USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=10 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 157:sc= -0.583 USER MOD Set 1.2: A 98 HIS : no HE2:sc= -1.56 X(o=-3.3,f=-2.9) USER MOD Set 1.3: A 115 CYS SG : rot 47:sc= -0.341 USER MOD Set 1.4: A 118 CYS SG : rot -53:sc= -0.811 USER MOD Set 2.1: A 78 CYS SG : rot 110:sc= 0.221 USER MOD Set 2.2: A 81 CYS SG : rot -59:sc= -0.732 USER MOD Set 2.3: A 101 HIS : no HE2:sc= -4.96 K(o=-6.9,f=-8.3!) USER MOD Set 2.4: A 104 CYS SG : rot -171:sc= -1.39 USER MOD Single : A 86 LYS NZ :NH3+ 167:sc= 0.706 (180deg=0.442) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 107 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 ASN : amide:sc= -0.19 K(o=-0.19,f=-2!) USER MOD Single : A 120 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -10.398 -1.310 -1.235 1.00 0.00 N ATOM 226 CA LEU A 77 -9.873 -0.765 0.012 1.00 0.00 C ATOM 227 C LEU A 77 -8.499 -1.348 0.326 1.00 0.00 C ATOM 228 O LEU A 77 -8.108 -2.376 -0.229 1.00 0.00 O ATOM 229 CB LEU A 77 -10.838 -1.053 1.163 1.00 0.00 C ATOM 230 CG LEU A 77 -12.307 -0.712 0.910 1.00 0.00 C ATOM 231 CD1 LEU A 77 -13.040 -1.910 0.326 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.976 -0.250 2.196 1.00 0.00 C ATOM 0 HA LEU A 77 -9.770 0.314 -0.106 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.769 -2.112 1.411 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.503 -0.498 2.039 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.352 0.103 0.188 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -14.084 -1.649 0.153 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.576 -2.196 -0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -12.986 -2.745 1.024 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -14.021 -0.012 1.997 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.920 -1.044 2.941 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -12.467 0.637 2.573 1.00 0.00 H new ATOM 244 N CYS A 78 -7.772 -0.687 1.220 1.00 0.00 N ATOM 245 CA CYS A 78 -6.442 -1.140 1.610 1.00 0.00 C ATOM 246 C CYS A 78 -6.482 -2.584 2.101 1.00 0.00 C ATOM 247 O CYS A 78 -7.547 -3.115 2.414 1.00 0.00 O ATOM 248 CB CYS A 78 -5.872 -0.234 2.703 1.00 0.00 C ATOM 249 SG CYS A 78 -4.113 -0.529 3.071 1.00 0.00 S ATOM 0 H CYS A 78 -8.081 0.165 1.688 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.797 -1.090 0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -6.000 0.806 2.401 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.452 -0.375 3.615 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.407 0.478 2.649 1.00 0.00 H new ATOM 254 N ALA A 79 -5.313 -3.214 2.166 1.00 0.00 N ATOM 255 CA ALA A 79 -5.213 -4.595 2.620 1.00 0.00 C ATOM 256 C ALA A 79 -4.559 -4.674 3.996 1.00 0.00 C ATOM 257 O ALA A 79 -4.961 -5.474 4.840 1.00 0.00 O ATOM 258 CB ALA A 79 -4.433 -5.427 1.614 1.00 0.00 C ATOM 0 H ALA A 79 -4.422 -2.789 1.910 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.222 -4.998 2.702 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.367 -6.456 1.967 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -4.943 -5.406 0.651 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.430 -5.016 1.502 1.00 0.00 H new ATOM 264 N VAL A 80 -3.548 -3.839 4.214 1.00 0.00 N ATOM 265 CA VAL A 80 -2.838 -3.814 5.487 1.00 0.00 C ATOM 266 C VAL A 80 -3.742 -3.321 6.611 1.00 0.00 C ATOM 267 O VAL A 80 -4.016 -4.047 7.567 1.00 0.00 O ATOM 268 CB VAL A 80 -1.589 -2.916 5.416 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.895 -2.858 6.768 1.00 0.00 C ATOM 270 CG2 VAL A 80 -0.636 -3.414 4.340 1.00 0.00 C ATOM 0 H VAL A 80 -3.202 -3.171 3.525 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.528 -4.838 5.696 1.00 0.00 H new ATOM 0 HB VAL A 80 -1.904 -1.906 5.152 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -0.015 -2.219 6.698 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.580 -2.452 7.512 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.592 -3.862 7.065 1.00 0.00 H new ATOM 0 HG21 VAL A 80 0.241 -2.768 4.303 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.327 -4.433 4.571 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.139 -3.398 3.373 1.00 0.00 H new ATOM 280 N CYS A 81 -4.204 -2.081 6.490 1.00 0.00 N ATOM 281 CA CYS A 81 -5.079 -1.489 7.495 1.00 0.00 C ATOM 282 C CYS A 81 -6.542 -1.798 7.194 1.00 0.00 C ATOM 283 O CYS A 81 -7.384 -1.808 8.093 1.00 0.00 O ATOM 284 CB CYS A 81 -4.868 0.026 7.555 1.00 0.00 C ATOM 285 SG CYS A 81 -5.529 0.926 6.116 1.00 0.00 S ATOM 0 H CYS A 81 -3.987 -1.466 5.706 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.827 -1.924 8.462 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.339 0.412 8.459 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.801 0.230 7.639 1.00 0.00 H new ATOM 0 HG CYS A 81 -4.955 0.493 5.033 1.00 0.00 H new ATOM 290 N LEU A 82 -6.838 -2.051 5.923 1.00 0.00 N ATOM 291 CA LEU A 82 -8.200 -2.361 5.502 1.00 0.00 C ATOM 292 C LEU A 82 -9.131 -1.180 5.756 1.00 0.00 C ATOM 293 O LEU A 82 -10.159 -1.320 6.418 1.00 0.00 O ATOM 294 CB LEU A 82 -8.713 -3.599 6.241 1.00 0.00 C ATOM 295 CG LEU A 82 -7.943 -4.896 5.993 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.259 -5.919 7.073 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.269 -5.455 4.616 1.00 0.00 C ATOM 0 H LEU A 82 -6.153 -2.047 5.167 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.186 -2.564 4.431 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.699 -3.391 7.311 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -9.754 -3.759 5.961 1.00 0.00 H new ATOM 0 HG LEU A 82 -6.876 -4.675 6.031 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -7.702 -6.836 6.880 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -7.975 -5.520 8.047 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.327 -6.136 7.068 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -7.712 -6.378 4.457 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.338 -5.660 4.550 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -7.991 -4.728 3.853 1.00 0.00 H new ATOM 309 N GLU A 83 -8.764 -0.019 5.224 1.00 0.00 N ATOM 310 CA GLU A 83 -9.568 1.186 5.393 1.00 0.00 C ATOM 311 C GLU A 83 -9.755 1.906 4.061 1.00 0.00 C ATOM 312 O GLU A 83 -8.800 2.097 3.307 1.00 0.00 O ATOM 313 CB GLU A 83 -8.912 2.126 6.406 1.00 0.00 C ATOM 314 CG GLU A 83 -9.237 1.787 7.851 1.00 0.00 C ATOM 315 CD GLU A 83 -9.119 2.985 8.773 1.00 0.00 C ATOM 316 OE1 GLU A 83 -8.327 3.898 8.459 1.00 0.00 O ATOM 317 OE2 GLU A 83 -9.819 3.010 9.807 1.00 0.00 O ATOM 0 H GLU A 83 -7.916 0.113 4.673 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.548 0.889 5.766 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.831 2.097 6.269 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.232 3.148 6.201 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.250 1.388 7.908 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -8.565 1.001 8.196 1.00 0.00 H new ATOM 324 N ASP A 84 -10.991 2.303 3.778 1.00 0.00 N ATOM 325 CA ASP A 84 -11.304 3.002 2.537 1.00 0.00 C ATOM 326 C ASP A 84 -10.173 3.948 2.146 1.00 0.00 C ATOM 327 O ASP A 84 -9.699 4.738 2.963 1.00 0.00 O ATOM 328 CB ASP A 84 -12.611 3.784 2.683 1.00 0.00 C ATOM 329 CG ASP A 84 -12.398 5.161 3.281 1.00 0.00 C ATOM 330 OD1 ASP A 84 -11.665 5.265 4.287 1.00 0.00 O ATOM 331 OD2 ASP A 84 -12.965 6.134 2.742 1.00 0.00 O ATOM 0 H ASP A 84 -11.792 2.153 4.391 1.00 0.00 H new ATOM 0 HA ASP A 84 -11.420 2.258 1.749 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -13.082 3.885 1.705 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -13.300 3.220 3.312 1.00 0.00 H new ATOM 336 N PHE A 85 -9.743 3.862 0.891 1.00 0.00 N ATOM 337 CA PHE A 85 -8.666 4.708 0.392 1.00 0.00 C ATOM 338 C PHE A 85 -9.179 6.108 0.068 1.00 0.00 C ATOM 339 O PHE A 85 -10.328 6.282 -0.340 1.00 0.00 O ATOM 340 CB PHE A 85 -8.034 4.084 -0.853 1.00 0.00 C ATOM 341 CG PHE A 85 -7.000 3.040 -0.542 1.00 0.00 C ATOM 342 CD1 PHE A 85 -5.849 3.372 0.156 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.178 1.727 -0.946 1.00 0.00 C ATOM 344 CE1 PHE A 85 -4.896 2.413 0.444 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.228 0.764 -0.660 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.085 1.108 0.035 1.00 0.00 C ATOM 0 H PHE A 85 -10.124 3.215 0.201 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.910 4.789 1.173 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -8.818 3.636 -1.463 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -7.575 4.871 -1.451 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.695 4.391 0.478 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -8.069 1.452 -1.491 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.004 2.685 0.989 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -6.380 -0.256 -0.980 1.00 0.00 H new ATOM 0 HZ PHE A 85 -4.341 0.358 0.258 1.00 0.00 H new ATOM 356 N LYS A 86 -8.320 7.104 0.254 1.00 0.00 N ATOM 357 CA LYS A 86 -8.685 8.490 -0.019 1.00 0.00 C ATOM 358 C LYS A 86 -7.556 9.216 -0.744 1.00 0.00 C ATOM 359 O LYS A 86 -6.374 8.997 -0.480 1.00 0.00 O ATOM 360 CB LYS A 86 -9.018 9.217 1.286 1.00 0.00 C ATOM 361 CG LYS A 86 -10.156 8.579 2.064 1.00 0.00 C ATOM 362 CD LYS A 86 -10.657 9.493 3.169 1.00 0.00 C ATOM 363 CE LYS A 86 -11.987 9.013 3.730 1.00 0.00 C ATOM 364 NZ LYS A 86 -11.801 8.072 4.869 1.00 0.00 N ATOM 0 H LYS A 86 -7.366 6.978 0.593 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.565 8.489 -0.662 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -8.128 9.243 1.915 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -9.278 10.251 1.060 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -10.976 8.345 1.385 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -9.820 7.636 2.495 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -9.918 9.537 3.969 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -10.768 10.506 2.782 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -12.573 9.871 4.060 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -12.557 8.521 2.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -12.707 7.940 5.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -11.465 7.155 4.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -11.101 8.463 5.531 1.00 0.00 H new ATOM 378 N PRO A 87 -7.927 10.104 -1.678 1.00 0.00 N ATOM 379 CA PRO A 87 -6.961 10.883 -2.459 1.00 0.00 C ATOM 380 C PRO A 87 -6.240 11.927 -1.613 1.00 0.00 C ATOM 381 O PRO A 87 -5.044 12.163 -1.788 1.00 0.00 O ATOM 382 CB PRO A 87 -7.828 11.562 -3.522 1.00 0.00 C ATOM 383 CG PRO A 87 -9.185 11.638 -2.911 1.00 0.00 C ATOM 384 CD PRO A 87 -9.319 10.417 -2.044 1.00 0.00 C ATOM 0 HA PRO A 87 -6.171 10.256 -2.872 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.448 12.554 -3.768 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -7.842 10.987 -4.448 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.297 12.549 -2.322 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -9.958 11.658 -3.679 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.931 10.614 -1.164 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -9.788 9.593 -2.581 1.00 0.00 H new ATOM 392 N ARG A 88 -6.974 12.548 -0.696 1.00 0.00 N ATOM 393 CA ARG A 88 -6.403 13.568 0.176 1.00 0.00 C ATOM 394 C ARG A 88 -5.077 13.098 0.767 1.00 0.00 C ATOM 395 O ARG A 88 -4.128 13.873 0.883 1.00 0.00 O ATOM 396 CB ARG A 88 -7.381 13.913 1.301 1.00 0.00 C ATOM 397 CG ARG A 88 -8.370 15.007 0.934 1.00 0.00 C ATOM 398 CD ARG A 88 -9.480 14.478 0.039 1.00 0.00 C ATOM 399 NE ARG A 88 -10.670 15.324 0.084 1.00 0.00 N ATOM 400 CZ ARG A 88 -10.724 16.544 -0.438 1.00 0.00 C ATOM 401 NH1 ARG A 88 -9.661 17.059 -1.041 1.00 0.00 N ATOM 402 NH2 ARG A 88 -11.842 17.253 -0.357 1.00 0.00 N ATOM 0 H ARG A 88 -7.964 12.363 -0.537 1.00 0.00 H new ATOM 0 HA ARG A 88 -6.218 14.460 -0.423 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -7.932 13.015 1.580 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -6.816 14.225 2.179 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -8.803 15.427 1.842 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -7.846 15.817 0.426 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -9.119 14.415 -0.987 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -9.743 13.466 0.347 1.00 0.00 H new ATOM 0 HE ARG A 88 -11.505 14.958 0.541 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -8.799 16.518 -1.105 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -9.706 17.996 -1.441 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -12.662 16.861 0.107 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -11.882 18.190 -0.758 1.00 0.00 H new ATOM 416 N ASP A 89 -5.020 11.824 1.140 1.00 0.00 N ATOM 417 CA ASP A 89 -3.811 11.251 1.719 1.00 0.00 C ATOM 418 C ASP A 89 -2.909 10.673 0.632 1.00 0.00 C ATOM 419 O ASP A 89 -3.388 10.076 -0.331 1.00 0.00 O ATOM 420 CB ASP A 89 -4.171 10.162 2.732 1.00 0.00 C ATOM 421 CG ASP A 89 -4.569 10.733 4.078 1.00 0.00 C ATOM 422 OD1 ASP A 89 -3.694 11.303 4.763 1.00 0.00 O ATOM 423 OD2 ASP A 89 -5.755 10.610 4.448 1.00 0.00 O ATOM 0 H ASP A 89 -5.797 11.169 1.052 1.00 0.00 H new ATOM 0 HA ASP A 89 -3.270 12.047 2.230 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.991 9.561 2.339 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -3.319 9.494 2.861 1.00 0.00 H new ATOM 428 N GLU A 90 -1.603 10.857 0.795 1.00 0.00 N ATOM 429 CA GLU A 90 -0.635 10.356 -0.175 1.00 0.00 C ATOM 430 C GLU A 90 -0.758 8.843 -0.333 1.00 0.00 C ATOM 431 O GLU A 90 -0.889 8.113 0.650 1.00 0.00 O ATOM 432 CB GLU A 90 0.787 10.721 0.256 1.00 0.00 C ATOM 433 CG GLU A 90 1.109 10.329 1.688 1.00 0.00 C ATOM 434 CD GLU A 90 2.419 10.920 2.174 1.00 0.00 C ATOM 435 OE1 GLU A 90 2.505 12.160 2.287 1.00 0.00 O ATOM 436 OE2 GLU A 90 3.357 10.141 2.441 1.00 0.00 O ATOM 0 H GLU A 90 -1.191 11.348 1.588 1.00 0.00 H new ATOM 0 HA GLU A 90 -0.846 10.823 -1.137 1.00 0.00 H new ATOM 0 HB2 GLU A 90 1.497 10.234 -0.413 1.00 0.00 H new ATOM 0 HB3 GLU A 90 0.927 11.796 0.142 1.00 0.00 H new ATOM 0 HG2 GLU A 90 0.301 10.659 2.341 1.00 0.00 H new ATOM 0 HG3 GLU A 90 1.155 9.242 1.762 1.00 0.00 H new ATOM 443 N LEU A 91 -0.714 8.379 -1.577 1.00 0.00 N ATOM 444 CA LEU A 91 -0.821 6.953 -1.866 1.00 0.00 C ATOM 445 C LEU A 91 0.272 6.511 -2.834 1.00 0.00 C ATOM 446 O LEU A 91 0.759 7.302 -3.640 1.00 0.00 O ATOM 447 CB LEU A 91 -2.197 6.633 -2.452 1.00 0.00 C ATOM 448 CG LEU A 91 -3.401 7.086 -1.625 1.00 0.00 C ATOM 449 CD1 LEU A 91 -4.637 7.207 -2.503 1.00 0.00 C ATOM 450 CD2 LEU A 91 -3.653 6.121 -0.476 1.00 0.00 C ATOM 0 H LEU A 91 -0.605 8.969 -2.402 1.00 0.00 H new ATOM 0 HA LEU A 91 -0.696 6.407 -0.931 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.265 7.092 -3.438 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -2.266 5.555 -2.597 1.00 0.00 H new ATOM 0 HG LEU A 91 -3.181 8.068 -1.206 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -5.483 7.530 -1.897 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -4.454 7.938 -3.290 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -4.861 6.239 -2.952 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -4.513 6.459 0.101 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -3.852 5.126 -0.874 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -2.775 6.085 0.169 1.00 0.00 H new ATOM 462 N GLY A 92 0.652 5.239 -2.749 1.00 0.00 N ATOM 463 CA GLY A 92 1.683 4.713 -3.624 1.00 0.00 C ATOM 464 C GLY A 92 1.207 3.518 -4.426 1.00 0.00 C ATOM 465 O GLY A 92 0.844 2.486 -3.859 1.00 0.00 O ATOM 0 H GLY A 92 0.264 4.564 -2.090 1.00 0.00 H new ATOM 0 HA2 GLY A 92 2.011 5.497 -4.306 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.549 4.425 -3.028 1.00 0.00 H new ATOM 469 N ILE A 93 1.209 3.656 -5.747 1.00 0.00 N ATOM 470 CA ILE A 93 0.774 2.579 -6.628 1.00 0.00 C ATOM 471 C ILE A 93 1.915 1.609 -6.915 1.00 0.00 C ATOM 472 O ILE A 93 3.061 2.020 -7.099 1.00 0.00 O ATOM 473 CB ILE A 93 0.232 3.126 -7.962 1.00 0.00 C ATOM 474 CG1 ILE A 93 -0.976 4.032 -7.714 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.140 1.981 -8.892 1.00 0.00 C ATOM 476 CD1 ILE A 93 -0.609 5.485 -7.506 1.00 0.00 C ATOM 0 H ILE A 93 1.507 4.503 -6.231 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.027 2.052 -6.109 1.00 0.00 H new ATOM 0 HB ILE A 93 1.014 3.717 -8.440 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -1.657 3.955 -8.561 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.516 3.673 -6.838 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -0.521 2.384 -9.830 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.742 1.372 -9.090 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -0.908 1.366 -8.423 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -1.514 6.068 -7.336 1.00 0.00 H new ATOM 0 HD12 ILE A 93 0.048 5.574 -6.641 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -0.096 5.861 -8.391 1.00 0.00 H new ATOM 488 N CYS A 94 1.593 0.321 -6.954 1.00 0.00 N ATOM 489 CA CYS A 94 2.591 -0.709 -7.220 1.00 0.00 C ATOM 490 C CYS A 94 2.571 -1.119 -8.689 1.00 0.00 C ATOM 491 O CYS A 94 1.574 -0.952 -9.392 1.00 0.00 O ATOM 492 CB CYS A 94 2.343 -1.930 -6.334 1.00 0.00 C ATOM 493 SG CYS A 94 2.821 -1.698 -4.605 1.00 0.00 S ATOM 0 H CYS A 94 0.649 -0.035 -6.805 1.00 0.00 H new ATOM 0 HA CYS A 94 3.573 -0.296 -6.990 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.284 -2.187 -6.376 1.00 0.00 H new ATOM 0 HB3 CYS A 94 2.893 -2.778 -6.741 1.00 0.00 H new ATOM 0 HG CYS A 94 2.571 -2.784 -3.936 1.00 0.00 H new ATOM 499 N PRO A 95 3.698 -1.668 -9.166 1.00 0.00 N ATOM 500 CA PRO A 95 3.836 -2.112 -10.556 1.00 0.00 C ATOM 501 C PRO A 95 2.992 -3.346 -10.856 1.00 0.00 C ATOM 502 O PRO A 95 3.060 -3.906 -11.951 1.00 0.00 O ATOM 503 CB PRO A 95 5.326 -2.441 -10.678 1.00 0.00 C ATOM 504 CG PRO A 95 5.757 -2.765 -9.289 1.00 0.00 C ATOM 505 CD PRO A 95 4.925 -1.898 -8.384 1.00 0.00 C ATOM 0 HA PRO A 95 3.494 -1.355 -11.261 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.492 -3.283 -11.351 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.886 -1.597 -11.080 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.602 -3.821 -9.069 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.820 -2.564 -9.153 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.711 -2.394 -7.437 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.432 -0.963 -8.146 1.00 0.00 H new ATOM 513 N CYS A 96 2.195 -3.765 -9.879 1.00 0.00 N ATOM 514 CA CYS A 96 1.337 -4.933 -10.038 1.00 0.00 C ATOM 515 C CYS A 96 -0.136 -4.534 -10.008 1.00 0.00 C ATOM 516 O CYS A 96 -0.989 -5.299 -9.560 1.00 0.00 O ATOM 517 CB CYS A 96 1.622 -5.955 -8.936 1.00 0.00 C ATOM 518 SG CYS A 96 1.468 -5.290 -7.247 1.00 0.00 S ATOM 0 H CYS A 96 2.125 -3.312 -8.968 1.00 0.00 H new ATOM 0 HA CYS A 96 1.554 -5.383 -11.007 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.936 -6.795 -9.048 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.630 -6.346 -9.070 1.00 0.00 H new ATOM 0 HG CYS A 96 1.238 -6.263 -6.417 1.00 0.00 H new ATOM 523 N LYS A 97 -0.426 -3.330 -10.489 1.00 0.00 N ATOM 524 CA LYS A 97 -1.795 -2.828 -10.520 1.00 0.00 C ATOM 525 C LYS A 97 -2.430 -2.894 -9.135 1.00 0.00 C ATOM 526 O LYS A 97 -3.599 -3.257 -8.994 1.00 0.00 O ATOM 527 CB LYS A 97 -2.633 -3.632 -11.517 1.00 0.00 C ATOM 528 CG LYS A 97 -2.206 -3.443 -12.962 1.00 0.00 C ATOM 529 CD LYS A 97 -1.144 -4.452 -13.366 1.00 0.00 C ATOM 530 CE LYS A 97 -1.170 -4.720 -14.863 1.00 0.00 C ATOM 531 NZ LYS A 97 -0.571 -3.598 -15.638 1.00 0.00 N ATOM 0 H LYS A 97 0.269 -2.683 -10.863 1.00 0.00 H new ATOM 0 HA LYS A 97 -1.766 -1.786 -10.837 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.568 -4.690 -11.263 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.679 -3.343 -11.415 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -3.073 -3.545 -13.615 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -1.820 -2.433 -13.099 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -0.160 -4.081 -13.079 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -1.303 -5.385 -12.826 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -0.626 -5.640 -15.077 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -2.199 -4.876 -15.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -0.608 -3.819 -16.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -1.105 -2.725 -15.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 0.419 -3.465 -15.348 1.00 0.00 H new ATOM 545 N HIS A 98 -1.654 -2.540 -8.115 1.00 0.00 N ATOM 546 CA HIS A 98 -2.143 -2.558 -6.741 1.00 0.00 C ATOM 547 C HIS A 98 -1.701 -1.305 -5.991 1.00 0.00 C ATOM 548 O HIS A 98 -0.509 -1.018 -5.891 1.00 0.00 O ATOM 549 CB HIS A 98 -1.639 -3.806 -6.014 1.00 0.00 C ATOM 550 CG HIS A 98 -2.362 -5.058 -6.404 1.00 0.00 C ATOM 551 ND1 HIS A 98 -1.789 -6.311 -6.333 1.00 0.00 N ATOM 552 CD2 HIS A 98 -3.619 -5.247 -6.868 1.00 0.00 C ATOM 553 CE1 HIS A 98 -2.661 -7.215 -6.739 1.00 0.00 C ATOM 554 NE2 HIS A 98 -3.780 -6.596 -7.069 1.00 0.00 N ATOM 0 H HIS A 98 -0.685 -2.238 -8.214 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.232 -2.578 -6.769 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.576 -3.931 -6.219 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.741 -3.657 -4.939 1.00 0.00 H new ATOM 0 HD1 HIS A 98 -0.840 -6.508 -6.016 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -4.358 -4.480 -7.047 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -2.489 -8.280 -6.792 1.00 0.00 H new ATOM 562 N ALA A 99 -2.671 -0.562 -5.467 1.00 0.00 N ATOM 563 CA ALA A 99 -2.382 0.659 -4.726 1.00 0.00 C ATOM 564 C ALA A 99 -2.467 0.421 -3.222 1.00 0.00 C ATOM 565 O ALA A 99 -3.263 -0.393 -2.756 1.00 0.00 O ATOM 566 CB ALA A 99 -3.337 1.768 -5.142 1.00 0.00 C ATOM 0 H ALA A 99 -3.664 -0.785 -5.542 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.363 0.965 -4.962 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -3.109 2.674 -4.580 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -3.224 1.964 -6.208 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.362 1.461 -4.936 1.00 0.00 H new ATOM 572 N PHE A 100 -1.640 1.137 -2.467 1.00 0.00 N ATOM 573 CA PHE A 100 -1.620 1.003 -1.015 1.00 0.00 C ATOM 574 C PHE A 100 -1.303 2.339 -0.349 1.00 0.00 C ATOM 575 O PHE A 100 -0.890 3.292 -1.010 1.00 0.00 O ATOM 576 CB PHE A 100 -0.591 -0.048 -0.593 1.00 0.00 C ATOM 577 CG PHE A 100 -0.856 -1.411 -1.164 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.654 -2.318 -0.486 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.308 -1.785 -2.381 1.00 0.00 C ATOM 580 CE1 PHE A 100 -1.900 -3.573 -1.009 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.551 -3.039 -2.909 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.347 -3.934 -2.222 1.00 0.00 C ATOM 0 H PHE A 100 -0.975 1.816 -2.837 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.610 0.682 -0.691 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.401 0.281 -0.904 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.578 -0.115 0.495 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.089 -2.041 0.463 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.316 -1.089 -2.922 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -2.524 -4.271 -0.470 1.00 0.00 H new ATOM 0 HE2 PHE A 100 -0.119 -3.319 -3.858 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.537 -4.915 -2.633 1.00 0.00 H new ATOM 592 N HIS A 101 -1.500 2.400 0.964 1.00 0.00 N ATOM 593 CA HIS A 101 -1.235 3.619 1.720 1.00 0.00 C ATOM 594 C HIS A 101 0.265 3.832 1.898 1.00 0.00 C ATOM 595 O HIS A 101 0.973 2.953 2.390 1.00 0.00 O ATOM 596 CB HIS A 101 -1.919 3.555 3.086 1.00 0.00 C ATOM 597 CG HIS A 101 -3.392 3.821 3.032 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.334 2.943 3.526 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.084 4.875 2.539 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.541 3.445 3.338 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.417 4.617 2.741 1.00 0.00 N ATOM 0 H HIS A 101 -1.842 1.621 1.526 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.639 4.461 1.159 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.752 2.570 3.521 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.451 4.281 3.752 1.00 0.00 H new ATOM 0 HD1 HIS A 101 -4.130 2.046 3.967 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.665 5.755 2.073 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.471 2.977 3.624 1.00 0.00 H new ATOM 609 N ARG A 102 0.743 5.005 1.495 1.00 0.00 N ATOM 610 CA ARG A 102 2.159 5.333 1.609 1.00 0.00 C ATOM 611 C ARG A 102 2.749 4.759 2.894 1.00 0.00 C ATOM 612 O ARG A 102 3.854 4.217 2.894 1.00 0.00 O ATOM 613 CB ARG A 102 2.357 6.850 1.578 1.00 0.00 C ATOM 614 CG ARG A 102 2.434 7.425 0.173 1.00 0.00 C ATOM 615 CD ARG A 102 3.789 7.158 -0.465 1.00 0.00 C ATOM 616 NE ARG A 102 4.817 8.069 0.032 1.00 0.00 N ATOM 617 CZ ARG A 102 5.024 9.283 -0.464 1.00 0.00 C ATOM 618 NH1 ARG A 102 4.278 9.731 -1.465 1.00 0.00 N ATOM 619 NH2 ARG A 102 5.979 10.054 0.041 1.00 0.00 N ATOM 0 H ARG A 102 0.170 5.744 1.087 1.00 0.00 H new ATOM 0 HA ARG A 102 2.678 4.888 0.760 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.535 7.326 2.112 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.272 7.100 2.114 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.648 6.989 -0.443 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.252 8.499 0.208 1.00 0.00 H new ATOM 0 HD2 ARG A 102 4.088 6.129 -0.264 1.00 0.00 H new ATOM 0 HD3 ARG A 102 3.707 7.260 -1.547 1.00 0.00 H new ATOM 0 HE ARG A 102 5.408 7.755 0.802 1.00 0.00 H new ATOM 0 HH11 ARG A 102 3.543 9.142 -1.856 1.00 0.00 H new ATOM 0 HH12 ARG A 102 4.440 10.664 -1.844 1.00 0.00 H new ATOM 0 HH21 ARG A 102 6.555 9.714 0.811 1.00 0.00 H new ATOM 0 HH22 ARG A 102 6.137 10.986 -0.341 1.00 0.00 H new ATOM 633 N LYS A 103 2.004 4.881 3.987 1.00 0.00 N ATOM 634 CA LYS A 103 2.451 4.374 5.279 1.00 0.00 C ATOM 635 C LYS A 103 2.346 2.853 5.332 1.00 0.00 C ATOM 636 O LYS A 103 3.356 2.154 5.424 1.00 0.00 O ATOM 637 CB LYS A 103 1.623 4.993 6.407 1.00 0.00 C ATOM 638 CG LYS A 103 1.935 4.417 7.777 1.00 0.00 C ATOM 639 CD LYS A 103 3.180 5.049 8.377 1.00 0.00 C ATOM 640 CE LYS A 103 2.859 6.362 9.073 1.00 0.00 C ATOM 641 NZ LYS A 103 4.017 7.298 9.055 1.00 0.00 N ATOM 0 H LYS A 103 1.087 5.327 4.004 1.00 0.00 H new ATOM 0 HA LYS A 103 3.497 4.653 5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 103 1.797 6.069 6.426 1.00 0.00 H new ATOM 0 HB3 LYS A 103 0.565 4.845 6.193 1.00 0.00 H new ATOM 0 HG2 LYS A 103 1.087 4.579 8.442 1.00 0.00 H new ATOM 0 HG3 LYS A 103 2.076 3.339 7.696 1.00 0.00 H new ATOM 0 HD2 LYS A 103 3.632 4.359 9.090 1.00 0.00 H new ATOM 0 HD3 LYS A 103 3.916 5.223 7.592 1.00 0.00 H new ATOM 0 HE2 LYS A 103 2.005 6.832 8.585 1.00 0.00 H new ATOM 0 HE3 LYS A 103 2.568 6.164 10.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 3.757 8.181 9.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 4.825 6.860 9.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 4.279 7.507 8.071 1.00 0.00 H new ATOM 655 N CYS A 104 1.119 2.347 5.272 1.00 0.00 N ATOM 656 CA CYS A 104 0.882 0.909 5.313 1.00 0.00 C ATOM 657 C CYS A 104 1.971 0.157 4.553 1.00 0.00 C ATOM 658 O CYS A 104 2.612 -0.745 5.095 1.00 0.00 O ATOM 659 CB CYS A 104 -0.489 0.580 4.720 1.00 0.00 C ATOM 660 SG CYS A 104 -1.892 1.199 5.703 1.00 0.00 S ATOM 0 H CYS A 104 0.273 2.912 5.195 1.00 0.00 H new ATOM 0 HA CYS A 104 0.905 0.591 6.355 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.549 1.000 3.716 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.579 -0.502 4.619 1.00 0.00 H new ATOM 0 HG CYS A 104 -3.001 0.709 5.233 1.00 0.00 H new ATOM 665 N LEU A 105 2.175 0.533 3.295 1.00 0.00 N ATOM 666 CA LEU A 105 3.186 -0.105 2.460 1.00 0.00 C ATOM 667 C LEU A 105 4.537 -0.137 3.168 1.00 0.00 C ATOM 668 O LEU A 105 5.015 -1.200 3.564 1.00 0.00 O ATOM 669 CB LEU A 105 3.314 0.634 1.126 1.00 0.00 C ATOM 670 CG LEU A 105 3.770 -0.208 -0.066 1.00 0.00 C ATOM 671 CD1 LEU A 105 2.743 -1.282 -0.385 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.016 0.676 -1.280 1.00 0.00 C ATOM 0 H LEU A 105 1.653 1.277 2.831 1.00 0.00 H new ATOM 0 HA LEU A 105 2.871 -1.131 2.272 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.348 1.076 0.884 1.00 0.00 H new ATOM 0 HB3 LEU A 105 4.018 1.456 1.255 1.00 0.00 H new ATOM 0 HG LEU A 105 4.707 -0.698 0.197 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.085 -1.871 -1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 105 2.617 -1.933 0.480 1.00 0.00 H new ATOM 0 HD13 LEU A 105 1.790 -0.813 -0.628 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.340 0.060 -2.119 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.095 1.195 -1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.790 1.407 -1.047 1.00 0.00 H new ATOM 684 N ILE A 106 5.144 1.034 3.326 1.00 0.00 N ATOM 685 CA ILE A 106 6.437 1.140 3.990 1.00 0.00 C ATOM 686 C ILE A 106 6.528 0.183 5.173 1.00 0.00 C ATOM 687 O ILE A 106 7.444 -0.636 5.256 1.00 0.00 O ATOM 688 CB ILE A 106 6.701 2.575 4.483 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.700 3.551 3.305 1.00 0.00 C ATOM 690 CG2 ILE A 106 8.023 2.642 5.233 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.605 5.002 3.723 1.00 0.00 C ATOM 0 H ILE A 106 4.761 1.923 3.003 1.00 0.00 H new ATOM 0 HA ILE A 106 7.193 0.874 3.252 1.00 0.00 H new ATOM 0 HB ILE A 106 5.902 2.861 5.167 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.611 3.408 2.724 1.00 0.00 H new ATOM 0 HG13 ILE A 106 5.863 3.315 2.648 1.00 0.00 H new ATOM 0 HG21 ILE A 106 8.196 3.662 5.575 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.988 1.972 6.092 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.833 2.340 4.570 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.610 5.637 2.837 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.681 5.161 4.279 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.456 5.255 4.355 1.00 0.00 H new ATOM 703 N LYS A 107 5.570 0.289 6.088 1.00 0.00 N ATOM 704 CA LYS A 107 5.538 -0.569 7.267 1.00 0.00 C ATOM 705 C LYS A 107 5.581 -2.041 6.870 1.00 0.00 C ATOM 706 O LYS A 107 6.381 -2.813 7.398 1.00 0.00 O ATOM 707 CB LYS A 107 4.280 -0.289 8.092 1.00 0.00 C ATOM 708 CG LYS A 107 4.345 -0.841 9.506 1.00 0.00 C ATOM 709 CD LYS A 107 4.065 -2.334 9.535 1.00 0.00 C ATOM 710 CE LYS A 107 3.673 -2.801 10.928 1.00 0.00 C ATOM 711 NZ LYS A 107 3.955 -4.250 11.127 1.00 0.00 N ATOM 0 H LYS A 107 4.805 0.961 6.036 1.00 0.00 H new ATOM 0 HA LYS A 107 6.418 -0.348 7.871 1.00 0.00 H new ATOM 0 HB2 LYS A 107 4.118 0.788 8.138 1.00 0.00 H new ATOM 0 HB3 LYS A 107 3.418 -0.719 7.582 1.00 0.00 H new ATOM 0 HG2 LYS A 107 5.331 -0.646 9.929 1.00 0.00 H new ATOM 0 HG3 LYS A 107 3.621 -0.322 10.134 1.00 0.00 H new ATOM 0 HD2 LYS A 107 3.265 -2.569 8.833 1.00 0.00 H new ATOM 0 HD3 LYS A 107 4.950 -2.878 9.204 1.00 0.00 H new ATOM 0 HE2 LYS A 107 4.217 -2.220 11.672 1.00 0.00 H new ATOM 0 HE3 LYS A 107 2.612 -2.612 11.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 3.674 -4.530 12.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 3.416 -4.807 10.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 4.972 -4.427 10.998 1.00 0.00 H new ATOM 725 N TRP A 108 4.717 -2.422 5.935 1.00 0.00 N ATOM 726 CA TRP A 108 4.658 -3.802 5.467 1.00 0.00 C ATOM 727 C TRP A 108 5.972 -4.210 4.809 1.00 0.00 C ATOM 728 O TRP A 108 6.672 -5.099 5.297 1.00 0.00 O ATOM 729 CB TRP A 108 3.504 -3.978 4.479 1.00 0.00 C ATOM 730 CG TRP A 108 3.474 -5.331 3.835 1.00 0.00 C ATOM 731 CD1 TRP A 108 4.022 -5.678 2.633 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.863 -6.516 4.357 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.788 -7.008 2.377 1.00 0.00 N ATOM 734 CE2 TRP A 108 3.080 -7.544 3.420 1.00 0.00 C ATOM 735 CE3 TRP A 108 2.156 -6.808 5.527 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.614 -8.841 3.617 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.694 -8.096 5.721 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.925 -9.100 4.770 1.00 0.00 C ATOM 0 H TRP A 108 4.049 -1.795 5.487 1.00 0.00 H new ATOM 0 HA TRP A 108 4.490 -4.445 6.331 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.561 -3.810 4.999 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.580 -3.216 3.703 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.560 -5.006 1.980 1.00 0.00 H new ATOM 0 HE1 TRP A 108 4.092 -7.514 1.545 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.974 -6.041 6.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.790 -9.615 2.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 1.146 -8.333 6.621 1.00 0.00 H new ATOM 0 HH2 TRP A 108 1.552 -10.097 4.951 1.00 0.00 H new ATOM 749 N LEU A 109 6.302 -3.557 3.701 1.00 0.00 N ATOM 750 CA LEU A 109 7.534 -3.852 2.977 1.00 0.00 C ATOM 751 C LEU A 109 8.626 -4.324 3.930 1.00 0.00 C ATOM 752 O LEU A 109 9.335 -5.289 3.647 1.00 0.00 O ATOM 753 CB LEU A 109 8.008 -2.615 2.212 1.00 0.00 C ATOM 754 CG LEU A 109 6.997 -1.994 1.247 1.00 0.00 C ATOM 755 CD1 LEU A 109 7.412 -0.579 0.876 1.00 0.00 C ATOM 756 CD2 LEU A 109 6.854 -2.854 -0.001 1.00 0.00 C ATOM 0 H LEU A 109 5.734 -2.820 3.284 1.00 0.00 H new ATOM 0 HA LEU A 109 7.326 -4.653 2.267 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.303 -1.855 2.936 1.00 0.00 H new ATOM 0 HB3 LEU A 109 8.902 -2.882 1.648 1.00 0.00 H new ATOM 0 HG LEU A 109 6.029 -1.947 1.746 1.00 0.00 H new ATOM 0 HD11 LEU A 109 6.681 -0.154 0.189 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.463 0.033 1.776 1.00 0.00 H new ATOM 0 HD13 LEU A 109 8.391 -0.601 0.396 1.00 0.00 H new ATOM 0 HD21 LEU A 109 6.131 -2.397 -0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 109 7.819 -2.932 -0.502 1.00 0.00 H new ATOM 0 HD23 LEU A 109 6.510 -3.849 0.280 1.00 0.00 H new ATOM 768 N GLU A 110 8.755 -3.637 5.061 1.00 0.00 N ATOM 769 CA GLU A 110 9.761 -3.988 6.057 1.00 0.00 C ATOM 770 C GLU A 110 9.692 -5.474 6.400 1.00 0.00 C ATOM 771 O GLU A 110 10.625 -6.229 6.126 1.00 0.00 O ATOM 772 CB GLU A 110 9.569 -3.152 7.324 1.00 0.00 C ATOM 773 CG GLU A 110 9.922 -1.685 7.145 1.00 0.00 C ATOM 774 CD GLU A 110 10.079 -0.957 8.465 1.00 0.00 C ATOM 775 OE1 GLU A 110 9.392 -1.336 9.437 1.00 0.00 O ATOM 776 OE2 GLU A 110 10.888 -0.008 8.528 1.00 0.00 O ATOM 0 H GLU A 110 8.176 -2.835 5.310 1.00 0.00 H new ATOM 0 HA GLU A 110 10.743 -3.775 5.635 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.531 -3.230 7.647 1.00 0.00 H new ATOM 0 HB3 GLU A 110 10.183 -3.570 8.121 1.00 0.00 H new ATOM 0 HG2 GLU A 110 10.849 -1.605 6.578 1.00 0.00 H new ATOM 0 HG3 GLU A 110 9.145 -1.198 6.556 1.00 0.00 H new ATOM 783 N VAL A 111 8.581 -5.886 7.001 1.00 0.00 N ATOM 784 CA VAL A 111 8.389 -7.280 7.381 1.00 0.00 C ATOM 785 C VAL A 111 8.463 -8.197 6.165 1.00 0.00 C ATOM 786 O VAL A 111 8.912 -9.339 6.262 1.00 0.00 O ATOM 787 CB VAL A 111 7.035 -7.489 8.085 1.00 0.00 C ATOM 788 CG1 VAL A 111 7.011 -6.763 9.422 1.00 0.00 C ATOM 789 CG2 VAL A 111 5.894 -7.022 7.195 1.00 0.00 C ATOM 0 H VAL A 111 7.800 -5.274 7.235 1.00 0.00 H new ATOM 0 HA VAL A 111 9.193 -7.532 8.073 1.00 0.00 H new ATOM 0 HB VAL A 111 6.904 -8.554 8.275 1.00 0.00 H new ATOM 0 HG11 VAL A 111 6.047 -6.922 9.905 1.00 0.00 H new ATOM 0 HG12 VAL A 111 7.805 -7.150 10.061 1.00 0.00 H new ATOM 0 HG13 VAL A 111 7.164 -5.696 9.259 1.00 0.00 H new ATOM 0 HG21 VAL A 111 4.945 -7.177 7.708 1.00 0.00 H new ATOM 0 HG22 VAL A 111 6.017 -5.962 6.972 1.00 0.00 H new ATOM 0 HG23 VAL A 111 5.901 -7.591 6.266 1.00 0.00 H new ATOM 799 N ARG A 112 8.020 -7.688 5.020 1.00 0.00 N ATOM 800 CA ARG A 112 8.035 -8.461 3.784 1.00 0.00 C ATOM 801 C ARG A 112 8.027 -7.540 2.567 1.00 0.00 C ATOM 802 O ARG A 112 7.061 -6.815 2.330 1.00 0.00 O ATOM 803 CB ARG A 112 6.832 -9.404 3.732 1.00 0.00 C ATOM 804 CG ARG A 112 7.060 -10.722 4.452 1.00 0.00 C ATOM 805 CD ARG A 112 5.863 -11.650 4.307 1.00 0.00 C ATOM 806 NE ARG A 112 5.944 -12.792 5.214 1.00 0.00 N ATOM 807 CZ ARG A 112 5.333 -13.951 4.992 1.00 0.00 C ATOM 808 NH1 ARG A 112 4.603 -14.120 3.899 1.00 0.00 N ATOM 809 NH2 ARG A 112 5.454 -14.943 5.865 1.00 0.00 N ATOM 0 H ARG A 112 7.646 -6.744 4.923 1.00 0.00 H new ATOM 0 HA ARG A 112 8.951 -9.052 3.765 1.00 0.00 H new ATOM 0 HB2 ARG A 112 5.970 -8.904 4.172 1.00 0.00 H new ATOM 0 HB3 ARG A 112 6.585 -9.607 2.690 1.00 0.00 H new ATOM 0 HG2 ARG A 112 7.949 -11.208 4.051 1.00 0.00 H new ATOM 0 HG3 ARG A 112 7.249 -10.533 5.509 1.00 0.00 H new ATOM 0 HD2 ARG A 112 4.947 -11.094 4.505 1.00 0.00 H new ATOM 0 HD3 ARG A 112 5.803 -12.007 3.279 1.00 0.00 H new ATOM 0 HE ARG A 112 6.500 -12.695 6.064 1.00 0.00 H new ATOM 0 HH11 ARG A 112 4.509 -13.359 3.226 1.00 0.00 H new ATOM 0 HH12 ARG A 112 4.135 -15.011 3.731 1.00 0.00 H new ATOM 0 HH21 ARG A 112 6.016 -14.816 6.707 1.00 0.00 H new ATOM 0 HH22 ARG A 112 4.985 -15.833 5.694 1.00 0.00 H new ATOM 823 N LYS A 113 9.110 -7.575 1.798 1.00 0.00 N ATOM 824 CA LYS A 113 9.229 -6.745 0.605 1.00 0.00 C ATOM 825 C LYS A 113 8.383 -7.306 -0.534 1.00 0.00 C ATOM 826 O LYS A 113 8.858 -7.452 -1.660 1.00 0.00 O ATOM 827 CB LYS A 113 10.692 -6.650 0.168 1.00 0.00 C ATOM 828 CG LYS A 113 11.609 -6.072 1.233 1.00 0.00 C ATOM 829 CD LYS A 113 13.061 -6.090 0.788 1.00 0.00 C ATOM 830 CE LYS A 113 14.007 -5.902 1.964 1.00 0.00 C ATOM 831 NZ LYS A 113 15.408 -6.263 1.612 1.00 0.00 N ATOM 0 H LYS A 113 9.918 -8.170 1.980 1.00 0.00 H new ATOM 0 HA LYS A 113 8.864 -5.747 0.849 1.00 0.00 H new ATOM 0 HB2 LYS A 113 11.046 -7.644 -0.104 1.00 0.00 H new ATOM 0 HB3 LYS A 113 10.755 -6.033 -0.728 1.00 0.00 H new ATOM 0 HG2 LYS A 113 11.309 -5.048 1.456 1.00 0.00 H new ATOM 0 HG3 LYS A 113 11.503 -6.644 2.155 1.00 0.00 H new ATOM 0 HD2 LYS A 113 13.279 -7.036 0.292 1.00 0.00 H new ATOM 0 HD3 LYS A 113 13.228 -5.300 0.056 1.00 0.00 H new ATOM 0 HE2 LYS A 113 13.972 -4.864 2.296 1.00 0.00 H new ATOM 0 HE3 LYS A 113 13.673 -6.516 2.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 16.021 -6.121 2.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 15.446 -7.260 1.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 15.736 -5.660 0.831 1.00 0.00 H new ATOM 845 N VAL A 114 7.126 -7.617 -0.234 1.00 0.00 N ATOM 846 CA VAL A 114 6.213 -8.158 -1.233 1.00 0.00 C ATOM 847 C VAL A 114 4.830 -7.528 -1.113 1.00 0.00 C ATOM 848 O VAL A 114 4.489 -6.943 -0.084 1.00 0.00 O ATOM 849 CB VAL A 114 6.081 -9.688 -1.103 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.420 -10.363 -1.358 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.540 -10.060 0.269 1.00 0.00 C ATOM 0 H VAL A 114 6.717 -7.503 0.693 1.00 0.00 H new ATOM 0 HA VAL A 114 6.635 -7.918 -2.209 1.00 0.00 H new ATOM 0 HB VAL A 114 5.375 -10.040 -1.855 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.307 -11.443 -1.262 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.763 -10.122 -2.364 1.00 0.00 H new ATOM 0 HG13 VAL A 114 8.151 -10.008 -0.631 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.453 -11.144 0.344 1.00 0.00 H new ATOM 0 HG22 VAL A 114 6.220 -9.696 1.039 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.559 -9.607 0.408 1.00 0.00 H new ATOM 861 N CYS A 115 4.036 -7.652 -2.171 1.00 0.00 N ATOM 862 CA CYS A 115 2.688 -7.094 -2.186 1.00 0.00 C ATOM 863 C CYS A 115 1.744 -7.931 -1.327 1.00 0.00 C ATOM 864 O CYS A 115 1.615 -9.143 -1.502 1.00 0.00 O ATOM 865 CB CYS A 115 2.160 -7.021 -3.620 1.00 0.00 C ATOM 866 SG CYS A 115 0.605 -6.087 -3.793 1.00 0.00 S ATOM 0 H CYS A 115 4.302 -8.134 -3.030 1.00 0.00 H new ATOM 0 HA CYS A 115 2.733 -6.087 -1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 115 2.920 -6.562 -4.253 1.00 0.00 H new ATOM 0 HB3 CYS A 115 2.006 -8.034 -3.991 1.00 0.00 H new ATOM 0 HG CYS A 115 0.701 -4.962 -3.149 1.00 0.00 H new ATOM 871 N PRO A 116 1.069 -7.270 -0.376 1.00 0.00 N ATOM 872 CA PRO A 116 0.124 -7.932 0.529 1.00 0.00 C ATOM 873 C PRO A 116 -1.141 -8.391 -0.188 1.00 0.00 C ATOM 874 O PRO A 116 -2.084 -8.872 0.442 1.00 0.00 O ATOM 875 CB PRO A 116 -0.207 -6.844 1.554 1.00 0.00 C ATOM 876 CG PRO A 116 0.036 -5.562 0.837 1.00 0.00 C ATOM 877 CD PRO A 116 1.174 -5.826 -0.110 1.00 0.00 C ATOM 0 HA PRO A 116 0.546 -8.836 0.968 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.241 -6.919 1.891 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.424 -6.929 2.439 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -0.855 -5.242 0.297 1.00 0.00 H new ATOM 0 HG3 PRO A 116 0.288 -4.765 1.537 1.00 0.00 H new ATOM 0 HD2 PRO A 116 1.079 -5.241 -1.025 1.00 0.00 H new ATOM 0 HD3 PRO A 116 2.135 -5.568 0.335 1.00 0.00 H new ATOM 885 N LEU A 117 -1.155 -8.240 -1.508 1.00 0.00 N ATOM 886 CA LEU A 117 -2.305 -8.640 -2.311 1.00 0.00 C ATOM 887 C LEU A 117 -1.966 -9.844 -3.185 1.00 0.00 C ATOM 888 O LEU A 117 -2.443 -10.953 -2.946 1.00 0.00 O ATOM 889 CB LEU A 117 -2.771 -7.475 -3.186 1.00 0.00 C ATOM 890 CG LEU A 117 -3.819 -6.550 -2.568 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.053 -5.338 -3.457 1.00 0.00 C ATOM 892 CD2 LEU A 117 -5.122 -7.301 -2.334 1.00 0.00 C ATOM 0 H LEU A 117 -0.383 -7.844 -2.044 1.00 0.00 H new ATOM 0 HA LEU A 117 -3.111 -8.922 -1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -1.900 -6.877 -3.454 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.176 -7.882 -4.113 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.445 -6.202 -1.605 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -4.802 -4.691 -3.001 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.120 -4.787 -3.573 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.405 -5.667 -4.435 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -5.857 -6.627 -1.894 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.500 -7.679 -3.284 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -4.944 -8.136 -1.657 1.00 0.00 H new ATOM 904 N CYS A 118 -1.137 -9.617 -4.199 1.00 0.00 N ATOM 905 CA CYS A 118 -0.732 -10.682 -5.109 1.00 0.00 C ATOM 906 C CYS A 118 0.365 -11.541 -4.486 1.00 0.00 C ATOM 907 O CYS A 118 0.606 -12.667 -4.919 1.00 0.00 O ATOM 908 CB CYS A 118 -0.243 -10.092 -6.433 1.00 0.00 C ATOM 909 SG CYS A 118 0.989 -8.763 -6.245 1.00 0.00 S ATOM 0 H CYS A 118 -0.733 -8.705 -4.411 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.600 -11.313 -5.299 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.189 -10.890 -7.037 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -1.100 -9.703 -6.984 1.00 0.00 H new ATOM 0 HG CYS A 118 0.530 -7.858 -5.432 1.00 0.00 H new ATOM 914 N ASN A 119 1.025 -11.001 -3.468 1.00 0.00 N ATOM 915 CA ASN A 119 2.097 -11.717 -2.785 1.00 0.00 C ATOM 916 C ASN A 119 3.312 -11.872 -3.694 1.00 0.00 C ATOM 917 O ASN A 119 3.842 -12.971 -3.857 1.00 0.00 O ATOM 918 CB ASN A 119 1.608 -13.094 -2.329 1.00 0.00 C ATOM 919 CG ASN A 119 2.483 -13.686 -1.241 1.00 0.00 C ATOM 920 OD1 ASN A 119 3.679 -13.404 -1.168 1.00 0.00 O ATOM 921 ND2 ASN A 119 1.888 -14.512 -0.388 1.00 0.00 N ATOM 0 H ASN A 119 0.837 -10.070 -3.097 1.00 0.00 H new ATOM 0 HA ASN A 119 2.391 -11.135 -1.911 1.00 0.00 H new ATOM 0 HB2 ASN A 119 0.585 -13.011 -1.963 1.00 0.00 H new ATOM 0 HB3 ASN A 119 1.587 -13.771 -3.183 1.00 0.00 H new ATOM 0 HD21 ASN A 119 2.425 -14.941 0.365 1.00 0.00 H new ATOM 0 HD22 ASN A 119 0.894 -14.717 -0.486 1.00 0.00 H new ATOM 928 N MET A 120 3.749 -10.764 -4.284 1.00 0.00 N ATOM 929 CA MET A 120 4.903 -10.776 -5.175 1.00 0.00 C ATOM 930 C MET A 120 5.860 -9.637 -4.840 1.00 0.00 C ATOM 931 O MET A 120 5.450 -8.507 -4.575 1.00 0.00 O ATOM 932 CB MET A 120 4.450 -10.667 -6.632 1.00 0.00 C ATOM 933 CG MET A 120 4.190 -12.012 -7.290 1.00 0.00 C ATOM 934 SD MET A 120 5.710 -12.896 -7.690 1.00 0.00 S ATOM 935 CE MET A 120 5.274 -14.560 -7.193 1.00 0.00 C ATOM 0 H MET A 120 3.321 -9.846 -4.161 1.00 0.00 H new ATOM 0 HA MET A 120 5.429 -11.721 -5.036 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.541 -10.068 -6.677 1.00 0.00 H new ATOM 0 HB3 MET A 120 5.211 -10.134 -7.202 1.00 0.00 H new ATOM 0 HG2 MET A 120 3.582 -12.626 -6.625 1.00 0.00 H new ATOM 0 HG3 MET A 120 3.612 -11.860 -8.202 1.00 0.00 H new ATOM 0 HE1 MET A 120 6.115 -15.228 -7.379 1.00 0.00 H new ATOM 0 HE2 MET A 120 5.030 -14.570 -6.131 1.00 0.00 H new ATOM 0 HE3 MET A 120 4.410 -14.897 -7.767 1.00 0.00 H new ATOM 945 N PRO A 121 7.167 -9.938 -4.853 1.00 0.00 N ATOM 946 CA PRO A 121 8.210 -8.951 -4.553 1.00 0.00 C ATOM 947 C PRO A 121 8.342 -7.897 -5.647 1.00 0.00 C ATOM 948 O PRO A 121 8.753 -8.199 -6.767 1.00 0.00 O ATOM 949 CB PRO A 121 9.483 -9.796 -4.468 1.00 0.00 C ATOM 950 CG PRO A 121 9.200 -10.994 -5.307 1.00 0.00 C ATOM 951 CD PRO A 121 7.728 -11.264 -5.161 1.00 0.00 C ATOM 0 HA PRO A 121 7.992 -8.391 -3.644 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.348 -9.247 -4.841 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.703 -10.077 -3.438 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.462 -10.811 -6.349 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.788 -11.850 -4.976 1.00 0.00 H new ATOM 0 HD2 PRO A 121 7.303 -11.678 -6.075 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.528 -11.980 -4.364 1.00 0.00 H new