added substitution matrix and PB formated barstar from pbxlore lib

data/PBs_substitution_matrix.dat

@@ -0,0 +1,18 @@
+# weights multiplied by 100
+#   a     b     c     d     e     f     g     h     i     j     k     l     m     n     o     p 
+  516   -59   113  -105  -411  -177   -27  -361    47  -103  -644  -259  -599  -372  -124   -83
+  -59   541  -146  -210  -155  -310   -97    90   182  -128   -30    29  -745  -242  -165    22
+  113  -146   360   -14  -333  -240    49  -438  -269  -282  -688  -682  -608  -455  -147     6  
+ -105  -210   -14   221     5  -131  -349  -278  -253  -173  -585  -670 -1573 -1048  -691  -497
+ -411  -155  -333     5   520   185   186   138  -378   -70  -112  -514 -1136  -469  -617  -632
+ -177  -310  -240  -131   185   459   -99   -45  -445    83  -214   -88  -547  -629  -406  -552
+  -27   -97    49  -349   186   -99   665   -99   -89  -118  -409  -138  -124   172   128   254
+ -361    90  -438  -278   138   -45   -99   632  -205   316   192  -108  -712  -359    95  -399
+   47   182  -269  -253  -378  -445   -89  -205   696   186     8    15  -709  -269  -169   226
+ -103  -128  -282  -173   -70    83  -118   316   186   768   196     5  -398  -340  -117  -104
+ -644   -30  -688  -585  -112  -214  -409   192     8   196   568   -65  -270  -231  -471  -382
+ -259    29  -682  -670  -514   -88  -138  -108    15     5   -65   533  -131     8   -11  -316 
+ -599  -745  -608 -1573 -1136  -547  -124  -712  -709  -398  -270  -131   241    -4  -190  -155
+ -372  -242  -455 -1048  -469  -629   172  -359  -269  -340  -231     8    -4   703    88   146
+ -124  -165  -147  -691  -617  -406   128    95  -169  -117  -471   -11  -190    88   716    58
+  -83    22     6  -497  -632  -552   254  -399   226  -104  -382  -316  -155   146    58   609

data/barstar_md_traj.PB.fasta

@@ -0,0 +1,30 @@
+>test_data/barstar_md_traj.xtc | frame 0
+ZZdddfklpmbfklmmmmmmmmnopafklgoiaklmmmmmmmmpacddddddehklmmmm
+moghilmmmmmmmmmmmmnopacddddZZ
+>test_data/barstar_md_traj.xtc | frame 1
+ZZdddfklpcbfklmmmmmmmmnopafkbghiaklmmmmmmmmpccddddddehklmmmm
+moghklmmmmmmmmmmmmnopacddddZZ
+>test_data/barstar_md_traj.xtc | frame 2
+ZZdddfklpcbfklmmmmmmmmnopafkbgoiaklmmmmmnopaacddddddehklmmmm
+mpghklmmmmmmmmmmmmnopacddddZZ
+>test_data/barstar_md_traj.xtc | frame 3
+ZZdddfklpcbfklmmmmmmmmnopafkbgoiaklmmmmmmmmpccddddddehklmmmm
+mbghilmmmmmmmmmmmmnopacddddZZ
+>test_data/barstar_md_traj.xtc | frame 4
+ZZdddfklpcbfklmmmmmmmmnopafkbghiaklmmmmmmmmpccddddddehklmmmm
+mcehilmmmmmmmmmmmmnopacddddZZ
+>test_data/barstar_md_traj.xtc | frame 5
+ZZdddfklgcbfklmmmmmmmmnopafkbgoiaklmmmmmmmmpccddddddehklmmmm
+mbghklmmmmmmmmmmmmnopacddddZZ
+>test_data/barstar_md_traj.xtc | frame 6
+ZZdddfklpcbfklmmmmmmmmnopafkbghiaklmmmmmmmmpccddddddehklmmmm
+mbghklmmmmmmmmmmmmnopacddddZZ
+>test_data/barstar_md_traj.xtc | frame 7
+ZZdddfklpgbfklmmmmmmmmnopafklgoiaklmmmmmmmmpccddddddehkllmmm
+mbghklmmmmmmmmmmmmnopacddddZZ
+>test_data/barstar_md_traj.xtc | frame 8
+ZZdddfklpcbfklmmmmmmmmnopafklgoiaklmmmmmmmmpccddddddehklmmmm
+npghklmmmmmmmmmmmmnopacddddZZ
+>test_data/barstar_md_traj.xtc | frame 9
+ZZdddfklpcbfklmmmmmmmmnopafkbgoiaklmmmmmmmmmccddddddehkllmmm
+mbghklmmmmmmmmmmmmnopacddddZZ