USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=12 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 46 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 49 GLN : amide:sc= -1.5 K(o=-1.5,f=-4.1!) USER MOD Set 2.1: A 33 CYS SG : rot -134:sc= 0.128 USER MOD Set 2.2: A 35 ASN : amide:sc= -0.233 X(o=-0.11,f=-0.16) USER MOD Set 3.1: A 21 CYS SG : rot -143:sc= 0.43 USER MOD Set 3.2: A 26 CYS SG : rot 158:sc= 0.533 USER MOD Set 3.3: A 47 CYS SG : rot 52:sc= 0.559 USER MOD Set 3.4: A 58 CYS SG : rot -22:sc= 0.704 USER MOD Single : A 20 GLN : amide:sc= -0.0774 K(o=-0.077,f=-1.3!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.134 F(o=-1,f=-0.13) USER MOD Single : A 28 LYS NZ :NH3+ 167:sc= -0.0384 (180deg=-0.313) USER MOD Single : A 39 SER OG : rot 180:sc= 0.0581 USER MOD Single : A 44 ASN : amide:sc= -0.144 X(o=-0.14,f=-0.48) USER MOD Single : A 50 ASN : amide:sc= -0.769 X(o=-0.77,f=-0.55) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.736 X(o=-0.74,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.339 4.477 -2.899 1.00 0.00 N ATOM 193 CA VAL A 17 1.213 4.304 -3.810 1.00 0.00 C ATOM 194 C VAL A 17 0.069 3.558 -3.135 1.00 0.00 C ATOM 195 O VAL A 17 0.278 2.525 -2.499 1.00 0.00 O ATOM 196 CB VAL A 17 1.632 3.540 -5.080 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.495 4.418 -5.973 1.00 0.00 C ATOM 198 CG2 VAL A 17 2.364 2.258 -4.712 1.00 0.00 C ATOM 0 HA VAL A 17 0.876 5.302 -4.090 1.00 0.00 H new ATOM 0 HB VAL A 17 0.733 3.273 -5.635 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.781 3.860 -6.865 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.932 5.305 -6.264 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.391 4.719 -5.431 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.653 1.730 -5.621 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.256 2.501 -4.134 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.708 1.623 -4.117 1.00 0.00 H new ATOM 208 N TRP A 18 -1.141 4.087 -3.277 1.00 0.00 N ATOM 209 CA TRP A 18 -2.320 3.470 -2.680 1.00 0.00 C ATOM 210 C TRP A 18 -3.411 3.259 -3.724 1.00 0.00 C ATOM 211 O TRP A 18 -3.652 4.123 -4.567 1.00 0.00 O ATOM 212 CB TRP A 18 -2.851 4.337 -1.537 1.00 0.00 C ATOM 213 CG TRP A 18 -1.876 4.496 -0.410 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.819 5.360 -0.357 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.866 3.772 0.825 1.00 0.00 C ATOM 216 NE1 TRP A 18 -0.153 5.215 0.836 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.776 4.248 1.579 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.674 2.768 1.367 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.475 3.753 2.845 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.373 2.278 2.624 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.282 2.771 3.352 1.00 0.00 C ATOM 0 H TRP A 18 -1.331 4.942 -3.800 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.029 2.497 -2.284 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.108 5.322 -1.927 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.771 3.896 -1.153 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.547 6.055 -1.138 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.672 5.742 1.122 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.518 2.382 0.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.366 4.131 3.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.989 1.502 3.052 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.074 2.368 4.332 1.00 0.00 H new ATOM 232 N VAL A 19 -4.069 2.106 -3.662 1.00 0.00 N ATOM 233 CA VAL A 19 -5.136 1.783 -4.601 1.00 0.00 C ATOM 234 C VAL A 19 -6.443 1.497 -3.871 1.00 0.00 C ATOM 235 O VAL A 19 -6.468 0.754 -2.891 1.00 0.00 O ATOM 236 CB VAL A 19 -4.769 0.565 -5.470 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.748 0.952 -6.529 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.245 -0.570 -4.602 1.00 0.00 C ATOM 0 H VAL A 19 -3.882 1.380 -2.971 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.266 2.653 -5.244 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.669 0.218 -5.977 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.501 0.079 -7.133 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.165 1.730 -7.169 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.845 1.325 -6.045 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.991 -1.422 -5.232 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.356 -0.237 -4.065 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.012 -0.864 -3.886 1.00 0.00 H new ATOM 248 N GLN A 20 -7.528 2.093 -4.356 1.00 0.00 N ATOM 249 CA GLN A 20 -8.840 1.902 -3.749 1.00 0.00 C ATOM 250 C GLN A 20 -9.625 0.817 -4.478 1.00 0.00 C ATOM 251 O GLN A 20 -9.745 0.839 -5.703 1.00 0.00 O ATOM 252 CB GLN A 20 -9.627 3.213 -3.762 1.00 0.00 C ATOM 253 CG GLN A 20 -10.830 3.210 -2.834 1.00 0.00 C ATOM 254 CD GLN A 20 -11.842 4.283 -3.186 1.00 0.00 C ATOM 255 OE1 GLN A 20 -12.025 4.620 -4.356 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.505 4.827 -2.173 1.00 0.00 N ATOM 0 H GLN A 20 -7.524 2.712 -5.167 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.692 1.586 -2.717 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.962 4.029 -3.479 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.964 3.415 -4.779 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.313 2.234 -2.874 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.493 3.357 -1.808 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.322 4.517 -1.219 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.198 5.555 -2.349 1.00 0.00 H new ATOM 265 N CYS A 21 -10.157 -0.134 -3.717 1.00 0.00 N ATOM 266 CA CYS A 21 -10.931 -1.229 -4.290 1.00 0.00 C ATOM 267 C CYS A 21 -12.025 -0.698 -5.212 1.00 0.00 C ATOM 268 O CYS A 21 -12.511 0.419 -5.037 1.00 0.00 O ATOM 269 CB CYS A 21 -11.552 -2.078 -3.179 1.00 0.00 C ATOM 270 SG CYS A 21 -12.148 -3.707 -3.734 1.00 0.00 S ATOM 0 H CYS A 21 -10.066 -0.168 -2.702 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.255 -1.850 -4.878 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.813 -2.222 -2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.384 -1.529 -2.739 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.242 -4.008 -3.100 1.00 0.00 H new ATOM 275 N SER A 22 -12.408 -1.508 -6.194 1.00 0.00 N ATOM 276 CA SER A 22 -13.442 -1.120 -7.145 1.00 0.00 C ATOM 277 C SER A 22 -14.831 -1.299 -6.541 1.00 0.00 C ATOM 278 O SER A 22 -15.777 -0.604 -6.913 1.00 0.00 O ATOM 279 CB SER A 22 -13.320 -1.945 -8.428 1.00 0.00 C ATOM 280 OG SER A 22 -14.539 -1.945 -9.152 1.00 0.00 O ATOM 0 H SER A 22 -12.017 -2.437 -6.351 1.00 0.00 H new ATOM 0 HA SER A 22 -13.303 -0.066 -7.385 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.523 -1.539 -9.051 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.040 -2.969 -8.181 1.00 0.00 H new ATOM 0 HG SER A 22 -14.435 -2.477 -9.968 1.00 0.00 H new ATOM 286 N PHE A 23 -14.947 -2.238 -5.608 1.00 0.00 N ATOM 287 CA PHE A 23 -16.220 -2.511 -4.952 1.00 0.00 C ATOM 288 C PHE A 23 -16.575 -1.399 -3.968 1.00 0.00 C ATOM 289 O PHE A 23 -15.713 -0.831 -3.297 1.00 0.00 O ATOM 290 CB PHE A 23 -16.165 -3.854 -4.222 1.00 0.00 C ATOM 291 CG PHE A 23 -16.007 -5.030 -5.142 1.00 0.00 C ATOM 292 CD1 PHE A 23 -16.966 -5.309 -6.102 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.898 -5.857 -5.049 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.824 -6.392 -6.950 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.750 -6.940 -5.894 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.714 -7.207 -6.847 1.00 0.00 C ATOM 0 H PHE A 23 -14.174 -2.823 -5.289 1.00 0.00 H new ATOM 0 HA PHE A 23 -16.993 -2.554 -5.719 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.335 -3.841 -3.516 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.077 -3.979 -3.639 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.835 -4.673 -6.189 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.141 -5.652 -4.307 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.580 -6.600 -7.692 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.882 -7.577 -5.810 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.600 -8.052 -7.510 1.00 0.00 H new ATOM 306 N PRO A 24 -17.875 -1.080 -3.880 1.00 0.00 N ATOM 307 CA PRO A 24 -18.374 -0.034 -2.982 1.00 0.00 C ATOM 308 C PRO A 24 -18.272 -0.434 -1.514 1.00 0.00 C ATOM 309 O PRO A 24 -17.781 0.331 -0.686 1.00 0.00 O ATOM 310 CB PRO A 24 -19.840 0.117 -3.395 1.00 0.00 C ATOM 311 CG PRO A 24 -20.205 -1.200 -3.988 1.00 0.00 C ATOM 312 CD PRO A 24 -18.957 -1.715 -4.650 1.00 0.00 C ATOM 0 HA PRO A 24 -17.796 0.886 -3.066 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.470 0.353 -2.538 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -19.967 0.924 -4.116 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.553 -1.891 -3.220 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.014 -1.092 -4.710 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.898 -2.802 -4.605 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.917 -1.437 -5.703 1.00 0.00 H new ATOM 320 N ASN A 25 -18.740 -1.638 -1.199 1.00 0.00 N ATOM 321 CA ASN A 25 -18.701 -2.139 0.170 1.00 0.00 C ATOM 322 C ASN A 25 -17.276 -2.121 0.715 1.00 0.00 C ATOM 323 O ASN A 25 -17.065 -2.051 1.926 1.00 0.00 O ATOM 324 CB ASN A 25 -19.265 -3.560 0.231 1.00 0.00 C ATOM 325 CG ASN A 25 -18.542 -4.509 -0.705 1.00 0.00 C ATOM 326 OD1 ASN A 25 -17.342 -4.924 -0.316 1.00 0.00 O flip ATOM 327 ND2 ASN A 25 -19.057 -4.865 -1.765 1.00 0.00 N flip ATOM 0 H ASN A 25 -19.150 -2.284 -1.873 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.316 -1.485 0.788 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -19.191 -3.934 1.252 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -20.324 -3.539 -0.024 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -19.982 -4.521 -2.024 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -18.559 -5.504 -2.385 1.00 0.00 H new ATOM 334 N CYS A 26 -16.302 -2.184 -0.186 1.00 0.00 N ATOM 335 CA CYS A 26 -14.897 -2.175 0.203 1.00 0.00 C ATOM 336 C CYS A 26 -14.380 -0.746 0.338 1.00 0.00 C ATOM 337 O CYS A 26 -14.205 -0.240 1.446 1.00 0.00 O ATOM 338 CB CYS A 26 -14.058 -2.939 -0.823 1.00 0.00 C ATOM 339 SG CYS A 26 -13.444 -4.549 -0.231 1.00 0.00 S ATOM 0 H CYS A 26 -16.460 -2.242 -1.192 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.810 -2.667 1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.657 -3.098 -1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.207 -2.322 -1.113 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.171 -5.310 -1.249 1.00 0.00 H new ATOM 344 N GLY A 27 -14.136 -0.100 -0.798 1.00 0.00 N ATOM 345 CA GLY A 27 -13.641 1.264 -0.785 1.00 0.00 C ATOM 346 C GLY A 27 -12.427 1.432 0.107 1.00 0.00 C ATOM 347 O GLY A 27 -12.190 2.511 0.650 1.00 0.00 O ATOM 0 H GLY A 27 -14.272 -0.497 -1.728 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.386 1.564 -1.801 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.433 1.931 -0.445 1.00 0.00 H new ATOM 351 N LYS A 28 -11.656 0.361 0.260 1.00 0.00 N ATOM 352 CA LYS A 28 -10.459 0.393 1.093 1.00 0.00 C ATOM 353 C LYS A 28 -9.220 0.688 0.254 1.00 0.00 C ATOM 354 O LYS A 28 -9.124 0.265 -0.898 1.00 0.00 O ATOM 355 CB LYS A 28 -10.287 -0.940 1.825 1.00 0.00 C ATOM 356 CG LYS A 28 -11.438 -1.276 2.757 1.00 0.00 C ATOM 357 CD LYS A 28 -11.188 -2.573 3.507 1.00 0.00 C ATOM 358 CE LYS A 28 -12.315 -2.880 4.482 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.642 -2.902 3.806 1.00 0.00 N ATOM 0 H LYS A 28 -11.838 -0.540 -0.182 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.578 1.191 1.826 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.182 -1.738 1.090 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.361 -0.912 2.400 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.579 -0.464 3.470 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.360 -1.359 2.182 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.088 -3.392 2.795 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.245 -2.505 4.049 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.133 -3.845 4.956 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.323 -2.132 5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.348 -3.325 4.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.927 -1.930 3.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.578 -3.466 2.935 1.00 0.00 H new ATOM 373 N TRP A 29 -8.275 1.415 0.839 1.00 0.00 N ATOM 374 CA TRP A 29 -7.041 1.766 0.144 1.00 0.00 C ATOM 375 C TRP A 29 -5.930 0.775 0.476 1.00 0.00 C ATOM 376 O TRP A 29 -5.289 0.876 1.522 1.00 0.00 O ATOM 377 CB TRP A 29 -6.606 3.183 0.519 1.00 0.00 C ATOM 378 CG TRP A 29 -7.425 4.250 -0.142 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.492 4.913 0.392 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.244 4.775 -1.462 1.00 0.00 C ATOM 381 NE1 TRP A 29 -8.986 5.819 -0.516 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.237 5.754 -1.661 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.339 4.515 -2.494 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.348 6.470 -2.850 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.451 5.226 -3.674 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.449 6.195 -3.844 1.00 0.00 C ATOM 0 H TRP A 29 -8.339 1.773 1.792 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.232 1.724 -0.928 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.672 3.302 1.600 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.559 3.318 0.247 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.890 4.750 1.383 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.781 6.439 -0.362 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.565 3.771 -2.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.117 7.217 -2.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.758 5.031 -4.479 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.510 6.735 -4.777 1.00 0.00 H new ATOM 397 N ARG A 30 -5.708 -0.180 -0.421 1.00 0.00 N ATOM 398 CA ARG A 30 -4.675 -1.189 -0.223 1.00 0.00 C ATOM 399 C ARG A 30 -3.290 -0.611 -0.501 1.00 0.00 C ATOM 400 O ARG A 30 -3.160 0.436 -1.136 1.00 0.00 O ATOM 401 CB ARG A 30 -4.928 -2.395 -1.129 1.00 0.00 C ATOM 402 CG ARG A 30 -6.306 -3.010 -0.953 1.00 0.00 C ATOM 403 CD ARG A 30 -6.384 -3.849 0.313 1.00 0.00 C ATOM 404 NE ARG A 30 -6.887 -3.080 1.448 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.419 -3.633 2.533 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.517 -4.952 2.628 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.855 -2.867 3.524 1.00 0.00 N ATOM 0 H ARG A 30 -6.230 -0.276 -1.292 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.713 -1.512 0.817 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.806 -2.090 -2.168 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.172 -3.154 -0.928 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.056 -2.220 -0.914 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.542 -3.631 -1.817 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.033 -4.707 0.140 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.395 -4.241 0.550 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.827 -2.063 1.406 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.184 -5.544 1.867 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.926 -5.374 3.462 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.782 -1.852 3.454 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.263 -3.293 4.356 1.00 0.00 H new ATOM 421 N ARG A 31 -2.259 -1.300 -0.022 1.00 0.00 N ATOM 422 CA ARG A 31 -0.885 -0.855 -0.218 1.00 0.00 C ATOM 423 C ARG A 31 -0.201 -1.669 -1.312 1.00 0.00 C ATOM 424 O ARG A 31 -0.320 -2.894 -1.355 1.00 0.00 O ATOM 425 CB ARG A 31 -0.098 -0.971 1.088 1.00 0.00 C ATOM 426 CG ARG A 31 1.008 0.063 1.227 1.00 0.00 C ATOM 427 CD ARG A 31 2.087 -0.402 2.192 1.00 0.00 C ATOM 428 NE ARG A 31 1.525 -0.891 3.448 1.00 0.00 N ATOM 429 CZ ARG A 31 2.191 -1.663 4.300 1.00 0.00 C ATOM 430 NH1 ARG A 31 3.436 -2.033 4.031 1.00 0.00 N ATOM 431 NH2 ARG A 31 1.611 -2.067 5.423 1.00 0.00 N ATOM 0 H ARG A 31 -2.350 -2.169 0.505 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.908 0.190 -0.528 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.786 -0.869 1.927 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.338 -1.968 1.152 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.451 0.257 0.250 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.585 1.004 1.578 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.674 -1.193 1.725 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.770 0.423 2.397 1.00 0.00 H new ATOM 0 HE ARG A 31 0.569 -0.625 3.684 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.885 -1.725 3.168 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.945 -2.626 4.687 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.653 -1.785 5.633 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.123 -2.660 6.077 1.00 0.00 H new ATOM 445 N LEU A 32 0.516 -0.981 -2.193 1.00 0.00 N ATOM 446 CA LEU A 32 1.220 -1.640 -3.288 1.00 0.00 C ATOM 447 C LEU A 32 2.718 -1.357 -3.221 1.00 0.00 C ATOM 448 O LEU A 32 3.162 -0.484 -2.474 1.00 0.00 O ATOM 449 CB LEU A 32 0.662 -1.174 -4.634 1.00 0.00 C ATOM 450 CG LEU A 32 -0.634 -1.846 -5.091 1.00 0.00 C ATOM 451 CD1 LEU A 32 -1.274 -1.055 -6.221 1.00 0.00 C ATOM 452 CD2 LEU A 32 -0.368 -3.280 -5.524 1.00 0.00 C ATOM 0 H LEU A 32 0.625 0.033 -2.171 1.00 0.00 H new ATOM 0 HA LEU A 32 1.067 -2.715 -3.190 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.492 -0.099 -4.582 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.423 -1.339 -5.397 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.327 -1.866 -4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.195 -1.547 -6.534 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.501 -0.046 -5.876 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.586 -1.004 -7.065 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.301 -3.742 -5.846 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.343 -3.285 -6.350 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.045 -3.842 -4.687 1.00 0.00 H new ATOM 464 N CYS A 33 3.490 -2.099 -4.007 1.00 0.00 N ATOM 465 CA CYS A 33 4.938 -1.927 -4.038 1.00 0.00 C ATOM 466 C CYS A 33 5.330 -0.780 -4.963 1.00 0.00 C ATOM 467 O CYS A 33 4.533 -0.334 -5.788 1.00 0.00 O ATOM 468 CB CYS A 33 5.617 -3.220 -4.493 1.00 0.00 C ATOM 469 SG CYS A 33 7.270 -3.468 -3.805 1.00 0.00 S ATOM 0 H CYS A 33 3.138 -2.825 -4.631 1.00 0.00 H new ATOM 0 HA CYS A 33 5.272 -1.686 -3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.988 -4.065 -4.214 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.684 -3.219 -5.581 1.00 0.00 H new ATOM 0 HG CYS A 33 8.084 -3.833 -4.751 1.00 0.00 H new ATOM 475 N GLY A 34 6.564 -0.305 -4.820 1.00 0.00 N ATOM 476 CA GLY A 34 7.039 0.788 -5.648 1.00 0.00 C ATOM 477 C GLY A 34 7.172 0.395 -7.106 1.00 0.00 C ATOM 478 O GLY A 34 7.210 1.253 -7.986 1.00 0.00 O ATOM 0 H GLY A 34 7.243 -0.658 -4.145 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.352 1.630 -5.563 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.006 1.127 -5.277 1.00 0.00 H new ATOM 482 N ASN A 35 7.245 -0.907 -7.362 1.00 0.00 N ATOM 483 CA ASN A 35 7.378 -1.413 -8.724 1.00 0.00 C ATOM 484 C ASN A 35 6.094 -1.185 -9.515 1.00 0.00 C ATOM 485 O ASN A 35 6.126 -1.017 -10.735 1.00 0.00 O ATOM 486 CB ASN A 35 7.721 -2.904 -8.705 1.00 0.00 C ATOM 487 CG ASN A 35 8.671 -3.264 -7.579 1.00 0.00 C ATOM 488 OD1 ASN A 35 8.471 -4.256 -6.878 1.00 0.00 O ATOM 489 ND2 ASN A 35 9.711 -2.458 -7.401 1.00 0.00 N ATOM 0 H ASN A 35 7.214 -1.631 -6.644 1.00 0.00 H new ATOM 0 HA ASN A 35 8.186 -0.868 -9.211 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.804 -3.484 -8.602 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.169 -3.183 -9.658 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.384 -2.650 -6.659 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.837 -1.647 -8.006 1.00 0.00 H new ATOM 496 N ILE A 36 4.965 -1.180 -8.814 1.00 0.00 N ATOM 497 CA ILE A 36 3.671 -0.971 -9.451 1.00 0.00 C ATOM 498 C ILE A 36 3.329 0.513 -9.528 1.00 0.00 C ATOM 499 O ILE A 36 3.645 1.281 -8.619 1.00 0.00 O ATOM 500 CB ILE A 36 2.547 -1.707 -8.697 1.00 0.00 C ATOM 501 CG1 ILE A 36 2.888 -3.192 -8.553 1.00 0.00 C ATOM 502 CG2 ILE A 36 1.221 -1.530 -9.421 1.00 0.00 C ATOM 503 CD1 ILE A 36 3.673 -3.513 -7.300 1.00 0.00 C ATOM 0 H ILE A 36 4.921 -1.318 -7.804 1.00 0.00 H new ATOM 0 HA ILE A 36 3.747 -1.377 -10.460 1.00 0.00 H new ATOM 0 HB ILE A 36 2.455 -1.276 -7.700 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.964 -3.770 -8.551 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.462 -3.511 -9.423 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.436 -2.055 -8.877 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.976 -0.469 -9.477 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.299 -1.938 -10.429 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.879 -4.583 -7.264 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.614 -2.962 -7.309 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.092 -3.226 -6.423 1.00 0.00 H new ATOM 515 N ASP A 37 2.680 0.909 -10.617 1.00 0.00 N ATOM 516 CA ASP A 37 2.292 2.301 -10.812 1.00 0.00 C ATOM 517 C ASP A 37 0.776 2.432 -10.920 1.00 0.00 C ATOM 518 O ASP A 37 0.080 1.521 -11.370 1.00 0.00 O ATOM 519 CB ASP A 37 2.956 2.867 -12.068 1.00 0.00 C ATOM 520 CG ASP A 37 3.811 4.083 -11.773 1.00 0.00 C ATOM 521 OD1 ASP A 37 3.259 5.203 -11.740 1.00 0.00 O ATOM 522 OD2 ASP A 37 5.032 3.915 -11.574 1.00 0.00 O ATOM 0 H ASP A 37 2.411 0.286 -11.378 1.00 0.00 H new ATOM 0 HA ASP A 37 2.627 2.871 -9.945 1.00 0.00 H new ATOM 0 HB2 ASP A 37 3.573 2.095 -12.528 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.187 3.134 -12.793 1.00 0.00 H new ATOM 527 N PRO A 38 0.250 3.591 -10.498 1.00 0.00 N ATOM 528 CA PRO A 38 -1.189 3.869 -10.536 1.00 0.00 C ATOM 529 C PRO A 38 -1.708 4.039 -11.960 1.00 0.00 C ATOM 530 O PRO A 38 -2.914 3.986 -12.201 1.00 0.00 O ATOM 531 CB PRO A 38 -1.318 5.182 -9.759 1.00 0.00 C ATOM 532 CG PRO A 38 0.013 5.836 -9.898 1.00 0.00 C ATOM 533 CD PRO A 38 1.020 4.721 -9.950 1.00 0.00 C ATOM 0 HA PRO A 38 -1.774 3.051 -10.116 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -2.111 5.808 -10.168 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.563 5.000 -8.712 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.057 6.443 -10.802 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.211 6.501 -9.057 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.868 4.975 -10.586 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.419 4.494 -8.962 1.00 0.00 H new ATOM 541 N SER A 39 -0.791 4.244 -12.899 1.00 0.00 N ATOM 542 CA SER A 39 -1.157 4.426 -14.299 1.00 0.00 C ATOM 543 C SER A 39 -1.228 3.083 -15.020 1.00 0.00 C ATOM 544 O SER A 39 -1.965 2.927 -15.994 1.00 0.00 O ATOM 545 CB SER A 39 -0.149 5.340 -14.997 1.00 0.00 C ATOM 546 OG SER A 39 1.142 5.205 -14.428 1.00 0.00 O ATOM 0 H SER A 39 0.211 4.288 -12.716 1.00 0.00 H new ATOM 0 HA SER A 39 -2.142 4.891 -14.334 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.109 5.098 -16.059 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.478 6.376 -14.918 1.00 0.00 H new ATOM 0 HG SER A 39 1.768 5.798 -14.893 1.00 0.00 H new ATOM 552 N VAL A 40 -0.455 2.116 -14.535 1.00 0.00 N ATOM 553 CA VAL A 40 -0.430 0.786 -15.132 1.00 0.00 C ATOM 554 C VAL A 40 -1.390 -0.156 -14.414 1.00 0.00 C ATOM 555 O VAL A 40 -1.085 -1.331 -14.206 1.00 0.00 O ATOM 556 CB VAL A 40 0.986 0.182 -15.097 1.00 0.00 C ATOM 557 CG1 VAL A 40 1.947 1.027 -15.920 1.00 0.00 C ATOM 558 CG2 VAL A 40 1.474 0.050 -13.663 1.00 0.00 C ATOM 0 H VAL A 40 0.162 2.229 -13.731 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.743 0.899 -16.170 1.00 0.00 H new ATOM 0 HB VAL A 40 0.948 -0.815 -15.536 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.943 0.585 -15.884 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.604 1.065 -16.954 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.983 2.037 -15.513 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.476 -0.379 -13.658 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.498 1.034 -13.195 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.798 -0.600 -13.107 1.00 0.00 H new ATOM 568 N LEU A 41 -2.552 0.366 -14.038 1.00 0.00 N ATOM 569 CA LEU A 41 -3.559 -0.429 -13.344 1.00 0.00 C ATOM 570 C LEU A 41 -4.856 -0.486 -14.145 1.00 0.00 C ATOM 571 O LEU A 41 -5.164 0.404 -14.938 1.00 0.00 O ATOM 572 CB LEU A 41 -3.829 0.154 -11.955 1.00 0.00 C ATOM 573 CG LEU A 41 -2.756 -0.106 -10.898 1.00 0.00 C ATOM 574 CD1 LEU A 41 -3.022 0.725 -9.652 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.697 -1.586 -10.551 1.00 0.00 C ATOM 0 H LEU A 41 -2.820 1.336 -14.202 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.175 -1.444 -13.238 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.959 1.232 -12.054 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.774 -0.249 -11.591 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.790 0.190 -11.308 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.248 0.527 -8.910 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.013 1.784 -9.912 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.996 0.461 -9.240 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.928 -1.753 -9.797 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.663 -1.907 -10.161 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.458 -2.160 -11.446 1.00 0.00 H new ATOM 587 N PRO A 42 -5.636 -1.556 -13.933 1.00 0.00 N ATOM 588 CA PRO A 42 -6.914 -1.753 -14.624 1.00 0.00 C ATOM 589 C PRO A 42 -7.980 -0.763 -14.166 1.00 0.00 C ATOM 590 O PRO A 42 -7.695 0.161 -13.404 1.00 0.00 O ATOM 591 CB PRO A 42 -7.310 -3.181 -14.238 1.00 0.00 C ATOM 592 CG PRO A 42 -6.621 -3.426 -12.939 1.00 0.00 C ATOM 593 CD PRO A 42 -5.332 -2.655 -13.002 1.00 0.00 C ATOM 0 HA PRO A 42 -6.824 -1.596 -15.699 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.391 -3.279 -14.138 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -6.994 -3.898 -14.996 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.235 -3.092 -12.103 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.433 -4.489 -12.792 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -5.039 -2.281 -12.021 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.511 -3.274 -13.365 1.00 0.00 H new ATOM 601 N ASP A 43 -9.206 -0.963 -14.635 1.00 0.00 N ATOM 602 CA ASP A 43 -10.315 -0.088 -14.272 1.00 0.00 C ATOM 603 C ASP A 43 -11.156 -0.709 -13.161 1.00 0.00 C ATOM 604 O ASP A 43 -11.805 -0.001 -12.391 1.00 0.00 O ATOM 605 CB ASP A 43 -11.191 0.195 -15.494 1.00 0.00 C ATOM 606 CG ASP A 43 -10.378 0.353 -16.764 1.00 0.00 C ATOM 607 OD1 ASP A 43 -10.137 -0.665 -17.444 1.00 0.00 O ATOM 608 OD2 ASP A 43 -9.983 1.496 -17.077 1.00 0.00 O ATOM 0 H ASP A 43 -9.458 -1.723 -15.267 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.900 0.851 -13.907 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.905 -0.618 -15.622 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.769 1.103 -15.321 1.00 0.00 H new ATOM 613 N ASN A 44 -11.140 -2.035 -13.084 1.00 0.00 N ATOM 614 CA ASN A 44 -11.902 -2.752 -12.068 1.00 0.00 C ATOM 615 C ASN A 44 -10.972 -3.448 -11.080 1.00 0.00 C ATOM 616 O ASN A 44 -11.139 -4.631 -10.782 1.00 0.00 O ATOM 617 CB ASN A 44 -12.828 -3.778 -12.725 1.00 0.00 C ATOM 618 CG ASN A 44 -12.121 -4.597 -13.788 1.00 0.00 C ATOM 619 OD1 ASN A 44 -11.098 -5.229 -13.522 1.00 0.00 O ATOM 620 ND2 ASN A 44 -12.665 -4.590 -14.999 1.00 0.00 N ATOM 0 H ASN A 44 -10.607 -2.636 -13.713 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.504 -2.026 -11.522 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -13.226 -4.446 -11.961 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -13.678 -3.263 -13.173 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -12.234 -5.123 -15.755 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -13.514 -4.052 -15.174 1.00 0.00 H new ATOM 627 N TRP A 45 -9.993 -2.707 -10.575 1.00 0.00 N ATOM 628 CA TRP A 45 -9.035 -3.253 -9.620 1.00 0.00 C ATOM 629 C TRP A 45 -9.697 -3.505 -8.269 1.00 0.00 C ATOM 630 O TRP A 45 -10.599 -2.772 -7.864 1.00 0.00 O ATOM 631 CB TRP A 45 -7.851 -2.299 -9.451 1.00 0.00 C ATOM 632 CG TRP A 45 -6.731 -2.880 -8.643 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.596 -3.470 -9.121 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.640 -2.929 -7.215 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.804 -3.883 -8.076 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.422 -3.561 -6.896 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.467 -2.498 -6.174 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -5.015 -3.773 -5.582 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.062 -2.709 -4.870 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.845 -3.341 -4.583 1.00 0.00 C ATOM 0 H TRP A 45 -9.841 -1.726 -10.811 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.673 -4.204 -10.010 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.474 -2.022 -10.435 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.197 -1.383 -8.973 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.356 -3.594 -10.167 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.903 -4.353 -8.165 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.406 -2.009 -6.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.078 -4.261 -5.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.694 -2.381 -4.058 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.556 -3.490 -3.553 1.00 0.00 H new ATOM 651 N SER A 46 -9.244 -4.545 -7.578 1.00 0.00 N ATOM 652 CA SER A 46 -9.795 -4.895 -6.274 1.00 0.00 C ATOM 653 C SER A 46 -8.694 -5.359 -5.325 1.00 0.00 C ATOM 654 O SER A 46 -7.527 -5.448 -5.706 1.00 0.00 O ATOM 655 CB SER A 46 -10.852 -5.991 -6.421 1.00 0.00 C ATOM 656 OG SER A 46 -10.444 -6.971 -7.360 1.00 0.00 O ATOM 0 H SER A 46 -8.497 -5.160 -7.899 1.00 0.00 H new ATOM 0 HA SER A 46 -10.261 -4.004 -5.854 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.030 -6.461 -5.454 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.796 -5.549 -6.739 1.00 0.00 H new ATOM 0 HG SER A 46 -11.136 -7.661 -7.434 1.00 0.00 H new ATOM 662 N CYS A 47 -9.074 -5.654 -4.087 1.00 0.00 N ATOM 663 CA CYS A 47 -8.122 -6.109 -3.081 1.00 0.00 C ATOM 664 C CYS A 47 -7.438 -7.399 -3.524 1.00 0.00 C ATOM 665 O CYS A 47 -6.281 -7.649 -3.185 1.00 0.00 O ATOM 666 CB CYS A 47 -8.827 -6.327 -1.741 1.00 0.00 C ATOM 667 SG CYS A 47 -9.801 -4.896 -1.173 1.00 0.00 S ATOM 0 H CYS A 47 -10.036 -5.586 -3.756 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.362 -5.337 -2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.486 -7.191 -1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.080 -6.568 -0.985 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.610 -4.519 -2.118 1.00 0.00 H new ATOM 672 N ASP A 48 -8.161 -8.215 -4.284 1.00 0.00 N ATOM 673 CA ASP A 48 -7.625 -9.478 -4.775 1.00 0.00 C ATOM 674 C ASP A 48 -6.452 -9.240 -5.721 1.00 0.00 C ATOM 675 O ASP A 48 -5.666 -10.148 -5.990 1.00 0.00 O ATOM 676 CB ASP A 48 -8.717 -10.278 -5.488 1.00 0.00 C ATOM 677 CG ASP A 48 -8.195 -11.575 -6.074 1.00 0.00 C ATOM 678 OD1 ASP A 48 -7.478 -12.305 -5.357 1.00 0.00 O ATOM 679 OD2 ASP A 48 -8.505 -11.862 -7.249 1.00 0.00 O ATOM 0 H ASP A 48 -9.120 -8.023 -4.573 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.267 -10.049 -3.918 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.520 -10.498 -4.785 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.148 -9.670 -6.284 1.00 0.00 H new ATOM 684 N GLN A 49 -6.342 -8.014 -6.223 1.00 0.00 N ATOM 685 CA GLN A 49 -5.267 -7.658 -7.140 1.00 0.00 C ATOM 686 C GLN A 49 -4.141 -6.938 -6.405 1.00 0.00 C ATOM 687 O GLN A 49 -3.401 -6.154 -6.999 1.00 0.00 O ATOM 688 CB GLN A 49 -5.802 -6.775 -8.269 1.00 0.00 C ATOM 689 CG GLN A 49 -6.700 -7.515 -9.246 1.00 0.00 C ATOM 690 CD GLN A 49 -7.337 -6.592 -10.267 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.645 -5.863 -10.978 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.662 -6.619 -10.345 1.00 0.00 N ATOM 0 H GLN A 49 -6.985 -7.251 -6.010 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.868 -8.578 -7.567 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.358 -5.943 -7.836 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.961 -6.347 -8.814 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.117 -8.277 -9.764 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.483 -8.034 -8.693 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.196 -7.239 -9.736 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.146 -6.020 -11.014 1.00 0.00 H new ATOM 701 N ASN A 50 -4.017 -7.210 -5.110 1.00 0.00 N ATOM 702 CA ASN A 50 -2.981 -6.587 -4.294 1.00 0.00 C ATOM 703 C ASN A 50 -1.733 -7.463 -4.237 1.00 0.00 C ATOM 704 O ASN A 50 -1.811 -8.685 -4.370 1.00 0.00 O ATOM 705 CB ASN A 50 -3.503 -6.331 -2.879 1.00 0.00 C ATOM 706 CG ASN A 50 -2.811 -5.159 -2.210 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.686 -4.083 -2.794 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.356 -5.364 -0.980 1.00 0.00 N ATOM 0 H ASN A 50 -4.621 -7.857 -4.603 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.714 -5.635 -4.754 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.576 -6.141 -2.919 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.360 -7.227 -2.275 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.880 -4.613 -0.480 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.482 -6.273 -0.534 1.00 0.00 H new ATOM 715 N THR A 51 -0.581 -6.830 -4.038 1.00 0.00 N ATOM 716 CA THR A 51 0.684 -7.550 -3.964 1.00 0.00 C ATOM 717 C THR A 51 0.997 -7.965 -2.531 1.00 0.00 C ATOM 718 O THR A 51 1.753 -8.909 -2.299 1.00 0.00 O ATOM 719 CB THR A 51 1.848 -6.699 -4.506 1.00 0.00 C ATOM 720 OG1 THR A 51 2.021 -5.533 -3.694 1.00 0.00 O ATOM 721 CG2 THR A 51 1.591 -6.287 -5.948 1.00 0.00 C ATOM 0 H THR A 51 -0.498 -5.820 -3.925 1.00 0.00 H new ATOM 0 HA THR A 51 0.577 -8.441 -4.583 1.00 0.00 H new ATOM 0 HB THR A 51 2.756 -7.301 -4.474 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.764 -4.998 -4.044 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.426 -5.687 -6.309 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.489 -7.178 -6.568 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.674 -5.701 -6.001 1.00 0.00 H new ATOM 729 N ASP A 52 0.411 -7.256 -1.573 1.00 0.00 N ATOM 730 CA ASP A 52 0.626 -7.552 -0.162 1.00 0.00 C ATOM 731 C ASP A 52 -0.388 -8.576 0.340 1.00 0.00 C ATOM 732 O ASP A 52 -1.571 -8.270 0.492 1.00 0.00 O ATOM 733 CB ASP A 52 0.531 -6.272 0.670 1.00 0.00 C ATOM 734 CG ASP A 52 1.002 -6.473 2.097 1.00 0.00 C ATOM 735 OD1 ASP A 52 1.703 -7.474 2.356 1.00 0.00 O ATOM 736 OD2 ASP A 52 0.671 -5.628 2.955 1.00 0.00 O ATOM 0 H ASP A 52 -0.217 -6.472 -1.748 1.00 0.00 H new ATOM 0 HA ASP A 52 1.625 -7.974 -0.053 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.129 -5.491 0.200 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.501 -5.922 0.677 1.00 0.00 H new ATOM 741 N VAL A 53 0.084 -9.792 0.594 1.00 0.00 N ATOM 742 CA VAL A 53 -0.782 -10.861 1.078 1.00 0.00 C ATOM 743 C VAL A 53 -1.507 -10.446 2.353 1.00 0.00 C ATOM 744 O VAL A 53 -2.579 -10.965 2.665 1.00 0.00 O ATOM 745 CB VAL A 53 0.017 -12.150 1.351 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.735 -12.611 0.092 1.00 0.00 C ATOM 747 CG2 VAL A 53 1.005 -11.932 2.488 1.00 0.00 C ATOM 0 H VAL A 53 1.060 -10.062 0.473 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.514 -11.055 0.294 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.680 -12.933 1.649 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.294 -13.522 0.305 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.004 -12.808 -0.692 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.423 -11.833 -0.240 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.561 -12.852 2.668 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.699 -11.135 2.220 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.464 -11.652 3.392 1.00 0.00 H new ATOM 757 N GLN A 54 -0.916 -9.508 3.085 1.00 0.00 N ATOM 758 CA GLN A 54 -1.507 -9.023 4.327 1.00 0.00 C ATOM 759 C GLN A 54 -2.800 -8.262 4.054 1.00 0.00 C ATOM 760 O GLN A 54 -3.647 -8.122 4.935 1.00 0.00 O ATOM 761 CB GLN A 54 -0.518 -8.123 5.070 1.00 0.00 C ATOM 762 CG GLN A 54 0.854 -8.751 5.257 1.00 0.00 C ATOM 763 CD GLN A 54 1.527 -8.310 6.542 1.00 0.00 C ATOM 764 OE1 GLN A 54 1.476 -7.137 6.912 1.00 0.00 O ATOM 765 NE2 GLN A 54 2.163 -9.251 7.230 1.00 0.00 N ATOM 0 H GLN A 54 -0.029 -9.069 2.840 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.740 -9.886 4.950 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.408 -7.187 4.522 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.930 -7.873 6.048 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.756 -9.837 5.257 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.488 -8.488 4.410 1.00 0.00 H new ATOM 0 HE21 GLN A 54 2.180 -10.211 6.886 1.00 0.00 H new ATOM 0 HE22 GLN A 54 2.635 -9.014 8.103 1.00 0.00 H new ATOM 774 N TYR A 55 -2.944 -7.771 2.828 1.00 0.00 N ATOM 775 CA TYR A 55 -4.132 -7.021 2.439 1.00 0.00 C ATOM 776 C TYR A 55 -4.490 -7.286 0.980 1.00 0.00 C ATOM 777 O TYR A 55 -4.649 -6.356 0.190 1.00 0.00 O ATOM 778 CB TYR A 55 -3.910 -5.524 2.658 1.00 0.00 C ATOM 779 CG TYR A 55 -3.600 -5.161 4.093 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.301 -5.228 4.582 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.606 -4.753 4.960 1.00 0.00 C ATOM 782 CE1 TYR A 55 -2.013 -4.898 5.892 1.00 0.00 C ATOM 783 CE2 TYR A 55 -4.327 -4.419 6.271 1.00 0.00 C ATOM 784 CZ TYR A 55 -3.029 -4.494 6.733 1.00 0.00 C ATOM 785 OH TYR A 55 -2.747 -4.164 8.039 1.00 0.00 O ATOM 0 H TYR A 55 -2.252 -7.879 2.086 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.961 -7.353 3.064 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.090 -5.190 2.022 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.801 -4.983 2.339 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.503 -5.544 3.926 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.624 -4.696 4.603 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.998 -4.956 6.256 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.121 -4.101 6.931 1.00 0.00 H new ATOM 0 HH TYR A 55 -3.573 -3.900 8.495 1.00 0.00 H new ATOM 795 N ASN A 56 -4.617 -8.562 0.630 1.00 0.00 N ATOM 796 CA ASN A 56 -4.957 -8.950 -0.734 1.00 0.00 C ATOM 797 C ASN A 56 -6.361 -9.545 -0.796 1.00 0.00 C ATOM 798 O ASN A 56 -6.687 -10.296 -1.715 1.00 0.00 O ATOM 799 CB ASN A 56 -3.939 -9.961 -1.267 1.00 0.00 C ATOM 800 CG ASN A 56 -4.261 -11.382 -0.848 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.854 -12.146 -1.610 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.871 -11.743 0.369 1.00 0.00 N ATOM 0 H ASN A 56 -4.490 -9.344 1.272 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.932 -8.056 -1.357 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.910 -9.904 -2.355 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.945 -9.696 -0.907 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.060 -12.687 0.706 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.382 -11.076 0.967 1.00 0.00 H new ATOM 809 N ARG A 57 -7.186 -9.203 0.188 1.00 0.00 N ATOM 810 CA ARG A 57 -8.555 -9.703 0.245 1.00 0.00 C ATOM 811 C ARG A 57 -9.539 -8.564 0.494 1.00 0.00 C ATOM 812 O ARG A 57 -9.172 -7.517 1.029 1.00 0.00 O ATOM 813 CB ARG A 57 -8.689 -10.757 1.345 1.00 0.00 C ATOM 814 CG ARG A 57 -7.751 -11.940 1.172 1.00 0.00 C ATOM 815 CD ARG A 57 -8.512 -13.208 0.816 1.00 0.00 C ATOM 816 NE ARG A 57 -7.629 -14.368 0.724 1.00 0.00 N ATOM 817 CZ ARG A 57 -7.979 -15.513 0.148 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.185 -15.650 -0.385 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.120 -16.524 0.104 1.00 0.00 N ATOM 0 H ARG A 57 -6.931 -8.582 0.956 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.790 -10.159 -0.717 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.496 -10.289 2.310 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.717 -11.119 1.366 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.025 -11.719 0.390 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.189 -12.098 2.093 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.278 -13.394 1.568 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -9.026 -13.067 -0.135 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.693 -14.295 1.123 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.847 -14.875 -0.354 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.450 -16.530 -0.826 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.191 -16.422 0.512 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.389 -17.403 -0.338 1.00 0.00 H new ATOM 833 N CYS A 58 -10.792 -8.775 0.103 1.00 0.00 N ATOM 834 CA CYS A 58 -11.830 -7.768 0.283 1.00 0.00 C ATOM 835 C CYS A 58 -12.432 -7.851 1.682 1.00 0.00 C ATOM 836 O CYS A 58 -13.346 -7.099 2.022 1.00 0.00 O ATOM 837 CB CYS A 58 -12.928 -7.944 -0.768 1.00 0.00 C ATOM 838 SG CYS A 58 -12.488 -7.305 -2.417 1.00 0.00 S ATOM 0 H CYS A 58 -11.113 -9.636 -0.341 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.373 -6.786 0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.168 -9.004 -0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.830 -7.439 -0.423 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.546 -6.416 -2.301 1.00 0.00 H new ATOM 843 N ASP A 59 -11.914 -8.769 2.490 1.00 0.00 N ATOM 844 CA ASP A 59 -12.399 -8.950 3.853 1.00 0.00 C ATOM 845 C ASP A 59 -11.438 -8.323 4.859 1.00 0.00 C ATOM 846 O ASP A 59 -11.830 -7.980 5.975 1.00 0.00 O ATOM 847 CB ASP A 59 -12.579 -10.438 4.160 1.00 0.00 C ATOM 848 CG ASP A 59 -13.606 -10.684 5.247 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.741 -10.180 5.116 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.275 -11.381 6.230 1.00 0.00 O ATOM 0 H ASP A 59 -11.158 -9.400 2.225 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.364 -8.450 3.939 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.883 -10.959 3.252 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.622 -10.861 4.465 1.00 0.00 H new ATOM 855 N ILE A 60 -10.180 -8.179 4.458 1.00 0.00 N ATOM 856 CA ILE A 60 -9.165 -7.593 5.324 1.00 0.00 C ATOM 857 C ILE A 60 -9.431 -6.111 5.560 1.00 0.00 C ATOM 858 O ILE A 60 -9.683 -5.344 4.631 1.00 0.00 O ATOM 859 CB ILE A 60 -7.753 -7.761 4.730 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.424 -9.245 4.554 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.721 -7.085 5.620 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.319 -9.504 3.553 1.00 0.00 C ATOM 0 H ILE A 60 -9.839 -8.460 3.539 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.217 -8.124 6.274 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.727 -7.284 3.750 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.134 -9.662 5.519 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.323 -9.773 4.236 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.729 -7.212 5.188 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.949 -6.022 5.699 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.745 -7.536 6.612 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.139 -10.576 3.479 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.614 -9.118 2.577 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.407 -9.005 3.880 1.00 0.00 H new ATOM 874 N PRO A 61 -9.374 -5.695 6.834 1.00 0.00 N ATOM 875 CA PRO A 61 -9.605 -4.301 7.223 1.00 0.00 C ATOM 876 C PRO A 61 -8.478 -3.379 6.769 1.00 0.00 C ATOM 877 O PRO A 61 -7.399 -3.839 6.398 1.00 0.00 O ATOM 878 CB PRO A 61 -9.661 -4.363 8.752 1.00 0.00 C ATOM 879 CG PRO A 61 -8.867 -5.571 9.111 1.00 0.00 C ATOM 880 CD PRO A 61 -9.080 -6.554 7.993 1.00 0.00 C ATOM 0 HA PRO A 61 -10.507 -3.895 6.766 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.239 -3.464 9.200 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.688 -4.444 9.108 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.810 -5.326 9.219 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.197 -5.986 10.064 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.195 -7.168 7.824 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.904 -7.235 8.208 1.00 0.00 H new ATOM 888 N GLU A 62 -8.737 -2.075 6.802 1.00 0.00 N ATOM 889 CA GLU A 62 -7.743 -1.089 6.393 1.00 0.00 C ATOM 890 C GLU A 62 -6.692 -0.892 7.482 1.00 0.00 C ATOM 891 O GLU A 62 -6.951 -1.137 8.659 1.00 0.00 O ATOM 892 CB GLU A 62 -8.419 0.246 6.073 1.00 0.00 C ATOM 893 CG GLU A 62 -9.305 0.200 4.840 1.00 0.00 C ATOM 894 CD GLU A 62 -10.217 1.406 4.732 1.00 0.00 C ATOM 895 OE1 GLU A 62 -11.335 1.356 5.287 1.00 0.00 O ATOM 896 OE2 GLU A 62 -9.814 2.400 4.093 1.00 0.00 O ATOM 0 H GLU A 62 -9.625 -1.677 7.107 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.247 -1.461 5.497 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -9.019 0.554 6.929 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.652 1.007 5.930 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.679 0.142 3.949 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.909 -0.707 4.865 1.00 0.00 H new ATOM 903 N GLU A 63 -5.506 -0.449 7.077 1.00 0.00 N ATOM 904 CA GLU A 63 -4.415 -0.221 8.018 1.00 0.00 C ATOM 905 C GLU A 63 -4.805 0.824 9.059 1.00 0.00 C ATOM 906 O GLU A 63 -5.486 1.803 8.750 1.00 0.00 O ATOM 907 CB GLU A 63 -3.156 0.230 7.274 1.00 0.00 C ATOM 908 CG GLU A 63 -1.866 -0.096 8.008 1.00 0.00 C ATOM 909 CD GLU A 63 -0.672 0.651 7.447 1.00 0.00 C ATOM 910 OE1 GLU A 63 -0.087 0.174 6.452 1.00 0.00 O ATOM 911 OE2 GLU A 63 -0.322 1.713 8.004 1.00 0.00 O ATOM 0 H GLU A 63 -5.276 -0.241 6.105 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.209 -1.161 8.530 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -3.135 -0.243 6.292 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -3.208 1.306 7.108 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.981 0.150 9.064 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.680 -1.168 7.949 1.00 0.00 H new