USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 183 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 312 ASN : amide:sc= -0.786 K(o=-0.79,f=-6!) USER MOD Set 1.2: A 320 ASN : amide:sc= 0 X(o=-0.79,f=-0.79) USER MOD Set 2.1: A 304 LYS NZ :NH3+ -116:sc= 0.663 (180deg=0) USER MOD Set 2.2: A 309 ASN : amide:sc= 0.334 K(o=1,f=-1.3) USER MOD Set 3.1: A 305 CYS SG : rot -138:sc= -2.67 USER MOD Set 3.2: A 307 SER OG : rot 180:sc= 0 USER MOD Set 3.3: A 308 CYS SG : rot -78:sc= -0.516 USER MOD Set 3.4: A 319 CYS SG : rot 174:sc= -0.228 USER MOD Set 3.5: A 322 CYS SG : rot -79:sc= -3.32! USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 306 THR OG1 : rot -91:sc= 0.0363 USER MOD Single : A 311 MET CE :methyl 157:sc= -3.38! (180deg=-4.61!) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 318 HIS :FLIP no HD1:sc= -9.78! C(o=-11!,f=-9.8!) USER MOD ----------------------------------------------------------------- ATOM 164 N ASP A 301 9.974 1.496 -2.650 1.00 0.00 N ATOM 165 CA ASP A 301 9.456 0.135 -2.555 1.00 0.00 C ATOM 166 C ASP A 301 7.973 0.120 -2.183 1.00 0.00 C ATOM 167 O ASP A 301 7.329 -0.929 -2.222 1.00 0.00 O ATOM 168 CB ASP A 301 10.256 -0.663 -1.524 1.00 0.00 C ATOM 169 CG ASP A 301 11.582 -1.151 -2.075 1.00 0.00 C ATOM 170 OD1 ASP A 301 12.367 -0.312 -2.566 1.00 0.00 O ATOM 171 OD2 ASP A 301 11.835 -2.373 -2.015 1.00 0.00 O ATOM 0 HA ASP A 301 9.562 -0.327 -3.537 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.436 -0.041 -0.647 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.666 -1.518 -1.193 1.00 0.00 H new ATOM 176 N TYR A 302 7.435 1.281 -1.817 1.00 0.00 N ATOM 177 CA TYR A 302 6.033 1.385 -1.436 1.00 0.00 C ATOM 178 C TYR A 302 5.118 0.897 -2.547 1.00 0.00 C ATOM 179 O TYR A 302 5.574 0.564 -3.640 1.00 0.00 O ATOM 180 CB TYR A 302 5.688 2.833 -1.105 1.00 0.00 C ATOM 181 CG TYR A 302 6.143 3.245 0.267 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.308 2.722 0.804 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.410 4.144 1.030 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.736 3.075 2.056 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.834 4.509 2.293 1.00 0.00 C ATOM 186 CZ TYR A 302 6.999 3.970 2.804 1.00 0.00 C ATOM 187 OH TYR A 302 7.426 4.329 4.061 1.00 0.00 O ATOM 0 H TYR A 302 7.950 2.161 -1.777 1.00 0.00 H new ATOM 0 HA TYR A 302 5.881 0.755 -0.559 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.146 3.488 -1.846 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.609 2.970 -1.181 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.890 2.022 0.224 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.498 4.563 0.631 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.647 2.655 2.456 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.258 5.211 2.877 1.00 0.00 H new ATOM 0 HH TYR A 302 6.794 4.968 4.451 1.00 0.00 H new ATOM 197 N TRP A 303 3.819 0.887 -2.271 1.00 0.00 N ATOM 198 CA TRP A 303 2.843 0.473 -3.265 1.00 0.00 C ATOM 199 C TRP A 303 1.685 1.456 -3.319 1.00 0.00 C ATOM 200 O TRP A 303 1.509 2.278 -2.417 1.00 0.00 O ATOM 201 CB TRP A 303 2.328 -0.945 -3.006 1.00 0.00 C ATOM 202 CG TRP A 303 1.860 -1.207 -1.603 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.599 -1.695 -0.559 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.531 -1.025 -1.103 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.804 -1.827 0.560 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.531 -1.421 0.248 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.662 -0.563 -1.668 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.619 -1.372 1.036 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -1.797 -0.513 -0.881 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.768 -0.916 0.456 1.00 0.00 C ATOM 0 H TRP A 303 3.422 1.160 -1.372 1.00 0.00 H new ATOM 0 HA TRP A 303 3.347 0.467 -4.231 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.504 -1.146 -3.691 1.00 0.00 H new ATOM 0 HB3 TRP A 303 3.122 -1.653 -3.246 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.650 -1.940 -0.605 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.112 -2.170 1.470 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -0.696 -0.251 -2.701 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.601 -1.684 2.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -2.723 -0.156 -1.307 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.673 -0.866 1.043 1.00 0.00 H new ATOM 221 N LYS A 304 0.912 1.373 -4.391 1.00 0.00 N ATOM 222 CA LYS A 304 -0.223 2.267 -4.583 1.00 0.00 C ATOM 223 C LYS A 304 -1.544 1.561 -4.309 1.00 0.00 C ATOM 224 O LYS A 304 -1.906 0.604 -4.994 1.00 0.00 O ATOM 225 CB LYS A 304 -0.226 2.834 -6.004 1.00 0.00 C ATOM 226 CG LYS A 304 -1.353 3.825 -6.259 1.00 0.00 C ATOM 227 CD LYS A 304 -0.880 5.260 -6.086 1.00 0.00 C ATOM 228 CE LYS A 304 0.053 5.681 -7.210 1.00 0.00 C ATOM 229 NZ LYS A 304 -0.646 6.508 -8.231 1.00 0.00 N ATOM 0 H LYS A 304 1.049 0.696 -5.142 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.118 3.084 -3.869 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.729 3.325 -6.193 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -0.308 2.012 -6.715 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -1.739 3.687 -7.269 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.176 3.626 -5.573 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.742 5.927 -6.059 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -0.367 5.362 -5.129 1.00 0.00 H new ATOM 0 HE2 LYS A 304 0.889 6.245 -6.796 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.472 4.794 -7.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 -0.653 6.004 -9.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -1.624 6.684 -7.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -0.149 7.415 -8.342 1.00 0.00 H new ATOM 243 N CYS A 305 -2.263 2.052 -3.310 1.00 0.00 N ATOM 244 CA CYS A 305 -3.554 1.485 -2.943 1.00 0.00 C ATOM 245 C CYS A 305 -4.573 1.723 -4.058 1.00 0.00 C ATOM 246 O CYS A 305 -4.821 2.859 -4.456 1.00 0.00 O ATOM 247 CB CYS A 305 -4.017 2.088 -1.613 1.00 0.00 C ATOM 248 SG CYS A 305 -5.720 1.707 -1.151 1.00 0.00 S ATOM 0 H CYS A 305 -1.974 2.845 -2.737 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.459 0.407 -2.813 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.355 1.736 -0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -3.904 3.171 -1.664 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.286 2.772 -0.666 1.00 0.00 H new ATOM 254 N THR A 306 -5.135 0.634 -4.576 1.00 0.00 N ATOM 255 CA THR A 306 -6.101 0.705 -5.674 1.00 0.00 C ATOM 256 C THR A 306 -7.426 1.342 -5.256 1.00 0.00 C ATOM 257 O THR A 306 -8.285 1.599 -6.098 1.00 0.00 O ATOM 258 CB THR A 306 -6.357 -0.694 -6.236 1.00 0.00 C ATOM 259 OG1 THR A 306 -6.487 -1.639 -5.190 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.258 -1.179 -7.158 1.00 0.00 C ATOM 0 H THR A 306 -4.938 -0.313 -4.253 1.00 0.00 H new ATOM 0 HA THR A 306 -5.663 1.344 -6.441 1.00 0.00 H new ATOM 0 HB THR A 306 -7.280 -0.610 -6.809 1.00 0.00 H new ATOM 0 HG1 THR A 306 -5.610 -2.026 -4.988 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.502 -2.177 -7.521 1.00 0.00 H new ATOM 0 HG22 THR A 306 -5.165 -0.498 -8.004 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.314 -1.212 -6.613 1.00 0.00 H new ATOM 268 N SER A 307 -7.598 1.590 -3.965 1.00 0.00 N ATOM 269 CA SER A 307 -8.829 2.188 -3.469 1.00 0.00 C ATOM 270 C SER A 307 -8.765 3.710 -3.512 1.00 0.00 C ATOM 271 O SER A 307 -9.384 4.343 -4.367 1.00 0.00 O ATOM 272 CB SER A 307 -9.119 1.716 -2.042 1.00 0.00 C ATOM 273 OG SER A 307 -10.358 2.221 -1.578 1.00 0.00 O ATOM 0 H SER A 307 -6.904 1.387 -3.245 1.00 0.00 H new ATOM 0 HA SER A 307 -9.639 1.864 -4.122 1.00 0.00 H new ATOM 0 HB2 SER A 307 -9.133 0.626 -2.012 1.00 0.00 H new ATOM 0 HB3 SER A 307 -8.318 2.043 -1.378 1.00 0.00 H new ATOM 0 HG SER A 307 -10.520 1.903 -0.665 1.00 0.00 H new ATOM 279 N CYS A 308 -8.021 4.290 -2.581 1.00 0.00 N ATOM 280 CA CYS A 308 -7.888 5.744 -2.509 1.00 0.00 C ATOM 281 C CYS A 308 -6.619 6.246 -3.200 1.00 0.00 C ATOM 282 O CYS A 308 -6.362 7.450 -3.228 1.00 0.00 O ATOM 283 CB CYS A 308 -7.913 6.216 -1.052 1.00 0.00 C ATOM 284 SG CYS A 308 -6.879 5.247 0.068 1.00 0.00 S ATOM 0 H CYS A 308 -7.501 3.781 -1.866 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.741 6.167 -3.040 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.590 7.257 -1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.941 6.188 -0.692 1.00 0.00 H new ATOM 0 HG CYS A 308 -7.483 4.134 0.363 1.00 0.00 H new ATOM 290 N ASN A 309 -5.824 5.333 -3.756 1.00 0.00 N ATOM 291 CA ASN A 309 -4.591 5.715 -4.440 1.00 0.00 C ATOM 292 C ASN A 309 -3.550 6.219 -3.444 1.00 0.00 C ATOM 293 O ASN A 309 -2.711 7.054 -3.780 1.00 0.00 O ATOM 294 CB ASN A 309 -4.873 6.793 -5.492 1.00 0.00 C ATOM 295 CG ASN A 309 -4.313 6.430 -6.853 1.00 0.00 C ATOM 296 OD1 ASN A 309 -3.440 7.117 -7.382 1.00 0.00 O ATOM 297 ND2 ASN A 309 -4.815 5.345 -7.430 1.00 0.00 N ATOM 0 H ASN A 309 -6.010 4.330 -3.746 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.194 4.830 -4.938 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -5.949 6.945 -5.573 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.441 7.739 -5.165 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -4.478 5.053 -8.347 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -5.538 4.804 -6.956 1.00 0.00 H new ATOM 304 N GLU A 310 -3.608 5.704 -2.219 1.00 0.00 N ATOM 305 CA GLU A 310 -2.664 6.101 -1.181 1.00 0.00 C ATOM 306 C GLU A 310 -1.362 5.326 -1.315 1.00 0.00 C ATOM 307 O GLU A 310 -1.324 4.260 -1.928 1.00 0.00 O ATOM 308 CB GLU A 310 -3.262 5.864 0.207 1.00 0.00 C ATOM 309 CG GLU A 310 -2.827 6.889 1.242 1.00 0.00 C ATOM 310 CD GLU A 310 -3.745 8.094 1.290 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.292 8.466 0.230 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.918 8.666 2.387 1.00 0.00 O ATOM 0 H GLU A 310 -4.297 5.013 -1.922 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.457 7.164 -1.303 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.349 5.876 0.131 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.977 4.870 0.551 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.799 6.418 2.225 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.812 7.218 1.018 1.00 0.00 H new ATOM 319 N MET A 311 -0.297 5.860 -0.733 1.00 0.00 N ATOM 320 CA MET A 311 0.999 5.207 -0.784 1.00 0.00 C ATOM 321 C MET A 311 1.273 4.487 0.529 1.00 0.00 C ATOM 322 O MET A 311 0.975 5.005 1.605 1.00 0.00 O ATOM 323 CB MET A 311 2.101 6.229 -1.070 1.00 0.00 C ATOM 324 CG MET A 311 2.094 6.744 -2.501 1.00 0.00 C ATOM 325 SD MET A 311 3.691 6.563 -3.320 1.00 0.00 S ATOM 326 CE MET A 311 4.080 4.860 -2.930 1.00 0.00 C ATOM 0 H MET A 311 -0.307 6.742 -0.221 1.00 0.00 H new ATOM 0 HA MET A 311 0.990 4.475 -1.591 1.00 0.00 H new ATOM 0 HB2 MET A 311 1.989 7.072 -0.388 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.070 5.775 -0.860 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.336 6.207 -3.071 1.00 0.00 H new ATOM 0 HG3 MET A 311 1.808 7.796 -2.502 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.787 4.471 -3.663 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.523 4.806 -1.935 1.00 0.00 H new ATOM 0 HE3 MET A 311 3.168 4.264 -2.954 1.00 0.00 H new ATOM 336 N ASN A 312 1.827 3.288 0.437 1.00 0.00 N ATOM 337 CA ASN A 312 2.121 2.495 1.623 1.00 0.00 C ATOM 338 C ASN A 312 3.441 1.751 1.467 1.00 0.00 C ATOM 339 O ASN A 312 3.870 1.467 0.351 1.00 0.00 O ATOM 340 CB ASN A 312 0.995 1.495 1.867 1.00 0.00 C ATOM 341 CG ASN A 312 -0.356 2.167 2.022 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.721 2.610 3.111 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.107 2.248 0.927 1.00 0.00 N ATOM 0 H ASN A 312 2.082 2.842 -0.444 1.00 0.00 H new ATOM 0 HA ASN A 312 2.204 3.170 2.475 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.953 0.790 1.037 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.215 0.917 2.765 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.025 2.691 0.970 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -0.765 1.867 0.045 1.00 0.00 H new ATOM 350 N PRO A 313 4.103 1.412 2.584 1.00 0.00 N ATOM 351 CA PRO A 313 5.369 0.691 2.546 1.00 0.00 C ATOM 352 C PRO A 313 5.170 -0.796 2.293 1.00 0.00 C ATOM 353 O PRO A 313 4.041 -1.282 2.248 1.00 0.00 O ATOM 354 CB PRO A 313 5.950 0.932 3.934 1.00 0.00 C ATOM 355 CG PRO A 313 4.758 1.061 4.813 1.00 0.00 C ATOM 356 CD PRO A 313 3.674 1.691 3.969 1.00 0.00 C ATOM 0 HA PRO A 313 6.017 1.031 1.738 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.588 0.106 4.247 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.562 1.834 3.958 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.443 0.087 5.186 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.982 1.679 5.683 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.697 1.256 4.181 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.593 2.762 4.155 1.00 0.00 H new ATOM 364 N PRO A 314 6.270 -1.532 2.107 1.00 0.00 N ATOM 365 CA PRO A 314 6.236 -2.970 1.848 1.00 0.00 C ATOM 366 C PRO A 314 5.931 -3.802 3.097 1.00 0.00 C ATOM 367 O PRO A 314 5.521 -4.958 2.991 1.00 0.00 O ATOM 368 CB PRO A 314 7.644 -3.286 1.319 1.00 0.00 C ATOM 369 CG PRO A 314 8.347 -1.970 1.195 1.00 0.00 C ATOM 370 CD PRO A 314 7.647 -1.025 2.128 1.00 0.00 C ATOM 0 HA PRO A 314 5.439 -3.223 1.149 1.00 0.00 H new ATOM 0 HB2 PRO A 314 8.176 -3.949 2.001 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.593 -3.793 0.355 1.00 0.00 H new ATOM 0 HG2 PRO A 314 9.400 -2.066 1.458 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.307 -1.604 0.169 1.00 0.00 H new ATOM 0 HD2 PRO A 314 8.075 -1.051 3.130 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.706 0.007 1.782 1.00 0.00 H new ATOM 378 N LEU A 315 6.162 -3.226 4.277 1.00 0.00 N ATOM 379 CA LEU A 315 5.938 -3.945 5.533 1.00 0.00 C ATOM 380 C LEU A 315 4.501 -4.456 5.657 1.00 0.00 C ATOM 381 O LEU A 315 4.281 -5.630 5.960 1.00 0.00 O ATOM 382 CB LEU A 315 6.285 -3.059 6.736 1.00 0.00 C ATOM 383 CG LEU A 315 7.512 -2.160 6.550 1.00 0.00 C ATOM 384 CD1 LEU A 315 7.103 -0.695 6.517 1.00 0.00 C ATOM 385 CD2 LEU A 315 8.527 -2.405 7.657 1.00 0.00 C ATOM 0 H LEU A 315 6.502 -2.271 4.390 1.00 0.00 H new ATOM 0 HA LEU A 315 6.599 -4.812 5.524 1.00 0.00 H new ATOM 0 HB2 LEU A 315 5.425 -2.430 6.964 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.451 -3.699 7.603 1.00 0.00 H new ATOM 0 HG LEU A 315 7.976 -2.408 5.596 1.00 0.00 H new ATOM 0 HD11 LEU A 315 7.988 -0.073 6.384 1.00 0.00 H new ATOM 0 HD12 LEU A 315 6.415 -0.528 5.689 1.00 0.00 H new ATOM 0 HD13 LEU A 315 6.613 -0.433 7.455 1.00 0.00 H new ATOM 0 HD21 LEU A 315 9.391 -1.758 7.508 1.00 0.00 H new ATOM 0 HD22 LEU A 315 8.072 -2.186 8.623 1.00 0.00 H new ATOM 0 HD23 LEU A 315 8.846 -3.447 7.634 1.00 0.00 H new ATOM 397 N PRO A 316 3.503 -3.588 5.432 1.00 0.00 N ATOM 398 CA PRO A 316 2.098 -3.959 5.527 1.00 0.00 C ATOM 399 C PRO A 316 1.538 -4.471 4.208 1.00 0.00 C ATOM 400 O PRO A 316 2.276 -4.681 3.246 1.00 0.00 O ATOM 401 CB PRO A 316 1.431 -2.640 5.904 1.00 0.00 C ATOM 402 CG PRO A 316 2.287 -1.580 5.289 1.00 0.00 C ATOM 403 CD PRO A 316 3.659 -2.175 5.070 1.00 0.00 C ATOM 0 HA PRO A 316 1.933 -4.770 6.236 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.410 -2.592 5.524 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.374 -2.522 6.986 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.860 -1.243 4.345 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.346 -0.709 5.941 1.00 0.00 H new ATOM 0 HD2 PRO A 316 3.981 -2.063 4.035 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.409 -1.685 5.692 1.00 0.00 H new ATOM 411 N SER A 317 0.224 -4.658 4.169 1.00 0.00 N ATOM 412 CA SER A 317 -0.443 -5.131 2.966 1.00 0.00 C ATOM 413 C SER A 317 -1.601 -4.208 2.597 1.00 0.00 C ATOM 414 O SER A 317 -1.770 -3.856 1.430 1.00 0.00 O ATOM 415 CB SER A 317 -0.932 -6.567 3.151 1.00 0.00 C ATOM 416 OG SER A 317 -0.028 -7.491 2.572 1.00 0.00 O ATOM 0 H SER A 317 -0.400 -4.489 4.958 1.00 0.00 H new ATOM 0 HA SER A 317 0.276 -5.120 2.147 1.00 0.00 H new ATOM 0 HB2 SER A 317 -1.046 -6.782 4.214 1.00 0.00 H new ATOM 0 HB3 SER A 317 -1.916 -6.681 2.695 1.00 0.00 H new ATOM 0 HG SER A 317 -0.362 -8.403 2.705 1.00 0.00 H new ATOM 422 N HIS A 318 -2.388 -3.790 3.593 1.00 0.00 N ATOM 423 CA HIS A 318 -3.499 -2.883 3.327 1.00 0.00 C ATOM 424 C HIS A 318 -3.075 -1.448 3.534 1.00 0.00 C ATOM 425 O HIS A 318 -2.126 -1.151 4.260 1.00 0.00 O ATOM 426 CB HIS A 318 -4.761 -3.156 4.169 1.00 0.00 C ATOM 427 CG HIS A 318 -4.545 -3.882 5.446 1.00 0.00 C ATOM 428 ND1 HIS A 318 -3.606 -3.730 6.387 1.00 0.00 N flip ATOM 429 CD2 HIS A 318 -5.373 -4.890 5.880 1.00 0.00 C flip ATOM 430 CE1 HIS A 318 -3.869 -4.645 7.379 1.00 0.00 C flip ATOM 431 NE2 HIS A 318 -4.946 -5.333 7.043 1.00 0.00 N flip ATOM 0 H HIS A 318 -2.277 -4.060 4.570 1.00 0.00 H new ATOM 0 HA HIS A 318 -3.768 -3.065 2.286 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -5.238 -2.202 4.392 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -5.462 -3.729 3.562 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -6.238 -5.260 5.350 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -3.292 -4.779 8.282 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -5.373 -6.080 7.591 1.00 0.00 H new ATOM 440 N CYS A 319 -3.799 -0.569 2.879 1.00 0.00 N ATOM 441 CA CYS A 319 -3.539 0.857 2.955 1.00 0.00 C ATOM 442 C CYS A 319 -3.726 1.359 4.384 1.00 0.00 C ATOM 443 O CYS A 319 -4.636 0.925 5.093 1.00 0.00 O ATOM 444 CB CYS A 319 -4.461 1.588 1.979 1.00 0.00 C ATOM 445 SG CYS A 319 -4.616 3.369 2.258 1.00 0.00 S ATOM 0 H CYS A 319 -4.585 -0.819 2.278 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.505 1.057 2.674 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.094 1.425 0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.453 1.139 2.035 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.307 3.901 1.294 1.00 0.00 H new ATOM 450 N ASN A 320 -2.849 2.269 4.802 1.00 0.00 N ATOM 451 CA ASN A 320 -2.897 2.826 6.154 1.00 0.00 C ATOM 452 C ASN A 320 -3.970 3.905 6.298 1.00 0.00 C ATOM 453 O ASN A 320 -3.840 4.812 7.121 1.00 0.00 O ATOM 454 CB ASN A 320 -1.529 3.402 6.532 1.00 0.00 C ATOM 455 CG ASN A 320 -0.695 2.427 7.338 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.876 2.292 8.548 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.225 1.741 6.671 1.00 0.00 N ATOM 0 H ASN A 320 -2.094 2.638 4.223 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.157 2.012 6.831 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.989 3.674 5.625 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.669 4.318 7.107 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.816 1.070 7.162 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.341 1.885 5.668 1.00 0.00 H new ATOM 464 N ARG A 321 -5.033 3.800 5.510 1.00 0.00 N ATOM 465 CA ARG A 321 -6.126 4.759 5.566 1.00 0.00 C ATOM 466 C ARG A 321 -7.458 4.040 5.407 1.00 0.00 C ATOM 467 O ARG A 321 -8.333 4.127 6.269 1.00 0.00 O ATOM 468 CB ARG A 321 -5.970 5.822 4.475 1.00 0.00 C ATOM 469 CG ARG A 321 -4.691 6.637 4.592 1.00 0.00 C ATOM 470 CD ARG A 321 -4.939 7.973 5.276 1.00 0.00 C ATOM 471 NE ARG A 321 -5.512 7.808 6.611 1.00 0.00 N ATOM 472 CZ ARG A 321 -5.084 8.453 7.696 1.00 0.00 C ATOM 473 NH1 ARG A 321 -4.089 9.329 7.616 1.00 0.00 N ATOM 474 NH2 ARG A 321 -5.659 8.225 8.869 1.00 0.00 N ATOM 0 H ARG A 321 -5.160 3.057 4.823 1.00 0.00 H new ATOM 0 HA ARG A 321 -6.101 5.255 6.536 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -5.992 5.335 3.500 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.825 6.497 4.513 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -3.949 6.071 5.155 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.275 6.808 3.599 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -4.000 8.522 5.350 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -5.612 8.574 4.664 1.00 0.00 H new ATOM 0 HE ARG A 321 -6.290 7.157 6.719 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -3.644 9.514 6.717 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -3.770 9.816 8.453 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -6.427 7.557 8.939 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -5.333 8.717 9.701 1.00 0.00 H new ATOM 488 N CYS A 322 -7.599 3.325 4.297 1.00 0.00 N ATOM 489 CA CYS A 322 -8.816 2.578 4.015 1.00 0.00 C ATOM 490 C CYS A 322 -8.661 1.102 4.386 1.00 0.00 C ATOM 491 O CYS A 322 -9.648 0.370 4.468 1.00 0.00 O ATOM 492 CB CYS A 322 -9.189 2.718 2.536 1.00 0.00 C ATOM 493 SG CYS A 322 -8.156 1.749 1.409 1.00 0.00 S ATOM 0 H CYS A 322 -6.882 3.248 3.576 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.617 2.994 4.626 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.228 2.417 2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -9.124 3.769 2.255 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.028 2.366 1.216 1.00 0.00 H new ATOM 498 N TRP A 323 -7.418 0.663 4.602 1.00 0.00 N ATOM 499 CA TRP A 323 -7.147 -0.724 4.954 1.00 0.00 C ATOM 500 C TRP A 323 -7.417 -1.653 3.770 1.00 0.00 C ATOM 501 O TRP A 323 -7.846 -2.793 3.950 1.00 0.00 O ATOM 502 CB TRP A 323 -7.980 -1.154 6.165 1.00 0.00 C ATOM 503 CG TRP A 323 -7.161 -1.359 7.403 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.381 -0.432 8.034 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.037 -2.569 8.159 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.782 -0.991 9.136 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.169 -2.303 9.234 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.578 -3.852 8.032 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.828 -3.271 10.175 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.239 -4.813 8.967 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.372 -4.519 10.026 1.00 0.00 C ATOM 0 H TRP A 323 -6.587 1.251 4.538 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.092 -0.798 5.216 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.740 -0.398 6.361 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.504 -2.079 5.927 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.254 0.591 7.713 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.152 -0.509 9.777 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.248 -4.088 7.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.159 -3.046 10.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.650 -5.808 8.879 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.127 -5.292 10.740 1.00 0.00 H new ATOM 522 N ALA A 324 -7.142 -1.167 2.562 1.00 0.00 N ATOM 523 CA ALA A 324 -7.334 -1.969 1.359 1.00 0.00 C ATOM 524 C ALA A 324 -6.174 -2.937 1.199 1.00 0.00 C ATOM 525 O ALA A 324 -5.167 -2.607 0.575 1.00 0.00 O ATOM 526 CB ALA A 324 -7.452 -1.074 0.133 1.00 0.00 C ATOM 0 H ALA A 324 -6.787 -0.226 2.392 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.260 -2.536 1.456 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.595 -1.690 -0.755 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.304 -0.405 0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.541 -0.485 0.023 1.00 0.00 H new ATOM 532 N LEU A 325 -6.304 -4.117 1.800 1.00 0.00 N ATOM 533 CA LEU A 325 -5.245 -5.120 1.758 1.00 0.00 C ATOM 534 C LEU A 325 -4.768 -5.403 0.346 1.00 0.00 C ATOM 535 O LEU A 325 -5.152 -6.397 -0.271 1.00 0.00 O ATOM 536 CB LEU A 325 -5.680 -6.404 2.454 1.00 0.00 C ATOM 537 CG LEU A 325 -4.520 -7.233 2.981 1.00 0.00 C ATOM 538 CD1 LEU A 325 -3.870 -6.505 4.134 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.988 -8.618 3.398 1.00 0.00 C ATOM 0 H LEU A 325 -7.133 -4.402 2.322 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.396 -4.704 2.300 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.342 -6.152 3.283 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -6.259 -7.008 1.756 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.784 -7.366 2.188 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -3.037 -7.097 4.515 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -3.502 -5.538 3.792 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -4.601 -6.355 4.928 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -4.140 -9.192 3.771 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -5.739 -8.527 4.183 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -5.422 -9.129 2.539 1.00 0.00 H new