USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=11 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= -1.16 K(o=-1.2,f=-6.7!) USER MOD Set 1.2: A 320 ASN : amide:sc= 0 X(o=-1.2,f=-1.2) USER MOD Set 2.1: A 304 LYS NZ :NH3+ -177:sc= 0 (180deg=0) USER MOD Set 2.2: A 309 ASN : amide:sc= -0.0926 X(o=-0.093,f=-0.52) USER MOD Set 3.1: A 305 CYS SG : rot -137:sc= -2.84 USER MOD Set 3.2: A 307 SER OG : rot 180:sc= 0 USER MOD Set 3.3: A 308 CYS SG : rot -78:sc= -0.425 USER MOD Set 3.4: A 319 CYS SG : rot 173:sc= -0.405 USER MOD Set 3.5: A 322 CYS SG : rot -82:sc= -3.27! USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 306 THR OG1 : rot -23:sc= 0.596 USER MOD Single : A 311 MET CE :methyl 159:sc= -3.04! (180deg=-3.75!) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 318 HIS :FLIP no HD1:sc= -9.2! C(o=-10!,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 164 N ASP A 301 9.894 1.712 -2.748 1.00 0.00 N ATOM 165 CA ASP A 301 9.306 0.382 -2.866 1.00 0.00 C ATOM 166 C ASP A 301 7.822 0.384 -2.498 1.00 0.00 C ATOM 167 O ASP A 301 7.145 -0.636 -2.625 1.00 0.00 O ATOM 168 CB ASP A 301 10.059 -0.607 -1.976 1.00 0.00 C ATOM 169 CG ASP A 301 9.664 -2.046 -2.246 1.00 0.00 C ATOM 170 OD1 ASP A 301 9.432 -2.386 -3.425 1.00 0.00 O ATOM 171 OD2 ASP A 301 9.586 -2.833 -1.279 1.00 0.00 O ATOM 0 HA ASP A 301 9.393 0.075 -3.908 1.00 0.00 H new ATOM 0 HB2 ASP A 301 11.131 -0.492 -2.136 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.865 -0.370 -0.930 1.00 0.00 H new ATOM 176 N TYR A 302 7.318 1.528 -2.036 1.00 0.00 N ATOM 177 CA TYR A 302 5.917 1.648 -1.649 1.00 0.00 C ATOM 178 C TYR A 302 4.991 1.119 -2.736 1.00 0.00 C ATOM 179 O TYR A 302 5.440 0.734 -3.815 1.00 0.00 O ATOM 180 CB TYR A 302 5.575 3.108 -1.368 1.00 0.00 C ATOM 181 CG TYR A 302 5.983 3.556 0.009 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.134 3.056 0.596 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.217 4.464 0.728 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.516 3.441 1.856 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.594 4.861 1.997 1.00 0.00 C ATOM 186 CZ TYR A 302 6.745 4.345 2.558 1.00 0.00 C ATOM 187 OH TYR A 302 7.127 4.735 3.821 1.00 0.00 O ATOM 0 H TYR A 302 7.861 2.384 -1.921 1.00 0.00 H new ATOM 0 HA TYR A 302 5.772 1.051 -0.749 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.066 3.739 -2.109 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.501 3.253 -1.487 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.742 2.349 0.051 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.315 4.865 0.290 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.416 3.038 2.297 1.00 0.00 H new ATOM 0 HE2 TYR A 302 4.992 5.570 2.546 1.00 0.00 H new ATOM 0 HH TYR A 302 6.476 5.376 4.176 1.00 0.00 H new ATOM 197 N TRP A 303 3.693 1.130 -2.455 1.00 0.00 N ATOM 198 CA TRP A 303 2.708 0.678 -3.423 1.00 0.00 C ATOM 199 C TRP A 303 1.515 1.618 -3.453 1.00 0.00 C ATOM 200 O TRP A 303 1.337 2.447 -2.560 1.00 0.00 O ATOM 201 CB TRP A 303 2.250 -0.756 -3.146 1.00 0.00 C ATOM 202 CG TRP A 303 1.812 -1.022 -1.733 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.581 -1.475 -0.695 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.484 -0.877 -1.214 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.809 -1.623 0.437 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.519 -1.262 0.140 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.731 -0.459 -1.764 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.618 -1.240 0.946 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -1.854 -0.438 -0.958 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.792 -0.827 0.380 1.00 0.00 C ATOM 0 H TRP A 303 3.302 1.446 -1.568 1.00 0.00 H new ATOM 0 HA TRP A 303 3.189 0.686 -4.401 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.425 -0.994 -3.817 1.00 0.00 H new ATOM 0 HB3 TRP A 303 3.066 -1.436 -3.391 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.639 -1.686 -0.755 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.142 -1.947 1.345 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -0.791 -0.158 -2.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.573 -1.539 1.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -2.797 -0.114 -1.372 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.689 -0.801 0.981 1.00 0.00 H new ATOM 221 N LYS A 304 0.707 1.489 -4.496 1.00 0.00 N ATOM 222 CA LYS A 304 -0.468 2.339 -4.658 1.00 0.00 C ATOM 223 C LYS A 304 -1.751 1.582 -4.348 1.00 0.00 C ATOM 224 O LYS A 304 -2.063 0.574 -4.981 1.00 0.00 O ATOM 225 CB LYS A 304 -0.534 2.904 -6.077 1.00 0.00 C ATOM 226 CG LYS A 304 -1.730 3.817 -6.311 1.00 0.00 C ATOM 227 CD LYS A 304 -1.603 4.577 -7.621 1.00 0.00 C ATOM 228 CE LYS A 304 -0.651 5.755 -7.494 1.00 0.00 C ATOM 229 NZ LYS A 304 -1.189 6.978 -8.150 1.00 0.00 N ATOM 0 H LYS A 304 0.841 0.806 -5.242 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.374 3.161 -3.948 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.382 3.458 -6.282 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -0.573 2.078 -6.787 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.645 3.225 -6.320 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -1.816 4.524 -5.486 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.247 3.903 -8.400 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.585 4.934 -7.932 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -0.466 5.960 -6.440 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.309 5.496 -7.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 -0.488 7.744 -8.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 -1.389 6.776 -9.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -2.066 7.270 -7.674 1.00 0.00 H new ATOM 243 N CYS A 305 -2.493 2.089 -3.375 1.00 0.00 N ATOM 244 CA CYS A 305 -3.756 1.478 -2.976 1.00 0.00 C ATOM 245 C CYS A 305 -4.808 1.672 -4.068 1.00 0.00 C ATOM 246 O CYS A 305 -5.086 2.795 -4.488 1.00 0.00 O ATOM 247 CB CYS A 305 -4.207 2.072 -1.638 1.00 0.00 C ATOM 248 SG CYS A 305 -5.874 1.612 -1.121 1.00 0.00 S ATOM 0 H CYS A 305 -2.243 2.924 -2.845 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.622 0.404 -2.844 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.504 1.761 -0.865 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -4.150 3.159 -1.703 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.484 2.656 -0.645 1.00 0.00 H new ATOM 254 N THR A 306 -5.367 0.560 -4.545 1.00 0.00 N ATOM 255 CA THR A 306 -6.363 0.590 -5.617 1.00 0.00 C ATOM 256 C THR A 306 -7.691 1.202 -5.174 1.00 0.00 C ATOM 257 O THR A 306 -8.576 1.434 -5.998 1.00 0.00 O ATOM 258 CB THR A 306 -6.602 -0.824 -6.148 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.549 -0.812 -7.201 1.00 0.00 O ATOM 260 CG2 THR A 306 -7.104 -1.785 -5.091 1.00 0.00 C ATOM 0 H THR A 306 -5.146 -0.376 -4.205 1.00 0.00 H new ATOM 0 HA THR A 306 -5.960 1.226 -6.405 1.00 0.00 H new ATOM 0 HB THR A 306 -5.628 -1.168 -6.496 1.00 0.00 H new ATOM 0 HG1 THR A 306 -8.107 -0.009 -7.130 1.00 0.00 H new ATOM 0 HG21 THR A 306 -7.253 -2.769 -5.535 1.00 0.00 H new ATOM 0 HG22 THR A 306 -6.372 -1.857 -4.287 1.00 0.00 H new ATOM 0 HG23 THR A 306 -8.050 -1.422 -4.689 1.00 0.00 H new ATOM 268 N SER A 307 -7.836 1.460 -3.882 1.00 0.00 N ATOM 269 CA SER A 307 -9.066 2.038 -3.361 1.00 0.00 C ATOM 270 C SER A 307 -9.033 3.561 -3.423 1.00 0.00 C ATOM 271 O SER A 307 -9.689 4.173 -4.266 1.00 0.00 O ATOM 272 CB SER A 307 -9.306 1.576 -1.922 1.00 0.00 C ATOM 273 OG SER A 307 -10.525 2.093 -1.417 1.00 0.00 O ATOM 0 H SER A 307 -7.120 1.279 -3.178 1.00 0.00 H new ATOM 0 HA SER A 307 -9.887 1.691 -3.988 1.00 0.00 H new ATOM 0 HB2 SER A 307 -9.326 0.487 -1.885 1.00 0.00 H new ATOM 0 HB3 SER A 307 -8.480 1.901 -1.290 1.00 0.00 H new ATOM 0 HG SER A 307 -10.656 1.782 -0.497 1.00 0.00 H new ATOM 279 N CYS A 308 -8.276 4.166 -2.519 1.00 0.00 N ATOM 280 CA CYS A 308 -8.170 5.623 -2.465 1.00 0.00 C ATOM 281 C CYS A 308 -6.932 6.143 -3.199 1.00 0.00 C ATOM 282 O CYS A 308 -6.697 7.351 -3.237 1.00 0.00 O ATOM 283 CB CYS A 308 -8.161 6.111 -1.012 1.00 0.00 C ATOM 284 SG CYS A 308 -7.103 5.152 0.097 1.00 0.00 S ATOM 0 H CYS A 308 -7.726 3.675 -1.814 1.00 0.00 H new ATOM 0 HA CYS A 308 -9.047 6.023 -2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.836 7.151 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -9.181 6.089 -0.629 1.00 0.00 H new ATOM 0 HG CYS A 308 -7.701 4.043 0.416 1.00 0.00 H new ATOM 290 N ASN A 309 -6.140 5.243 -3.781 1.00 0.00 N ATOM 291 CA ASN A 309 -4.938 5.650 -4.503 1.00 0.00 C ATOM 292 C ASN A 309 -3.890 6.204 -3.543 1.00 0.00 C ATOM 293 O ASN A 309 -3.084 7.059 -3.913 1.00 0.00 O ATOM 294 CB ASN A 309 -5.281 6.697 -5.568 1.00 0.00 C ATOM 295 CG ASN A 309 -5.040 6.191 -6.976 1.00 0.00 C ATOM 296 OD1 ASN A 309 -5.244 5.013 -7.268 1.00 0.00 O ATOM 297 ND2 ASN A 309 -4.603 7.083 -7.858 1.00 0.00 N ATOM 0 H ASN A 309 -6.308 4.237 -3.767 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.525 4.769 -4.995 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.326 6.988 -5.464 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.682 7.592 -5.399 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -4.423 6.801 -8.822 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -4.448 8.050 -7.572 1.00 0.00 H new ATOM 304 N GLU A 310 -3.903 5.709 -2.309 1.00 0.00 N ATOM 305 CA GLU A 310 -2.949 6.154 -1.300 1.00 0.00 C ATOM 306 C GLU A 310 -1.633 5.407 -1.446 1.00 0.00 C ATOM 307 O GLU A 310 -1.580 4.334 -2.044 1.00 0.00 O ATOM 308 CB GLU A 310 -3.512 5.937 0.105 1.00 0.00 C ATOM 309 CG GLU A 310 -3.059 6.982 1.111 1.00 0.00 C ATOM 310 CD GLU A 310 -4.106 8.052 1.353 1.00 0.00 C ATOM 311 OE1 GLU A 310 -5.309 7.748 1.207 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.722 9.193 1.687 1.00 0.00 O ATOM 0 H GLU A 310 -4.562 5.001 -1.985 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.771 7.219 -1.449 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.601 5.941 0.055 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -3.212 4.951 0.459 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.820 6.492 2.055 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -2.142 7.451 0.754 1.00 0.00 H new ATOM 319 N MET A 311 -0.570 5.973 -0.892 1.00 0.00 N ATOM 320 CA MET A 311 0.739 5.348 -0.960 1.00 0.00 C ATOM 321 C MET A 311 1.058 4.649 0.355 1.00 0.00 C ATOM 322 O MET A 311 0.748 5.159 1.431 1.00 0.00 O ATOM 323 CB MET A 311 1.812 6.389 -1.281 1.00 0.00 C ATOM 324 CG MET A 311 1.751 6.904 -2.712 1.00 0.00 C ATOM 325 SD MET A 311 3.327 6.761 -3.576 1.00 0.00 S ATOM 326 CE MET A 311 3.767 5.067 -3.201 1.00 0.00 C ATOM 0 H MET A 311 -0.590 6.862 -0.392 1.00 0.00 H new ATOM 0 HA MET A 311 0.728 4.605 -1.758 1.00 0.00 H new ATOM 0 HB2 MET A 311 1.707 7.230 -0.596 1.00 0.00 H new ATOM 0 HB3 MET A 311 2.795 5.953 -1.102 1.00 0.00 H new ATOM 0 HG2 MET A 311 0.990 6.349 -3.261 1.00 0.00 H new ATOM 0 HG3 MET A 311 1.440 7.949 -2.704 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.489 4.708 -3.935 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.207 5.017 -2.205 1.00 0.00 H new ATOM 0 HE3 MET A 311 2.874 4.443 -3.235 1.00 0.00 H new ATOM 336 N ASN A 312 1.664 3.475 0.261 1.00 0.00 N ATOM 337 CA ASN A 312 2.010 2.701 1.445 1.00 0.00 C ATOM 338 C ASN A 312 3.352 2.005 1.266 1.00 0.00 C ATOM 339 O ASN A 312 3.792 1.777 0.142 1.00 0.00 O ATOM 340 CB ASN A 312 0.925 1.663 1.712 1.00 0.00 C ATOM 341 CG ASN A 312 -0.447 2.288 1.874 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.827 2.704 2.969 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.201 2.355 0.781 1.00 0.00 N ATOM 0 H ASN A 312 1.926 3.037 -0.622 1.00 0.00 H new ATOM 0 HA ASN A 312 2.086 3.382 2.293 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.900 0.948 0.890 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.175 1.104 2.614 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.134 2.763 0.830 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -0.846 1.998 -0.106 1.00 0.00 H new ATOM 350 N PRO A 313 4.024 1.645 2.370 1.00 0.00 N ATOM 351 CA PRO A 313 5.313 0.968 2.308 1.00 0.00 C ATOM 352 C PRO A 313 5.164 -0.524 2.047 1.00 0.00 C ATOM 353 O PRO A 313 4.055 -1.056 2.036 1.00 0.00 O ATOM 354 CB PRO A 313 5.901 1.222 3.691 1.00 0.00 C ATOM 355 CG PRO A 313 4.715 1.284 4.587 1.00 0.00 C ATOM 356 CD PRO A 313 3.586 1.861 3.764 1.00 0.00 C ATOM 0 HA PRO A 313 5.938 1.334 1.493 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.582 0.424 3.987 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.469 2.152 3.717 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.457 0.292 4.958 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.919 1.907 5.458 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.642 1.357 3.970 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.435 2.919 3.977 1.00 0.00 H new ATOM 364 N PRO A 314 6.287 -1.215 1.816 1.00 0.00 N ATOM 365 CA PRO A 314 6.298 -2.652 1.544 1.00 0.00 C ATOM 366 C PRO A 314 6.057 -3.497 2.795 1.00 0.00 C ATOM 367 O PRO A 314 5.681 -4.665 2.698 1.00 0.00 O ATOM 368 CB PRO A 314 7.708 -2.911 0.982 1.00 0.00 C ATOM 369 CG PRO A 314 8.341 -1.564 0.823 1.00 0.00 C ATOM 370 CD PRO A 314 7.643 -0.656 1.792 1.00 0.00 C ATOM 0 HA PRO A 314 5.496 -2.932 0.861 1.00 0.00 H new ATOM 0 HB2 PRO A 314 8.289 -3.538 1.659 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.658 -3.434 0.027 1.00 0.00 H new ATOM 0 HG2 PRO A 314 9.410 -1.609 1.033 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.232 -1.201 -0.199 1.00 0.00 H new ATOM 0 HD2 PRO A 314 8.109 -0.676 2.777 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.650 0.381 1.456 1.00 0.00 H new ATOM 378 N LEU A 315 6.299 -2.913 3.967 1.00 0.00 N ATOM 379 CA LEU A 315 6.130 -3.632 5.230 1.00 0.00 C ATOM 380 C LEU A 315 4.729 -4.233 5.363 1.00 0.00 C ATOM 381 O LEU A 315 4.584 -5.432 5.603 1.00 0.00 O ATOM 382 CB LEU A 315 6.418 -2.701 6.410 1.00 0.00 C ATOM 383 CG LEU A 315 7.775 -2.913 7.083 1.00 0.00 C ATOM 384 CD1 LEU A 315 8.229 -1.640 7.783 1.00 0.00 C ATOM 385 CD2 LEU A 315 7.706 -4.069 8.068 1.00 0.00 C ATOM 0 H LEU A 315 6.612 -1.948 4.069 1.00 0.00 H new ATOM 0 HA LEU A 315 6.843 -4.456 5.236 1.00 0.00 H new ATOM 0 HB2 LEU A 315 6.359 -1.670 6.063 1.00 0.00 H new ATOM 0 HB3 LEU A 315 5.635 -2.832 7.156 1.00 0.00 H new ATOM 0 HG LEU A 315 8.506 -3.160 6.313 1.00 0.00 H new ATOM 0 HD11 LEU A 315 9.196 -1.810 8.256 1.00 0.00 H new ATOM 0 HD12 LEU A 315 8.318 -0.835 7.053 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.498 -1.362 8.542 1.00 0.00 H new ATOM 0 HD21 LEU A 315 8.680 -4.206 8.537 1.00 0.00 H new ATOM 0 HD22 LEU A 315 6.962 -3.851 8.834 1.00 0.00 H new ATOM 0 HD23 LEU A 315 7.427 -4.981 7.540 1.00 0.00 H new ATOM 397 N PRO A 316 3.678 -3.410 5.216 1.00 0.00 N ATOM 398 CA PRO A 316 2.299 -3.861 5.327 1.00 0.00 C ATOM 399 C PRO A 316 1.728 -4.331 3.999 1.00 0.00 C ATOM 400 O PRO A 316 2.453 -4.491 3.017 1.00 0.00 O ATOM 401 CB PRO A 316 1.572 -2.603 5.791 1.00 0.00 C ATOM 402 CG PRO A 316 2.359 -1.462 5.232 1.00 0.00 C ATOM 403 CD PRO A 316 3.751 -1.972 4.936 1.00 0.00 C ATOM 0 HA PRO A 316 2.200 -4.716 5.996 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.544 -2.587 5.428 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.527 -2.554 6.879 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.890 -1.080 4.325 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.396 -0.637 5.943 1.00 0.00 H new ATOM 0 HD2 PRO A 316 4.032 -1.782 3.900 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.496 -1.482 5.563 1.00 0.00 H new ATOM 411 N SER A 317 0.417 -4.541 3.975 1.00 0.00 N ATOM 412 CA SER A 317 -0.264 -4.979 2.768 1.00 0.00 C ATOM 413 C SER A 317 -1.461 -4.080 2.470 1.00 0.00 C ATOM 414 O SER A 317 -1.690 -3.714 1.317 1.00 0.00 O ATOM 415 CB SER A 317 -0.699 -6.438 2.894 1.00 0.00 C ATOM 416 OG SER A 317 0.153 -7.290 2.148 1.00 0.00 O ATOM 0 H SER A 317 -0.195 -4.414 4.781 1.00 0.00 H new ATOM 0 HA SER A 317 0.434 -4.904 1.934 1.00 0.00 H new ATOM 0 HB2 SER A 317 -0.688 -6.735 3.943 1.00 0.00 H new ATOM 0 HB3 SER A 317 -1.725 -6.547 2.543 1.00 0.00 H new ATOM 0 HG SER A 317 -0.145 -8.218 2.246 1.00 0.00 H new ATOM 422 N HIS A 318 -2.216 -3.702 3.506 1.00 0.00 N ATOM 423 CA HIS A 318 -3.363 -2.822 3.299 1.00 0.00 C ATOM 424 C HIS A 318 -2.966 -1.373 3.472 1.00 0.00 C ATOM 425 O HIS A 318 -1.984 -1.046 4.138 1.00 0.00 O ATOM 426 CB HIS A 318 -4.568 -3.123 4.212 1.00 0.00 C ATOM 427 CG HIS A 318 -4.260 -3.829 5.481 1.00 0.00 C ATOM 428 ND1 HIS A 318 -3.281 -3.636 6.372 1.00 0.00 N flip ATOM 429 CD2 HIS A 318 -5.026 -4.863 5.965 1.00 0.00 C flip ATOM 430 CE1 HIS A 318 -3.458 -4.550 7.383 1.00 0.00 C flip ATOM 431 NE2 HIS A 318 -4.525 -5.280 7.107 1.00 0.00 N flip ATOM 0 H HIS A 318 -2.057 -3.985 4.473 1.00 0.00 H new ATOM 0 HA HIS A 318 -3.684 -3.015 2.275 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -5.061 -2.181 4.453 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -5.284 -3.722 3.650 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -5.903 -5.269 5.482 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -2.831 -4.654 8.256 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -4.896 -6.037 7.681 1.00 0.00 H new ATOM 440 N CYS A 319 -3.751 -0.520 2.855 1.00 0.00 N ATOM 441 CA CYS A 319 -3.527 0.912 2.902 1.00 0.00 C ATOM 442 C CYS A 319 -3.669 1.430 4.331 1.00 0.00 C ATOM 443 O CYS A 319 -4.532 0.974 5.084 1.00 0.00 O ATOM 444 CB CYS A 319 -4.509 1.605 1.956 1.00 0.00 C ATOM 445 SG CYS A 319 -4.694 3.387 2.211 1.00 0.00 S ATOM 0 H CYS A 319 -4.564 -0.797 2.305 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.511 1.135 2.576 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.184 1.432 0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.486 1.135 2.064 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.431 3.887 1.264 1.00 0.00 H new ATOM 450 N ASN A 320 -2.809 2.375 4.701 1.00 0.00 N ATOM 451 CA ASN A 320 -2.818 2.949 6.046 1.00 0.00 C ATOM 452 C ASN A 320 -3.921 3.994 6.219 1.00 0.00 C ATOM 453 O ASN A 320 -3.792 4.911 7.031 1.00 0.00 O ATOM 454 CB ASN A 320 -1.459 3.578 6.358 1.00 0.00 C ATOM 455 CG ASN A 320 -0.398 2.540 6.666 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.457 1.861 7.691 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.579 2.412 5.777 1.00 0.00 N ATOM 0 H ASN A 320 -2.093 2.762 4.086 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.019 2.136 6.744 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.137 4.181 5.509 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.561 4.253 7.208 1.00 0.00 H new ATOM 0 HD21 ASN A 320 1.321 1.729 5.930 1.00 0.00 H new ATOM 0 HD22 ASN A 320 0.588 2.996 4.941 1.00 0.00 H new ATOM 464 N ARG A 321 -5.005 3.848 5.467 1.00 0.00 N ATOM 465 CA ARG A 321 -6.126 4.771 5.552 1.00 0.00 C ATOM 466 C ARG A 321 -7.439 4.005 5.457 1.00 0.00 C ATOM 467 O ARG A 321 -8.282 4.077 6.351 1.00 0.00 O ATOM 468 CB ARG A 321 -6.047 5.815 4.436 1.00 0.00 C ATOM 469 CG ARG A 321 -4.798 6.680 4.497 1.00 0.00 C ATOM 470 CD ARG A 321 -5.095 8.049 5.087 1.00 0.00 C ATOM 471 NE ARG A 321 -5.256 7.998 6.538 1.00 0.00 N ATOM 472 CZ ARG A 321 -5.175 9.063 7.331 1.00 0.00 C ATOM 473 NH1 ARG A 321 -4.938 10.265 6.818 1.00 0.00 N ATOM 474 NH2 ARG A 321 -5.334 8.929 8.640 1.00 0.00 N ATOM 0 H ARG A 321 -5.130 3.096 4.790 1.00 0.00 H new ATOM 0 HA ARG A 321 -6.081 5.285 6.512 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -6.080 5.307 3.472 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.926 6.457 4.488 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -4.038 6.181 5.098 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.386 6.797 3.495 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -4.286 8.735 4.836 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -6.003 8.449 4.636 1.00 0.00 H new ATOM 0 HE ARG A 321 -5.442 7.092 6.969 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -4.817 10.375 5.811 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -4.877 11.078 7.431 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -5.519 8.009 9.040 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -5.272 9.746 9.248 1.00 0.00 H new ATOM 488 N CYS A 322 -7.597 3.267 4.365 1.00 0.00 N ATOM 489 CA CYS A 322 -8.798 2.475 4.141 1.00 0.00 C ATOM 490 C CYS A 322 -8.578 1.010 4.526 1.00 0.00 C ATOM 491 O CYS A 322 -9.535 0.248 4.658 1.00 0.00 O ATOM 492 CB CYS A 322 -9.230 2.579 2.675 1.00 0.00 C ATOM 493 SG CYS A 322 -8.207 1.629 1.524 1.00 0.00 S ATOM 0 H CYS A 322 -6.905 3.201 3.619 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.589 2.873 4.777 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.263 2.241 2.588 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -9.212 3.627 2.377 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.139 2.309 1.230 1.00 0.00 H new ATOM 498 N TRP A 323 -7.314 0.618 4.700 1.00 0.00 N ATOM 499 CA TRP A 323 -6.981 -0.754 5.060 1.00 0.00 C ATOM 500 C TRP A 323 -7.274 -1.711 3.906 1.00 0.00 C ATOM 501 O TRP A 323 -7.659 -2.860 4.124 1.00 0.00 O ATOM 502 CB TRP A 323 -7.739 -1.188 6.317 1.00 0.00 C ATOM 503 CG TRP A 323 -6.856 -1.354 7.515 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.062 -0.402 8.088 1.00 0.00 C ATOM 505 CD2 TRP A 323 -6.672 -2.547 8.284 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.397 -0.930 9.168 1.00 0.00 N ATOM 507 CE2 TRP A 323 -5.755 -2.246 9.309 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.195 -3.842 8.209 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.350 -3.191 10.248 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -6.791 -4.779 9.141 1.00 0.00 C ATOM 511 CH2 TRP A 323 -5.878 -4.450 10.150 1.00 0.00 C ATOM 0 H TRP A 323 -6.508 1.234 4.597 1.00 0.00 H new ATOM 0 HA TRP A 323 -5.912 -0.791 5.272 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.509 -0.450 6.541 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.250 -2.130 6.118 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -5.970 0.617 7.743 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -4.744 -0.425 9.767 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -7.902 -4.105 7.436 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -4.644 -2.940 11.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.187 -5.783 9.090 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -5.585 -5.204 10.865 1.00 0.00 H new ATOM 522 N ALA A 324 -7.068 -1.239 2.679 1.00 0.00 N ATOM 523 CA ALA A 324 -7.288 -2.067 1.497 1.00 0.00 C ATOM 524 C ALA A 324 -6.102 -2.996 1.298 1.00 0.00 C ATOM 525 O ALA A 324 -5.137 -2.638 0.625 1.00 0.00 O ATOM 526 CB ALA A 324 -7.493 -1.198 0.264 1.00 0.00 C ATOM 0 H ALA A 324 -6.750 -0.291 2.478 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.189 -2.663 1.645 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.655 -1.834 -0.606 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.362 -0.556 0.412 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.609 -0.581 0.103 1.00 0.00 H new ATOM 532 N LEU A 325 -6.161 -4.172 1.919 1.00 0.00 N ATOM 533 CA LEU A 325 -5.071 -5.137 1.843 1.00 0.00 C ATOM 534 C LEU A 325 -4.642 -5.421 0.415 1.00 0.00 C ATOM 535 O LEU A 325 -5.005 -6.442 -0.170 1.00 0.00 O ATOM 536 CB LEU A 325 -5.430 -6.427 2.571 1.00 0.00 C ATOM 537 CG LEU A 325 -4.221 -7.209 3.062 1.00 0.00 C ATOM 538 CD1 LEU A 325 -3.536 -6.431 4.163 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.630 -8.592 3.540 1.00 0.00 C ATOM 0 H LEU A 325 -6.955 -4.478 2.481 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.216 -4.684 2.345 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.067 -6.188 3.422 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -6.014 -7.060 1.903 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.521 -7.344 2.237 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.669 -6.989 4.517 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -3.213 -5.464 3.778 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -4.232 -6.279 4.988 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.749 -9.133 3.886 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -5.343 -8.498 4.359 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -5.092 -9.139 2.718 1.00 0.00 H new