USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 378 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 Set 1.1: A 35 CYS SG : rot 113:sc= -0.845 USER MOD Set 1.2: A 36 HIS : no HE2:sc= -3.45! C(o=-8.6!,f=-10!) USER MOD Set 1.3: A 37 CYS SG : rot -4:sc= 1.13 USER MOD Set 1.4: A 42 HIS : no HD1:sc= -3.51 K(o=-8.6,f=-24!) USER MOD Set 1.5: A 61 CYS SG : rot 129:sc= 1.13 USER MOD Set 1.6: A 64 CYS SG : rot -68:sc= -3.02! USER MOD Set 2.1: A 18 CYS SG : rot 137:sc= 0.757 USER MOD Set 2.2: A 21 CYS SG : rot -70:sc= -0.297 USER MOD Set 2.3: A 45 HIS : no HE2:sc= -3.48 K(o=-3.9,f=-4.6!) USER MOD Set 2.4: A 48 CYS SG : rot 170:sc= -0.874 USER MOD Single : A 22 HIS : no HD1:sc= -0.971 X(o=-0.97,f=-1.1) USER MOD Single : A 23 CYS SG : rot 56:sc= 0.00089 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 32:sc= 0.475 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 GLN : amide:sc= -0.742 K(o=-0.74,f=-2.8!) USER MOD Single : A 51 GLN : amide:sc= -1.23 K(o=-1.2,f=-0.39) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot -45:sc= 0.505 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 CYS SG : rot 180:sc=0.000253 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 177 N ASP A 16 -9.726 -9.152 -6.959 1.00 0.00 N ATOM 178 CA ASP A 16 -8.594 -8.250 -6.779 1.00 0.00 C ATOM 179 C ASP A 16 -9.023 -6.797 -6.959 1.00 0.00 C ATOM 180 O ASP A 16 -9.293 -6.353 -8.075 1.00 0.00 O ATOM 181 CB ASP A 16 -7.480 -8.592 -7.769 1.00 0.00 C ATOM 182 CG ASP A 16 -6.781 -9.893 -7.427 1.00 0.00 C ATOM 183 OD1 ASP A 16 -7.387 -10.723 -6.718 1.00 0.00 O ATOM 184 OD2 ASP A 16 -5.628 -10.081 -7.869 1.00 0.00 O ATOM 0 HA ASP A 16 -8.218 -8.376 -5.764 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.899 -8.661 -8.773 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.749 -7.783 -7.783 1.00 0.00 H new ATOM 189 N ILE A 17 -9.085 -6.063 -5.853 1.00 0.00 N ATOM 190 CA ILE A 17 -9.482 -4.660 -5.889 1.00 0.00 C ATOM 191 C ILE A 17 -8.662 -3.832 -4.905 1.00 0.00 C ATOM 192 O ILE A 17 -8.061 -4.369 -3.974 1.00 0.00 O ATOM 193 CB ILE A 17 -10.978 -4.490 -5.565 1.00 0.00 C ATOM 194 CG1 ILE A 17 -11.335 -5.251 -4.287 1.00 0.00 C ATOM 195 CG2 ILE A 17 -11.830 -4.970 -6.730 1.00 0.00 C ATOM 196 CD1 ILE A 17 -11.206 -4.418 -3.031 1.00 0.00 C ATOM 0 H ILE A 17 -8.866 -6.416 -4.921 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.296 -4.305 -6.903 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.182 -3.431 -5.404 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -12.358 -5.618 -4.366 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.689 -6.125 -4.202 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -12.885 -4.843 -6.486 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -11.591 -4.387 -7.620 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.626 -6.024 -6.920 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -11.475 -5.022 -2.165 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -10.177 -4.073 -2.928 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -11.873 -3.558 -3.095 1.00 0.00 H new ATOM 208 N CYS A 18 -8.644 -2.520 -5.116 1.00 0.00 N ATOM 209 CA CYS A 18 -7.900 -1.616 -4.248 1.00 0.00 C ATOM 210 C CYS A 18 -8.056 -2.016 -2.784 1.00 0.00 C ATOM 211 O CYS A 18 -8.971 -2.759 -2.427 1.00 0.00 O ATOM 212 CB CYS A 18 -8.377 -0.176 -4.449 1.00 0.00 C ATOM 213 SG CYS A 18 -7.248 1.082 -3.770 1.00 0.00 S ATOM 0 H CYS A 18 -9.137 -2.059 -5.881 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.845 -1.683 -4.514 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.508 0.007 -5.516 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.356 -0.060 -3.983 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.127 2.060 -4.618 1.00 0.00 H new ATOM 218 N ARG A 19 -7.158 -1.518 -1.941 1.00 0.00 N ATOM 219 CA ARG A 19 -7.195 -1.823 -0.516 1.00 0.00 C ATOM 220 C ARG A 19 -7.407 -0.556 0.307 1.00 0.00 C ATOM 221 O ARG A 19 -7.930 -0.607 1.421 1.00 0.00 O ATOM 222 CB ARG A 19 -5.899 -2.512 -0.086 1.00 0.00 C ATOM 223 CG ARG A 19 -4.734 -1.554 0.104 1.00 0.00 C ATOM 224 CD ARG A 19 -3.565 -2.229 0.804 1.00 0.00 C ATOM 225 NE ARG A 19 -2.734 -1.272 1.529 1.00 0.00 N ATOM 226 CZ ARG A 19 -2.003 -1.590 2.592 1.00 0.00 C ATOM 227 NH1 ARG A 19 -2.001 -2.834 3.050 1.00 0.00 N ATOM 228 NH2 ARG A 19 -1.273 -0.663 3.198 1.00 0.00 N ATOM 0 H ARG A 19 -6.395 -0.901 -2.220 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.033 -2.496 -0.337 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.074 -3.047 0.847 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.628 -3.257 -0.834 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.410 -1.177 -0.866 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.061 -0.693 0.688 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.943 -2.980 1.498 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.956 -2.753 0.068 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.714 -0.306 1.201 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.561 -3.549 2.586 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.439 -3.076 3.866 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.272 0.295 2.848 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.712 -0.908 4.014 1.00 0.00 H new ATOM 242 N ILE A 20 -6.998 0.579 -0.249 1.00 0.00 N ATOM 243 CA ILE A 20 -7.144 1.859 0.433 1.00 0.00 C ATOM 244 C ILE A 20 -8.564 2.397 0.296 1.00 0.00 C ATOM 245 O ILE A 20 -9.112 2.982 1.231 1.00 0.00 O ATOM 246 CB ILE A 20 -6.156 2.906 -0.116 1.00 0.00 C ATOM 247 CG1 ILE A 20 -4.715 2.437 0.092 1.00 0.00 C ATOM 248 CG2 ILE A 20 -6.384 4.252 0.554 1.00 0.00 C ATOM 249 CD1 ILE A 20 -3.695 3.269 -0.653 1.00 0.00 C ATOM 0 H ILE A 20 -6.563 0.639 -1.170 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.925 1.681 1.486 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.329 3.022 -1.186 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.484 2.461 1.157 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.629 1.399 -0.229 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.678 4.981 0.156 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.402 4.588 0.358 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.235 4.153 1.629 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.696 2.879 -0.459 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.901 3.225 -1.723 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.753 4.304 -0.315 1.00 0.00 H new ATOM 261 N CYS A 21 -9.158 2.193 -0.876 1.00 0.00 N ATOM 262 CA CYS A 21 -10.516 2.655 -1.136 1.00 0.00 C ATOM 263 C CYS A 21 -11.458 1.475 -1.362 1.00 0.00 C ATOM 264 O CYS A 21 -12.667 1.585 -1.160 1.00 0.00 O ATOM 265 CB CYS A 21 -10.537 3.579 -2.355 1.00 0.00 C ATOM 266 SG CYS A 21 -10.383 2.712 -3.949 1.00 0.00 S ATOM 0 H CYS A 21 -8.719 1.711 -1.660 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.859 3.209 -0.262 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.467 4.147 -2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.724 4.299 -2.265 1.00 0.00 H new ATOM 0 HG CYS A 21 -9.180 2.234 -4.069 1.00 0.00 H new ATOM 271 N HIS A 22 -10.894 0.347 -1.783 1.00 0.00 N ATOM 272 CA HIS A 22 -11.683 -0.853 -2.036 1.00 0.00 C ATOM 273 C HIS A 22 -12.665 -0.627 -3.182 1.00 0.00 C ATOM 274 O HIS A 22 -13.870 -0.830 -3.029 1.00 0.00 O ATOM 275 CB HIS A 22 -12.441 -1.266 -0.774 1.00 0.00 C ATOM 276 CG HIS A 22 -11.545 -1.632 0.370 1.00 0.00 C ATOM 277 ND1 HIS A 22 -11.675 -1.089 1.631 1.00 0.00 N ATOM 278 CD2 HIS A 22 -10.503 -2.493 0.438 1.00 0.00 C ATOM 279 CE1 HIS A 22 -10.751 -1.599 2.425 1.00 0.00 C ATOM 280 NE2 HIS A 22 -10.027 -2.454 1.726 1.00 0.00 N ATOM 0 H HIS A 22 -9.895 0.239 -1.956 1.00 0.00 H new ATOM 0 HA HIS A 22 -11.000 -1.654 -2.319 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.092 -0.448 -0.467 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -13.084 -2.115 -1.007 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.118 -3.098 -0.370 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.611 -1.358 3.468 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.242 -2.997 2.084 1.00 0.00 H new ATOM 288 N CYS A 23 -12.142 -0.205 -4.328 1.00 0.00 N ATOM 289 CA CYS A 23 -12.972 0.050 -5.499 1.00 0.00 C ATOM 290 C CYS A 23 -12.366 -0.587 -6.745 1.00 0.00 C ATOM 291 O CYS A 23 -11.164 -0.844 -6.799 1.00 0.00 O ATOM 292 CB CYS A 23 -13.141 1.555 -5.712 1.00 0.00 C ATOM 293 SG CYS A 23 -14.143 2.371 -4.447 1.00 0.00 S ATOM 0 H CYS A 23 -11.147 -0.032 -4.471 1.00 0.00 H new ATOM 0 HA CYS A 23 -13.950 -0.397 -5.324 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.156 2.021 -5.736 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.598 1.724 -6.687 1.00 0.00 H new ATOM 0 HG CYS A 23 -13.639 2.131 -3.273 1.00 0.00 H new ATOM 299 N GLU A 24 -13.206 -0.839 -7.743 1.00 0.00 N ATOM 300 CA GLU A 24 -12.752 -1.449 -8.988 1.00 0.00 C ATOM 301 C GLU A 24 -11.578 -0.673 -9.577 1.00 0.00 C ATOM 302 O GLU A 24 -11.489 0.545 -9.431 1.00 0.00 O ATOM 303 CB GLU A 24 -13.898 -1.508 -10.000 1.00 0.00 C ATOM 304 CG GLU A 24 -14.702 -2.796 -9.936 1.00 0.00 C ATOM 305 CD GLU A 24 -15.776 -2.868 -11.003 1.00 0.00 C ATOM 306 OE1 GLU A 24 -15.474 -3.343 -12.117 1.00 0.00 O ATOM 307 OE2 GLU A 24 -16.919 -2.448 -10.724 1.00 0.00 O ATOM 0 H GLU A 24 -14.204 -0.631 -7.715 1.00 0.00 H new ATOM 0 HA GLU A 24 -12.420 -2.463 -8.766 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -14.566 -0.664 -9.829 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.491 -1.394 -11.004 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -14.028 -3.646 -10.046 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -15.165 -2.882 -8.953 1.00 0.00 H new ATOM 314 N GLY A 25 -10.677 -1.389 -10.243 1.00 0.00 N ATOM 315 CA GLY A 25 -9.520 -0.752 -10.844 1.00 0.00 C ATOM 316 C GLY A 25 -9.890 0.136 -12.015 1.00 0.00 C ATOM 317 O GLY A 25 -10.592 -0.293 -12.931 1.00 0.00 O ATOM 0 H GLY A 25 -10.728 -2.399 -10.377 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.004 -0.158 -10.090 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.821 -1.518 -11.180 1.00 0.00 H new ATOM 321 N ASP A 26 -9.418 1.377 -11.986 1.00 0.00 N ATOM 322 CA ASP A 26 -9.704 2.329 -13.054 1.00 0.00 C ATOM 323 C ASP A 26 -8.646 2.250 -14.150 1.00 0.00 C ATOM 324 O ASP A 26 -7.560 1.709 -13.940 1.00 0.00 O ATOM 325 CB ASP A 26 -9.770 3.751 -12.494 1.00 0.00 C ATOM 326 CG ASP A 26 -10.822 3.899 -11.413 1.00 0.00 C ATOM 327 OD1 ASP A 26 -11.762 3.077 -11.383 1.00 0.00 O ATOM 328 OD2 ASP A 26 -10.706 4.837 -10.597 1.00 0.00 O ATOM 0 H ASP A 26 -8.836 1.748 -11.235 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.670 2.072 -13.487 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -8.796 4.024 -12.089 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -9.985 4.448 -13.304 1.00 0.00 H new ATOM 333 N ASP A 27 -8.971 2.791 -15.319 1.00 0.00 N ATOM 334 CA ASP A 27 -8.049 2.781 -16.449 1.00 0.00 C ATOM 335 C ASP A 27 -6.756 3.512 -16.101 1.00 0.00 C ATOM 336 O ASP A 27 -5.662 3.034 -16.401 1.00 0.00 O ATOM 337 CB ASP A 27 -8.701 3.426 -17.672 1.00 0.00 C ATOM 338 CG ASP A 27 -7.777 3.455 -18.874 1.00 0.00 C ATOM 339 OD1 ASP A 27 -7.120 2.427 -19.141 1.00 0.00 O ATOM 340 OD2 ASP A 27 -7.711 4.505 -19.547 1.00 0.00 O ATOM 0 H ASP A 27 -9.866 3.242 -15.509 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.808 1.744 -16.681 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -9.608 2.878 -17.928 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.003 4.444 -17.425 1.00 0.00 H new ATOM 345 N GLU A 28 -6.890 4.673 -15.468 1.00 0.00 N ATOM 346 CA GLU A 28 -5.732 5.471 -15.082 1.00 0.00 C ATOM 347 C GLU A 28 -5.244 5.083 -13.689 1.00 0.00 C ATOM 348 O GLU A 28 -4.067 5.239 -13.366 1.00 0.00 O ATOM 349 CB GLU A 28 -6.076 6.961 -15.117 1.00 0.00 C ATOM 350 CG GLU A 28 -5.848 7.606 -16.474 1.00 0.00 C ATOM 351 CD GLU A 28 -6.546 8.946 -16.607 1.00 0.00 C ATOM 352 OE1 GLU A 28 -7.783 8.990 -16.439 1.00 0.00 O ATOM 353 OE2 GLU A 28 -5.856 9.951 -16.880 1.00 0.00 O ATOM 0 H GLU A 28 -7.789 5.082 -15.212 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.933 5.274 -15.797 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.120 7.091 -14.833 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.476 7.482 -14.371 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.778 7.740 -16.633 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.205 6.935 -17.256 1.00 0.00 H new ATOM 360 N SER A 29 -6.159 4.577 -12.868 1.00 0.00 N ATOM 361 CA SER A 29 -5.824 4.170 -11.508 1.00 0.00 C ATOM 362 C SER A 29 -6.112 2.687 -11.298 1.00 0.00 C ATOM 363 O SER A 29 -6.821 2.291 -10.372 1.00 0.00 O ATOM 364 CB SER A 29 -6.613 5.003 -10.496 1.00 0.00 C ATOM 365 OG SER A 29 -6.099 6.321 -10.410 1.00 0.00 O ATOM 0 H SER A 29 -7.138 4.439 -13.121 1.00 0.00 H new ATOM 0 HA SER A 29 -4.758 4.340 -11.356 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.663 5.037 -10.788 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.570 4.528 -9.516 1.00 0.00 H new ATOM 0 HG SER A 29 -6.621 6.834 -9.758 1.00 0.00 H new ATOM 371 N PRO A 30 -5.550 1.845 -12.178 1.00 0.00 N ATOM 372 CA PRO A 30 -5.731 0.392 -12.110 1.00 0.00 C ATOM 373 C PRO A 30 -5.016 -0.226 -10.913 1.00 0.00 C ATOM 374 O PRO A 30 -4.338 0.469 -10.156 1.00 0.00 O ATOM 375 CB PRO A 30 -5.110 -0.104 -13.419 1.00 0.00 C ATOM 376 CG PRO A 30 -4.118 0.944 -13.788 1.00 0.00 C ATOM 377 CD PRO A 30 -4.693 2.247 -13.306 1.00 0.00 C ATOM 0 HA PRO A 30 -6.779 0.117 -11.988 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -4.631 -1.074 -13.287 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.866 -0.225 -14.195 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.152 0.748 -13.323 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.955 0.964 -14.865 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -3.912 2.939 -12.991 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -5.265 2.747 -14.087 1.00 0.00 H new ATOM 385 N LEU A 31 -5.173 -1.535 -10.748 1.00 0.00 N ATOM 386 CA LEU A 31 -4.542 -2.248 -9.643 1.00 0.00 C ATOM 387 C LEU A 31 -3.120 -2.664 -10.004 1.00 0.00 C ATOM 388 O LEU A 31 -2.914 -3.612 -10.762 1.00 0.00 O ATOM 389 CB LEU A 31 -5.366 -3.480 -9.268 1.00 0.00 C ATOM 390 CG LEU A 31 -6.853 -3.238 -9.002 1.00 0.00 C ATOM 391 CD1 LEU A 31 -7.589 -4.560 -8.846 1.00 0.00 C ATOM 392 CD2 LEU A 31 -7.039 -2.372 -7.764 1.00 0.00 C ATOM 0 H LEU A 31 -5.732 -2.124 -11.365 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.497 -1.574 -8.787 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.275 -4.211 -10.071 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.926 -3.929 -8.377 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.275 -2.710 -9.857 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.645 -4.368 -8.657 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.484 -5.145 -9.760 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.166 -5.115 -8.009 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.103 -2.210 -7.590 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.602 -2.873 -6.900 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.546 -1.412 -7.914 1.00 0.00 H new ATOM 404 N ILE A 32 -2.142 -1.949 -9.456 1.00 0.00 N ATOM 405 CA ILE A 32 -0.740 -2.247 -9.719 1.00 0.00 C ATOM 406 C ILE A 32 0.006 -2.563 -8.427 1.00 0.00 C ATOM 407 O ILE A 32 -0.368 -2.096 -7.350 1.00 0.00 O ATOM 408 CB ILE A 32 -0.039 -1.074 -10.429 1.00 0.00 C ATOM 409 CG1 ILE A 32 -0.255 0.225 -9.650 1.00 0.00 C ATOM 410 CG2 ILE A 32 -0.553 -0.935 -11.855 1.00 0.00 C ATOM 411 CD1 ILE A 32 0.787 1.283 -9.939 1.00 0.00 C ATOM 0 H ILE A 32 -2.295 -1.160 -8.828 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.720 -3.120 -10.371 1.00 0.00 H new ATOM 0 HB ILE A 32 1.031 -1.279 -10.467 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.241 0.623 -9.889 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.251 0.004 -8.583 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.048 -0.102 -12.344 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.352 -1.854 -12.405 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.627 -0.749 -11.838 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.571 2.176 -9.352 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.774 0.904 -9.673 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.768 1.532 -11.000 1.00 0.00 H new ATOM 423 N THR A 33 1.066 -3.358 -8.541 1.00 0.00 N ATOM 424 CA THR A 33 1.865 -3.736 -7.383 1.00 0.00 C ATOM 425 C THR A 33 2.839 -2.627 -7.000 1.00 0.00 C ATOM 426 O THR A 33 3.774 -2.309 -7.735 1.00 0.00 O ATOM 427 CB THR A 33 2.658 -5.030 -7.646 1.00 0.00 C ATOM 428 OG1 THR A 33 3.487 -4.871 -8.802 1.00 0.00 O ATOM 429 CG2 THR A 33 1.717 -6.209 -7.848 1.00 0.00 C ATOM 0 H THR A 33 1.390 -3.752 -9.424 1.00 0.00 H new ATOM 0 HA THR A 33 1.169 -3.905 -6.561 1.00 0.00 H new ATOM 0 HB THR A 33 3.284 -5.229 -6.776 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.773 -3.936 -8.873 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.299 -7.112 -8.032 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.108 -6.346 -6.954 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.069 -6.015 -8.702 1.00 0.00 H new ATOM 437 N PRO A 34 2.616 -2.022 -5.824 1.00 0.00 N ATOM 438 CA PRO A 34 3.464 -0.939 -5.317 1.00 0.00 C ATOM 439 C PRO A 34 4.850 -1.429 -4.914 1.00 0.00 C ATOM 440 O PRO A 34 5.840 -0.710 -5.056 1.00 0.00 O ATOM 441 CB PRO A 34 2.698 -0.433 -4.092 1.00 0.00 C ATOM 442 CG PRO A 34 1.882 -1.597 -3.647 1.00 0.00 C ATOM 443 CD PRO A 34 1.519 -2.350 -4.898 1.00 0.00 C ATOM 0 HA PRO A 34 3.642 -0.173 -6.072 1.00 0.00 H new ATOM 0 HB2 PRO A 34 3.379 -0.104 -3.307 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.067 0.419 -4.344 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.445 -2.229 -2.961 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.989 -1.267 -3.117 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.454 -3.423 -4.717 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.553 -2.034 -5.291 1.00 0.00 H new ATOM 451 N CYS A 35 4.916 -2.658 -4.412 1.00 0.00 N ATOM 452 CA CYS A 35 6.181 -3.245 -3.988 1.00 0.00 C ATOM 453 C CYS A 35 6.114 -4.769 -4.026 1.00 0.00 C ATOM 454 O CYS A 35 5.115 -5.346 -4.457 1.00 0.00 O ATOM 455 CB CYS A 35 6.538 -2.774 -2.577 1.00 0.00 C ATOM 456 SG CYS A 35 5.431 -3.410 -1.278 1.00 0.00 S ATOM 0 H CYS A 35 4.107 -3.267 -4.289 1.00 0.00 H new ATOM 0 HA CYS A 35 6.956 -2.916 -4.681 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.559 -3.080 -2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.519 -1.684 -2.554 1.00 0.00 H new ATOM 0 HG CYS A 35 6.087 -4.231 -0.513 1.00 0.00 H new ATOM 461 N HIS A 36 7.183 -5.414 -3.571 1.00 0.00 N ATOM 462 CA HIS A 36 7.246 -6.872 -3.552 1.00 0.00 C ATOM 463 C HIS A 36 6.121 -7.452 -2.701 1.00 0.00 C ATOM 464 O HIS A 36 5.427 -8.379 -3.119 1.00 0.00 O ATOM 465 CB HIS A 36 8.600 -7.338 -3.017 1.00 0.00 C ATOM 466 CG HIS A 36 8.635 -7.487 -1.527 1.00 0.00 C ATOM 467 ND1 HIS A 36 8.623 -8.711 -0.892 1.00 0.00 N ATOM 468 CD2 HIS A 36 8.686 -6.556 -0.545 1.00 0.00 C ATOM 469 CE1 HIS A 36 8.662 -8.526 0.416 1.00 0.00 C ATOM 470 NE2 HIS A 36 8.701 -7.227 0.653 1.00 0.00 N ATOM 0 H HIS A 36 8.017 -4.951 -3.211 1.00 0.00 H new ATOM 0 HA HIS A 36 7.126 -7.231 -4.574 1.00 0.00 H new ATOM 0 HB2 HIS A 36 8.853 -8.294 -3.476 1.00 0.00 H new ATOM 0 HB3 HIS A 36 9.367 -6.625 -3.321 1.00 0.00 H new ATOM 0 HD1 HIS A 36 8.589 -9.617 -1.359 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.710 -5.485 -0.679 1.00 0.00 H new ATOM 0 HE1 HIS A 36 8.662 -9.305 1.164 1.00 0.00 H new ATOM 478 N CYS A 37 5.947 -6.902 -1.504 1.00 0.00 N ATOM 479 CA CYS A 37 4.908 -7.365 -0.592 1.00 0.00 C ATOM 480 C CYS A 37 3.683 -7.849 -1.364 1.00 0.00 C ATOM 481 O CYS A 37 2.910 -7.048 -1.891 1.00 0.00 O ATOM 482 CB CYS A 37 4.508 -6.245 0.370 1.00 0.00 C ATOM 483 SG CYS A 37 5.852 -5.695 1.470 1.00 0.00 S ATOM 0 H CYS A 37 6.513 -6.134 -1.143 1.00 0.00 H new ATOM 0 HA CYS A 37 5.309 -8.201 -0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.155 -5.392 -0.209 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.671 -6.585 0.979 1.00 0.00 H new ATOM 0 HG CYS A 37 6.904 -6.433 1.272 1.00 0.00 H new ATOM 520 N LEU A 41 -4.642 -7.734 -0.638 1.00 0.00 N ATOM 521 CA LEU A 41 -5.218 -6.681 -1.467 1.00 0.00 C ATOM 522 C LEU A 41 -4.181 -5.608 -1.782 1.00 0.00 C ATOM 523 O LEU A 41 -4.520 -4.519 -2.248 1.00 0.00 O ATOM 524 CB LEU A 41 -6.421 -6.052 -0.763 1.00 0.00 C ATOM 525 CG LEU A 41 -7.601 -6.985 -0.488 1.00 0.00 C ATOM 526 CD1 LEU A 41 -8.153 -7.546 -1.789 1.00 0.00 C ATOM 527 CD2 LEU A 41 -7.184 -8.111 0.446 1.00 0.00 C ATOM 0 HA LEU A 41 -5.547 -7.129 -2.405 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.084 -5.635 0.186 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.776 -5.218 -1.369 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.389 -6.409 -0.002 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.992 -8.208 -1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -8.491 -6.727 -2.424 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.372 -8.106 -2.304 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -8.036 -8.765 0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.379 -8.685 -0.013 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.838 -7.691 1.390 1.00 0.00 H new ATOM 539 N HIS A 42 -2.914 -5.923 -1.528 1.00 0.00 N ATOM 540 CA HIS A 42 -1.827 -4.986 -1.788 1.00 0.00 C ATOM 541 C HIS A 42 -2.100 -4.172 -3.049 1.00 0.00 C ATOM 542 O HIS A 42 -1.767 -2.989 -3.121 1.00 0.00 O ATOM 543 CB HIS A 42 -0.502 -5.737 -1.929 1.00 0.00 C ATOM 544 CG HIS A 42 0.686 -4.945 -1.476 1.00 0.00 C ATOM 545 ND1 HIS A 42 0.818 -4.451 -0.195 1.00 0.00 N ATOM 546 CD2 HIS A 42 1.801 -4.564 -2.141 1.00 0.00 C ATOM 547 CE1 HIS A 42 1.962 -3.798 -0.093 1.00 0.00 C ATOM 548 NE2 HIS A 42 2.578 -3.853 -1.260 1.00 0.00 N ATOM 0 H HIS A 42 -2.616 -6.819 -1.143 1.00 0.00 H new ATOM 0 HA HIS A 42 -1.761 -4.301 -0.943 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -0.554 -6.661 -1.352 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -0.363 -6.020 -2.972 1.00 0.00 H new ATOM 0 HD2 HIS A 42 2.036 -4.779 -3.173 1.00 0.00 H new ATOM 0 HE1 HIS A 42 2.331 -3.304 0.794 1.00 0.00 H new ATOM 0 HE2 HIS A 42 3.484 -3.435 -1.472 1.00 0.00 H new ATOM 556 N PHE A 43 -2.708 -4.814 -4.042 1.00 0.00 N ATOM 557 CA PHE A 43 -3.024 -4.150 -5.301 1.00 0.00 C ATOM 558 C PHE A 43 -3.795 -2.856 -5.055 1.00 0.00 C ATOM 559 O PHE A 43 -5.022 -2.860 -4.961 1.00 0.00 O ATOM 560 CB PHE A 43 -3.841 -5.080 -6.201 1.00 0.00 C ATOM 561 CG PHE A 43 -3.563 -6.537 -5.967 1.00 0.00 C ATOM 562 CD1 PHE A 43 -2.283 -7.045 -6.121 1.00 0.00 C ATOM 563 CD2 PHE A 43 -4.581 -7.399 -5.592 1.00 0.00 C ATOM 564 CE1 PHE A 43 -2.025 -8.386 -5.907 1.00 0.00 C ATOM 565 CE2 PHE A 43 -4.328 -8.741 -5.376 1.00 0.00 C ATOM 566 CZ PHE A 43 -3.048 -9.234 -5.533 1.00 0.00 C ATOM 0 H PHE A 43 -2.991 -5.793 -3.999 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.086 -3.904 -5.799 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -4.902 -4.890 -6.038 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.630 -4.841 -7.243 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.478 -6.386 -6.411 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.584 -7.018 -5.467 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.023 -8.770 -6.032 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.130 -9.403 -5.085 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.847 -10.282 -5.363 1.00 0.00 H new ATOM 576 N VAL A 44 -3.065 -1.750 -4.950 1.00 0.00 N ATOM 577 CA VAL A 44 -3.678 -0.449 -4.716 1.00 0.00 C ATOM 578 C VAL A 44 -3.775 0.354 -6.008 1.00 0.00 C ATOM 579 O VAL A 44 -3.242 -0.048 -7.043 1.00 0.00 O ATOM 580 CB VAL A 44 -2.885 0.366 -3.676 1.00 0.00 C ATOM 581 CG1 VAL A 44 -2.616 -0.470 -2.435 1.00 0.00 C ATOM 582 CG2 VAL A 44 -1.585 0.876 -4.279 1.00 0.00 C ATOM 0 H VAL A 44 -2.048 -1.730 -5.023 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.681 -0.636 -4.332 1.00 0.00 H new ATOM 0 HB VAL A 44 -3.484 1.227 -3.381 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.055 0.122 -1.712 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.563 -0.781 -1.993 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.037 -1.352 -2.709 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.037 1.449 -3.531 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.978 0.031 -4.604 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.806 1.514 -5.135 1.00 0.00 H new ATOM 592 N HIS A 45 -4.458 1.493 -5.941 1.00 0.00 N ATOM 593 CA HIS A 45 -4.624 2.354 -7.107 1.00 0.00 C ATOM 594 C HIS A 45 -3.448 3.317 -7.242 1.00 0.00 C ATOM 595 O HIS A 45 -3.036 3.947 -6.269 1.00 0.00 O ATOM 596 CB HIS A 45 -5.932 3.139 -7.005 1.00 0.00 C ATOM 597 CG HIS A 45 -7.149 2.315 -7.297 1.00 0.00 C ATOM 598 ND1 HIS A 45 -8.425 2.712 -6.958 1.00 0.00 N ATOM 599 CD2 HIS A 45 -7.279 1.111 -7.900 1.00 0.00 C ATOM 600 CE1 HIS A 45 -9.287 1.786 -7.339 1.00 0.00 C ATOM 601 NE2 HIS A 45 -8.617 0.804 -7.914 1.00 0.00 N ATOM 0 H HIS A 45 -4.905 1.841 -5.093 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.657 1.721 -7.994 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -6.018 3.557 -6.002 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -5.897 3.979 -7.698 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -8.666 3.584 -6.487 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -6.479 0.504 -8.297 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.358 1.825 -7.203 1.00 0.00 H new ATOM 609 N GLN A 46 -2.915 3.425 -8.455 1.00 0.00 N ATOM 610 CA GLN A 46 -1.786 4.310 -8.716 1.00 0.00 C ATOM 611 C GLN A 46 -1.977 5.655 -8.021 1.00 0.00 C ATOM 612 O GLN A 46 -1.028 6.229 -7.487 1.00 0.00 O ATOM 613 CB GLN A 46 -1.613 4.520 -10.221 1.00 0.00 C ATOM 614 CG GLN A 46 -0.503 5.497 -10.575 1.00 0.00 C ATOM 615 CD GLN A 46 -0.333 5.669 -12.072 1.00 0.00 C ATOM 616 OE1 GLN A 46 -0.457 6.774 -12.600 1.00 0.00 O ATOM 617 NE2 GLN A 46 -0.046 4.573 -12.765 1.00 0.00 N ATOM 0 H GLN A 46 -3.246 2.911 -9.271 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.888 3.840 -8.317 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.404 3.559 -10.692 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.552 4.883 -10.639 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -0.719 6.466 -10.124 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.435 5.147 -10.144 1.00 0.00 H new ATOM 0 HE21 GLN A 46 0.048 3.677 -12.287 1.00 0.00 H new ATOM 0 HE22 GLN A 46 0.081 4.627 -13.776 1.00 0.00 H new ATOM 626 N ALA A 47 -3.209 6.152 -8.033 1.00 0.00 N ATOM 627 CA ALA A 47 -3.524 7.428 -7.403 1.00 0.00 C ATOM 628 C ALA A 47 -3.569 7.294 -5.885 1.00 0.00 C ATOM 629 O ALA A 47 -2.775 7.910 -5.173 1.00 0.00 O ATOM 630 CB ALA A 47 -4.849 7.962 -7.928 1.00 0.00 C ATOM 0 H ALA A 47 -4.006 5.690 -8.472 1.00 0.00 H new ATOM 0 HA ALA A 47 -2.734 8.135 -7.655 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.072 8.915 -7.449 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.782 8.104 -9.007 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.643 7.249 -7.705 1.00 0.00 H new ATOM 636 N CYS A 48 -4.504 6.487 -5.394 1.00 0.00 N ATOM 637 CA CYS A 48 -4.654 6.273 -3.960 1.00 0.00 C ATOM 638 C CYS A 48 -3.292 6.207 -3.274 1.00 0.00 C ATOM 639 O CYS A 48 -3.072 6.843 -2.243 1.00 0.00 O ATOM 640 CB CYS A 48 -5.434 4.984 -3.694 1.00 0.00 C ATOM 641 SG CYS A 48 -7.197 5.075 -4.145 1.00 0.00 S ATOM 0 H CYS A 48 -5.169 5.970 -5.969 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.208 7.117 -3.548 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.969 4.170 -4.250 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.353 4.735 -2.636 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.722 3.887 -4.087 1.00 0.00 H new ATOM 646 N LEU A 49 -2.381 5.433 -3.854 1.00 0.00 N ATOM 647 CA LEU A 49 -1.040 5.283 -3.300 1.00 0.00 C ATOM 648 C LEU A 49 -0.474 6.633 -2.871 1.00 0.00 C ATOM 649 O LEU A 49 0.102 6.759 -1.791 1.00 0.00 O ATOM 650 CB LEU A 49 -0.112 4.632 -4.327 1.00 0.00 C ATOM 651 CG LEU A 49 1.369 4.573 -3.952 1.00 0.00 C ATOM 652 CD1 LEU A 49 1.563 3.785 -2.666 1.00 0.00 C ATOM 653 CD2 LEU A 49 2.181 3.959 -5.083 1.00 0.00 C ATOM 0 H LEU A 49 -2.547 4.900 -4.708 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.107 4.641 -2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.461 3.615 -4.509 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -0.207 5.175 -5.268 1.00 0.00 H new ATOM 0 HG LEU A 49 1.723 5.591 -3.787 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.623 3.754 -2.415 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.013 4.267 -1.858 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.192 2.769 -2.802 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.233 3.925 -4.799 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.825 2.948 -5.279 1.00 0.00 H new ATOM 0 HD23 LEU A 49 2.068 4.564 -5.982 1.00 0.00 H new ATOM 665 N GLN A 50 -0.645 7.638 -3.724 1.00 0.00 N ATOM 666 CA GLN A 50 -0.152 8.979 -3.431 1.00 0.00 C ATOM 667 C GLN A 50 -0.674 9.469 -2.085 1.00 0.00 C ATOM 668 O GLN A 50 0.101 9.867 -1.216 1.00 0.00 O ATOM 669 CB GLN A 50 -0.568 9.950 -4.537 1.00 0.00 C ATOM 670 CG GLN A 50 -0.110 9.527 -5.923 1.00 0.00 C ATOM 671 CD GLN A 50 -1.030 10.025 -7.020 1.00 0.00 C ATOM 672 OE1 GLN A 50 -2.035 10.683 -6.751 1.00 0.00 O ATOM 673 NE2 GLN A 50 -0.690 9.713 -8.265 1.00 0.00 N ATOM 0 H GLN A 50 -1.120 7.549 -4.622 1.00 0.00 H new ATOM 0 HA GLN A 50 0.936 8.937 -3.384 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.654 10.045 -4.536 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.161 10.937 -4.315 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.897 9.905 -6.100 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -0.055 8.439 -5.967 1.00 0.00 H new ATOM 0 HE21 GLN A 50 0.152 9.165 -8.442 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.271 10.021 -9.045 1.00 0.00 H new ATOM 682 N GLN A 51 -1.993 9.438 -1.920 1.00 0.00 N ATOM 683 CA GLN A 51 -2.618 9.880 -0.679 1.00 0.00 C ATOM 684 C GLN A 51 -1.962 9.217 0.528 1.00 0.00 C ATOM 685 O GLN A 51 -1.714 9.864 1.545 1.00 0.00 O ATOM 686 CB GLN A 51 -4.115 9.567 -0.697 1.00 0.00 C ATOM 687 CG GLN A 51 -4.950 10.626 -1.399 1.00 0.00 C ATOM 688 CD GLN A 51 -4.419 10.969 -2.776 1.00 0.00 C ATOM 689 OE1 GLN A 51 -3.984 12.095 -3.024 1.00 0.00 O ATOM 690 NE2 GLN A 51 -4.452 9.999 -3.683 1.00 0.00 N ATOM 0 H GLN A 51 -2.649 9.112 -2.630 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.481 10.958 -0.597 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.271 8.607 -1.190 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.468 9.459 0.329 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -5.978 10.273 -1.487 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.974 11.528 -0.788 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -4.821 9.081 -3.435 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -4.109 10.172 -4.628 1.00 0.00 H new ATOM 699 N TRP A 52 -1.683 7.925 0.407 1.00 0.00 N ATOM 700 CA TRP A 52 -1.056 7.174 1.488 1.00 0.00 C ATOM 701 C TRP A 52 0.376 7.644 1.718 1.00 0.00 C ATOM 702 O TRP A 52 0.818 7.783 2.859 1.00 0.00 O ATOM 703 CB TRP A 52 -1.070 5.677 1.173 1.00 0.00 C ATOM 704 CG TRP A 52 -0.353 4.848 2.195 1.00 0.00 C ATOM 705 CD1 TRP A 52 -0.919 4.098 3.186 1.00 0.00 C ATOM 706 CD2 TRP A 52 1.064 4.686 2.327 1.00 0.00 C ATOM 707 NE1 TRP A 52 0.060 3.481 3.926 1.00 0.00 N ATOM 708 CE2 TRP A 52 1.285 3.824 3.419 1.00 0.00 C ATOM 709 CE3 TRP A 52 2.167 5.184 1.628 1.00 0.00 C ATOM 710 CZ2 TRP A 52 2.563 3.452 3.826 1.00 0.00 C ATOM 711 CZ3 TRP A 52 3.435 4.814 2.033 1.00 0.00 C ATOM 712 CH2 TRP A 52 3.625 3.955 3.124 1.00 0.00 C ATOM 0 H TRP A 52 -1.881 7.375 -0.429 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.628 7.351 2.399 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.103 5.338 1.101 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.612 5.514 0.197 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.980 4.004 3.362 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.100 2.867 4.724 1.00 0.00 H new ATOM 0 HE3 TRP A 52 2.031 5.846 0.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.711 2.790 4.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.294 5.193 1.500 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.629 3.685 3.417 1.00 0.00 H new ATOM 723 N ILE A 53 1.097 7.887 0.629 1.00 0.00 N ATOM 724 CA ILE A 53 2.479 8.343 0.713 1.00 0.00 C ATOM 725 C ILE A 53 2.608 9.535 1.656 1.00 0.00 C ATOM 726 O ILE A 53 3.473 9.558 2.531 1.00 0.00 O ATOM 727 CB ILE A 53 3.028 8.736 -0.671 1.00 0.00 C ATOM 728 CG1 ILE A 53 3.435 7.487 -1.456 1.00 0.00 C ATOM 729 CG2 ILE A 53 4.209 9.683 -0.523 1.00 0.00 C ATOM 730 CD1 ILE A 53 3.892 7.782 -2.867 1.00 0.00 C ATOM 0 H ILE A 53 0.747 7.776 -0.323 1.00 0.00 H new ATOM 0 HA ILE A 53 3.063 7.509 1.103 1.00 0.00 H new ATOM 0 HB ILE A 53 2.242 9.250 -1.224 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.237 6.978 -0.922 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.590 6.800 -1.493 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.586 9.952 -1.510 1.00 0.00 H new ATOM 0 HG22 ILE A 53 3.890 10.584 0.001 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.999 9.193 0.046 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.165 6.851 -3.363 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.084 8.264 -3.418 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.757 8.445 -2.838 1.00 0.00 H new ATOM 742 N LYS A 54 1.739 10.523 1.473 1.00 0.00 N ATOM 743 CA LYS A 54 1.752 11.718 2.308 1.00 0.00 C ATOM 744 C LYS A 54 1.327 11.389 3.735 1.00 0.00 C ATOM 745 O LYS A 54 1.834 11.971 4.694 1.00 0.00 O ATOM 746 CB LYS A 54 0.826 12.786 1.722 1.00 0.00 C ATOM 747 CG LYS A 54 1.155 13.155 0.286 1.00 0.00 C ATOM 748 CD LYS A 54 0.236 14.248 -0.234 1.00 0.00 C ATOM 749 CE LYS A 54 0.573 15.598 0.380 1.00 0.00 C ATOM 750 NZ LYS A 54 -0.520 16.589 0.175 1.00 0.00 N ATOM 0 H LYS A 54 1.016 10.520 0.753 1.00 0.00 H new ATOM 0 HA LYS A 54 2.771 12.103 2.331 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.203 12.429 1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.881 13.682 2.340 1.00 0.00 H new ATOM 0 HG2 LYS A 54 2.191 13.489 0.223 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.066 12.272 -0.347 1.00 0.00 H new ATOM 0 HD2 LYS A 54 0.320 14.309 -1.319 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -0.799 13.993 -0.008 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.757 15.476 1.447 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.495 15.978 -0.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -0.252 17.496 0.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.679 16.725 -0.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -1.394 16.239 0.618 1.00 0.00 H new ATOM 764 N SER A 55 0.394 10.452 3.869 1.00 0.00 N ATOM 765 CA SER A 55 -0.101 10.047 5.179 1.00 0.00 C ATOM 766 C SER A 55 1.049 9.613 6.084 1.00 0.00 C ATOM 767 O SER A 55 1.279 10.201 7.140 1.00 0.00 O ATOM 768 CB SER A 55 -1.111 8.907 5.037 1.00 0.00 C ATOM 769 OG SER A 55 -1.435 8.352 6.299 1.00 0.00 O ATOM 0 H SER A 55 -0.034 9.959 3.086 1.00 0.00 H new ATOM 0 HA SER A 55 -0.595 10.905 5.634 1.00 0.00 H new ATOM 0 HB2 SER A 55 -2.016 9.277 4.556 1.00 0.00 H new ATOM 0 HB3 SER A 55 -0.700 8.132 4.390 1.00 0.00 H new ATOM 0 HG SER A 55 -2.083 7.627 6.181 1.00 0.00 H new ATOM 775 N SER A 56 1.767 8.577 5.661 1.00 0.00 N ATOM 776 CA SER A 56 2.891 8.060 6.433 1.00 0.00 C ATOM 777 C SER A 56 4.161 8.854 6.143 1.00 0.00 C ATOM 778 O SER A 56 5.272 8.367 6.352 1.00 0.00 O ATOM 779 CB SER A 56 3.117 6.581 6.115 1.00 0.00 C ATOM 780 OG SER A 56 4.028 5.997 7.030 1.00 0.00 O ATOM 0 H SER A 56 1.590 8.079 4.788 1.00 0.00 H new ATOM 0 HA SER A 56 2.652 8.165 7.491 1.00 0.00 H new ATOM 0 HB2 SER A 56 2.167 6.048 6.153 1.00 0.00 H new ATOM 0 HB3 SER A 56 3.500 6.478 5.100 1.00 0.00 H new ATOM 0 HG SER A 56 4.794 6.595 7.156 1.00 0.00 H new ATOM 786 N ASP A 57 3.987 10.080 5.660 1.00 0.00 N ATOM 787 CA ASP A 57 5.118 10.943 5.342 1.00 0.00 C ATOM 788 C ASP A 57 6.299 10.125 4.830 1.00 0.00 C ATOM 789 O ASP A 57 7.439 10.327 5.251 1.00 0.00 O ATOM 790 CB ASP A 57 5.536 11.748 6.574 1.00 0.00 C ATOM 791 CG ASP A 57 5.485 10.926 7.847 1.00 0.00 C ATOM 792 OD1 ASP A 57 6.365 10.058 8.029 1.00 0.00 O ATOM 793 OD2 ASP A 57 4.566 11.151 8.662 1.00 0.00 O ATOM 0 H ASP A 57 3.074 10.498 5.480 1.00 0.00 H new ATOM 0 HA ASP A 57 4.807 11.631 4.556 1.00 0.00 H new ATOM 0 HB2 ASP A 57 6.548 12.128 6.430 1.00 0.00 H new ATOM 0 HB3 ASP A 57 4.882 12.614 6.678 1.00 0.00 H new ATOM 798 N THR A 58 6.020 9.199 3.918 1.00 0.00 N ATOM 799 CA THR A 58 7.058 8.348 3.350 1.00 0.00 C ATOM 800 C THR A 58 6.661 7.845 1.966 1.00 0.00 C ATOM 801 O THR A 58 5.488 7.572 1.708 1.00 0.00 O ATOM 802 CB THR A 58 7.354 7.140 4.257 1.00 0.00 C ATOM 803 OG1 THR A 58 8.562 6.496 3.838 1.00 0.00 O ATOM 804 CG2 THR A 58 6.204 6.144 4.223 1.00 0.00 C ATOM 0 H THR A 58 5.083 9.019 3.557 1.00 0.00 H new ATOM 0 HA THR A 58 7.957 8.959 3.268 1.00 0.00 H new ATOM 0 HB THR A 58 7.472 7.501 5.279 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.744 5.730 4.421 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.435 5.299 4.871 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.292 6.629 4.571 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.060 5.790 3.202 1.00 0.00 H new ATOM 812 N ARG A 59 7.644 7.725 1.081 1.00 0.00 N ATOM 813 CA ARG A 59 7.396 7.255 -0.277 1.00 0.00 C ATOM 814 C ARG A 59 7.654 5.755 -0.389 1.00 0.00 C ATOM 815 O ARG A 59 6.963 5.050 -1.125 1.00 0.00 O ATOM 816 CB ARG A 59 8.281 8.010 -1.271 1.00 0.00 C ATOM 817 CG ARG A 59 7.877 9.463 -1.463 1.00 0.00 C ATOM 818 CD ARG A 59 8.121 10.281 -0.205 1.00 0.00 C ATOM 819 NE ARG A 59 8.280 11.703 -0.498 1.00 0.00 N ATOM 820 CZ ARG A 59 8.472 12.628 0.435 1.00 0.00 C ATOM 821 NH1 ARG A 59 8.529 12.284 1.714 1.00 0.00 N ATOM 822 NH2 ARG A 59 8.609 13.902 0.089 1.00 0.00 N ATOM 0 H ARG A 59 8.620 7.947 1.279 1.00 0.00 H new ATOM 0 HA ARG A 59 6.349 7.446 -0.515 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.315 7.971 -0.927 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.247 7.502 -2.235 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.440 9.892 -2.292 1.00 0.00 H new ATOM 0 HG3 ARG A 59 6.822 9.516 -1.733 1.00 0.00 H new ATOM 0 HD2 ARG A 59 7.287 10.144 0.484 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.015 9.913 0.299 1.00 0.00 H new ATOM 0 HE ARG A 59 8.241 12.002 -1.472 1.00 0.00 H new ATOM 0 HH11 ARG A 59 8.425 11.306 1.984 1.00 0.00 H new ATOM 0 HH12 ARG A 59 8.677 12.997 2.428 1.00 0.00 H new ATOM 0 HH21 ARG A 59 8.567 14.171 -0.894 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.756 14.612 0.806 1.00 0.00 H new ATOM 836 N CYS A 60 8.651 5.275 0.346 1.00 0.00 N ATOM 837 CA CYS A 60 9.001 3.859 0.328 1.00 0.00 C ATOM 838 C CYS A 60 8.050 3.053 1.207 1.00 0.00 C ATOM 839 O CYS A 60 7.246 3.617 1.950 1.00 0.00 O ATOM 840 CB CYS A 60 10.442 3.663 0.802 1.00 0.00 C ATOM 841 SG CYS A 60 11.626 4.809 0.058 1.00 0.00 S ATOM 0 H CYS A 60 9.231 5.845 0.962 1.00 0.00 H new ATOM 0 HA CYS A 60 8.911 3.500 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 60 10.475 3.776 1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 60 10.751 2.642 0.578 1.00 0.00 H new ATOM 0 HG CYS A 60 12.816 4.566 0.523 1.00 0.00 H new ATOM 847 N CYS A 61 8.145 1.731 1.115 1.00 0.00 N ATOM 848 CA CYS A 61 7.293 0.846 1.900 1.00 0.00 C ATOM 849 C CYS A 61 7.568 1.007 3.392 1.00 0.00 C ATOM 850 O CYS A 61 8.539 1.651 3.787 1.00 0.00 O ATOM 851 CB CYS A 61 7.513 -0.609 1.483 1.00 0.00 C ATOM 852 SG CYS A 61 6.210 -1.750 2.050 1.00 0.00 S ATOM 0 H CYS A 61 8.804 1.249 0.504 1.00 0.00 H new ATOM 0 HA CYS A 61 6.255 1.119 1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.577 -0.659 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 61 8.473 -0.947 1.874 1.00 0.00 H new ATOM 0 HG CYS A 61 5.775 -2.447 1.043 1.00 0.00 H new ATOM 857 N GLU A 62 6.706 0.417 4.214 1.00 0.00 N ATOM 858 CA GLU A 62 6.857 0.496 5.663 1.00 0.00 C ATOM 859 C GLU A 62 7.678 -0.678 6.189 1.00 0.00 C ATOM 860 O GLU A 62 8.432 -0.540 7.153 1.00 0.00 O ATOM 861 CB GLU A 62 5.485 0.517 6.340 1.00 0.00 C ATOM 862 CG GLU A 62 5.556 0.582 7.856 1.00 0.00 C ATOM 863 CD GLU A 62 6.528 1.636 8.350 1.00 0.00 C ATOM 864 OE1 GLU A 62 6.115 2.807 8.487 1.00 0.00 O ATOM 865 OE2 GLU A 62 7.701 1.290 8.601 1.00 0.00 O ATOM 0 H GLU A 62 5.897 -0.120 3.902 1.00 0.00 H new ATOM 0 HA GLU A 62 7.385 1.420 5.898 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.922 1.375 5.974 1.00 0.00 H new ATOM 0 HB3 GLU A 62 4.932 -0.376 6.048 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.563 0.794 8.254 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.854 -0.392 8.244 1.00 0.00 H new ATOM 872 N LEU A 63 7.526 -1.832 5.549 1.00 0.00 N ATOM 873 CA LEU A 63 8.253 -3.031 5.952 1.00 0.00 C ATOM 874 C LEU A 63 9.504 -3.221 5.101 1.00 0.00 C ATOM 875 O LEU A 63 10.626 -3.065 5.583 1.00 0.00 O ATOM 876 CB LEU A 63 7.351 -4.261 5.835 1.00 0.00 C ATOM 877 CG LEU A 63 5.996 -4.169 6.537 1.00 0.00 C ATOM 878 CD1 LEU A 63 4.985 -5.089 5.870 1.00 0.00 C ATOM 879 CD2 LEU A 63 6.136 -4.508 8.014 1.00 0.00 C ATOM 0 H LEU A 63 6.906 -1.963 4.749 1.00 0.00 H new ATOM 0 HA LEU A 63 8.558 -2.909 6.991 1.00 0.00 H new ATOM 0 HB2 LEU A 63 7.177 -4.460 4.778 1.00 0.00 H new ATOM 0 HB3 LEU A 63 7.888 -5.120 6.237 1.00 0.00 H new ATOM 0 HG LEU A 63 5.634 -3.144 6.453 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.027 -5.010 6.383 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.862 -4.799 4.826 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.340 -6.118 5.921 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.162 -4.437 8.497 1.00 0.00 H new ATOM 0 HD22 LEU A 63 6.521 -5.522 8.120 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.826 -3.807 8.484 1.00 0.00 H new ATOM 891 N CYS A 64 9.304 -3.558 3.831 1.00 0.00 N ATOM 892 CA CYS A 64 10.415 -3.767 2.911 1.00 0.00 C ATOM 893 C CYS A 64 11.146 -2.457 2.632 1.00 0.00 C ATOM 894 O CYS A 64 12.278 -2.455 2.148 1.00 0.00 O ATOM 895 CB CYS A 64 9.911 -4.372 1.598 1.00 0.00 C ATOM 896 SG CYS A 64 8.892 -3.238 0.601 1.00 0.00 S ATOM 0 H CYS A 64 8.382 -3.692 3.416 1.00 0.00 H new ATOM 0 HA CYS A 64 11.114 -4.460 3.378 1.00 0.00 H new ATOM 0 HB2 CYS A 64 10.768 -4.691 1.004 1.00 0.00 H new ATOM 0 HB3 CYS A 64 9.328 -5.266 1.822 1.00 0.00 H new ATOM 0 HG CYS A 64 7.770 -3.008 1.217 1.00 0.00 H new ATOM 901 N LYS A 65 10.491 -1.343 2.942 1.00 0.00 N ATOM 902 CA LYS A 65 11.076 -0.026 2.727 1.00 0.00 C ATOM 903 C LYS A 65 11.537 0.137 1.282 1.00 0.00 C ATOM 904 O LYS A 65 12.670 0.542 1.024 1.00 0.00 O ATOM 905 CB LYS A 65 12.256 0.191 3.677 1.00 0.00 C ATOM 906 CG LYS A 65 11.887 0.065 5.145 1.00 0.00 C ATOM 907 CD LYS A 65 11.054 1.247 5.614 1.00 0.00 C ATOM 908 CE LYS A 65 11.221 1.488 7.107 1.00 0.00 C ATOM 909 NZ LYS A 65 12.495 2.194 7.416 1.00 0.00 N ATOM 0 H LYS A 65 9.553 -1.327 3.343 1.00 0.00 H new ATOM 0 HA LYS A 65 10.310 0.722 2.931 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.037 -0.533 3.444 1.00 0.00 H new ATOM 0 HB3 LYS A 65 12.676 1.181 3.500 1.00 0.00 H new ATOM 0 HG2 LYS A 65 11.331 -0.859 5.303 1.00 0.00 H new ATOM 0 HG3 LYS A 65 12.795 -0.003 5.745 1.00 0.00 H new ATOM 0 HD2 LYS A 65 11.348 2.141 5.065 1.00 0.00 H new ATOM 0 HD3 LYS A 65 10.003 1.065 5.389 1.00 0.00 H new ATOM 0 HE2 LYS A 65 10.381 2.077 7.476 1.00 0.00 H new ATOM 0 HE3 LYS A 65 11.198 0.534 7.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 12.571 2.339 8.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 13.298 1.621 7.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 12.507 3.116 6.934 1.00 0.00 H new ATOM 923 N TYR A 66 10.651 -0.181 0.345 1.00 0.00 N ATOM 924 CA TYR A 66 10.967 -0.071 -1.074 1.00 0.00 C ATOM 925 C TYR A 66 10.090 0.979 -1.748 1.00 0.00 C ATOM 926 O TYR A 66 8.875 1.005 -1.555 1.00 0.00 O ATOM 927 CB TYR A 66 10.785 -1.423 -1.765 1.00 0.00 C ATOM 928 CG TYR A 66 10.691 -1.327 -3.271 1.00 0.00 C ATOM 929 CD1 TYR A 66 11.836 -1.318 -4.058 1.00 0.00 C ATOM 930 CD2 TYR A 66 9.459 -1.242 -3.906 1.00 0.00 C ATOM 931 CE1 TYR A 66 11.756 -1.229 -5.435 1.00 0.00 C ATOM 932 CE2 TYR A 66 9.369 -1.155 -5.282 1.00 0.00 C ATOM 933 CZ TYR A 66 10.520 -1.148 -6.042 1.00 0.00 C ATOM 934 OH TYR A 66 10.435 -1.059 -7.412 1.00 0.00 O ATOM 0 H TYR A 66 9.708 -0.517 0.542 1.00 0.00 H new ATOM 0 HA TYR A 66 12.008 0.239 -1.165 1.00 0.00 H new ATOM 0 HB2 TYR A 66 11.621 -2.071 -1.502 1.00 0.00 H new ATOM 0 HB3 TYR A 66 9.881 -1.898 -1.383 1.00 0.00 H new ATOM 0 HD1 TYR A 66 12.805 -1.382 -3.586 1.00 0.00 H new ATOM 0 HD2 TYR A 66 8.556 -1.244 -3.314 1.00 0.00 H new ATOM 0 HE1 TYR A 66 12.656 -1.223 -6.032 1.00 0.00 H new ATOM 0 HE2 TYR A 66 8.403 -1.093 -5.760 1.00 0.00 H new ATOM 0 HH TYR A 66 9.493 -1.011 -7.679 1.00 0.00 H new ATOM 944 N GLU A 67 10.716 1.844 -2.540 1.00 0.00 N ATOM 945 CA GLU A 67 9.992 2.897 -3.243 1.00 0.00 C ATOM 946 C GLU A 67 8.717 2.350 -3.878 1.00 0.00 C ATOM 947 O GLU A 67 8.612 1.156 -4.159 1.00 0.00 O ATOM 948 CB GLU A 67 10.881 3.527 -4.318 1.00 0.00 C ATOM 949 CG GLU A 67 11.633 4.758 -3.841 1.00 0.00 C ATOM 950 CD GLU A 67 12.457 5.400 -4.940 1.00 0.00 C ATOM 951 OE1 GLU A 67 12.081 5.262 -6.123 1.00 0.00 O ATOM 952 OE2 GLU A 67 13.480 6.040 -4.617 1.00 0.00 O ATOM 0 H GLU A 67 11.722 1.836 -2.711 1.00 0.00 H new ATOM 0 HA GLU A 67 9.716 3.661 -2.516 1.00 0.00 H new ATOM 0 HB2 GLU A 67 11.600 2.784 -4.664 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.264 3.798 -5.175 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.921 5.486 -3.453 1.00 0.00 H new ATOM 0 HG3 GLU A 67 12.288 4.482 -3.015 1.00 0.00 H new ATOM 959 N PHE A 68 7.749 3.233 -4.102 1.00 0.00 N ATOM 960 CA PHE A 68 6.479 2.840 -4.702 1.00 0.00 C ATOM 961 C PHE A 68 6.377 3.346 -6.138 1.00 0.00 C ATOM 962 O PHE A 68 7.061 4.294 -6.523 1.00 0.00 O ATOM 963 CB PHE A 68 5.311 3.379 -3.874 1.00 0.00 C ATOM 964 CG PHE A 68 5.099 2.640 -2.584 1.00 0.00 C ATOM 965 CD1 PHE A 68 5.127 1.255 -2.551 1.00 0.00 C ATOM 966 CD2 PHE A 68 4.871 3.330 -1.404 1.00 0.00 C ATOM 967 CE1 PHE A 68 4.933 0.572 -1.365 1.00 0.00 C ATOM 968 CE2 PHE A 68 4.676 2.652 -0.216 1.00 0.00 C ATOM 969 CZ PHE A 68 4.706 1.272 -0.196 1.00 0.00 C ATOM 0 H PHE A 68 7.820 4.225 -3.877 1.00 0.00 H new ATOM 0 HA PHE A 68 6.433 1.751 -4.715 1.00 0.00 H new ATOM 0 HB2 PHE A 68 5.487 4.432 -3.655 1.00 0.00 H new ATOM 0 HB3 PHE A 68 4.399 3.325 -4.469 1.00 0.00 H new ATOM 0 HD1 PHE A 68 5.302 0.703 -3.462 1.00 0.00 H new ATOM 0 HD2 PHE A 68 4.845 4.410 -1.413 1.00 0.00 H new ATOM 0 HE1 PHE A 68 4.959 -0.508 -1.352 1.00 0.00 H new ATOM 0 HE2 PHE A 68 4.500 3.202 0.697 1.00 0.00 H new ATOM 0 HZ PHE A 68 4.552 0.741 0.732 1.00 0.00 H new ATOM 979 N ILE A 69 5.517 2.707 -6.924 1.00 0.00 N ATOM 980 CA ILE A 69 5.324 3.092 -8.316 1.00 0.00 C ATOM 981 C ILE A 69 4.690 4.475 -8.421 1.00 0.00 C ATOM 982 O ILE A 69 3.536 4.670 -8.038 1.00 0.00 O ATOM 983 CB ILE A 69 4.441 2.076 -9.065 1.00 0.00 C ATOM 984 CG1 ILE A 69 5.056 0.678 -8.986 1.00 0.00 C ATOM 985 CG2 ILE A 69 4.259 2.500 -10.514 1.00 0.00 C ATOM 986 CD1 ILE A 69 6.445 0.594 -9.579 1.00 0.00 C ATOM 0 H ILE A 69 4.943 1.920 -6.620 1.00 0.00 H new ATOM 0 HA ILE A 69 6.311 3.111 -8.777 1.00 0.00 H new ATOM 0 HB ILE A 69 3.461 2.048 -8.590 1.00 0.00 H new ATOM 0 HG12 ILE A 69 5.096 0.366 -7.942 1.00 0.00 H new ATOM 0 HG13 ILE A 69 4.405 -0.026 -9.505 1.00 0.00 H new ATOM 0 HG21 ILE A 69 3.633 1.772 -11.030 1.00 0.00 H new ATOM 0 HG22 ILE A 69 3.782 3.479 -10.549 1.00 0.00 H new ATOM 0 HG23 ILE A 69 5.232 2.553 -11.003 1.00 0.00 H new ATOM 0 HD11 ILE A 69 6.818 -0.426 -9.488 1.00 0.00 H new ATOM 0 HD12 ILE A 69 6.409 0.875 -10.632 1.00 0.00 H new ATOM 0 HD13 ILE A 69 7.110 1.273 -9.045 1.00 0.00 H new