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 Set 1.1: A 32 HIS : no HD1:sc= -0.695 X(o=0.37,f=0.39) USER MOD Set 1.2: A 46 LYS NZ :NH3+ -135:sc= 1.06 (180deg=-1.05) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 115:sc= 0.743 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0.0238 USER MOD Single : A 33 LYS NZ :NH3+ -132:sc= 1.13 (180deg=-2.86!) USER MOD Single : A 35 ASN : amide:sc= -2 X(o=-2,f=-1.9) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.144 K(o=-0.14,f=-7.4!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -1.31 K(o=-1.3,f=-2) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 31.200 25.567 31.317 1.00 0.00 N ATOM 40 CA CYS A 4 30.882 24.158 31.114 1.00 0.00 C ATOM 41 C CYS A 4 30.702 23.693 29.656 1.00 0.00 C ATOM 42 O CYS A 4 29.742 24.063 28.985 1.00 0.00 O ATOM 43 CB CYS A 4 29.631 23.827 31.888 1.00 0.00 C ATOM 44 SG CYS A 4 29.298 22.036 31.825 1.00 0.00 S ATOM 0 HA CYS A 4 31.762 23.621 31.469 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.742 24.146 32.924 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.784 24.375 31.475 1.00 0.00 H new ATOM 49 N ARG A 5 31.624 22.847 29.175 1.00 0.00 N ATOM 50 CA ARG A 5 31.661 22.290 27.826 1.00 0.00 C ATOM 51 C ARG A 5 30.546 21.277 27.554 1.00 0.00 C ATOM 52 O ARG A 5 29.662 21.006 28.356 1.00 0.00 O ATOM 53 CB ARG A 5 33.046 21.663 27.530 1.00 0.00 C ATOM 54 CG ARG A 5 33.999 22.700 26.974 1.00 0.00 C ATOM 55 CD ARG A 5 35.401 22.137 26.766 1.00 0.00 C ATOM 56 NE ARG A 5 36.201 21.885 27.952 1.00 0.00 N ATOM 57 CZ ARG A 5 37.237 21.072 27.922 1.00 0.00 C ATOM 58 NH1 ARG A 5 37.777 20.614 26.834 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.698 20.689 29.061 1.00 0.00 N ATOM 0 H ARG A 5 32.401 22.520 29.749 1.00 0.00 H new ATOM 0 HA ARG A 5 31.489 23.126 27.148 1.00 0.00 H new ATOM 0 HB2 ARG A 5 33.459 21.236 28.444 1.00 0.00 H new ATOM 0 HB3 ARG A 5 32.935 20.846 26.818 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.614 23.074 26.025 1.00 0.00 H new ATOM 0 HG3 ARG A 5 34.047 23.550 27.655 1.00 0.00 H new ATOM 0 HD2 ARG A 5 35.310 21.201 26.215 1.00 0.00 H new ATOM 0 HD3 ARG A 5 35.951 22.829 26.129 1.00 0.00 H new ATOM 0 HE ARG A 5 35.955 22.348 28.827 1.00 0.00 H new ATOM 0 HH11 ARG A 5 37.399 20.881 25.925 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.580 19.987 26.888 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.262 21.015 29.923 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.499 20.059 29.101 1.00 0.00 H new ATOM 73 N CYS A 6 30.663 20.753 26.349 1.00 0.00 N ATOM 74 CA CYS A 6 29.869 19.733 25.700 1.00 0.00 C ATOM 75 C CYS A 6 30.738 18.670 25.010 1.00 0.00 C ATOM 76 O CYS A 6 31.957 18.800 24.998 1.00 0.00 O ATOM 77 CB CYS A 6 28.962 20.483 24.741 1.00 0.00 C ATOM 78 SG CYS A 6 29.585 21.802 23.680 1.00 0.00 S ATOM 0 H CYS A 6 31.408 21.073 25.730 1.00 0.00 H new ATOM 0 HA CYS A 6 29.283 19.158 26.417 1.00 0.00 H new ATOM 0 HB2 CYS A 6 28.510 19.738 24.086 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.157 20.912 25.338 1.00 0.00 H new ATOM 218 N LEU A 18 36.369 26.449 28.124 1.00 0.00 N ATOM 219 CA LEU A 18 34.951 26.387 28.357 1.00 0.00 C ATOM 220 C LEU A 18 34.067 27.393 27.595 1.00 0.00 C ATOM 221 O LEU A 18 33.458 28.276 28.182 1.00 0.00 O ATOM 222 CB LEU A 18 34.757 26.309 29.872 1.00 0.00 C ATOM 223 CG LEU A 18 35.298 24.942 30.312 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.719 25.020 31.748 1.00 0.00 C ATOM 225 CD2 LEU A 18 34.211 23.911 30.095 1.00 0.00 C ATOM 0 HA LEU A 18 34.553 25.486 27.890 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.290 27.117 30.373 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.704 26.412 30.134 1.00 0.00 H new ATOM 0 HG LEU A 18 36.171 24.652 29.728 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.105 24.052 32.067 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.498 25.775 31.858 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.862 25.290 32.364 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.574 22.930 30.401 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.335 24.175 30.688 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.940 23.884 29.039 1.00 0.00 H new ATOM 237 N SER A 19 33.961 27.193 26.276 1.00 0.00 N ATOM 238 CA SER A 19 33.124 27.989 25.353 1.00 0.00 C ATOM 239 C SER A 19 31.642 27.792 25.718 1.00 0.00 C ATOM 240 O SER A 19 30.817 28.679 25.511 1.00 0.00 O ATOM 241 CB SER A 19 33.403 27.541 23.907 1.00 0.00 C ATOM 242 OG SER A 19 32.391 27.925 22.994 1.00 0.00 O ATOM 0 H SER A 19 34.471 26.449 25.800 1.00 0.00 H new ATOM 0 HA SER A 19 33.363 29.049 25.439 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.354 27.962 23.581 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.510 26.456 23.885 1.00 0.00 H new ATOM 0 HG SER A 19 32.626 27.614 22.095 1.00 0.00 H new ATOM 248 N GLY A 20 31.314 26.604 26.243 1.00 0.00 N ATOM 249 CA GLY A 20 29.987 26.230 26.708 1.00 0.00 C ATOM 250 C GLY A 20 29.805 26.798 28.113 1.00 0.00 C ATOM 251 O GLY A 20 30.773 27.013 28.845 1.00 0.00 O ATOM 0 H GLY A 20 31.997 25.855 26.356 1.00 0.00 H new ATOM 0 HA2 GLY A 20 29.223 26.621 26.036 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.878 25.146 26.718 1.00 0.00 H new ATOM 255 N THR A 21 28.557 26.970 28.529 1.00 0.00 N ATOM 256 CA THR A 21 28.215 27.558 29.811 1.00 0.00 C ATOM 257 C THR A 21 27.049 26.852 30.462 1.00 0.00 C ATOM 258 O THR A 21 26.074 26.508 29.794 1.00 0.00 O ATOM 259 CB THR A 21 27.760 29.014 29.574 1.00 0.00 C ATOM 260 OG1 THR A 21 28.713 29.728 28.832 1.00 0.00 O ATOM 261 CG2 THR A 21 27.552 29.847 30.823 1.00 0.00 C ATOM 0 H THR A 21 27.744 26.700 27.975 1.00 0.00 H new ATOM 0 HA THR A 21 29.094 27.483 30.452 1.00 0.00 H new ATOM 0 HB THR A 21 26.806 28.883 29.063 1.00 0.00 H new ATOM 0 HG1 THR A 21 28.332 29.979 27.965 1.00 0.00 H new ATOM 0 HG21 THR A 21 27.234 30.851 30.542 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.786 29.384 31.445 1.00 0.00 H new ATOM 0 HG23 THR A 21 28.486 29.905 31.381 1.00 0.00 H new ATOM 269 N VAL A 22 27.142 26.629 31.770 1.00 0.00 N ATOM 270 CA VAL A 22 26.096 26.038 32.549 1.00 0.00 C ATOM 271 C VAL A 22 25.311 27.151 33.202 1.00 0.00 C ATOM 272 O VAL A 22 25.810 28.146 33.736 1.00 0.00 O ATOM 273 CB VAL A 22 26.467 24.892 33.447 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.606 25.103 34.369 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.244 24.404 34.213 1.00 0.00 C ATOM 0 H VAL A 22 27.971 26.865 32.315 1.00 0.00 H new ATOM 0 HA VAL A 22 25.449 25.491 31.862 1.00 0.00 H new ATOM 0 HB VAL A 22 26.832 24.130 32.759 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.768 24.201 34.959 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.504 25.326 33.793 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.385 25.937 35.035 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.527 23.574 34.860 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.846 25.217 34.820 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.482 24.071 33.508 1.00 0.00 H new ATOM 285 N TRP A 23 24.035 26.913 33.057 1.00 0.00 N ATOM 286 CA TRP A 23 22.893 27.653 33.511 1.00 0.00 C ATOM 287 C TRP A 23 22.175 26.687 34.403 1.00 0.00 C ATOM 288 O TRP A 23 21.894 25.541 34.039 1.00 0.00 O ATOM 289 CB TRP A 23 22.017 28.048 32.329 1.00 0.00 C ATOM 290 CG TRP A 23 22.782 28.512 31.139 1.00 0.00 C ATOM 291 CD1 TRP A 23 23.198 27.713 30.131 1.00 0.00 C ATOM 292 CD2 TRP A 23 23.347 29.828 30.894 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.979 28.455 29.269 1.00 0.00 N ATOM 294 CE2 TRP A 23 24.065 29.765 29.675 1.00 0.00 C ATOM 295 CE3 TRP A 23 23.344 31.067 31.573 1.00 0.00 C ATOM 296 CZ2 TRP A 23 24.694 30.884 29.142 1.00 0.00 C ATOM 297 CZ3 TRP A 23 23.916 32.225 31.006 1.00 0.00 C ATOM 298 CH2 TRP A 23 24.566 32.132 29.762 1.00 0.00 C ATOM 0 H TRP A 23 23.736 26.081 32.548 1.00 0.00 H new ATOM 0 HA TRP A 23 23.158 28.579 34.021 1.00 0.00 H new ATOM 0 HB2 TRP A 23 21.403 27.194 32.043 1.00 0.00 H new ATOM 0 HB3 TRP A 23 21.336 28.840 32.642 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.958 26.666 30.019 1.00 0.00 H new ATOM 0 HE1 TRP A 23 24.434 28.079 28.437 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.892 31.129 32.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 25.286 30.790 28.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 23.856 33.172 31.521 1.00 0.00 H new ATOM 0 HH2 TRP A 23 24.964 33.018 29.289 1.00 0.00 H new ATOM 309 N VAL A 24 22.006 27.115 35.632 1.00 0.00 N ATOM 310 CA VAL A 24 21.386 26.274 36.623 1.00 0.00 C ATOM 311 C VAL A 24 19.932 26.660 36.685 1.00 0.00 C ATOM 312 O VAL A 24 19.545 27.774 36.328 1.00 0.00 O ATOM 313 CB VAL A 24 22.145 26.298 37.939 1.00 0.00 C ATOM 314 CG1 VAL A 24 23.655 26.390 37.593 1.00 0.00 C ATOM 315 CG2 VAL A 24 21.515 27.291 38.918 1.00 0.00 C ATOM 0 H VAL A 24 22.288 28.036 35.966 1.00 0.00 H new ATOM 0 HA VAL A 24 21.430 25.219 36.353 1.00 0.00 H new ATOM 0 HB VAL A 24 22.064 25.386 38.531 1.00 0.00 H new ATOM 0 HG11 VAL A 24 24.239 26.410 38.513 1.00 0.00 H new ATOM 0 HG12 VAL A 24 23.945 25.524 36.998 1.00 0.00 H new ATOM 0 HG13 VAL A 24 23.843 27.301 37.024 1.00 0.00 H new ATOM 0 HG21 VAL A 24 22.078 27.288 39.852 1.00 0.00 H new ATOM 0 HG22 VAL A 24 21.535 28.291 38.485 1.00 0.00 H new ATOM 0 HG23 VAL A 24 20.483 27.002 39.116 1.00 0.00 H new ATOM 325 N GLY A 25 19.120 25.732 37.147 1.00 0.00 N ATOM 326 CA GLY A 25 17.703 26.026 37.236 1.00 0.00 C ATOM 327 C GLY A 25 16.929 26.008 35.885 1.00 0.00 C ATOM 328 O GLY A 25 15.700 25.971 35.927 1.00 0.00 O ATOM 0 H GLY A 25 19.400 24.801 37.456 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.241 25.303 37.909 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.581 27.009 37.691 1.00 0.00 H new ATOM 332 N SER A 26 17.648 25.986 34.739 1.00 0.00 N ATOM 333 CA SER A 26 17.342 25.909 33.286 1.00 0.00 C ATOM 334 C SER A 26 18.288 26.768 32.394 1.00 0.00 C ATOM 335 O SER A 26 18.975 27.655 32.894 1.00 0.00 O ATOM 336 CB SER A 26 15.874 26.195 32.989 1.00 0.00 C ATOM 337 OG SER A 26 15.520 25.876 31.652 1.00 0.00 O ATOM 0 H SER A 26 18.662 26.031 34.837 1.00 0.00 H new ATOM 0 HA SER A 26 17.538 24.873 33.011 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.249 25.622 33.674 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.667 27.249 33.175 1.00 0.00 H new ATOM 0 HG SER A 26 14.571 26.074 31.509 1.00 0.00 H new ATOM 343 N CYS A 27 18.341 26.496 31.080 1.00 0.00 N ATOM 344 CA CYS A 27 19.166 27.165 30.043 1.00 0.00 C ATOM 345 C CYS A 27 18.745 28.595 29.692 1.00 0.00 C ATOM 346 O CYS A 27 17.585 28.999 29.793 1.00 0.00 O ATOM 347 CB CYS A 27 19.109 26.327 28.748 1.00 0.00 C ATOM 348 SG CYS A 27 20.390 26.604 27.494 1.00 0.00 S ATOM 0 H CYS A 27 17.771 25.751 30.679 1.00 0.00 H new ATOM 0 HA CYS A 27 20.167 27.234 30.469 1.00 0.00 H new ATOM 0 HB2 CYS A 27 19.141 25.275 29.030 1.00 0.00 H new ATOM 0 HB3 CYS A 27 18.140 26.502 28.280 1.00 0.00 H new ATOM 353 N ALA A 28 19.739 29.345 29.211 1.00 0.00 N ATOM 354 CA ALA A 28 19.631 30.714 28.740 1.00 0.00 C ATOM 355 C ALA A 28 18.771 30.726 27.459 1.00 0.00 C ATOM 356 O ALA A 28 19.022 29.955 26.534 1.00 0.00 O ATOM 357 CB ALA A 28 21.055 31.211 28.507 1.00 0.00 C ATOM 0 H ALA A 28 20.691 28.987 29.139 1.00 0.00 H new ATOM 0 HA ALA A 28 19.142 31.376 29.455 1.00 0.00 H new ATOM 0 HB1 ALA A 28 21.027 32.241 28.150 1.00 0.00 H new ATOM 0 HB2 ALA A 28 21.614 31.166 29.442 1.00 0.00 H new ATOM 0 HB3 ALA A 28 21.543 30.582 27.762 1.00 0.00 H new ATOM 363 N SER A 29 17.791 31.630 27.402 1.00 0.00 N ATOM 364 CA SER A 29 16.789 31.825 26.339 1.00 0.00 C ATOM 365 C SER A 29 17.203 31.431 24.915 1.00 0.00 C ATOM 366 O SER A 29 16.618 30.522 24.329 1.00 0.00 O ATOM 367 CB SER A 29 16.271 33.263 26.348 1.00 0.00 C ATOM 368 OG SER A 29 15.945 33.695 27.663 1.00 0.00 O ATOM 0 H SER A 29 17.663 32.303 28.158 1.00 0.00 H new ATOM 0 HA SER A 29 16.003 31.115 26.597 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.026 33.925 25.924 1.00 0.00 H new ATOM 0 HB3 SER A 29 15.389 33.336 25.711 1.00 0.00 H new ATOM 0 HG SER A 29 15.619 34.619 27.632 1.00 0.00 H new ATOM 374 N GLY A 30 18.212 32.120 24.371 1.00 0.00 N ATOM 375 CA GLY A 30 18.723 31.940 23.005 1.00 0.00 C ATOM 376 C GLY A 30 19.784 30.859 22.792 1.00 0.00 C ATOM 377 O GLY A 30 20.409 30.832 21.730 1.00 0.00 O ATOM 0 H GLY A 30 18.713 32.843 24.886 1.00 0.00 H new ATOM 0 HA2 GLY A 30 17.877 31.716 22.355 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.138 32.891 22.672 1.00 0.00 H new ATOM 381 N TRP A 31 20.110 30.072 23.814 1.00 0.00 N ATOM 382 CA TRP A 31 21.079 28.975 23.713 1.00 0.00 C ATOM 383 C TRP A 31 20.370 27.630 23.501 1.00 0.00 C ATOM 384 O TRP A 31 19.145 27.536 23.451 1.00 0.00 O ATOM 385 CB TRP A 31 21.961 28.906 24.962 1.00 0.00 C ATOM 386 CG TRP A 31 22.792 30.096 25.352 1.00 0.00 C ATOM 387 CD1 TRP A 31 22.439 31.403 25.358 1.00 0.00 C ATOM 388 CD2 TRP A 31 24.189 30.085 25.761 1.00 0.00 C ATOM 389 NE1 TRP A 31 23.528 32.186 25.676 1.00 0.00 N ATOM 390 CE2 TRP A 31 24.652 31.422 25.850 1.00 0.00 C ATOM 391 CE3 TRP A 31 25.135 29.080 26.013 1.00 0.00 C ATOM 392 CZ2 TRP A 31 25.992 31.737 26.081 1.00 0.00 C ATOM 393 CZ3 TRP A 31 26.470 29.378 26.331 1.00 0.00 C ATOM 394 CH2 TRP A 31 26.918 30.706 26.324 1.00 0.00 C ATOM 0 H TRP A 31 19.708 30.176 24.745 1.00 0.00 H new ATOM 0 HA TRP A 31 21.711 29.176 22.848 1.00 0.00 H new ATOM 0 HB2 TRP A 31 21.313 28.670 25.806 1.00 0.00 H new ATOM 0 HB3 TRP A 31 22.639 28.062 24.836 1.00 0.00 H new ATOM 0 HD1 TRP A 31 21.449 31.778 25.145 1.00 0.00 H new ATOM 0 HE1 TRP A 31 23.501 33.201 25.770 1.00 0.00 H new ATOM 0 HE3 TRP A 31 24.827 28.046 25.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 26.316 32.767 26.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 27.154 28.581 26.582 1.00 0.00 H new ATOM 0 HH2 TRP A 31 27.958 30.934 26.502 1.00 0.00 H new ATOM 405 N HIS A 32 21.152 26.559 23.346 1.00 0.00 N ATOM 406 CA HIS A 32 20.597 25.211 23.188 1.00 0.00 C ATOM 407 C HIS A 32 21.595 24.180 23.706 1.00 0.00 C ATOM 408 O HIS A 32 22.789 24.475 23.870 1.00 0.00 O ATOM 409 CB HIS A 32 20.263 24.864 21.716 1.00 0.00 C ATOM 410 CG HIS A 32 19.621 25.947 20.883 1.00 0.00 C ATOM 411 ND1 HIS A 32 18.296 26.038 20.518 1.00 0.00 N ATOM 412 CD2 HIS A 32 20.266 27.021 20.339 1.00 0.00 C ATOM 413 CE1 HIS A 32 18.152 27.148 19.775 1.00 0.00 C ATOM 414 NE2 HIS A 32 19.330 27.774 19.636 1.00 0.00 N ATOM 0 H HIS A 32 22.171 26.598 23.326 1.00 0.00 H new ATOM 0 HA HIS A 32 19.669 25.189 23.759 1.00 0.00 H new ATOM 0 HB2 HIS A 32 21.186 24.560 21.222 1.00 0.00 H new ATOM 0 HB3 HIS A 32 19.600 23.998 21.714 1.00 0.00 H new ATOM 0 HD2 HIS A 32 21.318 27.246 20.437 1.00 0.00 H new ATOM 0 HE1 HIS A 32 17.219 27.488 19.350 1.00 0.00 H new ATOM 0 HE2 HIS A 32 19.506 28.634 19.117 1.00 0.00 H new ATOM 422 N LYS A 33 21.128 22.948 23.895 1.00 0.00 N ATOM 423 CA LYS A 33 21.946 21.811 24.334 1.00 0.00 C ATOM 424 C LYS A 33 23.012 21.427 23.335 1.00 0.00 C ATOM 425 O LYS A 33 22.722 21.132 22.184 1.00 0.00 O ATOM 426 CB LYS A 33 21.090 20.567 24.594 1.00 0.00 C ATOM 427 CG LYS A 33 21.088 20.296 26.073 1.00 0.00 C ATOM 428 CD LYS A 33 20.291 21.428 26.720 1.00 0.00 C ATOM 429 CE LYS A 33 20.188 21.035 28.157 1.00 0.00 C ATOM 430 NZ LYS A 33 19.260 19.898 28.290 1.00 0.00 N ATOM 0 H LYS A 33 20.149 22.703 23.745 1.00 0.00 H new ATOM 0 HA LYS A 33 22.423 22.150 25.254 1.00 0.00 H new ATOM 0 HB2 LYS A 33 20.073 20.724 24.235 1.00 0.00 H new ATOM 0 HB3 LYS A 33 21.490 19.710 24.052 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.634 19.329 26.290 1.00 0.00 H new ATOM 0 HG3 LYS A 33 22.105 20.265 26.463 1.00 0.00 H new ATOM 0 HD2 LYS A 33 20.797 22.386 26.605 1.00 0.00 H new ATOM 0 HD3 LYS A 33 19.306 21.531 26.265 1.00 0.00 H new ATOM 0 HE2 LYS A 33 21.171 20.763 28.542 1.00 0.00 H new ATOM 0 HE3 LYS A 33 19.835 21.878 28.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.584 20.089 29.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 18.743 19.766 27.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 19.797 19.035 28.510 1.00 0.00 H new ATOM 444 N CYS A 34 24.251 21.465 23.805 1.00 0.00 N ATOM 445 CA CYS A 34 25.397 21.072 23.014 1.00 0.00 C ATOM 446 C CYS A 34 25.679 19.565 23.241 1.00 0.00 C ATOM 447 O CYS A 34 26.609 19.032 22.645 1.00 0.00 O ATOM 448 CB CYS A 34 26.541 21.979 23.456 1.00 0.00 C ATOM 449 SG CYS A 34 28.014 21.926 22.392 1.00 0.00 S ATOM 0 H CYS A 34 24.485 21.771 24.749 1.00 0.00 H new ATOM 0 HA CYS A 34 25.244 21.188 21.941 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.177 23.006 23.497 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.833 21.704 24.470 1.00 0.00 H new ATOM 454 N ASN A 35 24.895 18.855 24.074 1.00 0.00 N ATOM 455 CA ASN A 35 25.141 17.442 24.362 1.00 0.00 C ATOM 456 C ASN A 35 23.862 16.809 24.924 1.00 0.00 C ATOM 457 O ASN A 35 22.936 17.525 25.314 1.00 0.00 O ATOM 458 CB ASN A 35 26.373 17.270 25.284 1.00 0.00 C ATOM 459 CG ASN A 35 26.355 18.143 26.520 1.00 0.00 C ATOM 460 OD1 ASN A 35 26.245 19.357 26.482 1.00 0.00 O ATOM 461 ND2 ASN A 35 26.482 17.524 27.653 1.00 0.00 N ATOM 0 H ASN A 35 24.085 19.244 24.557 1.00 0.00 H new ATOM 0 HA ASN A 35 25.389 16.911 23.443 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.438 16.226 25.592 1.00 0.00 H new ATOM 0 HB3 ASN A 35 27.274 17.490 24.711 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.491 18.053 28.525 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.573 16.508 27.672 1.00 0.00 H new ATOM 468 N ASP A 36 23.819 15.474 24.991 1.00 0.00 N ATOM 469 CA ASP A 36 22.618 14.763 25.458 1.00 0.00 C ATOM 470 C ASP A 36 22.391 14.830 26.969 1.00 0.00 C ATOM 471 O ASP A 36 21.282 14.653 27.463 1.00 0.00 O ATOM 472 CB ASP A 36 22.596 13.322 24.941 1.00 0.00 C ATOM 473 CG ASP A 36 21.212 12.999 24.348 1.00 0.00 C ATOM 474 OD1 ASP A 36 20.927 13.530 23.241 1.00 0.00 O ATOM 475 OD2 ASP A 36 20.437 12.272 25.010 1.00 0.00 O ATOM 0 H ASP A 36 24.595 14.865 24.730 1.00 0.00 H new ATOM 0 HA ASP A 36 21.772 15.299 25.027 1.00 0.00 H new ATOM 0 HB2 ASP A 36 23.367 13.187 24.182 1.00 0.00 H new ATOM 0 HB3 ASP A 36 22.823 12.632 25.753 1.00 0.00 H new ATOM 480 N GLU A 37 23.462 15.086 27.705 1.00 0.00 N ATOM 481 CA GLU A 37 23.484 15.258 29.145 1.00 0.00 C ATOM 482 C GLU A 37 23.649 16.754 29.464 1.00 0.00 C ATOM 483 O GLU A 37 23.925 17.565 28.573 1.00 0.00 O ATOM 484 CB GLU A 37 24.571 14.403 29.775 1.00 0.00 C ATOM 485 CG GLU A 37 25.964 14.849 29.330 1.00 0.00 C ATOM 486 CD GLU A 37 27.111 13.966 29.864 1.00 0.00 C ATOM 487 OE1 GLU A 37 26.969 13.395 30.969 1.00 0.00 O ATOM 488 OE2 GLU A 37 28.177 13.928 29.197 1.00 0.00 O ATOM 0 H GLU A 37 24.388 15.184 27.288 1.00 0.00 H new ATOM 0 HA GLU A 37 22.543 14.919 29.577 1.00 0.00 H new ATOM 0 HB2 GLU A 37 24.498 14.463 30.861 1.00 0.00 H new ATOM 0 HB3 GLU A 37 24.418 13.359 29.502 1.00 0.00 H new ATOM 0 HG2 GLU A 37 26.001 14.854 28.241 1.00 0.00 H new ATOM 0 HG3 GLU A 37 26.127 15.875 29.659 1.00 0.00 H new ATOM 495 N TYR A 38 23.523 17.162 30.725 1.00 0.00 N ATOM 496 CA TYR A 38 23.607 18.566 31.091 1.00 0.00 C ATOM 497 C TYR A 38 24.416 18.727 32.366 1.00 0.00 C ATOM 498 O TYR A 38 25.483 19.324 32.341 1.00 0.00 O ATOM 499 CB TYR A 38 22.216 19.155 31.282 1.00 0.00 C ATOM 500 CG TYR A 38 21.089 18.285 30.865 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.937 17.992 29.506 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.349 17.627 31.852 1.00 0.00 C ATOM 503 CE1 TYR A 38 20.031 16.994 29.127 1.00 0.00 C ATOM 504 CE2 TYR A 38 19.442 16.626 31.470 1.00 0.00 C ATOM 505 CZ TYR A 38 19.274 16.306 30.103 1.00 0.00 C ATOM 506 OH TYR A 38 18.395 15.346 29.720 1.00 0.00 O ATOM 0 H TYR A 38 23.362 16.533 31.511 1.00 0.00 H new ATOM 0 HA TYR A 38 24.104 19.102 30.283 1.00 0.00 H new ATOM 0 HB2 TYR A 38 22.088 19.405 32.335 1.00 0.00 H new ATOM 0 HB3 TYR A 38 22.157 20.089 30.723 1.00 0.00 H new ATOM 0 HD1 TYR A 38 21.509 18.526 28.762 1.00 0.00 H new ATOM 0 HD2 TYR A 38 20.473 17.885 32.893 1.00 0.00 H new ATOM 0 HE1 TYR A 38 19.910 16.748 28.082 1.00 0.00 H new ATOM 0 HE2 TYR A 38 18.872 16.100 32.221 1.00 0.00 H new ATOM 0 HH TYR A 38 17.956 14.970 30.511 1.00 0.00 H new ATOM 516 N ASN A 39 23.842 18.229 33.469 1.00 0.00 N ATOM 517 CA ASN A 39 24.371 18.290 34.815 1.00 0.00 C ATOM 518 C ASN A 39 23.449 17.639 35.847 1.00 0.00 C ATOM 519 O ASN A 39 22.310 17.269 35.580 1.00 0.00 O ATOM 520 CB ASN A 39 24.680 19.749 35.209 1.00 0.00 C ATOM 521 CG ASN A 39 26.065 19.849 35.805 1.00 0.00 C ATOM 522 OD1 ASN A 39 26.333 19.367 36.887 1.00 0.00 O ATOM 523 ND2 ASN A 39 26.978 20.451 35.102 1.00 0.00 N ATOM 0 H ASN A 39 22.944 17.747 33.431 1.00 0.00 H new ATOM 0 HA ASN A 39 25.296 17.714 34.815 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.606 20.393 34.333 1.00 0.00 H new ATOM 0 HB3 ASN A 39 23.941 20.103 35.928 1.00 0.00 H new ATOM 0 HD21 ASN A 39 27.931 20.522 35.458 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.741 20.852 34.195 1.00 0.00 H new ATOM 530 N ILE A 40 23.981 17.594 37.063 1.00 0.00 N ATOM 531 CA ILE A 40 23.434 17.121 38.326 1.00 0.00 C ATOM 532 C ILE A 40 22.025 17.639 38.660 1.00 0.00 C ATOM 533 O ILE A 40 21.180 16.971 39.249 1.00 0.00 O ATOM 534 CB ILE A 40 24.431 17.653 39.383 1.00 0.00 C ATOM 535 CG1 ILE A 40 24.164 17.217 40.820 1.00 0.00 C ATOM 536 CG2 ILE A 40 24.429 19.179 39.434 1.00 0.00 C ATOM 537 CD1 ILE A 40 24.050 15.699 40.849 1.00 0.00 C ATOM 0 H ILE A 40 24.933 17.934 37.201 1.00 0.00 H new ATOM 0 HA ILE A 40 23.322 16.037 38.291 1.00 0.00 H new ATOM 0 HB ILE A 40 25.376 17.227 39.046 1.00 0.00 H new ATOM 0 HG12 ILE A 40 24.971 17.549 41.473 1.00 0.00 H new ATOM 0 HG13 ILE A 40 23.246 17.673 41.190 1.00 0.00 H new ATOM 0 HG21 ILE A 40 25.140 19.519 40.187 1.00 0.00 H new ATOM 0 HG22 ILE A 40 24.714 19.576 38.460 1.00 0.00 H new ATOM 0 HG23 ILE A 40 23.431 19.533 39.692 1.00 0.00 H new ATOM 0 HD11 ILE A 40 23.859 15.368 41.870 1.00 0.00 H new ATOM 0 HD12 ILE A 40 23.229 15.383 40.205 1.00 0.00 H new ATOM 0 HD13 ILE A 40 24.981 15.257 40.493 1.00 0.00 H new ATOM 549 N ALA A 41 21.847 18.883 38.256 1.00 0.00 N ATOM 550 CA ALA A 41 20.704 19.748 38.429 1.00 0.00 C ATOM 551 C ALA A 41 20.542 20.762 37.298 1.00 0.00 C ATOM 552 O ALA A 41 19.454 21.081 36.837 1.00 0.00 O ATOM 553 CB ALA A 41 21.004 20.550 39.698 1.00 0.00 C ATOM 0 H ALA A 41 22.586 19.361 37.741 1.00 0.00 H new ATOM 0 HA ALA A 41 19.798 19.143 38.461 1.00 0.00 H new ATOM 0 HB1 ALA A 41 20.180 21.234 39.900 1.00 0.00 H new ATOM 0 HB2 ALA A 41 21.124 19.868 40.540 1.00 0.00 H new ATOM 0 HB3 ALA A 41 21.923 21.120 39.560 1.00 0.00 H new ATOM 559 N TYR A 42 21.684 21.349 36.950 1.00 0.00 N ATOM 560 CA TYR A 42 21.912 22.382 35.976 1.00 0.00 C ATOM 561 C TYR A 42 21.895 21.874 34.528 1.00 0.00 C ATOM 562 O TYR A 42 21.659 20.701 34.271 1.00 0.00 O ATOM 563 CB TYR A 42 23.296 22.924 36.210 1.00 0.00 C ATOM 564 CG TYR A 42 23.870 23.159 37.561 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.106 23.141 38.725 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.186 23.622 37.580 1.00 0.00 C ATOM 567 CE1 TYR A 42 23.705 23.428 39.948 1.00 0.00 C ATOM 568 CE2 TYR A 42 25.726 24.099 38.771 1.00 0.00 C ATOM 569 CZ TYR A 42 25.024 23.939 39.987 1.00 0.00 C ATOM 570 OH TYR A 42 25.569 24.376 41.149 1.00 0.00 O ATOM 0 H TYR A 42 22.558 21.074 37.399 1.00 0.00 H new ATOM 0 HA TYR A 42 21.114 23.115 36.094 1.00 0.00 H new ATOM 0 HB2 TYR A 42 23.981 22.246 35.700 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.344 23.879 35.687 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.053 22.905 38.679 1.00 0.00 H new ATOM 0 HD2 TYR A 42 25.781 23.610 36.678 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.163 23.261 40.867 1.00 0.00 H new ATOM 0 HE2 TYR A 42 26.686 24.594 38.766 1.00 0.00 H new ATOM 0 HH TYR A 42 26.482 24.691 40.984 1.00 0.00 H new ATOM 580 N GLU A 43 22.281 22.757 33.606 1.00 0.00 N ATOM 581 CA GLU A 43 22.389 22.436 32.182 1.00 0.00 C ATOM 582 C GLU A 43 23.478 23.213 31.430 1.00 0.00 C ATOM 583 O GLU A 43 23.472 24.441 31.333 1.00 0.00 O ATOM 584 CB GLU A 43 21.113 22.683 31.407 1.00 0.00 C ATOM 585 CG GLU A 43 19.856 21.809 31.556 1.00 0.00 C ATOM 586 CD GLU A 43 18.612 22.585 31.075 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.569 22.916 29.869 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.697 22.855 31.877 1.00 0.00 O ATOM 0 H GLU A 43 22.529 23.721 33.828 1.00 0.00 H new ATOM 0 HA GLU A 43 22.637 21.375 32.217 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.807 23.704 31.633 1.00 0.00 H new ATOM 0 HB3 GLU A 43 21.383 22.658 30.351 1.00 0.00 H new ATOM 0 HG2 GLU A 43 19.970 20.893 30.976 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.730 21.514 32.598 1.00 0.00 H new ATOM 595 N CYS A 44 24.400 22.453 30.862 1.00 0.00 N ATOM 596 CA CYS A 44 25.506 22.930 30.049 1.00 0.00 C ATOM 597 C CYS A 44 25.026 23.137 28.602 1.00 0.00 C ATOM 598 O CYS A 44 24.762 22.191 27.861 1.00 0.00 O ATOM 599 CB CYS A 44 26.681 21.950 30.190 1.00 0.00 C ATOM 600 SG CYS A 44 27.286 21.783 31.897 1.00 0.00 S ATOM 0 H CYS A 44 24.397 21.438 30.960 1.00 0.00 H new ATOM 0 HA CYS A 44 25.866 23.902 30.387 1.00 0.00 H new ATOM 0 HB2 CYS A 44 26.372 20.970 29.825 1.00 0.00 H new ATOM 0 HB3 CYS A 44 27.501 22.284 29.554 1.00 0.00 H new ATOM 605 N CYS A 45 24.822 24.398 28.220 1.00 0.00 N ATOM 606 CA CYS A 45 24.423 24.803 26.870 1.00 0.00 C ATOM 607 C CYS A 45 25.580 25.549 26.215 1.00 0.00 C ATOM 608 O CYS A 45 26.604 25.845 26.824 1.00 0.00 O ATOM 609 CB CYS A 45 23.186 25.718 26.898 1.00 0.00 C ATOM 610 SG CYS A 45 21.696 25.052 27.675 1.00 0.00 S ATOM 0 H CYS A 45 24.932 25.187 28.857 1.00 0.00 H new ATOM 0 HA CYS A 45 24.170 23.907 26.304 1.00 0.00 H new ATOM 0 HB2 CYS A 45 23.456 26.639 27.415 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.941 25.989 25.871 1.00 0.00 H new ATOM 615 N LYS A 46 25.395 25.903 24.948 1.00 0.00 N ATOM 616 CA LYS A 46 26.378 26.667 24.168 1.00 0.00 C ATOM 617 C LYS A 46 25.742 27.737 23.274 1.00 0.00 C ATOM 618 O LYS A 46 24.517 27.761 23.127 1.00 0.00 O ATOM 619 CB LYS A 46 27.372 25.707 23.511 1.00 0.00 C ATOM 620 CG LYS A 46 27.151 25.407 22.051 1.00 0.00 C ATOM 621 CD LYS A 46 25.768 24.841 21.832 1.00 0.00 C ATOM 622 CE LYS A 46 24.920 25.794 21.019 1.00 0.00 C ATOM 623 NZ LYS A 46 23.550 25.835 21.581 1.00 0.00 N ATOM 0 H LYS A 46 24.552 25.668 24.423 1.00 0.00 H new ATOM 0 HA LYS A 46 26.978 27.288 24.834 1.00 0.00 H new ATOM 0 HB2 LYS A 46 28.374 26.121 23.627 1.00 0.00 H new ATOM 0 HB3 LYS A 46 27.351 24.766 24.060 1.00 0.00 H new ATOM 0 HG2 LYS A 46 27.275 26.317 21.464 1.00 0.00 H new ATOM 0 HG3 LYS A 46 27.901 24.697 21.702 1.00 0.00 H new ATOM 0 HD2 LYS A 46 25.840 23.882 21.318 1.00 0.00 H new ATOM 0 HD3 LYS A 46 25.291 24.652 22.794 1.00 0.00 H new ATOM 0 HE2 LYS A 46 25.360 26.791 21.032 1.00 0.00 H new ATOM 0 HE3 LYS A 46 24.888 25.473 19.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 22.856 25.779 20.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 23.415 25.031 22.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 23.416 26.724 22.103 1.00 0.00 H new ATOM 637 N GLN A 47 26.583 28.538 22.645 1.00 0.00 N ATOM 638 CA GLN A 47 26.290 29.605 21.682 1.00 0.00 C ATOM 639 C GLN A 47 27.523 29.873 20.823 1.00 0.00 C ATOM 640 O GLN A 47 28.637 29.820 21.379 1.00 0.00 O ATOM 641 CB GLN A 47 25.794 30.869 22.395 1.00 0.00 C ATOM 642 CG GLN A 47 24.290 31.021 22.245 1.00 0.00 C ATOM 643 CD GLN A 47 23.769 32.389 22.650 1.00 0.00 C ATOM 644 OE1 GLN A 47 24.471 33.278 23.119 1.00 0.00 O ATOM 645 NE2 GLN A 47 22.477 32.585 22.528 1.00 0.00 N ATOM 0 H GLN A 47 27.587 28.457 22.805 1.00 0.00 H new ATOM 0 HA GLN A 47 25.483 29.284 21.023 1.00 0.00 H new ATOM 0 HB2 GLN A 47 26.055 30.821 23.452 1.00 0.00 H new ATOM 0 HB3 GLN A 47 26.295 31.745 21.982 1.00 0.00 H new ATOM 0 HG2 GLN A 47 24.017 30.831 21.207 1.00 0.00 H new ATOM 0 HG3 GLN A 47 23.795 30.261 22.849 1.00 0.00 H new ATOM 0 HE21 GLN A 47 21.884 31.852 22.139 1.00 0.00 H new ATOM 0 HE22 GLN A 47 22.066 33.471 22.822 1.00 0.00 H new