USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 219 hydrogens (6 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0167 (180deg=-0.0167) USER MOD Single : A 9 LYS NZ :NH3+ -173:sc= 1.14 (180deg=0.885) USER MOD Single : A 10 LYS NZ :NH3+ 164:sc= 0.815 (180deg=0.443) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -1.53! C(o=-1.5!,f=-2.3!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.773 6.866 8.670 1.00 0.00 N HETATM 2 CA PCA A 1 3.744 7.753 8.048 1.00 0.00 C HETATM 3 CB PCA A 1 3.928 8.857 9.105 1.00 0.00 C HETATM 4 CG PCA A 1 3.145 8.417 10.335 1.00 0.00 C HETATM 5 CD PCA A 1 2.565 7.077 9.950 1.00 0.00 C HETATM 6 OE PCA A 1 2.086 6.300 10.798 1.00 0.00 O HETATM 7 C PCA A 1 5.054 7.027 7.783 1.00 0.00 C HETATM 8 O PCA A 1 6.133 7.610 7.865 1.00 0.00 O HETATM 0 H2 PCA A 1 1.888 7.385 8.841 1.00 0.00 H new HETATM 0 HA PCA A 1 3.421 8.134 7.079 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.983 8.992 9.345 1.00 0.00 H new HETATM 0 HB3 PCA A 1 3.561 9.814 8.734 1.00 0.00 H new HETATM 0 HG2 PCA A 1 3.791 8.334 11.209 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.361 9.133 10.584 1.00 0.00 H new ATOM 15 N ARG A 2 4.945 5.745 7.477 1.00 0.00 N ATOM 16 CA ARG A 2 6.111 4.918 7.209 1.00 0.00 C ATOM 17 C ARG A 2 6.606 5.121 5.784 1.00 0.00 C ATOM 18 O ARG A 2 5.832 5.491 4.899 1.00 0.00 O ATOM 19 CB ARG A 2 5.784 3.444 7.447 1.00 0.00 C ATOM 20 CG ARG A 2 5.321 3.142 8.863 1.00 0.00 C ATOM 21 CD ARG A 2 6.304 3.673 9.898 1.00 0.00 C ATOM 22 NE ARG A 2 5.888 3.352 11.265 1.00 0.00 N ATOM 23 CZ ARG A 2 6.039 2.151 11.829 1.00 0.00 C ATOM 24 NH1 ARG A 2 6.694 1.185 11.196 1.00 0.00 N ATOM 25 NH2 ARG A 2 5.555 1.929 13.048 1.00 0.00 N ATOM 0 H ARG A 2 4.055 5.251 7.408 1.00 0.00 H new ATOM 0 HA ARG A 2 6.904 5.219 7.894 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.008 3.135 6.747 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.668 2.845 7.228 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.340 3.588 9.029 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.207 2.065 8.987 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.291 3.250 9.711 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.395 4.754 9.791 1.00 0.00 H new ATOM 0 HE ARG A 2 5.457 4.091 11.820 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.087 1.357 10.271 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.804 0.271 11.635 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.071 2.675 13.548 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.668 1.013 13.483 1.00 0.00 H new ATOM 39 N ALA A 3 7.894 4.875 5.567 1.00 0.00 N ATOM 40 CA ALA A 3 8.480 5.022 4.245 1.00 0.00 C ATOM 41 C ALA A 3 7.878 3.999 3.293 1.00 0.00 C ATOM 42 O ALA A 3 7.709 2.834 3.648 1.00 0.00 O ATOM 43 CB ALA A 3 9.989 4.872 4.300 1.00 0.00 C ATOM 0 H ALA A 3 8.548 4.574 6.289 1.00 0.00 H new ATOM 0 HA ALA A 3 8.255 6.023 3.878 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.403 4.986 3.298 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.407 5.637 4.955 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.243 3.885 4.687 1.00 0.00 H new ATOM 49 N CYS A 4 7.539 4.439 2.098 1.00 0.00 N ATOM 50 CA CYS A 4 6.929 3.554 1.122 1.00 0.00 C ATOM 51 C CYS A 4 7.065 4.088 -0.296 1.00 0.00 C ATOM 52 O CYS A 4 6.738 5.246 -0.570 1.00 0.00 O ATOM 53 CB CYS A 4 5.442 3.373 1.448 1.00 0.00 C ATOM 54 SG CYS A 4 4.459 2.691 0.073 1.00 0.00 S ATOM 0 H CYS A 4 7.674 5.398 1.779 1.00 0.00 H new ATOM 0 HA CYS A 4 7.451 2.599 1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.347 2.714 2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.024 4.337 1.737 1.00 0.00 H new ATOM 59 N PRO A 5 7.516 3.236 -1.230 1.00 0.00 N ATOM 60 CA PRO A 5 7.639 3.616 -2.628 1.00 0.00 C ATOM 61 C PRO A 5 6.255 3.735 -3.247 1.00 0.00 C ATOM 62 O PRO A 5 5.417 2.849 -3.094 1.00 0.00 O ATOM 63 CB PRO A 5 8.423 2.466 -3.256 1.00 0.00 C ATOM 64 CG PRO A 5 8.164 1.289 -2.376 1.00 0.00 C ATOM 65 CD PRO A 5 7.898 1.830 -0.995 1.00 0.00 C ATOM 0 HA PRO A 5 8.133 4.577 -2.775 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.092 2.275 -4.277 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.488 2.695 -3.304 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.310 0.716 -2.738 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.021 0.615 -2.369 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.101 1.278 -0.497 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.781 1.757 -0.361 1.00 0.00 H new ATOM 73 N ARG A 6 6.002 4.840 -3.917 1.00 0.00 N ATOM 74 CA ARG A 6 4.700 5.059 -4.520 1.00 0.00 C ATOM 75 C ARG A 6 4.496 4.170 -5.737 1.00 0.00 C ATOM 76 O ARG A 6 5.236 4.253 -6.717 1.00 0.00 O ATOM 77 CB ARG A 6 4.503 6.536 -4.875 1.00 0.00 C ATOM 78 CG ARG A 6 4.044 7.383 -3.691 1.00 0.00 C ATOM 79 CD ARG A 6 5.108 7.480 -2.605 1.00 0.00 C ATOM 80 NE ARG A 6 4.544 7.871 -1.311 1.00 0.00 N ATOM 81 CZ ARG A 6 3.843 7.048 -0.521 1.00 0.00 C ATOM 82 NH1 ARG A 6 3.718 5.763 -0.831 1.00 0.00 N ATOM 83 NH2 ARG A 6 3.297 7.498 0.601 1.00 0.00 N ATOM 0 H ARG A 6 6.673 5.595 -4.058 1.00 0.00 H new ATOM 0 HA ARG A 6 3.943 4.786 -3.784 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.440 6.939 -5.260 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.769 6.616 -5.677 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.791 8.384 -4.039 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.135 6.953 -3.270 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.611 6.518 -2.504 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.865 8.206 -2.904 1.00 0.00 H new ATOM 0 HE ARG A 6 4.694 8.828 -0.992 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.157 5.397 -1.676 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.183 5.142 -0.225 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.410 8.476 0.866 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.764 6.866 1.198 1.00 0.00 H new ATOM 97 N ILE A 7 3.485 3.322 -5.653 1.00 0.00 N ATOM 98 CA ILE A 7 3.150 2.400 -6.720 1.00 0.00 C ATOM 99 C ILE A 7 1.643 2.159 -6.723 1.00 0.00 C ATOM 100 O ILE A 7 0.981 2.275 -5.690 1.00 0.00 O ATOM 101 CB ILE A 7 3.902 1.055 -6.576 1.00 0.00 C ATOM 102 CG1 ILE A 7 3.788 0.231 -7.863 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.363 0.266 -5.390 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.564 -1.068 -7.828 1.00 0.00 C ATOM 0 H ILE A 7 2.873 3.255 -4.840 1.00 0.00 H new ATOM 0 HA ILE A 7 3.459 2.847 -7.665 1.00 0.00 H new ATOM 0 HB ILE A 7 4.956 1.270 -6.398 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.737 0.011 -8.050 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.142 0.832 -8.701 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.903 -0.677 -5.304 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.497 0.845 -4.477 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.302 0.064 -5.539 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.434 -1.595 -8.773 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.622 -0.856 -7.673 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.195 -1.690 -7.012 1.00 0.00 H new ATOM 116 N LEU A 8 1.102 1.849 -7.883 1.00 0.00 N ATOM 117 CA LEU A 8 -0.325 1.615 -8.018 1.00 0.00 C ATOM 118 C LEU A 8 -0.673 0.139 -7.879 1.00 0.00 C ATOM 119 O LEU A 8 -0.969 -0.537 -8.863 1.00 0.00 O ATOM 120 CB LEU A 8 -0.827 2.165 -9.351 1.00 0.00 C ATOM 121 CG LEU A 8 -0.876 3.690 -9.431 1.00 0.00 C ATOM 122 CD1 LEU A 8 -0.751 4.156 -10.873 1.00 0.00 C ATOM 123 CD2 LEU A 8 -2.164 4.219 -8.819 1.00 0.00 C ATOM 0 H LEU A 8 1.630 1.752 -8.751 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.826 2.143 -7.206 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.184 1.793 -10.148 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.826 1.772 -9.538 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.034 4.085 -8.863 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.788 5.245 -10.908 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.197 3.812 -11.286 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.572 3.746 -11.460 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.179 5.307 -8.886 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.018 3.810 -9.359 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.219 3.919 -7.772 1.00 0.00 H new ATOM 135 N LYS A 9 -0.651 -0.356 -6.650 1.00 0.00 N ATOM 136 CA LYS A 9 -0.986 -1.747 -6.391 1.00 0.00 C ATOM 137 C LYS A 9 -2.143 -1.811 -5.407 1.00 0.00 C ATOM 138 O LYS A 9 -2.053 -1.268 -4.308 1.00 0.00 O ATOM 139 CB LYS A 9 0.247 -2.498 -5.853 1.00 0.00 C ATOM 140 CG LYS A 9 -0.023 -3.923 -5.366 1.00 0.00 C ATOM 141 CD LYS A 9 -0.271 -3.949 -3.866 1.00 0.00 C ATOM 142 CE LYS A 9 -0.205 -5.351 -3.279 1.00 0.00 C ATOM 143 NZ LYS A 9 -1.418 -6.159 -3.576 1.00 0.00 N ATOM 0 H LYS A 9 -0.406 0.183 -5.820 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.292 -2.231 -7.319 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.002 -2.536 -6.639 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.672 -1.924 -5.030 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.888 -4.332 -5.888 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.827 -4.561 -5.609 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.466 -3.318 -3.370 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.251 -3.519 -3.657 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.673 -5.864 -3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.076 -5.282 -2.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.372 -7.058 -3.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.266 -5.633 -3.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.465 -6.352 -4.597 1.00 0.00 H new ATOM 157 N LYS A 10 -3.231 -2.467 -5.802 1.00 0.00 N ATOM 158 CA LYS A 10 -4.389 -2.587 -4.929 1.00 0.00 C ATOM 159 C LYS A 10 -4.051 -3.422 -3.711 1.00 0.00 C ATOM 160 O LYS A 10 -3.551 -4.541 -3.829 1.00 0.00 O ATOM 161 CB LYS A 10 -5.591 -3.193 -5.655 1.00 0.00 C ATOM 162 CG LYS A 10 -6.479 -2.153 -6.314 1.00 0.00 C ATOM 163 CD LYS A 10 -7.909 -2.645 -6.467 1.00 0.00 C ATOM 164 CE LYS A 10 -8.580 -2.827 -5.110 1.00 0.00 C ATOM 165 NZ LYS A 10 -8.545 -1.577 -4.297 1.00 0.00 N ATOM 0 H LYS A 10 -3.333 -2.918 -6.711 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.660 -1.579 -4.614 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.235 -3.891 -6.413 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.183 -3.769 -4.945 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.471 -1.239 -5.720 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.075 -1.899 -7.294 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.479 -1.933 -7.064 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.914 -3.591 -7.008 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.615 -3.136 -5.256 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.082 -3.629 -4.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.229 -1.651 -3.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.590 -1.443 -3.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.791 -0.765 -4.898 1.00 0.00 H new ATOM 179 N CYS A 11 -4.308 -2.861 -2.550 1.00 0.00 N ATOM 180 CA CYS A 11 -4.018 -3.529 -1.298 1.00 0.00 C ATOM 181 C CYS A 11 -5.260 -4.149 -0.680 1.00 0.00 C ATOM 182 O CYS A 11 -6.343 -3.562 -0.688 1.00 0.00 O ATOM 183 CB CYS A 11 -3.402 -2.537 -0.318 1.00 0.00 C ATOM 184 SG CYS A 11 -4.340 -0.985 -0.157 1.00 0.00 S ATOM 0 H CYS A 11 -4.721 -1.934 -2.446 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.315 -4.335 -1.510 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.326 -3.008 0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.387 -2.305 -0.640 1.00 0.00 H new ATOM 189 N ARG A 12 -5.079 -5.335 -0.132 1.00 0.00 N ATOM 190 CA ARG A 12 -6.146 -6.061 0.535 1.00 0.00 C ATOM 191 C ARG A 12 -5.934 -5.951 2.041 1.00 0.00 C ATOM 192 O ARG A 12 -6.684 -6.518 2.840 1.00 0.00 O ATOM 193 CB ARG A 12 -6.128 -7.526 0.100 1.00 0.00 C ATOM 194 CG ARG A 12 -6.307 -7.713 -1.396 1.00 0.00 C ATOM 195 CD ARG A 12 -5.805 -9.074 -1.848 1.00 0.00 C ATOM 196 NE ARG A 12 -4.347 -9.170 -1.753 1.00 0.00 N ATOM 197 CZ ARG A 12 -3.648 -10.283 -1.976 1.00 0.00 C ATOM 198 NH1 ARG A 12 -4.271 -11.409 -2.311 1.00 0.00 N ATOM 199 NH2 ARG A 12 -2.323 -10.266 -1.865 1.00 0.00 N ATOM 0 H ARG A 12 -4.185 -5.825 -0.136 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.114 -5.638 0.268 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.183 -7.976 0.404 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.920 -8.062 0.623 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.361 -7.608 -1.654 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.769 -6.929 -1.929 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.262 -9.852 -1.237 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.116 -9.254 -2.877 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.831 -8.328 -1.499 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.287 -11.423 -2.398 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.733 -12.259 -2.481 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.844 -9.403 -1.610 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.786 -11.116 -2.035 1.00 0.00 H new ATOM 213 N ARG A 13 -4.873 -5.215 2.390 1.00 0.00 N ATOM 214 CA ARG A 13 -4.445 -4.964 3.767 1.00 0.00 C ATOM 215 C ARG A 13 -3.036 -4.396 3.745 1.00 0.00 C ATOM 216 O ARG A 13 -2.353 -4.489 2.728 1.00 0.00 O ATOM 217 CB ARG A 13 -4.466 -6.237 4.622 1.00 0.00 C ATOM 218 CG ARG A 13 -3.719 -7.411 4.008 1.00 0.00 C ATOM 219 CD ARG A 13 -4.212 -8.729 4.579 1.00 0.00 C ATOM 220 NE ARG A 13 -5.656 -8.889 4.387 1.00 0.00 N ATOM 221 CZ ARG A 13 -6.349 -9.958 4.778 1.00 0.00 C ATOM 222 NH1 ARG A 13 -5.731 -10.979 5.364 1.00 0.00 N ATOM 223 NH2 ARG A 13 -7.662 -10.004 4.579 1.00 0.00 N ATOM 0 H ARG A 13 -4.272 -4.765 1.700 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.144 -4.258 4.215 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.032 -6.014 5.597 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.502 -6.529 4.794 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.853 -7.406 2.926 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.651 -7.306 4.197 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.686 -9.554 4.099 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.977 -8.777 5.642 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.163 -8.134 3.925 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.723 -10.946 5.516 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.265 -11.795 5.662 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.137 -9.222 4.128 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.195 -10.821 4.877 1.00 0.00 H new ATOM 237 N ASP A 14 -2.606 -3.817 4.856 1.00 0.00 N ATOM 238 CA ASP A 14 -1.263 -3.238 4.949 1.00 0.00 C ATOM 239 C ASP A 14 -0.204 -4.299 4.679 1.00 0.00 C ATOM 240 O ASP A 14 0.794 -4.042 4.017 1.00 0.00 O ATOM 241 CB ASP A 14 -1.033 -2.607 6.325 1.00 0.00 C ATOM 242 CG ASP A 14 -1.898 -1.387 6.557 1.00 0.00 C ATOM 243 OD1 ASP A 14 -2.608 -0.975 5.615 1.00 0.00 O ATOM 244 OD2 ASP A 14 -1.871 -0.846 7.677 1.00 0.00 O ATOM 0 H ASP A 14 -3.162 -3.733 5.707 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.181 -2.457 4.193 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.239 -3.346 7.099 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.016 -2.328 6.422 1.00 0.00 H new ATOM 249 N SER A 15 -0.448 -5.503 5.189 1.00 0.00 N ATOM 250 CA SER A 15 0.465 -6.628 5.006 1.00 0.00 C ATOM 251 C SER A 15 0.574 -7.025 3.530 1.00 0.00 C ATOM 252 O SER A 15 1.526 -7.686 3.126 1.00 0.00 O ATOM 253 CB SER A 15 -0.009 -7.820 5.841 1.00 0.00 C ATOM 254 OG SER A 15 0.857 -8.931 5.702 1.00 0.00 O ATOM 0 H SER A 15 -1.279 -5.726 5.737 1.00 0.00 H new ATOM 0 HA SER A 15 1.456 -6.321 5.341 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.065 -7.531 6.890 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.016 -8.102 5.534 1.00 0.00 H new ATOM 0 HG SER A 15 0.526 -9.674 6.249 1.00 0.00 H new ATOM 260 N ASP A 16 -0.410 -6.610 2.736 1.00 0.00 N ATOM 261 CA ASP A 16 -0.433 -6.903 1.303 1.00 0.00 C ATOM 262 C ASP A 16 0.491 -5.932 0.571 1.00 0.00 C ATOM 263 O ASP A 16 0.897 -6.158 -0.568 1.00 0.00 O ATOM 264 CB ASP A 16 -1.867 -6.769 0.775 1.00 0.00 C ATOM 265 CG ASP A 16 -2.044 -7.205 -0.669 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.204 -7.948 -1.203 1.00 0.00 O ATOM 267 OD2 ASP A 16 -3.067 -6.831 -1.273 1.00 0.00 O ATOM 0 H ASP A 16 -1.208 -6.066 3.063 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.086 -7.922 1.131 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.531 -7.361 1.405 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.181 -5.730 0.870 1.00 0.00 H new ATOM 272 N CYS A 17 0.811 -4.842 1.248 1.00 0.00 N ATOM 273 CA CYS A 17 1.675 -3.814 0.699 1.00 0.00 C ATOM 274 C CYS A 17 3.142 -4.105 1.002 1.00 0.00 C ATOM 275 O CYS A 17 3.479 -4.618 2.069 1.00 0.00 O ATOM 276 CB CYS A 17 1.260 -2.454 1.250 1.00 0.00 C ATOM 277 SG CYS A 17 -0.323 -1.857 0.585 1.00 0.00 S ATOM 0 H CYS A 17 0.479 -4.646 2.192 1.00 0.00 H new ATOM 0 HA CYS A 17 1.567 -3.805 -0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.189 -2.517 2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.039 -1.726 1.023 1.00 0.00 H new ATOM 282 N PRO A 18 4.038 -3.794 0.050 1.00 0.00 N ATOM 283 CA PRO A 18 5.477 -4.037 0.201 1.00 0.00 C ATOM 284 C PRO A 18 6.143 -3.102 1.211 1.00 0.00 C ATOM 285 O PRO A 18 5.768 -1.938 1.347 1.00 0.00 O ATOM 286 CB PRO A 18 6.029 -3.784 -1.203 1.00 0.00 C ATOM 287 CG PRO A 18 5.055 -2.850 -1.837 1.00 0.00 C ATOM 288 CD PRO A 18 3.709 -3.193 -1.259 1.00 0.00 C ATOM 0 HA PRO A 18 5.673 -5.039 0.584 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.026 -3.346 -1.162 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.111 -4.712 -1.768 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.316 -1.813 -1.627 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.054 -2.965 -2.921 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.083 -2.308 -1.148 1.00 0.00 H new ATOM 0 HD3 PRO A 18 3.165 -3.891 -1.896 1.00 0.00 H new ATOM 296 N GLY A 19 7.141 -3.626 1.916 1.00 0.00 N ATOM 297 CA GLY A 19 7.855 -2.837 2.903 1.00 0.00 C ATOM 298 C GLY A 19 6.937 -2.295 3.976 1.00 0.00 C ATOM 299 O GLY A 19 6.143 -3.037 4.547 1.00 0.00 O ATOM 0 H GLY A 19 7.469 -4.587 1.820 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.628 -3.450 3.365 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.360 -2.008 2.407 1.00 0.00 H new ATOM 303 N GLU A 20 7.037 -1.001 4.239 1.00 0.00 N ATOM 304 CA GLU A 20 6.197 -0.368 5.239 1.00 0.00 C ATOM 305 C GLU A 20 5.045 0.385 4.581 1.00 0.00 C ATOM 306 O GLU A 20 4.508 1.335 5.151 1.00 0.00 O ATOM 307 CB GLU A 20 7.013 0.587 6.110 1.00 0.00 C ATOM 308 CG GLU A 20 8.103 -0.093 6.919 1.00 0.00 C ATOM 309 CD GLU A 20 8.674 0.816 7.987 1.00 0.00 C ATOM 310 OE1 GLU A 20 7.917 1.201 8.907 1.00 0.00 O ATOM 311 OE2 GLU A 20 9.870 1.153 7.906 1.00 0.00 O ATOM 0 H GLU A 20 7.691 -0.371 3.774 1.00 0.00 H new ATOM 0 HA GLU A 20 5.785 -1.153 5.873 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.468 1.345 5.472 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.339 1.106 6.792 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.699 -0.991 7.386 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.903 -0.413 6.251 1.00 0.00 H new ATOM 318 N CYS A 21 4.658 -0.053 3.388 1.00 0.00 N ATOM 319 CA CYS A 21 3.553 0.574 2.675 1.00 0.00 C ATOM 320 C CYS A 21 2.240 0.281 3.389 1.00 0.00 C ATOM 321 O CYS A 21 2.056 -0.808 3.938 1.00 0.00 O ATOM 322 CB CYS A 21 3.494 0.080 1.230 1.00 0.00 C ATOM 323 SG CYS A 21 4.828 0.703 0.162 1.00 0.00 S ATOM 0 H CYS A 21 5.091 -0.835 2.897 1.00 0.00 H new ATOM 0 HA CYS A 21 3.715 1.652 2.661 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.526 -1.010 1.231 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.536 0.371 0.799 1.00 0.00 H new ATOM 328 N ILE A 22 1.336 1.242 3.386 1.00 0.00 N ATOM 329 CA ILE A 22 0.049 1.078 4.040 1.00 0.00 C ATOM 330 C ILE A 22 -1.074 1.089 3.016 1.00 0.00 C ATOM 331 O ILE A 22 -0.919 1.627 1.915 1.00 0.00 O ATOM 332 CB ILE A 22 -0.203 2.170 5.106 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.166 3.564 4.474 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.823 2.059 6.229 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.488 4.684 5.442 1.00 0.00 C ATOM 0 H ILE A 22 1.469 2.148 2.937 1.00 0.00 H new ATOM 0 HA ILE A 22 0.068 0.114 4.547 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.196 2.018 5.528 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.824 3.735 4.052 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.875 3.596 3.647 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.634 2.833 6.972 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.744 1.078 6.698 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.825 2.186 5.820 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.442 5.640 4.921 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.490 4.539 5.846 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.236 4.680 6.257 1.00 0.00 H new ATOM 347 N CYS A 23 -2.193 0.484 3.367 1.00 0.00 N ATOM 348 CA CYS A 23 -3.326 0.423 2.467 1.00 0.00 C ATOM 349 C CYS A 23 -4.087 1.747 2.480 1.00 0.00 C ATOM 350 O CYS A 23 -4.799 2.062 3.434 1.00 0.00 O ATOM 351 CB CYS A 23 -4.249 -0.735 2.857 1.00 0.00 C ATOM 352 SG CYS A 23 -5.414 -1.233 1.548 1.00 0.00 S ATOM 0 H CYS A 23 -2.340 0.029 4.268 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.961 0.248 1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.638 -1.595 3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.816 -0.451 3.744 1.00 0.00 H new ATOM 357 N LYS A 24 -3.926 2.520 1.414 1.00 0.00 N ATOM 358 CA LYS A 24 -4.591 3.812 1.289 1.00 0.00 C ATOM 359 C LYS A 24 -6.100 3.638 1.156 1.00 0.00 C ATOM 360 O LYS A 24 -6.575 2.588 0.734 1.00 0.00 O ATOM 361 CB LYS A 24 -4.058 4.576 0.079 1.00 0.00 C ATOM 362 CG LYS A 24 -2.571 4.841 0.133 1.00 0.00 C ATOM 363 CD LYS A 24 -2.074 5.490 -1.149 1.00 0.00 C ATOM 364 CE LYS A 24 -2.712 6.848 -1.381 1.00 0.00 C ATOM 365 NZ LYS A 24 -2.231 7.474 -2.643 1.00 0.00 N ATOM 0 H LYS A 24 -3.337 2.273 0.619 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.380 4.382 2.194 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.284 4.011 -0.825 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.585 5.527 0.000 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.346 5.488 0.981 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.039 3.904 0.298 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.991 5.601 -1.103 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.292 4.837 -1.994 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.796 6.739 -1.419 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.487 7.504 -0.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.688 8.400 -2.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.200 7.601 -2.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.468 6.859 -3.448 1.00 0.00 H new ATOM 379 N GLY A 25 -6.837 4.684 1.520 1.00 0.00 N ATOM 380 CA GLY A 25 -8.292 4.657 1.450 1.00 0.00 C ATOM 381 C GLY A 25 -8.833 4.271 0.082 1.00 0.00 C ATOM 382 O GLY A 25 -9.889 3.651 -0.015 1.00 0.00 O ATOM 0 H GLY A 25 -6.448 5.561 1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.669 3.953 2.192 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.678 5.640 1.719 1.00 0.00 H new ATOM 386 N ASN A 26 -8.114 4.635 -0.980 1.00 0.00 N ATOM 387 CA ASN A 26 -8.549 4.309 -2.339 1.00 0.00 C ATOM 388 C ASN A 26 -8.318 2.827 -2.646 1.00 0.00 C ATOM 389 O ASN A 26 -8.733 2.321 -3.692 1.00 0.00 O ATOM 390 CB ASN A 26 -7.846 5.193 -3.378 1.00 0.00 C ATOM 391 CG ASN A 26 -6.374 4.874 -3.547 1.00 0.00 C ATOM 392 OD1 ASN A 26 -5.580 5.015 -2.616 1.00 0.00 O ATOM 393 ND2 ASN A 26 -5.996 4.456 -4.745 1.00 0.00 N ATOM 0 H ASN A 26 -7.236 5.151 -0.927 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.619 4.509 -2.399 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.347 5.079 -4.339 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.952 6.238 -3.086 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.016 4.238 -4.923 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.685 4.352 -5.490 1.00 0.00 H new ATOM 400 N GLY A 27 -7.670 2.130 -1.721 1.00 0.00 N ATOM 401 CA GLY A 27 -7.418 0.715 -1.890 1.00 0.00 C ATOM 402 C GLY A 27 -6.143 0.422 -2.645 1.00 0.00 C ATOM 403 O GLY A 27 -6.032 -0.617 -3.303 1.00 0.00 O ATOM 0 H GLY A 27 -7.313 2.525 -0.851 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.368 0.242 -0.909 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.257 0.264 -2.419 1.00 0.00 H new ATOM 407 N TYR A 28 -5.172 1.313 -2.523 1.00 0.00 N ATOM 408 CA TYR A 28 -3.873 1.139 -3.162 1.00 0.00 C ATOM 409 C TYR A 28 -2.784 1.316 -2.130 1.00 0.00 C ATOM 410 O TYR A 28 -2.987 1.959 -1.108 1.00 0.00 O ATOM 411 CB TYR A 28 -3.635 2.127 -4.309 1.00 0.00 C ATOM 412 CG TYR A 28 -4.260 1.724 -5.628 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.579 1.308 -5.709 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.514 1.753 -6.799 1.00 0.00 C ATOM 415 CE1 TYR A 28 -6.137 0.933 -6.912 1.00 0.00 C ATOM 416 CE2 TYR A 28 -4.066 1.379 -8.005 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.377 0.967 -8.056 1.00 0.00 C ATOM 418 OH TYR A 28 -5.932 0.589 -9.256 1.00 0.00 O ATOM 0 H TYR A 28 -5.259 2.173 -1.982 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.856 0.135 -3.587 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.027 3.102 -4.019 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.561 2.245 -4.452 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.181 1.277 -4.813 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.483 2.074 -6.764 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.168 0.614 -6.955 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.472 1.409 -8.906 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.262 0.672 -9.967 1.00 0.00 H new ATOM 428 N CYS A 29 -1.642 0.742 -2.404 1.00 0.00 N ATOM 429 CA CYS A 29 -0.509 0.829 -1.496 1.00 0.00 C ATOM 430 C CYS A 29 0.123 2.212 -1.540 1.00 0.00 C ATOM 431 O CYS A 29 0.461 2.723 -2.609 1.00 0.00 O ATOM 432 CB CYS A 29 0.514 -0.246 -1.848 1.00 0.00 C ATOM 433 SG CYS A 29 -0.041 -1.928 -1.425 1.00 0.00 S ATOM 0 H CYS A 29 -1.463 0.204 -3.252 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.863 0.663 -0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.729 -0.199 -2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.447 -0.036 -1.325 1.00 0.00 H new ATOM 438 N GLY A 30 0.268 2.819 -0.373 1.00 0.00 N ATOM 439 CA GLY A 30 0.852 4.135 -0.292 1.00 0.00 C ATOM 440 C GLY A 30 1.402 4.425 1.083 1.00 0.00 C ATOM 441 O GLY A 30 1.595 3.469 1.855 1.00 0.00 O ATOM 442 OXT GLY A 30 1.656 5.611 1.381 1.00 0.00 O ATOM 0 H GLY A 30 -0.011 2.419 0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.651 4.223 -1.028 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.100 4.882 -0.547 1.00 0.00 H new TER 446 GLY A 30