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 312 ASN : amide:sc= -1.2 K(o=-1.2,f=-7.3!) USER MOD Set 1.2: A 320 ASN : amide:sc= 0 X(o=-1.2,f=-1.2) USER MOD Set 2.1: A 305 CYS SG : rot -128:sc= -0.858 USER MOD Set 2.2: A 308 CYS SG : rot 180:sc= 0.142 USER MOD Set 2.3: A 319 CYS SG : rot 176:sc= 0.0682 USER MOD Set 2.4: A 322 CYS SG : rot -114:sc= -3.75! 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= -1.08 K(o=-1.1,f=-1.9) USER MOD Single : A 311 MET CE :methyl -165:sc= -3.4! (180deg=-3.74!) 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 ----------------------------------------------------------------- ATOM 164 N ASP A 301 9.793 1.379 -2.898 1.00 0.00 N ATOM 165 CA ASP A 301 9.158 0.067 -2.977 1.00 0.00 C ATOM 166 C ASP A 301 7.681 0.132 -2.591 1.00 0.00 C ATOM 167 O ASP A 301 6.957 -0.856 -2.720 1.00 0.00 O ATOM 168 CB ASP A 301 9.888 -0.927 -2.072 1.00 0.00 C ATOM 169 CG ASP A 301 11.219 -1.366 -2.650 1.00 0.00 C ATOM 170 OD1 ASP A 301 11.215 -2.087 -3.670 1.00 0.00 O ATOM 171 OD2 ASP A 301 12.266 -0.990 -2.082 1.00 0.00 O ATOM 0 HA ASP A 301 9.221 -0.269 -4.012 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.052 -0.472 -1.095 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.257 -1.802 -1.915 1.00 0.00 H new ATOM 176 N TYR A 302 7.234 1.294 -2.112 1.00 0.00 N ATOM 177 CA TYR A 302 5.846 1.474 -1.706 1.00 0.00 C ATOM 178 C TYR A 302 4.879 0.986 -2.774 1.00 0.00 C ATOM 179 O TYR A 302 5.290 0.565 -3.855 1.00 0.00 O ATOM 180 CB TYR A 302 5.571 2.946 -1.424 1.00 0.00 C ATOM 181 CG TYR A 302 5.999 3.370 -0.047 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.128 2.816 0.534 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.272 4.305 0.678 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.528 3.175 1.795 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.668 4.677 1.946 1.00 0.00 C ATOM 186 CZ TYR A 302 6.798 4.110 2.503 1.00 0.00 C ATOM 187 OH TYR A 302 7.195 4.474 3.769 1.00 0.00 O ATOM 0 H TYR A 302 7.817 2.123 -1.997 1.00 0.00 H new ATOM 0 HA TYR A 302 5.691 0.882 -0.804 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.091 3.555 -2.164 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.505 3.140 -1.543 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.704 2.087 -0.017 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.387 4.746 0.244 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.409 2.729 2.233 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.098 5.408 2.500 1.00 0.00 H new ATOM 0 HH TYR A 302 6.574 5.142 4.127 1.00 0.00 H new ATOM 197 N TRP A 303 3.589 1.068 -2.472 1.00 0.00 N ATOM 198 CA TRP A 303 2.567 0.656 -3.417 1.00 0.00 C ATOM 199 C TRP A 303 1.427 1.659 -3.448 1.00 0.00 C ATOM 200 O TRP A 303 1.324 2.529 -2.582 1.00 0.00 O ATOM 201 CB TRP A 303 2.034 -0.738 -3.086 1.00 0.00 C ATOM 202 CG TRP A 303 1.600 -0.914 -1.661 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.397 -1.120 -0.566 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.250 -0.914 -1.182 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.618 -1.248 0.565 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.297 -1.123 0.209 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.993 -0.754 -1.798 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.857 -1.177 0.991 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.134 -0.808 -1.020 1.00 0.00 C ATOM 210 CH2 TRP A 303 -2.062 -1.018 0.358 1.00 0.00 C ATOM 0 H TRP A 303 3.230 1.415 -1.583 1.00 0.00 H new ATOM 0 HA TRP A 303 3.028 0.618 -4.404 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.189 -0.955 -3.740 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.808 -1.472 -3.311 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.475 -1.174 -0.585 1.00 0.00 H new ATOM 0 HE1 TRP A 303 1.966 -1.409 1.510 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.061 -0.591 -2.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.803 -1.338 2.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.100 -0.685 -1.487 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.973 -1.056 0.936 1.00 0.00 H new ATOM 221 N LYS A 304 0.576 1.533 -4.456 1.00 0.00 N ATOM 222 CA LYS A 304 -0.560 2.434 -4.608 1.00 0.00 C ATOM 223 C LYS A 304 -1.872 1.709 -4.360 1.00 0.00 C ATOM 224 O LYS A 304 -2.311 0.896 -5.175 1.00 0.00 O ATOM 225 CB LYS A 304 -0.574 3.060 -6.002 1.00 0.00 C ATOM 226 CG LYS A 304 -1.717 4.045 -6.209 1.00 0.00 C ATOM 227 CD LYS A 304 -1.703 4.623 -7.615 1.00 0.00 C ATOM 228 CE LYS A 304 -0.439 5.425 -7.875 1.00 0.00 C ATOM 229 NZ LYS A 304 -0.504 6.166 -9.165 1.00 0.00 N ATOM 0 H LYS A 304 0.649 0.818 -5.180 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.452 3.224 -3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.373 3.572 -6.172 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -0.647 2.268 -6.748 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.668 3.544 -6.029 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -1.640 4.853 -5.481 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.778 3.815 -8.342 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.575 5.261 -7.756 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -0.283 6.131 -7.059 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.420 4.754 -7.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 0.378 6.700 -9.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -0.627 5.491 -9.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -1.308 6.825 -9.147 1.00 0.00 H new ATOM 243 N CYS A 305 -2.498 2.017 -3.234 1.00 0.00 N ATOM 244 CA CYS A 305 -3.771 1.401 -2.877 1.00 0.00 C ATOM 245 C CYS A 305 -4.825 1.715 -3.942 1.00 0.00 C ATOM 246 O CYS A 305 -5.141 2.873 -4.199 1.00 0.00 O ATOM 247 CB CYS A 305 -4.186 1.879 -1.479 1.00 0.00 C ATOM 248 SG CYS A 305 -5.961 2.016 -1.172 1.00 0.00 S ATOM 0 H CYS A 305 -2.147 2.689 -2.551 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.671 0.316 -2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.764 1.193 -0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -3.732 2.854 -1.303 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.231 3.199 -0.705 1.00 0.00 H new ATOM 254 N THR A 306 -5.338 0.663 -4.578 1.00 0.00 N ATOM 255 CA THR A 306 -6.329 0.805 -5.647 1.00 0.00 C ATOM 256 C THR A 306 -7.664 1.354 -5.147 1.00 0.00 C ATOM 257 O THR A 306 -8.540 1.683 -5.949 1.00 0.00 O ATOM 258 CB THR A 306 -6.553 -0.543 -6.333 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.214 -1.445 -5.463 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.271 -1.203 -6.790 1.00 0.00 C ATOM 0 H THR A 306 -5.083 -0.303 -4.371 1.00 0.00 H new ATOM 0 HA THR A 306 -5.928 1.528 -6.357 1.00 0.00 H new ATOM 0 HB THR A 306 -7.161 -0.322 -7.210 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.350 -2.301 -5.921 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.502 -2.155 -7.268 1.00 0.00 H new ATOM 0 HG22 THR A 306 -4.761 -0.554 -7.502 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.624 -1.377 -5.930 1.00 0.00 H new ATOM 268 N SER A 307 -7.827 1.453 -3.834 1.00 0.00 N ATOM 269 CA SER A 307 -9.066 1.961 -3.265 1.00 0.00 C ATOM 270 C SER A 307 -9.113 3.481 -3.341 1.00 0.00 C ATOM 271 O SER A 307 -9.836 4.053 -4.156 1.00 0.00 O ATOM 272 CB SER A 307 -9.210 1.500 -1.813 1.00 0.00 C ATOM 273 OG SER A 307 -10.438 0.824 -1.611 1.00 0.00 O ATOM 0 H SER A 307 -7.120 1.190 -3.147 1.00 0.00 H new ATOM 0 HA SER A 307 -9.898 1.563 -3.846 1.00 0.00 H new ATOM 0 HB2 SER A 307 -8.382 0.841 -1.554 1.00 0.00 H new ATOM 0 HB3 SER A 307 -9.152 2.361 -1.147 1.00 0.00 H new ATOM 0 HG SER A 307 -10.504 0.538 -0.676 1.00 0.00 H new ATOM 279 N CYS A 308 -8.341 4.125 -2.478 1.00 0.00 N ATOM 280 CA CYS A 308 -8.294 5.584 -2.437 1.00 0.00 C ATOM 281 C CYS A 308 -7.110 6.143 -3.228 1.00 0.00 C ATOM 282 O CYS A 308 -7.058 7.343 -3.499 1.00 0.00 O ATOM 283 CB CYS A 308 -8.240 6.081 -0.991 1.00 0.00 C ATOM 284 SG CYS A 308 -6.985 5.276 0.028 1.00 0.00 S ATOM 0 H CYS A 308 -7.738 3.664 -1.797 1.00 0.00 H new ATOM 0 HA CYS A 308 -9.208 5.947 -2.907 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.053 7.155 -0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -9.216 5.929 -0.531 1.00 0.00 H new ATOM 0 HG CYS A 308 -7.021 5.768 1.231 1.00 0.00 H new ATOM 290 N ASN A 309 -6.158 5.278 -3.589 1.00 0.00 N ATOM 291 CA ASN A 309 -4.977 5.699 -4.341 1.00 0.00 C ATOM 292 C ASN A 309 -3.924 6.276 -3.404 1.00 0.00 C ATOM 293 O ASN A 309 -3.206 7.211 -3.758 1.00 0.00 O ATOM 294 CB ASN A 309 -5.344 6.726 -5.419 1.00 0.00 C ATOM 295 CG ASN A 309 -4.695 6.419 -6.754 1.00 0.00 C ATOM 296 OD1 ASN A 309 -3.807 7.142 -7.206 1.00 0.00 O ATOM 297 ND2 ASN A 309 -5.136 5.342 -7.393 1.00 0.00 N ATOM 0 H ASN A 309 -6.184 4.282 -3.372 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.565 4.819 -4.835 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.427 6.749 -5.541 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -5.039 7.719 -5.090 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -4.737 5.085 -8.296 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -5.874 4.771 -6.981 1.00 0.00 H new ATOM 304 N GLU A 310 -3.834 5.705 -2.207 1.00 0.00 N ATOM 305 CA GLU A 310 -2.863 6.155 -1.219 1.00 0.00 C ATOM 306 C GLU A 310 -1.548 5.414 -1.393 1.00 0.00 C ATOM 307 O GLU A 310 -1.505 4.338 -1.989 1.00 0.00 O ATOM 308 CB GLU A 310 -3.392 5.932 0.201 1.00 0.00 C ATOM 309 CG GLU A 310 -2.891 6.954 1.208 1.00 0.00 C ATOM 310 CD GLU A 310 -3.953 7.969 1.585 1.00 0.00 C ATOM 311 OE1 GLU A 310 -5.110 7.560 1.816 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.628 9.174 1.647 1.00 0.00 O ATOM 0 H GLU A 310 -4.422 4.930 -1.899 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.697 7.222 -1.371 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.482 5.958 0.181 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -3.103 4.935 0.534 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.552 6.438 2.106 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -2.027 7.474 0.794 1.00 0.00 H new ATOM 319 N MET A 311 -0.480 5.986 -0.859 1.00 0.00 N ATOM 320 CA MET A 311 0.828 5.368 -0.946 1.00 0.00 C ATOM 321 C MET A 311 1.153 4.671 0.365 1.00 0.00 C ATOM 322 O MET A 311 0.901 5.208 1.443 1.00 0.00 O ATOM 323 CB MET A 311 1.894 6.417 -1.269 1.00 0.00 C ATOM 324 CG MET A 311 1.858 6.903 -2.710 1.00 0.00 C ATOM 325 SD MET A 311 2.153 5.579 -3.899 1.00 0.00 S ATOM 326 CE MET A 311 3.483 4.691 -3.094 1.00 0.00 C ATOM 0 H MET A 311 -0.496 6.876 -0.362 1.00 0.00 H new ATOM 0 HA MET A 311 0.819 4.631 -1.749 1.00 0.00 H new ATOM 0 HB2 MET A 311 1.764 7.271 -0.604 1.00 0.00 H new ATOM 0 HB3 MET A 311 2.878 5.998 -1.061 1.00 0.00 H new ATOM 0 HG2 MET A 311 0.888 7.357 -2.912 1.00 0.00 H new ATOM 0 HG3 MET A 311 2.609 7.681 -2.845 1.00 0.00 H new ATOM 0 HE1 MET A 311 3.955 4.016 -3.808 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.222 5.401 -2.723 1.00 0.00 H new ATOM 0 HE3 MET A 311 3.083 4.115 -2.260 1.00 0.00 H new ATOM 336 N ASN A 312 1.693 3.468 0.271 1.00 0.00 N ATOM 337 CA ASN A 312 2.028 2.695 1.456 1.00 0.00 C ATOM 338 C ASN A 312 3.341 1.953 1.273 1.00 0.00 C ATOM 339 O ASN A 312 3.762 1.693 0.148 1.00 0.00 O ATOM 340 CB ASN A 312 0.916 1.694 1.745 1.00 0.00 C ATOM 341 CG ASN A 312 -0.388 2.366 2.124 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.605 2.717 3.284 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.267 2.548 1.145 1.00 0.00 N ATOM 0 H ASN A 312 1.909 3.005 -0.612 1.00 0.00 H new ATOM 0 HA ASN A 312 2.136 3.384 2.294 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.757 1.070 0.866 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.228 1.033 2.553 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.163 2.994 1.341 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.046 2.242 0.198 1.00 0.00 H new ATOM 350 N PRO A 313 4.005 1.588 2.380 1.00 0.00 N ATOM 351 CA PRO A 313 5.263 0.863 2.324 1.00 0.00 C ATOM 352 C PRO A 313 5.051 -0.620 2.071 1.00 0.00 C ATOM 353 O PRO A 313 3.923 -1.110 2.092 1.00 0.00 O ATOM 354 CB PRO A 313 5.858 1.098 3.709 1.00 0.00 C ATOM 355 CG PRO A 313 4.674 1.211 4.600 1.00 0.00 C ATOM 356 CD PRO A 313 3.577 1.839 3.771 1.00 0.00 C ATOM 0 HA PRO A 313 5.905 1.200 1.510 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.505 0.274 4.009 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.463 2.004 3.734 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.370 0.231 4.969 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.901 1.824 5.472 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.608 1.386 3.980 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.481 2.906 3.975 1.00 0.00 H new ATOM 364 N PRO A 314 6.140 -1.351 1.817 1.00 0.00 N ATOM 365 CA PRO A 314 6.084 -2.788 1.551 1.00 0.00 C ATOM 366 C PRO A 314 5.824 -3.614 2.812 1.00 0.00 C ATOM 367 O PRO A 314 5.399 -4.766 2.726 1.00 0.00 O ATOM 368 CB PRO A 314 7.467 -3.095 0.980 1.00 0.00 C ATOM 369 CG PRO A 314 8.362 -2.052 1.554 1.00 0.00 C ATOM 370 CD PRO A 314 7.518 -0.823 1.755 1.00 0.00 C ATOM 0 HA PRO A 314 5.264 -3.044 0.881 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.796 -4.095 1.260 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.462 -3.055 -0.109 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.790 -2.386 2.499 1.00 0.00 H new ATOM 0 HG3 PRO A 314 9.195 -1.844 0.882 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.787 -0.298 2.671 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.639 -0.115 0.935 1.00 0.00 H new ATOM 378 N LEU A 315 6.101 -3.033 3.979 1.00 0.00 N ATOM 379 CA LEU A 315 5.915 -3.738 5.247 1.00 0.00 C ATOM 380 C LEU A 315 4.496 -4.296 5.390 1.00 0.00 C ATOM 381 O LEU A 315 4.315 -5.489 5.630 1.00 0.00 O ATOM 382 CB LEU A 315 6.232 -2.806 6.420 1.00 0.00 C ATOM 383 CG LEU A 315 7.602 -3.021 7.068 1.00 0.00 C ATOM 384 CD1 LEU A 315 8.181 -1.698 7.545 1.00 0.00 C ATOM 385 CD2 LEU A 315 7.497 -4.006 8.222 1.00 0.00 C ATOM 0 H LEU A 315 6.453 -2.080 4.073 1.00 0.00 H new ATOM 0 HA LEU A 315 6.604 -4.583 5.256 1.00 0.00 H new ATOM 0 HB2 LEU A 315 6.170 -1.775 6.072 1.00 0.00 H new ATOM 0 HB3 LEU A 315 5.463 -2.932 7.182 1.00 0.00 H new ATOM 0 HG LEU A 315 8.275 -3.439 6.319 1.00 0.00 H new ATOM 0 HD11 LEU A 315 9.155 -1.871 8.003 1.00 0.00 H new ATOM 0 HD12 LEU A 315 8.294 -1.023 6.697 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.510 -1.250 8.278 1.00 0.00 H new ATOM 0 HD21 LEU A 315 8.480 -4.147 8.671 1.00 0.00 H new ATOM 0 HD22 LEU A 315 6.808 -3.616 8.972 1.00 0.00 H new ATOM 0 HD23 LEU A 315 7.127 -4.962 7.852 1.00 0.00 H new ATOM 397 N PRO A 316 3.471 -3.441 5.248 1.00 0.00 N ATOM 398 CA PRO A 316 2.076 -3.851 5.367 1.00 0.00 C ATOM 399 C PRO A 316 1.500 -4.348 4.048 1.00 0.00 C ATOM 400 O PRO A 316 2.233 -4.587 3.088 1.00 0.00 O ATOM 401 CB PRO A 316 1.387 -2.558 5.792 1.00 0.00 C ATOM 402 CG PRO A 316 2.184 -1.473 5.148 1.00 0.00 C ATOM 403 CD PRO A 316 3.588 -2.002 4.971 1.00 0.00 C ATOM 0 HA PRO A 316 1.945 -4.682 6.060 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.349 -2.536 5.461 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.378 -2.452 6.877 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.752 -1.196 4.186 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.185 -0.576 5.767 1.00 0.00 H new ATOM 0 HD2 PRO A 316 3.958 -1.820 3.962 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.284 -1.520 5.657 1.00 0.00 H new ATOM 411 N SER A 317 0.180 -4.493 4.006 1.00 0.00 N ATOM 412 CA SER A 317 -0.496 -4.952 2.802 1.00 0.00 C ATOM 413 C SER A 317 -1.662 -4.032 2.452 1.00 0.00 C ATOM 414 O SER A 317 -1.835 -3.660 1.293 1.00 0.00 O ATOM 415 CB SER A 317 -0.979 -6.390 2.974 1.00 0.00 C ATOM 416 OG SER A 317 -0.046 -7.309 2.433 1.00 0.00 O ATOM 0 H SER A 317 -0.441 -4.299 4.792 1.00 0.00 H new ATOM 0 HA SER A 317 0.218 -4.925 1.979 1.00 0.00 H new ATOM 0 HB2 SER A 317 -1.131 -6.602 4.032 1.00 0.00 H new ATOM 0 HB3 SER A 317 -1.944 -6.514 2.482 1.00 0.00 H new ATOM 0 HG SER A 317 -0.377 -8.223 2.557 1.00 0.00 H new ATOM 422 N HIS A 318 -2.453 -3.641 3.451 1.00 0.00 N ATOM 423 CA HIS A 318 -3.572 -2.737 3.198 1.00 0.00 C ATOM 424 C HIS A 318 -3.150 -1.300 3.418 1.00 0.00 C ATOM 425 O HIS A 318 -2.204 -1.014 4.152 1.00 0.00 O ATOM 426 CB HIS A 318 -4.822 -3.028 4.052 1.00 0.00 C ATOM 427 CG HIS A 318 -4.594 -3.810 5.295 1.00 0.00 C ATOM 428 ND1 HIS A 318 -5.457 -4.787 5.736 1.00 0.00 N ATOM 429 CD2 HIS A 318 -3.614 -3.737 6.202 1.00 0.00 C ATOM 430 CE1 HIS A 318 -5.010 -5.283 6.872 1.00 0.00 C ATOM 431 NE2 HIS A 318 -3.887 -4.661 7.181 1.00 0.00 N ATOM 0 H HIS A 318 -2.343 -3.929 4.423 1.00 0.00 H new ATOM 0 HA HIS A 318 -3.851 -2.906 2.158 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -5.282 -2.078 4.323 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -5.542 -3.566 3.435 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.763 -3.073 6.170 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -5.481 -6.064 7.451 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -3.317 -4.837 8.009 1.00 0.00 H new ATOM 440 N CYS A 319 -3.869 -0.403 2.773 1.00 0.00 N ATOM 441 CA CYS A 319 -3.599 1.017 2.877 1.00 0.00 C ATOM 442 C CYS A 319 -3.725 1.471 4.330 1.00 0.00 C ATOM 443 O CYS A 319 -4.626 1.044 5.049 1.00 0.00 O ATOM 444 CB CYS A 319 -4.565 1.769 1.960 1.00 0.00 C ATOM 445 SG CYS A 319 -4.794 3.521 2.339 1.00 0.00 S ATOM 0 H CYS A 319 -4.654 -0.637 2.165 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.579 1.233 2.560 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.207 1.681 0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.536 1.276 2.002 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.571 4.060 1.447 1.00 0.00 H new ATOM 450 N ASN A 320 -2.802 2.326 4.755 1.00 0.00 N ATOM 451 CA ASN A 320 -2.786 2.829 6.129 1.00 0.00 C ATOM 452 C ASN A 320 -3.843 3.908 6.361 1.00 0.00 C ATOM 453 O ASN A 320 -3.657 4.800 7.189 1.00 0.00 O ATOM 454 CB ASN A 320 -1.398 3.381 6.467 1.00 0.00 C ATOM 455 CG ASN A 320 -0.524 2.359 7.167 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.259 2.468 8.363 1.00 0.00 O ATOM 457 ND2 ASN A 320 -0.070 1.358 6.420 1.00 0.00 N ATOM 0 H ASN A 320 -2.051 2.688 4.167 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.022 1.991 6.785 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.907 3.708 5.550 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.505 4.260 7.103 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.524 0.640 6.835 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -0.315 1.307 5.431 1.00 0.00 H new ATOM 464 N ARG A 321 -4.957 3.819 5.641 1.00 0.00 N ATOM 465 CA ARG A 321 -6.041 4.781 5.783 1.00 0.00 C ATOM 466 C ARG A 321 -7.386 4.075 5.666 1.00 0.00 C ATOM 467 O ARG A 321 -8.210 4.124 6.580 1.00 0.00 O ATOM 468 CB ARG A 321 -5.931 5.873 4.716 1.00 0.00 C ATOM 469 CG ARG A 321 -4.602 6.613 4.732 1.00 0.00 C ATOM 470 CD ARG A 321 -4.792 8.111 4.927 1.00 0.00 C ATOM 471 NE ARG A 321 -3.905 8.644 5.957 1.00 0.00 N ATOM 472 CZ ARG A 321 -3.691 9.943 6.150 1.00 0.00 C ATOM 473 NH1 ARG A 321 -4.298 10.844 5.386 1.00 0.00 N ATOM 474 NH2 ARG A 321 -2.869 10.345 7.110 1.00 0.00 N ATOM 0 H ARG A 321 -5.132 3.088 4.952 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.966 5.245 6.767 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -6.075 5.424 3.733 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.738 6.591 4.859 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -3.976 6.219 5.532 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.074 6.432 3.796 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -4.605 8.626 3.985 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -5.828 8.313 5.200 1.00 0.00 H new ATOM 0 HE ARG A 321 -3.421 7.982 6.564 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -4.932 10.542 4.647 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -4.130 11.838 5.539 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -2.400 9.658 7.701 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -2.705 11.341 7.257 1.00 0.00 H new ATOM 488 N CYS A 322 -7.596 3.417 4.533 1.00 0.00 N ATOM 489 CA CYS A 322 -8.833 2.692 4.281 1.00 0.00 C ATOM 490 C CYS A 322 -8.673 1.196 4.568 1.00 0.00 C ATOM 491 O CYS A 322 -9.661 0.464 4.631 1.00 0.00 O ATOM 492 CB CYS A 322 -9.282 2.907 2.831 1.00 0.00 C ATOM 493 SG CYS A 322 -8.374 1.926 1.610 1.00 0.00 S ATOM 0 H CYS A 322 -6.920 3.371 3.770 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.595 3.082 4.956 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.343 2.669 2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -9.174 3.963 2.583 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.684 2.718 0.844 1.00 0.00 H new ATOM 498 N TRP A 323 -7.427 0.743 4.731 1.00 0.00 N ATOM 499 CA TRP A 323 -7.153 -0.664 4.997 1.00 0.00 C ATOM 500 C TRP A 323 -7.454 -1.518 3.766 1.00 0.00 C ATOM 501 O TRP A 323 -7.897 -2.660 3.886 1.00 0.00 O ATOM 502 CB TRP A 323 -7.964 -1.164 6.196 1.00 0.00 C ATOM 503 CG TRP A 323 -7.139 -1.379 7.428 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.391 -0.447 8.088 1.00 0.00 C ATOM 505 CD2 TRP A 323 -6.981 -2.606 8.152 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.780 -1.018 9.178 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.127 -2.342 9.238 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.480 -3.901 7.987 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.763 -3.325 10.157 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.118 -4.877 8.899 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.267 -4.583 9.971 1.00 0.00 C ATOM 0 H TRP A 323 -6.596 1.332 4.683 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.093 -0.756 5.235 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.752 -0.444 6.417 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.454 -2.100 5.928 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.294 0.588 7.796 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.168 -0.535 9.835 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.137 -4.136 7.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.107 -3.102 10.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.498 -5.881 8.782 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.003 -5.366 10.666 1.00 0.00 H new ATOM 522 N ALA A 324 -7.194 -0.966 2.582 1.00 0.00 N ATOM 523 CA ALA A 324 -7.422 -1.694 1.339 1.00 0.00 C ATOM 524 C ALA A 324 -6.319 -2.718 1.128 1.00 0.00 C ATOM 525 O ALA A 324 -5.332 -2.448 0.442 1.00 0.00 O ATOM 526 CB ALA A 324 -7.483 -0.736 0.161 1.00 0.00 C ATOM 0 H ALA A 324 -6.827 -0.022 2.459 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.379 -2.212 1.409 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.654 -1.298 -0.757 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.298 -0.028 0.310 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.541 -0.193 0.084 1.00 0.00 H new ATOM 532 N LEU A 325 -6.475 -3.886 1.741 1.00 0.00 N ATOM 533 CA LEU A 325 -5.472 -4.935 1.636 1.00 0.00 C ATOM 534 C LEU A 325 -5.101 -5.197 0.185 1.00 0.00 C ATOM 535 O LEU A 325 -5.929 -5.615 -0.624 1.00 0.00 O ATOM 536 CB LEU A 325 -5.947 -6.207 2.338 1.00 0.00 C ATOM 537 CG LEU A 325 -4.827 -7.112 2.851 1.00 0.00 C ATOM 538 CD1 LEU A 325 -3.969 -7.612 1.702 1.00 0.00 C ATOM 539 CD2 LEU A 325 -3.982 -6.391 3.882 1.00 0.00 C ATOM 0 H LEU A 325 -7.284 -4.128 2.313 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.568 -4.596 2.142 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.582 -5.926 3.178 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -6.568 -6.777 1.646 1.00 0.00 H new ATOM 0 HG LEU A 325 -5.283 -7.977 3.333 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -3.179 -8.254 2.091 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -4.587 -8.179 1.006 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -3.524 -6.763 1.183 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.191 -7.054 4.233 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.538 -5.503 3.432 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -4.608 -6.096 4.724 1.00 0.00 H new