Merge pull request #132 from volkamerlab/t008-biotite-update

T008: Update biotite FieldQuery signature
volkamerlab · Sep 2, 2021 · dd540f5 · dd540f5
2 parents 0dcc78b + 0af760f
commit dd540f5
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diff --git a/teachopencadd/talktorials/T008_query_pdb/data/5HG8.pdb b/teachopencadd/talktorials/T008_query_pdb/data/5HG8.pdb
diff --git a/teachopencadd/talktorials/T008_query_pdb/data/5HG8_lig.pdb b/teachopencadd/talktorials/T008_query_pdb/data/5HG8_lig.pdb
@@ -6,34 +6,34 @@ REMARK     285 WAS MISSING.
 REMARK     285 PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
 REMARK     285 CRYST1 RECORD IS INCLUDED, BUT THE VALUES ON
 REMARK     285 THIS RECORD ARE MEANINGLESS.
-ATOM      1  C4  634 A9001     -11.603  15.611 -29.104  1.00  0.00      A    C
-ATOM      2  C5  634 A9001     -11.290  14.270 -29.363  1.00  0.00      A    C
-ATOM      3  C8  634 A9001      -9.716  15.541 -30.318  1.00  0.00      A    C
-ATOM      4  C13 634 A9001     -16.551  17.262 -26.475  1.00  0.00      A    C
-ATOM      5  C15 634 A9001     -14.815  17.632 -24.741  1.00  0.00      A    C
-ATOM      6  C20 634 A9001     -14.035  18.186 -21.087  1.00  0.00      A    C
-ATOM      7  C21 634 A9001     -14.254  17.484 -19.761  1.00  0.00      A    C
-ATOM      8  C24 634 A9001     -15.758  13.485 -26.497  1.00  0.00      A    C
-ATOM      9  C28 634 A9001     -17.834  13.727 -25.133  1.00  0.00      A    C
-ATOM     10  C1  634 A9001     -13.109  13.458 -28.225  1.00  0.00      A    C
-ATOM     11  N2  634 A9001     -13.490  14.732 -27.925  1.00  0.00      A    N
-ATOM     12  C3  634 A9001     -12.765  15.818 -28.346  1.00  0.00      A    C
-ATOM     13  N6  634 A9001     -11.990  13.164 -28.961  1.00  0.00      A    N
-ATOM     14  N7  634 A9001     -10.142  14.252 -30.100  1.00  0.00      A    N
-ATOM     15  C9  634 A9001     -10.599  16.407 -29.714  1.00  0.00      A    C
-ATOM     16  O10 634 A9001     -13.173  17.112 -28.025  1.00  0.00      A    O
-ATOM     17  C11 634 A9001     -14.180  17.239 -27.090  1.00  0.00      A    C
-ATOM     18  C12 634 A9001     -15.550  17.123 -27.468  1.00  0.00      A    C
-ATOM     19  C14 634 A9001     -16.193  17.516 -25.118  1.00  0.00      A    C
-ATOM     20  C16 634 A9001     -13.816  17.491 -25.739  1.00  0.00      A    C
-ATOM     21  N17 634 A9001     -14.336  17.896 -23.427  1.00  0.00      A    N
-ATOM     22  C18 634 A9001     -14.982  17.755 -22.204  1.00  0.00      A    C
-ATOM     23  O19 634 A9001     -16.131  17.359 -22.003  1.00  0.00      A    O
-ATOM     24  N22 634 A9001     -13.905  12.381 -27.756  1.00  0.00      A    N
-ATOM     25  C23 634 A9001     -15.054  12.409 -27.007  1.00  0.00      A    C
-ATOM     26  N25 634 A9001     -16.820  12.972 -25.829  1.00  0.00      A    N
-ATOM     27  N26 634 A9001     -16.873  11.631 -25.856  1.00  0.00      A    N
-ATOM     28  C27 634 A9001     -15.795  11.290 -26.575  1.00  0.00      A    C
+ATOM      1  C4  634 X9001     -11.603  15.611 -29.104  1.00 12.80      A     
+ATOM      2  C5  634 X9001     -11.290  14.270 -29.363  1.00 13.93      A     
+ATOM      3  C8  634 X9001      -9.716  15.541 -30.318  1.00 12.77      A     
+ATOM      4  C13 634 X9001     -16.551  17.262 -26.475  1.00 18.87      A     
+ATOM      5  C15 634 X9001     -14.815  17.632 -24.741  1.00 18.01      A     
+ATOM      6  C20 634 X9001     -14.035  18.186 -21.087  1.00 17.48      A     
+ATOM      7  C21 634 X9001     -14.254  17.484 -19.761  1.00 18.05      A     
+ATOM      8  C24 634 X9001     -15.758  13.485 -26.497  1.00 18.65      A     
+ATOM      9  C28 634 X9001     -17.834  13.727 -25.133  1.00 21.42      A     
+ATOM     10  C1  634 X9001     -13.109  13.458 -28.225  1.00 15.57      A     
+ATOM     11  N2  634 X9001     -13.490  14.732 -27.925  1.00 13.47      A     
+ATOM     12  C3  634 X9001     -12.765  15.818 -28.346  1.00 13.41      A     
+ATOM     13  N6  634 X9001     -11.990  13.164 -28.961  1.00 14.15      A     
+ATOM     14  N7  634 X9001     -10.142  14.252 -30.100  1.00 13.16      A     
+ATOM     15  C9  634 X9001     -10.599  16.407 -29.714  1.00 12.86      A     
+ATOM     16  O10 634 X9001     -13.173  17.112 -28.025  1.00 13.63      A     
+ATOM     17  C11 634 X9001     -14.180  17.239 -27.090  1.00 16.20      A     
+ATOM     18  C12 634 X9001     -15.550  17.123 -27.468  1.00 17.34      A     
+ATOM     19  C14 634 X9001     -16.193  17.516 -25.118  1.00 18.52      A     
+ATOM     20  C16 634 X9001     -13.816  17.491 -25.739  1.00 16.50      A     
+ATOM     21  N17 634 X9001     -14.336  17.896 -23.427  1.00 16.35      A     
+ATOM     22  C18 634 X9001     -14.982  17.755 -22.204  1.00 18.67      A     
+ATOM     23  O19 634 X9001     -16.131  17.359 -22.003  1.00 21.24      A     
+ATOM     24  N22 634 X9001     -13.905  12.381 -27.756  1.00 16.25      A     
+ATOM     25  C23 634 X9001     -15.054  12.409 -27.007  1.00 17.60      A     
+ATOM     26  N25 634 X9001     -16.820  12.972 -25.829  1.00 20.40      A     
+ATOM     27  N26 634 X9001     -16.873  11.631 -25.856  1.00 20.72      A     
+ATOM     28  C27 634 X9001     -15.795  11.290 -26.575  1.00 18.59      A     
 CONECT    1    2   12   15
 CONECT    2    1   13   14
 CONECT    3   14   15