USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 330 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 7 THR OG1 : rot -29:sc= 0.28 USER MOD Single : A 16 THR OG1 : rot 79:sc= 0.637 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.676 K(o=-0.68,f=-5.6!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -59:sc= 1.24 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 11.103 6.001 4.696 1.00 25.00 N ATOM 99 CA THR A 7 11.996 5.966 5.842 1.00 25.00 C ATOM 100 C THR A 7 11.863 7.296 6.557 1.00 25.00 C ATOM 101 O THR A 7 11.535 8.307 5.934 1.00 25.00 O ATOM 102 CB THR A 7 13.459 5.794 5.393 1.00 25.00 C ATOM 103 OG1 THR A 7 13.729 6.704 4.321 1.00 25.00 O ATOM 104 CG2 THR A 7 13.709 4.390 4.895 1.00 25.00 C ATOM 0 HA THR A 7 11.733 5.128 6.488 1.00 25.00 H new ATOM 0 HB THR A 7 14.106 5.992 6.247 1.00 25.00 H new ATOM 0 HG1 THR A 7 12.903 6.877 3.823 1.00 25.00 H new ATOM 0 HG21 THR A 7 14.749 4.294 4.584 1.00 25.00 H new ATOM 0 HG22 THR A 7 13.502 3.678 5.694 1.00 25.00 H new ATOM 0 HG23 THR A 7 13.056 4.183 4.047 1.00 25.00 H new ATOM 112 N LEU A 8 12.122 7.291 7.855 1.00 25.00 N ATOM 113 CA LEU A 8 12.056 8.495 8.675 1.00 25.00 C ATOM 114 C LEU A 8 13.250 8.566 9.565 1.00 25.00 C ATOM 115 O LEU A 8 13.719 7.558 10.078 1.00 25.00 O ATOM 116 CB LEU A 8 10.861 8.476 9.608 1.00 25.00 C ATOM 117 CG LEU A 8 9.482 8.424 8.997 1.00 25.00 C ATOM 118 CD1 LEU A 8 8.437 8.219 10.021 1.00 25.00 C ATOM 119 CD2 LEU A 8 9.175 9.697 8.204 1.00 25.00 C ATOM 0 H LEU A 8 12.384 6.452 8.372 1.00 25.00 H new ATOM 0 HA LEU A 8 11.994 9.336 7.984 1.00 25.00 H new ATOM 0 HB2 LEU A 8 10.966 7.614 10.267 1.00 25.00 H new ATOM 0 HB3 LEU A 8 10.914 9.366 10.236 1.00 25.00 H new ATOM 0 HG LEU A 8 9.475 7.572 8.317 1.00 25.00 H new ATOM 0 HD11 LEU A 8 7.459 8.187 9.541 1.00 25.00 H new ATOM 0 HD12 LEU A 8 8.617 7.278 10.541 1.00 25.00 H new ATOM 0 HD13 LEU A 8 8.463 9.040 10.737 1.00 25.00 H new ATOM 0 HD21 LEU A 8 8.175 9.627 7.777 1.00 25.00 H new ATOM 0 HD22 LEU A 8 9.227 10.560 8.867 1.00 25.00 H new ATOM 0 HD23 LEU A 8 9.905 9.811 7.402 1.00 25.00 H new ATOM 131 N CYS A 9 13.668 9.779 9.839 1.00 25.00 N ATOM 132 CA CYS A 9 14.770 10.000 10.763 1.00 25.00 C ATOM 133 C CYS A 9 14.651 11.366 11.423 1.00 25.00 C ATOM 134 O CYS A 9 13.984 12.263 10.904 1.00 25.00 O ATOM 135 CB CYS A 9 16.100 9.875 10.018 1.00 25.00 C ATOM 136 SG CYS A 9 17.361 8.935 10.943 1.00 25.00 S ATOM 0 H CYS A 9 13.268 10.629 9.441 1.00 25.00 H new ATOM 0 HA CYS A 9 14.731 9.244 11.547 1.00 25.00 H new ATOM 0 HB2 CYS A 9 15.926 9.389 9.058 1.00 25.00 H new ATOM 0 HB3 CYS A 9 16.484 10.873 9.805 1.00 25.00 H new ATOM 141 N GLY A 10 15.283 11.522 12.577 1.00 25.00 N ATOM 142 CA GLY A 10 15.240 12.794 13.280 1.00 25.00 C ATOM 143 C GLY A 10 13.823 13.238 13.594 1.00 25.00 C ATOM 144 O GLY A 10 12.975 12.439 14.001 1.00 25.00 O ATOM 0 H GLY A 10 15.825 10.793 13.041 1.00 25.00 H new ATOM 0 HA2 GLY A 10 15.805 12.712 14.208 1.00 25.00 H new ATOM 0 HA3 GLY A 10 15.730 13.556 12.675 1.00 25.00 H new ATOM 148 N GLY A 11 13.554 14.515 13.361 1.00 25.00 N ATOM 149 CA GLY A 11 12.236 15.074 13.624 1.00 25.00 C ATOM 150 C GLY A 11 11.123 14.499 12.766 1.00 25.00 C ATOM 151 O GLY A 11 9.967 14.555 13.157 1.00 25.00 O ATOM 0 H GLY A 11 14.230 15.183 12.991 1.00 25.00 H new ATOM 0 HA2 GLY A 11 11.989 14.911 14.673 1.00 25.00 H new ATOM 0 HA3 GLY A 11 12.276 16.152 13.470 1.00 25.00 H new ATOM 155 N GLU A 12 11.452 13.913 11.622 1.00 25.00 N ATOM 156 CA GLU A 12 10.429 13.313 10.759 1.00 25.00 C ATOM 157 C GLU A 12 9.802 12.136 11.492 1.00 25.00 C ATOM 158 O GLU A 12 8.590 11.911 11.452 1.00 25.00 O ATOM 159 CB GLU A 12 11.052 12.769 9.472 1.00 25.00 C ATOM 160 CG GLU A 12 11.851 13.760 8.641 1.00 25.00 C ATOM 161 CD GLU A 12 12.658 13.078 7.574 1.00 25.00 C ATOM 162 OE1 GLU A 12 13.088 11.958 7.687 1.00 25.00 O ATOM 163 OE2 GLU A 12 12.859 13.809 6.524 1.00 25.00 O ATOM 0 H GLU A 12 12.406 13.838 11.269 1.00 25.00 H new ATOM 0 HA GLU A 12 9.692 14.079 10.516 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.705 11.936 9.733 1.00 25.00 H new ATOM 0 HB3 GLU A 12 10.254 12.365 8.849 1.00 25.00 H new ATOM 0 HG2 GLU A 12 11.172 14.477 8.179 1.00 25.00 H new ATOM 0 HG3 GLU A 12 12.517 14.326 9.293 1.00 25.00 H new ATOM 170 N LEU A 13 10.659 11.372 12.154 1.00 25.00 N ATOM 171 CA LEU A 13 10.228 10.175 12.854 1.00 25.00 C ATOM 172 C LEU A 13 9.424 10.582 14.079 1.00 25.00 C ATOM 173 O LEU A 13 8.373 10.020 14.353 1.00 25.00 O ATOM 174 CB LEU A 13 11.449 9.328 13.232 1.00 25.00 C ATOM 175 CG LEU A 13 11.203 7.916 13.795 1.00 25.00 C ATOM 176 CD1 LEU A 13 10.115 7.143 13.040 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.519 7.145 13.741 1.00 25.00 C ATOM 0 H LEU A 13 11.659 11.562 12.220 1.00 25.00 H new ATOM 0 HA LEU A 13 9.592 9.567 12.211 1.00 25.00 H new ATOM 0 HB2 LEU A 13 12.075 9.229 12.345 1.00 25.00 H new ATOM 0 HB3 LEU A 13 12.027 9.885 13.969 1.00 25.00 H new ATOM 0 HG LEU A 13 10.845 8.022 14.819 1.00 25.00 H new ATOM 0 HD11 LEU A 13 9.992 6.157 13.488 1.00 25.00 H new ATOM 0 HD12 LEU A 13 9.173 7.689 13.100 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.405 7.033 11.995 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.368 6.140 14.136 1.00 25.00 H new ATOM 0 HD22 LEU A 13 12.862 7.082 12.708 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.268 7.662 14.341 1.00 25.00 H new ATOM 189 N VAL A 14 9.899 11.608 14.774 1.00 25.00 N ATOM 190 CA VAL A 14 9.206 12.135 15.954 1.00 25.00 C ATOM 191 C VAL A 14 7.814 12.635 15.588 1.00 25.00 C ATOM 192 O VAL A 14 6.853 12.309 16.266 1.00 25.00 O ATOM 193 CB VAL A 14 10.022 13.297 16.601 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.222 14.002 17.719 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.342 12.753 17.168 1.00 25.00 C ATOM 0 H VAL A 14 10.764 12.097 14.544 1.00 25.00 H new ATOM 0 HA VAL A 14 9.112 11.321 16.673 1.00 25.00 H new ATOM 0 HB VAL A 14 10.230 14.033 15.824 1.00 25.00 H new ATOM 0 HG11 VAL A 14 9.823 14.805 18.145 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.304 14.417 17.303 1.00 25.00 H new ATOM 0 HG13 VAL A 14 8.974 13.282 18.498 1.00 25.00 H new ATOM 0 HG21 VAL A 14 11.908 13.568 17.619 1.00 25.00 H new ATOM 0 HG22 VAL A 14 11.129 11.998 17.924 1.00 25.00 H new ATOM 0 HG23 VAL A 14 11.927 12.306 16.364 1.00 25.00 H new ATOM 205 N ASP A 15 7.696 13.388 14.504 1.00 25.00 N ATOM 206 CA ASP A 15 6.397 13.921 14.088 1.00 25.00 C ATOM 207 C ASP A 15 5.416 12.796 13.791 1.00 25.00 C ATOM 208 O ASP A 15 4.256 12.849 14.178 1.00 25.00 O ATOM 209 CB ASP A 15 6.553 14.790 12.842 1.00 25.00 C ATOM 210 CG ASP A 15 5.270 15.464 12.454 1.00 25.00 C ATOM 211 OD1 ASP A 15 4.663 16.201 13.164 1.00 25.00 O ATOM 212 OD2 ASP A 15 4.882 15.179 11.261 1.00 25.00 O ATOM 0 H ASP A 15 8.475 13.645 13.897 1.00 25.00 H new ATOM 0 HA ASP A 15 6.008 14.524 14.909 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.318 15.546 13.022 1.00 25.00 H new ATOM 0 HB3 ASP A 15 6.902 14.174 12.013 1.00 25.00 H new ATOM 217 N THR A 16 5.889 11.750 13.131 1.00 25.00 N ATOM 218 CA THR A 16 5.026 10.614 12.827 1.00 25.00 C ATOM 219 C THR A 16 4.627 9.867 14.105 1.00 25.00 C ATOM 220 O THR A 16 3.478 9.471 14.264 1.00 25.00 O ATOM 221 CB THR A 16 5.723 9.661 11.860 1.00 25.00 C ATOM 222 OG1 THR A 16 6.171 10.404 10.721 1.00 25.00 O ATOM 223 CG2 THR A 16 4.783 8.584 11.378 1.00 25.00 C ATOM 0 H THR A 16 6.849 11.662 12.799 1.00 25.00 H new ATOM 0 HA THR A 16 4.120 10.997 12.357 1.00 25.00 H new ATOM 0 HB THR A 16 6.557 9.194 12.384 1.00 25.00 H new ATOM 0 HG1 THR A 16 6.994 10.885 10.948 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.310 7.922 10.691 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.421 8.009 12.230 1.00 25.00 H new ATOM 0 HG23 THR A 16 3.938 9.042 10.864 1.00 25.00 H new ATOM 231 N LEU A 17 5.557 9.712 15.035 1.00 25.00 N ATOM 232 CA LEU A 17 5.254 9.065 16.316 1.00 25.00 C ATOM 233 C LEU A 17 4.230 9.872 17.111 1.00 25.00 C ATOM 234 O LEU A 17 3.328 9.306 17.717 1.00 25.00 O ATOM 235 CB LEU A 17 6.538 8.877 17.127 1.00 25.00 C ATOM 236 CG LEU A 17 7.378 7.671 16.675 1.00 25.00 C ATOM 237 CD1 LEU A 17 8.842 7.895 16.944 1.00 25.00 C ATOM 238 CD2 LEU A 17 6.916 6.387 17.375 1.00 25.00 C ATOM 0 H LEU A 17 6.524 10.021 14.934 1.00 25.00 H new ATOM 0 HA LEU A 17 4.820 8.086 16.111 1.00 25.00 H new ATOM 0 HB2 LEU A 17 7.143 9.780 17.049 1.00 25.00 H new ATOM 0 HB3 LEU A 17 6.279 8.756 18.179 1.00 25.00 H new ATOM 0 HG LEU A 17 7.233 7.560 15.600 1.00 25.00 H new ATOM 0 HD11 LEU A 17 9.410 7.025 16.614 1.00 25.00 H new ATOM 0 HD12 LEU A 17 9.181 8.777 16.401 1.00 25.00 H new ATOM 0 HD13 LEU A 17 8.997 8.045 18.012 1.00 25.00 H new ATOM 0 HD21 LEU A 17 7.526 5.549 17.038 1.00 25.00 H new ATOM 0 HD22 LEU A 17 7.022 6.502 18.454 1.00 25.00 H new ATOM 0 HD23 LEU A 17 5.871 6.196 17.132 1.00 25.00 H new ATOM 250 N GLN A 18 4.320 11.192 17.055 1.00 25.00 N ATOM 251 CA GLN A 18 3.332 12.050 17.709 1.00 25.00 C ATOM 252 C GLN A 18 1.967 11.887 17.046 1.00 25.00 C ATOM 253 O GLN A 18 0.948 11.922 17.712 1.00 25.00 O ATOM 254 CB GLN A 18 3.767 13.518 17.643 1.00 25.00 C ATOM 255 CG GLN A 18 4.965 13.831 18.530 1.00 25.00 C ATOM 256 CD GLN A 18 5.513 15.227 18.323 1.00 25.00 C ATOM 257 OE1 GLN A 18 5.640 15.702 17.210 1.00 25.00 O ATOM 258 NE2 GLN A 18 5.876 15.872 19.399 1.00 25.00 N ATOM 0 H GLN A 18 5.061 11.695 16.567 1.00 25.00 H new ATOM 0 HA GLN A 18 3.259 11.751 18.755 1.00 25.00 H new ATOM 0 HB2 GLN A 18 4.011 13.771 16.611 1.00 25.00 H new ATOM 0 HB3 GLN A 18 2.930 14.151 17.937 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.676 13.712 19.574 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.754 13.105 18.333 1.00 25.00 H new ATOM 0 HE21 GLN A 18 5.755 15.443 20.316 1.00 25.00 H new ATOM 0 HE22 GLN A 18 6.281 16.805 19.322 1.00 25.00 H new ATOM 267 N PHE A 19 1.942 11.679 15.739 1.00 25.00 N ATOM 268 CA PHE A 19 0.678 11.499 15.029 1.00 25.00 C ATOM 269 C PHE A 19 -0.019 10.173 15.373 1.00 25.00 C ATOM 270 O PHE A 19 -1.211 10.157 15.654 1.00 25.00 O ATOM 271 CB PHE A 19 0.911 11.579 13.517 1.00 25.00 C ATOM 272 CG PHE A 19 -0.356 11.518 12.710 1.00 25.00 C ATOM 273 CD1 PHE A 19 -0.805 10.295 12.174 1.00 25.00 C ATOM 274 CD2 PHE A 19 -1.117 12.682 12.490 1.00 25.00 C ATOM 275 CE1 PHE A 19 -2.005 10.232 11.423 1.00 25.00 C ATOM 276 CE2 PHE A 19 -2.318 12.631 11.740 1.00 25.00 C ATOM 277 CZ PHE A 19 -2.762 11.403 11.206 1.00 25.00 C ATOM 0 H PHE A 19 2.773 11.630 15.149 1.00 25.00 H new ATOM 0 HA PHE A 19 0.018 12.303 15.353 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.434 12.507 13.287 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.565 10.761 13.214 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -0.229 9.396 12.337 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -0.782 13.624 12.897 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -2.340 9.289 11.017 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -2.893 13.531 11.577 1.00 25.00 H new ATOM 0 HZ PHE A 19 -3.677 11.359 10.634 1.00 25.00 H new ATOM 287 N VAL A 20 0.708 9.060 15.340 1.00 25.00 N ATOM 288 CA VAL A 20 0.081 7.740 15.552 1.00 25.00 C ATOM 289 C VAL A 20 -0.268 7.469 17.023 1.00 25.00 C ATOM 290 O VAL A 20 -1.057 6.572 17.324 1.00 25.00 O ATOM 291 CB VAL A 20 0.974 6.577 15.044 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.360 6.799 13.594 1.00 25.00 C ATOM 293 CG2 VAL A 20 2.206 6.430 15.884 1.00 25.00 C ATOM 0 H VAL A 20 1.714 9.034 15.172 1.00 25.00 H new ATOM 0 HA VAL A 20 -0.841 7.778 14.971 1.00 25.00 H new ATOM 0 HB VAL A 20 0.396 5.656 15.122 1.00 25.00 H new ATOM 0 HG11 VAL A 20 1.986 5.974 13.254 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.460 6.848 12.981 1.00 25.00 H new ATOM 0 HG13 VAL A 20 1.912 7.735 13.504 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.810 5.607 15.502 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.784 7.353 15.846 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.921 6.223 16.915 1.00 25.00 H new ATOM 303 N CYS A 21 0.364 8.208 17.928 1.00 25.00 N ATOM 304 CA CYS A 21 0.156 8.018 19.377 1.00 25.00 C ATOM 305 C CYS A 21 -0.625 9.153 20.040 1.00 25.00 C ATOM 306 O CYS A 21 -1.089 9.024 21.182 1.00 25.00 O ATOM 307 CB CYS A 21 1.503 7.917 20.096 1.00 25.00 C ATOM 308 SG CYS A 21 2.623 6.639 19.443 1.00 25.00 S ATOM 0 H CYS A 21 1.027 8.947 17.694 1.00 25.00 H new ATOM 0 HA CYS A 21 -0.426 7.100 19.466 1.00 25.00 H new ATOM 0 HB2 CYS A 21 2.004 8.883 20.037 1.00 25.00 H new ATOM 0 HB3 CYS A 21 1.321 7.716 21.152 1.00 25.00 H new ATOM 313 N GLY A 22 -0.705 10.285 19.364 1.00 25.00 N ATOM 314 CA GLY A 22 -1.300 11.465 19.958 1.00 25.00 C ATOM 315 C GLY A 22 -0.403 12.021 21.051 1.00 25.00 C ATOM 316 O GLY A 22 0.760 11.640 21.197 1.00 25.00 O ATOM 0 H GLY A 22 -0.367 10.411 18.410 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -1.462 12.223 19.192 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -2.277 11.217 20.372 1.00 25.00 H new ATOM 320 N ASP A 23 -0.977 12.888 21.871 1.00 25.00 N ATOM 321 CA ASP A 23 -0.276 13.513 23.003 1.00 25.00 C ATOM 322 C ASP A 23 0.058 12.512 24.124 1.00 25.00 C ATOM 323 O ASP A 23 0.556 12.870 25.178 1.00 25.00 O ATOM 324 CB ASP A 23 -1.158 14.627 23.569 1.00 25.00 C ATOM 325 CG ASP A 23 -0.425 15.502 24.566 1.00 25.00 C ATOM 326 OD1 ASP A 23 -0.944 15.657 25.694 1.00 25.00 O ATOM 327 OD2 ASP A 23 0.657 16.020 24.234 1.00 25.00 O ATOM 0 H ASP A 23 -1.948 13.185 21.777 1.00 25.00 H new ATOM 0 HA ASP A 23 0.670 13.905 22.631 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -1.526 15.245 22.750 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -2.030 14.185 24.051 1.00 25.00 H new ATOM 332 N ARG A 24 -0.304 11.253 23.933 1.00 25.00 N ATOM 333 CA ARG A 24 -0.124 10.239 24.974 1.00 25.00 C ATOM 334 C ARG A 24 1.304 9.706 25.015 1.00 25.00 C ATOM 335 O ARG A 24 1.685 9.012 25.951 1.00 25.00 O ATOM 336 CB ARG A 24 -1.144 9.119 24.791 1.00 25.00 C ATOM 337 CG ARG A 24 -2.618 9.614 24.726 1.00 25.00 C ATOM 338 CD ARG A 24 -3.113 10.326 26.020 1.00 25.00 C ATOM 339 NE ARG A 24 -2.609 11.711 26.176 1.00 25.00 N ATOM 340 CZ ARG A 24 -3.011 12.579 27.099 1.00 25.00 C ATOM 341 NH1 ARG A 24 -3.945 12.287 27.972 1.00 25.00 N ATOM 342 NH2 ARG A 24 -2.471 13.760 27.155 1.00 25.00 N ATOM 0 H ARG A 24 -0.724 10.904 23.071 1.00 25.00 H new ATOM 0 HA ARG A 24 -0.299 10.710 25.942 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -0.912 8.576 23.875 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -1.044 8.412 25.614 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -2.722 10.300 23.885 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -3.267 8.762 24.524 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -4.203 10.345 26.018 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -2.806 9.739 26.886 1.00 25.00 H new ATOM 0 HE ARG A 24 -1.894 12.024 25.520 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -4.388 11.368 27.957 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -4.228 12.978 28.666 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -1.741 14.019 26.492 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -2.778 14.428 27.862 1.00 25.00 H new ATOM 356 N GLY A 25 2.102 10.096 24.034 1.00 25.00 N ATOM 357 CA GLY A 25 3.525 9.805 24.068 1.00 25.00 C ATOM 358 C GLY A 25 3.930 8.476 23.473 1.00 25.00 C ATOM 359 O GLY A 25 3.101 7.652 23.084 1.00 25.00 O ATOM 0 H GLY A 25 1.791 10.611 23.210 1.00 25.00 H new ATOM 0 HA2 GLY A 25 4.053 10.597 23.538 1.00 25.00 H new ATOM 0 HA3 GLY A 25 3.860 9.837 25.105 1.00 25.00 H new ATOM 363 N PHE A 26 5.237 8.289 23.374 1.00 25.00 N ATOM 364 CA PHE A 26 5.819 7.121 22.732 1.00 25.00 C ATOM 365 C PHE A 26 7.229 6.905 23.253 1.00 25.00 C ATOM 366 O PHE A 26 7.805 7.770 23.913 1.00 25.00 O ATOM 367 CB PHE A 26 5.874 7.349 21.219 1.00 25.00 C ATOM 368 CG PHE A 26 6.585 8.615 20.833 1.00 25.00 C ATOM 369 CD1 PHE A 26 7.975 8.621 20.614 1.00 25.00 C ATOM 370 CD2 PHE A 26 5.866 9.817 20.697 1.00 25.00 C ATOM 371 CE1 PHE A 26 8.646 9.819 20.272 1.00 25.00 C ATOM 372 CE2 PHE A 26 6.526 11.016 20.359 1.00 25.00 C ATOM 373 CZ PHE A 26 7.919 11.016 20.150 1.00 25.00 C ATOM 0 H PHE A 26 5.927 8.946 23.738 1.00 25.00 H new ATOM 0 HA PHE A 26 5.209 6.245 22.952 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.374 6.502 20.749 1.00 25.00 H new ATOM 0 HB3 PHE A 26 4.858 7.377 20.826 1.00 25.00 H new ATOM 0 HD1 PHE A 26 8.535 7.702 20.708 1.00 25.00 H new ATOM 0 HD2 PHE A 26 4.797 9.821 20.853 1.00 25.00 H new ATOM 0 HE1 PHE A 26 9.713 9.814 20.105 1.00 25.00 H new ATOM 0 HE2 PHE A 26 5.964 11.933 20.260 1.00 25.00 H new ATOM 0 HZ PHE A 26 8.428 11.934 19.896 1.00 25.00 H new ATOM 383 N TYR A 27 7.794 5.764 22.906 1.00 25.00 N ATOM 384 CA TYR A 27 9.172 5.431 23.222 1.00 25.00 C ATOM 385 C TYR A 27 9.960 5.493 21.925 1.00 25.00 C ATOM 386 O TYR A 27 9.382 5.379 20.856 1.00 25.00 O ATOM 387 CB TYR A 27 9.241 4.009 23.768 1.00 25.00 C ATOM 388 CG TYR A 27 8.463 3.780 25.045 1.00 25.00 C ATOM 389 CD1 TYR A 27 7.180 3.184 25.020 1.00 25.00 C ATOM 390 CD2 TYR A 27 9.010 4.138 26.294 1.00 25.00 C ATOM 391 CE1 TYR A 27 6.469 2.940 26.224 1.00 25.00 C ATOM 392 CE2 TYR A 27 8.297 3.898 27.497 1.00 25.00 C ATOM 393 CZ TYR A 27 7.038 3.295 27.450 1.00 25.00 C ATOM 394 OH TYR A 27 6.365 3.057 28.619 1.00 25.00 O ATOM 0 H TYR A 27 7.304 5.033 22.391 1.00 25.00 H new ATOM 0 HA TYR A 27 9.573 6.121 23.965 1.00 25.00 H new ATOM 0 HB2 TYR A 27 8.870 3.324 23.006 1.00 25.00 H new ATOM 0 HB3 TYR A 27 10.286 3.753 23.945 1.00 25.00 H new ATOM 0 HD1 TYR A 27 6.736 2.912 24.074 1.00 25.00 H new ATOM 0 HD2 TYR A 27 9.985 4.601 26.336 1.00 25.00 H new ATOM 0 HE1 TYR A 27 5.492 2.482 26.193 1.00 25.00 H new ATOM 0 HE2 TYR A 27 8.727 4.181 28.447 1.00 25.00 H new ATOM 0 HH TYR A 27 6.906 3.365 29.376 1.00 25.00 H new ATOM 404 N PHE A 28 11.283 5.593 22.001 1.00 25.00 N ATOM 405 CA PHE A 28 12.091 5.505 20.794 1.00 25.00 C ATOM 406 C PHE A 28 12.720 4.148 20.861 1.00 25.00 C ATOM 407 O PHE A 28 12.768 3.414 19.899 1.00 25.00 O ATOM 408 CB PHE A 28 13.178 6.582 20.758 1.00 25.00 C ATOM 409 CG PHE A 28 13.162 7.409 19.499 1.00 25.00 C ATOM 410 CD1 PHE A 28 12.063 8.239 19.207 1.00 25.00 C ATOM 411 CD2 PHE A 28 14.237 7.355 18.590 1.00 25.00 C ATOM 412 CE1 PHE A 28 12.032 9.012 18.019 1.00 25.00 C ATOM 413 CE2 PHE A 28 14.219 8.133 17.400 1.00 25.00 C ATOM 414 CZ PHE A 28 13.111 8.958 17.115 1.00 25.00 C ATOM 0 H PHE A 28 11.807 5.732 22.865 1.00 25.00 H new ATOM 0 HA PHE A 28 11.486 5.655 19.899 1.00 25.00 H new ATOM 0 HB2 PHE A 28 13.055 7.241 21.618 1.00 25.00 H new ATOM 0 HB3 PHE A 28 14.153 6.106 20.859 1.00 25.00 H new ATOM 0 HD1 PHE A 28 11.233 8.287 19.897 1.00 25.00 H new ATOM 0 HD2 PHE A 28 15.083 6.717 18.799 1.00 25.00 H new ATOM 0 HE1 PHE A 28 11.181 9.642 17.807 1.00 25.00 H new ATOM 0 HE2 PHE A 28 15.053 8.092 16.715 1.00 25.00 H new ATOM 0 HZ PHE A 28 13.090 9.545 16.209 1.00 25.00 H new ATOM 424 N ASN A 29 13.207 3.831 22.044 1.00 25.00 N ATOM 425 CA ASN A 29 13.948 2.611 22.287 1.00 25.00 C ATOM 426 C ASN A 29 13.549 1.924 23.578 1.00 25.00 C ATOM 427 O ASN A 29 14.309 1.162 24.150 1.00 25.00 O ATOM 428 CB ASN A 29 15.435 2.937 22.283 1.00 25.00 C ATOM 429 CG ASN A 29 15.842 3.952 23.334 1.00 25.00 C ATOM 430 OD1 ASN A 29 15.025 4.660 23.917 1.00 25.00 O ATOM 431 ND2 ASN A 29 17.118 4.063 23.538 1.00 25.00 N ATOM 0 H ASN A 29 13.098 4.419 22.871 1.00 25.00 H new ATOM 0 HA ASN A 29 13.712 1.905 21.490 1.00 25.00 H new ATOM 0 HB2 ASN A 29 15.999 2.018 22.441 1.00 25.00 H new ATOM 0 HB3 ASN A 29 15.712 3.316 21.299 1.00 25.00 H new ATOM 0 HD21 ASN A 29 17.470 4.755 24.200 1.00 25.00 H new ATOM 0 HD22 ASN A 29 17.769 3.459 23.037 1.00 25.00 H new ATOM 438 N ARG A 30 12.309 2.174 23.983 1.00 25.00 N ATOM 439 CA ARG A 30 11.668 1.495 25.126 1.00 25.00 C ATOM 440 C ARG A 30 12.559 1.350 26.355 1.00 25.00 C ATOM 441 O ARG A 30 12.769 0.252 26.851 1.00 25.00 O ATOM 442 CB ARG A 30 11.196 0.123 24.658 1.00 25.00 C ATOM 443 CG ARG A 30 10.569 0.220 23.303 1.00 25.00 C ATOM 444 CD ARG A 30 9.690 -0.954 22.962 1.00 25.00 C ATOM 445 NE ARG A 30 10.465 -2.199 22.840 1.00 25.00 N ATOM 446 CZ ARG A 30 10.018 -3.324 22.291 1.00 25.00 C ATOM 447 NH1 ARG A 30 8.816 -3.425 21.776 1.00 25.00 N ATOM 448 NH2 ARG A 30 10.802 -4.365 22.256 1.00 25.00 N ATOM 0 H ARG A 30 11.706 2.860 23.529 1.00 25.00 H new ATOM 0 HA ARG A 30 10.837 2.122 25.449 1.00 25.00 H new ATOM 0 HB2 ARG A 30 12.039 -0.567 24.627 1.00 25.00 H new ATOM 0 HB3 ARG A 30 10.477 -0.283 25.370 1.00 25.00 H new ATOM 0 HG2 ARG A 30 9.978 1.134 23.250 1.00 25.00 H new ATOM 0 HG3 ARG A 30 11.355 0.305 22.553 1.00 25.00 H new ATOM 0 HD2 ARG A 30 8.928 -1.074 23.732 1.00 25.00 H new ATOM 0 HD3 ARG A 30 9.168 -0.757 22.026 1.00 25.00 H new ATOM 0 HE ARG A 30 11.418 -2.199 23.204 1.00 25.00 H new ATOM 0 HH11 ARG A 30 8.187 -2.622 21.788 1.00 25.00 H new ATOM 0 HH12 ARG A 30 8.510 -4.306 21.364 1.00 25.00 H new ATOM 0 HH21 ARG A 30 11.743 -4.308 22.646 1.00 25.00 H new ATOM 0 HH22 ARG A 30 10.475 -5.236 21.838 1.00 25.00 H new ATOM 462 N PRO A 31 13.125 2.468 26.834 1.00 25.00 N ATOM 463 CA PRO A 31 14.143 2.280 27.867 1.00 25.00 C ATOM 464 C PRO A 31 13.586 1.953 29.237 1.00 25.00 C ATOM 465 O PRO A 31 14.234 1.323 30.067 1.00 25.00 O ATOM 466 CB PRO A 31 14.833 3.635 27.898 1.00 25.00 C ATOM 467 CG PRO A 31 13.788 4.616 27.489 1.00 25.00 C ATOM 468 CD PRO A 31 12.988 3.884 26.442 1.00 25.00 C ATOM 0 HA PRO A 31 14.787 1.432 27.636 1.00 25.00 H new ATOM 0 HB2 PRO A 31 15.215 3.859 28.894 1.00 25.00 H new ATOM 0 HB3 PRO A 31 15.684 3.659 27.217 1.00 25.00 H new ATOM 0 HG2 PRO A 31 13.165 4.910 28.334 1.00 25.00 H new ATOM 0 HG3 PRO A 31 14.232 5.527 27.087 1.00 25.00 H new ATOM 0 HD2 PRO A 31 11.945 4.201 26.439 1.00 25.00 H new ATOM 0 HD3 PRO A 31 13.378 4.063 25.440 1.00 25.00 H new ATOM 662 N GLY A 43 16.063 0.720 18.736 1.00 25.00 N ATOM 663 CA GLY A 43 14.658 1.089 18.750 1.00 25.00 C ATOM 664 C GLY A 43 14.058 1.410 17.394 1.00 25.00 C ATOM 665 O GLY A 43 14.526 0.933 16.371 1.00 25.00 O ATOM 0 HA2 GLY A 43 14.090 0.273 19.196 1.00 25.00 H new ATOM 0 HA3 GLY A 43 14.534 1.956 19.398 1.00 25.00 H new ATOM 669 N ILE A 44 13.026 2.245 17.402 1.00 25.00 N ATOM 670 CA ILE A 44 12.288 2.648 16.199 1.00 25.00 C ATOM 671 C ILE A 44 13.200 3.278 15.148 1.00 25.00 C ATOM 672 O ILE A 44 12.969 3.144 13.959 1.00 25.00 O ATOM 673 CB ILE A 44 11.147 3.655 16.588 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.223 3.952 15.400 1.00 25.00 C ATOM 675 CG2 ILE A 44 11.726 4.994 17.091 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.216 2.865 15.081 1.00 25.00 C ATOM 0 H ILE A 44 12.668 2.671 18.257 1.00 25.00 H new ATOM 0 HA ILE A 44 11.857 1.748 15.761 1.00 25.00 H new ATOM 0 HB ILE A 44 10.577 3.175 17.383 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.684 4.877 15.602 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.837 4.127 14.517 1.00 25.00 H new ATOM 0 HG21 ILE A 44 10.910 5.668 17.352 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.344 4.815 17.971 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.333 5.446 16.306 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.611 3.169 14.227 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.742 1.941 14.842 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.570 2.703 15.944 1.00 25.00 H new ATOM 688 N VAL A 45 14.267 3.924 15.581 1.00 25.00 N ATOM 689 CA VAL A 45 15.216 4.520 14.653 1.00 25.00 C ATOM 690 C VAL A 45 15.850 3.440 13.765 1.00 25.00 C ATOM 691 O VAL A 45 16.070 3.665 12.586 1.00 25.00 O ATOM 692 CB VAL A 45 16.278 5.376 15.405 1.00 25.00 C ATOM 693 CG1 VAL A 45 17.059 4.539 16.422 1.00 25.00 C ATOM 694 CG2 VAL A 45 17.219 6.071 14.416 1.00 25.00 C ATOM 0 H VAL A 45 14.500 4.050 16.566 1.00 25.00 H new ATOM 0 HA VAL A 45 14.679 5.204 13.995 1.00 25.00 H new ATOM 0 HB VAL A 45 15.747 6.147 15.962 1.00 25.00 H new ATOM 0 HG11 VAL A 45 17.791 5.170 16.927 1.00 25.00 H new ATOM 0 HG12 VAL A 45 16.370 4.123 17.157 1.00 25.00 H new ATOM 0 HG13 VAL A 45 17.573 3.728 15.907 1.00 25.00 H new ATOM 0 HG21 VAL A 45 17.951 6.663 14.965 1.00 25.00 H new ATOM 0 HG22 VAL A 45 17.734 5.321 13.816 1.00 25.00 H new ATOM 0 HG23 VAL A 45 16.641 6.725 13.762 1.00 25.00 H new ATOM 704 N GLU A 46 16.059 2.240 14.279 1.00 25.00 N ATOM 705 CA GLU A 46 16.602 1.174 13.443 1.00 25.00 C ATOM 706 C GLU A 46 15.530 0.663 12.506 1.00 25.00 C ATOM 707 O GLU A 46 15.811 0.279 11.384 1.00 25.00 O ATOM 708 CB GLU A 46 17.143 0.023 14.275 1.00 25.00 C ATOM 709 CG GLU A 46 18.180 0.448 15.284 1.00 25.00 C ATOM 710 CD GLU A 46 19.037 -0.718 15.746 1.00 25.00 C ATOM 711 OE1 GLU A 46 18.577 -1.881 15.652 1.00 25.00 O ATOM 712 OE2 GLU A 46 20.116 -0.465 16.310 1.00 25.00 O ATOM 0 H GLU A 46 15.868 1.979 15.246 1.00 25.00 H new ATOM 0 HA GLU A 46 17.431 1.591 12.870 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.316 -0.459 14.796 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.578 -0.723 13.610 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.818 1.216 14.846 1.00 25.00 H new ATOM 0 HG3 GLU A 46 17.685 0.898 16.145 1.00 25.00 H new ATOM 719 N GLU A 47 14.290 0.687 12.969 1.00 25.00 N ATOM 720 CA GLU A 47 13.172 0.190 12.178 1.00 25.00 C ATOM 721 C GLU A 47 12.805 1.136 11.033 1.00 25.00 C ATOM 722 O GLU A 47 12.340 0.687 9.998 1.00 25.00 O ATOM 723 CB GLU A 47 11.945 -0.013 13.077 1.00 25.00 C ATOM 724 CG GLU A 47 12.165 -0.998 14.232 1.00 25.00 C ATOM 725 CD GLU A 47 12.436 -2.398 13.759 1.00 25.00 C ATOM 726 OE1 GLU A 47 13.470 -2.971 13.945 1.00 25.00 O ATOM 727 OE2 GLU A 47 11.423 -2.948 13.163 1.00 25.00 O ATOM 0 H GLU A 47 14.031 1.045 13.888 1.00 25.00 H new ATOM 0 HA GLU A 47 13.484 -0.759 11.742 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.647 0.951 13.489 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.116 -0.368 12.465 1.00 25.00 H new ATOM 0 HG2 GLU A 47 13.002 -0.656 14.840 1.00 25.00 H new ATOM 0 HG3 GLU A 47 11.284 -1.000 14.874 1.00 25.00 H new ATOM 734 N CYS A 48 12.967 2.437 11.243 1.00 25.00 N ATOM 735 CA CYS A 48 12.521 3.441 10.270 1.00 25.00 C ATOM 736 C CYS A 48 13.613 4.259 9.580 1.00 25.00 C ATOM 737 O CYS A 48 13.341 4.868 8.559 1.00 25.00 O ATOM 738 CB CYS A 48 11.572 4.421 10.956 1.00 25.00 C ATOM 739 SG CYS A 48 10.035 3.664 11.568 1.00 25.00 S ATOM 0 H CYS A 48 13.404 2.827 12.078 1.00 25.00 H new ATOM 0 HA CYS A 48 12.048 2.854 9.482 1.00 25.00 H new ATOM 0 HB2 CYS A 48 12.092 4.888 11.792 1.00 25.00 H new ATOM 0 HB3 CYS A 48 11.318 5.216 10.254 1.00 25.00 H new ATOM 744 N CYS A 49 14.820 4.307 10.129 1.00 25.00 N ATOM 745 CA CYS A 49 15.906 5.085 9.511 1.00 25.00 C ATOM 746 C CYS A 49 16.932 4.143 8.882 1.00 25.00 C ATOM 747 O CYS A 49 17.367 4.350 7.758 1.00 25.00 O ATOM 748 CB CYS A 49 16.571 6.008 10.544 1.00 25.00 C ATOM 749 SG CYS A 49 17.666 7.271 9.812 1.00 25.00 S ATOM 0 H CYS A 49 15.078 3.826 10.990 1.00 25.00 H new ATOM 0 HA CYS A 49 15.484 5.713 8.726 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.794 6.507 11.124 1.00 25.00 H new ATOM 0 HB3 CYS A 49 17.149 5.400 11.241 1.00 25.00 H new ATOM 754 N PHE A 50 17.281 3.080 9.596 1.00 25.00 N ATOM 755 CA PHE A 50 18.216 2.079 9.069 1.00 25.00 C ATOM 756 C PHE A 50 17.463 1.017 8.261 1.00 25.00 C ATOM 757 O PHE A 50 18.076 0.200 7.564 1.00 25.00 O ATOM 758 CB PHE A 50 18.982 1.400 10.209 1.00 25.00 C ATOM 759 CG PHE A 50 19.900 2.329 10.969 1.00 25.00 C ATOM 760 CD1 PHE A 50 21.270 2.394 10.653 1.00 25.00 C ATOM 761 CD2 PHE A 50 19.408 3.132 12.016 1.00 25.00 C ATOM 762 CE1 PHE A 50 22.140 3.247 11.381 1.00 25.00 C ATOM 763 CE2 PHE A 50 20.262 3.976 12.749 1.00 25.00 C ATOM 764 CZ PHE A 50 21.628 4.039 12.432 1.00 25.00 C ATOM 0 H PHE A 50 16.936 2.884 10.536 1.00 25.00 H new ATOM 0 HA PHE A 50 18.925 2.592 8.419 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.266 0.963 10.905 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.570 0.579 9.800 1.00 25.00 H new ATOM 0 HD1 PHE A 50 21.663 1.789 9.849 1.00 25.00 H new ATOM 0 HD2 PHE A 50 18.357 3.099 12.261 1.00 25.00 H new ATOM 0 HE1 PHE A 50 23.190 3.290 11.132 1.00 25.00 H new ATOM 0 HE2 PHE A 50 19.867 4.576 13.556 1.00 25.00 H new ATOM 0 HZ PHE A 50 22.285 4.690 12.990 1.00 25.00 H new ATOM 774 N ARG A 51 16.140 1.025 8.372 1.00 25.00 N ATOM 775 CA ARG A 51 15.254 0.105 7.646 1.00 25.00 C ATOM 776 C ARG A 51 14.021 0.891 7.262 1.00 25.00 C ATOM 777 O ARG A 51 13.881 2.035 7.657 1.00 25.00 O ATOM 778 CB ARG A 51 14.833 -1.090 8.522 1.00 25.00 C ATOM 779 CG ARG A 51 15.937 -2.058 8.843 1.00 25.00 C ATOM 780 CD ARG A 51 16.360 -2.807 7.601 1.00 25.00 C ATOM 781 NE ARG A 51 17.811 -2.686 7.391 1.00 25.00 N ATOM 782 CZ ARG A 51 18.591 -3.582 6.801 1.00 25.00 C ATOM 783 NH1 ARG A 51 18.131 -4.718 6.337 1.00 25.00 N ATOM 784 NH2 ARG A 51 19.862 -3.324 6.676 1.00 25.00 N ATOM 0 H ARG A 51 15.639 1.677 8.976 1.00 25.00 H new ATOM 0 HA ARG A 51 15.776 -0.293 6.776 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.420 -0.710 9.456 1.00 25.00 H new ATOM 0 HB3 ARG A 51 14.032 -1.629 8.016 1.00 25.00 H new ATOM 0 HG2 ARG A 51 16.790 -1.522 9.260 1.00 25.00 H new ATOM 0 HG3 ARG A 51 15.601 -2.763 9.604 1.00 25.00 H new ATOM 0 HD2 ARG A 51 16.087 -3.858 7.693 1.00 25.00 H new ATOM 0 HD3 ARG A 51 15.828 -2.415 6.734 1.00 25.00 H new ATOM 0 HE ARG A 51 18.259 -1.835 7.730 1.00 25.00 H new ATOM 0 HH11 ARG A 51 17.139 -4.940 6.423 1.00 25.00 H new ATOM 0 HH12 ARG A 51 18.765 -5.380 5.890 1.00 25.00 H new ATOM 0 HH21 ARG A 51 20.241 -2.445 7.029 1.00 25.00 H new ATOM 0 HH22 ARG A 51 20.478 -4.001 6.225 1.00 25.00 H new ATOM 798 N SER A 52 13.133 0.269 6.507 1.00 25.00 N ATOM 799 CA SER A 52 11.867 0.895 6.120 1.00 25.00 C ATOM 800 C SER A 52 10.786 0.441 7.099 1.00 25.00 C ATOM 801 O SER A 52 10.810 -0.703 7.552 1.00 25.00 O ATOM 802 CB SER A 52 11.492 0.476 4.698 1.00 25.00 C ATOM 803 OG SER A 52 10.367 1.191 4.218 1.00 25.00 O ATOM 0 H SER A 52 13.261 -0.676 6.144 1.00 25.00 H new ATOM 0 HA SER A 52 11.963 1.980 6.147 1.00 25.00 H new ATOM 0 HB2 SER A 52 12.340 0.644 4.034 1.00 25.00 H new ATOM 0 HB3 SER A 52 11.279 -0.593 4.678 1.00 25.00 H new ATOM 0 HG SER A 52 10.158 0.898 3.306 1.00 25.00 H new ATOM 809 N CYS A 53 9.828 1.309 7.390 1.00 25.00 N ATOM 810 CA CYS A 53 8.730 0.980 8.302 1.00 25.00 C ATOM 811 C CYS A 53 7.448 1.619 7.784 1.00 25.00 C ATOM 812 O CYS A 53 7.491 2.461 6.892 1.00 25.00 O ATOM 813 CB CYS A 53 9.034 1.497 9.710 1.00 25.00 C ATOM 814 SG CYS A 53 8.966 3.307 9.881 1.00 25.00 S ATOM 0 H CYS A 53 9.785 2.254 7.008 1.00 25.00 H new ATOM 0 HA CYS A 53 8.612 -0.103 8.349 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.324 1.052 10.408 1.00 25.00 H new ATOM 0 HB3 CYS A 53 10.026 1.154 10.003 1.00 25.00 H new ATOM 819 N ASP A 54 6.319 1.241 8.364 1.00 25.00 N ATOM 820 CA ASP A 54 5.030 1.839 8.016 1.00 25.00 C ATOM 821 C ASP A 54 4.376 2.282 9.320 1.00 25.00 C ATOM 822 O ASP A 54 4.855 1.915 10.399 1.00 25.00 O ATOM 823 CB ASP A 54 4.146 0.841 7.262 1.00 25.00 C ATOM 824 CG ASP A 54 3.332 1.510 6.158 1.00 25.00 C ATOM 825 OD1 ASP A 54 2.835 2.644 6.381 1.00 25.00 O ATOM 826 OD2 ASP A 54 3.222 0.938 5.056 1.00 25.00 O ATOM 0 H ASP A 54 6.265 0.519 9.082 1.00 25.00 H new ATOM 0 HA ASP A 54 5.168 2.691 7.351 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.771 0.061 6.828 1.00 25.00 H new ATOM 0 HB3 ASP A 54 3.470 0.354 7.965 1.00 25.00 H new ATOM 831 N LEU A 55 3.307 3.066 9.235 1.00 25.00 N ATOM 832 CA LEU A 55 2.664 3.653 10.425 1.00 25.00 C ATOM 833 C LEU A 55 2.256 2.616 11.453 1.00 25.00 C ATOM 834 O LEU A 55 2.262 2.871 12.646 1.00 25.00 O ATOM 835 CB LEU A 55 1.436 4.492 10.011 1.00 25.00 C ATOM 836 CG LEU A 55 -0.011 4.010 10.261 1.00 25.00 C ATOM 837 CD1 LEU A 55 -0.942 5.219 10.293 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.476 3.046 9.155 1.00 25.00 C ATOM 0 H LEU A 55 2.859 3.316 8.353 1.00 25.00 H new ATOM 0 HA LEU A 55 3.410 4.292 10.897 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.535 5.458 10.506 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.526 4.672 8.940 1.00 25.00 H new ATOM 0 HG LEU A 55 -0.038 3.481 11.213 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -1.965 4.886 10.469 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.637 5.892 11.094 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.890 5.743 9.339 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.497 2.724 9.359 1.00 25.00 H new ATOM 0 HD22 LEU A 55 -0.441 3.554 8.191 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.180 2.176 9.131 1.00 25.00 H new ATOM 850 N ALA A 56 1.892 1.445 10.971 1.00 25.00 N ATOM 851 CA ALA A 56 1.384 0.391 11.816 1.00 25.00 C ATOM 852 C ALA A 56 2.498 -0.209 12.686 1.00 25.00 C ATOM 853 O ALA A 56 2.306 -0.461 13.869 1.00 25.00 O ATOM 854 CB ALA A 56 0.747 -0.647 10.926 1.00 25.00 C ATOM 0 H ALA A 56 1.941 1.200 9.982 1.00 25.00 H new ATOM 0 HA ALA A 56 0.640 0.787 12.507 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.353 -1.458 11.538 1.00 25.00 H new ATOM 0 HB2 ALA A 56 -0.066 -0.192 10.360 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.493 -1.042 10.236 1.00 25.00 H new ATOM 860 N LEU A 57 3.681 -0.371 12.105 1.00 25.00 N ATOM 861 CA LEU A 57 4.851 -0.843 12.850 1.00 25.00 C ATOM 862 C LEU A 57 5.224 0.235 13.854 1.00 25.00 C ATOM 863 O LEU A 57 5.526 -0.030 15.011 1.00 25.00 O ATOM 864 CB LEU A 57 6.017 -1.092 11.871 1.00 25.00 C ATOM 865 CG LEU A 57 7.354 -1.645 12.416 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.135 -2.254 11.248 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.232 -0.591 13.100 1.00 25.00 C ATOM 0 H LEU A 57 3.859 -0.183 11.118 1.00 25.00 H new ATOM 0 HA LEU A 57 4.633 -1.777 13.368 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.662 -1.784 11.108 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.232 -0.148 11.370 1.00 25.00 H new ATOM 0 HG LEU A 57 7.105 -2.383 13.179 1.00 25.00 H new ATOM 0 HD11 LEU A 57 9.083 -2.650 11.612 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.552 -3.060 10.801 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.326 -1.486 10.499 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.151 -1.058 13.455 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.477 0.197 12.387 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.694 -0.162 13.945 1.00 25.00 H new ATOM 879 N LEU A 58 5.209 1.464 13.379 1.00 25.00 N ATOM 880 CA LEU A 58 5.611 2.611 14.151 1.00 25.00 C ATOM 881 C LEU A 58 4.734 2.845 15.385 1.00 25.00 C ATOM 882 O LEU A 58 5.229 3.185 16.458 1.00 25.00 O ATOM 883 CB LEU A 58 5.577 3.782 13.178 1.00 25.00 C ATOM 884 CG LEU A 58 6.195 5.086 13.619 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.824 5.777 12.429 1.00 25.00 C ATOM 886 CD2 LEU A 58 5.157 5.971 14.229 1.00 25.00 C ATOM 0 H LEU A 58 4.912 1.692 12.430 1.00 25.00 H new ATOM 0 HA LEU A 58 6.606 2.469 14.572 1.00 25.00 H new ATOM 0 HB2 LEU A 58 6.076 3.469 12.261 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.535 3.975 12.924 1.00 25.00 H new ATOM 0 HG LEU A 58 6.962 4.880 14.366 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.270 6.719 12.749 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.596 5.136 12.002 1.00 25.00 H new ATOM 0 HD13 LEU A 58 6.060 5.974 11.677 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.617 6.908 14.543 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.378 6.177 13.495 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.719 5.474 15.095 1.00 25.00 H new ATOM 898 N GLU A 59 3.444 2.595 15.242 1.00 25.00 N ATOM 899 CA GLU A 59 2.476 2.751 16.328 1.00 25.00 C ATOM 900 C GLU A 59 2.712 1.806 17.512 1.00 25.00 C ATOM 901 O GLU A 59 2.283 2.073 18.628 1.00 25.00 O ATOM 902 CB GLU A 59 1.070 2.547 15.750 1.00 25.00 C ATOM 903 CG GLU A 59 -0.058 2.912 16.693 1.00 25.00 C ATOM 904 CD GLU A 59 -1.380 3.021 15.987 1.00 25.00 C ATOM 905 OE1 GLU A 59 -1.837 2.142 15.310 1.00 25.00 O ATOM 906 OE2 GLU A 59 -1.977 4.162 16.157 1.00 25.00 O ATOM 0 H GLU A 59 3.030 2.276 14.366 1.00 25.00 H new ATOM 0 HA GLU A 59 2.595 3.755 16.735 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.975 3.143 14.842 1.00 25.00 H new ATOM 0 HB3 GLU A 59 0.959 1.503 15.459 1.00 25.00 H new ATOM 0 HG2 GLU A 59 -0.129 2.160 17.479 1.00 25.00 H new ATOM 0 HG3 GLU A 59 0.171 3.860 17.179 1.00 25.00 H new ATOM 914 N THR A 60 3.441 0.723 17.302 1.00 25.00 N ATOM 915 CA THR A 60 3.721 -0.218 18.391 1.00 25.00 C ATOM 916 C THR A 60 4.610 0.395 19.475 1.00 25.00 C ATOM 917 O THR A 60 4.697 -0.122 20.586 1.00 25.00 O ATOM 918 CB THR A 60 4.353 -1.513 17.872 1.00 25.00 C ATOM 919 OG1 THR A 60 5.668 -1.250 17.374 1.00 25.00 O ATOM 920 CG2 THR A 60 3.506 -2.089 16.747 1.00 25.00 C ATOM 0 H THR A 60 3.848 0.469 16.402 1.00 25.00 H new ATOM 0 HA THR A 60 2.756 -0.455 18.840 1.00 25.00 H new ATOM 0 HB THR A 60 4.408 -2.227 18.694 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.618 -0.591 16.650 1.00 25.00 H new ATOM 0 HG21 THR A 60 3.962 -3.010 16.383 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.504 -2.303 17.119 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.445 -1.368 15.932 1.00 25.00 H new ATOM 928 N TYR A 61 5.283 1.491 19.145 1.00 25.00 N ATOM 929 CA TYR A 61 6.144 2.184 20.098 1.00 25.00 C ATOM 930 C TYR A 61 5.391 3.199 20.968 1.00 25.00 C ATOM 931 O TYR A 61 6.011 3.874 21.794 1.00 25.00 O ATOM 932 CB TYR A 61 7.284 2.883 19.352 1.00 25.00 C ATOM 933 CG TYR A 61 8.459 1.968 19.095 1.00 25.00 C ATOM 934 CD1 TYR A 61 9.560 1.959 19.976 1.00 25.00 C ATOM 935 CD2 TYR A 61 8.478 1.100 17.984 1.00 25.00 C ATOM 936 CE1 TYR A 61 10.663 1.091 19.762 1.00 25.00 C ATOM 937 CE2 TYR A 61 9.582 0.232 17.754 1.00 25.00 C ATOM 938 CZ TYR A 61 10.657 0.231 18.650 1.00 25.00 C ATOM 939 OH TYR A 61 11.714 -0.617 18.435 1.00 25.00 O ATOM 0 H TYR A 61 5.249 1.921 18.221 1.00 25.00 H new ATOM 0 HA TYR A 61 6.540 1.426 20.774 1.00 25.00 H new ATOM 0 HB2 TYR A 61 6.911 3.264 18.402 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.618 3.743 19.932 1.00 25.00 H new ATOM 0 HD1 TYR A 61 9.564 2.623 20.828 1.00 25.00 H new ATOM 0 HD2 TYR A 61 7.644 1.094 17.298 1.00 25.00 H new ATOM 0 HE1 TYR A 61 11.498 1.091 20.447 1.00 25.00 H new ATOM 0 HE2 TYR A 61 9.590 -0.421 16.894 1.00 25.00 H new ATOM 0 HH TYR A 61 11.551 -1.143 17.625 1.00 25.00 H new ATOM 949 N CYS A 62 4.077 3.313 20.811 1.00 25.00 N ATOM 950 CA CYS A 62 3.297 4.244 21.634 1.00 25.00 C ATOM 951 C CYS A 62 3.366 3.877 23.116 1.00 25.00 C ATOM 952 O CYS A 62 3.504 2.714 23.482 1.00 25.00 O ATOM 953 CB CYS A 62 1.827 4.273 21.202 1.00 25.00 C ATOM 954 SG CYS A 62 1.548 4.920 19.523 1.00 25.00 S ATOM 0 H CYS A 62 3.531 2.782 20.132 1.00 25.00 H new ATOM 0 HA CYS A 62 3.738 5.230 21.488 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.424 3.262 21.260 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.265 4.881 21.911 1.00 25.00 H new ATOM 959 N ALA A 63 3.252 4.886 23.966 1.00 25.00 N ATOM 960 CA ALA A 63 3.324 4.701 25.412 1.00 25.00 C ATOM 961 C ALA A 63 1.924 4.504 26.009 1.00 25.00 C ATOM 962 O ALA A 63 1.686 4.809 27.177 1.00 25.00 O ATOM 963 CB ALA A 63 4.021 5.916 26.048 1.00 25.00 C ATOM 0 H ALA A 63 3.107 5.853 23.677 1.00 25.00 H new ATOM 0 HA ALA A 63 3.903 3.803 25.627 1.00 25.00 H new ATOM 0 HB1 ALA A 63 4.076 5.780 27.128 1.00 25.00 H new ATOM 0 HB2 ALA A 63 5.028 6.011 25.643 1.00 25.00 H new ATOM 0 HB3 ALA A 63 3.453 6.819 25.825 1.00 25.00 H new