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= -0.535 USER MOD Single : A 4 LYS NZ :NH3+ 157:sc= 0.675 (180deg=-1.28!) USER MOD Single : A 5 LYS NZ :NH3+ 162:sc= 1.11 (180deg=1.08) USER MOD Single : A 25 CYS SG : rot 35:sc= 1.42 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 4.917 -7.954 -0.671 1.00 0.00 N ATOM 14 CA CYS A 2 4.805 -6.506 -0.708 1.00 0.00 C ATOM 15 C CYS A 2 4.250 -6.067 -2.062 1.00 0.00 C ATOM 16 O CYS A 2 3.466 -6.803 -2.660 1.00 0.00 O ATOM 17 CB CYS A 2 6.160 -5.869 -0.401 1.00 0.00 C ATOM 18 SG CYS A 2 7.498 -6.185 -1.595 1.00 0.00 S ATOM 0 HA CYS A 2 4.108 -6.166 0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.020 -4.791 -0.324 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.487 -6.219 0.578 1.00 0.00 H new ATOM 23 N SER A 3 4.640 -4.891 -2.545 1.00 0.00 N ATOM 24 CA SER A 3 4.147 -4.399 -3.825 1.00 0.00 C ATOM 25 C SER A 3 4.942 -3.172 -4.267 1.00 0.00 C ATOM 26 O SER A 3 5.646 -2.558 -3.459 1.00 0.00 O ATOM 27 CB SER A 3 2.657 -4.052 -3.713 1.00 0.00 C ATOM 28 OG SER A 3 2.077 -3.856 -4.988 1.00 0.00 O ATOM 0 H SER A 3 5.292 -4.265 -2.072 1.00 0.00 H new ATOM 0 HA SER A 3 4.274 -5.181 -4.573 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.133 -4.854 -3.192 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.536 -3.150 -3.114 1.00 0.00 H new ATOM 0 HG SER A 3 1.127 -3.638 -4.885 1.00 0.00 H new ATOM 34 N LYS A 4 4.822 -2.819 -5.547 1.00 0.00 N ATOM 35 CA LYS A 4 5.520 -1.661 -6.095 1.00 0.00 C ATOM 36 C LYS A 4 4.921 -0.372 -5.539 1.00 0.00 C ATOM 37 O LYS A 4 3.748 -0.329 -5.177 1.00 0.00 O ATOM 38 CB LYS A 4 5.461 -1.646 -7.629 1.00 0.00 C ATOM 39 CG LYS A 4 6.048 -2.890 -8.287 1.00 0.00 C ATOM 40 CD LYS A 4 6.518 -2.609 -9.711 1.00 0.00 C ATOM 41 CE LYS A 4 5.399 -2.087 -10.604 1.00 0.00 C ATOM 42 NZ LYS A 4 4.380 -3.128 -10.905 1.00 0.00 N ATOM 0 H LYS A 4 4.246 -3.321 -6.223 1.00 0.00 H new ATOM 0 HA LYS A 4 6.566 -1.731 -5.797 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.422 -1.539 -7.941 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.995 -0.769 -7.994 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.886 -3.254 -7.693 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.299 -3.682 -8.301 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.328 -1.880 -9.685 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.926 -3.523 -10.142 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.916 -1.239 -10.118 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.825 -1.719 -11.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.482 -2.671 -11.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.708 -3.716 -11.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.237 -3.726 -10.066 1.00 0.00 H new ATOM 56 N LYS A 5 5.733 0.671 -5.455 1.00 0.00 N ATOM 57 CA LYS A 5 5.274 1.946 -4.917 1.00 0.00 C ATOM 58 C LYS A 5 4.030 2.462 -5.629 1.00 0.00 C ATOM 59 O LYS A 5 2.992 2.646 -5.025 1.00 0.00 O ATOM 60 CB LYS A 5 6.389 2.999 -4.982 1.00 0.00 C ATOM 61 CG LYS A 5 5.883 4.425 -4.812 1.00 0.00 C ATOM 62 CD LYS A 5 6.959 5.366 -4.309 1.00 0.00 C ATOM 63 CE LYS A 5 6.457 6.800 -4.279 1.00 0.00 C ATOM 64 NZ LYS A 5 7.169 7.612 -3.255 1.00 0.00 N ATOM 0 H LYS A 5 6.709 0.662 -5.751 1.00 0.00 H new ATOM 0 HA LYS A 5 5.008 1.768 -3.875 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.125 2.787 -4.206 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.903 2.915 -5.940 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.504 4.789 -5.767 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.046 4.429 -4.114 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.272 5.065 -3.309 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.837 5.297 -4.952 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.592 7.253 -5.261 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.387 6.807 -4.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.034 8.623 -3.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.787 7.394 -2.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.184 7.387 -3.278 1.00 0.00 H new ATOM 78 N TRP A 6 4.125 2.700 -6.907 1.00 0.00 N ATOM 79 CA TRP A 6 2.988 3.215 -7.644 1.00 0.00 C ATOM 80 C TRP A 6 2.017 2.099 -8.010 1.00 0.00 C ATOM 81 O TRP A 6 1.258 2.211 -8.971 1.00 0.00 O ATOM 82 CB TRP A 6 3.474 3.973 -8.880 1.00 0.00 C ATOM 83 CG TRP A 6 4.639 4.885 -8.591 1.00 0.00 C ATOM 84 CD1 TRP A 6 5.955 4.532 -8.529 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.591 6.288 -8.291 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.732 5.628 -8.249 1.00 0.00 N ATOM 87 CE2 TRP A 6 5.919 6.718 -8.096 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.562 7.224 -8.183 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.239 8.041 -7.799 1.00 0.00 C ATOM 90 CZ3 TRP A 6 3.880 8.536 -7.885 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.208 8.934 -7.697 1.00 0.00 C ATOM 0 H TRP A 6 4.967 2.550 -7.463 1.00 0.00 H new ATOM 0 HA TRP A 6 2.441 3.911 -7.009 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.763 3.256 -9.649 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.651 4.561 -9.286 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.332 3.531 -8.679 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.749 5.630 -8.168 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.534 6.928 -8.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.264 8.350 -7.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.089 9.266 -7.796 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.423 9.967 -7.467 1.00 0.00 H new ATOM 102 N GLU A 7 2.026 1.036 -7.214 1.00 0.00 N ATOM 103 CA GLU A 7 1.122 -0.081 -7.432 1.00 0.00 C ATOM 104 C GLU A 7 -0.140 0.132 -6.605 1.00 0.00 C ATOM 105 O GLU A 7 -0.077 0.671 -5.498 1.00 0.00 O ATOM 106 CB GLU A 7 1.777 -1.399 -7.028 1.00 0.00 C ATOM 107 CG GLU A 7 1.265 -2.608 -7.792 1.00 0.00 C ATOM 108 CD GLU A 7 2.091 -2.891 -9.026 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.082 -2.066 -9.963 1.00 0.00 O ATOM 110 OE2 GLU A 7 2.793 -3.925 -9.052 1.00 0.00 O ATOM 0 H GLU A 7 2.649 0.927 -6.414 1.00 0.00 H new ATOM 0 HA GLU A 7 0.875 -0.131 -8.492 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.854 -1.318 -7.178 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.615 -1.561 -5.962 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.278 -3.481 -7.139 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.227 -2.441 -8.081 1.00 0.00 H new ATOM 299 N CYS A 19 3.630 -2.856 1.928 1.00 0.00 N ATOM 300 CA CYS A 19 4.623 -2.711 0.875 1.00 0.00 C ATOM 301 C CYS A 19 5.976 -3.235 1.313 1.00 0.00 C ATOM 302 O CYS A 19 6.151 -3.669 2.450 1.00 0.00 O ATOM 303 CB CYS A 19 4.754 -1.249 0.503 1.00 0.00 C ATOM 304 SG CYS A 19 3.377 -0.618 -0.498 1.00 0.00 S ATOM 0 HA CYS A 19 4.291 -3.293 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.828 -0.657 1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.685 -1.106 -0.046 1.00 0.00 H new ATOM 309 N CYS A 20 6.936 -3.187 0.401 1.00 0.00 N ATOM 310 CA CYS A 20 8.277 -3.646 0.694 1.00 0.00 C ATOM 311 C CYS A 20 8.909 -2.659 1.655 1.00 0.00 C ATOM 312 O CYS A 20 8.537 -1.482 1.645 1.00 0.00 O ATOM 313 CB CYS A 20 9.102 -3.747 -0.588 1.00 0.00 C ATOM 314 SG CYS A 20 8.159 -4.313 -2.055 1.00 0.00 S ATOM 0 H CYS A 20 6.807 -2.834 -0.547 1.00 0.00 H new ATOM 0 HA CYS A 20 8.244 -4.639 1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.535 -2.770 -0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.932 -4.433 -0.418 1.00 0.00 H new ATOM 319 N PRO A 21 9.842 -3.103 2.511 1.00 0.00 N ATOM 320 CA PRO A 21 10.478 -2.218 3.479 1.00 0.00 C ATOM 321 C PRO A 21 10.994 -0.946 2.837 1.00 0.00 C ATOM 322 O PRO A 21 11.903 -0.962 2.007 1.00 0.00 O ATOM 323 CB PRO A 21 11.618 -3.047 4.037 1.00 0.00 C ATOM 324 CG PRO A 21 11.158 -4.457 3.884 1.00 0.00 C ATOM 325 CD PRO A 21 10.335 -4.485 2.620 1.00 0.00 C ATOM 0 HA PRO A 21 9.779 -1.883 4.245 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.544 -2.869 3.490 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.813 -2.803 5.081 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.005 -5.139 3.814 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.566 -4.771 4.744 1.00 0.00 H new ATOM 0 HD2 PRO A 21 10.935 -4.768 1.755 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.516 -5.201 2.688 1.00 0.00 H new ATOM 333 N GLY A 22 10.369 0.141 3.220 1.00 0.00 N ATOM 334 CA GLY A 22 10.715 1.437 2.687 1.00 0.00 C ATOM 335 C GLY A 22 9.510 2.155 2.109 1.00 0.00 C ATOM 336 O GLY A 22 9.427 3.378 2.176 1.00 0.00 O ATOM 0 H GLY A 22 9.612 0.153 3.904 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.157 2.047 3.475 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.473 1.320 1.912 1.00 0.00 H new ATOM 340 N LEU A 23 8.579 1.394 1.539 1.00 0.00 N ATOM 341 CA LEU A 23 7.383 1.969 0.944 1.00 0.00 C ATOM 342 C LEU A 23 6.172 1.737 1.841 1.00 0.00 C ATOM 343 O LEU A 23 6.079 0.707 2.517 1.00 0.00 O ATOM 344 CB LEU A 23 7.147 1.348 -0.434 1.00 0.00 C ATOM 345 CG LEU A 23 8.318 1.464 -1.410 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.046 0.650 -2.665 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.576 2.920 -1.764 1.00 0.00 C ATOM 0 H LEU A 23 8.633 0.377 1.478 1.00 0.00 H new ATOM 0 HA LEU A 23 7.525 3.044 0.835 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.907 0.293 -0.303 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.273 1.820 -0.883 1.00 0.00 H new ATOM 0 HG LEU A 23 9.210 1.065 -0.927 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.889 0.744 -3.349 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.911 -0.398 -2.397 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.143 1.020 -3.150 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.413 2.983 -2.460 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.686 3.345 -2.228 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.814 3.478 -0.858 1.00 0.00 H new ATOM 359 N ILE A 24 5.246 2.686 1.848 1.00 0.00 N ATOM 360 CA ILE A 24 4.041 2.573 2.662 1.00 0.00 C ATOM 361 C ILE A 24 2.793 2.928 1.855 1.00 0.00 C ATOM 362 O ILE A 24 2.766 3.925 1.139 1.00 0.00 O ATOM 363 CB ILE A 24 4.106 3.472 3.919 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.499 4.906 3.543 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.081 2.894 4.938 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.495 5.869 4.712 1.00 0.00 C ATOM 0 H ILE A 24 5.305 3.544 1.299 1.00 0.00 H new ATOM 0 HA ILE A 24 3.981 1.533 2.981 1.00 0.00 H new ATOM 0 HB ILE A 24 3.115 3.502 4.371 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.494 4.895 3.097 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.812 5.273 2.780 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.114 3.539 5.816 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.752 1.897 5.232 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.075 2.832 4.496 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.783 6.862 4.367 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.496 5.911 5.145 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.203 5.528 5.467 1.00 0.00 H new ATOM 378 N CYS A 25 1.761 2.098 1.967 1.00 0.00 N ATOM 379 CA CYS A 25 0.511 2.327 1.243 1.00 0.00 C ATOM 380 C CYS A 25 -0.205 3.579 1.744 1.00 0.00 C ATOM 381 O CYS A 25 -0.244 3.849 2.944 1.00 0.00 O ATOM 382 CB CYS A 25 -0.420 1.120 1.367 1.00 0.00 C ATOM 383 SG CYS A 25 0.044 -0.299 0.320 1.00 0.00 S ATOM 0 H CYS A 25 1.763 1.261 2.551 1.00 0.00 H new ATOM 0 HA CYS A 25 0.770 2.473 0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.440 0.797 2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.433 1.430 1.110 1.00 0.00 H new ATOM 0 HG CYS A 25 1.339 -0.375 0.241 1.00 0.00 H new ATOM 388 N GLY A 26 -0.770 4.334 0.811 1.00 0.00 N ATOM 389 CA GLY A 26 -1.480 5.549 1.150 1.00 0.00 C ATOM 390 C GLY A 26 -2.777 5.693 0.370 1.00 0.00 C ATOM 391 O GLY A 26 -3.714 4.923 0.578 1.00 0.00 O ATOM 0 H GLY A 26 -0.747 4.122 -0.186 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.698 5.555 2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.841 6.409 0.951 1.00 0.00 H new ATOM 395 N PRO A 27 -2.860 6.686 -0.537 1.00 0.00 N ATOM 396 CA PRO A 27 -4.065 6.944 -1.351 1.00 0.00 C ATOM 397 C PRO A 27 -4.326 5.878 -2.420 1.00 0.00 C ATOM 398 O PRO A 27 -4.305 6.163 -3.616 1.00 0.00 O ATOM 399 CB PRO A 27 -3.769 8.298 -2.000 1.00 0.00 C ATOM 400 CG PRO A 27 -2.282 8.379 -2.049 1.00 0.00 C ATOM 401 CD PRO A 27 -1.783 7.650 -0.832 1.00 0.00 C ATOM 0 HA PRO A 27 -4.966 6.929 -0.738 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.202 8.361 -2.998 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.191 9.117 -1.417 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.897 7.923 -2.961 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.948 9.417 -2.046 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.836 7.146 -1.027 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.615 8.331 0.002 1.00 0.00 H new ATOM 409 N PHE A 28 -4.565 4.653 -1.961 1.00 0.00 N ATOM 410 CA PHE A 28 -4.835 3.499 -2.827 1.00 0.00 C ATOM 411 C PHE A 28 -3.609 3.151 -3.674 1.00 0.00 C ATOM 412 O PHE A 28 -3.696 2.381 -4.627 1.00 0.00 O ATOM 413 CB PHE A 28 -6.086 3.719 -3.715 1.00 0.00 C ATOM 414 CG PHE A 28 -7.386 3.715 -2.951 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.608 4.607 -1.911 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.390 2.819 -3.281 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.803 4.602 -1.217 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.586 2.810 -2.591 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.793 3.702 -1.558 1.00 0.00 C ATOM 0 H PHE A 28 -4.578 4.426 -0.967 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.050 2.651 -2.177 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.986 4.670 -4.237 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.121 2.940 -4.476 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.837 5.314 -1.641 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.235 2.119 -4.088 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.962 5.301 -0.409 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.359 2.105 -2.859 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.728 3.696 -1.017 1.00 0.00 H new ATOM 429 N VAL A 29 -2.460 3.687 -3.278 1.00 0.00 N ATOM 430 CA VAL A 29 -1.191 3.429 -3.943 1.00 0.00 C ATOM 431 C VAL A 29 -0.106 3.537 -2.893 1.00 0.00 C ATOM 432 O VAL A 29 -0.334 4.131 -1.840 1.00 0.00 O ATOM 433 CB VAL A 29 -0.876 4.422 -5.097 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.817 4.219 -6.275 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.936 5.862 -4.606 1.00 0.00 C ATOM 0 H VAL A 29 -2.384 4.318 -2.480 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.244 2.440 -4.398 1.00 0.00 H new ATOM 0 HB VAL A 29 0.138 4.217 -5.439 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.570 4.929 -7.065 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.711 3.203 -6.654 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.845 4.380 -5.951 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.712 6.538 -5.432 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.934 6.075 -4.224 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.205 6.006 -3.811 1.00 0.00 H new ATOM 445 N CYS A 30 1.045 2.973 -3.152 1.00 0.00 N ATOM 446 CA CYS A 30 2.132 3.024 -2.194 1.00 0.00 C ATOM 447 C CYS A 30 2.982 4.272 -2.428 1.00 0.00 C ATOM 448 O CYS A 30 3.006 4.825 -3.530 1.00 0.00 O ATOM 449 CB CYS A 30 2.986 1.764 -2.311 1.00 0.00 C ATOM 450 SG CYS A 30 3.864 1.324 -0.787 1.00 0.00 S ATOM 0 H CYS A 30 1.259 2.473 -4.015 1.00 0.00 H new ATOM 0 HA CYS A 30 1.718 3.073 -1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.347 0.931 -2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.714 1.904 -3.110 1.00 0.00 H new ATOM 455 N VAL A 31 3.677 4.721 -1.400 1.00 0.00 N ATOM 456 CA VAL A 31 4.524 5.893 -1.515 1.00 0.00 C ATOM 457 C VAL A 31 5.817 5.674 -0.748 1.00 0.00 C ATOM 458 O VAL A 31 5.856 4.745 0.082 1.00 0.00 O ATOM 459 CB VAL A 31 3.835 7.182 -0.998 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.654 7.565 -1.879 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.391 7.021 0.449 1.00 0.00 C ATOM 462 OXT VAL A 31 6.788 6.422 -1.003 1.00 0.00 O ATOM 0 H VAL A 31 3.672 4.291 -0.475 1.00 0.00 H new ATOM 0 HA VAL A 31 4.729 6.033 -2.576 1.00 0.00 H new ATOM 0 HB VAL A 31 4.567 7.988 -1.043 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.191 8.473 -1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.001 7.741 -2.897 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.923 6.756 -1.880 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.911 7.939 0.787 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.685 6.194 0.523 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.259 6.814 1.075 1.00 0.00 H new