Hi All,
I'm working on a protein that needs to have one of its tyrosine deprotonated. The coordinate is shown below. A few questions on it:
1. Is there a best of practice to do the modification in tleap?
2. How to change it manually?
3. How to load the correct force field for tyrosine anion?
Thanks a lot!
Xiangwei
Below is the coordinate:
--------------------------------
ATOM 3371 N TYR 214 1.720 -90.946 -37.554 -0.41 0.00 N
ATOM 3372 H TYR 214 1.540 -90.149 -38.148 0.27 0.00 H
ATOM 3373 CA TYR 214 3.000 -91.015 -36.877 -0.00 0.00 C
ATOM 3374 HA TYR 214 3.441 -92.000 -37.040 0.08 0.00 H
ATOM 3375 CB TYR 214 3.946 -89.962 -37.446 -0.01 0.00 C
ATOM 3376 HB2 TYR 214 4.088 -90.161 -38.509 0.02 0.00 H
ATOM 3377 HB3 TYR 214 3.508 -88.971 -37.358 0.02 0.00 H
ATOM 3378 CG TYR 214 5.285 -89.953 -36.769 -0.00 0.00 C
ATOM 3379 CD1 TYR 214 5.506 -89.174 -35.638 -0.19 0.00 C
ATOM 3380 HD1 TYR 214 4.709 -88.560 -35.242 0.16 0.00 H
ATOM 3381 CE1 TYR 214 6.726 -89.173 -35.006 -0.23 0.00 C
ATOM 3382 HE1 TYR 214 6.883 -88.567 -34.126 0.16 0.00 H
ATOM 3383 CZ TYR 214 7.751 -89.956 -35.506 0.32 0.00 C
ATOM 3384 OH TYR 214 8.969 -89.949 -34.874 -0.55 0.00 O
ATOM 3385 HH TYR 214 9.571 -90.629 -35.191 0.39 0.00 H
ATOM 3386 CE2 TYR 214 7.562 -90.739 -36.631 -0.23 0.00 C
ATOM 3387 HE2 TYR 214 8.366 -91.353 -37.013 0.16 0.00 H
ATOM 3388 CD2 TYR 214 6.331 -90.736 -37.253 -0.19 0.00 C
ATOM 3389 HD2 TYR 214 6.182 -91.356 -38.124 0.16 0.00 H
ATOM 3390 C TYR 214 2.814 -90.809 -35.372 0.59 0.00 C
ATOM 3391 O TYR 214 3.416 -91.509 -34.552 -0.56 0.00 O
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Received on Thu Nov 02 2023 - 14:00:03 PDT
