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 305 CYS SG : rot -127:sc= -0.69 USER MOD Set 1.2: A 308 CYS SG : rot -87:sc= 0.434 USER MOD Set 1.3: A 319 CYS SG : rot 175:sc= 0.0274 USER MOD Set 1.4: A 322 CYS SG : rot -66:sc= -4.44! USER MOD Set 2.1: A 312 ASN : amide:sc= -0.665 K(o=-0.69,f=-5.7!) USER MOD Set 2.2: A 320 ASN : amide:sc= -0.0245 X(o=-0.69,f=-0.68) 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 USER MOD Single : A 307 SER OG : rot 180:sc= 0 USER MOD Single : A 309 ASN : amide:sc= -1.01 K(o=-1,f=-2.5!) USER MOD Single : A 311 MET CE :methyl 151:sc= -3.72! (180deg=-4.55!) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 318 HIS : no HD1:sc= -11! C(o=-11!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 164 N ASP A 301 9.860 1.228 -2.934 1.00 0.00 N ATOM 165 CA ASP A 301 9.260 -0.102 -2.884 1.00 0.00 C ATOM 166 C ASP A 301 7.784 -0.034 -2.498 1.00 0.00 C ATOM 167 O ASP A 301 7.066 -1.030 -2.593 1.00 0.00 O ATOM 168 CB ASP A 301 10.018 -0.985 -1.890 1.00 0.00 C ATOM 169 CG ASP A 301 9.973 -2.452 -2.271 1.00 0.00 C ATOM 170 OD1 ASP A 301 10.588 -2.819 -3.294 1.00 0.00 O ATOM 171 OD2 ASP A 301 9.324 -3.234 -1.545 1.00 0.00 O ATOM 0 HA ASP A 301 9.329 -0.537 -3.881 1.00 0.00 H new ATOM 0 HB2 ASP A 301 11.056 -0.658 -1.836 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.591 -0.857 -0.895 1.00 0.00 H new ATOM 176 N TYR A 302 7.332 1.138 -2.059 1.00 0.00 N ATOM 177 CA TYR A 302 5.944 1.324 -1.654 1.00 0.00 C ATOM 178 C TYR A 302 4.981 0.851 -2.729 1.00 0.00 C ATOM 179 O TYR A 302 5.394 0.443 -3.815 1.00 0.00 O ATOM 180 CB TYR A 302 5.679 2.795 -1.356 1.00 0.00 C ATOM 181 CG TYR A 302 6.128 3.202 0.021 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.266 2.642 0.575 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.410 4.124 0.770 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.685 2.983 1.836 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.826 4.478 2.040 1.00 0.00 C ATOM 186 CZ TYR A 302 6.966 3.905 2.569 1.00 0.00 C ATOM 187 OH TYR A 302 7.383 4.250 3.834 1.00 0.00 O ATOM 0 H TYR A 302 7.910 1.974 -1.975 1.00 0.00 H new ATOM 0 HA TYR A 302 5.780 0.727 -0.757 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.192 3.409 -2.096 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.613 2.995 -1.459 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.835 1.923 0.004 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.517 4.569 0.356 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.573 2.532 2.253 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.263 5.198 2.615 1.00 0.00 H new ATOM 0 HH TYR A 302 6.767 4.912 4.212 1.00 0.00 H new ATOM 197 N TRP A 303 3.691 0.929 -2.426 1.00 0.00 N ATOM 198 CA TRP A 303 2.667 0.530 -3.378 1.00 0.00 C ATOM 199 C TRP A 303 1.540 1.546 -3.404 1.00 0.00 C ATOM 200 O TRP A 303 1.466 2.432 -2.551 1.00 0.00 O ATOM 201 CB TRP A 303 2.123 -0.861 -3.055 1.00 0.00 C ATOM 202 CG TRP A 303 1.679 -1.037 -1.634 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.466 -1.262 -0.536 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.328 -1.011 -1.163 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.681 -1.378 0.589 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.363 -1.225 0.228 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.910 -0.825 -1.786 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.796 -1.259 1.003 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -2.056 -0.857 -1.017 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.995 -1.072 0.364 1.00 0.00 C ATOM 0 H TRP A 303 3.332 1.264 -1.532 1.00 0.00 H new ATOM 0 HA TRP A 303 3.126 0.491 -4.366 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.281 -1.071 -3.715 1.00 0.00 H new ATOM 0 HB3 TRP A 303 2.893 -1.600 -3.276 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.543 -1.337 -0.551 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.021 -1.549 1.535 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -0.969 -0.659 -2.852 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.751 -1.427 2.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -3.016 -0.714 -1.490 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.910 -1.091 0.938 1.00 0.00 H new ATOM 221 N LYS A 304 0.670 1.421 -4.394 1.00 0.00 N ATOM 222 CA LYS A 304 -0.452 2.341 -4.539 1.00 0.00 C ATOM 223 C LYS A 304 -1.782 1.638 -4.319 1.00 0.00 C ATOM 224 O LYS A 304 -2.200 0.804 -5.123 1.00 0.00 O ATOM 225 CB LYS A 304 -0.439 2.996 -5.921 1.00 0.00 C ATOM 226 CG LYS A 304 -1.550 4.016 -6.118 1.00 0.00 C ATOM 227 CD LYS A 304 -1.613 4.498 -7.558 1.00 0.00 C ATOM 228 CE LYS A 304 -0.612 5.613 -7.814 1.00 0.00 C ATOM 229 NZ LYS A 304 -0.097 5.586 -9.212 1.00 0.00 N ATOM 0 H LYS A 304 0.717 0.694 -5.108 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.340 3.111 -3.776 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.523 3.484 -6.074 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -0.528 2.221 -6.683 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.506 3.573 -5.839 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -1.387 4.866 -5.455 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -1.412 3.665 -8.231 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -2.619 4.852 -7.781 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -1.084 6.576 -7.619 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.222 5.520 -7.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 0.583 6.362 -9.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 0.375 4.677 -9.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -0.889 5.701 -9.876 1.00 0.00 H new ATOM 243 N CYS A 305 -2.449 1.993 -3.230 1.00 0.00 N ATOM 244 CA CYS A 305 -3.746 1.410 -2.904 1.00 0.00 C ATOM 245 C CYS A 305 -4.770 1.782 -3.980 1.00 0.00 C ATOM 246 O CYS A 305 -5.058 2.955 -4.199 1.00 0.00 O ATOM 247 CB CYS A 305 -4.170 1.877 -1.504 1.00 0.00 C ATOM 248 SG CYS A 305 -5.943 2.102 -1.239 1.00 0.00 S ATOM 0 H CYS A 305 -2.115 2.682 -2.556 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.682 0.322 -2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.804 1.153 -0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -3.670 2.822 -1.292 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.163 3.291 -0.760 1.00 0.00 H new ATOM 254 N THR A 306 -5.289 0.766 -4.667 1.00 0.00 N ATOM 255 CA THR A 306 -6.252 0.969 -5.751 1.00 0.00 C ATOM 256 C THR A 306 -7.586 1.536 -5.263 1.00 0.00 C ATOM 257 O THR A 306 -8.435 1.909 -6.072 1.00 0.00 O ATOM 258 CB THR A 306 -6.494 -0.349 -6.486 1.00 0.00 C ATOM 259 OG1 THR A 306 -6.973 -1.341 -5.595 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.253 -0.896 -7.158 1.00 0.00 C ATOM 0 H THR A 306 -5.058 -0.212 -4.492 1.00 0.00 H new ATOM 0 HA THR A 306 -5.817 1.705 -6.427 1.00 0.00 H new ATOM 0 HB THR A 306 -7.233 -0.119 -7.254 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.123 -2.176 -6.085 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.494 -1.832 -7.661 1.00 0.00 H new ATOM 0 HG22 THR A 306 -4.887 -0.175 -7.889 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.482 -1.075 -6.408 1.00 0.00 H new ATOM 268 N SER A 307 -7.777 1.598 -3.952 1.00 0.00 N ATOM 269 CA SER A 307 -9.017 2.119 -3.394 1.00 0.00 C ATOM 270 C SER A 307 -9.032 3.640 -3.427 1.00 0.00 C ATOM 271 O SER A 307 -9.731 4.251 -4.236 1.00 0.00 O ATOM 272 CB SER A 307 -9.201 1.622 -1.959 1.00 0.00 C ATOM 273 OG SER A 307 -10.445 0.962 -1.803 1.00 0.00 O ATOM 0 H SER A 307 -7.093 1.296 -3.258 1.00 0.00 H new ATOM 0 HA SER A 307 -9.843 1.756 -4.005 1.00 0.00 H new ATOM 0 HB2 SER A 307 -8.390 0.942 -1.700 1.00 0.00 H new ATOM 0 HB3 SER A 307 -9.144 2.464 -1.269 1.00 0.00 H new ATOM 0 HG SER A 307 -10.537 0.653 -0.878 1.00 0.00 H new ATOM 279 N CYS A 308 -8.258 4.244 -2.537 1.00 0.00 N ATOM 280 CA CYS A 308 -8.180 5.699 -2.452 1.00 0.00 C ATOM 281 C CYS A 308 -6.977 6.251 -3.217 1.00 0.00 C ATOM 282 O CYS A 308 -6.908 7.452 -3.479 1.00 0.00 O ATOM 283 CB CYS A 308 -8.126 6.152 -0.990 1.00 0.00 C ATOM 284 SG CYS A 308 -6.902 5.282 0.014 1.00 0.00 S ATOM 0 H CYS A 308 -7.674 3.750 -1.862 1.00 0.00 H new ATOM 0 HA CYS A 308 -9.082 6.098 -2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.910 7.220 -0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -9.110 6.014 -0.543 1.00 0.00 H new ATOM 0 HG CYS A 308 -7.430 4.198 0.500 1.00 0.00 H new ATOM 290 N ASN A 309 -6.027 5.377 -3.567 1.00 0.00 N ATOM 291 CA ASN A 309 -4.828 5.788 -4.298 1.00 0.00 C ATOM 292 C ASN A 309 -3.768 6.310 -3.337 1.00 0.00 C ATOM 293 O ASN A 309 -3.024 7.238 -3.659 1.00 0.00 O ATOM 294 CB ASN A 309 -5.159 6.852 -5.349 1.00 0.00 C ATOM 295 CG ASN A 309 -4.463 6.596 -6.672 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.684 5.569 -7.314 1.00 0.00 O ATOM 297 ND2 ASN A 309 -3.615 7.531 -7.085 1.00 0.00 N ATOM 0 H ASN A 309 -6.067 4.380 -3.355 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.435 4.912 -4.813 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -6.237 6.878 -5.508 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.868 7.833 -4.973 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -3.116 7.413 -7.967 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -3.463 8.367 -6.520 1.00 0.00 H new ATOM 304 N GLU A 310 -3.698 5.701 -2.159 1.00 0.00 N ATOM 305 CA GLU A 310 -2.722 6.094 -1.152 1.00 0.00 C ATOM 306 C GLU A 310 -1.426 5.325 -1.343 1.00 0.00 C ATOM 307 O GLU A 310 -1.410 4.257 -1.956 1.00 0.00 O ATOM 308 CB GLU A 310 -3.265 5.836 0.257 1.00 0.00 C ATOM 309 CG GLU A 310 -2.782 6.838 1.292 1.00 0.00 C ATOM 310 CD GLU A 310 -3.600 8.113 1.297 1.00 0.00 C ATOM 311 OE1 GLU A 310 -3.679 8.772 0.239 1.00 0.00 O ATOM 312 OE2 GLU A 310 -4.163 8.453 2.358 1.00 0.00 O ATOM 0 H GLU A 310 -4.307 4.932 -1.878 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.528 7.160 -1.268 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.354 5.856 0.226 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -2.973 4.834 0.571 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.823 6.381 2.281 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.738 7.082 1.096 1.00 0.00 H new ATOM 319 N MET A 311 -0.341 5.862 -0.805 1.00 0.00 N ATOM 320 CA MET A 311 0.951 5.214 -0.907 1.00 0.00 C ATOM 321 C MET A 311 1.286 4.530 0.409 1.00 0.00 C ATOM 322 O MET A 311 1.040 5.078 1.483 1.00 0.00 O ATOM 323 CB MET A 311 2.035 6.229 -1.273 1.00 0.00 C ATOM 324 CG MET A 311 1.967 6.696 -2.720 1.00 0.00 C ATOM 325 SD MET A 311 3.515 6.447 -3.611 1.00 0.00 S ATOM 326 CE MET A 311 3.912 4.766 -3.139 1.00 0.00 C ATOM 0 H MET A 311 -0.333 6.745 -0.294 1.00 0.00 H new ATOM 0 HA MET A 311 0.909 4.464 -1.697 1.00 0.00 H new ATOM 0 HB2 MET A 311 1.948 7.094 -0.616 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.014 5.786 -1.088 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.168 6.160 -3.232 1.00 0.00 H new ATOM 0 HG3 MET A 311 1.706 7.754 -2.743 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.486 4.291 -3.934 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.501 4.775 -2.222 1.00 0.00 H new ATOM 0 HE3 MET A 311 2.991 4.208 -2.973 1.00 0.00 H new ATOM 336 N ASN A 312 1.826 3.326 0.322 1.00 0.00 N ATOM 337 CA ASN A 312 2.168 2.565 1.513 1.00 0.00 C ATOM 338 C ASN A 312 3.472 1.809 1.323 1.00 0.00 C ATOM 339 O ASN A 312 3.880 1.536 0.196 1.00 0.00 O ATOM 340 CB ASN A 312 1.052 1.574 1.823 1.00 0.00 C ATOM 341 CG ASN A 312 -0.249 2.259 2.192 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.456 2.647 3.342 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.136 2.410 1.215 1.00 0.00 N ATOM 0 H ASN A 312 2.037 2.855 -0.558 1.00 0.00 H new ATOM 0 HA ASN A 312 2.290 3.263 2.341 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.888 0.934 0.956 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.363 0.927 2.643 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.030 2.863 1.404 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -0.923 2.073 0.276 1.00 0.00 H new ATOM 350 N PRO A 313 4.141 1.444 2.426 1.00 0.00 N ATOM 351 CA PRO A 313 5.390 0.704 2.362 1.00 0.00 C ATOM 352 C PRO A 313 5.158 -0.773 2.096 1.00 0.00 C ATOM 353 O PRO A 313 4.023 -1.249 2.112 1.00 0.00 O ATOM 354 CB PRO A 313 5.993 0.917 3.746 1.00 0.00 C ATOM 355 CG PRO A 313 4.815 1.052 4.642 1.00 0.00 C ATOM 356 CD PRO A 313 3.728 1.706 3.819 1.00 0.00 C ATOM 0 HA PRO A 313 6.034 1.042 1.551 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.622 0.077 4.040 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.619 1.809 3.774 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.492 0.078 5.009 1.00 0.00 H new ATOM 0 HG3 PRO A 313 5.058 1.657 5.516 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.749 1.277 4.034 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.659 2.775 4.022 1.00 0.00 H new ATOM 364 N PRO A 314 6.236 -1.516 1.836 1.00 0.00 N ATOM 365 CA PRO A 314 6.159 -2.949 1.562 1.00 0.00 C ATOM 366 C PRO A 314 5.889 -3.779 2.818 1.00 0.00 C ATOM 367 O PRO A 314 5.447 -4.925 2.728 1.00 0.00 O ATOM 368 CB PRO A 314 7.535 -3.275 0.984 1.00 0.00 C ATOM 369 CG PRO A 314 8.448 -2.245 1.556 1.00 0.00 C ATOM 370 CD PRO A 314 7.621 -1.009 1.781 1.00 0.00 C ATOM 0 HA PRO A 314 5.333 -3.188 0.892 1.00 0.00 H new ATOM 0 HB2 PRO A 314 7.851 -4.281 1.261 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.526 -3.233 -0.105 1.00 0.00 H new ATOM 0 HG2 PRO A 314 8.886 -2.593 2.492 1.00 0.00 H new ATOM 0 HG3 PRO A 314 9.274 -2.039 0.875 1.00 0.00 H new ATOM 0 HD2 PRO A 314 7.899 -0.505 2.706 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.751 -0.288 0.974 1.00 0.00 H new ATOM 378 N LEU A 315 6.175 -3.207 3.988 1.00 0.00 N ATOM 379 CA LEU A 315 5.979 -3.915 5.253 1.00 0.00 C ATOM 380 C LEU A 315 4.552 -4.453 5.392 1.00 0.00 C ATOM 381 O LEU A 315 4.354 -5.645 5.624 1.00 0.00 O ATOM 382 CB LEU A 315 6.308 -2.993 6.430 1.00 0.00 C ATOM 383 CG LEU A 315 7.666 -3.245 7.088 1.00 0.00 C ATOM 384 CD1 LEU A 315 7.945 -2.196 8.153 1.00 0.00 C ATOM 385 CD2 LEU A 315 7.717 -4.642 7.687 1.00 0.00 C ATOM 0 H LEU A 315 6.541 -2.260 4.086 1.00 0.00 H new ATOM 0 HA LEU A 315 6.656 -4.769 5.259 1.00 0.00 H new ATOM 0 HB2 LEU A 315 6.275 -1.960 6.083 1.00 0.00 H new ATOM 0 HB3 LEU A 315 5.529 -3.101 7.185 1.00 0.00 H new ATOM 0 HG LEU A 315 8.439 -3.171 6.323 1.00 0.00 H new ATOM 0 HD11 LEU A 315 8.915 -2.391 8.610 1.00 0.00 H new ATOM 0 HD12 LEU A 315 7.952 -1.206 7.696 1.00 0.00 H new ATOM 0 HD13 LEU A 315 7.169 -2.238 8.917 1.00 0.00 H new ATOM 0 HD21 LEU A 315 8.690 -4.804 8.151 1.00 0.00 H new ATOM 0 HD22 LEU A 315 6.935 -4.744 8.439 1.00 0.00 H new ATOM 0 HD23 LEU A 315 7.562 -5.381 6.901 1.00 0.00 H new ATOM 397 N PRO A 316 3.539 -3.582 5.253 1.00 0.00 N ATOM 398 CA PRO A 316 2.141 -3.973 5.367 1.00 0.00 C ATOM 399 C PRO A 316 1.564 -4.446 4.039 1.00 0.00 C ATOM 400 O PRO A 316 2.303 -4.714 3.091 1.00 0.00 O ATOM 401 CB PRO A 316 1.472 -2.677 5.811 1.00 0.00 C ATOM 402 CG PRO A 316 2.280 -1.596 5.174 1.00 0.00 C ATOM 403 CD PRO A 316 3.676 -2.144 4.980 1.00 0.00 C ATOM 0 HA PRO A 316 1.993 -4.810 6.049 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.432 -2.637 5.487 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.472 -2.583 6.897 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.845 -1.301 4.219 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.299 -0.706 5.804 1.00 0.00 H new ATOM 0 HD2 PRO A 316 4.038 -1.963 3.968 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.386 -1.675 5.661 1.00 0.00 H new ATOM 411 N SER A 317 0.242 -4.544 3.976 1.00 0.00 N ATOM 412 CA SER A 317 -0.428 -4.983 2.762 1.00 0.00 C ATOM 413 C SER A 317 -1.635 -4.097 2.452 1.00 0.00 C ATOM 414 O SER A 317 -1.862 -3.730 1.300 1.00 0.00 O ATOM 415 CB SER A 317 -0.853 -6.445 2.897 1.00 0.00 C ATOM 416 OG SER A 317 0.276 -7.296 2.989 1.00 0.00 O ATOM 0 H SER A 317 -0.385 -4.326 4.750 1.00 0.00 H new ATOM 0 HA SER A 317 0.272 -4.896 1.931 1.00 0.00 H new ATOM 0 HB2 SER A 317 -1.477 -6.566 3.783 1.00 0.00 H new ATOM 0 HB3 SER A 317 -1.460 -6.732 2.038 1.00 0.00 H new ATOM 0 HG SER A 317 -0.021 -8.226 3.076 1.00 0.00 H new ATOM 422 N HIS A 318 -2.398 -3.735 3.481 1.00 0.00 N ATOM 423 CA HIS A 318 -3.563 -2.869 3.288 1.00 0.00 C ATOM 424 C HIS A 318 -3.190 -1.419 3.531 1.00 0.00 C ATOM 425 O HIS A 318 -2.341 -1.108 4.367 1.00 0.00 O ATOM 426 CB HIS A 318 -4.745 -3.258 4.198 1.00 0.00 C ATOM 427 CG HIS A 318 -4.375 -4.157 5.319 1.00 0.00 C ATOM 428 ND1 HIS A 318 -4.857 -5.437 5.470 1.00 0.00 N ATOM 429 CD2 HIS A 318 -3.546 -3.941 6.341 1.00 0.00 C ATOM 430 CE1 HIS A 318 -4.328 -5.972 6.553 1.00 0.00 C ATOM 431 NE2 HIS A 318 -3.524 -5.082 7.105 1.00 0.00 N ATOM 0 H HIS A 318 -2.235 -4.022 4.446 1.00 0.00 H new ATOM 0 HA HIS A 318 -3.885 -3.000 2.255 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -5.190 -2.350 4.606 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -5.511 -3.744 3.593 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.993 -3.034 6.533 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -4.520 -6.968 6.925 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -2.978 -5.219 7.956 1.00 0.00 H new ATOM 440 N CYS A 319 -3.834 -0.540 2.786 1.00 0.00 N ATOM 441 CA CYS A 319 -3.590 0.889 2.894 1.00 0.00 C ATOM 442 C CYS A 319 -3.733 1.346 4.347 1.00 0.00 C ATOM 443 O CYS A 319 -4.648 0.925 5.055 1.00 0.00 O ATOM 444 CB CYS A 319 -4.557 1.632 1.968 1.00 0.00 C ATOM 445 SG CYS A 319 -4.811 3.382 2.351 1.00 0.00 S ATOM 0 H CYS A 319 -4.538 -0.793 2.092 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.570 1.116 2.585 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.188 1.552 0.946 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.523 1.127 1.999 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.566 3.921 1.440 1.00 0.00 H new ATOM 450 N ASN A 320 -2.807 2.194 4.785 1.00 0.00 N ATOM 451 CA ASN A 320 -2.800 2.698 6.160 1.00 0.00 C ATOM 452 C ASN A 320 -3.837 3.799 6.382 1.00 0.00 C ATOM 453 O ASN A 320 -3.633 4.693 7.204 1.00 0.00 O ATOM 454 CB ASN A 320 -1.408 3.221 6.520 1.00 0.00 C ATOM 455 CG ASN A 320 -0.486 2.122 7.008 1.00 0.00 C ATOM 456 OD1 ASN A 320 -0.056 2.123 8.162 1.00 0.00 O ATOM 457 ND2 ASN A 320 -0.176 1.176 6.129 1.00 0.00 N ATOM 0 H ASN A 320 -2.046 2.550 4.206 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.064 1.863 6.809 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -0.966 3.701 5.647 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.498 3.985 7.292 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.441 0.411 6.400 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -0.555 1.215 5.183 1.00 0.00 H new ATOM 464 N ARG A 321 -4.949 3.726 5.664 1.00 0.00 N ATOM 465 CA ARG A 321 -6.016 4.708 5.798 1.00 0.00 C ATOM 466 C ARG A 321 -7.369 4.021 5.683 1.00 0.00 C ATOM 467 O ARG A 321 -8.178 4.048 6.610 1.00 0.00 O ATOM 468 CB ARG A 321 -5.889 5.795 4.728 1.00 0.00 C ATOM 469 CG ARG A 321 -4.583 6.573 4.794 1.00 0.00 C ATOM 470 CD ARG A 321 -4.771 7.921 5.471 1.00 0.00 C ATOM 471 NE ARG A 321 -5.576 8.833 4.661 1.00 0.00 N ATOM 472 CZ ARG A 321 -5.597 10.153 4.829 1.00 0.00 C ATOM 473 NH1 ARG A 321 -4.860 10.721 5.776 1.00 0.00 N ATOM 474 NH2 ARG A 321 -6.357 10.909 4.047 1.00 0.00 N ATOM 0 H ARG A 321 -5.136 2.993 4.980 1.00 0.00 H new ATOM 0 HA ARG A 321 -5.933 5.178 6.778 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -5.977 5.335 3.744 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.721 6.491 4.830 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -3.839 5.992 5.339 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.196 6.722 3.786 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -5.251 7.777 6.439 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -3.796 8.370 5.662 1.00 0.00 H new ATOM 0 HE ARG A 321 -6.156 8.434 3.923 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -4.273 10.145 6.380 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -4.880 11.733 5.900 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -6.925 10.478 3.317 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -6.373 11.921 4.176 1.00 0.00 H new ATOM 488 N CYS A 322 -7.600 3.399 4.534 1.00 0.00 N ATOM 489 CA CYS A 322 -8.844 2.691 4.279 1.00 0.00 C ATOM 490 C CYS A 322 -8.687 1.183 4.517 1.00 0.00 C ATOM 491 O CYS A 322 -9.673 0.445 4.510 1.00 0.00 O ATOM 492 CB CYS A 322 -9.319 2.966 2.846 1.00 0.00 C ATOM 493 SG CYS A 322 -8.480 1.997 1.569 1.00 0.00 S ATOM 0 H CYS A 322 -6.936 3.372 3.760 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.595 3.058 4.978 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.389 2.767 2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -9.179 4.025 2.629 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.231 2.352 1.505 1.00 0.00 H new ATOM 498 N TRP A 323 -7.447 0.729 4.721 1.00 0.00 N ATOM 499 CA TRP A 323 -7.178 -0.690 4.953 1.00 0.00 C ATOM 500 C TRP A 323 -7.412 -1.502 3.682 1.00 0.00 C ATOM 501 O TRP A 323 -7.753 -2.683 3.747 1.00 0.00 O ATOM 502 CB TRP A 323 -8.068 -1.229 6.076 1.00 0.00 C ATOM 503 CG TRP A 323 -7.313 -1.841 7.219 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.681 -1.178 8.231 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.127 -3.239 7.477 1.00 0.00 C ATOM 506 NE1 TRP A 323 -6.117 -2.078 9.105 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.378 -3.347 8.665 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.521 -4.413 6.823 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -6.019 -4.577 9.211 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.164 -5.631 7.367 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.422 -5.704 8.553 1.00 0.00 C ATOM 0 H TRP A 323 -6.617 1.322 4.730 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.133 -0.788 5.246 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.685 -0.416 6.457 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.745 -1.976 5.661 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.631 -0.104 8.331 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.590 -1.838 9.945 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.094 -4.367 5.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.442 -4.637 10.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.462 -6.542 6.870 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.163 -6.672 8.956 1.00 0.00 H new ATOM 522 N ALA A 324 -7.230 -0.865 2.530 1.00 0.00 N ATOM 523 CA ALA A 324 -7.424 -1.537 1.251 1.00 0.00 C ATOM 524 C ALA A 324 -6.372 -2.613 1.045 1.00 0.00 C ATOM 525 O ALA A 324 -5.426 -2.432 0.278 1.00 0.00 O ATOM 526 CB ALA A 324 -7.378 -0.533 0.110 1.00 0.00 C ATOM 0 H ALA A 324 -6.949 0.113 2.456 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.406 -2.011 1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.525 -1.052 -0.837 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.167 0.207 0.244 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.409 -0.033 0.104 1.00 0.00 H new ATOM 532 N LEU A 325 -6.534 -3.729 1.746 1.00 0.00 N ATOM 533 CA LEU A 325 -5.593 -4.834 1.652 1.00 0.00 C ATOM 534 C LEU A 325 -5.222 -5.116 0.202 1.00 0.00 C ATOM 535 O LEU A 325 -6.063 -5.514 -0.606 1.00 0.00 O ATOM 536 CB LEU A 325 -6.163 -6.079 2.331 1.00 0.00 C ATOM 537 CG LEU A 325 -5.146 -7.175 2.649 1.00 0.00 C ATOM 538 CD1 LEU A 325 -5.082 -8.191 1.521 1.00 0.00 C ATOM 539 CD2 LEU A 325 -3.775 -6.577 2.908 1.00 0.00 C ATOM 0 H LEU A 325 -7.311 -3.891 2.387 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.679 -4.551 2.174 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.648 -5.776 3.259 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -6.937 -6.500 1.689 1.00 0.00 H new ATOM 0 HG LEU A 325 -5.471 -7.688 3.554 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -4.352 -8.962 1.767 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -6.062 -8.648 1.387 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -4.785 -7.692 0.598 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -3.067 -7.375 3.132 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -3.442 -6.034 2.024 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -3.831 -5.892 3.754 1.00 0.00 H new