USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 172 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 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -129:sc= 1.18 USER MOD Single : A 44 LYS NZ :NH3+ -159:sc= 1.72 (180deg=0.702!) USER MOD Single : A 47 LYS NZ :NH3+ -133:sc= -0.368 (180deg=-1.57) USER MOD Single : A 52 LYS NZ :NH3+ 155:sc= 1.23 (180deg=1.19) USER MOD Single : A 63 LYS NZ :NH3+ -110:sc= 0.389 (180deg=-1.14!) USER MOD Single : A 65 SER OG : rot 3:sc= 0.591 USER MOD Single : A 68 GLN : amide:sc= 1.29 K(o=1.3,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 3.448 -4.634 7.974 1.00 0.00 N ATOM 2 CA LYS A 32 4.674 -4.196 8.632 1.00 0.00 C ATOM 3 C LYS A 32 4.776 -2.683 8.723 1.00 0.00 C ATOM 4 O LYS A 32 5.857 -2.161 8.979 1.00 0.00 O ATOM 5 CB LYS A 32 5.889 -4.787 7.895 1.00 0.00 C ATOM 6 CG LYS A 32 5.889 -6.322 7.768 1.00 0.00 C ATOM 7 CD LYS A 32 6.618 -7.048 8.910 1.00 0.00 C ATOM 8 CE LYS A 32 5.974 -6.794 10.278 1.00 0.00 C ATOM 9 NZ LYS A 32 6.503 -7.713 11.308 1.00 0.00 N ATOM 0 HA LYS A 32 4.655 -4.564 9.658 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.934 -4.355 6.895 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.796 -4.480 8.416 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.858 -6.672 7.730 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.355 -6.597 6.822 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.624 -8.119 8.709 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.658 -6.723 8.936 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.157 -5.763 10.581 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.894 -6.917 10.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.045 -7.513 12.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.306 -8.696 11.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.530 -7.578 11.399 1.00 0.00 H new ATOM 19 N SER A 33 3.652 -1.978 8.531 1.00 0.00 N ATOM 20 CA SER A 33 3.575 -0.512 8.572 1.00 0.00 C ATOM 21 C SER A 33 4.590 0.065 7.618 1.00 0.00 C ATOM 22 O SER A 33 5.181 1.117 7.840 1.00 0.00 O ATOM 23 CB SER A 33 4.032 -0.102 9.949 1.00 0.00 C ATOM 24 OG SER A 33 3.459 1.120 10.366 1.00 0.00 O ATOM 0 H SER A 33 2.753 -2.421 8.339 1.00 0.00 H new ATOM 0 HA SER A 33 2.568 -0.176 8.325 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.772 -0.884 10.663 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.118 -0.012 9.956 1.00 0.00 H new ATOM 0 HG SER A 33 3.783 1.344 11.263 1.00 0.00 H new ATOM 29 N CYS A 34 4.830 -0.723 6.584 1.00 0.00 N ATOM 30 CA CYS A 34 5.998 -0.614 5.762 1.00 0.00 C ATOM 31 C CYS A 34 6.137 0.721 5.010 1.00 0.00 C ATOM 32 O CYS A 34 7.183 0.983 4.421 1.00 0.00 O ATOM 33 CB CYS A 34 5.957 -1.773 4.737 1.00 0.00 C ATOM 34 SG CYS A 34 4.298 -1.820 4.019 1.00 0.00 S ATOM 0 H CYS A 34 4.197 -1.469 6.296 1.00 0.00 H new ATOM 0 HA CYS A 34 6.862 -0.663 6.425 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.705 -1.621 3.959 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.190 -2.721 5.223 1.00 0.00 H new ATOM 38 N CYS A 35 5.061 1.508 4.991 1.00 0.00 N ATOM 39 CA CYS A 35 4.856 2.665 4.120 1.00 0.00 C ATOM 40 C CYS A 35 4.287 3.898 4.839 1.00 0.00 C ATOM 41 O CYS A 35 4.181 3.935 6.060 1.00 0.00 O ATOM 42 CB CYS A 35 3.868 2.188 3.050 1.00 0.00 C ATOM 43 SG CYS A 35 4.665 1.458 1.612 1.00 0.00 S ATOM 0 H CYS A 35 4.269 1.348 5.614 1.00 0.00 H new ATOM 0 HA CYS A 35 5.815 2.994 3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.192 1.456 3.492 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.258 3.032 2.728 1.00 0.00 H new ATOM 47 N SER A 36 3.887 4.903 4.046 1.00 0.00 N ATOM 48 CA SER A 36 3.113 6.060 4.496 1.00 0.00 C ATOM 49 C SER A 36 1.831 6.163 3.660 1.00 0.00 C ATOM 50 O SER A 36 0.742 6.358 4.197 1.00 0.00 O ATOM 51 CB SER A 36 3.945 7.333 4.362 1.00 0.00 C ATOM 52 OG SER A 36 3.205 8.438 4.847 1.00 0.00 O ATOM 0 H SER A 36 4.100 4.930 3.049 1.00 0.00 H new ATOM 0 HA SER A 36 2.847 5.937 5.546 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.875 7.232 4.921 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.216 7.494 3.319 1.00 0.00 H new ATOM 0 HG SER A 36 3.213 9.156 4.180 1.00 0.00 H new ATOM 57 N CYS A 37 1.944 5.949 2.336 1.00 0.00 N ATOM 58 CA CYS A 37 0.851 5.849 1.396 1.00 0.00 C ATOM 59 C CYS A 37 -0.267 4.916 1.845 1.00 0.00 C ATOM 60 O CYS A 37 -1.390 5.013 1.354 1.00 0.00 O ATOM 61 CB CYS A 37 1.311 5.405 -0.021 1.00 0.00 C ATOM 62 SG CYS A 37 2.871 4.518 -0.258 1.00 0.00 S ATOM 0 H CYS A 37 2.853 5.838 1.887 1.00 0.00 H new ATOM 0 HA CYS A 37 0.460 6.866 1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.521 4.776 -0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.357 6.302 -0.638 1.00 0.00 H new ATOM 66 N CYS A 38 0.065 3.911 2.643 1.00 0.00 N ATOM 67 CA CYS A 38 -0.817 2.789 2.837 1.00 0.00 C ATOM 68 C CYS A 38 -0.314 1.971 4.045 1.00 0.00 C ATOM 69 O CYS A 38 0.856 2.100 4.414 1.00 0.00 O ATOM 70 CB CYS A 38 -0.801 2.093 1.463 1.00 0.00 C ATOM 71 SG CYS A 38 0.792 1.302 1.236 1.00 0.00 S ATOM 0 H CYS A 38 0.941 3.858 3.163 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.851 3.010 3.103 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.601 1.355 1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.978 2.819 0.670 1.00 0.00 H new ATOM 75 N PRO A 39 -1.188 1.207 4.718 1.00 0.00 N ATOM 76 CA PRO A 39 -0.889 0.600 6.007 1.00 0.00 C ATOM 77 C PRO A 39 -0.337 -0.818 5.950 1.00 0.00 C ATOM 78 O PRO A 39 -0.542 -1.564 5.001 1.00 0.00 O ATOM 79 CB PRO A 39 -2.261 0.451 6.671 1.00 0.00 C ATOM 80 CG PRO A 39 -3.165 0.156 5.484 1.00 0.00 C ATOM 81 CD PRO A 39 -2.599 1.059 4.410 1.00 0.00 C ATOM 0 HA PRO A 39 -0.141 1.219 6.502 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.273 -0.357 7.402 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.560 1.359 7.194 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.125 -0.894 5.194 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.208 0.387 5.701 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.739 0.624 3.420 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -3.102 2.026 4.408 1.00 0.00 H new ATOM 86 N ALA A 40 0.156 -1.252 7.107 1.00 0.00 N ATOM 87 CA ALA A 40 0.469 -2.626 7.482 1.00 0.00 C ATOM 88 C ALA A 40 -0.543 -3.726 7.084 1.00 0.00 C ATOM 89 O ALA A 40 -0.236 -4.903 7.245 1.00 0.00 O ATOM 90 CB ALA A 40 0.516 -2.584 9.014 1.00 0.00 C ATOM 0 H ALA A 40 0.363 -0.601 7.864 1.00 0.00 H new ATOM 0 HA ALA A 40 1.381 -2.907 6.955 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.746 -3.578 9.398 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.286 -1.883 9.335 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.451 -2.261 9.399 1.00 0.00 H new ATOM 96 N GLU A 41 -1.746 -3.368 6.623 1.00 0.00 N ATOM 97 CA GLU A 41 -2.863 -4.267 6.397 1.00 0.00 C ATOM 98 C GLU A 41 -2.918 -4.668 4.919 1.00 0.00 C ATOM 99 O GLU A 41 -3.372 -5.759 4.581 1.00 0.00 O ATOM 100 CB GLU A 41 -4.137 -3.520 6.828 1.00 0.00 C ATOM 101 CG GLU A 41 -5.330 -4.463 7.055 1.00 0.00 C ATOM 102 CD GLU A 41 -5.193 -5.286 8.331 1.00 0.00 C ATOM 103 OE1 GLU A 41 -5.166 -4.652 9.407 1.00 0.00 O ATOM 104 OE2 GLU A 41 -5.123 -6.527 8.206 1.00 0.00 O ATOM 0 H GLU A 41 -1.969 -2.400 6.390 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.760 -5.186 6.973 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.936 -2.967 7.746 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.399 -2.787 6.065 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.248 -3.877 7.102 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.424 -5.135 6.202 1.00 0.00 H new ATOM 109 N CYS A 42 -2.477 -3.771 4.019 1.00 0.00 N ATOM 110 CA CYS A 42 -2.682 -3.951 2.589 1.00 0.00 C ATOM 111 C CYS A 42 -2.058 -5.237 2.024 1.00 0.00 C ATOM 112 O CYS A 42 -0.859 -5.322 1.727 1.00 0.00 O ATOM 113 CB CYS A 42 -2.324 -2.721 1.754 1.00 0.00 C ATOM 114 SG CYS A 42 -0.676 -2.254 2.197 1.00 0.00 S ATOM 0 H CYS A 42 -1.977 -2.917 4.267 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.761 -4.077 2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.388 -2.946 0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.021 -1.906 1.950 1.00 0.00 H new ATOM 118 N GLU A 43 -2.948 -6.161 1.687 1.00 0.00 N ATOM 119 CA GLU A 43 -2.785 -7.431 0.983 1.00 0.00 C ATOM 120 C GLU A 43 -1.690 -7.448 -0.087 1.00 0.00 C ATOM 121 O GLU A 43 -1.120 -8.481 -0.425 1.00 0.00 O ATOM 122 CB GLU A 43 -4.104 -7.696 0.267 1.00 0.00 C ATOM 123 CG GLU A 43 -5.352 -7.354 1.087 1.00 0.00 C ATOM 124 CD GLU A 43 -5.955 -6.019 0.650 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.324 -4.980 0.948 1.00 0.00 O ATOM 126 OE2 GLU A 43 -6.939 -6.011 -0.117 1.00 0.00 O ATOM 0 H GLU A 43 -3.928 -6.021 1.932 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.501 -8.174 1.729 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.123 -7.119 -0.658 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.146 -8.749 -0.013 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.093 -8.145 0.972 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.094 -7.310 2.145 1.00 0.00 H new ATOM 131 N LYS A 44 -1.491 -6.287 -0.694 1.00 0.00 N ATOM 132 CA LYS A 44 -0.672 -6.009 -1.837 1.00 0.00 C ATOM 133 C LYS A 44 0.782 -5.936 -1.387 1.00 0.00 C ATOM 134 O LYS A 44 1.663 -6.583 -1.957 1.00 0.00 O ATOM 135 CB LYS A 44 -1.178 -4.682 -2.375 1.00 0.00 C ATOM 136 CG LYS A 44 -2.656 -4.825 -2.737 1.00 0.00 C ATOM 137 CD LYS A 44 -3.621 -4.214 -1.718 1.00 0.00 C ATOM 138 CE LYS A 44 -5.065 -4.423 -2.173 1.00 0.00 C ATOM 139 NZ LYS A 44 -5.965 -3.666 -1.289 1.00 0.00 N ATOM 0 H LYS A 44 -1.950 -5.441 -0.355 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.724 -6.773 -2.612 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.047 -3.898 -1.629 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.602 -4.387 -3.252 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.827 -4.357 -3.706 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.889 -5.884 -2.849 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.469 -4.673 -0.741 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.417 -3.149 -1.605 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.185 -4.092 -3.204 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.317 -5.483 -2.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.924 -4.063 -1.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.624 -3.730 -0.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.984 -2.669 -1.584 1.00 0.00 H new ATOM 149 N CYS A 45 1.008 -5.155 -0.325 1.00 0.00 N ATOM 150 CA CYS A 45 2.308 -5.009 0.300 1.00 0.00 C ATOM 151 C CYS A 45 2.597 -6.210 1.191 1.00 0.00 C ATOM 152 O CYS A 45 3.720 -6.698 1.166 1.00 0.00 O ATOM 153 CB CYS A 45 2.357 -3.732 1.138 1.00 0.00 C ATOM 154 SG CYS A 45 2.854 -2.204 0.266 1.00 0.00 S ATOM 0 H CYS A 45 0.277 -4.603 0.124 1.00 0.00 H new ATOM 0 HA CYS A 45 3.062 -4.949 -0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.371 -3.571 1.573 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.048 -3.893 1.965 1.00 0.00 H new ATOM 158 N ALA A 46 1.606 -6.701 1.942 1.00 0.00 N ATOM 159 CA ALA A 46 1.735 -7.872 2.815 1.00 0.00 C ATOM 160 C ALA A 46 2.575 -9.012 2.205 1.00 0.00 C ATOM 161 O ALA A 46 3.281 -9.725 2.914 1.00 0.00 O ATOM 162 CB ALA A 46 0.332 -8.364 3.184 1.00 0.00 C ATOM 0 H ALA A 46 0.674 -6.288 1.960 1.00 0.00 H new ATOM 0 HA ALA A 46 2.280 -7.561 3.706 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.411 -9.236 3.834 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.206 -7.572 3.704 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.209 -8.635 2.277 1.00 0.00 H new ATOM 168 N LYS A 47 2.494 -9.168 0.881 1.00 0.00 N ATOM 169 CA LYS A 47 3.339 -10.022 0.068 1.00 0.00 C ATOM 170 C LYS A 47 4.822 -9.613 0.081 1.00 0.00 C ATOM 171 O LYS A 47 5.676 -10.409 0.463 1.00 0.00 O ATOM 172 CB LYS A 47 2.832 -9.937 -1.372 1.00 0.00 C ATOM 173 CG LYS A 47 1.380 -10.392 -1.472 1.00 0.00 C ATOM 174 CD LYS A 47 0.762 -10.135 -2.853 1.00 0.00 C ATOM 175 CE LYS A 47 1.616 -10.587 -4.049 1.00 0.00 C ATOM 176 NZ LYS A 47 2.663 -9.598 -4.396 1.00 0.00 N ATOM 0 H LYS A 47 1.797 -8.672 0.325 1.00 0.00 H new ATOM 0 HA LYS A 47 3.284 -11.029 0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.920 -8.912 -1.732 1.00 0.00 H new ATOM 0 HB3 LYS A 47 3.455 -10.556 -2.017 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.323 -11.457 -1.248 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.791 -9.875 -0.715 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.201 -10.643 -2.902 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.564 -9.068 -2.951 1.00 0.00 H new ATOM 0 HE2 LYS A 47 2.085 -11.543 -3.817 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.971 -10.749 -4.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.661 -9.436 -5.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.471 -8.702 -3.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.593 -9.961 -4.105 1.00 0.00 H new ATOM 186 N ASP A 48 5.107 -8.409 -0.438 1.00 0.00 N ATOM 187 CA ASP A 48 6.458 -7.927 -0.744 1.00 0.00 C ATOM 188 C ASP A 48 6.541 -6.411 -1.021 1.00 0.00 C ATOM 189 O ASP A 48 7.247 -5.930 -1.907 1.00 0.00 O ATOM 190 CB ASP A 48 6.974 -8.743 -1.926 1.00 0.00 C ATOM 191 CG ASP A 48 8.474 -8.627 -2.154 1.00 0.00 C ATOM 192 OD1 ASP A 48 9.187 -8.313 -1.176 1.00 0.00 O ATOM 193 OD2 ASP A 48 8.877 -8.892 -3.307 1.00 0.00 O ATOM 0 H ASP A 48 4.382 -7.727 -0.662 1.00 0.00 H new ATOM 0 HA ASP A 48 7.084 -8.068 0.137 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.722 -9.791 -1.768 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.454 -8.423 -2.829 1.00 0.00 H new ATOM 197 N CYS A 49 5.766 -5.656 -0.253 1.00 0.00 N ATOM 198 CA CYS A 49 5.723 -4.186 -0.228 1.00 0.00 C ATOM 199 C CYS A 49 5.658 -3.508 -1.638 1.00 0.00 C ATOM 200 O CYS A 49 6.407 -2.586 -1.947 1.00 0.00 O ATOM 201 CB CYS A 49 6.776 -3.667 0.797 1.00 0.00 C ATOM 202 SG CYS A 49 6.812 -1.864 0.898 1.00 0.00 S ATOM 0 H CYS A 49 5.110 -6.070 0.410 1.00 0.00 H new ATOM 0 HA CYS A 49 4.758 -3.847 0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.554 -4.079 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.764 -4.032 0.515 1.00 0.00 H new ATOM 206 N VAL A 50 4.681 -3.902 -2.478 1.00 0.00 N ATOM 207 CA VAL A 50 4.370 -3.405 -3.846 1.00 0.00 C ATOM 208 C VAL A 50 5.119 -2.174 -4.371 1.00 0.00 C ATOM 209 O VAL A 50 5.698 -2.189 -5.455 1.00 0.00 O ATOM 210 CB VAL A 50 2.881 -3.000 -4.015 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.784 -3.994 -4.340 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.351 -2.289 -2.786 1.00 0.00 C ATOM 0 H VAL A 50 4.031 -4.637 -2.200 1.00 0.00 H new ATOM 0 HA VAL A 50 4.685 -4.283 -4.409 1.00 0.00 H new ATOM 0 HB VAL A 50 3.029 -2.421 -4.927 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.829 -3.473 -4.408 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.002 -4.478 -5.292 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.731 -4.747 -3.554 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.306 -2.022 -2.943 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.431 -2.948 -1.921 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.934 -1.385 -2.609 1.00 0.00 H new ATOM 222 N CYS A 51 4.932 -1.065 -3.658 1.00 0.00 N ATOM 223 CA CYS A 51 5.288 0.288 -4.027 1.00 0.00 C ATOM 224 C CYS A 51 6.808 0.383 -4.153 1.00 0.00 C ATOM 225 O CYS A 51 7.321 1.177 -4.930 1.00 0.00 O ATOM 226 CB CYS A 51 4.770 1.253 -2.939 1.00 0.00 C ATOM 227 SG CYS A 51 3.184 0.823 -2.102 1.00 0.00 S ATOM 0 H CYS A 51 4.493 -1.101 -2.738 1.00 0.00 H new ATOM 0 HA CYS A 51 4.838 0.558 -4.982 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.541 1.341 -2.173 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.655 2.238 -3.391 1.00 0.00 H new ATOM 231 N LYS A 52 7.492 -0.443 -3.359 1.00 0.00 N ATOM 232 CA LYS A 52 8.909 -0.498 -3.053 1.00 0.00 C ATOM 233 C LYS A 52 9.861 0.510 -3.669 1.00 0.00 C ATOM 234 O LYS A 52 10.637 1.134 -2.942 1.00 0.00 O ATOM 235 CB LYS A 52 9.397 -1.949 -3.172 1.00 0.00 C ATOM 236 CG LYS A 52 9.644 -2.548 -1.781 1.00 0.00 C ATOM 237 CD LYS A 52 11.136 -2.664 -1.425 1.00 0.00 C ATOM 238 CE LYS A 52 11.839 -1.302 -1.528 1.00 0.00 C ATOM 239 NZ LYS A 52 13.229 -1.341 -1.039 1.00 0.00 N ATOM 0 H LYS A 52 6.995 -1.178 -2.856 1.00 0.00 H new ATOM 0 HA LYS A 52 8.956 -0.139 -2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.657 -2.545 -3.705 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.316 -1.983 -3.758 1.00 0.00 H new ATOM 0 HG2 LYS A 52 9.146 -1.930 -1.033 1.00 0.00 H new ATOM 0 HG3 LYS A 52 9.188 -3.537 -1.733 1.00 0.00 H new ATOM 0 HD2 LYS A 52 11.242 -3.055 -0.413 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.618 -3.377 -2.094 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.833 -0.972 -2.567 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.277 -0.564 -0.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 13.778 -0.583 -1.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 13.238 -1.206 -0.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.653 -2.262 -1.271 1.00 0.00 H new ATOM 249 N GLY A 53 9.871 0.627 -4.988 1.00 0.00 N ATOM 250 CA GLY A 53 10.926 1.373 -5.639 1.00 0.00 C ATOM 251 C GLY A 53 10.711 2.888 -5.599 1.00 0.00 C ATOM 252 O GLY A 53 10.468 3.510 -6.632 1.00 0.00 O ATOM 0 H GLY A 53 9.174 0.223 -5.614 1.00 0.00 H new ATOM 0 HA2 GLY A 53 11.877 1.135 -5.162 1.00 0.00 H new ATOM 0 HA3 GLY A 53 11.001 1.051 -6.678 1.00 0.00 H new ATOM 256 N GLY A 54 10.825 3.482 -4.410 1.00 0.00 N ATOM 257 CA GLY A 54 10.621 4.914 -4.218 1.00 0.00 C ATOM 258 C GLY A 54 11.088 5.435 -2.853 1.00 0.00 C ATOM 259 O GLY A 54 10.462 6.325 -2.289 1.00 0.00 O ATOM 0 H GLY A 54 11.062 2.981 -3.554 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.152 5.454 -5.002 1.00 0.00 H new ATOM 0 HA3 GLY A 54 9.561 5.138 -4.337 1.00 0.00 H new ATOM 263 N GLU A 55 12.212 4.932 -2.341 1.00 0.00 N ATOM 264 CA GLU A 55 12.687 5.157 -0.977 1.00 0.00 C ATOM 265 C GLU A 55 12.904 6.648 -0.665 1.00 0.00 C ATOM 266 O GLU A 55 12.016 7.322 -0.150 1.00 0.00 O ATOM 267 CB GLU A 55 13.961 4.326 -0.747 1.00 0.00 C ATOM 268 CG GLU A 55 13.710 2.804 -0.732 1.00 0.00 C ATOM 269 CD GLU A 55 13.789 2.104 -2.086 1.00 0.00 C ATOM 270 OE1 GLU A 55 13.516 2.757 -3.117 1.00 0.00 O ATOM 271 OE2 GLU A 55 14.123 0.899 -2.048 1.00 0.00 O ATOM 0 H GLU A 55 12.837 4.337 -2.884 1.00 0.00 H new ATOM 0 HA GLU A 55 11.915 4.828 -0.281 1.00 0.00 H new ATOM 0 HB2 GLU A 55 14.683 4.559 -1.529 1.00 0.00 H new ATOM 0 HB3 GLU A 55 14.411 4.621 0.201 1.00 0.00 H new ATOM 0 HG2 GLU A 55 14.435 2.342 -0.062 1.00 0.00 H new ATOM 0 HG3 GLU A 55 12.723 2.622 -0.307 1.00 0.00 H new ATOM 276 N ALA A 56 14.072 7.200 -1.009 1.00 0.00 N ATOM 277 CA ALA A 56 14.304 8.642 -0.944 1.00 0.00 C ATOM 278 C ALA A 56 13.717 9.316 -2.194 1.00 0.00 C ATOM 279 O ALA A 56 14.427 9.993 -2.937 1.00 0.00 O ATOM 280 CB ALA A 56 15.807 8.900 -0.786 1.00 0.00 C ATOM 0 H ALA A 56 14.875 6.663 -1.337 1.00 0.00 H new ATOM 0 HA ALA A 56 13.801 9.076 -0.080 1.00 0.00 H new ATOM 0 HB1 ALA A 56 15.989 9.974 -0.737 1.00 0.00 H new ATOM 0 HB2 ALA A 56 16.163 8.429 0.131 1.00 0.00 H new ATOM 0 HB3 ALA A 56 16.340 8.481 -1.639 1.00 0.00 H new ATOM 286 N ALA A 57 12.426 9.079 -2.450 1.00 0.00 N ATOM 287 CA ALA A 57 11.773 9.458 -3.702 1.00 0.00 C ATOM 288 C ALA A 57 10.273 9.747 -3.527 1.00 0.00 C ATOM 289 O ALA A 57 9.877 10.909 -3.592 1.00 0.00 O ATOM 290 CB ALA A 57 12.072 8.378 -4.747 1.00 0.00 C ATOM 0 H ALA A 57 11.803 8.616 -1.788 1.00 0.00 H new ATOM 0 HA ALA A 57 12.181 10.406 -4.054 1.00 0.00 H new ATOM 0 HB1 ALA A 57 11.593 8.642 -5.690 1.00 0.00 H new ATOM 0 HB2 ALA A 57 13.149 8.304 -4.895 1.00 0.00 H new ATOM 0 HB3 ALA A 57 11.686 7.419 -4.400 1.00 0.00 H new ATOM 296 N GLU A 58 9.442 8.718 -3.313 1.00 0.00 N ATOM 297 CA GLU A 58 8.034 8.866 -2.959 1.00 0.00 C ATOM 298 C GLU A 58 7.401 7.561 -2.455 1.00 0.00 C ATOM 299 O GLU A 58 7.718 6.463 -2.908 1.00 0.00 O ATOM 300 CB GLU A 58 7.216 9.467 -4.111 1.00 0.00 C ATOM 301 CG GLU A 58 6.377 10.654 -3.621 1.00 0.00 C ATOM 302 CD GLU A 58 5.175 10.237 -2.787 1.00 0.00 C ATOM 303 OE1 GLU A 58 4.136 9.939 -3.408 1.00 0.00 O ATOM 304 OE2 GLU A 58 5.333 10.169 -1.545 1.00 0.00 O ATOM 0 H GLU A 58 9.740 7.745 -3.384 1.00 0.00 H new ATOM 0 HA GLU A 58 8.009 9.568 -2.126 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.885 9.793 -4.907 1.00 0.00 H new ATOM 0 HB3 GLU A 58 6.563 8.705 -4.536 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.009 11.317 -3.030 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.032 11.226 -4.482 1.00 0.00 H new ATOM 309 N ALA A 59 6.483 7.744 -1.513 1.00 0.00 N ATOM 310 CA ALA A 59 5.787 6.781 -0.663 1.00 0.00 C ATOM 311 C ALA A 59 5.148 7.542 0.511 1.00 0.00 C ATOM 312 O ALA A 59 4.066 7.192 0.982 1.00 0.00 O ATOM 313 CB ALA A 59 6.746 5.703 -0.141 1.00 0.00 C ATOM 0 H ALA A 59 6.169 8.691 -1.300 1.00 0.00 H new ATOM 0 HA ALA A 59 5.018 6.275 -1.247 1.00 0.00 H new ATOM 0 HB1 ALA A 59 6.198 5.002 0.488 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.185 5.168 -0.983 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.538 6.172 0.443 1.00 0.00 H new ATOM 319 N GLU A 60 5.852 8.583 0.974 1.00 0.00 N ATOM 320 CA GLU A 60 5.481 9.571 1.976 1.00 0.00 C ATOM 321 C GLU A 60 4.078 10.167 1.841 1.00 0.00 C ATOM 322 O GLU A 60 3.392 10.342 2.848 1.00 0.00 O ATOM 323 CB GLU A 60 6.551 10.671 2.004 1.00 0.00 C ATOM 324 CG GLU A 60 7.927 10.126 2.422 1.00 0.00 C ATOM 325 CD GLU A 60 8.929 11.241 2.701 1.00 0.00 C ATOM 326 OE1 GLU A 60 8.773 11.882 3.763 1.00 0.00 O ATOM 327 OE2 GLU A 60 9.827 11.426 1.854 1.00 0.00 O ATOM 0 H GLU A 60 6.789 8.766 0.615 1.00 0.00 H new ATOM 0 HA GLU A 60 5.437 9.037 2.925 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.627 11.128 1.017 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.246 11.456 2.697 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.816 9.509 3.313 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.315 9.481 1.634 1.00 0.00 H new ATOM 332 N ALA A 61 3.663 10.478 0.617 1.00 0.00 N ATOM 333 CA ALA A 61 2.484 11.275 0.277 1.00 0.00 C ATOM 334 C ALA A 61 1.104 10.682 0.567 1.00 0.00 C ATOM 335 O ALA A 61 0.202 10.801 -0.259 1.00 0.00 O ATOM 336 CB ALA A 61 2.555 11.671 -1.197 1.00 0.00 C ATOM 0 H ALA A 61 4.167 10.164 -0.212 1.00 0.00 H new ATOM 0 HA ALA A 61 2.547 12.122 0.960 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.679 12.265 -1.457 1.00 0.00 H new ATOM 0 HB2 ALA A 61 3.457 12.258 -1.373 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.580 10.773 -1.814 1.00 0.00 H new ATOM 342 N GLU A 62 0.899 10.096 1.745 1.00 0.00 N ATOM 343 CA GLU A 62 -0.402 9.794 2.331 1.00 0.00 C ATOM 344 C GLU A 62 -1.245 8.730 1.612 1.00 0.00 C ATOM 345 O GLU A 62 -2.197 8.218 2.194 1.00 0.00 O ATOM 346 CB GLU A 62 -1.223 11.090 2.456 1.00 0.00 C ATOM 347 CG GLU A 62 -0.501 12.438 2.496 1.00 0.00 C ATOM 348 CD GLU A 62 -1.490 13.594 2.511 1.00 0.00 C ATOM 349 OE1 GLU A 62 -2.342 13.596 1.590 1.00 0.00 O ATOM 350 OE2 GLU A 62 -1.397 14.436 3.426 1.00 0.00 O ATOM 0 H GLU A 62 1.672 9.806 2.343 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.168 9.356 3.301 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.920 11.117 1.618 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.820 11.012 3.365 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.133 12.487 3.381 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.154 12.528 1.629 1.00 0.00 H new ATOM 355 N LYS A 63 -0.950 8.448 0.339 1.00 0.00 N ATOM 356 CA LYS A 63 -1.784 7.634 -0.519 1.00 0.00 C ATOM 357 C LYS A 63 -0.997 7.188 -1.754 1.00 0.00 C ATOM 358 O LYS A 63 -0.309 8.012 -2.354 1.00 0.00 O ATOM 359 CB LYS A 63 -3.026 8.458 -0.893 1.00 0.00 C ATOM 360 CG LYS A 63 -2.654 9.895 -1.311 1.00 0.00 C ATOM 361 CD LYS A 63 -3.905 10.689 -1.697 1.00 0.00 C ATOM 362 CE LYS A 63 -4.552 11.396 -0.493 1.00 0.00 C ATOM 363 NZ LYS A 63 -3.871 12.665 -0.138 1.00 0.00 N ATOM 0 H LYS A 63 -0.107 8.790 -0.122 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.101 6.727 -0.005 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.556 7.967 -1.710 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.709 8.491 -0.044 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.139 10.395 -0.491 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.962 9.866 -2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.642 11.431 -2.451 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.632 10.016 -2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.599 11.601 -0.717 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.535 10.727 0.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.370 12.549 0.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.189 12.913 -0.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -4.576 13.424 -0.048 1.00 0.00 H new ATOM 373 N CYS A 64 -1.066 5.903 -2.135 1.00 0.00 N ATOM 374 CA CYS A 64 -0.526 5.450 -3.420 1.00 0.00 C ATOM 375 C CYS A 64 -1.690 5.152 -4.376 1.00 0.00 C ATOM 376 O CYS A 64 -2.842 5.487 -4.100 1.00 0.00 O ATOM 377 CB CYS A 64 0.465 4.286 -3.205 1.00 0.00 C ATOM 378 SG CYS A 64 -0.409 2.725 -2.954 1.00 0.00 S ATOM 0 H CYS A 64 -1.489 5.165 -1.572 1.00 0.00 H new ATOM 0 HA CYS A 64 0.065 6.230 -3.900 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.125 4.202 -4.069 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.096 4.496 -2.341 1.00 0.00 H new ATOM 382 N SER A 65 -1.440 4.504 -5.507 1.00 0.00 N ATOM 383 CA SER A 65 -2.521 4.072 -6.393 1.00 0.00 C ATOM 384 C SER A 65 -2.173 2.733 -7.027 1.00 0.00 C ATOM 385 O SER A 65 -2.152 2.581 -8.245 1.00 0.00 O ATOM 386 CB SER A 65 -2.859 5.178 -7.398 1.00 0.00 C ATOM 387 OG SER A 65 -3.397 6.289 -6.700 1.00 0.00 O ATOM 0 H SER A 65 -0.504 4.265 -5.834 1.00 0.00 H new ATOM 0 HA SER A 65 -3.434 3.904 -5.822 1.00 0.00 H new ATOM 0 HB2 SER A 65 -1.965 5.475 -7.946 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.576 4.812 -8.133 1.00 0.00 H new ATOM 0 HG SER A 65 -3.381 6.109 -5.737 1.00 0.00 H new ATOM 392 N CYS A 66 -1.896 1.769 -6.145 1.00 0.00 N ATOM 393 CA CYS A 66 -1.611 0.380 -6.487 1.00 0.00 C ATOM 394 C CYS A 66 -2.266 -0.593 -5.496 1.00 0.00 C ATOM 395 O CYS A 66 -3.014 -1.486 -5.880 1.00 0.00 O ATOM 396 CB CYS A 66 -0.104 0.227 -6.776 1.00 0.00 C ATOM 397 SG CYS A 66 1.035 -0.209 -5.422 1.00 0.00 S ATOM 0 H CYS A 66 -1.864 1.944 -5.141 1.00 0.00 H new ATOM 0 HA CYS A 66 -2.090 0.084 -7.420 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.004 -0.533 -7.550 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.243 1.168 -7.203 1.00 0.00 H new ATOM 401 N CYS A 67 -2.088 -0.342 -4.199 1.00 0.00 N ATOM 402 CA CYS A 67 -2.804 -1.020 -3.118 1.00 0.00 C ATOM 403 C CYS A 67 -4.310 -0.710 -3.048 1.00 0.00 C ATOM 404 O CYS A 67 -5.095 -1.494 -2.499 1.00 0.00 O ATOM 405 CB CYS A 67 -2.154 -0.650 -1.783 1.00 0.00 C ATOM 406 SG CYS A 67 -0.444 -1.143 -1.754 1.00 0.00 S ATOM 0 H CYS A 67 -1.425 0.356 -3.862 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.728 -2.087 -3.329 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.230 0.425 -1.622 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.690 -1.133 -0.966 1.00 0.00 H new ATOM 410 N GLN A 68 -4.710 0.472 -3.515 1.00 0.00 N ATOM 411 CA GLN A 68 -6.089 0.929 -3.417 1.00 0.00 C ATOM 412 C GLN A 68 -6.976 0.193 -4.430 1.00 0.00 C ATOM 413 O GLN A 68 -7.627 0.806 -5.274 1.00 0.00 O ATOM 414 CB GLN A 68 -6.157 2.460 -3.549 1.00 0.00 C ATOM 415 CG GLN A 68 -5.361 3.173 -2.442 1.00 0.00 C ATOM 416 CD GLN A 68 -5.876 4.587 -2.192 1.00 0.00 C ATOM 417 OE1 GLN A 68 -6.885 4.775 -1.526 1.00 0.00 O ATOM 418 NE2 GLN A 68 -5.207 5.609 -2.703 1.00 0.00 N ATOM 0 H GLN A 68 -4.085 1.137 -3.971 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.483 0.684 -2.431 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -5.768 2.757 -4.523 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.198 2.781 -3.510 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.424 2.595 -1.520 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -4.308 3.214 -2.721 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.367 5.443 -3.257 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -5.532 6.563 -2.543 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 4.586 -1.051 1.676 1.00 0.00 CD HETATM 427 CD CD A 70 2.840 2.038 0.056 1.00 0.00 CD HETATM 428 CD CD A 71 0.659 -1.043 0.483 1.00 0.00 CD HETATM 429 CD CD A 72 0.861 0.570 -3.045 1.00 0.00 CD