USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=9 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 Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 CYS SG : rot 23:sc= 0.00594 USER MOD Single : A 22 LYS NZ :NH3+ -140:sc= 1.17 (180deg=0.236) USER MOD Single : A 25 CYS SG : rot -64:sc= 0.21 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.127 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl -177:sc= 0 (180deg=-0.0168) USER MOD Single : A 32 ASN : amide:sc= 0.844 K(o=0.84,f=-1) USER MOD Single : A 33 SER OG : rot -175:sc= 1.28 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.0149 X(o=-0.015,f=-0.28) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 47 TYR OH : rot 0:sc= 0.449 USER MOD Single : A 48 HIS : no HD1:sc= -0.0231 X(o=-0.023,f=0) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=-0.058) USER MOD ----------------------------------------------------------------- ATOM 161 N ASP A 12 -10.623 9.983 1.893 1.00 0.00 N ATOM 162 CA ASP A 12 -12.000 9.813 1.418 1.00 0.00 C ATOM 163 C ASP A 12 -12.741 11.158 1.428 1.00 0.00 C ATOM 164 O ASP A 12 -13.154 11.659 2.476 1.00 0.00 O ATOM 165 CB ASP A 12 -12.721 8.744 2.250 1.00 0.00 C ATOM 166 CG ASP A 12 -12.336 7.322 1.804 1.00 0.00 C ATOM 167 OD1 ASP A 12 -13.035 6.780 0.912 1.00 0.00 O ATOM 168 OD2 ASP A 12 -11.372 6.742 2.359 1.00 0.00 O ATOM 0 HA ASP A 12 -11.984 9.464 0.386 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.474 8.875 3.304 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -13.799 8.876 2.157 1.00 0.00 H new ATOM 173 N ASP A 13 -12.940 11.740 0.241 1.00 0.00 N ATOM 174 CA ASP A 13 -13.559 13.060 0.064 1.00 0.00 C ATOM 175 C ASP A 13 -14.993 13.121 0.619 1.00 0.00 C ATOM 176 O ASP A 13 -15.381 14.127 1.209 1.00 0.00 O ATOM 177 CB ASP A 13 -13.532 13.421 -1.428 1.00 0.00 C ATOM 178 CG ASP A 13 -14.086 14.833 -1.690 1.00 0.00 C ATOM 179 OD1 ASP A 13 -13.359 15.821 -1.427 1.00 0.00 O ATOM 180 OD2 ASP A 13 -15.235 14.950 -2.184 1.00 0.00 O ATOM 0 H ASP A 13 -12.671 11.301 -0.639 1.00 0.00 H new ATOM 0 HA ASP A 13 -12.984 13.788 0.636 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -12.508 13.359 -1.797 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -14.118 12.692 -1.988 1.00 0.00 H new ATOM 185 N GLU A 14 -15.752 12.024 0.500 1.00 0.00 N ATOM 186 CA GLU A 14 -17.094 11.885 1.078 1.00 0.00 C ATOM 187 C GLU A 14 -17.050 11.868 2.617 1.00 0.00 C ATOM 188 O GLU A 14 -17.871 12.517 3.268 1.00 0.00 O ATOM 189 CB GLU A 14 -17.744 10.619 0.499 1.00 0.00 C ATOM 190 CG GLU A 14 -19.206 10.426 0.925 1.00 0.00 C ATOM 191 CD GLU A 14 -19.883 9.320 0.099 1.00 0.00 C ATOM 192 OE1 GLU A 14 -19.363 8.178 0.070 1.00 0.00 O ATOM 193 OE2 GLU A 14 -20.942 9.588 -0.522 1.00 0.00 O ATOM 0 H GLU A 14 -15.445 11.195 -0.009 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.701 12.750 0.811 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -17.694 10.661 -0.589 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -17.166 9.749 0.811 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -19.249 10.171 1.984 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -19.751 11.362 0.801 1.00 0.00 H new ATOM 200 N ALA A 15 -16.056 11.199 3.215 1.00 0.00 N ATOM 201 CA ALA A 15 -15.843 11.223 4.663 1.00 0.00 C ATOM 202 C ALA A 15 -15.427 12.617 5.148 1.00 0.00 C ATOM 203 O ALA A 15 -16.019 13.112 6.109 1.00 0.00 O ATOM 204 CB ALA A 15 -14.810 10.157 5.036 1.00 0.00 C ATOM 0 H ALA A 15 -15.380 10.628 2.708 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.782 10.993 5.166 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.647 10.170 6.114 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.176 9.175 4.736 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.871 10.366 4.524 1.00 0.00 H new ATOM 210 N VAL A 16 -14.477 13.266 4.460 1.00 0.00 N ATOM 211 CA VAL A 16 -14.055 14.660 4.728 1.00 0.00 C ATOM 212 C VAL A 16 -15.250 15.626 4.651 1.00 0.00 C ATOM 213 O VAL A 16 -15.418 16.475 5.526 1.00 0.00 O ATOM 214 CB VAL A 16 -12.927 15.120 3.769 1.00 0.00 C ATOM 215 CG1 VAL A 16 -12.575 16.610 3.935 1.00 0.00 C ATOM 216 CG2 VAL A 16 -11.639 14.328 4.028 1.00 0.00 C ATOM 0 H VAL A 16 -13.968 12.835 3.688 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.656 14.680 5.742 1.00 0.00 H new ATOM 0 HB VAL A 16 -13.310 14.946 2.763 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -11.780 16.876 3.239 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -13.456 17.217 3.728 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -12.240 16.793 4.956 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.860 14.666 3.345 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.314 14.488 5.056 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.826 13.266 3.868 1.00 0.00 H new ATOM 226 N LYS A 17 -16.126 15.461 3.652 1.00 0.00 N ATOM 227 CA LYS A 17 -17.363 16.238 3.513 1.00 0.00 C ATOM 228 C LYS A 17 -18.321 15.992 4.691 1.00 0.00 C ATOM 229 O LYS A 17 -18.795 16.958 5.289 1.00 0.00 O ATOM 230 CB LYS A 17 -17.994 15.905 2.148 1.00 0.00 C ATOM 231 CG LYS A 17 -19.180 16.821 1.804 1.00 0.00 C ATOM 232 CD LYS A 17 -19.842 16.454 0.463 1.00 0.00 C ATOM 233 CE LYS A 17 -18.906 16.495 -0.759 1.00 0.00 C ATOM 234 NZ LYS A 17 -18.429 17.872 -1.074 1.00 0.00 N ATOM 0 H LYS A 17 -15.993 14.775 2.908 1.00 0.00 H new ATOM 0 HA LYS A 17 -17.140 17.304 3.543 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -17.235 15.992 1.370 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -18.330 14.868 2.151 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -19.923 16.762 2.600 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -18.836 17.855 1.765 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -20.263 15.452 0.545 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -20.674 17.136 0.287 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -18.046 15.851 -0.575 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -19.429 16.089 -1.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -17.803 17.841 -1.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -19.245 18.484 -1.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -17.906 18.253 -0.260 1.00 0.00 H new ATOM 248 N GLU A 18 -18.559 14.728 5.074 1.00 0.00 N ATOM 249 CA GLU A 18 -19.436 14.398 6.204 1.00 0.00 C ATOM 250 C GLU A 18 -18.883 14.863 7.557 1.00 0.00 C ATOM 251 O GLU A 18 -19.628 15.499 8.293 1.00 0.00 O ATOM 252 CB GLU A 18 -19.764 12.900 6.255 1.00 0.00 C ATOM 253 CG GLU A 18 -20.853 12.508 5.251 1.00 0.00 C ATOM 254 CD GLU A 18 -21.584 11.237 5.705 1.00 0.00 C ATOM 255 OE1 GLU A 18 -22.408 11.335 6.648 1.00 0.00 O ATOM 256 OE2 GLU A 18 -21.356 10.153 5.118 1.00 0.00 O ATOM 0 H GLU A 18 -18.152 13.914 4.613 1.00 0.00 H new ATOM 0 HA GLU A 18 -20.357 14.953 6.024 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -18.861 12.325 6.050 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -20.089 12.636 7.261 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -21.567 13.325 5.145 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -20.407 12.345 4.270 1.00 0.00 H new ATOM 263 N VAL A 19 -17.613 14.612 7.899 1.00 0.00 N ATOM 264 CA VAL A 19 -17.049 14.979 9.225 1.00 0.00 C ATOM 265 C VAL A 19 -17.157 16.482 9.530 1.00 0.00 C ATOM 266 O VAL A 19 -17.390 16.853 10.678 1.00 0.00 O ATOM 267 CB VAL A 19 -15.608 14.455 9.406 1.00 0.00 C ATOM 268 CG1 VAL A 19 -14.621 15.079 8.428 1.00 0.00 C ATOM 269 CG2 VAL A 19 -15.089 14.650 10.835 1.00 0.00 C ATOM 0 H VAL A 19 -16.945 14.154 7.279 1.00 0.00 H new ATOM 0 HA VAL A 19 -17.671 14.476 9.966 1.00 0.00 H new ATOM 0 HB VAL A 19 -15.673 13.388 9.195 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.626 14.671 8.605 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -14.929 14.854 7.407 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -14.601 16.159 8.571 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -14.072 14.265 10.908 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -15.094 15.712 11.082 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.732 14.112 11.532 1.00 0.00 H new ATOM 279 N CYS A 20 -17.092 17.342 8.505 1.00 0.00 N ATOM 280 CA CYS A 20 -17.328 18.787 8.621 1.00 0.00 C ATOM 281 C CYS A 20 -18.719 19.103 9.230 1.00 0.00 C ATOM 282 O CYS A 20 -18.853 20.023 10.038 1.00 0.00 O ATOM 283 CB CYS A 20 -17.154 19.378 7.212 1.00 0.00 C ATOM 284 SG CYS A 20 -17.157 21.190 7.300 1.00 0.00 S ATOM 0 H CYS A 20 -16.870 17.047 7.554 1.00 0.00 H new ATOM 0 HA CYS A 20 -16.615 19.240 9.310 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -16.219 19.028 6.774 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -17.959 19.035 6.562 1.00 0.00 H new ATOM 0 HG CYS A 20 -16.817 21.567 8.497 1.00 0.00 H new ATOM 290 N GLU A 21 -19.741 18.308 8.888 1.00 0.00 N ATOM 291 CA GLU A 21 -21.127 18.472 9.347 1.00 0.00 C ATOM 292 C GLU A 21 -21.385 17.660 10.626 1.00 0.00 C ATOM 293 O GLU A 21 -21.836 18.198 11.637 1.00 0.00 O ATOM 294 CB GLU A 21 -22.127 18.019 8.264 1.00 0.00 C ATOM 295 CG GLU A 21 -21.790 18.545 6.869 1.00 0.00 C ATOM 296 CD GLU A 21 -22.942 18.285 5.887 1.00 0.00 C ATOM 297 OE1 GLU A 21 -23.000 17.187 5.285 1.00 0.00 O ATOM 298 OE2 GLU A 21 -23.798 19.184 5.713 1.00 0.00 O ATOM 0 H GLU A 21 -19.623 17.509 8.265 1.00 0.00 H new ATOM 0 HA GLU A 21 -21.271 19.532 9.554 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -22.153 16.930 8.237 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -23.127 18.355 8.539 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -21.586 19.614 6.920 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -20.882 18.064 6.505 1.00 0.00 H new ATOM 305 N LYS A 22 -21.055 16.361 10.586 1.00 0.00 N ATOM 306 CA LYS A 22 -21.222 15.399 11.689 1.00 0.00 C ATOM 307 C LYS A 22 -20.566 15.885 12.994 1.00 0.00 C ATOM 308 O LYS A 22 -21.175 15.812 14.066 1.00 0.00 O ATOM 309 CB LYS A 22 -20.586 14.058 11.267 1.00 0.00 C ATOM 310 CG LYS A 22 -21.426 13.174 10.325 1.00 0.00 C ATOM 311 CD LYS A 22 -22.542 12.446 11.092 1.00 0.00 C ATOM 312 CE LYS A 22 -23.232 11.326 10.293 1.00 0.00 C ATOM 313 NZ LYS A 22 -23.864 11.791 9.026 1.00 0.00 N ATOM 0 H LYS A 22 -20.649 15.934 9.754 1.00 0.00 H new ATOM 0 HA LYS A 22 -22.288 15.287 11.885 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -19.633 14.268 10.781 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -20.364 13.485 12.168 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -21.863 13.789 9.539 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -20.781 12.444 9.836 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -22.123 12.021 12.004 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -23.293 13.175 11.396 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -22.498 10.554 10.060 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -23.994 10.863 10.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -24.776 11.309 8.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -24.018 12.818 9.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -23.239 11.570 8.225 1.00 0.00 H new ATOM 327 N PHE A 23 -19.321 16.368 12.896 1.00 0.00 N ATOM 328 CA PHE A 23 -18.484 16.772 14.029 1.00 0.00 C ATOM 329 C PHE A 23 -18.414 18.298 14.250 1.00 0.00 C ATOM 330 O PHE A 23 -17.806 18.740 15.223 1.00 0.00 O ATOM 331 CB PHE A 23 -17.094 16.155 13.814 1.00 0.00 C ATOM 332 CG PHE A 23 -16.449 15.664 15.085 1.00 0.00 C ATOM 333 CD1 PHE A 23 -16.990 14.543 15.741 1.00 0.00 C ATOM 334 CD2 PHE A 23 -15.294 16.289 15.597 1.00 0.00 C ATOM 335 CE1 PHE A 23 -16.390 14.052 16.911 1.00 0.00 C ATOM 336 CE2 PHE A 23 -14.685 15.788 16.761 1.00 0.00 C ATOM 337 CZ PHE A 23 -15.233 14.672 17.422 1.00 0.00 C ATOM 0 H PHE A 23 -18.855 16.492 11.997 1.00 0.00 H new ATOM 0 HA PHE A 23 -18.937 16.400 14.948 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -17.179 15.323 13.115 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -16.444 16.897 13.350 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.870 14.059 15.343 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.878 17.151 15.096 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.815 13.199 17.419 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.795 16.260 17.149 1.00 0.00 H new ATOM 0 HZ PHE A 23 -14.767 14.292 18.319 1.00 0.00 H new ATOM 347 N GLU A 24 -19.023 19.094 13.360 1.00 0.00 N ATOM 348 CA GLU A 24 -19.141 20.563 13.455 1.00 0.00 C ATOM 349 C GLU A 24 -17.776 21.293 13.411 1.00 0.00 C ATOM 350 O GLU A 24 -17.597 22.361 14.002 1.00 0.00 O ATOM 351 CB GLU A 24 -20.011 20.984 14.661 1.00 0.00 C ATOM 352 CG GLU A 24 -21.412 20.358 14.642 1.00 0.00 C ATOM 353 CD GLU A 24 -22.270 20.902 15.792 1.00 0.00 C ATOM 354 OE1 GLU A 24 -22.244 20.318 16.903 1.00 0.00 O ATOM 355 OE2 GLU A 24 -22.982 21.916 15.596 1.00 0.00 O ATOM 0 H GLU A 24 -19.466 18.721 12.520 1.00 0.00 H new ATOM 0 HA GLU A 24 -19.662 20.891 12.556 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -19.505 20.699 15.583 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -20.105 22.070 14.672 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -21.897 20.570 13.689 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -21.332 19.274 14.724 1.00 0.00 H new ATOM 362 N CYS A 25 -16.805 20.702 12.705 1.00 0.00 N ATOM 363 CA CYS A 25 -15.429 21.189 12.538 1.00 0.00 C ATOM 364 C CYS A 25 -15.217 21.847 11.148 1.00 0.00 C ATOM 365 O CYS A 25 -16.159 22.424 10.591 1.00 0.00 O ATOM 366 CB CYS A 25 -14.506 19.988 12.825 1.00 0.00 C ATOM 367 SG CYS A 25 -14.756 18.689 11.577 1.00 0.00 S ATOM 0 H CYS A 25 -16.965 19.825 12.209 1.00 0.00 H new ATOM 0 HA CYS A 25 -15.193 21.993 13.235 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -13.465 20.311 12.820 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -14.712 19.591 13.819 1.00 0.00 H new ATOM 0 HG CYS A 25 -15.970 18.232 11.663 1.00 0.00 H new ATOM 373 N THR A 26 -14.000 21.766 10.582 1.00 0.00 N ATOM 374 CA THR A 26 -13.693 22.163 9.194 1.00 0.00 C ATOM 375 C THR A 26 -12.907 21.072 8.476 1.00 0.00 C ATOM 376 O THR A 26 -12.074 20.382 9.075 1.00 0.00 O ATOM 377 CB THR A 26 -12.943 23.506 9.117 1.00 0.00 C ATOM 378 OG1 THR A 26 -11.674 23.379 9.713 1.00 0.00 O ATOM 379 CG2 THR A 26 -13.698 24.639 9.808 1.00 0.00 C ATOM 0 H THR A 26 -13.185 21.416 11.086 1.00 0.00 H new ATOM 0 HA THR A 26 -14.649 22.299 8.689 1.00 0.00 H new ATOM 0 HB THR A 26 -12.852 23.757 8.060 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.200 24.235 9.660 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.125 25.562 9.724 1.00 0.00 H new ATOM 0 HG22 THR A 26 -14.670 24.771 9.333 1.00 0.00 H new ATOM 0 HG23 THR A 26 -13.838 24.394 10.861 1.00 0.00 H new ATOM 387 N GLU A 27 -13.130 20.970 7.162 1.00 0.00 N ATOM 388 CA GLU A 27 -12.371 20.082 6.271 1.00 0.00 C ATOM 389 C GLU A 27 -10.868 20.380 6.381 1.00 0.00 C ATOM 390 O GLU A 27 -10.056 19.467 6.500 1.00 0.00 O ATOM 391 CB GLU A 27 -12.830 20.274 4.814 1.00 0.00 C ATOM 392 CG GLU A 27 -14.319 19.981 4.590 1.00 0.00 C ATOM 393 CD GLU A 27 -14.721 20.218 3.125 1.00 0.00 C ATOM 394 OE1 GLU A 27 -14.701 21.388 2.670 1.00 0.00 O ATOM 395 OE2 GLU A 27 -15.083 19.245 2.423 1.00 0.00 O ATOM 0 H GLU A 27 -13.851 21.507 6.680 1.00 0.00 H new ATOM 0 HA GLU A 27 -12.554 19.050 6.571 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -12.621 21.300 4.509 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -12.240 19.623 4.168 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.534 18.949 4.866 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -14.919 20.617 5.241 1.00 0.00 H new ATOM 402 N SER A 28 -10.499 21.663 6.428 1.00 0.00 N ATOM 403 CA SER A 28 -9.112 22.122 6.562 1.00 0.00 C ATOM 404 C SER A 28 -8.443 21.624 7.854 1.00 0.00 C ATOM 405 O SER A 28 -7.295 21.180 7.798 1.00 0.00 O ATOM 406 CB SER A 28 -9.071 23.660 6.522 1.00 0.00 C ATOM 407 OG SER A 28 -9.762 24.193 5.397 1.00 0.00 O ATOM 0 H SER A 28 -11.170 22.429 6.373 1.00 0.00 H new ATOM 0 HA SER A 28 -8.552 21.703 5.726 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.512 24.056 7.437 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.033 23.992 6.498 1.00 0.00 H new ATOM 0 HG SER A 28 -9.710 25.171 5.415 1.00 0.00 H new ATOM 413 N GLU A 29 -9.141 21.643 9.001 1.00 0.00 N ATOM 414 CA GLU A 29 -8.557 21.179 10.269 1.00 0.00 C ATOM 415 C GLU A 29 -8.579 19.648 10.392 1.00 0.00 C ATOM 416 O GLU A 29 -7.664 19.069 10.983 1.00 0.00 O ATOM 417 CB GLU A 29 -9.232 21.852 11.473 1.00 0.00 C ATOM 418 CG GLU A 29 -8.858 23.338 11.607 1.00 0.00 C ATOM 419 CD GLU A 29 -7.420 23.520 12.126 1.00 0.00 C ATOM 420 OE1 GLU A 29 -6.465 23.565 11.313 1.00 0.00 O ATOM 421 OE2 GLU A 29 -7.239 23.629 13.362 1.00 0.00 O ATOM 0 H GLU A 29 -10.103 21.972 9.076 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.509 21.478 10.266 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.314 21.761 11.376 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.948 21.326 12.385 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.960 23.827 10.638 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.555 23.829 12.287 1.00 0.00 H new ATOM 428 N VAL A 30 -9.563 18.978 9.783 1.00 0.00 N ATOM 429 CA VAL A 30 -9.555 17.510 9.646 1.00 0.00 C ATOM 430 C VAL A 30 -8.331 17.063 8.836 1.00 0.00 C ATOM 431 O VAL A 30 -7.588 16.192 9.289 1.00 0.00 O ATOM 432 CB VAL A 30 -10.866 17.017 8.998 1.00 0.00 C ATOM 433 CG1 VAL A 30 -10.788 15.583 8.448 1.00 0.00 C ATOM 434 CG2 VAL A 30 -11.997 17.122 10.034 1.00 0.00 C ATOM 0 H VAL A 30 -10.381 19.428 9.374 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.489 17.063 10.638 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.059 17.655 8.136 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -11.747 15.309 8.009 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.011 15.527 7.686 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -10.551 14.895 9.259 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -12.931 16.777 9.590 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -11.756 16.504 10.899 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.107 18.160 10.349 1.00 0.00 H new ATOM 444 N MET A 31 -8.090 17.678 7.669 1.00 0.00 N ATOM 445 CA MET A 31 -6.900 17.406 6.852 1.00 0.00 C ATOM 446 C MET A 31 -5.606 17.766 7.594 1.00 0.00 C ATOM 447 O MET A 31 -4.667 16.974 7.571 1.00 0.00 O ATOM 448 CB MET A 31 -7.001 18.146 5.507 1.00 0.00 C ATOM 449 CG MET A 31 -8.069 17.506 4.610 1.00 0.00 C ATOM 450 SD MET A 31 -8.144 18.133 2.909 1.00 0.00 S ATOM 451 CE MET A 31 -8.734 19.818 3.215 1.00 0.00 C ATOM 0 H MET A 31 -8.714 18.377 7.266 1.00 0.00 H new ATOM 0 HA MET A 31 -6.861 16.335 6.655 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.246 19.194 5.681 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.035 18.125 5.002 1.00 0.00 H new ATOM 0 HG2 MET A 31 -7.891 16.431 4.574 1.00 0.00 H new ATOM 0 HG3 MET A 31 -9.044 17.652 5.075 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.887 20.328 2.264 1.00 0.00 H new ATOM 0 HE2 MET A 31 -9.676 19.780 3.762 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.995 20.361 3.804 1.00 0.00 H new ATOM 461 N ASN A 32 -5.564 18.886 8.323 1.00 0.00 N ATOM 462 CA ASN A 32 -4.437 19.249 9.187 1.00 0.00 C ATOM 463 C ASN A 32 -4.088 18.094 10.148 1.00 0.00 C ATOM 464 O ASN A 32 -2.975 17.572 10.089 1.00 0.00 O ATOM 465 CB ASN A 32 -4.765 20.564 9.917 1.00 0.00 C ATOM 466 CG ASN A 32 -3.640 21.125 10.782 1.00 0.00 C ATOM 467 OD1 ASN A 32 -2.541 20.588 10.868 1.00 0.00 O ATOM 468 ND2 ASN A 32 -3.892 22.233 11.457 1.00 0.00 N ATOM 0 H ASN A 32 -6.319 19.572 8.330 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.543 19.417 8.586 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.040 21.314 9.175 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.640 20.403 10.547 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.171 22.643 12.051 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.807 22.678 11.384 1.00 0.00 H new ATOM 475 N SER A 33 -5.032 17.606 10.961 1.00 0.00 N ATOM 476 CA SER A 33 -4.761 16.493 11.886 1.00 0.00 C ATOM 477 C SER A 33 -4.352 15.168 11.206 1.00 0.00 C ATOM 478 O SER A 33 -3.711 14.333 11.844 1.00 0.00 O ATOM 479 CB SER A 33 -5.962 16.221 12.799 1.00 0.00 C ATOM 480 OG SER A 33 -6.241 17.342 13.622 1.00 0.00 O ATOM 0 H SER A 33 -5.988 17.961 10.999 1.00 0.00 H new ATOM 0 HA SER A 33 -3.902 16.834 12.464 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.837 15.984 12.194 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.759 15.350 13.422 1.00 0.00 H new ATOM 0 HG SER A 33 -6.965 17.119 14.244 1.00 0.00 H new ATOM 486 N LEU A 34 -4.682 14.969 9.925 1.00 0.00 N ATOM 487 CA LEU A 34 -4.300 13.776 9.161 1.00 0.00 C ATOM 488 C LEU A 34 -2.920 13.904 8.489 1.00 0.00 C ATOM 489 O LEU A 34 -2.274 12.880 8.254 1.00 0.00 O ATOM 490 CB LEU A 34 -5.405 13.476 8.127 1.00 0.00 C ATOM 491 CG LEU A 34 -6.729 12.990 8.760 1.00 0.00 C ATOM 492 CD1 LEU A 34 -7.864 13.083 7.736 1.00 0.00 C ATOM 493 CD2 LEU A 34 -6.625 11.544 9.270 1.00 0.00 C ATOM 0 H LEU A 34 -5.228 15.639 9.384 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.204 12.942 9.857 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.600 14.376 7.544 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.044 12.718 7.432 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.938 13.636 9.612 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -8.793 12.739 8.190 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.979 14.118 7.414 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.628 12.459 6.874 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.577 11.243 9.707 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.381 10.882 8.439 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.842 11.480 10.026 1.00 0.00 H new ATOM 505 N TYR A 35 -2.452 15.127 8.199 1.00 0.00 N ATOM 506 CA TYR A 35 -1.200 15.370 7.459 1.00 0.00 C ATOM 507 C TYR A 35 -0.068 15.999 8.296 1.00 0.00 C ATOM 508 O TYR A 35 1.104 15.696 8.064 1.00 0.00 O ATOM 509 CB TYR A 35 -1.504 16.254 6.236 1.00 0.00 C ATOM 510 CG TYR A 35 -2.424 15.645 5.186 1.00 0.00 C ATOM 511 CD1 TYR A 35 -2.179 14.350 4.680 1.00 0.00 C ATOM 512 CD2 TYR A 35 -3.502 16.394 4.667 1.00 0.00 C ATOM 513 CE1 TYR A 35 -3.005 13.806 3.680 1.00 0.00 C ATOM 514 CE2 TYR A 35 -4.334 15.856 3.667 1.00 0.00 C ATOM 515 CZ TYR A 35 -4.084 14.559 3.166 1.00 0.00 C ATOM 516 OH TYR A 35 -4.860 14.051 2.169 1.00 0.00 O ATOM 0 H TYR A 35 -2.934 15.983 8.473 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.826 14.391 7.159 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.951 17.184 6.587 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -0.560 16.514 5.757 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.351 13.773 5.064 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -3.690 17.390 5.041 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.814 12.811 3.305 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.162 16.434 3.283 1.00 0.00 H new ATOM 0 HH TYR A 35 -5.557 14.699 1.935 1.00 0.00 H new ATOM 570 N GLN A 40 -4.591 10.335 15.976 1.00 0.00 N ATOM 571 CA GLN A 40 -5.304 10.126 17.247 1.00 0.00 C ATOM 572 C GLN A 40 -5.983 11.410 17.774 1.00 0.00 C ATOM 573 O GLN A 40 -6.672 11.372 18.796 1.00 0.00 O ATOM 574 CB GLN A 40 -4.345 9.535 18.299 1.00 0.00 C ATOM 575 CG GLN A 40 -3.709 8.187 17.899 1.00 0.00 C ATOM 576 CD GLN A 40 -4.716 7.058 17.653 1.00 0.00 C ATOM 577 OE1 GLN A 40 -5.834 7.040 18.161 1.00 0.00 O ATOM 578 NE2 GLN A 40 -4.364 6.061 16.864 1.00 0.00 N ATOM 0 HA GLN A 40 -6.108 9.416 17.054 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.549 10.255 18.492 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.889 9.403 19.234 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.117 8.333 16.995 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.020 7.877 18.685 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.440 6.055 16.431 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.015 5.296 16.687 1.00 0.00 H new ATOM 587 N ASP A 41 -5.821 12.549 17.088 1.00 0.00 N ATOM 588 CA ASP A 41 -6.568 13.782 17.341 1.00 0.00 C ATOM 589 C ASP A 41 -8.070 13.606 17.040 1.00 0.00 C ATOM 590 O ASP A 41 -8.451 12.914 16.091 1.00 0.00 O ATOM 591 CB ASP A 41 -5.990 14.920 16.492 1.00 0.00 C ATOM 592 CG ASP A 41 -6.816 16.203 16.623 1.00 0.00 C ATOM 593 OD1 ASP A 41 -6.680 16.901 17.654 1.00 0.00 O ATOM 594 OD2 ASP A 41 -7.616 16.476 15.698 1.00 0.00 O ATOM 0 H ASP A 41 -5.151 12.638 16.324 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.469 14.028 18.398 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.962 15.116 16.798 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.958 14.613 15.446 1.00 0.00 H new ATOM 599 N GLN A 42 -8.921 14.286 17.819 1.00 0.00 N ATOM 600 CA GLN A 42 -10.384 14.221 17.726 1.00 0.00 C ATOM 601 C GLN A 42 -10.931 14.367 16.298 1.00 0.00 C ATOM 602 O GLN A 42 -11.863 13.649 15.944 1.00 0.00 O ATOM 603 CB GLN A 42 -11.017 15.267 18.664 1.00 0.00 C ATOM 604 CG GLN A 42 -10.627 16.736 18.397 1.00 0.00 C ATOM 605 CD GLN A 42 -11.217 17.726 19.409 1.00 0.00 C ATOM 606 OE1 GLN A 42 -12.069 17.415 20.236 1.00 0.00 O ATOM 607 NE2 GLN A 42 -10.784 18.972 19.392 1.00 0.00 N ATOM 0 H GLN A 42 -8.600 14.916 18.554 1.00 0.00 H new ATOM 0 HA GLN A 42 -10.666 13.217 18.042 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -12.101 15.181 18.594 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -10.744 15.019 19.690 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -9.540 16.822 18.410 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -10.957 17.014 17.396 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -10.076 19.257 18.715 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -11.157 19.651 20.056 1.00 0.00 H new ATOM 616 N LEU A 43 -10.353 15.234 15.459 1.00 0.00 N ATOM 617 CA LEU A 43 -10.853 15.486 14.105 1.00 0.00 C ATOM 618 C LEU A 43 -10.492 14.353 13.135 1.00 0.00 C ATOM 619 O LEU A 43 -11.303 13.977 12.289 1.00 0.00 O ATOM 620 CB LEU A 43 -10.294 16.832 13.614 1.00 0.00 C ATOM 621 CG LEU A 43 -10.624 18.062 14.488 1.00 0.00 C ATOM 622 CD1 LEU A 43 -10.144 19.324 13.768 1.00 0.00 C ATOM 623 CD2 LEU A 43 -12.120 18.181 14.791 1.00 0.00 C ATOM 0 H LEU A 43 -9.526 15.780 15.700 1.00 0.00 H new ATOM 0 HA LEU A 43 -11.942 15.527 14.137 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.210 16.746 13.537 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -10.672 17.014 12.608 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.112 17.941 15.443 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -10.372 20.199 14.377 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -9.068 19.264 13.608 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -10.650 19.409 12.806 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -12.297 19.062 15.408 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -12.674 18.275 13.857 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.455 17.291 15.324 1.00 0.00 H new ATOM 635 N ALA A 44 -9.297 13.775 13.281 1.00 0.00 N ATOM 636 CA ALA A 44 -8.892 12.572 12.553 1.00 0.00 C ATOM 637 C ALA A 44 -9.665 11.333 13.041 1.00 0.00 C ATOM 638 O ALA A 44 -10.167 10.555 12.229 1.00 0.00 O ATOM 639 CB ALA A 44 -7.378 12.405 12.713 1.00 0.00 C ATOM 0 H ALA A 44 -8.579 14.132 13.912 1.00 0.00 H new ATOM 0 HA ALA A 44 -9.133 12.677 11.495 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.052 11.513 12.178 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.870 13.279 12.305 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.133 12.304 13.770 1.00 0.00 H new ATOM 645 N VAL A 45 -9.838 11.190 14.359 1.00 0.00 N ATOM 646 CA VAL A 45 -10.671 10.145 14.977 1.00 0.00 C ATOM 647 C VAL A 45 -12.118 10.219 14.464 1.00 0.00 C ATOM 648 O VAL A 45 -12.647 9.193 14.050 1.00 0.00 O ATOM 649 CB VAL A 45 -10.600 10.214 16.520 1.00 0.00 C ATOM 650 CG1 VAL A 45 -11.655 9.341 17.226 1.00 0.00 C ATOM 651 CG2 VAL A 45 -9.211 9.760 17.000 1.00 0.00 C ATOM 0 H VAL A 45 -9.397 11.807 15.041 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.272 9.175 14.681 1.00 0.00 H new ATOM 0 HB VAL A 45 -10.798 11.254 16.781 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.545 9.439 18.306 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -12.653 9.667 16.932 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -11.515 8.298 16.941 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -9.167 9.811 18.088 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.032 8.734 16.677 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -8.448 10.413 16.575 1.00 0.00 H new ATOM 661 N ALA A 46 -12.737 11.406 14.404 1.00 0.00 N ATOM 662 CA ALA A 46 -14.064 11.610 13.811 1.00 0.00 C ATOM 663 C ALA A 46 -14.129 11.134 12.350 1.00 0.00 C ATOM 664 O ALA A 46 -15.000 10.338 12.001 1.00 0.00 O ATOM 665 CB ALA A 46 -14.422 13.089 13.949 1.00 0.00 C ATOM 0 H ALA A 46 -12.323 12.263 14.771 1.00 0.00 H new ATOM 0 HA ALA A 46 -14.797 11.003 14.343 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.406 13.267 13.515 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.436 13.363 15.004 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.680 13.693 13.427 1.00 0.00 H new ATOM 671 N TYR A 47 -13.168 11.539 11.516 1.00 0.00 N ATOM 672 CA TYR A 47 -13.024 11.064 10.135 1.00 0.00 C ATOM 673 C TYR A 47 -12.925 9.520 10.050 1.00 0.00 C ATOM 674 O TYR A 47 -13.668 8.906 9.286 1.00 0.00 O ATOM 675 CB TYR A 47 -11.823 11.797 9.512 1.00 0.00 C ATOM 676 CG TYR A 47 -11.245 11.184 8.254 1.00 0.00 C ATOM 677 CD1 TYR A 47 -11.750 11.538 6.988 1.00 0.00 C ATOM 678 CD2 TYR A 47 -10.175 10.274 8.357 1.00 0.00 C ATOM 679 CE1 TYR A 47 -11.196 10.972 5.825 1.00 0.00 C ATOM 680 CE2 TYR A 47 -9.616 9.705 7.196 1.00 0.00 C ATOM 681 CZ TYR A 47 -10.131 10.049 5.927 1.00 0.00 C ATOM 682 OH TYR A 47 -9.628 9.468 4.803 1.00 0.00 O ATOM 0 H TYR A 47 -12.455 12.218 11.785 1.00 0.00 H new ATOM 0 HA TYR A 47 -13.918 11.299 9.558 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -12.125 12.820 9.287 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -11.032 11.855 10.259 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -12.563 12.244 6.910 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.782 10.012 9.328 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.585 11.243 4.855 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -8.796 9.007 7.276 1.00 0.00 H new ATOM 0 HH TYR A 47 -10.115 9.797 4.019 1.00 0.00 H new ATOM 692 N HIS A 48 -12.096 8.874 10.873 1.00 0.00 N ATOM 693 CA HIS A 48 -11.984 7.407 10.914 1.00 0.00 C ATOM 694 C HIS A 48 -13.282 6.706 11.385 1.00 0.00 C ATOM 695 O HIS A 48 -13.709 5.729 10.763 1.00 0.00 O ATOM 696 CB HIS A 48 -10.781 7.015 11.793 1.00 0.00 C ATOM 697 CG HIS A 48 -9.435 7.377 11.210 1.00 0.00 C ATOM 698 ND1 HIS A 48 -8.949 7.007 9.972 1.00 0.00 N ATOM 699 CD2 HIS A 48 -8.431 8.074 11.835 1.00 0.00 C ATOM 700 CE1 HIS A 48 -7.700 7.487 9.851 1.00 0.00 C ATOM 701 NE2 HIS A 48 -7.334 8.143 10.966 1.00 0.00 N ATOM 0 H HIS A 48 -11.481 9.351 11.532 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.823 7.058 9.894 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.884 7.499 12.764 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.810 5.939 11.968 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.479 8.497 12.828 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -7.076 7.363 8.978 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.439 8.599 11.143 1.00 0.00 H new ATOM 709 N LEU A 49 -13.955 7.224 12.423 1.00 0.00 N ATOM 710 CA LEU A 49 -15.251 6.721 12.916 1.00 0.00 C ATOM 711 C LEU A 49 -16.360 6.870 11.868 1.00 0.00 C ATOM 712 O LEU A 49 -17.211 5.994 11.735 1.00 0.00 O ATOM 713 CB LEU A 49 -15.621 7.476 14.213 1.00 0.00 C ATOM 714 CG LEU A 49 -15.224 6.736 15.509 1.00 0.00 C ATOM 715 CD1 LEU A 49 -13.749 6.314 15.581 1.00 0.00 C ATOM 716 CD2 LEU A 49 -15.554 7.628 16.715 1.00 0.00 C ATOM 0 H LEU A 49 -13.608 8.021 12.956 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.154 5.655 13.122 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -15.137 8.453 14.203 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -16.696 7.653 14.223 1.00 0.00 H new ATOM 0 HG LEU A 49 -15.800 5.810 15.517 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -13.563 5.802 16.525 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -13.522 5.643 14.753 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -13.114 7.198 15.516 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -15.277 7.113 17.635 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -14.997 8.562 16.640 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -16.623 7.843 16.727 1.00 0.00 H new ATOM 728 N ILE A 50 -16.343 7.955 11.091 1.00 0.00 N ATOM 729 CA ILE A 50 -17.294 8.180 9.989 1.00 0.00 C ATOM 730 C ILE A 50 -17.025 7.235 8.814 1.00 0.00 C ATOM 731 O ILE A 50 -17.975 6.784 8.184 1.00 0.00 O ATOM 732 CB ILE A 50 -17.299 9.684 9.625 1.00 0.00 C ATOM 733 CG1 ILE A 50 -18.043 10.423 10.763 1.00 0.00 C ATOM 734 CG2 ILE A 50 -17.958 9.982 8.264 1.00 0.00 C ATOM 735 CD1 ILE A 50 -17.797 11.925 10.766 1.00 0.00 C ATOM 0 H ILE A 50 -15.667 8.710 11.206 1.00 0.00 H new ATOM 0 HA ILE A 50 -18.307 7.930 10.304 1.00 0.00 H new ATOM 0 HB ILE A 50 -16.269 10.027 9.525 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -19.113 10.237 10.669 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -17.730 10.009 11.721 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -17.927 11.054 8.072 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -17.419 9.456 7.476 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -18.995 9.646 8.280 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -18.347 12.382 11.588 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -16.732 12.119 10.890 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -18.136 12.351 9.822 1.00 0.00 H new ATOM 747 N ILE A 51 -15.772 6.851 8.557 1.00 0.00 N ATOM 748 CA ILE A 51 -15.432 5.803 7.570 1.00 0.00 C ATOM 749 C ILE A 51 -15.891 4.412 8.042 1.00 0.00 C ATOM 750 O ILE A 51 -16.350 3.616 7.226 1.00 0.00 O ATOM 751 CB ILE A 51 -13.924 5.893 7.209 1.00 0.00 C ATOM 752 CG1 ILE A 51 -13.717 7.148 6.335 1.00 0.00 C ATOM 753 CG2 ILE A 51 -13.414 4.642 6.472 1.00 0.00 C ATOM 754 CD1 ILE A 51 -12.258 7.512 6.059 1.00 0.00 C ATOM 0 H ILE A 51 -14.959 7.253 9.023 1.00 0.00 H new ATOM 0 HA ILE A 51 -15.984 5.974 6.646 1.00 0.00 H new ATOM 0 HB ILE A 51 -13.350 5.959 8.133 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -14.224 6.996 5.382 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -14.201 7.995 6.822 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.355 4.760 6.245 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -13.554 3.765 7.104 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -13.972 4.513 5.544 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -12.217 8.407 5.438 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -11.746 7.702 7.002 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -11.769 6.687 5.540 1.00 0.00 H new ATOM 766 N ASP A 52 -15.831 4.100 9.336 1.00 0.00 N ATOM 767 CA ASP A 52 -16.446 2.883 9.889 1.00 0.00 C ATOM 768 C ASP A 52 -17.975 2.898 9.750 1.00 0.00 C ATOM 769 O ASP A 52 -18.558 1.918 9.292 1.00 0.00 O ATOM 770 CB ASP A 52 -16.040 2.711 11.357 1.00 0.00 C ATOM 771 CG ASP A 52 -16.409 1.313 11.872 1.00 0.00 C ATOM 772 OD1 ASP A 52 -15.706 0.342 11.507 1.00 0.00 O ATOM 773 OD2 ASP A 52 -17.388 1.189 12.648 1.00 0.00 O ATOM 0 H ASP A 52 -15.358 4.677 10.032 1.00 0.00 H new ATOM 0 HA ASP A 52 -16.079 2.034 9.313 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -14.967 2.869 11.462 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -16.534 3.468 11.965 1.00 0.00 H new ATOM 778 N ASN A 53 -18.620 4.024 10.072 1.00 0.00 N ATOM 779 CA ASN A 53 -20.063 4.218 9.914 1.00 0.00 C ATOM 780 C ASN A 53 -20.497 4.014 8.447 1.00 0.00 C ATOM 781 O ASN A 53 -21.322 3.149 8.156 1.00 0.00 O ATOM 782 CB ASN A 53 -20.435 5.609 10.455 1.00 0.00 C ATOM 783 CG ASN A 53 -21.936 5.866 10.406 1.00 0.00 C ATOM 784 OD1 ASN A 53 -22.481 6.262 9.385 1.00 0.00 O ATOM 785 ND2 ASN A 53 -22.639 5.636 11.498 1.00 0.00 N ATOM 0 H ASN A 53 -18.144 4.840 10.457 1.00 0.00 H new ATOM 0 HA ASN A 53 -20.605 3.468 10.490 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -20.086 5.702 11.484 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -19.919 6.373 9.873 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -23.648 5.788 11.497 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -22.174 5.306 12.344 1.00 0.00 H new ATOM 792 N ARG A 54 -19.860 4.743 7.520 1.00 0.00 N ATOM 793 CA ARG A 54 -20.076 4.724 6.066 1.00 0.00 C ATOM 794 C ARG A 54 -19.950 3.327 5.435 1.00 0.00 C ATOM 795 O ARG A 54 -20.705 2.999 4.522 1.00 0.00 O ATOM 796 CB ARG A 54 -19.064 5.719 5.473 1.00 0.00 C ATOM 797 CG ARG A 54 -19.044 5.859 3.946 1.00 0.00 C ATOM 798 CD ARG A 54 -18.009 6.931 3.579 1.00 0.00 C ATOM 799 NE ARG A 54 -17.815 7.014 2.123 1.00 0.00 N ATOM 800 CZ ARG A 54 -16.710 6.793 1.427 1.00 0.00 C ATOM 801 NH1 ARG A 54 -15.592 6.355 1.966 1.00 0.00 N ATOM 802 NH2 ARG A 54 -16.745 7.041 0.142 1.00 0.00 N ATOM 0 H ARG A 54 -19.131 5.406 7.784 1.00 0.00 H new ATOM 0 HA ARG A 54 -21.103 5.012 5.842 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -19.263 6.701 5.901 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -18.067 5.425 5.800 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -18.788 4.908 3.480 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -20.030 6.140 3.577 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -18.335 7.899 3.960 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -17.059 6.702 4.062 1.00 0.00 H new ATOM 0 HE ARG A 54 -18.638 7.275 1.579 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -15.548 6.169 2.968 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.770 6.202 1.382 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -17.602 7.391 -0.287 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.915 6.884 -0.430 1.00 0.00 H new ATOM 816 N ARG A 55 -19.024 2.507 5.941 1.00 0.00 N ATOM 817 CA ARG A 55 -18.824 1.116 5.497 1.00 0.00 C ATOM 818 C ARG A 55 -19.779 0.121 6.175 1.00 0.00 C ATOM 819 O ARG A 55 -20.479 -0.629 5.495 1.00 0.00 O ATOM 820 CB ARG A 55 -17.371 0.686 5.753 1.00 0.00 C ATOM 821 CG ARG A 55 -16.368 1.391 4.823 1.00 0.00 C ATOM 822 CD ARG A 55 -14.926 0.996 5.160 1.00 0.00 C ATOM 823 NE ARG A 55 -14.571 1.413 6.530 1.00 0.00 N ATOM 824 CZ ARG A 55 -13.623 0.891 7.303 1.00 0.00 C ATOM 825 NH1 ARG A 55 -12.848 -0.093 6.891 1.00 0.00 N ATOM 826 NH2 ARG A 55 -13.429 1.361 8.518 1.00 0.00 N ATOM 0 H ARG A 55 -18.381 2.790 6.681 1.00 0.00 H new ATOM 0 HA ARG A 55 -19.045 1.097 4.430 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -17.111 0.900 6.790 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -17.287 -0.393 5.620 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -16.586 1.133 3.787 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.482 2.471 4.913 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.808 -0.083 5.062 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.243 1.457 4.447 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.110 2.183 6.926 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.966 -0.477 5.953 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.130 -0.470 7.510 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.006 2.126 8.867 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.702 0.960 9.110 1.00 0.00 H new