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 68:sc= 0.513 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot -91:sc= 0.0118 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.0187 X(o=-0.019,f=-0.35) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -173:sc= 0.0886 (180deg=0.0549) 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 130:sc= -0.462 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 0.501 -2.056 4.866 1.00 0.00 N ATOM 138 CA SER A 12 -0.318 -2.403 6.022 1.00 0.00 C ATOM 139 C SER A 12 -1.058 -1.178 6.551 1.00 0.00 C ATOM 140 O SER A 12 -0.814 -0.054 6.114 1.00 0.00 O ATOM 141 CB SER A 12 0.553 -3.004 7.127 1.00 0.00 C ATOM 142 OG SER A 12 0.846 -4.365 6.862 1.00 0.00 O ATOM 0 HA SER A 12 -1.055 -3.142 5.707 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.481 -2.439 7.211 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.040 -2.919 8.085 1.00 0.00 H new ATOM 0 HG SER A 12 1.405 -4.725 7.582 1.00 0.00 H new ATOM 148 N ALA A 13 -1.964 -1.406 7.497 1.00 0.00 N ATOM 149 CA ALA A 13 -2.739 -0.322 8.088 1.00 0.00 C ATOM 150 C ALA A 13 -1.828 0.782 8.611 1.00 0.00 C ATOM 151 O ALA A 13 -1.983 1.949 8.253 1.00 0.00 O ATOM 152 CB ALA A 13 -3.622 -0.854 9.206 1.00 0.00 C ATOM 0 H ALA A 13 -2.179 -2.331 7.870 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.373 0.104 7.311 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.195 -0.034 9.638 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.305 -1.602 8.805 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.999 -1.308 9.977 1.00 0.00 H new ATOM 158 N SER A 14 -0.878 0.407 9.461 1.00 0.00 N ATOM 159 CA SER A 14 0.056 1.367 10.038 1.00 0.00 C ATOM 160 C SER A 14 0.646 2.267 8.957 1.00 0.00 C ATOM 161 O SER A 14 0.428 3.479 8.957 1.00 0.00 O ATOM 162 CB SER A 14 1.178 0.637 10.778 1.00 0.00 C ATOM 163 OG SER A 14 0.658 -0.200 11.795 1.00 0.00 O ATOM 0 H SER A 14 -0.734 -0.556 9.766 1.00 0.00 H new ATOM 0 HA SER A 14 -0.491 1.989 10.746 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.756 0.040 10.072 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.862 1.364 11.216 1.00 0.00 H new ATOM 0 HG SER A 14 1.395 -0.656 12.252 1.00 0.00 H new ATOM 169 N GLU A 15 1.393 1.665 8.037 1.00 0.00 N ATOM 170 CA GLU A 15 2.014 2.413 6.950 1.00 0.00 C ATOM 171 C GLU A 15 0.976 3.230 6.188 1.00 0.00 C ATOM 172 O GLU A 15 1.213 4.388 5.842 1.00 0.00 O ATOM 173 CB GLU A 15 2.734 1.460 5.992 1.00 0.00 C ATOM 174 CG GLU A 15 4.030 0.898 6.551 1.00 0.00 C ATOM 175 CD GLU A 15 3.809 -0.325 7.419 1.00 0.00 C ATOM 176 OE1 GLU A 15 3.468 -1.391 6.866 1.00 0.00 O ATOM 177 OE2 GLU A 15 3.978 -0.216 8.652 1.00 0.00 O ATOM 0 H GLU A 15 1.583 0.663 8.023 1.00 0.00 H new ATOM 0 HA GLU A 15 2.742 3.099 7.384 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.067 0.634 5.745 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.948 1.987 5.062 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.695 0.639 5.727 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.533 1.668 7.136 1.00 0.00 H new ATOM 184 N ALA A 16 -0.175 2.619 5.927 1.00 0.00 N ATOM 185 CA ALA A 16 -1.251 3.290 5.208 1.00 0.00 C ATOM 186 C ALA A 16 -1.626 4.604 5.882 1.00 0.00 C ATOM 187 O ALA A 16 -1.669 5.654 5.239 1.00 0.00 O ATOM 188 CB ALA A 16 -2.465 2.379 5.107 1.00 0.00 C ATOM 0 H ALA A 16 -0.386 1.660 6.203 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.897 3.518 4.203 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.261 2.892 4.568 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.193 1.469 4.573 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.812 2.122 6.108 1.00 0.00 H new ATOM 194 N CYS A 17 -1.900 4.541 7.182 1.00 0.00 N ATOM 195 CA CYS A 17 -2.274 5.726 7.943 1.00 0.00 C ATOM 196 C CYS A 17 -1.161 6.769 7.908 1.00 0.00 C ATOM 197 O CYS A 17 -1.388 7.922 7.540 1.00 0.00 O ATOM 198 CB CYS A 17 -2.590 5.349 9.391 1.00 0.00 C ATOM 199 SG CYS A 17 -3.901 4.116 9.563 1.00 0.00 S ATOM 0 H CYS A 17 -1.870 3.681 7.729 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.164 6.156 7.484 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.684 4.968 9.862 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.878 6.249 9.935 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.487 2.975 9.098 1.00 0.00 H new ATOM 205 N LEU A 18 0.041 6.357 8.293 1.00 0.00 N ATOM 206 CA LEU A 18 1.190 7.255 8.307 1.00 0.00 C ATOM 207 C LEU A 18 1.176 8.176 7.091 1.00 0.00 C ATOM 208 O LEU A 18 1.249 9.398 7.224 1.00 0.00 O ATOM 209 CB LEU A 18 2.491 6.451 8.337 1.00 0.00 C ATOM 210 CG LEU A 18 3.028 6.094 9.724 1.00 0.00 C ATOM 211 CD1 LEU A 18 3.830 4.804 9.670 1.00 0.00 C ATOM 212 CD2 LEU A 18 3.878 7.230 10.276 1.00 0.00 C ATOM 0 H LEU A 18 0.246 5.406 8.600 1.00 0.00 H new ATOM 0 HA LEU A 18 1.129 7.869 9.206 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.336 5.527 7.780 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.257 7.018 7.808 1.00 0.00 H new ATOM 0 HG LEU A 18 2.180 5.943 10.393 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.204 4.566 10.666 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.192 3.993 9.319 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.670 4.926 8.987 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.252 6.958 11.263 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.719 7.413 9.607 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.273 8.133 10.353 1.00 0.00 H new ATOM 224 N PHE A 19 1.080 7.582 5.907 1.00 0.00 N ATOM 225 CA PHE A 19 1.055 8.348 4.666 1.00 0.00 C ATOM 226 C PHE A 19 0.090 9.526 4.775 1.00 0.00 C ATOM 227 O PHE A 19 0.484 10.680 4.618 1.00 0.00 O ATOM 228 CB PHE A 19 0.653 7.450 3.495 1.00 0.00 C ATOM 229 CG PHE A 19 0.466 8.197 2.205 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.550 8.746 1.542 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.798 8.349 1.655 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.381 9.432 0.354 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.973 9.035 0.468 1.00 0.00 C ATOM 234 CZ PHE A 19 0.117 9.578 -0.182 1.00 0.00 C ATOM 0 H PHE A 19 1.018 6.572 5.780 1.00 0.00 H new ATOM 0 HA PHE A 19 2.057 8.737 4.487 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.416 6.685 3.355 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.274 6.934 3.745 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.541 8.637 1.958 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.655 7.927 2.160 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.236 9.853 -0.154 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.962 9.146 0.049 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.019 10.116 -1.108 1.00 0.00 H new ATOM 244 N GLU A 20 -1.176 9.223 5.042 1.00 0.00 N ATOM 245 CA GLU A 20 -2.198 10.255 5.169 1.00 0.00 C ATOM 246 C GLU A 20 -1.713 11.393 6.063 1.00 0.00 C ATOM 247 O GLU A 20 -1.908 12.567 5.750 1.00 0.00 O ATOM 248 CB GLU A 20 -3.488 9.660 5.737 1.00 0.00 C ATOM 249 CG GLU A 20 -4.425 9.114 4.673 1.00 0.00 C ATOM 250 CD GLU A 20 -5.848 8.954 5.175 1.00 0.00 C ATOM 251 OE1 GLU A 20 -6.293 9.805 5.975 1.00 0.00 O ATOM 252 OE2 GLU A 20 -6.516 7.981 4.768 1.00 0.00 O ATOM 0 H GLU A 20 -1.519 8.271 5.175 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.399 10.656 4.175 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.234 8.859 6.431 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.010 10.426 6.311 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.420 9.783 3.812 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.054 8.149 4.329 1.00 0.00 H new ATOM 259 N GLU A 21 -1.082 11.035 7.177 1.00 0.00 N ATOM 260 CA GLU A 21 -0.571 12.026 8.117 1.00 0.00 C ATOM 261 C GLU A 21 0.561 12.835 7.492 1.00 0.00 C ATOM 262 O GLU A 21 0.577 14.063 7.569 1.00 0.00 O ATOM 263 CB GLU A 21 -0.080 11.343 9.394 1.00 0.00 C ATOM 264 CG GLU A 21 -0.808 10.048 9.711 1.00 0.00 C ATOM 265 CD GLU A 21 -2.313 10.176 9.576 1.00 0.00 C ATOM 266 OE1 GLU A 21 -2.871 11.175 10.076 1.00 0.00 O ATOM 267 OE2 GLU A 21 -2.932 9.278 8.967 1.00 0.00 O ATOM 0 H GLU A 21 -0.913 10.067 7.450 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.385 12.706 8.367 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.986 11.136 9.298 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.198 12.030 10.232 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.453 9.263 9.043 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.563 9.737 10.727 1.00 0.00 H new ATOM 274 N ALA A 22 1.508 12.137 6.872 1.00 0.00 N ATOM 275 CA ALA A 22 2.643 12.790 6.233 1.00 0.00 C ATOM 276 C ALA A 22 2.189 13.961 5.369 1.00 0.00 C ATOM 277 O ALA A 22 2.580 15.106 5.601 1.00 0.00 O ATOM 278 CB ALA A 22 3.426 11.788 5.397 1.00 0.00 C ATOM 0 H ALA A 22 1.511 11.120 6.799 1.00 0.00 H new ATOM 0 HA ALA A 22 3.293 13.181 7.016 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.271 12.289 4.925 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.792 10.986 6.038 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.777 11.370 4.628 1.00 0.00 H new ATOM 284 N LEU A 23 1.361 13.670 4.372 1.00 0.00 N ATOM 285 CA LEU A 23 0.852 14.699 3.472 1.00 0.00 C ATOM 286 C LEU A 23 0.484 15.962 4.244 1.00 0.00 C ATOM 287 O LEU A 23 0.732 17.076 3.784 1.00 0.00 O ATOM 288 CB LEU A 23 -0.367 14.181 2.709 1.00 0.00 C ATOM 289 CG LEU A 23 -0.580 14.761 1.311 1.00 0.00 C ATOM 290 CD1 LEU A 23 0.583 14.401 0.399 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.893 14.266 0.722 1.00 0.00 C ATOM 0 H LEU A 23 1.027 12.728 4.166 1.00 0.00 H new ATOM 0 HA LEU A 23 1.639 14.946 2.760 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.283 13.098 2.622 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.257 14.385 3.305 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.627 15.847 1.394 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.413 14.823 -0.592 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.507 14.805 0.812 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.663 13.317 0.323 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.028 14.689 -0.273 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.874 13.178 0.654 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.719 14.575 1.363 1.00 0.00 H new ATOM 303 N GLU A 24 -0.107 15.780 5.420 1.00 0.00 N ATOM 304 CA GLU A 24 -0.508 16.906 6.256 1.00 0.00 C ATOM 305 C GLU A 24 0.712 17.597 6.860 1.00 0.00 C ATOM 306 O GLU A 24 0.797 18.824 6.880 1.00 0.00 O ATOM 307 CB GLU A 24 -1.445 16.434 7.370 1.00 0.00 C ATOM 308 CG GLU A 24 -2.887 16.269 6.924 1.00 0.00 C ATOM 309 CD GLU A 24 -3.046 15.220 5.840 1.00 0.00 C ATOM 310 OE1 GLU A 24 -2.560 15.452 4.714 1.00 0.00 O ATOM 311 OE2 GLU A 24 -3.657 14.167 6.120 1.00 0.00 O ATOM 0 H GLU A 24 -0.319 14.864 5.816 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.036 17.623 5.627 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.083 15.482 7.759 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.407 17.149 8.192 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.500 15.995 7.783 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.262 17.225 6.557 1.00 0.00 H new ATOM 318 N LYS A 25 1.653 16.799 7.352 1.00 0.00 N ATOM 319 CA LYS A 25 2.869 17.331 7.955 1.00 0.00 C ATOM 320 C LYS A 25 3.817 17.868 6.888 1.00 0.00 C ATOM 321 O LYS A 25 4.106 19.063 6.846 1.00 0.00 O ATOM 322 CB LYS A 25 3.571 16.247 8.777 1.00 0.00 C ATOM 323 CG LYS A 25 4.773 16.756 9.555 1.00 0.00 C ATOM 324 CD LYS A 25 5.300 15.705 10.517 1.00 0.00 C ATOM 325 CE LYS A 25 5.979 16.342 11.720 1.00 0.00 C ATOM 326 NZ LYS A 25 6.444 15.320 12.699 1.00 0.00 N ATOM 0 H LYS A 25 1.597 15.781 7.345 1.00 0.00 H new ATOM 0 HA LYS A 25 2.588 18.154 8.613 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.856 15.811 9.474 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.893 15.448 8.109 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.562 17.043 8.860 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.495 17.652 10.110 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.478 15.073 10.854 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.008 15.058 9.999 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.828 16.937 11.385 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.285 17.025 12.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.901 15.793 13.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.630 14.769 13.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.126 14.684 12.239 1.00 0.00 H new ATOM 340 N TYR A 26 4.296 16.976 6.026 1.00 0.00 N ATOM 341 CA TYR A 26 5.212 17.361 4.959 1.00 0.00 C ATOM 342 C TYR A 26 4.446 17.752 3.698 1.00 0.00 C ATOM 343 O TYR A 26 4.428 18.917 3.304 1.00 0.00 O ATOM 344 CB TYR A 26 6.177 16.216 4.649 1.00 0.00 C ATOM 345 CG TYR A 26 7.270 16.050 5.680 1.00 0.00 C ATOM 346 CD1 TYR A 26 7.964 17.151 6.168 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.609 14.794 6.165 1.00 0.00 C ATOM 348 CE1 TYR A 26 8.966 17.004 7.109 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.607 14.637 7.108 1.00 0.00 C ATOM 350 CZ TYR A 26 9.283 15.745 7.576 1.00 0.00 C ATOM 351 OH TYR A 26 10.278 15.595 8.514 1.00 0.00 O ATOM 0 H TYR A 26 4.065 15.983 6.046 1.00 0.00 H new ATOM 0 HA TYR A 26 5.782 18.226 5.298 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.613 15.286 4.577 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.632 16.389 3.674 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.716 18.138 5.806 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.084 13.924 5.799 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.497 17.869 7.476 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.856 13.653 7.476 1.00 0.00 H new ATOM 0 HH TYR A 26 11.135 15.448 8.061 1.00 0.00 H new ATOM 361 N GLY A 27 3.813 16.765 3.069 1.00 0.00 N ATOM 362 CA GLY A 27 3.054 17.024 1.860 1.00 0.00 C ATOM 363 C GLY A 27 3.572 16.241 0.671 1.00 0.00 C ATOM 364 O GLY A 27 4.377 15.323 0.826 1.00 0.00 O ATOM 0 H GLY A 27 3.813 15.792 3.375 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.008 16.770 2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.091 18.090 1.633 1.00 0.00 H new ATOM 368 N LYS A 28 3.109 16.601 -0.521 1.00 0.00 N ATOM 369 CA LYS A 28 3.530 15.927 -1.743 1.00 0.00 C ATOM 370 C LYS A 28 4.998 15.521 -1.662 1.00 0.00 C ATOM 371 O LYS A 28 5.407 14.515 -2.241 1.00 0.00 O ATOM 372 CB LYS A 28 3.306 16.834 -2.955 1.00 0.00 C ATOM 373 CG LYS A 28 2.958 16.077 -4.225 1.00 0.00 C ATOM 374 CD LYS A 28 4.201 15.726 -5.024 1.00 0.00 C ATOM 375 CE LYS A 28 3.845 15.164 -6.392 1.00 0.00 C ATOM 376 NZ LYS A 28 5.042 14.636 -7.103 1.00 0.00 N ATOM 0 H LYS A 28 2.441 17.358 -0.667 1.00 0.00 H new ATOM 0 HA LYS A 28 2.928 15.026 -1.857 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.504 17.536 -2.729 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.206 17.423 -3.128 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.419 15.165 -3.970 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.289 16.681 -4.838 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.820 16.615 -5.145 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.795 14.996 -4.473 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.110 14.367 -6.277 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.379 15.943 -6.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.758 14.262 -8.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.733 15.402 -7.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.472 13.875 -6.540 1.00 0.00 H new ATOM 390 N ASP A 29 5.786 16.310 -0.939 1.00 0.00 N ATOM 391 CA ASP A 29 7.210 16.031 -0.780 1.00 0.00 C ATOM 392 C ASP A 29 7.426 14.691 -0.085 1.00 0.00 C ATOM 393 O ASP A 29 7.521 14.625 1.141 1.00 0.00 O ATOM 394 CB ASP A 29 7.883 17.149 0.016 1.00 0.00 C ATOM 395 CG ASP A 29 8.312 18.308 -0.861 1.00 0.00 C ATOM 396 OD1 ASP A 29 7.602 18.600 -1.847 1.00 0.00 O ATOM 397 OD2 ASP A 29 9.356 18.924 -0.561 1.00 0.00 O ATOM 0 H ASP A 29 5.464 17.147 -0.454 1.00 0.00 H new ATOM 0 HA ASP A 29 7.660 15.981 -1.772 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.196 17.511 0.780 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.754 16.748 0.535 1.00 0.00 H new ATOM 402 N PHE A 30 7.502 13.625 -0.875 1.00 0.00 N ATOM 403 CA PHE A 30 7.706 12.287 -0.335 1.00 0.00 C ATOM 404 C PHE A 30 9.147 12.101 0.131 1.00 0.00 C ATOM 405 O PHE A 30 9.412 11.384 1.095 1.00 0.00 O ATOM 406 CB PHE A 30 7.358 11.230 -1.387 1.00 0.00 C ATOM 407 CG PHE A 30 6.083 11.519 -2.127 1.00 0.00 C ATOM 408 CD1 PHE A 30 4.965 11.983 -1.453 1.00 0.00 C ATOM 409 CD2 PHE A 30 6.004 11.328 -3.498 1.00 0.00 C ATOM 410 CE1 PHE A 30 3.792 12.248 -2.132 1.00 0.00 C ATOM 411 CE2 PHE A 30 4.832 11.592 -4.182 1.00 0.00 C ATOM 412 CZ PHE A 30 3.725 12.055 -3.498 1.00 0.00 C ATOM 0 H PHE A 30 7.425 13.662 -1.891 1.00 0.00 H new ATOM 0 HA PHE A 30 7.047 12.166 0.524 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.176 11.158 -2.103 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.274 10.258 -0.900 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.011 12.139 -0.385 1.00 0.00 H new ATOM 0 HD2 PHE A 30 6.868 10.969 -4.038 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.927 12.606 -1.595 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.782 11.436 -5.250 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.809 12.266 -4.030 1.00 0.00 H new ATOM 422 N ASN A 31 10.075 12.752 -0.562 1.00 0.00 N ATOM 423 CA ASN A 31 11.490 12.659 -0.222 1.00 0.00 C ATOM 424 C ASN A 31 11.695 12.788 1.285 1.00 0.00 C ATOM 425 O ASN A 31 12.330 11.937 1.909 1.00 0.00 O ATOM 426 CB ASN A 31 12.284 13.745 -0.950 1.00 0.00 C ATOM 427 CG ASN A 31 12.695 13.321 -2.347 1.00 0.00 C ATOM 428 OD1 ASN A 31 11.874 13.282 -3.264 1.00 0.00 O ATOM 429 ND2 ASN A 31 13.973 13.000 -2.516 1.00 0.00 N ATOM 0 H ASN A 31 9.873 13.350 -1.363 1.00 0.00 H new ATOM 0 HA ASN A 31 11.851 11.681 -0.539 1.00 0.00 H new ATOM 0 HB2 ASN A 31 11.683 14.652 -1.011 1.00 0.00 H new ATOM 0 HB3 ASN A 31 13.174 13.991 -0.371 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.308 12.707 -3.434 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.619 13.047 -1.728 1.00 0.00 H new ATOM 436 N ASP A 32 11.155 13.855 1.861 1.00 0.00 N ATOM 437 CA ASP A 32 11.278 14.095 3.295 1.00 0.00 C ATOM 438 C ASP A 32 10.550 13.015 4.090 1.00 0.00 C ATOM 439 O ASP A 32 10.952 12.672 5.202 1.00 0.00 O ATOM 440 CB ASP A 32 10.721 15.473 3.653 1.00 0.00 C ATOM 441 CG ASP A 32 11.367 16.054 4.894 1.00 0.00 C ATOM 442 OD1 ASP A 32 11.717 15.272 5.802 1.00 0.00 O ATOM 443 OD2 ASP A 32 11.521 17.292 4.960 1.00 0.00 O ATOM 0 H ASP A 32 10.627 14.568 1.358 1.00 0.00 H new ATOM 0 HA ASP A 32 12.336 14.062 3.555 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.875 16.153 2.815 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.645 15.397 3.809 1.00 0.00 H new ATOM 448 N ILE A 33 9.476 12.486 3.513 1.00 0.00 N ATOM 449 CA ILE A 33 8.693 11.446 4.169 1.00 0.00 C ATOM 450 C ILE A 33 9.452 10.124 4.203 1.00 0.00 C ATOM 451 O ILE A 33 9.832 9.644 5.271 1.00 0.00 O ATOM 452 CB ILE A 33 7.341 11.230 3.463 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.531 12.529 3.457 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.561 10.115 4.141 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.464 12.571 2.384 1.00 0.00 C ATOM 0 H ILE A 33 9.129 12.760 2.594 1.00 0.00 H new ATOM 0 HA ILE A 33 8.512 11.784 5.189 1.00 0.00 H new ATOM 0 HB ILE A 33 7.530 10.937 2.430 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.060 12.659 4.431 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.210 13.370 3.316 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.608 9.975 3.630 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.136 9.190 4.097 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.379 10.380 5.183 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.930 13.520 2.439 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.930 12.473 1.403 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.763 11.751 2.536 1.00 0.00 H new ATOM 467 N ARG A 34 9.672 9.543 3.029 1.00 0.00 N ATOM 468 CA ARG A 34 10.387 8.277 2.924 1.00 0.00 C ATOM 469 C ARG A 34 11.674 8.311 3.742 1.00 0.00 C ATOM 470 O ARG A 34 12.219 7.268 4.102 1.00 0.00 O ATOM 471 CB ARG A 34 10.707 7.968 1.461 1.00 0.00 C ATOM 472 CG ARG A 34 11.546 6.715 1.273 1.00 0.00 C ATOM 473 CD ARG A 34 12.119 6.633 -0.133 1.00 0.00 C ATOM 474 NE ARG A 34 13.083 7.698 -0.394 1.00 0.00 N ATOM 475 CZ ARG A 34 14.019 7.629 -1.335 1.00 0.00 C ATOM 476 NH1 ARG A 34 14.115 6.551 -2.100 1.00 0.00 N ATOM 477 NH2 ARG A 34 14.859 8.640 -1.511 1.00 0.00 N ATOM 0 H ARG A 34 9.365 9.929 2.136 1.00 0.00 H new ATOM 0 HA ARG A 34 9.745 7.491 3.322 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.774 7.856 0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.234 8.817 1.026 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.359 6.708 1.999 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.935 5.834 1.470 1.00 0.00 H new ATOM 0 HD2 ARG A 34 12.601 5.665 -0.272 1.00 0.00 H new ATOM 0 HD3 ARG A 34 11.308 6.692 -0.859 1.00 0.00 H new ATOM 0 HE ARG A 34 13.035 8.542 0.177 1.00 0.00 H new ATOM 0 HH11 ARG A 34 13.470 5.772 -1.967 1.00 0.00 H new ATOM 0 HH12 ARG A 34 14.834 6.500 -2.822 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.787 9.471 -0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 34 15.577 8.587 -2.233 1.00 0.00 H new ATOM 491 N GLN A 35 12.154 9.516 4.031 1.00 0.00 N ATOM 492 CA GLN A 35 13.378 9.685 4.805 1.00 0.00 C ATOM 493 C GLN A 35 13.188 9.198 6.238 1.00 0.00 C ATOM 494 O GLN A 35 13.827 8.238 6.667 1.00 0.00 O ATOM 495 CB GLN A 35 13.807 11.153 4.806 1.00 0.00 C ATOM 496 CG GLN A 35 15.129 11.401 5.516 1.00 0.00 C ATOM 497 CD GLN A 35 15.801 12.683 5.069 1.00 0.00 C ATOM 498 OE1 GLN A 35 16.922 12.665 4.560 1.00 0.00 O ATOM 499 NE2 GLN A 35 15.119 13.807 5.256 1.00 0.00 N ATOM 0 H GLN A 35 11.714 10.389 3.741 1.00 0.00 H new ATOM 0 HA GLN A 35 14.159 9.085 4.337 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.887 11.500 3.776 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.030 11.750 5.284 1.00 0.00 H new ATOM 0 HG2 GLN A 35 14.957 11.442 6.592 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.799 10.561 5.332 1.00 0.00 H new ATOM 0 HE21 GLN A 35 14.193 13.777 5.682 1.00 0.00 H new ATOM 0 HE22 GLN A 35 15.522 14.701 4.974 1.00 0.00 H new ATOM 508 N ASP A 36 12.305 9.866 6.972 1.00 0.00 N ATOM 509 CA ASP A 36 12.029 9.500 8.357 1.00 0.00 C ATOM 510 C ASP A 36 10.716 8.731 8.465 1.00 0.00 C ATOM 511 O ASP A 36 10.696 7.571 8.875 1.00 0.00 O ATOM 512 CB ASP A 36 11.977 10.750 9.236 1.00 0.00 C ATOM 513 CG ASP A 36 13.348 11.171 9.727 1.00 0.00 C ATOM 514 OD1 ASP A 36 13.870 10.521 10.658 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.900 12.148 9.181 1.00 0.00 O ATOM 0 H ASP A 36 11.768 10.664 6.632 1.00 0.00 H new ATOM 0 HA ASP A 36 12.836 8.855 8.704 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.529 11.568 8.672 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.330 10.561 10.093 1.00 0.00 H new ATOM 520 N PHE A 37 9.621 9.388 8.096 1.00 0.00 N ATOM 521 CA PHE A 37 8.302 8.766 8.153 1.00 0.00 C ATOM 522 C PHE A 37 8.386 7.280 7.820 1.00 0.00 C ATOM 523 O PHE A 37 8.063 6.427 8.647 1.00 0.00 O ATOM 524 CB PHE A 37 7.344 9.466 7.187 1.00 0.00 C ATOM 525 CG PHE A 37 6.602 10.616 7.805 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.277 11.756 8.207 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.229 10.556 7.984 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.597 12.817 8.776 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.544 11.614 8.551 1.00 0.00 C ATOM 530 CZ PHE A 37 5.230 12.745 8.949 1.00 0.00 C ATOM 0 H PHE A 37 9.620 10.349 7.755 1.00 0.00 H new ATOM 0 HA PHE A 37 7.922 8.870 9.169 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.908 9.828 6.328 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.624 8.739 6.812 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.347 11.817 8.075 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.688 9.673 7.677 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.135 13.701 9.085 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.474 11.557 8.683 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.697 13.572 9.395 1.00 0.00 H new ATOM 540 N LEU A 38 8.820 6.978 6.602 1.00 0.00 N ATOM 541 CA LEU A 38 8.947 5.594 6.155 1.00 0.00 C ATOM 542 C LEU A 38 10.274 5.373 5.437 1.00 0.00 C ATOM 543 O LEU A 38 10.403 5.600 4.234 1.00 0.00 O ATOM 544 CB LEU A 38 7.785 5.228 5.230 1.00 0.00 C ATOM 545 CG LEU A 38 6.386 5.571 5.741 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.427 5.776 4.578 1.00 0.00 C ATOM 547 CD2 LEU A 38 5.874 4.479 6.670 1.00 0.00 C ATOM 0 H LEU A 38 9.090 7.672 5.905 1.00 0.00 H new ATOM 0 HA LEU A 38 8.920 4.950 7.034 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.935 5.732 4.275 1.00 0.00 H new ATOM 0 HB3 LEU A 38 7.826 4.156 5.035 1.00 0.00 H new ATOM 0 HG LEU A 38 6.445 6.502 6.305 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.436 6.019 4.962 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.784 6.593 3.952 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.372 4.862 3.986 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.877 4.740 7.024 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.831 3.533 6.130 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.547 4.381 7.522 1.00 0.00 H new ATOM 559 N PRO A 39 11.286 4.915 6.190 1.00 0.00 N ATOM 560 CA PRO A 39 12.620 4.649 5.645 1.00 0.00 C ATOM 561 C PRO A 39 12.637 3.442 4.715 1.00 0.00 C ATOM 562 O PRO A 39 13.198 3.497 3.620 1.00 0.00 O ATOM 563 CB PRO A 39 13.464 4.375 6.893 1.00 0.00 C ATOM 564 CG PRO A 39 12.489 3.894 7.911 1.00 0.00 C ATOM 565 CD PRO A 39 11.203 4.621 7.631 1.00 0.00 C ATOM 0 HA PRO A 39 12.986 5.478 5.039 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.232 3.627 6.695 1.00 0.00 H new ATOM 0 HB3 PRO A 39 13.976 5.276 7.230 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.351 2.815 7.839 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.844 4.103 8.920 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.334 4.006 7.867 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.119 5.532 8.223 1.00 0.00 H new ATOM 573 N TRP A 40 12.019 2.352 5.157 1.00 0.00 N ATOM 574 CA TRP A 40 11.963 1.130 4.363 1.00 0.00 C ATOM 575 C TRP A 40 11.303 1.388 3.013 1.00 0.00 C ATOM 576 O TRP A 40 11.807 0.966 1.972 1.00 0.00 O ATOM 577 CB TRP A 40 11.200 0.040 5.118 1.00 0.00 C ATOM 578 CG TRP A 40 9.850 0.483 5.595 1.00 0.00 C ATOM 579 CD1 TRP A 40 8.680 0.448 4.891 1.00 0.00 C ATOM 580 CD2 TRP A 40 9.531 1.030 6.879 1.00 0.00 C ATOM 581 NE1 TRP A 40 7.653 0.939 5.661 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.149 1.302 6.885 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.279 1.313 8.026 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.503 1.845 7.993 1.00 0.00 C ATOM 585 CZ3 TRP A 40 9.636 1.852 9.123 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.260 2.112 9.101 1.00 0.00 C ATOM 0 H TRP A 40 11.550 2.290 6.061 1.00 0.00 H new ATOM 0 HA TRP A 40 12.985 0.793 4.189 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.082 -0.827 4.468 1.00 0.00 H new ATOM 0 HB3 TRP A 40 11.793 -0.282 5.974 1.00 0.00 H new ATOM 0 HD1 TRP A 40 8.577 0.087 3.878 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.679 1.020 5.368 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.340 1.114 8.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.442 2.048 7.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.204 2.077 10.013 1.00 0.00 H new ATOM 0 HH2 TRP A 40 7.787 2.532 9.976 1.00 0.00 H new ATOM 597 N LYS A 41 10.172 2.085 3.036 1.00 0.00 N ATOM 598 CA LYS A 41 9.442 2.401 1.814 1.00 0.00 C ATOM 599 C LYS A 41 10.360 3.054 0.786 1.00 0.00 C ATOM 600 O LYS A 41 11.366 3.669 1.140 1.00 0.00 O ATOM 601 CB LYS A 41 8.265 3.328 2.124 1.00 0.00 C ATOM 602 CG LYS A 41 7.095 2.625 2.790 1.00 0.00 C ATOM 603 CD LYS A 41 6.266 1.846 1.783 1.00 0.00 C ATOM 604 CE LYS A 41 5.326 0.868 2.471 1.00 0.00 C ATOM 605 NZ LYS A 41 5.966 -0.460 2.683 1.00 0.00 N ATOM 0 H LYS A 41 9.741 2.442 3.889 1.00 0.00 H new ATOM 0 HA LYS A 41 9.062 1.469 1.396 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.609 4.134 2.771 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.922 3.788 1.197 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.466 1.947 3.559 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.465 3.360 3.290 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.688 2.539 1.172 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.928 1.303 1.108 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.014 1.278 3.431 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.425 0.745 1.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.259 -1.132 3.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.347 -0.810 1.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.739 -0.367 3.372 1.00 0.00 H new ATOM 619 N SER A 42 10.006 2.917 -0.489 1.00 0.00 N ATOM 620 CA SER A 42 10.800 3.492 -1.568 1.00 0.00 C ATOM 621 C SER A 42 10.300 4.888 -1.926 1.00 0.00 C ATOM 622 O SER A 42 9.352 5.395 -1.323 1.00 0.00 O ATOM 623 CB SER A 42 10.752 2.589 -2.802 1.00 0.00 C ATOM 624 OG SER A 42 11.800 1.635 -2.777 1.00 0.00 O ATOM 0 H SER A 42 9.175 2.413 -0.799 1.00 0.00 H new ATOM 0 HA SER A 42 11.831 3.571 -1.224 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.791 2.077 -2.845 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.830 3.196 -3.704 1.00 0.00 H new ATOM 0 HG SER A 42 11.746 1.069 -3.575 1.00 0.00 H new ATOM 630 N LEU A 43 10.943 5.506 -2.910 1.00 0.00 N ATOM 631 CA LEU A 43 10.565 6.844 -3.351 1.00 0.00 C ATOM 632 C LEU A 43 9.253 6.812 -4.127 1.00 0.00 C ATOM 633 O LEU A 43 8.287 7.483 -3.763 1.00 0.00 O ATOM 634 CB LEU A 43 11.670 7.448 -4.219 1.00 0.00 C ATOM 635 CG LEU A 43 11.554 8.945 -4.509 1.00 0.00 C ATOM 636 CD1 LEU A 43 10.321 9.231 -5.353 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.508 9.737 -3.210 1.00 0.00 C ATOM 0 H LEU A 43 11.729 5.102 -3.418 1.00 0.00 H new ATOM 0 HA LEU A 43 10.427 7.465 -2.466 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.628 7.266 -3.731 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.690 6.915 -5.169 1.00 0.00 H new ATOM 0 HG LEU A 43 12.434 9.256 -5.071 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.255 10.301 -5.549 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.394 8.692 -6.298 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.430 8.905 -4.817 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.425 10.800 -3.435 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.646 9.422 -2.622 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.420 9.556 -2.641 1.00 0.00 H new ATOM 649 N THR A 44 9.223 6.024 -5.197 1.00 0.00 N ATOM 650 CA THR A 44 8.029 5.902 -6.024 1.00 0.00 C ATOM 651 C THR A 44 6.981 5.025 -5.351 1.00 0.00 C ATOM 652 O THR A 44 5.786 5.317 -5.404 1.00 0.00 O ATOM 653 CB THR A 44 8.362 5.315 -7.409 1.00 0.00 C ATOM 654 OG1 THR A 44 9.667 5.739 -7.820 1.00 0.00 O ATOM 655 CG2 THR A 44 7.333 5.747 -8.442 1.00 0.00 C ATOM 0 H THR A 44 10.013 5.460 -5.511 1.00 0.00 H new ATOM 0 HA THR A 44 7.629 6.908 -6.151 1.00 0.00 H new ATOM 0 HB THR A 44 8.341 4.228 -7.333 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.872 5.360 -8.700 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.589 5.320 -9.412 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.346 5.396 -8.141 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.325 6.835 -8.515 1.00 0.00 H new ATOM 663 N SER A 45 7.436 3.949 -4.717 1.00 0.00 N ATOM 664 CA SER A 45 6.535 3.026 -4.035 1.00 0.00 C ATOM 665 C SER A 45 5.485 3.787 -3.231 1.00 0.00 C ATOM 666 O SER A 45 4.329 3.370 -3.149 1.00 0.00 O ATOM 667 CB SER A 45 7.327 2.098 -3.111 1.00 0.00 C ATOM 668 OG SER A 45 6.475 1.152 -2.488 1.00 0.00 O ATOM 0 H SER A 45 8.422 3.695 -4.661 1.00 0.00 H new ATOM 0 HA SER A 45 6.026 2.428 -4.791 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.096 1.579 -3.683 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.839 2.687 -2.351 1.00 0.00 H new ATOM 0 HG SER A 45 7.004 0.570 -1.904 1.00 0.00 H new ATOM 674 N ILE A 46 5.895 4.904 -2.641 1.00 0.00 N ATOM 675 CA ILE A 46 4.990 5.723 -1.845 1.00 0.00 C ATOM 676 C ILE A 46 4.129 6.614 -2.734 1.00 0.00 C ATOM 677 O ILE A 46 3.024 7.003 -2.356 1.00 0.00 O ATOM 678 CB ILE A 46 5.761 6.606 -0.845 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.328 5.751 0.291 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.855 7.696 -0.293 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.608 6.303 0.881 1.00 0.00 C ATOM 0 H ILE A 46 6.848 5.263 -2.699 1.00 0.00 H new ATOM 0 HA ILE A 46 4.348 5.037 -1.292 1.00 0.00 H new ATOM 0 HB ILE A 46 6.592 7.081 -1.367 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.580 5.667 1.080 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.514 4.743 -0.081 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.414 8.311 0.412 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.494 8.319 -1.112 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.006 7.240 0.217 1.00 0.00 H new ATOM 0 HD11 ILE A 46 7.953 5.647 1.680 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.371 6.361 0.105 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.423 7.299 1.284 1.00 0.00 H new ATOM 693 N ILE A 47 4.644 6.932 -3.917 1.00 0.00 N ATOM 694 CA ILE A 47 3.921 7.776 -4.862 1.00 0.00 C ATOM 695 C ILE A 47 2.621 7.113 -5.306 1.00 0.00 C ATOM 696 O ILE A 47 1.550 7.715 -5.230 1.00 0.00 O ATOM 697 CB ILE A 47 4.776 8.089 -6.104 1.00 0.00 C ATOM 698 CG1 ILE A 47 6.068 8.799 -5.694 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.987 8.940 -7.088 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.980 9.111 -6.860 1.00 0.00 C ATOM 0 H ILE A 47 5.558 6.619 -4.244 1.00 0.00 H new ATOM 0 HA ILE A 47 3.693 8.708 -4.345 1.00 0.00 H new ATOM 0 HB ILE A 47 5.038 7.151 -6.593 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.816 9.727 -5.181 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.605 8.175 -4.979 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.604 9.153 -7.961 1.00 0.00 H new ATOM 0 HG22 ILE A 47 3.092 8.401 -7.399 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.699 9.876 -6.610 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.876 9.614 -6.497 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.261 8.184 -7.360 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.460 9.760 -7.565 1.00 0.00 H new ATOM 712 N GLU A 48 2.724 5.872 -5.770 1.00 0.00 N ATOM 713 CA GLU A 48 1.556 5.128 -6.225 1.00 0.00 C ATOM 714 C GLU A 48 0.400 5.274 -5.241 1.00 0.00 C ATOM 715 O GLU A 48 -0.729 5.570 -5.632 1.00 0.00 O ATOM 716 CB GLU A 48 1.903 3.648 -6.405 1.00 0.00 C ATOM 717 CG GLU A 48 2.478 3.320 -7.772 1.00 0.00 C ATOM 718 CD GLU A 48 2.792 1.845 -7.933 1.00 0.00 C ATOM 719 OE1 GLU A 48 1.957 1.012 -7.526 1.00 0.00 O ATOM 720 OE2 GLU A 48 3.875 1.525 -8.468 1.00 0.00 O ATOM 0 H GLU A 48 3.604 5.361 -5.841 1.00 0.00 H new ATOM 0 HA GLU A 48 1.247 5.541 -7.185 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.621 3.356 -5.639 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.005 3.051 -6.245 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.769 3.623 -8.543 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.387 3.901 -7.929 1.00 0.00 H new ATOM 727 N TYR A 49 0.689 5.064 -3.961 1.00 0.00 N ATOM 728 CA TYR A 49 -0.326 5.169 -2.921 1.00 0.00 C ATOM 729 C TYR A 49 -1.079 6.492 -3.025 1.00 0.00 C ATOM 730 O TYR A 49 -2.309 6.525 -2.980 1.00 0.00 O ATOM 731 CB TYR A 49 0.316 5.043 -1.538 1.00 0.00 C ATOM 732 CG TYR A 49 -0.682 4.820 -0.425 1.00 0.00 C ATOM 733 CD1 TYR A 49 -1.442 5.870 0.076 1.00 0.00 C ATOM 734 CD2 TYR A 49 -0.865 3.558 0.128 1.00 0.00 C ATOM 735 CE1 TYR A 49 -2.355 5.671 1.093 1.00 0.00 C ATOM 736 CE2 TYR A 49 -1.776 3.349 1.145 1.00 0.00 C ATOM 737 CZ TYR A 49 -2.519 4.408 1.623 1.00 0.00 C ATOM 738 OH TYR A 49 -3.426 4.204 2.638 1.00 0.00 O ATOM 0 H TYR A 49 1.619 4.820 -3.620 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.037 4.355 -3.060 1.00 0.00 H new ATOM 0 HB2 TYR A 49 1.025 4.215 -1.550 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.886 5.948 -1.328 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.316 6.860 -0.337 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.285 2.726 -0.244 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -2.937 6.499 1.471 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -1.906 2.362 1.563 1.00 0.00 H new ATOM 0 HH TYR A 49 -4.004 3.445 2.413 1.00 0.00 H new ATOM 748 N TYR A 50 -0.331 7.581 -3.166 1.00 0.00 N ATOM 749 CA TYR A 50 -0.926 8.907 -3.276 1.00 0.00 C ATOM 750 C TYR A 50 -2.068 8.910 -4.288 1.00 0.00 C ATOM 751 O TYR A 50 -3.082 9.580 -4.093 1.00 0.00 O ATOM 752 CB TYR A 50 0.134 9.933 -3.683 1.00 0.00 C ATOM 753 CG TYR A 50 -0.425 11.316 -3.932 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.418 11.842 -3.116 1.00 0.00 C ATOM 755 CD2 TYR A 50 0.039 12.095 -4.984 1.00 0.00 C ATOM 756 CE1 TYR A 50 -1.933 13.105 -3.339 1.00 0.00 C ATOM 757 CE2 TYR A 50 -0.468 13.359 -5.215 1.00 0.00 C ATOM 758 CZ TYR A 50 -1.454 13.859 -4.391 1.00 0.00 C ATOM 759 OH TYR A 50 -1.963 15.117 -4.618 1.00 0.00 O ATOM 0 H TYR A 50 0.688 7.571 -3.207 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.329 9.178 -2.300 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.890 9.992 -2.900 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.636 9.585 -4.586 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.795 11.254 -2.292 1.00 0.00 H new ATOM 0 HD2 TYR A 50 0.810 11.706 -5.633 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.705 13.499 -2.695 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -0.094 13.952 -6.036 1.00 0.00 H new ATOM 0 HH TYR A 50 -1.518 15.515 -5.395 1.00 0.00 H new