USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=9 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= 0.122 K(o=-1.5,f=-5!) USER MOD Set 1.2: A 27 CYS SG : rot 67:sc= 0.703 USER MOD Set 1.3: A 28 CYS SG : rot -104:sc= -0.105 USER MOD Set 1.4: A 30 GLN : amide:sc= -2.44! C(o=-1.5!,f=-2.7!) USER MOD Set 1.5: A 38 CYS SG : rot -78:sc= 0.025 USER MOD Set 1.6: A 39 THR OG1 : rot 96:sc= 0.219 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -54:sc= 0.0171 USER MOD Single : A 24 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.36) USER MOD Single : A 29 GLN : amide:sc= -0.0634 K(o=-0.063,f=-2.1!) 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 -1.198 1.258 -1.895 1.00 0.00 N ATOM 188 CA TYR A 15 -0.384 2.418 -2.236 1.00 0.00 C ATOM 189 C TYR A 15 -0.789 2.989 -3.591 1.00 0.00 C ATOM 190 O TYR A 15 -1.580 2.388 -4.320 1.00 0.00 O ATOM 191 CB TYR A 15 1.098 2.041 -2.251 1.00 0.00 C ATOM 192 CG TYR A 15 1.506 1.235 -3.462 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.787 1.855 -4.673 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.610 -0.150 -3.396 1.00 0.00 C ATOM 195 CE1 TYR A 15 2.158 1.122 -5.783 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.982 -0.891 -4.501 1.00 0.00 C ATOM 197 CZ TYR A 15 2.256 -0.251 -5.692 1.00 0.00 C ATOM 198 OH TYR A 15 2.626 -0.985 -6.794 1.00 0.00 O ATOM 0 HA TYR A 15 -0.550 3.182 -1.476 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.696 2.951 -2.213 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.328 1.471 -1.351 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.714 2.930 -4.748 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.396 -0.655 -2.465 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.370 1.621 -6.717 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.058 -1.966 -4.433 1.00 0.00 H new ATOM 0 HH TYR A 15 2.648 -1.937 -6.561 1.00 0.00 H new ATOM 208 N HIS A 16 -0.239 4.152 -3.925 1.00 0.00 N ATOM 209 CA HIS A 16 -0.541 4.804 -5.194 1.00 0.00 C ATOM 210 C HIS A 16 0.573 4.562 -6.208 1.00 0.00 C ATOM 211 O HIS A 16 1.725 4.927 -5.976 1.00 0.00 O ATOM 212 CB HIS A 16 -0.741 6.305 -4.985 1.00 0.00 C ATOM 213 CG HIS A 16 -2.093 6.662 -4.450 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.251 6.544 -5.191 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.470 7.134 -3.240 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.281 6.930 -4.459 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.834 7.292 -3.270 1.00 0.00 N ATOM 0 H HIS A 16 0.418 4.662 -3.335 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.463 4.374 -5.585 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.021 6.672 -4.297 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.588 6.819 -5.934 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.819 7.347 -2.405 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.313 6.947 -4.778 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.408 7.633 -2.499 1.00 0.00 H new ATOM 225 N SER A 17 0.221 3.946 -7.331 1.00 0.00 N ATOM 226 CA SER A 17 1.193 3.653 -8.378 1.00 0.00 C ATOM 227 C SER A 17 1.405 4.865 -9.279 1.00 0.00 C ATOM 228 O SER A 17 1.505 4.738 -10.499 1.00 0.00 O ATOM 229 CB SER A 17 0.728 2.458 -9.214 1.00 0.00 C ATOM 230 OG SER A 17 1.815 1.860 -9.897 1.00 0.00 O ATOM 0 H SER A 17 -0.729 3.640 -7.540 1.00 0.00 H new ATOM 0 HA SER A 17 2.141 3.408 -7.900 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.251 1.721 -8.567 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.023 2.784 -9.934 1.00 0.00 H new ATOM 0 HG SER A 17 2.283 2.540 -10.426 1.00 0.00 H new ATOM 236 N GLY A 18 1.472 6.044 -8.668 1.00 0.00 N ATOM 237 CA GLY A 18 1.671 7.265 -9.428 1.00 0.00 C ATOM 238 C GLY A 18 2.068 8.436 -8.552 1.00 0.00 C ATOM 239 O GLY A 18 2.383 8.260 -7.374 1.00 0.00 O ATOM 0 H GLY A 18 1.392 6.176 -7.660 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.443 7.100 -10.179 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.753 7.510 -9.962 1.00 0.00 H new ATOM 243 N PHE A 19 2.056 9.634 -9.127 1.00 0.00 N ATOM 244 CA PHE A 19 2.419 10.839 -8.391 1.00 0.00 C ATOM 245 C PHE A 19 1.257 11.826 -8.357 1.00 0.00 C ATOM 246 O PHE A 19 0.278 11.676 -9.087 1.00 0.00 O ATOM 247 CB PHE A 19 3.645 11.498 -9.025 1.00 0.00 C ATOM 248 CG PHE A 19 4.910 10.706 -8.850 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.397 10.424 -7.583 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.612 10.244 -9.951 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.560 9.696 -7.420 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.777 9.515 -9.794 1.00 0.00 C ATOM 253 CZ PHE A 19 7.250 9.240 -8.527 1.00 0.00 C ATOM 0 H PHE A 19 1.799 9.796 -10.101 1.00 0.00 H new ATOM 0 HA PHE A 19 2.658 10.552 -7.367 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.460 11.642 -10.090 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.782 12.487 -8.589 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.862 10.777 -6.714 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.245 10.456 -10.945 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.930 9.483 -6.428 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.315 9.162 -10.661 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.158 8.669 -8.401 1.00 0.00 H new ATOM 263 N PHE A 20 1.373 12.838 -7.503 1.00 0.00 N ATOM 264 CA PHE A 20 0.333 13.851 -7.370 1.00 0.00 C ATOM 265 C PHE A 20 0.850 15.221 -7.797 1.00 0.00 C ATOM 266 O PHE A 20 1.378 15.980 -6.983 1.00 0.00 O ATOM 267 CB PHE A 20 -0.171 13.910 -5.927 1.00 0.00 C ATOM 268 CG PHE A 20 -1.382 14.780 -5.749 1.00 0.00 C ATOM 269 CD1 PHE A 20 -2.608 14.399 -6.271 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.295 15.980 -5.061 1.00 0.00 C ATOM 271 CE1 PHE A 20 -3.724 15.198 -6.110 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.409 16.782 -4.896 1.00 0.00 C ATOM 273 CZ PHE A 20 -3.624 16.391 -5.422 1.00 0.00 C ATOM 0 H PHE A 20 2.178 12.978 -6.892 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.494 13.574 -8.024 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.407 12.900 -5.592 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.629 14.280 -5.286 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.692 13.467 -6.810 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.347 16.292 -4.649 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.674 14.890 -6.522 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.329 17.714 -4.356 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.495 17.017 -5.296 1.00 0.00 H new ATOM 283 N VAL A 21 0.696 15.533 -9.080 1.00 0.00 N ATOM 284 CA VAL A 21 1.147 16.811 -9.616 1.00 0.00 C ATOM 285 C VAL A 21 -0.015 17.596 -10.216 1.00 0.00 C ATOM 286 O VAL A 21 -0.942 17.016 -10.782 1.00 0.00 O ATOM 287 CB VAL A 21 2.232 16.618 -10.693 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.480 15.996 -10.086 1.00 0.00 C ATOM 289 CG2 VAL A 21 1.701 15.765 -11.835 1.00 0.00 C ATOM 0 H VAL A 21 0.262 14.917 -9.768 1.00 0.00 H new ATOM 0 HA VAL A 21 1.569 17.372 -8.782 1.00 0.00 H new ATOM 0 HB VAL A 21 2.501 17.595 -11.095 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.236 15.867 -10.861 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.869 16.649 -9.305 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.231 15.026 -9.657 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.480 15.638 -12.587 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.404 14.789 -11.452 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.838 16.256 -12.285 1.00 0.00 H new ATOM 299 N ASP A 22 0.043 18.917 -10.089 1.00 0.00 N ATOM 300 CA ASP A 22 -1.003 19.783 -10.621 1.00 0.00 C ATOM 301 C ASP A 22 -2.312 19.582 -9.863 1.00 0.00 C ATOM 302 O ASP A 22 -3.395 19.777 -10.411 1.00 0.00 O ATOM 303 CB ASP A 22 -1.215 19.508 -12.110 1.00 0.00 C ATOM 304 CG ASP A 22 -1.833 20.687 -12.835 1.00 0.00 C ATOM 305 OD1 ASP A 22 -1.379 21.827 -12.606 1.00 0.00 O ATOM 306 OD2 ASP A 22 -2.771 20.470 -13.631 1.00 0.00 O ATOM 0 H ASP A 22 0.803 19.412 -9.622 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.684 20.817 -10.493 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.258 19.263 -12.571 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.858 18.636 -12.227 1.00 0.00 H new ATOM 311 N GLY A 23 -2.202 19.188 -8.597 1.00 0.00 N ATOM 312 CA GLY A 23 -3.384 18.966 -7.785 1.00 0.00 C ATOM 313 C GLY A 23 -4.196 17.775 -8.255 1.00 0.00 C ATOM 314 O GLY A 23 -5.424 17.779 -8.171 1.00 0.00 O ATOM 0 H GLY A 23 -1.316 19.019 -8.120 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.085 18.811 -6.748 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.009 19.859 -7.807 1.00 0.00 H new ATOM 318 N LYS A 24 -3.509 16.753 -8.755 1.00 0.00 N ATOM 319 CA LYS A 24 -4.174 15.550 -9.242 1.00 0.00 C ATOM 320 C LYS A 24 -3.199 14.379 -9.308 1.00 0.00 C ATOM 321 O LYS A 24 -1.989 14.572 -9.435 1.00 0.00 O ATOM 322 CB LYS A 24 -4.779 15.801 -10.625 1.00 0.00 C ATOM 323 CG LYS A 24 -6.151 16.451 -10.579 1.00 0.00 C ATOM 324 CD LYS A 24 -6.931 16.199 -11.858 1.00 0.00 C ATOM 325 CE LYS A 24 -6.467 17.112 -12.984 1.00 0.00 C ATOM 326 NZ LYS A 24 -5.351 16.509 -13.763 1.00 0.00 N ATOM 0 H LYS A 24 -2.492 16.734 -8.834 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.972 15.298 -8.543 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.104 16.437 -11.198 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.853 14.853 -11.158 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.710 16.062 -9.728 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.041 17.524 -10.424 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.811 15.158 -12.159 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.994 16.357 -11.674 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.304 17.321 -13.651 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.145 18.067 -12.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.371 16.873 -14.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.444 16.758 -13.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.457 15.475 -13.778 1.00 0.00 H new ATOM 340 N PHE A 25 -3.732 13.165 -9.221 1.00 0.00 N ATOM 341 CA PHE A 25 -2.908 11.963 -9.272 1.00 0.00 C ATOM 342 C PHE A 25 -2.733 11.483 -10.710 1.00 0.00 C ATOM 343 O PHE A 25 -3.537 11.804 -11.586 1.00 0.00 O ATOM 344 CB PHE A 25 -3.536 10.853 -8.426 1.00 0.00 C ATOM 345 CG PHE A 25 -3.080 10.858 -6.995 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.779 10.508 -6.668 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.950 11.213 -5.977 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.355 10.512 -5.353 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.531 11.219 -4.659 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.232 10.867 -4.347 1.00 0.00 C ATOM 0 H PHE A 25 -4.731 12.987 -9.115 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.926 12.209 -8.868 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.621 10.956 -8.453 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.296 9.888 -8.872 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.089 10.229 -7.450 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.967 11.488 -6.215 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.339 10.238 -5.112 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.219 11.499 -3.874 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.903 10.869 -3.318 1.00 0.00 H new ATOM 360 N LEU A 26 -1.675 10.716 -10.945 1.00 0.00 N ATOM 361 CA LEU A 26 -1.392 10.192 -12.277 1.00 0.00 C ATOM 362 C LEU A 26 -1.686 8.696 -12.348 1.00 0.00 C ATOM 363 O LEU A 26 -1.514 8.068 -13.393 1.00 0.00 O ATOM 364 CB LEU A 26 0.068 10.454 -12.650 1.00 0.00 C ATOM 365 CG LEU A 26 0.405 11.884 -13.076 1.00 0.00 C ATOM 366 CD1 LEU A 26 -0.264 12.218 -14.400 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.016 12.874 -11.999 1.00 0.00 C ATOM 0 H LEU A 26 -0.999 10.443 -10.232 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.040 10.705 -12.987 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.693 10.194 -11.796 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.341 9.780 -13.462 1.00 0.00 H new ATOM 0 HG LEU A 26 1.484 11.959 -13.209 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.013 13.239 -14.687 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.086 11.529 -15.168 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.345 12.126 -14.295 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.231 13.886 -12.319 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.091 12.798 -11.835 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.510 12.648 -11.071 1.00 0.00 H new ATOM 379 N CYS A 27 -2.129 8.132 -11.230 1.00 0.00 N ATOM 380 CA CYS A 27 -2.449 6.711 -11.165 1.00 0.00 C ATOM 381 C CYS A 27 -3.959 6.491 -11.187 1.00 0.00 C ATOM 382 O CYS A 27 -4.469 5.701 -11.982 1.00 0.00 O ATOM 383 CB CYS A 27 -1.852 6.091 -9.899 1.00 0.00 C ATOM 384 SG CYS A 27 -2.083 7.095 -8.397 1.00 0.00 S ATOM 0 H CYS A 27 -2.275 8.637 -10.356 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.016 6.226 -12.040 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.302 5.111 -9.740 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.785 5.930 -10.055 1.00 0.00 H new ATOM 0 HG CYS A 27 -3.347 7.146 -8.100 1.00 0.00 H new ATOM 389 N CYS A 28 -4.667 7.196 -10.312 1.00 0.00 N ATOM 390 CA CYS A 28 -6.118 7.078 -10.231 1.00 0.00 C ATOM 391 C CYS A 28 -6.790 8.409 -10.556 1.00 0.00 C ATOM 392 O CYS A 28 -7.964 8.613 -10.249 1.00 0.00 O ATOM 393 CB CYS A 28 -6.536 6.612 -8.835 1.00 0.00 C ATOM 394 SG CYS A 28 -5.579 7.366 -7.481 1.00 0.00 S ATOM 0 H CYS A 28 -4.260 7.855 -9.649 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.439 6.339 -10.965 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.592 6.839 -8.689 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.432 5.528 -8.779 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.730 6.499 -7.014 1.00 0.00 H new ATOM 399 N GLN A 29 -6.037 9.309 -11.180 1.00 0.00 N ATOM 400 CA GLN A 29 -6.559 10.620 -11.547 1.00 0.00 C ATOM 401 C GLN A 29 -7.455 11.176 -10.445 1.00 0.00 C ATOM 402 O GLN A 29 -8.396 11.922 -10.715 1.00 0.00 O ATOM 403 CB GLN A 29 -7.341 10.532 -12.859 1.00 0.00 C ATOM 404 CG GLN A 29 -6.553 9.899 -13.995 1.00 0.00 C ATOM 405 CD GLN A 29 -5.136 10.431 -14.089 1.00 0.00 C ATOM 406 OE1 GLN A 29 -4.170 9.688 -13.920 1.00 0.00 O ATOM 407 NE2 GLN A 29 -5.006 11.724 -14.360 1.00 0.00 N ATOM 0 H GLN A 29 -5.063 9.154 -11.442 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.714 11.296 -11.680 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.250 9.954 -12.692 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.650 11.534 -13.156 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.523 8.819 -13.854 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.069 10.083 -14.937 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.835 12.303 -14.493 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.077 12.138 -14.436 1.00 0.00 H new ATOM 416 N GLN A 30 -7.154 10.809 -9.203 1.00 0.00 N ATOM 417 CA GLN A 30 -7.933 11.272 -8.061 1.00 0.00 C ATOM 418 C GLN A 30 -7.576 12.712 -7.706 1.00 0.00 C ATOM 419 O GLN A 30 -6.411 13.034 -7.475 1.00 0.00 O ATOM 420 CB GLN A 30 -7.695 10.363 -6.854 1.00 0.00 C ATOM 421 CG GLN A 30 -8.638 9.172 -6.795 1.00 0.00 C ATOM 422 CD GLN A 30 -8.920 8.720 -5.375 1.00 0.00 C ATOM 423 OE1 GLN A 30 -9.751 9.304 -4.679 1.00 0.00 O ATOM 424 NE2 GLN A 30 -8.227 7.675 -4.937 1.00 0.00 N ATOM 0 H GLN A 30 -6.377 10.193 -8.963 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.988 11.235 -8.333 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.667 10.001 -6.879 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.805 10.949 -5.941 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.577 9.433 -7.282 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.207 8.344 -7.357 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.548 7.221 -5.548 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.374 7.326 -3.990 1.00 0.00 H new ATOM 433 N SER A 31 -8.587 13.574 -7.665 1.00 0.00 N ATOM 434 CA SER A 31 -8.379 14.981 -7.343 1.00 0.00 C ATOM 435 C SER A 31 -7.770 15.136 -5.953 1.00 0.00 C ATOM 436 O SER A 31 -6.920 15.997 -5.727 1.00 0.00 O ATOM 437 CB SER A 31 -9.703 15.744 -7.420 1.00 0.00 C ATOM 438 OG SER A 31 -9.564 17.057 -6.906 1.00 0.00 O ATOM 0 H SER A 31 -9.558 13.323 -7.851 1.00 0.00 H new ATOM 0 HA SER A 31 -7.685 15.397 -8.073 1.00 0.00 H new ATOM 0 HB2 SER A 31 -10.041 15.789 -8.455 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.468 15.209 -6.858 1.00 0.00 H new ATOM 0 HG SER A 31 -10.423 17.525 -6.967 1.00 0.00 H new ATOM 444 N CYS A 32 -8.211 14.294 -5.024 1.00 0.00 N ATOM 445 CA CYS A 32 -7.713 14.335 -3.655 1.00 0.00 C ATOM 446 C CYS A 32 -6.217 14.033 -3.611 1.00 0.00 C ATOM 447 O CYS A 32 -5.752 13.056 -4.199 1.00 0.00 O ATOM 448 CB CYS A 32 -8.472 13.334 -2.782 1.00 0.00 C ATOM 449 SG CYS A 32 -8.586 13.813 -1.029 1.00 0.00 S ATOM 0 H CYS A 32 -8.913 13.574 -5.195 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.875 15.341 -3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.479 13.211 -3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.982 12.363 -2.851 1.00 0.00 H new ATOM 0 HG CYS A 32 -9.247 12.906 -0.373 1.00 0.00 H new ATOM 454 N LYS A 33 -5.468 14.878 -2.911 1.00 0.00 N ATOM 455 CA LYS A 33 -4.026 14.702 -2.788 1.00 0.00 C ATOM 456 C LYS A 33 -3.697 13.497 -1.913 1.00 0.00 C ATOM 457 O LYS A 33 -2.787 12.727 -2.217 1.00 0.00 O ATOM 458 CB LYS A 33 -3.386 15.962 -2.200 1.00 0.00 C ATOM 459 CG LYS A 33 -3.753 16.210 -0.748 1.00 0.00 C ATOM 460 CD LYS A 33 -3.146 17.504 -0.232 1.00 0.00 C ATOM 461 CE LYS A 33 -1.698 17.311 0.191 1.00 0.00 C ATOM 462 NZ LYS A 33 -1.122 18.551 0.780 1.00 0.00 N ATOM 0 H LYS A 33 -5.836 15.692 -2.420 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.621 14.527 -3.785 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.302 15.881 -2.283 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.688 16.824 -2.795 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.838 16.251 -0.648 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.408 15.376 -0.137 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.201 18.268 -1.008 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.728 17.868 0.615 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.637 16.501 0.918 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.105 17.009 -0.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.134 18.378 1.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.157 19.317 0.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.672 18.825 1.619 1.00 0.00 H new ATOM 476 N ALA A 34 -4.445 13.339 -0.826 1.00 0.00 N ATOM 477 CA ALA A 34 -4.234 12.226 0.091 1.00 0.00 C ATOM 478 C ALA A 34 -5.353 11.196 -0.030 1.00 0.00 C ATOM 479 O ALA A 34 -5.776 10.606 0.963 1.00 0.00 O ATOM 480 CB ALA A 34 -4.133 12.732 1.522 1.00 0.00 C ATOM 0 H ALA A 34 -5.202 13.968 -0.559 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.296 11.739 -0.177 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.976 11.890 2.196 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.295 13.424 1.605 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.056 13.245 1.792 1.00 0.00 H new ATOM 486 N ALA A 35 -5.829 10.987 -1.254 1.00 0.00 N ATOM 487 CA ALA A 35 -6.897 10.028 -1.504 1.00 0.00 C ATOM 488 C ALA A 35 -6.474 8.618 -1.107 1.00 0.00 C ATOM 489 O ALA A 35 -5.295 8.335 -0.891 1.00 0.00 O ATOM 490 CB ALA A 35 -7.307 10.065 -2.968 1.00 0.00 C ATOM 0 H ALA A 35 -5.491 11.469 -2.087 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.753 10.308 -0.891 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.106 9.344 -3.141 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.660 11.065 -3.222 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.450 9.813 -3.592 1.00 0.00 H new ATOM 496 N PRO A 36 -7.456 7.711 -1.006 1.00 0.00 N ATOM 497 CA PRO A 36 -7.209 6.314 -0.635 1.00 0.00 C ATOM 498 C PRO A 36 -6.476 5.544 -1.727 1.00 0.00 C ATOM 499 O PRO A 36 -6.858 5.590 -2.896 1.00 0.00 O ATOM 500 CB PRO A 36 -8.616 5.746 -0.433 1.00 0.00 C ATOM 501 CG PRO A 36 -9.495 6.604 -1.276 1.00 0.00 C ATOM 502 CD PRO A 36 -8.884 7.977 -1.249 1.00 0.00 C ATOM 0 HA PRO A 36 -6.571 6.234 0.245 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.669 4.702 -0.741 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.912 5.785 0.615 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.551 6.222 -2.295 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.513 6.622 -0.886 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.040 8.505 -2.190 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.317 8.594 -0.462 1.00 0.00 H new ATOM 510 N GLY A 37 -5.420 4.835 -1.340 1.00 0.00 N ATOM 511 CA GLY A 37 -4.650 4.064 -2.299 1.00 0.00 C ATOM 512 C GLY A 37 -5.530 3.342 -3.300 1.00 0.00 C ATOM 513 O GLY A 37 -6.394 2.552 -2.922 1.00 0.00 O ATOM 0 H GLY A 37 -5.084 4.781 -0.379 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.968 4.728 -2.831 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.037 3.336 -1.767 1.00 0.00 H new ATOM 517 N CYS A 38 -5.309 3.613 -4.582 1.00 0.00 N ATOM 518 CA CYS A 38 -6.089 2.987 -5.642 1.00 0.00 C ATOM 519 C CYS A 38 -5.659 1.537 -5.849 1.00 0.00 C ATOM 520 O CYS A 38 -6.483 0.665 -6.126 1.00 0.00 O ATOM 521 CB CYS A 38 -5.933 3.767 -6.949 1.00 0.00 C ATOM 522 SG CYS A 38 -4.211 3.927 -7.518 1.00 0.00 S ATOM 0 H CYS A 38 -4.595 4.263 -4.912 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.137 2.999 -5.343 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.517 3.273 -7.726 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.355 4.763 -6.818 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.613 4.858 -6.835 1.00 0.00 H new ATOM 527 N THR A 39 -4.361 1.285 -5.711 1.00 0.00 N ATOM 528 CA THR A 39 -3.820 -0.057 -5.882 1.00 0.00 C ATOM 529 C THR A 39 -4.212 -0.961 -4.719 1.00 0.00 C ATOM 530 O THR A 39 -3.502 -1.043 -3.717 1.00 0.00 O ATOM 531 CB THR A 39 -2.284 -0.033 -6.003 1.00 0.00 C ATOM 532 OG1 THR A 39 -1.879 1.008 -6.898 1.00 0.00 O ATOM 533 CG2 THR A 39 -1.759 -1.370 -6.503 1.00 0.00 C ATOM 0 H THR A 39 -3.665 1.994 -5.481 1.00 0.00 H new ATOM 0 HA THR A 39 -4.244 -0.452 -6.805 1.00 0.00 H new ATOM 0 HB THR A 39 -1.867 0.156 -5.014 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.645 1.809 -6.384 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.673 -1.328 -6.580 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.043 -2.157 -5.804 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.184 -1.584 -7.483 1.00 0.00 H new