USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 136 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 Single : A 3 SER OG : rot 24:sc= 1.27 USER MOD Single : A 4 LYS NZ :NH3+ -101:sc= -0.301 (180deg=-3.25!) USER MOD Single : A 5 LYS NZ :NH3+ 168:sc= 1.19 (180deg=1.04) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 5.375 -7.848 -1.034 1.00 0.00 N ATOM 14 CA CYS A 2 5.356 -6.405 -0.858 1.00 0.00 C ATOM 15 C CYS A 2 4.806 -5.719 -2.107 1.00 0.00 C ATOM 16 O CYS A 2 5.098 -6.127 -3.232 1.00 0.00 O ATOM 17 CB CYS A 2 6.759 -5.904 -0.523 1.00 0.00 C ATOM 18 SG CYS A 2 7.957 -5.936 -1.893 1.00 0.00 S ATOM 0 HA CYS A 2 4.696 -6.156 -0.027 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.681 -4.880 -0.157 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.154 -6.506 0.295 1.00 0.00 H new ATOM 23 N SER A 3 3.989 -4.702 -1.893 1.00 0.00 N ATOM 24 CA SER A 3 3.369 -3.954 -2.975 1.00 0.00 C ATOM 25 C SER A 3 4.350 -2.924 -3.542 1.00 0.00 C ATOM 26 O SER A 3 5.157 -2.353 -2.801 1.00 0.00 O ATOM 27 CB SER A 3 2.097 -3.270 -2.460 1.00 0.00 C ATOM 28 OG SER A 3 1.304 -2.774 -3.522 1.00 0.00 O ATOM 0 H SER A 3 3.736 -4.370 -0.962 1.00 0.00 H new ATOM 0 HA SER A 3 3.100 -4.639 -3.779 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.515 -3.979 -1.871 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.368 -2.450 -1.795 1.00 0.00 H new ATOM 0 HG SER A 3 1.502 -3.276 -4.340 1.00 0.00 H new ATOM 34 N LYS A 4 4.277 -2.693 -4.854 1.00 0.00 N ATOM 35 CA LYS A 4 5.154 -1.725 -5.510 1.00 0.00 C ATOM 36 C LYS A 4 4.670 -0.323 -5.176 1.00 0.00 C ATOM 37 O LYS A 4 3.500 -0.138 -4.846 1.00 0.00 O ATOM 38 CB LYS A 4 5.177 -1.902 -7.038 1.00 0.00 C ATOM 39 CG LYS A 4 4.971 -3.330 -7.531 1.00 0.00 C ATOM 40 CD LYS A 4 6.074 -4.279 -7.090 1.00 0.00 C ATOM 41 CE LYS A 4 5.551 -5.319 -6.108 1.00 0.00 C ATOM 42 NZ LYS A 4 4.240 -5.891 -6.534 1.00 0.00 N ATOM 0 H LYS A 4 3.622 -3.162 -5.480 1.00 0.00 H new ATOM 0 HA LYS A 4 6.168 -1.888 -5.145 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.403 -1.270 -7.472 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.133 -1.539 -7.415 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.014 -3.700 -7.164 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.916 -3.328 -8.620 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.496 -4.779 -7.962 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.881 -3.711 -6.626 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.281 -6.123 -6.010 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.444 -4.864 -5.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.473 -5.442 -5.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.098 -5.715 -7.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.234 -6.916 -6.356 1.00 0.00 H new ATOM 56 N LYS A 5 5.555 0.659 -5.244 1.00 0.00 N ATOM 57 CA LYS A 5 5.173 2.026 -4.917 1.00 0.00 C ATOM 58 C LYS A 5 3.953 2.485 -5.700 1.00 0.00 C ATOM 59 O LYS A 5 2.896 2.716 -5.142 1.00 0.00 O ATOM 60 CB LYS A 5 6.330 3.002 -5.148 1.00 0.00 C ATOM 61 CG LYS A 5 5.904 4.454 -5.024 1.00 0.00 C ATOM 62 CD LYS A 5 7.033 5.351 -4.572 1.00 0.00 C ATOM 63 CE LYS A 5 6.591 6.802 -4.551 1.00 0.00 C ATOM 64 NZ LYS A 5 7.360 7.593 -3.554 1.00 0.00 N ATOM 0 H LYS A 5 6.530 0.540 -5.519 1.00 0.00 H new ATOM 0 HA LYS A 5 4.917 2.025 -3.858 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.122 2.797 -4.428 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.749 2.834 -6.140 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.530 4.803 -5.986 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.079 4.528 -4.315 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.365 5.053 -3.578 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.886 5.235 -5.241 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.722 7.238 -5.542 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.528 6.856 -4.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.182 8.607 -3.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.061 7.327 -2.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.376 7.400 -3.666 1.00 0.00 H new ATOM 78 N TRP A 6 4.087 2.618 -6.986 1.00 0.00 N ATOM 79 CA TRP A 6 2.974 3.070 -7.793 1.00 0.00 C ATOM 80 C TRP A 6 2.022 1.919 -8.101 1.00 0.00 C ATOM 81 O TRP A 6 1.301 1.941 -9.099 1.00 0.00 O ATOM 82 CB TRP A 6 3.501 3.739 -9.061 1.00 0.00 C ATOM 83 CG TRP A 6 4.698 4.619 -8.800 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.001 4.218 -8.712 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.703 6.032 -8.550 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.816 5.294 -8.470 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.044 6.420 -8.366 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.710 7.010 -8.484 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.412 7.738 -8.117 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.074 8.318 -8.234 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.417 8.673 -8.058 1.00 0.00 C ATOM 0 H TRP A 6 4.945 2.424 -7.503 1.00 0.00 H new ATOM 0 HA TRP A 6 2.398 3.809 -7.236 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.771 2.972 -9.787 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.707 4.336 -9.509 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.341 3.198 -8.818 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.832 5.261 -8.382 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.672 6.748 -8.626 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.447 8.013 -7.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.311 9.080 -8.173 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.672 9.706 -7.872 1.00 0.00 H new ATOM 102 N GLU A 7 1.996 0.932 -7.212 1.00 0.00 N ATOM 103 CA GLU A 7 1.098 -0.200 -7.362 1.00 0.00 C ATOM 104 C GLU A 7 -0.179 0.099 -6.589 1.00 0.00 C ATOM 105 O GLU A 7 -0.126 0.588 -5.458 1.00 0.00 O ATOM 106 CB GLU A 7 1.769 -1.488 -6.872 1.00 0.00 C ATOM 107 CG GLU A 7 0.938 -2.751 -7.032 1.00 0.00 C ATOM 108 CD GLU A 7 1.761 -4.003 -6.797 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.046 -4.326 -5.625 1.00 0.00 O ATOM 110 OE2 GLU A 7 2.187 -4.639 -7.780 1.00 0.00 O ATOM 0 H GLU A 7 2.587 0.896 -6.382 1.00 0.00 H new ATOM 0 HA GLU A 7 0.853 -0.353 -8.413 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.707 -1.618 -7.412 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.022 -1.369 -5.818 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.104 -2.728 -6.331 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.511 -2.780 -8.034 1.00 0.00 H new ATOM 299 N CYS A 19 3.540 -2.993 1.674 1.00 0.00 N ATOM 300 CA CYS A 19 4.560 -2.536 0.739 1.00 0.00 C ATOM 301 C CYS A 19 5.929 -3.086 1.101 1.00 0.00 C ATOM 302 O CYS A 19 6.121 -3.638 2.186 1.00 0.00 O ATOM 303 CB CYS A 19 4.621 -1.025 0.756 1.00 0.00 C ATOM 304 SG CYS A 19 3.216 -0.214 -0.065 1.00 0.00 S ATOM 0 HA CYS A 19 4.291 -2.896 -0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.668 -0.686 1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.544 -0.704 0.273 1.00 0.00 H new ATOM 309 N CYS A 20 6.882 -2.913 0.195 1.00 0.00 N ATOM 310 CA CYS A 20 8.244 -3.367 0.425 1.00 0.00 C ATOM 311 C CYS A 20 8.873 -2.508 1.504 1.00 0.00 C ATOM 312 O CYS A 20 8.460 -1.364 1.694 1.00 0.00 O ATOM 313 CB CYS A 20 9.061 -3.274 -0.862 1.00 0.00 C ATOM 314 SG CYS A 20 8.221 -3.967 -2.332 1.00 0.00 S ATOM 0 H CYS A 20 6.735 -2.460 -0.707 1.00 0.00 H new ATOM 0 HA CYS A 20 8.229 -4.409 0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.300 -2.228 -1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.007 -3.796 -0.718 1.00 0.00 H new ATOM 319 N PRO A 21 9.863 -3.034 2.236 1.00 0.00 N ATOM 320 CA PRO A 21 10.515 -2.280 3.299 1.00 0.00 C ATOM 321 C PRO A 21 10.999 -0.928 2.813 1.00 0.00 C ATOM 322 O PRO A 21 11.854 -0.828 1.932 1.00 0.00 O ATOM 323 CB PRO A 21 11.683 -3.159 3.711 1.00 0.00 C ATOM 324 CG PRO A 21 11.265 -4.540 3.335 1.00 0.00 C ATOM 325 CD PRO A 21 10.417 -4.389 2.098 1.00 0.00 C ATOM 0 HA PRO A 21 9.836 -2.064 4.124 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.599 -2.868 3.197 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.880 -3.082 4.780 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.132 -5.172 3.140 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.702 -5.011 4.140 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.009 -4.492 1.189 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.631 -5.143 2.054 1.00 0.00 H new ATOM 333 N GLY A 22 10.416 0.098 3.387 1.00 0.00 N ATOM 334 CA GLY A 22 10.746 1.455 3.017 1.00 0.00 C ATOM 335 C GLY A 22 9.573 2.177 2.383 1.00 0.00 C ATOM 336 O GLY A 22 9.481 3.399 2.459 1.00 0.00 O ATOM 0 H GLY A 22 9.707 0.018 4.116 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.072 2.002 3.902 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.585 1.446 2.321 1.00 0.00 H new ATOM 340 N LEU A 23 8.677 1.419 1.754 1.00 0.00 N ATOM 341 CA LEU A 23 7.513 1.989 1.100 1.00 0.00 C ATOM 342 C LEU A 23 6.273 1.780 1.960 1.00 0.00 C ATOM 343 O LEU A 23 6.185 0.797 2.702 1.00 0.00 O ATOM 344 CB LEU A 23 7.302 1.341 -0.276 1.00 0.00 C ATOM 345 CG LEU A 23 8.427 1.536 -1.300 1.00 0.00 C ATOM 346 CD1 LEU A 23 9.620 0.642 -0.996 1.00 0.00 C ATOM 347 CD2 LEU A 23 7.912 1.258 -2.699 1.00 0.00 C ATOM 0 H LEU A 23 8.741 0.403 1.686 1.00 0.00 H new ATOM 0 HA LEU A 23 7.681 3.058 0.967 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.154 0.271 -0.131 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.380 1.736 -0.702 1.00 0.00 H new ATOM 0 HG LEU A 23 8.760 2.572 -1.236 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.398 0.807 -1.742 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.010 0.880 -0.006 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.308 -0.402 -1.022 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.719 1.399 -3.418 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.550 0.231 -2.756 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.096 1.943 -2.929 1.00 0.00 H new ATOM 359 N ILE A 24 5.313 2.689 1.862 1.00 0.00 N ATOM 360 CA ILE A 24 4.082 2.577 2.637 1.00 0.00 C ATOM 361 C ILE A 24 2.852 2.877 1.785 1.00 0.00 C ATOM 362 O ILE A 24 2.802 3.880 1.073 1.00 0.00 O ATOM 363 CB ILE A 24 4.082 3.514 3.867 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.453 4.946 3.460 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.031 2.993 4.939 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.400 5.941 4.601 1.00 0.00 C ATOM 0 H ILE A 24 5.361 3.509 1.257 1.00 0.00 H new ATOM 0 HA ILE A 24 4.038 1.544 2.982 1.00 0.00 H new ATOM 0 HB ILE A 24 3.075 3.531 4.283 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.458 4.945 3.038 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.777 5.276 2.671 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.017 3.666 5.796 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.714 1.999 5.253 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.042 2.941 4.536 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.675 6.930 4.234 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.390 5.973 5.009 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.097 5.637 5.382 1.00 0.00 H new ATOM 378 N CYS A 25 1.858 1.996 1.862 1.00 0.00 N ATOM 379 CA CYS A 25 0.620 2.169 1.103 1.00 0.00 C ATOM 380 C CYS A 25 -0.168 3.360 1.650 1.00 0.00 C ATOM 381 O CYS A 25 -0.257 3.547 2.864 1.00 0.00 O ATOM 382 CB CYS A 25 -0.227 0.892 1.161 1.00 0.00 C ATOM 383 SG CYS A 25 -1.824 0.997 0.283 1.00 0.00 S ATOM 0 H CYS A 25 1.884 1.156 2.441 1.00 0.00 H new ATOM 0 HA CYS A 25 0.872 2.365 0.061 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.351 0.069 0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.417 0.645 2.206 1.00 0.00 H new ATOM 0 HG CYS A 25 -2.455 -0.134 0.394 1.00 0.00 H new ATOM 388 N GLY A 26 -0.719 4.171 0.753 1.00 0.00 N ATOM 389 CA GLY A 26 -1.469 5.339 1.170 1.00 0.00 C ATOM 390 C GLY A 26 -2.751 5.538 0.379 1.00 0.00 C ATOM 391 O GLY A 26 -3.708 4.785 0.548 1.00 0.00 O ATOM 0 H GLY A 26 -0.659 4.039 -0.257 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.713 5.248 2.229 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.842 6.224 1.062 1.00 0.00 H new ATOM 395 N PRO A 27 -2.805 6.570 -0.487 1.00 0.00 N ATOM 396 CA PRO A 27 -3.994 6.888 -1.299 1.00 0.00 C ATOM 397 C PRO A 27 -4.260 5.876 -2.416 1.00 0.00 C ATOM 398 O PRO A 27 -4.247 6.222 -3.599 1.00 0.00 O ATOM 399 CB PRO A 27 -3.668 8.264 -1.881 1.00 0.00 C ATOM 400 CG PRO A 27 -2.180 8.322 -1.912 1.00 0.00 C ATOM 401 CD PRO A 27 -1.706 7.527 -0.727 1.00 0.00 C ATOM 0 HA PRO A 27 -4.903 6.863 -0.698 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.089 8.381 -2.880 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.082 9.062 -1.265 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.793 7.904 -2.841 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.829 9.352 -1.855 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.767 7.015 -0.938 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.533 8.165 0.140 1.00 0.00 H new ATOM 409 N PHE A 28 -4.493 4.631 -2.016 1.00 0.00 N ATOM 410 CA PHE A 28 -4.764 3.519 -2.934 1.00 0.00 C ATOM 411 C PHE A 28 -3.535 3.216 -3.792 1.00 0.00 C ATOM 412 O PHE A 28 -3.618 2.497 -4.786 1.00 0.00 O ATOM 413 CB PHE A 28 -6.014 3.783 -3.813 1.00 0.00 C ATOM 414 CG PHE A 28 -7.316 3.778 -3.049 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.478 4.540 -1.901 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.381 3.010 -3.490 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.674 4.533 -1.209 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.579 2.998 -2.801 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.725 3.761 -1.660 1.00 0.00 C ATOM 0 H PHE A 28 -4.500 4.357 -1.034 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.984 2.639 -2.329 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.900 4.747 -4.309 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.061 3.026 -4.596 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.659 5.146 -1.544 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.274 2.413 -4.384 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.786 5.131 -0.317 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.400 2.392 -3.155 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.661 3.754 -1.121 1.00 0.00 H new ATOM 429 N VAL A 29 -2.388 3.741 -3.360 1.00 0.00 N ATOM 430 CA VAL A 29 -1.107 3.530 -4.019 1.00 0.00 C ATOM 431 C VAL A 29 -0.029 3.636 -2.958 1.00 0.00 C ATOM 432 O VAL A 29 -0.242 4.270 -1.924 1.00 0.00 O ATOM 433 CB VAL A 29 -0.801 4.552 -5.151 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.736 4.366 -6.338 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.880 5.981 -4.631 1.00 0.00 C ATOM 0 H VAL A 29 -2.326 4.332 -2.531 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.138 2.550 -4.496 1.00 0.00 H new ATOM 0 HB VAL A 29 0.217 4.364 -5.493 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.494 5.096 -7.110 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.617 3.360 -6.740 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.767 4.508 -6.015 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.662 6.676 -5.442 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.882 6.174 -4.247 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.153 6.118 -3.831 1.00 0.00 H new ATOM 445 N CYS A 30 1.105 3.024 -3.196 1.00 0.00 N ATOM 446 CA CYS A 30 2.197 3.064 -2.243 1.00 0.00 C ATOM 447 C CYS A 30 3.073 4.288 -2.507 1.00 0.00 C ATOM 448 O CYS A 30 3.071 4.843 -3.608 1.00 0.00 O ATOM 449 CB CYS A 30 3.023 1.781 -2.350 1.00 0.00 C ATOM 450 SG CYS A 30 4.051 1.437 -0.894 1.00 0.00 S ATOM 0 H CYS A 30 1.300 2.490 -4.043 1.00 0.00 H new ATOM 0 HA CYS A 30 1.793 3.137 -1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.349 0.940 -2.512 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.666 1.848 -3.228 1.00 0.00 H new ATOM 455 N VAL A 31 3.819 4.719 -1.508 1.00 0.00 N ATOM 456 CA VAL A 31 4.688 5.870 -1.666 1.00 0.00 C ATOM 457 C VAL A 31 6.023 5.615 -0.985 1.00 0.00 C ATOM 458 O VAL A 31 6.087 4.691 -0.149 1.00 0.00 O ATOM 459 CB VAL A 31 4.067 7.169 -1.094 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.859 7.604 -1.911 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.684 6.994 0.369 1.00 0.00 C ATOM 462 OXT VAL A 31 6.998 6.329 -1.317 1.00 0.00 O ATOM 0 H VAL A 31 3.841 4.292 -0.582 1.00 0.00 H new ATOM 0 HA VAL A 31 4.829 6.012 -2.738 1.00 0.00 H new ATOM 0 HB VAL A 31 4.823 7.952 -1.158 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.443 8.518 -1.487 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.164 7.788 -2.941 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.104 6.818 -1.890 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.251 7.921 0.745 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.955 6.189 0.460 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.572 6.747 0.951 1.00 0.00 H new