USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 339 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 40 CYS SG : rot -121:sc= 0.432 USER MOD Set 1.2: A 43 CYS SG : rot 180:sc= 0.395 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 160:sc= -0.171 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -81:sc= 0.895 USER MOD Single : A 28 SER OG : rot 71:sc= 1.2 USER MOD Single : A 38 MET CE :methyl -176:sc= 0 (180deg=-0.0255) USER MOD Single : A 39 HIS : no HE2:sc= -0.0283 X(o=-0.028,f=-0.21) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.694 K(o=-0.69,f=-3.3!) USER MOD Single : A 46 HIS : no HE2:sc= 1.14 K(o=1.1,f=-3.4!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0.257 K(o=0.26,f=-5.4!) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 139 N SER A 10 8.476 -35.786 10.730 1.00 10.00 N ATOM 140 CA SER A 10 8.099 -36.104 9.335 1.00 10.00 C ATOM 141 C SER A 10 7.896 -37.606 9.073 1.00 10.00 C ATOM 142 O SER A 10 8.369 -38.460 9.829 1.00 10.00 O ATOM 143 CB SER A 10 9.194 -35.600 8.374 1.00 10.00 C ATOM 144 OG SER A 10 9.095 -34.202 8.162 1.00 10.00 O ATOM 0 HA SER A 10 7.145 -35.606 9.164 1.00 10.00 H new ATOM 0 HB2 SER A 10 10.176 -35.839 8.782 1.00 10.00 H new ATOM 0 HB3 SER A 10 9.110 -36.121 7.420 1.00 10.00 H new ATOM 0 HG SER A 10 9.804 -33.913 7.550 1.00 10.00 H new ATOM 150 N ARG A 11 7.243 -37.924 7.941 1.00 10.00 N ATOM 151 CA ARG A 11 6.950 -39.291 7.451 1.00 10.00 C ATOM 152 C ARG A 11 8.194 -40.161 7.330 1.00 10.00 C ATOM 153 O ARG A 11 8.132 -41.363 7.558 1.00 10.00 O ATOM 154 CB ARG A 11 6.286 -39.174 6.068 1.00 10.00 C ATOM 155 CG ARG A 11 5.733 -40.507 5.527 1.00 10.00 C ATOM 156 CD ARG A 11 5.102 -40.315 4.140 1.00 10.00 C ATOM 157 NE ARG A 11 4.688 -41.599 3.540 1.00 10.00 N ATOM 158 CZ ARG A 11 3.563 -42.257 3.748 1.00 10.00 C ATOM 159 NH1 ARG A 11 2.621 -41.832 4.537 1.00 10.00 N ATOM 160 NH2 ARG A 11 3.333 -43.382 3.155 1.00 10.00 N ATOM 0 H ARG A 11 6.887 -37.205 7.311 1.00 10.00 H new ATOM 0 HA ARG A 11 6.295 -39.771 8.178 1.00 10.00 H new ATOM 0 HB2 ARG A 11 5.472 -38.451 6.126 1.00 10.00 H new ATOM 0 HB3 ARG A 11 7.013 -38.779 5.359 1.00 10.00 H new ATOM 0 HG2 ARG A 11 6.536 -41.241 5.467 1.00 10.00 H new ATOM 0 HG3 ARG A 11 4.989 -40.904 6.218 1.00 10.00 H new ATOM 0 HD2 ARG A 11 4.237 -39.657 4.223 1.00 10.00 H new ATOM 0 HD3 ARG A 11 5.816 -39.820 3.482 1.00 10.00 H new ATOM 0 HE ARG A 11 5.347 -42.027 2.890 1.00 10.00 H new ATOM 0 HH11 ARG A 11 2.732 -40.948 5.033 1.00 10.00 H new ATOM 0 HH12 ARG A 11 1.771 -42.383 4.660 1.00 10.00 H new ATOM 0 HH21 ARG A 11 4.026 -43.773 2.516 1.00 10.00 H new ATOM 0 HH22 ARG A 11 2.459 -43.879 3.326 1.00 10.00 H new ATOM 174 N GLU A 12 9.322 -39.545 6.992 1.00 10.00 N ATOM 175 CA GLU A 12 10.620 -40.209 6.812 1.00 10.00 C ATOM 176 C GLU A 12 11.058 -40.997 8.061 1.00 10.00 C ATOM 177 O GLU A 12 11.571 -42.110 7.935 1.00 10.00 O ATOM 178 CB GLU A 12 11.660 -39.137 6.448 1.00 10.00 C ATOM 179 CG GLU A 12 13.025 -39.723 6.062 1.00 10.00 C ATOM 180 CD GLU A 12 13.994 -38.611 5.617 1.00 10.00 C ATOM 181 OE1 GLU A 12 14.672 -38.006 6.484 1.00 10.00 O ATOM 182 OE2 GLU A 12 14.090 -38.333 4.396 1.00 10.00 O ATOM 0 H GLU A 12 9.366 -38.539 6.829 1.00 10.00 H new ATOM 0 HA GLU A 12 10.531 -40.943 6.011 1.00 10.00 H new ATOM 0 HB2 GLU A 12 11.281 -38.540 5.619 1.00 10.00 H new ATOM 0 HB3 GLU A 12 11.788 -38.462 7.295 1.00 10.00 H new ATOM 0 HG2 GLU A 12 13.447 -40.261 6.911 1.00 10.00 H new ATOM 0 HG3 GLU A 12 12.900 -40.446 5.256 1.00 10.00 H new ATOM 189 N ARG A 13 10.801 -40.472 9.269 1.00 10.00 N ATOM 190 CA ARG A 13 11.108 -41.177 10.529 1.00 10.00 C ATOM 191 C ARG A 13 10.214 -42.407 10.714 1.00 10.00 C ATOM 192 O ARG A 13 10.693 -43.473 11.103 1.00 10.00 O ATOM 193 CB ARG A 13 10.971 -40.233 11.733 1.00 10.00 C ATOM 194 CG ARG A 13 11.935 -39.038 11.672 1.00 10.00 C ATOM 195 CD ARG A 13 11.971 -38.285 13.009 1.00 10.00 C ATOM 196 NE ARG A 13 12.679 -39.044 14.061 1.00 10.00 N ATOM 197 CZ ARG A 13 13.969 -38.998 14.346 1.00 10.00 C ATOM 198 NH1 ARG A 13 14.810 -38.256 13.680 1.00 10.00 N ATOM 199 NH2 ARG A 13 14.446 -39.712 15.322 1.00 10.00 N ATOM 0 H ARG A 13 10.378 -39.554 9.403 1.00 10.00 H new ATOM 0 HA ARG A 13 12.142 -41.516 10.469 1.00 10.00 H new ATOM 0 HB2 ARG A 13 9.947 -39.864 11.784 1.00 10.00 H new ATOM 0 HB3 ARG A 13 11.154 -40.794 12.650 1.00 10.00 H new ATOM 0 HG2 ARG A 13 12.937 -39.388 11.422 1.00 10.00 H new ATOM 0 HG3 ARG A 13 11.627 -38.359 10.877 1.00 10.00 H new ATOM 0 HD2 ARG A 13 12.460 -37.321 12.868 1.00 10.00 H new ATOM 0 HD3 ARG A 13 10.951 -38.080 13.336 1.00 10.00 H new ATOM 0 HE ARG A 13 12.110 -39.672 14.629 1.00 10.00 H new ATOM 0 HH11 ARG A 13 14.480 -37.681 12.905 1.00 10.00 H new ATOM 0 HH12 ARG A 13 15.798 -38.251 13.934 1.00 10.00 H new ATOM 0 HH21 ARG A 13 13.825 -40.308 15.869 1.00 10.00 H new ATOM 0 HH22 ARG A 13 15.442 -39.676 15.541 1.00 10.00 H new ATOM 213 N CYS A 14 8.927 -42.280 10.387 1.00 10.00 N ATOM 214 CA CYS A 14 7.968 -43.385 10.441 1.00 10.00 C ATOM 215 C CYS A 14 8.304 -44.467 9.394 1.00 10.00 C ATOM 216 O CYS A 14 8.238 -45.664 9.679 1.00 10.00 O ATOM 217 CB CYS A 14 6.564 -42.803 10.241 1.00 10.00 C ATOM 218 SG CYS A 14 5.334 -44.003 10.815 1.00 10.00 S ATOM 0 H CYS A 14 8.517 -41.400 10.075 1.00 10.00 H new ATOM 0 HA CYS A 14 8.017 -43.881 11.410 1.00 10.00 H new ATOM 0 HB2 CYS A 14 6.463 -41.868 10.793 1.00 10.00 H new ATOM 0 HB3 CYS A 14 6.400 -42.571 9.189 1.00 10.00 H new ATOM 0 HG CYS A 14 4.211 -43.393 11.052 1.00 10.00 H new ATOM 224 N ALA A 15 8.714 -44.045 8.193 1.00 10.00 N ATOM 225 CA ALA A 15 9.149 -44.919 7.106 1.00 10.00 C ATOM 226 C ALA A 15 10.411 -45.706 7.505 1.00 10.00 C ATOM 227 O ALA A 15 10.471 -46.914 7.289 1.00 10.00 O ATOM 228 CB ALA A 15 9.391 -44.071 5.851 1.00 10.00 C ATOM 0 H ALA A 15 8.752 -43.056 7.946 1.00 10.00 H new ATOM 0 HA ALA A 15 8.371 -45.652 6.894 1.00 10.00 H new ATOM 0 HB1 ALA A 15 9.716 -44.715 5.034 1.00 10.00 H new ATOM 0 HB2 ALA A 15 8.467 -43.566 5.569 1.00 10.00 H new ATOM 0 HB3 ALA A 15 10.162 -43.329 6.057 1.00 10.00 H new ATOM 234 N ASP A 16 11.398 -45.050 8.127 1.00 10.00 N ATOM 235 CA ASP A 16 12.621 -45.693 8.627 1.00 10.00 C ATOM 236 C ASP A 16 12.304 -46.785 9.666 1.00 10.00 C ATOM 237 O ASP A 16 12.869 -47.880 9.622 1.00 10.00 O ATOM 238 CB ASP A 16 13.555 -44.626 9.211 1.00 10.00 C ATOM 239 CG ASP A 16 14.908 -45.222 9.634 1.00 10.00 C ATOM 240 OD1 ASP A 16 15.731 -45.530 8.740 1.00 10.00 O ATOM 241 OD2 ASP A 16 15.159 -45.362 10.854 1.00 10.00 O ATOM 0 H ASP A 16 11.370 -44.045 8.300 1.00 10.00 H new ATOM 0 HA ASP A 16 13.121 -46.187 7.794 1.00 10.00 H new ATOM 0 HB2 ASP A 16 13.718 -43.842 8.472 1.00 10.00 H new ATOM 0 HB3 ASP A 16 13.079 -44.158 10.072 1.00 10.00 H new ATOM 246 N ALA A 17 11.356 -46.519 10.570 1.00 10.00 N ATOM 247 CA ALA A 17 10.911 -47.492 11.565 1.00 10.00 C ATOM 248 C ALA A 17 10.202 -48.712 10.935 1.00 10.00 C ATOM 249 O ALA A 17 10.332 -49.824 11.449 1.00 10.00 O ATOM 250 CB ALA A 17 10.016 -46.776 12.585 1.00 10.00 C ATOM 0 H ALA A 17 10.877 -45.621 10.630 1.00 10.00 H new ATOM 0 HA ALA A 17 11.787 -47.900 12.069 1.00 10.00 H new ATOM 0 HB1 ALA A 17 9.676 -47.490 13.335 1.00 10.00 H new ATOM 0 HB2 ALA A 17 10.582 -45.981 13.071 1.00 10.00 H new ATOM 0 HB3 ALA A 17 9.154 -46.347 12.075 1.00 10.00 H new ATOM 256 N LEU A 18 9.457 -48.535 9.833 1.00 10.00 N ATOM 257 CA LEU A 18 8.773 -49.601 9.113 1.00 10.00 C ATOM 258 C LEU A 18 9.739 -50.415 8.225 1.00 10.00 C ATOM 259 O LEU A 18 9.704 -51.645 8.247 1.00 10.00 O ATOM 260 CB LEU A 18 7.645 -48.907 8.322 1.00 10.00 C ATOM 261 CG LEU A 18 7.021 -49.727 7.192 1.00 10.00 C ATOM 262 CD1 LEU A 18 6.336 -51.008 7.678 1.00 10.00 C ATOM 263 CD2 LEU A 18 5.983 -48.892 6.444 1.00 10.00 C ATOM 0 H LEU A 18 9.315 -47.617 9.412 1.00 10.00 H new ATOM 0 HA LEU A 18 8.358 -50.347 9.790 1.00 10.00 H new ATOM 0 HB2 LEU A 18 6.856 -48.627 9.021 1.00 10.00 H new ATOM 0 HB3 LEU A 18 8.039 -47.983 7.900 1.00 10.00 H new ATOM 0 HG LEU A 18 7.847 -50.010 6.540 1.00 10.00 H new ATOM 0 HD11 LEU A 18 5.915 -51.541 6.826 1.00 10.00 H new ATOM 0 HD12 LEU A 18 7.066 -51.643 8.179 1.00 10.00 H new ATOM 0 HD13 LEU A 18 5.539 -50.752 8.376 1.00 10.00 H new ATOM 0 HD21 LEU A 18 5.546 -49.487 5.642 1.00 10.00 H new ATOM 0 HD22 LEU A 18 5.199 -48.583 7.135 1.00 10.00 H new ATOM 0 HD23 LEU A 18 6.462 -48.009 6.021 1.00 10.00 H new ATOM 275 N LYS A 19 10.617 -49.760 7.449 1.00 10.00 N ATOM 276 CA LYS A 19 11.553 -50.399 6.518 1.00 10.00 C ATOM 277 C LYS A 19 12.630 -51.266 7.180 1.00 10.00 C ATOM 278 O LYS A 19 13.157 -52.177 6.542 1.00 10.00 O ATOM 279 CB LYS A 19 12.139 -49.306 5.607 1.00 10.00 C ATOM 280 CG LYS A 19 13.445 -48.670 6.109 1.00 10.00 C ATOM 281 CD LYS A 19 13.840 -47.445 5.276 1.00 10.00 C ATOM 282 CE LYS A 19 15.191 -46.878 5.729 1.00 10.00 C ATOM 283 NZ LYS A 19 16.329 -47.704 5.251 1.00 10.00 N ATOM 0 H LYS A 19 10.695 -48.743 7.454 1.00 10.00 H new ATOM 0 HA LYS A 19 10.996 -51.125 5.925 1.00 10.00 H new ATOM 0 HB2 LYS A 19 12.317 -49.734 4.621 1.00 10.00 H new ATOM 0 HB3 LYS A 19 11.394 -48.520 5.484 1.00 10.00 H new ATOM 0 HG2 LYS A 19 13.329 -48.378 7.153 1.00 10.00 H new ATOM 0 HG3 LYS A 19 14.246 -49.408 6.072 1.00 10.00 H new ATOM 0 HD2 LYS A 19 13.893 -47.720 4.223 1.00 10.00 H new ATOM 0 HD3 LYS A 19 13.072 -46.677 5.367 1.00 10.00 H new ATOM 0 HE2 LYS A 19 15.300 -45.860 5.356 1.00 10.00 H new ATOM 0 HE3 LYS A 19 15.215 -46.823 6.817 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 17.223 -47.286 5.579 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 16.239 -48.669 5.627 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 16.322 -47.736 4.212 1.00 10.00 H new ATOM 297 N THR A 20 12.957 -50.993 8.446 1.00 10.00 N ATOM 298 CA THR A 20 13.954 -51.755 9.224 1.00 10.00 C ATOM 299 C THR A 20 13.415 -53.091 9.760 1.00 10.00 C ATOM 300 O THR A 20 14.204 -53.942 10.179 1.00 10.00 O ATOM 301 CB THR A 20 14.553 -50.913 10.364 1.00 10.00 C ATOM 302 OG1 THR A 20 13.558 -50.230 11.093 1.00 10.00 O ATOM 303 CG2 THR A 20 15.533 -49.870 9.822 1.00 10.00 C ATOM 0 H THR A 20 12.535 -50.228 8.972 1.00 10.00 H new ATOM 0 HA THR A 20 14.750 -51.998 8.520 1.00 10.00 H new ATOM 0 HB THR A 20 15.069 -51.615 11.020 1.00 10.00 H new ATOM 0 HG1 THR A 20 13.301 -49.416 10.612 1.00 10.00 H new ATOM 0 HG21 THR A 20 15.941 -49.289 10.649 1.00 10.00 H new ATOM 0 HG22 THR A 20 16.345 -50.372 9.296 1.00 10.00 H new ATOM 0 HG23 THR A 20 15.012 -49.204 9.134 1.00 10.00 H new ATOM 311 N LEU A 21 12.096 -53.326 9.701 1.00 10.00 N ATOM 312 CA LEU A 21 11.462 -54.601 10.053 1.00 10.00 C ATOM 313 C LEU A 21 11.734 -55.658 8.953 1.00 10.00 C ATOM 314 O LEU A 21 12.024 -55.274 7.813 1.00 10.00 O ATOM 315 CB LEU A 21 9.941 -54.381 10.186 1.00 10.00 C ATOM 316 CG LEU A 21 9.503 -53.356 11.250 1.00 10.00 C ATOM 317 CD1 LEU A 21 7.982 -53.201 11.219 1.00 10.00 C ATOM 318 CD2 LEU A 21 9.915 -53.776 12.663 1.00 10.00 C ATOM 0 H LEU A 21 11.427 -52.617 9.400 1.00 10.00 H new ATOM 0 HA LEU A 21 11.875 -54.961 10.995 1.00 10.00 H new ATOM 0 HB2 LEU A 21 9.553 -54.061 9.219 1.00 10.00 H new ATOM 0 HB3 LEU A 21 9.473 -55.338 10.416 1.00 10.00 H new ATOM 0 HG LEU A 21 9.998 -52.415 11.011 1.00 10.00 H new ATOM 0 HD11 LEU A 21 7.675 -52.476 11.972 1.00 10.00 H new ATOM 0 HD12 LEU A 21 7.672 -52.854 10.233 1.00 10.00 H new ATOM 0 HD13 LEU A 21 7.514 -54.163 11.429 1.00 10.00 H new ATOM 0 HD21 LEU A 21 9.584 -53.022 13.378 1.00 10.00 H new ATOM 0 HD22 LEU A 21 9.455 -54.734 12.907 1.00 10.00 H new ATOM 0 HD23 LEU A 21 11.000 -53.872 12.712 1.00 10.00 H new ATOM 330 N PRO A 22 11.628 -56.974 9.241 1.00 10.00 N ATOM 331 CA PRO A 22 11.804 -58.031 8.239 1.00 10.00 C ATOM 332 C PRO A 22 10.921 -57.795 7.002 1.00 10.00 C ATOM 333 O PRO A 22 9.702 -57.654 7.120 1.00 10.00 O ATOM 334 CB PRO A 22 11.457 -59.346 8.949 1.00 10.00 C ATOM 335 CG PRO A 22 11.703 -59.033 10.423 1.00 10.00 C ATOM 336 CD PRO A 22 11.310 -57.561 10.535 1.00 10.00 C ATOM 0 HA PRO A 22 12.826 -58.050 7.860 1.00 10.00 H new ATOM 0 HB2 PRO A 22 10.423 -59.639 8.768 1.00 10.00 H new ATOM 0 HB3 PRO A 22 12.085 -60.167 8.603 1.00 10.00 H new ATOM 0 HG2 PRO A 22 11.098 -59.663 11.075 1.00 10.00 H new ATOM 0 HG3 PRO A 22 12.745 -59.194 10.701 1.00 10.00 H new ATOM 0 HD2 PRO A 22 10.250 -57.454 10.764 1.00 10.00 H new ATOM 0 HD3 PRO A 22 11.861 -57.068 11.336 1.00 10.00 H new ATOM 344 N ASP A 23 11.526 -57.736 5.812 1.00 10.00 N ATOM 345 CA ASP A 23 10.814 -57.453 4.555 1.00 10.00 C ATOM 346 C ASP A 23 9.646 -58.416 4.291 1.00 10.00 C ATOM 347 O ASP A 23 8.572 -57.995 3.869 1.00 10.00 O ATOM 348 CB ASP A 23 11.811 -57.489 3.393 1.00 10.00 C ATOM 349 CG ASP A 23 11.168 -56.980 2.095 1.00 10.00 C ATOM 350 OD1 ASP A 23 11.077 -55.749 1.885 1.00 10.00 O ATOM 351 OD2 ASP A 23 10.715 -57.810 1.275 1.00 10.00 O ATOM 0 H ASP A 23 12.528 -57.883 5.689 1.00 10.00 H new ATOM 0 HA ASP A 23 10.373 -56.460 4.645 1.00 10.00 H new ATOM 0 HB2 ASP A 23 12.680 -56.877 3.636 1.00 10.00 H new ATOM 0 HB3 ASP A 23 12.170 -58.508 3.249 1.00 10.00 H new ATOM 356 N GLU A 24 9.842 -59.704 4.581 1.00 10.00 N ATOM 357 CA GLU A 24 8.814 -60.746 4.429 1.00 10.00 C ATOM 358 C GLU A 24 7.585 -60.508 5.330 1.00 10.00 C ATOM 359 O GLU A 24 6.454 -60.757 4.911 1.00 10.00 O ATOM 360 CB GLU A 24 9.451 -62.119 4.701 1.00 10.00 C ATOM 361 CG GLU A 24 8.509 -63.286 4.380 1.00 10.00 C ATOM 362 CD GLU A 24 9.234 -64.638 4.525 1.00 10.00 C ATOM 363 OE1 GLU A 24 9.284 -65.191 5.651 1.00 10.00 O ATOM 364 OE2 GLU A 24 9.757 -65.165 3.511 1.00 10.00 O ATOM 0 H GLU A 24 10.730 -60.061 4.933 1.00 10.00 H new ATOM 0 HA GLU A 24 8.440 -60.710 3.406 1.00 10.00 H new ATOM 0 HB2 GLU A 24 10.359 -62.217 4.106 1.00 10.00 H new ATOM 0 HB3 GLU A 24 9.748 -62.175 5.748 1.00 10.00 H new ATOM 0 HG2 GLU A 24 7.648 -63.257 5.048 1.00 10.00 H new ATOM 0 HG3 GLU A 24 8.128 -63.181 3.364 1.00 10.00 H new ATOM 371 N GLU A 25 7.774 -59.983 6.547 1.00 10.00 N ATOM 372 CA GLU A 25 6.678 -59.656 7.469 1.00 10.00 C ATOM 373 C GLU A 25 5.851 -58.474 6.931 1.00 10.00 C ATOM 374 O GLU A 25 4.620 -58.508 6.954 1.00 10.00 O ATOM 375 CB GLU A 25 7.277 -59.342 8.850 1.00 10.00 C ATOM 376 CG GLU A 25 6.247 -59.246 9.979 1.00 10.00 C ATOM 377 CD GLU A 25 5.629 -60.616 10.324 1.00 10.00 C ATOM 378 OE1 GLU A 25 6.276 -61.413 11.048 1.00 10.00 O ATOM 379 OE2 GLU A 25 4.488 -60.904 9.889 1.00 10.00 O ATOM 0 H GLU A 25 8.698 -59.771 6.923 1.00 10.00 H new ATOM 0 HA GLU A 25 6.000 -60.505 7.558 1.00 10.00 H new ATOM 0 HB2 GLU A 25 8.003 -60.115 9.102 1.00 10.00 H new ATOM 0 HB3 GLU A 25 7.822 -58.400 8.791 1.00 10.00 H new ATOM 0 HG2 GLU A 25 6.722 -58.830 10.867 1.00 10.00 H new ATOM 0 HG3 GLU A 25 5.455 -58.555 9.688 1.00 10.00 H new ATOM 386 N VAL A 26 6.525 -57.453 6.384 1.00 10.00 N ATOM 387 CA VAL A 26 5.888 -56.290 5.741 1.00 10.00 C ATOM 388 C VAL A 26 5.114 -56.746 4.495 1.00 10.00 C ATOM 389 O VAL A 26 3.941 -56.407 4.327 1.00 10.00 O ATOM 390 CB VAL A 26 6.951 -55.223 5.389 1.00 10.00 C ATOM 391 CG1 VAL A 26 6.378 -54.021 4.628 1.00 10.00 C ATOM 392 CG2 VAL A 26 7.618 -54.677 6.661 1.00 10.00 C ATOM 0 H VAL A 26 7.544 -57.409 6.374 1.00 10.00 H new ATOM 0 HA VAL A 26 5.180 -55.835 6.434 1.00 10.00 H new ATOM 0 HB VAL A 26 7.668 -55.737 4.749 1.00 10.00 H new ATOM 0 HG11 VAL A 26 7.177 -53.312 4.413 1.00 10.00 H new ATOM 0 HG12 VAL A 26 5.933 -54.361 3.693 1.00 10.00 H new ATOM 0 HG13 VAL A 26 5.616 -53.535 5.237 1.00 10.00 H new ATOM 0 HG21 VAL A 26 8.362 -53.928 6.389 1.00 10.00 H new ATOM 0 HG22 VAL A 26 6.862 -54.222 7.301 1.00 10.00 H new ATOM 0 HG23 VAL A 26 8.104 -55.493 7.196 1.00 10.00 H new ATOM 402 N ASP A 27 5.741 -57.557 3.637 1.00 10.00 N ATOM 403 CA ASP A 27 5.132 -58.097 2.417 1.00 10.00 C ATOM 404 C ASP A 27 3.902 -58.977 2.697 1.00 10.00 C ATOM 405 O ASP A 27 2.935 -58.940 1.938 1.00 10.00 O ATOM 406 CB ASP A 27 6.179 -58.892 1.624 1.00 10.00 C ATOM 407 CG ASP A 27 5.839 -58.925 0.129 1.00 10.00 C ATOM 408 OD1 ASP A 27 6.113 -57.901 -0.547 1.00 10.00 O ATOM 409 OD2 ASP A 27 5.352 -59.964 -0.374 1.00 10.00 O ATOM 0 H ASP A 27 6.705 -57.862 3.774 1.00 10.00 H new ATOM 0 HA ASP A 27 4.782 -57.247 1.831 1.00 10.00 H new ATOM 0 HB2 ASP A 27 7.163 -58.444 1.766 1.00 10.00 H new ATOM 0 HB3 ASP A 27 6.234 -59.910 2.009 1.00 10.00 H new ATOM 414 N SER A 28 3.910 -59.739 3.797 1.00 10.00 N ATOM 415 CA SER A 28 2.788 -60.602 4.198 1.00 10.00 C ATOM 416 C SER A 28 1.496 -59.808 4.428 1.00 10.00 C ATOM 417 O SER A 28 0.424 -60.254 4.015 1.00 10.00 O ATOM 418 CB SER A 28 3.129 -61.405 5.459 1.00 10.00 C ATOM 419 OG SER A 28 4.187 -62.317 5.212 1.00 10.00 O ATOM 0 H SER A 28 4.701 -59.776 4.440 1.00 10.00 H new ATOM 0 HA SER A 28 2.619 -61.290 3.369 1.00 10.00 H new ATOM 0 HB2 SER A 28 3.411 -60.724 6.262 1.00 10.00 H new ATOM 0 HB3 SER A 28 2.247 -61.949 5.797 1.00 10.00 H new ATOM 0 HG SER A 28 5.025 -61.822 5.094 1.00 10.00 H new ATOM 425 N ILE A 29 1.577 -58.615 5.036 1.00 10.00 N ATOM 426 CA ILE A 29 0.413 -57.742 5.243 1.00 10.00 C ATOM 427 C ILE A 29 -0.075 -57.196 3.891 1.00 10.00 C ATOM 428 O ILE A 29 -1.270 -57.230 3.593 1.00 10.00 O ATOM 429 CB ILE A 29 0.711 -56.591 6.235 1.00 10.00 C ATOM 430 CG1 ILE A 29 1.283 -57.104 7.579 1.00 10.00 C ATOM 431 CG2 ILE A 29 -0.597 -55.811 6.491 1.00 10.00 C ATOM 432 CD1 ILE A 29 1.867 -55.996 8.466 1.00 10.00 C ATOM 0 H ILE A 29 2.450 -58.229 5.397 1.00 10.00 H new ATOM 0 HA ILE A 29 -0.379 -58.341 5.693 1.00 10.00 H new ATOM 0 HB ILE A 29 1.469 -55.946 5.790 1.00 10.00 H new ATOM 0 HG12 ILE A 29 0.493 -57.617 8.127 1.00 10.00 H new ATOM 0 HG13 ILE A 29 2.060 -57.841 7.375 1.00 10.00 H new ATOM 0 HG21 ILE A 29 -0.404 -54.996 7.189 1.00 10.00 H new ATOM 0 HG22 ILE A 29 -0.968 -55.404 5.550 1.00 10.00 H new ATOM 0 HG23 ILE A 29 -1.344 -56.482 6.915 1.00 10.00 H new ATOM 0 HD11 ILE A 29 2.248 -56.432 9.389 1.00 10.00 H new ATOM 0 HD12 ILE A 29 2.680 -55.497 7.938 1.00 10.00 H new ATOM 0 HD13 ILE A 29 1.089 -55.270 8.702 1.00 10.00 H new ATOM 444 N LEU A 30 0.847 -56.740 3.033 1.00 10.00 N ATOM 445 CA LEU A 30 0.522 -56.240 1.690 1.00 10.00 C ATOM 446 C LEU A 30 -0.170 -57.313 0.828 1.00 10.00 C ATOM 447 O LEU A 30 -1.110 -56.999 0.099 1.00 10.00 O ATOM 448 CB LEU A 30 1.793 -55.707 1.004 1.00 10.00 C ATOM 449 CG LEU A 30 2.446 -54.500 1.703 1.00 10.00 C ATOM 450 CD1 LEU A 30 3.725 -54.126 0.955 1.00 10.00 C ATOM 451 CD2 LEU A 30 1.515 -53.287 1.747 1.00 10.00 C ATOM 0 H LEU A 30 1.843 -56.707 3.251 1.00 10.00 H new ATOM 0 HA LEU A 30 -0.188 -55.420 1.798 1.00 10.00 H new ATOM 0 HB2 LEU A 30 2.523 -56.514 0.946 1.00 10.00 H new ATOM 0 HB3 LEU A 30 1.546 -55.426 -0.020 1.00 10.00 H new ATOM 0 HG LEU A 30 2.666 -54.786 2.732 1.00 10.00 H new ATOM 0 HD11 LEU A 30 4.195 -53.272 1.442 1.00 10.00 H new ATOM 0 HD12 LEU A 30 4.412 -54.972 0.964 1.00 10.00 H new ATOM 0 HD13 LEU A 30 3.481 -53.867 -0.075 1.00 10.00 H new ATOM 0 HD21 LEU A 30 2.018 -52.460 2.249 1.00 10.00 H new ATOM 0 HD22 LEU A 30 1.255 -52.991 0.731 1.00 10.00 H new ATOM 0 HD23 LEU A 30 0.607 -53.545 2.293 1.00 10.00 H new ATOM 463 N ALA A 31 0.246 -58.576 0.949 1.00 10.00 N ATOM 464 CA ALA A 31 -0.340 -59.721 0.251 1.00 10.00 C ATOM 465 C ALA A 31 -1.767 -60.098 0.724 1.00 10.00 C ATOM 466 O ALA A 31 -2.411 -60.938 0.090 1.00 10.00 O ATOM 467 CB ALA A 31 0.623 -60.907 0.394 1.00 10.00 C ATOM 0 H ALA A 31 1.024 -58.837 1.554 1.00 10.00 H new ATOM 0 HA ALA A 31 -0.468 -59.442 -0.795 1.00 10.00 H new ATOM 0 HB1 ALA A 31 0.209 -61.775 -0.118 1.00 10.00 H new ATOM 0 HB2 ALA A 31 1.586 -60.649 -0.048 1.00 10.00 H new ATOM 0 HB3 ALA A 31 0.759 -61.140 1.450 1.00 10.00 H new ATOM 473 N GLU A 32 -2.278 -59.501 1.812 1.00 10.00 N ATOM 474 CA GLU A 32 -3.614 -59.786 2.372 1.00 10.00 C ATOM 475 C GLU A 32 -4.520 -58.547 2.541 1.00 10.00 C ATOM 476 O GLU A 32 -5.741 -58.704 2.610 1.00 10.00 O ATOM 477 CB GLU A 32 -3.477 -60.536 3.710 1.00 10.00 C ATOM 478 CG GLU A 32 -2.884 -61.944 3.545 1.00 10.00 C ATOM 479 CD GLU A 32 -3.008 -62.753 4.851 1.00 10.00 C ATOM 480 OE1 GLU A 32 -2.104 -62.677 5.719 1.00 10.00 O ATOM 481 OE2 GLU A 32 -4.015 -63.485 5.021 1.00 10.00 O ATOM 0 H GLU A 32 -1.767 -58.793 2.339 1.00 10.00 H new ATOM 0 HA GLU A 32 -4.116 -60.412 1.634 1.00 10.00 H new ATOM 0 HB2 GLU A 32 -2.845 -59.957 4.383 1.00 10.00 H new ATOM 0 HB3 GLU A 32 -4.457 -60.612 4.181 1.00 10.00 H new ATOM 0 HG2 GLU A 32 -3.399 -62.467 2.739 1.00 10.00 H new ATOM 0 HG3 GLU A 32 -1.835 -61.869 3.258 1.00 10.00 H new ATOM 488 N ASP A 33 -3.968 -57.327 2.593 1.00 10.00 N ATOM 489 CA ASP A 33 -4.738 -56.075 2.753 1.00 10.00 C ATOM 490 C ASP A 33 -4.261 -54.894 1.879 1.00 10.00 C ATOM 491 O ASP A 33 -4.986 -53.910 1.728 1.00 10.00 O ATOM 492 CB ASP A 33 -4.725 -55.666 4.236 1.00 10.00 C ATOM 493 CG ASP A 33 -5.900 -54.738 4.600 1.00 10.00 C ATOM 494 OD1 ASP A 33 -7.074 -55.144 4.423 1.00 10.00 O ATOM 495 OD2 ASP A 33 -5.660 -53.619 5.113 1.00 10.00 O ATOM 0 H ASP A 33 -2.962 -57.175 2.525 1.00 10.00 H new ATOM 0 HA ASP A 33 -5.747 -56.296 2.404 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -4.766 -56.561 4.857 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -3.785 -55.163 4.463 1.00 10.00 H new ATOM 500 N GLY A 34 -3.066 -54.975 1.279 1.00 10.00 N ATOM 501 CA GLY A 34 -2.497 -53.944 0.394 1.00 10.00 C ATOM 502 C GLY A 34 -1.943 -52.683 1.080 1.00 10.00 C ATOM 503 O GLY A 34 -1.319 -51.859 0.408 1.00 10.00 O ATOM 0 H GLY A 34 -2.450 -55.780 1.397 1.00 10.00 H new ATOM 0 HA2 GLY A 34 -1.694 -54.398 -0.187 1.00 10.00 H new ATOM 0 HA3 GLY A 34 -3.268 -53.638 -0.313 1.00 10.00 H new ATOM 507 N GLU A 35 -2.139 -52.517 2.393 1.00 10.00 N ATOM 508 CA GLU A 35 -1.667 -51.351 3.161 1.00 10.00 C ATOM 509 C GLU A 35 -1.377 -51.658 4.642 1.00 10.00 C ATOM 510 O GLU A 35 -1.833 -52.663 5.193 1.00 10.00 O ATOM 511 CB GLU A 35 -2.655 -50.172 3.021 1.00 10.00 C ATOM 512 CG GLU A 35 -4.101 -50.501 3.431 1.00 10.00 C ATOM 513 CD GLU A 35 -5.056 -49.311 3.204 1.00 10.00 C ATOM 514 OE1 GLU A 35 -5.189 -48.838 2.048 1.00 10.00 O ATOM 515 OE2 GLU A 35 -5.711 -48.858 4.174 1.00 10.00 O ATOM 0 H GLU A 35 -2.638 -53.199 2.965 1.00 10.00 H new ATOM 0 HA GLU A 35 -0.708 -51.069 2.726 1.00 10.00 H new ATOM 0 HB2 GLU A 35 -2.298 -49.341 3.629 1.00 10.00 H new ATOM 0 HB3 GLU A 35 -2.652 -49.833 1.985 1.00 10.00 H new ATOM 0 HG2 GLU A 35 -4.452 -51.361 2.860 1.00 10.00 H new ATOM 0 HG3 GLU A 35 -4.123 -50.787 4.483 1.00 10.00 H new ATOM 522 N ILE A 36 -0.588 -50.781 5.274 1.00 10.00 N ATOM 523 CA ILE A 36 -0.111 -50.857 6.660 1.00 10.00 C ATOM 524 C ILE A 36 -0.178 -49.466 7.307 1.00 10.00 C ATOM 525 O ILE A 36 0.418 -48.508 6.810 1.00 10.00 O ATOM 526 CB ILE A 36 1.360 -51.354 6.695 1.00 10.00 C ATOM 527 CG1 ILE A 36 1.545 -52.723 6.002 1.00 10.00 C ATOM 528 CG2 ILE A 36 1.876 -51.437 8.148 1.00 10.00 C ATOM 529 CD1 ILE A 36 3.009 -53.081 5.744 1.00 10.00 C ATOM 0 H ILE A 36 -0.244 -49.946 4.801 1.00 10.00 H new ATOM 0 HA ILE A 36 -0.744 -51.555 7.208 1.00 10.00 H new ATOM 0 HB ILE A 36 1.944 -50.621 6.139 1.00 10.00 H new ATOM 0 HG12 ILE A 36 1.093 -53.499 6.620 1.00 10.00 H new ATOM 0 HG13 ILE A 36 1.008 -52.717 5.054 1.00 10.00 H new ATOM 0 HG21 ILE A 36 2.908 -51.787 8.148 1.00 10.00 H new ATOM 0 HG22 ILE A 36 1.828 -50.450 8.608 1.00 10.00 H new ATOM 0 HG23 ILE A 36 1.257 -52.132 8.715 1.00 10.00 H new ATOM 0 HD11 ILE A 36 3.065 -54.054 5.256 1.00 10.00 H new ATOM 0 HD12 ILE A 36 3.460 -52.326 5.101 1.00 10.00 H new ATOM 0 HD13 ILE A 36 3.547 -53.119 6.691 1.00 10.00 H new ATOM 541 N ASP A 37 -0.852 -49.362 8.452 1.00 10.00 N ATOM 542 CA ASP A 37 -0.888 -48.144 9.272 1.00 10.00 C ATOM 543 C ASP A 37 0.236 -48.252 10.319 1.00 10.00 C ATOM 544 O ASP A 37 0.226 -49.157 11.159 1.00 10.00 O ATOM 545 CB ASP A 37 -2.268 -47.982 9.922 1.00 10.00 C ATOM 546 CG ASP A 37 -2.328 -46.721 10.799 1.00 10.00 C ATOM 547 OD1 ASP A 37 -2.279 -45.598 10.245 1.00 10.00 O ATOM 548 OD2 ASP A 37 -2.436 -46.848 12.042 1.00 10.00 O ATOM 0 H ASP A 37 -1.397 -50.130 8.844 1.00 10.00 H new ATOM 0 HA ASP A 37 -0.726 -47.256 8.662 1.00 10.00 H new ATOM 0 HB2 ASP A 37 -3.033 -47.925 9.147 1.00 10.00 H new ATOM 0 HB3 ASP A 37 -2.492 -48.860 10.528 1.00 10.00 H new ATOM 553 N MET A 38 1.223 -47.356 10.249 1.00 10.00 N ATOM 554 CA MET A 38 2.406 -47.351 11.116 1.00 10.00 C ATOM 555 C MET A 38 2.353 -46.209 12.141 1.00 10.00 C ATOM 556 O MET A 38 1.871 -45.112 11.848 1.00 10.00 O ATOM 557 CB MET A 38 3.656 -47.254 10.225 1.00 10.00 C ATOM 558 CG MET A 38 4.968 -47.426 10.998 1.00 10.00 C ATOM 559 SD MET A 38 5.216 -49.067 11.730 1.00 10.00 S ATOM 560 CE MET A 38 6.784 -48.758 12.585 1.00 10.00 C ATOM 0 H MET A 38 1.223 -46.594 9.571 1.00 10.00 H new ATOM 0 HA MET A 38 2.439 -48.275 11.694 1.00 10.00 H new ATOM 0 HB2 MET A 38 3.599 -48.015 9.447 1.00 10.00 H new ATOM 0 HB3 MET A 38 3.662 -46.286 9.724 1.00 10.00 H new ATOM 0 HG2 MET A 38 5.799 -47.215 10.325 1.00 10.00 H new ATOM 0 HG3 MET A 38 5.005 -46.681 11.793 1.00 10.00 H new ATOM 0 HE1 MET A 38 7.138 -49.682 13.041 1.00 10.00 H new ATOM 0 HE2 MET A 38 7.524 -48.400 11.869 1.00 10.00 H new ATOM 0 HE3 MET A 38 6.634 -48.006 13.359 1.00 10.00 H new ATOM 570 N HIS A 39 2.865 -46.466 13.346 1.00 10.00 N ATOM 571 CA HIS A 39 2.911 -45.510 14.454 1.00 10.00 C ATOM 572 C HIS A 39 4.256 -44.764 14.513 1.00 10.00 C ATOM 573 O HIS A 39 5.329 -45.376 14.474 1.00 10.00 O ATOM 574 CB HIS A 39 2.657 -46.285 15.756 1.00 10.00 C ATOM 575 CG HIS A 39 2.728 -45.442 17.006 1.00 10.00 C ATOM 576 ND1 HIS A 39 3.650 -45.573 18.021 1.00 10.00 N ATOM 577 CD2 HIS A 39 1.873 -44.433 17.367 1.00 10.00 C ATOM 578 CE1 HIS A 39 3.359 -44.671 18.973 1.00 10.00 C ATOM 579 NE2 HIS A 39 2.279 -43.952 18.620 1.00 10.00 N ATOM 0 H HIS A 39 3.271 -47.371 13.585 1.00 10.00 H new ATOM 0 HA HIS A 39 2.145 -44.749 14.308 1.00 10.00 H new ATOM 0 HB2 HIS A 39 1.673 -46.751 15.702 1.00 10.00 H new ATOM 0 HB3 HIS A 39 3.387 -47.091 15.834 1.00 10.00 H new ATOM 0 HD1 HIS A 39 4.421 -46.240 18.046 1.00 10.00 H new ATOM 0 HD2 HIS A 39 1.035 -44.072 16.789 1.00 10.00 H new ATOM 0 HE1 HIS A 39 3.913 -44.542 19.891 1.00 10.00 H new ATOM 587 N CYS A 40 4.187 -43.439 14.658 1.00 10.00 N ATOM 588 CA CYS A 40 5.317 -42.533 14.816 1.00 10.00 C ATOM 589 C CYS A 40 5.782 -42.558 16.286 1.00 10.00 C ATOM 590 O CYS A 40 5.487 -41.654 17.071 1.00 10.00 O ATOM 591 CB CYS A 40 4.889 -41.131 14.356 1.00 10.00 C ATOM 592 SG CYS A 40 6.354 -40.106 14.064 1.00 10.00 S ATOM 0 H CYS A 40 3.293 -42.948 14.668 1.00 10.00 H new ATOM 0 HA CYS A 40 6.163 -42.842 14.203 1.00 10.00 H new ATOM 0 HB2 CYS A 40 4.297 -41.203 13.444 1.00 10.00 H new ATOM 0 HB3 CYS A 40 4.255 -40.668 15.112 1.00 10.00 H new ATOM 0 HG CYS A 40 6.308 -39.056 14.829 1.00 10.00 H new ATOM 597 N ASP A 41 6.469 -43.631 16.686 1.00 10.00 N ATOM 598 CA ASP A 41 6.942 -43.859 18.064 1.00 10.00 C ATOM 599 C ASP A 41 7.761 -42.692 18.666 1.00 10.00 C ATOM 600 O ASP A 41 7.854 -42.551 19.888 1.00 10.00 O ATOM 601 CB ASP A 41 7.731 -45.175 18.096 1.00 10.00 C ATOM 602 CG ASP A 41 8.000 -45.656 19.532 1.00 10.00 C ATOM 603 OD1 ASP A 41 7.024 -46.005 20.240 1.00 10.00 O ATOM 604 OD2 ASP A 41 9.183 -45.724 19.943 1.00 10.00 O ATOM 0 H ASP A 41 6.721 -44.387 16.049 1.00 10.00 H new ATOM 0 HA ASP A 41 6.061 -43.921 18.703 1.00 10.00 H new ATOM 0 HB2 ASP A 41 7.177 -45.942 17.555 1.00 10.00 H new ATOM 0 HB3 ASP A 41 8.679 -45.041 17.576 1.00 10.00 H new ATOM 609 N TYR A 42 8.323 -41.833 17.811 1.00 10.00 N ATOM 610 CA TYR A 42 9.089 -40.642 18.171 1.00 10.00 C ATOM 611 C TYR A 42 8.269 -39.542 18.868 1.00 10.00 C ATOM 612 O TYR A 42 8.800 -38.876 19.764 1.00 10.00 O ATOM 613 CB TYR A 42 9.719 -40.092 16.888 1.00 10.00 C ATOM 614 CG TYR A 42 10.754 -41.035 16.300 1.00 10.00 C ATOM 615 CD1 TYR A 42 11.959 -41.274 16.992 1.00 10.00 C ATOM 616 CD2 TYR A 42 10.472 -41.746 15.117 1.00 10.00 C ATOM 617 CE1 TYR A 42 12.872 -42.235 16.515 1.00 10.00 C ATOM 618 CE2 TYR A 42 11.388 -42.700 14.633 1.00 10.00 C ATOM 619 CZ TYR A 42 12.587 -42.953 15.332 1.00 10.00 C ATOM 620 OH TYR A 42 13.458 -43.890 14.866 1.00 10.00 O ATOM 0 H TYR A 42 8.251 -41.957 16.801 1.00 10.00 H new ATOM 0 HA TYR A 42 9.838 -40.942 18.903 1.00 10.00 H new ATOM 0 HB2 TYR A 42 8.936 -39.911 16.151 1.00 10.00 H new ATOM 0 HB3 TYR A 42 10.186 -39.130 17.099 1.00 10.00 H new ATOM 0 HD1 TYR A 42 12.183 -40.718 17.891 1.00 10.00 H new ATOM 0 HD2 TYR A 42 9.553 -41.559 14.581 1.00 10.00 H new ATOM 0 HE1 TYR A 42 13.789 -42.423 17.053 1.00 10.00 H new ATOM 0 HE2 TYR A 42 11.172 -43.240 13.723 1.00 10.00 H new ATOM 0 HH TYR A 42 13.103 -44.286 14.043 1.00 10.00 H new ATOM 630 N CYS A 43 7.002 -39.345 18.476 1.00 10.00 N ATOM 631 CA CYS A 43 6.113 -38.320 19.048 1.00 10.00 C ATOM 632 C CYS A 43 4.648 -38.741 19.327 1.00 10.00 C ATOM 633 O CYS A 43 4.004 -38.108 20.171 1.00 10.00 O ATOM 634 CB CYS A 43 6.192 -37.046 18.194 1.00 10.00 C ATOM 635 SG CYS A 43 5.718 -37.314 16.460 1.00 10.00 S ATOM 0 H CYS A 43 6.559 -39.900 17.743 1.00 10.00 H new ATOM 0 HA CYS A 43 6.494 -38.138 20.053 1.00 10.00 H new ATOM 0 HB2 CYS A 43 5.543 -36.285 18.628 1.00 10.00 H new ATOM 0 HB3 CYS A 43 7.209 -36.655 18.229 1.00 10.00 H new ATOM 0 HG CYS A 43 5.809 -36.193 15.807 1.00 10.00 H new ATOM 640 N GLY A 44 4.119 -39.796 18.695 1.00 10.00 N ATOM 641 CA GLY A 44 2.771 -40.334 18.957 1.00 10.00 C ATOM 642 C GLY A 44 1.783 -40.295 17.782 1.00 10.00 C ATOM 643 O GLY A 44 0.657 -40.781 17.911 1.00 10.00 O ATOM 0 H GLY A 44 4.622 -40.312 17.973 1.00 10.00 H new ATOM 0 HA2 GLY A 44 2.873 -41.369 19.284 1.00 10.00 H new ATOM 0 HA3 GLY A 44 2.336 -39.779 19.788 1.00 10.00 H new ATOM 647 N ASN A 45 2.176 -39.711 16.646 1.00 10.00 N ATOM 648 CA ASN A 45 1.358 -39.623 15.429 1.00 10.00 C ATOM 649 C ASN A 45 1.288 -40.985 14.682 1.00 10.00 C ATOM 650 O ASN A 45 1.803 -42.000 15.156 1.00 10.00 O ATOM 651 CB ASN A 45 1.953 -38.482 14.574 1.00 10.00 C ATOM 652 CG ASN A 45 1.080 -38.066 13.401 1.00 10.00 C ATOM 653 OD1 ASN A 45 -0.129 -38.252 13.388 1.00 10.00 O ATOM 654 ND2 ASN A 45 1.663 -37.512 12.370 1.00 10.00 N ATOM 0 H ASN A 45 3.093 -39.276 16.543 1.00 10.00 H new ATOM 0 HA ASN A 45 0.319 -39.395 15.667 1.00 10.00 H new ATOM 0 HB2 ASN A 45 2.123 -37.615 15.212 1.00 10.00 H new ATOM 0 HB3 ASN A 45 2.926 -38.795 14.196 1.00 10.00 H new ATOM 0 HD21 ASN A 45 1.110 -37.236 11.558 1.00 10.00 H new ATOM 0 HD22 ASN A 45 2.671 -37.355 12.377 1.00 10.00 H new ATOM 661 N HIS A 46 0.679 -41.029 13.496 1.00 10.00 N ATOM 662 CA HIS A 46 0.602 -42.212 12.632 1.00 10.00 C ATOM 663 C HIS A 46 0.696 -41.820 11.145 1.00 10.00 C ATOM 664 O HIS A 46 0.455 -40.663 10.784 1.00 10.00 O ATOM 665 CB HIS A 46 -0.672 -43.018 12.938 1.00 10.00 C ATOM 666 CG HIS A 46 -1.940 -42.448 12.347 1.00 10.00 C ATOM 667 ND1 HIS A 46 -2.710 -43.044 11.375 1.00 10.00 N ATOM 668 CD2 HIS A 46 -2.539 -41.257 12.662 1.00 10.00 C ATOM 669 CE1 HIS A 46 -3.748 -42.236 11.106 1.00 10.00 C ATOM 670 NE2 HIS A 46 -3.689 -41.128 11.869 1.00 10.00 N ATOM 0 H HIS A 46 0.210 -40.216 13.096 1.00 10.00 H new ATOM 0 HA HIS A 46 1.457 -42.854 12.844 1.00 10.00 H new ATOM 0 HB2 HIS A 46 -0.540 -44.034 12.567 1.00 10.00 H new ATOM 0 HB3 HIS A 46 -0.791 -43.086 14.019 1.00 10.00 H new ATOM 0 HD1 HIS A 46 -2.524 -43.945 10.934 1.00 10.00 H new ATOM 0 HD2 HIS A 46 -2.188 -40.543 13.392 1.00 10.00 H new ATOM 0 HE1 HIS A 46 -4.520 -42.445 10.381 1.00 10.00 H new ATOM 678 N TYR A 47 1.030 -42.780 10.280 1.00 10.00 N ATOM 679 CA TYR A 47 1.182 -42.603 8.838 1.00 10.00 C ATOM 680 C TYR A 47 0.800 -43.911 8.145 1.00 10.00 C ATOM 681 O TYR A 47 1.199 -44.995 8.578 1.00 10.00 O ATOM 682 CB TYR A 47 2.642 -42.260 8.497 1.00 10.00 C ATOM 683 CG TYR A 47 3.105 -40.859 8.850 1.00 10.00 C ATOM 684 CD1 TYR A 47 2.864 -39.796 7.959 1.00 10.00 C ATOM 685 CD2 TYR A 47 3.823 -40.627 10.040 1.00 10.00 C ATOM 686 CE1 TYR A 47 3.367 -38.512 8.239 1.00 10.00 C ATOM 687 CE2 TYR A 47 4.325 -39.344 10.327 1.00 10.00 C ATOM 688 CZ TYR A 47 4.105 -38.284 9.419 1.00 10.00 C ATOM 689 OH TYR A 47 4.606 -37.046 9.665 1.00 10.00 O ATOM 0 H TYR A 47 1.209 -43.739 10.579 1.00 10.00 H new ATOM 0 HA TYR A 47 0.539 -41.789 8.501 1.00 10.00 H new ATOM 0 HB2 TYR A 47 3.289 -42.973 9.008 1.00 10.00 H new ATOM 0 HB3 TYR A 47 2.787 -42.409 7.427 1.00 10.00 H new ATOM 0 HD1 TYR A 47 2.292 -39.966 7.059 1.00 10.00 H new ATOM 0 HD2 TYR A 47 3.989 -41.437 10.735 1.00 10.00 H new ATOM 0 HE1 TYR A 47 3.188 -37.700 7.550 1.00 10.00 H new ATOM 0 HE2 TYR A 47 4.877 -39.170 11.239 1.00 10.00 H new ATOM 0 HH TYR A 47 5.088 -37.052 10.518 1.00 10.00 H new ATOM 699 N LEU A 48 0.036 -43.816 7.058 1.00 10.00 N ATOM 700 CA LEU A 48 -0.415 -44.958 6.290 1.00 10.00 C ATOM 701 C LEU A 48 0.533 -45.194 5.098 1.00 10.00 C ATOM 702 O LEU A 48 0.986 -44.238 4.462 1.00 10.00 O ATOM 703 CB LEU A 48 -1.858 -44.624 5.867 1.00 10.00 C ATOM 704 CG LEU A 48 -2.512 -45.660 4.952 1.00 10.00 C ATOM 705 CD1 LEU A 48 -2.686 -47.012 5.642 1.00 10.00 C ATOM 706 CD2 LEU A 48 -3.885 -45.168 4.496 1.00 10.00 C ATOM 0 H LEU A 48 -0.289 -42.924 6.686 1.00 10.00 H new ATOM 0 HA LEU A 48 -0.404 -45.890 6.856 1.00 10.00 H new ATOM 0 HB2 LEU A 48 -2.469 -44.514 6.763 1.00 10.00 H new ATOM 0 HB3 LEU A 48 -1.859 -43.659 5.360 1.00 10.00 H new ATOM 0 HG LEU A 48 -1.848 -45.790 4.098 1.00 10.00 H new ATOM 0 HD11 LEU A 48 -3.154 -47.715 4.953 1.00 10.00 H new ATOM 0 HD12 LEU A 48 -1.711 -47.395 5.944 1.00 10.00 H new ATOM 0 HD13 LEU A 48 -3.317 -46.892 6.523 1.00 10.00 H new ATOM 0 HD21 LEU A 48 -4.341 -45.914 3.845 1.00 10.00 H new ATOM 0 HD22 LEU A 48 -4.522 -45.008 5.366 1.00 10.00 H new ATOM 0 HD23 LEU A 48 -3.773 -44.231 3.951 1.00 10.00 H new ATOM 718 N PHE A 49 0.823 -46.455 4.782 1.00 10.00 N ATOM 719 CA PHE A 49 1.714 -46.887 3.698 1.00 10.00 C ATOM 720 C PHE A 49 1.040 -47.999 2.890 1.00 10.00 C ATOM 721 O PHE A 49 0.377 -48.866 3.456 1.00 10.00 O ATOM 722 CB PHE A 49 3.032 -47.412 4.298 1.00 10.00 C ATOM 723 CG PHE A 49 3.892 -46.390 5.021 1.00 10.00 C ATOM 724 CD1 PHE A 49 3.611 -46.035 6.354 1.00 10.00 C ATOM 725 CD2 PHE A 49 5.001 -45.816 4.371 1.00 10.00 C ATOM 726 CE1 PHE A 49 4.412 -45.087 7.016 1.00 10.00 C ATOM 727 CE2 PHE A 49 5.796 -44.863 5.031 1.00 10.00 C ATOM 728 CZ PHE A 49 5.498 -44.491 6.353 1.00 10.00 C ATOM 0 H PHE A 49 0.427 -47.242 5.296 1.00 10.00 H new ATOM 0 HA PHE A 49 1.923 -46.042 3.042 1.00 10.00 H new ATOM 0 HB2 PHE A 49 2.795 -48.216 4.995 1.00 10.00 H new ATOM 0 HB3 PHE A 49 3.624 -47.851 3.495 1.00 10.00 H new ATOM 0 HD1 PHE A 49 2.779 -46.491 6.869 1.00 10.00 H new ATOM 0 HD2 PHE A 49 5.242 -46.109 3.360 1.00 10.00 H new ATOM 0 HE1 PHE A 49 4.191 -44.816 8.038 1.00 10.00 H new ATOM 0 HE2 PHE A 49 6.637 -44.416 4.521 1.00 10.00 H new ATOM 0 HZ PHE A 49 6.101 -43.750 6.857 1.00 10.00 H new ATOM 738 N ASN A 50 1.223 -47.993 1.571 1.00 10.00 N ATOM 739 CA ASN A 50 0.693 -49.010 0.659 1.00 10.00 C ATOM 740 C ASN A 50 1.813 -49.689 -0.138 1.00 10.00 C ATOM 741 O ASN A 50 2.979 -49.292 -0.075 1.00 10.00 O ATOM 742 CB ASN A 50 -0.413 -48.403 -0.224 1.00 10.00 C ATOM 743 CG ASN A 50 0.065 -47.264 -1.109 1.00 10.00 C ATOM 744 OD1 ASN A 50 1.055 -47.375 -1.815 1.00 10.00 O ATOM 745 ND2 ASN A 50 -0.605 -46.136 -1.101 1.00 10.00 N ATOM 0 H ASN A 50 1.756 -47.265 1.094 1.00 10.00 H new ATOM 0 HA ASN A 50 0.231 -49.808 1.241 1.00 10.00 H new ATOM 0 HB2 ASN A 50 -0.834 -49.187 -0.853 1.00 10.00 H new ATOM 0 HB3 ASN A 50 -1.218 -48.041 0.416 1.00 10.00 H new ATOM 0 HD21 ASN A 50 -0.298 -45.356 -1.683 1.00 10.00 H new ATOM 0 HD22 ASN A 50 -1.433 -46.039 -0.513 1.00 10.00 H new ATOM 752 N ALA A 51 1.440 -50.711 -0.905 1.00 10.00 N ATOM 753 CA ALA A 51 2.371 -51.483 -1.727 1.00 10.00 C ATOM 754 C ALA A 51 3.192 -50.622 -2.708 1.00 10.00 C ATOM 755 O ALA A 51 4.384 -50.871 -2.887 1.00 10.00 O ATOM 756 CB ALA A 51 1.573 -52.559 -2.470 1.00 10.00 C ATOM 0 H ALA A 51 0.474 -51.030 -0.975 1.00 10.00 H new ATOM 0 HA ALA A 51 3.110 -51.937 -1.066 1.00 10.00 H new ATOM 0 HB1 ALA A 51 2.248 -53.149 -3.091 1.00 10.00 H new ATOM 0 HB2 ALA A 51 1.081 -53.211 -1.748 1.00 10.00 H new ATOM 0 HB3 ALA A 51 0.821 -52.084 -3.101 1.00 10.00 H new ATOM 762 N MET A 52 2.584 -49.595 -3.313 1.00 10.00 N ATOM 763 CA MET A 52 3.265 -48.694 -4.254 1.00 10.00 C ATOM 764 C MET A 52 4.283 -47.783 -3.549 1.00 10.00 C ATOM 765 O MET A 52 5.375 -47.557 -4.072 1.00 10.00 O ATOM 766 CB MET A 52 2.246 -47.840 -5.030 1.00 10.00 C ATOM 767 CG MET A 52 1.138 -48.654 -5.714 1.00 10.00 C ATOM 768 SD MET A 52 1.706 -49.937 -6.867 1.00 10.00 S ATOM 769 CE MET A 52 0.099 -50.626 -7.349 1.00 10.00 C ATOM 0 H MET A 52 1.602 -49.363 -3.164 1.00 10.00 H new ATOM 0 HA MET A 52 3.811 -49.325 -4.956 1.00 10.00 H new ATOM 0 HB2 MET A 52 1.788 -47.128 -4.344 1.00 10.00 H new ATOM 0 HB3 MET A 52 2.775 -47.260 -5.786 1.00 10.00 H new ATOM 0 HG2 MET A 52 0.530 -49.127 -4.943 1.00 10.00 H new ATOM 0 HG3 MET A 52 0.488 -47.966 -6.255 1.00 10.00 H new ATOM 0 HE1 MET A 52 0.250 -51.436 -8.062 1.00 10.00 H new ATOM 0 HE2 MET A 52 -0.412 -51.010 -6.466 1.00 10.00 H new ATOM 0 HE3 MET A 52 -0.508 -49.846 -7.809 1.00 10.00 H new ATOM 779 N ASP A 53 3.961 -47.274 -2.355 1.00 10.00 N ATOM 780 CA ASP A 53 4.866 -46.412 -1.583 1.00 10.00 C ATOM 781 C ASP A 53 6.044 -47.208 -0.999 1.00 10.00 C ATOM 782 O ASP A 53 7.199 -46.784 -1.072 1.00 10.00 O ATOM 783 CB ASP A 53 4.063 -45.715 -0.482 1.00 10.00 C ATOM 784 CG ASP A 53 4.806 -44.496 0.087 1.00 10.00 C ATOM 785 OD1 ASP A 53 5.076 -43.537 -0.673 1.00 10.00 O ATOM 786 OD2 ASP A 53 5.066 -44.471 1.311 1.00 10.00 O ATOM 0 H ASP A 53 3.067 -47.447 -1.896 1.00 10.00 H new ATOM 0 HA ASP A 53 5.298 -45.662 -2.246 1.00 10.00 H new ATOM 0 HB2 ASP A 53 3.099 -45.399 -0.881 1.00 10.00 H new ATOM 0 HB3 ASP A 53 3.859 -46.423 0.321 1.00 10.00 H new ATOM 791 N ILE A 54 5.763 -48.405 -0.472 1.00 10.00 N ATOM 792 CA ILE A 54 6.765 -49.336 0.056 1.00 10.00 C ATOM 793 C ILE A 54 7.696 -49.819 -1.067 1.00 10.00 C ATOM 794 O ILE A 54 8.892 -49.995 -0.834 1.00 10.00 O ATOM 795 CB ILE A 54 6.055 -50.467 0.833 1.00 10.00 C ATOM 796 CG1 ILE A 54 5.510 -49.861 2.149 1.00 10.00 C ATOM 797 CG2 ILE A 54 6.995 -51.646 1.134 1.00 10.00 C ATOM 798 CD1 ILE A 54 4.506 -50.746 2.892 1.00 10.00 C ATOM 0 H ILE A 54 4.810 -48.761 -0.399 1.00 10.00 H new ATOM 0 HA ILE A 54 7.418 -48.836 0.771 1.00 10.00 H new ATOM 0 HB ILE A 54 5.246 -50.868 0.222 1.00 10.00 H new ATOM 0 HG12 ILE A 54 6.350 -49.652 2.812 1.00 10.00 H new ATOM 0 HG13 ILE A 54 5.035 -48.906 1.924 1.00 10.00 H new ATOM 0 HG21 ILE A 54 6.450 -52.415 1.681 1.00 10.00 H new ATOM 0 HG22 ILE A 54 7.368 -52.062 0.198 1.00 10.00 H new ATOM 0 HG23 ILE A 54 7.834 -51.298 1.736 1.00 10.00 H new ATOM 0 HD11 ILE A 54 4.179 -50.241 3.801 1.00 10.00 H new ATOM 0 HD12 ILE A 54 3.644 -50.935 2.252 1.00 10.00 H new ATOM 0 HD13 ILE A 54 4.979 -51.693 3.153 1.00 10.00 H new ATOM 810 N ALA A 55 7.190 -49.974 -2.295 1.00 10.00 N ATOM 811 CA ALA A 55 8.016 -50.340 -3.452 1.00 10.00 C ATOM 812 C ALA A 55 9.091 -49.273 -3.754 1.00 10.00 C ATOM 813 O ALA A 55 10.213 -49.621 -4.125 1.00 10.00 O ATOM 814 CB ALA A 55 7.125 -50.605 -4.671 1.00 10.00 C ATOM 0 H ALA A 55 6.202 -49.850 -2.515 1.00 10.00 H new ATOM 0 HA ALA A 55 8.552 -51.258 -3.210 1.00 10.00 H new ATOM 0 HB1 ALA A 55 7.747 -50.876 -5.524 1.00 10.00 H new ATOM 0 HB2 ALA A 55 6.438 -51.422 -4.449 1.00 10.00 H new ATOM 0 HB3 ALA A 55 6.556 -49.706 -4.908 1.00 10.00 H new ATOM 820 N GLU A 56 8.791 -47.984 -3.546 1.00 10.00 N ATOM 821 CA GLU A 56 9.780 -46.906 -3.688 1.00 10.00 C ATOM 822 C GLU A 56 10.768 -46.917 -2.511 1.00 10.00 C ATOM 823 O GLU A 56 11.971 -46.783 -2.717 1.00 10.00 O ATOM 824 CB GLU A 56 9.108 -45.531 -3.828 1.00 10.00 C ATOM 825 CG GLU A 56 8.418 -45.376 -5.190 1.00 10.00 C ATOM 826 CD GLU A 56 7.907 -43.936 -5.397 1.00 10.00 C ATOM 827 OE1 GLU A 56 8.705 -43.060 -5.813 1.00 10.00 O ATOM 828 OE2 GLU A 56 6.703 -43.668 -5.165 1.00 10.00 O ATOM 0 H GLU A 56 7.862 -47.660 -3.276 1.00 10.00 H new ATOM 0 HA GLU A 56 10.337 -47.090 -4.607 1.00 10.00 H new ATOM 0 HB2 GLU A 56 8.376 -45.400 -3.031 1.00 10.00 H new ATOM 0 HB3 GLU A 56 9.855 -44.746 -3.706 1.00 10.00 H new ATOM 0 HG2 GLU A 56 9.117 -45.634 -5.986 1.00 10.00 H new ATOM 0 HG3 GLU A 56 7.584 -46.074 -5.259 1.00 10.00 H new ATOM 835 N ILE A 57 10.306 -47.147 -1.275 1.00 10.00 N ATOM 836 CA ILE A 57 11.188 -47.256 -0.095 1.00 10.00 C ATOM 837 C ILE A 57 12.216 -48.388 -0.309 1.00 10.00 C ATOM 838 O ILE A 57 13.410 -48.203 -0.066 1.00 10.00 O ATOM 839 CB ILE A 57 10.321 -47.448 1.175 1.00 10.00 C ATOM 840 CG1 ILE A 57 9.568 -46.132 1.490 1.00 10.00 C ATOM 841 CG2 ILE A 57 11.136 -47.893 2.403 1.00 10.00 C ATOM 842 CD1 ILE A 57 8.420 -46.287 2.495 1.00 10.00 C ATOM 0 H ILE A 57 9.316 -47.263 -1.060 1.00 10.00 H new ATOM 0 HA ILE A 57 11.762 -46.340 0.043 1.00 10.00 H new ATOM 0 HB ILE A 57 9.615 -48.250 0.962 1.00 10.00 H new ATOM 0 HG12 ILE A 57 10.280 -45.404 1.879 1.00 10.00 H new ATOM 0 HG13 ILE A 57 9.170 -45.724 0.561 1.00 10.00 H new ATOM 0 HG21 ILE A 57 10.471 -48.010 3.258 1.00 10.00 H new ATOM 0 HG22 ILE A 57 11.624 -48.844 2.191 1.00 10.00 H new ATOM 0 HG23 ILE A 57 11.891 -47.141 2.631 1.00 10.00 H new ATOM 0 HD11 ILE A 57 7.947 -45.319 2.659 1.00 10.00 H new ATOM 0 HD12 ILE A 57 7.684 -46.989 2.102 1.00 10.00 H new ATOM 0 HD13 ILE A 57 8.812 -46.664 3.440 1.00 10.00 H new