USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 241 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 NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 171 ZNZN :(H bumps) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 TYR OH : rot 180:sc= -0.0855 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -3.36! K(o=-3.4!,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 54 1.360 0.000 0.000 1.00 0.00 N ATOM 2 CA PRO A 54 2.108 0.000 -1.245 1.00 0.00 C ATOM 3 C PRO A 54 2.074 -1.380 -1.906 1.00 0.00 C ATOM 4 O PRO A 54 3.038 -2.139 -1.817 1.00 0.00 O ATOM 5 CB PRO A 54 3.512 0.440 -0.861 1.00 0.00 C ATOM 6 CG PRO A 54 3.621 0.221 0.639 1.00 0.00 C ATOM 7 CD PRO A 54 2.218 0.000 1.181 1.00 0.00 C ATOM 0 HA PRO A 54 1.684 0.673 -1.990 1.00 0.00 H new ATOM 0 HB2 PRO A 54 4.263 -0.141 -1.396 1.00 0.00 H new ATOM 0 HB3 PRO A 54 3.677 1.487 -1.116 1.00 0.00 H new ATOM 0 HG2 PRO A 54 4.253 -0.640 0.854 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.084 1.084 1.118 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.147 -0.943 1.722 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.934 0.789 1.877 1.00 0.00 H new ATOM 15 N PRO A 55 0.924 -1.670 -2.571 1.00 0.00 N ATOM 16 CA PRO A 55 0.751 -2.945 -3.246 1.00 0.00 C ATOM 17 C PRO A 55 1.555 -2.990 -4.547 1.00 0.00 C ATOM 18 O PRO A 55 2.573 -3.674 -4.628 1.00 0.00 O ATOM 19 CB PRO A 55 -0.747 -3.072 -3.468 1.00 0.00 C ATOM 20 CG PRO A 55 -1.310 -1.667 -3.332 1.00 0.00 C ATOM 21 CD PRO A 55 -0.239 -0.796 -2.696 1.00 0.00 C ATOM 0 HA PRO A 55 1.126 -3.785 -2.662 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -0.962 -3.485 -4.454 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -1.195 -3.744 -2.736 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -1.593 -1.273 -4.308 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.211 -1.674 -2.718 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.016 0.073 -3.315 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.559 -0.421 -1.724 1.00 0.00 H new ATOM 29 N GLY A 56 1.066 -2.252 -5.532 1.00 0.00 N ATOM 30 CA GLY A 56 1.726 -2.199 -6.826 1.00 0.00 C ATOM 31 C GLY A 56 1.555 -3.517 -7.583 1.00 0.00 C ATOM 32 O GLY A 56 2.529 -4.229 -7.824 1.00 0.00 O ATOM 0 H GLY A 56 0.221 -1.686 -5.461 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.313 -1.381 -7.416 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.787 -1.989 -6.689 1.00 0.00 H new ATOM 36 N LEU A 57 0.311 -3.802 -7.937 1.00 0.00 N ATOM 37 CA LEU A 57 0.000 -5.023 -8.662 1.00 0.00 C ATOM 38 C LEU A 57 0.626 -4.956 -10.056 1.00 0.00 C ATOM 39 O LEU A 57 0.148 -4.223 -10.921 1.00 0.00 O ATOM 40 CB LEU A 57 -1.510 -5.267 -8.677 1.00 0.00 C ATOM 41 CG LEU A 57 -1.959 -6.669 -9.095 1.00 0.00 C ATOM 42 CD1 LEU A 57 -0.926 -7.720 -8.684 1.00 0.00 C ATOM 43 CD2 LEU A 57 -3.350 -6.986 -8.543 1.00 0.00 C ATOM 0 H LEU A 57 -0.494 -3.209 -7.736 1.00 0.00 H new ATOM 0 HA LEU A 57 0.434 -5.887 -8.158 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -1.901 -5.064 -7.680 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.968 -4.544 -9.352 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.030 -6.695 -10.182 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -1.269 -8.708 -8.993 1.00 0.00 H new ATOM 0 HD12 LEU A 57 0.027 -7.501 -9.165 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -0.799 -7.702 -7.602 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.645 -7.988 -8.855 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.330 -6.936 -7.454 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -4.068 -6.261 -8.926 1.00 0.00 H new ATOM 55 N CYS A 58 1.686 -5.731 -10.232 1.00 0.00 N ATOM 56 CA CYS A 58 2.383 -5.769 -11.506 1.00 0.00 C ATOM 57 C CYS A 58 1.339 -5.821 -12.623 1.00 0.00 C ATOM 58 O CYS A 58 0.757 -6.873 -12.885 1.00 0.00 O ATOM 59 CB CYS A 58 3.359 -6.945 -11.582 1.00 0.00 C ATOM 60 SG CYS A 58 4.249 -6.917 -13.181 1.00 0.00 S ATOM 0 H CYS A 58 2.079 -6.338 -9.513 1.00 0.00 H new ATOM 0 HA CYS A 58 2.990 -4.871 -11.618 1.00 0.00 H new ATOM 0 HB2 CYS A 58 4.071 -6.891 -10.759 1.00 0.00 H new ATOM 0 HB3 CYS A 58 2.818 -7.885 -11.474 1.00 0.00 H new ATOM 65 N PRO A 59 1.127 -4.642 -13.268 1.00 0.00 N ATOM 66 CA PRO A 59 0.163 -4.544 -14.350 1.00 0.00 C ATOM 67 C PRO A 59 0.707 -5.185 -15.629 1.00 0.00 C ATOM 68 O PRO A 59 0.042 -5.174 -16.664 1.00 0.00 O ATOM 69 CB PRO A 59 -0.108 -3.056 -14.501 1.00 0.00 C ATOM 70 CG PRO A 59 1.052 -2.349 -13.820 1.00 0.00 C ATOM 71 CD PRO A 59 1.798 -3.377 -12.984 1.00 0.00 C ATOM 0 HA PRO A 59 -0.760 -5.085 -14.141 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -0.173 -2.776 -15.552 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -1.057 -2.783 -14.039 1.00 0.00 H new ATOM 0 HG2 PRO A 59 1.716 -1.905 -14.561 1.00 0.00 H new ATOM 0 HG3 PRO A 59 0.688 -1.537 -13.191 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.853 -3.418 -13.256 1.00 0.00 H new ATOM 0 HD3 PRO A 59 1.752 -3.133 -11.923 1.00 0.00 H new ATOM 79 N ARG A 60 1.909 -5.729 -15.515 1.00 0.00 N ATOM 80 CA ARG A 60 2.550 -6.373 -16.648 1.00 0.00 C ATOM 81 C ARG A 60 2.127 -7.841 -16.732 1.00 0.00 C ATOM 82 O ARG A 60 1.422 -8.236 -17.660 1.00 0.00 O ATOM 83 CB ARG A 60 4.074 -6.294 -16.538 1.00 0.00 C ATOM 84 CG ARG A 60 4.656 -5.396 -17.632 1.00 0.00 C ATOM 85 CD ARG A 60 5.753 -6.124 -18.412 1.00 0.00 C ATOM 86 NE ARG A 60 7.084 -5.751 -17.882 1.00 0.00 N ATOM 87 CZ ARG A 60 8.231 -5.906 -18.556 1.00 0.00 C ATOM 88 NH1 ARG A 60 8.218 -6.427 -19.790 1.00 0.00 N ATOM 89 NH2 ARG A 60 9.392 -5.540 -17.996 1.00 0.00 N ATOM 0 H ARG A 60 2.456 -5.737 -14.654 1.00 0.00 H new ATOM 0 HA ARG A 60 2.235 -5.848 -17.550 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.352 -5.906 -15.558 1.00 0.00 H new ATOM 0 HB3 ARG A 60 4.500 -7.294 -16.618 1.00 0.00 H new ATOM 0 HG2 ARG A 60 3.864 -5.087 -18.314 1.00 0.00 H new ATOM 0 HG3 ARG A 60 5.063 -4.489 -17.185 1.00 0.00 H new ATOM 0 HD2 ARG A 60 5.611 -7.202 -18.335 1.00 0.00 H new ATOM 0 HD3 ARG A 60 5.689 -5.869 -19.470 1.00 0.00 H new ATOM 0 HE ARG A 60 7.130 -5.351 -16.945 1.00 0.00 H new ATOM 0 HH11 ARG A 60 7.334 -6.706 -20.217 1.00 0.00 H new ATOM 0 HH12 ARG A 60 9.092 -6.545 -20.303 1.00 0.00 H new ATOM 0 HH21 ARG A 60 9.402 -5.143 -17.056 1.00 0.00 H new ATOM 0 HH22 ARG A 60 10.265 -5.658 -18.509 1.00 0.00 H new ATOM 103 N CYS A 61 2.576 -8.610 -15.751 1.00 0.00 N ATOM 104 CA CYS A 61 2.253 -10.026 -15.703 1.00 0.00 C ATOM 105 C CYS A 61 0.884 -10.184 -15.038 1.00 0.00 C ATOM 106 O CYS A 61 0.109 -11.066 -15.407 1.00 0.00 O ATOM 107 CB CYS A 61 3.336 -10.829 -14.978 1.00 0.00 C ATOM 108 SG CYS A 61 3.396 -10.346 -13.213 1.00 0.00 S ATOM 0 H CYS A 61 3.161 -8.279 -14.983 1.00 0.00 H new ATOM 0 HA CYS A 61 2.212 -10.427 -16.716 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.129 -11.896 -15.065 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.305 -10.653 -15.445 1.00 0.00 H new ATOM 113 N LYS A 62 0.628 -9.317 -14.070 1.00 0.00 N ATOM 114 CA LYS A 62 -0.634 -9.349 -13.351 1.00 0.00 C ATOM 115 C LYS A 62 -0.769 -10.690 -12.627 1.00 0.00 C ATOM 116 O LYS A 62 -1.831 -11.310 -12.655 1.00 0.00 O ATOM 117 CB LYS A 62 -1.797 -9.040 -14.296 1.00 0.00 C ATOM 118 CG LYS A 62 -2.848 -8.169 -13.606 1.00 0.00 C ATOM 119 CD LYS A 62 -4.047 -9.007 -13.157 1.00 0.00 C ATOM 120 CE LYS A 62 -4.988 -9.290 -14.330 1.00 0.00 C ATOM 121 NZ LYS A 62 -5.224 -10.745 -14.466 1.00 0.00 N ATOM 0 H LYS A 62 1.273 -8.588 -13.767 1.00 0.00 H new ATOM 0 HA LYS A 62 -0.658 -8.571 -12.588 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -1.423 -8.530 -15.184 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -2.254 -9.971 -14.632 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -2.404 -7.672 -12.744 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -3.182 -7.387 -14.288 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -3.699 -9.948 -12.731 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -4.588 -8.482 -12.370 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -5.936 -8.775 -14.176 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -4.558 -8.898 -15.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -5.865 -10.919 -15.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -4.319 -11.229 -14.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -5.654 -11.110 -13.592 1.00 0.00 H new ATOM 135 N LYS A 63 0.322 -11.098 -11.996 1.00 0.00 N ATOM 136 CA LYS A 63 0.338 -12.354 -11.266 1.00 0.00 C ATOM 137 C LYS A 63 1.001 -12.138 -9.903 1.00 0.00 C ATOM 138 O LYS A 63 1.305 -13.099 -9.198 1.00 0.00 O ATOM 139 CB LYS A 63 0.997 -13.452 -12.103 1.00 0.00 C ATOM 140 CG LYS A 63 -0.054 -14.288 -12.836 1.00 0.00 C ATOM 141 CD LYS A 63 0.557 -14.997 -14.046 1.00 0.00 C ATOM 142 CE LYS A 63 -0.032 -14.459 -15.352 1.00 0.00 C ATOM 143 NZ LYS A 63 -0.265 -15.563 -16.310 1.00 0.00 N ATOM 0 H LYS A 63 1.201 -10.581 -11.975 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.679 -12.697 -11.076 1.00 0.00 H new ATOM 0 HB2 LYS A 63 1.679 -13.004 -12.826 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.595 -14.096 -11.458 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -0.478 -15.025 -12.154 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.873 -13.646 -13.161 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.638 -14.858 -14.046 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.374 -16.069 -13.975 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.970 -13.942 -15.149 1.00 0.00 H new ATOM 0 HE3 LYS A 63 0.647 -13.727 -15.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -0.665 -15.180 -17.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 0.636 -16.039 -16.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -0.930 -16.247 -15.896 1.00 0.00 H new ATOM 157 N GLY A 64 1.204 -10.871 -9.574 1.00 0.00 N ATOM 158 CA GLY A 64 1.825 -10.517 -8.309 1.00 0.00 C ATOM 159 C GLY A 64 2.101 -9.014 -8.235 1.00 0.00 C ATOM 160 O GLY A 64 2.022 -8.314 -9.244 1.00 0.00 O ATOM 0 H GLY A 64 0.950 -10.077 -10.161 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.175 -10.812 -7.485 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.758 -11.068 -8.191 1.00 0.00 H new ATOM 164 N TYR A 65 2.418 -8.561 -7.031 1.00 0.00 N ATOM 165 CA TYR A 65 2.705 -7.154 -6.812 1.00 0.00 C ATOM 166 C TYR A 65 4.211 -6.888 -6.859 1.00 0.00 C ATOM 167 O TYR A 65 4.972 -7.473 -6.089 1.00 0.00 O ATOM 168 CB TYR A 65 2.185 -6.830 -5.410 1.00 0.00 C ATOM 169 CG TYR A 65 0.659 -6.814 -5.301 1.00 0.00 C ATOM 170 CD1 TYR A 65 -0.038 -5.648 -5.540 1.00 0.00 C ATOM 171 CD2 TYR A 65 -0.020 -7.967 -4.963 1.00 0.00 C ATOM 172 CE1 TYR A 65 -1.474 -5.633 -5.437 1.00 0.00 C ATOM 173 CE2 TYR A 65 -1.456 -7.953 -4.860 1.00 0.00 C ATOM 174 CZ TYR A 65 -2.112 -6.786 -5.102 1.00 0.00 C ATOM 175 OH TYR A 65 -3.469 -6.772 -5.005 1.00 0.00 O ATOM 0 H TYR A 65 2.482 -9.144 -6.197 1.00 0.00 H new ATOM 0 HA TYR A 65 2.236 -6.542 -7.583 1.00 0.00 H new ATOM 0 HB2 TYR A 65 2.582 -7.564 -4.708 1.00 0.00 H new ATOM 0 HB3 TYR A 65 2.571 -5.857 -5.106 1.00 0.00 H new ATOM 0 HD1 TYR A 65 0.494 -4.746 -5.805 1.00 0.00 H new ATOM 0 HD2 TYR A 65 0.526 -8.880 -4.776 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -2.032 -4.727 -5.622 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -2.000 -8.848 -4.597 1.00 0.00 H new ATOM 0 HH TYR A 65 -3.789 -7.665 -4.760 1.00 0.00 H new ATOM 185 N HIS A 66 4.597 -6.006 -7.769 1.00 0.00 N ATOM 186 CA HIS A 66 5.998 -5.656 -7.926 1.00 0.00 C ATOM 187 C HIS A 66 6.153 -4.661 -9.078 1.00 0.00 C ATOM 188 O HIS A 66 5.186 -4.359 -9.776 1.00 0.00 O ATOM 189 CB HIS A 66 6.854 -6.911 -8.107 1.00 0.00 C ATOM 190 CG HIS A 66 6.363 -7.838 -9.193 1.00 0.00 C ATOM 191 ND1 HIS A 66 5.786 -9.067 -8.925 1.00 0.00 N ATOM 192 CD2 HIS A 66 6.368 -7.703 -10.550 1.00 0.00 C ATOM 193 CE1 HIS A 66 5.463 -9.637 -10.076 1.00 0.00 C ATOM 194 NE2 HIS A 66 5.825 -8.791 -11.082 1.00 0.00 N ATOM 0 H HIS A 66 3.963 -5.523 -8.406 1.00 0.00 H new ATOM 0 HA HIS A 66 6.358 -5.168 -7.020 1.00 0.00 H new ATOM 0 HB2 HIS A 66 7.877 -6.611 -8.335 1.00 0.00 H new ATOM 0 HB3 HIS A 66 6.884 -7.457 -7.164 1.00 0.00 H new ATOM 0 HD1 HIS A 66 5.635 -9.466 -7.998 1.00 0.00 H new ATOM 0 HD2 HIS A 66 6.749 -6.855 -11.099 1.00 0.00 H new ATOM 0 HE1 HIS A 66 4.995 -10.603 -10.197 1.00 0.00 H new ATOM 202 N TRP A 67 7.376 -4.179 -9.240 1.00 0.00 N ATOM 203 CA TRP A 67 7.670 -3.224 -10.295 1.00 0.00 C ATOM 204 C TRP A 67 7.944 -4.008 -11.580 1.00 0.00 C ATOM 205 O TRP A 67 8.430 -5.137 -11.530 1.00 0.00 O ATOM 206 CB TRP A 67 8.827 -2.305 -9.897 1.00 0.00 C ATOM 207 CG TRP A 67 8.480 -1.313 -8.786 1.00 0.00 C ATOM 208 CD1 TRP A 67 8.548 -1.500 -7.461 1.00 0.00 C ATOM 209 CD2 TRP A 67 8.004 0.039 -8.959 1.00 0.00 C ATOM 210 NE1 TRP A 67 8.153 -0.373 -6.770 1.00 0.00 N ATOM 211 CE2 TRP A 67 7.811 0.592 -7.709 1.00 0.00 C ATOM 212 CE3 TRP A 67 7.745 0.770 -10.131 1.00 0.00 C ATOM 213 CZ2 TRP A 67 7.352 1.900 -7.513 1.00 0.00 C ATOM 214 CZ3 TRP A 67 7.286 2.075 -9.918 1.00 0.00 C ATOM 215 CH2 TRP A 67 7.087 2.647 -8.667 1.00 0.00 C ATOM 0 H TRP A 67 8.175 -4.432 -8.659 1.00 0.00 H new ATOM 0 HA TRP A 67 6.820 -2.564 -10.465 1.00 0.00 H new ATOM 0 HB2 TRP A 67 9.669 -2.917 -9.573 1.00 0.00 H new ATOM 0 HB3 TRP A 67 9.156 -1.750 -10.776 1.00 0.00 H new ATOM 0 HD1 TRP A 67 8.871 -2.418 -6.993 1.00 0.00 H new ATOM 0 HE1 TRP A 67 8.118 -0.268 -5.756 1.00 0.00 H new ATOM 0 HE3 TRP A 67 7.889 0.357 -11.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 7.210 2.311 -6.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 7.071 2.680 -10.787 1.00 0.00 H new ATOM 0 HH2 TRP A 67 6.730 3.663 -8.586 1.00 0.00 H new ATOM 226 N LYS A 68 7.620 -3.379 -12.700 1.00 0.00 N ATOM 227 CA LYS A 68 7.825 -4.005 -13.996 1.00 0.00 C ATOM 228 C LYS A 68 9.277 -4.473 -14.107 1.00 0.00 C ATOM 229 O LYS A 68 9.538 -5.619 -14.472 1.00 0.00 O ATOM 230 CB LYS A 68 7.396 -3.060 -15.120 1.00 0.00 C ATOM 231 CG LYS A 68 5.942 -2.618 -14.941 1.00 0.00 C ATOM 232 CD LYS A 68 5.750 -1.170 -15.394 1.00 0.00 C ATOM 233 CE LYS A 68 4.271 -0.865 -15.640 1.00 0.00 C ATOM 234 NZ LYS A 68 4.090 0.555 -16.018 1.00 0.00 N ATOM 0 H LYS A 68 7.217 -2.443 -12.737 1.00 0.00 H new ATOM 0 HA LYS A 68 7.196 -4.890 -14.096 1.00 0.00 H new ATOM 0 HB2 LYS A 68 8.047 -2.186 -15.133 1.00 0.00 H new ATOM 0 HB3 LYS A 68 7.512 -3.558 -16.083 1.00 0.00 H new ATOM 0 HG2 LYS A 68 5.286 -3.272 -15.515 1.00 0.00 H new ATOM 0 HG3 LYS A 68 5.654 -2.717 -13.894 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.144 -0.493 -14.636 1.00 0.00 H new ATOM 0 HD3 LYS A 68 6.319 -0.992 -16.307 1.00 0.00 H new ATOM 0 HE2 LYS A 68 3.887 -1.510 -16.431 1.00 0.00 H new ATOM 0 HE3 LYS A 68 3.694 -1.085 -14.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 3.081 0.745 -16.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 4.437 1.165 -15.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 4.625 0.754 -16.888 1.00 0.00 H new ATOM 248 N SER A 69 10.185 -3.564 -13.785 1.00 0.00 N ATOM 249 CA SER A 69 11.605 -3.870 -13.844 1.00 0.00 C ATOM 250 C SER A 69 11.962 -4.903 -12.773 1.00 0.00 C ATOM 251 O SER A 69 12.991 -5.571 -12.869 1.00 0.00 O ATOM 252 CB SER A 69 12.448 -2.606 -13.664 1.00 0.00 C ATOM 253 OG SER A 69 12.116 -1.907 -12.468 1.00 0.00 O ATOM 0 H SER A 69 9.966 -2.615 -13.482 1.00 0.00 H new ATOM 0 HA SER A 69 11.826 -4.284 -14.828 1.00 0.00 H new ATOM 0 HB2 SER A 69 13.504 -2.875 -13.645 1.00 0.00 H new ATOM 0 HB3 SER A 69 12.302 -1.948 -14.521 1.00 0.00 H new ATOM 0 HG SER A 69 12.678 -1.108 -12.390 1.00 0.00 H new ATOM 259 N GLU A 70 11.093 -5.002 -11.778 1.00 0.00 N ATOM 260 CA GLU A 70 11.304 -5.942 -10.691 1.00 0.00 C ATOM 261 C GLU A 70 10.555 -7.248 -10.966 1.00 0.00 C ATOM 262 O GLU A 70 10.697 -8.217 -10.221 1.00 0.00 O ATOM 263 CB GLU A 70 10.878 -5.337 -9.352 1.00 0.00 C ATOM 264 CG GLU A 70 11.863 -4.257 -8.900 1.00 0.00 C ATOM 265 CD GLU A 70 12.830 -4.803 -7.847 1.00 0.00 C ATOM 266 OE1 GLU A 70 12.367 -5.618 -7.020 1.00 0.00 O ATOM 267 OE2 GLU A 70 14.010 -4.393 -7.894 1.00 0.00 O ATOM 0 H GLU A 70 10.241 -4.446 -11.702 1.00 0.00 H new ATOM 0 HA GLU A 70 12.370 -6.163 -10.629 1.00 0.00 H new ATOM 0 HB2 GLU A 70 9.880 -4.909 -9.444 1.00 0.00 H new ATOM 0 HB3 GLU A 70 10.820 -6.121 -8.597 1.00 0.00 H new ATOM 0 HG2 GLU A 70 12.425 -3.889 -9.759 1.00 0.00 H new ATOM 0 HG3 GLU A 70 11.315 -3.408 -8.491 1.00 0.00 H new ATOM 274 N CYS A 71 9.775 -7.232 -12.036 1.00 0.00 N ATOM 275 CA CYS A 71 9.004 -8.402 -12.418 1.00 0.00 C ATOM 276 C CYS A 71 9.956 -9.597 -12.504 1.00 0.00 C ATOM 277 O CYS A 71 10.855 -9.620 -13.343 1.00 0.00 O ATOM 278 CB CYS A 71 8.249 -8.179 -13.730 1.00 0.00 C ATOM 279 SG CYS A 71 7.287 -9.674 -14.161 1.00 0.00 S ATOM 0 H CYS A 71 9.660 -6.426 -12.651 1.00 0.00 H new ATOM 0 HA CYS A 71 8.241 -8.599 -11.665 1.00 0.00 H new ATOM 0 HB2 CYS A 71 7.582 -7.322 -13.634 1.00 0.00 H new ATOM 0 HB3 CYS A 71 8.953 -7.947 -14.529 1.00 0.00 H new ATOM 284 N LYS A 72 9.725 -10.561 -11.625 1.00 0.00 N ATOM 285 CA LYS A 72 10.550 -11.756 -11.591 1.00 0.00 C ATOM 286 C LYS A 72 9.742 -12.944 -12.117 1.00 0.00 C ATOM 287 O LYS A 72 10.154 -14.094 -11.971 1.00 0.00 O ATOM 288 CB LYS A 72 11.120 -11.974 -10.188 1.00 0.00 C ATOM 289 CG LYS A 72 12.451 -12.728 -10.247 1.00 0.00 C ATOM 290 CD LYS A 72 12.607 -13.659 -9.044 1.00 0.00 C ATOM 291 CE LYS A 72 12.255 -15.101 -9.416 1.00 0.00 C ATOM 292 NZ LYS A 72 12.853 -16.047 -8.449 1.00 0.00 N ATOM 0 H LYS A 72 8.978 -10.539 -10.931 1.00 0.00 H new ATOM 0 HA LYS A 72 11.413 -11.641 -12.247 1.00 0.00 H new ATOM 0 HB2 LYS A 72 11.265 -11.012 -9.697 1.00 0.00 H new ATOM 0 HB3 LYS A 72 10.406 -12.535 -9.585 1.00 0.00 H new ATOM 0 HG2 LYS A 72 12.504 -13.307 -11.169 1.00 0.00 H new ATOM 0 HG3 LYS A 72 13.276 -12.016 -10.270 1.00 0.00 H new ATOM 0 HD2 LYS A 72 13.632 -13.615 -8.676 1.00 0.00 H new ATOM 0 HD3 LYS A 72 11.962 -13.321 -8.233 1.00 0.00 H new ATOM 0 HE2 LYS A 72 11.172 -15.224 -9.432 1.00 0.00 H new ATOM 0 HE3 LYS A 72 12.616 -15.322 -10.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 12.604 -17.021 -8.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 13.888 -15.940 -8.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 12.488 -15.846 -7.496 1.00 0.00 H new ATOM 306 N SER A 73 8.606 -12.625 -12.719 1.00 0.00 N ATOM 307 CA SER A 73 7.736 -13.652 -13.268 1.00 0.00 C ATOM 308 C SER A 73 8.369 -14.257 -14.523 1.00 0.00 C ATOM 309 O SER A 73 9.462 -13.861 -14.925 1.00 0.00 O ATOM 310 CB SER A 73 6.352 -13.086 -13.592 1.00 0.00 C ATOM 311 OG SER A 73 5.339 -13.645 -12.760 1.00 0.00 O ATOM 0 H SER A 73 8.268 -11.670 -12.839 1.00 0.00 H new ATOM 0 HA SER A 73 7.613 -14.433 -12.518 1.00 0.00 H new ATOM 0 HB2 SER A 73 6.365 -12.003 -13.469 1.00 0.00 H new ATOM 0 HB3 SER A 73 6.114 -13.286 -14.637 1.00 0.00 H new ATOM 0 HG SER A 73 4.471 -13.257 -12.996 1.00 0.00 H new ATOM 317 N LYS A 74 7.654 -15.208 -15.107 1.00 0.00 N ATOM 318 CA LYS A 74 8.132 -15.872 -16.308 1.00 0.00 C ATOM 319 C LYS A 74 7.783 -15.020 -17.530 1.00 0.00 C ATOM 320 O LYS A 74 8.671 -14.507 -18.208 1.00 0.00 O ATOM 321 CB LYS A 74 7.592 -17.302 -16.381 1.00 0.00 C ATOM 322 CG LYS A 74 8.654 -18.312 -15.940 1.00 0.00 C ATOM 323 CD LYS A 74 8.065 -19.339 -14.971 1.00 0.00 C ATOM 324 CE LYS A 74 8.790 -20.681 -15.087 1.00 0.00 C ATOM 325 NZ LYS A 74 7.873 -21.722 -15.601 1.00 0.00 N ATOM 0 H LYS A 74 6.748 -15.534 -14.771 1.00 0.00 H new ATOM 0 HA LYS A 74 9.218 -15.967 -16.284 1.00 0.00 H new ATOM 0 HB2 LYS A 74 6.711 -17.395 -15.746 1.00 0.00 H new ATOM 0 HB3 LYS A 74 7.275 -17.523 -17.400 1.00 0.00 H new ATOM 0 HG2 LYS A 74 9.061 -18.822 -16.813 1.00 0.00 H new ATOM 0 HG3 LYS A 74 9.482 -17.789 -15.462 1.00 0.00 H new ATOM 0 HD2 LYS A 74 8.143 -18.967 -13.949 1.00 0.00 H new ATOM 0 HD3 LYS A 74 7.004 -19.475 -15.181 1.00 0.00 H new ATOM 0 HE2 LYS A 74 9.647 -20.582 -15.753 1.00 0.00 H new ATOM 0 HE3 LYS A 74 9.177 -20.978 -14.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 8.381 -22.627 -15.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 7.068 -21.828 -14.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 7.524 -21.444 -16.541 1.00 0.00 H new ATOM 339 N PHE A 75 6.486 -14.896 -17.774 1.00 0.00 N ATOM 340 CA PHE A 75 6.008 -14.115 -18.903 1.00 0.00 C ATOM 341 C PHE A 75 4.881 -13.173 -18.478 1.00 0.00 C ATOM 342 O PHE A 75 4.174 -13.441 -17.508 1.00 0.00 O ATOM 343 CB PHE A 75 5.467 -15.106 -19.935 1.00 0.00 C ATOM 344 CG PHE A 75 6.552 -15.786 -20.773 1.00 0.00 C ATOM 345 CD1 PHE A 75 6.995 -15.199 -21.918 1.00 0.00 C ATOM 346 CD2 PHE A 75 7.074 -16.977 -20.374 1.00 0.00 C ATOM 347 CE1 PHE A 75 8.001 -15.830 -22.696 1.00 0.00 C ATOM 348 CE2 PHE A 75 8.081 -17.607 -21.152 1.00 0.00 C ATOM 349 CZ PHE A 75 8.523 -17.021 -22.296 1.00 0.00 C ATOM 0 H PHE A 75 5.752 -15.323 -17.209 1.00 0.00 H new ATOM 0 HA PHE A 75 6.819 -13.509 -19.307 1.00 0.00 H new ATOM 0 HB2 PHE A 75 4.887 -15.872 -19.419 1.00 0.00 H new ATOM 0 HB3 PHE A 75 4.782 -14.583 -20.602 1.00 0.00 H new ATOM 0 HD1 PHE A 75 6.581 -14.253 -22.235 1.00 0.00 H new ATOM 0 HD2 PHE A 75 6.723 -17.443 -19.466 1.00 0.00 H new ATOM 0 HE1 PHE A 75 8.352 -15.365 -23.605 1.00 0.00 H new ATOM 0 HE2 PHE A 75 8.496 -18.552 -20.835 1.00 0.00 H new ATOM 0 HZ PHE A 75 9.289 -17.501 -22.888 1.00 0.00 H new ATOM 359 N ASP A 76 4.746 -12.088 -19.227 1.00 0.00 N ATOM 360 CA ASP A 76 3.717 -11.103 -18.941 1.00 0.00 C ATOM 361 C ASP A 76 2.810 -10.950 -20.164 1.00 0.00 C ATOM 362 O ASP A 76 2.988 -11.644 -21.164 1.00 0.00 O ATOM 363 CB ASP A 76 4.331 -9.737 -18.633 1.00 0.00 C ATOM 364 CG ASP A 76 4.699 -8.902 -19.862 1.00 0.00 C ATOM 365 OD1 ASP A 76 3.766 -8.577 -20.628 1.00 0.00 O ATOM 366 OD2 ASP A 76 5.905 -8.608 -20.007 1.00 0.00 O ATOM 0 H ASP A 76 5.333 -11.870 -20.032 1.00 0.00 H new ATOM 0 HA ASP A 76 3.153 -11.447 -18.074 1.00 0.00 H new ATOM 0 HB2 ASP A 76 3.629 -9.169 -18.023 1.00 0.00 H new ATOM 0 HB3 ASP A 76 5.228 -9.886 -18.031 1.00 0.00 H new ATOM 371 N LYS A 77 1.858 -10.036 -20.044 1.00 0.00 N ATOM 372 CA LYS A 77 0.923 -9.783 -21.127 1.00 0.00 C ATOM 373 C LYS A 77 1.655 -9.903 -22.465 1.00 0.00 C ATOM 374 O LYS A 77 2.866 -9.698 -22.535 1.00 0.00 O ATOM 375 CB LYS A 77 0.224 -8.437 -20.928 1.00 0.00 C ATOM 376 CG LYS A 77 -1.269 -8.542 -21.245 1.00 0.00 C ATOM 377 CD LYS A 77 -1.839 -7.183 -21.657 1.00 0.00 C ATOM 378 CE LYS A 77 -2.731 -6.606 -20.556 1.00 0.00 C ATOM 379 NZ LYS A 77 -4.159 -6.745 -20.920 1.00 0.00 N ATOM 0 H LYS A 77 1.714 -9.462 -19.213 1.00 0.00 H new ATOM 0 HA LYS A 77 0.130 -10.531 -21.128 1.00 0.00 H new ATOM 0 HB2 LYS A 77 0.358 -8.102 -19.899 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.684 -7.686 -21.570 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -1.424 -9.264 -22.047 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.804 -8.915 -20.372 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.023 -6.492 -21.869 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -2.414 -7.289 -22.577 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -2.537 -7.122 -19.615 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -2.490 -5.555 -20.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -4.751 -6.348 -20.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -4.343 -6.233 -21.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -4.388 -7.751 -21.048 1.00 0.00 H new ATOM 393 N ASP A 78 0.890 -10.235 -23.494 1.00 0.00 N ATOM 394 CA ASP A 78 1.450 -10.385 -24.826 1.00 0.00 C ATOM 395 C ASP A 78 2.471 -11.525 -24.820 1.00 0.00 C ATOM 396 O ASP A 78 3.203 -11.713 -25.790 1.00 0.00 O ATOM 397 CB ASP A 78 2.170 -9.109 -25.268 1.00 0.00 C ATOM 398 CG ASP A 78 3.153 -9.289 -26.426 1.00 0.00 C ATOM 399 OD1 ASP A 78 2.695 -9.171 -27.583 1.00 0.00 O ATOM 400 OD2 ASP A 78 4.341 -9.541 -26.129 1.00 0.00 O ATOM 0 H ASP A 78 -0.114 -10.405 -23.432 1.00 0.00 H new ATOM 0 HA ASP A 78 0.631 -10.594 -25.514 1.00 0.00 H new ATOM 0 HB2 ASP A 78 1.423 -8.370 -25.557 1.00 0.00 H new ATOM 0 HB3 ASP A 78 2.709 -8.700 -24.414 1.00 0.00 H new ATOM 405 N GLY A 79 2.486 -12.257 -23.716 1.00 0.00 N ATOM 406 CA GLY A 79 3.405 -13.373 -23.570 1.00 0.00 C ATOM 407 C GLY A 79 4.858 -12.902 -23.653 1.00 0.00 C ATOM 408 O GLY A 79 5.703 -13.584 -24.231 1.00 0.00 O ATOM 0 H GLY A 79 1.876 -12.099 -22.914 1.00 0.00 H new ATOM 0 HA2 GLY A 79 3.233 -13.867 -22.614 1.00 0.00 H new ATOM 0 HA3 GLY A 79 3.213 -14.111 -24.349 1.00 0.00 H new ATOM 412 N ASN A 80 5.104 -11.739 -23.068 1.00 0.00 N ATOM 413 CA ASN A 80 6.441 -11.169 -23.068 1.00 0.00 C ATOM 414 C ASN A 80 7.293 -11.878 -22.014 1.00 0.00 C ATOM 415 O ASN A 80 6.821 -12.154 -20.912 1.00 0.00 O ATOM 416 CB ASN A 80 6.404 -9.679 -22.723 1.00 0.00 C ATOM 417 CG ASN A 80 6.152 -8.833 -23.973 1.00 0.00 C ATOM 418 OD1 ASN A 80 7.007 -8.673 -24.829 1.00 0.00 O ATOM 419 ND2 ASN A 80 4.934 -8.301 -24.030 1.00 0.00 N ATOM 0 H ASN A 80 4.400 -11.176 -22.591 1.00 0.00 H new ATOM 0 HA ASN A 80 6.863 -11.298 -24.065 1.00 0.00 H new ATOM 0 HB2 ASN A 80 5.621 -9.491 -21.989 1.00 0.00 H new ATOM 0 HB3 ASN A 80 7.348 -9.385 -22.264 1.00 0.00 H new ATOM 0 HD21 ASN A 80 4.668 -7.719 -24.825 1.00 0.00 H new ATOM 0 HD22 ASN A 80 4.266 -8.475 -23.279 1.00 0.00 H new ATOM 426 N PRO A 81 8.567 -12.158 -22.398 1.00 0.00 N ATOM 427 CA PRO A 81 9.490 -12.829 -21.499 1.00 0.00 C ATOM 428 C PRO A 81 9.991 -11.873 -20.414 1.00 0.00 C ATOM 429 O PRO A 81 10.305 -10.718 -20.697 1.00 0.00 O ATOM 430 CB PRO A 81 10.604 -13.348 -22.393 1.00 0.00 C ATOM 431 CG PRO A 81 10.505 -12.555 -23.686 1.00 0.00 C ATOM 432 CD PRO A 81 9.161 -11.845 -23.695 1.00 0.00 C ATOM 0 HA PRO A 81 9.023 -13.648 -20.952 1.00 0.00 H new ATOM 0 HB2 PRO A 81 11.578 -13.209 -21.924 1.00 0.00 H new ATOM 0 HB3 PRO A 81 10.489 -14.416 -22.580 1.00 0.00 H new ATOM 0 HG2 PRO A 81 11.319 -11.833 -23.754 1.00 0.00 H new ATOM 0 HG3 PRO A 81 10.593 -13.217 -24.548 1.00 0.00 H new ATOM 0 HD2 PRO A 81 9.282 -10.770 -23.826 1.00 0.00 H new ATOM 0 HD3 PRO A 81 8.533 -12.197 -24.513 1.00 0.00 H new ATOM 440 N LEU A 82 10.050 -12.390 -19.196 1.00 0.00 N ATOM 441 CA LEU A 82 10.507 -11.596 -18.067 1.00 0.00 C ATOM 442 C LEU A 82 11.902 -12.066 -17.652 1.00 0.00 C ATOM 443 O LEU A 82 12.293 -13.196 -17.941 1.00 0.00 O ATOM 444 CB LEU A 82 9.481 -11.637 -16.933 1.00 0.00 C ATOM 445 CG LEU A 82 8.203 -10.826 -17.155 1.00 0.00 C ATOM 446 CD1 LEU A 82 8.010 -10.502 -18.638 1.00 0.00 C ATOM 447 CD2 LEU A 82 6.988 -11.545 -16.563 1.00 0.00 C ATOM 0 H LEU A 82 9.789 -13.349 -18.965 1.00 0.00 H new ATOM 0 HA LEU A 82 10.594 -10.547 -18.348 1.00 0.00 H new ATOM 0 HB2 LEU A 82 9.202 -12.676 -16.759 1.00 0.00 H new ATOM 0 HB3 LEU A 82 9.961 -11.279 -16.022 1.00 0.00 H new ATOM 0 HG LEU A 82 8.305 -9.877 -16.628 1.00 0.00 H new ATOM 0 HD11 LEU A 82 7.094 -9.925 -18.768 1.00 0.00 H new ATOM 0 HD12 LEU A 82 8.859 -9.921 -18.997 1.00 0.00 H new ATOM 0 HD13 LEU A 82 7.939 -11.429 -19.207 1.00 0.00 H new ATOM 0 HD21 LEU A 82 6.093 -10.948 -16.734 1.00 0.00 H new ATOM 0 HD22 LEU A 82 6.872 -12.518 -17.041 1.00 0.00 H new ATOM 0 HD23 LEU A 82 7.133 -11.682 -15.491 1.00 0.00 H new ATOM 459 N PRO A 83 12.635 -11.151 -16.961 1.00 0.00 N ATOM 460 CA PRO A 83 13.978 -11.460 -16.502 1.00 0.00 C ATOM 461 C PRO A 83 13.943 -12.396 -15.293 1.00 0.00 C ATOM 462 O PRO A 83 12.882 -12.634 -14.718 1.00 0.00 O ATOM 463 CB PRO A 83 14.608 -10.112 -16.192 1.00 0.00 C ATOM 464 CG PRO A 83 13.452 -9.136 -16.043 1.00 0.00 C ATOM 465 CD PRO A 83 12.204 -9.804 -16.600 1.00 0.00 C ATOM 0 HA PRO A 83 14.564 -11.996 -17.248 1.00 0.00 H new ATOM 0 HB2 PRO A 83 15.200 -10.159 -15.278 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.280 -9.802 -16.992 1.00 0.00 H new ATOM 0 HG2 PRO A 83 13.308 -8.871 -14.995 1.00 0.00 H new ATOM 0 HG3 PRO A 83 13.662 -8.211 -16.580 1.00 0.00 H new ATOM 0 HD2 PRO A 83 11.404 -9.829 -15.860 1.00 0.00 H new ATOM 0 HD3 PRO A 83 11.820 -9.266 -17.466 1.00 0.00 H new ATOM 473 N PRO A 84 15.147 -12.916 -14.933 1.00 0.00 N ATOM 474 CA PRO A 84 15.264 -13.821 -13.802 1.00 0.00 C ATOM 475 C PRO A 84 15.157 -13.061 -12.478 1.00 0.00 C ATOM 476 O PRO A 84 16.099 -12.384 -12.070 1.00 0.00 O ATOM 477 CB PRO A 84 16.607 -14.508 -13.985 1.00 0.00 C ATOM 478 CG PRO A 84 17.395 -13.634 -14.947 1.00 0.00 C ATOM 479 CD PRO A 84 16.425 -12.657 -15.590 1.00 0.00 C ATOM 0 HA PRO A 84 14.458 -14.554 -13.765 1.00 0.00 H new ATOM 0 HB2 PRO A 84 17.127 -14.608 -13.033 1.00 0.00 H new ATOM 0 HB3 PRO A 84 16.480 -15.514 -14.386 1.00 0.00 H new ATOM 0 HG2 PRO A 84 18.182 -13.098 -14.418 1.00 0.00 H new ATOM 0 HG3 PRO A 84 17.881 -14.245 -15.707 1.00 0.00 H new ATOM 0 HD2 PRO A 84 16.745 -11.626 -15.441 1.00 0.00 H new ATOM 0 HD3 PRO A 84 16.357 -12.817 -16.666 1.00 0.00 H new TER 487 PRO A 84 HETATM 488 ZN ZN A 171 5.356 -9.038 -13.079 1.00 0.00 ZN