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 -139:sc= 0.375 USER MOD Set 1.2: A 26 CYS SG : rot 160:sc= 0.403 USER MOD Set 1.3: A 47 CYS SG : rot 53:sc= 0.569 USER MOD Set 1.4: A 58 CYS SG : rot -24:sc= 0.63 USER MOD Set 2.1: A 33 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 51 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 49 GLN : amide:sc= -0.92 K(o=-0.92,f=-3.8!) USER MOD Set 4.1: A 22 SER OG : rot -170:sc= 0.336 USER MOD Set 4.2: A 44 ASN : amide:sc= -0.209 K(o=0.13,f=-1) USER MOD Single : A 20 GLN : amide:sc=-0.00162 K(o=-0.0016,f=-0.97) USER MOD Single : A 25 ASN : amide:sc= -0.177 K(o=-0.18,f=-1.2) USER MOD Single : A 28 LYS NZ :NH3+ 168:sc= -0.0287 (180deg=-0.278) USER MOD Single : A 35 ASN : amide:sc= -0.392 X(o=-0.39,f=0.087) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -1 X(o=-1,f=-1.4) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.536 K(o=-0.54,f=-1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.498 4.384 -3.222 1.00 0.00 N ATOM 193 CA VAL A 17 1.242 4.481 -3.956 1.00 0.00 C ATOM 194 C VAL A 17 0.154 3.642 -3.297 1.00 0.00 C ATOM 195 O VAL A 17 0.432 2.599 -2.705 1.00 0.00 O ATOM 196 CB VAL A 17 1.411 4.027 -5.418 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.197 5.060 -6.211 1.00 0.00 C ATOM 198 CG2 VAL A 17 2.089 2.667 -5.478 1.00 0.00 C ATOM 0 HA VAL A 17 0.946 5.530 -3.941 1.00 0.00 H new ATOM 0 HB VAL A 17 0.423 3.935 -5.868 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.306 4.722 -7.241 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.666 6.012 -6.196 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.183 5.188 -5.765 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.200 2.362 -6.518 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.072 2.730 -5.011 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.481 1.934 -4.948 1.00 0.00 H new ATOM 208 N TRP A 18 -1.087 4.104 -3.404 1.00 0.00 N ATOM 209 CA TRP A 18 -2.219 3.395 -2.818 1.00 0.00 C ATOM 210 C TRP A 18 -3.327 3.194 -3.846 1.00 0.00 C ATOM 211 O TRP A 18 -3.539 4.038 -4.717 1.00 0.00 O ATOM 212 CB TRP A 18 -2.760 4.164 -1.612 1.00 0.00 C ATOM 213 CG TRP A 18 -1.777 4.269 -0.485 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.631 5.011 -0.462 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.854 3.607 0.783 1.00 0.00 C ATOM 216 NE1 TRP A 18 0.009 4.850 0.743 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.721 3.995 1.524 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.770 2.726 1.364 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.482 3.530 2.815 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.531 2.266 2.645 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.395 2.669 3.359 1.00 0.00 C ATOM 0 H TRP A 18 -1.335 4.966 -3.891 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.871 2.416 -2.490 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.047 5.167 -1.929 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.664 3.672 -1.252 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.279 5.633 -1.272 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.886 5.295 1.012 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.649 2.410 0.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.393 3.838 3.367 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.232 1.584 3.104 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.237 2.292 4.359 1.00 0.00 H new ATOM 232 N VAL A 19 -4.031 2.072 -3.740 1.00 0.00 N ATOM 233 CA VAL A 19 -5.118 1.761 -4.660 1.00 0.00 C ATOM 234 C VAL A 19 -6.409 1.463 -3.906 1.00 0.00 C ATOM 235 O VAL A 19 -6.412 0.702 -2.938 1.00 0.00 O ATOM 236 CB VAL A 19 -4.769 0.557 -5.555 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.741 0.950 -6.604 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.265 -0.604 -4.711 1.00 0.00 C ATOM 0 H VAL A 19 -3.868 1.363 -3.025 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.262 2.641 -5.287 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.674 0.236 -6.072 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.508 0.086 -7.226 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.144 1.748 -7.228 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.833 1.298 -6.111 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.023 -1.447 -5.359 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.372 -0.297 -4.166 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.038 -0.901 -4.003 1.00 0.00 H new ATOM 248 N GLN A 20 -7.504 2.068 -4.355 1.00 0.00 N ATOM 249 CA GLN A 20 -8.802 1.867 -3.722 1.00 0.00 C ATOM 250 C GLN A 20 -9.599 0.786 -4.445 1.00 0.00 C ATOM 251 O GLN A 20 -9.707 0.795 -5.671 1.00 0.00 O ATOM 252 CB GLN A 20 -9.593 3.176 -3.706 1.00 0.00 C ATOM 253 CG GLN A 20 -10.712 3.198 -2.677 1.00 0.00 C ATOM 254 CD GLN A 20 -11.627 4.396 -2.835 1.00 0.00 C ATOM 255 OE1 GLN A 20 -11.835 4.891 -3.943 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.179 4.870 -1.724 1.00 0.00 N ATOM 0 H GLN A 20 -7.518 2.701 -5.155 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.631 1.541 -2.696 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.910 4.001 -3.505 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.017 3.347 -4.695 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.299 2.284 -2.764 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.280 3.205 -1.676 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -11.979 4.429 -0.827 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.803 5.675 -1.768 1.00 0.00 H new ATOM 265 N CYS A 21 -10.155 -0.145 -3.677 1.00 0.00 N ATOM 266 CA CYS A 21 -10.941 -1.234 -4.243 1.00 0.00 C ATOM 267 C CYS A 21 -12.018 -0.697 -5.182 1.00 0.00 C ATOM 268 O CYS A 21 -12.434 0.456 -5.071 1.00 0.00 O ATOM 269 CB CYS A 21 -11.587 -2.058 -3.127 1.00 0.00 C ATOM 270 SG CYS A 21 -12.192 -3.691 -3.664 1.00 0.00 S ATOM 0 H CYS A 21 -10.075 -0.167 -2.660 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.270 -1.873 -4.816 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.861 -2.197 -2.326 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.420 -1.493 -2.708 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.341 -3.933 -3.106 1.00 0.00 H new ATOM 275 N SER A 22 -12.464 -1.542 -6.106 1.00 0.00 N ATOM 276 CA SER A 22 -13.490 -1.151 -7.067 1.00 0.00 C ATOM 277 C SER A 22 -14.884 -1.308 -6.467 1.00 0.00 C ATOM 278 O SER A 22 -15.822 -0.614 -6.858 1.00 0.00 O ATOM 279 CB SER A 22 -13.372 -1.991 -8.340 1.00 0.00 C ATOM 280 OG SER A 22 -14.602 -2.028 -9.042 1.00 0.00 O ATOM 0 H SER A 22 -12.132 -2.501 -6.210 1.00 0.00 H new ATOM 0 HA SER A 22 -13.338 -0.101 -7.318 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.595 -1.576 -8.982 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.065 -3.005 -8.083 1.00 0.00 H new ATOM 0 HG SER A 22 -14.547 -2.689 -9.764 1.00 0.00 H new ATOM 286 N PHE A 23 -15.011 -2.226 -5.515 1.00 0.00 N ATOM 287 CA PHE A 23 -16.291 -2.477 -4.861 1.00 0.00 C ATOM 288 C PHE A 23 -16.624 -1.362 -3.874 1.00 0.00 C ATOM 289 O PHE A 23 -15.750 -0.803 -3.211 1.00 0.00 O ATOM 290 CB PHE A 23 -16.262 -3.823 -4.135 1.00 0.00 C ATOM 291 CG PHE A 23 -16.076 -4.996 -5.056 1.00 0.00 C ATOM 292 CD1 PHE A 23 -17.028 -5.296 -6.017 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.950 -5.798 -4.960 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.860 -6.375 -6.864 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.777 -6.878 -5.805 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.733 -7.166 -6.759 1.00 0.00 C ATOM 0 H PHE A 23 -14.244 -2.808 -5.179 1.00 0.00 H new ATOM 0 HA PHE A 23 -17.064 -2.503 -5.629 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.455 -3.815 -3.402 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.193 -3.949 -3.582 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.911 -4.680 -6.105 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.199 -5.577 -4.216 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.610 -6.600 -7.608 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.895 -7.496 -5.719 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.599 -8.008 -7.422 1.00 0.00 H new ATOM 306 N PRO A 24 -17.920 -1.029 -3.773 1.00 0.00 N ATOM 307 CA PRO A 24 -18.400 0.021 -2.870 1.00 0.00 C ATOM 308 C PRO A 24 -18.288 -0.380 -1.403 1.00 0.00 C ATOM 309 O PRO A 24 -17.778 0.379 -0.580 1.00 0.00 O ATOM 310 CB PRO A 24 -19.869 0.187 -3.269 1.00 0.00 C ATOM 311 CG PRO A 24 -20.252 -1.126 -3.858 1.00 0.00 C ATOM 312 CD PRO A 24 -19.016 -1.654 -4.533 1.00 0.00 C ATOM 0 HA PRO A 24 -17.814 0.935 -2.960 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.489 0.430 -2.406 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -19.995 0.996 -3.989 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.599 -1.813 -3.086 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.067 -1.010 -4.572 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.967 -2.742 -4.488 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.984 -1.377 -5.587 1.00 0.00 H new ATOM 320 N ASN A 25 -18.767 -1.578 -1.084 1.00 0.00 N ATOM 321 CA ASN A 25 -18.720 -2.079 0.285 1.00 0.00 C ATOM 322 C ASN A 25 -17.289 -2.087 0.813 1.00 0.00 C ATOM 323 O ASN A 25 -17.061 -2.036 2.022 1.00 0.00 O ATOM 324 CB ASN A 25 -19.309 -3.490 0.354 1.00 0.00 C ATOM 325 CG ASN A 25 -18.491 -4.496 -0.432 1.00 0.00 C ATOM 326 OD1 ASN A 25 -17.405 -4.895 -0.010 1.00 0.00 O ATOM 327 ND2 ASN A 25 -19.010 -4.912 -1.581 1.00 0.00 N ATOM 0 H ASN A 25 -19.192 -2.219 -1.754 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.315 -1.413 0.910 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -19.366 -3.807 1.395 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -20.329 -3.475 -0.031 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -18.505 -5.589 -2.153 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -19.913 -4.554 -1.892 1.00 0.00 H new ATOM 334 N CYS A 26 -16.327 -2.151 -0.102 1.00 0.00 N ATOM 335 CA CYS A 26 -14.918 -2.165 0.270 1.00 0.00 C ATOM 336 C CYS A 26 -14.378 -0.745 0.413 1.00 0.00 C ATOM 337 O CYS A 26 -14.185 -0.251 1.523 1.00 0.00 O ATOM 338 CB CYS A 26 -14.101 -2.929 -0.774 1.00 0.00 C ATOM 339 SG CYS A 26 -13.514 -4.559 -0.211 1.00 0.00 S ATOM 0 H CYS A 26 -16.498 -2.194 -1.107 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.828 -2.668 1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.709 -3.063 -1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.241 -2.324 -1.061 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.213 -5.292 -1.242 1.00 0.00 H new ATOM 344 N GLY A 27 -14.138 -0.092 -0.720 1.00 0.00 N ATOM 345 CA GLY A 27 -13.624 1.265 -0.700 1.00 0.00 C ATOM 346 C GLY A 27 -12.393 1.406 0.174 1.00 0.00 C ATOM 347 O GLY A 27 -12.126 2.479 0.716 1.00 0.00 O ATOM 0 H GLY A 27 -14.290 -0.479 -1.651 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.381 1.573 -1.717 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.401 1.939 -0.340 1.00 0.00 H new ATOM 351 N LYS A 28 -11.642 0.319 0.315 1.00 0.00 N ATOM 352 CA LYS A 28 -10.433 0.324 1.129 1.00 0.00 C ATOM 353 C LYS A 28 -9.201 0.601 0.273 1.00 0.00 C ATOM 354 O LYS A 28 -9.140 0.203 -0.890 1.00 0.00 O ATOM 355 CB LYS A 28 -10.274 -1.016 1.852 1.00 0.00 C ATOM 356 CG LYS A 28 -11.428 -1.345 2.783 1.00 0.00 C ATOM 357 CD LYS A 28 -11.188 -2.648 3.528 1.00 0.00 C ATOM 358 CE LYS A 28 -12.303 -2.934 4.523 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.641 -2.939 3.869 1.00 0.00 N ATOM 0 H LYS A 28 -11.850 -0.578 -0.125 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.527 1.120 1.868 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.178 -1.810 1.111 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.348 -1.002 2.426 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.562 -0.534 3.499 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.351 -1.418 2.208 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.116 -3.469 2.814 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.234 -2.598 4.053 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.127 -3.899 4.998 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.287 -2.182 5.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.346 -3.333 4.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.908 -1.966 3.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.605 -3.522 3.008 1.00 0.00 H new ATOM 373 N TRP A 29 -8.223 1.284 0.857 1.00 0.00 N ATOM 374 CA TRP A 29 -6.992 1.613 0.147 1.00 0.00 C ATOM 375 C TRP A 29 -5.897 0.598 0.456 1.00 0.00 C ATOM 376 O TRP A 29 -5.306 0.619 1.536 1.00 0.00 O ATOM 377 CB TRP A 29 -6.522 3.019 0.523 1.00 0.00 C ATOM 378 CG TRP A 29 -7.336 4.107 -0.109 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.406 4.754 0.440 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.147 4.673 -1.410 1.00 0.00 C ATOM 381 NE1 TRP A 29 -8.894 5.688 -0.442 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.138 5.659 -1.584 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.236 4.444 -2.445 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.242 6.412 -2.751 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.341 5.192 -3.602 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.337 6.167 -3.747 1.00 0.00 C ATOM 0 H TRP A 29 -8.258 1.621 1.819 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.200 1.581 -0.923 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.560 3.129 1.607 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.479 3.137 0.227 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.809 4.560 1.423 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.690 6.303 -0.274 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.464 3.696 -2.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.010 7.163 -2.865 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.643 5.022 -4.409 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.391 6.736 -4.663 1.00 0.00 H new ATOM 397 N ARG A 30 -5.632 -0.289 -0.497 1.00 0.00 N ATOM 398 CA ARG A 30 -4.609 -1.313 -0.325 1.00 0.00 C ATOM 399 C ARG A 30 -3.228 -0.767 -0.679 1.00 0.00 C ATOM 400 O ARG A 30 -2.980 -0.369 -1.817 1.00 0.00 O ATOM 401 CB ARG A 30 -4.925 -2.532 -1.194 1.00 0.00 C ATOM 402 CG ARG A 30 -6.310 -3.109 -0.953 1.00 0.00 C ATOM 403 CD ARG A 30 -6.359 -3.923 0.330 1.00 0.00 C ATOM 404 NE ARG A 30 -6.874 -3.145 1.453 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.387 -3.689 2.551 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.453 -5.008 2.672 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.836 -2.914 3.530 1.00 0.00 N ATOM 0 H ARG A 30 -6.112 -0.319 -1.397 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.605 -1.614 0.723 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.835 -2.253 -2.244 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.180 -3.305 -1.005 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.038 -2.300 -0.900 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.595 -3.739 -1.796 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.988 -4.801 0.179 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.359 -4.285 0.568 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.838 -2.128 1.391 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.109 -5.607 1.921 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.847 -5.424 3.516 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.788 -1.899 3.440 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.230 -3.333 4.372 1.00 0.00 H new ATOM 421 N ARG A 31 -2.334 -0.751 0.305 1.00 0.00 N ATOM 422 CA ARG A 31 -0.980 -0.252 0.098 1.00 0.00 C ATOM 423 C ARG A 31 -0.228 -1.121 -0.906 1.00 0.00 C ATOM 424 O ARG A 31 -0.413 -2.338 -0.951 1.00 0.00 O ATOM 425 CB ARG A 31 -0.220 -0.213 1.425 1.00 0.00 C ATOM 426 CG ARG A 31 -0.013 -1.583 2.049 1.00 0.00 C ATOM 427 CD ARG A 31 1.101 -1.561 3.084 1.00 0.00 C ATOM 428 NE ARG A 31 1.000 -2.677 4.021 1.00 0.00 N ATOM 429 CZ ARG A 31 1.986 -3.049 4.829 1.00 0.00 C ATOM 430 NH1 ARG A 31 3.140 -2.397 4.816 1.00 0.00 N ATOM 431 NH2 ARG A 31 1.818 -4.075 5.654 1.00 0.00 N ATOM 0 H ARG A 31 -2.523 -1.078 1.253 1.00 0.00 H new ATOM 0 HA ARG A 31 -1.049 0.759 -0.303 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.752 0.254 1.264 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.764 0.418 2.127 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.940 -1.915 2.517 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.227 -2.306 1.270 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.066 -1.598 2.579 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.066 -0.621 3.635 1.00 0.00 H new ATOM 0 HE ARG A 31 0.124 -3.199 4.057 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.272 -1.607 4.184 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.896 -2.685 5.438 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.931 -4.578 5.668 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.576 -4.360 6.274 1.00 0.00 H new ATOM 445 N LEU A 32 0.620 -0.489 -1.709 1.00 0.00 N ATOM 446 CA LEU A 32 1.400 -1.204 -2.713 1.00 0.00 C ATOM 447 C LEU A 32 2.893 -0.952 -2.524 1.00 0.00 C ATOM 448 O LEU A 32 3.293 -0.110 -1.718 1.00 0.00 O ATOM 449 CB LEU A 32 0.974 -0.777 -4.119 1.00 0.00 C ATOM 450 CG LEU A 32 -0.357 -1.342 -4.617 1.00 0.00 C ATOM 451 CD1 LEU A 32 -0.918 -0.478 -5.736 1.00 0.00 C ATOM 452 CD2 LEU A 32 -0.183 -2.779 -5.087 1.00 0.00 C ATOM 0 H LEU A 32 0.785 0.517 -1.685 1.00 0.00 H new ATOM 0 HA LEU A 32 1.211 -2.271 -2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.916 0.311 -4.145 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.756 -1.072 -4.819 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.066 -1.334 -3.789 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.865 -0.895 -6.078 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.080 0.535 -5.367 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.212 -0.454 -6.566 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.140 -3.165 -5.438 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.542 -2.810 -5.901 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.174 -3.392 -4.259 1.00 0.00 H new ATOM 464 N CYS A 33 3.711 -1.684 -3.272 1.00 0.00 N ATOM 465 CA CYS A 33 5.160 -1.539 -3.188 1.00 0.00 C ATOM 466 C CYS A 33 5.576 -0.091 -3.423 1.00 0.00 C ATOM 467 O CYS A 33 6.108 0.566 -2.529 1.00 0.00 O ATOM 468 CB CYS A 33 5.844 -2.451 -4.206 1.00 0.00 C ATOM 469 SG CYS A 33 5.883 -4.194 -3.728 1.00 0.00 S ATOM 0 H CYS A 33 3.396 -2.384 -3.944 1.00 0.00 H new ATOM 0 HA CYS A 33 5.472 -1.829 -2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.330 -2.359 -5.163 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.866 -2.104 -4.359 1.00 0.00 H new ATOM 0 HG CYS A 33 6.479 -4.885 -4.654 1.00 0.00 H new ATOM 475 N GLY A 34 5.330 0.401 -4.634 1.00 0.00 N ATOM 476 CA GLY A 34 5.688 1.768 -4.966 1.00 0.00 C ATOM 477 C GLY A 34 5.806 1.989 -6.461 1.00 0.00 C ATOM 478 O GLY A 34 5.602 3.100 -6.949 1.00 0.00 O ATOM 0 H GLY A 34 4.889 -0.122 -5.390 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.937 2.446 -4.560 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.635 2.018 -4.489 1.00 0.00 H new ATOM 482 N ASN A 35 6.139 0.929 -7.190 1.00 0.00 N ATOM 483 CA ASN A 35 6.287 1.013 -8.638 1.00 0.00 C ATOM 484 C ASN A 35 4.984 0.645 -9.341 1.00 0.00 C ATOM 485 O ASN A 35 4.974 -0.167 -10.266 1.00 0.00 O ATOM 486 CB ASN A 35 7.413 0.091 -9.112 1.00 0.00 C ATOM 487 CG ASN A 35 7.243 -1.331 -8.614 1.00 0.00 C ATOM 488 OD1 ASN A 35 6.541 -2.135 -9.227 1.00 0.00 O ATOM 489 ND2 ASN A 35 7.886 -1.648 -7.496 1.00 0.00 N ATOM 0 H ASN A 35 6.311 0.002 -6.802 1.00 0.00 H new ATOM 0 HA ASN A 35 6.538 2.043 -8.892 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.444 0.090 -10.202 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.370 0.482 -8.766 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.809 -2.590 -7.113 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.457 -0.949 -7.021 1.00 0.00 H new ATOM 496 N ILE A 36 3.887 1.248 -8.895 1.00 0.00 N ATOM 497 CA ILE A 36 2.579 0.984 -9.481 1.00 0.00 C ATOM 498 C ILE A 36 1.790 2.276 -9.668 1.00 0.00 C ATOM 499 O ILE A 36 1.697 3.096 -8.755 1.00 0.00 O ATOM 500 CB ILE A 36 1.757 0.015 -8.612 1.00 0.00 C ATOM 501 CG1 ILE A 36 2.505 -1.308 -8.438 1.00 0.00 C ATOM 502 CG2 ILE A 36 0.388 -0.222 -9.232 1.00 0.00 C ATOM 503 CD1 ILE A 36 3.454 -1.316 -7.261 1.00 0.00 C ATOM 0 H ILE A 36 3.878 1.923 -8.130 1.00 0.00 H new ATOM 0 HA ILE A 36 2.756 0.525 -10.453 1.00 0.00 H new ATOM 0 HB ILE A 36 1.616 0.463 -7.629 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.780 -2.112 -8.315 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.066 -1.521 -9.348 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -0.181 -0.909 -8.606 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -0.146 0.725 -9.309 1.00 0.00 H new ATOM 0 HG23 ILE A 36 0.508 -0.652 -10.226 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.949 -2.285 -7.199 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.202 -0.534 -7.391 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.896 -1.135 -6.342 1.00 0.00 H new ATOM 515 N ASP A 37 1.222 2.449 -10.856 1.00 0.00 N ATOM 516 CA ASP A 37 0.438 3.640 -11.163 1.00 0.00 C ATOM 517 C ASP A 37 -1.010 3.272 -11.472 1.00 0.00 C ATOM 518 O ASP A 37 -1.309 2.183 -11.963 1.00 0.00 O ATOM 519 CB ASP A 37 1.050 4.390 -12.346 1.00 0.00 C ATOM 520 CG ASP A 37 1.412 5.821 -12.001 1.00 0.00 C ATOM 521 OD1 ASP A 37 2.322 6.019 -11.168 1.00 0.00 O ATOM 522 OD2 ASP A 37 0.786 6.743 -12.563 1.00 0.00 O ATOM 0 H ASP A 37 1.290 1.780 -11.623 1.00 0.00 H new ATOM 0 HA ASP A 37 0.451 4.289 -10.287 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.943 3.864 -12.683 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.345 4.387 -13.178 1.00 0.00 H new ATOM 527 N PRO A 38 -1.933 4.200 -11.177 1.00 0.00 N ATOM 528 CA PRO A 38 -3.365 3.996 -11.415 1.00 0.00 C ATOM 529 C PRO A 38 -3.710 3.984 -12.901 1.00 0.00 C ATOM 530 O PRO A 38 -4.677 3.346 -13.318 1.00 0.00 O ATOM 531 CB PRO A 38 -4.014 5.199 -10.726 1.00 0.00 C ATOM 532 CG PRO A 38 -2.957 6.249 -10.723 1.00 0.00 C ATOM 533 CD PRO A 38 -1.649 5.520 -10.590 1.00 0.00 C ATOM 0 HA PRO A 38 -3.708 3.033 -11.036 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -4.902 5.532 -11.264 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.330 4.952 -9.712 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.986 6.834 -11.642 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -3.101 6.945 -9.897 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.847 6.032 -11.122 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.339 5.438 -9.548 1.00 0.00 H new ATOM 541 N SER A 39 -2.913 4.692 -13.694 1.00 0.00 N ATOM 542 CA SER A 39 -3.136 4.765 -15.134 1.00 0.00 C ATOM 543 C SER A 39 -2.994 3.388 -15.776 1.00 0.00 C ATOM 544 O SER A 39 -3.882 2.931 -16.495 1.00 0.00 O ATOM 545 CB SER A 39 -2.151 5.744 -15.775 1.00 0.00 C ATOM 546 OG SER A 39 -2.719 6.365 -16.915 1.00 0.00 O ATOM 0 H SER A 39 -2.107 5.223 -13.364 1.00 0.00 H new ATOM 0 HA SER A 39 -4.152 5.122 -15.302 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.864 6.504 -15.048 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.241 5.215 -16.060 1.00 0.00 H new ATOM 0 HG SER A 39 -2.071 6.987 -17.306 1.00 0.00 H new ATOM 552 N VAL A 40 -1.869 2.732 -15.511 1.00 0.00 N ATOM 553 CA VAL A 40 -1.609 1.407 -16.061 1.00 0.00 C ATOM 554 C VAL A 40 -2.496 0.355 -15.404 1.00 0.00 C ATOM 555 O VAL A 40 -2.780 -0.689 -15.993 1.00 0.00 O ATOM 556 CB VAL A 40 -0.133 1.003 -15.879 1.00 0.00 C ATOM 557 CG1 VAL A 40 0.768 1.872 -16.743 1.00 0.00 C ATOM 558 CG2 VAL A 40 0.268 1.096 -14.415 1.00 0.00 C ATOM 0 H VAL A 40 -1.123 3.097 -14.919 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.836 1.457 -17.126 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.015 -0.032 -16.199 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.807 1.573 -16.602 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.495 1.750 -17.791 1.00 0.00 H new ATOM 0 HG13 VAL A 40 0.649 2.917 -16.456 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.313 0.807 -14.305 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.136 2.120 -14.066 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.357 0.427 -13.823 1.00 0.00 H new ATOM 568 N LEU A 41 -2.932 0.637 -14.182 1.00 0.00 N ATOM 569 CA LEU A 41 -3.789 -0.285 -13.444 1.00 0.00 C ATOM 570 C LEU A 41 -5.151 -0.419 -14.117 1.00 0.00 C ATOM 571 O LEU A 41 -5.616 0.479 -14.820 1.00 0.00 O ATOM 572 CB LEU A 41 -3.965 0.195 -12.002 1.00 0.00 C ATOM 573 CG LEU A 41 -2.850 -0.184 -11.028 1.00 0.00 C ATOM 574 CD1 LEU A 41 -2.901 0.696 -9.789 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.953 -1.654 -10.645 1.00 0.00 C ATOM 0 H LEU A 41 -2.707 1.496 -13.681 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.309 -1.264 -13.439 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.059 1.281 -12.011 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.905 -0.203 -11.620 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.892 -0.024 -11.523 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.100 0.411 -9.107 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.777 1.740 -10.079 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.863 0.569 -9.292 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.151 -1.906 -9.951 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.916 -1.840 -10.170 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.865 -2.270 -11.540 1.00 0.00 H new ATOM 587 N PRO A 42 -5.810 -1.567 -13.897 1.00 0.00 N ATOM 588 CA PRO A 42 -7.130 -1.845 -14.471 1.00 0.00 C ATOM 589 C PRO A 42 -8.225 -0.983 -13.851 1.00 0.00 C ATOM 590 O PRO A 42 -8.151 -0.618 -12.678 1.00 0.00 O ATOM 591 CB PRO A 42 -7.358 -3.321 -14.138 1.00 0.00 C ATOM 592 CG PRO A 42 -6.521 -3.571 -12.931 1.00 0.00 C ATOM 593 CD PRO A 42 -5.317 -2.681 -13.071 1.00 0.00 C ATOM 0 HA PRO A 42 -7.165 -1.625 -15.538 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.410 -3.524 -13.939 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.060 -3.964 -14.966 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.072 -3.341 -12.019 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.227 -4.619 -12.870 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.959 -2.334 -12.102 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.487 -3.200 -13.551 1.00 0.00 H new ATOM 601 N ASP A 43 -9.240 -0.663 -14.646 1.00 0.00 N ATOM 602 CA ASP A 43 -10.352 0.155 -14.174 1.00 0.00 C ATOM 603 C ASP A 43 -11.157 -0.585 -13.111 1.00 0.00 C ATOM 604 O ASP A 43 -11.820 0.032 -12.278 1.00 0.00 O ATOM 605 CB ASP A 43 -11.260 0.542 -15.342 1.00 0.00 C ATOM 606 CG ASP A 43 -10.832 1.838 -16.003 1.00 0.00 C ATOM 607 OD1 ASP A 43 -10.861 2.886 -15.325 1.00 0.00 O ATOM 608 OD2 ASP A 43 -10.470 1.804 -17.198 1.00 0.00 O ATOM 0 H ASP A 43 -9.316 -0.957 -15.620 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.941 1.061 -13.728 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.256 -0.258 -16.082 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.285 0.641 -14.984 1.00 0.00 H new ATOM 613 N ASN A 44 -11.097 -1.913 -13.147 1.00 0.00 N ATOM 614 CA ASN A 44 -11.822 -2.737 -12.188 1.00 0.00 C ATOM 615 C ASN A 44 -10.858 -3.456 -11.249 1.00 0.00 C ATOM 616 O ASN A 44 -10.831 -4.685 -11.192 1.00 0.00 O ATOM 617 CB ASN A 44 -12.695 -3.759 -12.919 1.00 0.00 C ATOM 618 CG ASN A 44 -13.519 -4.603 -11.966 1.00 0.00 C ATOM 619 OD1 ASN A 44 -14.416 -4.099 -11.289 1.00 0.00 O ATOM 620 ND2 ASN A 44 -13.218 -5.895 -11.909 1.00 0.00 N ATOM 0 H ASN A 44 -10.554 -2.440 -13.830 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.460 -2.082 -11.594 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -13.361 -3.238 -13.607 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -12.061 -4.410 -13.521 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -13.738 -6.513 -11.286 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -12.467 -6.270 -12.488 1.00 0.00 H new ATOM 627 N TRP A 45 -10.068 -2.680 -10.515 1.00 0.00 N ATOM 628 CA TRP A 45 -9.102 -3.243 -9.578 1.00 0.00 C ATOM 629 C TRP A 45 -9.741 -3.480 -8.214 1.00 0.00 C ATOM 630 O TRP A 45 -10.590 -2.705 -7.773 1.00 0.00 O ATOM 631 CB TRP A 45 -7.897 -2.311 -9.435 1.00 0.00 C ATOM 632 CG TRP A 45 -6.782 -2.902 -8.626 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.648 -3.494 -9.104 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.696 -2.959 -7.198 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.862 -3.916 -8.058 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.483 -3.599 -6.879 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.526 -2.530 -6.158 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -5.081 -3.819 -5.564 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.126 -2.751 -4.854 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.912 -3.390 -4.566 1.00 0.00 C ATOM 0 H TRP A 45 -10.077 -1.661 -10.550 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.767 -4.202 -9.973 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.522 -2.058 -10.427 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.220 -1.380 -8.970 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.405 -3.613 -10.149 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.962 -4.389 -8.146 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.462 -2.035 -6.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.146 -4.311 -5.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.760 -2.426 -4.042 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.627 -3.547 -3.536 1.00 0.00 H new ATOM 651 N SER A 46 -9.328 -4.555 -7.550 1.00 0.00 N ATOM 652 CA SER A 46 -9.864 -4.896 -6.237 1.00 0.00 C ATOM 653 C SER A 46 -8.754 -5.368 -5.304 1.00 0.00 C ATOM 654 O SER A 46 -7.595 -5.481 -5.705 1.00 0.00 O ATOM 655 CB SER A 46 -10.934 -5.981 -6.366 1.00 0.00 C ATOM 656 OG SER A 46 -10.544 -6.974 -7.298 1.00 0.00 O ATOM 0 H SER A 46 -8.624 -5.205 -7.900 1.00 0.00 H new ATOM 0 HA SER A 46 -10.316 -4.000 -5.812 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.110 -6.440 -5.393 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.876 -5.532 -6.681 1.00 0.00 H new ATOM 0 HG SER A 46 -11.244 -7.657 -7.361 1.00 0.00 H new ATOM 662 N CYS A 47 -9.116 -5.642 -4.055 1.00 0.00 N ATOM 663 CA CYS A 47 -8.153 -6.101 -3.062 1.00 0.00 C ATOM 664 C CYS A 47 -7.487 -7.399 -3.510 1.00 0.00 C ATOM 665 O CYS A 47 -6.335 -7.669 -3.168 1.00 0.00 O ATOM 666 CB CYS A 47 -8.841 -6.308 -1.711 1.00 0.00 C ATOM 667 SG CYS A 47 -9.788 -4.865 -1.130 1.00 0.00 S ATOM 0 H CYS A 47 -10.071 -5.554 -3.707 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.384 -5.336 -2.957 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.512 -7.164 -1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.086 -6.558 -0.965 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.618 -4.489 -2.057 1.00 0.00 H new ATOM 672 N ASP A 48 -8.219 -8.199 -4.277 1.00 0.00 N ATOM 673 CA ASP A 48 -7.700 -9.468 -4.774 1.00 0.00 C ATOM 674 C ASP A 48 -6.529 -9.241 -5.725 1.00 0.00 C ATOM 675 O ASP A 48 -5.752 -10.156 -5.996 1.00 0.00 O ATOM 676 CB ASP A 48 -8.805 -10.253 -5.483 1.00 0.00 C ATOM 677 CG ASP A 48 -8.285 -11.513 -6.146 1.00 0.00 C ATOM 678 OD1 ASP A 48 -8.076 -12.517 -5.432 1.00 0.00 O ATOM 679 OD2 ASP A 48 -8.089 -11.497 -7.379 1.00 0.00 O ATOM 0 H ASP A 48 -9.174 -7.991 -4.568 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.345 -10.046 -3.921 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.578 -10.518 -4.762 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.274 -9.617 -6.234 1.00 0.00 H new ATOM 684 N GLN A 49 -6.411 -8.017 -6.229 1.00 0.00 N ATOM 685 CA GLN A 49 -5.336 -7.671 -7.151 1.00 0.00 C ATOM 686 C GLN A 49 -4.201 -6.960 -6.422 1.00 0.00 C ATOM 687 O GLN A 49 -3.472 -6.165 -7.014 1.00 0.00 O ATOM 688 CB GLN A 49 -5.868 -6.785 -8.279 1.00 0.00 C ATOM 689 CG GLN A 49 -6.754 -7.525 -9.268 1.00 0.00 C ATOM 690 CD GLN A 49 -7.423 -6.596 -10.261 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.755 -5.845 -10.973 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.749 -6.642 -10.316 1.00 0.00 N ATOM 0 H GLN A 49 -7.046 -7.249 -6.014 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.946 -8.595 -7.578 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.432 -5.959 -7.846 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -5.025 -6.348 -8.815 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.155 -8.258 -9.809 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.518 -8.078 -8.722 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.263 -7.279 -9.708 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.254 -6.040 -10.967 1.00 0.00 H new ATOM 701 N ASN A 50 -4.057 -7.252 -5.134 1.00 0.00 N ATOM 702 CA ASN A 50 -3.011 -6.639 -4.323 1.00 0.00 C ATOM 703 C ASN A 50 -1.766 -7.520 -4.286 1.00 0.00 C ATOM 704 O ASN A 50 -1.847 -8.737 -4.456 1.00 0.00 O ATOM 705 CB ASN A 50 -3.517 -6.392 -2.901 1.00 0.00 C ATOM 706 CG ASN A 50 -2.837 -5.208 -2.242 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.724 -4.135 -2.835 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.380 -5.398 -1.010 1.00 0.00 N ATOM 0 H ASN A 50 -4.651 -7.909 -4.629 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.746 -5.684 -4.777 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.593 -6.221 -2.926 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.350 -7.285 -2.299 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.913 -4.637 -0.516 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.496 -6.305 -0.557 1.00 0.00 H new ATOM 715 N THR A 51 -0.613 -6.896 -4.062 1.00 0.00 N ATOM 716 CA THR A 51 0.649 -7.622 -4.003 1.00 0.00 C ATOM 717 C THR A 51 0.975 -8.043 -2.574 1.00 0.00 C ATOM 718 O THR A 51 1.733 -8.988 -2.353 1.00 0.00 O ATOM 719 CB THR A 51 1.811 -6.774 -4.554 1.00 0.00 C ATOM 720 OG1 THR A 51 1.977 -5.595 -3.758 1.00 0.00 O ATOM 721 CG2 THR A 51 1.557 -6.384 -6.002 1.00 0.00 C ATOM 0 H THR A 51 -0.528 -5.890 -3.919 1.00 0.00 H new ATOM 0 HA THR A 51 0.532 -8.511 -4.623 1.00 0.00 H new ATOM 0 HB THR A 51 2.721 -7.372 -4.510 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.719 -5.062 -4.113 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.391 -5.786 -6.369 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.461 -7.284 -6.610 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.637 -5.803 -6.066 1.00 0.00 H new ATOM 729 N ASP A 52 0.398 -7.337 -1.608 1.00 0.00 N ATOM 730 CA ASP A 52 0.626 -7.639 -0.200 1.00 0.00 C ATOM 731 C ASP A 52 -0.395 -8.652 0.311 1.00 0.00 C ATOM 732 O ASP A 52 -1.572 -8.332 0.477 1.00 0.00 O ATOM 733 CB ASP A 52 0.556 -6.360 0.636 1.00 0.00 C ATOM 734 CG ASP A 52 1.164 -6.535 2.013 1.00 0.00 C ATOM 735 OD1 ASP A 52 1.993 -7.454 2.184 1.00 0.00 O ATOM 736 OD2 ASP A 52 0.812 -5.753 2.920 1.00 0.00 O ATOM 0 H ASP A 52 -0.231 -6.552 -1.774 1.00 0.00 H new ATOM 0 HA ASP A 52 1.621 -8.073 -0.104 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.076 -5.558 0.112 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.485 -6.052 0.738 1.00 0.00 H new ATOM 741 N VAL A 53 0.065 -9.875 0.557 1.00 0.00 N ATOM 742 CA VAL A 53 -0.808 -10.934 1.049 1.00 0.00 C ATOM 743 C VAL A 53 -1.523 -10.508 2.326 1.00 0.00 C ATOM 744 O VAL A 53 -2.605 -11.006 2.638 1.00 0.00 O ATOM 745 CB VAL A 53 -0.020 -12.229 1.323 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.660 -12.719 0.053 1.00 0.00 C ATOM 747 CG2 VAL A 53 0.999 -12.008 2.431 1.00 0.00 C ATOM 0 H VAL A 53 1.036 -10.156 0.424 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.545 -11.124 0.269 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.720 -12.997 1.652 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.212 -13.635 0.266 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -0.093 -12.918 -0.709 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.349 -11.956 -0.308 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.547 -12.933 2.611 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.697 -11.225 2.133 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.485 -11.707 3.344 1.00 0.00 H new ATOM 757 N GLN A 54 -0.912 -9.584 3.061 1.00 0.00 N ATOM 758 CA GLN A 54 -1.492 -9.092 4.305 1.00 0.00 C ATOM 759 C GLN A 54 -2.786 -8.330 4.039 1.00 0.00 C ATOM 760 O GLN A 54 -3.633 -8.198 4.922 1.00 0.00 O ATOM 761 CB GLN A 54 -0.495 -8.189 5.034 1.00 0.00 C ATOM 762 CG GLN A 54 0.885 -8.807 5.190 1.00 0.00 C ATOM 763 CD GLN A 54 1.601 -8.328 6.438 1.00 0.00 C ATOM 764 OE1 GLN A 54 1.989 -7.164 6.536 1.00 0.00 O ATOM 765 NE2 GLN A 54 1.779 -9.226 7.400 1.00 0.00 N ATOM 0 H GLN A 54 -0.016 -9.161 2.817 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.722 -9.952 4.935 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.404 -7.249 4.490 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.890 -7.948 6.021 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.791 -9.892 5.223 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.488 -8.566 4.315 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.441 -10.180 7.276 1.00 0.00 H new ATOM 0 HE22 GLN A 54 2.254 -8.961 8.263 1.00 0.00 H new ATOM 774 N TYR A 55 -2.931 -7.830 2.816 1.00 0.00 N ATOM 775 CA TYR A 55 -4.121 -7.079 2.435 1.00 0.00 C ATOM 776 C TYR A 55 -4.484 -7.337 0.976 1.00 0.00 C ATOM 777 O TYR A 55 -4.641 -6.405 0.189 1.00 0.00 O ATOM 778 CB TYR A 55 -3.899 -5.582 2.659 1.00 0.00 C ATOM 779 CG TYR A 55 -3.562 -5.228 4.090 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.257 -5.314 4.559 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.550 -4.809 4.974 1.00 0.00 C ATOM 782 CE1 TYR A 55 -1.945 -4.992 5.866 1.00 0.00 C ATOM 783 CE2 TYR A 55 -4.246 -4.484 6.282 1.00 0.00 C ATOM 784 CZ TYR A 55 -2.943 -4.577 6.723 1.00 0.00 C ATOM 785 OH TYR A 55 -2.637 -4.255 8.026 1.00 0.00 O ATOM 0 H TYR A 55 -2.240 -7.931 2.073 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.947 -7.415 3.062 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.092 -5.242 2.010 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.798 -5.041 2.362 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.473 -5.638 3.891 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.572 -4.736 4.633 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.925 -5.065 6.215 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.025 -4.159 6.956 1.00 0.00 H new ATOM 0 HH TYR A 55 -3.452 -3.981 8.495 1.00 0.00 H new ATOM 795 N ASN A 56 -4.615 -8.612 0.622 1.00 0.00 N ATOM 796 CA ASN A 56 -4.960 -8.995 -0.742 1.00 0.00 C ATOM 797 C ASN A 56 -6.367 -9.582 -0.804 1.00 0.00 C ATOM 798 O ASN A 56 -6.700 -10.325 -1.727 1.00 0.00 O ATOM 799 CB ASN A 56 -3.948 -10.009 -1.280 1.00 0.00 C ATOM 800 CG ASN A 56 -4.280 -11.430 -0.869 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.867 -12.190 -1.640 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.905 -11.796 0.351 1.00 0.00 N ATOM 0 H ASN A 56 -4.487 -9.397 1.261 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.932 -8.099 -1.362 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.918 -9.946 -2.368 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.953 -9.752 -0.918 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.101 -12.740 0.683 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.421 -11.133 0.956 1.00 0.00 H new ATOM 809 N ARG A 57 -7.187 -9.242 0.185 1.00 0.00 N ATOM 810 CA ARG A 57 -8.558 -9.736 0.244 1.00 0.00 C ATOM 811 C ARG A 57 -9.534 -8.596 0.521 1.00 0.00 C ATOM 812 O ARG A 57 -9.162 -7.569 1.089 1.00 0.00 O ATOM 813 CB ARG A 57 -8.690 -10.809 1.325 1.00 0.00 C ATOM 814 CG ARG A 57 -7.749 -11.987 1.132 1.00 0.00 C ATOM 815 CD ARG A 57 -8.511 -13.260 0.796 1.00 0.00 C ATOM 816 NE ARG A 57 -7.631 -14.423 0.729 1.00 0.00 N ATOM 817 CZ ARG A 57 -7.951 -15.551 0.104 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.123 -15.667 -0.504 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.097 -16.566 0.087 1.00 0.00 N ATOM 0 H ARG A 57 -6.926 -8.627 0.956 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.802 -10.174 -0.724 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.498 -10.358 2.298 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.717 -11.174 1.339 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.043 -11.763 0.333 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.165 -12.140 2.040 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.281 -13.431 1.548 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -9.021 -13.136 -0.159 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.721 -14.367 1.187 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.782 -14.889 -0.493 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.365 -16.534 -0.983 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.194 -16.481 0.554 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.343 -17.432 -0.393 1.00 0.00 H new ATOM 833 N CYS A 58 -10.786 -8.785 0.115 1.00 0.00 N ATOM 834 CA CYS A 58 -11.816 -7.774 0.319 1.00 0.00 C ATOM 835 C CYS A 58 -12.405 -7.872 1.723 1.00 0.00 C ATOM 836 O CYS A 58 -13.296 -7.105 2.089 1.00 0.00 O ATOM 837 CB CYS A 58 -12.925 -7.930 -0.724 1.00 0.00 C ATOM 838 SG CYS A 58 -12.486 -7.303 -2.377 1.00 0.00 S ATOM 0 H CYS A 58 -11.111 -9.629 -0.357 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.355 -6.793 0.206 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.187 -8.985 -0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.815 -7.407 -0.373 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.546 -6.412 -2.267 1.00 0.00 H new ATOM 843 N ASP A 59 -11.902 -8.821 2.504 1.00 0.00 N ATOM 844 CA ASP A 59 -12.376 -9.019 3.869 1.00 0.00 C ATOM 845 C ASP A 59 -11.411 -8.400 4.875 1.00 0.00 C ATOM 846 O ASP A 59 -11.796 -8.074 5.999 1.00 0.00 O ATOM 847 CB ASP A 59 -12.548 -10.511 4.160 1.00 0.00 C ATOM 848 CG ASP A 59 -13.506 -10.770 5.306 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.675 -10.342 5.211 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.086 -11.402 6.299 1.00 0.00 O ATOM 0 H ASP A 59 -11.166 -9.466 2.216 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.342 -8.523 3.967 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.913 -11.013 3.264 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.577 -10.947 4.396 1.00 0.00 H new ATOM 855 N ILE A 60 -10.158 -8.242 4.465 1.00 0.00 N ATOM 856 CA ILE A 60 -9.138 -7.662 5.331 1.00 0.00 C ATOM 857 C ILE A 60 -9.403 -6.180 5.575 1.00 0.00 C ATOM 858 O ILE A 60 -9.660 -5.409 4.649 1.00 0.00 O ATOM 859 CB ILE A 60 -7.729 -7.829 4.732 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.405 -9.312 4.542 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.692 -7.164 5.625 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.302 -9.566 3.539 1.00 0.00 C ATOM 0 H ILE A 60 -9.824 -8.507 3.539 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.186 -8.198 6.279 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.704 -7.343 3.756 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.117 -9.738 5.503 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.306 -9.834 4.219 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.701 -7.290 5.189 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.916 -6.101 5.714 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.714 -7.623 6.613 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.126 -10.638 3.456 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.596 -9.170 2.567 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.388 -9.073 3.871 1.00 0.00 H new ATOM 874 N PRO A 61 -9.337 -5.769 6.850 1.00 0.00 N ATOM 875 CA PRO A 61 -9.563 -4.376 7.245 1.00 0.00 C ATOM 876 C PRO A 61 -8.439 -3.453 6.787 1.00 0.00 C ATOM 877 O PRO A 61 -7.361 -3.913 6.411 1.00 0.00 O ATOM 878 CB PRO A 61 -9.610 -4.444 8.774 1.00 0.00 C ATOM 879 CG PRO A 61 -8.814 -5.654 9.123 1.00 0.00 C ATOM 880 CD PRO A 61 -9.035 -6.633 8.004 1.00 0.00 C ATOM 0 HA PRO A 61 -10.467 -3.967 6.795 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.185 -3.547 9.224 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.635 -4.526 9.135 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.757 -5.409 9.224 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.137 -6.072 10.076 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.152 -7.247 7.826 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.858 -7.314 8.222 1.00 0.00 H new ATOM 888 N GLU A 62 -8.698 -2.150 6.821 1.00 0.00 N ATOM 889 CA GLU A 62 -7.707 -1.163 6.409 1.00 0.00 C ATOM 890 C GLU A 62 -6.666 -0.947 7.504 1.00 0.00 C ATOM 891 O GLU A 62 -6.922 -1.212 8.677 1.00 0.00 O ATOM 892 CB GLU A 62 -8.387 0.164 6.067 1.00 0.00 C ATOM 893 CG GLU A 62 -9.226 0.110 4.801 1.00 0.00 C ATOM 894 CD GLU A 62 -10.118 1.326 4.640 1.00 0.00 C ATOM 895 OE1 GLU A 62 -9.666 2.317 4.028 1.00 0.00 O ATOM 896 OE2 GLU A 62 -11.268 1.286 5.125 1.00 0.00 O ATOM 0 H GLU A 62 -9.586 -1.753 7.130 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.201 -1.543 5.521 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -9.022 0.463 6.901 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.625 0.935 5.955 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.567 0.030 3.936 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.842 -0.789 4.816 1.00 0.00 H new ATOM 903 N GLU A 63 -5.492 -0.464 7.109 1.00 0.00 N ATOM 904 CA GLU A 63 -4.413 -0.213 8.056 1.00 0.00 C ATOM 905 C GLU A 63 -4.880 0.702 9.185 1.00 0.00 C ATOM 906 O GLU A 63 -5.095 1.897 8.982 1.00 0.00 O ATOM 907 CB GLU A 63 -3.212 0.411 7.342 1.00 0.00 C ATOM 908 CG GLU A 63 -1.874 0.018 7.944 1.00 0.00 C ATOM 909 CD GLU A 63 -1.693 0.538 9.356 1.00 0.00 C ATOM 910 OE1 GLU A 63 -2.062 1.703 9.612 1.00 0.00 O ATOM 911 OE2 GLU A 63 -1.182 -0.221 10.207 1.00 0.00 O ATOM 0 H GLU A 63 -5.265 -0.239 6.140 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.114 -1.168 8.487 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -3.230 0.115 6.293 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -3.308 1.496 7.369 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.787 -1.068 7.947 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.071 0.400 7.314 1.00 0.00 H new