USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=5 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 Set 1.1: A 10 LYS NZ :NH3+ -130:sc= 0.687 (180deg=-0.852!) USER MOD Set 1.2: A 28 TYR OH : rot 180:sc= 0.277 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -142:sc= -0.111 (180deg=-1.79!) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0436 USER MOD Single : A 24 LYS NZ :NH3+ -157:sc= -2.73! (180deg=-4.32!) USER MOD Single : A 26 ASN : amide:sc= -3.91! C(o=-3.9!,f=-2.5!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 4.081 9.343 7.649 1.00 0.00 N HETATM 2 CA PCA A 1 3.888 8.043 8.273 1.00 0.00 C HETATM 3 CB PCA A 1 2.521 7.587 7.731 1.00 0.00 C HETATM 4 CG PCA A 1 2.008 8.708 6.839 1.00 0.00 C HETATM 5 CD PCA A 1 3.079 9.768 6.906 1.00 0.00 C HETATM 6 OE PCA A 1 2.941 10.875 6.348 1.00 0.00 O HETATM 7 C PCA A 1 4.997 7.069 7.881 1.00 0.00 C HETATM 8 O PCA A 1 6.171 7.434 7.868 1.00 0.00 O HETATM 0 H2 PCA A 1 3.312 9.983 7.934 1.00 0.00 H new HETATM 0 HA PCA A 1 3.918 8.085 9.362 1.00 0.00 H new HETATM 0 HB2 PCA A 1 2.618 6.658 7.168 1.00 0.00 H new HETATM 0 HB3 PCA A 1 1.826 7.394 8.548 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.856 8.363 5.816 1.00 0.00 H new HETATM 0 HG3 PCA A 1 1.050 9.089 7.193 1.00 0.00 H new ATOM 15 N ARG A 2 4.616 5.841 7.551 1.00 0.00 N ATOM 16 CA ARG A 2 5.577 4.823 7.145 1.00 0.00 C ATOM 17 C ARG A 2 6.137 5.155 5.764 1.00 0.00 C ATOM 18 O ARG A 2 5.385 5.524 4.861 1.00 0.00 O ATOM 19 CB ARG A 2 4.911 3.450 7.117 1.00 0.00 C ATOM 20 CG ARG A 2 4.360 3.004 8.459 1.00 0.00 C ATOM 21 CD ARG A 2 3.548 1.728 8.320 1.00 0.00 C ATOM 22 NE ARG A 2 4.386 0.554 8.068 1.00 0.00 N ATOM 23 CZ ARG A 2 3.948 -0.588 7.528 1.00 0.00 C ATOM 24 NH1 ARG A 2 2.693 -0.693 7.103 1.00 0.00 N ATOM 25 NH2 ARG A 2 4.778 -1.619 7.394 1.00 0.00 N ATOM 0 H ARG A 2 3.646 5.526 7.557 1.00 0.00 H new ATOM 0 HA ARG A 2 6.394 4.805 7.867 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.099 3.466 6.390 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.635 2.713 6.770 1.00 0.00 H new ATOM 0 HG2 ARG A 2 5.181 2.842 9.157 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.735 3.792 8.879 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.969 1.569 9.230 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.834 1.843 7.504 1.00 0.00 H new ATOM 0 HE ARG A 2 5.372 0.611 8.322 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.058 0.101 7.188 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.365 -1.567 6.692 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.747 -1.537 7.703 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.446 -2.491 6.982 1.00 0.00 H new ATOM 39 N ALA A 3 7.448 5.028 5.601 1.00 0.00 N ATOM 40 CA ALA A 3 8.076 5.316 4.318 1.00 0.00 C ATOM 41 C ALA A 3 7.685 4.266 3.291 1.00 0.00 C ATOM 42 O ALA A 3 7.714 3.072 3.572 1.00 0.00 O ATOM 43 CB ALA A 3 9.586 5.386 4.453 1.00 0.00 C ATOM 0 H ALA A 3 8.092 4.730 6.334 1.00 0.00 H new ATOM 0 HA ALA A 3 7.722 6.289 3.979 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.029 5.602 3.481 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.852 6.175 5.156 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.963 4.431 4.819 1.00 0.00 H new ATOM 49 N CYS A 4 7.306 4.710 2.109 1.00 0.00 N ATOM 50 CA CYS A 4 6.888 3.792 1.062 1.00 0.00 C ATOM 51 C CYS A 4 6.973 4.426 -0.317 1.00 0.00 C ATOM 52 O CYS A 4 6.563 5.574 -0.514 1.00 0.00 O ATOM 53 CB CYS A 4 5.452 3.324 1.327 1.00 0.00 C ATOM 54 SG CYS A 4 4.582 2.688 -0.144 1.00 0.00 S ATOM 0 H CYS A 4 7.278 5.696 1.848 1.00 0.00 H new ATOM 0 HA CYS A 4 7.568 2.940 1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.472 2.544 2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.882 4.157 1.739 1.00 0.00 H new ATOM 59 N PRO A 5 7.482 3.667 -1.300 1.00 0.00 N ATOM 60 CA PRO A 5 7.593 4.123 -2.680 1.00 0.00 C ATOM 61 C PRO A 5 6.217 4.178 -3.333 1.00 0.00 C ATOM 62 O PRO A 5 5.396 3.282 -3.141 1.00 0.00 O ATOM 63 CB PRO A 5 8.466 3.060 -3.365 1.00 0.00 C ATOM 64 CG PRO A 5 8.920 2.130 -2.286 1.00 0.00 C ATOM 65 CD PRO A 5 7.958 2.289 -1.143 1.00 0.00 C ATOM 0 HA PRO A 5 8.018 5.124 -2.755 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.900 2.524 -4.127 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.318 3.520 -3.865 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.930 1.100 -2.642 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.936 2.369 -1.972 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.140 1.571 -1.201 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.447 2.138 -0.180 1.00 0.00 H new ATOM 73 N ARG A 6 5.956 5.227 -4.089 1.00 0.00 N ATOM 74 CA ARG A 6 4.668 5.374 -4.746 1.00 0.00 C ATOM 75 C ARG A 6 4.501 4.347 -5.856 1.00 0.00 C ATOM 76 O ARG A 6 5.269 4.317 -6.817 1.00 0.00 O ATOM 77 CB ARG A 6 4.507 6.796 -5.280 1.00 0.00 C ATOM 78 CG ARG A 6 4.312 7.816 -4.173 1.00 0.00 C ATOM 79 CD ARG A 6 2.956 7.646 -3.502 1.00 0.00 C ATOM 80 NE ARG A 6 2.960 8.093 -2.107 1.00 0.00 N ATOM 81 CZ ARG A 6 3.351 7.334 -1.076 1.00 0.00 C ATOM 82 NH1 ARG A 6 3.730 6.075 -1.275 1.00 0.00 N ATOM 83 NH2 ARG A 6 3.350 7.832 0.156 1.00 0.00 N ATOM 0 H ARG A 6 6.613 5.987 -4.264 1.00 0.00 H new ATOM 0 HA ARG A 6 3.883 5.193 -4.012 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.388 7.063 -5.864 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.653 6.832 -5.957 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.104 7.708 -3.432 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.394 8.822 -4.583 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.206 8.208 -4.058 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.663 6.597 -3.543 1.00 0.00 H new ATOM 0 HE ARG A 6 2.645 9.043 -1.909 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.724 5.683 -2.217 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.027 5.501 -0.486 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.051 8.794 0.317 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.648 7.252 0.941 1.00 0.00 H new ATOM 97 N ILE A 7 3.490 3.508 -5.702 1.00 0.00 N ATOM 98 CA ILE A 7 3.193 2.462 -6.663 1.00 0.00 C ATOM 99 C ILE A 7 1.685 2.232 -6.713 1.00 0.00 C ATOM 100 O ILE A 7 0.972 2.511 -5.747 1.00 0.00 O ATOM 101 CB ILE A 7 3.919 1.140 -6.308 1.00 0.00 C ATOM 102 CG1 ILE A 7 3.838 0.146 -7.475 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.324 0.529 -5.047 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.583 -1.149 -7.226 1.00 0.00 C ATOM 0 H ILE A 7 2.852 3.534 -4.906 1.00 0.00 H new ATOM 0 HA ILE A 7 3.551 2.784 -7.641 1.00 0.00 H new ATOM 0 HB ILE A 7 4.969 1.365 -6.123 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.791 -0.081 -7.675 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.239 0.619 -8.372 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.845 -0.399 -4.811 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.434 1.228 -4.217 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.266 0.320 -5.208 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.480 -1.800 -8.094 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.638 -0.935 -7.056 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.167 -1.645 -6.349 1.00 0.00 H new ATOM 116 N LEU A 8 1.199 1.747 -7.837 1.00 0.00 N ATOM 117 CA LEU A 8 -0.223 1.501 -8.006 1.00 0.00 C ATOM 118 C LEU A 8 -0.575 0.043 -7.752 1.00 0.00 C ATOM 119 O LEU A 8 -0.987 -0.676 -8.661 1.00 0.00 O ATOM 120 CB LEU A 8 -0.676 1.932 -9.400 1.00 0.00 C ATOM 121 CG LEU A 8 -0.770 3.441 -9.593 1.00 0.00 C ATOM 122 CD1 LEU A 8 -0.535 3.812 -11.049 1.00 0.00 C ATOM 123 CD2 LEU A 8 -2.123 3.956 -9.131 1.00 0.00 C ATOM 0 H LEU A 8 1.768 1.514 -8.651 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.754 2.098 -7.265 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.018 1.526 -10.136 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.651 1.490 -9.605 1.00 0.00 H new ATOM 0 HG LEU A 8 0.006 3.909 -8.987 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.606 4.893 -11.165 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.457 3.479 -11.354 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.287 3.330 -11.673 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.171 5.035 -9.277 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.912 3.476 -9.710 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.258 3.726 -8.074 1.00 0.00 H new ATOM 135 N LYS A 9 -0.429 -0.388 -6.511 1.00 0.00 N ATOM 136 CA LYS A 9 -0.750 -1.754 -6.144 1.00 0.00 C ATOM 137 C LYS A 9 -2.038 -1.798 -5.336 1.00 0.00 C ATOM 138 O LYS A 9 -2.120 -1.183 -4.277 1.00 0.00 O ATOM 139 CB LYS A 9 0.395 -2.370 -5.322 1.00 0.00 C ATOM 140 CG LYS A 9 -0.068 -3.446 -4.346 1.00 0.00 C ATOM 141 CD LYS A 9 0.407 -4.832 -4.736 1.00 0.00 C ATOM 142 CE LYS A 9 -0.521 -5.905 -4.176 1.00 0.00 C ATOM 143 NZ LYS A 9 -0.584 -5.877 -2.695 1.00 0.00 N ATOM 0 H LYS A 9 -0.090 0.189 -5.741 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.884 -2.331 -7.059 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.130 -2.800 -6.003 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.899 -1.579 -4.766 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.299 -3.208 -3.348 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.157 -3.440 -4.295 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.450 -4.914 -5.822 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.419 -4.991 -4.364 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.522 -5.765 -4.583 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.178 -6.886 -4.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.630 -6.850 -2.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.265 -5.407 -2.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.431 -5.354 -2.393 1.00 0.00 H new ATOM 157 N LYS A 10 -3.022 -2.555 -5.809 1.00 0.00 N ATOM 158 CA LYS A 10 -4.265 -2.700 -5.069 1.00 0.00 C ATOM 159 C LYS A 10 -3.967 -3.467 -3.791 1.00 0.00 C ATOM 160 O LYS A 10 -3.213 -4.438 -3.819 1.00 0.00 O ATOM 161 CB LYS A 10 -5.322 -3.422 -5.893 1.00 0.00 C ATOM 162 CG LYS A 10 -6.126 -2.471 -6.746 1.00 0.00 C ATOM 163 CD LYS A 10 -7.027 -3.199 -7.715 1.00 0.00 C ATOM 164 CE LYS A 10 -7.381 -2.292 -8.873 1.00 0.00 C ATOM 165 NZ LYS A 10 -8.191 -1.117 -8.446 1.00 0.00 N ATOM 0 H LYS A 10 -2.983 -3.070 -6.689 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.665 -1.714 -4.834 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.840 -4.162 -6.532 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.992 -3.965 -5.226 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.729 -1.830 -6.103 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.449 -1.821 -7.300 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.529 -4.096 -8.084 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.935 -3.524 -7.206 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.466 -1.944 -9.352 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.935 -2.860 -9.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.028 -1.032 -9.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.494 -1.244 -7.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.617 -0.253 -8.523 1.00 0.00 H new ATOM 179 N CYS A 11 -4.495 -3.020 -2.672 1.00 0.00 N ATOM 180 CA CYS A 11 -4.197 -3.680 -1.415 1.00 0.00 C ATOM 181 C CYS A 11 -5.428 -4.251 -0.732 1.00 0.00 C ATOM 182 O CYS A 11 -6.501 -3.649 -0.724 1.00 0.00 O ATOM 183 CB CYS A 11 -3.498 -2.709 -0.467 1.00 0.00 C ATOM 184 SG CYS A 11 -4.389 -1.140 -0.212 1.00 0.00 S ATOM 0 H CYS A 11 -5.121 -2.218 -2.604 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.543 -4.519 -1.654 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.361 -3.197 0.498 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.504 -2.490 -0.857 1.00 0.00 H new ATOM 189 N ARG A 12 -5.246 -5.421 -0.141 1.00 0.00 N ATOM 190 CA ARG A 12 -6.303 -6.096 0.588 1.00 0.00 C ATOM 191 C ARG A 12 -6.100 -5.862 2.084 1.00 0.00 C ATOM 192 O ARG A 12 -6.971 -6.160 2.901 1.00 0.00 O ATOM 193 CB ARG A 12 -6.298 -7.593 0.276 1.00 0.00 C ATOM 194 CG ARG A 12 -6.427 -7.902 -1.209 1.00 0.00 C ATOM 195 CD ARG A 12 -7.690 -7.292 -1.798 1.00 0.00 C ATOM 196 NE ARG A 12 -8.904 -7.844 -1.193 1.00 0.00 N ATOM 197 CZ ARG A 12 -10.134 -7.392 -1.443 1.00 0.00 C ATOM 198 NH1 ARG A 12 -10.312 -6.361 -2.261 1.00 0.00 N ATOM 199 NH2 ARG A 12 -11.185 -7.970 -0.866 1.00 0.00 N ATOM 0 H ARG A 12 -4.361 -5.928 -0.154 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.269 -5.693 0.283 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.374 -8.032 0.652 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.118 -8.071 0.811 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.555 -7.518 -1.739 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.440 -8.982 -1.357 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.672 -6.212 -1.652 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.709 -7.468 -2.873 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.803 -8.622 -0.541 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.507 -5.913 -2.700 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.253 -6.017 -2.451 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.050 -8.758 -0.233 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -12.126 -7.625 -1.057 1.00 0.00 H new ATOM 213 N ARG A 13 -4.922 -5.324 2.412 1.00 0.00 N ATOM 214 CA ARG A 13 -4.519 -5.014 3.783 1.00 0.00 C ATOM 215 C ARG A 13 -3.090 -4.490 3.779 1.00 0.00 C ATOM 216 O ARG A 13 -2.386 -4.633 2.784 1.00 0.00 O ATOM 217 CB ARG A 13 -4.616 -6.239 4.700 1.00 0.00 C ATOM 218 CG ARG A 13 -3.931 -7.485 4.156 1.00 0.00 C ATOM 219 CD ARG A 13 -4.149 -8.679 5.070 1.00 0.00 C ATOM 220 NE ARG A 13 -5.573 -8.942 5.296 1.00 0.00 N ATOM 221 CZ ARG A 13 -6.038 -9.927 6.069 1.00 0.00 C ATOM 222 NH1 ARG A 13 -5.195 -10.752 6.683 1.00 0.00 N ATOM 223 NH2 ARG A 13 -7.349 -10.084 6.228 1.00 0.00 N ATOM 0 H ARG A 13 -4.211 -5.088 1.720 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.200 -4.257 4.172 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.178 -5.990 5.666 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.668 -6.464 4.876 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.317 -7.710 3.162 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.863 -7.297 4.048 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.682 -9.561 4.632 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.657 -8.499 6.026 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.251 -8.335 4.834 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.189 -10.634 6.565 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.555 -11.503 7.272 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.999 -9.452 5.760 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.705 -10.836 6.818 1.00 0.00 H new ATOM 237 N ASP A 14 -2.669 -3.882 4.880 1.00 0.00 N ATOM 238 CA ASP A 14 -1.313 -3.335 4.984 1.00 0.00 C ATOM 239 C ASP A 14 -0.272 -4.425 4.781 1.00 0.00 C ATOM 240 O ASP A 14 0.767 -4.193 4.174 1.00 0.00 O ATOM 241 CB ASP A 14 -1.097 -2.654 6.334 1.00 0.00 C ATOM 242 CG ASP A 14 -2.061 -1.515 6.557 1.00 0.00 C ATOM 243 OD1 ASP A 14 -2.007 -0.535 5.786 1.00 0.00 O ATOM 244 OD2 ASP A 14 -2.885 -1.612 7.485 1.00 0.00 O ATOM 0 H ASP A 14 -3.241 -3.753 5.714 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.198 -2.589 4.197 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.213 -3.387 7.132 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.075 -2.280 6.391 1.00 0.00 H new ATOM 249 N SER A 15 -0.568 -5.620 5.282 1.00 0.00 N ATOM 250 CA SER A 15 0.330 -6.765 5.148 1.00 0.00 C ATOM 251 C SER A 15 0.506 -7.140 3.675 1.00 0.00 C ATOM 252 O SER A 15 1.504 -7.740 3.285 1.00 0.00 O ATOM 253 CB SER A 15 -0.242 -7.952 5.919 1.00 0.00 C ATOM 254 OG SER A 15 -0.875 -7.519 7.113 1.00 0.00 O ATOM 0 H SER A 15 -1.430 -5.823 5.789 1.00 0.00 H new ATOM 0 HA SER A 15 1.305 -6.498 5.556 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.959 -8.486 5.295 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.556 -8.654 6.159 1.00 0.00 H new ATOM 0 HG SER A 15 -1.236 -8.294 7.591 1.00 0.00 H new ATOM 260 N ASP A 16 -0.488 -6.773 2.874 1.00 0.00 N ATOM 261 CA ASP A 16 -0.492 -7.039 1.439 1.00 0.00 C ATOM 262 C ASP A 16 0.402 -6.027 0.717 1.00 0.00 C ATOM 263 O ASP A 16 0.826 -6.226 -0.423 1.00 0.00 O ATOM 264 CB ASP A 16 -1.938 -6.951 0.932 1.00 0.00 C ATOM 265 CG ASP A 16 -2.097 -7.201 -0.553 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.249 -7.883 -1.154 1.00 0.00 O ATOM 267 OD2 ASP A 16 -3.090 -6.708 -1.120 1.00 0.00 O ATOM 0 H ASP A 16 -1.318 -6.280 3.203 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.099 -8.035 1.238 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.546 -7.674 1.477 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.332 -5.962 1.166 1.00 0.00 H new ATOM 272 N CYS A 17 0.691 -4.933 1.399 1.00 0.00 N ATOM 273 CA CYS A 17 1.529 -3.886 0.845 1.00 0.00 C ATOM 274 C CYS A 17 2.999 -4.150 1.138 1.00 0.00 C ATOM 275 O CYS A 17 3.363 -4.538 2.246 1.00 0.00 O ATOM 276 CB CYS A 17 1.103 -2.531 1.400 1.00 0.00 C ATOM 277 SG CYS A 17 -0.495 -1.959 0.748 1.00 0.00 S ATOM 0 H CYS A 17 0.355 -4.747 2.344 1.00 0.00 H new ATOM 0 HA CYS A 17 1.403 -3.879 -0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.043 -2.593 2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.869 -1.792 1.165 1.00 0.00 H new ATOM 282 N PRO A 18 3.862 -3.961 0.129 1.00 0.00 N ATOM 283 CA PRO A 18 5.301 -4.198 0.265 1.00 0.00 C ATOM 284 C PRO A 18 5.990 -3.211 1.203 1.00 0.00 C ATOM 285 O PRO A 18 5.651 -2.027 1.245 1.00 0.00 O ATOM 286 CB PRO A 18 5.832 -4.029 -1.161 1.00 0.00 C ATOM 287 CG PRO A 18 4.825 -3.172 -1.848 1.00 0.00 C ATOM 288 CD PRO A 18 3.498 -3.520 -1.232 1.00 0.00 C ATOM 0 HA PRO A 18 5.497 -5.177 0.701 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.816 -3.560 -1.163 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.937 -4.992 -1.660 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.054 -2.115 -1.712 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.819 -3.361 -2.921 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.827 -2.662 -1.211 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.990 -4.308 -1.788 1.00 0.00 H new ATOM 296 N GLY A 19 6.969 -3.714 1.943 1.00 0.00 N ATOM 297 CA GLY A 19 7.719 -2.886 2.868 1.00 0.00 C ATOM 298 C GLY A 19 6.841 -2.177 3.877 1.00 0.00 C ATOM 299 O GLY A 19 5.974 -2.789 4.501 1.00 0.00 O ATOM 0 H GLY A 19 7.260 -4.691 1.918 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.442 -3.506 3.397 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.286 -2.145 2.305 1.00 0.00 H new ATOM 303 N GLU A 20 7.069 -0.881 4.033 1.00 0.00 N ATOM 304 CA GLU A 20 6.304 -0.077 4.970 1.00 0.00 C ATOM 305 C GLU A 20 5.116 0.603 4.292 1.00 0.00 C ATOM 306 O GLU A 20 4.585 1.587 4.802 1.00 0.00 O ATOM 307 CB GLU A 20 7.211 0.967 5.623 1.00 0.00 C ATOM 308 CG GLU A 20 8.181 0.383 6.634 1.00 0.00 C ATOM 309 CD GLU A 20 7.469 -0.119 7.872 1.00 0.00 C ATOM 310 OE1 GLU A 20 6.947 0.718 8.637 1.00 0.00 O ATOM 311 OE2 GLU A 20 7.380 -1.348 8.055 1.00 0.00 O ATOM 0 H GLU A 20 7.782 -0.363 3.519 1.00 0.00 H new ATOM 0 HA GLU A 20 5.908 -0.742 5.737 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.776 1.482 4.846 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.592 1.716 6.117 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.734 -0.437 6.175 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.911 1.141 6.917 1.00 0.00 H new ATOM 318 N CYS A 21 4.685 0.075 3.155 1.00 0.00 N ATOM 319 CA CYS A 21 3.544 0.648 2.454 1.00 0.00 C ATOM 320 C CYS A 21 2.253 0.333 3.198 1.00 0.00 C ATOM 321 O CYS A 21 2.086 -0.766 3.728 1.00 0.00 O ATOM 322 CB CYS A 21 3.471 0.129 1.019 1.00 0.00 C ATOM 323 SG CYS A 21 4.847 0.679 -0.040 1.00 0.00 S ATOM 0 H CYS A 21 5.102 -0.739 2.703 1.00 0.00 H new ATOM 0 HA CYS A 21 3.673 1.730 2.419 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.454 -0.961 1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.531 0.454 0.573 1.00 0.00 H new ATOM 328 N ILE A 22 1.347 1.295 3.241 1.00 0.00 N ATOM 329 CA ILE A 22 0.075 1.105 3.920 1.00 0.00 C ATOM 330 C ILE A 22 -1.069 1.082 2.922 1.00 0.00 C ATOM 331 O ILE A 22 -0.989 1.689 1.847 1.00 0.00 O ATOM 332 CB ILE A 22 -0.200 2.193 4.982 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.122 3.594 4.367 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.774 2.056 6.142 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.473 4.708 5.331 1.00 0.00 C ATOM 0 H ILE A 22 1.467 2.214 2.815 1.00 0.00 H new ATOM 0 HA ILE A 22 0.142 0.145 4.432 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.212 2.053 5.362 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.887 3.758 3.989 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.795 3.642 3.511 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.569 2.829 6.883 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.658 1.074 6.601 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.794 2.167 5.775 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.394 5.668 4.821 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.493 4.570 5.690 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.215 4.688 6.176 1.00 0.00 H new ATOM 347 N CYS A 23 -2.134 0.394 3.286 1.00 0.00 N ATOM 348 CA CYS A 23 -3.307 0.302 2.440 1.00 0.00 C ATOM 349 C CYS A 23 -4.137 1.567 2.609 1.00 0.00 C ATOM 350 O CYS A 23 -4.925 1.687 3.546 1.00 0.00 O ATOM 351 CB CYS A 23 -4.127 -0.938 2.802 1.00 0.00 C ATOM 352 SG CYS A 23 -5.365 -1.406 1.550 1.00 0.00 S ATOM 0 H CYS A 23 -2.210 -0.112 4.168 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.003 0.208 1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.448 -1.777 2.956 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.635 -0.760 3.750 1.00 0.00 H new ATOM 357 N LYS A 24 -3.937 2.530 1.721 1.00 0.00 N ATOM 358 CA LYS A 24 -4.662 3.788 1.814 1.00 0.00 C ATOM 359 C LYS A 24 -6.111 3.617 1.357 1.00 0.00 C ATOM 360 O LYS A 24 -6.419 2.690 0.615 1.00 0.00 O ATOM 361 CB LYS A 24 -3.944 4.886 1.020 1.00 0.00 C ATOM 362 CG LYS A 24 -3.954 4.697 -0.487 1.00 0.00 C ATOM 363 CD LYS A 24 -3.226 5.830 -1.205 1.00 0.00 C ATOM 364 CE LYS A 24 -1.721 5.821 -0.943 1.00 0.00 C ATOM 365 NZ LYS A 24 -1.369 6.259 0.440 1.00 0.00 N ATOM 0 H LYS A 24 -3.287 2.466 0.937 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.684 4.097 2.859 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.407 5.845 1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.909 4.940 1.358 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.483 3.746 -0.737 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.984 4.645 -0.840 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.405 5.750 -2.277 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.641 6.785 -0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.334 4.816 -1.110 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.228 6.475 -1.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.389 6.606 0.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.011 7.022 0.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.462 5.455 1.093 1.00 0.00 H new ATOM 379 N GLY A 25 -6.990 4.512 1.827 1.00 0.00 N ATOM 380 CA GLY A 25 -8.418 4.462 1.498 1.00 0.00 C ATOM 381 C GLY A 25 -8.711 4.272 0.017 1.00 0.00 C ATOM 382 O GLY A 25 -9.733 3.699 -0.348 1.00 0.00 O ATOM 0 H GLY A 25 -6.733 5.285 2.441 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.879 3.647 2.056 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.889 5.385 1.835 1.00 0.00 H new ATOM 386 N ASN A 26 -7.801 4.744 -0.824 1.00 0.00 N ATOM 387 CA ASN A 26 -7.926 4.622 -2.278 1.00 0.00 C ATOM 388 C ASN A 26 -7.921 3.144 -2.709 1.00 0.00 C ATOM 389 O ASN A 26 -8.321 2.798 -3.819 1.00 0.00 O ATOM 390 CB ASN A 26 -6.779 5.412 -2.935 1.00 0.00 C ATOM 391 CG ASN A 26 -6.396 4.932 -4.324 1.00 0.00 C ATOM 392 OD1 ASN A 26 -7.192 4.958 -5.256 1.00 0.00 O ATOM 393 ND2 ASN A 26 -5.148 4.513 -4.461 1.00 0.00 N ATOM 0 H ASN A 26 -6.953 5.223 -0.522 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.879 5.038 -2.605 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.066 6.462 -2.994 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.901 5.357 -2.291 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.814 4.194 -5.371 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.520 4.509 -3.657 1.00 0.00 H new ATOM 400 N GLY A 27 -7.478 2.277 -1.805 1.00 0.00 N ATOM 401 CA GLY A 27 -7.435 0.855 -2.084 1.00 0.00 C ATOM 402 C GLY A 27 -6.130 0.453 -2.722 1.00 0.00 C ATOM 403 O GLY A 27 -6.015 -0.623 -3.315 1.00 0.00 O ATOM 0 H GLY A 27 -7.145 2.538 -0.877 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.574 0.298 -1.158 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.260 0.588 -2.744 1.00 0.00 H new ATOM 407 N TYR A 28 -5.136 1.323 -2.589 1.00 0.00 N ATOM 408 CA TYR A 28 -3.814 1.074 -3.138 1.00 0.00 C ATOM 409 C TYR A 28 -2.753 1.240 -2.072 1.00 0.00 C ATOM 410 O TYR A 28 -2.957 1.901 -1.045 1.00 0.00 O ATOM 411 CB TYR A 28 -3.494 1.995 -4.325 1.00 0.00 C ATOM 412 CG TYR A 28 -4.131 1.574 -5.633 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.456 1.174 -5.693 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.396 1.569 -6.811 1.00 0.00 C ATOM 415 CE1 TYR A 28 -6.031 0.782 -6.878 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.969 1.176 -8.003 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.287 0.783 -8.031 1.00 0.00 C ATOM 418 OH TYR A 28 -5.866 0.394 -9.218 1.00 0.00 O ATOM 0 H TYR A 28 -5.225 2.214 -2.101 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.814 0.046 -3.500 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.823 3.006 -4.084 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.413 2.034 -4.458 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.049 1.170 -4.790 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.361 1.877 -6.794 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.066 0.474 -6.902 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.385 1.177 -8.911 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.205 0.453 -9.939 1.00 0.00 H new ATOM 428 N CYS A 29 -1.626 0.628 -2.335 1.00 0.00 N ATOM 429 CA CYS A 29 -0.487 0.664 -1.436 1.00 0.00 C ATOM 430 C CYS A 29 0.268 1.977 -1.565 1.00 0.00 C ATOM 431 O CYS A 29 0.755 2.318 -2.643 1.00 0.00 O ATOM 432 CB CYS A 29 0.438 -0.514 -1.739 1.00 0.00 C ATOM 433 SG CYS A 29 -0.261 -2.127 -1.263 1.00 0.00 S ATOM 0 H CYS A 29 -1.466 0.085 -3.184 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.848 0.587 -0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.662 -0.525 -2.806 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.383 -0.368 -1.216 1.00 0.00 H new ATOM 438 N GLY A 30 0.362 2.713 -0.468 1.00 0.00 N ATOM 439 CA GLY A 30 1.063 3.973 -0.494 1.00 0.00 C ATOM 440 C GLY A 30 1.281 4.525 0.891 1.00 0.00 C ATOM 441 O GLY A 30 1.625 3.743 1.794 1.00 0.00 O ATOM 442 OXT GLY A 30 1.078 5.745 1.075 1.00 0.00 O ATOM 0 H GLY A 30 -0.035 2.458 0.437 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.026 3.842 -0.988 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.496 4.692 -1.086 1.00 0.00 H new TER 446 GLY A 30