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+ -153:sc= 2.07 (180deg=0.585) USER MOD Single : A 33 SER OG : rot -56:sc= 0.148 USER MOD Single : A 36 SER OG : rot 21:sc= 0.648 USER MOD Single : A 44 LYS NZ :NH3+ 174:sc= 2.37 (180deg=2.1) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -172:sc= 0.714 (180deg=-0.469) USER MOD Single : A 63 LYS NZ :NH3+ -114:sc= 0.261 (180deg=-0.861!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 1.27 K(o=1.3,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 3.418 -4.626 8.382 1.00 0.00 N ATOM 2 CA LYS A 32 4.812 -4.372 8.708 1.00 0.00 C ATOM 3 C LYS A 32 5.137 -2.880 8.684 1.00 0.00 C ATOM 4 O LYS A 32 6.296 -2.491 8.570 1.00 0.00 O ATOM 5 CB LYS A 32 5.696 -5.175 7.743 1.00 0.00 C ATOM 6 CG LYS A 32 5.253 -6.646 7.618 1.00 0.00 C ATOM 7 CD LYS A 32 4.193 -6.872 6.514 1.00 0.00 C ATOM 8 CE LYS A 32 3.024 -7.765 6.964 1.00 0.00 C ATOM 9 NZ LYS A 32 2.084 -7.060 7.867 1.00 0.00 N ATOM 0 HA LYS A 32 5.012 -4.700 9.728 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.671 -4.707 6.759 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.730 -5.139 8.087 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.125 -7.265 7.407 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.849 -6.980 8.574 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.801 -5.907 6.194 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.673 -7.325 5.646 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.483 -8.119 6.086 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.418 -8.645 7.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.613 -7.751 8.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.609 -6.376 8.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.370 -6.558 7.302 1.00 0.00 H new ATOM 19 N SER A 33 4.088 -2.052 8.785 1.00 0.00 N ATOM 20 CA SER A 33 4.099 -0.591 8.758 1.00 0.00 C ATOM 21 C SER A 33 4.908 -0.126 7.587 1.00 0.00 C ATOM 22 O SER A 33 5.623 0.870 7.653 1.00 0.00 O ATOM 23 CB SER A 33 4.870 -0.169 9.973 1.00 0.00 C ATOM 24 OG SER A 33 4.666 1.191 10.292 1.00 0.00 O ATOM 0 H SER A 33 3.142 -2.417 8.896 1.00 0.00 H new ATOM 0 HA SER A 33 3.084 -0.196 8.713 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.574 -0.787 10.821 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.933 -0.345 9.805 1.00 0.00 H new ATOM 0 HG SER A 33 4.889 1.746 9.516 1.00 0.00 H new ATOM 29 N CYS A 34 4.820 -0.917 6.527 1.00 0.00 N ATOM 30 CA CYS A 34 5.834 -0.884 5.520 1.00 0.00 C ATOM 31 C CYS A 34 5.931 0.428 4.727 1.00 0.00 C ATOM 32 O CYS A 34 6.826 0.571 3.896 1.00 0.00 O ATOM 33 CB CYS A 34 5.573 -2.059 4.554 1.00 0.00 C ATOM 34 SG CYS A 34 3.870 -1.950 3.923 1.00 0.00 S ATOM 0 H CYS A 34 4.061 -1.577 6.356 1.00 0.00 H new ATOM 0 HA CYS A 34 6.792 -0.966 6.034 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.282 -2.030 3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.723 -3.008 5.069 1.00 0.00 H new ATOM 38 N CYS A 35 4.986 1.339 4.959 1.00 0.00 N ATOM 39 CA CYS A 35 4.726 2.489 4.091 1.00 0.00 C ATOM 40 C CYS A 35 4.376 3.809 4.785 1.00 0.00 C ATOM 41 O CYS A 35 4.639 4.066 5.957 1.00 0.00 O ATOM 42 CB CYS A 35 3.557 2.036 3.197 1.00 0.00 C ATOM 43 SG CYS A 35 4.165 1.390 1.643 1.00 0.00 S ATOM 0 H CYS A 35 4.368 1.298 5.770 1.00 0.00 H new ATOM 0 HA CYS A 35 5.646 2.737 3.562 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.974 1.272 3.711 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.888 2.876 3.011 1.00 0.00 H new ATOM 47 N SER A 36 3.789 4.691 3.982 1.00 0.00 N ATOM 48 CA SER A 36 3.128 5.914 4.408 1.00 0.00 C ATOM 49 C SER A 36 1.867 6.120 3.547 1.00 0.00 C ATOM 50 O SER A 36 0.824 6.524 4.051 1.00 0.00 O ATOM 51 CB SER A 36 4.166 7.032 4.426 1.00 0.00 C ATOM 52 OG SER A 36 4.943 6.858 5.599 1.00 0.00 O ATOM 0 H SER A 36 3.761 4.564 2.970 1.00 0.00 H new ATOM 0 HA SER A 36 2.744 5.883 5.428 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.795 6.988 3.537 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.681 8.008 4.426 1.00 0.00 H new ATOM 0 HG SER A 36 4.857 5.934 5.914 1.00 0.00 H new ATOM 57 N CYS A 37 1.923 5.707 2.271 1.00 0.00 N ATOM 58 CA CYS A 37 0.781 5.524 1.389 1.00 0.00 C ATOM 59 C CYS A 37 -0.169 4.400 1.852 1.00 0.00 C ATOM 60 O CYS A 37 -1.260 4.266 1.300 1.00 0.00 O ATOM 61 CB CYS A 37 1.194 5.300 -0.089 1.00 0.00 C ATOM 62 SG CYS A 37 2.769 4.496 -0.454 1.00 0.00 S ATOM 0 H CYS A 37 2.808 5.484 1.815 1.00 0.00 H new ATOM 0 HA CYS A 37 0.233 6.464 1.448 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.408 4.712 -0.563 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.202 6.274 -0.578 1.00 0.00 H new ATOM 66 N CYS A 38 0.262 3.569 2.805 1.00 0.00 N ATOM 67 CA CYS A 38 -0.390 2.328 3.193 1.00 0.00 C ATOM 68 C CYS A 38 -0.044 1.972 4.643 1.00 0.00 C ATOM 69 O CYS A 38 1.071 2.275 5.066 1.00 0.00 O ATOM 70 CB CYS A 38 0.203 1.189 2.359 1.00 0.00 C ATOM 71 SG CYS A 38 0.323 1.399 0.577 1.00 0.00 S ATOM 0 H CYS A 38 1.108 3.755 3.344 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.464 2.452 3.057 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.206 0.989 2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.393 0.296 2.548 1.00 0.00 H new ATOM 75 N PRO A 39 -0.907 1.244 5.367 1.00 0.00 N ATOM 76 CA PRO A 39 -0.558 0.664 6.646 1.00 0.00 C ATOM 77 C PRO A 39 -0.016 -0.757 6.513 1.00 0.00 C ATOM 78 O PRO A 39 -0.264 -1.485 5.553 1.00 0.00 O ATOM 79 CB PRO A 39 -1.882 0.540 7.392 1.00 0.00 C ATOM 80 CG PRO A 39 -2.864 0.230 6.274 1.00 0.00 C ATOM 81 CD PRO A 39 -2.320 1.033 5.103 1.00 0.00 C ATOM 0 HA PRO A 39 0.201 1.279 7.130 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -1.854 -0.254 8.139 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.140 1.461 7.915 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -2.897 -0.836 6.051 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -3.879 0.533 6.533 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.463 0.496 4.165 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.843 1.985 5.009 1.00 0.00 H new ATOM 86 N ALA A 40 0.602 -1.190 7.605 1.00 0.00 N ATOM 87 CA ALA A 40 1.004 -2.541 7.939 1.00 0.00 C ATOM 88 C ALA A 40 0.129 -3.727 7.482 1.00 0.00 C ATOM 89 O ALA A 40 0.652 -4.837 7.331 1.00 0.00 O ATOM 90 CB ALA A 40 1.060 -2.524 9.474 1.00 0.00 C ATOM 0 H ALA A 40 0.856 -0.537 8.347 1.00 0.00 H new ATOM 0 HA ALA A 40 1.929 -2.741 7.398 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.357 -3.507 9.838 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.786 -1.780 9.803 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.077 -2.272 9.871 1.00 0.00 H new ATOM 96 N GLU A 41 -1.182 -3.528 7.313 1.00 0.00 N ATOM 97 CA GLU A 41 -2.158 -4.570 7.022 1.00 0.00 C ATOM 98 C GLU A 41 -2.470 -4.635 5.524 1.00 0.00 C ATOM 99 O GLU A 41 -3.144 -5.558 5.069 1.00 0.00 O ATOM 100 CB GLU A 41 -3.418 -4.318 7.862 1.00 0.00 C ATOM 101 CG GLU A 41 -4.031 -2.927 7.628 1.00 0.00 C ATOM 102 CD GLU A 41 -5.317 -2.725 8.416 1.00 0.00 C ATOM 103 OE1 GLU A 41 -5.234 -2.834 9.658 1.00 0.00 O ATOM 104 OE2 GLU A 41 -6.345 -2.455 7.761 1.00 0.00 O ATOM 0 H GLU A 41 -1.603 -2.601 7.379 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.746 -5.543 7.291 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.162 -5.080 7.628 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.171 -4.427 8.918 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -3.309 -2.161 7.912 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.234 -2.795 6.565 1.00 0.00 H new ATOM 109 N CYS A 42 -1.963 -3.662 4.755 1.00 0.00 N ATOM 110 CA CYS A 42 -2.117 -3.539 3.322 1.00 0.00 C ATOM 111 C CYS A 42 -1.843 -4.812 2.515 1.00 0.00 C ATOM 112 O CYS A 42 -0.767 -4.984 1.952 1.00 0.00 O ATOM 113 CB CYS A 42 -1.268 -2.353 2.864 1.00 0.00 C ATOM 114 SG CYS A 42 -1.538 -2.142 1.094 1.00 0.00 S ATOM 0 H CYS A 42 -1.406 -2.904 5.150 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.173 -3.363 3.116 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.549 -1.449 3.405 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.213 -2.534 3.072 1.00 0.00 H new ATOM 118 N GLU A 43 -2.857 -5.656 2.392 1.00 0.00 N ATOM 119 CA GLU A 43 -3.018 -6.802 1.503 1.00 0.00 C ATOM 120 C GLU A 43 -1.976 -6.937 0.382 1.00 0.00 C ATOM 121 O GLU A 43 -1.394 -7.999 0.174 1.00 0.00 O ATOM 122 CB GLU A 43 -4.401 -6.708 0.823 1.00 0.00 C ATOM 123 CG GLU A 43 -5.526 -5.883 1.475 1.00 0.00 C ATOM 124 CD GLU A 43 -6.402 -5.233 0.404 1.00 0.00 C ATOM 125 OE1 GLU A 43 -7.087 -5.982 -0.321 1.00 0.00 O ATOM 126 OE2 GLU A 43 -6.279 -3.998 0.226 1.00 0.00 O ATOM 0 H GLU A 43 -3.683 -5.542 2.980 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.895 -7.673 2.147 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.243 -6.306 -0.178 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.773 -7.726 0.703 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.135 -6.526 2.111 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.096 -5.115 2.117 1.00 0.00 H new ATOM 131 N LYS A 44 -1.821 -5.876 -0.412 1.00 0.00 N ATOM 132 CA LYS A 44 -1.015 -5.863 -1.617 1.00 0.00 C ATOM 133 C LYS A 44 0.467 -5.864 -1.270 1.00 0.00 C ATOM 134 O LYS A 44 1.288 -6.506 -1.922 1.00 0.00 O ATOM 135 CB LYS A 44 -1.404 -4.610 -2.379 1.00 0.00 C ATOM 136 CG LYS A 44 -2.846 -4.780 -2.852 1.00 0.00 C ATOM 137 CD LYS A 44 -3.885 -3.965 -2.082 1.00 0.00 C ATOM 138 CE LYS A 44 -5.268 -4.202 -2.698 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.203 -3.159 -2.246 1.00 0.00 N ATOM 0 H LYS A 44 -2.269 -4.980 -0.222 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.191 -6.752 -2.223 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.312 -3.731 -1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.739 -4.458 -3.229 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.900 -4.505 -3.905 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.112 -5.835 -2.783 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.887 -4.255 -1.031 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.634 -2.905 -2.119 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.198 -4.193 -3.786 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.640 -5.185 -2.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.109 -3.265 -2.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.359 -3.252 -1.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.803 -2.221 -2.451 1.00 0.00 H new ATOM 149 N CYS A 45 0.775 -5.136 -0.205 1.00 0.00 N ATOM 150 CA CYS A 45 2.079 -4.996 0.385 1.00 0.00 C ATOM 151 C CYS A 45 2.407 -6.139 1.344 1.00 0.00 C ATOM 152 O CYS A 45 3.547 -6.588 1.382 1.00 0.00 O ATOM 153 CB CYS A 45 2.077 -3.682 1.148 1.00 0.00 C ATOM 154 SG CYS A 45 2.433 -2.249 0.115 1.00 0.00 S ATOM 0 H CYS A 45 0.068 -4.597 0.294 1.00 0.00 H new ATOM 0 HA CYS A 45 2.835 -5.017 -0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.104 -3.547 1.620 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.815 -3.735 1.949 1.00 0.00 H new ATOM 158 N ALA A 46 1.426 -6.625 2.103 1.00 0.00 N ATOM 159 CA ALA A 46 1.562 -7.794 2.966 1.00 0.00 C ATOM 160 C ALA A 46 2.265 -8.960 2.252 1.00 0.00 C ATOM 161 O ALA A 46 2.953 -9.753 2.889 1.00 0.00 O ATOM 162 CB ALA A 46 0.180 -8.201 3.483 1.00 0.00 C ATOM 0 H ALA A 46 0.496 -6.207 2.135 1.00 0.00 H new ATOM 0 HA ALA A 46 2.197 -7.531 3.812 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.276 -9.074 4.128 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.254 -7.377 4.049 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.467 -8.442 2.640 1.00 0.00 H new ATOM 168 N LYS A 47 2.084 -9.045 0.929 1.00 0.00 N ATOM 169 CA LYS A 47 2.835 -9.920 0.044 1.00 0.00 C ATOM 170 C LYS A 47 4.335 -9.564 0.021 1.00 0.00 C ATOM 171 O LYS A 47 5.146 -10.326 0.543 1.00 0.00 O ATOM 172 CB LYS A 47 2.218 -9.845 -1.357 1.00 0.00 C ATOM 173 CG LYS A 47 0.740 -10.228 -1.312 1.00 0.00 C ATOM 174 CD LYS A 47 0.115 -10.125 -2.708 1.00 0.00 C ATOM 175 CE LYS A 47 -1.395 -10.377 -2.615 1.00 0.00 C ATOM 176 NZ LYS A 47 -2.045 -10.254 -3.938 1.00 0.00 N ATOM 0 H LYS A 47 1.387 -8.486 0.437 1.00 0.00 H new ATOM 0 HA LYS A 47 2.773 -10.943 0.415 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.326 -8.836 -1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.752 -10.513 -2.032 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.633 -11.245 -0.934 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.210 -9.573 -0.621 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.304 -9.138 -3.130 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.575 -10.852 -3.378 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.575 -11.373 -2.211 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.842 -9.666 -1.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.065 -10.430 -3.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.893 -9.295 -4.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.634 -10.950 -4.593 1.00 0.00 H new ATOM 186 N ASP A 48 4.696 -8.433 -0.606 1.00 0.00 N ATOM 187 CA ASP A 48 6.082 -7.971 -0.749 1.00 0.00 C ATOM 188 C ASP A 48 6.196 -6.473 -1.088 1.00 0.00 C ATOM 189 O ASP A 48 6.926 -6.043 -1.979 1.00 0.00 O ATOM 190 CB ASP A 48 6.791 -8.869 -1.758 1.00 0.00 C ATOM 191 CG ASP A 48 8.282 -8.602 -1.821 1.00 0.00 C ATOM 192 OD1 ASP A 48 8.922 -8.517 -0.749 1.00 0.00 O ATOM 193 OD2 ASP A 48 8.807 -8.361 -2.931 1.00 0.00 O ATOM 0 H ASP A 48 4.018 -7.803 -1.035 1.00 0.00 H new ATOM 0 HA ASP A 48 6.581 -8.056 0.216 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.622 -9.913 -1.493 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.355 -8.716 -2.745 1.00 0.00 H new ATOM 197 N CYS A 49 5.447 -5.679 -0.335 1.00 0.00 N ATOM 198 CA CYS A 49 5.443 -4.203 -0.340 1.00 0.00 C ATOM 199 C CYS A 49 5.475 -3.554 -1.756 1.00 0.00 C ATOM 200 O CYS A 49 6.233 -2.621 -1.999 1.00 0.00 O ATOM 201 CB CYS A 49 6.473 -3.658 0.687 1.00 0.00 C ATOM 202 SG CYS A 49 6.382 -1.847 0.811 1.00 0.00 S ATOM 0 H CYS A 49 4.783 -6.060 0.339 1.00 0.00 H new ATOM 0 HA CYS A 49 4.465 -3.872 0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.285 -4.102 1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.479 -3.955 0.390 1.00 0.00 H new ATOM 206 N VAL A 50 4.594 -3.965 -2.684 1.00 0.00 N ATOM 207 CA VAL A 50 4.381 -3.421 -4.054 1.00 0.00 C ATOM 208 C VAL A 50 5.181 -2.175 -4.498 1.00 0.00 C ATOM 209 O VAL A 50 5.773 -2.151 -5.575 1.00 0.00 O ATOM 210 CB VAL A 50 2.908 -3.009 -4.280 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.810 -4.020 -4.595 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.402 -2.219 -3.087 1.00 0.00 C ATOM 0 H VAL A 50 3.962 -4.742 -2.491 1.00 0.00 H new ATOM 0 HA VAL A 50 4.732 -4.271 -4.639 1.00 0.00 H new ATOM 0 HB VAL A 50 3.039 -2.478 -5.223 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.859 -3.500 -4.713 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.053 -4.545 -5.519 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.732 -4.738 -3.779 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.364 -1.933 -3.254 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.469 -2.833 -2.189 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.010 -1.323 -2.960 1.00 0.00 H new ATOM 222 N CYS A 51 5.064 -1.099 -3.720 1.00 0.00 N ATOM 223 CA CYS A 51 5.508 0.256 -3.982 1.00 0.00 C ATOM 224 C CYS A 51 7.038 0.340 -3.988 1.00 0.00 C ATOM 225 O CYS A 51 7.585 1.304 -4.526 1.00 0.00 O ATOM 226 CB CYS A 51 4.956 1.178 -2.875 1.00 0.00 C ATOM 227 SG CYS A 51 3.252 0.837 -2.267 1.00 0.00 S ATOM 0 H CYS A 51 4.613 -1.168 -2.808 1.00 0.00 H new ATOM 0 HA CYS A 51 5.142 0.565 -4.961 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.635 1.127 -2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.984 2.203 -3.244 1.00 0.00 H new ATOM 231 N LYS A 52 7.693 -0.646 -3.354 1.00 0.00 N ATOM 232 CA LYS A 52 9.109 -0.745 -2.987 1.00 0.00 C ATOM 233 C LYS A 52 10.079 0.324 -3.448 1.00 0.00 C ATOM 234 O LYS A 52 10.901 0.777 -2.652 1.00 0.00 O ATOM 235 CB LYS A 52 9.679 -2.138 -3.316 1.00 0.00 C ATOM 236 CG LYS A 52 9.448 -3.181 -2.216 1.00 0.00 C ATOM 237 CD LYS A 52 10.198 -4.471 -2.567 1.00 0.00 C ATOM 238 CE LYS A 52 10.138 -5.448 -1.388 1.00 0.00 C ATOM 239 NZ LYS A 52 10.528 -6.812 -1.794 1.00 0.00 N ATOM 0 H LYS A 52 7.187 -1.480 -3.056 1.00 0.00 H new ATOM 0 HA LYS A 52 9.047 -0.562 -1.914 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.227 -2.495 -4.242 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.750 -2.048 -3.498 1.00 0.00 H new ATOM 0 HG2 LYS A 52 9.795 -2.796 -1.257 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.382 -3.385 -2.111 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.757 -4.929 -3.452 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.236 -4.244 -2.809 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.798 -5.101 -0.593 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.128 -5.464 -0.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.347 -7.472 -1.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.972 -7.099 -2.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.540 -6.827 -2.033 1.00 0.00 H new ATOM 249 N GLY A 53 10.057 0.671 -4.725 1.00 0.00 N ATOM 250 CA GLY A 53 11.024 1.625 -5.205 1.00 0.00 C ATOM 251 C GLY A 53 10.772 3.040 -4.676 1.00 0.00 C ATOM 252 O GLY A 53 11.735 3.742 -4.385 1.00 0.00 O ATOM 0 H GLY A 53 9.401 0.317 -5.422 1.00 0.00 H new ATOM 0 HA2 GLY A 53 12.023 1.304 -4.909 1.00 0.00 H new ATOM 0 HA3 GLY A 53 11.003 1.640 -6.295 1.00 0.00 H new ATOM 256 N GLY A 54 9.499 3.453 -4.556 1.00 0.00 N ATOM 257 CA GLY A 54 9.082 4.778 -4.068 1.00 0.00 C ATOM 258 C GLY A 54 10.048 5.929 -4.401 1.00 0.00 C ATOM 259 O GLY A 54 10.468 6.668 -3.514 1.00 0.00 O ATOM 0 H GLY A 54 8.709 2.857 -4.803 1.00 0.00 H new ATOM 0 HA2 GLY A 54 8.104 5.012 -4.488 1.00 0.00 H new ATOM 0 HA3 GLY A 54 8.960 4.728 -2.986 1.00 0.00 H new ATOM 263 N GLU A 55 10.412 6.046 -5.684 1.00 0.00 N ATOM 264 CA GLU A 55 11.481 6.913 -6.185 1.00 0.00 C ATOM 265 C GLU A 55 10.903 8.278 -6.566 1.00 0.00 C ATOM 266 O GLU A 55 10.445 9.028 -5.705 1.00 0.00 O ATOM 267 CB GLU A 55 12.120 6.159 -7.360 1.00 0.00 C ATOM 268 CG GLU A 55 13.390 6.806 -7.945 1.00 0.00 C ATOM 269 CD GLU A 55 14.545 6.871 -6.955 1.00 0.00 C ATOM 270 OE1 GLU A 55 15.297 5.876 -6.899 1.00 0.00 O ATOM 271 OE2 GLU A 55 14.656 7.925 -6.295 1.00 0.00 O ATOM 0 H GLU A 55 9.952 5.520 -6.427 1.00 0.00 H new ATOM 0 HA GLU A 55 12.248 7.125 -5.440 1.00 0.00 H new ATOM 0 HB2 GLU A 55 12.365 5.149 -7.032 1.00 0.00 H new ATOM 0 HB3 GLU A 55 11.381 6.065 -8.155 1.00 0.00 H new ATOM 0 HG2 GLU A 55 13.705 6.242 -8.823 1.00 0.00 H new ATOM 0 HG3 GLU A 55 13.153 7.815 -8.282 1.00 0.00 H new ATOM 276 N ALA A 56 10.761 8.562 -7.864 1.00 0.00 N ATOM 277 CA ALA A 56 9.987 9.701 -8.349 1.00 0.00 C ATOM 278 C ALA A 56 8.474 9.401 -8.271 1.00 0.00 C ATOM 279 O ALA A 56 7.714 9.767 -9.163 1.00 0.00 O ATOM 280 CB ALA A 56 10.446 10.040 -9.771 1.00 0.00 C ATOM 0 H ALA A 56 11.182 8.005 -8.607 1.00 0.00 H new ATOM 0 HA ALA A 56 10.161 10.573 -7.718 1.00 0.00 H new ATOM 0 HB1 ALA A 56 9.875 10.890 -10.145 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.506 10.292 -9.761 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.284 9.180 -10.421 1.00 0.00 H new ATOM 286 N ALA A 57 8.050 8.722 -7.197 1.00 0.00 N ATOM 287 CA ALA A 57 6.666 8.489 -6.821 1.00 0.00 C ATOM 288 C ALA A 57 6.583 8.450 -5.292 1.00 0.00 C ATOM 289 O ALA A 57 7.305 7.702 -4.633 1.00 0.00 O ATOM 290 CB ALA A 57 6.150 7.191 -7.427 1.00 0.00 C ATOM 0 H ALA A 57 8.705 8.302 -6.538 1.00 0.00 H new ATOM 0 HA ALA A 57 6.039 9.294 -7.204 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.112 7.039 -7.131 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.213 7.246 -8.514 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.755 6.357 -7.071 1.00 0.00 H new ATOM 296 N GLU A 58 5.713 9.283 -4.742 1.00 0.00 N ATOM 297 CA GLU A 58 5.630 9.597 -3.328 1.00 0.00 C ATOM 298 C GLU A 58 5.084 8.438 -2.482 1.00 0.00 C ATOM 299 O GLU A 58 3.900 8.108 -2.484 1.00 0.00 O ATOM 300 CB GLU A 58 4.811 10.865 -3.081 1.00 0.00 C ATOM 301 CG GLU A 58 4.990 11.997 -4.112 1.00 0.00 C ATOM 302 CD GLU A 58 4.041 11.901 -5.303 1.00 0.00 C ATOM 303 OE1 GLU A 58 4.328 11.064 -6.187 1.00 0.00 O ATOM 304 OE2 GLU A 58 3.047 12.658 -5.301 1.00 0.00 O ATOM 0 H GLU A 58 5.015 9.780 -5.296 1.00 0.00 H new ATOM 0 HA GLU A 58 6.656 9.772 -3.005 1.00 0.00 H new ATOM 0 HB2 GLU A 58 3.756 10.592 -3.050 1.00 0.00 H new ATOM 0 HB3 GLU A 58 5.069 11.254 -2.096 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.839 12.955 -3.615 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.017 11.985 -4.476 1.00 0.00 H new ATOM 309 N ALA A 59 5.979 7.884 -1.679 1.00 0.00 N ATOM 310 CA ALA A 59 5.682 6.912 -0.628 1.00 0.00 C ATOM 311 C ALA A 59 5.001 7.575 0.584 1.00 0.00 C ATOM 312 O ALA A 59 4.109 6.998 1.206 1.00 0.00 O ATOM 313 CB ALA A 59 6.979 6.211 -0.218 1.00 0.00 C ATOM 0 H ALA A 59 6.973 8.105 -1.741 1.00 0.00 H new ATOM 0 HA ALA A 59 4.979 6.175 -1.016 1.00 0.00 H new ATOM 0 HB1 ALA A 59 6.767 5.484 0.566 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.405 5.700 -1.081 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.690 6.949 0.154 1.00 0.00 H new ATOM 319 N GLU A 60 5.449 8.790 0.918 1.00 0.00 N ATOM 320 CA GLU A 60 5.048 9.598 2.062 1.00 0.00 C ATOM 321 C GLU A 60 3.599 10.088 2.022 1.00 0.00 C ATOM 322 O GLU A 60 2.928 10.165 3.046 1.00 0.00 O ATOM 323 CB GLU A 60 6.012 10.787 2.174 1.00 0.00 C ATOM 324 CG GLU A 60 7.467 10.342 2.401 1.00 0.00 C ATOM 325 CD GLU A 60 8.404 11.536 2.537 1.00 0.00 C ATOM 326 OE1 GLU A 60 8.612 12.202 1.502 1.00 0.00 O ATOM 327 OE2 GLU A 60 8.881 11.760 3.670 1.00 0.00 O ATOM 0 H GLU A 60 6.152 9.264 0.351 1.00 0.00 H new ATOM 0 HA GLU A 60 5.100 8.955 2.941 1.00 0.00 H new ATOM 0 HB2 GLU A 60 5.955 11.384 1.264 1.00 0.00 H new ATOM 0 HB3 GLU A 60 5.699 11.429 2.997 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.525 9.729 3.301 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.791 9.717 1.569 1.00 0.00 H new ATOM 332 N ALA A 61 3.133 10.419 0.822 1.00 0.00 N ATOM 333 CA ALA A 61 1.905 11.146 0.519 1.00 0.00 C ATOM 334 C ALA A 61 0.580 10.442 0.808 1.00 0.00 C ATOM 335 O ALA A 61 -0.361 10.579 0.029 1.00 0.00 O ATOM 336 CB ALA A 61 1.957 11.591 -0.945 1.00 0.00 C ATOM 0 H ALA A 61 3.641 10.168 -0.026 1.00 0.00 H new ATOM 0 HA ALA A 61 1.894 11.982 1.219 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.047 12.137 -1.192 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.821 12.238 -1.098 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.041 10.715 -1.589 1.00 0.00 H new ATOM 342 N GLU A 62 0.469 9.722 1.925 1.00 0.00 N ATOM 343 CA GLU A 62 -0.782 9.272 2.521 1.00 0.00 C ATOM 344 C GLU A 62 -1.531 8.187 1.739 1.00 0.00 C ATOM 345 O GLU A 62 -2.393 7.511 2.296 1.00 0.00 O ATOM 346 CB GLU A 62 -1.705 10.478 2.759 1.00 0.00 C ATOM 347 CG GLU A 62 -1.092 11.869 2.920 1.00 0.00 C ATOM 348 CD GLU A 62 -2.169 12.924 3.120 1.00 0.00 C ATOM 349 OE1 GLU A 62 -3.100 12.921 2.279 1.00 0.00 O ATOM 350 OE2 GLU A 62 -2.066 13.693 4.096 1.00 0.00 O ATOM 0 H GLU A 62 1.286 9.426 2.459 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.499 8.798 3.461 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.406 10.523 1.926 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -2.289 10.272 3.656 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.412 11.873 3.772 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.500 12.113 2.038 1.00 0.00 H new ATOM 355 N LYS A 63 -1.244 8.055 0.441 1.00 0.00 N ATOM 356 CA LYS A 63 -1.990 7.233 -0.486 1.00 0.00 C ATOM 357 C LYS A 63 -1.201 7.079 -1.794 1.00 0.00 C ATOM 358 O LYS A 63 -0.603 8.044 -2.266 1.00 0.00 O ATOM 359 CB LYS A 63 -3.359 7.903 -0.708 1.00 0.00 C ATOM 360 CG LYS A 63 -3.224 9.420 -0.977 1.00 0.00 C ATOM 361 CD LYS A 63 -4.595 10.103 -1.074 1.00 0.00 C ATOM 362 CE LYS A 63 -5.171 10.480 0.304 1.00 0.00 C ATOM 363 NZ LYS A 63 -4.747 11.828 0.759 1.00 0.00 N ATOM 0 H LYS A 63 -0.459 8.537 0.003 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.147 6.229 -0.091 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.863 7.429 -1.550 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.987 7.745 0.169 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.643 9.881 -0.178 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.672 9.578 -1.904 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -4.506 11.002 -1.684 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -5.292 9.439 -1.585 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -6.259 10.443 0.260 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.857 9.739 1.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.141 11.736 1.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -4.216 12.300 -0.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.586 12.394 0.998 1.00 0.00 H new ATOM 373 N CYS A 64 -1.172 5.868 -2.359 1.00 0.00 N ATOM 374 CA CYS A 64 -0.547 5.558 -3.650 1.00 0.00 C ATOM 375 C CYS A 64 -1.630 5.092 -4.637 1.00 0.00 C ATOM 376 O CYS A 64 -2.792 4.945 -4.259 1.00 0.00 O ATOM 377 CB CYS A 64 0.563 4.508 -3.437 1.00 0.00 C ATOM 378 SG CYS A 64 -0.193 2.870 -3.397 1.00 0.00 S ATOM 0 H CYS A 64 -1.595 5.051 -1.918 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.077 6.442 -4.080 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.298 4.566 -4.240 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.094 4.702 -2.505 1.00 0.00 H new ATOM 382 N SER A 65 -1.272 4.792 -5.884 1.00 0.00 N ATOM 383 CA SER A 65 -2.222 4.394 -6.918 1.00 0.00 C ATOM 384 C SER A 65 -1.781 3.104 -7.596 1.00 0.00 C ATOM 385 O SER A 65 -1.828 2.969 -8.817 1.00 0.00 O ATOM 386 CB SER A 65 -2.376 5.551 -7.904 1.00 0.00 C ATOM 387 OG SER A 65 -1.095 5.951 -8.366 1.00 0.00 O ATOM 0 H SER A 65 -0.305 4.819 -6.207 1.00 0.00 H new ATOM 0 HA SER A 65 -3.195 4.182 -6.475 1.00 0.00 H new ATOM 0 HB2 SER A 65 -2.999 5.246 -8.745 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.879 6.389 -7.422 1.00 0.00 H new ATOM 0 HG SER A 65 -1.193 6.692 -9.000 1.00 0.00 H new ATOM 392 N CYS A 66 -1.397 2.136 -6.760 1.00 0.00 N ATOM 393 CA CYS A 66 -1.034 0.787 -7.180 1.00 0.00 C ATOM 394 C CYS A 66 -1.801 -0.276 -6.377 1.00 0.00 C ATOM 395 O CYS A 66 -2.492 -1.122 -6.930 1.00 0.00 O ATOM 396 CB CYS A 66 0.500 0.675 -7.328 1.00 0.00 C ATOM 397 SG CYS A 66 1.534 0.136 -5.926 1.00 0.00 S ATOM 0 H CYS A 66 -1.330 2.275 -5.752 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.380 0.560 -8.188 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.693 -0.012 -8.152 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.865 1.654 -7.638 1.00 0.00 H new ATOM 401 N CYS A 67 -1.790 -0.127 -5.056 1.00 0.00 N ATOM 402 CA CYS A 67 -2.606 -0.865 -4.094 1.00 0.00 C ATOM 403 C CYS A 67 -4.112 -0.577 -4.153 1.00 0.00 C ATOM 404 O CYS A 67 -4.922 -1.392 -3.696 1.00 0.00 O ATOM 405 CB CYS A 67 -2.084 -0.533 -2.697 1.00 0.00 C ATOM 406 SG CYS A 67 -0.381 -1.053 -2.559 1.00 0.00 S ATOM 0 H CYS A 67 -1.177 0.550 -4.601 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.511 -1.921 -4.347 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.164 0.538 -2.512 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.691 -1.033 -1.942 1.00 0.00 H new ATOM 410 N GLN A 68 -4.507 0.607 -4.624 1.00 0.00 N ATOM 411 CA GLN A 68 -5.914 0.980 -4.665 1.00 0.00 C ATOM 412 C GLN A 68 -6.630 0.278 -5.825 1.00 0.00 C ATOM 413 O GLN A 68 -7.798 -0.090 -5.710 1.00 0.00 O ATOM 414 CB GLN A 68 -6.077 2.506 -4.723 1.00 0.00 C ATOM 415 CG GLN A 68 -5.656 3.170 -3.402 1.00 0.00 C ATOM 416 CD GLN A 68 -6.186 4.597 -3.291 1.00 0.00 C ATOM 417 OE1 GLN A 68 -7.330 4.815 -2.914 1.00 0.00 O ATOM 418 NE2 GLN A 68 -5.378 5.592 -3.615 1.00 0.00 N ATOM 0 H GLN A 68 -3.871 1.320 -4.981 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.387 0.643 -3.743 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -5.476 2.906 -5.540 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.116 2.754 -4.941 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -6.025 2.579 -2.564 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -4.568 3.180 -3.330 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.427 5.396 -3.928 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -5.705 6.556 -3.552 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 4.127 -1.107 1.592 1.00 0.00 CD HETATM 427 CD CD A 70 2.608 2.024 -0.166 1.00 0.00 CD HETATM 428 CD CD A 71 0.278 -0.973 -0.158 1.00 0.00 CD HETATM 429 CD CD A 72 1.083 0.724 -3.534 1.00 0.00 CD