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 146:sc= -1.06 USER MOD Set 1.2: A 98 HIS : no HD1:sc= -0.914 X(o=-3.5,f=-3.7) USER MOD Set 1.3: A 115 CYS SG : rot 54:sc= 0.588 USER MOD Set 1.4: A 118 CYS SG : rot -57:sc= -2.1 USER MOD Set 2.1: A 78 CYS SG : rot 130:sc= -0.232 USER MOD Set 2.2: A 81 CYS SG : rot -54:sc= -0.841 USER MOD Set 2.3: A 101 HIS : no HE2:sc=-0.000416 K(o=-2.4,f=-3.3) USER MOD Set 2.4: A 104 CYS SG : rot -174:sc= -1.29 USER MOD Single : A 86 LYS NZ :NH3+ 163:sc= -0.0203 (180deg=-0.226) USER MOD Single : A 94 CYS SG : rot 180:sc= -0.801 USER MOD Single : A 97 LYS NZ :NH3+ -120:sc=-0.00311 (180deg=-0.314) USER MOD Single : A 103 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 107 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.336) USER MOD Single : A 113 LYS NZ :NH3+ -142:sc= -1.44 (180deg=-3.29!) USER MOD Single : A 119 ASN : amide:sc= 0.882 K(o=0.88,f=-0.12) USER MOD Single : A 120 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -9.767 -1.830 -1.751 1.00 0.00 N ATOM 226 CA LEU A 77 -9.487 -1.347 -0.403 1.00 0.00 C ATOM 227 C LEU A 77 -8.115 -1.817 0.069 1.00 0.00 C ATOM 228 O LEU A 77 -7.651 -2.893 -0.310 1.00 0.00 O ATOM 229 CB LEU A 77 -10.566 -1.831 0.567 1.00 0.00 C ATOM 230 CG LEU A 77 -11.992 -1.364 0.272 1.00 0.00 C ATOM 231 CD1 LEU A 77 -12.991 -2.128 1.126 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.122 0.134 0.506 1.00 0.00 C ATOM 0 HA LEU A 77 -9.490 -0.257 -0.426 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.556 -2.921 0.575 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.298 -1.502 1.571 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.211 -1.568 -0.776 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -14.000 -1.782 0.902 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.916 -3.193 0.908 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -12.774 -1.957 2.180 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.143 0.449 0.291 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -11.883 0.362 1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -11.433 0.666 -0.150 1.00 0.00 H new ATOM 244 N CYS A 78 -7.470 -1.005 0.900 1.00 0.00 N ATOM 245 CA CYS A 78 -6.152 -1.337 1.427 1.00 0.00 C ATOM 246 C CYS A 78 -6.189 -2.658 2.190 1.00 0.00 C ATOM 247 O CYS A 78 -6.983 -2.831 3.114 1.00 0.00 O ATOM 248 CB CYS A 78 -5.649 -0.220 2.343 1.00 0.00 C ATOM 249 SG CYS A 78 -3.980 -0.504 3.014 1.00 0.00 S ATOM 0 H CYS A 78 -7.840 -0.111 1.223 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.468 -1.442 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -5.651 0.719 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.347 -0.102 3.172 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.248 0.552 2.818 1.00 0.00 H new ATOM 254 N ALA A 79 -5.322 -3.586 1.798 1.00 0.00 N ATOM 255 CA ALA A 79 -5.253 -4.890 2.446 1.00 0.00 C ATOM 256 C ALA A 79 -4.208 -4.896 3.557 1.00 0.00 C ATOM 257 O ALA A 79 -3.739 -5.955 3.976 1.00 0.00 O ATOM 258 CB ALA A 79 -4.945 -5.973 1.422 1.00 0.00 C ATOM 0 H ALA A 79 -4.658 -3.459 1.035 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.224 -5.097 2.896 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.896 -6.941 1.920 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.730 -5.993 0.666 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.988 -5.762 0.946 1.00 0.00 H new ATOM 264 N VAL A 80 -3.846 -3.707 4.029 1.00 0.00 N ATOM 265 CA VAL A 80 -2.856 -3.576 5.091 1.00 0.00 C ATOM 266 C VAL A 80 -3.499 -3.089 6.385 1.00 0.00 C ATOM 267 O VAL A 80 -3.139 -3.532 7.476 1.00 0.00 O ATOM 268 CB VAL A 80 -1.730 -2.604 4.692 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.699 -2.496 5.805 1.00 0.00 C ATOM 270 CG2 VAL A 80 -1.078 -3.049 3.392 1.00 0.00 C ATOM 0 H VAL A 80 -4.224 -2.821 3.693 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.430 -4.567 5.251 1.00 0.00 H new ATOM 0 HB VAL A 80 -2.165 -1.617 4.534 1.00 0.00 H new ATOM 0 HG11 VAL A 80 0.089 -1.805 5.505 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.179 -2.128 6.711 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.267 -3.478 5.997 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -0.285 -2.351 3.125 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.656 -4.046 3.519 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.825 -3.070 2.599 1.00 0.00 H new ATOM 280 N CYS A 81 -4.454 -2.174 6.256 1.00 0.00 N ATOM 281 CA CYS A 81 -5.149 -1.625 7.413 1.00 0.00 C ATOM 282 C CYS A 81 -6.657 -1.827 7.289 1.00 0.00 C ATOM 283 O CYS A 81 -7.434 -1.290 8.080 1.00 0.00 O ATOM 284 CB CYS A 81 -4.834 -0.135 7.565 1.00 0.00 C ATOM 285 SG CYS A 81 -5.391 0.889 6.165 1.00 0.00 S ATOM 0 H CYS A 81 -4.764 -1.797 5.360 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.801 -2.155 8.299 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.301 0.233 8.479 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.758 -0.013 7.685 1.00 0.00 H new ATOM 0 HG CYS A 81 -4.903 0.413 5.058 1.00 0.00 H new ATOM 290 N LEU A 82 -7.063 -2.604 6.292 1.00 0.00 N ATOM 291 CA LEU A 82 -8.478 -2.878 6.063 1.00 0.00 C ATOM 292 C LEU A 82 -9.293 -1.589 6.086 1.00 0.00 C ATOM 293 O LEU A 82 -10.257 -1.467 6.841 1.00 0.00 O ATOM 294 CB LEU A 82 -9.007 -3.848 7.121 1.00 0.00 C ATOM 295 CG LEU A 82 -8.286 -5.193 7.219 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.848 -6.017 8.367 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.400 -5.956 5.907 1.00 0.00 C ATOM 0 H LEU A 82 -6.433 -3.056 5.629 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.580 -3.333 5.078 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.954 -3.358 8.093 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -10.061 -4.037 6.917 1.00 0.00 H new ATOM 0 HG LEU A 82 -7.231 -5.005 7.416 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -8.323 -6.971 8.421 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.714 -5.475 9.303 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.910 -6.197 8.200 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -7.881 -6.911 5.995 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.451 -6.134 5.680 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -7.949 -5.371 5.105 1.00 0.00 H new ATOM 309 N GLU A 83 -8.900 -0.632 5.251 1.00 0.00 N ATOM 310 CA GLU A 83 -9.596 0.647 5.175 1.00 0.00 C ATOM 311 C GLU A 83 -9.662 1.146 3.734 1.00 0.00 C ATOM 312 O GLU A 83 -8.988 0.615 2.851 1.00 0.00 O ATOM 313 CB GLU A 83 -8.897 1.686 6.055 1.00 0.00 C ATOM 314 CG GLU A 83 -9.094 1.455 7.543 1.00 0.00 C ATOM 315 CD GLU A 83 -7.930 1.964 8.372 1.00 0.00 C ATOM 316 OE1 GLU A 83 -7.204 2.858 7.890 1.00 0.00 O ATOM 317 OE2 GLU A 83 -7.745 1.466 9.502 1.00 0.00 O ATOM 0 H GLU A 83 -8.104 -0.718 4.619 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.614 0.500 5.537 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.830 1.679 5.833 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.269 2.677 5.797 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.009 1.951 7.866 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -9.227 0.389 7.727 1.00 0.00 H new ATOM 324 N ASP A 84 -10.478 2.169 3.506 1.00 0.00 N ATOM 325 CA ASP A 84 -10.632 2.740 2.173 1.00 0.00 C ATOM 326 C ASP A 84 -9.620 3.858 1.940 1.00 0.00 C ATOM 327 O ASP A 84 -9.234 4.564 2.872 1.00 0.00 O ATOM 328 CB ASP A 84 -12.053 3.275 1.986 1.00 0.00 C ATOM 329 CG ASP A 84 -12.591 3.939 3.238 1.00 0.00 C ATOM 330 OD1 ASP A 84 -13.083 3.216 4.129 1.00 0.00 O ATOM 331 OD2 ASP A 84 -12.521 5.183 3.326 1.00 0.00 O ATOM 0 H ASP A 84 -11.043 2.620 4.226 1.00 0.00 H new ATOM 0 HA ASP A 84 -10.449 1.951 1.443 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -12.063 3.992 1.165 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -12.712 2.455 1.701 1.00 0.00 H new ATOM 336 N PHE A 85 -9.193 4.011 0.691 1.00 0.00 N ATOM 337 CA PHE A 85 -8.224 5.041 0.336 1.00 0.00 C ATOM 338 C PHE A 85 -8.883 6.417 0.292 1.00 0.00 C ATOM 339 O PHE A 85 -10.098 6.531 0.130 1.00 0.00 O ATOM 340 CB PHE A 85 -7.586 4.726 -1.019 1.00 0.00 C ATOM 341 CG PHE A 85 -7.026 3.335 -1.108 1.00 0.00 C ATOM 342 CD1 PHE A 85 -5.854 3.002 -0.449 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.671 2.361 -1.853 1.00 0.00 C ATOM 344 CE1 PHE A 85 -5.336 1.723 -0.529 1.00 0.00 C ATOM 345 CE2 PHE A 85 -7.158 1.080 -1.936 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.989 0.762 -1.274 1.00 0.00 C ATOM 0 H PHE A 85 -9.503 3.435 -0.092 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.448 5.053 1.102 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -8.332 4.860 -1.803 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -6.788 5.443 -1.212 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.339 3.751 0.134 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -8.585 2.605 -2.375 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.422 1.476 -0.009 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -7.671 0.329 -2.518 1.00 0.00 H new ATOM 0 HZ PHE A 85 -5.586 -0.238 -1.339 1.00 0.00 H new ATOM 356 N LYS A 86 -8.073 7.460 0.440 1.00 0.00 N ATOM 357 CA LYS A 86 -8.575 8.828 0.417 1.00 0.00 C ATOM 358 C LYS A 86 -7.571 9.765 -0.248 1.00 0.00 C ATOM 359 O LYS A 86 -6.363 9.529 -0.236 1.00 0.00 O ATOM 360 CB LYS A 86 -8.872 9.308 1.839 1.00 0.00 C ATOM 361 CG LYS A 86 -9.888 8.449 2.572 1.00 0.00 C ATOM 362 CD LYS A 86 -10.614 9.238 3.648 1.00 0.00 C ATOM 363 CE LYS A 86 -11.734 10.082 3.060 1.00 0.00 C ATOM 364 NZ LYS A 86 -12.876 9.244 2.599 1.00 0.00 N ATOM 0 H LYS A 86 -7.065 7.383 0.577 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.497 8.840 -0.164 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -7.943 9.324 2.409 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -9.238 10.334 1.798 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -10.612 8.053 1.860 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -9.384 7.594 3.024 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -11.024 8.552 4.389 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -9.906 9.883 4.168 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -12.084 10.793 3.808 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -11.349 10.664 2.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -13.718 9.842 2.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -12.634 8.797 1.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -13.074 8.508 3.306 1.00 0.00 H new ATOM 378 N PRO A 87 -8.080 10.855 -0.841 1.00 0.00 N ATOM 379 CA PRO A 87 -7.245 11.850 -1.520 1.00 0.00 C ATOM 380 C PRO A 87 -6.396 12.657 -0.543 1.00 0.00 C ATOM 381 O PRO A 87 -5.264 13.031 -0.852 1.00 0.00 O ATOM 382 CB PRO A 87 -8.265 12.754 -2.216 1.00 0.00 C ATOM 383 CG PRO A 87 -9.509 12.613 -1.409 1.00 0.00 C ATOM 384 CD PRO A 87 -9.511 11.200 -0.894 1.00 0.00 C ATOM 0 HA PRO A 87 -6.531 11.387 -2.202 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.925 13.789 -2.241 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.426 12.447 -3.249 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.524 13.328 -0.586 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.393 12.808 -2.017 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.978 11.131 0.089 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -10.061 10.532 -1.556 1.00 0.00 H new ATOM 392 N ARG A 88 -6.950 12.923 0.635 1.00 0.00 N ATOM 393 CA ARG A 88 -6.243 13.687 1.657 1.00 0.00 C ATOM 394 C ARG A 88 -4.836 13.137 1.871 1.00 0.00 C ATOM 395 O ARG A 88 -3.893 13.892 2.109 1.00 0.00 O ATOM 396 CB ARG A 88 -7.020 13.658 2.974 1.00 0.00 C ATOM 397 CG ARG A 88 -8.162 14.659 3.031 1.00 0.00 C ATOM 398 CD ARG A 88 -8.550 14.981 4.465 1.00 0.00 C ATOM 399 NE ARG A 88 -9.456 13.982 5.025 1.00 0.00 N ATOM 400 CZ ARG A 88 -10.198 14.187 6.107 1.00 0.00 C ATOM 401 NH1 ARG A 88 -10.143 15.350 6.743 1.00 0.00 N ATOM 402 NH2 ARG A 88 -10.999 13.229 6.555 1.00 0.00 N ATOM 0 H ARG A 88 -7.886 12.621 0.906 1.00 0.00 H new ATOM 0 HA ARG A 88 -6.162 14.718 1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -7.419 12.656 3.128 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -6.332 13.857 3.796 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -7.870 15.575 2.518 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -9.026 14.258 2.501 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -7.651 15.040 5.079 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -9.025 15.961 4.500 1.00 0.00 H new ATOM 0 HE ARG A 88 -9.523 13.077 4.559 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -9.530 16.090 6.401 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -10.714 15.504 7.574 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -11.045 12.334 6.068 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -11.568 13.388 7.386 1.00 0.00 H new ATOM 416 N ASP A 89 -4.703 11.818 1.784 1.00 0.00 N ATOM 417 CA ASP A 89 -3.411 11.167 1.968 1.00 0.00 C ATOM 418 C ASP A 89 -2.838 10.709 0.631 1.00 0.00 C ATOM 419 O ASP A 89 -3.582 10.407 -0.302 1.00 0.00 O ATOM 420 CB ASP A 89 -3.548 9.973 2.914 1.00 0.00 C ATOM 421 CG ASP A 89 -3.426 10.373 4.372 1.00 0.00 C ATOM 422 OD1 ASP A 89 -2.593 11.250 4.678 1.00 0.00 O ATOM 423 OD2 ASP A 89 -4.164 9.807 5.206 1.00 0.00 O ATOM 0 H ASP A 89 -5.473 11.179 1.587 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.726 11.892 2.407 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.513 9.493 2.751 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -2.781 9.235 2.677 1.00 0.00 H new ATOM 428 N GLU A 90 -1.512 10.661 0.545 1.00 0.00 N ATOM 429 CA GLU A 90 -0.841 10.241 -0.679 1.00 0.00 C ATOM 430 C GLU A 90 -0.991 8.738 -0.894 1.00 0.00 C ATOM 431 O GLU A 90 -1.032 7.963 0.063 1.00 0.00 O ATOM 432 CB GLU A 90 0.642 10.615 -0.628 1.00 0.00 C ATOM 433 CG GLU A 90 0.912 12.078 -0.936 1.00 0.00 C ATOM 434 CD GLU A 90 0.693 12.417 -2.397 1.00 0.00 C ATOM 435 OE1 GLU A 90 -0.478 12.574 -2.802 1.00 0.00 O ATOM 436 OE2 GLU A 90 1.694 12.526 -3.136 1.00 0.00 O ATOM 0 H GLU A 90 -0.882 10.908 1.308 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.310 10.758 -1.516 1.00 0.00 H new ATOM 0 HB2 GLU A 90 1.033 10.383 0.363 1.00 0.00 H new ATOM 0 HB3 GLU A 90 1.189 9.996 -1.339 1.00 0.00 H new ATOM 0 HG2 GLU A 90 0.262 12.701 -0.321 1.00 0.00 H new ATOM 0 HG3 GLU A 90 1.939 12.320 -0.661 1.00 0.00 H new ATOM 443 N LEU A 91 -1.071 8.332 -2.156 1.00 0.00 N ATOM 444 CA LEU A 91 -1.217 6.921 -2.498 1.00 0.00 C ATOM 445 C LEU A 91 -0.050 6.446 -3.358 1.00 0.00 C ATOM 446 O LEU A 91 0.475 7.196 -4.180 1.00 0.00 O ATOM 447 CB LEU A 91 -2.537 6.689 -3.237 1.00 0.00 C ATOM 448 CG LEU A 91 -3.764 7.389 -2.653 1.00 0.00 C ATOM 449 CD1 LEU A 91 -4.848 7.535 -3.710 1.00 0.00 C ATOM 450 CD2 LEU A 91 -4.292 6.624 -1.448 1.00 0.00 C ATOM 0 H LEU A 91 -1.037 8.959 -2.960 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.220 6.346 -1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.414 7.015 -4.270 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -2.733 5.617 -3.262 1.00 0.00 H new ATOM 0 HG LEU A 91 -3.468 8.385 -2.324 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -5.714 8.035 -3.276 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -4.467 8.126 -4.543 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.141 6.549 -4.069 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -5.165 7.137 -1.045 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -4.572 5.615 -1.751 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -3.518 6.571 -0.683 1.00 0.00 H new ATOM 462 N GLY A 92 0.350 5.193 -3.164 1.00 0.00 N ATOM 463 CA GLY A 92 1.451 4.638 -3.930 1.00 0.00 C ATOM 464 C GLY A 92 1.053 3.396 -4.701 1.00 0.00 C ATOM 465 O GLY A 92 0.823 2.339 -4.113 1.00 0.00 O ATOM 0 H GLY A 92 -0.069 4.552 -2.490 1.00 0.00 H new ATOM 0 HA2 GLY A 92 1.821 5.391 -4.626 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.273 4.396 -3.256 1.00 0.00 H new ATOM 469 N ILE A 93 0.968 3.523 -6.021 1.00 0.00 N ATOM 470 CA ILE A 93 0.594 2.401 -6.873 1.00 0.00 C ATOM 471 C ILE A 93 1.810 1.556 -7.235 1.00 0.00 C ATOM 472 O ILE A 93 2.736 2.032 -7.894 1.00 0.00 O ATOM 473 CB ILE A 93 -0.087 2.881 -8.169 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.412 3.576 -7.847 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.313 1.711 -9.114 1.00 0.00 C ATOM 476 CD1 ILE A 93 -1.916 4.463 -8.963 1.00 0.00 C ATOM 0 H ILE A 93 1.153 4.391 -6.523 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.111 1.794 -6.304 1.00 0.00 H new ATOM 0 HB ILE A 93 0.569 3.599 -8.662 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -2.165 2.820 -7.627 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.289 4.175 -6.945 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -0.795 2.067 -10.025 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.645 1.255 -9.365 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -0.951 0.971 -8.631 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -2.858 4.923 -8.665 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -1.182 5.242 -9.169 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.072 3.865 -9.861 1.00 0.00 H new ATOM 488 N CYS A 94 1.801 0.300 -6.802 1.00 0.00 N ATOM 489 CA CYS A 94 2.904 -0.613 -7.081 1.00 0.00 C ATOM 490 C CYS A 94 2.832 -1.130 -8.514 1.00 0.00 C ATOM 491 O CYS A 94 1.797 -1.053 -9.177 1.00 0.00 O ATOM 492 CB CYS A 94 2.882 -1.787 -6.101 1.00 0.00 C ATOM 493 SG CYS A 94 3.868 -1.521 -4.609 1.00 0.00 S ATOM 0 H CYS A 94 1.042 -0.109 -6.257 1.00 0.00 H new ATOM 0 HA CYS A 94 3.838 -0.064 -6.958 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.850 -1.985 -5.811 1.00 0.00 H new ATOM 0 HB3 CYS A 94 3.247 -2.679 -6.611 1.00 0.00 H new ATOM 0 HG CYS A 94 3.785 -2.567 -3.842 1.00 0.00 H new ATOM 499 N PRO A 95 3.958 -1.667 -9.007 1.00 0.00 N ATOM 500 CA PRO A 95 4.049 -2.205 -10.367 1.00 0.00 C ATOM 501 C PRO A 95 3.246 -3.490 -10.537 1.00 0.00 C ATOM 502 O PRO A 95 3.262 -4.109 -11.601 1.00 0.00 O ATOM 503 CB PRO A 95 5.545 -2.483 -10.540 1.00 0.00 C ATOM 504 CG PRO A 95 6.054 -2.687 -9.155 1.00 0.00 C ATOM 505 CD PRO A 95 5.229 -1.790 -8.274 1.00 0.00 C ATOM 0 HA PRO A 95 3.641 -1.515 -11.106 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.715 -3.364 -11.158 1.00 0.00 H new ATOM 0 HB3 PRO A 95 6.049 -1.649 -11.028 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.955 -3.729 -8.852 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.112 -2.435 -9.087 1.00 0.00 H new ATOM 0 HD2 PRO A 95 5.082 -2.223 -7.285 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.705 -0.820 -8.130 1.00 0.00 H new ATOM 513 N CYS A 96 2.543 -3.887 -9.481 1.00 0.00 N ATOM 514 CA CYS A 96 1.733 -5.098 -9.512 1.00 0.00 C ATOM 515 C CYS A 96 0.249 -4.758 -9.618 1.00 0.00 C ATOM 516 O CYS A 96 -0.603 -5.474 -9.091 1.00 0.00 O ATOM 517 CB CYS A 96 1.986 -5.939 -8.260 1.00 0.00 C ATOM 518 SG CYS A 96 1.604 -5.082 -6.698 1.00 0.00 S ATOM 0 H CYS A 96 2.518 -3.387 -8.593 1.00 0.00 H new ATOM 0 HA CYS A 96 2.020 -5.674 -10.392 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.387 -6.848 -8.319 1.00 0.00 H new ATOM 0 HB3 CYS A 96 3.032 -6.246 -8.247 1.00 0.00 H new ATOM 0 HG CYS A 96 1.147 -5.939 -5.833 1.00 0.00 H new ATOM 523 N LYS A 97 -0.053 -3.659 -10.301 1.00 0.00 N ATOM 524 CA LYS A 97 -1.433 -3.223 -10.479 1.00 0.00 C ATOM 525 C LYS A 97 -2.172 -3.199 -9.144 1.00 0.00 C ATOM 526 O LYS A 97 -3.300 -3.682 -9.039 1.00 0.00 O ATOM 527 CB LYS A 97 -2.160 -4.146 -11.460 1.00 0.00 C ATOM 528 CG LYS A 97 -1.908 -3.802 -12.918 1.00 0.00 C ATOM 529 CD LYS A 97 -0.553 -4.307 -13.384 1.00 0.00 C ATOM 530 CE LYS A 97 -0.663 -5.678 -14.035 1.00 0.00 C ATOM 531 NZ LYS A 97 -0.454 -6.777 -13.052 1.00 0.00 N ATOM 0 H LYS A 97 0.640 -3.053 -10.741 1.00 0.00 H new ATOM 0 HA LYS A 97 -1.418 -2.212 -10.885 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -1.847 -5.174 -11.279 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.231 -4.099 -11.264 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -2.692 -4.238 -13.537 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -1.960 -2.722 -13.052 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -0.124 -3.599 -14.094 1.00 0.00 H new ATOM 0 HD3 LYS A 97 0.129 -4.360 -12.535 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -1.646 -5.784 -14.495 1.00 0.00 H new ATOM 0 HE3 LYS A 97 0.073 -5.761 -14.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 0.362 -7.353 -13.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -0.274 -6.372 -12.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -1.304 -7.375 -13.014 1.00 0.00 H new ATOM 545 N HIS A 98 -1.529 -2.634 -8.127 1.00 0.00 N ATOM 546 CA HIS A 98 -2.127 -2.546 -6.799 1.00 0.00 C ATOM 547 C HIS A 98 -1.736 -1.240 -6.114 1.00 0.00 C ATOM 548 O HIS A 98 -0.604 -0.775 -6.241 1.00 0.00 O ATOM 549 CB HIS A 98 -1.693 -3.735 -5.942 1.00 0.00 C ATOM 550 CG HIS A 98 -2.469 -4.986 -6.217 1.00 0.00 C ATOM 551 ND1 HIS A 98 -1.873 -6.215 -6.407 1.00 0.00 N ATOM 552 CD2 HIS A 98 -3.802 -5.194 -6.333 1.00 0.00 C ATOM 553 CE1 HIS A 98 -2.806 -7.124 -6.629 1.00 0.00 C ATOM 554 NE2 HIS A 98 -3.985 -6.531 -6.589 1.00 0.00 N ATOM 0 H HIS A 98 -0.595 -2.231 -8.197 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.211 -2.566 -6.912 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.634 -3.929 -6.114 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.803 -3.473 -4.890 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -4.577 -4.448 -6.241 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -2.633 -8.174 -6.812 1.00 0.00 H new ATOM 0 HE2 HIS A 98 -4.885 -6.991 -6.726 1.00 0.00 H new ATOM 562 N ALA A 99 -2.682 -0.653 -5.387 1.00 0.00 N ATOM 563 CA ALA A 99 -2.436 0.598 -4.680 1.00 0.00 C ATOM 564 C ALA A 99 -2.505 0.398 -3.170 1.00 0.00 C ATOM 565 O ALA A 99 -3.324 -0.375 -2.673 1.00 0.00 O ATOM 566 CB ALA A 99 -3.435 1.658 -5.121 1.00 0.00 C ATOM 0 H ALA A 99 -3.625 -1.024 -5.273 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.430 0.936 -4.929 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -3.240 2.587 -4.585 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -3.335 1.829 -6.193 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.447 1.318 -4.901 1.00 0.00 H new ATOM 572 N PHE A 100 -1.640 1.099 -2.445 1.00 0.00 N ATOM 573 CA PHE A 100 -1.601 0.997 -0.991 1.00 0.00 C ATOM 574 C PHE A 100 -1.211 2.332 -0.362 1.00 0.00 C ATOM 575 O PHE A 100 -0.557 3.161 -0.995 1.00 0.00 O ATOM 576 CB PHE A 100 -0.615 -0.090 -0.560 1.00 0.00 C ATOM 577 CG PHE A 100 -0.987 -1.463 -1.045 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.902 -2.234 -0.346 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.422 -1.981 -2.199 1.00 0.00 C ATOM 580 CE1 PHE A 100 -2.246 -3.497 -0.789 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.763 -3.243 -2.647 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.676 -4.003 -1.941 1.00 0.00 C ATOM 0 H PHE A 100 -0.956 1.744 -2.841 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.599 0.730 -0.644 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.378 0.162 -0.933 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.553 -0.102 0.528 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.351 -1.843 0.555 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.293 -1.392 -2.755 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -2.960 -4.088 -0.235 1.00 0.00 H new ATOM 0 HE2 PHE A 100 -0.316 -3.635 -3.549 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.943 -4.990 -2.289 1.00 0.00 H new ATOM 592 N HIS A 101 -1.616 2.532 0.888 1.00 0.00 N ATOM 593 CA HIS A 101 -1.309 3.765 1.603 1.00 0.00 C ATOM 594 C HIS A 101 0.198 3.988 1.678 1.00 0.00 C ATOM 595 O HIS A 101 0.936 3.142 2.183 1.00 0.00 O ATOM 596 CB HIS A 101 -1.901 3.723 3.012 1.00 0.00 C ATOM 597 CG HIS A 101 -3.390 3.883 3.042 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.238 2.942 3.587 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.182 4.883 2.590 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.486 3.356 3.468 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.480 4.532 2.867 1.00 0.00 N ATOM 0 H HIS A 101 -2.158 1.856 1.427 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.755 4.595 1.055 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.636 2.775 3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.447 4.512 3.611 1.00 0.00 H new ATOM 0 HD1 HIS A 101 -3.947 2.063 4.015 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.854 5.789 2.102 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.363 2.823 3.805 1.00 0.00 H new ATOM 609 N ARG A 102 0.648 5.132 1.172 1.00 0.00 N ATOM 610 CA ARG A 102 2.067 5.465 1.180 1.00 0.00 C ATOM 611 C ARG A 102 2.733 4.979 2.465 1.00 0.00 C ATOM 612 O ARG A 102 3.913 4.627 2.471 1.00 0.00 O ATOM 613 CB ARG A 102 2.259 6.976 1.034 1.00 0.00 C ATOM 614 CG ARG A 102 2.194 7.462 -0.404 1.00 0.00 C ATOM 615 CD ARG A 102 3.427 7.043 -1.190 1.00 0.00 C ATOM 616 NE ARG A 102 3.762 8.005 -2.237 1.00 0.00 N ATOM 617 CZ ARG A 102 4.528 9.071 -2.037 1.00 0.00 C ATOM 618 NH1 ARG A 102 5.037 9.311 -0.837 1.00 0.00 N ATOM 619 NH2 ARG A 102 4.788 9.900 -3.040 1.00 0.00 N ATOM 0 H ARG A 102 0.050 5.843 0.752 1.00 0.00 H new ATOM 0 HA ARG A 102 2.537 4.962 0.335 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.494 7.489 1.617 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.223 7.254 1.459 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.301 7.062 -0.885 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.104 8.548 -0.418 1.00 0.00 H new ATOM 0 HD2 ARG A 102 4.272 6.939 -0.510 1.00 0.00 H new ATOM 0 HD3 ARG A 102 3.256 6.064 -1.638 1.00 0.00 H new ATOM 0 HE ARG A 102 3.387 7.849 -3.173 1.00 0.00 H new ATOM 0 HH11 ARG A 102 4.841 8.676 -0.063 1.00 0.00 H new ATOM 0 HH12 ARG A 102 5.625 10.131 -0.687 1.00 0.00 H new ATOM 0 HH21 ARG A 102 4.399 9.719 -3.965 1.00 0.00 H new ATOM 0 HH22 ARG A 102 5.376 10.719 -2.886 1.00 0.00 H new ATOM 633 N LYS A 103 1.968 4.962 3.551 1.00 0.00 N ATOM 634 CA LYS A 103 2.481 4.518 4.842 1.00 0.00 C ATOM 635 C LYS A 103 2.401 3.000 4.967 1.00 0.00 C ATOM 636 O LYS A 103 3.417 2.326 5.135 1.00 0.00 O ATOM 637 CB LYS A 103 1.697 5.177 5.979 1.00 0.00 C ATOM 638 CG LYS A 103 2.179 4.775 7.362 1.00 0.00 C ATOM 639 CD LYS A 103 1.500 5.592 8.449 1.00 0.00 C ATOM 640 CE LYS A 103 2.372 5.702 9.690 1.00 0.00 C ATOM 641 NZ LYS A 103 1.633 6.301 10.836 1.00 0.00 N ATOM 0 H LYS A 103 0.990 5.251 3.563 1.00 0.00 H new ATOM 0 HA LYS A 103 3.527 4.815 4.911 1.00 0.00 H new ATOM 0 HB2 LYS A 103 1.769 6.260 5.879 1.00 0.00 H new ATOM 0 HB3 LYS A 103 0.643 4.917 5.881 1.00 0.00 H new ATOM 0 HG2 LYS A 103 1.980 3.716 7.524 1.00 0.00 H new ATOM 0 HG3 LYS A 103 3.259 4.910 7.425 1.00 0.00 H new ATOM 0 HD2 LYS A 103 1.277 6.589 8.070 1.00 0.00 H new ATOM 0 HD3 LYS A 103 0.548 5.130 8.712 1.00 0.00 H new ATOM 0 HE2 LYS A 103 2.734 4.712 9.969 1.00 0.00 H new ATOM 0 HE3 LYS A 103 3.248 6.310 9.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 2.262 6.359 11.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 1.310 7.256 10.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 0.811 5.707 11.067 1.00 0.00 H new ATOM 655 N CYS A 104 1.186 2.468 4.883 1.00 0.00 N ATOM 656 CA CYS A 104 0.972 1.030 4.986 1.00 0.00 C ATOM 657 C CYS A 104 2.015 0.265 4.176 1.00 0.00 C ATOM 658 O CYS A 104 2.615 -0.694 4.664 1.00 0.00 O ATOM 659 CB CYS A 104 -0.433 0.666 4.501 1.00 0.00 C ATOM 660 SG CYS A 104 -1.772 1.272 5.577 1.00 0.00 S ATOM 0 H CYS A 104 0.334 3.012 4.744 1.00 0.00 H new ATOM 0 HA CYS A 104 1.072 0.748 6.034 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.576 1.070 3.499 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.508 -0.418 4.421 1.00 0.00 H new ATOM 0 HG CYS A 104 -2.910 0.803 5.160 1.00 0.00 H new ATOM 665 N LEU A 105 2.227 0.697 2.938 1.00 0.00 N ATOM 666 CA LEU A 105 3.198 0.054 2.060 1.00 0.00 C ATOM 667 C LEU A 105 4.597 0.102 2.667 1.00 0.00 C ATOM 668 O LEU A 105 5.253 -0.929 2.821 1.00 0.00 O ATOM 669 CB LEU A 105 3.202 0.731 0.688 1.00 0.00 C ATOM 670 CG LEU A 105 3.777 -0.092 -0.465 1.00 0.00 C ATOM 671 CD1 LEU A 105 2.939 -1.339 -0.701 1.00 0.00 C ATOM 672 CD2 LEU A 105 3.855 0.748 -1.732 1.00 0.00 C ATOM 0 H LEU A 105 1.740 1.489 2.520 1.00 0.00 H new ATOM 0 HA LEU A 105 2.908 -0.990 1.942 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.177 1.004 0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 105 3.770 1.658 0.764 1.00 0.00 H new ATOM 0 HG LEU A 105 4.786 -0.403 -0.196 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.364 -1.912 -1.525 1.00 0.00 H new ATOM 0 HD12 LEU A 105 2.934 -1.950 0.201 1.00 0.00 H new ATOM 0 HD13 LEU A 105 1.918 -1.050 -0.949 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.267 0.147 -2.543 1.00 0.00 H new ATOM 0 HD22 LEU A 105 2.856 1.089 -2.004 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.498 1.611 -1.558 1.00 0.00 H new ATOM 684 N ILE A 106 5.046 1.304 3.010 1.00 0.00 N ATOM 685 CA ILE A 106 6.365 1.486 3.604 1.00 0.00 C ATOM 686 C ILE A 106 6.554 0.576 4.813 1.00 0.00 C ATOM 687 O ILE A 106 7.555 -0.132 4.922 1.00 0.00 O ATOM 688 CB ILE A 106 6.593 2.947 4.034 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.606 3.865 2.810 1.00 0.00 C ATOM 690 CG2 ILE A 106 7.894 3.073 4.812 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.335 5.316 3.141 1.00 0.00 C ATOM 0 H ILE A 106 4.516 2.167 2.887 1.00 0.00 H new ATOM 0 HA ILE A 106 7.095 1.224 2.838 1.00 0.00 H new ATOM 0 HB ILE A 106 5.773 3.252 4.684 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.576 3.788 2.318 1.00 0.00 H new ATOM 0 HG13 ILE A 106 5.858 3.517 2.097 1.00 0.00 H new ATOM 0 HG21 ILE A 106 8.041 4.111 5.109 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.849 2.444 5.701 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.726 2.754 4.184 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.359 5.909 2.226 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.353 5.406 3.606 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.097 5.680 3.830 1.00 0.00 H new ATOM 703 N LYS A 107 5.583 0.599 5.720 1.00 0.00 N ATOM 704 CA LYS A 107 5.639 -0.226 6.922 1.00 0.00 C ATOM 705 C LYS A 107 5.674 -1.708 6.563 1.00 0.00 C ATOM 706 O LYS A 107 6.611 -2.421 6.924 1.00 0.00 O ATOM 707 CB LYS A 107 4.434 0.064 7.820 1.00 0.00 C ATOM 708 CG LYS A 107 4.719 -0.127 9.300 1.00 0.00 C ATOM 709 CD LYS A 107 3.953 0.873 10.149 1.00 0.00 C ATOM 710 CE LYS A 107 4.807 2.083 10.493 1.00 0.00 C ATOM 711 NZ LYS A 107 4.880 3.050 9.362 1.00 0.00 N ATOM 0 H LYS A 107 4.748 1.180 5.646 1.00 0.00 H new ATOM 0 HA LYS A 107 6.554 0.021 7.461 1.00 0.00 H new ATOM 0 HB2 LYS A 107 4.104 1.089 7.651 1.00 0.00 H new ATOM 0 HB3 LYS A 107 3.610 -0.588 7.530 1.00 0.00 H new ATOM 0 HG2 LYS A 107 4.447 -1.140 9.596 1.00 0.00 H new ATOM 0 HG3 LYS A 107 5.788 -0.017 9.483 1.00 0.00 H new ATOM 0 HD2 LYS A 107 3.060 1.197 9.614 1.00 0.00 H new ATOM 0 HD3 LYS A 107 3.617 0.391 11.067 1.00 0.00 H new ATOM 0 HE2 LYS A 107 4.395 2.581 11.371 1.00 0.00 H new ATOM 0 HE3 LYS A 107 5.813 1.755 10.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 5.278 3.950 9.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 5.488 2.662 8.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 3.925 3.214 8.983 1.00 0.00 H new ATOM 725 N TRP A 108 4.650 -2.164 5.852 1.00 0.00 N ATOM 726 CA TRP A 108 4.566 -3.562 5.443 1.00 0.00 C ATOM 727 C TRP A 108 5.882 -4.031 4.833 1.00 0.00 C ATOM 728 O TRP A 108 6.462 -5.025 5.272 1.00 0.00 O ATOM 729 CB TRP A 108 3.427 -3.754 4.441 1.00 0.00 C ATOM 730 CG TRP A 108 3.380 -5.131 3.852 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.900 -5.529 2.653 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.777 -6.292 4.434 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.658 -6.867 2.456 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.971 -7.358 3.534 1.00 0.00 C ATOM 735 CE3 TRP A 108 2.095 -6.535 5.629 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.506 -8.645 3.793 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.634 -7.813 5.885 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.841 -8.854 4.971 1.00 0.00 C ATOM 0 H TRP A 108 3.866 -1.587 5.546 1.00 0.00 H new ATOM 0 HA TRP A 108 4.365 -4.163 6.330 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.478 -3.546 4.936 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.534 -3.026 3.637 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.424 -4.886 1.961 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.944 -7.407 1.639 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.931 -5.739 6.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.664 -9.449 3.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 1.105 -8.012 6.805 1.00 0.00 H new ATOM 0 HH2 TRP A 108 1.468 -9.841 5.200 1.00 0.00 H new ATOM 749 N LEU A 109 6.349 -3.311 3.819 1.00 0.00 N ATOM 750 CA LEU A 109 7.598 -3.653 3.148 1.00 0.00 C ATOM 751 C LEU A 109 8.605 -4.235 4.136 1.00 0.00 C ATOM 752 O LEU A 109 9.184 -5.293 3.895 1.00 0.00 O ATOM 753 CB LEU A 109 8.190 -2.418 2.467 1.00 0.00 C ATOM 754 CG LEU A 109 7.544 -2.008 1.143 1.00 0.00 C ATOM 755 CD1 LEU A 109 7.963 -0.598 0.759 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.912 -2.994 0.043 1.00 0.00 C ATOM 0 H LEU A 109 5.881 -2.486 3.443 1.00 0.00 H new ATOM 0 HA LEU A 109 7.380 -4.407 2.392 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.120 -1.578 3.158 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.250 -2.598 2.291 1.00 0.00 H new ATOM 0 HG LEU A 109 6.461 -2.021 1.269 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.494 -0.324 -0.186 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.649 0.099 1.536 1.00 0.00 H new ATOM 0 HD13 LEU A 109 9.047 -0.557 0.651 1.00 0.00 H new ATOM 0 HD21 LEU A 109 7.444 -2.687 -0.892 1.00 0.00 H new ATOM 0 HD22 LEU A 109 8.995 -3.012 -0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.561 -3.990 0.315 1.00 0.00 H new ATOM 768 N GLU A 110 8.806 -3.536 5.249 1.00 0.00 N ATOM 769 CA GLU A 110 9.741 -3.985 6.273 1.00 0.00 C ATOM 770 C GLU A 110 9.538 -5.465 6.585 1.00 0.00 C ATOM 771 O GLU A 110 10.417 -6.290 6.334 1.00 0.00 O ATOM 772 CB GLU A 110 9.572 -3.156 7.548 1.00 0.00 C ATOM 773 CG GLU A 110 10.130 -1.747 7.436 1.00 0.00 C ATOM 774 CD GLU A 110 11.577 -1.726 6.983 1.00 0.00 C ATOM 775 OE1 GLU A 110 11.817 -1.797 5.760 1.00 0.00 O ATOM 776 OE2 GLU A 110 12.469 -1.638 7.853 1.00 0.00 O ATOM 0 H GLU A 110 8.334 -2.658 5.464 1.00 0.00 H new ATOM 0 HA GLU A 110 10.752 -3.848 5.890 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.512 -3.099 7.797 1.00 0.00 H new ATOM 0 HB3 GLU A 110 10.066 -3.669 8.373 1.00 0.00 H new ATOM 0 HG2 GLU A 110 9.525 -1.176 6.732 1.00 0.00 H new ATOM 0 HG3 GLU A 110 10.049 -1.250 8.403 1.00 0.00 H new ATOM 783 N VAL A 111 8.374 -5.793 7.135 1.00 0.00 N ATOM 784 CA VAL A 111 8.054 -7.173 7.481 1.00 0.00 C ATOM 785 C VAL A 111 8.074 -8.068 6.247 1.00 0.00 C ATOM 786 O VAL A 111 8.669 -9.146 6.259 1.00 0.00 O ATOM 787 CB VAL A 111 6.672 -7.277 8.154 1.00 0.00 C ATOM 788 CG1 VAL A 111 6.349 -8.725 8.489 1.00 0.00 C ATOM 789 CG2 VAL A 111 6.622 -6.409 9.402 1.00 0.00 C ATOM 0 H VAL A 111 7.637 -5.122 7.351 1.00 0.00 H new ATOM 0 HA VAL A 111 8.818 -7.508 8.182 1.00 0.00 H new ATOM 0 HB VAL A 111 5.918 -6.914 7.455 1.00 0.00 H new ATOM 0 HG11 VAL A 111 5.369 -8.779 8.964 1.00 0.00 H new ATOM 0 HG12 VAL A 111 6.342 -9.317 7.574 1.00 0.00 H new ATOM 0 HG13 VAL A 111 7.104 -9.118 9.170 1.00 0.00 H new ATOM 0 HG21 VAL A 111 5.639 -6.494 9.865 1.00 0.00 H new ATOM 0 HG22 VAL A 111 7.385 -6.740 10.106 1.00 0.00 H new ATOM 0 HG23 VAL A 111 6.806 -5.370 9.130 1.00 0.00 H new ATOM 799 N ARG A 112 7.420 -7.614 5.182 1.00 0.00 N ATOM 800 CA ARG A 112 7.362 -8.374 3.940 1.00 0.00 C ATOM 801 C ARG A 112 7.628 -7.472 2.738 1.00 0.00 C ATOM 802 O ARG A 112 6.880 -6.529 2.478 1.00 0.00 O ATOM 803 CB ARG A 112 5.997 -9.049 3.793 1.00 0.00 C ATOM 804 CG ARG A 112 5.910 -10.402 4.479 1.00 0.00 C ATOM 805 CD ARG A 112 6.306 -11.530 3.540 1.00 0.00 C ATOM 806 NE ARG A 112 6.903 -12.655 4.256 1.00 0.00 N ATOM 807 CZ ARG A 112 7.060 -13.863 3.727 1.00 0.00 C ATOM 808 NH1 ARG A 112 6.668 -14.102 2.483 1.00 0.00 N ATOM 809 NH2 ARG A 112 7.612 -14.835 4.442 1.00 0.00 N ATOM 0 H ARG A 112 6.923 -6.724 5.155 1.00 0.00 H new ATOM 0 HA ARG A 112 8.136 -9.140 3.976 1.00 0.00 H new ATOM 0 HB2 ARG A 112 5.230 -8.393 4.204 1.00 0.00 H new ATOM 0 HB3 ARG A 112 5.775 -9.173 2.733 1.00 0.00 H new ATOM 0 HG2 ARG A 112 6.561 -10.410 5.354 1.00 0.00 H new ATOM 0 HG3 ARG A 112 4.893 -10.565 4.837 1.00 0.00 H new ATOM 0 HD2 ARG A 112 5.427 -11.873 2.995 1.00 0.00 H new ATOM 0 HD3 ARG A 112 7.013 -11.155 2.801 1.00 0.00 H new ATOM 0 HE ARG A 112 7.216 -12.504 5.215 1.00 0.00 H new ATOM 0 HH11 ARG A 112 6.245 -13.357 1.930 1.00 0.00 H new ATOM 0 HH12 ARG A 112 6.790 -15.031 2.079 1.00 0.00 H new ATOM 0 HH21 ARG A 112 7.916 -14.655 5.399 1.00 0.00 H new ATOM 0 HH22 ARG A 112 7.732 -15.762 4.035 1.00 0.00 H new ATOM 823 N LYS A 113 8.698 -7.768 2.008 1.00 0.00 N ATOM 824 CA LYS A 113 9.063 -6.985 0.833 1.00 0.00 C ATOM 825 C LYS A 113 8.244 -7.412 -0.381 1.00 0.00 C ATOM 826 O LYS A 113 8.752 -7.452 -1.502 1.00 0.00 O ATOM 827 CB LYS A 113 10.556 -7.141 0.535 1.00 0.00 C ATOM 828 CG LYS A 113 11.448 -6.316 1.447 1.00 0.00 C ATOM 829 CD LYS A 113 11.798 -7.072 2.717 1.00 0.00 C ATOM 830 CE LYS A 113 12.909 -8.083 2.476 1.00 0.00 C ATOM 831 NZ LYS A 113 12.388 -9.350 1.892 1.00 0.00 N ATOM 0 H LYS A 113 9.328 -8.545 2.209 1.00 0.00 H new ATOM 0 HA LYS A 113 8.848 -5.937 1.044 1.00 0.00 H new ATOM 0 HB2 LYS A 113 10.829 -8.192 0.628 1.00 0.00 H new ATOM 0 HB3 LYS A 113 10.743 -6.854 -0.500 1.00 0.00 H new ATOM 0 HG2 LYS A 113 12.363 -6.048 0.918 1.00 0.00 H new ATOM 0 HG3 LYS A 113 10.944 -5.384 1.704 1.00 0.00 H new ATOM 0 HD2 LYS A 113 12.108 -6.366 3.488 1.00 0.00 H new ATOM 0 HD3 LYS A 113 10.913 -7.585 3.092 1.00 0.00 H new ATOM 0 HE2 LYS A 113 13.653 -7.653 1.805 1.00 0.00 H new ATOM 0 HE3 LYS A 113 13.415 -8.298 3.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 12.901 -10.157 2.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 11.374 -9.440 2.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 12.525 -9.339 0.861 1.00 0.00 H new ATOM 845 N VAL A 114 6.974 -7.730 -0.151 1.00 0.00 N ATOM 846 CA VAL A 114 6.084 -8.151 -1.226 1.00 0.00 C ATOM 847 C VAL A 114 4.692 -7.555 -1.053 1.00 0.00 C ATOM 848 O VAL A 114 4.383 -6.962 -0.019 1.00 0.00 O ATOM 849 CB VAL A 114 5.970 -9.686 -1.291 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.328 -10.312 -1.567 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.375 -10.230 -0.001 1.00 0.00 C ATOM 0 H VAL A 114 6.538 -7.704 0.771 1.00 0.00 H new ATOM 0 HA VAL A 114 6.518 -7.787 -2.157 1.00 0.00 H new ATOM 0 HB VAL A 114 5.303 -9.949 -2.112 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.227 -11.396 -1.609 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.711 -9.946 -2.520 1.00 0.00 H new ATOM 0 HG13 VAL A 114 8.021 -10.043 -0.770 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.301 -11.316 -0.064 1.00 0.00 H new ATOM 0 HG22 VAL A 114 6.015 -9.958 0.838 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.382 -9.807 0.148 1.00 0.00 H new ATOM 861 N CYS A 115 3.854 -7.717 -2.071 1.00 0.00 N ATOM 862 CA CYS A 115 2.493 -7.196 -2.033 1.00 0.00 C ATOM 863 C CYS A 115 1.587 -8.102 -1.205 1.00 0.00 C ATOM 864 O CYS A 115 1.513 -9.312 -1.420 1.00 0.00 O ATOM 865 CB CYS A 115 1.937 -7.058 -3.452 1.00 0.00 C ATOM 866 SG CYS A 115 0.278 -6.311 -3.531 1.00 0.00 S ATOM 0 H CYS A 115 4.094 -8.206 -2.934 1.00 0.00 H new ATOM 0 HA CYS A 115 2.520 -6.212 -1.564 1.00 0.00 H new ATOM 0 HB2 CYS A 115 2.625 -6.453 -4.043 1.00 0.00 H new ATOM 0 HB3 CYS A 115 1.902 -8.044 -3.915 1.00 0.00 H new ATOM 0 HG CYS A 115 0.286 -5.169 -2.909 1.00 0.00 H new ATOM 871 N PRO A 116 0.879 -7.504 -0.235 1.00 0.00 N ATOM 872 CA PRO A 116 -0.037 -8.238 0.644 1.00 0.00 C ATOM 873 C PRO A 116 -1.277 -8.731 -0.093 1.00 0.00 C ATOM 874 O PRO A 116 -2.215 -9.241 0.522 1.00 0.00 O ATOM 875 CB PRO A 116 -0.420 -7.200 1.702 1.00 0.00 C ATOM 876 CG PRO A 116 -0.234 -5.885 1.028 1.00 0.00 C ATOM 877 CD PRO A 116 0.917 -6.065 0.077 1.00 0.00 C ATOM 0 HA PRO A 116 0.424 -9.136 1.055 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.450 -7.333 2.032 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.212 -7.284 2.586 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -1.138 -5.589 0.495 1.00 0.00 H new ATOM 0 HG3 PRO A 116 -0.021 -5.101 1.755 1.00 0.00 H new ATOM 0 HD2 PRO A 116 0.797 -5.456 -0.819 1.00 0.00 H new ATOM 0 HD3 PRO A 116 1.864 -5.777 0.533 1.00 0.00 H new ATOM 885 N LEU A 117 -1.277 -8.576 -1.412 1.00 0.00 N ATOM 886 CA LEU A 117 -2.403 -9.007 -2.233 1.00 0.00 C ATOM 887 C LEU A 117 -1.980 -10.103 -3.205 1.00 0.00 C ATOM 888 O LEU A 117 -2.403 -11.253 -3.083 1.00 0.00 O ATOM 889 CB LEU A 117 -2.980 -7.819 -3.005 1.00 0.00 C ATOM 890 CG LEU A 117 -4.087 -7.035 -2.301 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.479 -5.813 -3.118 1.00 0.00 C ATOM 892 CD2 LEU A 117 -5.297 -7.924 -2.055 1.00 0.00 C ATOM 0 H LEU A 117 -0.510 -8.155 -1.936 1.00 0.00 H new ATOM 0 HA LEU A 117 -3.170 -9.410 -1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -2.166 -7.132 -3.236 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.369 -8.184 -3.956 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.708 -6.696 -1.337 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -5.268 -5.267 -2.601 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.611 -5.165 -3.242 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.838 -6.130 -4.097 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -6.075 -7.349 -1.553 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.677 -8.294 -3.008 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -5.007 -8.767 -1.428 1.00 0.00 H new ATOM 904 N CYS A 118 -1.141 -9.740 -4.170 1.00 0.00 N ATOM 905 CA CYS A 118 -0.659 -10.692 -5.163 1.00 0.00 C ATOM 906 C CYS A 118 0.552 -11.458 -4.639 1.00 0.00 C ATOM 907 O CYS A 118 0.827 -12.577 -5.072 1.00 0.00 O ATOM 908 CB CYS A 118 -0.295 -9.968 -6.461 1.00 0.00 C ATOM 909 SG CYS A 118 0.932 -8.638 -6.251 1.00 0.00 S ATOM 0 H CYS A 118 -0.781 -8.793 -4.285 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.459 -11.404 -5.364 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.092 -10.696 -7.174 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -1.201 -9.546 -6.896 1.00 0.00 H new ATOM 0 HG CYS A 118 0.492 -7.774 -5.385 1.00 0.00 H new ATOM 914 N ASN A 119 1.272 -10.848 -3.703 1.00 0.00 N ATOM 915 CA ASN A 119 2.454 -11.471 -3.120 1.00 0.00 C ATOM 916 C ASN A 119 3.628 -11.430 -4.093 1.00 0.00 C ATOM 917 O ASN A 119 4.402 -12.382 -4.189 1.00 0.00 O ATOM 918 CB ASN A 119 2.152 -12.919 -2.729 1.00 0.00 C ATOM 919 CG ASN A 119 2.970 -13.380 -1.538 1.00 0.00 C ATOM 920 OD1 ASN A 119 2.420 -13.782 -0.512 1.00 0.00 O ATOM 921 ND2 ASN A 119 4.290 -13.322 -1.669 1.00 0.00 N ATOM 0 H ASN A 119 1.057 -9.922 -3.332 1.00 0.00 H new ATOM 0 HA ASN A 119 2.726 -10.909 -2.227 1.00 0.00 H new ATOM 0 HB2 ASN A 119 1.091 -13.016 -2.497 1.00 0.00 H new ATOM 0 HB3 ASN A 119 2.353 -13.571 -3.579 1.00 0.00 H new ATOM 0 HD21 ASN A 119 4.892 -13.618 -0.901 1.00 0.00 H new ATOM 0 HD22 ASN A 119 4.702 -12.982 -2.538 1.00 0.00 H new ATOM 928 N MET A 120 3.754 -10.320 -4.813 1.00 0.00 N ATOM 929 CA MET A 120 4.834 -10.154 -5.778 1.00 0.00 C ATOM 930 C MET A 120 6.002 -9.392 -5.161 1.00 0.00 C ATOM 931 O MET A 120 5.823 -8.396 -4.460 1.00 0.00 O ATOM 932 CB MET A 120 4.329 -9.417 -7.020 1.00 0.00 C ATOM 933 CG MET A 120 5.033 -9.833 -8.302 1.00 0.00 C ATOM 934 SD MET A 120 6.523 -8.869 -8.619 1.00 0.00 S ATOM 935 CE MET A 120 6.217 -8.314 -10.295 1.00 0.00 C ATOM 0 H MET A 120 3.122 -9.522 -4.746 1.00 0.00 H new ATOM 0 HA MET A 120 5.182 -11.145 -6.069 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.259 -9.595 -7.128 1.00 0.00 H new ATOM 0 HB3 MET A 120 4.460 -8.345 -6.875 1.00 0.00 H new ATOM 0 HG2 MET A 120 5.294 -10.890 -8.242 1.00 0.00 H new ATOM 0 HG3 MET A 120 4.347 -9.721 -9.142 1.00 0.00 H new ATOM 0 HE1 MET A 120 7.053 -7.703 -10.634 1.00 0.00 H new ATOM 0 HE2 MET A 120 6.109 -9.178 -10.951 1.00 0.00 H new ATOM 0 HE3 MET A 120 5.302 -7.723 -10.321 1.00 0.00 H new ATOM 945 N PRO A 121 7.228 -9.869 -5.425 1.00 0.00 N ATOM 946 CA PRO A 121 8.449 -9.247 -4.905 1.00 0.00 C ATOM 947 C PRO A 121 8.730 -7.894 -5.549 1.00 0.00 C ATOM 948 O PRO A 121 9.110 -7.818 -6.717 1.00 0.00 O ATOM 949 CB PRO A 121 9.543 -10.252 -5.272 1.00 0.00 C ATOM 950 CG PRO A 121 9.004 -10.984 -6.453 1.00 0.00 C ATOM 951 CD PRO A 121 7.515 -11.053 -6.253 1.00 0.00 C ATOM 0 HA PRO A 121 8.379 -9.043 -3.836 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.479 -9.748 -5.512 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.750 -10.932 -4.445 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.250 -10.465 -7.379 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.435 -11.983 -6.523 1.00 0.00 H new ATOM 0 HD2 PRO A 121 6.980 -11.019 -7.202 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.219 -11.975 -5.753 1.00 0.00 H new