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 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= -3.2! K(o=-3.2!,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 2.529 -2.363 -1.323 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 1.516 -1.410 -3.146 1.00 0.00 N ATOM 16 CA PRO A 55 1.416 -2.652 -3.892 1.00 0.00 C ATOM 17 C PRO A 55 2.777 -3.064 -4.457 1.00 0.00 C ATOM 18 O PRO A 55 2.970 -3.079 -5.672 1.00 0.00 O ATOM 19 CB PRO A 55 0.382 -2.381 -4.972 1.00 0.00 C ATOM 20 CG PRO A 55 0.283 -0.868 -5.084 1.00 0.00 C ATOM 21 CD PRO A 55 0.967 -0.265 -3.867 1.00 0.00 C ATOM 0 HA PRO A 55 1.110 -3.493 -3.269 1.00 0.00 H new ATOM 0 HB2 PRO A 55 0.683 -2.824 -5.921 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -0.582 -2.817 -4.708 1.00 0.00 H new ATOM 0 HG2 PRO A 55 0.760 -0.521 -6.001 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -0.760 -0.556 -5.129 1.00 0.00 H new ATOM 0 HD2 PRO A 55 1.752 0.433 -4.159 1.00 0.00 H new ATOM 0 HD3 PRO A 55 0.260 0.290 -3.250 1.00 0.00 H new ATOM 29 N GLY A 56 3.686 -3.387 -3.549 1.00 0.00 N ATOM 30 CA GLY A 56 5.023 -3.797 -3.941 1.00 0.00 C ATOM 31 C GLY A 56 5.731 -4.528 -2.798 1.00 0.00 C ATOM 32 O GLY A 56 5.095 -4.923 -1.822 1.00 0.00 O ATOM 0 H GLY A 56 3.522 -3.373 -2.542 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.966 -4.448 -4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 56 5.604 -2.922 -4.233 1.00 0.00 H new ATOM 36 N LEU A 57 7.036 -4.685 -2.958 1.00 0.00 N ATOM 37 CA LEU A 57 7.837 -5.362 -1.951 1.00 0.00 C ATOM 38 C LEU A 57 7.520 -4.775 -0.574 1.00 0.00 C ATOM 39 O LEU A 57 7.881 -3.635 -0.284 1.00 0.00 O ATOM 40 CB LEU A 57 9.321 -5.303 -2.318 1.00 0.00 C ATOM 41 CG LEU A 57 10.232 -6.294 -1.591 1.00 0.00 C ATOM 42 CD1 LEU A 57 9.500 -7.608 -1.313 1.00 0.00 C ATOM 43 CD2 LEU A 57 11.532 -6.515 -2.367 1.00 0.00 C ATOM 0 H LEU A 57 7.559 -4.356 -3.769 1.00 0.00 H new ATOM 0 HA LEU A 57 7.584 -6.422 -1.912 1.00 0.00 H new ATOM 0 HB2 LEU A 57 9.417 -5.472 -3.391 1.00 0.00 H new ATOM 0 HB3 LEU A 57 9.684 -4.294 -2.121 1.00 0.00 H new ATOM 0 HG LEU A 57 10.502 -5.865 -0.626 1.00 0.00 H new ATOM 0 HD11 LEU A 57 10.170 -8.295 -0.796 1.00 0.00 H new ATOM 0 HD12 LEU A 57 8.627 -7.413 -0.690 1.00 0.00 H new ATOM 0 HD13 LEU A 57 9.181 -8.053 -2.255 1.00 0.00 H new ATOM 0 HD21 LEU A 57 12.161 -7.223 -1.828 1.00 0.00 H new ATOM 0 HD22 LEU A 57 11.302 -6.912 -3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 57 12.060 -5.567 -2.470 1.00 0.00 H new ATOM 55 N CYS A 58 6.849 -5.579 0.237 1.00 0.00 N ATOM 56 CA CYS A 58 6.479 -5.154 1.576 1.00 0.00 C ATOM 57 C CYS A 58 7.700 -4.500 2.226 1.00 0.00 C ATOM 58 O CYS A 58 8.626 -5.189 2.649 1.00 0.00 O ATOM 59 CB CYS A 58 5.943 -6.318 2.411 1.00 0.00 C ATOM 60 SG CYS A 58 5.447 -5.722 4.069 1.00 0.00 S ATOM 0 H CYS A 58 6.552 -6.524 -0.008 1.00 0.00 H new ATOM 0 HA CYS A 58 5.667 -4.430 1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.090 -6.774 1.909 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.707 -7.090 2.506 1.00 0.00 H new ATOM 65 N PRO A 59 7.661 -3.142 2.286 1.00 0.00 N ATOM 66 CA PRO A 59 8.752 -2.387 2.878 1.00 0.00 C ATOM 67 C PRO A 59 8.726 -2.490 4.404 1.00 0.00 C ATOM 68 O PRO A 59 9.559 -1.892 5.084 1.00 0.00 O ATOM 69 CB PRO A 59 8.565 -0.965 2.375 1.00 0.00 C ATOM 70 CG PRO A 59 7.123 -0.876 1.903 1.00 0.00 C ATOM 71 CD PRO A 59 6.580 -2.292 1.795 1.00 0.00 C ATOM 0 HA PRO A 59 9.732 -2.770 2.593 1.00 0.00 H new ATOM 0 HB2 PRO A 59 8.762 -0.242 3.166 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.256 -0.744 1.562 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.527 -0.291 2.604 1.00 0.00 H new ATOM 0 HG3 PRO A 59 7.067 -0.371 0.939 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.676 -2.416 2.392 1.00 0.00 H new ATOM 0 HD3 PRO A 59 6.319 -2.539 0.766 1.00 0.00 H new ATOM 79 N ARG A 60 7.762 -3.253 4.898 1.00 0.00 N ATOM 80 CA ARG A 60 7.617 -3.442 6.331 1.00 0.00 C ATOM 81 C ARG A 60 8.485 -4.609 6.803 1.00 0.00 C ATOM 82 O ARG A 60 9.419 -4.418 7.580 1.00 0.00 O ATOM 83 CB ARG A 60 6.159 -3.715 6.705 1.00 0.00 C ATOM 84 CG ARG A 60 5.219 -2.733 6.004 1.00 0.00 C ATOM 85 CD ARG A 60 5.141 -1.409 6.767 1.00 0.00 C ATOM 86 NE ARG A 60 5.164 -0.275 5.816 1.00 0.00 N ATOM 87 CZ ARG A 60 5.056 1.011 6.178 1.00 0.00 C ATOM 88 NH1 ARG A 60 4.915 1.334 7.470 1.00 0.00 N ATOM 89 NH2 ARG A 60 5.087 1.974 5.246 1.00 0.00 N ATOM 0 H ARG A 60 7.073 -3.748 4.331 1.00 0.00 H new ATOM 0 HA ARG A 60 7.940 -2.524 6.821 1.00 0.00 H new ATOM 0 HB2 ARG A 60 5.895 -4.736 6.430 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.036 -3.634 7.785 1.00 0.00 H new ATOM 0 HG2 ARG A 60 5.569 -2.551 4.988 1.00 0.00 H new ATOM 0 HG3 ARG A 60 4.224 -3.170 5.925 1.00 0.00 H new ATOM 0 HD2 ARG A 60 4.229 -1.376 7.363 1.00 0.00 H new ATOM 0 HD3 ARG A 60 5.978 -1.330 7.461 1.00 0.00 H new ATOM 0 HE ARG A 60 5.269 -0.485 4.823 1.00 0.00 H new ATOM 0 HH11 ARG A 60 4.890 0.601 8.179 1.00 0.00 H new ATOM 0 HH12 ARG A 60 4.833 2.313 7.745 1.00 0.00 H new ATOM 0 HH21 ARG A 60 5.193 1.728 4.262 1.00 0.00 H new ATOM 0 HH22 ARG A 60 5.005 2.953 5.521 1.00 0.00 H new ATOM 103 N CYS A 61 8.146 -5.793 6.313 1.00 0.00 N ATOM 104 CA CYS A 61 8.884 -6.992 6.675 1.00 0.00 C ATOM 105 C CYS A 61 10.023 -7.176 5.671 1.00 0.00 C ATOM 106 O CYS A 61 11.127 -7.569 6.045 1.00 0.00 O ATOM 107 CB CYS A 61 7.973 -8.219 6.737 1.00 0.00 C ATOM 108 SG CYS A 61 7.364 -8.631 5.061 1.00 0.00 S ATOM 0 H CYS A 61 7.371 -5.948 5.669 1.00 0.00 H new ATOM 0 HA CYS A 61 9.299 -6.879 7.676 1.00 0.00 H new ATOM 0 HB2 CYS A 61 8.518 -9.066 7.153 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.131 -8.024 7.401 1.00 0.00 H new ATOM 113 N LYS A 62 9.716 -6.884 4.416 1.00 0.00 N ATOM 114 CA LYS A 62 10.701 -7.013 3.355 1.00 0.00 C ATOM 115 C LYS A 62 11.027 -8.493 3.145 1.00 0.00 C ATOM 116 O LYS A 62 12.194 -8.868 3.047 1.00 0.00 O ATOM 117 CB LYS A 62 11.928 -6.150 3.656 1.00 0.00 C ATOM 118 CG LYS A 62 12.599 -5.682 2.363 1.00 0.00 C ATOM 119 CD LYS A 62 13.766 -4.739 2.661 1.00 0.00 C ATOM 120 CE LYS A 62 15.099 -5.370 2.251 1.00 0.00 C ATOM 121 NZ LYS A 62 15.383 -5.099 0.824 1.00 0.00 N ATOM 0 H LYS A 62 8.799 -6.558 4.110 1.00 0.00 H new ATOM 0 HA LYS A 62 10.299 -6.638 2.414 1.00 0.00 H new ATOM 0 HB2 LYS A 62 11.632 -5.285 4.250 1.00 0.00 H new ATOM 0 HB3 LYS A 62 12.640 -6.719 4.254 1.00 0.00 H new ATOM 0 HG2 LYS A 62 12.958 -6.545 1.803 1.00 0.00 H new ATOM 0 HG3 LYS A 62 11.868 -5.174 1.733 1.00 0.00 H new ATOM 0 HD2 LYS A 62 13.625 -3.799 2.127 1.00 0.00 H new ATOM 0 HD3 LYS A 62 13.784 -4.501 3.725 1.00 0.00 H new ATOM 0 HE2 LYS A 62 15.903 -4.971 2.870 1.00 0.00 H new ATOM 0 HE3 LYS A 62 15.067 -6.446 2.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 16.291 -5.534 0.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 14.624 -5.501 0.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 15.434 -4.072 0.669 1.00 0.00 H new ATOM 135 N LYS A 63 9.973 -9.295 3.082 1.00 0.00 N ATOM 136 CA LYS A 63 10.133 -10.726 2.885 1.00 0.00 C ATOM 137 C LYS A 63 9.043 -11.230 1.936 1.00 0.00 C ATOM 138 O LYS A 63 8.805 -12.433 1.843 1.00 0.00 O ATOM 139 CB LYS A 63 10.160 -11.452 4.231 1.00 0.00 C ATOM 140 CG LYS A 63 11.534 -11.329 4.893 1.00 0.00 C ATOM 141 CD LYS A 63 12.000 -12.677 5.446 1.00 0.00 C ATOM 142 CE LYS A 63 11.870 -12.719 6.970 1.00 0.00 C ATOM 143 NZ LYS A 63 12.631 -13.861 7.523 1.00 0.00 N ATOM 0 H LYS A 63 9.006 -8.981 3.164 1.00 0.00 H new ATOM 0 HA LYS A 63 11.092 -10.941 2.414 1.00 0.00 H new ATOM 0 HB2 LYS A 63 9.397 -11.035 4.888 1.00 0.00 H new ATOM 0 HB3 LYS A 63 9.915 -12.504 4.086 1.00 0.00 H new ATOM 0 HG2 LYS A 63 12.259 -10.959 4.168 1.00 0.00 H new ATOM 0 HG3 LYS A 63 11.489 -10.597 5.700 1.00 0.00 H new ATOM 0 HD2 LYS A 63 11.408 -13.479 5.005 1.00 0.00 H new ATOM 0 HD3 LYS A 63 13.037 -12.852 5.161 1.00 0.00 H new ATOM 0 HE2 LYS A 63 12.239 -11.787 7.398 1.00 0.00 H new ATOM 0 HE3 LYS A 63 10.820 -12.805 7.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 12.532 -13.875 8.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 12.261 -14.749 7.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 13.636 -13.763 7.272 1.00 0.00 H new ATOM 157 N GLY A 64 8.411 -10.284 1.256 1.00 0.00 N ATOM 158 CA GLY A 64 7.353 -10.618 0.318 1.00 0.00 C ATOM 159 C GLY A 64 6.602 -9.362 -0.129 1.00 0.00 C ATOM 160 O GLY A 64 6.480 -8.403 0.631 1.00 0.00 O ATOM 0 H GLY A 64 8.611 -9.287 1.336 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.777 -11.121 -0.551 1.00 0.00 H new ATOM 0 HA3 GLY A 64 6.657 -11.317 0.782 1.00 0.00 H new ATOM 164 N TYR A 65 6.117 -9.409 -1.361 1.00 0.00 N ATOM 165 CA TYR A 65 5.380 -8.288 -1.919 1.00 0.00 C ATOM 166 C TYR A 65 3.928 -8.292 -1.438 1.00 0.00 C ATOM 167 O TYR A 65 3.219 -9.284 -1.601 1.00 0.00 O ATOM 168 CB TYR A 65 5.404 -8.481 -3.437 1.00 0.00 C ATOM 169 CG TYR A 65 6.783 -8.282 -4.068 1.00 0.00 C ATOM 170 CD1 TYR A 65 7.701 -9.312 -4.059 1.00 0.00 C ATOM 171 CD2 TYR A 65 7.108 -7.072 -4.648 1.00 0.00 C ATOM 172 CE1 TYR A 65 8.999 -9.125 -4.654 1.00 0.00 C ATOM 173 CE2 TYR A 65 8.407 -6.885 -5.242 1.00 0.00 C ATOM 174 CZ TYR A 65 9.288 -7.921 -5.216 1.00 0.00 C ATOM 175 OH TYR A 65 10.514 -7.744 -5.777 1.00 0.00 O ATOM 0 H TYR A 65 6.220 -10.206 -1.989 1.00 0.00 H new ATOM 0 HA TYR A 65 5.828 -7.343 -1.611 1.00 0.00 H new ATOM 0 HB2 TYR A 65 5.050 -9.485 -3.671 1.00 0.00 H new ATOM 0 HB3 TYR A 65 4.703 -7.782 -3.893 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.446 -10.259 -3.606 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.389 -6.266 -4.656 1.00 0.00 H new ATOM 0 HE1 TYR A 65 9.727 -9.923 -4.654 1.00 0.00 H new ATOM 0 HE2 TYR A 65 8.675 -5.943 -5.698 1.00 0.00 H new ATOM 0 HH TYR A 65 10.580 -6.836 -6.140 1.00 0.00 H new ATOM 185 N HIS A 66 3.528 -7.171 -0.856 1.00 0.00 N ATOM 186 CA HIS A 66 2.172 -7.033 -0.351 1.00 0.00 C ATOM 187 C HIS A 66 2.019 -5.679 0.344 1.00 0.00 C ATOM 188 O HIS A 66 3.000 -4.964 0.542 1.00 0.00 O ATOM 189 CB HIS A 66 1.809 -8.210 0.557 1.00 0.00 C ATOM 190 CG HIS A 66 2.836 -8.502 1.625 1.00 0.00 C ATOM 191 ND1 HIS A 66 3.680 -9.598 1.573 1.00 0.00 N ATOM 192 CD2 HIS A 66 3.147 -7.830 2.770 1.00 0.00 C ATOM 193 CE1 HIS A 66 4.458 -9.578 2.645 1.00 0.00 C ATOM 194 NE2 HIS A 66 4.127 -8.481 3.386 1.00 0.00 N ATOM 0 H HIS A 66 4.119 -6.350 -0.723 1.00 0.00 H new ATOM 0 HA HIS A 66 1.466 -7.058 -1.181 1.00 0.00 H new ATOM 0 HB2 HIS A 66 0.851 -8.005 1.035 1.00 0.00 H new ATOM 0 HB3 HIS A 66 1.675 -9.101 -0.057 1.00 0.00 H new ATOM 0 HD1 HIS A 66 3.700 -10.301 0.835 1.00 0.00 H new ATOM 0 HD2 HIS A 66 2.676 -6.922 3.117 1.00 0.00 H new ATOM 0 HE1 HIS A 66 5.220 -10.303 2.890 1.00 0.00 H new ATOM 202 N TRP A 67 0.780 -5.366 0.695 1.00 0.00 N ATOM 203 CA TRP A 67 0.486 -4.110 1.364 1.00 0.00 C ATOM 204 C TRP A 67 0.880 -4.254 2.835 1.00 0.00 C ATOM 205 O TRP A 67 0.787 -5.341 3.403 1.00 0.00 O ATOM 206 CB TRP A 67 -0.981 -3.718 1.173 1.00 0.00 C ATOM 207 CG TRP A 67 -1.295 -3.137 -0.207 1.00 0.00 C ATOM 208 CD1 TRP A 67 -1.535 -3.800 -1.347 1.00 0.00 C ATOM 209 CD2 TRP A 67 -1.396 -1.738 -0.548 1.00 0.00 C ATOM 210 NE1 TRP A 67 -1.781 -2.935 -2.393 1.00 0.00 N ATOM 211 CE2 TRP A 67 -1.694 -1.641 -1.892 1.00 0.00 C ATOM 212 CE3 TRP A 67 -1.240 -0.593 0.252 1.00 0.00 C ATOM 213 CZ2 TRP A 67 -1.862 -0.419 -2.554 1.00 0.00 C ATOM 214 CZ3 TRP A 67 -1.411 0.621 -0.424 1.00 0.00 C ATOM 215 CH2 TRP A 67 -1.711 0.735 -1.776 1.00 0.00 C ATOM 0 H TRP A 67 -0.032 -5.961 0.529 1.00 0.00 H new ATOM 0 HA TRP A 67 1.064 -3.296 0.927 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -1.605 -4.596 1.337 1.00 0.00 H new ATOM 0 HB3 TRP A 67 -1.253 -2.987 1.934 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.536 -4.876 -1.435 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.989 -3.197 -3.357 1.00 0.00 H new ATOM 0 HE3 TRP A 67 -1.007 -0.646 1.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -2.095 -0.369 -3.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 -1.302 1.532 0.145 1.00 0.00 H new ATOM 0 HH2 TRP A 67 -1.827 1.710 -2.225 1.00 0.00 H new ATOM 226 N LYS A 68 1.311 -3.141 3.410 1.00 0.00 N ATOM 227 CA LYS A 68 1.720 -3.130 4.805 1.00 0.00 C ATOM 228 C LYS A 68 0.616 -3.753 5.660 1.00 0.00 C ATOM 229 O LYS A 68 0.879 -4.642 6.469 1.00 0.00 O ATOM 230 CB LYS A 68 2.108 -1.714 5.237 1.00 0.00 C ATOM 231 CG LYS A 68 0.925 -0.754 5.097 1.00 0.00 C ATOM 232 CD LYS A 68 1.337 0.678 5.443 1.00 0.00 C ATOM 233 CE LYS A 68 0.846 1.662 4.379 1.00 0.00 C ATOM 234 NZ LYS A 68 0.161 2.811 5.012 1.00 0.00 N ATOM 0 H LYS A 68 1.386 -2.241 2.936 1.00 0.00 H new ATOM 0 HA LYS A 68 2.614 -3.738 4.946 1.00 0.00 H new ATOM 0 HB2 LYS A 68 2.450 -1.727 6.272 1.00 0.00 H new ATOM 0 HB3 LYS A 68 2.942 -1.360 4.630 1.00 0.00 H new ATOM 0 HG2 LYS A 68 0.542 -0.790 4.077 1.00 0.00 H new ATOM 0 HG3 LYS A 68 0.115 -1.072 5.753 1.00 0.00 H new ATOM 0 HD2 LYS A 68 0.927 0.953 6.415 1.00 0.00 H new ATOM 0 HD3 LYS A 68 2.422 0.738 5.526 1.00 0.00 H new ATOM 0 HE2 LYS A 68 1.689 2.016 3.786 1.00 0.00 H new ATOM 0 HE3 LYS A 68 0.164 1.157 3.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -0.166 3.469 4.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -0.655 2.470 5.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 0.822 3.303 5.647 1.00 0.00 H new ATOM 248 N SER A 69 -0.598 -3.264 5.452 1.00 0.00 N ATOM 249 CA SER A 69 -1.743 -3.762 6.195 1.00 0.00 C ATOM 250 C SER A 69 -2.046 -5.205 5.784 1.00 0.00 C ATOM 251 O SER A 69 -2.668 -5.951 6.538 1.00 0.00 O ATOM 252 CB SER A 69 -2.972 -2.878 5.971 1.00 0.00 C ATOM 253 OG SER A 69 -3.420 -2.918 4.619 1.00 0.00 O ATOM 0 H SER A 69 -0.813 -2.528 4.779 1.00 0.00 H new ATOM 0 HA SER A 69 -1.499 -3.736 7.257 1.00 0.00 H new ATOM 0 HB2 SER A 69 -3.777 -3.204 6.629 1.00 0.00 H new ATOM 0 HB3 SER A 69 -2.733 -1.850 6.243 1.00 0.00 H new ATOM 0 HG SER A 69 -4.207 -2.342 4.518 1.00 0.00 H new ATOM 259 N GLU A 70 -1.591 -5.553 4.589 1.00 0.00 N ATOM 260 CA GLU A 70 -1.806 -6.893 4.069 1.00 0.00 C ATOM 261 C GLU A 70 -0.688 -7.829 4.535 1.00 0.00 C ATOM 262 O GLU A 70 -0.746 -9.035 4.302 1.00 0.00 O ATOM 263 CB GLU A 70 -1.908 -6.879 2.542 1.00 0.00 C ATOM 264 CG GLU A 70 -3.208 -6.214 2.086 1.00 0.00 C ATOM 265 CD GLU A 70 -4.391 -7.176 2.218 1.00 0.00 C ATOM 266 OE1 GLU A 70 -4.962 -7.224 3.329 1.00 0.00 O ATOM 267 OE2 GLU A 70 -4.698 -7.841 1.205 1.00 0.00 O ATOM 0 H GLU A 70 -1.075 -4.931 3.967 1.00 0.00 H new ATOM 0 HA GLU A 70 -2.753 -7.266 4.460 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -1.055 -6.345 2.122 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -1.864 -7.900 2.162 1.00 0.00 H new ATOM 0 HG2 GLU A 70 -3.393 -5.321 2.683 1.00 0.00 H new ATOM 0 HG3 GLU A 70 -3.111 -5.891 1.050 1.00 0.00 H new ATOM 274 N CYS A 71 0.303 -7.236 5.184 1.00 0.00 N ATOM 275 CA CYS A 71 1.432 -8.002 5.685 1.00 0.00 C ATOM 276 C CYS A 71 0.895 -9.122 6.579 1.00 0.00 C ATOM 277 O CYS A 71 0.275 -8.856 7.607 1.00 0.00 O ATOM 278 CB CYS A 71 2.435 -7.113 6.424 1.00 0.00 C ATOM 279 SG CYS A 71 3.848 -8.118 7.011 1.00 0.00 S ATOM 0 H CYS A 71 0.348 -6.235 5.375 1.00 0.00 H new ATOM 0 HA CYS A 71 1.979 -8.437 4.849 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.790 -6.323 5.762 1.00 0.00 H new ATOM 0 HB3 CYS A 71 1.948 -6.626 7.269 1.00 0.00 H new ATOM 284 N LYS A 72 1.153 -10.350 6.154 1.00 0.00 N ATOM 285 CA LYS A 72 0.704 -11.511 6.903 1.00 0.00 C ATOM 286 C LYS A 72 1.914 -12.216 7.517 1.00 0.00 C ATOM 287 O LYS A 72 1.798 -13.334 8.017 1.00 0.00 O ATOM 288 CB LYS A 72 -0.154 -12.419 6.019 1.00 0.00 C ATOM 289 CG LYS A 72 -1.431 -12.845 6.747 1.00 0.00 C ATOM 290 CD LYS A 72 -2.663 -12.184 6.127 1.00 0.00 C ATOM 291 CE LYS A 72 -3.531 -11.525 7.200 1.00 0.00 C ATOM 292 NZ LYS A 72 -4.857 -11.170 6.648 1.00 0.00 N ATOM 0 H LYS A 72 1.667 -10.566 5.300 1.00 0.00 H new ATOM 0 HA LYS A 72 0.060 -11.207 7.728 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -0.413 -11.897 5.098 1.00 0.00 H new ATOM 0 HB3 LYS A 72 0.418 -13.302 5.734 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -1.535 -13.929 6.702 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -1.360 -12.575 7.801 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -2.351 -11.437 5.398 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -3.248 -12.930 5.589 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -3.652 -12.203 8.045 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -3.036 -10.630 7.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -5.434 -10.724 7.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -4.737 -10.506 5.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -5.334 -12.030 6.310 1.00 0.00 H new ATOM 306 N SER A 73 3.048 -11.534 7.460 1.00 0.00 N ATOM 307 CA SER A 73 4.279 -12.081 8.005 1.00 0.00 C ATOM 308 C SER A 73 4.231 -12.057 9.534 1.00 0.00 C ATOM 309 O SER A 73 3.584 -11.194 10.125 1.00 0.00 O ATOM 310 CB SER A 73 5.498 -11.305 7.501 1.00 0.00 C ATOM 311 OG SER A 73 6.185 -12.004 6.466 1.00 0.00 O ATOM 0 H SER A 73 3.141 -10.607 7.045 1.00 0.00 H new ATOM 0 HA SER A 73 4.373 -13.113 7.666 1.00 0.00 H new ATOM 0 HB2 SER A 73 5.180 -10.330 7.131 1.00 0.00 H new ATOM 0 HB3 SER A 73 6.181 -11.123 8.331 1.00 0.00 H new ATOM 0 HG SER A 73 6.955 -11.476 6.170 1.00 0.00 H new ATOM 317 N LYS A 74 4.923 -13.017 10.131 1.00 0.00 N ATOM 318 CA LYS A 74 4.967 -13.117 11.580 1.00 0.00 C ATOM 319 C LYS A 74 5.801 -11.964 12.141 1.00 0.00 C ATOM 320 O LYS A 74 5.415 -11.337 13.127 1.00 0.00 O ATOM 321 CB LYS A 74 5.463 -14.500 12.006 1.00 0.00 C ATOM 322 CG LYS A 74 5.091 -14.791 13.461 1.00 0.00 C ATOM 323 CD LYS A 74 3.583 -15.003 13.610 1.00 0.00 C ATOM 324 CE LYS A 74 2.938 -13.838 14.363 1.00 0.00 C ATOM 325 NZ LYS A 74 1.677 -14.272 15.006 1.00 0.00 N ATOM 0 H LYS A 74 5.457 -13.732 9.638 1.00 0.00 H new ATOM 0 HA LYS A 74 3.966 -13.020 12.000 1.00 0.00 H new ATOM 0 HB2 LYS A 74 5.030 -15.261 11.357 1.00 0.00 H new ATOM 0 HB3 LYS A 74 6.545 -14.555 11.885 1.00 0.00 H new ATOM 0 HG2 LYS A 74 5.622 -15.678 13.805 1.00 0.00 H new ATOM 0 HG3 LYS A 74 5.410 -13.963 14.094 1.00 0.00 H new ATOM 0 HD2 LYS A 74 3.127 -15.101 12.625 1.00 0.00 H new ATOM 0 HD3 LYS A 74 3.394 -15.935 14.143 1.00 0.00 H new ATOM 0 HE2 LYS A 74 3.627 -13.459 15.118 1.00 0.00 H new ATOM 0 HE3 LYS A 74 2.738 -13.018 13.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 1.252 -13.470 15.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 1.016 -14.612 14.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 1.877 -15.040 15.679 1.00 0.00 H new ATOM 339 N PHE A 75 6.928 -11.719 11.490 1.00 0.00 N ATOM 340 CA PHE A 75 7.820 -10.652 11.912 1.00 0.00 C ATOM 341 C PHE A 75 8.143 -9.714 10.747 1.00 0.00 C ATOM 342 O PHE A 75 7.855 -10.030 9.594 1.00 0.00 O ATOM 343 CB PHE A 75 9.113 -11.314 12.392 1.00 0.00 C ATOM 344 CG PHE A 75 9.059 -11.810 13.839 1.00 0.00 C ATOM 345 CD1 PHE A 75 8.235 -12.839 14.174 1.00 0.00 C ATOM 346 CD2 PHE A 75 9.834 -11.222 14.789 1.00 0.00 C ATOM 347 CE1 PHE A 75 8.184 -13.300 15.516 1.00 0.00 C ATOM 348 CE2 PHE A 75 9.783 -11.683 16.131 1.00 0.00 C ATOM 349 CZ PHE A 75 8.960 -12.712 16.466 1.00 0.00 C ATOM 0 H PHE A 75 7.244 -12.241 10.673 1.00 0.00 H new ATOM 0 HA PHE A 75 7.349 -10.062 12.698 1.00 0.00 H new ATOM 0 HB2 PHE A 75 9.342 -12.156 11.739 1.00 0.00 H new ATOM 0 HB3 PHE A 75 9.932 -10.602 12.293 1.00 0.00 H new ATOM 0 HD1 PHE A 75 7.619 -13.305 13.419 1.00 0.00 H new ATOM 0 HD2 PHE A 75 10.488 -10.405 14.523 1.00 0.00 H new ATOM 0 HE1 PHE A 75 7.530 -14.117 15.782 1.00 0.00 H new ATOM 0 HE2 PHE A 75 10.398 -11.216 16.886 1.00 0.00 H new ATOM 0 HZ PHE A 75 8.922 -13.063 17.487 1.00 0.00 H new ATOM 359 N ASP A 76 8.736 -8.580 11.090 1.00 0.00 N ATOM 360 CA ASP A 76 9.101 -7.594 10.087 1.00 0.00 C ATOM 361 C ASP A 76 10.483 -7.026 10.416 1.00 0.00 C ATOM 362 O ASP A 76 11.128 -7.465 11.367 1.00 0.00 O ATOM 363 CB ASP A 76 8.105 -6.434 10.067 1.00 0.00 C ATOM 364 CG ASP A 76 8.320 -5.378 11.153 1.00 0.00 C ATOM 365 OD1 ASP A 76 9.398 -4.746 11.124 1.00 0.00 O ATOM 366 OD2 ASP A 76 7.402 -5.226 11.987 1.00 0.00 O ATOM 0 H ASP A 76 8.973 -8.322 12.048 1.00 0.00 H new ATOM 0 HA ASP A 76 9.100 -8.086 9.114 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.157 -5.947 9.093 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.098 -6.838 10.169 1.00 0.00 H new ATOM 371 N LYS A 77 10.896 -6.057 9.612 1.00 0.00 N ATOM 372 CA LYS A 77 12.189 -5.424 9.806 1.00 0.00 C ATOM 373 C LYS A 77 12.468 -5.293 11.305 1.00 0.00 C ATOM 374 O LYS A 77 11.541 -5.176 12.105 1.00 0.00 O ATOM 375 CB LYS A 77 12.254 -4.095 9.050 1.00 0.00 C ATOM 376 CG LYS A 77 11.365 -3.042 9.715 1.00 0.00 C ATOM 377 CD LYS A 77 11.610 -1.657 9.112 1.00 0.00 C ATOM 378 CE LYS A 77 12.348 -0.752 10.099 1.00 0.00 C ATOM 379 NZ LYS A 77 13.811 -0.938 9.980 1.00 0.00 N ATOM 0 H LYS A 77 10.358 -5.695 8.825 1.00 0.00 H new ATOM 0 HA LYS A 77 12.983 -6.042 9.386 1.00 0.00 H new ATOM 0 HB2 LYS A 77 13.284 -3.740 9.020 1.00 0.00 H new ATOM 0 HB3 LYS A 77 11.938 -4.244 8.018 1.00 0.00 H new ATOM 0 HG2 LYS A 77 10.317 -3.316 9.592 1.00 0.00 H new ATOM 0 HG3 LYS A 77 11.564 -3.017 10.786 1.00 0.00 H new ATOM 0 HD2 LYS A 77 12.193 -1.753 8.196 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.658 -1.202 8.838 1.00 0.00 H new ATOM 0 HE2 LYS A 77 12.091 0.290 9.908 1.00 0.00 H new ATOM 0 HE3 LYS A 77 12.029 -0.977 11.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 14.296 -0.316 10.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 14.053 -1.929 10.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 14.114 -0.701 9.014 1.00 0.00 H new ATOM 393 N ASP A 78 13.750 -5.317 11.640 1.00 0.00 N ATOM 394 CA ASP A 78 14.163 -5.202 13.028 1.00 0.00 C ATOM 395 C ASP A 78 13.587 -6.375 13.825 1.00 0.00 C ATOM 396 O ASP A 78 13.611 -6.365 15.055 1.00 0.00 O ATOM 397 CB ASP A 78 13.643 -3.906 13.652 1.00 0.00 C ATOM 398 CG ASP A 78 13.662 -3.871 15.182 1.00 0.00 C ATOM 399 OD1 ASP A 78 14.699 -3.434 15.727 1.00 0.00 O ATOM 400 OD2 ASP A 78 12.639 -4.283 15.771 1.00 0.00 O ATOM 0 H ASP A 78 14.516 -5.414 10.974 1.00 0.00 H new ATOM 0 HA ASP A 78 15.253 -5.204 13.057 1.00 0.00 H new ATOM 0 HB2 ASP A 78 14.240 -3.075 13.277 1.00 0.00 H new ATOM 0 HB3 ASP A 78 12.620 -3.742 13.313 1.00 0.00 H new ATOM 405 N GLY A 79 13.083 -7.357 13.092 1.00 0.00 N ATOM 406 CA GLY A 79 12.502 -8.534 13.715 1.00 0.00 C ATOM 407 C GLY A 79 11.347 -8.150 14.642 1.00 0.00 C ATOM 408 O GLY A 79 11.226 -8.683 15.744 1.00 0.00 O ATOM 0 H GLY A 79 13.065 -7.362 12.072 1.00 0.00 H new ATOM 0 HA2 GLY A 79 12.143 -9.218 12.945 1.00 0.00 H new ATOM 0 HA3 GLY A 79 13.267 -9.065 14.282 1.00 0.00 H new ATOM 412 N ASN A 80 10.526 -7.228 14.161 1.00 0.00 N ATOM 413 CA ASN A 80 9.384 -6.766 14.932 1.00 0.00 C ATOM 414 C ASN A 80 8.207 -7.718 14.711 1.00 0.00 C ATOM 415 O ASN A 80 8.050 -8.276 13.627 1.00 0.00 O ATOM 416 CB ASN A 80 8.950 -5.367 14.490 1.00 0.00 C ATOM 417 CG ASN A 80 9.767 -4.288 15.203 1.00 0.00 C ATOM 418 OD1 ASN A 80 9.629 -4.052 16.392 1.00 0.00 O ATOM 419 ND2 ASN A 80 10.625 -3.648 14.413 1.00 0.00 N ATOM 0 H ASN A 80 10.629 -6.788 13.246 1.00 0.00 H new ATOM 0 HA ASN A 80 9.675 -6.738 15.982 1.00 0.00 H new ATOM 0 HB2 ASN A 80 9.073 -5.268 13.412 1.00 0.00 H new ATOM 0 HB3 ASN A 80 7.890 -5.227 14.704 1.00 0.00 H new ATOM 0 HD21 ASN A 80 11.217 -2.910 14.795 1.00 0.00 H new ATOM 0 HD22 ASN A 80 10.691 -3.895 13.426 1.00 0.00 H new ATOM 426 N PRO A 81 7.388 -7.878 15.786 1.00 0.00 N ATOM 427 CA PRO A 81 6.230 -8.753 15.720 1.00 0.00 C ATOM 428 C PRO A 81 5.101 -8.109 14.913 1.00 0.00 C ATOM 429 O PRO A 81 4.428 -7.200 15.397 1.00 0.00 O ATOM 430 CB PRO A 81 5.851 -9.013 17.169 1.00 0.00 C ATOM 431 CG PRO A 81 6.515 -7.911 17.978 1.00 0.00 C ATOM 432 CD PRO A 81 7.543 -7.233 17.086 1.00 0.00 C ATOM 0 HA PRO A 81 6.439 -9.689 15.202 1.00 0.00 H new ATOM 0 HB2 PRO A 81 4.769 -8.995 17.299 1.00 0.00 H new ATOM 0 HB3 PRO A 81 6.194 -9.996 17.492 1.00 0.00 H new ATOM 0 HG2 PRO A 81 5.773 -7.190 18.322 1.00 0.00 H new ATOM 0 HG3 PRO A 81 6.993 -8.324 18.866 1.00 0.00 H new ATOM 0 HD2 PRO A 81 7.363 -6.160 17.020 1.00 0.00 H new ATOM 0 HD3 PRO A 81 8.553 -7.364 17.475 1.00 0.00 H new ATOM 440 N LEU A 82 4.929 -8.605 13.697 1.00 0.00 N ATOM 441 CA LEU A 82 3.894 -8.089 12.818 1.00 0.00 C ATOM 442 C LEU A 82 2.635 -7.795 13.637 1.00 0.00 C ATOM 443 O LEU A 82 1.866 -8.703 13.947 1.00 0.00 O ATOM 444 CB LEU A 82 3.657 -9.047 11.649 1.00 0.00 C ATOM 445 CG LEU A 82 4.014 -8.513 10.260 1.00 0.00 C ATOM 446 CD1 LEU A 82 3.595 -7.049 10.111 1.00 0.00 C ATOM 447 CD2 LEU A 82 5.501 -8.717 9.961 1.00 0.00 C ATOM 0 H LEU A 82 5.489 -9.359 13.300 1.00 0.00 H new ATOM 0 HA LEU A 82 4.210 -7.147 12.369 1.00 0.00 H new ATOM 0 HB2 LEU A 82 4.234 -9.955 11.827 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.605 -9.333 11.647 1.00 0.00 H new ATOM 0 HG LEU A 82 3.455 -9.085 9.519 1.00 0.00 H new ATOM 0 HD11 LEU A 82 3.860 -6.694 9.115 1.00 0.00 H new ATOM 0 HD12 LEU A 82 2.518 -6.963 10.252 1.00 0.00 H new ATOM 0 HD13 LEU A 82 4.108 -6.446 10.860 1.00 0.00 H new ATOM 0 HD21 LEU A 82 5.729 -8.329 8.968 1.00 0.00 H new ATOM 0 HD22 LEU A 82 6.097 -8.187 10.703 1.00 0.00 H new ATOM 0 HD23 LEU A 82 5.737 -9.780 9.998 1.00 0.00 H new ATOM 459 N PRO A 83 2.460 -6.489 13.973 1.00 0.00 N ATOM 460 CA PRO A 83 1.308 -6.064 14.750 1.00 0.00 C ATOM 461 C PRO A 83 0.043 -6.048 13.890 1.00 0.00 C ATOM 462 O PRO A 83 0.120 -5.953 12.667 1.00 0.00 O ATOM 463 CB PRO A 83 1.680 -4.690 15.285 1.00 0.00 C ATOM 464 CG PRO A 83 2.825 -4.199 14.414 1.00 0.00 C ATOM 465 CD PRO A 83 3.351 -5.386 13.623 1.00 0.00 C ATOM 0 HA PRO A 83 1.077 -6.746 15.568 1.00 0.00 H new ATOM 0 HB2 PRO A 83 0.831 -4.008 15.235 1.00 0.00 H new ATOM 0 HB3 PRO A 83 1.982 -4.747 16.331 1.00 0.00 H new ATOM 0 HG2 PRO A 83 2.483 -3.413 13.741 1.00 0.00 H new ATOM 0 HG3 PRO A 83 3.616 -3.770 15.029 1.00 0.00 H new ATOM 0 HD2 PRO A 83 3.333 -5.187 12.551 1.00 0.00 H new ATOM 0 HD3 PRO A 83 4.384 -5.612 13.888 1.00 0.00 H new ATOM 473 N PRO A 84 -1.124 -6.146 14.583 1.00 0.00 N ATOM 474 CA PRO A 84 -2.404 -6.144 13.897 1.00 0.00 C ATOM 475 C PRO A 84 -2.767 -4.737 13.417 1.00 0.00 C ATOM 476 O PRO A 84 -2.952 -4.514 12.222 1.00 0.00 O ATOM 477 CB PRO A 84 -3.393 -6.700 14.908 1.00 0.00 C ATOM 478 CG PRO A 84 -2.726 -6.557 16.266 1.00 0.00 C ATOM 479 CD PRO A 84 -1.254 -6.260 16.033 1.00 0.00 C ATOM 0 HA PRO A 84 -2.397 -6.751 12.992 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -4.334 -6.152 14.876 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -3.625 -7.744 14.695 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -3.192 -5.754 16.837 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -2.844 -7.472 16.847 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -0.952 -5.339 16.531 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -0.622 -7.057 16.426 1.00 0.00 H new TER 487 PRO A 84 HETATM 488 ZN ZN A 171 5.117 -7.884 5.104 1.00 0.00 ZN