Dear Sir
I have query as to how do we determine the donor and acceptor mask groups
in protein-ligand complex for hydrogen bond analysis.
Here are some of the residues for protein ligand complexes.
ATOM 14193 N LEU 901 51.850 -22.958 20.334 1.00 0.00
ATOM 14194 H LEU 901 51.482 -23.087 21.266 1.00 0.00
ATOM 14195 CA LEU 901 53.293 -22.838 20.171 1.00 0.00
ATOM 14196 HA LEU 901 53.518 -22.064 19.437 1.00 0.00
ATOM 14197 CB LEU 901 53.954 -22.459 21.501 1.00 0.00
ATOM 14198 HB2 LEU 901 53.420 -23.053 22.242 1.00 0.00
ATOM 14199 HB3 LEU 901 54.992 -22.788 21.452 1.00 0.00
ATOM 14200 CG LEU 901 53.905 -20.980 21.900 1.00 0.00
ATOM 14201 HG LEU 901 54.525 -20.403 21.214 1.00 0.00
ATOM 14202 CD1 LEU 901 52.478 -20.471 21.840 1.00 0.00
ATOM 14203 HD11 LEU 901 51.857 -21.047 22.526 1.00 0.00
ATOM 14204 HD12 LEU 901 52.455 -19.419 22.125 1.00 0.00
ATOM 14205 HD13 LEU 901 52.095 -20.580 20.825 1.00 0.00
ATOM 14206 CD2 LEU 901 54.480 -20.807 23.297 1.00 0.00
ATOM 14207 HD21 LEU 901 55.514 -21.150 23.310 1.00 0.00
ATOM 14208 HD22 LEU 901 54.444 -19.754 23.578 1.00 0.00
ATOM 14209 HD23 LEU 901 53.895 -21.392 24.006 1.00 0.00
ATOM 14210 C LEU 901 53.875 -24.150 19.662 1.00 0.00
ATOM 14211 O LEU 901 55.038 -24.211 19.264 1.00 0.00
ATOM 14212 N ALA 902 53.060 -25.200 19.680 1.00 0.00
ATOM 14213 H ALA 902 52.120 -25.108 20.038 1.00 0.00
ATOM 14214 CA ALA 902 53.493 -26.508 19.205 1.00 0.00
ATOM 14215 HA ALA 902 54.483 -26.766 19.580 1.00 0.00
ATOM 14216 CB ALA 902 52.511 -27.579 19.651 1.00 0.00
ATOM 14217 HB1 ALA 902 51.516 -27.340 19.275 1.00 0.00
ATOM 14218 HB2 ALA 902 52.824 -28.546 19.258 1.00 0.00
ATOM 14219 HB3 ALA 902 52.487 -27.620 20.740 1.00 0.00
ATOM 14220 C ALA 902 53.574 -26.470 17.685 1.00 0.00
ATOM 14221 O ALA 902 54.484 -27.043 17.088 1.00 0.00
ATOM 14222 N LYS 903 52.610 -25.787 17.072 1.00 0.00
ATOM 14223 H LYS 903 51.870 -25.388 17.632 1.00 0.00
ATOM 14224 CA LYS 903 52.539 -25.636 15.621 1.00 0.00
ATOM 14225 HA LYS 903 51.526 -25.368 15.322 1.00 0.00
ATOM 14226 CB LYS 903 53.492 -24.530 15.163 1.00 0.00
ATOM 14227 HB2 LYS 903 54.499 -24.842 15.440 1.00 0.00
ATOM 14228 HB3 LYS 903 53.416 -24.472 14.077 1.00 0.00
ATOM 14229 CG LYS 903 53.202 -23.168 15.763 1.00 0.00
ATOM 14230 HG2 LYS 903 52.212 -22.847 15.440 1.00 0.00
ATOM 14231 HG3 LYS 903 53.219 -23.254 16.849 1.00 0.00
ATOM 14232 CD LYS 903 54.234 -22.146 15.320 1.00 0.00
ATOM 14233 HD2 LYS 903 55.223 -22.503 15.606 1.00 0.00
ATOM 14234 HD3 LYS 903 54.184 -22.048 14.236 1.00 0.00
ATOM 14235 CE LYS 903 53.979 -20.793 15.963 1.00 0.00
ATOM 14236 HE2 LYS 903 52.997 -20.443 15.645 1.00 0.00
ATOM 14237 HE3 LYS 903 53.986 -20.922 17.045 1.00 0.00
ATOM 14238 NZ LYS 903 55.011 -19.793 15.576 1.00 0.00
ATOM 14239 HZ1 LYS 903 55.004 -19.673 14.573 1.00 0.00
ATOM 14240 HZ2 LYS 903 54.808 -18.910 16.022 1.00 0.00
ATOM 14241 HZ3 LYS 903 55.921 -20.117 15.871 1.00 0.00
ATOM 14242 C LYS 903 52.854 -26.915 14.855 1.00 0.00
ATOM 14243 O LYS 903 51.953 -27.685 14.519 1.00 0.00
ATOM 14244 N ALA 904 54.143 -27.117 14.583 1.00 0.00
ATOM 14245 H ALA 904 54.800 -26.410 14.882 1.00 0.00
ATOM 14246 CA ALA 904 54.654 -28.270 13.845 1.00 0.00
ATOM 14247 HA ALA 904 55.669 -28.494 14.173 1.00 0.00
ATOM 14248 CB ALA 904 53.780 -29.504 14.082 1.00 0.00
ATOM 14249 HB1 ALA 904 52.762 -29.298 13.750 1.00 0.00
ATOM 14250 HB2 ALA 904 54.181 -30.347 13.520 1.00 0.00
ATOM 14251 HB3 ALA 904 53.773 -29.746 15.145 1.00 0.00
ATOM 14252 C ALA 904 54.714 -27.945 12.356 1.00 0.00
ATOM 14253 O ALA 904 54.342 -26.809 11.989 1.00 0.00
ATOM 14254 OXT ALA 904 55.135 -28.826 11.577 1.00 0.00
TER
ATOM 14255 N DRG 905 29.196 -20.536 32.975 1.00 0.00
ATOM 14256 CA DRG 905 29.242 -20.302 31.529 1.00 0.00
ATOM 14257 CB DRG 905 28.068 -19.425 31.080 1.00 0.00
ATOM 14258 CG DRG 905 26.696 -20.012 31.445 1.00 0.00
ATOM 14259 SD DRG 905 25.481 -18.815 30.831 1.00 0.00
ATOM 14260 C DRG 905 30.552 -19.627 31.158 1.00 0.00
ATOM 14261 O DRG 905 31.473 -20.296 30.752 1.00 0.00
ATOM 14262 OXT DRG 905 30.709 -18.292 31.297 1.00 0.00
ATOM 14263 C5' DRG 905 23.888 -19.492 31.365 1.00 0.00
ATOM 14264 C4' DRG 905 22.847 -18.473 30.902 1.00 0.00
ATOM 14265 O4' DRG 905 22.837 -18.327 29.451 1.00 0.00
ATOM 14266 C3' DRG 905 21.438 -18.829 31.365 1.00 0.00
ATOM 14267 O3' DRG 905 20.993 -17.941 32.392 1.00 0.00
ATOM 14268 C2' DRG 905 20.544 -18.790 30.114 1.00 0.00
ATOM 14269 O2' DRG 905 19.453 -17.871 30.278 1.00 0.00
ATOM 14270 C1' DRG 905 21.473 -18.378 28.935 1.00 0.00
ATOM 14271 N9 DRG 905 21.289 -19.366 27.836 1.00 0.00
ATOM 14272 C8 DRG 905 21.061 -20.713 27.984 1.00 0.00
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Received on Tue Jun 03 2014 - 22:30:02 PDT
