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= -0.0142 USER MOD Single : A 4 LYS NZ :NH3+ -153:sc= 0.146 (180deg=-1.71) USER MOD Single : A 5 LYS NZ :NH3+ -159:sc= 1.1 (180deg=0.976) USER MOD Single : A 25 CYS SG : rot 16:sc= 0.735 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 5.999 -7.990 -1.092 1.00 0.00 N ATOM 14 CA CYS A 2 5.887 -6.548 -0.947 1.00 0.00 C ATOM 15 C CYS A 2 5.365 -5.919 -2.236 1.00 0.00 C ATOM 16 O CYS A 2 5.804 -6.263 -3.333 1.00 0.00 O ATOM 17 CB CYS A 2 7.235 -5.957 -0.544 1.00 0.00 C ATOM 18 SG CYS A 2 8.518 -5.956 -1.836 1.00 0.00 S ATOM 0 HA CYS A 2 5.169 -6.324 -0.158 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.076 -4.930 -0.215 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.612 -6.512 0.315 1.00 0.00 H new ATOM 23 N SER A 3 4.406 -5.023 -2.088 1.00 0.00 N ATOM 24 CA SER A 3 3.792 -4.352 -3.219 1.00 0.00 C ATOM 25 C SER A 3 4.667 -3.205 -3.717 1.00 0.00 C ATOM 26 O SER A 3 5.286 -2.492 -2.921 1.00 0.00 O ATOM 27 CB SER A 3 2.409 -3.825 -2.816 1.00 0.00 C ATOM 28 OG SER A 3 1.724 -3.265 -3.921 1.00 0.00 O ATOM 0 H SER A 3 4.032 -4.741 -1.182 1.00 0.00 H new ATOM 0 HA SER A 3 3.684 -5.070 -4.032 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.818 -4.638 -2.394 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.519 -3.072 -2.035 1.00 0.00 H new ATOM 0 HG SER A 3 0.846 -2.940 -3.631 1.00 0.00 H new ATOM 34 N LYS A 4 4.692 -3.018 -5.035 1.00 0.00 N ATOM 35 CA LYS A 4 5.457 -1.940 -5.645 1.00 0.00 C ATOM 36 C LYS A 4 4.826 -0.601 -5.273 1.00 0.00 C ATOM 37 O LYS A 4 3.619 -0.517 -5.035 1.00 0.00 O ATOM 38 CB LYS A 4 5.514 -2.098 -7.169 1.00 0.00 C ATOM 39 CG LYS A 4 6.357 -3.274 -7.643 1.00 0.00 C ATOM 40 CD LYS A 4 6.134 -3.552 -9.124 1.00 0.00 C ATOM 41 CE LYS A 4 4.853 -4.339 -9.353 1.00 0.00 C ATOM 42 NZ LYS A 4 4.061 -3.813 -10.501 1.00 0.00 N ATOM 0 H LYS A 4 4.188 -3.603 -5.701 1.00 0.00 H new ATOM 0 HA LYS A 4 6.480 -1.978 -5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.499 -2.216 -7.549 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.912 -1.181 -7.604 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.412 -3.064 -7.465 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.106 -4.162 -7.062 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.087 -2.610 -9.670 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.982 -4.109 -9.523 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.100 -5.385 -9.534 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.244 -4.307 -8.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.055 -4.033 -10.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.185 -2.782 -10.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.390 -4.257 -11.382 1.00 0.00 H new ATOM 56 N LYS A 5 5.648 0.430 -5.181 1.00 0.00 N ATOM 57 CA LYS A 5 5.176 1.750 -4.785 1.00 0.00 C ATOM 58 C LYS A 5 3.984 2.250 -5.591 1.00 0.00 C ATOM 59 O LYS A 5 2.959 2.598 -5.043 1.00 0.00 O ATOM 60 CB LYS A 5 6.313 2.776 -4.861 1.00 0.00 C ATOM 61 CG LYS A 5 5.825 4.217 -4.793 1.00 0.00 C ATOM 62 CD LYS A 5 6.898 5.172 -4.316 1.00 0.00 C ATOM 63 CE LYS A 5 6.404 6.608 -4.367 1.00 0.00 C ATOM 64 NZ LYS A 5 7.083 7.461 -3.353 1.00 0.00 N ATOM 0 H LYS A 5 6.648 0.380 -5.375 1.00 0.00 H new ATOM 0 HA LYS A 5 4.834 1.640 -3.756 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.011 2.596 -4.043 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.865 2.629 -5.789 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.480 4.527 -5.779 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.968 4.275 -4.123 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.189 4.919 -3.297 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.787 5.066 -4.937 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.578 7.017 -5.362 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.327 6.629 -4.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.504 8.304 -3.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.206 6.922 -2.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.014 7.754 -3.713 1.00 0.00 H new ATOM 78 N TRP A 6 4.111 2.328 -6.877 1.00 0.00 N ATOM 79 CA TRP A 6 3.024 2.857 -7.670 1.00 0.00 C ATOM 80 C TRP A 6 1.939 1.823 -7.944 1.00 0.00 C ATOM 81 O TRP A 6 1.149 1.980 -8.873 1.00 0.00 O ATOM 82 CB TRP A 6 3.581 3.480 -8.946 1.00 0.00 C ATOM 83 CG TRP A 6 4.763 4.378 -8.674 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.063 3.990 -8.519 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.749 5.800 -8.476 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.862 5.083 -8.288 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.080 6.204 -8.254 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.748 6.772 -8.482 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.430 7.536 -8.042 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.095 8.093 -8.267 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.427 8.464 -8.052 1.00 0.00 C ATOM 0 H TRP A 6 4.937 2.041 -7.402 1.00 0.00 H new ATOM 0 HA TRP A 6 2.527 3.638 -7.095 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.879 2.689 -9.634 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.797 4.054 -9.440 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.413 2.970 -8.571 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.874 5.062 -8.162 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.718 6.497 -8.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.457 7.825 -7.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.326 8.851 -8.265 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.667 9.505 -7.891 1.00 0.00 H new ATOM 102 N GLU A 7 1.857 0.800 -7.095 1.00 0.00 N ATOM 103 CA GLU A 7 0.798 -0.192 -7.245 1.00 0.00 C ATOM 104 C GLU A 7 -0.474 0.354 -6.623 1.00 0.00 C ATOM 105 O GLU A 7 -0.428 1.016 -5.584 1.00 0.00 O ATOM 106 CB GLU A 7 1.132 -1.527 -6.582 1.00 0.00 C ATOM 107 CG GLU A 7 2.281 -2.286 -7.215 1.00 0.00 C ATOM 108 CD GLU A 7 2.132 -2.495 -8.706 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.393 -1.553 -9.473 1.00 0.00 O ATOM 110 OE2 GLU A 7 1.811 -3.627 -9.122 1.00 0.00 O ATOM 0 H GLU A 7 2.494 0.639 -6.315 1.00 0.00 H new ATOM 0 HA GLU A 7 0.678 -0.379 -8.312 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.370 -1.346 -5.534 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.244 -2.158 -6.603 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.208 -1.746 -7.025 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.373 -3.258 -6.729 1.00 0.00 H new ATOM 299 N CYS A 19 3.727 -3.142 1.406 1.00 0.00 N ATOM 300 CA CYS A 19 4.788 -2.675 0.515 1.00 0.00 C ATOM 301 C CYS A 19 6.153 -3.182 0.948 1.00 0.00 C ATOM 302 O CYS A 19 6.306 -3.758 2.026 1.00 0.00 O ATOM 303 CB CYS A 19 4.826 -1.165 0.528 1.00 0.00 C ATOM 304 SG CYS A 19 3.356 -0.379 -0.186 1.00 0.00 S ATOM 0 HA CYS A 19 4.569 -3.058 -0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.943 -0.824 1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.706 -0.830 -0.021 1.00 0.00 H new ATOM 309 N CYS A 20 7.151 -2.928 0.111 1.00 0.00 N ATOM 310 CA CYS A 20 8.519 -3.313 0.413 1.00 0.00 C ATOM 311 C CYS A 20 9.045 -2.396 1.498 1.00 0.00 C ATOM 312 O CYS A 20 8.557 -1.274 1.636 1.00 0.00 O ATOM 313 CB CYS A 20 9.397 -3.206 -0.831 1.00 0.00 C ATOM 314 SG CYS A 20 8.684 -3.987 -2.322 1.00 0.00 S ATOM 0 H CYS A 20 7.035 -2.455 -0.785 1.00 0.00 H new ATOM 0 HA CYS A 20 8.540 -4.349 0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.584 -2.153 -1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.363 -3.665 -0.621 1.00 0.00 H new ATOM 319 N PRO A 21 10.025 -2.844 2.291 1.00 0.00 N ATOM 320 CA PRO A 21 10.578 -2.028 3.364 1.00 0.00 C ATOM 321 C PRO A 21 10.996 -0.656 2.873 1.00 0.00 C ATOM 322 O PRO A 21 11.891 -0.515 2.040 1.00 0.00 O ATOM 323 CB PRO A 21 11.780 -2.820 3.847 1.00 0.00 C ATOM 324 CG PRO A 21 11.464 -4.234 3.492 1.00 0.00 C ATOM 325 CD PRO A 21 10.662 -4.168 2.218 1.00 0.00 C ATOM 0 HA PRO A 21 9.848 -1.841 4.152 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.697 -2.485 3.362 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.926 -2.704 4.921 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.376 -4.815 3.351 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.897 -4.719 4.286 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.297 -4.261 1.337 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.924 -4.968 2.165 1.00 0.00 H new ATOM 333 N GLY A 22 10.310 0.337 3.386 1.00 0.00 N ATOM 334 CA GLY A 22 10.565 1.706 3.004 1.00 0.00 C ATOM 335 C GLY A 22 9.351 2.360 2.374 1.00 0.00 C ATOM 336 O GLY A 22 9.150 3.564 2.513 1.00 0.00 O ATOM 0 H GLY A 22 9.566 0.222 4.074 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.868 2.276 3.882 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.398 1.736 2.301 1.00 0.00 H new ATOM 340 N LEU A 23 8.540 1.565 1.680 1.00 0.00 N ATOM 341 CA LEU A 23 7.345 2.070 1.026 1.00 0.00 C ATOM 342 C LEU A 23 6.106 1.693 1.831 1.00 0.00 C ATOM 343 O LEU A 23 6.097 0.663 2.512 1.00 0.00 O ATOM 344 CB LEU A 23 7.254 1.490 -0.387 1.00 0.00 C ATOM 345 CG LEU A 23 8.496 1.689 -1.257 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.367 0.906 -2.554 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.715 3.167 -1.547 1.00 0.00 C ATOM 0 H LEU A 23 8.694 0.564 1.558 1.00 0.00 H new ATOM 0 HA LEU A 23 7.400 3.157 0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.051 0.422 -0.311 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.400 1.941 -0.893 1.00 0.00 H new ATOM 0 HG LEU A 23 9.362 1.314 -0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.259 1.059 -3.161 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.258 -0.155 -2.329 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.491 1.252 -3.103 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.603 3.288 -2.167 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.848 3.567 -2.073 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.851 3.706 -0.609 1.00 0.00 H new ATOM 359 N ILE A 24 5.064 2.515 1.759 1.00 0.00 N ATOM 360 CA ILE A 24 3.826 2.246 2.491 1.00 0.00 C ATOM 361 C ILE A 24 2.588 2.669 1.693 1.00 0.00 C ATOM 362 O ILE A 24 2.533 3.774 1.150 1.00 0.00 O ATOM 363 CB ILE A 24 3.776 2.949 3.882 1.00 0.00 C ATOM 364 CG1 ILE A 24 3.978 4.474 3.769 1.00 0.00 C ATOM 365 CG2 ILE A 24 4.793 2.340 4.840 1.00 0.00 C ATOM 366 CD1 ILE A 24 5.416 4.915 3.560 1.00 0.00 C ATOM 0 H ILE A 24 5.049 3.371 1.204 1.00 0.00 H new ATOM 0 HA ILE A 24 3.819 1.167 2.644 1.00 0.00 H new ATOM 0 HB ILE A 24 2.778 2.783 4.287 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.375 4.845 2.940 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.597 4.944 4.676 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.737 2.849 5.802 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.575 1.281 4.976 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.795 2.454 4.427 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.457 6.002 3.493 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.025 4.580 4.400 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.800 4.480 2.637 1.00 0.00 H new ATOM 378 N CYS A 25 1.590 1.784 1.628 1.00 0.00 N ATOM 379 CA CYS A 25 0.346 2.083 0.910 1.00 0.00 C ATOM 380 C CYS A 25 -0.436 3.175 1.634 1.00 0.00 C ATOM 381 O CYS A 25 -0.582 3.134 2.858 1.00 0.00 O ATOM 382 CB CYS A 25 -0.522 0.828 0.763 1.00 0.00 C ATOM 383 SG CYS A 25 0.214 -0.466 -0.289 1.00 0.00 S ATOM 0 H CYS A 25 1.617 0.860 2.060 1.00 0.00 H new ATOM 0 HA CYS A 25 0.611 2.435 -0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.712 0.412 1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.488 1.114 0.347 1.00 0.00 H new ATOM 0 HG CYS A 25 1.483 -0.231 -0.442 1.00 0.00 H new ATOM 388 N GLY A 26 -0.930 4.152 0.881 1.00 0.00 N ATOM 389 CA GLY A 26 -1.679 5.241 1.478 1.00 0.00 C ATOM 390 C GLY A 26 -2.793 5.761 0.583 1.00 0.00 C ATOM 391 O GLY A 26 -3.946 5.358 0.733 1.00 0.00 O ATOM 0 H GLY A 26 -0.825 4.209 -0.132 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.107 4.905 2.422 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.997 6.059 1.711 1.00 0.00 H new ATOM 395 N PRO A 27 -2.486 6.673 -0.359 1.00 0.00 N ATOM 396 CA PRO A 27 -3.482 7.260 -1.270 1.00 0.00 C ATOM 397 C PRO A 27 -3.916 6.301 -2.376 1.00 0.00 C ATOM 398 O PRO A 27 -3.812 6.613 -3.562 1.00 0.00 O ATOM 399 CB PRO A 27 -2.763 8.483 -1.866 1.00 0.00 C ATOM 400 CG PRO A 27 -1.463 8.597 -1.131 1.00 0.00 C ATOM 401 CD PRO A 27 -1.152 7.225 -0.607 1.00 0.00 C ATOM 0 HA PRO A 27 -4.403 7.509 -0.742 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -2.596 8.355 -2.936 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.361 9.386 -1.743 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -0.672 8.949 -1.793 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.539 9.316 -0.316 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.595 6.630 -1.331 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.553 7.264 0.303 1.00 0.00 H new ATOM 409 N PHE A 28 -4.387 5.133 -1.959 1.00 0.00 N ATOM 410 CA PHE A 28 -4.841 4.070 -2.865 1.00 0.00 C ATOM 411 C PHE A 28 -3.670 3.545 -3.699 1.00 0.00 C ATOM 412 O PHE A 28 -3.859 2.787 -4.648 1.00 0.00 O ATOM 413 CB PHE A 28 -6.012 4.539 -3.770 1.00 0.00 C ATOM 414 CG PHE A 28 -7.312 4.762 -3.038 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.353 5.471 -1.846 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.498 4.264 -3.552 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.548 5.675 -1.183 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.696 4.466 -2.895 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.721 5.173 -1.709 1.00 0.00 C ATOM 0 H PHE A 28 -4.468 4.888 -0.972 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.224 3.253 -2.254 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.724 5.466 -4.265 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.172 3.796 -4.552 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.439 5.869 -1.431 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.486 3.710 -4.479 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.564 6.226 -0.255 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.612 4.071 -3.308 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.657 5.333 -1.194 1.00 0.00 H new ATOM 429 N VAL A 29 -2.457 3.927 -3.297 1.00 0.00 N ATOM 430 CA VAL A 29 -1.223 3.503 -3.940 1.00 0.00 C ATOM 431 C VAL A 29 -0.138 3.518 -2.882 1.00 0.00 C ATOM 432 O VAL A 29 -0.339 4.081 -1.804 1.00 0.00 O ATOM 433 CB VAL A 29 -0.778 4.420 -5.118 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.744 4.326 -6.291 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.638 5.865 -4.656 1.00 0.00 C ATOM 0 H VAL A 29 -2.307 4.549 -2.503 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.393 2.514 -4.366 1.00 0.00 H new ATOM 0 HB VAL A 29 0.196 4.069 -5.458 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.404 4.978 -7.096 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.782 3.297 -6.649 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.738 4.635 -5.969 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.326 6.487 -5.495 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.596 6.220 -4.277 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.109 5.923 -3.864 1.00 0.00 H new ATOM 445 N CYS A 30 0.996 2.934 -3.175 1.00 0.00 N ATOM 446 CA CYS A 30 2.093 2.920 -2.231 1.00 0.00 C ATOM 447 C CYS A 30 2.961 4.157 -2.444 1.00 0.00 C ATOM 448 O CYS A 30 3.005 4.716 -3.542 1.00 0.00 O ATOM 449 CB CYS A 30 2.909 1.637 -2.393 1.00 0.00 C ATOM 450 SG CYS A 30 4.073 1.312 -1.039 1.00 0.00 S ATOM 0 H CYS A 30 1.187 2.461 -4.058 1.00 0.00 H new ATOM 0 HA CYS A 30 1.703 2.941 -1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.224 0.793 -2.477 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.465 1.690 -3.329 1.00 0.00 H new ATOM 455 N VAL A 31 3.639 4.604 -1.408 1.00 0.00 N ATOM 456 CA VAL A 31 4.485 5.777 -1.523 1.00 0.00 C ATOM 457 C VAL A 31 5.794 5.542 -0.792 1.00 0.00 C ATOM 458 O VAL A 31 5.836 4.626 0.051 1.00 0.00 O ATOM 459 CB VAL A 31 3.807 7.051 -0.959 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.533 7.383 -1.725 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.508 6.898 0.526 1.00 0.00 C ATOM 462 OXT VAL A 31 6.772 6.266 -1.088 1.00 0.00 O ATOM 0 H VAL A 31 3.623 4.177 -0.482 1.00 0.00 H new ATOM 0 HA VAL A 31 4.667 5.939 -2.585 1.00 0.00 H new ATOM 0 HB VAL A 31 4.506 7.878 -1.086 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.080 8.282 -1.306 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.773 7.553 -2.774 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.832 6.552 -1.644 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.032 7.806 0.897 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.839 6.050 0.677 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.438 6.728 1.069 1.00 0.00 H new