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= -0.553 K(o=-0.34,f=-6.7!) USER MOD Set 1.2: A 320 ASN : amide:sc= 0.218 X(o=-0.34,f=-0.8) USER MOD Set 2.1: A 305 CYS SG : rot -127:sc= -1.23 USER MOD Set 2.2: A 307 SER OG : rot 180:sc= 0 USER MOD Set 2.3: A 308 CYS SG : rot -89:sc= 0.377 USER MOD Set 2.4: A 319 CYS SG : rot 177:sc= -0.0927 USER MOD Set 2.5: A 322 CYS SG : rot -67:sc= -4.38! 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= 0.016 USER MOD Single : A 309 ASN : amide:sc= -1.37 K(o=-1.4,f=-2.6!) USER MOD Single : A 311 MET CE :methyl -171:sc= -3.3! (180deg=-3.72!) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 318 HIS : no HD1:sc= -10.7! C(o=-11!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 164 N ASP A 301 9.858 1.339 -2.936 1.00 0.00 N ATOM 165 CA ASP A 301 9.267 0.006 -2.924 1.00 0.00 C ATOM 166 C ASP A 301 7.788 0.052 -2.546 1.00 0.00 C ATOM 167 O ASP A 301 7.077 -0.945 -2.671 1.00 0.00 O ATOM 168 CB ASP A 301 10.025 -0.899 -1.949 1.00 0.00 C ATOM 169 CG ASP A 301 9.914 -2.366 -2.316 1.00 0.00 C ATOM 170 OD1 ASP A 301 8.905 -2.998 -1.940 1.00 0.00 O ATOM 171 OD2 ASP A 301 10.838 -2.883 -2.980 1.00 0.00 O ATOM 0 HA ASP A 301 9.345 -0.400 -3.932 1.00 0.00 H new ATOM 0 HB2 ASP A 301 11.076 -0.610 -1.932 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.637 -0.749 -0.942 1.00 0.00 H new ATOM 176 N TYR A 302 7.328 1.211 -2.077 1.00 0.00 N ATOM 177 CA TYR A 302 5.937 1.379 -1.675 1.00 0.00 C ATOM 178 C TYR A 302 4.979 0.915 -2.761 1.00 0.00 C ATOM 179 O TYR A 302 5.396 0.523 -3.851 1.00 0.00 O ATOM 180 CB TYR A 302 5.660 2.844 -1.358 1.00 0.00 C ATOM 181 CG TYR A 302 6.099 3.238 0.025 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.224 2.662 0.590 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.384 4.165 0.772 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.633 2.992 1.855 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.789 4.509 2.045 1.00 0.00 C ATOM 186 CZ TYR A 302 6.916 3.918 2.586 1.00 0.00 C ATOM 187 OH TYR A 302 7.322 4.252 3.857 1.00 0.00 O ATOM 0 H TYR A 302 7.901 2.047 -1.967 1.00 0.00 H new ATOM 0 HA TYR A 302 5.775 0.766 -0.788 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.171 3.471 -2.088 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.593 3.038 -1.464 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.790 1.938 0.022 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.500 4.622 0.351 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.512 2.530 2.279 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.229 5.235 2.616 1.00 0.00 H new ATOM 0 HH TYR A 302 6.709 4.918 4.232 1.00 0.00 H new ATOM 197 N TRP A 303 3.687 0.984 -2.461 1.00 0.00 N ATOM 198 CA TRP A 303 2.667 0.595 -3.419 1.00 0.00 C ATOM 199 C TRP A 303 1.535 1.607 -3.432 1.00 0.00 C ATOM 200 O TRP A 303 1.440 2.463 -2.551 1.00 0.00 O ATOM 201 CB TRP A 303 2.126 -0.802 -3.118 1.00 0.00 C ATOM 202 CG TRP A 303 1.689 -1.006 -1.698 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.484 -1.252 -0.609 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.341 -0.996 -1.216 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.707 -1.394 0.519 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.385 -1.240 0.169 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.903 -0.801 -1.827 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.767 -1.294 0.952 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.044 -0.855 -1.049 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.971 -1.100 0.326 1.00 0.00 C ATOM 0 H TRP A 303 3.325 1.305 -1.563 1.00 0.00 H new ATOM 0 HA TRP A 303 3.129 0.572 -4.406 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.281 -1.001 -3.777 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.896 -1.536 -3.357 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.561 -1.324 -0.632 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.054 -1.582 1.459 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -0.970 -0.612 -2.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.713 -1.482 2.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.009 -0.705 -1.511 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.881 -1.137 0.906 1.00 0.00 H new ATOM 221 N LYS A 304 0.684 1.508 -4.441 1.00 0.00 N ATOM 222 CA LYS A 304 -0.442 2.423 -4.577 1.00 0.00 C ATOM 223 C LYS A 304 -1.764 1.707 -4.353 1.00 0.00 C ATOM 224 O LYS A 304 -2.191 0.893 -5.173 1.00 0.00 O ATOM 225 CB LYS A 304 -0.440 3.083 -5.957 1.00 0.00 C ATOM 226 CG LYS A 304 -1.608 4.036 -6.175 1.00 0.00 C ATOM 227 CD LYS A 304 -1.390 4.916 -7.395 1.00 0.00 C ATOM 228 CE LYS A 304 -0.413 6.043 -7.103 1.00 0.00 C ATOM 229 NZ LYS A 304 0.551 6.247 -8.220 1.00 0.00 N ATOM 0 H LYS A 304 0.750 0.805 -5.177 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.332 3.193 -3.814 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.494 3.629 -6.089 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -0.466 2.307 -6.722 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.528 3.464 -6.298 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -1.738 4.662 -5.292 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.012 4.310 -8.219 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.343 5.334 -7.718 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -0.966 6.966 -6.928 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.135 5.820 -6.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 1.200 7.024 -7.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 1.097 5.375 -8.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 0.031 6.485 -9.089 1.00 0.00 H new ATOM 243 N CYS A 305 -2.414 2.027 -3.244 1.00 0.00 N ATOM 244 CA CYS A 305 -3.702 1.424 -2.917 1.00 0.00 C ATOM 245 C CYS A 305 -4.731 1.773 -3.996 1.00 0.00 C ATOM 246 O CYS A 305 -5.038 2.940 -4.223 1.00 0.00 O ATOM 247 CB CYS A 305 -4.137 1.885 -1.520 1.00 0.00 C ATOM 248 SG CYS A 305 -5.911 2.107 -1.268 1.00 0.00 S ATOM 0 H CYS A 305 -2.074 2.699 -2.556 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.618 0.337 -2.896 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.776 1.158 -0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -3.639 2.830 -1.301 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.136 3.294 -0.788 1.00 0.00 H new ATOM 254 N THR A 306 -5.227 0.744 -4.679 1.00 0.00 N ATOM 255 CA THR A 306 -6.189 0.920 -5.767 1.00 0.00 C ATOM 256 C THR A 306 -7.532 1.481 -5.297 1.00 0.00 C ATOM 257 O THR A 306 -8.375 1.839 -6.119 1.00 0.00 O ATOM 258 CB THR A 306 -6.414 -0.413 -6.484 1.00 0.00 C ATOM 259 OG1 THR A 306 -6.620 -1.456 -5.548 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.259 -0.815 -7.375 1.00 0.00 C ATOM 0 H THR A 306 -4.977 -0.228 -4.497 1.00 0.00 H new ATOM 0 HA THR A 306 -5.758 1.652 -6.450 1.00 0.00 H new ATOM 0 HB THR A 306 -7.296 -0.262 -7.107 1.00 0.00 H new ATOM 0 HG1 THR A 306 -6.764 -2.300 -6.025 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.483 -1.769 -7.853 1.00 0.00 H new ATOM 0 HG22 THR A 306 -5.107 -0.053 -8.139 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.354 -0.914 -6.775 1.00 0.00 H new ATOM 268 N SER A 307 -7.738 1.557 -3.988 1.00 0.00 N ATOM 269 CA SER A 307 -8.991 2.074 -3.455 1.00 0.00 C ATOM 270 C SER A 307 -9.012 3.597 -3.483 1.00 0.00 C ATOM 271 O SER A 307 -9.708 4.205 -4.297 1.00 0.00 O ATOM 272 CB SER A 307 -9.215 1.569 -2.027 1.00 0.00 C ATOM 273 OG SER A 307 -10.561 1.755 -1.626 1.00 0.00 O ATOM 0 H SER A 307 -7.060 1.270 -3.282 1.00 0.00 H new ATOM 0 HA SER A 307 -9.800 1.710 -4.088 1.00 0.00 H new ATOM 0 HB2 SER A 307 -8.957 0.512 -1.967 1.00 0.00 H new ATOM 0 HB3 SER A 307 -8.552 2.098 -1.343 1.00 0.00 H new ATOM 0 HG SER A 307 -10.679 1.423 -0.711 1.00 0.00 H new ATOM 279 N CYS A 308 -8.249 4.207 -2.588 1.00 0.00 N ATOM 280 CA CYS A 308 -8.183 5.664 -2.505 1.00 0.00 C ATOM 281 C CYS A 308 -6.976 6.224 -3.259 1.00 0.00 C ATOM 282 O CYS A 308 -6.919 7.423 -3.533 1.00 0.00 O ATOM 283 CB CYS A 308 -8.149 6.123 -1.045 1.00 0.00 C ATOM 284 SG CYS A 308 -6.939 5.258 -0.018 1.00 0.00 S ATOM 0 H CYS A 308 -7.666 3.719 -1.908 1.00 0.00 H new ATOM 0 HA CYS A 308 -9.084 6.053 -2.980 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.933 7.191 -1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -9.139 5.987 -0.611 1.00 0.00 H new ATOM 0 HG CYS A 308 -7.487 4.198 0.498 1.00 0.00 H new ATOM 290 N ASN A 309 -6.009 5.359 -3.582 1.00 0.00 N ATOM 291 CA ASN A 309 -4.802 5.777 -4.296 1.00 0.00 C ATOM 292 C ASN A 309 -3.757 6.304 -3.321 1.00 0.00 C ATOM 293 O ASN A 309 -3.007 7.228 -3.636 1.00 0.00 O ATOM 294 CB ASN A 309 -5.123 6.840 -5.351 1.00 0.00 C ATOM 295 CG ASN A 309 -4.358 6.624 -6.642 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.532 5.609 -7.317 1.00 0.00 O ATOM 297 ND2 ASN A 309 -3.506 7.581 -6.994 1.00 0.00 N ATOM 0 H ASN A 309 -6.041 4.364 -3.359 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.398 4.902 -4.805 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.193 6.829 -5.560 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.886 7.826 -4.952 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -2.965 7.491 -7.854 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -3.393 8.406 -6.404 1.00 0.00 H new ATOM 304 N GLU A 310 -3.709 5.700 -2.138 1.00 0.00 N ATOM 305 CA GLU A 310 -2.749 6.099 -1.117 1.00 0.00 C ATOM 306 C GLU A 310 -1.441 5.349 -1.301 1.00 0.00 C ATOM 307 O GLU A 310 -1.405 4.289 -1.926 1.00 0.00 O ATOM 308 CB GLU A 310 -3.305 5.825 0.283 1.00 0.00 C ATOM 309 CG GLU A 310 -2.845 6.826 1.330 1.00 0.00 C ATOM 310 CD GLU A 310 -3.794 8.001 1.472 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.601 8.227 0.546 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.729 8.694 2.509 1.00 0.00 O ATOM 0 H GLU A 310 -4.323 4.933 -1.864 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.567 7.169 -1.222 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.394 5.833 0.240 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -3.005 4.824 0.594 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.750 6.322 2.292 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.854 7.194 1.064 1.00 0.00 H new ATOM 319 N MET A 311 -0.370 5.894 -0.745 1.00 0.00 N ATOM 320 CA MET A 311 0.931 5.264 -0.841 1.00 0.00 C ATOM 321 C MET A 311 1.240 4.525 0.452 1.00 0.00 C ATOM 322 O MET A 311 0.963 5.024 1.543 1.00 0.00 O ATOM 323 CB MET A 311 2.013 6.307 -1.125 1.00 0.00 C ATOM 324 CG MET A 311 1.980 6.852 -2.545 1.00 0.00 C ATOM 325 SD MET A 311 2.305 5.587 -3.790 1.00 0.00 S ATOM 326 CE MET A 311 3.605 4.648 -2.993 1.00 0.00 C ATOM 0 H MET A 311 -0.379 6.771 -0.224 1.00 0.00 H new ATOM 0 HA MET A 311 0.917 4.552 -1.666 1.00 0.00 H new ATOM 0 HB2 MET A 311 1.900 7.135 -0.425 1.00 0.00 H new ATOM 0 HB3 MET A 311 2.991 5.863 -0.938 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.004 7.299 -2.735 1.00 0.00 H new ATOM 0 HG3 MET A 311 2.719 7.647 -2.641 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.022 3.931 -3.700 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.390 5.326 -2.657 1.00 0.00 H new ATOM 0 HE3 MET A 311 3.195 4.115 -2.135 1.00 0.00 H new ATOM 336 N ASN A 312 1.797 3.332 0.327 1.00 0.00 N ATOM 337 CA ASN A 312 2.120 2.525 1.494 1.00 0.00 C ATOM 338 C ASN A 312 3.432 1.784 1.297 1.00 0.00 C ATOM 339 O ASN A 312 3.850 1.538 0.167 1.00 0.00 O ATOM 340 CB ASN A 312 1.003 1.520 1.747 1.00 0.00 C ATOM 341 CG ASN A 312 -0.283 2.182 2.202 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.471 2.452 3.389 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.178 2.448 1.257 1.00 0.00 N ATOM 0 H ASN A 312 2.035 2.901 -0.567 1.00 0.00 H new ATOM 0 HA ASN A 312 2.223 3.189 2.352 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.814 0.955 0.834 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.327 0.805 2.503 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.062 2.893 1.503 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -0.981 2.207 0.286 1.00 0.00 H new ATOM 350 N PRO A 313 4.098 1.401 2.395 1.00 0.00 N ATOM 351 CA PRO A 313 5.355 0.676 2.323 1.00 0.00 C ATOM 352 C PRO A 313 5.138 -0.801 2.036 1.00 0.00 C ATOM 353 O PRO A 313 4.008 -1.286 2.038 1.00 0.00 O ATOM 354 CB PRO A 313 5.954 0.878 3.710 1.00 0.00 C ATOM 355 CG PRO A 313 4.775 0.987 4.607 1.00 0.00 C ATOM 356 CD PRO A 313 3.677 1.631 3.792 1.00 0.00 C ATOM 0 HA PRO A 313 5.998 1.031 1.518 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.593 0.042 3.993 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.569 1.777 3.751 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.467 0.005 4.965 1.00 0.00 H new ATOM 0 HG3 PRO A 313 5.010 1.588 5.486 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.707 1.178 3.998 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.585 2.694 4.013 1.00 0.00 H new ATOM 364 N PRO A 314 6.225 -1.530 1.770 1.00 0.00 N ATOM 365 CA PRO A 314 6.162 -2.960 1.471 1.00 0.00 C ATOM 366 C PRO A 314 5.894 -3.818 2.708 1.00 0.00 C ATOM 367 O PRO A 314 5.468 -4.967 2.590 1.00 0.00 O ATOM 368 CB PRO A 314 7.544 -3.263 0.896 1.00 0.00 C ATOM 369 CG PRO A 314 8.445 -2.236 1.490 1.00 0.00 C ATOM 370 CD PRO A 314 7.606 -1.009 1.727 1.00 0.00 C ATOM 0 HA PRO A 314 5.340 -3.192 0.794 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.868 -4.270 1.158 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.540 -3.202 -0.192 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.878 -2.595 2.424 1.00 0.00 H new ATOM 0 HG3 PRO A 314 9.274 -2.014 0.818 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.876 -0.514 2.660 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.733 -0.277 0.929 1.00 0.00 H new ATOM 378 N LEU A 315 6.166 -3.270 3.892 1.00 0.00 N ATOM 379 CA LEU A 315 5.973 -4.013 5.137 1.00 0.00 C ATOM 380 C LEU A 315 4.538 -4.525 5.286 1.00 0.00 C ATOM 381 O LEU A 315 4.322 -5.714 5.516 1.00 0.00 O ATOM 382 CB LEU A 315 6.359 -3.151 6.342 1.00 0.00 C ATOM 383 CG LEU A 315 7.818 -2.692 6.369 1.00 0.00 C ATOM 384 CD1 LEU A 315 7.952 -1.305 5.762 1.00 0.00 C ATOM 385 CD2 LEU A 315 8.356 -2.708 7.792 1.00 0.00 C ATOM 0 H LEU A 315 6.518 -2.321 4.015 1.00 0.00 H new ATOM 0 HA LEU A 315 6.627 -4.884 5.098 1.00 0.00 H new ATOM 0 HB2 LEU A 315 5.717 -2.271 6.360 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.154 -3.714 7.253 1.00 0.00 H new ATOM 0 HG LEU A 315 8.408 -3.386 5.771 1.00 0.00 H new ATOM 0 HD11 LEU A 315 8.997 -0.995 5.790 1.00 0.00 H new ATOM 0 HD12 LEU A 315 7.607 -1.325 4.728 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.349 -0.599 6.332 1.00 0.00 H new ATOM 0 HD21 LEU A 315 9.395 -2.379 7.792 1.00 0.00 H new ATOM 0 HD22 LEU A 315 7.763 -2.037 8.413 1.00 0.00 H new ATOM 0 HD23 LEU A 315 8.296 -3.720 8.192 1.00 0.00 H new ATOM 397 N PRO A 316 3.533 -3.639 5.164 1.00 0.00 N ATOM 398 CA PRO A 316 2.130 -4.019 5.292 1.00 0.00 C ATOM 399 C PRO A 316 1.542 -4.508 3.976 1.00 0.00 C ATOM 400 O PRO A 316 2.271 -4.806 3.030 1.00 0.00 O ATOM 401 CB PRO A 316 1.473 -2.709 5.715 1.00 0.00 C ATOM 402 CG PRO A 316 2.277 -1.654 5.036 1.00 0.00 C ATOM 403 CD PRO A 316 3.678 -2.199 4.893 1.00 0.00 C ATOM 0 HA PRO A 316 1.981 -4.843 5.989 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.428 -2.671 5.408 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.491 -2.587 6.798 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.854 -1.413 4.061 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.278 -0.733 5.619 1.00 0.00 H new ATOM 0 HD2 PRO A 316 4.075 -2.019 3.894 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.363 -1.728 5.598 1.00 0.00 H new ATOM 411 N SER A 317 0.219 -4.587 3.923 1.00 0.00 N ATOM 412 CA SER A 317 -0.470 -5.037 2.724 1.00 0.00 C ATOM 413 C SER A 317 -1.665 -4.135 2.413 1.00 0.00 C ATOM 414 O SER A 317 -1.882 -3.756 1.265 1.00 0.00 O ATOM 415 CB SER A 317 -0.916 -6.489 2.888 1.00 0.00 C ATOM 416 OG SER A 317 0.198 -7.353 3.020 1.00 0.00 O ATOM 0 H SER A 317 -0.398 -4.345 4.698 1.00 0.00 H new ATOM 0 HA SER A 317 0.222 -4.978 1.884 1.00 0.00 H new ATOM 0 HB2 SER A 317 -1.556 -6.579 3.766 1.00 0.00 H new ATOM 0 HB3 SER A 317 -1.513 -6.789 2.026 1.00 0.00 H new ATOM 0 HG SER A 317 -0.114 -8.276 3.125 1.00 0.00 H new ATOM 422 N HIS A 318 -2.427 -3.775 3.443 1.00 0.00 N ATOM 423 CA HIS A 318 -3.583 -2.896 3.256 1.00 0.00 C ATOM 424 C HIS A 318 -3.194 -1.451 3.496 1.00 0.00 C ATOM 425 O HIS A 318 -2.334 -1.148 4.325 1.00 0.00 O ATOM 426 CB HIS A 318 -4.764 -3.273 4.173 1.00 0.00 C ATOM 427 CG HIS A 318 -4.398 -4.186 5.284 1.00 0.00 C ATOM 428 ND1 HIS A 318 -4.868 -5.473 5.410 1.00 0.00 N ATOM 429 CD2 HIS A 318 -3.582 -3.978 6.318 1.00 0.00 C ATOM 430 CE1 HIS A 318 -4.346 -6.020 6.491 1.00 0.00 C ATOM 431 NE2 HIS A 318 -3.557 -5.129 7.065 1.00 0.00 N ATOM 0 H HIS A 318 -2.269 -4.073 4.406 1.00 0.00 H new ATOM 0 HA HIS A 318 -3.911 -3.023 2.224 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -5.191 -2.362 4.591 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -5.542 -3.743 3.571 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -3.039 -3.069 6.529 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -4.532 -7.023 6.846 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -3.019 -5.273 7.920 1.00 0.00 H new ATOM 440 N CYS A 319 -3.836 -0.566 2.758 1.00 0.00 N ATOM 441 CA CYS A 319 -3.579 0.861 2.862 1.00 0.00 C ATOM 442 C CYS A 319 -3.717 1.325 4.312 1.00 0.00 C ATOM 443 O CYS A 319 -4.649 0.934 5.017 1.00 0.00 O ATOM 444 CB CYS A 319 -4.538 1.611 1.934 1.00 0.00 C ATOM 445 SG CYS A 319 -4.815 3.351 2.343 1.00 0.00 S ATOM 0 H CYS A 319 -4.548 -0.813 2.071 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.556 1.076 2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.152 1.552 0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.499 1.097 1.941 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.588 3.890 1.447 1.00 0.00 H new ATOM 450 N ASN A 320 -2.771 2.151 4.751 1.00 0.00 N ATOM 451 CA ASN A 320 -2.760 2.665 6.120 1.00 0.00 C ATOM 452 C ASN A 320 -3.739 3.822 6.299 1.00 0.00 C ATOM 453 O ASN A 320 -3.419 4.830 6.929 1.00 0.00 O ATOM 454 CB ASN A 320 -1.348 3.116 6.502 1.00 0.00 C ATOM 455 CG ASN A 320 -0.498 1.974 7.022 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.593 1.598 8.191 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.340 1.418 6.156 1.00 0.00 N ATOM 0 H ASN A 320 -1.997 2.481 4.175 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.076 1.855 6.778 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.863 3.559 5.632 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.411 3.894 7.263 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.939 0.646 6.450 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.385 1.762 5.197 1.00 0.00 H new ATOM 464 N ARG A 321 -4.937 3.666 5.751 1.00 0.00 N ATOM 465 CA ARG A 321 -5.975 4.681 5.850 1.00 0.00 C ATOM 466 C ARG A 321 -7.342 4.023 5.731 1.00 0.00 C ATOM 467 O ARG A 321 -8.151 4.063 6.658 1.00 0.00 O ATOM 468 CB ARG A 321 -5.811 5.735 4.752 1.00 0.00 C ATOM 469 CG ARG A 321 -4.436 6.384 4.718 1.00 0.00 C ATOM 470 CD ARG A 321 -4.190 7.241 5.950 1.00 0.00 C ATOM 471 NE ARG A 321 -4.448 8.656 5.693 1.00 0.00 N ATOM 472 CZ ARG A 321 -3.968 9.646 6.442 1.00 0.00 C ATOM 473 NH1 ARG A 321 -3.207 9.381 7.497 1.00 0.00 N ATOM 474 NH2 ARG A 321 -4.252 10.905 6.136 1.00 0.00 N ATOM 0 H ARG A 321 -5.215 2.836 5.228 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.888 5.176 6.817 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -6.007 5.271 3.785 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.564 6.510 4.892 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -3.670 5.611 4.653 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.345 6.999 3.823 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -4.829 6.898 6.764 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -3.159 7.115 6.280 1.00 0.00 H new ATOM 0 HE ARG A 321 -5.031 8.900 4.892 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -2.987 8.414 7.737 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -2.842 10.144 8.067 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -4.838 11.114 5.327 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -3.885 11.664 6.709 1.00 0.00 H new ATOM 488 N CYS A 322 -7.578 3.407 4.580 1.00 0.00 N ATOM 489 CA CYS A 322 -8.832 2.720 4.319 1.00 0.00 C ATOM 490 C CYS A 322 -8.694 1.212 4.553 1.00 0.00 C ATOM 491 O CYS A 322 -9.691 0.491 4.590 1.00 0.00 O ATOM 492 CB CYS A 322 -9.299 3.007 2.884 1.00 0.00 C ATOM 493 SG CYS A 322 -8.496 2.001 1.609 1.00 0.00 S ATOM 0 H CYS A 322 -6.911 3.370 3.809 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.582 3.095 5.015 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.376 2.847 2.828 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -9.121 4.059 2.662 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.237 2.317 1.536 1.00 0.00 H new ATOM 498 N TRP A 323 -7.453 0.736 4.707 1.00 0.00 N ATOM 499 CA TRP A 323 -7.199 -0.687 4.930 1.00 0.00 C ATOM 500 C TRP A 323 -7.437 -1.485 3.653 1.00 0.00 C ATOM 501 O TRP A 323 -7.807 -2.658 3.705 1.00 0.00 O ATOM 502 CB TRP A 323 -8.096 -1.226 6.048 1.00 0.00 C ATOM 503 CG TRP A 323 -7.349 -1.866 7.180 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.717 -1.227 8.208 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.169 -3.271 7.409 1.00 0.00 C ATOM 506 NE1 TRP A 323 -6.161 -2.147 9.064 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.425 -3.406 8.596 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.566 -4.428 6.728 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -6.073 -4.649 9.119 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.215 -5.660 7.249 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.477 -5.761 8.435 1.00 0.00 C ATOM 0 H TRP A 323 -6.614 1.315 4.681 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.156 -0.798 5.226 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.699 -0.407 6.442 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.787 -1.955 5.625 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.662 -0.155 8.330 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.637 -1.927 9.911 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.136 -4.360 5.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.502 -4.730 10.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.515 -6.560 6.732 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.222 -6.738 8.817 1.00 0.00 H new ATOM 522 N ALA A 324 -7.226 -0.845 2.508 1.00 0.00 N ATOM 523 CA ALA A 324 -7.419 -1.503 1.221 1.00 0.00 C ATOM 524 C ALA A 324 -6.384 -2.596 1.020 1.00 0.00 C ATOM 525 O ALA A 324 -5.434 -2.430 0.256 1.00 0.00 O ATOM 526 CB ALA A 324 -7.342 -0.490 0.090 1.00 0.00 C ATOM 0 H ALA A 324 -6.922 0.127 2.445 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.409 -1.959 1.214 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.488 -0.997 -0.864 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.118 0.263 0.223 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.364 -0.009 0.099 1.00 0.00 H new ATOM 532 N LEU A 325 -6.567 -3.710 1.722 1.00 0.00 N ATOM 533 CA LEU A 325 -5.640 -4.829 1.630 1.00 0.00 C ATOM 534 C LEU A 325 -5.265 -5.109 0.182 1.00 0.00 C ATOM 535 O LEU A 325 -6.102 -5.508 -0.628 1.00 0.00 O ATOM 536 CB LEU A 325 -6.231 -6.070 2.300 1.00 0.00 C ATOM 537 CG LEU A 325 -5.230 -7.185 2.604 1.00 0.00 C ATOM 538 CD1 LEU A 325 -5.220 -8.215 1.488 1.00 0.00 C ATOM 539 CD2 LEU A 325 -3.837 -6.616 2.821 1.00 0.00 C ATOM 0 H LEU A 325 -7.349 -3.860 2.360 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.726 -4.562 2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.708 -5.768 3.232 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -7.014 -6.472 1.657 1.00 0.00 H new ATOM 0 HG LEU A 325 -5.542 -7.680 3.524 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -4.501 -9.000 1.724 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -6.214 -8.651 1.387 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -4.938 -7.734 0.551 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.142 -7.428 3.036 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.515 -6.090 1.922 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -3.854 -5.921 3.661 1.00 0.00 H new