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+ 174:sc= 0.136 (180deg=-0.38) USER MOD Single : A 5 LYS NZ :NH3+ 179:sc= 1.08 (180deg=1.01) USER MOD Single : A 25 CYS SG : rot 29:sc= 1.45 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 6.094 -7.962 -1.193 1.00 0.00 N ATOM 14 CA CYS A 2 5.945 -6.527 -1.018 1.00 0.00 C ATOM 15 C CYS A 2 5.382 -5.888 -2.281 1.00 0.00 C ATOM 16 O CYS A 2 5.823 -6.181 -3.391 1.00 0.00 O ATOM 17 CB CYS A 2 7.286 -5.912 -0.627 1.00 0.00 C ATOM 18 SG CYS A 2 8.557 -5.885 -1.930 1.00 0.00 S ATOM 0 HA CYS A 2 5.235 -6.336 -0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.112 -4.889 -0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.681 -6.462 0.228 1.00 0.00 H new ATOM 23 N SER A 3 4.378 -5.048 -2.095 1.00 0.00 N ATOM 24 CA SER A 3 3.712 -4.377 -3.197 1.00 0.00 C ATOM 25 C SER A 3 4.566 -3.238 -3.753 1.00 0.00 C ATOM 26 O SER A 3 5.246 -2.533 -3.000 1.00 0.00 O ATOM 27 CB SER A 3 2.366 -3.835 -2.717 1.00 0.00 C ATOM 28 OG SER A 3 1.666 -4.814 -1.962 1.00 0.00 O ATOM 0 H SER A 3 4.002 -4.812 -1.176 1.00 0.00 H new ATOM 0 HA SER A 3 3.557 -5.098 -3.999 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.524 -2.945 -2.108 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.765 -3.532 -3.574 1.00 0.00 H new ATOM 0 HG SER A 3 0.808 -4.445 -1.663 1.00 0.00 H new ATOM 34 N LYS A 4 4.508 -3.056 -5.069 1.00 0.00 N ATOM 35 CA LYS A 4 5.247 -1.993 -5.740 1.00 0.00 C ATOM 36 C LYS A 4 4.731 -0.636 -5.266 1.00 0.00 C ATOM 37 O LYS A 4 3.553 -0.494 -4.951 1.00 0.00 O ATOM 38 CB LYS A 4 5.092 -2.136 -7.262 1.00 0.00 C ATOM 39 CG LYS A 4 5.760 -1.035 -8.073 1.00 0.00 C ATOM 40 CD LYS A 4 5.599 -1.249 -9.578 1.00 0.00 C ATOM 41 CE LYS A 4 4.139 -1.204 -10.022 1.00 0.00 C ATOM 42 NZ LYS A 4 3.506 -2.554 -10.048 1.00 0.00 N ATOM 0 H LYS A 4 3.951 -3.637 -5.696 1.00 0.00 H new ATOM 0 HA LYS A 4 6.306 -2.067 -5.494 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.506 -3.097 -7.568 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.030 -2.155 -7.506 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.332 -0.072 -7.797 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.821 -0.995 -7.825 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.162 -0.484 -10.113 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.030 -2.212 -9.853 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.578 -0.557 -9.348 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.079 -0.759 -11.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.492 -2.458 -10.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.957 -3.135 -10.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.627 -3.012 -9.122 1.00 0.00 H new ATOM 56 N LYS A 5 5.609 0.352 -5.184 1.00 0.00 N ATOM 57 CA LYS A 5 5.208 1.673 -4.715 1.00 0.00 C ATOM 58 C LYS A 5 4.011 2.220 -5.483 1.00 0.00 C ATOM 59 O LYS A 5 2.990 2.543 -4.913 1.00 0.00 O ATOM 60 CB LYS A 5 6.370 2.671 -4.804 1.00 0.00 C ATOM 61 CG LYS A 5 5.914 4.120 -4.705 1.00 0.00 C ATOM 62 CD LYS A 5 7.011 5.042 -4.214 1.00 0.00 C ATOM 63 CE LYS A 5 6.548 6.490 -4.234 1.00 0.00 C ATOM 64 NZ LYS A 5 7.253 7.309 -3.209 1.00 0.00 N ATOM 0 H LYS A 5 6.595 0.268 -5.433 1.00 0.00 H new ATOM 0 HA LYS A 5 4.917 1.551 -3.672 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.082 2.464 -4.005 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.897 2.525 -5.747 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.571 4.457 -5.683 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.061 4.184 -4.029 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.301 4.762 -3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.895 4.929 -4.842 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.724 6.914 -5.222 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.473 6.531 -4.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.923 8.294 -3.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.051 6.929 -2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.278 7.277 -3.384 1.00 0.00 H new ATOM 78 N TRP A 6 4.129 2.330 -6.770 1.00 0.00 N ATOM 79 CA TRP A 6 3.042 2.869 -7.558 1.00 0.00 C ATOM 80 C TRP A 6 1.977 1.814 -7.840 1.00 0.00 C ATOM 81 O TRP A 6 1.253 1.892 -8.829 1.00 0.00 O ATOM 82 CB TRP A 6 3.600 3.494 -8.833 1.00 0.00 C ATOM 83 CG TRP A 6 4.810 4.355 -8.567 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.102 3.931 -8.437 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.837 5.773 -8.350 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.932 4.996 -8.202 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.181 6.138 -8.141 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.862 6.772 -8.329 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.570 7.457 -7.914 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.248 8.079 -8.100 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.592 8.411 -7.899 1.00 0.00 C ATOM 0 H TRP A 6 4.956 2.059 -7.302 1.00 0.00 H new ATOM 0 HA TRP A 6 2.541 3.652 -6.989 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.866 2.704 -9.536 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.826 4.096 -9.309 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.424 2.903 -8.509 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.945 4.945 -8.091 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.822 6.527 -8.489 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.607 7.716 -7.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.500 8.857 -8.076 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.862 9.443 -7.728 1.00 0.00 H new ATOM 102 N GLU A 7 1.862 0.851 -6.930 1.00 0.00 N ATOM 103 CA GLU A 7 0.848 -0.186 -7.048 1.00 0.00 C ATOM 104 C GLU A 7 -0.457 0.358 -6.494 1.00 0.00 C ATOM 105 O GLU A 7 -0.445 1.130 -5.533 1.00 0.00 O ATOM 106 CB GLU A 7 1.229 -1.444 -6.267 1.00 0.00 C ATOM 107 CG GLU A 7 0.654 -2.718 -6.852 1.00 0.00 C ATOM 108 CD GLU A 7 1.437 -3.176 -8.059 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.578 -3.652 -7.880 1.00 0.00 O ATOM 110 OE2 GLU A 7 0.951 -3.006 -9.194 1.00 0.00 O ATOM 0 H GLU A 7 2.458 0.769 -6.106 1.00 0.00 H new ATOM 0 HA GLU A 7 0.753 -0.459 -8.099 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.315 -1.527 -6.235 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.887 -1.340 -5.237 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.659 -3.502 -6.095 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.386 -2.553 -7.133 1.00 0.00 H new ATOM 299 N CYS A 19 3.796 -3.194 1.411 1.00 0.00 N ATOM 300 CA CYS A 19 4.843 -2.683 0.532 1.00 0.00 C ATOM 301 C CYS A 19 6.226 -3.142 0.964 1.00 0.00 C ATOM 302 O CYS A 19 6.410 -3.654 2.071 1.00 0.00 O ATOM 303 CB CYS A 19 4.812 -1.173 0.554 1.00 0.00 C ATOM 304 SG CYS A 19 3.305 -0.452 -0.161 1.00 0.00 S ATOM 0 HA CYS A 19 4.652 -3.069 -0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.911 -0.833 1.585 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.677 -0.794 0.009 1.00 0.00 H new ATOM 309 N CYS A 20 7.201 -2.933 0.088 1.00 0.00 N ATOM 310 CA CYS A 20 8.581 -3.292 0.377 1.00 0.00 C ATOM 311 C CYS A 20 9.106 -2.379 1.467 1.00 0.00 C ATOM 312 O CYS A 20 8.606 -1.266 1.623 1.00 0.00 O ATOM 313 CB CYS A 20 9.446 -3.154 -0.876 1.00 0.00 C ATOM 314 SG CYS A 20 8.722 -3.907 -2.376 1.00 0.00 S ATOM 0 H CYS A 20 7.059 -2.515 -0.832 1.00 0.00 H new ATOM 0 HA CYS A 20 8.621 -4.330 0.707 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.625 -2.096 -1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.416 -3.612 -0.686 1.00 0.00 H new ATOM 319 N PRO A 21 10.102 -2.826 2.245 1.00 0.00 N ATOM 320 CA PRO A 21 10.658 -2.017 3.321 1.00 0.00 C ATOM 321 C PRO A 21 11.050 -0.636 2.838 1.00 0.00 C ATOM 322 O PRO A 21 11.923 -0.473 1.985 1.00 0.00 O ATOM 323 CB PRO A 21 11.877 -2.799 3.777 1.00 0.00 C ATOM 324 CG PRO A 21 11.575 -4.213 3.409 1.00 0.00 C ATOM 325 CD PRO A 21 10.756 -4.140 2.146 1.00 0.00 C ATOM 0 HA PRO A 21 9.939 -1.849 4.122 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.782 -2.445 3.284 1.00 0.00 H new ATOM 0 HB3 PRO A 21 12.037 -2.694 4.850 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.492 -4.780 3.249 1.00 0.00 H new ATOM 0 HG3 PRO A 21 11.024 -4.715 4.204 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.381 -4.213 1.256 1.00 0.00 H new ATOM 0 HD3 PRO A 21 10.028 -4.949 2.091 1.00 0.00 H new ATOM 333 N GLY A 22 10.363 0.341 3.378 1.00 0.00 N ATOM 334 CA GLY A 22 10.590 1.717 3.003 1.00 0.00 C ATOM 335 C GLY A 22 9.357 2.345 2.382 1.00 0.00 C ATOM 336 O GLY A 22 9.131 3.544 2.524 1.00 0.00 O ATOM 0 H GLY A 22 9.638 0.208 4.083 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.885 2.289 3.883 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.419 1.769 2.297 1.00 0.00 H new ATOM 340 N LEU A 23 8.558 1.532 1.695 1.00 0.00 N ATOM 341 CA LEU A 23 7.347 2.007 1.054 1.00 0.00 C ATOM 342 C LEU A 23 6.133 1.650 1.903 1.00 0.00 C ATOM 343 O LEU A 23 6.133 0.625 2.590 1.00 0.00 O ATOM 344 CB LEU A 23 7.221 1.379 -0.336 1.00 0.00 C ATOM 345 CG LEU A 23 8.452 1.526 -1.232 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.288 0.700 -2.497 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.693 2.988 -1.576 1.00 0.00 C ATOM 0 H LEU A 23 8.734 0.535 1.571 1.00 0.00 H new ATOM 0 HA LEU A 23 7.396 3.091 0.953 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.001 0.318 -0.219 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.367 1.827 -0.843 1.00 0.00 H new ATOM 0 HG LEU A 23 9.321 1.156 -0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.172 0.815 -3.124 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.165 -0.350 -2.232 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.409 1.042 -3.043 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.573 3.071 -2.214 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.825 3.386 -2.101 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.854 3.556 -0.660 1.00 0.00 H new ATOM 359 N ILE A 24 5.104 2.483 1.856 1.00 0.00 N ATOM 360 CA ILE A 24 3.887 2.237 2.625 1.00 0.00 C ATOM 361 C ILE A 24 2.638 2.627 1.836 1.00 0.00 C ATOM 362 O ILE A 24 2.577 3.701 1.238 1.00 0.00 O ATOM 363 CB ILE A 24 3.886 3.004 3.970 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.270 4.474 3.754 1.00 0.00 C ATOM 365 CG2 ILE A 24 4.823 2.340 4.971 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.186 5.319 5.007 1.00 0.00 C ATOM 0 H ILE A 24 5.085 3.335 1.295 1.00 0.00 H new ATOM 0 HA ILE A 24 3.869 1.166 2.828 1.00 0.00 H new ATOM 0 HB ILE A 24 2.877 2.973 4.381 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.287 4.520 3.363 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.617 4.902 2.994 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.807 2.896 5.909 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.497 1.316 5.150 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.837 2.333 4.571 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.472 6.345 4.774 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.165 5.305 5.388 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.861 4.917 5.763 1.00 0.00 H new ATOM 378 N CYS A 25 1.639 1.742 1.836 1.00 0.00 N ATOM 379 CA CYS A 25 0.384 2.000 1.128 1.00 0.00 C ATOM 380 C CYS A 25 -0.296 3.255 1.680 1.00 0.00 C ATOM 381 O CYS A 25 -0.320 3.470 2.893 1.00 0.00 O ATOM 382 CB CYS A 25 -0.565 0.804 1.256 1.00 0.00 C ATOM 383 SG CYS A 25 0.060 -0.736 0.505 1.00 0.00 S ATOM 0 H CYS A 25 1.674 0.843 2.317 1.00 0.00 H new ATOM 0 HA CYS A 25 0.618 2.155 0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.763 0.624 2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.517 1.060 0.792 1.00 0.00 H new ATOM 0 HG CYS A 25 1.360 -0.739 0.539 1.00 0.00 H new ATOM 388 N GLY A 26 -0.832 4.087 0.793 1.00 0.00 N ATOM 389 CA GLY A 26 -1.479 5.310 1.223 1.00 0.00 C ATOM 390 C GLY A 26 -2.701 5.674 0.391 1.00 0.00 C ATOM 391 O GLY A 26 -3.730 5.004 0.477 1.00 0.00 O ATOM 0 H GLY A 26 -0.829 3.935 -0.216 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.777 5.207 2.266 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.760 6.128 1.176 1.00 0.00 H new ATOM 395 N PRO A 27 -2.619 6.757 -0.407 1.00 0.00 N ATOM 396 CA PRO A 27 -3.736 7.242 -1.246 1.00 0.00 C ATOM 397 C PRO A 27 -4.086 6.322 -2.418 1.00 0.00 C ATOM 398 O PRO A 27 -3.966 6.706 -3.581 1.00 0.00 O ATOM 399 CB PRO A 27 -3.230 8.595 -1.758 1.00 0.00 C ATOM 400 CG PRO A 27 -1.746 8.485 -1.719 1.00 0.00 C ATOM 401 CD PRO A 27 -1.427 7.615 -0.536 1.00 0.00 C ATOM 0 HA PRO A 27 -4.661 7.292 -0.671 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.586 8.794 -2.769 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.583 9.413 -1.130 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.363 8.047 -2.640 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.284 9.467 -1.617 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.525 7.026 -0.703 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.259 8.207 0.364 1.00 0.00 H new ATOM 409 N PHE A 28 -4.517 5.110 -2.086 1.00 0.00 N ATOM 410 CA PHE A 28 -4.901 4.087 -3.067 1.00 0.00 C ATOM 411 C PHE A 28 -3.686 3.623 -3.871 1.00 0.00 C ATOM 412 O PHE A 28 -3.818 2.900 -4.854 1.00 0.00 O ATOM 413 CB PHE A 28 -6.041 4.573 -4.001 1.00 0.00 C ATOM 414 CG PHE A 28 -7.382 4.705 -3.322 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.512 5.376 -2.114 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.516 4.157 -3.901 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.743 5.495 -1.500 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.750 4.274 -3.290 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.864 4.943 -2.088 1.00 0.00 C ATOM 0 H PHE A 28 -4.613 4.801 -1.119 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.290 3.233 -2.512 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.763 5.539 -4.423 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.135 3.876 -4.834 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.640 5.810 -1.649 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.434 3.632 -4.841 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.829 6.020 -0.560 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.625 3.842 -3.753 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.827 5.035 -1.609 1.00 0.00 H new ATOM 429 N VAL A 29 -2.500 4.013 -3.405 1.00 0.00 N ATOM 430 CA VAL A 29 -1.236 3.633 -4.018 1.00 0.00 C ATOM 431 C VAL A 29 -0.190 3.630 -2.921 1.00 0.00 C ATOM 432 O VAL A 29 -0.410 4.221 -1.865 1.00 0.00 O ATOM 433 CB VAL A 29 -0.770 4.594 -5.150 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.683 4.508 -6.365 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.687 6.029 -4.646 1.00 0.00 C ATOM 0 H VAL A 29 -2.393 4.607 -2.583 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.371 2.656 -4.483 1.00 0.00 H new ATOM 0 HB VAL A 29 0.227 4.278 -5.457 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.328 5.192 -7.136 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.677 3.489 -6.753 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.698 4.781 -6.077 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.359 6.681 -5.456 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.669 6.349 -4.297 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.026 6.085 -3.824 1.00 0.00 H new ATOM 445 N CYS A 30 0.933 2.995 -3.153 1.00 0.00 N ATOM 446 CA CYS A 30 1.991 2.962 -2.160 1.00 0.00 C ATOM 447 C CYS A 30 2.915 4.162 -2.372 1.00 0.00 C ATOM 448 O CYS A 30 2.985 4.713 -3.473 1.00 0.00 O ATOM 449 CB CYS A 30 2.765 1.645 -2.267 1.00 0.00 C ATOM 450 SG CYS A 30 3.918 1.331 -0.901 1.00 0.00 S ATOM 0 H CYS A 30 1.142 2.494 -4.016 1.00 0.00 H new ATOM 0 HA CYS A 30 1.564 3.021 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.051 0.823 -2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.323 1.642 -3.203 1.00 0.00 H new ATOM 455 N VAL A 31 3.614 4.582 -1.338 1.00 0.00 N ATOM 456 CA VAL A 31 4.515 5.717 -1.458 1.00 0.00 C ATOM 457 C VAL A 31 5.794 5.453 -0.683 1.00 0.00 C ATOM 458 O VAL A 31 5.784 4.549 0.172 1.00 0.00 O ATOM 459 CB VAL A 31 3.878 7.035 -0.952 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.743 7.482 -1.864 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.384 6.885 0.480 1.00 0.00 C ATOM 462 OXT VAL A 31 6.801 6.146 -0.956 1.00 0.00 O ATOM 0 H VAL A 31 3.579 4.160 -0.410 1.00 0.00 H new ATOM 0 HA VAL A 31 4.733 5.836 -2.519 1.00 0.00 H new ATOM 0 HB VAL A 31 4.650 7.804 -0.970 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.315 8.410 -1.484 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.128 7.646 -2.871 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.973 6.711 -1.891 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.941 7.824 0.812 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.635 6.094 0.526 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.222 6.629 1.129 1.00 0.00 H new