USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 358 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 39 ASN : amide:sc= -6.77! C(o=-12!,f=-13!) USER MOD Set 1.2: A 52 CYS SG : rot 180:sc= -5.46! USER MOD Single : A 28 GLN : amide:sc= -8.39! C(o=-8.4!,f=-9.5!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -178:sc= 0.542 (180deg=0.535) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -58:sc= 0.00135 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot -4:sc= 1.04 USER MOD Single : A 53 GLN : amide:sc= -0.0146 X(o=-0.015,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 73 TYR OH : rot 0:sc= -1.01 USER MOD ----------------------------------------------------------------- ATOM 239 N LEU A 18 -8.055 12.768 0.620 1.00 0.00 N ATOM 240 CA LEU A 18 -7.387 11.694 1.335 1.00 0.00 C ATOM 241 C LEU A 18 -7.328 12.039 2.824 1.00 0.00 C ATOM 242 O LEU A 18 -7.944 13.007 3.266 1.00 0.00 O ATOM 243 CB LEU A 18 -6.018 11.407 0.715 1.00 0.00 C ATOM 244 CG LEU A 18 -6.028 10.902 -0.729 1.00 0.00 C ATOM 245 CD1 LEU A 18 -5.875 12.060 -1.716 1.00 0.00 C ATOM 246 CD2 LEU A 18 -4.963 9.824 -0.940 1.00 0.00 C ATOM 0 HA LEU A 18 -7.952 10.766 1.244 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.424 12.320 0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.509 10.668 1.334 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.996 10.440 -0.923 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.885 11.673 -2.735 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.700 12.761 -1.585 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.931 12.573 -1.532 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.991 9.482 -1.975 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.978 10.237 -0.721 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.159 8.983 -0.275 1.00 0.00 H new ATOM 257 N CYS A 19 -6.581 11.227 3.558 1.00 0.00 N ATOM 258 CA CYS A 19 -6.433 11.434 4.988 1.00 0.00 C ATOM 259 C CYS A 19 -5.080 12.104 5.240 1.00 0.00 C ATOM 260 O CYS A 19 -4.547 12.038 6.346 1.00 0.00 O ATOM 261 CB CYS A 19 -6.575 10.124 5.767 1.00 0.00 C ATOM 262 SG CYS A 19 -8.085 10.002 6.794 1.00 0.00 S ATOM 0 H CYS A 19 -6.072 10.424 3.188 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.231 12.083 5.348 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.565 9.294 5.060 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.704 10.004 6.411 1.00 0.00 H new ATOM 266 N GLY A 20 -4.564 12.733 4.194 1.00 0.00 N ATOM 267 CA GLY A 20 -3.284 13.414 4.287 1.00 0.00 C ATOM 268 C GLY A 20 -2.155 12.537 3.742 1.00 0.00 C ATOM 269 O GLY A 20 -2.180 11.317 3.901 1.00 0.00 O ATOM 0 H GLY A 20 -5.009 12.785 3.278 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.324 14.349 3.729 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.080 13.672 5.326 1.00 0.00 H new ATOM 273 N ALA A 21 -1.192 13.192 3.111 1.00 0.00 N ATOM 274 CA ALA A 21 -0.057 12.487 2.541 1.00 0.00 C ATOM 275 C ALA A 21 0.687 11.744 3.653 1.00 0.00 C ATOM 276 O ALA A 21 1.542 10.904 3.379 1.00 0.00 O ATOM 277 CB ALA A 21 0.842 13.480 1.802 1.00 0.00 C ATOM 0 H ALA A 21 -1.174 14.204 2.982 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.391 11.746 1.815 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.694 12.951 1.374 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.275 13.960 1.004 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.199 14.237 2.500 1.00 0.00 H new ATOM 283 N GLU A 22 0.333 12.080 4.885 1.00 0.00 N ATOM 284 CA GLU A 22 0.956 11.455 6.039 1.00 0.00 C ATOM 285 C GLU A 22 1.136 9.955 5.798 1.00 0.00 C ATOM 286 O GLU A 22 2.262 9.464 5.735 1.00 0.00 O ATOM 287 CB GLU A 22 0.141 11.713 7.308 1.00 0.00 C ATOM 288 CG GLU A 22 1.057 11.938 8.512 1.00 0.00 C ATOM 289 CD GLU A 22 1.084 10.706 9.419 1.00 0.00 C ATOM 290 OE1 GLU A 22 -0.003 10.346 9.919 1.00 0.00 O ATOM 291 OE2 GLU A 22 2.191 10.152 9.591 1.00 0.00 O ATOM 0 H GLU A 22 -0.377 12.777 5.109 1.00 0.00 H new ATOM 0 HA GLU A 22 1.941 11.900 6.182 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.497 12.585 7.164 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.517 10.865 7.500 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.067 12.163 8.168 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.713 12.803 9.078 1.00 0.00 H new ATOM 296 N LEU A 23 0.009 9.269 5.670 1.00 0.00 N ATOM 297 CA LEU A 23 0.029 7.835 5.437 1.00 0.00 C ATOM 298 C LEU A 23 1.007 7.520 4.304 1.00 0.00 C ATOM 299 O LEU A 23 1.564 6.425 4.247 1.00 0.00 O ATOM 300 CB LEU A 23 -1.388 7.313 5.190 1.00 0.00 C ATOM 301 CG LEU A 23 -2.275 7.166 6.428 1.00 0.00 C ATOM 302 CD1 LEU A 23 -3.737 7.468 6.095 1.00 0.00 C ATOM 303 CD2 LEU A 23 -2.105 5.785 7.063 1.00 0.00 C ATOM 0 H LEU A 23 -0.923 9.680 5.723 1.00 0.00 H new ATOM 0 HA LEU A 23 0.388 7.310 6.322 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.884 7.985 4.490 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.316 6.341 4.702 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.955 7.901 7.166 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.345 7.356 6.993 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.822 8.489 5.724 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.087 6.774 5.331 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.746 5.707 7.941 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.382 5.016 6.342 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.065 5.646 7.360 1.00 0.00 H new ATOM 314 N VAL A 24 1.185 8.500 3.430 1.00 0.00 N ATOM 315 CA VAL A 24 2.087 8.340 2.301 1.00 0.00 C ATOM 316 C VAL A 24 3.531 8.323 2.806 1.00 0.00 C ATOM 317 O VAL A 24 4.322 7.471 2.405 1.00 0.00 O ATOM 318 CB VAL A 24 1.828 9.437 1.266 1.00 0.00 C ATOM 319 CG1 VAL A 24 3.014 10.401 1.181 1.00 0.00 C ATOM 320 CG2 VAL A 24 1.511 8.835 -0.104 1.00 0.00 C ATOM 0 H VAL A 24 0.721 9.407 3.480 1.00 0.00 H new ATOM 0 HA VAL A 24 1.907 7.389 1.799 1.00 0.00 H new ATOM 0 HB VAL A 24 0.957 10.005 1.591 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.805 11.171 0.438 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.174 10.868 2.153 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.910 9.851 0.891 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.331 9.636 -0.821 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.354 8.230 -0.440 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.622 8.209 -0.029 1.00 0.00 H new ATOM 330 N ASP A 25 3.831 9.274 3.679 1.00 0.00 N ATOM 331 CA ASP A 25 5.166 9.378 4.242 1.00 0.00 C ATOM 332 C ASP A 25 5.436 8.163 5.132 1.00 0.00 C ATOM 333 O ASP A 25 6.584 7.879 5.468 1.00 0.00 O ATOM 334 CB ASP A 25 5.303 10.635 5.104 1.00 0.00 C ATOM 335 CG ASP A 25 5.999 11.814 4.422 1.00 0.00 C ATOM 336 OD1 ASP A 25 5.406 12.342 3.457 1.00 0.00 O ATOM 337 OD2 ASP A 25 7.108 12.161 4.882 1.00 0.00 O ATOM 0 H ASP A 25 3.172 9.979 4.010 1.00 0.00 H new ATOM 0 HA ASP A 25 5.877 9.426 3.417 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.309 10.952 5.418 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.856 10.379 6.008 1.00 0.00 H new ATOM 341 N ALA A 26 4.358 7.479 5.488 1.00 0.00 N ATOM 342 CA ALA A 26 4.465 6.301 6.331 1.00 0.00 C ATOM 343 C ALA A 26 5.120 5.168 5.539 1.00 0.00 C ATOM 344 O ALA A 26 6.157 4.643 5.941 1.00 0.00 O ATOM 345 CB ALA A 26 3.078 5.920 6.854 1.00 0.00 C ATOM 0 H ALA A 26 3.407 7.718 5.208 1.00 0.00 H new ATOM 0 HA ALA A 26 5.096 6.505 7.196 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.158 5.036 7.487 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.669 6.746 7.435 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.418 5.706 6.013 1.00 0.00 H new ATOM 351 N LEU A 27 4.488 4.826 4.425 1.00 0.00 N ATOM 352 CA LEU A 27 4.997 3.765 3.572 1.00 0.00 C ATOM 353 C LEU A 27 6.461 4.050 3.230 1.00 0.00 C ATOM 354 O LEU A 27 7.287 3.139 3.213 1.00 0.00 O ATOM 355 CB LEU A 27 4.101 3.589 2.345 1.00 0.00 C ATOM 356 CG LEU A 27 2.597 3.520 2.617 1.00 0.00 C ATOM 357 CD1 LEU A 27 1.922 4.857 2.304 1.00 0.00 C ATOM 358 CD2 LEU A 27 1.954 2.361 1.853 1.00 0.00 C ATOM 0 H LEU A 27 3.629 5.265 4.094 1.00 0.00 H new ATOM 0 HA LEU A 27 4.972 2.809 4.095 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.289 4.417 1.661 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.399 2.676 1.830 1.00 0.00 H new ATOM 0 HG LEU A 27 2.450 3.326 3.679 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.854 4.781 2.506 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.355 5.638 2.929 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.076 5.105 1.254 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.885 2.335 2.064 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.109 2.500 0.783 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.409 1.422 2.167 1.00 0.00 H new ATOM 369 N GLN A 28 6.737 5.319 2.964 1.00 0.00 N ATOM 370 CA GLN A 28 8.087 5.735 2.623 1.00 0.00 C ATOM 371 C GLN A 28 8.912 5.954 3.893 1.00 0.00 C ATOM 372 O GLN A 28 10.135 6.064 3.831 1.00 0.00 O ATOM 373 CB GLN A 28 8.069 6.995 1.756 1.00 0.00 C ATOM 374 CG GLN A 28 8.941 6.818 0.512 1.00 0.00 C ATOM 375 CD GLN A 28 9.468 5.385 0.412 1.00 0.00 C ATOM 376 OE1 GLN A 28 8.751 4.455 0.080 1.00 0.00 O ATOM 377 NE2 GLN A 28 10.756 5.259 0.716 1.00 0.00 N ATOM 0 H GLN A 28 6.049 6.072 2.978 1.00 0.00 H new ATOM 0 HA GLN A 28 8.556 4.941 2.042 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.045 7.221 1.458 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.426 7.845 2.337 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.362 7.060 -0.380 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.778 7.516 0.548 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.299 6.079 0.986 1.00 0.00 H new ATOM 0 HE22 GLN A 28 11.201 4.342 0.679 1.00 0.00 H new ATOM 384 N PHE A 29 8.209 6.012 5.014 1.00 0.00 N ATOM 385 CA PHE A 29 8.861 6.217 6.297 1.00 0.00 C ATOM 386 C PHE A 29 9.713 5.004 6.678 1.00 0.00 C ATOM 387 O PHE A 29 10.776 5.153 7.278 1.00 0.00 O ATOM 388 CB PHE A 29 7.754 6.395 7.338 1.00 0.00 C ATOM 389 CG PHE A 29 7.924 5.521 8.582 1.00 0.00 C ATOM 390 CD1 PHE A 29 9.102 5.530 9.263 1.00 0.00 C ATOM 391 CD2 PHE A 29 6.899 4.736 9.008 1.00 0.00 C ATOM 392 CE1 PHE A 29 9.260 4.719 10.419 1.00 0.00 C ATOM 393 CE2 PHE A 29 7.057 3.925 10.163 1.00 0.00 C ATOM 394 CZ PHE A 29 8.234 3.934 10.844 1.00 0.00 C ATOM 0 H PHE A 29 7.194 5.921 5.061 1.00 0.00 H new ATOM 0 HA PHE A 29 9.516 7.087 6.247 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.721 7.441 7.643 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.794 6.167 6.875 1.00 0.00 H new ATOM 0 HD1 PHE A 29 9.917 6.153 8.925 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.964 4.729 8.468 1.00 0.00 H new ATOM 0 HE1 PHE A 29 10.195 4.726 10.960 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.243 3.301 10.500 1.00 0.00 H new ATOM 0 HZ PHE A 29 8.354 3.318 11.723 1.00 0.00 H new ATOM 403 N VAL A 30 9.214 3.832 6.313 1.00 0.00 N ATOM 404 CA VAL A 30 9.916 2.595 6.609 1.00 0.00 C ATOM 405 C VAL A 30 10.751 2.184 5.395 1.00 0.00 C ATOM 406 O VAL A 30 11.771 1.511 5.536 1.00 0.00 O ATOM 407 CB VAL A 30 8.920 1.518 7.042 1.00 0.00 C ATOM 408 CG1 VAL A 30 9.336 0.143 6.516 1.00 0.00 C ATOM 409 CG2 VAL A 30 8.761 1.498 8.564 1.00 0.00 C ATOM 0 H VAL A 30 8.332 3.713 5.815 1.00 0.00 H new ATOM 0 HA VAL A 30 10.603 2.737 7.443 1.00 0.00 H new ATOM 0 HB VAL A 30 7.951 1.764 6.607 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.611 -0.604 6.838 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.374 0.166 5.427 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.320 -0.114 6.908 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.047 0.723 8.845 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.725 1.289 9.028 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.397 2.467 8.905 1.00 0.00 H new ATOM 419 N CYS A 31 10.286 2.606 4.228 1.00 0.00 N ATOM 420 CA CYS A 31 10.977 2.290 2.989 1.00 0.00 C ATOM 421 C CYS A 31 11.955 3.426 2.681 1.00 0.00 C ATOM 422 O CYS A 31 12.969 3.214 2.017 1.00 0.00 O ATOM 423 CB CYS A 31 9.996 2.055 1.838 1.00 0.00 C ATOM 424 SG CYS A 31 10.055 0.377 1.111 1.00 0.00 S ATOM 0 H CYS A 31 9.440 3.164 4.114 1.00 0.00 H new ATOM 0 HA CYS A 31 11.529 1.357 3.106 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.984 2.245 2.197 1.00 0.00 H new ATOM 0 HB3 CYS A 31 10.198 2.783 1.053 1.00 0.00 H new ATOM 428 N GLY A 32 11.618 4.606 3.179 1.00 0.00 N ATOM 429 CA GLY A 32 12.454 5.775 2.966 1.00 0.00 C ATOM 430 C GLY A 32 11.664 7.064 3.201 1.00 0.00 C ATOM 431 O GLY A 32 10.854 7.462 2.365 1.00 0.00 O ATOM 0 H GLY A 32 10.777 4.778 3.730 1.00 0.00 H new ATOM 0 HA2 GLY A 32 13.311 5.741 3.639 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.847 5.765 1.949 1.00 0.00 H new ATOM 435 N ASP A 33 11.927 7.681 4.344 1.00 0.00 N ATOM 436 CA ASP A 33 11.251 8.917 4.700 1.00 0.00 C ATOM 437 C ASP A 33 11.086 9.782 3.448 1.00 0.00 C ATOM 438 O ASP A 33 10.192 10.624 3.384 1.00 0.00 O ATOM 439 CB ASP A 33 12.064 9.715 5.722 1.00 0.00 C ATOM 440 CG ASP A 33 11.635 11.174 5.893 1.00 0.00 C ATOM 441 OD1 ASP A 33 10.574 11.383 6.519 1.00 0.00 O ATOM 442 OD2 ASP A 33 12.377 12.046 5.393 1.00 0.00 O ATOM 0 H ASP A 33 12.599 7.348 5.035 1.00 0.00 H new ATOM 0 HA ASP A 33 10.283 8.660 5.130 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.994 9.216 6.689 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.113 9.693 5.427 1.00 0.00 H new ATOM 446 N ARG A 34 11.964 9.545 2.484 1.00 0.00 N ATOM 447 CA ARG A 34 11.927 10.292 1.238 1.00 0.00 C ATOM 448 C ARG A 34 10.485 10.665 0.886 1.00 0.00 C ATOM 449 O ARG A 34 10.242 11.701 0.269 1.00 0.00 O ATOM 450 CB ARG A 34 12.531 9.479 0.091 1.00 0.00 C ATOM 451 CG ARG A 34 14.044 9.327 0.265 1.00 0.00 C ATOM 452 CD ARG A 34 14.788 10.517 -0.345 1.00 0.00 C ATOM 453 NE ARG A 34 15.432 11.312 0.724 1.00 0.00 N ATOM 454 CZ ARG A 34 16.585 10.978 1.319 1.00 0.00 C ATOM 455 NH1 ARG A 34 17.227 9.860 0.953 1.00 0.00 N ATOM 456 NH2 ARG A 34 17.095 11.760 2.279 1.00 0.00 N ATOM 0 H ARG A 34 12.705 8.846 2.541 1.00 0.00 H new ATOM 0 HA ARG A 34 12.517 11.198 1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 34 12.065 8.494 0.053 1.00 0.00 H new ATOM 0 HB3 ARG A 34 12.318 9.969 -0.859 1.00 0.00 H new ATOM 0 HG2 ARG A 34 14.286 9.247 1.325 1.00 0.00 H new ATOM 0 HG3 ARG A 34 14.377 8.404 -0.209 1.00 0.00 H new ATOM 0 HD2 ARG A 34 15.540 10.164 -1.050 1.00 0.00 H new ATOM 0 HD3 ARG A 34 14.093 11.142 -0.906 1.00 0.00 H new ATOM 0 HE ARG A 34 14.969 12.169 1.027 1.00 0.00 H new ATOM 0 HH11 ARG A 34 16.838 9.264 0.222 1.00 0.00 H new ATOM 0 HH12 ARG A 34 18.105 9.605 1.405 1.00 0.00 H new ATOM 0 HH21 ARG A 34 16.606 12.610 2.558 1.00 0.00 H new ATOM 0 HH22 ARG A 34 17.973 11.505 2.732 1.00 0.00 H new ATOM 467 N GLY A 35 9.568 9.800 1.293 1.00 0.00 N ATOM 468 CA GLY A 35 8.157 10.026 1.027 1.00 0.00 C ATOM 469 C GLY A 35 7.674 9.165 -0.141 1.00 0.00 C ATOM 470 O GLY A 35 8.274 9.177 -1.215 1.00 0.00 O ATOM 0 H GLY A 35 9.774 8.942 1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.574 9.796 1.919 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.990 11.079 0.800 1.00 0.00 H new ATOM 474 N PHE A 36 6.594 8.438 0.107 1.00 0.00 N ATOM 475 CA PHE A 36 6.024 7.573 -0.911 1.00 0.00 C ATOM 476 C PHE A 36 4.601 8.009 -1.267 1.00 0.00 C ATOM 477 O PHE A 36 4.073 8.952 -0.682 1.00 0.00 O ATOM 478 CB PHE A 36 5.980 6.160 -0.325 1.00 0.00 C ATOM 479 CG PHE A 36 5.144 5.173 -1.141 1.00 0.00 C ATOM 480 CD1 PHE A 36 5.668 4.597 -2.256 1.00 0.00 C ATOM 481 CD2 PHE A 36 3.876 4.871 -0.751 1.00 0.00 C ATOM 482 CE1 PHE A 36 4.891 3.681 -3.014 1.00 0.00 C ATOM 483 CE2 PHE A 36 3.100 3.955 -1.509 1.00 0.00 C ATOM 484 CZ PHE A 36 3.623 3.379 -2.624 1.00 0.00 C ATOM 0 H PHE A 36 6.099 8.431 0.999 1.00 0.00 H new ATOM 0 HA PHE A 36 6.627 7.619 -1.818 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.998 5.779 -0.246 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.579 6.210 0.687 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.675 4.836 -2.565 1.00 0.00 H new ATOM 0 HD2 PHE A 36 3.460 5.328 0.135 1.00 0.00 H new ATOM 0 HE1 PHE A 36 5.307 3.224 -3.900 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.093 3.716 -1.200 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.032 2.682 -3.200 1.00 0.00 H new ATOM 493 N TYR A 37 4.022 7.300 -2.226 1.00 0.00 N ATOM 494 CA TYR A 37 2.671 7.602 -2.667 1.00 0.00 C ATOM 495 C TYR A 37 1.668 6.603 -2.086 1.00 0.00 C ATOM 496 O TYR A 37 1.763 6.232 -0.917 1.00 0.00 O ATOM 497 CB TYR A 37 2.684 7.466 -4.190 1.00 0.00 C ATOM 498 CG TYR A 37 1.669 8.361 -4.904 1.00 0.00 C ATOM 499 CD1 TYR A 37 0.521 8.760 -4.250 1.00 0.00 C ATOM 500 CD2 TYR A 37 1.901 8.768 -6.202 1.00 0.00 C ATOM 501 CE1 TYR A 37 -0.434 9.603 -4.921 1.00 0.00 C ATOM 502 CE2 TYR A 37 0.945 9.610 -6.874 1.00 0.00 C ATOM 503 CZ TYR A 37 -0.175 9.986 -6.200 1.00 0.00 C ATOM 504 OH TYR A 37 -1.078 10.781 -6.835 1.00 0.00 O ATOM 0 H TYR A 37 4.464 6.518 -2.709 1.00 0.00 H new ATOM 0 HA TYR A 37 2.374 8.598 -2.339 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.683 7.702 -4.557 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.485 6.427 -4.453 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.339 8.440 -3.235 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.799 8.455 -6.714 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -1.335 9.924 -4.420 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.114 9.935 -7.890 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.762 10.976 -7.742 1.00 0.00 H new ATOM 513 N PHE A 38 0.731 6.196 -2.929 1.00 0.00 N ATOM 514 CA PHE A 38 -0.288 5.247 -2.514 1.00 0.00 C ATOM 515 C PHE A 38 -0.688 4.331 -3.673 1.00 0.00 C ATOM 516 O PHE A 38 0.125 3.546 -4.158 1.00 0.00 O ATOM 517 CB PHE A 38 -1.507 6.062 -2.079 1.00 0.00 C ATOM 518 CG PHE A 38 -1.321 6.799 -0.751 1.00 0.00 C ATOM 519 CD1 PHE A 38 -0.571 6.241 0.237 1.00 0.00 C ATOM 520 CD2 PHE A 38 -1.905 8.012 -0.559 1.00 0.00 C ATOM 521 CE1 PHE A 38 -0.399 6.926 1.469 1.00 0.00 C ATOM 522 CE2 PHE A 38 -1.732 8.696 0.673 1.00 0.00 C ATOM 523 CZ PHE A 38 -0.983 8.139 1.661 1.00 0.00 C ATOM 0 H PHE A 38 0.656 6.506 -3.898 1.00 0.00 H new ATOM 0 HA PHE A 38 0.092 4.621 -1.706 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.741 6.789 -2.857 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.366 5.396 -1.996 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.107 5.278 0.085 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.500 8.455 -1.344 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.196 6.483 2.254 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.196 9.659 0.825 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.852 8.660 2.598 1.00 0.00 H new ATOM 532 N ASN A 39 -1.942 4.462 -4.082 1.00 0.00 N ATOM 533 CA ASN A 39 -2.460 3.656 -5.175 1.00 0.00 C ATOM 534 C ASN A 39 -2.065 4.296 -6.507 1.00 0.00 C ATOM 535 O ASN A 39 -2.853 5.025 -7.108 1.00 0.00 O ATOM 536 CB ASN A 39 -3.987 3.576 -5.123 1.00 0.00 C ATOM 537 CG ASN A 39 -4.562 3.186 -6.487 1.00 0.00 C ATOM 538 OD1 ASN A 39 -3.921 2.537 -7.297 1.00 0.00 O ATOM 539 ND2 ASN A 39 -5.802 3.618 -6.694 1.00 0.00 N ATOM 0 H ASN A 39 -2.614 5.114 -3.676 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.042 2.653 -5.083 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.291 2.845 -4.374 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.395 4.538 -4.814 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -6.274 3.411 -7.574 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.281 4.157 -5.973 1.00 0.00 H new ATOM 545 N LYS A 40 -0.844 4.000 -6.930 1.00 0.00 N ATOM 546 CA LYS A 40 -0.335 4.538 -8.180 1.00 0.00 C ATOM 547 C LYS A 40 -0.393 3.453 -9.258 1.00 0.00 C ATOM 548 O LYS A 40 0.424 2.533 -9.262 1.00 0.00 O ATOM 549 CB LYS A 40 1.061 5.131 -7.979 1.00 0.00 C ATOM 550 CG LYS A 40 1.294 5.499 -6.512 1.00 0.00 C ATOM 551 CD LYS A 40 2.090 4.408 -5.793 1.00 0.00 C ATOM 552 CE LYS A 40 3.570 4.464 -6.178 1.00 0.00 C ATOM 553 NZ LYS A 40 4.153 3.104 -6.192 1.00 0.00 N ATOM 0 H LYS A 40 -0.193 3.395 -6.429 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.960 5.363 -8.523 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.815 4.413 -8.302 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.177 6.017 -8.603 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.831 6.446 -6.452 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.336 5.644 -6.013 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.986 4.528 -4.715 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.682 3.429 -6.045 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.679 4.923 -7.161 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.112 5.091 -5.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 5.166 3.163 -6.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 4.035 2.666 -5.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.668 2.526 -6.908 1.00 0.00 H new ATOM 563 N PRO A 41 -1.392 3.600 -10.168 1.00 0.00 N ATOM 564 CA PRO A 41 -1.567 2.644 -11.249 1.00 0.00 C ATOM 565 C PRO A 41 -0.504 2.840 -12.331 1.00 0.00 C ATOM 566 O PRO A 41 -0.826 2.911 -13.517 1.00 0.00 O ATOM 567 CB PRO A 41 -2.981 2.878 -11.755 1.00 0.00 C ATOM 568 CG PRO A 41 -3.380 4.258 -11.258 1.00 0.00 C ATOM 569 CD PRO A 41 -2.378 4.677 -10.194 1.00 0.00 C ATOM 0 HA PRO A 41 -1.441 1.612 -10.923 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.019 2.829 -12.843 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.662 2.115 -11.377 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.385 4.973 -12.080 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.389 4.239 -10.846 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.915 5.632 -10.441 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.859 4.797 -9.223 1.00 0.00 H new ATOM 574 N THR A 42 0.741 2.920 -11.886 1.00 0.00 N ATOM 575 CA THR A 42 1.853 3.106 -12.802 1.00 0.00 C ATOM 576 C THR A 42 1.629 2.301 -14.084 1.00 0.00 C ATOM 577 O THR A 42 0.894 2.733 -14.971 1.00 0.00 O ATOM 578 CB THR A 42 3.140 2.729 -12.066 1.00 0.00 C ATOM 579 OG1 THR A 42 3.290 3.751 -11.083 1.00 0.00 O ATOM 580 CG2 THR A 42 4.383 2.875 -12.946 1.00 0.00 C ATOM 0 H THR A 42 1.004 2.859 -10.902 1.00 0.00 H new ATOM 0 HA THR A 42 1.934 4.146 -13.118 1.00 0.00 H new ATOM 0 HB THR A 42 3.066 1.701 -11.710 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.100 3.584 -10.558 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.268 2.595 -12.375 1.00 0.00 H new ATOM 0 HG22 THR A 42 4.292 2.224 -13.816 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.476 3.910 -13.275 1.00 0.00 H new ATOM 588 N GLY A 43 2.274 1.146 -14.139 1.00 0.00 N ATOM 589 CA GLY A 43 2.154 0.276 -15.297 1.00 0.00 C ATOM 590 C GLY A 43 0.733 0.311 -15.864 1.00 0.00 C ATOM 591 O GLY A 43 0.491 0.922 -16.904 1.00 0.00 O ATOM 0 H GLY A 43 2.882 0.792 -13.400 1.00 0.00 H new ATOM 0 HA2 GLY A 43 2.863 0.586 -16.064 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.413 -0.745 -15.018 1.00 0.00 H new ATOM 595 N TYR A 44 -0.168 -0.352 -15.155 1.00 0.00 N ATOM 596 CA TYR A 44 -1.559 -0.405 -15.575 1.00 0.00 C ATOM 597 C TYR A 44 -2.482 -0.654 -14.381 1.00 0.00 C ATOM 598 O TYR A 44 -2.173 -1.467 -13.511 1.00 0.00 O ATOM 599 CB TYR A 44 -1.663 -1.586 -16.541 1.00 0.00 C ATOM 600 CG TYR A 44 -2.753 -1.427 -17.603 1.00 0.00 C ATOM 601 CD1 TYR A 44 -2.820 -0.272 -18.355 1.00 0.00 C ATOM 602 CD2 TYR A 44 -3.669 -2.439 -17.808 1.00 0.00 C ATOM 603 CE1 TYR A 44 -3.846 -0.123 -19.355 1.00 0.00 C ATOM 604 CE2 TYR A 44 -4.695 -2.289 -18.808 1.00 0.00 C ATOM 605 CZ TYR A 44 -4.733 -1.139 -19.532 1.00 0.00 C ATOM 606 OH TYR A 44 -5.701 -0.997 -20.476 1.00 0.00 O ATOM 0 H TYR A 44 0.037 -0.857 -14.293 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.858 0.537 -16.034 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.702 -1.721 -17.038 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.857 -2.494 -15.969 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.104 0.520 -18.194 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.617 -3.343 -17.219 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.910 0.775 -19.951 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -5.418 -3.073 -18.979 1.00 0.00 H new ATOM 0 HH TYR A 44 -6.262 -1.801 -20.493 1.00 0.00 H new ATOM 615 N GLY A 45 -3.598 0.061 -14.377 1.00 0.00 N ATOM 616 CA GLY A 45 -4.568 -0.073 -13.304 1.00 0.00 C ATOM 617 C GLY A 45 -4.620 -1.512 -12.787 1.00 0.00 C ATOM 618 O GLY A 45 -4.148 -1.797 -11.687 1.00 0.00 O ATOM 0 H GLY A 45 -3.852 0.735 -15.100 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.308 0.601 -12.488 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.554 0.225 -13.661 1.00 0.00 H new ATOM 622 N SER A 46 -5.196 -2.380 -13.604 1.00 0.00 N ATOM 623 CA SER A 46 -5.315 -3.783 -13.243 1.00 0.00 C ATOM 624 C SER A 46 -4.046 -4.536 -13.645 1.00 0.00 C ATOM 625 O SER A 46 -4.097 -5.455 -14.461 1.00 0.00 O ATOM 626 CB SER A 46 -6.541 -4.419 -13.901 1.00 0.00 C ATOM 627 OG SER A 46 -6.850 -5.691 -13.337 1.00 0.00 O ATOM 0 H SER A 46 -5.586 -2.140 -14.515 1.00 0.00 H new ATOM 0 HA SER A 46 -5.442 -3.849 -12.162 1.00 0.00 H new ATOM 0 HB2 SER A 46 -7.398 -3.755 -13.789 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.362 -4.530 -14.970 1.00 0.00 H new ATOM 0 HG SER A 46 -6.080 -6.289 -13.438 1.00 0.00 H new ATOM 632 N SER A 47 -2.936 -4.119 -13.054 1.00 0.00 N ATOM 633 CA SER A 47 -1.655 -4.742 -13.340 1.00 0.00 C ATOM 634 C SER A 47 -0.597 -4.241 -12.355 1.00 0.00 C ATOM 635 O SER A 47 0.366 -3.587 -12.753 1.00 0.00 O ATOM 636 CB SER A 47 -1.216 -4.463 -14.779 1.00 0.00 C ATOM 637 OG SER A 47 -0.396 -5.507 -15.299 1.00 0.00 O ATOM 0 H SER A 47 -2.897 -3.356 -12.378 1.00 0.00 H new ATOM 0 HA SER A 47 -1.766 -5.820 -13.225 1.00 0.00 H new ATOM 0 HB2 SER A 47 -2.097 -4.345 -15.410 1.00 0.00 H new ATOM 0 HB3 SER A 47 -0.669 -3.521 -14.815 1.00 0.00 H new ATOM 0 HG SER A 47 -0.138 -5.292 -16.220 1.00 0.00 H new ATOM 642 N SER A 48 -0.811 -4.567 -11.089 1.00 0.00 N ATOM 643 CA SER A 48 0.112 -4.158 -10.045 1.00 0.00 C ATOM 644 C SER A 48 -0.110 -5.004 -8.789 1.00 0.00 C ATOM 645 O SER A 48 -1.208 -5.510 -8.564 1.00 0.00 O ATOM 646 CB SER A 48 -0.049 -2.671 -9.718 1.00 0.00 C ATOM 647 OG SER A 48 0.372 -1.840 -10.796 1.00 0.00 O ATOM 0 H SER A 48 -1.611 -5.110 -10.763 1.00 0.00 H new ATOM 0 HA SER A 48 1.128 -4.315 -10.407 1.00 0.00 H new ATOM 0 HB2 SER A 48 -1.093 -2.462 -9.485 1.00 0.00 H new ATOM 0 HB3 SER A 48 0.531 -2.431 -8.827 1.00 0.00 H new ATOM 0 HG SER A 48 0.738 -2.397 -11.514 1.00 0.00 H new ATOM 652 N ARG A 49 0.951 -5.131 -8.005 1.00 0.00 N ATOM 653 CA ARG A 49 0.886 -5.907 -6.778 1.00 0.00 C ATOM 654 C ARG A 49 -0.463 -5.696 -6.088 1.00 0.00 C ATOM 655 O ARG A 49 -0.765 -4.594 -5.631 1.00 0.00 O ATOM 656 CB ARG A 49 2.010 -5.514 -5.818 1.00 0.00 C ATOM 657 CG ARG A 49 3.331 -6.171 -6.222 1.00 0.00 C ATOM 658 CD ARG A 49 4.525 -5.333 -5.758 1.00 0.00 C ATOM 659 NE ARG A 49 4.684 -4.151 -6.635 1.00 0.00 N ATOM 660 CZ ARG A 49 5.692 -3.274 -6.537 1.00 0.00 C ATOM 661 NH1 ARG A 49 6.636 -3.440 -5.600 1.00 0.00 N ATOM 662 NH2 ARG A 49 5.756 -2.231 -7.375 1.00 0.00 N ATOM 0 H ARG A 49 1.860 -4.710 -8.196 1.00 0.00 H new ATOM 0 HA ARG A 49 1.002 -6.958 -7.043 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.126 -4.430 -5.812 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.747 -5.812 -4.803 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.392 -7.169 -5.788 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.365 -6.291 -7.305 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.377 -5.014 -4.726 1.00 0.00 H new ATOM 0 HD3 ARG A 49 5.433 -5.936 -5.778 1.00 0.00 H new ATOM 0 HE ARG A 49 3.983 -3.995 -7.359 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.587 -4.234 -4.962 1.00 0.00 H new ATOM 0 HH12 ARG A 49 7.403 -2.772 -5.525 1.00 0.00 H new ATOM 0 HH21 ARG A 49 5.037 -2.105 -8.088 1.00 0.00 H new ATOM 0 HH22 ARG A 49 6.523 -1.563 -7.300 1.00 0.00 H new ATOM 673 N ARG A 50 -1.238 -6.769 -6.033 1.00 0.00 N ATOM 674 CA ARG A 50 -2.547 -6.716 -5.405 1.00 0.00 C ATOM 675 C ARG A 50 -2.530 -5.745 -4.223 1.00 0.00 C ATOM 676 O ARG A 50 -2.148 -6.117 -3.115 1.00 0.00 O ATOM 677 CB ARG A 50 -2.980 -8.099 -4.915 1.00 0.00 C ATOM 678 CG ARG A 50 -3.088 -9.085 -6.079 1.00 0.00 C ATOM 679 CD ARG A 50 -4.346 -9.947 -5.953 1.00 0.00 C ATOM 680 NE ARG A 50 -4.011 -11.369 -6.188 1.00 0.00 N ATOM 681 CZ ARG A 50 -3.112 -12.057 -5.471 1.00 0.00 C ATOM 682 NH1 ARG A 50 -2.453 -11.458 -4.470 1.00 0.00 N ATOM 683 NH2 ARG A 50 -2.872 -13.344 -5.756 1.00 0.00 N ATOM 0 H ARG A 50 -0.984 -7.681 -6.413 1.00 0.00 H new ATOM 0 HA ARG A 50 -3.260 -6.370 -6.153 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -2.262 -8.471 -4.184 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -3.942 -8.024 -4.407 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -3.110 -8.539 -7.022 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -2.206 -9.724 -6.102 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -4.781 -9.827 -4.961 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.096 -9.618 -6.672 1.00 0.00 H new ATOM 0 HE ARG A 50 -4.494 -11.856 -6.943 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -2.636 -10.478 -4.254 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -1.769 -11.982 -3.924 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -3.373 -13.800 -6.518 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -2.188 -13.868 -5.211 1.00 0.00 H new ATOM 694 N ALA A 51 -2.949 -4.518 -4.499 1.00 0.00 N ATOM 695 CA ALA A 51 -2.986 -3.491 -3.472 1.00 0.00 C ATOM 696 C ALA A 51 -3.936 -2.374 -3.908 1.00 0.00 C ATOM 697 O ALA A 51 -4.968 -2.637 -4.524 1.00 0.00 O ATOM 698 CB ALA A 51 -1.568 -2.981 -3.208 1.00 0.00 C ATOM 0 H ALA A 51 -3.266 -4.212 -5.419 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.365 -3.899 -2.535 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.596 -2.211 -2.438 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.941 -3.807 -2.873 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.155 -2.562 -4.126 1.00 0.00 H new ATOM 704 N CYS A 52 -3.554 -1.151 -3.571 1.00 0.00 N ATOM 705 CA CYS A 52 -4.359 0.007 -3.920 1.00 0.00 C ATOM 706 C CYS A 52 -5.666 -0.059 -3.127 1.00 0.00 C ATOM 707 O CYS A 52 -5.862 0.706 -2.183 1.00 0.00 O ATOM 708 CB CYS A 52 -4.611 0.087 -5.428 1.00 0.00 C ATOM 709 SG CYS A 52 -6.238 0.861 -5.750 1.00 0.00 S ATOM 0 H CYS A 52 -2.698 -0.937 -3.060 1.00 0.00 H new ATOM 0 HA CYS A 52 -3.822 0.918 -3.658 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.822 0.667 -5.907 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.581 -0.912 -5.864 1.00 0.00 H new ATOM 0 HG CYS A 52 -6.441 0.926 -7.032 1.00 0.00 H new ATOM 714 N GLN A 53 -6.525 -0.979 -3.538 1.00 0.00 N ATOM 715 CA GLN A 53 -7.807 -1.155 -2.877 1.00 0.00 C ATOM 716 C GLN A 53 -7.659 -0.948 -1.368 1.00 0.00 C ATOM 717 O GLN A 53 -8.606 -0.540 -0.698 1.00 0.00 O ATOM 718 CB GLN A 53 -8.400 -2.531 -3.186 1.00 0.00 C ATOM 719 CG GLN A 53 -9.058 -3.136 -1.944 1.00 0.00 C ATOM 720 CD GLN A 53 -10.041 -4.243 -2.329 1.00 0.00 C ATOM 721 OE1 GLN A 53 -9.724 -5.161 -3.068 1.00 0.00 O ATOM 722 NE2 GLN A 53 -11.249 -4.106 -1.789 1.00 0.00 N ATOM 0 H GLN A 53 -6.359 -1.611 -4.321 1.00 0.00 H new ATOM 0 HA GLN A 53 -8.497 -0.404 -3.261 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -9.136 -2.443 -3.985 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.616 -3.196 -3.547 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -8.292 -3.539 -1.282 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -9.581 -2.357 -1.389 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -11.448 -3.313 -1.179 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -11.976 -4.794 -1.985 1.00 0.00 H new ATOM 729 N THR A 54 -6.463 -1.239 -0.878 1.00 0.00 N ATOM 730 CA THR A 54 -6.179 -1.090 0.540 1.00 0.00 C ATOM 731 C THR A 54 -5.860 0.370 0.869 1.00 0.00 C ATOM 732 O THR A 54 -5.043 0.648 1.745 1.00 0.00 O ATOM 733 CB THR A 54 -5.047 -2.055 0.899 1.00 0.00 C ATOM 734 OG1 THR A 54 -5.709 -3.294 1.136 1.00 0.00 O ATOM 735 CG2 THR A 54 -4.394 -1.718 2.241 1.00 0.00 C ATOM 0 H THR A 54 -5.680 -1.577 -1.437 1.00 0.00 H new ATOM 0 HA THR A 54 -7.048 -1.345 1.147 1.00 0.00 H new ATOM 0 HB THR A 54 -4.292 -2.037 0.113 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.048 -3.978 1.374 1.00 0.00 H new ATOM 0 HG21 THR A 54 -3.598 -2.433 2.448 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.977 -0.712 2.200 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.142 -1.769 3.032 1.00 0.00 H new ATOM 743 N GLY A 55 -6.523 1.263 0.149 1.00 0.00 N ATOM 744 CA GLY A 55 -6.321 2.688 0.354 1.00 0.00 C ATOM 745 C GLY A 55 -5.551 2.951 1.650 1.00 0.00 C ATOM 746 O GLY A 55 -6.152 3.114 2.711 1.00 0.00 O ATOM 0 H GLY A 55 -7.200 1.028 -0.577 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.773 3.107 -0.490 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -7.286 3.194 0.391 1.00 0.00 H new ATOM 750 N ILE A 56 -4.233 2.986 1.521 1.00 0.00 N ATOM 751 CA ILE A 56 -3.374 3.228 2.668 1.00 0.00 C ATOM 752 C ILE A 56 -3.750 4.565 3.308 1.00 0.00 C ATOM 753 O ILE A 56 -3.236 4.917 4.369 1.00 0.00 O ATOM 754 CB ILE A 56 -1.902 3.131 2.266 1.00 0.00 C ATOM 755 CG1 ILE A 56 -1.162 2.109 3.132 1.00 0.00 C ATOM 756 CG2 ILE A 56 -1.232 4.506 2.303 1.00 0.00 C ATOM 757 CD1 ILE A 56 -1.925 0.784 3.189 1.00 0.00 C ATOM 0 H ILE A 56 -3.739 2.851 0.639 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.524 2.458 3.425 1.00 0.00 H new ATOM 0 HB ILE A 56 -1.852 2.776 1.237 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -0.163 1.941 2.729 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -1.036 2.504 4.140 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.186 4.409 2.013 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -1.740 5.177 1.610 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -1.292 4.913 3.312 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -1.378 0.075 3.811 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -2.914 0.952 3.615 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -2.027 0.380 2.182 1.00 0.00 H new ATOM 768 N VAL A 57 -4.645 5.276 2.637 1.00 0.00 N ATOM 769 CA VAL A 57 -5.096 6.567 3.127 1.00 0.00 C ATOM 770 C VAL A 57 -6.560 6.461 3.559 1.00 0.00 C ATOM 771 O VAL A 57 -6.921 6.892 4.653 1.00 0.00 O ATOM 772 CB VAL A 57 -4.862 7.641 2.063 1.00 0.00 C ATOM 773 CG1 VAL A 57 -3.946 8.747 2.592 1.00 0.00 C ATOM 774 CG2 VAL A 57 -4.298 7.028 0.780 1.00 0.00 C ATOM 0 H VAL A 57 -5.070 4.982 1.758 1.00 0.00 H new ATOM 0 HA VAL A 57 -4.520 6.866 4.003 1.00 0.00 H new ATOM 0 HB VAL A 57 -5.826 8.091 1.823 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.796 9.497 1.816 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.405 9.213 3.464 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -2.984 8.319 2.874 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.141 7.813 0.040 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -3.348 6.539 0.997 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -5.002 6.295 0.387 1.00 0.00 H new ATOM 784 N ASP A 58 -7.364 5.886 2.676 1.00 0.00 N ATOM 785 CA ASP A 58 -8.780 5.718 2.952 1.00 0.00 C ATOM 786 C ASP A 58 -9.003 4.380 3.660 1.00 0.00 C ATOM 787 O ASP A 58 -9.957 4.228 4.420 1.00 0.00 O ATOM 788 CB ASP A 58 -9.596 5.709 1.657 1.00 0.00 C ATOM 789 CG ASP A 58 -11.106 5.868 1.844 1.00 0.00 C ATOM 790 OD1 ASP A 58 -11.648 5.159 2.720 1.00 0.00 O ATOM 791 OD2 ASP A 58 -11.685 6.694 1.106 1.00 0.00 O ATOM 0 H ASP A 58 -7.061 5.531 1.769 1.00 0.00 H new ATOM 0 HA ASP A 58 -9.103 6.551 3.577 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -9.238 6.513 1.014 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.407 4.773 1.132 1.00 0.00 H new ATOM 795 N GLU A 59 -8.105 3.445 3.385 1.00 0.00 N ATOM 796 CA GLU A 59 -8.191 2.125 3.987 1.00 0.00 C ATOM 797 C GLU A 59 -7.443 2.100 5.321 1.00 0.00 C ATOM 798 O GLU A 59 -7.731 1.270 6.182 1.00 0.00 O ATOM 799 CB GLU A 59 -7.653 1.054 3.037 1.00 0.00 C ATOM 800 CG GLU A 59 -8.475 -0.233 3.140 1.00 0.00 C ATOM 801 CD GLU A 59 -9.186 -0.537 1.820 1.00 0.00 C ATOM 802 OE1 GLU A 59 -9.687 0.431 1.209 1.00 0.00 O ATOM 803 OE2 GLU A 59 -9.212 -1.731 1.451 1.00 0.00 O ATOM 0 H GLU A 59 -7.315 3.575 2.754 1.00 0.00 H new ATOM 0 HA GLU A 59 -9.241 1.901 4.177 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -7.679 1.425 2.013 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -6.610 0.844 3.274 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -7.823 -1.065 3.406 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -9.210 -0.136 3.939 1.00 0.00 H new ATOM 808 N CYS A 60 -6.498 3.020 5.451 1.00 0.00 N ATOM 809 CA CYS A 60 -5.707 3.114 6.666 1.00 0.00 C ATOM 810 C CYS A 60 -6.516 3.891 7.707 1.00 0.00 C ATOM 811 O CYS A 60 -6.543 3.521 8.880 1.00 0.00 O ATOM 812 CB CYS A 60 -4.344 3.758 6.405 1.00 0.00 C ATOM 813 SG CYS A 60 -3.034 2.595 5.876 1.00 0.00 S ATOM 0 H CYS A 60 -6.263 3.707 4.735 1.00 0.00 H new ATOM 0 HA CYS A 60 -5.496 2.114 7.044 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -4.461 4.524 5.639 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -4.017 4.263 7.314 1.00 0.00 H new ATOM 817 N CYS A 61 -7.155 4.953 7.241 1.00 0.00 N ATOM 818 CA CYS A 61 -7.962 5.785 8.117 1.00 0.00 C ATOM 819 C CYS A 61 -9.228 5.008 8.485 1.00 0.00 C ATOM 820 O CYS A 61 -9.760 5.167 9.583 1.00 0.00 O ATOM 821 CB CYS A 61 -8.288 7.135 7.473 1.00 0.00 C ATOM 822 SG CYS A 61 -7.332 8.549 8.130 1.00 0.00 S ATOM 0 H CYS A 61 -7.130 5.257 6.268 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.401 6.015 9.023 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -8.111 7.062 6.400 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.350 7.339 7.608 1.00 0.00 H new ATOM 826 N PHE A 62 -9.673 4.185 7.548 1.00 0.00 N ATOM 827 CA PHE A 62 -10.865 3.383 7.760 1.00 0.00 C ATOM 828 C PHE A 62 -10.512 2.028 8.377 1.00 0.00 C ATOM 829 O PHE A 62 -11.140 1.600 9.344 1.00 0.00 O ATOM 830 CB PHE A 62 -11.502 3.155 6.388 1.00 0.00 C ATOM 831 CG PHE A 62 -12.826 2.391 6.435 1.00 0.00 C ATOM 832 CD1 PHE A 62 -12.844 1.083 6.809 1.00 0.00 C ATOM 833 CD2 PHE A 62 -13.986 3.019 6.104 1.00 0.00 C ATOM 834 CE1 PHE A 62 -14.073 0.374 6.853 1.00 0.00 C ATOM 835 CE2 PHE A 62 -15.216 2.309 6.148 1.00 0.00 C ATOM 836 CZ PHE A 62 -15.233 1.002 6.522 1.00 0.00 C ATOM 0 H PHE A 62 -9.229 4.056 6.639 1.00 0.00 H new ATOM 0 HA PHE A 62 -11.542 3.897 8.442 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -11.669 4.121 5.911 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -10.800 2.607 5.760 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -11.923 0.584 7.072 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -13.972 4.057 5.808 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -14.087 -0.664 7.149 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -16.137 2.807 5.884 1.00 0.00 H new ATOM 0 HZ PHE A 62 -16.168 0.462 6.556 1.00 0.00 H new ATOM 845 N ARG A 63 -9.509 1.391 7.791 1.00 0.00 N ATOM 846 CA ARG A 63 -9.065 0.093 8.271 1.00 0.00 C ATOM 847 C ARG A 63 -7.774 0.239 9.080 1.00 0.00 C ATOM 848 O ARG A 63 -6.680 0.217 8.518 1.00 0.00 O ATOM 849 CB ARG A 63 -8.824 -0.871 7.108 1.00 0.00 C ATOM 850 CG ARG A 63 -9.322 -2.277 7.449 1.00 0.00 C ATOM 851 CD ARG A 63 -9.483 -3.123 6.184 1.00 0.00 C ATOM 852 NE ARG A 63 -10.342 -4.294 6.465 1.00 0.00 N ATOM 853 CZ ARG A 63 -10.803 -5.131 5.525 1.00 0.00 C ATOM 854 NH1 ARG A 63 -10.489 -4.931 4.238 1.00 0.00 N ATOM 855 NH2 ARG A 63 -11.577 -6.168 5.872 1.00 0.00 N ATOM 0 H ARG A 63 -8.991 1.749 6.989 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.852 -0.312 8.907 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -9.335 -0.506 6.217 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -7.760 -0.905 6.874 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.620 -2.761 8.128 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -10.276 -2.212 7.971 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -9.922 -2.522 5.388 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -8.506 -3.454 5.831 1.00 0.00 H new ATOM 0 HE ARG A 63 -10.600 -4.476 7.435 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -9.899 -4.142 3.974 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -10.840 -5.568 3.523 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -11.816 -6.321 6.852 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -11.928 -6.805 5.156 1.00 0.00 H new ATOM 866 N SER A 64 -7.945 0.386 10.386 1.00 0.00 N ATOM 867 CA SER A 64 -6.808 0.535 11.277 1.00 0.00 C ATOM 868 C SER A 64 -5.574 -0.133 10.667 1.00 0.00 C ATOM 869 O SER A 64 -5.399 -1.345 10.783 1.00 0.00 O ATOM 870 CB SER A 64 -7.106 -0.058 12.655 1.00 0.00 C ATOM 871 OG SER A 64 -7.931 0.801 13.439 1.00 0.00 O ATOM 0 H SER A 64 -8.854 0.405 10.848 1.00 0.00 H new ATOM 0 HA SER A 64 -6.611 1.599 11.405 1.00 0.00 H new ATOM 0 HB2 SER A 64 -7.598 -1.023 12.536 1.00 0.00 H new ATOM 0 HB3 SER A 64 -6.169 -0.241 13.181 1.00 0.00 H new ATOM 0 HG SER A 64 -8.100 0.386 14.311 1.00 0.00 H new ATOM 876 N CYS A 65 -4.749 0.687 10.031 1.00 0.00 N ATOM 877 CA CYS A 65 -3.537 0.190 9.404 1.00 0.00 C ATOM 878 C CYS A 65 -2.352 0.994 9.944 1.00 0.00 C ATOM 879 O CYS A 65 -2.069 2.089 9.461 1.00 0.00 O ATOM 880 CB CYS A 65 -3.623 0.255 7.877 1.00 0.00 C ATOM 881 SG CYS A 65 -2.431 1.399 7.090 1.00 0.00 S ATOM 0 H CYS A 65 -4.897 1.692 9.937 1.00 0.00 H new ATOM 0 HA CYS A 65 -3.402 -0.863 9.650 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -3.464 -0.746 7.475 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -4.633 0.555 7.596 1.00 0.00 H new ATOM 885 N ASP A 66 -1.692 0.419 10.938 1.00 0.00 N ATOM 886 CA ASP A 66 -0.545 1.068 11.549 1.00 0.00 C ATOM 887 C ASP A 66 0.539 1.280 10.490 1.00 0.00 C ATOM 888 O ASP A 66 0.242 1.671 9.362 1.00 0.00 O ATOM 889 CB ASP A 66 0.047 0.205 12.665 1.00 0.00 C ATOM 890 CG ASP A 66 -0.979 -0.420 13.612 1.00 0.00 C ATOM 891 OD1 ASP A 66 -2.152 0.006 13.539 1.00 0.00 O ATOM 892 OD2 ASP A 66 -0.567 -1.309 14.388 1.00 0.00 O ATOM 0 H ASP A 66 -1.930 -0.490 11.336 1.00 0.00 H new ATOM 0 HA ASP A 66 -0.878 2.018 11.966 1.00 0.00 H new ATOM 0 HB2 ASP A 66 0.636 -0.593 12.213 1.00 0.00 H new ATOM 0 HB3 ASP A 66 0.735 0.816 13.250 1.00 0.00 H new ATOM 896 N LEU A 67 1.773 1.013 10.891 1.00 0.00 N ATOM 897 CA LEU A 67 2.903 1.170 9.991 1.00 0.00 C ATOM 898 C LEU A 67 3.234 -0.182 9.355 1.00 0.00 C ATOM 899 O LEU A 67 3.998 -0.249 8.393 1.00 0.00 O ATOM 900 CB LEU A 67 4.084 1.812 10.720 1.00 0.00 C ATOM 901 CG LEU A 67 5.267 0.889 11.025 1.00 0.00 C ATOM 902 CD1 LEU A 67 6.369 1.046 9.975 1.00 0.00 C ATOM 903 CD2 LEU A 67 5.790 1.118 12.444 1.00 0.00 C ATOM 0 H LEU A 67 2.015 0.689 11.827 1.00 0.00 H new ATOM 0 HA LEU A 67 2.651 1.852 9.179 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.446 2.647 10.120 1.00 0.00 H new ATOM 0 HB3 LEU A 67 3.722 2.229 11.660 1.00 0.00 H new ATOM 0 HG LEU A 67 4.918 -0.142 10.974 1.00 0.00 H new ATOM 0 HD11 LEU A 67 7.198 0.380 10.215 1.00 0.00 H new ATOM 0 HD12 LEU A 67 5.973 0.793 8.991 1.00 0.00 H new ATOM 0 HD13 LEU A 67 6.722 2.077 9.970 1.00 0.00 H new ATOM 0 HD21 LEU A 67 6.630 0.450 12.634 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.118 2.152 12.548 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.995 0.915 13.162 1.00 0.00 H new ATOM 914 N ARG A 68 2.643 -1.226 9.918 1.00 0.00 N ATOM 915 CA ARG A 68 2.866 -2.572 9.418 1.00 0.00 C ATOM 916 C ARG A 68 2.430 -2.673 7.954 1.00 0.00 C ATOM 917 O ARG A 68 3.109 -3.301 7.143 1.00 0.00 O ATOM 918 CB ARG A 68 2.094 -3.601 10.245 1.00 0.00 C ATOM 919 CG ARG A 68 2.476 -3.514 11.724 1.00 0.00 C ATOM 920 CD ARG A 68 1.949 -4.723 12.499 1.00 0.00 C ATOM 921 NE ARG A 68 3.028 -5.303 13.329 1.00 0.00 N ATOM 922 CZ ARG A 68 4.101 -5.933 12.833 1.00 0.00 C ATOM 923 NH1 ARG A 68 4.245 -6.069 11.508 1.00 0.00 N ATOM 924 NH2 ARG A 68 5.031 -6.427 13.662 1.00 0.00 N ATOM 0 H ARG A 68 2.010 -1.167 10.716 1.00 0.00 H new ATOM 0 HA ARG A 68 3.932 -2.784 9.499 1.00 0.00 H new ATOM 0 HB2 ARG A 68 1.023 -3.434 10.132 1.00 0.00 H new ATOM 0 HB3 ARG A 68 2.301 -4.603 9.871 1.00 0.00 H new ATOM 0 HG2 ARG A 68 3.560 -3.460 11.821 1.00 0.00 H new ATOM 0 HG3 ARG A 68 2.072 -2.598 12.154 1.00 0.00 H new ATOM 0 HD2 ARG A 68 1.114 -4.423 13.132 1.00 0.00 H new ATOM 0 HD3 ARG A 68 1.570 -5.473 11.805 1.00 0.00 H new ATOM 0 HE ARG A 68 2.950 -5.218 14.342 1.00 0.00 H new ATOM 0 HH11 ARG A 68 3.538 -5.693 10.877 1.00 0.00 H new ATOM 0 HH12 ARG A 68 5.062 -6.549 11.130 1.00 0.00 H new ATOM 0 HH21 ARG A 68 4.922 -6.323 14.671 1.00 0.00 H new ATOM 0 HH22 ARG A 68 5.848 -6.907 13.284 1.00 0.00 H new ATOM 935 N ARG A 69 1.300 -2.046 7.662 1.00 0.00 N ATOM 936 CA ARG A 69 0.766 -2.057 6.311 1.00 0.00 C ATOM 937 C ARG A 69 1.657 -1.231 5.381 1.00 0.00 C ATOM 938 O ARG A 69 2.137 -1.735 4.366 1.00 0.00 O ATOM 939 CB ARG A 69 -0.656 -1.495 6.276 1.00 0.00 C ATOM 940 CG ARG A 69 -1.650 -2.547 5.778 1.00 0.00 C ATOM 941 CD ARG A 69 -1.710 -3.740 6.734 1.00 0.00 C ATOM 942 NE ARG A 69 -3.115 -4.161 6.929 1.00 0.00 N ATOM 943 CZ ARG A 69 -3.485 -5.234 7.642 1.00 0.00 C ATOM 944 NH1 ARG A 69 -2.557 -6.000 8.231 1.00 0.00 N ATOM 945 NH2 ARG A 69 -4.784 -5.540 7.766 1.00 0.00 N ATOM 0 H ARG A 69 0.740 -1.527 8.338 1.00 0.00 H new ATOM 0 HA ARG A 69 0.743 -3.093 5.972 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -0.943 -1.161 7.273 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -0.690 -0.621 5.625 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -2.640 -2.101 5.684 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.358 -2.887 4.784 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -1.126 -4.568 6.333 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -1.266 -3.471 7.692 1.00 0.00 H new ATOM 0 HE ARG A 69 -3.847 -3.600 6.494 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -1.568 -5.767 8.137 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -2.839 -6.816 8.774 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -5.490 -4.956 7.318 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -5.066 -6.356 8.308 1.00 0.00 H new ATOM 956 N LEU A 70 1.850 0.024 5.759 1.00 0.00 N ATOM 957 CA LEU A 70 2.675 0.925 4.972 1.00 0.00 C ATOM 958 C LEU A 70 3.973 0.214 4.584 1.00 0.00 C ATOM 959 O LEU A 70 4.511 0.442 3.502 1.00 0.00 O ATOM 960 CB LEU A 70 2.894 2.241 5.719 1.00 0.00 C ATOM 961 CG LEU A 70 3.703 2.151 7.014 1.00 0.00 C ATOM 962 CD1 LEU A 70 5.156 1.767 6.727 1.00 0.00 C ATOM 963 CD2 LEU A 70 3.601 3.449 7.817 1.00 0.00 C ATOM 0 H LEU A 70 1.449 0.438 6.600 1.00 0.00 H new ATOM 0 HA LEU A 70 2.169 1.193 4.045 1.00 0.00 H new ATOM 0 HB2 LEU A 70 3.397 2.937 5.048 1.00 0.00 H new ATOM 0 HB3 LEU A 70 1.919 2.670 5.952 1.00 0.00 H new ATOM 0 HG LEU A 70 3.276 1.359 7.629 1.00 0.00 H new ATOM 0 HD11 LEU A 70 5.709 1.710 7.664 1.00 0.00 H new ATOM 0 HD12 LEU A 70 5.185 0.798 6.229 1.00 0.00 H new ATOM 0 HD13 LEU A 70 5.611 2.519 6.083 1.00 0.00 H new ATOM 0 HD21 LEU A 70 4.185 3.357 8.733 1.00 0.00 H new ATOM 0 HD22 LEU A 70 3.987 4.276 7.222 1.00 0.00 H new ATOM 0 HD23 LEU A 70 2.558 3.639 8.070 1.00 0.00 H new ATOM 974 N GLU A 71 4.439 -0.634 5.490 1.00 0.00 N ATOM 975 CA GLU A 71 5.664 -1.380 5.257 1.00 0.00 C ATOM 976 C GLU A 71 5.418 -2.501 4.245 1.00 0.00 C ATOM 977 O GLU A 71 6.307 -2.847 3.469 1.00 0.00 O ATOM 978 CB GLU A 71 6.225 -1.936 6.567 1.00 0.00 C ATOM 979 CG GLU A 71 6.149 -3.464 6.591 1.00 0.00 C ATOM 980 CD GLU A 71 6.879 -4.030 7.810 1.00 0.00 C ATOM 981 OE1 GLU A 71 6.694 -3.451 8.902 1.00 0.00 O ATOM 982 OE2 GLU A 71 7.606 -5.030 7.623 1.00 0.00 O ATOM 0 H GLU A 71 3.990 -0.821 6.387 1.00 0.00 H new ATOM 0 HA GLU A 71 6.408 -0.700 4.842 1.00 0.00 H new ATOM 0 HB2 GLU A 71 7.261 -1.618 6.687 1.00 0.00 H new ATOM 0 HB3 GLU A 71 5.666 -1.527 7.409 1.00 0.00 H new ATOM 0 HG2 GLU A 71 5.106 -3.780 6.608 1.00 0.00 H new ATOM 0 HG3 GLU A 71 6.589 -3.868 5.679 1.00 0.00 H new ATOM 987 N MET A 72 4.207 -3.038 4.287 1.00 0.00 N ATOM 988 CA MET A 72 3.834 -4.113 3.384 1.00 0.00 C ATOM 989 C MET A 72 3.834 -3.633 1.931 1.00 0.00 C ATOM 990 O MET A 72 4.492 -4.227 1.078 1.00 0.00 O ATOM 991 CB MET A 72 2.440 -4.627 3.752 1.00 0.00 C ATOM 992 CG MET A 72 2.528 -5.946 4.522 1.00 0.00 C ATOM 993 SD MET A 72 3.321 -7.189 3.516 1.00 0.00 S ATOM 994 CE MET A 72 4.454 -7.878 4.711 1.00 0.00 C ATOM 0 H MET A 72 3.472 -2.748 4.932 1.00 0.00 H new ATOM 0 HA MET A 72 4.565 -4.916 3.482 1.00 0.00 H new ATOM 0 HB2 MET A 72 1.922 -3.883 4.357 1.00 0.00 H new ATOM 0 HB3 MET A 72 1.850 -4.769 2.847 1.00 0.00 H new ATOM 0 HG2 MET A 72 3.089 -5.801 5.445 1.00 0.00 H new ATOM 0 HG3 MET A 72 1.529 -6.278 4.805 1.00 0.00 H new ATOM 0 HE1 MET A 72 5.034 -8.675 4.245 1.00 0.00 H new ATOM 0 HE2 MET A 72 5.128 -7.098 5.065 1.00 0.00 H new ATOM 0 HE3 MET A 72 3.893 -8.282 5.554 1.00 0.00 H new ATOM 1002 N TYR A 73 3.089 -2.564 1.694 1.00 0.00 N ATOM 1003 CA TYR A 73 2.996 -1.998 0.359 1.00 0.00 C ATOM 1004 C TYR A 73 4.345 -1.436 -0.094 1.00 0.00 C ATOM 1005 O TYR A 73 4.553 -1.193 -1.282 1.00 0.00 O ATOM 1006 CB TYR A 73 1.986 -0.852 0.456 1.00 0.00 C ATOM 1007 CG TYR A 73 1.119 -0.680 -0.792 1.00 0.00 C ATOM 1008 CD1 TYR A 73 1.562 -1.152 -2.011 1.00 0.00 C ATOM 1009 CD2 TYR A 73 -0.107 -0.053 -0.699 1.00 0.00 C ATOM 1010 CE1 TYR A 73 0.745 -0.989 -3.186 1.00 0.00 C ATOM 1011 CE2 TYR A 73 -0.924 0.110 -1.874 1.00 0.00 C ATOM 1012 CZ TYR A 73 -0.458 -0.367 -3.059 1.00 0.00 C ATOM 1013 OH TYR A 73 -1.229 -0.214 -4.168 1.00 0.00 O ATOM 0 H TYR A 73 2.544 -2.075 2.404 1.00 0.00 H new ATOM 0 HA TYR A 73 2.696 -2.760 -0.361 1.00 0.00 H new ATOM 0 HB2 TYR A 73 1.338 -1.024 1.315 1.00 0.00 H new ATOM 0 HB3 TYR A 73 2.524 0.078 0.643 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.521 -1.643 -2.084 1.00 0.00 H new ATOM 0 HD2 TYR A 73 -0.454 0.316 0.255 1.00 0.00 H new ATOM 0 HE1 TYR A 73 1.080 -1.352 -4.146 1.00 0.00 H new ATOM 0 HE2 TYR A 73 -1.885 0.600 -1.815 1.00 0.00 H new ATOM 0 HH TYR A 73 -0.769 -0.601 -4.942 1.00 0.00 H new ATOM 1022 N CYS A 74 5.226 -1.245 0.877 1.00 0.00 N ATOM 1023 CA CYS A 74 6.550 -0.716 0.593 1.00 0.00 C ATOM 1024 C CYS A 74 6.694 -0.571 -0.924 1.00 0.00 C ATOM 1025 O CYS A 74 7.664 -1.053 -1.507 1.00 0.00 O ATOM 1026 CB CYS A 74 7.650 -1.595 1.189 1.00 0.00 C ATOM 1027 SG CYS A 74 8.758 -0.742 2.370 1.00 0.00 S ATOM 0 H CYS A 74 5.049 -1.447 1.861 1.00 0.00 H new ATOM 0 HA CYS A 74 6.663 0.261 1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 74 7.185 -2.441 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 74 8.252 -2.001 0.376 1.00 0.00 H new ATOM 1031 N ALA A 75 5.714 0.094 -1.518 1.00 0.00 N ATOM 1032 CA ALA A 75 5.720 0.308 -2.956 1.00 0.00 C ATOM 1033 C ALA A 75 6.738 1.397 -3.301 1.00 0.00 C ATOM 1034 O ALA A 75 6.967 2.311 -2.510 1.00 0.00 O ATOM 1035 CB ALA A 75 4.307 0.661 -3.425 1.00 0.00 C ATOM 0 H ALA A 75 4.911 0.492 -1.031 1.00 0.00 H new ATOM 0 HA ALA A 75 6.020 -0.601 -3.478 1.00 0.00 H new ATOM 0 HB1 ALA A 75 4.311 0.822 -4.503 1.00 0.00 H new ATOM 0 HB2 ALA A 75 3.628 -0.157 -3.182 1.00 0.00 H new ATOM 0 HB3 ALA A 75 3.974 1.570 -2.924 1.00 0.00 H new ATOM 1041 N PRO A 76 7.337 1.260 -4.514 1.00 0.00 N ATOM 1042 CA PRO A 76 8.325 2.221 -4.974 1.00 0.00 C ATOM 1043 C PRO A 76 7.657 3.526 -5.412 1.00 0.00 C ATOM 1044 O PRO A 76 7.066 3.595 -6.488 1.00 0.00 O ATOM 1045 CB PRO A 76 9.059 1.520 -6.105 1.00 0.00 C ATOM 1046 CG PRO A 76 8.155 0.380 -6.545 1.00 0.00 C ATOM 1047 CD PRO A 76 7.090 0.190 -5.477 1.00 0.00 C ATOM 0 HA PRO A 76 9.021 2.517 -4.189 1.00 0.00 H new ATOM 0 HB2 PRO A 76 9.252 2.206 -6.930 1.00 0.00 H new ATOM 0 HB3 PRO A 76 10.026 1.145 -5.770 1.00 0.00 H new ATOM 0 HG2 PRO A 76 7.695 0.607 -7.507 1.00 0.00 H new ATOM 0 HG3 PRO A 76 8.732 -0.536 -6.676 1.00 0.00 H new ATOM 0 HD2 PRO A 76 6.088 0.261 -5.900 1.00 0.00 H new ATOM 0 HD3 PRO A 76 7.169 -0.791 -5.008 1.00 0.00 H new