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 158:sc= -1.35 USER MOD Set 1.2: A 98 HIS : no HE2:sc= -3.62! K(o=-6.5!,f=-5.8) USER MOD Set 1.3: A 115 CYS SG : rot 55:sc= -0.549 USER MOD Set 1.4: A 118 CYS SG : rot -54:sc= -1 USER MOD Set 2.1: A 78 CYS SG : rot 110:sc= 0.0849 USER MOD Set 2.2: A 81 CYS SG : rot -56:sc= -0.921 USER MOD Set 2.3: A 101 HIS : no HE2:sc= -0.644 K(o=-3.1,f=-3.7) USER MOD Set 2.4: A 103 LYS NZ :NH3+ 159:sc= -0.0535 (180deg=-0.353) USER MOD Set 2.5: A 104 CYS SG : rot -174:sc= -1.6 USER MOD Single : A 86 LYS NZ :NH3+ 156:sc= -0.141 (180deg=-0.633) USER MOD Single : A 94 CYS SG : rot 180:sc= -0.0181 USER MOD Single : A 97 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= -1.05! C(o=-1.1!,f=-1.6!) USER MOD Single : A 120 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -10.261 -1.137 -1.740 1.00 0.00 N ATOM 226 CA LEU A 77 -9.830 -0.741 -0.404 1.00 0.00 C ATOM 227 C LEU A 77 -8.455 -1.317 -0.082 1.00 0.00 C ATOM 228 O LEU A 77 -8.039 -2.320 -0.664 1.00 0.00 O ATOM 229 CB LEU A 77 -10.847 -1.206 0.640 1.00 0.00 C ATOM 230 CG LEU A 77 -12.297 -0.786 0.398 1.00 0.00 C ATOM 231 CD1 LEU A 77 -13.000 -1.787 -0.506 1.00 0.00 C ATOM 232 CD2 LEU A 77 -13.039 -0.645 1.719 1.00 0.00 C ATOM 0 HA LEU A 77 -9.763 0.347 -0.378 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.809 -2.294 0.695 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.537 -0.826 1.614 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.295 0.183 -0.100 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -14.031 -1.471 -0.667 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.483 -1.838 -1.464 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -12.991 -2.770 -0.036 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -14.069 -0.346 1.527 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -13.030 -1.600 2.245 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -12.549 0.111 2.332 1.00 0.00 H new ATOM 244 N CYS A 78 -7.755 -0.679 0.849 1.00 0.00 N ATOM 245 CA CYS A 78 -6.427 -1.128 1.250 1.00 0.00 C ATOM 246 C CYS A 78 -6.482 -2.537 1.832 1.00 0.00 C ATOM 247 O CYS A 78 -7.551 -3.030 2.191 1.00 0.00 O ATOM 248 CB CYS A 78 -5.828 -0.164 2.277 1.00 0.00 C ATOM 249 SG CYS A 78 -4.087 -0.504 2.689 1.00 0.00 S ATOM 0 H CYS A 78 -8.085 0.151 1.341 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.793 -1.144 0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -5.908 0.853 1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.422 -0.208 3.190 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.334 0.436 2.199 1.00 0.00 H new ATOM 254 N ALA A 79 -5.322 -3.180 1.921 1.00 0.00 N ATOM 255 CA ALA A 79 -5.238 -4.532 2.461 1.00 0.00 C ATOM 256 C ALA A 79 -4.548 -4.538 3.821 1.00 0.00 C ATOM 257 O ALA A 79 -4.922 -5.297 4.714 1.00 0.00 O ATOM 258 CB ALA A 79 -4.502 -5.443 1.489 1.00 0.00 C ATOM 0 H ALA A 79 -4.428 -2.787 1.626 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.253 -4.907 2.596 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.446 -6.449 1.904 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.038 -5.471 0.540 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.494 -5.062 1.325 1.00 0.00 H new ATOM 264 N VAL A 80 -3.538 -3.687 3.970 1.00 0.00 N ATOM 265 CA VAL A 80 -2.796 -3.594 5.222 1.00 0.00 C ATOM 266 C VAL A 80 -3.677 -3.059 6.345 1.00 0.00 C ATOM 267 O VAL A 80 -3.891 -3.731 7.355 1.00 0.00 O ATOM 268 CB VAL A 80 -1.561 -2.685 5.076 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.847 -2.535 6.410 1.00 0.00 C ATOM 270 CG2 VAL A 80 -0.618 -3.234 4.016 1.00 0.00 C ATOM 0 H VAL A 80 -3.215 -3.052 3.240 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.468 -4.603 5.471 1.00 0.00 H new ATOM 0 HB VAL A 80 -1.894 -1.697 4.757 1.00 0.00 H new ATOM 0 HG11 VAL A 80 0.023 -1.890 6.287 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.527 -2.093 7.139 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.525 -3.515 6.762 1.00 0.00 H new ATOM 0 HG21 VAL A 80 0.249 -2.579 3.926 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.290 -4.233 4.303 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.136 -3.283 3.058 1.00 0.00 H new ATOM 280 N CYS A 81 -4.186 -1.845 6.163 1.00 0.00 N ATOM 281 CA CYS A 81 -5.045 -1.218 7.161 1.00 0.00 C ATOM 282 C CYS A 81 -6.514 -1.520 6.880 1.00 0.00 C ATOM 283 O CYS A 81 -7.343 -1.528 7.792 1.00 0.00 O ATOM 284 CB CYS A 81 -4.818 0.295 7.181 1.00 0.00 C ATOM 285 SG CYS A 81 -5.486 1.166 5.727 1.00 0.00 S ATOM 0 H CYS A 81 -4.018 -1.276 5.333 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.788 -1.630 8.137 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.275 0.708 8.080 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.748 0.490 7.248 1.00 0.00 H new ATOM 0 HG CYS A 81 -4.991 0.645 4.644 1.00 0.00 H new ATOM 290 N LEU A 82 -6.830 -1.767 5.614 1.00 0.00 N ATOM 291 CA LEU A 82 -8.199 -2.070 5.212 1.00 0.00 C ATOM 292 C LEU A 82 -9.114 -0.873 5.451 1.00 0.00 C ATOM 293 O LEU A 82 -10.169 -1.001 6.071 1.00 0.00 O ATOM 294 CB LEU A 82 -8.720 -3.286 5.980 1.00 0.00 C ATOM 295 CG LEU A 82 -7.889 -4.564 5.858 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.038 -5.419 7.106 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.298 -5.349 4.620 1.00 0.00 C ATOM 0 H LEU A 82 -6.157 -1.763 4.848 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.197 -2.295 4.146 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.790 -3.021 7.035 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -9.732 -3.501 5.637 1.00 0.00 H new ATOM 0 HG LEU A 82 -6.840 -4.284 5.757 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -7.440 -6.324 7.001 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -7.696 -4.857 7.975 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.085 -5.690 7.238 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -7.697 -6.255 4.549 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.352 -5.618 4.691 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -8.139 -4.737 3.732 1.00 0.00 H new ATOM 309 N GLU A 83 -8.702 0.289 4.953 1.00 0.00 N ATOM 310 CA GLU A 83 -9.487 1.508 5.112 1.00 0.00 C ATOM 311 C GLU A 83 -9.731 2.177 3.762 1.00 0.00 C ATOM 312 O GLU A 83 -8.793 2.452 3.015 1.00 0.00 O ATOM 313 CB GLU A 83 -8.773 2.480 6.054 1.00 0.00 C ATOM 314 CG GLU A 83 -8.932 2.131 7.524 1.00 0.00 C ATOM 315 CD GLU A 83 -10.380 2.139 7.973 1.00 0.00 C ATOM 316 OE1 GLU A 83 -11.101 3.100 7.630 1.00 0.00 O ATOM 317 OE2 GLU A 83 -10.792 1.187 8.667 1.00 0.00 O ATOM 0 H GLU A 83 -7.831 0.412 4.437 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.451 1.237 5.543 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.712 2.499 5.807 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.158 3.486 5.884 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -8.504 1.145 7.708 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -8.365 2.842 8.125 1.00 0.00 H new ATOM 324 N ASP A 84 -10.999 2.435 3.458 1.00 0.00 N ATOM 325 CA ASP A 84 -11.368 3.071 2.199 1.00 0.00 C ATOM 326 C ASP A 84 -10.336 4.121 1.798 1.00 0.00 C ATOM 327 O ASP A 84 -10.197 5.153 2.454 1.00 0.00 O ATOM 328 CB ASP A 84 -12.751 3.716 2.316 1.00 0.00 C ATOM 329 CG ASP A 84 -13.723 2.861 3.104 1.00 0.00 C ATOM 330 OD1 ASP A 84 -13.566 2.771 4.340 1.00 0.00 O ATOM 331 OD2 ASP A 84 -14.641 2.281 2.486 1.00 0.00 O ATOM 0 H ASP A 84 -11.787 2.214 4.066 1.00 0.00 H new ATOM 0 HA ASP A 84 -11.397 2.303 1.426 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -12.655 4.689 2.797 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -13.152 3.892 1.318 1.00 0.00 H new ATOM 336 N PHE A 85 -9.614 3.850 0.716 1.00 0.00 N ATOM 337 CA PHE A 85 -8.593 4.769 0.228 1.00 0.00 C ATOM 338 C PHE A 85 -9.122 6.200 0.194 1.00 0.00 C ATOM 339 O PHE A 85 -10.271 6.442 -0.176 1.00 0.00 O ATOM 340 CB PHE A 85 -8.127 4.353 -1.169 1.00 0.00 C ATOM 341 CG PHE A 85 -7.255 3.130 -1.170 1.00 0.00 C ATOM 342 CD1 PHE A 85 -6.125 3.068 -0.371 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.565 2.042 -1.970 1.00 0.00 C ATOM 344 CE1 PHE A 85 -5.320 1.944 -0.369 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.764 0.915 -1.972 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.640 0.867 -1.171 1.00 0.00 C ATOM 0 H PHE A 85 -9.717 3.001 0.160 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.746 4.729 0.913 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -9.000 4.167 -1.794 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -7.580 5.180 -1.622 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.870 3.908 0.258 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -8.442 2.075 -2.599 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.442 1.909 0.259 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -7.017 0.073 -2.599 1.00 0.00 H new ATOM 0 HZ PHE A 85 -5.012 -0.012 -1.172 1.00 0.00 H new ATOM 356 N LYS A 86 -8.274 7.147 0.582 1.00 0.00 N ATOM 357 CA LYS A 86 -8.653 8.555 0.597 1.00 0.00 C ATOM 358 C LYS A 86 -7.639 9.399 -0.169 1.00 0.00 C ATOM 359 O LYS A 86 -6.439 9.123 -0.169 1.00 0.00 O ATOM 360 CB LYS A 86 -8.768 9.059 2.037 1.00 0.00 C ATOM 361 CG LYS A 86 -7.434 9.155 2.756 1.00 0.00 C ATOM 362 CD LYS A 86 -7.529 10.031 3.994 1.00 0.00 C ATOM 363 CE LYS A 86 -8.132 9.273 5.167 1.00 0.00 C ATOM 364 NZ LYS A 86 -7.294 8.110 5.566 1.00 0.00 N ATOM 0 H LYS A 86 -7.319 6.965 0.890 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.622 8.650 0.108 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -9.240 10.041 2.033 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -9.425 8.392 2.595 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -7.100 8.157 3.040 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -6.683 9.561 2.079 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -6.536 10.391 4.264 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -8.137 10.908 3.775 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -8.245 9.948 6.016 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -9.131 8.927 4.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -7.482 7.871 6.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -7.524 7.293 4.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -6.289 8.351 5.452 1.00 0.00 H new ATOM 378 N PRO A 87 -8.130 10.454 -0.837 1.00 0.00 N ATOM 379 CA PRO A 87 -7.283 11.361 -1.617 1.00 0.00 C ATOM 380 C PRO A 87 -6.381 12.216 -0.733 1.00 0.00 C ATOM 381 O PRO A 87 -5.210 12.430 -1.048 1.00 0.00 O ATOM 382 CB PRO A 87 -8.293 12.240 -2.359 1.00 0.00 C ATOM 383 CG PRO A 87 -9.517 12.208 -1.511 1.00 0.00 C ATOM 384 CD PRO A 87 -9.550 10.843 -0.881 1.00 0.00 C ATOM 0 HA PRO A 87 -6.604 10.819 -2.276 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.920 13.257 -2.478 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.494 11.855 -3.359 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.485 12.988 -0.750 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.411 12.383 -2.110 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.990 10.871 0.116 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -10.141 10.142 -1.471 1.00 0.00 H new ATOM 392 N ARG A 88 -6.933 12.700 0.375 1.00 0.00 N ATOM 393 CA ARG A 88 -6.178 13.532 1.304 1.00 0.00 C ATOM 394 C ARG A 88 -4.817 12.912 1.607 1.00 0.00 C ATOM 395 O ARG A 88 -3.819 13.619 1.748 1.00 0.00 O ATOM 396 CB ARG A 88 -6.963 13.725 2.603 1.00 0.00 C ATOM 397 CG ARG A 88 -7.973 14.859 2.541 1.00 0.00 C ATOM 398 CD ARG A 88 -9.186 14.480 1.705 1.00 0.00 C ATOM 399 NE ARG A 88 -10.133 15.585 1.582 1.00 0.00 N ATOM 400 CZ ARG A 88 -10.020 16.552 0.678 1.00 0.00 C ATOM 401 NH1 ARG A 88 -9.006 16.549 -0.177 1.00 0.00 N ATOM 402 NH2 ARG A 88 -10.922 17.523 0.628 1.00 0.00 N ATOM 0 H ARG A 88 -7.900 12.530 0.651 1.00 0.00 H new ATOM 0 HA ARG A 88 -6.019 14.503 0.836 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -7.484 12.798 2.844 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -6.263 13.917 3.416 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -8.292 15.119 3.550 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -7.501 15.746 2.118 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -8.860 14.170 0.712 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -9.685 13.624 2.158 1.00 0.00 H new ATOM 0 HE ARG A 88 -10.924 15.616 2.225 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -8.311 15.803 -0.141 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -8.921 17.292 -0.870 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -11.703 17.528 1.284 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -10.835 18.265 -0.066 1.00 0.00 H new ATOM 416 N ASP A 89 -4.785 11.588 1.705 1.00 0.00 N ATOM 417 CA ASP A 89 -3.547 10.872 1.991 1.00 0.00 C ATOM 418 C ASP A 89 -2.913 10.349 0.706 1.00 0.00 C ATOM 419 O ASP A 89 -3.605 9.838 -0.175 1.00 0.00 O ATOM 420 CB ASP A 89 -3.814 9.712 2.952 1.00 0.00 C ATOM 421 CG ASP A 89 -2.583 9.326 3.749 1.00 0.00 C ATOM 422 OD1 ASP A 89 -2.156 10.127 4.606 1.00 0.00 O ATOM 423 OD2 ASP A 89 -2.049 8.222 3.515 1.00 0.00 O ATOM 0 H ASP A 89 -5.602 10.988 1.591 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.853 11.569 2.460 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.615 9.989 3.637 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -4.163 8.848 2.386 1.00 0.00 H new ATOM 428 N GLU A 90 -1.594 10.481 0.606 1.00 0.00 N ATOM 429 CA GLU A 90 -0.868 10.023 -0.573 1.00 0.00 C ATOM 430 C GLU A 90 -0.983 8.510 -0.728 1.00 0.00 C ATOM 431 O GLU A 90 -0.912 7.766 0.251 1.00 0.00 O ATOM 432 CB GLU A 90 0.605 10.428 -0.481 1.00 0.00 C ATOM 433 CG GLU A 90 0.864 11.874 -0.866 1.00 0.00 C ATOM 434 CD GLU A 90 0.347 12.210 -2.251 1.00 0.00 C ATOM 435 OE1 GLU A 90 -0.854 12.529 -2.376 1.00 0.00 O ATOM 436 OE2 GLU A 90 1.144 12.155 -3.211 1.00 0.00 O ATOM 0 H GLU A 90 -1.007 10.901 1.327 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.313 10.495 -1.449 1.00 0.00 H new ATOM 0 HB2 GLU A 90 0.955 10.264 0.538 1.00 0.00 H new ATOM 0 HB3 GLU A 90 1.193 9.778 -1.129 1.00 0.00 H new ATOM 0 HG2 GLU A 90 0.391 12.531 -0.136 1.00 0.00 H new ATOM 0 HG3 GLU A 90 1.935 12.071 -0.824 1.00 0.00 H new ATOM 443 N LEU A 91 -1.161 8.060 -1.966 1.00 0.00 N ATOM 444 CA LEU A 91 -1.286 6.635 -2.251 1.00 0.00 C ATOM 445 C LEU A 91 -0.229 6.186 -3.255 1.00 0.00 C ATOM 446 O LEU A 91 -0.045 6.810 -4.299 1.00 0.00 O ATOM 447 CB LEU A 91 -2.683 6.324 -2.790 1.00 0.00 C ATOM 448 CG LEU A 91 -3.855 6.768 -1.914 1.00 0.00 C ATOM 449 CD1 LEU A 91 -5.173 6.580 -2.650 1.00 0.00 C ATOM 450 CD2 LEU A 91 -3.861 5.999 -0.601 1.00 0.00 C ATOM 0 H LEU A 91 -1.222 8.661 -2.788 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.132 6.088 -1.321 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.787 6.796 -3.767 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -2.759 5.248 -2.946 1.00 0.00 H new ATOM 0 HG LEU A 91 -3.735 7.828 -1.691 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -5.996 6.901 -2.011 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -5.168 7.176 -3.563 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.301 5.528 -2.904 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -4.702 6.328 0.010 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -3.956 4.932 -0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -2.930 6.185 -0.066 1.00 0.00 H new ATOM 462 N GLY A 92 0.462 5.097 -2.932 1.00 0.00 N ATOM 463 CA GLY A 92 1.490 4.581 -3.817 1.00 0.00 C ATOM 464 C GLY A 92 1.036 3.353 -4.580 1.00 0.00 C ATOM 465 O GLY A 92 0.801 2.299 -3.989 1.00 0.00 O ATOM 0 H GLY A 92 0.328 4.563 -2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 92 1.779 5.358 -4.525 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.377 4.335 -3.234 1.00 0.00 H new ATOM 469 N ILE A 93 0.911 3.488 -5.896 1.00 0.00 N ATOM 470 CA ILE A 93 0.481 2.380 -6.740 1.00 0.00 C ATOM 471 C ILE A 93 1.662 1.500 -7.135 1.00 0.00 C ATOM 472 O ILE A 93 2.526 1.913 -7.909 1.00 0.00 O ATOM 473 CB ILE A 93 -0.219 2.883 -8.016 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.495 3.647 -7.656 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.536 1.718 -8.941 1.00 0.00 C ATOM 476 CD1 ILE A 93 -2.504 2.815 -6.896 1.00 0.00 C ATOM 0 H ILE A 93 1.101 4.354 -6.401 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.227 1.793 -6.154 1.00 0.00 H new ATOM 0 HB ILE A 93 0.454 3.563 -8.538 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -1.230 4.518 -7.057 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.957 4.017 -8.571 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.031 2.090 -9.838 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.389 1.212 -9.219 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -1.194 1.015 -8.429 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -3.382 3.421 -6.675 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -2.798 1.957 -7.501 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.060 2.466 -5.964 1.00 0.00 H new ATOM 488 N CYS A 94 1.691 0.284 -6.600 1.00 0.00 N ATOM 489 CA CYS A 94 2.766 -0.656 -6.898 1.00 0.00 C ATOM 490 C CYS A 94 2.723 -1.086 -8.360 1.00 0.00 C ATOM 491 O CYS A 94 1.713 -0.935 -9.048 1.00 0.00 O ATOM 492 CB CYS A 94 2.664 -1.883 -5.990 1.00 0.00 C ATOM 493 SG CYS A 94 3.584 -1.732 -4.440 1.00 0.00 S ATOM 0 H CYS A 94 0.983 -0.074 -5.958 1.00 0.00 H new ATOM 0 HA CYS A 94 3.716 -0.154 -6.714 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.614 -2.066 -5.761 1.00 0.00 H new ATOM 0 HB3 CYS A 94 3.028 -2.755 -6.533 1.00 0.00 H new ATOM 0 HG CYS A 94 3.435 -2.817 -3.739 1.00 0.00 H new ATOM 499 N PRO A 95 3.845 -1.633 -8.850 1.00 0.00 N ATOM 500 CA PRO A 95 3.962 -2.095 -10.236 1.00 0.00 C ATOM 501 C PRO A 95 3.122 -3.339 -10.505 1.00 0.00 C ATOM 502 O PRO A 95 3.160 -3.901 -11.600 1.00 0.00 O ATOM 503 CB PRO A 95 5.452 -2.414 -10.380 1.00 0.00 C ATOM 504 CG PRO A 95 5.910 -2.716 -8.995 1.00 0.00 C ATOM 505 CD PRO A 95 5.088 -1.843 -8.087 1.00 0.00 C ATOM 0 HA PRO A 95 3.602 -1.350 -10.945 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.613 -3.263 -11.044 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.998 -1.571 -10.803 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.766 -3.770 -8.758 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.973 -2.506 -8.881 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.895 -2.328 -7.130 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.591 -0.901 -7.871 1.00 0.00 H new ATOM 513 N CYS A 96 2.363 -3.764 -9.500 1.00 0.00 N ATOM 514 CA CYS A 96 1.513 -4.941 -9.628 1.00 0.00 C ATOM 515 C CYS A 96 0.044 -4.542 -9.736 1.00 0.00 C ATOM 516 O CYS A 96 -0.844 -5.280 -9.308 1.00 0.00 O ATOM 517 CB CYS A 96 1.714 -5.872 -8.430 1.00 0.00 C ATOM 518 SG CYS A 96 1.506 -5.059 -6.813 1.00 0.00 S ATOM 0 H CYS A 96 2.320 -3.310 -8.588 1.00 0.00 H new ATOM 0 HA CYS A 96 1.796 -5.466 -10.540 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.007 -6.698 -8.503 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.714 -6.303 -8.482 1.00 0.00 H new ATOM 0 HG CYS A 96 1.228 -5.953 -5.911 1.00 0.00 H new ATOM 523 N LYS A 97 -0.204 -3.371 -10.312 1.00 0.00 N ATOM 524 CA LYS A 97 -1.564 -2.873 -10.479 1.00 0.00 C ATOM 525 C LYS A 97 -2.330 -2.931 -9.161 1.00 0.00 C ATOM 526 O LYS A 97 -3.493 -3.334 -9.125 1.00 0.00 O ATOM 527 CB LYS A 97 -2.300 -3.688 -11.545 1.00 0.00 C ATOM 528 CG LYS A 97 -1.738 -3.508 -12.944 1.00 0.00 C ATOM 529 CD LYS A 97 -2.355 -2.308 -13.643 1.00 0.00 C ATOM 530 CE LYS A 97 -3.783 -2.593 -14.083 1.00 0.00 C ATOM 531 NZ LYS A 97 -4.432 -1.389 -14.671 1.00 0.00 N ATOM 0 H LYS A 97 0.520 -2.749 -10.671 1.00 0.00 H new ATOM 0 HA LYS A 97 -1.507 -1.833 -10.800 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.256 -4.744 -11.278 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.352 -3.403 -11.546 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -0.657 -3.382 -12.889 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -1.925 -4.408 -13.531 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -2.344 -1.449 -12.972 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -1.752 -2.041 -14.511 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -3.783 -3.400 -14.816 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -4.365 -2.938 -13.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -5.404 -1.624 -14.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -4.455 -0.627 -13.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -3.892 -1.074 -15.502 1.00 0.00 H new ATOM 545 N HIS A 98 -1.672 -2.523 -8.081 1.00 0.00 N ATOM 546 CA HIS A 98 -2.293 -2.526 -6.761 1.00 0.00 C ATOM 547 C HIS A 98 -2.124 -1.172 -6.078 1.00 0.00 C ATOM 548 O HIS A 98 -1.125 -0.483 -6.282 1.00 0.00 O ATOM 549 CB HIS A 98 -1.686 -3.628 -5.892 1.00 0.00 C ATOM 550 CG HIS A 98 -2.401 -4.939 -6.000 1.00 0.00 C ATOM 551 ND1 HIS A 98 -1.747 -6.152 -6.035 1.00 0.00 N ATOM 552 CD2 HIS A 98 -3.722 -5.223 -6.080 1.00 0.00 C ATOM 553 CE1 HIS A 98 -2.635 -7.126 -6.134 1.00 0.00 C ATOM 554 NE2 HIS A 98 -3.841 -6.588 -6.162 1.00 0.00 N ATOM 0 H HIS A 98 -0.709 -2.186 -8.094 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.358 -2.719 -6.888 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.643 -3.768 -6.174 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.694 -3.304 -4.851 1.00 0.00 H new ATOM 0 HD1 HIS A 98 -0.736 -6.278 -5.991 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -4.532 -4.508 -6.079 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -2.412 -8.182 -6.184 1.00 0.00 H new ATOM 562 N ALA A 99 -3.109 -0.797 -5.268 1.00 0.00 N ATOM 563 CA ALA A 99 -3.069 0.474 -4.555 1.00 0.00 C ATOM 564 C ALA A 99 -2.792 0.261 -3.070 1.00 0.00 C ATOM 565 O ALA A 99 -3.333 -0.656 -2.453 1.00 0.00 O ATOM 566 CB ALA A 99 -4.376 1.228 -4.747 1.00 0.00 C ATOM 0 H ALA A 99 -3.944 -1.355 -5.089 1.00 0.00 H new ATOM 0 HA ALA A 99 -2.255 1.069 -4.968 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -4.332 2.175 -4.209 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -4.533 1.420 -5.808 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -5.201 0.630 -4.361 1.00 0.00 H new ATOM 572 N PHE A 100 -1.946 1.115 -2.503 1.00 0.00 N ATOM 573 CA PHE A 100 -1.596 1.019 -1.091 1.00 0.00 C ATOM 574 C PHE A 100 -1.262 2.394 -0.519 1.00 0.00 C ATOM 575 O PHE A 100 -0.895 3.312 -1.254 1.00 0.00 O ATOM 576 CB PHE A 100 -0.408 0.073 -0.901 1.00 0.00 C ATOM 577 CG PHE A 100 -0.712 -1.351 -1.268 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.506 -2.138 -0.450 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.203 -1.903 -2.433 1.00 0.00 C ATOM 580 CE1 PHE A 100 -1.788 -3.449 -0.785 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.481 -3.214 -2.774 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.274 -3.988 -1.948 1.00 0.00 C ATOM 0 H PHE A 100 -1.491 1.881 -3.000 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.458 0.621 -0.555 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.427 0.425 -1.506 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.086 0.111 0.140 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -1.910 -1.722 0.461 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.418 -1.303 -3.082 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -2.409 -4.051 -0.138 1.00 0.00 H new ATOM 0 HE2 PHE A 100 -0.079 -3.633 -3.685 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.491 -5.013 -2.212 1.00 0.00 H new ATOM 592 N HIS A 101 -1.392 2.529 0.797 1.00 0.00 N ATOM 593 CA HIS A 101 -1.104 3.791 1.468 1.00 0.00 C ATOM 594 C HIS A 101 0.400 3.994 1.623 1.00 0.00 C ATOM 595 O HIS A 101 1.121 3.080 2.025 1.00 0.00 O ATOM 596 CB HIS A 101 -1.779 3.829 2.840 1.00 0.00 C ATOM 597 CG HIS A 101 -3.263 4.016 2.772 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.163 3.014 3.070 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.005 5.098 2.439 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.393 3.471 2.922 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.325 4.734 2.540 1.00 0.00 N ATOM 0 H HIS A 101 -1.695 1.780 1.419 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.500 4.599 0.853 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.562 2.901 3.368 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.345 4.639 3.427 1.00 0.00 H new ATOM 0 HD1 HIS A 101 -3.917 2.067 3.360 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.629 6.068 2.148 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.300 2.908 3.085 1.00 0.00 H new ATOM 609 N ARG A 102 0.867 5.195 1.300 1.00 0.00 N ATOM 610 CA ARG A 102 2.285 5.517 1.401 1.00 0.00 C ATOM 611 C ARG A 102 2.876 4.969 2.697 1.00 0.00 C ATOM 612 O ARG A 102 4.040 4.571 2.743 1.00 0.00 O ATOM 613 CB ARG A 102 2.493 7.031 1.332 1.00 0.00 C ATOM 614 CG ARG A 102 2.691 7.555 -0.081 1.00 0.00 C ATOM 615 CD ARG A 102 4.077 7.222 -0.609 1.00 0.00 C ATOM 616 NE ARG A 102 4.153 5.858 -1.125 1.00 0.00 N ATOM 617 CZ ARG A 102 5.260 5.124 -1.103 1.00 0.00 C ATOM 618 NH1 ARG A 102 6.379 5.621 -0.593 1.00 0.00 N ATOM 619 NH2 ARG A 102 5.250 3.890 -1.592 1.00 0.00 N ATOM 0 H ARG A 102 0.283 5.962 0.966 1.00 0.00 H new ATOM 0 HA ARG A 102 2.799 5.049 0.561 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.631 7.528 1.777 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.361 7.298 1.934 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.936 7.124 -0.739 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.545 8.635 -0.093 1.00 0.00 H new ATOM 0 HD2 ARG A 102 4.342 7.924 -1.400 1.00 0.00 H new ATOM 0 HD3 ARG A 102 4.809 7.349 0.189 1.00 0.00 H new ATOM 0 HE ARG A 102 3.310 5.446 -1.524 1.00 0.00 H new ATOM 0 HH11 ARG A 102 6.391 6.569 -0.216 1.00 0.00 H new ATOM 0 HH12 ARG A 102 7.228 5.055 -0.577 1.00 0.00 H new ATOM 0 HH21 ARG A 102 4.392 3.504 -1.985 1.00 0.00 H new ATOM 0 HH22 ARG A 102 6.101 3.328 -1.574 1.00 0.00 H new ATOM 633 N LYS A 103 2.065 4.953 3.750 1.00 0.00 N ATOM 634 CA LYS A 103 2.505 4.455 5.047 1.00 0.00 C ATOM 635 C LYS A 103 2.376 2.936 5.119 1.00 0.00 C ATOM 636 O LYS A 103 3.348 2.233 5.396 1.00 0.00 O ATOM 637 CB LYS A 103 1.688 5.100 6.169 1.00 0.00 C ATOM 638 CG LYS A 103 0.195 4.845 6.058 1.00 0.00 C ATOM 639 CD LYS A 103 -0.609 5.921 6.769 1.00 0.00 C ATOM 640 CE LYS A 103 -2.043 5.476 7.011 1.00 0.00 C ATOM 641 NZ LYS A 103 -2.120 4.356 7.989 1.00 0.00 N ATOM 0 H LYS A 103 1.099 5.280 3.730 1.00 0.00 H new ATOM 0 HA LYS A 103 3.555 4.720 5.172 1.00 0.00 H new ATOM 0 HB2 LYS A 103 2.042 4.722 7.128 1.00 0.00 H new ATOM 0 HB3 LYS A 103 1.866 6.175 6.164 1.00 0.00 H new ATOM 0 HG2 LYS A 103 -0.092 4.810 5.007 1.00 0.00 H new ATOM 0 HG3 LYS A 103 -0.041 3.871 6.486 1.00 0.00 H new ATOM 0 HD2 LYS A 103 -0.136 6.161 7.721 1.00 0.00 H new ATOM 0 HD3 LYS A 103 -0.606 6.833 6.172 1.00 0.00 H new ATOM 0 HE2 LYS A 103 -2.628 6.319 7.378 1.00 0.00 H new ATOM 0 HE3 LYS A 103 -2.491 5.165 6.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 -3.077 4.315 8.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 -1.910 3.459 7.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 -1.428 4.511 8.749 1.00 0.00 H new ATOM 655 N CYS A 104 1.171 2.437 4.867 1.00 0.00 N ATOM 656 CA CYS A 104 0.914 1.002 4.902 1.00 0.00 C ATOM 657 C CYS A 104 2.002 0.237 4.154 1.00 0.00 C ATOM 658 O CYS A 104 2.630 -0.668 4.705 1.00 0.00 O ATOM 659 CB CYS A 104 -0.454 0.693 4.291 1.00 0.00 C ATOM 660 SG CYS A 104 -1.863 1.226 5.315 1.00 0.00 S ATOM 0 H CYS A 104 0.356 3.005 4.636 1.00 0.00 H new ATOM 0 HA CYS A 104 0.920 0.682 5.944 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.523 1.177 3.317 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.529 -0.381 4.119 1.00 0.00 H new ATOM 0 HG CYS A 104 -2.971 0.809 4.779 1.00 0.00 H new ATOM 665 N LEU A 105 2.220 0.606 2.897 1.00 0.00 N ATOM 666 CA LEU A 105 3.232 -0.044 2.073 1.00 0.00 C ATOM 667 C LEU A 105 4.582 -0.064 2.783 1.00 0.00 C ATOM 668 O LEU A 105 5.194 -1.120 2.946 1.00 0.00 O ATOM 669 CB LEU A 105 3.361 0.672 0.728 1.00 0.00 C ATOM 670 CG LEU A 105 4.111 -0.086 -0.368 1.00 0.00 C ATOM 671 CD1 LEU A 105 3.360 -1.352 -0.752 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.320 0.803 -1.585 1.00 0.00 C ATOM 0 H LEU A 105 1.709 1.353 2.426 1.00 0.00 H new ATOM 0 HA LEU A 105 2.918 -1.073 1.900 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.359 0.900 0.363 1.00 0.00 H new ATOM 0 HB3 LEU A 105 3.865 1.624 0.893 1.00 0.00 H new ATOM 0 HG LEU A 105 5.089 -0.372 0.019 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.909 -1.878 -1.533 1.00 0.00 H new ATOM 0 HD12 LEU A 105 3.264 -1.997 0.121 1.00 0.00 H new ATOM 0 HD13 LEU A 105 2.368 -1.089 -1.120 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.855 0.247 -2.354 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.353 1.121 -1.974 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.902 1.679 -1.300 1.00 0.00 H new ATOM 684 N ILE A 106 5.040 1.110 3.204 1.00 0.00 N ATOM 685 CA ILE A 106 6.316 1.227 3.899 1.00 0.00 C ATOM 686 C ILE A 106 6.373 0.296 5.105 1.00 0.00 C ATOM 687 O ILE A 106 7.319 -0.475 5.264 1.00 0.00 O ATOM 688 CB ILE A 106 6.571 2.672 4.368 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.644 3.616 3.166 1.00 0.00 C ATOM 690 CG2 ILE A 106 7.853 2.745 5.184 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.477 5.074 3.533 1.00 0.00 C ATOM 0 H ILE A 106 4.547 1.994 3.076 1.00 0.00 H new ATOM 0 HA ILE A 106 7.090 0.942 3.187 1.00 0.00 H new ATOM 0 HB ILE A 106 5.741 2.985 5.002 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.604 3.483 2.667 1.00 0.00 H new ATOM 0 HG13 ILE A 106 5.871 3.339 2.449 1.00 0.00 H new ATOM 0 HG21 ILE A 106 8.020 3.772 5.508 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.766 2.098 6.057 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.693 2.417 4.572 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.540 5.685 2.633 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.506 5.221 4.005 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.265 5.367 4.226 1.00 0.00 H new ATOM 703 N LYS A 107 5.352 0.370 5.952 1.00 0.00 N ATOM 704 CA LYS A 107 5.282 -0.468 7.142 1.00 0.00 C ATOM 705 C LYS A 107 5.342 -1.946 6.771 1.00 0.00 C ATOM 706 O LYS A 107 6.063 -2.723 7.397 1.00 0.00 O ATOM 707 CB LYS A 107 3.996 -0.179 7.920 1.00 0.00 C ATOM 708 CG LYS A 107 4.094 -0.503 9.400 1.00 0.00 C ATOM 709 CD LYS A 107 4.719 0.640 10.182 1.00 0.00 C ATOM 710 CE LYS A 107 4.737 0.351 11.675 1.00 0.00 C ATOM 711 NZ LYS A 107 5.934 -0.440 12.072 1.00 0.00 N ATOM 0 H LYS A 107 4.561 1.003 5.836 1.00 0.00 H new ATOM 0 HA LYS A 107 6.141 -0.234 7.771 1.00 0.00 H new ATOM 0 HB2 LYS A 107 3.740 0.874 7.804 1.00 0.00 H new ATOM 0 HB3 LYS A 107 3.180 -0.756 7.484 1.00 0.00 H new ATOM 0 HG2 LYS A 107 3.100 -0.713 9.794 1.00 0.00 H new ATOM 0 HG3 LYS A 107 4.689 -1.406 9.537 1.00 0.00 H new ATOM 0 HD2 LYS A 107 5.737 0.808 9.831 1.00 0.00 H new ATOM 0 HD3 LYS A 107 4.161 1.558 9.995 1.00 0.00 H new ATOM 0 HE2 LYS A 107 4.723 1.291 12.227 1.00 0.00 H new ATOM 0 HE3 LYS A 107 3.834 -0.194 11.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 5.909 -0.616 13.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 5.934 -1.348 11.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 6.796 0.091 11.833 1.00 0.00 H new ATOM 725 N TRP A 108 4.583 -2.327 5.751 1.00 0.00 N ATOM 726 CA TRP A 108 4.552 -3.712 5.296 1.00 0.00 C ATOM 727 C TRP A 108 5.923 -4.151 4.795 1.00 0.00 C ATOM 728 O TRP A 108 6.493 -5.125 5.290 1.00 0.00 O ATOM 729 CB TRP A 108 3.512 -3.884 4.188 1.00 0.00 C ATOM 730 CG TRP A 108 3.423 -5.287 3.668 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.937 -5.760 2.495 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.781 -6.397 4.304 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.652 -7.098 2.363 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.945 -7.513 3.460 1.00 0.00 C ATOM 735 CE3 TRP A 108 2.085 -6.559 5.505 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.437 -8.769 3.779 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.581 -7.806 5.821 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.760 -8.898 4.961 1.00 0.00 C ATOM 0 H TRP A 108 3.980 -1.696 5.223 1.00 0.00 H new ATOM 0 HA TRP A 108 4.277 -4.340 6.143 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.535 -3.582 4.566 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.756 -3.214 3.364 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.487 -5.170 1.777 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.923 -7.687 1.575 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.944 -5.724 6.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.572 -9.612 3.117 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 1.040 -7.941 6.746 1.00 0.00 H new ATOM 0 HH2 TRP A 108 1.355 -9.861 5.237 1.00 0.00 H new ATOM 749 N LEU A 109 6.448 -3.429 3.812 1.00 0.00 N ATOM 750 CA LEU A 109 7.755 -3.744 3.244 1.00 0.00 C ATOM 751 C LEU A 109 8.717 -4.226 4.326 1.00 0.00 C ATOM 752 O LEU A 109 9.380 -5.250 4.167 1.00 0.00 O ATOM 753 CB LEU A 109 8.335 -2.518 2.538 1.00 0.00 C ATOM 754 CG LEU A 109 7.611 -2.068 1.269 1.00 0.00 C ATOM 755 CD1 LEU A 109 7.978 -0.633 0.925 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.939 -2.997 0.109 1.00 0.00 C ATOM 0 H LEU A 109 5.989 -2.621 3.391 1.00 0.00 H new ATOM 0 HA LEU A 109 7.625 -4.546 2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.341 -1.687 3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.374 -2.728 2.284 1.00 0.00 H new ATOM 0 HG LEU A 109 6.537 -2.113 1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.453 -0.330 0.019 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.691 0.023 1.747 1.00 0.00 H new ATOM 0 HD13 LEU A 109 9.053 -0.561 0.762 1.00 0.00 H new ATOM 0 HD21 LEU A 109 7.415 -2.661 -0.786 1.00 0.00 H new ATOM 0 HD22 LEU A 109 9.013 -2.985 -0.074 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.624 -4.011 0.355 1.00 0.00 H new ATOM 768 N GLU A 110 8.784 -3.481 5.425 1.00 0.00 N ATOM 769 CA GLU A 110 9.664 -3.833 6.533 1.00 0.00 C ATOM 770 C GLU A 110 9.645 -5.338 6.785 1.00 0.00 C ATOM 771 O GLU A 110 10.677 -6.005 6.711 1.00 0.00 O ATOM 772 CB GLU A 110 9.247 -3.087 7.802 1.00 0.00 C ATOM 773 CG GLU A 110 9.711 -1.640 7.837 1.00 0.00 C ATOM 774 CD GLU A 110 8.984 -0.820 8.884 1.00 0.00 C ATOM 775 OE1 GLU A 110 9.110 -1.143 10.084 1.00 0.00 O ATOM 776 OE2 GLU A 110 8.288 0.145 8.504 1.00 0.00 O ATOM 0 H GLU A 110 8.240 -2.631 5.572 1.00 0.00 H new ATOM 0 HA GLU A 110 10.679 -3.539 6.265 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.161 -3.114 7.889 1.00 0.00 H new ATOM 0 HB3 GLU A 110 9.649 -3.610 8.670 1.00 0.00 H new ATOM 0 HG2 GLU A 110 10.782 -1.611 8.037 1.00 0.00 H new ATOM 0 HG3 GLU A 110 9.557 -1.189 6.857 1.00 0.00 H new ATOM 783 N VAL A 111 8.463 -5.867 7.085 1.00 0.00 N ATOM 784 CA VAL A 111 8.307 -7.293 7.349 1.00 0.00 C ATOM 785 C VAL A 111 8.671 -8.121 6.121 1.00 0.00 C ATOM 786 O VAL A 111 9.606 -8.921 6.155 1.00 0.00 O ATOM 787 CB VAL A 111 6.866 -7.631 7.774 1.00 0.00 C ATOM 788 CG1 VAL A 111 6.719 -9.125 8.019 1.00 0.00 C ATOM 789 CG2 VAL A 111 6.476 -6.838 9.012 1.00 0.00 C ATOM 0 H VAL A 111 7.599 -5.329 7.151 1.00 0.00 H new ATOM 0 HA VAL A 111 8.985 -7.540 8.165 1.00 0.00 H new ATOM 0 HB VAL A 111 6.191 -7.352 6.965 1.00 0.00 H new ATOM 0 HG11 VAL A 111 5.694 -9.346 8.318 1.00 0.00 H new ATOM 0 HG12 VAL A 111 6.955 -9.669 7.104 1.00 0.00 H new ATOM 0 HG13 VAL A 111 7.403 -9.433 8.810 1.00 0.00 H new ATOM 0 HG21 VAL A 111 5.455 -7.089 9.298 1.00 0.00 H new ATOM 0 HG22 VAL A 111 7.153 -7.084 9.830 1.00 0.00 H new ATOM 0 HG23 VAL A 111 6.540 -5.772 8.796 1.00 0.00 H new ATOM 799 N ARG A 112 7.927 -7.923 5.038 1.00 0.00 N ATOM 800 CA ARG A 112 8.171 -8.652 3.800 1.00 0.00 C ATOM 801 C ARG A 112 8.271 -7.695 2.616 1.00 0.00 C ATOM 802 O ARG A 112 7.509 -6.733 2.515 1.00 0.00 O ATOM 803 CB ARG A 112 7.055 -9.670 3.554 1.00 0.00 C ATOM 804 CG ARG A 112 7.322 -11.029 4.180 1.00 0.00 C ATOM 805 CD ARG A 112 6.220 -12.022 3.845 1.00 0.00 C ATOM 806 NE ARG A 112 6.254 -13.192 4.718 1.00 0.00 N ATOM 807 CZ ARG A 112 5.685 -13.231 5.918 1.00 0.00 C ATOM 808 NH1 ARG A 112 5.041 -12.170 6.384 1.00 0.00 N ATOM 809 NH2 ARG A 112 5.759 -14.333 6.654 1.00 0.00 N ATOM 0 H ARG A 112 7.150 -7.264 4.993 1.00 0.00 H new ATOM 0 HA ARG A 112 9.120 -9.180 3.900 1.00 0.00 H new ATOM 0 HB2 ARG A 112 6.120 -9.274 3.950 1.00 0.00 H new ATOM 0 HB3 ARG A 112 6.919 -9.795 2.480 1.00 0.00 H new ATOM 0 HG2 ARG A 112 8.279 -11.412 3.826 1.00 0.00 H new ATOM 0 HG3 ARG A 112 7.402 -10.923 5.262 1.00 0.00 H new ATOM 0 HD2 ARG A 112 5.251 -11.531 3.934 1.00 0.00 H new ATOM 0 HD3 ARG A 112 6.322 -12.341 2.808 1.00 0.00 H new ATOM 0 HE ARG A 112 6.741 -14.025 4.388 1.00 0.00 H new ATOM 0 HH11 ARG A 112 4.982 -11.322 5.821 1.00 0.00 H new ATOM 0 HH12 ARG A 112 4.605 -12.202 7.306 1.00 0.00 H new ATOM 0 HH21 ARG A 112 6.253 -15.151 6.299 1.00 0.00 H new ATOM 0 HH22 ARG A 112 5.322 -14.361 7.575 1.00 0.00 H new ATOM 823 N LYS A 113 9.215 -7.965 1.721 1.00 0.00 N ATOM 824 CA LYS A 113 9.416 -7.129 0.543 1.00 0.00 C ATOM 825 C LYS A 113 8.513 -7.578 -0.602 1.00 0.00 C ATOM 826 O LYS A 113 8.907 -7.538 -1.768 1.00 0.00 O ATOM 827 CB LYS A 113 10.880 -7.177 0.102 1.00 0.00 C ATOM 828 CG LYS A 113 11.281 -8.497 -0.535 1.00 0.00 C ATOM 829 CD LYS A 113 11.808 -9.478 0.499 1.00 0.00 C ATOM 830 CE LYS A 113 12.786 -10.466 -0.118 1.00 0.00 C ATOM 831 NZ LYS A 113 14.181 -9.944 -0.110 1.00 0.00 N ATOM 0 H LYS A 113 9.854 -8.757 1.789 1.00 0.00 H new ATOM 0 HA LYS A 113 9.157 -6.104 0.806 1.00 0.00 H new ATOM 0 HB2 LYS A 113 11.064 -6.370 -0.608 1.00 0.00 H new ATOM 0 HB3 LYS A 113 11.517 -6.992 0.967 1.00 0.00 H new ATOM 0 HG2 LYS A 113 10.422 -8.932 -1.045 1.00 0.00 H new ATOM 0 HG3 LYS A 113 12.045 -8.319 -1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 113 12.300 -8.931 1.303 1.00 0.00 H new ATOM 0 HD3 LYS A 113 10.975 -10.020 0.946 1.00 0.00 H new ATOM 0 HE2 LYS A 113 12.747 -11.407 0.431 1.00 0.00 H new ATOM 0 HE3 LYS A 113 12.485 -10.683 -1.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 14.817 -10.646 -0.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 14.224 -9.060 -0.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 14.478 -9.761 0.870 1.00 0.00 H new ATOM 845 N VAL A 114 7.301 -8.004 -0.262 1.00 0.00 N ATOM 846 CA VAL A 114 6.342 -8.457 -1.262 1.00 0.00 C ATOM 847 C VAL A 114 4.977 -7.813 -1.047 1.00 0.00 C ATOM 848 O VAL A 114 4.687 -7.292 0.030 1.00 0.00 O ATOM 849 CB VAL A 114 6.184 -9.989 -1.234 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.506 -10.668 -1.560 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.659 -10.446 0.118 1.00 0.00 C ATOM 0 H VAL A 114 6.960 -8.045 0.698 1.00 0.00 H new ATOM 0 HA VAL A 114 6.733 -8.156 -2.234 1.00 0.00 H new ATOM 0 HB VAL A 114 5.458 -10.276 -1.995 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.375 -11.750 -1.536 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.835 -10.365 -2.554 1.00 0.00 H new ATOM 0 HG13 VAL A 114 8.256 -10.377 -0.825 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.554 -11.531 0.120 1.00 0.00 H new ATOM 0 HG22 VAL A 114 6.358 -10.148 0.899 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.688 -9.987 0.305 1.00 0.00 H new ATOM 861 N CYS A 115 4.141 -7.852 -2.079 1.00 0.00 N ATOM 862 CA CYS A 115 2.806 -7.272 -2.005 1.00 0.00 C ATOM 863 C CYS A 115 1.877 -8.151 -1.171 1.00 0.00 C ATOM 864 O CYS A 115 1.743 -9.352 -1.405 1.00 0.00 O ATOM 865 CB CYS A 115 2.228 -7.088 -3.409 1.00 0.00 C ATOM 866 SG CYS A 115 0.653 -6.174 -3.451 1.00 0.00 S ATOM 0 H CYS A 115 4.365 -8.280 -2.977 1.00 0.00 H new ATOM 0 HA CYS A 115 2.886 -6.298 -1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 115 2.958 -6.562 -4.025 1.00 0.00 H new ATOM 0 HB3 CYS A 115 2.079 -8.069 -3.860 1.00 0.00 H new ATOM 0 HG CYS A 115 0.802 -5.025 -2.861 1.00 0.00 H new ATOM 871 N PRO A 116 1.219 -7.538 -0.176 1.00 0.00 N ATOM 872 CA PRO A 116 0.291 -8.245 0.712 1.00 0.00 C ATOM 873 C PRO A 116 -0.987 -8.668 -0.004 1.00 0.00 C ATOM 874 O PRO A 116 -1.926 -9.163 0.621 1.00 0.00 O ATOM 875 CB PRO A 116 -0.021 -7.210 1.796 1.00 0.00 C ATOM 876 CG PRO A 116 0.210 -5.893 1.139 1.00 0.00 C ATOM 877 CD PRO A 116 1.330 -6.109 0.160 1.00 0.00 C ATOM 0 HA PRO A 116 0.720 -9.170 1.097 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.049 -7.302 2.148 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.626 -7.338 2.664 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -0.690 -5.547 0.632 1.00 0.00 H new ATOM 0 HG3 PRO A 116 0.475 -5.132 1.873 1.00 0.00 H new ATOM 0 HD2 PRO A 116 1.219 -5.479 -0.723 1.00 0.00 H new ATOM 0 HD3 PRO A 116 2.299 -5.874 0.600 1.00 0.00 H new ATOM 885 N LEU A 117 -1.017 -8.471 -1.317 1.00 0.00 N ATOM 886 CA LEU A 117 -2.181 -8.833 -2.119 1.00 0.00 C ATOM 887 C LEU A 117 -1.844 -9.960 -3.090 1.00 0.00 C ATOM 888 O LEU A 117 -2.312 -11.088 -2.936 1.00 0.00 O ATOM 889 CB LEU A 117 -2.692 -7.615 -2.890 1.00 0.00 C ATOM 890 CG LEU A 117 -3.566 -6.639 -2.102 1.00 0.00 C ATOM 891 CD1 LEU A 117 -3.811 -5.372 -2.906 1.00 0.00 C ATOM 892 CD2 LEU A 117 -4.885 -7.294 -1.719 1.00 0.00 C ATOM 0 H LEU A 117 -0.249 -8.063 -1.849 1.00 0.00 H new ATOM 0 HA LEU A 117 -2.963 -9.182 -1.444 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -1.832 -7.069 -3.278 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.261 -7.967 -3.750 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.039 -6.367 -1.187 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -4.435 -4.690 -2.329 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -2.858 -4.892 -3.128 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.316 -5.625 -3.838 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -5.494 -6.585 -1.159 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.417 -7.596 -2.621 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -4.690 -8.171 -1.102 1.00 0.00 H new ATOM 904 N CYS A 118 -1.027 -9.647 -4.090 1.00 0.00 N ATOM 905 CA CYS A 118 -0.624 -10.633 -5.086 1.00 0.00 C ATOM 906 C CYS A 118 0.520 -11.497 -4.565 1.00 0.00 C ATOM 907 O CYS A 118 0.856 -12.522 -5.156 1.00 0.00 O ATOM 908 CB CYS A 118 -0.203 -9.937 -6.382 1.00 0.00 C ATOM 909 SG CYS A 118 1.025 -8.611 -6.149 1.00 0.00 S ATOM 0 H CYS A 118 -0.631 -8.718 -4.232 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.479 -11.278 -5.289 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.207 -10.681 -7.065 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -1.088 -9.518 -6.861 1.00 0.00 H new ATOM 0 HG CYS A 118 0.588 -7.765 -5.264 1.00 0.00 H new ATOM 914 N ASN A 119 1.114 -11.075 -3.453 1.00 0.00 N ATOM 915 CA ASN A 119 2.221 -11.810 -2.852 1.00 0.00 C ATOM 916 C ASN A 119 3.397 -11.908 -3.818 1.00 0.00 C ATOM 917 O ASN A 119 4.000 -12.970 -3.973 1.00 0.00 O ATOM 918 CB ASN A 119 1.766 -13.212 -2.441 1.00 0.00 C ATOM 919 CG ASN A 119 2.895 -14.038 -1.855 1.00 0.00 C ATOM 920 OD1 ASN A 119 3.816 -13.502 -1.238 1.00 0.00 O ATOM 921 ND2 ASN A 119 2.829 -15.350 -2.046 1.00 0.00 N ATOM 0 H ASN A 119 0.847 -10.228 -2.950 1.00 0.00 H new ATOM 0 HA ASN A 119 2.547 -11.266 -1.965 1.00 0.00 H new ATOM 0 HB2 ASN A 119 0.962 -13.130 -1.710 1.00 0.00 H new ATOM 0 HB3 ASN A 119 1.356 -13.727 -3.310 1.00 0.00 H new ATOM 0 HD21 ASN A 119 3.560 -15.957 -1.675 1.00 0.00 H new ATOM 0 HD22 ASN A 119 2.047 -15.751 -2.564 1.00 0.00 H new ATOM 928 N MET A 120 3.719 -10.793 -4.465 1.00 0.00 N ATOM 929 CA MET A 120 4.825 -10.753 -5.415 1.00 0.00 C ATOM 930 C MET A 120 5.810 -9.645 -5.056 1.00 0.00 C ATOM 931 O MET A 120 5.426 -8.527 -4.713 1.00 0.00 O ATOM 932 CB MET A 120 4.298 -10.542 -6.836 1.00 0.00 C ATOM 933 CG MET A 120 5.396 -10.404 -7.877 1.00 0.00 C ATOM 934 SD MET A 120 4.760 -9.946 -9.501 1.00 0.00 S ATOM 935 CE MET A 120 6.216 -9.208 -10.239 1.00 0.00 C ATOM 0 H MET A 120 3.230 -9.905 -4.349 1.00 0.00 H new ATOM 0 HA MET A 120 5.347 -11.709 -5.367 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.657 -11.381 -7.105 1.00 0.00 H new ATOM 0 HB3 MET A 120 3.676 -9.647 -6.855 1.00 0.00 H new ATOM 0 HG2 MET A 120 6.112 -9.652 -7.546 1.00 0.00 H new ATOM 0 HG3 MET A 120 5.937 -11.347 -7.956 1.00 0.00 H new ATOM 0 HE1 MET A 120 5.982 -8.874 -11.250 1.00 0.00 H new ATOM 0 HE2 MET A 120 6.535 -8.355 -9.640 1.00 0.00 H new ATOM 0 HE3 MET A 120 7.018 -9.945 -10.277 1.00 0.00 H new ATOM 945 N PRO A 121 7.111 -9.960 -5.135 1.00 0.00 N ATOM 946 CA PRO A 121 8.178 -9.004 -4.823 1.00 0.00 C ATOM 947 C PRO A 121 8.283 -7.893 -5.861 1.00 0.00 C ATOM 948 O PRO A 121 8.729 -8.120 -6.986 1.00 0.00 O ATOM 949 CB PRO A 121 9.442 -9.867 -4.833 1.00 0.00 C ATOM 950 CG PRO A 121 9.111 -11.013 -5.725 1.00 0.00 C ATOM 951 CD PRO A 121 7.642 -11.274 -5.537 1.00 0.00 C ATOM 0 HA PRO A 121 8.002 -8.492 -3.877 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.300 -9.308 -5.208 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.697 -10.207 -3.829 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.335 -10.775 -6.765 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.700 -11.893 -5.465 1.00 0.00 H new ATOM 0 HD2 PRO A 121 7.177 -11.632 -6.455 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.463 -12.031 -4.773 1.00 0.00 H new