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 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -166:sc= 0.0877 (180deg=-0.216) USER MOD Single : A 5 LYS NZ :NH3+ -176:sc= 1.14 (180deg=1) USER MOD Single : A 25 CYS SG : rot 46:sc= 1.4 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 5.341 -7.958 -0.873 1.00 0.00 N ATOM 14 CA CYS A 2 5.345 -6.505 -0.796 1.00 0.00 C ATOM 15 C CYS A 2 4.906 -5.897 -2.125 1.00 0.00 C ATOM 16 O CYS A 2 5.288 -6.374 -3.193 1.00 0.00 O ATOM 17 CB CYS A 2 6.728 -6.006 -0.386 1.00 0.00 C ATOM 18 SG CYS A 2 8.036 -6.176 -1.642 1.00 0.00 S ATOM 0 HA CYS A 2 4.631 -6.188 -0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.648 -4.954 -0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.038 -6.545 0.509 1.00 0.00 H new ATOM 23 N SER A 3 4.072 -4.873 -2.047 1.00 0.00 N ATOM 24 CA SER A 3 3.546 -4.216 -3.234 1.00 0.00 C ATOM 25 C SER A 3 4.465 -3.100 -3.727 1.00 0.00 C ATOM 26 O SER A 3 5.145 -2.435 -2.937 1.00 0.00 O ATOM 27 CB SER A 3 2.159 -3.657 -2.935 1.00 0.00 C ATOM 28 OG SER A 3 1.322 -4.668 -2.402 1.00 0.00 O ATOM 0 H SER A 3 3.742 -4.476 -1.167 1.00 0.00 H new ATOM 0 HA SER A 3 3.484 -4.960 -4.028 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.238 -2.831 -2.228 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.718 -3.255 -3.847 1.00 0.00 H new ATOM 0 HG SER A 3 0.436 -4.294 -2.214 1.00 0.00 H new ATOM 34 N LYS A 4 4.465 -2.899 -5.042 1.00 0.00 N ATOM 35 CA LYS A 4 5.266 -1.864 -5.682 1.00 0.00 C ATOM 36 C LYS A 4 4.707 -0.489 -5.307 1.00 0.00 C ATOM 37 O LYS A 4 3.504 -0.339 -5.110 1.00 0.00 O ATOM 38 CB LYS A 4 5.246 -2.081 -7.201 1.00 0.00 C ATOM 39 CG LYS A 4 6.359 -1.385 -7.977 1.00 0.00 C ATOM 40 CD LYS A 4 5.934 -0.024 -8.518 1.00 0.00 C ATOM 41 CE LYS A 4 4.650 -0.105 -9.340 1.00 0.00 C ATOM 42 NZ LYS A 4 4.699 -1.156 -10.397 1.00 0.00 N ATOM 0 H LYS A 4 3.908 -3.451 -5.694 1.00 0.00 H new ATOM 0 HA LYS A 4 6.300 -1.916 -5.341 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.303 -3.151 -7.399 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.287 -1.736 -7.587 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.226 -1.259 -7.328 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.671 -2.020 -8.806 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.788 0.666 -7.687 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.733 0.385 -9.136 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.811 -0.306 -8.674 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.462 0.862 -9.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.916 -1.012 -11.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.604 -1.095 -10.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.611 -2.095 -9.958 1.00 0.00 H new ATOM 56 N LYS A 5 5.582 0.498 -5.168 1.00 0.00 N ATOM 57 CA LYS A 5 5.162 1.840 -4.767 1.00 0.00 C ATOM 58 C LYS A 5 3.986 2.373 -5.579 1.00 0.00 C ATOM 59 O LYS A 5 2.890 2.534 -5.068 1.00 0.00 O ATOM 60 CB LYS A 5 6.337 2.824 -4.840 1.00 0.00 C ATOM 61 CG LYS A 5 5.921 4.280 -4.665 1.00 0.00 C ATOM 62 CD LYS A 5 7.061 5.152 -4.177 1.00 0.00 C ATOM 63 CE LYS A 5 6.662 6.620 -4.170 1.00 0.00 C ATOM 64 NZ LYS A 5 7.444 7.404 -3.176 1.00 0.00 N ATOM 0 H LYS A 5 6.585 0.398 -5.326 1.00 0.00 H new ATOM 0 HA LYS A 5 4.821 1.752 -3.735 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.064 2.567 -4.070 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.837 2.710 -5.802 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.553 4.667 -5.615 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.095 4.336 -3.956 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.353 4.846 -3.172 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.931 5.011 -4.818 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.812 7.042 -5.164 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.599 6.706 -3.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.095 8.384 -3.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.335 6.977 -2.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.449 7.400 -3.444 1.00 0.00 H new ATOM 78 N TRP A 6 4.198 2.650 -6.831 1.00 0.00 N ATOM 79 CA TRP A 6 3.135 3.182 -7.655 1.00 0.00 C ATOM 80 C TRP A 6 2.220 2.073 -8.149 1.00 0.00 C ATOM 81 O TRP A 6 1.676 2.153 -9.246 1.00 0.00 O ATOM 82 CB TRP A 6 3.723 3.975 -8.823 1.00 0.00 C ATOM 83 CG TRP A 6 4.876 4.860 -8.431 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.183 4.489 -8.295 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.825 6.255 -8.098 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.950 5.569 -7.936 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.141 6.664 -7.807 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.799 7.200 -8.031 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.453 7.976 -7.456 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.109 8.500 -7.679 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.427 8.878 -7.397 1.00 0.00 C ATOM 0 H TRP A 6 5.090 2.520 -7.309 1.00 0.00 H new ATOM 0 HA TRP A 6 2.531 3.858 -7.049 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.056 3.279 -9.593 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.939 4.589 -9.266 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.560 3.488 -8.448 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.959 5.557 -7.789 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.780 6.919 -8.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.469 8.270 -7.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.321 9.237 -7.621 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.638 9.902 -7.127 1.00 0.00 H new ATOM 102 N GLU A 7 2.053 1.038 -7.331 1.00 0.00 N ATOM 103 CA GLU A 7 1.180 -0.070 -7.704 1.00 0.00 C ATOM 104 C GLU A 7 -0.257 0.243 -7.284 1.00 0.00 C ATOM 105 O GLU A 7 -0.838 1.236 -7.717 1.00 0.00 O ATOM 106 CB GLU A 7 1.650 -1.383 -7.070 1.00 0.00 C ATOM 107 CG GLU A 7 1.471 -2.600 -7.967 1.00 0.00 C ATOM 108 CD GLU A 7 2.311 -2.514 -9.225 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.005 -1.683 -10.097 1.00 0.00 O ATOM 110 OE2 GLU A 7 3.325 -3.236 -9.325 1.00 0.00 O ATOM 0 H GLU A 7 2.502 0.943 -6.420 1.00 0.00 H new ATOM 0 HA GLU A 7 1.219 -0.193 -8.786 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.703 -1.291 -6.805 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.101 -1.544 -6.142 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.740 -3.500 -7.414 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.420 -2.696 -8.240 1.00 0.00 H new ATOM 299 N CYS A 19 3.537 -2.953 1.538 1.00 0.00 N ATOM 300 CA CYS A 19 4.611 -2.559 0.635 1.00 0.00 C ATOM 301 C CYS A 19 5.952 -3.130 1.064 1.00 0.00 C ATOM 302 O CYS A 19 6.098 -3.649 2.172 1.00 0.00 O ATOM 303 CB CYS A 19 4.722 -1.051 0.627 1.00 0.00 C ATOM 304 SG CYS A 19 3.275 -0.206 -0.072 1.00 0.00 S ATOM 0 HA CYS A 19 4.369 -2.947 -0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.874 -0.703 1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.607 -0.765 0.058 1.00 0.00 H new ATOM 309 N CYS A 20 6.940 -2.999 0.186 1.00 0.00 N ATOM 310 CA CYS A 20 8.287 -3.461 0.477 1.00 0.00 C ATOM 311 C CYS A 20 8.897 -2.541 1.515 1.00 0.00 C ATOM 312 O CYS A 20 8.492 -1.382 1.617 1.00 0.00 O ATOM 313 CB CYS A 20 9.145 -3.458 -0.786 1.00 0.00 C ATOM 314 SG CYS A 20 8.362 -4.256 -2.232 1.00 0.00 S ATOM 0 H CYS A 20 6.830 -2.575 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 20 8.245 -4.483 0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.389 -2.427 -1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.086 -3.964 -0.572 1.00 0.00 H new ATOM 319 N PRO A 21 9.862 -3.027 2.308 1.00 0.00 N ATOM 320 CA PRO A 21 10.494 -2.213 3.336 1.00 0.00 C ATOM 321 C PRO A 21 11.001 -0.896 2.782 1.00 0.00 C ATOM 322 O PRO A 21 11.880 -0.854 1.922 1.00 0.00 O ATOM 323 CB PRO A 21 11.646 -3.072 3.830 1.00 0.00 C ATOM 324 CG PRO A 21 11.224 -4.471 3.534 1.00 0.00 C ATOM 325 CD PRO A 21 10.405 -4.394 2.273 1.00 0.00 C ATOM 0 HA PRO A 21 9.796 -1.942 4.128 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.575 -2.821 3.319 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.820 -2.927 4.896 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.089 -5.120 3.399 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.639 -4.885 4.355 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.015 -4.562 1.386 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.612 -5.142 2.261 1.00 0.00 H new ATOM 333 N GLY A 22 10.405 0.165 3.271 1.00 0.00 N ATOM 334 CA GLY A 22 10.751 1.495 2.827 1.00 0.00 C ATOM 335 C GLY A 22 9.559 2.225 2.241 1.00 0.00 C ATOM 336 O GLY A 22 9.465 3.445 2.344 1.00 0.00 O ATOM 0 H GLY A 22 9.673 0.133 3.981 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.149 2.065 3.666 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.542 1.434 2.080 1.00 0.00 H new ATOM 340 N LEU A 23 8.649 1.476 1.625 1.00 0.00 N ATOM 341 CA LEU A 23 7.463 2.054 1.019 1.00 0.00 C ATOM 342 C LEU A 23 6.247 1.797 1.903 1.00 0.00 C ATOM 343 O LEU A 23 6.196 0.788 2.614 1.00 0.00 O ATOM 344 CB LEU A 23 7.253 1.446 -0.368 1.00 0.00 C ATOM 345 CG LEU A 23 8.458 1.537 -1.307 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.206 0.733 -2.572 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.762 2.988 -1.648 1.00 0.00 C ATOM 0 H LEU A 23 8.715 0.462 1.534 1.00 0.00 H new ATOM 0 HA LEU A 23 7.595 3.131 0.919 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.982 0.397 -0.250 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.406 1.943 -0.841 1.00 0.00 H new ATOM 0 HG LEU A 23 9.325 1.117 -0.797 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.072 0.808 -3.229 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.037 -0.312 -2.311 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.327 1.126 -3.084 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.622 3.032 -2.316 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.898 3.435 -2.139 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.985 3.538 -0.734 1.00 0.00 H new ATOM 359 N ILE A 24 5.276 2.698 1.868 1.00 0.00 N ATOM 360 CA ILE A 24 4.070 2.549 2.675 1.00 0.00 C ATOM 361 C ILE A 24 2.808 2.878 1.878 1.00 0.00 C ATOM 362 O ILE A 24 2.746 3.886 1.176 1.00 0.00 O ATOM 363 CB ILE A 24 4.110 3.441 3.940 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.479 4.884 3.574 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.088 2.876 4.963 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.442 5.840 4.748 1.00 0.00 C ATOM 0 H ILE A 24 5.298 3.539 1.291 1.00 0.00 H new ATOM 0 HA ILE A 24 4.038 1.502 2.977 1.00 0.00 H new ATOM 0 HB ILE A 24 3.116 3.448 4.386 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.479 4.895 3.140 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.794 5.241 2.805 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.102 3.516 5.845 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.776 1.872 5.249 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.087 2.835 4.528 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.714 6.840 4.411 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.437 5.860 5.169 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.148 5.509 5.509 1.00 0.00 H new ATOM 378 N CYS A 25 1.802 2.014 1.991 1.00 0.00 N ATOM 379 CA CYS A 25 0.534 2.211 1.287 1.00 0.00 C ATOM 380 C CYS A 25 -0.175 3.481 1.755 1.00 0.00 C ATOM 381 O CYS A 25 -0.195 3.791 2.945 1.00 0.00 O ATOM 382 CB CYS A 25 -0.387 1.008 1.497 1.00 0.00 C ATOM 383 SG CYS A 25 -0.020 -0.418 0.427 1.00 0.00 S ATOM 0 H CYS A 25 1.839 1.170 2.563 1.00 0.00 H new ATOM 0 HA CYS A 25 0.763 2.314 0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.320 0.692 2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.417 1.320 1.325 1.00 0.00 H new ATOM 0 HG CYS A 25 1.260 -0.646 0.431 1.00 0.00 H new ATOM 388 N GLY A 26 -0.753 4.207 0.806 1.00 0.00 N ATOM 389 CA GLY A 26 -1.454 5.433 1.120 1.00 0.00 C ATOM 390 C GLY A 26 -2.744 5.590 0.326 1.00 0.00 C ATOM 391 O GLY A 26 -3.655 4.772 0.458 1.00 0.00 O ATOM 0 H GLY A 26 -0.747 3.963 -0.184 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.683 5.454 2.186 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.801 6.282 0.918 1.00 0.00 H new ATOM 395 N PRO A 27 -2.850 6.650 -0.502 1.00 0.00 N ATOM 396 CA PRO A 27 -4.050 6.936 -1.318 1.00 0.00 C ATOM 397 C PRO A 27 -4.293 5.924 -2.445 1.00 0.00 C ATOM 398 O PRO A 27 -4.213 6.262 -3.624 1.00 0.00 O ATOM 399 CB PRO A 27 -3.761 8.324 -1.899 1.00 0.00 C ATOM 400 CG PRO A 27 -2.276 8.435 -1.901 1.00 0.00 C ATOM 401 CD PRO A 27 -1.803 7.670 -0.697 1.00 0.00 C ATOM 0 HA PRO A 27 -4.955 6.879 -0.713 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.166 8.423 -2.906 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.215 9.108 -1.294 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.855 8.021 -2.817 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.962 9.478 -1.849 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.827 7.215 -0.869 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.705 8.316 0.175 1.00 0.00 H new ATOM 409 N PHE A 28 -4.579 4.686 -2.053 1.00 0.00 N ATOM 410 CA PHE A 28 -4.838 3.579 -2.982 1.00 0.00 C ATOM 411 C PHE A 28 -3.578 3.224 -3.771 1.00 0.00 C ATOM 412 O PHE A 28 -3.630 2.453 -4.722 1.00 0.00 O ATOM 413 CB PHE A 28 -6.024 3.873 -3.939 1.00 0.00 C ATOM 414 CG PHE A 28 -7.364 3.946 -3.255 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.651 4.957 -2.350 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.344 3.006 -3.534 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.885 5.025 -1.733 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.581 3.070 -2.921 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.852 4.081 -2.019 1.00 0.00 C ATOM 0 H PHE A 28 -4.639 4.415 -1.071 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.124 2.719 -2.377 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.838 4.817 -4.451 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.060 3.097 -4.704 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.900 5.700 -2.125 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.138 2.214 -4.239 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -9.094 5.816 -1.027 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.335 2.331 -3.147 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.818 4.133 -1.539 1.00 0.00 H new ATOM 429 N VAL A 29 -2.439 3.754 -3.331 1.00 0.00 N ATOM 430 CA VAL A 29 -1.151 3.484 -3.956 1.00 0.00 C ATOM 431 C VAL A 29 -0.088 3.576 -2.884 1.00 0.00 C ATOM 432 O VAL A 29 -0.328 4.157 -1.829 1.00 0.00 O ATOM 433 CB VAL A 29 -0.790 4.473 -5.101 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.718 4.304 -6.295 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.821 5.912 -4.603 1.00 0.00 C ATOM 0 H VAL A 29 -2.385 4.383 -2.530 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.208 2.493 -4.407 1.00 0.00 H new ATOM 0 HB VAL A 29 0.223 4.240 -5.428 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.438 5.010 -7.076 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.636 3.287 -6.679 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.746 4.494 -5.986 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.565 6.586 -5.421 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.820 6.149 -4.237 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.100 6.033 -3.795 1.00 0.00 H new ATOM 445 N CYS A 30 1.064 3.011 -3.142 1.00 0.00 N ATOM 446 CA CYS A 30 2.148 3.042 -2.183 1.00 0.00 C ATOM 447 C CYS A 30 3.001 4.287 -2.404 1.00 0.00 C ATOM 448 O CYS A 30 3.078 4.806 -3.520 1.00 0.00 O ATOM 449 CB CYS A 30 3.001 1.786 -2.327 1.00 0.00 C ATOM 450 SG CYS A 30 4.069 1.459 -0.900 1.00 0.00 S ATOM 0 H CYS A 30 1.280 2.521 -4.010 1.00 0.00 H new ATOM 0 HA CYS A 30 1.735 3.074 -1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.346 0.929 -2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.621 1.879 -3.219 1.00 0.00 H new ATOM 455 N VAL A 31 3.640 4.768 -1.355 1.00 0.00 N ATOM 456 CA VAL A 31 4.486 5.942 -1.459 1.00 0.00 C ATOM 457 C VAL A 31 5.770 5.732 -0.671 1.00 0.00 C ATOM 458 O VAL A 31 5.819 4.777 0.127 1.00 0.00 O ATOM 459 CB VAL A 31 3.781 7.226 -0.957 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.614 7.598 -1.860 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.309 7.061 0.482 1.00 0.00 C ATOM 462 OXT VAL A 31 6.726 6.511 -0.883 1.00 0.00 O ATOM 0 H VAL A 31 3.590 4.364 -0.420 1.00 0.00 H new ATOM 0 HA VAL A 31 4.711 6.079 -2.517 1.00 0.00 H new ATOM 0 HB VAL A 31 4.508 8.037 -0.989 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.137 8.503 -1.484 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.979 7.773 -2.872 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.889 6.784 -1.872 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.817 7.976 0.811 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.606 6.230 0.541 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.166 6.858 1.125 1.00 0.00 H new