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= -1.12 K(o=-1.4,f=-7.5!) USER MOD Set 1.2: A 320 ASN : amide:sc= -0.258 X(o=-1.4,f=-1.1) USER MOD Set 2.1: A 305 CYS SG : rot -138:sc= -2.78 USER MOD Set 2.2: A 307 SER OG : rot -150:sc= -0.044 USER MOD Set 2.3: A 308 CYS SG : rot -79:sc= -0.332 USER MOD Set 2.4: A 319 CYS SG : rot 174:sc= -0.209 USER MOD Set 2.5: A 322 CYS SG : rot -81:sc= -3.51! 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 309 ASN : amide:sc= -0.324 K(o=-0.32,f=-3!) USER MOD Single : A 311 MET CE :methyl -166:sc= -3.15! (180deg=-3.87!) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 318 HIS : no HD1:sc= -10.4! C(o=-10!,f=-9.3!) USER MOD ----------------------------------------------------------------- ATOM 164 N ASP A 301 9.913 1.387 -2.655 1.00 0.00 N ATOM 165 CA ASP A 301 9.348 0.041 -2.631 1.00 0.00 C ATOM 166 C ASP A 301 7.864 0.057 -2.259 1.00 0.00 C ATOM 167 O ASP A 301 7.193 -0.972 -2.328 1.00 0.00 O ATOM 168 CB ASP A 301 10.121 -0.838 -1.647 1.00 0.00 C ATOM 169 CG ASP A 301 11.358 -1.453 -2.271 1.00 0.00 C ATOM 170 OD1 ASP A 301 11.245 -2.025 -3.376 1.00 0.00 O ATOM 171 OD2 ASP A 301 12.441 -1.365 -1.655 1.00 0.00 O ATOM 0 HA ASP A 301 9.437 -0.372 -3.636 1.00 0.00 H new ATOM 0 HB2 ASP A 301 10.412 -0.242 -0.782 1.00 0.00 H new ATOM 0 HB3 ASP A 301 9.468 -1.631 -1.282 1.00 0.00 H new ATOM 176 N TYR A 302 7.357 1.222 -1.862 1.00 0.00 N ATOM 177 CA TYR A 302 5.956 1.354 -1.480 1.00 0.00 C ATOM 178 C TYR A 302 5.031 0.877 -2.590 1.00 0.00 C ATOM 179 O TYR A 302 5.484 0.518 -3.677 1.00 0.00 O ATOM 180 CB TYR A 302 5.637 2.809 -1.158 1.00 0.00 C ATOM 181 CG TYR A 302 6.087 3.222 0.215 1.00 0.00 C ATOM 182 CD1 TYR A 302 7.229 2.674 0.772 1.00 0.00 C ATOM 183 CD2 TYR A 302 5.371 4.152 0.956 1.00 0.00 C ATOM 184 CE1 TYR A 302 7.653 3.033 2.025 1.00 0.00 C ATOM 185 CE2 TYR A 302 5.789 4.521 2.219 1.00 0.00 C ATOM 186 CZ TYR A 302 6.931 3.958 2.751 1.00 0.00 C ATOM 187 OH TYR A 302 7.353 4.322 4.009 1.00 0.00 O ATOM 0 H TYR A 302 7.896 2.086 -1.797 1.00 0.00 H new ATOM 0 HA TYR A 302 5.794 0.732 -0.599 1.00 0.00 H new ATOM 0 HB2 TYR A 302 6.114 3.451 -1.898 1.00 0.00 H new ATOM 0 HB3 TYR A 302 4.562 2.967 -1.244 1.00 0.00 H new ATOM 0 HD1 TYR A 302 7.797 1.949 0.208 1.00 0.00 H new ATOM 0 HD2 TYR A 302 4.477 4.592 0.540 1.00 0.00 H new ATOM 0 HE1 TYR A 302 8.547 2.594 2.442 1.00 0.00 H new ATOM 0 HE2 TYR A 302 5.225 5.246 2.787 1.00 0.00 H new ATOM 0 HH TYR A 302 6.734 4.983 4.383 1.00 0.00 H new ATOM 197 N TRP A 303 3.731 0.907 -2.323 1.00 0.00 N ATOM 198 CA TRP A 303 2.749 0.508 -3.318 1.00 0.00 C ATOM 199 C TRP A 303 1.598 1.499 -3.366 1.00 0.00 C ATOM 200 O TRP A 303 1.409 2.301 -2.448 1.00 0.00 O ATOM 201 CB TRP A 303 2.222 -0.907 -3.069 1.00 0.00 C ATOM 202 CG TRP A 303 1.772 -1.176 -1.662 1.00 0.00 C ATOM 203 CD1 TRP A 303 2.529 -1.651 -0.625 1.00 0.00 C ATOM 204 CD2 TRP A 303 0.446 -1.008 -1.146 1.00 0.00 C ATOM 205 NE1 TRP A 303 1.751 -1.786 0.502 1.00 0.00 N ATOM 206 CE2 TRP A 303 0.469 -1.397 0.206 1.00 0.00 C ATOM 207 CE3 TRP A 303 -0.759 -0.564 -1.697 1.00 0.00 C ATOM 208 CZ2 TRP A 303 -0.669 -1.356 1.012 1.00 0.00 C ATOM 209 CZ3 TRP A 303 -1.883 -0.522 -0.894 1.00 0.00 C ATOM 210 CH2 TRP A 303 -1.833 -0.916 0.443 1.00 0.00 C ATOM 0 H TRP A 303 3.336 1.202 -1.430 1.00 0.00 H new ATOM 0 HA TRP A 303 3.254 0.506 -4.284 1.00 0.00 H new ATOM 0 HB2 TRP A 303 1.386 -1.092 -3.744 1.00 0.00 H new ATOM 0 HB3 TRP A 303 3.004 -1.621 -3.328 1.00 0.00 H new ATOM 0 HD1 TRP A 303 3.582 -1.885 -0.683 1.00 0.00 H new ATOM 0 HE1 TRP A 303 2.075 -2.121 1.410 1.00 0.00 H new ATOM 0 HE3 TRP A 303 -0.811 -0.259 -2.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 303 -0.633 -1.661 2.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 303 -2.818 -0.177 -1.310 1.00 0.00 H new ATOM 0 HH2 TRP A 303 -2.731 -0.873 1.041 1.00 0.00 H new ATOM 221 N LYS A 304 0.841 1.440 -4.454 1.00 0.00 N ATOM 222 CA LYS A 304 -0.292 2.336 -4.650 1.00 0.00 C ATOM 223 C LYS A 304 -1.612 1.629 -4.373 1.00 0.00 C ATOM 224 O LYS A 304 -2.002 0.712 -5.095 1.00 0.00 O ATOM 225 CB LYS A 304 -0.289 2.893 -6.076 1.00 0.00 C ATOM 226 CG LYS A 304 -1.499 3.761 -6.398 1.00 0.00 C ATOM 227 CD LYS A 304 -1.085 5.139 -6.888 1.00 0.00 C ATOM 228 CE LYS A 304 -0.411 5.942 -5.787 1.00 0.00 C ATOM 229 NZ LYS A 304 0.076 7.260 -6.278 1.00 0.00 N ATOM 0 H LYS A 304 0.991 0.779 -5.216 1.00 0.00 H new ATOM 0 HA LYS A 304 -0.191 3.159 -3.942 1.00 0.00 H new ATOM 0 HB2 LYS A 304 0.618 3.479 -6.225 1.00 0.00 H new ATOM 0 HB3 LYS A 304 -0.251 2.062 -6.781 1.00 0.00 H new ATOM 0 HG2 LYS A 304 -2.107 3.271 -7.159 1.00 0.00 H new ATOM 0 HG3 LYS A 304 -2.122 3.862 -5.509 1.00 0.00 H new ATOM 0 HD2 LYS A 304 -0.405 5.037 -7.734 1.00 0.00 H new ATOM 0 HD3 LYS A 304 -1.962 5.677 -7.248 1.00 0.00 H new ATOM 0 HE2 LYS A 304 -1.114 6.097 -4.969 1.00 0.00 H new ATOM 0 HE3 LYS A 304 0.427 5.373 -5.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 304 0.529 7.776 -5.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 304 0.766 7.112 -7.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 304 -0.727 7.814 -6.639 1.00 0.00 H new ATOM 243 N CYS A 305 -2.296 2.071 -3.327 1.00 0.00 N ATOM 244 CA CYS A 305 -3.580 1.491 -2.954 1.00 0.00 C ATOM 245 C CYS A 305 -4.610 1.721 -4.061 1.00 0.00 C ATOM 246 O CYS A 305 -4.865 2.854 -4.462 1.00 0.00 O ATOM 247 CB CYS A 305 -4.043 2.085 -1.620 1.00 0.00 C ATOM 248 SG CYS A 305 -5.728 1.657 -1.137 1.00 0.00 S ATOM 0 H CYS A 305 -1.984 2.830 -2.721 1.00 0.00 H new ATOM 0 HA CYS A 305 -3.471 0.414 -2.829 1.00 0.00 H new ATOM 0 HB2 CYS A 305 -3.362 1.754 -0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 305 -3.962 3.171 -1.675 1.00 0.00 H new ATOM 0 HG CYS A 305 -6.323 2.709 -0.659 1.00 0.00 H new ATOM 254 N THR A 306 -5.177 0.626 -4.566 1.00 0.00 N ATOM 255 CA THR A 306 -6.154 0.690 -5.655 1.00 0.00 C ATOM 256 C THR A 306 -7.478 1.325 -5.226 1.00 0.00 C ATOM 257 O THR A 306 -8.346 1.576 -6.062 1.00 0.00 O ATOM 258 CB THR A 306 -6.413 -0.713 -6.206 1.00 0.00 C ATOM 259 OG1 THR A 306 -6.907 -1.568 -5.190 1.00 0.00 O ATOM 260 CG2 THR A 306 -5.178 -1.361 -6.792 1.00 0.00 C ATOM 0 H THR A 306 -4.977 -0.319 -4.238 1.00 0.00 H new ATOM 0 HA THR A 306 -5.725 1.327 -6.429 1.00 0.00 H new ATOM 0 HB THR A 306 -7.147 -0.581 -7.001 1.00 0.00 H new ATOM 0 HG1 THR A 306 -7.068 -2.460 -5.563 1.00 0.00 H new ATOM 0 HG21 THR A 306 -5.430 -2.354 -7.165 1.00 0.00 H new ATOM 0 HG22 THR A 306 -4.801 -0.750 -7.612 1.00 0.00 H new ATOM 0 HG23 THR A 306 -4.412 -1.447 -6.022 1.00 0.00 H new ATOM 268 N SER A 307 -7.637 1.580 -3.935 1.00 0.00 N ATOM 269 CA SER A 307 -8.865 2.179 -3.430 1.00 0.00 C ATOM 270 C SER A 307 -8.798 3.702 -3.471 1.00 0.00 C ATOM 271 O SER A 307 -9.422 4.337 -4.322 1.00 0.00 O ATOM 272 CB SER A 307 -9.145 1.704 -2.002 1.00 0.00 C ATOM 273 OG SER A 307 -9.249 0.293 -1.944 1.00 0.00 O ATOM 0 H SER A 307 -6.935 1.383 -3.221 1.00 0.00 H new ATOM 0 HA SER A 307 -9.681 1.858 -4.078 1.00 0.00 H new ATOM 0 HB2 SER A 307 -8.346 2.040 -1.341 1.00 0.00 H new ATOM 0 HB3 SER A 307 -10.069 2.155 -1.640 1.00 0.00 H new ATOM 0 HG SER A 307 -9.860 0.039 -1.221 1.00 0.00 H new ATOM 279 N CYS A 308 -8.050 4.280 -2.542 1.00 0.00 N ATOM 280 CA CYS A 308 -7.914 5.734 -2.468 1.00 0.00 C ATOM 281 C CYS A 308 -6.648 6.234 -3.167 1.00 0.00 C ATOM 282 O CYS A 308 -6.381 7.436 -3.180 1.00 0.00 O ATOM 283 CB CYS A 308 -7.928 6.205 -1.011 1.00 0.00 C ATOM 284 SG CYS A 308 -6.904 5.220 0.107 1.00 0.00 S ATOM 0 H CYS A 308 -7.528 3.769 -1.830 1.00 0.00 H new ATOM 0 HA CYS A 308 -8.770 6.159 -2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 308 -7.590 7.241 -0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 308 -8.956 6.192 -0.648 1.00 0.00 H new ATOM 0 HG CYS A 308 -7.530 4.124 0.417 1.00 0.00 H new ATOM 290 N ASN A 309 -5.870 5.323 -3.747 1.00 0.00 N ATOM 291 CA ASN A 309 -4.641 5.704 -4.439 1.00 0.00 C ATOM 292 C ASN A 309 -3.598 6.221 -3.452 1.00 0.00 C ATOM 293 O ASN A 309 -2.767 7.062 -3.796 1.00 0.00 O ATOM 294 CB ASN A 309 -4.933 6.769 -5.502 1.00 0.00 C ATOM 295 CG ASN A 309 -4.840 6.220 -6.913 1.00 0.00 C ATOM 296 OD1 ASN A 309 -4.511 5.052 -7.117 1.00 0.00 O ATOM 297 ND2 ASN A 309 -5.131 7.065 -7.895 1.00 0.00 N ATOM 0 H ASN A 309 -6.067 4.322 -3.752 1.00 0.00 H new ATOM 0 HA ASN A 309 -4.241 4.816 -4.929 1.00 0.00 H new ATOM 0 HB2 ASN A 309 -5.931 7.177 -5.339 1.00 0.00 H new ATOM 0 HB3 ASN A 309 -4.229 7.594 -5.389 1.00 0.00 H new ATOM 0 HD21 ASN A 309 -5.086 6.754 -8.865 1.00 0.00 H new ATOM 0 HD22 ASN A 309 -5.399 8.025 -7.679 1.00 0.00 H new ATOM 304 N GLU A 310 -3.644 5.710 -2.226 1.00 0.00 N ATOM 305 CA GLU A 310 -2.698 6.118 -1.194 1.00 0.00 C ATOM 306 C GLU A 310 -1.396 5.341 -1.322 1.00 0.00 C ATOM 307 O GLU A 310 -1.358 4.268 -1.924 1.00 0.00 O ATOM 308 CB GLU A 310 -3.294 5.895 0.199 1.00 0.00 C ATOM 309 CG GLU A 310 -2.849 6.922 1.226 1.00 0.00 C ATOM 310 CD GLU A 310 -3.673 8.194 1.176 1.00 0.00 C ATOM 311 OE1 GLU A 310 -4.792 8.154 0.622 1.00 0.00 O ATOM 312 OE2 GLU A 310 -3.200 9.229 1.690 1.00 0.00 O ATOM 0 H GLU A 310 -4.325 5.014 -1.923 1.00 0.00 H new ATOM 0 HA GLU A 310 -2.491 7.180 -1.328 1.00 0.00 H new ATOM 0 HB2 GLU A 310 -4.381 5.915 0.126 1.00 0.00 H new ATOM 0 HB3 GLU A 310 -3.016 4.901 0.549 1.00 0.00 H new ATOM 0 HG2 GLU A 310 -2.920 6.487 2.223 1.00 0.00 H new ATOM 0 HG3 GLU A 310 -1.800 7.167 1.058 1.00 0.00 H new ATOM 319 N MET A 311 -0.331 5.883 -0.746 1.00 0.00 N ATOM 320 CA MET A 311 0.967 5.232 -0.789 1.00 0.00 C ATOM 321 C MET A 311 1.221 4.484 0.512 1.00 0.00 C ATOM 322 O MET A 311 0.906 4.981 1.593 1.00 0.00 O ATOM 323 CB MET A 311 2.074 6.263 -1.024 1.00 0.00 C ATOM 324 CG MET A 311 2.105 6.821 -2.437 1.00 0.00 C ATOM 325 SD MET A 311 2.446 5.561 -3.682 1.00 0.00 S ATOM 326 CE MET A 311 3.695 4.583 -2.852 1.00 0.00 C ATOM 0 H MET A 311 -0.343 6.771 -0.244 1.00 0.00 H new ATOM 0 HA MET A 311 0.971 4.520 -1.615 1.00 0.00 H new ATOM 0 HB2 MET A 311 1.945 7.086 -0.321 1.00 0.00 H new ATOM 0 HB3 MET A 311 3.038 5.804 -0.804 1.00 0.00 H new ATOM 0 HG2 MET A 311 1.147 7.292 -2.657 1.00 0.00 H new ATOM 0 HG3 MET A 311 2.865 7.600 -2.498 1.00 0.00 H new ATOM 0 HE1 MET A 311 4.181 3.926 -3.573 1.00 0.00 H new ATOM 0 HE2 MET A 311 4.437 5.244 -2.405 1.00 0.00 H new ATOM 0 HE3 MET A 311 3.228 3.982 -2.072 1.00 0.00 H new ATOM 336 N ASN A 312 1.779 3.287 0.405 1.00 0.00 N ATOM 337 CA ASN A 312 2.056 2.476 1.585 1.00 0.00 C ATOM 338 C ASN A 312 3.375 1.729 1.438 1.00 0.00 C ATOM 339 O ASN A 312 3.818 1.452 0.323 1.00 0.00 O ATOM 340 CB ASN A 312 0.921 1.481 1.807 1.00 0.00 C ATOM 341 CG ASN A 312 -0.419 2.165 2.002 1.00 0.00 C ATOM 342 OD1 ASN A 312 -0.759 2.582 3.109 1.00 0.00 O ATOM 343 ND2 ASN A 312 -1.186 2.283 0.924 1.00 0.00 N ATOM 0 H ASN A 312 2.048 2.857 -0.480 1.00 0.00 H new ATOM 0 HA ASN A 312 2.133 3.140 2.446 1.00 0.00 H new ATOM 0 HB2 ASN A 312 0.861 0.807 0.953 1.00 0.00 H new ATOM 0 HB3 ASN A 312 1.144 0.869 2.681 1.00 0.00 H new ATOM 0 HD21 ASN A 312 -2.098 2.734 0.994 1.00 0.00 H new ATOM 0 HD22 ASN A 312 -0.863 1.922 0.026 1.00 0.00 H new ATOM 350 N PRO A 313 4.023 1.381 2.562 1.00 0.00 N ATOM 351 CA PRO A 313 5.288 0.658 2.541 1.00 0.00 C ATOM 352 C PRO A 313 5.088 -0.833 2.324 1.00 0.00 C ATOM 353 O PRO A 313 3.960 -1.321 2.321 1.00 0.00 O ATOM 354 CB PRO A 313 5.860 0.929 3.926 1.00 0.00 C ATOM 355 CG PRO A 313 4.660 1.034 4.796 1.00 0.00 C ATOM 356 CD PRO A 313 3.576 1.654 3.944 1.00 0.00 C ATOM 0 HA PRO A 313 5.938 0.978 1.727 1.00 0.00 H new ATOM 0 HB2 PRO A 313 6.519 0.124 4.250 1.00 0.00 H new ATOM 0 HB3 PRO A 313 6.447 1.847 3.943 1.00 0.00 H new ATOM 0 HG2 PRO A 313 4.356 0.053 5.160 1.00 0.00 H new ATOM 0 HG3 PRO A 313 4.867 1.649 5.672 1.00 0.00 H new ATOM 0 HD2 PRO A 313 2.602 1.208 4.146 1.00 0.00 H new ATOM 0 HD3 PRO A 313 3.481 2.724 4.131 1.00 0.00 H new ATOM 364 N PRO A 314 6.184 -1.573 2.121 1.00 0.00 N ATOM 365 CA PRO A 314 6.146 -3.016 1.894 1.00 0.00 C ATOM 366 C PRO A 314 5.894 -3.826 3.171 1.00 0.00 C ATOM 367 O PRO A 314 5.490 -4.986 3.103 1.00 0.00 O ATOM 368 CB PRO A 314 7.533 -3.338 1.314 1.00 0.00 C ATOM 369 CG PRO A 314 8.233 -2.023 1.153 1.00 0.00 C ATOM 370 CD PRO A 314 7.559 -1.066 2.091 1.00 0.00 C ATOM 0 HA PRO A 314 5.321 -3.286 1.234 1.00 0.00 H new ATOM 0 HB2 PRO A 314 8.090 -3.997 1.980 1.00 0.00 H new ATOM 0 HB3 PRO A 314 7.445 -3.852 0.357 1.00 0.00 H new ATOM 0 HG2 PRO A 314 9.293 -2.116 1.389 1.00 0.00 H new ATOM 0 HG3 PRO A 314 8.165 -1.671 0.124 1.00 0.00 H new ATOM 0 HD2 PRO A 314 8.017 -1.075 3.080 1.00 0.00 H new ATOM 0 HD3 PRO A 314 7.606 -0.039 1.728 1.00 0.00 H new ATOM 378 N LEU A 315 6.166 -3.226 4.331 1.00 0.00 N ATOM 379 CA LEU A 315 5.998 -3.921 5.608 1.00 0.00 C ATOM 380 C LEU A 315 4.561 -4.418 5.820 1.00 0.00 C ATOM 381 O LEU A 315 4.353 -5.527 6.311 1.00 0.00 O ATOM 382 CB LEU A 315 6.469 -3.028 6.772 1.00 0.00 C ATOM 383 CG LEU A 315 5.389 -2.221 7.505 1.00 0.00 C ATOM 384 CD1 LEU A 315 5.452 -2.479 9.003 1.00 0.00 C ATOM 385 CD2 LEU A 315 5.543 -0.735 7.217 1.00 0.00 C ATOM 0 H LEU A 315 6.502 -2.266 4.413 1.00 0.00 H new ATOM 0 HA LEU A 315 6.626 -4.811 5.582 1.00 0.00 H new ATOM 0 HB2 LEU A 315 6.975 -3.660 7.502 1.00 0.00 H new ATOM 0 HB3 LEU A 315 7.211 -2.330 6.386 1.00 0.00 H new ATOM 0 HG LEU A 315 4.415 -2.545 7.139 1.00 0.00 H new ATOM 0 HD11 LEU A 315 4.679 -1.898 9.505 1.00 0.00 H new ATOM 0 HD12 LEU A 315 5.292 -3.540 9.197 1.00 0.00 H new ATOM 0 HD13 LEU A 315 6.431 -2.185 9.382 1.00 0.00 H new ATOM 0 HD21 LEU A 315 4.768 -0.180 7.746 1.00 0.00 H new ATOM 0 HD22 LEU A 315 6.524 -0.399 7.553 1.00 0.00 H new ATOM 0 HD23 LEU A 315 5.448 -0.560 6.145 1.00 0.00 H new ATOM 397 N PRO A 316 3.552 -3.610 5.456 1.00 0.00 N ATOM 398 CA PRO A 316 2.153 -3.962 5.604 1.00 0.00 C ATOM 399 C PRO A 316 1.570 -4.531 4.317 1.00 0.00 C ATOM 400 O PRO A 316 2.305 -4.891 3.399 1.00 0.00 O ATOM 401 CB PRO A 316 1.510 -2.609 5.926 1.00 0.00 C ATOM 402 CG PRO A 316 2.444 -1.568 5.372 1.00 0.00 C ATOM 403 CD PRO A 316 3.677 -2.283 4.870 1.00 0.00 C ATOM 0 HA PRO A 316 1.987 -4.732 6.358 1.00 0.00 H new ATOM 0 HB2 PRO A 316 0.522 -2.528 5.473 1.00 0.00 H new ATOM 0 HB3 PRO A 316 1.379 -2.484 7.001 1.00 0.00 H new ATOM 0 HG2 PRO A 316 1.966 -1.015 4.563 1.00 0.00 H new ATOM 0 HG3 PRO A 316 2.708 -0.842 6.141 1.00 0.00 H new ATOM 0 HD2 PRO A 316 3.704 -2.324 3.781 1.00 0.00 H new ATOM 0 HD3 PRO A 316 4.591 -1.785 5.192 1.00 0.00 H new ATOM 411 N SER A 317 0.246 -4.597 4.251 1.00 0.00 N ATOM 412 CA SER A 317 -0.426 -5.109 3.066 1.00 0.00 C ATOM 413 C SER A 317 -1.599 -4.210 2.675 1.00 0.00 C ATOM 414 O SER A 317 -1.801 -3.933 1.492 1.00 0.00 O ATOM 415 CB SER A 317 -0.895 -6.544 3.291 1.00 0.00 C ATOM 416 OG SER A 317 0.047 -7.473 2.785 1.00 0.00 O ATOM 0 H SER A 317 -0.380 -4.304 5.001 1.00 0.00 H new ATOM 0 HA SER A 317 0.289 -5.109 2.243 1.00 0.00 H new ATOM 0 HB2 SER A 317 -1.046 -6.718 4.356 1.00 0.00 H new ATOM 0 HB3 SER A 317 -1.858 -6.696 2.804 1.00 0.00 H new ATOM 0 HG SER A 317 -0.276 -8.385 2.943 1.00 0.00 H new ATOM 422 N HIS A 318 -2.358 -3.728 3.664 1.00 0.00 N ATOM 423 CA HIS A 318 -3.477 -2.837 3.370 1.00 0.00 C ATOM 424 C HIS A 318 -3.081 -1.393 3.576 1.00 0.00 C ATOM 425 O HIS A 318 -2.150 -1.077 4.317 1.00 0.00 O ATOM 426 CB HIS A 318 -4.749 -3.129 4.187 1.00 0.00 C ATOM 427 CG HIS A 318 -4.545 -3.832 5.478 1.00 0.00 C ATOM 428 ND1 HIS A 318 -5.375 -4.836 5.919 1.00 0.00 N ATOM 429 CD2 HIS A 318 -3.618 -3.664 6.429 1.00 0.00 C ATOM 430 CE1 HIS A 318 -4.961 -5.261 7.094 1.00 0.00 C ATOM 431 NE2 HIS A 318 -3.891 -4.563 7.432 1.00 0.00 N ATOM 0 H HIS A 318 -2.221 -3.936 4.653 1.00 0.00 H new ATOM 0 HA HIS A 318 -3.721 -3.024 2.324 1.00 0.00 H new ATOM 0 HB2 HIS A 318 -5.254 -2.184 4.386 1.00 0.00 H new ATOM 0 HB3 HIS A 318 -5.422 -3.727 3.573 1.00 0.00 H new ATOM 0 HD2 HIS A 318 -2.805 -2.953 6.411 1.00 0.00 H new ATOM 0 HE1 HIS A 318 -5.417 -6.045 7.681 1.00 0.00 H new ATOM 0 HE2 HIS A 318 -3.357 -4.673 8.294 1.00 0.00 H new ATOM 440 N CYS A 319 -3.806 -0.528 2.901 1.00 0.00 N ATOM 441 CA CYS A 319 -3.569 0.903 2.971 1.00 0.00 C ATOM 442 C CYS A 319 -3.775 1.412 4.396 1.00 0.00 C ATOM 443 O CYS A 319 -4.689 0.974 5.097 1.00 0.00 O ATOM 444 CB CYS A 319 -4.495 1.615 1.985 1.00 0.00 C ATOM 445 SG CYS A 319 -4.673 3.395 2.251 1.00 0.00 S ATOM 0 H CYS A 319 -4.577 -0.793 2.288 1.00 0.00 H new ATOM 0 HA CYS A 319 -2.536 1.116 2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 319 -4.121 1.450 0.975 1.00 0.00 H new ATOM 0 HB3 CYS A 319 -5.481 1.154 2.039 1.00 0.00 H new ATOM 0 HG CYS A 319 -5.366 3.912 1.280 1.00 0.00 H new ATOM 450 N ASN A 320 -2.912 2.334 4.818 1.00 0.00 N ATOM 451 CA ASN A 320 -2.979 2.901 6.164 1.00 0.00 C ATOM 452 C ASN A 320 -4.055 3.980 6.281 1.00 0.00 C ATOM 453 O ASN A 320 -3.913 4.925 7.058 1.00 0.00 O ATOM 454 CB ASN A 320 -1.620 3.482 6.558 1.00 0.00 C ATOM 455 CG ASN A 320 -0.479 2.521 6.287 1.00 0.00 C ATOM 456 OD1 ASN A 320 0.581 2.919 5.804 1.00 0.00 O ATOM 457 ND2 ASN A 320 -0.692 1.248 6.598 1.00 0.00 N ATOM 0 H ASN A 320 -2.155 2.706 4.245 1.00 0.00 H new ATOM 0 HA ASN A 320 -3.246 2.092 6.844 1.00 0.00 H new ATOM 0 HB2 ASN A 320 -1.450 4.407 6.008 1.00 0.00 H new ATOM 0 HB3 ASN A 320 -1.631 3.739 7.617 1.00 0.00 H new ATOM 0 HD21 ASN A 320 0.039 0.555 6.438 1.00 0.00 H new ATOM 0 HD22 ASN A 320 -1.587 0.963 6.997 1.00 0.00 H new ATOM 464 N ARG A 321 -5.131 3.832 5.518 1.00 0.00 N ATOM 465 CA ARG A 321 -6.232 4.785 5.548 1.00 0.00 C ATOM 466 C ARG A 321 -7.555 4.051 5.383 1.00 0.00 C ATOM 467 O ARG A 321 -8.440 4.138 6.235 1.00 0.00 O ATOM 468 CB ARG A 321 -6.071 5.828 4.441 1.00 0.00 C ATOM 469 CG ARG A 321 -4.811 6.669 4.568 1.00 0.00 C ATOM 470 CD ARG A 321 -5.013 7.839 5.518 1.00 0.00 C ATOM 471 NE ARG A 321 -4.663 9.115 4.895 1.00 0.00 N ATOM 472 CZ ARG A 321 -5.476 9.794 4.088 1.00 0.00 C ATOM 473 NH1 ARG A 321 -6.683 9.324 3.799 1.00 0.00 N ATOM 474 NH2 ARG A 321 -5.079 10.948 3.567 1.00 0.00 N ATOM 0 H ARG A 321 -5.264 3.057 4.868 1.00 0.00 H new ATOM 0 HA ARG A 321 -6.223 5.298 6.510 1.00 0.00 H new ATOM 0 HB2 ARG A 321 -6.063 5.321 3.476 1.00 0.00 H new ATOM 0 HB3 ARG A 321 -6.939 6.488 4.447 1.00 0.00 H new ATOM 0 HG2 ARG A 321 -3.991 6.046 4.926 1.00 0.00 H new ATOM 0 HG3 ARG A 321 -4.522 7.043 3.586 1.00 0.00 H new ATOM 0 HD2 ARG A 321 -6.053 7.867 5.843 1.00 0.00 H new ATOM 0 HD3 ARG A 321 -4.404 7.692 6.410 1.00 0.00 H new ATOM 0 HE ARG A 321 -3.742 9.508 5.090 1.00 0.00 H new ATOM 0 HH11 ARG A 321 -6.993 8.437 4.196 1.00 0.00 H new ATOM 0 HH12 ARG A 321 -7.300 9.850 3.180 1.00 0.00 H new ATOM 0 HH21 ARG A 321 -4.152 11.314 3.785 1.00 0.00 H new ATOM 0 HH22 ARG A 321 -5.701 11.469 2.949 1.00 0.00 H new ATOM 488 N CYS A 322 -7.676 3.324 4.280 1.00 0.00 N ATOM 489 CA CYS A 322 -8.881 2.562 3.990 1.00 0.00 C ATOM 490 C CYS A 322 -8.712 1.089 4.377 1.00 0.00 C ATOM 491 O CYS A 322 -9.693 0.350 4.467 1.00 0.00 O ATOM 492 CB CYS A 322 -9.236 2.682 2.505 1.00 0.00 C ATOM 493 SG CYS A 322 -8.183 1.707 1.403 1.00 0.00 S ATOM 0 H CYS A 322 -6.949 3.247 3.568 1.00 0.00 H new ATOM 0 HA CYS A 322 -9.695 2.975 4.586 1.00 0.00 H new ATOM 0 HB2 CYS A 322 -10.272 2.373 2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 322 -9.174 3.730 2.213 1.00 0.00 H new ATOM 0 HG CYS A 322 -7.074 2.348 1.183 1.00 0.00 H new ATOM 498 N TRP A 323 -7.466 0.666 4.595 1.00 0.00 N ATOM 499 CA TRP A 323 -7.181 -0.715 4.959 1.00 0.00 C ATOM 500 C TRP A 323 -7.447 -1.656 3.785 1.00 0.00 C ATOM 501 O TRP A 323 -7.892 -2.788 3.972 1.00 0.00 O ATOM 502 CB TRP A 323 -8.009 -1.141 6.176 1.00 0.00 C ATOM 503 CG TRP A 323 -7.189 -1.313 7.418 1.00 0.00 C ATOM 504 CD1 TRP A 323 -6.411 -0.369 8.024 1.00 0.00 C ATOM 505 CD2 TRP A 323 -7.064 -2.504 8.204 1.00 0.00 C ATOM 506 NE1 TRP A 323 -5.809 -0.901 9.141 1.00 0.00 N ATOM 507 CE2 TRP A 323 -6.196 -2.209 9.273 1.00 0.00 C ATOM 508 CE3 TRP A 323 -7.603 -3.789 8.110 1.00 0.00 C ATOM 509 CZ2 TRP A 323 -5.854 -3.154 10.237 1.00 0.00 C ATOM 510 CZ3 TRP A 323 -7.265 -4.726 9.069 1.00 0.00 C ATOM 511 CH2 TRP A 323 -6.398 -4.403 10.120 1.00 0.00 C ATOM 0 H TRP A 323 -6.641 1.262 4.525 1.00 0.00 H new ATOM 0 HA TRP A 323 -6.124 -0.778 5.219 1.00 0.00 H new ATOM 0 HB2 TRP A 323 -8.783 -0.395 6.360 1.00 0.00 H new ATOM 0 HB3 TRP A 323 -8.517 -2.079 5.951 1.00 0.00 H new ATOM 0 HD1 TRP A 323 -6.286 0.646 7.678 1.00 0.00 H new ATOM 0 HE1 TRP A 323 -5.178 -0.403 9.769 1.00 0.00 H new ATOM 0 HE3 TRP A 323 -8.272 -4.046 7.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 323 -5.184 -2.909 11.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 323 -7.676 -5.723 9.006 1.00 0.00 H new ATOM 0 HH2 TRP A 323 -6.154 -5.157 10.854 1.00 0.00 H new ATOM 522 N ALA A 324 -7.149 -1.188 2.574 1.00 0.00 N ATOM 523 CA ALA A 324 -7.337 -2.001 1.378 1.00 0.00 C ATOM 524 C ALA A 324 -6.165 -2.955 1.216 1.00 0.00 C ATOM 525 O ALA A 324 -5.168 -2.616 0.580 1.00 0.00 O ATOM 526 CB ALA A 324 -7.475 -1.119 0.145 1.00 0.00 C ATOM 0 H ALA A 324 -6.778 -0.254 2.397 1.00 0.00 H new ATOM 0 HA ALA A 324 -8.255 -2.578 1.487 1.00 0.00 H new ATOM 0 HB1 ALA A 324 -7.614 -1.745 -0.736 1.00 0.00 H new ATOM 0 HB2 ALA A 324 -8.336 -0.461 0.263 1.00 0.00 H new ATOM 0 HB3 ALA A 324 -6.573 -0.518 0.025 1.00 0.00 H new ATOM 532 N LEU A 325 -6.276 -4.133 1.824 1.00 0.00 N ATOM 533 CA LEU A 325 -5.206 -5.123 1.777 1.00 0.00 C ATOM 534 C LEU A 325 -4.759 -5.420 0.357 1.00 0.00 C ATOM 535 O LEU A 325 -5.160 -6.418 -0.240 1.00 0.00 O ATOM 536 CB LEU A 325 -5.618 -6.403 2.498 1.00 0.00 C ATOM 537 CG LEU A 325 -4.446 -7.200 3.047 1.00 0.00 C ATOM 538 CD1 LEU A 325 -3.820 -6.436 4.189 1.00 0.00 C ATOM 539 CD2 LEU A 325 -4.891 -8.583 3.492 1.00 0.00 C ATOM 0 H LEU A 325 -7.097 -4.425 2.355 1.00 0.00 H new ATOM 0 HA LEU A 325 -4.350 -4.693 2.297 1.00 0.00 H new ATOM 0 HB2 LEU A 325 -6.288 -6.147 3.319 1.00 0.00 H new ATOM 0 HB3 LEU A 325 -6.183 -7.032 1.809 1.00 0.00 H new ATOM 0 HG LEU A 325 -3.704 -7.337 2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 325 -2.978 -7.002 4.588 1.00 0.00 H new ATOM 0 HD12 LEU A 325 -3.469 -5.468 3.830 1.00 0.00 H new ATOM 0 HD13 LEU A 325 -4.560 -6.285 4.975 1.00 0.00 H new ATOM 0 HD21 LEU A 325 -4.034 -9.133 3.881 1.00 0.00 H new ATOM 0 HD22 LEU A 325 -5.646 -8.489 4.272 1.00 0.00 H new ATOM 0 HD23 LEU A 325 -5.312 -9.121 2.642 1.00 0.00 H new