USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 306 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.362 K(o=-0.36,f=-2.6!) USER MOD Single : A 35 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.22) USER MOD Single : A 41 LYS NZ :NH3+ -120:sc= -0.234 (180deg=-1.69!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 0.639 -2.264 4.703 1.00 0.00 N ATOM 138 CA SER A 12 0.084 -2.642 5.998 1.00 0.00 C ATOM 139 C SER A 12 -0.852 -1.558 6.524 1.00 0.00 C ATOM 140 O SER A 12 -0.797 -0.409 6.087 1.00 0.00 O ATOM 141 CB SER A 12 1.207 -2.896 7.004 1.00 0.00 C ATOM 142 OG SER A 12 0.711 -3.522 8.175 1.00 0.00 O ATOM 0 HA SER A 12 -0.489 -3.560 5.867 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.972 -3.524 6.548 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.684 -1.952 7.267 1.00 0.00 H new ATOM 0 HG SER A 12 1.449 -3.675 8.802 1.00 0.00 H new ATOM 148 N ALA A 13 -1.711 -1.933 7.467 1.00 0.00 N ATOM 149 CA ALA A 13 -2.657 -0.994 8.055 1.00 0.00 C ATOM 150 C ALA A 13 -1.932 0.145 8.763 1.00 0.00 C ATOM 151 O ALA A 13 -2.132 1.316 8.442 1.00 0.00 O ATOM 152 CB ALA A 13 -3.584 -1.716 9.023 1.00 0.00 C ATOM 0 H ALA A 13 -1.771 -2.881 7.839 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.253 -0.564 7.250 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.286 -1.003 9.455 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.136 -2.490 8.490 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.995 -2.173 9.818 1.00 0.00 H new ATOM 158 N SER A 14 -1.090 -0.206 9.730 1.00 0.00 N ATOM 159 CA SER A 14 -0.337 0.787 10.487 1.00 0.00 C ATOM 160 C SER A 14 0.323 1.797 9.553 1.00 0.00 C ATOM 161 O SER A 14 0.222 3.006 9.758 1.00 0.00 O ATOM 162 CB SER A 14 0.725 0.105 11.351 1.00 0.00 C ATOM 163 OG SER A 14 0.192 -0.280 12.606 1.00 0.00 O ATOM 0 H SER A 14 -0.912 -1.171 10.008 1.00 0.00 H new ATOM 0 HA SER A 14 -1.035 1.318 11.134 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.112 -0.772 10.832 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.565 0.782 11.502 1.00 0.00 H new ATOM 0 HG SER A 14 0.890 -0.715 13.138 1.00 0.00 H new ATOM 169 N GLU A 15 0.998 1.290 8.525 1.00 0.00 N ATOM 170 CA GLU A 15 1.675 2.148 7.559 1.00 0.00 C ATOM 171 C GLU A 15 0.671 3.004 6.795 1.00 0.00 C ATOM 172 O GLU A 15 0.909 4.185 6.544 1.00 0.00 O ATOM 173 CB GLU A 15 2.493 1.304 6.581 1.00 0.00 C ATOM 174 CG GLU A 15 3.901 1.001 7.068 1.00 0.00 C ATOM 175 CD GLU A 15 3.918 0.361 8.442 1.00 0.00 C ATOM 176 OE1 GLU A 15 3.354 -0.743 8.590 1.00 0.00 O ATOM 177 OE2 GLU A 15 4.496 0.964 9.370 1.00 0.00 O ATOM 0 H GLU A 15 1.090 0.291 8.340 1.00 0.00 H new ATOM 0 HA GLU A 15 2.347 2.810 8.106 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.970 0.365 6.400 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.552 1.825 5.626 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.393 0.338 6.356 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.479 1.925 7.094 1.00 0.00 H new ATOM 184 N ALA A 16 -0.453 2.398 6.424 1.00 0.00 N ATOM 185 CA ALA A 16 -1.494 3.104 5.689 1.00 0.00 C ATOM 186 C ALA A 16 -1.784 4.464 6.314 1.00 0.00 C ATOM 187 O ALA A 16 -1.789 5.486 5.627 1.00 0.00 O ATOM 188 CB ALA A 16 -2.763 2.266 5.633 1.00 0.00 C ATOM 0 H ALA A 16 -0.665 1.420 6.621 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.136 3.270 4.673 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.532 2.806 5.081 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.553 1.321 5.132 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.114 2.070 6.646 1.00 0.00 H new ATOM 194 N CYS A 17 -2.024 4.469 7.621 1.00 0.00 N ATOM 195 CA CYS A 17 -2.316 5.704 8.341 1.00 0.00 C ATOM 196 C CYS A 17 -1.189 6.716 8.163 1.00 0.00 C ATOM 197 O CYS A 17 -1.428 7.873 7.815 1.00 0.00 O ATOM 198 CB CYS A 17 -2.528 5.416 9.827 1.00 0.00 C ATOM 199 SG CYS A 17 -3.641 6.578 10.653 1.00 0.00 S ATOM 0 H CYS A 17 -2.022 3.632 8.204 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.231 6.128 7.927 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.926 4.407 9.937 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.562 5.434 10.331 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.759 6.250 11.906 1.00 0.00 H new ATOM 205 N LEU A 18 0.040 6.274 8.406 1.00 0.00 N ATOM 206 CA LEU A 18 1.206 7.141 8.274 1.00 0.00 C ATOM 207 C LEU A 18 1.131 7.962 6.991 1.00 0.00 C ATOM 208 O LEU A 18 1.033 9.189 7.032 1.00 0.00 O ATOM 209 CB LEU A 18 2.490 6.308 8.286 1.00 0.00 C ATOM 210 CG LEU A 18 3.121 6.070 9.659 1.00 0.00 C ATOM 211 CD1 LEU A 18 4.138 4.942 9.588 1.00 0.00 C ATOM 212 CD2 LEU A 18 3.771 7.346 10.174 1.00 0.00 C ATOM 0 H LEU A 18 0.255 5.320 8.696 1.00 0.00 H new ATOM 0 HA LEU A 18 1.217 7.826 9.122 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.276 5.340 7.834 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.226 6.801 7.650 1.00 0.00 H new ATOM 0 HG LEU A 18 2.335 5.780 10.356 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.577 4.786 10.573 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.644 4.027 9.262 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.923 5.204 8.878 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.215 7.159 11.152 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.547 7.666 9.478 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.017 8.129 10.261 1.00 0.00 H new ATOM 224 N PHE A 19 1.177 7.277 5.853 1.00 0.00 N ATOM 225 CA PHE A 19 1.114 7.943 4.558 1.00 0.00 C ATOM 226 C PHE A 19 0.198 9.163 4.616 1.00 0.00 C ATOM 227 O PHE A 19 0.648 10.297 4.458 1.00 0.00 O ATOM 228 CB PHE A 19 0.618 6.972 3.484 1.00 0.00 C ATOM 229 CG PHE A 19 0.487 7.597 2.124 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.579 8.187 1.510 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.730 7.593 1.460 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.462 8.762 0.260 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.853 8.166 0.209 1.00 0.00 C ATOM 234 CZ PHE A 19 0.244 8.752 -0.392 1.00 0.00 C ATOM 0 H PHE A 19 1.258 6.261 5.802 1.00 0.00 H new ATOM 0 HA PHE A 19 2.119 8.277 4.302 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.306 6.129 3.423 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.350 6.572 3.786 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.534 8.198 2.015 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.591 7.137 1.926 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.322 9.219 -0.207 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.806 8.156 -0.299 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.150 9.201 -1.370 1.00 0.00 H new ATOM 244 N GLU A 20 -1.088 8.919 4.845 1.00 0.00 N ATOM 245 CA GLU A 20 -2.067 9.998 4.924 1.00 0.00 C ATOM 246 C GLU A 20 -1.514 11.177 5.717 1.00 0.00 C ATOM 247 O GLU A 20 -1.624 12.329 5.294 1.00 0.00 O ATOM 248 CB GLU A 20 -3.360 9.496 5.571 1.00 0.00 C ATOM 249 CG GLU A 20 -4.321 8.848 4.588 1.00 0.00 C ATOM 250 CD GLU A 20 -5.698 8.620 5.182 1.00 0.00 C ATOM 251 OE1 GLU A 20 -6.115 9.428 6.038 1.00 0.00 O ATOM 252 OE2 GLU A 20 -6.356 7.633 4.792 1.00 0.00 O ATOM 0 H GLU A 20 -1.477 7.985 4.979 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.283 10.334 3.910 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.111 8.776 6.350 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.861 10.332 6.058 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.411 9.479 3.704 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.909 7.894 4.258 1.00 0.00 H new ATOM 259 N GLU A 21 -0.920 10.883 6.869 1.00 0.00 N ATOM 260 CA GLU A 21 -0.351 11.920 7.722 1.00 0.00 C ATOM 261 C GLU A 21 0.833 12.599 7.037 1.00 0.00 C ATOM 262 O GLU A 21 0.936 13.825 7.023 1.00 0.00 O ATOM 263 CB GLU A 21 0.093 11.325 9.060 1.00 0.00 C ATOM 264 CG GLU A 21 -0.713 10.108 9.481 1.00 0.00 C ATOM 265 CD GLU A 21 -0.813 9.967 10.988 1.00 0.00 C ATOM 266 OE1 GLU A 21 0.237 10.025 11.661 1.00 0.00 O ATOM 267 OE2 GLU A 21 -1.943 9.800 11.494 1.00 0.00 O ATOM 0 H GLU A 21 -0.820 9.935 7.233 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.122 12.668 7.904 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.145 11.049 8.994 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.012 12.089 9.833 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.716 10.177 9.059 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.254 9.211 9.066 1.00 0.00 H new ATOM 274 N ALA A 22 1.725 11.790 6.472 1.00 0.00 N ATOM 275 CA ALA A 22 2.899 12.312 5.785 1.00 0.00 C ATOM 276 C ALA A 22 2.524 13.447 4.839 1.00 0.00 C ATOM 277 O ALA A 22 3.028 14.564 4.962 1.00 0.00 O ATOM 278 CB ALA A 22 3.603 11.197 5.023 1.00 0.00 C ATOM 0 H ALA A 22 1.656 10.772 6.477 1.00 0.00 H new ATOM 0 HA ALA A 22 3.581 12.712 6.536 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.478 11.600 4.514 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.915 10.420 5.721 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.920 10.771 4.288 1.00 0.00 H new ATOM 284 N LEU A 23 1.637 13.155 3.895 1.00 0.00 N ATOM 285 CA LEU A 23 1.194 14.152 2.926 1.00 0.00 C ATOM 286 C LEU A 23 0.655 15.393 3.630 1.00 0.00 C ATOM 287 O LEU A 23 0.836 16.514 3.157 1.00 0.00 O ATOM 288 CB LEU A 23 0.118 13.562 2.013 1.00 0.00 C ATOM 289 CG LEU A 23 0.067 14.117 0.589 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.345 13.777 -0.162 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.148 13.579 -0.150 1.00 0.00 C ATOM 0 H LEU A 23 1.210 12.236 3.779 1.00 0.00 H new ATOM 0 HA LEU A 23 2.054 14.443 2.323 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.269 12.484 1.956 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.854 13.723 2.479 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.019 15.202 0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.291 14.180 -1.173 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.199 14.213 0.357 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.463 12.694 -0.209 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.168 13.985 -1.161 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.094 12.491 -0.196 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.055 13.875 0.377 1.00 0.00 H new ATOM 303 N GLU A 24 -0.006 15.184 4.764 1.00 0.00 N ATOM 304 CA GLU A 24 -0.570 16.286 5.535 1.00 0.00 C ATOM 305 C GLU A 24 0.535 17.172 6.105 1.00 0.00 C ATOM 306 O GLU A 24 0.461 18.398 6.035 1.00 0.00 O ATOM 307 CB GLU A 24 -1.446 15.751 6.668 1.00 0.00 C ATOM 308 CG GLU A 24 -2.887 15.501 6.258 1.00 0.00 C ATOM 309 CD GLU A 24 -3.745 16.748 6.349 1.00 0.00 C ATOM 310 OE1 GLU A 24 -4.015 17.202 7.481 1.00 0.00 O ATOM 311 OE2 GLU A 24 -4.146 17.270 5.287 1.00 0.00 O ATOM 0 H GLU A 24 -0.164 14.261 5.169 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.185 16.887 4.865 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.016 14.821 7.040 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.430 16.462 7.494 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.909 15.123 5.236 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.312 14.725 6.894 1.00 0.00 H new ATOM 318 N LYS A 25 1.557 16.541 6.671 1.00 0.00 N ATOM 319 CA LYS A 25 2.678 17.269 7.254 1.00 0.00 C ATOM 320 C LYS A 25 3.637 17.750 6.169 1.00 0.00 C ATOM 321 O LYS A 25 3.818 18.953 5.977 1.00 0.00 O ATOM 322 CB LYS A 25 3.425 16.382 8.253 1.00 0.00 C ATOM 323 CG LYS A 25 4.239 17.163 9.269 1.00 0.00 C ATOM 324 CD LYS A 25 5.026 16.238 10.182 1.00 0.00 C ATOM 325 CE LYS A 25 6.101 16.994 10.949 1.00 0.00 C ATOM 326 NZ LYS A 25 7.350 17.145 10.153 1.00 0.00 N ATOM 0 H LYS A 25 1.633 15.526 6.739 1.00 0.00 H new ATOM 0 HA LYS A 25 2.281 18.140 7.776 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.705 15.757 8.780 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.088 15.712 7.706 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.924 17.833 8.750 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.575 17.787 9.867 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.347 15.755 10.885 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.488 15.447 9.590 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.725 17.979 11.225 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.323 16.467 11.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.057 17.665 10.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.723 16.205 9.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.144 17.670 9.280 1.00 0.00 H new ATOM 340 N TYR A 26 4.247 16.805 5.463 1.00 0.00 N ATOM 341 CA TYR A 26 5.187 17.134 4.399 1.00 0.00 C ATOM 342 C TYR A 26 4.451 17.465 3.104 1.00 0.00 C ATOM 343 O TYR A 26 4.474 18.603 2.637 1.00 0.00 O ATOM 344 CB TYR A 26 6.153 15.970 4.165 1.00 0.00 C ATOM 345 CG TYR A 26 7.259 15.886 5.193 1.00 0.00 C ATOM 346 CD1 TYR A 26 7.960 17.022 5.583 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.603 14.672 5.774 1.00 0.00 C ATOM 348 CE1 TYR A 26 8.972 16.950 6.520 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.613 14.592 6.714 1.00 0.00 C ATOM 350 CZ TYR A 26 9.295 15.732 7.083 1.00 0.00 C ATOM 351 OH TYR A 26 10.301 15.656 8.019 1.00 0.00 O ATOM 0 H TYR A 26 4.107 15.805 5.608 1.00 0.00 H new ATOM 0 HA TYR A 26 5.753 18.012 4.709 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.591 15.036 4.170 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.596 16.070 3.174 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.709 17.977 5.146 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.073 13.776 5.487 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.508 17.842 6.811 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.867 13.641 7.158 1.00 0.00 H new ATOM 0 HH TYR A 26 10.401 14.728 8.317 1.00 0.00 H new ATOM 361 N GLY A 27 3.797 16.460 2.529 1.00 0.00 N ATOM 362 CA GLY A 27 3.063 16.664 1.294 1.00 0.00 C ATOM 363 C GLY A 27 3.780 16.086 0.090 1.00 0.00 C ATOM 364 O GLY A 27 4.525 15.113 0.210 1.00 0.00 O ATOM 0 H GLY A 27 3.763 15.509 2.896 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.078 16.206 1.381 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.905 17.732 1.141 1.00 0.00 H new ATOM 368 N LYS A 28 3.554 16.684 -1.074 1.00 0.00 N ATOM 369 CA LYS A 28 4.183 16.222 -2.307 1.00 0.00 C ATOM 370 C LYS A 28 5.629 15.803 -2.055 1.00 0.00 C ATOM 371 O LYS A 28 6.177 14.971 -2.777 1.00 0.00 O ATOM 372 CB LYS A 28 4.137 17.322 -3.369 1.00 0.00 C ATOM 373 CG LYS A 28 2.828 17.371 -4.138 1.00 0.00 C ATOM 374 CD LYS A 28 2.883 16.507 -5.387 1.00 0.00 C ATOM 375 CE LYS A 28 1.518 15.925 -5.723 1.00 0.00 C ATOM 376 NZ LYS A 28 0.742 16.818 -6.628 1.00 0.00 N ATOM 0 H LYS A 28 2.940 17.490 -1.190 1.00 0.00 H new ATOM 0 HA LYS A 28 3.629 15.355 -2.667 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.303 18.286 -2.889 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.956 17.171 -4.072 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.015 17.033 -3.496 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.607 18.401 -4.417 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.243 17.102 -6.227 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.598 15.698 -5.240 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.645 14.951 -6.195 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.956 15.763 -4.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.182 16.386 -6.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.599 17.739 -6.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.266 16.953 -7.516 1.00 0.00 H new ATOM 390 N ASP A 29 6.238 16.385 -1.028 1.00 0.00 N ATOM 391 CA ASP A 29 7.618 16.069 -0.680 1.00 0.00 C ATOM 392 C ASP A 29 7.751 14.613 -0.246 1.00 0.00 C ATOM 393 O ASP A 29 7.600 14.289 0.932 1.00 0.00 O ATOM 394 CB ASP A 29 8.110 16.993 0.436 1.00 0.00 C ATOM 395 CG ASP A 29 8.703 18.282 -0.099 1.00 0.00 C ATOM 396 OD1 ASP A 29 9.705 18.209 -0.840 1.00 0.00 O ATOM 397 OD2 ASP A 29 8.166 19.362 0.224 1.00 0.00 O ATOM 0 H ASP A 29 5.798 17.078 -0.422 1.00 0.00 H new ATOM 0 HA ASP A 29 8.233 16.222 -1.567 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.280 17.227 1.102 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.859 16.472 1.032 1.00 0.00 H new ATOM 402 N PHE A 30 8.032 13.738 -1.207 1.00 0.00 N ATOM 403 CA PHE A 30 8.182 12.315 -0.924 1.00 0.00 C ATOM 404 C PHE A 30 9.491 12.042 -0.189 1.00 0.00 C ATOM 405 O PHE A 30 9.562 11.161 0.667 1.00 0.00 O ATOM 406 CB PHE A 30 8.136 11.509 -2.224 1.00 0.00 C ATOM 407 CG PHE A 30 7.084 11.981 -3.186 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.824 12.340 -2.734 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.355 12.067 -4.542 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.855 12.775 -3.618 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.389 12.501 -5.430 1.00 0.00 C ATOM 412 CZ PHE A 30 5.137 12.857 -4.967 1.00 0.00 C ATOM 0 H PHE A 30 8.160 13.989 -2.187 1.00 0.00 H new ATOM 0 HA PHE A 30 7.355 12.007 -0.283 1.00 0.00 H new ATOM 0 HB2 PHE A 30 9.111 11.562 -2.709 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.955 10.461 -1.986 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.597 12.279 -1.680 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.333 11.792 -4.909 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.877 13.051 -3.253 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.613 12.562 -6.485 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.381 13.199 -5.658 1.00 0.00 H new ATOM 422 N ASN A 31 10.524 12.804 -0.530 1.00 0.00 N ATOM 423 CA ASN A 31 11.833 12.644 0.096 1.00 0.00 C ATOM 424 C ASN A 31 11.732 12.795 1.611 1.00 0.00 C ATOM 425 O ASN A 31 12.043 11.869 2.360 1.00 0.00 O ATOM 426 CB ASN A 31 12.819 13.670 -0.466 1.00 0.00 C ATOM 427 CG ASN A 31 14.115 13.716 0.321 1.00 0.00 C ATOM 428 OD1 ASN A 31 14.160 14.241 1.434 1.00 0.00 O ATOM 429 ND2 ASN A 31 15.176 13.165 -0.256 1.00 0.00 N ATOM 0 H ASN A 31 10.481 13.539 -1.236 1.00 0.00 H new ATOM 0 HA ASN A 31 12.196 11.641 -0.128 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.037 13.429 -1.506 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.357 14.657 -0.458 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.076 13.165 0.225 1.00 0.00 H new ATOM 0 HD22 ASN A 31 15.092 12.741 -1.180 1.00 0.00 H new ATOM 436 N ASP A 32 11.294 13.968 2.055 1.00 0.00 N ATOM 437 CA ASP A 32 11.150 14.241 3.480 1.00 0.00 C ATOM 438 C ASP A 32 10.471 13.074 4.192 1.00 0.00 C ATOM 439 O ASP A 32 10.856 12.701 5.300 1.00 0.00 O ATOM 440 CB ASP A 32 10.347 15.524 3.697 1.00 0.00 C ATOM 441 CG ASP A 32 11.217 16.765 3.660 1.00 0.00 C ATOM 442 OD1 ASP A 32 12.027 16.894 2.719 1.00 0.00 O ATOM 443 OD2 ASP A 32 11.086 17.608 4.572 1.00 0.00 O ATOM 0 H ASP A 32 11.032 14.745 1.448 1.00 0.00 H new ATOM 0 HA ASP A 32 12.147 14.370 3.902 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.577 15.601 2.930 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.836 15.471 4.658 1.00 0.00 H new ATOM 448 N ILE A 33 9.458 12.504 3.547 1.00 0.00 N ATOM 449 CA ILE A 33 8.727 11.380 4.117 1.00 0.00 C ATOM 450 C ILE A 33 9.589 10.123 4.152 1.00 0.00 C ATOM 451 O ILE A 33 10.048 9.702 5.214 1.00 0.00 O ATOM 452 CB ILE A 33 7.440 11.086 3.323 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.512 12.302 3.343 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.734 9.865 3.894 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.651 12.426 2.106 1.00 0.00 C ATOM 0 H ILE A 33 9.126 12.802 2.630 1.00 0.00 H new ATOM 0 HA ILE A 33 8.460 11.661 5.136 1.00 0.00 H new ATOM 0 HB ILE A 33 7.709 10.876 2.288 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.867 12.242 4.220 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.113 13.205 3.450 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.826 9.669 3.323 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.395 9.000 3.832 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.474 10.049 4.936 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.019 13.310 2.190 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.289 12.518 1.227 1.00 0.00 H new ATOM 0 HD13 ILE A 33 5.024 11.540 2.009 1.00 0.00 H new ATOM 467 N ARG A 34 9.806 9.528 2.983 1.00 0.00 N ATOM 468 CA ARG A 34 10.613 8.319 2.879 1.00 0.00 C ATOM 469 C ARG A 34 11.885 8.442 3.712 1.00 0.00 C ATOM 470 O ARG A 34 12.453 7.440 4.146 1.00 0.00 O ATOM 471 CB ARG A 34 10.971 8.044 1.418 1.00 0.00 C ATOM 472 CG ARG A 34 11.966 6.908 1.239 1.00 0.00 C ATOM 473 CD ARG A 34 12.682 7.001 -0.100 1.00 0.00 C ATOM 474 NE ARG A 34 14.009 6.393 -0.053 1.00 0.00 N ATOM 475 CZ ARG A 34 14.228 5.092 -0.211 1.00 0.00 C ATOM 476 NH1 ARG A 34 13.212 4.267 -0.423 1.00 0.00 N ATOM 477 NH2 ARG A 34 15.464 4.614 -0.156 1.00 0.00 N ATOM 0 H ARG A 34 9.434 9.864 2.095 1.00 0.00 H new ATOM 0 HA ARG A 34 10.026 7.485 3.265 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.060 7.808 0.868 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.384 8.951 0.977 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.698 6.933 2.047 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.446 5.953 1.309 1.00 0.00 H new ATOM 0 HD2 ARG A 34 12.084 6.508 -0.866 1.00 0.00 H new ATOM 0 HD3 ARG A 34 12.773 8.048 -0.391 1.00 0.00 H new ATOM 0 HE ARG A 34 14.812 7.001 0.110 1.00 0.00 H new ATOM 0 HH11 ARG A 34 12.260 4.631 -0.465 1.00 0.00 H new ATOM 0 HH12 ARG A 34 13.382 3.269 -0.544 1.00 0.00 H new ATOM 0 HH21 ARG A 34 16.248 5.245 0.008 1.00 0.00 H new ATOM 0 HH22 ARG A 34 15.630 3.615 -0.277 1.00 0.00 H new ATOM 491 N GLN A 35 12.327 9.676 3.931 1.00 0.00 N ATOM 492 CA GLN A 35 13.532 9.930 4.710 1.00 0.00 C ATOM 493 C GLN A 35 13.363 9.446 6.147 1.00 0.00 C ATOM 494 O GLN A 35 14.058 8.533 6.590 1.00 0.00 O ATOM 495 CB GLN A 35 13.869 11.422 4.698 1.00 0.00 C ATOM 496 CG GLN A 35 15.220 11.746 5.317 1.00 0.00 C ATOM 497 CD GLN A 35 16.373 11.110 4.568 1.00 0.00 C ATOM 498 OE1 GLN A 35 16.455 11.195 3.342 1.00 0.00 O ATOM 499 NE2 GLN A 35 17.273 10.465 5.302 1.00 0.00 N ATOM 0 H GLN A 35 11.868 10.516 3.579 1.00 0.00 H new ATOM 0 HA GLN A 35 14.352 9.377 4.253 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.855 11.781 3.669 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.092 11.966 5.236 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.357 12.827 5.336 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.232 11.405 6.352 1.00 0.00 H new ATOM 0 HE21 GLN A 35 17.166 10.419 6.315 1.00 0.00 H new ATOM 0 HE22 GLN A 35 18.071 10.016 4.852 1.00 0.00 H new ATOM 508 N ASP A 36 12.436 10.067 6.869 1.00 0.00 N ATOM 509 CA ASP A 36 12.175 9.699 8.255 1.00 0.00 C ATOM 510 C ASP A 36 10.903 8.865 8.367 1.00 0.00 C ATOM 511 O ASP A 36 10.940 7.709 8.789 1.00 0.00 O ATOM 512 CB ASP A 36 12.056 10.952 9.124 1.00 0.00 C ATOM 513 CG ASP A 36 13.401 11.439 9.627 1.00 0.00 C ATOM 514 OD1 ASP A 36 13.830 10.985 10.709 1.00 0.00 O ATOM 515 OD2 ASP A 36 14.025 12.273 8.937 1.00 0.00 O ATOM 0 H ASP A 36 11.854 10.827 6.517 1.00 0.00 H new ATOM 0 HA ASP A 36 13.013 9.099 8.609 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.578 11.745 8.549 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.408 10.740 9.975 1.00 0.00 H new ATOM 520 N PHE A 37 9.777 9.459 7.985 1.00 0.00 N ATOM 521 CA PHE A 37 8.492 8.772 8.044 1.00 0.00 C ATOM 522 C PHE A 37 8.660 7.280 7.772 1.00 0.00 C ATOM 523 O PHE A 37 8.408 6.446 8.643 1.00 0.00 O ATOM 524 CB PHE A 37 7.518 9.380 7.031 1.00 0.00 C ATOM 525 CG PHE A 37 6.707 10.515 7.587 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.315 11.701 7.961 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.334 10.394 7.738 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.571 12.748 8.473 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.585 11.436 8.249 1.00 0.00 C ATOM 530 CZ PHE A 37 5.204 12.614 8.618 1.00 0.00 C ATOM 0 H PHE A 37 9.728 10.414 7.631 1.00 0.00 H new ATOM 0 HA PHE A 37 8.087 8.897 9.048 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.079 9.734 6.167 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.843 8.602 6.675 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.384 11.810 7.852 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.845 9.474 7.453 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.058 13.669 8.759 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.516 11.330 8.360 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.620 13.429 9.019 1.00 0.00 H new ATOM 540 N LEU A 38 9.087 6.951 6.557 1.00 0.00 N ATOM 541 CA LEU A 38 9.289 5.559 6.169 1.00 0.00 C ATOM 542 C LEU A 38 10.612 5.387 5.429 1.00 0.00 C ATOM 543 O LEU A 38 10.702 5.579 4.216 1.00 0.00 O ATOM 544 CB LEU A 38 8.132 5.082 5.288 1.00 0.00 C ATOM 545 CG LEU A 38 6.732 5.216 5.887 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.697 5.407 4.789 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.395 3.997 6.734 1.00 0.00 C ATOM 0 H LEU A 38 9.300 7.628 5.825 1.00 0.00 H new ATOM 0 HA LEU A 38 9.320 4.955 7.076 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.160 5.641 4.353 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.300 4.034 5.039 1.00 0.00 H new ATOM 0 HG LEU A 38 6.716 6.096 6.530 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.707 5.500 5.235 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.928 6.311 4.225 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.714 4.547 4.120 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.395 4.110 7.152 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.430 3.102 6.113 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.119 3.905 7.544 1.00 0.00 H new ATOM 559 N PRO A 39 11.662 5.013 6.175 1.00 0.00 N ATOM 560 CA PRO A 39 12.999 4.803 5.610 1.00 0.00 C ATOM 561 C PRO A 39 13.064 3.566 4.720 1.00 0.00 C ATOM 562 O PRO A 39 13.762 3.557 3.707 1.00 0.00 O ATOM 563 CB PRO A 39 13.882 4.620 6.847 1.00 0.00 C ATOM 564 CG PRO A 39 12.956 4.121 7.902 1.00 0.00 C ATOM 565 CD PRO A 39 11.626 4.766 7.626 1.00 0.00 C ATOM 0 HA PRO A 39 13.306 5.630 4.970 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.686 3.909 6.658 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.349 5.559 7.142 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.877 3.034 7.869 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.319 4.384 8.896 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.798 4.113 7.902 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.504 5.692 8.188 1.00 0.00 H new ATOM 573 N TRP A 40 12.334 2.526 5.106 1.00 0.00 N ATOM 574 CA TRP A 40 12.310 1.283 4.343 1.00 0.00 C ATOM 575 C TRP A 40 11.480 1.441 3.074 1.00 0.00 C ATOM 576 O TRP A 40 11.884 1.000 1.998 1.00 0.00 O ATOM 577 CB TRP A 40 11.748 0.147 5.198 1.00 0.00 C ATOM 578 CG TRP A 40 10.365 0.416 5.708 1.00 0.00 C ATOM 579 CD1 TRP A 40 9.190 0.187 5.052 1.00 0.00 C ATOM 580 CD2 TRP A 40 10.014 0.966 6.983 1.00 0.00 C ATOM 581 NE1 TRP A 40 8.129 0.561 5.841 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.609 1.042 7.031 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.750 1.400 8.089 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.927 1.535 8.140 1.00 0.00 C ATOM 585 CZ3 TRP A 40 10.073 1.890 9.188 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.674 1.953 9.209 1.00 0.00 C ATOM 0 H TRP A 40 11.751 2.518 5.943 1.00 0.00 H new ATOM 0 HA TRP A 40 13.333 1.040 4.057 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.738 -0.771 4.610 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.413 -0.024 6.045 1.00 0.00 H new ATOM 0 HD1 TRP A 40 9.107 -0.228 4.058 1.00 0.00 H new ATOM 0 HE1 TRP A 40 7.145 0.492 5.583 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.829 1.353 8.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.848 1.586 8.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.632 2.231 10.047 1.00 0.00 H new ATOM 0 HH2 TRP A 40 8.175 2.339 10.085 1.00 0.00 H new ATOM 597 N LYS A 41 10.318 2.072 3.207 1.00 0.00 N ATOM 598 CA LYS A 41 9.432 2.289 2.069 1.00 0.00 C ATOM 599 C LYS A 41 10.190 2.900 0.896 1.00 0.00 C ATOM 600 O LYS A 41 11.184 3.602 1.085 1.00 0.00 O ATOM 601 CB LYS A 41 8.270 3.201 2.471 1.00 0.00 C ATOM 602 CG LYS A 41 7.168 2.484 3.232 1.00 0.00 C ATOM 603 CD LYS A 41 6.245 1.724 2.293 1.00 0.00 C ATOM 604 CE LYS A 41 5.141 1.009 3.055 1.00 0.00 C ATOM 605 NZ LYS A 41 5.638 -0.225 3.725 1.00 0.00 N ATOM 0 H LYS A 41 9.968 2.442 4.091 1.00 0.00 H new ATOM 0 HA LYS A 41 9.038 1.322 1.757 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.654 4.015 3.086 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.846 3.652 1.574 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.610 1.792 3.948 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.589 3.209 3.805 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.804 2.416 1.576 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.823 0.998 1.722 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.720 1.683 3.801 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.335 0.750 2.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.118 -1.050 3.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.653 -0.342 3.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.491 -0.146 4.751 1.00 0.00 H new ATOM 619 N SER A 42 9.714 2.631 -0.315 1.00 0.00 N ATOM 620 CA SER A 42 10.349 3.153 -1.520 1.00 0.00 C ATOM 621 C SER A 42 9.871 4.571 -1.815 1.00 0.00 C ATOM 622 O SER A 42 8.736 4.934 -1.504 1.00 0.00 O ATOM 623 CB SER A 42 10.052 2.244 -2.713 1.00 0.00 C ATOM 624 OG SER A 42 11.046 1.244 -2.853 1.00 0.00 O ATOM 0 H SER A 42 8.891 2.055 -0.488 1.00 0.00 H new ATOM 0 HA SER A 42 11.426 3.179 -1.351 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.076 1.776 -2.583 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.001 2.840 -3.624 1.00 0.00 H new ATOM 0 HG SER A 42 10.832 0.675 -3.622 1.00 0.00 H new ATOM 630 N LEU A 43 10.745 5.371 -2.416 1.00 0.00 N ATOM 631 CA LEU A 43 10.414 6.751 -2.754 1.00 0.00 C ATOM 632 C LEU A 43 9.154 6.814 -3.612 1.00 0.00 C ATOM 633 O LEU A 43 8.128 7.347 -3.190 1.00 0.00 O ATOM 634 CB LEU A 43 11.581 7.410 -3.492 1.00 0.00 C ATOM 635 CG LEU A 43 11.483 8.924 -3.686 1.00 0.00 C ATOM 636 CD1 LEU A 43 10.345 9.269 -4.634 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.294 9.621 -2.346 1.00 0.00 C ATOM 0 H LEU A 43 11.689 5.088 -2.679 1.00 0.00 H new ATOM 0 HA LEU A 43 10.227 7.292 -1.826 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.499 7.192 -2.946 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.675 6.943 -4.473 1.00 0.00 H new ATOM 0 HG LEU A 43 12.415 9.276 -4.128 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.291 10.350 -4.759 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.523 8.800 -5.602 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.404 8.904 -4.221 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.226 10.698 -2.502 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.377 9.264 -1.876 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.143 9.401 -1.699 1.00 0.00 H new ATOM 649 N THR A 44 9.238 6.264 -4.819 1.00 0.00 N ATOM 650 CA THR A 44 8.106 6.256 -5.737 1.00 0.00 C ATOM 651 C THR A 44 6.909 5.532 -5.128 1.00 0.00 C ATOM 652 O THR A 44 5.801 6.067 -5.091 1.00 0.00 O ATOM 653 CB THR A 44 8.470 5.585 -7.075 1.00 0.00 C ATOM 654 OG1 THR A 44 9.683 6.145 -7.589 1.00 0.00 O ATOM 655 CG2 THR A 44 7.353 5.762 -8.091 1.00 0.00 C ATOM 0 H THR A 44 10.079 5.818 -5.184 1.00 0.00 H new ATOM 0 HA THR A 44 7.843 7.298 -5.922 1.00 0.00 H new ATOM 0 HB THR A 44 8.610 4.519 -6.896 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.909 5.712 -8.439 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.633 5.280 -9.028 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.438 5.309 -7.709 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.185 6.825 -8.266 1.00 0.00 H new ATOM 663 N SER A 45 7.141 4.314 -4.650 1.00 0.00 N ATOM 664 CA SER A 45 6.082 3.516 -4.045 1.00 0.00 C ATOM 665 C SER A 45 5.137 4.395 -3.231 1.00 0.00 C ATOM 666 O SER A 45 3.921 4.362 -3.424 1.00 0.00 O ATOM 667 CB SER A 45 6.681 2.428 -3.151 1.00 0.00 C ATOM 668 OG SER A 45 5.693 1.493 -2.755 1.00 0.00 O ATOM 0 H SER A 45 8.053 3.858 -4.670 1.00 0.00 H new ATOM 0 HA SER A 45 5.513 3.045 -4.847 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.480 1.913 -3.685 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.129 2.884 -2.268 1.00 0.00 H new ATOM 0 HG SER A 45 6.101 0.807 -2.186 1.00 0.00 H new ATOM 674 N ILE A 46 5.705 5.179 -2.322 1.00 0.00 N ATOM 675 CA ILE A 46 4.915 6.069 -1.479 1.00 0.00 C ATOM 676 C ILE A 46 4.045 6.996 -2.322 1.00 0.00 C ATOM 677 O ILE A 46 2.912 7.305 -1.953 1.00 0.00 O ATOM 678 CB ILE A 46 5.812 6.919 -0.559 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.570 6.021 0.422 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.979 7.947 0.189 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.888 6.605 0.878 1.00 0.00 C ATOM 0 H ILE A 46 6.710 5.217 -2.150 1.00 0.00 H new ATOM 0 HA ILE A 46 4.276 5.435 -0.864 1.00 0.00 H new ATOM 0 HB ILE A 46 6.540 7.449 -1.173 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.942 5.837 1.294 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.753 5.055 -0.049 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.627 8.540 0.835 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.482 8.602 -0.526 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.230 7.437 0.795 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.371 5.916 1.571 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.534 6.763 0.014 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.711 7.557 1.378 1.00 0.00 H new ATOM 693 N ILE A 47 4.584 7.435 -3.455 1.00 0.00 N ATOM 694 CA ILE A 47 3.856 8.324 -4.351 1.00 0.00 C ATOM 695 C ILE A 47 2.575 7.668 -4.856 1.00 0.00 C ATOM 696 O ILE A 47 1.479 8.192 -4.659 1.00 0.00 O ATOM 697 CB ILE A 47 4.719 8.736 -5.558 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.993 9.440 -5.085 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.926 9.636 -6.494 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.968 9.738 -6.203 1.00 0.00 C ATOM 0 H ILE A 47 5.521 7.189 -3.773 1.00 0.00 H new ATOM 0 HA ILE A 47 3.602 9.214 -3.775 1.00 0.00 H new ATOM 0 HB ILE A 47 5.005 7.838 -6.105 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.721 10.373 -4.592 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.487 8.818 -4.339 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.550 9.919 -7.342 1.00 0.00 H new ATOM 0 HG22 ILE A 47 3.046 9.102 -6.853 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.614 10.533 -5.959 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.847 10.237 -5.796 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.269 8.806 -6.681 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.491 10.386 -6.938 1.00 0.00 H new ATOM 712 N GLU A 48 2.723 6.518 -5.506 1.00 0.00 N ATOM 713 CA GLU A 48 1.576 5.791 -6.039 1.00 0.00 C ATOM 714 C GLU A 48 0.361 5.950 -5.130 1.00 0.00 C ATOM 715 O GLU A 48 -0.671 6.481 -5.544 1.00 0.00 O ATOM 716 CB GLU A 48 1.915 4.307 -6.199 1.00 0.00 C ATOM 717 CG GLU A 48 2.956 4.033 -7.273 1.00 0.00 C ATOM 718 CD GLU A 48 3.163 2.552 -7.520 1.00 0.00 C ATOM 719 OE1 GLU A 48 3.344 1.806 -6.535 1.00 0.00 O ATOM 720 OE2 GLU A 48 3.142 2.138 -8.698 1.00 0.00 O ATOM 0 H GLU A 48 3.624 6.070 -5.676 1.00 0.00 H new ATOM 0 HA GLU A 48 1.335 6.210 -7.016 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.278 3.921 -5.246 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.004 3.759 -6.439 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.649 4.513 -8.202 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.904 4.484 -6.979 1.00 0.00 H new ATOM 727 N TYR A 49 0.490 5.487 -3.892 1.00 0.00 N ATOM 728 CA TYR A 49 -0.598 5.575 -2.925 1.00 0.00 C ATOM 729 C TYR A 49 -1.391 6.864 -3.114 1.00 0.00 C ATOM 730 O TYR A 49 -2.622 6.850 -3.148 1.00 0.00 O ATOM 731 CB TYR A 49 -0.047 5.506 -1.500 1.00 0.00 C ATOM 732 CG TYR A 49 -1.047 4.988 -0.490 1.00 0.00 C ATOM 733 CD1 TYR A 49 -2.295 5.583 -0.349 1.00 0.00 C ATOM 734 CD2 TYR A 49 -0.743 3.904 0.324 1.00 0.00 C ATOM 735 CE1 TYR A 49 -3.211 5.113 0.572 1.00 0.00 C ATOM 736 CE2 TYR A 49 -1.653 3.426 1.246 1.00 0.00 C ATOM 737 CZ TYR A 49 -2.885 4.034 1.367 1.00 0.00 C ATOM 738 OH TYR A 49 -3.794 3.562 2.287 1.00 0.00 O ATOM 0 H TYR A 49 1.338 5.047 -3.534 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.267 4.731 -3.090 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.833 4.863 -1.490 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.281 6.500 -1.197 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -2.553 6.428 -0.970 1.00 0.00 H new ATOM 0 HD2 TYR A 49 0.222 3.427 0.234 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -4.176 5.587 0.669 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -1.401 2.581 1.869 1.00 0.00 H new ATOM 0 HH TYR A 49 -3.409 2.798 2.765 1.00 0.00 H new ATOM 748 N TYR A 50 -0.677 7.978 -3.238 1.00 0.00 N ATOM 749 CA TYR A 50 -1.313 9.277 -3.422 1.00 0.00 C ATOM 750 C TYR A 50 -2.364 9.218 -4.526 1.00 0.00 C ATOM 751 O TYR A 50 -3.536 9.520 -4.301 1.00 0.00 O ATOM 752 CB TYR A 50 -0.264 10.339 -3.757 1.00 0.00 C ATOM 753 CG TYR A 50 -0.848 11.712 -3.998 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.640 12.331 -3.037 1.00 0.00 C ATOM 755 CD2 TYR A 50 -0.610 12.392 -5.187 1.00 0.00 C ATOM 756 CE1 TYR A 50 -2.176 13.586 -3.253 1.00 0.00 C ATOM 757 CE2 TYR A 50 -1.142 13.648 -5.410 1.00 0.00 C ATOM 758 CZ TYR A 50 -1.924 14.240 -4.441 1.00 0.00 C ATOM 759 OH TYR A 50 -2.457 15.489 -4.660 1.00 0.00 O ATOM 0 H TYR A 50 0.342 8.007 -3.214 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.808 9.546 -2.489 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.455 10.398 -2.940 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.286 10.027 -4.644 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.840 11.822 -2.106 1.00 0.00 H new ATOM 0 HD2 TYR A 50 0.001 11.931 -5.949 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.789 14.052 -2.496 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -0.946 14.163 -6.339 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.183 15.811 -5.544 1.00 0.00 H new