USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 168 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 16 HIS : no HD1:sc= 0.283 K(o=1.2,f=-4.1!) USER MOD Set 1.2: A 27 CYS SG : rot 57:sc= 0.21 USER MOD Set 1.3: A 28 CYS SG : rot -106:sc= 0.308 USER MOD Set 1.4: A 38 CYS SG : rot -75:sc= 0.368 USER MOD Set 1.5: A 39 THR OG1 : rot -160:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -2.12! C(o=-2.1!,f=-3.3!) USER MOD Single : A 30 GLN : amide:sc= -0.0296 X(o=-0.03,f=-0.29) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -1.207 1.085 -2.230 1.00 0.00 N ATOM 188 CA TYR A 15 -0.356 2.246 -2.462 1.00 0.00 C ATOM 189 C TYR A 15 -0.711 2.927 -3.780 1.00 0.00 C ATOM 190 O TYR A 15 -1.497 2.405 -4.570 1.00 0.00 O ATOM 191 CB TYR A 15 1.116 1.833 -2.469 1.00 0.00 C ATOM 192 CG TYR A 15 1.567 1.224 -3.777 1.00 0.00 C ATOM 193 CD1 TYR A 15 0.950 0.089 -4.288 1.00 0.00 C ATOM 194 CD2 TYR A 15 2.612 1.783 -4.503 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.359 -0.471 -5.483 1.00 0.00 C ATOM 196 CE2 TYR A 15 3.028 1.231 -5.699 1.00 0.00 C ATOM 197 CZ TYR A 15 2.399 0.103 -6.185 1.00 0.00 C ATOM 198 OH TYR A 15 2.808 -0.451 -7.376 1.00 0.00 O ATOM 0 HA TYR A 15 -0.523 2.955 -1.651 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.731 2.707 -2.253 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.288 1.116 -1.666 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.136 -0.364 -3.741 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.108 2.665 -4.125 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.867 -1.353 -5.866 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.841 1.680 -6.251 1.00 0.00 H new ATOM 0 HH TYR A 15 3.550 0.074 -7.743 1.00 0.00 H new ATOM 208 N HIS A 16 -0.126 4.098 -4.010 1.00 0.00 N ATOM 209 CA HIS A 16 -0.378 4.853 -5.233 1.00 0.00 C ATOM 210 C HIS A 16 0.695 4.566 -6.279 1.00 0.00 C ATOM 211 O HIS A 16 1.861 4.918 -6.099 1.00 0.00 O ATOM 212 CB HIS A 16 -0.427 6.351 -4.932 1.00 0.00 C ATOM 213 CG HIS A 16 -1.773 6.827 -4.478 1.00 0.00 C ATOM 214 ND1 HIS A 16 -2.905 6.741 -5.262 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.164 7.395 -3.315 1.00 0.00 C ATOM 216 CE1 HIS A 16 -3.934 7.237 -4.599 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.512 7.640 -3.414 1.00 0.00 N ATOM 0 H HIS A 16 0.526 4.545 -3.366 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.342 4.539 -5.632 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.310 6.583 -4.163 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.138 6.903 -5.827 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.534 7.615 -2.466 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.948 7.302 -4.964 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.092 8.064 -2.690 1.00 0.00 H new ATOM 225 N SER A 17 0.294 3.926 -7.372 1.00 0.00 N ATOM 226 CA SER A 17 1.221 3.588 -8.445 1.00 0.00 C ATOM 227 C SER A 17 1.444 4.783 -9.366 1.00 0.00 C ATOM 228 O SER A 17 1.497 4.639 -10.588 1.00 0.00 O ATOM 229 CB SER A 17 0.693 2.400 -9.250 1.00 0.00 C ATOM 230 OG SER A 17 -0.506 2.736 -9.927 1.00 0.00 O ATOM 0 H SER A 17 -0.668 3.631 -7.538 1.00 0.00 H new ATOM 0 HA SER A 17 2.175 3.315 -7.994 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.445 2.083 -9.972 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.514 1.556 -8.584 1.00 0.00 H new ATOM 0 HG SER A 17 -0.823 1.961 -10.436 1.00 0.00 H new ATOM 236 N GLY A 18 1.574 5.966 -8.772 1.00 0.00 N ATOM 237 CA GLY A 18 1.789 7.169 -9.553 1.00 0.00 C ATOM 238 C GLY A 18 2.293 8.324 -8.712 1.00 0.00 C ATOM 239 O GLY A 18 2.560 8.164 -7.521 1.00 0.00 O ATOM 0 H GLY A 18 1.534 6.112 -7.763 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.507 6.960 -10.346 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.855 7.456 -10.037 1.00 0.00 H new ATOM 243 N PHE A 19 2.426 9.493 -9.331 1.00 0.00 N ATOM 244 CA PHE A 19 2.904 10.680 -8.632 1.00 0.00 C ATOM 245 C PHE A 19 1.855 11.788 -8.661 1.00 0.00 C ATOM 246 O PHE A 19 0.965 11.792 -9.511 1.00 0.00 O ATOM 247 CB PHE A 19 4.207 11.177 -9.260 1.00 0.00 C ATOM 248 CG PHE A 19 5.271 10.121 -9.351 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.968 9.723 -8.222 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.574 9.527 -10.565 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.947 8.751 -8.304 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.552 8.555 -10.653 1.00 0.00 C ATOM 253 CZ PHE A 19 7.239 8.166 -9.520 1.00 0.00 C ATOM 0 H PHE A 19 2.209 9.643 -10.316 1.00 0.00 H new ATOM 0 HA PHE A 19 3.091 10.409 -7.593 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.997 11.557 -10.260 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.587 12.014 -8.674 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.744 10.177 -7.268 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.039 9.827 -11.454 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.484 8.449 -7.417 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.779 8.100 -11.606 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.003 7.406 -9.585 1.00 0.00 H new ATOM 263 N PHE A 20 1.969 12.726 -7.727 1.00 0.00 N ATOM 264 CA PHE A 20 1.030 13.839 -7.644 1.00 0.00 C ATOM 265 C PHE A 20 1.564 15.057 -8.392 1.00 0.00 C ATOM 266 O PHE A 20 2.437 15.771 -7.898 1.00 0.00 O ATOM 267 CB PHE A 20 0.764 14.201 -6.181 1.00 0.00 C ATOM 268 CG PHE A 20 -0.233 15.312 -6.010 1.00 0.00 C ATOM 269 CD1 PHE A 20 -1.593 15.050 -6.040 1.00 0.00 C ATOM 270 CD2 PHE A 20 0.190 16.618 -5.822 1.00 0.00 C ATOM 271 CE1 PHE A 20 -2.513 16.069 -5.883 1.00 0.00 C ATOM 272 CE2 PHE A 20 -0.726 17.641 -5.664 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.079 17.367 -5.695 1.00 0.00 C ATOM 0 H PHE A 20 2.702 12.738 -7.017 1.00 0.00 H new ATOM 0 HA PHE A 20 0.095 13.529 -8.110 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.404 13.316 -5.656 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.703 14.491 -5.710 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.938 14.037 -6.188 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.247 16.839 -5.799 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.570 15.851 -5.907 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.383 18.655 -5.516 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.796 18.165 -5.573 1.00 0.00 H new ATOM 283 N VAL A 21 1.032 15.289 -9.589 1.00 0.00 N ATOM 284 CA VAL A 21 1.454 16.420 -10.406 1.00 0.00 C ATOM 285 C VAL A 21 0.251 17.184 -10.949 1.00 0.00 C ATOM 286 O VAL A 21 -0.730 16.584 -11.391 1.00 0.00 O ATOM 287 CB VAL A 21 2.334 15.964 -11.585 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.832 17.163 -12.376 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.499 15.123 -11.086 1.00 0.00 C ATOM 0 H VAL A 21 0.309 14.709 -10.013 1.00 0.00 H new ATOM 0 HA VAL A 21 2.037 17.077 -9.761 1.00 0.00 H new ATOM 0 HB VAL A 21 1.729 15.347 -12.250 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.452 16.820 -13.205 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.981 17.721 -12.766 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.421 17.809 -11.725 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.110 14.809 -11.932 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.106 15.713 -10.399 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.117 14.243 -10.568 1.00 0.00 H new ATOM 299 N ASP A 22 0.334 18.509 -10.915 1.00 0.00 N ATOM 300 CA ASP A 22 -0.747 19.356 -11.405 1.00 0.00 C ATOM 301 C ASP A 22 -1.923 19.353 -10.435 1.00 0.00 C ATOM 302 O ASP A 22 -3.082 19.334 -10.846 1.00 0.00 O ATOM 303 CB ASP A 22 -1.208 18.883 -12.785 1.00 0.00 C ATOM 304 CG ASP A 22 -1.815 20.002 -13.608 1.00 0.00 C ATOM 305 OD1 ASP A 22 -1.421 21.170 -13.403 1.00 0.00 O ATOM 306 OD2 ASP A 22 -2.683 19.712 -14.457 1.00 0.00 O ATOM 0 H ASP A 22 1.139 19.020 -10.553 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.368 20.375 -11.485 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.360 18.460 -13.323 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.941 18.085 -12.666 1.00 0.00 H new ATOM 311 N GLY A 23 -1.616 19.370 -9.140 1.00 0.00 N ATOM 312 CA GLY A 23 -2.659 19.368 -8.131 1.00 0.00 C ATOM 313 C GLY A 23 -3.552 18.147 -8.223 1.00 0.00 C ATOM 314 O GLY A 23 -4.745 18.218 -7.931 1.00 0.00 O ATOM 0 H GLY A 23 -0.664 19.385 -8.773 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.203 19.407 -7.142 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.266 20.267 -8.238 1.00 0.00 H new ATOM 318 N LYS A 24 -2.974 17.022 -8.629 1.00 0.00 N ATOM 319 CA LYS A 24 -3.724 15.779 -8.760 1.00 0.00 C ATOM 320 C LYS A 24 -2.789 14.603 -9.020 1.00 0.00 C ATOM 321 O LYS A 24 -1.595 14.788 -9.258 1.00 0.00 O ATOM 322 CB LYS A 24 -4.745 15.891 -9.894 1.00 0.00 C ATOM 323 CG LYS A 24 -4.120 15.876 -11.278 1.00 0.00 C ATOM 324 CD LYS A 24 -5.171 16.024 -12.366 1.00 0.00 C ATOM 325 CE LYS A 24 -4.560 16.520 -13.667 1.00 0.00 C ATOM 326 NZ LYS A 24 -5.576 16.630 -14.751 1.00 0.00 N ATOM 0 H LYS A 24 -1.987 16.946 -8.873 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.250 15.602 -7.822 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.454 15.067 -9.816 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.313 16.813 -9.771 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.394 16.685 -11.359 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.575 14.943 -11.422 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.659 15.064 -12.535 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.942 16.720 -12.036 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.097 17.493 -13.503 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.768 15.839 -13.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.120 16.971 -15.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.000 15.696 -14.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.319 17.299 -14.464 1.00 0.00 H new ATOM 340 N PHE A 25 -3.337 13.394 -8.973 1.00 0.00 N ATOM 341 CA PHE A 25 -2.551 12.187 -9.205 1.00 0.00 C ATOM 342 C PHE A 25 -2.549 11.815 -10.684 1.00 0.00 C ATOM 343 O PHE A 25 -3.250 12.427 -11.491 1.00 0.00 O ATOM 344 CB PHE A 25 -3.104 11.026 -8.375 1.00 0.00 C ATOM 345 CG PHE A 25 -2.899 11.194 -6.897 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.703 10.825 -6.304 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.904 11.720 -6.100 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.510 10.979 -4.944 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.717 11.876 -4.740 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.519 11.504 -4.161 1.00 0.00 C ATOM 0 H PHE A 25 -4.323 13.223 -8.776 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.524 12.387 -8.898 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.170 10.922 -8.576 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.627 10.100 -8.697 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.911 10.412 -6.912 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.843 12.011 -6.547 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.572 10.689 -4.495 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.507 12.289 -4.130 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.372 11.624 -3.098 1.00 0.00 H new ATOM 360 N LEU A 26 -1.756 10.808 -11.034 1.00 0.00 N ATOM 361 CA LEU A 26 -1.660 10.353 -12.416 1.00 0.00 C ATOM 362 C LEU A 26 -2.019 8.875 -12.529 1.00 0.00 C ATOM 363 O LEU A 26 -2.454 8.408 -13.583 1.00 0.00 O ATOM 364 CB LEU A 26 -0.248 10.589 -12.956 1.00 0.00 C ATOM 365 CG LEU A 26 0.326 11.989 -12.740 1.00 0.00 C ATOM 366 CD1 LEU A 26 1.761 12.061 -13.240 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.536 13.033 -13.436 1.00 0.00 C ATOM 0 H LEU A 26 -1.170 10.291 -10.379 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.370 10.927 -13.011 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.423 9.867 -12.491 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.250 10.379 -14.026 1.00 0.00 H new ATOM 0 HG LEU A 26 0.324 12.200 -11.671 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.153 13.065 -13.078 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.372 11.341 -12.696 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.787 11.829 -14.305 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.112 14.024 -13.271 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.567 12.825 -14.505 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.547 12.999 -13.030 1.00 0.00 H new ATOM 379 N CYS A 27 -1.836 8.141 -11.436 1.00 0.00 N ATOM 380 CA CYS A 27 -2.141 6.716 -11.410 1.00 0.00 C ATOM 381 C CYS A 27 -3.646 6.485 -11.320 1.00 0.00 C ATOM 382 O CYS A 27 -4.194 5.617 -12.001 1.00 0.00 O ATOM 383 CB CYS A 27 -1.438 6.044 -10.229 1.00 0.00 C ATOM 384 SG CYS A 27 -1.514 6.997 -8.679 1.00 0.00 S ATOM 0 H CYS A 27 -1.477 8.511 -10.556 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.778 6.274 -12.338 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.886 5.064 -10.063 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.393 5.877 -10.489 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.756 7.230 -8.374 1.00 0.00 H new ATOM 389 N CYS A 28 -4.310 7.265 -10.473 1.00 0.00 N ATOM 390 CA CYS A 28 -5.751 7.146 -10.292 1.00 0.00 C ATOM 391 C CYS A 28 -6.466 8.406 -10.773 1.00 0.00 C ATOM 392 O CYS A 28 -7.656 8.374 -11.086 1.00 0.00 O ATOM 393 CB CYS A 28 -6.083 6.889 -8.820 1.00 0.00 C ATOM 394 SG CYS A 28 -4.983 7.749 -7.650 1.00 0.00 S ATOM 0 H CYS A 28 -3.872 7.987 -9.901 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.098 6.302 -10.888 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.111 7.199 -8.631 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.033 5.817 -8.629 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.172 6.891 -7.106 1.00 0.00 H new ATOM 399 N GLN A 29 -5.730 9.511 -10.830 1.00 0.00 N ATOM 400 CA GLN A 29 -6.294 10.782 -11.273 1.00 0.00 C ATOM 401 C GLN A 29 -7.495 11.172 -10.416 1.00 0.00 C ATOM 402 O GLN A 29 -8.527 11.596 -10.936 1.00 0.00 O ATOM 403 CB GLN A 29 -6.707 10.696 -12.743 1.00 0.00 C ATOM 404 CG GLN A 29 -5.550 10.401 -13.683 1.00 0.00 C ATOM 405 CD GLN A 29 -4.869 11.661 -14.182 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.409 12.761 -14.063 1.00 0.00 O ATOM 407 NE2 GLN A 29 -3.677 11.506 -14.745 1.00 0.00 N ATOM 0 H GLN A 29 -4.743 9.553 -10.576 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.528 11.549 -11.163 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.462 9.918 -12.855 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.172 11.637 -13.037 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.819 9.776 -13.169 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.916 9.828 -14.535 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.267 10.575 -14.823 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.171 12.318 -15.100 1.00 0.00 H new ATOM 416 N GLN A 30 -7.353 11.025 -9.103 1.00 0.00 N ATOM 417 CA GLN A 30 -8.427 11.361 -8.176 1.00 0.00 C ATOM 418 C GLN A 30 -8.433 12.855 -7.871 1.00 0.00 C ATOM 419 O GLN A 30 -7.589 13.603 -8.362 1.00 0.00 O ATOM 420 CB GLN A 30 -8.278 10.564 -6.879 1.00 0.00 C ATOM 421 CG GLN A 30 -8.822 9.147 -6.970 1.00 0.00 C ATOM 422 CD GLN A 30 -9.244 8.597 -5.622 1.00 0.00 C ATOM 423 OE1 GLN A 30 -9.966 9.251 -4.869 1.00 0.00 O ATOM 424 NE2 GLN A 30 -8.795 7.387 -5.309 1.00 0.00 N ATOM 0 H GLN A 30 -6.505 10.675 -8.657 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.375 11.100 -8.647 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.223 10.523 -6.607 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.794 11.092 -6.077 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.676 9.132 -7.648 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.061 8.497 -7.402 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.199 6.879 -5.963 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.046 6.965 -4.415 1.00 0.00 H new ATOM 433 N SER A 31 -9.393 13.283 -7.056 1.00 0.00 N ATOM 434 CA SER A 31 -9.513 14.689 -6.688 1.00 0.00 C ATOM 435 C SER A 31 -8.880 14.949 -5.325 1.00 0.00 C ATOM 436 O SER A 31 -8.034 15.832 -5.179 1.00 0.00 O ATOM 437 CB SER A 31 -10.984 15.109 -6.669 1.00 0.00 C ATOM 438 OG SER A 31 -11.110 16.519 -6.604 1.00 0.00 O ATOM 0 H SER A 31 -10.098 12.676 -6.638 1.00 0.00 H new ATOM 0 HA SER A 31 -8.983 15.281 -7.434 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.483 14.737 -7.563 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.484 14.656 -5.813 1.00 0.00 H new ATOM 0 HG SER A 31 -12.059 16.763 -6.595 1.00 0.00 H new ATOM 444 N CYS A 32 -9.296 14.174 -4.328 1.00 0.00 N ATOM 445 CA CYS A 32 -8.772 14.320 -2.976 1.00 0.00 C ATOM 446 C CYS A 32 -7.259 14.124 -2.955 1.00 0.00 C ATOM 447 O CYS A 32 -6.731 13.210 -3.589 1.00 0.00 O ATOM 448 CB CYS A 32 -9.441 13.314 -2.037 1.00 0.00 C ATOM 449 SG CYS A 32 -11.157 13.736 -1.596 1.00 0.00 S ATOM 0 H CYS A 32 -9.995 13.438 -4.432 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.994 15.331 -2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.429 12.331 -2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.851 13.237 -1.124 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.637 12.826 -0.802 1.00 0.00 H new ATOM 454 N LYS A 33 -6.566 14.989 -2.222 1.00 0.00 N ATOM 455 CA LYS A 33 -5.114 14.912 -2.115 1.00 0.00 C ATOM 456 C LYS A 33 -4.693 13.701 -1.290 1.00 0.00 C ATOM 457 O LYS A 33 -3.831 12.926 -1.704 1.00 0.00 O ATOM 458 CB LYS A 33 -4.560 16.191 -1.484 1.00 0.00 C ATOM 459 CG LYS A 33 -4.612 17.397 -2.407 1.00 0.00 C ATOM 460 CD LYS A 33 -3.776 18.546 -1.870 1.00 0.00 C ATOM 461 CE LYS A 33 -2.310 18.391 -2.245 1.00 0.00 C ATOM 462 NZ LYS A 33 -1.410 19.002 -1.230 1.00 0.00 N ATOM 0 H LYS A 33 -6.987 15.752 -1.693 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.706 14.804 -3.120 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.124 16.413 -0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.527 16.019 -1.182 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.252 17.115 -3.396 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.646 17.722 -2.525 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.156 19.489 -2.264 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.872 18.592 -0.785 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.072 17.332 -2.351 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.132 18.856 -3.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.420 18.875 -1.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.619 20.017 -1.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.561 18.541 -0.310 1.00 0.00 H new ATOM 476 N ALA A 34 -5.306 13.545 -0.122 1.00 0.00 N ATOM 477 CA ALA A 34 -4.997 12.426 0.760 1.00 0.00 C ATOM 478 C ALA A 34 -5.803 11.188 0.381 1.00 0.00 C ATOM 479 O ALA A 34 -6.280 10.457 1.248 1.00 0.00 O ATOM 480 CB ALA A 34 -5.261 12.807 2.210 1.00 0.00 C ATOM 0 H ALA A 34 -6.020 14.179 0.236 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.940 12.188 0.645 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.026 11.962 2.857 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.636 13.657 2.482 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.311 13.075 2.330 1.00 0.00 H new ATOM 486 N ALA A 35 -5.951 10.960 -0.920 1.00 0.00 N ATOM 487 CA ALA A 35 -6.698 9.810 -1.414 1.00 0.00 C ATOM 488 C ALA A 35 -5.995 8.504 -1.057 1.00 0.00 C ATOM 489 O ALA A 35 -4.769 8.435 -0.966 1.00 0.00 O ATOM 490 CB ALA A 35 -6.890 9.913 -2.919 1.00 0.00 C ATOM 0 H ALA A 35 -5.563 11.557 -1.651 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.676 9.809 -0.933 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.449 9.048 -3.275 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.442 10.823 -3.154 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.917 9.942 -3.409 1.00 0.00 H new ATOM 496 N PRO A 36 -6.787 7.443 -0.847 1.00 0.00 N ATOM 497 CA PRO A 36 -6.263 6.119 -0.496 1.00 0.00 C ATOM 498 C PRO A 36 -5.525 5.463 -1.658 1.00 0.00 C ATOM 499 O PRO A 36 -5.727 5.821 -2.817 1.00 0.00 O ATOM 500 CB PRO A 36 -7.521 5.322 -0.142 1.00 0.00 C ATOM 501 CG PRO A 36 -8.619 5.994 -0.892 1.00 0.00 C ATOM 502 CD PRO A 36 -8.258 7.452 -0.938 1.00 0.00 C ATOM 0 HA PRO A 36 -5.533 6.169 0.312 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.423 4.277 -0.436 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.709 5.335 0.932 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.713 5.583 -1.897 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.578 5.845 -0.396 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.601 7.922 -1.860 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.708 8.004 -0.113 1.00 0.00 H new ATOM 510 N GLY A 37 -4.668 4.498 -1.337 1.00 0.00 N ATOM 511 CA GLY A 37 -3.913 3.806 -2.365 1.00 0.00 C ATOM 512 C GLY A 37 -4.806 3.143 -3.395 1.00 0.00 C ATOM 513 O GLY A 37 -5.238 2.005 -3.212 1.00 0.00 O ATOM 0 H GLY A 37 -4.483 4.184 -0.384 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.252 4.514 -2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.279 3.052 -1.899 1.00 0.00 H new ATOM 517 N CYS A 38 -5.087 3.857 -4.480 1.00 0.00 N ATOM 518 CA CYS A 38 -5.937 3.333 -5.542 1.00 0.00 C ATOM 519 C CYS A 38 -5.638 1.859 -5.802 1.00 0.00 C ATOM 520 O CYS A 38 -6.549 1.039 -5.909 1.00 0.00 O ATOM 521 CB CYS A 38 -5.738 4.139 -6.827 1.00 0.00 C ATOM 522 SG CYS A 38 -3.999 4.300 -7.342 1.00 0.00 S ATOM 0 H CYS A 38 -4.738 4.801 -4.647 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.975 3.424 -5.220 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.301 3.666 -7.631 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.158 5.135 -6.687 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.396 5.157 -6.573 1.00 0.00 H new ATOM 527 N THR A 39 -4.354 1.531 -5.900 1.00 0.00 N ATOM 528 CA THR A 39 -3.933 0.157 -6.147 1.00 0.00 C ATOM 529 C THR A 39 -4.134 -0.710 -4.911 1.00 0.00 C ATOM 530 O THR A 39 -3.195 -0.956 -4.153 1.00 0.00 O ATOM 531 CB THR A 39 -2.454 0.090 -6.573 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.234 0.925 -7.716 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.048 -1.339 -6.897 1.00 0.00 C ATOM 0 H THR A 39 -3.587 2.198 -5.812 1.00 0.00 H new ATOM 0 HA THR A 39 -4.554 -0.223 -6.958 1.00 0.00 H new ATOM 0 HB THR A 39 -1.844 0.445 -5.742 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.410 0.649 -8.169 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.000 -1.361 -7.195 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.188 -1.966 -6.016 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.665 -1.717 -7.712 1.00 0.00 H new