USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=6 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 -52:sc= 0.121 USER MOD Single : A 36 SER OG : rot -154:sc= 1.15 USER MOD Single : A 44 LYS NZ :NH3+ 178:sc= 2.33 (180deg=2.3) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -169:sc= 0.807 (180deg=-0.204!) USER MOD Single : A 63 LYS NZ :NH3+ -148:sc= 0.255! (180deg=-0.535!) USER MOD Single : A 65 SER OG : rot 86:sc= 1.2 USER MOD Single : A 68 GLN : amide:sc= 1.24 K(o=1.2,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 2.575 -4.563 6.438 1.00 0.00 N ATOM 2 CA LYS A 32 3.811 -4.539 7.215 1.00 0.00 C ATOM 3 C LYS A 32 4.191 -3.148 7.690 1.00 0.00 C ATOM 4 O LYS A 32 5.329 -2.951 8.105 1.00 0.00 O ATOM 5 CB LYS A 32 4.954 -5.158 6.396 1.00 0.00 C ATOM 6 CG LYS A 32 4.661 -6.548 5.823 1.00 0.00 C ATOM 7 CD LYS A 32 4.394 -7.585 6.921 1.00 0.00 C ATOM 8 CE LYS A 32 4.235 -8.973 6.287 1.00 0.00 C ATOM 9 NZ LYS A 32 3.995 -10.012 7.310 1.00 0.00 N ATOM 0 HA LYS A 32 3.635 -5.132 8.113 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.196 -4.486 5.573 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.840 -5.221 7.027 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.796 -6.491 5.162 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.506 -6.874 5.216 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.216 -7.592 7.636 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.493 -7.321 7.474 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.405 -8.958 5.580 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.132 -9.220 5.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.892 -10.938 6.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.799 -10.042 7.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.125 -9.789 7.834 1.00 0.00 H new ATOM 19 N SER A 33 3.263 -2.180 7.624 1.00 0.00 N ATOM 20 CA SER A 33 3.450 -0.796 8.078 1.00 0.00 C ATOM 21 C SER A 33 4.496 -0.070 7.261 1.00 0.00 C ATOM 22 O SER A 33 4.963 1.007 7.616 1.00 0.00 O ATOM 23 CB SER A 33 4.034 -0.842 9.471 1.00 0.00 C ATOM 24 OG SER A 33 3.785 0.356 10.178 1.00 0.00 O ATOM 0 H SER A 33 2.333 -2.346 7.241 1.00 0.00 H new ATOM 0 HA SER A 33 2.485 -0.295 8.004 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.608 -1.683 10.018 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.109 -1.013 9.410 1.00 0.00 H new ATOM 0 HG SER A 33 4.070 1.121 9.636 1.00 0.00 H new ATOM 29 N CYS A 34 4.894 -0.733 6.189 1.00 0.00 N ATOM 30 CA CYS A 34 6.074 -0.507 5.402 1.00 0.00 C ATOM 31 C CYS A 34 6.125 0.826 4.636 1.00 0.00 C ATOM 32 O CYS A 34 6.995 1.021 3.791 1.00 0.00 O ATOM 33 CB CYS A 34 6.125 -1.651 4.356 1.00 0.00 C ATOM 34 SG CYS A 34 4.479 -2.035 3.670 1.00 0.00 S ATOM 0 H CYS A 34 4.344 -1.510 5.823 1.00 0.00 H new ATOM 0 HA CYS A 34 6.914 -0.475 6.096 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.797 -1.370 3.546 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.541 -2.546 4.819 1.00 0.00 H new ATOM 38 N CYS A 35 5.172 1.705 4.916 1.00 0.00 N ATOM 39 CA CYS A 35 4.788 2.821 4.066 1.00 0.00 C ATOM 40 C CYS A 35 4.295 4.075 4.790 1.00 0.00 C ATOM 41 O CYS A 35 4.341 4.187 6.010 1.00 0.00 O ATOM 42 CB CYS A 35 3.610 2.231 3.276 1.00 0.00 C ATOM 43 SG CYS A 35 4.164 1.506 1.735 1.00 0.00 S ATOM 0 H CYS A 35 4.625 1.657 5.775 1.00 0.00 H new ATOM 0 HA CYS A 35 5.651 3.168 3.498 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.108 1.474 3.878 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.878 3.012 3.071 1.00 0.00 H new ATOM 47 N SER A 36 3.762 4.995 3.978 1.00 0.00 N ATOM 48 CA SER A 36 2.968 6.146 4.410 1.00 0.00 C ATOM 49 C SER A 36 1.572 6.011 3.785 1.00 0.00 C ATOM 50 O SER A 36 0.547 6.059 4.458 1.00 0.00 O ATOM 51 CB SER A 36 3.616 7.450 3.941 1.00 0.00 C ATOM 52 OG SER A 36 2.953 8.559 4.516 1.00 0.00 O ATOM 0 H SER A 36 3.877 4.955 2.965 1.00 0.00 H new ATOM 0 HA SER A 36 2.907 6.170 5.498 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.670 7.462 4.220 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.574 7.515 2.854 1.00 0.00 H new ATOM 0 HG SER A 36 3.068 9.344 3.940 1.00 0.00 H new ATOM 57 N CYS A 37 1.566 5.735 2.473 1.00 0.00 N ATOM 58 CA CYS A 37 0.423 5.353 1.655 1.00 0.00 C ATOM 59 C CYS A 37 -0.369 4.131 2.162 1.00 0.00 C ATOM 60 O CYS A 37 -1.472 3.905 1.665 1.00 0.00 O ATOM 61 CB CYS A 37 0.848 5.192 0.170 1.00 0.00 C ATOM 62 SG CYS A 37 2.512 4.599 -0.224 1.00 0.00 S ATOM 0 H CYS A 37 2.424 5.778 1.924 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.285 6.177 1.741 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.139 4.510 -0.300 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.725 6.162 -0.312 1.00 0.00 H new ATOM 66 N CYS A 38 0.168 3.339 3.102 1.00 0.00 N ATOM 67 CA CYS A 38 -0.372 2.022 3.447 1.00 0.00 C ATOM 68 C CYS A 38 -0.108 1.576 4.897 1.00 0.00 C ATOM 69 O CYS A 38 0.999 1.785 5.389 1.00 0.00 O ATOM 70 CB CYS A 38 0.343 1.001 2.568 1.00 0.00 C ATOM 71 SG CYS A 38 0.310 1.342 0.807 1.00 0.00 S ATOM 0 H CYS A 38 0.992 3.598 3.644 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.451 2.086 3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.383 0.936 2.889 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.105 0.022 2.740 1.00 0.00 H new ATOM 75 N PRO A 39 -1.049 0.861 5.541 1.00 0.00 N ATOM 76 CA PRO A 39 -0.860 0.280 6.863 1.00 0.00 C ATOM 77 C PRO A 39 -0.350 -1.166 6.879 1.00 0.00 C ATOM 78 O PRO A 39 -0.351 -1.891 5.885 1.00 0.00 O ATOM 79 CB PRO A 39 -2.269 0.244 7.455 1.00 0.00 C ATOM 80 CG PRO A 39 -3.159 -0.007 6.249 1.00 0.00 C ATOM 81 CD PRO A 39 -2.444 0.753 5.147 1.00 0.00 C ATOM 0 HA PRO A 39 -0.113 0.870 7.393 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.371 -0.546 8.199 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.520 1.182 7.950 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.242 -1.070 6.021 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.171 0.365 6.407 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.536 0.230 4.195 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.884 1.741 5.012 1.00 0.00 H new ATOM 86 N ALA A 40 -0.059 -1.602 8.107 1.00 0.00 N ATOM 87 CA ALA A 40 0.198 -2.954 8.601 1.00 0.00 C ATOM 88 C ALA A 40 -0.748 -4.076 8.126 1.00 0.00 C ATOM 89 O ALA A 40 -0.439 -5.245 8.350 1.00 0.00 O ATOM 90 CB ALA A 40 0.187 -2.822 10.121 1.00 0.00 C ATOM 0 H ALA A 40 0.010 -0.930 8.872 1.00 0.00 H new ATOM 0 HA ALA A 40 1.146 -3.292 8.184 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.373 -3.797 10.572 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.965 -2.124 10.431 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.785 -2.451 10.447 1.00 0.00 H new ATOM 96 N GLU A 41 -1.871 -3.758 7.474 1.00 0.00 N ATOM 97 CA GLU A 41 -2.831 -4.727 6.952 1.00 0.00 C ATOM 98 C GLU A 41 -2.864 -4.734 5.414 1.00 0.00 C ATOM 99 O GLU A 41 -3.575 -5.543 4.821 1.00 0.00 O ATOM 100 CB GLU A 41 -4.210 -4.443 7.564 1.00 0.00 C ATOM 101 CG GLU A 41 -4.706 -3.013 7.294 1.00 0.00 C ATOM 102 CD GLU A 41 -6.106 -2.757 7.835 1.00 0.00 C ATOM 103 OE1 GLU A 41 -6.373 -3.222 8.964 1.00 0.00 O ATOM 104 OE2 GLU A 41 -6.869 -2.081 7.115 1.00 0.00 O ATOM 0 H GLU A 41 -2.142 -2.792 7.291 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.519 -5.730 7.242 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.932 -5.154 7.163 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.164 -4.608 8.640 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.013 -2.303 7.745 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.698 -2.828 6.220 1.00 0.00 H new ATOM 109 N CYS A 42 -2.100 -3.849 4.754 1.00 0.00 N ATOM 110 CA CYS A 42 -2.099 -3.694 3.306 1.00 0.00 C ATOM 111 C CYS A 42 -1.742 -4.950 2.490 1.00 0.00 C ATOM 112 O CYS A 42 -0.629 -5.087 1.988 1.00 0.00 O ATOM 113 CB CYS A 42 -1.220 -2.502 2.921 1.00 0.00 C ATOM 114 SG CYS A 42 -1.442 -2.254 1.138 1.00 0.00 S ATOM 0 H CYS A 42 -1.457 -3.214 5.228 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.138 -3.509 3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.511 -1.610 3.476 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.174 -2.698 3.158 1.00 0.00 H new ATOM 118 N GLU A 43 -2.730 -5.808 2.270 1.00 0.00 N ATOM 119 CA GLU A 43 -2.798 -6.940 1.343 1.00 0.00 C ATOM 120 C GLU A 43 -1.728 -6.962 0.239 1.00 0.00 C ATOM 121 O GLU A 43 -1.093 -7.981 -0.021 1.00 0.00 O ATOM 122 CB GLU A 43 -4.160 -6.892 0.614 1.00 0.00 C ATOM 123 CG GLU A 43 -5.416 -6.328 1.310 1.00 0.00 C ATOM 124 CD GLU A 43 -6.285 -5.584 0.298 1.00 0.00 C ATOM 125 OE1 GLU A 43 -6.904 -6.258 -0.550 1.00 0.00 O ATOM 126 OE2 GLU A 43 -6.212 -4.333 0.289 1.00 0.00 O ATOM 0 H GLU A 43 -3.601 -5.721 2.793 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.643 -7.822 1.965 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.013 -6.313 -0.298 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.395 -7.912 0.310 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.985 -7.139 1.764 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.124 -5.654 2.115 1.00 0.00 H new ATOM 131 N LYS A 44 -1.612 -5.850 -0.491 1.00 0.00 N ATOM 132 CA LYS A 44 -0.810 -5.714 -1.689 1.00 0.00 C ATOM 133 C LYS A 44 0.673 -5.704 -1.333 1.00 0.00 C ATOM 134 O LYS A 44 1.519 -6.225 -2.058 1.00 0.00 O ATOM 135 CB LYS A 44 -1.245 -4.409 -2.336 1.00 0.00 C ATOM 136 CG LYS A 44 -2.692 -4.559 -2.810 1.00 0.00 C ATOM 137 CD LYS A 44 -3.741 -3.801 -1.989 1.00 0.00 C ATOM 138 CE LYS A 44 -5.123 -4.013 -2.617 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.116 -3.111 -2.007 1.00 0.00 N ATOM 0 H LYS A 44 -2.099 -4.988 -0.245 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.953 -6.548 -2.376 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.163 -3.588 -1.624 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.594 -4.168 -3.177 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.753 -4.221 -3.845 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.949 -5.618 -2.805 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.739 -4.155 -0.958 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.500 -2.738 -1.961 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.072 -3.833 -3.691 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.434 -5.049 -2.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.038 -3.246 -2.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.202 -3.325 -0.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.809 -2.125 -2.128 1.00 0.00 H new ATOM 149 N CYS A 45 0.956 -5.102 -0.184 1.00 0.00 N ATOM 150 CA CYS A 45 2.261 -4.918 0.397 1.00 0.00 C ATOM 151 C CYS A 45 2.646 -6.057 1.331 1.00 0.00 C ATOM 152 O CYS A 45 3.803 -6.468 1.327 1.00 0.00 O ATOM 153 CB CYS A 45 2.205 -3.616 1.177 1.00 0.00 C ATOM 154 SG CYS A 45 2.507 -2.189 0.127 1.00 0.00 S ATOM 0 H CYS A 45 0.220 -4.705 0.400 1.00 0.00 H new ATOM 0 HA CYS A 45 3.013 -4.898 -0.392 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.228 -3.518 1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.945 -3.641 1.977 1.00 0.00 H new ATOM 158 N ALA A 46 1.687 -6.578 2.099 1.00 0.00 N ATOM 159 CA ALA A 46 1.821 -7.774 2.928 1.00 0.00 C ATOM 160 C ALA A 46 2.609 -8.886 2.225 1.00 0.00 C ATOM 161 O ALA A 46 3.322 -9.649 2.875 1.00 0.00 O ATOM 162 CB ALA A 46 0.427 -8.252 3.341 1.00 0.00 C ATOM 0 H ALA A 46 0.759 -6.160 2.162 1.00 0.00 H new ATOM 0 HA ALA A 46 2.396 -7.516 3.817 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.517 -9.145 3.960 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.074 -7.467 3.907 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.156 -8.486 2.450 1.00 0.00 H new ATOM 168 N LYS A 47 2.463 -8.954 0.898 1.00 0.00 N ATOM 169 CA LYS A 47 3.273 -9.761 0.000 1.00 0.00 C ATOM 170 C LYS A 47 4.766 -9.377 0.071 1.00 0.00 C ATOM 171 O LYS A 47 5.552 -10.132 0.639 1.00 0.00 O ATOM 172 CB LYS A 47 2.707 -9.613 -1.418 1.00 0.00 C ATOM 173 CG LYS A 47 1.243 -10.062 -1.451 1.00 0.00 C ATOM 174 CD LYS A 47 0.656 -9.905 -2.857 1.00 0.00 C ATOM 175 CE LYS A 47 -0.837 -10.256 -2.830 1.00 0.00 C ATOM 176 NZ LYS A 47 -1.459 -10.088 -4.160 1.00 0.00 N ATOM 0 H LYS A 47 1.744 -8.423 0.406 1.00 0.00 H new ATOM 0 HA LYS A 47 3.225 -10.807 0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.784 -8.575 -1.742 1.00 0.00 H new ATOM 0 HB3 LYS A 47 3.294 -10.210 -2.116 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.170 -11.103 -1.136 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.661 -9.473 -0.742 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.794 -8.882 -3.208 1.00 0.00 H new ATOM 0 HD3 LYS A 47 1.181 -10.556 -3.557 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -0.963 -11.286 -2.496 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.348 -9.621 -2.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.468 -10.334 -4.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.360 -9.099 -4.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.987 -10.712 -4.845 1.00 0.00 H new ATOM 186 N ASP A 48 5.145 -8.228 -0.515 1.00 0.00 N ATOM 187 CA ASP A 48 6.516 -7.701 -0.525 1.00 0.00 C ATOM 188 C ASP A 48 6.587 -6.229 -0.971 1.00 0.00 C ATOM 189 O ASP A 48 7.386 -5.825 -1.814 1.00 0.00 O ATOM 190 CB ASP A 48 7.403 -8.614 -1.367 1.00 0.00 C ATOM 191 CG ASP A 48 8.862 -8.192 -1.338 1.00 0.00 C ATOM 192 OD1 ASP A 48 9.384 -7.914 -0.235 1.00 0.00 O ATOM 193 OD2 ASP A 48 9.457 -8.002 -2.421 1.00 0.00 O ATOM 0 H ASP A 48 4.486 -7.625 -1.008 1.00 0.00 H new ATOM 0 HA ASP A 48 6.891 -7.700 0.498 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.316 -9.637 -1.002 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.047 -8.612 -2.397 1.00 0.00 H new ATOM 197 N CYS A 49 5.722 -5.425 -0.366 1.00 0.00 N ATOM 198 CA CYS A 49 5.657 -3.961 -0.541 1.00 0.00 C ATOM 199 C CYS A 49 5.670 -3.490 -2.026 1.00 0.00 C ATOM 200 O CYS A 49 6.607 -2.834 -2.474 1.00 0.00 O ATOM 201 CB CYS A 49 6.708 -3.247 0.358 1.00 0.00 C ATOM 202 SG CYS A 49 6.459 -1.453 0.263 1.00 0.00 S ATOM 0 H CYS A 49 5.018 -5.776 0.284 1.00 0.00 H new ATOM 0 HA CYS A 49 4.672 -3.649 -0.193 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.611 -3.585 1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.716 -3.503 0.032 1.00 0.00 H new ATOM 206 N VAL A 50 4.585 -3.716 -2.786 1.00 0.00 N ATOM 207 CA VAL A 50 4.346 -3.146 -4.137 1.00 0.00 C ATOM 208 C VAL A 50 5.116 -1.852 -4.480 1.00 0.00 C ATOM 209 O VAL A 50 5.676 -1.717 -5.567 1.00 0.00 O ATOM 210 CB VAL A 50 2.868 -2.733 -4.331 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.775 -3.734 -4.689 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.355 -2.026 -3.092 1.00 0.00 C ATOM 0 H VAL A 50 3.823 -4.318 -2.474 1.00 0.00 H new ATOM 0 HA VAL A 50 4.682 -3.964 -4.774 1.00 0.00 H new ATOM 0 HB VAL A 50 2.996 -2.146 -5.240 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.820 -3.215 -4.773 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.015 -4.210 -5.640 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.708 -4.494 -3.910 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.314 -1.740 -3.241 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.429 -2.695 -2.235 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.953 -1.134 -2.908 1.00 0.00 H new ATOM 222 N CYS A 51 5.039 -0.862 -3.585 1.00 0.00 N ATOM 223 CA CYS A 51 5.461 0.508 -3.794 1.00 0.00 C ATOM 224 C CYS A 51 6.980 0.648 -3.778 1.00 0.00 C ATOM 225 O CYS A 51 7.447 1.760 -3.987 1.00 0.00 O ATOM 226 CB CYS A 51 4.853 1.433 -2.721 1.00 0.00 C ATOM 227 SG CYS A 51 3.181 0.998 -2.109 1.00 0.00 S ATOM 0 H CYS A 51 4.660 -1.013 -2.650 1.00 0.00 H new ATOM 0 HA CYS A 51 5.102 0.802 -4.780 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.532 1.457 -1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.814 2.444 -3.126 1.00 0.00 H new ATOM 231 N LYS A 52 7.757 -0.413 -3.517 1.00 0.00 N ATOM 232 CA LYS A 52 9.214 -0.291 -3.406 1.00 0.00 C ATOM 233 C LYS A 52 9.861 0.595 -4.459 1.00 0.00 C ATOM 234 O LYS A 52 10.744 1.386 -4.129 1.00 0.00 O ATOM 235 CB LYS A 52 9.902 -1.666 -3.411 1.00 0.00 C ATOM 236 CG LYS A 52 9.802 -2.465 -2.103 1.00 0.00 C ATOM 237 CD LYS A 52 10.441 -3.843 -2.338 1.00 0.00 C ATOM 238 CE LYS A 52 10.390 -4.713 -1.079 1.00 0.00 C ATOM 239 NZ LYS A 52 10.827 -6.097 -1.355 1.00 0.00 N ATOM 0 H LYS A 52 7.402 -1.359 -3.380 1.00 0.00 H new ATOM 0 HA LYS A 52 9.364 0.201 -2.445 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.472 -2.264 -4.214 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.956 -1.524 -3.649 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.314 -1.940 -1.296 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.760 -2.574 -1.802 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.923 -4.350 -3.152 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.477 -3.715 -2.650 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.026 -4.277 -0.309 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.374 -4.724 -0.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.606 -6.700 -0.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.331 -6.457 -2.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.853 -6.109 -1.527 1.00 0.00 H new ATOM 249 N GLY A 53 9.453 0.449 -5.719 1.00 0.00 N ATOM 250 CA GLY A 53 10.070 1.229 -6.772 1.00 0.00 C ATOM 251 C GLY A 53 9.468 2.630 -6.971 1.00 0.00 C ATOM 252 O GLY A 53 9.964 3.404 -7.789 1.00 0.00 O ATOM 0 H GLY A 53 8.716 -0.187 -6.023 1.00 0.00 H new ATOM 0 HA2 GLY A 53 11.133 1.333 -6.553 1.00 0.00 H new ATOM 0 HA3 GLY A 53 9.990 0.677 -7.709 1.00 0.00 H new ATOM 256 N GLY A 54 8.424 2.994 -6.220 1.00 0.00 N ATOM 257 CA GLY A 54 7.812 4.320 -6.224 1.00 0.00 C ATOM 258 C GLY A 54 8.665 5.335 -5.453 1.00 0.00 C ATOM 259 O GLY A 54 8.198 5.996 -4.530 1.00 0.00 O ATOM 0 H GLY A 54 7.969 2.350 -5.572 1.00 0.00 H new ATOM 0 HA2 GLY A 54 7.682 4.659 -7.252 1.00 0.00 H new ATOM 0 HA3 GLY A 54 6.819 4.265 -5.778 1.00 0.00 H new ATOM 263 N GLU A 55 9.915 5.481 -5.892 1.00 0.00 N ATOM 264 CA GLU A 55 11.014 6.174 -5.219 1.00 0.00 C ATOM 265 C GLU A 55 10.663 7.602 -4.794 1.00 0.00 C ATOM 266 O GLU A 55 10.369 7.863 -3.631 1.00 0.00 O ATOM 267 CB GLU A 55 12.219 6.105 -6.157 1.00 0.00 C ATOM 268 CG GLU A 55 13.508 6.631 -5.507 1.00 0.00 C ATOM 269 CD GLU A 55 14.690 6.570 -6.464 1.00 0.00 C ATOM 270 OE1 GLU A 55 14.653 7.342 -7.446 1.00 0.00 O ATOM 271 OE2 GLU A 55 15.598 5.754 -6.199 1.00 0.00 O ATOM 0 H GLU A 55 10.207 5.092 -6.789 1.00 0.00 H new ATOM 0 HA GLU A 55 11.242 5.682 -4.273 1.00 0.00 H new ATOM 0 HB2 GLU A 55 12.371 5.072 -6.471 1.00 0.00 H new ATOM 0 HB3 GLU A 55 12.008 6.684 -7.056 1.00 0.00 H new ATOM 0 HG2 GLU A 55 13.357 7.660 -5.181 1.00 0.00 H new ATOM 0 HG3 GLU A 55 13.731 6.044 -4.616 1.00 0.00 H new ATOM 276 N ALA A 56 10.646 8.522 -5.761 1.00 0.00 N ATOM 277 CA ALA A 56 10.095 9.857 -5.584 1.00 0.00 C ATOM 278 C ALA A 56 8.603 9.854 -5.957 1.00 0.00 C ATOM 279 O ALA A 56 8.070 10.884 -6.367 1.00 0.00 O ATOM 280 CB ALA A 56 10.903 10.837 -6.441 1.00 0.00 C ATOM 0 H ALA A 56 11.019 8.355 -6.695 1.00 0.00 H new ATOM 0 HA ALA A 56 10.167 10.172 -4.543 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.502 11.843 -6.319 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.946 10.822 -6.126 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.836 10.544 -7.489 1.00 0.00 H new ATOM 286 N ALA A 57 7.936 8.693 -5.855 1.00 0.00 N ATOM 287 CA ALA A 57 6.519 8.561 -6.144 1.00 0.00 C ATOM 288 C ALA A 57 5.712 8.754 -4.847 1.00 0.00 C ATOM 289 O ALA A 57 6.044 9.615 -4.032 1.00 0.00 O ATOM 290 CB ALA A 57 6.301 7.216 -6.847 1.00 0.00 C ATOM 0 H ALA A 57 8.378 7.820 -5.567 1.00 0.00 H new ATOM 0 HA ALA A 57 6.158 9.332 -6.824 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.242 7.092 -7.075 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.877 7.191 -7.772 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.628 6.407 -6.194 1.00 0.00 H new ATOM 296 N GLU A 58 4.659 7.967 -4.625 1.00 0.00 N ATOM 297 CA GLU A 58 3.710 8.223 -3.540 1.00 0.00 C ATOM 298 C GLU A 58 4.044 7.559 -2.203 1.00 0.00 C ATOM 299 O GLU A 58 3.288 7.730 -1.248 1.00 0.00 O ATOM 300 CB GLU A 58 2.278 7.858 -3.957 1.00 0.00 C ATOM 301 CG GLU A 58 1.939 7.959 -5.454 1.00 0.00 C ATOM 302 CD GLU A 58 2.171 6.637 -6.171 1.00 0.00 C ATOM 303 OE1 GLU A 58 3.358 6.262 -6.279 1.00 0.00 O ATOM 304 OE2 GLU A 58 1.154 6.012 -6.551 1.00 0.00 O ATOM 0 H GLU A 58 4.441 7.143 -5.185 1.00 0.00 H new ATOM 0 HA GLU A 58 3.794 9.295 -3.364 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.081 6.836 -3.633 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.591 8.504 -3.410 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.898 8.260 -5.572 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.550 8.735 -5.914 1.00 0.00 H new ATOM 309 N ALA A 59 5.172 6.849 -2.119 1.00 0.00 N ATOM 310 CA ALA A 59 5.688 6.184 -0.919 1.00 0.00 C ATOM 311 C ALA A 59 5.373 6.929 0.392 1.00 0.00 C ATOM 312 O ALA A 59 4.930 6.319 1.368 1.00 0.00 O ATOM 313 CB ALA A 59 7.198 5.985 -1.083 1.00 0.00 C ATOM 0 H ALA A 59 5.781 6.716 -2.926 1.00 0.00 H new ATOM 0 HA ALA A 59 5.178 5.225 -0.830 1.00 0.00 H new ATOM 0 HB1 ALA A 59 7.598 5.491 -0.198 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.390 5.368 -1.961 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.681 6.954 -1.207 1.00 0.00 H new ATOM 319 N GLU A 60 5.580 8.252 0.383 1.00 0.00 N ATOM 320 CA GLU A 60 5.419 9.162 1.506 1.00 0.00 C ATOM 321 C GLU A 60 4.085 9.927 1.504 1.00 0.00 C ATOM 322 O GLU A 60 3.598 10.357 2.548 1.00 0.00 O ATOM 323 CB GLU A 60 6.593 10.145 1.482 1.00 0.00 C ATOM 324 CG GLU A 60 7.944 9.451 1.722 1.00 0.00 C ATOM 325 CD GLU A 60 9.082 10.448 1.908 1.00 0.00 C ATOM 326 OE1 GLU A 60 9.138 11.402 1.104 1.00 0.00 O ATOM 327 OE2 GLU A 60 9.867 10.238 2.857 1.00 0.00 O ATOM 0 H GLU A 60 5.882 8.737 -0.462 1.00 0.00 H new ATOM 0 HA GLU A 60 5.408 8.567 2.419 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.616 10.656 0.519 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.439 10.909 2.244 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.872 8.816 2.605 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.170 8.799 0.878 1.00 0.00 H new ATOM 332 N ALA A 61 3.472 10.070 0.334 1.00 0.00 N ATOM 333 CA ALA A 61 2.351 10.958 0.063 1.00 0.00 C ATOM 334 C ALA A 61 0.990 10.392 0.452 1.00 0.00 C ATOM 335 O ALA A 61 0.028 10.532 -0.300 1.00 0.00 O ATOM 336 CB ALA A 61 2.373 11.329 -1.421 1.00 0.00 C ATOM 0 H ALA A 61 3.759 9.543 -0.491 1.00 0.00 H new ATOM 0 HA ALA A 61 2.480 11.838 0.693 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.539 11.995 -1.642 1.00 0.00 H new ATOM 0 HB2 ALA A 61 3.311 11.832 -1.656 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.285 10.425 -2.023 1.00 0.00 H new ATOM 342 N GLU A 62 0.893 9.799 1.643 1.00 0.00 N ATOM 343 CA GLU A 62 -0.350 9.440 2.324 1.00 0.00 C ATOM 344 C GLU A 62 -1.293 8.458 1.591 1.00 0.00 C ATOM 345 O GLU A 62 -2.247 7.974 2.195 1.00 0.00 O ATOM 346 CB GLU A 62 -1.116 10.722 2.721 1.00 0.00 C ATOM 347 CG GLU A 62 -0.408 12.075 2.619 1.00 0.00 C ATOM 348 CD GLU A 62 -1.379 13.232 2.787 1.00 0.00 C ATOM 349 OE1 GLU A 62 -2.200 13.386 1.852 1.00 0.00 O ATOM 350 OE2 GLU A 62 -1.304 13.923 3.822 1.00 0.00 O ATOM 0 H GLU A 62 1.719 9.544 2.184 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.023 8.877 3.198 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.013 10.773 2.103 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.446 10.601 3.753 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.368 12.138 3.382 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.088 12.154 1.652 1.00 0.00 H new ATOM 355 N LYS A 63 -1.073 8.185 0.299 1.00 0.00 N ATOM 356 CA LYS A 63 -1.997 7.481 -0.581 1.00 0.00 C ATOM 357 C LYS A 63 -1.305 7.223 -1.929 1.00 0.00 C ATOM 358 O LYS A 63 -0.623 8.112 -2.431 1.00 0.00 O ATOM 359 CB LYS A 63 -3.258 8.351 -0.762 1.00 0.00 C ATOM 360 CG LYS A 63 -2.928 9.847 -0.939 1.00 0.00 C ATOM 361 CD LYS A 63 -4.196 10.651 -1.251 1.00 0.00 C ATOM 362 CE LYS A 63 -3.922 12.164 -1.285 1.00 0.00 C ATOM 363 NZ LYS A 63 -3.826 12.762 0.068 1.00 0.00 N ATOM 0 H LYS A 63 -0.213 8.461 -0.174 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.288 6.521 -0.155 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.815 8.001 -1.631 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.908 8.226 0.104 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.462 10.231 -0.031 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.205 9.972 -1.745 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -4.600 10.334 -2.212 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.956 10.436 -0.500 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.993 12.348 -1.825 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.718 12.660 -1.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.177 13.741 0.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -4.400 12.207 0.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.834 12.758 0.380 1.00 0.00 H new ATOM 373 N CYS A 64 -1.426 6.011 -2.488 1.00 0.00 N ATOM 374 CA CYS A 64 -0.676 5.571 -3.675 1.00 0.00 C ATOM 375 C CYS A 64 -1.570 4.927 -4.746 1.00 0.00 C ATOM 376 O CYS A 64 -2.732 4.614 -4.481 1.00 0.00 O ATOM 377 CB CYS A 64 0.437 4.637 -3.205 1.00 0.00 C ATOM 378 SG CYS A 64 -0.296 3.075 -2.728 1.00 0.00 S ATOM 0 H CYS A 64 -2.057 5.297 -2.124 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.245 6.441 -4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.166 4.486 -4.001 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.971 5.078 -2.363 1.00 0.00 H new ATOM 382 N SER A 65 -1.030 4.647 -5.932 1.00 0.00 N ATOM 383 CA SER A 65 -1.810 4.323 -7.114 1.00 0.00 C ATOM 384 C SER A 65 -1.555 2.917 -7.617 1.00 0.00 C ATOM 385 O SER A 65 -1.671 2.656 -8.813 1.00 0.00 O ATOM 386 CB SER A 65 -1.486 5.350 -8.213 1.00 0.00 C ATOM 387 OG SER A 65 -1.205 6.627 -7.668 1.00 0.00 O ATOM 0 H SER A 65 -0.023 4.640 -6.095 1.00 0.00 H new ATOM 0 HA SER A 65 -2.866 4.366 -6.846 1.00 0.00 H new ATOM 0 HB2 SER A 65 -0.630 5.005 -8.793 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.328 5.425 -8.901 1.00 0.00 H new ATOM 0 HG SER A 65 -0.256 6.678 -7.427 1.00 0.00 H new ATOM 392 N CYS A 66 -1.238 2.017 -6.684 1.00 0.00 N ATOM 393 CA CYS A 66 -1.193 0.585 -6.940 1.00 0.00 C ATOM 394 C CYS A 66 -2.205 -0.139 -6.063 1.00 0.00 C ATOM 395 O CYS A 66 -3.066 -0.880 -6.523 1.00 0.00 O ATOM 396 CB CYS A 66 0.227 -0.008 -6.835 1.00 0.00 C ATOM 397 SG CYS A 66 1.370 0.907 -5.764 1.00 0.00 S ATOM 0 H CYS A 66 -1.004 2.269 -5.724 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.478 0.428 -7.980 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.150 -1.031 -6.467 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.656 -0.061 -7.836 1.00 0.00 H new ATOM 401 N CYS A 67 -2.076 0.104 -4.766 1.00 0.00 N ATOM 402 CA CYS A 67 -2.812 -0.586 -3.719 1.00 0.00 C ATOM 403 C CYS A 67 -4.286 -0.187 -3.609 1.00 0.00 C ATOM 404 O CYS A 67 -5.115 -0.992 -3.169 1.00 0.00 O ATOM 405 CB CYS A 67 -2.086 -0.335 -2.405 1.00 0.00 C ATOM 406 SG CYS A 67 -0.391 -0.911 -2.485 1.00 0.00 S ATOM 0 H CYS A 67 -1.435 0.810 -4.403 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.836 -1.646 -3.972 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.101 0.730 -2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.608 -0.843 -1.594 1.00 0.00 H new ATOM 410 N GLN A 68 -4.612 1.063 -3.940 1.00 0.00 N ATOM 411 CA GLN A 68 -5.978 1.554 -3.854 1.00 0.00 C ATOM 412 C GLN A 68 -6.859 0.902 -4.926 1.00 0.00 C ATOM 413 O GLN A 68 -8.063 0.735 -4.733 1.00 0.00 O ATOM 414 CB GLN A 68 -5.998 3.087 -3.949 1.00 0.00 C ATOM 415 CG GLN A 68 -5.414 3.740 -2.687 1.00 0.00 C ATOM 416 CD GLN A 68 -5.639 5.248 -2.671 1.00 0.00 C ATOM 417 OE1 GLN A 68 -6.538 5.749 -2.009 1.00 0.00 O ATOM 418 NE2 GLN A 68 -4.830 5.997 -3.400 1.00 0.00 N ATOM 0 H GLN A 68 -3.940 1.754 -4.272 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.393 1.276 -2.885 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -5.427 3.405 -4.821 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.022 3.430 -4.096 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.872 3.295 -1.803 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -4.346 3.532 -2.632 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.086 5.562 -3.946 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -4.950 7.010 -3.417 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 4.306 -0.975 1.428 1.00 0.00 CD HETATM 427 CD CD A 70 2.527 2.120 0.011 1.00 0.00 CD HETATM 428 CD CD A 71 0.315 -0.969 -0.087 1.00 0.00 CD HETATM 429 CD CD A 72 0.983 1.012 -3.296 1.00 0.00 CD