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 -129:sc= -1.33 USER MOD Set 1.2: A 307 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 308 CYS SG : rot 180:sc= 0.293 USER MOD Set 1.4: A 319 CYS SG : rot 177:sc= 0.264 USER MOD Set 1.5: A 322 CYS SG : rot -117:sc= -4.18! 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= 0.0703 USER MOD Single : A 309 ASN : amide:sc= -0.924 X(o=-0.92,f=-1.2) USER MOD Single : A 311 MET CE :methyl -167:sc= -3.77! (180deg=-4.4!) USER MOD Single : A 312 ASN : amide:sc= -1.72 K(o=-1.7,f=-8.5!) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 318 HIS : no HD1:sc= -13.4! C(o=-13!,f=-10!) USER MOD Single : A 320 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 164 N ASP A 301 9.925 1.244 -2.867 1.00 0.00 N ATOM 165 CA ASP A 301 9.364 -0.102 -2.822 1.00 0.00 C ATOM 166 C ASP A 301 7.884 -0.087 -2.433 1.00 0.00 C ATOM 167 O ASP A 301 7.209 -1.114 -2.503 1.00 0.00 O ATOM 168 CB ASP A 301 10.150 -0.968 -1.834 1.00 0.00 C ATOM 169 CG ASP A 301 10.428 -2.357 -2.376 1.00 0.00 C ATOM 170 OD1 ASP A 301 9.577 -3.250 -2.183 1.00 0.00 O ATOM 171 OD2 ASP A 301 11.496 -2.550 -2.994 1.00 0.00 O ATOM 0 HA ASP A 301 9.444 -0.525 -3.823 1.00 0.00 H new ATOM 0 HB2 ASP A 301 11.094 -0.478 -1.597 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.591 -1.050 -0.902 1.00 0.00 H new ATOM 176 N TYR A 302 7.386 1.073 -2.015 1.00 0.00 N ATOM 177 CA TYR A 302 5.993 1.205 -1.609 1.00 0.00 C ATOM 178 C TYR A 302 5.040 0.754 -2.704 1.00 0.00 C ATOM 179 O TYR A 302 5.460 0.406 -3.807 1.00 0.00 O ATOM 180 CB TYR A 302 5.689 2.654 -1.249 1.00 0.00 C ATOM 181 CG TYR A 302 6.179 3.037 0.119 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.291 2.417 0.663 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.528 4.007 0.867 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.748 2.746 1.912 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.982 4.349 2.127 1.00 0.00 C ATOM 186 CZ TYR A 302 7.094 3.716 2.647 1.00 0.00 C ATOM 187 OH TYR A 302 7.549 4.050 3.901 1.00 0.00 O ATOM 0 H TYR A 302 7.928 1.935 -1.949 1.00 0.00 H new ATOM 0 HA TYR A 302 5.845 0.563 -0.740 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.147 3.310 -1.989 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.613 2.817 -1.302 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.808 1.660 0.092 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.657 4.500 0.461 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.616 2.249 2.320 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.470 5.107 2.702 1.00 0.00 H new ATOM 0 HH TYR A 302 6.977 4.749 4.281 1.00 0.00 H new ATOM 197 N TRP A 303 3.748 0.787 -2.395 1.00 0.00 N ATOM 198 CA TRP A 303 2.729 0.408 -3.358 1.00 0.00 C ATOM 199 C TRP A 303 1.622 1.446 -3.395 1.00 0.00 C ATOM 200 O TRP A 303 1.528 2.307 -2.516 1.00 0.00 O ATOM 201 CB TRP A 303 2.149 -0.970 -3.042 1.00 0.00 C ATOM 202 CG TRP A 303 1.692 -1.142 -1.621 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.469 -1.393 -0.521 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.340 -1.087 -1.156 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.675 -1.498 0.601 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.363 -1.312 0.234 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.890 -0.867 -1.782 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.801 -1.324 1.003 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.040 -0.877 -1.017 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.991 -1.104 0.361 1.00 0.00 C ATOM 0 H TRP A 303 3.385 1.072 -1.485 1.00 0.00 H new ATOM 0 HA TRP A 303 3.201 0.358 -4.339 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.306 -1.157 -3.707 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.902 -1.727 -3.262 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.544 -1.494 -0.531 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.006 -1.683 1.548 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -0.940 -0.692 -2.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.765 -1.501 2.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -2.995 -0.706 -1.493 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.909 -1.106 0.931 1.00 0.00 H new ATOM 221 N LYS A 304 0.790 1.361 -4.423 1.00 0.00 N ATOM 222 CA LYS A 304 -0.315 2.299 -4.588 1.00 0.00 C ATOM 223 C LYS A 304 -1.654 1.618 -4.344 1.00 0.00 C ATOM 224 O LYS A 304 -2.108 0.805 -5.149 1.00 0.00 O ATOM 225 CB LYS A 304 -0.296 2.914 -5.989 1.00 0.00 C ATOM 226 CG LYS A 304 -1.479 3.835 -6.267 1.00 0.00 C ATOM 227 CD LYS A 304 -1.025 5.179 -6.813 1.00 0.00 C ATOM 228 CE LYS A 304 -0.365 6.024 -5.737 1.00 0.00 C ATOM 229 NZ LYS A 304 0.452 7.125 -6.317 1.00 0.00 N ATOM 0 H LYS A 304 0.857 0.654 -5.155 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.189 3.091 -3.850 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.629 3.476 -6.118 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -0.288 2.113 -6.728 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.151 3.360 -6.981 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.046 3.987 -5.349 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -0.325 5.022 -7.634 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -1.881 5.714 -7.223 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -1.131 6.445 -5.086 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.268 5.391 -5.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 0.885 7.677 -5.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 1.199 6.723 -6.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -0.157 7.745 -6.889 1.00 0.00 H new ATOM 243 N CYS A 305 -2.284 1.967 -3.232 1.00 0.00 N ATOM 244 CA CYS A 305 -3.582 1.401 -2.883 1.00 0.00 C ATOM 245 C CYS A 305 -4.618 1.765 -3.949 1.00 0.00 C ATOM 246 O CYS A 305 -4.889 2.938 -4.194 1.00 0.00 O ATOM 247 CB CYS A 305 -3.983 1.885 -1.484 1.00 0.00 C ATOM 248 SG CYS A 305 -5.754 2.068 -1.181 1.00 0.00 S ATOM 0 H CYS A 305 -1.920 2.638 -2.556 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.526 0.313 -2.856 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.580 1.186 -0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -3.503 2.847 -1.304 1.00 0.00 H new ATOM 0 HG CYS A 305 -5.989 3.245 -0.681 1.00 0.00 H new ATOM 254 N THR A 306 -5.164 0.741 -4.601 1.00 0.00 N ATOM 255 CA THR A 306 -6.141 0.930 -5.674 1.00 0.00 C ATOM 256 C THR A 306 -7.465 1.509 -5.178 1.00 0.00 C ATOM 257 O THR A 306 -8.320 1.879 -5.983 1.00 0.00 O ATOM 258 CB THR A 306 -6.399 -0.399 -6.386 1.00 0.00 C ATOM 259 OG1 THR A 306 -6.340 -1.477 -5.471 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.411 -0.685 -7.497 1.00 0.00 C ATOM 0 H THR A 306 -4.945 -0.236 -4.404 1.00 0.00 H new ATOM 0 HA THR A 306 -5.711 1.654 -6.367 1.00 0.00 H new ATOM 0 HB THR A 306 -7.394 -0.305 -6.822 1.00 0.00 H new ATOM 0 HG1 THR A 306 -6.509 -2.318 -5.945 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.651 -1.642 -7.960 1.00 0.00 H new ATOM 0 HG22 THR A 306 -5.467 0.105 -8.246 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.402 -0.724 -7.086 1.00 0.00 H new ATOM 268 N SER A 307 -7.641 1.587 -3.867 1.00 0.00 N ATOM 269 CA SER A 307 -8.874 2.121 -3.306 1.00 0.00 C ATOM 270 C SER A 307 -8.876 3.643 -3.347 1.00 0.00 C ATOM 271 O SER A 307 -9.584 4.253 -4.150 1.00 0.00 O ATOM 272 CB SER A 307 -9.067 1.629 -1.868 1.00 0.00 C ATOM 273 OG SER A 307 -10.406 1.811 -1.444 1.00 0.00 O ATOM 0 H SER A 307 -6.952 1.290 -3.176 1.00 0.00 H new ATOM 0 HA SER A 307 -9.704 1.761 -3.914 1.00 0.00 H new ATOM 0 HB2 SER A 307 -8.801 0.574 -1.802 1.00 0.00 H new ATOM 0 HB3 SER A 307 -8.394 2.169 -1.202 1.00 0.00 H new ATOM 0 HG SER A 307 -10.505 1.488 -0.524 1.00 0.00 H new ATOM 279 N CYS A 308 -8.085 4.250 -2.476 1.00 0.00 N ATOM 280 CA CYS A 308 -7.998 5.707 -2.409 1.00 0.00 C ATOM 281 C CYS A 308 -6.800 6.247 -3.190 1.00 0.00 C ATOM 282 O CYS A 308 -6.720 7.448 -3.451 1.00 0.00 O ATOM 283 CB CYS A 308 -7.933 6.179 -0.955 1.00 0.00 C ATOM 284 SG CYS A 308 -6.699 5.325 0.050 1.00 0.00 S ATOM 0 H CYS A 308 -7.493 3.760 -1.805 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.902 6.102 -2.873 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.719 7.248 -0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.913 6.045 -0.498 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.723 5.798 1.261 1.00 0.00 H new ATOM 290 N ASN A 309 -5.864 5.364 -3.553 1.00 0.00 N ATOM 291 CA ASN A 309 -4.669 5.766 -4.295 1.00 0.00 C ATOM 292 C ASN A 309 -3.606 6.303 -3.346 1.00 0.00 C ATOM 293 O ASN A 309 -2.871 7.233 -3.679 1.00 0.00 O ATOM 294 CB ASN A 309 -5.007 6.818 -5.358 1.00 0.00 C ATOM 295 CG ASN A 309 -4.319 6.544 -6.681 1.00 0.00 C ATOM 296 OD1 ASN A 309 -3.608 7.397 -7.212 1.00 0.00 O ATOM 297 ND2 ASN A 309 -4.528 5.349 -7.220 1.00 0.00 N ATOM 0 H ASN A 309 -5.913 4.367 -3.344 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.277 4.883 -4.800 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.086 6.843 -5.511 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.714 7.804 -4.996 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -4.091 5.107 -8.110 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -5.125 4.672 -6.745 1.00 0.00 H new ATOM 304 N GLU A 310 -3.525 5.703 -2.162 1.00 0.00 N ATOM 305 CA GLU A 310 -2.547 6.112 -1.162 1.00 0.00 C ATOM 306 C GLU A 310 -1.265 5.310 -1.315 1.00 0.00 C ATOM 307 O GLU A 310 -1.263 4.230 -1.904 1.00 0.00 O ATOM 308 CB GLU A 310 -3.106 5.915 0.250 1.00 0.00 C ATOM 309 CG GLU A 310 -2.581 6.920 1.263 1.00 0.00 C ATOM 310 CD GLU A 310 -3.510 8.104 1.444 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.251 8.428 0.493 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.495 8.709 2.537 1.00 0.00 O ATOM 0 H GLU A 310 -4.126 4.931 -1.873 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.330 7.169 -1.315 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.193 5.984 0.213 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.862 4.909 0.590 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.440 6.423 2.223 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.602 7.276 0.942 1.00 0.00 H new ATOM 319 N MET A 311 -0.179 5.837 -0.771 1.00 0.00 N ATOM 320 CA MET A 311 1.101 5.160 -0.837 1.00 0.00 C ATOM 321 C MET A 311 1.350 4.406 0.459 1.00 0.00 C ATOM 322 O MET A 311 1.024 4.893 1.542 1.00 0.00 O ATOM 323 CB MET A 311 2.226 6.166 -1.087 1.00 0.00 C ATOM 324 CG MET A 311 2.255 6.715 -2.505 1.00 0.00 C ATOM 325 SD MET A 311 2.563 5.441 -3.745 1.00 0.00 S ATOM 326 CE MET A 311 3.793 4.440 -2.912 1.00 0.00 C ATOM 0 H MET A 311 -0.161 6.731 -0.280 1.00 0.00 H new ATOM 0 HA MET A 311 1.083 4.452 -1.665 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.121 6.996 -0.388 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.182 5.688 -0.873 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.304 7.202 -2.720 1.00 0.00 H new ATOM 0 HG3 MET A 311 3.028 7.480 -2.577 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.250 3.756 -3.627 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.561 5.086 -2.486 1.00 0.00 H new ATOM 0 HE3 MET A 311 3.318 3.868 -2.115 1.00 0.00 H new ATOM 336 N ASN A 312 1.913 3.214 0.349 1.00 0.00 N ATOM 337 CA ASN A 312 2.184 2.397 1.522 1.00 0.00 C ATOM 338 C ASN A 312 3.473 1.613 1.354 1.00 0.00 C ATOM 339 O ASN A 312 3.881 1.312 0.234 1.00 0.00 O ATOM 340 CB ASN A 312 1.025 1.434 1.757 1.00 0.00 C ATOM 341 CG ASN A 312 -0.225 2.137 2.247 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.422 2.311 3.449 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.078 2.544 1.314 1.00 0.00 N ATOM 0 H ASN A 312 2.191 2.791 -0.537 1.00 0.00 H new ATOM 0 HA ASN A 312 2.293 3.058 2.382 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.801 0.907 0.829 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.324 0.682 2.487 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -1.938 3.022 1.583 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -0.873 2.378 0.329 1.00 0.00 H new ATOM 350 N PRO A 313 4.132 1.254 2.464 1.00 0.00 N ATOM 351 CA PRO A 313 5.369 0.492 2.414 1.00 0.00 C ATOM 352 C PRO A 313 5.113 -0.983 2.161 1.00 0.00 C ATOM 353 O PRO A 313 3.968 -1.436 2.161 1.00 0.00 O ATOM 354 CB PRO A 313 5.968 0.711 3.800 1.00 0.00 C ATOM 355 CG PRO A 313 4.790 0.880 4.687 1.00 0.00 C ATOM 356 CD PRO A 313 3.723 1.549 3.852 1.00 0.00 C ATOM 0 HA PRO A 313 6.024 0.809 1.603 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.579 -0.138 4.108 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.611 1.591 3.821 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.444 -0.083 5.061 1.00 0.00 H new ATOM 0 HG3 PRO A 313 5.042 1.488 5.556 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.733 1.149 4.072 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.682 2.622 4.038 1.00 0.00 H new ATOM 364 N PRO A 314 6.180 -1.749 1.925 1.00 0.00 N ATOM 365 CA PRO A 314 6.082 -3.183 1.659 1.00 0.00 C ATOM 366 C PRO A 314 5.780 -4.006 2.913 1.00 0.00 C ATOM 367 O PRO A 314 5.325 -5.145 2.817 1.00 0.00 O ATOM 368 CB PRO A 314 7.458 -3.536 1.097 1.00 0.00 C ATOM 369 CG PRO A 314 8.384 -2.517 1.664 1.00 0.00 C ATOM 370 CD PRO A 314 7.576 -1.266 1.887 1.00 0.00 C ATOM 0 HA PRO A 314 5.259 -3.410 0.982 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.755 -4.544 1.388 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.458 -3.505 0.007 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.818 -2.868 2.600 1.00 0.00 H new ATOM 0 HG3 PRO A 314 9.212 -2.325 0.981 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.853 -0.771 2.818 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.728 -0.544 1.085 1.00 0.00 H new ATOM 378 N LEU A 315 6.057 -3.437 4.087 1.00 0.00 N ATOM 379 CA LEU A 315 5.834 -4.147 5.347 1.00 0.00 C ATOM 380 C LEU A 315 4.386 -4.623 5.490 1.00 0.00 C ATOM 381 O LEU A 315 4.142 -5.801 5.753 1.00 0.00 O ATOM 382 CB LEU A 315 6.224 -3.268 6.539 1.00 0.00 C ATOM 383 CG LEU A 315 7.642 -2.698 6.487 1.00 0.00 C ATOM 384 CD1 LEU A 315 7.745 -1.449 7.348 1.00 0.00 C ATOM 385 CD2 LEU A 315 8.651 -3.743 6.938 1.00 0.00 C ATOM 0 H LEU A 315 6.433 -2.495 4.192 1.00 0.00 H new ATOM 0 HA LEU A 315 6.471 -5.031 5.334 1.00 0.00 H new ATOM 0 HB2 LEU A 315 5.518 -2.440 6.606 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.117 -3.853 7.453 1.00 0.00 H new ATOM 0 HG LEU A 315 7.867 -2.424 5.456 1.00 0.00 H new ATOM 0 HD11 LEU A 315 8.761 -1.056 7.300 1.00 0.00 H new ATOM 0 HD12 LEU A 315 7.047 -0.696 6.982 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.501 -1.698 8.381 1.00 0.00 H new ATOM 0 HD21 LEU A 315 9.655 -3.321 6.895 1.00 0.00 H new ATOM 0 HD22 LEU A 315 8.428 -4.046 7.961 1.00 0.00 H new ATOM 0 HD23 LEU A 315 8.594 -4.611 6.282 1.00 0.00 H new ATOM 397 N PRO A 316 3.403 -3.721 5.325 1.00 0.00 N ATOM 398 CA PRO A 316 1.991 -4.066 5.443 1.00 0.00 C ATOM 399 C PRO A 316 1.408 -4.567 4.130 1.00 0.00 C ATOM 400 O PRO A 316 2.141 -4.873 3.190 1.00 0.00 O ATOM 401 CB PRO A 316 1.359 -2.734 5.831 1.00 0.00 C ATOM 402 CG PRO A 316 2.198 -1.708 5.148 1.00 0.00 C ATOM 403 CD PRO A 316 3.583 -2.295 5.013 1.00 0.00 C ATOM 0 HA PRO A 316 1.815 -4.872 6.155 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.320 -2.678 5.505 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.362 -2.593 6.912 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.786 -1.461 4.170 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.225 -0.784 5.725 1.00 0.00 H new ATOM 0 HD2 PRO A 316 3.979 -2.154 4.007 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.285 -1.822 5.701 1.00 0.00 H new ATOM 411 N SER A 317 0.084 -4.643 4.071 1.00 0.00 N ATOM 412 CA SER A 317 -0.596 -5.099 2.868 1.00 0.00 C ATOM 413 C SER A 317 -1.724 -4.141 2.490 1.00 0.00 C ATOM 414 O SER A 317 -1.874 -3.788 1.322 1.00 0.00 O ATOM 415 CB SER A 317 -1.133 -6.513 3.064 1.00 0.00 C ATOM 416 OG SER A 317 -0.200 -7.479 2.612 1.00 0.00 O ATOM 0 H SER A 317 -0.538 -4.395 4.841 1.00 0.00 H new ATOM 0 HA SER A 317 0.124 -5.115 2.050 1.00 0.00 H new ATOM 0 HB2 SER A 317 -1.352 -6.680 4.119 1.00 0.00 H new ATOM 0 HB3 SER A 317 -2.072 -6.628 2.522 1.00 0.00 H new ATOM 0 HG SER A 317 -0.567 -8.377 2.750 1.00 0.00 H new ATOM 422 N HIS A 318 -2.503 -3.700 3.477 1.00 0.00 N ATOM 423 CA HIS A 318 -3.587 -2.760 3.202 1.00 0.00 C ATOM 424 C HIS A 318 -3.127 -1.336 3.435 1.00 0.00 C ATOM 425 O HIS A 318 -2.188 -1.081 4.188 1.00 0.00 O ATOM 426 CB HIS A 318 -4.862 -3.013 4.032 1.00 0.00 C ATOM 427 CG HIS A 318 -4.681 -3.801 5.280 1.00 0.00 C ATOM 428 ND1 HIS A 318 -5.588 -4.743 5.709 1.00 0.00 N ATOM 429 CD2 HIS A 318 -3.712 -3.763 6.201 1.00 0.00 C ATOM 430 CE1 HIS A 318 -5.175 -5.255 6.851 1.00 0.00 C ATOM 431 NE2 HIS A 318 -4.033 -4.675 7.175 1.00 0.00 N ATOM 0 H HIS A 318 -2.407 -3.972 4.455 1.00 0.00 H new ATOM 0 HA HIS A 318 -3.847 -2.918 2.155 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -5.298 -2.049 4.294 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -5.586 -3.529 3.401 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.837 -3.130 6.182 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -5.683 -6.017 7.423 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -3.482 -4.872 8.010 1.00 0.00 H new ATOM 440 N CYS A 319 -3.807 -0.416 2.778 1.00 0.00 N ATOM 441 CA CYS A 319 -3.500 0.995 2.892 1.00 0.00 C ATOM 442 C CYS A 319 -3.636 1.448 4.346 1.00 0.00 C ATOM 443 O CYS A 319 -4.563 1.046 5.049 1.00 0.00 O ATOM 444 CB CYS A 319 -4.430 1.776 1.963 1.00 0.00 C ATOM 445 SG CYS A 319 -4.644 3.527 2.366 1.00 0.00 S ATOM 0 H CYS A 319 -4.585 -0.626 2.153 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.469 1.184 2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.046 1.700 0.946 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.409 1.297 1.971 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.400 4.089 1.470 1.00 0.00 H new ATOM 450 N ASN A 320 -2.694 2.271 4.790 1.00 0.00 N ATOM 451 CA ASN A 320 -2.683 2.770 6.166 1.00 0.00 C ATOM 452 C ASN A 320 -3.687 3.907 6.370 1.00 0.00 C ATOM 453 O ASN A 320 -3.411 4.868 7.089 1.00 0.00 O ATOM 454 CB ASN A 320 -1.275 3.240 6.541 1.00 0.00 C ATOM 455 CG ASN A 320 -0.620 2.341 7.572 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.500 2.704 8.742 1.00 0.00 O ATOM 457 ND2 ASN A 320 -0.193 1.160 7.140 1.00 0.00 N ATOM 0 H ASN A 320 -1.922 2.610 4.216 1.00 0.00 H new ATOM 0 HA ASN A 320 -2.980 1.948 6.817 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.655 3.272 5.645 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.326 4.257 6.930 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.256 0.512 7.787 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -0.314 0.901 6.161 1.00 0.00 H new ATOM 464 N ARG A 321 -4.852 3.785 5.747 1.00 0.00 N ATOM 465 CA ARG A 321 -5.900 4.789 5.867 1.00 0.00 C ATOM 466 C ARG A 321 -7.264 4.133 5.709 1.00 0.00 C ATOM 467 O ARG A 321 -8.107 4.194 6.605 1.00 0.00 O ATOM 468 CB ARG A 321 -5.726 5.882 4.808 1.00 0.00 C ATOM 469 CG ARG A 321 -4.383 6.591 4.868 1.00 0.00 C ATOM 470 CD ARG A 321 -4.306 7.541 6.052 1.00 0.00 C ATOM 471 NE ARG A 321 -3.226 8.514 5.902 1.00 0.00 N ATOM 472 CZ ARG A 321 -1.940 8.232 6.107 1.00 0.00 C ATOM 473 NH1 ARG A 321 -1.572 7.012 6.476 1.00 0.00 N ATOM 474 NH2 ARG A 321 -1.021 9.173 5.942 1.00 0.00 N ATOM 0 H ARG A 321 -5.095 2.995 5.150 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.829 5.247 6.854 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -5.848 5.439 3.820 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.520 6.619 4.927 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -3.584 5.853 4.940 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.222 7.146 3.944 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -5.255 8.066 6.158 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -4.154 6.969 6.967 1.00 0.00 H new ATOM 0 HE ARG A 321 -3.471 9.464 5.624 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -2.275 6.284 6.604 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -0.586 6.802 6.631 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -1.298 10.113 5.658 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -0.036 8.957 6.099 1.00 0.00 H new ATOM 488 N CYS A 322 -7.465 3.497 4.561 1.00 0.00 N ATOM 489 CA CYS A 322 -8.716 2.815 4.268 1.00 0.00 C ATOM 490 C CYS A 322 -8.603 1.311 4.537 1.00 0.00 C ATOM 491 O CYS A 322 -9.612 0.606 4.569 1.00 0.00 O ATOM 492 CB CYS A 322 -9.123 3.066 2.811 1.00 0.00 C ATOM 493 SG CYS A 322 -8.257 2.037 1.598 1.00 0.00 S ATOM 0 H CYS A 322 -6.772 3.440 3.815 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.485 3.217 4.928 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.195 2.896 2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.943 4.114 2.573 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.555 2.795 0.808 1.00 0.00 H new ATOM 498 N TRP A 323 -7.374 0.822 4.716 1.00 0.00 N ATOM 499 CA TRP A 323 -7.144 -0.594 4.967 1.00 0.00 C ATOM 500 C TRP A 323 -7.454 -1.424 3.721 1.00 0.00 C ATOM 501 O TRP A 323 -7.952 -2.546 3.820 1.00 0.00 O ATOM 502 CB TRP A 323 -7.987 -1.085 6.150 1.00 0.00 C ATOM 503 CG TRP A 323 -7.187 -1.313 7.397 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.426 -0.397 8.063 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.072 -2.541 8.128 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.846 -0.979 9.165 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.228 -2.293 9.227 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.603 -3.824 7.963 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.902 -3.281 10.154 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.279 -4.803 8.883 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.436 -4.526 9.967 1.00 0.00 C ATOM 0 H TRP A 323 -6.526 1.389 4.691 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.091 -0.720 5.217 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.769 -0.354 6.357 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.484 -2.014 5.871 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.298 0.634 7.768 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.231 -0.509 9.829 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.255 -4.046 7.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.251 -3.071 10.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.682 -5.798 8.764 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.203 -5.312 10.670 1.00 0.00 H new ATOM 522 N ALA A 324 -7.138 -0.875 2.550 1.00 0.00 N ATOM 523 CA ALA A 324 -7.368 -1.582 1.296 1.00 0.00 C ATOM 524 C ALA A 324 -6.300 -2.643 1.095 1.00 0.00 C ATOM 525 O ALA A 324 -5.294 -2.406 0.425 1.00 0.00 O ATOM 526 CB ALA A 324 -7.372 -0.609 0.127 1.00 0.00 C ATOM 0 H ALA A 324 -6.725 0.052 2.445 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.343 -2.066 1.342 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.545 -1.155 -0.800 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.164 0.126 0.268 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.410 -0.100 0.074 1.00 0.00 H new ATOM 532 N LEU A 325 -6.507 -3.808 1.699 1.00 0.00 N ATOM 533 CA LEU A 325 -5.541 -4.893 1.603 1.00 0.00 C ATOM 534 C LEU A 325 -5.166 -5.166 0.156 1.00 0.00 C ATOM 535 O LEU A 325 -6.002 -5.555 -0.660 1.00 0.00 O ATOM 536 CB LEU A 325 -6.066 -6.148 2.298 1.00 0.00 C ATOM 537 CG LEU A 325 -4.986 -7.091 2.826 1.00 0.00 C ATOM 538 CD1 LEU A 325 -4.125 -7.619 1.690 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.134 -6.402 3.873 1.00 0.00 C ATOM 0 H LEU A 325 -7.332 -4.024 2.258 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.631 -4.587 2.119 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.702 -5.846 3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -6.696 -6.697 1.598 1.00 0.00 H new ATOM 0 HG LEU A 325 -5.480 -7.940 3.297 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -3.364 -8.288 2.091 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -4.750 -8.164 0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -3.643 -6.785 1.181 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.372 -7.093 4.234 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.653 -5.529 3.433 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -4.764 -6.088 4.706 1.00 0.00 H new