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+ 129:sc= 1.12 (180deg=-0.732) USER MOD Single : A 33 SER OG : rot -53:sc= 0.132 USER MOD Single : A 36 SER OG : rot 148:sc= 1.22 USER MOD Single : A 44 LYS NZ :NH3+ 179:sc= 2.31 (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= 0.79 (180deg=-0.668!) USER MOD Single : A 63 LYS NZ :NH3+ 151:sc= 3.39 (180deg=1) USER MOD Single : A 65 SER OG : rot 11:sc= 0.863 USER MOD Single : A 68 GLN : amide:sc= 1.31 K(o=1.3,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 1.944 -4.335 6.347 1.00 0.00 N ATOM 2 CA LYS A 32 3.244 -4.535 6.976 1.00 0.00 C ATOM 3 C LYS A 32 3.806 -3.249 7.574 1.00 0.00 C ATOM 4 O LYS A 32 4.969 -3.245 7.967 1.00 0.00 O ATOM 5 CB LYS A 32 4.218 -5.144 5.948 1.00 0.00 C ATOM 6 CG LYS A 32 3.819 -6.528 5.412 1.00 0.00 C ATOM 7 CD LYS A 32 4.445 -7.653 6.249 1.00 0.00 C ATOM 8 CE LYS A 32 4.177 -9.063 5.691 1.00 0.00 C ATOM 9 NZ LYS A 32 4.816 -9.303 4.374 1.00 0.00 N ATOM 0 HA LYS A 32 3.116 -5.226 7.810 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.309 -4.458 5.106 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.204 -5.219 6.406 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.733 -6.625 5.423 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.138 -6.624 4.374 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.522 -7.494 6.308 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.058 -7.595 7.266 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.540 -9.804 6.404 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.101 -9.211 5.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.360 -10.189 4.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.082 -9.375 3.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.454 -8.513 4.149 1.00 0.00 H new ATOM 19 N SER A 33 3.015 -2.160 7.641 1.00 0.00 N ATOM 20 CA SER A 33 3.415 -0.858 8.208 1.00 0.00 C ATOM 21 C SER A 33 4.575 -0.248 7.455 1.00 0.00 C ATOM 22 O SER A 33 5.267 0.652 7.920 1.00 0.00 O ATOM 23 CB SER A 33 3.980 -1.113 9.584 1.00 0.00 C ATOM 24 OG SER A 33 3.929 0.044 10.392 1.00 0.00 O ATOM 0 H SER A 33 2.056 -2.162 7.293 1.00 0.00 H new ATOM 0 HA SER A 33 2.541 -0.208 8.179 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.421 -1.917 10.064 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.013 -1.451 9.497 1.00 0.00 H new ATOM 0 HG SER A 33 4.363 0.788 9.925 1.00 0.00 H new ATOM 29 N CYS A 34 4.800 -0.853 6.306 1.00 0.00 N ATOM 30 CA CYS A 34 5.991 -0.789 5.518 1.00 0.00 C ATOM 31 C CYS A 34 6.165 0.533 4.760 1.00 0.00 C ATOM 32 O CYS A 34 7.104 0.683 3.981 1.00 0.00 O ATOM 33 CB CYS A 34 5.903 -1.939 4.483 1.00 0.00 C ATOM 34 SG CYS A 34 4.236 -2.073 3.758 1.00 0.00 S ATOM 0 H CYS A 34 4.091 -1.446 5.875 1.00 0.00 H new ATOM 0 HA CYS A 34 6.845 -0.872 6.190 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.632 -1.770 3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.167 -2.881 4.963 1.00 0.00 H new ATOM 38 N CYS A 35 5.212 1.439 4.954 1.00 0.00 N ATOM 39 CA CYS A 35 4.956 2.586 4.093 1.00 0.00 C ATOM 40 C CYS A 35 4.539 3.856 4.830 1.00 0.00 C ATOM 41 O CYS A 35 4.542 3.926 6.054 1.00 0.00 O ATOM 42 CB CYS A 35 3.776 2.125 3.225 1.00 0.00 C ATOM 43 SG CYS A 35 4.313 1.400 1.676 1.00 0.00 S ATOM 0 H CYS A 35 4.572 1.391 5.747 1.00 0.00 H new ATOM 0 HA CYS A 35 5.867 2.855 3.558 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.184 1.396 3.778 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.125 2.975 3.019 1.00 0.00 H new ATOM 47 N SER A 36 4.095 4.819 4.019 1.00 0.00 N ATOM 48 CA SER A 36 3.421 6.042 4.433 1.00 0.00 C ATOM 49 C SER A 36 2.037 6.050 3.756 1.00 0.00 C ATOM 50 O SER A 36 1.012 6.236 4.405 1.00 0.00 O ATOM 51 CB SER A 36 4.304 7.229 4.034 1.00 0.00 C ATOM 52 OG SER A 36 5.358 7.439 4.952 1.00 0.00 O ATOM 0 H SER A 36 4.203 4.760 3.007 1.00 0.00 H new ATOM 0 HA SER A 36 3.267 6.107 5.510 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.718 7.055 3.041 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.693 8.130 3.971 1.00 0.00 H new ATOM 0 HG SER A 36 6.137 7.798 4.479 1.00 0.00 H new ATOM 57 N CYS A 37 2.003 5.734 2.452 1.00 0.00 N ATOM 58 CA CYS A 37 0.816 5.447 1.646 1.00 0.00 C ATOM 59 C CYS A 37 -0.047 4.265 2.141 1.00 0.00 C ATOM 60 O CYS A 37 -1.160 4.106 1.639 1.00 0.00 O ATOM 61 CB CYS A 37 1.187 5.233 0.151 1.00 0.00 C ATOM 62 SG CYS A 37 2.779 4.511 -0.282 1.00 0.00 S ATOM 0 H CYS A 37 2.860 5.669 1.902 1.00 0.00 H new ATOM 0 HA CYS A 37 0.197 6.337 1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.414 4.603 -0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.126 6.204 -0.341 1.00 0.00 H new ATOM 66 N CYS A 38 0.449 3.415 3.052 1.00 0.00 N ATOM 67 CA CYS A 38 -0.169 2.127 3.379 1.00 0.00 C ATOM 68 C CYS A 38 0.081 1.663 4.831 1.00 0.00 C ATOM 69 O CYS A 38 1.185 1.864 5.334 1.00 0.00 O ATOM 70 CB CYS A 38 0.477 1.064 2.492 1.00 0.00 C ATOM 71 SG CYS A 38 0.447 1.327 0.717 1.00 0.00 S ATOM 0 H CYS A 38 1.297 3.606 3.585 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.242 2.252 3.234 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.518 0.960 2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.013 0.112 2.698 1.00 0.00 H new ATOM 75 N PRO A 39 -0.872 0.955 5.467 1.00 0.00 N ATOM 76 CA PRO A 39 -0.734 0.431 6.823 1.00 0.00 C ATOM 77 C PRO A 39 -0.275 -1.032 6.945 1.00 0.00 C ATOM 78 O PRO A 39 -0.220 -1.807 5.991 1.00 0.00 O ATOM 79 CB PRO A 39 -2.160 0.475 7.374 1.00 0.00 C ATOM 80 CG PRO A 39 -3.007 0.157 6.157 1.00 0.00 C ATOM 81 CD PRO A 39 -2.262 0.863 5.044 1.00 0.00 C ATOM 0 HA PRO A 39 0.027 1.020 7.334 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.308 -0.255 8.170 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.402 1.453 7.789 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.077 -0.916 5.981 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.026 0.530 6.263 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.347 0.309 4.109 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.679 1.854 4.866 1.00 0.00 H new ATOM 86 N ALA A 40 -0.078 -1.407 8.214 1.00 0.00 N ATOM 87 CA ALA A 40 0.099 -2.735 8.809 1.00 0.00 C ATOM 88 C ALA A 40 -0.834 -3.861 8.324 1.00 0.00 C ATOM 89 O ALA A 40 -0.573 -5.018 8.652 1.00 0.00 O ATOM 90 CB ALA A 40 -0.035 -2.515 10.314 1.00 0.00 C ATOM 0 H ALA A 40 -0.033 -0.692 8.940 1.00 0.00 H new ATOM 0 HA ALA A 40 1.070 -3.116 8.493 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.086 -3.466 10.833 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.733 -1.818 10.650 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.020 -2.103 10.535 1.00 0.00 H new ATOM 96 N GLU A 41 -1.897 -3.563 7.569 1.00 0.00 N ATOM 97 CA GLU A 41 -2.824 -4.558 7.038 1.00 0.00 C ATOM 98 C GLU A 41 -2.810 -4.632 5.503 1.00 0.00 C ATOM 99 O GLU A 41 -3.487 -5.494 4.941 1.00 0.00 O ATOM 100 CB GLU A 41 -4.221 -4.336 7.644 1.00 0.00 C ATOM 101 CG GLU A 41 -4.854 -2.958 7.377 1.00 0.00 C ATOM 102 CD GLU A 41 -5.421 -2.806 5.970 1.00 0.00 C ATOM 103 OE1 GLU A 41 -4.647 -2.373 5.091 1.00 0.00 O ATOM 104 OE2 GLU A 41 -6.621 -3.111 5.812 1.00 0.00 O ATOM 0 H GLU A 41 -2.138 -2.607 7.308 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.488 -5.548 7.345 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.891 -5.104 7.257 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.157 -4.483 8.722 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.651 -2.788 8.101 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.103 -2.185 7.542 1.00 0.00 H new ATOM 109 N CYS A 42 -2.018 -3.785 4.821 1.00 0.00 N ATOM 110 CA CYS A 42 -2.019 -3.646 3.367 1.00 0.00 C ATOM 111 C CYS A 42 -1.724 -4.921 2.559 1.00 0.00 C ATOM 112 O CYS A 42 -0.644 -5.072 1.992 1.00 0.00 O ATOM 113 CB CYS A 42 -1.083 -2.499 2.969 1.00 0.00 C ATOM 114 SG CYS A 42 -1.301 -2.267 1.183 1.00 0.00 S ATOM 0 H CYS A 42 -1.348 -3.169 5.282 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.050 -3.420 3.097 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.330 -1.588 3.513 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.047 -2.741 3.207 1.00 0.00 H new ATOM 118 N GLU A 43 -2.728 -5.777 2.403 1.00 0.00 N ATOM 119 CA GLU A 43 -2.848 -6.932 1.513 1.00 0.00 C ATOM 120 C GLU A 43 -1.814 -7.004 0.377 1.00 0.00 C ATOM 121 O GLU A 43 -1.181 -8.031 0.140 1.00 0.00 O ATOM 122 CB GLU A 43 -4.240 -6.906 0.844 1.00 0.00 C ATOM 123 CG GLU A 43 -5.445 -6.261 1.556 1.00 0.00 C ATOM 124 CD GLU A 43 -6.405 -5.663 0.531 1.00 0.00 C ATOM 125 OE1 GLU A 43 -7.087 -6.451 -0.154 1.00 0.00 O ATOM 126 OE2 GLU A 43 -6.357 -4.422 0.352 1.00 0.00 O ATOM 0 H GLU A 43 -3.575 -5.667 2.960 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.681 -7.797 2.155 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.125 -6.400 -0.114 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.511 -7.939 0.628 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.963 -7.007 2.158 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.100 -5.484 2.239 1.00 0.00 H new ATOM 131 N LYS A 44 -1.711 -5.920 -0.391 1.00 0.00 N ATOM 132 CA LYS A 44 -0.945 -5.844 -1.613 1.00 0.00 C ATOM 133 C LYS A 44 0.545 -5.811 -1.295 1.00 0.00 C ATOM 134 O LYS A 44 1.364 -6.426 -1.973 1.00 0.00 O ATOM 135 CB LYS A 44 -1.409 -4.585 -2.324 1.00 0.00 C ATOM 136 CG LYS A 44 -2.871 -4.779 -2.729 1.00 0.00 C ATOM 137 CD LYS A 44 -3.888 -3.990 -1.903 1.00 0.00 C ATOM 138 CE LYS A 44 -5.288 -4.182 -2.498 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.222 -3.199 -1.926 1.00 0.00 N ATOM 0 H LYS A 44 -2.180 -5.044 -0.162 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.099 -6.713 -2.252 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.307 -3.719 -1.670 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.793 -4.395 -3.203 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.981 -4.497 -3.776 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.113 -5.839 -2.657 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.872 -4.328 -0.867 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.626 -2.932 -1.897 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.249 -4.070 -3.582 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.642 -5.193 -2.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.163 -3.328 -2.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.283 -3.336 -0.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.880 -2.238 -2.127 1.00 0.00 H new ATOM 149 N CYS A 45 0.874 -5.091 -0.228 1.00 0.00 N ATOM 150 CA CYS A 45 2.202 -4.962 0.326 1.00 0.00 C ATOM 151 C CYS A 45 2.541 -6.128 1.254 1.00 0.00 C ATOM 152 O CYS A 45 3.696 -6.543 1.323 1.00 0.00 O ATOM 153 CB CYS A 45 2.232 -3.651 1.090 1.00 0.00 C ATOM 154 SG CYS A 45 2.635 -2.234 0.041 1.00 0.00 S ATOM 0 H CYS A 45 0.180 -4.557 0.295 1.00 0.00 H new ATOM 0 HA CYS A 45 2.945 -4.975 -0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.261 -3.486 1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.965 -3.722 1.894 1.00 0.00 H new ATOM 158 N ALA A 46 1.543 -6.692 1.933 1.00 0.00 N ATOM 159 CA ALA A 46 1.677 -7.938 2.670 1.00 0.00 C ATOM 160 C ALA A 46 2.399 -8.992 1.829 1.00 0.00 C ATOM 161 O ALA A 46 3.191 -9.756 2.381 1.00 0.00 O ATOM 162 CB ALA A 46 0.315 -8.418 3.177 1.00 0.00 C ATOM 0 H ALA A 46 0.608 -6.287 1.984 1.00 0.00 H new ATOM 0 HA ALA A 46 2.296 -7.761 3.550 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.439 -9.352 3.725 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.114 -7.664 3.837 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.352 -8.581 2.330 1.00 0.00 H new ATOM 168 N LYS A 47 2.183 -8.966 0.509 1.00 0.00 N ATOM 169 CA LYS A 47 2.960 -9.728 -0.451 1.00 0.00 C ATOM 170 C LYS A 47 4.444 -9.336 -0.390 1.00 0.00 C ATOM 171 O LYS A 47 5.237 -10.108 0.147 1.00 0.00 O ATOM 172 CB LYS A 47 2.390 -9.552 -1.859 1.00 0.00 C ATOM 173 CG LYS A 47 0.909 -9.938 -1.899 1.00 0.00 C ATOM 174 CD LYS A 47 0.283 -9.705 -3.281 1.00 0.00 C ATOM 175 CE LYS A 47 0.886 -10.616 -4.359 1.00 0.00 C ATOM 176 NZ LYS A 47 0.195 -10.447 -5.654 1.00 0.00 N ATOM 0 H LYS A 47 1.449 -8.403 0.080 1.00 0.00 H new ATOM 0 HA LYS A 47 2.892 -10.785 -0.192 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.509 -8.516 -2.177 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.950 -10.168 -2.562 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.802 -10.988 -1.627 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.365 -9.358 -1.154 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.792 -9.877 -3.223 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.424 -8.663 -3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.946 -10.390 -4.478 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.816 -11.656 -4.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.625 -11.076 -6.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.811 -10.686 -5.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.284 -9.460 -5.969 1.00 0.00 H new ATOM 186 N ASP A 48 4.824 -8.159 -0.923 1.00 0.00 N ATOM 187 CA ASP A 48 6.235 -7.757 -0.933 1.00 0.00 C ATOM 188 C ASP A 48 6.407 -6.252 -1.132 1.00 0.00 C ATOM 189 O ASP A 48 7.205 -5.769 -1.933 1.00 0.00 O ATOM 190 CB ASP A 48 6.988 -8.589 -1.966 1.00 0.00 C ATOM 191 CG ASP A 48 8.481 -8.317 -1.944 1.00 0.00 C ATOM 192 OD1 ASP A 48 9.063 -8.246 -0.837 1.00 0.00 O ATOM 193 OD2 ASP A 48 9.059 -8.044 -3.018 1.00 0.00 O ATOM 0 H ASP A 48 4.185 -7.485 -1.343 1.00 0.00 H new ATOM 0 HA ASP A 48 6.670 -7.959 0.046 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.811 -9.648 -1.776 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.596 -8.373 -2.960 1.00 0.00 H new ATOM 197 N CYS A 49 5.610 -5.518 -0.369 1.00 0.00 N ATOM 198 CA CYS A 49 5.595 -4.051 -0.356 1.00 0.00 C ATOM 199 C CYS A 49 5.563 -3.440 -1.788 1.00 0.00 C ATOM 200 O CYS A 49 6.466 -2.708 -2.176 1.00 0.00 O ATOM 201 CB CYS A 49 6.721 -3.499 0.555 1.00 0.00 C ATOM 202 SG CYS A 49 6.607 -1.693 0.583 1.00 0.00 S ATOM 0 H CYS A 49 4.937 -5.931 0.277 1.00 0.00 H new ATOM 0 HA CYS A 49 4.657 -3.722 0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.622 -3.900 1.564 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.697 -3.811 0.182 1.00 0.00 H new ATOM 206 N VAL A 50 4.511 -3.691 -2.585 1.00 0.00 N ATOM 207 CA VAL A 50 4.420 -3.333 -4.021 1.00 0.00 C ATOM 208 C VAL A 50 5.138 -2.043 -4.476 1.00 0.00 C ATOM 209 O VAL A 50 5.594 -1.948 -5.613 1.00 0.00 O ATOM 210 CB VAL A 50 2.954 -3.185 -4.504 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.884 -4.210 -4.128 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.350 -1.938 -3.896 1.00 0.00 C ATOM 0 H VAL A 50 3.673 -4.162 -2.243 1.00 0.00 H new ATOM 0 HA VAL A 50 4.937 -4.182 -4.468 1.00 0.00 H new ATOM 0 HB VAL A 50 3.126 -3.250 -5.578 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.930 -3.918 -4.568 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.172 -5.192 -4.504 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.786 -4.252 -3.043 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.319 -1.831 -4.234 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.369 -2.017 -2.809 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.926 -1.066 -4.207 1.00 0.00 H new ATOM 222 N CYS A 51 5.128 -1.013 -3.624 1.00 0.00 N ATOM 223 CA CYS A 51 5.521 0.351 -3.913 1.00 0.00 C ATOM 224 C CYS A 51 7.037 0.498 -3.940 1.00 0.00 C ATOM 225 O CYS A 51 7.504 1.493 -4.483 1.00 0.00 O ATOM 226 CB CYS A 51 4.963 1.291 -2.830 1.00 0.00 C ATOM 227 SG CYS A 51 3.292 0.896 -2.201 1.00 0.00 S ATOM 0 H CYS A 51 4.825 -1.127 -2.657 1.00 0.00 H new ATOM 0 HA CYS A 51 5.121 0.610 -4.893 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.655 1.292 -1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.947 2.304 -3.231 1.00 0.00 H new ATOM 231 N LYS A 52 7.768 -0.444 -3.321 1.00 0.00 N ATOM 232 CA LYS A 52 9.200 -0.438 -2.990 1.00 0.00 C ATOM 233 C LYS A 52 10.104 0.682 -3.480 1.00 0.00 C ATOM 234 O LYS A 52 10.941 1.160 -2.715 1.00 0.00 O ATOM 235 CB LYS A 52 9.845 -1.802 -3.294 1.00 0.00 C ATOM 236 CG LYS A 52 9.745 -2.792 -2.127 1.00 0.00 C ATOM 237 CD LYS A 52 10.423 -4.114 -2.511 1.00 0.00 C ATOM 238 CE LYS A 52 10.363 -5.102 -1.341 1.00 0.00 C ATOM 239 NZ LYS A 52 10.686 -6.476 -1.772 1.00 0.00 N ATOM 0 H LYS A 52 7.328 -1.310 -3.011 1.00 0.00 H new ATOM 0 HA LYS A 52 9.144 -0.218 -1.924 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.366 -2.236 -4.172 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.895 -1.652 -3.546 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.220 -2.373 -1.240 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.699 -2.968 -1.875 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.931 -4.543 -3.384 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.461 -3.931 -2.788 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.062 -4.790 -0.565 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.367 -5.084 -0.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.457 -7.143 -1.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.129 -6.714 -2.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.700 -6.541 -1.995 1.00 0.00 H new ATOM 249 N GLY A 53 9.997 1.069 -4.741 1.00 0.00 N ATOM 250 CA GLY A 53 10.823 2.150 -5.225 1.00 0.00 C ATOM 251 C GLY A 53 10.437 3.521 -4.649 1.00 0.00 C ATOM 252 O GLY A 53 11.271 4.423 -4.598 1.00 0.00 O ATOM 0 H GLY A 53 9.363 0.661 -5.428 1.00 0.00 H new ATOM 0 HA2 GLY A 53 11.864 1.941 -4.977 1.00 0.00 H new ATOM 0 HA3 GLY A 53 10.756 2.189 -6.312 1.00 0.00 H new ATOM 256 N GLY A 54 9.179 3.710 -4.232 1.00 0.00 N ATOM 257 CA GLY A 54 8.724 4.861 -3.445 1.00 0.00 C ATOM 258 C GLY A 54 8.587 6.209 -4.177 1.00 0.00 C ATOM 259 O GLY A 54 7.699 6.992 -3.846 1.00 0.00 O ATOM 0 H GLY A 54 8.430 3.049 -4.439 1.00 0.00 H new ATOM 0 HA2 GLY A 54 7.755 4.612 -3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 54 9.417 4.997 -2.615 1.00 0.00 H new ATOM 263 N GLU A 55 9.458 6.458 -5.159 1.00 0.00 N ATOM 264 CA GLU A 55 9.692 7.709 -5.885 1.00 0.00 C ATOM 265 C GLU A 55 8.438 8.221 -6.619 1.00 0.00 C ATOM 266 O GLU A 55 7.569 8.831 -6.000 1.00 0.00 O ATOM 267 CB GLU A 55 10.893 7.435 -6.801 1.00 0.00 C ATOM 268 CG GLU A 55 11.323 8.633 -7.672 1.00 0.00 C ATOM 269 CD GLU A 55 11.352 8.295 -9.158 1.00 0.00 C ATOM 270 OE1 GLU A 55 10.384 7.633 -9.592 1.00 0.00 O ATOM 271 OE2 GLU A 55 12.329 8.702 -9.820 1.00 0.00 O ATOM 0 H GLU A 55 10.075 5.719 -5.497 1.00 0.00 H new ATOM 0 HA GLU A 55 9.917 8.532 -5.206 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.739 7.127 -6.187 1.00 0.00 H new ATOM 0 HB3 GLU A 55 10.651 6.596 -7.454 1.00 0.00 H new ATOM 0 HG2 GLU A 55 10.637 9.464 -7.505 1.00 0.00 H new ATOM 0 HG3 GLU A 55 12.312 8.968 -7.360 1.00 0.00 H new ATOM 276 N ALA A 56 8.284 7.943 -7.920 1.00 0.00 N ATOM 277 CA ALA A 56 7.035 8.191 -8.644 1.00 0.00 C ATOM 278 C ALA A 56 5.838 7.475 -7.993 1.00 0.00 C ATOM 279 O ALA A 56 4.691 7.872 -8.178 1.00 0.00 O ATOM 280 CB ALA A 56 7.208 7.761 -10.103 1.00 0.00 C ATOM 0 H ALA A 56 9.022 7.540 -8.498 1.00 0.00 H new ATOM 0 HA ALA A 56 6.816 9.258 -8.602 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.282 7.943 -10.648 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.015 8.335 -10.558 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.450 6.699 -10.143 1.00 0.00 H new ATOM 286 N ALA A 57 6.111 6.431 -7.201 1.00 0.00 N ATOM 287 CA ALA A 57 5.128 5.763 -6.353 1.00 0.00 C ATOM 288 C ALA A 57 4.516 6.681 -5.271 1.00 0.00 C ATOM 289 O ALA A 57 3.419 6.399 -4.790 1.00 0.00 O ATOM 290 CB ALA A 57 5.790 4.520 -5.751 1.00 0.00 C ATOM 0 H ALA A 57 7.043 6.022 -7.134 1.00 0.00 H new ATOM 0 HA ALA A 57 4.276 5.475 -6.968 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.076 4.001 -5.112 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.110 3.854 -6.552 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.656 4.819 -5.160 1.00 0.00 H new ATOM 296 N GLU A 58 5.202 7.771 -4.893 1.00 0.00 N ATOM 297 CA GLU A 58 4.701 8.827 -4.001 1.00 0.00 C ATOM 298 C GLU A 58 4.416 8.321 -2.593 1.00 0.00 C ATOM 299 O GLU A 58 3.471 8.717 -1.907 1.00 0.00 O ATOM 300 CB GLU A 58 3.517 9.502 -4.677 1.00 0.00 C ATOM 301 CG GLU A 58 3.459 11.014 -4.414 1.00 0.00 C ATOM 302 CD GLU A 58 2.164 11.657 -4.902 1.00 0.00 C ATOM 303 OE1 GLU A 58 1.105 11.333 -4.316 1.00 0.00 O ATOM 304 OE2 GLU A 58 2.248 12.479 -5.837 1.00 0.00 O ATOM 0 H GLU A 58 6.155 7.947 -5.212 1.00 0.00 H new ATOM 0 HA GLU A 58 5.475 9.579 -3.844 1.00 0.00 H new ATOM 0 HB2 GLU A 58 3.571 9.327 -5.752 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.594 9.042 -4.325 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.567 11.195 -3.345 1.00 0.00 H new ATOM 0 HG3 GLU A 58 4.304 11.495 -4.906 1.00 0.00 H new ATOM 309 N ALA A 59 5.350 7.471 -2.183 1.00 0.00 N ATOM 310 CA ALA A 59 5.462 6.824 -0.878 1.00 0.00 C ATOM 311 C ALA A 59 4.834 7.636 0.262 1.00 0.00 C ATOM 312 O ALA A 59 3.936 7.163 0.960 1.00 0.00 O ATOM 313 CB ALA A 59 6.936 6.545 -0.577 1.00 0.00 C ATOM 0 H ALA A 59 6.110 7.193 -2.803 1.00 0.00 H new ATOM 0 HA ALA A 59 4.899 5.892 -0.933 1.00 0.00 H new ATOM 0 HB1 ALA A 59 7.024 6.062 0.396 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.347 5.890 -1.345 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.489 7.484 -0.567 1.00 0.00 H new ATOM 319 N GLU A 60 5.319 8.869 0.422 1.00 0.00 N ATOM 320 CA GLU A 60 5.043 9.739 1.561 1.00 0.00 C ATOM 321 C GLU A 60 3.675 10.416 1.535 1.00 0.00 C ATOM 322 O GLU A 60 3.158 10.823 2.573 1.00 0.00 O ATOM 323 CB GLU A 60 6.195 10.746 1.724 1.00 0.00 C ATOM 324 CG GLU A 60 7.272 10.209 2.686 1.00 0.00 C ATOM 325 CD GLU A 60 7.700 8.779 2.389 1.00 0.00 C ATOM 326 OE1 GLU A 60 8.443 8.604 1.402 1.00 0.00 O ATOM 327 OE2 GLU A 60 7.253 7.893 3.151 1.00 0.00 O ATOM 0 H GLU A 60 5.937 9.302 -0.264 1.00 0.00 H new ATOM 0 HA GLU A 60 4.990 9.100 2.442 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.642 10.952 0.751 1.00 0.00 H new ATOM 0 HB3 GLU A 60 5.805 11.691 2.102 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.146 10.858 2.637 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.893 10.261 3.707 1.00 0.00 H new ATOM 332 N ALA A 61 3.052 10.513 0.366 1.00 0.00 N ATOM 333 CA ALA A 61 1.876 11.337 0.154 1.00 0.00 C ATOM 334 C ALA A 61 0.560 10.681 0.549 1.00 0.00 C ATOM 335 O ALA A 61 -0.427 10.836 -0.167 1.00 0.00 O ATOM 336 CB ALA A 61 1.849 11.757 -1.307 1.00 0.00 C ATOM 0 H ALA A 61 3.356 10.014 -0.470 1.00 0.00 H new ATOM 0 HA ALA A 61 1.962 12.198 0.816 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.972 12.378 -1.491 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.751 12.324 -1.539 1.00 0.00 H new ATOM 0 HB3 ALA A 61 1.805 10.871 -1.940 1.00 0.00 H new ATOM 342 N GLU A 62 0.541 9.927 1.648 1.00 0.00 N ATOM 343 CA GLU A 62 -0.653 9.491 2.357 1.00 0.00 C ATOM 344 C GLU A 62 -1.467 8.410 1.636 1.00 0.00 C ATOM 345 O GLU A 62 -2.388 7.835 2.212 1.00 0.00 O ATOM 346 CB GLU A 62 -1.493 10.730 2.716 1.00 0.00 C ATOM 347 CG GLU A 62 -0.686 11.987 3.031 1.00 0.00 C ATOM 348 CD GLU A 62 -1.513 13.063 3.720 1.00 0.00 C ATOM 349 OE1 GLU A 62 -2.213 13.789 2.981 1.00 0.00 O ATOM 350 OE2 GLU A 62 -1.436 13.134 4.965 1.00 0.00 O ATOM 0 H GLU A 62 1.399 9.590 2.085 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.330 8.988 3.269 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.166 10.947 1.887 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -2.116 10.491 3.578 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.158 11.721 3.667 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.273 12.389 2.106 1.00 0.00 H new ATOM 355 N LYS A 63 -1.125 8.135 0.375 1.00 0.00 N ATOM 356 CA LYS A 63 -1.851 7.251 -0.520 1.00 0.00 C ATOM 357 C LYS A 63 -1.020 7.092 -1.794 1.00 0.00 C ATOM 358 O LYS A 63 -0.379 8.050 -2.227 1.00 0.00 O ATOM 359 CB LYS A 63 -3.247 7.837 -0.815 1.00 0.00 C ATOM 360 CG LYS A 63 -3.205 9.310 -1.265 1.00 0.00 C ATOM 361 CD LYS A 63 -3.096 9.455 -2.797 1.00 0.00 C ATOM 362 CE LYS A 63 -2.272 10.671 -3.248 1.00 0.00 C ATOM 363 NZ LYS A 63 -0.861 10.567 -2.821 1.00 0.00 N ATOM 0 H LYS A 63 -0.299 8.543 -0.062 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.004 6.271 -0.068 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.728 7.241 -1.591 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.865 7.755 0.079 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -4.104 9.819 -0.918 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.356 9.807 -0.795 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -2.646 8.551 -3.207 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.099 9.531 -3.218 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.318 10.759 -4.334 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.710 11.580 -2.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -0.255 11.075 -3.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -0.753 10.987 -1.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -0.581 9.566 -2.789 1.00 0.00 H new ATOM 373 N CYS A 64 -0.996 5.890 -2.368 1.00 0.00 N ATOM 374 CA CYS A 64 -0.231 5.584 -3.577 1.00 0.00 C ATOM 375 C CYS A 64 -1.165 5.312 -4.765 1.00 0.00 C ATOM 376 O CYS A 64 -2.305 5.775 -4.771 1.00 0.00 O ATOM 377 CB CYS A 64 0.702 4.427 -3.230 1.00 0.00 C ATOM 378 SG CYS A 64 -0.224 2.915 -2.997 1.00 0.00 S ATOM 0 H CYS A 64 -1.514 5.091 -2.002 1.00 0.00 H new ATOM 0 HA CYS A 64 0.375 6.430 -3.903 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.434 4.292 -4.027 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.258 4.662 -2.323 1.00 0.00 H new ATOM 382 N SER A 65 -0.740 4.544 -5.773 1.00 0.00 N ATOM 383 CA SER A 65 -1.615 4.190 -6.891 1.00 0.00 C ATOM 384 C SER A 65 -1.275 2.832 -7.503 1.00 0.00 C ATOM 385 O SER A 65 -1.146 2.688 -8.715 1.00 0.00 O ATOM 386 CB SER A 65 -1.671 5.325 -7.926 1.00 0.00 C ATOM 387 OG SER A 65 -2.407 6.423 -7.416 1.00 0.00 O ATOM 0 H SER A 65 0.202 4.157 -5.836 1.00 0.00 H new ATOM 0 HA SER A 65 -2.623 4.072 -6.493 1.00 0.00 H new ATOM 0 HB2 SER A 65 -0.660 5.644 -8.181 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.133 4.965 -8.845 1.00 0.00 H new ATOM 0 HG SER A 65 -2.569 6.292 -6.458 1.00 0.00 H new ATOM 392 N CYS A 66 -1.174 1.832 -6.624 1.00 0.00 N ATOM 393 CA CYS A 66 -1.148 0.415 -6.986 1.00 0.00 C ATOM 394 C CYS A 66 -2.147 -0.337 -6.114 1.00 0.00 C ATOM 395 O CYS A 66 -3.122 -0.916 -6.578 1.00 0.00 O ATOM 396 CB CYS A 66 0.264 -0.207 -6.944 1.00 0.00 C ATOM 397 SG CYS A 66 1.474 0.611 -5.861 1.00 0.00 S ATOM 0 H CYS A 66 -1.107 1.990 -5.619 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.446 0.326 -8.031 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.171 -1.246 -6.629 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.664 -0.216 -7.958 1.00 0.00 H new ATOM 401 N CYS A 67 -1.908 -0.258 -4.813 1.00 0.00 N ATOM 402 CA CYS A 67 -2.682 -0.916 -3.772 1.00 0.00 C ATOM 403 C CYS A 67 -4.163 -0.518 -3.708 1.00 0.00 C ATOM 404 O CYS A 67 -4.981 -1.262 -3.158 1.00 0.00 O ATOM 405 CB CYS A 67 -2.000 -0.605 -2.446 1.00 0.00 C ATOM 406 SG CYS A 67 -0.271 -1.062 -2.489 1.00 0.00 S ATOM 0 H CYS A 67 -1.135 0.291 -4.438 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.699 -1.982 -4.001 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.093 0.459 -2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.501 -1.142 -1.641 1.00 0.00 H new ATOM 410 N GLN A 68 -4.518 0.675 -4.187 1.00 0.00 N ATOM 411 CA GLN A 68 -5.878 1.166 -4.049 1.00 0.00 C ATOM 412 C GLN A 68 -6.866 0.275 -4.814 1.00 0.00 C ATOM 413 O GLN A 68 -7.944 -0.048 -4.313 1.00 0.00 O ATOM 414 CB GLN A 68 -5.984 2.636 -4.483 1.00 0.00 C ATOM 415 CG GLN A 68 -5.198 3.584 -3.558 1.00 0.00 C ATOM 416 CD GLN A 68 -5.741 5.010 -3.618 1.00 0.00 C ATOM 417 OE1 GLN A 68 -6.888 5.259 -3.272 1.00 0.00 O ATOM 418 NE2 GLN A 68 -4.947 5.979 -4.044 1.00 0.00 N ATOM 0 H GLN A 68 -3.883 1.311 -4.670 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.147 1.120 -2.994 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -5.612 2.738 -5.502 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.033 2.933 -4.495 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.250 3.218 -2.533 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -4.146 3.583 -3.844 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -3.992 5.766 -4.331 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -5.290 6.939 -4.085 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 4.360 -1.089 1.483 1.00 0.00 CD HETATM 427 CD CD A 70 2.690 2.033 -0.066 1.00 0.00 CD HETATM 428 CD CD A 71 0.440 -1.019 -0.101 1.00 0.00 CD HETATM 429 CD CD A 72 1.086 0.833 -3.395 1.00 0.00 CD