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 Set 1.1: A 65 SER OG : rot 9:sc= 0.483 USER MOD Set 1.2: A 68 GLN : amide:sc= 1.1 K(o=1.6,f=-0.24) USER MOD Single : A 32 LYS NZ :NH3+ 173:sc= 1.29 (180deg=1.09) USER MOD Single : A 33 SER OG : rot -55:sc= 0.156 USER MOD Single : A 36 SER OG : rot -105:sc= 1.27 USER MOD Single : A 44 LYS NZ :NH3+ 165:sc= 3.11 (180deg=2.14) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -169:sc= 0.52! (180deg=0.0302!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 3.490 -4.616 8.299 1.00 0.00 N ATOM 2 CA LYS A 32 4.880 -4.351 8.645 1.00 0.00 C ATOM 3 C LYS A 32 5.172 -2.853 8.675 1.00 0.00 C ATOM 4 O LYS A 32 6.320 -2.432 8.578 1.00 0.00 O ATOM 5 CB LYS A 32 5.794 -5.095 7.659 1.00 0.00 C ATOM 6 CG LYS A 32 5.507 -6.605 7.592 1.00 0.00 C ATOM 7 CD LYS A 32 4.266 -6.974 6.751 1.00 0.00 C ATOM 8 CE LYS A 32 3.121 -7.533 7.616 1.00 0.00 C ATOM 9 NZ LYS A 32 1.792 -7.256 7.023 1.00 0.00 N ATOM 0 HA LYS A 32 5.077 -4.720 9.652 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.674 -4.664 6.665 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.833 -4.941 7.949 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.378 -7.111 7.176 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.372 -6.984 8.605 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.917 -6.091 6.216 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.545 -7.713 6.000 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.248 -8.609 7.734 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.172 -7.094 8.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.058 -7.749 7.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.610 -6.232 7.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.774 -7.592 6.039 1.00 0.00 H new ATOM 19 N SER A 33 4.101 -2.058 8.801 1.00 0.00 N ATOM 20 CA SER A 33 4.075 -0.595 8.816 1.00 0.00 C ATOM 21 C SER A 33 4.873 -0.076 7.659 1.00 0.00 C ATOM 22 O SER A 33 5.570 0.932 7.756 1.00 0.00 O ATOM 23 CB SER A 33 4.838 -0.189 10.042 1.00 0.00 C ATOM 24 OG SER A 33 4.605 1.158 10.396 1.00 0.00 O ATOM 0 H SER A 33 3.165 -2.451 8.902 1.00 0.00 H new ATOM 0 HA SER A 33 3.050 -0.225 8.782 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.556 -0.835 10.873 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.904 -0.338 9.870 1.00 0.00 H new ATOM 0 HG SER A 33 4.802 1.736 9.630 1.00 0.00 H new ATOM 29 N CYS A 34 4.808 -0.839 6.578 1.00 0.00 N ATOM 30 CA CYS A 34 5.827 -0.746 5.578 1.00 0.00 C ATOM 31 C CYS A 34 5.873 0.584 4.810 1.00 0.00 C ATOM 32 O CYS A 34 6.768 0.778 3.991 1.00 0.00 O ATOM 33 CB CYS A 34 5.641 -1.927 4.604 1.00 0.00 C ATOM 34 SG CYS A 34 3.938 -1.941 3.963 1.00 0.00 S ATOM 0 H CYS A 34 4.069 -1.514 6.384 1.00 0.00 H new ATOM 0 HA CYS A 34 6.786 -0.788 6.095 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.348 -1.844 3.779 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.855 -2.867 5.113 1.00 0.00 H new ATOM 38 N CYS A 35 4.894 1.453 5.059 1.00 0.00 N ATOM 39 CA CYS A 35 4.587 2.622 4.229 1.00 0.00 C ATOM 40 C CYS A 35 4.039 3.839 4.984 1.00 0.00 C ATOM 41 O CYS A 35 3.991 3.870 6.210 1.00 0.00 O ATOM 42 CB CYS A 35 3.501 2.124 3.269 1.00 0.00 C ATOM 43 SG CYS A 35 4.183 1.448 1.758 1.00 0.00 S ATOM 0 H CYS A 35 4.275 1.363 5.865 1.00 0.00 H new ATOM 0 HA CYS A 35 5.508 2.975 3.765 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.902 1.362 3.767 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.830 2.948 3.025 1.00 0.00 H new ATOM 47 N SER A 36 3.596 4.824 4.188 1.00 0.00 N ATOM 48 CA SER A 36 2.776 5.968 4.607 1.00 0.00 C ATOM 49 C SER A 36 1.514 5.995 3.726 1.00 0.00 C ATOM 50 O SER A 36 0.403 6.136 4.226 1.00 0.00 O ATOM 51 CB SER A 36 3.561 7.290 4.568 1.00 0.00 C ATOM 52 OG SER A 36 3.385 8.021 5.769 1.00 0.00 O ATOM 0 H SER A 36 3.810 4.845 3.191 1.00 0.00 H new ATOM 0 HA SER A 36 2.482 5.852 5.650 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.620 7.084 4.416 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.228 7.890 3.721 1.00 0.00 H new ATOM 0 HG SER A 36 2.780 8.775 5.607 1.00 0.00 H new ATOM 57 N CYS A 37 1.666 5.742 2.410 1.00 0.00 N ATOM 58 CA CYS A 37 0.576 5.471 1.473 1.00 0.00 C ATOM 59 C CYS A 37 -0.350 4.325 1.921 1.00 0.00 C ATOM 60 O CYS A 37 -1.451 4.199 1.389 1.00 0.00 O ATOM 61 CB CYS A 37 1.076 5.231 0.022 1.00 0.00 C ATOM 62 SG CYS A 37 2.718 4.560 -0.272 1.00 0.00 S ATOM 0 H CYS A 37 2.583 5.722 1.964 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.020 6.384 1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.363 4.561 -0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.019 6.186 -0.501 1.00 0.00 H new ATOM 66 N CYS A 38 0.114 3.482 2.846 1.00 0.00 N ATOM 67 CA CYS A 38 -0.497 2.225 3.228 1.00 0.00 C ATOM 68 C CYS A 38 -0.153 1.889 4.681 1.00 0.00 C ATOM 69 O CYS A 38 0.970 2.181 5.089 1.00 0.00 O ATOM 70 CB CYS A 38 0.175 1.125 2.407 1.00 0.00 C ATOM 71 SG CYS A 38 0.346 1.383 0.641 1.00 0.00 S ATOM 0 H CYS A 38 0.968 3.675 3.369 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.575 2.296 3.081 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.171 0.961 2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.388 0.204 2.558 1.00 0.00 H new ATOM 75 N PRO A 39 -1.018 1.193 5.431 1.00 0.00 N ATOM 76 CA PRO A 39 -0.637 0.634 6.709 1.00 0.00 C ATOM 77 C PRO A 39 -0.051 -0.767 6.554 1.00 0.00 C ATOM 78 O PRO A 39 -0.278 -1.483 5.579 1.00 0.00 O ATOM 79 CB PRO A 39 -1.948 0.464 7.469 1.00 0.00 C ATOM 80 CG PRO A 39 -2.936 0.135 6.361 1.00 0.00 C ATOM 81 CD PRO A 39 -2.429 0.958 5.186 1.00 0.00 C ATOM 0 HA PRO A 39 0.100 1.274 7.194 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -1.887 -0.335 8.208 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.227 1.372 8.004 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -2.944 -0.931 6.132 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -3.955 0.410 6.635 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.577 0.426 4.246 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.972 1.900 5.108 1.00 0.00 H new ATOM 86 N ALA A 40 0.587 -1.199 7.633 1.00 0.00 N ATOM 87 CA ALA A 40 1.019 -2.550 7.929 1.00 0.00 C ATOM 88 C ALA A 40 0.156 -3.728 7.432 1.00 0.00 C ATOM 89 O ALA A 40 0.699 -4.809 7.178 1.00 0.00 O ATOM 90 CB ALA A 40 1.071 -2.580 9.462 1.00 0.00 C ATOM 0 H ALA A 40 0.835 -0.555 8.385 1.00 0.00 H new ATOM 0 HA ALA A 40 1.953 -2.719 7.393 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.390 -3.567 9.796 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.779 -1.831 9.817 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.081 -2.363 9.864 1.00 0.00 H new ATOM 96 N GLU A 41 -1.165 -3.560 7.336 1.00 0.00 N ATOM 97 CA GLU A 41 -2.118 -4.617 7.028 1.00 0.00 C ATOM 98 C GLU A 41 -2.435 -4.658 5.530 1.00 0.00 C ATOM 99 O GLU A 41 -3.114 -5.571 5.065 1.00 0.00 O ATOM 100 CB GLU A 41 -3.378 -4.416 7.882 1.00 0.00 C ATOM 101 CG GLU A 41 -4.022 -3.031 7.686 1.00 0.00 C ATOM 102 CD GLU A 41 -5.324 -2.851 8.457 1.00 0.00 C ATOM 103 OE1 GLU A 41 -5.624 -3.722 9.302 1.00 0.00 O ATOM 104 OE2 GLU A 41 -5.980 -1.824 8.189 1.00 0.00 O ATOM 0 H GLU A 41 -1.610 -2.653 7.476 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.683 -5.586 7.273 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.106 -5.188 7.633 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.122 -4.546 8.934 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -3.315 -2.263 7.999 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.213 -2.875 6.624 1.00 0.00 H new ATOM 109 N CYS A 42 -1.924 -3.680 4.769 1.00 0.00 N ATOM 110 CA CYS A 42 -2.092 -3.544 3.340 1.00 0.00 C ATOM 111 C CYS A 42 -1.825 -4.818 2.529 1.00 0.00 C ATOM 112 O CYS A 42 -0.743 -5.006 1.983 1.00 0.00 O ATOM 113 CB CYS A 42 -1.242 -2.364 2.863 1.00 0.00 C ATOM 114 SG CYS A 42 -1.443 -2.201 1.071 1.00 0.00 S ATOM 0 H CYS A 42 -1.356 -2.932 5.166 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.149 -3.352 3.155 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.551 -1.447 3.364 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.194 -2.526 3.114 1.00 0.00 H new ATOM 118 N GLU A 43 -2.854 -5.641 2.382 1.00 0.00 N ATOM 119 CA GLU A 43 -3.017 -6.778 1.481 1.00 0.00 C ATOM 120 C GLU A 43 -2.005 -6.872 0.333 1.00 0.00 C ATOM 121 O GLU A 43 -1.443 -7.928 0.056 1.00 0.00 O ATOM 122 CB GLU A 43 -4.417 -6.697 0.837 1.00 0.00 C ATOM 123 CG GLU A 43 -5.546 -5.925 1.543 1.00 0.00 C ATOM 124 CD GLU A 43 -6.522 -5.347 0.518 1.00 0.00 C ATOM 125 OE1 GLU A 43 -7.207 -6.153 -0.141 1.00 0.00 O ATOM 126 OE2 GLU A 43 -6.487 -4.108 0.325 1.00 0.00 O ATOM 0 H GLU A 43 -3.689 -5.515 2.954 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.862 -7.657 2.107 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.293 -6.257 -0.153 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.766 -7.719 0.690 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.077 -6.589 2.225 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.123 -5.121 2.145 1.00 0.00 H new ATOM 131 N LYS A 44 -1.854 -5.774 -0.406 1.00 0.00 N ATOM 132 CA LYS A 44 -1.082 -5.697 -1.627 1.00 0.00 C ATOM 133 C LYS A 44 0.408 -5.695 -1.305 1.00 0.00 C ATOM 134 O LYS A 44 1.216 -6.315 -1.989 1.00 0.00 O ATOM 135 CB LYS A 44 -1.531 -4.430 -2.332 1.00 0.00 C ATOM 136 CG LYS A 44 -3.014 -4.586 -2.691 1.00 0.00 C ATOM 137 CD LYS A 44 -3.967 -3.726 -1.854 1.00 0.00 C ATOM 138 CE LYS A 44 -5.361 -3.688 -2.493 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.198 -2.663 -1.841 1.00 0.00 N ATOM 0 H LYS A 44 -2.286 -4.885 -0.154 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.245 -6.557 -2.276 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.384 -3.563 -1.688 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.937 -4.263 -3.231 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.148 -4.335 -3.743 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.294 -5.633 -2.575 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.035 -4.128 -0.843 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.572 -2.714 -1.769 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.274 -3.472 -3.558 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.836 -4.665 -2.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.032 -2.469 -2.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.506 -3.007 -0.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.647 -1.789 -1.722 1.00 0.00 H new ATOM 149 N CYS A 45 0.747 -5.008 -0.220 1.00 0.00 N ATOM 150 CA CYS A 45 2.070 -4.922 0.347 1.00 0.00 C ATOM 151 C CYS A 45 2.398 -6.119 1.240 1.00 0.00 C ATOM 152 O CYS A 45 3.541 -6.557 1.261 1.00 0.00 O ATOM 153 CB CYS A 45 2.129 -3.635 1.150 1.00 0.00 C ATOM 154 SG CYS A 45 2.538 -2.200 0.131 1.00 0.00 S ATOM 0 H CYS A 45 0.062 -4.470 0.310 1.00 0.00 H new ATOM 0 HA CYS A 45 2.809 -4.928 -0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.167 -3.469 1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.872 -3.738 1.941 1.00 0.00 H new ATOM 158 N ALA A 46 1.416 -6.683 1.941 1.00 0.00 N ATOM 159 CA ALA A 46 1.569 -7.952 2.646 1.00 0.00 C ATOM 160 C ALA A 46 2.219 -9.020 1.751 1.00 0.00 C ATOM 161 O ALA A 46 2.897 -9.913 2.252 1.00 0.00 O ATOM 162 CB ALA A 46 0.209 -8.406 3.182 1.00 0.00 C ATOM 0 H ALA A 46 0.488 -6.270 2.036 1.00 0.00 H new ATOM 0 HA ALA A 46 2.243 -7.808 3.490 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.323 -9.354 3.708 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.181 -7.654 3.868 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.485 -8.534 2.351 1.00 0.00 H new ATOM 168 N LYS A 47 2.015 -8.913 0.432 1.00 0.00 N ATOM 169 CA LYS A 47 2.737 -9.681 -0.566 1.00 0.00 C ATOM 170 C LYS A 47 4.231 -9.311 -0.605 1.00 0.00 C ATOM 171 O LYS A 47 5.049 -10.153 -0.240 1.00 0.00 O ATOM 172 CB LYS A 47 2.071 -9.526 -1.934 1.00 0.00 C ATOM 173 CG LYS A 47 0.597 -9.920 -1.845 1.00 0.00 C ATOM 174 CD LYS A 47 -0.096 -9.796 -3.205 1.00 0.00 C ATOM 175 CE LYS A 47 -1.594 -10.077 -3.034 1.00 0.00 C ATOM 176 NZ LYS A 47 -2.319 -9.968 -4.317 1.00 0.00 N ATOM 0 H LYS A 47 1.328 -8.275 0.030 1.00 0.00 H new ATOM 0 HA LYS A 47 2.692 -10.733 -0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.160 -8.495 -2.277 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.579 -10.151 -2.668 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.514 -10.945 -1.484 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.092 -9.284 -1.118 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.055 -8.797 -3.614 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.340 -10.500 -3.914 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.732 -11.076 -2.621 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.017 -9.374 -2.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.329 -10.164 -4.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.207 -9.007 -4.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.932 -10.656 -4.994 1.00 0.00 H new ATOM 186 N ASP A 48 4.602 -8.096 -1.060 1.00 0.00 N ATOM 187 CA ASP A 48 6.024 -7.728 -1.143 1.00 0.00 C ATOM 188 C ASP A 48 6.283 -6.215 -1.115 1.00 0.00 C ATOM 189 O ASP A 48 7.169 -5.675 -1.778 1.00 0.00 O ATOM 190 CB ASP A 48 6.622 -8.413 -2.372 1.00 0.00 C ATOM 191 CG ASP A 48 8.124 -8.217 -2.481 1.00 0.00 C ATOM 192 OD1 ASP A 48 8.804 -8.272 -1.431 1.00 0.00 O ATOM 193 OD2 ASP A 48 8.599 -7.785 -3.555 1.00 0.00 O ATOM 0 H ASP A 48 3.953 -7.372 -1.368 1.00 0.00 H new ATOM 0 HA ASP A 48 6.526 -8.083 -0.243 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.401 -9.480 -2.332 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.143 -8.022 -3.270 1.00 0.00 H new ATOM 197 N CYS A 49 5.484 -5.519 -0.323 1.00 0.00 N ATOM 198 CA CYS A 49 5.471 -4.051 -0.239 1.00 0.00 C ATOM 199 C CYS A 49 5.512 -3.402 -1.644 1.00 0.00 C ATOM 200 O CYS A 49 6.460 -2.705 -1.980 1.00 0.00 O ATOM 201 CB CYS A 49 6.551 -3.536 0.748 1.00 0.00 C ATOM 202 SG CYS A 49 6.462 -1.727 0.865 1.00 0.00 S ATOM 0 H CYS A 49 4.807 -5.961 0.298 1.00 0.00 H new ATOM 0 HA CYS A 49 4.521 -3.730 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.400 -3.981 1.731 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.541 -3.840 0.409 1.00 0.00 H new ATOM 206 N VAL A 50 4.483 -3.609 -2.479 1.00 0.00 N ATOM 207 CA VAL A 50 4.457 -3.261 -3.917 1.00 0.00 C ATOM 208 C VAL A 50 5.214 -1.991 -4.358 1.00 0.00 C ATOM 209 O VAL A 50 5.735 -1.931 -5.470 1.00 0.00 O ATOM 210 CB VAL A 50 3.013 -3.133 -4.465 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.932 -4.140 -4.066 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.397 -1.855 -3.940 1.00 0.00 C ATOM 0 H VAL A 50 3.613 -4.038 -2.165 1.00 0.00 H new ATOM 0 HA VAL A 50 4.994 -4.111 -4.338 1.00 0.00 H new ATOM 0 HB VAL A 50 3.214 -3.248 -5.530 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.993 -3.878 -4.553 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.235 -5.140 -4.375 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.797 -4.120 -2.985 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.381 -1.758 -4.321 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.375 -1.883 -2.851 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.991 -1.003 -4.269 1.00 0.00 H new ATOM 222 N CYS A 51 5.164 -0.943 -3.534 1.00 0.00 N ATOM 223 CA CYS A 51 5.611 0.408 -3.819 1.00 0.00 C ATOM 224 C CYS A 51 7.133 0.461 -3.690 1.00 0.00 C ATOM 225 O CYS A 51 7.807 1.220 -4.382 1.00 0.00 O ATOM 226 CB CYS A 51 4.989 1.360 -2.770 1.00 0.00 C ATOM 227 SG CYS A 51 3.299 0.957 -2.170 1.00 0.00 S ATOM 0 H CYS A 51 4.785 -1.028 -2.591 1.00 0.00 H new ATOM 0 HA CYS A 51 5.311 0.703 -4.825 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.655 1.394 -1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.966 2.363 -3.195 1.00 0.00 H new ATOM 231 N LYS A 52 7.629 -0.344 -2.750 1.00 0.00 N ATOM 232 CA LYS A 52 8.950 -0.398 -2.158 1.00 0.00 C ATOM 233 C LYS A 52 9.748 0.878 -2.091 1.00 0.00 C ATOM 234 O LYS A 52 10.063 1.373 -1.009 1.00 0.00 O ATOM 235 CB LYS A 52 9.802 -1.508 -2.784 1.00 0.00 C ATOM 236 CG LYS A 52 9.782 -2.831 -2.005 1.00 0.00 C ATOM 237 CD LYS A 52 10.803 -3.778 -2.658 1.00 0.00 C ATOM 238 CE LYS A 52 10.933 -5.121 -1.927 1.00 0.00 C ATOM 239 NZ LYS A 52 9.735 -5.962 -2.111 1.00 0.00 N ATOM 0 H LYS A 52 7.031 -1.061 -2.340 1.00 0.00 H new ATOM 0 HA LYS A 52 8.716 -0.614 -1.116 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.451 -1.692 -3.799 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.832 -1.160 -2.861 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.034 -2.661 -0.958 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.785 -3.271 -2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.510 -3.961 -3.692 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.777 -3.290 -2.684 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.810 -5.652 -2.296 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.092 -4.942 -0.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.776 -6.772 -1.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.883 -5.400 -1.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 9.701 -6.307 -3.091 1.00 0.00 H new ATOM 249 N GLY A 53 10.168 1.340 -3.253 1.00 0.00 N ATOM 250 CA GLY A 53 10.944 2.541 -3.249 1.00 0.00 C ATOM 251 C GLY A 53 11.531 2.914 -4.609 1.00 0.00 C ATOM 252 O GLY A 53 12.738 2.788 -4.798 1.00 0.00 O ATOM 0 H GLY A 53 9.991 0.919 -4.165 1.00 0.00 H new ATOM 0 HA2 GLY A 53 10.319 3.362 -2.898 1.00 0.00 H new ATOM 0 HA3 GLY A 53 11.758 2.431 -2.533 1.00 0.00 H new ATOM 256 N GLY A 54 10.732 3.411 -5.558 1.00 0.00 N ATOM 257 CA GLY A 54 11.219 3.764 -6.902 1.00 0.00 C ATOM 258 C GLY A 54 12.087 5.042 -6.992 1.00 0.00 C ATOM 259 O GLY A 54 11.962 5.829 -7.930 1.00 0.00 O ATOM 0 H GLY A 54 9.735 3.580 -5.421 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.799 2.926 -7.289 1.00 0.00 H new ATOM 0 HA3 GLY A 54 10.358 3.886 -7.559 1.00 0.00 H new ATOM 263 N GLU A 55 12.972 5.251 -6.016 1.00 0.00 N ATOM 264 CA GLU A 55 14.056 6.235 -5.991 1.00 0.00 C ATOM 265 C GLU A 55 13.569 7.683 -5.857 1.00 0.00 C ATOM 266 O GLU A 55 13.643 8.278 -4.785 1.00 0.00 O ATOM 267 CB GLU A 55 14.950 6.006 -7.219 1.00 0.00 C ATOM 268 CG GLU A 55 16.348 6.626 -7.062 1.00 0.00 C ATOM 269 CD GLU A 55 17.219 5.876 -6.060 1.00 0.00 C ATOM 270 OE1 GLU A 55 17.693 4.784 -6.436 1.00 0.00 O ATOM 271 OE2 GLU A 55 17.390 6.411 -4.946 1.00 0.00 O ATOM 0 H GLU A 55 12.948 4.697 -5.160 1.00 0.00 H new ATOM 0 HA GLU A 55 14.646 6.082 -5.087 1.00 0.00 H new ATOM 0 HB2 GLU A 55 15.050 4.935 -7.395 1.00 0.00 H new ATOM 0 HB3 GLU A 55 14.466 6.430 -8.099 1.00 0.00 H new ATOM 0 HG2 GLU A 55 16.846 6.638 -8.032 1.00 0.00 H new ATOM 0 HG3 GLU A 55 16.246 7.663 -6.743 1.00 0.00 H new ATOM 276 N ALA A 56 13.014 8.227 -6.941 1.00 0.00 N ATOM 277 CA ALA A 56 12.321 9.515 -6.962 1.00 0.00 C ATOM 278 C ALA A 56 10.799 9.302 -7.015 1.00 0.00 C ATOM 279 O ALA A 56 10.066 10.141 -7.530 1.00 0.00 O ATOM 280 CB ALA A 56 12.837 10.329 -8.153 1.00 0.00 C ATOM 0 H ALA A 56 13.035 7.771 -7.853 1.00 0.00 H new ATOM 0 HA ALA A 56 12.526 10.074 -6.049 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.329 11.293 -8.182 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.910 10.487 -8.048 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.639 9.787 -9.078 1.00 0.00 H new ATOM 286 N ALA A 57 10.347 8.148 -6.513 1.00 0.00 N ATOM 287 CA ALA A 57 8.958 7.704 -6.565 1.00 0.00 C ATOM 288 C ALA A 57 8.080 8.291 -5.442 1.00 0.00 C ATOM 289 O ALA A 57 7.822 9.491 -5.426 1.00 0.00 O ATOM 290 CB ALA A 57 8.972 6.172 -6.599 1.00 0.00 C ATOM 0 H ALA A 57 10.960 7.480 -6.046 1.00 0.00 H new ATOM 0 HA ALA A 57 8.482 8.087 -7.468 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.948 5.800 -6.638 1.00 0.00 H new ATOM 0 HB2 ALA A 57 9.516 5.833 -7.481 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.462 5.793 -5.702 1.00 0.00 H new ATOM 296 N GLU A 58 7.571 7.445 -4.539 1.00 0.00 N ATOM 297 CA GLU A 58 6.557 7.803 -3.556 1.00 0.00 C ATOM 298 C GLU A 58 6.525 6.762 -2.433 1.00 0.00 C ATOM 299 O GLU A 58 6.907 5.606 -2.619 1.00 0.00 O ATOM 300 CB GLU A 58 5.203 7.866 -4.273 1.00 0.00 C ATOM 301 CG GLU A 58 4.037 8.422 -3.446 1.00 0.00 C ATOM 302 CD GLU A 58 2.741 8.373 -4.250 1.00 0.00 C ATOM 303 OE1 GLU A 58 2.333 7.238 -4.586 1.00 0.00 O ATOM 304 OE2 GLU A 58 2.202 9.464 -4.529 1.00 0.00 O ATOM 0 H GLU A 58 7.864 6.470 -4.475 1.00 0.00 H new ATOM 0 HA GLU A 58 6.784 8.770 -3.108 1.00 0.00 H new ATOM 0 HB2 GLU A 58 5.315 8.479 -5.167 1.00 0.00 H new ATOM 0 HB3 GLU A 58 4.942 6.861 -4.606 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.925 7.843 -2.529 1.00 0.00 H new ATOM 0 HG3 GLU A 58 4.250 9.449 -3.151 1.00 0.00 H new ATOM 309 N ALA A 59 6.041 7.214 -1.283 1.00 0.00 N ATOM 310 CA ALA A 59 5.844 6.483 -0.035 1.00 0.00 C ATOM 311 C ALA A 59 5.105 7.394 0.956 1.00 0.00 C ATOM 312 O ALA A 59 4.159 6.975 1.628 1.00 0.00 O ATOM 313 CB ALA A 59 7.190 6.019 0.535 1.00 0.00 C ATOM 0 H ALA A 59 5.750 8.187 -1.191 1.00 0.00 H new ATOM 0 HA ALA A 59 5.245 5.591 -0.218 1.00 0.00 H new ATOM 0 HB1 ALA A 59 7.023 5.476 1.465 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.683 5.365 -0.184 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.821 6.886 0.729 1.00 0.00 H new ATOM 319 N GLU A 60 5.547 8.656 0.990 1.00 0.00 N ATOM 320 CA GLU A 60 5.212 9.718 1.928 1.00 0.00 C ATOM 321 C GLU A 60 3.961 10.534 1.567 1.00 0.00 C ATOM 322 O GLU A 60 3.609 11.461 2.290 1.00 0.00 O ATOM 323 CB GLU A 60 6.410 10.677 1.992 1.00 0.00 C ATOM 324 CG GLU A 60 7.775 9.997 2.225 1.00 0.00 C ATOM 325 CD GLU A 60 8.536 9.643 0.946 1.00 0.00 C ATOM 326 OE1 GLU A 60 7.864 9.424 -0.087 1.00 0.00 O ATOM 327 OE2 GLU A 60 9.780 9.585 1.036 1.00 0.00 O ATOM 0 H GLU A 60 6.213 8.985 0.291 1.00 0.00 H new ATOM 0 HA GLU A 60 4.989 9.234 2.879 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.456 11.241 1.060 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.238 11.397 2.792 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.396 10.657 2.831 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.619 9.086 2.803 1.00 0.00 H new ATOM 332 N ALA A 61 3.310 10.234 0.441 1.00 0.00 N ATOM 333 CA ALA A 61 2.155 10.989 -0.055 1.00 0.00 C ATOM 334 C ALA A 61 0.819 10.573 0.564 1.00 0.00 C ATOM 335 O ALA A 61 -0.218 11.178 0.289 1.00 0.00 O ATOM 336 CB ALA A 61 2.117 10.923 -1.582 1.00 0.00 C ATOM 0 H ALA A 61 3.572 9.452 -0.159 1.00 0.00 H new ATOM 0 HA ALA A 61 2.292 12.022 0.264 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.258 11.485 -1.949 1.00 0.00 H new ATOM 0 HB2 ALA A 61 3.032 11.354 -1.988 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.033 9.884 -1.899 1.00 0.00 H new ATOM 342 N GLU A 62 0.840 9.520 1.384 1.00 0.00 N ATOM 343 CA GLU A 62 -0.246 9.145 2.286 1.00 0.00 C ATOM 344 C GLU A 62 -1.464 8.575 1.550 1.00 0.00 C ATOM 345 O GLU A 62 -2.574 8.490 2.071 1.00 0.00 O ATOM 346 CB GLU A 62 -0.530 10.321 3.220 1.00 0.00 C ATOM 347 CG GLU A 62 0.766 10.954 3.739 1.00 0.00 C ATOM 348 CD GLU A 62 0.908 10.897 5.249 1.00 0.00 C ATOM 349 OE1 GLU A 62 0.411 11.835 5.907 1.00 0.00 O ATOM 350 OE2 GLU A 62 1.502 9.895 5.707 1.00 0.00 O ATOM 0 H GLU A 62 1.638 8.887 1.439 1.00 0.00 H new ATOM 0 HA GLU A 62 0.058 8.305 2.911 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.117 11.073 2.692 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.132 9.980 4.062 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.616 10.447 3.283 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.806 11.995 3.418 1.00 0.00 H new ATOM 355 N LYS A 63 -1.184 8.156 0.319 1.00 0.00 N ATOM 356 CA LYS A 63 -1.968 7.362 -0.602 1.00 0.00 C ATOM 357 C LYS A 63 -1.063 7.077 -1.800 1.00 0.00 C ATOM 358 O LYS A 63 -0.198 7.901 -2.093 1.00 0.00 O ATOM 359 CB LYS A 63 -3.210 8.144 -1.040 1.00 0.00 C ATOM 360 CG LYS A 63 -2.781 9.441 -1.752 1.00 0.00 C ATOM 361 CD LYS A 63 -3.915 10.468 -1.781 1.00 0.00 C ATOM 362 CE LYS A 63 -4.055 11.133 -0.401 1.00 0.00 C ATOM 363 NZ LYS A 63 -5.020 12.249 -0.432 1.00 0.00 N ATOM 0 H LYS A 63 -0.287 8.400 -0.101 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.311 6.435 -0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.818 7.535 -1.708 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.827 8.380 -0.173 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.916 9.867 -1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.471 9.212 -2.771 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.713 11.224 -2.540 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.851 9.982 -2.057 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -4.378 10.392 0.330 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -3.083 11.501 -0.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -5.090 12.674 0.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -4.698 12.968 -1.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.953 11.893 -0.721 1.00 0.00 H new ATOM 373 N CYS A 64 -1.219 5.926 -2.454 1.00 0.00 N ATOM 374 CA CYS A 64 -0.478 5.593 -3.670 1.00 0.00 C ATOM 375 C CYS A 64 -1.434 5.224 -4.810 1.00 0.00 C ATOM 376 O CYS A 64 -2.625 5.540 -4.760 1.00 0.00 O ATOM 377 CB CYS A 64 0.559 4.515 -3.335 1.00 0.00 C ATOM 378 SG CYS A 64 -0.234 2.965 -2.916 1.00 0.00 S ATOM 0 H CYS A 64 -1.865 5.196 -2.154 1.00 0.00 H new ATOM 0 HA CYS A 64 0.071 6.459 -4.040 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.224 4.368 -4.186 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.177 4.848 -2.501 1.00 0.00 H new ATOM 382 N SER A 65 -0.955 4.551 -5.857 1.00 0.00 N ATOM 383 CA SER A 65 -1.808 4.170 -6.981 1.00 0.00 C ATOM 384 C SER A 65 -1.401 2.838 -7.599 1.00 0.00 C ATOM 385 O SER A 65 -1.326 2.687 -8.816 1.00 0.00 O ATOM 386 CB SER A 65 -1.935 5.324 -7.985 1.00 0.00 C ATOM 387 OG SER A 65 -2.682 6.380 -7.405 1.00 0.00 O ATOM 0 H SER A 65 0.018 4.259 -5.949 1.00 0.00 H new ATOM 0 HA SER A 65 -2.813 3.989 -6.601 1.00 0.00 H new ATOM 0 HB2 SER A 65 -0.946 5.680 -8.272 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.425 4.976 -8.894 1.00 0.00 H new ATOM 0 HG SER A 65 -2.829 6.193 -6.454 1.00 0.00 H new ATOM 392 N CYS A 66 -1.184 1.866 -6.711 1.00 0.00 N ATOM 393 CA CYS A 66 -1.085 0.446 -7.041 1.00 0.00 C ATOM 394 C CYS A 66 -2.095 -0.297 -6.173 1.00 0.00 C ATOM 395 O CYS A 66 -3.085 -0.850 -6.639 1.00 0.00 O ATOM 396 CB CYS A 66 0.347 -0.121 -6.936 1.00 0.00 C ATOM 397 SG CYS A 66 1.503 0.781 -5.859 1.00 0.00 S ATOM 0 H CYS A 66 -1.069 2.052 -5.715 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.326 0.303 -8.094 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.281 -1.149 -6.580 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.773 -0.158 -7.938 1.00 0.00 H new ATOM 401 N CYS A 67 -1.885 -0.204 -4.866 1.00 0.00 N ATOM 402 CA CYS A 67 -2.648 -0.858 -3.810 1.00 0.00 C ATOM 403 C CYS A 67 -4.130 -0.479 -3.673 1.00 0.00 C ATOM 404 O CYS A 67 -4.708 -0.684 -2.602 1.00 0.00 O ATOM 405 CB CYS A 67 -1.937 -0.516 -2.508 1.00 0.00 C ATOM 406 SG CYS A 67 -0.231 -1.024 -2.558 1.00 0.00 S ATOM 0 H CYS A 67 -1.128 0.367 -4.491 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.677 -1.918 -4.063 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.995 0.558 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.441 -1.006 -1.675 1.00 0.00 H new ATOM 410 N GLN A 68 -4.773 0.056 -4.704 1.00 0.00 N ATOM 411 CA GLN A 68 -6.132 0.563 -4.579 1.00 0.00 C ATOM 412 C GLN A 68 -7.164 -0.563 -4.752 1.00 0.00 C ATOM 413 O GLN A 68 -7.411 -1.359 -3.837 1.00 0.00 O ATOM 414 CB GLN A 68 -6.355 1.722 -5.560 1.00 0.00 C ATOM 415 CG GLN A 68 -5.483 2.944 -5.207 1.00 0.00 C ATOM 416 CD GLN A 68 -5.786 4.159 -6.083 1.00 0.00 C ATOM 417 OE1 GLN A 68 -6.646 4.115 -6.953 1.00 0.00 O ATOM 418 NE2 GLN A 68 -5.092 5.269 -5.878 1.00 0.00 N ATOM 0 H GLN A 68 -4.373 0.150 -5.638 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.272 0.955 -3.572 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -6.125 1.391 -6.573 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.406 2.010 -5.550 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.640 3.207 -4.161 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -4.431 2.678 -5.314 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.377 5.297 -5.151 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -5.273 6.096 -6.447 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 4.190 -1.047 1.650 1.00 0.00 CD HETATM 427 CD CD A 70 2.628 2.081 -0.049 1.00 0.00 CD HETATM 428 CD CD A 71 0.364 -0.973 -0.141 1.00 0.00 CD HETATM 429 CD CD A 72 1.108 0.916 -3.390 1.00 0.00 CD