USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 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 -93:sc= 0.919 USER MOD Single : A 28 LYS NZ :NH3+ -146:sc= 0.19 (180deg=-0.00272) USER MOD Single : A 31 ASN : amide:sc= -0.39 K(o=-0.39,f=-5.8!) USER MOD Single : A 35 GLN : amide:sc= -6.14! C(o=-6.1!,f=-9.4!) USER MOD Single : A 41 LYS NZ :NH3+ -178:sc= 0.553 (180deg=0.551) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc=0.000597 USER MOD Single : A 45 SER OG : rot -170:sc= -0.814 USER MOD Single : A 49 TYR OH : rot 150:sc= -1.2 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 0.549 -2.179 4.957 1.00 0.00 N ATOM 138 CA SER A 12 0.014 -2.544 6.264 1.00 0.00 C ATOM 139 C SER A 12 -0.896 -1.445 6.805 1.00 0.00 C ATOM 140 O SER A 12 -0.698 -0.264 6.519 1.00 0.00 O ATOM 141 CB SER A 12 1.153 -2.810 7.250 1.00 0.00 C ATOM 142 OG SER A 12 1.708 -4.099 7.051 1.00 0.00 O ATOM 0 HA SER A 12 -0.574 -3.454 6.146 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.928 -2.054 7.128 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.782 -2.724 8.271 1.00 0.00 H new ATOM 0 HG SER A 12 2.435 -4.245 7.692 1.00 0.00 H new ATOM 148 N ALA A 13 -1.892 -1.843 7.588 1.00 0.00 N ATOM 149 CA ALA A 13 -2.832 -0.893 8.172 1.00 0.00 C ATOM 150 C ALA A 13 -2.116 0.372 8.635 1.00 0.00 C ATOM 151 O ALA A 13 -2.461 1.478 8.221 1.00 0.00 O ATOM 152 CB ALA A 13 -3.579 -1.534 9.332 1.00 0.00 C ATOM 0 H ALA A 13 -2.070 -2.817 7.833 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.552 -0.612 7.403 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.277 -0.813 9.758 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.129 -2.404 8.974 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.867 -1.845 10.096 1.00 0.00 H new ATOM 158 N SER A 14 -1.120 0.201 9.497 1.00 0.00 N ATOM 159 CA SER A 14 -0.360 1.329 10.021 1.00 0.00 C ATOM 160 C SER A 14 0.309 2.105 8.890 1.00 0.00 C ATOM 161 O SER A 14 0.254 3.334 8.850 1.00 0.00 O ATOM 162 CB SER A 14 0.697 0.842 11.014 1.00 0.00 C ATOM 163 OG SER A 14 1.105 1.888 11.879 1.00 0.00 O ATOM 0 H SER A 14 -0.820 -0.709 9.848 1.00 0.00 H new ATOM 0 HA SER A 14 -1.053 1.994 10.536 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.296 0.016 11.601 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.560 0.457 10.471 1.00 0.00 H new ATOM 0 HG SER A 14 1.779 1.551 12.505 1.00 0.00 H new ATOM 169 N GLU A 15 0.938 1.378 7.974 1.00 0.00 N ATOM 170 CA GLU A 15 1.618 1.998 6.842 1.00 0.00 C ATOM 171 C GLU A 15 0.701 2.990 6.133 1.00 0.00 C ATOM 172 O GLU A 15 1.062 4.148 5.927 1.00 0.00 O ATOM 173 CB GLU A 15 2.092 0.929 5.854 1.00 0.00 C ATOM 174 CG GLU A 15 3.478 0.387 6.161 1.00 0.00 C ATOM 175 CD GLU A 15 3.816 -0.846 5.346 1.00 0.00 C ATOM 176 OE1 GLU A 15 3.379 -0.923 4.180 1.00 0.00 O ATOM 177 OE2 GLU A 15 4.517 -1.733 5.875 1.00 0.00 O ATOM 0 H GLU A 15 0.992 0.360 7.992 1.00 0.00 H new ATOM 0 HA GLU A 15 2.484 2.539 7.224 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.380 0.104 5.856 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.090 1.350 4.848 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.219 1.162 5.965 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.543 0.146 7.222 1.00 0.00 H new ATOM 184 N ALA A 16 -0.488 2.526 5.763 1.00 0.00 N ATOM 185 CA ALA A 16 -1.459 3.372 5.079 1.00 0.00 C ATOM 186 C ALA A 16 -1.642 4.698 5.808 1.00 0.00 C ATOM 187 O ALA A 16 -1.294 5.758 5.285 1.00 0.00 O ATOM 188 CB ALA A 16 -2.791 2.649 4.952 1.00 0.00 C ATOM 0 H ALA A 16 -0.802 1.569 5.925 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.078 3.586 4.081 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.507 3.292 4.440 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.654 1.731 4.380 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.169 2.405 5.945 1.00 0.00 H new ATOM 194 N CYS A 17 -2.189 4.633 7.017 1.00 0.00 N ATOM 195 CA CYS A 17 -2.420 5.829 7.817 1.00 0.00 C ATOM 196 C CYS A 17 -1.232 6.783 7.725 1.00 0.00 C ATOM 197 O CYS A 17 -1.369 7.923 7.279 1.00 0.00 O ATOM 198 CB CYS A 17 -2.673 5.451 9.278 1.00 0.00 C ATOM 199 SG CYS A 17 -4.346 4.847 9.603 1.00 0.00 S ATOM 0 H CYS A 17 -2.481 3.764 7.464 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.301 6.335 7.422 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.957 4.684 9.573 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.484 6.322 9.906 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.463 4.551 10.863 1.00 0.00 H new ATOM 205 N LEU A 18 -0.066 6.309 8.151 1.00 0.00 N ATOM 206 CA LEU A 18 1.146 7.119 8.119 1.00 0.00 C ATOM 207 C LEU A 18 1.161 8.029 6.894 1.00 0.00 C ATOM 208 O LEU A 18 1.122 9.253 7.016 1.00 0.00 O ATOM 209 CB LEU A 18 2.384 6.220 8.115 1.00 0.00 C ATOM 210 CG LEU A 18 2.945 5.846 9.488 1.00 0.00 C ATOM 211 CD1 LEU A 18 3.724 4.542 9.408 1.00 0.00 C ATOM 212 CD2 LEU A 18 3.826 6.963 10.026 1.00 0.00 C ATOM 0 H LEU A 18 0.065 5.368 8.522 1.00 0.00 H new ATOM 0 HA LEU A 18 1.160 7.743 9.013 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.140 5.301 7.582 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.169 6.719 7.547 1.00 0.00 H new ATOM 0 HG LEU A 18 2.110 5.706 10.175 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.116 4.291 10.394 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.064 3.744 9.066 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.551 4.655 8.707 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.216 6.680 11.003 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.655 7.135 9.340 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.238 7.876 10.121 1.00 0.00 H new ATOM 224 N PHE A 19 1.217 7.421 5.714 1.00 0.00 N ATOM 225 CA PHE A 19 1.234 8.175 4.465 1.00 0.00 C ATOM 226 C PHE A 19 0.337 9.405 4.560 1.00 0.00 C ATOM 227 O PHE A 19 0.805 10.538 4.449 1.00 0.00 O ATOM 228 CB PHE A 19 0.784 7.289 3.302 1.00 0.00 C ATOM 229 CG PHE A 19 0.602 8.039 2.014 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.630 8.805 1.490 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.599 7.977 1.325 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.466 9.496 0.304 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.770 8.665 0.139 1.00 0.00 C ATOM 234 CZ PHE A 19 0.263 9.427 -0.371 1.00 0.00 C ATOM 0 H PHE A 19 1.251 6.408 5.596 1.00 0.00 H new ATOM 0 HA PHE A 19 2.257 8.506 4.284 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.519 6.498 3.152 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.156 6.804 3.567 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.572 8.863 2.015 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.411 7.384 1.720 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.277 10.088 -0.094 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.710 8.607 -0.389 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.130 9.968 -1.296 1.00 0.00 H new ATOM 244 N GLU A 20 -0.956 9.172 4.766 1.00 0.00 N ATOM 245 CA GLU A 20 -1.920 10.261 4.874 1.00 0.00 C ATOM 246 C GLU A 20 -1.385 11.375 5.769 1.00 0.00 C ATOM 247 O GLU A 20 -1.563 12.557 5.478 1.00 0.00 O ATOM 248 CB GLU A 20 -3.250 9.742 5.427 1.00 0.00 C ATOM 249 CG GLU A 20 -4.146 9.118 4.370 1.00 0.00 C ATOM 250 CD GLU A 20 -3.408 8.128 3.491 1.00 0.00 C ATOM 251 OE1 GLU A 20 -2.834 7.162 4.037 1.00 0.00 O ATOM 252 OE2 GLU A 20 -3.405 8.317 2.257 1.00 0.00 O ATOM 0 H GLU A 20 -1.359 8.240 4.861 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.083 10.667 3.876 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.048 9.003 6.202 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.782 10.566 5.903 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.980 8.614 4.858 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.570 9.906 3.747 1.00 0.00 H new ATOM 259 N GLU A 21 -0.730 10.987 6.858 1.00 0.00 N ATOM 260 CA GLU A 21 -0.170 11.953 7.796 1.00 0.00 C ATOM 261 C GLU A 21 1.074 12.619 7.214 1.00 0.00 C ATOM 262 O GLU A 21 1.257 13.830 7.336 1.00 0.00 O ATOM 263 CB GLU A 21 0.177 11.269 9.121 1.00 0.00 C ATOM 264 CG GLU A 21 -0.691 10.061 9.427 1.00 0.00 C ATOM 265 CD GLU A 21 -2.170 10.345 9.253 1.00 0.00 C ATOM 266 OE1 GLU A 21 -2.671 10.204 8.118 1.00 0.00 O ATOM 267 OE2 GLU A 21 -2.825 10.710 10.251 1.00 0.00 O ATOM 0 H GLU A 21 -0.574 10.012 7.113 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.921 12.722 7.978 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.222 10.959 9.097 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.077 11.992 9.931 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.404 9.237 8.773 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.506 9.735 10.451 1.00 0.00 H new ATOM 274 N ALA A 22 1.926 11.818 6.581 1.00 0.00 N ATOM 275 CA ALA A 22 3.151 12.329 5.979 1.00 0.00 C ATOM 276 C ALA A 22 2.858 13.503 5.051 1.00 0.00 C ATOM 277 O ALA A 22 3.589 14.494 5.038 1.00 0.00 O ATOM 278 CB ALA A 22 3.868 11.221 5.223 1.00 0.00 C ATOM 0 H ALA A 22 1.790 10.813 6.472 1.00 0.00 H new ATOM 0 HA ALA A 22 3.799 12.686 6.779 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.781 11.616 4.778 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.119 10.414 5.912 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.218 10.837 4.437 1.00 0.00 H new ATOM 284 N LEU A 23 1.786 13.386 4.277 1.00 0.00 N ATOM 285 CA LEU A 23 1.397 14.438 3.344 1.00 0.00 C ATOM 286 C LEU A 23 0.918 15.678 4.091 1.00 0.00 C ATOM 287 O LEU A 23 1.493 16.756 3.955 1.00 0.00 O ATOM 288 CB LEU A 23 0.296 13.935 2.408 1.00 0.00 C ATOM 289 CG LEU A 23 0.265 14.560 1.012 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.458 14.095 0.192 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.037 14.218 0.304 1.00 0.00 C ATOM 0 H LEU A 23 1.170 12.573 4.276 1.00 0.00 H new ATOM 0 HA LEU A 23 2.272 14.708 2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.404 12.856 2.299 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.668 14.112 2.885 1.00 0.00 H new ATOM 0 HG LEU A 23 0.324 15.643 1.118 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.419 14.550 -0.798 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.380 14.391 0.691 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.431 13.010 0.094 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.042 14.671 -0.688 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.126 13.136 0.209 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.877 14.602 0.882 1.00 0.00 H new ATOM 303 N GLU A 24 -0.139 15.514 4.882 1.00 0.00 N ATOM 304 CA GLU A 24 -0.694 16.621 5.652 1.00 0.00 C ATOM 305 C GLU A 24 0.394 17.321 6.461 1.00 0.00 C ATOM 306 O GLU A 24 0.383 18.542 6.614 1.00 0.00 O ATOM 307 CB GLU A 24 -1.797 16.119 6.586 1.00 0.00 C ATOM 308 CG GLU A 24 -1.279 15.615 7.923 1.00 0.00 C ATOM 309 CD GLU A 24 -2.395 15.322 8.908 1.00 0.00 C ATOM 310 OE1 GLU A 24 -3.273 14.497 8.580 1.00 0.00 O ATOM 311 OE2 GLU A 24 -2.390 15.919 10.004 1.00 0.00 O ATOM 0 H GLU A 24 -0.627 14.627 5.006 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.120 17.339 4.952 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.508 16.926 6.762 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.343 15.316 6.091 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.693 14.710 7.764 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.607 16.358 8.352 1.00 0.00 H new ATOM 318 N LYS A 25 1.334 16.537 6.979 1.00 0.00 N ATOM 319 CA LYS A 25 2.431 17.079 7.773 1.00 0.00 C ATOM 320 C LYS A 25 3.477 17.735 6.879 1.00 0.00 C ATOM 321 O LYS A 25 3.707 18.943 6.959 1.00 0.00 O ATOM 322 CB LYS A 25 3.079 15.971 8.607 1.00 0.00 C ATOM 323 CG LYS A 25 3.806 16.484 9.838 1.00 0.00 C ATOM 324 CD LYS A 25 4.978 15.589 10.207 1.00 0.00 C ATOM 325 CE LYS A 25 6.019 16.342 11.020 1.00 0.00 C ATOM 326 NZ LYS A 25 5.678 16.367 12.470 1.00 0.00 N ATOM 0 H LYS A 25 1.358 15.524 6.863 1.00 0.00 H new ATOM 0 HA LYS A 25 2.023 17.837 8.441 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.310 15.264 8.918 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.783 15.422 7.982 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.164 17.497 9.654 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.111 16.539 10.676 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.618 14.733 10.778 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.437 15.196 9.300 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.994 15.874 10.884 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.101 17.363 10.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.412 16.889 12.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.759 16.836 12.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.625 15.393 12.831 1.00 0.00 H new ATOM 340 N TYR A 26 4.107 16.935 6.026 1.00 0.00 N ATOM 341 CA TYR A 26 5.129 17.438 5.117 1.00 0.00 C ATOM 342 C TYR A 26 4.498 18.022 3.856 1.00 0.00 C ATOM 343 O TYR A 26 4.636 19.210 3.572 1.00 0.00 O ATOM 344 CB TYR A 26 6.104 16.321 4.743 1.00 0.00 C ATOM 345 CG TYR A 26 7.245 16.159 5.722 1.00 0.00 C ATOM 346 CD1 TYR A 26 7.942 17.264 6.195 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.626 14.901 6.174 1.00 0.00 C ATOM 348 CE1 TYR A 26 8.986 17.120 7.089 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.666 14.749 7.068 1.00 0.00 C ATOM 350 CZ TYR A 26 9.344 15.861 7.523 1.00 0.00 C ATOM 351 OH TYR A 26 10.382 15.714 8.414 1.00 0.00 O ATOM 0 H TYR A 26 3.927 15.934 5.945 1.00 0.00 H new ATOM 0 HA TYR A 26 5.675 18.231 5.628 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.557 15.380 4.677 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.512 16.523 3.753 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.663 18.252 5.858 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.099 14.028 5.819 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.519 17.989 7.446 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.948 13.764 7.410 1.00 0.00 H new ATOM 0 HH TYR A 26 11.215 15.559 7.923 1.00 0.00 H new ATOM 361 N GLY A 27 3.803 17.174 3.104 1.00 0.00 N ATOM 362 CA GLY A 27 3.160 17.623 1.882 1.00 0.00 C ATOM 363 C GLY A 27 3.684 16.905 0.654 1.00 0.00 C ATOM 364 O GLY A 27 3.974 15.709 0.701 1.00 0.00 O ATOM 0 H GLY A 27 3.674 16.185 3.319 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.085 17.464 1.961 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.316 18.696 1.766 1.00 0.00 H new ATOM 368 N LYS A 28 3.803 17.635 -0.449 1.00 0.00 N ATOM 369 CA LYS A 28 4.295 17.062 -1.697 1.00 0.00 C ATOM 370 C LYS A 28 5.808 16.870 -1.649 1.00 0.00 C ATOM 371 O LYS A 28 6.521 17.258 -2.573 1.00 0.00 O ATOM 372 CB LYS A 28 3.921 17.961 -2.877 1.00 0.00 C ATOM 373 CG LYS A 28 2.423 18.109 -3.079 1.00 0.00 C ATOM 374 CD LYS A 28 1.881 17.053 -4.027 1.00 0.00 C ATOM 375 CE LYS A 28 1.389 15.827 -3.273 1.00 0.00 C ATOM 376 NZ LYS A 28 1.551 14.582 -4.074 1.00 0.00 N ATOM 0 H LYS A 28 3.565 18.625 -0.505 1.00 0.00 H new ATOM 0 HA LYS A 28 3.827 16.086 -1.829 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.358 18.948 -2.723 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.363 17.555 -3.787 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.916 18.031 -2.117 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.205 19.101 -3.475 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.064 17.473 -4.613 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.660 16.760 -4.731 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.939 15.731 -2.337 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.339 15.958 -3.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.769 13.929 -3.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.542 14.817 -5.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.455 14.129 -3.832 1.00 0.00 H new ATOM 390 N ASP A 29 6.289 16.268 -0.566 1.00 0.00 N ATOM 391 CA ASP A 29 7.716 16.023 -0.399 1.00 0.00 C ATOM 392 C ASP A 29 7.976 14.571 -0.009 1.00 0.00 C ATOM 393 O ASP A 29 8.260 14.270 1.150 1.00 0.00 O ATOM 394 CB ASP A 29 8.296 16.960 0.662 1.00 0.00 C ATOM 395 CG ASP A 29 8.716 18.298 0.084 1.00 0.00 C ATOM 396 OD1 ASP A 29 7.961 18.851 -0.743 1.00 0.00 O ATOM 397 OD2 ASP A 29 9.799 18.792 0.461 1.00 0.00 O ATOM 0 H ASP A 29 5.711 15.941 0.208 1.00 0.00 H new ATOM 0 HA ASP A 29 8.207 16.218 -1.352 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.555 17.122 1.444 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.157 16.484 1.132 1.00 0.00 H new ATOM 402 N PHE A 30 7.876 13.675 -0.985 1.00 0.00 N ATOM 403 CA PHE A 30 8.099 12.253 -0.744 1.00 0.00 C ATOM 404 C PHE A 30 9.498 12.008 -0.186 1.00 0.00 C ATOM 405 O PHE A 30 9.760 10.977 0.431 1.00 0.00 O ATOM 406 CB PHE A 30 7.906 11.459 -2.037 1.00 0.00 C ATOM 407 CG PHE A 30 6.701 11.884 -2.828 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.482 12.085 -2.203 1.00 0.00 C ATOM 409 CD2 PHE A 30 6.790 12.082 -4.196 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.372 12.475 -2.928 1.00 0.00 C ATOM 411 CE2 PHE A 30 5.684 12.473 -4.927 1.00 0.00 C ATOM 412 CZ PHE A 30 4.473 12.670 -4.292 1.00 0.00 C ATOM 0 H PHE A 30 7.642 13.908 -1.950 1.00 0.00 H new ATOM 0 HA PHE A 30 7.370 11.916 -0.007 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.795 11.569 -2.658 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.816 10.400 -1.794 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.398 11.935 -1.137 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.734 11.929 -4.697 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.426 12.627 -2.429 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.766 12.624 -5.993 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.607 12.976 -4.861 1.00 0.00 H new ATOM 422 N ASN A 31 10.393 12.965 -0.411 1.00 0.00 N ATOM 423 CA ASN A 31 11.766 12.853 0.068 1.00 0.00 C ATOM 424 C ASN A 31 11.821 12.944 1.590 1.00 0.00 C ATOM 425 O ASN A 31 12.257 12.009 2.262 1.00 0.00 O ATOM 426 CB ASN A 31 12.635 13.952 -0.552 1.00 0.00 C ATOM 427 CG ASN A 31 11.937 15.297 -0.572 1.00 0.00 C ATOM 428 OD1 ASN A 31 11.857 15.984 0.447 1.00 0.00 O ATOM 429 ND2 ASN A 31 11.427 15.681 -1.737 1.00 0.00 N ATOM 0 H ASN A 31 10.192 13.825 -0.921 1.00 0.00 H new ATOM 0 HA ASN A 31 12.152 11.879 -0.234 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.565 14.037 0.010 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.902 13.669 -1.570 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.946 16.577 -1.813 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.517 15.080 -2.556 1.00 0.00 H new ATOM 436 N ASP A 32 11.377 14.075 2.126 1.00 0.00 N ATOM 437 CA ASP A 32 11.374 14.287 3.569 1.00 0.00 C ATOM 438 C ASP A 32 10.672 13.138 4.286 1.00 0.00 C ATOM 439 O ASP A 32 11.093 12.716 5.364 1.00 0.00 O ATOM 440 CB ASP A 32 10.689 15.612 3.910 1.00 0.00 C ATOM 441 CG ASP A 32 11.209 16.218 5.198 1.00 0.00 C ATOM 442 OD1 ASP A 32 11.544 15.449 6.123 1.00 0.00 O ATOM 443 OD2 ASP A 32 11.280 17.462 5.282 1.00 0.00 O ATOM 0 H ASP A 32 11.015 14.859 1.584 1.00 0.00 H new ATOM 0 HA ASP A 32 12.409 14.324 3.908 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.841 16.317 3.093 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.614 15.451 3.996 1.00 0.00 H new ATOM 448 N ILE A 33 9.601 12.636 3.680 1.00 0.00 N ATOM 449 CA ILE A 33 8.842 11.535 4.261 1.00 0.00 C ATOM 450 C ILE A 33 9.649 10.242 4.246 1.00 0.00 C ATOM 451 O ILE A 33 10.060 9.742 5.293 1.00 0.00 O ATOM 452 CB ILE A 33 7.516 11.309 3.511 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.642 12.562 3.586 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.780 10.109 4.087 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.661 12.685 2.439 1.00 0.00 C ATOM 0 H ILE A 33 9.240 12.974 2.788 1.00 0.00 H new ATOM 0 HA ILE A 33 8.624 11.811 5.293 1.00 0.00 H new ATOM 0 HB ILE A 33 7.739 11.106 2.463 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.090 12.555 4.526 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.284 13.443 3.600 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.845 9.962 3.547 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.401 9.219 3.987 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.566 10.285 5.141 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.075 13.596 2.558 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.207 12.725 1.496 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.994 11.823 2.436 1.00 0.00 H new ATOM 467 N ARG A 34 9.874 9.705 3.051 1.00 0.00 N ATOM 468 CA ARG A 34 10.633 8.470 2.899 1.00 0.00 C ATOM 469 C ARG A 34 11.919 8.517 3.718 1.00 0.00 C ATOM 470 O ARG A 34 12.498 7.481 4.041 1.00 0.00 O ATOM 471 CB ARG A 34 10.964 8.228 1.425 1.00 0.00 C ATOM 472 CG ARG A 34 11.922 7.070 1.198 1.00 0.00 C ATOM 473 CD ARG A 34 12.460 7.062 -0.225 1.00 0.00 C ATOM 474 NE ARG A 34 12.886 5.729 -0.641 1.00 0.00 N ATOM 475 CZ ARG A 34 13.746 5.507 -1.629 1.00 0.00 C ATOM 476 NH1 ARG A 34 14.269 6.526 -2.298 1.00 0.00 N ATOM 477 NH2 ARG A 34 14.087 4.265 -1.949 1.00 0.00 N ATOM 0 H ARG A 34 9.541 10.106 2.174 1.00 0.00 H new ATOM 0 HA ARG A 34 10.018 7.648 3.267 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.039 8.036 0.881 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.398 9.135 1.005 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.752 7.140 1.901 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.411 6.129 1.400 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.690 7.425 -0.906 1.00 0.00 H new ATOM 0 HD3 ARG A 34 13.301 7.751 -0.298 1.00 0.00 H new ATOM 0 HE ARG A 34 12.502 4.924 -0.146 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.011 7.482 -2.054 1.00 0.00 H new ATOM 0 HH12 ARG A 34 14.929 6.353 -3.056 1.00 0.00 H new ATOM 0 HH21 ARG A 34 13.689 3.479 -1.436 1.00 0.00 H new ATOM 0 HH22 ARG A 34 14.747 4.097 -2.708 1.00 0.00 H new ATOM 491 N GLN A 35 12.359 9.726 4.052 1.00 0.00 N ATOM 492 CA GLN A 35 13.576 9.908 4.832 1.00 0.00 C ATOM 493 C GLN A 35 13.383 9.416 6.263 1.00 0.00 C ATOM 494 O GLN A 35 14.033 8.463 6.695 1.00 0.00 O ATOM 495 CB GLN A 35 13.988 11.382 4.838 1.00 0.00 C ATOM 496 CG GLN A 35 15.185 11.675 5.730 1.00 0.00 C ATOM 497 CD GLN A 35 14.791 11.923 7.173 1.00 0.00 C ATOM 498 OE1 GLN A 35 15.273 11.251 8.085 1.00 0.00 O ATOM 499 NE2 GLN A 35 13.909 12.893 7.388 1.00 0.00 N ATOM 0 H GLN A 35 11.890 10.594 3.794 1.00 0.00 H new ATOM 0 HA GLN A 35 14.367 9.319 4.368 1.00 0.00 H new ATOM 0 HB2 GLN A 35 14.221 11.690 3.819 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.143 11.986 5.168 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.880 10.836 5.686 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.714 12.548 5.347 1.00 0.00 H new ATOM 0 HE21 GLN A 35 13.535 13.425 6.603 1.00 0.00 H new ATOM 0 HE22 GLN A 35 13.606 13.105 8.339 1.00 0.00 H new ATOM 508 N ASP A 36 12.489 10.071 6.994 1.00 0.00 N ATOM 509 CA ASP A 36 12.210 9.699 8.375 1.00 0.00 C ATOM 510 C ASP A 36 10.937 8.865 8.468 1.00 0.00 C ATOM 511 O ASP A 36 10.969 7.706 8.883 1.00 0.00 O ATOM 512 CB ASP A 36 12.079 10.950 9.247 1.00 0.00 C ATOM 513 CG ASP A 36 13.402 11.374 9.853 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.237 10.489 10.135 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.604 12.591 10.044 1.00 0.00 O ATOM 0 H ASP A 36 11.945 10.863 6.653 1.00 0.00 H new ATOM 0 HA ASP A 36 13.044 9.098 8.738 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.679 11.767 8.647 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.361 10.760 10.045 1.00 0.00 H new ATOM 520 N PHE A 37 9.814 9.462 8.079 1.00 0.00 N ATOM 521 CA PHE A 37 8.530 8.775 8.120 1.00 0.00 C ATOM 522 C PHE A 37 8.692 7.297 7.778 1.00 0.00 C ATOM 523 O PHE A 37 8.408 6.423 8.600 1.00 0.00 O ATOM 524 CB PHE A 37 7.546 9.429 7.147 1.00 0.00 C ATOM 525 CG PHE A 37 6.736 10.534 7.765 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.324 11.746 8.084 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.387 10.358 8.027 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.582 12.764 8.652 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.639 11.372 8.594 1.00 0.00 C ATOM 530 CZ PHE A 37 5.238 12.577 8.910 1.00 0.00 C ATOM 0 H PHE A 37 9.769 10.420 7.732 1.00 0.00 H new ATOM 0 HA PHE A 37 8.137 8.855 9.133 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.099 9.827 6.296 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.870 8.667 6.759 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.375 11.898 7.887 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.915 9.417 7.785 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.053 13.705 8.894 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.587 11.223 8.790 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.657 13.370 9.357 1.00 0.00 H new ATOM 540 N LEU A 38 9.148 7.024 6.562 1.00 0.00 N ATOM 541 CA LEU A 38 9.348 5.651 6.110 1.00 0.00 C ATOM 542 C LEU A 38 10.689 5.502 5.398 1.00 0.00 C ATOM 543 O LEU A 38 10.812 5.735 4.196 1.00 0.00 O ATOM 544 CB LEU A 38 8.213 5.230 5.175 1.00 0.00 C ATOM 545 CG LEU A 38 6.796 5.544 5.657 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.848 5.672 4.475 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.310 4.470 6.619 1.00 0.00 C ATOM 0 H LEU A 38 9.387 7.735 5.870 1.00 0.00 H new ATOM 0 HA LEU A 38 9.348 5.003 6.986 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.364 5.716 4.211 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.288 4.156 5.005 1.00 0.00 H new ATOM 0 HG LEU A 38 6.815 6.496 6.187 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.844 5.895 4.836 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.186 6.477 3.823 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.833 4.735 3.918 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.300 4.710 6.952 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.306 3.504 6.114 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.975 4.426 7.481 1.00 0.00 H new ATOM 559 N PRO A 39 11.721 5.101 6.158 1.00 0.00 N ATOM 560 CA PRO A 39 13.071 4.909 5.620 1.00 0.00 C ATOM 561 C PRO A 39 13.160 3.703 4.691 1.00 0.00 C ATOM 562 O PRO A 39 13.870 3.732 3.686 1.00 0.00 O ATOM 563 CB PRO A 39 13.922 4.683 6.872 1.00 0.00 C ATOM 564 CG PRO A 39 12.970 4.149 7.886 1.00 0.00 C ATOM 565 CD PRO A 39 11.647 4.804 7.597 1.00 0.00 C ATOM 0 HA PRO A 39 13.393 5.757 5.015 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.731 3.978 6.679 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.382 5.611 7.211 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.892 3.064 7.815 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.307 4.379 8.897 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.812 4.143 7.828 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.509 5.710 8.188 1.00 0.00 H new ATOM 573 N TRP A 40 12.433 2.645 5.032 1.00 0.00 N ATOM 574 CA TRP A 40 12.429 1.428 4.228 1.00 0.00 C ATOM 575 C TRP A 40 11.662 1.638 2.928 1.00 0.00 C ATOM 576 O TRP A 40 12.116 1.240 1.855 1.00 0.00 O ATOM 577 CB TRP A 40 11.814 0.272 5.018 1.00 0.00 C ATOM 578 CG TRP A 40 10.419 0.550 5.488 1.00 0.00 C ATOM 579 CD1 TRP A 40 9.264 0.361 4.784 1.00 0.00 C ATOM 580 CD2 TRP A 40 10.033 1.069 6.765 1.00 0.00 C ATOM 581 NE1 TRP A 40 8.183 0.731 5.547 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.627 1.168 6.767 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.736 1.457 7.908 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.916 1.640 7.866 1.00 0.00 C ATOM 585 CZ3 TRP A 40 10.028 1.925 8.998 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.631 2.014 8.972 1.00 0.00 C ATOM 0 H TRP A 40 11.839 2.605 5.860 1.00 0.00 H new ATOM 0 HA TRP A 40 13.462 1.181 3.982 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.808 -0.622 4.395 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.444 0.055 5.881 1.00 0.00 H new ATOM 0 HD1 TRP A 40 9.209 -0.023 3.776 1.00 0.00 H new ATOM 0 HE1 TRP A 40 7.207 0.687 5.253 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.814 1.392 7.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.838 1.709 7.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.562 2.228 9.887 1.00 0.00 H new ATOM 0 HH2 TRP A 40 8.107 2.385 9.841 1.00 0.00 H new ATOM 597 N LYS A 41 10.495 2.266 3.029 1.00 0.00 N ATOM 598 CA LYS A 41 9.663 2.531 1.862 1.00 0.00 C ATOM 599 C LYS A 41 10.466 3.228 0.768 1.00 0.00 C ATOM 600 O LYS A 41 11.429 3.941 1.051 1.00 0.00 O ATOM 601 CB LYS A 41 8.459 3.391 2.251 1.00 0.00 C ATOM 602 CG LYS A 41 7.371 2.621 2.981 1.00 0.00 C ATOM 603 CD LYS A 41 6.514 1.819 2.015 1.00 0.00 C ATOM 604 CE LYS A 41 5.533 0.921 2.755 1.00 0.00 C ATOM 605 NZ LYS A 41 4.748 0.070 1.820 1.00 0.00 N ATOM 0 H LYS A 41 10.104 2.601 3.909 1.00 0.00 H new ATOM 0 HA LYS A 41 9.309 1.575 1.476 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.798 4.211 2.883 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.035 3.837 1.351 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.825 1.950 3.710 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.742 3.316 3.537 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.966 2.499 1.362 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.155 1.211 1.376 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.078 0.286 3.454 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.853 1.535 3.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.068 -0.502 2.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.235 0.675 1.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.392 -0.558 1.299 1.00 0.00 H new ATOM 619 N SER A 42 10.064 3.020 -0.481 1.00 0.00 N ATOM 620 CA SER A 42 10.747 3.626 -1.617 1.00 0.00 C ATOM 621 C SER A 42 10.223 5.035 -1.878 1.00 0.00 C ATOM 622 O SER A 42 9.314 5.507 -1.194 1.00 0.00 O ATOM 623 CB SER A 42 10.569 2.763 -2.868 1.00 0.00 C ATOM 624 OG SER A 42 11.436 1.642 -2.842 1.00 0.00 O ATOM 0 H SER A 42 9.267 2.435 -0.732 1.00 0.00 H new ATOM 0 HA SER A 42 11.808 3.690 -1.378 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.535 2.425 -2.937 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.769 3.361 -3.757 1.00 0.00 H new ATOM 0 HG SER A 42 11.302 1.106 -3.651 1.00 0.00 H new ATOM 630 N LEU A 43 10.802 5.701 -2.871 1.00 0.00 N ATOM 631 CA LEU A 43 10.395 7.056 -3.224 1.00 0.00 C ATOM 632 C LEU A 43 9.055 7.049 -3.953 1.00 0.00 C ATOM 633 O LEU A 43 8.096 7.691 -3.520 1.00 0.00 O ATOM 634 CB LEU A 43 11.460 7.719 -4.098 1.00 0.00 C ATOM 635 CG LEU A 43 11.362 9.238 -4.239 1.00 0.00 C ATOM 636 CD1 LEU A 43 10.059 9.628 -4.920 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.475 9.908 -2.878 1.00 0.00 C ATOM 0 H LEU A 43 11.555 5.324 -3.446 1.00 0.00 H new ATOM 0 HA LEU A 43 10.284 7.627 -2.302 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.440 7.475 -3.689 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.411 7.278 -5.094 1.00 0.00 H new ATOM 0 HG LEU A 43 12.190 9.580 -4.860 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.007 10.713 -5.012 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.018 9.178 -5.912 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.217 9.273 -4.325 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.403 10.989 -2.998 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.668 9.560 -2.233 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.435 9.656 -2.427 1.00 0.00 H new ATOM 649 N THR A 44 8.993 6.317 -5.061 1.00 0.00 N ATOM 650 CA THR A 44 7.771 6.225 -5.850 1.00 0.00 C ATOM 651 C THR A 44 6.716 5.391 -5.132 1.00 0.00 C ATOM 652 O THR A 44 5.556 5.793 -5.029 1.00 0.00 O ATOM 653 CB THR A 44 8.041 5.609 -7.235 1.00 0.00 C ATOM 654 OG1 THR A 44 9.319 6.036 -7.720 1.00 0.00 O ATOM 655 CG2 THR A 44 6.957 6.008 -8.225 1.00 0.00 C ATOM 0 H THR A 44 9.776 5.779 -5.432 1.00 0.00 H new ATOM 0 HA THR A 44 7.401 7.242 -5.980 1.00 0.00 H new ATOM 0 HB THR A 44 8.036 4.524 -7.133 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.484 5.639 -8.600 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.169 5.561 -9.196 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.990 5.656 -7.867 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.935 7.093 -8.322 1.00 0.00 H new ATOM 663 N SER A 45 7.124 4.227 -4.637 1.00 0.00 N ATOM 664 CA SER A 45 6.211 3.334 -3.931 1.00 0.00 C ATOM 665 C SER A 45 5.233 4.127 -3.071 1.00 0.00 C ATOM 666 O SER A 45 4.018 3.956 -3.175 1.00 0.00 O ATOM 667 CB SER A 45 6.997 2.353 -3.059 1.00 0.00 C ATOM 668 OG SER A 45 7.747 1.452 -3.855 1.00 0.00 O ATOM 0 H SER A 45 8.080 3.880 -4.711 1.00 0.00 H new ATOM 0 HA SER A 45 5.642 2.774 -4.673 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.667 2.904 -2.399 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.310 1.796 -2.423 1.00 0.00 H new ATOM 0 HG SER A 45 8.113 0.741 -3.288 1.00 0.00 H new ATOM 674 N ILE A 46 5.772 4.994 -2.220 1.00 0.00 N ATOM 675 CA ILE A 46 4.947 5.815 -1.342 1.00 0.00 C ATOM 676 C ILE A 46 3.952 6.650 -2.141 1.00 0.00 C ATOM 677 O ILE A 46 2.828 6.887 -1.698 1.00 0.00 O ATOM 678 CB ILE A 46 5.809 6.753 -0.476 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.621 5.945 0.539 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.930 7.773 0.234 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.831 6.682 1.069 1.00 0.00 C ATOM 0 H ILE A 46 6.776 5.146 -2.120 1.00 0.00 H new ATOM 0 HA ILE A 46 4.402 5.131 -0.692 1.00 0.00 H new ATOM 0 HB ILE A 46 6.503 7.287 -1.125 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.976 5.674 1.375 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.947 5.015 0.073 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.553 8.429 0.842 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.391 8.366 -0.505 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.216 7.255 0.874 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.358 6.049 1.783 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.497 6.930 0.242 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.511 7.599 1.564 1.00 0.00 H new ATOM 693 N ILE A 47 4.374 7.091 -3.321 1.00 0.00 N ATOM 694 CA ILE A 47 3.520 7.897 -4.185 1.00 0.00 C ATOM 695 C ILE A 47 2.335 7.085 -4.697 1.00 0.00 C ATOM 696 O ILE A 47 1.187 7.514 -4.597 1.00 0.00 O ATOM 697 CB ILE A 47 4.303 8.457 -5.387 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.432 9.372 -4.906 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.368 9.208 -6.324 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.392 9.773 -6.003 1.00 0.00 C ATOM 0 H ILE A 47 5.302 6.904 -3.701 1.00 0.00 H new ATOM 0 HA ILE A 47 3.155 8.728 -3.582 1.00 0.00 H new ATOM 0 HB ILE A 47 4.744 7.624 -5.935 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.999 10.271 -4.467 1.00 0.00 H new ATOM 0 HG13 ILE A 47 5.987 8.867 -4.115 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.936 9.598 -7.169 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.596 8.530 -6.688 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.902 10.034 -5.787 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.166 10.421 -5.591 1.00 0.00 H new ATOM 0 HD12 ILE A 47 6.853 8.881 -6.427 1.00 0.00 H new ATOM 0 HD13 ILE A 47 5.850 10.307 -6.784 1.00 0.00 H new ATOM 712 N GLU A 48 2.624 5.909 -5.246 1.00 0.00 N ATOM 713 CA GLU A 48 1.581 5.036 -5.773 1.00 0.00 C ATOM 714 C GLU A 48 0.305 5.150 -4.944 1.00 0.00 C ATOM 715 O GLU A 48 -0.790 5.296 -5.487 1.00 0.00 O ATOM 716 CB GLU A 48 2.062 3.584 -5.792 1.00 0.00 C ATOM 717 CG GLU A 48 2.843 3.218 -7.043 1.00 0.00 C ATOM 718 CD GLU A 48 3.209 1.747 -7.093 1.00 0.00 C ATOM 719 OE1 GLU A 48 2.379 0.944 -7.565 1.00 0.00 O ATOM 720 OE2 GLU A 48 4.327 1.400 -6.657 1.00 0.00 O ATOM 0 H GLU A 48 3.570 5.539 -5.337 1.00 0.00 H new ATOM 0 HA GLU A 48 1.360 5.351 -6.793 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.688 3.406 -4.918 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.199 2.923 -5.706 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.252 3.472 -7.923 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.753 3.817 -7.087 1.00 0.00 H new ATOM 727 N TYR A 49 0.455 5.083 -3.626 1.00 0.00 N ATOM 728 CA TYR A 49 -0.685 5.175 -2.722 1.00 0.00 C ATOM 729 C TYR A 49 -1.476 6.455 -2.971 1.00 0.00 C ATOM 730 O TYR A 49 -2.706 6.437 -3.030 1.00 0.00 O ATOM 731 CB TYR A 49 -0.213 5.129 -1.267 1.00 0.00 C ATOM 732 CG TYR A 49 -1.287 4.696 -0.295 1.00 0.00 C ATOM 733 CD1 TYR A 49 -2.440 5.452 -0.122 1.00 0.00 C ATOM 734 CD2 TYR A 49 -1.149 3.532 0.450 1.00 0.00 C ATOM 735 CE1 TYR A 49 -3.424 5.060 0.765 1.00 0.00 C ATOM 736 CE2 TYR A 49 -2.128 3.132 1.338 1.00 0.00 C ATOM 737 CZ TYR A 49 -3.264 3.899 1.492 1.00 0.00 C ATOM 738 OH TYR A 49 -4.241 3.505 2.377 1.00 0.00 O ATOM 0 H TYR A 49 1.355 4.965 -3.160 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.338 4.323 -2.913 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.632 4.445 -1.190 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.148 6.116 -0.980 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -2.569 6.361 -0.690 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.261 2.929 0.333 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -4.314 5.660 0.888 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.005 2.223 1.909 1.00 0.00 H new ATOM 0 HH TYR A 49 -4.248 2.527 2.443 1.00 0.00 H new ATOM 748 N TYR A 50 -0.762 7.565 -3.120 1.00 0.00 N ATOM 749 CA TYR A 50 -1.396 8.856 -3.362 1.00 0.00 C ATOM 750 C TYR A 50 -2.599 8.707 -4.288 1.00 0.00 C ATOM 751 O TYR A 50 -3.692 9.186 -3.984 1.00 0.00 O ATOM 752 CB TYR A 50 -0.390 9.836 -3.969 1.00 0.00 C ATOM 753 CG TYR A 50 -0.982 11.189 -4.292 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.531 11.984 -3.293 1.00 0.00 C ATOM 755 CD2 TYR A 50 -0.994 11.672 -5.595 1.00 0.00 C ATOM 756 CE1 TYR A 50 -2.074 13.222 -3.582 1.00 0.00 C ATOM 757 CE2 TYR A 50 -1.533 12.907 -5.893 1.00 0.00 C ATOM 758 CZ TYR A 50 -2.072 13.679 -4.884 1.00 0.00 C ATOM 759 OH TYR A 50 -2.612 14.910 -5.178 1.00 0.00 O ATOM 0 H TYR A 50 0.257 7.597 -3.077 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.743 9.247 -2.405 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.440 9.968 -3.275 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.023 9.402 -4.880 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.533 11.628 -2.273 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -0.574 11.071 -6.388 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.497 13.827 -2.794 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.533 13.268 -6.911 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.530 15.082 -6.139 1.00 0.00 H new