USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=9 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 305 CYS SG : rot -138:sc= -2.7 USER MOD Set 1.2: A 308 CYS SG : rot -76:sc= -0.245 USER MOD Set 1.3: A 319 CYS SG : rot 173:sc= -0.0565 USER MOD Set 1.4: A 322 CYS SG : rot -81:sc= -2.76! USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 304 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 306 THR OG1 : rot 180:sc= 0 USER MOD Single : A 307 SER OG : rot 180:sc= 0 USER MOD Single : A 309 ASN : amide:sc= -0.12 K(o=-0.12,f=-0.87) USER MOD Single : A 311 MET CE :methyl 158:sc= -3.43! (180deg=-4.26!) USER MOD Single : A 312 ASN : amide:sc= -1.15 K(o=-1.1,f=-6.6!) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 318 HIS : no HD1:sc= -10.9! C(o=-11!,f=-9.9!) USER MOD Single : A 320 ASN : amide:sc=-0.00248 X(o=-0.0025,f=0) USER MOD ----------------------------------------------------------------- ATOM 164 N ASP A 301 9.945 1.292 -2.587 1.00 0.00 N ATOM 165 CA ASP A 301 9.391 -0.054 -2.484 1.00 0.00 C ATOM 166 C ASP A 301 7.902 -0.029 -2.140 1.00 0.00 C ATOM 167 O ASP A 301 7.235 -1.062 -2.172 1.00 0.00 O ATOM 168 CB ASP A 301 10.153 -0.857 -1.428 1.00 0.00 C ATOM 169 CG ASP A 301 10.153 -2.345 -1.720 1.00 0.00 C ATOM 170 OD1 ASP A 301 10.071 -2.717 -2.910 1.00 0.00 O ATOM 171 OD2 ASP A 301 10.233 -3.139 -0.760 1.00 0.00 O ATOM 0 HA ASP A 301 9.502 -0.531 -3.458 1.00 0.00 H new ATOM 0 HB2 ASP A 301 11.182 -0.500 -1.377 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.705 -0.682 -0.450 1.00 0.00 H new ATOM 176 N TYR A 302 7.385 1.150 -1.802 1.00 0.00 N ATOM 177 CA TYR A 302 5.979 1.291 -1.445 1.00 0.00 C ATOM 178 C TYR A 302 5.069 0.822 -2.567 1.00 0.00 C ATOM 179 O TYR A 302 5.530 0.478 -3.656 1.00 0.00 O ATOM 180 CB TYR A 302 5.663 2.748 -1.122 1.00 0.00 C ATOM 181 CG TYR A 302 6.112 3.153 0.254 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.243 2.586 0.814 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.403 4.089 0.998 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.666 2.930 2.071 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.822 4.446 2.265 1.00 0.00 C ATOM 186 CZ TYR A 302 6.956 3.863 2.799 1.00 0.00 C ATOM 187 OH TYR A 302 7.376 4.213 4.061 1.00 0.00 O ATOM 0 H TYR A 302 7.919 2.019 -1.768 1.00 0.00 H new ATOM 0 HA TYR A 302 5.799 0.667 -0.569 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.144 3.391 -1.859 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.589 2.910 -1.210 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.804 1.857 0.248 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.515 4.542 0.581 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.551 2.473 2.490 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.267 5.176 2.835 1.00 0.00 H new ATOM 0 HH TYR A 302 6.766 4.882 4.435 1.00 0.00 H new ATOM 197 N TRP A 303 3.769 0.839 -2.303 1.00 0.00 N ATOM 198 CA TRP A 303 2.791 0.446 -3.301 1.00 0.00 C ATOM 199 C TRP A 303 1.644 1.441 -3.341 1.00 0.00 C ATOM 200 O TRP A 303 1.487 2.264 -2.436 1.00 0.00 O ATOM 201 CB TRP A 303 2.262 -0.967 -3.050 1.00 0.00 C ATOM 202 CG TRP A 303 1.795 -1.228 -1.646 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.532 -1.717 -0.600 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.468 -1.032 -1.146 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.735 -1.843 0.517 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.466 -1.427 0.205 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.720 -0.560 -1.711 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.682 -1.366 0.995 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -1.855 -0.498 -0.923 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.829 -0.900 0.415 1.00 0.00 C ATOM 0 H TRP A 303 3.371 1.121 -1.407 1.00 0.00 H new ATOM 0 HA TRP A 303 3.292 0.444 -4.269 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.434 -1.156 -3.734 1.00 0.00 H new ATOM 0 HB3 TRP A 303 3.047 -1.682 -3.295 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.582 -1.967 -0.644 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.039 -2.189 1.427 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -0.751 -0.249 -2.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.665 -1.676 2.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -2.778 -0.132 -1.349 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.733 -0.841 1.003 1.00 0.00 H new ATOM 221 N LYS A 304 0.857 1.368 -4.403 1.00 0.00 N ATOM 222 CA LYS A 304 -0.273 2.276 -4.577 1.00 0.00 C ATOM 223 C LYS A 304 -1.597 1.577 -4.308 1.00 0.00 C ATOM 224 O LYS A 304 -1.953 0.611 -4.983 1.00 0.00 O ATOM 225 CB LYS A 304 -0.279 2.864 -5.988 1.00 0.00 C ATOM 226 CG LYS A 304 -1.391 3.878 -6.215 1.00 0.00 C ATOM 227 CD LYS A 304 -0.932 5.291 -5.893 1.00 0.00 C ATOM 228 CE LYS A 304 -0.277 5.952 -7.095 1.00 0.00 C ATOM 229 NZ LYS A 304 -0.388 7.436 -7.041 1.00 0.00 N ATOM 0 H LYS A 304 0.977 0.692 -5.157 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.157 3.082 -3.852 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.682 3.341 -6.179 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -0.382 2.055 -6.711 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -1.722 3.830 -7.252 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.250 3.623 -5.594 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.785 5.887 -5.569 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -0.227 5.265 -5.062 1.00 0.00 H new ATOM 0 HE2 LYS A 304 0.774 5.668 -7.138 1.00 0.00 H new ATOM 0 HE3 LYS A 304 -0.743 5.586 -8.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 0.071 7.849 -7.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -1.391 7.709 -7.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 0.079 7.788 -6.181 1.00 0.00 H new ATOM 243 N CYS A 305 -2.324 2.083 -3.323 1.00 0.00 N ATOM 244 CA CYS A 305 -3.620 1.523 -2.963 1.00 0.00 C ATOM 245 C CYS A 305 -4.640 1.791 -4.070 1.00 0.00 C ATOM 246 O CYS A 305 -4.866 2.935 -4.459 1.00 0.00 O ATOM 247 CB CYS A 305 -4.075 2.109 -1.623 1.00 0.00 C ATOM 248 SG CYS A 305 -5.764 1.690 -1.144 1.00 0.00 S ATOM 0 H CYS A 305 -2.038 2.882 -2.757 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.534 0.442 -2.853 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.396 1.765 -0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -3.984 3.194 -1.668 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.350 2.742 -0.655 1.00 0.00 H new ATOM 254 N THR A 306 -5.232 0.718 -4.592 1.00 0.00 N ATOM 255 CA THR A 306 -6.205 0.820 -5.681 1.00 0.00 C ATOM 256 C THR A 306 -7.519 1.459 -5.235 1.00 0.00 C ATOM 257 O THR A 306 -8.387 1.738 -6.062 1.00 0.00 O ATOM 258 CB THR A 306 -6.481 -0.565 -6.268 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.199 -1.366 -5.348 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.222 -1.316 -6.646 1.00 0.00 C ATOM 0 H THR A 306 -5.055 -0.236 -4.278 1.00 0.00 H new ATOM 0 HA THR A 306 -5.767 1.468 -6.440 1.00 0.00 H new ATOM 0 HB THR A 306 -7.063 -0.385 -7.172 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.367 -2.247 -5.743 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.489 -2.290 -7.056 1.00 0.00 H new ATOM 0 HG22 THR A 306 -4.669 -0.747 -7.393 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.600 -1.452 -5.761 1.00 0.00 H new ATOM 268 N SER A 307 -7.669 1.685 -3.938 1.00 0.00 N ATOM 269 CA SER A 307 -8.885 2.286 -3.410 1.00 0.00 C ATOM 270 C SER A 307 -8.807 3.807 -3.448 1.00 0.00 C ATOM 271 O SER A 307 -9.432 4.452 -4.290 1.00 0.00 O ATOM 272 CB SER A 307 -9.131 1.808 -1.976 1.00 0.00 C ATOM 273 OG SER A 307 -10.369 1.126 -1.872 1.00 0.00 O ATOM 0 H SER A 307 -6.966 1.462 -3.233 1.00 0.00 H new ATOM 0 HA SER A 307 -9.718 1.972 -4.039 1.00 0.00 H new ATOM 0 HB2 SER A 307 -8.321 1.148 -1.665 1.00 0.00 H new ATOM 0 HB3 SER A 307 -9.124 2.662 -1.298 1.00 0.00 H new ATOM 0 HG SER A 307 -10.502 0.829 -0.948 1.00 0.00 H new ATOM 279 N CYS A 308 -8.046 4.372 -2.522 1.00 0.00 N ATOM 280 CA CYS A 308 -7.893 5.823 -2.437 1.00 0.00 C ATOM 281 C CYS A 308 -6.629 6.316 -3.145 1.00 0.00 C ATOM 282 O CYS A 308 -6.355 7.517 -3.159 1.00 0.00 O ATOM 283 CB CYS A 308 -7.888 6.282 -0.975 1.00 0.00 C ATOM 284 SG CYS A 308 -6.887 5.258 0.130 1.00 0.00 S ATOM 0 H CYS A 308 -7.524 3.851 -1.818 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.749 6.262 -2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.521 7.308 -0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.914 6.294 -0.608 1.00 0.00 H new ATOM 0 HG CYS A 308 -7.520 4.152 0.389 1.00 0.00 H new ATOM 290 N ASN A 309 -5.858 5.400 -3.731 1.00 0.00 N ATOM 291 CA ASN A 309 -4.632 5.778 -4.429 1.00 0.00 C ATOM 292 C ASN A 309 -3.580 6.281 -3.446 1.00 0.00 C ATOM 293 O ASN A 309 -2.750 7.122 -3.786 1.00 0.00 O ATOM 294 CB ASN A 309 -4.925 6.853 -5.480 1.00 0.00 C ATOM 295 CG ASN A 309 -4.463 6.448 -6.866 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.530 5.276 -7.237 1.00 0.00 O ATOM 297 ND2 ASN A 309 -3.989 7.418 -7.639 1.00 0.00 N ATOM 0 H ASN A 309 -6.059 4.400 -3.736 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.241 4.892 -4.929 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -5.996 7.054 -5.501 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.432 7.782 -5.193 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -3.662 7.205 -8.581 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -3.952 8.376 -7.290 1.00 0.00 H new ATOM 304 N GLU A 310 -3.619 5.754 -2.226 1.00 0.00 N ATOM 305 CA GLU A 310 -2.665 6.147 -1.196 1.00 0.00 C ATOM 306 C GLU A 310 -1.377 5.349 -1.329 1.00 0.00 C ATOM 307 O GLU A 310 -1.357 4.282 -1.940 1.00 0.00 O ATOM 308 CB GLU A 310 -3.262 5.933 0.197 1.00 0.00 C ATOM 309 CG GLU A 310 -2.793 6.950 1.224 1.00 0.00 C ATOM 310 CD GLU A 310 -3.801 8.060 1.446 1.00 0.00 C ATOM 311 OE1 GLU A 310 -5.014 7.797 1.306 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.378 9.192 1.762 1.00 0.00 O ATOM 0 H GLU A 310 -4.300 5.055 -1.927 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.441 7.206 -1.328 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.349 5.975 0.127 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -3.003 4.933 0.544 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.601 6.444 2.170 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.848 7.383 0.896 1.00 0.00 H new ATOM 319 N MET A 311 -0.302 5.866 -0.747 1.00 0.00 N ATOM 320 CA MET A 311 0.981 5.189 -0.798 1.00 0.00 C ATOM 321 C MET A 311 1.232 4.454 0.510 1.00 0.00 C ATOM 322 O MET A 311 0.908 4.955 1.587 1.00 0.00 O ATOM 323 CB MET A 311 2.104 6.193 -1.067 1.00 0.00 C ATOM 324 CG MET A 311 2.110 6.730 -2.491 1.00 0.00 C ATOM 325 SD MET A 311 3.703 6.523 -3.312 1.00 0.00 S ATOM 326 CE MET A 311 4.050 4.805 -2.948 1.00 0.00 C ATOM 0 H MET A 311 -0.296 6.749 -0.237 1.00 0.00 H new ATOM 0 HA MET A 311 0.964 4.465 -1.613 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.008 7.028 -0.373 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.063 5.717 -0.863 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.340 6.220 -3.070 1.00 0.00 H new ATOM 0 HG3 MET A 311 1.849 7.788 -2.476 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.761 4.415 -3.676 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.474 4.724 -1.947 1.00 0.00 H new ATOM 0 HE3 MET A 311 3.126 4.229 -2.999 1.00 0.00 H new ATOM 336 N ASN A 312 1.798 3.260 0.411 1.00 0.00 N ATOM 337 CA ASN A 312 2.075 2.454 1.591 1.00 0.00 C ATOM 338 C ASN A 312 3.387 1.700 1.437 1.00 0.00 C ATOM 339 O ASN A 312 3.823 1.427 0.321 1.00 0.00 O ATOM 340 CB ASN A 312 0.936 1.466 1.821 1.00 0.00 C ATOM 341 CG ASN A 312 -0.406 2.156 1.976 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.763 2.608 3.064 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.159 2.238 0.884 1.00 0.00 N ATOM 0 H ASN A 312 2.074 2.829 -0.471 1.00 0.00 H new ATOM 0 HA ASN A 312 2.159 3.120 2.450 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.889 0.769 0.984 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.144 0.877 2.714 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.073 2.690 0.927 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -0.823 1.849 0.003 1.00 0.00 H new ATOM 350 N PRO A 313 4.035 1.342 2.555 1.00 0.00 N ATOM 351 CA PRO A 313 5.296 0.614 2.520 1.00 0.00 C ATOM 352 C PRO A 313 5.096 -0.873 2.274 1.00 0.00 C ATOM 353 O PRO A 313 3.972 -1.370 2.281 1.00 0.00 O ATOM 354 CB PRO A 313 5.870 0.856 3.912 1.00 0.00 C ATOM 355 CG PRO A 313 4.672 0.965 4.783 1.00 0.00 C ATOM 356 CD PRO A 313 3.596 1.610 3.939 1.00 0.00 C ATOM 0 HA PRO A 313 5.945 0.948 1.710 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.517 0.036 4.225 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.470 1.765 3.943 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.355 -0.017 5.134 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.886 1.566 5.667 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.616 1.178 4.140 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.519 2.679 4.136 1.00 0.00 H new ATOM 364 N PRO A 314 6.196 -1.596 2.037 1.00 0.00 N ATOM 365 CA PRO A 314 6.161 -3.034 1.780 1.00 0.00 C ATOM 366 C PRO A 314 5.908 -3.868 3.038 1.00 0.00 C ATOM 367 O PRO A 314 5.502 -5.027 2.946 1.00 0.00 O ATOM 368 CB PRO A 314 7.547 -3.327 1.209 1.00 0.00 C ATOM 369 CG PRO A 314 8.431 -2.268 1.769 1.00 0.00 C ATOM 370 CD PRO A 314 7.569 -1.054 1.990 1.00 0.00 C ATOM 0 HA PRO A 314 5.341 -3.299 1.112 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.890 -4.320 1.498 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.538 -3.297 0.119 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.883 -2.597 2.705 1.00 0.00 H new ATOM 0 HG3 PRO A 314 9.247 -2.043 1.083 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.829 -0.543 2.917 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.685 -0.330 1.184 1.00 0.00 H new ATOM 378 N LEU A 315 6.169 -3.289 4.211 1.00 0.00 N ATOM 379 CA LEU A 315 5.986 -4.013 5.473 1.00 0.00 C ATOM 380 C LEU A 315 4.562 -4.552 5.617 1.00 0.00 C ATOM 381 O LEU A 315 4.366 -5.732 5.910 1.00 0.00 O ATOM 382 CB LEU A 315 6.336 -3.119 6.668 1.00 0.00 C ATOM 383 CG LEU A 315 7.645 -2.337 6.533 1.00 0.00 C ATOM 384 CD1 LEU A 315 7.438 -0.876 6.906 1.00 0.00 C ATOM 385 CD2 LEU A 315 8.731 -2.960 7.398 1.00 0.00 C ATOM 0 H LEU A 315 6.504 -2.331 4.315 1.00 0.00 H new ATOM 0 HA LEU A 315 6.666 -4.865 5.458 1.00 0.00 H new ATOM 0 HB2 LEU A 315 5.522 -2.411 6.823 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.392 -3.740 7.562 1.00 0.00 H new ATOM 0 HG LEU A 315 7.965 -2.383 5.492 1.00 0.00 H new ATOM 0 HD11 LEU A 315 8.380 -0.337 6.804 1.00 0.00 H new ATOM 0 HD12 LEU A 315 6.693 -0.434 6.244 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.092 -0.809 7.938 1.00 0.00 H new ATOM 0 HD21 LEU A 315 9.654 -2.391 7.289 1.00 0.00 H new ATOM 0 HD22 LEU A 315 8.417 -2.946 8.442 1.00 0.00 H new ATOM 0 HD23 LEU A 315 8.901 -3.990 7.084 1.00 0.00 H new ATOM 397 N PRO A 316 3.545 -3.699 5.408 1.00 0.00 N ATOM 398 CA PRO A 316 2.149 -4.088 5.512 1.00 0.00 C ATOM 399 C PRO A 316 1.586 -4.567 4.180 1.00 0.00 C ATOM 400 O PRO A 316 2.333 -4.830 3.238 1.00 0.00 O ATOM 401 CB PRO A 316 1.465 -2.789 5.935 1.00 0.00 C ATOM 402 CG PRO A 316 2.343 -1.683 5.433 1.00 0.00 C ATOM 403 CD PRO A 316 3.674 -2.285 5.050 1.00 0.00 C ATOM 0 HA PRO A 316 2.001 -4.918 6.203 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.464 -2.718 5.509 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.355 -2.740 7.018 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.885 -1.192 4.574 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.475 -0.922 6.202 1.00 0.00 H new ATOM 0 HD2 PRO A 316 3.876 -2.160 3.986 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.495 -1.811 5.588 1.00 0.00 H new ATOM 411 N SER A 317 0.264 -4.670 4.107 1.00 0.00 N ATOM 412 CA SER A 317 -0.394 -5.107 2.885 1.00 0.00 C ATOM 413 C SER A 317 -1.563 -4.188 2.536 1.00 0.00 C ATOM 414 O SER A 317 -1.754 -3.843 1.371 1.00 0.00 O ATOM 415 CB SER A 317 -0.864 -6.555 3.016 1.00 0.00 C ATOM 416 OG SER A 317 0.032 -7.441 2.368 1.00 0.00 O ATOM 0 H SER A 317 -0.370 -4.457 4.877 1.00 0.00 H new ATOM 0 HA SER A 317 0.330 -5.054 2.072 1.00 0.00 H new ATOM 0 HB2 SER A 317 -0.945 -6.821 4.070 1.00 0.00 H new ATOM 0 HB3 SER A 317 -1.859 -6.658 2.584 1.00 0.00 H new ATOM 0 HG SER A 317 -0.289 -8.362 2.467 1.00 0.00 H new ATOM 422 N HIS A 318 -2.337 -3.770 3.543 1.00 0.00 N ATOM 423 CA HIS A 318 -3.460 -2.870 3.290 1.00 0.00 C ATOM 424 C HIS A 318 -3.050 -1.430 3.498 1.00 0.00 C ATOM 425 O HIS A 318 -2.097 -1.125 4.214 1.00 0.00 O ATOM 426 CB HIS A 318 -4.710 -3.164 4.141 1.00 0.00 C ATOM 427 CG HIS A 318 -4.473 -3.892 5.413 1.00 0.00 C ATOM 428 ND1 HIS A 318 -5.275 -4.922 5.845 1.00 0.00 N ATOM 429 CD2 HIS A 318 -3.532 -3.726 6.350 1.00 0.00 C ATOM 430 CE1 HIS A 318 -4.833 -5.362 7.003 1.00 0.00 C ATOM 431 NE2 HIS A 318 -3.770 -4.652 7.338 1.00 0.00 N ATOM 0 H HIS A 318 -2.209 -4.035 4.520 1.00 0.00 H new ATOM 0 HA HIS A 318 -3.735 -3.046 2.250 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -5.199 -2.218 4.372 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -5.408 -3.744 3.538 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.733 -2.999 6.333 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -5.265 -6.166 7.581 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -3.218 -4.771 8.188 1.00 0.00 H new ATOM 440 N CYS A 319 -3.792 -0.558 2.853 1.00 0.00 N ATOM 441 CA CYS A 319 -3.547 0.871 2.928 1.00 0.00 C ATOM 442 C CYS A 319 -3.720 1.370 4.361 1.00 0.00 C ATOM 443 O CYS A 319 -4.620 0.928 5.078 1.00 0.00 O ATOM 444 CB CYS A 319 -4.491 1.599 1.968 1.00 0.00 C ATOM 445 SG CYS A 319 -4.640 3.381 2.245 1.00 0.00 S ATOM 0 H CYS A 319 -4.582 -0.816 2.262 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.519 1.079 2.631 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.146 1.433 0.948 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.481 1.150 2.046 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.336 3.913 1.285 1.00 0.00 H new ATOM 450 N ASN A 320 -2.847 2.287 4.770 1.00 0.00 N ATOM 451 CA ASN A 320 -2.885 2.843 6.122 1.00 0.00 C ATOM 452 C ASN A 320 -3.957 3.921 6.269 1.00 0.00 C ATOM 453 O ASN A 320 -3.816 4.840 7.076 1.00 0.00 O ATOM 454 CB ASN A 320 -1.517 3.419 6.491 1.00 0.00 C ATOM 455 CG ASN A 320 -0.629 2.404 7.186 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.210 2.606 8.325 1.00 0.00 O ATOM 457 ND2 ASN A 320 -0.339 1.304 6.501 1.00 0.00 N ATOM 0 H ASN A 320 -2.102 2.662 4.183 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.138 2.030 6.802 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.020 3.774 5.588 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.653 4.283 7.141 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.253 0.585 6.917 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -0.708 1.178 5.559 1.00 0.00 H new ATOM 464 N ARG A 321 -5.030 3.800 5.497 1.00 0.00 N ATOM 465 CA ARG A 321 -6.127 4.754 5.552 1.00 0.00 C ATOM 466 C ARG A 321 -7.457 4.027 5.407 1.00 0.00 C ATOM 467 O ARG A 321 -8.323 4.110 6.277 1.00 0.00 O ATOM 468 CB ARG A 321 -5.977 5.803 4.449 1.00 0.00 C ATOM 469 CG ARG A 321 -4.662 6.563 4.508 1.00 0.00 C ATOM 470 CD ARG A 321 -4.881 8.069 4.551 1.00 0.00 C ATOM 471 NE ARG A 321 -4.661 8.617 5.889 1.00 0.00 N ATOM 472 CZ ARG A 321 -5.627 8.810 6.785 1.00 0.00 C ATOM 473 NH1 ARG A 321 -6.886 8.496 6.502 1.00 0.00 N ATOM 474 NH2 ARG A 321 -5.333 9.319 7.974 1.00 0.00 N ATOM 0 H ARG A 321 -5.163 3.046 4.823 1.00 0.00 H new ATOM 0 HA ARG A 321 -6.103 5.260 6.517 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -6.061 5.313 3.479 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.801 6.513 4.520 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -4.102 6.252 5.390 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.056 6.308 3.639 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -4.206 8.554 3.845 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -5.897 8.297 4.228 1.00 0.00 H new ATOM 0 HE ARG A 321 -3.708 8.867 6.152 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -7.121 8.103 5.591 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -7.618 8.648 7.196 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -4.369 9.562 8.201 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -6.071 9.468 8.662 1.00 0.00 H new ATOM 488 N CYS A 322 -7.605 3.309 4.300 1.00 0.00 N ATOM 489 CA CYS A 322 -8.820 2.555 4.031 1.00 0.00 C ATOM 490 C CYS A 322 -8.651 1.079 4.400 1.00 0.00 C ATOM 491 O CYS A 322 -9.633 0.344 4.506 1.00 0.00 O ATOM 492 CB CYS A 322 -9.208 2.692 2.555 1.00 0.00 C ATOM 493 SG CYS A 322 -8.178 1.734 1.419 1.00 0.00 S ATOM 0 H CYS A 322 -6.894 3.234 3.572 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.618 2.966 4.650 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.246 2.381 2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -9.155 3.744 2.274 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.076 2.381 1.182 1.00 0.00 H new ATOM 498 N TRP A 323 -7.401 0.646 4.591 1.00 0.00 N ATOM 499 CA TRP A 323 -7.115 -0.740 4.941 1.00 0.00 C ATOM 500 C TRP A 323 -7.394 -1.676 3.765 1.00 0.00 C ATOM 501 O TRP A 323 -7.805 -2.820 3.956 1.00 0.00 O ATOM 502 CB TRP A 323 -7.928 -1.173 6.165 1.00 0.00 C ATOM 503 CG TRP A 323 -7.088 -1.386 7.387 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.305 -0.460 8.017 1.00 0.00 C ATOM 505 CD2 TRP A 323 -6.945 -2.604 8.128 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.685 -1.029 9.103 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.062 -2.344 9.193 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.479 -3.889 7.994 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.700 -3.321 10.117 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.120 -4.858 8.912 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.239 -4.570 9.962 1.00 0.00 C ATOM 0 H TRP A 323 -6.575 1.238 4.508 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.055 -0.805 5.186 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.682 -0.416 6.378 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.459 -2.096 5.932 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.190 0.568 7.707 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.047 -0.550 9.739 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.160 -4.120 7.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.019 -3.102 10.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.526 -5.854 8.818 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -5.980 -5.349 10.664 1.00 0.00 H new ATOM 522 N ALA A 324 -7.142 -1.192 2.550 1.00 0.00 N ATOM 523 CA ALA A 324 -7.344 -2.000 1.352 1.00 0.00 C ATOM 524 C ALA A 324 -6.169 -2.949 1.170 1.00 0.00 C ATOM 525 O ALA A 324 -5.178 -2.599 0.529 1.00 0.00 O ATOM 526 CB ALA A 324 -7.502 -1.111 0.127 1.00 0.00 C ATOM 0 H ALA A 324 -6.799 -0.248 2.371 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.258 -2.582 1.469 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.652 -1.732 -0.756 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.364 -0.457 0.261 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.604 -0.507 -0.002 1.00 0.00 H new ATOM 532 N LEU A 325 -6.266 -4.132 1.773 1.00 0.00 N ATOM 533 CA LEU A 325 -5.189 -5.114 1.711 1.00 0.00 C ATOM 534 C LEU A 325 -4.722 -5.387 0.292 1.00 0.00 C ATOM 535 O LEU A 325 -5.106 -6.380 -0.325 1.00 0.00 O ATOM 536 CB LEU A 325 -5.589 -6.410 2.407 1.00 0.00 C ATOM 537 CG LEU A 325 -4.401 -7.220 2.907 1.00 0.00 C ATOM 538 CD1 LEU A 325 -3.765 -6.499 4.074 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.821 -8.630 3.292 1.00 0.00 C ATOM 0 H LEU A 325 -7.080 -4.432 2.310 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.343 -4.679 2.242 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.240 -6.175 3.250 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -6.170 -7.020 1.716 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.669 -7.314 2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.913 -7.074 4.437 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -3.427 -5.514 3.753 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -4.496 -6.388 4.875 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.952 -9.185 3.645 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -5.568 -8.584 4.084 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -5.244 -9.134 2.423 1.00 0.00 H new