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= -0.79 K(o=-0.82,f=-4.2!) USER MOD Set 1.2: A 320 ASN : amide:sc= -0.0253 X(o=-0.82,f=-0.95) USER MOD Set 2.1: A 305 CYS SG : rot -130:sc= -1.16 USER MOD Set 2.2: A 307 SER OG : rot 180:sc= 0 USER MOD Set 2.3: A 308 CYS SG : rot 180:sc= 0.21 USER MOD Set 2.4: A 319 CYS SG : rot 176:sc= 0.0475 USER MOD Set 2.5: A 322 CYS SG : rot -115:sc= -4.08! USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 304 LYS NZ :NH3+ -146:sc= 1.11 (180deg=0.267) USER MOD Single : A 306 THR OG1 : rot 180:sc= 0.0266 USER MOD Single : A 309 ASN : amide:sc= -0.636 K(o=-0.64,f=-1.2) USER MOD Single : A 311 MET CE :methyl 156:sc= -3.89! (180deg=-5.12!) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 318 HIS :FLIP no HD1:sc= -10.2! C(o=-14!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 164 N ASP A 301 9.892 1.103 -2.910 1.00 0.00 N ATOM 165 CA ASP A 301 9.319 -0.234 -2.782 1.00 0.00 C ATOM 166 C ASP A 301 7.841 -0.180 -2.388 1.00 0.00 C ATOM 167 O ASP A 301 7.155 -1.201 -2.399 1.00 0.00 O ATOM 168 CB ASP A 301 10.102 -1.046 -1.749 1.00 0.00 C ATOM 169 CG ASP A 301 11.537 -1.286 -2.172 1.00 0.00 C ATOM 170 OD1 ASP A 301 11.778 -1.457 -3.386 1.00 0.00 O ATOM 171 OD2 ASP A 301 12.422 -1.305 -1.290 1.00 0.00 O ATOM 0 HA ASP A 301 9.390 -0.718 -3.756 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.090 -0.521 -0.794 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.607 -2.004 -1.593 1.00 0.00 H new ATOM 176 N TYR A 302 7.359 1.008 -2.035 1.00 0.00 N ATOM 177 CA TYR A 302 5.969 1.180 -1.631 1.00 0.00 C ATOM 178 C TYR A 302 5.011 0.699 -2.710 1.00 0.00 C ATOM 179 O TYR A 302 5.432 0.304 -3.798 1.00 0.00 O ATOM 180 CB TYR A 302 5.689 2.648 -1.331 1.00 0.00 C ATOM 181 CG TYR A 302 6.168 3.063 0.031 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.333 2.528 0.554 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.457 3.974 0.799 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.782 2.880 1.800 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.901 4.338 2.055 1.00 0.00 C ATOM 186 CZ TYR A 302 7.065 3.788 2.553 1.00 0.00 C ATOM 187 OH TYR A 302 7.513 4.147 3.804 1.00 0.00 O ATOM 0 H TYR A 302 7.911 1.865 -2.021 1.00 0.00 H new ATOM 0 HA TYR A 302 5.810 0.580 -0.735 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.173 3.268 -2.086 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.617 2.832 -1.406 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.899 1.819 -0.032 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.546 4.403 0.410 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.692 2.449 2.191 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.341 5.049 2.644 1.00 0.00 H new ATOM 0 HH TYR A 302 6.894 4.796 4.200 1.00 0.00 H new ATOM 197 N TRP A 303 3.718 0.757 -2.410 1.00 0.00 N ATOM 198 CA TRP A 303 2.704 0.351 -3.369 1.00 0.00 C ATOM 199 C TRP A 303 1.576 1.366 -3.418 1.00 0.00 C ATOM 200 O TRP A 303 1.474 2.243 -2.557 1.00 0.00 O ATOM 201 CB TRP A 303 2.152 -1.037 -3.044 1.00 0.00 C ATOM 202 CG TRP A 303 1.699 -1.207 -1.624 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.476 -1.478 -0.530 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.350 -1.135 -1.152 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.687 -1.570 0.595 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.376 -1.364 0.236 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.880 -0.896 -1.772 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.783 -1.360 1.012 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.025 -0.892 -1.001 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.974 -1.123 0.376 1.00 0.00 C ATOM 0 H TRP A 303 3.351 1.080 -1.515 1.00 0.00 H new ATOM 0 HA TRP A 303 3.178 0.304 -4.349 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.313 -1.245 -3.708 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.920 -1.780 -3.259 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.549 -1.601 -0.547 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.021 -1.760 1.540 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -0.933 -0.718 -2.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.743 -1.537 2.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -2.979 -0.707 -1.472 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.889 -1.115 0.949 1.00 0.00 H new ATOM 221 N LYS A 304 0.737 1.247 -4.436 1.00 0.00 N ATOM 222 CA LYS A 304 -0.384 2.163 -4.611 1.00 0.00 C ATOM 223 C LYS A 304 -1.711 1.474 -4.332 1.00 0.00 C ATOM 224 O LYS A 304 -2.132 0.584 -5.072 1.00 0.00 O ATOM 225 CB LYS A 304 -0.393 2.743 -6.026 1.00 0.00 C ATOM 226 CG LYS A 304 -1.553 3.695 -6.285 1.00 0.00 C ATOM 227 CD LYS A 304 -1.073 5.122 -6.497 1.00 0.00 C ATOM 228 CE LYS A 304 -0.450 5.693 -5.233 1.00 0.00 C ATOM 229 NZ LYS A 304 -0.528 7.179 -5.198 1.00 0.00 N ATOM 0 H LYS A 304 0.810 0.526 -5.154 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.258 2.973 -3.893 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.545 3.270 -6.200 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -0.437 1.925 -6.745 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.107 3.363 -7.163 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.244 3.665 -5.442 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -0.343 5.145 -7.306 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -1.911 5.747 -6.805 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -0.958 5.282 -4.360 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.593 5.383 -5.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 0.315 7.560 -4.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -0.574 7.547 -6.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -1.380 7.470 -4.677 1.00 0.00 H new ATOM 243 N CYS A 305 -2.370 1.901 -3.266 1.00 0.00 N ATOM 244 CA CYS A 305 -3.660 1.339 -2.887 1.00 0.00 C ATOM 245 C CYS A 305 -4.711 1.678 -3.947 1.00 0.00 C ATOM 246 O CYS A 305 -4.986 2.845 -4.217 1.00 0.00 O ATOM 247 CB CYS A 305 -4.043 1.854 -1.493 1.00 0.00 C ATOM 248 SG CYS A 305 -5.810 2.025 -1.162 1.00 0.00 S ATOM 0 H CYS A 305 -2.033 2.637 -2.645 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.601 0.252 -2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.619 1.178 -0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -3.572 2.826 -1.346 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.047 3.204 -0.667 1.00 0.00 H new ATOM 254 N THR A 306 -5.267 0.639 -4.567 1.00 0.00 N ATOM 255 CA THR A 306 -6.259 0.802 -5.632 1.00 0.00 C ATOM 256 C THR A 306 -7.573 1.405 -5.134 1.00 0.00 C ATOM 257 O THR A 306 -8.435 1.761 -5.938 1.00 0.00 O ATOM 258 CB THR A 306 -6.536 -0.545 -6.299 1.00 0.00 C ATOM 259 OG1 THR A 306 -6.715 -1.559 -5.327 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.428 -0.992 -7.228 1.00 0.00 C ATOM 0 H THR A 306 -5.046 -0.333 -4.349 1.00 0.00 H new ATOM 0 HA THR A 306 -5.835 1.501 -6.352 1.00 0.00 H new ATOM 0 HB THR A 306 -7.443 -0.395 -6.885 1.00 0.00 H new ATOM 0 HG1 THR A 306 -6.893 -2.413 -5.774 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.688 -1.955 -7.668 1.00 0.00 H new ATOM 0 HG22 THR A 306 -5.298 -0.255 -8.020 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.499 -1.089 -6.666 1.00 0.00 H new ATOM 268 N SER A 307 -7.735 1.514 -3.823 1.00 0.00 N ATOM 269 CA SER A 307 -8.958 2.068 -3.261 1.00 0.00 C ATOM 270 C SER A 307 -8.948 3.590 -3.320 1.00 0.00 C ATOM 271 O SER A 307 -9.655 4.197 -4.124 1.00 0.00 O ATOM 272 CB SER A 307 -9.146 1.595 -1.817 1.00 0.00 C ATOM 273 OG SER A 307 -10.472 1.827 -1.372 1.00 0.00 O ATOM 0 H SER A 307 -7.040 1.228 -3.133 1.00 0.00 H new ATOM 0 HA SER A 307 -9.795 1.710 -3.860 1.00 0.00 H new ATOM 0 HB2 SER A 307 -8.916 0.532 -1.747 1.00 0.00 H new ATOM 0 HB3 SER A 307 -8.444 2.116 -1.166 1.00 0.00 H new ATOM 0 HG SER A 307 -10.566 1.515 -0.448 1.00 0.00 H new ATOM 279 N CYS A 308 -8.145 4.200 -2.460 1.00 0.00 N ATOM 280 CA CYS A 308 -8.045 5.656 -2.407 1.00 0.00 C ATOM 281 C CYS A 308 -6.847 6.179 -3.202 1.00 0.00 C ATOM 282 O CYS A 308 -6.744 7.381 -3.448 1.00 0.00 O ATOM 283 CB CYS A 308 -7.964 6.140 -0.958 1.00 0.00 C ATOM 284 SG CYS A 308 -6.749 5.266 0.051 1.00 0.00 S ATOM 0 H CYS A 308 -7.552 3.712 -1.789 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.949 6.055 -2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.724 7.203 -0.955 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.946 6.034 -0.497 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.757 5.751 1.257 1.00 0.00 H new ATOM 290 N ASN A 309 -5.939 5.281 -3.591 1.00 0.00 N ATOM 291 CA ASN A 309 -4.747 5.666 -4.347 1.00 0.00 C ATOM 292 C ASN A 309 -3.668 6.195 -3.411 1.00 0.00 C ATOM 293 O ASN A 309 -2.906 7.095 -3.768 1.00 0.00 O ATOM 294 CB ASN A 309 -5.085 6.716 -5.411 1.00 0.00 C ATOM 295 CG ASN A 309 -4.467 6.393 -6.759 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.485 5.245 -7.202 1.00 0.00 O ATOM 297 ND2 ASN A 309 -3.916 7.407 -7.416 1.00 0.00 N ATOM 0 H ASN A 309 -6.007 4.282 -3.395 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.369 4.777 -4.852 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.168 6.786 -5.518 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.734 7.693 -5.078 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -3.484 7.250 -8.327 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -3.924 8.343 -7.010 1.00 0.00 H new ATOM 304 N GLU A 310 -3.605 5.623 -2.214 1.00 0.00 N ATOM 305 CA GLU A 310 -2.615 6.028 -1.223 1.00 0.00 C ATOM 306 C GLU A 310 -1.329 5.241 -1.404 1.00 0.00 C ATOM 307 O GLU A 310 -1.326 4.162 -1.997 1.00 0.00 O ATOM 308 CB GLU A 310 -3.151 5.810 0.195 1.00 0.00 C ATOM 309 CG GLU A 310 -2.637 6.821 1.208 1.00 0.00 C ATOM 310 CD GLU A 310 -3.440 8.107 1.206 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.456 8.173 1.929 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.051 9.048 0.483 1.00 0.00 O ATOM 0 H GLU A 310 -4.228 4.877 -1.906 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.409 7.089 -1.367 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.240 5.854 0.172 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.879 4.808 0.526 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.667 6.379 2.204 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.593 7.048 0.992 1.00 0.00 H new ATOM 319 N MET A 311 -0.239 5.778 -0.879 1.00 0.00 N ATOM 320 CA MET A 311 1.049 5.117 -0.969 1.00 0.00 C ATOM 321 C MET A 311 1.383 4.456 0.361 1.00 0.00 C ATOM 322 O MET A 311 1.175 5.042 1.424 1.00 0.00 O ATOM 323 CB MET A 311 2.139 6.119 -1.353 1.00 0.00 C ATOM 324 CG MET A 311 2.090 6.540 -2.815 1.00 0.00 C ATOM 325 SD MET A 311 3.646 6.256 -3.681 1.00 0.00 S ATOM 326 CE MET A 311 4.037 4.594 -3.140 1.00 0.00 C ATOM 0 H MET A 311 -0.223 6.671 -0.386 1.00 0.00 H new ATOM 0 HA MET A 311 0.999 4.352 -1.744 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.045 7.005 -0.725 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.115 5.681 -1.142 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.294 5.991 -3.319 1.00 0.00 H new ATOM 0 HG3 MET A 311 1.835 7.598 -2.875 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.692 4.118 -3.870 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.540 4.635 -2.174 1.00 0.00 H new ATOM 0 HE3 MET A 311 3.118 4.016 -3.046 1.00 0.00 H new ATOM 336 N ASN A 312 1.880 3.231 0.300 1.00 0.00 N ATOM 337 CA ASN A 312 2.217 2.490 1.507 1.00 0.00 C ATOM 338 C ASN A 312 3.506 1.707 1.329 1.00 0.00 C ATOM 339 O ASN A 312 3.893 1.384 0.208 1.00 0.00 O ATOM 340 CB ASN A 312 1.086 1.527 1.849 1.00 0.00 C ATOM 341 CG ASN A 312 -0.228 2.238 2.097 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.501 2.692 3.209 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.052 2.340 1.061 1.00 0.00 N ATOM 0 H ASN A 312 2.059 2.729 -0.570 1.00 0.00 H new ATOM 0 HA ASN A 312 2.357 3.206 2.317 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.961 0.814 1.034 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.358 0.953 2.735 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -1.951 2.809 1.169 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -0.786 1.949 0.157 1.00 0.00 H new ATOM 350 N PRO A 313 4.184 1.368 2.435 1.00 0.00 N ATOM 351 CA PRO A 313 5.419 0.602 2.377 1.00 0.00 C ATOM 352 C PRO A 313 5.146 -0.868 2.115 1.00 0.00 C ATOM 353 O PRO A 313 3.996 -1.306 2.114 1.00 0.00 O ATOM 354 CB PRO A 313 6.024 0.805 3.764 1.00 0.00 C ATOM 355 CG PRO A 313 4.846 0.977 4.652 1.00 0.00 C ATOM 356 CD PRO A 313 3.797 1.682 3.826 1.00 0.00 C ATOM 0 HA PRO A 313 6.077 0.923 1.570 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.628 -0.051 4.065 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.674 1.679 3.791 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.480 0.013 5.005 1.00 0.00 H new ATOM 0 HG3 PRO A 313 5.105 1.562 5.534 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.795 1.319 4.055 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.797 2.756 4.010 1.00 0.00 H new ATOM 364 N PRO A 314 6.201 -1.649 1.877 1.00 0.00 N ATOM 365 CA PRO A 314 6.084 -3.077 1.607 1.00 0.00 C ATOM 366 C PRO A 314 5.780 -3.893 2.864 1.00 0.00 C ATOM 367 O PRO A 314 5.310 -5.027 2.776 1.00 0.00 O ATOM 368 CB PRO A 314 7.451 -3.460 1.021 1.00 0.00 C ATOM 369 CG PRO A 314 8.225 -2.184 0.895 1.00 0.00 C ATOM 370 CD PRO A 314 7.600 -1.210 1.851 1.00 0.00 C ATOM 0 HA PRO A 314 5.253 -3.288 0.933 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.968 -4.166 1.670 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.337 -3.943 0.051 1.00 0.00 H new ATOM 0 HG2 PRO A 314 9.276 -2.343 1.135 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.185 -1.805 -0.126 1.00 0.00 H new ATOM 0 HD2 PRO A 314 8.059 -1.258 2.838 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.697 -0.181 1.504 1.00 0.00 H new ATOM 378 N LEU A 315 6.078 -3.324 4.033 1.00 0.00 N ATOM 379 CA LEU A 315 5.862 -4.021 5.301 1.00 0.00 C ATOM 380 C LEU A 315 4.422 -4.523 5.446 1.00 0.00 C ATOM 381 O LEU A 315 4.200 -5.709 5.692 1.00 0.00 O ATOM 382 CB LEU A 315 6.229 -3.114 6.478 1.00 0.00 C ATOM 383 CG LEU A 315 7.723 -2.799 6.607 1.00 0.00 C ATOM 384 CD1 LEU A 315 7.957 -1.295 6.580 1.00 0.00 C ATOM 385 CD2 LEU A 315 8.290 -3.403 7.884 1.00 0.00 C ATOM 0 H LEU A 315 6.468 -2.386 4.128 1.00 0.00 H new ATOM 0 HA LEU A 315 6.513 -4.895 5.305 1.00 0.00 H new ATOM 0 HB2 LEU A 315 5.682 -2.176 6.380 1.00 0.00 H new ATOM 0 HB3 LEU A 315 5.891 -3.585 7.401 1.00 0.00 H new ATOM 0 HG LEU A 315 8.241 -3.244 5.757 1.00 0.00 H new ATOM 0 HD11 LEU A 315 9.024 -1.091 6.673 1.00 0.00 H new ATOM 0 HD12 LEU A 315 7.590 -0.887 5.638 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.425 -0.829 7.409 1.00 0.00 H new ATOM 0 HD21 LEU A 315 9.352 -3.168 7.957 1.00 0.00 H new ATOM 0 HD22 LEU A 315 7.767 -2.989 8.746 1.00 0.00 H new ATOM 0 HD23 LEU A 315 8.158 -4.485 7.865 1.00 0.00 H new ATOM 397 N PRO A 316 3.421 -3.637 5.301 1.00 0.00 N ATOM 398 CA PRO A 316 2.015 -4.011 5.423 1.00 0.00 C ATOM 399 C PRO A 316 1.434 -4.523 4.112 1.00 0.00 C ATOM 400 O PRO A 316 2.165 -4.795 3.160 1.00 0.00 O ATOM 401 CB PRO A 316 1.358 -2.694 5.813 1.00 0.00 C ATOM 402 CG PRO A 316 2.164 -1.658 5.107 1.00 0.00 C ATOM 403 CD PRO A 316 3.570 -2.199 5.010 1.00 0.00 C ATOM 0 HA PRO A 316 1.860 -4.822 6.134 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.313 -2.664 5.504 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.376 -2.545 6.893 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.756 -1.458 4.116 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.148 -0.715 5.654 1.00 0.00 H new ATOM 0 HD2 PRO A 316 3.993 -2.034 4.019 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.234 -1.714 5.725 1.00 0.00 H new ATOM 411 N SER A 317 0.113 -4.640 4.069 1.00 0.00 N ATOM 412 CA SER A 317 -0.572 -5.107 2.872 1.00 0.00 C ATOM 413 C SER A 317 -1.707 -4.158 2.497 1.00 0.00 C ATOM 414 O SER A 317 -1.864 -3.805 1.331 1.00 0.00 O ATOM 415 CB SER A 317 -1.104 -6.523 3.080 1.00 0.00 C ATOM 416 OG SER A 317 -0.171 -7.489 2.627 1.00 0.00 O ATOM 0 H SER A 317 -0.505 -4.418 4.850 1.00 0.00 H new ATOM 0 HA SER A 317 0.144 -5.124 2.051 1.00 0.00 H new ATOM 0 HB2 SER A 317 -1.315 -6.684 4.137 1.00 0.00 H new ATOM 0 HB3 SER A 317 -2.046 -6.643 2.545 1.00 0.00 H new ATOM 0 HG SER A 317 -0.534 -8.388 2.773 1.00 0.00 H new ATOM 422 N HIS A 318 -2.484 -3.719 3.489 1.00 0.00 N ATOM 423 CA HIS A 318 -3.572 -2.784 3.218 1.00 0.00 C ATOM 424 C HIS A 318 -3.107 -1.359 3.432 1.00 0.00 C ATOM 425 O HIS A 318 -2.159 -1.098 4.172 1.00 0.00 O ATOM 426 CB HIS A 318 -4.836 -3.027 4.068 1.00 0.00 C ATOM 427 CG HIS A 318 -4.641 -3.814 5.315 1.00 0.00 C ATOM 428 ND1 HIS A 318 -3.657 -3.780 6.221 1.00 0.00 N flip ATOM 429 CD2 HIS A 318 -5.544 -4.751 5.760 1.00 0.00 C flip ATOM 430 CE1 HIS A 318 -3.967 -4.691 7.202 1.00 0.00 C flip ATOM 431 NE2 HIS A 318 -5.117 -5.264 6.895 1.00 0.00 N flip ATOM 0 H HIS A 318 -2.382 -3.990 4.467 1.00 0.00 H new ATOM 0 HA HIS A 318 -3.848 -2.954 2.177 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -5.262 -2.060 4.335 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -5.573 -3.540 3.450 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -6.460 -5.023 5.257 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -3.371 -4.903 8.077 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -5.593 -5.981 7.443 1.00 0.00 H new ATOM 440 N CYS A 319 -3.793 -0.444 2.776 1.00 0.00 N ATOM 441 CA CYS A 319 -3.481 0.967 2.877 1.00 0.00 C ATOM 442 C CYS A 319 -3.590 1.426 4.330 1.00 0.00 C ATOM 443 O CYS A 319 -4.509 1.034 5.049 1.00 0.00 O ATOM 444 CB CYS A 319 -4.428 1.745 1.962 1.00 0.00 C ATOM 445 SG CYS A 319 -4.620 3.501 2.351 1.00 0.00 S ATOM 0 H CYS A 319 -4.578 -0.657 2.161 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.456 1.154 2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.070 1.655 0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.410 1.273 1.999 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.383 4.062 1.460 1.00 0.00 H new ATOM 450 N ASN A 320 -2.633 2.241 4.759 1.00 0.00 N ATOM 451 CA ASN A 320 -2.600 2.741 6.133 1.00 0.00 C ATOM 452 C ASN A 320 -3.594 3.882 6.352 1.00 0.00 C ATOM 453 O ASN A 320 -3.309 4.831 7.081 1.00 0.00 O ATOM 454 CB ASN A 320 -1.188 3.209 6.488 1.00 0.00 C ATOM 455 CG ASN A 320 -0.197 2.062 6.544 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.257 1.218 7.439 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.723 2.026 5.587 1.00 0.00 N ATOM 0 H ASN A 320 -1.866 2.572 4.174 1.00 0.00 H new ATOM 0 HA ASN A 320 -2.890 1.918 6.786 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.854 3.939 5.751 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.208 3.716 7.453 1.00 0.00 H new ATOM 0 HD21 ASN A 320 1.417 1.278 5.574 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.736 2.746 4.865 1.00 0.00 H new ATOM 464 N ARG A 321 -4.762 3.778 5.729 1.00 0.00 N ATOM 465 CA ARG A 321 -5.800 4.789 5.865 1.00 0.00 C ATOM 466 C ARG A 321 -7.172 4.141 5.741 1.00 0.00 C ATOM 467 O ARG A 321 -7.997 4.218 6.651 1.00 0.00 O ATOM 468 CB ARG A 321 -5.640 5.874 4.796 1.00 0.00 C ATOM 469 CG ARG A 321 -4.299 6.590 4.839 1.00 0.00 C ATOM 470 CD ARG A 321 -4.228 7.581 5.990 1.00 0.00 C ATOM 471 NE ARG A 321 -3.041 7.376 6.818 1.00 0.00 N ATOM 472 CZ ARG A 321 -2.537 8.299 7.634 1.00 0.00 C ATOM 473 NH1 ARG A 321 -3.110 9.491 7.734 1.00 0.00 N ATOM 474 NH2 ARG A 321 -1.457 8.028 8.356 1.00 0.00 N ATOM 0 H ARG A 321 -5.013 2.998 5.121 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.706 5.252 6.847 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -5.768 5.422 3.812 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.437 6.608 4.916 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -3.498 5.857 4.940 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.136 7.114 3.897 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -4.223 8.596 5.594 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -5.121 7.484 6.607 1.00 0.00 H new ATOM 0 HE ARG A 321 -2.571 6.472 6.768 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -3.942 9.705 7.184 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -2.719 10.194 8.361 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -1.013 7.112 8.286 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -1.071 8.735 8.981 1.00 0.00 H new ATOM 488 N CYS A 322 -7.400 3.492 4.603 1.00 0.00 N ATOM 489 CA CYS A 322 -8.660 2.813 4.343 1.00 0.00 C ATOM 490 C CYS A 322 -8.549 1.312 4.624 1.00 0.00 C ATOM 491 O CYS A 322 -9.560 0.611 4.682 1.00 0.00 O ATOM 492 CB CYS A 322 -9.096 3.050 2.892 1.00 0.00 C ATOM 493 SG CYS A 322 -8.253 2.011 1.672 1.00 0.00 S ATOM 0 H CYS A 322 -6.723 3.423 3.844 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.413 3.226 5.015 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.170 2.878 2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.922 4.096 2.641 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.539 2.759 0.884 1.00 0.00 H new ATOM 498 N TRP A 323 -7.319 0.818 4.786 1.00 0.00 N ATOM 499 CA TRP A 323 -7.091 -0.597 5.046 1.00 0.00 C ATOM 500 C TRP A 323 -7.425 -1.435 3.812 1.00 0.00 C ATOM 501 O TRP A 323 -7.924 -2.554 3.928 1.00 0.00 O ATOM 502 CB TRP A 323 -7.914 -1.073 6.248 1.00 0.00 C ATOM 503 CG TRP A 323 -7.093 -1.309 7.480 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.314 -0.399 8.134 1.00 0.00 C ATOM 505 CD2 TRP A 323 -6.972 -2.538 8.207 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.717 -0.986 9.224 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.107 -2.297 9.292 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.512 -3.818 8.050 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.770 -3.288 10.212 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.178 -4.800 8.964 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.315 -4.530 10.034 1.00 0.00 C ATOM 0 H TRP A 323 -6.469 1.380 4.741 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.034 -0.727 5.279 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.682 -0.331 6.469 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.430 -1.996 5.982 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.185 0.632 7.838 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.086 -0.521 9.876 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.179 -4.036 7.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.103 -3.083 11.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.589 -5.792 8.851 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.075 -5.318 10.732 1.00 0.00 H new ATOM 522 N ALA A 324 -7.132 -0.895 2.631 1.00 0.00 N ATOM 523 CA ALA A 324 -7.388 -1.612 1.386 1.00 0.00 C ATOM 524 C ALA A 324 -6.319 -2.671 1.170 1.00 0.00 C ATOM 525 O ALA A 324 -5.322 -2.429 0.490 1.00 0.00 O ATOM 526 CB ALA A 324 -7.421 -0.649 0.210 1.00 0.00 C ATOM 0 H ALA A 324 -6.720 0.030 2.511 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.361 -2.098 1.457 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.613 -1.203 -0.709 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.212 0.085 0.363 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.462 -0.138 0.131 1.00 0.00 H new ATOM 532 N LEU A 325 -6.518 -3.839 1.770 1.00 0.00 N ATOM 533 CA LEU A 325 -5.550 -4.920 1.656 1.00 0.00 C ATOM 534 C LEU A 325 -5.198 -5.186 0.202 1.00 0.00 C ATOM 535 O LEU A 325 -6.044 -5.579 -0.602 1.00 0.00 O ATOM 536 CB LEU A 325 -6.059 -6.178 2.356 1.00 0.00 C ATOM 537 CG LEU A 325 -4.967 -7.112 2.872 1.00 0.00 C ATOM 538 CD1 LEU A 325 -4.099 -7.612 1.730 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.123 -6.425 3.927 1.00 0.00 C ATOM 0 H LEU A 325 -7.337 -4.060 2.337 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.633 -4.613 2.159 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.689 -5.880 3.195 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -6.692 -6.731 1.663 1.00 0.00 H new ATOM 0 HG LEU A 325 -5.450 -7.973 3.333 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -3.328 -8.276 2.122 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -4.716 -8.156 1.015 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -3.629 -6.764 1.232 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.352 -7.110 4.279 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.653 -5.540 3.498 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -4.756 -6.130 4.764 1.00 0.00 H new