USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=11 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 144:sc= -1.08 USER MOD Set 1.2: A 98 HIS : no HE2:sc= -5.08! C(o=-6.3!,f=-5.4!) USER MOD Set 1.3: A 115 CYS SG : rot 47:sc= 0.514 USER MOD Set 1.4: A 118 CYS SG : rot -56:sc= -0.674 USER MOD Set 2.1: A 78 CYS SG : rot 120:sc= 0.164 USER MOD Set 2.2: A 81 CYS SG : rot -66:sc= -0.553 USER MOD Set 2.3: A 101 HIS : no HE2:sc= -1.04 K(o=-3.1,f=-5.2) USER MOD Set 2.4: A 104 CYS SG : rot -174:sc= -1.65 USER MOD Single : A 86 LYS NZ :NH3+ 162:sc= -0.503 (180deg=-0.886) USER MOD Single : A 94 CYS SG : rot 180:sc= -0.0836 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+ -167:sc= -0.0201 (180deg=-0.217) USER MOD Single : A 119 ASN : amide:sc= -0.298 K(o=-0.3,f=-2.4) USER MOD Single : A 120 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -9.822 -0.998 -2.042 1.00 0.00 N ATOM 226 CA LEU A 77 -9.559 -0.714 -0.635 1.00 0.00 C ATOM 227 C LEU A 77 -8.218 -1.297 -0.203 1.00 0.00 C ATOM 228 O LEU A 77 -7.710 -2.236 -0.817 1.00 0.00 O ATOM 229 CB LEU A 77 -10.680 -1.280 0.238 1.00 0.00 C ATOM 230 CG LEU A 77 -12.106 -1.044 -0.263 1.00 0.00 C ATOM 231 CD1 LEU A 77 -13.073 -2.011 0.403 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.528 0.395 -0.010 1.00 0.00 C ATOM 0 HA LEU A 77 -9.521 0.368 -0.509 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.526 -2.354 0.341 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.590 -0.848 1.235 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.128 -1.224 -1.338 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -14.082 -1.828 0.034 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.782 -3.035 0.170 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -13.049 -1.864 1.483 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.545 0.545 -0.373 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.490 0.603 1.059 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -11.852 1.070 -0.535 1.00 0.00 H new ATOM 244 N CYS A 78 -7.650 -0.737 0.860 1.00 0.00 N ATOM 245 CA CYS A 78 -6.369 -1.202 1.377 1.00 0.00 C ATOM 246 C CYS A 78 -6.501 -2.594 1.988 1.00 0.00 C ATOM 247 O CYS A 78 -7.609 -3.074 2.229 1.00 0.00 O ATOM 248 CB CYS A 78 -5.832 -0.223 2.423 1.00 0.00 C ATOM 249 SG CYS A 78 -4.074 -0.465 2.834 1.00 0.00 S ATOM 0 H CYS A 78 -8.057 0.040 1.380 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.668 -1.255 0.544 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -5.972 0.795 2.058 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.424 -0.320 3.333 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.410 0.617 2.555 1.00 0.00 H new ATOM 254 N ALA A 79 -5.365 -3.236 2.235 1.00 0.00 N ATOM 255 CA ALA A 79 -5.353 -4.571 2.819 1.00 0.00 C ATOM 256 C ALA A 79 -4.641 -4.575 4.167 1.00 0.00 C ATOM 257 O ALA A 79 -5.079 -5.232 5.111 1.00 0.00 O ATOM 258 CB ALA A 79 -4.692 -5.558 1.868 1.00 0.00 C ATOM 0 H ALA A 79 -4.440 -2.853 2.040 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.386 -4.877 2.983 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.690 -6.551 2.318 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.246 -5.586 0.930 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.666 -5.245 1.675 1.00 0.00 H new ATOM 264 N VAL A 80 -3.539 -3.836 4.251 1.00 0.00 N ATOM 265 CA VAL A 80 -2.765 -3.753 5.484 1.00 0.00 C ATOM 266 C VAL A 80 -3.594 -3.152 6.614 1.00 0.00 C ATOM 267 O VAL A 80 -3.601 -3.664 7.734 1.00 0.00 O ATOM 268 CB VAL A 80 -1.491 -2.909 5.292 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.745 -2.761 6.609 1.00 0.00 C ATOM 270 CG2 VAL A 80 -0.597 -3.530 4.230 1.00 0.00 C ATOM 0 H VAL A 80 -3.162 -3.286 3.479 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.480 -4.772 5.748 1.00 0.00 H new ATOM 0 HB VAL A 80 -1.782 -1.915 4.954 1.00 0.00 H new ATOM 0 HG11 VAL A 80 0.152 -2.162 6.454 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.388 -2.269 7.338 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.463 -3.746 6.980 1.00 0.00 H new ATOM 0 HG21 VAL A 80 0.299 -2.921 4.107 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.312 -4.536 4.537 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.136 -3.578 3.284 1.00 0.00 H new ATOM 280 N CYS A 81 -4.293 -2.063 6.312 1.00 0.00 N ATOM 281 CA CYS A 81 -5.127 -1.390 7.301 1.00 0.00 C ATOM 282 C CYS A 81 -6.607 -1.632 7.019 1.00 0.00 C ATOM 283 O CYS A 81 -7.448 -1.508 7.911 1.00 0.00 O ATOM 284 CB CYS A 81 -4.836 0.112 7.308 1.00 0.00 C ATOM 285 SG CYS A 81 -5.580 1.019 5.915 1.00 0.00 S ATOM 0 H CYS A 81 -4.298 -1.627 5.390 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.890 -1.803 8.281 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.202 0.538 8.242 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.757 0.262 7.291 1.00 0.00 H new ATOM 0 HG CYS A 81 -5.027 0.635 4.803 1.00 0.00 H new ATOM 290 N LEU A 82 -6.918 -1.977 5.775 1.00 0.00 N ATOM 291 CA LEU A 82 -8.296 -2.236 5.374 1.00 0.00 C ATOM 292 C LEU A 82 -9.158 -0.990 5.550 1.00 0.00 C ATOM 293 O LEU A 82 -10.199 -1.031 6.205 1.00 0.00 O ATOM 294 CB LEU A 82 -8.877 -3.391 6.192 1.00 0.00 C ATOM 295 CG LEU A 82 -8.300 -4.777 5.901 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.713 -5.765 6.981 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.748 -5.264 4.530 1.00 0.00 C ATOM 0 H LEU A 82 -6.234 -2.084 5.026 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.296 -2.509 4.319 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.728 -3.172 7.249 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -9.953 -3.425 6.022 1.00 0.00 H new ATOM 0 HG LEU A 82 -7.212 -4.704 5.901 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -8.293 -6.746 6.757 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.342 -5.424 7.947 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.800 -5.835 7.014 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -8.328 -6.252 4.340 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.836 -5.321 4.502 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -8.401 -4.569 3.766 1.00 0.00 H new ATOM 309 N GLU A 83 -8.718 0.116 4.958 1.00 0.00 N ATOM 310 CA GLU A 83 -9.451 1.373 5.048 1.00 0.00 C ATOM 311 C GLU A 83 -9.503 2.071 3.692 1.00 0.00 C ATOM 312 O GLU A 83 -8.506 2.129 2.973 1.00 0.00 O ATOM 313 CB GLU A 83 -8.801 2.294 6.083 1.00 0.00 C ATOM 314 CG GLU A 83 -8.797 1.721 7.491 1.00 0.00 C ATOM 315 CD GLU A 83 -7.929 2.519 8.443 1.00 0.00 C ATOM 316 OE1 GLU A 83 -8.348 3.624 8.846 1.00 0.00 O ATOM 317 OE2 GLU A 83 -6.828 2.038 8.786 1.00 0.00 O ATOM 0 H GLU A 83 -7.858 0.167 4.411 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.471 1.148 5.361 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.774 2.499 5.780 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.328 3.248 6.090 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -9.818 1.695 7.871 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -8.442 0.691 7.459 1.00 0.00 H new ATOM 324 N ASP A 84 -10.673 2.600 3.350 1.00 0.00 N ATOM 325 CA ASP A 84 -10.857 3.294 2.081 1.00 0.00 C ATOM 326 C ASP A 84 -9.665 4.197 1.779 1.00 0.00 C ATOM 327 O ASP A 84 -9.045 4.750 2.688 1.00 0.00 O ATOM 328 CB ASP A 84 -12.144 4.120 2.109 1.00 0.00 C ATOM 329 CG ASP A 84 -13.362 3.282 2.447 1.00 0.00 C ATOM 330 OD1 ASP A 84 -13.532 2.936 3.634 1.00 0.00 O ATOM 331 OD2 ASP A 84 -14.143 2.972 1.523 1.00 0.00 O ATOM 0 H ASP A 84 -11.508 2.561 3.934 1.00 0.00 H new ATOM 0 HA ASP A 84 -10.932 2.545 1.293 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -12.043 4.921 2.842 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -12.290 4.593 1.138 1.00 0.00 H new ATOM 336 N PHE A 85 -9.349 4.341 0.496 1.00 0.00 N ATOM 337 CA PHE A 85 -8.230 5.176 0.074 1.00 0.00 C ATOM 338 C PHE A 85 -8.673 6.623 -0.118 1.00 0.00 C ATOM 339 O PHE A 85 -9.173 6.996 -1.180 1.00 0.00 O ATOM 340 CB PHE A 85 -7.628 4.638 -1.226 1.00 0.00 C ATOM 341 CG PHE A 85 -6.821 3.385 -1.040 1.00 0.00 C ATOM 342 CD1 PHE A 85 -5.677 3.391 -0.258 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.207 2.201 -1.647 1.00 0.00 C ATOM 344 CE1 PHE A 85 -4.933 2.239 -0.085 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.467 1.046 -1.477 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.328 1.065 -0.696 1.00 0.00 C ATOM 0 H PHE A 85 -9.852 3.891 -0.269 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.472 5.148 0.857 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -8.432 4.441 -1.935 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -6.994 5.406 -1.669 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.363 4.306 0.222 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -8.096 2.180 -2.260 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.044 2.257 0.527 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -6.779 0.129 -1.955 1.00 0.00 H new ATOM 0 HZ PHE A 85 -4.748 0.164 -0.563 1.00 0.00 H new ATOM 356 N LYS A 86 -8.486 7.435 0.917 1.00 0.00 N ATOM 357 CA LYS A 86 -8.865 8.842 0.865 1.00 0.00 C ATOM 358 C LYS A 86 -7.853 9.648 0.057 1.00 0.00 C ATOM 359 O LYS A 86 -6.696 9.259 -0.100 1.00 0.00 O ATOM 360 CB LYS A 86 -8.975 9.414 2.280 1.00 0.00 C ATOM 361 CG LYS A 86 -10.235 8.986 3.013 1.00 0.00 C ATOM 362 CD LYS A 86 -10.227 7.496 3.311 1.00 0.00 C ATOM 363 CE LYS A 86 -11.442 7.085 4.128 1.00 0.00 C ATOM 364 NZ LYS A 86 -12.708 7.249 3.361 1.00 0.00 N ATOM 0 H LYS A 86 -8.074 7.142 1.803 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.836 8.914 0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -8.105 9.102 2.858 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -8.948 10.502 2.226 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -10.322 9.544 3.945 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -11.109 9.233 2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -10.210 6.937 2.376 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -9.318 7.237 3.854 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -11.337 6.045 4.437 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -11.488 7.685 5.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -13.461 6.691 3.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -12.980 8.253 3.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -12.568 6.918 2.385 1.00 0.00 H new ATOM 378 N PRO A 87 -8.297 10.799 -0.469 1.00 0.00 N ATOM 379 CA PRO A 87 -7.445 11.685 -1.269 1.00 0.00 C ATOM 380 C PRO A 87 -6.371 12.369 -0.430 1.00 0.00 C ATOM 381 O PRO A 87 -5.214 12.458 -0.839 1.00 0.00 O ATOM 382 CB PRO A 87 -8.429 12.718 -1.823 1.00 0.00 C ATOM 383 CG PRO A 87 -9.555 12.731 -0.847 1.00 0.00 C ATOM 384 CD PRO A 87 -9.665 11.325 -0.324 1.00 0.00 C ATOM 0 HA PRO A 87 -6.900 11.140 -2.039 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.966 13.701 -1.906 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.773 12.442 -2.820 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.362 13.435 -0.037 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.483 13.043 -1.326 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.994 11.307 0.715 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -10.384 10.738 -0.896 1.00 0.00 H new ATOM 392 N ARG A 88 -6.762 12.849 0.746 1.00 0.00 N ATOM 393 CA ARG A 88 -5.833 13.526 1.642 1.00 0.00 C ATOM 394 C ARG A 88 -4.550 12.716 1.808 1.00 0.00 C ATOM 395 O ARG A 88 -3.455 13.274 1.870 1.00 0.00 O ATOM 396 CB ARG A 88 -6.483 13.757 3.007 1.00 0.00 C ATOM 397 CG ARG A 88 -7.469 14.914 3.025 1.00 0.00 C ATOM 398 CD ARG A 88 -7.516 15.585 4.389 1.00 0.00 C ATOM 399 NE ARG A 88 -8.218 16.865 4.345 1.00 0.00 N ATOM 400 CZ ARG A 88 -7.740 17.945 3.738 1.00 0.00 C ATOM 401 NH1 ARG A 88 -6.564 17.901 3.127 1.00 0.00 N ATOM 402 NH2 ARG A 88 -8.438 19.073 3.742 1.00 0.00 N ATOM 0 H ARG A 88 -7.716 12.781 1.100 1.00 0.00 H new ATOM 0 HA ARG A 88 -5.580 14.490 1.201 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -6.999 12.847 3.313 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -5.703 13.944 3.744 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -7.187 15.646 2.268 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -8.463 14.551 2.763 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -8.011 14.924 5.101 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -6.500 15.741 4.752 1.00 0.00 H new ATOM 0 HE ARG A 88 -9.125 16.933 4.806 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -6.024 17.036 3.122 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -6.200 18.732 2.662 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -9.343 19.111 4.212 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -8.070 19.902 3.276 1.00 0.00 H new ATOM 416 N ASP A 89 -4.696 11.397 1.881 1.00 0.00 N ATOM 417 CA ASP A 89 -3.550 10.509 2.040 1.00 0.00 C ATOM 418 C ASP A 89 -3.014 10.066 0.682 1.00 0.00 C ATOM 419 O ASP A 89 -3.779 9.678 -0.201 1.00 0.00 O ATOM 420 CB ASP A 89 -3.936 9.287 2.874 1.00 0.00 C ATOM 421 CG ASP A 89 -2.729 8.576 3.453 1.00 0.00 C ATOM 422 OD1 ASP A 89 -1.672 8.566 2.788 1.00 0.00 O ATOM 423 OD2 ASP A 89 -2.841 8.029 4.570 1.00 0.00 O ATOM 0 H ASP A 89 -5.596 10.920 1.833 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.765 11.059 2.559 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.595 9.598 3.685 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -4.501 8.591 2.254 1.00 0.00 H new ATOM 428 N GLU A 90 -1.696 10.127 0.523 1.00 0.00 N ATOM 429 CA GLU A 90 -1.059 9.733 -0.729 1.00 0.00 C ATOM 430 C GLU A 90 -1.254 8.242 -0.993 1.00 0.00 C ATOM 431 O GLU A 90 -1.216 7.427 -0.070 1.00 0.00 O ATOM 432 CB GLU A 90 0.434 10.065 -0.693 1.00 0.00 C ATOM 433 CG GLU A 90 0.729 11.553 -0.786 1.00 0.00 C ATOM 434 CD GLU A 90 0.286 12.154 -2.106 1.00 0.00 C ATOM 435 OE1 GLU A 90 -0.937 12.262 -2.328 1.00 0.00 O ATOM 436 OE2 GLU A 90 1.165 12.517 -2.916 1.00 0.00 O ATOM 0 H GLU A 90 -1.049 10.445 1.244 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.529 10.292 -1.538 1.00 0.00 H new ATOM 0 HB2 GLU A 90 0.862 9.675 0.231 1.00 0.00 H new ATOM 0 HB3 GLU A 90 0.932 9.552 -1.516 1.00 0.00 H new ATOM 0 HG2 GLU A 90 0.227 12.071 0.031 1.00 0.00 H new ATOM 0 HG3 GLU A 90 1.799 11.716 -0.658 1.00 0.00 H new ATOM 443 N LEU A 91 -1.462 7.894 -2.257 1.00 0.00 N ATOM 444 CA LEU A 91 -1.664 6.502 -2.644 1.00 0.00 C ATOM 445 C LEU A 91 -0.555 6.031 -3.580 1.00 0.00 C ATOM 446 O LEU A 91 -0.420 6.526 -4.698 1.00 0.00 O ATOM 447 CB LEU A 91 -3.024 6.333 -3.322 1.00 0.00 C ATOM 448 CG LEU A 91 -4.207 7.013 -2.632 1.00 0.00 C ATOM 449 CD1 LEU A 91 -5.399 7.095 -3.573 1.00 0.00 C ATOM 450 CD2 LEU A 91 -4.581 6.269 -1.358 1.00 0.00 C ATOM 0 H LEU A 91 -1.495 8.556 -3.032 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.636 5.892 -1.741 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.951 6.719 -4.339 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -3.239 5.267 -3.400 1.00 0.00 H new ATOM 0 HG LEU A 91 -3.912 8.027 -2.363 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -6.231 7.582 -3.064 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -5.126 7.672 -4.457 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.695 6.090 -3.873 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -5.425 6.767 -0.880 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -4.856 5.243 -1.603 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -3.730 6.263 -0.677 1.00 0.00 H new ATOM 462 N GLY A 92 0.237 5.069 -3.114 1.00 0.00 N ATOM 463 CA GLY A 92 1.322 4.546 -3.923 1.00 0.00 C ATOM 464 C GLY A 92 0.918 3.315 -4.709 1.00 0.00 C ATOM 465 O GLY A 92 0.736 2.238 -4.140 1.00 0.00 O ATOM 0 H GLY A 92 0.146 4.643 -2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 92 1.662 5.318 -4.613 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.166 4.301 -3.278 1.00 0.00 H new ATOM 469 N ILE A 93 0.775 3.473 -6.021 1.00 0.00 N ATOM 470 CA ILE A 93 0.389 2.366 -6.886 1.00 0.00 C ATOM 471 C ILE A 93 1.601 1.531 -7.285 1.00 0.00 C ATOM 472 O ILE A 93 2.448 1.979 -8.059 1.00 0.00 O ATOM 473 CB ILE A 93 -0.317 2.866 -8.160 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.602 3.613 -7.797 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.620 1.701 -9.090 1.00 0.00 C ATOM 476 CD1 ILE A 93 -2.140 4.472 -8.920 1.00 0.00 C ATOM 0 H ILE A 93 0.921 4.357 -6.508 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.304 1.747 -6.315 1.00 0.00 H new ATOM 0 HB ILE A 93 0.348 3.556 -8.679 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -2.364 2.889 -7.507 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.413 4.243 -6.927 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.119 2.071 -9.986 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.311 1.208 -9.370 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -1.269 0.988 -8.581 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -3.051 4.971 -8.591 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -1.396 5.219 -9.195 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.361 3.845 -9.784 1.00 0.00 H new ATOM 488 N CYS A 94 1.677 0.317 -6.753 1.00 0.00 N ATOM 489 CA CYS A 94 2.786 -0.582 -7.054 1.00 0.00 C ATOM 490 C CYS A 94 2.735 -1.040 -8.508 1.00 0.00 C ATOM 491 O CYS A 94 1.700 -0.967 -9.172 1.00 0.00 O ATOM 492 CB CYS A 94 2.753 -1.795 -6.123 1.00 0.00 C ATOM 493 SG CYS A 94 3.628 -1.550 -4.560 1.00 0.00 S ATOM 0 H CYS A 94 0.984 -0.068 -6.111 1.00 0.00 H new ATOM 0 HA CYS A 94 3.717 -0.037 -6.896 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.714 -2.048 -5.910 1.00 0.00 H new ATOM 0 HB3 CYS A 94 3.189 -2.649 -6.641 1.00 0.00 H new ATOM 0 HG CYS A 94 3.542 -2.629 -3.841 1.00 0.00 H new ATOM 499 N PRO A 95 3.878 -1.522 -9.017 1.00 0.00 N ATOM 500 CA PRO A 95 3.991 -2.000 -10.398 1.00 0.00 C ATOM 501 C PRO A 95 3.227 -3.300 -10.626 1.00 0.00 C ATOM 502 O PRO A 95 3.279 -3.881 -11.710 1.00 0.00 O ATOM 503 CB PRO A 95 5.494 -2.225 -10.575 1.00 0.00 C ATOM 504 CG PRO A 95 6.005 -2.471 -9.197 1.00 0.00 C ATOM 505 CD PRO A 95 5.150 -1.638 -8.283 1.00 0.00 C ATOM 0 HA PRO A 95 3.566 -1.292 -11.110 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.693 -3.074 -11.229 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.974 -1.357 -11.026 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.937 -3.528 -8.939 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.055 -2.189 -9.114 1.00 0.00 H new ATOM 0 HD2 PRO A 95 5.012 -2.117 -7.314 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.596 -0.661 -8.095 1.00 0.00 H new ATOM 513 N CYS A 96 2.518 -3.752 -9.597 1.00 0.00 N ATOM 514 CA CYS A 96 1.743 -4.984 -9.684 1.00 0.00 C ATOM 515 C CYS A 96 0.248 -4.683 -9.750 1.00 0.00 C ATOM 516 O CYS A 96 -0.570 -5.422 -9.203 1.00 0.00 O ATOM 517 CB CYS A 96 2.040 -5.884 -8.483 1.00 0.00 C ATOM 518 SG CYS A 96 1.708 -5.105 -6.870 1.00 0.00 S ATOM 0 H CYS A 96 2.464 -3.283 -8.693 1.00 0.00 H new ATOM 0 HA CYS A 96 2.033 -5.502 -10.598 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.442 -6.792 -8.566 1.00 0.00 H new ATOM 0 HB3 CYS A 96 3.086 -6.187 -8.520 1.00 0.00 H new ATOM 0 HG CYS A 96 1.247 -5.997 -6.044 1.00 0.00 H new ATOM 523 N LYS A 97 -0.101 -3.592 -10.424 1.00 0.00 N ATOM 524 CA LYS A 97 -1.496 -3.192 -10.565 1.00 0.00 C ATOM 525 C LYS A 97 -2.208 -3.219 -9.216 1.00 0.00 C ATOM 526 O LYS A 97 -3.329 -3.715 -9.104 1.00 0.00 O ATOM 527 CB LYS A 97 -2.215 -4.115 -11.551 1.00 0.00 C ATOM 528 CG LYS A 97 -2.062 -3.692 -13.002 1.00 0.00 C ATOM 529 CD LYS A 97 -0.804 -4.275 -13.623 1.00 0.00 C ATOM 530 CE LYS A 97 -0.676 -3.888 -15.089 1.00 0.00 C ATOM 531 NZ LYS A 97 0.077 -2.615 -15.262 1.00 0.00 N ATOM 0 H LYS A 97 0.564 -2.969 -10.882 1.00 0.00 H new ATOM 0 HA LYS A 97 -1.519 -2.172 -10.948 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -1.830 -5.128 -11.434 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.275 -4.146 -11.300 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -2.934 -4.017 -13.570 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -2.029 -2.604 -13.063 1.00 0.00 H new ATOM 0 HD2 LYS A 97 0.070 -3.924 -13.075 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -0.822 -5.361 -13.532 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -0.170 -4.686 -15.633 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -1.669 -3.785 -15.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 0.143 -2.385 -16.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -0.419 -1.848 -14.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 1.034 -2.721 -14.868 1.00 0.00 H new ATOM 545 N HIS A 98 -1.550 -2.680 -8.194 1.00 0.00 N ATOM 546 CA HIS A 98 -2.122 -2.640 -6.853 1.00 0.00 C ATOM 547 C HIS A 98 -1.804 -1.315 -6.166 1.00 0.00 C ATOM 548 O HIS A 98 -0.719 -0.761 -6.336 1.00 0.00 O ATOM 549 CB HIS A 98 -1.590 -3.802 -6.014 1.00 0.00 C ATOM 550 CG HIS A 98 -2.339 -5.083 -6.221 1.00 0.00 C ATOM 551 ND1 HIS A 98 -1.717 -6.283 -6.494 1.00 0.00 N ATOM 552 CD2 HIS A 98 -3.666 -5.346 -6.192 1.00 0.00 C ATOM 553 CE1 HIS A 98 -2.630 -7.229 -6.626 1.00 0.00 C ATOM 554 NE2 HIS A 98 -3.821 -6.687 -6.447 1.00 0.00 N ATOM 0 H HIS A 98 -0.621 -2.265 -8.269 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.204 -2.732 -6.944 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.539 -3.962 -6.255 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.637 -3.529 -4.960 1.00 0.00 H new ATOM 0 HD1 HIS A 98 -0.710 -6.419 -6.580 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -4.456 -4.634 -6.003 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -2.435 -8.269 -6.843 1.00 0.00 H new ATOM 562 N ALA A 99 -2.760 -0.812 -5.391 1.00 0.00 N ATOM 563 CA ALA A 99 -2.581 0.447 -4.679 1.00 0.00 C ATOM 564 C ALA A 99 -2.514 0.220 -3.172 1.00 0.00 C ATOM 565 O ALA A 99 -3.226 -0.624 -2.629 1.00 0.00 O ATOM 566 CB ALA A 99 -3.708 1.410 -5.019 1.00 0.00 C ATOM 0 H ALA A 99 -3.665 -1.257 -5.241 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.635 0.885 -4.997 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -3.562 2.346 -4.480 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -3.709 1.605 -6.091 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.662 0.970 -4.729 1.00 0.00 H new ATOM 572 N PHE A 100 -1.653 0.979 -2.502 1.00 0.00 N ATOM 573 CA PHE A 100 -1.491 0.859 -1.058 1.00 0.00 C ATOM 574 C PHE A 100 -1.104 2.200 -0.441 1.00 0.00 C ATOM 575 O PHE A 100 -0.446 3.023 -1.079 1.00 0.00 O ATOM 576 CB PHE A 100 -0.430 -0.192 -0.727 1.00 0.00 C ATOM 577 CG PHE A 100 -0.799 -1.577 -1.177 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.684 -2.347 -0.440 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.258 -2.111 -2.336 1.00 0.00 C ATOM 580 CE1 PHE A 100 -2.026 -3.622 -0.850 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.596 -3.384 -2.752 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.480 -4.141 -2.008 1.00 0.00 C ATOM 0 H PHE A 100 -1.057 1.684 -2.936 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.446 0.546 -0.636 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.512 0.094 -1.194 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.262 -0.201 0.350 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.112 -1.946 0.467 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.436 -1.525 -2.921 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -2.718 -4.211 -0.267 1.00 0.00 H new ATOM 0 HE2 PHE A 100 -0.169 -3.787 -3.658 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.744 -5.137 -2.331 1.00 0.00 H new ATOM 592 N HIS A 101 -1.518 2.413 0.804 1.00 0.00 N ATOM 593 CA HIS A 101 -1.215 3.654 1.509 1.00 0.00 C ATOM 594 C HIS A 101 0.292 3.840 1.659 1.00 0.00 C ATOM 595 O HIS A 101 1.009 2.906 2.019 1.00 0.00 O ATOM 596 CB HIS A 101 -1.881 3.660 2.885 1.00 0.00 C ATOM 597 CG HIS A 101 -3.360 3.889 2.834 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.278 2.994 3.342 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.079 4.920 2.333 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.498 3.465 3.153 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.405 4.633 2.543 1.00 0.00 N ATOM 0 H HIS A 101 -2.064 1.743 1.345 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.609 4.482 0.920 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.686 2.708 3.378 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.423 4.436 3.498 1.00 0.00 H new ATOM 0 HD1 HIS A 101 -4.051 2.108 3.793 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.683 5.805 1.856 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.416 2.978 3.447 1.00 0.00 H new ATOM 609 N ARG A 102 0.765 5.050 1.380 1.00 0.00 N ATOM 610 CA ARG A 102 2.187 5.357 1.482 1.00 0.00 C ATOM 611 C ARG A 102 2.797 4.700 2.717 1.00 0.00 C ATOM 612 O ARG A 102 3.854 4.073 2.641 1.00 0.00 O ATOM 613 CB ARG A 102 2.401 6.870 1.537 1.00 0.00 C ATOM 614 CG ARG A 102 2.571 7.512 0.170 1.00 0.00 C ATOM 615 CD ARG A 102 3.471 8.736 0.236 1.00 0.00 C ATOM 616 NE ARG A 102 4.881 8.386 0.091 1.00 0.00 N ATOM 617 CZ ARG A 102 5.797 9.215 -0.399 1.00 0.00 C ATOM 618 NH1 ARG A 102 5.452 10.434 -0.788 1.00 0.00 N ATOM 619 NH2 ARG A 102 7.061 8.824 -0.500 1.00 0.00 N ATOM 0 H ARG A 102 0.185 5.834 1.082 1.00 0.00 H new ATOM 0 HA ARG A 102 2.684 4.959 0.597 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.552 7.330 2.042 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.284 7.082 2.141 1.00 0.00 H new ATOM 0 HG2 ARG A 102 2.994 6.786 -0.524 1.00 0.00 H new ATOM 0 HG3 ARG A 102 1.595 7.798 -0.223 1.00 0.00 H new ATOM 0 HD2 ARG A 102 3.189 9.437 -0.550 1.00 0.00 H new ATOM 0 HD3 ARG A 102 3.320 9.246 1.187 1.00 0.00 H new ATOM 0 HE ARG A 102 5.179 7.455 0.381 1.00 0.00 H new ATOM 0 HH11 ARG A 102 4.481 10.738 -0.712 1.00 0.00 H new ATOM 0 HH12 ARG A 102 6.157 11.068 -1.164 1.00 0.00 H new ATOM 0 HH21 ARG A 102 7.330 7.887 -0.201 1.00 0.00 H new ATOM 0 HH22 ARG A 102 7.763 9.461 -0.876 1.00 0.00 H new ATOM 633 N LYS A 103 2.125 4.850 3.853 1.00 0.00 N ATOM 634 CA LYS A 103 2.600 4.272 5.105 1.00 0.00 C ATOM 635 C LYS A 103 2.446 2.754 5.096 1.00 0.00 C ATOM 636 O LYS A 103 3.433 2.019 5.144 1.00 0.00 O ATOM 637 CB LYS A 103 1.833 4.866 6.288 1.00 0.00 C ATOM 638 CG LYS A 103 2.040 6.361 6.458 1.00 0.00 C ATOM 639 CD LYS A 103 3.303 6.663 7.246 1.00 0.00 C ATOM 640 CE LYS A 103 3.054 6.597 8.745 1.00 0.00 C ATOM 641 NZ LYS A 103 4.322 6.460 9.513 1.00 0.00 N ATOM 0 H LYS A 103 1.249 5.367 3.933 1.00 0.00 H new ATOM 0 HA LYS A 103 3.658 4.512 5.209 1.00 0.00 H new ATOM 0 HB2 LYS A 103 0.769 4.668 6.157 1.00 0.00 H new ATOM 0 HB3 LYS A 103 2.142 4.359 7.202 1.00 0.00 H new ATOM 0 HG2 LYS A 103 2.099 6.835 5.478 1.00 0.00 H new ATOM 0 HG3 LYS A 103 1.179 6.793 6.969 1.00 0.00 H new ATOM 0 HD2 LYS A 103 4.082 5.951 6.974 1.00 0.00 H new ATOM 0 HD3 LYS A 103 3.671 7.654 6.980 1.00 0.00 H new ATOM 0 HE2 LYS A 103 2.531 7.498 9.066 1.00 0.00 H new ATOM 0 HE3 LYS A 103 2.402 5.753 8.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 4.109 6.418 10.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 4.810 5.588 9.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 4.934 7.278 9.321 1.00 0.00 H new ATOM 655 N CYS A 104 1.202 2.291 5.034 1.00 0.00 N ATOM 656 CA CYS A 104 0.918 0.861 5.018 1.00 0.00 C ATOM 657 C CYS A 104 1.967 0.107 4.206 1.00 0.00 C ATOM 658 O CYS A 104 2.456 -0.943 4.625 1.00 0.00 O ATOM 659 CB CYS A 104 -0.474 0.602 4.438 1.00 0.00 C ATOM 660 SG CYS A 104 -1.839 1.211 5.480 1.00 0.00 S ATOM 0 H CYS A 104 0.374 2.886 4.994 1.00 0.00 H new ATOM 0 HA CYS A 104 0.949 0.499 6.046 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.541 1.074 3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.598 -0.470 4.285 1.00 0.00 H new ATOM 0 HG CYS A 104 -2.974 0.828 4.975 1.00 0.00 H new ATOM 665 N LEU A 105 2.309 0.650 3.043 1.00 0.00 N ATOM 666 CA LEU A 105 3.301 0.030 2.171 1.00 0.00 C ATOM 667 C LEU A 105 4.689 0.082 2.801 1.00 0.00 C ATOM 668 O LEU A 105 5.281 -0.952 3.109 1.00 0.00 O ATOM 669 CB LEU A 105 3.320 0.727 0.809 1.00 0.00 C ATOM 670 CG LEU A 105 3.914 -0.076 -0.348 1.00 0.00 C ATOM 671 CD1 LEU A 105 3.085 -1.323 -0.614 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.006 0.782 -1.601 1.00 0.00 C ATOM 0 H LEU A 105 1.914 1.518 2.682 1.00 0.00 H new ATOM 0 HA LEU A 105 3.024 -1.015 2.033 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.297 0.999 0.548 1.00 0.00 H new ATOM 0 HB3 LEU A 105 3.882 1.656 0.906 1.00 0.00 H new ATOM 0 HG LEU A 105 4.921 -0.387 -0.069 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.523 -1.882 -1.441 1.00 0.00 H new ATOM 0 HD12 LEU A 105 3.071 -1.948 0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 105 2.066 -1.034 -0.871 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.431 0.194 -2.414 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.010 1.123 -1.882 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.643 1.644 -1.405 1.00 0.00 H new ATOM 684 N ILE A 106 5.201 1.294 2.992 1.00 0.00 N ATOM 685 CA ILE A 106 6.517 1.481 3.589 1.00 0.00 C ATOM 686 C ILE A 106 6.712 0.562 4.790 1.00 0.00 C ATOM 687 O ILE A 106 7.740 -0.102 4.919 1.00 0.00 O ATOM 688 CB ILE A 106 6.732 2.940 4.033 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.745 3.869 2.817 1.00 0.00 C ATOM 690 CG2 ILE A 106 8.028 3.069 4.819 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.460 5.315 3.158 1.00 0.00 C ATOM 0 H ILE A 106 4.724 2.160 2.742 1.00 0.00 H new ATOM 0 HA ILE A 106 7.250 1.232 2.821 1.00 0.00 H new ATOM 0 HB ILE A 106 5.906 3.233 4.682 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.718 3.804 2.331 1.00 0.00 H new ATOM 0 HG13 ILE A 106 6.005 3.521 2.096 1.00 0.00 H new ATOM 0 HG21 ILE A 106 8.166 4.106 5.126 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.983 2.432 5.702 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.865 2.762 4.193 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.485 5.915 2.248 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.474 5.393 3.617 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.215 5.680 3.855 1.00 0.00 H new ATOM 703 N LYS A 107 5.715 0.527 5.669 1.00 0.00 N ATOM 704 CA LYS A 107 5.774 -0.312 6.860 1.00 0.00 C ATOM 705 C LYS A 107 5.743 -1.790 6.485 1.00 0.00 C ATOM 706 O LYS A 107 6.643 -2.550 6.844 1.00 0.00 O ATOM 707 CB LYS A 107 4.607 0.013 7.795 1.00 0.00 C ATOM 708 CG LYS A 107 4.654 -0.744 9.112 1.00 0.00 C ATOM 709 CD LYS A 107 3.803 -0.068 10.174 1.00 0.00 C ATOM 710 CE LYS A 107 3.549 -0.992 11.355 1.00 0.00 C ATOM 711 NZ LYS A 107 3.096 -0.242 12.559 1.00 0.00 N ATOM 0 H LYS A 107 4.857 1.070 5.578 1.00 0.00 H new ATOM 0 HA LYS A 107 6.712 -0.105 7.375 1.00 0.00 H new ATOM 0 HB2 LYS A 107 4.604 1.083 8.001 1.00 0.00 H new ATOM 0 HB3 LYS A 107 3.670 -0.216 7.287 1.00 0.00 H new ATOM 0 HG2 LYS A 107 4.303 -1.765 8.959 1.00 0.00 H new ATOM 0 HG3 LYS A 107 5.685 -0.810 9.458 1.00 0.00 H new ATOM 0 HD2 LYS A 107 4.302 0.837 10.520 1.00 0.00 H new ATOM 0 HD3 LYS A 107 2.852 0.238 9.739 1.00 0.00 H new ATOM 0 HE2 LYS A 107 2.795 -1.731 11.083 1.00 0.00 H new ATOM 0 HE3 LYS A 107 4.462 -1.540 11.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 2.934 -0.907 13.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 3.826 0.446 12.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 2.211 0.260 12.343 1.00 0.00 H new ATOM 725 N TRP A 108 4.703 -2.191 5.763 1.00 0.00 N ATOM 726 CA TRP A 108 4.557 -3.579 5.339 1.00 0.00 C ATOM 727 C TRP A 108 5.842 -4.090 4.697 1.00 0.00 C ATOM 728 O TRP A 108 6.211 -5.254 4.865 1.00 0.00 O ATOM 729 CB TRP A 108 3.393 -3.713 4.355 1.00 0.00 C ATOM 730 CG TRP A 108 3.269 -5.085 3.765 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.816 -5.525 2.593 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.553 -6.195 4.316 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.482 -6.841 2.383 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.709 -7.275 3.427 1.00 0.00 C ATOM 735 CE3 TRP A 108 1.796 -6.381 5.477 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.134 -8.522 3.662 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.227 -7.619 5.709 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.399 -8.676 4.806 1.00 0.00 C ATOM 0 H TRP A 108 3.949 -1.575 5.459 1.00 0.00 H new ATOM 0 HA TRP A 108 4.349 -4.183 6.222 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.464 -3.460 4.866 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.522 -2.989 3.550 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.422 -4.926 1.929 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.764 -7.403 1.580 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.659 -5.572 6.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.264 -9.338 2.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 0.640 -7.774 6.602 1.00 0.00 H new ATOM 0 HH2 TRP A 108 0.942 -9.632 5.017 1.00 0.00 H new ATOM 749 N LEU A 109 6.520 -3.216 3.963 1.00 0.00 N ATOM 750 CA LEU A 109 7.765 -3.580 3.296 1.00 0.00 C ATOM 751 C LEU A 109 8.800 -4.068 4.304 1.00 0.00 C ATOM 752 O LEU A 109 9.564 -4.992 4.025 1.00 0.00 O ATOM 753 CB LEU A 109 8.319 -2.384 2.518 1.00 0.00 C ATOM 754 CG LEU A 109 7.571 -2.013 1.237 1.00 0.00 C ATOM 755 CD1 LEU A 109 8.098 -0.703 0.672 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.692 -3.127 0.207 1.00 0.00 C ATOM 0 H LEU A 109 6.229 -2.250 3.814 1.00 0.00 H new ATOM 0 HA LEU A 109 7.552 -4.391 2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.322 -1.516 3.178 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.358 -2.592 2.261 1.00 0.00 H new ATOM 0 HG LEU A 109 6.516 -1.883 1.480 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.554 -0.455 -0.239 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.959 0.092 1.405 1.00 0.00 H new ATOM 0 HD13 LEU A 109 9.159 -0.805 0.445 1.00 0.00 H new ATOM 0 HD21 LEU A 109 7.154 -2.846 -0.698 1.00 0.00 H new ATOM 0 HD22 LEU A 109 8.743 -3.289 -0.032 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.266 -4.045 0.612 1.00 0.00 H new ATOM 768 N GLU A 110 8.818 -3.443 5.477 1.00 0.00 N ATOM 769 CA GLU A 110 9.758 -3.816 6.527 1.00 0.00 C ATOM 770 C GLU A 110 9.675 -5.310 6.827 1.00 0.00 C ATOM 771 O GLU A 110 10.656 -6.039 6.680 1.00 0.00 O ATOM 772 CB GLU A 110 9.481 -3.013 7.799 1.00 0.00 C ATOM 773 CG GLU A 110 9.592 -1.509 7.607 1.00 0.00 C ATOM 774 CD GLU A 110 11.029 -1.039 7.504 1.00 0.00 C ATOM 775 OE1 GLU A 110 11.874 -1.813 7.007 1.00 0.00 O ATOM 776 OE2 GLU A 110 11.310 0.104 7.922 1.00 0.00 O ATOM 0 H GLU A 110 8.192 -2.676 5.724 1.00 0.00 H new ATOM 0 HA GLU A 110 10.764 -3.589 6.175 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.480 -3.252 8.158 1.00 0.00 H new ATOM 0 HB3 GLU A 110 10.181 -3.324 8.575 1.00 0.00 H new ATOM 0 HG2 GLU A 110 9.054 -1.221 6.704 1.00 0.00 H new ATOM 0 HG3 GLU A 110 9.107 -1.003 8.442 1.00 0.00 H new ATOM 783 N VAL A 111 8.497 -5.758 7.248 1.00 0.00 N ATOM 784 CA VAL A 111 8.284 -7.164 7.569 1.00 0.00 C ATOM 785 C VAL A 111 8.262 -8.018 6.306 1.00 0.00 C ATOM 786 O VAL A 111 8.946 -9.038 6.222 1.00 0.00 O ATOM 787 CB VAL A 111 6.966 -7.371 8.339 1.00 0.00 C ATOM 788 CG1 VAL A 111 5.786 -6.866 7.523 1.00 0.00 C ATOM 789 CG2 VAL A 111 6.786 -8.838 8.701 1.00 0.00 C ATOM 0 H VAL A 111 7.675 -5.167 7.375 1.00 0.00 H new ATOM 0 HA VAL A 111 9.117 -7.475 8.200 1.00 0.00 H new ATOM 0 HB VAL A 111 7.011 -6.795 9.263 1.00 0.00 H new ATOM 0 HG11 VAL A 111 4.864 -7.021 8.083 1.00 0.00 H new ATOM 0 HG12 VAL A 111 5.913 -5.803 7.319 1.00 0.00 H new ATOM 0 HG13 VAL A 111 5.735 -7.412 6.581 1.00 0.00 H new ATOM 0 HG21 VAL A 111 5.850 -8.966 9.245 1.00 0.00 H new ATOM 0 HG22 VAL A 111 6.762 -9.437 7.791 1.00 0.00 H new ATOM 0 HG23 VAL A 111 7.617 -9.163 9.327 1.00 0.00 H new ATOM 799 N ARG A 112 7.470 -7.595 5.326 1.00 0.00 N ATOM 800 CA ARG A 112 7.358 -8.321 4.067 1.00 0.00 C ATOM 801 C ARG A 112 7.612 -7.395 2.881 1.00 0.00 C ATOM 802 O ARG A 112 6.846 -6.465 2.630 1.00 0.00 O ATOM 803 CB ARG A 112 5.973 -8.958 3.943 1.00 0.00 C ATOM 804 CG ARG A 112 5.978 -10.290 3.211 1.00 0.00 C ATOM 805 CD ARG A 112 4.856 -11.196 3.694 1.00 0.00 C ATOM 806 NE ARG A 112 5.233 -11.945 4.890 1.00 0.00 N ATOM 807 CZ ARG A 112 4.640 -13.072 5.268 1.00 0.00 C ATOM 808 NH1 ARG A 112 3.647 -13.576 4.549 1.00 0.00 N ATOM 809 NH2 ARG A 112 5.040 -13.696 6.369 1.00 0.00 N ATOM 0 H ARG A 112 6.897 -6.753 5.380 1.00 0.00 H new ATOM 0 HA ARG A 112 8.114 -9.107 4.061 1.00 0.00 H new ATOM 0 HB2 ARG A 112 5.559 -9.103 4.941 1.00 0.00 H new ATOM 0 HB3 ARG A 112 5.311 -8.268 3.420 1.00 0.00 H new ATOM 0 HG2 ARG A 112 5.873 -10.118 2.140 1.00 0.00 H new ATOM 0 HG3 ARG A 112 6.937 -10.785 3.361 1.00 0.00 H new ATOM 0 HD2 ARG A 112 3.971 -10.596 3.906 1.00 0.00 H new ATOM 0 HD3 ARG A 112 4.586 -11.893 2.900 1.00 0.00 H new ATOM 0 HE ARG A 112 5.993 -11.583 5.466 1.00 0.00 H new ATOM 0 HH11 ARG A 112 3.336 -13.098 3.703 1.00 0.00 H new ATOM 0 HH12 ARG A 112 3.194 -14.442 4.842 1.00 0.00 H new ATOM 0 HH21 ARG A 112 5.803 -13.310 6.925 1.00 0.00 H new ATOM 0 HH22 ARG A 112 4.584 -14.561 6.659 1.00 0.00 H new ATOM 823 N LYS A 113 8.693 -7.657 2.154 1.00 0.00 N ATOM 824 CA LYS A 113 9.050 -6.849 0.993 1.00 0.00 C ATOM 825 C LYS A 113 8.301 -7.321 -0.249 1.00 0.00 C ATOM 826 O LYS A 113 8.889 -7.475 -1.319 1.00 0.00 O ATOM 827 CB LYS A 113 10.559 -6.911 0.747 1.00 0.00 C ATOM 828 CG LYS A 113 11.373 -6.115 1.752 1.00 0.00 C ATOM 829 CD LYS A 113 11.669 -6.930 3.000 1.00 0.00 C ATOM 830 CE LYS A 113 12.494 -6.136 4.001 1.00 0.00 C ATOM 831 NZ LYS A 113 13.829 -5.769 3.453 1.00 0.00 N ATOM 0 H LYS A 113 9.338 -8.423 2.348 1.00 0.00 H new ATOM 0 HA LYS A 113 8.764 -5.817 1.198 1.00 0.00 H new ATOM 0 HB2 LYS A 113 10.881 -7.952 0.775 1.00 0.00 H new ATOM 0 HB3 LYS A 113 10.771 -6.539 -0.255 1.00 0.00 H new ATOM 0 HG2 LYS A 113 12.309 -5.797 1.293 1.00 0.00 H new ATOM 0 HG3 LYS A 113 10.830 -5.211 2.027 1.00 0.00 H new ATOM 0 HD2 LYS A 113 10.733 -7.241 3.464 1.00 0.00 H new ATOM 0 HD3 LYS A 113 12.205 -7.838 2.724 1.00 0.00 H new ATOM 0 HE2 LYS A 113 11.954 -5.231 4.279 1.00 0.00 H new ATOM 0 HE3 LYS A 113 12.624 -6.722 4.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 14.439 -5.428 4.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 14.264 -6.604 3.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 13.718 -5.018 2.742 1.00 0.00 H new ATOM 845 N VAL A 114 6.999 -7.548 -0.099 1.00 0.00 N ATOM 846 CA VAL A 114 6.170 -8.000 -1.210 1.00 0.00 C ATOM 847 C VAL A 114 4.742 -7.485 -1.074 1.00 0.00 C ATOM 848 O VAL A 114 4.356 -6.959 -0.029 1.00 0.00 O ATOM 849 CB VAL A 114 6.143 -9.538 -1.301 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.555 -10.101 -1.251 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.288 -10.122 -0.186 1.00 0.00 C ATOM 0 H VAL A 114 6.497 -7.426 0.780 1.00 0.00 H new ATOM 0 HA VAL A 114 6.614 -7.597 -2.121 1.00 0.00 H new ATOM 0 HB VAL A 114 5.699 -9.821 -2.255 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.516 -11.188 -1.316 1.00 0.00 H new ATOM 0 HG12 VAL A 114 8.133 -9.708 -2.087 1.00 0.00 H new ATOM 0 HG13 VAL A 114 8.029 -9.811 -0.313 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.280 -11.209 -0.265 1.00 0.00 H new ATOM 0 HG22 VAL A 114 5.702 -9.832 0.780 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.269 -9.744 -0.273 1.00 0.00 H new ATOM 861 N CYS A 115 3.959 -7.639 -2.137 1.00 0.00 N ATOM 862 CA CYS A 115 2.573 -7.189 -2.138 1.00 0.00 C ATOM 863 C CYS A 115 1.686 -8.157 -1.359 1.00 0.00 C ATOM 864 O CYS A 115 1.654 -9.359 -1.624 1.00 0.00 O ATOM 865 CB CYS A 115 2.060 -7.053 -3.573 1.00 0.00 C ATOM 866 SG CYS A 115 0.391 -6.333 -3.701 1.00 0.00 S ATOM 0 H CYS A 115 4.262 -8.073 -3.009 1.00 0.00 H new ATOM 0 HA CYS A 115 2.533 -6.215 -1.651 1.00 0.00 H new ATOM 0 HB2 CYS A 115 2.756 -6.434 -4.139 1.00 0.00 H new ATOM 0 HB3 CYS A 115 2.056 -8.037 -4.041 1.00 0.00 H new ATOM 0 HG CYS A 115 0.312 -5.282 -2.940 1.00 0.00 H new ATOM 871 N PRO A 116 0.949 -7.623 -0.375 1.00 0.00 N ATOM 872 CA PRO A 116 0.048 -8.421 0.463 1.00 0.00 C ATOM 873 C PRO A 116 -1.168 -8.922 -0.309 1.00 0.00 C ATOM 874 O PRO A 116 -2.080 -9.516 0.268 1.00 0.00 O ATOM 875 CB PRO A 116 -0.380 -7.440 1.558 1.00 0.00 C ATOM 876 CG PRO A 116 -0.229 -6.093 0.940 1.00 0.00 C ATOM 877 CD PRO A 116 0.938 -6.198 -0.003 1.00 0.00 C ATOM 0 HA PRO A 116 0.533 -9.320 0.843 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.409 -7.619 1.870 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.244 -7.541 2.446 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -1.136 -5.804 0.408 1.00 0.00 H new ATOM 0 HG3 PRO A 116 -0.049 -5.333 1.700 1.00 0.00 H new ATOM 0 HD2 PRO A 116 0.809 -5.556 -0.875 1.00 0.00 H new ATOM 0 HD3 PRO A 116 1.870 -5.901 0.477 1.00 0.00 H new ATOM 885 N LEU A 117 -1.175 -8.680 -1.615 1.00 0.00 N ATOM 886 CA LEU A 117 -2.280 -9.108 -2.466 1.00 0.00 C ATOM 887 C LEU A 117 -1.830 -10.194 -3.438 1.00 0.00 C ATOM 888 O LEU A 117 -2.230 -11.353 -3.319 1.00 0.00 O ATOM 889 CB LEU A 117 -2.843 -7.916 -3.242 1.00 0.00 C ATOM 890 CG LEU A 117 -3.940 -7.116 -2.539 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.218 -5.820 -3.286 1.00 0.00 C ATOM 892 CD2 LEU A 117 -5.210 -7.945 -2.416 1.00 0.00 C ATOM 0 H LEU A 117 -0.428 -8.190 -2.108 1.00 0.00 H new ATOM 0 HA LEU A 117 -3.061 -9.519 -1.826 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -2.021 -7.240 -3.476 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.237 -8.279 -4.191 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.594 -6.867 -1.536 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -5.001 -5.264 -2.771 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.310 -5.219 -3.322 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.542 -6.048 -4.301 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -5.980 -7.359 -1.913 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.559 -8.226 -3.410 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -5.003 -8.845 -1.837 1.00 0.00 H new ATOM 904 N CYS A 118 -0.993 -9.813 -4.397 1.00 0.00 N ATOM 905 CA CYS A 118 -0.486 -10.754 -5.388 1.00 0.00 C ATOM 906 C CYS A 118 0.711 -11.527 -4.842 1.00 0.00 C ATOM 907 O CYS A 118 0.972 -12.657 -5.252 1.00 0.00 O ATOM 908 CB CYS A 118 -0.089 -10.015 -6.668 1.00 0.00 C ATOM 909 SG CYS A 118 1.115 -8.673 -6.408 1.00 0.00 S ATOM 0 H CYS A 118 -0.651 -8.858 -4.509 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.281 -11.464 -5.618 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.329 -10.732 -7.374 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -0.986 -9.600 -7.128 1.00 0.00 H new ATOM 0 HG CYS A 118 0.645 -7.831 -5.536 1.00 0.00 H new ATOM 914 N ASN A 119 1.436 -10.908 -3.916 1.00 0.00 N ATOM 915 CA ASN A 119 2.606 -11.537 -3.314 1.00 0.00 C ATOM 916 C ASN A 119 3.782 -11.541 -4.285 1.00 0.00 C ATOM 917 O ASN A 119 4.540 -12.508 -4.354 1.00 0.00 O ATOM 918 CB ASN A 119 2.277 -12.969 -2.887 1.00 0.00 C ATOM 919 CG ASN A 119 3.200 -13.472 -1.793 1.00 0.00 C ATOM 920 OD1 ASN A 119 4.291 -12.939 -1.592 1.00 0.00 O ATOM 921 ND2 ASN A 119 2.764 -14.503 -1.079 1.00 0.00 N ATOM 0 H ASN A 119 1.234 -9.971 -3.566 1.00 0.00 H new ATOM 0 HA ASN A 119 2.887 -10.958 -2.434 1.00 0.00 H new ATOM 0 HB2 ASN A 119 1.246 -13.013 -2.537 1.00 0.00 H new ATOM 0 HB3 ASN A 119 2.349 -13.629 -3.752 1.00 0.00 H new ATOM 0 HD21 ASN A 119 3.341 -14.884 -0.329 1.00 0.00 H new ATOM 0 HD22 ASN A 119 1.852 -14.914 -1.280 1.00 0.00 H new ATOM 928 N MET A 120 3.927 -10.453 -5.034 1.00 0.00 N ATOM 929 CA MET A 120 5.012 -10.330 -6.001 1.00 0.00 C ATOM 930 C MET A 120 6.117 -9.424 -5.467 1.00 0.00 C ATOM 931 O MET A 120 5.860 -8.367 -4.889 1.00 0.00 O ATOM 932 CB MET A 120 4.483 -9.782 -7.327 1.00 0.00 C ATOM 933 CG MET A 120 5.278 -10.244 -8.537 1.00 0.00 C ATOM 934 SD MET A 120 4.561 -9.686 -10.095 1.00 0.00 S ATOM 935 CE MET A 120 4.624 -11.196 -11.056 1.00 0.00 C ATOM 0 H MET A 120 3.307 -9.644 -4.990 1.00 0.00 H new ATOM 0 HA MET A 120 5.430 -11.323 -6.168 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.444 -10.087 -7.448 1.00 0.00 H new ATOM 0 HB3 MET A 120 4.493 -8.693 -7.290 1.00 0.00 H new ATOM 0 HG2 MET A 120 6.300 -9.873 -8.458 1.00 0.00 H new ATOM 0 HG3 MET A 120 5.333 -11.333 -8.536 1.00 0.00 H new ATOM 0 HE1 MET A 120 4.214 -11.013 -12.049 1.00 0.00 H new ATOM 0 HE2 MET A 120 5.659 -11.527 -11.146 1.00 0.00 H new ATOM 0 HE3 MET A 120 4.038 -11.969 -10.558 1.00 0.00 H new ATOM 945 N PRO A 121 7.375 -9.843 -5.664 1.00 0.00 N ATOM 946 CA PRO A 121 8.543 -9.083 -5.209 1.00 0.00 C ATOM 947 C PRO A 121 8.744 -7.798 -6.005 1.00 0.00 C ATOM 948 O PRO A 121 9.138 -7.832 -7.170 1.00 0.00 O ATOM 949 CB PRO A 121 9.708 -10.047 -5.448 1.00 0.00 C ATOM 950 CG PRO A 121 9.239 -10.946 -6.539 1.00 0.00 C ATOM 951 CD PRO A 121 7.755 -11.092 -6.345 1.00 0.00 C ATOM 0 HA PRO A 121 8.442 -8.763 -4.172 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.612 -9.511 -5.738 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.947 -10.611 -4.546 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.465 -10.523 -7.518 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.737 -11.914 -6.488 1.00 0.00 H new ATOM 0 HD2 PRO A 121 7.235 -11.205 -7.296 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.513 -11.968 -5.743 1.00 0.00 H new