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= -0.0447 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.0687 X(o=-0.069,f=-0.51) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0.01) USER MOD Single : A 41 LYS NZ :NH3+ -162:sc= 0.104 (180deg=-0.137) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0241 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 1.066 -2.359 4.941 1.00 0.00 N ATOM 138 CA SER A 12 0.451 -2.687 6.222 1.00 0.00 C ATOM 139 C SER A 12 -0.596 -1.645 6.604 1.00 0.00 C ATOM 140 O SER A 12 -0.627 -0.547 6.050 1.00 0.00 O ATOM 141 CB SER A 12 1.516 -2.781 7.315 1.00 0.00 C ATOM 142 OG SER A 12 1.040 -3.512 8.431 1.00 0.00 O ATOM 0 HA SER A 12 -0.043 -3.654 6.123 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.409 -3.262 6.916 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.807 -1.779 7.630 1.00 0.00 H new ATOM 0 HG SER A 12 1.741 -3.559 9.114 1.00 0.00 H new ATOM 148 N ALA A 13 -1.454 -2.000 7.555 1.00 0.00 N ATOM 149 CA ALA A 13 -2.502 -1.096 8.014 1.00 0.00 C ATOM 150 C ALA A 13 -1.907 0.169 8.625 1.00 0.00 C ATOM 151 O ALA A 13 -2.290 1.282 8.266 1.00 0.00 O ATOM 152 CB ALA A 13 -3.402 -1.798 9.021 1.00 0.00 C ATOM 0 H ALA A 13 -1.444 -2.907 8.022 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.100 -0.805 7.150 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.180 -1.111 9.355 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.863 -2.668 8.553 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.809 -2.119 9.878 1.00 0.00 H new ATOM 158 N SER A 14 -0.971 -0.011 9.551 1.00 0.00 N ATOM 159 CA SER A 14 -0.327 1.117 10.216 1.00 0.00 C ATOM 160 C SER A 14 0.278 2.075 9.194 1.00 0.00 C ATOM 161 O SER A 14 0.105 3.290 9.289 1.00 0.00 O ATOM 162 CB SER A 14 0.759 0.620 11.171 1.00 0.00 C ATOM 163 OG SER A 14 1.769 -0.088 10.473 1.00 0.00 O ATOM 0 H SER A 14 -0.641 -0.926 9.858 1.00 0.00 H new ATOM 0 HA SER A 14 -1.085 1.653 10.787 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.201 1.467 11.696 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.314 -0.027 11.927 1.00 0.00 H new ATOM 0 HG SER A 14 2.452 -0.393 11.106 1.00 0.00 H new ATOM 169 N GLU A 15 0.989 1.518 8.218 1.00 0.00 N ATOM 170 CA GLU A 15 1.621 2.324 7.180 1.00 0.00 C ATOM 171 C GLU A 15 0.617 3.285 6.549 1.00 0.00 C ATOM 172 O GLU A 15 0.865 4.486 6.458 1.00 0.00 O ATOM 173 CB GLU A 15 2.225 1.422 6.101 1.00 0.00 C ATOM 174 CG GLU A 15 3.660 1.011 6.386 1.00 0.00 C ATOM 175 CD GLU A 15 3.749 -0.241 7.236 1.00 0.00 C ATOM 176 OE1 GLU A 15 3.754 -0.116 8.478 1.00 0.00 O ATOM 177 OE2 GLU A 15 3.814 -1.347 6.658 1.00 0.00 O ATOM 0 H GLU A 15 1.141 0.514 8.125 1.00 0.00 H new ATOM 0 HA GLU A 15 2.416 2.909 7.644 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.612 0.526 6.003 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.188 1.940 5.143 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.180 0.843 5.443 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.174 1.827 6.893 1.00 0.00 H new ATOM 184 N ALA A 16 -0.519 2.746 6.118 1.00 0.00 N ATOM 185 CA ALA A 16 -1.561 3.556 5.498 1.00 0.00 C ATOM 186 C ALA A 16 -1.811 4.832 6.294 1.00 0.00 C ATOM 187 O ALA A 16 -1.896 5.922 5.727 1.00 0.00 O ATOM 188 CB ALA A 16 -2.847 2.751 5.370 1.00 0.00 C ATOM 0 H ALA A 16 -0.741 1.753 6.187 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.222 3.841 4.502 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.617 3.367 4.906 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.665 1.871 4.753 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.180 2.438 6.359 1.00 0.00 H new ATOM 194 N CYS A 17 -1.929 4.690 7.609 1.00 0.00 N ATOM 195 CA CYS A 17 -2.170 5.833 8.483 1.00 0.00 C ATOM 196 C CYS A 17 -1.013 6.824 8.415 1.00 0.00 C ATOM 197 O CYS A 17 -1.222 8.032 8.299 1.00 0.00 O ATOM 198 CB CYS A 17 -2.373 5.365 9.925 1.00 0.00 C ATOM 199 SG CYS A 17 -2.912 6.669 11.056 1.00 0.00 S ATOM 0 H CYS A 17 -1.862 3.795 8.094 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.075 6.336 8.141 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.111 4.563 9.935 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.438 4.943 10.294 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.058 6.175 12.250 1.00 0.00 H new ATOM 205 N LEU A 18 0.208 6.305 8.491 1.00 0.00 N ATOM 206 CA LEU A 18 1.400 7.145 8.440 1.00 0.00 C ATOM 207 C LEU A 18 1.404 8.009 7.183 1.00 0.00 C ATOM 208 O LEU A 18 1.749 9.190 7.230 1.00 0.00 O ATOM 209 CB LEU A 18 2.660 6.278 8.479 1.00 0.00 C ATOM 210 CG LEU A 18 3.218 5.968 9.870 1.00 0.00 C ATOM 211 CD1 LEU A 18 4.050 4.696 9.840 1.00 0.00 C ATOM 212 CD2 LEU A 18 4.045 7.137 10.384 1.00 0.00 C ATOM 0 H LEU A 18 0.398 5.308 8.588 1.00 0.00 H new ATOM 0 HA LEU A 18 1.389 7.801 9.310 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.444 5.335 7.978 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.438 6.776 7.900 1.00 0.00 H new ATOM 0 HG LEU A 18 2.381 5.813 10.551 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.438 4.492 10.838 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.428 3.862 9.515 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.881 4.821 9.146 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.434 6.900 11.374 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.875 7.323 9.703 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.419 8.027 10.444 1.00 0.00 H new ATOM 224 N PHE A 19 1.015 7.413 6.060 1.00 0.00 N ATOM 225 CA PHE A 19 0.973 8.129 4.790 1.00 0.00 C ATOM 226 C PHE A 19 0.083 9.365 4.892 1.00 0.00 C ATOM 227 O PHE A 19 0.539 10.488 4.676 1.00 0.00 O ATOM 228 CB PHE A 19 0.462 7.210 3.679 1.00 0.00 C ATOM 229 CG PHE A 19 0.238 7.916 2.373 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.289 8.538 1.717 1.00 0.00 C ATOM 231 CD2 PHE A 19 -1.022 7.958 1.799 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.088 9.187 0.514 1.00 0.00 C ATOM 233 CE2 PHE A 19 -1.230 8.606 0.596 1.00 0.00 C ATOM 234 CZ PHE A 19 -0.173 9.223 -0.046 1.00 0.00 C ATOM 0 H PHE A 19 0.725 6.437 6.004 1.00 0.00 H new ATOM 0 HA PHE A 19 1.986 8.451 4.549 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.178 6.403 3.528 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.473 6.751 4.000 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.277 8.515 2.152 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.852 7.479 2.297 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.916 9.665 0.013 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.217 8.630 0.158 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.334 9.733 -0.985 1.00 0.00 H new ATOM 244 N GLU A 20 -1.185 9.149 5.223 1.00 0.00 N ATOM 245 CA GLU A 20 -2.139 10.245 5.352 1.00 0.00 C ATOM 246 C GLU A 20 -1.511 11.428 6.085 1.00 0.00 C ATOM 247 O GLU A 20 -1.419 12.528 5.543 1.00 0.00 O ATOM 248 CB GLU A 20 -3.391 9.776 6.097 1.00 0.00 C ATOM 249 CG GLU A 20 -4.314 8.915 5.250 1.00 0.00 C ATOM 250 CD GLU A 20 -5.660 8.681 5.910 1.00 0.00 C ATOM 251 OE1 GLU A 20 -6.379 9.670 6.157 1.00 0.00 O ATOM 252 OE2 GLU A 20 -5.992 7.507 6.179 1.00 0.00 O ATOM 0 H GLU A 20 -1.576 8.225 5.407 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.421 10.568 4.350 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.089 9.212 6.979 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.942 10.648 6.449 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.466 9.394 4.283 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.835 7.955 5.059 1.00 0.00 H new ATOM 259 N GLU A 21 -1.082 11.190 7.321 1.00 0.00 N ATOM 260 CA GLU A 21 -0.466 12.236 8.129 1.00 0.00 C ATOM 261 C GLU A 21 0.794 12.772 7.454 1.00 0.00 C ATOM 262 O GLU A 21 1.117 13.954 7.570 1.00 0.00 O ATOM 263 CB GLU A 21 -0.123 11.702 9.521 1.00 0.00 C ATOM 264 CG GLU A 21 0.717 10.436 9.497 1.00 0.00 C ATOM 265 CD GLU A 21 0.776 9.749 10.848 1.00 0.00 C ATOM 266 OE1 GLU A 21 1.380 10.322 11.778 1.00 0.00 O ATOM 267 OE2 GLU A 21 0.219 8.638 10.973 1.00 0.00 O ATOM 0 H GLU A 21 -1.150 10.284 7.784 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.182 13.052 8.228 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.413 12.473 10.075 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.048 11.504 10.063 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.306 9.746 8.760 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.729 10.682 9.174 1.00 0.00 H new ATOM 274 N ALA A 22 1.500 11.895 6.749 1.00 0.00 N ATOM 275 CA ALA A 22 2.723 12.280 6.055 1.00 0.00 C ATOM 276 C ALA A 22 2.460 13.411 5.067 1.00 0.00 C ATOM 277 O ALA A 22 3.249 14.351 4.960 1.00 0.00 O ATOM 278 CB ALA A 22 3.322 11.079 5.338 1.00 0.00 C ATOM 0 H ALA A 22 1.246 10.913 6.643 1.00 0.00 H new ATOM 0 HA ALA A 22 3.436 12.639 6.797 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.235 11.380 4.824 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.555 10.300 6.064 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.606 10.695 4.611 1.00 0.00 H new ATOM 284 N LEU A 23 1.349 13.314 4.346 1.00 0.00 N ATOM 285 CA LEU A 23 0.982 14.331 3.366 1.00 0.00 C ATOM 286 C LEU A 23 0.573 15.629 4.053 1.00 0.00 C ATOM 287 O LEU A 23 0.919 16.718 3.598 1.00 0.00 O ATOM 288 CB LEU A 23 -0.160 13.826 2.482 1.00 0.00 C ATOM 289 CG LEU A 23 -0.200 14.376 1.057 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.040 13.952 0.286 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.460 13.914 0.340 1.00 0.00 C ATOM 0 H LEU A 23 0.687 12.542 4.421 1.00 0.00 H new ATOM 0 HA LEU A 23 1.854 14.532 2.744 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.098 12.739 2.429 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.104 14.068 2.970 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.216 15.465 1.110 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.994 14.353 -0.727 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.929 14.335 0.788 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.088 12.864 0.243 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.470 14.316 -0.673 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.476 12.825 0.299 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.337 14.270 0.880 1.00 0.00 H new ATOM 303 N GLU A 24 -0.162 15.504 5.154 1.00 0.00 N ATOM 304 CA GLU A 24 -0.616 16.668 5.905 1.00 0.00 C ATOM 305 C GLU A 24 0.569 17.455 6.459 1.00 0.00 C ATOM 306 O GLU A 24 0.573 18.686 6.445 1.00 0.00 O ATOM 307 CB GLU A 24 -1.535 16.237 7.050 1.00 0.00 C ATOM 308 CG GLU A 24 -2.908 15.776 6.587 1.00 0.00 C ATOM 309 CD GLU A 24 -3.915 15.714 7.720 1.00 0.00 C ATOM 310 OE1 GLU A 24 -4.187 16.769 8.329 1.00 0.00 O ATOM 311 OE2 GLU A 24 -4.428 14.610 7.997 1.00 0.00 O ATOM 0 H GLU A 24 -0.455 14.609 5.545 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.172 17.313 5.224 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.057 15.429 7.604 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.655 17.070 7.742 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.274 16.455 5.817 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.821 14.791 6.129 1.00 0.00 H new ATOM 318 N LYS A 25 1.574 16.734 6.945 1.00 0.00 N ATOM 319 CA LYS A 25 2.766 17.362 7.504 1.00 0.00 C ATOM 320 C LYS A 25 3.734 17.771 6.398 1.00 0.00 C ATOM 321 O LYS A 25 4.010 18.956 6.207 1.00 0.00 O ATOM 322 CB LYS A 25 3.461 16.408 8.477 1.00 0.00 C ATOM 323 CG LYS A 25 4.301 17.116 9.526 1.00 0.00 C ATOM 324 CD LYS A 25 5.251 16.155 10.222 1.00 0.00 C ATOM 325 CE LYS A 25 6.517 16.859 10.684 1.00 0.00 C ATOM 326 NZ LYS A 25 7.496 15.907 11.278 1.00 0.00 N ATOM 0 H LYS A 25 1.587 15.714 6.963 1.00 0.00 H new ATOM 0 HA LYS A 25 2.456 18.258 8.042 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.707 15.799 8.977 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.098 15.727 7.913 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.872 17.917 9.056 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.647 17.581 10.264 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.751 15.704 11.079 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.512 15.344 9.542 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.976 17.372 9.839 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.261 17.622 11.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.345 16.426 11.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.067 15.436 12.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.761 15.194 10.569 1.00 0.00 H new ATOM 340 N TYR A 26 4.245 16.783 5.671 1.00 0.00 N ATOM 341 CA TYR A 26 5.183 17.041 4.584 1.00 0.00 C ATOM 342 C TYR A 26 4.442 17.380 3.294 1.00 0.00 C ATOM 343 O TYR A 26 4.573 18.481 2.760 1.00 0.00 O ATOM 344 CB TYR A 26 6.086 15.826 4.364 1.00 0.00 C ATOM 345 CG TYR A 26 7.261 15.766 5.313 1.00 0.00 C ATOM 346 CD1 TYR A 26 8.032 16.892 5.569 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.601 14.581 5.953 1.00 0.00 C ATOM 348 CE1 TYR A 26 9.107 16.841 6.434 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.673 14.520 6.822 1.00 0.00 C ATOM 350 CZ TYR A 26 9.424 15.652 7.058 1.00 0.00 C ATOM 351 OH TYR A 26 10.494 15.597 7.922 1.00 0.00 O ATOM 0 H TYR A 26 4.026 15.797 5.814 1.00 0.00 H new ATOM 0 HA TYR A 26 5.798 17.897 4.863 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.493 14.918 4.475 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.458 15.841 3.339 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.786 17.825 5.083 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.017 13.692 5.768 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.696 17.727 6.621 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.921 13.591 7.314 1.00 0.00 H new ATOM 0 HH TYR A 26 10.581 14.688 8.278 1.00 0.00 H new ATOM 361 N GLY A 27 3.663 16.424 2.799 1.00 0.00 N ATOM 362 CA GLY A 27 2.911 16.638 1.575 1.00 0.00 C ATOM 363 C GLY A 27 3.573 16.002 0.369 1.00 0.00 C ATOM 364 O GLY A 27 4.298 15.016 0.498 1.00 0.00 O ATOM 0 H GLY A 27 3.539 15.505 3.223 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.908 16.229 1.693 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.801 17.709 1.403 1.00 0.00 H new ATOM 368 N LYS A 28 3.323 16.567 -0.808 1.00 0.00 N ATOM 369 CA LYS A 28 3.899 16.049 -2.043 1.00 0.00 C ATOM 370 C LYS A 28 5.352 15.634 -1.834 1.00 0.00 C ATOM 371 O LYS A 28 5.843 14.711 -2.483 1.00 0.00 O ATOM 372 CB LYS A 28 3.812 17.101 -3.150 1.00 0.00 C ATOM 373 CG LYS A 28 3.633 16.510 -4.538 1.00 0.00 C ATOM 374 CD LYS A 28 4.970 16.266 -5.217 1.00 0.00 C ATOM 375 CE LYS A 28 4.820 16.183 -6.729 1.00 0.00 C ATOM 376 NZ LYS A 28 6.047 15.644 -7.379 1.00 0.00 N ATOM 0 H LYS A 28 2.725 17.384 -0.932 1.00 0.00 H new ATOM 0 HA LYS A 28 3.328 15.169 -2.340 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.978 17.770 -2.939 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.718 17.707 -3.136 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.084 15.571 -4.467 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.032 17.185 -5.147 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.661 17.070 -4.962 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.406 15.340 -4.842 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.969 15.547 -6.975 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.603 17.174 -7.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.905 15.603 -8.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.854 16.264 -7.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.240 14.688 -7.018 1.00 0.00 H new ATOM 390 N ASP A 29 6.033 16.319 -0.923 1.00 0.00 N ATOM 391 CA ASP A 29 7.429 16.020 -0.626 1.00 0.00 C ATOM 392 C ASP A 29 7.589 14.574 -0.168 1.00 0.00 C ATOM 393 O ASP A 29 7.506 14.276 1.023 1.00 0.00 O ATOM 394 CB ASP A 29 7.960 16.970 0.449 1.00 0.00 C ATOM 395 CG ASP A 29 9.447 17.233 0.307 1.00 0.00 C ATOM 396 OD1 ASP A 29 10.194 16.272 0.030 1.00 0.00 O ATOM 397 OD2 ASP A 29 9.862 18.399 0.473 1.00 0.00 O ATOM 0 H ASP A 29 5.641 17.086 -0.377 1.00 0.00 H new ATOM 0 HA ASP A 29 8.007 16.159 -1.540 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.420 17.915 0.393 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.761 16.547 1.434 1.00 0.00 H new ATOM 402 N PHE A 30 7.820 13.678 -1.122 1.00 0.00 N ATOM 403 CA PHE A 30 7.989 12.262 -0.818 1.00 0.00 C ATOM 404 C PHE A 30 9.329 12.010 -0.134 1.00 0.00 C ATOM 405 O PHE A 30 9.437 11.162 0.750 1.00 0.00 O ATOM 406 CB PHE A 30 7.891 11.428 -2.096 1.00 0.00 C ATOM 407 CG PHE A 30 6.805 11.885 -3.029 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.536 12.163 -2.550 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.055 12.036 -4.383 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.535 12.582 -3.406 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.058 12.454 -5.244 1.00 0.00 C ATOM 412 CZ PHE A 30 4.796 12.729 -4.754 1.00 0.00 C ATOM 0 H PHE A 30 7.894 13.908 -2.113 1.00 0.00 H new ATOM 0 HA PHE A 30 7.191 11.964 -0.137 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.847 11.465 -2.618 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.714 10.386 -1.828 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.326 12.051 -1.496 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.041 11.825 -4.770 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.549 12.794 -3.021 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.265 12.565 -6.298 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.015 13.058 -5.424 1.00 0.00 H new ATOM 422 N ASN A 31 10.349 12.755 -0.549 1.00 0.00 N ATOM 423 CA ASN A 31 11.682 12.612 0.022 1.00 0.00 C ATOM 424 C ASN A 31 11.644 12.764 1.540 1.00 0.00 C ATOM 425 O ASN A 31 11.997 11.843 2.276 1.00 0.00 O ATOM 426 CB ASN A 31 12.632 13.649 -0.582 1.00 0.00 C ATOM 427 CG ASN A 31 13.222 13.192 -1.902 1.00 0.00 C ATOM 428 OD1 ASN A 31 12.513 13.067 -2.901 1.00 0.00 O ATOM 429 ND2 ASN A 31 14.527 12.941 -1.913 1.00 0.00 N ATOM 0 H ASN A 31 10.277 13.464 -1.279 1.00 0.00 H new ATOM 0 HA ASN A 31 12.046 11.613 -0.216 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.095 14.586 -0.732 1.00 0.00 H new ATOM 0 HB3 ASN A 31 13.439 13.853 0.122 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.980 12.631 -2.773 1.00 0.00 H new ATOM 0 HD22 ASN A 31 15.076 13.058 -1.061 1.00 0.00 H new ATOM 436 N ASP A 32 11.212 13.933 2.000 1.00 0.00 N ATOM 437 CA ASP A 32 11.125 14.207 3.430 1.00 0.00 C ATOM 438 C ASP A 32 10.494 13.032 4.171 1.00 0.00 C ATOM 439 O ASP A 32 10.984 12.610 5.218 1.00 0.00 O ATOM 440 CB ASP A 32 10.313 15.478 3.680 1.00 0.00 C ATOM 441 CG ASP A 32 11.082 16.736 3.326 1.00 0.00 C ATOM 442 OD1 ASP A 32 12.324 16.726 3.454 1.00 0.00 O ATOM 443 OD2 ASP A 32 10.443 17.729 2.920 1.00 0.00 O ATOM 0 H ASP A 32 10.917 14.706 1.404 1.00 0.00 H new ATOM 0 HA ASP A 32 12.137 14.352 3.809 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.395 15.440 3.094 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.020 15.518 4.729 1.00 0.00 H new ATOM 448 N ILE A 33 9.403 12.509 3.619 1.00 0.00 N ATOM 449 CA ILE A 33 8.705 11.383 4.228 1.00 0.00 C ATOM 450 C ILE A 33 9.555 10.118 4.180 1.00 0.00 C ATOM 451 O ILE A 33 10.017 9.629 5.211 1.00 0.00 O ATOM 452 CB ILE A 33 7.360 11.110 3.529 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.483 12.364 3.557 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.646 9.942 4.194 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.512 12.448 2.400 1.00 0.00 C ATOM 0 H ILE A 33 8.984 12.847 2.752 1.00 0.00 H new ATOM 0 HA ILE A 33 8.518 11.653 5.267 1.00 0.00 H new ATOM 0 HB ILE A 33 7.553 10.848 2.489 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.924 12.386 4.492 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.124 13.246 3.548 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.697 9.761 3.689 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.268 9.050 4.128 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.460 10.178 5.242 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.923 13.362 2.484 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.065 12.458 1.461 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.847 11.585 2.420 1.00 0.00 H new ATOM 467 N ARG A 34 9.760 9.595 2.976 1.00 0.00 N ATOM 468 CA ARG A 34 10.556 8.387 2.793 1.00 0.00 C ATOM 469 C ARG A 34 11.833 8.445 3.627 1.00 0.00 C ATOM 470 O ARG A 34 12.419 7.414 3.954 1.00 0.00 O ATOM 471 CB ARG A 34 10.908 8.201 1.316 1.00 0.00 C ATOM 472 CG ARG A 34 11.927 7.102 1.067 1.00 0.00 C ATOM 473 CD ARG A 34 12.520 7.199 -0.331 1.00 0.00 C ATOM 474 NE ARG A 34 13.335 8.400 -0.497 1.00 0.00 N ATOM 475 CZ ARG A 34 14.300 8.514 -1.403 1.00 0.00 C ATOM 476 NH1 ARG A 34 14.569 7.505 -2.220 1.00 0.00 N ATOM 477 NH2 ARG A 34 14.998 9.638 -1.494 1.00 0.00 N ATOM 0 H ARG A 34 9.386 9.989 2.112 1.00 0.00 H new ATOM 0 HA ARG A 34 9.962 7.537 3.128 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.998 7.974 0.760 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.296 9.141 0.923 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.724 7.169 1.807 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.453 6.129 1.196 1.00 0.00 H new ATOM 0 HD2 ARG A 34 13.129 6.317 -0.528 1.00 0.00 H new ATOM 0 HD3 ARG A 34 11.716 7.202 -1.067 1.00 0.00 H new ATOM 0 HE ARG A 34 13.153 9.195 0.116 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.035 6.639 -2.154 1.00 0.00 H new ATOM 0 HH12 ARG A 34 15.310 7.595 -2.915 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.794 10.417 -0.868 1.00 0.00 H new ATOM 0 HH22 ARG A 34 15.738 9.724 -2.190 1.00 0.00 H new ATOM 491 N GLN A 35 12.257 9.659 3.966 1.00 0.00 N ATOM 492 CA GLN A 35 13.464 9.851 4.760 1.00 0.00 C ATOM 493 C GLN A 35 13.277 9.311 6.175 1.00 0.00 C ATOM 494 O GLN A 35 13.951 8.365 6.582 1.00 0.00 O ATOM 495 CB GLN A 35 13.835 11.334 4.812 1.00 0.00 C ATOM 496 CG GLN A 35 15.178 11.602 5.473 1.00 0.00 C ATOM 497 CD GLN A 35 15.347 13.053 5.881 1.00 0.00 C ATOM 498 OE1 GLN A 35 15.124 13.414 7.038 1.00 0.00 O ATOM 499 NE2 GLN A 35 15.744 13.893 4.933 1.00 0.00 N ATOM 0 H GLN A 35 11.783 10.523 3.703 1.00 0.00 H new ATOM 0 HA GLN A 35 14.274 9.298 4.284 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.853 11.731 3.797 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.059 11.876 5.353 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.279 10.967 6.353 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.978 11.326 4.787 1.00 0.00 H new ATOM 0 HE21 GLN A 35 15.917 13.550 3.988 1.00 0.00 H new ATOM 0 HE22 GLN A 35 15.876 14.881 5.150 1.00 0.00 H new ATOM 508 N ASP A 36 12.359 9.919 6.917 1.00 0.00 N ATOM 509 CA ASP A 36 12.083 9.500 8.286 1.00 0.00 C ATOM 510 C ASP A 36 10.796 8.682 8.355 1.00 0.00 C ATOM 511 O ASP A 36 10.809 7.518 8.756 1.00 0.00 O ATOM 512 CB ASP A 36 11.976 10.718 9.204 1.00 0.00 C ATOM 513 CG ASP A 36 13.311 11.107 9.808 1.00 0.00 C ATOM 514 OD1 ASP A 36 13.997 10.218 10.356 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.672 12.299 9.731 1.00 0.00 O ATOM 0 H ASP A 36 11.793 10.704 6.594 1.00 0.00 H new ATOM 0 HA ASP A 36 12.910 8.874 8.621 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.577 11.561 8.640 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.267 10.505 10.004 1.00 0.00 H new ATOM 520 N PHE A 37 9.687 9.299 7.962 1.00 0.00 N ATOM 521 CA PHE A 37 8.392 8.629 7.981 1.00 0.00 C ATOM 522 C PHE A 37 8.537 7.154 7.618 1.00 0.00 C ATOM 523 O PHE A 37 8.242 6.273 8.425 1.00 0.00 O ATOM 524 CB PHE A 37 7.427 9.311 7.008 1.00 0.00 C ATOM 525 CG PHE A 37 6.667 10.453 7.621 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.314 11.632 7.958 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.307 10.349 7.860 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.618 12.685 8.523 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.605 11.398 8.423 1.00 0.00 C ATOM 530 CZ PHE A 37 5.262 12.567 8.756 1.00 0.00 C ATOM 0 H PHE A 37 9.659 10.262 7.626 1.00 0.00 H new ATOM 0 HA PHE A 37 7.990 8.699 8.992 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.989 9.678 6.149 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.718 8.572 6.634 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.374 11.729 7.777 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.789 9.437 7.603 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.134 13.598 8.782 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.544 11.304 8.602 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.716 13.387 9.198 1.00 0.00 H new ATOM 540 N LEU A 38 8.994 6.893 6.397 1.00 0.00 N ATOM 541 CA LEU A 38 9.179 5.525 5.926 1.00 0.00 C ATOM 542 C LEU A 38 10.520 5.370 5.216 1.00 0.00 C ATOM 543 O LEU A 38 10.648 5.618 4.017 1.00 0.00 O ATOM 544 CB LEU A 38 8.041 5.132 4.982 1.00 0.00 C ATOM 545 CG LEU A 38 6.624 5.308 5.530 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.641 5.557 4.397 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.210 4.086 6.338 1.00 0.00 C ATOM 0 H LEU A 38 9.243 7.611 5.716 1.00 0.00 H new ATOM 0 HA LEU A 38 9.169 4.864 6.793 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.132 5.722 4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.173 4.087 4.701 1.00 0.00 H new ATOM 0 HG LEU A 38 6.615 6.176 6.189 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.638 5.680 4.806 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.927 6.461 3.859 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.652 4.709 3.712 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.199 4.228 6.721 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.236 3.202 5.700 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.898 3.951 7.173 1.00 0.00 H new ATOM 559 N PRO A 39 11.545 4.948 5.972 1.00 0.00 N ATOM 560 CA PRO A 39 12.894 4.748 5.436 1.00 0.00 C ATOM 561 C PRO A 39 12.971 3.552 4.492 1.00 0.00 C ATOM 562 O PRO A 39 13.494 3.660 3.383 1.00 0.00 O ATOM 563 CB PRO A 39 13.739 4.495 6.687 1.00 0.00 C ATOM 564 CG PRO A 39 12.778 3.960 7.692 1.00 0.00 C ATOM 565 CD PRO A 39 11.465 4.634 7.409 1.00 0.00 C ATOM 0 HA PRO A 39 13.228 5.600 4.844 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.539 3.783 6.487 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.210 5.413 7.039 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.687 2.877 7.607 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.115 4.173 8.706 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.622 3.980 7.631 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.338 5.534 8.010 1.00 0.00 H new ATOM 573 N TRP A 40 12.447 2.417 4.939 1.00 0.00 N ATOM 574 CA TRP A 40 12.457 1.202 4.132 1.00 0.00 C ATOM 575 C TRP A 40 11.737 1.423 2.807 1.00 0.00 C ATOM 576 O TRP A 40 12.238 1.047 1.746 1.00 0.00 O ATOM 577 CB TRP A 40 11.801 0.052 4.898 1.00 0.00 C ATOM 578 CG TRP A 40 10.400 0.354 5.338 1.00 0.00 C ATOM 579 CD1 TRP A 40 9.259 0.199 4.604 1.00 0.00 C ATOM 580 CD2 TRP A 40 9.994 0.866 6.612 1.00 0.00 C ATOM 581 NE1 TRP A 40 8.167 0.583 5.345 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.592 0.995 6.581 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.678 1.225 7.777 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.864 1.470 7.669 1.00 0.00 C ATOM 585 CZ3 TRP A 40 9.955 1.696 8.856 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.560 1.814 8.797 1.00 0.00 C ATOM 0 H TRP A 40 12.010 2.312 5.855 1.00 0.00 H new ATOM 0 HA TRP A 40 13.495 0.944 3.921 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.792 -0.837 4.267 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.406 -0.184 5.773 1.00 0.00 H new ATOM 0 HD1 TRP A 40 9.220 -0.171 3.590 1.00 0.00 H new ATOM 0 HE1 TRP A 40 7.198 0.564 5.027 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.753 1.136 7.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.789 1.564 7.625 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.474 1.978 9.760 1.00 0.00 H new ATOM 0 HH2 TRP A 40 8.023 2.184 9.658 1.00 0.00 H new ATOM 597 N LYS A 41 10.559 2.034 2.873 1.00 0.00 N ATOM 598 CA LYS A 41 9.771 2.307 1.677 1.00 0.00 C ATOM 599 C LYS A 41 10.571 3.130 0.673 1.00 0.00 C ATOM 600 O LYS A 41 11.455 3.900 1.051 1.00 0.00 O ATOM 601 CB LYS A 41 8.484 3.048 2.049 1.00 0.00 C ATOM 602 CG LYS A 41 7.376 2.133 2.543 1.00 0.00 C ATOM 603 CD LYS A 41 6.787 1.309 1.411 1.00 0.00 C ATOM 604 CE LYS A 41 6.077 0.069 1.934 1.00 0.00 C ATOM 605 NZ LYS A 41 7.024 -1.055 2.171 1.00 0.00 N ATOM 0 H LYS A 41 10.129 2.350 3.742 1.00 0.00 H new ATOM 0 HA LYS A 41 9.515 1.353 1.215 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.708 3.783 2.822 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.128 3.599 1.179 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.768 1.468 3.312 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.590 2.729 3.007 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.085 1.919 0.843 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.580 1.013 0.724 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.561 0.311 2.863 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.316 -0.242 1.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.495 -1.949 2.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.706 -1.105 1.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.534 -0.897 3.064 1.00 0.00 H new ATOM 619 N SER A 42 10.255 2.962 -0.607 1.00 0.00 N ATOM 620 CA SER A 42 10.947 3.688 -1.666 1.00 0.00 C ATOM 621 C SER A 42 10.306 5.053 -1.897 1.00 0.00 C ATOM 622 O SER A 42 9.319 5.407 -1.251 1.00 0.00 O ATOM 623 CB SER A 42 10.930 2.878 -2.964 1.00 0.00 C ATOM 624 OG SER A 42 11.227 1.515 -2.717 1.00 0.00 O ATOM 0 H SER A 42 9.525 2.330 -0.936 1.00 0.00 H new ATOM 0 HA SER A 42 11.980 3.839 -1.354 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.951 2.961 -3.435 1.00 0.00 H new ATOM 0 HB3 SER A 42 11.656 3.291 -3.664 1.00 0.00 H new ATOM 0 HG SER A 42 11.208 1.018 -3.561 1.00 0.00 H new ATOM 630 N LEU A 43 10.877 5.818 -2.822 1.00 0.00 N ATOM 631 CA LEU A 43 10.362 7.146 -3.141 1.00 0.00 C ATOM 632 C LEU A 43 9.079 7.051 -3.960 1.00 0.00 C ATOM 633 O LEU A 43 8.032 7.560 -3.556 1.00 0.00 O ATOM 634 CB LEU A 43 11.413 7.951 -3.907 1.00 0.00 C ATOM 635 CG LEU A 43 11.247 9.471 -3.877 1.00 0.00 C ATOM 636 CD1 LEU A 43 9.971 9.883 -4.595 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.242 9.978 -2.443 1.00 0.00 C ATOM 0 H LEU A 43 11.696 5.542 -3.364 1.00 0.00 H new ATOM 0 HA LEU A 43 10.135 7.656 -2.205 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.395 7.705 -3.504 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.404 7.625 -4.947 1.00 0.00 H new ATOM 0 HG LEU A 43 12.093 9.920 -4.397 1.00 0.00 H new ATOM 0 HD11 LEU A 43 9.870 10.968 -4.563 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.015 9.553 -5.633 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.113 9.424 -4.104 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.123 11.061 -2.441 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.416 9.521 -1.898 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.184 9.715 -1.961 1.00 0.00 H new ATOM 649 N THR A 44 9.166 6.394 -5.113 1.00 0.00 N ATOM 650 CA THR A 44 8.013 6.232 -5.988 1.00 0.00 C ATOM 651 C THR A 44 6.941 5.369 -5.331 1.00 0.00 C ATOM 652 O THR A 44 5.766 5.733 -5.308 1.00 0.00 O ATOM 653 CB THR A 44 8.414 5.597 -7.333 1.00 0.00 C ATOM 654 OG1 THR A 44 9.738 6.006 -7.692 1.00 0.00 O ATOM 655 CG2 THR A 44 7.438 5.995 -8.431 1.00 0.00 C ATOM 0 H THR A 44 10.024 5.966 -5.462 1.00 0.00 H new ATOM 0 HA THR A 44 7.612 7.229 -6.170 1.00 0.00 H new ATOM 0 HB THR A 44 8.388 4.513 -7.221 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.986 5.597 -8.547 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.741 5.535 -9.372 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.436 5.656 -8.168 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.437 7.079 -8.541 1.00 0.00 H new ATOM 663 N SER A 45 7.354 4.224 -4.798 1.00 0.00 N ATOM 664 CA SER A 45 6.428 3.307 -4.142 1.00 0.00 C ATOM 665 C SER A 45 5.376 4.074 -3.348 1.00 0.00 C ATOM 666 O SER A 45 4.175 3.882 -3.539 1.00 0.00 O ATOM 667 CB SER A 45 7.189 2.355 -3.218 1.00 0.00 C ATOM 668 OG SER A 45 6.448 1.169 -2.987 1.00 0.00 O ATOM 0 H SER A 45 8.324 3.909 -4.807 1.00 0.00 H new ATOM 0 HA SER A 45 5.923 2.726 -4.913 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.153 2.105 -3.662 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.394 2.850 -2.269 1.00 0.00 H new ATOM 0 HG SER A 45 6.956 0.576 -2.395 1.00 0.00 H new ATOM 674 N ILE A 46 5.836 4.945 -2.455 1.00 0.00 N ATOM 675 CA ILE A 46 4.936 5.741 -1.631 1.00 0.00 C ATOM 676 C ILE A 46 4.023 6.607 -2.494 1.00 0.00 C ATOM 677 O ILE A 46 2.866 6.846 -2.144 1.00 0.00 O ATOM 678 CB ILE A 46 5.715 6.648 -0.659 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.516 5.800 0.331 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.761 7.575 0.079 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.639 6.559 1.005 1.00 0.00 C ATOM 0 H ILE A 46 6.827 5.117 -2.284 1.00 0.00 H new ATOM 0 HA ILE A 46 4.332 5.039 -1.055 1.00 0.00 H new ATOM 0 HB ILE A 46 6.412 7.259 -1.233 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.841 5.412 1.094 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.933 4.940 -0.193 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.326 8.210 0.762 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.230 8.198 -0.640 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.043 6.982 0.645 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.164 5.897 1.693 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.335 6.924 0.250 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.227 7.403 1.558 1.00 0.00 H new ATOM 693 N ILE A 47 4.549 7.071 -3.622 1.00 0.00 N ATOM 694 CA ILE A 47 3.781 7.906 -4.536 1.00 0.00 C ATOM 695 C ILE A 47 2.608 7.135 -5.131 1.00 0.00 C ATOM 696 O ILE A 47 1.463 7.581 -5.068 1.00 0.00 O ATOM 697 CB ILE A 47 4.659 8.446 -5.679 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.818 9.271 -5.115 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.826 9.281 -6.639 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.899 9.567 -6.131 1.00 0.00 C ATOM 0 H ILE A 47 5.505 6.883 -3.925 1.00 0.00 H new ATOM 0 HA ILE A 47 3.402 8.746 -3.953 1.00 0.00 H new ATOM 0 HB ILE A 47 5.073 7.601 -6.229 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.428 10.212 -4.726 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.258 8.736 -4.273 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.462 9.655 -7.441 1.00 0.00 H new ATOM 0 HG22 ILE A 47 3.032 8.665 -7.062 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.386 10.122 -6.102 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.688 10.155 -5.662 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.316 8.631 -6.502 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.473 10.129 -6.962 1.00 0.00 H new ATOM 712 N GLU A 48 2.902 5.974 -5.708 1.00 0.00 N ATOM 713 CA GLU A 48 1.870 5.140 -6.315 1.00 0.00 C ATOM 714 C GLU A 48 0.565 5.234 -5.531 1.00 0.00 C ATOM 715 O GLU A 48 -0.506 5.426 -6.108 1.00 0.00 O ATOM 716 CB GLU A 48 2.334 3.683 -6.380 1.00 0.00 C ATOM 717 CG GLU A 48 3.372 3.423 -7.459 1.00 0.00 C ATOM 718 CD GLU A 48 3.921 2.010 -7.413 1.00 0.00 C ATOM 719 OE1 GLU A 48 4.893 1.776 -6.664 1.00 0.00 O ATOM 720 OE2 GLU A 48 3.380 1.139 -8.124 1.00 0.00 O ATOM 0 H GLU A 48 3.845 5.590 -5.768 1.00 0.00 H new ATOM 0 HA GLU A 48 1.693 5.504 -7.327 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.748 3.399 -5.413 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.470 3.043 -6.557 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.927 3.604 -8.437 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.193 4.131 -7.346 1.00 0.00 H new ATOM 727 N TYR A 49 0.661 5.097 -4.214 1.00 0.00 N ATOM 728 CA TYR A 49 -0.513 5.163 -3.351 1.00 0.00 C ATOM 729 C TYR A 49 -1.176 6.534 -3.438 1.00 0.00 C ATOM 730 O TYR A 49 -2.398 6.640 -3.543 1.00 0.00 O ATOM 731 CB TYR A 49 -0.124 4.864 -1.902 1.00 0.00 C ATOM 732 CG TYR A 49 -1.295 4.472 -1.029 1.00 0.00 C ATOM 733 CD1 TYR A 49 -2.157 5.435 -0.518 1.00 0.00 C ATOM 734 CD2 TYR A 49 -1.538 3.141 -0.716 1.00 0.00 C ATOM 735 CE1 TYR A 49 -3.228 5.081 0.281 1.00 0.00 C ATOM 736 CE2 TYR A 49 -2.607 2.779 0.081 1.00 0.00 C ATOM 737 CZ TYR A 49 -3.449 3.752 0.576 1.00 0.00 C ATOM 738 OH TYR A 49 -4.514 3.395 1.372 1.00 0.00 O ATOM 0 H TYR A 49 1.539 4.940 -3.720 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.226 4.412 -3.692 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.612 4.060 -1.891 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.358 5.743 -1.475 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.987 6.476 -0.749 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.880 2.376 -1.102 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -3.888 5.841 0.672 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.782 1.739 0.315 1.00 0.00 H new ATOM 0 HH TYR A 49 -4.528 2.421 1.482 1.00 0.00 H new ATOM 748 N TYR A 50 -0.361 7.583 -3.394 1.00 0.00 N ATOM 749 CA TYR A 50 -0.867 8.948 -3.466 1.00 0.00 C ATOM 750 C TYR A 50 -1.793 9.123 -4.666 1.00 0.00 C ATOM 751 O TYR A 50 -2.877 9.695 -4.550 1.00 0.00 O ATOM 752 CB TYR A 50 0.293 9.940 -3.554 1.00 0.00 C ATOM 753 CG TYR A 50 -0.142 11.356 -3.859 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.204 11.938 -3.179 1.00 0.00 C ATOM 755 CD2 TYR A 50 0.508 12.111 -4.827 1.00 0.00 C ATOM 756 CE1 TYR A 50 -1.607 13.231 -3.455 1.00 0.00 C ATOM 757 CE2 TYR A 50 0.114 13.404 -5.108 1.00 0.00 C ATOM 758 CZ TYR A 50 -0.944 13.960 -4.420 1.00 0.00 C ATOM 759 OH TYR A 50 -1.340 15.248 -4.697 1.00 0.00 O ATOM 0 H TYR A 50 0.653 7.513 -3.309 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.437 9.146 -2.558 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.839 9.932 -2.611 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.986 9.608 -4.327 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.724 11.370 -2.421 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.336 11.679 -5.369 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.436 13.668 -2.918 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.632 13.977 -5.863 1.00 0.00 H new ATOM 0 HH TYR A 50 -0.769 15.622 -5.400 1.00 0.00 H new