USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 343 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 Set 1.1: A 21 CYS SG : rot -138:sc= 0.345 USER MOD Set 1.2: A 26 CYS SG : rot 159:sc= 0.534 USER MOD Set 1.3: A 47 CYS SG : rot 52:sc= 0.463 USER MOD Set 1.4: A 58 CYS SG : rot -21:sc= 0.656 USER MOD Set 2.1: A 33 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 35 ASN : amide:sc= -0.291 X(o=-0.29,f=-0.24) USER MOD Single : A 20 GLN : amide:sc= -0.0801 K(o=-0.08,f=-0.98) USER MOD Single : A 22 SER OG : rot -170:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.103 K(o=-0.1,f=-1.3) USER MOD Single : A 28 LYS NZ :NH3+ 170:sc=-0.00748 (180deg=-0.149) USER MOD Single : A 39 SER OG : rot 180:sc= -0.0807 USER MOD Single : A 44 ASN : amide:sc= -0.226 K(o=-0.23,f=-1.8) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.845 K(o=-0.85,f=-3.4!) USER MOD Single : A 50 ASN : amide:sc= -0.723 X(o=-0.72,f=-1.1) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.127 K(o=-0.13,f=-1.4!) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.606 K(o=-0.61,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.398 4.348 -2.826 1.00 0.00 N ATOM 193 CA VAL A 17 1.227 4.313 -3.695 1.00 0.00 C ATOM 194 C VAL A 17 0.093 3.519 -3.056 1.00 0.00 C ATOM 195 O VAL A 17 0.319 2.470 -2.452 1.00 0.00 O ATOM 196 CB VAL A 17 1.563 3.695 -5.065 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.419 4.648 -5.885 1.00 0.00 C ATOM 198 CG2 VAL A 17 2.263 2.356 -4.888 1.00 0.00 C ATOM 0 HA VAL A 17 0.908 5.345 -3.839 1.00 0.00 H new ATOM 0 HB VAL A 17 0.632 3.524 -5.605 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.646 4.194 -6.850 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.877 5.581 -6.041 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.348 4.853 -5.352 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.493 1.934 -5.866 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.187 2.500 -4.328 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.611 1.674 -4.342 1.00 0.00 H new ATOM 208 N TRP A 18 -1.127 4.025 -3.194 1.00 0.00 N ATOM 209 CA TRP A 18 -2.297 3.363 -2.631 1.00 0.00 C ATOM 210 C TRP A 18 -3.394 3.211 -3.679 1.00 0.00 C ATOM 211 O TRP A 18 -3.616 4.108 -4.493 1.00 0.00 O ATOM 212 CB TRP A 18 -2.827 4.150 -1.431 1.00 0.00 C ATOM 213 CG TRP A 18 -1.836 4.264 -0.311 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.696 5.016 -0.299 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.898 3.603 0.957 1.00 0.00 C ATOM 216 NE1 TRP A 18 -0.045 4.862 0.901 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.762 4.002 1.690 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.802 2.716 1.547 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.509 3.542 2.979 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.549 2.260 2.827 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.411 2.673 3.532 1.00 0.00 C ATOM 0 H TRP A 18 -1.331 4.892 -3.691 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.996 2.369 -2.300 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.111 5.150 -1.758 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.731 3.667 -1.059 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.356 5.640 -1.113 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.831 5.315 1.162 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.683 2.392 1.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.368 3.859 3.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.241 1.573 3.292 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.242 2.299 4.531 1.00 0.00 H new ATOM 232 N VAL A 19 -4.078 2.072 -3.653 1.00 0.00 N ATOM 233 CA VAL A 19 -5.153 1.804 -4.601 1.00 0.00 C ATOM 234 C VAL A 19 -6.457 1.486 -3.877 1.00 0.00 C ATOM 235 O VAL A 19 -6.484 0.666 -2.960 1.00 0.00 O ATOM 236 CB VAL A 19 -4.799 0.633 -5.536 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.780 1.071 -6.577 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.278 -0.550 -4.734 1.00 0.00 C ATOM 0 H VAL A 19 -3.907 1.320 -2.986 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.282 2.708 -5.197 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.704 0.320 -6.057 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.542 0.231 -7.229 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.194 1.885 -7.171 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.873 1.411 -6.078 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.033 -1.369 -5.411 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.384 -0.252 -4.185 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.043 -0.878 -4.030 1.00 0.00 H new ATOM 248 N GLN A 20 -7.535 2.139 -4.297 1.00 0.00 N ATOM 249 CA GLN A 20 -8.843 1.925 -3.689 1.00 0.00 C ATOM 250 C GLN A 20 -9.606 0.821 -4.413 1.00 0.00 C ATOM 251 O GLN A 20 -9.683 0.808 -5.642 1.00 0.00 O ATOM 252 CB GLN A 20 -9.656 3.221 -3.708 1.00 0.00 C ATOM 253 CG GLN A 20 -10.806 3.232 -2.714 1.00 0.00 C ATOM 254 CD GLN A 20 -11.891 4.222 -3.088 1.00 0.00 C ATOM 255 OE1 GLN A 20 -12.206 4.400 -4.265 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.470 4.873 -2.086 1.00 0.00 N ATOM 0 H GLN A 20 -7.529 2.821 -5.056 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.689 1.616 -2.655 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.993 4.059 -3.493 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.052 3.377 -4.711 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.237 2.233 -2.652 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.423 3.476 -1.723 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.178 4.694 -1.125 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.207 5.552 -2.277 1.00 0.00 H new ATOM 265 N CYS A 21 -10.170 -0.104 -3.643 1.00 0.00 N ATOM 266 CA CYS A 21 -10.927 -1.213 -4.211 1.00 0.00 C ATOM 267 C CYS A 21 -11.999 -0.705 -5.171 1.00 0.00 C ATOM 268 O CYS A 21 -12.421 0.448 -5.094 1.00 0.00 O ATOM 269 CB CYS A 21 -11.575 -2.038 -3.097 1.00 0.00 C ATOM 270 SG CYS A 21 -12.125 -3.694 -3.622 1.00 0.00 S ATOM 0 H CYS A 21 -10.117 -0.107 -2.624 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.235 -1.845 -4.768 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.863 -2.146 -2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.432 -1.490 -2.705 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.288 -3.950 -3.102 1.00 0.00 H new ATOM 275 N SER A 22 -12.435 -1.576 -6.076 1.00 0.00 N ATOM 276 CA SER A 22 -13.454 -1.215 -7.055 1.00 0.00 C ATOM 277 C SER A 22 -14.853 -1.386 -6.470 1.00 0.00 C ATOM 278 O SER A 22 -15.802 -0.728 -6.896 1.00 0.00 O ATOM 279 CB SER A 22 -13.308 -2.071 -8.314 1.00 0.00 C ATOM 280 OG SER A 22 -14.484 -2.023 -9.103 1.00 0.00 O ATOM 0 H SER A 22 -12.099 -2.536 -6.151 1.00 0.00 H new ATOM 0 HA SER A 22 -13.314 -0.167 -7.319 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.459 -1.720 -8.900 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.097 -3.103 -8.033 1.00 0.00 H new ATOM 0 HG SER A 22 -14.429 -2.695 -9.814 1.00 0.00 H new ATOM 286 N PHE A 23 -14.973 -2.276 -5.490 1.00 0.00 N ATOM 287 CA PHE A 23 -16.255 -2.535 -4.845 1.00 0.00 C ATOM 288 C PHE A 23 -16.604 -1.424 -3.860 1.00 0.00 C ATOM 289 O PHE A 23 -15.738 -0.854 -3.196 1.00 0.00 O ATOM 290 CB PHE A 23 -16.222 -3.883 -4.121 1.00 0.00 C ATOM 291 CG PHE A 23 -16.015 -5.053 -5.040 1.00 0.00 C ATOM 292 CD1 PHE A 23 -16.964 -5.376 -5.996 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.872 -5.830 -4.946 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.776 -6.451 -6.844 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.679 -6.906 -5.791 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.632 -7.218 -6.740 1.00 0.00 C ATOM 0 H PHE A 23 -14.198 -2.830 -5.125 1.00 0.00 H new ATOM 0 HA PHE A 23 -17.023 -2.564 -5.618 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.423 -3.868 -3.379 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.158 -4.018 -3.579 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.861 -4.781 -6.080 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.124 -5.592 -4.204 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.522 -6.691 -7.587 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.783 -7.503 -5.709 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.483 -8.060 -7.400 1.00 0.00 H new ATOM 306 N PRO A 24 -17.903 -1.106 -3.763 1.00 0.00 N ATOM 307 CA PRO A 24 -18.398 -0.061 -2.862 1.00 0.00 C ATOM 308 C PRO A 24 -18.284 -0.459 -1.394 1.00 0.00 C ATOM 309 O PRO A 24 -17.788 0.308 -0.570 1.00 0.00 O ATOM 310 CB PRO A 24 -19.867 0.088 -3.263 1.00 0.00 C ATOM 311 CG PRO A 24 -20.234 -1.230 -3.853 1.00 0.00 C ATOM 312 CD PRO A 24 -18.991 -1.744 -4.524 1.00 0.00 C ATOM 0 HA PRO A 24 -17.822 0.860 -2.952 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.491 0.323 -2.401 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -20.001 0.895 -3.983 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.576 -1.921 -3.082 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.049 -1.124 -4.569 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.930 -2.831 -4.478 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.960 -1.468 -5.578 1.00 0.00 H new ATOM 320 N ASN A 25 -18.746 -1.663 -1.075 1.00 0.00 N ATOM 321 CA ASN A 25 -18.697 -2.163 0.294 1.00 0.00 C ATOM 322 C ASN A 25 -17.266 -2.154 0.825 1.00 0.00 C ATOM 323 O ASN A 25 -17.041 -2.095 2.034 1.00 0.00 O ATOM 324 CB ASN A 25 -19.269 -3.580 0.363 1.00 0.00 C ATOM 325 CG ASN A 25 -20.676 -3.663 -0.195 1.00 0.00 C ATOM 326 OD1 ASN A 25 -21.335 -2.644 -0.402 1.00 0.00 O ATOM 327 ND2 ASN A 25 -21.144 -4.882 -0.442 1.00 0.00 N ATOM 0 H ASN A 25 -19.159 -2.311 -1.746 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.302 -1.504 0.917 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -18.620 -4.258 -0.192 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -19.272 -3.918 1.399 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -22.085 -5.001 -0.818 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -20.563 -5.699 -0.255 1.00 0.00 H new ATOM 334 N CYS A 26 -16.302 -2.211 -0.088 1.00 0.00 N ATOM 335 CA CYS A 26 -14.893 -2.209 0.287 1.00 0.00 C ATOM 336 C CYS A 26 -14.371 -0.783 0.433 1.00 0.00 C ATOM 337 O CYS A 26 -14.181 -0.291 1.544 1.00 0.00 O ATOM 338 CB CYS A 26 -14.065 -2.962 -0.757 1.00 0.00 C ATOM 339 SG CYS A 26 -13.445 -4.578 -0.189 1.00 0.00 S ATOM 0 H CYS A 26 -16.471 -2.259 -1.093 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.798 -2.712 1.249 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.673 -3.111 -1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.218 -2.342 -1.049 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.170 -5.323 -1.218 1.00 0.00 H new ATOM 344 N GLY A 27 -14.141 -0.124 -0.699 1.00 0.00 N ATOM 345 CA GLY A 27 -13.643 1.239 -0.675 1.00 0.00 C ATOM 346 C GLY A 27 -12.415 1.393 0.200 1.00 0.00 C ATOM 347 O GLY A 27 -12.165 2.466 0.750 1.00 0.00 O ATOM 0 H GLY A 27 -14.291 -0.510 -1.631 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.403 1.553 -1.691 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.428 1.903 -0.314 1.00 0.00 H new ATOM 351 N LYS A 28 -11.646 0.318 0.331 1.00 0.00 N ATOM 352 CA LYS A 28 -10.437 0.337 1.146 1.00 0.00 C ATOM 353 C LYS A 28 -9.211 0.647 0.293 1.00 0.00 C ATOM 354 O LYS A 28 -9.139 0.255 -0.872 1.00 0.00 O ATOM 355 CB LYS A 28 -10.253 -1.008 1.853 1.00 0.00 C ATOM 356 CG LYS A 28 -11.381 -1.351 2.810 1.00 0.00 C ATOM 357 CD LYS A 28 -11.129 -2.672 3.519 1.00 0.00 C ATOM 358 CE LYS A 28 -12.193 -2.954 4.567 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.560 -2.986 3.976 1.00 0.00 N ATOM 0 H LYS A 28 -11.838 -0.578 -0.117 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.545 1.122 1.894 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.172 -1.795 1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.312 -0.994 2.403 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.488 -0.556 3.548 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.321 -1.405 2.261 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.113 -3.481 2.789 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.147 -2.651 3.992 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.984 -3.909 5.049 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.151 -2.189 5.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.235 -3.345 4.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.837 -2.025 3.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.564 -3.610 3.144 1.00 0.00 H new ATOM 373 N TRP A 29 -8.249 1.349 0.881 1.00 0.00 N ATOM 374 CA TRP A 29 -7.025 1.710 0.174 1.00 0.00 C ATOM 375 C TRP A 29 -5.912 0.711 0.470 1.00 0.00 C ATOM 376 O TRP A 29 -5.269 0.777 1.518 1.00 0.00 O ATOM 377 CB TRP A 29 -6.581 3.119 0.568 1.00 0.00 C ATOM 378 CG TRP A 29 -7.417 4.200 -0.050 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.473 4.848 0.525 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.267 4.755 -1.361 1.00 0.00 C ATOM 381 NE1 TRP A 29 -8.989 5.773 -0.351 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.266 5.736 -1.514 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.386 4.520 -2.419 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.406 6.479 -2.683 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.527 5.258 -3.579 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.530 6.228 -3.704 1.00 0.00 C ATOM 0 H TRP A 29 -8.293 1.680 1.845 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.232 1.688 -0.896 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.620 3.215 1.653 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.541 3.260 0.273 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.847 4.661 1.521 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.782 6.387 -0.165 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.609 3.775 -2.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.179 7.227 -2.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.852 5.084 -4.404 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.614 6.788 -4.624 1.00 0.00 H new ATOM 397 N ARG A 30 -5.688 -0.212 -0.459 1.00 0.00 N ATOM 398 CA ARG A 30 -4.652 -1.225 -0.296 1.00 0.00 C ATOM 399 C ARG A 30 -3.281 -0.665 -0.663 1.00 0.00 C ATOM 400 O ARG A 30 -3.170 0.229 -1.503 1.00 0.00 O ATOM 401 CB ARG A 30 -4.964 -2.448 -1.161 1.00 0.00 C ATOM 402 CG ARG A 30 -6.331 -3.054 -0.889 1.00 0.00 C ATOM 403 CD ARG A 30 -6.322 -3.901 0.375 1.00 0.00 C ATOM 404 NE ARG A 30 -6.817 -3.161 1.532 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.282 -3.743 2.632 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.314 -5.065 2.724 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.715 -3.002 3.644 1.00 0.00 N ATOM 0 H ARG A 30 -6.210 -0.279 -1.333 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.634 -1.525 0.752 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.904 -2.164 -2.212 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.200 -3.206 -0.992 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.070 -2.259 -0.791 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.634 -3.667 -1.738 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.937 -4.788 0.222 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.307 -4.247 0.573 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.805 -2.142 1.494 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.981 -5.638 1.949 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.672 -5.509 3.570 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.691 -1.984 3.578 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.072 -3.450 4.488 1.00 0.00 H new ATOM 421 N ARG A 31 -2.241 -1.195 -0.028 1.00 0.00 N ATOM 422 CA ARG A 31 -0.879 -0.746 -0.287 1.00 0.00 C ATOM 423 C ARG A 31 -0.185 -1.665 -1.288 1.00 0.00 C ATOM 424 O ARG A 31 -0.263 -2.890 -1.180 1.00 0.00 O ATOM 425 CB ARG A 31 -0.079 -0.697 1.017 1.00 0.00 C ATOM 426 CG ARG A 31 1.199 0.119 0.917 1.00 0.00 C ATOM 427 CD ARG A 31 2.244 -0.357 1.915 1.00 0.00 C ATOM 428 NE ARG A 31 2.718 -1.704 1.609 1.00 0.00 N ATOM 429 CZ ARG A 31 3.425 -2.444 2.456 1.00 0.00 C ATOM 430 NH1 ARG A 31 3.737 -1.970 3.654 1.00 0.00 N ATOM 431 NH2 ARG A 31 3.820 -3.661 2.106 1.00 0.00 N ATOM 0 H ARG A 31 -2.316 -1.936 0.669 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.928 0.256 -0.713 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.707 -0.278 1.803 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.172 -1.714 1.318 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.600 0.046 -0.094 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.975 1.171 1.096 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.088 0.333 1.914 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.820 -0.341 2.919 1.00 0.00 H new ATOM 0 HE ARG A 31 2.494 -2.098 0.695 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.434 -1.035 3.927 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.280 -2.540 4.303 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.581 -4.030 1.186 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.363 -4.228 2.757 1.00 0.00 H new ATOM 445 N LEU A 32 0.494 -1.067 -2.260 1.00 0.00 N ATOM 446 CA LEU A 32 1.202 -1.831 -3.281 1.00 0.00 C ATOM 447 C LEU A 32 2.708 -1.797 -3.042 1.00 0.00 C ATOM 448 O LEU A 32 3.178 -1.209 -2.067 1.00 0.00 O ATOM 449 CB LEU A 32 0.883 -1.280 -4.672 1.00 0.00 C ATOM 450 CG LEU A 32 -0.508 -1.603 -5.219 1.00 0.00 C ATOM 451 CD1 LEU A 32 -0.865 -0.662 -6.360 1.00 0.00 C ATOM 452 CD2 LEU A 32 -0.577 -3.052 -5.679 1.00 0.00 C ATOM 0 H LEU A 32 0.569 -0.055 -2.363 1.00 0.00 H new ATOM 0 HA LEU A 32 0.867 -2.866 -3.221 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.999 -0.196 -4.647 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.625 -1.664 -5.372 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.234 -1.462 -4.418 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.858 -0.907 -6.737 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.857 0.367 -5.999 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.136 -0.770 -7.163 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.574 -3.264 -6.065 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.160 -3.220 -6.465 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.366 -3.711 -4.837 1.00 0.00 H new ATOM 464 N CYS A 33 3.459 -2.428 -3.937 1.00 0.00 N ATOM 465 CA CYS A 33 4.913 -2.468 -3.824 1.00 0.00 C ATOM 466 C CYS A 33 5.492 -1.058 -3.759 1.00 0.00 C ATOM 467 O CYS A 33 6.048 -0.651 -2.740 1.00 0.00 O ATOM 468 CB CYS A 33 5.516 -3.226 -5.006 1.00 0.00 C ATOM 469 SG CYS A 33 7.232 -3.741 -4.755 1.00 0.00 S ATOM 0 H CYS A 33 3.086 -2.919 -4.749 1.00 0.00 H new ATOM 0 HA CYS A 33 5.167 -2.988 -2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.909 -4.109 -5.206 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.463 -2.595 -5.893 1.00 0.00 H new ATOM 0 HG CYS A 33 7.653 -4.376 -5.808 1.00 0.00 H new ATOM 475 N GLY A 34 5.359 -0.318 -4.856 1.00 0.00 N ATOM 476 CA GLY A 34 5.876 1.037 -4.903 1.00 0.00 C ATOM 477 C GLY A 34 6.127 1.512 -6.320 1.00 0.00 C ATOM 478 O GLY A 34 6.127 2.713 -6.588 1.00 0.00 O ATOM 0 H GLY A 34 4.903 -0.633 -5.712 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.169 1.710 -4.417 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.805 1.088 -4.336 1.00 0.00 H new ATOM 482 N ASN A 35 6.343 0.568 -7.230 1.00 0.00 N ATOM 483 CA ASN A 35 6.599 0.897 -8.628 1.00 0.00 C ATOM 484 C ASN A 35 5.352 0.672 -9.477 1.00 0.00 C ATOM 485 O ASN A 35 5.444 0.301 -10.648 1.00 0.00 O ATOM 486 CB ASN A 35 7.756 0.055 -9.168 1.00 0.00 C ATOM 487 CG ASN A 35 7.667 -1.396 -8.736 1.00 0.00 C ATOM 488 OD1 ASN A 35 8.416 -1.844 -7.868 1.00 0.00 O ATOM 489 ND2 ASN A 35 6.746 -2.137 -9.341 1.00 0.00 N ATOM 0 H ASN A 35 6.346 -0.431 -7.025 1.00 0.00 H new ATOM 0 HA ASN A 35 6.869 1.952 -8.684 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.762 0.107 -10.257 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.700 0.477 -8.823 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.638 -3.120 -9.091 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.147 -1.723 -10.055 1.00 0.00 H new ATOM 496 N ILE A 36 4.187 0.899 -8.879 1.00 0.00 N ATOM 497 CA ILE A 36 2.922 0.723 -9.581 1.00 0.00 C ATOM 498 C ILE A 36 2.135 2.028 -9.632 1.00 0.00 C ATOM 499 O ILE A 36 2.159 2.816 -8.687 1.00 0.00 O ATOM 500 CB ILE A 36 2.054 -0.361 -8.914 1.00 0.00 C ATOM 501 CG1 ILE A 36 2.803 -1.695 -8.879 1.00 0.00 C ATOM 502 CG2 ILE A 36 0.732 -0.509 -9.651 1.00 0.00 C ATOM 503 CD1 ILE A 36 2.178 -2.715 -7.953 1.00 0.00 C ATOM 0 H ILE A 36 4.093 1.205 -7.911 1.00 0.00 H new ATOM 0 HA ILE A 36 3.166 0.409 -10.596 1.00 0.00 H new ATOM 0 HB ILE A 36 1.844 -0.057 -7.889 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.842 -2.107 -9.887 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.832 -1.516 -8.568 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.130 -1.279 -9.168 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.195 0.439 -9.629 1.00 0.00 H new ATOM 0 HG23 ILE A 36 0.922 -0.794 -10.686 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.761 -3.635 -7.979 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.164 -2.323 -6.936 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.158 -2.923 -8.276 1.00 0.00 H new ATOM 515 N ASP A 37 1.437 2.248 -10.741 1.00 0.00 N ATOM 516 CA ASP A 37 0.640 3.457 -10.915 1.00 0.00 C ATOM 517 C ASP A 37 -0.813 3.109 -11.224 1.00 0.00 C ATOM 518 O ASP A 37 -1.117 2.074 -11.816 1.00 0.00 O ATOM 519 CB ASP A 37 1.220 4.320 -12.036 1.00 0.00 C ATOM 520 CG ASP A 37 1.712 5.664 -11.537 1.00 0.00 C ATOM 521 OD1 ASP A 37 2.219 5.724 -10.397 1.00 0.00 O ATOM 522 OD2 ASP A 37 1.592 6.655 -12.287 1.00 0.00 O ATOM 0 H ASP A 37 1.407 1.605 -11.532 1.00 0.00 H new ATOM 0 HA ASP A 37 0.670 4.020 -9.982 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.045 3.788 -12.510 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.459 4.476 -12.801 1.00 0.00 H new ATOM 527 N PRO A 38 -1.734 3.994 -10.812 1.00 0.00 N ATOM 528 CA PRO A 38 -3.170 3.802 -11.034 1.00 0.00 C ATOM 529 C PRO A 38 -3.554 3.939 -12.503 1.00 0.00 C ATOM 530 O PRO A 38 -4.468 3.268 -12.981 1.00 0.00 O ATOM 531 CB PRO A 38 -3.809 4.922 -10.208 1.00 0.00 C ATOM 532 CG PRO A 38 -2.760 5.976 -10.124 1.00 0.00 C ATOM 533 CD PRO A 38 -1.444 5.250 -10.100 1.00 0.00 C ATOM 0 HA PRO A 38 -3.496 2.802 -10.748 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -4.713 5.300 -10.686 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.096 4.569 -9.217 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.817 6.652 -10.977 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.887 6.583 -9.227 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.660 5.822 -10.597 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.106 5.065 -9.080 1.00 0.00 H new ATOM 541 N SER A 39 -2.848 4.812 -13.216 1.00 0.00 N ATOM 542 CA SER A 39 -3.117 5.038 -14.631 1.00 0.00 C ATOM 543 C SER A 39 -2.993 3.740 -15.422 1.00 0.00 C ATOM 544 O SER A 39 -3.799 3.460 -16.310 1.00 0.00 O ATOM 545 CB SER A 39 -2.154 6.086 -15.193 1.00 0.00 C ATOM 546 OG SER A 39 -1.051 5.472 -15.836 1.00 0.00 O ATOM 0 H SER A 39 -2.086 5.374 -12.837 1.00 0.00 H new ATOM 0 HA SER A 39 -4.139 5.405 -14.728 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.681 6.726 -15.900 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.798 6.727 -14.386 1.00 0.00 H new ATOM 0 HG SER A 39 -0.451 6.163 -16.188 1.00 0.00 H new ATOM 552 N VAL A 40 -1.976 2.949 -15.094 1.00 0.00 N ATOM 553 CA VAL A 40 -1.745 1.679 -15.772 1.00 0.00 C ATOM 554 C VAL A 40 -2.603 0.572 -15.172 1.00 0.00 C ATOM 555 O VAL A 40 -2.884 -0.434 -15.825 1.00 0.00 O ATOM 556 CB VAL A 40 -0.263 1.264 -15.696 1.00 0.00 C ATOM 557 CG1 VAL A 40 0.617 2.296 -16.384 1.00 0.00 C ATOM 558 CG2 VAL A 40 0.161 1.069 -14.248 1.00 0.00 C ATOM 0 H VAL A 40 -1.299 3.166 -14.363 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.021 1.823 -16.817 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.142 0.314 -16.217 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.660 1.986 -16.320 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.327 2.381 -17.431 1.00 0.00 H new ATOM 0 HG13 VAL A 40 0.495 3.262 -15.894 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.210 0.776 -14.212 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.026 2.002 -13.701 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.449 0.289 -13.792 1.00 0.00 H new ATOM 568 N LEU A 41 -3.019 0.763 -13.925 1.00 0.00 N ATOM 569 CA LEU A 41 -3.847 -0.220 -13.235 1.00 0.00 C ATOM 570 C LEU A 41 -5.266 -0.227 -13.796 1.00 0.00 C ATOM 571 O LEU A 41 -5.752 0.770 -14.332 1.00 0.00 O ATOM 572 CB LEU A 41 -3.882 0.075 -11.735 1.00 0.00 C ATOM 573 CG LEU A 41 -2.645 -0.346 -10.940 1.00 0.00 C ATOM 574 CD1 LEU A 41 -2.545 0.450 -9.647 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.682 -1.839 -10.647 1.00 0.00 C ATOM 0 H LEU A 41 -2.796 1.590 -13.371 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.407 -1.204 -13.395 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.030 1.146 -11.599 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.752 -0.424 -11.307 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.761 -0.136 -11.542 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.659 0.137 -9.095 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.472 1.513 -9.879 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.433 0.271 -9.040 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.794 -2.121 -10.081 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.573 -2.074 -10.065 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.705 -2.393 -11.585 1.00 0.00 H new ATOM 587 N PRO A 42 -5.947 -1.375 -13.670 1.00 0.00 N ATOM 588 CA PRO A 42 -7.321 -1.538 -14.156 1.00 0.00 C ATOM 589 C PRO A 42 -8.325 -0.738 -13.334 1.00 0.00 C ATOM 590 O PRO A 42 -8.125 -0.511 -12.141 1.00 0.00 O ATOM 591 CB PRO A 42 -7.577 -3.039 -13.999 1.00 0.00 C ATOM 592 CG PRO A 42 -6.651 -3.470 -12.914 1.00 0.00 C ATOM 593 CD PRO A 42 -5.430 -2.603 -13.043 1.00 0.00 C ATOM 0 HA PRO A 42 -7.438 -1.176 -15.178 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.616 -3.238 -13.735 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.376 -3.574 -14.927 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.114 -3.349 -11.935 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.394 -4.524 -13.016 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.978 -2.399 -12.072 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.664 -3.076 -13.658 1.00 0.00 H new ATOM 601 N ASP A 43 -9.406 -0.312 -13.980 1.00 0.00 N ATOM 602 CA ASP A 43 -10.443 0.462 -13.307 1.00 0.00 C ATOM 603 C ASP A 43 -11.244 -0.417 -12.352 1.00 0.00 C ATOM 604 O ASP A 43 -11.788 0.064 -11.359 1.00 0.00 O ATOM 605 CB ASP A 43 -11.377 1.103 -14.335 1.00 0.00 C ATOM 606 CG ASP A 43 -12.687 1.556 -13.722 1.00 0.00 C ATOM 607 OD1 ASP A 43 -12.681 2.565 -12.986 1.00 0.00 O ATOM 608 OD2 ASP A 43 -13.720 0.903 -13.979 1.00 0.00 O ATOM 0 H ASP A 43 -9.586 -0.490 -14.968 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.958 1.248 -12.728 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -10.878 1.958 -14.792 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.580 0.388 -15.133 1.00 0.00 H new ATOM 613 N ASN A 44 -11.312 -1.708 -12.660 1.00 0.00 N ATOM 614 CA ASN A 44 -12.048 -2.654 -11.829 1.00 0.00 C ATOM 615 C ASN A 44 -11.114 -3.361 -10.851 1.00 0.00 C ATOM 616 O ASN A 44 -11.363 -4.498 -10.450 1.00 0.00 O ATOM 617 CB ASN A 44 -12.762 -3.686 -12.705 1.00 0.00 C ATOM 618 CG ASN A 44 -13.361 -3.068 -13.954 1.00 0.00 C ATOM 619 OD1 ASN A 44 -12.640 -2.654 -14.862 1.00 0.00 O ATOM 620 ND2 ASN A 44 -14.686 -3.004 -14.004 1.00 0.00 N ATOM 0 H ASN A 44 -10.867 -2.123 -13.478 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.790 -2.096 -11.257 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -12.057 -4.466 -12.991 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -13.551 -4.166 -12.126 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -15.147 -2.599 -14.819 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -15.243 -3.360 -13.227 1.00 0.00 H new ATOM 627 N TRP A 45 -10.039 -2.679 -10.471 1.00 0.00 N ATOM 628 CA TRP A 45 -9.068 -3.241 -9.539 1.00 0.00 C ATOM 629 C TRP A 45 -9.703 -3.487 -8.174 1.00 0.00 C ATOM 630 O TRP A 45 -10.546 -2.711 -7.723 1.00 0.00 O ATOM 631 CB TRP A 45 -7.868 -2.304 -9.395 1.00 0.00 C ATOM 632 CG TRP A 45 -6.755 -2.886 -8.576 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.611 -3.468 -9.043 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.682 -2.943 -7.148 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.832 -3.884 -7.991 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.466 -3.572 -6.817 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.525 -2.522 -6.115 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -5.075 -3.790 -5.499 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.136 -2.739 -4.807 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.920 -3.367 -4.508 1.00 0.00 C ATOM 0 H TRP A 45 -9.818 -1.737 -10.794 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.728 -4.197 -9.939 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.489 -2.056 -10.386 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.197 -1.371 -8.937 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.356 -3.584 -10.086 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.928 -4.350 -8.071 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.464 -2.036 -6.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.139 -4.275 -5.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.780 -2.419 -4.002 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.643 -3.521 -3.475 1.00 0.00 H new ATOM 651 N SER A 46 -9.292 -4.569 -7.522 1.00 0.00 N ATOM 652 CA SER A 46 -9.824 -4.919 -6.210 1.00 0.00 C ATOM 653 C SER A 46 -8.710 -5.395 -5.282 1.00 0.00 C ATOM 654 O SER A 46 -7.552 -5.501 -5.686 1.00 0.00 O ATOM 655 CB SER A 46 -10.892 -6.006 -6.342 1.00 0.00 C ATOM 656 OG SER A 46 -10.516 -6.977 -7.302 1.00 0.00 O ATOM 0 H SER A 46 -8.592 -5.219 -7.880 1.00 0.00 H new ATOM 0 HA SER A 46 -10.277 -4.026 -5.779 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.047 -6.486 -5.376 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.841 -5.554 -6.630 1.00 0.00 H new ATOM 0 HG SER A 46 -11.215 -7.661 -7.366 1.00 0.00 H new ATOM 662 N CYS A 47 -9.070 -5.680 -4.035 1.00 0.00 N ATOM 663 CA CYS A 47 -8.103 -6.144 -3.047 1.00 0.00 C ATOM 664 C CYS A 47 -7.423 -7.429 -3.513 1.00 0.00 C ATOM 665 O CYS A 47 -6.266 -7.687 -3.181 1.00 0.00 O ATOM 666 CB CYS A 47 -8.791 -6.378 -1.701 1.00 0.00 C ATOM 667 SG CYS A 47 -9.750 -4.951 -1.098 1.00 0.00 S ATOM 0 H CYS A 47 -10.024 -5.598 -3.685 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.342 -5.373 -2.930 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.455 -7.238 -1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.035 -6.634 -0.958 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.566 -4.552 -2.028 1.00 0.00 H new ATOM 672 N ASP A 48 -8.150 -8.229 -4.285 1.00 0.00 N ATOM 673 CA ASP A 48 -7.617 -9.486 -4.798 1.00 0.00 C ATOM 674 C ASP A 48 -6.453 -9.234 -5.752 1.00 0.00 C ATOM 675 O ASP A 48 -5.668 -10.137 -6.039 1.00 0.00 O ATOM 676 CB ASP A 48 -8.715 -10.276 -5.512 1.00 0.00 C ATOM 677 CG ASP A 48 -8.185 -11.530 -6.180 1.00 0.00 C ATOM 678 OD1 ASP A 48 -7.584 -12.368 -5.476 1.00 0.00 O ATOM 679 OD2 ASP A 48 -8.371 -11.673 -7.407 1.00 0.00 O ATOM 0 H ASP A 48 -9.109 -8.030 -4.569 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.251 -10.069 -3.953 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.488 -10.549 -4.793 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.187 -9.641 -6.261 1.00 0.00 H new ATOM 684 N GLN A 49 -6.350 -8.002 -6.238 1.00 0.00 N ATOM 685 CA GLN A 49 -5.283 -7.632 -7.160 1.00 0.00 C ATOM 686 C GLN A 49 -4.163 -6.897 -6.431 1.00 0.00 C ATOM 687 O GLN A 49 -3.471 -6.064 -7.015 1.00 0.00 O ATOM 688 CB GLN A 49 -5.834 -6.757 -8.287 1.00 0.00 C ATOM 689 CG GLN A 49 -6.695 -7.518 -9.283 1.00 0.00 C ATOM 690 CD GLN A 49 -7.346 -6.608 -10.306 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.665 -5.898 -11.045 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.673 -6.626 -10.354 1.00 0.00 N ATOM 0 H GLN A 49 -6.992 -7.243 -6.009 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.874 -8.547 -7.587 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.423 -5.949 -7.853 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -5.001 -6.295 -8.818 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.081 -8.257 -9.798 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.469 -8.066 -8.745 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.198 -7.230 -9.722 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.167 -6.035 -11.023 1.00 0.00 H new ATOM 701 N ASN A 50 -3.992 -7.210 -5.151 1.00 0.00 N ATOM 702 CA ASN A 50 -2.957 -6.578 -4.341 1.00 0.00 C ATOM 703 C ASN A 50 -1.690 -7.426 -4.319 1.00 0.00 C ATOM 704 O ASN A 50 -1.726 -8.625 -4.600 1.00 0.00 O ATOM 705 CB ASN A 50 -3.461 -6.357 -2.913 1.00 0.00 C ATOM 706 CG ASN A 50 -2.806 -5.162 -2.247 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.728 -4.079 -2.827 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.331 -5.355 -1.022 1.00 0.00 N ATOM 0 H ASN A 50 -4.557 -7.897 -4.652 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.719 -5.613 -4.789 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.541 -6.213 -2.930 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.268 -7.251 -2.320 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.879 -4.588 -0.523 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.418 -6.270 -0.580 1.00 0.00 H new ATOM 715 N THR A 51 -0.568 -6.797 -3.983 1.00 0.00 N ATOM 716 CA THR A 51 0.711 -7.493 -3.924 1.00 0.00 C ATOM 717 C THR A 51 1.039 -7.922 -2.499 1.00 0.00 C ATOM 718 O THR A 51 1.833 -8.837 -2.283 1.00 0.00 O ATOM 719 CB THR A 51 1.855 -6.611 -4.459 1.00 0.00 C ATOM 720 OG1 THR A 51 1.958 -5.415 -3.678 1.00 0.00 O ATOM 721 CG2 THR A 51 1.625 -6.251 -5.919 1.00 0.00 C ATOM 0 H THR A 51 -0.520 -5.806 -3.747 1.00 0.00 H new ATOM 0 HA THR A 51 0.619 -8.378 -4.554 1.00 0.00 H new ATOM 0 HB THR A 51 2.784 -7.175 -4.383 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.689 -4.861 -4.023 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.446 -5.628 -6.274 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.577 -7.162 -6.515 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.687 -5.704 -6.016 1.00 0.00 H new ATOM 729 N ASP A 52 0.422 -7.256 -1.529 1.00 0.00 N ATOM 730 CA ASP A 52 0.647 -7.570 -0.123 1.00 0.00 C ATOM 731 C ASP A 52 -0.370 -8.592 0.376 1.00 0.00 C ATOM 732 O ASP A 52 -1.557 -8.291 0.501 1.00 0.00 O ATOM 733 CB ASP A 52 0.569 -6.299 0.725 1.00 0.00 C ATOM 734 CG ASP A 52 1.096 -6.508 2.131 1.00 0.00 C ATOM 735 OD1 ASP A 52 1.754 -7.542 2.372 1.00 0.00 O ATOM 736 OD2 ASP A 52 0.851 -5.636 2.991 1.00 0.00 O ATOM 0 H ASP A 52 -0.238 -6.495 -1.691 1.00 0.00 H new ATOM 0 HA ASP A 52 1.644 -8.000 -0.028 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.140 -5.507 0.240 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.466 -5.962 0.775 1.00 0.00 H new ATOM 741 N VAL A 53 0.103 -9.801 0.657 1.00 0.00 N ATOM 742 CA VAL A 53 -0.765 -10.868 1.142 1.00 0.00 C ATOM 743 C VAL A 53 -1.522 -10.435 2.393 1.00 0.00 C ATOM 744 O VAL A 53 -2.600 -10.951 2.686 1.00 0.00 O ATOM 745 CB VAL A 53 0.037 -12.145 1.457 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.764 -12.638 0.215 1.00 0.00 C ATOM 747 CG2 VAL A 53 1.016 -11.892 2.593 1.00 0.00 C ATOM 0 H VAL A 53 1.083 -10.067 0.557 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.478 -11.083 0.346 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.659 -12.922 1.774 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.325 -13.541 0.456 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.038 -12.860 -0.567 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.450 -11.867 -0.135 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.574 -12.805 2.802 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.709 -11.101 2.307 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.468 -11.589 3.485 1.00 0.00 H new ATOM 757 N GLN A 54 -0.950 -9.485 3.125 1.00 0.00 N ATOM 758 CA GLN A 54 -1.571 -8.983 4.344 1.00 0.00 C ATOM 759 C GLN A 54 -2.857 -8.225 4.028 1.00 0.00 C ATOM 760 O GLN A 54 -3.733 -8.086 4.882 1.00 0.00 O ATOM 761 CB GLN A 54 -0.601 -8.071 5.098 1.00 0.00 C ATOM 762 CG GLN A 54 0.740 -8.723 5.394 1.00 0.00 C ATOM 763 CD GLN A 54 1.346 -8.246 6.700 1.00 0.00 C ATOM 764 OE1 GLN A 54 0.875 -7.278 7.298 1.00 0.00 O ATOM 765 NE2 GLN A 54 2.396 -8.923 7.149 1.00 0.00 N ATOM 0 H GLN A 54 -0.058 -9.048 2.895 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.819 -9.838 4.973 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.435 -7.167 4.512 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.061 -7.762 6.037 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.613 -9.805 5.431 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.431 -8.510 4.578 1.00 0.00 H new ATOM 0 HE21 GLN A 54 2.753 -9.719 6.621 1.00 0.00 H new ATOM 0 HE22 GLN A 54 2.845 -8.647 8.022 1.00 0.00 H new ATOM 774 N TYR A 55 -2.963 -7.738 2.797 1.00 0.00 N ATOM 775 CA TYR A 55 -4.140 -6.992 2.370 1.00 0.00 C ATOM 776 C TYR A 55 -4.472 -7.288 0.910 1.00 0.00 C ATOM 777 O TYR A 55 -4.627 -6.376 0.100 1.00 0.00 O ATOM 778 CB TYR A 55 -3.916 -5.491 2.558 1.00 0.00 C ATOM 779 CG TYR A 55 -3.458 -5.118 3.950 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.122 -5.229 4.316 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.361 -4.655 4.900 1.00 0.00 C ATOM 782 CE1 TYR A 55 -1.699 -4.890 5.587 1.00 0.00 C ATOM 783 CE2 TYR A 55 -3.946 -4.312 6.172 1.00 0.00 C ATOM 784 CZ TYR A 55 -2.614 -4.431 6.511 1.00 0.00 C ATOM 785 OH TYR A 55 -2.198 -4.092 7.778 1.00 0.00 O ATOM 0 H TYR A 55 -2.248 -7.846 2.078 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.981 -7.307 2.988 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.174 -5.150 1.836 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.843 -4.963 2.336 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.402 -5.586 3.595 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.405 -4.562 4.639 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.657 -4.984 5.855 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.661 -3.952 6.898 1.00 0.00 H new ATOM 0 HH TYR A 55 -2.966 -3.787 8.304 1.00 0.00 H new ATOM 795 N ASN A 56 -4.581 -8.572 0.584 1.00 0.00 N ATOM 796 CA ASN A 56 -4.894 -8.991 -0.778 1.00 0.00 C ATOM 797 C ASN A 56 -6.294 -9.593 -0.853 1.00 0.00 C ATOM 798 O ASN A 56 -6.608 -10.348 -1.773 1.00 0.00 O ATOM 799 CB ASN A 56 -3.863 -10.007 -1.271 1.00 0.00 C ATOM 800 CG ASN A 56 -4.199 -11.424 -0.849 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.775 -12.193 -1.619 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.841 -11.776 0.380 1.00 0.00 N ATOM 0 H ASN A 56 -4.457 -9.340 1.244 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.861 -8.110 -1.419 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.802 -9.960 -2.358 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.880 -9.739 -0.884 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.042 -12.717 0.720 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.365 -11.106 0.984 1.00 0.00 H new ATOM 809 N ARG A 57 -7.132 -9.252 0.121 1.00 0.00 N ATOM 810 CA ARG A 57 -8.498 -9.759 0.166 1.00 0.00 C ATOM 811 C ARG A 57 -9.486 -8.635 0.464 1.00 0.00 C ATOM 812 O ARG A 57 -9.120 -7.609 1.038 1.00 0.00 O ATOM 813 CB ARG A 57 -8.623 -10.856 1.224 1.00 0.00 C ATOM 814 CG ARG A 57 -7.725 -12.056 0.967 1.00 0.00 C ATOM 815 CD ARG A 57 -8.530 -13.271 0.532 1.00 0.00 C ATOM 816 NE ARG A 57 -7.719 -14.485 0.512 1.00 0.00 N ATOM 817 CZ ARG A 57 -8.091 -15.607 -0.094 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.255 -15.669 -0.725 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.298 -16.671 -0.069 1.00 0.00 N ATOM 0 H ARG A 57 -6.889 -8.627 0.889 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.735 -10.178 -0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.383 -10.436 2.201 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.659 -11.191 1.267 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.995 -11.807 0.197 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.166 -12.294 1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.373 -13.409 1.209 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.944 -13.095 -0.461 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.818 -14.471 0.989 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.868 -14.854 -0.746 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.538 -16.532 -1.189 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.402 -16.628 0.416 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.585 -17.532 -0.535 1.00 0.00 H new ATOM 833 N CYS A 58 -10.739 -8.835 0.071 1.00 0.00 N ATOM 834 CA CYS A 58 -11.780 -7.839 0.295 1.00 0.00 C ATOM 835 C CYS A 58 -12.363 -7.967 1.699 1.00 0.00 C ATOM 836 O CYS A 58 -13.270 -7.226 2.076 1.00 0.00 O ATOM 837 CB CYS A 58 -12.891 -7.990 -0.746 1.00 0.00 C ATOM 838 SG CYS A 58 -12.469 -7.321 -2.387 1.00 0.00 S ATOM 0 H CYS A 58 -11.059 -9.679 -0.405 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.330 -6.851 0.197 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.137 -9.047 -0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.787 -7.488 -0.381 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.507 -6.455 -2.268 1.00 0.00 H new ATOM 843 N ASP A 59 -11.834 -8.913 2.468 1.00 0.00 N ATOM 844 CA ASP A 59 -12.301 -9.138 3.832 1.00 0.00 C ATOM 845 C ASP A 59 -11.332 -8.534 4.844 1.00 0.00 C ATOM 846 O ASP A 59 -11.712 -8.223 5.973 1.00 0.00 O ATOM 847 CB ASP A 59 -12.466 -10.635 4.096 1.00 0.00 C ATOM 848 CG ASP A 59 -13.435 -10.920 5.227 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.387 -10.132 5.406 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.241 -11.931 5.934 1.00 0.00 O ATOM 0 H ASP A 59 -11.083 -9.536 2.171 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.268 -8.648 3.945 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.818 -11.125 3.188 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.495 -11.068 4.336 1.00 0.00 H new ATOM 855 N ILE A 60 -10.079 -8.372 4.432 1.00 0.00 N ATOM 856 CA ILE A 60 -9.056 -7.806 5.303 1.00 0.00 C ATOM 857 C ILE A 60 -9.297 -6.318 5.538 1.00 0.00 C ATOM 858 O ILE A 60 -9.425 -5.529 4.602 1.00 0.00 O ATOM 859 CB ILE A 60 -7.646 -8.000 4.715 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.354 -9.488 4.512 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.602 -7.369 5.624 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.221 -9.755 3.547 1.00 0.00 C ATOM 0 H ILE A 60 -9.748 -8.625 3.501 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.120 -8.337 6.253 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.602 -7.505 3.745 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.113 -9.937 5.475 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.255 -9.980 4.147 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.611 -7.514 5.195 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.802 -6.302 5.722 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.644 -7.838 6.607 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.070 -10.830 3.452 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.467 -9.335 2.572 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.308 -9.292 3.921 1.00 0.00 H new ATOM 874 N PRO A 61 -9.358 -5.924 6.818 1.00 0.00 N ATOM 875 CA PRO A 61 -9.581 -4.528 7.207 1.00 0.00 C ATOM 876 C PRO A 61 -8.384 -3.640 6.889 1.00 0.00 C ATOM 877 O PRO A 61 -7.268 -4.127 6.708 1.00 0.00 O ATOM 878 CB PRO A 61 -9.798 -4.612 8.720 1.00 0.00 C ATOM 879 CG PRO A 61 -9.085 -5.852 9.137 1.00 0.00 C ATOM 880 CD PRO A 61 -9.214 -6.810 7.986 1.00 0.00 C ATOM 0 HA PRO A 61 -10.416 -4.083 6.667 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.396 -3.735 9.227 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.859 -4.664 8.965 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -8.038 -5.645 9.357 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.525 -6.269 10.043 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.338 -7.452 7.898 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.078 -7.464 8.103 1.00 0.00 H new ATOM 888 N GLU A 62 -8.623 -2.334 6.822 1.00 0.00 N ATOM 889 CA GLU A 62 -7.563 -1.378 6.524 1.00 0.00 C ATOM 890 C GLU A 62 -6.627 -1.214 7.719 1.00 0.00 C ATOM 891 O GLU A 62 -6.914 -1.695 8.814 1.00 0.00 O ATOM 892 CB GLU A 62 -8.160 -0.022 6.141 1.00 0.00 C ATOM 893 CG GLU A 62 -9.097 -0.086 4.946 1.00 0.00 C ATOM 894 CD GLU A 62 -10.006 1.124 4.852 1.00 0.00 C ATOM 895 OE1 GLU A 62 -9.611 2.114 4.202 1.00 0.00 O ATOM 896 OE2 GLU A 62 -11.113 1.079 5.428 1.00 0.00 O ATOM 0 H GLU A 62 -9.541 -1.914 6.970 1.00 0.00 H new ATOM 0 HA GLU A 62 -6.987 -1.764 5.683 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.702 0.382 6.996 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.350 0.673 5.920 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.509 -0.166 4.032 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.705 -0.988 5.014 1.00 0.00 H new ATOM 903 N GLU A 63 -5.508 -0.532 7.497 1.00 0.00 N ATOM 904 CA GLU A 63 -4.529 -0.306 8.554 1.00 0.00 C ATOM 905 C GLU A 63 -5.128 0.533 9.679 1.00 0.00 C ATOM 906 O GLU A 63 -5.767 1.557 9.434 1.00 0.00 O ATOM 907 CB GLU A 63 -3.288 0.388 7.991 1.00 0.00 C ATOM 908 CG GLU A 63 -2.213 -0.576 7.518 1.00 0.00 C ATOM 909 CD GLU A 63 -2.421 -1.024 6.084 1.00 0.00 C ATOM 910 OE1 GLU A 63 -3.528 -0.804 5.550 1.00 0.00 O ATOM 911 OE2 GLU A 63 -1.478 -1.594 5.498 1.00 0.00 O ATOM 0 H GLU A 63 -5.257 -0.127 6.595 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.241 -1.275 8.960 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -3.585 1.025 7.158 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -2.868 1.040 8.757 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.237 -0.099 7.608 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -2.201 -1.450 8.170 1.00 0.00 H new