USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 369 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 : P 9 THR OG1 : rot 180:sc= 0.336 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 12 GLN : amide:sc= 0.875 X(o=0.87,f=0.96) USER MOD Single : P 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 19 THR OG1 : rot 180:sc= 0.397 USER MOD Single : P 21 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : P 23 ASN : amide:sc= 0.182 X(o=0.18,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl 172:sc= 0 (180deg=-0.0273) USER MOD Single : P 29 SER OG : rot 180:sc=0.000993 USER MOD Single : P 30 THR OG1 : rot 180:sc= 0 USER MOD Single : P 38 THR OG1 : rot -71:sc= 1.27 USER MOD Single : P 39 ASN : amide:sc= -0.0114 K(o=-0.011,f=-0.94) USER MOD Single : P 41 THR OG1 : rot -90:sc= 0.888 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 0 X(o=0,f=-0.0097) USER MOD ----------------------------------------------------------------- ATOM 178 N THR P 9 -1.448 -10.761 2.835 1.00 0.00 N ATOM 179 CA THR P 9 -1.629 -11.816 1.818 1.00 0.00 C ATOM 180 C THR P 9 -0.587 -11.713 0.701 1.00 0.00 C ATOM 181 O THR P 9 -0.002 -10.651 0.472 1.00 0.00 O ATOM 182 CB THR P 9 -3.041 -11.823 1.204 1.00 0.00 C ATOM 183 OG1 THR P 9 -3.209 -10.738 0.318 1.00 0.00 O ATOM 184 CG2 THR P 9 -4.158 -11.769 2.245 1.00 0.00 C ATOM 0 HA THR P 9 -1.491 -12.757 2.350 1.00 0.00 H new ATOM 0 HB THR P 9 -3.119 -12.772 0.674 1.00 0.00 H new ATOM 0 HG1 THR P 9 -4.112 -10.763 -0.062 1.00 0.00 H new ATOM 0 HG21 THR P 9 -5.125 -11.777 1.742 1.00 0.00 H new ATOM 0 HG22 THR P 9 -4.084 -12.635 2.903 1.00 0.00 H new ATOM 0 HG23 THR P 9 -4.063 -10.857 2.834 1.00 0.00 H new ATOM 192 N SER P 10 -0.388 -12.793 -0.061 1.00 0.00 N ATOM 193 CA SER P 10 0.479 -12.784 -1.250 1.00 0.00 C ATOM 194 C SER P 10 0.033 -11.745 -2.289 1.00 0.00 C ATOM 195 O SER P 10 0.874 -11.127 -2.939 1.00 0.00 O ATOM 196 CB SER P 10 0.501 -14.173 -1.902 1.00 0.00 C ATOM 197 OG SER P 10 0.850 -15.167 -0.948 1.00 0.00 O ATOM 0 H SER P 10 -0.821 -13.697 0.126 1.00 0.00 H new ATOM 0 HA SER P 10 1.479 -12.513 -0.911 1.00 0.00 H new ATOM 0 HB2 SER P 10 -0.477 -14.397 -2.327 1.00 0.00 H new ATOM 0 HB3 SER P 10 1.216 -14.183 -2.725 1.00 0.00 H new ATOM 0 HG SER P 10 0.858 -16.047 -1.380 1.00 0.00 H new ATOM 203 N GLN P 11 -1.278 -11.495 -2.409 1.00 0.00 N ATOM 204 CA GLN P 11 -1.840 -10.476 -3.304 1.00 0.00 C ATOM 205 C GLN P 11 -1.552 -9.049 -2.805 1.00 0.00 C ATOM 206 O GLN P 11 -1.156 -8.198 -3.602 1.00 0.00 O ATOM 207 CB GLN P 11 -3.351 -10.700 -3.480 1.00 0.00 C ATOM 208 CG GLN P 11 -3.672 -12.027 -4.189 1.00 0.00 C ATOM 209 CD GLN P 11 -5.174 -12.210 -4.399 1.00 0.00 C ATOM 210 OE1 GLN P 11 -5.859 -12.889 -3.643 1.00 0.00 O ATOM 211 NE2 GLN P 11 -5.753 -11.611 -5.421 1.00 0.00 N ATOM 0 H GLN P 11 -1.987 -12.002 -1.880 1.00 0.00 H new ATOM 0 HA GLN P 11 -1.352 -10.579 -4.273 1.00 0.00 H new ATOM 0 HB2 GLN P 11 -3.833 -10.688 -2.502 1.00 0.00 H new ATOM 0 HB3 GLN P 11 -3.773 -9.874 -4.053 1.00 0.00 H new ATOM 0 HG2 GLN P 11 -3.164 -12.056 -5.153 1.00 0.00 H new ATOM 0 HG3 GLN P 11 -3.284 -12.857 -3.599 1.00 0.00 H new ATOM 0 HE21 GLN P 11 -5.198 -11.042 -6.060 1.00 0.00 H new ATOM 0 HE22 GLN P 11 -6.756 -11.717 -5.573 1.00 0.00 H new ATOM 220 N GLN P 12 -1.674 -8.791 -1.496 1.00 0.00 N ATOM 221 CA GLN P 12 -1.291 -7.505 -0.896 1.00 0.00 C ATOM 222 C GLN P 12 0.206 -7.229 -1.081 1.00 0.00 C ATOM 223 O GLN P 12 0.578 -6.161 -1.562 1.00 0.00 O ATOM 224 CB GLN P 12 -1.634 -7.481 0.600 1.00 0.00 C ATOM 225 CG GLN P 12 -3.137 -7.378 0.877 1.00 0.00 C ATOM 226 CD GLN P 12 -3.416 -7.360 2.378 1.00 0.00 C ATOM 227 OE1 GLN P 12 -3.055 -8.266 3.119 1.00 0.00 O ATOM 228 NE2 GLN P 12 -4.039 -6.321 2.888 1.00 0.00 N ATOM 0 H GLN P 12 -2.040 -9.466 -0.824 1.00 0.00 H new ATOM 0 HA GLN P 12 -1.856 -6.726 -1.407 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.247 -8.386 1.069 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.127 -6.637 1.068 1.00 0.00 H new ATOM 0 HG2 GLN P 12 -3.534 -6.472 0.419 1.00 0.00 H new ATOM 0 HG3 GLN P 12 -3.654 -8.220 0.417 1.00 0.00 H new ATOM 0 HE21 GLN P 12 -4.344 -5.561 2.280 1.00 0.00 H new ATOM 0 HE22 GLN P 12 -4.217 -6.275 3.891 1.00 0.00 H new ATOM 237 N LEU P 13 1.066 -8.201 -0.759 1.00 0.00 N ATOM 238 CA LEU P 13 2.524 -8.072 -0.872 1.00 0.00 C ATOM 239 C LEU P 13 2.972 -7.856 -2.330 1.00 0.00 C ATOM 240 O LEU P 13 3.838 -7.017 -2.588 1.00 0.00 O ATOM 241 CB LEU P 13 3.180 -9.321 -0.251 1.00 0.00 C ATOM 242 CG LEU P 13 2.980 -9.443 1.275 1.00 0.00 C ATOM 243 CD1 LEU P 13 3.426 -10.820 1.762 1.00 0.00 C ATOM 244 CD2 LEU P 13 3.767 -8.381 2.045 1.00 0.00 C ATOM 0 H LEU P 13 0.766 -9.111 -0.408 1.00 0.00 H new ATOM 0 HA LEU P 13 2.848 -7.186 -0.326 1.00 0.00 H new ATOM 0 HB2 LEU P 13 2.773 -10.210 -0.733 1.00 0.00 H new ATOM 0 HB3 LEU P 13 4.248 -9.303 -0.467 1.00 0.00 H new ATOM 0 HG LEU P 13 1.916 -9.297 1.464 1.00 0.00 H new ATOM 0 HD11 LEU P 13 3.279 -10.890 2.840 1.00 0.00 H new ATOM 0 HD12 LEU P 13 2.837 -11.590 1.264 1.00 0.00 H new ATOM 0 HD13 LEU P 13 4.481 -10.964 1.530 1.00 0.00 H new ATOM 0 HD21 LEU P 13 3.596 -8.505 3.114 1.00 0.00 H new ATOM 0 HD22 LEU P 13 4.830 -8.491 1.832 1.00 0.00 H new ATOM 0 HD23 LEU P 13 3.436 -7.389 1.738 1.00 0.00 H new ATOM 256 N GLN P 14 2.342 -8.547 -3.287 1.00 0.00 N ATOM 257 CA GLN P 14 2.586 -8.355 -4.720 1.00 0.00 C ATOM 258 C GLN P 14 2.136 -6.967 -5.206 1.00 0.00 C ATOM 259 O GLN P 14 2.863 -6.330 -5.965 1.00 0.00 O ATOM 260 CB GLN P 14 1.894 -9.487 -5.499 1.00 0.00 C ATOM 261 CG GLN P 14 2.169 -9.436 -7.009 1.00 0.00 C ATOM 262 CD GLN P 14 1.575 -10.648 -7.726 1.00 0.00 C ATOM 263 OE1 GLN P 14 2.261 -11.603 -8.070 1.00 0.00 O ATOM 264 NE2 GLN P 14 0.280 -10.671 -7.970 1.00 0.00 N ATOM 0 H GLN P 14 1.642 -9.261 -3.086 1.00 0.00 H new ATOM 0 HA GLN P 14 3.660 -8.397 -4.903 1.00 0.00 H new ATOM 0 HB2 GLN P 14 2.229 -10.447 -5.107 1.00 0.00 H new ATOM 0 HB3 GLN P 14 0.819 -9.432 -5.330 1.00 0.00 H new ATOM 0 HG2 GLN P 14 1.747 -8.522 -7.426 1.00 0.00 H new ATOM 0 HG3 GLN P 14 3.244 -9.399 -7.183 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -0.306 -9.884 -7.690 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -0.136 -11.476 -8.439 1.00 0.00 H new ATOM 273 N GLU P 15 0.980 -6.461 -4.764 1.00 0.00 N ATOM 274 CA GLU P 15 0.482 -5.140 -5.176 1.00 0.00 C ATOM 275 C GLU P 15 1.256 -3.981 -4.517 1.00 0.00 C ATOM 276 O GLU P 15 1.509 -2.968 -5.167 1.00 0.00 O ATOM 277 CB GLU P 15 -1.028 -5.052 -4.903 1.00 0.00 C ATOM 278 CG GLU P 15 -1.709 -3.850 -5.579 1.00 0.00 C ATOM 279 CD GLU P 15 -1.654 -3.931 -7.119 1.00 0.00 C ATOM 280 OE1 GLU P 15 -2.380 -4.762 -7.715 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.895 -3.151 -7.744 1.00 0.00 O ATOM 0 H GLU P 15 0.365 -6.951 -4.114 1.00 0.00 H new ATOM 0 HA GLU P 15 0.653 -5.032 -6.247 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.505 -5.970 -5.248 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.191 -4.993 -3.827 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -2.749 -3.798 -5.258 1.00 0.00 H new ATOM 0 HG3 GLU P 15 -1.227 -2.930 -5.249 1.00 0.00 H new ATOM 288 N LEU P 16 1.709 -4.140 -3.267 1.00 0.00 N ATOM 289 CA LEU P 16 2.611 -3.193 -2.595 1.00 0.00 C ATOM 290 C LEU P 16 3.963 -3.099 -3.330 1.00 0.00 C ATOM 291 O LEU P 16 4.452 -1.999 -3.593 1.00 0.00 O ATOM 292 CB LEU P 16 2.803 -3.618 -1.125 1.00 0.00 C ATOM 293 CG LEU P 16 1.573 -3.411 -0.218 1.00 0.00 C ATOM 294 CD1 LEU P 16 1.720 -4.220 1.072 1.00 0.00 C ATOM 295 CD2 LEU P 16 1.394 -1.944 0.180 1.00 0.00 C ATOM 0 H LEU P 16 1.457 -4.939 -2.686 1.00 0.00 H new ATOM 0 HA LEU P 16 2.162 -2.200 -2.617 1.00 0.00 H new ATOM 0 HB2 LEU P 16 3.079 -4.672 -1.101 1.00 0.00 H new ATOM 0 HB3 LEU P 16 3.641 -3.059 -0.708 1.00 0.00 H new ATOM 0 HG LEU P 16 0.707 -3.740 -0.792 1.00 0.00 H new ATOM 0 HD11 LEU P 16 0.844 -4.063 1.702 1.00 0.00 H new ATOM 0 HD12 LEU P 16 1.808 -5.279 0.829 1.00 0.00 H new ATOM 0 HD13 LEU P 16 2.613 -3.895 1.606 1.00 0.00 H new ATOM 0 HD21 LEU P 16 0.516 -1.845 0.818 1.00 0.00 H new ATOM 0 HD22 LEU P 16 2.277 -1.604 0.721 1.00 0.00 H new ATOM 0 HD23 LEU P 16 1.262 -1.337 -0.716 1.00 0.00 H new ATOM 307 N GLU P 17 4.536 -4.236 -3.743 1.00 0.00 N ATOM 308 CA GLU P 17 5.756 -4.276 -4.563 1.00 0.00 C ATOM 309 C GLU P 17 5.535 -3.687 -5.964 1.00 0.00 C ATOM 310 O GLU P 17 6.340 -2.874 -6.422 1.00 0.00 O ATOM 311 CB GLU P 17 6.284 -5.719 -4.614 1.00 0.00 C ATOM 312 CG GLU P 17 7.574 -5.843 -5.433 1.00 0.00 C ATOM 313 CD GLU P 17 8.242 -7.212 -5.210 1.00 0.00 C ATOM 314 OE1 GLU P 17 9.074 -7.318 -4.275 1.00 0.00 O ATOM 315 OE2 GLU P 17 7.952 -8.172 -5.963 1.00 0.00 O ATOM 0 H GLU P 17 4.166 -5.159 -3.517 1.00 0.00 H new ATOM 0 HA GLU P 17 6.512 -3.643 -4.098 1.00 0.00 H new ATOM 0 HB2 GLU P 17 6.466 -6.072 -3.599 1.00 0.00 H new ATOM 0 HB3 GLU P 17 5.520 -6.367 -5.044 1.00 0.00 H new ATOM 0 HG2 GLU P 17 7.350 -5.712 -6.492 1.00 0.00 H new ATOM 0 HG3 GLU P 17 8.265 -5.048 -5.152 1.00 0.00 H new ATOM 322 N ALA P 18 4.424 -4.023 -6.626 1.00 0.00 N ATOM 323 CA ALA P 18 4.080 -3.472 -7.933 1.00 0.00 C ATOM 324 C ALA P 18 3.885 -1.949 -7.874 1.00 0.00 C ATOM 325 O ALA P 18 4.401 -1.236 -8.731 1.00 0.00 O ATOM 326 CB ALA P 18 2.833 -4.184 -8.468 1.00 0.00 C ATOM 0 H ALA P 18 3.738 -4.687 -6.267 1.00 0.00 H new ATOM 0 HA ALA P 18 4.908 -3.647 -8.620 1.00 0.00 H new ATOM 0 HB1 ALA P 18 2.572 -3.776 -9.444 1.00 0.00 H new ATOM 0 HB2 ALA P 18 3.036 -5.251 -8.563 1.00 0.00 H new ATOM 0 HB3 ALA P 18 2.003 -4.032 -7.778 1.00 0.00 H new ATOM 332 N THR P 19 3.213 -1.415 -6.847 1.00 0.00 N ATOM 333 CA THR P 19 2.987 0.033 -6.726 1.00 0.00 C ATOM 334 C THR P 19 4.257 0.802 -6.341 1.00 0.00 C ATOM 335 O THR P 19 4.446 1.925 -6.809 1.00 0.00 O ATOM 336 CB THR P 19 1.764 0.343 -5.847 1.00 0.00 C ATOM 337 OG1 THR P 19 1.042 1.410 -6.426 1.00 0.00 O ATOM 338 CG2 THR P 19 2.039 0.669 -4.385 1.00 0.00 C ATOM 0 H THR P 19 2.815 -1.964 -6.085 1.00 0.00 H new ATOM 0 HA THR P 19 2.737 0.410 -7.718 1.00 0.00 H new ATOM 0 HB THR P 19 1.200 -0.589 -5.821 1.00 0.00 H new ATOM 0 HG1 THR P 19 0.259 1.613 -5.873 1.00 0.00 H new ATOM 0 HG21 THR P 19 1.097 0.868 -3.873 1.00 0.00 H new ATOM 0 HG22 THR P 19 2.538 -0.177 -3.911 1.00 0.00 H new ATOM 0 HG23 THR P 19 2.679 1.549 -4.323 1.00 0.00 H new ATOM 346 N PHE P 20 5.183 0.187 -5.593 1.00 0.00 N ATOM 347 CA PHE P 20 6.529 0.734 -5.367 1.00 0.00 C ATOM 348 C PHE P 20 7.340 0.792 -6.677 1.00 0.00 C ATOM 349 O PHE P 20 8.020 1.785 -6.940 1.00 0.00 O ATOM 350 CB PHE P 20 7.247 -0.108 -4.299 1.00 0.00 C ATOM 351 CG PHE P 20 8.682 0.312 -4.029 1.00 0.00 C ATOM 352 CD1 PHE P 20 8.955 1.428 -3.214 1.00 0.00 C ATOM 353 CD2 PHE P 20 9.751 -0.406 -4.601 1.00 0.00 C ATOM 354 CE1 PHE P 20 10.283 1.824 -2.972 1.00 0.00 C ATOM 355 CE2 PHE P 20 11.079 -0.010 -4.361 1.00 0.00 C ATOM 356 CZ PHE P 20 11.344 1.105 -3.548 1.00 0.00 C ATOM 0 H PHE P 20 5.020 -0.705 -5.127 1.00 0.00 H new ATOM 0 HA PHE P 20 6.439 1.759 -5.008 1.00 0.00 H new ATOM 0 HB2 PHE P 20 6.683 -0.050 -3.368 1.00 0.00 H new ATOM 0 HB3 PHE P 20 7.240 -1.152 -4.611 1.00 0.00 H new ATOM 0 HD1 PHE P 20 8.140 1.983 -2.772 1.00 0.00 H new ATOM 0 HD2 PHE P 20 9.550 -1.264 -5.226 1.00 0.00 H new ATOM 0 HE1 PHE P 20 10.487 2.679 -2.345 1.00 0.00 H new ATOM 0 HE2 PHE P 20 11.895 -0.563 -4.802 1.00 0.00 H new ATOM 0 HZ PHE P 20 12.364 1.410 -3.366 1.00 0.00 H new ATOM 366 N GLN P 21 7.223 -0.227 -7.537 1.00 0.00 N ATOM 367 CA GLN P 21 7.864 -0.259 -8.861 1.00 0.00 C ATOM 368 C GLN P 21 7.228 0.730 -9.862 1.00 0.00 C ATOM 369 O GLN P 21 7.951 1.339 -10.655 1.00 0.00 O ATOM 370 CB GLN P 21 7.841 -1.696 -9.407 1.00 0.00 C ATOM 371 CG GLN P 21 8.821 -2.616 -8.656 1.00 0.00 C ATOM 372 CD GLN P 21 8.720 -4.088 -9.065 1.00 0.00 C ATOM 373 OE1 GLN P 21 7.893 -4.510 -9.864 1.00 0.00 O ATOM 374 NE2 GLN P 21 9.576 -4.937 -8.534 1.00 0.00 N ATOM 0 H GLN P 21 6.675 -1.063 -7.333 1.00 0.00 H new ATOM 0 HA GLN P 21 8.897 0.067 -8.737 1.00 0.00 H new ATOM 0 HB2 GLN P 21 6.831 -2.098 -9.325 1.00 0.00 H new ATOM 0 HB3 GLN P 21 8.095 -1.685 -10.467 1.00 0.00 H new ATOM 0 HG2 GLN P 21 9.839 -2.268 -8.832 1.00 0.00 H new ATOM 0 HG3 GLN P 21 8.636 -2.532 -7.585 1.00 0.00 H new ATOM 0 HE21 GLN P 21 10.273 -4.608 -7.866 1.00 0.00 H new ATOM 0 HE22 GLN P 21 9.541 -5.924 -8.790 1.00 0.00 H new ATOM 383 N ARG P 22 5.902 0.945 -9.808 1.00 0.00 N ATOM 384 CA ARG P 22 5.193 1.971 -10.605 1.00 0.00 C ATOM 385 C ARG P 22 5.532 3.399 -10.161 1.00 0.00 C ATOM 386 O ARG P 22 5.677 4.279 -11.010 1.00 0.00 O ATOM 387 CB ARG P 22 3.667 1.761 -10.539 1.00 0.00 C ATOM 388 CG ARG P 22 3.170 0.532 -11.321 1.00 0.00 C ATOM 389 CD ARG P 22 1.634 0.432 -11.352 1.00 0.00 C ATOM 390 NE ARG P 22 1.028 0.367 -10.003 1.00 0.00 N ATOM 391 CZ ARG P 22 0.452 -0.669 -9.419 1.00 0.00 C ATOM 392 NH1 ARG P 22 0.378 -1.859 -9.935 1.00 0.00 N ATOM 393 NH2 ARG P 22 -0.087 -0.558 -8.247 1.00 0.00 N ATOM 0 H ARG P 22 5.282 0.406 -9.203 1.00 0.00 H new ATOM 0 HA ARG P 22 5.535 1.851 -11.633 1.00 0.00 H new ATOM 0 HB2 ARG P 22 3.369 1.660 -9.495 1.00 0.00 H new ATOM 0 HB3 ARG P 22 3.171 2.651 -10.927 1.00 0.00 H new ATOM 0 HG2 ARG P 22 3.548 0.578 -12.342 1.00 0.00 H new ATOM 0 HG3 ARG P 22 3.580 -0.371 -10.870 1.00 0.00 H new ATOM 0 HD2 ARG P 22 1.231 1.294 -11.884 1.00 0.00 H new ATOM 0 HD3 ARG P 22 1.345 -0.455 -11.916 1.00 0.00 H new ATOM 0 HE ARG P 22 1.059 1.228 -9.457 1.00 0.00 H new ATOM 0 HH11 ARG P 22 0.782 -2.043 -10.853 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -0.084 -2.610 -9.422 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -0.071 0.339 -7.761 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -0.528 -1.367 -7.810 1.00 0.00 H new ATOM 407 N ASN P 23 5.652 3.635 -8.851 1.00 0.00 N ATOM 408 CA ASN P 23 5.862 4.957 -8.256 1.00 0.00 C ATOM 409 C ASN P 23 6.830 4.892 -7.054 1.00 0.00 C ATOM 410 O ASN P 23 6.405 4.826 -5.895 1.00 0.00 O ATOM 411 CB ASN P 23 4.477 5.541 -7.898 1.00 0.00 C ATOM 412 CG ASN P 23 4.543 7.012 -7.514 1.00 0.00 C ATOM 413 OD1 ASN P 23 4.161 7.894 -8.269 1.00 0.00 O ATOM 414 ND2 ASN P 23 5.043 7.328 -6.343 1.00 0.00 N ATOM 0 H ASN P 23 5.604 2.890 -8.156 1.00 0.00 H new ATOM 0 HA ASN P 23 6.349 5.624 -8.967 1.00 0.00 H new ATOM 0 HB2 ASN P 23 3.806 5.421 -8.748 1.00 0.00 H new ATOM 0 HB3 ASN P 23 4.050 4.973 -7.072 1.00 0.00 H new ATOM 0 HD21 ASN P 23 5.112 8.307 -6.065 1.00 0.00 H new ATOM 0 HD22 ASN P 23 5.363 6.595 -5.710 1.00 0.00 H new ATOM 421 N ARG P 24 8.140 4.968 -7.328 1.00 0.00 N ATOM 422 CA ARG P 24 9.187 5.140 -6.301 1.00 0.00 C ATOM 423 C ARG P 24 9.078 6.495 -5.584 1.00 0.00 C ATOM 424 O ARG P 24 8.507 7.445 -6.124 1.00 0.00 O ATOM 425 CB ARG P 24 10.589 4.905 -6.899 1.00 0.00 C ATOM 426 CG ARG P 24 10.948 5.845 -8.062 1.00 0.00 C ATOM 427 CD ARG P 24 12.400 5.628 -8.505 1.00 0.00 C ATOM 428 NE ARG P 24 12.783 6.574 -9.572 1.00 0.00 N ATOM 429 CZ ARG P 24 13.969 6.684 -10.143 1.00 0.00 C ATOM 430 NH1 ARG P 24 14.973 5.922 -9.810 1.00 0.00 N ATOM 431 NH2 ARG P 24 14.173 7.574 -11.072 1.00 0.00 N ATOM 0 H ARG P 24 8.510 4.912 -8.277 1.00 0.00 H new ATOM 0 HA ARG P 24 9.027 4.380 -5.536 1.00 0.00 H new ATOM 0 HB2 ARG P 24 11.332 5.023 -6.110 1.00 0.00 H new ATOM 0 HB3 ARG P 24 10.654 3.874 -7.247 1.00 0.00 H new ATOM 0 HG2 ARG P 24 10.276 5.667 -8.901 1.00 0.00 H new ATOM 0 HG3 ARG P 24 10.807 6.881 -7.755 1.00 0.00 H new ATOM 0 HD2 ARG P 24 13.065 5.752 -7.651 1.00 0.00 H new ATOM 0 HD3 ARG P 24 12.525 4.605 -8.861 1.00 0.00 H new ATOM 0 HE ARG P 24 12.056 7.209 -9.903 1.00 0.00 H new ATOM 0 HH11 ARG P 24 14.857 5.212 -9.087 1.00 0.00 H new ATOM 0 HH12 ARG P 24 15.875 6.036 -10.273 1.00 0.00 H new ATOM 0 HH21 ARG P 24 13.415 8.191 -11.362 1.00 0.00 H new ATOM 0 HH22 ARG P 24 15.091 7.654 -11.509 1.00 0.00 H new ATOM 445 N TYR P 25 9.629 6.579 -4.371 1.00 0.00 N ATOM 446 CA TYR P 25 9.549 7.747 -3.474 1.00 0.00 C ATOM 447 C TYR P 25 8.115 8.328 -3.297 1.00 0.00 C ATOM 448 O TYR P 25 7.915 9.532 -3.493 1.00 0.00 O ATOM 449 CB TYR P 25 10.577 8.812 -3.907 1.00 0.00 C ATOM 450 CG TYR P 25 12.017 8.341 -4.026 1.00 0.00 C ATOM 451 CD1 TYR P 25 12.831 8.264 -2.878 1.00 0.00 C ATOM 452 CD2 TYR P 25 12.559 8.043 -5.292 1.00 0.00 C ATOM 453 CE1 TYR P 25 14.190 7.908 -2.997 1.00 0.00 C ATOM 454 CE2 TYR P 25 13.917 7.689 -5.414 1.00 0.00 C ATOM 455 CZ TYR P 25 14.739 7.630 -4.269 1.00 0.00 C ATOM 456 OH TYR P 25 16.058 7.323 -4.401 1.00 0.00 O ATOM 0 H TYR P 25 10.164 5.810 -3.966 1.00 0.00 H new ATOM 0 HA TYR P 25 9.807 7.397 -2.475 1.00 0.00 H new ATOM 0 HB2 TYR P 25 10.267 9.216 -4.871 1.00 0.00 H new ATOM 0 HB3 TYR P 25 10.543 9.633 -3.191 1.00 0.00 H new ATOM 0 HD1 TYR P 25 12.413 8.478 -1.905 1.00 0.00 H new ATOM 0 HD2 TYR P 25 11.932 8.086 -6.170 1.00 0.00 H new ATOM 0 HE1 TYR P 25 14.812 7.848 -2.116 1.00 0.00 H new ATOM 0 HE2 TYR P 25 14.330 7.462 -6.386 1.00 0.00 H new ATOM 0 HH TYR P 25 16.263 7.160 -5.345 1.00 0.00 H new ATOM 466 N PRO P 26 7.093 7.511 -2.953 1.00 0.00 N ATOM 467 CA PRO P 26 5.713 7.984 -2.802 1.00 0.00 C ATOM 468 C PRO P 26 5.549 8.933 -1.605 1.00 0.00 C ATOM 469 O PRO P 26 6.155 8.733 -0.547 1.00 0.00 O ATOM 470 CB PRO P 26 4.861 6.721 -2.649 1.00 0.00 C ATOM 471 CG PRO P 26 5.823 5.724 -2.010 1.00 0.00 C ATOM 472 CD PRO P 26 7.174 6.094 -2.617 1.00 0.00 C ATOM 0 HA PRO P 26 5.404 8.573 -3.665 1.00 0.00 H new ATOM 0 HB2 PRO P 26 3.989 6.898 -2.020 1.00 0.00 H new ATOM 0 HB3 PRO P 26 4.493 6.365 -3.611 1.00 0.00 H new ATOM 0 HG2 PRO P 26 5.832 5.815 -0.924 1.00 0.00 H new ATOM 0 HG3 PRO P 26 5.547 4.695 -2.241 1.00 0.00 H new ATOM 0 HD2 PRO P 26 7.983 5.907 -1.911 1.00 0.00 H new ATOM 0 HD3 PRO P 26 7.380 5.495 -3.504 1.00 0.00 H new ATOM 480 N ASP P 27 4.692 9.945 -1.752 1.00 0.00 N ATOM 481 CA ASP P 27 4.346 10.900 -0.689 1.00 0.00 C ATOM 482 C ASP P 27 3.377 10.275 0.337 1.00 0.00 C ATOM 483 O ASP P 27 2.785 9.222 0.091 1.00 0.00 O ATOM 484 CB ASP P 27 3.777 12.174 -1.345 1.00 0.00 C ATOM 485 CG ASP P 27 3.739 13.417 -0.432 1.00 0.00 C ATOM 486 OD1 ASP P 27 4.286 13.383 0.694 1.00 0.00 O ATOM 487 OD2 ASP P 27 3.173 14.452 -0.859 1.00 0.00 O ATOM 0 H ASP P 27 4.207 10.130 -2.630 1.00 0.00 H new ATOM 0 HA ASP P 27 5.238 11.167 -0.122 1.00 0.00 H new ATOM 0 HB2 ASP P 27 4.374 12.408 -2.227 1.00 0.00 H new ATOM 0 HB3 ASP P 27 2.765 11.965 -1.691 1.00 0.00 H new ATOM 492 N MET P 28 3.186 10.908 1.494 1.00 0.00 N ATOM 493 CA MET P 28 2.330 10.400 2.576 1.00 0.00 C ATOM 494 C MET P 28 0.870 10.206 2.128 1.00 0.00 C ATOM 495 O MET P 28 0.239 9.210 2.488 1.00 0.00 O ATOM 496 CB MET P 28 2.401 11.358 3.777 1.00 0.00 C ATOM 497 CG MET P 28 3.654 11.180 4.652 1.00 0.00 C ATOM 498 SD MET P 28 5.260 11.626 3.920 1.00 0.00 S ATOM 499 CE MET P 28 5.862 9.995 3.395 1.00 0.00 C ATOM 0 H MET P 28 3.626 11.802 1.713 1.00 0.00 H new ATOM 0 HA MET P 28 2.703 9.417 2.863 1.00 0.00 H new ATOM 0 HB2 MET P 28 2.370 12.384 3.411 1.00 0.00 H new ATOM 0 HB3 MET P 28 1.516 11.213 4.396 1.00 0.00 H new ATOM 0 HG2 MET P 28 3.520 11.774 5.556 1.00 0.00 H new ATOM 0 HG3 MET P 28 3.703 10.136 4.961 1.00 0.00 H new ATOM 0 HE1 MET P 28 6.769 10.115 2.803 1.00 0.00 H new ATOM 0 HE2 MET P 28 6.080 9.388 4.273 1.00 0.00 H new ATOM 0 HE3 MET P 28 5.099 9.502 2.793 1.00 0.00 H new ATOM 509 N SER P 29 0.348 11.104 1.288 1.00 0.00 N ATOM 510 CA SER P 29 -0.970 10.967 0.652 1.00 0.00 C ATOM 511 C SER P 29 -1.003 9.842 -0.389 1.00 0.00 C ATOM 512 O SER P 29 -1.963 9.073 -0.420 1.00 0.00 O ATOM 513 CB SER P 29 -1.379 12.299 0.014 1.00 0.00 C ATOM 514 OG SER P 29 -0.361 12.770 -0.857 1.00 0.00 O ATOM 0 H SER P 29 0.835 11.961 1.025 1.00 0.00 H new ATOM 0 HA SER P 29 -1.684 10.699 1.430 1.00 0.00 H new ATOM 0 HB2 SER P 29 -2.309 12.173 -0.540 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.570 13.038 0.792 1.00 0.00 H new ATOM 0 HG SER P 29 -0.640 13.620 -1.257 1.00 0.00 H new ATOM 520 N THR P 30 0.062 9.666 -1.182 1.00 0.00 N ATOM 521 CA THR P 30 0.204 8.550 -2.135 1.00 0.00 C ATOM 522 C THR P 30 0.164 7.201 -1.412 1.00 0.00 C ATOM 523 O THR P 30 -0.568 6.302 -1.829 1.00 0.00 O ATOM 524 CB THR P 30 1.522 8.649 -2.926 1.00 0.00 C ATOM 525 OG1 THR P 30 1.765 9.960 -3.393 1.00 0.00 O ATOM 526 CG2 THR P 30 1.553 7.719 -4.139 1.00 0.00 C ATOM 0 H THR P 30 0.861 10.301 -1.182 1.00 0.00 H new ATOM 0 HA THR P 30 -0.635 8.619 -2.827 1.00 0.00 H new ATOM 0 HB THR P 30 2.294 8.352 -2.216 1.00 0.00 H new ATOM 0 HG1 THR P 30 2.611 9.980 -3.888 1.00 0.00 H new ATOM 0 HG21 THR P 30 2.505 7.831 -4.659 1.00 0.00 H new ATOM 0 HG22 THR P 30 1.439 6.687 -3.809 1.00 0.00 H new ATOM 0 HG23 THR P 30 0.738 7.976 -4.815 1.00 0.00 H new ATOM 534 N ARG P 31 0.891 7.071 -0.291 1.00 0.00 N ATOM 535 CA ARG P 31 0.904 5.865 0.558 1.00 0.00 C ATOM 536 C ARG P 31 -0.478 5.579 1.146 1.00 0.00 C ATOM 537 O ARG P 31 -0.914 4.433 1.158 1.00 0.00 O ATOM 538 CB ARG P 31 1.950 6.001 1.682 1.00 0.00 C ATOM 539 CG ARG P 31 3.388 6.054 1.142 1.00 0.00 C ATOM 540 CD ARG P 31 4.400 6.370 2.252 1.00 0.00 C ATOM 541 NE ARG P 31 5.627 6.948 1.672 1.00 0.00 N ATOM 542 CZ ARG P 31 6.872 6.839 2.087 1.00 0.00 C ATOM 543 NH1 ARG P 31 7.214 6.147 3.136 1.00 0.00 N ATOM 544 NH2 ARG P 31 7.801 7.465 1.429 1.00 0.00 N ATOM 0 H ARG P 31 1.497 7.813 0.058 1.00 0.00 H new ATOM 0 HA ARG P 31 1.179 5.021 -0.074 1.00 0.00 H new ATOM 0 HB2 ARG P 31 1.747 6.905 2.256 1.00 0.00 H new ATOM 0 HB3 ARG P 31 1.853 5.160 2.368 1.00 0.00 H new ATOM 0 HG2 ARG P 31 3.639 5.098 0.682 1.00 0.00 H new ATOM 0 HG3 ARG P 31 3.456 6.812 0.361 1.00 0.00 H new ATOM 0 HD2 ARG P 31 3.962 7.068 2.965 1.00 0.00 H new ATOM 0 HD3 ARG P 31 4.642 5.461 2.803 1.00 0.00 H new ATOM 0 HE ARG P 31 5.492 7.511 0.832 1.00 0.00 H new ATOM 0 HH11 ARG P 31 6.502 5.657 3.678 1.00 0.00 H new ATOM 0 HH12 ARG P 31 8.194 6.095 3.415 1.00 0.00 H new ATOM 0 HH21 ARG P 31 7.558 8.025 0.612 1.00 0.00 H new ATOM 0 HH22 ARG P 31 8.773 7.397 1.730 1.00 0.00 H new ATOM 558 N GLU P 32 -1.200 6.607 1.585 1.00 0.00 N ATOM 559 CA GLU P 32 -2.556 6.454 2.126 1.00 0.00 C ATOM 560 C GLU P 32 -3.613 6.113 1.057 1.00 0.00 C ATOM 561 O GLU P 32 -4.546 5.364 1.351 1.00 0.00 O ATOM 562 CB GLU P 32 -2.936 7.713 2.921 1.00 0.00 C ATOM 563 CG GLU P 32 -2.257 7.696 4.300 1.00 0.00 C ATOM 564 CD GLU P 32 -2.477 8.982 5.121 1.00 0.00 C ATOM 565 OE1 GLU P 32 -3.446 9.741 4.881 1.00 0.00 O ATOM 566 OE2 GLU P 32 -1.667 9.214 6.052 1.00 0.00 O ATOM 0 H GLU P 32 -0.865 7.571 1.577 1.00 0.00 H new ATOM 0 HA GLU P 32 -2.545 5.593 2.794 1.00 0.00 H new ATOM 0 HB2 GLU P 32 -2.635 8.604 2.370 1.00 0.00 H new ATOM 0 HB3 GLU P 32 -4.018 7.763 3.041 1.00 0.00 H new ATOM 0 HG2 GLU P 32 -2.633 6.845 4.868 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -1.186 7.542 4.165 1.00 0.00 H new ATOM 573 N GLU P 33 -3.460 6.568 -0.192 1.00 0.00 N ATOM 574 CA GLU P 33 -4.313 6.120 -1.303 1.00 0.00 C ATOM 575 C GLU P 33 -4.055 4.649 -1.660 1.00 0.00 C ATOM 576 O GLU P 33 -5.001 3.863 -1.724 1.00 0.00 O ATOM 577 CB GLU P 33 -4.145 7.006 -2.547 1.00 0.00 C ATOM 578 CG GLU P 33 -4.809 8.378 -2.378 1.00 0.00 C ATOM 579 CD GLU P 33 -4.711 9.205 -3.674 1.00 0.00 C ATOM 580 OE1 GLU P 33 -3.647 9.819 -3.936 1.00 0.00 O ATOM 581 OE2 GLU P 33 -5.706 9.263 -4.438 1.00 0.00 O ATOM 0 H GLU P 33 -2.750 7.249 -0.461 1.00 0.00 H new ATOM 0 HA GLU P 33 -5.343 6.212 -0.959 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -3.083 7.142 -2.753 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -4.576 6.500 -3.411 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -5.856 8.248 -2.105 1.00 0.00 H new ATOM 0 HG3 GLU P 33 -4.331 8.919 -1.561 1.00 0.00 H new ATOM 588 N ILE P 34 -2.792 4.227 -1.815 1.00 0.00 N ATOM 589 CA ILE P 34 -2.497 2.813 -2.103 1.00 0.00 C ATOM 590 C ILE P 34 -2.832 1.896 -0.914 1.00 0.00 C ATOM 591 O ILE P 34 -3.156 0.728 -1.127 1.00 0.00 O ATOM 592 CB ILE P 34 -1.081 2.597 -2.689 1.00 0.00 C ATOM 593 CG1 ILE P 34 0.096 2.907 -1.750 1.00 0.00 C ATOM 594 CG2 ILE P 34 -0.902 3.450 -3.955 1.00 0.00 C ATOM 595 CD1 ILE P 34 0.443 1.791 -0.766 1.00 0.00 C ATOM 0 H ILE P 34 -1.972 4.830 -1.748 1.00 0.00 H new ATOM 0 HA ILE P 34 -3.171 2.508 -2.903 1.00 0.00 H new ATOM 0 HB ILE P 34 -1.042 1.526 -2.887 1.00 0.00 H new ATOM 0 HG12 ILE P 34 0.976 3.126 -2.354 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -0.136 3.810 -1.186 1.00 0.00 H new ATOM 0 HG21 ILE P 34 0.097 3.293 -4.362 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -1.646 3.160 -4.697 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -1.030 4.503 -3.705 1.00 0.00 H new ATOM 0 HD11 ILE P 34 1.285 2.101 -0.146 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -0.419 1.585 -0.131 1.00 0.00 H new ATOM 0 HD13 ILE P 34 0.711 0.890 -1.318 1.00 0.00 H new ATOM 607 N ALA P 35 -2.856 2.411 0.322 1.00 0.00 N ATOM 608 CA ALA P 35 -3.311 1.676 1.505 1.00 0.00 C ATOM 609 C ALA P 35 -4.806 1.327 1.432 1.00 0.00 C ATOM 610 O ALA P 35 -5.161 0.177 1.673 1.00 0.00 O ATOM 611 CB ALA P 35 -2.986 2.480 2.766 1.00 0.00 C ATOM 0 H ALA P 35 -2.555 3.363 0.529 1.00 0.00 H new ATOM 0 HA ALA P 35 -2.777 0.726 1.542 1.00 0.00 H new ATOM 0 HB1 ALA P 35 -3.325 1.932 3.645 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -1.909 2.637 2.830 1.00 0.00 H new ATOM 0 HB3 ALA P 35 -3.492 3.445 2.723 1.00 0.00 H new ATOM 617 N VAL P 36 -5.693 2.250 1.035 1.00 0.00 N ATOM 618 CA VAL P 36 -7.124 1.922 0.860 1.00 0.00 C ATOM 619 C VAL P 36 -7.382 1.018 -0.356 1.00 0.00 C ATOM 620 O VAL P 36 -8.341 0.247 -0.345 1.00 0.00 O ATOM 621 CB VAL P 36 -8.049 3.157 0.867 1.00 0.00 C ATOM 622 CG1 VAL P 36 -7.990 3.881 2.215 1.00 0.00 C ATOM 623 CG2 VAL P 36 -7.753 4.190 -0.221 1.00 0.00 C ATOM 0 H VAL P 36 -5.454 3.220 0.830 1.00 0.00 H new ATOM 0 HA VAL P 36 -7.390 1.346 1.746 1.00 0.00 H new ATOM 0 HB VAL P 36 -9.038 2.743 0.672 1.00 0.00 H new ATOM 0 HG11 VAL P 36 -8.651 4.747 2.192 1.00 0.00 H new ATOM 0 HG12 VAL P 36 -8.308 3.203 3.007 1.00 0.00 H new ATOM 0 HG13 VAL P 36 -6.969 4.209 2.407 1.00 0.00 H new ATOM 0 HG21 VAL P 36 -8.454 5.020 -0.135 1.00 0.00 H new ATOM 0 HG22 VAL P 36 -6.735 4.561 -0.103 1.00 0.00 H new ATOM 0 HG23 VAL P 36 -7.859 3.726 -1.202 1.00 0.00 H new ATOM 633 N TRP P 37 -6.504 1.034 -1.368 1.00 0.00 N ATOM 634 CA TRP P 37 -6.569 0.127 -2.530 1.00 0.00 C ATOM 635 C TRP P 37 -6.068 -1.298 -2.213 1.00 0.00 C ATOM 636 O TRP P 37 -6.584 -2.268 -2.771 1.00 0.00 O ATOM 637 CB TRP P 37 -5.780 0.736 -3.703 1.00 0.00 C ATOM 638 CG TRP P 37 -6.153 2.117 -4.165 1.00 0.00 C ATOM 639 CD1 TRP P 37 -7.243 2.815 -3.783 1.00 0.00 C ATOM 640 CD2 TRP P 37 -5.416 3.010 -5.059 1.00 0.00 C ATOM 641 NE1 TRP P 37 -7.215 4.085 -4.323 1.00 0.00 N ATOM 642 CE2 TRP P 37 -6.108 4.260 -5.128 1.00 0.00 C ATOM 643 CE3 TRP P 37 -4.226 2.897 -5.813 1.00 0.00 C ATOM 644 CZ2 TRP P 37 -5.639 5.341 -5.888 1.00 0.00 C ATOM 645 CZ3 TRP P 37 -3.748 3.976 -6.585 1.00 0.00 C ATOM 646 CH2 TRP P 37 -4.447 5.196 -6.619 1.00 0.00 C ATOM 0 H TRP P 37 -5.718 1.683 -1.407 1.00 0.00 H new ATOM 0 HA TRP P 37 -7.619 0.023 -2.805 1.00 0.00 H new ATOM 0 HB2 TRP P 37 -4.726 0.751 -3.424 1.00 0.00 H new ATOM 0 HB3 TRP P 37 -5.875 0.062 -4.555 1.00 0.00 H new ATOM 0 HD1 TRP P 37 -8.027 2.434 -3.145 1.00 0.00 H new ATOM 0 HE1 TRP P 37 -7.921 4.801 -4.150 1.00 0.00 H new ATOM 0 HE3 TRP P 37 -3.674 1.969 -5.798 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -6.186 6.272 -5.911 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 -2.837 3.865 -7.155 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -4.069 6.020 -7.206 1.00 0.00 H new ATOM 657 N THR P 38 -5.101 -1.439 -1.298 1.00 0.00 N ATOM 658 CA THR P 38 -4.539 -2.729 -0.823 1.00 0.00 C ATOM 659 C THR P 38 -5.137 -3.218 0.507 1.00 0.00 C ATOM 660 O THR P 38 -4.771 -4.286 0.999 1.00 0.00 O ATOM 661 CB THR P 38 -3.003 -2.678 -0.718 1.00 0.00 C ATOM 662 OG1 THR P 38 -2.584 -1.628 0.122 1.00 0.00 O ATOM 663 CG2 THR P 38 -2.327 -2.490 -2.077 1.00 0.00 C ATOM 0 H THR P 38 -4.666 -0.635 -0.846 1.00 0.00 H new ATOM 0 HA THR P 38 -4.825 -3.454 -1.585 1.00 0.00 H new ATOM 0 HB THR P 38 -2.706 -3.641 -0.303 1.00 0.00 H new ATOM 0 HG1 THR P 38 -2.749 -0.769 -0.321 1.00 0.00 H new ATOM 0 HG21 THR P 38 -1.245 -2.461 -1.944 1.00 0.00 H new ATOM 0 HG22 THR P 38 -2.590 -3.320 -2.732 1.00 0.00 H new ATOM 0 HG23 THR P 38 -2.663 -1.554 -2.524 1.00 0.00 H new ATOM 671 N ASN P 39 -6.071 -2.461 1.090 1.00 0.00 N ATOM 672 CA ASN P 39 -6.655 -2.664 2.421 1.00 0.00 C ATOM 673 C ASN P 39 -5.607 -2.774 3.559 1.00 0.00 C ATOM 674 O ASN P 39 -5.665 -3.672 4.405 1.00 0.00 O ATOM 675 CB ASN P 39 -7.696 -3.802 2.366 1.00 0.00 C ATOM 676 CG ASN P 39 -8.617 -3.843 3.580 1.00 0.00 C ATOM 677 OD1 ASN P 39 -8.762 -2.892 4.337 1.00 0.00 O ATOM 678 ND2 ASN P 39 -9.307 -4.944 3.784 1.00 0.00 N ATOM 0 H ASN P 39 -6.462 -1.644 0.621 1.00 0.00 H new ATOM 0 HA ASN P 39 -7.194 -1.759 2.703 1.00 0.00 H new ATOM 0 HB2 ASN P 39 -8.300 -3.688 1.466 1.00 0.00 H new ATOM 0 HB3 ASN P 39 -7.176 -4.756 2.282 1.00 0.00 H new ATOM 0 HD21 ASN P 39 -9.957 -5.001 4.568 1.00 0.00 H new ATOM 0 HD22 ASN P 39 -9.192 -5.741 3.158 1.00 0.00 H new ATOM 685 N LEU P 40 -4.635 -1.857 3.561 1.00 0.00 N ATOM 686 CA LEU P 40 -3.669 -1.621 4.643 1.00 0.00 C ATOM 687 C LEU P 40 -4.063 -0.400 5.499 1.00 0.00 C ATOM 688 O LEU P 40 -4.911 0.413 5.126 1.00 0.00 O ATOM 689 CB LEU P 40 -2.234 -1.488 4.078 1.00 0.00 C ATOM 690 CG LEU P 40 -1.460 -2.820 4.081 1.00 0.00 C ATOM 691 CD1 LEU P 40 -1.835 -3.719 2.908 1.00 0.00 C ATOM 692 CD2 LEU P 40 0.045 -2.573 4.030 1.00 0.00 C ATOM 0 H LEU P 40 -4.492 -1.228 2.771 1.00 0.00 H new ATOM 0 HA LEU P 40 -3.686 -2.488 5.304 1.00 0.00 H new ATOM 0 HB2 LEU P 40 -2.285 -1.106 3.058 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -1.684 -0.753 4.667 1.00 0.00 H new ATOM 0 HG LEU P 40 -1.734 -3.323 5.008 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.260 -4.643 2.960 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -2.899 -3.951 2.953 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -1.614 -3.206 1.972 1.00 0.00 H new ATOM 0 HD21 LEU P 40 0.571 -3.528 4.033 1.00 0.00 H new ATOM 0 HD22 LEU P 40 0.293 -2.025 3.121 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.348 -1.989 4.899 1.00 0.00 H new ATOM 704 N THR P 41 -3.415 -0.278 6.660 1.00 0.00 N ATOM 705 CA THR P 41 -3.589 0.817 7.634 1.00 0.00 C ATOM 706 C THR P 41 -2.508 1.887 7.446 1.00 0.00 C ATOM 707 O THR P 41 -1.392 1.576 7.030 1.00 0.00 O ATOM 708 CB THR P 41 -3.558 0.281 9.079 1.00 0.00 C ATOM 709 OG1 THR P 41 -4.210 -0.971 9.178 1.00 0.00 O ATOM 710 CG2 THR P 41 -4.233 1.202 10.092 1.00 0.00 C ATOM 0 H THR P 41 -2.725 -0.964 6.965 1.00 0.00 H new ATOM 0 HA THR P 41 -4.564 1.270 7.455 1.00 0.00 H new ATOM 0 HB THR P 41 -2.496 0.205 9.313 1.00 0.00 H new ATOM 0 HG1 THR P 41 -5.159 -0.831 9.379 1.00 0.00 H new ATOM 0 HG21 THR P 41 -4.171 0.758 11.085 1.00 0.00 H new ATOM 0 HG22 THR P 41 -3.731 2.169 10.095 1.00 0.00 H new ATOM 0 HG23 THR P 41 -5.280 1.337 9.820 1.00 0.00 H new ATOM 718 N GLU P 42 -2.799 3.140 7.796 1.00 0.00 N ATOM 719 CA GLU P 42 -1.944 4.314 7.543 1.00 0.00 C ATOM 720 C GLU P 42 -0.539 4.235 8.176 1.00 0.00 C ATOM 721 O GLU P 42 0.409 4.801 7.630 1.00 0.00 O ATOM 722 CB GLU P 42 -2.651 5.594 8.029 1.00 0.00 C ATOM 723 CG GLU P 42 -4.024 5.852 7.388 1.00 0.00 C ATOM 724 CD GLU P 42 -5.186 5.315 8.251 1.00 0.00 C ATOM 725 OE1 GLU P 42 -5.407 4.081 8.270 1.00 0.00 O ATOM 726 OE2 GLU P 42 -5.879 6.123 8.917 1.00 0.00 O ATOM 0 H GLU P 42 -3.664 3.380 8.280 1.00 0.00 H new ATOM 0 HA GLU P 42 -1.790 4.334 6.464 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -2.775 5.536 9.110 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -2.005 6.448 7.828 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -4.154 6.923 7.234 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -4.057 5.382 6.405 1.00 0.00 H new ATOM 733 N ALA P 43 -0.377 3.515 9.291 1.00 0.00 N ATOM 734 CA ALA P 43 0.929 3.236 9.905 1.00 0.00 C ATOM 735 C ALA P 43 1.590 1.956 9.354 1.00 0.00 C ATOM 736 O ALA P 43 2.805 1.925 9.154 1.00 0.00 O ATOM 737 CB ALA P 43 0.737 3.174 11.426 1.00 0.00 C ATOM 0 H ALA P 43 -1.159 3.103 9.801 1.00 0.00 H new ATOM 0 HA ALA P 43 1.620 4.039 9.650 1.00 0.00 H new ATOM 0 HB1 ALA P 43 1.694 2.968 11.905 1.00 0.00 H new ATOM 0 HB2 ALA P 43 0.351 4.129 11.783 1.00 0.00 H new ATOM 0 HB3 ALA P 43 0.030 2.382 11.671 1.00 0.00 H new ATOM 743 N ARG P 44 0.809 0.912 9.042 1.00 0.00 N ATOM 744 CA ARG P 44 1.318 -0.350 8.467 1.00 0.00 C ATOM 745 C ARG P 44 1.876 -0.166 7.054 1.00 0.00 C ATOM 746 O ARG P 44 2.927 -0.726 6.745 1.00 0.00 O ATOM 747 CB ARG P 44 0.231 -1.440 8.520 1.00 0.00 C ATOM 748 CG ARG P 44 0.247 -2.156 9.881 1.00 0.00 C ATOM 749 CD ARG P 44 -0.821 -3.253 9.987 1.00 0.00 C ATOM 750 NE ARG P 44 -2.137 -2.713 10.384 1.00 0.00 N ATOM 751 CZ ARG P 44 -2.665 -2.687 11.596 1.00 0.00 C ATOM 752 NH1 ARG P 44 -2.052 -3.154 12.647 1.00 0.00 N ATOM 753 NH2 ARG P 44 -3.844 -2.172 11.765 1.00 0.00 N ATOM 0 H ARG P 44 -0.201 0.916 9.181 1.00 0.00 H new ATOM 0 HA ARG P 44 2.158 -0.677 9.079 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -0.748 -0.993 8.350 1.00 0.00 H new ATOM 0 HB3 ARG P 44 0.394 -2.163 7.721 1.00 0.00 H new ATOM 0 HG2 ARG P 44 1.231 -2.596 10.044 1.00 0.00 H new ATOM 0 HG3 ARG P 44 0.090 -1.424 10.673 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -0.913 -3.762 9.028 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -0.502 -3.999 10.714 1.00 0.00 H new ATOM 0 HE ARG P 44 -2.705 -2.314 9.636 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -1.122 -3.563 12.555 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -2.502 -3.111 13.561 1.00 0.00 H new ATOM 0 HH21 ARG P 44 -4.354 -1.792 10.967 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -4.261 -2.147 12.696 1.00 0.00 H new ATOM 767 N VAL P 45 1.251 0.679 6.231 1.00 0.00 N ATOM 768 CA VAL P 45 1.794 1.061 4.914 1.00 0.00 C ATOM 769 C VAL P 45 3.102 1.849 5.049 1.00 0.00 C ATOM 770 O VAL P 45 4.056 1.588 4.318 1.00 0.00 O ATOM 771 CB VAL P 45 0.743 1.816 4.075 1.00 0.00 C ATOM 772 CG1 VAL P 45 0.449 3.239 4.571 1.00 0.00 C ATOM 773 CG2 VAL P 45 1.176 1.891 2.613 1.00 0.00 C ATOM 0 H VAL P 45 0.358 1.119 6.452 1.00 0.00 H new ATOM 0 HA VAL P 45 2.036 0.144 4.376 1.00 0.00 H new ATOM 0 HB VAL P 45 -0.175 1.239 4.183 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -0.300 3.701 3.928 1.00 0.00 H new ATOM 0 HG12 VAL P 45 0.073 3.198 5.593 1.00 0.00 H new ATOM 0 HG13 VAL P 45 1.365 3.830 4.545 1.00 0.00 H new ATOM 0 HG21 VAL P 45 0.422 2.427 2.037 1.00 0.00 H new ATOM 0 HG22 VAL P 45 2.128 2.417 2.542 1.00 0.00 H new ATOM 0 HG23 VAL P 45 1.288 0.883 2.214 1.00 0.00 H new ATOM 783 N ARG P 46 3.197 2.753 6.035 1.00 0.00 N ATOM 784 CA ARG P 46 4.415 3.526 6.327 1.00 0.00 C ATOM 785 C ARG P 46 5.571 2.622 6.754 1.00 0.00 C ATOM 786 O ARG P 46 6.674 2.777 6.234 1.00 0.00 O ATOM 787 CB ARG P 46 4.105 4.603 7.381 1.00 0.00 C ATOM 788 CG ARG P 46 3.460 5.845 6.750 1.00 0.00 C ATOM 789 CD ARG P 46 3.100 6.855 7.845 1.00 0.00 C ATOM 790 NE ARG P 46 2.606 8.127 7.287 1.00 0.00 N ATOM 791 CZ ARG P 46 1.360 8.420 6.963 1.00 0.00 C ATOM 792 NH1 ARG P 46 0.403 7.548 6.932 1.00 0.00 N ATOM 793 NH2 ARG P 46 1.008 9.629 6.654 1.00 0.00 N ATOM 0 H ARG P 46 2.421 2.971 6.660 1.00 0.00 H new ATOM 0 HA ARG P 46 4.740 4.023 5.413 1.00 0.00 H new ATOM 0 HB2 ARG P 46 3.437 4.191 8.137 1.00 0.00 H new ATOM 0 HB3 ARG P 46 5.025 4.890 7.890 1.00 0.00 H new ATOM 0 HG2 ARG P 46 4.146 6.299 6.035 1.00 0.00 H new ATOM 0 HG3 ARG P 46 2.565 5.560 6.197 1.00 0.00 H new ATOM 0 HD2 ARG P 46 2.339 6.426 8.497 1.00 0.00 H new ATOM 0 HD3 ARG P 46 3.977 7.047 8.463 1.00 0.00 H new ATOM 0 HE ARG P 46 3.301 8.858 7.135 1.00 0.00 H new ATOM 0 HH11 ARG P 46 0.593 6.574 7.166 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -0.541 7.836 6.674 1.00 0.00 H new ATOM 0 HH21 ARG P 46 1.700 10.378 6.658 1.00 0.00 H new ATOM 0 HH22 ARG P 46 0.039 9.831 6.407 1.00 0.00 H new ATOM 807 N VAL P 47 5.315 1.628 7.611 1.00 0.00 N ATOM 808 CA VAL P 47 6.307 0.598 7.975 1.00 0.00 C ATOM 809 C VAL P 47 6.716 -0.233 6.755 1.00 0.00 C ATOM 810 O VAL P 47 7.914 -0.419 6.541 1.00 0.00 O ATOM 811 CB VAL P 47 5.803 -0.300 9.124 1.00 0.00 C ATOM 812 CG1 VAL P 47 6.739 -1.488 9.404 1.00 0.00 C ATOM 813 CG2 VAL P 47 5.700 0.505 10.427 1.00 0.00 C ATOM 0 H VAL P 47 4.414 1.511 8.075 1.00 0.00 H new ATOM 0 HA VAL P 47 7.195 1.116 8.337 1.00 0.00 H new ATOM 0 HB VAL P 47 4.831 -0.674 8.803 1.00 0.00 H new ATOM 0 HG11 VAL P 47 6.335 -2.085 10.221 1.00 0.00 H new ATOM 0 HG12 VAL P 47 6.821 -2.106 8.510 1.00 0.00 H new ATOM 0 HG13 VAL P 47 7.726 -1.116 9.680 1.00 0.00 H new ATOM 0 HG21 VAL P 47 5.343 -0.143 11.228 1.00 0.00 H new ATOM 0 HG22 VAL P 47 6.682 0.899 10.690 1.00 0.00 H new ATOM 0 HG23 VAL P 47 5.002 1.331 10.290 1.00 0.00 H new ATOM 823 N TRP P 48 5.774 -0.683 5.916 1.00 0.00 N ATOM 824 CA TRP P 48 6.099 -1.489 4.735 1.00 0.00 C ATOM 825 C TRP P 48 6.979 -0.721 3.739 1.00 0.00 C ATOM 826 O TRP P 48 8.011 -1.234 3.305 1.00 0.00 O ATOM 827 CB TRP P 48 4.813 -2.008 4.077 1.00 0.00 C ATOM 828 CG TRP P 48 5.037 -3.122 3.100 1.00 0.00 C ATOM 829 CD1 TRP P 48 4.860 -4.436 3.366 1.00 0.00 C ATOM 830 CD2 TRP P 48 5.517 -3.059 1.718 1.00 0.00 C ATOM 831 NE1 TRP P 48 5.200 -5.187 2.257 1.00 0.00 N ATOM 832 CE2 TRP P 48 5.623 -4.392 1.216 1.00 0.00 C ATOM 833 CE3 TRP P 48 5.880 -2.015 0.839 1.00 0.00 C ATOM 834 CZ2 TRP P 48 6.075 -4.676 -0.082 1.00 0.00 C ATOM 835 CZ3 TRP P 48 6.343 -2.285 -0.462 1.00 0.00 C ATOM 836 CH2 TRP P 48 6.450 -3.611 -0.919 1.00 0.00 C ATOM 0 H TRP P 48 4.777 -0.501 6.035 1.00 0.00 H new ATOM 0 HA TRP P 48 6.685 -2.347 5.063 1.00 0.00 H new ATOM 0 HB2 TRP P 48 4.132 -2.352 4.855 1.00 0.00 H new ATOM 0 HB3 TRP P 48 4.320 -1.182 3.564 1.00 0.00 H new ATOM 0 HD1 TRP P 48 4.506 -4.838 4.304 1.00 0.00 H new ATOM 0 HE1 TRP P 48 5.144 -6.205 2.215 1.00 0.00 H new ATOM 0 HE3 TRP P 48 5.801 -0.991 1.171 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 6.134 -5.696 -0.432 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 6.618 -1.469 -1.114 1.00 0.00 H new ATOM 0 HH2 TRP P 48 6.821 -3.811 -1.914 1.00 0.00 H new ATOM 847 N PHE P 49 6.637 0.536 3.430 1.00 0.00 N ATOM 848 CA PHE P 49 7.421 1.374 2.516 1.00 0.00 C ATOM 849 C PHE P 49 8.773 1.811 3.096 1.00 0.00 C ATOM 850 O PHE P 49 9.752 1.856 2.351 1.00 0.00 O ATOM 851 CB PHE P 49 6.579 2.559 2.018 1.00 0.00 C ATOM 852 CG PHE P 49 5.759 2.187 0.797 1.00 0.00 C ATOM 853 CD1 PHE P 49 4.578 1.435 0.934 1.00 0.00 C ATOM 854 CD2 PHE P 49 6.233 2.506 -0.490 1.00 0.00 C ATOM 855 CE1 PHE P 49 3.889 0.988 -0.203 1.00 0.00 C ATOM 856 CE2 PHE P 49 5.532 2.071 -1.628 1.00 0.00 C ATOM 857 CZ PHE P 49 4.367 1.302 -1.485 1.00 0.00 C ATOM 0 H PHE P 49 5.810 1.000 3.806 1.00 0.00 H new ATOM 0 HA PHE P 49 7.677 0.757 1.655 1.00 0.00 H new ATOM 0 HB2 PHE P 49 5.915 2.895 2.815 1.00 0.00 H new ATOM 0 HB3 PHE P 49 7.234 3.396 1.776 1.00 0.00 H new ATOM 0 HD1 PHE P 49 4.200 1.201 1.918 1.00 0.00 H new ATOM 0 HD2 PHE P 49 7.137 3.086 -0.603 1.00 0.00 H new ATOM 0 HE1 PHE P 49 2.989 0.401 -0.092 1.00 0.00 H new ATOM 0 HE2 PHE P 49 5.890 2.329 -2.614 1.00 0.00 H new ATOM 0 HZ PHE P 49 3.839 0.952 -2.360 1.00 0.00 H new ATOM 867 N LYS P 50 8.883 2.050 4.411 1.00 0.00 N ATOM 868 CA LYS P 50 10.176 2.294 5.081 1.00 0.00 C ATOM 869 C LYS P 50 11.087 1.061 5.009 1.00 0.00 C ATOM 870 O LYS P 50 12.261 1.182 4.656 1.00 0.00 O ATOM 871 CB LYS P 50 9.916 2.748 6.529 1.00 0.00 C ATOM 872 CG LYS P 50 11.205 3.141 7.267 1.00 0.00 C ATOM 873 CD LYS P 50 10.896 3.654 8.680 1.00 0.00 C ATOM 874 CE LYS P 50 12.195 4.041 9.397 1.00 0.00 C ATOM 875 NZ LYS P 50 11.934 4.545 10.771 1.00 0.00 N ATOM 0 H LYS P 50 8.082 2.080 5.042 1.00 0.00 H new ATOM 0 HA LYS P 50 10.709 3.090 4.561 1.00 0.00 H new ATOM 0 HB2 LYS P 50 9.233 3.597 6.522 1.00 0.00 H new ATOM 0 HB3 LYS P 50 9.421 1.945 7.074 1.00 0.00 H new ATOM 0 HG2 LYS P 50 11.871 2.280 7.326 1.00 0.00 H new ATOM 0 HG3 LYS P 50 11.730 3.912 6.703 1.00 0.00 H new ATOM 0 HD2 LYS P 50 10.231 4.516 8.625 1.00 0.00 H new ATOM 0 HD3 LYS P 50 10.373 2.885 9.248 1.00 0.00 H new ATOM 0 HE2 LYS P 50 12.856 3.175 9.446 1.00 0.00 H new ATOM 0 HE3 LYS P 50 12.715 4.807 8.821 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 12.835 4.797 11.225 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 11.324 5.386 10.722 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 11.460 3.805 11.328 1.00 0.00 H new ATOM 889 N ASN P 51 10.536 -0.126 5.268 1.00 0.00 N ATOM 890 CA ASN P 51 11.247 -1.405 5.184 1.00 0.00 C ATOM 891 C ASN P 51 11.711 -1.702 3.742 1.00 0.00 C ATOM 892 O ASN P 51 12.886 -2.002 3.517 1.00 0.00 O ATOM 893 CB ASN P 51 10.315 -2.494 5.748 1.00 0.00 C ATOM 894 CG ASN P 51 11.025 -3.818 5.962 1.00 0.00 C ATOM 895 OD1 ASN P 51 11.223 -4.601 5.046 1.00 0.00 O ATOM 896 ND2 ASN P 51 11.434 -4.105 7.177 1.00 0.00 N ATOM 0 H ASN P 51 9.561 -0.228 5.549 1.00 0.00 H new ATOM 0 HA ASN P 51 12.162 -1.374 5.776 1.00 0.00 H new ATOM 0 HB2 ASN P 51 9.896 -2.154 6.695 1.00 0.00 H new ATOM 0 HB3 ASN P 51 9.479 -2.641 5.064 1.00 0.00 H new ATOM 0 HD21 ASN P 51 11.919 -4.984 7.358 1.00 0.00 H new ATOM 0 HD22 ASN P 51 11.267 -3.449 7.940 1.00 0.00 H new ATOM 903 N ARG P 52 10.822 -1.516 2.755 1.00 0.00 N ATOM 904 CA ARG P 52 11.120 -1.635 1.317 1.00 0.00 C ATOM 905 C ARG P 52 12.217 -0.662 0.882 1.00 0.00 C ATOM 906 O ARG P 52 13.185 -1.096 0.262 1.00 0.00 O ATOM 907 CB ARG P 52 9.818 -1.432 0.517 1.00 0.00 C ATOM 908 CG ARG P 52 9.989 -1.425 -1.013 1.00 0.00 C ATOM 909 CD ARG P 52 10.637 -2.685 -1.601 1.00 0.00 C ATOM 910 NE ARG P 52 9.826 -3.892 -1.351 1.00 0.00 N ATOM 911 CZ ARG P 52 9.736 -4.955 -2.128 1.00 0.00 C ATOM 912 NH1 ARG P 52 10.409 -5.096 -3.230 1.00 0.00 N ATOM 913 NH2 ARG P 52 8.944 -5.941 -1.839 1.00 0.00 N ATOM 0 H ARG P 52 9.849 -1.272 2.938 1.00 0.00 H new ATOM 0 HA ARG P 52 11.508 -2.633 1.114 1.00 0.00 H new ATOM 0 HB2 ARG P 52 9.117 -2.223 0.786 1.00 0.00 H new ATOM 0 HB3 ARG P 52 9.366 -0.488 0.821 1.00 0.00 H new ATOM 0 HG2 ARG P 52 9.009 -1.291 -1.472 1.00 0.00 H new ATOM 0 HG3 ARG P 52 10.592 -0.561 -1.292 1.00 0.00 H new ATOM 0 HD2 ARG P 52 10.773 -2.555 -2.675 1.00 0.00 H new ATOM 0 HD3 ARG P 52 11.628 -2.818 -1.168 1.00 0.00 H new ATOM 0 HE ARG P 52 9.279 -3.906 -0.490 1.00 0.00 H new ATOM 0 HH11 ARG P 52 11.048 -4.362 -3.535 1.00 0.00 H new ATOM 0 HH12 ARG P 52 10.298 -5.941 -3.791 1.00 0.00 H new ATOM 0 HH21 ARG P 52 8.373 -5.906 -0.995 1.00 0.00 H new ATOM 0 HH22 ARG P 52 8.893 -6.752 -2.456 1.00 0.00 H new