************************************************************************
********** REPORT OF PROTEIN ANALYSIS  by the WHAT IF program **********
************************************************************************

Date : 2024-11-04
This report was created by WHAT IF version WHATCHECK15.0

This document is a WHAT_CHECK 14.0 report for a PDB-file. Each reported
fact has an assigned severity, one of:

error  : Items marked as errors are considered severe problems requiring
         immediate attention.
warning: Either less severe problems or uncommon structural features. These
         still need special attention.
note   : Statistical values, plots, or other verbose results of tests and
         analyses that have been performed.

If alternate conformations are present, only the first is evaluated. Hydrogen
atoms are only included if explicitly requested, and even then they are not
used in all checks. The software functions less well for non-canonical amino
acids and exotic ligands than for the 20 canonical residues and canonical
nucleic acids.

Some remarks regarding the output:

Residues/atoms in tables are normally given in a few parts:

A number. This is the internal sequence number of the residue used by WHAT IF.
    The first residues in the file get number 1, 2, etc.
The residue type. Normally this is a three letter amino acid type.
The sequence number, between brackets. This is the residue number as it was
    given in the input file. It can be followed by the insertion code.
The chain identifier. A single character. If no chain identifier was given in
    the input file, this will be a minus sign or a blank.
A model number. If no model number exists, like in most X-ray files, this will
    be a blank or occasionally a minus sign.
In case an atom is part of the output, the atom will be listed using the PDB
    nomenclature for type and identifier.

To indicate the normality of a score, the score may be expressed as a Z-value
   or Z-score. This is just the number of standard deviations that the score
   deviates from the expected value. A property of Z-values is that the
   root-mean-square of a group of Z-values (the RMS Z-value) is expected to be
   1.0. Z-values above 4.0 and below -4.0 are very uncommon. If a Z-score is
   used in WHAT IF, the accompanying text will explain how the expected value
   and standard deviation were obtained.
The names of nucleic acids are DGUA, DTHY, OCYT, OADE, etc. The first character
   is a D or O for DNA or RNA respectively. This circumvents ambiguities in the
   many old PDB files in which DNA and RNA were both called A, C, G, and T.



=========================================
==== Compound code /zata/tempdir/2dd8/wctemf/2dd8_final.pdb         ====
=========================================
 
# 1 # Note: Introduction
WHAT CHECK needs to read a PDB file before it can check it. It does a
series of checks upon reading the file. The results of these checks are
reported in this section (section 2.1). The rest of the report will be more
systematic in that section 2.2 reports on administrative problems. Section
2.3 gives descriptive output that is not directly validating things but
more telling you how WHAT CHECK interpreted the input file. Section 2.4
looks at B-factors, occupancies, and the presence/absence of (spurious)
atoms. Section 2.5 deals with nomenclature problems. Section 2.6 deals with
geometric problems like bond lengths and bond angles. Section 2.7 deals with
torsion angle issues. Section 2.8 looks at atomic clashes. Section 2.9 deals
with packing, accessibility, etc, issues. Section 2.10 deals with hydrogen
bonds, ion packing, and other things that can be summarized under the common
name charge-charge interactions. Section 2.11 gives a summary of whole report
and tells you (if applicable) which symmetry matrices were used. Section 2.12
tells the crystallographer which are the things most in need of manual
correction. And the last section, section 2.13, lists all residues sorted
by their need for visual inspection in light of the electron density.
WARNING. Date error on HEADER card:
HEADER                                                        2DD8
ATOM  *****  O1  PO4 H 501      39.013 -16.342  47.258  1.00 59.95       O1  O
ATOM  *****  O2  PO4 H 501      41.456 -16.327  46.742  1.00 54.31       O2  O
ATOM  *****  O3  PO4 H 501      40.220 -18.493  46.745  1.00 50.29       O3  O
ATOM  *****  O4  PO4 H 501      40.649 -17.303  48.903  1.00 51.80       O4  O
ATOM  *****  O   HOH H 503      44.815  -2.174  17.946  1.00 36.08       503 O
ATOM  *****  O   HOH H 504      45.530  -5.607  27.648  1.00 41.63       504 O
ATOM  *****  O   HOH H 505      63.180 -15.605  21.222  1.00 34.92       505 O
ATOM  *****  O   HOH H 506      47.614 -21.708  16.691  1.00 38.32       506 O
ATOM  *****  O   HOH H 507      48.534 -19.583  15.977  1.00 41.38       507 O
ATOM  *****  O   HOH H 508      52.386 -26.201  15.487  1.00 34.62       508 O
ATOM  *****  O   HOH H 509      68.708  -3.419  29.506  1.00 50.13       509 O
ATOM  *****  O   HOH H 510      61.982  -3.305  23.179  1.00 53.66       510 O
ATOM  *****  O   HOH H 511      67.000  -8.073  15.730  1.00 36.33       511 O
ATOM  *****  O   HOH H 513      37.684 -10.232  14.160  1.00 45.38       513 O
ATOM  *****  O   HOH H 514      67.140 -27.717  28.886  1.00 42.53       514 O
ATOM  *****  O   HOH H 515      44.021 -19.642  30.694  1.00 38.05       515 O
ATOM  *****  O   HOH H 516      28.349 -12.139  38.935  1.00 29.13       516 O
ATOM  *****  O   HOH H 517      22.096 -19.791  28.387  1.00 42.31       517 O
ATOM  *****  O   HOH H 518      35.235 -18.677  24.756  1.00 33.18       518 O
ATOM  *****  O   HOH H 519      39.073 -16.717  34.582  1.00 28.11       519 O
ATOM  *****  O   HOH H 520      39.543 -24.819  37.937  1.00 21.72       520 O
ATOM  *****  O   HOH H 521      39.538 -19.900  41.817  1.00 28.67       521 O
ATOM  *****  O   HOH H 522      37.141 -20.358  50.779  1.00 24.17       522 O
ATOM  *****  O   HOH H 523      35.618 -23.496  55.219  1.00 46.99       523 O
ATOM  *****  O   HOH H 524      41.361 -15.807  44.205  1.00 42.22       524 O
ATOM  *****  O   HOH H 525      29.949 -18.092  22.470  1.00 29.12       525 O
ATOM  *****  O   HOH H 526      29.029 -28.721  55.938  1.00 38.15       526 O
ATOM  *****  O   HOH H 528      36.973  -9.534  41.014  1.00 33.80       528 O
ATOM  *****  O   HOH H 529      21.482 -27.350  45.579  1.00 30.27       529 O
ATOM  *****  O   HOH H 530      43.119 -15.614  34.429  1.00 34.84       530 O
ATOM  *****  O   HOH H 531      43.546 -14.684  36.877  1.00 32.39       531 O
ATOM  *****  O   HOH H 532      42.846 -13.065  39.274  1.00 41.06       532 O
ATOM  *****  O   HOH H 533      39.396 -15.392  27.227  1.00 28.77       533 O
ATOM  *****  O   HOH H 534      68.083 -10.939  30.011  1.00 38.39       534 O
ATOM  *****  O   HOH H 535      46.056 -28.191  13.474  1.00 55.62       535 O
ATOM  *****  O   HOH H 536      53.150 -23.607  13.378  1.00 45.10       536 O
ATOM  *****  O   HOH H 537      56.111 -18.464  13.782  1.00 29.28       537 O
ATOM  *****  O   HOH H 538      56.363 -15.714   9.667  1.00 45.23       538 O
ATOM  *****  O   HOH H 539      51.578  -4.048  19.162  1.00 31.03       539 O
ATOM  *****  O   HOH H 540      56.181  -1.876  28.779  1.00 41.80       540 O
ATOM  *****  O   HOH H 541      46.930 -24.153  25.006  1.00 37.38       541 O
ATOM  *****  O   HOH H 542      47.515 -24.161  28.897  1.00 43.68       542 O
ATOM  *****  O   HOH H 543      46.071 -21.718  30.698  1.00 48.04       543 O
ATOM  *****  O   HOH H 544      69.967 -23.966  27.959  1.00 37.69       544 O
ATOM  *****  O   HOH H 545      67.236 -20.558  21.352  1.00 32.14       545 O
ATOM  *****  O   HOH H 546      43.396 -11.919  41.452  1.00 52.24       546 O
ATOM  *****  O   HOH H 547      25.709 -12.069  34.926  1.00 45.55       547 O
ATOM  *****  O   HOH H 549      26.501 -15.427  41.647  1.00 31.56       549 O
ATOM  *****  O   HOH H 550      21.287 -31.317  45.837  1.00 30.72       550 O
ATOM  *****  O   HOH H 551      25.501 -35.943  47.724  1.00 41.43       551 O
ATOM  *****  O   HOH H 552      25.956 -38.054  47.119  1.00 47.81       552 O
ATOM  *****  O   HOH H 553      24.325 -35.426  45.992  1.00 47.73       553 O
ATOM  *****  O   HOH H 554      41.543 -23.975  40.499  1.00 56.40       554 O
ATOM  *****  O   HOH H 555      40.786 -26.462  45.719  1.00 23.71       555 O
ATOM  *****  O   HOH H 556      39.381 -27.607  53.888  1.00 45.61       556 O
ATOM  *****  O   HOH H 557      42.324 -31.902  50.281  1.00 37.88       557 O
ATOM  *****  O   HOH H 558      39.454 -31.144  38.334  1.00 33.15       558 O
ATOM  *****  O   HOH H 560      32.202 -31.533  30.939  1.00 36.38       560 O
ATOM  *****  O   HOH H 561      36.161 -25.293  30.787  1.00 31.90       561 O
ATOM  *****  O   HOH H 562      37.017 -22.895  32.083  1.00 49.57       562 O
ATOM  *****  O   HOH H 563      30.166 -27.847  24.972  1.00 46.02       563 O
ATOM  *****  O   HOH H 564      29.594 -15.397  21.879  1.00 36.06       564 O
ATOM  *****  O   HOH H 565      28.293 -14.878  24.125  1.00 37.84       565 O
ATOM  *****  O   HOH H 566      27.837 -12.671  25.217  1.00 36.02       566 O
ATOM  *****  O   HOH H 567      35.773 -31.628  59.446  1.00 43.64       567 O
ATOM  *****  O   HOH H 568      36.179 -16.598  44.110  1.00 22.31       568 O
ATOM  *****  O   HOH H 570      40.242  -8.735  31.771  1.00 37.63       570 O
ATOM  *****  O   HOH H 571      45.345  -8.295  32.489  1.00 64.49       571 O
ATOM  *****  O   HOH H 572      70.454 -13.600  38.373  1.00 48.19       572 O
ATOM  *****  O   HOH H 573      67.599 -17.911  26.586  1.00 34.66       573 O
ATOM  *****  O   HOH H 575      65.459  -0.575  26.473  1.00 52.24       575 O
ATOM  *****  O   HOH H 576      64.390 -10.553  13.036  1.00 32.59       576 O
ATOM  *****  O   HOH H 577      26.801 -11.314  22.858  1.00 42.14       577 O
ATOM  *****  O   HOH H 578      41.245 -27.832  43.190  1.00 40.48       578 O
ATOM  *****  O   HOH H 579      42.137 -30.409  43.628  1.00 43.67       579 O
ATOM  *****  O   HOH H 580      43.492 -25.962  43.996  1.00 50.97       580 O
ATOM  *****  O   HOH H 581      44.541 -33.704  46.775  1.00 61.24       581 O
ATOM  *****  O   HOH H 582      45.219 -32.169  50.869  1.00 52.49       582 O
ATOM  *****  O   HOH H 583      37.604 -34.316  50.871  1.00 36.36       583 O
ATOM  *****  O   HOH H 584      36.298 -37.036  41.934  1.00 49.46       584 O
ATOM  *****  O   HOH H 585      28.021 -26.200  21.971  1.00 50.86       585 O
ATOM  *****  O   HOH H 586      30.368 -26.869  22.930  1.00 48.83       586 O
ATOM  *****  O   HOH H 590      32.474 -19.514  22.294  1.00 38.64       590 O
ATOM  *****  O   HOH H 591      37.229 -18.721  22.087  1.00 54.02       591 O
ATOM  *****  O   HOH H 593      30.372 -26.696  61.485  1.00 46.01       593 O
ATOM  *****  O   HOH H 595      35.944 -12.467  47.290  1.00 36.16       595 O
ATOM  *****  O   HOH H 596      37.599 -13.967  47.454  1.00 36.76       596 O
ATOM  *****  O   HOH H 597      45.797 -28.094  19.813  1.00 35.57       597 O
ATOM  *****  O   HOH H 598      48.503 -24.892  14.144  1.00 46.63       598 O
ATOM  *****  O   HOH H 599      41.404 -17.372  35.934  1.00 39.86       599 O
ATOM  *****  O   HOH H 600      41.138  -8.519  34.396  1.00 42.57       600 O
ATOM  *****  O   HOH H 605      28.758 -23.594  61.736  1.00 56.51       605 O
ATOM  *****  O   HOH H 606      44.096 -17.394  31.083  1.00 46.08       606 O
ATOM  *****  O   HOH H 608      40.175  -8.386  29.402  1.00 45.53       608 O
ATOM  *****  O   HOH H 609      56.242  -4.435  15.052  1.00 52.69       609 O
ATOM  *****  O   HOH H 610      61.729  -2.855  25.993  1.00 48.84       610 O
ATOM  *****  O   HOH H 611      33.419 -10.655  16.944  1.00 67.08       611 O
ATOM  *****  O   HOH H 612      31.048 -44.473  50.131  1.00 52.75       612 O
ATOM  *****  O   HOH H 613      21.995 -16.789  34.098  1.00 49.42       613 O
ATOM  *****  O   HOH H 614      41.950 -28.565  38.617  1.00 57.74       614 O
ATOM  *****  O   HOH H 617      29.261 -27.333  59.450  1.00 48.72       617 O
ATOM  *****  O   HOH H 618      25.564 -27.074  62.706  1.00 59.53       618 O
ATOM  *****  O   HOH H 619      26.661  -9.744  28.531  1.00 39.40       619 O
ATOM  *****  O   HOH H 620      30.876 -46.606  51.341  1.00 47.78       620 O
ATOM  *****  O   HOH H 621      56.890 -21.652  34.890  1.00 39.15       621 O
ATOM  *****  O   HOH H 622      70.206 -10.944  37.250  1.00 44.19       622 O
ATOM  *****  O   HOH H 625      20.412 -21.679  25.457  1.00 54.20       625 O
ATOM  *****  O   HOH L 216      56.559 -20.924  14.506  1.00 25.68       216 O
ATOM  *****  O   HOH L 217      57.046 -22.924   3.384  1.00 57.52       217 O
ATOM  *****  O   HOH L 218      58.185 -17.855   6.945  1.00 60.13       218 O
ATOM  *****  O   HOH L 219      61.939 -29.011   5.100  1.00 46.63       219 O
ATOM  *****  O   HOH L 220      56.621 -26.350   9.961  1.00 35.18       220 O
ATOM  *****  O   HOH L 221      71.379 -26.892   5.974  1.00 51.99       221 O
ATOM  *****  O   HOH L 222      67.012 -25.804  16.808  1.00 32.41       222 O
ATOM  *****  O   HOH L 223      69.278 -25.227  15.613  1.00 38.21       223 O
ATOM  *****  O   HOH L 224      48.147 -29.555  21.281  1.00 26.43       224 O
ATOM  *****  O   HOH L 225      72.341 -34.748  14.260  1.00 45.80       225 O
ATOM  *****  O   HOH L 226      71.072 -38.425  17.140  1.00 41.51       226 O
ATOM  *****  O   HOH L 227      67.187 -38.887   7.205  1.00 60.96       227 O
ATOM  *****  O   HOH L 228      65.736 -40.032  12.888  1.00 47.69       228 O
ATOM  *****  O   HOH L 229      56.141 -47.280  31.358  1.00 50.53       229 O
ATOM  *****  O   HOH L 230      69.613 -22.129   9.711  1.00 46.32       230 O
ATOM  *****  O   HOH L 231      55.999 -22.944  13.125  1.00 35.52       231 O
ATOM  *****  O   HOH L 232      47.335 -29.885  15.801  1.00 47.90       232 O
ATOM  *****  O   HOH L 233      34.115 -50.369  35.995  1.00 31.90       233 O
ATOM  *****  O   HOH L 234      35.576 -46.360  36.376  1.00 21.85       234 O
ATOM  *****  O   HOH L 235      26.789 -44.374  39.343  1.00 27.43       235 O
ATOM  *****  O   HOH L 236      21.235 -27.870  39.715  1.00 25.04       236 O
ATOM  *****  O   HOH L 237      11.643 -39.392  34.931  1.00 29.51       237 O
ATOM  *****  O   HOH L 238      46.128 -28.367  24.949  1.00 48.44       238 O
ATOM  *****  O   HOH L 239      29.851 -38.432  38.375  1.00 29.02       239 O
ATOM  *****  O   HOH L 241      20.876 -29.076  43.874  1.00 35.86       241 O
ATOM  *****  O   HOH L 242      30.440 -29.045  33.135  1.00 26.07       242 O
ATOM  *****  O   HOH L 243      31.990 -29.838  25.088  1.00 37.34       243 O
ATOM  *****  O   HOH L 244      52.822 -31.637   8.406  1.00 48.16       244 O
ATOM  *****  O   HOH L 245      51.328 -31.231  28.867  1.00 30.28       245 O
ATOM  *****  O   HOH L 246      44.803 -33.198  30.156  1.00 38.28       246 O
ATOM  *****  O   HOH L 248      69.505 -38.132  31.124  1.00 55.17       248 O
ATOM  *****  O   HOH L 249      57.463 -43.068  32.699  1.00 47.92       249 O
ATOM  *****  O   HOH L 251      49.793 -44.336  32.857  1.00 47.51       251 O
ATOM  *****  O   HOH L 252      56.278 -37.724  31.261  1.00 38.66       252 O
ATOM  *****  O   HOH L 253      55.927 -35.451  31.148  1.00 39.42       253 O
ATOM  *****  O   HOH L 256      45.355 -32.665  18.878  1.00 47.61       256 O
ATOM  *****  O   HOH L 259      67.495 -25.835   4.781  1.00 44.20       259 O
ATOM  *****  O   HOH L 260      43.950 -46.454  31.324  1.00 58.05       260 O
ATOM  *****  O   HOH L 261      40.969 -47.430  32.461  1.00 39.36       261 O
ATOM  *****  O   HOH L 262      42.343 -42.142  26.020  1.00 40.11       262 O
ATOM  *****  O   HOH L 263      29.882 -46.017  24.210  1.00 34.66       263 O
ATOM  *****  O   HOH L 264      29.391 -40.608  22.105  1.00 41.95       264 O
ATOM  *****  O   HOH L 265      28.195 -43.616  23.151  1.00 59.62       265 O
ATOM  *****  O   HOH L 266      26.563 -47.522  23.344  1.00 42.02       266 O
ATOM  *****  O   HOH L 267      25.895 -52.090  22.135  1.00 66.29       267 O
ATOM  *****  O   HOH L 268      24.241 -37.304  24.018  1.00 30.96       268 O
ATOM  *****  O   HOH L 269      16.639 -36.368  25.763  1.00 29.23       269 O
ATOM  *****  O   HOH L 270      38.017 -33.838  31.597  1.00 47.48       270 O
ATOM  *****  O   HOH L 271      40.441 -34.691  26.355  1.00 37.53       271 O
ATOM  *****  O   HOH L 272      41.294 -37.418  24.474  1.00 50.45       272 O
ATOM  *****  O   HOH L 273      39.368 -32.688  24.770  1.00 41.34       273 O
ATOM  *****  O   HOH L 274      40.807 -34.853  35.940  1.00 46.93       274 O
ATOM  *****  O   HOH L 275      41.284 -38.125  37.466  1.00 39.38       275 O
ATOM  *****  O   HOH L 276      40.790 -30.730  28.971  1.00 48.22       276 O
ATOM  *****  O   HOH L 277      41.243 -33.313  28.882  1.00 41.92       277 O
ATOM  *****  O   HOH L 278      38.531 -45.381  39.861  1.00 48.48       278 O
ATOM  *****  O   HOH L 279       8.091 -20.657  35.973  1.00 35.85       279 O
ATOM  *****  O   HOH L 280       4.191 -26.186  38.431  1.00 41.64       280 O
ATOM  *****  O   HOH L 281       6.244 -22.681  39.843  1.00 45.26       281 O
ATOM  *****  O   HOH L 282      28.884 -51.445  29.073  1.00 29.19       282 O
ATOM  *****  O   HOH L 283      29.828 -49.125  30.536  1.00 27.48       283 O
ATOM  *****  O   HOH L 286      47.384 -44.703  13.499  1.00 50.65       286 O
ATOM  *****  O   HOH L 287      58.462 -50.814  25.104  1.00 52.23       287 O
ATOM  *****  O   HOH L 288      60.972 -30.505  30.518  1.00 42.81       288 O
ATOM  *****  O   HOH L 289      48.021 -33.526  15.531  1.00 34.40       289 O
ATOM  *****  O   HOH L 290      16.034 -24.442  50.201  1.00 43.08       290 O
ATOM  *****  O   HOH L 291      11.943 -27.903  44.607  1.00 36.92       291 O
ATOM  *****  O   HOH L 292      12.592 -26.442  46.428  1.00 39.38       292 O
ATOM  *****  O   HOH L 294      32.197 -53.741  26.594  1.00 42.66       294 O
ATOM  *****  O   HOH L 296      71.566 -32.334  14.792  1.00 41.44       296 O
ATOM  *****  O   HOH L 299      23.236 -38.833  41.961  1.00 34.74       299 O
ATOM  *****  O   HOH L 301      30.697 -39.102  23.511  1.00 38.93       301 O
ATOM  *****  O   HOH L 302      46.947 -40.202  36.839  1.00 52.23       302 O
ATOM  *****  O   HOH L 303       5.781 -32.693  41.718  1.00 46.66       303 O
ATOM  *****  O   HOH L 304      12.562 -44.494  35.263  1.00 35.72       304 O
ATOM  *****  O   HOH L 305      14.717 -31.972  44.863  1.00 43.88       305 O
ATOM  *****  O   HOH L 306      11.548 -42.958  36.342  1.00 37.63       306 O
ATOM  *****  O   HOH L 307      11.674 -44.264  38.292  1.00 52.78       307 O
ATOM  *****  O   HOH L 309      45.820 -43.608  11.946  1.00 67.44       309 O
ATOM  *****  O   HOH L 310      64.215 -41.833  18.040  1.00 43.24       310 O
ATOM  *****  O   HOH L 312      51.016 -33.519  11.923  1.00 36.52       312 O
ATOM  *****  O   HOH L 313      22.674 -35.328  25.065  1.00 37.65       313 O
ATOM  *****  O   HOH L 314      18.576 -35.365  24.187  1.00 47.39       314 O
ATOM  *****  O   HOH L 315       6.668 -20.494  38.120  1.00 49.07       315 O
ATOM  *****  O   HOH L 316      10.373 -31.187  30.602  1.00 39.14       316 O
ATOM  *****  O   HOH L 319      65.323 -35.850  17.625  1.00 37.15       319 O
ATOM  *****  O   HOH L 320      54.458 -43.943  35.872  1.00 52.79       320 O
ATOM  *****  O   HOH L 321      48.061 -31.566  16.611  1.00 43.45       321 O
ATOM  *****  O   HOH L 322      17.224 -33.095  23.581  1.00 47.98       322 O
ATOM  *****  O   HOH L 323      24.238 -30.874  23.550  1.00 52.05       323 O
ATOM  *****  O   HOH S  53      86.863 -19.984  12.584  1.00 46.87        53 O
ATOM  *****  O   HOH S  54      80.241  -7.764  14.040  1.00 37.79        54 O
ATOM  *****  O   HOH S  55      67.727 -14.061   3.067  1.00 52.24        55 O
ATOM  *****  O   HOH S  56      71.586  -7.009  -2.742  1.00 44.91        56 O
ATOM  *****  O   HOH S  59      71.175  10.898   5.720  1.00 48.09        59 O
ATOM  *****  O   HOH S  60      76.421  12.677   9.946  1.00 61.04        60 O
ATOM  *****  O   HOH S  69      67.960  -7.770  13.430  1.00 41.80        69 O
ATOM  *****  O   HOH S  70      67.751  -9.304  10.922  1.00 39.86        70 O
ATOM  *****  O   HOH S  71      63.581 -10.523  10.225  1.00 43.36        71 O
ATOM  *****  O   HOH S  72      65.383 -14.647  18.209  1.00 37.44        72 O
ATOM  *****  O   HOH S 152      87.469 -25.152  14.396  1.00 53.01       152 O
ATOM  *****  O   HOH S 153      84.503 -22.329  14.508  1.00 42.97       153 O
ATOM  *****  O   HOH S 154      90.371 -10.425  12.276  1.00 48.40       154 O
ATOM  *****  O   HOH S 155      89.237  -5.869  10.473  1.00 35.65       155 O
ATOM  *****  O   HOH S 156      76.063 -23.855  13.548  1.00 27.65       156 O
ATOM  *****  O   HOH S 157      88.264 -13.906   4.283  1.00 39.05       157 O
ATOM  *****  O   HOH S 158      71.550  -6.346  17.497  1.00 39.87       158 O
ATOM  *****  O   HOH S 159      72.877  -6.749  20.023  1.00 37.23       159 O
ATOM  *****  O   HOH S 160      73.193 -10.272  20.275  1.00 32.24       160 O
ATOM  *****  O   HOH S 161      69.068 -14.810  10.656  1.00 35.68       161 O
ATOM  *****  O   HOH S 162      70.741   6.270   5.087  1.00 60.07       162 O
ATOM  *****  O   HOH S 163      71.007   6.466   9.303  1.00 41.62       163 O
ATOM  *****  O   HOH S 165      82.682 -19.381  25.592  1.00 40.64       165 O
ATOM  *****  O   HOH S 166      82.368 -17.191  29.976  1.00 39.10       166 O
ATOM  *****  O   HOH S 167      83.108  -6.893  26.030  1.00 30.14       167 O
ATOM  *****  O   HOH S 168      75.650  -0.213  21.676  1.00 29.73       168 O
ATOM  *****  O   HOH S 169      83.883  -9.922  -6.281  1.00 61.07       169 O
ATOM  *****  O   HOH S 174      63.681 -13.215  19.730  1.00 34.88       174 O
ATOM  *****  O   HOH S 179      71.914 -21.967  29.649  1.00 39.42       179 O
ATOM  *****  O   HOH S 213      71.452 -22.452  -6.211  1.00 49.65       213 O
ATOM  *****  O   HOH S 219      70.499 -19.632  29.691  1.00 33.13       219 O
ATOM  *****  O   HOH S 232      87.860 -13.069  16.819  1.00 44.04       232 O
ATOM  *****  O   HOH S 234      87.064  -5.869  13.776  1.00 36.58       234 O
ATOM  *****  O   HOH S 235      90.927 -14.255   6.111  1.00 47.20       235 O
ATOM  *****  O   HOH S 236      83.336 -12.671  -1.198  1.00 43.76       236 O
ATOM  *****  O   HOH S 238      65.634  -6.631   8.321  1.00 45.41       238 O
ATOM  *****  O   HOH S 239      65.875  -6.388  13.647  1.00 51.12       239 O
ATOM  *****  O   HOH S 240      72.273   2.736  20.584  1.00 41.49       240 O
ATOM  *****  O   HOH S 241      88.562   8.431   9.792  1.00 59.54       241 O
ATOM  *****  O   HOH S 266      70.547 -18.372  32.205  1.00 45.92       266 O
ATOM  *****  O   HOH S 269      90.370  -7.925  12.962  1.00 57.02       269 O
ATOM  *****  O   HOH S 270      85.010 -31.909  -4.323  1.00 45.02       270 O
ATOM  *****  O   HOH S 271      66.706 -13.734   0.270  1.00 55.26       271 O
ATOM  *****  O   HOH S 272      78.488 -10.931  -9.127  1.00 51.21       272 O
ATOM  *****  O   HOH S 275      83.384 -10.416  28.292  1.00 43.48       275 O
ATOM  *****  O   HOH S 277      86.809  -8.988  18.623  1.00 42.79       277 O
ATOM  *****  O   HOH S 286      72.212 -22.723  13.931  1.00 42.47       286 O
ATOM  *****  O   HOH S 293      88.776 -15.748   7.829  1.00 33.17       293 O
ATOM  *****  O   HOH S 294      80.100  -0.168   7.636  1.00 40.62       294 O
ATOM  *****  O   HOH S 295      84.380 -16.196  24.392  1.00 45.20       295 O
ATOM  *****  O   HOH S 296      78.396   4.416  -0.115  1.00 56.59       296 O
ATOM  *****  O   HOH S 297      78.482   6.314   9.851  1.00 45.70       297 O
ATOM  *****  O   HOH S 298      76.585   7.872  20.747  1.00 44.20       298 O
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
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ERROR reading coordinate file. WHAT IF is trying to recover.
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The line in the input file that created this problem is:
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The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
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The line in the input file that created this problem is:
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ERROR reading coordinate file. WHAT IF is trying to recover.
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The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
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ERROR reading coordinate file. WHAT IF is trying to recover.
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# 2 # Note: Header records from PDB file
Header records from PDB file.
 
HEADER                                                        2DD8
 
# 3 # Error: Missing unit cell information
No SCALE matrix is given in the PDB file.
 
# 4 # Note: Proposal for corrected SCALE matrix
A corrected SCALE matrix has been derived.
 
Proposed scale matrix
  0.015458  0.000000  0.002194
  0.000000  0.014575  0.000000
  0.000000  0.000000  0.012612
 
# 5 # Warning: Problem detected upon counting molecules and matrices
The parameter Z as given on the CRYST card represents the molecular
multiplicity in the crystallographic cell. Normally, Z equals the number of
matrices of the space group multiplied by the number of NCS relations. The
value of Z is multiplied by the integrated molecular weight of the molecules
in the file to determine the Matthews coefficient. This relation is being
validated in this option. Be aware that the validation can get confused if
both multiple copies of the molecule are present in the ATOM records and
MTRIX records are present in the header of the PDB file.
 
 Space group as read from CRYST card: P 1 21 1
 Number of matrices in space group: 2
 Highest polymer chain multiplicity in structure: 1
 Highest polymer chain multiplicity according to SEQRES: 1
 No explicit MTRIX NCS matrices found in the input file
 Value of Z as found on the CRYST1 card: 0
 Z, symmetry, and molecular multiplicity disagree
 Could it be that Z must be: 2
 
# 6 # Warning: Matthews Coefficient (Vm) high
 
The Matthews coefficient [REF] is defined as the density of the protein
structure in cubic Angstroms per Dalton. Normal values are between 1.5
(tightly packed, little room for solvent) and 4.0 (loosely packed, much
space for solvent). Some very loosely packed structures can get values a bit
higher than that.
 
Very high numbers are most often caused by giving the wrong value for Z on
the CRYST1 card (or not giving this number at all), but can also result from
large fractions missing out of the molecular weight (e.g. a lot of UNK
residues, or DNA/RNA missing from virus structures).
 
 Molecular weight of all polymer chains: 67284.727
 Volume of the Unit Cell V= 351940.562
 Space group multiplicity: 2
 No NCS symmetry matrices (MTRIX records) found in PDB file
 Matthews coefficient for observed atoms and Z is high: Vm= 5.231
 No Matthews coefficient given in REMARK 280
 Could it be that Z must be: 2
 This number is the multiplication of the spacegroup and NCS symmetry count
 Matthews coefficient for observed atoms and corrected Z: Vm= 2.615
 
# 7 # Note: All atoms are sufficiently far away from symmetry axes
None of the atoms in the structure is closer than 0.77 Angstrom to a proper
symmetry axis.
 
# 8 # Note: Chain identifiers OK
WHAT CHECK has not detected any serious chain identifier problems. But be
aware that WHAT CHECK doesn't care about the chain identifiers of waters.
 
# 9 # Note: No strange inter-chain connections detected
No covalent bonds have been detected between molecules with non-identical
chain identifiers.
 
# 10 # Note: No duplicate atom names in ligands
All atom names in ligands (if any) seem adequately unique.
 
# 11 # Note: In all cases the primary alternate atom was used
WHAT CHECK saw no need to make any alternate atom corrections (which means
they either are all correct, or there are none).
 
# 12 # Note: No residues detected inside ligands
Either this structure does not contain ligands with amino acid groups inside
it, or their naming is proper (enough).
 
# 13 # Note: No attached groups interfere with hydrogen bond calculations
It seems there are no sugars, lipids, etc., bound (or very close) to atoms
that otherwise could form hydrogen bonds.
 
# 14 # Note: No probable side chain atoms with zero occupancy detected.
Either there are no side chain atoms with zero occupancy, or the side chain
atoms with zero occupancy were not present in the input PDB file (in which
case they are listed as missing atoms), or their positions are sufficiently
improbable to warrant a zero occupancy.
 
# 15 # Note: No probable backbone atoms with zero occupancy detected.
Either there are no backbone atoms with zero occupancy, or the backbone
atoms with zero occupancy were left out of the input PDB file (in
which case they are listed as missing atoms), or their positions are
sufficiently improbable to warrant a zero occupancy.
 
# 16 # Note: All residues have a complete backbone.
No residues have missing backbone atoms.
 
# 17 # Note: No C-alpha only residues
There are no residues that consist of only an alpha carbon atom.
 
# 18 # Note: Content of the PDB file as interpreted by WHAT CHECK
Content of the PDB file as interpreted by WHAT CHECK.
WHAT CHECK has read your PDB file, and stored it internally in what is called
'the soup'. The content of this soup is listed here. An extensive explanation
of all frequently used WHAT CHECK output formats can be found at
swift.cmbi.ru.nl. Look under output formats. A course on reading this
'Molecules' table is part of the WHAT CHECK website.
 
     1     1 (    2)   220 (  216) H Protein             To check
     2   221 (    2)   432 (  213) L Protein             To check
     3   433 (  321)   624 (  512) S Protein             To check
     4   625 ( 1330)   625 ( 1330) S Sugar               To check
     5   626 (  501)   626 (  501) H PO4                 To check
     6   627 ( HOH )   627 ( HOH ) H water   (    1)     To check
     7   628 ( HOH )   628 ( HOH ) L water   (    1)     To check
     8   629 ( HOH )   629 ( HOH ) S water   (    1)     To check
MODELs skipped upon reading PDB file: 0
X-ray structure. No MODELs found
The total number of amino acids found is 624
of which 3 have poor or (essentially) missing atoms
No nucleic acids observed in input file
Number of (recognized) sugars: 1
 of which one has poor or (essentially) missing atoms')
 
Number of water molecules: 3
Residue numbers increase monotonously OK
ERROR. File not found:
TAPEOUT.DAT
ERROR. File not found:
TAPEOUT.DAT
ERROR. File not found:
TAPEOUT.DAT
 
# 19 # Note: Ramachandran plot
In this Ramachandran plot x-signs represent glycines, squares represent
prolines, and plus-signs represent the other residues. If too many
plus-signs fall outside the contoured areas then the molecule is poorly
refined (or worse). Proline can only occur in the narrow region around
phi=-60 that also falls within the other contour islands.
 
In a colour picture, the residues that are part of a helix are shown in blue,
strand residues in red. Preferred regions for helical residues are drawn in
blue, for strand residues in red, and for all other residues in green. A full
explanation of the Ramachandran plot together with a series of examples can
be found at the WHAT CHECK website [REF].
 
In the TeX file, a plot has been inserted here
 
Chain identifier: H
 
# 20 # Note: Ramachandran plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: L
 
# 21 # Note: Ramachandran plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: S
 
# 22 # Note: Secondary structure
This is the secondary structure according to DSSP. Only helix (H), overwound
or 3/10-helix (3), strand (S), turn (T) and coil (blank) are shown [REF].
All DSSP related information can be found at swift.cmbi.ru.nl/gv/dssp/
This is not really a structure validation option, but a very scattered
secondary structure (i.e. many strands of only a few residues length, many
Ts inside helices, etc) tends to indicate a poor structure. A full
explanation of the DSSP secondary structure determination program together
with a series of examples can be found at the WHAT CHECK website [REF].
 
Secondary structure assignment
                     10        20        30        40        50        60
                      |         |         |         |         |         |
    1 -   60 VQLQQSGAEVKKPGSSVKVSCKASGGTFSSYTISWVRQAPGQGLEWMGGITPILGIANYA
(   2)-(  60)
                     70        80        90       100       110       120
                      |         |         |         |         |         |
   61 -  120 QKFQGRVTITTDESTSTAYMELSSLRSEDTAVYYCARDTVMGGMDVWGQGTTVTVSSAST
(  61)-( 116)
                    130       140       150       160       170       180
                      |         |         |         |         |         |
  121 -  180 KGPSVFPLAPSSKSTSGGTSALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLY
( 117)-( 176)
                    190       200       210       220
                      |         |         |         |
  181 -  220 SLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC
( 177)-( 216)
                    230       240       250       260       270       280
                      |         |         |         |         |         |
  221 -  280 SYELTQPPSVSVAPGKTARITCGGNNIGSKSVHWYQQKPGQAPVLVVYDDSDRPSGIPER
(   2)-(  61)
                    290       300       310       320       330       340
                      |         |         |         |         |         |
  281 -  340 FSGSNSGNTATLTISRVEAGDEADYYCQVWDSSSDYVFGTGTKVTVLGQPKANPTVTLFP
(  62)-( 120)
                    350       360       370       380       390       400
                      |         |         |         |         |         |
  341 -  400 PSSEEFQANKATLVCLISDFYPGAVTVAWKADGSPVKAGVETTKPSKQSNNKYAASSYLS
( 121)-( 181)
                    410       420       430
                      |         |         |
  401 -  432 LTPEQWKSHRSYSCQVTHEGSTVEKTVAPTEC
( 182)-( 213)
                  440       450       460       470       480       490
                    |         |         |         |         |         |
  433 -  492 NLCPFGEVFNATKFPSVYAWERKKISNCVADYSVLYNSTFFSTFKCYGVSATKLNDLCFS
( 321)-( 380)
                  500       510       520       530       540       550
                    |         |         |         |         |         |
  493 -  552 NVYADSFVVKGDDVRQIAPGQTGVIADYNYKLPDDFMGCVLAWNTRNIDATSTGNYNYKY
( 381)-( 440)
                  560       570       580       590       600       610
                    |         |         |         |         |         |
  553 -  612 RYLRHGKLRPFERDISNVPFSPDGKPCTPPALNCYWPLNDYGFYTTTGIGYQPYRVVVLS
( 441)-( 500)
                  620
                    |
  613 -  624 FELLNAPATVCG
( 501)-( 512)
 
 
 
 
# 23 # Note: No rounded coordinates detected
No significant rounding of atom coordinates has been detected.
 
# 24 # Note: No artificial side chains detected
No artificial side-chain positions characterized by chi-1=0.0 or chi-1=180.0
have been detected.
 
# 25 # Note: No missing atoms detected in residues
All expected atoms are present in residues. This validation option has not
looked at 'things' that can or should be attached to the elementary building
blocks (amino acids, nucleotides). Even the C-terminal oxygens are treated
separately.
 
# 26 # Warning: B-factors outside the range 0.0 - 100.0
In principle, B-factors can have a very wide range of values, but in
practice, B-factors should not be zero while B-factors above 100.0
are a good indicator that the location of that atom is meaningless. Be
aware that the cutoff at 100.0 is arbitrary. 'High' indicates that atoms
with a B-factor > 100.0 were observed; 'Zero' indicates that atoms with
a B-factor of zero were observed.
 
  220 CYS  ( 216-) H  -   High
  431 GLU  ( 212-) L  -   High
  432 CYS  ( 213-) L  -   High
  625 NAG  (1330-) S  -   High
 
# 27 # Note: C-terminus capping
The residues listed in the table below are either C-terminal or pseudo
C-terminal (i.e. last residue before a missing residue).
In X-ray the coordinates must be located in density. Mobility or disorder
sometimes cause this density to be so poor that the positions of the atoms
cannot be determined. Crystallographers tend to leave out the atoms in such
cases. In many cases the N- or C-terminal residues are too disordered to see.
In case of the N-terminus, you can often see from the residue numbers if
there are missing residues; at the C-terminus this is impossible. Therefore,
often the position of the backbone nitrogen of the first residue missing
at the C-terminal end is calculated and added to indicate that there
are missing residues. As a single N causes validation trouble, we remove
these single-N-residues before doing the validation. If this happened,
the label -N is added to the pseudo C-terminus. Other labels can be +X
in case something weird is bound to the backbone C, or +OXT if a spurious
OXT atom is found. -OXT indicates that an expected OXT is missing. 'Swap'
means that the O' and O'' (O and OXT in PDB files) have been swapped in
terms of nomenclature. 'Bad' means that something bad happened that WHAT IF
does not understand. In such cases you might get three residue numbers in
square brackets; one of those might be what WHAT IF had expected to find,
but then it also might not). In case of chain breaks the number of missing
residues is listen in round brackets. OK means what it suggests...
 
Be aware that we cannot easily see the difference between these errors and
errors in the chain and residue numbering schemes. So do not blindly trust
the table below. If you get weird errors at, or near, the left-over
incomplete C-terminal residue, please check by hand if a missing Oxt or
a removed single N is the cause. Also, many peptidic ligands get the same
chain identifier as the larger protein they are bound to. In such cases there
are more than one C-termini and OXTs with the same ID. WHAT IF gives some
random warnings about these cases. So, don't take everything at face value,
but think for yourself.
 
  220 CYS  ( 216-) H  -        OK
  432 CYS  ( 213-) L  -        OK
  624 GLY  ( 512-) S  -        OK
 
# 28 # Note: Weights administratively correct
All atomic occupancy factors ('weights') fall in the 0.0--1.0 range, which
makes them administratively correct.
 
# 29 # Note: Normal distribution of occupancy values
 
The distribution of the occupancy values in this file seems 'normal'.
 
Be aware that this evaluation is merely the result of comparing this file
with about 500 well-refined high-resolution files in the PDB. If this file
has much higher or much lower resolution than the PDB files used
in WHAT CHECK's training set, non-normal values might very well be perfectly
fine, or normal values might actually be not so normal. So, this check is
actually more an indicator and certainly not a check in which I have great
confidence.
 
# 30 # Note: All occupancies seem to add up to 0.0 - 1.0.
In principle, the occupancy of all alternates of one atom should add up till
0.0 - 1.0. 0.0 is used for the missing atom (i.e. an atom not seen in the
electron density). Obviously, there is nothing terribly wrong when a few
occupancies add up to a bit more than 1.0, because the mathematics of
refinement allow for that. However, if it happens often, it seems worth
evaluating this in light of the refinement protocol used.
 
# 31 # Warning: What type of B-factor?
WHAT CHECK does not yet know well how to cope with B-factors in case TLS has
been used. It simply assumes that the B-factor listed on the ATOM and HETATM
cards are the total B-factors. When TLS refinement is used that assumption
sometimes is not correct. The header of the PDB file states that TLS groups
were used. So, if WHAT CHECK complains about your  B-factors, while you think
that they are OK, then check for TLS related B-factor problems first.
 
Number of TLS groups mentione in PDB file header: 3
 
Temperature not mentioned in PDB file. This most likely means
that the temperature record is absent.
Room temperature assumed
 
# 32 # Note: Number of buried atoms with low B-factor is OK
For protein structures determined at room temperature, no more than about 1
percent of the B factors of buried atoms is below 5.0. In liquid
nitrogen this percentage is allowed to be higher, of course.
 
Percentage of buried atoms with B less than 5 :   0.00
 
# 33 # Note: B-factor distribution normal
The distribution of B-factors within residues is within expected ranges.
A value over 1.5 here would mean that the B-factors show signs of
over-refinement.
 
RMS Z-score :  0.624 over    4229 bonds
Average difference in B over a bond :    1.52
RMS difference in B over a bond :    2.25
 
# 34 # Note: B-factor plot
The average atomic B-factor per residue is plotted as function of the residue
number.
 
In the TeX file, a plot has been inserted here
 
Chain identifier: H
 
# 35 # Note: B-factor plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: L
 
# 36 # Note: B-factor plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: S
 
# 37 # Note: Introduction to the nomenclature section.
Nomenclature problems seem, at first, rather unimportant. After all who
cares if we call the delta atoms in leucine delta2 and delta1 rather than
the other way around. Chemically speaking that is correct. But structures
have not been solved and deposited just for chemists to look at them. Most
times a structure is used, it is by software in a bioinformatics lab. And
if they compare structures in which the one used C delta1 and delta2 and the
other uses C delta2 and delta1, then that comparison will fail. Also, we
recalculate all structures every so many years to make sure that everybody
always can get access to the best coordinates that can be obtained from
the (your?) experimental data. These recalculations will be troublesome if
there are nomenclature problems.
 
Several nomenclature problems actually are worse than that. At the
WHAT CHECK website [REF] you can get an overview of the importance of all
nomenclature problems that we list.
 
# 38 # Note: Valine nomenclature OK
No errors were detected in valine nomenclature.
 
# 39 # Note: Threonine nomenclature OK
No errors were detected in threonine nomenclature.
 
# 40 # Note: Isoleucine nomenclature OK
No errors were detected in isoleucine nomenclature.
 
# 41 # Note: Leucine nomenclature OK
No errors were detected in leucine nomenclature.
 
# 42 # Note: Arginine nomenclature OK
No errors were detected in arginine nomenclature.
 
# 43 # Note: Tyrosine torsion conventions OK
No errors were detected in tyrosine torsion angle conventions.
 
# 44 # Note: Phenylalanine torsion conventions OK
No errors were detected in phenylalanine torsion angle conventions.
 
# 45 # Note: Aspartic acid torsion conventions OK
No errors were detected in aspartic acid torsion angle conventions.
 
# 46 # Note: Glutamic acid torsion conventions OK
No errors were detected in glutamic acid torsion angle conventions.
 
# 47 # Note: Phosphate group names OK in DNA/RNA
No errors were detected in nucleic acid phosphate group naming conventions
(or this structure contains no nucleic acids).
 
# 48 # Note: SO4/PO4 atom names OK
No errors were detected in SO4/PO4 atom naming conventions.
 
# 49 # Note: Heavy atom naming OK
No errors were detected in the atom names for non-hydrogen atoms. Please
be aware that the PDB wants us to deliberately make some nomenclature errors;
especially in non-canonical amino acids.
 
# 50 # Note: No decreasing residue numbers
All residue numbers are strictly increasing within each chain.
 
# 51 # Note: All bond lengths OK
All bond lengths are in agreement with standard bond lengths using a
tolerance of 4 sigma (both standard values and sigma for amino acids
have been taken from Engh and Huber [REF], for DNA/RNA from Parkinson
et al [REF]).
 
# 52 # Note: Normal bond length variability
Bond lengths were found to deviate normally from the standard bond lengths
(values for Protein residues were taken from Engh and Huber [REF], for
DNA/RNA from Parkinson et al [REF]).
 
 RMS Z-score for bond lengths: 0.455
 RMS-deviation in bond distances: 0.011
 
# 53 # Note: No bond length directionality
Comparison of bond distances with Engh and Huber [REF] standard values for
protein residues and Parkinson et al [REF] values for DNA/RNA does not show
significant systematic deviations.
 
# 54 # Warning: Unusual bond angles
The bond angles listed in the table below were found to deviate more than 4
sigma from standard bond angles (both standard values and sigma for protein
residues have been taken from Engh and Huber [REF], for DNA/RNA from
Parkinson et al [REF]). In the table below for each strange angle the bond
angle and the number of standard deviations it differs from the standard
values is given. Please note that disulphide bridges are neglected. Atoms
starting with "-" belong to the previous residue in the sequence.
 
   72 ASP  (  72-) H  -    CA   CB   CG  117.25    4.7
   99 THR  (  96-) H  -    C    CA   CB  118.66    4.5
  360 PHE  ( 140-) L  -    CA   CB   CG  118.06    4.3
  383 THR  ( 163-) L  -    C    CA   CB  101.84   -4.3
  468 TYR  ( 356-) S  -    CA   CB   CG  121.24    4.0
  472 PHE  ( 360-) S  -    CA   CB   CG  119.43    5.6
 
# 55 # Note: Normal bond angle variability
Bond angles were found to deviate normally from the mean standard bond angles
(normal values for protein residues were taken from Engh and Huber [REF], for
DNA/RNA from Parkinson et al [REF]). The RMS Z-score given below is expected
to be near 1.0 for a normally restrained data set, and this is indeed
observed for very high resolution X-ray structures.
 
 RMS Z-score for bond angles: 0.724
 RMS-deviation in bond angles: 1.386
 
# 56 # Note: Residue hand check OK
No atoms are observed that have the wrong handedness. Be aware, though, that
WHAT CHECK might have corrected the handedness of some atoms already. The
handedness has not been corrected for any case where the problem is worse
than just an administrative discomfort.
 
# 57 # Note: Chirality OK
All protein atoms have proper chirality, or there is no intact protein
present in the PDB file.
The average deviation= 0.793
 
# 58 # Note: Improper dihedral angle distribution OK
The RMS Z-score for all improper dihedrals in the structure is within normal
ranges.
 
 Improper dihedral RMS Z-score : 0.653
 
# 59 # Note: Tau angles OK
All of the tau angles (N-C-alpha-C) of amino acids fall within expected
RMS deviations.
 
# 60 # Note: Normal tau angle deviations
The RMS Z-score for the tau angles (N-C-alpha-C) in the structure falls
within the normal range that we guess to be 0.5 - 1.5. Be aware, we
determined the tau normal distributions from 500 high-resolution X-ray
structures, rather than from CSD data, so we cannot be 100 percent certain
about these numbers.
 
 Tau angle RMS Z-score : 0.817
 
# 61 # Note: Side chain planarity OK
All of the side chains of residues that have an intact planar group are
planar within expected RMS deviations.
 
# 62 # Note: Atoms connected to aromatic rings OK
All of the atoms that are connected to planar aromatic rings in side chains
of amino-acid residues are in the plane within expected RMS deviations.
Since there is no DNA and no protein with hydrogens, no uncalibrated
planarity check was performed.
 
# 63 # Warning: Ramachandran Z-score low
The score expressing how well the backbone conformations of all residues
correspond to the known allowed areas in the Ramachandran plot is a bit low.
 
 Ramachandran Z-score : -3.273
 
# 64 # Note: Ramachandran check
The list contains per-residue Z-scores describing how well each residue
fits into the allowed areas of the Ramachandran plot will not be printed
because WHAT CHECK found no reason to cry.
 
# 65 # Warning: Torsion angle evaluation shows unusual residues
The residues listed in the table below contain bad or abnormal
torsion angles.
 
These scores give an impression of how `normal' the torsion angles in
protein residues are. All torsion angles except omega are used for
calculating a `normality' score. Average values and standard deviations were
obtained from the residues in the WHAT CHECK database. These are used to
calculate Z-scores. A residue with a Z-score of below -2.0 is poor, and a
score of less than -3.0 is worrying. For such residues more than one torsion
angle is in a highly unlikely position.
 
  153 PRO  ( 149-) H  -   -2.8
  476 PHE  ( 364-) S  -   -2.7
  151 PRO  ( 147-) H  -   -2.7
  582 PRO  ( 470-) S  -   -2.6
  142 LEU  ( 138-) H  -   -2.6
   75 THR  (  75-) H  -   -2.5
  401 LEU  ( 182-) L  -   -2.5
  135 THR  ( 131-) H  -   -2.4
  182 LEU  ( 178-) H  -   -2.4
  529 MET  ( 417-) S  -   -2.3
  468 TYR  ( 356-) S  -   -2.2
  486 LEU  ( 374-) S  -   -2.2
  128 LEU  ( 124-) H  -   -2.2
  457 ILE  ( 345-) S  -   -2.2
  365 VAL  ( 145-) L  -   -2.2
  482 SER  ( 370-) S  -   -2.1
  245 ASN  (  26-) L  -   -2.1
  456 LYS  ( 344-) S  -   -2.1
  219 SER  ( 215-) H  -   -2.0
  594 GLY  ( 482-) S  -   -2.0
  381 GLU  ( 161-) L  -   -2.0
  509 ILE  ( 397-) S  -   -2.0
  289 THR  (  70-) L  -   -2.0
 
# 66 # Warning: Backbone evaluation reveals unusual conformations
The residues listed in the table below have abnormal backbone torsion
angles.
 
Residues with `forbidden' phi-psi combinations are listed, as well as
residues with unusual omega angles (deviating by more than 3 sigma from the
normal value). Please note that it is normal if about 5 percent of the
residues is listed here as having unusual phi-psi combinations.
 
   12 LYS  (  13-) H  - Omega to (next) Pro poor
   14 GLY  (  15-) H  - Poor phi/psi
   26 GLY  (  27-) H  - Poor phi/psi
   29 SER  (  30-) H  - Poor phi/psi
   39 ALA  (  40-) H  - Omega to (next) Pro poor
   41 GLY  (  42-) H  - Poor phi/psi
   48 GLY  (  49-) H  - Poor phi/psi
   50 ILE  (  51-) H  - omega poor
   51 THR  (  52-) H  - Omega to (next) Pro poor
   65 GLY  (  65-) H  - Poor phi/psi
   75 THR  (  75-) H  - Poor phi/psi
   91 ALA  (  88-) H  - omega poor
   94 TYR  (  91-) H  - omega poor
  102 GLY  (  99-) H  - Poor phi/psi
  104 MET  ( 100A) H  - omega poor
And so on for a total of   102 lines.
 
# 67 # Error: Chi-1/chi-2 rotamer problems
List of residues with a poor chi-1/chi-2 combination. Be aware that for this
validation option the individual scores are far less important than the
overall score that is given below the table.
 
  128 LEU  ( 124-) H  -    -1.32
  142 LEU  ( 138-) H  -    -1.32
  182 LEU  ( 178-) H  -    -1.32
  353 LEU  ( 133-) L  -    -1.30
  401 LEU  ( 182-) L  -    -1.32
  434 LEU  ( 322-) S  -    -1.32
  467 LEU  ( 355-) S  -    -1.32
  486 LEU  ( 374-) S  -    -1.32
  533 LEU  ( 421-) S  -    -1.31
  457 ILE  ( 345-) S  -    -1.25
   53 ILE  (  53-) H  -    -1.12
  104 MET  ( 100A) H  -    -1.14
  145 LEU  ( 141-) H  -    -1.18
  174 LEU  ( 170-) H  -    -1.13
  201 ASN  ( 197-) H  -    -1.10
And so on for a total of   243 lines.
 
# 68 # Note: chi-1/chi-2 angle correlation Z-score OK
The score expressing how well the chi-1/chi-2 angles of all residues
correspond to the populated areas in the database is
within expected ranges for well-refined structures.
 
 chi-1/chi-2 correlation Z-score : -2.735
 
# 69 # Warning: Unusual rotamers
The residues listed in the table below have a rotamer that is not seen very
often in the database of solved protein structures. This option determines
for every residue the position specific chi-1 rotamer distribution.
Thereafter it verified whether the actual residue in the molecule has the
most preferred rotamer or not. If the actual rotamer is the preferred one,
the score is 1.0. If the actual rotamer is unique, the score is 0.0. If
there are two preferred rotamers, with a population distribution of 3:2 and
your rotamer sits in the lesser populated rotamer, the score will be 0.667.
No value will be given if insufficient hits are found in the database.
 
It is not necessarily an error if a few residues have rotamer values below
0.3, but careful inspection of all residues with these low values could be
worth it.
 
  181 SER  ( 177-) H  -   0.38
  183 SER  ( 179-) H  -   0.39
  412 TYR  ( 193-) L  -   0.39
   58 ASN  (  58-) H  -   0.39
 
# 70 # Warning: Unusual backbone conformations
For the residues listed in the table below, the backbone formed by itself and
two neighbouring residues on either side is in a conformation that is not
seen very often in the database of solved protein structures. The number
given in the table is the number of similar backbone conformations in the
database with the same amino acid in the centre.
 
For this check, backbone conformations are compared with database structures
using C-alpha superpositions with some restraints on the backbone oxygen
positions.
 
A residue mentioned in the table can be part of a strange loop, or there
might be something wrong with it or its directly surrounding residues. There
are a few of these in every protein, but in any case it is worth looking at,
especially if a regular DSSP secondary structure (H or S for helix or strand,
respectively) is indicated!
 
  270 ASP  (  51-) L  -       0
  315 ASP  (  95A) L  -       0
  378 ALA  ( 158-) L  -       0
  472 PHE  ( 360-) S  -       0
  481 VAL  ( 369-) S  -       0
  482 SER  ( 370-) S  -       0
  529 MET  ( 417-) S  -       0
  557 HIS  ( 445-) S  -       0
  134 SER  ( 130-) H  -       1
  135 THR  ( 131-) H  -       1
  136 SER  ( 132-) H  -       1
  245 ASN  (  26-) L  -       1
  296 ARG  (  77-) L  -       1
  320 THR  ( 100-) L  -       1
  509 ILE  ( 397-) S  -       1
   28 PHE  (  29-) H  -       2
  150 PHE  ( 146-) H  -       2
  151 PRO  ( 147-) H  -       2
  152 GLU  ( 148-) H  -       2
  153 PRO  ( 149-) H  -       2
  521 ASN  ( 409-) S  -       2
 
# 71 # Note: Backbone conformation Z-score OK
The backbone conformation analysis gives a score that is normal for well
refined protein structures.
 
 Backbone conformation Z-score : -0.241
 
# 72 # Note: Omega angle restraint OK
The omega angles for trans-peptide bonds in a structure is expected to give a
gaussian distribution with the average around +178 degrees, and a standard
deviation around 5.5. In the current structure the standard deviation agrees
with this expectation.
 
Omega average and std. deviation= 178.310 6.590
 
# 73 # Warning: Unusual PRO puckering amplitudes
The proline residues listed in the table below have a puckering amplitude
that is outside of normal ranges. Puckering parameters were calculated by
the method of Cremer and Pople [REF]. Normal PRO rings have a puckering
amplitude Q between 0.20 and 0.45 Angstrom. If Q is lower than 0.20 Angstrom
for a PRO residue, this could indicate disorder between the two different
normal ring forms (with C-gamma below and above the ring, respectively). If
Q is higher than 0.45 Angstrom something could have gone wrong during the
refinement. Be aware that this is a warning with a low confidence level. See:
Who checks the checkers? Four validation tools applied to eight atomic
resolution structures [REF]
 
  330 PRO  ( 110-) L  -   0.19 LOW
  341 PRO  ( 121-) L  -   0.17 LOW
 
# 74 # Warning: Unusual PRO puckering phases
The proline residues listed in the table below have a puckering phase that is
not expected to occur in protein structures. Puckering parameters were
calculated by the method of Cremer and Pople [REF]. Normal PRO rings
approximately show a so-called envelope conformation with the C-gamma atom
above the plane of the ring (phi=+72 degrees), or a half-chair conformation
with C-gamma below and C-beta above the plane of the ring (phi=-90 degrees).
If phi deviates strongly from these values, this is indicative of a very
strange conformation for a PRO residue, and definitely requires a manual
check of the data. Be aware that this is a warning with a low confidence
level. See: Who checks the checkers? Four validation tools applied to eight
atomic resolution structures [REF].
 
   52 PRO  (  52A) H  -  100.1 envelop C-beta (108 degrees)
  153 PRO  ( 149-) H  -  -16.3 half-chair C-alpha/N (-18 degrees)
  582 PRO  ( 470-) S  -  -63.7 envelop C-beta (-72 degrees)
 
# 75 # Warning: Backbone oxygen evaluation
The residues listed in the table below have an unusual backbone oxygen
position.
 
For each of the residues in the structure, a search was performed to find
5-residue stretches in the WHAT CHECK database with superposable C-alpha
coordinates, and some restraints on the neighbouring backbone oxygens.
 
In the following table the RMS distance between the backbone oxygen positions
of these matching structures in the database and the position of the backbone
oxygen atom in the current residue is given. If this number is larger than
1.5 a significant number of structures in the database show an alternative
position for the backbone oxygen. If the number is larger than 2.0 most
matching backbone fragments in the database have the peptide plane flipped.
A manual check needs to be performed to assess whether the experimental data
can support that alternative as well. The number in the last column is the
number of database hits (maximum 80) used in the calculation. It is "normal"
that some glycine residues show up in this list, but they are still worth
checking!
 
  137 GLY  ( 133-) H  -  2.12   18
  244 GLY  (  25-) L  -  1.65   80
 
# 76 # Warning: Possible peptide flips
For the residues listed in the table below, the backbone formed by the
residue mentioned and the one N-terminal of it show systematic deviations
from normality that are consistent with a peptide flip. This can either
be a 180 degree flip of the entire peptide plane or a trans to cis flip.
(Cis to trans flips cannot be detected yet). The type can be TT+, TC-,
or TC+:
TT+ indicates a 180 degree flip of the entire peptide plane.
TC- indicates a trans to cis conversion that requires a flip of the N atom.
TC+ indicates a trans to cis conversion that requires a flip of the O atom.
Note that the method will only work correctly for PDB files with full
isotropic B-factors.
 
  469 ASN  ( 357-) S  - TT+   Highly likely
  482 SER  ( 370-) S  - TT+   Likely
 
# 77 # Error: Abnormally short interatomic distances
The pairs of atoms listed in the table below have an unusually short
distance; each bump is listed in only one direction,
 
The contact distances of all atom pairs have been checked. Two atoms are
said to `bump' if they are closer than the sum of their Van der Waals radii
minus 0.40 Angstrom. For hydrogen bonded pairs a tolerance of 0.55 Angstrom
is used. The first number in the table tells you how much shorter that
specific contact is than the acceptable limit. The second distance is the
distance between the centres of the two atoms.
 
The last text-item on each line represents the status of the atom pair. The
text `INTRA' means that the bump is between atoms that are explicitly listed
in the PDB file. `INTER' means it is an inter-symmetry bump. If the final
column contains the text 'HB', the bump criterion was relaxed because there
could be a hydrogen bond. Similarly relaxed criteria are used for 1--3 and
1--4 interactions (listed as 'B2' and 'B3', respectively). If the last column
is 'BF', the sum of the B-factors of the atoms is higher than 80, which makes
the appearance of the bump somewhat less severe because the atoms probably
are not there anyway. BL, on the other hand, indicates that the bumping atoms
both have a low B-factor, and that makes the bumps more worrisome.
 
It seems likely that at least some of the reported bumps are caused by
administrative errors in the chain names. I.e. covalently bound atoms with
different non-blank chain-names are reported as bumps. In rare cases this is
not an error.
 
Bumps between atoms for which the sum of their occupancies is lower than one
are not reported. If the MODEL number does not exist (as is the case in most
X-ray files), a minus sign is printed instead.
 
  442 ASN  ( 330-) S  -    ND2  <-->    625 NAG  (1330-) S  -    C1   1.67    1.43  INTRA BF
  442 ASN  ( 330-) S  -    CG   <-->    625 NAG  (1330-) S  -    C1   0.77    2.43  INTRA BF
  442 ASN  ( 330-) S  -    ND2  <-->    625 NAG  (1330-) S  -    C2   0.69    2.41  INTRA BF
  442 ASN  ( 330-) S  -    ND2  <-->    625 NAG  (1330-) S  -    O5   0.34    2.36  INTRA BF
  433 ASN  ( 321-) S  -    O    <-->    461 VAL  ( 349-) S  -    N    0.29    2.41  INTRA
  246 ASN  (  27-) L  -    N    <-->    288 ASN  (  69-) L  -    OD1  0.25    2.45  INTRA
  242 CYS  (  23-) L  -    N    <-->    290 ALA  (  71-) L  -    O    0.18    2.52  INTRA
  205 LYS  ( 201-) H  -    N    <-->    206 PRO  ( 202-) H  -    CD   0.16    2.84  INTRA BL
  387 LYS  ( 167-) L  -    NZ   <-->    391 ASN  ( 172-) L  -    OD1  0.16    2.54  INTRA
   14 GLY  (  15-) H  -    N    <-->     85 LEU  (  82C) H  -    O    0.16    2.54  INTRA
   99 THR  (  96-) H  -    N    <-->    103 GLY  ( 100-) H  -    O    0.16    2.54  INTRA BL
  442 ASN  ( 330-) S  -    ND2  <-->    625 NAG  (1330-) S  -    N2   0.16    2.84  INTRA BF
  457 ILE  ( 345-) S  -    N    <-->    494 VAL  ( 382-) S  -    O    0.14    2.56  INTRA
   99 THR  (  96-) H  -    CG2  <-->    103 GLY  ( 100-) H  -    N    0.14    2.96  INTRA BL
  388 GLN  ( 168-) L  -    N    <-->    392 LYS  ( 173-) L  -    O    0.13    2.57  INTRA
And so on for a total of    39 lines.
 
# 78 # Note: Some notes regarding these bumps
The bumps have been binned in 5 categories ranging from 'please look at'
till 'must fix'. Additionally, the integrated sum of all bumps, the squared
sum of all bumps, and these latter two values normalized by the number of
contacts are listed too for comparison purposes between, for example, small
and large proteins.
 
Total bump value: 6.573
Total bump value per residue: 0.062
Total number of bumps: 39
Total squared bump value: 4.397
Total number of bumps in the mildest bin: 33
Total number of bumps in the second bin: 3
Total number of bumps in the middle bin: 1
Total number of bumps in the fourth bin: 1
Total number of bumps in the worst bin: 1
 
# 79 # Note: Inside/outside distribution check
The following list contains per-residue Z-scores describing how well the
residue's observed accessibility fits the expected one. A positive Z-score
indicates "more exposure than usual", whereas a negative Z-score means
"more buried than usual". The absolute value of the Z-score must be used to
judge the quality. Today WHAT CHECK saw no reason to complain.
 
# 80 # Note: Inside/Outside residue distribution normal
The distribution of residue types over the inside and the outside of the
protein is normal.
 
inside/outside RMS Z-score : 0.970
 
# 81 # Note: Inside/Outside RMS Z-score plot
The Inside/Outside distribution normality RMS Z-score over a 15 residue
window is plotted as function of the residue number. High areas in the plot
(above 1.5) indicate unusual inside/outside patterns.
 
In the TeX file, a plot has been inserted here
 
Chain identifier: H
 
# 82 # Note: Inside/Outside RMS Z-score plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: L
 
# 83 # Note: Inside/Outside RMS Z-score plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: S
 
# 84 # Warning: Abnormal packing environment for some residues
The residues listed in the table below have an unusual packing environment.
 
The packing environment of the residues is compared with the average packing
environment for all residues of the same type in good PDB files. A low
packing score can indicate one of several things: Poor packing, misthreading
of the sequence through the density, crystal contacts, contacts with a
co-factor, or the residue is part of the active site. It is not uncommon to
see a few of these, but in any case this requires further inspection of the
residue.
 
  377 LYS  ( 157-) L  -  -6.77
  410 ARG  ( 191-) L  -  -6.40
  445 LYS  ( 333-) S  -  -6.31
  261 GLN  (  42-) L  -  -6.28
  584 LEU  ( 472-) S  -  -5.85
   42 GLN  (  43-) H  -  -5.85
  513 GLN  ( 401-) S  -  -5.73
  109 GLN  ( 105-) H  -  -5.68
  557 HIS  ( 445-) S  -  -5.56
  431 GLU  ( 212-) L  -  -5.41
  101 MET  (  98-) H  -  -5.18
  617 ASN  ( 505-) S  -  -5.13
  152 GLU  ( 148-) H  -  -5.11
  296 ARG  (  77-) L  -  -5.03
 
# 85 # Warning: Abnormal packing environment for sequential residues
A stretch of at least three sequential residues with a questionable packing
environment was found. This could indicate that these residues are part
of a strange loop. It might also be an indication of misthreading in the
density. However, it can also indicate that one or more residues in this
stretch have other problems such as, for example, missing atoms, very
weird angles or bond lengths, etc.
 
The table below lists the first and last residue in each stretch found,
as well as the average residue score of the series.
 
  218 LYS  ( 214-) H  -      220 --- CYS   216- (H ) -       -4.58
 
# 86 # Note: Structural average packing environment OK
The structural average packing score is within normal ranges.
 
 
Average for range     1 -  625 :  -0.628
 
# 87 # Note: Quality value plot
The quality value smoothed over a 10 residue window is plotted as function
of the residue number. Low areas in the plot (below -2.0) indicate unusual
packing.
 
In the TeX file, a plot has been inserted here
 
Chain identifier: H
 
# 88 # Note: Quality value plot
The quality value smoothed over a 10 residue window is plotted as function
of the residue number. Low areas in the plot (below -2.0) indicate unusual
packing.
 
In the TeX file, a plot has been inserted here
 
Chain identifier: L
 
# 89 # Note: Quality value plot
The quality value smoothed over a 10 residue window is plotted as function
of the residue number. Low areas in the plot (below -2.0) indicate unusual
packing.
 
In the TeX file, a plot has been inserted here
 
Chain identifier: S
 
# 90 # Warning: Low packing Z-score for some residues
The residues listed in the table below have an unusual packing
environment according to the 2nd generation packing check. The score
listed in the table is a packing normality Z-score: positive means
better than average, negative means worse than average. Only residues
scoring less than -2.50 are listed here. These are the unusual
residues in the structure, so it will be interesting to take a
special look at them.
 
  429 PRO  ( 210-) L  -  -2.51
 
# 91 # Note: No series of residues with abnormal new packing environment
There are no stretches of four or more residues each having a packing
Z-score worse than -1.75.
ERROR. File not found:
TAPEOUT.DAT
ERROR. File not found:
TAPEOUT.DAT
ERROR. File not found:
TAPEOUT.DAT
 
# 92 # Note: Second generation quality Z-score plot
The second generation quality Z-score smoothed over a 10 residue window
is plotted as function of the residue number. Low areas in the plot (below
-1.3) indicate unusual packing.
 
In the TeX file, a plot has been inserted here
 
Chain identifier: H
 
# 93 # Note: Second generation quality Z-score plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: L
 
# 94 # Note: Second generation quality Z-score plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: S
 
# 95 # Warning: No crystallisation information
No, or very inadequate, crystallisation information was observed upon
reading the PDB file header records. This information should be available
in the form of a series of REMARK 280 lines. Without this information a
few things, such as checking ions in the structure, cannot be performed
optimally.
 
# 96 # Note: Water contacts OK
All water clusters make at least one contact with a non-water atom.
 
# 97 # Note: No waters need moving
All water molecules are sufficiently close to the asymmetric unit given in
the input file.
 
# 98 # Note: Water hydrogen bonds OK
All water molecules can form hydrogen bonds.
 
# 99 # Error: His, Asn, Gln side chain flips
Listed here are Histidine, Asparagine or Glutamine residues for
which the orientation determined from hydrogen bonding analysis are
different from the assignment given in the input. Either they could
form energetically more favourable hydrogen bonds if the terminal
group was rotated by 180 degrees, or there is no assignment in the
input file (atom type 'A') but an assignment could be made. Be aware,
though, that if the topology could not be determined for one or more
ligands, then this option will make errors.
 
  493 ASN  ( 381-) S  -
 
# 100 # Note: Histidine type assignments
For all complete HIS residues in the structure a tentative assignment to
HIS-D (protonated on ND1), HIS-E (protonated on NE2), or HIS-H (protonated
on both ND1 and NE2, positively charged) is made based on the hydrogen bond
network. A second assignment is made based on which of the Engh and Huber
[REF] histidine geometries fits best to the structure.
 
In the table below all normal histidine residues are listed. The assignment
based on the geometry of the residue is listed first, together with the RMS
Z-score for the fit to the Engh and Huber parameters. For all residues where
the H-bond assignment is different, the assignment is listed in the last
columns, together with its RMS Z-score to the Engh and Huber parameters.
 
As always, the RMS Z-scores should be close to 1.0 if the residues were
restrained to the Engh and Huber parameters during refinement, and if
enough (high resolution) data is available.
 
Please note that because the differences between the geometries of the
different types are small it is possible that the geometric assignment given
here does not correspond to the type used in refinement. This is especially
true if the RMS Z-scores are much higher than 1.0.
 
If the two assignments differ, or the `geometry' RMS Z-score is high, it is
advisable to verify the hydrogen bond assignment, check the HIS type used
during the refinement and possibly adjust it.
 
  168 HIS  ( 164-) H  -   HIS-E   0.46
  204 HIS  ( 200-) H  -   HIS-E   0.54
  253 HIS  (  34-) L  -   HIS-H   0.57 HIS-D   0.75
  409 HIS  ( 190-) L  -   HIS-H   0.62 HIS-D   0.78
  418 HIS  ( 199-) L  -   HIS-D   0.56
  557 HIS  ( 445-) S  -   HIS-E   0.53
 
# 101 # Warning: Buried unsatisfied hydrogen bond donors
The buried hydrogen bond donors listed in the table below have a hydrogen
atom that is not involved in a hydrogen bond in the optimized hydrogen bond
network.
 
Hydrogen bond donors that are buried inside the protein normally use all of
their hydrogens to form hydrogen bonds within the protein. If there are any
non hydrogen bonded buried hydrogen bond donors in the structure they will
be listed here. In very good structures the number of listed atoms will tend
to zero.
 
Waters are not listed by this option.
 
   28 PHE  (  29-) H  -    N
   32 THR  (  33-) H  -    N
   35 TRP  (  36-) H  -    NE1
   51 THR  (  52-) H  -    OG1
   53 ILE  (  53-) H  -    N
   58 ASN  (  58-) H  -    ND2
   71 THR  (  71-) H  -    OG1
   88 GLU  (  85-) H  -    N
  101 MET  (  98-) H  -    N
  103 GLY  ( 100-) H  -    N
  106 VAL  ( 102-) H  -    N
  107 TRP  ( 103-) H  -    NE1
  154 VAL  ( 150-) H  -    N
  181 SER  ( 177-) H  -    OG
  183 SER  ( 179-) H  -    N
And so on for a total of    36 lines.
 
# 102 # Warning: Buried unsatisfied hydrogen bond acceptors
The buried side-chain hydrogen bond acceptors listed in the table below are
not involved in a hydrogen bond in the optimized hydrogen bond network.
 
Side-chain hydrogen bond acceptors buried inside the protein normally form
hydrogen bonds within the protein. If there are any not hydrogen bonded in
the optimized hydrogen bond network they will be listed here.
 
Waters are not listed by this option.
 
  253 HIS  (  34-) L  -    NE2
  285 ASN  (  66-) L  -    OD1
  418 HIS  ( 199-) L  -    NE2
 
# 103 # Note: Some notes regarding these donors and acceptors
The donors and acceptors have been counted, also as function of their
accessibility. The buried donors and acceptors have been binned in five
categories ranging from not forming any hydrogen bond till forming a poor
till perfect hydrogen bond. Obviously, the buried donors and acceptors
with no or just a poor hydrogen bond should be a topic of concern. As every
protein contains more acceptors than donors, unsatisfied donors are more in
need of attention than unsatisfied acceptors.
 
Total number of donors: 906
- of which buried: 400
Total number of acceptors: 972
- of which buried: 328
Total number of donor+acceptors: 168
  (e.g. the Ser Ogamma that can donate and accept)
- of which buried: 28
Buried donors: 400
- without H-bond: 33
- essentially without H-bond: 1
- with only a very poor H-bond: 3
- with a poor H-bond: 4
- with a H-bond: 359
Buried acceptors: 328
- without H-bond: 46
- essentially without H-bond: 0
- with only a very poor H-bond: 4
- with a poor H-bond: 9
- with a H-bond: 269
 
# 104 # Note: Content of the PDB file as interpreted by WHAT CHECK
Content of the PDB file as interpreted by WHAT CHECK.
WHAT CHECK has read your PDB file, and stored it internally in what is called
'the soup'. The content of this soup is listed here. An extensive explanation
of all frequently used WHAT CHECK output formats can be found at
swift.cmbi.ru.nl. Look under output formats. A course on reading this
'Molecules' table is part of the WHAT CHECK website.
 
     1     1 (    2)   220 (  216) H Protein             To check
     2   221 (    2)   432 (  213) L Protein             To check
     3   433 (  321)   624 (  512) S Protein             To check
     4   625 ( 1330)   625 ( 1330) S Sugar               To check
     5   626 (  501)   626 (  501) H PO4                 To check
     6   627 ( HOH )   627 ( HOH ) H water   (    1)     To check
     7   628 ( HOH )   628 ( HOH ) L water   (    1)     To check
     8   629 ( HOH )   629 ( HOH ) S water   (    1)     To check
 
# 105 # Note: Summary report
This is an overall summary of the quality of the structure as compared with
current reliable structures. Numbers in brackets are the average and standard
deviation observed for a large number of files determined with a similar
resolution.
 
The second table mostly gives an impression of how well the model conforms
to common refinement restraint values. These numbers are less than 1.0 if the
spread in data is too little, and larger than 1.0 when the spread is too
large. The former does not need to be a problem, the latter always is bad.
 
 Structure Z-scores, positive is better than average:
  Resolution read from PDB file  :   2.290
  1st generation packing quality :  -0.320 (          (  -0.3,  2.5))
  2nd generation packing quality :  -0.402 (          (  -1.2,  1.3))
  Ramachandran plot appearance   :  -3.273 (poor      (  -1.8,  1.3))
  chi-1/chi-2 rotamer normality  :  -2.735 (          (  -3.5,  1.6))
  Backbone conformation          :  -0.241 (          (  -0.7,  3.5))
  Inside/Outside distribution    :   0.970
 
 RMS Z-scores, should be close to 1.0:
  Bond lengths                   :   0.455 (tight)
  Bond angles                    :   0.724
  Omega angle restraints         :   1.198
  Side chain planarity           :   0.759
  Improper dihedral distribution :   0.653
  B-factor distribution          :   0.624
 
# 106 # Note: Introduction to refinement recommendations
First, be aware that the recommendations for crystallographers listed below
are produced by a computer program that was written by a guy who got his
PhD in NMR...
 
We have tried to convert the messages written in this report into a small
set of things you can do with your refinement software to get a better
structure. The things you should do first are listed first. And in some
cases you should first fix that problem, then refine a bit further, and
then run WHAT CHECK again before looking at other problems. If, for example,
WHAT CHECK has found a problem with the SCALE and CRYST cards, then you must
first fix that problem, refine the structure a bit further, and run WHAT
CHECK again because errors in the SCALE and or CRYST card can lead to many
problems elsewhere in the validation process.
 
It is also important to keep in mind that WHAT CHECK is software and that it
occasionally totally misunderstands what is the cause of a problem. But, if
WHAT CHECK lists a problem there normally is a problem albeit that it not
always is the actual problem that gets listed.
 
# 107 # Note: Matthews coefficient problem
WHAT CHECK detected a Matthews coefficient problem. Most times this is an
administrative problem caused by typing the wrong cell multiplicity number
on the CRYST card (or not typing it at all). Occasionally it is caused by
typing the wrong space group on the CRYST card. You better fix this problem,
but normally this problem does not cause WHAT CHECK to give any erroneous
error messages further down in the report.
 
# 108 # Error: Bumps in your structure
Upon analysing the bumps in your structure, WHAT CHECK got very, very
worried. Sometimes this means that you have forgotten to lower the
occupancy of overlapping ligands, residues, or water molecules. But,
whatever is the origin of this problem, you have to analyse it and
fix it.
 
# 109 # Note: Bond length variabilty Z-score low
With a resolution of 1.5-2.5 Angstrom, you might have enough data to warrant
more bond length variability that we observed (less than 0.5). If your
resolution is close to 1.5 Angstrom, you can consider allowing the refinement
software more freedom when it comes to applying the bond length target
restraints. If your resolution is close to 2.5 Angstrom, you can do this too,
but you might want to be a bit careful.
 
# 110 # Note: His, Asn, Gln side chain flips.
His, Asn, and Gln have an asymmetry in their side chain that is hard to
detect unless you have data at much better than 1.0 Angstrom resolution.
WHAT CHECK thinks that your structure contains His, Asn, or Gln residues that
will make better hydrogen bonds when flipped around their chi-2, chi-2, or
chi-3 side chain torsion angle, respectively. You better
check these Asn, His, and Gln residues, and if you use a refinement program
that includes molecular dynamics, then you must (after the
flips were made) refine a bit further before running WHAT CHECK again.
 
# 111 # Warning: Troublesome residues
The residues listed in the table below need to be inspected
 
This table is a very rough attempt to sort the residues according to how
badly they need your attention. The idea is that when you sit in  in front
of the graphics screen and study the residues with the electron density
present that you improve the structure most by dealing with the top residues
in this list first.
 
  377 LYS  ( 157-) L  -     13.55
  410 ARG  ( 191-) L  -     12.80
  445 LYS  ( 333-) S  -     12.62
  261 GLN  (  42-) L  -     12.56
  584 LEU  ( 472-) S  -     11.71
   42 GLN  (  43-) H  -     11.69
  513 GLN  ( 401-) S  -     11.46
  101 MET  (  98-) H  -     11.37
  109 GLN  ( 105-) H  -     11.35
  557 HIS  ( 445-) S  -     11.12
  296 ARG  (  77-) L  -     11.06
  431 GLU  ( 212-) L  -     10.83
  152 GLU  ( 148-) H  -     10.27
  617 ASN  ( 505-) S  -     10.26
   99 THR  (  96-) H  -      8.21
And so on for a total of    40 lines.
==============
 
 
WHAT IF
    G.Vriend,
      WHAT IF: a molecular modelling and drug design program,
    J. Mol. Graph. 8, 52--56 (1990).
 
WHAT_CHECK (verification routines from WHAT IF)
    R.W.W.Hooft, G.Vriend, C.Sander and E.E.Abola,
      Errors in protein structures
    Nature 381, 272 (1996).
    (see also http://swift.cmbi.ru.nl/gv/whatcheck for a course and extra
    information)
 
PDB facilities
    Touw WG, Baakman C, Black J, te Beek TA, Krieger E, Joosten RP, Vriend G.
      A series of PDB-related databanks for everyday needs.
    Nucleic Acids Research D364-368 Database issue (2015).
 
Bond lengths and angles, protein residues
    R.Engh and R.Huber,
      Accurate bond and angle parameters for X-ray protein structure
      refinement,
    Acta Crystallogr. A47, 392--400 (1991) and
    R.Engh and R.Huber,
    International Tables for Crystallography (2001)
 
 
Bond lengths and angles, DNA/RNA
    G.Parkinson, J.Voitechovsky, L.Clowney, A.T.Bruenger and H.Berman,
      New parameters for the refinement of nucleic acid-containing structures
    Acta Crystallogr. D52, 57--64 (1996).
 
DSSP
    W.Kabsch and C.Sander,
      Dictionary of protein secondary structure: pattern
      recognition of hydrogen bond and geometrical features
    Biopolymers 22, 2577--2637 (1983).
 
Hydrogen bond networks
    R.W.W.Hooft, C.Sander and G.Vriend,
      Positioning hydrogen atoms by optimizing hydrogen bond networks in
      protein structures
    PROTEINS, 26, 363--376 (1996).
 
Matthews' Coefficient
    B.W.Matthews
      Solvent content of Protein Crystals
    J. Mol. Biol. 33, 491--497 (1968).
 
Peptide flips
    Touw WG, Joosten RP, Vriend G.
      Detection of trans-cis flips and peptide-plane flips in protein
      structures.
    Acta Crystallogr D Biological Crystallograhy 71, 1604-1614 (2015).
 
Protein side chain planarity
    R.W.W. Hooft, C. Sander and G. Vriend,
      Verification of protein structures: side-chain planarity
    J. Appl. Cryst. 29, 714--716 (1996).
 
Puckering parameters
    D.Cremer and J.A.Pople,
      A general definition of ring puckering coordinates
    J. Am. Chem. Soc. 97, 1354--1358 (1975).
 
Quality Control
    G.Vriend and C.Sander,
      Quality control of protein models: directional atomic
      contact analysis,
    J. Appl. Cryst. 26, 47--60 (1993).
 
Ramachandran plot
    G.N.Ramachandran, C.Ramakrishnan and V.Sasisekharan,
      Stereochemistry of Polypeptide Chain Conformations
    J. Mol. Biol. 7, 95--99 (1963).
    R.W.W. Hooft, C.Sander and G.Vriend,
      Objectively judging the quality of a protein structure from a
      Ramachandran plot
    CABIOS (1997), 13, 425--430.
 
Symmetry Checks
    R.W.W.Hooft, C.Sander and G.Vriend,
      Reconstruction of symmetry related molecules from protein
      data bank (PDB) files
    J. Appl. Cryst. 27, 1006--1009 (1994).
 
Tau angle
    W.G.Touw and G.Vriend
      On the complexity of Engh and Huber refinement restraints: the angle
      tau as example.
    Acta Crystallogr D 66, 1341--1350 (2010).
 
Ion Checks
    I.D.Brown and K.K.Wu,
      Empirical Parameters for Calculating Cation-Oxygen Bond Valences
    Acta Cryst. B32, 1957--1959 (1975).
 
    M.Nayal and E.Di Cera,
      Valence Screening of Water in Protein Crystals Reveals Potential Na+
      Binding Sites
    J.Mol.Biol. 256 228--234 (1996).
 
    P.Mueller, S.Koepke and G.M.Sheldrick,
      Is the bond-valence method able to identify metal atoms in protein
      structures?
    Acta Cryst. D 59 32--37 (2003).
 
Checking checks
    K.Wilson, C.Sander, R.W.W.Hooft, G.Vriend, et al.
      Who checks the checkers
    J.Mol.Biol. (1998) 276,417-436.
==============
 
 
WHAT IF
    G.Vriend,
      WHAT IF: a molecular modelling and drug design program,
    J. Mol. Graph. 8, 52--56 (1990).
 
WHAT_CHECK (verification routines from WHAT IF)
    R.W.W.Hooft, G.Vriend, C.Sander and E.E.Abola,
      Errors in protein structures
    Nature 381, 272 (1996).
    (see also http://swift.cmbi.ru.nl/gv/whatcheck for a course and extra
    information)
 
PDB facilities
    Touw WG, Baakman C, Black J, te Beek TA, Krieger E, Joosten RP, Vriend G.
      A series of PDB-related databanks for everyday needs.
    Nucleic Acids Research D364-368 Database issue (2015).
 
Bond lengths and angles, protein residues
    R.Engh and R.Huber,
      Accurate bond and angle parameters for X-ray protein structure
      refinement,
    Acta Crystallogr. A47, 392--400 (1991) and
    R.Engh and R.Huber,
    International Tables for Crystallography (2001)
 
 
Bond lengths and angles, DNA/RNA
    G.Parkinson, J.Voitechovsky, L.Clowney, A.T.Bruenger and H.Berman,
      New parameters for the refinement of nucleic acid-containing structures
    Acta Crystallogr. D52, 57--64 (1996).
 
DSSP
    W.Kabsch and C.Sander,
      Dictionary of protein secondary structure: pattern
      recognition of hydrogen bond and geometrical features
    Biopolymers 22, 2577--2637 (1983).
 
Hydrogen bond networks
    R.W.W.Hooft, C.Sander and G.Vriend,
      Positioning hydrogen atoms by optimizing hydrogen bond networks in
      protein structures
    PROTEINS, 26, 363--376 (1996).
 
Matthews' Coefficient
    B.W.Matthews
      Solvent content of Protein Crystals
    J. Mol. Biol. 33, 491--497 (1968).
 
Peptide flips
    Touw WG, Joosten RP, Vriend G.
      Detection of trans-cis flips and peptide-plane flips in protein
      structures.
    Acta Crystallogr D Biological Crystallograhy 71, 1604-1614 (2015).
 
Protein side chain planarity
    R.W.W. Hooft, C. Sander and G. Vriend,
      Verification of protein structures: side-chain planarity
    J. Appl. Cryst. 29, 714--716 (1996).
 
Puckering parameters
    D.Cremer and J.A.Pople,
      A general definition of ring puckering coordinates
    J. Am. Chem. Soc. 97, 1354--1358 (1975).
 
Quality Control
    G.Vriend and C.Sander,
      Quality control of protein models: directional atomic
      contact analysis,
    J. Appl. Cryst. 26, 47--60 (1993).
 
Ramachandran plot
    G.N.Ramachandran, C.Ramakrishnan and V.Sasisekharan,
      Stereochemistry of Polypeptide Chain Conformations
    J. Mol. Biol. 7, 95--99 (1963).
    R.W.W. Hooft, C.Sander and G.Vriend,
      Objectively judging the quality of a protein structure from a
      Ramachandran plot
    CABIOS (1997), 13, 425--430.
 
Symmetry Checks
    R.W.W.Hooft, C.Sander and G.Vriend,
      Reconstruction of symmetry related molecules from protein
      data bank (PDB) files
    J. Appl. Cryst. 27, 1006--1009 (1994).
 
Tau angle
    W.G.Touw and G.Vriend
      On the complexity of Engh and Huber refinement restraints: the angle
      tau as example.
    Acta Crystallogr D 66, 1341--1350 (2010).
 
Ion Checks
    I.D.Brown and K.K.Wu,
      Empirical Parameters for Calculating Cation-Oxygen Bond Valences
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    M.Nayal and E.Di Cera,
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    P.Mueller, S.Koepke and G.M.Sheldrick,
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    Acta Cryst. D 59 32--37 (2003).
 
Checking checks
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