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 27:sc= 0.0313 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+ -160:sc= -0.0455 (180deg=-0.321) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.0034) USER MOD Single : A 35 GLN : amide:sc=-0.00307 X(o=-0.0031,f=-0.0031) USER MOD Single : A 41 LYS NZ :NH3+ -150:sc= -0.278 (180deg=-0.977) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.00819 USER MOD Single : A 45 SER OG : rot 116:sc= -0.974 USER MOD Single : A 49 TYR OH : rot 150:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 0.292 -1.828 3.924 1.00 0.00 N ATOM 138 CA SER A 12 -0.108 -2.237 5.266 1.00 0.00 C ATOM 139 C SER A 12 -0.990 -1.177 5.917 1.00 0.00 C ATOM 140 O SER A 12 -0.684 0.014 5.872 1.00 0.00 O ATOM 141 CB SER A 12 1.126 -2.494 6.133 1.00 0.00 C ATOM 142 OG SER A 12 1.903 -3.557 5.611 1.00 0.00 O ATOM 0 HA SER A 12 -0.682 -3.160 5.182 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.731 -1.589 6.187 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.816 -2.731 7.151 1.00 0.00 H new ATOM 0 HG SER A 12 1.759 -3.623 4.644 1.00 0.00 H new ATOM 148 N ALA A 13 -2.087 -1.619 6.523 1.00 0.00 N ATOM 149 CA ALA A 13 -3.014 -0.710 7.187 1.00 0.00 C ATOM 150 C ALA A 13 -2.267 0.292 8.061 1.00 0.00 C ATOM 151 O ALA A 13 -2.534 1.493 8.012 1.00 0.00 O ATOM 152 CB ALA A 13 -4.019 -1.494 8.018 1.00 0.00 C ATOM 0 H ALA A 13 -2.356 -2.602 6.568 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.552 -0.153 6.419 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.704 -0.802 8.508 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.582 -2.165 7.370 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.491 -2.077 8.773 1.00 0.00 H new ATOM 158 N SER A 14 -1.333 -0.210 8.862 1.00 0.00 N ATOM 159 CA SER A 14 -0.551 0.641 9.752 1.00 0.00 C ATOM 160 C SER A 14 0.196 1.711 8.962 1.00 0.00 C ATOM 161 O SER A 14 0.041 2.905 9.213 1.00 0.00 O ATOM 162 CB SER A 14 0.440 -0.201 10.558 1.00 0.00 C ATOM 163 OG SER A 14 -0.232 -1.183 11.326 1.00 0.00 O ATOM 0 H SER A 14 -1.099 -1.201 8.913 1.00 0.00 H new ATOM 0 HA SER A 14 -1.238 1.135 10.439 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.146 -0.684 9.882 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.020 0.446 11.216 1.00 0.00 H new ATOM 0 HG SER A 14 0.423 -1.709 11.830 1.00 0.00 H new ATOM 169 N GLU A 15 1.010 1.272 8.006 1.00 0.00 N ATOM 170 CA GLU A 15 1.782 2.191 7.179 1.00 0.00 C ATOM 171 C GLU A 15 0.872 3.210 6.501 1.00 0.00 C ATOM 172 O GLU A 15 1.199 4.394 6.420 1.00 0.00 O ATOM 173 CB GLU A 15 2.577 1.418 6.124 1.00 0.00 C ATOM 174 CG GLU A 15 3.709 0.588 6.703 1.00 0.00 C ATOM 175 CD GLU A 15 4.328 1.221 7.934 1.00 0.00 C ATOM 176 OE1 GLU A 15 4.650 2.426 7.884 1.00 0.00 O ATOM 177 OE2 GLU A 15 4.489 0.511 8.948 1.00 0.00 O ATOM 0 H GLU A 15 1.151 0.286 7.786 1.00 0.00 H new ATOM 0 HA GLU A 15 2.476 2.726 7.827 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.899 0.762 5.579 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.988 2.123 5.402 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.334 -0.403 6.959 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.479 0.451 5.944 1.00 0.00 H new ATOM 184 N ALA A 16 -0.272 2.741 6.014 1.00 0.00 N ATOM 185 CA ALA A 16 -1.231 3.610 5.344 1.00 0.00 C ATOM 186 C ALA A 16 -1.466 4.888 6.142 1.00 0.00 C ATOM 187 O ALA A 16 -1.252 5.992 5.641 1.00 0.00 O ATOM 188 CB ALA A 16 -2.545 2.874 5.122 1.00 0.00 C ATOM 0 H ALA A 16 -0.557 1.763 6.071 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.816 3.889 4.376 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.252 3.535 4.621 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.369 1.994 4.503 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.956 2.565 6.083 1.00 0.00 H new ATOM 194 N CYS A 17 -1.906 4.729 7.386 1.00 0.00 N ATOM 195 CA CYS A 17 -2.170 5.872 8.253 1.00 0.00 C ATOM 196 C CYS A 17 -1.005 6.855 8.229 1.00 0.00 C ATOM 197 O CYS A 17 -1.199 8.060 8.058 1.00 0.00 O ATOM 198 CB CYS A 17 -2.427 5.402 9.686 1.00 0.00 C ATOM 199 SG CYS A 17 -4.073 4.702 9.950 1.00 0.00 S ATOM 0 H CYS A 17 -2.087 3.822 7.816 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.058 6.382 7.880 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.679 4.655 9.951 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.290 6.245 10.363 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.193 4.332 11.190 1.00 0.00 H new ATOM 205 N LEU A 18 0.205 6.335 8.401 1.00 0.00 N ATOM 206 CA LEU A 18 1.403 7.168 8.400 1.00 0.00 C ATOM 207 C LEU A 18 1.448 8.055 7.161 1.00 0.00 C ATOM 208 O LEU A 18 1.582 9.275 7.262 1.00 0.00 O ATOM 209 CB LEU A 18 2.656 6.292 8.461 1.00 0.00 C ATOM 210 CG LEU A 18 3.175 5.959 9.859 1.00 0.00 C ATOM 211 CD1 LEU A 18 4.001 4.682 9.832 1.00 0.00 C ATOM 212 CD2 LEU A 18 3.995 7.115 10.414 1.00 0.00 C ATOM 0 H LEU A 18 0.383 5.341 8.543 1.00 0.00 H new ATOM 0 HA LEU A 18 1.372 7.809 9.281 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.447 5.357 7.941 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.452 6.793 7.910 1.00 0.00 H new ATOM 0 HG LEU A 18 2.319 5.800 10.514 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.362 4.461 10.836 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.383 3.856 9.479 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.851 4.812 9.162 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.356 6.860 11.410 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.844 7.307 9.758 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.373 8.008 10.472 1.00 0.00 H new ATOM 224 N PHE A 19 1.334 7.435 5.991 1.00 0.00 N ATOM 225 CA PHE A 19 1.361 8.170 4.731 1.00 0.00 C ATOM 226 C PHE A 19 0.452 9.394 4.796 1.00 0.00 C ATOM 227 O PHE A 19 0.916 10.530 4.708 1.00 0.00 O ATOM 228 CB PHE A 19 0.929 7.261 3.577 1.00 0.00 C ATOM 229 CG PHE A 19 0.984 7.931 2.235 1.00 0.00 C ATOM 230 CD1 PHE A 19 2.156 8.517 1.785 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.137 7.974 1.420 1.00 0.00 C ATOM 232 CE1 PHE A 19 2.210 9.135 0.549 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.089 8.589 0.185 1.00 0.00 C ATOM 234 CZ PHE A 19 1.085 9.170 -0.252 1.00 0.00 C ATOM 0 H PHE A 19 1.222 6.426 5.889 1.00 0.00 H new ATOM 0 HA PHE A 19 2.383 8.507 4.557 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.569 6.379 3.560 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.088 6.914 3.760 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.038 8.491 2.407 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.058 7.521 1.755 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.130 9.589 0.211 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.970 8.616 -0.439 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.124 9.651 -1.218 1.00 0.00 H new ATOM 244 N GLU A 20 -0.847 9.152 4.949 1.00 0.00 N ATOM 245 CA GLU A 20 -1.821 10.235 5.023 1.00 0.00 C ATOM 246 C GLU A 20 -1.285 11.392 5.861 1.00 0.00 C ATOM 247 O GLU A 20 -1.098 12.500 5.360 1.00 0.00 O ATOM 248 CB GLU A 20 -3.137 9.727 5.617 1.00 0.00 C ATOM 249 CG GLU A 20 -3.837 8.696 4.749 1.00 0.00 C ATOM 250 CD GLU A 20 -5.010 8.041 5.453 1.00 0.00 C ATOM 251 OE1 GLU A 20 -5.625 8.699 6.318 1.00 0.00 O ATOM 252 OE2 GLU A 20 -5.311 6.870 5.141 1.00 0.00 O ATOM 0 H GLU A 20 -1.248 8.217 5.024 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.003 10.596 4.011 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.940 9.292 6.597 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.806 10.573 5.773 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.188 9.174 3.835 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.121 7.929 4.453 1.00 0.00 H new ATOM 259 N GLU A 21 -1.041 11.125 7.141 1.00 0.00 N ATOM 260 CA GLU A 21 -0.527 12.144 8.048 1.00 0.00 C ATOM 261 C GLU A 21 0.808 12.691 7.554 1.00 0.00 C ATOM 262 O GLU A 21 1.229 13.779 7.946 1.00 0.00 O ATOM 263 CB GLU A 21 -0.366 11.569 9.457 1.00 0.00 C ATOM 264 CG GLU A 21 0.702 10.494 9.556 1.00 0.00 C ATOM 265 CD GLU A 21 1.103 10.199 10.989 1.00 0.00 C ATOM 266 OE1 GLU A 21 1.330 11.161 11.752 1.00 0.00 O ATOM 267 OE2 GLU A 21 1.188 9.006 11.347 1.00 0.00 O ATOM 0 H GLU A 21 -1.191 10.213 7.572 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.246 12.963 8.077 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.120 12.378 10.145 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.320 11.153 9.782 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.336 9.579 9.090 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.582 10.808 8.994 1.00 0.00 H new ATOM 274 N ALA A 22 1.470 11.928 6.691 1.00 0.00 N ATOM 275 CA ALA A 22 2.757 12.336 6.141 1.00 0.00 C ATOM 276 C ALA A 22 2.582 13.404 5.067 1.00 0.00 C ATOM 277 O ALA A 22 3.382 14.334 4.965 1.00 0.00 O ATOM 278 CB ALA A 22 3.495 11.131 5.575 1.00 0.00 C ATOM 0 H ALA A 22 1.136 11.024 6.357 1.00 0.00 H new ATOM 0 HA ALA A 22 3.350 12.765 6.949 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.454 11.450 5.168 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.662 10.401 6.367 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.898 10.677 4.784 1.00 0.00 H new ATOM 284 N LEU A 23 1.532 13.263 4.266 1.00 0.00 N ATOM 285 CA LEU A 23 1.252 14.216 3.197 1.00 0.00 C ATOM 286 C LEU A 23 0.710 15.525 3.763 1.00 0.00 C ATOM 287 O LEU A 23 1.037 16.606 3.274 1.00 0.00 O ATOM 288 CB LEU A 23 0.249 13.621 2.207 1.00 0.00 C ATOM 289 CG LEU A 23 0.369 14.101 0.759 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.643 13.564 0.124 1.00 0.00 C ATOM 291 CD2 LEU A 23 -0.850 13.678 -0.046 1.00 0.00 C ATOM 0 H LEU A 23 0.860 12.498 4.336 1.00 0.00 H new ATOM 0 HA LEU A 23 2.186 14.426 2.676 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.357 12.536 2.219 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.757 13.845 2.561 1.00 0.00 H new ATOM 0 HG LEU A 23 0.418 15.190 0.759 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.712 13.915 -0.906 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.507 13.917 0.687 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.624 12.474 0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.747 14.028 -1.073 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.931 12.591 -0.039 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.747 14.111 0.397 1.00 0.00 H new ATOM 303 N GLU A 24 -0.118 15.419 4.798 1.00 0.00 N ATOM 304 CA GLU A 24 -0.703 16.595 5.431 1.00 0.00 C ATOM 305 C GLU A 24 0.358 17.392 6.184 1.00 0.00 C ATOM 306 O GLU A 24 0.284 18.618 6.273 1.00 0.00 O ATOM 307 CB GLU A 24 -1.822 16.181 6.389 1.00 0.00 C ATOM 308 CG GLU A 24 -1.317 15.626 7.710 1.00 0.00 C ATOM 309 CD GLU A 24 -2.442 15.173 8.621 1.00 0.00 C ATOM 310 OE1 GLU A 24 -3.344 14.456 8.137 1.00 0.00 O ATOM 311 OE2 GLU A 24 -2.421 15.535 9.816 1.00 0.00 O ATOM 0 H GLU A 24 -0.398 14.532 5.215 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.120 17.229 4.648 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.458 17.044 6.586 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.445 15.430 5.903 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.651 14.785 7.516 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.727 16.389 8.219 1.00 0.00 H new ATOM 318 N LYS A 25 1.346 16.688 6.725 1.00 0.00 N ATOM 319 CA LYS A 25 2.424 17.328 7.469 1.00 0.00 C ATOM 320 C LYS A 25 3.504 17.847 6.525 1.00 0.00 C ATOM 321 O LYS A 25 3.742 19.052 6.441 1.00 0.00 O ATOM 322 CB LYS A 25 3.035 16.343 8.468 1.00 0.00 C ATOM 323 CG LYS A 25 3.930 17.003 9.503 1.00 0.00 C ATOM 324 CD LYS A 25 4.658 15.973 10.350 1.00 0.00 C ATOM 325 CE LYS A 25 5.897 16.563 11.005 1.00 0.00 C ATOM 326 NZ LYS A 25 5.552 17.422 12.171 1.00 0.00 N ATOM 0 H LYS A 25 1.423 15.673 6.662 1.00 0.00 H new ATOM 0 HA LYS A 25 2.005 18.175 8.012 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.232 15.812 8.980 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.613 15.597 7.923 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.657 17.642 9.002 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.330 17.646 10.147 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.986 15.592 11.119 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.943 15.125 9.727 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.555 15.757 11.330 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.450 17.150 10.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.423 17.805 12.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.945 18.206 11.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.046 16.856 12.882 1.00 0.00 H new ATOM 340 N TYR A 26 4.154 16.931 5.816 1.00 0.00 N ATOM 341 CA TYR A 26 5.210 17.296 4.879 1.00 0.00 C ATOM 342 C TYR A 26 4.627 17.950 3.630 1.00 0.00 C ATOM 343 O TYR A 26 4.837 19.137 3.381 1.00 0.00 O ATOM 344 CB TYR A 26 6.025 16.062 4.489 1.00 0.00 C ATOM 345 CG TYR A 26 7.210 15.808 5.393 1.00 0.00 C ATOM 346 CD1 TYR A 26 8.052 16.845 5.774 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.486 14.531 5.866 1.00 0.00 C ATOM 348 CE1 TYR A 26 9.136 16.617 6.600 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.567 14.294 6.693 1.00 0.00 C ATOM 350 CZ TYR A 26 9.389 15.340 7.056 1.00 0.00 C ATOM 351 OH TYR A 26 10.468 15.110 7.880 1.00 0.00 O ATOM 0 H TYR A 26 3.968 15.930 5.872 1.00 0.00 H new ATOM 0 HA TYR A 26 5.865 18.014 5.372 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.374 15.188 4.503 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.379 16.180 3.465 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.856 17.846 5.419 1.00 0.00 H new ATOM 0 HD2 TYR A 26 6.845 13.710 5.582 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.781 17.434 6.887 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.767 13.296 7.053 1.00 0.00 H new ATOM 0 HH TYR A 26 10.505 14.159 8.112 1.00 0.00 H new ATOM 361 N GLY A 27 3.892 17.165 2.848 1.00 0.00 N ATOM 362 CA GLY A 27 3.289 17.684 1.633 1.00 0.00 C ATOM 363 C GLY A 27 3.732 16.929 0.397 1.00 0.00 C ATOM 364 O GLY A 27 3.889 15.708 0.429 1.00 0.00 O ATOM 0 H GLY A 27 3.703 16.180 3.033 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.204 17.630 1.718 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.548 18.737 1.524 1.00 0.00 H new ATOM 368 N LYS A 28 3.933 17.655 -0.697 1.00 0.00 N ATOM 369 CA LYS A 28 4.361 17.046 -1.952 1.00 0.00 C ATOM 370 C LYS A 28 5.860 16.767 -1.937 1.00 0.00 C ATOM 371 O LYS A 28 6.561 17.037 -2.913 1.00 0.00 O ATOM 372 CB LYS A 28 4.012 17.959 -3.130 1.00 0.00 C ATOM 373 CG LYS A 28 2.519 18.101 -3.369 1.00 0.00 C ATOM 374 CD LYS A 28 1.956 16.901 -4.110 1.00 0.00 C ATOM 375 CE LYS A 28 2.198 17.006 -5.607 1.00 0.00 C ATOM 376 NZ LYS A 28 1.387 18.091 -6.225 1.00 0.00 N ATOM 0 H LYS A 28 3.807 18.666 -0.741 1.00 0.00 H new ATOM 0 HA LYS A 28 3.834 16.099 -2.066 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.438 18.946 -2.952 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.480 17.568 -4.033 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.006 18.213 -2.414 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.326 19.007 -3.943 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.415 15.989 -3.729 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.886 16.823 -3.918 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.256 17.193 -5.792 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.955 16.055 -6.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.308 17.925 -7.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.437 18.099 -5.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.848 19.008 -6.057 1.00 0.00 H new ATOM 390 N ASP A 29 6.345 16.222 -0.827 1.00 0.00 N ATOM 391 CA ASP A 29 7.761 15.904 -0.686 1.00 0.00 C ATOM 392 C ASP A 29 7.952 14.452 -0.260 1.00 0.00 C ATOM 393 O ASP A 29 8.143 14.160 0.921 1.00 0.00 O ATOM 394 CB ASP A 29 8.418 16.837 0.331 1.00 0.00 C ATOM 395 CG ASP A 29 8.979 18.091 -0.311 1.00 0.00 C ATOM 396 OD1 ASP A 29 8.331 18.624 -1.236 1.00 0.00 O ATOM 397 OD2 ASP A 29 10.064 18.538 0.113 1.00 0.00 O ATOM 0 H ASP A 29 5.778 15.991 -0.011 1.00 0.00 H new ATOM 0 HA ASP A 29 8.237 16.045 -1.656 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.686 17.117 1.089 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.220 16.305 0.843 1.00 0.00 H new ATOM 402 N PHE A 30 7.896 13.544 -1.230 1.00 0.00 N ATOM 403 CA PHE A 30 8.061 12.121 -0.954 1.00 0.00 C ATOM 404 C PHE A 30 9.357 11.860 -0.194 1.00 0.00 C ATOM 405 O PHE A 30 9.417 10.989 0.673 1.00 0.00 O ATOM 406 CB PHE A 30 8.053 11.323 -2.260 1.00 0.00 C ATOM 407 CG PHE A 30 7.070 11.838 -3.271 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.763 12.119 -2.905 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.451 12.042 -4.587 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.856 12.593 -3.834 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.548 12.515 -5.521 1.00 0.00 C ATOM 412 CZ PHE A 30 5.249 12.792 -5.143 1.00 0.00 C ATOM 0 H PHE A 30 7.738 13.768 -2.212 1.00 0.00 H new ATOM 0 HA PHE A 30 7.226 11.798 -0.333 1.00 0.00 H new ATOM 0 HB2 PHE A 30 9.053 11.342 -2.694 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.822 10.281 -2.038 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.450 11.966 -1.883 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.466 11.829 -4.887 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.840 12.808 -3.536 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.858 12.668 -6.544 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.542 13.164 -5.870 1.00 0.00 H new ATOM 422 N ASN A 31 10.395 12.623 -0.525 1.00 0.00 N ATOM 423 CA ASN A 31 11.692 12.474 0.126 1.00 0.00 C ATOM 424 C ASN A 31 11.579 12.722 1.627 1.00 0.00 C ATOM 425 O ASN A 31 11.895 11.850 2.436 1.00 0.00 O ATOM 426 CB ASN A 31 12.706 13.441 -0.487 1.00 0.00 C ATOM 427 CG ASN A 31 13.948 13.595 0.370 1.00 0.00 C ATOM 428 OD1 ASN A 31 14.089 14.568 1.111 1.00 0.00 O ATOM 429 ND2 ASN A 31 14.858 12.632 0.271 1.00 0.00 N ATOM 0 H ASN A 31 10.363 13.350 -1.240 1.00 0.00 H new ATOM 0 HA ASN A 31 12.034 11.451 -0.030 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.992 13.084 -1.476 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.238 14.416 -0.623 1.00 0.00 H new ATOM 0 HD21 ASN A 31 15.715 12.681 0.822 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.700 11.843 -0.356 1.00 0.00 H new ATOM 436 N ASP A 32 11.124 13.916 1.991 1.00 0.00 N ATOM 437 CA ASP A 32 10.968 14.279 3.395 1.00 0.00 C ATOM 438 C ASP A 32 10.313 13.146 4.179 1.00 0.00 C ATOM 439 O ASP A 32 10.662 12.893 5.333 1.00 0.00 O ATOM 440 CB ASP A 32 10.134 15.554 3.525 1.00 0.00 C ATOM 441 CG ASP A 32 10.849 16.772 2.975 1.00 0.00 C ATOM 442 OD1 ASP A 32 11.156 16.785 1.764 1.00 0.00 O ATOM 443 OD2 ASP A 32 11.103 17.713 3.756 1.00 0.00 O ATOM 0 H ASP A 32 10.857 14.649 1.334 1.00 0.00 H new ATOM 0 HA ASP A 32 11.959 14.459 3.811 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.189 15.422 2.998 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.892 15.721 4.575 1.00 0.00 H new ATOM 448 N ILE A 33 9.361 12.469 3.546 1.00 0.00 N ATOM 449 CA ILE A 33 8.658 11.363 4.184 1.00 0.00 C ATOM 450 C ILE A 33 9.517 10.103 4.205 1.00 0.00 C ATOM 451 O ILE A 33 9.951 9.653 5.265 1.00 0.00 O ATOM 452 CB ILE A 33 7.329 11.053 3.469 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.420 12.284 3.479 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.636 9.871 4.128 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.351 12.255 2.410 1.00 0.00 C ATOM 0 H ILE A 33 9.059 12.667 2.592 1.00 0.00 H new ATOM 0 HA ILE A 33 8.447 11.673 5.208 1.00 0.00 H new ATOM 0 HB ILE A 33 7.544 10.791 2.433 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.943 12.365 4.456 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.030 13.177 3.347 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.699 9.665 3.611 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.281 8.994 4.073 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.431 10.106 5.172 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.745 13.158 2.477 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.820 12.205 1.427 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.716 11.381 2.554 1.00 0.00 H new ATOM 467 N ARG A 34 9.758 9.539 3.026 1.00 0.00 N ATOM 468 CA ARG A 34 10.566 8.331 2.908 1.00 0.00 C ATOM 469 C ARG A 34 11.863 8.465 3.701 1.00 0.00 C ATOM 470 O ARG A 34 12.498 7.468 4.044 1.00 0.00 O ATOM 471 CB ARG A 34 10.881 8.043 1.439 1.00 0.00 C ATOM 472 CG ARG A 34 11.978 7.011 1.242 1.00 0.00 C ATOM 473 CD ARG A 34 12.463 6.981 -0.199 1.00 0.00 C ATOM 474 NE ARG A 34 13.293 5.811 -0.473 1.00 0.00 N ATOM 475 CZ ARG A 34 14.596 5.760 -0.225 1.00 0.00 C ATOM 476 NH1 ARG A 34 15.215 6.808 0.302 1.00 0.00 N ATOM 477 NH2 ARG A 34 15.284 4.659 -0.502 1.00 0.00 N ATOM 0 H ARG A 34 9.405 9.899 2.139 1.00 0.00 H new ATOM 0 HA ARG A 34 9.993 7.500 3.319 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.974 7.696 0.943 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.176 8.972 0.951 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.814 7.237 1.904 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.606 6.025 1.522 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.604 6.982 -0.871 1.00 0.00 H new ATOM 0 HD3 ARG A 34 13.032 7.886 -0.409 1.00 0.00 H new ATOM 0 HE ARG A 34 12.847 4.988 -0.877 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.690 7.655 0.518 1.00 0.00 H new ATOM 0 HH12 ARG A 34 16.216 6.767 0.492 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.811 3.850 -0.906 1.00 0.00 H new ATOM 0 HH22 ARG A 34 16.285 4.622 -0.311 1.00 0.00 H new ATOM 491 N GLN A 35 12.251 9.704 3.986 1.00 0.00 N ATOM 492 CA GLN A 35 13.472 9.968 4.736 1.00 0.00 C ATOM 493 C GLN A 35 13.351 9.463 6.171 1.00 0.00 C ATOM 494 O GLN A 35 14.081 8.564 6.586 1.00 0.00 O ATOM 495 CB GLN A 35 13.784 11.466 4.734 1.00 0.00 C ATOM 496 CG GLN A 35 15.021 11.831 5.540 1.00 0.00 C ATOM 497 CD GLN A 35 16.303 11.358 4.885 1.00 0.00 C ATOM 498 OE1 GLN A 35 16.756 11.931 3.894 1.00 0.00 O ATOM 499 NE2 GLN A 35 16.898 10.308 5.438 1.00 0.00 N ATOM 0 H GLN A 35 11.737 10.540 3.709 1.00 0.00 H new ATOM 0 HA GLN A 35 14.289 9.434 4.250 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.920 11.799 3.705 1.00 0.00 H new ATOM 0 HB3 GLN A 35 12.927 12.008 5.134 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.060 12.913 5.668 1.00 0.00 H new ATOM 0 HG3 GLN A 35 14.943 11.394 6.536 1.00 0.00 H new ATOM 0 HE21 GLN A 35 16.488 9.863 6.259 1.00 0.00 H new ATOM 0 HE22 GLN A 35 17.765 9.946 5.042 1.00 0.00 H new ATOM 508 N ASP A 36 12.424 10.048 6.921 1.00 0.00 N ATOM 509 CA ASP A 36 12.206 9.658 8.309 1.00 0.00 C ATOM 510 C ASP A 36 10.954 8.795 8.440 1.00 0.00 C ATOM 511 O ASP A 36 11.027 7.636 8.849 1.00 0.00 O ATOM 512 CB ASP A 36 12.081 10.898 9.197 1.00 0.00 C ATOM 513 CG ASP A 36 13.428 11.413 9.663 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.197 11.915 8.816 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.715 11.314 10.874 1.00 0.00 O ATOM 0 H ASP A 36 11.811 10.794 6.591 1.00 0.00 H new ATOM 0 HA ASP A 36 13.066 9.073 8.635 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.565 11.685 8.647 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.466 10.660 10.065 1.00 0.00 H new ATOM 520 N PHE A 37 9.807 9.369 8.092 1.00 0.00 N ATOM 521 CA PHE A 37 8.539 8.654 8.174 1.00 0.00 C ATOM 522 C PHE A 37 8.728 7.174 7.857 1.00 0.00 C ATOM 523 O PHE A 37 8.512 6.312 8.709 1.00 0.00 O ATOM 524 CB PHE A 37 7.521 9.268 7.210 1.00 0.00 C ATOM 525 CG PHE A 37 6.705 10.370 7.822 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.311 11.535 8.263 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.332 10.240 7.957 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.563 12.552 8.826 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.579 11.254 8.519 1.00 0.00 C ATOM 530 CZ PHE A 37 5.195 12.411 8.955 1.00 0.00 C ATOM 0 H PHE A 37 9.730 10.327 7.751 1.00 0.00 H new ATOM 0 HA PHE A 37 8.164 8.744 9.194 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.047 9.657 6.338 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.851 8.485 6.855 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.380 11.650 8.166 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.845 9.337 7.620 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.048 13.456 9.165 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.509 11.142 8.617 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.608 13.203 9.396 1.00 0.00 H new ATOM 540 N LEU A 38 9.134 6.886 6.625 1.00 0.00 N ATOM 541 CA LEU A 38 9.353 5.510 6.192 1.00 0.00 C ATOM 542 C LEU A 38 10.667 5.381 5.430 1.00 0.00 C ATOM 543 O LEU A 38 10.736 5.602 4.221 1.00 0.00 O ATOM 544 CB LEU A 38 8.192 5.039 5.316 1.00 0.00 C ATOM 545 CG LEU A 38 6.788 5.283 5.872 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.778 5.392 4.740 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.396 4.172 6.835 1.00 0.00 C ATOM 0 H LEU A 38 9.318 7.588 5.908 1.00 0.00 H new ATOM 0 HA LEU A 38 9.407 4.880 7.080 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.269 5.535 4.348 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.309 3.970 5.137 1.00 0.00 H new ATOM 0 HG LEU A 38 6.792 6.226 6.419 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.785 5.565 5.154 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.050 6.223 4.089 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.775 4.466 4.165 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.394 4.362 7.221 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.408 3.216 6.312 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.104 4.142 7.663 1.00 0.00 H new ATOM 559 N PRO A 39 11.736 5.012 6.150 1.00 0.00 N ATOM 560 CA PRO A 39 13.068 4.842 5.561 1.00 0.00 C ATOM 561 C PRO A 39 13.145 3.627 4.642 1.00 0.00 C ATOM 562 O PRO A 39 13.826 3.655 3.617 1.00 0.00 O ATOM 563 CB PRO A 39 13.973 4.649 6.780 1.00 0.00 C ATOM 564 CG PRO A 39 13.075 4.107 7.837 1.00 0.00 C ATOM 565 CD PRO A 39 11.728 4.730 7.596 1.00 0.00 C ATOM 0 HA PRO A 39 13.348 5.689 4.935 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.789 3.960 6.562 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.426 5.591 7.090 1.00 0.00 H new ATOM 0 HG2 PRO A 39 13.018 3.020 7.781 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.448 4.356 8.831 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.918 4.054 7.869 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.595 5.639 8.182 1.00 0.00 H new ATOM 573 N TRP A 40 12.441 2.564 5.016 1.00 0.00 N ATOM 574 CA TRP A 40 12.430 1.339 4.223 1.00 0.00 C ATOM 575 C TRP A 40 11.657 1.537 2.925 1.00 0.00 C ATOM 576 O TRP A 40 12.115 1.147 1.851 1.00 0.00 O ATOM 577 CB TRP A 40 11.815 0.193 5.029 1.00 0.00 C ATOM 578 CG TRP A 40 10.436 0.494 5.532 1.00 0.00 C ATOM 579 CD1 TRP A 40 9.262 0.329 4.854 1.00 0.00 C ATOM 580 CD2 TRP A 40 10.088 1.014 6.820 1.00 0.00 C ATOM 581 NE1 TRP A 40 8.205 0.715 5.643 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.686 1.138 6.854 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.825 1.386 7.947 1.00 0.00 C ATOM 584 CZ2 TRP A 40 8.008 1.619 7.971 1.00 0.00 C ATOM 585 CZ3 TRP A 40 10.152 1.863 9.056 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.755 1.975 9.062 1.00 0.00 C ATOM 0 H TRP A 40 11.872 2.525 5.861 1.00 0.00 H new ATOM 0 HA TRP A 40 13.461 1.087 3.974 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.780 -0.701 4.407 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.462 -0.034 5.877 1.00 0.00 H new ATOM 0 HD1 TRP A 40 9.177 -0.049 3.846 1.00 0.00 H new ATOM 0 HE1 TRP A 40 7.222 0.691 5.371 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.902 1.302 7.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.932 1.708 7.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.712 2.154 9.932 1.00 0.00 H new ATOM 0 HH2 TRP A 40 8.258 2.350 9.945 1.00 0.00 H new ATOM 597 N LYS A 41 10.481 2.146 3.029 1.00 0.00 N ATOM 598 CA LYS A 41 9.643 2.398 1.862 1.00 0.00 C ATOM 599 C LYS A 41 10.442 3.080 0.756 1.00 0.00 C ATOM 600 O LYS A 41 11.427 3.768 1.023 1.00 0.00 O ATOM 601 CB LYS A 41 8.443 3.267 2.249 1.00 0.00 C ATOM 602 CG LYS A 41 7.301 2.483 2.872 1.00 0.00 C ATOM 603 CD LYS A 41 6.440 1.816 1.814 1.00 0.00 C ATOM 604 CE LYS A 41 5.223 1.142 2.429 1.00 0.00 C ATOM 605 NZ LYS A 41 5.608 0.047 3.363 1.00 0.00 N ATOM 0 H LYS A 41 10.086 2.475 3.910 1.00 0.00 H new ATOM 0 HA LYS A 41 9.284 1.439 1.489 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.771 4.034 2.950 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.077 3.783 1.361 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.703 1.726 3.545 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.686 3.151 3.475 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.116 2.559 1.085 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.032 1.077 1.274 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.629 1.883 2.964 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.592 0.739 1.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.868 -0.683 3.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.508 -0.373 3.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.718 0.432 4.323 1.00 0.00 H new ATOM 619 N SER A 42 10.009 2.885 -0.486 1.00 0.00 N ATOM 620 CA SER A 42 10.686 3.478 -1.633 1.00 0.00 C ATOM 621 C SER A 42 10.127 4.865 -1.935 1.00 0.00 C ATOM 622 O SER A 42 9.078 5.251 -1.418 1.00 0.00 O ATOM 623 CB SER A 42 10.539 2.578 -2.861 1.00 0.00 C ATOM 624 OG SER A 42 10.801 1.224 -2.535 1.00 0.00 O ATOM 0 H SER A 42 9.193 2.321 -0.723 1.00 0.00 H new ATOM 0 HA SER A 42 11.744 3.576 -1.389 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.531 2.670 -3.264 1.00 0.00 H new ATOM 0 HB3 SER A 42 11.225 2.907 -3.641 1.00 0.00 H new ATOM 0 HG SER A 42 10.699 0.669 -3.336 1.00 0.00 H new ATOM 630 N LEU A 43 10.836 5.611 -2.776 1.00 0.00 N ATOM 631 CA LEU A 43 10.411 6.956 -3.148 1.00 0.00 C ATOM 632 C LEU A 43 9.084 6.921 -3.899 1.00 0.00 C ATOM 633 O LEU A 43 8.098 7.520 -3.469 1.00 0.00 O ATOM 634 CB LEU A 43 11.481 7.629 -4.012 1.00 0.00 C ATOM 635 CG LEU A 43 11.387 9.151 -4.131 1.00 0.00 C ATOM 636 CD1 LEU A 43 10.031 9.561 -4.684 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.635 9.808 -2.781 1.00 0.00 C ATOM 0 H LEU A 43 11.707 5.308 -3.212 1.00 0.00 H new ATOM 0 HA LEU A 43 10.274 7.533 -2.233 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.460 7.376 -3.605 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.432 7.202 -5.014 1.00 0.00 H new ATOM 0 HG LEU A 43 12.157 9.490 -4.825 1.00 0.00 H new ATOM 0 HD11 LEU A 43 9.983 10.647 -4.761 1.00 0.00 H new ATOM 0 HD12 LEU A 43 9.892 9.120 -5.671 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.244 9.210 -4.016 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.564 10.891 -2.885 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.889 9.462 -2.066 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.630 9.542 -2.424 1.00 0.00 H new ATOM 649 N THR A 44 9.065 6.212 -5.024 1.00 0.00 N ATOM 650 CA THR A 44 7.859 6.095 -5.834 1.00 0.00 C ATOM 651 C THR A 44 6.794 5.272 -5.120 1.00 0.00 C ATOM 652 O THR A 44 5.628 5.665 -5.060 1.00 0.00 O ATOM 653 CB THR A 44 8.160 5.451 -7.200 1.00 0.00 C ATOM 654 OG1 THR A 44 9.461 5.842 -7.650 1.00 0.00 O ATOM 655 CG2 THR A 44 7.118 5.858 -8.231 1.00 0.00 C ATOM 0 H THR A 44 9.872 5.710 -5.395 1.00 0.00 H new ATOM 0 HA THR A 44 7.486 7.107 -5.992 1.00 0.00 H new ATOM 0 HB THR A 44 8.128 4.368 -7.081 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.645 5.427 -8.518 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.351 5.391 -9.188 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.132 5.533 -7.899 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.123 6.942 -8.345 1.00 0.00 H new ATOM 663 N SER A 45 7.201 4.129 -4.577 1.00 0.00 N ATOM 664 CA SER A 45 6.279 3.249 -3.869 1.00 0.00 C ATOM 665 C SER A 45 5.291 4.055 -3.032 1.00 0.00 C ATOM 666 O SER A 45 4.093 3.772 -3.022 1.00 0.00 O ATOM 667 CB SER A 45 7.053 2.280 -2.973 1.00 0.00 C ATOM 668 OG SER A 45 7.727 2.973 -1.937 1.00 0.00 O ATOM 0 H SER A 45 8.163 3.791 -4.614 1.00 0.00 H new ATOM 0 HA SER A 45 5.719 2.679 -4.610 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.367 1.552 -2.541 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.774 1.723 -3.571 1.00 0.00 H new ATOM 0 HG SER A 45 7.360 2.702 -1.070 1.00 0.00 H new ATOM 674 N ILE A 46 5.804 5.062 -2.331 1.00 0.00 N ATOM 675 CA ILE A 46 4.967 5.910 -1.491 1.00 0.00 C ATOM 676 C ILE A 46 4.056 6.792 -2.337 1.00 0.00 C ATOM 677 O ILE A 46 2.904 7.036 -1.977 1.00 0.00 O ATOM 678 CB ILE A 46 5.819 6.805 -0.571 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.551 5.954 0.469 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.945 7.847 0.110 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.871 6.545 0.912 1.00 0.00 C ATOM 0 H ILE A 46 6.793 5.310 -2.328 1.00 0.00 H new ATOM 0 HA ILE A 46 4.358 5.246 -0.877 1.00 0.00 H new ATOM 0 HB ILE A 46 6.562 7.322 -1.178 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.908 5.827 1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.727 4.961 0.055 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.561 8.472 0.757 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.465 8.469 -0.645 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.182 7.348 0.707 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.334 5.889 1.649 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.531 6.647 0.051 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.700 7.526 1.356 1.00 0.00 H new ATOM 693 N ILE A 47 4.578 7.266 -3.464 1.00 0.00 N ATOM 694 CA ILE A 47 3.810 8.118 -4.362 1.00 0.00 C ATOM 695 C ILE A 47 2.559 7.404 -4.861 1.00 0.00 C ATOM 696 O ILE A 47 1.444 7.901 -4.705 1.00 0.00 O ATOM 697 CB ILE A 47 4.652 8.563 -5.572 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.790 9.479 -5.121 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.774 9.267 -6.597 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.826 9.730 -6.195 1.00 0.00 C ATOM 0 H ILE A 47 5.530 7.074 -3.776 1.00 0.00 H new ATOM 0 HA ILE A 47 3.518 8.999 -3.790 1.00 0.00 H new ATOM 0 HB ILE A 47 5.086 7.679 -6.038 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.372 10.433 -4.801 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.279 9.037 -4.252 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.383 9.576 -7.447 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.995 8.585 -6.938 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.315 10.144 -6.141 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.603 10.388 -5.805 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.272 8.783 -6.499 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.351 10.201 -7.056 1.00 0.00 H new ATOM 712 N GLU A 48 2.752 6.233 -5.462 1.00 0.00 N ATOM 713 CA GLU A 48 1.638 5.450 -5.984 1.00 0.00 C ATOM 714 C GLU A 48 0.402 5.610 -5.104 1.00 0.00 C ATOM 715 O GLU A 48 -0.658 6.025 -5.574 1.00 0.00 O ATOM 716 CB GLU A 48 2.025 3.973 -6.077 1.00 0.00 C ATOM 717 CG GLU A 48 2.838 3.632 -7.314 1.00 0.00 C ATOM 718 CD GLU A 48 3.154 2.153 -7.416 1.00 0.00 C ATOM 719 OE1 GLU A 48 4.134 1.711 -6.778 1.00 0.00 O ATOM 720 OE2 GLU A 48 2.424 1.438 -8.132 1.00 0.00 O ATOM 0 H GLU A 48 3.668 5.807 -5.599 1.00 0.00 H new ATOM 0 HA GLU A 48 1.402 5.820 -6.982 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.597 3.700 -5.190 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.118 3.368 -6.070 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.289 3.944 -8.202 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.769 4.198 -7.299 1.00 0.00 H new ATOM 727 N TYR A 49 0.545 5.276 -3.827 1.00 0.00 N ATOM 728 CA TYR A 49 -0.560 5.379 -2.881 1.00 0.00 C ATOM 729 C TYR A 49 -1.354 6.661 -3.108 1.00 0.00 C ATOM 730 O TYR A 49 -2.579 6.634 -3.227 1.00 0.00 O ATOM 731 CB TYR A 49 -0.035 5.338 -1.445 1.00 0.00 C ATOM 732 CG TYR A 49 -1.122 5.161 -0.407 1.00 0.00 C ATOM 733 CD1 TYR A 49 -2.108 6.126 -0.235 1.00 0.00 C ATOM 734 CD2 TYR A 49 -1.162 4.032 0.400 1.00 0.00 C ATOM 735 CE1 TYR A 49 -3.101 5.969 0.712 1.00 0.00 C ATOM 736 CE2 TYR A 49 -2.154 3.866 1.348 1.00 0.00 C ATOM 737 CZ TYR A 49 -3.120 4.837 1.500 1.00 0.00 C ATOM 738 OH TYR A 49 -4.109 4.676 2.444 1.00 0.00 O ATOM 0 H TYR A 49 1.416 4.931 -3.422 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.223 4.529 -3.043 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.681 4.521 -1.352 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.506 6.261 -1.238 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -2.097 7.013 -0.852 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.405 3.270 0.285 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -3.859 6.729 0.835 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.172 2.980 1.966 1.00 0.00 H new ATOM 0 HH TYR A 49 -4.292 3.721 2.567 1.00 0.00 H new ATOM 748 N TYR A 50 -0.647 7.785 -3.168 1.00 0.00 N ATOM 749 CA TYR A 50 -1.284 9.079 -3.379 1.00 0.00 C ATOM 750 C TYR A 50 -2.384 8.979 -4.430 1.00 0.00 C ATOM 751 O TYR A 50 -3.534 9.341 -4.179 1.00 0.00 O ATOM 752 CB TYR A 50 -0.246 10.118 -3.807 1.00 0.00 C ATOM 753 CG TYR A 50 -0.826 11.495 -4.035 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.527 12.150 -3.028 1.00 0.00 C ATOM 755 CD2 TYR A 50 -0.676 12.141 -5.256 1.00 0.00 C ATOM 756 CE1 TYR A 50 -2.059 13.408 -3.233 1.00 0.00 C ATOM 757 CE2 TYR A 50 -1.204 13.400 -5.468 1.00 0.00 C ATOM 758 CZ TYR A 50 -1.895 14.029 -4.453 1.00 0.00 C ATOM 759 OH TYR A 50 -2.424 15.283 -4.661 1.00 0.00 O ATOM 0 H TYR A 50 0.368 7.825 -3.073 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.734 9.392 -2.437 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.529 10.181 -3.043 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.237 9.780 -4.724 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.657 11.667 -2.071 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -0.137 11.650 -6.053 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.601 13.903 -2.441 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.077 13.889 -6.423 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.218 15.578 -5.573 1.00 0.00 H new