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

Date : 2025-03-13
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/4xak/wctemp_besttls/4xak_besttls.pd====
=========================================
 
# 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                                                        4XAK
ATOM  *****  O   HOH A 802      -6.194  93.341  66.010  1.00 30.46       802 O
ATOM  *****  O   HOH A 803      19.979  99.594  42.780  1.00 56.48       803 O
ATOM  *****  O   HOH A 804      -0.658  87.438  61.138  1.00 46.07       804 O
ATOM  *****  O   HOH A 805      24.705  69.292  57.173  1.00 49.46       805 O
ATOM  *****  O   HOH A 806       0.839  90.659  71.897  1.00 45.31       806 O
ATOM  *****  O   HOH A 807      11.198  86.482  44.081  1.00 38.94       807 O
ATOM  *****  O   HOH A 808      18.176  93.360  38.184  1.00 44.86       808 O
ATOM  *****  O   HOH A 809      39.635  75.110  74.618  1.00 64.75       809 O
ATOM  *****  O   HOH A 810      12.953  84.531  42.813  1.00 35.65       810 O
ATOM  *****  O   HOH A 811      -1.056  99.824  73.935  1.00 46.30       811 O
ATOM  *****  O   HOH A 812      11.426  90.292  38.750  1.00 51.13       812 O
ATOM  *****  O   HOH A 813      22.936  73.896  66.794  1.00 39.38       813 O
ATOM  *****  O   HOH A 814      24.542  75.379  67.837  1.00 63.75       814 O
ATOM  *****  O   HOH A 815      34.988  72.920  65.440  1.00 47.36       815 O
ATOM  *****  O   HOH A 816      25.134  90.630  53.613  1.00 41.66       816 O
ATOM  *****  O   HOH A 817       5.097  87.547  56.220  1.00 58.02       817 O
ATOM  *****  O   HOH A 818       7.595  92.073  43.681  1.00 46.19       818 O
ATOM  *****  O   HOH A 819       1.804 103.540  63.342  1.00 36.11       819 O
ATOM  *****  O   HOH A 820      27.273  93.012  49.825  1.00 51.98       820 O
ATOM  *****  O   HOH A 821      12.717  88.380  67.374  1.00 35.53       821 O
ATOM  *****  O   HOH A 822       0.865 106.481  63.668  1.00 51.20       822 O
ATOM  *****  O   HOH A 823      28.938  87.776  56.412  1.00 32.16       823 O
ATOM  *****  O   HOH A 824      11.292 107.499  59.317  1.00 55.97       824 O
ATOM  *****  O   HOH A 825      30.477  77.747  66.764  1.00 41.48       825 O
ATOM  *****  O   HOH A 826      12.509  91.304  64.994  1.00 49.01       826 O
ATOM  *****  O   HOH A 827      25.953  92.396  46.074  1.00 49.86       827 O
ATOM  *****  O   HOH A 828       7.301  81.182  61.464  1.00 57.55       828 O
ATOM  *****  O   HOH A 829      31.451  83.098  47.391  1.00 27.14       829 O
ATOM  *****  O   HOH A 830      34.393  86.550  54.260  1.00 41.31       830 O
ATOM  *****  O   HOH A 831      10.628  89.749  50.051  1.00 35.46       831 O
ATOM  *****  O   HOH A 832      10.801 102.946  75.371  1.00 59.77       832 O
ATOM  *****  O   HOH A 833      30.019  76.759  69.281  1.00 51.46       833 O
ATOM  *****  O   HOH A 834      17.629  76.746  68.034  1.00 50.51       834 O
ATOM  *****  O   HOH A 835      33.128  87.666  56.121  1.00 41.59       835 O
ATOM  *****  O   HOH A 836      41.939  78.207  57.575  1.00 36.10       836 O
ATOM  *****  O   HOH A 837      40.932  77.469  55.523  1.00 48.77       837 O
ATOM  *****  O   HOH A 838      25.596  81.415  40.553  1.00 42.08       838 O
ATOM  *****  O   HOH A 839      26.175  67.167  55.689  1.00 62.42       839 O
ATOM  *****  O   HOH A 840      43.262  73.502  65.247  1.00 56.44       840 O
ATOM  *****  O   HOH A 841      44.049  76.173  52.198  1.00 55.33       841 O
ATOM  *****  O   HOH A 842      15.371  91.368  72.028  1.00 63.09       842 O
ATOM  *****  O   HOH A 843      13.322  89.354  71.831  1.00 49.91       843 O
ATOM  *****  O   HOH A 844       8.598  82.454  65.611  1.00 71.59       844 O
ATOM  *****  O   HOH A 845      11.481  83.221  62.361  1.00 46.79       845 O
ATOM  *****  O   HOH A 846      13.850  84.559  73.244  1.00 46.45       846 O
ATOM  *****  O   HOH A 847      12.927  83.020  71.574  1.00 51.43       847 O
ATOM  *****  O   HOH A 848      28.485  84.115  38.415  1.00 57.62       848 O
ATOM  *****  O   HOH H 302      63.574  38.684  26.558  1.00 42.23       302 O
ATOM  *****  O   HOH H 303      72.702  53.332  20.117  1.00 45.91       303 O
ATOM  *****  O   HOH H 304      25.634  67.137  24.690  1.00 51.37       304 O
ATOM  *****  O   HOH H 305      68.409  32.062  11.190  1.00 52.59       305 O
ATOM  *****  O   HOH H 306      25.063  75.647  35.400  1.00 54.53       306 O
ATOM  *****  O   HOH H 307      26.094  60.413  34.344  1.00 36.76       307 O
ATOM  *****  O   HOH H 308      26.060  67.747  22.544  1.00 50.13       308 O
ATOM  *****  O   HOH H 309      24.794  55.572  21.302  1.00 62.91       309 O
ATOM  *****  O   HOH H 310      41.380  67.528  26.638  1.00 27.78       310 O
ATOM  *****  O   HOH H 311      38.911  72.708  49.335  1.00 28.42       311 O
ATOM  *****  O   HOH H 312      51.139  52.320  24.288  1.00 39.51       312 O
ATOM  *****  O   HOH H 313      30.396  76.075  32.635  1.00 36.00       313 O
ATOM  *****  O   HOH H 314      48.773  60.563  34.038  1.00 49.25       314 O
ATOM  *****  O   HOH H 315      43.003  53.645  23.774  1.00 30.78       315 O
ATOM  *****  O   HOH H 316      49.898  65.002  43.446  1.00 36.38       316 O
ATOM  *****  O   HOH H 317      48.150  41.937  11.594  1.00 59.21       317 O
ATOM  *****  O   HOH H 318      50.605  68.972  49.948  1.00 56.92       318 O
ATOM  *****  O   HOH H 319      49.850  71.082  49.226  1.00 35.67       319 O
ATOM  *****  O   HOH H 320      35.518  49.534  22.962  1.00 36.20       320 O
ATOM  *****  O   HOH H 321      39.211  52.737  18.243  1.00 37.95       321 O
ATOM  *****  O   HOH H 322      27.550  62.244  46.999  1.00 29.81       322 O
ATOM  *****  O   HOH H 323      39.173  62.435  22.653  1.00 41.85       323 O
ATOM  *****  O   HOH H 324      51.133  54.861  22.738  1.00 44.00       324 O
ATOM  *****  O   HOH H 325      41.144  52.773  28.143  1.00 30.95       325 O
ATOM  *****  O   HOH H 326      30.451  49.381  26.832  1.00 52.98       326 O
ATOM  *****  O   HOH H 327      28.288  57.126  44.189  1.00 50.00       327 O
ATOM  *****  O   HOH H 328      38.431  56.532  20.845  1.00 61.49       328 O
ATOM  *****  O   HOH H 329      70.237  43.002   3.127  1.00 58.43       329 O
ATOM  *****  O   HOH H 330      36.204  48.610  30.995  1.00 43.47       330 O
ATOM  *****  O   HOH H 331      38.909  67.340  26.783  1.00 53.63       331 O
ATOM  *****  O   HOH H 332      48.732  73.107  52.701  1.00 52.84       332 O
ATOM  *****  O   HOH H 333      29.195  59.883  40.838  1.00 49.52       333 O
ATOM  *****  O   HOH H 334      27.406  58.004  49.168  1.00 54.29       334 O
ATOM  *****  O   HOH H 335      26.735  59.584  47.535  1.00 43.65       335 O
ATOM  *****  O   HOH H 336      76.447  40.735  22.718  1.00 54.17       336 O
ATOM  *****  O   HOH H 337      28.789  57.254  47.242  1.00 65.13       337 O
ATOM  *****  O   HOH H 338      30.501  67.460  25.935  1.00 42.07       338 O
ATOM  *****  O   HOH H 339      69.980  40.495   2.950  1.00 73.13       339 O
ATOM  *****  O   HOH H 340      34.143  72.692  24.210  1.00 54.84       340 O
ATOM  *****  O   HOH H 341      43.882  47.747  11.111  1.00 43.26       341 O
ATOM  *****  O   HOH H 342      32.613  65.350  24.864  1.00 46.79       342 O
ATOM  *****  O   HOH H 343      34.247  47.843  24.626  1.00 50.85       343 O
ATOM  *****  O   HOH H 344      27.519  75.047  41.766  1.00 41.41       344 O
ATOM  *****  O   HOH H 345      25.992  64.352  46.031  1.00 42.94       345 O
ATOM  *****  O   HOH H 346      71.580  48.835  27.342  1.00 49.90       346 O
ATOM  *****  O   HOH H 347      62.474  57.042  22.945  1.00 41.66       347 O
ATOM  *****  O   HOH H 348      49.150  57.693  20.497  1.00 53.11       348 O
ATOM  *****  O   HOH H 349      44.943  53.738   8.379  1.00 51.50       349 O
ATOM  *****  O   HOH H 350      47.371  56.680  33.825  1.00 47.71       350 O
ATOM  *****  O   HOH H 351      35.221  73.174  31.305  1.00 35.08       351 O
ATOM  *****  O   HOH H 352      34.545  74.818  29.646  1.00 38.35       352 O
ATOM  *****  O   HOH H 353      35.972  83.770  50.826  1.00 48.17       353 O
ATOM  *****  O   HOH H 354      27.377  75.566  37.649  1.00 59.68       354 O
ATOM  *****  O   HOH H 355      34.407  89.182  47.272  1.00 65.37       355 O
ATOM  *****  O   HOH H 356      46.740  72.631  52.305  1.00 51.62       356 O
ATOM  *****  O1  GOL L 500      54.573  53.719  16.376  1.00 43.46       O1  O
ATOM  *****  C2  GOL L 500      54.287  53.462  13.989  1.00 62.98       C2  C
ATOM  *****  O2  GOL L 500      53.625  52.215  13.786  1.00 75.28       O2  O
ATOM  *****  C3  GOL L 500      54.118  54.328  12.762  1.00 50.03       C3  C
ATOM  *****  O3  GOL L 500      55.160  54.078  11.825  1.00 51.12       O3  O
ATOM  *****  O1  GOL L 501      58.503  69.063  39.333  1.00 78.25       O1  O
ATOM  *****  C2  GOL L 501      60.354  70.610  39.119  1.00 55.59       C2  C
ATOM  *****  O2  GOL L 501      61.216  71.138  40.122  1.00 62.33       O2  O
ATOM  *****  C3  GOL L 501      61.052  70.650  37.778  1.00 44.42       C3  C
ATOM  *****  O3  GOL L 501      60.563  71.716  36.972  1.00 47.66       O3  O
ATOM  *****  O   HOH L 602      65.433  62.112  -2.594  1.00 54.18       602 O
ATOM  *****  O   HOH L 603      49.373  83.091  49.196  1.00 43.40       603 O
ATOM  *****  O   HOH L 604      66.236  80.320  42.628  1.00 28.67       604 O
ATOM  *****  O   HOH L 605      68.788  71.191  38.991  1.00 40.74       605 O
ATOM  *****  O   HOH L 606      58.685  87.076  38.291  1.00 55.25       606 O
ATOM  *****  O   HOH L 607      53.083  77.328  49.825  1.00 38.93       607 O
ATOM  *****  O   HOH L 608      50.970  89.031  41.869  1.00 47.85       608 O
ATOM  *****  O   HOH L 609      67.475  83.777  28.605  1.00 50.92       609 O
ATOM  *****  O   HOH L 610      58.874  75.219  49.810  1.00 50.30       610 O
ATOM  *****  O   HOH L 611      65.804  82.039  40.776  1.00 36.87       611 O
ATOM  *****  O   HOH L 612      63.135  82.975  40.394  1.00 33.21       612 O
ATOM  *****  O   HOH L 613      72.027  79.195  29.041  1.00 39.06       613 O
ATOM  *****  O   HOH L 614      59.715  76.453  47.818  1.00 34.98       614 O
ATOM  *****  O   HOH L 615      49.200  49.243  -5.118  1.00 61.96       615 O
ATOM  *****  O   HOH L 616      64.108  76.597  46.327  1.00 43.05       616 O
ATOM  *****  O   HOH L 617      73.135  66.196   4.089  1.00 45.94       617 O
ATOM  *****  O   HOH L 618      70.344  56.073  29.251  1.00 76.76       618 O
ATOM  *****  O   HOH L 619      74.232  63.936  19.705  1.00 57.03       619 O
ATOM  *****  O   HOH L 620      62.246  76.431  48.063  1.00 64.74       620 O
ATOM  *****  O   HOH L 621      53.552  90.369  41.981  1.00 54.18       621 O
ATOM  *****  O   HOH L 622      57.662  66.221  12.560  1.00 39.27       622 O
ATOM  *****  O   HOH L 623      44.122  73.331  28.400  1.00 30.76       623 O
ATOM  *****  O   HOH L 624      54.143  66.272  35.602  1.00 31.63       624 O
ATOM  *****  O   HOH L 625      50.519  63.784  30.644  1.00 56.82       625 O
ATOM  *****  O   HOH L 626      61.958  71.222  17.431  1.00 34.33       626 O
ATOM  *****  O   HOH L 627      56.255  64.869  10.449  1.00 54.34       627 O
ATOM  *****  O   HOH L 628      65.614  60.654  19.231  1.00 30.31       628 O
ATOM  *****  O   HOH L 629      50.372  63.318  28.512  1.00 54.75       629 O
ATOM  *****  O   HOH L 630      33.508  72.287  43.166  1.00 39.52       630 O
ATOM  *****  O   HOH L 631      49.133  42.632   9.447  1.00 51.96       631 O
ATOM  *****  O   HOH L 632      57.640  64.782  20.189  1.00 37.56       632 O
ATOM  *****  O   HOH L 633      62.118  83.280  37.862  1.00 39.08       633 O
ATOM  *****  O   HOH L 634      45.305  79.629  25.519  1.00 28.34       634 O
ATOM  *****  O   HOH L 635      49.012  85.652  26.627  1.00 42.25       635 O
ATOM  *****  O   HOH L 636      63.692  70.213   8.847  1.00 37.99       636 O
ATOM  *****  O   HOH L 637      59.383  69.533  26.326  1.00 47.25       637 O
ATOM  *****  O   HOH L 638      43.719  82.741  44.529  1.00 38.73       638 O
ATOM  *****  O   HOH L 639      46.534  93.367  34.807  1.00 55.12       639 O
ATOM  *****  O   HOH L 640      56.786  86.189  36.385  1.00 48.09       640 O
ATOM  *****  O   HOH L 641      41.855  75.405  27.009  1.00 58.38       641 O
ATOM  *****  O   HOH L 642      53.553  61.788  16.731  1.00 29.81       642 O
ATOM  *****  O   HOH L 643      73.699  66.640  10.827  1.00 41.45       643 O
ATOM  *****  O   HOH L 644      73.399  76.820  24.841  1.00 47.04       644 O
ATOM  *****  O   HOH L 645      55.082  67.755  27.455  1.00 46.26       645 O
ATOM  *****  O   HOH L 646      55.466  63.435   7.130  1.00 43.31       646 O
ATOM  *****  O   HOH L 647      59.442  72.839  18.032  1.00 59.26       647 O
ATOM  *****  O   HOH L 648      63.544  60.923  21.280  1.00 28.75       648 O
ATOM  *****  O   HOH L 649      66.457  71.431   3.241  1.00 52.07       649 O
ATOM  *****  O   HOH L 650      50.932  66.140  41.087  1.00 35.97       650 O
ATOM  *****  O   HOH L 651      64.267  61.014  27.035  1.00 44.81       651 O
ATOM  *****  O   HOH L 652      59.420  75.200  20.199  1.00 47.22       652 O
ATOM  *****  O   HOH L 653      35.896  87.708  42.035  1.00 50.15       653 O
ATOM  *****  O   HOH L 654      68.300  56.571  30.746  1.00 68.91       654 O
ATOM  *****  O   HOH L 655      40.774  91.959  39.317  1.00 37.68       655 O
ATOM  *****  O   HOH L 656      36.565  89.723  40.913  1.00 51.46       656 O
ATOM  *****  O   HOH L 657      51.175  84.313  37.927  1.00 30.16       657 O
ATOM  *****  O   HOH L 658      50.862  68.815  42.684  1.00 31.96       658 O
ATOM  *****  O   HOH L 659      53.168  70.387  43.472  1.00 33.72       659 O
ATOM  *****  O   HOH L 660      71.232  56.371  14.403  1.00 54.09       660 O
ATOM  *****  O   HOH L 661      55.263  63.393  20.695  1.00 51.81       661 O
ATOM  *****  O   HOH L 662      51.402  60.474  15.378  1.00 56.02       662 O
ATOM  *****  O   HOH L 663      52.244  51.254  12.215  1.00 40.33       663 O
ATOM  *****  O   HOH L 664      61.121  73.606  16.175  1.00 47.85       664 O
ATOM  *****  O   HOH L 665      60.579  83.759  26.447  1.00 38.29       665 O
ATOM  *****  O   HOH L 666      62.633  67.034  27.152  1.00 61.57       666 O
ATOM  *****  O   HOH L 667      50.388  68.540  28.513  1.00 37.48       667 O
ATOM  *****  O   HOH L 668      70.776  58.648   6.131  1.00 50.23       668 O
ATOM  *****  O   HOH L 669      73.478  68.908   9.376  1.00 40.10       669 O
ATOM  *****  O   HOH L 670      61.242  70.557   6.640  1.00 49.83       670 O
ATOM  *****  O   HOH L 671      68.723  52.514   0.102  1.00 38.39       671 O
ATOM  *****  O   HOH L 672      53.056  64.185  15.402  1.00 46.61       672 O
ATOM  *****  O   HOH L 673      65.306  70.116   0.845  1.00 54.62       673 O
ATOM  *****  O   HOH L 674      71.382  55.898   6.777  1.00 55.95       674 O
ATOM  *****  O   HOH L 675      64.314  58.788  23.446  1.00 45.97       675 O
ATOM  *****  O   HOH L 676      72.855  62.722  17.818  1.00 56.46       676 O
ATOM  *****  O   HOH L 677      73.388  61.153   9.766  1.00 54.73       677 O
ATOM  *****  O   HOH L 678      32.068  84.801  34.502  1.00 63.23       678 O
ATOM  *****  O   HOH L 679      55.911  67.191  36.741  1.00 49.78       679 O
ATOM  *****  O   HOH B 802      58.543 -20.959  92.266  1.00 57.77       802 O
ATOM  *****  O   HOH B 803      76.786  -5.850 105.248  1.00 71.21       803 O
ATOM  *****  O   HOH B 804      77.630 -16.742 121.913  1.00 40.02       804 O
ATOM  *****  O   HOH B 805      73.603 -21.983 115.700  1.00 52.95       805 O
ATOM  *****  O   HOH B 806      69.196 -12.231 130.954  1.00 32.64       806 O
ATOM  *****  O   HOH B 807      71.688 -25.431 119.698  1.00 37.80       807 O
ATOM  *****  O   HOH B 808      70.072  -3.183 126.780  1.00 46.83       808 O
ATOM  *****  O   HOH B 809      70.592  -7.580 131.870  1.00 43.16       809 O
ATOM  *****  O   HOH B 810      65.744  -8.268 136.514  1.00 46.50       810 O
ATOM  *****  O   HOH B 811      57.156 -22.973  92.691  1.00 54.82       811 O
ATOM  *****  O   HOH B 812      66.607  -2.124  93.596  1.00 57.77       812 O
ATOM  *****  O   HOH B 813      64.798 -13.096 106.033  1.00 41.13       813 O
ATOM  *****  O   HOH B 814      72.141  -3.479 125.293  1.00 36.73       814 O
ATOM  *****  O   HOH B 815      66.878  -1.572 117.583  1.00 48.62       815 O
ATOM  *****  O   HOH B 816      56.063   1.114  95.008  1.00 54.73       816 O
ATOM  *****  O   HOH B 817      74.270   2.504 119.684  1.00 41.63       817 O
ATOM  *****  O   HOH B 818      67.156  -6.804 122.301  1.00 40.86       818 O
ATOM  *****  O   HOH B 819      59.317  -1.034 120.913  1.00 57.90       819 O
ATOM  *****  O   HOH B 820      61.847 -24.871 109.251  1.00 42.00       820 O
ATOM  *****  O   HOH B 821      57.313  -1.826 121.907  1.00 60.94       821 O
ATOM  *****  O   HOH B 822      62.298 -14.606  94.270  1.00 47.66       822 O
ATOM  *****  O   HOH B 823      45.827 -18.821 127.868  1.00 64.03       823 O
ATOM  *****  O   HOH B 824      51.853  -8.569 111.357  1.00 46.09       824 O
ATOM  *****  O   HOH B 825      46.301 -14.265 113.689  1.00 50.96       825 O
ATOM  *****  O   HOH B 826      58.245 -25.573 131.261  1.00 50.68       826 O
ATOM  *****  O   HOH B 827      63.009 -20.983 102.091  1.00 54.39       827 O
ATOM  *****  O   HOH B 828      55.462  -3.542 105.255  1.00 37.39       828 O
ATOM  *****  O   HOH B 829      49.565 -29.674 125.018  1.00 59.38       829 O
ATOM  *****  O   HOH B 830      47.694 -18.307 123.704  1.00 56.83       830 O
ATOM  *****  O   HOH B 831      62.035   1.709  93.997  1.00 53.53       831 O
ATOM  *****  O   HOH D 302      62.858  22.591  76.803  1.00 53.65       302 O
ATOM  *****  O   HOH D 303      73.845  31.814  70.800  1.00 45.75       303 O
ATOM  *****  O   HOH D 304      70.082  51.949  46.434  1.00 65.25       304 O
ATOM  *****  O   HOH D 305      73.748  32.249  80.390  1.00 55.48       305 O
ATOM  *****  O   HOH D 306      67.871  38.020  70.660  1.00 47.77       306 O
ATOM  *****  O   HOH D 307      70.151  39.160  71.279  1.00 56.66       307 O
ATOM  *****  O   HOH D 308      74.523  45.466  78.337  1.00 56.19       308 O
ATOM  *****  O   HOH D 309      73.187  12.781  72.988  1.00 49.05       309 O
ATOM  *****  O   HOH D 310      64.924  39.764  63.343  1.00 53.43       310 O
ATOM  *****  O   HOH D 311      69.050  33.946  81.274  1.00 47.85       311 O
ATOM  *****  O   HOH E 302      56.635  22.490  79.703  1.00 55.69       302 O
ATOM  *****  O   HOH E 303      59.092  34.429  56.786  1.00 54.22       303 O
ATOM  *****  O   HOH E 304      66.866  42.702  33.508  1.00 70.21       304 O
ATOM  *****  O   HOH E 305      62.034  29.803  54.845  1.00 62.03       305 O
ATOM  *****  O   HOH E 306      42.478  21.185  98.572  1.00 64.28       306 O
ATOM  *****  O   HOH E 307      57.937  46.574  72.534  1.00 55.53       307 O
ATOM  *****  O   HOH E 308      51.239  37.653  89.259  1.00 46.51       308 O
ATOM  *****  O   HOH E 309      52.930  37.202  90.806  1.00 44.92       309 O
ATOM  *****  O   HOH E 310      56.481  36.437  87.893  1.00 49.20       310 O
ATOM  *****  O   HOH E 311      58.964  37.181  87.796  1.00 53.40       311 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.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
The line in the input file that created this problem is:
ERROR reading coordinate file. WHAT IF is trying to recover.
Please check your SOUP carefully after this option finished.
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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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.
Please check your SOUP carefully after this option finished.
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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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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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:
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:
 
# 2 # Note: Header records from PDB file
Header records from PDB file.
 
HEADER                                                        4XAK
 
# 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
  0.020923  0.000000  0.000000
  0.000000  0.006808  0.000000
  0.000000  0.000000  0.004987
 
# 5 # Note: Non crystallographic symmetry RMS plot
The plot shows the RMS differences between two similar chains on a residue-
by-residue basis. Individual "spikes" can be indicative of interesting or
wrong residues. If all residues show a high RMS value, the structure could
be incorrectly refined.
 
In the TeX file, a plot has been inserted here
 
Chain identifiers of the two chains: A and B
 
 All-atom RMS fit for the two chains : 0.890
 CA-only RMS fit for the two chains : 0.534
 
# 6 # Note: Non crystallographic symmetry backbone difference plot
The plot shows the differences in backbone torsion angles between two
similar chains on a residue-by-residue basis. Individual "spikes" can be
indicative of interesting or wrong residues. If all residues show high
differences, the structure could be incorrectly refined.
 
In the TeX file, a plot has been inserted here
 
Chain identifiers of the two chains: A and B
 
# 7 # 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 21 21 21
 Number of matrices in space group: 4
 Highest polymer chain multiplicity in structure: 2
 Highest polymer chain multiplicity according to SEQRES: 2
 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: 8
 
# 8 # Error: Matthews Coefficient (Vm) very 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.
 
Numbers this high are almost always caused by giving the wrong value for Z
on the CRYST1 card (or not giving this number at all).
 
 Molecular weight of all polymer chains: 138512.500
 Volume of the Unit Cell V= 1407582.4
 Space group multiplicity: 4
 No NCS symmetry matrices (MTRIX records) found in PDB file
 Matthews coefficient for observed atoms and Z is high: Vm= 20.324
 No Matthews coefficient given in REMARK 280
 Or should we use the previously suggested Z = 8
 which would result in Vm= 2.541
 And remember, a matrix counting problem has been reported earlier already
 
# 9 # Note: Z missing on CRYST1 card
The messages above seem likely caused by the fact that Z is missing from the
CRYST1 card.
 
# 10 # 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.
 
# 11 # 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.
 
# 12 # Note: No strange inter-chain connections detected
No covalent bonds have been detected between molecules with non-identical
chain identifiers.
 
# 13 # Note: No duplicate atom names in ligands
All atom names in ligands (if any) seem adequately unique.
 
# 14 # 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).
 
# 15 # 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).
 
# 16 # 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.
 
# 17 # 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.
 
# 18 # 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.
 
# 19 # Note: All residues have a complete backbone.
No residues have missing backbone atoms.
 
# 20 # Note: No C-alpha only residues
There are no residues that consist of only an alpha carbon atom.
 
# 21 # 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 (  381)   211 (  591) A Protein             To check
     2   212 (  701)   212 (  701) A Sugar               To check
     3   213 (  702)   213 (  702) A Sugar               To check
     4   214 (    1)   440 (  215) H Protein             To check
     5   441 (    1)   652 (  212) L Protein             To check
     6   653 (  381)   863 (  591) B Protein             To check
     7   864 (  701)   864 (  701) B Sugar               To check
     8   865 (  702)   865 (  702) B Sugar               To check
     9   866 (    1)  1003 (  126) D Protein             To check
    10  1004 (  135)  1083 (  214) D Protein             To check
    11  1084 (    1)  1233 (  150) E Protein             To check
    12  1234 (  155)  1290 (  211) E Protein             To check
    13  1291 (  500)  1291 (  500) L GOL                 To check
    14  1292 (  501)  1292 (  501) L GOL                 To check
    15  1293 ( HOH )  1293 ( HOH ) A water   (    1)     To check
    16  1294 ( HOH )  1294 ( HOH ) H water   (    1)     To check
    17  1295 ( HOH )  1295 ( HOH ) L water   (    1)     To check
    18  1296 ( HOH )  1296 ( HOH ) B water   (    1)     To check
    19  1297 ( HOH )  1297 ( HOH ) D water   (    1)     To check
    20  1298 ( HOH )  1298 ( HOH ) E 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 1286
of which 6 have poor or (essentially) missing atoms
No nucleic acids observed in input file
Number of (recognized) sugars: 4
of which 4 have poor or (essentially) missing atoms
Number of water molecules: 6
Residue numbers increase monotonously OK
ERROR. File not found:
TAPEOUT.DAT
ERROR. File not found:
TAPEOUT.DAT
ERROR. File not found:
TAPEOUT.DAT
ERROR. File not found:
TAPEOUT.DAT
ERROR. File not found:
TAPEOUT.DAT
ERROR. File not found:
TAPEOUT.DAT
ERROR. File not found:
TAPEOUT.DAT
ERROR. File not found:
TAPEOUT.DAT
 
# 22 # 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
 
# 23 # Note: Ramachandran plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: L
 
# 24 # Note: Ramachandran plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: D
 
# 25 # Note: Ramachandran plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: E
 
# 26 # 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 VECDFSPLLSGTPPQVYNFKRLVFTNCNYNLTKLLSLFSVNDFTCSQISPAAIASNCYSS
( 381)-( 440)
                     70        80        90       100       110       120
                      |         |         |         |         |         |
   61 -  120 LILDYFSYPLSMKSDLSVSSAGPISQFNYKQSFSNPTCLILATVPHNLTTITKPLKYSYI
( 441)-( 500)
                    130       140       150       160       170       180
                      |         |         |         |         |         |
  121 -  180 NKCSRFLSDDRTEVPQLVNANQYSPCVSIVPSTVWEDGDYYRKQLSPLEGGGWLVASGST
( 501)-( 560)
                    190       200       210
                      |         |         |
  181 -  211 VAMTEQLQMGFGITVQYGTDTNSVCPKLEFA
( 561)-( 591)
                 220       230       240       250       260       270
                   |         |         |         |         |         |
  214 -  273 QVQLVQSGAEVKKPGSSVKVSCKASGGTFSSYAISWVRQAPGQGLEWMGGIIPIFGTASY
(   1)-(  59)
                 280       290       300       310       320       330
                   |         |         |         |         |         |
  274 -  333 AQKFQGRVTITADKSTSTAYMELSSLRSEDTAVYYCARVGYCSSTSCNRGAFDIWGQGTM
(  60)-( 108)
                 340       350       360       370       380       390
                   |         |         |         |         |         |
  334 -  393 VTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPA
( 109)-( 168)
                 400       410       420       430       440
                   |         |         |         |         |
  394 -  440 VLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKS
( 169)-( 215)
                    450       460       470       480       490       500
                      |         |         |         |         |         |
  441 -  500 DIQLTQSPSSLSASVGDRVTITCRASQGIRNDLGWYQQKPGKAPKLLIYAASSLQSGVPS
(   1)-(  60)
                    510       520       530       540       550       560
                      |         |         |         |         |         |
  501 -  560 RFSGSGSGTDFTLTISSLQPEDFATYYCQQLNSYPLTFGGGTKVEIKRTVAAPSVFIFPP
(  61)-( 120)
                    570       580       590       600       610       620
                      |         |         |         |         |         |
  561 -  620 SDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLT
( 121)-( 180)
                    630       640       650
                      |         |         |
  621 -  652 LSKADYEKHKVYACEVTHQGLSSPVTKSFNRG
( 181)-( 212)
                  660       670       680       690       700       710
                    |         |         |         |         |         |
  653 -  712 VECDFSPLLSGTPPQVYNFKRLVFTNCNYNLTKLLSLFSVNDFTCSQISPAAIASNCYSS
( 381)-( 440)
                  720       730       740       750       760       770
                    |         |         |         |         |         |
  713 -  772 LILDYFSYPLSMKSDLSVSSAGPISQFNYKQSFSNPTCLILATVPHNLTTITKPLKYSYI
( 441)-( 500)
                  780       790       800       810       820       830
                    |         |         |         |         |         |
  773 -  832 NKCSRFLSDDRTEVPQLVNANQYSPCVSIVPSTVWEDGDYYRKQLSPLEGGGWLVASGST
( 501)-( 560)
                  840       850       860
                    |         |         |
  833 -  863 VAMTEQLQMGFGITVQYGTDTNSVCPKLEFA
( 561)-( 591)
               870       880       890       900       910       920
                 |         |         |         |         |         |
  866 -  925 QVQLVQSGAEVKKPGSSVKVSCKASGGTFSSYAISWVRQAPGQGLEWMGGIIPIFGTASY
(   1)-(  59)
               930       940       950       960       970       980
                 |         |         |         |         |         |
  926 -  985 AQKFQGRVTITADKSTSTAYMELSSLRSEDTAVYYCARVGYCSSTSCNRGAFDIWGQGTM
(  60)-( 108)
               990      1000
                 |         |
  986 - 1003 VTVSSASTKGPSVFPLAP
( 109)-( 126)
                1010      1020      1030      1040      1050      1060
                   |         |         |         |         |         |
 1004 - 1063 TAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTY
( 135)-( 194)
                1070      1080
                   |         |
 1064 - 1083 ICNVNHKPSNTKVDKKVEPK
( 195)-( 214)
                1090      1100      1110      1120      1130      1140
                   |         |         |         |         |         |
 1084 - 1143 DIQLTQSPSSLSASVGDRVTITCRASQGIRNDLGWYQQKPGKAPKLLIYAASSLQSGVPS
(   1)-(  60)
                1150      1160      1170      1180      1190      1200
                   |         |         |         |         |         |
 1144 - 1203 RFSGSGSGTDFTLTISSLQPEDFATYYCQQLNSYPLTFGGGTKVEIKRTVAAPSVFIFPP
(  61)-( 120)
                1210      1220      1230
                   |         |         |
 1204 - 1233 SDEQLKSGTASVVCLLNNFYPREAKVQWKV
( 121)-( 150)
                1240      1250      1260      1270      1280      1290
                   |         |         |         |         |         |
 1234 - 1290 QSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR
( 155)-( 211)
 
 
 
 
# 27 # Note: No rounded coordinates detected
No significant rounding of atom coordinates has been detected.
 
# 28 # Warning: Artificial side chains detected
At least two residues (listed in the table below) were detected with chi-1
equal to 0.00 or 180.00. Since this is highly unlikely to occur accidentally,
the listed residues have probably not been refined.
 
   40 VAL  ( 420-) A  -
  233 VAL  (  20-) H  -
 
# 29 # 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.
 
# 30 # 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.
 
   78 VAL  ( 458-) A  -   High
   79 SER  ( 459-) A  -   High
   80 SER  ( 460-) A  -   High
  209 GLU  ( 589-) A  -   High
  212 NAG  ( 701-) A  -   High
  213 NAG  ( 702-) A  -   High
  439 LYS  ( 214-) H  -   High
  864 NAG  ( 701-) B  -   High
  865 NAG  ( 702-) B  -   High
  952 ARG  (  83-) D  -   High
 
# 31 # 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.
 
  211 ALA  ( 591-) A  -        OK
  440 SER  ( 215-) H  -        OK
  652 GLY  ( 212-) L  -        OK
  863 ALA  ( 591-) B  -        OK
 1003 PRO  ( 126-) D  -        OK (8)
 1083 LYS  ( 214-) D  -        OK
 1233 VAL  ( 150-) E  -        OK (4)
 1290 ARG  ( 211-) E  -        -OXT
 
# 32 # Note: Weights administratively correct
All atomic occupancy factors ('weights') fall in the 0.0--1.0 range, which
makes them administratively correct.
 
# 33 # 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.
 
# 34 # 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.
 
# 35 # 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: 4
 
Temperature not mentioned in PDB file. This most likely means
that the temperature record is absent.
Room temperature assumed
 
# 36 # 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
 
# 37 # 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 :  1.084 over    8679 bonds
Average difference in B over a bond :    2.56
RMS difference in B over a bond :    3.84
 
# 38 # 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
 
# 39 # Note: B-factor plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: L
 
# 40 # Note: B-factor plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: D
 
# 41 # Note: B-factor plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: E
 
# 42 # 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.
 
# 43 # Note: Valine nomenclature OK
No errors were detected in valine nomenclature.
 
# 44 # Note: Threonine nomenclature OK
No errors were detected in threonine nomenclature.
 
# 45 # Note: Isoleucine nomenclature OK
No errors were detected in isoleucine nomenclature.
 
# 46 # Note: Leucine nomenclature OK
No errors were detected in leucine nomenclature.
 
# 47 # Note: Arginine nomenclature OK
No errors were detected in arginine nomenclature.
 
# 48 # Warning: Tyrosine convention problem
The tyrosine residues listed in the table below have their chi-2 not between
-90.0 and 90.0
 
  197 TYR  ( 577-) A  -
  580 TYR  ( 140-) L  -
  669 TYR  ( 397-) B  -
 
# 49 # Warning: Phenylalanine convention problem
The phenylalanine residues listed in the table below have their chi-2 not
between -90.0 and 90.0.
 
   93 PHE  ( 473-) A  -
  745 PHE  ( 473-) B  -
 
# 50 # Note: Aspartic acid torsion conventions OK
No errors were detected in aspartic acid torsion angle conventions.
 
# 51 # Note: Glutamic acid torsion conventions OK
No errors were detected in glutamic acid torsion angle conventions.
 
# 52 # 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).
 
# 53 # 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.
 
# 54 # Note: No decreasing residue numbers
All residue numbers are strictly increasing within each chain.
 
# 55 # Warning: Unusual bond lengths
The bond lengths listed in the table below were found to deviate more than 4
sigma from standard bond lengths (both standard values and sigmas for amino
acid residues have been taken from Engh and Huber [REF], for DNA they were
taken from Parkinson et al [REF]). In the table below for each unusual bond
the bond length and the number of standard deviations it differs from the
normal value is given.
 
Atom names starting with "-" belong to the previous residue in the chain. If
the second atom name is "-SG*", the disulphide bridge has a deviating length.
 
  267 ILE  (  53-) H  -    CG1  CD1   1.69    4.7
 1200 ILE  ( 117-) E  -    CG1  CD1   1.34   -4.5
 
# 56 # Warning: Low bond length variability
Bond lengths were found to deviate less than normal from the mean Engh and
Huber [REF] and/or Parkinson et al [REF] standard bond lengths. The RMS
Z-score given below is expected to be near 1.0 for a normally restrained
data set. The fact that it is lower than 0.667 in this structure might
indicate that too-strong restraints have been used in the refinement. This
can only be a problem  for high resolution X-ray structures.
 
 RMS Z-score for bond lengths: 0.377
 RMS-deviation in bond distances: 0.009
 
# 57 # 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.
 
# 58 # 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.
 
  107 ASN  ( 487-) A  -    CA   CB   CG  118.33    5.7
  326 ASP  ( 101-) H  -    CA   CB   CG  117.62    5.0
  457 ASP  (  17-) L  -    CA   CB   CG  119.35    6.7
  695 PHE  ( 423-) B  -    CA   CB   CG  117.90    4.1
  978 ASP  ( 101-) D  -    CA   CB   CG  117.20    4.6
 1100 ASP  (  17-) E  -    CA   CB   CG  116.65    4.0
 
# 59 # Warning: Low bond angle variability
Bond angles were found to deviate less than normal from the 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. The fact that
it is lower than 0.667 in this structure might indicate that too-strong
restraints have been used in the refinement. This can only be a problem for
high resolution X-ray structures.
 
 RMS Z-score for bond angles: 0.615
 RMS-deviation in bond angles: 1.176
 
# 60 # 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.
 
# 61 # Note: Chirality OK
All protein atoms have proper chirality, or there is no intact protein
present in the PDB file.
The average deviation= 0.616
 
# 62 # 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 : 0.499
 
# 63 # Note: Tau angles OK
All of the tau angles (N-C-alpha-C) of amino acids fall within expected
RMS deviations.
 
# 64 # 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 : 0.728
 
# 65 # Note: Side chain planarity OK
All of the side chains of residues that have an intact planar group are
planar within expected RMS deviations.
 
# 66 # 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.
 
# 67 # Note: Ramachandran Z-score OK
The score expressing how well the backbone conformations of all residues
correspond to the known allowed areas in the Ramachandran plot is within
expected ranges for well-refined structures.
 
 Ramachandran Z-score : -2.931
 
# 68 # 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.
 
# 69 # 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.
 
 1018 PRO  ( 149-) D  -   -2.8
  374 PRO  ( 149-) H  -   -2.8
  363 LEU  ( 138-) H  -   -2.7
 1007 LEU  ( 138-) D  -   -2.7
  290 SER  (  76-) H  -   -2.6
  942 SER  (  76-) D  -   -2.6
  372 PRO  ( 147-) H  -   -2.6
 1016 PRO  ( 147-) D  -   -2.6
   43 PHE  ( 423-) A  -   -2.4
  451 LEU  (  11-) L  -   -2.4
  695 PHE  ( 423-) B  -   -2.4
  783 ARG  ( 511-) B  -   -2.4
  403 LEU  ( 178-) H  -   -2.3
  358 GLY  ( 133-) H  -   -2.3
  381 SER  ( 156-) H  -   -2.3
 1025 SER  ( 156-) D  -   -2.3
  611 SER  ( 171-) L  -   -2.2
 1250 SER  ( 171-) E  -   -2.2
 1160 SER  (  77-) E  -   -2.1
  243 SER  (  30-) H  -   -2.1
  545 GLU  ( 105-) L  -   -2.0
  517 SER  (  77-) L  -   -2.0
 1191 ARG  ( 108-) E  -   -2.0
  217 LEU  (   4-) H  -   -2.0
  895 SER  (  30-) D  -   -2.0
 1047 LEU  ( 178-) D  -   -2.0
 
# 70 # 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.
 
    6 SER  ( 386-) A  - Omega to (next) Pro poor
   11 GLY  ( 391-) A  - Poor phi/psi
   12 THR  ( 392-) A  - Omega to (next) Pro poor
   13 PRO  ( 393-) A  - Omega to (next) Pro poor
   47 GLN  ( 427-) A  - Poor phi/psi
   49 SER  ( 429-) A  - Omega to (next) Pro poor
   68 TYR  ( 448-) A  - Omega to (next) Pro poor
   82 GLY  ( 462-) A  - Omega to (next) Pro poor
   95 ASN  ( 475-) A  - Omega to (next) Pro poor
  104 VAL  ( 484-) A  - Omega to (next) Pro poor
  113 LYS  ( 493-) A  - Omega to (next) Pro poor
  124 SER  ( 504-) A  - omega poor
  130 ASP  ( 510-) A  - Poor phi/psi
  134 VAL  ( 514-) A  - Omega to (next) Pro poor
  141 ASN  ( 521-) A  - Poor phi/psi
And so on for a total of   172 lines.
 
# 71 # 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.
 
   31 LEU  ( 411-) A  -    -1.32
  115 LEU  ( 495-) A  -    -1.30
  168 LEU  ( 548-) A  -    -1.32
  217 LEU  (   4-) H  -    -1.31
  363 LEU  ( 138-) H  -    -1.32
  403 LEU  ( 178-) H  -    -1.31
  451 LEU  (  11-) L  -    -1.31
  473 LEU  (  33-) L  -    -1.31
  531 LEU  (  91-) L  -    -1.31
  641 LEU  ( 201-) L  -    -1.32
  660 LEU  ( 388-) B  -    -1.31
  689 LEU  ( 417-) B  -    -1.32
  760 LEU  ( 488-) B  -    -1.31
  860 LEU  ( 588-) B  -    -1.31
  869 LEU  (   4-) D  -    -1.30
And so on for a total of   478 lines.
 
# 72 # 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 : -2.747
 
# 73 # 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.
 
  750 CYS  ( 478-) B  -   0.34
   98 CYS  ( 478-) A  -   0.36
  148 SER  ( 528-) A  -   0.36
 1049 SER  ( 180-) D  -   0.36
  758 HIS  ( 486-) B  -   0.37
   44 THR  ( 424-) A  -   0.38
  124 SER  ( 504-) A  -   0.38
  452 SER  (  12-) L  -   0.38
  601 GLU  ( 161-) L  -   0.38
  770 SER  ( 498-) B  -   0.38
  800 SER  ( 528-) B  -   0.38
  814 ARG  ( 542-) B  -   0.38
  916 ILE  (  51-) D  -   0.38
 1240 GLU  ( 161-) E  -   0.38
   45 CYS  ( 425-) A  -   0.39
  405 SER  ( 180-) H  -   0.39
  616 SER  ( 176-) L  -   0.39
 1255 SER  ( 176-) E  -   0.39
  600 GLN  ( 160-) L  -   0.39
 
# 74 # 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!
 
   88 ASN  ( 468-) A  -       0
  199 THR  ( 579-) A  -       0
  242 PHE  (  29-) H  -       0
  740 ASN  ( 468-) B  -       0
  894 PHE  (  29-) D  -       0
  130 ASP  ( 510-) A  -       1
  782 ASP  ( 510-) B  -       1
 1113 ARG  (  30-) E  -       1
   47 GLN  ( 427-) A  -       2
  322 ARG  ( 100E) H  -       2
  371 PHE  ( 146-) H  -       2
  372 PRO  ( 147-) H  -       2
  373 GLU  ( 148-) H  -       2
  470 ARG  (  30-) L  -       2
  582 ARG  ( 142-) L  -       2
  699 GLN  ( 427-) B  -       2
  825 TRP  ( 553-) B  -       2
  972 CYS  ( 100C) D  -       2
  974 ARG  ( 100E) D  -       2
 1015 PHE  ( 146-) D  -       2
 1016 PRO  ( 147-) D  -       2
 1017 GLU  ( 148-) D  -       2
 1225 ARG  ( 142-) E  -       2
 
# 75 # 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 : -0.143
 
# 76 # 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= 178.840 5.788
 
# 77 # 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]
 
  560 PRO  ( 120-) L  -   0.13 LOW
  766 PRO  ( 494-) B  -   0.16 LOW
  803 PRO  ( 531-) B  -   0.12 LOW
  879 PRO  (  14-) D  -   0.12 LOW
 1003 PRO  ( 126-) D  -   0.17 LOW
 1071 PRO  ( 202-) D  -   0.14 LOW
 1203 PRO  ( 120-) E  -   0.11 LOW
 
# 78 # 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].
 
  374 PRO  ( 149-) H  -  -31.7 envelop C-alpha (-36 degrees)
  520 PRO  (  80-) L  -  111.9 envelop C-beta (108 degrees)
 1016 PRO  ( 147-) D  -  -63.3 envelop C-beta (-72 degrees)
 1018 PRO  ( 149-) D  -  -31.3 envelop C-alpha (-36 degrees)
 1178 PRO  (  95-) E  -   46.0 half-chair C-delta/C-gamma (54 degrees)
 
# 79 # 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!
 
  358 GLY  ( 133-) H  -  3.50   80
 1151 GLY  (  68-) E  -  1.64   36
 
# 80 # Note: Peptide bond conformations
There was no need to complain about the peptide bond of a single amino acid.
 
# 81 # Error: Abnormally short interatomic distances
The pairs of atoms listed in the table below have an unusually short
interactomic 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. Although we believe that two
water atoms at 2.4 A distance are too close, we only report water pairs that
are closer than this rather short distance.
 
INTRA and INTER indicate whether the clashes are between atoms in the same
asymmetric unit, or atoms in symmetry related asymmetric units, respectively.
The last text-item on each line represents the status of the atom pair. 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.
 
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.
 
  107 ASN  ( 487-) A  -    ND2 <-->   213 NAG  ( 702-) A  -    C1     1.67    1.43  INTRA BF
  682 ASN  ( 410-) B  -    ND2 <-->   864 NAG  ( 701-) B  -    C1     1.67    1.43  INTRA BF
  759 ASN  ( 487-) B  -    ND2 <-->   865 NAG  ( 702-) B  -    C1     1.67    1.43  INTRA BF
   30 ASN  ( 410-) A  -    ND2 <-->   212 NAG  ( 701-) A  -    C1     1.66    1.44  INTRA BF
  682 ASN  ( 410-) B  -    CG  <-->   864 NAG  ( 701-) B  -    C1     0.79    2.41  INTRA BF
  107 ASN  ( 487-) A  -    CG  <-->   213 NAG  ( 702-) A  -    C1     0.79    2.41  INTRA BF
   30 ASN  ( 410-) A  -    CG  <-->   212 NAG  ( 701-) A  -    C1     0.77    2.43  INTRA BF
  759 ASN  ( 487-) B  -    CG  <-->   865 NAG  ( 702-) B  -    C1     0.76    2.44  INTRA BF
  759 ASN  ( 487-) B  -    ND2 <-->   865 NAG  ( 702-) B  -    C2     0.68    2.42  INTRA BF
  682 ASN  ( 410-) B  -    ND2 <-->   864 NAG  ( 701-) B  -    C2     0.67    2.43  INTRA BF
  107 ASN  ( 487-) A  -    ND2 <-->   213 NAG  ( 702-) A  -    C2     0.67    2.43  INTRA BF
   30 ASN  ( 410-) A  -    ND2 <-->   212 NAG  ( 701-) A  -    C2     0.64    2.46  INTRA BF
  107 ASN  ( 487-) A  -    ND2 <-->   213 NAG  ( 702-) A  -    O5     0.40    2.30  INTRA BF
  682 ASN  ( 410-) B  -    ND2 <-->   864 NAG  ( 701-) B  -    O5     0.39    2.31  INTRA BF
   30 ASN  ( 410-) A  -    ND2 <-->   212 NAG  ( 701-) A  -    O5     0.37    2.33  INTRA BF
And so on for a total of    79 lines.
 
# 82 # 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: 18.284
Total bump value per residue: 0.061
Total number of bumps: 79
Total squared bump value: 16.289
Total number of bumps in the mildest bin: 63
Total number of bumps in the second bin: 4
Total number of bumps in the middle bin: 4
Total number of bumps in the fourth bin: 4
Total number of bumps in the worst bin: 4
 
# 83 # 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.
 
# 84 # 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 : 0.956
 
# 85 # 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
 
# 86 # Note: Inside/Outside RMS Z-score plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: L
 
# 87 # Note: Inside/Outside RMS Z-score plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: D
 
# 88 # Note: Inside/Outside RMS Z-score plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: E
 
# 89 # 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.
 
  862 PHE  ( 590-) B  -  -7.03
  651 ARG  ( 211-) L  -  -7.00
  210 PHE  ( 590-) A  -  -6.80
  767 LEU  ( 495-) B  -  -6.63
  115 LEU  ( 495-) A  -  -6.58
  439 LYS  ( 214-) H  -  -6.39
   47 GLN  ( 427-) A  -  -6.36
  699 GLN  ( 427-) B  -  -6.29
  820 LEU  ( 548-) B  -  -6.21
 1177 TYR  (  94-) E  -  -6.11
  256 GLN  (  43-) H  -  -5.93
  908 GLN  (  43-) D  -  -5.89
  982 GLN  ( 105-) D  -  -5.85
  168 LEU  ( 548-) A  -  -5.84
  330 GLN  ( 105-) H  -  -5.82
  534 TYR  (  94-) L  -  -5.75
 1101 ARG  (  18-) E  -  -5.44
  373 GLU  ( 148-) H  -  -5.44
 1017 GLU  ( 148-) D  -  -5.43
 1190 LYS  ( 107-) E  -  -5.33
  482 LYS  (  42-) L  -  -5.14
  209 GLU  ( 589-) A  -  -5.03
 1226 GLU  ( 143-) E  -  -5.00
 
# 90 # 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.
 
  209 GLU  ( 589-) A  -      211 --- ALA   591- (A ) -       -5.31
 
# 91 # Note: Structural average packing environment OK
The structural average packing score is within normal ranges.
 
 
Average for range     1 - 1290 :  -0.491
 
# 92 # 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
 
# 93 # 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
 
# 94 # 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: D
 
# 95 # 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: E
 
# 96 # 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.
 
  440 SER  ( 215-) H  -  -2.61
 
# 97 # 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
ERROR. File not found:
TAPEOUT.DAT
ERROR. File not found:
TAPEOUT.DAT
ERROR. File not found:
TAPEOUT.DAT
ERROR. File not found:
TAPEOUT.DAT
ERROR. File not found:
TAPEOUT.DAT
 
# 98 # 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
 
# 99 # Note: Second generation quality Z-score plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: L
 
# 100 # Note: Second generation quality Z-score plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: D
 
# 101 # Note: Second generation quality Z-score plot
 
 
In the TeX file, a plot has been inserted here
 
Chain identifier: E
 
# 102 # 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.
 
# 103 # Note: Water contacts OK
All water clusters make at least one contact with a non-water atom.
 
# 104 # Note: No waters need moving
All water molecules are sufficiently close to the asymmetric unit given in
the input file.
 
# 105 # Note: Water hydrogen bonds OK
All water molecules can form hydrogen bonds.
 
# 106 # 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.
 
  136 GLN  ( 516-) A  -
  389 HIS  ( 164-) H  -
  443 GLN  (   3-) L  -
  519 GLN  (  79-) L  -
  595 GLN  ( 155-) L  -
  738 GLN  ( 466-) B  -
  747 ASN  ( 475-) B  -
  788 GLN  ( 516-) B  -
 1138 GLN  (  55-) E  -
 
# 107 # 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.
 
  106 HIS  ( 486-) A  -   HIS-E   0.52
  389 HIS  ( 164-) H  -   HIS-E   0.43
  425 HIS  ( 200-) H  -   HIS-H   0.47
  629 HIS  ( 189-) L  -   HIS-E   0.60 HIS-D   0.95
  638 HIS  ( 198-) L  -   HIS-E   0.63
  758 HIS  ( 486-) B  -   HIS-E   0.42 HIS-D   0.79
 1033 HIS  ( 164-) D  -   HIS-E   0.43
 1069 HIS  ( 200-) D  -   HIS-E   0.55
 1268 HIS  ( 189-) E  -   HIS-E   0.39 HIS-D   0.83
 1277 HIS  ( 198-) E  -   HIS-E   0.40
 
# 108 # 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.
 
   16 VAL  ( 396-) A  -    N
   17 TYR  ( 397-) A  -    N
   91 GLN  ( 471-) A  -    NE2
   92 SER  ( 472-) A  -    N
  111 ILE  ( 491-) A  -    N
  116 LYS  ( 496-) A  -    N
  123 CYS  ( 503-) A  -    N
  144 SER  ( 524-) A  -    N
  144 SER  ( 524-) A  -    OG
  155 TRP  ( 535-) A  -    N
  161 TYR  ( 541-) A  -    OH
  162 ARG  ( 542-) A  -    NH2
  202 ASN  ( 582-) A  -    N
  220 SER  (   7-) H  -    OG
  241 THR  (  28-) H  -    N
And so on for a total of    79 lines.
 
# 109 # 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.
 
 1175 ASN  (  92-) E  -    OD1
 
# 110 # 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: 1893
- of which buried: 857
Total number of acceptors: 2014
- of which buried: 721
Total number of donor+acceptors: 370
  (e.g. the Ser Ogamma that can donate and accept)
- of which buried: 69
Buried donors: 857
- without H-bond: 70
- essentially without H-bond: 0
- with only a very poor H-bond: 8
- with a poor H-bond: 9
- with a H-bond: 770
Buried acceptors: 721
- without H-bond: 109
- essentially without H-bond: 0
- with only a very poor H-bond: 5
- with a poor H-bond: 12
- with a H-bond: 595
 
# 111 # 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 (  381)   211 (  591) A Protein             To check
     2   212 (  701)   212 (  701) A Sugar               To check
     3   213 (  702)   213 (  702) A Sugar               To check
     4   214 (    1)   440 (  215) H Protein             To check
     5   441 (    1)   652 (  212) L Protein             To check
     6   653 (  381)   863 (  591) B Protein             To check
     7   864 (  701)   864 (  701) B Sugar               To check
     8   865 (  702)   865 (  702) B Sugar               To check
     9   866 (    1)  1003 (  126) D Protein             To check
    10  1004 (  135)  1083 (  214) D Protein             To check
    11  1084 (    1)  1233 (  150) E Protein             To check
    12  1234 (  155)  1290 (  211) E Protein             To check
    13  1291 (  500)  1291 (  500) L GOL                 To check
    14  1292 (  501)  1292 (  501) L GOL                 To check
    15  1293 ( HOH )  1293 ( HOH ) A water   (    1)     To check
    16  1294 ( HOH )  1294 ( HOH ) H water   (    1)     To check
    17  1295 ( HOH )  1295 ( HOH ) L water   (    1)     To check
    18  1296 ( HOH )  1296 ( HOH ) B water   (    1)     To check
    19  1297 ( HOH )  1297 ( HOH ) D water   (    1)     To check
    20  1298 ( HOH )  1298 ( HOH ) E water   (    1)     To check
 
# 112 # 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  :   2.450
  1st generation packing quality :   0.022 (          (  -0.3,  2.5))
  2nd generation packing quality :  -0.146 (          (  -1.4,  1.2))
  Ramachandran plot appearance   :  -2.931 (          (  -2.4,  1.5))
  chi-1/chi-2 rotamer normality  :  -2.747 (          (  -4.2,  1.7))
  Backbone conformation          :  -0.143 (          (  -0.7,  3.6))
  Inside/Outside distribution    :   0.956
 
 RMS Z-scores, should be close to 1.0:
  Bond lengths                   :   0.377 (tight)
  Bond angles                    :   0.615 (tight)
  Omega angle restraints         :   1.052
  Side chain planarity           :   0.639 (tight)
  Improper dihedral distribution :   0.499
  B-factor distribution          :   1.084
 
# 113 # 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.
 
# 114 # 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.
 
# 115 # 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.
 
# 116 # 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.
 
# 117 # 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.
 
# 118 # 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.
 
 1290 ARG  ( 211-) E  -     14.83
  862 PHE  ( 590-) B  -     14.07
 1083 LYS  ( 214-) D  -     14.04
  651 ARG  ( 211-) L  -     14.00
  210 PHE  ( 590-) A  -     13.61
  767 LEU  ( 495-) B  -     13.27
  115 LEU  ( 495-) A  -     13.15
  439 LYS  ( 214-) H  -     12.78
   47 GLN  ( 427-) A  -     12.76
  699 GLN  ( 427-) B  -     12.62
  820 LEU  ( 548-) B  -     12.43
 1177 TYR  (  94-) E  -     12.26
  373 GLU  ( 148-) H  -     11.93
  256 GLN  (  43-) H  -     11.86
  908 GLN  (  43-) D  -     11.78
And so on for a total of    83 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
    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.
