USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 308 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 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 35 TYR OH : rot 30:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -176:sc= 0.805 (180deg=0.792) USER MOD Single : A 20 CYS SG : rot 38:sc= 0.67 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot -56:sc= 0.162 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 78:sc= 1.27 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot -1:sc= 0.106 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 161 N ASP A 12 -10.725 9.605 2.090 1.00 0.00 N ATOM 162 CA ASP A 12 -12.117 9.443 1.652 1.00 0.00 C ATOM 163 C ASP A 12 -12.843 10.797 1.590 1.00 0.00 C ATOM 164 O ASP A 12 -13.195 11.390 2.611 1.00 0.00 O ATOM 165 CB ASP A 12 -12.839 8.431 2.549 1.00 0.00 C ATOM 166 CG ASP A 12 -12.402 6.990 2.228 1.00 0.00 C ATOM 167 OD1 ASP A 12 -13.031 6.368 1.336 1.00 0.00 O ATOM 168 OD2 ASP A 12 -11.461 6.474 2.875 1.00 0.00 O ATOM 0 HA ASP A 12 -12.123 9.045 0.637 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.628 8.653 3.595 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -13.916 8.525 2.414 1.00 0.00 H new ATOM 173 N ASP A 13 -13.100 11.269 0.365 1.00 0.00 N ATOM 174 CA ASP A 13 -13.687 12.583 0.071 1.00 0.00 C ATOM 175 C ASP A 13 -15.070 12.780 0.715 1.00 0.00 C ATOM 176 O ASP A 13 -15.368 13.861 1.218 1.00 0.00 O ATOM 177 CB ASP A 13 -13.753 12.734 -1.455 1.00 0.00 C ATOM 178 CG ASP A 13 -14.288 14.103 -1.902 1.00 0.00 C ATOM 179 OD1 ASP A 13 -13.626 15.131 -1.623 1.00 0.00 O ATOM 180 OD2 ASP A 13 -15.356 14.140 -2.563 1.00 0.00 O ATOM 0 H ASP A 13 -12.899 10.730 -0.477 1.00 0.00 H new ATOM 0 HA ASP A 13 -13.057 13.359 0.507 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -12.757 12.586 -1.872 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -14.390 11.950 -1.865 1.00 0.00 H new ATOM 185 N GLU A 14 -15.891 11.722 0.762 1.00 0.00 N ATOM 186 CA GLU A 14 -17.196 11.748 1.439 1.00 0.00 C ATOM 187 C GLU A 14 -17.043 11.889 2.960 1.00 0.00 C ATOM 188 O GLU A 14 -17.755 12.680 3.577 1.00 0.00 O ATOM 189 CB GLU A 14 -18.004 10.484 1.106 1.00 0.00 C ATOM 190 CG GLU A 14 -18.376 10.378 -0.377 1.00 0.00 C ATOM 191 CD GLU A 14 -19.291 9.170 -0.634 1.00 0.00 C ATOM 192 OE1 GLU A 14 -18.818 8.017 -0.488 1.00 0.00 O ATOM 193 OE2 GLU A 14 -20.481 9.370 -0.974 1.00 0.00 O ATOM 0 H GLU A 14 -15.670 10.824 0.332 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.735 12.622 1.073 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -17.426 9.605 1.393 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -18.915 10.475 1.704 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -18.877 11.292 -0.695 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -17.470 10.286 -0.976 1.00 0.00 H new ATOM 200 N ALA A 15 -16.077 11.194 3.575 1.00 0.00 N ATOM 201 CA ALA A 15 -15.786 11.353 5.001 1.00 0.00 C ATOM 202 C ALA A 15 -15.267 12.768 5.300 1.00 0.00 C ATOM 203 O ALA A 15 -15.782 13.427 6.205 1.00 0.00 O ATOM 204 CB ALA A 15 -14.798 10.257 5.429 1.00 0.00 C ATOM 0 H ALA A 15 -15.482 10.513 3.102 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.699 11.238 5.586 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.573 10.364 6.490 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.241 9.277 5.249 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.878 10.351 4.852 1.00 0.00 H new ATOM 210 N VAL A 16 -14.315 13.249 4.497 1.00 0.00 N ATOM 211 CA VAL A 16 -13.674 14.575 4.598 1.00 0.00 C ATOM 212 C VAL A 16 -14.676 15.733 4.455 1.00 0.00 C ATOM 213 O VAL A 16 -14.503 16.756 5.117 1.00 0.00 O ATOM 214 CB VAL A 16 -12.540 14.684 3.548 1.00 0.00 C ATOM 215 CG1 VAL A 16 -11.989 16.097 3.331 1.00 0.00 C ATOM 216 CG2 VAL A 16 -11.350 13.813 3.971 1.00 0.00 C ATOM 0 H VAL A 16 -13.948 12.702 3.718 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.252 14.664 5.599 1.00 0.00 H new ATOM 0 HB VAL A 16 -13.003 14.358 2.617 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -11.201 16.069 2.579 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -12.791 16.752 2.991 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -11.582 16.477 4.268 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.557 13.895 3.228 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.977 14.151 4.938 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.669 12.774 4.048 1.00 0.00 H new ATOM 226 N LYS A 17 -15.748 15.581 3.659 1.00 0.00 N ATOM 227 CA LYS A 17 -16.822 16.587 3.584 1.00 0.00 C ATOM 228 C LYS A 17 -17.903 16.397 4.669 1.00 0.00 C ATOM 229 O LYS A 17 -18.364 17.386 5.239 1.00 0.00 O ATOM 230 CB LYS A 17 -17.370 16.657 2.143 1.00 0.00 C ATOM 231 CG LYS A 17 -18.417 15.596 1.760 1.00 0.00 C ATOM 232 CD LYS A 17 -18.794 15.642 0.269 1.00 0.00 C ATOM 233 CE LYS A 17 -17.612 15.214 -0.611 1.00 0.00 C ATOM 234 NZ LYS A 17 -17.944 15.202 -2.059 1.00 0.00 N ATOM 0 H LYS A 17 -15.894 14.770 3.058 1.00 0.00 H new ATOM 0 HA LYS A 17 -16.402 17.566 3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -17.810 17.643 1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -16.530 16.574 1.453 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -18.030 14.606 2.002 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -19.314 15.743 2.362 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -19.645 14.986 0.085 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -19.105 16.651 0.000 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -16.775 15.891 -0.441 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -17.283 14.219 -0.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -17.131 14.841 -2.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -18.768 14.588 -2.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -18.166 16.169 -2.372 1.00 0.00 H new ATOM 248 N GLU A 18 -18.268 15.153 5.013 1.00 0.00 N ATOM 249 CA GLU A 18 -19.318 14.875 6.005 1.00 0.00 C ATOM 250 C GLU A 18 -18.873 15.187 7.443 1.00 0.00 C ATOM 251 O GLU A 18 -19.648 15.780 8.184 1.00 0.00 O ATOM 252 CB GLU A 18 -19.825 13.426 5.857 1.00 0.00 C ATOM 253 CG GLU A 18 -21.036 13.140 6.749 1.00 0.00 C ATOM 254 CD GLU A 18 -21.784 11.880 6.297 1.00 0.00 C ATOM 255 OE1 GLU A 18 -22.635 11.978 5.380 1.00 0.00 O ATOM 256 OE2 GLU A 18 -21.540 10.788 6.865 1.00 0.00 O ATOM 0 H GLU A 18 -17.846 14.315 4.614 1.00 0.00 H new ATOM 0 HA GLU A 18 -20.149 15.550 5.802 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -20.091 13.241 4.816 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -19.021 12.735 6.108 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -20.708 13.019 7.781 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -21.714 13.993 6.728 1.00 0.00 H new ATOM 263 N VAL A 19 -17.627 14.887 7.829 1.00 0.00 N ATOM 264 CA VAL A 19 -17.053 15.198 9.162 1.00 0.00 C ATOM 265 C VAL A 19 -17.224 16.671 9.587 1.00 0.00 C ATOM 266 O VAL A 19 -17.479 16.933 10.759 1.00 0.00 O ATOM 267 CB VAL A 19 -15.567 14.765 9.202 1.00 0.00 C ATOM 268 CG1 VAL A 19 -14.708 15.615 8.259 1.00 0.00 C ATOM 269 CG2 VAL A 19 -14.979 14.752 10.618 1.00 0.00 C ATOM 0 H VAL A 19 -16.967 14.410 7.215 1.00 0.00 H new ATOM 0 HA VAL A 19 -17.621 14.626 9.895 1.00 0.00 H new ATOM 0 HB VAL A 19 -15.547 13.734 8.849 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.671 15.283 8.313 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -15.071 15.505 7.237 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -14.770 16.662 8.555 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -13.935 14.440 10.576 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -15.042 15.752 11.047 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.541 14.055 11.239 1.00 0.00 H new ATOM 279 N CYS A 20 -17.176 17.622 8.642 1.00 0.00 N ATOM 280 CA CYS A 20 -17.427 19.043 8.903 1.00 0.00 C ATOM 281 C CYS A 20 -18.846 19.289 9.464 1.00 0.00 C ATOM 282 O CYS A 20 -19.017 20.063 10.404 1.00 0.00 O ATOM 283 CB CYS A 20 -17.169 19.794 7.585 1.00 0.00 C ATOM 284 SG CYS A 20 -17.494 21.571 7.784 1.00 0.00 S ATOM 0 H CYS A 20 -16.959 17.422 7.666 1.00 0.00 H new ATOM 0 HA CYS A 20 -16.758 19.415 9.679 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -16.137 19.641 7.270 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -17.806 19.389 6.799 1.00 0.00 H new ATOM 0 HG CYS A 20 -17.097 21.956 8.961 1.00 0.00 H new ATOM 290 N GLU A 21 -19.851 18.582 8.933 1.00 0.00 N ATOM 291 CA GLU A 21 -21.245 18.667 9.383 1.00 0.00 C ATOM 292 C GLU A 21 -21.489 17.770 10.611 1.00 0.00 C ATOM 293 O GLU A 21 -21.965 18.234 11.647 1.00 0.00 O ATOM 294 CB GLU A 21 -22.163 18.274 8.210 1.00 0.00 C ATOM 295 CG GLU A 21 -23.657 18.463 8.491 1.00 0.00 C ATOM 296 CD GLU A 21 -24.043 19.942 8.656 1.00 0.00 C ATOM 297 OE1 GLU A 21 -24.043 20.685 7.645 1.00 0.00 O ATOM 298 OE2 GLU A 21 -24.369 20.367 9.789 1.00 0.00 O ATOM 0 H GLU A 21 -19.716 17.924 8.166 1.00 0.00 H new ATOM 0 HA GLU A 21 -21.468 19.688 9.692 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -21.891 18.867 7.336 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -21.982 17.230 7.956 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -24.235 18.029 7.675 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -23.925 17.918 9.396 1.00 0.00 H new ATOM 305 N LYS A 22 -21.127 16.485 10.516 1.00 0.00 N ATOM 306 CA LYS A 22 -21.414 15.441 11.515 1.00 0.00 C ATOM 307 C LYS A 22 -20.751 15.734 12.876 1.00 0.00 C ATOM 308 O LYS A 22 -21.361 15.527 13.928 1.00 0.00 O ATOM 309 CB LYS A 22 -20.932 14.098 10.919 1.00 0.00 C ATOM 310 CG LYS A 22 -21.764 12.846 11.260 1.00 0.00 C ATOM 311 CD LYS A 22 -21.848 12.426 12.735 1.00 0.00 C ATOM 312 CE LYS A 22 -20.480 12.131 13.374 1.00 0.00 C ATOM 313 NZ LYS A 22 -20.627 11.662 14.783 1.00 0.00 N ATOM 0 H LYS A 22 -20.608 16.128 9.714 1.00 0.00 H new ATOM 0 HA LYS A 22 -22.484 15.407 11.722 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -20.901 14.200 9.834 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -19.909 13.927 11.252 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -22.780 13.009 10.899 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -21.356 12.008 10.695 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -22.340 13.217 13.301 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -22.475 11.538 12.815 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -19.959 11.373 12.789 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -19.864 13.030 13.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -19.687 11.472 15.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -21.102 12.396 15.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -21.194 10.791 14.801 1.00 0.00 H new ATOM 327 N PHE A 23 -19.496 16.205 12.856 1.00 0.00 N ATOM 328 CA PHE A 23 -18.683 16.498 14.043 1.00 0.00 C ATOM 329 C PHE A 23 -18.600 18.002 14.386 1.00 0.00 C ATOM 330 O PHE A 23 -18.021 18.360 15.414 1.00 0.00 O ATOM 331 CB PHE A 23 -17.289 15.894 13.803 1.00 0.00 C ATOM 332 CG PHE A 23 -16.564 15.511 15.073 1.00 0.00 C ATOM 333 CD1 PHE A 23 -17.001 14.393 15.807 1.00 0.00 C ATOM 334 CD2 PHE A 23 -15.435 16.231 15.504 1.00 0.00 C ATOM 335 CE1 PHE A 23 -16.311 13.992 16.963 1.00 0.00 C ATOM 336 CE2 PHE A 23 -14.749 15.836 16.665 1.00 0.00 C ATOM 337 CZ PHE A 23 -15.185 14.717 17.395 1.00 0.00 C ATOM 0 H PHE A 23 -19.004 16.399 11.984 1.00 0.00 H new ATOM 0 HA PHE A 23 -19.160 16.050 14.915 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -17.390 15.011 13.172 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -16.682 16.612 13.251 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.870 13.841 15.480 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -15.095 17.088 14.942 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.644 13.128 17.519 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.885 16.393 16.997 1.00 0.00 H new ATOM 0 HZ PHE A 23 -14.656 14.414 18.287 1.00 0.00 H new ATOM 347 N GLU A 24 -19.170 18.879 13.544 1.00 0.00 N ATOM 348 CA GLU A 24 -19.259 20.341 13.739 1.00 0.00 C ATOM 349 C GLU A 24 -17.888 21.053 13.722 1.00 0.00 C ATOM 350 O GLU A 24 -17.707 22.117 14.324 1.00 0.00 O ATOM 351 CB GLU A 24 -20.099 20.705 14.985 1.00 0.00 C ATOM 352 CG GLU A 24 -21.512 20.104 14.958 1.00 0.00 C ATOM 353 CD GLU A 24 -22.329 20.578 16.168 1.00 0.00 C ATOM 354 OE1 GLU A 24 -22.306 19.906 17.228 1.00 0.00 O ATOM 355 OE2 GLU A 24 -23.015 21.624 16.062 1.00 0.00 O ATOM 0 H GLU A 24 -19.601 18.579 12.670 1.00 0.00 H new ATOM 0 HA GLU A 24 -19.790 20.726 12.868 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -19.581 20.358 15.879 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -20.174 21.790 15.061 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -22.017 20.393 14.036 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -21.449 19.016 14.959 1.00 0.00 H new ATOM 362 N CYS A 25 -16.910 20.461 13.027 1.00 0.00 N ATOM 363 CA CYS A 25 -15.548 20.972 12.822 1.00 0.00 C ATOM 364 C CYS A 25 -15.362 21.575 11.409 1.00 0.00 C ATOM 365 O CYS A 25 -16.348 21.945 10.761 1.00 0.00 O ATOM 366 CB CYS A 25 -14.588 19.809 13.129 1.00 0.00 C ATOM 367 SG CYS A 25 -14.777 18.501 11.880 1.00 0.00 S ATOM 0 H CYS A 25 -17.055 19.562 12.567 1.00 0.00 H new ATOM 0 HA CYS A 25 -15.334 21.805 13.492 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -13.559 20.169 13.138 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -14.795 19.408 14.121 1.00 0.00 H new ATOM 0 HG CYS A 25 -16.017 18.113 11.842 1.00 0.00 H new ATOM 373 N THR A 26 -14.121 21.655 10.900 1.00 0.00 N ATOM 374 CA THR A 26 -13.816 22.060 9.515 1.00 0.00 C ATOM 375 C THR A 26 -13.011 20.993 8.781 1.00 0.00 C ATOM 376 O THR A 26 -12.133 20.333 9.346 1.00 0.00 O ATOM 377 CB THR A 26 -13.098 23.416 9.454 1.00 0.00 C ATOM 378 OG1 THR A 26 -11.878 23.340 10.149 1.00 0.00 O ATOM 379 CG2 THR A 26 -13.935 24.541 10.067 1.00 0.00 C ATOM 0 H THR A 26 -13.288 21.437 11.447 1.00 0.00 H new ATOM 0 HA THR A 26 -14.774 22.171 9.007 1.00 0.00 H new ATOM 0 HB THR A 26 -12.932 23.644 8.401 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.423 24.207 10.106 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.386 25.480 10.001 1.00 0.00 H new ATOM 0 HG22 THR A 26 -14.876 24.632 9.524 1.00 0.00 H new ATOM 0 HG23 THR A 26 -14.140 24.313 11.113 1.00 0.00 H new ATOM 387 N GLU A 27 -13.297 20.876 7.480 1.00 0.00 N ATOM 388 CA GLU A 27 -12.554 20.044 6.523 1.00 0.00 C ATOM 389 C GLU A 27 -11.047 20.336 6.607 1.00 0.00 C ATOM 390 O GLU A 27 -10.243 19.419 6.759 1.00 0.00 O ATOM 391 CB GLU A 27 -13.132 20.322 5.123 1.00 0.00 C ATOM 392 CG GLU A 27 -12.329 19.738 3.962 1.00 0.00 C ATOM 393 CD GLU A 27 -12.999 20.071 2.619 1.00 0.00 C ATOM 394 OE1 GLU A 27 -13.988 19.400 2.242 1.00 0.00 O ATOM 395 OE2 GLU A 27 -12.551 21.027 1.938 1.00 0.00 O ATOM 0 H GLU A 27 -14.076 21.373 7.049 1.00 0.00 H new ATOM 0 HA GLU A 27 -12.666 18.985 6.753 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -14.146 19.924 5.080 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -13.207 21.401 4.986 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.315 20.137 3.977 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -12.248 18.657 4.076 1.00 0.00 H new ATOM 402 N SER A 28 -10.666 21.616 6.595 1.00 0.00 N ATOM 403 CA SER A 28 -9.265 22.049 6.648 1.00 0.00 C ATOM 404 C SER A 28 -8.527 21.565 7.905 1.00 0.00 C ATOM 405 O SER A 28 -7.376 21.141 7.805 1.00 0.00 O ATOM 406 CB SER A 28 -9.185 23.583 6.568 1.00 0.00 C ATOM 407 OG SER A 28 -9.889 24.080 5.438 1.00 0.00 O ATOM 0 H SER A 28 -11.328 22.390 6.548 1.00 0.00 H new ATOM 0 HA SER A 28 -8.769 21.594 5.790 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.599 24.018 7.477 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.141 23.892 6.513 1.00 0.00 H new ATOM 0 HG SER A 28 -9.822 25.057 5.415 1.00 0.00 H new ATOM 413 N GLU A 29 -9.174 21.574 9.084 1.00 0.00 N ATOM 414 CA GLU A 29 -8.528 21.130 10.329 1.00 0.00 C ATOM 415 C GLU A 29 -8.498 19.596 10.449 1.00 0.00 C ATOM 416 O GLU A 29 -7.535 19.044 10.993 1.00 0.00 O ATOM 417 CB GLU A 29 -9.195 21.771 11.553 1.00 0.00 C ATOM 418 CG GLU A 29 -8.958 23.284 11.656 1.00 0.00 C ATOM 419 CD GLU A 29 -7.481 23.622 11.916 1.00 0.00 C ATOM 420 OE1 GLU A 29 -7.002 23.421 13.057 1.00 0.00 O ATOM 421 OE2 GLU A 29 -6.798 24.115 10.987 1.00 0.00 O ATOM 0 H GLU A 29 -10.139 21.883 9.199 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.492 21.466 10.293 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.268 21.581 11.514 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.819 21.290 12.456 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.282 23.765 10.733 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.570 23.692 12.460 1.00 0.00 H new ATOM 428 N VAL A 30 -9.489 18.888 9.897 1.00 0.00 N ATOM 429 CA VAL A 30 -9.444 17.418 9.767 1.00 0.00 C ATOM 430 C VAL A 30 -8.279 16.995 8.864 1.00 0.00 C ATOM 431 O VAL A 30 -7.466 16.168 9.275 1.00 0.00 O ATOM 432 CB VAL A 30 -10.775 16.846 9.233 1.00 0.00 C ATOM 433 CG1 VAL A 30 -10.653 15.369 8.814 1.00 0.00 C ATOM 434 CG2 VAL A 30 -11.867 16.985 10.307 1.00 0.00 C ATOM 0 H VAL A 30 -10.342 19.309 9.528 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.288 17.007 10.764 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.041 17.419 8.345 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -11.616 15.015 8.446 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -9.906 15.275 8.026 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -10.351 14.771 9.674 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -12.805 16.580 9.927 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -11.571 16.436 11.201 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.001 18.038 10.556 1.00 0.00 H new ATOM 444 N MET A 31 -8.167 17.578 7.664 1.00 0.00 N ATOM 445 CA MET A 31 -7.069 17.284 6.732 1.00 0.00 C ATOM 446 C MET A 31 -5.711 17.648 7.345 1.00 0.00 C ATOM 447 O MET A 31 -4.807 16.816 7.355 1.00 0.00 O ATOM 448 CB MET A 31 -7.304 18.002 5.394 1.00 0.00 C ATOM 449 CG MET A 31 -8.528 17.432 4.656 1.00 0.00 C ATOM 450 SD MET A 31 -8.937 18.253 3.090 1.00 0.00 S ATOM 451 CE MET A 31 -7.629 17.585 2.031 1.00 0.00 C ATOM 0 H MET A 31 -8.833 18.265 7.311 1.00 0.00 H new ATOM 0 HA MET A 31 -7.052 16.211 6.539 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.449 19.068 5.572 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.419 17.901 4.765 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.353 16.374 4.459 1.00 0.00 H new ATOM 0 HG3 MET A 31 -9.392 17.494 5.317 1.00 0.00 H new ATOM 0 HE1 MET A 31 -7.733 17.990 1.025 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.656 17.863 2.435 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.709 16.499 1.995 1.00 0.00 H new ATOM 461 N ASN A 32 -5.582 18.825 7.968 1.00 0.00 N ATOM 462 CA ASN A 32 -4.377 19.207 8.708 1.00 0.00 C ATOM 463 C ASN A 32 -4.023 18.180 9.798 1.00 0.00 C ATOM 464 O ASN A 32 -2.875 17.750 9.881 1.00 0.00 O ATOM 465 CB ASN A 32 -4.554 20.614 9.299 1.00 0.00 C ATOM 466 CG ASN A 32 -3.320 21.055 10.080 1.00 0.00 C ATOM 467 OD1 ASN A 32 -2.294 21.398 9.507 1.00 0.00 O ATOM 468 ND2 ASN A 32 -3.368 21.024 11.403 1.00 0.00 N ATOM 0 H ASN A 32 -6.311 19.539 7.972 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.539 19.222 8.012 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.750 21.324 8.496 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.424 20.627 9.955 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.548 21.287 11.949 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.225 20.738 11.876 1.00 0.00 H new ATOM 475 N SER A 33 -4.990 17.716 10.597 1.00 0.00 N ATOM 476 CA SER A 33 -4.734 16.712 11.648 1.00 0.00 C ATOM 477 C SER A 33 -4.245 15.363 11.094 1.00 0.00 C ATOM 478 O SER A 33 -3.510 14.653 11.777 1.00 0.00 O ATOM 479 CB SER A 33 -5.987 16.462 12.496 1.00 0.00 C ATOM 480 OG SER A 33 -6.488 17.668 13.052 1.00 0.00 O ATOM 0 H SER A 33 -5.962 18.018 10.539 1.00 0.00 H new ATOM 0 HA SER A 33 -3.940 17.137 12.261 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.757 15.996 11.881 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.752 15.761 13.297 1.00 0.00 H new ATOM 0 HG SER A 33 -6.981 18.165 12.366 1.00 0.00 H new ATOM 486 N LEU A 34 -4.613 15.018 9.855 1.00 0.00 N ATOM 487 CA LEU A 34 -4.183 13.792 9.182 1.00 0.00 C ATOM 488 C LEU A 34 -2.806 13.944 8.501 1.00 0.00 C ATOM 489 O LEU A 34 -2.133 12.939 8.273 1.00 0.00 O ATOM 490 CB LEU A 34 -5.284 13.395 8.177 1.00 0.00 C ATOM 491 CG LEU A 34 -6.601 12.927 8.845 1.00 0.00 C ATOM 492 CD1 LEU A 34 -7.749 12.961 7.828 1.00 0.00 C ATOM 493 CD2 LEU A 34 -6.462 11.502 9.403 1.00 0.00 C ATOM 0 H LEU A 34 -5.230 15.595 9.283 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.048 13.001 9.919 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.498 14.247 7.531 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.908 12.596 7.537 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.818 13.607 9.669 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -8.670 12.630 8.308 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.878 13.978 7.458 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.516 12.299 6.994 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.401 11.199 9.866 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.220 10.816 8.592 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.666 11.479 10.148 1.00 0.00 H new ATOM 505 N TYR A 35 -2.371 15.175 8.195 1.00 0.00 N ATOM 506 CA TYR A 35 -1.142 15.454 7.432 1.00 0.00 C ATOM 507 C TYR A 35 0.011 16.008 8.296 1.00 0.00 C ATOM 508 O TYR A 35 1.163 15.614 8.120 1.00 0.00 O ATOM 509 CB TYR A 35 -1.461 16.468 6.319 1.00 0.00 C ATOM 510 CG TYR A 35 -2.493 16.081 5.265 1.00 0.00 C ATOM 511 CD1 TYR A 35 -2.883 14.741 5.043 1.00 0.00 C ATOM 512 CD2 TYR A 35 -3.047 17.099 4.464 1.00 0.00 C ATOM 513 CE1 TYR A 35 -3.832 14.429 4.053 1.00 0.00 C ATOM 514 CE2 TYR A 35 -3.981 16.793 3.459 1.00 0.00 C ATOM 515 CZ TYR A 35 -4.375 15.452 3.247 1.00 0.00 C ATOM 516 OH TYR A 35 -5.245 15.144 2.249 1.00 0.00 O ATOM 0 H TYR A 35 -2.870 16.019 8.474 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.803 14.501 7.024 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.800 17.388 6.794 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -0.529 16.700 5.803 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.449 13.951 5.638 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -2.751 18.125 4.624 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.145 13.405 3.910 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.397 17.582 2.849 1.00 0.00 H new ATOM 0 HH TYR A 35 -5.748 14.338 2.490 1.00 0.00 H new ATOM 570 N GLN A 40 -4.458 10.390 15.545 1.00 0.00 N ATOM 571 CA GLN A 40 -5.116 10.043 16.813 1.00 0.00 C ATOM 572 C GLN A 40 -5.872 11.241 17.430 1.00 0.00 C ATOM 573 O GLN A 40 -6.553 11.082 18.446 1.00 0.00 O ATOM 574 CB GLN A 40 -4.064 9.508 17.801 1.00 0.00 C ATOM 575 CG GLN A 40 -3.414 8.194 17.329 1.00 0.00 C ATOM 576 CD GLN A 40 -2.160 7.856 18.135 1.00 0.00 C ATOM 577 OE1 GLN A 40 -2.145 6.975 18.989 1.00 0.00 O ATOM 578 NE2 GLN A 40 -1.067 8.551 17.902 1.00 0.00 N ATOM 0 HA GLN A 40 -5.860 9.274 16.606 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.289 10.261 17.942 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.533 9.348 18.772 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.134 7.380 17.419 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.156 8.276 16.273 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.071 9.285 17.194 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.216 8.356 18.430 1.00 0.00 H new ATOM 587 N ASP A 41 -5.773 12.436 16.834 1.00 0.00 N ATOM 588 CA ASP A 41 -6.545 13.623 17.212 1.00 0.00 C ATOM 589 C ASP A 41 -8.059 13.409 17.006 1.00 0.00 C ATOM 590 O ASP A 41 -8.478 12.695 16.091 1.00 0.00 O ATOM 591 CB ASP A 41 -6.049 14.831 16.402 1.00 0.00 C ATOM 592 CG ASP A 41 -6.713 16.137 16.866 1.00 0.00 C ATOM 593 OD1 ASP A 41 -7.800 16.474 16.341 1.00 0.00 O ATOM 594 OD2 ASP A 41 -6.159 16.791 17.782 1.00 0.00 O ATOM 0 H ASP A 41 -5.137 12.607 16.055 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.393 13.811 18.275 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.967 14.917 16.502 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.259 14.671 15.344 1.00 0.00 H new ATOM 599 N GLN A 42 -8.887 14.066 17.828 1.00 0.00 N ATOM 600 CA GLN A 42 -10.353 13.983 17.768 1.00 0.00 C ATOM 601 C GLN A 42 -10.917 14.225 16.355 1.00 0.00 C ATOM 602 O GLN A 42 -11.868 13.551 15.967 1.00 0.00 O ATOM 603 CB GLN A 42 -10.972 14.985 18.758 1.00 0.00 C ATOM 604 CG GLN A 42 -10.687 14.633 20.231 1.00 0.00 C ATOM 605 CD GLN A 42 -11.351 15.617 21.194 1.00 0.00 C ATOM 606 OE1 GLN A 42 -10.738 16.551 21.698 1.00 0.00 O ATOM 607 NE2 GLN A 42 -12.631 15.471 21.485 1.00 0.00 N ATOM 0 H GLN A 42 -8.551 14.682 18.568 1.00 0.00 H new ATOM 0 HA GLN A 42 -10.623 12.963 18.043 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -10.584 15.982 18.547 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -12.050 15.023 18.602 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -11.045 13.625 20.439 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -9.610 14.630 20.401 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -13.162 14.701 21.078 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -13.088 16.128 22.117 1.00 0.00 H new ATOM 616 N LEU A 43 -10.323 15.123 15.559 1.00 0.00 N ATOM 617 CA LEU A 43 -10.780 15.432 14.201 1.00 0.00 C ATOM 618 C LEU A 43 -10.470 14.294 13.216 1.00 0.00 C ATOM 619 O LEU A 43 -11.309 13.938 12.391 1.00 0.00 O ATOM 620 CB LEU A 43 -10.127 16.757 13.761 1.00 0.00 C ATOM 621 CG LEU A 43 -10.469 17.983 14.635 1.00 0.00 C ATOM 622 CD1 LEU A 43 -9.892 19.242 13.978 1.00 0.00 C ATOM 623 CD2 LEU A 43 -11.982 18.160 14.824 1.00 0.00 C ATOM 0 H LEU A 43 -9.504 15.660 15.844 1.00 0.00 H new ATOM 0 HA LEU A 43 -11.865 15.538 14.201 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.045 16.626 13.756 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -10.427 16.968 12.735 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.031 17.822 15.620 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -10.129 20.113 14.589 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -8.810 19.144 13.891 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -10.326 19.366 12.986 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -12.171 19.035 15.446 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -12.457 18.296 13.852 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.394 17.275 15.309 1.00 0.00 H new ATOM 635 N ALA A 44 -9.292 13.678 13.338 1.00 0.00 N ATOM 636 CA ALA A 44 -8.921 12.489 12.574 1.00 0.00 C ATOM 637 C ALA A 44 -9.713 11.246 13.025 1.00 0.00 C ATOM 638 O ALA A 44 -10.143 10.448 12.191 1.00 0.00 O ATOM 639 CB ALA A 44 -7.412 12.294 12.735 1.00 0.00 C ATOM 0 H ALA A 44 -8.563 13.995 13.977 1.00 0.00 H new ATOM 0 HA ALA A 44 -9.171 12.626 11.522 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.097 11.412 12.176 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.889 13.171 12.354 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.173 12.159 13.790 1.00 0.00 H new ATOM 645 N VAL A 45 -9.969 11.111 14.328 1.00 0.00 N ATOM 646 CA VAL A 45 -10.817 10.055 14.901 1.00 0.00 C ATOM 647 C VAL A 45 -12.270 10.194 14.429 1.00 0.00 C ATOM 648 O VAL A 45 -12.867 9.184 14.068 1.00 0.00 O ATOM 649 CB VAL A 45 -10.707 10.038 16.445 1.00 0.00 C ATOM 650 CG1 VAL A 45 -11.782 9.178 17.128 1.00 0.00 C ATOM 651 CG2 VAL A 45 -9.328 9.497 16.864 1.00 0.00 C ATOM 0 H VAL A 45 -9.587 11.743 15.031 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.456 9.092 14.539 1.00 0.00 H new ATOM 0 HB VAL A 45 -10.850 11.069 16.767 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.643 9.213 18.209 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -12.770 9.563 16.876 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -11.696 8.147 16.784 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -9.256 9.487 17.952 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.204 8.483 16.483 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -8.546 10.137 16.454 1.00 0.00 H new ATOM 661 N ALA A 46 -12.827 11.407 14.342 1.00 0.00 N ATOM 662 CA ALA A 46 -14.145 11.658 13.748 1.00 0.00 C ATOM 663 C ALA A 46 -14.216 11.184 12.287 1.00 0.00 C ATOM 664 O ALA A 46 -15.095 10.403 11.930 1.00 0.00 O ATOM 665 CB ALA A 46 -14.447 13.153 13.869 1.00 0.00 C ATOM 0 H ALA A 46 -12.370 12.252 14.686 1.00 0.00 H new ATOM 0 HA ALA A 46 -14.900 11.084 14.286 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.424 13.363 13.433 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.450 13.440 14.921 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.683 13.723 13.340 1.00 0.00 H new ATOM 671 N TYR A 47 -13.246 11.585 11.462 1.00 0.00 N ATOM 672 CA TYR A 47 -13.081 11.100 10.087 1.00 0.00 C ATOM 673 C TYR A 47 -13.024 9.554 10.013 1.00 0.00 C ATOM 674 O TYR A 47 -13.760 8.943 9.241 1.00 0.00 O ATOM 675 CB TYR A 47 -11.836 11.790 9.500 1.00 0.00 C ATOM 676 CG TYR A 47 -11.179 11.094 8.324 1.00 0.00 C ATOM 677 CD1 TYR A 47 -11.646 11.308 7.013 1.00 0.00 C ATOM 678 CD2 TYR A 47 -10.081 10.238 8.547 1.00 0.00 C ATOM 679 CE1 TYR A 47 -11.023 10.656 5.930 1.00 0.00 C ATOM 680 CE2 TYR A 47 -9.455 9.589 7.469 1.00 0.00 C ATOM 681 CZ TYR A 47 -9.924 9.800 6.153 1.00 0.00 C ATOM 682 OH TYR A 47 -9.353 9.143 5.107 1.00 0.00 O ATOM 0 H TYR A 47 -12.540 12.268 11.735 1.00 0.00 H new ATOM 0 HA TYR A 47 -13.951 11.361 9.484 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -12.116 12.797 9.190 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -11.096 11.895 10.293 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -12.480 11.971 6.838 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.719 10.080 9.552 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.388 10.812 4.926 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -8.617 8.931 7.646 1.00 0.00 H new ATOM 0 HH TYR A 47 -9.834 9.362 4.282 1.00 0.00 H new ATOM 692 N HIS A 48 -12.222 8.906 10.862 1.00 0.00 N ATOM 693 CA HIS A 48 -12.113 7.444 10.931 1.00 0.00 C ATOM 694 C HIS A 48 -13.442 6.758 11.332 1.00 0.00 C ATOM 695 O HIS A 48 -13.863 5.792 10.690 1.00 0.00 O ATOM 696 CB HIS A 48 -10.976 7.094 11.905 1.00 0.00 C ATOM 697 CG HIS A 48 -10.727 5.609 12.042 1.00 0.00 C ATOM 698 ND1 HIS A 48 -9.903 4.843 11.247 1.00 0.00 N ATOM 699 CD2 HIS A 48 -11.269 4.773 12.983 1.00 0.00 C ATOM 700 CE1 HIS A 48 -9.948 3.578 11.701 1.00 0.00 C ATOM 701 NE2 HIS A 48 -10.770 3.480 12.764 1.00 0.00 N ATOM 0 H HIS A 48 -11.621 9.388 11.531 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.886 7.061 9.936 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.059 7.577 11.568 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.211 7.506 12.886 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -11.962 5.060 13.760 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -9.400 2.753 11.272 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -10.985 2.639 13.299 1.00 0.00 H new ATOM 709 N LEU A 49 -14.142 7.281 12.347 1.00 0.00 N ATOM 710 CA LEU A 49 -15.447 6.776 12.807 1.00 0.00 C ATOM 711 C LEU A 49 -16.542 6.945 11.744 1.00 0.00 C ATOM 712 O LEU A 49 -17.409 6.084 11.608 1.00 0.00 O ATOM 713 CB LEU A 49 -15.845 7.509 14.105 1.00 0.00 C ATOM 714 CG LEU A 49 -15.031 7.098 15.350 1.00 0.00 C ATOM 715 CD1 LEU A 49 -15.313 8.088 16.487 1.00 0.00 C ATOM 716 CD2 LEU A 49 -15.366 5.672 15.815 1.00 0.00 C ATOM 0 H LEU A 49 -13.812 8.083 12.884 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.349 5.707 12.995 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -15.731 8.582 13.950 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -16.901 7.326 14.301 1.00 0.00 H new ATOM 0 HG LEU A 49 -13.975 7.116 15.081 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -14.740 7.802 17.369 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -15.023 9.092 16.176 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -16.377 8.075 16.725 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -14.769 5.426 16.693 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -16.425 5.611 16.067 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -15.142 4.966 15.015 1.00 0.00 H new ATOM 728 N ILE A 50 -16.491 8.026 10.961 1.00 0.00 N ATOM 729 CA ILE A 50 -17.402 8.261 9.827 1.00 0.00 C ATOM 730 C ILE A 50 -17.125 7.286 8.677 1.00 0.00 C ATOM 731 O ILE A 50 -18.076 6.794 8.073 1.00 0.00 O ATOM 732 CB ILE A 50 -17.338 9.749 9.418 1.00 0.00 C ATOM 733 CG1 ILE A 50 -18.043 10.569 10.522 1.00 0.00 C ATOM 734 CG2 ILE A 50 -17.979 10.022 8.043 1.00 0.00 C ATOM 735 CD1 ILE A 50 -17.752 12.062 10.433 1.00 0.00 C ATOM 0 H ILE A 50 -15.810 8.774 11.094 1.00 0.00 H new ATOM 0 HA ILE A 50 -18.430 8.056 10.127 1.00 0.00 H new ATOM 0 HB ILE A 50 -16.293 10.042 9.318 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -19.119 10.410 10.454 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -17.727 10.201 11.498 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -17.903 11.084 7.811 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -17.459 9.445 7.278 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -19.029 9.730 8.066 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -18.275 12.583 11.235 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -16.679 12.230 10.530 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -18.093 12.442 9.470 1.00 0.00 H new ATOM 747 N ILE A 51 -15.863 6.933 8.408 1.00 0.00 N ATOM 748 CA ILE A 51 -15.525 5.842 7.471 1.00 0.00 C ATOM 749 C ILE A 51 -16.089 4.508 7.973 1.00 0.00 C ATOM 750 O ILE A 51 -16.696 3.786 7.185 1.00 0.00 O ATOM 751 CB ILE A 51 -13.997 5.774 7.207 1.00 0.00 C ATOM 752 CG1 ILE A 51 -13.579 7.004 6.376 1.00 0.00 C ATOM 753 CG2 ILE A 51 -13.598 4.478 6.470 1.00 0.00 C ATOM 754 CD1 ILE A 51 -12.066 7.210 6.266 1.00 0.00 C ATOM 0 H ILE A 51 -15.051 7.387 8.826 1.00 0.00 H new ATOM 0 HA ILE A 51 -15.995 6.055 6.511 1.00 0.00 H new ATOM 0 HB ILE A 51 -13.481 5.772 8.167 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -13.994 6.907 5.373 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -14.023 7.895 6.820 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.521 4.470 6.305 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -13.879 3.615 7.074 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -14.112 4.432 5.510 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.862 8.096 5.665 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -11.643 7.342 7.262 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -11.614 6.339 5.792 1.00 0.00 H new ATOM 766 N ASP A 52 -15.946 4.179 9.260 1.00 0.00 N ATOM 767 CA ASP A 52 -16.488 2.933 9.811 1.00 0.00 C ATOM 768 C ASP A 52 -18.021 2.876 9.747 1.00 0.00 C ATOM 769 O ASP A 52 -18.585 1.845 9.386 1.00 0.00 O ATOM 770 CB ASP A 52 -16.012 2.726 11.250 1.00 0.00 C ATOM 771 CG ASP A 52 -16.222 1.267 11.679 1.00 0.00 C ATOM 772 OD1 ASP A 52 -15.611 0.370 11.048 1.00 0.00 O ATOM 773 OD2 ASP A 52 -16.988 1.025 12.643 1.00 0.00 O ATOM 0 H ASP A 52 -15.458 4.760 9.942 1.00 0.00 H new ATOM 0 HA ASP A 52 -16.109 2.124 9.186 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -14.957 2.987 11.332 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -16.558 3.391 11.919 1.00 0.00 H new ATOM 778 N ASN A 53 -18.703 3.991 10.022 1.00 0.00 N ATOM 779 CA ASN A 53 -20.149 4.124 9.852 1.00 0.00 C ATOM 780 C ASN A 53 -20.553 3.927 8.380 1.00 0.00 C ATOM 781 O ASN A 53 -21.393 3.080 8.082 1.00 0.00 O ATOM 782 CB ASN A 53 -20.581 5.493 10.403 1.00 0.00 C ATOM 783 CG ASN A 53 -22.095 5.660 10.380 1.00 0.00 C ATOM 784 OD1 ASN A 53 -22.673 6.090 9.391 1.00 0.00 O ATOM 785 ND2 ASN A 53 -22.774 5.313 11.461 1.00 0.00 N ATOM 0 H ASN A 53 -18.258 4.838 10.374 1.00 0.00 H new ATOM 0 HA ASN A 53 -20.666 3.345 10.411 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -20.219 5.604 11.425 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -20.119 6.285 9.813 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -23.790 5.403 11.476 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -22.282 4.956 12.280 1.00 0.00 H new ATOM 792 N ARG A 54 -19.892 4.616 7.445 1.00 0.00 N ATOM 793 CA ARG A 54 -20.085 4.488 5.991 1.00 0.00 C ATOM 794 C ARG A 54 -19.834 3.059 5.469 1.00 0.00 C ATOM 795 O ARG A 54 -20.562 2.590 4.593 1.00 0.00 O ATOM 796 CB ARG A 54 -19.161 5.532 5.344 1.00 0.00 C ATOM 797 CG ARG A 54 -19.075 5.551 3.813 1.00 0.00 C ATOM 798 CD ARG A 54 -18.189 6.746 3.424 1.00 0.00 C ATOM 799 NE ARG A 54 -17.829 6.742 1.995 1.00 0.00 N ATOM 800 CZ ARG A 54 -16.645 6.455 1.472 1.00 0.00 C ATOM 801 NH1 ARG A 54 -15.658 5.934 2.167 1.00 0.00 N ATOM 802 NH2 ARG A 54 -16.446 6.722 0.203 1.00 0.00 N ATOM 0 H ARG A 54 -19.180 5.305 7.686 1.00 0.00 H new ATOM 0 HA ARG A 54 -21.126 4.675 5.726 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -19.485 6.519 5.675 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -18.155 5.379 5.735 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -18.650 4.619 3.440 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -20.067 5.648 3.373 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -18.711 7.673 3.661 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -17.279 6.730 4.024 1.00 0.00 H new ATOM 0 HE ARG A 54 -18.570 6.986 1.338 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -15.784 5.731 3.159 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.766 5.732 1.714 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -17.192 7.139 -0.353 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.545 6.512 -0.227 1.00 0.00 H new ATOM 816 N ARG A 55 -18.844 2.359 6.037 1.00 0.00 N ATOM 817 CA ARG A 55 -18.449 0.983 5.701 1.00 0.00 C ATOM 818 C ARG A 55 -19.389 -0.082 6.302 1.00 0.00 C ATOM 819 O ARG A 55 -19.968 -0.882 5.568 1.00 0.00 O ATOM 820 CB ARG A 55 -16.989 0.792 6.165 1.00 0.00 C ATOM 821 CG ARG A 55 -16.390 -0.568 5.784 1.00 0.00 C ATOM 822 CD ARG A 55 -14.932 -0.719 6.243 1.00 0.00 C ATOM 823 NE ARG A 55 -14.820 -0.812 7.717 1.00 0.00 N ATOM 824 CZ ARG A 55 -14.250 -1.783 8.427 1.00 0.00 C ATOM 825 NH1 ARG A 55 -13.669 -2.826 7.866 1.00 0.00 N ATOM 826 NH2 ARG A 55 -14.264 -1.716 9.740 1.00 0.00 N ATOM 0 H ARG A 55 -18.268 2.755 6.780 1.00 0.00 H new ATOM 0 HA ARG A 55 -18.528 0.840 4.623 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -16.375 1.582 5.734 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.944 0.908 7.248 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -16.991 -1.363 6.227 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.442 -0.694 4.703 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.500 -1.611 5.790 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.351 0.132 5.888 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.227 -0.043 8.250 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.645 -2.911 6.850 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -13.244 -3.548 8.448 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.709 -0.925 10.206 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.830 -2.455 10.293 1.00 0.00 H new