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 -126:sc= -0.413 USER MOD Set 1.2: A 308 CYS SG : rot -88:sc= 0.363 USER MOD Set 1.3: A 319 CYS SG : rot 176:sc= -0.191 USER MOD Set 1.4: A 322 CYS SG : rot -65:sc= -4.51! USER MOD Set 2.1: A 304 LYS NZ :NH3+ 171:sc= 1.24 (180deg=0) USER MOD Set 2.2: A 309 ASN : amide:sc= -0.265 K(o=0.98,f=-7.1!) USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 306 THR OG1 : rot -20:sc= 0.575 USER MOD Single : A 307 SER OG : rot 180:sc= 0 USER MOD Single : A 311 MET CE :methyl 160:sc= -3.59! (180deg=-4.45!) USER MOD Single : A 312 ASN : amide:sc= -1.55 K(o=-1.5,f=-8.2!) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 318 HIS : no HD1:sc= -11.2! C(o=-11!,f=-12!) USER MOD Single : A 320 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 164 N ASP A 301 9.916 1.135 -2.747 1.00 0.00 N ATOM 165 CA ASP A 301 9.302 -0.188 -2.676 1.00 0.00 C ATOM 166 C ASP A 301 7.819 -0.106 -2.317 1.00 0.00 C ATOM 167 O ASP A 301 7.108 -1.110 -2.360 1.00 0.00 O ATOM 168 CB ASP A 301 10.035 -1.055 -1.651 1.00 0.00 C ATOM 169 CG ASP A 301 11.457 -1.373 -2.073 1.00 0.00 C ATOM 170 OD1 ASP A 301 12.069 -0.538 -2.769 1.00 0.00 O ATOM 171 OD2 ASP A 301 11.957 -2.457 -1.705 1.00 0.00 O ATOM 0 HA ASP A 301 9.384 -0.641 -3.664 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.051 -0.541 -0.690 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.485 -1.985 -1.507 1.00 0.00 H new ATOM 176 N TYR A 302 7.356 1.086 -1.951 1.00 0.00 N ATOM 177 CA TYR A 302 5.962 1.281 -1.577 1.00 0.00 C ATOM 178 C TYR A 302 5.016 0.858 -2.688 1.00 0.00 C ATOM 179 O TYR A 302 5.447 0.481 -3.779 1.00 0.00 O ATOM 180 CB TYR A 302 5.712 2.746 -1.241 1.00 0.00 C ATOM 181 CG TYR A 302 6.171 3.115 0.142 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.288 2.508 0.689 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.490 4.057 0.900 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.723 2.822 1.950 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.920 4.383 2.171 1.00 0.00 C ATOM 186 CZ TYR A 302 7.038 3.762 2.694 1.00 0.00 C ATOM 187 OH TYR A 302 7.472 4.082 3.960 1.00 0.00 O ATOM 0 H TYR A 302 7.927 1.930 -1.906 1.00 0.00 H new ATOM 0 HA TYR A 302 5.768 0.657 -0.705 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.227 3.373 -1.969 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.647 2.958 -1.334 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.827 1.772 0.111 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.615 4.540 0.492 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.597 2.337 2.360 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.385 5.119 2.753 1.00 0.00 H new ATOM 0 HH TYR A 302 6.880 4.761 4.347 1.00 0.00 H new ATOM 197 N TRP A 303 3.720 0.946 -2.411 1.00 0.00 N ATOM 198 CA TRP A 303 2.710 0.599 -3.395 1.00 0.00 C ATOM 199 C TRP A 303 1.591 1.626 -3.392 1.00 0.00 C ATOM 200 O TRP A 303 1.499 2.461 -2.489 1.00 0.00 O ATOM 201 CB TRP A 303 2.144 -0.798 -3.143 1.00 0.00 C ATOM 202 CG TRP A 303 1.692 -1.036 -1.734 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.475 -1.313 -0.646 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.338 -1.027 -1.264 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.685 -1.475 0.469 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.371 -1.302 0.115 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.899 -0.809 -1.879 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.789 -1.368 0.888 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.046 -0.873 -1.111 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.986 -1.150 0.259 1.00 0.00 C ATOM 0 H TRP A 303 3.347 1.255 -1.513 1.00 0.00 H new ATOM 0 HA TRP A 303 3.188 0.598 -4.375 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.302 -0.963 -3.815 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.904 -1.537 -3.398 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.552 -1.393 -0.660 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.022 -1.689 1.408 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -0.957 -0.594 -2.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.744 -1.583 1.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.006 -0.706 -1.577 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.901 -1.193 0.831 1.00 0.00 H new ATOM 221 N LYS A 304 0.747 1.563 -4.412 1.00 0.00 N ATOM 222 CA LYS A 304 -0.368 2.494 -4.537 1.00 0.00 C ATOM 223 C LYS A 304 -1.701 1.787 -4.356 1.00 0.00 C ATOM 224 O LYS A 304 -2.130 1.014 -5.213 1.00 0.00 O ATOM 225 CB LYS A 304 -0.336 3.194 -5.895 1.00 0.00 C ATOM 226 CG LYS A 304 -1.443 4.221 -6.071 1.00 0.00 C ATOM 227 CD LYS A 304 -1.373 4.889 -7.436 1.00 0.00 C ATOM 228 CE LYS A 304 -0.320 5.985 -7.467 1.00 0.00 C ATOM 229 NZ LYS A 304 -0.834 7.230 -8.102 1.00 0.00 N ATOM 0 H LYS A 304 0.812 0.878 -5.165 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.263 3.239 -3.748 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.629 3.686 -6.019 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -0.416 2.445 -6.683 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.412 3.737 -5.951 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -1.366 4.978 -5.290 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.145 4.142 -8.196 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.346 5.311 -7.686 1.00 0.00 H new ATOM 0 HE2 LYS A 304 0.006 6.204 -6.450 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.555 5.633 -8.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 -0.145 7.998 -7.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -0.978 7.067 -9.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -1.738 7.496 -7.662 1.00 0.00 H new ATOM 243 N CYS A 305 -2.359 2.068 -3.241 1.00 0.00 N ATOM 244 CA CYS A 305 -3.656 1.470 -2.947 1.00 0.00 C ATOM 245 C CYS A 305 -4.672 1.860 -4.025 1.00 0.00 C ATOM 246 O CYS A 305 -4.949 3.038 -4.235 1.00 0.00 O ATOM 247 CB CYS A 305 -4.102 1.896 -1.540 1.00 0.00 C ATOM 248 SG CYS A 305 -5.877 2.135 -1.299 1.00 0.00 S ATOM 0 H CYS A 305 -2.017 2.707 -2.523 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.582 0.383 -2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.759 1.143 -0.830 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -3.594 2.827 -1.288 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.092 3.317 -0.802 1.00 0.00 H new ATOM 254 N THR A 306 -5.193 0.855 -4.725 1.00 0.00 N ATOM 255 CA THR A 306 -6.149 1.075 -5.813 1.00 0.00 C ATOM 256 C THR A 306 -7.483 1.642 -5.329 1.00 0.00 C ATOM 257 O THR A 306 -8.322 2.035 -6.141 1.00 0.00 O ATOM 258 CB THR A 306 -6.391 -0.233 -6.566 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.318 -0.041 -7.621 1.00 0.00 O ATOM 260 CG2 THR A 306 -6.925 -1.341 -5.683 1.00 0.00 C ATOM 0 H THR A 306 -4.969 -0.126 -4.558 1.00 0.00 H new ATOM 0 HA THR A 306 -5.706 1.818 -6.476 1.00 0.00 H new ATOM 0 HB THR A 306 -5.415 -0.532 -6.948 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.834 0.776 -7.459 1.00 0.00 H new ATOM 0 HG21 THR A 306 -7.075 -2.241 -6.279 1.00 0.00 H new ATOM 0 HG22 THR A 306 -6.210 -1.548 -4.887 1.00 0.00 H new ATOM 0 HG23 THR A 306 -7.875 -1.033 -5.247 1.00 0.00 H new ATOM 268 N SER A 307 -7.687 1.684 -4.019 1.00 0.00 N ATOM 269 CA SER A 307 -8.929 2.203 -3.466 1.00 0.00 C ATOM 270 C SER A 307 -8.936 3.725 -3.473 1.00 0.00 C ATOM 271 O SER A 307 -9.626 4.353 -4.277 1.00 0.00 O ATOM 272 CB SER A 307 -9.131 1.684 -2.040 1.00 0.00 C ATOM 273 OG SER A 307 -10.386 1.038 -1.904 1.00 0.00 O ATOM 0 H SER A 307 -7.012 1.367 -3.323 1.00 0.00 H new ATOM 0 HA SER A 307 -9.750 1.854 -4.092 1.00 0.00 H new ATOM 0 HB2 SER A 307 -8.331 0.988 -1.786 1.00 0.00 H new ATOM 0 HB3 SER A 307 -9.067 2.513 -1.336 1.00 0.00 H new ATOM 0 HG SER A 307 -10.489 0.714 -0.985 1.00 0.00 H new ATOM 279 N CYS A 308 -8.166 4.310 -2.568 1.00 0.00 N ATOM 280 CA CYS A 308 -8.080 5.763 -2.457 1.00 0.00 C ATOM 281 C CYS A 308 -6.869 6.322 -3.204 1.00 0.00 C ATOM 282 O CYS A 308 -6.799 7.524 -3.459 1.00 0.00 O ATOM 283 CB CYS A 308 -8.033 6.187 -0.987 1.00 0.00 C ATOM 284 SG CYS A 308 -6.801 5.312 0.001 1.00 0.00 S ATOM 0 H CYS A 308 -7.590 3.802 -1.897 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.976 6.176 -2.921 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.829 7.257 -0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -9.016 6.028 -0.544 1.00 0.00 H new ATOM 0 HG CYS A 308 -7.321 4.218 0.474 1.00 0.00 H new ATOM 290 N ASN A 309 -5.913 5.451 -3.545 1.00 0.00 N ATOM 291 CA ASN A 309 -4.704 5.866 -4.259 1.00 0.00 C ATOM 292 C ASN A 309 -3.652 6.379 -3.283 1.00 0.00 C ATOM 293 O ASN A 309 -2.916 7.318 -3.583 1.00 0.00 O ATOM 294 CB ASN A 309 -5.021 6.938 -5.306 1.00 0.00 C ATOM 295 CG ASN A 309 -4.303 6.692 -6.619 1.00 0.00 C ATOM 296 OD1 ASN A 309 -3.386 7.427 -6.986 1.00 0.00 O ATOM 297 ND2 ASN A 309 -4.718 5.654 -7.335 1.00 0.00 N ATOM 0 H ASN A 309 -5.955 4.453 -3.337 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.307 4.992 -4.775 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.096 6.964 -5.482 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.738 7.916 -4.918 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -4.273 5.439 -8.227 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -5.482 5.071 -6.993 1.00 0.00 H new ATOM 304 N GLU A 310 -3.583 5.745 -2.117 1.00 0.00 N ATOM 305 CA GLU A 310 -2.615 6.126 -1.097 1.00 0.00 C ATOM 306 C GLU A 310 -1.330 5.334 -1.270 1.00 0.00 C ATOM 307 O GLU A 310 -1.323 4.271 -1.891 1.00 0.00 O ATOM 308 CB GLU A 310 -3.185 5.881 0.302 1.00 0.00 C ATOM 309 CG GLU A 310 -2.693 6.872 1.345 1.00 0.00 C ATOM 310 CD GLU A 310 -3.601 8.078 1.476 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.304 8.402 0.496 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.609 8.701 2.560 1.00 0.00 O ATOM 0 H GLU A 310 -4.186 4.965 -1.856 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.400 7.189 -1.210 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.273 5.927 0.255 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.922 4.872 0.620 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.619 6.371 2.310 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.689 7.204 1.080 1.00 0.00 H new ATOM 319 N MET A 311 -0.245 5.846 -0.709 1.00 0.00 N ATOM 320 CA MET A 311 1.037 5.174 -0.793 1.00 0.00 C ATOM 321 C MET A 311 1.318 4.442 0.510 1.00 0.00 C ATOM 322 O MET A 311 1.008 4.942 1.592 1.00 0.00 O ATOM 323 CB MET A 311 2.151 6.179 -1.092 1.00 0.00 C ATOM 324 CG MET A 311 2.106 6.729 -2.510 1.00 0.00 C ATOM 325 SD MET A 311 3.657 6.498 -3.403 1.00 0.00 S ATOM 326 CE MET A 311 4.025 4.792 -3.007 1.00 0.00 C ATOM 0 H MET A 311 -0.230 6.725 -0.191 1.00 0.00 H new ATOM 0 HA MET A 311 1.004 4.450 -1.607 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.081 7.007 -0.387 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.116 5.700 -0.927 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.301 6.240 -3.058 1.00 0.00 H new ATOM 0 HG3 MET A 311 1.868 7.792 -2.474 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.728 4.392 -3.738 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.466 4.736 -2.012 1.00 0.00 H new ATOM 0 HE3 MET A 311 3.106 4.207 -3.030 1.00 0.00 H new ATOM 336 N ASN A 312 1.886 3.251 0.405 1.00 0.00 N ATOM 337 CA ASN A 312 2.185 2.450 1.583 1.00 0.00 C ATOM 338 C ASN A 312 3.489 1.689 1.410 1.00 0.00 C ATOM 339 O ASN A 312 3.925 1.439 0.288 1.00 0.00 O ATOM 340 CB ASN A 312 1.050 1.463 1.832 1.00 0.00 C ATOM 341 CG ASN A 312 -0.252 2.153 2.188 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.497 2.481 3.349 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.096 2.375 1.188 1.00 0.00 N ATOM 0 H ASN A 312 2.149 2.818 -0.480 1.00 0.00 H new ATOM 0 HA ASN A 312 2.288 3.121 2.436 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.902 0.852 0.941 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.332 0.787 2.639 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -1.989 2.834 1.367 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -0.852 2.086 0.241 1.00 0.00 H new ATOM 350 N PRO A 313 4.126 1.294 2.522 1.00 0.00 N ATOM 351 CA PRO A 313 5.374 0.549 2.476 1.00 0.00 C ATOM 352 C PRO A 313 5.136 -0.933 2.236 1.00 0.00 C ATOM 353 O PRO A 313 4.002 -1.402 2.274 1.00 0.00 O ATOM 354 CB PRO A 313 5.962 0.781 3.863 1.00 0.00 C ATOM 355 CG PRO A 313 4.770 0.884 4.745 1.00 0.00 C ATOM 356 CD PRO A 313 3.683 1.526 3.913 1.00 0.00 C ATOM 0 HA PRO A 313 6.026 0.871 1.664 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.612 -0.041 4.164 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.562 1.690 3.895 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.460 -0.100 5.097 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.990 1.484 5.628 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.711 1.072 4.105 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.587 2.590 4.131 1.00 0.00 H new ATOM 364 N PRO A 314 6.208 -1.681 1.969 1.00 0.00 N ATOM 365 CA PRO A 314 6.130 -3.118 1.717 1.00 0.00 C ATOM 366 C PRO A 314 5.903 -3.944 2.988 1.00 0.00 C ATOM 367 O PRO A 314 5.474 -5.095 2.914 1.00 0.00 O ATOM 368 CB PRO A 314 7.481 -3.446 1.089 1.00 0.00 C ATOM 369 CG PRO A 314 8.415 -2.400 1.593 1.00 0.00 C ATOM 370 CD PRO A 314 7.592 -1.174 1.887 1.00 0.00 C ATOM 0 HA PRO A 314 5.279 -3.365 1.082 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.816 -4.443 1.375 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.423 -3.430 0.001 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.929 -2.743 2.491 1.00 0.00 H new ATOM 0 HG3 PRO A 314 9.183 -2.180 0.851 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.900 -0.702 2.820 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.697 -0.426 1.101 1.00 0.00 H new ATOM 378 N LEU A 315 6.222 -3.369 4.150 1.00 0.00 N ATOM 379 CA LEU A 315 6.074 -4.085 5.419 1.00 0.00 C ATOM 380 C LEU A 315 4.637 -4.576 5.646 1.00 0.00 C ATOM 381 O LEU A 315 4.432 -5.701 6.103 1.00 0.00 O ATOM 382 CB LEU A 315 6.574 -3.214 6.589 1.00 0.00 C ATOM 383 CG LEU A 315 5.514 -2.412 7.356 1.00 0.00 C ATOM 384 CD1 LEU A 315 5.602 -2.696 8.847 1.00 0.00 C ATOM 385 CD2 LEU A 315 5.676 -0.922 7.088 1.00 0.00 C ATOM 0 H LEU A 315 6.581 -2.418 4.239 1.00 0.00 H new ATOM 0 HA LEU A 315 6.696 -4.979 5.370 1.00 0.00 H new ATOM 0 HB2 LEU A 315 7.090 -3.861 7.298 1.00 0.00 H new ATOM 0 HB3 LEU A 315 7.314 -2.514 6.200 1.00 0.00 H new ATOM 0 HG LEU A 315 4.530 -2.722 7.005 1.00 0.00 H new ATOM 0 HD11 LEU A 315 4.842 -2.118 9.373 1.00 0.00 H new ATOM 0 HD12 LEU A 315 5.437 -3.759 9.025 1.00 0.00 H new ATOM 0 HD13 LEU A 315 6.590 -2.415 9.213 1.00 0.00 H new ATOM 0 HD21 LEU A 315 4.916 -0.368 7.640 1.00 0.00 H new ATOM 0 HD22 LEU A 315 6.666 -0.600 7.411 1.00 0.00 H new ATOM 0 HD23 LEU A 315 5.562 -0.730 6.021 1.00 0.00 H new ATOM 397 N PRO A 316 3.625 -3.750 5.330 1.00 0.00 N ATOM 398 CA PRO A 316 2.225 -4.099 5.493 1.00 0.00 C ATOM 399 C PRO A 316 1.632 -4.661 4.208 1.00 0.00 C ATOM 400 O PRO A 316 2.358 -5.140 3.337 1.00 0.00 O ATOM 401 CB PRO A 316 1.584 -2.746 5.842 1.00 0.00 C ATOM 402 CG PRO A 316 2.567 -1.694 5.406 1.00 0.00 C ATOM 403 CD PRO A 316 3.742 -2.407 4.785 1.00 0.00 C ATOM 0 HA PRO A 316 2.063 -4.873 6.244 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.629 -2.623 5.330 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.384 -2.674 6.911 1.00 0.00 H new ATOM 0 HG2 PRO A 316 2.108 -1.013 4.689 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.888 -1.092 6.256 1.00 0.00 H new ATOM 0 HD2 PRO A 316 3.687 -2.406 3.696 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.689 -1.941 5.057 1.00 0.00 H new ATOM 411 N SER A 317 0.311 -4.601 4.089 1.00 0.00 N ATOM 412 CA SER A 317 -0.366 -5.104 2.902 1.00 0.00 C ATOM 413 C SER A 317 -1.550 -4.214 2.523 1.00 0.00 C ATOM 414 O SER A 317 -1.759 -3.917 1.348 1.00 0.00 O ATOM 415 CB SER A 317 -0.827 -6.543 3.133 1.00 0.00 C ATOM 416 OG SER A 317 0.278 -7.402 3.355 1.00 0.00 O ATOM 0 H SER A 317 -0.310 -4.210 4.798 1.00 0.00 H new ATOM 0 HA SER A 317 0.340 -5.088 2.072 1.00 0.00 H new ATOM 0 HB2 SER A 317 -1.499 -6.580 3.991 1.00 0.00 H new ATOM 0 HB3 SER A 317 -1.394 -6.890 2.269 1.00 0.00 H new ATOM 0 HG SER A 317 -0.043 -8.316 3.502 1.00 0.00 H new ATOM 422 N HIS A 318 -2.312 -3.775 3.521 1.00 0.00 N ATOM 423 CA HIS A 318 -3.460 -2.901 3.272 1.00 0.00 C ATOM 424 C HIS A 318 -3.085 -1.449 3.503 1.00 0.00 C ATOM 425 O HIS A 318 -2.223 -1.135 4.324 1.00 0.00 O ATOM 426 CB HIS A 318 -4.675 -3.265 4.151 1.00 0.00 C ATOM 427 CG HIS A 318 -4.346 -4.161 5.288 1.00 0.00 C ATOM 428 ND1 HIS A 318 -4.854 -5.432 5.440 1.00 0.00 N ATOM 429 CD2 HIS A 318 -3.534 -3.953 6.323 1.00 0.00 C ATOM 430 CE1 HIS A 318 -4.355 -5.968 6.537 1.00 0.00 C ATOM 431 NE2 HIS A 318 -3.546 -5.087 7.096 1.00 0.00 N ATOM 0 H HIS A 318 -2.159 -4.006 4.503 1.00 0.00 H new ATOM 0 HA HIS A 318 -3.745 -3.046 2.230 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -5.118 -2.348 4.540 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -5.431 -3.745 3.529 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.968 -3.054 6.519 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -4.571 -6.957 6.913 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -3.018 -5.226 7.958 1.00 0.00 H new ATOM 440 N CYS A 319 -3.743 -0.570 2.767 1.00 0.00 N ATOM 441 CA CYS A 319 -3.499 0.859 2.870 1.00 0.00 C ATOM 442 C CYS A 319 -3.657 1.325 4.318 1.00 0.00 C ATOM 443 O CYS A 319 -4.585 0.914 5.017 1.00 0.00 O ATOM 444 CB CYS A 319 -4.456 1.598 1.930 1.00 0.00 C ATOM 445 SG CYS A 319 -4.709 3.350 2.301 1.00 0.00 S ATOM 0 H CYS A 319 -4.457 -0.824 2.085 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.475 1.083 2.570 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.077 1.511 0.912 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.423 1.095 1.955 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.467 3.882 1.388 1.00 0.00 H new ATOM 450 N ASN A 320 -2.731 2.170 4.763 1.00 0.00 N ATOM 451 CA ASN A 320 -2.738 2.685 6.133 1.00 0.00 C ATOM 452 C ASN A 320 -3.761 3.804 6.327 1.00 0.00 C ATOM 453 O ASN A 320 -3.534 4.735 7.101 1.00 0.00 O ATOM 454 CB ASN A 320 -1.340 3.186 6.510 1.00 0.00 C ATOM 455 CG ASN A 320 -0.753 2.431 7.687 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.988 2.783 8.843 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.017 1.389 7.397 1.00 0.00 N ATOM 0 H ASN A 320 -1.960 2.516 4.192 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.026 1.863 6.788 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.677 3.086 5.651 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.390 4.248 6.752 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.441 0.844 8.147 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.184 1.134 6.424 1.00 0.00 H new ATOM 464 N ARG A 321 -4.889 3.703 5.637 1.00 0.00 N ATOM 465 CA ARG A 321 -5.949 4.696 5.747 1.00 0.00 C ATOM 466 C ARG A 321 -7.304 4.016 5.622 1.00 0.00 C ATOM 467 O ARG A 321 -8.119 4.049 6.544 1.00 0.00 O ATOM 468 CB ARG A 321 -5.801 5.769 4.665 1.00 0.00 C ATOM 469 CG ARG A 321 -4.493 6.539 4.736 1.00 0.00 C ATOM 470 CD ARG A 321 -4.586 7.706 5.706 1.00 0.00 C ATOM 471 NE ARG A 321 -4.278 7.306 7.078 1.00 0.00 N ATOM 472 CZ ARG A 321 -3.947 8.161 8.042 1.00 0.00 C ATOM 473 NH1 ARG A 321 -3.877 9.462 7.791 1.00 0.00 N ATOM 474 NH2 ARG A 321 -3.683 7.714 9.263 1.00 0.00 N ATOM 0 H ARG A 321 -5.094 2.940 4.992 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.874 5.178 6.722 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -5.881 5.297 3.686 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.630 6.472 4.748 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -3.691 5.869 5.047 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.233 6.909 3.744 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -3.898 8.492 5.395 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -5.590 8.129 5.669 1.00 0.00 H new ATOM 0 HE ARG A 321 -4.319 6.314 7.310 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -4.078 9.812 6.854 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -3.623 10.112 8.535 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -3.734 6.715 9.462 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -3.429 8.369 10.002 1.00 0.00 H new ATOM 488 N CYS A 322 -7.530 3.395 4.472 1.00 0.00 N ATOM 489 CA CYS A 322 -8.775 2.692 4.210 1.00 0.00 C ATOM 490 C CYS A 322 -8.624 1.186 4.450 1.00 0.00 C ATOM 491 O CYS A 322 -9.611 0.450 4.437 1.00 0.00 O ATOM 492 CB CYS A 322 -9.241 2.966 2.773 1.00 0.00 C ATOM 493 SG CYS A 322 -8.382 2.003 1.502 1.00 0.00 S ATOM 0 H CYS A 322 -6.861 3.365 3.702 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.529 3.063 4.904 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.309 2.759 2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -9.108 4.026 2.558 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.128 2.344 1.473 1.00 0.00 H new ATOM 498 N TRP A 323 -7.386 0.727 4.664 1.00 0.00 N ATOM 499 CA TRP A 323 -7.125 -0.693 4.899 1.00 0.00 C ATOM 500 C TRP A 323 -7.349 -1.502 3.625 1.00 0.00 C ATOM 501 O TRP A 323 -7.693 -2.682 3.682 1.00 0.00 O ATOM 502 CB TRP A 323 -8.030 -1.230 6.011 1.00 0.00 C ATOM 503 CG TRP A 323 -7.290 -1.832 7.167 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.660 -1.161 8.176 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.116 -3.229 7.445 1.00 0.00 C ATOM 506 NE1 TRP A 323 -6.110 -2.053 9.065 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.377 -3.326 8.639 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.515 -4.407 6.801 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -6.033 -4.551 9.205 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.170 -5.621 7.365 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.438 -5.686 8.557 1.00 0.00 C ATOM 0 H TRP A 323 -6.554 1.317 4.679 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.084 -0.795 5.205 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.657 -0.417 6.379 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.697 -1.982 5.590 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.602 -0.086 8.263 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.588 -1.806 9.906 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.081 -4.368 5.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.467 -4.603 10.123 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.471 -6.536 6.877 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.188 -6.651 8.973 1.00 0.00 H new ATOM 522 N ALA A 324 -7.151 -0.861 2.476 1.00 0.00 N ATOM 523 CA ALA A 324 -7.333 -1.528 1.192 1.00 0.00 C ATOM 524 C ALA A 324 -6.290 -2.614 0.999 1.00 0.00 C ATOM 525 O ALA A 324 -5.336 -2.444 0.237 1.00 0.00 O ATOM 526 CB ALA A 324 -7.258 -0.521 0.056 1.00 0.00 C ATOM 0 H ALA A 324 -6.866 0.116 2.409 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.320 -1.991 1.185 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.396 -1.035 -0.895 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.041 0.227 0.181 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.284 -0.032 0.067 1.00 0.00 H new ATOM 532 N LEU A 325 -6.469 -3.729 1.698 1.00 0.00 N ATOM 533 CA LEU A 325 -5.536 -4.842 1.610 1.00 0.00 C ATOM 534 C LEU A 325 -5.172 -5.129 0.159 1.00 0.00 C ATOM 535 O LEU A 325 -6.021 -5.511 -0.647 1.00 0.00 O ATOM 536 CB LEU A 325 -6.121 -6.082 2.289 1.00 0.00 C ATOM 537 CG LEU A 325 -5.114 -7.184 2.628 1.00 0.00 C ATOM 538 CD1 LEU A 325 -5.032 -8.205 1.504 1.00 0.00 C ATOM 539 CD2 LEU A 325 -3.744 -6.596 2.918 1.00 0.00 C ATOM 0 H LEU A 325 -7.253 -3.885 2.332 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.620 -4.569 2.133 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.617 -5.771 3.209 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -6.889 -6.503 1.639 1.00 0.00 H new ATOM 0 HG LEU A 325 -5.462 -7.693 3.527 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -4.310 -8.978 1.767 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -6.011 -8.659 1.353 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -4.715 -7.711 0.586 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.046 -7.399 3.156 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.388 -6.054 2.042 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -3.813 -5.913 3.764 1.00 0.00 H new