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 1:sc= 0.394 USER MOD Set 1.2: A 68 GLN : amide:sc= 1.2 K(o=1.6,f=-0.72) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -57:sc= 0.0531 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 156:sc= 2.2 (180deg=0.908) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -170:sc= 0.419! (180deg=0.278!) USER MOD Single : A 63 LYS NZ :NH3+ 152:sc= 0.257 (180deg=-0.171!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 3.183 -4.599 7.712 1.00 0.00 N ATOM 2 CA LYS A 32 4.445 -4.298 8.375 1.00 0.00 C ATOM 3 C LYS A 32 4.650 -2.804 8.574 1.00 0.00 C ATOM 4 O LYS A 32 5.773 -2.356 8.781 1.00 0.00 O ATOM 5 CB LYS A 32 5.603 -4.929 7.586 1.00 0.00 C ATOM 6 CG LYS A 32 5.431 -6.447 7.408 1.00 0.00 C ATOM 7 CD LYS A 32 4.570 -6.828 6.185 1.00 0.00 C ATOM 8 CE LYS A 32 3.323 -7.648 6.555 1.00 0.00 C ATOM 9 NZ LYS A 32 3.672 -9.002 7.034 1.00 0.00 N ATOM 0 HA LYS A 32 4.419 -4.733 9.374 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.672 -4.456 6.606 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.542 -4.730 8.103 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.414 -6.907 7.308 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.975 -6.861 8.307 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.260 -5.919 5.670 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.178 -7.400 5.484 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.761 -7.124 7.328 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.671 -7.728 5.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.803 -9.521 7.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.186 -9.512 6.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.273 -8.927 7.879 1.00 0.00 H new ATOM 19 N SER A 33 3.553 -2.038 8.502 1.00 0.00 N ATOM 20 CA SER A 33 3.532 -0.574 8.622 1.00 0.00 C ATOM 21 C SER A 33 4.529 0.043 7.678 1.00 0.00 C ATOM 22 O SER A 33 5.104 1.096 7.939 1.00 0.00 O ATOM 23 CB SER A 33 4.068 -0.255 9.992 1.00 0.00 C ATOM 24 OG SER A 33 3.656 1.020 10.438 1.00 0.00 O ATOM 0 H SER A 33 2.625 -2.434 8.354 1.00 0.00 H new ATOM 0 HA SER A 33 2.524 -0.208 8.426 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.730 -1.013 10.699 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.157 -0.298 9.974 1.00 0.00 H new ATOM 0 HG SER A 33 3.936 1.700 9.790 1.00 0.00 H new ATOM 29 N CYS A 34 4.775 -0.699 6.610 1.00 0.00 N ATOM 30 CA CYS A 34 5.944 -0.516 5.802 1.00 0.00 C ATOM 31 C CYS A 34 6.022 0.848 5.095 1.00 0.00 C ATOM 32 O CYS A 34 7.053 1.170 4.510 1.00 0.00 O ATOM 33 CB CYS A 34 5.982 -1.648 4.749 1.00 0.00 C ATOM 34 SG CYS A 34 4.341 -1.791 4.004 1.00 0.00 S ATOM 0 H CYS A 34 4.159 -1.446 6.288 1.00 0.00 H new ATOM 0 HA CYS A 34 6.804 -0.547 6.471 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.728 -1.430 3.985 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.270 -2.590 5.215 1.00 0.00 H new ATOM 38 N CYS A 35 4.915 1.592 5.115 1.00 0.00 N ATOM 39 CA CYS A 35 4.656 2.771 4.293 1.00 0.00 C ATOM 40 C CYS A 35 3.968 3.928 5.031 1.00 0.00 C ATOM 41 O CYS A 35 3.720 3.857 6.232 1.00 0.00 O ATOM 42 CB CYS A 35 3.720 2.274 3.192 1.00 0.00 C ATOM 43 SG CYS A 35 4.592 1.618 1.769 1.00 0.00 S ATOM 0 H CYS A 35 4.136 1.376 5.737 1.00 0.00 H new ATOM 0 HA CYS A 35 5.606 3.178 3.946 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.068 1.501 3.599 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.079 3.095 2.871 1.00 0.00 H new ATOM 47 N SER A 36 3.600 4.967 4.266 1.00 0.00 N ATOM 48 CA SER A 36 2.741 6.067 4.704 1.00 0.00 C ATOM 49 C SER A 36 1.548 6.250 3.753 1.00 0.00 C ATOM 50 O SER A 36 0.453 6.573 4.206 1.00 0.00 O ATOM 51 CB SER A 36 3.524 7.376 4.814 1.00 0.00 C ATOM 52 OG SER A 36 2.877 8.237 5.735 1.00 0.00 O ATOM 0 H SER A 36 3.904 5.064 3.297 1.00 0.00 H new ATOM 0 HA SER A 36 2.364 5.806 5.693 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.544 7.176 5.142 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.591 7.855 3.837 1.00 0.00 H new ATOM 0 HG SER A 36 3.379 9.076 5.807 1.00 0.00 H new ATOM 57 N CYS A 37 1.741 6.031 2.439 1.00 0.00 N ATOM 58 CA CYS A 37 0.690 5.942 1.440 1.00 0.00 C ATOM 59 C CYS A 37 -0.436 5.010 1.869 1.00 0.00 C ATOM 60 O CYS A 37 -1.565 5.136 1.399 1.00 0.00 O ATOM 61 CB CYS A 37 1.194 5.449 0.049 1.00 0.00 C ATOM 62 SG CYS A 37 2.803 4.663 -0.142 1.00 0.00 S ATOM 0 H CYS A 37 2.672 5.908 2.042 1.00 0.00 H new ATOM 0 HA CYS A 37 0.327 6.966 1.349 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.451 4.746 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.181 6.312 -0.617 1.00 0.00 H new ATOM 66 N CYS A 38 -0.088 3.987 2.643 1.00 0.00 N ATOM 67 CA CYS A 38 -0.948 2.852 2.841 1.00 0.00 C ATOM 68 C CYS A 38 -0.424 2.058 4.056 1.00 0.00 C ATOM 69 O CYS A 38 0.742 2.222 4.421 1.00 0.00 O ATOM 70 CB CYS A 38 -0.893 2.143 1.477 1.00 0.00 C ATOM 71 SG CYS A 38 0.732 1.393 1.283 1.00 0.00 S ATOM 0 H CYS A 38 0.798 3.932 3.145 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.989 3.051 3.095 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.671 1.382 1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.079 2.855 0.673 1.00 0.00 H new ATOM 75 N PRO A 39 -1.273 1.271 4.735 1.00 0.00 N ATOM 76 CA PRO A 39 -0.955 0.683 6.030 1.00 0.00 C ATOM 77 C PRO A 39 -0.441 -0.752 5.999 1.00 0.00 C ATOM 78 O PRO A 39 -0.679 -1.519 5.072 1.00 0.00 O ATOM 79 CB PRO A 39 -2.320 0.581 6.720 1.00 0.00 C ATOM 80 CG PRO A 39 -3.239 0.247 5.552 1.00 0.00 C ATOM 81 CD PRO A 39 -2.687 1.115 4.445 1.00 0.00 C ATOM 0 HA PRO A 39 -0.178 1.292 6.492 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.334 -0.195 7.485 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.602 1.514 7.207 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.201 -0.812 5.295 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.280 0.484 5.773 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.838 0.650 3.471 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -3.190 2.082 4.418 1.00 0.00 H new ATOM 86 N ALA A 40 0.061 -1.173 7.160 1.00 0.00 N ATOM 87 CA ALA A 40 0.323 -2.551 7.558 1.00 0.00 C ATOM 88 C ALA A 40 -0.738 -3.608 7.184 1.00 0.00 C ATOM 89 O ALA A 40 -0.456 -4.801 7.255 1.00 0.00 O ATOM 90 CB ALA A 40 0.377 -2.490 9.087 1.00 0.00 C ATOM 0 H ALA A 40 0.312 -0.513 7.896 1.00 0.00 H new ATOM 0 HA ALA A 40 1.223 -2.876 7.035 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.571 -3.486 9.484 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.174 -1.814 9.396 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.576 -2.126 9.470 1.00 0.00 H new ATOM 96 N GLU A 41 -1.960 -3.194 6.837 1.00 0.00 N ATOM 97 CA GLU A 41 -3.091 -4.050 6.553 1.00 0.00 C ATOM 98 C GLU A 41 -3.042 -4.482 5.087 1.00 0.00 C ATOM 99 O GLU A 41 -3.549 -5.547 4.734 1.00 0.00 O ATOM 100 CB GLU A 41 -4.355 -3.230 6.854 1.00 0.00 C ATOM 101 CG GLU A 41 -5.668 -3.989 6.610 1.00 0.00 C ATOM 102 CD GLU A 41 -6.868 -3.055 6.704 1.00 0.00 C ATOM 103 OE1 GLU A 41 -7.017 -2.246 5.762 1.00 0.00 O ATOM 104 OE2 GLU A 41 -7.593 -3.157 7.715 1.00 0.00 O ATOM 0 H GLU A 41 -2.187 -2.204 6.745 1.00 0.00 H new ATOM 0 HA GLU A 41 -3.082 -4.955 7.161 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.324 -2.904 7.894 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.347 -2.331 6.237 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.644 -4.457 5.626 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.769 -4.791 7.341 1.00 0.00 H new ATOM 109 N CYS A 42 -2.448 -3.656 4.208 1.00 0.00 N ATOM 110 CA CYS A 42 -2.590 -3.909 2.785 1.00 0.00 C ATOM 111 C CYS A 42 -1.913 -5.207 2.297 1.00 0.00 C ATOM 112 O CYS A 42 -0.759 -5.222 1.852 1.00 0.00 O ATOM 113 CB CYS A 42 -2.270 -2.694 1.902 1.00 0.00 C ATOM 114 SG CYS A 42 -0.596 -2.222 2.228 1.00 0.00 S ATOM 0 H CYS A 42 -1.888 -2.840 4.455 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.658 -4.087 2.658 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.400 -2.941 0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.950 -1.871 2.122 1.00 0.00 H new ATOM 118 N GLU A 43 -2.712 -6.268 2.195 1.00 0.00 N ATOM 119 CA GLU A 43 -2.422 -7.548 1.540 1.00 0.00 C ATOM 120 C GLU A 43 -1.646 -7.438 0.211 1.00 0.00 C ATOM 121 O GLU A 43 -1.036 -8.399 -0.251 1.00 0.00 O ATOM 122 CB GLU A 43 -3.758 -8.247 1.262 1.00 0.00 C ATOM 123 CG GLU A 43 -4.561 -8.547 2.534 1.00 0.00 C ATOM 124 CD GLU A 43 -5.783 -9.399 2.223 1.00 0.00 C ATOM 125 OE1 GLU A 43 -6.639 -8.890 1.467 1.00 0.00 O ATOM 126 OE2 GLU A 43 -5.823 -10.541 2.725 1.00 0.00 O ATOM 0 H GLU A 43 -3.649 -6.257 2.597 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.777 -8.104 2.220 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.357 -7.621 0.601 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.569 -9.180 0.731 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.927 -9.064 3.254 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.874 -7.612 2.999 1.00 0.00 H new ATOM 131 N LYS A 44 -1.687 -6.264 -0.416 1.00 0.00 N ATOM 132 CA LYS A 44 -0.964 -5.879 -1.598 1.00 0.00 C ATOM 133 C LYS A 44 0.532 -5.817 -1.271 1.00 0.00 C ATOM 134 O LYS A 44 1.344 -6.513 -1.878 1.00 0.00 O ATOM 135 CB LYS A 44 -1.528 -4.514 -1.989 1.00 0.00 C ATOM 136 CG LYS A 44 -3.038 -4.625 -2.250 1.00 0.00 C ATOM 137 CD LYS A 44 -3.919 -3.862 -1.245 1.00 0.00 C ATOM 138 CE LYS A 44 -5.371 -3.791 -1.743 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.168 -2.802 -0.984 1.00 0.00 N ATOM 0 H LYS A 44 -2.277 -5.506 -0.073 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.074 -6.584 -2.422 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.340 -3.792 -1.194 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.023 -4.144 -2.881 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.248 -4.254 -3.253 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.320 -5.678 -2.234 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.886 -4.357 -0.275 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.528 -2.855 -1.102 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.379 -3.529 -2.801 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.833 -4.774 -1.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.970 -2.483 -1.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.525 -3.240 -0.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.570 -1.986 -0.742 1.00 0.00 H new ATOM 149 N CYS A 45 0.893 -4.995 -0.280 1.00 0.00 N ATOM 150 CA CYS A 45 2.269 -4.832 0.188 1.00 0.00 C ATOM 151 C CYS A 45 2.698 -6.052 0.993 1.00 0.00 C ATOM 152 O CYS A 45 3.869 -6.412 0.959 1.00 0.00 O ATOM 153 CB CYS A 45 2.397 -3.581 1.056 1.00 0.00 C ATOM 154 SG CYS A 45 2.917 -2.029 0.225 1.00 0.00 S ATOM 0 H CYS A 45 0.224 -4.415 0.227 1.00 0.00 H new ATOM 0 HA CYS A 45 2.915 -4.727 -0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.434 -3.402 1.533 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.112 -3.794 1.851 1.00 0.00 H new ATOM 158 N ALA A 46 1.764 -6.714 1.677 1.00 0.00 N ATOM 159 CA ALA A 46 2.061 -7.995 2.319 1.00 0.00 C ATOM 160 C ALA A 46 2.802 -8.985 1.397 1.00 0.00 C ATOM 161 O ALA A 46 3.508 -9.859 1.894 1.00 0.00 O ATOM 162 CB ALA A 46 0.774 -8.613 2.857 1.00 0.00 C ATOM 0 H ALA A 46 0.805 -6.389 1.800 1.00 0.00 H new ATOM 0 HA ALA A 46 2.743 -7.788 3.143 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.000 -9.567 3.334 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.324 -7.940 3.587 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.077 -8.775 2.035 1.00 0.00 H new ATOM 168 N LYS A 47 2.650 -8.848 0.070 1.00 0.00 N ATOM 169 CA LYS A 47 3.442 -9.561 -0.915 1.00 0.00 C ATOM 170 C LYS A 47 4.925 -9.163 -0.847 1.00 0.00 C ATOM 171 O LYS A 47 5.745 -9.992 -0.458 1.00 0.00 O ATOM 172 CB LYS A 47 2.857 -9.336 -2.313 1.00 0.00 C ATOM 173 CG LYS A 47 1.386 -9.763 -2.343 1.00 0.00 C ATOM 174 CD LYS A 47 0.729 -9.560 -3.715 1.00 0.00 C ATOM 175 CE LYS A 47 1.311 -10.501 -4.778 1.00 0.00 C ATOM 176 NZ LYS A 47 0.574 -10.392 -6.055 1.00 0.00 N ATOM 0 H LYS A 47 1.957 -8.224 -0.344 1.00 0.00 H new ATOM 0 HA LYS A 47 3.398 -10.627 -0.690 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.944 -8.285 -2.587 1.00 0.00 H new ATOM 0 HB3 LYS A 47 3.424 -9.906 -3.049 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.313 -10.814 -2.064 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.833 -9.195 -1.594 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.345 -9.728 -3.631 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.866 -8.526 -4.033 1.00 0.00 H new ATOM 0 HE2 LYS A 47 2.362 -10.263 -4.941 1.00 0.00 H new ATOM 0 HE3 LYS A 47 1.269 -11.529 -4.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.991 -11.040 -6.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.424 -10.643 -5.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.635 -9.416 -6.409 1.00 0.00 H new ATOM 186 N ASP A 48 5.271 -7.922 -1.236 1.00 0.00 N ATOM 187 CA ASP A 48 6.657 -7.444 -1.178 1.00 0.00 C ATOM 188 C ASP A 48 6.750 -5.915 -1.211 1.00 0.00 C ATOM 189 O ASP A 48 7.511 -5.298 -1.957 1.00 0.00 O ATOM 190 CB ASP A 48 7.483 -8.124 -2.268 1.00 0.00 C ATOM 191 CG ASP A 48 8.949 -7.734 -2.193 1.00 0.00 C ATOM 192 OD1 ASP A 48 9.458 -7.603 -1.057 1.00 0.00 O ATOM 193 OD2 ASP A 48 9.519 -7.319 -3.227 1.00 0.00 O ATOM 0 H ASP A 48 4.607 -7.235 -1.593 1.00 0.00 H new ATOM 0 HA ASP A 48 7.083 -7.726 -0.215 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.390 -9.206 -2.173 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.085 -7.855 -3.246 1.00 0.00 H new ATOM 197 N CYS A 49 5.946 -5.304 -0.360 1.00 0.00 N ATOM 198 CA CYS A 49 5.830 -3.851 -0.208 1.00 0.00 C ATOM 199 C CYS A 49 5.691 -3.141 -1.587 1.00 0.00 C ATOM 200 O CYS A 49 6.490 -2.284 -1.954 1.00 0.00 O ATOM 201 CB CYS A 49 6.953 -3.335 0.734 1.00 0.00 C ATOM 202 SG CYS A 49 6.874 -1.546 0.896 1.00 0.00 S ATOM 0 H CYS A 49 5.330 -5.818 0.271 1.00 0.00 H new ATOM 0 HA CYS A 49 4.899 -3.585 0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.853 -3.799 1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.927 -3.627 0.341 1.00 0.00 H new ATOM 206 N VAL A 50 4.656 -3.505 -2.365 1.00 0.00 N ATOM 207 CA VAL A 50 4.406 -3.154 -3.779 1.00 0.00 C ATOM 208 C VAL A 50 5.035 -1.868 -4.319 1.00 0.00 C ATOM 209 O VAL A 50 5.475 -1.814 -5.465 1.00 0.00 O ATOM 210 CB VAL A 50 2.891 -3.060 -4.130 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.889 -4.083 -3.609 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.292 -1.800 -3.533 1.00 0.00 C ATOM 0 H VAL A 50 3.914 -4.098 -1.995 1.00 0.00 H new ATOM 0 HA VAL A 50 4.904 -3.996 -4.259 1.00 0.00 H new ATOM 0 HB VAL A 50 2.981 -3.171 -5.211 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.892 -3.833 -3.971 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.165 -5.076 -3.964 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.892 -4.073 -2.519 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.233 -1.746 -3.785 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.406 -1.821 -2.449 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.806 -0.927 -3.935 1.00 0.00 H new ATOM 222 N CYS A 51 4.954 -0.807 -3.522 1.00 0.00 N ATOM 223 CA CYS A 51 5.228 0.556 -3.913 1.00 0.00 C ATOM 224 C CYS A 51 6.725 0.733 -4.084 1.00 0.00 C ATOM 225 O CYS A 51 7.144 1.488 -4.950 1.00 0.00 O ATOM 226 CB CYS A 51 4.689 1.516 -2.833 1.00 0.00 C ATOM 227 SG CYS A 51 3.179 0.960 -1.961 1.00 0.00 S ATOM 0 H CYS A 51 4.682 -0.887 -2.542 1.00 0.00 H new ATOM 0 HA CYS A 51 4.735 0.781 -4.859 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.474 1.680 -2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.483 2.480 -3.299 1.00 0.00 H new ATOM 231 N LYS A 52 7.503 0.016 -3.263 1.00 0.00 N ATOM 232 CA LYS A 52 8.935 0.181 -3.014 1.00 0.00 C ATOM 233 C LYS A 52 9.633 1.418 -3.536 1.00 0.00 C ATOM 234 O LYS A 52 10.179 2.252 -2.811 1.00 0.00 O ATOM 235 CB LYS A 52 9.728 -1.088 -3.352 1.00 0.00 C ATOM 236 CG LYS A 52 9.783 -2.132 -2.223 1.00 0.00 C ATOM 237 CD LYS A 52 11.003 -3.026 -2.507 1.00 0.00 C ATOM 238 CE LYS A 52 11.133 -4.200 -1.534 1.00 0.00 C ATOM 239 NZ LYS A 52 10.121 -5.235 -1.810 1.00 0.00 N ATOM 0 H LYS A 52 7.115 -0.752 -2.715 1.00 0.00 H new ATOM 0 HA LYS A 52 8.936 0.360 -1.939 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.288 -1.551 -4.235 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.747 -0.804 -3.616 1.00 0.00 H new ATOM 0 HG2 LYS A 52 9.876 -1.647 -1.251 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.868 -2.723 -2.197 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.933 -3.412 -3.524 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.908 -2.420 -2.458 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.130 -4.633 -1.613 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.021 -3.842 -0.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.120 -5.933 -1.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.182 -4.793 -1.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.346 -5.710 -2.707 1.00 0.00 H new ATOM 249 N GLY A 53 9.690 1.446 -4.836 1.00 0.00 N ATOM 250 CA GLY A 53 10.057 2.611 -5.557 1.00 0.00 C ATOM 251 C GLY A 53 11.551 2.927 -5.616 1.00 0.00 C ATOM 252 O GLY A 53 12.159 2.906 -6.684 1.00 0.00 O ATOM 0 H GLY A 53 9.478 0.642 -5.427 1.00 0.00 H new ATOM 0 HA2 GLY A 53 9.687 2.513 -6.578 1.00 0.00 H new ATOM 0 HA3 GLY A 53 9.544 3.464 -5.113 1.00 0.00 H new ATOM 256 N GLY A 54 12.132 3.271 -4.466 1.00 0.00 N ATOM 257 CA GLY A 54 13.513 3.717 -4.365 1.00 0.00 C ATOM 258 C GLY A 54 13.827 4.317 -2.996 1.00 0.00 C ATOM 259 O GLY A 54 13.977 3.600 -2.011 1.00 0.00 O ATOM 0 H GLY A 54 11.646 3.246 -3.569 1.00 0.00 H new ATOM 0 HA2 GLY A 54 14.179 2.875 -4.552 1.00 0.00 H new ATOM 0 HA3 GLY A 54 13.711 4.459 -5.139 1.00 0.00 H new ATOM 263 N GLU A 55 13.940 5.643 -2.966 1.00 0.00 N ATOM 264 CA GLU A 55 14.273 6.435 -1.787 1.00 0.00 C ATOM 265 C GLU A 55 13.419 7.700 -1.823 1.00 0.00 C ATOM 266 O GLU A 55 12.416 7.809 -1.125 1.00 0.00 O ATOM 267 CB GLU A 55 15.776 6.709 -1.840 1.00 0.00 C ATOM 268 CG GLU A 55 16.272 7.554 -0.657 1.00 0.00 C ATOM 269 CD GLU A 55 17.750 7.892 -0.793 1.00 0.00 C ATOM 270 OE1 GLU A 55 18.063 8.638 -1.746 1.00 0.00 O ATOM 271 OE2 GLU A 55 18.530 7.396 0.046 1.00 0.00 O ATOM 0 H GLU A 55 13.796 6.217 -3.797 1.00 0.00 H new ATOM 0 HA GLU A 55 14.060 5.930 -0.845 1.00 0.00 H new ATOM 0 HB2 GLU A 55 16.313 5.760 -1.853 1.00 0.00 H new ATOM 0 HB3 GLU A 55 16.014 7.222 -2.772 1.00 0.00 H new ATOM 0 HG2 GLU A 55 15.691 8.475 -0.597 1.00 0.00 H new ATOM 0 HG3 GLU A 55 16.106 7.012 0.274 1.00 0.00 H new ATOM 276 N ALA A 56 13.747 8.597 -2.756 1.00 0.00 N ATOM 277 CA ALA A 56 12.899 9.723 -3.115 1.00 0.00 C ATOM 278 C ALA A 56 11.799 9.300 -4.107 1.00 0.00 C ATOM 279 O ALA A 56 11.266 10.152 -4.816 1.00 0.00 O ATOM 280 CB ALA A 56 13.786 10.838 -3.681 1.00 0.00 C ATOM 0 H ALA A 56 14.618 8.557 -3.285 1.00 0.00 H new ATOM 0 HA ALA A 56 12.382 10.094 -2.230 1.00 0.00 H new ATOM 0 HB1 ALA A 56 13.166 11.692 -3.956 1.00 0.00 H new ATOM 0 HB2 ALA A 56 14.511 11.144 -2.927 1.00 0.00 H new ATOM 0 HB3 ALA A 56 14.312 10.472 -4.563 1.00 0.00 H new ATOM 286 N ALA A 57 11.459 7.999 -4.185 1.00 0.00 N ATOM 287 CA ALA A 57 10.285 7.552 -4.934 1.00 0.00 C ATOM 288 C ALA A 57 8.987 7.821 -4.141 1.00 0.00 C ATOM 289 O ALA A 57 8.746 8.949 -3.715 1.00 0.00 O ATOM 290 CB ALA A 57 10.483 6.081 -5.302 1.00 0.00 C ATOM 0 H ALA A 57 11.983 7.247 -3.738 1.00 0.00 H new ATOM 0 HA ALA A 57 10.177 8.120 -5.858 1.00 0.00 H new ATOM 0 HB1 ALA A 57 9.618 5.726 -5.862 1.00 0.00 H new ATOM 0 HB2 ALA A 57 11.379 5.976 -5.914 1.00 0.00 H new ATOM 0 HB3 ALA A 57 10.594 5.490 -4.393 1.00 0.00 H new ATOM 296 N GLU A 58 8.147 6.802 -3.921 1.00 0.00 N ATOM 297 CA GLU A 58 6.952 6.863 -3.112 1.00 0.00 C ATOM 298 C GLU A 58 7.063 5.921 -1.904 1.00 0.00 C ATOM 299 O GLU A 58 7.875 4.999 -1.879 1.00 0.00 O ATOM 300 CB GLU A 58 5.744 6.546 -3.995 1.00 0.00 C ATOM 301 CG GLU A 58 5.768 5.166 -4.672 1.00 0.00 C ATOM 302 CD GLU A 58 4.406 4.821 -5.269 1.00 0.00 C ATOM 303 OE1 GLU A 58 3.521 4.437 -4.473 1.00 0.00 O ATOM 304 OE2 GLU A 58 4.263 4.976 -6.500 1.00 0.00 O ATOM 0 H GLU A 58 8.300 5.878 -4.325 1.00 0.00 H new ATOM 0 HA GLU A 58 6.824 7.866 -2.704 1.00 0.00 H new ATOM 0 HB2 GLU A 58 4.842 6.619 -3.387 1.00 0.00 H new ATOM 0 HB3 GLU A 58 5.670 7.310 -4.768 1.00 0.00 H new ATOM 0 HG2 GLU A 58 6.525 5.156 -5.456 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.052 4.406 -3.944 1.00 0.00 H new ATOM 309 N ALA A 59 6.237 6.227 -0.903 1.00 0.00 N ATOM 310 CA ALA A 59 6.181 5.686 0.459 1.00 0.00 C ATOM 311 C ALA A 59 5.444 6.700 1.346 1.00 0.00 C ATOM 312 O ALA A 59 4.449 6.373 1.994 1.00 0.00 O ATOM 313 CB ALA A 59 7.580 5.400 1.023 1.00 0.00 C ATOM 0 H ALA A 59 5.514 6.934 -1.039 1.00 0.00 H new ATOM 0 HA ALA A 59 5.651 4.734 0.441 1.00 0.00 H new ATOM 0 HB1 ALA A 59 7.490 5.001 2.033 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.086 4.672 0.389 1.00 0.00 H new ATOM 0 HB3 ALA A 59 8.158 6.324 1.048 1.00 0.00 H new ATOM 319 N GLU A 60 5.919 7.950 1.299 1.00 0.00 N ATOM 320 CA GLU A 60 5.551 9.053 2.178 1.00 0.00 C ATOM 321 C GLU A 60 4.296 9.828 1.751 1.00 0.00 C ATOM 322 O GLU A 60 3.595 10.406 2.578 1.00 0.00 O ATOM 323 CB GLU A 60 6.759 9.997 2.297 1.00 0.00 C ATOM 324 CG GLU A 60 8.054 9.277 2.718 1.00 0.00 C ATOM 325 CD GLU A 60 7.893 8.452 3.989 1.00 0.00 C ATOM 326 OE1 GLU A 60 7.521 7.267 3.848 1.00 0.00 O ATOM 327 OE2 GLU A 60 8.133 9.029 5.070 1.00 0.00 O ATOM 0 H GLU A 60 6.611 8.229 0.604 1.00 0.00 H new ATOM 0 HA GLU A 60 5.286 8.619 3.142 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.921 10.491 1.339 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.532 10.777 3.024 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.380 8.625 1.908 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.841 10.016 2.869 1.00 0.00 H new ATOM 332 N ALA A 61 4.013 9.837 0.450 1.00 0.00 N ATOM 333 CA ALA A 61 3.048 10.686 -0.244 1.00 0.00 C ATOM 334 C ALA A 61 1.561 10.434 0.020 1.00 0.00 C ATOM 335 O ALA A 61 0.751 10.541 -0.898 1.00 0.00 O ATOM 336 CB ALA A 61 3.334 10.599 -1.747 1.00 0.00 C ATOM 0 H ALA A 61 4.488 9.204 -0.194 1.00 0.00 H new ATOM 0 HA ALA A 61 3.202 11.683 0.170 1.00 0.00 H new ATOM 0 HB1 ALA A 61 2.626 11.225 -2.289 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.349 10.944 -1.945 1.00 0.00 H new ATOM 0 HB3 ALA A 61 3.231 9.565 -2.078 1.00 0.00 H new ATOM 342 N GLU A 62 1.185 10.145 1.265 1.00 0.00 N ATOM 343 CA GLU A 62 -0.173 10.180 1.793 1.00 0.00 C ATOM 344 C GLU A 62 -1.135 9.118 1.240 1.00 0.00 C ATOM 345 O GLU A 62 -2.158 8.836 1.858 1.00 0.00 O ATOM 346 CB GLU A 62 -0.761 11.586 1.580 1.00 0.00 C ATOM 347 CG GLU A 62 0.192 12.774 1.449 1.00 0.00 C ATOM 348 CD GLU A 62 -0.571 14.074 1.236 1.00 0.00 C ATOM 349 OE1 GLU A 62 -1.486 14.039 0.378 1.00 0.00 O ATOM 350 OE2 GLU A 62 -0.252 15.060 1.927 1.00 0.00 O ATOM 0 H GLU A 62 1.863 9.863 1.973 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.079 9.936 2.851 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.373 11.554 0.679 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.432 11.792 2.414 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.805 12.852 2.347 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.872 12.607 0.613 1.00 0.00 H new ATOM 355 N LYS A 63 -0.841 8.583 0.053 1.00 0.00 N ATOM 356 CA LYS A 63 -1.721 7.750 -0.737 1.00 0.00 C ATOM 357 C LYS A 63 -0.937 7.219 -1.940 1.00 0.00 C ATOM 358 O LYS A 63 -0.109 7.952 -2.481 1.00 0.00 O ATOM 359 CB LYS A 63 -2.902 8.624 -1.193 1.00 0.00 C ATOM 360 CG LYS A 63 -2.417 9.959 -1.803 1.00 0.00 C ATOM 361 CD LYS A 63 -3.609 10.871 -2.120 1.00 0.00 C ATOM 362 CE LYS A 63 -4.110 11.644 -0.885 1.00 0.00 C ATOM 363 NZ LYS A 63 -3.463 12.969 -0.731 1.00 0.00 N ATOM 0 H LYS A 63 0.063 8.732 -0.396 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.097 6.901 -0.166 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.495 8.081 -1.929 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.555 8.827 -0.344 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.744 10.460 -1.107 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.849 9.765 -2.713 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.322 11.581 -2.896 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.424 10.270 -2.523 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.189 11.779 -0.960 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -3.925 11.049 0.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.109 13.615 -0.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.586 12.865 -0.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.239 13.357 -1.670 1.00 0.00 H new ATOM 373 N CYS A 64 -1.142 5.960 -2.344 1.00 0.00 N ATOM 374 CA CYS A 64 -0.516 5.417 -3.546 1.00 0.00 C ATOM 375 C CYS A 64 -1.586 4.984 -4.555 1.00 0.00 C ATOM 376 O CYS A 64 -2.756 5.350 -4.423 1.00 0.00 O ATOM 377 CB CYS A 64 0.454 4.313 -3.125 1.00 0.00 C ATOM 378 SG CYS A 64 -0.409 2.911 -2.420 1.00 0.00 S ATOM 0 H CYS A 64 -1.741 5.298 -1.850 1.00 0.00 H new ATOM 0 HA CYS A 64 0.071 6.171 -4.071 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.033 3.988 -3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.163 4.708 -2.397 1.00 0.00 H new ATOM 382 N SER A 65 -1.234 4.213 -5.584 1.00 0.00 N ATOM 383 CA SER A 65 -2.215 3.789 -6.584 1.00 0.00 C ATOM 384 C SER A 65 -1.933 2.389 -7.112 1.00 0.00 C ATOM 385 O SER A 65 -1.996 2.121 -8.308 1.00 0.00 O ATOM 386 CB SER A 65 -2.380 4.857 -7.673 1.00 0.00 C ATOM 387 OG SER A 65 -2.948 6.027 -7.108 1.00 0.00 O ATOM 0 H SER A 65 -0.287 3.872 -5.747 1.00 0.00 H new ATOM 0 HA SER A 65 -3.187 3.703 -6.099 1.00 0.00 H new ATOM 0 HB2 SER A 65 -1.413 5.089 -8.119 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.018 4.480 -8.473 1.00 0.00 H new ATOM 0 HG SER A 65 -3.090 5.891 -6.148 1.00 0.00 H new ATOM 392 N CYS A 66 -1.675 1.499 -6.153 1.00 0.00 N ATOM 393 CA CYS A 66 -1.637 0.050 -6.335 1.00 0.00 C ATOM 394 C CYS A 66 -2.547 -0.579 -5.291 1.00 0.00 C ATOM 395 O CYS A 66 -3.570 -1.182 -5.596 1.00 0.00 O ATOM 396 CB CYS A 66 -0.208 -0.517 -6.283 1.00 0.00 C ATOM 397 SG CYS A 66 0.972 0.513 -5.369 1.00 0.00 S ATOM 0 H CYS A 66 -1.480 1.780 -5.192 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.997 -0.198 -7.333 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -0.239 -1.506 -5.826 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.156 -0.648 -7.302 1.00 0.00 H new ATOM 401 N CYS A 67 -2.212 -0.346 -4.027 1.00 0.00 N ATOM 402 CA CYS A 67 -2.888 -0.900 -2.864 1.00 0.00 C ATOM 403 C CYS A 67 -4.353 -0.483 -2.661 1.00 0.00 C ATOM 404 O CYS A 67 -4.859 -0.637 -1.548 1.00 0.00 O ATOM 405 CB CYS A 67 -2.083 -0.520 -1.620 1.00 0.00 C ATOM 406 SG CYS A 67 -0.392 -1.059 -1.749 1.00 0.00 S ATOM 0 H CYS A 67 -1.430 0.259 -3.776 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.933 -1.975 -3.038 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.112 0.561 -1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.542 -0.966 -0.738 1.00 0.00 H new ATOM 410 N GLN A 68 -5.057 0.004 -3.679 1.00 0.00 N ATOM 411 CA GLN A 68 -6.404 0.534 -3.519 1.00 0.00 C ATOM 412 C GLN A 68 -7.458 -0.579 -3.626 1.00 0.00 C ATOM 413 O GLN A 68 -7.579 -1.444 -2.751 1.00 0.00 O ATOM 414 CB GLN A 68 -6.659 1.648 -4.543 1.00 0.00 C ATOM 415 CG GLN A 68 -5.753 2.874 -4.327 1.00 0.00 C ATOM 416 CD GLN A 68 -6.116 4.037 -5.250 1.00 0.00 C ATOM 417 OE1 GLN A 68 -7.096 3.984 -5.981 1.00 0.00 O ATOM 418 NE2 GLN A 68 -5.340 5.111 -5.243 1.00 0.00 N ATOM 0 H GLN A 68 -4.708 0.041 -4.637 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.490 0.961 -2.520 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -6.499 1.256 -5.547 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.702 1.958 -4.484 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.829 3.200 -3.290 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -4.715 2.589 -4.497 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.525 5.147 -4.631 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -5.558 5.901 -5.850 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 4.606 -0.889 1.705 1.00 0.00 CD HETATM 427 CD CD A 70 2.801 2.182 0.176 1.00 0.00 CD HETATM 428 CD CD A 71 0.684 -0.954 0.503 1.00 0.00 CD HETATM 429 CD CD A 72 0.849 0.809 -2.882 1.00 0.00 CD