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 152:sc= -1.45 USER MOD Set 1.2: A 98 HIS :FLIP no HE2:sc= -7.44! C(o=-13!,f=-9.9!) USER MOD Set 1.3: A 115 CYS SG : rot 45:sc= 0.00162 USER MOD Set 1.4: A 118 CYS SG : rot -57:sc= -0.992 USER MOD Set 2.1: A 78 CYS SG : rot 171:sc= -0.646 USER MOD Set 2.2: A 81 CYS SG : rot -49:sc= -1! USER MOD Set 2.3: A 101 HIS : no HD1:sc= 0.447 K(o=-1.5,f=-3.7) USER MOD Set 2.4: A 104 CYS SG : rot 136:sc= -0.33 USER MOD Single : A 86 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00391) 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+ 169:sc= 0 (180deg=-0.152) USER MOD Single : A 113 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0551) USER MOD Single : A 119 ASN : amide:sc=-0.00881 X(o=-0.0088,f=-0.21) USER MOD Single : A 120 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -9.783 -1.321 -1.438 1.00 0.00 N ATOM 226 CA LEU A 77 -9.570 -1.048 -0.020 1.00 0.00 C ATOM 227 C LEU A 77 -8.197 -1.539 0.429 1.00 0.00 C ATOM 228 O LEU A 77 -7.802 -2.667 0.133 1.00 0.00 O ATOM 229 CB LEU A 77 -10.662 -1.717 0.817 1.00 0.00 C ATOM 230 CG LEU A 77 -12.096 -1.536 0.318 1.00 0.00 C ATOM 231 CD1 LEU A 77 -13.036 -2.488 1.041 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.547 -0.094 0.504 1.00 0.00 C ATOM 0 HA LEU A 77 -9.616 0.031 0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.449 -2.785 0.869 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.601 -1.330 1.834 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.123 -1.770 -0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -14.052 -2.345 0.673 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.725 -3.516 0.857 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -13.006 -2.286 2.112 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.570 0.017 0.144 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.505 0.167 1.561 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -11.890 0.568 -0.060 1.00 0.00 H new ATOM 244 N CYS A 78 -7.475 -0.684 1.146 1.00 0.00 N ATOM 245 CA CYS A 78 -6.147 -1.030 1.638 1.00 0.00 C ATOM 246 C CYS A 78 -6.201 -2.271 2.524 1.00 0.00 C ATOM 247 O CYS A 78 -6.761 -2.239 3.620 1.00 0.00 O ATOM 248 CB CYS A 78 -5.548 0.142 2.418 1.00 0.00 C ATOM 249 SG CYS A 78 -3.882 -0.179 3.081 1.00 0.00 S ATOM 0 H CYS A 78 -7.788 0.253 1.399 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.513 -1.247 0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -5.506 1.015 1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.214 0.393 3.244 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.383 0.924 3.554 1.00 0.00 H new ATOM 254 N ALA A 79 -5.615 -3.362 2.042 1.00 0.00 N ATOM 255 CA ALA A 79 -5.594 -4.612 2.791 1.00 0.00 C ATOM 256 C ALA A 79 -4.792 -4.467 4.080 1.00 0.00 C ATOM 257 O ALA A 79 -5.107 -5.091 5.093 1.00 0.00 O ATOM 258 CB ALA A 79 -5.022 -5.731 1.934 1.00 0.00 C ATOM 0 H ALA A 79 -5.148 -3.405 1.136 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.620 -4.863 3.059 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -5.012 -6.659 2.506 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.639 -5.860 1.045 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -4.004 -5.478 1.636 1.00 0.00 H new ATOM 264 N VAL A 80 -3.753 -3.639 4.035 1.00 0.00 N ATOM 265 CA VAL A 80 -2.906 -3.411 5.199 1.00 0.00 C ATOM 266 C VAL A 80 -3.733 -2.982 6.405 1.00 0.00 C ATOM 267 O VAL A 80 -3.628 -3.567 7.484 1.00 0.00 O ATOM 268 CB VAL A 80 -1.838 -2.339 4.915 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.887 -2.205 6.095 1.00 0.00 C ATOM 270 CG2 VAL A 80 -1.076 -2.670 3.641 1.00 0.00 C ATOM 0 H VAL A 80 -3.478 -3.115 3.204 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.411 -4.357 5.420 1.00 0.00 H new ATOM 0 HB VAL A 80 -2.339 -1.382 4.773 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -0.140 -1.443 5.875 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.448 -1.917 6.984 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.391 -3.159 6.273 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -0.325 -1.902 3.456 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.586 -3.637 3.751 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.770 -2.709 2.802 1.00 0.00 H new ATOM 280 N CYS A 81 -4.557 -1.957 6.216 1.00 0.00 N ATOM 281 CA CYS A 81 -5.404 -1.448 7.288 1.00 0.00 C ATOM 282 C CYS A 81 -6.880 -1.629 6.948 1.00 0.00 C ATOM 283 O CYS A 81 -7.747 -0.968 7.522 1.00 0.00 O ATOM 284 CB CYS A 81 -5.105 0.030 7.544 1.00 0.00 C ATOM 285 SG CYS A 81 -5.436 1.113 6.118 1.00 0.00 S ATOM 0 H CYS A 81 -4.656 -1.462 5.330 1.00 0.00 H new ATOM 0 HA CYS A 81 -5.186 -2.018 8.191 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.702 0.369 8.391 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -4.058 0.134 7.830 1.00 0.00 H new ATOM 0 HG CYS A 81 -4.884 0.610 5.054 1.00 0.00 H new ATOM 290 N LEU A 82 -7.159 -2.527 6.010 1.00 0.00 N ATOM 291 CA LEU A 82 -8.531 -2.795 5.591 1.00 0.00 C ATOM 292 C LEU A 82 -9.357 -1.513 5.578 1.00 0.00 C ATOM 293 O LEU A 82 -10.409 -1.435 6.213 1.00 0.00 O ATOM 294 CB LEU A 82 -9.177 -3.823 6.523 1.00 0.00 C ATOM 295 CG LEU A 82 -8.451 -5.162 6.651 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.690 -5.769 8.025 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.901 -6.120 5.557 1.00 0.00 C ATOM 0 H LEU A 82 -6.454 -3.082 5.525 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.504 -3.197 4.578 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -9.261 -3.381 7.516 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -10.191 -4.014 6.173 1.00 0.00 H new ATOM 0 HG LEU A 82 -7.382 -4.986 6.535 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -8.166 -6.722 8.098 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.318 -5.090 8.792 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.758 -5.931 8.171 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -8.374 -7.068 5.664 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.974 -6.290 5.641 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -8.678 -5.689 4.581 1.00 0.00 H new ATOM 309 N GLU A 83 -8.874 -0.511 4.850 1.00 0.00 N ATOM 310 CA GLU A 83 -9.570 0.767 4.754 1.00 0.00 C ATOM 311 C GLU A 83 -9.491 1.324 3.336 1.00 0.00 C ATOM 312 O GLU A 83 -8.448 1.251 2.686 1.00 0.00 O ATOM 313 CB GLU A 83 -8.974 1.772 5.742 1.00 0.00 C ATOM 314 CG GLU A 83 -9.523 1.637 7.153 1.00 0.00 C ATOM 315 CD GLU A 83 -9.308 2.887 7.984 1.00 0.00 C ATOM 316 OE1 GLU A 83 -9.273 3.990 7.400 1.00 0.00 O ATOM 317 OE2 GLU A 83 -9.176 2.762 9.220 1.00 0.00 O ATOM 0 H GLU A 83 -8.005 -0.559 4.319 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.618 0.601 5.003 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.892 1.645 5.768 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.167 2.782 5.381 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.589 1.416 7.105 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -9.044 0.791 7.646 1.00 0.00 H new ATOM 324 N ASP A 84 -10.602 1.878 2.862 1.00 0.00 N ATOM 325 CA ASP A 84 -10.660 2.448 1.521 1.00 0.00 C ATOM 326 C ASP A 84 -9.517 3.435 1.300 1.00 0.00 C ATOM 327 O ASP A 84 -8.786 3.772 2.231 1.00 0.00 O ATOM 328 CB ASP A 84 -12.003 3.146 1.298 1.00 0.00 C ATOM 329 CG ASP A 84 -12.448 3.945 2.507 1.00 0.00 C ATOM 330 OD1 ASP A 84 -11.694 4.844 2.933 1.00 0.00 O ATOM 331 OD2 ASP A 84 -13.550 3.671 3.027 1.00 0.00 O ATOM 0 H ASP A 84 -11.474 1.944 3.387 1.00 0.00 H new ATOM 0 HA ASP A 84 -10.558 1.635 0.803 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -11.926 3.809 0.436 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -12.762 2.400 1.060 1.00 0.00 H new ATOM 336 N PHE A 85 -9.370 3.893 0.061 1.00 0.00 N ATOM 337 CA PHE A 85 -8.315 4.839 -0.283 1.00 0.00 C ATOM 338 C PHE A 85 -8.875 6.252 -0.420 1.00 0.00 C ATOM 339 O PHE A 85 -9.909 6.464 -1.054 1.00 0.00 O ATOM 340 CB PHE A 85 -7.631 4.421 -1.586 1.00 0.00 C ATOM 341 CG PHE A 85 -7.007 3.056 -1.525 1.00 0.00 C ATOM 342 CD1 PHE A 85 -5.942 2.805 -0.676 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.486 2.025 -2.317 1.00 0.00 C ATOM 344 CE1 PHE A 85 -5.365 1.550 -0.616 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.914 0.768 -2.261 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.851 0.531 -1.411 1.00 0.00 C ATOM 0 H PHE A 85 -9.968 3.625 -0.721 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.581 4.835 0.522 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -8.363 4.441 -2.394 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -6.862 5.152 -1.834 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.558 3.599 -0.053 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -8.315 2.205 -2.985 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.536 1.367 0.051 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -7.298 -0.028 -2.881 1.00 0.00 H new ATOM 0 HZ PHE A 85 -5.401 -0.450 -1.368 1.00 0.00 H new ATOM 356 N LYS A 86 -8.185 7.216 0.180 1.00 0.00 N ATOM 357 CA LYS A 86 -8.611 8.610 0.126 1.00 0.00 C ATOM 358 C LYS A 86 -7.494 9.500 -0.409 1.00 0.00 C ATOM 359 O LYS A 86 -6.308 9.192 -0.283 1.00 0.00 O ATOM 360 CB LYS A 86 -9.038 9.088 1.515 1.00 0.00 C ATOM 361 CG LYS A 86 -7.937 8.988 2.557 1.00 0.00 C ATOM 362 CD LYS A 86 -8.408 9.483 3.915 1.00 0.00 C ATOM 363 CE LYS A 86 -9.272 8.446 4.617 1.00 0.00 C ATOM 364 NZ LYS A 86 -9.481 8.780 6.053 1.00 0.00 N ATOM 0 H LYS A 86 -7.328 7.058 0.710 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.462 8.678 -0.552 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -9.370 10.124 1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -9.894 8.500 1.845 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -7.607 7.953 2.641 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -7.075 9.572 2.234 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -7.545 9.720 4.537 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -8.974 10.406 3.791 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -10.237 8.378 4.116 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -8.801 7.466 4.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -9.987 8.001 6.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -8.560 8.920 6.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -10.042 9.652 6.128 1.00 0.00 H new ATOM 378 N PRO A 87 -7.878 10.631 -1.020 1.00 0.00 N ATOM 379 CA PRO A 87 -6.923 11.589 -1.584 1.00 0.00 C ATOM 380 C PRO A 87 -6.133 12.324 -0.506 1.00 0.00 C ATOM 381 O PRO A 87 -5.010 12.769 -0.741 1.00 0.00 O ATOM 382 CB PRO A 87 -7.815 12.567 -2.353 1.00 0.00 C ATOM 383 CG PRO A 87 -9.140 12.482 -1.678 1.00 0.00 C ATOM 384 CD PRO A 87 -9.274 11.061 -1.206 1.00 0.00 C ATOM 0 HA PRO A 87 -6.171 11.099 -2.202 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.416 13.581 -2.315 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -7.888 12.292 -3.405 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.197 13.178 -0.841 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -9.945 12.743 -2.365 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.841 10.998 -0.277 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -9.791 10.441 -1.938 1.00 0.00 H new ATOM 392 N ARG A 88 -6.728 12.446 0.676 1.00 0.00 N ATOM 393 CA ARG A 88 -6.079 13.128 1.791 1.00 0.00 C ATOM 394 C ARG A 88 -4.731 12.488 2.109 1.00 0.00 C ATOM 395 O ARG A 88 -3.802 13.163 2.554 1.00 0.00 O ATOM 396 CB ARG A 88 -6.977 13.094 3.029 1.00 0.00 C ATOM 397 CG ARG A 88 -8.118 14.097 2.982 1.00 0.00 C ATOM 398 CD ARG A 88 -8.751 14.285 4.352 1.00 0.00 C ATOM 399 NE ARG A 88 -9.598 13.155 4.723 1.00 0.00 N ATOM 400 CZ ARG A 88 -10.249 13.073 5.879 1.00 0.00 C ATOM 401 NH1 ARG A 88 -10.150 14.050 6.770 1.00 0.00 N ATOM 402 NH2 ARG A 88 -11.001 12.013 6.144 1.00 0.00 N ATOM 0 H ARG A 88 -7.657 12.082 0.887 1.00 0.00 H new ATOM 0 HA ARG A 88 -5.910 14.165 1.502 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -7.390 12.092 3.140 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -6.370 13.288 3.913 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -7.747 15.055 2.617 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -8.874 13.757 2.274 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -7.967 14.411 5.099 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -9.345 15.199 4.355 1.00 0.00 H new ATOM 0 HE ARG A 88 -9.695 12.387 4.059 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -9.573 14.867 6.569 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -10.651 13.985 7.656 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -11.080 11.260 5.460 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -11.500 11.951 7.031 1.00 0.00 H new ATOM 416 N ASP A 89 -4.632 11.184 1.878 1.00 0.00 N ATOM 417 CA ASP A 89 -3.397 10.453 2.139 1.00 0.00 C ATOM 418 C ASP A 89 -2.820 9.883 0.847 1.00 0.00 C ATOM 419 O ASP A 89 -3.384 8.962 0.257 1.00 0.00 O ATOM 420 CB ASP A 89 -3.650 9.325 3.141 1.00 0.00 C ATOM 421 CG ASP A 89 -3.616 9.808 4.577 1.00 0.00 C ATOM 422 OD1 ASP A 89 -4.080 10.938 4.835 1.00 0.00 O ATOM 423 OD2 ASP A 89 -3.125 9.055 5.444 1.00 0.00 O ATOM 0 H ASP A 89 -5.392 10.611 1.511 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.673 11.149 2.563 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.620 8.872 2.936 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -2.899 8.547 3.005 1.00 0.00 H new ATOM 428 N GLU A 90 -1.692 10.437 0.414 1.00 0.00 N ATOM 429 CA GLU A 90 -1.040 9.985 -0.810 1.00 0.00 C ATOM 430 C GLU A 90 -1.188 8.475 -0.979 1.00 0.00 C ATOM 431 O GLU A 90 -1.108 7.720 -0.009 1.00 0.00 O ATOM 432 CB GLU A 90 0.442 10.364 -0.794 1.00 0.00 C ATOM 433 CG GLU A 90 1.013 10.647 -2.173 1.00 0.00 C ATOM 434 CD GLU A 90 0.059 11.439 -3.048 1.00 0.00 C ATOM 435 OE1 GLU A 90 -0.146 12.638 -2.768 1.00 0.00 O ATOM 436 OE2 GLU A 90 -0.481 10.858 -4.012 1.00 0.00 O ATOM 0 H GLU A 90 -1.211 11.199 0.892 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.525 10.477 -1.653 1.00 0.00 H new ATOM 0 HB2 GLU A 90 0.576 11.245 -0.167 1.00 0.00 H new ATOM 0 HB3 GLU A 90 1.010 9.556 -0.334 1.00 0.00 H new ATOM 0 HG2 GLU A 90 1.948 11.198 -2.069 1.00 0.00 H new ATOM 0 HG3 GLU A 90 1.252 9.704 -2.664 1.00 0.00 H new ATOM 443 N LEU A 91 -1.406 8.043 -2.216 1.00 0.00 N ATOM 444 CA LEU A 91 -1.567 6.624 -2.514 1.00 0.00 C ATOM 445 C LEU A 91 -0.491 6.147 -3.484 1.00 0.00 C ATOM 446 O LEU A 91 -0.373 6.657 -4.597 1.00 0.00 O ATOM 447 CB LEU A 91 -2.954 6.360 -3.102 1.00 0.00 C ATOM 448 CG LEU A 91 -4.123 7.050 -2.399 1.00 0.00 C ATOM 449 CD1 LEU A 91 -5.294 7.221 -3.355 1.00 0.00 C ATOM 450 CD2 LEU A 91 -4.547 6.261 -1.169 1.00 0.00 C ATOM 0 H LEU A 91 -1.475 8.655 -3.029 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.463 6.068 -1.582 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.949 6.672 -4.147 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -3.133 5.285 -3.091 1.00 0.00 H new ATOM 0 HG LEU A 91 -3.796 8.038 -2.076 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -6.117 7.714 -2.838 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -4.984 7.829 -4.205 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.621 6.243 -3.708 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -5.380 6.767 -0.681 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -4.856 5.259 -1.468 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -3.709 6.191 -0.475 1.00 0.00 H new ATOM 462 N GLY A 92 0.291 5.161 -3.054 1.00 0.00 N ATOM 463 CA GLY A 92 1.345 4.629 -3.897 1.00 0.00 C ATOM 464 C GLY A 92 0.905 3.402 -4.672 1.00 0.00 C ATOM 465 O GLY A 92 0.701 2.335 -4.093 1.00 0.00 O ATOM 0 H GLY A 92 0.213 4.722 -2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 92 1.670 5.399 -4.596 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.207 4.375 -3.279 1.00 0.00 H new ATOM 469 N ILE A 93 0.757 3.554 -5.983 1.00 0.00 N ATOM 470 CA ILE A 93 0.337 2.450 -6.837 1.00 0.00 C ATOM 471 C ILE A 93 1.537 1.642 -7.320 1.00 0.00 C ATOM 472 O ILE A 93 2.428 2.171 -7.984 1.00 0.00 O ATOM 473 CB ILE A 93 -0.454 2.953 -8.059 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.763 3.607 -7.613 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.729 1.806 -9.020 1.00 0.00 C ATOM 476 CD1 ILE A 93 -2.309 4.608 -8.607 1.00 0.00 C ATOM 0 H ILE A 93 0.922 4.431 -6.477 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.309 1.812 -6.234 1.00 0.00 H new ATOM 0 HB ILE A 93 0.145 3.701 -8.578 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -2.509 2.830 -7.445 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.603 4.107 -6.658 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.289 2.177 -9.879 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.216 1.381 -9.359 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -1.311 1.037 -8.512 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -3.238 5.031 -8.224 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -1.581 5.406 -8.757 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.502 4.109 -9.557 1.00 0.00 H new ATOM 488 N CYS A 94 1.551 0.357 -6.983 1.00 0.00 N ATOM 489 CA CYS A 94 2.641 -0.526 -7.382 1.00 0.00 C ATOM 490 C CYS A 94 2.468 -0.984 -8.827 1.00 0.00 C ATOM 491 O CYS A 94 1.386 -0.895 -9.407 1.00 0.00 O ATOM 492 CB CYS A 94 2.709 -1.740 -6.454 1.00 0.00 C ATOM 493 SG CYS A 94 3.805 -1.522 -5.033 1.00 0.00 S ATOM 0 H CYS A 94 0.820 -0.096 -6.435 1.00 0.00 H new ATOM 0 HA CYS A 94 3.574 0.032 -7.306 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.705 -1.965 -6.094 1.00 0.00 H new ATOM 0 HB3 CYS A 94 3.043 -2.604 -7.028 1.00 0.00 H new ATOM 0 HG CYS A 94 3.794 -2.600 -4.307 1.00 0.00 H new ATOM 499 N PRO A 95 3.559 -1.486 -9.424 1.00 0.00 N ATOM 500 CA PRO A 95 3.554 -1.967 -10.809 1.00 0.00 C ATOM 501 C PRO A 95 2.753 -3.254 -10.972 1.00 0.00 C ATOM 502 O PRO A 95 2.697 -3.829 -12.059 1.00 0.00 O ATOM 503 CB PRO A 95 5.035 -2.217 -11.103 1.00 0.00 C ATOM 504 CG PRO A 95 5.649 -2.471 -9.770 1.00 0.00 C ATOM 505 CD PRO A 95 4.883 -1.622 -8.793 1.00 0.00 C ATOM 0 HA PRO A 95 3.086 -1.253 -11.487 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.168 -3.070 -11.769 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.492 -1.357 -11.592 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.584 -3.526 -9.505 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.707 -2.207 -9.771 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.815 -2.098 -7.815 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.359 -0.653 -8.644 1.00 0.00 H new ATOM 513 N CYS A 96 2.134 -3.702 -9.885 1.00 0.00 N ATOM 514 CA CYS A 96 1.336 -4.922 -9.907 1.00 0.00 C ATOM 515 C CYS A 96 -0.155 -4.596 -9.899 1.00 0.00 C ATOM 516 O CYS A 96 -0.961 -5.338 -9.336 1.00 0.00 O ATOM 517 CB CYS A 96 1.683 -5.805 -8.706 1.00 0.00 C ATOM 518 SG CYS A 96 1.564 -4.955 -7.099 1.00 0.00 S ATOM 0 H CYS A 96 2.170 -3.238 -8.977 1.00 0.00 H new ATOM 0 HA CYS A 96 1.567 -5.462 -10.825 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.017 -6.668 -8.699 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.697 -6.186 -8.829 1.00 0.00 H new ATOM 0 HG CYS A 96 1.275 -5.819 -6.172 1.00 0.00 H new ATOM 523 N LYS A 97 -0.515 -3.483 -10.528 1.00 0.00 N ATOM 524 CA LYS A 97 -1.908 -3.059 -10.597 1.00 0.00 C ATOM 525 C LYS A 97 -2.529 -3.004 -9.204 1.00 0.00 C ATOM 526 O LYS A 97 -3.690 -3.369 -9.017 1.00 0.00 O ATOM 527 CB LYS A 97 -2.710 -4.011 -11.487 1.00 0.00 C ATOM 528 CG LYS A 97 -2.260 -4.011 -12.937 1.00 0.00 C ATOM 529 CD LYS A 97 -2.716 -2.757 -13.663 1.00 0.00 C ATOM 530 CE LYS A 97 -1.850 -2.471 -14.880 1.00 0.00 C ATOM 531 NZ LYS A 97 -2.409 -1.370 -15.713 1.00 0.00 N ATOM 0 H LYS A 97 0.139 -2.857 -10.998 1.00 0.00 H new ATOM 0 HA LYS A 97 -1.936 -2.059 -11.029 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.628 -5.023 -11.090 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.764 -3.736 -11.442 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -1.173 -4.083 -12.981 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -2.659 -4.890 -13.443 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -3.755 -2.872 -13.973 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -2.679 -1.907 -12.981 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -0.844 -2.206 -14.555 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -1.762 -3.374 -15.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -1.790 -1.206 -16.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -3.359 -1.633 -16.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -2.469 -0.501 -15.145 1.00 0.00 H new ATOM 545 N HIS A 98 -1.749 -2.544 -8.231 1.00 0.00 N ATOM 546 CA HIS A 98 -2.224 -2.439 -6.856 1.00 0.00 C ATOM 547 C HIS A 98 -1.875 -1.077 -6.263 1.00 0.00 C ATOM 548 O HIS A 98 -0.970 -0.394 -6.742 1.00 0.00 O ATOM 549 CB HIS A 98 -1.619 -3.551 -5.999 1.00 0.00 C ATOM 550 CG HIS A 98 -2.388 -4.835 -6.054 1.00 0.00 C ATOM 551 ND1 HIS A 98 -3.721 -5.068 -6.076 1.00 0.00 N flip ATOM 552 CD2 HIS A 98 -1.783 -6.074 -6.092 1.00 0.00 C flip ATOM 553 CE1 HIS A 98 -3.896 -6.430 -6.127 1.00 0.00 C flip ATOM 554 NE2 HIS A 98 -2.711 -7.013 -6.136 1.00 0.00 N flip ATOM 0 H HIS A 98 -0.786 -2.238 -8.369 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.309 -2.545 -6.863 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.596 -3.735 -6.327 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.566 -3.213 -4.964 1.00 0.00 H new ATOM 0 HD1 HIS A 98 -4.459 -4.364 -6.058 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -0.717 -6.249 -6.087 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -4.847 -6.940 -6.155 1.00 0.00 H new ATOM 562 N ALA A 99 -2.600 -0.688 -5.219 1.00 0.00 N ATOM 563 CA ALA A 99 -2.366 0.591 -4.561 1.00 0.00 C ATOM 564 C ALA A 99 -2.458 0.453 -3.045 1.00 0.00 C ATOM 565 O ALA A 99 -3.283 -0.302 -2.529 1.00 0.00 O ATOM 566 CB ALA A 99 -3.359 1.630 -5.059 1.00 0.00 C ATOM 0 H ALA A 99 -3.354 -1.241 -4.811 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.357 0.920 -4.809 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -3.173 2.580 -4.559 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -3.243 1.757 -6.135 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.374 1.298 -4.840 1.00 0.00 H new ATOM 572 N PHE A 100 -1.606 1.186 -2.336 1.00 0.00 N ATOM 573 CA PHE A 100 -1.591 1.144 -0.878 1.00 0.00 C ATOM 574 C PHE A 100 -1.137 2.481 -0.300 1.00 0.00 C ATOM 575 O PHE A 100 -0.556 3.309 -1.003 1.00 0.00 O ATOM 576 CB PHE A 100 -0.669 0.025 -0.389 1.00 0.00 C ATOM 577 CG PHE A 100 -0.950 -1.306 -1.027 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.920 -2.147 -0.505 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.245 -1.715 -2.147 1.00 0.00 C ATOM 580 CE1 PHE A 100 -2.182 -3.372 -1.090 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.503 -2.938 -2.736 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.472 -3.768 -2.206 1.00 0.00 C ATOM 0 H PHE A 100 -0.917 1.816 -2.747 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.606 0.946 -0.534 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.365 0.304 -0.590 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.769 -0.071 0.692 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.477 -1.842 0.368 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.515 -1.071 -2.564 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -2.941 -4.018 -0.675 1.00 0.00 H new ATOM 0 HE2 PHE A 100 0.052 -3.245 -3.610 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.674 -4.725 -2.664 1.00 0.00 H new ATOM 592 N HIS A 101 -1.407 2.686 0.985 1.00 0.00 N ATOM 593 CA HIS A 101 -1.027 3.923 1.659 1.00 0.00 C ATOM 594 C HIS A 101 0.491 4.037 1.769 1.00 0.00 C ATOM 595 O HIS A 101 1.169 3.082 2.149 1.00 0.00 O ATOM 596 CB HIS A 101 -1.657 3.985 3.050 1.00 0.00 C ATOM 597 CG HIS A 101 -3.152 4.064 3.028 1.00 0.00 C ATOM 598 ND1 HIS A 101 -3.961 3.241 3.782 1.00 0.00 N ATOM 599 CD2 HIS A 101 -3.985 4.878 2.337 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.227 3.544 3.555 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.269 4.534 2.682 1.00 0.00 N ATOM 0 H HIS A 101 -1.887 2.012 1.581 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.395 4.760 1.065 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.356 3.103 3.615 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.263 4.853 3.580 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.694 5.653 1.644 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.082 3.064 4.007 1.00 0.00 H new ATOM 0 HE2 HIS A 101 -6.117 4.972 2.322 1.00 0.00 H new ATOM 609 N ARG A 102 1.017 5.210 1.434 1.00 0.00 N ATOM 610 CA ARG A 102 2.454 5.448 1.493 1.00 0.00 C ATOM 611 C ARG A 102 3.063 4.793 2.730 1.00 0.00 C ATOM 612 O ARG A 102 4.096 4.129 2.649 1.00 0.00 O ATOM 613 CB ARG A 102 2.744 6.950 1.504 1.00 0.00 C ATOM 614 CG ARG A 102 2.825 7.564 0.116 1.00 0.00 C ATOM 615 CD ARG A 102 4.118 7.181 -0.588 1.00 0.00 C ATOM 616 NE ARG A 102 5.249 7.982 -0.130 1.00 0.00 N ATOM 617 CZ ARG A 102 6.391 8.092 -0.799 1.00 0.00 C ATOM 618 NH1 ARG A 102 6.553 7.455 -1.950 1.00 0.00 N ATOM 619 NH2 ARG A 102 7.375 8.840 -0.316 1.00 0.00 N ATOM 0 H ARG A 102 0.470 6.011 1.119 1.00 0.00 H new ATOM 0 HA ARG A 102 2.907 5.004 0.607 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.965 7.458 2.072 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.685 7.126 2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.974 7.234 -0.479 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.759 8.649 0.193 1.00 0.00 H new ATOM 0 HD2 ARG A 102 4.327 6.126 -0.413 1.00 0.00 H new ATOM 0 HD3 ARG A 102 3.996 7.308 -1.664 1.00 0.00 H new ATOM 0 HE ARG A 102 5.157 8.485 0.753 1.00 0.00 H new ATOM 0 HH11 ARG A 102 5.799 6.878 -2.324 1.00 0.00 H new ATOM 0 HH12 ARG A 102 7.431 7.541 -2.462 1.00 0.00 H new ATOM 0 HH21 ARG A 102 7.255 9.331 0.570 1.00 0.00 H new ATOM 0 HH22 ARG A 102 8.252 8.924 -0.831 1.00 0.00 H new ATOM 633 N LYS A 103 2.416 4.986 3.874 1.00 0.00 N ATOM 634 CA LYS A 103 2.892 4.415 5.129 1.00 0.00 C ATOM 635 C LYS A 103 2.680 2.904 5.153 1.00 0.00 C ATOM 636 O LYS A 103 3.639 2.133 5.139 1.00 0.00 O ATOM 637 CB LYS A 103 2.170 5.061 6.313 1.00 0.00 C ATOM 638 CG LYS A 103 2.645 6.471 6.620 1.00 0.00 C ATOM 639 CD LYS A 103 3.971 6.463 7.363 1.00 0.00 C ATOM 640 CE LYS A 103 4.110 7.678 8.267 1.00 0.00 C ATOM 641 NZ LYS A 103 5.147 7.473 9.316 1.00 0.00 N ATOM 0 H LYS A 103 1.560 5.534 3.958 1.00 0.00 H new ATOM 0 HA LYS A 103 3.960 4.616 5.210 1.00 0.00 H new ATOM 0 HB2 LYS A 103 1.100 5.084 6.106 1.00 0.00 H new ATOM 0 HB3 LYS A 103 2.311 4.439 7.197 1.00 0.00 H new ATOM 0 HG2 LYS A 103 2.751 7.031 5.691 1.00 0.00 H new ATOM 0 HG3 LYS A 103 1.894 6.987 7.219 1.00 0.00 H new ATOM 0 HD2 LYS A 103 4.050 5.554 7.959 1.00 0.00 H new ATOM 0 HD3 LYS A 103 4.791 6.446 6.645 1.00 0.00 H new ATOM 0 HE2 LYS A 103 4.369 8.550 7.666 1.00 0.00 H new ATOM 0 HE3 LYS A 103 3.151 7.890 8.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 5.211 8.323 9.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 4.888 6.656 9.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 6.067 7.296 8.865 1.00 0.00 H new ATOM 655 N CYS A 104 1.418 2.489 5.189 1.00 0.00 N ATOM 656 CA CYS A 104 1.080 1.071 5.214 1.00 0.00 C ATOM 657 C CYS A 104 2.085 0.258 4.403 1.00 0.00 C ATOM 658 O CYS A 104 2.594 -0.762 4.869 1.00 0.00 O ATOM 659 CB CYS A 104 -0.331 0.852 4.665 1.00 0.00 C ATOM 660 SG CYS A 104 -1.656 1.476 5.749 1.00 0.00 S ATOM 0 H CYS A 104 0.613 3.115 5.202 1.00 0.00 H new ATOM 0 HA CYS A 104 1.116 0.732 6.249 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.411 1.340 3.694 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.484 -0.215 4.500 1.00 0.00 H new ATOM 0 HG CYS A 104 -2.544 2.100 5.034 1.00 0.00 H new ATOM 665 N LEU A 105 2.365 0.716 3.189 1.00 0.00 N ATOM 666 CA LEU A 105 3.310 0.032 2.312 1.00 0.00 C ATOM 667 C LEU A 105 4.691 -0.044 2.953 1.00 0.00 C ATOM 668 O LEU A 105 5.181 -1.129 3.269 1.00 0.00 O ATOM 669 CB LEU A 105 3.398 0.751 0.965 1.00 0.00 C ATOM 670 CG LEU A 105 3.974 -0.064 -0.194 1.00 0.00 C ATOM 671 CD1 LEU A 105 3.015 -1.175 -0.593 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.273 0.838 -1.383 1.00 0.00 C ATOM 0 H LEU A 105 1.952 1.558 2.788 1.00 0.00 H new ATOM 0 HA LEU A 105 2.949 -0.984 2.151 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.398 1.084 0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 105 4.008 1.646 1.092 1.00 0.00 H new ATOM 0 HG LEU A 105 4.908 -0.519 0.135 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.441 -1.744 -1.419 1.00 0.00 H new ATOM 0 HD12 LEU A 105 2.851 -1.837 0.257 1.00 0.00 H new ATOM 0 HD13 LEU A 105 2.065 -0.741 -0.904 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.682 0.241 -2.198 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.354 1.322 -1.713 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.998 1.598 -1.090 1.00 0.00 H new ATOM 684 N ILE A 106 5.313 1.115 3.145 1.00 0.00 N ATOM 685 CA ILE A 106 6.637 1.179 3.752 1.00 0.00 C ATOM 686 C ILE A 106 6.763 0.186 4.902 1.00 0.00 C ATOM 687 O ILE A 106 7.624 -0.694 4.885 1.00 0.00 O ATOM 688 CB ILE A 106 6.948 2.595 4.274 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.900 3.607 3.128 1.00 0.00 C ATOM 690 CG2 ILE A 106 8.309 2.621 4.954 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.574 5.014 3.577 1.00 0.00 C ATOM 0 H ILE A 106 4.922 2.021 2.889 1.00 0.00 H new ATOM 0 HA ILE A 106 7.355 0.921 2.973 1.00 0.00 H new ATOM 0 HB ILE A 106 6.191 2.870 5.008 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.863 3.611 2.617 1.00 0.00 H new ATOM 0 HG13 ILE A 106 6.155 3.285 2.401 1.00 0.00 H new ATOM 0 HG21 ILE A 106 8.515 3.628 5.318 1.00 0.00 H new ATOM 0 HG22 ILE A 106 8.310 1.925 5.793 1.00 0.00 H new ATOM 0 HG23 ILE A 106 9.078 2.329 4.239 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.557 5.677 2.712 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.598 5.024 4.061 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.332 5.356 4.282 1.00 0.00 H new ATOM 703 N LYS A 107 5.899 0.332 5.900 1.00 0.00 N ATOM 704 CA LYS A 107 5.910 -0.553 7.059 1.00 0.00 C ATOM 705 C LYS A 107 5.815 -2.014 6.628 1.00 0.00 C ATOM 706 O LYS A 107 6.623 -2.846 7.041 1.00 0.00 O ATOM 707 CB LYS A 107 4.752 -0.212 7.999 1.00 0.00 C ATOM 708 CG LYS A 107 5.077 0.896 8.986 1.00 0.00 C ATOM 709 CD LYS A 107 5.793 0.357 10.213 1.00 0.00 C ATOM 710 CE LYS A 107 4.824 0.107 11.359 1.00 0.00 C ATOM 711 NZ LYS A 107 4.256 -1.268 11.315 1.00 0.00 N ATOM 0 H LYS A 107 5.181 1.056 5.930 1.00 0.00 H new ATOM 0 HA LYS A 107 6.853 -0.408 7.587 1.00 0.00 H new ATOM 0 HB2 LYS A 107 3.888 0.084 7.405 1.00 0.00 H new ATOM 0 HB3 LYS A 107 4.467 -1.108 8.551 1.00 0.00 H new ATOM 0 HG2 LYS A 107 5.701 1.646 8.500 1.00 0.00 H new ATOM 0 HG3 LYS A 107 4.157 1.395 9.290 1.00 0.00 H new ATOM 0 HD2 LYS A 107 6.305 -0.571 9.959 1.00 0.00 H new ATOM 0 HD3 LYS A 107 6.558 1.066 10.530 1.00 0.00 H new ATOM 0 HE2 LYS A 107 5.338 0.257 12.308 1.00 0.00 H new ATOM 0 HE3 LYS A 107 4.015 0.836 11.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 3.752 -1.464 12.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 3.594 -1.345 10.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 5.025 -1.958 11.194 1.00 0.00 H new ATOM 725 N TRP A 108 4.826 -2.317 5.796 1.00 0.00 N ATOM 726 CA TRP A 108 4.627 -3.677 5.309 1.00 0.00 C ATOM 727 C TRP A 108 5.918 -4.240 4.724 1.00 0.00 C ATOM 728 O TRP A 108 6.236 -5.415 4.912 1.00 0.00 O ATOM 729 CB TRP A 108 3.520 -3.706 4.254 1.00 0.00 C ATOM 730 CG TRP A 108 3.309 -5.063 3.651 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.764 -5.502 2.441 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.587 -6.155 4.231 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.369 -6.801 2.233 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.647 -7.225 3.317 1.00 0.00 C ATOM 735 CE3 TRP A 108 1.899 -6.334 5.434 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.042 -8.454 3.570 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.300 -7.554 5.683 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.375 -8.601 4.756 1.00 0.00 C ATOM 0 H TRP A 108 4.149 -1.640 5.444 1.00 0.00 H new ATOM 0 HA TRP A 108 4.331 -4.299 6.154 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.588 -3.368 4.707 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.764 -2.998 3.462 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.349 -4.914 1.749 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.579 -7.359 1.406 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.837 -5.533 6.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.097 -9.262 2.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 0.764 -7.703 6.609 1.00 0.00 H new ATOM 0 HH2 TRP A 108 0.897 -9.543 4.981 1.00 0.00 H new ATOM 749 N LEU A 109 6.659 -3.396 4.015 1.00 0.00 N ATOM 750 CA LEU A 109 7.917 -3.810 3.403 1.00 0.00 C ATOM 751 C LEU A 109 8.955 -4.149 4.468 1.00 0.00 C ATOM 752 O LEU A 109 9.708 -5.111 4.329 1.00 0.00 O ATOM 753 CB LEU A 109 8.450 -2.705 2.489 1.00 0.00 C ATOM 754 CG LEU A 109 7.553 -2.316 1.313 1.00 0.00 C ATOM 755 CD1 LEU A 109 8.084 -1.067 0.628 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.446 -3.466 0.322 1.00 0.00 C ATOM 0 H LEU A 109 6.411 -2.421 3.850 1.00 0.00 H new ATOM 0 HA LEU A 109 7.727 -4.704 2.809 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.629 -1.816 3.093 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.416 -3.022 2.094 1.00 0.00 H new ATOM 0 HG LEU A 109 6.556 -2.099 1.696 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.433 -0.805 -0.206 1.00 0.00 H new ATOM 0 HD12 LEU A 109 8.109 -0.243 1.341 1.00 0.00 H new ATOM 0 HD13 LEU A 109 9.091 -1.256 0.257 1.00 0.00 H new ATOM 0 HD21 LEU A 109 6.804 -3.172 -0.508 1.00 0.00 H new ATOM 0 HD22 LEU A 109 8.438 -3.714 -0.056 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.019 -4.337 0.820 1.00 0.00 H new ATOM 768 N GLU A 110 8.985 -3.353 5.533 1.00 0.00 N ATOM 769 CA GLU A 110 9.930 -3.571 6.622 1.00 0.00 C ATOM 770 C GLU A 110 10.006 -5.050 6.989 1.00 0.00 C ATOM 771 O GLU A 110 11.092 -5.613 7.122 1.00 0.00 O ATOM 772 CB GLU A 110 9.527 -2.749 7.848 1.00 0.00 C ATOM 773 CG GLU A 110 9.522 -1.250 7.602 1.00 0.00 C ATOM 774 CD GLU A 110 10.789 -0.766 6.924 1.00 0.00 C ATOM 775 OE1 GLU A 110 11.751 -0.422 7.643 1.00 0.00 O ATOM 776 OE2 GLU A 110 10.819 -0.731 5.676 1.00 0.00 O ATOM 0 H GLU A 110 8.367 -2.553 5.664 1.00 0.00 H new ATOM 0 HA GLU A 110 10.915 -3.248 6.285 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.533 -3.059 8.172 1.00 0.00 H new ATOM 0 HB3 GLU A 110 10.212 -2.972 8.666 1.00 0.00 H new ATOM 0 HG2 GLU A 110 8.662 -0.990 6.985 1.00 0.00 H new ATOM 0 HG3 GLU A 110 9.402 -0.730 8.552 1.00 0.00 H new ATOM 783 N VAL A 111 8.843 -5.673 7.151 1.00 0.00 N ATOM 784 CA VAL A 111 8.776 -7.087 7.502 1.00 0.00 C ATOM 785 C VAL A 111 8.622 -7.955 6.259 1.00 0.00 C ATOM 786 O VAL A 111 9.387 -8.897 6.048 1.00 0.00 O ATOM 787 CB VAL A 111 7.605 -7.372 8.462 1.00 0.00 C ATOM 788 CG1 VAL A 111 7.784 -6.607 9.764 1.00 0.00 C ATOM 789 CG2 VAL A 111 6.280 -7.019 7.804 1.00 0.00 C ATOM 0 H VAL A 111 7.935 -5.221 7.045 1.00 0.00 H new ATOM 0 HA VAL A 111 9.713 -7.334 8.000 1.00 0.00 H new ATOM 0 HB VAL A 111 7.597 -8.437 8.693 1.00 0.00 H new ATOM 0 HG11 VAL A 111 6.948 -6.821 10.429 1.00 0.00 H new ATOM 0 HG12 VAL A 111 8.715 -6.914 10.241 1.00 0.00 H new ATOM 0 HG13 VAL A 111 7.818 -5.538 9.556 1.00 0.00 H new ATOM 0 HG21 VAL A 111 5.464 -7.226 8.496 1.00 0.00 H new ATOM 0 HG22 VAL A 111 6.274 -5.961 7.543 1.00 0.00 H new ATOM 0 HG23 VAL A 111 6.151 -7.616 6.901 1.00 0.00 H new ATOM 799 N ARG A 112 7.629 -7.632 5.437 1.00 0.00 N ATOM 800 CA ARG A 112 7.374 -8.384 4.214 1.00 0.00 C ATOM 801 C ARG A 112 7.602 -7.511 2.983 1.00 0.00 C ATOM 802 O ARG A 112 6.777 -6.660 2.650 1.00 0.00 O ATOM 803 CB ARG A 112 5.944 -8.925 4.211 1.00 0.00 C ATOM 804 CG ARG A 112 5.805 -10.283 4.879 1.00 0.00 C ATOM 805 CD ARG A 112 4.373 -10.543 5.321 1.00 0.00 C ATOM 806 NE ARG A 112 4.309 -11.463 6.454 1.00 0.00 N ATOM 807 CZ ARG A 112 3.302 -11.492 7.320 1.00 0.00 C ATOM 808 NH1 ARG A 112 2.281 -10.658 7.183 1.00 0.00 N ATOM 809 NH2 ARG A 112 3.315 -12.358 8.326 1.00 0.00 N ATOM 0 H ARG A 112 6.988 -6.855 5.596 1.00 0.00 H new ATOM 0 HA ARG A 112 8.071 -9.221 4.180 1.00 0.00 H new ATOM 0 HB2 ARG A 112 5.294 -8.212 4.718 1.00 0.00 H new ATOM 0 HB3 ARG A 112 5.595 -8.999 3.181 1.00 0.00 H new ATOM 0 HG2 ARG A 112 6.121 -11.064 4.187 1.00 0.00 H new ATOM 0 HG3 ARG A 112 6.468 -10.335 5.742 1.00 0.00 H new ATOM 0 HD2 ARG A 112 3.900 -9.599 5.593 1.00 0.00 H new ATOM 0 HD3 ARG A 112 3.805 -10.955 4.487 1.00 0.00 H new ATOM 0 HE ARG A 112 5.079 -12.118 6.587 1.00 0.00 H new ATOM 0 HH11 ARG A 112 2.267 -9.991 6.411 1.00 0.00 H new ATOM 0 HH12 ARG A 112 1.509 -10.683 7.850 1.00 0.00 H new ATOM 0 HH21 ARG A 112 4.099 -13.002 8.435 1.00 0.00 H new ATOM 0 HH22 ARG A 112 2.541 -12.380 8.990 1.00 0.00 H new ATOM 823 N LYS A 113 8.727 -7.728 2.310 1.00 0.00 N ATOM 824 CA LYS A 113 9.064 -6.964 1.115 1.00 0.00 C ATOM 825 C LYS A 113 8.263 -7.452 -0.087 1.00 0.00 C ATOM 826 O LYS A 113 8.808 -7.639 -1.175 1.00 0.00 O ATOM 827 CB LYS A 113 10.562 -7.072 0.822 1.00 0.00 C ATOM 828 CG LYS A 113 11.429 -6.276 1.782 1.00 0.00 C ATOM 829 CD LYS A 113 12.896 -6.654 1.652 1.00 0.00 C ATOM 830 CE LYS A 113 13.782 -5.744 2.489 1.00 0.00 C ATOM 831 NZ LYS A 113 13.900 -4.384 1.892 1.00 0.00 N ATOM 0 H LYS A 113 9.421 -8.428 2.572 1.00 0.00 H new ATOM 0 HA LYS A 113 8.810 -5.920 1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 113 10.857 -8.120 0.864 1.00 0.00 H new ATOM 0 HB3 LYS A 113 10.750 -6.728 -0.195 1.00 0.00 H new ATOM 0 HG2 LYS A 113 11.308 -5.211 1.585 1.00 0.00 H new ATOM 0 HG3 LYS A 113 11.096 -6.451 2.805 1.00 0.00 H new ATOM 0 HD2 LYS A 113 13.036 -7.688 1.966 1.00 0.00 H new ATOM 0 HD3 LYS A 113 13.197 -6.595 0.606 1.00 0.00 H new ATOM 0 HE2 LYS A 113 13.373 -5.664 3.496 1.00 0.00 H new ATOM 0 HE3 LYS A 113 14.773 -6.187 2.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 14.615 -3.837 2.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 14.185 -4.466 0.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 12.982 -3.898 1.951 1.00 0.00 H new ATOM 845 N VAL A 114 6.965 -7.655 0.115 1.00 0.00 N ATOM 846 CA VAL A 114 6.088 -8.119 -0.953 1.00 0.00 C ATOM 847 C VAL A 114 4.730 -7.428 -0.889 1.00 0.00 C ATOM 848 O VAL A 114 4.459 -6.652 0.028 1.00 0.00 O ATOM 849 CB VAL A 114 5.879 -9.643 -0.886 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.199 -10.372 -1.091 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.244 -10.036 0.439 1.00 0.00 C ATOM 0 H VAL A 114 6.497 -7.505 1.009 1.00 0.00 H new ATOM 0 HA VAL A 114 6.577 -7.868 -1.894 1.00 0.00 H new ATOM 0 HB VAL A 114 5.201 -9.935 -1.688 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.032 -11.448 -1.040 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.609 -10.114 -2.067 1.00 0.00 H new ATOM 0 HG13 VAL A 114 7.902 -10.077 -0.312 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.104 -11.117 0.469 1.00 0.00 H new ATOM 0 HG22 VAL A 114 5.895 -9.732 1.259 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.278 -9.542 0.540 1.00 0.00 H new ATOM 861 N CYS A 115 3.880 -7.715 -1.868 1.00 0.00 N ATOM 862 CA CYS A 115 2.549 -7.122 -1.924 1.00 0.00 C ATOM 863 C CYS A 115 1.551 -7.948 -1.118 1.00 0.00 C ATOM 864 O CYS A 115 1.406 -9.155 -1.313 1.00 0.00 O ATOM 865 CB CYS A 115 2.079 -7.008 -3.376 1.00 0.00 C ATOM 866 SG CYS A 115 0.677 -5.870 -3.617 1.00 0.00 S ATOM 0 H CYS A 115 4.089 -8.355 -2.634 1.00 0.00 H new ATOM 0 HA CYS A 115 2.604 -6.125 -1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 115 2.914 -6.674 -3.992 1.00 0.00 H new ATOM 0 HB3 CYS A 115 1.795 -7.998 -3.734 1.00 0.00 H new ATOM 0 HG CYS A 115 0.884 -4.778 -2.943 1.00 0.00 H new ATOM 871 N PRO A 116 0.846 -7.284 -0.190 1.00 0.00 N ATOM 872 CA PRO A 116 -0.151 -7.936 0.663 1.00 0.00 C ATOM 873 C PRO A 116 -1.391 -8.363 -0.115 1.00 0.00 C ATOM 874 O PRO A 116 -2.383 -8.802 0.469 1.00 0.00 O ATOM 875 CB PRO A 116 -0.507 -6.853 1.684 1.00 0.00 C ATOM 876 CG PRO A 116 -0.207 -5.568 0.993 1.00 0.00 C ATOM 877 CD PRO A 116 0.967 -5.844 0.096 1.00 0.00 C ATOM 0 HA PRO A 116 0.233 -8.853 1.110 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.556 -6.911 1.973 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.081 -6.959 2.595 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -1.066 -5.225 0.417 1.00 0.00 H new ATOM 0 HG3 PRO A 116 0.028 -4.784 1.713 1.00 0.00 H new ATOM 0 HD2 PRO A 116 0.925 -5.248 -0.816 1.00 0.00 H new ATOM 0 HD3 PRO A 116 1.912 -5.610 0.587 1.00 0.00 H new ATOM 885 N LEU A 117 -1.330 -8.230 -1.436 1.00 0.00 N ATOM 886 CA LEU A 117 -2.448 -8.603 -2.295 1.00 0.00 C ATOM 887 C LEU A 117 -2.055 -9.733 -3.241 1.00 0.00 C ATOM 888 O LEU A 117 -2.522 -10.864 -3.102 1.00 0.00 O ATOM 889 CB LEU A 117 -2.924 -7.392 -3.099 1.00 0.00 C ATOM 890 CG LEU A 117 -3.921 -6.469 -2.396 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.250 -5.272 -3.274 1.00 0.00 C ATOM 892 CD2 LEU A 117 -5.187 -7.230 -2.032 1.00 0.00 C ATOM 0 H LEU A 117 -0.518 -7.867 -1.935 1.00 0.00 H new ATOM 0 HA LEU A 117 -3.262 -8.953 -1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -2.051 -6.803 -3.382 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.380 -7.750 -4.022 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.464 -6.104 -1.476 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -4.961 -4.626 -2.758 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.338 -4.713 -3.484 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.688 -5.617 -4.211 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -5.885 -6.558 -1.533 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.648 -7.624 -2.938 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -4.937 -8.054 -1.364 1.00 0.00 H new ATOM 904 N CYS A 118 -1.192 -9.420 -4.202 1.00 0.00 N ATOM 905 CA CYS A 118 -0.734 -10.409 -5.170 1.00 0.00 C ATOM 906 C CYS A 118 0.384 -11.267 -4.584 1.00 0.00 C ATOM 907 O CYS A 118 0.632 -12.380 -5.045 1.00 0.00 O ATOM 908 CB CYS A 118 -0.247 -9.718 -6.445 1.00 0.00 C ATOM 909 SG CYS A 118 1.043 -8.463 -6.163 1.00 0.00 S ATOM 0 H CYS A 118 -0.796 -8.489 -4.331 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.575 -11.058 -5.415 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.139 -10.473 -7.130 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -1.097 -9.246 -6.937 1.00 0.00 H new ATOM 0 HG CYS A 118 0.601 -7.565 -5.333 1.00 0.00 H new ATOM 914 N ASN A 119 1.054 -10.740 -3.565 1.00 0.00 N ATOM 915 CA ASN A 119 2.146 -11.456 -2.916 1.00 0.00 C ATOM 916 C ASN A 119 3.287 -11.714 -3.896 1.00 0.00 C ATOM 917 O ASN A 119 3.796 -12.830 -3.992 1.00 0.00 O ATOM 918 CB ASN A 119 1.643 -12.782 -2.342 1.00 0.00 C ATOM 919 CG ASN A 119 1.020 -12.618 -0.969 1.00 0.00 C ATOM 920 OD1 ASN A 119 1.605 -12.000 -0.079 1.00 0.00 O ATOM 921 ND2 ASN A 119 -0.174 -13.173 -0.792 1.00 0.00 N ATOM 0 H ASN A 119 0.860 -9.820 -3.171 1.00 0.00 H new ATOM 0 HA ASN A 119 2.522 -10.834 -2.104 1.00 0.00 H new ATOM 0 HB2 ASN A 119 0.909 -13.214 -3.022 1.00 0.00 H new ATOM 0 HB3 ASN A 119 2.473 -13.486 -2.280 1.00 0.00 H new ATOM 0 HD21 ASN A 119 -0.643 -13.096 0.110 1.00 0.00 H new ATOM 0 HD22 ASN A 119 -0.621 -13.676 -1.558 1.00 0.00 H new ATOM 928 N MET A 120 3.683 -10.673 -4.622 1.00 0.00 N ATOM 929 CA MET A 120 4.764 -10.786 -5.593 1.00 0.00 C ATOM 930 C MET A 120 5.938 -9.893 -5.206 1.00 0.00 C ATOM 931 O MET A 120 5.768 -8.814 -4.638 1.00 0.00 O ATOM 932 CB MET A 120 4.264 -10.415 -6.991 1.00 0.00 C ATOM 933 CG MET A 120 3.188 -11.349 -7.519 1.00 0.00 C ATOM 934 SD MET A 120 2.391 -10.718 -9.009 1.00 0.00 S ATOM 935 CE MET A 120 3.523 -11.300 -10.270 1.00 0.00 C ATOM 0 H MET A 120 3.271 -9.742 -4.556 1.00 0.00 H new ATOM 0 HA MET A 120 5.105 -11.821 -5.600 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.872 -9.398 -6.970 1.00 0.00 H new ATOM 0 HB3 MET A 120 5.107 -10.418 -7.682 1.00 0.00 H new ATOM 0 HG2 MET A 120 3.630 -12.322 -7.732 1.00 0.00 H new ATOM 0 HG3 MET A 120 2.435 -11.503 -6.746 1.00 0.00 H new ATOM 0 HE1 MET A 120 3.166 -10.988 -11.251 1.00 0.00 H new ATOM 0 HE2 MET A 120 4.513 -10.879 -10.093 1.00 0.00 H new ATOM 0 HE3 MET A 120 3.580 -12.388 -10.234 1.00 0.00 H new ATOM 945 N PRO A 121 7.160 -10.349 -5.520 1.00 0.00 N ATOM 946 CA PRO A 121 8.386 -9.606 -5.215 1.00 0.00 C ATOM 947 C PRO A 121 8.529 -8.350 -6.067 1.00 0.00 C ATOM 948 O PRO A 121 8.776 -8.428 -7.270 1.00 0.00 O ATOM 949 CB PRO A 121 9.498 -10.605 -5.544 1.00 0.00 C ATOM 950 CG PRO A 121 8.896 -11.523 -6.551 1.00 0.00 C ATOM 951 CD PRO A 121 7.438 -11.626 -6.199 1.00 0.00 C ATOM 0 HA PRO A 121 8.403 -9.253 -4.184 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.378 -10.101 -5.944 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.818 -11.148 -4.655 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.027 -11.134 -7.561 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.374 -12.502 -6.522 1.00 0.00 H new ATOM 0 HD2 PRO A 121 6.818 -11.752 -7.087 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.241 -12.478 -5.549 1.00 0.00 H new