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 Single : A 1 PCA N :NH3+ 180:sc= -0.0182 (180deg=-0.0182) USER MOD Single : A 9 LYS NZ :NH3+ 164:sc= 2.1 (180deg=0.721) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0444 USER MOD Single : A 24 LYS NZ :NH3+ -121:sc= 0.247 (180deg=-3.39!) USER MOD Single : A 26 ASN :FLIP amide:sc= -2.38! C(o=-3.9!,f=-2.4!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 6.435 4.456 11.691 1.00 0.00 N HETATM 2 CA PCA A 1 7.477 4.873 10.763 1.00 0.00 C HETATM 3 CB PCA A 1 8.748 4.246 11.363 1.00 0.00 C HETATM 4 CG PCA A 1 8.298 3.400 12.547 1.00 0.00 C HETATM 5 CD PCA A 1 6.796 3.529 12.552 1.00 0.00 C HETATM 6 OE PCA A 1 6.066 2.743 13.196 1.00 0.00 O HETATM 7 C PCA A 1 7.211 4.340 9.359 1.00 0.00 C HETATM 8 O PCA A 1 8.138 4.017 8.621 1.00 0.00 O HETATM 0 H2 PCA A 1 6.642 4.833 12.638 1.00 0.00 H new HETATM 0 HA PCA A 1 7.543 5.955 10.652 1.00 0.00 H new HETATM 0 HB2 PCA A 1 9.264 3.634 10.623 1.00 0.00 H new HETATM 0 HB3 PCA A 1 9.448 5.018 11.682 1.00 0.00 H new HETATM 0 HG2 PCA A 1 8.607 2.361 12.433 1.00 0.00 H new HETATM 0 HG3 PCA A 1 8.731 3.761 13.480 1.00 0.00 H new ATOM 15 N ARG A 2 5.934 4.253 9.001 1.00 0.00 N ATOM 16 CA ARG A 2 5.538 3.761 7.688 1.00 0.00 C ATOM 17 C ARG A 2 5.959 4.746 6.604 1.00 0.00 C ATOM 18 O ARG A 2 5.969 5.959 6.824 1.00 0.00 O ATOM 19 CB ARG A 2 4.024 3.546 7.618 1.00 0.00 C ATOM 20 CG ARG A 2 3.457 2.641 8.705 1.00 0.00 C ATOM 21 CD ARG A 2 3.853 1.176 8.530 1.00 0.00 C ATOM 22 NE ARG A 2 5.200 0.880 9.026 1.00 0.00 N ATOM 23 CZ ARG A 2 5.604 1.050 10.289 1.00 0.00 C ATOM 24 NH1 ARG A 2 4.748 1.442 11.230 1.00 0.00 N ATOM 25 NH2 ARG A 2 6.863 0.799 10.616 1.00 0.00 N ATOM 0 H ARG A 2 5.155 4.518 9.604 1.00 0.00 H new ATOM 0 HA ARG A 2 6.037 2.806 7.525 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.530 4.516 7.678 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.776 3.122 6.645 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.802 2.991 9.678 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.370 2.720 8.705 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.133 0.547 9.053 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.796 0.914 7.473 1.00 0.00 H new ATOM 0 HE ARG A 2 5.880 0.517 8.358 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.772 1.616 10.991 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.068 1.568 12.190 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.520 0.477 9.905 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.175 0.927 11.578 1.00 0.00 H new ATOM 39 N ALA A 3 6.296 4.216 5.440 1.00 0.00 N ATOM 40 CA ALA A 3 6.716 5.029 4.309 1.00 0.00 C ATOM 41 C ALA A 3 6.615 4.223 3.026 1.00 0.00 C ATOM 42 O ALA A 3 6.948 3.039 3.000 1.00 0.00 O ATOM 43 CB ALA A 3 8.140 5.532 4.504 1.00 0.00 C ATOM 0 H ALA A 3 6.287 3.214 5.252 1.00 0.00 H new ATOM 0 HA ALA A 3 6.056 5.893 4.240 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.433 6.137 3.646 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.192 6.137 5.409 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.817 4.682 4.596 1.00 0.00 H new ATOM 49 N CYS A 4 6.145 4.857 1.967 1.00 0.00 N ATOM 50 CA CYS A 4 5.989 4.176 0.694 1.00 0.00 C ATOM 51 C CYS A 4 6.283 5.119 -0.465 1.00 0.00 C ATOM 52 O CYS A 4 5.847 6.271 -0.465 1.00 0.00 O ATOM 53 CB CYS A 4 4.567 3.626 0.572 1.00 0.00 C ATOM 54 SG CYS A 4 4.329 2.450 -0.799 1.00 0.00 S ATOM 0 H CYS A 4 5.866 5.838 1.962 1.00 0.00 H new ATOM 0 HA CYS A 4 6.701 3.352 0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.300 3.134 1.507 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.878 4.460 0.442 1.00 0.00 H new ATOM 59 N PRO A 5 7.035 4.640 -1.467 1.00 0.00 N ATOM 60 CA PRO A 5 7.387 5.434 -2.641 1.00 0.00 C ATOM 61 C PRO A 5 6.249 5.485 -3.658 1.00 0.00 C ATOM 62 O PRO A 5 5.071 5.423 -3.306 1.00 0.00 O ATOM 63 CB PRO A 5 8.587 4.680 -3.209 1.00 0.00 C ATOM 64 CG PRO A 5 8.342 3.256 -2.846 1.00 0.00 C ATOM 65 CD PRO A 5 7.599 3.277 -1.535 1.00 0.00 C ATOM 0 HA PRO A 5 7.595 6.476 -2.398 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.660 4.807 -4.289 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.522 5.043 -2.782 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.758 2.753 -3.616 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.281 2.711 -2.752 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.816 2.519 -1.508 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.265 3.078 -0.695 1.00 0.00 H new ATOM 73 N ARG A 6 6.607 5.587 -4.925 1.00 0.00 N ATOM 74 CA ARG A 6 5.618 5.631 -5.987 1.00 0.00 C ATOM 75 C ARG A 6 5.312 4.222 -6.483 1.00 0.00 C ATOM 76 O ARG A 6 6.090 3.639 -7.238 1.00 0.00 O ATOM 77 CB ARG A 6 6.111 6.508 -7.141 1.00 0.00 C ATOM 78 CG ARG A 6 5.076 6.724 -8.236 1.00 0.00 C ATOM 79 CD ARG A 6 3.827 7.415 -7.701 1.00 0.00 C ATOM 80 NE ARG A 6 4.117 8.737 -7.131 1.00 0.00 N ATOM 81 CZ ARG A 6 4.469 9.811 -7.848 1.00 0.00 C ATOM 82 NH1 ARG A 6 4.533 9.742 -9.177 1.00 0.00 N ATOM 83 NH2 ARG A 6 4.743 10.959 -7.234 1.00 0.00 N ATOM 0 H ARG A 6 7.574 5.641 -5.244 1.00 0.00 H new ATOM 0 HA ARG A 6 4.701 6.067 -5.590 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.414 7.477 -6.744 1.00 0.00 H new ATOM 0 HB3 ARG A 6 6.999 6.051 -7.578 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.511 7.325 -9.035 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.802 5.764 -8.673 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.101 7.522 -8.507 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.367 6.787 -6.938 1.00 0.00 H new ATOM 0 HE ARG A 6 4.045 8.844 -6.119 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.313 8.867 -9.653 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.802 10.564 -9.718 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.685 11.020 -6.218 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.011 11.778 -7.780 1.00 0.00 H new ATOM 97 N ILE A 7 4.180 3.685 -6.061 1.00 0.00 N ATOM 98 CA ILE A 7 3.765 2.351 -6.461 1.00 0.00 C ATOM 99 C ILE A 7 2.243 2.274 -6.481 1.00 0.00 C ATOM 100 O ILE A 7 1.568 3.042 -5.792 1.00 0.00 O ATOM 101 CB ILE A 7 4.340 1.259 -5.522 1.00 0.00 C ATOM 102 CG1 ILE A 7 4.219 -0.126 -6.171 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.634 1.275 -4.171 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.837 -1.240 -5.353 1.00 0.00 C ATOM 0 H ILE A 7 3.527 4.157 -5.436 1.00 0.00 H new ATOM 0 HA ILE A 7 4.159 2.163 -7.460 1.00 0.00 H new ATOM 0 HB ILE A 7 5.395 1.476 -5.357 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.165 -0.350 -6.334 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.695 -0.101 -7.151 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.056 0.500 -3.531 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.771 2.249 -3.700 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.570 1.088 -4.314 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.712 -2.188 -5.876 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.899 -1.041 -5.211 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.345 -1.294 -4.382 1.00 0.00 H new ATOM 116 N LEU A 8 1.706 1.366 -7.277 1.00 0.00 N ATOM 117 CA LEU A 8 0.268 1.205 -7.384 1.00 0.00 C ATOM 118 C LEU A 8 -0.110 -0.265 -7.355 1.00 0.00 C ATOM 119 O LEU A 8 0.068 -0.988 -8.332 1.00 0.00 O ATOM 120 CB LEU A 8 -0.251 1.861 -8.667 1.00 0.00 C ATOM 121 CG LEU A 8 -0.198 3.388 -8.676 1.00 0.00 C ATOM 122 CD1 LEU A 8 -0.260 3.919 -10.098 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.328 3.974 -7.845 1.00 0.00 C ATOM 0 H LEU A 8 2.247 0.727 -7.860 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.195 1.698 -6.529 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.330 1.487 -9.510 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.282 1.547 -8.827 1.00 0.00 H new ATOM 0 HG LEU A 8 0.749 3.694 -8.232 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.221 5.008 -10.082 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.586 3.534 -10.667 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.190 3.596 -10.567 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.269 5.062 -7.867 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.286 3.654 -8.256 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.241 3.626 -6.816 1.00 0.00 H new ATOM 135 N LYS A 9 -0.631 -0.697 -6.219 1.00 0.00 N ATOM 136 CA LYS A 9 -1.048 -2.074 -6.035 1.00 0.00 C ATOM 137 C LYS A 9 -2.290 -2.096 -5.156 1.00 0.00 C ATOM 138 O LYS A 9 -2.275 -1.540 -4.058 1.00 0.00 O ATOM 139 CB LYS A 9 0.103 -2.881 -5.396 1.00 0.00 C ATOM 140 CG LYS A 9 -0.189 -4.364 -5.160 1.00 0.00 C ATOM 141 CD LYS A 9 -0.876 -4.602 -3.820 1.00 0.00 C ATOM 142 CE LYS A 9 -1.219 -6.069 -3.605 1.00 0.00 C ATOM 143 NZ LYS A 9 -0.078 -6.846 -3.049 1.00 0.00 N ATOM 0 H LYS A 9 -0.776 -0.104 -5.402 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.289 -2.532 -6.995 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.981 -2.798 -6.036 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.360 -2.422 -4.441 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.821 -4.742 -5.964 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.743 -4.928 -5.195 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.226 -4.260 -3.014 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.787 -4.006 -3.769 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.070 -6.144 -2.928 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.526 -6.510 -4.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.425 -7.750 -2.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.616 -7.029 -3.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.373 -6.302 -2.286 1.00 0.00 H new ATOM 157 N LYS A 10 -3.361 -2.725 -5.640 1.00 0.00 N ATOM 158 CA LYS A 10 -4.599 -2.809 -4.870 1.00 0.00 C ATOM 159 C LYS A 10 -4.372 -3.661 -3.639 1.00 0.00 C ATOM 160 O LYS A 10 -4.002 -4.827 -3.745 1.00 0.00 O ATOM 161 CB LYS A 10 -5.740 -3.383 -5.710 1.00 0.00 C ATOM 162 CG LYS A 10 -6.440 -2.343 -6.564 1.00 0.00 C ATOM 163 CD LYS A 10 -7.638 -2.927 -7.295 1.00 0.00 C ATOM 164 CE LYS A 10 -8.721 -3.366 -6.323 1.00 0.00 C ATOM 165 NZ LYS A 10 -9.910 -3.917 -7.028 1.00 0.00 N ATOM 0 H LYS A 10 -3.396 -3.179 -6.553 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.886 -1.802 -4.568 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.347 -4.168 -6.356 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.469 -3.850 -5.048 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.766 -1.515 -5.934 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.736 -1.934 -7.289 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.043 -2.185 -7.983 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.320 -3.779 -7.896 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.318 -4.120 -5.647 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.024 -2.517 -5.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.625 -4.205 -6.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.310 -3.189 -7.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.627 -4.743 -7.594 1.00 0.00 H new ATOM 179 N CYS A 11 -4.559 -3.066 -2.482 1.00 0.00 N ATOM 180 CA CYS A 11 -4.331 -3.764 -1.234 1.00 0.00 C ATOM 181 C CYS A 11 -5.601 -4.330 -0.627 1.00 0.00 C ATOM 182 O CYS A 11 -6.630 -3.663 -0.547 1.00 0.00 O ATOM 183 CB CYS A 11 -3.653 -2.830 -0.234 1.00 0.00 C ATOM 184 SG CYS A 11 -4.453 -1.200 -0.072 1.00 0.00 S ATOM 0 H CYS A 11 -4.869 -2.100 -2.378 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.684 -4.611 -1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.636 -3.313 0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.616 -2.685 -0.535 1.00 0.00 H new ATOM 189 N ARG A 12 -5.497 -5.565 -0.164 1.00 0.00 N ATOM 190 CA ARG A 12 -6.605 -6.238 0.493 1.00 0.00 C ATOM 191 C ARG A 12 -6.351 -6.203 1.998 1.00 0.00 C ATOM 192 O ARG A 12 -7.073 -6.813 2.792 1.00 0.00 O ATOM 193 CB ARG A 12 -6.728 -7.681 -0.008 1.00 0.00 C ATOM 194 CG ARG A 12 -5.527 -8.550 0.332 1.00 0.00 C ATOM 195 CD ARG A 12 -5.514 -9.839 -0.476 1.00 0.00 C ATOM 196 NE ARG A 12 -6.734 -10.628 -0.287 1.00 0.00 N ATOM 197 CZ ARG A 12 -6.922 -11.839 -0.815 1.00 0.00 C ATOM 198 NH1 ARG A 12 -5.962 -12.402 -1.542 1.00 0.00 N ATOM 199 NH2 ARG A 12 -8.069 -12.483 -0.614 1.00 0.00 N ATOM 0 H ARG A 12 -4.648 -6.126 -0.232 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.544 -5.734 0.264 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.624 -8.130 0.421 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.863 -7.671 -1.090 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.610 -7.993 0.142 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.540 -8.788 1.396 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.399 -9.601 -1.533 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.649 -10.437 -0.188 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.482 -10.229 0.280 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.083 -11.908 -1.696 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.105 -13.328 -1.946 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.805 -12.051 -0.056 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.212 -13.409 -1.018 1.00 0.00 H new ATOM 213 N ARG A 13 -5.289 -5.470 2.346 1.00 0.00 N ATOM 214 CA ARG A 13 -4.818 -5.269 3.716 1.00 0.00 C ATOM 215 C ARG A 13 -3.419 -4.689 3.663 1.00 0.00 C ATOM 216 O ARG A 13 -2.725 -4.836 2.659 1.00 0.00 O ATOM 217 CB ARG A 13 -4.795 -6.562 4.539 1.00 0.00 C ATOM 218 CG ARG A 13 -4.069 -7.717 3.871 1.00 0.00 C ATOM 219 CD ARG A 13 -4.249 -9.007 4.654 1.00 0.00 C ATOM 220 NE ARG A 13 -5.664 -9.309 4.885 1.00 0.00 N ATOM 221 CZ ARG A 13 -6.101 -10.378 5.554 1.00 0.00 C ATOM 222 NH1 ARG A 13 -5.235 -11.264 6.036 1.00 0.00 N ATOM 223 NH2 ARG A 13 -7.405 -10.557 5.739 1.00 0.00 N ATOM 0 H ARG A 13 -4.715 -4.984 1.656 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.516 -4.592 4.208 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.322 -6.359 5.500 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.821 -6.865 4.746 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.446 -7.849 2.857 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.007 -7.484 3.789 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.785 -9.830 4.110 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.733 -8.927 5.611 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.358 -8.662 4.511 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.234 -11.128 5.895 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.571 -12.080 6.547 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.070 -9.878 5.370 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.740 -11.374 6.250 1.00 0.00 H new ATOM 237 N ASP A 14 -3.013 -4.033 4.733 1.00 0.00 N ATOM 238 CA ASP A 14 -1.686 -3.421 4.802 1.00 0.00 C ATOM 239 C ASP A 14 -0.595 -4.471 4.655 1.00 0.00 C ATOM 240 O ASP A 14 0.456 -4.206 4.086 1.00 0.00 O ATOM 241 CB ASP A 14 -1.509 -2.656 6.112 1.00 0.00 C ATOM 242 CG ASP A 14 -2.554 -1.578 6.278 1.00 0.00 C ATOM 243 OD1 ASP A 14 -3.734 -1.931 6.487 1.00 0.00 O ATOM 244 OD2 ASP A 14 -2.205 -0.388 6.160 1.00 0.00 O ATOM 0 H ASP A 14 -3.579 -3.906 5.572 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.600 -2.717 3.975 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.568 -3.351 6.950 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.516 -2.207 6.139 1.00 0.00 H new ATOM 249 N SER A 15 -0.865 -5.669 5.160 1.00 0.00 N ATOM 250 CA SER A 15 0.081 -6.777 5.078 1.00 0.00 C ATOM 251 C SER A 15 0.346 -7.162 3.620 1.00 0.00 C ATOM 252 O SER A 15 1.359 -7.777 3.300 1.00 0.00 O ATOM 253 CB SER A 15 -0.481 -7.977 5.836 1.00 0.00 C ATOM 254 OG SER A 15 -1.174 -7.553 6.999 1.00 0.00 O ATOM 0 H SER A 15 -1.738 -5.899 5.634 1.00 0.00 H new ATOM 0 HA SER A 15 1.025 -6.466 5.525 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.155 -8.539 5.189 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.330 -8.650 6.114 1.00 0.00 H new ATOM 0 HG SER A 15 -1.529 -8.335 7.472 1.00 0.00 H new ATOM 260 N ASP A 16 -0.590 -6.797 2.749 1.00 0.00 N ATOM 261 CA ASP A 16 -0.492 -7.089 1.320 1.00 0.00 C ATOM 262 C ASP A 16 0.391 -6.044 0.629 1.00 0.00 C ATOM 263 O ASP A 16 0.758 -6.175 -0.544 1.00 0.00 O ATOM 264 CB ASP A 16 -1.901 -7.088 0.714 1.00 0.00 C ATOM 265 CG ASP A 16 -1.984 -7.719 -0.662 1.00 0.00 C ATOM 266 OD1 ASP A 16 -0.994 -8.322 -1.119 1.00 0.00 O ATOM 267 OD2 ASP A 16 -3.057 -7.615 -1.285 1.00 0.00 O ATOM 0 H ASP A 16 -1.436 -6.292 3.012 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.037 -8.069 1.174 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.574 -7.619 1.387 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.258 -6.060 0.652 1.00 0.00 H new ATOM 272 N CYS A 17 0.724 -5.000 1.369 1.00 0.00 N ATOM 273 CA CYS A 17 1.554 -3.924 0.854 1.00 0.00 C ATOM 274 C CYS A 17 3.034 -4.199 1.100 1.00 0.00 C ATOM 275 O CYS A 17 3.421 -4.674 2.164 1.00 0.00 O ATOM 276 CB CYS A 17 1.133 -2.599 1.483 1.00 0.00 C ATOM 277 SG CYS A 17 -0.511 -2.042 0.936 1.00 0.00 S ATOM 0 H CYS A 17 0.429 -4.874 2.337 1.00 0.00 H new ATOM 0 HA CYS A 17 1.411 -3.863 -0.225 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.133 -2.702 2.568 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.870 -1.835 1.235 1.00 0.00 H new ATOM 282 N PRO A 18 3.878 -3.914 0.097 1.00 0.00 N ATOM 283 CA PRO A 18 5.323 -4.139 0.186 1.00 0.00 C ATOM 284 C PRO A 18 6.031 -3.157 1.122 1.00 0.00 C ATOM 285 O PRO A 18 5.667 -1.984 1.206 1.00 0.00 O ATOM 286 CB PRO A 18 5.800 -3.930 -1.252 1.00 0.00 C ATOM 287 CG PRO A 18 4.797 -3.008 -1.850 1.00 0.00 C ATOM 288 CD PRO A 18 3.484 -3.362 -1.211 1.00 0.00 C ATOM 0 HA PRO A 18 5.547 -5.123 0.597 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.801 -3.499 -1.279 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.845 -4.874 -1.796 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.058 -1.968 -1.657 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.751 -3.129 -2.932 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.842 -2.488 -1.101 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.932 -4.091 -1.805 1.00 0.00 H new ATOM 296 N GLY A 19 7.054 -3.652 1.806 1.00 0.00 N ATOM 297 CA GLY A 19 7.827 -2.826 2.714 1.00 0.00 C ATOM 298 C GLY A 19 6.983 -2.132 3.763 1.00 0.00 C ATOM 299 O GLY A 19 6.160 -2.758 4.421 1.00 0.00 O ATOM 0 H GLY A 19 7.365 -4.622 1.747 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.573 -3.446 3.211 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.368 -2.075 2.139 1.00 0.00 H new ATOM 303 N GLU A 20 7.206 -0.833 3.915 1.00 0.00 N ATOM 304 CA GLU A 20 6.482 -0.033 4.893 1.00 0.00 C ATOM 305 C GLU A 20 5.264 0.652 4.274 1.00 0.00 C ATOM 306 O GLU A 20 4.779 1.655 4.802 1.00 0.00 O ATOM 307 CB GLU A 20 7.424 1.014 5.494 1.00 0.00 C ATOM 308 CG GLU A 20 8.528 0.422 6.353 1.00 0.00 C ATOM 309 CD GLU A 20 8.035 0.028 7.729 1.00 0.00 C ATOM 310 OE1 GLU A 20 7.002 -0.661 7.818 1.00 0.00 O ATOM 311 OE2 GLU A 20 8.666 0.419 8.728 1.00 0.00 O ATOM 0 H GLU A 20 7.888 -0.308 3.368 1.00 0.00 H new ATOM 0 HA GLU A 20 6.121 -0.700 5.676 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.874 1.591 4.686 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.841 1.711 6.097 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.944 -0.453 5.854 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.336 1.147 6.453 1.00 0.00 H new ATOM 318 N CYS A 21 4.767 0.112 3.164 1.00 0.00 N ATOM 319 CA CYS A 21 3.600 0.685 2.503 1.00 0.00 C ATOM 320 C CYS A 21 2.326 0.319 3.259 1.00 0.00 C ATOM 321 O CYS A 21 2.204 -0.790 3.775 1.00 0.00 O ATOM 322 CB CYS A 21 3.501 0.200 1.054 1.00 0.00 C ATOM 323 SG CYS A 21 4.912 0.681 0.002 1.00 0.00 S ATOM 0 H CYS A 21 5.151 -0.715 2.707 1.00 0.00 H new ATOM 0 HA CYS A 21 3.713 1.769 2.500 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.416 -0.887 1.052 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.584 0.593 0.614 1.00 0.00 H new ATOM 328 N ILE A 22 1.382 1.247 3.321 1.00 0.00 N ATOM 329 CA ILE A 22 0.123 0.999 4.011 1.00 0.00 C ATOM 330 C ILE A 22 -1.033 0.986 3.024 1.00 0.00 C ATOM 331 O ILE A 22 -0.926 1.528 1.917 1.00 0.00 O ATOM 332 CB ILE A 22 -0.161 2.042 5.116 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.138 3.464 4.548 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.844 1.895 6.249 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.503 4.531 5.557 1.00 0.00 C ATOM 0 H ILE A 22 1.462 2.175 2.904 1.00 0.00 H new ATOM 0 HA ILE A 22 0.216 0.023 4.487 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.160 1.859 5.513 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.858 3.673 4.157 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.829 3.521 3.707 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.633 2.635 7.021 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.768 0.895 6.675 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.852 2.050 5.864 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.464 5.511 5.081 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.510 4.349 5.931 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.203 4.503 6.387 1.00 0.00 H new ATOM 347 N CYS A 23 -2.134 0.372 3.419 1.00 0.00 N ATOM 348 CA CYS A 23 -3.306 0.302 2.567 1.00 0.00 C ATOM 349 C CYS A 23 -4.106 1.591 2.702 1.00 0.00 C ATOM 350 O CYS A 23 -4.877 1.762 3.647 1.00 0.00 O ATOM 351 CB CYS A 23 -4.164 -0.912 2.932 1.00 0.00 C ATOM 352 SG CYS A 23 -5.441 -1.319 1.697 1.00 0.00 S ATOM 0 H CYS A 23 -2.240 -0.085 4.325 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.991 0.187 1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.514 -1.776 3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.647 -0.727 3.891 1.00 0.00 H new ATOM 357 N LYS A 24 -3.905 2.516 1.770 1.00 0.00 N ATOM 358 CA LYS A 24 -4.605 3.790 1.827 1.00 0.00 C ATOM 359 C LYS A 24 -6.062 3.627 1.397 1.00 0.00 C ATOM 360 O LYS A 24 -6.386 2.715 0.641 1.00 0.00 O ATOM 361 CB LYS A 24 -3.876 4.847 0.985 1.00 0.00 C ATOM 362 CG LYS A 24 -4.098 4.746 -0.515 1.00 0.00 C ATOM 363 CD LYS A 24 -3.162 5.685 -1.260 1.00 0.00 C ATOM 364 CE LYS A 24 -1.721 5.215 -1.157 1.00 0.00 C ATOM 365 NZ LYS A 24 -0.760 6.342 -1.008 1.00 0.00 N ATOM 0 H LYS A 24 -3.272 2.409 0.977 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.608 4.139 2.859 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.194 5.835 1.317 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.807 4.772 1.184 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.931 3.721 -0.844 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.133 4.992 -0.752 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.456 5.740 -2.308 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.250 6.691 -0.851 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.622 4.543 -0.304 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.466 4.640 -2.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.078 6.323 -1.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.278 7.244 -1.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.252 6.248 -0.106 1.00 0.00 H new ATOM 379 N GLY A 25 -6.928 4.510 1.908 1.00 0.00 N ATOM 380 CA GLY A 25 -8.365 4.469 1.612 1.00 0.00 C ATOM 381 C GLY A 25 -8.693 4.306 0.136 1.00 0.00 C ATOM 382 O GLY A 25 -9.726 3.744 -0.215 1.00 0.00 O ATOM 0 H GLY A 25 -6.655 5.268 2.534 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.815 3.645 2.166 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.826 5.387 1.976 1.00 0.00 H new ATOM 386 N ASN A 26 -7.804 4.797 -0.718 1.00 0.00 N ATOM 387 CA ASN A 26 -7.969 4.705 -2.170 1.00 0.00 C ATOM 388 C ASN A 26 -8.018 3.239 -2.631 1.00 0.00 C ATOM 389 O ASN A 26 -8.533 2.926 -3.702 1.00 0.00 O ATOM 390 CB ASN A 26 -6.819 5.468 -2.847 1.00 0.00 C ATOM 391 CG ASN A 26 -6.458 4.956 -4.229 1.00 0.00 C ATOM 392 OD1 ASN A 26 -5.244 4.444 -4.352 1.00 0.00 O flip ATOM 393 ND2 ASN A 26 -7.241 5.036 -5.168 1.00 0.00 N flip ATOM 0 H ASN A 26 -6.948 5.270 -0.428 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.918 5.157 -2.458 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.092 6.521 -2.922 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.937 5.412 -2.210 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.168 5.438 -5.027 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.966 4.700 -6.091 1.00 0.00 H new ATOM 400 N GLY A 27 -7.489 2.345 -1.803 1.00 0.00 N ATOM 401 CA GLY A 27 -7.486 0.934 -2.129 1.00 0.00 C ATOM 402 C GLY A 27 -6.161 0.497 -2.707 1.00 0.00 C ATOM 403 O GLY A 27 -6.017 -0.624 -3.201 1.00 0.00 O ATOM 0 H GLY A 27 -7.060 2.576 -0.907 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.701 0.353 -1.232 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.282 0.724 -2.844 1.00 0.00 H new ATOM 407 N TYR A 28 -5.181 1.385 -2.631 1.00 0.00 N ATOM 408 CA TYR A 28 -3.849 1.098 -3.133 1.00 0.00 C ATOM 409 C TYR A 28 -2.817 1.239 -2.035 1.00 0.00 C ATOM 410 O TYR A 28 -3.026 1.932 -1.031 1.00 0.00 O ATOM 411 CB TYR A 28 -3.462 2.004 -4.307 1.00 0.00 C ATOM 412 CG TYR A 28 -4.014 1.568 -5.646 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.354 1.241 -5.799 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.187 1.471 -6.758 1.00 0.00 C ATOM 415 CE1 TYR A 28 -5.855 0.829 -7.016 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.682 1.062 -7.980 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.016 0.741 -8.104 1.00 0.00 C ATOM 418 OH TYR A 28 -5.512 0.327 -9.318 1.00 0.00 O ATOM 0 H TYR A 28 -5.286 2.314 -2.224 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.869 0.068 -3.489 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.809 3.016 -4.098 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.375 2.047 -4.373 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.017 1.310 -4.949 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.140 1.720 -6.665 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.900 0.577 -7.115 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.026 0.994 -8.835 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.791 0.321 -9.981 1.00 0.00 H new ATOM 428 N CYS A 29 -1.706 0.581 -2.251 1.00 0.00 N ATOM 429 CA CYS A 29 -0.599 0.600 -1.316 1.00 0.00 C ATOM 430 C CYS A 29 0.188 1.893 -1.431 1.00 0.00 C ATOM 431 O CYS A 29 0.616 2.272 -2.521 1.00 0.00 O ATOM 432 CB CYS A 29 0.321 -0.589 -1.576 1.00 0.00 C ATOM 433 SG CYS A 29 -0.397 -2.188 -1.086 1.00 0.00 S ATOM 0 H CYS A 29 -1.539 0.014 -3.082 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.004 0.533 -0.306 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.568 -0.621 -2.637 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.256 -0.439 -1.036 1.00 0.00 H new ATOM 438 N GLY A 30 0.366 2.565 -0.311 1.00 0.00 N ATOM 439 CA GLY A 30 1.105 3.803 -0.303 1.00 0.00 C ATOM 440 C GLY A 30 1.065 4.460 1.052 1.00 0.00 C ATOM 441 O GLY A 30 1.581 3.856 2.014 1.00 0.00 O ATOM 442 OXT GLY A 30 0.493 5.568 1.153 1.00 0.00 O ATOM 0 H GLY A 30 0.009 2.273 0.599 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.140 3.612 -0.586 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.690 4.480 -1.050 1.00 0.00 H new TER 446 GLY A 30