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+ 172:sc= 0.0189 (180deg=-0.743!) USER MOD Single : A 5 LYS NZ :NH3+ -163:sc= 1.13 (180deg=0.98) USER MOD Single : A 25 CYS SG : rot 180:sc= -0.0215 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 5.000 -7.767 -1.245 1.00 0.00 N ATOM 14 CA CYS A 2 4.986 -6.313 -1.181 1.00 0.00 C ATOM 15 C CYS A 2 4.749 -5.742 -2.574 1.00 0.00 C ATOM 16 O CYS A 2 5.391 -6.150 -3.541 1.00 0.00 O ATOM 17 CB CYS A 2 6.297 -5.793 -0.592 1.00 0.00 C ATOM 18 SG CYS A 2 7.798 -6.137 -1.561 1.00 0.00 S ATOM 0 HA CYS A 2 4.175 -5.989 -0.529 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.211 -4.714 -0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.423 -6.224 0.401 1.00 0.00 H new ATOM 23 N SER A 3 3.803 -4.823 -2.673 1.00 0.00 N ATOM 24 CA SER A 3 3.460 -4.210 -3.945 1.00 0.00 C ATOM 25 C SER A 3 4.379 -3.032 -4.254 1.00 0.00 C ATOM 26 O SER A 3 4.915 -2.396 -3.342 1.00 0.00 O ATOM 27 CB SER A 3 2.004 -3.746 -3.917 1.00 0.00 C ATOM 28 OG SER A 3 1.138 -4.823 -3.599 1.00 0.00 O ATOM 0 H SER A 3 3.256 -4.483 -1.882 1.00 0.00 H new ATOM 0 HA SER A 3 3.590 -4.954 -4.731 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.886 -2.949 -3.183 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.732 -3.329 -4.887 1.00 0.00 H new ATOM 0 HG SER A 3 0.211 -4.504 -3.585 1.00 0.00 H new ATOM 34 N LYS A 4 4.543 -2.742 -5.541 1.00 0.00 N ATOM 35 CA LYS A 4 5.378 -1.629 -5.978 1.00 0.00 C ATOM 36 C LYS A 4 4.764 -0.302 -5.537 1.00 0.00 C ATOM 37 O LYS A 4 3.581 -0.231 -5.212 1.00 0.00 O ATOM 38 CB LYS A 4 5.575 -1.647 -7.500 1.00 0.00 C ATOM 39 CG LYS A 4 6.780 -2.463 -7.959 1.00 0.00 C ATOM 40 CD LYS A 4 6.635 -3.946 -7.647 1.00 0.00 C ATOM 41 CE LYS A 4 6.246 -4.755 -8.879 1.00 0.00 C ATOM 42 NZ LYS A 4 4.897 -4.397 -9.392 1.00 0.00 N ATOM 0 H LYS A 4 4.107 -3.264 -6.301 1.00 0.00 H new ATOM 0 HA LYS A 4 6.357 -1.738 -5.511 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.677 -2.050 -7.968 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.687 -0.622 -7.854 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.915 -2.333 -9.033 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.679 -2.080 -7.476 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.575 -4.325 -7.246 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.881 -4.081 -6.872 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.985 -4.593 -9.664 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.268 -5.817 -8.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.734 -4.873 -10.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.174 -4.701 -8.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.838 -3.367 -9.524 1.00 0.00 H new ATOM 56 N LYS A 5 5.575 0.739 -5.495 1.00 0.00 N ATOM 57 CA LYS A 5 5.106 2.046 -5.057 1.00 0.00 C ATOM 58 C LYS A 5 3.856 2.500 -5.799 1.00 0.00 C ATOM 59 O LYS A 5 2.802 2.673 -5.209 1.00 0.00 O ATOM 60 CB LYS A 5 6.216 3.095 -5.204 1.00 0.00 C ATOM 61 CG LYS A 5 5.717 4.522 -5.044 1.00 0.00 C ATOM 62 CD LYS A 5 6.808 5.469 -4.591 1.00 0.00 C ATOM 63 CE LYS A 5 6.296 6.900 -4.543 1.00 0.00 C ATOM 64 NZ LYS A 5 7.031 7.717 -3.539 1.00 0.00 N ATOM 0 H LYS A 5 6.560 0.708 -5.758 1.00 0.00 H new ATOM 0 HA LYS A 5 4.839 1.946 -4.005 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.990 2.902 -4.461 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.681 2.987 -6.184 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.309 4.870 -5.993 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.901 4.540 -4.321 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.166 5.173 -3.605 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.657 5.405 -5.271 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.398 7.356 -5.528 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.233 6.898 -4.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.486 8.577 -3.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.160 7.163 -2.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.961 7.982 -3.921 1.00 0.00 H new ATOM 78 N TRP A 6 3.964 2.696 -7.080 1.00 0.00 N ATOM 79 CA TRP A 6 2.831 3.150 -7.858 1.00 0.00 C ATOM 80 C TRP A 6 1.915 1.987 -8.227 1.00 0.00 C ATOM 81 O TRP A 6 1.273 2.002 -9.275 1.00 0.00 O ATOM 82 CB TRP A 6 3.322 3.902 -9.095 1.00 0.00 C ATOM 83 CG TRP A 6 4.477 4.827 -8.805 1.00 0.00 C ATOM 84 CD1 TRP A 6 5.796 4.483 -8.722 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.418 6.235 -8.527 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.562 5.590 -8.451 1.00 0.00 N ATOM 87 CE2 TRP A 6 5.739 6.677 -8.325 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.381 7.167 -8.444 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.048 8.006 -8.046 1.00 0.00 C ATOM 90 CZ3 TRP A 6 3.688 8.485 -8.164 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.012 8.895 -7.970 1.00 0.00 C ATOM 0 H TRP A 6 4.820 2.551 -7.615 1.00 0.00 H new ATOM 0 HA TRP A 6 2.239 3.837 -7.254 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.623 3.181 -9.855 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.498 4.480 -9.513 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.182 3.483 -8.851 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.578 5.601 -8.359 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.356 6.863 -8.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.069 8.323 -7.895 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.892 9.212 -8.094 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.219 9.933 -7.756 1.00 0.00 H new ATOM 102 N GLU A 7 1.856 0.988 -7.348 1.00 0.00 N ATOM 103 CA GLU A 7 0.997 -0.174 -7.577 1.00 0.00 C ATOM 104 C GLU A 7 -0.455 0.168 -7.219 1.00 0.00 C ATOM 105 O GLU A 7 -1.019 1.145 -7.708 1.00 0.00 O ATOM 106 CB GLU A 7 1.464 -1.359 -6.731 1.00 0.00 C ATOM 107 CG GLU A 7 1.227 -2.717 -7.365 1.00 0.00 C ATOM 108 CD GLU A 7 2.465 -3.245 -8.051 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.863 -2.695 -9.096 1.00 0.00 O ATOM 110 OE2 GLU A 7 3.081 -4.197 -7.524 1.00 0.00 O ATOM 0 H GLU A 7 2.387 0.958 -6.478 1.00 0.00 H new ATOM 0 HA GLU A 7 1.057 -0.445 -8.631 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.529 -1.247 -6.529 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.952 -1.327 -5.769 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.907 -3.424 -6.599 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.415 -2.643 -8.089 1.00 0.00 H new ATOM 299 N CYS A 19 3.563 -2.941 1.565 1.00 0.00 N ATOM 300 CA CYS A 19 4.675 -2.564 0.699 1.00 0.00 C ATOM 301 C CYS A 19 6.006 -3.077 1.225 1.00 0.00 C ATOM 302 O CYS A 19 6.135 -3.405 2.407 1.00 0.00 O ATOM 303 CB CYS A 19 4.741 -1.057 0.603 1.00 0.00 C ATOM 304 SG CYS A 19 3.317 -0.303 -0.241 1.00 0.00 S ATOM 0 HA CYS A 19 4.500 -3.012 -0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.815 -0.643 1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.653 -0.777 0.075 1.00 0.00 H new ATOM 309 N CYS A 20 6.995 -3.139 0.337 1.00 0.00 N ATOM 310 CA CYS A 20 8.321 -3.603 0.705 1.00 0.00 C ATOM 311 C CYS A 20 8.898 -2.656 1.742 1.00 0.00 C ATOM 312 O CYS A 20 8.525 -1.480 1.768 1.00 0.00 O ATOM 313 CB CYS A 20 9.240 -3.640 -0.517 1.00 0.00 C ATOM 314 SG CYS A 20 8.459 -4.275 -2.045 1.00 0.00 S ATOM 0 H CYS A 20 6.898 -2.872 -0.643 1.00 0.00 H new ATOM 0 HA CYS A 20 8.247 -4.612 1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.610 -2.632 -0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.106 -4.259 -0.284 1.00 0.00 H new ATOM 319 N PRO A 21 9.797 -3.132 2.616 1.00 0.00 N ATOM 320 CA PRO A 21 10.389 -2.287 3.645 1.00 0.00 C ATOM 321 C PRO A 21 10.948 -1.002 3.067 1.00 0.00 C ATOM 322 O PRO A 21 11.877 -1.006 2.260 1.00 0.00 O ATOM 323 CB PRO A 21 11.496 -3.145 4.232 1.00 0.00 C ATOM 324 CG PRO A 21 11.053 -4.547 3.983 1.00 0.00 C ATOM 325 CD PRO A 21 10.301 -4.515 2.678 1.00 0.00 C ATOM 0 HA PRO A 21 9.656 -1.972 4.388 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.453 -2.940 3.753 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.625 -2.953 5.297 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.907 -5.222 3.926 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.417 -4.905 4.792 1.00 0.00 H new ATOM 0 HD2 PRO A 21 10.950 -4.746 1.833 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.488 -5.241 2.663 1.00 0.00 H new ATOM 333 N GLY A 22 10.340 0.086 3.477 1.00 0.00 N ATOM 334 CA GLY A 22 10.730 1.393 3.001 1.00 0.00 C ATOM 335 C GLY A 22 9.570 2.133 2.363 1.00 0.00 C ATOM 336 O GLY A 22 9.464 3.350 2.488 1.00 0.00 O ATOM 0 H GLY A 22 9.568 0.092 4.144 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.122 1.980 3.832 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.537 1.289 2.276 1.00 0.00 H new ATOM 340 N LEU A 23 8.698 1.394 1.683 1.00 0.00 N ATOM 341 CA LEU A 23 7.543 1.980 1.024 1.00 0.00 C ATOM 342 C LEU A 23 6.306 1.806 1.896 1.00 0.00 C ATOM 343 O LEU A 23 6.188 0.814 2.623 1.00 0.00 O ATOM 344 CB LEU A 23 7.314 1.326 -0.346 1.00 0.00 C ATOM 345 CG LEU A 23 8.443 1.494 -1.375 1.00 0.00 C ATOM 346 CD1 LEU A 23 9.614 0.572 -1.068 1.00 0.00 C ATOM 347 CD2 LEU A 23 7.919 1.227 -2.775 1.00 0.00 C ATOM 0 H LEU A 23 8.773 0.382 1.576 1.00 0.00 H new ATOM 0 HA LEU A 23 7.730 3.043 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.146 0.260 -0.193 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.398 1.735 -0.772 1.00 0.00 H new ATOM 0 HG LEU A 23 8.801 2.522 -1.317 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.395 0.715 -1.814 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.010 0.803 -0.079 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.277 -0.464 -1.090 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.728 1.349 -3.496 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.533 0.209 -2.831 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.119 1.931 -3.005 1.00 0.00 H new ATOM 359 N ILE A 24 5.385 2.755 1.832 1.00 0.00 N ATOM 360 CA ILE A 24 4.167 2.676 2.630 1.00 0.00 C ATOM 361 C ILE A 24 2.923 2.970 1.795 1.00 0.00 C ATOM 362 O ILE A 24 2.876 3.943 1.048 1.00 0.00 O ATOM 363 CB ILE A 24 4.204 3.640 3.838 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.600 5.054 3.392 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.157 3.121 4.906 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.564 6.079 4.507 1.00 0.00 C ATOM 0 H ILE A 24 5.454 3.584 1.241 1.00 0.00 H new ATOM 0 HA ILE A 24 4.115 1.651 2.998 1.00 0.00 H new ATOM 0 HB ILE A 24 3.204 3.690 4.269 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.605 5.024 2.971 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.930 5.375 2.595 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.170 3.812 5.749 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.823 2.141 5.246 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.161 3.038 4.489 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.856 7.053 4.115 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.554 6.139 4.914 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.256 5.783 5.296 1.00 0.00 H new ATOM 378 N CYS A 25 1.916 2.115 1.932 1.00 0.00 N ATOM 379 CA CYS A 25 0.663 2.285 1.200 1.00 0.00 C ATOM 380 C CYS A 25 -0.092 3.511 1.717 1.00 0.00 C ATOM 381 O CYS A 25 -0.058 3.809 2.912 1.00 0.00 O ATOM 382 CB CYS A 25 -0.207 1.033 1.334 1.00 0.00 C ATOM 383 SG CYS A 25 -1.792 1.128 0.437 1.00 0.00 S ATOM 0 H CYS A 25 1.941 1.298 2.542 1.00 0.00 H new ATOM 0 HA CYS A 25 0.896 2.436 0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.354 0.173 0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.410 0.856 2.390 1.00 0.00 H new ATOM 0 HG CYS A 25 -2.455 0.023 0.609 1.00 0.00 H new ATOM 388 N GLY A 26 -0.759 4.222 0.816 1.00 0.00 N ATOM 389 CA GLY A 26 -1.497 5.408 1.200 1.00 0.00 C ATOM 390 C GLY A 26 -2.779 5.592 0.403 1.00 0.00 C ATOM 391 O GLY A 26 -3.740 4.847 0.595 1.00 0.00 O ATOM 0 H GLY A 26 -0.801 3.996 -0.178 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.740 5.351 2.261 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.863 6.284 1.065 1.00 0.00 H new ATOM 395 N PRO A 27 -2.828 6.597 -0.492 1.00 0.00 N ATOM 396 CA PRO A 27 -4.013 6.903 -1.316 1.00 0.00 C ATOM 397 C PRO A 27 -4.290 5.859 -2.398 1.00 0.00 C ATOM 398 O PRO A 27 -4.254 6.161 -3.590 1.00 0.00 O ATOM 399 CB PRO A 27 -3.676 8.259 -1.958 1.00 0.00 C ATOM 400 CG PRO A 27 -2.464 8.756 -1.241 1.00 0.00 C ATOM 401 CD PRO A 27 -1.734 7.536 -0.764 1.00 0.00 C ATOM 0 HA PRO A 27 -4.917 6.912 -0.707 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.482 8.150 -3.025 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.506 8.958 -1.855 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.836 9.352 -1.904 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.742 9.396 -0.404 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.048 7.152 -1.519 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.143 7.740 0.129 1.00 0.00 H new ATOM 409 N PHE A 28 -4.552 4.634 -1.956 1.00 0.00 N ATOM 410 CA PHE A 28 -4.832 3.497 -2.840 1.00 0.00 C ATOM 411 C PHE A 28 -3.598 3.144 -3.667 1.00 0.00 C ATOM 412 O PHE A 28 -3.677 2.368 -4.617 1.00 0.00 O ATOM 413 CB PHE A 28 -6.058 3.754 -3.756 1.00 0.00 C ATOM 414 CG PHE A 28 -7.377 3.793 -3.029 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.581 4.650 -1.959 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.421 2.974 -3.432 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.797 4.688 -1.304 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.640 3.009 -2.782 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.827 3.866 -1.716 1.00 0.00 C ATOM 0 H PHE A 28 -4.577 4.395 -0.965 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.082 2.647 -2.206 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.915 4.701 -4.277 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.098 2.974 -4.517 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.779 5.296 -1.633 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.280 2.300 -4.264 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.942 5.360 -0.471 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.445 2.367 -3.107 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.778 3.893 -1.205 1.00 0.00 H new ATOM 429 N VAL A 29 -2.450 3.689 -3.266 1.00 0.00 N ATOM 430 CA VAL A 29 -1.180 3.433 -3.927 1.00 0.00 C ATOM 431 C VAL A 29 -0.082 3.548 -2.890 1.00 0.00 C ATOM 432 O VAL A 29 -0.289 4.144 -1.834 1.00 0.00 O ATOM 433 CB VAL A 29 -0.874 4.422 -5.087 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.833 4.227 -6.252 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.917 5.863 -4.596 1.00 0.00 C ATOM 0 H VAL A 29 -2.379 4.323 -2.470 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.234 2.438 -4.368 1.00 0.00 H new ATOM 0 HB VAL A 29 0.133 4.208 -5.444 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.591 4.934 -7.045 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.741 3.210 -6.633 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.855 4.397 -5.914 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.700 6.537 -5.425 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.908 6.083 -4.200 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.174 6.002 -3.811 1.00 0.00 H new ATOM 445 N CYS A 30 1.069 2.991 -3.180 1.00 0.00 N ATOM 446 CA CYS A 30 2.185 3.049 -2.259 1.00 0.00 C ATOM 447 C CYS A 30 3.014 4.301 -2.525 1.00 0.00 C ATOM 448 O CYS A 30 2.999 4.843 -3.632 1.00 0.00 O ATOM 449 CB CYS A 30 3.050 1.798 -2.412 1.00 0.00 C ATOM 450 SG CYS A 30 4.074 1.433 -0.958 1.00 0.00 S ATOM 0 H CYS A 30 1.260 2.491 -4.048 1.00 0.00 H new ATOM 0 HA CYS A 30 1.805 3.091 -1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.404 0.943 -2.614 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.698 1.920 -3.280 1.00 0.00 H new ATOM 455 N VAL A 31 3.736 4.764 -1.524 1.00 0.00 N ATOM 456 CA VAL A 31 4.569 5.942 -1.676 1.00 0.00 C ATOM 457 C VAL A 31 5.898 5.730 -0.969 1.00 0.00 C ATOM 458 O VAL A 31 5.977 4.811 -0.129 1.00 0.00 O ATOM 459 CB VAL A 31 3.893 7.224 -1.125 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.687 7.612 -1.967 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.490 7.044 0.332 1.00 0.00 C ATOM 462 OXT VAL A 31 6.855 6.474 -1.282 1.00 0.00 O ATOM 0 H VAL A 31 3.763 4.343 -0.596 1.00 0.00 H new ATOM 0 HA VAL A 31 4.726 6.086 -2.745 1.00 0.00 H new ATOM 0 HB VAL A 31 4.622 8.033 -1.181 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.233 8.514 -1.558 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.004 7.799 -2.993 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.959 6.801 -1.955 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.018 7.957 0.695 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.787 6.215 0.415 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.376 6.831 0.931 1.00 0.00 H new