USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 392 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 36 CYS SG : rot 161:sc= 0.46 USER MOD Set 1.2: A 39 CYS SG : rot -56:sc= -0.329 USER MOD Set 1.3: A 41 ASN : amide:sc= -1.43 K(o=-2.2,f=-5.4!) USER MOD Set 1.4: A 66 CYS SG : rot -129:sc= 0.283 USER MOD Set 1.5: A 69 CYS SG : rot 84:sc= -1.22 USER MOD Set 2.1: A 19 CYS SG : rot -79:sc= 0.946 USER MOD Set 2.2: A 22 CYS SG : rot -101:sc= -1.31 USER MOD Set 2.3: A 44 HIS : no HE2:sc= -5.82! C(o=-6.6!,f=-9.8!) USER MOD Set 2.4: A 47 CYS SG : rot 80:sc= -0.448 USER MOD Single : A 24 GLN : amide:sc=-0.00762 K(o=-0.0076,f=-1.4) USER MOD Single : A 25 MET CE :methyl 153:sc= -0.199 (180deg=-0.874) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc=-0.00192 K(o=-0.0019,f=-1) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.284 X(o=-0.28,f=-0.3) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -6.21! C(o=-6.2!,f=-19!) USER MOD Single : A 48 HIS : no HE2:sc= -4.99 K(o=-5,f=-8.7) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -0.0104 K(o=-0.01,f=-0.83) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0936 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.37) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 17 -1.718 16.463 0.705 1.00 0.00 N ATOM 187 CA LEU A 17 -0.959 15.515 -0.102 1.00 0.00 C ATOM 188 C LEU A 17 0.170 14.889 0.711 1.00 0.00 C ATOM 189 O LEU A 17 1.129 14.357 0.153 1.00 0.00 O ATOM 190 CB LEU A 17 -0.387 16.210 -1.339 1.00 0.00 C ATOM 191 CG LEU A 17 0.607 17.342 -1.073 1.00 0.00 C ATOM 192 CD1 LEU A 17 2.008 16.785 -0.872 1.00 0.00 C ATOM 193 CD2 LEU A 17 0.589 18.346 -2.216 1.00 0.00 C ATOM 0 HA LEU A 17 -1.637 14.722 -0.419 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.105 15.460 -1.958 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.216 16.611 -1.922 1.00 0.00 H new ATOM 0 HG LEU A 17 0.308 17.856 -0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.702 17.604 -0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.010 16.105 -0.020 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.317 16.246 -1.768 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.302 19.144 -2.010 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.863 17.845 -3.145 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.411 18.769 -2.313 1.00 0.00 H new ATOM 205 N ALA A 18 0.048 14.957 2.033 1.00 0.00 N ATOM 206 CA ALA A 18 1.056 14.393 2.923 1.00 0.00 C ATOM 207 C ALA A 18 0.606 13.047 3.480 1.00 0.00 C ATOM 208 O ALA A 18 -0.589 12.804 3.653 1.00 0.00 O ATOM 209 CB ALA A 18 1.359 15.362 4.056 1.00 0.00 C ATOM 0 H ALA A 18 -0.738 15.397 2.511 1.00 0.00 H new ATOM 0 HA ALA A 18 1.966 14.230 2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.113 14.929 4.713 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.733 16.299 3.643 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.449 15.553 4.624 1.00 0.00 H new ATOM 215 N CYS A 19 1.569 12.176 3.759 1.00 0.00 N ATOM 216 CA CYS A 19 1.272 10.853 4.296 1.00 0.00 C ATOM 217 C CYS A 19 0.592 10.959 5.658 1.00 0.00 C ATOM 218 O CYS A 19 0.349 12.057 6.159 1.00 0.00 O ATOM 219 CB CYS A 19 2.555 10.029 4.417 1.00 0.00 C ATOM 220 SG CYS A 19 3.464 10.293 5.974 1.00 0.00 S ATOM 0 H CYS A 19 2.563 12.362 3.622 1.00 0.00 H new ATOM 0 HA CYS A 19 0.591 10.353 3.607 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.305 8.972 4.330 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.210 10.272 3.580 1.00 0.00 H new ATOM 0 HG CYS A 19 4.141 11.400 5.899 1.00 0.00 H new ATOM 225 N VAL A 20 0.286 9.810 6.252 1.00 0.00 N ATOM 226 CA VAL A 20 -0.364 9.772 7.556 1.00 0.00 C ATOM 227 C VAL A 20 0.626 9.401 8.654 1.00 0.00 C ATOM 228 O VAL A 20 0.369 9.621 9.837 1.00 0.00 O ATOM 229 CB VAL A 20 -1.532 8.768 7.572 1.00 0.00 C ATOM 230 CG1 VAL A 20 -1.182 7.529 6.762 1.00 0.00 C ATOM 231 CG2 VAL A 20 -1.894 8.395 9.001 1.00 0.00 C ATOM 0 H VAL A 20 0.478 8.892 5.850 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.752 10.773 7.745 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.400 9.240 7.113 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.019 6.831 6.785 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.976 7.815 5.731 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.300 7.052 7.189 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.721 7.685 8.993 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.031 7.942 9.488 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.190 9.291 9.547 1.00 0.00 H new ATOM 241 N VAL A 21 1.761 8.836 8.253 1.00 0.00 N ATOM 242 CA VAL A 21 2.792 8.435 9.203 1.00 0.00 C ATOM 243 C VAL A 21 3.461 9.652 9.833 1.00 0.00 C ATOM 244 O VAL A 21 3.194 9.994 10.985 1.00 0.00 O ATOM 245 CB VAL A 21 3.868 7.563 8.529 1.00 0.00 C ATOM 246 CG1 VAL A 21 4.956 7.192 9.524 1.00 0.00 C ATOM 247 CG2 VAL A 21 3.240 6.317 7.923 1.00 0.00 C ATOM 0 H VAL A 21 1.989 8.646 7.277 1.00 0.00 H new ATOM 0 HA VAL A 21 2.297 7.852 9.980 1.00 0.00 H new ATOM 0 HB VAL A 21 4.327 8.139 7.725 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.707 6.576 9.029 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.425 8.099 9.906 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.517 6.635 10.352 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.014 5.712 7.451 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.754 5.737 8.707 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.501 6.608 7.176 1.00 0.00 H new ATOM 257 N CYS A 22 4.333 10.302 9.070 1.00 0.00 N ATOM 258 CA CYS A 22 5.042 11.481 9.552 1.00 0.00 C ATOM 259 C CYS A 22 4.278 12.755 9.204 1.00 0.00 C ATOM 260 O CYS A 22 4.587 13.834 9.710 1.00 0.00 O ATOM 261 CB CYS A 22 6.449 11.537 8.953 1.00 0.00 C ATOM 262 SG CYS A 22 6.484 11.927 7.174 1.00 0.00 S ATOM 0 H CYS A 22 4.566 10.032 8.114 1.00 0.00 H new ATOM 0 HA CYS A 22 5.119 11.409 10.637 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.031 12.286 9.490 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.939 10.577 9.113 1.00 0.00 H new ATOM 0 HG CYS A 22 6.670 10.835 6.494 1.00 0.00 H new ATOM 267 N ARG A 23 3.280 12.622 8.337 1.00 0.00 N ATOM 268 CA ARG A 23 2.473 13.762 7.920 1.00 0.00 C ATOM 269 C ARG A 23 3.328 14.800 7.199 1.00 0.00 C ATOM 270 O ARG A 23 3.352 15.970 7.579 1.00 0.00 O ATOM 271 CB ARG A 23 1.790 14.401 9.131 1.00 0.00 C ATOM 272 CG ARG A 23 0.818 13.473 9.841 1.00 0.00 C ATOM 273 CD ARG A 23 0.441 14.007 11.214 1.00 0.00 C ATOM 274 NE ARG A 23 -0.683 14.938 11.150 1.00 0.00 N ATOM 275 CZ ARG A 23 -1.498 15.177 12.171 1.00 0.00 C ATOM 276 NH1 ARG A 23 -1.316 14.558 13.328 1.00 0.00 N ATOM 277 NH2 ARG A 23 -2.499 16.038 12.035 1.00 0.00 N ATOM 0 H ARG A 23 3.011 11.736 7.910 1.00 0.00 H new ATOM 0 HA ARG A 23 1.711 13.401 7.229 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.553 14.725 9.839 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.256 15.294 8.807 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.081 13.354 9.236 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.266 12.485 9.944 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.185 13.174 11.869 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.302 14.508 11.657 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.851 15.431 10.273 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.548 13.896 13.437 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.944 14.744 14.110 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.643 16.517 11.146 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.124 16.221 12.820 1.00 0.00 H new ATOM 291 N GLN A 24 4.029 14.361 6.158 1.00 0.00 N ATOM 292 CA GLN A 24 4.887 15.252 5.385 1.00 0.00 C ATOM 293 C GLN A 24 4.649 15.075 3.890 1.00 0.00 C ATOM 294 O GLN A 24 3.889 14.201 3.472 1.00 0.00 O ATOM 295 CB GLN A 24 6.357 14.991 5.715 1.00 0.00 C ATOM 296 CG GLN A 24 6.695 15.182 7.185 1.00 0.00 C ATOM 297 CD GLN A 24 6.697 16.640 7.599 1.00 0.00 C ATOM 298 OE1 GLN A 24 6.719 17.537 6.756 1.00 0.00 O ATOM 299 NE2 GLN A 24 6.674 16.885 8.904 1.00 0.00 N ATOM 0 H GLN A 24 4.020 13.395 5.831 1.00 0.00 H new ATOM 0 HA GLN A 24 4.639 16.279 5.654 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.611 13.972 5.422 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.979 15.659 5.118 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.974 14.637 7.793 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.675 14.749 7.388 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.656 16.111 9.568 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.674 17.847 9.242 1.00 0.00 H new ATOM 308 N MET A 25 5.304 15.909 3.088 1.00 0.00 N ATOM 309 CA MET A 25 5.164 15.842 1.638 1.00 0.00 C ATOM 310 C MET A 25 6.501 15.523 0.977 1.00 0.00 C ATOM 311 O MET A 25 6.558 15.208 -0.212 1.00 0.00 O ATOM 312 CB MET A 25 4.616 17.164 1.096 1.00 0.00 C ATOM 313 CG MET A 25 3.396 17.671 1.848 1.00 0.00 C ATOM 314 SD MET A 25 3.831 18.638 3.307 1.00 0.00 S ATOM 315 CE MET A 25 4.607 20.063 2.549 1.00 0.00 C ATOM 0 H MET A 25 5.936 16.638 3.418 1.00 0.00 H new ATOM 0 HA MET A 25 4.462 15.042 1.402 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.401 17.919 1.142 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.358 17.037 0.045 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.790 18.282 1.179 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.781 16.823 2.149 1.00 0.00 H new ATOM 0 HE1 MET A 25 4.500 20.927 3.204 1.00 0.00 H new ATOM 0 HE2 MET A 25 5.666 19.858 2.388 1.00 0.00 H new ATOM 0 HE3 MET A 25 4.129 20.272 1.592 1.00 0.00 H new ATOM 325 N THR A 26 7.576 15.606 1.755 1.00 0.00 N ATOM 326 CA THR A 26 8.912 15.328 1.244 1.00 0.00 C ATOM 327 C THR A 26 8.956 13.986 0.522 1.00 0.00 C ATOM 328 O THR A 26 8.628 12.948 1.097 1.00 0.00 O ATOM 329 CB THR A 26 9.956 15.322 2.377 1.00 0.00 C ATOM 330 OG1 THR A 26 9.856 16.529 3.141 1.00 0.00 O ATOM 331 CG2 THR A 26 11.363 15.186 1.815 1.00 0.00 C ATOM 0 H THR A 26 7.547 15.864 2.742 1.00 0.00 H new ATOM 0 HA THR A 26 9.154 16.125 0.540 1.00 0.00 H new ATOM 0 HB THR A 26 9.756 14.467 3.022 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.522 16.517 3.860 1.00 0.00 H new ATOM 0 HG21 THR A 26 12.083 15.184 2.633 1.00 0.00 H new ATOM 0 HG22 THR A 26 11.444 14.252 1.258 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.572 16.024 1.150 1.00 0.00 H new ATOM 339 N VAL A 27 9.364 14.014 -0.743 1.00 0.00 N ATOM 340 CA VAL A 27 9.452 12.799 -1.545 1.00 0.00 C ATOM 341 C VAL A 27 10.729 12.782 -2.377 1.00 0.00 C ATOM 342 O VAL A 27 11.398 13.804 -2.527 1.00 0.00 O ATOM 343 CB VAL A 27 8.239 12.655 -2.482 1.00 0.00 C ATOM 344 CG1 VAL A 27 6.977 12.368 -1.683 1.00 0.00 C ATOM 345 CG2 VAL A 27 8.070 13.908 -3.330 1.00 0.00 C ATOM 0 H VAL A 27 9.639 14.865 -1.234 1.00 0.00 H new ATOM 0 HA VAL A 27 9.464 11.960 -0.849 1.00 0.00 H new ATOM 0 HB VAL A 27 8.416 11.812 -3.150 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.131 12.270 -2.363 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.103 11.441 -1.124 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.792 13.188 -0.989 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.208 13.789 -3.987 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.915 14.769 -2.680 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.966 14.064 -3.931 1.00 0.00 H new ATOM 355 N ALA A 28 11.061 11.614 -2.918 1.00 0.00 N ATOM 356 CA ALA A 28 12.256 11.464 -3.738 1.00 0.00 C ATOM 357 C ALA A 28 12.337 10.065 -4.341 1.00 0.00 C ATOM 358 O ALA A 28 11.581 9.171 -3.961 1.00 0.00 O ATOM 359 CB ALA A 28 13.502 11.758 -2.915 1.00 0.00 C ATOM 0 H ALA A 28 10.519 10.758 -2.803 1.00 0.00 H new ATOM 0 HA ALA A 28 12.196 12.181 -4.556 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.387 11.642 -3.541 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.456 12.779 -2.537 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.557 11.063 -2.077 1.00 0.00 H new ATOM 397 N GLN A 32 8.765 8.049 -2.463 1.00 0.00 N ATOM 398 CA GLN A 32 7.582 8.736 -2.966 1.00 0.00 C ATOM 399 C GLN A 32 6.388 8.508 -2.046 1.00 0.00 C ATOM 400 O GLN A 32 6.517 7.902 -0.981 1.00 0.00 O ATOM 401 CB GLN A 32 7.250 8.256 -4.380 1.00 0.00 C ATOM 402 CG GLN A 32 8.227 8.749 -5.435 1.00 0.00 C ATOM 403 CD GLN A 32 7.863 10.119 -5.972 1.00 0.00 C ATOM 404 OE1 GLN A 32 7.097 10.858 -5.353 1.00 0.00 O ATOM 405 NE2 GLN A 32 8.412 10.467 -7.130 1.00 0.00 N ATOM 0 HA GLN A 32 7.798 9.804 -2.994 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.236 7.166 -4.391 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.246 8.590 -4.642 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.229 8.785 -5.008 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.257 8.036 -6.259 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.042 9.824 -7.610 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.204 11.378 -7.540 1.00 0.00 H new ATOM 414 N LEU A 33 5.225 8.997 -2.462 1.00 0.00 N ATOM 415 CA LEU A 33 4.006 8.847 -1.674 1.00 0.00 C ATOM 416 C LEU A 33 3.048 7.862 -2.336 1.00 0.00 C ATOM 417 O LEU A 33 3.107 7.639 -3.546 1.00 0.00 O ATOM 418 CB LEU A 33 3.319 10.202 -1.497 1.00 0.00 C ATOM 419 CG LEU A 33 3.781 11.038 -0.303 1.00 0.00 C ATOM 420 CD1 LEU A 33 3.339 12.484 -0.460 1.00 0.00 C ATOM 421 CD2 LEU A 33 3.246 10.453 0.996 1.00 0.00 C ATOM 0 H LEU A 33 5.100 9.501 -3.340 1.00 0.00 H new ATOM 0 HA LEU A 33 4.282 8.456 -0.695 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.472 10.786 -2.405 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.246 10.033 -1.404 1.00 0.00 H new ATOM 0 HG LEU A 33 4.870 11.015 -0.268 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.677 13.063 0.399 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.771 12.900 -1.370 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.252 12.527 -0.522 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.585 11.061 1.835 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.156 10.445 0.970 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.613 9.434 1.114 1.00 0.00 H new ATOM 433 N VAL A 34 2.163 7.275 -1.535 1.00 0.00 N ATOM 434 CA VAL A 34 1.190 6.316 -2.044 1.00 0.00 C ATOM 435 C VAL A 34 -0.186 6.553 -1.430 1.00 0.00 C ATOM 436 O VAL A 34 -0.300 7.050 -0.311 1.00 0.00 O ATOM 437 CB VAL A 34 1.626 4.868 -1.756 1.00 0.00 C ATOM 438 CG1 VAL A 34 0.818 3.890 -2.595 1.00 0.00 C ATOM 439 CG2 VAL A 34 3.116 4.699 -2.013 1.00 0.00 C ATOM 0 H VAL A 34 2.100 7.447 -0.532 1.00 0.00 H new ATOM 0 HA VAL A 34 1.134 6.462 -3.123 1.00 0.00 H new ATOM 0 HB VAL A 34 1.435 4.652 -0.705 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.140 2.872 -2.378 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.241 3.994 -2.357 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.974 4.102 -3.653 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.407 3.669 -1.804 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.334 4.934 -3.055 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.676 5.373 -1.364 1.00 0.00 H new ATOM 449 N GLU A 35 -1.229 6.192 -2.172 1.00 0.00 N ATOM 450 CA GLU A 35 -2.597 6.365 -1.701 1.00 0.00 C ATOM 451 C GLU A 35 -3.330 5.027 -1.652 1.00 0.00 C ATOM 452 O GLU A 35 -3.378 4.297 -2.642 1.00 0.00 O ATOM 453 CB GLU A 35 -3.353 7.340 -2.607 1.00 0.00 C ATOM 454 CG GLU A 35 -4.828 7.468 -2.266 1.00 0.00 C ATOM 455 CD GLU A 35 -5.673 7.847 -3.467 1.00 0.00 C ATOM 456 OE1 GLU A 35 -5.930 6.966 -4.314 1.00 0.00 O ATOM 457 OE2 GLU A 35 -6.078 9.024 -3.560 1.00 0.00 O ATOM 0 H GLU A 35 -1.152 5.778 -3.101 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.557 6.775 -0.692 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.886 8.323 -2.539 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.255 7.012 -3.642 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.186 6.523 -1.858 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.953 8.220 -1.487 1.00 0.00 H new ATOM 464 N CYS A 36 -3.898 4.712 -0.493 1.00 0.00 N ATOM 465 CA CYS A 36 -4.627 3.463 -0.313 1.00 0.00 C ATOM 466 C CYS A 36 -5.950 3.491 -1.072 1.00 0.00 C ATOM 467 O CYS A 36 -6.440 4.556 -1.444 1.00 0.00 O ATOM 468 CB CYS A 36 -4.884 3.208 1.174 1.00 0.00 C ATOM 469 SG CYS A 36 -5.505 1.536 1.545 1.00 0.00 S ATOM 0 H CYS A 36 -3.867 5.305 0.336 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.016 2.654 -0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.958 3.371 1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.604 3.941 1.538 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.313 1.271 2.803 1.00 0.00 H new ATOM 474 N GLN A 37 -6.522 2.312 -1.297 1.00 0.00 N ATOM 475 CA GLN A 37 -7.788 2.202 -2.011 1.00 0.00 C ATOM 476 C GLN A 37 -8.952 2.050 -1.037 1.00 0.00 C ATOM 477 O GLN A 37 -10.084 2.417 -1.348 1.00 0.00 O ATOM 478 CB GLN A 37 -7.753 1.013 -2.973 1.00 0.00 C ATOM 479 CG GLN A 37 -6.541 1.007 -3.890 1.00 0.00 C ATOM 480 CD GLN A 37 -6.704 1.933 -5.079 1.00 0.00 C ATOM 481 OE1 GLN A 37 -7.324 1.573 -6.080 1.00 0.00 O ATOM 482 NE2 GLN A 37 -6.148 3.134 -4.975 1.00 0.00 N ATOM 0 H GLN A 37 -6.129 1.421 -0.995 1.00 0.00 H new ATOM 0 HA GLN A 37 -7.935 3.119 -2.582 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.766 0.089 -2.395 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.658 1.021 -3.581 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.659 1.303 -3.322 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.365 -0.008 -4.246 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.643 3.391 -4.127 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.226 3.800 -5.743 1.00 0.00 H new ATOM 491 N GLU A 38 -8.664 1.505 0.141 1.00 0.00 N ATOM 492 CA GLU A 38 -9.688 1.304 1.159 1.00 0.00 C ATOM 493 C GLU A 38 -9.817 2.534 2.052 1.00 0.00 C ATOM 494 O GLU A 38 -10.810 3.259 1.990 1.00 0.00 O ATOM 495 CB GLU A 38 -9.358 0.075 2.009 1.00 0.00 C ATOM 496 CG GLU A 38 -10.585 -0.624 2.570 1.00 0.00 C ATOM 497 CD GLU A 38 -11.390 0.264 3.498 1.00 0.00 C ATOM 498 OE1 GLU A 38 -10.984 0.421 4.669 1.00 0.00 O ATOM 499 OE2 GLU A 38 -12.426 0.803 3.054 1.00 0.00 O ATOM 0 H GLU A 38 -7.731 1.195 0.413 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.640 1.143 0.653 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.791 -0.633 1.404 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.713 0.377 2.834 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -11.219 -0.952 1.747 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.274 -1.519 3.109 1.00 0.00 H new ATOM 506 N CYS A 39 -8.806 2.763 2.883 1.00 0.00 N ATOM 507 CA CYS A 39 -8.804 3.905 3.790 1.00 0.00 C ATOM 508 C CYS A 39 -8.561 5.204 3.029 1.00 0.00 C ATOM 509 O CYS A 39 -8.921 6.286 3.494 1.00 0.00 O ATOM 510 CB CYS A 39 -7.734 3.724 4.869 1.00 0.00 C ATOM 511 SG CYS A 39 -6.026 3.778 4.238 1.00 0.00 S ATOM 0 H CYS A 39 -7.977 2.172 2.947 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.783 3.962 4.265 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.857 4.503 5.622 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.895 2.769 5.369 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.876 2.876 3.314 1.00 0.00 H new ATOM 516 N HIS A 40 -7.947 5.090 1.856 1.00 0.00 N ATOM 517 CA HIS A 40 -7.656 6.256 1.029 1.00 0.00 C ATOM 518 C HIS A 40 -6.701 7.206 1.746 1.00 0.00 C ATOM 519 O HIS A 40 -6.793 8.423 1.596 1.00 0.00 O ATOM 520 CB HIS A 40 -8.948 6.989 0.670 1.00 0.00 C ATOM 521 CG HIS A 40 -9.696 6.363 -0.468 1.00 0.00 C ATOM 522 ND1 HIS A 40 -9.572 6.788 -1.774 1.00 0.00 N ATOM 523 CD2 HIS A 40 -10.579 5.338 -0.489 1.00 0.00 C ATOM 524 CE1 HIS A 40 -10.347 6.051 -2.549 1.00 0.00 C ATOM 525 NE2 HIS A 40 -10.969 5.163 -1.794 1.00 0.00 N ATOM 0 H HIS A 40 -7.641 4.203 1.457 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.177 5.910 0.113 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -9.595 7.018 1.547 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -8.711 8.022 0.414 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -10.915 4.764 0.362 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -10.454 6.156 -3.618 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -11.631 4.462 -2.126 1.00 0.00 H new ATOM 534 N ASN A 41 -5.784 6.640 2.524 1.00 0.00 N ATOM 535 CA ASN A 41 -4.814 7.436 3.266 1.00 0.00 C ATOM 536 C ASN A 41 -3.467 7.458 2.549 1.00 0.00 C ATOM 537 O ASN A 41 -3.114 6.516 1.839 1.00 0.00 O ATOM 538 CB ASN A 41 -4.641 6.882 4.681 1.00 0.00 C ATOM 539 CG ASN A 41 -5.864 7.118 5.547 1.00 0.00 C ATOM 540 OD1 ASN A 41 -6.904 6.488 5.357 1.00 0.00 O ATOM 541 ND2 ASN A 41 -5.743 8.030 6.505 1.00 0.00 N ATOM 0 H ASN A 41 -5.693 5.633 2.657 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.191 8.457 3.327 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.438 5.812 4.627 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.773 7.348 5.147 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.532 8.232 7.119 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.861 8.528 6.626 1.00 0.00 H new ATOM 548 N LEU A 42 -2.719 8.539 2.740 1.00 0.00 N ATOM 549 CA LEU A 42 -1.410 8.684 2.112 1.00 0.00 C ATOM 550 C LEU A 42 -0.327 8.010 2.949 1.00 0.00 C ATOM 551 O LEU A 42 -0.227 8.239 4.155 1.00 0.00 O ATOM 552 CB LEU A 42 -1.075 10.164 1.921 1.00 0.00 C ATOM 553 CG LEU A 42 -1.886 10.904 0.857 1.00 0.00 C ATOM 554 CD1 LEU A 42 -1.431 12.351 0.748 1.00 0.00 C ATOM 555 CD2 LEU A 42 -1.767 10.202 -0.488 1.00 0.00 C ATOM 0 H LEU A 42 -2.996 9.328 3.324 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.446 8.197 1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.214 10.673 2.875 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.018 10.247 1.667 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.934 10.897 1.157 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.020 12.861 -0.014 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.570 12.849 1.707 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.377 12.381 0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.351 10.742 -1.233 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.721 10.177 -0.794 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.144 9.183 -0.401 1.00 0.00 H new ATOM 567 N TYR A 43 0.483 7.180 2.301 1.00 0.00 N ATOM 568 CA TYR A 43 1.559 6.473 2.986 1.00 0.00 C ATOM 569 C TYR A 43 2.857 6.553 2.188 1.00 0.00 C ATOM 570 O TYR A 43 2.957 6.013 1.087 1.00 0.00 O ATOM 571 CB TYR A 43 1.174 5.009 3.209 1.00 0.00 C ATOM 572 CG TYR A 43 0.326 4.787 4.441 1.00 0.00 C ATOM 573 CD1 TYR A 43 0.913 4.550 5.678 1.00 0.00 C ATOM 574 CD2 TYR A 43 -1.061 4.813 4.368 1.00 0.00 C ATOM 575 CE1 TYR A 43 0.143 4.346 6.807 1.00 0.00 C ATOM 576 CE2 TYR A 43 -1.839 4.612 5.491 1.00 0.00 C ATOM 577 CZ TYR A 43 -1.233 4.378 6.708 1.00 0.00 C ATOM 578 OH TYR A 43 -2.004 4.175 7.829 1.00 0.00 O ATOM 0 H TYR A 43 0.415 6.980 1.303 1.00 0.00 H new ATOM 0 HA TYR A 43 1.717 6.952 3.952 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.632 4.647 2.335 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.082 4.412 3.291 1.00 0.00 H new ATOM 0 HD1 TYR A 43 1.990 4.525 5.758 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.539 4.994 3.417 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.615 4.163 7.761 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.916 4.638 5.417 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.952 4.231 7.588 1.00 0.00 H new ATOM 588 N HIS A 44 3.850 7.232 2.754 1.00 0.00 N ATOM 589 CA HIS A 44 5.144 7.383 2.098 1.00 0.00 C ATOM 590 C HIS A 44 5.787 6.022 1.845 1.00 0.00 C ATOM 591 O HIS A 44 5.971 5.231 2.769 1.00 0.00 O ATOM 592 CB HIS A 44 6.074 8.248 2.950 1.00 0.00 C ATOM 593 CG HIS A 44 6.055 9.698 2.573 1.00 0.00 C ATOM 594 ND1 HIS A 44 5.696 10.699 3.451 1.00 0.00 N ATOM 595 CD2 HIS A 44 6.355 10.313 1.405 1.00 0.00 C ATOM 596 CE1 HIS A 44 5.774 11.867 2.839 1.00 0.00 C ATOM 597 NE2 HIS A 44 6.172 11.660 1.597 1.00 0.00 N ATOM 0 H HIS A 44 3.783 7.686 3.665 1.00 0.00 H new ATOM 0 HA HIS A 44 4.982 7.873 1.138 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.790 8.150 3.998 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.093 7.871 2.859 1.00 0.00 H new ATOM 0 HD1 HIS A 44 5.414 10.559 4.421 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.678 9.834 0.493 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.550 12.827 3.279 1.00 0.00 H new ATOM 605 N GLN A 45 6.125 5.758 0.587 1.00 0.00 N ATOM 606 CA GLN A 45 6.745 4.493 0.213 1.00 0.00 C ATOM 607 C GLN A 45 7.683 4.001 1.310 1.00 0.00 C ATOM 608 O GLN A 45 7.870 2.797 1.487 1.00 0.00 O ATOM 609 CB GLN A 45 7.514 4.646 -1.101 1.00 0.00 C ATOM 610 CG GLN A 45 6.620 4.662 -2.331 1.00 0.00 C ATOM 611 CD GLN A 45 7.310 4.105 -3.561 1.00 0.00 C ATOM 612 OE1 GLN A 45 7.026 2.988 -3.993 1.00 0.00 O ATOM 613 NE2 GLN A 45 8.221 4.884 -4.132 1.00 0.00 N ATOM 0 H GLN A 45 5.980 6.403 -0.190 1.00 0.00 H new ATOM 0 HA GLN A 45 5.954 3.755 0.079 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.091 5.570 -1.069 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.228 3.828 -1.192 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.720 4.081 -2.129 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.301 5.685 -2.530 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.424 5.803 -3.739 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.717 4.563 -4.963 1.00 0.00 H new ATOM 622 N ASP A 46 8.272 4.940 2.043 1.00 0.00 N ATOM 623 CA ASP A 46 9.190 4.602 3.124 1.00 0.00 C ATOM 624 C ASP A 46 8.443 4.450 4.445 1.00 0.00 C ATOM 625 O ASP A 46 8.391 3.362 5.019 1.00 0.00 O ATOM 626 CB ASP A 46 10.272 5.675 3.256 1.00 0.00 C ATOM 627 CG ASP A 46 11.313 5.322 4.300 1.00 0.00 C ATOM 628 OD1 ASP A 46 10.954 4.656 5.294 1.00 0.00 O ATOM 629 OD2 ASP A 46 12.486 5.713 4.125 1.00 0.00 O ATOM 0 H ASP A 46 8.130 5.941 1.908 1.00 0.00 H new ATOM 0 HA ASP A 46 9.661 3.649 2.883 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.761 5.814 2.292 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.807 6.626 3.518 1.00 0.00 H new ATOM 634 N CYS A 47 7.866 5.548 4.922 1.00 0.00 N ATOM 635 CA CYS A 47 7.123 5.538 6.176 1.00 0.00 C ATOM 636 C CYS A 47 6.362 4.226 6.347 1.00 0.00 C ATOM 637 O CYS A 47 6.282 3.681 7.449 1.00 0.00 O ATOM 638 CB CYS A 47 6.148 6.716 6.225 1.00 0.00 C ATOM 639 SG CYS A 47 6.952 8.340 6.411 1.00 0.00 S ATOM 0 H CYS A 47 7.899 6.456 4.459 1.00 0.00 H new ATOM 0 HA CYS A 47 7.838 5.632 6.994 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.553 6.720 5.312 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.457 6.568 7.055 1.00 0.00 H new ATOM 0 HG CYS A 47 7.402 8.736 5.257 1.00 0.00 H new ATOM 644 N HIS A 48 5.804 3.725 5.250 1.00 0.00 N ATOM 645 CA HIS A 48 5.050 2.477 5.278 1.00 0.00 C ATOM 646 C HIS A 48 5.950 1.307 5.665 1.00 0.00 C ATOM 647 O HIS A 48 7.164 1.352 5.468 1.00 0.00 O ATOM 648 CB HIS A 48 4.409 2.213 3.915 1.00 0.00 C ATOM 649 CG HIS A 48 3.137 1.427 3.993 1.00 0.00 C ATOM 650 ND1 HIS A 48 2.873 0.340 3.187 1.00 0.00 N ATOM 651 CD2 HIS A 48 2.053 1.574 4.790 1.00 0.00 C ATOM 652 CE1 HIS A 48 1.681 -0.147 3.483 1.00 0.00 C ATOM 653 NE2 HIS A 48 1.162 0.585 4.453 1.00 0.00 N ATOM 0 H HIS A 48 5.860 4.164 4.331 1.00 0.00 H new ATOM 0 HA HIS A 48 4.265 2.572 6.028 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.208 3.166 3.427 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.120 1.677 3.286 1.00 0.00 H new ATOM 0 HD1 HIS A 48 3.500 -0.031 2.473 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.915 2.329 5.550 1.00 0.00 H new ATOM 0 HE1 HIS A 48 1.211 -0.998 3.013 1.00 0.00 H new ATOM 662 N LYS A 49 5.346 0.260 6.217 1.00 0.00 N ATOM 663 CA LYS A 49 6.091 -0.923 6.632 1.00 0.00 C ATOM 664 C LYS A 49 6.802 -1.563 5.444 1.00 0.00 C ATOM 665 O LYS A 49 8.029 -1.550 5.343 1.00 0.00 O ATOM 666 CB LYS A 49 5.152 -1.939 7.286 1.00 0.00 C ATOM 667 CG LYS A 49 5.132 -1.860 8.803 1.00 0.00 C ATOM 668 CD LYS A 49 4.794 -3.203 9.427 1.00 0.00 C ATOM 669 CE LYS A 49 6.046 -4.025 9.694 1.00 0.00 C ATOM 670 NZ LYS A 49 5.743 -5.479 9.800 1.00 0.00 N ATOM 0 H LYS A 49 4.342 0.207 6.387 1.00 0.00 H new ATOM 0 HA LYS A 49 6.842 -0.612 7.358 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.141 -1.782 6.909 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.452 -2.943 6.987 1.00 0.00 H new ATOM 0 HG2 LYS A 49 6.104 -1.525 9.164 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.401 -1.116 9.120 1.00 0.00 H new ATOM 0 HD2 LYS A 49 4.255 -3.046 10.361 1.00 0.00 H new ATOM 0 HD3 LYS A 49 4.129 -3.756 8.764 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.766 -3.862 8.892 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.515 -3.684 10.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.622 -6.004 9.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.076 -5.639 10.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.319 -5.811 8.910 1.00 0.00 H new ATOM 684 N PRO A 50 6.015 -2.134 4.520 1.00 0.00 N ATOM 685 CA PRO A 50 6.547 -2.788 3.321 1.00 0.00 C ATOM 686 C PRO A 50 7.146 -1.791 2.335 1.00 0.00 C ATOM 687 O PRO A 50 6.422 -1.046 1.676 1.00 0.00 O ATOM 688 CB PRO A 50 5.319 -3.469 2.713 1.00 0.00 C ATOM 689 CG PRO A 50 4.161 -2.671 3.205 1.00 0.00 C ATOM 690 CD PRO A 50 4.544 -2.187 4.576 1.00 0.00 C ATOM 0 HA PRO A 50 7.358 -3.476 3.558 1.00 0.00 H new ATOM 0 HB2 PRO A 50 5.365 -3.470 1.624 1.00 0.00 H new ATOM 0 HB3 PRO A 50 5.246 -4.509 3.030 1.00 0.00 H new ATOM 0 HG2 PRO A 50 3.953 -1.833 2.539 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.257 -3.279 3.244 1.00 0.00 H new ATOM 0 HD2 PRO A 50 4.114 -1.209 4.791 1.00 0.00 H new ATOM 0 HD3 PRO A 50 4.196 -2.866 5.354 1.00 0.00 H new ATOM 698 N GLN A 51 8.472 -1.784 2.239 1.00 0.00 N ATOM 699 CA GLN A 51 9.167 -0.878 1.333 1.00 0.00 C ATOM 700 C GLN A 51 8.517 -0.883 -0.047 1.00 0.00 C ATOM 701 O GLN A 51 8.729 -1.800 -0.841 1.00 0.00 O ATOM 702 CB GLN A 51 10.641 -1.270 1.217 1.00 0.00 C ATOM 703 CG GLN A 51 11.523 -0.643 2.285 1.00 0.00 C ATOM 704 CD GLN A 51 12.786 -1.441 2.540 1.00 0.00 C ATOM 705 OE1 GLN A 51 13.172 -2.289 1.736 1.00 0.00 O ATOM 706 NE2 GLN A 51 13.438 -1.173 3.666 1.00 0.00 N ATOM 0 H GLN A 51 9.086 -2.395 2.777 1.00 0.00 H new ATOM 0 HA GLN A 51 9.098 0.129 1.743 1.00 0.00 H new ATOM 0 HB2 GLN A 51 10.726 -2.355 1.278 1.00 0.00 H new ATOM 0 HB3 GLN A 51 11.010 -0.977 0.234 1.00 0.00 H new ATOM 0 HG2 GLN A 51 11.792 0.369 1.981 1.00 0.00 H new ATOM 0 HG3 GLN A 51 10.958 -0.557 3.213 1.00 0.00 H new ATOM 0 HE21 GLN A 51 13.082 -0.462 4.304 1.00 0.00 H new ATOM 0 HE22 GLN A 51 14.294 -1.679 3.892 1.00 0.00 H new ATOM 715 N VAL A 52 7.724 0.146 -0.326 1.00 0.00 N ATOM 716 CA VAL A 52 7.043 0.260 -1.611 1.00 0.00 C ATOM 717 C VAL A 52 8.016 0.658 -2.715 1.00 0.00 C ATOM 718 O VAL A 52 8.833 1.564 -2.542 1.00 0.00 O ATOM 719 CB VAL A 52 5.901 1.292 -1.551 1.00 0.00 C ATOM 720 CG1 VAL A 52 5.066 1.239 -2.822 1.00 0.00 C ATOM 721 CG2 VAL A 52 5.034 1.056 -0.324 1.00 0.00 C ATOM 0 H VAL A 52 7.537 0.913 0.320 1.00 0.00 H new ATOM 0 HA VAL A 52 6.625 -0.721 -1.836 1.00 0.00 H new ATOM 0 HB VAL A 52 6.338 2.288 -1.473 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.264 1.975 -2.762 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.698 1.461 -3.682 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.637 0.243 -2.934 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.232 1.794 -0.298 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.605 0.055 -0.369 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.643 1.149 0.575 1.00 0.00 H new ATOM 731 N THR A 53 7.923 -0.024 -3.852 1.00 0.00 N ATOM 732 CA THR A 53 8.795 0.257 -4.985 1.00 0.00 C ATOM 733 C THR A 53 8.184 1.311 -5.902 1.00 0.00 C ATOM 734 O THR A 53 6.972 1.530 -5.889 1.00 0.00 O ATOM 735 CB THR A 53 9.081 -1.016 -5.804 1.00 0.00 C ATOM 736 OG1 THR A 53 7.850 -1.658 -6.156 1.00 0.00 O ATOM 737 CG2 THR A 53 9.956 -1.980 -5.018 1.00 0.00 C ATOM 0 H THR A 53 7.252 -0.775 -4.012 1.00 0.00 H new ATOM 0 HA THR A 53 9.732 0.635 -4.576 1.00 0.00 H new ATOM 0 HB THR A 53 9.612 -0.727 -6.711 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.040 -2.465 -6.678 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.144 -2.871 -5.617 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.903 -1.498 -4.777 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.448 -2.263 -4.096 1.00 0.00 H new ATOM 745 N ASP A 54 9.028 1.960 -6.696 1.00 0.00 N ATOM 746 CA ASP A 54 8.570 2.990 -7.621 1.00 0.00 C ATOM 747 C ASP A 54 7.641 2.398 -8.676 1.00 0.00 C ATOM 748 O ASP A 54 6.684 3.042 -9.109 1.00 0.00 O ATOM 749 CB ASP A 54 9.763 3.667 -8.295 1.00 0.00 C ATOM 750 CG ASP A 54 9.449 5.081 -8.745 1.00 0.00 C ATOM 751 OD1 ASP A 54 8.649 5.756 -8.063 1.00 0.00 O ATOM 752 OD2 ASP A 54 10.003 5.511 -9.777 1.00 0.00 O ATOM 0 H ASP A 54 10.034 1.791 -6.718 1.00 0.00 H new ATOM 0 HA ASP A 54 8.015 3.735 -7.051 1.00 0.00 H new ATOM 0 HB2 ASP A 54 10.604 3.688 -7.602 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.074 3.075 -9.156 1.00 0.00 H new ATOM 757 N LYS A 55 7.930 1.168 -9.088 1.00 0.00 N ATOM 758 CA LYS A 55 7.121 0.488 -10.094 1.00 0.00 C ATOM 759 C LYS A 55 5.710 0.233 -9.575 1.00 0.00 C ATOM 760 O LYS A 55 4.734 0.371 -10.313 1.00 0.00 O ATOM 761 CB LYS A 55 7.776 -0.836 -10.493 1.00 0.00 C ATOM 762 CG LYS A 55 6.780 -1.910 -10.894 1.00 0.00 C ATOM 763 CD LYS A 55 7.367 -2.858 -11.927 1.00 0.00 C ATOM 764 CE LYS A 55 6.636 -4.191 -11.939 1.00 0.00 C ATOM 765 NZ LYS A 55 7.505 -5.297 -12.429 1.00 0.00 N ATOM 0 H LYS A 55 8.718 0.621 -8.741 1.00 0.00 H new ATOM 0 HA LYS A 55 7.056 1.133 -10.970 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.460 -0.658 -11.323 1.00 0.00 H new ATOM 0 HB3 LYS A 55 8.375 -1.201 -9.659 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.477 -2.474 -10.012 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.882 -1.442 -11.297 1.00 0.00 H new ATOM 0 HD2 LYS A 55 7.310 -2.402 -12.915 1.00 0.00 H new ATOM 0 HD3 LYS A 55 8.423 -3.023 -11.713 1.00 0.00 H new ATOM 0 HE2 LYS A 55 6.287 -4.422 -10.933 1.00 0.00 H new ATOM 0 HE3 LYS A 55 5.753 -4.115 -12.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 6.969 -6.188 -12.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 7.818 -5.089 -13.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 8.335 -5.387 -11.809 1.00 0.00 H new ATOM 779 N GLU A 56 5.609 -0.137 -8.303 1.00 0.00 N ATOM 780 CA GLU A 56 4.316 -0.410 -7.687 1.00 0.00 C ATOM 781 C GLU A 56 3.412 0.818 -7.753 1.00 0.00 C ATOM 782 O GLU A 56 2.288 0.749 -8.252 1.00 0.00 O ATOM 783 CB GLU A 56 4.500 -0.843 -6.231 1.00 0.00 C ATOM 784 CG GLU A 56 4.658 -2.344 -6.058 1.00 0.00 C ATOM 785 CD GLU A 56 4.587 -2.775 -4.606 1.00 0.00 C ATOM 786 OE1 GLU A 56 3.985 -2.039 -3.796 1.00 0.00 O ATOM 787 OE2 GLU A 56 5.134 -3.849 -4.278 1.00 0.00 O ATOM 0 H GLU A 56 6.407 -0.255 -7.679 1.00 0.00 H new ATOM 0 HA GLU A 56 3.842 -1.220 -8.242 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.378 -0.344 -5.821 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.641 -0.507 -5.650 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.879 -2.855 -6.623 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.614 -2.656 -6.479 1.00 0.00 H new ATOM 794 N VAL A 57 3.910 1.941 -7.246 1.00 0.00 N ATOM 795 CA VAL A 57 3.150 3.184 -7.248 1.00 0.00 C ATOM 796 C VAL A 57 2.725 3.567 -8.661 1.00 0.00 C ATOM 797 O VAL A 57 1.624 4.073 -8.873 1.00 0.00 O ATOM 798 CB VAL A 57 3.963 4.341 -6.637 1.00 0.00 C ATOM 799 CG1 VAL A 57 4.197 4.103 -5.153 1.00 0.00 C ATOM 800 CG2 VAL A 57 5.283 4.510 -7.373 1.00 0.00 C ATOM 0 H VAL A 57 4.838 2.015 -6.828 1.00 0.00 H new ATOM 0 HA VAL A 57 2.263 3.012 -6.639 1.00 0.00 H new ATOM 0 HB VAL A 57 3.391 5.263 -6.747 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.773 4.930 -4.738 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.238 4.035 -4.640 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.748 3.173 -5.016 1.00 0.00 H new ATOM 0 HG21 VAL A 57 5.845 5.332 -6.929 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.863 3.590 -7.296 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.089 4.729 -8.423 1.00 0.00 H new ATOM 810 N ASN A 58 3.607 3.321 -9.625 1.00 0.00 N ATOM 811 CA ASN A 58 3.323 3.640 -11.019 1.00 0.00 C ATOM 812 C ASN A 58 2.172 2.790 -11.549 1.00 0.00 C ATOM 813 O ASN A 58 1.245 3.303 -12.176 1.00 0.00 O ATOM 814 CB ASN A 58 4.571 3.421 -11.878 1.00 0.00 C ATOM 815 CG ASN A 58 5.504 4.616 -11.857 1.00 0.00 C ATOM 816 OD1 ASN A 58 5.073 5.757 -12.021 1.00 0.00 O ATOM 817 ND2 ASN A 58 6.791 4.358 -11.654 1.00 0.00 N ATOM 0 H ASN A 58 4.523 2.902 -9.466 1.00 0.00 H new ATOM 0 HA ASN A 58 3.031 4.689 -11.073 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.105 2.540 -11.521 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.270 3.216 -12.905 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.467 5.122 -11.629 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.104 3.396 -11.523 1.00 0.00 H new ATOM 824 N ASP A 59 2.238 1.489 -11.291 1.00 0.00 N ATOM 825 CA ASP A 59 1.201 0.567 -11.740 1.00 0.00 C ATOM 826 C ASP A 59 -0.186 1.168 -11.533 1.00 0.00 C ATOM 827 O ASP A 59 -0.719 1.195 -10.424 1.00 0.00 O ATOM 828 CB ASP A 59 1.311 -0.762 -10.991 1.00 0.00 C ATOM 829 CG ASP A 59 2.399 -1.655 -11.554 1.00 0.00 C ATOM 830 OD1 ASP A 59 3.494 -1.136 -11.859 1.00 0.00 O ATOM 831 OD2 ASP A 59 2.157 -2.872 -11.688 1.00 0.00 O ATOM 0 H ASP A 59 2.999 1.049 -10.773 1.00 0.00 H new ATOM 0 HA ASP A 59 1.345 0.388 -12.805 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.514 -0.567 -9.938 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.355 -1.284 -11.040 1.00 0.00 H new ATOM 836 N PRO A 60 -0.786 1.663 -12.627 1.00 0.00 N ATOM 837 CA PRO A 60 -2.118 2.273 -12.591 1.00 0.00 C ATOM 838 C PRO A 60 -3.218 1.249 -12.332 1.00 0.00 C ATOM 839 O PRO A 60 -4.267 1.577 -11.778 1.00 0.00 O ATOM 840 CB PRO A 60 -2.269 2.877 -13.989 1.00 0.00 C ATOM 841 CG PRO A 60 -1.368 2.064 -14.853 1.00 0.00 C ATOM 842 CD PRO A 60 -0.209 1.664 -13.981 1.00 0.00 C ATOM 0 HA PRO A 60 -2.211 3.000 -11.785 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.302 2.824 -14.334 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.983 3.929 -13.999 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -1.886 1.187 -15.241 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.028 2.640 -15.714 1.00 0.00 H new ATOM 0 HD2 PRO A 60 0.179 0.682 -14.253 1.00 0.00 H new ATOM 0 HD3 PRO A 60 0.619 2.368 -14.065 1.00 0.00 H new ATOM 850 N ARG A 61 -2.970 0.007 -12.734 1.00 0.00 N ATOM 851 CA ARG A 61 -3.941 -1.065 -12.546 1.00 0.00 C ATOM 852 C ARG A 61 -3.579 -1.919 -11.334 1.00 0.00 C ATOM 853 O ARG A 61 -3.944 -3.093 -11.257 1.00 0.00 O ATOM 854 CB ARG A 61 -4.013 -1.942 -13.797 1.00 0.00 C ATOM 855 CG ARG A 61 -4.299 -1.164 -15.071 1.00 0.00 C ATOM 856 CD ARG A 61 -5.657 -0.481 -15.013 1.00 0.00 C ATOM 857 NE ARG A 61 -5.974 0.213 -16.258 1.00 0.00 N ATOM 858 CZ ARG A 61 -7.200 0.600 -16.591 1.00 0.00 C ATOM 859 NH1 ARG A 61 -8.219 0.364 -15.776 1.00 0.00 N ATOM 860 NH2 ARG A 61 -7.410 1.226 -17.743 1.00 0.00 N ATOM 0 H ARG A 61 -2.106 -0.282 -13.192 1.00 0.00 H new ATOM 0 HA ARG A 61 -4.917 -0.611 -12.372 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -3.069 -2.475 -13.911 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -4.790 -2.694 -13.659 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -3.521 -0.417 -15.225 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.266 -1.839 -15.926 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -6.428 -1.223 -14.805 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.670 0.231 -14.188 1.00 0.00 H new ATOM 0 HE ARG A 61 -5.213 0.411 -16.907 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.063 -0.116 -14.890 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -9.159 0.663 -16.035 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.629 1.410 -18.373 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -8.352 1.523 -17.998 1.00 0.00 H new ATOM 874 N LEU A 62 -2.860 -1.322 -10.390 1.00 0.00 N ATOM 875 CA LEU A 62 -2.449 -2.027 -9.181 1.00 0.00 C ATOM 876 C LEU A 62 -3.257 -1.559 -7.975 1.00 0.00 C ATOM 877 O LEU A 62 -3.491 -0.363 -7.797 1.00 0.00 O ATOM 878 CB LEU A 62 -0.956 -1.810 -8.923 1.00 0.00 C ATOM 879 CG LEU A 62 -0.464 -2.139 -7.514 1.00 0.00 C ATOM 880 CD1 LEU A 62 -0.554 -3.635 -7.253 1.00 0.00 C ATOM 881 CD2 LEU A 62 0.963 -1.648 -7.319 1.00 0.00 C ATOM 0 H LEU A 62 -2.550 -0.352 -10.438 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.636 -3.090 -9.330 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.393 -2.416 -9.633 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.719 -0.767 -9.135 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.105 -1.626 -6.797 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.199 -3.850 -6.245 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.590 -3.960 -7.350 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.063 -4.168 -7.976 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.297 -1.891 -6.310 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.617 -2.133 -8.044 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.999 -0.568 -7.463 1.00 0.00 H new ATOM 893 N VAL A 63 -3.681 -2.509 -7.148 1.00 0.00 N ATOM 894 CA VAL A 63 -4.461 -2.194 -5.957 1.00 0.00 C ATOM 895 C VAL A 63 -3.580 -2.177 -4.712 1.00 0.00 C ATOM 896 O VAL A 63 -3.230 -3.227 -4.173 1.00 0.00 O ATOM 897 CB VAL A 63 -5.603 -3.206 -5.750 1.00 0.00 C ATOM 898 CG1 VAL A 63 -5.055 -4.623 -5.675 1.00 0.00 C ATOM 899 CG2 VAL A 63 -6.396 -2.865 -4.497 1.00 0.00 C ATOM 0 H VAL A 63 -3.497 -3.504 -7.281 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.887 -1.203 -6.111 1.00 0.00 H new ATOM 0 HB VAL A 63 -6.276 -3.148 -6.606 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -5.877 -5.324 -5.529 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -4.536 -4.862 -6.603 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -4.359 -4.700 -4.840 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -7.199 -3.590 -4.366 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.736 -2.894 -3.630 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -6.822 -1.866 -4.596 1.00 0.00 H new ATOM 909 N TRP A 64 -3.227 -0.979 -4.261 1.00 0.00 N ATOM 910 CA TRP A 64 -2.387 -0.825 -3.078 1.00 0.00 C ATOM 911 C TRP A 64 -3.236 -0.753 -1.814 1.00 0.00 C ATOM 912 O TRP A 64 -4.227 -0.024 -1.760 1.00 0.00 O ATOM 913 CB TRP A 64 -1.524 0.432 -3.200 1.00 0.00 C ATOM 914 CG TRP A 64 -0.346 0.436 -2.274 1.00 0.00 C ATOM 915 CD1 TRP A 64 0.824 -0.248 -2.433 1.00 0.00 C ATOM 916 CD2 TRP A 64 -0.227 1.158 -1.043 1.00 0.00 C ATOM 917 NE1 TRP A 64 1.665 0.005 -1.376 1.00 0.00 N ATOM 918 CE2 TRP A 64 1.044 0.865 -0.510 1.00 0.00 C ATOM 919 CE3 TRP A 64 -1.068 2.026 -0.341 1.00 0.00 C ATOM 920 CZ2 TRP A 64 1.489 1.408 0.692 1.00 0.00 C ATOM 921 CZ3 TRP A 64 -0.624 2.563 0.852 1.00 0.00 C ATOM 922 CH2 TRP A 64 0.645 2.254 1.359 1.00 0.00 C ATOM 0 H TRP A 64 -3.509 -0.100 -4.696 1.00 0.00 H new ATOM 0 HA TRP A 64 -1.737 -1.697 -3.008 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -1.170 0.523 -4.227 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -2.140 1.308 -2.997 1.00 0.00 H new ATOM 0 HD1 TRP A 64 1.055 -0.894 -3.267 1.00 0.00 H new ATOM 0 HE1 TRP A 64 2.600 -0.385 -1.256 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -2.047 2.272 -0.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.467 1.170 1.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -1.267 3.233 1.404 1.00 0.00 H new ATOM 0 HH2 TRP A 64 0.963 2.692 2.294 1.00 0.00 H new ATOM 933 N TYR A 65 -2.842 -1.513 -0.798 1.00 0.00 N ATOM 934 CA TYR A 65 -3.569 -1.537 0.466 1.00 0.00 C ATOM 935 C TYR A 65 -2.609 -1.433 1.648 1.00 0.00 C ATOM 936 O TYR A 65 -1.758 -2.299 1.850 1.00 0.00 O ATOM 937 CB TYR A 65 -4.397 -2.817 0.578 1.00 0.00 C ATOM 938 CG TYR A 65 -5.712 -2.755 -0.165 1.00 0.00 C ATOM 939 CD1 TYR A 65 -6.562 -1.666 -0.024 1.00 0.00 C ATOM 940 CD2 TYR A 65 -6.104 -3.786 -1.011 1.00 0.00 C ATOM 941 CE1 TYR A 65 -7.765 -1.605 -0.701 1.00 0.00 C ATOM 942 CE2 TYR A 65 -7.304 -3.734 -1.693 1.00 0.00 C ATOM 943 CZ TYR A 65 -8.131 -2.641 -1.534 1.00 0.00 C ATOM 944 OH TYR A 65 -9.328 -2.584 -2.211 1.00 0.00 O ATOM 0 H TYR A 65 -2.023 -2.121 -0.825 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.238 -0.677 0.488 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.812 -3.653 0.195 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.593 -3.022 1.630 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -6.278 -0.852 0.626 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -5.459 -4.643 -1.137 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.415 -0.751 -0.578 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -7.593 -4.544 -2.347 1.00 0.00 H new ATOM 0 HH TYR A 65 -9.435 -3.392 -2.756 1.00 0.00 H new ATOM 954 N CYS A 66 -2.753 -0.365 2.426 1.00 0.00 N ATOM 955 CA CYS A 66 -1.902 -0.145 3.588 1.00 0.00 C ATOM 956 C CYS A 66 -2.139 -1.218 4.648 1.00 0.00 C ATOM 957 O CYS A 66 -3.265 -1.678 4.838 1.00 0.00 O ATOM 958 CB CYS A 66 -2.162 1.241 4.182 1.00 0.00 C ATOM 959 SG CYS A 66 -3.712 1.364 5.131 1.00 0.00 S ATOM 0 H CYS A 66 -3.452 0.362 2.272 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.863 -0.204 3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -1.329 1.508 4.832 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.184 1.973 3.374 1.00 0.00 H new ATOM 0 HG CYS A 66 -4.395 2.390 4.716 1.00 0.00 H new ATOM 964 N ALA A 67 -1.072 -1.610 5.335 1.00 0.00 N ATOM 965 CA ALA A 67 -1.164 -2.626 6.376 1.00 0.00 C ATOM 966 C ALA A 67 -2.439 -2.457 7.196 1.00 0.00 C ATOM 967 O ALA A 67 -3.242 -3.382 7.309 1.00 0.00 O ATOM 968 CB ALA A 67 0.059 -2.568 7.280 1.00 0.00 C ATOM 0 H ALA A 67 -0.133 -1.239 5.190 1.00 0.00 H new ATOM 0 HA ALA A 67 -1.200 -3.603 5.894 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.023 -3.332 8.053 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.957 -2.745 6.689 1.00 0.00 H new ATOM 0 HB3 ALA A 67 0.120 -1.585 7.747 1.00 0.00 H new ATOM 974 N ARG A 68 -2.616 -1.270 7.767 1.00 0.00 N ATOM 975 CA ARG A 68 -3.793 -0.981 8.579 1.00 0.00 C ATOM 976 C ARG A 68 -5.024 -1.692 8.024 1.00 0.00 C ATOM 977 O ARG A 68 -5.860 -2.189 8.779 1.00 0.00 O ATOM 978 CB ARG A 68 -4.043 0.527 8.634 1.00 0.00 C ATOM 979 CG ARG A 68 -3.342 1.219 9.791 1.00 0.00 C ATOM 980 CD ARG A 68 -4.158 1.126 11.072 1.00 0.00 C ATOM 981 NE ARG A 68 -3.486 1.772 12.196 1.00 0.00 N ATOM 982 CZ ARG A 68 -4.118 2.194 13.285 1.00 0.00 C ATOM 983 NH1 ARG A 68 -5.430 2.038 13.397 1.00 0.00 N ATOM 984 NH2 ARG A 68 -3.438 2.773 14.267 1.00 0.00 N ATOM 0 H ARG A 68 -1.960 -0.493 7.683 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.607 -1.348 9.588 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -3.711 0.976 7.698 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -5.115 0.706 8.710 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -2.363 0.766 9.948 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -3.172 2.266 9.541 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -5.132 1.590 10.916 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -4.339 0.078 11.311 1.00 0.00 H new ATOM 0 HE ARG A 68 -2.476 1.906 12.142 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -5.957 1.593 12.645 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -5.913 2.363 14.235 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -2.429 2.894 14.186 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -3.925 3.097 15.103 1.00 0.00 H new ATOM 998 N CYS A 69 -5.128 -1.737 6.700 1.00 0.00 N ATOM 999 CA CYS A 69 -6.257 -2.385 6.043 1.00 0.00 C ATOM 1000 C CYS A 69 -5.978 -3.869 5.822 1.00 0.00 C ATOM 1001 O CYS A 69 -6.790 -4.725 6.176 1.00 0.00 O ATOM 1002 CB CYS A 69 -6.554 -1.706 4.704 1.00 0.00 C ATOM 1003 SG CYS A 69 -7.167 0.003 4.858 1.00 0.00 S ATOM 0 H CYS A 69 -4.444 -1.332 6.061 1.00 0.00 H new ATOM 0 HA CYS A 69 -7.127 -2.289 6.692 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.646 -1.702 4.101 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -7.293 -2.299 4.164 1.00 0.00 H new ATOM 0 HG CYS A 69 -6.160 0.816 4.983 1.00 0.00 H new ATOM 1008 N THR A 70 -4.823 -4.167 5.234 1.00 0.00 N ATOM 1009 CA THR A 70 -4.437 -5.547 4.964 1.00 0.00 C ATOM 1010 C THR A 70 -4.690 -6.435 6.176 1.00 0.00 C ATOM 1011 O THR A 70 -5.186 -7.554 6.044 1.00 0.00 O ATOM 1012 CB THR A 70 -2.951 -5.647 4.570 1.00 0.00 C ATOM 1013 OG1 THR A 70 -2.672 -4.758 3.482 1.00 0.00 O ATOM 1014 CG2 THR A 70 -2.592 -7.071 4.173 1.00 0.00 C ATOM 0 H THR A 70 -4.139 -3.472 4.936 1.00 0.00 H new ATOM 0 HA THR A 70 -5.050 -5.890 4.131 1.00 0.00 H new ATOM 0 HB THR A 70 -2.348 -5.364 5.433 1.00 0.00 H new ATOM 0 HG1 THR A 70 -1.725 -4.826 3.238 1.00 0.00 H new ATOM 0 HG21 THR A 70 -1.538 -7.118 3.899 1.00 0.00 H new ATOM 0 HG22 THR A 70 -2.778 -7.741 5.013 1.00 0.00 H new ATOM 0 HG23 THR A 70 -3.202 -7.376 3.323 1.00 0.00 H new