USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=10 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 -131:sc= -1.01 USER MOD Set 1.2: A 308 CYS SG : rot 137:sc= 0.19 USER MOD Set 1.3: A 312 ASN : amide:sc= -0.952 K(o=-5.7,f=-12!) USER MOD Set 1.4: A 319 CYS SG : rot 179:sc= -0.246 USER MOD Set 1.5: A 322 CYS SG : rot -113:sc= -3.71! USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 304 LYS NZ :NH3+ -119:sc= -0.0213 (180deg=-0.581) 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= -0.971 X(o=-0.97,f=-1) USER MOD Single : A 311 MET CE :methyl 158:sc= -4.1! (180deg=-5.2!) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 318 HIS : no HD1:sc= -11.3! C(o=-11!,f=-9.7!) USER MOD Single : A 320 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 164 N ASP A 301 9.869 1.405 -2.904 1.00 0.00 N ATOM 165 CA ASP A 301 9.293 0.064 -2.871 1.00 0.00 C ATOM 166 C ASP A 301 7.816 0.095 -2.478 1.00 0.00 C ATOM 167 O ASP A 301 7.127 -0.921 -2.560 1.00 0.00 O ATOM 168 CB ASP A 301 10.071 -0.820 -1.896 1.00 0.00 C ATOM 169 CG ASP A 301 9.776 -2.295 -2.090 1.00 0.00 C ATOM 170 OD1 ASP A 301 9.288 -2.664 -3.178 1.00 0.00 O ATOM 171 OD2 ASP A 301 10.032 -3.079 -1.153 1.00 0.00 O ATOM 0 HA ASP A 301 9.365 -0.352 -3.876 1.00 0.00 H new ATOM 0 HB2 ASP A 301 11.139 -0.646 -2.025 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.823 -0.534 -0.874 1.00 0.00 H new ATOM 176 N TYR A 302 7.334 1.257 -2.042 1.00 0.00 N ATOM 177 CA TYR A 302 5.944 1.400 -1.630 1.00 0.00 C ATOM 178 C TYR A 302 4.988 0.963 -2.725 1.00 0.00 C ATOM 179 O TYR A 302 5.406 0.617 -3.831 1.00 0.00 O ATOM 180 CB TYR A 302 5.654 2.849 -1.258 1.00 0.00 C ATOM 181 CG TYR A 302 6.130 3.201 0.124 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.264 2.599 0.645 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.449 4.120 0.909 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.712 2.893 1.906 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.893 4.428 2.182 1.00 0.00 C ATOM 186 CZ TYR A 302 7.026 3.810 2.678 1.00 0.00 C ATOM 187 OH TYR A 302 7.473 4.111 3.943 1.00 0.00 O ATOM 0 H TYR A 302 7.887 2.111 -1.966 1.00 0.00 H new ATOM 0 HA TYR A 302 5.791 0.756 -0.764 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.133 3.508 -1.982 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.581 3.029 -1.325 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.806 1.883 0.045 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.562 4.600 0.522 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.597 2.410 2.294 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.358 5.147 2.785 1.00 0.00 H new ATOM 0 HH TYR A 302 6.878 4.775 4.351 1.00 0.00 H new ATOM 197 N TRP A 303 3.698 0.999 -2.415 1.00 0.00 N ATOM 198 CA TRP A 303 2.682 0.625 -3.383 1.00 0.00 C ATOM 199 C TRP A 303 1.555 1.643 -3.400 1.00 0.00 C ATOM 200 O TRP A 303 1.452 2.492 -2.511 1.00 0.00 O ATOM 201 CB TRP A 303 2.132 -0.770 -3.094 1.00 0.00 C ATOM 202 CG TRP A 303 1.693 -0.982 -1.676 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.483 -1.251 -0.589 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.345 -0.959 -1.196 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.701 -1.401 0.536 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.384 -1.224 0.185 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.892 -0.740 -1.807 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.774 -1.277 0.963 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.034 -0.790 -1.034 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.972 -1.057 0.336 1.00 0.00 C ATOM 0 H TRP A 303 3.335 1.282 -1.505 1.00 0.00 H new ATOM 0 HA TRP A 303 3.151 0.608 -4.367 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.286 -0.958 -3.755 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.897 -1.507 -3.338 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.560 -1.333 -0.611 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.043 -1.609 1.474 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -0.953 -0.535 -2.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.727 -1.484 2.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -2.995 -0.619 -1.497 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.885 -1.091 0.911 1.00 0.00 H new ATOM 221 N LYS A 304 0.717 1.554 -4.423 1.00 0.00 N ATOM 222 CA LYS A 304 -0.406 2.473 -4.572 1.00 0.00 C ATOM 223 C LYS A 304 -1.734 1.764 -4.352 1.00 0.00 C ATOM 224 O LYS A 304 -2.172 0.968 -5.183 1.00 0.00 O ATOM 225 CB LYS A 304 -0.388 3.118 -5.960 1.00 0.00 C ATOM 226 CG LYS A 304 -1.533 4.096 -6.189 1.00 0.00 C ATOM 227 CD LYS A 304 -1.040 5.533 -6.231 1.00 0.00 C ATOM 228 CE LYS A 304 -0.444 5.957 -4.898 1.00 0.00 C ATOM 229 NZ LYS A 304 -0.282 7.434 -4.806 1.00 0.00 N ATOM 0 H LYS A 304 0.792 0.856 -5.163 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.301 3.248 -3.813 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.559 3.640 -6.097 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -0.432 2.335 -6.717 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.036 3.856 -7.126 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.271 3.987 -5.394 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -0.291 5.639 -7.016 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -1.867 6.195 -6.488 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -1.085 5.611 -4.087 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.525 5.477 -4.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 0.724 7.666 -4.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -0.631 7.877 -5.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -0.825 7.793 -3.995 1.00 0.00 H new ATOM 243 N CYS A 305 -2.374 2.068 -3.233 1.00 0.00 N ATOM 244 CA CYS A 305 -3.665 1.470 -2.903 1.00 0.00 C ATOM 245 C CYS A 305 -4.697 1.823 -3.978 1.00 0.00 C ATOM 246 O CYS A 305 -4.939 2.994 -4.260 1.00 0.00 O ATOM 247 CB CYS A 305 -4.092 1.932 -1.504 1.00 0.00 C ATOM 248 SG CYS A 305 -5.871 2.074 -1.217 1.00 0.00 S ATOM 0 H CYS A 305 -2.023 2.725 -2.536 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.586 0.383 -2.885 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.682 1.235 -0.773 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -3.635 2.902 -1.310 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.132 3.225 -0.671 1.00 0.00 H new ATOM 254 N THR A 306 -5.274 0.794 -4.595 1.00 0.00 N ATOM 255 CA THR A 306 -6.252 0.979 -5.669 1.00 0.00 C ATOM 256 C THR A 306 -7.576 1.558 -5.174 1.00 0.00 C ATOM 257 O THR A 306 -8.442 1.909 -5.976 1.00 0.00 O ATOM 258 CB THR A 306 -6.508 -0.352 -6.378 1.00 0.00 C ATOM 259 OG1 THR A 306 -6.901 -1.347 -5.449 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.302 -0.872 -7.127 1.00 0.00 C ATOM 0 H THR A 306 -5.081 -0.182 -4.369 1.00 0.00 H new ATOM 0 HA THR A 306 -5.824 1.701 -6.364 1.00 0.00 H new ATOM 0 HB THR A 306 -7.301 -0.149 -7.098 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.062 -2.190 -5.921 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.552 -1.818 -7.607 1.00 0.00 H new ATOM 0 HG22 THR A 306 -5.005 -0.148 -7.886 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.479 -1.025 -6.429 1.00 0.00 H new ATOM 268 N SER A 307 -7.739 1.657 -3.862 1.00 0.00 N ATOM 269 CA SER A 307 -8.964 2.192 -3.292 1.00 0.00 C ATOM 270 C SER A 307 -8.962 3.714 -3.330 1.00 0.00 C ATOM 271 O SER A 307 -9.650 4.328 -4.146 1.00 0.00 O ATOM 272 CB SER A 307 -9.136 1.701 -1.853 1.00 0.00 C ATOM 273 OG SER A 307 -10.352 0.989 -1.698 1.00 0.00 O ATOM 0 H SER A 307 -7.040 1.374 -3.175 1.00 0.00 H new ATOM 0 HA SER A 307 -9.802 1.836 -3.891 1.00 0.00 H new ATOM 0 HB2 SER A 307 -8.298 1.059 -1.582 1.00 0.00 H new ATOM 0 HB3 SER A 307 -9.119 2.551 -1.171 1.00 0.00 H new ATOM 0 HG SER A 307 -10.437 0.685 -0.770 1.00 0.00 H new ATOM 279 N CYS A 308 -8.187 4.314 -2.440 1.00 0.00 N ATOM 280 CA CYS A 308 -8.095 5.769 -2.364 1.00 0.00 C ATOM 281 C CYS A 308 -6.880 6.306 -3.122 1.00 0.00 C ATOM 282 O CYS A 308 -6.768 7.514 -3.336 1.00 0.00 O ATOM 283 CB CYS A 308 -8.052 6.232 -0.906 1.00 0.00 C ATOM 284 SG CYS A 308 -6.828 5.378 0.110 1.00 0.00 S ATOM 0 H CYS A 308 -7.612 3.819 -1.759 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.988 6.172 -2.840 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.843 7.302 -0.883 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -9.038 6.090 -0.463 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.212 6.240 0.863 1.00 0.00 H new ATOM 290 N ASN A 309 -5.968 5.415 -3.518 1.00 0.00 N ATOM 291 CA ASN A 309 -4.762 5.815 -4.244 1.00 0.00 C ATOM 292 C ASN A 309 -3.701 6.335 -3.281 1.00 0.00 C ATOM 293 O ASN A 309 -2.948 7.253 -3.606 1.00 0.00 O ATOM 294 CB ASN A 309 -5.083 6.883 -5.298 1.00 0.00 C ATOM 295 CG ASN A 309 -4.441 6.582 -6.638 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.520 5.461 -7.139 1.00 0.00 O ATOM 297 ND2 ASN A 309 -3.800 7.586 -7.226 1.00 0.00 N ATOM 0 H ASN A 309 -6.042 4.412 -3.348 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.373 4.933 -4.753 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.164 6.953 -5.423 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.739 7.855 -4.943 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -3.348 7.443 -8.129 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -3.760 8.500 -6.774 1.00 0.00 H new ATOM 304 N GLU A 310 -3.641 5.733 -2.097 1.00 0.00 N ATOM 305 CA GLU A 310 -2.665 6.127 -1.090 1.00 0.00 C ATOM 306 C GLU A 310 -1.366 5.361 -1.278 1.00 0.00 C ATOM 307 O GLU A 310 -1.346 4.299 -1.900 1.00 0.00 O ATOM 308 CB GLU A 310 -3.208 5.874 0.318 1.00 0.00 C ATOM 309 CG GLU A 310 -2.704 6.866 1.355 1.00 0.00 C ATOM 310 CD GLU A 310 -3.722 7.943 1.675 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.933 7.636 1.668 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.308 9.092 1.932 1.00 0.00 O ATOM 0 H GLU A 310 -4.257 4.971 -1.813 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.472 7.193 -1.209 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.297 5.913 0.290 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.933 4.866 0.628 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.447 6.331 2.269 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.789 7.333 0.991 1.00 0.00 H new ATOM 319 N MET A 311 -0.287 5.896 -0.728 1.00 0.00 N ATOM 320 CA MET A 311 1.008 5.250 -0.826 1.00 0.00 C ATOM 321 C MET A 311 1.320 4.532 0.477 1.00 0.00 C ATOM 322 O MET A 311 1.043 5.046 1.560 1.00 0.00 O ATOM 323 CB MET A 311 2.094 6.278 -1.144 1.00 0.00 C ATOM 324 CG MET A 311 2.053 6.781 -2.580 1.00 0.00 C ATOM 325 SD MET A 311 3.611 6.540 -3.455 1.00 0.00 S ATOM 326 CE MET A 311 3.999 4.853 -2.996 1.00 0.00 C ATOM 0 H MET A 311 -0.285 6.775 -0.210 1.00 0.00 H new ATOM 0 HA MET A 311 0.982 4.521 -1.636 1.00 0.00 H new ATOM 0 HB2 MET A 311 1.989 7.126 -0.467 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.071 5.834 -0.951 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.257 6.265 -3.117 1.00 0.00 H new ATOM 0 HG3 MET A 311 1.802 7.842 -2.581 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.684 4.425 -3.728 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.467 4.842 -2.012 1.00 0.00 H new ATOM 0 HE3 MET A 311 3.083 4.263 -2.968 1.00 0.00 H new ATOM 336 N ASN A 312 1.876 3.336 0.370 1.00 0.00 N ATOM 337 CA ASN A 312 2.197 2.547 1.549 1.00 0.00 C ATOM 338 C ASN A 312 3.487 1.767 1.354 1.00 0.00 C ATOM 339 O ASN A 312 3.887 1.490 0.225 1.00 0.00 O ATOM 340 CB ASN A 312 1.059 1.576 1.841 1.00 0.00 C ATOM 341 CG ASN A 312 -0.223 2.284 2.230 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.422 2.640 3.392 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.102 2.494 1.256 1.00 0.00 N ATOM 0 H ASN A 312 2.114 2.892 -0.517 1.00 0.00 H new ATOM 0 HA ASN A 312 2.330 3.230 2.388 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.877 0.959 0.961 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.357 0.903 2.645 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -1.983 2.967 1.457 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -0.896 2.182 0.307 1.00 0.00 H new ATOM 350 N PRO A 313 4.149 1.385 2.455 1.00 0.00 N ATOM 351 CA PRO A 313 5.385 0.622 2.387 1.00 0.00 C ATOM 352 C PRO A 313 5.126 -0.849 2.109 1.00 0.00 C ATOM 353 O PRO A 313 3.983 -1.303 2.115 1.00 0.00 O ATOM 354 CB PRO A 313 5.988 0.812 3.775 1.00 0.00 C ATOM 355 CG PRO A 313 4.811 0.963 4.667 1.00 0.00 C ATOM 356 CD PRO A 313 3.744 1.649 3.850 1.00 0.00 C ATOM 0 HA PRO A 313 6.037 0.955 1.580 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.599 -0.043 4.064 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.631 1.691 3.813 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.465 -0.008 5.021 1.00 0.00 H new ATOM 0 HG3 PRO A 313 5.064 1.552 5.548 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.754 1.245 4.063 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.704 2.718 4.060 1.00 0.00 H new ATOM 364 N PRO A 314 6.192 -1.609 1.848 1.00 0.00 N ATOM 365 CA PRO A 314 6.093 -3.040 1.560 1.00 0.00 C ATOM 366 C PRO A 314 5.807 -3.882 2.806 1.00 0.00 C ATOM 367 O PRO A 314 5.358 -5.024 2.698 1.00 0.00 O ATOM 368 CB PRO A 314 7.467 -3.379 0.985 1.00 0.00 C ATOM 369 CG PRO A 314 8.394 -2.374 1.577 1.00 0.00 C ATOM 370 CD PRO A 314 7.586 -1.124 1.805 1.00 0.00 C ATOM 0 HA PRO A 314 5.264 -3.259 0.886 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.765 -4.394 1.249 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.464 -3.320 -0.103 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.815 -2.740 2.514 1.00 0.00 H new ATOM 0 HG3 PRO A 314 9.231 -2.177 0.907 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.867 -0.630 2.735 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.733 -0.401 1.003 1.00 0.00 H new ATOM 378 N LEU A 315 6.096 -3.329 3.984 1.00 0.00 N ATOM 379 CA LEU A 315 5.895 -4.055 5.239 1.00 0.00 C ATOM 380 C LEU A 315 4.453 -4.547 5.405 1.00 0.00 C ATOM 381 O LEU A 315 4.226 -5.724 5.684 1.00 0.00 O ATOM 382 CB LEU A 315 6.296 -3.186 6.434 1.00 0.00 C ATOM 383 CG LEU A 315 7.678 -2.535 6.325 1.00 0.00 C ATOM 384 CD1 LEU A 315 7.642 -1.109 6.855 1.00 0.00 C ATOM 385 CD2 LEU A 315 8.714 -3.358 7.078 1.00 0.00 C ATOM 0 H LEU A 315 6.468 -2.386 4.096 1.00 0.00 H new ATOM 0 HA LEU A 315 6.537 -4.935 5.202 1.00 0.00 H new ATOM 0 HB2 LEU A 315 5.550 -2.401 6.560 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.269 -3.799 7.335 1.00 0.00 H new ATOM 0 HG LEU A 315 7.961 -2.502 5.273 1.00 0.00 H new ATOM 0 HD11 LEU A 315 8.633 -0.664 6.769 1.00 0.00 H new ATOM 0 HD12 LEU A 315 6.929 -0.523 6.275 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.338 -1.117 7.902 1.00 0.00 H new ATOM 0 HD21 LEU A 315 9.691 -2.882 6.991 1.00 0.00 H new ATOM 0 HD22 LEU A 315 8.434 -3.421 8.130 1.00 0.00 H new ATOM 0 HD23 LEU A 315 8.760 -4.361 6.654 1.00 0.00 H new ATOM 397 N PRO A 316 3.457 -3.658 5.246 1.00 0.00 N ATOM 398 CA PRO A 316 2.050 -4.021 5.392 1.00 0.00 C ATOM 399 C PRO A 316 1.453 -4.580 4.109 1.00 0.00 C ATOM 400 O PRO A 316 2.172 -4.895 3.159 1.00 0.00 O ATOM 401 CB PRO A 316 1.396 -2.689 5.738 1.00 0.00 C ATOM 402 CG PRO A 316 2.215 -1.673 5.015 1.00 0.00 C ATOM 403 CD PRO A 316 3.616 -2.232 4.921 1.00 0.00 C ATOM 0 HA PRO A 316 1.903 -4.805 6.135 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.355 -2.662 5.416 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.402 -2.511 6.813 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.807 -1.482 4.022 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.212 -0.723 5.549 1.00 0.00 H new ATOM 0 HD2 PRO A 316 4.034 -2.095 3.924 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.290 -1.737 5.620 1.00 0.00 H new ATOM 411 N SER A 317 0.132 -4.695 4.089 1.00 0.00 N ATOM 412 CA SER A 317 -0.574 -5.206 2.925 1.00 0.00 C ATOM 413 C SER A 317 -1.697 -4.256 2.525 1.00 0.00 C ATOM 414 O SER A 317 -1.838 -3.914 1.352 1.00 0.00 O ATOM 415 CB SER A 317 -1.129 -6.599 3.212 1.00 0.00 C ATOM 416 OG SER A 317 -0.137 -7.591 3.019 1.00 0.00 O ATOM 0 H SER A 317 -0.473 -4.440 4.870 1.00 0.00 H new ATOM 0 HA SER A 317 0.129 -5.277 2.095 1.00 0.00 H new ATOM 0 HB2 SER A 317 -1.498 -6.643 4.237 1.00 0.00 H new ATOM 0 HB3 SER A 317 -1.979 -6.797 2.559 1.00 0.00 H new ATOM 0 HG SER A 317 -0.516 -8.474 3.211 1.00 0.00 H new ATOM 422 N HIS A 318 -2.482 -3.803 3.502 1.00 0.00 N ATOM 423 CA HIS A 318 -3.563 -2.867 3.208 1.00 0.00 C ATOM 424 C HIS A 318 -3.122 -1.445 3.454 1.00 0.00 C ATOM 425 O HIS A 318 -2.199 -1.176 4.223 1.00 0.00 O ATOM 426 CB HIS A 318 -4.859 -3.134 3.996 1.00 0.00 C ATOM 427 CG HIS A 318 -4.703 -3.926 5.239 1.00 0.00 C ATOM 428 ND1 HIS A 318 -5.567 -4.933 5.598 1.00 0.00 N ATOM 429 CD2 HIS A 318 -3.784 -3.852 6.208 1.00 0.00 C ATOM 430 CE1 HIS A 318 -5.180 -5.452 6.743 1.00 0.00 C ATOM 431 NE2 HIS A 318 -4.093 -4.813 7.140 1.00 0.00 N ATOM 0 H HIS A 318 -2.392 -4.063 4.484 1.00 0.00 H new ATOM 0 HA HIS A 318 -3.793 -3.021 2.154 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -5.311 -2.176 4.252 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -5.560 -3.653 3.342 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.953 -3.164 6.250 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -5.666 -6.261 7.268 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -3.571 -5.002 7.996 1.00 0.00 H new ATOM 440 N CYS A 319 -3.805 -0.546 2.784 1.00 0.00 N ATOM 441 CA CYS A 319 -3.528 0.876 2.892 1.00 0.00 C ATOM 442 C CYS A 319 -3.677 1.335 4.340 1.00 0.00 C ATOM 443 O CYS A 319 -4.608 0.933 5.038 1.00 0.00 O ATOM 444 CB CYS A 319 -4.469 1.642 1.961 1.00 0.00 C ATOM 445 SG CYS A 319 -4.637 3.407 2.316 1.00 0.00 S ATOM 0 H CYS A 319 -4.569 -0.775 2.148 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.500 1.078 2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.114 1.526 0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.456 1.182 2.010 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.438 3.950 1.448 1.00 0.00 H new ATOM 450 N ASN A 320 -2.742 2.169 4.788 1.00 0.00 N ATOM 451 CA ASN A 320 -2.749 2.674 6.162 1.00 0.00 C ATOM 452 C ASN A 320 -3.768 3.798 6.357 1.00 0.00 C ATOM 453 O ASN A 320 -3.574 4.682 7.191 1.00 0.00 O ATOM 454 CB ASN A 320 -1.350 3.166 6.544 1.00 0.00 C ATOM 455 CG ASN A 320 -0.701 2.295 7.602 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.568 2.698 8.757 1.00 0.00 O ATOM 457 ND2 ASN A 320 -0.291 1.093 7.211 1.00 0.00 N ATOM 0 H ASN A 320 -1.967 2.511 4.219 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.041 1.850 6.813 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.719 3.185 5.655 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.415 4.191 6.910 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.154 0.464 7.879 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -0.421 0.800 6.243 1.00 0.00 H new ATOM 464 N ARG A 321 -4.857 3.753 5.599 1.00 0.00 N ATOM 465 CA ARG A 321 -5.906 4.758 5.704 1.00 0.00 C ATOM 466 C ARG A 321 -7.273 4.099 5.573 1.00 0.00 C ATOM 467 O ARG A 321 -8.100 4.167 6.483 1.00 0.00 O ATOM 468 CB ARG A 321 -5.737 5.826 4.619 1.00 0.00 C ATOM 469 CG ARG A 321 -4.376 6.507 4.633 1.00 0.00 C ATOM 470 CD ARG A 321 -4.490 7.978 5.001 1.00 0.00 C ATOM 471 NE ARG A 321 -5.238 8.736 4.001 1.00 0.00 N ATOM 472 CZ ARG A 321 -5.149 10.056 3.851 1.00 0.00 C ATOM 473 NH1 ARG A 321 -4.349 10.768 4.635 1.00 0.00 N ATOM 474 NH2 ARG A 321 -5.862 10.666 2.914 1.00 0.00 N ATOM 0 H ARG A 321 -5.036 3.029 4.903 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.831 5.237 6.680 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -5.893 5.367 3.643 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.512 6.582 4.743 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -3.723 6.003 5.346 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -3.911 6.412 3.652 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -4.981 8.072 5.969 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -3.492 8.404 5.107 1.00 0.00 H new ATOM 0 HE ARG A 321 -5.866 8.224 3.381 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -3.798 10.304 5.357 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -4.285 11.779 4.515 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -6.478 10.124 2.308 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -5.794 11.677 2.799 1.00 0.00 H new ATOM 488 N CYS A 322 -7.496 3.455 4.434 1.00 0.00 N ATOM 489 CA CYS A 322 -8.754 2.773 4.169 1.00 0.00 C ATOM 490 C CYS A 322 -8.643 1.270 4.443 1.00 0.00 C ATOM 491 O CYS A 322 -9.652 0.567 4.487 1.00 0.00 O ATOM 492 CB CYS A 322 -9.191 3.018 2.720 1.00 0.00 C ATOM 493 SG CYS A 322 -8.293 2.044 1.487 1.00 0.00 S ATOM 0 H CYS A 322 -6.817 3.391 3.676 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.507 3.180 4.844 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.255 2.798 2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -9.065 4.076 2.490 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.565 2.835 0.756 1.00 0.00 H new ATOM 498 N TRP A 323 -7.414 0.778 4.623 1.00 0.00 N ATOM 499 CA TRP A 323 -7.189 -0.638 4.885 1.00 0.00 C ATOM 500 C TRP A 323 -7.513 -1.482 3.653 1.00 0.00 C ATOM 501 O TRP A 323 -7.959 -2.623 3.772 1.00 0.00 O ATOM 502 CB TRP A 323 -8.025 -1.106 6.081 1.00 0.00 C ATOM 503 CG TRP A 323 -7.199 -1.452 7.283 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.345 -0.629 7.957 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.150 -2.718 7.952 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.767 -1.304 9.005 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.246 -2.589 9.023 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.784 -3.948 7.750 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.960 -3.643 9.888 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.500 -4.992 8.609 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.595 -4.834 9.666 1.00 0.00 C ATOM 0 H TRP A 323 -6.564 1.341 4.591 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.133 -0.770 5.123 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.733 -0.322 6.349 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.610 -1.978 5.788 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.151 0.403 7.704 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.092 -0.913 9.662 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.483 -4.079 6.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.262 -3.524 10.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.984 -5.946 8.463 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.394 -5.670 10.320 1.00 0.00 H new ATOM 522 N ALA A 324 -7.272 -0.921 2.470 1.00 0.00 N ATOM 523 CA ALA A 324 -7.525 -1.637 1.223 1.00 0.00 C ATOM 524 C ALA A 324 -6.416 -2.643 0.965 1.00 0.00 C ATOM 525 O ALA A 324 -5.458 -2.354 0.248 1.00 0.00 O ATOM 526 CB ALA A 324 -7.633 -0.665 0.058 1.00 0.00 C ATOM 0 H ALA A 324 -6.904 0.022 2.349 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.472 -2.169 1.316 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.822 -1.219 -0.862 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.454 0.029 0.238 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.701 -0.108 -0.039 1.00 0.00 H new ATOM 532 N LEU A 325 -6.535 -3.815 1.574 1.00 0.00 N ATOM 533 CA LEU A 325 -5.522 -4.851 1.428 1.00 0.00 C ATOM 534 C LEU A 325 -5.134 -5.058 -0.028 1.00 0.00 C ATOM 535 O LEU A 325 -5.968 -5.377 -0.874 1.00 0.00 O ATOM 536 CB LEU A 325 -5.980 -6.158 2.068 1.00 0.00 C ATOM 537 CG LEU A 325 -4.838 -7.074 2.487 1.00 0.00 C ATOM 538 CD1 LEU A 325 -4.206 -6.551 3.759 1.00 0.00 C ATOM 539 CD2 LEU A 325 -5.327 -8.501 2.670 1.00 0.00 C ATOM 0 H LEU A 325 -7.320 -4.072 2.172 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.630 -4.512 1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.588 -5.929 2.943 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -6.620 -6.690 1.365 1.00 0.00 H new ATOM 0 HG LEU A 325 -4.086 -7.083 1.698 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -3.389 -7.209 4.056 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -3.819 -5.547 3.587 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -4.954 -6.521 4.551 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -4.493 -9.136 2.969 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -6.097 -8.526 3.441 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -5.742 -8.866 1.731 1.00 0.00 H new