USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 172 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 65 SER OG : rot -32:sc= 0.585 USER MOD Set 1.2: A 68 GLN : amide:sc= 0.221 K(o=0.81,f=-2.1) USER MOD Set 2.1: A 32 LYS NZ :NH3+ 141:sc= 3.06 (180deg=0.596) USER MOD Set 2.2: A 36 SER OG : rot 32:sc= 0.905 USER MOD Single : A 33 SER OG : rot -109:sc= 0.996 USER MOD Single : A 44 LYS NZ :NH3+ 153:sc= 2.26 (180deg=0.297!) USER MOD Single : A 47 LYS NZ :NH3+ 152:sc= 0.981 (180deg=-0.308!) USER MOD Single : A 52 LYS NZ :NH3+ -137:sc= 1.98 (180deg=0.756) USER MOD Single : A 63 LYS NZ :NH3+ 148:sc= 2.03 (180deg=0.417) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 5.128 -1.839 4.266 1.00 0.00 N ATOM 2 CA LYS A 32 6.464 -1.793 3.693 1.00 0.00 C ATOM 3 C LYS A 32 6.520 -2.411 2.282 1.00 0.00 C ATOM 4 O LYS A 32 7.573 -2.825 1.802 1.00 0.00 O ATOM 5 CB LYS A 32 7.419 -2.464 4.687 1.00 0.00 C ATOM 6 CG LYS A 32 7.820 -1.539 5.848 1.00 0.00 C ATOM 7 CD LYS A 32 6.731 -1.383 6.926 1.00 0.00 C ATOM 8 CE LYS A 32 6.228 0.058 7.114 1.00 0.00 C ATOM 9 NZ LYS A 32 5.312 0.507 6.044 1.00 0.00 N ATOM 0 HA LYS A 32 6.772 -0.758 3.542 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.946 -3.360 5.089 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.317 -2.787 4.160 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.725 -1.928 6.314 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.065 -0.555 5.448 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.885 -2.020 6.666 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.123 -1.746 7.876 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.717 0.134 8.074 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.084 0.731 7.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.549 1.080 6.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.839 1.079 5.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.903 -0.322 5.567 1.00 0.00 H new ATOM 19 N SER A 33 5.371 -2.466 1.613 1.00 0.00 N ATOM 20 CA SER A 33 5.139 -3.106 0.336 1.00 0.00 C ATOM 21 C SER A 33 5.886 -2.562 -0.890 1.00 0.00 C ATOM 22 O SER A 33 6.511 -3.332 -1.619 1.00 0.00 O ATOM 23 CB SER A 33 3.617 -3.060 0.131 1.00 0.00 C ATOM 24 OG SER A 33 3.114 -1.738 0.248 1.00 0.00 O ATOM 0 H SER A 33 4.524 -2.033 1.981 1.00 0.00 H new ATOM 0 HA SER A 33 5.557 -4.111 0.396 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.370 -3.458 -0.853 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.131 -3.701 0.866 1.00 0.00 H new ATOM 0 HG SER A 33 2.600 -1.656 1.078 1.00 0.00 H new ATOM 29 N CYS A 34 5.741 -1.270 -1.177 1.00 0.00 N ATOM 30 CA CYS A 34 5.928 -0.670 -2.509 1.00 0.00 C ATOM 31 C CYS A 34 5.490 0.782 -2.421 1.00 0.00 C ATOM 32 O CYS A 34 6.231 1.712 -2.728 1.00 0.00 O ATOM 33 CB CYS A 34 5.138 -1.443 -3.596 1.00 0.00 C ATOM 34 SG CYS A 34 3.451 -1.922 -3.087 1.00 0.00 S ATOM 0 H CYS A 34 5.481 -0.583 -0.469 1.00 0.00 H new ATOM 0 HA CYS A 34 6.976 -0.726 -2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.075 -0.826 -4.492 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.694 -2.341 -3.865 1.00 0.00 H new ATOM 38 N CYS A 35 4.283 0.926 -1.895 1.00 0.00 N ATOM 39 CA CYS A 35 3.890 2.001 -1.029 1.00 0.00 C ATOM 40 C CYS A 35 4.407 1.694 0.389 1.00 0.00 C ATOM 41 O CYS A 35 5.279 0.850 0.605 1.00 0.00 O ATOM 42 CB CYS A 35 2.366 1.943 -0.964 1.00 0.00 C ATOM 43 SG CYS A 35 1.391 1.629 -2.446 1.00 0.00 S ATOM 0 H CYS A 35 3.528 0.264 -2.074 1.00 0.00 H new ATOM 0 HA CYS A 35 4.269 2.961 -1.379 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.105 1.171 -0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.027 2.894 -0.553 1.00 0.00 H new ATOM 47 N SER A 36 3.703 2.240 1.381 1.00 0.00 N ATOM 48 CA SER A 36 3.617 1.621 2.699 1.00 0.00 C ATOM 49 C SER A 36 2.191 1.469 3.270 1.00 0.00 C ATOM 50 O SER A 36 2.038 0.857 4.324 1.00 0.00 O ATOM 51 CB SER A 36 4.594 2.345 3.630 1.00 0.00 C ATOM 52 OG SER A 36 5.807 1.610 3.632 1.00 0.00 O ATOM 0 H SER A 36 3.183 3.113 1.294 1.00 0.00 H new ATOM 0 HA SER A 36 3.914 0.577 2.602 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.765 3.366 3.287 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.185 2.412 4.638 1.00 0.00 H new ATOM 0 HG SER A 36 5.939 1.195 2.754 1.00 0.00 H new ATOM 57 N CYS A 37 1.135 1.971 2.604 1.00 0.00 N ATOM 58 CA CYS A 37 -0.262 1.932 3.092 1.00 0.00 C ATOM 59 C CYS A 37 -0.932 0.543 3.102 1.00 0.00 C ATOM 60 O CYS A 37 -2.158 0.429 3.158 1.00 0.00 O ATOM 61 CB CYS A 37 -1.151 2.928 2.316 1.00 0.00 C ATOM 62 SG CYS A 37 -0.905 3.100 0.521 1.00 0.00 S ATOM 0 H CYS A 37 1.227 2.424 1.695 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.178 2.223 4.139 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.190 2.643 2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.015 3.912 2.765 1.00 0.00 H new ATOM 66 N CYS A 38 -0.150 -0.517 3.016 1.00 0.00 N ATOM 67 CA CYS A 38 -0.557 -1.864 2.696 1.00 0.00 C ATOM 68 C CYS A 38 0.699 -2.724 2.862 1.00 0.00 C ATOM 69 O CYS A 38 1.809 -2.220 2.652 1.00 0.00 O ATOM 70 CB CYS A 38 -1.183 -1.859 1.318 1.00 0.00 C ATOM 71 SG CYS A 38 -0.234 -0.961 0.078 1.00 0.00 S ATOM 0 H CYS A 38 0.855 -0.450 3.180 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.326 -2.283 3.344 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.311 -2.889 0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.179 -1.420 1.385 1.00 0.00 H new ATOM 75 N PRO A 39 0.529 -3.964 3.340 1.00 0.00 N ATOM 76 CA PRO A 39 1.472 -4.614 4.239 1.00 0.00 C ATOM 77 C PRO A 39 2.826 -4.848 3.570 1.00 0.00 C ATOM 78 O PRO A 39 3.864 -4.408 4.064 1.00 0.00 O ATOM 79 CB PRO A 39 0.771 -5.921 4.660 1.00 0.00 C ATOM 80 CG PRO A 39 -0.258 -6.200 3.554 1.00 0.00 C ATOM 81 CD PRO A 39 -0.633 -4.802 3.084 1.00 0.00 C ATOM 0 HA PRO A 39 1.712 -3.999 5.106 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.485 -6.740 4.749 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.287 -5.813 5.631 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.167 -6.798 2.748 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.122 -6.745 3.933 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.887 -4.802 2.024 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.506 -4.432 3.621 1.00 0.00 H new ATOM 86 N ALA A 40 2.750 -5.559 2.446 1.00 0.00 N ATOM 87 CA ALA A 40 3.791 -6.147 1.613 1.00 0.00 C ATOM 88 C ALA A 40 3.251 -7.375 0.871 1.00 0.00 C ATOM 89 O ALA A 40 3.705 -7.689 -0.227 1.00 0.00 O ATOM 90 CB ALA A 40 5.060 -6.425 2.401 1.00 0.00 C ATOM 0 H ALA A 40 1.832 -5.761 2.049 1.00 0.00 H new ATOM 0 HA ALA A 40 4.081 -5.420 0.854 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.809 -6.863 1.741 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.442 -5.492 2.816 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.840 -7.120 3.212 1.00 0.00 H new ATOM 96 N GLU A 41 2.196 -7.987 1.415 1.00 0.00 N ATOM 97 CA GLU A 41 1.546 -9.146 0.850 1.00 0.00 C ATOM 98 C GLU A 41 0.471 -8.752 -0.162 1.00 0.00 C ATOM 99 O GLU A 41 0.017 -9.624 -0.898 1.00 0.00 O ATOM 100 CB GLU A 41 0.930 -9.983 1.987 1.00 0.00 C ATOM 101 CG GLU A 41 1.805 -10.090 3.253 1.00 0.00 C ATOM 102 CD GLU A 41 3.251 -10.473 2.964 1.00 0.00 C ATOM 103 OE1 GLU A 41 3.460 -11.637 2.563 1.00 0.00 O ATOM 104 OE2 GLU A 41 4.111 -9.587 3.160 1.00 0.00 O ATOM 0 H GLU A 41 1.767 -7.672 2.285 1.00 0.00 H new ATOM 0 HA GLU A 41 2.291 -9.736 0.317 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.031 -9.548 2.261 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.730 -10.987 1.614 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.789 -9.135 3.778 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.369 -10.830 3.924 1.00 0.00 H new ATOM 109 N CYS A 42 -0.003 -7.488 -0.156 1.00 0.00 N ATOM 110 CA CYS A 42 -1.270 -7.157 -0.790 1.00 0.00 C ATOM 111 C CYS A 42 -1.414 -7.614 -2.253 1.00 0.00 C ATOM 112 O CYS A 42 -1.023 -6.929 -3.210 1.00 0.00 O ATOM 113 CB CYS A 42 -1.576 -5.672 -0.691 1.00 0.00 C ATOM 114 SG CYS A 42 -0.139 -4.724 -1.131 1.00 0.00 S ATOM 0 H CYS A 42 0.475 -6.698 0.278 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.000 -7.731 -0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.405 -5.418 -1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.889 -5.424 0.323 1.00 0.00 H new ATOM 118 N GLU A 43 -2.176 -8.685 -2.422 1.00 0.00 N ATOM 119 CA GLU A 43 -2.522 -9.313 -3.690 1.00 0.00 C ATOM 120 C GLU A 43 -3.031 -8.278 -4.692 1.00 0.00 C ATOM 121 O GLU A 43 -2.925 -8.437 -5.907 1.00 0.00 O ATOM 122 CB GLU A 43 -3.582 -10.403 -3.504 1.00 0.00 C ATOM 123 CG GLU A 43 -3.660 -10.951 -2.078 1.00 0.00 C ATOM 124 CD GLU A 43 -4.611 -10.136 -1.210 1.00 0.00 C ATOM 125 OE1 GLU A 43 -4.174 -9.084 -0.697 1.00 0.00 O ATOM 126 OE2 GLU A 43 -5.811 -10.480 -1.144 1.00 0.00 O ATOM 0 H GLU A 43 -2.595 -9.169 -1.628 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.612 -9.771 -4.078 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.556 -10.001 -3.783 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.369 -11.225 -4.188 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.992 -11.989 -2.105 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.666 -10.946 -1.632 1.00 0.00 H new ATOM 131 N LYS A 44 -3.632 -7.210 -4.161 1.00 0.00 N ATOM 132 CA LYS A 44 -4.240 -6.189 -4.969 1.00 0.00 C ATOM 133 C LYS A 44 -3.168 -5.326 -5.607 1.00 0.00 C ATOM 134 O LYS A 44 -3.282 -5.041 -6.801 1.00 0.00 O ATOM 135 CB LYS A 44 -5.252 -5.384 -4.152 1.00 0.00 C ATOM 136 CG LYS A 44 -6.504 -6.173 -3.746 1.00 0.00 C ATOM 137 CD LYS A 44 -6.175 -7.180 -2.645 1.00 0.00 C ATOM 138 CE LYS A 44 -7.416 -7.649 -1.876 1.00 0.00 C ATOM 139 NZ LYS A 44 -7.018 -8.184 -0.560 1.00 0.00 N ATOM 0 H LYS A 44 -3.702 -7.043 -3.157 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.802 -6.651 -5.781 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.762 -5.013 -3.252 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.558 -4.512 -4.731 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.276 -5.486 -3.399 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.908 -6.694 -4.614 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.679 -8.044 -3.086 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.469 -6.730 -1.947 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.110 -6.818 -1.746 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.940 -8.416 -2.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.804 -8.074 0.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.780 -9.192 -0.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.188 -7.664 -0.210 1.00 0.00 H new ATOM 149 N CYS A 45 -2.119 -4.962 -4.857 1.00 0.00 N ATOM 150 CA CYS A 45 -1.010 -4.244 -5.478 1.00 0.00 C ATOM 151 C CYS A 45 -0.241 -5.193 -6.389 1.00 0.00 C ATOM 152 O CYS A 45 0.182 -4.754 -7.455 1.00 0.00 O ATOM 153 CB CYS A 45 -0.093 -3.570 -4.452 1.00 0.00 C ATOM 154 SG CYS A 45 -0.528 -1.853 -3.969 1.00 0.00 S ATOM 0 H CYS A 45 -2.019 -5.146 -3.859 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.423 -3.432 -6.076 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.078 -4.184 -3.552 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.921 -3.566 -4.852 1.00 0.00 H new ATOM 158 N ALA A 46 -0.126 -6.474 -6.021 1.00 0.00 N ATOM 159 CA ALA A 46 0.654 -7.443 -6.800 1.00 0.00 C ATOM 160 C ALA A 46 0.306 -7.436 -8.303 1.00 0.00 C ATOM 161 O ALA A 46 1.164 -7.655 -9.152 1.00 0.00 O ATOM 162 CB ALA A 46 0.490 -8.840 -6.192 1.00 0.00 C ATOM 0 H ALA A 46 -0.564 -6.865 -5.187 1.00 0.00 H new ATOM 0 HA ALA A 46 1.701 -7.144 -6.743 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.069 -9.559 -6.771 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.846 -8.833 -5.162 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.562 -9.123 -6.210 1.00 0.00 H new ATOM 168 N LYS A 47 -0.963 -7.164 -8.618 1.00 0.00 N ATOM 169 CA LYS A 47 -1.457 -6.894 -9.965 1.00 0.00 C ATOM 170 C LYS A 47 -0.879 -5.623 -10.620 1.00 0.00 C ATOM 171 O LYS A 47 -0.451 -5.660 -11.772 1.00 0.00 O ATOM 172 CB LYS A 47 -2.956 -6.685 -9.867 1.00 0.00 C ATOM 173 CG LYS A 47 -3.711 -7.912 -9.356 1.00 0.00 C ATOM 174 CD LYS A 47 -5.202 -7.739 -9.651 1.00 0.00 C ATOM 175 CE LYS A 47 -5.973 -6.858 -8.649 1.00 0.00 C ATOM 176 NZ LYS A 47 -5.404 -5.500 -8.484 1.00 0.00 N ATOM 0 H LYS A 47 -1.700 -7.125 -7.914 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.156 -7.743 -10.579 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.155 -5.844 -9.203 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.342 -6.414 -10.850 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.334 -8.814 -9.839 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.551 -8.033 -8.285 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.311 -7.309 -10.647 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.667 -8.724 -9.676 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.008 -6.770 -8.979 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.988 -7.355 -7.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.159 -4.838 -8.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.676 -5.517 -7.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.977 -5.191 -9.381 1.00 0.00 H new ATOM 186 N ASP A 48 -1.017 -4.479 -9.935 1.00 0.00 N ATOM 187 CA ASP A 48 -1.074 -3.152 -10.558 1.00 0.00 C ATOM 188 C ASP A 48 -0.821 -1.964 -9.602 1.00 0.00 C ATOM 189 O ASP A 48 -1.084 -0.816 -9.961 1.00 0.00 O ATOM 190 CB ASP A 48 -2.419 -3.010 -11.309 1.00 0.00 C ATOM 191 CG ASP A 48 -3.644 -2.906 -10.408 1.00 0.00 C ATOM 192 OD1 ASP A 48 -3.932 -1.783 -9.940 1.00 0.00 O ATOM 193 OD2 ASP A 48 -4.319 -3.940 -10.218 1.00 0.00 O ATOM 0 H ASP A 48 -1.093 -4.451 -8.918 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.239 -3.097 -11.256 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.374 -2.124 -11.942 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -2.543 -3.868 -11.970 1.00 0.00 H new ATOM 197 N CYS A 49 -0.309 -2.217 -8.390 1.00 0.00 N ATOM 198 CA CYS A 49 -0.110 -1.206 -7.346 1.00 0.00 C ATOM 199 C CYS A 49 -1.378 -0.373 -7.102 1.00 0.00 C ATOM 200 O CYS A 49 -1.378 0.851 -7.169 1.00 0.00 O ATOM 201 CB CYS A 49 1.221 -0.473 -7.615 1.00 0.00 C ATOM 202 SG CYS A 49 2.043 0.315 -6.186 1.00 0.00 S ATOM 0 H CYS A 49 -0.016 -3.151 -8.103 1.00 0.00 H new ATOM 0 HA CYS A 49 0.023 -1.651 -6.360 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.918 -1.187 -8.054 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.038 0.296 -8.366 1.00 0.00 H new ATOM 206 N VAL A 50 -2.473 -1.078 -6.772 1.00 0.00 N ATOM 207 CA VAL A 50 -3.862 -0.618 -6.690 1.00 0.00 C ATOM 208 C VAL A 50 -4.053 0.858 -6.428 1.00 0.00 C ATOM 209 O VAL A 50 -4.765 1.534 -7.176 1.00 0.00 O ATOM 210 CB VAL A 50 -4.756 -1.475 -5.740 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.453 -2.508 -6.625 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.046 -2.044 -4.531 1.00 0.00 C ATOM 0 H VAL A 50 -2.399 -2.068 -6.537 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.211 -0.778 -7.710 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.495 -0.841 -5.250 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -6.095 -3.139 -6.011 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -6.057 -1.997 -7.375 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.705 -3.126 -7.121 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.751 -2.623 -3.934 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.231 -2.690 -4.858 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.644 -1.230 -3.929 1.00 0.00 H new ATOM 222 N CYS A 51 -3.392 1.319 -5.380 1.00 0.00 N ATOM 223 CA CYS A 51 -3.588 2.643 -4.790 1.00 0.00 C ATOM 224 C CYS A 51 -3.087 3.759 -5.709 1.00 0.00 C ATOM 225 O CYS A 51 -3.513 4.902 -5.601 1.00 0.00 O ATOM 226 CB CYS A 51 -2.876 2.728 -3.434 1.00 0.00 C ATOM 227 SG CYS A 51 -2.561 1.113 -2.669 1.00 0.00 S ATOM 0 H CYS A 51 -2.681 0.769 -4.897 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.660 2.782 -4.651 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.927 3.249 -3.564 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -3.479 3.330 -2.754 1.00 0.00 H new ATOM 231 N LYS A 52 -2.100 3.437 -6.537 1.00 0.00 N ATOM 232 CA LYS A 52 -1.429 4.274 -7.540 1.00 0.00 C ATOM 233 C LYS A 52 -0.798 5.603 -7.123 1.00 0.00 C ATOM 234 O LYS A 52 0.032 6.154 -7.847 1.00 0.00 O ATOM 235 CB LYS A 52 -2.258 4.350 -8.827 1.00 0.00 C ATOM 236 CG LYS A 52 -2.410 2.941 -9.407 1.00 0.00 C ATOM 237 CD LYS A 52 -3.402 2.895 -10.573 1.00 0.00 C ATOM 238 CE LYS A 52 -3.694 1.427 -10.909 1.00 0.00 C ATOM 239 NZ LYS A 52 -4.546 0.788 -9.883 1.00 0.00 N ATOM 0 H LYS A 52 -1.708 2.495 -6.527 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.506 3.724 -7.723 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.238 4.779 -8.619 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.771 5.004 -9.550 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.438 2.583 -9.746 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.743 2.262 -8.622 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.323 3.413 -10.306 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.989 3.407 -11.442 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.187 1.367 -11.879 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.755 0.880 -10.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.182 -0.163 -9.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.536 1.363 -9.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -5.521 0.714 -10.238 1.00 0.00 H new ATOM 249 N GLY A 53 -1.081 6.070 -5.920 1.00 0.00 N ATOM 250 CA GLY A 53 -0.457 7.243 -5.325 1.00 0.00 C ATOM 251 C GLY A 53 0.974 6.976 -4.839 1.00 0.00 C ATOM 252 O GLY A 53 1.329 7.307 -3.709 1.00 0.00 O ATOM 0 H GLY A 53 -1.772 5.632 -5.310 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -0.442 8.051 -6.057 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.063 7.584 -4.486 1.00 0.00 H new ATOM 256 N GLY A 54 1.827 6.428 -5.709 1.00 0.00 N ATOM 257 CA GLY A 54 3.208 6.044 -5.415 1.00 0.00 C ATOM 258 C GLY A 54 4.157 7.245 -5.464 1.00 0.00 C ATOM 259 O GLY A 54 5.218 7.191 -6.080 1.00 0.00 O ATOM 0 H GLY A 54 1.563 6.233 -6.675 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.255 5.584 -4.428 1.00 0.00 H new ATOM 0 HA3 GLY A 54 3.536 5.292 -6.133 1.00 0.00 H new ATOM 263 N GLU A 55 3.733 8.331 -4.821 1.00 0.00 N ATOM 264 CA GLU A 55 4.388 9.621 -4.756 1.00 0.00 C ATOM 265 C GLU A 55 4.614 9.967 -3.276 1.00 0.00 C ATOM 266 O GLU A 55 5.707 9.767 -2.748 1.00 0.00 O ATOM 267 CB GLU A 55 3.478 10.598 -5.512 1.00 0.00 C ATOM 268 CG GLU A 55 3.905 12.048 -5.303 1.00 0.00 C ATOM 269 CD GLU A 55 3.060 13.017 -6.119 1.00 0.00 C ATOM 270 OE1 GLU A 55 1.870 13.152 -5.764 1.00 0.00 O ATOM 271 OE2 GLU A 55 3.618 13.592 -7.077 1.00 0.00 O ATOM 0 H GLU A 55 2.858 8.324 -4.296 1.00 0.00 H new ATOM 0 HA GLU A 55 5.373 9.653 -5.222 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.497 10.363 -6.576 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.449 10.470 -5.176 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.825 12.300 -4.246 1.00 0.00 H new ATOM 0 HG3 GLU A 55 4.953 12.160 -5.579 1.00 0.00 H new ATOM 276 N ALA A 56 3.564 10.398 -2.568 1.00 0.00 N ATOM 277 CA ALA A 56 3.613 10.681 -1.133 1.00 0.00 C ATOM 278 C ALA A 56 3.565 9.390 -0.295 1.00 0.00 C ATOM 279 O ALA A 56 2.751 9.261 0.619 1.00 0.00 O ATOM 280 CB ALA A 56 2.467 11.639 -0.788 1.00 0.00 C ATOM 0 H ALA A 56 2.646 10.561 -2.982 1.00 0.00 H new ATOM 0 HA ALA A 56 4.562 11.156 -0.886 1.00 0.00 H new ATOM 0 HB1 ALA A 56 2.488 11.862 0.279 1.00 0.00 H new ATOM 0 HB2 ALA A 56 2.583 12.563 -1.354 1.00 0.00 H new ATOM 0 HB3 ALA A 56 1.515 11.174 -1.043 1.00 0.00 H new ATOM 286 N ALA A 57 4.452 8.434 -0.604 1.00 0.00 N ATOM 287 CA ALA A 57 4.521 7.119 0.033 1.00 0.00 C ATOM 288 C ALA A 57 4.549 7.218 1.566 1.00 0.00 C ATOM 289 O ALA A 57 3.906 6.426 2.255 1.00 0.00 O ATOM 290 CB ALA A 57 5.733 6.368 -0.519 1.00 0.00 C ATOM 0 H ALA A 57 5.161 8.562 -1.326 1.00 0.00 H new ATOM 0 HA ALA A 57 3.616 6.560 -0.205 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.796 5.385 -0.052 1.00 0.00 H new ATOM 0 HB2 ALA A 57 5.628 6.251 -1.598 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.640 6.932 -0.302 1.00 0.00 H new ATOM 296 N GLU A 58 5.246 8.241 2.072 1.00 0.00 N ATOM 297 CA GLU A 58 5.226 8.750 3.441 1.00 0.00 C ATOM 298 C GLU A 58 3.882 8.551 4.150 1.00 0.00 C ATOM 299 O GLU A 58 3.809 8.056 5.273 1.00 0.00 O ATOM 300 CB GLU A 58 5.620 10.240 3.478 1.00 0.00 C ATOM 301 CG GLU A 58 6.639 10.676 2.414 1.00 0.00 C ATOM 302 CD GLU A 58 7.835 9.750 2.266 1.00 0.00 C ATOM 303 OE1 GLU A 58 8.784 9.896 3.064 1.00 0.00 O ATOM 304 OE2 GLU A 58 7.746 8.907 1.346 1.00 0.00 O ATOM 0 H GLU A 58 5.888 8.774 1.486 1.00 0.00 H new ATOM 0 HA GLU A 58 5.962 8.159 3.986 1.00 0.00 H new ATOM 0 HB2 GLU A 58 4.718 10.840 3.361 1.00 0.00 H new ATOM 0 HB3 GLU A 58 6.028 10.467 4.463 1.00 0.00 H new ATOM 0 HG2 GLU A 58 6.131 10.749 1.452 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.998 11.675 2.662 1.00 0.00 H new ATOM 309 N ALA A 59 2.805 8.944 3.471 1.00 0.00 N ATOM 310 CA ALA A 59 1.442 8.941 3.993 1.00 0.00 C ATOM 311 C ALA A 59 0.808 7.539 4.042 1.00 0.00 C ATOM 312 O ALA A 59 -0.391 7.394 3.807 1.00 0.00 O ATOM 313 CB ALA A 59 0.603 9.919 3.164 1.00 0.00 C ATOM 0 H ALA A 59 2.861 9.284 2.511 1.00 0.00 H new ATOM 0 HA ALA A 59 1.473 9.265 5.033 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -0.420 9.930 3.540 1.00 0.00 H new ATOM 0 HB2 ALA A 59 1.029 10.919 3.241 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.603 9.604 2.120 1.00 0.00 H new ATOM 319 N GLU A 60 1.580 6.502 4.382 1.00 0.00 N ATOM 320 CA GLU A 60 1.076 5.155 4.571 1.00 0.00 C ATOM 321 C GLU A 60 -0.078 5.039 5.565 1.00 0.00 C ATOM 322 O GLU A 60 -1.122 4.465 5.249 1.00 0.00 O ATOM 323 CB GLU A 60 2.250 4.229 4.845 1.00 0.00 C ATOM 324 CG GLU A 60 3.214 4.611 5.981 1.00 0.00 C ATOM 325 CD GLU A 60 3.207 3.540 7.056 1.00 0.00 C ATOM 326 OE1 GLU A 60 2.226 3.567 7.824 1.00 0.00 O ATOM 327 OE2 GLU A 60 4.108 2.668 7.019 1.00 0.00 O ATOM 0 H GLU A 60 2.585 6.585 4.534 1.00 0.00 H new ATOM 0 HA GLU A 60 0.596 4.834 3.647 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.851 3.238 5.063 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.831 4.144 3.927 1.00 0.00 H new ATOM 0 HG2 GLU A 60 4.223 4.734 5.586 1.00 0.00 H new ATOM 0 HG3 GLU A 60 2.921 5.569 6.410 1.00 0.00 H new ATOM 332 N ALA A 61 0.125 5.538 6.782 1.00 0.00 N ATOM 333 CA ALA A 61 -0.817 5.387 7.879 1.00 0.00 C ATOM 334 C ALA A 61 -1.233 3.923 8.059 1.00 0.00 C ATOM 335 O ALA A 61 -2.343 3.665 8.514 1.00 0.00 O ATOM 336 CB ALA A 61 -2.033 6.285 7.626 1.00 0.00 C ATOM 0 H ALA A 61 0.961 6.065 7.033 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.335 5.694 8.807 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -2.743 6.176 8.446 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.711 7.324 7.561 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -2.511 5.995 6.691 1.00 0.00 H new ATOM 342 N GLU A 62 -0.365 2.979 7.677 1.00 0.00 N ATOM 343 CA GLU A 62 -0.469 1.528 7.780 1.00 0.00 C ATOM 344 C GLU A 62 -1.520 0.884 6.869 1.00 0.00 C ATOM 345 O GLU A 62 -1.592 -0.340 6.778 1.00 0.00 O ATOM 346 CB GLU A 62 -0.618 1.043 9.238 1.00 0.00 C ATOM 347 CG GLU A 62 -0.129 1.985 10.353 1.00 0.00 C ATOM 348 CD GLU A 62 -0.807 1.661 11.678 1.00 0.00 C ATOM 349 OE1 GLU A 62 -2.048 1.849 11.709 1.00 0.00 O ATOM 350 OE2 GLU A 62 -0.097 1.252 12.617 1.00 0.00 O ATOM 0 H GLU A 62 0.519 3.247 7.243 1.00 0.00 H new ATOM 0 HA GLU A 62 0.491 1.176 7.403 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.672 0.830 9.416 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -0.081 0.099 9.335 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.952 1.895 10.462 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.337 3.019 10.077 1.00 0.00 H new ATOM 355 N LYS A 63 -2.395 1.700 6.279 1.00 0.00 N ATOM 356 CA LYS A 63 -3.704 1.224 5.821 1.00 0.00 C ATOM 357 C LYS A 63 -4.480 2.222 4.950 1.00 0.00 C ATOM 358 O LYS A 63 -5.299 2.999 5.434 1.00 0.00 O ATOM 359 CB LYS A 63 -4.552 0.640 6.976 1.00 0.00 C ATOM 360 CG LYS A 63 -4.419 1.295 8.358 1.00 0.00 C ATOM 361 CD LYS A 63 -5.249 2.566 8.562 1.00 0.00 C ATOM 362 CE LYS A 63 -5.256 2.994 10.043 1.00 0.00 C ATOM 363 NZ LYS A 63 -3.894 3.212 10.587 1.00 0.00 N ATOM 0 H LYS A 63 -2.223 2.691 6.107 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.482 0.400 5.143 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.600 0.689 6.681 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.298 -0.415 7.079 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -4.707 0.567 9.116 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.370 1.535 8.529 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -4.843 3.371 7.950 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.271 2.394 8.225 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.835 3.912 10.148 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.760 2.230 10.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.924 3.961 11.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.547 2.331 11.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.255 3.498 9.818 1.00 0.00 H new ATOM 373 N CYS A 64 -4.298 2.092 3.632 1.00 0.00 N ATOM 374 CA CYS A 64 -5.174 2.631 2.583 1.00 0.00 C ATOM 375 C CYS A 64 -6.604 2.112 2.717 1.00 0.00 C ATOM 376 O CYS A 64 -7.570 2.757 2.334 1.00 0.00 O ATOM 377 CB CYS A 64 -4.638 2.248 1.191 1.00 0.00 C ATOM 378 SG CYS A 64 -4.380 0.482 0.974 1.00 0.00 S ATOM 0 H CYS A 64 -3.500 1.585 3.248 1.00 0.00 H new ATOM 0 HA CYS A 64 -5.183 3.715 2.699 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.338 2.599 0.433 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -3.695 2.767 1.019 1.00 0.00 H new ATOM 382 N SER A 65 -6.714 0.864 3.158 1.00 0.00 N ATOM 383 CA SER A 65 -7.959 0.130 3.357 1.00 0.00 C ATOM 384 C SER A 65 -8.539 -0.456 2.058 1.00 0.00 C ATOM 385 O SER A 65 -9.489 -1.228 2.118 1.00 0.00 O ATOM 386 CB SER A 65 -8.994 0.984 4.106 1.00 0.00 C ATOM 387 OG SER A 65 -9.879 0.168 4.853 1.00 0.00 O ATOM 0 H SER A 65 -5.894 0.307 3.399 1.00 0.00 H new ATOM 0 HA SER A 65 -7.710 -0.728 3.981 1.00 0.00 H new ATOM 0 HB2 SER A 65 -8.484 1.679 4.773 1.00 0.00 H new ATOM 0 HB3 SER A 65 -9.560 1.584 3.393 1.00 0.00 H new ATOM 0 HG SER A 65 -10.009 -0.685 4.388 1.00 0.00 H new ATOM 392 N CYS A 66 -7.953 -0.132 0.894 1.00 0.00 N ATOM 393 CA CYS A 66 -8.371 -0.621 -0.420 1.00 0.00 C ATOM 394 C CYS A 66 -7.862 -2.050 -0.650 1.00 0.00 C ATOM 395 O CYS A 66 -8.608 -2.968 -0.976 1.00 0.00 O ATOM 396 CB CYS A 66 -7.979 0.421 -1.495 1.00 0.00 C ATOM 397 SG CYS A 66 -6.500 0.067 -2.510 1.00 0.00 S ATOM 0 H CYS A 66 -7.151 0.497 0.845 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.455 -0.716 -0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.827 0.546 -2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.824 1.378 -0.996 1.00 0.00 H new ATOM 401 N CYS A 67 -6.569 -2.243 -0.396 1.00 0.00 N ATOM 402 CA CYS A 67 -5.884 -3.524 -0.463 1.00 0.00 C ATOM 403 C CYS A 67 -6.485 -4.641 0.393 1.00 0.00 C ATOM 404 O CYS A 67 -6.330 -5.816 0.085 1.00 0.00 O ATOM 405 CB CYS A 67 -4.426 -3.309 -0.091 1.00 0.00 C ATOM 406 SG CYS A 67 -3.615 -2.619 -1.505 1.00 0.00 S ATOM 0 H CYS A 67 -5.949 -1.479 -0.128 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.999 -3.877 -1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.343 -2.638 0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.960 -4.252 0.197 1.00 0.00 H new ATOM 410 N GLN A 68 -7.122 -4.299 1.499 1.00 0.00 N ATOM 411 CA GLN A 68 -7.958 -5.224 2.265 1.00 0.00 C ATOM 412 C GLN A 68 -8.897 -6.023 1.343 1.00 0.00 C ATOM 413 O GLN A 68 -8.770 -7.243 1.192 1.00 0.00 O ATOM 414 CB GLN A 68 -8.792 -4.429 3.271 1.00 0.00 C ATOM 415 CG GLN A 68 -7.946 -3.766 4.366 1.00 0.00 C ATOM 416 CD GLN A 68 -8.779 -2.846 5.251 1.00 0.00 C ATOM 417 OE1 GLN A 68 -9.941 -2.572 4.980 1.00 0.00 O ATOM 418 NE2 GLN A 68 -8.187 -2.314 6.310 1.00 0.00 N ATOM 0 H GLN A 68 -7.077 -3.362 1.900 1.00 0.00 H new ATOM 0 HA GLN A 68 -7.308 -5.929 2.783 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -9.355 -3.661 2.740 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -9.520 -5.094 3.736 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -7.480 -4.536 4.981 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -7.140 -3.194 3.906 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -7.218 -2.550 6.525 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -8.700 -1.668 6.910 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 1.568 -0.461 -3.854 1.00 0.00 CD HETATM 427 CD CD A 70 -0.639 1.202 -1.090 1.00 0.00 CD HETATM 428 CD CD A 71 -1.114 -2.494 -1.640 1.00 0.00 CD HETATM 429 CD CD A 72 -4.262 -0.216 -1.422 1.00 0.00 CD