dynamic disulfides are working again in md

[unres.git] / examples / unres / new / MD / DYN_SS / ss / test / small_MD000.pdb

diff --git a/examples/unres/new/MD/DYN_SS/ss/test/small_MD000.pdb b/examples/unres/new/MD/DYN_SS/ss/test/small_MD000.pdb
new file mode 100644 (file)
index 0000000..45a19c1
--- /dev/null
+++ b/examples/unres/new/MD/DYN_SS/ss/test/small_MD000.pdb
@@ -0,0 +1,56 @@
+REMARK time   29.58                                       ENERGY    -2.68390E+01
+SSBOND   1 CYS      4    CYS     13
+ATOM      1  CA  GLY     1       1.159   0.645   1.842          0.019
+ATOM      2  CA  ALA     2       4.670   2.037   1.364          0.041
+ATOM      3  CB  ALA     2       4.926   2.535   1.903          0.011
+ATOM      4  CA  ALA     3       6.915  -0.948   0.894          0.006
+ATOM      5  CB  ALA     3       6.342  -1.340   0.650          0.148
+ATOM      6  CA  ALA     4      10.497  -0.988  -0.434          0.061
+ATOM      7  CB  ALA     4      10.782  -0.327  -0.045          0.085
+ATOM      8  CA  CYS     5      11.912  -4.477  -0.580          0.031
+ATOM      9  CB  CYS     5      11.208  -5.164  -1.380          0.029
+ATOM     10  CA  ALA     6      14.856  -6.488  -1.842          0.034
+ATOM     11  CB  ALA     6      15.366  -6.236  -2.369          0.001
+ATOM     12  CA  ALA     7      14.377  -9.074   0.872          0.011
+ATOM     13  CB  ALA     7      14.493  -8.615   1.522          0.052
+ATOM     14  CA  ALA     8      11.521 -10.759  -0.967          0.009
+ATOM     15  CB  ALA     8      10.809 -10.887  -1.251          0.092
+ATOM     16  CA  ALA     9      13.478 -11.076  -4.216          0.006
+ATOM     17  CB  ALA     9      13.860 -10.661  -3.769          0.025
+ATOM     18  CA  ALA    10      12.029 -14.542  -4.658          0.010
+ATOM     19  CB  ALA    10      11.351 -14.648  -4.404          0.020
+ATOM     20  CA  ALA    11       9.664 -13.406  -7.358          0.024
+ATOM     21  CB  ALA    11       9.240 -13.954  -7.562          0.090
+ATOM     22  CA  ALA    12       8.715 -10.248  -5.421          0.054
+ATOM     23  CB  ALA    12       8.584  -9.972  -4.705          0.041
+ATOM     24  CA  ALA    13      11.586  -7.796  -6.231          0.044
+ATOM     25  CB  ALA    13      11.824  -8.194  -6.849          0.066
+ATOM     26  CA  CYS    14      10.223  -4.314  -5.532          0.006
+ATOM     27  CB  CYS    14       9.930  -4.177  -4.299          0.026
+ATOM     28  CA  ALA    15      11.975  -1.059  -6.161          0.008
+ATOM     29  CB  ALA    15      12.226  -1.160  -6.868          0.056
+ATOM     30  CA  ALA    16      10.804   2.202  -4.627          0.007
+ATOM     31  CB  ALA    16      11.438   2.619  -4.566          0.142
+ATOM     32  CA  ALA    17       8.071   3.957  -6.557          0.023
+ATOM     33  CB  ALA    17       7.426   3.816  -6.761          0.000
+ATOM     34  CA  GLY    18       8.546   7.647  -5.847          0.000
+TER
+CONECT    1    2
+CONECT    2    4    3
+CONECT    4    6    5
+CONECT    6    8    7
+CONECT    8   10    9
+CONECT   10   12   11
+CONECT   12   14   13
+CONECT   14   16   15
+CONECT   16   18   17
+CONECT   18   20   19
+CONECT   20   22   21
+CONECT   22   24   23
+CONECT   24   26   25
+CONECT   26   28   27
+CONECT   28   30   29
+CONECT   30   32   31
+CONECT   32   34   33
+CONECT    9   27
+ENDMDL