USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 185 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 1 ASP N :NH3+ -166:sc= 0 (180deg=-0.115) USER MOD Single : A 4 TYR OH : rot -39:sc= -2.77! USER MOD Single : A 9 GLN : amide:sc= -1.07 K(o=-1.1,f=-3.4!) USER MOD Single : A 10 GLN : amide:sc= -0.218 K(o=-0.22,f=-1.5!) USER MOD Single : A 11 HIS : no HD1:sc= -2.23 K(o=-2.2,f=-1.5) USER MOD Single : A 13 ASN : amide:sc= -0.0509 K(o=-0.051,f=-1.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -6.52! K(o=-6.5!,f=-3.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.915 -3.960 -4.962 1.00 1.00 N ATOM 2 CA ASP A 1 -7.629 -4.664 -3.685 1.00 1.00 C ATOM 3 C ASP A 1 -8.012 -3.804 -2.484 1.00 1.00 C ATOM 4 O ASP A 1 -7.879 -2.580 -2.520 1.00 1.00 O ATOM 5 CB ASP A 1 -6.138 -5.003 -3.640 1.00 1.00 C ATOM 6 CG ASP A 1 -5.718 -5.918 -4.775 1.00 1.00 C ATOM 7 OD1 ASP A 1 -6.175 -7.081 -4.799 1.00 1.00 O ATOM 8 OD2 ASP A 1 -4.933 -5.472 -5.637 1.00 1.00 O ATOM 0 H1 ASP A 1 -7.873 -4.638 -5.749 1.00 1.00 H new ATOM 0 H2 ASP A 1 -8.864 -3.537 -4.920 1.00 1.00 H new ATOM 0 H3 ASP A 1 -7.208 -3.212 -5.112 1.00 1.00 H new ATOM 0 HA ASP A 1 -8.223 -5.576 -3.637 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -5.557 -4.082 -3.686 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -5.905 -5.480 -2.688 1.00 1.00 H new ATOM 15 N PRO A 2 -8.495 -4.432 -1.396 1.00 1.00 N ATOM 16 CA PRO A 2 -8.897 -3.711 -0.185 1.00 1.00 C ATOM 17 C PRO A 2 -7.702 -3.150 0.574 1.00 1.00 C ATOM 18 O PRO A 2 -7.776 -2.064 1.144 1.00 1.00 O ATOM 19 CB PRO A 2 -9.608 -4.780 0.646 1.00 1.00 C ATOM 20 CG PRO A 2 -9.013 -6.068 0.194 1.00 1.00 C ATOM 21 CD PRO A 2 -8.690 -5.889 -1.264 1.00 1.00 C ATOM 0 HA PRO A 2 -9.521 -2.847 -0.411 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.449 -4.623 1.713 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.685 -4.761 0.478 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -8.116 -6.305 0.766 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.711 -6.892 0.340 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.794 -6.441 -1.548 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.499 -6.245 -1.901 1.00 1.00 H new ATOM 29 N CYS A 3 -6.597 -3.888 0.567 1.00 1.00 N ATOM 30 CA CYS A 3 -5.377 -3.456 1.245 1.00 1.00 C ATOM 31 C CYS A 3 -5.039 -2.019 0.869 1.00 1.00 C ATOM 32 O CYS A 3 -5.135 -1.092 1.689 1.00 1.00 O ATOM 33 CB CYS A 3 -4.221 -4.380 0.859 1.00 1.00 C ATOM 34 SG CYS A 3 -2.609 -3.929 1.579 1.00 1.00 S ATOM 0 H CYS A 3 -6.520 -4.791 0.098 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.537 -3.505 2.322 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.469 -5.396 1.166 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.128 -4.389 -0.227 1.00 1.00 H new ATOM 39 N TYR A 4 -4.660 -1.835 -0.389 1.00 1.00 N ATOM 40 CA TYR A 4 -4.330 -0.516 -0.885 1.00 1.00 C ATOM 41 C TYR A 4 -5.442 0.452 -0.550 1.00 1.00 C ATOM 42 O TYR A 4 -5.215 1.464 0.099 1.00 1.00 O ATOM 43 CB TYR A 4 -4.122 -0.544 -2.389 1.00 1.00 C ATOM 44 CG TYR A 4 -3.440 0.702 -2.900 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.319 1.209 -2.253 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.921 1.383 -4.009 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.697 2.358 -2.697 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.302 2.532 -4.462 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.191 3.015 -3.800 1.00 1.00 C ATOM 50 OH TYR A 4 -1.580 4.162 -4.247 1.00 1.00 O ATOM 0 H TYR A 4 -4.575 -2.582 -1.078 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.405 -0.192 -0.408 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.525 -1.416 -2.654 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.087 -0.656 -2.884 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.928 0.695 -1.388 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.792 1.009 -4.526 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.828 2.739 -2.182 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.685 3.049 -5.329 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.298 4.703 -3.480 1.00 1.00 H new ATOM 60 N GLU A 5 -6.651 0.122 -0.990 1.00 1.00 N ATOM 61 CA GLU A 5 -7.821 0.959 -0.730 1.00 1.00 C ATOM 62 C GLU A 5 -7.833 1.441 0.716 1.00 1.00 C ATOM 63 O GLU A 5 -8.090 2.616 0.990 1.00 1.00 O ATOM 64 CB GLU A 5 -9.105 0.186 -1.036 1.00 1.00 C ATOM 65 CG GLU A 5 -9.485 0.197 -2.508 1.00 1.00 C ATOM 66 CD GLU A 5 -10.614 1.163 -2.810 1.00 1.00 C ATOM 67 OE1 GLU A 5 -10.328 2.357 -3.044 1.00 1.00 O ATOM 68 OE2 GLU A 5 -11.784 0.728 -2.815 1.00 1.00 O ATOM 0 H GLU A 5 -6.849 -0.721 -1.530 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.767 1.830 -1.383 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -8.985 -0.846 -0.708 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.923 0.612 -0.455 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.612 0.466 -3.103 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -9.780 -0.808 -2.811 1.00 1.00 H new ATOM 75 N VAL A 6 -7.533 0.533 1.639 1.00 1.00 N ATOM 76 CA VAL A 6 -7.492 0.875 3.053 1.00 1.00 C ATOM 77 C VAL A 6 -6.447 1.950 3.291 1.00 1.00 C ATOM 78 O VAL A 6 -6.689 2.921 4.003 1.00 1.00 O ATOM 79 CB VAL A 6 -7.182 -0.353 3.935 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.089 0.044 5.402 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.236 -1.434 3.736 1.00 1.00 C ATOM 0 H VAL A 6 -7.316 -0.442 1.432 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.479 1.245 3.332 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.216 -0.756 3.631 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -6.870 -0.838 6.004 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.294 0.778 5.531 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.037 0.476 5.723 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -8.001 -2.292 4.366 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.216 -1.042 4.009 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.247 -1.743 2.691 1.00 1.00 H new ATOM 91 N CYS A 7 -5.290 1.783 2.666 1.00 1.00 N ATOM 92 CA CYS A 7 -4.222 2.768 2.794 1.00 1.00 C ATOM 93 C CYS A 7 -4.646 4.076 2.143 1.00 1.00 C ATOM 94 O CYS A 7 -4.488 5.151 2.712 1.00 1.00 O ATOM 95 CB CYS A 7 -2.944 2.264 2.128 1.00 1.00 C ATOM 96 SG CYS A 7 -1.413 2.822 2.944 1.00 1.00 S ATOM 0 H CYS A 7 -5.067 0.985 2.071 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.028 2.930 3.854 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.959 1.174 2.114 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.932 2.596 1.090 1.00 1.00 H new ATOM 101 N LEU A 8 -5.190 3.960 0.942 1.00 1.00 N ATOM 102 CA LEU A 8 -5.656 5.112 0.186 1.00 1.00 C ATOM 103 C LEU A 8 -6.537 6.003 1.054 1.00 1.00 C ATOM 104 O LEU A 8 -6.394 7.226 1.050 1.00 1.00 O ATOM 105 CB LEU A 8 -6.429 4.648 -1.049 1.00 1.00 C ATOM 106 CG LEU A 8 -5.576 4.417 -2.300 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.438 3.917 -3.449 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.846 5.695 -2.693 1.00 1.00 C ATOM 0 H LEU A 8 -5.321 3.068 0.465 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.790 5.692 -0.133 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.949 3.721 -0.806 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.193 5.390 -1.281 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.832 3.654 -2.073 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.815 3.759 -4.329 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.912 2.977 -3.166 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.206 4.657 -3.676 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.245 5.512 -3.584 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.573 6.480 -2.901 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.197 6.009 -1.876 1.00 1.00 H new ATOM 120 N GLN A 9 -7.444 5.382 1.805 1.00 1.00 N ATOM 121 CA GLN A 9 -8.333 6.133 2.679 1.00 1.00 C ATOM 122 C GLN A 9 -7.659 6.439 4.013 1.00 1.00 C ATOM 123 O GLN A 9 -7.478 7.602 4.373 1.00 1.00 O ATOM 124 CB GLN A 9 -9.660 5.393 2.911 1.00 1.00 C ATOM 125 CG GLN A 9 -9.548 3.876 2.936 1.00 1.00 C ATOM 126 CD GLN A 9 -10.393 3.247 4.026 1.00 1.00 C ATOM 127 OE1 GLN A 9 -10.087 3.367 5.213 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.466 2.573 3.630 1.00 1.00 N ATOM 0 H GLN A 9 -7.580 4.371 1.824 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.557 7.074 2.177 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.086 5.728 3.857 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.361 5.679 2.127 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -9.853 3.477 1.969 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -8.505 3.595 3.082 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.683 2.498 2.636 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -12.073 2.130 4.320 1.00 1.00 H new ATOM 137 N GLN A 10 -7.285 5.393 4.741 1.00 1.00 N ATOM 138 CA GLN A 10 -6.623 5.551 6.036 1.00 1.00 C ATOM 139 C GLN A 10 -5.186 6.048 5.896 1.00 1.00 C ATOM 140 O GLN A 10 -4.406 5.979 6.845 1.00 1.00 O ATOM 141 CB GLN A 10 -6.646 4.234 6.812 1.00 1.00 C ATOM 142 CG GLN A 10 -7.997 3.917 7.435 1.00 1.00 C ATOM 143 CD GLN A 10 -7.872 3.324 8.825 1.00 1.00 C ATOM 144 OE1 GLN A 10 -6.938 3.633 9.564 1.00 1.00 O ATOM 145 NE2 GLN A 10 -8.818 2.464 9.188 1.00 1.00 N ATOM 0 H GLN A 10 -7.428 4.424 4.458 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.180 6.308 6.588 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.365 3.422 6.141 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -5.893 4.272 7.599 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.593 4.828 7.485 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -8.535 3.219 6.793 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.575 2.236 8.543 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -8.787 2.032 10.111 1.00 1.00 H new ATOM 154 N HIS A 11 -4.830 6.527 4.713 1.00 1.00 N ATOM 155 CA HIS A 11 -3.483 7.006 4.460 1.00 1.00 C ATOM 156 C HIS A 11 -3.373 7.621 3.064 1.00 1.00 C ATOM 157 O HIS A 11 -4.378 7.830 2.385 1.00 1.00 O ATOM 158 CB HIS A 11 -2.505 5.841 4.583 1.00 1.00 C ATOM 159 CG HIS A 11 -1.828 5.758 5.913 1.00 1.00 C ATOM 160 ND1 HIS A 11 -0.926 6.699 6.364 1.00 1.00 N ATOM 161 CD2 HIS A 11 -1.925 4.832 6.893 1.00 1.00 C ATOM 162 CE1 HIS A 11 -0.498 6.354 7.567 1.00 1.00 C ATOM 163 NE2 HIS A 11 -1.090 5.225 7.911 1.00 1.00 N ATOM 0 H HIS A 11 -5.459 6.593 3.912 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.243 7.776 5.193 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -3.040 4.909 4.400 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.747 5.932 3.805 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -2.544 3.947 6.879 1.00 1.00 H new ATOM 0 HE1 HIS A 11 0.214 6.902 8.166 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -0.950 4.726 8.789 1.00 1.00 H new ATOM 172 N GLY A 12 -2.142 7.892 2.645 1.00 1.00 N ATOM 173 CA GLY A 12 -1.903 8.463 1.333 1.00 1.00 C ATOM 174 C GLY A 12 -0.610 7.951 0.727 1.00 1.00 C ATOM 175 O GLY A 12 0.310 8.726 0.464 1.00 1.00 O ATOM 0 H GLY A 12 -1.300 7.725 3.195 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.736 8.220 0.673 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.864 9.550 1.410 1.00 1.00 H new ATOM 179 N ASN A 13 -0.537 6.640 0.523 1.00 1.00 N ATOM 180 CA ASN A 13 0.658 6.014 -0.036 1.00 1.00 C ATOM 181 C ASN A 13 0.376 5.355 -1.379 1.00 1.00 C ATOM 182 O ASN A 13 -0.765 5.316 -1.842 1.00 1.00 O ATOM 183 CB ASN A 13 1.197 4.963 0.931 1.00 1.00 C ATOM 184 CG ASN A 13 2.013 5.569 2.055 1.00 1.00 C ATOM 185 OD1 ASN A 13 2.286 6.769 2.064 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.410 4.738 3.012 1.00 1.00 N ATOM 0 H ASN A 13 -1.292 5.988 0.737 1.00 1.00 H new ATOM 0 HA ASN A 13 1.397 6.801 -0.188 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.363 4.402 1.354 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.814 4.252 0.382 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.964 5.088 3.794 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.161 3.750 2.965 1.00 1.00 H new ATOM 193 N VAL A 14 1.432 4.827 -1.993 1.00 1.00 N ATOM 194 CA VAL A 14 1.321 4.153 -3.275 1.00 1.00 C ATOM 195 C VAL A 14 2.280 2.968 -3.348 1.00 1.00 C ATOM 196 O VAL A 14 1.915 1.848 -2.992 1.00 1.00 O ATOM 197 CB VAL A 14 1.586 5.123 -4.440 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.514 4.401 -5.778 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.609 6.291 -4.403 1.00 1.00 C ATOM 0 H VAL A 14 2.379 4.856 -1.616 1.00 1.00 H new ATOM 0 HA VAL A 14 0.300 3.783 -3.365 1.00 1.00 H new ATOM 0 HB VAL A 14 2.595 5.519 -4.325 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.705 5.109 -6.584 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.263 3.610 -5.805 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.522 3.966 -5.904 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.815 6.964 -5.235 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.411 5.915 -4.484 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.723 6.831 -3.463 1.00 1.00 H new ATOM 209 N LYS A 15 3.505 3.211 -3.802 1.00 1.00 N ATOM 210 CA LYS A 15 4.496 2.154 -3.906 1.00 1.00 C ATOM 211 C LYS A 15 4.940 1.695 -2.524 1.00 1.00 C ATOM 212 O LYS A 15 5.359 0.552 -2.344 1.00 1.00 O ATOM 213 CB LYS A 15 5.704 2.628 -4.715 1.00 1.00 C ATOM 214 CG LYS A 15 6.249 3.974 -4.265 1.00 1.00 C ATOM 215 CD LYS A 15 6.001 5.056 -5.306 1.00 1.00 C ATOM 216 CE LYS A 15 7.193 5.992 -5.431 1.00 1.00 C ATOM 217 NZ LYS A 15 8.076 5.616 -6.569 1.00 1.00 N ATOM 0 H LYS A 15 3.832 4.129 -4.102 1.00 1.00 H new ATOM 0 HA LYS A 15 4.038 1.310 -4.422 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.495 1.882 -4.641 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.424 2.692 -5.766 1.00 1.00 H new ATOM 0 HG2 LYS A 15 5.781 4.260 -3.323 1.00 1.00 H new ATOM 0 HG3 LYS A 15 7.319 3.889 -4.076 1.00 1.00 H new ATOM 0 HD2 LYS A 15 5.797 4.593 -6.272 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.114 5.628 -5.033 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.840 7.014 -5.568 1.00 1.00 H new ATOM 0 HE3 LYS A 15 7.767 5.975 -4.505 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 8.877 6.278 -6.621 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 8.434 4.650 -6.426 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.535 5.657 -7.456 1.00 1.00 H new ATOM 231 N GLU A 16 4.840 2.591 -1.547 1.00 1.00 N ATOM 232 CA GLU A 16 5.225 2.274 -0.178 1.00 1.00 C ATOM 233 C GLU A 16 4.257 1.267 0.433 1.00 1.00 C ATOM 234 O GLU A 16 4.664 0.200 0.893 1.00 1.00 O ATOM 235 CB GLU A 16 5.263 3.546 0.673 1.00 1.00 C ATOM 236 CG GLU A 16 6.581 4.298 0.584 1.00 1.00 C ATOM 237 CD GLU A 16 7.092 4.742 1.942 1.00 1.00 C ATOM 238 OE1 GLU A 16 7.687 3.907 2.655 1.00 1.00 O ATOM 239 OE2 GLU A 16 6.896 5.925 2.291 1.00 1.00 O ATOM 0 H GLU A 16 4.496 3.542 -1.679 1.00 1.00 H new ATOM 0 HA GLU A 16 6.221 1.832 -0.197 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.455 4.207 0.360 1.00 1.00 H new ATOM 0 HB3 GLU A 16 5.074 3.283 1.714 1.00 1.00 H new ATOM 0 HG2 GLU A 16 7.327 3.661 0.110 1.00 1.00 H new ATOM 0 HG3 GLU A 16 6.454 5.171 -0.056 1.00 1.00 H new ATOM 246 N CYS A 17 2.972 1.610 0.430 1.00 1.00 N ATOM 247 CA CYS A 17 1.950 0.728 0.981 1.00 1.00 C ATOM 248 C CYS A 17 1.758 -0.497 0.103 1.00 1.00 C ATOM 249 O CYS A 17 1.603 -1.611 0.602 1.00 1.00 O ATOM 250 CB CYS A 17 0.622 1.466 1.131 1.00 1.00 C ATOM 251 SG CYS A 17 -0.160 1.237 2.763 1.00 1.00 S ATOM 0 H CYS A 17 2.616 2.489 0.054 1.00 1.00 H new ATOM 0 HA CYS A 17 2.289 0.404 1.965 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.786 2.530 0.962 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.064 1.123 0.357 1.00 1.00 H new ATOM 256 N GLU A 18 1.770 -0.292 -1.210 1.00 1.00 N ATOM 257 CA GLU A 18 1.600 -1.385 -2.148 1.00 1.00 C ATOM 258 C GLU A 18 2.597 -2.498 -1.858 1.00 1.00 C ATOM 259 O GLU A 18 2.227 -3.661 -1.703 1.00 1.00 O ATOM 260 CB GLU A 18 1.788 -0.875 -3.572 1.00 1.00 C ATOM 261 CG GLU A 18 0.546 -0.224 -4.155 1.00 1.00 C ATOM 262 CD GLU A 18 -0.094 -1.060 -5.247 1.00 1.00 C ATOM 263 OE1 GLU A 18 0.352 -0.960 -6.410 1.00 1.00 O ATOM 264 OE2 GLU A 18 -1.041 -1.814 -4.939 1.00 1.00 O ATOM 0 H GLU A 18 1.896 0.622 -1.644 1.00 1.00 H new ATOM 0 HA GLU A 18 0.593 -1.787 -2.039 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.606 -0.155 -3.586 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.085 -1.707 -4.210 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.179 -0.056 -3.359 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.808 0.754 -4.558 1.00 1.00 H new ATOM 271 N GLU A 19 3.866 -2.123 -1.780 1.00 1.00 N ATOM 272 CA GLU A 19 4.932 -3.076 -1.502 1.00 1.00 C ATOM 273 C GLU A 19 4.872 -3.566 -0.056 1.00 1.00 C ATOM 274 O GLU A 19 5.053 -4.751 0.218 1.00 1.00 O ATOM 275 CB GLU A 19 6.298 -2.442 -1.787 1.00 1.00 C ATOM 276 CG GLU A 19 6.749 -1.450 -0.725 1.00 1.00 C ATOM 277 CD GLU A 19 8.120 -0.873 -1.013 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.257 -0.137 -2.012 1.00 1.00 O ATOM 279 OE2 GLU A 19 9.058 -1.157 -0.237 1.00 1.00 O ATOM 0 H GLU A 19 4.184 -1.162 -1.906 1.00 1.00 H new ATOM 0 HA GLU A 19 4.794 -3.936 -2.157 1.00 1.00 H new ATOM 0 HB2 GLU A 19 7.044 -3.232 -1.873 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.259 -1.935 -2.751 1.00 1.00 H new ATOM 0 HG2 GLU A 19 6.024 -0.639 -0.659 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.763 -1.944 0.246 1.00 1.00 H new ATOM 286 N ALA A 20 4.629 -2.637 0.866 1.00 1.00 N ATOM 287 CA ALA A 20 4.561 -2.964 2.287 1.00 1.00 C ATOM 288 C ALA A 20 3.262 -3.674 2.652 1.00 1.00 C ATOM 289 O ALA A 20 3.093 -4.117 3.788 1.00 1.00 O ATOM 290 CB ALA A 20 4.727 -1.705 3.124 1.00 1.00 C ATOM 0 H ALA A 20 4.476 -1.651 0.653 1.00 1.00 H new ATOM 0 HA ALA A 20 5.378 -3.652 2.503 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.674 -1.962 4.182 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.694 -1.250 2.909 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.932 -1.000 2.882 1.00 1.00 H new ATOM 296 N CYS A 21 2.349 -3.795 1.694 1.00 1.00 N ATOM 297 CA CYS A 21 1.079 -4.467 1.948 1.00 1.00 C ATOM 298 C CYS A 21 1.327 -5.877 2.468 1.00 1.00 C ATOM 299 O CYS A 21 0.717 -6.311 3.445 1.00 1.00 O ATOM 300 CB CYS A 21 0.236 -4.521 0.673 1.00 1.00 C ATOM 301 SG CYS A 21 -1.362 -5.372 0.877 1.00 1.00 S ATOM 0 H CYS A 21 2.462 -3.441 0.744 1.00 1.00 H new ATOM 0 HA CYS A 21 0.533 -3.900 2.702 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.053 -3.504 0.327 1.00 1.00 H new ATOM 0 HB3 CYS A 21 0.807 -5.024 -0.107 1.00 1.00 H new ATOM 306 N LYS A 22 2.237 -6.580 1.807 1.00 1.00 N ATOM 307 CA LYS A 22 2.591 -7.931 2.187 1.00 1.00 C ATOM 308 C LYS A 22 3.383 -7.943 3.492 1.00 1.00 C ATOM 309 O LYS A 22 3.463 -8.967 4.170 1.00 1.00 O ATOM 310 CB LYS A 22 3.410 -8.568 1.070 1.00 1.00 C ATOM 311 CG LYS A 22 2.579 -8.968 -0.138 1.00 1.00 C ATOM 312 CD LYS A 22 2.129 -7.752 -0.931 1.00 1.00 C ATOM 313 CE LYS A 22 1.802 -8.114 -2.370 1.00 1.00 C ATOM 314 NZ LYS A 22 0.553 -7.453 -2.840 1.00 1.00 N ATOM 0 H LYS A 22 2.746 -6.227 0.996 1.00 1.00 H new ATOM 0 HA LYS A 22 1.677 -8.503 2.345 1.00 1.00 H new ATOM 0 HB2 LYS A 22 4.184 -7.869 0.753 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.918 -9.450 1.460 1.00 1.00 H new ATOM 0 HG2 LYS A 22 3.163 -9.627 -0.781 1.00 1.00 H new ATOM 0 HG3 LYS A 22 1.707 -9.533 0.190 1.00 1.00 H new ATOM 0 HD2 LYS A 22 1.251 -7.312 -0.457 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.913 -6.995 -0.915 1.00 1.00 H new ATOM 0 HE2 LYS A 22 2.631 -7.823 -3.015 1.00 1.00 H new ATOM 0 HE3 LYS A 22 1.695 -9.195 -2.457 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 0.366 -7.726 -3.826 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -0.244 -7.750 -2.241 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 0.664 -6.421 -2.782 1.00 1.00 H new ATOM 328 N HIS A 23 3.964 -6.799 3.839 1.00 1.00 N ATOM 329 CA HIS A 23 4.745 -6.676 5.061 1.00 1.00 C ATOM 330 C HIS A 23 3.836 -6.300 6.233 1.00 1.00 C ATOM 331 O HIS A 23 2.837 -5.604 6.055 1.00 1.00 O ATOM 332 CB HIS A 23 5.857 -5.634 4.863 1.00 1.00 C ATOM 333 CG HIS A 23 6.350 -5.000 6.126 1.00 1.00 C ATOM 334 ND1 HIS A 23 7.666 -5.051 6.537 1.00 1.00 N ATOM 335 CD2 HIS A 23 5.691 -4.293 7.070 1.00 1.00 C ATOM 336 CE1 HIS A 23 7.793 -4.400 7.679 1.00 1.00 C ATOM 337 NE2 HIS A 23 6.608 -3.928 8.024 1.00 1.00 N ATOM 0 H HIS A 23 3.907 -5.942 3.288 1.00 1.00 H new ATOM 0 HA HIS A 23 5.210 -7.634 5.292 1.00 1.00 H new ATOM 0 HB2 HIS A 23 6.698 -6.111 4.359 1.00 1.00 H new ATOM 0 HB3 HIS A 23 5.490 -4.852 4.199 1.00 1.00 H new ATOM 0 HD2 HIS A 23 4.637 -4.058 7.073 1.00 1.00 H new ATOM 0 HE1 HIS A 23 8.710 -4.275 8.236 1.00 1.00 H new ATOM 0 HE2 HIS A 23 6.408 -3.382 8.862 1.00 1.00 H new ATOM 346 N PRO A 24 4.172 -6.760 7.450 1.00 1.00 N ATOM 347 CA PRO A 24 3.383 -6.472 8.647 1.00 1.00 C ATOM 348 C PRO A 24 3.601 -5.056 9.155 1.00 1.00 C ATOM 349 O PRO A 24 4.439 -4.813 10.025 1.00 1.00 O ATOM 350 CB PRO A 24 3.897 -7.483 9.660 1.00 1.00 C ATOM 351 CG PRO A 24 5.306 -7.745 9.254 1.00 1.00 C ATOM 352 CD PRO A 24 5.347 -7.598 7.753 1.00 1.00 C ATOM 0 HA PRO A 24 2.312 -6.545 8.456 1.00 1.00 H new ATOM 0 HB2 PRO A 24 3.845 -7.088 10.675 1.00 1.00 H new ATOM 0 HB3 PRO A 24 3.304 -8.397 9.643 1.00 1.00 H new ATOM 0 HG2 PRO A 24 5.986 -7.040 9.733 1.00 1.00 H new ATOM 0 HG3 PRO A 24 5.618 -8.745 9.556 1.00 1.00 H new ATOM 0 HD2 PRO A 24 6.272 -7.125 7.422 1.00 1.00 H new ATOM 0 HD3 PRO A 24 5.288 -8.565 7.254 1.00 1.00 H new ATOM 360 N VAL A 25 2.837 -4.130 8.604 1.00 1.00 N ATOM 361 CA VAL A 25 2.926 -2.727 8.984 1.00 1.00 C ATOM 362 C VAL A 25 2.762 -2.550 10.491 1.00 1.00 C ATOM 363 O VAL A 25 2.210 -3.415 11.171 1.00 1.00 O ATOM 364 CB VAL A 25 1.863 -1.881 8.262 1.00 1.00 C ATOM 365 CG1 VAL A 25 2.096 -0.400 8.512 1.00 1.00 C ATOM 366 CG2 VAL A 25 1.861 -2.184 6.770 1.00 1.00 C ATOM 0 H VAL A 25 2.141 -4.325 7.885 1.00 1.00 H new ATOM 0 HA VAL A 25 3.917 -2.384 8.687 1.00 1.00 H new ATOM 0 HB VAL A 25 0.884 -2.143 8.664 1.00 1.00 H new ATOM 0 HG11 VAL A 25 1.334 0.181 7.993 1.00 1.00 H new ATOM 0 HG12 VAL A 25 2.040 -0.198 9.582 1.00 1.00 H new ATOM 0 HG13 VAL A 25 3.082 -0.119 8.141 1.00 1.00 H new ATOM 0 HG21 VAL A 25 1.103 -1.576 6.276 1.00 1.00 H new ATOM 0 HG22 VAL A 25 2.840 -1.954 6.351 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.638 -3.239 6.613 1.00 1.00 H new ATOM 376 N GLU A 26 3.244 -1.423 11.007 1.00 1.00 N ATOM 377 CA GLU A 26 3.149 -1.134 12.432 1.00 1.00 C ATOM 378 C GLU A 26 1.891 -0.329 12.741 1.00 1.00 C ATOM 379 O GLU A 26 1.481 -0.300 13.920 1.00 1.00 O ATOM 380 CB GLU A 26 4.389 -0.370 12.903 1.00 1.00 C ATOM 381 CG GLU A 26 5.416 -1.248 13.600 1.00 1.00 C ATOM 382 CD GLU A 26 6.655 -1.480 12.756 1.00 1.00 C ATOM 383 OE1 GLU A 26 7.601 -0.672 12.857 1.00 1.00 O ATOM 384 OE2 GLU A 26 6.677 -2.470 11.995 1.00 1.00 O ATOM 385 OXT GLU A 26 1.326 0.268 11.800 1.00 1.00 O ATOM 0 H GLU A 26 3.704 -0.696 10.459 1.00 1.00 H new ATOM 0 HA GLU A 26 3.091 -2.082 12.967 1.00 1.00 H new ATOM 0 HB2 GLU A 26 4.857 0.111 12.044 1.00 1.00 H new ATOM 0 HB3 GLU A 26 4.080 0.424 13.583 1.00 1.00 H new ATOM 0 HG2 GLU A 26 5.705 -0.784 14.543 1.00 1.00 H new ATOM 0 HG3 GLU A 26 4.962 -2.208 13.844 1.00 1.00 H new TER 392 GLU A 26