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 Single : A 32 LYS NZ :NH3+ -154:sc= 2.2 (180deg=0.901!) USER MOD Single : A 33 SER OG : rot -74:sc= 0.878 USER MOD Single : A 36 SER OG : rot 74:sc= 1.2 USER MOD Single : A 44 LYS NZ :NH3+ 169:sc= 1.17 (180deg=1.03) USER MOD Single : A 47 LYS NZ :NH3+ 152:sc= 0.824 (180deg=-1.07!) USER MOD Single : A 52 LYS NZ :NH3+ -108:sc= 1.1 (180deg=-1.26) USER MOD Single : A 63 LYS NZ :NH3+ 156:sc= 1.98 (180deg=0.349) USER MOD Single : A 65 SER OG : rot 180:sc= 0.00857 USER MOD Single : A 68 GLN : amide:sc= -1.18! K(o=-1.2!,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 9.021 -4.202 3.240 1.00 0.00 N ATOM 2 CA LYS A 32 8.102 -3.152 2.842 1.00 0.00 C ATOM 3 C LYS A 32 7.442 -3.551 1.517 1.00 0.00 C ATOM 4 O LYS A 32 8.115 -4.096 0.643 1.00 0.00 O ATOM 5 CB LYS A 32 8.908 -1.859 2.690 1.00 0.00 C ATOM 6 CG LYS A 32 8.017 -0.618 2.558 1.00 0.00 C ATOM 7 CD LYS A 32 8.488 0.240 1.380 1.00 0.00 C ATOM 8 CE LYS A 32 7.820 1.614 1.494 1.00 0.00 C ATOM 9 NZ LYS A 32 7.920 2.415 0.258 1.00 0.00 N ATOM 0 HA LYS A 32 7.317 -3.002 3.584 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.563 -1.741 3.553 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.549 -1.936 1.812 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.980 -0.919 2.408 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.050 -0.036 3.479 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.573 0.342 1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.224 -0.234 0.435 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.769 1.479 1.748 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.278 2.166 2.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.870 3.426 0.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.825 2.214 -0.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.136 2.169 -0.379 1.00 0.00 H new ATOM 19 N SER A 33 6.137 -3.310 1.362 1.00 0.00 N ATOM 20 CA SER A 33 5.387 -3.768 0.194 1.00 0.00 C ATOM 21 C SER A 33 5.875 -3.161 -1.126 1.00 0.00 C ATOM 22 O SER A 33 6.342 -3.857 -2.027 1.00 0.00 O ATOM 23 CB SER A 33 3.885 -3.525 0.434 1.00 0.00 C ATOM 24 OG SER A 33 3.442 -2.226 0.090 1.00 0.00 O ATOM 0 H SER A 33 5.575 -2.795 2.040 1.00 0.00 H new ATOM 0 HA SER A 33 5.564 -4.837 0.079 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.315 -4.255 -0.141 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.664 -3.705 1.486 1.00 0.00 H new ATOM 0 HG SER A 33 3.749 -1.586 0.766 1.00 0.00 H new ATOM 29 N CYS A 34 5.752 -1.842 -1.209 1.00 0.00 N ATOM 30 CA CYS A 34 6.022 -1.000 -2.368 1.00 0.00 C ATOM 31 C CYS A 34 5.757 0.419 -1.891 1.00 0.00 C ATOM 32 O CYS A 34 6.672 1.232 -1.743 1.00 0.00 O ATOM 33 CB CYS A 34 5.193 -1.424 -3.610 1.00 0.00 C ATOM 34 SG CYS A 34 3.510 -1.980 -3.205 1.00 0.00 S ATOM 0 H CYS A 34 5.438 -1.293 -0.409 1.00 0.00 H new ATOM 0 HA CYS A 34 7.048 -1.095 -2.723 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.133 -0.583 -4.301 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.717 -2.226 -4.130 1.00 0.00 H new ATOM 38 N CYS A 35 4.514 0.617 -1.475 1.00 0.00 N ATOM 39 CA CYS A 35 4.116 1.570 -0.470 1.00 0.00 C ATOM 40 C CYS A 35 4.335 1.003 0.946 1.00 0.00 C ATOM 41 O CYS A 35 4.752 -0.151 1.100 1.00 0.00 O ATOM 42 CB CYS A 35 2.610 1.750 -0.595 1.00 0.00 C ATOM 43 SG CYS A 35 1.746 1.624 -2.178 1.00 0.00 S ATOM 0 H CYS A 35 3.726 0.090 -1.851 1.00 0.00 H new ATOM 0 HA CYS A 35 4.690 2.486 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.152 1.018 0.070 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.379 2.736 -0.191 1.00 0.00 H new ATOM 47 N SER A 36 3.916 1.792 1.943 1.00 0.00 N ATOM 48 CA SER A 36 3.719 1.424 3.349 1.00 0.00 C ATOM 49 C SER A 36 2.240 1.356 3.792 1.00 0.00 C ATOM 50 O SER A 36 1.963 0.800 4.851 1.00 0.00 O ATOM 51 CB SER A 36 4.469 2.410 4.254 1.00 0.00 C ATOM 52 OG SER A 36 5.820 2.528 3.857 1.00 0.00 O ATOM 0 H SER A 36 3.690 2.773 1.776 1.00 0.00 H new ATOM 0 HA SER A 36 4.116 0.414 3.447 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.987 3.387 4.213 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.418 2.072 5.289 1.00 0.00 H new ATOM 0 HG SER A 36 5.874 3.057 3.034 1.00 0.00 H new ATOM 57 N CYS A 37 1.271 1.907 3.038 1.00 0.00 N ATOM 58 CA CYS A 37 -0.168 1.840 3.401 1.00 0.00 C ATOM 59 C CYS A 37 -0.787 0.428 3.444 1.00 0.00 C ATOM 60 O CYS A 37 -1.984 0.292 3.697 1.00 0.00 O ATOM 61 CB CYS A 37 -1.058 2.775 2.548 1.00 0.00 C ATOM 62 SG CYS A 37 -0.551 3.071 0.827 1.00 0.00 S ATOM 0 H CYS A 37 1.454 2.407 2.168 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.157 2.197 4.431 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.066 2.362 2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.115 3.739 3.053 1.00 0.00 H new ATOM 66 N CYS A 38 -0.020 -0.614 3.166 1.00 0.00 N ATOM 67 CA CYS A 38 -0.472 -1.950 2.841 1.00 0.00 C ATOM 68 C CYS A 38 0.695 -2.892 3.166 1.00 0.00 C ATOM 69 O CYS A 38 1.834 -2.427 3.217 1.00 0.00 O ATOM 70 CB CYS A 38 -0.990 -1.924 1.412 1.00 0.00 C ATOM 71 SG CYS A 38 -0.021 -0.981 0.218 1.00 0.00 S ATOM 0 H CYS A 38 0.997 -0.541 3.162 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.315 -2.326 3.421 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.061 -2.952 1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.002 -1.520 1.424 1.00 0.00 H new ATOM 75 N PRO A 39 0.415 -4.161 3.505 1.00 0.00 N ATOM 76 CA PRO A 39 1.264 -4.967 4.377 1.00 0.00 C ATOM 77 C PRO A 39 2.663 -5.206 3.798 1.00 0.00 C ATOM 78 O PRO A 39 3.657 -4.653 4.263 1.00 0.00 O ATOM 79 CB PRO A 39 0.474 -6.268 4.610 1.00 0.00 C ATOM 80 CG PRO A 39 -0.543 -6.333 3.466 1.00 0.00 C ATOM 81 CD PRO A 39 -0.801 -4.871 3.146 1.00 0.00 C ATOM 0 HA PRO A 39 1.472 -4.455 5.317 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.133 -7.136 4.600 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.024 -6.257 5.579 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -0.146 -6.870 2.604 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.456 -6.846 3.768 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.033 -4.738 2.089 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.654 -4.493 3.709 1.00 0.00 H new ATOM 86 N ALA A 40 2.725 -6.072 2.790 1.00 0.00 N ATOM 87 CA ALA A 40 3.929 -6.440 2.052 1.00 0.00 C ATOM 88 C ALA A 40 3.583 -7.204 0.773 1.00 0.00 C ATOM 89 O ALA A 40 4.160 -6.961 -0.282 1.00 0.00 O ATOM 90 CB ALA A 40 4.919 -7.199 2.921 1.00 0.00 C ATOM 0 H ALA A 40 1.896 -6.560 2.449 1.00 0.00 H new ATOM 0 HA ALA A 40 4.424 -5.516 1.754 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.800 -7.453 2.332 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.214 -6.576 3.765 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.453 -8.113 3.290 1.00 0.00 H new ATOM 96 N GLU A 41 2.603 -8.099 0.873 1.00 0.00 N ATOM 97 CA GLU A 41 2.126 -8.980 -0.166 1.00 0.00 C ATOM 98 C GLU A 41 0.647 -8.698 -0.473 1.00 0.00 C ATOM 99 O GLU A 41 -0.062 -9.609 -0.898 1.00 0.00 O ATOM 100 CB GLU A 41 2.388 -10.436 0.278 1.00 0.00 C ATOM 101 CG GLU A 41 2.197 -10.723 1.787 1.00 0.00 C ATOM 102 CD GLU A 41 0.908 -10.178 2.392 1.00 0.00 C ATOM 103 OE1 GLU A 41 0.932 -8.972 2.730 1.00 0.00 O ATOM 104 OE2 GLU A 41 -0.057 -10.958 2.510 1.00 0.00 O ATOM 0 H GLU A 41 2.092 -8.229 1.746 1.00 0.00 H new ATOM 0 HA GLU A 41 2.661 -8.808 -1.100 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.725 -11.093 -0.285 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.409 -10.702 0.003 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.225 -11.802 1.942 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.042 -10.301 2.331 1.00 0.00 H new ATOM 109 N CYS A 42 0.155 -7.448 -0.337 1.00 0.00 N ATOM 110 CA CYS A 42 -1.154 -7.131 -0.903 1.00 0.00 C ATOM 111 C CYS A 42 -1.278 -7.489 -2.395 1.00 0.00 C ATOM 112 O CYS A 42 -1.012 -6.696 -3.304 1.00 0.00 O ATOM 113 CB CYS A 42 -1.541 -5.677 -0.701 1.00 0.00 C ATOM 114 SG CYS A 42 -0.173 -4.662 -1.180 1.00 0.00 S ATOM 0 H CYS A 42 0.627 -6.679 0.139 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.849 -7.761 -0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.421 -5.433 -1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.801 -5.495 0.342 1.00 0.00 H new ATOM 118 N GLU A 43 -1.898 -8.637 -2.612 1.00 0.00 N ATOM 119 CA GLU A 43 -2.377 -9.196 -3.876 1.00 0.00 C ATOM 120 C GLU A 43 -2.931 -8.101 -4.786 1.00 0.00 C ATOM 121 O GLU A 43 -2.851 -8.154 -6.013 1.00 0.00 O ATOM 122 CB GLU A 43 -3.547 -10.167 -3.624 1.00 0.00 C ATOM 123 CG GLU A 43 -3.438 -11.171 -2.467 1.00 0.00 C ATOM 124 CD GLU A 43 -4.796 -11.809 -2.200 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.702 -11.028 -1.825 1.00 0.00 O ATOM 126 OE2 GLU A 43 -4.920 -13.030 -2.410 1.00 0.00 O ATOM 0 H GLU A 43 -2.101 -9.266 -1.835 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.527 -9.698 -4.338 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.443 -9.569 -3.459 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.708 -10.735 -4.540 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.707 -11.942 -2.711 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.081 -10.666 -1.569 1.00 0.00 H new ATOM 131 N LYS A 44 -3.567 -7.116 -4.150 1.00 0.00 N ATOM 132 CA LYS A 44 -4.251 -6.055 -4.821 1.00 0.00 C ATOM 133 C LYS A 44 -3.227 -5.161 -5.510 1.00 0.00 C ATOM 134 O LYS A 44 -3.366 -4.930 -6.715 1.00 0.00 O ATOM 135 CB LYS A 44 -5.177 -5.332 -3.831 1.00 0.00 C ATOM 136 CG LYS A 44 -6.231 -6.234 -3.161 1.00 0.00 C ATOM 137 CD LYS A 44 -5.687 -6.947 -1.912 1.00 0.00 C ATOM 138 CE LYS A 44 -6.777 -7.630 -1.072 1.00 0.00 C ATOM 139 NZ LYS A 44 -7.212 -8.920 -1.645 1.00 0.00 N ATOM 0 H LYS A 44 -3.611 -7.049 -3.133 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.903 -6.430 -5.609 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.567 -4.870 -3.055 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.689 -4.526 -4.356 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.096 -5.632 -2.884 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.577 -6.978 -3.879 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.955 -7.694 -2.220 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.161 -6.223 -1.290 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.402 -7.794 -0.062 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.637 -6.965 -0.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.804 -9.424 -0.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.761 -8.748 -2.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.378 -9.498 -1.873 1.00 0.00 H new ATOM 149 N CYS A 45 -2.171 -4.750 -4.790 1.00 0.00 N ATOM 150 CA CYS A 45 -1.086 -3.984 -5.417 1.00 0.00 C ATOM 151 C CYS A 45 -0.267 -4.887 -6.328 1.00 0.00 C ATOM 152 O CYS A 45 0.218 -4.397 -7.344 1.00 0.00 O ATOM 153 CB CYS A 45 -0.141 -3.328 -4.400 1.00 0.00 C ATOM 154 SG CYS A 45 -0.498 -1.617 -3.847 1.00 0.00 S ATOM 0 H CYS A 45 -2.047 -4.931 -3.794 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.566 -3.188 -5.985 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.115 -3.963 -3.515 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.862 -3.335 -4.827 1.00 0.00 H new ATOM 158 N ALA A 46 -0.126 -6.170 -5.977 1.00 0.00 N ATOM 159 CA ALA A 46 0.742 -7.091 -6.717 1.00 0.00 C ATOM 160 C ALA A 46 0.447 -7.079 -8.226 1.00 0.00 C ATOM 161 O ALA A 46 1.341 -7.228 -9.053 1.00 0.00 O ATOM 162 CB ALA A 46 0.616 -8.500 -6.133 1.00 0.00 C ATOM 0 H ALA A 46 -0.604 -6.595 -5.182 1.00 0.00 H new ATOM 0 HA ALA A 46 1.772 -6.753 -6.604 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.262 -9.182 -6.685 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.914 -8.487 -5.084 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.418 -8.836 -6.213 1.00 0.00 H new ATOM 168 N LYS A 47 -0.828 -6.875 -8.563 1.00 0.00 N ATOM 169 CA LYS A 47 -1.293 -6.549 -9.902 1.00 0.00 C ATOM 170 C LYS A 47 -0.878 -5.136 -10.370 1.00 0.00 C ATOM 171 O LYS A 47 -0.152 -4.999 -11.353 1.00 0.00 O ATOM 172 CB LYS A 47 -2.803 -6.630 -9.891 1.00 0.00 C ATOM 173 CG LYS A 47 -3.339 -7.999 -9.483 1.00 0.00 C ATOM 174 CD LYS A 47 -4.850 -7.985 -9.699 1.00 0.00 C ATOM 175 CE LYS A 47 -5.672 -7.338 -8.566 1.00 0.00 C ATOM 176 NZ LYS A 47 -5.387 -5.897 -8.355 1.00 0.00 N ATOM 0 H LYS A 47 -1.587 -6.936 -7.884 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.838 -7.256 -10.596 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.194 -5.877 -9.206 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.179 -6.383 -10.884 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.874 -8.785 -10.078 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.103 -8.207 -8.439 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.063 -7.456 -10.628 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.191 -9.012 -9.832 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.733 -7.459 -8.787 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.477 -7.875 -7.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.231 -5.430 -7.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.595 -5.794 -7.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.135 -5.456 -9.263 1.00 0.00 H new ATOM 186 N ASP A 48 -1.425 -4.090 -9.721 1.00 0.00 N ATOM 187 CA ASP A 48 -1.571 -2.753 -10.300 1.00 0.00 C ATOM 188 C ASP A 48 -1.104 -1.593 -9.399 1.00 0.00 C ATOM 189 O ASP A 48 -1.436 -0.440 -9.692 1.00 0.00 O ATOM 190 CB ASP A 48 -3.049 -2.509 -10.694 1.00 0.00 C ATOM 191 CG ASP A 48 -3.895 -3.736 -10.981 1.00 0.00 C ATOM 192 OD1 ASP A 48 -3.799 -4.254 -12.108 1.00 0.00 O ATOM 193 OD2 ASP A 48 -4.665 -4.110 -10.065 1.00 0.00 O ATOM 0 H ASP A 48 -1.781 -4.157 -8.767 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.911 -2.750 -11.168 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.526 -1.948 -9.890 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.064 -1.872 -11.579 1.00 0.00 H new ATOM 197 N CYS A 49 -0.436 -1.866 -8.273 1.00 0.00 N ATOM 198 CA CYS A 49 -0.179 -0.881 -7.205 1.00 0.00 C ATOM 199 C CYS A 49 -1.439 -0.026 -6.889 1.00 0.00 C ATOM 200 O CYS A 49 -1.445 1.205 -6.925 1.00 0.00 O ATOM 201 CB CYS A 49 1.178 -0.186 -7.474 1.00 0.00 C ATOM 202 SG CYS A 49 2.050 0.559 -6.047 1.00 0.00 S ATOM 0 H CYS A 49 -0.051 -2.789 -8.071 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.028 -1.346 -6.231 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.845 -0.918 -7.930 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.013 0.598 -8.213 1.00 0.00 H new ATOM 206 N VAL A 50 -2.542 -0.730 -6.573 1.00 0.00 N ATOM 207 CA VAL A 50 -3.949 -0.313 -6.386 1.00 0.00 C ATOM 208 C VAL A 50 -4.219 1.070 -5.812 1.00 0.00 C ATOM 209 O VAL A 50 -5.277 1.644 -6.062 1.00 0.00 O ATOM 210 CB VAL A 50 -4.755 -1.370 -5.578 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.134 -2.461 -6.581 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.041 -1.861 -4.337 1.00 0.00 C ATOM 0 H VAL A 50 -2.458 -1.735 -6.423 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.291 -0.243 -7.418 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.656 -0.935 -5.146 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.705 -3.239 -6.074 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.738 -2.028 -7.378 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.229 -2.895 -7.006 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.664 -2.595 -3.826 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.095 -2.322 -4.620 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.850 -1.020 -3.670 1.00 0.00 H new ATOM 222 N CYS A 51 -3.284 1.590 -5.037 1.00 0.00 N ATOM 223 CA CYS A 51 -3.422 2.871 -4.359 1.00 0.00 C ATOM 224 C CYS A 51 -3.243 4.030 -5.337 1.00 0.00 C ATOM 225 O CYS A 51 -3.817 5.093 -5.139 1.00 0.00 O ATOM 226 CB CYS A 51 -2.429 2.928 -3.197 1.00 0.00 C ATOM 227 SG CYS A 51 -2.188 1.278 -2.481 1.00 0.00 S ATOM 0 H CYS A 51 -2.392 1.128 -4.857 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.429 2.969 -3.954 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.474 3.322 -3.546 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -2.795 3.612 -2.432 1.00 0.00 H new ATOM 231 N LYS A 52 -2.424 3.825 -6.371 1.00 0.00 N ATOM 232 CA LYS A 52 -2.135 4.785 -7.443 1.00 0.00 C ATOM 233 C LYS A 52 -2.068 6.269 -7.035 1.00 0.00 C ATOM 234 O LYS A 52 -2.439 7.148 -7.811 1.00 0.00 O ATOM 235 CB LYS A 52 -3.110 4.564 -8.609 1.00 0.00 C ATOM 236 CG LYS A 52 -2.951 3.183 -9.248 1.00 0.00 C ATOM 237 CD LYS A 52 -3.949 3.083 -10.410 1.00 0.00 C ATOM 238 CE LYS A 52 -3.720 1.844 -11.281 1.00 0.00 C ATOM 239 NZ LYS A 52 -3.722 0.609 -10.477 1.00 0.00 N ATOM 0 H LYS A 52 -1.921 2.946 -6.491 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.111 4.570 -7.750 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -4.133 4.680 -8.251 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.948 5.332 -9.365 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.931 3.044 -9.608 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.140 2.399 -8.514 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.963 3.059 -10.011 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.870 3.977 -11.029 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.498 1.785 -12.042 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.768 1.937 -11.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.753 0.236 -10.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.078 0.817 -9.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.336 -0.099 -10.929 1.00 0.00 H new ATOM 249 N GLY A 53 -1.501 6.571 -5.864 1.00 0.00 N ATOM 250 CA GLY A 53 -1.272 7.949 -5.437 1.00 0.00 C ATOM 251 C GLY A 53 -0.423 8.754 -6.432 1.00 0.00 C ATOM 252 O GLY A 53 -0.615 9.955 -6.603 1.00 0.00 O ATOM 0 H GLY A 53 -1.190 5.870 -5.191 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.233 8.446 -5.303 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -0.777 7.945 -4.466 1.00 0.00 H new ATOM 256 N GLY A 54 0.551 8.099 -7.073 1.00 0.00 N ATOM 257 CA GLY A 54 1.369 8.629 -8.163 1.00 0.00 C ATOM 258 C GLY A 54 2.529 9.459 -7.624 1.00 0.00 C ATOM 259 O GLY A 54 3.692 9.190 -7.911 1.00 0.00 O ATOM 0 H GLY A 54 0.800 7.140 -6.832 1.00 0.00 H new ATOM 0 HA2 GLY A 54 1.755 7.807 -8.765 1.00 0.00 H new ATOM 0 HA3 GLY A 54 0.752 9.243 -8.819 1.00 0.00 H new ATOM 263 N GLU A 55 2.170 10.434 -6.793 1.00 0.00 N ATOM 264 CA GLU A 55 3.082 11.298 -6.056 1.00 0.00 C ATOM 265 C GLU A 55 3.355 10.666 -4.684 1.00 0.00 C ATOM 266 O GLU A 55 4.241 9.824 -4.544 1.00 0.00 O ATOM 267 CB GLU A 55 2.475 12.711 -5.970 1.00 0.00 C ATOM 268 CG GLU A 55 2.389 13.395 -7.347 1.00 0.00 C ATOM 269 CD GLU A 55 3.747 13.653 -7.990 1.00 0.00 C ATOM 270 OE1 GLU A 55 4.657 14.077 -7.245 1.00 0.00 O ATOM 271 OE2 GLU A 55 3.840 13.435 -9.217 1.00 0.00 O ATOM 0 H GLU A 55 1.191 10.651 -6.608 1.00 0.00 H new ATOM 0 HA GLU A 55 4.042 11.398 -6.562 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.478 12.650 -5.534 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.079 13.323 -5.300 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.793 12.773 -8.015 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.862 14.343 -7.239 1.00 0.00 H new ATOM 276 N ALA A 56 2.537 10.980 -3.674 1.00 0.00 N ATOM 277 CA ALA A 56 2.624 10.368 -2.350 1.00 0.00 C ATOM 278 C ALA A 56 2.039 8.942 -2.324 1.00 0.00 C ATOM 279 O ALA A 56 1.266 8.601 -1.433 1.00 0.00 O ATOM 280 CB ALA A 56 1.934 11.290 -1.338 1.00 0.00 C ATOM 0 H ALA A 56 1.792 11.671 -3.756 1.00 0.00 H new ATOM 0 HA ALA A 56 3.674 10.256 -2.079 1.00 0.00 H new ATOM 0 HB1 ALA A 56 1.991 10.846 -0.344 1.00 0.00 H new ATOM 0 HB2 ALA A 56 2.431 12.260 -1.331 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.889 11.420 -1.618 1.00 0.00 H new ATOM 286 N ALA A 57 2.437 8.089 -3.279 1.00 0.00 N ATOM 287 CA ALA A 57 2.005 6.691 -3.385 1.00 0.00 C ATOM 288 C ALA A 57 2.172 5.931 -2.061 1.00 0.00 C ATOM 289 O ALA A 57 1.331 5.120 -1.685 1.00 0.00 O ATOM 290 CB ALA A 57 2.787 6.013 -4.513 1.00 0.00 C ATOM 0 H ALA A 57 3.085 8.361 -4.018 1.00 0.00 H new ATOM 0 HA ALA A 57 0.940 6.673 -3.615 1.00 0.00 H new ATOM 0 HB1 ALA A 57 2.473 4.973 -4.600 1.00 0.00 H new ATOM 0 HB2 ALA A 57 2.592 6.530 -5.453 1.00 0.00 H new ATOM 0 HB3 ALA A 57 3.853 6.052 -4.291 1.00 0.00 H new ATOM 296 N GLU A 58 3.250 6.257 -1.344 1.00 0.00 N ATOM 297 CA GLU A 58 3.530 5.838 0.022 1.00 0.00 C ATOM 298 C GLU A 58 2.302 5.894 0.942 1.00 0.00 C ATOM 299 O GLU A 58 2.022 4.951 1.684 1.00 0.00 O ATOM 300 CB GLU A 58 4.681 6.722 0.536 1.00 0.00 C ATOM 301 CG GLU A 58 5.412 6.104 1.733 1.00 0.00 C ATOM 302 CD GLU A 58 6.155 4.841 1.339 1.00 0.00 C ATOM 303 OE1 GLU A 58 7.284 4.927 0.814 1.00 0.00 O ATOM 304 OE2 GLU A 58 5.582 3.750 1.523 1.00 0.00 O ATOM 0 H GLU A 58 3.986 6.851 -1.725 1.00 0.00 H new ATOM 0 HA GLU A 58 3.816 4.786 0.028 1.00 0.00 H new ATOM 0 HB2 GLU A 58 5.393 6.890 -0.272 1.00 0.00 H new ATOM 0 HB3 GLU A 58 4.286 7.697 0.821 1.00 0.00 H new ATOM 0 HG2 GLU A 58 6.115 6.828 2.144 1.00 0.00 H new ATOM 0 HG3 GLU A 58 4.694 5.874 2.520 1.00 0.00 H new ATOM 309 N ALA A 59 1.609 7.037 0.911 1.00 0.00 N ATOM 310 CA ALA A 59 0.409 7.416 1.664 1.00 0.00 C ATOM 311 C ALA A 59 0.535 7.411 3.195 1.00 0.00 C ATOM 312 O ALA A 59 -0.290 8.022 3.871 1.00 0.00 O ATOM 313 CB ALA A 59 -0.801 6.613 1.190 1.00 0.00 C ATOM 0 H ALA A 59 1.904 7.796 0.296 1.00 0.00 H new ATOM 0 HA ALA A 59 0.264 8.471 1.432 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -1.681 6.909 1.761 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.974 6.806 0.131 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.613 5.550 1.339 1.00 0.00 H new ATOM 319 N GLU A 60 1.506 6.686 3.758 1.00 0.00 N ATOM 320 CA GLU A 60 1.948 6.736 5.152 1.00 0.00 C ATOM 321 C GLU A 60 0.972 6.077 6.141 1.00 0.00 C ATOM 322 O GLU A 60 1.384 5.547 7.167 1.00 0.00 O ATOM 323 CB GLU A 60 2.298 8.178 5.557 1.00 0.00 C ATOM 324 CG GLU A 60 3.378 8.791 4.646 1.00 0.00 C ATOM 325 CD GLU A 60 3.715 10.223 5.039 1.00 0.00 C ATOM 326 OE1 GLU A 60 4.275 10.390 6.144 1.00 0.00 O ATOM 327 OE2 GLU A 60 3.405 11.121 4.227 1.00 0.00 O ATOM 0 H GLU A 60 2.038 6.005 3.216 1.00 0.00 H new ATOM 0 HA GLU A 60 2.852 6.130 5.211 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.399 8.793 5.517 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.647 8.189 6.590 1.00 0.00 H new ATOM 0 HG2 GLU A 60 4.280 8.181 4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 60 3.033 8.771 3.612 1.00 0.00 H new ATOM 332 N ALA A 61 -0.328 6.067 5.834 1.00 0.00 N ATOM 333 CA ALA A 61 -1.410 5.813 6.783 1.00 0.00 C ATOM 334 C ALA A 61 -1.575 4.350 7.219 1.00 0.00 C ATOM 335 O ALA A 61 -2.643 3.990 7.706 1.00 0.00 O ATOM 336 CB ALA A 61 -2.713 6.315 6.154 1.00 0.00 C ATOM 0 H ALA A 61 -0.665 6.241 4.887 1.00 0.00 H new ATOM 0 HA ALA A 61 -1.153 6.345 7.699 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -3.540 6.138 6.841 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -2.631 7.383 5.951 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -2.896 5.782 5.221 1.00 0.00 H new ATOM 342 N GLU A 62 -0.552 3.513 7.044 1.00 0.00 N ATOM 343 CA GLU A 62 -0.348 2.154 7.547 1.00 0.00 C ATOM 344 C GLU A 62 -1.311 1.083 7.013 1.00 0.00 C ATOM 345 O GLU A 62 -1.092 -0.109 7.212 1.00 0.00 O ATOM 346 CB GLU A 62 -0.239 2.111 9.085 1.00 0.00 C ATOM 347 CG GLU A 62 0.165 3.414 9.802 1.00 0.00 C ATOM 348 CD GLU A 62 -0.355 3.434 11.233 1.00 0.00 C ATOM 349 OE1 GLU A 62 -1.605 3.472 11.354 1.00 0.00 O ATOM 350 OE2 GLU A 62 0.475 3.416 12.161 1.00 0.00 O ATOM 0 H GLU A 62 0.246 3.806 6.481 1.00 0.00 H new ATOM 0 HA GLU A 62 0.616 1.872 7.123 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.203 1.792 9.483 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.486 1.341 9.350 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.251 3.510 9.805 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.230 4.271 9.256 1.00 0.00 H new ATOM 355 N LYS A 63 -2.422 1.527 6.426 1.00 0.00 N ATOM 356 CA LYS A 63 -3.637 0.710 6.316 1.00 0.00 C ATOM 357 C LYS A 63 -4.733 1.310 5.413 1.00 0.00 C ATOM 358 O LYS A 63 -5.789 1.731 5.888 1.00 0.00 O ATOM 359 CB LYS A 63 -4.147 0.315 7.724 1.00 0.00 C ATOM 360 CG LYS A 63 -4.061 1.385 8.828 1.00 0.00 C ATOM 361 CD LYS A 63 -5.158 2.453 8.774 1.00 0.00 C ATOM 362 CE LYS A 63 -5.089 3.385 9.997 1.00 0.00 C ATOM 363 NZ LYS A 63 -3.769 4.042 10.122 1.00 0.00 N ATOM 0 H LYS A 63 -2.509 2.456 6.015 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.356 -0.202 5.790 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.189 0.007 7.632 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.584 -0.558 8.055 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -4.103 0.890 9.798 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.091 1.877 8.763 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.054 3.039 7.861 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.135 1.972 8.735 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.866 4.145 9.917 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.295 2.812 10.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.870 4.923 10.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.110 3.406 10.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.398 4.259 9.175 1.00 0.00 H new ATOM 373 N CYS A 64 -4.524 1.271 4.094 1.00 0.00 N ATOM 374 CA CYS A 64 -5.514 1.657 3.074 1.00 0.00 C ATOM 375 C CYS A 64 -6.597 0.601 2.812 1.00 0.00 C ATOM 376 O CYS A 64 -6.371 -0.614 2.799 1.00 0.00 O ATOM 377 CB CYS A 64 -4.840 2.032 1.751 1.00 0.00 C ATOM 378 SG CYS A 64 -3.702 0.745 1.244 1.00 0.00 S ATOM 0 H CYS A 64 -3.639 0.962 3.691 1.00 0.00 H new ATOM 0 HA CYS A 64 -6.016 2.527 3.496 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.596 2.182 0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -4.306 2.976 1.862 1.00 0.00 H new ATOM 382 N SER A 65 -7.806 1.087 2.554 1.00 0.00 N ATOM 383 CA SER A 65 -9.005 0.281 2.382 1.00 0.00 C ATOM 384 C SER A 65 -8.969 -0.596 1.127 1.00 0.00 C ATOM 385 O SER A 65 -9.634 -1.628 1.096 1.00 0.00 O ATOM 386 CB SER A 65 -10.217 1.220 2.340 1.00 0.00 C ATOM 387 OG SER A 65 -10.111 2.184 3.372 1.00 0.00 O ATOM 0 H SER A 65 -7.982 2.087 2.456 1.00 0.00 H new ATOM 0 HA SER A 65 -9.071 -0.406 3.226 1.00 0.00 H new ATOM 0 HB2 SER A 65 -10.272 1.716 1.371 1.00 0.00 H new ATOM 0 HB3 SER A 65 -11.137 0.647 2.457 1.00 0.00 H new ATOM 0 HG SER A 65 -10.886 2.783 3.341 1.00 0.00 H new ATOM 392 N CYS A 66 -8.229 -0.183 0.086 1.00 0.00 N ATOM 393 CA CYS A 66 -8.235 -0.921 -1.188 1.00 0.00 C ATOM 394 C CYS A 66 -7.550 -2.260 -1.037 1.00 0.00 C ATOM 395 O CYS A 66 -8.031 -3.282 -1.519 1.00 0.00 O ATOM 396 CB CYS A 66 -7.624 -0.148 -2.367 1.00 0.00 C ATOM 397 SG CYS A 66 -6.186 0.880 -1.979 1.00 0.00 S ATOM 0 H CYS A 66 -7.629 0.642 0.098 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.287 -1.067 -1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.337 -0.865 -3.136 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.396 0.489 -2.798 1.00 0.00 H new ATOM 401 N CYS A 67 -6.395 -2.233 -0.383 1.00 0.00 N ATOM 402 CA CYS A 67 -5.668 -3.458 -0.151 1.00 0.00 C ATOM 403 C CYS A 67 -6.303 -4.300 0.948 1.00 0.00 C ATOM 404 O CYS A 67 -6.517 -5.497 0.785 1.00 0.00 O ATOM 405 CB CYS A 67 -4.220 -3.127 0.118 1.00 0.00 C ATOM 406 SG CYS A 67 -3.558 -2.329 -1.332 1.00 0.00 S ATOM 0 H CYS A 67 -5.955 -1.390 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.715 -4.081 -1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.134 -2.473 0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.658 -4.033 0.344 1.00 0.00 H new ATOM 410 N GLN A 68 -6.638 -3.676 2.069 1.00 0.00 N ATOM 411 CA GLN A 68 -7.499 -4.332 3.050 1.00 0.00 C ATOM 412 C GLN A 68 -8.831 -4.741 2.405 1.00 0.00 C ATOM 413 O GLN A 68 -9.641 -5.434 3.021 1.00 0.00 O ATOM 414 CB GLN A 68 -7.726 -3.404 4.241 1.00 0.00 C ATOM 415 CG GLN A 68 -6.466 -3.285 5.111 1.00 0.00 C ATOM 416 CD GLN A 68 -6.599 -2.135 6.094 1.00 0.00 C ATOM 417 OE1 GLN A 68 -6.647 -2.311 7.303 1.00 0.00 O ATOM 418 NE2 GLN A 68 -6.660 -0.934 5.550 1.00 0.00 N ATOM 0 H GLN A 68 -6.335 -2.735 2.321 1.00 0.00 H new ATOM 0 HA GLN A 68 -7.010 -5.238 3.407 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -8.017 -2.416 3.883 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -8.552 -3.781 4.845 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -6.303 -4.216 5.653 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -5.593 -3.129 4.477 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -6.616 -0.831 4.536 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -6.751 -0.109 6.143 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 1.685 -0.358 -3.746 1.00 0.00 CD HETATM 427 CD CD A 70 -0.309 1.245 -0.864 1.00 0.00 CD HETATM 428 CD CD A 71 -1.054 -2.364 -1.543 1.00 0.00 CD HETATM 429 CD CD A 72 -3.942 0.131 -1.151 1.00 0.00 CD