USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 372 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 96 CYS SG : rot 153:sc= -0.813 USER MOD Set 1.2: A 98 HIS : no HE2:sc= -0.286 K(o=-3.4,f=-4) USER MOD Set 1.3: A 115 CYS SG : rot 43:sc= 0.702 USER MOD Set 1.4: A 118 CYS SG : rot -56:sc= -3.01! USER MOD Set 2.1: A 78 CYS SG : rot 110:sc= 0.205 USER MOD Set 2.2: A 81 CYS SG : rot -62:sc= -0.829 USER MOD Set 2.3: A 101 HIS : no HE2:sc= -3.13 K(o=-5.3,f=-7.1!) USER MOD Set 2.4: A 104 CYS SG : rot -174:sc= -1.58 USER MOD Single : A 86 LYS NZ :NH3+ 155:sc= 0.67 (180deg=0.163) USER MOD Single : A 94 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0204) USER MOD Single : A 107 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 LYS NZ :NH3+ -143:sc= 0 (180deg=-1.04) USER MOD Single : A 119 ASN : amide:sc= -4.74! C(o=-4.7!,f=-4.3!) USER MOD Single : A 120 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -10.346 -0.903 -1.363 1.00 0.00 N ATOM 226 CA LEU A 77 -9.894 -0.627 -0.004 1.00 0.00 C ATOM 227 C LEU A 77 -8.526 -1.252 0.251 1.00 0.00 C ATOM 228 O LEU A 77 -8.193 -2.295 -0.312 1.00 0.00 O ATOM 229 CB LEU A 77 -10.908 -1.159 1.010 1.00 0.00 C ATOM 230 CG LEU A 77 -12.309 -0.552 0.939 1.00 0.00 C ATOM 231 CD1 LEU A 77 -13.200 -1.372 0.019 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.920 -0.457 2.330 1.00 0.00 C ATOM 0 HA LEU A 77 -9.807 0.453 0.112 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.994 -2.237 0.876 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.512 -0.992 2.012 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.228 0.455 0.530 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -14.193 -0.925 -0.019 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.771 -1.389 -0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -13.275 -2.391 0.399 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.917 -0.023 2.260 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.988 -1.454 2.766 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -12.293 0.173 2.961 1.00 0.00 H new ATOM 244 N CYS A 78 -7.738 -0.609 1.106 1.00 0.00 N ATOM 245 CA CYS A 78 -6.407 -1.102 1.439 1.00 0.00 C ATOM 246 C CYS A 78 -6.464 -2.555 1.900 1.00 0.00 C ATOM 247 O CYS A 78 -7.536 -3.082 2.194 1.00 0.00 O ATOM 248 CB CYS A 78 -5.777 -0.234 2.531 1.00 0.00 C ATOM 249 SG CYS A 78 -3.987 -0.495 2.749 1.00 0.00 S ATOM 0 H CYS A 78 -7.998 0.255 1.581 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.792 -1.048 0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -5.954 0.815 2.293 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.281 -0.436 3.476 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.341 0.551 2.327 1.00 0.00 H new ATOM 254 N ALA A 79 -5.302 -3.198 1.959 1.00 0.00 N ATOM 255 CA ALA A 79 -5.219 -4.589 2.385 1.00 0.00 C ATOM 256 C ALA A 79 -4.440 -4.718 3.690 1.00 0.00 C ATOM 257 O ALA A 79 -4.718 -5.596 4.506 1.00 0.00 O ATOM 258 CB ALA A 79 -4.576 -5.437 1.298 1.00 0.00 C ATOM 0 H ALA A 79 -4.405 -2.777 1.717 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.232 -4.950 2.560 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.521 -6.474 1.630 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.175 -5.379 0.389 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.571 -5.067 1.095 1.00 0.00 H new ATOM 264 N VAL A 80 -3.462 -3.838 3.879 1.00 0.00 N ATOM 265 CA VAL A 80 -2.643 -3.853 5.085 1.00 0.00 C ATOM 266 C VAL A 80 -3.442 -3.392 6.299 1.00 0.00 C ATOM 267 O VAL A 80 -3.508 -4.087 7.313 1.00 0.00 O ATOM 268 CB VAL A 80 -1.401 -2.955 4.931 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.608 -2.913 6.229 1.00 0.00 C ATOM 270 CG2 VAL A 80 -0.532 -3.442 3.781 1.00 0.00 C ATOM 0 H VAL A 80 -3.218 -3.106 3.212 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.321 -4.884 5.236 1.00 0.00 H new ATOM 0 HB VAL A 80 -1.732 -1.942 4.703 1.00 0.00 H new ATOM 0 HG11 VAL A 80 0.266 -2.274 6.101 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.236 -2.514 7.026 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.285 -3.921 6.491 1.00 0.00 H new ATOM 0 HG21 VAL A 80 0.341 -2.796 3.686 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.208 -4.464 3.977 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.106 -3.415 2.855 1.00 0.00 H new ATOM 280 N CYS A 81 -4.049 -2.215 6.188 1.00 0.00 N ATOM 281 CA CYS A 81 -4.845 -1.659 7.276 1.00 0.00 C ATOM 282 C CYS A 81 -6.324 -1.984 7.088 1.00 0.00 C ATOM 283 O CYS A 81 -7.094 -2.004 8.050 1.00 0.00 O ATOM 284 CB CYS A 81 -4.650 -0.144 7.356 1.00 0.00 C ATOM 285 SG CYS A 81 -5.395 0.776 5.972 1.00 0.00 S ATOM 0 H CYS A 81 -4.005 -1.628 5.355 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.507 -2.111 8.208 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.078 0.218 8.291 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.582 0.073 7.389 1.00 0.00 H new ATOM 0 HG CYS A 81 -4.832 0.414 4.857 1.00 0.00 H new ATOM 290 N LEU A 82 -6.715 -2.237 5.844 1.00 0.00 N ATOM 291 CA LEU A 82 -8.102 -2.561 5.529 1.00 0.00 C ATOM 292 C LEU A 82 -9.014 -1.367 5.794 1.00 0.00 C ATOM 293 O LEU A 82 -10.071 -1.507 6.408 1.00 0.00 O ATOM 294 CB LEU A 82 -8.565 -3.764 6.352 1.00 0.00 C ATOM 295 CG LEU A 82 -7.646 -4.986 6.330 1.00 0.00 C ATOM 296 CD1 LEU A 82 -7.857 -5.835 7.574 1.00 0.00 C ATOM 297 CD2 LEU A 82 -7.883 -5.810 5.073 1.00 0.00 C ATOM 0 H LEU A 82 -6.091 -2.224 5.037 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.159 -2.810 4.469 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.688 -3.445 7.387 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -9.549 -4.067 5.993 1.00 0.00 H new ATOM 0 HG LEU A 82 -6.613 -4.639 6.323 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -7.195 -6.700 7.541 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -7.635 -5.242 8.461 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -8.893 -6.172 7.613 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -7.220 -6.675 5.075 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -8.919 -6.147 5.049 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -7.679 -5.199 4.194 1.00 0.00 H new ATOM 309 N GLU A 83 -8.598 -0.195 5.326 1.00 0.00 N ATOM 310 CA GLU A 83 -9.378 1.023 5.512 1.00 0.00 C ATOM 311 C GLU A 83 -9.570 1.754 4.187 1.00 0.00 C ATOM 312 O GLU A 83 -8.638 1.875 3.392 1.00 0.00 O ATOM 313 CB GLU A 83 -8.693 1.945 6.522 1.00 0.00 C ATOM 314 CG GLU A 83 -8.755 1.436 7.952 1.00 0.00 C ATOM 315 CD GLU A 83 -8.073 2.369 8.934 1.00 0.00 C ATOM 316 OE1 GLU A 83 -6.826 2.427 8.927 1.00 0.00 O ATOM 317 OE2 GLU A 83 -8.786 3.040 9.709 1.00 0.00 O ATOM 0 H GLU A 83 -7.725 -0.063 4.815 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.358 0.741 5.896 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.649 2.072 6.236 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.158 2.930 6.476 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -9.798 1.308 8.243 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -8.286 0.453 8.005 1.00 0.00 H new ATOM 324 N ASP A 84 -10.785 2.240 3.957 1.00 0.00 N ATOM 325 CA ASP A 84 -11.100 2.960 2.728 1.00 0.00 C ATOM 326 C ASP A 84 -9.970 3.912 2.351 1.00 0.00 C ATOM 327 O ASP A 84 -9.294 4.465 3.219 1.00 0.00 O ATOM 328 CB ASP A 84 -12.407 3.739 2.890 1.00 0.00 C ATOM 329 CG ASP A 84 -12.452 4.980 2.021 1.00 0.00 C ATOM 330 OD1 ASP A 84 -11.597 5.870 2.212 1.00 0.00 O ATOM 331 OD2 ASP A 84 -13.342 5.061 1.149 1.00 0.00 O ATOM 0 H ASP A 84 -11.568 2.149 4.605 1.00 0.00 H new ATOM 0 HA ASP A 84 -11.217 2.230 1.928 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -13.246 3.091 2.637 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -12.529 4.026 3.935 1.00 0.00 H new ATOM 336 N PHE A 85 -9.769 4.098 1.051 1.00 0.00 N ATOM 337 CA PHE A 85 -8.718 4.981 0.558 1.00 0.00 C ATOM 338 C PHE A 85 -9.266 6.380 0.289 1.00 0.00 C ATOM 339 O PHE A 85 -10.332 6.539 -0.306 1.00 0.00 O ATOM 340 CB PHE A 85 -8.099 4.410 -0.719 1.00 0.00 C ATOM 341 CG PHE A 85 -7.089 3.328 -0.463 1.00 0.00 C ATOM 342 CD1 PHE A 85 -5.898 3.613 0.186 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.330 2.026 -0.871 1.00 0.00 C ATOM 344 CE1 PHE A 85 -4.967 2.619 0.423 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.403 1.028 -0.636 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.219 1.326 0.011 1.00 0.00 C ATOM 0 H PHE A 85 -10.320 3.649 0.319 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.948 5.052 1.326 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -8.893 4.013 -1.352 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -7.622 5.217 -1.275 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.695 4.623 0.510 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -8.253 1.788 -1.379 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.043 2.854 0.930 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -6.604 0.017 -0.958 1.00 0.00 H new ATOM 0 HZ PHE A 85 -4.492 0.549 0.194 1.00 0.00 H new ATOM 356 N LYS A 86 -8.529 7.393 0.732 1.00 0.00 N ATOM 357 CA LYS A 86 -8.937 8.779 0.540 1.00 0.00 C ATOM 358 C LYS A 86 -7.897 9.546 -0.269 1.00 0.00 C ATOM 359 O LYS A 86 -6.708 9.226 -0.259 1.00 0.00 O ATOM 360 CB LYS A 86 -9.151 9.462 1.893 1.00 0.00 C ATOM 361 CG LYS A 86 -10.130 8.730 2.796 1.00 0.00 C ATOM 362 CD LYS A 86 -11.557 9.200 2.568 1.00 0.00 C ATOM 363 CE LYS A 86 -12.396 9.066 3.829 1.00 0.00 C ATOM 364 NZ LYS A 86 -13.043 7.728 3.925 1.00 0.00 N ATOM 0 H LYS A 86 -7.645 7.279 1.227 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.876 8.781 -0.014 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -8.192 9.546 2.404 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -9.513 10.476 1.725 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -10.065 7.658 2.611 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -9.855 8.891 3.838 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -11.551 10.240 2.243 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -12.009 8.618 1.765 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -11.766 9.228 4.703 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -13.162 9.841 3.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -13.237 7.507 4.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -13.936 7.735 3.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -12.408 7.006 3.528 1.00 0.00 H new ATOM 378 N PRO A 87 -8.351 10.584 -0.987 1.00 0.00 N ATOM 379 CA PRO A 87 -7.475 11.420 -1.813 1.00 0.00 C ATOM 380 C PRO A 87 -6.538 12.283 -0.975 1.00 0.00 C ATOM 381 O PRO A 87 -5.404 12.551 -1.373 1.00 0.00 O ATOM 382 CB PRO A 87 -8.455 12.298 -2.594 1.00 0.00 C ATOM 383 CG PRO A 87 -9.676 12.354 -1.742 1.00 0.00 C ATOM 384 CD PRO A 87 -9.756 11.023 -1.046 1.00 0.00 C ATOM 0 HA PRO A 87 -6.820 10.822 -2.446 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -8.045 13.294 -2.764 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.675 11.872 -3.573 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.612 13.169 -1.021 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.566 12.533 -2.346 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -10.190 11.116 -0.051 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -10.375 10.317 -1.599 1.00 0.00 H new ATOM 392 N ARG A 88 -7.018 12.714 0.186 1.00 0.00 N ATOM 393 CA ARG A 88 -6.223 13.548 1.080 1.00 0.00 C ATOM 394 C ARG A 88 -4.838 12.944 1.297 1.00 0.00 C ATOM 395 O ARG A 88 -3.838 13.660 1.339 1.00 0.00 O ATOM 396 CB ARG A 88 -6.935 13.716 2.423 1.00 0.00 C ATOM 397 CG ARG A 88 -8.182 14.581 2.347 1.00 0.00 C ATOM 398 CD ARG A 88 -9.046 14.423 3.588 1.00 0.00 C ATOM 399 NE ARG A 88 -9.508 13.048 3.762 1.00 0.00 N ATOM 400 CZ ARG A 88 -10.418 12.686 4.659 1.00 0.00 C ATOM 401 NH1 ARG A 88 -10.961 13.593 5.460 1.00 0.00 N ATOM 402 NH2 ARG A 88 -10.787 11.415 4.756 1.00 0.00 N ATOM 0 H ARG A 88 -7.954 12.500 0.530 1.00 0.00 H new ATOM 0 HA ARG A 88 -6.105 14.527 0.615 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -7.208 12.732 2.805 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -6.241 14.155 3.140 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -7.895 15.626 2.233 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -8.760 14.311 1.463 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -8.478 14.728 4.467 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -9.906 15.088 3.518 1.00 0.00 H new ATOM 0 HE ARG A 88 -9.110 12.326 3.161 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -10.680 14.571 5.388 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -11.660 13.313 6.148 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -10.372 10.715 4.141 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -11.486 11.138 5.445 1.00 0.00 H new ATOM 416 N ASP A 89 -4.789 11.624 1.436 1.00 0.00 N ATOM 417 CA ASP A 89 -3.528 10.923 1.649 1.00 0.00 C ATOM 418 C ASP A 89 -2.963 10.408 0.329 1.00 0.00 C ATOM 419 O ASP A 89 -3.681 9.815 -0.474 1.00 0.00 O ATOM 420 CB ASP A 89 -3.724 9.760 2.623 1.00 0.00 C ATOM 421 CG ASP A 89 -2.427 9.330 3.279 1.00 0.00 C ATOM 422 OD1 ASP A 89 -1.505 8.909 2.551 1.00 0.00 O ATOM 423 OD2 ASP A 89 -2.335 9.413 4.522 1.00 0.00 O ATOM 0 H ASP A 89 -5.608 11.017 1.405 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.816 11.629 2.077 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.438 10.051 3.393 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -4.157 8.913 2.091 1.00 0.00 H new ATOM 428 N GLU A 90 -1.672 10.641 0.113 1.00 0.00 N ATOM 429 CA GLU A 90 -1.012 10.202 -1.110 1.00 0.00 C ATOM 430 C GLU A 90 -1.092 8.686 -1.258 1.00 0.00 C ATOM 431 O GLU A 90 -0.835 7.944 -0.309 1.00 0.00 O ATOM 432 CB GLU A 90 0.452 10.649 -1.115 1.00 0.00 C ATOM 433 CG GLU A 90 0.999 10.926 -2.506 1.00 0.00 C ATOM 434 CD GLU A 90 2.305 11.695 -2.476 1.00 0.00 C ATOM 435 OE1 GLU A 90 2.264 12.925 -2.262 1.00 0.00 O ATOM 436 OE2 GLU A 90 3.368 11.068 -2.667 1.00 0.00 O ATOM 0 H GLU A 90 -1.063 11.131 0.769 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.527 10.660 -1.954 1.00 0.00 H new ATOM 0 HB2 GLU A 90 0.550 11.550 -0.509 1.00 0.00 H new ATOM 0 HB3 GLU A 90 1.060 9.878 -0.641 1.00 0.00 H new ATOM 0 HG2 GLU A 90 1.150 9.981 -3.028 1.00 0.00 H new ATOM 0 HG3 GLU A 90 0.262 11.491 -3.076 1.00 0.00 H new ATOM 443 N LEU A 91 -1.451 8.232 -2.453 1.00 0.00 N ATOM 444 CA LEU A 91 -1.567 6.803 -2.727 1.00 0.00 C ATOM 445 C LEU A 91 -0.408 6.319 -3.593 1.00 0.00 C ATOM 446 O LEU A 91 -0.153 6.863 -4.666 1.00 0.00 O ATOM 447 CB LEU A 91 -2.897 6.502 -3.420 1.00 0.00 C ATOM 448 CG LEU A 91 -4.158 6.917 -2.661 1.00 0.00 C ATOM 449 CD1 LEU A 91 -5.372 6.865 -3.575 1.00 0.00 C ATOM 450 CD2 LEU A 91 -4.365 6.028 -1.444 1.00 0.00 C ATOM 0 H LEU A 91 -1.667 8.832 -3.249 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.532 6.272 -1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.900 7.001 -4.389 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -2.949 5.430 -3.613 1.00 0.00 H new ATOM 0 HG LEU A 91 -4.031 7.944 -2.318 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -6.260 7.163 -3.018 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -5.225 7.545 -4.414 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.503 5.850 -3.949 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -5.267 6.338 -0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -4.470 4.991 -1.764 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -3.506 6.117 -0.778 1.00 0.00 H new ATOM 462 N GLY A 92 0.289 5.291 -3.118 1.00 0.00 N ATOM 463 CA GLY A 92 1.411 4.750 -3.863 1.00 0.00 C ATOM 464 C GLY A 92 1.017 3.568 -4.727 1.00 0.00 C ATOM 465 O GLY A 92 0.533 2.555 -4.222 1.00 0.00 O ATOM 0 H GLY A 92 0.097 4.824 -2.232 1.00 0.00 H new ATOM 0 HA2 GLY A 92 1.835 5.531 -4.493 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.191 4.443 -3.167 1.00 0.00 H new ATOM 469 N ILE A 93 1.223 3.698 -6.033 1.00 0.00 N ATOM 470 CA ILE A 93 0.886 2.633 -6.969 1.00 0.00 C ATOM 471 C ILE A 93 2.061 1.681 -7.166 1.00 0.00 C ATOM 472 O ILE A 93 3.211 2.111 -7.261 1.00 0.00 O ATOM 473 CB ILE A 93 0.463 3.199 -8.337 1.00 0.00 C ATOM 474 CG1 ILE A 93 -0.752 4.116 -8.181 1.00 0.00 C ATOM 475 CG2 ILE A 93 0.157 2.067 -9.307 1.00 0.00 C ATOM 476 CD1 ILE A 93 -0.389 5.565 -7.944 1.00 0.00 C ATOM 0 H ILE A 93 1.622 4.531 -6.467 1.00 0.00 H new ATOM 0 HA ILE A 93 0.048 2.086 -6.536 1.00 0.00 H new ATOM 0 HB ILE A 93 1.288 3.786 -8.741 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -1.367 4.046 -9.078 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.360 3.761 -7.349 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -0.141 2.483 -10.270 1.00 0.00 H new ATOM 0 HG22 ILE A 93 1.046 1.450 -9.438 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -0.654 1.456 -8.909 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -1.299 6.156 -7.843 1.00 0.00 H new ATOM 0 HD12 ILE A 93 0.201 5.648 -7.031 1.00 0.00 H new ATOM 0 HD13 ILE A 93 0.193 5.937 -8.787 1.00 0.00 H new ATOM 488 N CYS A 94 1.764 0.388 -7.229 1.00 0.00 N ATOM 489 CA CYS A 94 2.796 -0.625 -7.416 1.00 0.00 C ATOM 490 C CYS A 94 2.788 -1.152 -8.848 1.00 0.00 C ATOM 491 O CYS A 94 1.814 -0.999 -9.586 1.00 0.00 O ATOM 492 CB CYS A 94 2.591 -1.780 -6.434 1.00 0.00 C ATOM 493 SG CYS A 94 3.454 -1.572 -4.860 1.00 0.00 S ATOM 0 H CYS A 94 0.817 0.016 -7.153 1.00 0.00 H new ATOM 0 HA CYS A 94 3.764 -0.162 -7.224 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.524 -1.892 -6.239 1.00 0.00 H new ATOM 0 HB3 CYS A 94 2.929 -2.705 -6.902 1.00 0.00 H new ATOM 0 HG CYS A 94 3.218 -2.598 -4.097 1.00 0.00 H new ATOM 499 N PRO A 95 3.898 -1.786 -9.252 1.00 0.00 N ATOM 500 CA PRO A 95 4.044 -2.346 -10.598 1.00 0.00 C ATOM 501 C PRO A 95 3.152 -3.563 -10.820 1.00 0.00 C ATOM 502 O PRO A 95 3.173 -4.175 -11.888 1.00 0.00 O ATOM 503 CB PRO A 95 5.520 -2.748 -10.657 1.00 0.00 C ATOM 504 CG PRO A 95 5.908 -2.976 -9.237 1.00 0.00 C ATOM 505 CD PRO A 95 5.097 -2.004 -8.425 1.00 0.00 C ATOM 0 HA PRO A 95 3.750 -1.634 -11.369 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.661 -3.648 -11.255 1.00 0.00 H new ATOM 0 HB3 PRO A 95 6.126 -1.964 -11.112 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.702 -4.003 -8.936 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.976 -2.810 -9.093 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.842 -2.412 -7.447 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.640 -1.075 -8.251 1.00 0.00 H new ATOM 513 N CYS A 96 2.368 -3.909 -9.804 1.00 0.00 N ATOM 514 CA CYS A 96 1.468 -5.052 -9.886 1.00 0.00 C ATOM 515 C CYS A 96 0.011 -4.597 -9.907 1.00 0.00 C ATOM 516 O CYS A 96 -0.879 -5.307 -9.439 1.00 0.00 O ATOM 517 CB CYS A 96 1.702 -5.998 -8.707 1.00 0.00 C ATOM 518 SG CYS A 96 1.542 -5.206 -7.075 1.00 0.00 S ATOM 0 H CYS A 96 2.338 -3.413 -8.913 1.00 0.00 H new ATOM 0 HA CYS A 96 1.678 -5.582 -10.815 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.992 -6.822 -8.770 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.699 -6.429 -8.793 1.00 0.00 H new ATOM 0 HG CYS A 96 1.183 -6.093 -6.195 1.00 0.00 H new ATOM 523 N LYS A 97 -0.224 -3.409 -10.452 1.00 0.00 N ATOM 524 CA LYS A 97 -1.571 -2.858 -10.536 1.00 0.00 C ATOM 525 C LYS A 97 -2.251 -2.873 -9.170 1.00 0.00 C ATOM 526 O LYS A 97 -3.408 -3.274 -9.046 1.00 0.00 O ATOM 527 CB LYS A 97 -2.407 -3.652 -11.542 1.00 0.00 C ATOM 528 CG LYS A 97 -1.815 -3.676 -12.940 1.00 0.00 C ATOM 529 CD LYS A 97 -2.205 -2.439 -13.733 1.00 0.00 C ATOM 530 CE LYS A 97 -1.374 -2.303 -14.999 1.00 0.00 C ATOM 531 NZ LYS A 97 -1.564 -0.976 -15.647 1.00 0.00 N ATOM 0 H LYS A 97 0.502 -2.808 -10.843 1.00 0.00 H new ATOM 0 HA LYS A 97 -1.494 -1.824 -10.873 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.514 -4.676 -11.184 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.408 -3.224 -11.588 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -0.729 -3.740 -12.875 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -2.156 -4.568 -13.465 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -3.262 -2.491 -13.994 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -2.074 -1.552 -13.113 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -0.320 -2.442 -14.758 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -1.648 -3.092 -15.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -0.981 -0.923 -16.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -2.565 -0.853 -15.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -1.279 -0.224 -14.988 1.00 0.00 H new ATOM 545 N HIS A 98 -1.525 -2.431 -8.148 1.00 0.00 N ATOM 546 CA HIS A 98 -2.059 -2.392 -6.791 1.00 0.00 C ATOM 547 C HIS A 98 -1.621 -1.119 -6.072 1.00 0.00 C ATOM 548 O HIS A 98 -0.460 -0.719 -6.150 1.00 0.00 O ATOM 549 CB HIS A 98 -1.602 -3.620 -6.005 1.00 0.00 C ATOM 550 CG HIS A 98 -2.381 -4.859 -6.322 1.00 0.00 C ATOM 551 ND1 HIS A 98 -1.797 -6.100 -6.461 1.00 0.00 N ATOM 552 CD2 HIS A 98 -3.706 -5.043 -6.526 1.00 0.00 C ATOM 553 CE1 HIS A 98 -2.729 -6.994 -6.739 1.00 0.00 C ATOM 554 NE2 HIS A 98 -3.897 -6.379 -6.784 1.00 0.00 N ATOM 0 H HIS A 98 -0.566 -2.095 -8.234 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.147 -2.396 -6.854 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.547 -3.801 -6.212 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.687 -3.411 -4.939 1.00 0.00 H new ATOM 0 HD1 HIS A 98 -0.801 -6.297 -6.364 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -4.471 -4.281 -6.492 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -2.564 -8.049 -6.902 1.00 0.00 H new ATOM 562 N ALA A 99 -2.559 -0.489 -5.371 1.00 0.00 N ATOM 563 CA ALA A 99 -2.269 0.736 -4.637 1.00 0.00 C ATOM 564 C ALA A 99 -2.386 0.516 -3.133 1.00 0.00 C ATOM 565 O ALA A 99 -3.239 -0.244 -2.671 1.00 0.00 O ATOM 566 CB ALA A 99 -3.202 1.852 -5.083 1.00 0.00 C ATOM 0 H ALA A 99 -3.525 -0.807 -5.296 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.242 1.027 -4.856 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -2.974 2.761 -4.526 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -3.066 2.035 -6.149 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.235 1.560 -4.894 1.00 0.00 H new ATOM 572 N PHE A 100 -1.525 1.183 -2.373 1.00 0.00 N ATOM 573 CA PHE A 100 -1.531 1.059 -0.920 1.00 0.00 C ATOM 574 C PHE A 100 -1.119 2.371 -0.259 1.00 0.00 C ATOM 575 O PHE A 100 -0.423 3.190 -0.861 1.00 0.00 O ATOM 576 CB PHE A 100 -0.591 -0.065 -0.479 1.00 0.00 C ATOM 577 CG PHE A 100 -0.959 -1.409 -1.039 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.952 -2.172 -0.448 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.311 -1.909 -2.157 1.00 0.00 C ATOM 580 CE1 PHE A 100 -2.294 -3.409 -0.961 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.648 -3.145 -2.675 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.640 -3.897 -2.075 1.00 0.00 C ATOM 0 H PHE A 100 -0.813 1.816 -2.739 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.547 0.819 -0.606 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.426 0.181 -0.785 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.591 -0.122 0.610 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.466 -1.796 0.424 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.466 -1.326 -2.629 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -3.072 -3.993 -0.491 1.00 0.00 H new ATOM 0 HE2 PHE A 100 -0.137 -3.523 -3.548 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.903 -4.864 -2.477 1.00 0.00 H new ATOM 592 N HIS A 101 -1.554 2.564 0.982 1.00 0.00 N ATOM 593 CA HIS A 101 -1.230 3.777 1.725 1.00 0.00 C ATOM 594 C HIS A 101 0.281 3.961 1.834 1.00 0.00 C ATOM 595 O HIS A 101 0.994 3.064 2.285 1.00 0.00 O ATOM 596 CB HIS A 101 -1.851 3.726 3.121 1.00 0.00 C ATOM 597 CG HIS A 101 -3.336 3.919 3.123 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.224 2.921 3.468 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.089 5.003 2.822 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.459 3.383 3.377 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.404 4.644 2.987 1.00 0.00 N ATOM 0 H HIS A 101 -2.131 1.897 1.494 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.643 4.627 1.182 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.617 2.765 3.579 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.392 4.495 3.742 1.00 0.00 H new ATOM 0 HD1 HIS A 101 -3.968 1.975 3.749 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.723 5.970 2.510 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.360 2.825 3.586 1.00 0.00 H new ATOM 609 N ARG A 102 0.762 5.127 1.416 1.00 0.00 N ATOM 610 CA ARG A 102 2.188 5.427 1.465 1.00 0.00 C ATOM 611 C ARG A 102 2.826 4.830 2.716 1.00 0.00 C ATOM 612 O ARG A 102 3.947 4.323 2.672 1.00 0.00 O ATOM 613 CB ARG A 102 2.413 6.940 1.437 1.00 0.00 C ATOM 614 CG ARG A 102 2.517 7.514 0.033 1.00 0.00 C ATOM 615 CD ARG A 102 3.905 7.305 -0.553 1.00 0.00 C ATOM 616 NE ARG A 102 3.934 7.550 -1.992 1.00 0.00 N ATOM 617 CZ ARG A 102 5.046 7.807 -2.672 1.00 0.00 C ATOM 618 NH1 ARG A 102 6.214 7.851 -2.046 1.00 0.00 N ATOM 619 NH2 ARG A 102 4.991 8.019 -3.981 1.00 0.00 N ATOM 0 H ARG A 102 0.185 5.879 1.040 1.00 0.00 H new ATOM 0 HA ARG A 102 2.659 4.980 0.589 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.593 7.431 1.961 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.326 7.173 1.984 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.774 7.042 -0.610 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.287 8.579 0.056 1.00 0.00 H new ATOM 0 HD2 ARG A 102 4.612 7.971 -0.058 1.00 0.00 H new ATOM 0 HD3 ARG A 102 4.233 6.285 -0.352 1.00 0.00 H new ATOM 0 HE ARG A 102 3.052 7.522 -2.503 1.00 0.00 H new ATOM 0 HH11 ARG A 102 6.260 7.687 -1.040 1.00 0.00 H new ATOM 0 HH12 ARG A 102 7.066 8.048 -2.570 1.00 0.00 H new ATOM 0 HH21 ARG A 102 4.094 7.985 -4.466 1.00 0.00 H new ATOM 0 HH22 ARG A 102 5.845 8.216 -4.502 1.00 0.00 H new ATOM 633 N LYS A 103 2.105 4.895 3.830 1.00 0.00 N ATOM 634 CA LYS A 103 2.600 4.360 5.094 1.00 0.00 C ATOM 635 C LYS A 103 2.484 2.840 5.124 1.00 0.00 C ATOM 636 O LYS A 103 3.484 2.133 5.251 1.00 0.00 O ATOM 637 CB LYS A 103 1.823 4.965 6.265 1.00 0.00 C ATOM 638 CG LYS A 103 1.884 6.482 6.317 1.00 0.00 C ATOM 639 CD LYS A 103 1.625 7.003 7.721 1.00 0.00 C ATOM 640 CE LYS A 103 1.574 8.522 7.751 1.00 0.00 C ATOM 641 NZ LYS A 103 0.314 9.047 7.156 1.00 0.00 N ATOM 0 H LYS A 103 1.176 5.313 3.884 1.00 0.00 H new ATOM 0 HA LYS A 103 3.653 4.628 5.187 1.00 0.00 H new ATOM 0 HB2 LYS A 103 0.781 4.654 6.198 1.00 0.00 H new ATOM 0 HB3 LYS A 103 2.216 4.562 7.198 1.00 0.00 H new ATOM 0 HG2 LYS A 103 2.863 6.819 5.978 1.00 0.00 H new ATOM 0 HG3 LYS A 103 1.147 6.900 5.631 1.00 0.00 H new ATOM 0 HD2 LYS A 103 0.683 6.599 8.092 1.00 0.00 H new ATOM 0 HD3 LYS A 103 2.409 6.651 8.391 1.00 0.00 H new ATOM 0 HE2 LYS A 103 1.661 8.868 8.781 1.00 0.00 H new ATOM 0 HE3 LYS A 103 2.428 8.925 7.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 0.280 10.080 7.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 0.283 8.811 6.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 -0.502 8.617 7.637 1.00 0.00 H new ATOM 655 N CYS A 104 1.257 2.342 5.005 1.00 0.00 N ATOM 656 CA CYS A 104 1.010 0.905 5.018 1.00 0.00 C ATOM 657 C CYS A 104 2.098 0.159 4.250 1.00 0.00 C ATOM 658 O CYS A 104 2.718 -0.768 4.773 1.00 0.00 O ATOM 659 CB CYS A 104 -0.360 0.597 4.411 1.00 0.00 C ATOM 660 SG CYS A 104 -1.764 1.029 5.489 1.00 0.00 S ATOM 0 H CYS A 104 0.418 2.913 4.898 1.00 0.00 H new ATOM 0 HA CYS A 104 1.025 0.568 6.054 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.458 1.138 3.470 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.410 -0.466 4.175 1.00 0.00 H new ATOM 0 HG CYS A 104 -2.871 0.619 4.945 1.00 0.00 H new ATOM 665 N LEU A 105 2.325 0.570 3.008 1.00 0.00 N ATOM 666 CA LEU A 105 3.338 -0.058 2.167 1.00 0.00 C ATOM 667 C LEU A 105 4.698 -0.054 2.858 1.00 0.00 C ATOM 668 O LEU A 105 5.315 -1.103 3.041 1.00 0.00 O ATOM 669 CB LEU A 105 3.434 0.666 0.823 1.00 0.00 C ATOM 670 CG LEU A 105 4.140 -0.094 -0.300 1.00 0.00 C ATOM 671 CD1 LEU A 105 3.390 -1.375 -0.632 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.275 0.783 -1.536 1.00 0.00 C ATOM 0 H LEU A 105 1.821 1.336 2.560 1.00 0.00 H new ATOM 0 HA LEU A 105 3.041 -1.093 1.995 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.425 0.909 0.491 1.00 0.00 H new ATOM 0 HB3 LEU A 105 3.955 1.611 0.978 1.00 0.00 H new ATOM 0 HG LEU A 105 5.140 -0.361 0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.907 -1.902 -1.433 1.00 0.00 H new ATOM 0 HD12 LEU A 105 3.347 -2.011 0.252 1.00 0.00 H new ATOM 0 HD13 LEU A 105 2.377 -1.131 -0.953 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.780 0.225 -2.325 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.285 1.082 -1.880 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.857 1.671 -1.290 1.00 0.00 H new ATOM 684 N ILE A 106 5.158 1.133 3.239 1.00 0.00 N ATOM 685 CA ILE A 106 6.443 1.273 3.913 1.00 0.00 C ATOM 686 C ILE A 106 6.576 0.274 5.057 1.00 0.00 C ATOM 687 O ILE A 106 7.588 -0.416 5.180 1.00 0.00 O ATOM 688 CB ILE A 106 6.637 2.697 4.465 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.814 3.693 3.317 1.00 0.00 C ATOM 690 CG2 ILE A 106 7.834 2.743 5.403 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.508 5.123 3.705 1.00 0.00 C ATOM 0 H ILE A 106 4.660 2.011 3.093 1.00 0.00 H new ATOM 0 HA ILE A 106 7.213 1.073 3.168 1.00 0.00 H new ATOM 0 HB ILE A 106 5.747 2.976 5.029 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.839 3.636 2.952 1.00 0.00 H new ATOM 0 HG13 ILE A 106 6.165 3.402 2.491 1.00 0.00 H new ATOM 0 HG21 ILE A 106 7.958 3.756 5.785 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.670 2.059 6.236 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.732 2.447 4.861 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.655 5.773 2.843 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.474 5.195 4.042 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.175 5.432 4.510 1.00 0.00 H new ATOM 703 N LYS A 107 5.545 0.199 5.892 1.00 0.00 N ATOM 704 CA LYS A 107 5.543 -0.718 7.026 1.00 0.00 C ATOM 705 C LYS A 107 5.601 -2.168 6.553 1.00 0.00 C ATOM 706 O LYS A 107 6.506 -2.915 6.924 1.00 0.00 O ATOM 707 CB LYS A 107 4.294 -0.500 7.883 1.00 0.00 C ATOM 708 CG LYS A 107 4.376 0.726 8.776 1.00 0.00 C ATOM 709 CD LYS A 107 5.210 0.457 10.017 1.00 0.00 C ATOM 710 CE LYS A 107 5.573 1.748 10.735 1.00 0.00 C ATOM 711 NZ LYS A 107 6.063 1.495 12.118 1.00 0.00 N ATOM 0 H LYS A 107 4.699 0.763 5.805 1.00 0.00 H new ATOM 0 HA LYS A 107 6.429 -0.514 7.628 1.00 0.00 H new ATOM 0 HB2 LYS A 107 3.427 -0.406 7.229 1.00 0.00 H new ATOM 0 HB3 LYS A 107 4.131 -1.381 8.504 1.00 0.00 H new ATOM 0 HG2 LYS A 107 4.810 1.556 8.218 1.00 0.00 H new ATOM 0 HG3 LYS A 107 3.372 1.031 9.070 1.00 0.00 H new ATOM 0 HD2 LYS A 107 4.657 -0.194 10.694 1.00 0.00 H new ATOM 0 HD3 LYS A 107 6.120 -0.073 9.737 1.00 0.00 H new ATOM 0 HE2 LYS A 107 6.341 2.275 10.169 1.00 0.00 H new ATOM 0 HE3 LYS A 107 4.701 2.400 10.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 6.300 2.400 12.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 5.321 1.015 12.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 6.911 0.894 12.081 1.00 0.00 H new ATOM 725 N TRP A 108 4.632 -2.557 5.733 1.00 0.00 N ATOM 726 CA TRP A 108 4.574 -3.917 5.209 1.00 0.00 C ATOM 727 C TRP A 108 5.935 -4.352 4.676 1.00 0.00 C ATOM 728 O TRP A 108 6.420 -5.438 4.999 1.00 0.00 O ATOM 729 CB TRP A 108 3.524 -4.014 4.101 1.00 0.00 C ATOM 730 CG TRP A 108 3.390 -5.393 3.530 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.893 -5.840 2.341 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.707 -6.504 4.122 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.563 -7.162 2.159 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.837 -7.592 3.237 1.00 0.00 C ATOM 735 CE3 TRP A 108 2.001 -6.685 5.314 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.285 -8.841 3.508 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.453 -7.925 5.581 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.599 -8.991 4.683 1.00 0.00 C ATOM 0 H TRP A 108 3.876 -1.950 5.416 1.00 0.00 H new ATOM 0 HA TRP A 108 4.293 -4.583 6.025 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.559 -3.696 4.496 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.785 -3.321 3.301 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.465 -5.243 1.647 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.818 -7.731 1.351 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.886 -5.871 6.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.394 -9.663 2.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 0.902 -8.075 6.498 1.00 0.00 H new ATOM 0 HH2 TRP A 108 1.162 -9.949 4.923 1.00 0.00 H new ATOM 749 N LEU A 109 6.546 -3.501 3.860 1.00 0.00 N ATOM 750 CA LEU A 109 7.852 -3.799 3.283 1.00 0.00 C ATOM 751 C LEU A 109 8.837 -4.239 4.361 1.00 0.00 C ATOM 752 O LEU A 109 9.723 -5.055 4.110 1.00 0.00 O ATOM 753 CB LEU A 109 8.398 -2.574 2.548 1.00 0.00 C ATOM 754 CG LEU A 109 7.794 -2.292 1.171 1.00 0.00 C ATOM 755 CD1 LEU A 109 8.108 -0.871 0.731 1.00 0.00 C ATOM 756 CD2 LEU A 109 8.307 -3.295 0.148 1.00 0.00 C ATOM 0 H LEU A 109 6.158 -2.599 3.583 1.00 0.00 H new ATOM 0 HA LEU A 109 7.729 -4.617 2.573 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.241 -1.698 3.177 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.475 -2.695 2.432 1.00 0.00 H new ATOM 0 HG LEU A 109 6.711 -2.397 1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.670 -0.689 -0.251 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.691 -0.167 1.451 1.00 0.00 H new ATOM 0 HD13 LEU A 109 9.188 -0.737 0.677 1.00 0.00 H new ATOM 0 HD21 LEU A 109 7.867 -3.079 -0.826 1.00 0.00 H new ATOM 0 HD22 LEU A 109 9.392 -3.222 0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 109 8.030 -4.303 0.456 1.00 0.00 H new ATOM 768 N GLU A 110 8.673 -3.695 5.563 1.00 0.00 N ATOM 769 CA GLU A 110 9.547 -4.034 6.680 1.00 0.00 C ATOM 770 C GLU A 110 9.581 -5.543 6.906 1.00 0.00 C ATOM 771 O GLU A 110 10.629 -6.177 6.783 1.00 0.00 O ATOM 772 CB GLU A 110 9.081 -3.326 7.954 1.00 0.00 C ATOM 773 CG GLU A 110 8.917 -1.825 7.791 1.00 0.00 C ATOM 774 CD GLU A 110 10.187 -1.061 8.112 1.00 0.00 C ATOM 775 OE1 GLU A 110 10.565 -1.013 9.301 1.00 0.00 O ATOM 776 OE2 GLU A 110 10.802 -0.511 7.174 1.00 0.00 O ATOM 0 H GLU A 110 7.944 -3.018 5.788 1.00 0.00 H new ATOM 0 HA GLU A 110 10.555 -3.698 6.435 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.130 -3.755 8.271 1.00 0.00 H new ATOM 0 HB3 GLU A 110 9.799 -3.520 8.751 1.00 0.00 H new ATOM 0 HG2 GLU A 110 8.614 -1.605 6.767 1.00 0.00 H new ATOM 0 HG3 GLU A 110 8.114 -1.478 8.442 1.00 0.00 H new ATOM 783 N VAL A 111 8.427 -6.111 7.239 1.00 0.00 N ATOM 784 CA VAL A 111 8.323 -7.545 7.482 1.00 0.00 C ATOM 785 C VAL A 111 8.221 -8.319 6.173 1.00 0.00 C ATOM 786 O VAL A 111 8.957 -9.280 5.949 1.00 0.00 O ATOM 787 CB VAL A 111 7.101 -7.879 8.359 1.00 0.00 C ATOM 788 CG1 VAL A 111 5.813 -7.493 7.649 1.00 0.00 C ATOM 789 CG2 VAL A 111 7.096 -9.355 8.725 1.00 0.00 C ATOM 0 H VAL A 111 7.551 -5.600 7.347 1.00 0.00 H new ATOM 0 HA VAL A 111 9.231 -7.843 8.007 1.00 0.00 H new ATOM 0 HB VAL A 111 7.167 -7.300 9.280 1.00 0.00 H new ATOM 0 HG11 VAL A 111 4.961 -7.736 8.284 1.00 0.00 H new ATOM 0 HG12 VAL A 111 5.818 -6.423 7.443 1.00 0.00 H new ATOM 0 HG13 VAL A 111 5.736 -8.043 6.711 1.00 0.00 H new ATOM 0 HG21 VAL A 111 6.226 -9.573 9.345 1.00 0.00 H new ATOM 0 HG22 VAL A 111 7.054 -9.955 7.816 1.00 0.00 H new ATOM 0 HG23 VAL A 111 8.004 -9.596 9.277 1.00 0.00 H new ATOM 799 N ARG A 112 7.305 -7.893 5.310 1.00 0.00 N ATOM 800 CA ARG A 112 7.106 -8.546 4.022 1.00 0.00 C ATOM 801 C ARG A 112 7.477 -7.611 2.875 1.00 0.00 C ATOM 802 O ARG A 112 6.770 -6.643 2.595 1.00 0.00 O ATOM 803 CB ARG A 112 5.652 -9.000 3.874 1.00 0.00 C ATOM 804 CG ARG A 112 5.295 -10.192 4.747 1.00 0.00 C ATOM 805 CD ARG A 112 5.522 -11.506 4.016 1.00 0.00 C ATOM 806 NE ARG A 112 4.705 -11.609 2.810 1.00 0.00 N ATOM 807 CZ ARG A 112 4.390 -12.763 2.232 1.00 0.00 C ATOM 808 NH1 ARG A 112 4.821 -13.906 2.748 1.00 0.00 N ATOM 809 NH2 ARG A 112 3.642 -12.776 1.136 1.00 0.00 N ATOM 0 H ARG A 112 6.689 -7.098 5.479 1.00 0.00 H new ATOM 0 HA ARG A 112 7.758 -9.419 3.982 1.00 0.00 H new ATOM 0 HB2 ARG A 112 4.993 -8.168 4.123 1.00 0.00 H new ATOM 0 HB3 ARG A 112 5.464 -9.255 2.831 1.00 0.00 H new ATOM 0 HG2 ARG A 112 5.896 -10.172 5.656 1.00 0.00 H new ATOM 0 HG3 ARG A 112 4.251 -10.120 5.053 1.00 0.00 H new ATOM 0 HD2 ARG A 112 6.575 -11.595 3.749 1.00 0.00 H new ATOM 0 HD3 ARG A 112 5.291 -12.337 4.683 1.00 0.00 H new ATOM 0 HE ARG A 112 4.357 -10.748 2.388 1.00 0.00 H new ATOM 0 HH11 ARG A 112 5.396 -13.901 3.591 1.00 0.00 H new ATOM 0 HH12 ARG A 112 4.578 -14.791 2.302 1.00 0.00 H new ATOM 0 HH21 ARG A 112 3.308 -11.899 0.736 1.00 0.00 H new ATOM 0 HH22 ARG A 112 3.401 -13.663 0.693 1.00 0.00 H new ATOM 823 N LYS A 113 8.591 -7.907 2.213 1.00 0.00 N ATOM 824 CA LYS A 113 9.057 -7.094 1.096 1.00 0.00 C ATOM 825 C LYS A 113 8.314 -7.455 -0.186 1.00 0.00 C ATOM 826 O LYS A 113 8.919 -7.577 -1.252 1.00 0.00 O ATOM 827 CB LYS A 113 10.563 -7.280 0.896 1.00 0.00 C ATOM 828 CG LYS A 113 11.406 -6.607 1.965 1.00 0.00 C ATOM 829 CD LYS A 113 11.784 -5.190 1.566 1.00 0.00 C ATOM 830 CE LYS A 113 12.471 -4.455 2.707 1.00 0.00 C ATOM 831 NZ LYS A 113 12.276 -2.981 2.614 1.00 0.00 N ATOM 0 H LYS A 113 9.188 -8.705 2.431 1.00 0.00 H new ATOM 0 HA LYS A 113 8.855 -6.049 1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 113 10.790 -8.346 0.883 1.00 0.00 H new ATOM 0 HB3 LYS A 113 10.843 -6.883 -0.080 1.00 0.00 H new ATOM 0 HG2 LYS A 113 10.855 -6.587 2.905 1.00 0.00 H new ATOM 0 HG3 LYS A 113 12.310 -7.191 2.138 1.00 0.00 H new ATOM 0 HD2 LYS A 113 12.445 -5.219 0.700 1.00 0.00 H new ATOM 0 HD3 LYS A 113 10.889 -4.644 1.266 1.00 0.00 H new ATOM 0 HE2 LYS A 113 12.079 -4.814 3.659 1.00 0.00 H new ATOM 0 HE3 LYS A 113 13.537 -4.682 2.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 13.144 -2.496 2.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 12.063 -2.720 1.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 11.485 -2.696 3.227 1.00 0.00 H new ATOM 845 N VAL A 114 7.000 -7.624 -0.077 1.00 0.00 N ATOM 846 CA VAL A 114 6.175 -7.969 -1.228 1.00 0.00 C ATOM 847 C VAL A 114 4.785 -7.355 -1.111 1.00 0.00 C ATOM 848 O VAL A 114 4.452 -6.730 -0.103 1.00 0.00 O ATOM 849 CB VAL A 114 6.039 -9.495 -1.384 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.407 -10.140 -1.545 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.298 -10.088 -0.195 1.00 0.00 C ATOM 0 H VAL A 114 6.484 -7.527 0.798 1.00 0.00 H new ATOM 0 HA VAL A 114 6.675 -7.565 -2.108 1.00 0.00 H new ATOM 0 HB VAL A 114 5.459 -9.700 -2.284 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.290 -11.218 -1.654 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.897 -9.737 -2.431 1.00 0.00 H new ATOM 0 HG13 VAL A 114 8.015 -9.928 -0.666 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.211 -11.167 -0.322 1.00 0.00 H new ATOM 0 HG22 VAL A 114 5.849 -9.874 0.721 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.302 -9.649 -0.131 1.00 0.00 H new ATOM 861 N CYS A 115 3.975 -7.537 -2.149 1.00 0.00 N ATOM 862 CA CYS A 115 2.619 -7.001 -2.164 1.00 0.00 C ATOM 863 C CYS A 115 1.709 -7.797 -1.233 1.00 0.00 C ATOM 864 O CYS A 115 1.588 -9.018 -1.336 1.00 0.00 O ATOM 865 CB CYS A 115 2.055 -7.023 -3.586 1.00 0.00 C ATOM 866 SG CYS A 115 0.408 -6.262 -3.745 1.00 0.00 S ATOM 0 H CYS A 115 4.234 -8.052 -2.991 1.00 0.00 H new ATOM 0 HA CYS A 115 2.659 -5.970 -1.811 1.00 0.00 H new ATOM 0 HB2 CYS A 115 2.748 -6.505 -4.248 1.00 0.00 H new ATOM 0 HB3 CYS A 115 2.000 -8.057 -3.928 1.00 0.00 H new ATOM 0 HG CYS A 115 0.368 -5.165 -3.048 1.00 0.00 H new ATOM 871 N PRO A 116 1.053 -7.090 -0.300 1.00 0.00 N ATOM 872 CA PRO A 116 0.142 -7.710 0.667 1.00 0.00 C ATOM 873 C PRO A 116 -1.138 -8.221 0.013 1.00 0.00 C ATOM 874 O PRO A 116 -2.106 -8.555 0.698 1.00 0.00 O ATOM 875 CB PRO A 116 -0.173 -6.569 1.638 1.00 0.00 C ATOM 876 CG PRO A 116 0.035 -5.327 0.844 1.00 0.00 C ATOM 877 CD PRO A 116 1.149 -5.632 -0.119 1.00 0.00 C ATOM 0 HA PRO A 116 0.586 -8.584 1.143 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.196 -6.635 2.008 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.483 -6.597 2.508 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -0.874 -5.047 0.312 1.00 0.00 H new ATOM 0 HG3 PRO A 116 0.297 -4.490 1.491 1.00 0.00 H new ATOM 0 HD2 PRO A 116 1.022 -5.101 -1.062 1.00 0.00 H new ATOM 0 HD3 PRO A 116 2.119 -5.340 0.283 1.00 0.00 H new ATOM 885 N LEU A 117 -1.136 -8.280 -1.314 1.00 0.00 N ATOM 886 CA LEU A 117 -2.297 -8.751 -2.060 1.00 0.00 C ATOM 887 C LEU A 117 -1.915 -9.891 -2.999 1.00 0.00 C ATOM 888 O LEU A 117 -2.469 -10.988 -2.919 1.00 0.00 O ATOM 889 CB LEU A 117 -2.914 -7.602 -2.860 1.00 0.00 C ATOM 890 CG LEU A 117 -3.933 -6.738 -2.116 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.261 -5.489 -2.919 1.00 0.00 C ATOM 892 CD2 LEU A 117 -5.197 -7.534 -1.825 1.00 0.00 C ATOM 0 H LEU A 117 -0.343 -8.008 -1.895 1.00 0.00 H new ATOM 0 HA LEU A 117 -3.031 -9.124 -1.345 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -2.109 -6.957 -3.212 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.397 -8.019 -3.743 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.495 -6.430 -1.166 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -4.988 -4.886 -2.374 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.352 -4.908 -3.075 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.679 -5.776 -3.884 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -5.911 -6.903 -1.295 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.638 -7.872 -2.763 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -4.949 -8.398 -1.208 1.00 0.00 H new ATOM 904 N CYS A 118 -0.962 -9.626 -3.886 1.00 0.00 N ATOM 905 CA CYS A 118 -0.503 -10.629 -4.839 1.00 0.00 C ATOM 906 C CYS A 118 0.864 -11.176 -4.438 1.00 0.00 C ATOM 907 O CYS A 118 1.469 -11.960 -5.167 1.00 0.00 O ATOM 908 CB CYS A 118 -0.432 -10.032 -6.246 1.00 0.00 C ATOM 909 SG CYS A 118 0.820 -8.723 -6.436 1.00 0.00 S ATOM 0 H CYS A 118 -0.492 -8.724 -3.965 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.219 -11.451 -4.836 1.00 0.00 H new ATOM 0 HB2 CYS A 118 -0.219 -10.830 -6.957 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -1.409 -9.626 -6.506 1.00 0.00 H new ATOM 0 HG CYS A 118 0.600 -7.783 -5.565 1.00 0.00 H new ATOM 914 N ASN A 119 1.344 -10.756 -3.272 1.00 0.00 N ATOM 915 CA ASN A 119 2.639 -11.203 -2.772 1.00 0.00 C ATOM 916 C ASN A 119 3.701 -11.120 -3.864 1.00 0.00 C ATOM 917 O ASN A 119 4.674 -11.873 -3.857 1.00 0.00 O ATOM 918 CB ASN A 119 2.540 -12.638 -2.250 1.00 0.00 C ATOM 919 CG ASN A 119 1.686 -13.520 -3.141 1.00 0.00 C ATOM 920 OD1 ASN A 119 0.489 -13.685 -2.906 1.00 0.00 O ATOM 921 ND2 ASN A 119 2.300 -14.092 -4.170 1.00 0.00 N ATOM 0 H ASN A 119 0.855 -10.107 -2.656 1.00 0.00 H new ATOM 0 HA ASN A 119 2.932 -10.545 -1.954 1.00 0.00 H new ATOM 0 HB2 ASN A 119 3.541 -13.064 -2.174 1.00 0.00 H new ATOM 0 HB3 ASN A 119 2.120 -12.628 -1.244 1.00 0.00 H new ATOM 0 HD21 ASN A 119 1.777 -14.696 -4.804 1.00 0.00 H new ATOM 0 HD22 ASN A 119 3.294 -13.927 -4.327 1.00 0.00 H new ATOM 928 N MET A 120 3.507 -10.198 -4.802 1.00 0.00 N ATOM 929 CA MET A 120 4.449 -10.014 -5.899 1.00 0.00 C ATOM 930 C MET A 120 5.724 -9.331 -5.414 1.00 0.00 C ATOM 931 O MET A 120 5.687 -8.359 -4.659 1.00 0.00 O ATOM 932 CB MET A 120 3.809 -9.190 -7.017 1.00 0.00 C ATOM 933 CG MET A 120 4.770 -8.840 -8.142 1.00 0.00 C ATOM 934 SD MET A 120 4.762 -10.063 -9.467 1.00 0.00 S ATOM 935 CE MET A 120 5.502 -9.123 -10.800 1.00 0.00 C ATOM 0 H MET A 120 2.706 -9.567 -4.824 1.00 0.00 H new ATOM 0 HA MET A 120 4.711 -10.998 -6.287 1.00 0.00 H new ATOM 0 HB2 MET A 120 2.967 -9.745 -7.430 1.00 0.00 H new ATOM 0 HB3 MET A 120 3.407 -8.269 -6.594 1.00 0.00 H new ATOM 0 HG2 MET A 120 4.505 -7.865 -8.551 1.00 0.00 H new ATOM 0 HG3 MET A 120 5.779 -8.753 -7.739 1.00 0.00 H new ATOM 0 HE1 MET A 120 5.566 -9.746 -11.692 1.00 0.00 H new ATOM 0 HE2 MET A 120 4.889 -8.247 -11.012 1.00 0.00 H new ATOM 0 HE3 MET A 120 6.502 -8.803 -10.508 1.00 0.00 H new ATOM 945 N PRO A 121 6.880 -9.850 -5.854 1.00 0.00 N ATOM 946 CA PRO A 121 8.187 -9.305 -5.477 1.00 0.00 C ATOM 947 C PRO A 121 8.448 -7.940 -6.103 1.00 0.00 C ATOM 948 O PRO A 121 8.674 -7.831 -7.308 1.00 0.00 O ATOM 949 CB PRO A 121 9.174 -10.341 -6.021 1.00 0.00 C ATOM 950 CG PRO A 121 8.451 -10.998 -7.146 1.00 0.00 C ATOM 951 CD PRO A 121 6.999 -11.009 -6.755 1.00 0.00 C ATOM 0 HA PRO A 121 8.267 -9.144 -4.402 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.095 -9.869 -6.364 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.453 -11.063 -5.254 1.00 0.00 H new ATOM 0 HG2 PRO A 121 8.600 -10.452 -8.078 1.00 0.00 H new ATOM 0 HG3 PRO A 121 8.819 -12.011 -7.308 1.00 0.00 H new ATOM 0 HD2 PRO A 121 6.348 -10.911 -7.624 1.00 0.00 H new ATOM 0 HD3 PRO A 121 6.725 -11.937 -6.254 1.00 0.00 H new