USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 225 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 Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 122:sc= 0.0989 USER MOD Single : A 26 SER OG : rot 66:sc= 1.23 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.446 X(o=-0.45,f=-0.083) USER MOD Single : A 33 LYS NZ :NH3+ -150:sc= -0.805 (180deg=-1.69!) USER MOD Single : A 35 ASN : amide:sc= -1.98 K(o=-2,f=-2.6!) USER MOD Single : A 38 TYR OH : rot 50:sc= 1.09 USER MOD Single : A 39 ASN : amide:sc= 0.623 K(o=0.62,f=-7.6!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -148:sc= 0.517 (180deg=-0.761) USER MOD Single : A 47 GLN : amide:sc= -0.428 K(o=-0.43,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 30.911 26.128 30.909 1.00 0.00 N ATOM 40 CA CYS A 4 30.563 24.750 30.614 1.00 0.00 C ATOM 41 C CYS A 4 30.238 24.471 29.151 1.00 0.00 C ATOM 42 O CYS A 4 29.193 24.836 28.617 1.00 0.00 O ATOM 43 CB CYS A 4 29.429 24.283 31.476 1.00 0.00 C ATOM 44 SG CYS A 4 29.105 22.507 31.203 1.00 0.00 S ATOM 0 HA CYS A 4 31.468 24.186 30.839 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.667 24.458 32.525 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.532 24.861 31.252 1.00 0.00 H new ATOM 49 N ARG A 5 31.182 23.762 28.559 1.00 0.00 N ATOM 50 CA ARG A 5 31.286 23.229 27.218 1.00 0.00 C ATOM 51 C ARG A 5 30.117 22.377 26.751 1.00 0.00 C ATOM 52 O ARG A 5 29.167 22.075 27.469 1.00 0.00 O ATOM 53 CB ARG A 5 32.579 22.435 27.132 1.00 0.00 C ATOM 54 CG ARG A 5 32.804 21.406 28.201 1.00 0.00 C ATOM 55 CD ARG A 5 34.099 20.665 27.906 1.00 0.00 C ATOM 56 NE ARG A 5 35.293 21.499 27.957 1.00 0.00 N ATOM 57 CZ ARG A 5 36.232 21.579 28.872 1.00 0.00 C ATOM 58 NH1 ARG A 5 36.206 20.920 30.000 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.202 22.381 28.590 1.00 0.00 N ATOM 0 H ARG A 5 32.015 23.513 29.092 1.00 0.00 H new ATOM 0 HA ARG A 5 31.274 24.085 26.543 1.00 0.00 H new ATOM 0 HB2 ARG A 5 32.608 21.934 26.164 1.00 0.00 H new ATOM 0 HB3 ARG A 5 33.413 23.137 27.153 1.00 0.00 H new ATOM 0 HG2 ARG A 5 32.858 21.884 29.179 1.00 0.00 H new ATOM 0 HG3 ARG A 5 31.968 20.707 28.233 1.00 0.00 H new ATOM 0 HD2 ARG A 5 34.209 19.850 28.622 1.00 0.00 H new ATOM 0 HD3 ARG A 5 34.028 20.213 26.917 1.00 0.00 H new ATOM 0 HE ARG A 5 35.419 22.118 27.156 1.00 0.00 H new ATOM 0 HH11 ARG A 5 35.424 20.300 30.210 1.00 0.00 H new ATOM 0 HH12 ARG A 5 36.968 21.026 30.670 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.199 22.895 27.709 1.00 0.00 H new ATOM 0 HH22 ARG A 5 37.972 22.501 29.248 1.00 0.00 H new ATOM 73 N CYS A 6 30.223 22.039 25.478 1.00 0.00 N ATOM 74 CA CYS A 6 29.292 21.182 24.786 1.00 0.00 C ATOM 75 C CYS A 6 29.925 19.773 24.788 1.00 0.00 C ATOM 76 O CYS A 6 30.953 19.534 25.427 1.00 0.00 O ATOM 77 CB CYS A 6 29.042 21.722 23.375 1.00 0.00 C ATOM 78 SG CYS A 6 28.779 23.471 23.062 1.00 0.00 S ATOM 0 H CYS A 6 30.985 22.366 24.884 1.00 0.00 H new ATOM 0 HA CYS A 6 28.315 21.144 25.268 1.00 0.00 H new ATOM 0 HB2 CYS A 6 29.893 21.417 22.766 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.169 21.198 22.987 1.00 0.00 H new ATOM 218 N LEU A 18 35.828 27.417 27.275 1.00 0.00 N ATOM 219 CA LEU A 18 34.427 27.141 27.486 1.00 0.00 C ATOM 220 C LEU A 18 33.478 28.205 26.918 1.00 0.00 C ATOM 221 O LEU A 18 33.033 29.081 27.655 1.00 0.00 O ATOM 222 CB LEU A 18 34.290 26.903 28.996 1.00 0.00 C ATOM 223 CG LEU A 18 34.982 25.574 29.330 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.664 25.687 30.655 1.00 0.00 C ATOM 225 CD2 LEU A 18 33.921 24.515 29.316 1.00 0.00 C ATOM 0 HA LEU A 18 34.110 26.263 26.923 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.746 27.721 29.554 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.239 26.868 29.283 1.00 0.00 H new ATOM 0 HG LEU A 18 35.754 25.316 28.605 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.156 24.744 30.893 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.407 26.483 30.615 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.927 25.916 31.425 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.368 23.549 29.549 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.161 24.752 30.060 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.462 24.473 28.328 1.00 0.00 H new ATOM 237 N SER A 19 33.181 28.138 25.614 1.00 0.00 N ATOM 238 CA SER A 19 32.237 29.056 24.947 1.00 0.00 C ATOM 239 C SER A 19 30.801 28.787 25.427 1.00 0.00 C ATOM 240 O SER A 19 29.927 29.651 25.351 1.00 0.00 O ATOM 241 CB SER A 19 32.296 28.896 23.425 1.00 0.00 C ATOM 242 OG SER A 19 32.056 27.548 23.064 1.00 0.00 O ATOM 0 H SER A 19 33.588 27.445 24.986 1.00 0.00 H new ATOM 0 HA SER A 19 32.526 30.074 25.207 1.00 0.00 H new ATOM 0 HB2 SER A 19 31.555 29.543 22.955 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.273 29.210 23.057 1.00 0.00 H new ATOM 0 HG SER A 19 32.095 27.459 22.089 1.00 0.00 H new ATOM 248 N GLY A 20 30.560 27.571 25.922 1.00 0.00 N ATOM 249 CA GLY A 20 29.292 27.139 26.480 1.00 0.00 C ATOM 250 C GLY A 20 29.217 27.598 27.936 1.00 0.00 C ATOM 251 O GLY A 20 30.216 27.943 28.575 1.00 0.00 O ATOM 0 H GLY A 20 31.272 26.840 25.943 1.00 0.00 H new ATOM 0 HA2 GLY A 20 28.465 27.559 25.908 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.203 26.054 26.420 1.00 0.00 H new ATOM 255 N THR A 21 28.025 27.603 28.505 1.00 0.00 N ATOM 256 CA THR A 21 27.789 28.066 29.862 1.00 0.00 C ATOM 257 C THR A 21 26.707 27.236 30.524 1.00 0.00 C ATOM 258 O THR A 21 25.748 26.823 29.866 1.00 0.00 O ATOM 259 CB THR A 21 27.336 29.536 29.801 1.00 0.00 C ATOM 260 OG1 THR A 21 28.319 30.328 29.163 1.00 0.00 O ATOM 261 CG2 THR A 21 27.097 30.222 31.133 1.00 0.00 C ATOM 0 H THR A 21 27.181 27.281 28.031 1.00 0.00 H new ATOM 0 HA THR A 21 28.706 27.970 30.444 1.00 0.00 H new ATOM 0 HB THR A 21 26.387 29.471 29.269 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.926 30.772 28.383 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.782 31.251 30.961 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.318 29.691 31.681 1.00 0.00 H new ATOM 0 HG23 THR A 21 28.018 30.217 31.715 1.00 0.00 H new ATOM 269 N VAL A 22 26.873 26.957 31.818 1.00 0.00 N ATOM 270 CA VAL A 22 25.917 26.246 32.618 1.00 0.00 C ATOM 271 C VAL A 22 25.114 27.257 33.405 1.00 0.00 C ATOM 272 O VAL A 22 25.587 28.277 33.919 1.00 0.00 O ATOM 273 CB VAL A 22 26.448 25.084 33.420 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.632 25.354 34.258 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.334 24.467 34.256 1.00 0.00 C ATOM 0 H VAL A 22 27.705 27.234 32.338 1.00 0.00 H new ATOM 0 HA VAL A 22 25.252 25.708 31.942 1.00 0.00 H new ATOM 0 HB VAL A 22 26.808 24.381 32.669 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.920 24.444 34.785 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.457 25.684 33.627 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.395 26.134 34.982 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.731 23.630 34.830 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.933 25.217 34.938 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.540 24.113 33.599 1.00 0.00 H new ATOM 285 N TRP A 23 23.851 26.904 33.405 1.00 0.00 N ATOM 286 CA TRP A 23 22.683 27.536 33.958 1.00 0.00 C ATOM 287 C TRP A 23 22.040 26.416 34.711 1.00 0.00 C ATOM 288 O TRP A 23 21.701 25.357 34.172 1.00 0.00 O ATOM 289 CB TRP A 23 21.756 28.051 32.854 1.00 0.00 C ATOM 290 CG TRP A 23 22.443 28.577 31.643 1.00 0.00 C ATOM 291 CD1 TRP A 23 22.819 27.830 30.580 1.00 0.00 C ATOM 292 CD2 TRP A 23 22.922 29.924 31.396 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.495 28.632 29.686 1.00 0.00 N ATOM 294 CE2 TRP A 23 23.550 29.931 30.126 1.00 0.00 C ATOM 295 CE3 TRP A 23 22.906 31.136 32.114 1.00 0.00 C ATOM 296 CZ2 TRP A 23 24.091 31.090 29.583 1.00 0.00 C ATOM 297 CZ3 TRP A 23 23.390 32.330 31.542 1.00 0.00 C ATOM 298 CH2 TRP A 23 23.963 32.307 30.259 1.00 0.00 C ATOM 0 H TRP A 23 23.585 26.033 32.946 1.00 0.00 H new ATOM 0 HA TRP A 23 22.912 28.406 34.573 1.00 0.00 H new ATOM 0 HB2 TRP A 23 21.092 27.241 32.552 1.00 0.00 H new ATOM 0 HB3 TRP A 23 21.128 28.840 33.268 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.622 26.776 30.452 1.00 0.00 H new ATOM 0 HE1 TRP A 23 23.902 28.303 28.811 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.516 31.151 33.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 24.611 31.051 28.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 23.321 33.259 32.088 1.00 0.00 H new ATOM 0 HH2 TRP A 23 24.302 33.223 29.798 1.00 0.00 H new ATOM 309 N VAL A 24 22.031 26.597 36.013 1.00 0.00 N ATOM 310 CA VAL A 24 21.493 25.558 36.850 1.00 0.00 C ATOM 311 C VAL A 24 19.995 25.643 36.841 1.00 0.00 C ATOM 312 O VAL A 24 19.416 26.679 36.511 1.00 0.00 O ATOM 313 CB VAL A 24 22.143 25.499 38.206 1.00 0.00 C ATOM 314 CG1 VAL A 24 23.655 25.753 37.984 1.00 0.00 C ATOM 315 CG2 VAL A 24 21.350 26.314 39.229 1.00 0.00 C ATOM 0 H VAL A 24 22.378 27.424 36.499 1.00 0.00 H new ATOM 0 HA VAL A 24 21.747 24.582 36.437 1.00 0.00 H new ATOM 0 HB VAL A 24 22.109 24.529 38.701 1.00 0.00 H new ATOM 0 HG11 VAL A 24 24.174 25.720 38.942 1.00 0.00 H new ATOM 0 HG12 VAL A 24 24.060 24.985 37.325 1.00 0.00 H new ATOM 0 HG13 VAL A 24 23.796 26.733 37.528 1.00 0.00 H new ATOM 0 HG21 VAL A 24 21.841 26.255 40.200 1.00 0.00 H new ATOM 0 HG22 VAL A 24 21.304 27.355 38.908 1.00 0.00 H new ATOM 0 HG23 VAL A 24 20.339 25.914 39.308 1.00 0.00 H new ATOM 325 N GLY A 25 19.365 24.545 37.228 1.00 0.00 N ATOM 326 CA GLY A 25 17.922 24.515 37.191 1.00 0.00 C ATOM 327 C GLY A 25 17.520 24.253 35.708 1.00 0.00 C ATOM 328 O GLY A 25 17.006 23.185 35.363 1.00 0.00 O ATOM 0 H GLY A 25 19.816 23.692 37.560 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.534 23.731 37.842 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.506 25.458 37.544 1.00 0.00 H new ATOM 332 N SER A 26 17.795 25.213 34.805 1.00 0.00 N ATOM 333 CA SER A 26 17.571 25.165 33.350 1.00 0.00 C ATOM 334 C SER A 26 18.246 26.312 32.568 1.00 0.00 C ATOM 335 O SER A 26 18.676 27.301 33.155 1.00 0.00 O ATOM 336 CB SER A 26 16.090 25.052 32.978 1.00 0.00 C ATOM 337 OG SER A 26 15.980 24.327 31.764 1.00 0.00 O ATOM 0 H SER A 26 18.207 26.101 35.093 1.00 0.00 H new ATOM 0 HA SER A 26 18.066 24.245 33.038 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.539 24.547 33.771 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.652 26.044 32.867 1.00 0.00 H new ATOM 0 HG SER A 26 16.278 23.404 31.906 1.00 0.00 H new ATOM 343 N CYS A 27 18.350 26.149 31.244 1.00 0.00 N ATOM 344 CA CYS A 27 18.981 27.032 30.249 1.00 0.00 C ATOM 345 C CYS A 27 18.409 28.452 30.134 1.00 0.00 C ATOM 346 O CYS A 27 17.237 28.725 30.392 1.00 0.00 O ATOM 347 CB CYS A 27 18.813 26.326 28.890 1.00 0.00 C ATOM 348 SG CYS A 27 19.922 26.780 27.534 1.00 0.00 S ATOM 0 H CYS A 27 17.959 25.319 30.798 1.00 0.00 H new ATOM 0 HA CYS A 27 20.012 27.183 30.568 1.00 0.00 H new ATOM 0 HB2 CYS A 27 18.918 25.254 29.059 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.791 26.497 28.553 1.00 0.00 H new ATOM 353 N ALA A 28 19.283 29.345 29.672 1.00 0.00 N ATOM 354 CA ALA A 28 19.026 30.749 29.399 1.00 0.00 C ATOM 355 C ALA A 28 18.071 30.872 28.188 1.00 0.00 C ATOM 356 O ALA A 28 18.300 30.253 27.149 1.00 0.00 O ATOM 357 CB ALA A 28 20.403 31.376 29.163 1.00 0.00 C ATOM 0 H ALA A 28 20.248 29.086 29.467 1.00 0.00 H new ATOM 0 HA ALA A 28 18.526 31.269 30.216 1.00 0.00 H new ATOM 0 HB1 ALA A 28 20.287 32.439 28.950 1.00 0.00 H new ATOM 0 HB2 ALA A 28 21.018 31.249 30.054 1.00 0.00 H new ATOM 0 HB3 ALA A 28 20.885 30.887 28.317 1.00 0.00 H new ATOM 363 N SER A 29 17.060 31.740 28.297 1.00 0.00 N ATOM 364 CA SER A 29 15.969 32.022 27.331 1.00 0.00 C ATOM 365 C SER A 29 16.287 32.049 25.827 1.00 0.00 C ATOM 366 O SER A 29 15.411 31.743 25.023 1.00 0.00 O ATOM 367 CB SER A 29 15.326 33.371 27.666 1.00 0.00 C ATOM 368 OG SER A 29 14.710 33.342 28.941 1.00 0.00 O ATOM 0 H SER A 29 16.967 32.318 29.132 1.00 0.00 H new ATOM 0 HA SER A 29 15.327 31.151 27.465 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.084 34.154 27.643 1.00 0.00 H new ATOM 0 HB3 SER A 29 14.585 33.622 26.907 1.00 0.00 H new ATOM 0 HG SER A 29 14.309 34.216 29.131 1.00 0.00 H new ATOM 374 N GLY A 30 17.504 32.436 25.438 1.00 0.00 N ATOM 375 CA GLY A 30 17.935 32.562 24.038 1.00 0.00 C ATOM 376 C GLY A 30 18.952 31.525 23.560 1.00 0.00 C ATOM 377 O GLY A 30 19.511 31.678 22.476 1.00 0.00 O ATOM 0 H GLY A 30 18.239 32.677 26.103 1.00 0.00 H new ATOM 0 HA2 GLY A 30 17.054 32.501 23.399 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.363 33.555 23.897 1.00 0.00 H new ATOM 381 N TRP A 31 19.286 30.539 24.388 1.00 0.00 N ATOM 382 CA TRP A 31 20.285 29.511 24.082 1.00 0.00 C ATOM 383 C TRP A 31 19.631 28.147 23.790 1.00 0.00 C ATOM 384 O TRP A 31 18.414 27.991 23.859 1.00 0.00 O ATOM 385 CB TRP A 31 21.274 29.363 25.243 1.00 0.00 C ATOM 386 CG TRP A 31 22.033 30.557 25.749 1.00 0.00 C ATOM 387 CD1 TRP A 31 21.585 31.814 25.971 1.00 0.00 C ATOM 388 CD2 TRP A 31 23.444 30.601 26.094 1.00 0.00 C ATOM 389 NE1 TRP A 31 22.630 32.624 26.360 1.00 0.00 N ATOM 390 CE2 TRP A 31 23.820 31.940 26.369 1.00 0.00 C ATOM 391 CE3 TRP A 31 24.461 29.639 26.134 1.00 0.00 C ATOM 392 CZ2 TRP A 31 25.155 32.310 26.576 1.00 0.00 C ATOM 393 CZ3 TRP A 31 25.786 29.971 26.458 1.00 0.00 C ATOM 394 CH2 TRP A 31 26.144 31.310 26.652 1.00 0.00 C ATOM 0 H TRP A 31 18.863 30.427 25.310 1.00 0.00 H new ATOM 0 HA TRP A 31 20.816 29.834 23.187 1.00 0.00 H new ATOM 0 HB2 TRP A 31 20.721 28.950 26.087 1.00 0.00 H new ATOM 0 HB3 TRP A 31 22.009 28.615 24.947 1.00 0.00 H new ATOM 0 HD1 TRP A 31 20.560 32.135 25.860 1.00 0.00 H new ATOM 0 HE1 TRP A 31 22.531 33.608 26.610 1.00 0.00 H new ATOM 0 HE3 TRP A 31 24.219 28.611 25.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 25.423 33.351 26.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 26.529 29.193 26.558 1.00 0.00 H new ATOM 0 HH2 TRP A 31 27.171 31.574 26.858 1.00 0.00 H new ATOM 405 N HIS A 32 20.442 27.136 23.443 1.00 0.00 N ATOM 406 CA HIS A 32 19.924 25.774 23.193 1.00 0.00 C ATOM 407 C HIS A 32 20.953 24.726 23.609 1.00 0.00 C ATOM 408 O HIS A 32 22.136 25.053 23.799 1.00 0.00 O ATOM 409 CB HIS A 32 19.547 25.514 21.716 1.00 0.00 C ATOM 410 CG HIS A 32 18.746 26.578 21.016 1.00 0.00 C ATOM 411 ND1 HIS A 32 17.438 26.483 20.583 1.00 0.00 N ATOM 412 CD2 HIS A 32 19.245 27.774 20.587 1.00 0.00 C ATOM 413 CE1 HIS A 32 17.154 27.623 19.925 1.00 0.00 C ATOM 414 NE2 HIS A 32 18.227 28.430 19.901 1.00 0.00 N ATOM 0 H HIS A 32 21.451 27.230 23.329 1.00 0.00 H new ATOM 0 HA HIS A 32 19.016 25.697 23.791 1.00 0.00 H new ATOM 0 HB2 HIS A 32 20.468 25.359 21.154 1.00 0.00 H new ATOM 0 HB3 HIS A 32 18.985 24.581 21.669 1.00 0.00 H new ATOM 0 HD2 HIS A 32 20.247 28.144 20.750 1.00 0.00 H new ATOM 0 HE1 HIS A 32 16.198 27.855 19.479 1.00 0.00 H new ATOM 0 HE2 HIS A 32 18.285 29.349 19.463 1.00 0.00 H new ATOM 422 N LYS A 33 20.515 23.468 23.683 1.00 0.00 N ATOM 423 CA LYS A 33 21.367 22.323 24.007 1.00 0.00 C ATOM 424 C LYS A 33 22.393 22.068 22.933 1.00 0.00 C ATOM 425 O LYS A 33 22.076 21.762 21.792 1.00 0.00 O ATOM 426 CB LYS A 33 20.578 21.018 24.229 1.00 0.00 C ATOM 427 CG LYS A 33 20.593 20.732 25.728 1.00 0.00 C ATOM 428 CD LYS A 33 19.674 21.770 26.361 1.00 0.00 C ATOM 429 CE LYS A 33 19.768 21.483 27.826 1.00 0.00 C ATOM 430 NZ LYS A 33 20.826 22.288 28.453 1.00 0.00 N ATOM 0 H LYS A 33 19.542 23.212 23.517 1.00 0.00 H new ATOM 0 HA LYS A 33 21.856 22.599 24.941 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.555 21.120 23.867 1.00 0.00 H new ATOM 0 HB3 LYS A 33 21.031 20.195 23.676 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.242 19.721 25.936 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.603 20.808 26.130 1.00 0.00 H new ATOM 0 HD2 LYS A 33 19.998 22.785 26.131 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.651 21.672 25.999 1.00 0.00 H new ATOM 0 HE2 LYS A 33 18.812 21.696 28.304 1.00 0.00 H new ATOM 0 HE3 LYS A 33 19.972 20.424 27.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 21.223 21.769 29.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 21.577 22.475 27.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.427 23.190 28.782 1.00 0.00 H new ATOM 444 N CYS A 34 23.640 22.262 23.317 1.00 0.00 N ATOM 445 CA CYS A 34 24.770 22.000 22.448 1.00 0.00 C ATOM 446 C CYS A 34 25.162 20.508 22.594 1.00 0.00 C ATOM 447 O CYS A 34 26.139 20.063 21.993 1.00 0.00 O ATOM 448 CB CYS A 34 25.891 22.919 22.908 1.00 0.00 C ATOM 449 SG CYS A 34 27.245 23.194 21.742 1.00 0.00 S ATOM 0 H CYS A 34 23.898 22.606 24.242 1.00 0.00 H new ATOM 0 HA CYS A 34 24.548 22.188 21.397 1.00 0.00 H new ATOM 0 HB2 CYS A 34 25.456 23.887 23.159 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.311 22.510 23.827 1.00 0.00 H new ATOM 454 N ASN A 35 24.418 19.727 23.405 1.00 0.00 N ATOM 455 CA ASN A 35 24.726 18.326 23.669 1.00 0.00 C ATOM 456 C ASN A 35 23.514 17.531 24.189 1.00 0.00 C ATOM 457 O ASN A 35 22.479 18.113 24.502 1.00 0.00 O ATOM 458 CB ASN A 35 25.884 18.320 24.683 1.00 0.00 C ATOM 459 CG ASN A 35 25.588 19.062 25.976 1.00 0.00 C ATOM 460 OD1 ASN A 35 25.046 20.159 26.028 1.00 0.00 O ATOM 461 ND2 ASN A 35 25.938 18.461 27.072 1.00 0.00 N ATOM 0 H ASN A 35 23.586 20.062 23.892 1.00 0.00 H new ATOM 0 HA ASN A 35 25.006 17.825 22.742 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.138 17.287 24.921 1.00 0.00 H new ATOM 0 HB3 ASN A 35 26.763 18.765 24.216 1.00 0.00 H new ATOM 0 HD21 ASN A 35 25.761 18.902 27.974 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.390 17.547 27.031 1.00 0.00 H new ATOM 468 N ASP A 36 23.671 16.204 24.268 1.00 0.00 N ATOM 469 CA ASP A 36 22.648 15.245 24.722 1.00 0.00 C ATOM 470 C ASP A 36 22.417 15.288 26.240 1.00 0.00 C ATOM 471 O ASP A 36 21.295 15.223 26.740 1.00 0.00 O ATOM 472 CB ASP A 36 23.101 13.842 24.268 1.00 0.00 C ATOM 473 CG ASP A 36 22.027 12.746 24.295 1.00 0.00 C ATOM 474 OD1 ASP A 36 20.825 13.063 24.443 1.00 0.00 O ATOM 475 OD2 ASP A 36 22.421 11.569 24.127 1.00 0.00 O ATOM 0 H ASP A 36 24.546 15.748 24.008 1.00 0.00 H new ATOM 0 HA ASP A 36 21.688 15.510 24.279 1.00 0.00 H new ATOM 0 HB2 ASP A 36 23.488 13.918 23.252 1.00 0.00 H new ATOM 0 HB3 ASP A 36 23.930 13.527 24.902 1.00 0.00 H new ATOM 480 N GLU A 37 23.522 15.386 26.969 1.00 0.00 N ATOM 481 CA GLU A 37 23.602 15.505 28.422 1.00 0.00 C ATOM 482 C GLU A 37 23.525 16.992 28.834 1.00 0.00 C ATOM 483 O GLU A 37 23.457 17.889 27.994 1.00 0.00 O ATOM 484 CB GLU A 37 24.889 14.823 28.921 1.00 0.00 C ATOM 485 CG GLU A 37 26.118 15.528 28.354 1.00 0.00 C ATOM 486 CD GLU A 37 27.438 14.762 28.536 1.00 0.00 C ATOM 487 OE1 GLU A 37 27.995 14.737 29.654 1.00 0.00 O ATOM 488 OE2 GLU A 37 28.018 14.283 27.535 1.00 0.00 O ATOM 0 H GLU A 37 24.445 15.385 26.535 1.00 0.00 H new ATOM 0 HA GLU A 37 22.757 14.999 28.889 1.00 0.00 H new ATOM 0 HB2 GLU A 37 24.920 14.843 30.010 1.00 0.00 H new ATOM 0 HB3 GLU A 37 24.892 13.775 28.622 1.00 0.00 H new ATOM 0 HG2 GLU A 37 25.960 15.705 27.290 1.00 0.00 H new ATOM 0 HG3 GLU A 37 26.212 16.504 28.829 1.00 0.00 H new ATOM 495 N TYR A 38 23.611 17.310 30.124 1.00 0.00 N ATOM 496 CA TYR A 38 23.587 18.681 30.615 1.00 0.00 C ATOM 497 C TYR A 38 24.535 18.819 31.790 1.00 0.00 C ATOM 498 O TYR A 38 25.528 19.529 31.687 1.00 0.00 O ATOM 499 CB TYR A 38 22.182 19.083 31.024 1.00 0.00 C ATOM 500 CG TYR A 38 21.104 18.185 30.537 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.692 18.348 29.214 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.788 17.047 31.286 1.00 0.00 C ATOM 503 CE1 TYR A 38 20.020 17.292 28.580 1.00 0.00 C ATOM 504 CE2 TYR A 38 20.121 15.990 30.656 1.00 0.00 C ATOM 505 CZ TYR A 38 19.760 16.097 29.291 1.00 0.00 C ATOM 506 OH TYR A 38 19.317 15.010 28.615 1.00 0.00 O ATOM 0 H TYR A 38 23.700 16.613 30.864 1.00 0.00 H new ATOM 0 HA TYR A 38 23.909 19.345 29.813 1.00 0.00 H new ATOM 0 HB2 TYR A 38 22.135 19.125 32.112 1.00 0.00 H new ATOM 0 HB3 TYR A 38 21.988 20.091 30.657 1.00 0.00 H new ATOM 0 HD1 TYR A 38 20.887 19.271 28.687 1.00 0.00 H new ATOM 0 HD2 TYR A 38 21.054 16.985 32.331 1.00 0.00 H new ATOM 0 HE1 TYR A 38 19.702 17.391 27.553 1.00 0.00 H new ATOM 0 HE2 TYR A 38 19.882 15.094 31.210 1.00 0.00 H new ATOM 0 HH TYR A 38 19.891 14.852 27.837 1.00 0.00 H new ATOM 516 N ASN A 39 24.186 18.179 32.915 1.00 0.00 N ATOM 517 CA ASN A 39 24.918 18.220 34.172 1.00 0.00 C ATOM 518 C ASN A 39 24.286 17.402 35.310 1.00 0.00 C ATOM 519 O ASN A 39 23.189 16.864 35.197 1.00 0.00 O ATOM 520 CB ASN A 39 25.185 19.672 34.626 1.00 0.00 C ATOM 521 CG ASN A 39 26.645 19.856 34.997 1.00 0.00 C ATOM 522 OD1 ASN A 39 27.145 19.235 35.916 1.00 0.00 O ATOM 523 ND2 ASN A 39 27.351 20.682 34.280 1.00 0.00 N ATOM 0 H ASN A 39 23.350 17.597 32.968 1.00 0.00 H new ATOM 0 HA ASN A 39 25.868 17.733 33.954 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.917 20.364 33.827 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.554 19.913 35.481 1.00 0.00 H new ATOM 0 HD21 ASN A 39 28.341 20.817 34.485 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.914 21.194 33.513 1.00 0.00 H new ATOM 530 N ILE A 40 25.027 17.386 36.420 1.00 0.00 N ATOM 531 CA ILE A 40 24.809 16.805 37.734 1.00 0.00 C ATOM 532 C ILE A 40 23.444 17.121 38.354 1.00 0.00 C ATOM 533 O ILE A 40 22.809 16.305 39.014 1.00 0.00 O ATOM 534 CB ILE A 40 25.934 17.408 38.614 1.00 0.00 C ATOM 535 CG1 ILE A 40 25.996 16.879 40.039 1.00 0.00 C ATOM 536 CG2 ILE A 40 25.774 18.919 38.761 1.00 0.00 C ATOM 537 CD1 ILE A 40 26.060 15.361 39.989 1.00 0.00 C ATOM 0 H ILE A 40 25.932 17.856 36.406 1.00 0.00 H new ATOM 0 HA ILE A 40 24.826 15.718 37.660 1.00 0.00 H new ATOM 0 HB ILE A 40 26.839 17.118 38.081 1.00 0.00 H new ATOM 0 HG12 ILE A 40 26.870 17.278 40.553 1.00 0.00 H new ATOM 0 HG13 ILE A 40 25.120 17.203 40.601 1.00 0.00 H new ATOM 0 HG21 ILE A 40 26.578 19.311 39.383 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.816 19.387 37.777 1.00 0.00 H new ATOM 0 HG23 ILE A 40 24.814 19.140 39.227 1.00 0.00 H new ATOM 0 HD11 ILE A 40 26.105 14.965 41.004 1.00 0.00 H new ATOM 0 HD12 ILE A 40 25.172 14.976 39.488 1.00 0.00 H new ATOM 0 HD13 ILE A 40 26.949 15.052 39.439 1.00 0.00 H new ATOM 549 N ALA A 41 23.065 18.365 38.113 1.00 0.00 N ATOM 550 CA ALA A 41 21.895 19.086 38.552 1.00 0.00 C ATOM 551 C ALA A 41 21.416 20.093 37.503 1.00 0.00 C ATOM 552 O ALA A 41 20.241 20.252 37.190 1.00 0.00 O ATOM 553 CB ALA A 41 22.358 19.890 39.784 1.00 0.00 C ATOM 0 H ALA A 41 23.650 18.963 37.530 1.00 0.00 H new ATOM 0 HA ALA A 41 21.078 18.391 38.747 1.00 0.00 H new ATOM 0 HB1 ALA A 41 21.521 20.467 40.177 1.00 0.00 H new ATOM 0 HB2 ALA A 41 22.719 19.205 40.551 1.00 0.00 H new ATOM 0 HB3 ALA A 41 23.162 20.567 39.495 1.00 0.00 H new ATOM 559 N TYR A 42 22.414 20.806 36.998 1.00 0.00 N ATOM 560 CA TYR A 42 22.394 21.877 36.039 1.00 0.00 C ATOM 561 C TYR A 42 22.197 21.466 34.586 1.00 0.00 C ATOM 562 O TYR A 42 21.917 20.324 34.248 1.00 0.00 O ATOM 563 CB TYR A 42 23.749 22.554 36.098 1.00 0.00 C ATOM 564 CG TYR A 42 24.542 22.672 37.344 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.900 22.708 38.570 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.903 22.967 37.229 1.00 0.00 C ATOM 567 CE1 TYR A 42 24.617 23.036 39.705 1.00 0.00 C ATOM 568 CE2 TYR A 42 26.649 23.247 38.381 1.00 0.00 C ATOM 569 CZ TYR A 42 26.006 23.287 39.643 1.00 0.00 C ATOM 570 OH TYR A 42 26.678 23.652 40.765 1.00 0.00 O ATOM 0 H TYR A 42 23.371 20.614 37.296 1.00 0.00 H new ATOM 0 HA TYR A 42 21.541 22.499 36.311 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.383 22.039 35.376 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.603 23.569 35.728 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.846 22.481 38.639 1.00 0.00 H new ATOM 0 HD2 TYR A 42 26.377 22.979 36.258 1.00 0.00 H new ATOM 0 HE1 TYR A 42 24.107 23.102 40.655 1.00 0.00 H new ATOM 0 HE2 TYR A 42 27.711 23.432 38.308 1.00 0.00 H new ATOM 0 HH TYR A 42 27.625 23.786 40.550 1.00 0.00 H new ATOM 580 N GLU A 43 22.448 22.441 33.719 1.00 0.00 N ATOM 581 CA GLU A 43 22.387 22.271 32.281 1.00 0.00 C ATOM 582 C GLU A 43 23.330 23.203 31.523 1.00 0.00 C ATOM 583 O GLU A 43 23.274 24.426 31.630 1.00 0.00 O ATOM 584 CB GLU A 43 21.006 22.575 31.735 1.00 0.00 C ATOM 585 CG GLU A 43 19.872 21.544 31.637 1.00 0.00 C ATOM 586 CD GLU A 43 18.569 22.278 31.294 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.597 23.012 30.282 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.561 22.165 32.040 1.00 0.00 O ATOM 0 H GLU A 43 22.703 23.386 34.006 1.00 0.00 H new ATOM 0 HA GLU A 43 22.669 21.229 32.129 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.617 23.398 32.334 1.00 0.00 H new ATOM 0 HB3 GLU A 43 21.156 22.958 30.726 1.00 0.00 H new ATOM 0 HG2 GLU A 43 20.101 20.802 30.872 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.767 21.007 32.580 1.00 0.00 H new ATOM 595 N CYS A 44 24.135 22.595 30.670 1.00 0.00 N ATOM 596 CA CYS A 44 25.063 23.300 29.807 1.00 0.00 C ATOM 597 C CYS A 44 24.352 23.590 28.470 1.00 0.00 C ATOM 598 O CYS A 44 23.547 22.796 27.969 1.00 0.00 O ATOM 599 CB CYS A 44 26.364 22.488 29.718 1.00 0.00 C ATOM 600 SG CYS A 44 27.101 22.216 31.359 1.00 0.00 S ATOM 0 H CYS A 44 24.162 21.582 30.556 1.00 0.00 H new ATOM 0 HA CYS A 44 25.362 24.273 30.196 1.00 0.00 H new ATOM 0 HB2 CYS A 44 26.161 21.527 29.246 1.00 0.00 H new ATOM 0 HB3 CYS A 44 27.077 23.012 29.081 1.00 0.00 H new ATOM 605 N CYS A 45 24.561 24.794 27.946 1.00 0.00 N ATOM 606 CA CYS A 45 24.053 25.311 26.672 1.00 0.00 C ATOM 607 C CYS A 45 25.155 26.160 26.051 1.00 0.00 C ATOM 608 O CYS A 45 26.154 26.496 26.678 1.00 0.00 O ATOM 609 CB CYS A 45 22.797 26.178 26.858 1.00 0.00 C ATOM 610 SG CYS A 45 21.342 25.324 27.493 1.00 0.00 S ATOM 0 H CYS A 45 25.130 25.486 28.433 1.00 0.00 H new ATOM 0 HA CYS A 45 23.776 24.471 26.035 1.00 0.00 H new ATOM 0 HB2 CYS A 45 23.040 26.996 27.536 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.542 26.626 25.898 1.00 0.00 H new ATOM 615 N LYS A 46 24.929 26.535 24.800 1.00 0.00 N ATOM 616 CA LYS A 46 25.825 27.396 24.031 1.00 0.00 C ATOM 617 C LYS A 46 25.046 28.501 23.312 1.00 0.00 C ATOM 618 O LYS A 46 23.814 28.413 23.248 1.00 0.00 O ATOM 619 CB LYS A 46 26.749 26.518 23.174 1.00 0.00 C ATOM 620 CG LYS A 46 26.404 26.426 21.711 1.00 0.00 C ATOM 621 CD LYS A 46 25.031 25.835 21.541 1.00 0.00 C ATOM 622 CE LYS A 46 24.119 26.818 20.852 1.00 0.00 C ATOM 623 NZ LYS A 46 22.780 26.719 21.475 1.00 0.00 N ATOM 0 H LYS A 46 24.102 26.245 24.278 1.00 0.00 H new ATOM 0 HA LYS A 46 26.496 27.962 24.677 1.00 0.00 H new ATOM 0 HB2 LYS A 46 27.766 26.900 23.264 1.00 0.00 H new ATOM 0 HB3 LYS A 46 26.749 25.511 23.591 1.00 0.00 H new ATOM 0 HG2 LYS A 46 26.441 27.416 21.257 1.00 0.00 H new ATOM 0 HG3 LYS A 46 27.140 25.811 21.194 1.00 0.00 H new ATOM 0 HD2 LYS A 46 25.093 24.916 20.958 1.00 0.00 H new ATOM 0 HD3 LYS A 46 24.620 25.568 22.514 1.00 0.00 H new ATOM 0 HE2 LYS A 46 24.509 27.831 20.948 1.00 0.00 H new ATOM 0 HE3 LYS A 46 24.060 26.599 19.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 22.050 26.919 20.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 22.642 25.759 21.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 22.706 27.409 22.250 1.00 0.00 H new ATOM 637 N GLN A 47 25.755 29.467 22.760 1.00 0.00 N ATOM 638 CA GLN A 47 25.251 30.594 21.970 1.00 0.00 C ATOM 639 C GLN A 47 26.250 31.008 20.870 1.00 0.00 C ATOM 640 O GLN A 47 27.376 30.470 20.887 1.00 0.00 O ATOM 641 CB GLN A 47 24.802 31.731 22.905 1.00 0.00 C ATOM 642 CG GLN A 47 23.344 32.052 22.645 1.00 0.00 C ATOM 643 CD GLN A 47 22.818 33.297 23.338 1.00 0.00 C ATOM 644 OE1 GLN A 47 23.509 34.144 23.889 1.00 0.00 O ATOM 645 NE2 GLN A 47 21.520 33.436 23.362 1.00 0.00 N ATOM 0 H GLN A 47 26.770 29.495 22.853 1.00 0.00 H new ATOM 0 HA GLN A 47 24.361 30.291 21.419 1.00 0.00 H new ATOM 0 HB2 GLN A 47 24.941 31.437 23.945 1.00 0.00 H new ATOM 0 HB3 GLN A 47 25.416 32.616 22.739 1.00 0.00 H new ATOM 0 HG2 GLN A 47 23.201 32.167 21.571 1.00 0.00 H new ATOM 0 HG3 GLN A 47 22.740 31.200 22.958 1.00 0.00 H new ATOM 0 HE21 GLN A 47 20.924 32.743 22.909 1.00 0.00 H new ATOM 0 HE22 GLN A 47 21.102 34.238 23.833 1.00 0.00 H new