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 32 LYS NZ :NH3+ 175:sc= 1.71 (180deg=0.961) USER MOD Set 1.2: A 36 SER OG : rot -169:sc= 1.42 USER MOD Single : A 33 SER OG : rot -158:sc= 1.13 USER MOD Single : A 44 LYS NZ :NH3+ -151:sc= 1.19 (180deg=0.99) USER MOD Single : A 47 LYS NZ :NH3+ 172:sc= 1.19 (180deg=1) USER MOD Single : A 52 LYS NZ :NH3+ -166:sc= 2.15 (180deg=1.65) USER MOD Single : A 63 LYS NZ :NH3+ -128:sc= 2.02 (180deg=-2.23) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0.756 K(o=0.76,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 9.462 -4.360 2.797 1.00 0.00 N ATOM 2 CA LYS A 32 8.791 -3.178 2.275 1.00 0.00 C ATOM 3 C LYS A 32 7.968 -3.530 1.028 1.00 0.00 C ATOM 4 O LYS A 32 8.519 -4.002 0.038 1.00 0.00 O ATOM 5 CB LYS A 32 9.842 -2.092 1.991 1.00 0.00 C ATOM 6 CG LYS A 32 9.265 -0.764 1.472 1.00 0.00 C ATOM 7 CD LYS A 32 8.179 -0.223 2.409 1.00 0.00 C ATOM 8 CE LYS A 32 7.875 1.257 2.147 1.00 0.00 C ATOM 9 NZ LYS A 32 6.663 1.646 2.891 1.00 0.00 N ATOM 0 HA LYS A 32 8.088 -2.791 3.013 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.401 -1.897 2.906 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.553 -2.475 1.259 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.065 -0.030 1.378 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.848 -0.911 0.476 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.268 -0.808 2.283 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.498 -0.349 3.444 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.719 1.874 2.457 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.731 1.427 1.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.503 2.668 2.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.844 1.126 2.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.786 1.419 3.898 1.00 0.00 H new ATOM 19 N SER A 33 6.649 -3.317 1.085 1.00 0.00 N ATOM 20 CA SER A 33 5.709 -3.662 0.022 1.00 0.00 C ATOM 21 C SER A 33 6.007 -2.947 -1.301 1.00 0.00 C ATOM 22 O SER A 33 6.490 -3.543 -2.261 1.00 0.00 O ATOM 23 CB SER A 33 4.285 -3.400 0.553 1.00 0.00 C ATOM 24 OG SER A 33 3.936 -2.034 0.690 1.00 0.00 O ATOM 0 H SER A 33 6.198 -2.889 1.894 1.00 0.00 H new ATOM 0 HA SER A 33 5.812 -4.717 -0.231 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.570 -3.876 -0.119 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.181 -3.884 1.524 1.00 0.00 H new ATOM 0 HG SER A 33 3.198 -1.947 1.329 1.00 0.00 H new ATOM 29 N CYS A 34 5.713 -1.652 -1.315 1.00 0.00 N ATOM 30 CA CYS A 34 5.927 -0.708 -2.410 1.00 0.00 C ATOM 31 C CYS A 34 5.603 0.674 -1.853 1.00 0.00 C ATOM 32 O CYS A 34 6.468 1.525 -1.653 1.00 0.00 O ATOM 33 CB CYS A 34 5.092 -1.098 -3.662 1.00 0.00 C ATOM 34 SG CYS A 34 3.458 -1.844 -3.300 1.00 0.00 S ATOM 0 H CYS A 34 5.289 -1.200 -0.505 1.00 0.00 H new ATOM 0 HA CYS A 34 6.957 -0.719 -2.766 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.941 -0.207 -4.272 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.671 -1.800 -4.262 1.00 0.00 H new ATOM 38 N CYS A 35 4.338 0.784 -1.485 1.00 0.00 N ATOM 39 CA CYS A 35 3.709 1.806 -0.690 1.00 0.00 C ATOM 40 C CYS A 35 4.085 1.717 0.794 1.00 0.00 C ATOM 41 O CYS A 35 4.869 0.868 1.220 1.00 0.00 O ATOM 42 CB CYS A 35 2.231 1.466 -0.767 1.00 0.00 C ATOM 43 SG CYS A 35 1.399 1.584 -2.354 1.00 0.00 S ATOM 0 H CYS A 35 3.659 0.078 -1.771 1.00 0.00 H new ATOM 0 HA CYS A 35 3.998 2.792 -1.053 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.108 0.445 -0.404 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.705 2.118 -0.069 1.00 0.00 H new ATOM 47 N SER A 36 3.405 2.518 1.619 1.00 0.00 N ATOM 48 CA SER A 36 3.274 2.283 3.065 1.00 0.00 C ATOM 49 C SER A 36 1.850 1.895 3.525 1.00 0.00 C ATOM 50 O SER A 36 1.692 1.343 4.609 1.00 0.00 O ATOM 51 CB SER A 36 3.829 3.486 3.839 1.00 0.00 C ATOM 52 OG SER A 36 5.199 3.683 3.531 1.00 0.00 O ATOM 0 H SER A 36 2.923 3.359 1.301 1.00 0.00 H new ATOM 0 HA SER A 36 3.872 1.402 3.295 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.261 4.382 3.588 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.710 3.323 4.910 1.00 0.00 H new ATOM 0 HG SER A 36 5.583 4.338 4.151 1.00 0.00 H new ATOM 57 N CYS A 37 0.807 2.135 2.716 1.00 0.00 N ATOM 58 CA CYS A 37 -0.608 1.919 3.082 1.00 0.00 C ATOM 59 C CYS A 37 -1.103 0.456 3.122 1.00 0.00 C ATOM 60 O CYS A 37 -2.309 0.223 3.278 1.00 0.00 O ATOM 61 CB CYS A 37 -1.552 2.784 2.217 1.00 0.00 C ATOM 62 SG CYS A 37 -1.085 3.049 0.485 1.00 0.00 S ATOM 0 H CYS A 37 0.922 2.492 1.768 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.643 2.240 4.123 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.540 2.324 2.233 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.647 3.760 2.694 1.00 0.00 H new ATOM 66 N CYS A 38 -0.218 -0.522 2.941 1.00 0.00 N ATOM 67 CA CYS A 38 -0.542 -1.905 2.634 1.00 0.00 C ATOM 68 C CYS A 38 0.733 -2.763 2.764 1.00 0.00 C ATOM 69 O CYS A 38 1.842 -2.254 2.564 1.00 0.00 O ATOM 70 CB CYS A 38 -1.227 -1.929 1.284 1.00 0.00 C ATOM 71 SG CYS A 38 -0.341 -1.011 0.022 1.00 0.00 S ATOM 0 H CYS A 38 0.787 -0.361 3.008 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.246 -2.352 3.336 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.339 -2.964 0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.231 -1.516 1.386 1.00 0.00 H new ATOM 75 N PRO A 39 0.580 -4.033 3.181 1.00 0.00 N ATOM 76 CA PRO A 39 1.507 -4.710 4.081 1.00 0.00 C ATOM 77 C PRO A 39 2.866 -5.013 3.455 1.00 0.00 C ATOM 78 O PRO A 39 3.909 -4.640 3.984 1.00 0.00 O ATOM 79 CB PRO A 39 0.780 -6.004 4.493 1.00 0.00 C ATOM 80 CG PRO A 39 -0.237 -6.265 3.381 1.00 0.00 C ATOM 81 CD PRO A 39 -0.598 -4.854 2.941 1.00 0.00 C ATOM 0 HA PRO A 39 1.749 -4.069 4.929 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.479 -6.835 4.590 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.287 -5.888 5.458 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.191 -6.849 2.566 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.106 -6.814 3.744 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.876 -4.835 1.887 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.453 -4.479 3.503 1.00 0.00 H new ATOM 86 N ALA A 40 2.818 -5.755 2.349 1.00 0.00 N ATOM 87 CA ALA A 40 3.900 -6.504 1.710 1.00 0.00 C ATOM 88 C ALA A 40 3.286 -7.501 0.727 1.00 0.00 C ATOM 89 O ALA A 40 3.705 -7.586 -0.424 1.00 0.00 O ATOM 90 CB ALA A 40 4.781 -7.210 2.741 1.00 0.00 C ATOM 0 H ALA A 40 1.945 -5.856 1.832 1.00 0.00 H new ATOM 0 HA ALA A 40 4.549 -5.813 1.172 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.574 -7.756 2.229 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.223 -6.471 3.409 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.176 -7.907 3.320 1.00 0.00 H new ATOM 96 N GLU A 41 2.217 -8.171 1.169 1.00 0.00 N ATOM 97 CA GLU A 41 1.600 -9.267 0.458 1.00 0.00 C ATOM 98 C GLU A 41 0.280 -8.836 -0.180 1.00 0.00 C ATOM 99 O GLU A 41 -0.491 -9.707 -0.580 1.00 0.00 O ATOM 100 CB GLU A 41 1.375 -10.430 1.442 1.00 0.00 C ATOM 101 CG GLU A 41 2.615 -10.776 2.285 1.00 0.00 C ATOM 102 CD GLU A 41 3.858 -11.034 1.446 1.00 0.00 C ATOM 103 OE1 GLU A 41 3.803 -11.977 0.628 1.00 0.00 O ATOM 104 OE2 GLU A 41 4.835 -10.282 1.647 1.00 0.00 O ATOM 0 H GLU A 41 1.755 -7.952 2.052 1.00 0.00 H new ATOM 0 HA GLU A 41 2.259 -9.590 -0.348 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.552 -10.175 2.110 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.069 -11.314 0.882 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.815 -9.958 2.977 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.402 -11.659 2.888 1.00 0.00 H new ATOM 109 N CYS A 42 -0.049 -7.529 -0.264 1.00 0.00 N ATOM 110 CA CYS A 42 -1.296 -7.172 -0.918 1.00 0.00 C ATOM 111 C CYS A 42 -1.401 -7.616 -2.388 1.00 0.00 C ATOM 112 O CYS A 42 -1.118 -6.880 -3.338 1.00 0.00 O ATOM 113 CB CYS A 42 -1.617 -5.701 -0.797 1.00 0.00 C ATOM 114 SG CYS A 42 -0.215 -4.735 -1.265 1.00 0.00 S ATOM 0 H CYS A 42 0.506 -6.752 0.095 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.045 -7.742 -0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.468 -5.453 -1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.905 -5.466 0.228 1.00 0.00 H new ATOM 118 N GLU A 43 -2.041 -8.760 -2.543 1.00 0.00 N ATOM 119 CA GLU A 43 -2.496 -9.419 -3.769 1.00 0.00 C ATOM 120 C GLU A 43 -3.089 -8.441 -4.783 1.00 0.00 C ATOM 121 O GLU A 43 -3.215 -8.745 -5.972 1.00 0.00 O ATOM 122 CB GLU A 43 -3.614 -10.447 -3.497 1.00 0.00 C ATOM 123 CG GLU A 43 -3.671 -11.148 -2.136 1.00 0.00 C ATOM 124 CD GLU A 43 -5.055 -11.744 -1.909 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.988 -10.917 -1.770 1.00 0.00 O ATOM 126 OE2 GLU A 43 -5.167 -12.984 -1.920 1.00 0.00 O ATOM 0 H GLU A 43 -2.285 -9.318 -1.725 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.597 -9.894 -4.162 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.568 -9.941 -3.645 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.541 -11.221 -4.261 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.917 -11.934 -2.092 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.438 -10.438 -1.343 1.00 0.00 H new ATOM 131 N LYS A 44 -3.596 -7.321 -4.269 1.00 0.00 N ATOM 132 CA LYS A 44 -4.220 -6.280 -5.028 1.00 0.00 C ATOM 133 C LYS A 44 -3.118 -5.447 -5.686 1.00 0.00 C ATOM 134 O LYS A 44 -3.082 -5.353 -6.912 1.00 0.00 O ATOM 135 CB LYS A 44 -5.161 -5.500 -4.095 1.00 0.00 C ATOM 136 CG LYS A 44 -6.220 -6.358 -3.372 1.00 0.00 C ATOM 137 CD LYS A 44 -5.664 -7.074 -2.127 1.00 0.00 C ATOM 138 CE LYS A 44 -6.754 -7.534 -1.147 1.00 0.00 C ATOM 139 NZ LYS A 44 -7.459 -8.745 -1.609 1.00 0.00 N ATOM 0 H LYS A 44 -3.574 -7.123 -3.269 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.845 -6.653 -5.840 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.560 -4.984 -3.346 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.672 -4.733 -4.677 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.055 -5.723 -3.077 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.614 -7.100 -4.066 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.083 -7.940 -2.445 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.979 -6.404 -1.608 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.303 -7.730 -0.174 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.476 -6.729 -1.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.431 -8.743 -1.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.484 -8.757 -2.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.960 -9.590 -1.265 1.00 0.00 H new ATOM 149 N CYS A 45 -2.143 -4.949 -4.909 1.00 0.00 N ATOM 150 CA CYS A 45 -1.035 -4.209 -5.533 1.00 0.00 C ATOM 151 C CYS A 45 -0.205 -5.139 -6.406 1.00 0.00 C ATOM 152 O CYS A 45 0.329 -4.678 -7.413 1.00 0.00 O ATOM 153 CB CYS A 45 -0.115 -3.508 -4.529 1.00 0.00 C ATOM 154 SG CYS A 45 -0.575 -1.807 -4.045 1.00 0.00 S ATOM 0 H CYS A 45 -2.097 -5.038 -3.894 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.502 -3.429 -6.134 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.068 -4.118 -3.627 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.891 -3.482 -4.949 1.00 0.00 H new ATOM 158 N ALA A 46 -0.149 -6.430 -6.050 1.00 0.00 N ATOM 159 CA ALA A 46 0.603 -7.422 -6.817 1.00 0.00 C ATOM 160 C ALA A 46 0.203 -7.479 -8.302 1.00 0.00 C ATOM 161 O ALA A 46 0.945 -8.027 -9.115 1.00 0.00 O ATOM 162 CB ALA A 46 0.448 -8.791 -6.152 1.00 0.00 C ATOM 0 H ALA A 46 -0.621 -6.810 -5.229 1.00 0.00 H new ATOM 0 HA ALA A 46 1.650 -7.119 -6.810 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.006 -9.536 -6.719 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.833 -8.746 -5.133 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.606 -9.067 -6.129 1.00 0.00 H new ATOM 168 N LYS A 47 -0.968 -6.938 -8.661 1.00 0.00 N ATOM 169 CA LYS A 47 -1.398 -6.786 -10.044 1.00 0.00 C ATOM 170 C LYS A 47 -0.846 -5.486 -10.646 1.00 0.00 C ATOM 171 O LYS A 47 -0.084 -5.528 -11.610 1.00 0.00 O ATOM 172 CB LYS A 47 -2.925 -6.876 -10.111 1.00 0.00 C ATOM 173 CG LYS A 47 -3.361 -8.134 -9.355 1.00 0.00 C ATOM 174 CD LYS A 47 -4.792 -8.518 -9.719 1.00 0.00 C ATOM 175 CE LYS A 47 -5.218 -9.796 -8.982 1.00 0.00 C ATOM 176 NZ LYS A 47 -5.213 -9.619 -7.512 1.00 0.00 N ATOM 0 H LYS A 47 -1.648 -6.591 -7.985 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.993 -7.595 -10.652 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.378 -5.989 -9.668 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.259 -6.920 -11.148 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.688 -8.958 -9.592 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.288 -7.962 -8.281 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.468 -7.703 -9.463 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.870 -8.671 -10.795 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.217 -10.086 -9.308 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.545 -10.610 -9.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.634 -10.456 -7.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.235 -9.502 -7.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.767 -8.775 -7.262 1.00 0.00 H new ATOM 186 N ASP A 48 -1.254 -4.337 -10.096 1.00 0.00 N ATOM 187 CA ASP A 48 -1.034 -3.031 -10.703 1.00 0.00 C ATOM 188 C ASP A 48 -0.901 -1.883 -9.675 1.00 0.00 C ATOM 189 O ASP A 48 -1.297 -0.750 -9.973 1.00 0.00 O ATOM 190 CB ASP A 48 -2.209 -2.810 -11.669 1.00 0.00 C ATOM 191 CG ASP A 48 -3.529 -2.612 -10.938 1.00 0.00 C ATOM 192 OD1 ASP A 48 -3.743 -3.295 -9.914 1.00 0.00 O ATOM 193 OD2 ASP A 48 -4.270 -1.712 -11.388 1.00 0.00 O ATOM 0 H ASP A 48 -1.751 -4.293 -9.207 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.077 -3.019 -11.225 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.006 -1.938 -12.291 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -2.292 -3.666 -12.338 1.00 0.00 H new ATOM 197 N CYS A 49 -0.353 -2.147 -8.478 1.00 0.00 N ATOM 198 CA CYS A 49 -0.178 -1.137 -7.418 1.00 0.00 C ATOM 199 C CYS A 49 -1.468 -0.320 -7.171 1.00 0.00 C ATOM 200 O CYS A 49 -1.493 0.904 -7.242 1.00 0.00 O ATOM 201 CB CYS A 49 1.143 -0.367 -7.656 1.00 0.00 C ATOM 202 SG CYS A 49 1.858 0.520 -6.218 1.00 0.00 S ATOM 0 H CYS A 49 -0.016 -3.073 -8.215 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.043 -1.603 -6.442 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.887 -1.075 -8.022 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.974 0.358 -8.452 1.00 0.00 H new ATOM 206 N VAL A 50 -2.557 -1.034 -6.853 1.00 0.00 N ATOM 207 CA VAL A 50 -3.969 -0.625 -6.757 1.00 0.00 C ATOM 208 C VAL A 50 -4.290 0.773 -6.240 1.00 0.00 C ATOM 209 O VAL A 50 -5.342 1.325 -6.557 1.00 0.00 O ATOM 210 CB VAL A 50 -4.795 -1.675 -5.964 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.058 -2.836 -6.926 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.170 -2.078 -4.644 1.00 0.00 C ATOM 0 H VAL A 50 -2.460 -2.025 -6.631 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.258 -0.576 -7.807 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.742 -1.247 -5.636 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.638 -3.606 -6.417 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.615 -2.474 -7.790 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.108 -3.256 -7.257 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.805 -2.813 -4.150 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.186 -2.511 -4.824 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -4.068 -1.200 -4.006 1.00 0.00 H new ATOM 222 N CYS A 51 -3.409 1.336 -5.430 1.00 0.00 N ATOM 223 CA CYS A 51 -3.609 2.641 -4.801 1.00 0.00 C ATOM 224 C CYS A 51 -3.160 3.779 -5.715 1.00 0.00 C ATOM 225 O CYS A 51 -3.577 4.919 -5.554 1.00 0.00 O ATOM 226 CB CYS A 51 -2.825 2.702 -3.490 1.00 0.00 C ATOM 227 SG CYS A 51 -2.525 1.061 -2.797 1.00 0.00 S ATOM 0 H CYS A 51 -2.521 0.898 -5.184 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.675 2.762 -4.608 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.872 3.202 -3.662 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -3.375 3.305 -2.767 1.00 0.00 H new ATOM 231 N LYS A 52 -2.197 3.489 -6.584 1.00 0.00 N ATOM 232 CA LYS A 52 -1.579 4.345 -7.599 1.00 0.00 C ATOM 233 C LYS A 52 -0.985 5.701 -7.179 1.00 0.00 C ATOM 234 O LYS A 52 -0.319 6.363 -7.973 1.00 0.00 O ATOM 235 CB LYS A 52 -2.474 4.401 -8.842 1.00 0.00 C ATOM 236 CG LYS A 52 -2.815 2.977 -9.307 1.00 0.00 C ATOM 237 CD LYS A 52 -3.643 3.013 -10.593 1.00 0.00 C ATOM 238 CE LYS A 52 -4.205 1.625 -10.917 1.00 0.00 C ATOM 239 NZ LYS A 52 -3.147 0.643 -11.232 1.00 0.00 N ATOM 0 H LYS A 52 -1.787 2.555 -6.599 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.641 3.841 -7.833 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.389 4.948 -8.617 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.967 4.942 -9.641 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.897 2.414 -9.475 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.369 2.457 -8.526 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.461 3.725 -10.484 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.024 3.362 -11.420 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.788 1.266 -10.069 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.888 1.702 -11.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.574 -0.199 -11.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.465 1.068 -11.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.657 0.368 -10.357 1.00 0.00 H new ATOM 249 N GLY A 53 -1.149 6.067 -5.914 1.00 0.00 N ATOM 250 CA GLY A 53 -0.486 7.173 -5.226 1.00 0.00 C ATOM 251 C GLY A 53 -0.217 6.841 -3.752 1.00 0.00 C ATOM 252 O GLY A 53 -0.280 7.717 -2.895 1.00 0.00 O ATOM 0 H GLY A 53 -1.791 5.567 -5.299 1.00 0.00 H new ATOM 0 HA2 GLY A 53 0.455 7.401 -5.726 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.106 8.067 -5.291 1.00 0.00 H new ATOM 256 N GLY A 54 0.093 5.572 -3.457 1.00 0.00 N ATOM 257 CA GLY A 54 0.323 5.076 -2.096 1.00 0.00 C ATOM 258 C GLY A 54 1.799 5.055 -1.666 1.00 0.00 C ATOM 259 O GLY A 54 2.124 4.541 -0.594 1.00 0.00 O ATOM 0 H GLY A 54 0.192 4.850 -4.170 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.237 5.697 -1.397 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -0.079 4.066 -2.018 1.00 0.00 H new ATOM 263 N GLU A 55 2.684 5.610 -2.499 1.00 0.00 N ATOM 264 CA GLU A 55 4.118 5.691 -2.259 1.00 0.00 C ATOM 265 C GLU A 55 4.480 7.080 -1.701 1.00 0.00 C ATOM 266 O GLU A 55 4.030 7.454 -0.619 1.00 0.00 O ATOM 267 CB GLU A 55 4.844 5.316 -3.566 1.00 0.00 C ATOM 268 CG GLU A 55 4.500 3.881 -4.013 1.00 0.00 C ATOM 269 CD GLU A 55 5.205 3.452 -5.296 1.00 0.00 C ATOM 270 OE1 GLU A 55 5.681 4.356 -6.019 1.00 0.00 O ATOM 271 OE2 GLU A 55 5.239 2.226 -5.533 1.00 0.00 O ATOM 0 H GLU A 55 2.407 6.028 -3.387 1.00 0.00 H new ATOM 0 HA GLU A 55 4.445 4.984 -1.496 1.00 0.00 H new ATOM 0 HB2 GLU A 55 4.567 6.019 -4.352 1.00 0.00 H new ATOM 0 HB3 GLU A 55 5.921 5.405 -3.424 1.00 0.00 H new ATOM 0 HG2 GLU A 55 4.765 3.188 -3.214 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.422 3.804 -4.158 1.00 0.00 H new ATOM 276 N ALA A 56 5.270 7.873 -2.433 1.00 0.00 N ATOM 277 CA ALA A 56 5.739 9.184 -1.985 1.00 0.00 C ATOM 278 C ALA A 56 4.637 10.260 -2.035 1.00 0.00 C ATOM 279 O ALA A 56 4.713 11.197 -2.826 1.00 0.00 O ATOM 280 CB ALA A 56 6.965 9.572 -2.821 1.00 0.00 C ATOM 0 H ALA A 56 5.604 7.618 -3.362 1.00 0.00 H new ATOM 0 HA ALA A 56 6.020 9.119 -0.934 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.329 10.548 -2.501 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.750 8.828 -2.683 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.688 9.616 -3.874 1.00 0.00 H new ATOM 286 N ALA A 57 3.619 10.132 -1.176 1.00 0.00 N ATOM 287 CA ALA A 57 2.519 11.093 -1.063 1.00 0.00 C ATOM 288 C ALA A 57 1.970 11.182 0.371 1.00 0.00 C ATOM 289 O ALA A 57 2.175 12.188 1.046 1.00 0.00 O ATOM 290 CB ALA A 57 1.429 10.737 -2.080 1.00 0.00 C ATOM 0 H ALA A 57 3.536 9.346 -0.531 1.00 0.00 H new ATOM 0 HA ALA A 57 2.899 12.088 -1.293 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.609 11.450 -1.999 1.00 0.00 H new ATOM 0 HB2 ALA A 57 1.845 10.775 -3.087 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.058 9.732 -1.879 1.00 0.00 H new ATOM 296 N GLU A 58 1.275 10.133 0.825 1.00 0.00 N ATOM 297 CA GLU A 58 0.767 9.991 2.190 1.00 0.00 C ATOM 298 C GLU A 58 1.225 8.630 2.744 1.00 0.00 C ATOM 299 O GLU A 58 2.421 8.430 2.936 1.00 0.00 O ATOM 300 CB GLU A 58 -0.755 10.201 2.164 1.00 0.00 C ATOM 301 CG GLU A 58 -1.370 10.217 3.580 1.00 0.00 C ATOM 302 CD GLU A 58 -2.540 9.253 3.736 1.00 0.00 C ATOM 303 OE1 GLU A 58 -2.301 8.057 3.463 1.00 0.00 O ATOM 304 OE2 GLU A 58 -3.628 9.720 4.128 1.00 0.00 O ATOM 0 H GLU A 58 1.045 9.336 0.232 1.00 0.00 H new ATOM 0 HA GLU A 58 1.166 10.742 2.871 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -0.981 11.142 1.662 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -1.219 9.407 1.578 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -0.599 9.963 4.307 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -1.706 11.228 3.812 1.00 0.00 H new ATOM 309 N ALA A 59 0.315 7.678 2.973 1.00 0.00 N ATOM 310 CA ALA A 59 0.580 6.250 3.134 1.00 0.00 C ATOM 311 C ALA A 59 1.168 5.846 4.495 1.00 0.00 C ATOM 312 O ALA A 59 0.852 4.774 5.011 1.00 0.00 O ATOM 313 CB ALA A 59 1.411 5.743 1.956 1.00 0.00 C ATOM 0 H ALA A 59 -0.678 7.897 3.055 1.00 0.00 H new ATOM 0 HA ALA A 59 -0.390 5.752 3.128 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.606 4.678 2.080 1.00 0.00 H new ATOM 0 HB2 ALA A 59 0.863 5.906 1.028 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.357 6.283 1.919 1.00 0.00 H new ATOM 319 N GLU A 60 1.991 6.708 5.094 1.00 0.00 N ATOM 320 CA GLU A 60 2.618 6.516 6.403 1.00 0.00 C ATOM 321 C GLU A 60 1.613 6.267 7.548 1.00 0.00 C ATOM 322 O GLU A 60 2.011 5.877 8.640 1.00 0.00 O ATOM 323 CB GLU A 60 3.518 7.725 6.711 1.00 0.00 C ATOM 324 CG GLU A 60 4.683 7.894 5.717 1.00 0.00 C ATOM 325 CD GLU A 60 5.699 6.762 5.779 1.00 0.00 C ATOM 326 OE1 GLU A 60 6.578 6.834 6.663 1.00 0.00 O ATOM 327 OE2 GLU A 60 5.587 5.847 4.935 1.00 0.00 O ATOM 0 H GLU A 60 2.250 7.595 4.663 1.00 0.00 H new ATOM 0 HA GLU A 60 3.214 5.605 6.345 1.00 0.00 H new ATOM 0 HB2 GLU A 60 2.911 8.630 6.704 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.922 7.620 7.718 1.00 0.00 H new ATOM 0 HG2 GLU A 60 4.282 7.957 4.706 1.00 0.00 H new ATOM 0 HG3 GLU A 60 5.189 8.838 5.919 1.00 0.00 H new ATOM 332 N ALA A 61 0.309 6.462 7.307 1.00 0.00 N ATOM 333 CA ALA A 61 -0.764 6.065 8.218 1.00 0.00 C ATOM 334 C ALA A 61 -1.020 4.549 8.271 1.00 0.00 C ATOM 335 O ALA A 61 -1.834 4.103 9.077 1.00 0.00 O ATOM 336 CB ALA A 61 -2.042 6.801 7.807 1.00 0.00 C ATOM 0 H ALA A 61 -0.032 6.909 6.456 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.450 6.339 9.225 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -2.856 6.518 8.475 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.878 7.877 7.869 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -2.303 6.533 6.783 1.00 0.00 H new ATOM 342 N GLU A 62 -0.353 3.769 7.415 1.00 0.00 N ATOM 343 CA GLU A 62 -0.223 2.313 7.477 1.00 0.00 C ATOM 344 C GLU A 62 -1.459 1.562 6.969 1.00 0.00 C ATOM 345 O GLU A 62 -1.594 0.358 7.184 1.00 0.00 O ATOM 346 CB GLU A 62 0.214 1.856 8.877 1.00 0.00 C ATOM 347 CG GLU A 62 1.343 2.735 9.436 1.00 0.00 C ATOM 348 CD GLU A 62 1.968 2.136 10.690 1.00 0.00 C ATOM 349 OE1 GLU A 62 1.462 2.456 11.787 1.00 0.00 O ATOM 350 OE2 GLU A 62 2.926 1.350 10.525 1.00 0.00 O ATOM 0 H GLU A 62 0.139 4.162 6.613 1.00 0.00 H new ATOM 0 HA GLU A 62 0.570 2.043 6.779 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.640 1.888 9.553 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.548 0.819 8.834 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.112 2.864 8.674 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.951 3.726 9.665 1.00 0.00 H new ATOM 355 N LYS A 63 -2.371 2.269 6.294 1.00 0.00 N ATOM 356 CA LYS A 63 -3.617 1.688 5.810 1.00 0.00 C ATOM 357 C LYS A 63 -4.271 2.501 4.691 1.00 0.00 C ATOM 358 O LYS A 63 -4.651 3.655 4.885 1.00 0.00 O ATOM 359 CB LYS A 63 -4.602 1.428 6.965 1.00 0.00 C ATOM 360 CG LYS A 63 -4.647 2.474 8.087 1.00 0.00 C ATOM 361 CD LYS A 63 -5.406 3.788 7.833 1.00 0.00 C ATOM 362 CE LYS A 63 -6.877 3.631 7.399 1.00 0.00 C ATOM 363 NZ LYS A 63 -7.044 3.642 5.928 1.00 0.00 N ATOM 0 H LYS A 63 -2.262 3.258 6.071 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.350 0.728 5.368 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.603 1.339 6.544 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.357 0.464 7.410 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.087 2.001 8.965 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.619 2.729 8.344 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.376 4.387 8.743 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.876 4.350 7.064 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -7.271 2.696 7.798 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -7.468 4.438 7.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -7.765 4.344 5.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -6.140 3.890 5.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -7.344 2.700 5.606 1.00 0.00 H new ATOM 373 N CYS A 64 -4.503 1.862 3.546 1.00 0.00 N ATOM 374 CA CYS A 64 -5.523 2.293 2.583 1.00 0.00 C ATOM 375 C CYS A 64 -6.883 1.684 2.955 1.00 0.00 C ATOM 376 O CYS A 64 -7.423 1.958 4.030 1.00 0.00 O ATOM 377 CB CYS A 64 -5.087 2.054 1.117 1.00 0.00 C ATOM 378 SG CYS A 64 -4.287 0.467 0.854 1.00 0.00 S ATOM 0 H CYS A 64 -3.990 1.029 3.256 1.00 0.00 H new ATOM 0 HA CYS A 64 -5.640 3.375 2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.962 2.122 0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -4.406 2.849 0.815 1.00 0.00 H new ATOM 382 N SER A 65 -7.424 0.846 2.076 1.00 0.00 N ATOM 383 CA SER A 65 -8.781 0.296 2.099 1.00 0.00 C ATOM 384 C SER A 65 -9.052 -0.632 0.905 1.00 0.00 C ATOM 385 O SER A 65 -9.886 -1.523 1.031 1.00 0.00 O ATOM 386 CB SER A 65 -9.840 1.405 2.127 1.00 0.00 C ATOM 387 OG SER A 65 -11.127 0.829 2.262 1.00 0.00 O ATOM 0 H SER A 65 -6.892 0.509 1.273 1.00 0.00 H new ATOM 0 HA SER A 65 -8.852 -0.289 3.016 1.00 0.00 H new ATOM 0 HB2 SER A 65 -9.646 2.086 2.956 1.00 0.00 H new ATOM 0 HB3 SER A 65 -9.788 1.994 1.212 1.00 0.00 H new ATOM 0 HG SER A 65 -11.803 1.539 2.281 1.00 0.00 H new ATOM 392 N CYS A 66 -8.380 -0.437 -0.244 1.00 0.00 N ATOM 393 CA CYS A 66 -8.490 -1.362 -1.383 1.00 0.00 C ATOM 394 C CYS A 66 -7.800 -2.678 -1.072 1.00 0.00 C ATOM 395 O CYS A 66 -8.338 -3.761 -1.284 1.00 0.00 O ATOM 396 CB CYS A 66 -7.939 -0.778 -2.697 1.00 0.00 C ATOM 397 SG CYS A 66 -6.499 0.331 -2.582 1.00 0.00 S ATOM 0 H CYS A 66 -7.756 0.353 -0.407 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.556 -1.531 -1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.673 -1.609 -3.350 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.745 -0.233 -3.188 1.00 0.00 H new ATOM 401 N CYS A 67 -6.569 -2.564 -0.593 1.00 0.00 N ATOM 402 CA CYS A 67 -5.775 -3.730 -0.285 1.00 0.00 C ATOM 403 C CYS A 67 -6.251 -4.452 0.971 1.00 0.00 C ATOM 404 O CYS A 67 -6.322 -5.674 1.017 1.00 0.00 O ATOM 405 CB CYS A 67 -4.328 -3.314 -0.150 1.00 0.00 C ATOM 406 SG CYS A 67 -3.710 -2.618 -1.659 1.00 0.00 S ATOM 0 H CYS A 67 -6.105 -1.674 -0.412 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.886 -4.442 -1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.231 -2.585 0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.724 -4.178 0.128 1.00 0.00 H new ATOM 410 N GLN A 68 -6.536 -3.679 2.014 1.00 0.00 N ATOM 411 CA GLN A 68 -7.066 -4.182 3.278 1.00 0.00 C ATOM 412 C GLN A 68 -8.106 -5.298 3.054 1.00 0.00 C ATOM 413 O GLN A 68 -9.087 -5.426 3.788 1.00 0.00 O ATOM 414 CB GLN A 68 -7.649 -3.024 4.103 1.00 0.00 C ATOM 415 CG GLN A 68 -6.617 -1.984 4.568 1.00 0.00 C ATOM 416 CD GLN A 68 -7.086 -1.303 5.853 1.00 0.00 C ATOM 417 OE1 GLN A 68 -6.941 -1.853 6.935 1.00 0.00 O ATOM 418 NE2 GLN A 68 -7.670 -0.115 5.788 1.00 0.00 N ATOM 0 H GLN A 68 -6.403 -2.668 2.005 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.245 -4.627 3.841 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -8.411 -2.520 3.508 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -8.150 -3.436 4.979 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.655 -2.468 4.736 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -6.467 -1.238 3.788 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -7.791 0.345 4.886 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -7.998 0.339 6.640 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 1.510 -0.396 -3.913 1.00 0.00 CD HETATM 427 CD CD A 70 -0.700 1.167 -1.122 1.00 0.00 CD HETATM 428 CD CD A 71 -1.202 -2.503 -1.744 1.00 0.00 CD HETATM 429 CD CD A 72 -4.275 -0.193 -1.550 1.00 0.00 CD