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 -142:sc= 0.33 USER MOD Set 1.2: A 26 CYS SG : rot 159:sc= 0.429 USER MOD Set 1.3: A 47 CYS SG : rot 52:sc= 0.507 USER MOD Set 1.4: A 58 CYS SG : rot -23:sc= 0.604 USER MOD Set 2.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 49 GLN : amide:sc= -1.61 K(o=-1.6,f=-4.7!) USER MOD Set 3.1: A 22 SER OG : rot -119:sc= 0.0179 USER MOD Set 3.2: A 44 ASN : amide:sc= 0.0223 X(o=0.04,f=0.44) USER MOD Single : A 20 GLN : amide:sc= -0.111 K(o=-0.11,f=-0.96) USER MOD Single : A 25 ASN : amide:sc= -0.149 X(o=-0.15,f=-0.26) USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.0443 (180deg=-0.359) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.708 X(o=-0.71,f=-0.27) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.802 X(o=-0.8,f=-0.46) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 TYR OH : rot 134:sc= 0.416 USER MOD Single : A 56 ASN : amide:sc= -0.498 K(o=-0.5,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.175 4.621 -3.313 1.00 0.00 N ATOM 193 CA VAL A 17 1.014 4.534 -4.191 1.00 0.00 C ATOM 194 C VAL A 17 -0.083 3.678 -3.569 1.00 0.00 C ATOM 195 O VAL A 17 0.128 2.503 -3.269 1.00 0.00 O ATOM 196 CB VAL A 17 1.392 3.947 -5.564 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.252 4.929 -6.346 1.00 0.00 C ATOM 198 CG2 VAL A 17 2.109 2.616 -5.395 1.00 0.00 C ATOM 0 HA VAL A 17 0.644 5.550 -4.328 1.00 0.00 H new ATOM 0 HB VAL A 17 0.477 3.772 -6.129 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.509 4.497 -7.313 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.699 5.856 -6.498 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.165 5.138 -5.788 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.369 2.216 -6.375 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.017 2.764 -4.811 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.455 1.914 -4.878 1.00 0.00 H new ATOM 208 N TRP A 18 -1.254 4.274 -3.379 1.00 0.00 N ATOM 209 CA TRP A 18 -2.386 3.565 -2.793 1.00 0.00 C ATOM 210 C TRP A 18 -3.467 3.307 -3.837 1.00 0.00 C ATOM 211 O TRP A 18 -3.712 4.140 -4.710 1.00 0.00 O ATOM 212 CB TRP A 18 -2.967 4.366 -1.626 1.00 0.00 C ATOM 213 CG TRP A 18 -1.994 4.573 -0.505 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.933 5.432 -0.489 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.993 3.907 0.762 1.00 0.00 C ATOM 216 NE1 TRP A 18 -0.272 5.340 0.712 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.903 4.412 1.497 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.807 2.934 1.348 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.608 3.975 2.786 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.513 2.501 2.627 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.422 3.022 3.335 1.00 0.00 C ATOM 0 H TRP A 18 -1.445 5.246 -3.622 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.029 2.604 -2.423 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.301 5.337 -1.992 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.847 3.850 -1.243 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.654 6.087 -1.301 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.555 5.876 0.976 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.651 2.528 0.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.233 4.374 3.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.135 1.748 3.089 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.220 2.664 4.334 1.00 0.00 H new ATOM 232 N VAL A 19 -4.111 2.148 -3.742 1.00 0.00 N ATOM 233 CA VAL A 19 -5.167 1.782 -4.678 1.00 0.00 C ATOM 234 C VAL A 19 -6.469 1.475 -3.945 1.00 0.00 C ATOM 235 O VAL A 19 -6.496 0.661 -3.023 1.00 0.00 O ATOM 236 CB VAL A 19 -4.767 0.559 -5.524 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.753 0.954 -6.587 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.217 -0.547 -4.636 1.00 0.00 C ATOM 0 H VAL A 19 -3.920 1.447 -3.026 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.317 2.637 -5.337 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.657 0.181 -6.027 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.482 0.077 -7.175 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.188 1.710 -7.241 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.862 1.359 -6.107 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.940 -1.403 -5.251 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.338 -0.183 -4.103 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.978 -0.848 -3.917 1.00 0.00 H new ATOM 248 N GLN A 20 -7.546 2.132 -4.363 1.00 0.00 N ATOM 249 CA GLN A 20 -8.851 1.930 -3.746 1.00 0.00 C ATOM 250 C GLN A 20 -9.633 0.840 -4.472 1.00 0.00 C ATOM 251 O GLN A 20 -9.756 0.861 -5.697 1.00 0.00 O ATOM 252 CB GLN A 20 -9.649 3.235 -3.749 1.00 0.00 C ATOM 253 CG GLN A 20 -10.764 3.269 -2.717 1.00 0.00 C ATOM 254 CD GLN A 20 -11.884 4.216 -3.100 1.00 0.00 C ATOM 255 OE1 GLN A 20 -12.243 4.330 -4.272 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.444 4.902 -2.110 1.00 0.00 N ATOM 0 H GLN A 20 -7.540 2.809 -5.126 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.692 1.613 -2.715 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.969 4.067 -3.565 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.078 3.387 -4.740 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.169 2.265 -2.592 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.353 3.569 -1.753 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.115 4.776 -1.153 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.203 5.554 -2.307 1.00 0.00 H new ATOM 265 N CYS A 21 -10.159 -0.112 -3.709 1.00 0.00 N ATOM 266 CA CYS A 21 -10.929 -1.211 -4.278 1.00 0.00 C ATOM 267 C CYS A 21 -12.030 -0.687 -5.195 1.00 0.00 C ATOM 268 O CYS A 21 -12.500 0.440 -5.036 1.00 0.00 O ATOM 269 CB CYS A 21 -11.540 -2.064 -3.165 1.00 0.00 C ATOM 270 SG CYS A 21 -12.150 -3.688 -3.722 1.00 0.00 S ATOM 0 H CYS A 21 -10.066 -0.144 -2.694 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.252 -1.828 -4.869 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.792 -2.216 -2.387 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.365 -1.514 -2.712 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.249 -3.978 -3.091 1.00 0.00 H new ATOM 275 N SER A 22 -12.437 -1.512 -6.155 1.00 0.00 N ATOM 276 CA SER A 22 -13.480 -1.130 -7.099 1.00 0.00 C ATOM 277 C SER A 22 -14.863 -1.292 -6.476 1.00 0.00 C ATOM 278 O SER A 22 -15.802 -0.576 -6.826 1.00 0.00 O ATOM 279 CB SER A 22 -13.380 -1.975 -8.371 1.00 0.00 C ATOM 280 OG SER A 22 -14.515 -1.788 -9.199 1.00 0.00 O ATOM 0 H SER A 22 -12.060 -2.449 -6.299 1.00 0.00 H new ATOM 0 HA SER A 22 -13.337 -0.080 -7.355 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.477 -1.706 -8.920 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.289 -3.028 -8.105 1.00 0.00 H new ATOM 0 HG SER A 22 -14.981 -2.643 -9.314 1.00 0.00 H new ATOM 286 N PHE A 23 -14.981 -2.237 -5.549 1.00 0.00 N ATOM 287 CA PHE A 23 -16.249 -2.494 -4.876 1.00 0.00 C ATOM 288 C PHE A 23 -16.584 -1.371 -3.899 1.00 0.00 C ATOM 289 O PHE A 23 -15.711 -0.805 -3.242 1.00 0.00 O ATOM 290 CB PHE A 23 -16.195 -3.831 -4.135 1.00 0.00 C ATOM 291 CG PHE A 23 -16.021 -5.014 -5.044 1.00 0.00 C ATOM 292 CD1 PHE A 23 -16.981 -5.321 -5.994 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.898 -5.820 -4.947 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.824 -6.409 -6.833 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.735 -6.908 -5.783 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.700 -7.204 -6.726 1.00 0.00 C ATOM 0 H PHE A 23 -14.214 -2.837 -5.247 1.00 0.00 H new ATOM 0 HA PHE A 23 -17.032 -2.538 -5.634 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.372 -3.808 -3.420 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.113 -3.956 -3.561 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.863 -4.703 -6.081 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.142 -5.595 -4.210 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.579 -6.637 -7.571 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.854 -7.527 -5.699 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.576 -8.056 -7.378 1.00 0.00 H new ATOM 306 N PRO A 24 -17.880 -1.040 -3.801 1.00 0.00 N ATOM 307 CA PRO A 24 -18.361 0.018 -2.907 1.00 0.00 C ATOM 308 C PRO A 24 -18.248 -0.370 -1.437 1.00 0.00 C ATOM 309 O PRO A 24 -17.742 0.398 -0.620 1.00 0.00 O ATOM 310 CB PRO A 24 -19.830 0.178 -3.307 1.00 0.00 C ATOM 311 CG PRO A 24 -20.212 -1.141 -3.885 1.00 0.00 C ATOM 312 CD PRO A 24 -18.975 -1.673 -4.555 1.00 0.00 C ATOM 0 HA PRO A 24 -17.776 0.933 -3.005 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.450 0.427 -2.446 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -19.957 0.980 -4.034 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.559 -1.822 -3.108 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.027 -1.032 -4.600 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.924 -2.760 -4.500 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.943 -1.405 -5.611 1.00 0.00 H new ATOM 320 N ASN A 25 -18.723 -1.567 -1.107 1.00 0.00 N ATOM 321 CA ASN A 25 -18.675 -2.056 0.266 1.00 0.00 C ATOM 322 C ASN A 25 -17.244 -2.052 0.795 1.00 0.00 C ATOM 323 O ASN A 25 -17.017 -1.989 2.004 1.00 0.00 O ATOM 324 CB ASN A 25 -19.256 -3.469 0.347 1.00 0.00 C ATOM 325 CG ASN A 25 -18.671 -4.395 -0.701 1.00 0.00 C ATOM 326 OD1 ASN A 25 -19.249 -4.583 -1.772 1.00 0.00 O ATOM 327 ND2 ASN A 25 -17.519 -4.981 -0.396 1.00 0.00 N ATOM 0 H ASN A 25 -19.145 -2.216 -1.771 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.274 -1.388 0.884 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -19.066 -3.881 1.338 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -20.338 -3.422 0.223 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -17.078 -5.616 -1.061 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -17.075 -4.796 0.504 1.00 0.00 H new ATOM 334 N CYS A 26 -16.281 -2.119 -0.118 1.00 0.00 N ATOM 335 CA CYS A 26 -14.872 -2.124 0.254 1.00 0.00 C ATOM 336 C CYS A 26 -14.340 -0.699 0.389 1.00 0.00 C ATOM 337 O CYS A 26 -14.154 -0.197 1.497 1.00 0.00 O ATOM 338 CB CYS A 26 -14.050 -2.890 -0.784 1.00 0.00 C ATOM 339 SG CYS A 26 -13.464 -4.518 -0.214 1.00 0.00 S ATOM 0 H CYS A 26 -16.452 -2.171 -1.122 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.779 -2.622 1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.654 -3.027 -1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.189 -2.285 -1.068 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.180 -5.261 -1.242 1.00 0.00 H new ATOM 344 N GLY A 27 -14.098 -0.054 -0.748 1.00 0.00 N ATOM 345 CA GLY A 27 -13.591 1.306 -0.735 1.00 0.00 C ATOM 346 C GLY A 27 -12.364 1.459 0.141 1.00 0.00 C ATOM 347 O GLY A 27 -12.106 2.536 0.679 1.00 0.00 O ATOM 0 H GLY A 27 -14.244 -0.448 -1.677 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.347 1.609 -1.753 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.372 1.978 -0.381 1.00 0.00 H new ATOM 351 N LYS A 28 -11.605 0.378 0.287 1.00 0.00 N ATOM 352 CA LYS A 28 -10.398 0.395 1.105 1.00 0.00 C ATOM 353 C LYS A 28 -9.165 0.666 0.249 1.00 0.00 C ATOM 354 O LYS A 28 -9.091 0.237 -0.903 1.00 0.00 O ATOM 355 CB LYS A 28 -10.237 -0.936 1.842 1.00 0.00 C ATOM 356 CG LYS A 28 -11.382 -1.248 2.790 1.00 0.00 C ATOM 357 CD LYS A 28 -11.144 -2.545 3.545 1.00 0.00 C ATOM 358 CE LYS A 28 -12.286 -2.852 4.500 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.601 -2.879 3.802 1.00 0.00 N ATOM 0 H LYS A 28 -11.805 -0.521 -0.151 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.496 1.198 1.836 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.153 -1.739 1.110 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.304 -0.919 2.405 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.501 -0.429 3.500 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.313 -1.319 2.227 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.032 -3.365 2.835 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.210 -2.476 4.103 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.110 -3.815 4.979 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.310 -2.102 5.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.309 -3.333 4.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.900 -1.906 3.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.513 -3.417 2.916 1.00 0.00 H new ATOM 373 N TRP A 29 -8.199 1.378 0.819 1.00 0.00 N ATOM 374 CA TRP A 29 -6.969 1.705 0.108 1.00 0.00 C ATOM 375 C TRP A 29 -5.868 0.702 0.436 1.00 0.00 C ATOM 376 O TRP A 29 -5.228 0.790 1.484 1.00 0.00 O ATOM 377 CB TRP A 29 -6.509 3.120 0.463 1.00 0.00 C ATOM 378 CG TRP A 29 -7.358 4.191 -0.151 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.424 4.823 0.424 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.213 4.756 -1.458 1.00 0.00 C ATOM 381 NE1 TRP A 29 -8.950 5.745 -0.448 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.224 5.724 -1.609 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.325 4.538 -2.516 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.371 6.471 -2.775 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.473 5.280 -3.672 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.488 6.238 -3.794 1.00 0.00 C ATOM 0 H TRP A 29 -8.244 1.740 1.772 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.174 1.656 -0.961 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.517 3.236 1.547 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.477 3.252 0.136 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.798 4.627 1.418 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.751 6.348 -0.261 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.538 3.803 -2.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.154 7.208 -2.872 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.794 5.119 -4.496 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.575 6.803 -4.710 1.00 0.00 H new ATOM 397 N ARG A 30 -5.653 -0.250 -0.465 1.00 0.00 N ATOM 398 CA ARG A 30 -4.629 -1.270 -0.270 1.00 0.00 C ATOM 399 C ARG A 30 -3.240 -0.708 -0.555 1.00 0.00 C ATOM 400 O ARG A 30 -3.074 0.160 -1.412 1.00 0.00 O ATOM 401 CB ARG A 30 -4.899 -2.474 -1.174 1.00 0.00 C ATOM 402 CG ARG A 30 -6.282 -3.077 -0.989 1.00 0.00 C ATOM 403 CD ARG A 30 -6.367 -3.893 0.292 1.00 0.00 C ATOM 404 NE ARG A 30 -6.872 -3.103 1.411 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.409 -3.636 2.504 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.509 -4.953 2.623 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.847 -2.851 3.480 1.00 0.00 N ATOM 0 H ARG A 30 -6.174 -0.337 -1.338 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.666 -1.591 0.771 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.781 -2.170 -2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.149 -3.240 -0.978 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.027 -2.281 -0.965 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.521 -3.712 -1.843 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.018 -4.752 0.132 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.380 -4.283 0.540 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.809 -2.087 1.351 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.173 -5.560 1.875 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.921 -5.359 3.463 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.772 -1.838 3.392 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.259 -3.261 4.318 1.00 0.00 H new ATOM 421 N ARG A 31 -2.244 -1.208 0.170 1.00 0.00 N ATOM 422 CA ARG A 31 -0.870 -0.755 -0.004 1.00 0.00 C ATOM 423 C ARG A 31 -0.186 -1.514 -1.137 1.00 0.00 C ATOM 424 O ARG A 31 -0.551 -2.649 -1.448 1.00 0.00 O ATOM 425 CB ARG A 31 -0.082 -0.938 1.295 1.00 0.00 C ATOM 426 CG ARG A 31 -0.287 0.188 2.295 1.00 0.00 C ATOM 427 CD ARG A 31 0.702 0.098 3.447 1.00 0.00 C ATOM 428 NE ARG A 31 0.163 0.668 4.678 1.00 0.00 N ATOM 429 CZ ARG A 31 0.916 1.034 5.710 1.00 0.00 C ATOM 430 NH1 ARG A 31 2.232 0.889 5.658 1.00 0.00 N ATOM 431 NH2 ARG A 31 0.351 1.546 6.796 1.00 0.00 N ATOM 0 H ARG A 31 -2.364 -1.927 0.883 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.893 0.304 -0.261 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.374 -1.881 1.757 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.979 -1.014 1.059 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.174 1.148 1.791 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.305 0.150 2.684 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.967 -0.946 3.617 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.620 0.620 3.178 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.847 0.792 4.750 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.669 0.496 4.825 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.808 1.171 6.451 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.662 1.659 6.839 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.930 1.827 7.588 1.00 0.00 H new ATOM 445 N LEU A 32 0.807 -0.880 -1.751 1.00 0.00 N ATOM 446 CA LEU A 32 1.542 -1.495 -2.851 1.00 0.00 C ATOM 447 C LEU A 32 3.046 -1.319 -2.666 1.00 0.00 C ATOM 448 O LEU A 32 3.491 -0.489 -1.873 1.00 0.00 O ATOM 449 CB LEU A 32 1.106 -0.887 -4.185 1.00 0.00 C ATOM 450 CG LEU A 32 -0.197 -1.428 -4.775 1.00 0.00 C ATOM 451 CD1 LEU A 32 -0.696 -0.519 -5.888 1.00 0.00 C ATOM 452 CD2 LEU A 32 0.000 -2.846 -5.291 1.00 0.00 C ATOM 0 H LEU A 32 1.122 0.059 -1.506 1.00 0.00 H new ATOM 0 HA LEU A 32 1.317 -2.562 -2.854 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.003 0.190 -4.054 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.903 -1.045 -4.911 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.949 -1.450 -3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.624 -0.919 -6.296 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.876 0.479 -5.489 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.054 -0.465 -6.677 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.937 -3.215 -5.707 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.767 -2.848 -6.066 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.312 -3.492 -4.470 1.00 0.00 H new ATOM 464 N CYS A 33 3.823 -2.103 -3.405 1.00 0.00 N ATOM 465 CA CYS A 33 5.278 -2.033 -3.324 1.00 0.00 C ATOM 466 C CYS A 33 5.764 -0.599 -3.500 1.00 0.00 C ATOM 467 O CYS A 33 6.304 0.003 -2.573 1.00 0.00 O ATOM 468 CB CYS A 33 5.913 -2.934 -4.384 1.00 0.00 C ATOM 469 SG CYS A 33 6.258 -4.615 -3.815 1.00 0.00 S ATOM 0 H CYS A 33 3.470 -2.794 -4.067 1.00 0.00 H new ATOM 0 HA CYS A 33 5.579 -2.380 -2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.250 -2.983 -5.248 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.844 -2.478 -4.722 1.00 0.00 H new ATOM 0 HG CYS A 33 6.792 -5.300 -4.783 1.00 0.00 H new ATOM 475 N GLY A 34 5.569 -0.056 -4.699 1.00 0.00 N ATOM 476 CA GLY A 34 5.995 1.303 -4.976 1.00 0.00 C ATOM 477 C GLY A 34 6.163 1.566 -6.459 1.00 0.00 C ATOM 478 O GLY A 34 6.124 2.714 -6.901 1.00 0.00 O ATOM 0 H GLY A 34 5.124 -0.534 -5.483 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.264 2.000 -4.567 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.939 1.496 -4.467 1.00 0.00 H new ATOM 482 N ASN A 35 6.353 0.501 -7.230 1.00 0.00 N ATOM 483 CA ASN A 35 6.530 0.622 -8.673 1.00 0.00 C ATOM 484 C ASN A 35 5.207 0.415 -9.403 1.00 0.00 C ATOM 485 O ASN A 35 5.185 0.012 -10.567 1.00 0.00 O ATOM 486 CB ASN A 35 7.564 -0.391 -9.168 1.00 0.00 C ATOM 487 CG ASN A 35 7.316 -1.784 -8.621 1.00 0.00 C ATOM 488 OD1 ASN A 35 8.058 -2.269 -7.767 1.00 0.00 O ATOM 489 ND2 ASN A 35 6.267 -2.434 -9.112 1.00 0.00 N ATOM 0 H ASN A 35 6.388 -0.456 -6.880 1.00 0.00 H new ATOM 0 HA ASN A 35 6.888 1.629 -8.887 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.545 -0.423 -10.257 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.561 -0.061 -8.876 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.049 -3.374 -8.782 1.00 0.00 H new ATOM 0 HD22 ASN A 35 5.679 -1.993 -9.819 1.00 0.00 H new ATOM 496 N ILE A 36 4.107 0.693 -8.713 1.00 0.00 N ATOM 497 CA ILE A 36 2.780 0.538 -9.296 1.00 0.00 C ATOM 498 C ILE A 36 2.253 1.868 -9.823 1.00 0.00 C ATOM 499 O ILE A 36 2.579 2.931 -9.294 1.00 0.00 O ATOM 500 CB ILE A 36 1.778 -0.029 -8.273 1.00 0.00 C ATOM 501 CG1 ILE A 36 2.355 -1.275 -7.598 1.00 0.00 C ATOM 502 CG2 ILE A 36 0.455 -0.352 -8.951 1.00 0.00 C ATOM 503 CD1 ILE A 36 2.543 -2.442 -8.542 1.00 0.00 C ATOM 0 H ILE A 36 4.108 1.027 -7.749 1.00 0.00 H new ATOM 0 HA ILE A 36 2.879 -0.165 -10.123 1.00 0.00 H new ATOM 0 HB ILE A 36 1.597 0.725 -7.507 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.316 -1.023 -7.149 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.693 -1.578 -6.786 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -0.243 -0.752 -8.215 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.040 0.555 -9.389 1.00 0.00 H new ATOM 0 HG23 ILE A 36 0.619 -1.091 -9.735 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.955 -3.290 -7.995 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.581 -2.721 -8.972 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.228 -2.157 -9.340 1.00 0.00 H new ATOM 515 N ASP A 37 1.435 1.802 -10.868 1.00 0.00 N ATOM 516 CA ASP A 37 0.860 3.001 -11.466 1.00 0.00 C ATOM 517 C ASP A 37 -0.589 2.760 -11.880 1.00 0.00 C ATOM 518 O ASP A 37 -0.977 1.654 -12.257 1.00 0.00 O ATOM 519 CB ASP A 37 1.684 3.438 -12.678 1.00 0.00 C ATOM 520 CG ASP A 37 2.132 4.883 -12.583 1.00 0.00 C ATOM 521 OD1 ASP A 37 1.376 5.770 -13.032 1.00 0.00 O ATOM 522 OD2 ASP A 37 3.238 5.127 -12.058 1.00 0.00 O ATOM 0 H ASP A 37 1.155 0.931 -11.318 1.00 0.00 H new ATOM 0 HA ASP A 37 0.879 3.795 -10.719 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.559 2.795 -12.770 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.093 3.303 -13.584 1.00 0.00 H new ATOM 527 N PRO A 38 -1.409 3.819 -11.808 1.00 0.00 N ATOM 528 CA PRO A 38 -2.828 3.747 -12.171 1.00 0.00 C ATOM 529 C PRO A 38 -3.034 3.566 -13.671 1.00 0.00 C ATOM 530 O PRO A 38 -3.935 2.846 -14.100 1.00 0.00 O ATOM 531 CB PRO A 38 -3.379 5.101 -11.715 1.00 0.00 C ATOM 532 CG PRO A 38 -2.202 6.014 -11.733 1.00 0.00 C ATOM 533 CD PRO A 38 -1.015 5.167 -11.367 1.00 0.00 C ATOM 0 HA PRO A 38 -3.324 2.892 -11.711 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -4.164 5.454 -12.383 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -3.814 5.036 -10.718 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.072 6.464 -12.717 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.331 6.832 -11.024 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.109 5.506 -11.870 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.815 5.197 -10.296 1.00 0.00 H new ATOM 541 N SER A 39 -2.193 4.223 -14.463 1.00 0.00 N ATOM 542 CA SER A 39 -2.286 4.137 -15.916 1.00 0.00 C ATOM 543 C SER A 39 -2.252 2.683 -16.377 1.00 0.00 C ATOM 544 O SER A 39 -3.090 2.251 -17.168 1.00 0.00 O ATOM 545 CB SER A 39 -1.143 4.918 -16.568 1.00 0.00 C ATOM 546 OG SER A 39 -1.499 6.275 -16.763 1.00 0.00 O ATOM 0 H SER A 39 -1.440 4.821 -14.123 1.00 0.00 H new ATOM 0 HA SER A 39 -3.236 4.575 -16.222 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.254 4.859 -15.941 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.888 4.464 -17.526 1.00 0.00 H new ATOM 0 HG SER A 39 -0.751 6.753 -17.179 1.00 0.00 H new ATOM 552 N VAL A 40 -1.276 1.933 -15.876 1.00 0.00 N ATOM 553 CA VAL A 40 -1.131 0.527 -16.235 1.00 0.00 C ATOM 554 C VAL A 40 -2.171 -0.331 -15.522 1.00 0.00 C ATOM 555 O VAL A 40 -2.561 -1.390 -16.015 1.00 0.00 O ATOM 556 CB VAL A 40 0.275 0.001 -15.891 1.00 0.00 C ATOM 557 CG1 VAL A 40 1.338 0.796 -16.634 1.00 0.00 C ATOM 558 CG2 VAL A 40 0.511 0.054 -14.389 1.00 0.00 C ATOM 0 H VAL A 40 -0.574 2.275 -15.220 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.282 0.458 -17.312 1.00 0.00 H new ATOM 0 HB VAL A 40 0.343 -1.039 -16.210 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.325 0.411 -16.379 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.178 0.702 -17.708 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.273 1.846 -16.348 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.509 -0.321 -14.164 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.424 1.084 -14.043 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.231 -0.563 -13.882 1.00 0.00 H new ATOM 568 N LEU A 41 -2.616 0.132 -14.360 1.00 0.00 N ATOM 569 CA LEU A 41 -3.612 -0.593 -13.578 1.00 0.00 C ATOM 570 C LEU A 41 -4.965 -0.590 -14.282 1.00 0.00 C ATOM 571 O LEU A 41 -5.290 0.316 -15.051 1.00 0.00 O ATOM 572 CB LEU A 41 -3.747 0.027 -12.186 1.00 0.00 C ATOM 573 CG LEU A 41 -2.699 -0.398 -11.157 1.00 0.00 C ATOM 574 CD1 LEU A 41 -2.592 0.635 -10.046 1.00 0.00 C ATOM 575 CD2 LEU A 41 -3.039 -1.767 -10.585 1.00 0.00 C ATOM 0 H LEU A 41 -2.303 1.006 -13.938 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.278 -1.626 -13.478 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.708 1.112 -12.288 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.733 -0.221 -11.794 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.732 -0.465 -11.657 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.841 0.315 -9.323 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.302 1.596 -10.470 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.556 0.735 -9.548 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.283 -2.054 -9.854 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.015 -1.727 -10.101 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.063 -2.502 -11.390 1.00 0.00 H new ATOM 587 N PRO A 42 -5.775 -1.624 -14.014 1.00 0.00 N ATOM 588 CA PRO A 42 -7.107 -1.763 -14.609 1.00 0.00 C ATOM 589 C PRO A 42 -8.091 -0.727 -14.075 1.00 0.00 C ATOM 590 O PRO A 42 -7.704 0.205 -13.370 1.00 0.00 O ATOM 591 CB PRO A 42 -7.536 -3.172 -14.195 1.00 0.00 C ATOM 592 CG PRO A 42 -6.767 -3.452 -12.951 1.00 0.00 C ATOM 593 CD PRO A 42 -5.452 -2.739 -13.107 1.00 0.00 C ATOM 0 HA PRO A 42 -7.090 -1.609 -15.688 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.610 -3.222 -14.016 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.308 -3.900 -14.974 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.303 -3.094 -12.072 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.617 -4.523 -12.818 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -5.072 -2.382 -12.150 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.688 -3.392 -13.529 1.00 0.00 H new ATOM 601 N ASP A 43 -9.364 -0.898 -14.415 1.00 0.00 N ATOM 602 CA ASP A 43 -10.404 0.021 -13.967 1.00 0.00 C ATOM 603 C ASP A 43 -11.247 -0.608 -12.863 1.00 0.00 C ATOM 604 O ASP A 43 -11.827 0.093 -12.035 1.00 0.00 O ATOM 605 CB ASP A 43 -11.298 0.424 -15.141 1.00 0.00 C ATOM 606 CG ASP A 43 -10.630 1.429 -16.059 1.00 0.00 C ATOM 607 OD1 ASP A 43 -9.737 1.024 -16.833 1.00 0.00 O ATOM 608 OD2 ASP A 43 -11.001 2.620 -16.005 1.00 0.00 O ATOM 0 H ASP A 43 -9.700 -1.664 -14.999 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.919 0.911 -13.566 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.565 -0.465 -15.713 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.227 0.847 -14.758 1.00 0.00 H new ATOM 613 N ASN A 44 -11.311 -1.936 -12.858 1.00 0.00 N ATOM 614 CA ASN A 44 -12.085 -2.660 -11.856 1.00 0.00 C ATOM 615 C ASN A 44 -11.166 -3.340 -10.846 1.00 0.00 C ATOM 616 O ASN A 44 -11.471 -4.421 -10.344 1.00 0.00 O ATOM 617 CB ASN A 44 -12.981 -3.702 -12.529 1.00 0.00 C ATOM 618 CG ASN A 44 -14.283 -3.914 -11.781 1.00 0.00 C ATOM 619 OD1 ASN A 44 -14.291 -4.411 -10.655 1.00 0.00 O ATOM 620 ND2 ASN A 44 -15.392 -3.537 -12.406 1.00 0.00 N ATOM 0 H ASN A 44 -10.836 -2.532 -13.536 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.710 -1.941 -11.326 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -13.199 -3.386 -13.549 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -12.445 -4.649 -12.596 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -16.298 -3.655 -11.953 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -15.338 -3.129 -13.339 1.00 0.00 H new ATOM 627 N TRP A 45 -10.041 -2.697 -10.552 1.00 0.00 N ATOM 628 CA TRP A 45 -9.077 -3.239 -9.601 1.00 0.00 C ATOM 629 C TRP A 45 -9.732 -3.494 -8.248 1.00 0.00 C ATOM 630 O TRP A 45 -10.639 -2.768 -7.840 1.00 0.00 O ATOM 631 CB TRP A 45 -7.897 -2.280 -9.438 1.00 0.00 C ATOM 632 CG TRP A 45 -6.766 -2.860 -8.642 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.637 -3.451 -9.134 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.657 -2.906 -7.216 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.833 -3.861 -8.098 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.436 -3.538 -6.911 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.472 -2.474 -6.166 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -5.013 -3.748 -5.602 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.050 -2.683 -4.866 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.830 -3.314 -4.593 1.00 0.00 C ATOM 0 H TRP A 45 -9.774 -1.800 -10.958 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.713 -4.189 -9.992 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.530 -1.996 -10.424 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.244 -1.368 -8.952 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.410 -3.577 -10.182 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.933 -4.330 -8.197 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.414 -1.986 -6.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.073 -4.236 -5.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.672 -2.354 -4.047 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.528 -3.461 -3.567 1.00 0.00 H new ATOM 651 N SER A 46 -9.268 -4.529 -7.556 1.00 0.00 N ATOM 652 CA SER A 46 -9.811 -4.882 -6.250 1.00 0.00 C ATOM 653 C SER A 46 -8.705 -5.347 -5.308 1.00 0.00 C ATOM 654 O SER A 46 -7.543 -5.454 -5.702 1.00 0.00 O ATOM 655 CB SER A 46 -10.869 -5.977 -6.393 1.00 0.00 C ATOM 656 OG SER A 46 -10.458 -6.965 -7.321 1.00 0.00 O ATOM 0 H SER A 46 -8.516 -5.138 -7.878 1.00 0.00 H new ATOM 0 HA SER A 46 -10.275 -3.992 -5.825 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.052 -6.439 -5.423 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.811 -5.536 -6.719 1.00 0.00 H new ATOM 0 HG SER A 46 -11.151 -7.654 -7.393 1.00 0.00 H new ATOM 662 N CYS A 47 -9.074 -5.623 -4.062 1.00 0.00 N ATOM 663 CA CYS A 47 -8.115 -6.077 -3.062 1.00 0.00 C ATOM 664 C CYS A 47 -7.438 -7.371 -3.506 1.00 0.00 C ATOM 665 O CYS A 47 -6.282 -7.627 -3.167 1.00 0.00 O ATOM 666 CB CYS A 47 -8.811 -6.288 -1.716 1.00 0.00 C ATOM 667 SG CYS A 47 -9.786 -4.857 -1.150 1.00 0.00 S ATOM 0 H CYS A 47 -10.031 -5.540 -3.720 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.351 -5.307 -2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.468 -7.155 -1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.059 -6.522 -0.963 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.599 -4.486 -2.094 1.00 0.00 H new ATOM 672 N ASP A 48 -8.166 -8.182 -4.265 1.00 0.00 N ATOM 673 CA ASP A 48 -7.636 -9.449 -4.756 1.00 0.00 C ATOM 674 C ASP A 48 -6.470 -9.216 -5.712 1.00 0.00 C ATOM 675 O ASP A 48 -5.691 -10.128 -5.987 1.00 0.00 O ATOM 676 CB ASP A 48 -8.736 -10.248 -5.459 1.00 0.00 C ATOM 677 CG ASP A 48 -8.207 -11.512 -6.109 1.00 0.00 C ATOM 678 OD1 ASP A 48 -8.091 -12.537 -5.405 1.00 0.00 O ATOM 679 OD2 ASP A 48 -7.912 -11.475 -7.321 1.00 0.00 O ATOM 0 H ASP A 48 -9.124 -7.985 -4.554 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.273 -10.019 -3.901 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.509 -10.510 -4.737 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.207 -9.623 -6.217 1.00 0.00 H new ATOM 684 N GLN A 49 -6.359 -7.991 -6.214 1.00 0.00 N ATOM 685 CA GLN A 49 -5.289 -7.640 -7.140 1.00 0.00 C ATOM 686 C GLN A 49 -4.153 -6.927 -6.415 1.00 0.00 C ATOM 687 O GLN A 49 -3.409 -6.153 -7.015 1.00 0.00 O ATOM 688 CB GLN A 49 -5.829 -6.752 -8.263 1.00 0.00 C ATOM 689 CG GLN A 49 -6.711 -7.494 -9.255 1.00 0.00 C ATOM 690 CD GLN A 49 -7.369 -6.567 -10.257 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.694 -5.824 -10.970 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.695 -6.606 -10.319 1.00 0.00 N ATOM 0 H GLN A 49 -6.996 -7.225 -5.995 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.899 -8.562 -7.570 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.399 -5.933 -7.825 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.990 -6.306 -8.798 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.111 -8.232 -9.788 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.481 -8.042 -8.712 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.216 -7.237 -9.710 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.193 -6.005 -10.976 1.00 0.00 H new ATOM 701 N ASN A 50 -4.026 -7.194 -5.119 1.00 0.00 N ATOM 702 CA ASN A 50 -2.980 -6.577 -4.311 1.00 0.00 C ATOM 703 C ASN A 50 -1.724 -7.442 -4.294 1.00 0.00 C ATOM 704 O ASN A 50 -1.781 -8.646 -4.545 1.00 0.00 O ATOM 705 CB ASN A 50 -3.477 -6.352 -2.881 1.00 0.00 C ATOM 706 CG ASN A 50 -2.784 -5.186 -2.204 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.636 -4.113 -2.789 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.355 -5.391 -0.964 1.00 0.00 N ATOM 0 H ASN A 50 -4.634 -7.833 -4.606 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.731 -5.615 -4.758 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.552 -6.172 -2.897 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.314 -7.257 -2.296 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.881 -4.643 -0.458 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.499 -6.297 -0.518 1.00 0.00 H new ATOM 715 N THR A 51 -0.587 -6.819 -3.996 1.00 0.00 N ATOM 716 CA THR A 51 0.684 -7.531 -3.948 1.00 0.00 C ATOM 717 C THR A 51 1.014 -7.970 -2.525 1.00 0.00 C ATOM 718 O THR A 51 1.793 -8.900 -2.318 1.00 0.00 O ATOM 719 CB THR A 51 1.836 -6.661 -4.485 1.00 0.00 C ATOM 720 OG1 THR A 51 1.981 -5.487 -3.678 1.00 0.00 O ATOM 721 CG2 THR A 51 1.583 -6.261 -5.930 1.00 0.00 C ATOM 0 H THR A 51 -0.521 -5.823 -3.784 1.00 0.00 H new ATOM 0 HA THR A 51 0.578 -8.411 -4.582 1.00 0.00 H new ATOM 0 HB THR A 51 2.755 -7.246 -4.442 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.717 -4.940 -4.025 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.410 -5.647 -6.288 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.503 -7.156 -6.547 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.655 -5.692 -5.993 1.00 0.00 H new ATOM 729 N ASP A 52 0.417 -7.294 -1.550 1.00 0.00 N ATOM 730 CA ASP A 52 0.647 -7.616 -0.146 1.00 0.00 C ATOM 731 C ASP A 52 -0.376 -8.632 0.353 1.00 0.00 C ATOM 732 O ASP A 52 -1.556 -8.316 0.510 1.00 0.00 O ATOM 733 CB ASP A 52 0.582 -6.348 0.707 1.00 0.00 C ATOM 734 CG ASP A 52 1.271 -6.516 2.047 1.00 0.00 C ATOM 735 OD1 ASP A 52 2.149 -7.398 2.157 1.00 0.00 O ATOM 736 OD2 ASP A 52 0.933 -5.765 2.986 1.00 0.00 O ATOM 0 H ASP A 52 -0.229 -6.520 -1.705 1.00 0.00 H new ATOM 0 HA ASP A 52 1.641 -8.054 -0.057 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.045 -5.524 0.164 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.461 -6.076 0.869 1.00 0.00 H new ATOM 741 N VAL A 53 0.084 -9.854 0.601 1.00 0.00 N ATOM 742 CA VAL A 53 -0.791 -10.917 1.082 1.00 0.00 C ATOM 743 C VAL A 53 -1.517 -10.497 2.355 1.00 0.00 C ATOM 744 O VAL A 53 -2.597 -11.002 2.660 1.00 0.00 O ATOM 745 CB VAL A 53 -0.002 -12.211 1.357 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.684 -12.698 0.090 1.00 0.00 C ATOM 747 CG2 VAL A 53 1.010 -11.991 2.471 1.00 0.00 C ATOM 0 H VAL A 53 1.057 -10.133 0.477 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.522 -11.106 0.296 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.702 -12.981 1.681 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.236 -13.613 0.304 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -0.065 -12.897 -0.676 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.373 -11.933 -0.267 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.558 -12.915 2.652 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.708 -11.206 2.179 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.490 -11.693 3.382 1.00 0.00 H new ATOM 757 N GLN A 54 -0.916 -9.569 3.094 1.00 0.00 N ATOM 758 CA GLN A 54 -1.506 -9.081 4.335 1.00 0.00 C ATOM 759 C GLN A 54 -2.796 -8.315 4.060 1.00 0.00 C ATOM 760 O GLN A 54 -3.646 -8.175 4.939 1.00 0.00 O ATOM 761 CB GLN A 54 -0.515 -8.185 5.078 1.00 0.00 C ATOM 762 CG GLN A 54 0.863 -8.806 5.243 1.00 0.00 C ATOM 763 CD GLN A 54 1.564 -8.344 6.504 1.00 0.00 C ATOM 764 OE1 GLN A 54 1.943 -7.179 6.626 1.00 0.00 O ATOM 765 NE2 GLN A 54 1.741 -9.257 7.452 1.00 0.00 N ATOM 0 H GLN A 54 -0.022 -9.141 2.855 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.743 -9.943 4.959 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.417 -7.242 4.540 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.919 -7.950 6.063 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.768 -9.892 5.262 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.477 -8.555 4.378 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.411 -10.211 7.309 1.00 0.00 H new ATOM 0 HE22 GLN A 54 2.207 -9.004 8.323 1.00 0.00 H new ATOM 774 N TYR A 55 -2.935 -7.821 2.835 1.00 0.00 N ATOM 775 CA TYR A 55 -4.119 -7.066 2.445 1.00 0.00 C ATOM 776 C TYR A 55 -4.480 -7.332 0.986 1.00 0.00 C ATOM 777 O TYR A 55 -4.631 -6.404 0.193 1.00 0.00 O ATOM 778 CB TYR A 55 -3.890 -5.569 2.660 1.00 0.00 C ATOM 779 CG TYR A 55 -3.583 -5.203 4.094 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.287 -5.281 4.590 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.589 -4.778 4.954 1.00 0.00 C ATOM 782 CE1 TYR A 55 -2.003 -4.948 5.900 1.00 0.00 C ATOM 783 CE2 TYR A 55 -4.313 -4.442 6.265 1.00 0.00 C ATOM 784 CZ TYR A 55 -3.019 -4.530 6.734 1.00 0.00 C ATOM 785 OH TYR A 55 -2.739 -4.196 8.039 1.00 0.00 O ATOM 0 H TYR A 55 -2.242 -7.930 2.095 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.949 -7.393 3.071 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.066 -5.241 2.026 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.777 -5.024 2.337 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.489 -5.607 3.940 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.604 -4.709 4.591 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.990 -5.015 6.270 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.106 -4.112 6.919 1.00 0.00 H new ATOM 0 HH TYR A 55 -3.181 -3.350 8.262 1.00 0.00 H new ATOM 795 N ASN A 56 -4.616 -8.608 0.641 1.00 0.00 N ATOM 796 CA ASN A 56 -4.959 -8.999 -0.721 1.00 0.00 C ATOM 797 C ASN A 56 -6.368 -9.581 -0.782 1.00 0.00 C ATOM 798 O ASN A 56 -6.701 -10.332 -1.699 1.00 0.00 O ATOM 799 CB ASN A 56 -3.950 -10.021 -1.250 1.00 0.00 C ATOM 800 CG ASN A 56 -4.289 -11.438 -0.833 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.886 -12.196 -1.597 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.909 -11.803 0.387 1.00 0.00 N ATOM 0 H ASN A 56 -4.494 -9.389 1.286 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.926 -8.107 -1.347 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.916 -9.964 -2.338 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.955 -9.766 -0.886 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.110 -12.745 0.723 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.416 -11.142 0.987 1.00 0.00 H new ATOM 809 N ARG A 57 -7.191 -9.229 0.200 1.00 0.00 N ATOM 810 CA ARG A 57 -8.563 -9.716 0.258 1.00 0.00 C ATOM 811 C ARG A 57 -9.537 -8.570 0.517 1.00 0.00 C ATOM 812 O ARG A 57 -9.162 -7.536 1.071 1.00 0.00 O ATOM 813 CB ARG A 57 -8.705 -10.776 1.352 1.00 0.00 C ATOM 814 CG ARG A 57 -7.780 -11.968 1.169 1.00 0.00 C ATOM 815 CD ARG A 57 -8.558 -13.230 0.831 1.00 0.00 C ATOM 816 NE ARG A 57 -7.694 -14.406 0.771 1.00 0.00 N ATOM 817 CZ ARG A 57 -8.036 -15.539 0.168 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.216 -15.648 -0.425 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.195 -16.566 0.156 1.00 0.00 N ATOM 0 H ARG A 57 -6.931 -8.608 0.966 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.803 -10.164 -0.706 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.504 -10.316 2.320 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.737 -11.127 1.374 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.065 -11.756 0.374 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.205 -12.127 2.081 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.335 -13.388 1.579 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -9.061 -13.100 -0.127 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.778 -14.354 1.217 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.864 -14.861 -0.419 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.476 -16.519 -0.887 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.285 -16.485 0.610 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.459 -17.436 -0.307 1.00 0.00 H new ATOM 833 N CYS A 58 -10.788 -8.760 0.112 1.00 0.00 N ATOM 834 CA CYS A 58 -11.816 -7.743 0.298 1.00 0.00 C ATOM 835 C CYS A 58 -12.411 -7.821 1.701 1.00 0.00 C ATOM 836 O CYS A 58 -13.301 -7.047 2.053 1.00 0.00 O ATOM 837 CB CYS A 58 -12.921 -7.908 -0.747 1.00 0.00 C ATOM 838 SG CYS A 58 -12.479 -7.287 -2.402 1.00 0.00 S ATOM 0 H CYS A 58 -11.115 -9.610 -0.348 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.351 -6.765 0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.179 -8.964 -0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.814 -7.387 -0.402 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.538 -6.397 -2.294 1.00 0.00 H new ATOM 843 N ASP A 59 -11.913 -8.762 2.497 1.00 0.00 N ATOM 844 CA ASP A 59 -12.394 -8.941 3.862 1.00 0.00 C ATOM 845 C ASP A 59 -11.430 -8.314 4.864 1.00 0.00 C ATOM 846 O ASP A 59 -11.821 -7.959 5.977 1.00 0.00 O ATOM 847 CB ASP A 59 -12.574 -10.428 4.170 1.00 0.00 C ATOM 848 CG ASP A 59 -13.570 -10.671 5.287 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.779 -10.774 4.991 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.141 -10.758 6.457 1.00 0.00 O ATOM 0 H ASP A 59 -11.177 -9.412 2.220 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.358 -8.440 3.951 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.908 -10.945 3.270 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.611 -10.858 4.446 1.00 0.00 H new ATOM 855 N ILE A 60 -10.171 -8.182 4.463 1.00 0.00 N ATOM 856 CA ILE A 60 -9.152 -7.598 5.326 1.00 0.00 C ATOM 857 C ILE A 60 -9.410 -6.112 5.555 1.00 0.00 C ATOM 858 O ILE A 60 -9.668 -5.351 4.622 1.00 0.00 O ATOM 859 CB ILE A 60 -7.741 -7.777 4.733 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.426 -9.263 4.551 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.703 -7.115 5.627 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.337 -9.529 3.535 1.00 0.00 C ATOM 0 H ILE A 60 -9.832 -8.472 3.546 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.207 -8.125 6.279 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.709 -7.296 3.755 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.127 -9.683 5.511 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.333 -9.784 4.244 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.711 -7.250 5.195 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.921 -6.050 5.710 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.732 -7.570 6.617 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.166 -10.603 3.458 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.642 -9.139 2.564 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.417 -9.037 3.851 1.00 0.00 H new ATOM 874 N PRO A 61 -9.339 -5.688 6.825 1.00 0.00 N ATOM 875 CA PRO A 61 -9.560 -4.290 7.206 1.00 0.00 C ATOM 876 C PRO A 61 -8.434 -3.376 6.734 1.00 0.00 C ATOM 877 O PRO A 61 -7.368 -3.844 6.336 1.00 0.00 O ATOM 878 CB PRO A 61 -9.601 -4.341 8.735 1.00 0.00 C ATOM 879 CG PRO A 61 -8.808 -5.550 9.095 1.00 0.00 C ATOM 880 CD PRO A 61 -9.036 -6.540 7.987 1.00 0.00 C ATOM 0 HA PRO A 61 -10.465 -3.883 6.755 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.171 -3.440 9.173 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.625 -4.416 9.101 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.749 -5.308 9.190 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.130 -5.956 10.054 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.155 -7.158 7.813 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.860 -7.216 8.215 1.00 0.00 H new ATOM 888 N GLU A 62 -8.678 -2.070 6.783 1.00 0.00 N ATOM 889 CA GLU A 62 -7.684 -1.091 6.359 1.00 0.00 C ATOM 890 C GLU A 62 -6.611 -0.908 7.429 1.00 0.00 C ATOM 891 O GLU A 62 -6.894 -0.975 8.624 1.00 0.00 O ATOM 892 CB GLU A 62 -8.353 0.252 6.059 1.00 0.00 C ATOM 893 CG GLU A 62 -9.222 0.233 4.812 1.00 0.00 C ATOM 894 CD GLU A 62 -10.104 1.461 4.697 1.00 0.00 C ATOM 895 OE1 GLU A 62 -9.635 2.480 4.149 1.00 0.00 O ATOM 896 OE2 GLU A 62 -11.264 1.403 5.156 1.00 0.00 O ATOM 0 H GLU A 62 -9.555 -1.666 7.112 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.209 -1.463 5.451 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.964 0.543 6.913 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.583 1.015 5.944 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.585 0.164 3.930 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.848 -0.659 4.823 1.00 0.00 H new ATOM 903 N GLU A 63 -5.378 -0.679 6.988 1.00 0.00 N ATOM 904 CA GLU A 63 -4.262 -0.488 7.907 1.00 0.00 C ATOM 905 C GLU A 63 -4.224 0.946 8.427 1.00 0.00 C ATOM 906 O GLU A 63 -4.039 1.892 7.661 1.00 0.00 O ATOM 907 CB GLU A 63 -2.939 -0.827 7.216 1.00 0.00 C ATOM 908 CG GLU A 63 -1.720 -0.611 8.096 1.00 0.00 C ATOM 909 CD GLU A 63 -1.923 -1.120 9.510 1.00 0.00 C ATOM 910 OE1 GLU A 63 -2.564 -2.180 9.671 1.00 0.00 O ATOM 911 OE2 GLU A 63 -1.441 -0.460 10.454 1.00 0.00 O ATOM 0 H GLU A 63 -5.127 -0.621 6.001 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.404 -1.159 8.754 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -2.964 -1.868 6.893 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -2.841 -0.217 6.318 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -0.862 -1.116 7.652 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.483 0.452 8.127 1.00 0.00 H new