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 -129:sc= -0.905 USER MOD Set 1.2: A 308 CYS SG : rot -87:sc= 0.349 USER MOD Set 1.3: A 319 CYS SG : rot 176:sc= 0.938 USER MOD Set 1.4: A 322 CYS SG : rot -68:sc= -4.44! USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 304 LYS NZ :NH3+ -127:sc= 0.0416 (180deg=-0.236) USER MOD Single : A 306 THR OG1 : rot 180:sc= 0.0846 USER MOD Single : A 307 SER OG : rot 180:sc= 0 USER MOD Single : A 309 ASN : amide:sc= -1.75 K(o=-1.7,f=-5.7!) USER MOD Single : A 311 MET CE :methyl 151:sc= -3.41! (180deg=-4.31!) USER MOD Single : A 312 ASN : amide:sc= -0.917 K(o=-0.92,f=-6!) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 318 HIS : no HD1:sc= -10.9! 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 9.828 1.243 -2.926 1.00 0.00 N ATOM 165 CA ASP A 301 9.175 -0.061 -2.913 1.00 0.00 C ATOM 166 C ASP A 301 7.700 0.049 -2.528 1.00 0.00 C ATOM 167 O ASP A 301 6.955 -0.925 -2.626 1.00 0.00 O ATOM 168 CB ASP A 301 9.898 -1.003 -1.947 1.00 0.00 C ATOM 169 CG ASP A 301 10.151 -2.369 -2.553 1.00 0.00 C ATOM 170 OD1 ASP A 301 9.201 -3.177 -2.613 1.00 0.00 O ATOM 171 OD2 ASP A 301 11.300 -2.631 -2.968 1.00 0.00 O ATOM 0 HA ASP A 301 9.227 -0.466 -3.923 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.848 -0.558 -1.652 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.304 -1.115 -1.040 1.00 0.00 H new ATOM 176 N TYR A 302 7.280 1.234 -2.085 1.00 0.00 N ATOM 177 CA TYR A 302 5.895 1.452 -1.686 1.00 0.00 C ATOM 178 C TYR A 302 4.927 0.979 -2.757 1.00 0.00 C ATOM 179 O TYR A 302 5.339 0.542 -3.832 1.00 0.00 O ATOM 180 CB TYR A 302 5.652 2.931 -1.408 1.00 0.00 C ATOM 181 CG TYR A 302 6.085 3.343 -0.030 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.221 2.790 0.536 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.354 4.260 0.714 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.625 3.133 1.801 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.756 4.618 1.987 1.00 0.00 C ATOM 186 CZ TYR A 302 6.894 4.051 2.527 1.00 0.00 C ATOM 187 OH TYR A 302 7.296 4.400 3.797 1.00 0.00 O ATOM 0 H TYR A 302 7.880 2.054 -1.995 1.00 0.00 H new ATOM 0 HA TYR A 302 5.720 0.872 -0.780 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.188 3.528 -2.146 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.591 3.150 -1.531 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.800 2.075 -0.029 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.461 4.698 0.293 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.511 2.687 2.227 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.184 5.336 2.556 1.00 0.00 H new ATOM 0 HH TYR A 302 6.672 5.058 4.168 1.00 0.00 H new ATOM 197 N TRP A 303 3.638 1.085 -2.465 1.00 0.00 N ATOM 198 CA TRP A 303 2.617 0.684 -3.418 1.00 0.00 C ATOM 199 C TRP A 303 1.479 1.689 -3.445 1.00 0.00 C ATOM 200 O TRP A 303 1.381 2.559 -2.578 1.00 0.00 O ATOM 201 CB TRP A 303 2.086 -0.713 -3.105 1.00 0.00 C ATOM 202 CG TRP A 303 1.653 -0.906 -1.683 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.451 -1.129 -0.591 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.305 -0.908 -1.204 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.674 -1.268 0.538 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.351 -1.137 0.185 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.938 -0.738 -1.819 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.803 -1.199 0.966 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.081 -0.799 -1.042 1.00 0.00 C ATOM 210 CH2 TRP A 303 -2.008 -1.029 0.334 1.00 0.00 C ATOM 0 H TRP A 303 3.278 1.443 -1.581 1.00 0.00 H new ATOM 0 HA TRP A 303 3.079 0.657 -4.405 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.241 -0.923 -3.761 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.860 -1.444 -3.339 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.529 -1.187 -0.613 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.023 -1.440 1.481 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.005 -0.562 -2.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.749 -1.375 2.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.047 -0.666 -1.507 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.919 -1.074 0.912 1.00 0.00 H new ATOM 221 N LYS A 304 0.628 1.568 -4.451 1.00 0.00 N ATOM 222 CA LYS A 304 -0.504 2.473 -4.606 1.00 0.00 C ATOM 223 C LYS A 304 -1.825 1.750 -4.384 1.00 0.00 C ATOM 224 O LYS A 304 -2.252 0.942 -5.209 1.00 0.00 O ATOM 225 CB LYS A 304 -0.494 3.114 -5.995 1.00 0.00 C ATOM 226 CG LYS A 304 -1.658 4.066 -6.235 1.00 0.00 C ATOM 227 CD LYS A 304 -1.188 5.505 -6.370 1.00 0.00 C ATOM 228 CE LYS A 304 -0.554 6.007 -5.083 1.00 0.00 C ATOM 229 NZ LYS A 304 -0.434 7.491 -5.065 1.00 0.00 N ATOM 0 H LYS A 304 0.698 0.852 -5.174 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.406 3.253 -3.851 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.442 3.657 -6.129 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -0.517 2.327 -6.749 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.190 3.770 -7.140 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.366 3.990 -5.410 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -0.467 5.579 -7.185 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.033 6.142 -6.633 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -1.152 5.681 -4.232 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.434 5.561 -4.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 0.549 7.757 -4.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -0.704 7.872 -5.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -1.063 7.881 -4.335 1.00 0.00 H new ATOM 243 N CYS A 305 -2.472 2.057 -3.269 1.00 0.00 N ATOM 244 CA CYS A 305 -3.757 1.448 -2.938 1.00 0.00 C ATOM 245 C CYS A 305 -4.795 1.804 -4.007 1.00 0.00 C ATOM 246 O CYS A 305 -5.097 2.973 -4.231 1.00 0.00 O ATOM 247 CB CYS A 305 -4.185 1.896 -1.534 1.00 0.00 C ATOM 248 SG CYS A 305 -5.962 2.070 -1.258 1.00 0.00 S ATOM 0 H CYS A 305 -2.130 2.724 -2.577 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.669 0.362 -2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.795 1.179 -0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -3.710 2.854 -1.320 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.208 3.235 -0.737 1.00 0.00 H new ATOM 254 N THR A 306 -5.312 0.778 -4.681 1.00 0.00 N ATOM 255 CA THR A 306 -6.289 0.963 -5.756 1.00 0.00 C ATOM 256 C THR A 306 -7.628 1.505 -5.256 1.00 0.00 C ATOM 257 O THR A 306 -8.494 1.860 -6.057 1.00 0.00 O ATOM 258 CB THR A 306 -6.514 -0.361 -6.489 1.00 0.00 C ATOM 259 OG1 THR A 306 -6.468 -1.449 -5.584 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.495 -0.624 -7.575 1.00 0.00 C ATOM 0 H THR A 306 -5.069 -0.196 -4.501 1.00 0.00 H new ATOM 0 HA THR A 306 -5.874 1.707 -6.436 1.00 0.00 H new ATOM 0 HB THR A 306 -7.498 -0.272 -6.950 1.00 0.00 H new ATOM 0 HG1 THR A 306 -6.616 -2.286 -6.071 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.712 -1.578 -8.055 1.00 0.00 H new ATOM 0 HG22 THR A 306 -5.540 0.173 -8.317 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.497 -0.657 -7.137 1.00 0.00 H new ATOM 268 N SER A 307 -7.804 1.569 -3.943 1.00 0.00 N ATOM 269 CA SER A 307 -9.046 2.067 -3.370 1.00 0.00 C ATOM 270 C SER A 307 -9.088 3.589 -3.403 1.00 0.00 C ATOM 271 O SER A 307 -9.803 4.186 -4.207 1.00 0.00 O ATOM 272 CB SER A 307 -9.201 1.569 -1.931 1.00 0.00 C ATOM 273 OG SER A 307 -10.410 0.848 -1.768 1.00 0.00 O ATOM 0 H SER A 307 -7.105 1.283 -3.257 1.00 0.00 H new ATOM 0 HA SER A 307 -9.874 1.688 -3.970 1.00 0.00 H new ATOM 0 HB2 SER A 307 -8.356 0.932 -1.670 1.00 0.00 H new ATOM 0 HB3 SER A 307 -9.184 2.417 -1.246 1.00 0.00 H new ATOM 0 HG SER A 307 -10.484 0.539 -0.841 1.00 0.00 H new ATOM 279 N CYS A 308 -8.320 4.205 -2.517 1.00 0.00 N ATOM 280 CA CYS A 308 -8.266 5.661 -2.431 1.00 0.00 C ATOM 281 C CYS A 308 -7.077 6.234 -3.203 1.00 0.00 C ATOM 282 O CYS A 308 -7.030 7.436 -3.466 1.00 0.00 O ATOM 283 CB CYS A 308 -8.209 6.113 -0.970 1.00 0.00 C ATOM 284 SG CYS A 308 -6.949 5.276 0.018 1.00 0.00 S ATOM 0 H CYS A 308 -7.724 3.721 -1.846 1.00 0.00 H new ATOM 0 HA CYS A 308 -9.178 6.045 -2.889 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -8.023 7.187 -0.941 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -9.184 5.946 -0.512 1.00 0.00 H new ATOM 0 HG CYS A 308 -7.443 4.180 0.513 1.00 0.00 H new ATOM 290 N ASN A 309 -6.116 5.376 -3.557 1.00 0.00 N ATOM 291 CA ASN A 309 -4.926 5.804 -4.293 1.00 0.00 C ATOM 292 C ASN A 309 -3.867 6.344 -3.340 1.00 0.00 C ATOM 293 O ASN A 309 -3.146 7.287 -3.665 1.00 0.00 O ATOM 294 CB ASN A 309 -5.279 6.863 -5.345 1.00 0.00 C ATOM 295 CG ASN A 309 -4.586 6.615 -6.671 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.155 5.498 -6.960 1.00 0.00 O ATOM 297 ND2 ASN A 309 -4.474 7.657 -7.486 1.00 0.00 N ATOM 0 H ASN A 309 -6.140 4.379 -3.344 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.522 4.931 -4.806 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.358 6.873 -5.499 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -5.001 7.849 -4.972 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -4.017 7.549 -8.391 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -4.845 8.565 -7.207 1.00 0.00 H new ATOM 304 N GLU A 310 -3.775 5.731 -2.165 1.00 0.00 N ATOM 305 CA GLU A 310 -2.796 6.142 -1.167 1.00 0.00 C ATOM 306 C GLU A 310 -1.490 5.391 -1.364 1.00 0.00 C ATOM 307 O GLU A 310 -1.463 4.322 -1.973 1.00 0.00 O ATOM 308 CB GLU A 310 -3.324 5.883 0.248 1.00 0.00 C ATOM 309 CG GLU A 310 -2.829 6.886 1.278 1.00 0.00 C ATOM 310 CD GLU A 310 -3.829 7.996 1.537 1.00 0.00 C ATOM 311 OE1 GLU A 310 -5.043 7.751 1.378 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.396 9.111 1.899 1.00 0.00 O ATOM 0 H GLU A 310 -4.365 4.949 -1.881 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.619 7.210 -1.290 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.414 5.903 0.229 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -3.029 4.881 0.559 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.617 6.367 2.213 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.890 7.320 0.935 1.00 0.00 H new ATOM 319 N MET A 311 -0.412 5.946 -0.832 1.00 0.00 N ATOM 320 CA MET A 311 0.891 5.316 -0.937 1.00 0.00 C ATOM 321 C MET A 311 1.234 4.636 0.379 1.00 0.00 C ATOM 322 O MET A 311 0.992 5.185 1.453 1.00 0.00 O ATOM 323 CB MET A 311 1.959 6.349 -1.301 1.00 0.00 C ATOM 324 CG MET A 311 1.882 6.818 -2.745 1.00 0.00 C ATOM 325 SD MET A 311 3.436 6.604 -3.635 1.00 0.00 S ATOM 326 CE MET A 311 3.860 4.925 -3.180 1.00 0.00 C ATOM 0 H MET A 311 -0.416 6.831 -0.324 1.00 0.00 H new ATOM 0 HA MET A 311 0.862 4.567 -1.729 1.00 0.00 H new ATOM 0 HB2 MET A 311 1.859 7.211 -0.642 1.00 0.00 H new ATOM 0 HB3 MET A 311 2.945 5.921 -1.118 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.095 6.266 -3.260 1.00 0.00 H new ATOM 0 HG3 MET A 311 1.599 7.870 -2.766 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.444 4.468 -3.979 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.447 4.934 -2.262 1.00 0.00 H new ATOM 0 HE3 MET A 311 2.948 4.349 -3.022 1.00 0.00 H new ATOM 336 N ASN A 312 1.778 3.434 0.292 1.00 0.00 N ATOM 337 CA ASN A 312 2.128 2.676 1.484 1.00 0.00 C ATOM 338 C ASN A 312 3.438 1.933 1.290 1.00 0.00 C ATOM 339 O ASN A 312 3.852 1.675 0.160 1.00 0.00 O ATOM 340 CB ASN A 312 1.022 1.676 1.795 1.00 0.00 C ATOM 341 CG ASN A 312 -0.284 2.350 2.167 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.478 2.768 3.309 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.190 2.460 1.201 1.00 0.00 N ATOM 0 H ASN A 312 1.987 2.962 -0.588 1.00 0.00 H new ATOM 0 HA ASN A 312 2.244 3.374 2.313 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.862 1.035 0.928 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.340 1.031 2.614 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.088 2.905 1.392 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -0.988 2.100 0.268 1.00 0.00 H new ATOM 350 N PRO A 313 4.105 1.559 2.391 1.00 0.00 N ATOM 351 CA PRO A 313 5.361 0.830 2.324 1.00 0.00 C ATOM 352 C PRO A 313 5.140 -0.651 2.065 1.00 0.00 C ATOM 353 O PRO A 313 4.010 -1.136 2.090 1.00 0.00 O ATOM 354 CB PRO A 313 5.963 1.052 3.708 1.00 0.00 C ATOM 355 CG PRO A 313 4.786 1.165 4.605 1.00 0.00 C ATOM 356 CD PRO A 313 3.686 1.801 3.787 1.00 0.00 C ATOM 0 HA PRO A 313 6.000 1.171 1.510 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.607 0.222 3.999 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.573 1.955 3.736 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.481 0.185 4.971 1.00 0.00 H new ATOM 0 HG3 PRO A 313 5.021 1.772 5.479 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.717 1.349 3.999 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.594 2.866 3.999 1.00 0.00 H new ATOM 364 N PRO A 314 6.223 -1.383 1.798 1.00 0.00 N ATOM 365 CA PRO A 314 6.159 -2.818 1.525 1.00 0.00 C ATOM 366 C PRO A 314 5.912 -3.654 2.782 1.00 0.00 C ATOM 367 O PRO A 314 5.484 -4.805 2.693 1.00 0.00 O ATOM 368 CB PRO A 314 7.531 -3.127 0.931 1.00 0.00 C ATOM 369 CG PRO A 314 8.439 -2.088 1.491 1.00 0.00 C ATOM 370 CD PRO A 314 7.602 -0.860 1.729 1.00 0.00 C ATOM 0 HA PRO A 314 5.327 -3.066 0.865 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.862 -4.129 1.204 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.508 -3.085 -0.158 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.893 -2.432 2.420 1.00 0.00 H new ATOM 0 HG3 PRO A 314 9.253 -1.873 0.799 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.885 -0.355 2.653 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.715 -0.136 0.922 1.00 0.00 H new ATOM 378 N LEU A 315 6.204 -3.083 3.952 1.00 0.00 N ATOM 379 CA LEU A 315 6.032 -3.803 5.215 1.00 0.00 C ATOM 380 C LEU A 315 4.608 -4.343 5.377 1.00 0.00 C ATOM 381 O LEU A 315 4.419 -5.529 5.643 1.00 0.00 O ATOM 382 CB LEU A 315 6.397 -2.906 6.402 1.00 0.00 C ATOM 383 CG LEU A 315 7.752 -2.203 6.288 1.00 0.00 C ATOM 384 CD1 LEU A 315 7.656 -0.773 6.798 1.00 0.00 C ATOM 385 CD2 LEU A 315 8.817 -2.971 7.055 1.00 0.00 C ATOM 0 H LEU A 315 6.558 -2.132 4.051 1.00 0.00 H new ATOM 0 HA LEU A 315 6.709 -4.657 5.194 1.00 0.00 H new ATOM 0 HB2 LEU A 315 5.621 -2.150 6.519 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.393 -3.510 7.309 1.00 0.00 H new ATOM 0 HG LEU A 315 8.037 -2.175 5.236 1.00 0.00 H new ATOM 0 HD11 LEU A 315 8.629 -0.289 6.709 1.00 0.00 H new ATOM 0 HD12 LEU A 315 6.922 -0.224 6.207 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.348 -0.780 7.844 1.00 0.00 H new ATOM 0 HD21 LEU A 315 9.774 -2.457 6.963 1.00 0.00 H new ATOM 0 HD22 LEU A 315 8.537 -3.030 8.107 1.00 0.00 H new ATOM 0 HD23 LEU A 315 8.905 -3.977 6.646 1.00 0.00 H new ATOM 397 N PRO A 316 3.586 -3.484 5.222 1.00 0.00 N ATOM 398 CA PRO A 316 2.191 -3.887 5.353 1.00 0.00 C ATOM 399 C PRO A 316 1.616 -4.402 4.042 1.00 0.00 C ATOM 400 O PRO A 316 2.355 -4.726 3.112 1.00 0.00 O ATOM 401 CB PRO A 316 1.509 -2.586 5.760 1.00 0.00 C ATOM 402 CG PRO A 316 2.301 -1.518 5.080 1.00 0.00 C ATOM 403 CD PRO A 316 3.702 -2.053 4.903 1.00 0.00 C ATOM 0 HA PRO A 316 2.055 -4.705 6.061 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.466 -2.569 5.443 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.516 -2.456 6.842 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.860 -1.265 4.116 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.309 -0.605 5.676 1.00 0.00 H new ATOM 0 HD2 PRO A 316 4.061 -1.900 3.885 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.406 -1.553 5.568 1.00 0.00 H new ATOM 411 N SER A 317 0.293 -4.472 3.971 1.00 0.00 N ATOM 412 CA SER A 317 -0.379 -4.943 2.772 1.00 0.00 C ATOM 413 C SER A 317 -1.596 -4.074 2.454 1.00 0.00 C ATOM 414 O SER A 317 -1.818 -3.704 1.303 1.00 0.00 O ATOM 415 CB SER A 317 -0.787 -6.406 2.938 1.00 0.00 C ATOM 416 OG SER A 317 0.353 -7.241 3.055 1.00 0.00 O ATOM 0 H SER A 317 -0.334 -4.208 4.731 1.00 0.00 H new ATOM 0 HA SER A 317 0.314 -4.868 1.934 1.00 0.00 H new ATOM 0 HB2 SER A 317 -1.414 -6.514 3.823 1.00 0.00 H new ATOM 0 HB3 SER A 317 -1.386 -6.720 2.083 1.00 0.00 H new ATOM 0 HG SER A 317 0.067 -8.172 3.162 1.00 0.00 H new ATOM 422 N HIS A 318 -2.373 -3.729 3.478 1.00 0.00 N ATOM 423 CA HIS A 318 -3.550 -2.880 3.280 1.00 0.00 C ATOM 424 C HIS A 318 -3.196 -1.425 3.519 1.00 0.00 C ATOM 425 O HIS A 318 -2.356 -1.101 4.358 1.00 0.00 O ATOM 426 CB HIS A 318 -4.727 -3.279 4.191 1.00 0.00 C ATOM 427 CG HIS A 318 -4.347 -4.171 5.314 1.00 0.00 C ATOM 428 ND1 HIS A 318 -4.818 -5.456 5.471 1.00 0.00 N ATOM 429 CD2 HIS A 318 -3.515 -3.946 6.332 1.00 0.00 C ATOM 430 CE1 HIS A 318 -4.280 -5.983 6.554 1.00 0.00 C ATOM 431 NE2 HIS A 318 -3.481 -5.085 7.100 1.00 0.00 N ATOM 0 H HIS A 318 -2.214 -4.019 4.443 1.00 0.00 H new ATOM 0 HA HIS A 318 -3.869 -3.021 2.247 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -5.181 -2.375 4.597 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -5.487 -3.775 3.588 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.967 -3.034 6.519 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -4.462 -6.979 6.930 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -2.931 -5.215 7.949 1.00 0.00 H new ATOM 440 N CYS A 319 -3.848 -0.555 2.768 1.00 0.00 N ATOM 441 CA CYS A 319 -3.621 0.876 2.876 1.00 0.00 C ATOM 442 C CYS A 319 -3.772 1.329 4.329 1.00 0.00 C ATOM 443 O CYS A 319 -4.677 0.887 5.038 1.00 0.00 O ATOM 444 CB CYS A 319 -4.592 1.613 1.948 1.00 0.00 C ATOM 445 SG CYS A 319 -4.837 3.367 2.315 1.00 0.00 S ATOM 0 H CYS A 319 -4.545 -0.817 2.071 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.603 1.114 2.567 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.230 1.521 0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.559 1.112 1.990 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.604 3.897 1.409 1.00 0.00 H new ATOM 450 N ASN A 320 -2.862 2.193 4.768 1.00 0.00 N ATOM 451 CA ASN A 320 -2.862 2.690 6.145 1.00 0.00 C ATOM 452 C ASN A 320 -3.933 3.755 6.387 1.00 0.00 C ATOM 453 O ASN A 320 -3.789 4.593 7.278 1.00 0.00 O ATOM 454 CB ASN A 320 -1.481 3.254 6.494 1.00 0.00 C ATOM 455 CG ASN A 320 -0.839 2.528 7.660 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.965 2.943 8.811 1.00 0.00 O ATOM 457 ND2 ASN A 320 -0.144 1.433 7.366 1.00 0.00 N ATOM 0 H ASN A 320 -2.110 2.567 4.189 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.097 1.845 6.792 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.831 3.182 5.622 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.574 4.313 6.735 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.310 0.902 8.109 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -0.065 1.124 6.397 1.00 0.00 H new ATOM 464 N ARG A 321 -5.008 3.716 5.609 1.00 0.00 N ATOM 465 CA ARG A 321 -6.097 4.672 5.761 1.00 0.00 C ATOM 466 C ARG A 321 -7.438 3.959 5.633 1.00 0.00 C ATOM 467 O ARG A 321 -8.252 3.970 6.555 1.00 0.00 O ATOM 468 CB ARG A 321 -5.996 5.786 4.712 1.00 0.00 C ATOM 469 CG ARG A 321 -4.601 6.377 4.569 1.00 0.00 C ATOM 470 CD ARG A 321 -4.472 7.702 5.305 1.00 0.00 C ATOM 471 NE ARG A 321 -4.976 7.624 6.675 1.00 0.00 N ATOM 472 CZ ARG A 321 -4.471 8.315 7.697 1.00 0.00 C ATOM 473 NH1 ARG A 321 -3.454 9.148 7.512 1.00 0.00 N ATOM 474 NH2 ARG A 321 -4.990 8.175 8.910 1.00 0.00 N ATOM 0 H ARG A 321 -5.149 3.032 4.866 1.00 0.00 H new ATOM 0 HA ARG A 321 -6.021 5.123 6.751 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -6.313 5.392 3.747 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.692 6.583 4.975 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -3.866 5.672 4.957 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.375 6.524 3.513 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -3.425 8.006 5.321 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -5.019 8.472 4.762 1.00 0.00 H new ATOM 0 HE ARG A 321 -5.763 7.002 6.860 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -3.052 9.264 6.582 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -3.074 9.672 8.300 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -5.774 7.540 9.059 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -4.605 8.703 9.693 1.00 0.00 H new ATOM 488 N CYS A 322 -7.653 3.338 4.479 1.00 0.00 N ATOM 489 CA CYS A 322 -8.885 2.611 4.217 1.00 0.00 C ATOM 490 C CYS A 322 -8.709 1.106 4.453 1.00 0.00 C ATOM 491 O CYS A 322 -9.681 0.351 4.416 1.00 0.00 O ATOM 492 CB CYS A 322 -9.358 2.882 2.783 1.00 0.00 C ATOM 493 SG CYS A 322 -8.484 1.941 1.507 1.00 0.00 S ATOM 0 H CYS A 322 -6.985 3.325 3.708 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.644 2.965 4.915 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.422 2.656 2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -9.245 3.945 2.572 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.252 2.351 1.433 1.00 0.00 H new ATOM 498 N TRP A 323 -7.467 0.672 4.692 1.00 0.00 N ATOM 499 CA TRP A 323 -7.181 -0.742 4.929 1.00 0.00 C ATOM 500 C TRP A 323 -7.410 -1.563 3.662 1.00 0.00 C ATOM 501 O TRP A 323 -7.734 -2.748 3.734 1.00 0.00 O ATOM 502 CB TRP A 323 -8.060 -1.286 6.057 1.00 0.00 C ATOM 503 CG TRP A 323 -7.295 -1.882 7.200 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.663 -1.206 8.204 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.095 -3.278 7.468 1.00 0.00 C ATOM 506 NE1 TRP A 323 -6.088 -2.092 9.082 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.339 -3.369 8.653 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.482 -4.459 6.826 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.968 -4.590 9.210 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.111 -5.670 7.380 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.364 -5.728 8.563 1.00 0.00 C ATOM 0 H TRP A 323 -6.648 1.279 4.726 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.134 -0.826 5.219 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.686 -0.478 6.436 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.729 -2.043 5.648 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.621 -0.131 8.295 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.560 -1.840 9.918 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.060 -4.425 5.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.388 -4.637 10.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.403 -6.588 6.892 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.095 -6.690 8.973 1.00 0.00 H new ATOM 522 N ALA A 324 -7.241 -0.931 2.505 1.00 0.00 N ATOM 523 CA ALA A 324 -7.430 -1.613 1.231 1.00 0.00 C ATOM 524 C ALA A 324 -6.364 -2.675 1.032 1.00 0.00 C ATOM 525 O ALA A 324 -5.422 -2.484 0.263 1.00 0.00 O ATOM 526 CB ALA A 324 -7.401 -0.619 0.083 1.00 0.00 C ATOM 0 H ALA A 324 -6.974 0.050 2.424 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.406 -2.098 1.246 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.544 -1.147 -0.860 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.199 0.112 0.214 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.439 -0.107 0.070 1.00 0.00 H new ATOM 532 N LEU A 325 -6.508 -3.791 1.739 1.00 0.00 N ATOM 533 CA LEU A 325 -5.548 -4.881 1.649 1.00 0.00 C ATOM 534 C LEU A 325 -5.164 -5.152 0.200 1.00 0.00 C ATOM 535 O LEU A 325 -5.989 -5.569 -0.612 1.00 0.00 O ATOM 536 CB LEU A 325 -6.100 -6.137 2.325 1.00 0.00 C ATOM 537 CG LEU A 325 -5.063 -7.212 2.651 1.00 0.00 C ATOM 538 CD1 LEU A 325 -4.985 -8.239 1.535 1.00 0.00 C ATOM 539 CD2 LEU A 325 -3.700 -6.588 2.900 1.00 0.00 C ATOM 0 H LEU A 325 -7.282 -3.963 2.381 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.641 -4.586 2.177 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.598 -5.843 3.249 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -6.861 -6.574 1.678 1.00 0.00 H new ATOM 0 HG LEU A 325 -5.377 -7.721 3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -4.241 -8.995 1.787 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -5.958 -8.715 1.410 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -4.700 -7.746 0.606 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -2.978 -7.371 3.130 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.379 -6.048 2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -3.765 -5.896 3.740 1.00 0.00 H new