WHAT IF Check report

This file was created 2012-01-29 from WHAT_CHECK output by a conversion script. If you are new to WHAT_CHECK, please study the pdbreport pages. There also exists a legend to the output.

Please note that you are looking at an abridged version of the output (all checks that gave normal results have been removed from this report). You can have a look at the Full report instead.

Verification log for pdb352d.ent

Checks that need to be done early-on in validation

Warning: Problem detected upon counting molecules and matrices

The parameter Z as given on the CRYST card represents the molecular multiplicity in the crystallographic cell. Normally, Z equals the number of matrices of the space group multiplied by the number of NCS relations. The value of Z is multiplied by the integrated molecular weight of the molecules in the file to determine the Matthews coefficient. This relation is being validated in this option. Be aware that the validation can get confused if both multiple copies of the molecule are present in the ATOM records and MTRIX records are present in the header of the PDB file.

Space group as read from CRYST card: P 1
Number of matrices in space group: 1
Highest polymer chain multiplicity in structure: 14
Highest polymer chain multiplicity according to SEQRES: 16
Such multiplicity differences are not by definition worrisome as it is very
well possible that this merely indicates that it is difficult to superpose
chains due to crystal induced differences
No explicit MTRIX NCS matrices found in the input file
Value of Z as found on the CRYST1 card: 16
Polymer chain multiplicity and SEQRES multiplicity disagree 14 16
Z and NCS seem to support the SEQRES multiplicity (so the matrix counting
problems seem not overly severe)

Warning: Chain identifier inconsistency

WHAT IF believes that certain residue(s) have the wrong chain identifier. It has corrected these chain identifiers as indicated in the table. In this table the residues (ligands, drugs, lipids, ions, sugars, etc) that got their chain identifier corrected are listed with the new chain identifier that is used throughout this validation report. WHAT IF does not care about the chain identifiers of water molecules.

  96  NA   ( 170-)  B  A
  97  CA   ( 177-)  D  A
  98  CA   ( 179-)  D  A
  99  NA   ( 164-)  C  B
 100  CA   ( 178-)  A  B
 101  CA   ( 176-)  B  C
 102  NA   ( 165-)  G  E
 106  NA   ( 158-)  K  I
 107  NA   ( 166-)  K  I
 108  NA   ( 167-)  K  I
 110  CA   ( 172-)  O  K
 115  CA   ( 173-)  M  N
 116  CA   ( 175-)  D  O

Administrative problems that can generate validation failures

Warning: Alternate atom problems encountered

The residues listed in the table below have alternate atoms. One of two problems might have been encountered: 1) The software did not properly deal with the alternate atoms; 2) The alternate atom indicators are too wrong to sort out.

Alternate atom indicators in PDB files are known to often be erroneous. It has been observed that alternate atom indicators are missing, or that there are too many of them. It is common to see that the distance between two atoms that should be covalently bound is far too big, but the distance between the alternate A of one of them and alternate B of the other is proper for a covalent bond. We have discovered many, many ways in which alternate atoms can be abused. The software tries to deal with most cases, but we know for sure that it cannot deal with all cases. If an alternate atom indicator problem is not properly solved, subsequent checks will list errors that are based on wrong coordinate combinations. So, any problem listed in this table should be solved before error messages further down in this report can be trusted.

  93 DTHY  ( 156-)  P  -

Non-validating, descriptive output paragraph

Warning: Ions bound to the wrong chain

The ions listed in the table have a chain identifier that is the same as one of the protein, nucleic acid, or sugar chains. However, the ion seems bound to protein, nucleic acid, or sugar, with another chain identifier.

Obviously, this is not wrong, but it is confusing for users of this PDB file.

  94  NA   ( 159-)  A  -
  95  NA   ( 160-)  A  -
  96  NA   ( 170-)  B  A
 102  NA   ( 165-)  G  E
 103  NA   ( 169-)  E  -
 104  NA   ( 161-)  G  -
 106  NA   ( 158-)  K  I
 107  NA   ( 166-)  K  I
 108  NA   ( 167-)  K  I
 109  NA   ( 162-)  K  -
 111  NA   ( 157-)  M  -
 112  NA   ( 163-)  M  -
 113  NA   ( 168-)  M  -

Coordinate problems, unexpected atoms, B-factor and occupancy checks

Warning: Missing atoms

The atoms listed in the table below are missing from the entry. If many atoms are missing, the other checks can become less sensitive. Be aware that it often happens that groups at the termini of DNA or RNA are really missing, so that the absence of these atoms normally is neither an error nor the result of poor electron density. Some of the atoms listed here might also be listed by other checks, most noticeably by the options in the previous section that list missing atoms in several categories. The plausible atoms with zero occupancy are not listed here, as they already got assigned a non-zero occupancy, and thus are no longer 'missing'.

   7 DTHY  (  11-)  B  -   O5'
  29 DTHY  (  46-)  E  -   C3'
  29 DTHY  (  46-)  E  -   O3'
  29 DTHY  (  46-)  E  -   C5'
  29 DTHY  (  46-)  E  -   C4'
  29 DTHY  (  46-)  E  -   O4'
  29 DTHY  (  46-)  E  -   C1'
  29 DTHY  (  46-)  E  -   C2'
  29 DTHY  (  46-)  E  -   N1
  29 DTHY  (  46-)  E  -   C6
  29 DTHY  (  46-)  E  -   C5
  29 DTHY  (  46-)  E  -   C4
  29 DTHY  (  46-)  E  -   O4
  29 DTHY  (  46-)  E  -   N3
  29 DTHY  (  46-)  E  -   C2
  29 DTHY  (  46-)  E  -   O2
  29 DTHY  (  46-)  E  -   C7
  36 DTHY  (  61-)  G  -   C3'
  36 DTHY  (  61-)  G  -   O5'
  36 DTHY  (  61-)  G  -   C5'
  36 DTHY  (  61-)  G  -   C4'
  36 DTHY  (  61-)  G  -   O4'
  36 DTHY  (  61-)  G  -   C1'
  36 DTHY  (  61-)  G  -   C2'
  47 DTHY  (  76-)  H  -   C3'
And so on for a total of 58 lines.

Warning: C-terminal nitrogen atoms detected.

It is becoming habit to indicate that a residue is not the true C-terminus by including only the backbone N of the next residue. This has been observed in this PDB file.

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 see from the residue numbers if there are missing residues, but 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. But, if you get weird errors at, or near, the left-over incomplete C-terminal residue, please check by hand if a missing Oxt or removed N is the cause.

  12 DTHY  (  16-)  B  -
Since there is no protein, no test for the presence of C-terminal oxygens
was performed.

Warning: Occupancies atoms do not add up to 1.0.

In principle, the occupancy of all alternates of one atom should add up till 1.0. A valid exception is the missing atom (i.e. an atom not seen in the electron density) that is allowed to have a 0.0 occupancy. Sometimes this even happens when there are no alternate atoms given...

Atoms want to move. That is the direct result of the second law of thermodynamics, in a somewhat weird way of thinking. Any way, many atoms seem to have more than one position where they like to sit, and they jump between them. The population difference between those sites (which is related to their energy differences) is seen in the occupancy factors. As also for atoms it is 'to be or not to be', these occupancies should add up to 1.0. Obviously, it is possible that they add up to a number less than 1.0, in cases where there are yet more, but undetected' rotamers/positions in play, but also in those cases a warning is in place as the information shown in the PDB file is less certain than it could have been. The residues listed below contain atoms that have an occupancy greater than zero, but all their alternates do not add up to one.

WARNING. Presently WHAT CHECK only deals with a maximum of two alternate positions. A small number of atoms in the PDB has three alternates. In those cases the warning given here should obviously be neglected! In a next release we will try to fix this.

  92 DTHY  ( 156-)  P  -   0.37

Warning: What type of B-factor?

WHAT IF 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. TLS seems not mentioned in the header of the PDB file. But anyway, if WHAT IF complains about your B-factors, and you think that they are OK, then check for TLS related B-factor problems first.

Obviously, the temperature at which the X-ray data was collected has some importance too:

Crystal temperature (K) :100.000

Warning: Average B-factor problem

The average B-factor for all buried protein atoms normally lies between 10-30. Values around 3-10 are expected for X-ray studies performed at liquid nitrogen temperature.

Because of the extreme value for the average B-factor, no further analysis of the B-factors is performed.

Average B-factor for buried atoms : 0.000

Geometric checks

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.

   1 DTHY  (   1-)  A  -   C4   O4    1.27    4.3
   2 DGUA  (   2-)  A  -   C1'  N9    1.42   -4.3
   7 DTHY  (  11-)  B  -   C4   O4    1.27    4.2
  11 DGUA  (  15-)  B  -   C1'  N9    1.41   -5.7
  14 DGUA  (  24-)  C  -   C1'  N9    1.40   -6.1
  16 DTHY  (  26-)  C  -   C4   O4    1.27    4.9
  18 DGUA  (  32-)  D  -   C1'  N9    1.41   -5.9
  22 DTHY  (  36-)  D  -   C4   O4    1.28    5.3
  23 DTHY  (  41-)  E  -   C4   O4    1.27    4.5
  25 DGUA  (  43-)  E  -   C5'  C4'   1.47   -4.6
  26 DGUA  (  44-)  E  -   C1'  N9    1.41   -6.0
  27 DGUA  (  45-)  E  -   C1'  N9    1.50    5.0
  29 DTHY  (  51-)  F  -   C4   O4    1.27    4.2
  35 DTHY  (  61-)  G  -   C4   O4    1.27    5.2
  38 DGUA  (  64-)  G  -   C1'  N9    1.50    4.0
  40 DTHY  (  66-)  G  -   C4   O4    1.26    4.1
  41 DTHY  (  71-)  H  -   C4   O4    1.27    4.5
  43 DGUA  (  73-)  H  -   C1'  N9    1.41   -5.3
  44 DGUA  (  74-)  H  -   C1'  N9    1.51    6.2
  45 DGUA  (  75-)  H  -   C1'  N9    1.42   -4.7
  51 DGUA  (  85-)  I  -   C1'  N9    1.42   -4.2
  52 DTHY  (  86-)  I  -   C4   O4    1.27    4.4
  53 DTHY  (  91-)  J  -   C4   O4    1.27    4.7
  58 DTHY  (  96-)  J  -   C1'  N1    1.56    5.9
  58 DTHY  (  96-)  J  -   C4   O4    1.27    4.4
  60 DGUA  ( 103-)  K  -   C1'  N9    1.41   -5.5
  61 DGUA  ( 104-)  K  -   C1'  N9    1.40   -6.5
  63 DTHY  ( 111-)  L  -   C1'  N1    1.54    5.0
  63 DTHY  ( 111-)  L  -   C4   O4    1.26    4.0
  66 DGUA  ( 114-)  L  -   C1'  N9    1.38   -9.3
  68 DTHY  ( 116-)  L  -   C4   N3    1.35   -4.3
  73 DGUA  ( 125-)  M  -   C1'  N9    1.42   -4.8
  74 DTHY  ( 126-)  M  -   C4   O4    1.26    4.0
  75 DTHY  ( 131-)  N  -   C4   O4    1.27    4.5
  80 DTHY  ( 136-)  N  -   C4   O4    1.27    4.9
  84 DGUA  ( 144-)  O  -   C1'  N9    1.42   -4.9
  85 DGUA  ( 145-)  O  -   C4'  C3'   1.47   -5.4
  85 DGUA  ( 145-)  O  -   C1'  N9    1.37  -10.1
  87 DTHY  ( 151-)  P  -   C4   O4    1.27    4.5

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.

   1 DTHY  (   1-)  A  -   C5   C4   N3  118.06    4.8
   1 DTHY  (   1-)  A  -   C4   N3   C2  123.95   -5.4
   2 DGUA  (   2-)  A  -   P   -C3* -O3* 127.12    6.2
   2 DGUA  (   2-)  A  -   N9   C8   N7  113.74    5.3
   3 DGUA  (   3-)  A  -   N9   C8   N7  113.73    5.3
   4 DGUA  (   4-)  A  -   N9   C8   N7  113.63    5.1
   5 DGUA  (   5-)  A  -   N9   C8   N7  113.37    4.5
   5 DGUA  (   5-)  A  -   C5   C6   N1  113.54    4.1
   6 DTHY  (   6-)  A  -   O4'  C1'  N1  103.67   -5.2
   6 DTHY  (   6-)  A  -   C5   C4   N3  118.17    5.0
   6 DTHY  (   6-)  A  -   C4   N3   C2  124.03   -5.3
   7 DTHY  (  11-)  B  -   C5   C4   N3  119.17    6.6
   7 DTHY  (  11-)  B  -   C4   N3   C2  122.59   -7.7
   7 DTHY  (  11-)  B  -   O4   C4   N3  117.08   -4.7
   8 DGUA  (  12-)  B  -   O3'  C3'  C4'  98.28   -5.5
   8 DGUA  (  12-)  B  -   N9   C8   N7  114.85    7.5
   8 DGUA  (  12-)  B  -   C5   C6   O6  125.88   -4.5
   9 DGUA  (  13-)  B  -   O3'  C3'  C4' 101.39   -4.1
   9 DGUA  (  13-)  B  -   O5'  C5'  C4' 104.49   -4.1
   9 DGUA  (  13-)  B  -   C6   N1   C2  122.57   -4.2
  10 DGUA  (  14-)  B  -   C3'  C2'  C1'  94.69   -5.7
  10 DGUA  (  14-)  B  -   OP1  P    OP2 113.53   -4.0
  10 DGUA  (  14-)  B  -   C4'  C3'  C2' 109.36    6.2
  10 DGUA  (  14-)  B  -   N9   C8   N7  113.44    4.7
  10 DGUA  (  14-)  B  -   C5   C6   O6  125.67   -4.9
And so on for a total of 312 lines.

Warning: High bond angle deviations

Bond angles were found to deviate more than normal from the mean standard bond angles (normal values for protein residues were taken from Engh and Huber [REF], for DNA/RNA from Parkinson et al [REF]). The RMS Z-score given below is expected to be near 1.0 for a normally restrained data set, and this is indeed observed for very high resolution X-ray structures. The fact that it is higher than 2.0 in this structure might indicate that the restraints used in the refinement were not strong enough. This will also occur if a different bond angle dictionary is used.

RMS Z-score for bond angles: 2.350
RMS-deviation in bond angles: 2.703

Bump checks

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.

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). BL indicates that the B-factors of the clashing atoms have a low B-factor thereby making this clash even more worrisome. INTRA and INTER indicate whether the clashes are between atoms in the same asymmetric unit, or atoms in symmetry related asymmetric units, respectively.

 129 HOH   ( 399 )  N      O   <->  129 HOH   ( 564 )  N      O      0.45    1.75  INTRA
  10 DGUA  (  14-)  B  -   N7  <->   14 DGUA  (  24-)  C  -   N2     0.23    2.77  INTRA BL
  30 DGUA  (  52-)  F  -   N7  <->   36 DGUA  (  62-)  G  -   N2     0.23    2.77  INTRA BL
  24 DGUA  (  42-)  E  -   N2  <->   42 DGUA  (  72-)  H  -   N7     0.22    2.78  INTRA BL
  49 DGUA  (  83-)  I  -   N2  <->   65 DGUA  ( 113-)  L  -   N7     0.22    2.78  INTRA BL
  59 DGUA  ( 102-)  K  -   N7  <->   64 DGUA  ( 112-)  L  -   N2     0.21    2.79  INTRA BL
   4 DGUA  (   4-)  A  -   N2  <->   20 DGUA  (  34-)  D  -   N7     0.21    2.79  INTRA BL
  48 DGUA  (  82-)  I  -   N7  <->   54 DGUA  (  92-)  J  -   N2     0.21    2.79  INTRA BL
  33 DGUA  (  55-)  F  -   N7  <->   39 DGUA  (  65-)  G  -   N2     0.21    2.79  INTRA BL
  48 DGUA  (  82-)  I  -   N2  <->   64 DGUA  ( 112-)  L  -   N7     0.21    2.79  INTRA BL
  24 DGUA  (  42-)  E  -   N7  <->   30 DGUA  (  52-)  F  -   N2     0.21    2.79  INTRA BL
  54 DGUA  (  92-)  J  -   N7  <->   59 DGUA  ( 102-)  K  -   N2     0.20    2.80  INTRA BL
   5 DGUA  (   5-)  A  -   N2  <->   21 DGUA  (  35-)  D  -   N7     0.20    2.80  INTRA BL
  73 DGUA  ( 125-)  M  -   N7  <->   79 DGUA  ( 135-)  N  -   N2     0.20    2.80  INTRA BL
  37 DGUA  (  63-)  G  -   N7  <->   43 DGUA  (  73-)  H  -   N2     0.20    2.80  INTRA BL
   3 DGUA  (   3-)  A  -   N2  <->   19 DGUA  (  33-)  D  -   N7     0.20    2.80  INTRA BL
  12 DGUA  (  22-)  C  -   N7  <->   18 DGUA  (  32-)  D  -   N2     0.20    2.80  INTRA BL
  84 DGUA  ( 144-)  O  -   N7  <->   90 DGUA  ( 154-)  P  -   N2     0.20    2.80  INTRA BL
 118 HOH   ( 653 )  C      O   <->  129 HOH   ( 394 )  N      O      0.20    2.20  INTRA
  14 DGUA  (  24-)  C  -   N7  <->   20 DGUA  (  34-)  D  -   N2     0.20    2.80  INTRA BL
  70 DGUA  ( 122-)  M  -   N7  <->   76 DGUA  ( 132-)  N  -   N2     0.20    2.80  INTRA BL
   2 DGUA  (   2-)  A  -   N7  <->    8 DGUA  (  12-)  B  -   N2     0.19    2.81  INTRA BL
  78 DGUA  ( 134-)  N  -   N7  <->   84 DGUA  ( 144-)  O  -   N2     0.19    2.81  INTRA BL
   2 DGUA  (   2-)  A  -   N2  <->   18 DGUA  (  32-)  D  -   N7     0.19    2.81  INTRA BL
  70 DGUA  ( 122-)  M  -   N2  <->   88 DGUA  ( 152-)  P  -   N7     0.19    2.81  INTRA BL
And so on for a total of 101 lines.

Water, ion, and hydrogenbond related checks

Warning: Water molecules need moving

The water molecules listed in the table below were found to be significantly closer to a symmetry related non-water molecule than to the ones given in the coordinate file. For optimal viewing convenience revised coordinates for these water molecules should be given.

The number in brackets is the identifier of the water molecule in the input file. Suggested coordinates are also given in the table. Please note that alternative conformations for protein residues are not taken into account for this calculation. If you are using WHAT IF / WHAT-CHECK interactively, then the moved waters can be found in PDB format in the file: MOVEDH2O.pdb.

 117 HOH   ( 512 )  B      O    -15.31    2.11   11.77
 118 HOH   ( 419 )  C      O     10.08   25.18   14.93
 118 HOH   ( 703 )  C      O    -13.67    3.53   -4.18
 118 HOH   ( 727 )  C      O      9.23   23.20   11.03
 119 HOH   ( 388 )  D      O     15.40    5.28  -10.48
 121 HOH   ( 519 )  F      O     11.69   -5.12   -2.16
 122 HOH   ( 307 )  G      O     13.51   10.13   -1.41
 122 HOH   ( 343 )  G      O      8.70   21.70   36.15
 123 HOH   ( 309 )  H      O      8.11    4.50   38.05
 123 HOH   ( 325 )  H      O      5.23    4.83   36.57
 127 HOH   ( 713 )  L      O     -3.34   17.13  -17.16
 130 HOH   ( 490 )  O      O     -8.84   17.46   40.56
 130 HOH   ( 491 )  O      O      6.28    1.96  -11.55
 130 HOH   ( 539 )  O      O      3.50   -1.29  -13.71
 130 HOH   ( 656 )  O      O     -5.73   -8.77  -11.21
 130 HOH   ( 721 )  O      O     -5.91    5.03   33.07
 130 HOH   ( 725 )  O      O     -9.86   15.65   39.38

Warning: Unusual ion packing

We implemented the ion valence determination method of Brown and Wu [REF] similar to Nayal and Di Cera [REF]. See also Mueller, Koepke and Sheldrick [REF]. It must be stated that the validation of ions in PDB files is very difficult. Ideal ion-ligand distances often differ no more than 0.1 Angstrom, and in a 2.0 Angstrom resolution structure 0.1 Angstrom is not very much. Nayal and Di Cera showed that this method has great potential, but the method has not been validated. Part of our implementation (comparing ion types) is even fully new and despite that we see it work well in the few cases that are trivial, we must emphasize that this validation method is untested. See: swift.cmbi.ru.nl/teach/theory/ for a detailed explanation.

The output gives the ion, the valency score for the ion itself, the valency score for the suggested alternative ion, and a series of possible comments *1 indicates that the suggested alternate atom type has been observed in the PDB file at another location in space. *2 indicates that WHAT IF thinks to have found this ion type in the crystallisation conditions as described in the REMARK 280 cards of the PDB file. *S Indicates that this ions is located at a special position (i.e. at a symmetry axis). N4 stands for NH4+.

  93  NA   ( 159-)  A  -  -.-  -.-  Part of ionic cluster
  93  NA   ( 159-)  A  -    0.65   1.25 Scores about as good as  K
  94  NA   ( 160-)  A  -  -.-  -.-  Part of ionic cluster
  94  NA   ( 160-)  A  -    0.67   1.26 Scores about as good as  K
  95  NA   ( 170-)  B  A  -.-  -.-  Part of ionic cluster
  95  NA   ( 170-)  B  A    1.29   1.04 Scores about as good as CA *1
  96  CA   ( 177-)  D  A    0.71   0.91 Scores about as good as NA *1
  97  CA   ( 179-)  D  A    0.89   1.13 Scores about as good as NA *1
  98  NA   ( 164-)  C  B  -.-  -.-  Part of ionic cluster
  99  CA   ( 178-)  A  B    0.87   1.11 Scores about as good as NA *1
 100  CA   ( 176-)  B  C    0.90   1.15 Scores about as good as NA *1
 101  NA   ( 165-)  G  E  -.-  -.-  Part of ionic cluster
 101  NA   ( 165-)  G  E   0.72  -.-   Poor packing
 102  NA   ( 169-)  E  -  -.-  -.-  Part of ionic cluster
 102  NA   ( 169-)  E  -    1.29   1.05 Scores about as good as CA *1
 103  NA   ( 161-)  G  -  -.-  -.-  Part of ionic cluster
 103  NA   ( 161-)  G  -   0.75  -.-   Poor packing
 104  CA   ( 174-)  G  -    0.88   1.13 Scores about as good as NA *1
 105  NA   ( 158-)  K  I  -.-  -.-  Part of ionic cluster
 105  NA   ( 158-)  K  I    0.66   1.22 Scores about as good as  K
 106  NA   ( 166-)  K  I  -.-  -.-  Part of ionic cluster
 106  NA   ( 166-)  K  I    1.31   1.07 Scores about as good as CA *1
 107  NA   ( 167-)  K  I  -.-  -.-  Part of ionic cluster
 107  NA   ( 167-)  K  I   0.72  -.-   Poor packing
 108  NA   ( 162-)  K  -  -.-  -.-  Part of ionic cluster
 109  CA   ( 172-)  O  K    0.88   1.12 Scores about as good as NA *1
 110  NA   ( 157-)  M  -  -.-  -.-  Part of ionic cluster
 110  NA   ( 157-)  M  -    0.65   1.29 Scores about as good as  K
 111  NA   ( 163-)  M  -  -.-  -.-  Part of ionic cluster
 111  NA   ( 163-)  M  -   0.72  -.-   Poor packing
 112  NA   ( 168-)  M  -  -.-  -.-  Part of ionic cluster
 112  NA   ( 168-)  M  -    1.30   1.05 Scores about as good as CA *1
 113  CA   ( 171-)  M  -    0.89   1.14 Scores about as good as NA *1
 114  CA   ( 173-)  M  N    0.84   1.08 Scores about as good as NA *1
 115  CA   ( 175-)  D  O    0.84   1.09 Scores about as good as NA *1

Final summary