USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=11 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 22 LYS NZ :NH3+ 145:sc= 0.0391 (180deg=0) USER MOD Set 1.2: A 53 ASN : amide:sc= -0.392 X(o=-0.35,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 175:sc= 1.11 (180deg=1.09) USER MOD Single : A 20 CYS SG : rot 47:sc= 0.593 USER MOD Single : A 25 CYS SG : rot -55:sc= -0.31 USER MOD Single : A 26 THR OG1 : rot -89:sc= 1.07 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl -175:sc=-0.000549 (180deg=-0.0543) USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 161:sc= 1.28 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc=-0.00532 X(o=-0.0053,f=-0.37) USER MOD Single : A 42 GLN : amide:sc= -0.0481 X(o=-0.048,f=-0.071) USER MOD Single : A 47 TYR OH : rot -10:sc= 0.102 USER MOD Single : A 48 HIS : no HE2:sc= 0.355 K(o=0.36,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 161 N ASP A 12 -10.618 9.558 1.668 1.00 0.00 N ATOM 162 CA ASP A 12 -12.015 9.617 1.218 1.00 0.00 C ATOM 163 C ASP A 12 -12.531 11.053 1.407 1.00 0.00 C ATOM 164 O ASP A 12 -12.902 11.454 2.512 1.00 0.00 O ATOM 165 CB ASP A 12 -12.898 8.628 2.005 1.00 0.00 C ATOM 166 CG ASP A 12 -12.778 7.172 1.543 1.00 0.00 C ATOM 167 OD1 ASP A 12 -13.585 6.754 0.681 1.00 0.00 O ATOM 168 OD2 ASP A 12 -11.968 6.408 2.115 1.00 0.00 O ATOM 0 HA ASP A 12 -12.063 9.335 0.166 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.635 8.685 3.061 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -13.939 8.940 1.919 1.00 0.00 H new ATOM 173 N ASP A 13 -12.581 11.831 0.324 1.00 0.00 N ATOM 174 CA ASP A 13 -13.052 13.225 0.329 1.00 0.00 C ATOM 175 C ASP A 13 -14.527 13.342 0.749 1.00 0.00 C ATOM 176 O ASP A 13 -14.906 14.282 1.447 1.00 0.00 O ATOM 177 CB ASP A 13 -12.820 13.816 -1.067 1.00 0.00 C ATOM 178 CG ASP A 13 -13.193 15.304 -1.134 1.00 0.00 C ATOM 179 OD1 ASP A 13 -12.435 16.137 -0.580 1.00 0.00 O ATOM 180 OD2 ASP A 13 -14.227 15.633 -1.764 1.00 0.00 O ATOM 0 H ASP A 13 -12.291 11.508 -0.599 1.00 0.00 H new ATOM 0 HA ASP A 13 -12.487 13.788 1.072 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -11.773 13.693 -1.343 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -13.410 13.262 -1.797 1.00 0.00 H new ATOM 185 N GLU A 14 -15.344 12.339 0.407 1.00 0.00 N ATOM 186 CA GLU A 14 -16.725 12.215 0.890 1.00 0.00 C ATOM 187 C GLU A 14 -16.775 12.052 2.420 1.00 0.00 C ATOM 188 O GLU A 14 -17.607 12.679 3.079 1.00 0.00 O ATOM 189 CB GLU A 14 -17.414 11.020 0.217 1.00 0.00 C ATOM 190 CG GLU A 14 -17.552 11.161 -1.305 1.00 0.00 C ATOM 191 CD GLU A 14 -18.382 10.013 -1.895 1.00 0.00 C ATOM 192 OE1 GLU A 14 -17.982 8.833 -1.741 1.00 0.00 O ATOM 193 OE2 GLU A 14 -19.451 10.279 -2.497 1.00 0.00 O ATOM 0 H GLU A 14 -15.063 11.584 -0.218 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.252 13.133 0.630 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -16.849 10.115 0.439 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -18.405 10.892 0.652 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -18.024 12.114 -1.543 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -16.563 11.171 -1.763 1.00 0.00 H new ATOM 200 N ALA A 15 -15.847 11.280 3.010 1.00 0.00 N ATOM 201 CA ALA A 15 -15.727 11.179 4.466 1.00 0.00 C ATOM 202 C ALA A 15 -15.261 12.512 5.071 1.00 0.00 C ATOM 203 O ALA A 15 -15.826 12.930 6.077 1.00 0.00 O ATOM 204 CB ALA A 15 -14.801 10.015 4.841 1.00 0.00 C ATOM 0 H ALA A 15 -15.170 10.717 2.495 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.709 10.967 4.890 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.720 9.950 5.926 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.211 9.083 4.451 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.813 10.183 4.412 1.00 0.00 H new ATOM 210 N VAL A 16 -14.313 13.222 4.447 1.00 0.00 N ATOM 211 CA VAL A 16 -13.869 14.556 4.926 1.00 0.00 C ATOM 212 C VAL A 16 -15.062 15.523 5.003 1.00 0.00 C ATOM 213 O VAL A 16 -15.268 16.165 6.035 1.00 0.00 O ATOM 214 CB VAL A 16 -12.747 15.175 4.051 1.00 0.00 C ATOM 215 CG1 VAL A 16 -12.326 16.568 4.557 1.00 0.00 C ATOM 216 CG2 VAL A 16 -11.490 14.295 4.016 1.00 0.00 C ATOM 0 H VAL A 16 -13.832 12.902 3.606 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.451 14.402 5.921 1.00 0.00 H new ATOM 0 HB VAL A 16 -13.172 15.253 3.050 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -11.539 16.965 3.916 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -13.185 17.238 4.534 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -11.956 16.487 5.579 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.732 14.768 3.392 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.103 14.173 5.028 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.741 13.318 3.604 1.00 0.00 H new ATOM 226 N LYS A 17 -15.901 15.568 3.958 1.00 0.00 N ATOM 227 CA LYS A 17 -17.164 16.318 3.960 1.00 0.00 C ATOM 228 C LYS A 17 -18.111 15.834 5.075 1.00 0.00 C ATOM 229 O LYS A 17 -18.652 16.654 5.814 1.00 0.00 O ATOM 230 CB LYS A 17 -17.819 16.209 2.570 1.00 0.00 C ATOM 231 CG LYS A 17 -18.960 17.226 2.404 1.00 0.00 C ATOM 232 CD LYS A 17 -19.694 17.083 1.062 1.00 0.00 C ATOM 233 CE LYS A 17 -20.574 15.824 0.960 1.00 0.00 C ATOM 234 NZ LYS A 17 -21.822 15.931 1.769 1.00 0.00 N ATOM 0 H LYS A 17 -15.720 15.080 3.081 1.00 0.00 H new ATOM 0 HA LYS A 17 -16.953 17.366 4.171 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -17.067 16.375 1.798 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -18.206 15.200 2.427 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -19.674 17.101 3.218 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -18.556 18.235 2.486 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -20.318 17.963 0.905 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -18.959 17.066 0.258 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -20.836 15.651 -0.084 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -20.003 14.958 1.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -22.418 15.096 1.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -21.578 15.984 2.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -22.342 16.789 1.494 1.00 0.00 H new ATOM 248 N GLU A 18 -18.245 14.517 5.261 1.00 0.00 N ATOM 249 CA GLU A 18 -19.056 13.948 6.336 1.00 0.00 C ATOM 250 C GLU A 18 -18.537 14.348 7.730 1.00 0.00 C ATOM 251 O GLU A 18 -19.350 14.749 8.554 1.00 0.00 O ATOM 252 CB GLU A 18 -19.217 12.430 6.172 1.00 0.00 C ATOM 253 CG GLU A 18 -20.377 11.904 7.034 1.00 0.00 C ATOM 254 CD GLU A 18 -20.729 10.427 6.760 1.00 0.00 C ATOM 255 OE1 GLU A 18 -20.510 9.923 5.632 1.00 0.00 O ATOM 256 OE2 GLU A 18 -21.286 9.776 7.675 1.00 0.00 O ATOM 0 H GLU A 18 -17.794 13.818 4.670 1.00 0.00 H new ATOM 0 HA GLU A 18 -20.054 14.379 6.256 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -19.400 12.191 5.124 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -18.291 11.929 6.456 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -20.117 12.018 8.086 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -21.259 12.518 6.855 1.00 0.00 H new ATOM 263 N VAL A 19 -17.223 14.348 8.001 1.00 0.00 N ATOM 264 CA VAL A 19 -16.696 14.870 9.285 1.00 0.00 C ATOM 265 C VAL A 19 -17.041 16.352 9.473 1.00 0.00 C ATOM 266 O VAL A 19 -17.485 16.738 10.553 1.00 0.00 O ATOM 267 CB VAL A 19 -15.178 14.670 9.488 1.00 0.00 C ATOM 268 CG1 VAL A 19 -14.768 15.017 10.933 1.00 0.00 C ATOM 269 CG2 VAL A 19 -14.702 13.236 9.248 1.00 0.00 C ATOM 0 H VAL A 19 -16.509 13.999 7.362 1.00 0.00 H new ATOM 0 HA VAL A 19 -17.195 14.268 10.044 1.00 0.00 H new ATOM 0 HB VAL A 19 -14.718 15.330 8.753 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.695 14.869 11.052 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -15.016 16.058 11.142 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -15.303 14.370 11.628 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -13.626 13.178 9.410 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -15.210 12.563 9.939 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -14.931 12.943 8.223 1.00 0.00 H new ATOM 279 N CYS A 20 -16.899 17.177 8.429 1.00 0.00 N ATOM 280 CA CYS A 20 -17.279 18.590 8.474 1.00 0.00 C ATOM 281 C CYS A 20 -18.740 18.794 8.936 1.00 0.00 C ATOM 282 O CYS A 20 -18.972 19.519 9.908 1.00 0.00 O ATOM 283 CB CYS A 20 -16.954 19.214 7.104 1.00 0.00 C ATOM 284 SG CYS A 20 -17.642 20.887 6.957 1.00 0.00 S ATOM 0 H CYS A 20 -16.517 16.882 7.530 1.00 0.00 H new ATOM 0 HA CYS A 20 -16.699 19.113 9.234 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -15.873 19.250 6.966 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -17.355 18.583 6.311 1.00 0.00 H new ATOM 0 HG CYS A 20 -17.359 21.568 8.028 1.00 0.00 H new ATOM 290 N GLU A 21 -19.705 18.120 8.302 1.00 0.00 N ATOM 291 CA GLU A 21 -21.136 18.307 8.600 1.00 0.00 C ATOM 292 C GLU A 21 -21.640 17.524 9.834 1.00 0.00 C ATOM 293 O GLU A 21 -22.483 18.035 10.578 1.00 0.00 O ATOM 294 CB GLU A 21 -21.983 18.009 7.345 1.00 0.00 C ATOM 295 CG GLU A 21 -22.018 16.534 6.926 1.00 0.00 C ATOM 296 CD GLU A 21 -22.657 16.365 5.541 1.00 0.00 C ATOM 297 OE1 GLU A 21 -23.903 16.471 5.428 1.00 0.00 O ATOM 298 OE2 GLU A 21 -21.922 16.120 4.555 1.00 0.00 O ATOM 0 H GLU A 21 -19.522 17.432 7.571 1.00 0.00 H new ATOM 0 HA GLU A 21 -21.258 19.355 8.875 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -23.004 18.345 7.525 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -21.595 18.599 6.514 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -21.005 16.133 6.913 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -22.580 15.958 7.661 1.00 0.00 H new ATOM 305 N LYS A 22 -21.134 16.310 10.087 1.00 0.00 N ATOM 306 CA LYS A 22 -21.607 15.425 11.168 1.00 0.00 C ATOM 307 C LYS A 22 -20.933 15.746 12.516 1.00 0.00 C ATOM 308 O LYS A 22 -21.614 15.825 13.541 1.00 0.00 O ATOM 309 CB LYS A 22 -21.376 13.963 10.729 1.00 0.00 C ATOM 310 CG LYS A 22 -22.086 12.914 11.605 1.00 0.00 C ATOM 311 CD LYS A 22 -21.832 11.503 11.060 1.00 0.00 C ATOM 312 CE LYS A 22 -22.670 10.429 11.777 1.00 0.00 C ATOM 313 NZ LYS A 22 -22.200 10.148 13.165 1.00 0.00 N ATOM 0 H LYS A 22 -20.373 15.906 9.541 1.00 0.00 H new ATOM 0 HA LYS A 22 -22.672 15.588 11.335 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -21.715 13.848 9.700 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -20.305 13.759 10.736 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -21.726 12.985 12.632 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -23.157 13.115 11.628 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -22.059 11.483 9.994 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -20.774 11.262 11.165 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -23.711 10.752 11.811 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -22.641 9.507 11.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -23.018 9.937 13.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -21.557 9.331 13.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -21.698 10.980 13.537 1.00 0.00 H new ATOM 327 N PHE A 23 -19.611 15.961 12.512 1.00 0.00 N ATOM 328 CA PHE A 23 -18.826 16.338 13.697 1.00 0.00 C ATOM 329 C PHE A 23 -18.824 17.854 13.992 1.00 0.00 C ATOM 330 O PHE A 23 -18.426 18.252 15.088 1.00 0.00 O ATOM 331 CB PHE A 23 -17.405 15.775 13.542 1.00 0.00 C ATOM 332 CG PHE A 23 -16.731 15.453 14.861 1.00 0.00 C ATOM 333 CD1 PHE A 23 -17.098 14.287 15.558 1.00 0.00 C ATOM 334 CD2 PHE A 23 -15.737 16.301 15.385 1.00 0.00 C ATOM 335 CE1 PHE A 23 -16.474 13.967 16.777 1.00 0.00 C ATOM 336 CE2 PHE A 23 -15.110 15.977 16.601 1.00 0.00 C ATOM 337 CZ PHE A 23 -15.477 14.810 17.298 1.00 0.00 C ATOM 0 H PHE A 23 -19.045 15.876 11.668 1.00 0.00 H new ATOM 0 HA PHE A 23 -19.306 15.899 14.572 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -17.446 14.871 12.935 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -16.795 16.497 12.999 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.861 13.636 15.156 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -15.457 17.199 14.854 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.761 13.074 17.313 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -14.345 16.625 17.002 1.00 0.00 H new ATOM 0 HZ PHE A 23 -14.993 14.563 18.231 1.00 0.00 H new ATOM 347 N GLU A 24 -19.282 18.685 13.042 1.00 0.00 N ATOM 348 CA GLU A 24 -19.478 20.141 13.174 1.00 0.00 C ATOM 349 C GLU A 24 -18.131 20.877 13.323 1.00 0.00 C ATOM 350 O GLU A 24 -17.767 21.380 14.390 1.00 0.00 O ATOM 351 CB GLU A 24 -20.485 20.504 14.284 1.00 0.00 C ATOM 352 CG GLU A 24 -21.874 19.894 14.050 1.00 0.00 C ATOM 353 CD GLU A 24 -22.867 20.381 15.114 1.00 0.00 C ATOM 354 OE1 GLU A 24 -23.512 21.438 14.906 1.00 0.00 O ATOM 355 OE2 GLU A 24 -23.016 19.714 16.166 1.00 0.00 O ATOM 0 H GLU A 24 -19.539 18.345 12.115 1.00 0.00 H new ATOM 0 HA GLU A 24 -19.929 20.491 12.246 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -20.100 20.161 15.244 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -20.575 21.588 14.346 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -22.234 20.167 13.058 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -21.808 18.806 14.078 1.00 0.00 H new ATOM 362 N CYS A 25 -17.375 20.918 12.220 1.00 0.00 N ATOM 363 CA CYS A 25 -15.986 21.398 12.129 1.00 0.00 C ATOM 364 C CYS A 25 -15.635 21.747 10.662 1.00 0.00 C ATOM 365 O CYS A 25 -16.445 21.467 9.777 1.00 0.00 O ATOM 366 CB CYS A 25 -15.071 20.314 12.738 1.00 0.00 C ATOM 367 SG CYS A 25 -15.125 18.810 11.727 1.00 0.00 S ATOM 0 H CYS A 25 -17.732 20.601 11.318 1.00 0.00 H new ATOM 0 HA CYS A 25 -15.844 22.320 12.693 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -14.047 20.684 12.799 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -15.389 20.089 13.756 1.00 0.00 H new ATOM 0 HG CYS A 25 -16.359 18.425 11.587 1.00 0.00 H new ATOM 373 N THR A 26 -14.468 22.345 10.365 1.00 0.00 N ATOM 374 CA THR A 26 -14.084 22.672 8.970 1.00 0.00 C ATOM 375 C THR A 26 -13.279 21.549 8.318 1.00 0.00 C ATOM 376 O THR A 26 -12.488 20.864 8.971 1.00 0.00 O ATOM 377 CB THR A 26 -13.345 24.011 8.848 1.00 0.00 C ATOM 378 OG1 THR A 26 -12.107 23.921 9.490 1.00 0.00 O ATOM 379 CG2 THR A 26 -14.125 25.182 9.440 1.00 0.00 C ATOM 0 H THR A 26 -13.775 22.613 11.064 1.00 0.00 H new ATOM 0 HA THR A 26 -15.023 22.776 8.426 1.00 0.00 H new ATOM 0 HB THR A 26 -13.222 24.206 7.783 1.00 0.00 H new ATOM 0 HG1 THR A 26 -12.207 24.176 10.431 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.549 26.100 9.322 1.00 0.00 H new ATOM 0 HG22 THR A 26 -15.079 25.283 8.922 1.00 0.00 H new ATOM 0 HG23 THR A 26 -14.306 25.000 10.499 1.00 0.00 H new ATOM 387 N GLU A 27 -13.429 21.408 7.000 1.00 0.00 N ATOM 388 CA GLU A 27 -12.660 20.444 6.197 1.00 0.00 C ATOM 389 C GLU A 27 -11.149 20.686 6.336 1.00 0.00 C ATOM 390 O GLU A 27 -10.383 19.731 6.428 1.00 0.00 O ATOM 391 CB GLU A 27 -13.068 20.529 4.717 1.00 0.00 C ATOM 392 CG GLU A 27 -14.530 20.138 4.471 1.00 0.00 C ATOM 393 CD GLU A 27 -14.877 20.243 2.979 1.00 0.00 C ATOM 394 OE1 GLU A 27 -15.190 21.362 2.503 1.00 0.00 O ATOM 395 OE2 GLU A 27 -14.838 19.210 2.271 1.00 0.00 O ATOM 0 H GLU A 27 -14.090 21.960 6.453 1.00 0.00 H new ATOM 0 HA GLU A 27 -12.885 19.446 6.572 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -12.905 21.546 4.360 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -12.421 19.877 4.130 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.702 19.119 4.819 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -15.187 20.788 5.049 1.00 0.00 H new ATOM 402 N SER A 28 -10.715 21.947 6.431 1.00 0.00 N ATOM 403 CA SER A 28 -9.304 22.315 6.635 1.00 0.00 C ATOM 404 C SER A 28 -8.753 21.815 7.982 1.00 0.00 C ATOM 405 O SER A 28 -7.632 21.306 8.036 1.00 0.00 O ATOM 406 CB SER A 28 -9.141 23.841 6.553 1.00 0.00 C ATOM 407 OG SER A 28 -9.659 24.359 5.333 1.00 0.00 O ATOM 0 H SER A 28 -11.338 22.752 6.368 1.00 0.00 H new ATOM 0 HA SER A 28 -8.732 21.831 5.844 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.654 24.308 7.394 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.086 24.100 6.640 1.00 0.00 H new ATOM 0 HG SER A 28 -9.541 25.332 5.314 1.00 0.00 H new ATOM 413 N GLU A 29 -9.542 21.902 9.064 1.00 0.00 N ATOM 414 CA GLU A 29 -9.162 21.357 10.374 1.00 0.00 C ATOM 415 C GLU A 29 -9.126 19.819 10.346 1.00 0.00 C ATOM 416 O GLU A 29 -8.199 19.221 10.890 1.00 0.00 O ATOM 417 CB GLU A 29 -10.142 21.820 11.458 1.00 0.00 C ATOM 418 CG GLU A 29 -10.046 23.309 11.801 1.00 0.00 C ATOM 419 CD GLU A 29 -11.272 23.757 12.612 1.00 0.00 C ATOM 420 OE1 GLU A 29 -12.407 23.662 12.080 1.00 0.00 O ATOM 421 OE2 GLU A 29 -11.103 24.210 13.770 1.00 0.00 O ATOM 0 H GLU A 29 -10.458 22.351 9.055 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.164 21.729 10.605 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.158 21.599 11.131 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.965 21.239 12.363 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.137 23.498 12.371 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.975 23.895 10.885 1.00 0.00 H new ATOM 428 N VAL A 30 -10.103 19.179 9.687 1.00 0.00 N ATOM 429 CA VAL A 30 -10.141 17.713 9.514 1.00 0.00 C ATOM 430 C VAL A 30 -8.921 17.218 8.729 1.00 0.00 C ATOM 431 O VAL A 30 -8.244 16.293 9.181 1.00 0.00 O ATOM 432 CB VAL A 30 -11.456 17.254 8.842 1.00 0.00 C ATOM 433 CG1 VAL A 30 -11.470 15.756 8.477 1.00 0.00 C ATOM 434 CG2 VAL A 30 -12.641 17.531 9.778 1.00 0.00 C ATOM 0 H VAL A 30 -10.892 19.661 9.257 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.107 17.266 10.508 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.536 17.822 7.915 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.422 15.504 8.010 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.657 15.543 7.782 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -11.340 15.160 9.380 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.565 17.206 9.301 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.503 16.985 10.711 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.697 18.599 9.988 1.00 0.00 H new ATOM 444 N MET A 31 -8.602 17.848 7.592 1.00 0.00 N ATOM 445 CA MET A 31 -7.433 17.493 6.785 1.00 0.00 C ATOM 446 C MET A 31 -6.104 17.719 7.508 1.00 0.00 C ATOM 447 O MET A 31 -5.204 16.908 7.323 1.00 0.00 O ATOM 448 CB MET A 31 -7.442 18.249 5.449 1.00 0.00 C ATOM 449 CG MET A 31 -8.449 17.650 4.458 1.00 0.00 C ATOM 450 SD MET A 31 -8.252 15.885 4.068 1.00 0.00 S ATOM 451 CE MET A 31 -6.558 15.842 3.426 1.00 0.00 C ATOM 0 H MET A 31 -9.149 18.618 7.207 1.00 0.00 H new ATOM 0 HA MET A 31 -7.511 16.422 6.599 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.687 19.296 5.626 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.444 18.224 5.012 1.00 0.00 H new ATOM 0 HG2 MET A 31 -9.452 17.801 4.857 1.00 0.00 H new ATOM 0 HG3 MET A 31 -8.388 18.214 3.527 1.00 0.00 H new ATOM 0 HE1 MET A 31 -6.331 14.839 3.064 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.461 16.554 2.606 1.00 0.00 H new ATOM 0 HE3 MET A 31 -5.861 16.107 4.221 1.00 0.00 H new ATOM 461 N ASN A 32 -5.962 18.753 8.345 1.00 0.00 N ATOM 462 CA ASN A 32 -4.699 19.053 9.032 1.00 0.00 C ATOM 463 C ASN A 32 -4.122 17.824 9.765 1.00 0.00 C ATOM 464 O ASN A 32 -3.021 17.373 9.448 1.00 0.00 O ATOM 465 CB ASN A 32 -4.905 20.245 9.979 1.00 0.00 C ATOM 466 CG ASN A 32 -3.617 20.615 10.708 1.00 0.00 C ATOM 467 OD1 ASN A 32 -2.731 21.252 10.152 1.00 0.00 O ATOM 468 ND2 ASN A 32 -3.465 20.205 11.958 1.00 0.00 N ATOM 0 H ASN A 32 -6.716 19.404 8.565 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.954 19.323 8.283 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.261 21.104 9.411 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.679 20.002 10.707 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.606 20.419 12.464 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.207 19.675 12.415 1.00 0.00 H new ATOM 475 N SER A 33 -4.877 17.222 10.689 1.00 0.00 N ATOM 476 CA SER A 33 -4.416 16.047 11.455 1.00 0.00 C ATOM 477 C SER A 33 -4.163 14.812 10.576 1.00 0.00 C ATOM 478 O SER A 33 -3.329 13.974 10.922 1.00 0.00 O ATOM 479 CB SER A 33 -5.439 15.673 12.536 1.00 0.00 C ATOM 480 OG SER A 33 -5.821 16.809 13.297 1.00 0.00 O ATOM 0 H SER A 33 -5.820 17.528 10.930 1.00 0.00 H new ATOM 0 HA SER A 33 -3.467 16.340 11.905 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.320 15.232 12.070 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.015 14.916 13.196 1.00 0.00 H new ATOM 0 HG SER A 33 -6.664 16.624 13.761 1.00 0.00 H new ATOM 486 N LEU A 34 -4.844 14.716 9.427 1.00 0.00 N ATOM 487 CA LEU A 34 -4.725 13.618 8.461 1.00 0.00 C ATOM 488 C LEU A 34 -3.529 13.826 7.506 1.00 0.00 C ATOM 489 O LEU A 34 -3.002 12.857 6.957 1.00 0.00 O ATOM 490 CB LEU A 34 -6.064 13.502 7.700 1.00 0.00 C ATOM 491 CG LEU A 34 -7.284 13.169 8.588 1.00 0.00 C ATOM 492 CD1 LEU A 34 -8.579 13.313 7.778 1.00 0.00 C ATOM 493 CD2 LEU A 34 -7.203 11.762 9.198 1.00 0.00 C ATOM 0 H LEU A 34 -5.516 15.426 9.135 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.524 12.683 8.985 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.255 14.442 7.182 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.967 12.731 6.936 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.282 13.880 9.414 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.433 13.076 8.412 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.669 14.337 7.415 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.556 12.628 6.930 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.085 11.580 9.812 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -7.158 11.021 8.400 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.308 11.684 9.816 1.00 0.00 H new ATOM 505 N TYR A 35 -3.068 15.070 7.337 1.00 0.00 N ATOM 506 CA TYR A 35 -1.855 15.433 6.601 1.00 0.00 C ATOM 507 C TYR A 35 -0.608 15.303 7.496 1.00 0.00 C ATOM 508 O TYR A 35 0.412 14.760 7.067 1.00 0.00 O ATOM 509 CB TYR A 35 -2.013 16.859 6.058 1.00 0.00 C ATOM 510 CG TYR A 35 -0.836 17.333 5.229 1.00 0.00 C ATOM 511 CD1 TYR A 35 -0.705 16.918 3.889 1.00 0.00 C ATOM 512 CD2 TYR A 35 0.140 18.171 5.803 1.00 0.00 C ATOM 513 CE1 TYR A 35 0.394 17.341 3.119 1.00 0.00 C ATOM 514 CE2 TYR A 35 1.249 18.590 5.041 1.00 0.00 C ATOM 515 CZ TYR A 35 1.378 18.180 3.694 1.00 0.00 C ATOM 516 OH TYR A 35 2.445 18.596 2.958 1.00 0.00 O ATOM 0 H TYR A 35 -3.549 15.882 7.725 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.715 14.748 5.765 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.916 16.908 5.450 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.154 17.543 6.895 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.452 16.272 3.451 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.038 18.493 6.829 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.487 17.026 2.090 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.001 19.225 5.486 1.00 0.00 H new ATOM 0 HH TYR A 35 3.020 19.166 3.509 1.00 0.00 H new ATOM 570 N GLN A 40 -4.603 10.014 16.826 1.00 0.00 N ATOM 571 CA GLN A 40 -5.079 10.189 18.206 1.00 0.00 C ATOM 572 C GLN A 40 -5.800 11.535 18.423 1.00 0.00 C ATOM 573 O GLN A 40 -6.449 11.734 19.452 1.00 0.00 O ATOM 574 CB GLN A 40 -3.901 10.055 19.191 1.00 0.00 C ATOM 575 CG GLN A 40 -3.105 8.740 19.074 1.00 0.00 C ATOM 576 CD GLN A 40 -3.934 7.471 19.310 1.00 0.00 C ATOM 577 OE1 GLN A 40 -4.997 7.469 19.920 1.00 0.00 O ATOM 578 NE2 GLN A 40 -3.479 6.328 18.832 1.00 0.00 N ATOM 0 HA GLN A 40 -5.811 9.403 18.393 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.219 10.891 19.035 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.284 10.142 20.208 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.659 8.688 18.081 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.285 8.762 19.792 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.597 6.304 18.321 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.010 5.469 18.974 1.00 0.00 H new ATOM 587 N ASP A 41 -5.705 12.458 17.460 1.00 0.00 N ATOM 588 CA ASP A 41 -6.426 13.731 17.452 1.00 0.00 C ATOM 589 C ASP A 41 -7.942 13.535 17.260 1.00 0.00 C ATOM 590 O ASP A 41 -8.374 12.684 16.481 1.00 0.00 O ATOM 591 CB ASP A 41 -5.844 14.620 16.348 1.00 0.00 C ATOM 592 CG ASP A 41 -6.650 15.913 16.204 1.00 0.00 C ATOM 593 OD1 ASP A 41 -6.535 16.799 17.084 1.00 0.00 O ATOM 594 OD2 ASP A 41 -7.413 16.009 15.214 1.00 0.00 O ATOM 0 H ASP A 41 -5.107 12.335 16.643 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.297 14.213 18.421 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.805 14.858 16.578 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.845 14.079 15.402 1.00 0.00 H new ATOM 599 N GLN A 42 -8.759 14.357 17.928 1.00 0.00 N ATOM 600 CA GLN A 42 -10.221 14.224 17.921 1.00 0.00 C ATOM 601 C GLN A 42 -10.837 14.277 16.517 1.00 0.00 C ATOM 602 O GLN A 42 -11.805 13.561 16.275 1.00 0.00 O ATOM 603 CB GLN A 42 -10.845 15.315 18.814 1.00 0.00 C ATOM 604 CG GLN A 42 -10.590 15.102 20.319 1.00 0.00 C ATOM 605 CD GLN A 42 -11.313 13.868 20.867 1.00 0.00 C ATOM 606 OE1 GLN A 42 -10.773 12.769 20.923 1.00 0.00 O ATOM 607 NE2 GLN A 42 -12.565 13.987 21.264 1.00 0.00 N ATOM 0 H GLN A 42 -8.423 15.138 18.492 1.00 0.00 H new ATOM 0 HA GLN A 42 -10.447 13.233 18.315 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -10.445 16.286 18.520 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -11.920 15.346 18.637 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -9.519 14.998 20.492 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -10.917 15.985 20.868 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -13.029 14.895 21.224 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -13.070 13.171 21.611 1.00 0.00 H new ATOM 616 N LEU A 43 -10.280 15.049 15.569 1.00 0.00 N ATOM 617 CA LEU A 43 -10.793 15.091 14.193 1.00 0.00 C ATOM 618 C LEU A 43 -10.324 13.897 13.354 1.00 0.00 C ATOM 619 O LEU A 43 -11.051 13.466 12.463 1.00 0.00 O ATOM 620 CB LEU A 43 -10.447 16.434 13.529 1.00 0.00 C ATOM 621 CG LEU A 43 -11.024 17.665 14.254 1.00 0.00 C ATOM 622 CD1 LEU A 43 -10.649 18.930 13.479 1.00 0.00 C ATOM 623 CD2 LEU A 43 -12.553 17.609 14.389 1.00 0.00 C ATOM 0 H LEU A 43 -9.474 15.652 15.732 1.00 0.00 H new ATOM 0 HA LEU A 43 -11.879 15.010 14.246 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.363 16.532 13.477 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -10.815 16.425 12.503 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.600 17.675 15.258 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -11.056 19.803 13.989 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -9.564 19.015 13.424 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.060 18.874 12.471 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -12.905 18.501 14.907 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -13.004 17.563 13.398 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.836 16.723 14.958 1.00 0.00 H new ATOM 635 N ALA A 44 -9.161 13.309 13.659 1.00 0.00 N ATOM 636 CA ALA A 44 -8.730 12.039 13.067 1.00 0.00 C ATOM 637 C ALA A 44 -9.518 10.846 13.648 1.00 0.00 C ATOM 638 O ALA A 44 -9.905 9.938 12.913 1.00 0.00 O ATOM 639 CB ALA A 44 -7.221 11.888 13.275 1.00 0.00 C ATOM 0 H ALA A 44 -8.493 13.701 14.323 1.00 0.00 H new ATOM 0 HA ALA A 44 -8.941 12.045 11.998 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.886 10.947 12.839 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.702 12.716 12.792 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.998 11.893 14.342 1.00 0.00 H new ATOM 645 N VAL A 45 -9.826 10.878 14.948 1.00 0.00 N ATOM 646 CA VAL A 45 -10.749 9.941 15.611 1.00 0.00 C ATOM 647 C VAL A 45 -12.144 10.058 14.982 1.00 0.00 C ATOM 648 O VAL A 45 -12.682 9.043 14.551 1.00 0.00 O ATOM 649 CB VAL A 45 -10.782 10.169 17.142 1.00 0.00 C ATOM 650 CG1 VAL A 45 -11.933 9.420 17.837 1.00 0.00 C ATOM 651 CG2 VAL A 45 -9.457 9.714 17.781 1.00 0.00 C ATOM 0 H VAL A 45 -9.434 11.570 15.586 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.390 8.923 15.458 1.00 0.00 H new ATOM 0 HB VAL A 45 -10.936 11.239 17.283 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.903 9.620 18.908 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -12.886 9.760 17.431 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -11.827 8.349 17.664 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -9.496 9.881 18.857 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.303 8.653 17.584 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -8.632 10.286 17.355 1.00 0.00 H new ATOM 661 N ALA A 46 -12.695 11.273 14.841 1.00 0.00 N ATOM 662 CA ALA A 46 -13.933 11.524 14.096 1.00 0.00 C ATOM 663 C ALA A 46 -13.865 10.943 12.677 1.00 0.00 C ATOM 664 O ALA A 46 -14.762 10.206 12.282 1.00 0.00 O ATOM 665 CB ALA A 46 -14.205 13.031 14.069 1.00 0.00 C ATOM 0 H ALA A 46 -12.288 12.116 15.246 1.00 0.00 H new ATOM 0 HA ALA A 46 -14.758 11.020 14.600 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.124 13.225 13.516 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.310 13.400 15.089 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.374 13.542 13.582 1.00 0.00 H new ATOM 671 N TYR A 47 -12.780 11.190 11.938 1.00 0.00 N ATOM 672 CA TYR A 47 -12.567 10.646 10.596 1.00 0.00 C ATOM 673 C TYR A 47 -12.588 9.108 10.556 1.00 0.00 C ATOM 674 O TYR A 47 -13.271 8.532 9.710 1.00 0.00 O ATOM 675 CB TYR A 47 -11.267 11.223 10.021 1.00 0.00 C ATOM 676 CG TYR A 47 -11.097 10.935 8.550 1.00 0.00 C ATOM 677 CD1 TYR A 47 -11.776 11.738 7.615 1.00 0.00 C ATOM 678 CD2 TYR A 47 -10.299 9.858 8.114 1.00 0.00 C ATOM 679 CE1 TYR A 47 -11.704 11.438 6.250 1.00 0.00 C ATOM 680 CE2 TYR A 47 -10.207 9.567 6.740 1.00 0.00 C ATOM 681 CZ TYR A 47 -10.933 10.344 5.812 1.00 0.00 C ATOM 682 OH TYR A 47 -10.922 10.035 4.493 1.00 0.00 O ATOM 0 H TYR A 47 -12.015 11.782 12.261 1.00 0.00 H new ATOM 0 HA TYR A 47 -13.404 10.952 9.968 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -11.253 12.301 10.179 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -10.419 10.810 10.567 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -12.353 12.587 7.951 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.760 9.258 8.832 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -12.239 12.044 5.534 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -9.584 8.754 6.398 1.00 0.00 H new ATOM 0 HH TYR A 47 -11.611 10.556 4.029 1.00 0.00 H new ATOM 692 N HIS A 48 -11.920 8.428 11.492 1.00 0.00 N ATOM 693 CA HIS A 48 -11.966 6.964 11.596 1.00 0.00 C ATOM 694 C HIS A 48 -13.399 6.465 11.877 1.00 0.00 C ATOM 695 O HIS A 48 -13.921 5.636 11.129 1.00 0.00 O ATOM 696 CB HIS A 48 -10.988 6.495 12.686 1.00 0.00 C ATOM 697 CG HIS A 48 -10.710 5.008 12.668 1.00 0.00 C ATOM 698 ND1 HIS A 48 -11.630 3.978 12.653 1.00 0.00 N ATOM 699 CD2 HIS A 48 -9.467 4.427 12.671 1.00 0.00 C ATOM 700 CE1 HIS A 48 -10.954 2.816 12.642 1.00 0.00 C ATOM 701 NE2 HIS A 48 -9.625 3.035 12.652 1.00 0.00 N ATOM 0 H HIS A 48 -11.333 8.874 12.198 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.662 6.535 10.641 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.046 7.031 12.569 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.391 6.767 13.662 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.645 4.081 12.651 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.525 4.954 12.686 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -11.414 1.839 12.627 1.00 0.00 H new ATOM 709 N LEU A 49 -14.052 7.011 12.911 1.00 0.00 N ATOM 710 CA LEU A 49 -15.423 6.678 13.319 1.00 0.00 C ATOM 711 C LEU A 49 -16.441 6.958 12.200 1.00 0.00 C ATOM 712 O LEU A 49 -17.414 6.222 12.047 1.00 0.00 O ATOM 713 CB LEU A 49 -15.760 7.480 14.594 1.00 0.00 C ATOM 714 CG LEU A 49 -15.377 6.807 15.934 1.00 0.00 C ATOM 715 CD1 LEU A 49 -13.950 6.239 16.012 1.00 0.00 C ATOM 716 CD2 LEU A 49 -15.566 7.827 17.068 1.00 0.00 C ATOM 0 H LEU A 49 -13.626 7.721 13.507 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.485 5.609 13.525 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -15.257 8.445 14.537 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -16.832 7.679 14.602 1.00 0.00 H new ATOM 0 HG LEU A 49 -16.037 5.944 16.025 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -13.790 5.792 16.993 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -13.818 5.480 15.241 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -13.230 7.042 15.858 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -15.300 7.367 18.020 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -14.925 8.691 16.891 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -16.607 8.148 17.099 1.00 0.00 H new ATOM 728 N ILE A 50 -16.218 7.992 11.389 1.00 0.00 N ATOM 729 CA ILE A 50 -17.062 8.341 10.239 1.00 0.00 C ATOM 730 C ILE A 50 -16.786 7.447 9.024 1.00 0.00 C ATOM 731 O ILE A 50 -17.727 7.151 8.292 1.00 0.00 O ATOM 732 CB ILE A 50 -16.986 9.865 9.996 1.00 0.00 C ATOM 733 CG1 ILE A 50 -17.861 10.508 11.103 1.00 0.00 C ATOM 734 CG2 ILE A 50 -17.448 10.281 8.593 1.00 0.00 C ATOM 735 CD1 ILE A 50 -17.913 12.034 11.127 1.00 0.00 C ATOM 0 H ILE A 50 -15.429 8.626 11.513 1.00 0.00 H new ATOM 0 HA ILE A 50 -18.108 8.125 10.456 1.00 0.00 H new ATOM 0 HB ILE A 50 -15.952 10.205 10.045 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -18.879 10.133 10.995 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -17.496 10.163 12.070 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -17.369 11.363 8.490 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -16.819 9.798 7.845 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -18.485 9.977 8.446 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -18.555 12.363 11.944 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -16.908 12.430 11.273 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -18.313 12.399 10.181 1.00 0.00 H new ATOM 747 N ILE A 51 -15.561 6.952 8.821 1.00 0.00 N ATOM 748 CA ILE A 51 -15.300 5.903 7.814 1.00 0.00 C ATOM 749 C ILE A 51 -15.984 4.593 8.241 1.00 0.00 C ATOM 750 O ILE A 51 -16.601 3.939 7.399 1.00 0.00 O ATOM 751 CB ILE A 51 -13.782 5.754 7.524 1.00 0.00 C ATOM 752 CG1 ILE A 51 -13.392 6.845 6.497 1.00 0.00 C ATOM 753 CG2 ILE A 51 -13.420 4.345 7.010 1.00 0.00 C ATOM 754 CD1 ILE A 51 -11.933 6.813 6.023 1.00 0.00 C ATOM 0 H ILE A 51 -14.734 7.255 9.335 1.00 0.00 H new ATOM 0 HA ILE A 51 -15.740 6.196 6.861 1.00 0.00 H new ATOM 0 HB ILE A 51 -13.221 5.883 8.449 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -14.041 6.749 5.627 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -13.592 7.822 6.937 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.348 4.291 6.822 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -13.695 3.603 7.759 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -13.961 4.145 6.085 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.765 7.617 5.307 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -11.270 6.944 6.878 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -11.726 5.855 5.547 1.00 0.00 H new ATOM 766 N ASP A 52 -15.958 4.249 9.531 1.00 0.00 N ATOM 767 CA ASP A 52 -16.732 3.128 10.076 1.00 0.00 C ATOM 768 C ASP A 52 -18.239 3.328 9.840 1.00 0.00 C ATOM 769 O ASP A 52 -18.892 2.415 9.344 1.00 0.00 O ATOM 770 CB ASP A 52 -16.427 2.909 11.567 1.00 0.00 C ATOM 771 CG ASP A 52 -14.969 2.513 11.862 1.00 0.00 C ATOM 772 OD1 ASP A 52 -14.436 1.594 11.192 1.00 0.00 O ATOM 773 OD2 ASP A 52 -14.377 3.076 12.815 1.00 0.00 O ATOM 0 H ASP A 52 -15.399 4.740 10.229 1.00 0.00 H new ATOM 0 HA ASP A 52 -16.428 2.227 9.543 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -16.661 3.824 12.112 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -17.088 2.132 11.951 1.00 0.00 H new ATOM 778 N ASN A 53 -18.797 4.524 10.078 1.00 0.00 N ATOM 779 CA ASN A 53 -20.191 4.831 9.721 1.00 0.00 C ATOM 780 C ASN A 53 -20.450 4.610 8.215 1.00 0.00 C ATOM 781 O ASN A 53 -21.279 3.773 7.845 1.00 0.00 O ATOM 782 CB ASN A 53 -20.595 6.253 10.182 1.00 0.00 C ATOM 783 CG ASN A 53 -20.556 6.494 11.693 1.00 0.00 C ATOM 784 OD1 ASN A 53 -20.413 7.630 12.131 1.00 0.00 O ATOM 785 ND2 ASN A 53 -20.724 5.480 12.527 1.00 0.00 N ATOM 0 H ASN A 53 -18.301 5.299 10.519 1.00 0.00 H new ATOM 0 HA ASN A 53 -20.832 4.132 10.258 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -19.934 6.973 9.700 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -21.604 6.458 9.825 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -20.734 5.644 13.534 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -20.843 4.535 12.163 1.00 0.00 H new ATOM 792 N ARG A 54 -19.683 5.292 7.356 1.00 0.00 N ATOM 793 CA ARG A 54 -19.761 5.276 5.884 1.00 0.00 C ATOM 794 C ARG A 54 -19.694 3.876 5.257 1.00 0.00 C ATOM 795 O ARG A 54 -20.392 3.622 4.275 1.00 0.00 O ATOM 796 CB ARG A 54 -18.625 6.180 5.368 1.00 0.00 C ATOM 797 CG ARG A 54 -18.355 6.169 3.855 1.00 0.00 C ATOM 798 CD ARG A 54 -17.236 7.177 3.544 1.00 0.00 C ATOM 799 NE ARG A 54 -16.603 6.958 2.231 1.00 0.00 N ATOM 800 CZ ARG A 54 -17.065 7.334 1.046 1.00 0.00 C ATOM 801 NH1 ARG A 54 -18.285 7.788 0.862 1.00 0.00 N ATOM 802 NH2 ARG A 54 -16.293 7.290 -0.012 1.00 0.00 N ATOM 0 H ARG A 54 -18.943 5.910 7.688 1.00 0.00 H new ATOM 0 HA ARG A 54 -20.742 5.645 5.584 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -18.847 7.205 5.665 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -17.706 5.893 5.878 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -18.064 5.170 3.531 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -19.261 6.430 3.308 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -17.646 8.186 3.578 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -16.475 7.116 4.322 1.00 0.00 H new ATOM 0 HE ARG A 54 -15.711 6.463 2.234 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -18.925 7.864 1.652 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -18.591 8.064 -0.071 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -15.330 6.965 0.073 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -16.655 7.581 -0.920 1.00 0.00 H new ATOM 816 N ARG A 55 -18.863 2.980 5.804 1.00 0.00 N ATOM 817 CA ARG A 55 -18.645 1.620 5.270 1.00 0.00 C ATOM 818 C ARG A 55 -19.405 0.508 6.014 1.00 0.00 C ATOM 819 O ARG A 55 -19.849 -0.443 5.373 1.00 0.00 O ATOM 820 CB ARG A 55 -17.135 1.328 5.182 1.00 0.00 C ATOM 821 CG ARG A 55 -16.490 2.197 4.086 1.00 0.00 C ATOM 822 CD ARG A 55 -15.045 1.795 3.752 1.00 0.00 C ATOM 823 NE ARG A 55 -14.649 2.367 2.447 1.00 0.00 N ATOM 824 CZ ARG A 55 -13.966 3.481 2.204 1.00 0.00 C ATOM 825 NH1 ARG A 55 -13.372 4.182 3.144 1.00 0.00 N ATOM 826 NH2 ARG A 55 -13.870 3.932 0.975 1.00 0.00 N ATOM 0 H ARG A 55 -18.314 3.177 6.641 1.00 0.00 H new ATOM 0 HA ARG A 55 -19.075 1.609 4.269 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -16.661 1.530 6.143 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.973 0.273 4.962 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -17.094 2.133 3.181 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.504 3.239 4.405 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.371 2.148 4.533 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.958 0.709 3.723 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.938 1.837 1.625 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.423 3.878 4.116 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.860 5.030 2.901 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.319 3.428 0.210 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.347 4.787 0.785 1.00 0.00 H new