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= -1.02 USER MOD Set 1.2: A 98 HIS :FLIP no HE2:sc= -3.97! C(o=-8.4!,f=-5.9!) USER MOD Set 1.3: A 115 CYS SG : rot 50:sc= 0.0983 USER MOD Set 1.4: A 118 CYS SG : rot -58:sc= -1.05 USER MOD Set 2.1: A 78 CYS SG : rot 130:sc= -0.358 USER MOD Set 2.2: A 81 CYS SG : rot -58:sc= -1.04 USER MOD Set 2.3: A 101 HIS : no HE2:sc= 0.0363 K(o=-2.8,f=-3.8) USER MOD Set 2.4: A 104 CYS SG : rot -173:sc= -1.4 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00744) USER MOD Single : A 103 LYS NZ :NH3+ -156:sc= -0.118 (180deg=-0.494) USER MOD Single : A 107 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00936) USER MOD Single : A 119 ASN : amide:sc= -0.388 X(o=-0.39,f=-0.43) USER MOD Single : A 120 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -9.703 -1.854 -1.674 1.00 0.00 N ATOM 226 CA LEU A 77 -9.425 -1.277 -0.363 1.00 0.00 C ATOM 227 C LEU A 77 -8.087 -1.773 0.178 1.00 0.00 C ATOM 228 O LEU A 77 -7.769 -2.959 0.086 1.00 0.00 O ATOM 229 CB LEU A 77 -10.546 -1.628 0.618 1.00 0.00 C ATOM 230 CG LEU A 77 -11.968 -1.321 0.149 1.00 0.00 C ATOM 231 CD1 LEU A 77 -12.986 -1.982 1.065 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.198 0.182 0.091 1.00 0.00 C ATOM 0 HA LEU A 77 -9.372 -0.194 -0.474 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.482 -2.692 0.846 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.368 -1.091 1.549 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.094 -1.727 -0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -13.993 -1.753 0.716 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.836 -3.062 1.056 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -12.860 -1.606 2.080 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.216 0.382 -0.245 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.052 0.611 1.082 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -11.491 0.632 -0.606 1.00 0.00 H new ATOM 244 N CYS A 78 -7.308 -0.857 0.743 1.00 0.00 N ATOM 245 CA CYS A 78 -6.005 -1.199 1.301 1.00 0.00 C ATOM 246 C CYS A 78 -6.085 -2.485 2.119 1.00 0.00 C ATOM 247 O CYS A 78 -6.888 -2.594 3.045 1.00 0.00 O ATOM 248 CB CYS A 78 -5.485 -0.057 2.174 1.00 0.00 C ATOM 249 SG CYS A 78 -3.839 -0.361 2.894 1.00 0.00 S ATOM 0 H CYS A 78 -7.557 0.129 0.827 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.313 -1.358 0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -5.446 0.854 1.577 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.195 0.122 2.981 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.070 0.662 2.665 1.00 0.00 H new ATOM 254 N ALA A 79 -5.246 -3.455 1.770 1.00 0.00 N ATOM 255 CA ALA A 79 -5.219 -4.731 2.474 1.00 0.00 C ATOM 256 C ALA A 79 -4.207 -4.708 3.614 1.00 0.00 C ATOM 257 O ALA A 79 -3.760 -5.756 4.082 1.00 0.00 O ATOM 258 CB ALA A 79 -4.900 -5.861 1.505 1.00 0.00 C ATOM 0 H ALA A 79 -4.576 -3.381 1.004 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.206 -4.902 2.903 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.883 -6.808 2.044 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.663 -5.900 0.727 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.926 -5.685 1.049 1.00 0.00 H new ATOM 264 N VAL A 80 -3.850 -3.508 4.059 1.00 0.00 N ATOM 265 CA VAL A 80 -2.891 -3.349 5.145 1.00 0.00 C ATOM 266 C VAL A 80 -3.567 -2.807 6.400 1.00 0.00 C ATOM 267 O VAL A 80 -3.288 -3.255 7.512 1.00 0.00 O ATOM 268 CB VAL A 80 -1.742 -2.404 4.746 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.717 -2.308 5.865 1.00 0.00 C ATOM 270 CG2 VAL A 80 -1.091 -2.875 3.454 1.00 0.00 C ATOM 0 H VAL A 80 -4.211 -2.631 3.684 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.482 -4.338 5.353 1.00 0.00 H new ATOM 0 HB VAL A 80 -2.154 -1.409 4.577 1.00 0.00 H new ATOM 0 HG11 VAL A 80 0.087 -1.636 5.565 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.196 -1.922 6.765 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.307 -3.297 6.068 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -0.281 -2.196 3.186 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.692 -3.880 3.593 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.833 -2.887 2.656 1.00 0.00 H new ATOM 280 N CYS A 81 -4.459 -1.839 6.214 1.00 0.00 N ATOM 281 CA CYS A 81 -5.176 -1.235 7.330 1.00 0.00 C ATOM 282 C CYS A 81 -6.677 -1.483 7.210 1.00 0.00 C ATOM 283 O CYS A 81 -7.438 -1.215 8.140 1.00 0.00 O ATOM 284 CB CYS A 81 -4.900 0.269 7.387 1.00 0.00 C ATOM 285 SG CYS A 81 -5.532 1.196 5.951 1.00 0.00 S ATOM 0 H CYS A 81 -4.702 -1.456 5.300 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.821 -1.698 8.251 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.347 0.676 8.294 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.824 0.428 7.464 1.00 0.00 H new ATOM 0 HG CYS A 81 -5.000 0.726 4.862 1.00 0.00 H new ATOM 290 N LEU A 82 -7.096 -1.998 6.059 1.00 0.00 N ATOM 291 CA LEU A 82 -8.506 -2.283 5.816 1.00 0.00 C ATOM 292 C LEU A 82 -9.340 -1.008 5.893 1.00 0.00 C ATOM 293 O LEU A 82 -10.366 -0.967 6.572 1.00 0.00 O ATOM 294 CB LEU A 82 -9.021 -3.306 6.831 1.00 0.00 C ATOM 295 CG LEU A 82 -8.508 -4.736 6.661 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.831 -5.568 7.893 1.00 0.00 C ATOM 297 CD2 LEU A 82 -9.105 -5.372 5.414 1.00 0.00 C ATOM 0 H LEU A 82 -6.479 -2.227 5.279 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.601 -2.697 4.812 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.755 -2.962 7.830 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -10.110 -3.323 6.779 1.00 0.00 H new ATOM 0 HG LEU A 82 -7.425 -4.702 6.544 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -8.459 -6.583 7.754 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.356 -5.123 8.767 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.911 -5.595 8.041 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -8.729 -6.390 5.309 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -10.191 -5.394 5.501 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -8.823 -4.789 4.537 1.00 0.00 H new ATOM 309 N GLU A 83 -8.894 0.028 5.191 1.00 0.00 N ATOM 310 CA GLU A 83 -9.602 1.303 5.179 1.00 0.00 C ATOM 311 C GLU A 83 -9.637 1.893 3.772 1.00 0.00 C ATOM 312 O GLU A 83 -8.599 2.064 3.133 1.00 0.00 O ATOM 313 CB GLU A 83 -8.936 2.290 6.141 1.00 0.00 C ATOM 314 CG GLU A 83 -9.125 1.933 7.605 1.00 0.00 C ATOM 315 CD GLU A 83 -8.371 2.865 8.534 1.00 0.00 C ATOM 316 OE1 GLU A 83 -7.169 2.621 8.770 1.00 0.00 O ATOM 317 OE2 GLU A 83 -8.982 3.836 9.026 1.00 0.00 O ATOM 0 H GLU A 83 -8.047 0.010 4.624 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.627 1.124 5.505 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.869 2.335 5.921 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.340 3.287 5.963 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.187 1.964 7.849 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -8.789 0.910 7.772 1.00 0.00 H new ATOM 324 N ASP A 84 -10.838 2.201 3.296 1.00 0.00 N ATOM 325 CA ASP A 84 -11.010 2.772 1.965 1.00 0.00 C ATOM 326 C ASP A 84 -9.928 3.808 1.674 1.00 0.00 C ATOM 327 O ASP A 84 -9.525 4.565 2.557 1.00 0.00 O ATOM 328 CB ASP A 84 -12.393 3.412 1.836 1.00 0.00 C ATOM 329 CG ASP A 84 -13.442 2.694 2.662 1.00 0.00 C ATOM 330 OD1 ASP A 84 -13.276 1.481 2.909 1.00 0.00 O ATOM 331 OD2 ASP A 84 -14.429 3.346 3.063 1.00 0.00 O ATOM 0 H ASP A 84 -11.707 2.065 3.812 1.00 0.00 H new ATOM 0 HA ASP A 84 -10.922 1.966 1.237 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -12.339 4.454 2.150 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -12.695 3.410 0.789 1.00 0.00 H new ATOM 336 N PHE A 85 -9.461 3.835 0.430 1.00 0.00 N ATOM 337 CA PHE A 85 -8.424 4.776 0.023 1.00 0.00 C ATOM 338 C PHE A 85 -8.992 6.185 -0.114 1.00 0.00 C ATOM 339 O PHE A 85 -10.137 6.368 -0.528 1.00 0.00 O ATOM 340 CB PHE A 85 -7.797 4.335 -1.301 1.00 0.00 C ATOM 341 CG PHE A 85 -6.847 3.180 -1.160 1.00 0.00 C ATOM 342 CD1 PHE A 85 -5.720 3.287 -0.362 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.082 1.988 -1.825 1.00 0.00 C ATOM 344 CE1 PHE A 85 -4.844 2.226 -0.230 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.210 0.923 -1.696 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.089 1.043 -0.899 1.00 0.00 C ATOM 0 H PHE A 85 -9.784 3.216 -0.314 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.655 4.787 0.795 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -8.591 4.059 -1.995 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -7.267 5.179 -1.742 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.523 4.210 0.163 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -7.956 1.889 -2.451 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -3.969 2.322 0.396 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -6.405 -0.002 -2.218 1.00 0.00 H new ATOM 0 HZ PHE A 85 -4.405 0.213 -0.799 1.00 0.00 H new ATOM 356 N LYS A 86 -8.184 7.179 0.237 1.00 0.00 N ATOM 357 CA LYS A 86 -8.603 8.573 0.153 1.00 0.00 C ATOM 358 C LYS A 86 -7.540 9.421 -0.537 1.00 0.00 C ATOM 359 O LYS A 86 -6.343 9.140 -0.463 1.00 0.00 O ATOM 360 CB LYS A 86 -8.884 9.128 1.552 1.00 0.00 C ATOM 361 CG LYS A 86 -10.112 8.524 2.210 1.00 0.00 C ATOM 362 CD LYS A 86 -10.737 9.482 3.210 1.00 0.00 C ATOM 363 CE LYS A 86 -11.589 8.745 4.232 1.00 0.00 C ATOM 364 NZ LYS A 86 -12.911 8.350 3.670 1.00 0.00 N ATOM 0 H LYS A 86 -7.234 7.045 0.583 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.517 8.616 -0.439 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -8.016 8.948 2.186 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -9.012 10.209 1.486 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -10.845 8.265 1.446 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -9.837 7.598 2.715 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -9.952 10.038 3.723 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -11.351 10.212 2.682 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -11.059 7.856 4.573 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -11.740 9.380 5.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -13.462 7.850 4.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -13.428 9.200 3.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -12.767 7.723 2.853 1.00 0.00 H new ATOM 378 N PRO A 87 -7.983 10.484 -1.225 1.00 0.00 N ATOM 379 CA PRO A 87 -7.085 11.395 -1.940 1.00 0.00 C ATOM 380 C PRO A 87 -6.239 12.238 -0.992 1.00 0.00 C ATOM 381 O PRO A 87 -5.059 12.481 -1.246 1.00 0.00 O ATOM 382 CB PRO A 87 -8.042 12.285 -2.737 1.00 0.00 C ATOM 383 CG PRO A 87 -9.319 12.249 -1.970 1.00 0.00 C ATOM 384 CD PRO A 87 -9.396 10.878 -1.357 1.00 0.00 C ATOM 0 HA PRO A 87 -6.367 10.856 -2.559 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.659 13.302 -2.821 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.179 11.911 -3.752 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.334 13.022 -1.201 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.172 12.433 -2.623 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.900 10.898 -0.391 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -9.949 10.185 -1.991 1.00 0.00 H new ATOM 392 N ARG A 88 -6.850 12.682 0.102 1.00 0.00 N ATOM 393 CA ARG A 88 -6.152 13.498 1.088 1.00 0.00 C ATOM 394 C ARG A 88 -4.796 12.892 1.435 1.00 0.00 C ATOM 395 O ARG A 88 -3.808 13.609 1.599 1.00 0.00 O ATOM 396 CB ARG A 88 -6.998 13.640 2.355 1.00 0.00 C ATOM 397 CG ARG A 88 -8.211 14.540 2.180 1.00 0.00 C ATOM 398 CD ARG A 88 -8.808 14.937 3.521 1.00 0.00 C ATOM 399 NE ARG A 88 -8.103 16.066 4.121 1.00 0.00 N ATOM 400 CZ ARG A 88 -8.642 16.869 5.032 1.00 0.00 C ATOM 401 NH1 ARG A 88 -9.886 16.666 5.447 1.00 0.00 N ATOM 402 NH2 ARG A 88 -7.938 17.876 5.531 1.00 0.00 N ATOM 0 H ARG A 88 -7.826 12.490 0.327 1.00 0.00 H new ATOM 0 HA ARG A 88 -5.989 14.485 0.655 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -7.332 12.652 2.671 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -6.374 14.037 3.156 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -7.924 15.436 1.629 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -8.964 14.026 1.583 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -9.859 15.195 3.388 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -8.772 14.085 4.200 1.00 0.00 H new ATOM 0 HE ARG A 88 -7.144 16.248 3.825 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -10.431 15.892 5.067 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -10.297 17.284 6.146 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -6.981 18.035 5.215 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -8.353 18.491 6.230 1.00 0.00 H new ATOM 416 N ASP A 89 -4.756 11.569 1.546 1.00 0.00 N ATOM 417 CA ASP A 89 -3.521 10.866 1.873 1.00 0.00 C ATOM 418 C ASP A 89 -2.876 10.288 0.617 1.00 0.00 C ATOM 419 O ASP A 89 -3.525 9.589 -0.160 1.00 0.00 O ATOM 420 CB ASP A 89 -3.796 9.748 2.880 1.00 0.00 C ATOM 421 CG ASP A 89 -2.554 9.343 3.649 1.00 0.00 C ATOM 422 OD1 ASP A 89 -1.439 9.633 3.169 1.00 0.00 O ATOM 423 OD2 ASP A 89 -2.698 8.735 4.731 1.00 0.00 O ATOM 0 H ASP A 89 -5.565 10.962 1.414 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.831 11.583 2.318 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.563 10.075 3.581 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -4.194 8.880 2.355 1.00 0.00 H new ATOM 428 N GLU A 90 -1.595 10.586 0.425 1.00 0.00 N ATOM 429 CA GLU A 90 -0.863 10.098 -0.738 1.00 0.00 C ATOM 430 C GLU A 90 -1.068 8.596 -0.918 1.00 0.00 C ATOM 431 O GLU A 90 -1.077 7.838 0.052 1.00 0.00 O ATOM 432 CB GLU A 90 0.629 10.406 -0.597 1.00 0.00 C ATOM 433 CG GLU A 90 0.961 11.882 -0.737 1.00 0.00 C ATOM 434 CD GLU A 90 0.580 12.685 0.492 1.00 0.00 C ATOM 435 OE1 GLU A 90 -0.607 13.053 0.615 1.00 0.00 O ATOM 436 OE2 GLU A 90 1.469 12.947 1.329 1.00 0.00 O ATOM 0 H GLU A 90 -1.043 11.163 1.060 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.250 10.610 -1.619 1.00 0.00 H new ATOM 0 HB2 GLU A 90 0.974 10.055 0.376 1.00 0.00 H new ATOM 0 HB3 GLU A 90 1.180 9.845 -1.352 1.00 0.00 H new ATOM 0 HG2 GLU A 90 2.029 11.994 -0.923 1.00 0.00 H new ATOM 0 HG3 GLU A 90 0.442 12.286 -1.606 1.00 0.00 H new ATOM 443 N LEU A 91 -1.235 8.174 -2.167 1.00 0.00 N ATOM 444 CA LEU A 91 -1.441 6.763 -2.476 1.00 0.00 C ATOM 445 C LEU A 91 -0.338 6.240 -3.390 1.00 0.00 C ATOM 446 O LEU A 91 -0.180 6.703 -4.519 1.00 0.00 O ATOM 447 CB LEU A 91 -2.806 6.560 -3.136 1.00 0.00 C ATOM 448 CG LEU A 91 -4.016 7.045 -2.338 1.00 0.00 C ATOM 449 CD1 LEU A 91 -5.260 7.061 -3.212 1.00 0.00 C ATOM 450 CD2 LEU A 91 -4.234 6.168 -1.113 1.00 0.00 C ATOM 0 H LEU A 91 -1.232 8.788 -2.981 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.409 6.202 -1.542 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.802 7.072 -4.098 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -2.934 5.497 -3.341 1.00 0.00 H new ATOM 0 HG LEU A 91 -3.820 8.063 -2.001 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -6.111 7.409 -2.627 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -5.102 7.731 -4.057 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.459 6.054 -3.579 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -5.100 6.528 -0.557 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -4.408 5.139 -1.428 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -3.351 6.208 -0.475 1.00 0.00 H new ATOM 462 N GLY A 92 0.423 5.268 -2.895 1.00 0.00 N ATOM 463 CA GLY A 92 1.500 4.695 -3.682 1.00 0.00 C ATOM 464 C GLY A 92 1.061 3.475 -4.465 1.00 0.00 C ATOM 465 O GLY A 92 0.863 2.401 -3.895 1.00 0.00 O ATOM 0 H GLY A 92 0.313 4.867 -1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 92 1.882 5.448 -4.372 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.323 4.422 -3.021 1.00 0.00 H new ATOM 469 N ILE A 93 0.905 3.639 -5.775 1.00 0.00 N ATOM 470 CA ILE A 93 0.485 2.541 -6.637 1.00 0.00 C ATOM 471 C ILE A 93 1.674 1.677 -7.046 1.00 0.00 C ATOM 472 O ILE A 93 2.750 2.191 -7.354 1.00 0.00 O ATOM 473 CB ILE A 93 -0.219 3.059 -7.905 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.503 3.803 -7.534 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.523 1.906 -8.850 1.00 0.00 C ATOM 476 CD1 ILE A 93 -2.144 4.522 -8.700 1.00 0.00 C ATOM 0 H ILE A 93 1.063 4.521 -6.262 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.218 1.939 -6.061 1.00 0.00 H new ATOM 0 HB ILE A 93 0.448 3.755 -8.414 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -2.218 3.093 -7.119 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.280 4.526 -6.750 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.021 2.288 -9.742 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.407 1.415 -9.136 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -1.174 1.188 -8.351 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -3.049 5.027 -8.363 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -1.447 5.257 -9.102 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.399 3.801 -9.477 1.00 0.00 H new ATOM 488 N CYS A 94 1.471 0.365 -7.048 1.00 0.00 N ATOM 489 CA CYS A 94 2.526 -0.571 -7.420 1.00 0.00 C ATOM 490 C CYS A 94 2.360 -1.031 -8.865 1.00 0.00 C ATOM 491 O CYS A 94 1.274 -0.968 -9.441 1.00 0.00 O ATOM 492 CB CYS A 94 2.518 -1.780 -6.484 1.00 0.00 C ATOM 493 SG CYS A 94 3.262 -1.465 -4.866 1.00 0.00 S ATOM 0 H CYS A 94 0.586 -0.075 -6.796 1.00 0.00 H new ATOM 0 HA CYS A 94 3.482 -0.056 -7.329 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.489 -2.109 -6.341 1.00 0.00 H new ATOM 0 HB3 CYS A 94 3.051 -2.601 -6.964 1.00 0.00 H new ATOM 0 HG CYS A 94 3.206 -2.545 -4.145 1.00 0.00 H new ATOM 499 N PRO A 95 3.462 -1.504 -9.466 1.00 0.00 N ATOM 500 CA PRO A 95 3.464 -1.982 -10.852 1.00 0.00 C ATOM 501 C PRO A 95 2.696 -3.289 -11.015 1.00 0.00 C ATOM 502 O PRO A 95 2.690 -3.888 -12.091 1.00 0.00 O ATOM 503 CB PRO A 95 4.950 -2.195 -11.152 1.00 0.00 C ATOM 504 CG PRO A 95 5.574 -2.435 -9.821 1.00 0.00 C ATOM 505 CD PRO A 95 4.790 -1.608 -8.840 1.00 0.00 C ATOM 0 HA PRO A 95 2.975 -1.279 -11.526 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.102 -3.044 -11.819 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.384 -1.323 -11.641 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.537 -3.492 -9.558 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.624 -2.144 -9.825 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.737 -2.087 -7.862 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.241 -0.627 -8.690 1.00 0.00 H new ATOM 513 N CYS A 96 2.047 -3.727 -9.941 1.00 0.00 N ATOM 514 CA CYS A 96 1.275 -4.964 -9.964 1.00 0.00 C ATOM 515 C CYS A 96 -0.218 -4.675 -9.840 1.00 0.00 C ATOM 516 O CYS A 96 -0.980 -5.495 -9.328 1.00 0.00 O ATOM 517 CB CYS A 96 1.723 -5.890 -8.832 1.00 0.00 C ATOM 518 SG CYS A 96 1.558 -5.165 -7.169 1.00 0.00 S ATOM 0 H CYS A 96 2.040 -3.243 -9.043 1.00 0.00 H new ATOM 0 HA CYS A 96 1.453 -5.457 -10.919 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.138 -6.809 -8.876 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.765 -6.167 -8.994 1.00 0.00 H new ATOM 0 HG CYS A 96 1.395 -6.114 -6.296 1.00 0.00 H new ATOM 523 N LYS A 97 -0.629 -3.503 -10.312 1.00 0.00 N ATOM 524 CA LYS A 97 -2.031 -3.105 -10.256 1.00 0.00 C ATOM 525 C LYS A 97 -2.556 -3.160 -8.825 1.00 0.00 C ATOM 526 O LYS A 97 -3.661 -3.642 -8.577 1.00 0.00 O ATOM 527 CB LYS A 97 -2.876 -4.009 -11.156 1.00 0.00 C ATOM 528 CG LYS A 97 -2.697 -3.731 -12.638 1.00 0.00 C ATOM 529 CD LYS A 97 -3.479 -2.503 -13.073 1.00 0.00 C ATOM 530 CE LYS A 97 -2.908 -1.901 -14.348 1.00 0.00 C ATOM 531 NZ LYS A 97 -3.041 -2.828 -15.506 1.00 0.00 N ATOM 0 H LYS A 97 -0.011 -2.812 -10.738 1.00 0.00 H new ATOM 0 HA LYS A 97 -2.105 -2.077 -10.612 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.618 -5.049 -10.956 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.927 -3.886 -10.896 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -1.639 -3.586 -12.857 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -3.026 -4.596 -13.214 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -4.523 -2.773 -13.233 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -3.460 -1.758 -12.278 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -3.422 -0.966 -14.570 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -1.856 -1.658 -14.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -2.687 -2.362 -16.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -2.487 -3.690 -15.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -4.042 -3.080 -15.636 1.00 0.00 H new ATOM 545 N HIS A 98 -1.757 -2.661 -7.887 1.00 0.00 N ATOM 546 CA HIS A 98 -2.142 -2.652 -6.480 1.00 0.00 C ATOM 547 C HIS A 98 -1.689 -1.363 -5.801 1.00 0.00 C ATOM 548 O HIS A 98 -0.507 -1.022 -5.821 1.00 0.00 O ATOM 549 CB HIS A 98 -1.545 -3.860 -5.758 1.00 0.00 C ATOM 550 CG HIS A 98 -2.310 -5.129 -5.981 1.00 0.00 C ATOM 551 ND1 HIS A 98 -3.636 -5.347 -6.137 1.00 0.00 N flip ATOM 552 CD2 HIS A 98 -1.707 -6.366 -6.063 1.00 0.00 C flip ATOM 553 CE1 HIS A 98 -3.809 -6.699 -6.310 1.00 0.00 C flip ATOM 554 NE2 HIS A 98 -2.629 -7.291 -6.262 1.00 0.00 N flip ATOM 0 H HIS A 98 -0.839 -2.258 -8.076 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.229 -2.707 -6.426 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.517 -4.001 -6.092 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.507 -3.652 -4.689 1.00 0.00 H new ATOM 0 HD1 HIS A 98 -4.371 -4.639 -6.128 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -0.646 -6.550 -5.978 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -4.756 -7.197 -6.461 1.00 0.00 H new ATOM 562 N ALA A 99 -2.637 -0.651 -5.201 1.00 0.00 N ATOM 563 CA ALA A 99 -2.335 0.599 -4.515 1.00 0.00 C ATOM 564 C ALA A 99 -2.393 0.423 -3.001 1.00 0.00 C ATOM 565 O ALA A 99 -3.146 -0.407 -2.491 1.00 0.00 O ATOM 566 CB ALA A 99 -3.297 1.691 -4.958 1.00 0.00 C ATOM 0 H ALA A 99 -3.621 -0.919 -5.176 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.320 0.894 -4.782 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -3.059 2.619 -4.437 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -3.203 1.844 -6.033 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.319 1.394 -4.721 1.00 0.00 H new ATOM 572 N PHE A 100 -1.592 1.208 -2.287 1.00 0.00 N ATOM 573 CA PHE A 100 -1.552 1.137 -0.831 1.00 0.00 C ATOM 574 C PHE A 100 -1.176 2.488 -0.231 1.00 0.00 C ATOM 575 O PHE A 100 -0.671 3.370 -0.926 1.00 0.00 O ATOM 576 CB PHE A 100 -0.552 0.070 -0.379 1.00 0.00 C ATOM 577 CG PHE A 100 -0.852 -1.299 -0.920 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.769 -2.123 -0.287 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.215 -1.763 -2.059 1.00 0.00 C ATOM 580 CE1 PHE A 100 -2.047 -3.383 -0.782 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.489 -3.022 -2.559 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.406 -3.834 -1.919 1.00 0.00 C ATOM 0 H PHE A 100 -0.962 1.900 -2.693 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.547 0.866 -0.478 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.449 0.365 -0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.545 0.028 0.710 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.272 -1.776 0.604 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.504 -1.134 -2.562 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -2.765 -4.015 -0.280 1.00 0.00 H new ATOM 0 HE2 PHE A 100 0.013 -3.371 -3.449 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.621 -4.819 -2.307 1.00 0.00 H new ATOM 592 N HIS A 101 -1.428 2.644 1.065 1.00 0.00 N ATOM 593 CA HIS A 101 -1.117 3.888 1.760 1.00 0.00 C ATOM 594 C HIS A 101 0.387 4.025 1.982 1.00 0.00 C ATOM 595 O HIS A 101 1.032 3.113 2.501 1.00 0.00 O ATOM 596 CB HIS A 101 -1.850 3.945 3.100 1.00 0.00 C ATOM 597 CG HIS A 101 -3.333 4.099 2.965 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.227 3.108 3.313 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.079 5.136 2.519 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.458 3.529 3.085 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.396 4.757 2.603 1.00 0.00 N ATOM 0 H HIS A 101 -1.847 1.925 1.655 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.451 4.717 1.137 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.637 3.035 3.660 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.458 4.778 3.684 1.00 0.00 H new ATOM 0 HD1 HIS A 101 -3.977 2.193 3.688 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.707 6.086 2.163 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.362 2.965 3.263 1.00 0.00 H new ATOM 609 N ARG A 102 0.937 5.168 1.586 1.00 0.00 N ATOM 610 CA ARG A 102 2.364 5.422 1.741 1.00 0.00 C ATOM 611 C ARG A 102 2.886 4.822 3.044 1.00 0.00 C ATOM 612 O ARG A 102 3.933 4.175 3.067 1.00 0.00 O ATOM 613 CB ARG A 102 2.642 6.926 1.713 1.00 0.00 C ATOM 614 CG ARG A 102 2.530 7.540 0.327 1.00 0.00 C ATOM 615 CD ARG A 102 3.823 7.386 -0.457 1.00 0.00 C ATOM 616 NE ARG A 102 3.702 7.897 -1.820 1.00 0.00 N ATOM 617 CZ ARG A 102 3.772 9.187 -2.129 1.00 0.00 C ATOM 618 NH1 ARG A 102 3.962 10.091 -1.179 1.00 0.00 N ATOM 619 NH2 ARG A 102 3.652 9.575 -3.393 1.00 0.00 N ATOM 0 H ARG A 102 0.416 5.932 1.156 1.00 0.00 H new ATOM 0 HA ARG A 102 2.884 4.947 0.909 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.943 7.429 2.381 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.643 7.109 2.103 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.714 7.065 -0.218 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.281 8.597 0.415 1.00 0.00 H new ATOM 0 HD2 ARG A 102 4.624 7.915 0.058 1.00 0.00 H new ATOM 0 HD3 ARG A 102 4.105 6.333 -0.488 1.00 0.00 H new ATOM 0 HE ARG A 102 3.556 7.227 -2.575 1.00 0.00 H new ATOM 0 HH11 ARG A 102 4.055 9.797 -0.207 1.00 0.00 H new ATOM 0 HH12 ARG A 102 4.015 11.081 -1.420 1.00 0.00 H new ATOM 0 HH21 ARG A 102 3.506 8.882 -4.127 1.00 0.00 H new ATOM 0 HH22 ARG A 102 3.706 10.566 -3.630 1.00 0.00 H new ATOM 633 N LYS A 103 2.148 5.041 4.127 1.00 0.00 N ATOM 634 CA LYS A 103 2.534 4.522 5.434 1.00 0.00 C ATOM 635 C LYS A 103 2.372 3.006 5.487 1.00 0.00 C ATOM 636 O LYS A 103 3.316 2.282 5.805 1.00 0.00 O ATOM 637 CB LYS A 103 1.692 5.174 6.533 1.00 0.00 C ATOM 638 CG LYS A 103 1.812 6.688 6.574 1.00 0.00 C ATOM 639 CD LYS A 103 3.014 7.130 7.391 1.00 0.00 C ATOM 640 CE LYS A 103 2.688 7.187 8.876 1.00 0.00 C ATOM 641 NZ LYS A 103 1.673 8.233 9.182 1.00 0.00 N ATOM 0 H LYS A 103 1.279 5.575 4.125 1.00 0.00 H new ATOM 0 HA LYS A 103 3.584 4.763 5.597 1.00 0.00 H new ATOM 0 HB2 LYS A 103 0.646 4.905 6.386 1.00 0.00 H new ATOM 0 HB3 LYS A 103 1.993 4.768 7.499 1.00 0.00 H new ATOM 0 HG2 LYS A 103 1.899 7.075 5.559 1.00 0.00 H new ATOM 0 HG3 LYS A 103 0.904 7.114 7.001 1.00 0.00 H new ATOM 0 HD2 LYS A 103 3.842 6.440 7.225 1.00 0.00 H new ATOM 0 HD3 LYS A 103 3.345 8.112 7.052 1.00 0.00 H new ATOM 0 HE2 LYS A 103 2.318 6.215 9.204 1.00 0.00 H new ATOM 0 HE3 LYS A 103 3.599 7.389 9.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 1.766 8.527 10.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 1.823 9.054 8.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 0.720 7.849 9.023 1.00 0.00 H new ATOM 655 N CYS A 104 1.171 2.533 5.172 1.00 0.00 N ATOM 656 CA CYS A 104 0.886 1.103 5.182 1.00 0.00 C ATOM 657 C CYS A 104 1.981 0.324 4.459 1.00 0.00 C ATOM 658 O CYS A 104 2.540 -0.631 5.000 1.00 0.00 O ATOM 659 CB CYS A 104 -0.469 0.828 4.527 1.00 0.00 C ATOM 660 SG CYS A 104 -1.900 1.296 5.553 1.00 0.00 S ATOM 0 H CYS A 104 0.379 3.119 4.907 1.00 0.00 H new ATOM 0 HA CYS A 104 0.855 0.771 6.220 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.520 1.369 3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.537 -0.234 4.290 1.00 0.00 H new ATOM 0 HG CYS A 104 -2.995 0.890 4.982 1.00 0.00 H new ATOM 665 N LEU A 105 2.282 0.739 3.234 1.00 0.00 N ATOM 666 CA LEU A 105 3.311 0.081 2.435 1.00 0.00 C ATOM 667 C LEU A 105 4.645 0.063 3.174 1.00 0.00 C ATOM 668 O LEU A 105 5.191 -1.002 3.463 1.00 0.00 O ATOM 669 CB LEU A 105 3.470 0.790 1.089 1.00 0.00 C ATOM 670 CG LEU A 105 3.963 -0.076 -0.071 1.00 0.00 C ATOM 671 CD1 LEU A 105 2.917 -1.114 -0.445 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.310 0.791 -1.273 1.00 0.00 C ATOM 0 H LEU A 105 1.829 1.527 2.772 1.00 0.00 H new ATOM 0 HA LEU A 105 2.999 -0.949 2.262 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.508 1.220 0.812 1.00 0.00 H new ATOM 0 HB3 LEU A 105 4.165 1.620 1.218 1.00 0.00 H new ATOM 0 HG LEU A 105 4.865 -0.598 0.248 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.286 -1.721 -1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 105 2.717 -1.755 0.414 1.00 0.00 H new ATOM 0 HD13 LEU A 105 1.997 -0.612 -0.745 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.659 0.158 -2.089 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.425 1.341 -1.593 1.00 0.00 H new ATOM 0 HD23 LEU A 105 5.095 1.496 -0.999 1.00 0.00 H new ATOM 684 N ILE A 106 5.164 1.248 3.477 1.00 0.00 N ATOM 685 CA ILE A 106 6.432 1.368 4.184 1.00 0.00 C ATOM 686 C ILE A 106 6.502 0.395 5.357 1.00 0.00 C ATOM 687 O ILE A 106 7.523 -0.255 5.579 1.00 0.00 O ATOM 688 CB ILE A 106 6.653 2.800 4.707 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.755 3.782 3.538 1.00 0.00 C ATOM 690 CG2 ILE A 106 7.904 2.862 5.569 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.527 5.223 3.939 1.00 0.00 C ATOM 0 H ILE A 106 4.725 2.139 3.244 1.00 0.00 H new ATOM 0 HA ILE A 106 7.216 1.127 3.467 1.00 0.00 H new ATOM 0 HB ILE A 106 5.798 3.083 5.322 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.741 3.691 3.083 1.00 0.00 H new ATOM 0 HG13 ILE A 106 6.026 3.505 2.777 1.00 0.00 H new ATOM 0 HG21 ILE A 106 8.046 3.880 5.931 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.795 2.187 6.418 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.769 2.563 4.977 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.614 5.863 3.061 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.530 5.328 4.367 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.272 5.517 4.678 1.00 0.00 H new ATOM 703 N LYS A 107 5.407 0.298 6.103 1.00 0.00 N ATOM 704 CA LYS A 107 5.341 -0.598 7.252 1.00 0.00 C ATOM 705 C LYS A 107 5.392 -2.056 6.808 1.00 0.00 C ATOM 706 O LYS A 107 6.235 -2.826 7.269 1.00 0.00 O ATOM 707 CB LYS A 107 4.061 -0.341 8.052 1.00 0.00 C ATOM 708 CG LYS A 107 4.054 -1.006 9.417 1.00 0.00 C ATOM 709 CD LYS A 107 3.459 -2.403 9.353 1.00 0.00 C ATOM 710 CE LYS A 107 3.699 -3.170 10.645 1.00 0.00 C ATOM 711 NZ LYS A 107 3.440 -4.628 10.481 1.00 0.00 N ATOM 0 H LYS A 107 4.553 0.829 5.933 1.00 0.00 H new ATOM 0 HA LYS A 107 6.205 -0.400 7.887 1.00 0.00 H new ATOM 0 HB2 LYS A 107 3.932 0.734 8.180 1.00 0.00 H new ATOM 0 HB3 LYS A 107 3.206 -0.699 7.478 1.00 0.00 H new ATOM 0 HG2 LYS A 107 5.072 -1.060 9.802 1.00 0.00 H new ATOM 0 HG3 LYS A 107 3.481 -0.397 10.117 1.00 0.00 H new ATOM 0 HD2 LYS A 107 2.388 -2.335 9.162 1.00 0.00 H new ATOM 0 HD3 LYS A 107 3.898 -2.949 8.518 1.00 0.00 H new ATOM 0 HE2 LYS A 107 4.728 -3.018 10.972 1.00 0.00 H new ATOM 0 HE3 LYS A 107 3.054 -2.772 11.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 3.615 -5.115 11.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 2.451 -4.775 10.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 4.073 -5.013 9.751 1.00 0.00 H new ATOM 725 N TRP A 108 4.486 -2.428 5.911 1.00 0.00 N ATOM 726 CA TRP A 108 4.429 -3.795 5.404 1.00 0.00 C ATOM 727 C TRP A 108 5.784 -4.228 4.855 1.00 0.00 C ATOM 728 O TRP A 108 6.362 -5.217 5.309 1.00 0.00 O ATOM 729 CB TRP A 108 3.363 -3.912 4.314 1.00 0.00 C ATOM 730 CG TRP A 108 3.341 -5.254 3.646 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.864 -5.570 2.425 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.765 -6.459 4.163 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.648 -6.899 2.151 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.977 -7.467 3.202 1.00 0.00 C ATOM 735 CE3 TRP A 108 2.094 -6.785 5.344 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.539 -8.776 3.388 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.660 -8.084 5.527 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.885 -9.067 4.553 1.00 0.00 C ATOM 0 H TRP A 108 3.781 -1.803 5.520 1.00 0.00 H new ATOM 0 HA TRP A 108 4.166 -4.453 6.232 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.384 -3.715 4.751 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.537 -3.143 3.562 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.373 -4.877 1.771 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.940 -7.384 1.303 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.918 -6.035 6.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.710 -9.534 2.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 1.139 -8.347 6.436 1.00 0.00 H new ATOM 0 HH2 TRP A 108 1.535 -10.074 4.726 1.00 0.00 H new ATOM 749 N LEU A 109 6.287 -3.484 3.876 1.00 0.00 N ATOM 750 CA LEU A 109 7.576 -3.791 3.265 1.00 0.00 C ATOM 751 C LEU A 109 8.548 -4.353 4.298 1.00 0.00 C ATOM 752 O LEU A 109 9.103 -5.435 4.117 1.00 0.00 O ATOM 753 CB LEU A 109 8.168 -2.538 2.619 1.00 0.00 C ATOM 754 CG LEU A 109 7.482 -2.054 1.341 1.00 0.00 C ATOM 755 CD1 LEU A 109 7.893 -0.624 1.024 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.812 -2.976 0.177 1.00 0.00 C ATOM 0 H LEU A 109 5.822 -2.663 3.488 1.00 0.00 H new ATOM 0 HA LEU A 109 7.415 -4.547 2.496 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.142 -1.730 3.350 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.217 -2.731 2.394 1.00 0.00 H new ATOM 0 HG LEU A 109 6.404 -2.074 1.500 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.395 -0.296 0.111 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.606 0.028 1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 109 8.973 -0.578 0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 109 7.315 -2.616 -0.724 1.00 0.00 H new ATOM 0 HD22 LEU A 109 8.890 -2.988 0.017 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.467 -3.985 0.403 1.00 0.00 H new ATOM 768 N GLU A 110 8.745 -3.610 5.383 1.00 0.00 N ATOM 769 CA GLU A 110 9.649 -4.035 6.445 1.00 0.00 C ATOM 770 C GLU A 110 9.511 -5.531 6.710 1.00 0.00 C ATOM 771 O GLU A 110 10.483 -6.281 6.623 1.00 0.00 O ATOM 772 CB GLU A 110 9.369 -3.250 7.728 1.00 0.00 C ATOM 773 CG GLU A 110 9.872 -1.816 7.687 1.00 0.00 C ATOM 774 CD GLU A 110 11.353 -1.726 7.373 1.00 0.00 C ATOM 775 OE1 GLU A 110 11.709 -1.744 6.177 1.00 0.00 O ATOM 776 OE2 GLU A 110 12.156 -1.638 8.326 1.00 0.00 O ATOM 0 H GLU A 110 8.291 -2.712 5.549 1.00 0.00 H new ATOM 0 HA GLU A 110 10.670 -3.834 6.121 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.295 -3.244 7.913 1.00 0.00 H new ATOM 0 HB3 GLU A 110 9.834 -3.765 8.568 1.00 0.00 H new ATOM 0 HG2 GLU A 110 9.311 -1.259 6.936 1.00 0.00 H new ATOM 0 HG3 GLU A 110 9.679 -1.339 8.648 1.00 0.00 H new ATOM 783 N VAL A 111 8.295 -5.958 7.036 1.00 0.00 N ATOM 784 CA VAL A 111 8.028 -7.364 7.314 1.00 0.00 C ATOM 785 C VAL A 111 8.382 -8.239 6.116 1.00 0.00 C ATOM 786 O VAL A 111 9.065 -9.253 6.257 1.00 0.00 O ATOM 787 CB VAL A 111 6.550 -7.593 7.682 1.00 0.00 C ATOM 788 CG1 VAL A 111 6.280 -9.071 7.917 1.00 0.00 C ATOM 789 CG2 VAL A 111 6.174 -6.773 8.907 1.00 0.00 C ATOM 0 H VAL A 111 7.479 -5.350 7.114 1.00 0.00 H new ATOM 0 HA VAL A 111 8.654 -7.642 8.162 1.00 0.00 H new ATOM 0 HB VAL A 111 5.931 -7.264 6.848 1.00 0.00 H new ATOM 0 HG11 VAL A 111 5.231 -9.213 8.176 1.00 0.00 H new ATOM 0 HG12 VAL A 111 6.509 -9.631 7.010 1.00 0.00 H new ATOM 0 HG13 VAL A 111 6.907 -9.430 8.733 1.00 0.00 H new ATOM 0 HG21 VAL A 111 5.126 -6.946 9.153 1.00 0.00 H new ATOM 0 HG22 VAL A 111 6.799 -7.070 9.749 1.00 0.00 H new ATOM 0 HG23 VAL A 111 6.327 -5.714 8.697 1.00 0.00 H new ATOM 799 N ARG A 112 7.914 -7.838 4.939 1.00 0.00 N ATOM 800 CA ARG A 112 8.182 -8.585 3.716 1.00 0.00 C ATOM 801 C ARG A 112 8.233 -7.653 2.509 1.00 0.00 C ATOM 802 O ARG A 112 7.318 -6.860 2.284 1.00 0.00 O ATOM 803 CB ARG A 112 7.109 -9.655 3.502 1.00 0.00 C ATOM 804 CG ARG A 112 7.418 -10.973 4.193 1.00 0.00 C ATOM 805 CD ARG A 112 6.148 -11.751 4.501 1.00 0.00 C ATOM 806 NE ARG A 112 6.359 -12.753 5.542 1.00 0.00 N ATOM 807 CZ ARG A 112 5.370 -13.375 6.175 1.00 0.00 C ATOM 808 NH1 ARG A 112 4.109 -13.099 5.874 1.00 0.00 N ATOM 809 NH2 ARG A 112 5.643 -14.275 7.111 1.00 0.00 N ATOM 0 H ARG A 112 7.347 -7.000 4.806 1.00 0.00 H new ATOM 0 HA ARG A 112 9.153 -9.069 3.821 1.00 0.00 H new ATOM 0 HB2 ARG A 112 6.154 -9.278 3.867 1.00 0.00 H new ATOM 0 HB3 ARG A 112 6.993 -9.833 2.433 1.00 0.00 H new ATOM 0 HG2 ARG A 112 8.069 -11.574 3.558 1.00 0.00 H new ATOM 0 HG3 ARG A 112 7.962 -10.782 5.118 1.00 0.00 H new ATOM 0 HD2 ARG A 112 5.367 -11.059 4.817 1.00 0.00 H new ATOM 0 HD3 ARG A 112 5.793 -12.240 3.594 1.00 0.00 H new ATOM 0 HE ARG A 112 7.318 -12.988 5.797 1.00 0.00 H new ATOM 0 HH11 ARG A 112 3.896 -12.408 5.155 1.00 0.00 H new ATOM 0 HH12 ARG A 112 3.352 -13.578 6.361 1.00 0.00 H new ATOM 0 HH21 ARG A 112 6.612 -14.490 7.345 1.00 0.00 H new ATOM 0 HH22 ARG A 112 4.884 -14.752 7.597 1.00 0.00 H new ATOM 823 N LYS A 113 9.309 -7.753 1.736 1.00 0.00 N ATOM 824 CA LYS A 113 9.480 -6.921 0.551 1.00 0.00 C ATOM 825 C LYS A 113 8.616 -7.426 -0.599 1.00 0.00 C ATOM 826 O LYS A 113 9.087 -7.568 -1.728 1.00 0.00 O ATOM 827 CB LYS A 113 10.951 -6.899 0.127 1.00 0.00 C ATOM 828 CG LYS A 113 11.868 -6.246 1.146 1.00 0.00 C ATOM 829 CD LYS A 113 13.309 -6.221 0.664 1.00 0.00 C ATOM 830 CE LYS A 113 14.075 -5.049 1.257 1.00 0.00 C ATOM 831 NZ LYS A 113 14.181 -5.148 2.739 1.00 0.00 N ATOM 0 H LYS A 113 10.076 -8.402 1.909 1.00 0.00 H new ATOM 0 HA LYS A 113 9.164 -5.908 0.800 1.00 0.00 H new ATOM 0 HB2 LYS A 113 11.285 -7.922 -0.047 1.00 0.00 H new ATOM 0 HB3 LYS A 113 11.039 -6.369 -0.821 1.00 0.00 H new ATOM 0 HG2 LYS A 113 11.531 -5.228 1.341 1.00 0.00 H new ATOM 0 HG3 LYS A 113 11.808 -6.787 2.090 1.00 0.00 H new ATOM 0 HD2 LYS A 113 13.801 -7.154 0.937 1.00 0.00 H new ATOM 0 HD3 LYS A 113 13.329 -6.157 -0.424 1.00 0.00 H new ATOM 0 HE2 LYS A 113 15.074 -5.012 0.823 1.00 0.00 H new ATOM 0 HE3 LYS A 113 13.577 -4.117 0.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 14.767 -4.368 3.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 13.232 -5.090 3.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 14.618 -6.056 2.996 1.00 0.00 H new ATOM 845 N VAL A 114 7.347 -7.696 -0.306 1.00 0.00 N ATOM 846 CA VAL A 114 6.416 -8.183 -1.317 1.00 0.00 C ATOM 847 C VAL A 114 5.047 -7.530 -1.163 1.00 0.00 C ATOM 848 O VAL A 114 4.815 -6.761 -0.229 1.00 0.00 O ATOM 849 CB VAL A 114 6.255 -9.713 -1.241 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.595 -10.402 -1.447 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.637 -10.117 0.089 1.00 0.00 C ATOM 0 H VAL A 114 6.941 -7.586 0.623 1.00 0.00 H new ATOM 0 HA VAL A 114 6.835 -7.917 -2.288 1.00 0.00 H new ATOM 0 HB VAL A 114 5.584 -10.031 -2.039 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.461 -11.482 -1.390 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.994 -10.137 -2.426 1.00 0.00 H new ATOM 0 HG13 VAL A 114 8.292 -10.081 -0.673 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.530 -11.201 0.126 1.00 0.00 H new ATOM 0 HG22 VAL A 114 6.281 -9.788 0.904 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.656 -9.652 0.191 1.00 0.00 H new ATOM 861 N CYS A 115 4.142 -7.842 -2.084 1.00 0.00 N ATOM 862 CA CYS A 115 2.794 -7.287 -2.052 1.00 0.00 C ATOM 863 C CYS A 115 1.863 -8.167 -1.223 1.00 0.00 C ATOM 864 O CYS A 115 1.768 -9.378 -1.427 1.00 0.00 O ATOM 865 CB CYS A 115 2.246 -7.141 -3.473 1.00 0.00 C ATOM 866 SG CYS A 115 0.755 -6.101 -3.591 1.00 0.00 S ATOM 0 H CYS A 115 4.318 -8.477 -2.863 1.00 0.00 H new ATOM 0 HA CYS A 115 2.844 -6.303 -1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 115 3.023 -6.717 -4.109 1.00 0.00 H new ATOM 0 HB3 CYS A 115 2.017 -8.131 -3.866 1.00 0.00 H new ATOM 0 HG CYS A 115 0.961 -4.975 -2.975 1.00 0.00 H new ATOM 871 N PRO A 116 1.158 -7.546 -0.266 1.00 0.00 N ATOM 872 CA PRO A 116 0.221 -8.253 0.612 1.00 0.00 C ATOM 873 C PRO A 116 -1.022 -8.730 -0.131 1.00 0.00 C ATOM 874 O PRO A 116 -1.951 -9.268 0.473 1.00 0.00 O ATOM 875 CB PRO A 116 -0.152 -7.198 1.656 1.00 0.00 C ATOM 876 CG PRO A 116 0.065 -5.893 0.970 1.00 0.00 C ATOM 877 CD PRO A 116 1.221 -6.105 0.032 1.00 0.00 C ATOM 0 HA PRO A 116 0.662 -9.155 1.036 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.187 -7.309 1.978 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.470 -7.285 2.547 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -0.828 -5.585 0.426 1.00 0.00 H new ATOM 0 HG3 PRO A 116 0.286 -5.106 1.690 1.00 0.00 H new ATOM 0 HD2 PRO A 116 1.121 -5.503 -0.871 1.00 0.00 H new ATOM 0 HD3 PRO A 116 2.169 -5.831 0.494 1.00 0.00 H new ATOM 885 N LEU A 117 -1.034 -8.530 -1.445 1.00 0.00 N ATOM 886 CA LEU A 117 -2.164 -8.940 -2.271 1.00 0.00 C ATOM 887 C LEU A 117 -1.761 -10.056 -3.230 1.00 0.00 C ATOM 888 O LEU A 117 -2.164 -11.208 -3.063 1.00 0.00 O ATOM 889 CB LEU A 117 -2.705 -7.746 -3.059 1.00 0.00 C ATOM 890 CG LEU A 117 -3.753 -6.891 -2.347 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.129 -5.688 -3.198 1.00 0.00 C ATOM 892 CD2 LEU A 117 -4.986 -7.721 -2.020 1.00 0.00 C ATOM 0 H LEU A 117 -0.274 -8.086 -1.961 1.00 0.00 H new ATOM 0 HA LEU A 117 -2.946 -9.317 -1.612 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -1.866 -7.105 -3.330 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.138 -8.116 -3.989 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.324 -6.529 -1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -4.876 -5.091 -2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.243 -5.081 -3.381 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.538 -6.029 -4.149 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -5.721 -7.096 -1.513 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.416 -8.113 -2.942 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -4.705 -8.550 -1.370 1.00 0.00 H new ATOM 904 N CYS A 118 -0.961 -9.708 -4.232 1.00 0.00 N ATOM 905 CA CYS A 118 -0.500 -10.680 -5.216 1.00 0.00 C ATOM 906 C CYS A 118 0.659 -11.505 -4.665 1.00 0.00 C ATOM 907 O CYS A 118 0.847 -12.660 -5.044 1.00 0.00 O ATOM 908 CB CYS A 118 -0.070 -9.970 -6.501 1.00 0.00 C ATOM 909 SG CYS A 118 1.186 -8.674 -6.250 1.00 0.00 S ATOM 0 H CYS A 118 -0.618 -8.759 -4.384 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.327 -11.354 -5.440 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.322 -10.710 -7.199 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -0.948 -9.524 -6.968 1.00 0.00 H new ATOM 0 HG CYS A 118 0.735 -7.790 -5.410 1.00 0.00 H new ATOM 914 N ASN A 119 1.433 -10.903 -3.768 1.00 0.00 N ATOM 915 CA ASN A 119 2.574 -11.582 -3.165 1.00 0.00 C ATOM 916 C ASN A 119 3.700 -11.758 -4.178 1.00 0.00 C ATOM 917 O ASN A 119 4.260 -12.846 -4.316 1.00 0.00 O ATOM 918 CB ASN A 119 2.150 -12.946 -2.614 1.00 0.00 C ATOM 919 CG ASN A 119 3.188 -13.542 -1.684 1.00 0.00 C ATOM 920 OD1 ASN A 119 4.088 -14.261 -2.119 1.00 0.00 O ATOM 921 ND2 ASN A 119 3.068 -13.245 -0.395 1.00 0.00 N ATOM 0 H ASN A 119 1.291 -9.947 -3.443 1.00 0.00 H new ATOM 0 HA ASN A 119 2.941 -10.964 -2.345 1.00 0.00 H new ATOM 0 HB2 ASN A 119 1.205 -12.841 -2.080 1.00 0.00 H new ATOM 0 HB3 ASN A 119 1.973 -13.631 -3.443 1.00 0.00 H new ATOM 0 HD21 ASN A 119 3.738 -13.617 0.279 1.00 0.00 H new ATOM 0 HD22 ASN A 119 2.306 -12.645 -0.079 1.00 0.00 H new ATOM 928 N MET A 120 4.027 -10.681 -4.884 1.00 0.00 N ATOM 929 CA MET A 120 5.089 -10.716 -5.884 1.00 0.00 C ATOM 930 C MET A 120 6.241 -9.800 -5.486 1.00 0.00 C ATOM 931 O MET A 120 6.055 -8.786 -4.813 1.00 0.00 O ATOM 932 CB MET A 120 4.543 -10.304 -7.252 1.00 0.00 C ATOM 933 CG MET A 120 3.846 -11.432 -7.994 1.00 0.00 C ATOM 934 SD MET A 120 4.913 -12.865 -8.240 1.00 0.00 S ATOM 935 CE MET A 120 5.095 -12.850 -10.022 1.00 0.00 C ATOM 0 H MET A 120 3.573 -9.773 -4.783 1.00 0.00 H new ATOM 0 HA MET A 120 5.465 -11.737 -5.943 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.842 -9.479 -7.121 1.00 0.00 H new ATOM 0 HB3 MET A 120 5.364 -9.931 -7.864 1.00 0.00 H new ATOM 0 HG2 MET A 120 2.960 -11.735 -7.437 1.00 0.00 H new ATOM 0 HG3 MET A 120 3.504 -11.068 -8.963 1.00 0.00 H new ATOM 0 HE1 MET A 120 5.731 -13.680 -10.330 1.00 0.00 H new ATOM 0 HE2 MET A 120 4.115 -12.951 -10.489 1.00 0.00 H new ATOM 0 HE3 MET A 120 5.550 -11.910 -10.333 1.00 0.00 H new ATOM 945 N PRO A 121 7.461 -10.163 -5.909 1.00 0.00 N ATOM 946 CA PRO A 121 8.667 -9.386 -5.609 1.00 0.00 C ATOM 947 C PRO A 121 8.699 -8.054 -6.350 1.00 0.00 C ATOM 948 O PRO A 121 8.835 -8.016 -7.573 1.00 0.00 O ATOM 949 CB PRO A 121 9.802 -10.293 -6.090 1.00 0.00 C ATOM 950 CG PRO A 121 9.183 -11.150 -7.140 1.00 0.00 C ATOM 951 CD PRO A 121 7.756 -11.359 -6.715 1.00 0.00 C ATOM 0 HA PRO A 121 8.730 -9.124 -4.553 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.631 -9.710 -6.492 1.00 0.00 H new ATOM 0 HB3 PRO A 121 10.202 -10.894 -5.273 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.233 -10.668 -8.116 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.708 -12.101 -7.227 1.00 0.00 H new ATOM 0 HD2 PRO A 121 7.089 -11.440 -7.573 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.640 -12.274 -6.134 1.00 0.00 H new