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 312 ASN : amide:sc= -1.14 K(o=-1.1,f=-6.1!) USER MOD Set 1.2: A 320 ASN : amide:sc= 0 X(o=-1.1,f=-1.1) USER MOD Set 2.1: A 305 CYS SG : rot -131:sc= -0.919 USER MOD Set 2.2: A 308 CYS SG : rot 180:sc= -0.173 USER MOD Set 2.3: A 319 CYS SG : rot 177:sc=-0.00135 USER MOD Set 2.4: A 322 CYS SG : rot -113:sc= -3.46! 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 -15:sc= 0.746 USER MOD Single : A 307 SER OG : rot 180:sc= 0 USER MOD Single : A 309 ASN : amide:sc= -0.732 K(o=-0.73,f=-2.1!) USER MOD Single : A 311 MET CE :methyl 177:sc= -4.17! (180deg=-4.33!) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 318 HIS :FLIP no HD1:sc= -10.1! C(o=-12!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 164 N ASP A 301 9.765 1.151 -3.032 1.00 0.00 N ATOM 165 CA ASP A 301 9.135 -0.167 -3.027 1.00 0.00 C ATOM 166 C ASP A 301 7.660 -0.079 -2.636 1.00 0.00 C ATOM 167 O ASP A 301 6.922 -1.057 -2.756 1.00 0.00 O ATOM 168 CB ASP A 301 9.872 -1.100 -2.066 1.00 0.00 C ATOM 169 CG ASP A 301 11.250 -1.481 -2.571 1.00 0.00 C ATOM 170 OD1 ASP A 301 11.335 -2.099 -3.653 1.00 0.00 O ATOM 171 OD2 ASP A 301 12.244 -1.159 -1.886 1.00 0.00 O ATOM 0 HA ASP A 301 9.194 -0.568 -4.039 1.00 0.00 H new ATOM 0 HB2 ASP A 301 9.966 -0.615 -1.094 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.281 -2.003 -1.916 1.00 0.00 H new ATOM 176 N TYR A 302 7.234 1.091 -2.163 1.00 0.00 N ATOM 177 CA TYR A 302 5.852 1.295 -1.751 1.00 0.00 C ATOM 178 C TYR A 302 4.872 0.833 -2.818 1.00 0.00 C ATOM 179 O TYR A 302 5.272 0.415 -3.905 1.00 0.00 O ATOM 180 CB TYR A 302 5.607 2.772 -1.459 1.00 0.00 C ATOM 181 CG TYR A 302 6.052 3.178 -0.084 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.182 2.611 0.480 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.339 4.110 0.659 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.595 2.953 1.742 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.749 4.465 1.929 1.00 0.00 C ATOM 186 CZ TYR A 302 6.880 3.883 2.468 1.00 0.00 C ATOM 187 OH TYR A 302 7.291 4.229 3.735 1.00 0.00 O ATOM 0 H TYR A 302 7.830 1.912 -2.057 1.00 0.00 H new ATOM 0 HA TYR A 302 5.689 0.701 -0.852 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.133 3.375 -2.199 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.544 2.988 -1.570 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.749 1.886 -0.085 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.453 4.563 0.238 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.477 2.496 2.166 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.189 5.193 2.497 1.00 0.00 H new ATOM 0 HH TYR A 302 6.678 4.897 4.107 1.00 0.00 H new ATOM 197 N TRP A 303 3.587 0.935 -2.508 1.00 0.00 N ATOM 198 CA TRP A 303 2.550 0.553 -3.451 1.00 0.00 C ATOM 199 C TRP A 303 1.433 1.582 -3.460 1.00 0.00 C ATOM 200 O TRP A 303 1.366 2.451 -2.589 1.00 0.00 O ATOM 201 CB TRP A 303 1.992 -0.835 -3.136 1.00 0.00 C ATOM 202 CG TRP A 303 1.569 -1.025 -1.708 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.369 -1.304 -0.631 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.229 -0.966 -1.209 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.600 -1.422 0.506 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.282 -1.218 0.173 1.00 0.00 C ATOM 207 CE3 TRP A 303 -1.013 -0.723 -1.803 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.862 -1.235 0.968 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.144 -0.739 -1.012 1.00 0.00 C ATOM 210 CH2 TRP A 303 -2.065 -0.993 0.359 1.00 0.00 C ATOM 0 H TRP A 303 3.240 1.278 -1.612 1.00 0.00 H new ATOM 0 HA TRP A 303 3.001 0.515 -4.442 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.136 -1.025 -3.784 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.748 -1.581 -3.380 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.443 -1.415 -0.668 1.00 0.00 H new ATOM 0 HE1 TRP A 303 1.951 -1.627 1.441 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -1.086 -0.526 -2.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.802 -1.432 2.028 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.108 -0.552 -1.462 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.969 -0.999 0.950 1.00 0.00 H new ATOM 221 N LYS A 304 0.562 1.485 -4.453 1.00 0.00 N ATOM 222 CA LYS A 304 -0.550 2.418 -4.578 1.00 0.00 C ATOM 223 C LYS A 304 -1.882 1.731 -4.321 1.00 0.00 C ATOM 224 O LYS A 304 -2.336 0.910 -5.117 1.00 0.00 O ATOM 225 CB LYS A 304 -0.564 3.064 -5.964 1.00 0.00 C ATOM 226 CG LYS A 304 -1.669 4.095 -6.137 1.00 0.00 C ATOM 227 CD LYS A 304 -1.779 4.558 -7.581 1.00 0.00 C ATOM 228 CE LYS A 304 -0.683 5.552 -7.934 1.00 0.00 C ATOM 229 NZ LYS A 304 0.182 5.055 -9.040 1.00 0.00 N ATOM 0 H LYS A 304 0.602 0.773 -5.182 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.409 3.193 -3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.399 3.541 -6.145 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -0.681 2.286 -6.718 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.620 3.668 -5.817 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -1.472 4.952 -5.493 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.718 3.696 -8.246 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.754 5.017 -7.743 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -1.133 6.501 -8.224 1.00 0.00 H new ATOM 0 HE3 LYS A 304 -0.071 5.745 -7.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 0.916 5.761 -9.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 0.632 4.162 -8.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -0.397 4.895 -9.889 1.00 0.00 H new ATOM 243 N CYS A 305 -2.508 2.085 -3.208 1.00 0.00 N ATOM 244 CA CYS A 305 -3.800 1.513 -2.845 1.00 0.00 C ATOM 245 C CYS A 305 -4.846 1.865 -3.905 1.00 0.00 C ATOM 246 O CYS A 305 -5.125 3.034 -4.156 1.00 0.00 O ATOM 247 CB CYS A 305 -4.197 2.003 -1.445 1.00 0.00 C ATOM 248 SG CYS A 305 -5.969 2.139 -1.120 1.00 0.00 S ATOM 0 H CYS A 305 -2.144 2.765 -2.540 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.735 0.425 -2.811 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.765 1.325 -0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -3.743 2.981 -1.283 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.225 3.298 -0.591 1.00 0.00 H new ATOM 254 N THR A 306 -5.396 0.834 -4.544 1.00 0.00 N ATOM 255 CA THR A 306 -6.385 1.013 -5.609 1.00 0.00 C ATOM 256 C THR A 306 -7.702 1.599 -5.103 1.00 0.00 C ATOM 257 O THR A 306 -8.571 1.953 -5.898 1.00 0.00 O ATOM 258 CB THR A 306 -6.651 -0.323 -6.305 1.00 0.00 C ATOM 259 OG1 THR A 306 -7.730 -0.208 -7.216 1.00 0.00 O ATOM 260 CG2 THR A 306 -6.981 -1.444 -5.343 1.00 0.00 C ATOM 0 H THR A 306 -5.173 -0.140 -4.342 1.00 0.00 H new ATOM 0 HA THR A 306 -5.963 1.729 -6.315 1.00 0.00 H new ATOM 0 HB THR A 306 -5.723 -0.569 -6.821 1.00 0.00 H new ATOM 0 HG1 THR A 306 -8.224 0.619 -7.036 1.00 0.00 H new ATOM 0 HG21 THR A 306 -7.158 -2.363 -5.902 1.00 0.00 H new ATOM 0 HG22 THR A 306 -6.147 -1.592 -4.657 1.00 0.00 H new ATOM 0 HG23 THR A 306 -7.876 -1.186 -4.776 1.00 0.00 H new ATOM 268 N SER A 307 -7.855 1.699 -3.789 1.00 0.00 N ATOM 269 CA SER A 307 -9.075 2.241 -3.211 1.00 0.00 C ATOM 270 C SER A 307 -9.072 3.762 -3.262 1.00 0.00 C ATOM 271 O SER A 307 -9.768 4.371 -4.076 1.00 0.00 O ATOM 272 CB SER A 307 -9.235 1.763 -1.767 1.00 0.00 C ATOM 273 OG SER A 307 -10.474 1.098 -1.585 1.00 0.00 O ATOM 0 H SER A 307 -7.152 1.413 -3.107 1.00 0.00 H new ATOM 0 HA SER A 307 -9.919 1.881 -3.799 1.00 0.00 H new ATOM 0 HB2 SER A 307 -8.416 1.091 -1.510 1.00 0.00 H new ATOM 0 HB3 SER A 307 -9.173 2.615 -1.089 1.00 0.00 H new ATOM 0 HG SER A 307 -10.552 0.800 -0.655 1.00 0.00 H new ATOM 279 N CYS A 308 -8.288 4.368 -2.384 1.00 0.00 N ATOM 280 CA CYS A 308 -8.195 5.824 -2.320 1.00 0.00 C ATOM 281 C CYS A 308 -6.986 6.356 -3.091 1.00 0.00 C ATOM 282 O CYS A 308 -6.871 7.563 -3.307 1.00 0.00 O ATOM 283 CB CYS A 308 -8.140 6.299 -0.865 1.00 0.00 C ATOM 284 SG CYS A 308 -6.927 5.433 0.155 1.00 0.00 S ATOM 0 H CYS A 308 -7.706 3.877 -1.705 1.00 0.00 H new ATOM 0 HA CYS A 308 -9.092 6.223 -2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.914 7.365 -0.852 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -9.127 6.177 -0.418 1.00 0.00 H new ATOM 0 HG CYS A 308 -6.958 5.909 1.364 1.00 0.00 H new ATOM 290 N ASN A 309 -6.083 5.461 -3.495 1.00 0.00 N ATOM 291 CA ASN A 309 -4.883 5.857 -4.234 1.00 0.00 C ATOM 292 C ASN A 309 -3.810 6.370 -3.283 1.00 0.00 C ATOM 293 O ASN A 309 -3.045 7.273 -3.621 1.00 0.00 O ATOM 294 CB ASN A 309 -5.209 6.925 -5.283 1.00 0.00 C ATOM 295 CG ASN A 309 -4.270 6.872 -6.473 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.600 6.308 -7.515 1.00 0.00 O ATOM 297 ND2 ASN A 309 -3.089 7.462 -6.321 1.00 0.00 N ATOM 0 H ASN A 309 -6.160 4.458 -3.323 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.504 4.974 -4.748 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.235 6.792 -5.627 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -5.153 7.912 -4.823 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -2.415 7.458 -7.086 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -2.857 7.918 -5.439 1.00 0.00 H new ATOM 304 N GLU A 310 -3.754 5.782 -2.092 1.00 0.00 N ATOM 305 CA GLU A 310 -2.769 6.174 -1.093 1.00 0.00 C ATOM 306 C GLU A 310 -1.470 5.410 -1.301 1.00 0.00 C ATOM 307 O GLU A 310 -1.456 4.348 -1.922 1.00 0.00 O ATOM 308 CB GLU A 310 -3.296 5.906 0.320 1.00 0.00 C ATOM 309 CG GLU A 310 -2.809 6.908 1.355 1.00 0.00 C ATOM 310 CD GLU A 310 -3.611 8.196 1.346 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.427 8.382 0.419 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.423 9.017 2.268 1.00 0.00 O ATOM 0 H GLU A 310 -4.380 5.033 -1.796 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.581 7.242 -1.206 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.386 5.918 0.300 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.994 4.905 0.627 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.865 6.457 2.346 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.760 7.137 1.168 1.00 0.00 H new ATOM 319 N MET A 311 -0.384 5.950 -0.771 1.00 0.00 N ATOM 320 CA MET A 311 0.911 5.309 -0.889 1.00 0.00 C ATOM 321 C MET A 311 1.246 4.586 0.406 1.00 0.00 C ATOM 322 O MET A 311 1.041 5.120 1.497 1.00 0.00 O ATOM 323 CB MET A 311 1.991 6.341 -1.217 1.00 0.00 C ATOM 324 CG MET A 311 2.010 6.758 -2.680 1.00 0.00 C ATOM 325 SD MET A 311 3.601 6.450 -3.473 1.00 0.00 S ATOM 326 CE MET A 311 3.805 4.703 -3.146 1.00 0.00 C ATOM 0 H MET A 311 -0.376 6.830 -0.256 1.00 0.00 H new ATOM 0 HA MET A 311 0.873 4.584 -1.702 1.00 0.00 H new ATOM 0 HB2 MET A 311 1.837 7.225 -0.598 1.00 0.00 H new ATOM 0 HB3 MET A 311 2.966 5.932 -0.952 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.231 6.218 -3.217 1.00 0.00 H new ATOM 0 HG3 MET A 311 1.771 7.819 -2.754 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.720 4.348 -3.620 1.00 0.00 H new ATOM 0 HE2 MET A 311 3.867 4.539 -2.070 1.00 0.00 H new ATOM 0 HE3 MET A 311 2.952 4.156 -3.548 1.00 0.00 H new ATOM 336 N ASN A 312 1.739 3.365 0.286 1.00 0.00 N ATOM 337 CA ASN A 312 2.076 2.566 1.455 1.00 0.00 C ATOM 338 C ASN A 312 3.376 1.808 1.245 1.00 0.00 C ATOM 339 O ASN A 312 3.780 1.556 0.112 1.00 0.00 O ATOM 340 CB ASN A 312 0.953 1.578 1.738 1.00 0.00 C ATOM 341 CG ASN A 312 -0.340 2.264 2.135 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.522 2.649 3.290 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.245 2.420 1.176 1.00 0.00 N ATOM 0 H ASN A 312 1.915 2.905 -0.607 1.00 0.00 H new ATOM 0 HA ASN A 312 2.204 3.239 2.303 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.779 0.968 0.852 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.261 0.902 2.535 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.134 2.875 1.383 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -1.051 2.085 0.232 1.00 0.00 H new ATOM 350 N PRO A 313 4.046 1.418 2.340 1.00 0.00 N ATOM 351 CA PRO A 313 5.293 0.675 2.260 1.00 0.00 C ATOM 352 C PRO A 313 5.057 -0.802 1.993 1.00 0.00 C ATOM 353 O PRO A 313 3.923 -1.277 2.021 1.00 0.00 O ATOM 354 CB PRO A 313 5.907 0.883 3.641 1.00 0.00 C ATOM 355 CG PRO A 313 4.736 1.006 4.548 1.00 0.00 C ATOM 356 CD PRO A 313 3.639 1.658 3.739 1.00 0.00 C ATOM 0 HA PRO A 313 5.929 1.013 1.442 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.543 0.044 3.924 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.528 1.778 3.670 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.422 0.028 4.912 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.983 1.607 5.423 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.666 1.216 3.954 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.560 2.723 3.956 1.00 0.00 H new ATOM 364 N PRO A 314 6.133 -1.544 1.717 1.00 0.00 N ATOM 365 CA PRO A 314 6.056 -2.977 1.437 1.00 0.00 C ATOM 366 C PRO A 314 5.801 -3.815 2.690 1.00 0.00 C ATOM 367 O PRO A 314 5.363 -4.961 2.599 1.00 0.00 O ATOM 368 CB PRO A 314 7.428 -3.295 0.844 1.00 0.00 C ATOM 369 CG PRO A 314 8.344 -2.273 1.423 1.00 0.00 C ATOM 370 CD PRO A 314 7.519 -1.034 1.647 1.00 0.00 C ATOM 0 HA PRO A 314 5.223 -3.215 0.775 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.747 -4.304 1.105 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.410 -3.238 -0.244 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.776 -2.626 2.360 1.00 0.00 H new ATOM 0 HG3 PRO A 314 9.174 -2.069 0.747 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.805 -0.523 2.567 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.642 -0.319 0.834 1.00 0.00 H new ATOM 378 N LEU A 315 6.098 -3.248 3.859 1.00 0.00 N ATOM 379 CA LEU A 315 5.923 -3.960 5.125 1.00 0.00 C ATOM 380 C LEU A 315 4.498 -4.496 5.293 1.00 0.00 C ATOM 381 O LEU A 315 4.305 -5.688 5.536 1.00 0.00 O ATOM 382 CB LEU A 315 6.280 -3.043 6.299 1.00 0.00 C ATOM 383 CG LEU A 315 7.689 -3.238 6.866 1.00 0.00 C ATOM 384 CD1 LEU A 315 8.345 -1.895 7.144 1.00 0.00 C ATOM 385 CD2 LEU A 315 7.642 -4.082 8.131 1.00 0.00 C ATOM 0 H LEU A 315 6.460 -2.299 3.956 1.00 0.00 H new ATOM 0 HA LEU A 315 6.596 -4.817 5.113 1.00 0.00 H new ATOM 0 HB2 LEU A 315 6.174 -2.007 5.977 1.00 0.00 H new ATOM 0 HB3 LEU A 315 5.557 -3.203 7.099 1.00 0.00 H new ATOM 0 HG LEU A 315 8.288 -3.764 6.123 1.00 0.00 H new ATOM 0 HD11 LEU A 315 9.345 -2.055 7.546 1.00 0.00 H new ATOM 0 HD12 LEU A 315 8.413 -1.325 6.218 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.747 -1.341 7.868 1.00 0.00 H new ATOM 0 HD21 LEU A 315 8.652 -4.211 8.520 1.00 0.00 H new ATOM 0 HD22 LEU A 315 7.026 -3.583 8.879 1.00 0.00 H new ATOM 0 HD23 LEU A 315 7.215 -5.058 7.901 1.00 0.00 H new ATOM 397 N PRO A 316 3.481 -3.627 5.175 1.00 0.00 N ATOM 398 CA PRO A 316 2.083 -4.018 5.324 1.00 0.00 C ATOM 399 C PRO A 316 1.473 -4.515 4.022 1.00 0.00 C ATOM 400 O PRO A 316 2.182 -4.773 3.049 1.00 0.00 O ATOM 401 CB PRO A 316 1.417 -2.715 5.755 1.00 0.00 C ATOM 402 CG PRO A 316 2.219 -1.641 5.099 1.00 0.00 C ATOM 403 CD PRO A 316 3.613 -2.189 4.899 1.00 0.00 C ATOM 0 HA PRO A 316 1.958 -4.843 6.025 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.375 -2.680 5.438 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.424 -2.607 6.840 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.776 -1.357 4.144 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.242 -0.744 5.718 1.00 0.00 H new ATOM 0 HD2 PRO A 316 3.969 -2.010 3.885 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.326 -1.718 5.575 1.00 0.00 H new ATOM 411 N SER A 317 0.151 -4.640 4.010 1.00 0.00 N ATOM 412 CA SER A 317 -0.558 -5.098 2.826 1.00 0.00 C ATOM 413 C SER A 317 -1.692 -4.141 2.472 1.00 0.00 C ATOM 414 O SER A 317 -1.853 -3.768 1.310 1.00 0.00 O ATOM 415 CB SER A 317 -1.099 -6.511 3.040 1.00 0.00 C ATOM 416 OG SER A 317 -0.155 -7.484 2.629 1.00 0.00 O ATOM 0 H SER A 317 -0.449 -4.430 4.807 1.00 0.00 H new ATOM 0 HA SER A 317 0.145 -5.118 1.993 1.00 0.00 H new ATOM 0 HB2 SER A 317 -1.341 -6.656 4.093 1.00 0.00 H new ATOM 0 HB3 SER A 317 -2.025 -6.638 2.480 1.00 0.00 H new ATOM 0 HG SER A 317 -0.523 -8.380 2.777 1.00 0.00 H new ATOM 422 N HIS A 318 -2.471 -3.722 3.470 1.00 0.00 N ATOM 423 CA HIS A 318 -3.565 -2.789 3.215 1.00 0.00 C ATOM 424 C HIS A 318 -3.137 -1.363 3.475 1.00 0.00 C ATOM 425 O HIS A 318 -2.201 -1.092 4.227 1.00 0.00 O ATOM 426 CB HIS A 318 -4.842 -3.084 4.025 1.00 0.00 C ATOM 427 CG HIS A 318 -4.646 -3.878 5.263 1.00 0.00 C ATOM 428 ND1 HIS A 318 -3.709 -3.791 6.214 1.00 0.00 N flip ATOM 429 CD2 HIS A 318 -5.486 -4.900 5.634 1.00 0.00 C flip ATOM 430 CE1 HIS A 318 -3.985 -4.762 7.148 1.00 0.00 C flip ATOM 431 NE2 HIS A 318 -5.067 -5.419 6.768 1.00 0.00 N flip ATOM 0 H HIS A 318 -2.367 -4.008 4.444 1.00 0.00 H new ATOM 0 HA HIS A 318 -3.811 -2.926 2.162 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -5.308 -2.136 4.293 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -5.544 -3.614 3.382 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -6.354 -5.226 5.081 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -3.413 -4.955 8.043 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -5.502 -6.195 7.268 1.00 0.00 H new ATOM 440 N CYS A 319 -3.849 -0.462 2.832 1.00 0.00 N ATOM 441 CA CYS A 319 -3.592 0.962 2.951 1.00 0.00 C ATOM 442 C CYS A 319 -3.737 1.407 4.405 1.00 0.00 C ATOM 443 O CYS A 319 -4.654 0.977 5.108 1.00 0.00 O ATOM 444 CB CYS A 319 -4.551 1.725 2.036 1.00 0.00 C ATOM 445 SG CYS A 319 -4.745 3.483 2.413 1.00 0.00 S ATOM 0 H CYS A 319 -4.624 -0.694 2.211 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.569 1.179 2.642 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.201 1.627 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.530 1.249 2.086 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.534 4.030 1.536 1.00 0.00 H new ATOM 450 N ASN A 320 -2.820 2.261 4.850 1.00 0.00 N ATOM 451 CA ASN A 320 -2.825 2.757 6.227 1.00 0.00 C ATOM 452 C ASN A 320 -3.864 3.859 6.439 1.00 0.00 C ATOM 453 O ASN A 320 -3.660 4.766 7.246 1.00 0.00 O ATOM 454 CB ASN A 320 -1.434 3.272 6.603 1.00 0.00 C ATOM 455 CG ASN A 320 -0.604 2.223 7.316 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.551 2.187 8.546 1.00 0.00 O ATOM 457 ND2 ASN A 320 0.052 1.362 6.546 1.00 0.00 N ATOM 0 H ASN A 320 -2.060 2.627 4.276 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.096 1.922 6.874 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.912 3.593 5.701 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.535 4.149 7.243 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.628 0.635 6.970 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -0.020 1.428 5.531 1.00 0.00 H new ATOM 464 N ARG A 321 -4.979 3.769 5.726 1.00 0.00 N ATOM 465 CA ARG A 321 -6.050 4.748 5.849 1.00 0.00 C ATOM 466 C ARG A 321 -7.402 4.063 5.703 1.00 0.00 C ATOM 467 O ARG A 321 -8.233 4.100 6.611 1.00 0.00 O ATOM 468 CB ARG A 321 -5.901 5.841 4.788 1.00 0.00 C ATOM 469 CG ARG A 321 -4.546 6.529 4.808 1.00 0.00 C ATOM 470 CD ARG A 321 -4.679 8.030 4.611 1.00 0.00 C ATOM 471 NE ARG A 321 -5.615 8.627 5.562 1.00 0.00 N ATOM 472 CZ ARG A 321 -5.355 8.785 6.858 1.00 0.00 C ATOM 473 NH1 ARG A 321 -4.189 8.398 7.361 1.00 0.00 N ATOM 474 NH2 ARG A 321 -6.262 9.334 7.654 1.00 0.00 N ATOM 0 H ARG A 321 -5.165 3.025 5.054 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.988 5.209 6.835 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -6.062 5.403 3.803 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.681 6.588 4.936 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -4.049 6.328 5.757 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -3.914 6.113 4.023 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -3.701 8.498 4.723 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -5.016 8.234 3.595 1.00 0.00 H new ATOM 0 HE ARG A 321 -6.520 8.941 5.212 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -3.486 7.977 6.754 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -3.996 8.522 8.355 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -7.159 9.635 7.273 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -6.063 9.455 8.647 1.00 0.00 H new ATOM 488 N CYS A 322 -7.608 3.433 4.554 1.00 0.00 N ATOM 489 CA CYS A 322 -8.850 2.729 4.276 1.00 0.00 C ATOM 490 C CYS A 322 -8.706 1.226 4.531 1.00 0.00 C ATOM 491 O CYS A 322 -9.701 0.504 4.581 1.00 0.00 O ATOM 492 CB CYS A 322 -9.289 2.986 2.830 1.00 0.00 C ATOM 493 SG CYS A 322 -8.369 2.046 1.587 1.00 0.00 S ATOM 0 H CYS A 322 -6.926 3.396 3.796 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.615 3.110 4.953 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.348 2.747 2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -9.183 4.049 2.615 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.666 2.862 0.859 1.00 0.00 H new ATOM 498 N TRP A 323 -7.466 0.755 4.687 1.00 0.00 N ATOM 499 CA TRP A 323 -7.212 -0.659 4.930 1.00 0.00 C ATOM 500 C TRP A 323 -7.536 -1.494 3.691 1.00 0.00 C ATOM 501 O TRP A 323 -7.969 -2.641 3.803 1.00 0.00 O ATOM 502 CB TRP A 323 -8.023 -1.157 6.131 1.00 0.00 C ATOM 503 CG TRP A 323 -7.180 -1.456 7.332 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.358 -0.589 7.995 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.075 -2.711 8.014 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.749 -1.229 9.048 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.173 -2.533 9.080 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.656 -3.968 7.826 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.839 -3.564 9.954 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.324 -4.991 8.695 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.424 -4.784 9.747 1.00 0.00 C ATOM 0 H TRP A 323 -6.627 1.334 4.649 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.152 -0.774 5.154 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.766 -0.405 6.396 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.568 -2.057 5.845 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.209 0.447 7.730 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.089 -0.804 9.699 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.351 -4.137 7.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.144 -3.407 10.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.767 -5.967 8.560 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.186 -5.604 10.409 1.00 0.00 H new ATOM 522 N ALA A 324 -7.305 -0.921 2.513 1.00 0.00 N ATOM 523 CA ALA A 324 -7.559 -1.628 1.262 1.00 0.00 C ATOM 524 C ALA A 324 -6.437 -2.615 0.988 1.00 0.00 C ATOM 525 O ALA A 324 -5.500 -2.315 0.248 1.00 0.00 O ATOM 526 CB ALA A 324 -7.688 -0.648 0.106 1.00 0.00 C ATOM 0 H ALA A 324 -6.944 0.026 2.399 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.499 -2.172 1.356 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.877 -1.197 -0.817 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.516 0.035 0.298 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.764 -0.079 0.007 1.00 0.00 H new ATOM 532 N LEU A 325 -6.521 -3.787 1.608 1.00 0.00 N ATOM 533 CA LEU A 325 -5.493 -4.804 1.448 1.00 0.00 C ATOM 534 C LEU A 325 -5.128 -5.003 -0.017 1.00 0.00 C ATOM 535 O LEU A 325 -5.980 -5.304 -0.853 1.00 0.00 O ATOM 536 CB LEU A 325 -5.920 -6.119 2.096 1.00 0.00 C ATOM 537 CG LEU A 325 -4.758 -7.014 2.508 1.00 0.00 C ATOM 538 CD1 LEU A 325 -4.115 -6.470 3.765 1.00 0.00 C ATOM 539 CD2 LEU A 325 -5.223 -8.446 2.716 1.00 0.00 C ATOM 0 H LEU A 325 -7.289 -4.054 2.224 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.598 -4.453 1.961 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.525 -5.899 2.976 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -6.557 -6.665 1.400 1.00 0.00 H new ATOM 0 HG LEU A 325 -4.019 -7.020 1.707 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -3.284 -7.113 4.056 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -3.745 -5.462 3.578 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -4.852 -6.443 4.568 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -4.375 -9.065 3.009 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -5.980 -8.472 3.500 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -5.648 -8.829 1.788 1.00 0.00 H new