Dear Amber Community,
fitpkaeo.py is not working for output from cestats like the below. I was able to figure out that fitpkaeo.py is not parsing the input stream correctly, and thinks there are zero residues. When I tinker with the code, I can get it to recognize that there are 18 residues, but then it doesn’t parse the lines correctly to get the Frac Redu. Can someone please help with how the code needs to be modified?
HEH 1268: Offset -0.13262 V Pred Eo -0.16262 V Frac Redu 0.00588 Transitions 840
HEH 1271: Offset -0.22268 V Pred Eo -0.25268 V Frac Redu 0.00018 Transitions 26
HEH 1274: Offset -0.17568 V Pred Eo -0.20568 V Frac Redu 0.00112 Transitions 160
HEH 1277: Offset -0.16433 V Pred Eo -0.19433 V Frac Redu 0.00173 Transitions 248
HEH 1280: Offset -0.06561 V Pred Eo -0.09561 V Frac Redu 0.07324 Transitions 7284
HEH 1283: Offset -0.22268 V Pred Eo -0.25268 V Frac Redu 0.00018 Transitions 26
HEH 1286: Offset -0.08489 V Pred Eo -0.11489 V Frac Redu 0.03614 Transitions 4936
HEH 1289: Offset -0.19174 V Pred Eo -0.22174 V Frac Redu 0.00060 Transitions 86
HEH 1292: Offset -0.15631 V Pred Eo -0.18631 V Frac Redu 0.00236 Transitions 338
HEH 1295: Offset -0.17877 V Pred Eo -0.20877 V Frac Redu 0.00099 Transitions 142
HEH 1298: Offset -0.11424 V Pred Eo -0.14424 V Frac Redu 0.01190 Transitions 1626
HEH 1301: Offset -0.21028 V Pred Eo -0.24028 V Frac Redu 0.00029 Transitions 42
HEH 1304: Offset -0.15182 V Pred Eo -0.18182 V Frac Redu 0.00281 Transitions 402
HEH 1307: Offset -0.18585 V Pred Eo -0.21585 V Frac Redu 0.00075 Transitions 108
HEH 1310: Offset -0.20105 V Pred Eo -0.23105 V Frac Redu 0.00042 Transitions 60
HEH 1313: Offset -0.15855 V Pred Eo -0.18855 V Frac Redu 0.00217 Transitions 310
HEH 1316: Offset -0.13598 V Pred Eo -0.16598 V Frac Redu 0.00517 Transitions 740
HEH 1319: Offset -0.17701 V Pred Eo -0.20701 V Frac Redu 0.00106 Transitions 152
Best,
Matthew
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Received on Sat Jul 17 2021 - 16:00:02 PDT
