USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 145 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 4 GLN : amide:sc= -0.546 K(o=-0.55,f=-1.2) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N CYS A 3 -9.380 6.087 -0.564 1.00 0.00 N ATOM 38 CA CYS A 3 -8.021 5.644 -0.494 1.00 0.00 C ATOM 39 C CYS A 3 -7.441 5.992 0.852 1.00 0.00 C ATOM 40 O CYS A 3 -8.067 6.729 1.632 1.00 0.00 O ATOM 41 CB CYS A 3 -7.181 6.222 -1.637 1.00 0.00 C ATOM 42 SG CYS A 3 -7.093 8.054 -1.697 1.00 0.00 S ATOM 0 HA CYS A 3 -8.002 4.560 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.168 5.829 -1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.588 5.863 -2.582 1.00 0.00 H new ATOM 47 N GLN A 4 -6.287 5.463 1.149 1.00 0.00 N ATOM 48 CA GLN A 4 -5.673 5.714 2.414 1.00 0.00 C ATOM 49 C GLN A 4 -4.391 6.486 2.227 1.00 0.00 C ATOM 50 O GLN A 4 -3.798 6.481 1.136 1.00 0.00 O ATOM 51 CB GLN A 4 -5.441 4.409 3.158 1.00 0.00 C ATOM 52 CG GLN A 4 -4.317 3.546 2.637 1.00 0.00 C ATOM 53 CD GLN A 4 -4.188 2.265 3.416 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.505 2.202 4.611 1.00 0.00 O ATOM 55 NE2 GLN A 4 -3.730 1.246 2.777 1.00 0.00 N ATOM 0 H GLN A 4 -5.755 4.854 0.527 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.342 6.324 3.021 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.241 4.640 4.204 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.363 3.828 3.130 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.493 3.316 1.586 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.379 4.099 2.690 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.478 1.332 1.792 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.619 0.352 3.255 1.00 0.00 H new ATOM 64 N GLU A 5 -3.983 7.138 3.269 1.00 0.00 N ATOM 65 CA GLU A 5 -2.808 7.972 3.280 1.00 0.00 C ATOM 66 C GLU A 5 -1.514 7.172 3.099 1.00 0.00 C ATOM 67 O GLU A 5 -1.515 5.935 3.074 1.00 0.00 O ATOM 68 CB GLU A 5 -2.765 8.752 4.568 1.00 0.00 C ATOM 69 CG GLU A 5 -3.833 9.804 4.703 1.00 0.00 C ATOM 70 CD GLU A 5 -3.892 10.360 6.093 1.00 0.00 C ATOM 71 OE1 GLU A 5 -3.007 11.150 6.479 1.00 0.00 O ATOM 72 OE2 GLU A 5 -4.805 9.991 6.852 1.00 0.00 O ATOM 0 H GLU A 5 -4.468 7.108 4.166 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.875 8.651 2.430 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.853 8.055 5.402 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.790 9.231 4.654 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.640 10.611 3.996 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.801 9.376 4.441 1.00 0.00 H new ATOM 79 N LYS A 6 -0.421 7.888 2.988 1.00 0.00 N ATOM 80 CA LYS A 6 0.866 7.284 2.746 1.00 0.00 C ATOM 81 C LYS A 6 1.377 6.500 3.959 1.00 0.00 C ATOM 82 O LYS A 6 1.656 5.329 3.858 1.00 0.00 O ATOM 83 CB LYS A 6 1.876 8.368 2.288 1.00 0.00 C ATOM 84 CG LYS A 6 1.992 9.506 3.269 1.00 0.00 C ATOM 85 CD LYS A 6 2.674 10.758 2.732 1.00 0.00 C ATOM 86 CE LYS A 6 4.139 10.573 2.416 1.00 0.00 C ATOM 87 NZ LYS A 6 4.783 11.868 2.118 1.00 0.00 N ATOM 0 H LYS A 6 -0.399 8.905 3.063 1.00 0.00 H new ATOM 0 HA LYS A 6 0.755 6.553 1.945 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.856 7.911 2.151 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.568 8.759 1.318 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.992 9.774 3.610 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.544 9.157 4.142 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.156 11.082 1.829 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.569 11.559 3.464 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.640 10.099 3.260 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.249 9.903 1.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.789 11.714 1.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.318 12.307 1.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.696 12.497 2.942 1.00 0.00 H new ATOM 101 N TRP A 7 1.362 7.097 5.109 1.00 0.00 N ATOM 102 CA TRP A 7 1.928 6.464 6.293 1.00 0.00 C ATOM 103 C TRP A 7 0.952 5.512 6.967 1.00 0.00 C ATOM 104 O TRP A 7 1.070 5.217 8.163 1.00 0.00 O ATOM 105 CB TRP A 7 2.455 7.509 7.262 1.00 0.00 C ATOM 106 CG TRP A 7 3.571 8.327 6.695 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.540 9.650 6.391 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.878 7.867 6.331 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.749 10.044 5.878 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.582 8.973 5.833 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.525 6.630 6.384 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.889 8.884 5.392 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.829 6.546 5.939 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.493 7.669 5.450 1.00 0.00 C ATOM 0 H TRP A 7 0.967 8.024 5.269 1.00 0.00 H new ATOM 0 HA TRP A 7 2.769 5.854 5.963 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.639 8.171 7.552 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.801 7.013 8.169 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.687 10.298 6.533 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.985 10.990 5.578 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.015 5.757 6.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.412 9.750 5.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.342 5.596 5.970 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.513 7.571 5.109 1.00 0.00 H new ATOM 125 N GLU A 8 0.023 5.004 6.195 1.00 0.00 N ATOM 126 CA GLU A 8 -0.929 4.060 6.672 1.00 0.00 C ATOM 127 C GLU A 8 -0.337 2.683 6.625 1.00 0.00 C ATOM 128 O GLU A 8 0.749 2.504 6.100 1.00 0.00 O ATOM 129 CB GLU A 8 -2.208 4.127 5.881 1.00 0.00 C ATOM 130 CG GLU A 8 -2.988 5.391 6.120 1.00 0.00 C ATOM 131 CD GLU A 8 -3.291 5.606 7.579 1.00 0.00 C ATOM 132 OE1 GLU A 8 -4.084 4.832 8.153 1.00 0.00 O ATOM 133 OE2 GLU A 8 -2.745 6.556 8.181 1.00 0.00 O ATOM 0 H GLU A 8 -0.086 5.244 5.209 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.177 4.304 7.705 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.975 4.047 4.819 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.831 3.270 6.137 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.423 6.242 5.739 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.922 5.351 5.559 1.00 0.00 H new ATOM 140 N TYR A 9 -1.070 1.717 7.129 1.00 0.00 N ATOM 141 CA TYR A 9 -0.587 0.352 7.237 1.00 0.00 C ATOM 142 C TYR A 9 -0.227 -0.257 5.872 1.00 0.00 C ATOM 143 O TYR A 9 0.676 -1.090 5.788 1.00 0.00 O ATOM 144 CB TYR A 9 -1.616 -0.528 7.949 1.00 0.00 C ATOM 145 CG TYR A 9 -2.017 -0.041 9.325 1.00 0.00 C ATOM 146 CD1 TYR A 9 -1.118 -0.044 10.381 1.00 0.00 C ATOM 147 CD2 TYR A 9 -3.302 0.412 9.566 1.00 0.00 C ATOM 148 CE1 TYR A 9 -1.495 0.395 11.635 1.00 0.00 C ATOM 149 CE2 TYR A 9 -3.685 0.851 10.811 1.00 0.00 C ATOM 150 CZ TYR A 9 -2.781 0.841 11.840 1.00 0.00 C ATOM 151 OH TYR A 9 -3.161 1.275 13.082 1.00 0.00 O ATOM 0 H TYR A 9 -2.019 1.852 7.477 1.00 0.00 H new ATOM 0 HA TYR A 9 0.329 0.389 7.827 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.509 -0.596 7.327 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -1.212 -1.537 8.038 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.109 -0.394 10.221 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.019 0.421 8.759 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.786 0.388 12.449 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.693 1.202 10.977 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.099 1.557 13.057 1.00 0.00 H new ATOM 161 N CYS A 10 -0.963 0.151 4.824 1.00 0.00 N ATOM 162 CA CYS A 10 -0.762 -0.330 3.435 1.00 0.00 C ATOM 163 C CYS A 10 -1.014 -1.850 3.353 1.00 0.00 C ATOM 164 O CYS A 10 -0.613 -2.527 2.408 1.00 0.00 O ATOM 165 CB CYS A 10 0.660 0.043 2.898 1.00 0.00 C ATOM 166 SG CYS A 10 0.943 -0.345 1.107 1.00 0.00 S ATOM 0 H CYS A 10 -1.721 0.828 4.911 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.486 0.172 2.794 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.823 1.109 3.054 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.407 -0.484 3.492 1.00 0.00 H new ATOM 322 N CYS A 20 -3.203 2.543 -1.655 1.00 0.00 N ATOM 323 CA CYS A 20 -3.116 3.801 -0.956 1.00 0.00 C ATOM 324 C CYS A 20 -3.633 4.825 -1.927 1.00 0.00 C ATOM 325 O CYS A 20 -4.086 4.458 -3.024 1.00 0.00 O ATOM 326 CB CYS A 20 -1.657 4.164 -0.560 1.00 0.00 C ATOM 327 SG CYS A 20 -0.857 3.088 0.681 1.00 0.00 S ATOM 0 HA CYS A 20 -3.683 3.756 -0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.046 4.156 -1.463 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.651 5.186 -0.180 1.00 0.00 H new ATOM 332 N CYS A 21 -3.634 6.057 -1.539 1.00 0.00 N ATOM 333 CA CYS A 21 -3.975 7.129 -2.448 1.00 0.00 C ATOM 334 C CYS A 21 -2.998 7.186 -3.635 1.00 0.00 C ATOM 335 O CYS A 21 -1.814 6.859 -3.494 1.00 0.00 O ATOM 336 CB CYS A 21 -4.068 8.458 -1.708 1.00 0.00 C ATOM 337 SG CYS A 21 -5.481 8.550 -0.556 1.00 0.00 S ATOM 0 H CYS A 21 -3.402 6.360 -0.593 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.961 6.925 -2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.145 8.621 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.149 9.266 -2.436 1.00 0.00 H new ATOM 342 N PRO A 22 -3.495 7.569 -4.816 1.00 0.00 N ATOM 343 CA PRO A 22 -2.704 7.578 -6.040 1.00 0.00 C ATOM 344 C PRO A 22 -1.579 8.602 -5.998 1.00 0.00 C ATOM 345 O PRO A 22 -1.793 9.772 -5.670 1.00 0.00 O ATOM 346 CB PRO A 22 -3.717 7.915 -7.136 1.00 0.00 C ATOM 347 CG PRO A 22 -4.836 8.599 -6.433 1.00 0.00 C ATOM 348 CD PRO A 22 -4.861 8.052 -5.037 1.00 0.00 C ATOM 0 HA PRO A 22 -2.203 6.624 -6.203 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.276 8.560 -7.896 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.062 7.015 -7.644 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.686 9.679 -6.424 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.783 8.413 -6.939 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.134 8.820 -4.313 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.589 7.247 -4.938 1.00 0.00 H new ATOM 356 N GLY A 23 -0.393 8.155 -6.315 1.00 0.00 N ATOM 357 CA GLY A 23 0.757 9.028 -6.300 1.00 0.00 C ATOM 358 C GLY A 23 1.722 8.652 -5.210 1.00 0.00 C ATOM 359 O GLY A 23 2.784 9.250 -5.069 1.00 0.00 O ATOM 0 H GLY A 23 -0.195 7.192 -6.587 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.262 8.983 -7.265 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.431 10.058 -6.159 1.00 0.00 H new ATOM 363 N LEU A 24 1.359 7.660 -4.440 1.00 0.00 N ATOM 364 CA LEU A 24 2.186 7.219 -3.350 1.00 0.00 C ATOM 365 C LEU A 24 2.808 5.898 -3.704 1.00 0.00 C ATOM 366 O LEU A 24 2.338 5.204 -4.610 1.00 0.00 O ATOM 367 CB LEU A 24 1.350 7.072 -2.083 1.00 0.00 C ATOM 368 CG LEU A 24 0.486 8.288 -1.736 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.454 7.969 -0.605 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.358 9.490 -1.396 1.00 0.00 C ATOM 0 H LEU A 24 0.489 7.139 -4.550 1.00 0.00 H new ATOM 0 HA LEU A 24 2.968 7.956 -3.170 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.701 6.203 -2.192 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.018 6.868 -1.246 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.113 8.542 -2.611 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.058 8.847 -0.375 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.106 7.146 -0.895 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.121 7.683 0.276 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.724 10.342 -1.153 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.989 9.251 -0.540 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.986 9.738 -2.252 1.00 0.00 H new ATOM 382 N ILE A 25 3.846 5.553 -3.028 1.00 0.00 N ATOM 383 CA ILE A 25 4.501 4.291 -3.257 1.00 0.00 C ATOM 384 C ILE A 25 4.587 3.520 -1.970 1.00 0.00 C ATOM 385 O ILE A 25 4.932 4.077 -0.934 1.00 0.00 O ATOM 386 CB ILE A 25 5.922 4.441 -3.871 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.808 5.376 -3.024 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.845 4.910 -5.320 1.00 0.00 C ATOM 389 CD1 ILE A 25 8.245 5.453 -3.488 1.00 0.00 C ATOM 0 H ILE A 25 4.273 6.127 -2.301 1.00 0.00 H new ATOM 0 HA ILE A 25 3.895 3.752 -3.985 1.00 0.00 H new ATOM 0 HB ILE A 25 6.391 3.457 -3.864 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.379 6.378 -3.039 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.790 5.037 -1.988 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.852 5.007 -5.725 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.285 4.183 -5.909 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.342 5.876 -5.363 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.801 6.131 -2.840 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.695 4.461 -3.446 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.277 5.823 -4.513 1.00 0.00 H new ATOM 401 N CYS A 26 4.237 2.273 -2.011 1.00 0.00 N ATOM 402 CA CYS A 26 4.344 1.451 -0.842 1.00 0.00 C ATOM 403 C CYS A 26 5.707 0.806 -0.885 1.00 0.00 C ATOM 404 O CYS A 26 5.908 -0.259 -1.495 1.00 0.00 O ATOM 405 CB CYS A 26 3.200 0.434 -0.774 1.00 0.00 C ATOM 406 SG CYS A 26 2.968 -0.384 0.848 1.00 0.00 S ATOM 0 H CYS A 26 3.875 1.800 -2.839 1.00 0.00 H new ATOM 0 HA CYS A 26 4.250 2.041 0.070 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.272 0.939 -1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.375 -0.334 -1.527 1.00 0.00 H new ATOM 411 N GLY A 27 6.657 1.525 -0.334 1.00 0.00 N ATOM 412 CA GLY A 27 8.035 1.141 -0.387 1.00 0.00 C ATOM 413 C GLY A 27 8.390 0.094 0.626 1.00 0.00 C ATOM 414 O GLY A 27 8.457 -1.094 0.277 1.00 0.00 O ATOM 0 H GLY A 27 6.487 2.398 0.166 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.264 0.766 -1.385 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.658 2.021 -0.226 1.00 0.00 H new ATOM 418 N PRO A 28 8.633 0.496 1.891 1.00 0.00 N ATOM 419 CA PRO A 28 9.004 -0.429 2.955 1.00 0.00 C ATOM 420 C PRO A 28 7.878 -1.422 3.283 1.00 0.00 C ATOM 421 O PRO A 28 7.881 -2.551 2.799 1.00 0.00 O ATOM 422 CB PRO A 28 9.326 0.484 4.145 1.00 0.00 C ATOM 423 CG PRO A 28 8.611 1.764 3.854 1.00 0.00 C ATOM 424 CD PRO A 28 8.588 1.898 2.366 1.00 0.00 C ATOM 0 HA PRO A 28 9.846 -1.061 2.674 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.985 0.046 5.083 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.400 0.644 4.240 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.599 1.746 4.259 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.123 2.609 4.313 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.688 2.409 2.023 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.440 2.473 2.002 1.00 0.00 H new ATOM 432 N PHE A 29 6.932 -1.007 4.088 1.00 0.00 N ATOM 433 CA PHE A 29 5.776 -1.821 4.367 1.00 0.00 C ATOM 434 C PHE A 29 4.548 -0.910 4.361 1.00 0.00 C ATOM 435 O PHE A 29 3.408 -1.346 4.532 1.00 0.00 O ATOM 436 CB PHE A 29 5.966 -2.520 5.725 1.00 0.00 C ATOM 437 CG PHE A 29 5.027 -3.660 5.985 1.00 0.00 C ATOM 438 CD1 PHE A 29 5.220 -4.877 5.360 1.00 0.00 C ATOM 439 CD2 PHE A 29 3.973 -3.524 6.857 1.00 0.00 C ATOM 440 CE1 PHE A 29 4.374 -5.938 5.601 1.00 0.00 C ATOM 441 CE2 PHE A 29 3.119 -4.578 7.103 1.00 0.00 C ATOM 442 CZ PHE A 29 3.318 -5.788 6.475 1.00 0.00 C ATOM 0 H PHE A 29 6.940 -0.105 4.564 1.00 0.00 H new ATOM 0 HA PHE A 29 5.641 -2.598 3.614 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.989 -2.890 5.787 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.846 -1.781 6.517 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.045 -4.999 4.673 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.812 -2.580 7.356 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.538 -6.884 5.107 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.293 -4.455 7.788 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.650 -6.615 6.666 1.00 0.00 H new ATOM 452 N VAL A 30 4.814 0.366 4.108 1.00 0.00 N ATOM 453 CA VAL A 30 3.821 1.414 4.099 1.00 0.00 C ATOM 454 C VAL A 30 4.052 2.287 2.875 1.00 0.00 C ATOM 455 O VAL A 30 5.071 2.125 2.175 1.00 0.00 O ATOM 456 CB VAL A 30 3.910 2.314 5.375 1.00 0.00 C ATOM 457 CG1 VAL A 30 3.639 1.516 6.635 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.265 3.001 5.472 1.00 0.00 C ATOM 0 H VAL A 30 5.754 0.701 3.899 1.00 0.00 H new ATOM 0 HA VAL A 30 2.836 0.949 4.080 1.00 0.00 H new ATOM 0 HB VAL A 30 3.140 3.080 5.282 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.709 2.172 7.503 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.639 1.085 6.585 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.374 0.716 6.724 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.296 3.619 6.369 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.052 2.248 5.523 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.419 3.628 4.594 1.00 0.00 H new ATOM 468 N CYS A 31 3.151 3.196 2.635 1.00 0.00 N ATOM 469 CA CYS A 31 3.260 4.126 1.546 1.00 0.00 C ATOM 470 C CYS A 31 4.060 5.359 1.966 1.00 0.00 C ATOM 471 O CYS A 31 4.431 5.505 3.129 1.00 0.00 O ATOM 472 CB CYS A 31 1.872 4.460 0.974 1.00 0.00 C ATOM 473 SG CYS A 31 1.089 3.061 0.098 1.00 0.00 S ATOM 0 H CYS A 31 2.308 3.314 3.197 1.00 0.00 H new ATOM 0 HA CYS A 31 3.820 3.663 0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.220 4.780 1.787 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.963 5.302 0.288 1.00 0.00 H new ATOM 478 N VAL A 32 4.311 6.231 1.030 1.00 0.00 N ATOM 479 CA VAL A 32 5.186 7.381 1.198 1.00 0.00 C ATOM 480 C VAL A 32 5.293 8.066 -0.149 1.00 0.00 C ATOM 481 O VAL A 32 4.624 7.605 -1.108 1.00 0.00 O ATOM 482 CB VAL A 32 6.617 6.972 1.699 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.306 5.997 0.745 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.488 8.195 1.920 1.00 0.00 C ATOM 0 H VAL A 32 3.905 6.168 0.097 1.00 0.00 H new ATOM 0 HA VAL A 32 4.766 8.043 1.955 1.00 0.00 H new ATOM 0 HB VAL A 32 6.481 6.460 2.652 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.292 5.743 1.134 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.707 5.091 0.656 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.411 6.461 -0.236 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.473 7.882 2.267 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.590 8.743 0.983 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.027 8.839 2.669 1.00 0.00 H new