USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 213 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -1.14 K(o=-1.1,f=-0.25) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -1.2 K(o=-1.2,f=-0.085) USER MOD Single : A 55 GLN : amide:sc= -1.35 K(o=-1.4,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 11 -4.363 2.007 -2.288 1.00 0.30 N ATOM 149 CA PHE A 11 -4.097 2.963 -3.408 1.00 0.30 C ATOM 150 C PHE A 11 -4.692 4.344 -3.102 1.00 0.30 C ATOM 151 O PHE A 11 -4.196 5.347 -3.569 1.00 0.37 O ATOM 152 CB PHE A 11 -4.768 2.356 -4.645 1.00 0.34 C ATOM 153 CG PHE A 11 -3.720 2.085 -5.700 1.00 0.27 C ATOM 154 CD1 PHE A 11 -3.067 3.155 -6.327 1.00 0.33 C ATOM 155 CD2 PHE A 11 -3.401 0.767 -6.050 1.00 0.37 C ATOM 156 CE1 PHE A 11 -2.096 2.906 -7.303 1.00 0.39 C ATOM 157 CE2 PHE A 11 -2.429 0.520 -7.027 1.00 0.42 C ATOM 158 CZ PHE A 11 -1.777 1.589 -7.653 1.00 0.40 C ATOM 0 HA PHE A 11 -3.027 3.107 -3.558 1.00 0.30 H new ATOM 0 HB2 PHE A 11 -5.280 1.431 -4.378 1.00 0.34 H new ATOM 0 HB3 PHE A 11 -5.524 3.038 -5.034 1.00 0.34 H new ATOM 0 HD1 PHE A 11 -3.313 4.171 -6.057 1.00 0.33 H new ATOM 0 HD2 PHE A 11 -3.904 -0.058 -5.567 1.00 0.37 H new ATOM 0 HE1 PHE A 11 -1.593 3.730 -7.786 1.00 0.39 H new ATOM 0 HE2 PHE A 11 -2.182 -0.496 -7.298 1.00 0.42 H new ATOM 0 HZ PHE A 11 -1.027 1.397 -8.406 1.00 0.40 H new ATOM 168 N ASP A 12 -5.750 4.405 -2.329 1.00 0.31 N ATOM 169 CA ASP A 12 -6.373 5.729 -2.007 1.00 0.33 C ATOM 170 C ASP A 12 -5.730 6.349 -0.758 1.00 0.30 C ATOM 171 O ASP A 12 -5.254 7.470 -0.790 1.00 0.31 O ATOM 172 CB ASP A 12 -7.853 5.423 -1.753 1.00 0.40 C ATOM 173 CG ASP A 12 -8.682 5.866 -2.959 1.00 0.92 C ATOM 174 OD1 ASP A 12 -8.816 5.079 -3.882 1.00 1.48 O ATOM 175 OD2 ASP A 12 -9.173 6.982 -2.938 1.00 1.36 O ATOM 0 H ASP A 12 -6.209 3.597 -1.908 1.00 0.31 H new ATOM 0 HA ASP A 12 -6.234 6.447 -2.815 1.00 0.33 H new ATOM 0 HB2 ASP A 12 -7.989 4.356 -1.577 1.00 0.40 H new ATOM 0 HB3 ASP A 12 -8.193 5.940 -0.856 1.00 0.40 H new ATOM 180 N PHE A 13 -5.721 5.632 0.341 1.00 0.29 N ATOM 181 CA PHE A 13 -5.120 6.181 1.599 1.00 0.29 C ATOM 182 C PHE A 13 -3.607 6.395 1.422 1.00 0.26 C ATOM 183 O PHE A 13 -3.071 7.421 1.810 1.00 0.29 O ATOM 184 CB PHE A 13 -5.458 5.137 2.687 1.00 0.34 C ATOM 185 CG PHE A 13 -4.216 4.586 3.363 1.00 0.31 C ATOM 186 CD1 PHE A 13 -3.470 5.387 4.239 1.00 0.37 C ATOM 187 CD2 PHE A 13 -3.828 3.259 3.131 1.00 0.35 C ATOM 188 CE1 PHE A 13 -2.342 4.864 4.879 1.00 0.41 C ATOM 189 CE2 PHE A 13 -2.697 2.739 3.769 1.00 0.38 C ATOM 190 CZ PHE A 13 -1.955 3.540 4.643 1.00 0.40 C ATOM 0 H PHE A 13 -6.104 4.690 0.421 1.00 0.29 H new ATOM 0 HA PHE A 13 -5.514 7.160 1.871 1.00 0.29 H new ATOM 0 HB2 PHE A 13 -6.105 5.593 3.437 1.00 0.34 H new ATOM 0 HB3 PHE A 13 -6.019 4.317 2.239 1.00 0.34 H new ATOM 0 HD1 PHE A 13 -3.767 6.410 4.420 1.00 0.37 H new ATOM 0 HD2 PHE A 13 -4.402 2.638 2.460 1.00 0.35 H new ATOM 0 HE1 PHE A 13 -1.770 5.482 5.555 1.00 0.41 H new ATOM 0 HE2 PHE A 13 -2.396 1.718 3.586 1.00 0.38 H new ATOM 0 HZ PHE A 13 -1.083 3.137 5.136 1.00 0.40 H new ATOM 200 N LEU A 14 -2.915 5.456 0.830 1.00 0.24 N ATOM 201 CA LEU A 14 -1.448 5.646 0.640 1.00 0.23 C ATOM 202 C LEU A 14 -1.176 6.607 -0.523 1.00 0.22 C ATOM 203 O LEU A 14 -0.141 7.222 -0.565 1.00 0.24 O ATOM 204 CB LEU A 14 -0.865 4.261 0.342 1.00 0.24 C ATOM 205 CG LEU A 14 0.448 4.044 1.121 1.00 0.27 C ATOM 206 CD1 LEU A 14 1.183 5.370 1.346 1.00 0.32 C ATOM 207 CD2 LEU A 14 0.122 3.411 2.474 1.00 0.39 C ATOM 0 H LEU A 14 -3.296 4.579 0.475 1.00 0.24 H new ATOM 0 HA LEU A 14 -0.990 6.081 1.528 1.00 0.23 H new ATOM 0 HB2 LEU A 14 -1.587 3.491 0.614 1.00 0.24 H new ATOM 0 HB3 LEU A 14 -0.680 4.161 -0.728 1.00 0.24 H new ATOM 0 HG LEU A 14 1.096 3.389 0.538 1.00 0.27 H new ATOM 0 HD11 LEU A 14 2.105 5.186 1.898 1.00 0.32 H new ATOM 0 HD12 LEU A 14 1.420 5.822 0.383 1.00 0.32 H new ATOM 0 HD13 LEU A 14 0.547 6.046 1.918 1.00 0.32 H new ATOM 0 HD21 LEU A 14 1.044 3.253 3.033 1.00 0.39 H new ATOM 0 HD22 LEU A 14 -0.535 4.074 3.037 1.00 0.39 H new ATOM 0 HD23 LEU A 14 -0.376 2.454 2.317 1.00 0.39 H new ATOM 219 N ALA A 15 -2.083 6.754 -1.465 1.00 0.24 N ATOM 220 CA ALA A 15 -1.822 7.703 -2.599 1.00 0.26 C ATOM 221 C ALA A 15 -1.388 9.069 -2.048 1.00 0.28 C ATOM 222 O ALA A 15 -0.360 9.604 -2.430 1.00 0.33 O ATOM 223 CB ALA A 15 -3.149 7.833 -3.352 1.00 0.29 C ATOM 0 H ALA A 15 -2.978 6.267 -1.498 1.00 0.24 H new ATOM 0 HA ALA A 15 -1.027 7.344 -3.252 1.00 0.26 H new ATOM 0 HB1 ALA A 15 -3.025 8.514 -4.194 1.00 0.29 H new ATOM 0 HB2 ALA A 15 -3.456 6.854 -3.720 1.00 0.29 H new ATOM 0 HB3 ALA A 15 -3.912 8.223 -2.679 1.00 0.29 H new ATOM 229 N ARG A 16 -2.156 9.627 -1.139 1.00 0.29 N ATOM 230 CA ARG A 16 -1.781 10.952 -0.550 1.00 0.33 C ATOM 231 C ARG A 16 -0.560 10.801 0.375 1.00 0.30 C ATOM 232 O ARG A 16 0.222 11.722 0.526 1.00 0.35 O ATOM 233 CB ARG A 16 -3.022 11.435 0.223 1.00 0.38 C ATOM 234 CG ARG A 16 -3.217 10.622 1.511 1.00 0.42 C ATOM 235 CD ARG A 16 -4.615 9.993 1.520 1.00 0.58 C ATOM 236 NE ARG A 16 -5.542 11.097 1.897 1.00 0.88 N ATOM 237 CZ ARG A 16 -6.661 11.263 1.243 1.00 1.24 C ATOM 238 NH1 ARG A 16 -7.746 10.653 1.643 1.00 1.53 N ATOM 239 NH2 ARG A 16 -6.694 12.037 0.191 1.00 1.70 N ATOM 0 H ARG A 16 -3.022 9.223 -0.782 1.00 0.29 H new ATOM 0 HA ARG A 16 -1.497 11.674 -1.316 1.00 0.33 H new ATOM 0 HB2 ARG A 16 -2.914 12.492 0.468 1.00 0.38 H new ATOM 0 HB3 ARG A 16 -3.906 11.343 -0.407 1.00 0.38 H new ATOM 0 HG2 ARG A 16 -2.457 9.843 1.579 1.00 0.42 H new ATOM 0 HG3 ARG A 16 -3.092 11.266 2.381 1.00 0.42 H new ATOM 0 HD2 ARG A 16 -4.868 9.584 0.542 1.00 0.58 H new ATOM 0 HD3 ARG A 16 -4.672 9.171 2.234 1.00 0.58 H new ATOM 0 HE ARG A 16 -5.303 11.723 2.666 1.00 0.88 H new ATOM 0 HH11 ARG A 16 -7.718 10.049 2.464 1.00 1.53 H new ATOM 0 HH12 ARG A 16 -8.620 10.781 1.134 1.00 1.53 H new ATOM 0 HH21 ARG A 16 -5.846 12.512 -0.120 1.00 1.70 H new ATOM 0 HH22 ARG A 16 -7.567 12.167 -0.320 1.00 1.70 H new ATOM 253 N SER A 17 -0.382 9.649 0.985 1.00 0.26 N ATOM 254 CA SER A 17 0.799 9.452 1.885 1.00 0.26 C ATOM 255 C SER A 17 2.056 9.105 1.066 1.00 0.26 C ATOM 256 O SER A 17 3.160 9.393 1.479 1.00 0.33 O ATOM 257 CB SER A 17 0.421 8.291 2.805 1.00 0.28 C ATOM 258 OG SER A 17 0.309 8.768 4.138 1.00 0.89 O ATOM 0 H SER A 17 -1.001 8.843 0.898 1.00 0.26 H new ATOM 0 HA SER A 17 1.032 10.356 2.448 1.00 0.26 H new ATOM 0 HB2 SER A 17 -0.522 7.849 2.484 1.00 0.28 H new ATOM 0 HB3 SER A 17 1.176 7.507 2.749 1.00 0.28 H new ATOM 0 HG SER A 17 0.065 8.027 4.731 1.00 0.89 H new ATOM 264 N PHE A 18 1.895 8.497 -0.089 1.00 0.24 N ATOM 265 CA PHE A 18 3.081 8.138 -0.933 1.00 0.25 C ATOM 266 C PHE A 18 3.847 9.411 -1.304 1.00 0.27 C ATOM 267 O PHE A 18 5.041 9.508 -1.096 1.00 0.32 O ATOM 268 CB PHE A 18 2.514 7.476 -2.196 1.00 0.25 C ATOM 269 CG PHE A 18 2.516 5.973 -2.033 1.00 0.24 C ATOM 270 CD1 PHE A 18 3.711 5.293 -1.762 1.00 0.31 C ATOM 271 CD2 PHE A 18 1.321 5.259 -2.148 1.00 0.23 C ATOM 272 CE1 PHE A 18 3.708 3.900 -1.607 1.00 0.34 C ATOM 273 CE2 PHE A 18 1.318 3.869 -1.993 1.00 0.25 C ATOM 274 CZ PHE A 18 2.507 3.188 -1.723 1.00 0.29 C ATOM 0 H PHE A 18 0.992 8.234 -0.483 1.00 0.24 H new ATOM 0 HA PHE A 18 3.768 7.473 -0.410 1.00 0.25 H new ATOM 0 HB2 PHE A 18 1.499 7.830 -2.378 1.00 0.25 H new ATOM 0 HB3 PHE A 18 3.110 7.757 -3.064 1.00 0.25 H new ATOM 0 HD1 PHE A 18 4.636 5.843 -1.672 1.00 0.31 H new ATOM 0 HD2 PHE A 18 0.399 5.781 -2.357 1.00 0.23 H new ATOM 0 HE1 PHE A 18 4.629 3.377 -1.399 1.00 0.34 H new ATOM 0 HE2 PHE A 18 0.392 3.320 -2.082 1.00 0.25 H new ATOM 0 HZ PHE A 18 2.501 2.115 -1.604 1.00 0.29 H new ATOM 284 N ALA A 19 3.155 10.395 -1.838 1.00 0.27 N ATOM 285 CA ALA A 19 3.830 11.679 -2.206 1.00 0.30 C ATOM 286 C ALA A 19 4.304 12.402 -0.937 1.00 0.30 C ATOM 287 O ALA A 19 5.334 13.048 -0.936 1.00 0.34 O ATOM 288 CB ALA A 19 2.763 12.508 -2.926 1.00 0.33 C ATOM 0 H ALA A 19 2.154 10.361 -2.033 1.00 0.27 H new ATOM 0 HA ALA A 19 4.706 11.518 -2.834 1.00 0.30 H new ATOM 0 HB1 ALA A 19 3.188 13.466 -3.226 1.00 0.33 H new ATOM 0 HB2 ALA A 19 2.420 11.971 -3.810 1.00 0.33 H new ATOM 0 HB3 ALA A 19 1.921 12.678 -2.255 1.00 0.33 H new ATOM 294 N ARG A 20 3.564 12.285 0.144 1.00 0.30 N ATOM 295 CA ARG A 20 3.971 12.951 1.420 1.00 0.32 C ATOM 296 C ARG A 20 5.238 12.285 1.975 1.00 0.32 C ATOM 297 O ARG A 20 6.161 12.950 2.402 1.00 0.37 O ATOM 298 CB ARG A 20 2.792 12.745 2.382 1.00 0.36 C ATOM 299 CG ARG A 20 2.780 13.868 3.426 1.00 0.56 C ATOM 300 CD ARG A 20 1.760 13.541 4.527 1.00 0.73 C ATOM 301 NE ARG A 20 2.440 12.542 5.402 1.00 0.95 N ATOM 302 CZ ARG A 20 2.510 12.734 6.694 1.00 1.69 C ATOM 303 NH1 ARG A 20 3.428 13.522 7.185 1.00 2.69 N ATOM 304 NH2 ARG A 20 1.664 12.140 7.495 1.00 1.93 N ATOM 0 H ARG A 20 2.694 11.755 0.194 1.00 0.30 H new ATOM 0 HA ARG A 20 4.195 14.008 1.279 1.00 0.32 H new ATOM 0 HB2 ARG A 20 1.853 12.740 1.828 1.00 0.36 H new ATOM 0 HB3 ARG A 20 2.876 11.777 2.875 1.00 0.36 H new ATOM 0 HG2 ARG A 20 3.773 13.985 3.860 1.00 0.56 H new ATOM 0 HG3 ARG A 20 2.526 14.816 2.952 1.00 0.56 H new ATOM 0 HD2 ARG A 20 1.485 14.434 5.088 1.00 0.73 H new ATOM 0 HD3 ARG A 20 0.841 13.135 4.105 1.00 0.73 H new ATOM 0 HE ARG A 20 2.853 11.705 4.991 1.00 0.95 H new ATOM 0 HH11 ARG A 20 4.088 13.986 6.561 1.00 2.69 H new ATOM 0 HH12 ARG A 20 3.485 13.673 8.192 1.00 2.69 H new ATOM 0 HH21 ARG A 20 0.946 11.524 7.113 1.00 1.93 H new ATOM 0 HH22 ARG A 20 1.722 12.292 8.502 1.00 1.93 H new ATOM 318 N MET A 21 5.285 10.973 1.956 1.00 0.32 N ATOM 319 CA MET A 21 6.489 10.242 2.466 1.00 0.33 C ATOM 320 C MET A 21 7.711 10.529 1.578 1.00 0.34 C ATOM 321 O MET A 21 8.838 10.356 1.997 1.00 0.41 O ATOM 322 CB MET A 21 6.116 8.757 2.397 1.00 0.36 C ATOM 323 CG MET A 21 5.098 8.425 3.495 1.00 0.42 C ATOM 324 SD MET A 21 5.771 7.135 4.571 1.00 0.51 S ATOM 325 CE MET A 21 4.225 6.700 5.403 1.00 0.86 C ATOM 0 H MET A 21 4.536 10.374 1.607 1.00 0.32 H new ATOM 0 HA MET A 21 6.754 10.551 3.477 1.00 0.33 H new ATOM 0 HB2 MET A 21 5.698 8.523 1.418 1.00 0.36 H new ATOM 0 HB3 MET A 21 7.008 8.143 2.518 1.00 0.36 H new ATOM 0 HG2 MET A 21 4.871 9.318 4.078 1.00 0.42 H new ATOM 0 HG3 MET A 21 4.162 8.089 3.049 1.00 0.42 H new ATOM 0 HE1 MET A 21 4.412 5.906 6.126 1.00 0.86 H new ATOM 0 HE2 MET A 21 3.831 7.575 5.919 1.00 0.86 H new ATOM 0 HE3 MET A 21 3.499 6.356 4.666 1.00 0.86 H new ATOM 335 N HIS A 22 7.495 10.968 0.358 1.00 0.32 N ATOM 336 CA HIS A 22 8.641 11.273 -0.557 1.00 0.36 C ATOM 337 C HIS A 22 9.438 12.482 -0.044 1.00 0.39 C ATOM 338 O HIS A 22 10.652 12.505 -0.116 1.00 0.46 O ATOM 339 CB HIS A 22 7.996 11.589 -1.908 1.00 0.38 C ATOM 340 CG HIS A 22 9.054 11.660 -2.974 1.00 0.41 C ATOM 341 ND1 HIS A 22 9.724 12.836 -3.274 1.00 0.80 N ATOM 342 CD2 HIS A 22 9.569 10.709 -3.819 1.00 0.40 C ATOM 343 CE1 HIS A 22 10.595 12.565 -4.262 1.00 0.78 C ATOM 344 NE2 HIS A 22 10.542 11.283 -4.633 1.00 0.50 N ATOM 0 H HIS A 22 6.571 11.128 -0.043 1.00 0.32 H new ATOM 0 HA HIS A 22 9.344 10.442 -0.622 1.00 0.36 H new ATOM 0 HB2 HIS A 22 7.264 10.822 -2.160 1.00 0.38 H new ATOM 0 HB3 HIS A 22 7.459 12.536 -1.852 1.00 0.38 H new ATOM 0 HD2 HIS A 22 9.266 9.673 -3.848 1.00 0.40 H new ATOM 0 HE1 HIS A 22 11.257 13.296 -4.702 1.00 0.78 H new ATOM 0 HE2 HIS A 22 11.095 10.824 -5.357 1.00 0.50 H new ATOM 352 N ALA A 23 8.763 13.485 0.467 1.00 0.41 N ATOM 353 CA ALA A 23 9.478 14.697 0.980 1.00 0.48 C ATOM 354 C ALA A 23 10.184 14.402 2.313 1.00 0.45 C ATOM 355 O ALA A 23 11.250 14.923 2.581 1.00 0.56 O ATOM 356 CB ALA A 23 8.384 15.751 1.177 1.00 0.60 C ATOM 0 H ALA A 23 7.747 13.516 0.551 1.00 0.41 H new ATOM 0 HA ALA A 23 10.253 15.028 0.289 1.00 0.48 H new ATOM 0 HB1 ALA A 23 8.830 16.672 1.553 1.00 0.60 H new ATOM 0 HB2 ALA A 23 7.893 15.948 0.224 1.00 0.60 H new ATOM 0 HB3 ALA A 23 7.650 15.384 1.895 1.00 0.60 H new ATOM 362 N GLU A 24 9.600 13.576 3.152 1.00 0.44 N ATOM 363 CA GLU A 24 10.247 13.260 4.468 1.00 0.50 C ATOM 364 C GLU A 24 11.266 12.120 4.323 1.00 0.45 C ATOM 365 O GLU A 24 12.215 12.032 5.081 1.00 0.55 O ATOM 366 CB GLU A 24 9.098 12.830 5.384 1.00 0.59 C ATOM 367 CG GLU A 24 8.381 14.069 5.928 1.00 0.70 C ATOM 368 CD GLU A 24 7.216 13.632 6.818 1.00 1.65 C ATOM 369 OE1 GLU A 24 6.183 13.280 6.273 1.00 2.39 O ATOM 370 OE2 GLU A 24 7.375 13.656 8.026 1.00 2.30 O ATOM 0 H GLU A 24 8.709 13.110 2.984 1.00 0.44 H new ATOM 0 HA GLU A 24 10.794 14.117 4.862 1.00 0.50 H new ATOM 0 HB2 GLU A 24 8.396 12.204 4.833 1.00 0.59 H new ATOM 0 HB3 GLU A 24 9.482 12.229 6.208 1.00 0.59 H new ATOM 0 HG2 GLU A 24 9.077 14.685 6.498 1.00 0.70 H new ATOM 0 HG3 GLU A 24 8.014 14.681 5.104 1.00 0.70 H new ATOM 649 N THR A 43 5.538 5.485 -14.835 1.00 0.35 N ATOM 650 CA THR A 43 6.463 6.650 -14.658 1.00 0.38 C ATOM 651 C THR A 43 6.529 7.044 -13.172 1.00 0.36 C ATOM 652 O THR A 43 7.534 7.544 -12.697 1.00 0.39 O ATOM 653 CB THR A 43 5.872 7.787 -15.510 1.00 0.46 C ATOM 654 OG1 THR A 43 6.785 8.876 -15.538 1.00 0.56 O ATOM 655 CG2 THR A 43 4.537 8.259 -14.923 1.00 0.52 C ATOM 0 HA THR A 43 7.481 6.419 -14.970 1.00 0.38 H new ATOM 0 HB THR A 43 5.701 7.417 -16.521 1.00 0.46 H new ATOM 0 HG1 THR A 43 6.412 9.602 -16.081 1.00 0.56 H new ATOM 0 HG21 THR A 43 4.133 9.063 -15.538 1.00 0.52 H new ATOM 0 HG22 THR A 43 3.833 7.427 -14.905 1.00 0.52 H new ATOM 0 HG23 THR A 43 4.694 8.623 -13.908 1.00 0.52 H new ATOM 663 N TRP A 44 5.466 6.800 -12.435 1.00 0.35 N ATOM 664 CA TRP A 44 5.462 7.136 -10.981 1.00 0.35 C ATOM 665 C TRP A 44 6.528 6.307 -10.259 1.00 0.33 C ATOM 666 O TRP A 44 7.346 6.844 -9.541 1.00 0.38 O ATOM 667 CB TRP A 44 4.049 6.785 -10.487 1.00 0.36 C ATOM 668 CG TRP A 44 4.055 6.550 -9.005 1.00 0.35 C ATOM 669 CD1 TRP A 44 4.301 5.359 -8.416 1.00 0.38 C ATOM 670 CD2 TRP A 44 3.806 7.497 -7.925 1.00 0.35 C ATOM 671 NE1 TRP A 44 4.224 5.512 -7.045 1.00 0.39 N ATOM 672 CE2 TRP A 44 3.920 6.810 -6.692 1.00 0.37 C ATOM 673 CE3 TRP A 44 3.498 8.869 -7.892 1.00 0.36 C ATOM 674 CZ2 TRP A 44 3.735 7.461 -5.473 1.00 0.39 C ATOM 675 CZ3 TRP A 44 3.310 9.527 -6.665 1.00 0.40 C ATOM 676 CH2 TRP A 44 3.428 8.823 -5.458 1.00 0.41 C ATOM 0 H TRP A 44 4.603 6.382 -12.783 1.00 0.35 H new ATOM 0 HA TRP A 44 5.694 8.184 -10.790 1.00 0.35 H new ATOM 0 HB2 TRP A 44 3.361 7.594 -10.730 1.00 0.36 H new ATOM 0 HB3 TRP A 44 3.688 5.894 -11.001 1.00 0.36 H new ATOM 0 HD1 TRP A 44 4.522 4.437 -8.933 1.00 0.38 H new ATOM 0 HE1 TRP A 44 4.374 4.757 -6.376 1.00 0.39 H new ATOM 0 HE3 TRP A 44 3.405 9.420 -8.816 1.00 0.36 H new ATOM 0 HZ2 TRP A 44 3.829 6.915 -4.546 1.00 0.39 H new ATOM 0 HZ3 TRP A 44 3.073 10.581 -6.651 1.00 0.40 H new ATOM 0 HH2 TRP A 44 3.282 9.334 -4.518 1.00 0.41 H new ATOM 687 N PHE A 45 6.531 5.005 -10.440 1.00 0.31 N ATOM 688 CA PHE A 45 7.556 4.172 -9.744 1.00 0.31 C ATOM 689 C PHE A 45 8.958 4.468 -10.275 1.00 0.31 C ATOM 690 O PHE A 45 9.919 4.216 -9.602 1.00 0.32 O ATOM 691 CB PHE A 45 7.191 2.704 -9.986 1.00 0.32 C ATOM 692 CG PHE A 45 7.697 1.850 -8.827 1.00 0.30 C ATOM 693 CD1 PHE A 45 8.475 2.417 -7.800 1.00 0.31 C ATOM 694 CD2 PHE A 45 7.375 0.488 -8.774 1.00 0.31 C ATOM 695 CE1 PHE A 45 8.921 1.628 -6.735 1.00 0.32 C ATOM 696 CE2 PHE A 45 7.825 -0.301 -7.707 1.00 0.32 C ATOM 697 CZ PHE A 45 8.596 0.270 -6.687 1.00 0.33 C ATOM 0 H PHE A 45 5.877 4.493 -11.031 1.00 0.31 H new ATOM 0 HA PHE A 45 7.564 4.399 -8.678 1.00 0.31 H new ATOM 0 HB2 PHE A 45 6.110 2.599 -10.083 1.00 0.32 H new ATOM 0 HB3 PHE A 45 7.630 2.360 -10.923 1.00 0.32 H new ATOM 0 HD1 PHE A 45 8.729 3.466 -7.835 1.00 0.31 H new ATOM 0 HD2 PHE A 45 6.778 0.045 -9.558 1.00 0.31 H new ATOM 0 HE1 PHE A 45 9.517 2.069 -5.949 1.00 0.32 H new ATOM 0 HE2 PHE A 45 7.577 -1.351 -7.671 1.00 0.32 H new ATOM 0 HZ PHE A 45 8.939 -0.339 -5.864 1.00 0.33 H new ATOM 707 N CYS A 46 9.102 5.014 -11.458 1.00 0.33 N ATOM 708 CA CYS A 46 10.482 5.322 -11.951 1.00 0.34 C ATOM 709 C CYS A 46 11.163 6.261 -10.941 1.00 0.33 C ATOM 710 O CYS A 46 12.202 5.944 -10.371 1.00 0.35 O ATOM 711 CB CYS A 46 10.295 6.011 -13.307 1.00 0.39 C ATOM 712 SG CYS A 46 10.826 4.895 -14.630 1.00 1.06 S ATOM 0 H CYS A 46 8.341 5.256 -12.093 1.00 0.33 H new ATOM 0 HA CYS A 46 11.106 4.435 -12.056 1.00 0.34 H new ATOM 0 HB2 CYS A 46 9.249 6.286 -13.446 1.00 0.39 H new ATOM 0 HB3 CYS A 46 10.874 6.934 -13.341 1.00 0.39 H new ATOM 0 HG CYS A 46 10.665 5.478 -15.781 1.00 1.06 H new ATOM 718 N ALA A 47 10.559 7.400 -10.691 1.00 0.35 N ATOM 719 CA ALA A 47 11.134 8.361 -9.699 1.00 0.37 C ATOM 720 C ALA A 47 10.906 7.856 -8.263 1.00 0.32 C ATOM 721 O ALA A 47 11.618 8.230 -7.350 1.00 0.33 O ATOM 722 CB ALA A 47 10.381 9.672 -9.930 1.00 0.44 C ATOM 0 H ALA A 47 9.691 7.704 -11.133 1.00 0.35 H new ATOM 0 HA ALA A 47 12.210 8.480 -9.824 1.00 0.37 H new ATOM 0 HB1 ALA A 47 10.748 10.429 -9.237 1.00 0.44 H new ATOM 0 HB2 ALA A 47 10.542 10.009 -10.954 1.00 0.44 H new ATOM 0 HB3 ALA A 47 9.315 9.514 -9.764 1.00 0.44 H new ATOM 728 N ARG A 48 9.927 7.000 -8.057 1.00 0.30 N ATOM 729 CA ARG A 48 9.666 6.466 -6.682 1.00 0.28 C ATOM 730 C ARG A 48 10.476 5.179 -6.446 1.00 0.25 C ATOM 731 O ARG A 48 10.601 4.712 -5.331 1.00 0.28 O ATOM 732 CB ARG A 48 8.160 6.178 -6.630 1.00 0.30 C ATOM 733 CG ARG A 48 7.371 7.476 -6.839 1.00 0.33 C ATOM 734 CD ARG A 48 7.443 8.344 -5.581 1.00 0.40 C ATOM 735 NE ARG A 48 7.691 9.726 -6.082 1.00 0.47 N ATOM 736 CZ ARG A 48 6.694 10.553 -6.245 1.00 0.58 C ATOM 737 NH1 ARG A 48 6.092 11.066 -5.203 1.00 0.72 N ATOM 738 NH2 ARG A 48 6.298 10.869 -7.450 1.00 0.79 N ATOM 0 H ARG A 48 9.300 6.651 -8.782 1.00 0.30 H new ATOM 0 HA ARG A 48 9.964 7.173 -5.908 1.00 0.28 H new ATOM 0 HB2 ARG A 48 7.893 5.453 -7.399 1.00 0.30 H new ATOM 0 HB3 ARG A 48 7.899 5.735 -5.669 1.00 0.30 H new ATOM 0 HG2 ARG A 48 7.775 8.023 -7.691 1.00 0.33 H new ATOM 0 HG3 ARG A 48 6.331 7.245 -7.072 1.00 0.33 H new ATOM 0 HD2 ARG A 48 6.516 8.291 -5.011 1.00 0.40 H new ATOM 0 HD3 ARG A 48 8.244 8.014 -4.919 1.00 0.40 H new ATOM 0 HE ARG A 48 8.642 10.026 -6.298 1.00 0.47 H new ATOM 0 HH11 ARG A 48 6.402 10.820 -4.263 1.00 0.72 H new ATOM 0 HH12 ARG A 48 5.313 11.712 -5.331 1.00 0.72 H new ATOM 0 HH21 ARG A 48 6.768 10.469 -8.262 1.00 0.79 H new ATOM 0 HH22 ARG A 48 5.519 11.515 -7.578 1.00 0.79 H new ATOM 752 N TYR A 49 11.044 4.618 -7.488 1.00 0.25 N ATOM 753 CA TYR A 49 11.870 3.384 -7.342 1.00 0.25 C ATOM 754 C TYR A 49 13.142 3.764 -6.614 1.00 0.25 C ATOM 755 O TYR A 49 13.489 3.213 -5.587 1.00 0.28 O ATOM 756 CB TYR A 49 12.227 2.962 -8.772 1.00 0.28 C ATOM 757 CG TYR A 49 11.514 1.684 -9.156 1.00 0.30 C ATOM 758 CD1 TYR A 49 11.604 0.555 -8.333 1.00 0.34 C ATOM 759 CD2 TYR A 49 10.779 1.624 -10.347 1.00 0.34 C ATOM 760 CE1 TYR A 49 10.958 -0.632 -8.700 1.00 0.39 C ATOM 761 CE2 TYR A 49 10.135 0.437 -10.715 1.00 0.39 C ATOM 762 CZ TYR A 49 10.223 -0.691 -9.890 1.00 0.40 C ATOM 763 OH TYR A 49 9.591 -1.863 -10.254 1.00 0.46 O ATOM 0 H TYR A 49 10.967 4.969 -8.443 1.00 0.25 H new ATOM 0 HA TYR A 49 11.357 2.591 -6.799 1.00 0.25 H new ATOM 0 HB2 TYR A 49 11.956 3.756 -9.467 1.00 0.28 H new ATOM 0 HB3 TYR A 49 13.305 2.820 -8.854 1.00 0.28 H new ATOM 0 HD1 TYR A 49 12.172 0.600 -7.415 1.00 0.34 H new ATOM 0 HD2 TYR A 49 10.709 2.495 -10.982 1.00 0.34 H new ATOM 0 HE1 TYR A 49 11.027 -1.503 -8.065 1.00 0.39 H new ATOM 0 HE2 TYR A 49 9.571 0.391 -11.635 1.00 0.39 H new ATOM 0 HH TYR A 49 9.125 -1.732 -11.106 1.00 0.46 H new ATOM 773 N ALA A 50 13.823 4.735 -7.158 1.00 0.24 N ATOM 774 CA ALA A 50 15.082 5.227 -6.542 1.00 0.25 C ATOM 775 C ALA A 50 14.788 5.849 -5.180 1.00 0.23 C ATOM 776 O ALA A 50 15.476 5.597 -4.209 1.00 0.26 O ATOM 777 CB ALA A 50 15.552 6.293 -7.507 1.00 0.29 C ATOM 0 H ALA A 50 13.553 5.214 -8.017 1.00 0.24 H new ATOM 0 HA ALA A 50 15.818 4.439 -6.381 1.00 0.25 H new ATOM 0 HB1 ALA A 50 16.484 6.726 -7.145 1.00 0.29 H new ATOM 0 HB2 ALA A 50 15.716 5.848 -8.489 1.00 0.29 H new ATOM 0 HB3 ALA A 50 14.795 7.073 -7.584 1.00 0.29 H new ATOM 783 N TRP A 51 13.758 6.656 -5.108 1.00 0.23 N ATOM 784 CA TRP A 51 13.388 7.297 -3.816 1.00 0.22 C ATOM 785 C TRP A 51 13.186 6.211 -2.760 1.00 0.20 C ATOM 786 O TRP A 51 13.837 6.210 -1.740 1.00 0.20 O ATOM 787 CB TRP A 51 12.082 8.043 -4.113 1.00 0.24 C ATOM 788 CG TRP A 51 11.214 8.105 -2.885 1.00 0.22 C ATOM 789 CD1 TRP A 51 11.491 8.806 -1.760 1.00 0.22 C ATOM 790 CD2 TRP A 51 9.938 7.443 -2.646 1.00 0.24 C ATOM 791 NE1 TRP A 51 10.465 8.613 -0.849 1.00 0.23 N ATOM 792 CE2 TRP A 51 9.481 7.782 -1.353 1.00 0.24 C ATOM 793 CE3 TRP A 51 9.142 6.589 -3.425 1.00 0.27 C ATOM 794 CZ2 TRP A 51 8.270 7.288 -0.854 1.00 0.27 C ATOM 795 CZ3 TRP A 51 7.929 6.093 -2.930 1.00 0.31 C ATOM 796 CH2 TRP A 51 7.494 6.442 -1.647 1.00 0.30 C ATOM 0 H TRP A 51 13.156 6.897 -5.896 1.00 0.23 H new ATOM 0 HA TRP A 51 14.150 7.975 -3.432 1.00 0.22 H new ATOM 0 HB2 TRP A 51 12.304 9.053 -4.459 1.00 0.24 H new ATOM 0 HB3 TRP A 51 11.546 7.541 -4.919 1.00 0.24 H new ATOM 0 HD1 TRP A 51 12.368 9.416 -1.599 1.00 0.22 H new ATOM 0 HE1 TRP A 51 10.439 9.033 0.080 1.00 0.23 H new ATOM 0 HE3 TRP A 51 9.468 6.311 -4.416 1.00 0.27 H new ATOM 0 HZ2 TRP A 51 7.939 7.560 0.137 1.00 0.27 H new ATOM 0 HZ3 TRP A 51 7.327 5.438 -3.542 1.00 0.31 H new ATOM 0 HH2 TRP A 51 6.558 6.057 -1.271 1.00 0.30 H new ATOM 807 N TYR A 52 12.301 5.279 -3.017 1.00 0.22 N ATOM 808 CA TYR A 52 12.066 4.180 -2.037 1.00 0.22 C ATOM 809 C TYR A 52 13.366 3.413 -1.781 1.00 0.23 C ATOM 810 O TYR A 52 13.633 2.983 -0.679 1.00 0.28 O ATOM 811 CB TYR A 52 11.031 3.261 -2.690 1.00 0.27 C ATOM 812 CG TYR A 52 10.770 2.092 -1.771 1.00 0.28 C ATOM 813 CD1 TYR A 52 9.880 2.235 -0.703 1.00 0.34 C ATOM 814 CD2 TYR A 52 11.432 0.874 -1.975 1.00 0.35 C ATOM 815 CE1 TYR A 52 9.644 1.162 0.160 1.00 0.37 C ATOM 816 CE2 TYR A 52 11.195 -0.201 -1.111 1.00 0.38 C ATOM 817 CZ TYR A 52 10.300 -0.058 -0.042 1.00 0.34 C ATOM 818 OH TYR A 52 10.060 -1.116 0.816 1.00 0.40 O ATOM 0 H TYR A 52 11.733 5.234 -3.863 1.00 0.22 H new ATOM 0 HA TYR A 52 11.720 4.562 -1.077 1.00 0.22 H new ATOM 0 HB2 TYR A 52 10.107 3.807 -2.878 1.00 0.27 H new ATOM 0 HB3 TYR A 52 11.395 2.908 -3.655 1.00 0.27 H new ATOM 0 HD1 TYR A 52 9.374 3.176 -0.545 1.00 0.34 H new ATOM 0 HD2 TYR A 52 12.124 0.765 -2.797 1.00 0.35 H new ATOM 0 HE1 TYR A 52 8.955 1.274 0.984 1.00 0.37 H new ATOM 0 HE2 TYR A 52 11.702 -1.142 -1.268 1.00 0.38 H new ATOM 0 HH TYR A 52 10.592 -1.890 0.538 1.00 0.40 H new ATOM 828 N CYS A 53 14.172 3.234 -2.796 1.00 0.24 N ATOM 829 CA CYS A 53 15.452 2.487 -2.623 1.00 0.29 C ATOM 830 C CYS A 53 16.365 3.182 -1.599 1.00 0.29 C ATOM 831 O CYS A 53 16.921 2.537 -0.730 1.00 0.34 O ATOM 832 CB CYS A 53 16.086 2.477 -4.017 1.00 0.33 C ATOM 833 SG CYS A 53 17.724 1.708 -3.939 1.00 0.45 S ATOM 0 H CYS A 53 13.997 3.575 -3.741 1.00 0.24 H new ATOM 0 HA CYS A 53 15.292 1.479 -2.239 1.00 0.29 H new ATOM 0 HB2 CYS A 53 15.450 1.930 -4.712 1.00 0.33 H new ATOM 0 HB3 CYS A 53 16.170 3.496 -4.396 1.00 0.33 H new ATOM 0 HG CYS A 53 18.257 1.700 -5.125 1.00 0.45 H new ATOM 839 N GLN A 54 16.537 4.479 -1.696 1.00 0.28 N ATOM 840 CA GLN A 54 17.435 5.184 -0.721 1.00 0.31 C ATOM 841 C GLN A 54 16.733 5.470 0.624 1.00 0.28 C ATOM 842 O GLN A 54 17.357 5.411 1.669 1.00 0.35 O ATOM 843 CB GLN A 54 17.867 6.484 -1.423 1.00 0.33 C ATOM 844 CG GLN A 54 16.661 7.406 -1.655 1.00 0.29 C ATOM 845 CD GLN A 54 16.822 8.690 -0.834 1.00 0.37 C ATOM 846 OE1 GLN A 54 16.534 9.768 -1.315 1.00 0.51 O ATOM 847 NE2 GLN A 54 17.271 8.625 0.393 1.00 0.39 N ATOM 0 H GLN A 54 16.101 5.076 -2.399 1.00 0.28 H new ATOM 0 HA GLN A 54 18.292 4.562 -0.461 1.00 0.31 H new ATOM 0 HB2 GLN A 54 18.613 6.999 -0.817 1.00 0.33 H new ATOM 0 HB3 GLN A 54 18.339 6.248 -2.377 1.00 0.33 H new ATOM 0 HG2 GLN A 54 16.576 7.649 -2.714 1.00 0.29 H new ATOM 0 HG3 GLN A 54 15.741 6.895 -1.371 1.00 0.29 H new ATOM 0 HE21 GLN A 54 17.514 7.722 0.800 1.00 0.39 H new ATOM 0 HE22 GLN A 54 17.378 9.478 0.943 1.00 0.39 H new ATOM 856 N GLN A 55 15.456 5.783 0.622 1.00 0.24 N ATOM 857 CA GLN A 55 14.764 6.074 1.923 1.00 0.24 C ATOM 858 C GLN A 55 14.554 4.788 2.737 1.00 0.27 C ATOM 859 O GLN A 55 14.713 4.793 3.942 1.00 0.32 O ATOM 860 CB GLN A 55 13.419 6.737 1.576 1.00 0.22 C ATOM 861 CG GLN A 55 12.617 5.870 0.604 1.00 0.22 C ATOM 862 CD GLN A 55 11.454 5.205 1.338 1.00 0.29 C ATOM 863 OE1 GLN A 55 11.602 4.752 2.455 1.00 0.43 O ATOM 864 NE2 GLN A 55 10.293 5.125 0.751 1.00 0.32 N ATOM 0 H GLN A 55 14.870 5.849 -0.210 1.00 0.24 H new ATOM 0 HA GLN A 55 15.370 6.735 2.542 1.00 0.24 H new ATOM 0 HB2 GLN A 55 12.842 6.897 2.487 1.00 0.22 H new ATOM 0 HB3 GLN A 55 13.596 7.718 1.134 1.00 0.22 H new ATOM 0 HG2 GLN A 55 12.239 6.481 -0.215 1.00 0.22 H new ATOM 0 HG3 GLN A 55 13.262 5.110 0.163 1.00 0.22 H new ATOM 0 HE21 GLN A 55 10.169 5.505 -0.187 1.00 0.32 H new ATOM 0 HE22 GLN A 55 9.509 4.682 1.230 1.00 0.32 H new