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 Set 1.1: A 65 SER OG : rot 4:sc= 0.451 USER MOD Set 1.2: A 68 GLN : amide:sc= 1.15 K(o=1.6,f=0.29) 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 31:sc= 0.78 USER MOD Single : A 44 LYS NZ :NH3+ -177:sc= 2.28 (180deg=2.16) USER MOD Single : A 47 LYS NZ :NH3+ 146:sc= 0.827 (180deg=-1.04!) USER MOD Single : A 52 LYS NZ :NH3+ -172:sc= 0.761 (180deg=0.197) USER MOD Single : A 63 LYS NZ :NH3+ 166:sc= 2.39 (180deg=0.717) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 3.389 -4.955 7.611 1.00 0.00 N ATOM 2 CA LYS A 32 4.613 -4.539 8.291 1.00 0.00 C ATOM 3 C LYS A 32 4.731 -3.031 8.425 1.00 0.00 C ATOM 4 O LYS A 32 5.798 -2.531 8.771 1.00 0.00 O ATOM 5 CB LYS A 32 5.836 -5.142 7.574 1.00 0.00 C ATOM 6 CG LYS A 32 5.836 -6.680 7.540 1.00 0.00 C ATOM 7 CD LYS A 32 6.630 -7.321 8.691 1.00 0.00 C ATOM 8 CE LYS A 32 6.081 -6.944 10.073 1.00 0.00 C ATOM 9 NZ LYS A 32 6.722 -7.731 11.148 1.00 0.00 N ATOM 0 HA LYS A 32 4.572 -4.922 9.311 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.870 -4.765 6.552 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.743 -4.798 8.071 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.806 -7.036 7.577 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.254 -7.014 6.591 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.610 -8.405 8.580 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.673 -7.013 8.623 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.245 -5.881 10.252 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.004 -7.108 10.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.326 -7.449 12.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.544 -8.743 10.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.747 -7.555 11.144 1.00 0.00 H new ATOM 19 N SER A 33 3.629 -2.309 8.190 1.00 0.00 N ATOM 20 CA SER A 33 3.536 -0.853 8.334 1.00 0.00 C ATOM 21 C SER A 33 4.537 -0.213 7.401 1.00 0.00 C ATOM 22 O SER A 33 5.070 0.865 7.640 1.00 0.00 O ATOM 23 CB SER A 33 3.981 -0.537 9.742 1.00 0.00 C ATOM 24 OG SER A 33 3.328 0.599 10.271 1.00 0.00 O ATOM 0 H SER A 33 2.753 -2.734 7.886 1.00 0.00 H new ATOM 0 HA SER A 33 2.528 -0.497 8.120 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.786 -1.396 10.383 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.058 -0.371 9.751 1.00 0.00 H new ATOM 0 HG SER A 33 3.646 0.764 11.183 1.00 0.00 H new ATOM 29 N CYS A 34 4.803 -0.961 6.343 1.00 0.00 N ATOM 30 CA CYS A 34 5.949 -0.847 5.491 1.00 0.00 C ATOM 31 C CYS A 34 6.108 0.471 4.711 1.00 0.00 C ATOM 32 O CYS A 34 7.037 0.599 3.917 1.00 0.00 O ATOM 33 CB CYS A 34 5.825 -2.003 4.471 1.00 0.00 C ATOM 34 SG CYS A 34 4.139 -2.017 3.774 1.00 0.00 S ATOM 0 H CYS A 34 4.176 -1.709 6.047 1.00 0.00 H new ATOM 0 HA CYS A 34 6.827 -0.880 6.136 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.559 -1.880 3.674 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.038 -2.955 4.956 1.00 0.00 H new ATOM 38 N CYS A 35 5.183 1.402 4.911 1.00 0.00 N ATOM 39 CA CYS A 35 4.937 2.548 4.036 1.00 0.00 C ATOM 40 C CYS A 35 4.573 3.870 4.731 1.00 0.00 C ATOM 41 O CYS A 35 4.860 4.142 5.893 1.00 0.00 O ATOM 42 CB CYS A 35 3.767 2.068 3.151 1.00 0.00 C ATOM 43 SG CYS A 35 4.347 1.396 1.590 1.00 0.00 S ATOM 0 H CYS A 35 4.558 1.381 5.717 1.00 0.00 H new ATOM 0 HA CYS A 35 5.854 2.808 3.507 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.195 1.308 3.684 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.090 2.901 2.960 1.00 0.00 H new ATOM 47 N SER A 36 3.935 4.734 3.947 1.00 0.00 N ATOM 48 CA SER A 36 3.256 5.945 4.388 1.00 0.00 C ATOM 49 C SER A 36 1.973 6.132 3.555 1.00 0.00 C ATOM 50 O SER A 36 0.931 6.515 4.080 1.00 0.00 O ATOM 51 CB SER A 36 4.280 7.078 4.417 1.00 0.00 C ATOM 52 OG SER A 36 4.983 6.956 5.642 1.00 0.00 O ATOM 0 H SER A 36 3.875 4.601 2.938 1.00 0.00 H new ATOM 0 HA SER A 36 2.879 5.906 5.410 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.962 7.006 3.570 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.787 8.048 4.348 1.00 0.00 H new ATOM 0 HG SER A 36 5.024 6.012 5.903 1.00 0.00 H new ATOM 57 N CYS A 37 2.010 5.725 2.278 1.00 0.00 N ATOM 58 CA CYS A 37 0.854 5.508 1.416 1.00 0.00 C ATOM 59 C CYS A 37 -0.050 4.349 1.894 1.00 0.00 C ATOM 60 O CYS A 37 -1.142 4.188 1.351 1.00 0.00 O ATOM 61 CB CYS A 37 1.262 5.276 -0.064 1.00 0.00 C ATOM 62 SG CYS A 37 2.857 4.516 -0.425 1.00 0.00 S ATOM 0 H CYS A 37 2.891 5.531 1.802 1.00 0.00 H new ATOM 0 HA CYS A 37 0.276 6.430 1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.492 4.657 -0.524 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.237 6.243 -0.567 1.00 0.00 H new ATOM 66 N CYS A 38 0.407 3.516 2.839 1.00 0.00 N ATOM 67 CA CYS A 38 -0.233 2.251 3.193 1.00 0.00 C ATOM 68 C CYS A 38 -0.018 1.862 4.665 1.00 0.00 C ATOM 69 O CYS A 38 1.070 2.112 5.185 1.00 0.00 O ATOM 70 CB CYS A 38 0.418 1.136 2.376 1.00 0.00 C ATOM 71 SG CYS A 38 0.488 1.365 0.597 1.00 0.00 S ATOM 0 H CYS A 38 1.246 3.710 3.385 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.299 2.375 3.002 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.436 0.999 2.740 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.120 0.210 2.578 1.00 0.00 H new ATOM 75 N PRO A 39 -0.976 1.165 5.300 1.00 0.00 N ATOM 76 CA PRO A 39 -0.840 0.640 6.650 1.00 0.00 C ATOM 77 C PRO A 39 -0.369 -0.812 6.737 1.00 0.00 C ATOM 78 O PRO A 39 -0.386 -1.586 5.782 1.00 0.00 O ATOM 79 CB PRO A 39 -2.269 0.631 7.193 1.00 0.00 C ATOM 80 CG PRO A 39 -3.108 0.319 5.963 1.00 0.00 C ATOM 81 CD PRO A 39 -2.351 1.015 4.850 1.00 0.00 C ATOM 0 HA PRO A 39 -0.104 1.248 7.177 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.399 -0.122 7.970 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.539 1.592 7.631 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.186 -0.754 5.789 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.124 0.701 6.060 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.394 0.431 3.930 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.794 1.987 4.632 1.00 0.00 H new ATOM 86 N ALA A 40 -0.115 -1.196 7.986 1.00 0.00 N ATOM 87 CA ALA A 40 0.088 -2.535 8.522 1.00 0.00 C ATOM 88 C ALA A 40 -0.912 -3.635 8.115 1.00 0.00 C ATOM 89 O ALA A 40 -0.647 -4.801 8.398 1.00 0.00 O ATOM 90 CB ALA A 40 0.124 -2.350 10.038 1.00 0.00 C ATOM 0 H ALA A 40 -0.039 -0.498 8.726 1.00 0.00 H new ATOM 0 HA ALA A 40 1.008 -2.928 8.089 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.274 -3.317 10.519 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.943 -1.681 10.304 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.819 -1.920 10.375 1.00 0.00 H new ATOM 96 N GLU A 41 -2.024 -3.308 7.448 1.00 0.00 N ATOM 97 CA GLU A 41 -2.987 -4.282 6.943 1.00 0.00 C ATOM 98 C GLU A 41 -2.916 -4.425 5.414 1.00 0.00 C ATOM 99 O GLU A 41 -3.630 -5.249 4.847 1.00 0.00 O ATOM 100 CB GLU A 41 -4.392 -3.909 7.438 1.00 0.00 C ATOM 101 CG GLU A 41 -4.819 -2.486 7.040 1.00 0.00 C ATOM 102 CD GLU A 41 -6.244 -2.149 7.456 1.00 0.00 C ATOM 103 OE1 GLU A 41 -6.632 -2.573 8.565 1.00 0.00 O ATOM 104 OE2 GLU A 41 -6.905 -1.448 6.661 1.00 0.00 O ATOM 0 H GLU A 41 -2.281 -2.342 7.243 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.735 -5.267 7.336 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -5.112 -4.622 7.037 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.423 -4.000 8.524 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.136 -1.768 7.494 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.727 -2.375 5.960 1.00 0.00 H new ATOM 109 N CYS A 42 -2.065 -3.639 4.734 1.00 0.00 N ATOM 110 CA CYS A 42 -2.004 -3.568 3.277 1.00 0.00 C ATOM 111 C CYS A 42 -1.669 -4.869 2.512 1.00 0.00 C ATOM 112 O CYS A 42 -0.580 -5.026 1.958 1.00 0.00 O ATOM 113 CB CYS A 42 -1.077 -2.418 2.872 1.00 0.00 C ATOM 114 SG CYS A 42 -1.309 -2.204 1.090 1.00 0.00 S ATOM 0 H CYS A 42 -1.392 -3.027 5.195 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.031 -3.385 2.963 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.328 -1.505 3.412 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.038 -2.652 3.106 1.00 0.00 H new ATOM 118 N GLU A 43 -2.659 -5.743 2.374 1.00 0.00 N ATOM 119 CA GLU A 43 -2.758 -6.922 1.510 1.00 0.00 C ATOM 120 C GLU A 43 -1.739 -6.982 0.359 1.00 0.00 C ATOM 121 O GLU A 43 -1.060 -7.985 0.140 1.00 0.00 O ATOM 122 CB GLU A 43 -4.158 -6.929 0.849 1.00 0.00 C ATOM 123 CG GLU A 43 -5.388 -6.352 1.581 1.00 0.00 C ATOM 124 CD GLU A 43 -6.318 -5.656 0.590 1.00 0.00 C ATOM 125 OE1 GLU A 43 -7.092 -6.363 -0.085 1.00 0.00 O ATOM 126 OE2 GLU A 43 -6.162 -4.421 0.431 1.00 0.00 O ATOM 0 H GLU A 43 -3.510 -5.633 2.926 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.563 -7.772 2.164 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.068 -6.391 -0.095 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.390 -7.966 0.604 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.924 -7.152 2.092 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.066 -5.645 2.346 1.00 0.00 H new ATOM 131 N LYS A 44 -1.704 -5.919 -0.446 1.00 0.00 N ATOM 132 CA LYS A 44 -0.960 -5.842 -1.681 1.00 0.00 C ATOM 133 C LYS A 44 0.529 -5.849 -1.377 1.00 0.00 C ATOM 134 O LYS A 44 1.317 -6.520 -2.049 1.00 0.00 O ATOM 135 CB LYS A 44 -1.391 -4.562 -2.378 1.00 0.00 C ATOM 136 CG LYS A 44 -2.858 -4.716 -2.784 1.00 0.00 C ATOM 137 CD LYS A 44 -3.847 -3.927 -1.923 1.00 0.00 C ATOM 138 CE LYS A 44 -5.265 -4.126 -2.469 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.187 -3.163 -1.843 1.00 0.00 N ATOM 0 H LYS A 44 -2.216 -5.062 -0.238 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.157 -6.695 -2.330 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.267 -3.706 -1.714 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.770 -4.378 -3.255 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.969 -4.400 -3.821 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.123 -5.772 -2.742 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.793 -4.262 -0.887 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.588 -2.868 -1.929 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.268 -3.994 -3.551 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.600 -5.144 -2.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.155 -3.339 -2.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.156 -3.274 -0.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.902 -2.195 -2.096 1.00 0.00 H new ATOM 149 N CYS A 45 0.871 -5.113 -0.324 1.00 0.00 N ATOM 150 CA CYS A 45 2.198 -4.962 0.208 1.00 0.00 C ATOM 151 C CYS A 45 2.582 -6.141 1.092 1.00 0.00 C ATOM 152 O CYS A 45 3.682 -6.651 0.941 1.00 0.00 O ATOM 153 CB CYS A 45 2.217 -3.673 1.013 1.00 0.00 C ATOM 154 SG CYS A 45 2.634 -2.237 0.006 1.00 0.00 S ATOM 0 H CYS A 45 0.180 -4.579 0.203 1.00 0.00 H new ATOM 0 HA CYS A 45 2.922 -4.928 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.240 -3.520 1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.939 -3.766 1.825 1.00 0.00 H new ATOM 158 N ALA A 46 1.695 -6.603 1.974 1.00 0.00 N ATOM 159 CA ALA A 46 1.912 -7.761 2.847 1.00 0.00 C ATOM 160 C ALA A 46 2.633 -8.930 2.148 1.00 0.00 C ATOM 161 O ALA A 46 3.379 -9.674 2.780 1.00 0.00 O ATOM 162 CB ALA A 46 0.563 -8.209 3.418 1.00 0.00 C ATOM 0 H ALA A 46 0.780 -6.171 2.106 1.00 0.00 H new ATOM 0 HA ALA A 46 2.579 -7.450 3.651 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.712 -9.070 4.069 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.121 -7.393 3.990 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.105 -8.483 2.601 1.00 0.00 H new ATOM 168 N LYS A 47 2.409 -9.075 0.839 1.00 0.00 N ATOM 169 CA LYS A 47 3.154 -9.961 -0.039 1.00 0.00 C ATOM 170 C LYS A 47 4.647 -9.593 -0.162 1.00 0.00 C ATOM 171 O LYS A 47 5.500 -10.423 0.139 1.00 0.00 O ATOM 172 CB LYS A 47 2.495 -9.936 -1.419 1.00 0.00 C ATOM 173 CG LYS A 47 1.053 -10.441 -1.312 1.00 0.00 C ATOM 174 CD LYS A 47 0.403 -10.723 -2.676 1.00 0.00 C ATOM 175 CE LYS A 47 -0.137 -9.482 -3.401 1.00 0.00 C ATOM 176 NZ LYS A 47 0.925 -8.519 -3.767 1.00 0.00 N ATOM 0 H LYS A 47 1.677 -8.558 0.351 1.00 0.00 H new ATOM 0 HA LYS A 47 3.126 -10.960 0.397 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.507 -8.922 -1.820 1.00 0.00 H new ATOM 0 HB3 LYS A 47 3.058 -10.560 -2.113 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.038 -11.353 -0.715 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.455 -9.702 -0.779 1.00 0.00 H new ATOM 0 HD2 LYS A 47 1.136 -11.211 -3.318 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.416 -11.428 -2.534 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -0.663 -9.795 -4.303 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.867 -8.984 -2.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.680 -8.057 -4.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.013 -7.799 -3.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.829 -9.022 -3.871 1.00 0.00 H new ATOM 186 N ASP A 48 4.942 -8.382 -0.666 1.00 0.00 N ATOM 187 CA ASP A 48 6.293 -7.907 -1.001 1.00 0.00 C ATOM 188 C ASP A 48 6.375 -6.394 -1.304 1.00 0.00 C ATOM 189 O ASP A 48 7.018 -5.935 -2.246 1.00 0.00 O ATOM 190 CB ASP A 48 6.844 -8.750 -2.150 1.00 0.00 C ATOM 191 CG ASP A 48 8.315 -8.482 -2.410 1.00 0.00 C ATOM 192 OD1 ASP A 48 9.106 -8.473 -1.440 1.00 0.00 O ATOM 193 OD2 ASP A 48 8.675 -8.163 -3.566 1.00 0.00 O ATOM 0 H ASP A 48 4.222 -7.685 -0.857 1.00 0.00 H new ATOM 0 HA ASP A 48 6.914 -8.036 -0.115 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.705 -9.807 -1.921 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.274 -8.542 -3.056 1.00 0.00 H new ATOM 197 N CYS A 49 5.700 -5.621 -0.465 1.00 0.00 N ATOM 198 CA CYS A 49 5.640 -4.149 -0.447 1.00 0.00 C ATOM 199 C CYS A 49 5.596 -3.475 -1.855 1.00 0.00 C ATOM 200 O CYS A 49 6.327 -2.530 -2.116 1.00 0.00 O ATOM 201 CB CYS A 49 6.700 -3.589 0.542 1.00 0.00 C ATOM 202 SG CYS A 49 6.597 -1.782 0.647 1.00 0.00 S ATOM 0 H CYS A 49 5.135 -6.028 0.280 1.00 0.00 H new ATOM 0 HA CYS A 49 4.665 -3.858 -0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.547 -4.024 1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.698 -3.882 0.216 1.00 0.00 H new ATOM 206 N VAL A 50 4.694 -3.883 -2.762 1.00 0.00 N ATOM 207 CA VAL A 50 4.468 -3.348 -4.134 1.00 0.00 C ATOM 208 C VAL A 50 5.235 -2.090 -4.603 1.00 0.00 C ATOM 209 O VAL A 50 5.791 -2.062 -5.699 1.00 0.00 O ATOM 210 CB VAL A 50 2.984 -2.979 -4.367 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.896 -4.025 -4.604 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.487 -2.148 -3.200 1.00 0.00 C ATOM 0 H VAL A 50 4.054 -4.648 -2.551 1.00 0.00 H new ATOM 0 HA VAL A 50 4.849 -4.195 -4.705 1.00 0.00 H new ATOM 0 HB VAL A 50 3.087 -2.501 -5.341 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.936 -3.527 -4.742 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.136 -4.604 -5.496 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.839 -4.692 -3.744 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.441 -1.885 -3.360 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.580 -2.723 -2.278 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.082 -1.238 -3.122 1.00 0.00 H new ATOM 222 N CYS A 51 5.122 -1.012 -3.828 1.00 0.00 N ATOM 223 CA CYS A 51 5.540 0.348 -4.114 1.00 0.00 C ATOM 224 C CYS A 51 7.068 0.431 -4.135 1.00 0.00 C ATOM 225 O CYS A 51 7.626 1.300 -4.805 1.00 0.00 O ATOM 226 CB CYS A 51 5.005 1.270 -2.993 1.00 0.00 C ATOM 227 SG CYS A 51 3.332 0.902 -2.319 1.00 0.00 S ATOM 0 H CYS A 51 4.697 -1.081 -2.903 1.00 0.00 H new ATOM 0 HA CYS A 51 5.150 0.655 -5.085 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.715 1.242 -2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.998 2.292 -3.372 1.00 0.00 H new ATOM 231 N LYS A 52 7.696 -0.460 -3.354 1.00 0.00 N ATOM 232 CA LYS A 52 9.088 -0.545 -2.920 1.00 0.00 C ATOM 233 C LYS A 52 9.976 0.675 -3.057 1.00 0.00 C ATOM 234 O LYS A 52 10.553 1.127 -2.068 1.00 0.00 O ATOM 235 CB LYS A 52 9.772 -1.820 -3.444 1.00 0.00 C ATOM 236 CG LYS A 52 9.570 -3.015 -2.504 1.00 0.00 C ATOM 237 CD LYS A 52 10.273 -4.256 -3.065 1.00 0.00 C ATOM 238 CE LYS A 52 10.280 -5.362 -2.004 1.00 0.00 C ATOM 239 NZ LYS A 52 10.553 -6.688 -2.591 1.00 0.00 N ATOM 0 H LYS A 52 7.164 -1.238 -2.964 1.00 0.00 H new ATOM 0 HA LYS A 52 8.973 -0.597 -1.837 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.375 -2.064 -4.429 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.839 -1.633 -3.567 1.00 0.00 H new ATOM 0 HG2 LYS A 52 9.965 -2.780 -1.516 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.505 -3.215 -2.382 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.762 -4.602 -3.963 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.294 -4.009 -3.355 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.034 -5.137 -1.250 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.317 -5.382 -1.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.416 -7.423 -1.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.902 -6.857 -3.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.534 -6.720 -2.935 1.00 0.00 H new ATOM 249 N GLY A 53 10.135 1.167 -4.273 1.00 0.00 N ATOM 250 CA GLY A 53 10.969 2.324 -4.482 1.00 0.00 C ATOM 251 C GLY A 53 10.224 3.631 -4.197 1.00 0.00 C ATOM 252 O GLY A 53 10.767 4.514 -3.541 1.00 0.00 O ATOM 0 H GLY A 53 9.703 0.787 -5.115 1.00 0.00 H new ATOM 0 HA2 GLY A 53 11.846 2.259 -3.838 1.00 0.00 H new ATOM 0 HA3 GLY A 53 11.329 2.330 -5.511 1.00 0.00 H new ATOM 256 N GLY A 54 8.990 3.762 -4.709 1.00 0.00 N ATOM 257 CA GLY A 54 8.201 4.999 -4.669 1.00 0.00 C ATOM 258 C GLY A 54 9.026 6.283 -4.873 1.00 0.00 C ATOM 259 O GLY A 54 8.845 7.256 -4.147 1.00 0.00 O ATOM 0 H GLY A 54 8.505 2.993 -5.172 1.00 0.00 H new ATOM 0 HA2 GLY A 54 7.431 4.950 -5.439 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.689 5.059 -3.709 1.00 0.00 H new ATOM 263 N GLU A 55 9.923 6.274 -5.868 1.00 0.00 N ATOM 264 CA GLU A 55 10.967 7.280 -6.069 1.00 0.00 C ATOM 265 C GLU A 55 10.421 8.603 -6.632 1.00 0.00 C ATOM 266 O GLU A 55 9.894 9.433 -5.895 1.00 0.00 O ATOM 267 CB GLU A 55 12.062 6.668 -6.962 1.00 0.00 C ATOM 268 CG GLU A 55 12.756 5.469 -6.297 1.00 0.00 C ATOM 269 CD GLU A 55 13.785 4.821 -7.213 1.00 0.00 C ATOM 270 OE1 GLU A 55 14.787 5.505 -7.511 1.00 0.00 O ATOM 271 OE2 GLU A 55 13.536 3.661 -7.606 1.00 0.00 O ATOM 0 H GLU A 55 9.940 5.541 -6.577 1.00 0.00 H new ATOM 0 HA GLU A 55 11.394 7.548 -5.103 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.621 6.351 -7.907 1.00 0.00 H new ATOM 0 HB3 GLU A 55 12.805 7.431 -7.196 1.00 0.00 H new ATOM 0 HG2 GLU A 55 13.244 5.797 -5.379 1.00 0.00 H new ATOM 0 HG3 GLU A 55 12.007 4.729 -6.013 1.00 0.00 H new ATOM 276 N ALA A 56 10.507 8.813 -7.952 1.00 0.00 N ATOM 277 CA ALA A 56 9.873 9.945 -8.626 1.00 0.00 C ATOM 278 C ALA A 56 8.359 9.702 -8.756 1.00 0.00 C ATOM 279 O ALA A 56 7.810 9.667 -9.856 1.00 0.00 O ATOM 280 CB ALA A 56 10.554 10.160 -9.983 1.00 0.00 C ATOM 0 H ALA A 56 11.021 8.198 -8.582 1.00 0.00 H new ATOM 0 HA ALA A 56 9.995 10.856 -8.041 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.088 11.003 -10.494 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.613 10.369 -9.830 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.446 9.262 -10.591 1.00 0.00 H new ATOM 286 N ALA A 57 7.704 9.484 -7.614 1.00 0.00 N ATOM 287 CA ALA A 57 6.324 9.029 -7.510 1.00 0.00 C ATOM 288 C ALA A 57 5.761 9.363 -6.117 1.00 0.00 C ATOM 289 O ALA A 57 5.745 10.530 -5.733 1.00 0.00 O ATOM 290 CB ALA A 57 6.286 7.530 -7.854 1.00 0.00 C ATOM 0 H ALA A 57 8.141 9.626 -6.703 1.00 0.00 H new ATOM 0 HA ALA A 57 5.677 9.546 -8.219 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.261 7.166 -7.783 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.655 7.380 -8.869 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.916 6.980 -7.154 1.00 0.00 H new ATOM 296 N GLU A 58 5.319 8.355 -5.357 1.00 0.00 N ATOM 297 CA GLU A 58 4.771 8.505 -4.017 1.00 0.00 C ATOM 298 C GLU A 58 5.178 7.322 -3.136 1.00 0.00 C ATOM 299 O GLU A 58 5.346 6.193 -3.593 1.00 0.00 O ATOM 300 CB GLU A 58 3.240 8.616 -4.081 1.00 0.00 C ATOM 301 CG GLU A 58 2.756 9.885 -4.802 1.00 0.00 C ATOM 302 CD GLU A 58 1.284 10.160 -4.549 1.00 0.00 C ATOM 303 OE1 GLU A 58 0.489 9.195 -4.530 1.00 0.00 O ATOM 304 OE2 GLU A 58 0.935 11.324 -4.245 1.00 0.00 O ATOM 0 H GLU A 58 5.336 7.385 -5.673 1.00 0.00 H new ATOM 0 HA GLU A 58 5.173 9.418 -3.578 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.839 7.740 -4.592 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.838 8.606 -3.068 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.346 10.738 -4.468 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.926 9.780 -5.874 1.00 0.00 H new ATOM 309 N ALA A 59 5.304 7.644 -1.853 1.00 0.00 N ATOM 310 CA ALA A 59 5.662 6.774 -0.741 1.00 0.00 C ATOM 311 C ALA A 59 5.093 7.389 0.544 1.00 0.00 C ATOM 312 O ALA A 59 4.393 6.731 1.314 1.00 0.00 O ATOM 313 CB ALA A 59 7.186 6.635 -0.672 1.00 0.00 C ATOM 0 H ALA A 59 5.145 8.601 -1.539 1.00 0.00 H new ATOM 0 HA ALA A 59 5.246 5.775 -0.872 1.00 0.00 H new ATOM 0 HB1 ALA A 59 7.455 5.984 0.160 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.555 6.205 -1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.635 7.617 -0.524 1.00 0.00 H new ATOM 319 N GLU A 60 5.374 8.684 0.719 1.00 0.00 N ATOM 320 CA GLU A 60 5.024 9.518 1.860 1.00 0.00 C ATOM 321 C GLU A 60 3.580 10.020 1.830 1.00 0.00 C ATOM 322 O GLU A 60 2.913 10.105 2.856 1.00 0.00 O ATOM 323 CB GLU A 60 6.001 10.699 1.903 1.00 0.00 C ATOM 324 CG GLU A 60 7.464 10.247 2.045 1.00 0.00 C ATOM 325 CD GLU A 60 8.420 11.433 2.079 1.00 0.00 C ATOM 326 OE1 GLU A 60 8.492 12.120 1.038 1.00 0.00 O ATOM 327 OE2 GLU A 60 9.049 11.627 3.139 1.00 0.00 O ATOM 0 H GLU A 60 5.889 9.209 0.013 1.00 0.00 H new ATOM 0 HA GLU A 60 5.102 8.908 2.760 1.00 0.00 H new ATOM 0 HB2 GLU A 60 5.893 11.289 0.993 1.00 0.00 H new ATOM 0 HB3 GLU A 60 5.742 11.350 2.738 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.577 9.662 2.958 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.725 9.593 1.213 1.00 0.00 H new ATOM 332 N ALA A 61 3.121 10.342 0.624 1.00 0.00 N ATOM 333 CA ALA A 61 1.908 11.076 0.282 1.00 0.00 C ATOM 334 C ALA A 61 0.557 10.442 0.622 1.00 0.00 C ATOM 335 O ALA A 61 -0.379 10.561 -0.168 1.00 0.00 O ATOM 336 CB ALA A 61 1.974 11.401 -1.212 1.00 0.00 C ATOM 0 H ALA A 61 3.636 10.071 -0.214 1.00 0.00 H new ATOM 0 HA ALA A 61 1.918 11.953 0.929 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.080 11.952 -1.504 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.856 12.008 -1.414 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.033 10.475 -1.784 1.00 0.00 H new ATOM 342 N GLU A 62 0.441 9.753 1.756 1.00 0.00 N ATOM 343 CA GLU A 62 -0.801 9.379 2.420 1.00 0.00 C ATOM 344 C GLU A 62 -1.602 8.272 1.726 1.00 0.00 C ATOM 345 O GLU A 62 -2.493 7.670 2.319 1.00 0.00 O ATOM 346 CB GLU A 62 -1.626 10.656 2.661 1.00 0.00 C ATOM 347 CG GLU A 62 -0.798 11.900 2.977 1.00 0.00 C ATOM 348 CD GLU A 62 -1.628 13.024 3.582 1.00 0.00 C ATOM 349 OE1 GLU A 62 -1.754 13.032 4.824 1.00 0.00 O ATOM 350 OE2 GLU A 62 -2.126 13.844 2.783 1.00 0.00 O ATOM 0 H GLU A 62 1.262 9.423 2.264 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.540 8.918 3.373 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.231 10.854 1.776 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -2.316 10.476 3.485 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.002 11.633 3.668 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.323 12.257 2.063 1.00 0.00 H new ATOM 355 N LYS A 63 -1.272 8.015 0.461 1.00 0.00 N ATOM 356 CA LYS A 63 -1.948 7.115 -0.447 1.00 0.00 C ATOM 357 C LYS A 63 -1.086 7.015 -1.706 1.00 0.00 C ATOM 358 O LYS A 63 -0.380 7.973 -2.028 1.00 0.00 O ATOM 359 CB LYS A 63 -3.352 7.674 -0.746 1.00 0.00 C ATOM 360 CG LYS A 63 -3.315 9.154 -1.174 1.00 0.00 C ATOM 361 CD LYS A 63 -3.228 9.301 -2.706 1.00 0.00 C ATOM 362 CE LYS A 63 -2.454 10.554 -3.133 1.00 0.00 C ATOM 363 NZ LYS A 63 -1.020 10.431 -2.809 1.00 0.00 N ATOM 0 H LYS A 63 -0.469 8.466 0.022 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.078 6.118 -0.025 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.816 7.082 -1.535 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.978 7.570 0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -4.209 9.661 -0.810 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.459 9.645 -0.712 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -2.744 8.419 -3.125 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.235 9.341 -3.122 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.575 10.712 -4.205 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.869 11.429 -2.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -0.486 11.169 -3.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -0.885 10.542 -1.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -0.677 9.495 -3.104 1.00 0.00 H new ATOM 373 N CYS A 64 -1.106 5.866 -2.382 1.00 0.00 N ATOM 374 CA CYS A 64 -0.365 5.621 -3.625 1.00 0.00 C ATOM 375 C CYS A 64 -1.318 5.318 -4.794 1.00 0.00 C ATOM 376 O CYS A 64 -2.482 5.718 -4.777 1.00 0.00 O ATOM 377 CB CYS A 64 0.656 4.506 -3.364 1.00 0.00 C ATOM 378 SG CYS A 64 -0.184 2.952 -3.053 1.00 0.00 S ATOM 0 H CYS A 64 -1.650 5.059 -2.075 1.00 0.00 H new ATOM 0 HA CYS A 64 0.178 6.516 -3.929 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.319 4.403 -4.223 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.280 4.768 -2.509 1.00 0.00 H new ATOM 382 N SER A 65 -0.870 4.589 -5.823 1.00 0.00 N ATOM 383 CA SER A 65 -1.718 4.256 -6.966 1.00 0.00 C ATOM 384 C SER A 65 -1.387 2.895 -7.579 1.00 0.00 C ATOM 385 O SER A 65 -1.304 2.743 -8.794 1.00 0.00 O ATOM 386 CB SER A 65 -1.738 5.408 -7.980 1.00 0.00 C ATOM 387 OG SER A 65 -2.401 6.530 -7.421 1.00 0.00 O ATOM 0 H SER A 65 0.079 4.219 -5.884 1.00 0.00 H new ATOM 0 HA SER A 65 -2.739 4.141 -6.602 1.00 0.00 H new ATOM 0 HB2 SER A 65 -0.719 5.678 -8.258 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.244 5.093 -8.892 1.00 0.00 H new ATOM 0 HG SER A 65 -2.642 6.338 -6.491 1.00 0.00 H new ATOM 392 N CYS A 66 -1.241 1.901 -6.696 1.00 0.00 N ATOM 393 CA CYS A 66 -1.219 0.477 -7.036 1.00 0.00 C ATOM 394 C CYS A 66 -2.213 -0.264 -6.144 1.00 0.00 C ATOM 395 O CYS A 66 -3.158 -0.897 -6.596 1.00 0.00 O ATOM 396 CB CYS A 66 0.192 -0.152 -7.015 1.00 0.00 C ATOM 397 SG CYS A 66 1.450 0.624 -5.950 1.00 0.00 S ATOM 0 H CYS A 66 -1.132 2.072 -5.696 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.529 0.376 -8.076 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.090 -1.193 -6.710 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.573 -0.155 -8.036 1.00 0.00 H new ATOM 401 N CYS A 67 -1.991 -0.134 -4.843 1.00 0.00 N ATOM 402 CA CYS A 67 -2.719 -0.826 -3.787 1.00 0.00 C ATOM 403 C CYS A 67 -4.194 -0.431 -3.626 1.00 0.00 C ATOM 404 O CYS A 67 -5.010 -1.215 -3.132 1.00 0.00 O ATOM 405 CB CYS A 67 -1.978 -0.528 -2.493 1.00 0.00 C ATOM 406 SG CYS A 67 -0.262 -1.030 -2.579 1.00 0.00 S ATOM 0 H CYS A 67 -1.266 0.484 -4.478 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.749 -1.883 -4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.034 0.539 -2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.467 -1.044 -1.667 1.00 0.00 H new ATOM 410 N GLN A 68 -4.525 0.823 -3.929 1.00 0.00 N ATOM 411 CA GLN A 68 -5.843 1.379 -3.658 1.00 0.00 C ATOM 412 C GLN A 68 -6.957 0.566 -4.333 1.00 0.00 C ATOM 413 O GLN A 68 -8.002 0.311 -3.736 1.00 0.00 O ATOM 414 CB GLN A 68 -5.877 2.861 -4.059 1.00 0.00 C ATOM 415 CG GLN A 68 -5.394 3.092 -5.497 1.00 0.00 C ATOM 416 CD GLN A 68 -5.796 4.469 -6.020 1.00 0.00 C ATOM 417 OE1 GLN A 68 -6.799 4.602 -6.707 1.00 0.00 O ATOM 418 NE2 GLN A 68 -5.037 5.513 -5.722 1.00 0.00 N ATOM 0 H GLN A 68 -3.883 1.481 -4.370 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.033 1.314 -2.587 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -6.894 3.239 -3.956 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -5.253 3.434 -3.373 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -4.309 2.992 -5.536 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -5.809 2.322 -6.147 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.203 5.390 -5.148 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -5.287 6.440 -6.066 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 4.343 -1.100 1.473 1.00 0.00 CD HETATM 427 CD CD A 70 2.747 2.040 -0.176 1.00 0.00 CD HETATM 428 CD CD A 71 0.456 -0.990 -0.191 1.00 0.00 CD HETATM 429 CD CD A 72 1.107 0.860 -3.482 1.00 0.00 CD