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 180:sc= 0 USER MOD Single : A 36 SER OG : rot -80:sc= 1.29 USER MOD Single : A 44 LYS NZ :NH3+ -175:sc= 2.28 (180deg=2.22) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -174:sc= 0.321! (180deg=0.253!) USER MOD Single : A 63 LYS NZ :NH3+ -169:sc= 0.286 (180deg=-0.0569) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 1.16 K(o=1.2,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 3.970 -4.991 8.400 1.00 0.00 N ATOM 2 CA LYS A 32 5.240 -4.422 8.843 1.00 0.00 C ATOM 3 C LYS A 32 5.240 -2.903 8.834 1.00 0.00 C ATOM 4 O LYS A 32 6.303 -2.293 8.914 1.00 0.00 O ATOM 5 CB LYS A 32 6.381 -4.976 7.979 1.00 0.00 C ATOM 6 CG LYS A 32 6.473 -6.511 7.921 1.00 0.00 C ATOM 7 CD LYS A 32 6.744 -7.164 9.286 1.00 0.00 C ATOM 8 CE LYS A 32 5.448 -7.633 9.967 1.00 0.00 C ATOM 9 NZ LYS A 32 5.719 -8.255 11.280 1.00 0.00 N ATOM 0 HA LYS A 32 5.390 -4.719 9.881 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.264 -4.596 6.964 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.325 -4.585 8.358 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.542 -6.907 7.517 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.266 -6.793 7.229 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.413 -8.015 9.155 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.257 -6.452 9.933 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.777 -6.784 10.097 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.936 -8.348 9.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.823 -8.560 11.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.340 -9.080 11.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.185 -7.564 11.902 1.00 0.00 H new ATOM 19 N SER A 33 4.053 -2.286 8.770 1.00 0.00 N ATOM 20 CA SER A 33 3.878 -0.832 8.787 1.00 0.00 C ATOM 21 C SER A 33 4.723 -0.264 7.678 1.00 0.00 C ATOM 22 O SER A 33 5.351 0.782 7.805 1.00 0.00 O ATOM 23 CB SER A 33 4.463 -0.359 10.097 1.00 0.00 C ATOM 24 OG SER A 33 3.807 0.786 10.600 1.00 0.00 O ATOM 0 H SER A 33 3.172 -2.795 8.704 1.00 0.00 H new ATOM 0 HA SER A 33 2.835 -0.537 8.671 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.399 -1.162 10.831 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.521 -0.137 9.959 1.00 0.00 H new ATOM 0 HG SER A 33 4.219 1.053 11.448 1.00 0.00 H new ATOM 29 N CYS A 34 4.772 -1.039 6.603 1.00 0.00 N ATOM 30 CA CYS A 34 5.823 -0.922 5.636 1.00 0.00 C ATOM 31 C CYS A 34 5.885 0.408 4.871 1.00 0.00 C ATOM 32 O CYS A 34 6.796 0.601 4.067 1.00 0.00 O ATOM 33 CB CYS A 34 5.669 -2.087 4.635 1.00 0.00 C ATOM 34 SG CYS A 34 3.970 -2.120 3.986 1.00 0.00 S ATOM 0 H CYS A 34 4.082 -1.759 6.389 1.00 0.00 H new ATOM 0 HA CYS A 34 6.759 -0.957 6.193 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.379 -1.971 3.816 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.899 -3.033 5.125 1.00 0.00 H new ATOM 38 N CYS A 35 4.905 1.279 5.097 1.00 0.00 N ATOM 39 CA CYS A 35 4.611 2.434 4.251 1.00 0.00 C ATOM 40 C CYS A 35 4.135 3.695 4.978 1.00 0.00 C ATOM 41 O CYS A 35 4.116 3.774 6.201 1.00 0.00 O ATOM 42 CB CYS A 35 3.491 1.939 3.330 1.00 0.00 C ATOM 43 SG CYS A 35 4.152 1.282 1.803 1.00 0.00 S ATOM 0 H CYS A 35 4.276 1.199 5.896 1.00 0.00 H new ATOM 0 HA CYS A 35 5.529 2.751 3.757 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.911 1.169 3.839 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.808 2.759 3.110 1.00 0.00 H new ATOM 47 N SER A 36 3.714 4.662 4.151 1.00 0.00 N ATOM 48 CA SER A 36 2.967 5.864 4.538 1.00 0.00 C ATOM 49 C SER A 36 1.664 5.902 3.721 1.00 0.00 C ATOM 50 O SER A 36 0.580 6.115 4.256 1.00 0.00 O ATOM 51 CB SER A 36 3.810 7.142 4.356 1.00 0.00 C ATOM 52 OG SER A 36 3.938 7.841 5.581 1.00 0.00 O ATOM 0 H SER A 36 3.894 4.624 3.148 1.00 0.00 H new ATOM 0 HA SER A 36 2.724 5.824 5.600 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.798 6.880 3.977 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.344 7.787 3.611 1.00 0.00 H new ATOM 0 HG SER A 36 3.125 8.363 5.746 1.00 0.00 H new ATOM 57 N CYS A 37 1.757 5.591 2.416 1.00 0.00 N ATOM 58 CA CYS A 37 0.635 5.330 1.518 1.00 0.00 C ATOM 59 C CYS A 37 -0.288 4.195 2.000 1.00 0.00 C ATOM 60 O CYS A 37 -1.398 4.073 1.484 1.00 0.00 O ATOM 61 CB CYS A 37 1.110 5.076 0.061 1.00 0.00 C ATOM 62 SG CYS A 37 2.736 4.373 -0.266 1.00 0.00 S ATOM 0 H CYS A 37 2.658 5.513 1.945 1.00 0.00 H new ATOM 0 HA CYS A 37 0.036 6.241 1.531 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.376 4.419 -0.406 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.062 6.030 -0.463 1.00 0.00 H new ATOM 66 N CYS A 38 0.169 3.362 2.942 1.00 0.00 N ATOM 67 CA CYS A 38 -0.464 2.112 3.329 1.00 0.00 C ATOM 68 C CYS A 38 -0.139 1.743 4.783 1.00 0.00 C ATOM 69 O CYS A 38 0.972 2.034 5.221 1.00 0.00 O ATOM 70 CB CYS A 38 0.162 0.993 2.496 1.00 0.00 C ATOM 71 SG CYS A 38 0.320 1.260 0.729 1.00 0.00 S ATOM 0 H CYS A 38 1.020 3.554 3.470 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.539 2.226 3.190 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.156 0.793 2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.430 0.090 2.648 1.00 0.00 H new ATOM 75 N PRO A 39 -1.015 1.012 5.490 1.00 0.00 N ATOM 76 CA PRO A 39 -0.694 0.424 6.774 1.00 0.00 C ATOM 77 C PRO A 39 -0.146 -0.996 6.656 1.00 0.00 C ATOM 78 O PRO A 39 -0.313 -1.702 5.664 1.00 0.00 O ATOM 79 CB PRO A 39 -2.036 0.289 7.486 1.00 0.00 C ATOM 80 CG PRO A 39 -3.000 0.008 6.344 1.00 0.00 C ATOM 81 CD PRO A 39 -2.420 0.804 5.187 1.00 0.00 C ATOM 0 HA PRO A 39 0.053 1.040 7.274 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.027 -0.521 8.215 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.301 1.199 8.024 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.050 -1.056 6.114 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.013 0.330 6.585 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.538 0.264 4.247 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.937 1.757 5.074 1.00 0.00 H new ATOM 86 N ALA A 40 0.371 -1.456 7.789 1.00 0.00 N ATOM 87 CA ALA A 40 0.735 -2.824 8.113 1.00 0.00 C ATOM 88 C ALA A 40 -0.233 -3.950 7.694 1.00 0.00 C ATOM 89 O ALA A 40 0.204 -5.095 7.603 1.00 0.00 O ATOM 90 CB ALA A 40 0.877 -2.817 9.636 1.00 0.00 C ATOM 0 H ALA A 40 0.561 -0.826 8.568 1.00 0.00 H new ATOM 0 HA ALA A 40 1.630 -3.071 7.542 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.152 -3.814 9.980 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.651 -2.106 9.926 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.071 -2.526 10.088 1.00 0.00 H new ATOM 96 N GLU A 41 -1.520 -3.673 7.456 1.00 0.00 N ATOM 97 CA GLU A 41 -2.508 -4.681 7.080 1.00 0.00 C ATOM 98 C GLU A 41 -2.664 -4.762 5.557 1.00 0.00 C ATOM 99 O GLU A 41 -3.375 -5.626 5.044 1.00 0.00 O ATOM 100 CB GLU A 41 -3.837 -4.386 7.793 1.00 0.00 C ATOM 101 CG GLU A 41 -4.383 -2.976 7.510 1.00 0.00 C ATOM 102 CD GLU A 41 -5.752 -2.737 8.134 1.00 0.00 C ATOM 103 OE1 GLU A 41 -5.902 -3.092 9.322 1.00 0.00 O ATOM 104 OE2 GLU A 41 -6.606 -2.181 7.414 1.00 0.00 O ATOM 0 H GLU A 41 -1.905 -2.731 7.521 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.164 -5.664 7.402 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.578 -5.123 7.484 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.698 -4.505 8.868 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -3.680 -2.236 7.892 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.449 -2.826 6.432 1.00 0.00 H new ATOM 109 N CYS A 42 -1.998 -3.861 4.822 1.00 0.00 N ATOM 110 CA CYS A 42 -2.079 -3.736 3.382 1.00 0.00 C ATOM 111 C CYS A 42 -1.772 -5.002 2.566 1.00 0.00 C ATOM 112 O CYS A 42 -0.686 -5.164 2.014 1.00 0.00 O ATOM 113 CB CYS A 42 -1.226 -2.542 2.958 1.00 0.00 C ATOM 114 SG CYS A 42 -1.500 -2.307 1.193 1.00 0.00 S ATOM 0 H CYS A 42 -1.367 -3.178 5.242 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.129 -3.571 3.142 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.508 -1.649 3.515 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.172 -2.727 3.164 1.00 0.00 H new ATOM 118 N GLU A 43 -2.783 -5.844 2.406 1.00 0.00 N ATOM 119 CA GLU A 43 -2.923 -6.974 1.490 1.00 0.00 C ATOM 120 C GLU A 43 -1.895 -7.046 0.352 1.00 0.00 C ATOM 121 O GLU A 43 -1.295 -8.088 0.100 1.00 0.00 O ATOM 122 CB GLU A 43 -4.310 -6.889 0.815 1.00 0.00 C ATOM 123 CG GLU A 43 -5.483 -6.189 1.528 1.00 0.00 C ATOM 124 CD GLU A 43 -6.395 -5.505 0.509 1.00 0.00 C ATOM 125 OE1 GLU A 43 -7.162 -6.223 -0.161 1.00 0.00 O ATOM 126 OE2 GLU A 43 -6.227 -4.275 0.321 1.00 0.00 O ATOM 0 H GLU A 43 -3.621 -5.742 2.979 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.774 -7.856 2.112 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.172 -6.389 -0.144 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.627 -7.910 0.600 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.053 -6.917 2.104 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.100 -5.453 2.235 1.00 0.00 H new ATOM 131 N LYS A 44 -1.781 -5.959 -0.411 1.00 0.00 N ATOM 132 CA LYS A 44 -0.997 -5.892 -1.626 1.00 0.00 C ATOM 133 C LYS A 44 0.486 -5.914 -1.286 1.00 0.00 C ATOM 134 O LYS A 44 1.297 -6.545 -1.959 1.00 0.00 O ATOM 135 CB LYS A 44 -1.384 -4.598 -2.317 1.00 0.00 C ATOM 136 CG LYS A 44 -2.833 -4.723 -2.777 1.00 0.00 C ATOM 137 CD LYS A 44 -3.839 -3.912 -1.961 1.00 0.00 C ATOM 138 CE LYS A 44 -5.240 -4.120 -2.549 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.167 -3.115 -2.006 1.00 0.00 N ATOM 0 H LYS A 44 -2.248 -5.080 -0.187 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.188 -6.744 -2.279 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.272 -3.754 -1.636 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.729 -4.410 -3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.896 -4.410 -3.819 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.121 -5.774 -2.741 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.818 -4.226 -0.917 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.575 -2.855 -1.981 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.203 -4.043 -3.636 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.598 -5.122 -2.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.131 -3.314 -2.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.149 -3.152 -0.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.878 -2.168 -2.324 1.00 0.00 H new ATOM 149 N CYS A 45 0.803 -5.212 -0.205 1.00 0.00 N ATOM 150 CA CYS A 45 2.118 -5.082 0.357 1.00 0.00 C ATOM 151 C CYS A 45 2.485 -6.280 1.223 1.00 0.00 C ATOM 152 O CYS A 45 3.597 -6.775 1.104 1.00 0.00 O ATOM 153 CB CYS A 45 2.124 -3.809 1.186 1.00 0.00 C ATOM 154 SG CYS A 45 2.468 -2.347 0.195 1.00 0.00 S ATOM 0 H CYS A 45 0.101 -4.694 0.324 1.00 0.00 H new ATOM 0 HA CYS A 45 2.859 -5.039 -0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.157 -3.693 1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.872 -3.895 1.974 1.00 0.00 H new ATOM 158 N ALA A 46 1.569 -6.775 2.055 1.00 0.00 N ATOM 159 CA ALA A 46 1.758 -7.976 2.872 1.00 0.00 C ATOM 160 C ALA A 46 2.463 -9.119 2.114 1.00 0.00 C ATOM 161 O ALA A 46 3.182 -9.919 2.708 1.00 0.00 O ATOM 162 CB ALA A 46 0.397 -8.427 3.406 1.00 0.00 C ATOM 0 H ALA A 46 0.654 -6.343 2.183 1.00 0.00 H new ATOM 0 HA ALA A 46 2.421 -7.721 3.699 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.524 -9.321 4.016 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.037 -7.632 4.012 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.266 -8.649 2.570 1.00 0.00 H new ATOM 168 N LYS A 47 2.255 -9.176 0.795 1.00 0.00 N ATOM 169 CA LYS A 47 2.982 -10.024 -0.137 1.00 0.00 C ATOM 170 C LYS A 47 4.490 -9.706 -0.207 1.00 0.00 C ATOM 171 O LYS A 47 5.303 -10.587 0.061 1.00 0.00 O ATOM 172 CB LYS A 47 2.344 -9.874 -1.521 1.00 0.00 C ATOM 173 CG LYS A 47 0.860 -10.234 -1.468 1.00 0.00 C ATOM 174 CD LYS A 47 0.216 -10.064 -2.849 1.00 0.00 C ATOM 175 CE LYS A 47 -1.291 -10.325 -2.747 1.00 0.00 C ATOM 176 NZ LYS A 47 -1.960 -10.137 -4.052 1.00 0.00 N ATOM 0 H LYS A 47 1.545 -8.607 0.335 1.00 0.00 H new ATOM 0 HA LYS A 47 2.911 -11.051 0.220 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.463 -8.850 -1.874 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.855 -10.519 -2.236 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.741 -11.263 -1.129 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.351 -9.599 -0.743 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.397 -9.057 -3.225 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.668 -10.755 -3.560 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.463 -11.341 -2.391 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.730 -9.651 -2.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.978 -10.321 -3.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.816 -9.160 -4.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.557 -10.797 -4.747 1.00 0.00 H new ATOM 186 N ASP A 48 4.836 -8.472 -0.611 1.00 0.00 N ATOM 187 CA ASP A 48 6.202 -7.986 -0.872 1.00 0.00 C ATOM 188 C ASP A 48 6.269 -6.471 -1.175 1.00 0.00 C ATOM 189 O ASP A 48 6.901 -5.990 -2.120 1.00 0.00 O ATOM 190 CB ASP A 48 6.847 -8.847 -1.959 1.00 0.00 C ATOM 191 CG ASP A 48 8.262 -8.420 -2.302 1.00 0.00 C ATOM 192 OD1 ASP A 48 8.985 -7.975 -1.382 1.00 0.00 O ATOM 193 OD2 ASP A 48 8.581 -8.316 -3.508 1.00 0.00 O ATOM 0 H ASP A 48 4.135 -7.749 -0.773 1.00 0.00 H new ATOM 0 HA ASP A 48 6.782 -8.095 0.044 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.858 -9.886 -1.631 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.234 -8.804 -2.859 1.00 0.00 H new ATOM 197 N CYS A 49 5.595 -5.710 -0.326 1.00 0.00 N ATOM 198 CA CYS A 49 5.530 -4.237 -0.308 1.00 0.00 C ATOM 199 C CYS A 49 5.529 -3.580 -1.720 1.00 0.00 C ATOM 200 O CYS A 49 6.312 -2.677 -2.004 1.00 0.00 O ATOM 201 CB CYS A 49 6.553 -3.672 0.715 1.00 0.00 C ATOM 202 SG CYS A 49 6.420 -1.868 0.830 1.00 0.00 S ATOM 0 H CYS A 49 5.038 -6.122 0.423 1.00 0.00 H new ATOM 0 HA CYS A 49 4.547 -3.938 0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.378 -4.117 1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.564 -3.948 0.415 1.00 0.00 H new ATOM 206 N VAL A 50 4.606 -3.988 -2.606 1.00 0.00 N ATOM 207 CA VAL A 50 4.364 -3.467 -3.977 1.00 0.00 C ATOM 208 C VAL A 50 5.125 -2.214 -4.438 1.00 0.00 C ATOM 209 O VAL A 50 5.688 -2.178 -5.530 1.00 0.00 O ATOM 210 CB VAL A 50 2.883 -3.065 -4.192 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.771 -4.056 -4.510 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.381 -2.284 -2.991 1.00 0.00 C ATOM 0 H VAL A 50 3.960 -4.743 -2.375 1.00 0.00 H new ATOM 0 HA VAL A 50 4.717 -4.325 -4.550 1.00 0.00 H new ATOM 0 HB VAL A 50 3.021 -2.545 -5.140 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.826 -3.522 -4.613 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.000 -4.573 -5.442 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.690 -4.783 -3.702 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.339 -2.004 -3.148 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.460 -2.902 -2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.983 -1.384 -2.865 1.00 0.00 H new ATOM 222 N CYS A 51 4.991 -1.148 -3.654 1.00 0.00 N ATOM 223 CA CYS A 51 5.375 0.207 -3.954 1.00 0.00 C ATOM 224 C CYS A 51 6.883 0.276 -4.121 1.00 0.00 C ATOM 225 O CYS A 51 7.333 1.077 -4.925 1.00 0.00 O ATOM 226 CB CYS A 51 4.902 1.141 -2.817 1.00 0.00 C ATOM 227 SG CYS A 51 3.258 0.730 -2.116 1.00 0.00 S ATOM 0 H CYS A 51 4.579 -1.227 -2.724 1.00 0.00 H new ATOM 0 HA CYS A 51 4.907 0.532 -4.883 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.640 1.116 -2.015 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.875 2.164 -3.194 1.00 0.00 H new ATOM 231 N LYS A 52 7.627 -0.560 -3.380 1.00 0.00 N ATOM 232 CA LYS A 52 9.079 -0.539 -3.143 1.00 0.00 C ATOM 233 C LYS A 52 9.956 0.574 -3.723 1.00 0.00 C ATOM 234 O LYS A 52 10.760 1.136 -2.983 1.00 0.00 O ATOM 235 CB LYS A 52 9.712 -1.929 -3.346 1.00 0.00 C ATOM 236 CG LYS A 52 9.534 -2.864 -2.135 1.00 0.00 C ATOM 237 CD LYS A 52 10.623 -3.950 -2.092 1.00 0.00 C ATOM 238 CE LYS A 52 10.484 -4.995 -3.208 1.00 0.00 C ATOM 239 NZ LYS A 52 9.382 -5.936 -2.930 1.00 0.00 N ATOM 0 H LYS A 52 7.188 -1.338 -2.887 1.00 0.00 H new ATOM 0 HA LYS A 52 9.084 -0.243 -2.094 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.269 -2.397 -4.225 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.776 -1.809 -3.550 1.00 0.00 H new ATOM 0 HG2 LYS A 52 9.566 -2.279 -1.216 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.552 -3.335 -2.179 1.00 0.00 H new ATOM 0 HD2 LYS A 52 11.602 -3.476 -2.167 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.586 -4.453 -1.126 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.305 -4.493 -4.159 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.418 -5.547 -3.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.378 -6.688 -3.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.514 -6.357 -1.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.476 -5.427 -2.957 1.00 0.00 H new ATOM 249 N GLY A 53 9.865 0.864 -5.016 1.00 0.00 N ATOM 250 CA GLY A 53 10.678 1.913 -5.618 1.00 0.00 C ATOM 251 C GLY A 53 10.031 3.310 -5.618 1.00 0.00 C ATOM 252 O GLY A 53 10.705 4.315 -5.843 1.00 0.00 O ATOM 0 H GLY A 53 9.238 0.389 -5.665 1.00 0.00 H new ATOM 0 HA2 GLY A 53 11.628 1.968 -5.086 1.00 0.00 H new ATOM 0 HA3 GLY A 53 10.904 1.633 -6.647 1.00 0.00 H new ATOM 256 N GLY A 54 8.724 3.395 -5.368 1.00 0.00 N ATOM 257 CA GLY A 54 7.965 4.630 -5.232 1.00 0.00 C ATOM 258 C GLY A 54 8.310 5.352 -3.930 1.00 0.00 C ATOM 259 O GLY A 54 7.513 5.386 -2.999 1.00 0.00 O ATOM 0 H GLY A 54 8.143 2.565 -5.250 1.00 0.00 H new ATOM 0 HA2 GLY A 54 8.174 5.283 -6.079 1.00 0.00 H new ATOM 0 HA3 GLY A 54 6.898 4.408 -5.256 1.00 0.00 H new ATOM 263 N GLU A 55 9.514 5.919 -3.877 1.00 0.00 N ATOM 264 CA GLU A 55 9.999 6.703 -2.745 1.00 0.00 C ATOM 265 C GLU A 55 9.537 8.165 -2.889 1.00 0.00 C ATOM 266 O GLU A 55 8.354 8.467 -2.740 1.00 0.00 O ATOM 267 CB GLU A 55 11.527 6.539 -2.643 1.00 0.00 C ATOM 268 CG GLU A 55 11.936 5.092 -2.323 1.00 0.00 C ATOM 269 CD GLU A 55 13.447 4.942 -2.200 1.00 0.00 C ATOM 270 OE1 GLU A 55 14.126 5.224 -3.211 1.00 0.00 O ATOM 271 OE2 GLU A 55 13.895 4.564 -1.097 1.00 0.00 O ATOM 0 H GLU A 55 10.192 5.844 -4.635 1.00 0.00 H new ATOM 0 HA GLU A 55 9.578 6.345 -1.806 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.987 6.845 -3.582 1.00 0.00 H new ATOM 0 HB3 GLU A 55 11.911 7.203 -1.869 1.00 0.00 H new ATOM 0 HG2 GLU A 55 11.463 4.779 -1.392 1.00 0.00 H new ATOM 0 HG3 GLU A 55 11.568 4.429 -3.106 1.00 0.00 H new ATOM 276 N ALA A 56 10.452 9.071 -3.257 1.00 0.00 N ATOM 277 CA ALA A 56 10.160 10.489 -3.475 1.00 0.00 C ATOM 278 C ALA A 56 9.192 10.755 -4.644 1.00 0.00 C ATOM 279 O ALA A 56 8.688 11.865 -4.788 1.00 0.00 O ATOM 280 CB ALA A 56 11.481 11.238 -3.674 1.00 0.00 C ATOM 0 H ALA A 56 11.431 8.833 -3.414 1.00 0.00 H new ATOM 0 HA ALA A 56 9.641 10.856 -2.590 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.278 12.296 -3.838 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.103 11.121 -2.787 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.003 10.831 -4.540 1.00 0.00 H new ATOM 286 N ALA A 57 8.929 9.746 -5.485 1.00 0.00 N ATOM 287 CA ALA A 57 7.880 9.785 -6.503 1.00 0.00 C ATOM 288 C ALA A 57 6.514 10.104 -5.868 1.00 0.00 C ATOM 289 O ALA A 57 5.931 11.151 -6.134 1.00 0.00 O ATOM 290 CB ALA A 57 7.880 8.440 -7.238 1.00 0.00 C ATOM 0 H ALA A 57 9.449 8.868 -5.474 1.00 0.00 H new ATOM 0 HA ALA A 57 8.074 10.581 -7.222 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.105 8.444 -8.004 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.852 8.281 -7.706 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.684 7.637 -6.527 1.00 0.00 H new ATOM 296 N GLU A 58 6.029 9.186 -5.026 1.00 0.00 N ATOM 297 CA GLU A 58 4.903 9.332 -4.118 1.00 0.00 C ATOM 298 C GLU A 58 4.818 8.087 -3.239 1.00 0.00 C ATOM 299 O GLU A 58 5.039 6.968 -3.696 1.00 0.00 O ATOM 300 CB GLU A 58 3.567 9.544 -4.835 1.00 0.00 C ATOM 301 CG GLU A 58 2.499 10.092 -3.875 1.00 0.00 C ATOM 302 CD GLU A 58 1.094 10.193 -4.471 1.00 0.00 C ATOM 303 OE1 GLU A 58 0.860 9.560 -5.523 1.00 0.00 O ATOM 304 OE2 GLU A 58 0.271 10.895 -3.843 1.00 0.00 O ATOM 0 H GLU A 58 6.448 8.258 -4.962 1.00 0.00 H new ATOM 0 HA GLU A 58 5.080 10.228 -3.523 1.00 0.00 H new ATOM 0 HB2 GLU A 58 3.703 10.237 -5.665 1.00 0.00 H new ATOM 0 HB3 GLU A 58 3.226 8.600 -5.261 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.460 9.452 -2.994 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.807 11.081 -3.537 1.00 0.00 H new ATOM 309 N ALA A 59 4.479 8.341 -1.982 1.00 0.00 N ATOM 310 CA ALA A 59 4.335 7.414 -0.868 1.00 0.00 C ATOM 311 C ALA A 59 4.296 8.236 0.415 1.00 0.00 C ATOM 312 O ALA A 59 3.377 8.116 1.222 1.00 0.00 O ATOM 313 CB ALA A 59 5.477 6.391 -0.818 1.00 0.00 C ATOM 0 H ALA A 59 4.278 9.297 -1.689 1.00 0.00 H new ATOM 0 HA ALA A 59 3.415 6.842 -0.991 1.00 0.00 H new ATOM 0 HB1 ALA A 59 5.328 5.721 0.028 1.00 0.00 H new ATOM 0 HB2 ALA A 59 5.488 5.812 -1.742 1.00 0.00 H new ATOM 0 HB3 ALA A 59 6.428 6.912 -0.705 1.00 0.00 H new ATOM 319 N GLU A 60 5.256 9.157 0.532 1.00 0.00 N ATOM 320 CA GLU A 60 5.334 10.192 1.539 1.00 0.00 C ATOM 321 C GLU A 60 4.135 11.149 1.545 1.00 0.00 C ATOM 322 O GLU A 60 3.886 11.830 2.536 1.00 0.00 O ATOM 323 CB GLU A 60 6.665 10.912 1.318 1.00 0.00 C ATOM 324 CG GLU A 60 6.772 11.637 -0.036 1.00 0.00 C ATOM 325 CD GLU A 60 8.080 12.410 -0.151 1.00 0.00 C ATOM 326 OE1 GLU A 60 9.130 11.736 -0.207 1.00 0.00 O ATOM 327 OE2 GLU A 60 8.004 13.657 -0.167 1.00 0.00 O ATOM 0 H GLU A 60 6.041 9.193 -0.118 1.00 0.00 H new ATOM 0 HA GLU A 60 5.293 9.743 2.531 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.810 11.637 2.119 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.475 10.187 1.394 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.705 10.910 -0.846 1.00 0.00 H new ATOM 0 HG3 GLU A 60 5.932 12.322 -0.151 1.00 0.00 H new ATOM 332 N ALA A 61 3.358 11.155 0.458 1.00 0.00 N ATOM 333 CA ALA A 61 2.081 11.852 0.375 1.00 0.00 C ATOM 334 C ALA A 61 0.909 11.051 0.936 1.00 0.00 C ATOM 335 O ALA A 61 -0.237 11.500 0.876 1.00 0.00 O ATOM 336 CB ALA A 61 1.812 12.264 -1.070 1.00 0.00 C ATOM 0 H ALA A 61 3.607 10.666 -0.401 1.00 0.00 H new ATOM 0 HA ALA A 61 2.163 12.737 1.006 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.856 12.785 -1.128 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.607 12.926 -1.414 1.00 0.00 H new ATOM 0 HB3 ALA A 61 1.780 11.376 -1.702 1.00 0.00 H new ATOM 342 N GLU A 62 1.169 9.855 1.460 1.00 0.00 N ATOM 343 CA GLU A 62 0.208 9.108 2.257 1.00 0.00 C ATOM 344 C GLU A 62 -0.987 8.661 1.414 1.00 0.00 C ATOM 345 O GLU A 62 -2.151 8.721 1.812 1.00 0.00 O ATOM 346 CB GLU A 62 -0.154 9.905 3.511 1.00 0.00 C ATOM 347 CG GLU A 62 1.036 10.678 4.074 1.00 0.00 C ATOM 348 CD GLU A 62 1.210 10.504 5.574 1.00 0.00 C ATOM 349 OE1 GLU A 62 1.924 9.543 5.940 1.00 0.00 O ATOM 350 OE2 GLU A 62 0.613 11.315 6.313 1.00 0.00 O ATOM 0 H GLU A 62 2.062 9.376 1.340 1.00 0.00 H new ATOM 0 HA GLU A 62 0.656 8.178 2.607 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.958 10.602 3.275 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -0.535 9.225 4.273 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.945 10.350 3.569 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.911 11.737 3.850 1.00 0.00 H new ATOM 355 N LYS A 63 -0.659 8.304 0.177 1.00 0.00 N ATOM 356 CA LYS A 63 -1.498 7.607 -0.787 1.00 0.00 C ATOM 357 C LYS A 63 -0.641 7.140 -1.967 1.00 0.00 C ATOM 358 O LYS A 63 0.341 7.803 -2.295 1.00 0.00 O ATOM 359 CB LYS A 63 -2.642 8.508 -1.258 1.00 0.00 C ATOM 360 CG LYS A 63 -2.132 9.832 -1.854 1.00 0.00 C ATOM 361 CD LYS A 63 -3.253 10.877 -1.832 1.00 0.00 C ATOM 362 CE LYS A 63 -3.320 11.767 -0.575 1.00 0.00 C ATOM 363 NZ LYS A 63 -2.850 11.112 0.667 1.00 0.00 N ATOM 0 H LYS A 63 0.265 8.509 -0.203 1.00 0.00 H new ATOM 0 HA LYS A 63 -1.943 6.734 -0.310 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.234 7.980 -2.005 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.304 8.721 -0.419 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.276 10.192 -1.284 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.790 9.673 -2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.140 11.521 -2.704 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.207 10.360 -1.939 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.723 12.662 -0.747 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.350 12.094 -0.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.099 11.702 1.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.303 10.181 0.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -1.818 10.992 0.627 1.00 0.00 H new ATOM 373 N CYS A 64 -0.954 5.978 -2.553 1.00 0.00 N ATOM 374 CA CYS A 64 -0.309 5.494 -3.769 1.00 0.00 C ATOM 375 C CYS A 64 -1.404 4.966 -4.705 1.00 0.00 C ATOM 376 O CYS A 64 -2.490 4.620 -4.237 1.00 0.00 O ATOM 377 CB CYS A 64 0.724 4.424 -3.375 1.00 0.00 C ATOM 378 SG CYS A 64 -0.120 2.836 -3.204 1.00 0.00 S ATOM 0 H CYS A 64 -1.668 5.346 -2.190 1.00 0.00 H new ATOM 0 HA CYS A 64 0.228 6.279 -4.301 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.505 4.357 -4.132 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.210 4.696 -2.438 1.00 0.00 H new ATOM 382 N SER A 65 -1.128 4.825 -5.998 1.00 0.00 N ATOM 383 CA SER A 65 -2.117 4.376 -6.971 1.00 0.00 C ATOM 384 C SER A 65 -1.656 3.055 -7.557 1.00 0.00 C ATOM 385 O SER A 65 -1.547 2.909 -8.773 1.00 0.00 O ATOM 386 CB SER A 65 -2.331 5.457 -8.038 1.00 0.00 C ATOM 387 OG SER A 65 -2.876 6.614 -7.430 1.00 0.00 O ATOM 0 H SER A 65 -0.211 5.019 -6.401 1.00 0.00 H new ATOM 0 HA SER A 65 -3.084 4.213 -6.495 1.00 0.00 H new ATOM 0 HB2 SER A 65 -1.385 5.698 -8.522 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.002 5.090 -8.814 1.00 0.00 H new ATOM 0 HG SER A 65 -3.012 7.307 -8.109 1.00 0.00 H new ATOM 392 N CYS A 66 -1.385 2.100 -6.661 1.00 0.00 N ATOM 393 CA CYS A 66 -1.048 0.731 -7.030 1.00 0.00 C ATOM 394 C CYS A 66 -1.834 -0.296 -6.202 1.00 0.00 C ATOM 395 O CYS A 66 -2.532 -1.153 -6.732 1.00 0.00 O ATOM 396 CB CYS A 66 0.480 0.578 -7.196 1.00 0.00 C ATOM 397 SG CYS A 66 1.548 0.116 -5.788 1.00 0.00 S ATOM 0 H CYS A 66 -1.395 2.262 -5.654 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.407 0.481 -8.028 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.642 -0.167 -7.975 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.854 1.527 -7.580 1.00 0.00 H new ATOM 401 N CYS A 67 -1.823 -0.110 -4.885 1.00 0.00 N ATOM 402 CA CYS A 67 -2.643 -0.809 -3.895 1.00 0.00 C ATOM 403 C CYS A 67 -4.141 -0.475 -3.902 1.00 0.00 C ATOM 404 O CYS A 67 -4.955 -1.268 -3.417 1.00 0.00 O ATOM 405 CB CYS A 67 -2.066 -0.479 -2.522 1.00 0.00 C ATOM 406 SG CYS A 67 -0.394 -1.106 -2.440 1.00 0.00 S ATOM 0 H CYS A 67 -1.204 0.575 -4.452 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.600 -1.868 -4.149 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.074 0.598 -2.357 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.677 -0.926 -1.738 1.00 0.00 H new ATOM 410 N GLN A 68 -4.517 0.721 -4.352 1.00 0.00 N ATOM 411 CA GLN A 68 -5.911 1.143 -4.310 1.00 0.00 C ATOM 412 C GLN A 68 -6.745 0.381 -5.347 1.00 0.00 C ATOM 413 O GLN A 68 -7.892 0.017 -5.086 1.00 0.00 O ATOM 414 CB GLN A 68 -6.023 2.665 -4.488 1.00 0.00 C ATOM 415 CG GLN A 68 -5.525 3.415 -3.244 1.00 0.00 C ATOM 416 CD GLN A 68 -5.868 4.900 -3.306 1.00 0.00 C ATOM 417 OE1 GLN A 68 -6.957 5.313 -2.928 1.00 0.00 O ATOM 418 NE2 GLN A 68 -4.955 5.728 -3.783 1.00 0.00 N ATOM 0 H GLN A 68 -3.877 1.410 -4.748 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.317 0.899 -3.328 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -5.443 2.974 -5.357 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.061 2.934 -4.685 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.970 2.976 -2.351 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -4.445 3.294 -3.154 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.053 5.368 -4.094 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -5.153 6.727 -3.840 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 4.165 -1.208 1.675 1.00 0.00 CD HETATM 427 CD CD A 70 2.602 1.904 -0.009 1.00 0.00 CD HETATM 428 CD CD A 71 0.293 -1.093 -0.048 1.00 0.00 CD HETATM 429 CD CD A 72 1.096 0.663 -3.387 1.00 0.00 CD