USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 148 hydrogens (2 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot -161:sc= 1.48 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot -18:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.260 -4.044 -3.910 1.00 0.00 N ATOM 2 CA ALA A 1 -5.716 -3.250 -2.797 1.00 0.00 C ATOM 3 C ALA A 1 -5.540 -4.110 -1.545 1.00 0.00 C ATOM 4 O ALA A 1 -6.496 -4.334 -0.805 1.00 0.00 O ATOM 5 CB ALA A 1 -6.600 -2.030 -2.519 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.370 -3.438 -4.748 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.609 -4.824 -4.131 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.186 -4.432 -3.639 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.730 -2.887 -3.086 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.180 -1.457 -1.693 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.645 -1.403 -3.409 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.605 -2.361 -2.257 1.00 0.00 H new ATOM 13 N LEU A 2 -4.313 -4.596 -1.319 1.00 0.00 N ATOM 14 CA LEU A 2 -3.963 -5.422 -0.169 1.00 0.00 C ATOM 15 C LEU A 2 -4.132 -4.612 1.118 1.00 0.00 C ATOM 16 O LEU A 2 -4.723 -5.087 2.086 1.00 0.00 O ATOM 17 CB LEU A 2 -2.512 -5.915 -0.290 1.00 0.00 C ATOM 18 CG LEU A 2 -2.292 -7.037 -1.321 1.00 0.00 C ATOM 19 CD1 LEU A 2 -2.491 -6.580 -2.771 1.00 0.00 C ATOM 20 CD2 LEU A 2 -0.862 -7.569 -1.166 1.00 0.00 C ATOM 0 H LEU A 2 -3.526 -4.420 -1.944 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.625 -6.287 -0.140 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -1.877 -5.069 -0.554 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.181 -6.269 0.686 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.038 -7.806 -1.123 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.320 -7.420 -3.444 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.509 -6.212 -2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -1.785 -5.782 -3.001 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.690 -8.365 -1.890 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.152 -6.760 -1.340 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -0.726 -7.960 -0.158 1.00 0.00 H new ATOM 32 N CYS A 3 -3.608 -3.383 1.107 1.00 0.00 N ATOM 33 CA CYS A 3 -3.677 -2.422 2.198 1.00 0.00 C ATOM 34 C CYS A 3 -4.957 -1.589 2.005 1.00 0.00 C ATOM 35 O CYS A 3 -5.541 -1.630 0.921 1.00 0.00 O ATOM 36 CB CYS A 3 -2.378 -1.599 2.147 1.00 0.00 C ATOM 37 SG CYS A 3 -0.875 -2.615 2.170 1.00 0.00 S ATOM 0 H CYS A 3 -3.103 -3.020 0.299 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.743 -2.875 3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.380 -0.988 1.244 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.357 -0.915 2.995 1.00 0.00 H new ATOM 42 N PRO A 4 -5.443 -0.849 3.017 1.00 0.00 N ATOM 43 CA PRO A 4 -6.703 -0.123 2.912 1.00 0.00 C ATOM 44 C PRO A 4 -6.626 1.017 1.890 1.00 0.00 C ATOM 45 O PRO A 4 -5.611 1.706 1.798 1.00 0.00 O ATOM 46 CB PRO A 4 -7.018 0.378 4.324 1.00 0.00 C ATOM 47 CG PRO A 4 -5.644 0.452 4.987 1.00 0.00 C ATOM 48 CD PRO A 4 -4.907 -0.732 4.364 1.00 0.00 C ATOM 0 HA PRO A 4 -7.501 -0.768 2.543 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.508 1.351 4.305 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.684 -0.304 4.853 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.143 1.397 4.777 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.712 0.362 6.071 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.831 -0.561 4.346 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.075 -1.645 4.935 1.00 0.00 H new ATOM 56 N ALA A 5 -7.717 1.192 1.129 1.00 0.00 N ATOM 57 CA ALA A 5 -7.847 2.090 -0.017 1.00 0.00 C ATOM 58 C ALA A 5 -7.442 3.541 0.264 1.00 0.00 C ATOM 59 O ALA A 5 -7.035 4.248 -0.656 1.00 0.00 O ATOM 60 CB ALA A 5 -9.289 2.038 -0.528 1.00 0.00 C ATOM 0 H ALA A 5 -8.579 0.679 1.312 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.146 1.734 -0.772 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.396 2.705 -1.383 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.532 1.019 -0.830 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.968 2.353 0.265 1.00 0.00 H new ATOM 66 N VAL A 6 -7.544 3.987 1.522 1.00 0.00 N ATOM 67 CA VAL A 6 -7.120 5.316 1.949 1.00 0.00 C ATOM 68 C VAL A 6 -5.675 5.619 1.531 1.00 0.00 C ATOM 69 O VAL A 6 -5.352 6.772 1.250 1.00 0.00 O ATOM 70 CB VAL A 6 -7.338 5.466 3.466 1.00 0.00 C ATOM 71 CG1 VAL A 6 -6.414 4.560 4.292 1.00 0.00 C ATOM 72 CG2 VAL A 6 -7.161 6.922 3.913 1.00 0.00 C ATOM 0 H VAL A 6 -7.930 3.423 2.279 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.735 6.060 1.442 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.365 5.153 3.652 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.613 4.709 5.353 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.598 3.518 4.031 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.375 4.809 4.079 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.321 6.994 4.989 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.151 7.256 3.673 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.884 7.552 3.395 1.00 0.00 H new ATOM 82 N CYS A 7 -4.812 4.593 1.480 1.00 0.00 N ATOM 83 CA CYS A 7 -3.404 4.746 1.132 1.00 0.00 C ATOM 84 C CYS A 7 -3.145 4.648 -0.380 1.00 0.00 C ATOM 85 O CYS A 7 -1.989 4.533 -0.785 1.00 0.00 O ATOM 86 CB CYS A 7 -2.575 3.721 1.915 1.00 0.00 C ATOM 87 SG CYS A 7 -0.917 4.319 2.316 1.00 0.00 S ATOM 0 H CYS A 7 -5.080 3.630 1.682 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.096 5.753 1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.097 3.467 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.494 2.804 1.331 1.00 0.00 H new ATOM 92 N TYR A 8 -4.204 4.688 -1.204 1.00 0.00 N ATOM 93 CA TYR A 8 -4.167 4.565 -2.660 1.00 0.00 C ATOM 94 C TYR A 8 -4.842 5.787 -3.285 1.00 0.00 C ATOM 95 O TYR A 8 -4.328 6.354 -4.246 1.00 0.00 O ATOM 96 CB TYR A 8 -4.898 3.293 -3.122 1.00 0.00 C ATOM 97 CG TYR A 8 -4.330 1.971 -2.635 1.00 0.00 C ATOM 98 CD1 TYR A 8 -4.386 1.645 -1.270 1.00 0.00 C ATOM 99 CD2 TYR A 8 -3.816 1.031 -3.550 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.900 0.413 -0.816 1.00 0.00 C ATOM 101 CE2 TYR A 8 -3.340 -0.211 -3.094 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.395 -0.527 -1.726 1.00 0.00 C ATOM 103 OH TYR A 8 -2.966 -1.743 -1.280 1.00 0.00 O ATOM 0 H TYR A 8 -5.153 4.813 -0.851 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.126 4.503 -2.977 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.936 3.359 -2.797 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.906 3.280 -4.212 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.806 2.349 -0.567 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.788 1.265 -4.604 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.914 0.186 0.240 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.932 -0.923 -3.796 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.382 -2.151 -1.953 1.00 0.00 H new ATOM 113 N VAL A 9 -6.002 6.177 -2.740 1.00 0.00 N ATOM 114 CA VAL A 9 -6.776 7.335 -3.143 1.00 0.00 C ATOM 115 C VAL A 9 -6.980 8.220 -1.915 1.00 0.00 C ATOM 116 O VAL A 9 -7.141 7.725 -0.801 1.00 0.00 O ATOM 117 CB VAL A 9 -8.107 6.905 -3.783 1.00 0.00 C ATOM 118 CG1 VAL A 9 -7.858 6.243 -5.144 1.00 0.00 C ATOM 119 CG2 VAL A 9 -8.934 5.956 -2.903 1.00 0.00 C ATOM 0 H VAL A 9 -6.437 5.664 -1.973 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.244 7.905 -3.905 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.688 7.819 -3.904 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.810 5.945 -5.583 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.358 6.950 -5.806 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.228 5.363 -5.011 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.858 5.695 -3.418 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.360 5.050 -2.706 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.171 6.448 -1.960 1.00 0.00 H new ATOM 129 N GLY A 10 -6.941 9.538 -2.126 1.00 0.00 N ATOM 130 CA GLY A 10 -6.915 10.528 -1.061 1.00 0.00 C ATOM 131 C GLY A 10 -5.485 10.642 -0.544 1.00 0.00 C ATOM 132 O GLY A 10 -4.779 11.593 -0.875 1.00 0.00 O ATOM 0 H GLY A 10 -6.927 9.948 -3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.262 11.493 -1.431 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.588 10.235 -0.255 1.00 0.00 H new ATOM 136 N GLY A 11 -5.052 9.649 0.240 1.00 0.00 N ATOM 137 CA GLY A 11 -3.666 9.485 0.639 1.00 0.00 C ATOM 138 C GLY A 11 -2.965 8.721 -0.477 1.00 0.00 C ATOM 139 O GLY A 11 -2.715 7.529 -0.337 1.00 0.00 O ATOM 0 H GLY A 11 -5.670 8.930 0.616 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.194 10.454 0.797 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.598 8.940 1.580 1.00 0.00 H new ATOM 143 N LYS A 12 -2.684 9.421 -1.583 1.00 0.00 N ATOM 144 CA LYS A 12 -2.214 8.882 -2.857 1.00 0.00 C ATOM 145 C LYS A 12 -1.271 7.681 -2.723 1.00 0.00 C ATOM 146 O LYS A 12 -1.576 6.608 -3.238 1.00 0.00 O ATOM 147 CB LYS A 12 -1.587 10.012 -3.687 1.00 0.00 C ATOM 148 CG LYS A 12 -1.068 9.562 -5.061 1.00 0.00 C ATOM 149 CD LYS A 12 -2.159 8.913 -5.921 1.00 0.00 C ATOM 150 CE LYS A 12 -1.626 8.595 -7.320 1.00 0.00 C ATOM 151 NZ LYS A 12 -2.643 7.904 -8.130 1.00 0.00 N ATOM 0 H LYS A 12 -2.786 10.436 -1.610 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.085 8.483 -3.377 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.328 10.799 -3.829 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.762 10.449 -3.123 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.658 10.422 -5.590 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.251 8.854 -4.922 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.510 7.998 -5.443 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.016 9.582 -5.996 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.326 9.518 -7.817 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.735 7.972 -7.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.256 7.700 -9.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.910 7.013 -7.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.483 8.510 -8.224 1.00 0.00 H new ATOM 165 N ALA A 13 -0.130 7.854 -2.047 1.00 0.00 N ATOM 166 CA ALA A 13 0.833 6.781 -1.848 1.00 0.00 C ATOM 167 C ALA A 13 1.722 7.103 -0.649 1.00 0.00 C ATOM 168 O ALA A 13 2.473 8.076 -0.691 1.00 0.00 O ATOM 169 CB ALA A 13 1.672 6.580 -3.114 1.00 0.00 C ATOM 0 H ALA A 13 0.145 8.741 -1.626 1.00 0.00 H new ATOM 0 HA ALA A 13 0.300 5.852 -1.646 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.388 5.775 -2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.018 6.322 -3.947 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.208 7.501 -3.346 1.00 0.00 H new ATOM 175 N LEU A 14 1.635 6.290 0.411 1.00 0.00 N ATOM 176 CA LEU A 14 2.425 6.456 1.625 1.00 0.00 C ATOM 177 C LEU A 14 2.433 5.184 2.485 1.00 0.00 C ATOM 178 O LEU A 14 2.498 5.270 3.710 1.00 0.00 O ATOM 179 CB LEU A 14 1.991 7.708 2.417 1.00 0.00 C ATOM 180 CG LEU A 14 0.567 7.692 3.009 1.00 0.00 C ATOM 181 CD1 LEU A 14 0.457 8.808 4.054 1.00 0.00 C ATOM 182 CD2 LEU A 14 -0.527 7.914 1.956 1.00 0.00 C ATOM 0 H LEU A 14 1.004 5.489 0.444 1.00 0.00 H new ATOM 0 HA LEU A 14 3.459 6.622 1.321 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.698 7.856 3.234 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.077 8.573 1.760 1.00 0.00 H new ATOM 0 HG LEU A 14 0.412 6.704 3.443 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.546 8.809 4.481 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.188 8.640 4.844 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.650 9.770 3.580 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.505 7.891 2.437 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.380 8.882 1.477 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.474 7.126 1.205 1.00 0.00 H new ATOM 194 N CYS A 15 2.383 4.005 1.848 1.00 0.00 N ATOM 195 CA CYS A 15 2.467 2.702 2.503 1.00 0.00 C ATOM 196 C CYS A 15 3.514 1.846 1.778 1.00 0.00 C ATOM 197 O CYS A 15 3.887 2.189 0.656 1.00 0.00 O ATOM 198 CB CYS A 15 1.085 2.032 2.518 1.00 0.00 C ATOM 199 SG CYS A 15 -0.144 2.876 3.544 1.00 0.00 S ATOM 0 H CYS A 15 2.280 3.935 0.836 1.00 0.00 H new ATOM 0 HA CYS A 15 2.780 2.818 3.541 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.711 1.976 1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.195 1.007 2.873 1.00 0.00 H new ATOM 204 N PRO A 16 4.014 0.751 2.384 1.00 0.00 N ATOM 205 CA PRO A 16 5.026 -0.108 1.780 1.00 0.00 C ATOM 206 C PRO A 16 4.652 -0.591 0.375 1.00 0.00 C ATOM 207 O PRO A 16 3.476 -0.788 0.077 1.00 0.00 O ATOM 208 CB PRO A 16 5.203 -1.279 2.748 1.00 0.00 C ATOM 209 CG PRO A 16 4.881 -0.646 4.098 1.00 0.00 C ATOM 210 CD PRO A 16 3.736 0.301 3.742 1.00 0.00 C ATOM 0 HA PRO A 16 5.953 0.446 1.634 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.528 -2.103 2.515 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.216 -1.679 2.719 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.580 -1.390 4.836 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.737 -0.113 4.513 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.774 -0.208 3.798 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.693 1.142 4.434 1.00 0.00 H new ATOM 218 N ASP A 17 5.668 -0.771 -0.480 1.00 0.00 N ATOM 219 CA ASP A 17 5.524 -1.079 -1.899 1.00 0.00 C ATOM 220 C ASP A 17 4.555 -2.232 -2.167 1.00 0.00 C ATOM 221 O ASP A 17 3.746 -2.135 -3.086 1.00 0.00 O ATOM 222 CB ASP A 17 6.902 -1.371 -2.503 1.00 0.00 C ATOM 223 CG ASP A 17 6.820 -1.688 -3.996 1.00 0.00 C ATOM 224 OD1 ASP A 17 6.248 -0.852 -4.728 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.335 -2.761 -4.379 1.00 0.00 O ATOM 0 H ASP A 17 6.643 -0.703 -0.188 1.00 0.00 H new ATOM 0 HA ASP A 17 5.089 -0.203 -2.381 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.554 -0.511 -2.351 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.356 -2.212 -1.979 1.00 0.00 H new ATOM 230 N VAL A 18 4.640 -3.304 -1.365 1.00 0.00 N ATOM 231 CA VAL A 18 3.813 -4.504 -1.469 1.00 0.00 C ATOM 232 C VAL A 18 2.318 -4.190 -1.617 1.00 0.00 C ATOM 233 O VAL A 18 1.620 -4.901 -2.337 1.00 0.00 O ATOM 234 CB VAL A 18 4.106 -5.445 -0.285 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.671 -4.858 1.064 1.00 0.00 C ATOM 236 CG2 VAL A 18 3.448 -6.815 -0.484 1.00 0.00 C ATOM 0 H VAL A 18 5.313 -3.356 -0.600 1.00 0.00 H new ATOM 0 HA VAL A 18 4.083 -5.019 -2.391 1.00 0.00 H new ATOM 0 HB VAL A 18 5.189 -5.565 -0.262 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.903 -5.565 1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.203 -3.924 1.243 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.598 -4.667 1.049 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.674 -7.455 0.369 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.368 -6.691 -0.568 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.833 -7.275 -1.394 1.00 0.00 H new ATOM 246 N CYS A 19 1.838 -3.127 -0.955 1.00 0.00 N ATOM 247 CA CYS A 19 0.465 -2.647 -1.059 1.00 0.00 C ATOM 248 C CYS A 19 0.054 -2.460 -2.520 1.00 0.00 C ATOM 249 O CYS A 19 -1.027 -2.886 -2.924 1.00 0.00 O ATOM 250 CB CYS A 19 0.329 -1.312 -0.314 1.00 0.00 C ATOM 251 SG CYS A 19 0.591 -1.364 1.479 1.00 0.00 S ATOM 0 H CYS A 19 2.411 -2.570 -0.321 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.192 -3.392 -0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.040 -0.606 -0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.668 -0.915 -0.503 1.00 0.00 H new ATOM 256 N TYR A 20 0.924 -1.810 -3.298 1.00 0.00 N ATOM 257 CA TYR A 20 0.670 -1.398 -4.668 1.00 0.00 C ATOM 258 C TYR A 20 1.094 -2.497 -5.643 1.00 0.00 C ATOM 259 O TYR A 20 0.337 -2.840 -6.550 1.00 0.00 O ATOM 260 CB TYR A 20 1.410 -0.077 -4.928 1.00 0.00 C ATOM 261 CG TYR A 20 1.231 0.943 -3.816 1.00 0.00 C ATOM 262 CD1 TYR A 20 -0.063 1.295 -3.391 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.350 1.507 -3.174 1.00 0.00 C ATOM 264 CE1 TYR A 20 -0.241 2.191 -2.325 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.172 2.417 -2.118 1.00 0.00 C ATOM 266 CZ TYR A 20 0.878 2.743 -1.676 1.00 0.00 C ATOM 267 OH TYR A 20 0.712 3.594 -0.623 1.00 0.00 O ATOM 0 H TYR A 20 1.855 -1.550 -2.973 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.397 -1.235 -4.823 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.473 -0.283 -5.054 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.055 0.352 -5.865 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.924 0.874 -3.888 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.346 1.240 -3.494 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.237 2.456 -2.003 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.032 2.867 -1.645 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.204 3.941 -0.624 1.00 0.00 H new ATOM 277 N VAL A 21 2.299 -3.048 -5.450 1.00 0.00 N ATOM 278 CA VAL A 21 2.854 -4.114 -6.269 1.00 0.00 C ATOM 279 C VAL A 21 3.875 -4.898 -5.441 1.00 0.00 C ATOM 280 O VAL A 21 4.731 -4.313 -4.782 1.00 0.00 O ATOM 281 CB VAL A 21 3.446 -3.536 -7.570 1.00 0.00 C ATOM 282 CG1 VAL A 21 4.571 -2.519 -7.330 1.00 0.00 C ATOM 283 CG2 VAL A 21 3.950 -4.656 -8.489 1.00 0.00 C ATOM 0 H VAL A 21 2.924 -2.752 -4.700 1.00 0.00 H new ATOM 0 HA VAL A 21 2.072 -4.810 -6.573 1.00 0.00 H new ATOM 0 HB VAL A 21 2.628 -3.002 -8.054 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.941 -2.153 -8.288 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.187 -1.683 -6.746 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.385 -2.998 -6.786 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.363 -4.222 -9.400 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.724 -5.227 -7.976 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.122 -5.317 -8.745 1.00 0.00 H new HETATM 293 N NH2 A 22 3.785 -6.229 -5.462 1.00 0.00 N TER 296 NH2 A 22