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= -1.04! C(o=-1.2!,f=-7!) USER MOD Set 1.2: A 320 ASN : amide:sc= -0.121 X(o=-1.2,f=-1.3) USER MOD Set 2.1: A 305 CYS SG : rot -130:sc= -2.86 USER MOD Set 2.2: A 307 SER OG : rot 180:sc= 0 USER MOD Set 2.3: A 308 CYS SG : rot 180:sc= -0.515 USER MOD Set 2.4: A 319 CYS SG : rot 173:sc= -0.643 USER MOD Set 2.5: A 322 CYS SG : rot -103:sc= -3.16! 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 -34:sc= 0.465 USER MOD Single : A 309 ASN : amide:sc= -0.68 K(o=-0.68,f=-2.6!) USER MOD Single : A 311 MET CE :methyl -172:sc= -3.8! (180deg=-4.64!) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 318 HIS : no HD1:sc= -11.1! C(o=-11!,f=-9.6!) USER MOD ----------------------------------------------------------------- ATOM 164 N ASP A 301 9.956 1.383 -3.028 1.00 0.00 N ATOM 165 CA ASP A 301 9.447 0.017 -2.954 1.00 0.00 C ATOM 166 C ASP A 301 7.975 -0.016 -2.542 1.00 0.00 C ATOM 167 O ASP A 301 7.333 -1.065 -2.597 1.00 0.00 O ATOM 168 CB ASP A 301 10.279 -0.802 -1.965 1.00 0.00 C ATOM 169 CG ASP A 301 11.705 -1.006 -2.439 1.00 0.00 C ATOM 170 OD1 ASP A 301 11.903 -1.210 -3.656 1.00 0.00 O ATOM 171 OD2 ASP A 301 12.623 -0.962 -1.594 1.00 0.00 O ATOM 0 HA ASP A 301 9.528 -0.419 -3.950 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.289 -0.298 -0.998 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.807 -1.773 -1.814 1.00 0.00 H new ATOM 176 N TYR A 302 7.445 1.130 -2.123 1.00 0.00 N ATOM 177 CA TYR A 302 6.054 1.220 -1.697 1.00 0.00 C ATOM 178 C TYR A 302 5.105 0.745 -2.787 1.00 0.00 C ATOM 179 O TYR A 302 5.525 0.439 -3.903 1.00 0.00 O ATOM 180 CB TYR A 302 5.711 2.659 -1.335 1.00 0.00 C ATOM 181 CG TYR A 302 6.219 3.069 0.019 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.369 2.501 0.539 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.543 4.011 0.781 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.840 2.855 1.778 1.00 0.00 C ATOM 185 CE2 TYR A 302 6.009 4.377 2.028 1.00 0.00 C ATOM 186 CZ TYR A 302 7.159 3.796 2.524 1.00 0.00 C ATOM 187 OH TYR A 302 7.628 4.154 3.768 1.00 0.00 O ATOM 0 H TYR A 302 7.959 2.009 -2.070 1.00 0.00 H new ATOM 0 HA TYR A 302 5.935 0.575 -0.826 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.129 3.326 -2.089 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.629 2.785 -1.363 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.906 1.765 -0.041 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.642 4.463 0.394 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.739 2.400 2.168 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.477 5.113 2.612 1.00 0.00 H new ATOM 0 HH TYR A 302 7.034 4.828 4.160 1.00 0.00 H new ATOM 197 N TRP A 303 3.815 0.720 -2.465 1.00 0.00 N ATOM 198 CA TRP A 303 2.803 0.323 -3.429 1.00 0.00 C ATOM 199 C TRP A 303 1.662 1.324 -3.440 1.00 0.00 C ATOM 200 O TRP A 303 1.535 2.151 -2.534 1.00 0.00 O ATOM 201 CB TRP A 303 2.274 -1.088 -3.158 1.00 0.00 C ATOM 202 CG TRP A 303 1.829 -1.340 -1.746 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.577 -1.840 -0.714 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.513 -1.129 -1.220 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.802 -1.950 0.421 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.532 -1.518 0.132 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.680 -0.644 -1.764 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.601 -1.440 0.943 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -1.796 -0.565 -0.955 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.752 -0.961 0.382 1.00 0.00 C ATOM 0 H TRP A 303 3.450 0.970 -1.546 1.00 0.00 H new ATOM 0 HA TRP A 303 3.275 0.310 -4.411 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.435 -1.280 -3.827 1.00 0.00 H new ATOM 0 HB3 TRP A 303 3.054 -1.807 -3.411 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.621 -2.109 -0.779 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.120 -2.296 1.326 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -0.728 -0.337 -2.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.570 -1.747 1.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -2.722 -0.189 -1.365 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.645 -0.888 0.986 1.00 0.00 H new ATOM 221 N LYS A 304 0.844 1.253 -4.480 1.00 0.00 N ATOM 222 CA LYS A 304 -0.283 2.166 -4.627 1.00 0.00 C ATOM 223 C LYS A 304 -1.605 1.479 -4.316 1.00 0.00 C ATOM 224 O LYS A 304 -1.976 0.495 -4.956 1.00 0.00 O ATOM 225 CB LYS A 304 -0.324 2.746 -6.043 1.00 0.00 C ATOM 226 CG LYS A 304 -1.501 3.680 -6.283 1.00 0.00 C ATOM 227 CD LYS A 304 -1.187 4.703 -7.363 1.00 0.00 C ATOM 228 CE LYS A 304 -0.217 5.762 -6.863 1.00 0.00 C ATOM 229 NZ LYS A 304 0.516 6.417 -7.982 1.00 0.00 N ATOM 0 H LYS A 304 0.938 0.573 -5.235 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.141 2.974 -3.910 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.603 3.287 -6.232 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -0.368 1.927 -6.761 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.375 3.098 -6.574 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -1.754 4.194 -5.356 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -0.761 4.199 -8.230 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.110 5.180 -7.693 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -0.763 6.516 -6.296 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.498 5.305 -6.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 1.167 7.132 -7.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 1.058 5.702 -8.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -0.164 6.875 -8.622 1.00 0.00 H new ATOM 243 N CYS A 305 -2.314 2.019 -3.336 1.00 0.00 N ATOM 244 CA CYS A 305 -3.607 1.478 -2.938 1.00 0.00 C ATOM 245 C CYS A 305 -4.651 1.742 -4.024 1.00 0.00 C ATOM 246 O CYS A 305 -4.874 2.884 -4.422 1.00 0.00 O ATOM 247 CB CYS A 305 -4.021 2.085 -1.594 1.00 0.00 C ATOM 248 SG CYS A 305 -5.716 1.732 -1.080 1.00 0.00 S ATOM 0 H CYS A 305 -2.015 2.834 -2.800 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.532 0.397 -2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.341 1.720 -0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -3.892 3.166 -1.647 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.305 2.839 -0.736 1.00 0.00 H new ATOM 254 N THR A 306 -5.261 0.667 -4.519 1.00 0.00 N ATOM 255 CA THR A 306 -6.255 0.763 -5.590 1.00 0.00 C ATOM 256 C THR A 306 -7.550 1.436 -5.136 1.00 0.00 C ATOM 257 O THR A 306 -8.420 1.727 -5.957 1.00 0.00 O ATOM 258 CB THR A 306 -6.567 -0.629 -6.139 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.437 -0.544 -7.254 1.00 0.00 O ATOM 260 CG2 THR A 306 -7.214 -1.543 -5.121 1.00 0.00 C ATOM 0 H THR A 306 -5.085 -0.284 -4.195 1.00 0.00 H new ATOM 0 HA THR A 306 -5.821 1.388 -6.370 1.00 0.00 H new ATOM 0 HB THR A 306 -5.603 -1.051 -6.421 1.00 0.00 H new ATOM 0 HG1 THR A 306 -8.055 0.207 -7.130 1.00 0.00 H new ATOM 0 HG21 THR A 306 -7.409 -2.514 -5.576 1.00 0.00 H new ATOM 0 HG22 THR A 306 -6.546 -1.669 -4.269 1.00 0.00 H new ATOM 0 HG23 THR A 306 -8.154 -1.105 -4.784 1.00 0.00 H new ATOM 268 N SER A 307 -7.684 1.678 -3.839 1.00 0.00 N ATOM 269 CA SER A 307 -8.885 2.309 -3.310 1.00 0.00 C ATOM 270 C SER A 307 -8.779 3.829 -3.359 1.00 0.00 C ATOM 271 O SER A 307 -9.408 4.479 -4.194 1.00 0.00 O ATOM 272 CB SER A 307 -9.145 1.846 -1.876 1.00 0.00 C ATOM 273 OG SER A 307 -10.346 2.404 -1.369 1.00 0.00 O ATOM 0 H SER A 307 -6.980 1.448 -3.137 1.00 0.00 H new ATOM 0 HA SER A 307 -9.723 2.007 -3.938 1.00 0.00 H new ATOM 0 HB2 SER A 307 -9.205 0.758 -1.847 1.00 0.00 H new ATOM 0 HB3 SER A 307 -8.309 2.136 -1.240 1.00 0.00 H new ATOM 0 HG SER A 307 -10.490 2.091 -0.452 1.00 0.00 H new ATOM 279 N CYS A 308 -7.992 4.389 -2.452 1.00 0.00 N ATOM 280 CA CYS A 308 -7.817 5.838 -2.385 1.00 0.00 C ATOM 281 C CYS A 308 -6.557 6.306 -3.116 1.00 0.00 C ATOM 282 O CYS A 308 -6.270 7.503 -3.152 1.00 0.00 O ATOM 283 CB CYS A 308 -7.785 6.314 -0.928 1.00 0.00 C ATOM 284 SG CYS A 308 -6.775 5.295 0.172 1.00 0.00 S ATOM 0 H CYS A 308 -7.464 3.866 -1.753 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.675 6.282 -2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.410 7.337 -0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.805 6.339 -0.545 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.815 5.785 1.376 1.00 0.00 H new ATOM 290 N ASN A 309 -5.803 5.374 -3.698 1.00 0.00 N ATOM 291 CA ASN A 309 -4.583 5.727 -4.417 1.00 0.00 C ATOM 292 C ASN A 309 -3.508 6.214 -3.451 1.00 0.00 C ATOM 293 O ASN A 309 -2.660 7.031 -3.810 1.00 0.00 O ATOM 294 CB ASN A 309 -4.872 6.806 -5.466 1.00 0.00 C ATOM 295 CG ASN A 309 -4.440 6.389 -6.859 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.416 5.203 -7.185 1.00 0.00 O ATOM 297 ND2 ASN A 309 -4.094 7.368 -7.688 1.00 0.00 N ATOM 0 H ASN A 309 -6.015 4.376 -3.685 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.217 4.833 -4.922 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -5.939 7.028 -5.471 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.357 7.726 -5.189 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -3.793 7.150 -8.638 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -4.129 8.338 -7.375 1.00 0.00 H new ATOM 304 N GLU A 310 -3.545 5.703 -2.224 1.00 0.00 N ATOM 305 CA GLU A 310 -2.570 6.084 -1.209 1.00 0.00 C ATOM 306 C GLU A 310 -1.290 5.275 -1.366 1.00 0.00 C ATOM 307 O GLU A 310 -1.292 4.208 -1.980 1.00 0.00 O ATOM 308 CB GLU A 310 -3.144 5.875 0.194 1.00 0.00 C ATOM 309 CG GLU A 310 -2.647 6.889 1.212 1.00 0.00 C ATOM 310 CD GLU A 310 -3.612 8.043 1.405 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.837 7.804 1.378 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.141 9.186 1.582 1.00 0.00 O ATOM 0 H GLU A 310 -4.239 5.025 -1.909 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.339 7.141 -1.343 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.232 5.926 0.144 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.887 4.873 0.537 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.487 6.390 2.168 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.681 7.278 0.890 1.00 0.00 H new ATOM 319 N MET A 311 -0.203 5.781 -0.805 1.00 0.00 N ATOM 320 CA MET A 311 1.077 5.097 -0.881 1.00 0.00 C ATOM 321 C MET A 311 1.349 4.347 0.417 1.00 0.00 C ATOM 322 O MET A 311 1.034 4.834 1.503 1.00 0.00 O ATOM 323 CB MET A 311 2.201 6.097 -1.153 1.00 0.00 C ATOM 324 CG MET A 311 2.215 6.631 -2.578 1.00 0.00 C ATOM 325 SD MET A 311 2.507 5.342 -3.807 1.00 0.00 S ATOM 326 CE MET A 311 3.763 4.364 -2.986 1.00 0.00 C ATOM 0 H MET A 311 -0.182 6.663 -0.292 1.00 0.00 H new ATOM 0 HA MET A 311 1.040 4.382 -1.703 1.00 0.00 H new ATOM 0 HB2 MET A 311 2.105 6.934 -0.462 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.158 5.619 -0.944 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.262 7.117 -2.788 1.00 0.00 H new ATOM 0 HG3 MET A 311 2.989 7.394 -2.668 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.149 3.614 -3.676 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.577 5.013 -2.664 1.00 0.00 H new ATOM 0 HE3 MET A 311 3.329 3.869 -2.118 1.00 0.00 H new ATOM 336 N ASN A 312 1.927 3.161 0.301 1.00 0.00 N ATOM 337 CA ASN A 312 2.229 2.347 1.472 1.00 0.00 C ATOM 338 C ASN A 312 3.530 1.580 1.281 1.00 0.00 C ATOM 339 O ASN A 312 3.924 1.289 0.155 1.00 0.00 O ATOM 340 CB ASN A 312 1.087 1.370 1.729 1.00 0.00 C ATOM 341 CG ASN A 312 -0.246 2.072 1.908 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.584 2.516 3.005 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.010 2.175 0.826 1.00 0.00 N ATOM 0 H ASN A 312 2.196 2.740 -0.588 1.00 0.00 H new ATOM 0 HA ASN A 312 2.344 3.009 2.330 1.00 0.00 H new ATOM 0 HB2 ASN A 312 1.017 0.670 0.896 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.308 0.783 2.621 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -1.917 2.637 0.885 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -0.689 1.792 -0.063 1.00 0.00 H new ATOM 350 N PRO A 313 4.218 1.230 2.379 1.00 0.00 N ATOM 351 CA PRO A 313 5.471 0.490 2.304 1.00 0.00 C ATOM 352 C PRO A 313 5.245 -0.994 2.055 1.00 0.00 C ATOM 353 O PRO A 313 4.109 -1.466 2.042 1.00 0.00 O ATOM 354 CB PRO A 313 6.094 0.724 3.676 1.00 0.00 C ATOM 355 CG PRO A 313 4.928 0.863 4.587 1.00 0.00 C ATOM 356 CD PRO A 313 3.833 1.517 3.776 1.00 0.00 C ATOM 0 HA PRO A 313 6.101 0.820 1.477 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.733 -0.109 3.971 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.715 1.620 3.684 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.608 -0.110 4.960 1.00 0.00 H new ATOM 0 HG3 PRO A 313 5.183 1.469 5.456 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.854 1.102 4.016 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.780 2.589 3.965 1.00 0.00 H new ATOM 364 N PRO A 314 6.331 -1.745 1.835 1.00 0.00 N ATOM 365 CA PRO A 314 6.269 -3.182 1.572 1.00 0.00 C ATOM 366 C PRO A 314 5.989 -4.012 2.826 1.00 0.00 C ATOM 367 O PRO A 314 5.558 -5.161 2.730 1.00 0.00 O ATOM 368 CB PRO A 314 7.658 -3.515 1.002 1.00 0.00 C ATOM 369 CG PRO A 314 8.377 -2.209 0.863 1.00 0.00 C ATOM 370 CD PRO A 314 7.714 -1.257 1.815 1.00 0.00 C ATOM 0 HA PRO A 314 5.449 -3.423 0.895 1.00 0.00 H new ATOM 0 HB2 PRO A 314 8.200 -4.189 1.666 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.573 -4.017 0.038 1.00 0.00 H new ATOM 0 HG2 PRO A 314 9.435 -2.321 1.100 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.317 -1.840 -0.161 1.00 0.00 H new ATOM 0 HD2 PRO A 314 8.170 -1.288 2.804 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.776 -0.226 1.468 1.00 0.00 H new ATOM 378 N LEU A 315 6.260 -3.443 4.001 1.00 0.00 N ATOM 379 CA LEU A 315 6.060 -4.163 5.260 1.00 0.00 C ATOM 380 C LEU A 315 4.622 -4.665 5.410 1.00 0.00 C ATOM 381 O LEU A 315 4.399 -5.840 5.700 1.00 0.00 O ATOM 382 CB LEU A 315 6.441 -3.282 6.455 1.00 0.00 C ATOM 383 CG LEU A 315 7.776 -2.546 6.317 1.00 0.00 C ATOM 384 CD1 LEU A 315 7.624 -1.081 6.701 1.00 0.00 C ATOM 385 CD2 LEU A 315 8.844 -3.212 7.172 1.00 0.00 C ATOM 0 H LEU A 315 6.616 -2.493 4.108 1.00 0.00 H new ATOM 0 HA LEU A 315 6.714 -5.035 5.239 1.00 0.00 H new ATOM 0 HB2 LEU A 315 5.652 -2.546 6.611 1.00 0.00 H new ATOM 0 HB3 LEU A 315 6.477 -3.904 7.349 1.00 0.00 H new ATOM 0 HG LEU A 315 8.088 -2.597 5.274 1.00 0.00 H new ATOM 0 HD11 LEU A 315 8.584 -0.576 6.596 1.00 0.00 H new ATOM 0 HD12 LEU A 315 6.892 -0.608 6.047 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.287 -1.009 7.735 1.00 0.00 H new ATOM 0 HD21 LEU A 315 9.786 -2.675 7.061 1.00 0.00 H new ATOM 0 HD22 LEU A 315 8.537 -3.194 8.218 1.00 0.00 H new ATOM 0 HD23 LEU A 315 8.975 -4.245 6.851 1.00 0.00 H new ATOM 397 N PRO A 316 3.624 -3.785 5.219 1.00 0.00 N ATOM 398 CA PRO A 316 2.220 -4.146 5.337 1.00 0.00 C ATOM 399 C PRO A 316 1.625 -4.606 4.014 1.00 0.00 C ATOM 400 O PRO A 316 2.341 -4.803 3.032 1.00 0.00 O ATOM 401 CB PRO A 316 1.580 -2.832 5.769 1.00 0.00 C ATOM 402 CG PRO A 316 2.424 -1.765 5.149 1.00 0.00 C ATOM 403 CD PRO A 316 3.782 -2.368 4.872 1.00 0.00 C ATOM 0 HA PRO A 316 2.061 -4.978 6.023 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.547 -2.766 5.427 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.563 -2.740 6.855 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.969 -1.403 4.227 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.513 -0.909 5.818 1.00 0.00 H new ATOM 0 HD2 PRO A 316 4.068 -2.243 3.828 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.558 -1.895 5.473 1.00 0.00 H new ATOM 411 N SER A 317 0.307 -4.766 3.993 1.00 0.00 N ATOM 412 CA SER A 317 -0.388 -5.189 2.787 1.00 0.00 C ATOM 413 C SER A 317 -1.545 -4.245 2.473 1.00 0.00 C ATOM 414 O SER A 317 -1.765 -3.893 1.314 1.00 0.00 O ATOM 415 CB SER A 317 -0.884 -6.627 2.926 1.00 0.00 C ATOM 416 OG SER A 317 -0.030 -7.528 2.242 1.00 0.00 O ATOM 0 H SER A 317 -0.300 -4.609 4.798 1.00 0.00 H new ATOM 0 HA SER A 317 0.316 -5.152 1.956 1.00 0.00 H new ATOM 0 HB2 SER A 317 -0.934 -6.898 3.981 1.00 0.00 H new ATOM 0 HB3 SER A 317 -1.896 -6.706 2.528 1.00 0.00 H new ATOM 0 HG SER A 317 -0.367 -8.442 2.347 1.00 0.00 H new ATOM 422 N HIS A 318 -2.276 -3.809 3.506 1.00 0.00 N ATOM 423 CA HIS A 318 -3.381 -2.881 3.288 1.00 0.00 C ATOM 424 C HIS A 318 -2.927 -1.453 3.483 1.00 0.00 C ATOM 425 O HIS A 318 -1.943 -1.174 4.169 1.00 0.00 O ATOM 426 CB HIS A 318 -4.612 -3.142 4.177 1.00 0.00 C ATOM 427 CG HIS A 318 -4.357 -3.876 5.442 1.00 0.00 C ATOM 428 ND1 HIS A 318 -5.183 -4.872 5.907 1.00 0.00 N ATOM 429 CD2 HIS A 318 -3.379 -3.742 6.347 1.00 0.00 C ATOM 430 CE1 HIS A 318 -4.719 -5.326 7.051 1.00 0.00 C ATOM 431 NE2 HIS A 318 -3.618 -4.655 7.346 1.00 0.00 N ATOM 0 H HIS A 318 -2.124 -4.079 4.478 1.00 0.00 H new ATOM 0 HA HIS A 318 -3.693 -3.049 2.257 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -5.068 -2.183 4.422 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -5.343 -3.703 3.595 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.555 -3.045 6.300 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -5.161 -6.111 7.647 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -3.042 -4.792 8.177 1.00 0.00 H new ATOM 440 N CYS A 319 -3.663 -0.559 2.860 1.00 0.00 N ATOM 441 CA CYS A 319 -3.376 0.861 2.928 1.00 0.00 C ATOM 442 C CYS A 319 -3.494 1.368 4.362 1.00 0.00 C ATOM 443 O CYS A 319 -4.388 0.960 5.105 1.00 0.00 O ATOM 444 CB CYS A 319 -4.328 1.610 1.992 1.00 0.00 C ATOM 445 SG CYS A 319 -4.435 3.393 2.274 1.00 0.00 S ATOM 0 H CYS A 319 -4.477 -0.793 2.292 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.350 1.041 2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.011 1.439 0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.325 1.181 2.094 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.156 3.938 1.339 1.00 0.00 H new ATOM 450 N ASN A 320 -2.577 2.255 4.747 1.00 0.00 N ATOM 451 CA ASN A 320 -2.562 2.816 6.096 1.00 0.00 C ATOM 452 C ASN A 320 -3.586 3.939 6.258 1.00 0.00 C ATOM 453 O ASN A 320 -3.347 4.908 6.979 1.00 0.00 O ATOM 454 CB ASN A 320 -1.163 3.337 6.434 1.00 0.00 C ATOM 455 CG ASN A 320 -0.189 2.218 6.744 1.00 0.00 C ATOM 456 OD1 ASN A 320 0.308 2.104 7.865 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.091 1.385 5.748 1.00 0.00 N ATOM 0 H ASN A 320 -1.833 2.601 4.141 1.00 0.00 H new ATOM 0 HA ASN A 320 -2.832 2.017 6.786 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.784 3.923 5.597 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.225 4.008 7.290 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.741 0.613 5.896 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -0.344 1.517 4.835 1.00 0.00 H new ATOM 464 N ARG A 321 -4.727 3.798 5.595 1.00 0.00 N ATOM 465 CA ARG A 321 -5.792 4.788 5.671 1.00 0.00 C ATOM 466 C ARG A 321 -7.144 4.098 5.562 1.00 0.00 C ATOM 467 O ARG A 321 -7.984 4.201 6.456 1.00 0.00 O ATOM 468 CB ARG A 321 -5.645 5.826 4.555 1.00 0.00 C ATOM 469 CG ARG A 321 -4.331 6.590 4.594 1.00 0.00 C ATOM 470 CD ARG A 321 -4.345 7.675 5.660 1.00 0.00 C ATOM 471 NE ARG A 321 -4.348 9.014 5.076 1.00 0.00 N ATOM 472 CZ ARG A 321 -4.193 10.131 5.783 1.00 0.00 C ATOM 473 NH1 ARG A 321 -4.023 10.075 7.098 1.00 0.00 N ATOM 474 NH2 ARG A 321 -4.207 11.309 5.172 1.00 0.00 N ATOM 0 H ARG A 321 -4.939 3.001 4.995 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.723 5.301 6.631 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -5.734 5.324 3.591 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.469 6.536 4.622 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -3.513 5.897 4.790 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.142 7.039 3.619 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -5.225 7.552 6.291 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -3.473 7.562 6.304 1.00 0.00 H new ATOM 0 HE ARG A 321 -4.476 9.098 4.068 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -4.011 9.172 7.573 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -3.905 10.935 7.634 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -4.336 11.358 4.161 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -4.088 12.166 5.713 1.00 0.00 H new ATOM 488 N CYS A 322 -7.338 3.386 4.458 1.00 0.00 N ATOM 489 CA CYS A 322 -8.577 2.662 4.219 1.00 0.00 C ATOM 490 C CYS A 322 -8.433 1.182 4.582 1.00 0.00 C ATOM 491 O CYS A 322 -9.429 0.469 4.710 1.00 0.00 O ATOM 492 CB CYS A 322 -8.999 2.810 2.753 1.00 0.00 C ATOM 493 SG CYS A 322 -8.028 1.820 1.591 1.00 0.00 S ATOM 0 H CYS A 322 -6.648 3.296 3.712 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.349 3.091 4.858 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.049 2.531 2.660 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -8.922 3.860 2.470 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.182 2.587 0.969 1.00 0.00 H new ATOM 498 N TRP A 323 -7.191 0.721 4.740 1.00 0.00 N ATOM 499 CA TRP A 323 -6.926 -0.671 5.078 1.00 0.00 C ATOM 500 C TRP A 323 -7.264 -1.594 3.907 1.00 0.00 C ATOM 501 O TRP A 323 -7.717 -2.722 4.105 1.00 0.00 O ATOM 502 CB TRP A 323 -7.709 -1.090 6.326 1.00 0.00 C ATOM 503 CG TRP A 323 -6.839 -1.313 7.524 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.012 -0.404 8.120 1.00 0.00 C ATOM 505 CD2 TRP A 323 -6.704 -2.528 8.271 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.374 -0.978 9.192 1.00 0.00 N ATOM 507 CE2 TRP A 323 -5.782 -2.281 9.306 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.275 -3.799 8.167 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.418 -3.260 10.228 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -6.914 -4.769 9.084 1.00 0.00 C ATOM 511 CH2 TRP A 323 -5.993 -4.495 10.102 1.00 0.00 C ATOM 0 H TRP A 323 -6.354 1.295 4.638 1.00 0.00 H new ATOM 0 HA TRP A 323 -5.861 -0.762 5.291 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.446 -0.322 6.559 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.260 -2.005 6.110 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -5.879 0.617 7.795 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -4.705 -0.510 9.804 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -7.986 -4.020 7.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -4.707 -3.051 11.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.350 -5.755 9.014 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -5.731 -5.274 10.802 1.00 0.00 H new ATOM 522 N ALA A 324 -7.020 -1.116 2.689 1.00 0.00 N ATOM 523 CA ALA A 324 -7.279 -1.912 1.495 1.00 0.00 C ATOM 524 C ALA A 324 -6.138 -2.892 1.276 1.00 0.00 C ATOM 525 O ALA A 324 -5.156 -2.570 0.610 1.00 0.00 O ATOM 526 CB ALA A 324 -7.446 -1.014 0.278 1.00 0.00 C ATOM 0 H ALA A 324 -6.645 -0.186 2.505 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.206 -2.468 1.637 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.638 -1.627 -0.603 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.284 -0.336 0.438 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.535 -0.435 0.125 1.00 0.00 H new ATOM 532 N LEU A 325 -6.256 -4.077 1.870 1.00 0.00 N ATOM 533 CA LEU A 325 -5.214 -5.093 1.770 1.00 0.00 C ATOM 534 C LEU A 325 -4.827 -5.381 0.331 1.00 0.00 C ATOM 535 O LEU A 325 -5.271 -6.364 -0.261 1.00 0.00 O ATOM 536 CB LEU A 325 -5.629 -6.372 2.488 1.00 0.00 C ATOM 537 CG LEU A 325 -4.457 -7.212 2.971 1.00 0.00 C ATOM 538 CD1 LEU A 325 -3.745 -6.481 4.087 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.925 -8.585 3.427 1.00 0.00 C ATOM 0 H LEU A 325 -7.064 -4.357 2.426 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.329 -4.691 2.264 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.254 -6.112 3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -6.242 -6.973 1.816 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.761 -7.364 2.146 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.904 -7.080 4.436 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -3.380 -5.522 3.719 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -4.438 -6.313 4.912 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -4.068 -9.167 3.768 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -5.637 -8.474 4.245 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -5.406 -9.100 2.595 1.00 0.00 H new