USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 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 Set 1.1: A 63 LYS NZ :NH3+ -147:sc= 1.77 (180deg=-0.408) USER MOD Set 1.2: A 68 GLN : amide:sc= 0.801 K(o=2.6,f=-12!) USER MOD Single : A 32 LYS NZ :NH3+ -155:sc= 2.1 (180deg=0.861) USER MOD Single : A 33 SER OG : rot -84:sc= 1.19 USER MOD Single : A 36 SER OG : rot 62:sc= 1.22 USER MOD Single : A 44 LYS NZ :NH3+ 166:sc= 1.72 (180deg=1.42) USER MOD Single : A 47 LYS NZ :NH3+ 153:sc= -1.01 (180deg=-3.42!) USER MOD Single : A 52 LYS NZ :NH3+ -171:sc= -0.184 (180deg=-0.243) USER MOD Single : A 65 SER OG : rot 31:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 9.325 -4.469 2.905 1.00 0.00 N ATOM 2 CA LYS A 32 8.679 -3.309 2.323 1.00 0.00 C ATOM 3 C LYS A 32 7.842 -3.640 1.079 1.00 0.00 C ATOM 4 O LYS A 32 8.268 -4.444 0.248 1.00 0.00 O ATOM 5 CB LYS A 32 9.735 -2.227 2.082 1.00 0.00 C ATOM 6 CG LYS A 32 10.689 -2.457 0.897 1.00 0.00 C ATOM 7 CD LYS A 32 11.825 -3.458 1.194 1.00 0.00 C ATOM 8 CE LYS A 32 11.818 -4.704 0.293 1.00 0.00 C ATOM 9 NZ LYS A 32 10.653 -5.572 0.553 1.00 0.00 N ATOM 0 HA LYS A 32 7.943 -2.924 3.029 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.223 -1.277 1.929 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.333 -2.125 2.988 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.113 -2.818 0.045 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.126 -1.502 0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.782 -2.948 1.083 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.752 -3.775 2.234 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.813 -4.395 -0.752 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.735 -5.271 0.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.878 -6.548 0.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.421 -5.547 1.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.838 -5.233 0.003 1.00 0.00 H new ATOM 19 N SER A 33 6.659 -3.041 0.939 1.00 0.00 N ATOM 20 CA SER A 33 5.748 -3.368 -0.151 1.00 0.00 C ATOM 21 C SER A 33 6.190 -2.795 -1.505 1.00 0.00 C ATOM 22 O SER A 33 6.613 -3.525 -2.400 1.00 0.00 O ATOM 23 CB SER A 33 4.313 -2.960 0.256 1.00 0.00 C ATOM 24 OG SER A 33 4.004 -1.600 0.016 1.00 0.00 O ATOM 0 H SER A 33 6.310 -2.322 1.573 1.00 0.00 H new ATOM 0 HA SER A 33 5.767 -4.446 -0.312 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.603 -3.583 -0.287 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.175 -3.170 1.317 1.00 0.00 H new ATOM 0 HG SER A 33 4.317 -1.056 0.769 1.00 0.00 H new ATOM 29 N CYS A 34 6.064 -1.476 -1.622 1.00 0.00 N ATOM 30 CA CYS A 34 5.934 -0.682 -2.847 1.00 0.00 C ATOM 31 C CYS A 34 5.362 0.691 -2.480 1.00 0.00 C ATOM 32 O CYS A 34 5.810 1.714 -2.987 1.00 0.00 O ATOM 33 CB CYS A 34 5.073 -1.404 -3.905 1.00 0.00 C ATOM 34 SG CYS A 34 3.471 -1.960 -3.239 1.00 0.00 S ATOM 0 H CYS A 34 6.049 -0.882 -0.793 1.00 0.00 H new ATOM 0 HA CYS A 34 6.916 -0.550 -3.301 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.900 -0.734 -4.747 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.621 -2.264 -4.290 1.00 0.00 H new ATOM 38 N CYS A 35 4.409 0.668 -1.548 1.00 0.00 N ATOM 39 CA CYS A 35 3.859 1.780 -0.796 1.00 0.00 C ATOM 40 C CYS A 35 4.171 1.643 0.710 1.00 0.00 C ATOM 41 O CYS A 35 4.757 0.642 1.131 1.00 0.00 O ATOM 42 CB CYS A 35 2.345 1.632 -0.880 1.00 0.00 C ATOM 43 SG CYS A 35 1.469 1.543 -2.449 1.00 0.00 S ATOM 0 H CYS A 35 3.967 -0.212 -1.281 1.00 0.00 H new ATOM 0 HA CYS A 35 4.263 2.713 -1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.089 0.728 -0.328 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.918 2.472 -0.332 1.00 0.00 H new ATOM 47 N SER A 36 3.549 2.519 1.515 1.00 0.00 N ATOM 48 CA SER A 36 3.268 2.292 2.938 1.00 0.00 C ATOM 49 C SER A 36 1.801 2.602 3.318 1.00 0.00 C ATOM 50 O SER A 36 1.551 3.388 4.233 1.00 0.00 O ATOM 51 CB SER A 36 4.246 3.094 3.810 1.00 0.00 C ATOM 52 OG SER A 36 5.588 2.849 3.441 1.00 0.00 O ATOM 0 H SER A 36 3.220 3.426 1.184 1.00 0.00 H new ATOM 0 HA SER A 36 3.414 1.229 3.127 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.030 4.158 3.716 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.101 2.830 4.858 1.00 0.00 H new ATOM 0 HG SER A 36 5.729 3.133 2.514 1.00 0.00 H new ATOM 57 N CYS A 37 0.827 1.960 2.648 1.00 0.00 N ATOM 58 CA CYS A 37 -0.601 1.913 3.046 1.00 0.00 C ATOM 59 C CYS A 37 -1.182 0.486 3.116 1.00 0.00 C ATOM 60 O CYS A 37 -2.398 0.286 3.193 1.00 0.00 O ATOM 61 CB CYS A 37 -1.491 2.796 2.145 1.00 0.00 C ATOM 62 SG CYS A 37 -0.909 3.061 0.449 1.00 0.00 S ATOM 0 H CYS A 37 1.012 1.443 1.789 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.613 2.317 4.058 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.483 2.347 2.099 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.603 3.769 2.624 1.00 0.00 H new ATOM 66 N CYS A 38 -0.323 -0.518 3.039 1.00 0.00 N ATOM 67 CA CYS A 38 -0.648 -1.888 2.719 1.00 0.00 C ATOM 68 C CYS A 38 0.629 -2.688 3.022 1.00 0.00 C ATOM 69 O CYS A 38 1.698 -2.082 3.083 1.00 0.00 O ATOM 70 CB CYS A 38 -1.192 -1.912 1.296 1.00 0.00 C ATOM 71 SG CYS A 38 -0.261 -1.006 0.035 1.00 0.00 S ATOM 0 H CYS A 38 0.674 -0.385 3.209 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.440 -2.356 3.303 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.263 -2.953 0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.207 -1.515 1.316 1.00 0.00 H new ATOM 75 N PRO A 39 0.525 -3.984 3.350 1.00 0.00 N ATOM 76 CA PRO A 39 1.489 -4.640 4.226 1.00 0.00 C ATOM 77 C PRO A 39 2.866 -4.816 3.581 1.00 0.00 C ATOM 78 O PRO A 39 3.887 -4.430 4.141 1.00 0.00 O ATOM 79 CB PRO A 39 0.844 -5.990 4.580 1.00 0.00 C ATOM 80 CG PRO A 39 -0.158 -6.260 3.456 1.00 0.00 C ATOM 81 CD PRO A 39 -0.596 -4.858 3.047 1.00 0.00 C ATOM 0 HA PRO A 39 1.691 -4.034 5.109 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.592 -6.781 4.640 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.347 -5.947 5.549 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.301 -6.798 2.626 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -0.999 -6.862 3.800 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.844 -4.821 1.986 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.488 -4.553 3.594 1.00 0.00 H new ATOM 86 N ALA A 40 2.859 -5.473 2.423 1.00 0.00 N ATOM 87 CA ALA A 40 3.996 -6.058 1.711 1.00 0.00 C ATOM 88 C ALA A 40 3.509 -7.107 0.709 1.00 0.00 C ATOM 89 O ALA A 40 4.064 -7.245 -0.378 1.00 0.00 O ATOM 90 CB ALA A 40 5.013 -6.670 2.670 1.00 0.00 C ATOM 0 H ALA A 40 1.987 -5.623 1.916 1.00 0.00 H new ATOM 0 HA ALA A 40 4.498 -5.254 1.172 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.841 -7.093 2.101 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.391 -5.898 3.341 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.535 -7.456 3.254 1.00 0.00 H new ATOM 96 N GLU A 41 2.457 -7.834 1.091 1.00 0.00 N ATOM 97 CA GLU A 41 1.940 -9.000 0.407 1.00 0.00 C ATOM 98 C GLU A 41 0.608 -8.725 -0.297 1.00 0.00 C ATOM 99 O GLU A 41 0.056 -9.647 -0.891 1.00 0.00 O ATOM 100 CB GLU A 41 1.811 -10.126 1.445 1.00 0.00 C ATOM 101 CG GLU A 41 0.946 -9.734 2.661 1.00 0.00 C ATOM 102 CD GLU A 41 0.718 -10.895 3.622 1.00 0.00 C ATOM 103 OE1 GLU A 41 1.698 -11.632 3.864 1.00 0.00 O ATOM 104 OE2 GLU A 41 -0.425 -10.997 4.113 1.00 0.00 O ATOM 0 H GLU A 41 1.922 -7.606 1.929 1.00 0.00 H new ATOM 0 HA GLU A 41 2.628 -9.291 -0.387 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.378 -11.004 0.967 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.805 -10.409 1.790 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.428 -8.915 3.195 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.017 -9.363 2.311 1.00 0.00 H new ATOM 109 N CYS A 42 0.058 -7.495 -0.239 1.00 0.00 N ATOM 110 CA CYS A 42 -1.248 -7.226 -0.830 1.00 0.00 C ATOM 111 C CYS A 42 -1.418 -7.676 -2.295 1.00 0.00 C ATOM 112 O CYS A 42 -1.115 -6.959 -3.257 1.00 0.00 O ATOM 113 CB CYS A 42 -1.619 -5.758 -0.707 1.00 0.00 C ATOM 114 SG CYS A 42 -0.231 -4.762 -1.185 1.00 0.00 S ATOM 0 H CYS A 42 0.498 -6.690 0.206 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.930 -7.844 -0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.478 -5.534 -1.340 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.910 -5.529 0.318 1.00 0.00 H new ATOM 118 N GLU A 43 -2.125 -8.787 -2.432 1.00 0.00 N ATOM 119 CA GLU A 43 -2.623 -9.390 -3.662 1.00 0.00 C ATOM 120 C GLU A 43 -3.192 -8.345 -4.622 1.00 0.00 C ATOM 121 O GLU A 43 -3.136 -8.492 -5.842 1.00 0.00 O ATOM 122 CB GLU A 43 -3.750 -10.372 -3.311 1.00 0.00 C ATOM 123 CG GLU A 43 -3.354 -11.471 -2.319 1.00 0.00 C ATOM 124 CD GLU A 43 -4.518 -12.424 -2.072 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.566 -11.914 -1.620 1.00 0.00 O ATOM 126 OE2 GLU A 43 -4.343 -13.625 -2.362 1.00 0.00 O ATOM 0 H GLU A 43 -2.389 -9.339 -1.616 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.786 -9.891 -4.149 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.587 -9.810 -2.896 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.105 -10.840 -4.229 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.500 -12.026 -2.707 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.041 -11.021 -1.377 1.00 0.00 H new ATOM 131 N LYS A 44 -3.772 -7.284 -4.056 1.00 0.00 N ATOM 132 CA LYS A 44 -4.350 -6.224 -4.836 1.00 0.00 C ATOM 133 C LYS A 44 -3.259 -5.435 -5.545 1.00 0.00 C ATOM 134 O LYS A 44 -3.357 -5.226 -6.754 1.00 0.00 O ATOM 135 CB LYS A 44 -5.214 -5.326 -3.946 1.00 0.00 C ATOM 136 CG LYS A 44 -6.571 -5.915 -3.547 1.00 0.00 C ATOM 137 CD LYS A 44 -6.448 -6.962 -2.440 1.00 0.00 C ATOM 138 CE LYS A 44 -7.817 -7.339 -1.846 1.00 0.00 C ATOM 139 NZ LYS A 44 -8.293 -6.325 -0.879 1.00 0.00 N ATOM 0 H LYS A 44 -3.846 -7.150 -3.048 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.996 -6.652 -5.602 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.655 -5.095 -3.039 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.384 -4.383 -4.465 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.229 -5.112 -3.213 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -7.039 -6.368 -4.421 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.968 -7.856 -2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.803 -6.579 -1.649 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.545 -7.445 -2.650 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.745 -8.308 -1.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -9.302 -6.481 -0.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.750 -6.406 0.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -8.162 -5.374 -1.280 1.00 0.00 H new ATOM 149 N CYS A 45 -2.211 -5.025 -4.820 1.00 0.00 N ATOM 150 CA CYS A 45 -1.123 -4.302 -5.483 1.00 0.00 C ATOM 151 C CYS A 45 -0.365 -5.262 -6.394 1.00 0.00 C ATOM 152 O CYS A 45 0.096 -4.831 -7.448 1.00 0.00 O ATOM 153 CB CYS A 45 -0.171 -3.625 -4.489 1.00 0.00 C ATOM 154 SG CYS A 45 -0.549 -1.889 -4.019 1.00 0.00 S ATOM 0 H CYS A 45 -2.095 -5.173 -3.818 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.564 -3.500 -6.075 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.149 -4.225 -3.579 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.833 -3.650 -4.912 1.00 0.00 H new ATOM 158 N ALA A 46 -0.273 -6.543 -6.020 1.00 0.00 N ATOM 159 CA ALA A 46 0.498 -7.535 -6.776 1.00 0.00 C ATOM 160 C ALA A 46 0.163 -7.544 -8.281 1.00 0.00 C ATOM 161 O ALA A 46 1.023 -7.803 -9.118 1.00 0.00 O ATOM 162 CB ALA A 46 0.303 -8.920 -6.154 1.00 0.00 C ATOM 0 H ALA A 46 -0.729 -6.920 -5.189 1.00 0.00 H new ATOM 0 HA ALA A 46 1.549 -7.252 -6.711 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.877 -9.656 -6.717 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.647 -8.906 -5.120 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.754 -9.186 -6.181 1.00 0.00 H new ATOM 168 N LYS A 47 -1.094 -7.242 -8.615 1.00 0.00 N ATOM 169 CA LYS A 47 -1.561 -6.972 -9.969 1.00 0.00 C ATOM 170 C LYS A 47 -0.867 -5.777 -10.651 1.00 0.00 C ATOM 171 O LYS A 47 -0.441 -5.876 -11.801 1.00 0.00 O ATOM 172 CB LYS A 47 -3.039 -6.630 -9.879 1.00 0.00 C ATOM 173 CG LYS A 47 -3.906 -7.758 -9.330 1.00 0.00 C ATOM 174 CD LYS A 47 -5.365 -7.463 -9.683 1.00 0.00 C ATOM 175 CE LYS A 47 -6.017 -6.326 -8.871 1.00 0.00 C ATOM 176 NZ LYS A 47 -5.544 -4.965 -9.227 1.00 0.00 N ATOM 0 H LYS A 47 -1.839 -7.177 -7.921 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.341 -7.859 -10.563 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.160 -5.752 -9.245 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.399 -6.359 -10.871 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.599 -8.713 -9.755 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.786 -7.837 -8.250 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.423 -7.212 -10.742 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.949 -8.372 -9.539 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.097 -6.370 -9.011 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.826 -6.498 -7.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.289 -4.272 -9.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.692 -4.738 -8.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.319 -4.930 -10.242 1.00 0.00 H new ATOM 186 N ASP A 48 -0.903 -4.615 -9.987 1.00 0.00 N ATOM 187 CA ASP A 48 -0.944 -3.295 -10.625 1.00 0.00 C ATOM 188 C ASP A 48 -0.834 -2.092 -9.654 1.00 0.00 C ATOM 189 O ASP A 48 -1.141 -0.960 -10.036 1.00 0.00 O ATOM 190 CB ASP A 48 -2.227 -3.204 -11.479 1.00 0.00 C ATOM 191 CG ASP A 48 -3.506 -3.467 -10.700 1.00 0.00 C ATOM 192 OD1 ASP A 48 -3.523 -3.316 -9.457 1.00 0.00 O ATOM 193 OD2 ASP A 48 -4.489 -3.924 -11.324 1.00 0.00 O ATOM 0 H ASP A 48 -0.904 -4.566 -8.968 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.051 -3.216 -11.245 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.284 -2.212 -11.927 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -2.158 -3.920 -12.298 1.00 0.00 H new ATOM 197 N CYS A 49 -0.370 -2.300 -8.416 1.00 0.00 N ATOM 198 CA CYS A 49 -0.214 -1.262 -7.392 1.00 0.00 C ATOM 199 C CYS A 49 -1.502 -0.446 -7.155 1.00 0.00 C ATOM 200 O CYS A 49 -1.474 0.778 -7.142 1.00 0.00 O ATOM 201 CB CYS A 49 1.087 -0.477 -7.682 1.00 0.00 C ATOM 202 SG CYS A 49 1.948 0.309 -6.261 1.00 0.00 S ATOM 0 H CYS A 49 -0.084 -3.223 -8.090 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.079 -1.705 -6.405 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.789 -1.158 -8.164 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.853 0.304 -8.405 1.00 0.00 H new ATOM 206 N VAL A 50 -2.628 -1.135 -6.902 1.00 0.00 N ATOM 207 CA VAL A 50 -4.026 -0.671 -6.766 1.00 0.00 C ATOM 208 C VAL A 50 -4.273 0.767 -6.323 1.00 0.00 C ATOM 209 O VAL A 50 -5.252 1.387 -6.732 1.00 0.00 O ATOM 210 CB VAL A 50 -4.863 -1.600 -5.842 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.460 -2.710 -6.706 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.140 -2.037 -4.588 1.00 0.00 C ATOM 0 H VAL A 50 -2.578 -2.146 -6.773 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.347 -0.713 -7.807 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.693 -1.046 -5.404 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -6.053 -3.378 -6.082 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -6.096 -2.271 -7.474 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.657 -3.274 -7.179 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.792 -2.682 -3.998 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.238 -2.584 -4.860 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.869 -1.160 -4.000 1.00 0.00 H new ATOM 222 N CYS A 51 -3.425 1.270 -5.445 1.00 0.00 N ATOM 223 CA CYS A 51 -3.571 2.600 -4.856 1.00 0.00 C ATOM 224 C CYS A 51 -3.210 3.702 -5.862 1.00 0.00 C ATOM 225 O CYS A 51 -3.625 4.846 -5.721 1.00 0.00 O ATOM 226 CB CYS A 51 -2.713 2.696 -3.591 1.00 0.00 C ATOM 227 SG CYS A 51 -2.457 1.079 -2.802 1.00 0.00 S ATOM 0 H CYS A 51 -2.603 0.765 -5.113 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.616 2.751 -4.585 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.746 3.131 -3.843 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -3.191 3.372 -2.882 1.00 0.00 H new ATOM 231 N LYS A 52 -2.370 3.357 -6.835 1.00 0.00 N ATOM 232 CA LYS A 52 -1.889 4.102 -8.000 1.00 0.00 C ATOM 233 C LYS A 52 -1.540 5.591 -7.879 1.00 0.00 C ATOM 234 O LYS A 52 -1.238 6.229 -8.885 1.00 0.00 O ATOM 235 CB LYS A 52 -2.737 3.771 -9.238 1.00 0.00 C ATOM 236 CG LYS A 52 -2.748 2.256 -9.495 1.00 0.00 C ATOM 237 CD LYS A 52 -3.377 1.881 -10.845 1.00 0.00 C ATOM 238 CE LYS A 52 -2.330 1.701 -11.953 1.00 0.00 C ATOM 239 NZ LYS A 52 -1.440 2.874 -12.074 1.00 0.00 N ATOM 0 H LYS A 52 -1.955 2.425 -6.824 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.874 3.719 -8.107 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.757 4.128 -9.094 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.337 4.290 -10.109 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.726 1.880 -9.460 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.298 1.761 -8.694 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.945 0.957 -10.733 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -4.084 2.656 -11.140 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.732 0.813 -11.745 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.835 1.530 -12.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.852 2.777 -12.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.013 3.739 -12.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.828 2.933 -11.236 1.00 0.00 H new ATOM 249 N GLY A 53 -1.462 6.118 -6.663 1.00 0.00 N ATOM 250 CA GLY A 53 -0.961 7.455 -6.391 1.00 0.00 C ATOM 251 C GLY A 53 0.506 7.632 -6.803 1.00 0.00 C ATOM 252 O GLY A 53 0.867 8.611 -7.449 1.00 0.00 O ATOM 0 H GLY A 53 -1.752 5.616 -5.824 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -1.574 8.183 -6.922 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.064 7.668 -5.327 1.00 0.00 H new ATOM 256 N GLY A 54 1.376 6.712 -6.377 1.00 0.00 N ATOM 257 CA GLY A 54 2.806 6.684 -6.689 1.00 0.00 C ATOM 258 C GLY A 54 3.579 7.643 -5.785 1.00 0.00 C ATOM 259 O GLY A 54 4.508 7.255 -5.083 1.00 0.00 O ATOM 0 H GLY A 54 1.091 5.935 -5.781 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.190 5.671 -6.565 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.960 6.958 -7.733 1.00 0.00 H new ATOM 263 N GLU A 55 3.125 8.893 -5.778 1.00 0.00 N ATOM 264 CA GLU A 55 3.550 9.931 -4.845 1.00 0.00 C ATOM 265 C GLU A 55 2.804 9.733 -3.518 1.00 0.00 C ATOM 266 O GLU A 55 3.406 9.506 -2.470 1.00 0.00 O ATOM 267 CB GLU A 55 3.284 11.313 -5.459 1.00 0.00 C ATOM 268 CG GLU A 55 4.099 11.532 -6.744 1.00 0.00 C ATOM 269 CD GLU A 55 3.887 12.921 -7.332 1.00 0.00 C ATOM 270 OE1 GLU A 55 2.717 13.231 -7.641 1.00 0.00 O ATOM 271 OE2 GLU A 55 4.897 13.644 -7.457 1.00 0.00 O ATOM 0 H GLU A 55 2.427 9.222 -6.445 1.00 0.00 H new ATOM 0 HA GLU A 55 4.620 9.864 -4.648 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.222 11.414 -5.681 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.534 12.087 -4.734 1.00 0.00 H new ATOM 0 HG2 GLU A 55 5.158 11.388 -6.529 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.819 10.781 -7.482 1.00 0.00 H new ATOM 276 N ALA A 56 1.467 9.733 -3.579 1.00 0.00 N ATOM 277 CA ALA A 56 0.597 9.370 -2.461 1.00 0.00 C ATOM 278 C ALA A 56 0.613 7.850 -2.209 1.00 0.00 C ATOM 279 O ALA A 56 -0.405 7.175 -2.339 1.00 0.00 O ATOM 280 CB ALA A 56 -0.812 9.906 -2.739 1.00 0.00 C ATOM 0 H ALA A 56 0.954 9.990 -4.422 1.00 0.00 H new ATOM 0 HA ALA A 56 0.966 9.826 -1.542 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -1.471 9.642 -1.912 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -0.775 10.991 -2.842 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.193 9.467 -3.661 1.00 0.00 H new ATOM 286 N ALA A 57 1.790 7.325 -1.857 1.00 0.00 N ATOM 287 CA ALA A 57 2.057 5.915 -1.569 1.00 0.00 C ATOM 288 C ALA A 57 2.548 5.737 -0.122 1.00 0.00 C ATOM 289 O ALA A 57 2.097 4.847 0.603 1.00 0.00 O ATOM 290 CB ALA A 57 3.083 5.408 -2.588 1.00 0.00 C ATOM 0 H ALA A 57 2.625 7.903 -1.761 1.00 0.00 H new ATOM 0 HA ALA A 57 1.142 5.329 -1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 57 3.299 4.357 -2.394 1.00 0.00 H new ATOM 0 HB2 ALA A 57 2.680 5.516 -3.595 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.001 5.990 -2.500 1.00 0.00 H new ATOM 296 N GLU A 58 3.439 6.624 0.324 1.00 0.00 N ATOM 297 CA GLU A 58 3.909 6.678 1.703 1.00 0.00 C ATOM 298 C GLU A 58 2.867 7.348 2.608 1.00 0.00 C ATOM 299 O GLU A 58 3.033 8.466 3.086 1.00 0.00 O ATOM 300 CB GLU A 58 5.264 7.381 1.751 1.00 0.00 C ATOM 301 CG GLU A 58 6.339 6.664 0.910 1.00 0.00 C ATOM 302 CD GLU A 58 6.726 5.293 1.456 1.00 0.00 C ATOM 303 OE1 GLU A 58 5.930 4.346 1.265 1.00 0.00 O ATOM 304 OE2 GLU A 58 7.811 5.218 2.067 1.00 0.00 O ATOM 0 H GLU A 58 3.859 7.335 -0.275 1.00 0.00 H new ATOM 0 HA GLU A 58 4.044 5.666 2.085 1.00 0.00 H new ATOM 0 HB2 GLU A 58 5.150 8.404 1.392 1.00 0.00 H new ATOM 0 HB3 GLU A 58 5.600 7.442 2.786 1.00 0.00 H new ATOM 0 HG2 GLU A 58 5.974 6.550 -0.111 1.00 0.00 H new ATOM 0 HG3 GLU A 58 7.229 7.291 0.862 1.00 0.00 H new ATOM 309 N ALA A 59 1.767 6.632 2.826 1.00 0.00 N ATOM 310 CA ALA A 59 0.586 7.116 3.540 1.00 0.00 C ATOM 311 C ALA A 59 0.791 7.331 5.047 1.00 0.00 C ATOM 312 O ALA A 59 -0.057 7.942 5.693 1.00 0.00 O ATOM 313 CB ALA A 59 -0.565 6.143 3.295 1.00 0.00 C ATOM 0 H ALA A 59 1.669 5.670 2.501 1.00 0.00 H new ATOM 0 HA ALA A 59 0.362 8.106 3.143 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -1.454 6.491 3.822 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.774 6.089 2.227 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.290 5.154 3.662 1.00 0.00 H new ATOM 319 N GLU A 60 1.855 6.772 5.633 1.00 0.00 N ATOM 320 CA GLU A 60 2.281 6.926 7.018 1.00 0.00 C ATOM 321 C GLU A 60 1.437 6.122 8.016 1.00 0.00 C ATOM 322 O GLU A 60 1.949 5.559 8.978 1.00 0.00 O ATOM 323 CB GLU A 60 2.385 8.416 7.370 1.00 0.00 C ATOM 324 CG GLU A 60 3.624 8.613 8.244 1.00 0.00 C ATOM 325 CD GLU A 60 3.780 10.048 8.735 1.00 0.00 C ATOM 326 OE1 GLU A 60 2.870 10.497 9.466 1.00 0.00 O ATOM 327 OE2 GLU A 60 4.804 10.665 8.375 1.00 0.00 O ATOM 0 H GLU A 60 2.481 6.159 5.111 1.00 0.00 H new ATOM 0 HA GLU A 60 3.275 6.488 7.109 1.00 0.00 H new ATOM 0 HB2 GLU A 60 2.459 9.017 6.464 1.00 0.00 H new ATOM 0 HB3 GLU A 60 1.490 8.746 7.898 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.567 7.944 9.103 1.00 0.00 H new ATOM 0 HG3 GLU A 60 4.511 8.329 7.678 1.00 0.00 H new ATOM 332 N ALA A 61 0.135 6.036 7.748 1.00 0.00 N ATOM 333 CA ALA A 61 -0.842 5.352 8.592 1.00 0.00 C ATOM 334 C ALA A 61 -0.966 3.846 8.313 1.00 0.00 C ATOM 335 O ALA A 61 -1.786 3.177 8.937 1.00 0.00 O ATOM 336 CB ALA A 61 -2.194 6.056 8.444 1.00 0.00 C ATOM 0 H ALA A 61 -0.280 6.452 6.914 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.488 5.415 9.621 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -2.935 5.557 9.069 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -2.099 7.096 8.756 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -2.512 6.017 7.402 1.00 0.00 H new ATOM 342 N GLU A 62 -0.182 3.314 7.368 1.00 0.00 N ATOM 343 CA GLU A 62 -0.016 1.879 7.142 1.00 0.00 C ATOM 344 C GLU A 62 -1.285 1.190 6.615 1.00 0.00 C ATOM 345 O GLU A 62 -1.380 -0.036 6.620 1.00 0.00 O ATOM 346 CB GLU A 62 0.515 1.193 8.413 1.00 0.00 C ATOM 347 CG GLU A 62 1.588 2.017 9.143 1.00 0.00 C ATOM 348 CD GLU A 62 2.274 1.211 10.238 1.00 0.00 C ATOM 349 OE1 GLU A 62 1.697 1.150 11.345 1.00 0.00 O ATOM 350 OE2 GLU A 62 3.354 0.655 9.941 1.00 0.00 O ATOM 0 H GLU A 62 0.366 3.886 6.725 1.00 0.00 H new ATOM 0 HA GLU A 62 0.723 1.770 6.348 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.317 1.008 9.093 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.931 0.221 8.147 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.332 2.361 8.425 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.130 2.905 9.578 1.00 0.00 H new ATOM 355 N LYS A 63 -2.260 1.979 6.152 1.00 0.00 N ATOM 356 CA LYS A 63 -3.561 1.500 5.725 1.00 0.00 C ATOM 357 C LYS A 63 -4.127 2.405 4.621 1.00 0.00 C ATOM 358 O LYS A 63 -4.156 3.626 4.765 1.00 0.00 O ATOM 359 CB LYS A 63 -4.470 1.365 6.959 1.00 0.00 C ATOM 360 CG LYS A 63 -4.754 2.666 7.727 1.00 0.00 C ATOM 361 CD LYS A 63 -5.989 3.472 7.287 1.00 0.00 C ATOM 362 CE LYS A 63 -7.345 2.762 7.448 1.00 0.00 C ATOM 363 NZ LYS A 63 -7.752 1.996 6.247 1.00 0.00 N ATOM 0 H LYS A 63 -2.155 2.990 6.065 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.487 0.510 5.276 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.421 0.938 6.641 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.014 0.652 7.646 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -4.866 2.420 8.783 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.879 3.310 7.641 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -6.016 4.400 7.858 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -5.866 3.746 6.239 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -7.294 2.086 8.302 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -8.111 3.504 7.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -8.788 2.019 6.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -7.320 2.421 5.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -7.434 1.010 6.340 1.00 0.00 H new ATOM 373 N CYS A 64 -4.570 1.806 3.515 1.00 0.00 N ATOM 374 CA CYS A 64 -5.494 2.404 2.542 1.00 0.00 C ATOM 375 C CYS A 64 -6.928 1.949 2.840 1.00 0.00 C ATOM 376 O CYS A 64 -7.573 2.481 3.745 1.00 0.00 O ATOM 377 CB CYS A 64 -5.065 2.147 1.077 1.00 0.00 C ATOM 378 SG CYS A 64 -4.263 0.558 0.834 1.00 0.00 S ATOM 0 H CYS A 64 -4.288 0.859 3.260 1.00 0.00 H new ATOM 0 HA CYS A 64 -5.458 3.488 2.654 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.943 2.204 0.434 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -4.387 2.940 0.761 1.00 0.00 H new ATOM 382 N SER A 65 -7.412 0.968 2.077 1.00 0.00 N ATOM 383 CA SER A 65 -8.757 0.394 2.075 1.00 0.00 C ATOM 384 C SER A 65 -8.883 -0.668 0.971 1.00 0.00 C ATOM 385 O SER A 65 -9.471 -1.722 1.199 1.00 0.00 O ATOM 386 CB SER A 65 -9.836 1.470 1.874 1.00 0.00 C ATOM 387 OG SER A 65 -10.117 2.139 3.087 1.00 0.00 O ATOM 0 H SER A 65 -6.818 0.515 1.382 1.00 0.00 H new ATOM 0 HA SER A 65 -8.913 -0.068 3.050 1.00 0.00 H new ATOM 0 HB2 SER A 65 -9.502 2.190 1.127 1.00 0.00 H new ATOM 0 HB3 SER A 65 -10.746 1.010 1.489 1.00 0.00 H new ATOM 0 HG SER A 65 -9.310 2.163 3.642 1.00 0.00 H new ATOM 392 N CYS A 66 -8.313 -0.412 -0.220 1.00 0.00 N ATOM 393 CA CYS A 66 -8.440 -1.325 -1.368 1.00 0.00 C ATOM 394 C CYS A 66 -7.750 -2.644 -1.091 1.00 0.00 C ATOM 395 O CYS A 66 -8.278 -3.736 -1.314 1.00 0.00 O ATOM 396 CB CYS A 66 -7.910 -0.725 -2.685 1.00 0.00 C ATOM 397 SG CYS A 66 -6.442 0.355 -2.604 1.00 0.00 S ATOM 0 H CYS A 66 -7.759 0.422 -0.412 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.509 -1.492 -1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.681 -1.550 -3.359 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.719 -0.155 -3.142 1.00 0.00 H new ATOM 401 N CYS A 67 -6.522 -2.523 -0.604 1.00 0.00 N ATOM 402 CA CYS A 67 -5.727 -3.688 -0.313 1.00 0.00 C ATOM 403 C CYS A 67 -6.292 -4.482 0.853 1.00 0.00 C ATOM 404 O CYS A 67 -6.394 -5.702 0.790 1.00 0.00 O ATOM 405 CB CYS A 67 -4.303 -3.259 -0.085 1.00 0.00 C ATOM 406 SG CYS A 67 -3.670 -2.582 -1.593 1.00 0.00 S ATOM 0 H CYS A 67 -6.065 -1.633 -0.406 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.754 -4.367 -1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.254 -2.518 0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.698 -4.108 0.232 1.00 0.00 H new ATOM 410 N GLN A 68 -6.745 -3.751 1.860 1.00 0.00 N ATOM 411 CA GLN A 68 -7.687 -4.241 2.858 1.00 0.00 C ATOM 412 C GLN A 68 -9.049 -4.579 2.217 1.00 0.00 C ATOM 413 O GLN A 68 -9.225 -5.601 1.546 1.00 0.00 O ATOM 414 CB GLN A 68 -7.876 -3.172 3.942 1.00 0.00 C ATOM 415 CG GLN A 68 -6.567 -2.639 4.541 1.00 0.00 C ATOM 416 CD GLN A 68 -6.853 -1.638 5.654 1.00 0.00 C ATOM 417 OE1 GLN A 68 -7.030 -0.447 5.415 1.00 0.00 O ATOM 418 NE2 GLN A 68 -6.924 -2.099 6.892 1.00 0.00 N ATOM 0 H GLN A 68 -6.464 -2.782 2.010 1.00 0.00 H new ATOM 0 HA GLN A 68 -7.284 -5.153 3.299 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -8.434 -2.337 3.518 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -8.485 -3.589 4.744 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.977 -3.467 4.933 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -5.971 -2.164 3.762 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -6.775 -3.091 7.076 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -7.128 -1.462 7.662 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 1.558 -0.505 -3.923 1.00 0.00 CD HETATM 427 CD CD A 70 -0.602 1.159 -1.152 1.00 0.00 CD HETATM 428 CD CD A 71 -1.165 -2.515 -1.696 1.00 0.00 CD HETATM 429 CD CD A 72 -4.223 -0.151 -1.551 1.00 0.00 CD