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= -0.248 (180deg=-0.248) USER MOD Single : A 9 LYS NZ :NH3+ -123:sc= 2.32 (180deg=-0.274) USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= 1.22 (180deg=1.05) USER MOD Single : A 15 SER OG : rot -19:sc= 0.397 USER MOD Single : A 24 LYS NZ :NH3+ -121:sc= -0.0284 (180deg=-2.86!) USER MOD Single : A 26 ASN : amide:sc= -4.28! C(o=-4.3!,f=-2!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.720 7.497 8.476 1.00 0.00 N HETATM 2 CA PCA A 1 4.053 8.025 8.724 1.00 0.00 C HETATM 3 CB PCA A 1 4.120 8.086 10.260 1.00 0.00 C HETATM 4 CG PCA A 1 2.840 7.439 10.775 1.00 0.00 C HETATM 5 CD PCA A 1 2.125 6.977 9.529 1.00 0.00 C HETATM 6 OE PCA A 1 1.243 6.093 9.567 1.00 0.00 O HETATM 7 C PCA A 1 5.114 7.092 8.163 1.00 0.00 C HETATM 8 O PCA A 1 6.295 7.423 8.118 1.00 0.00 O HETATM 0 H2 PCA A 1 2.010 8.149 8.867 1.00 0.00 H new HETATM 0 HA PCA A 1 4.233 8.991 8.251 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.998 7.558 10.631 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.199 9.117 10.604 1.00 0.00 H new HETATM 0 HG2 PCA A 1 3.057 6.604 11.441 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.236 8.149 11.340 1.00 0.00 H new ATOM 15 N ARG A 2 4.660 5.919 7.741 1.00 0.00 N ATOM 16 CA ARG A 2 5.527 4.898 7.171 1.00 0.00 C ATOM 17 C ARG A 2 6.050 5.323 5.804 1.00 0.00 C ATOM 18 O ARG A 2 5.362 6.017 5.051 1.00 0.00 O ATOM 19 CB ARG A 2 4.766 3.576 7.048 1.00 0.00 C ATOM 20 CG ARG A 2 4.892 2.660 8.260 1.00 0.00 C ATOM 21 CD ARG A 2 4.404 3.313 9.550 1.00 0.00 C ATOM 22 NE ARG A 2 2.994 3.734 9.491 1.00 0.00 N ATOM 23 CZ ARG A 2 1.952 2.913 9.334 1.00 0.00 C ATOM 24 NH1 ARG A 2 2.130 1.599 9.207 1.00 0.00 N ATOM 25 NH2 ARG A 2 0.726 3.423 9.307 1.00 0.00 N ATOM 0 H ARG A 2 3.677 5.649 7.785 1.00 0.00 H new ATOM 0 HA ARG A 2 6.380 4.766 7.837 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.711 3.793 6.880 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.126 3.044 6.167 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.321 1.749 8.081 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.934 2.365 8.380 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.533 2.613 10.375 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.027 4.181 9.768 1.00 0.00 H new ATOM 0 HE ARG A 2 2.798 4.731 9.577 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.072 1.207 9.229 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.325 0.984 9.088 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.590 4.429 9.405 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.079 2.809 9.188 1.00 0.00 H new ATOM 39 N ALA A 3 7.261 4.893 5.485 1.00 0.00 N ATOM 40 CA ALA A 3 7.872 5.211 4.206 1.00 0.00 C ATOM 41 C ALA A 3 7.359 4.262 3.130 1.00 0.00 C ATOM 42 O ALA A 3 7.203 3.066 3.369 1.00 0.00 O ATOM 43 CB ALA A 3 9.386 5.135 4.300 1.00 0.00 C ATOM 0 H ALA A 3 7.841 4.320 6.098 1.00 0.00 H new ATOM 0 HA ALA A 3 7.598 6.231 3.936 1.00 0.00 H new ATOM 0 HB1 ALA A 3 9.823 5.377 3.331 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.740 5.847 5.046 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.682 4.127 4.591 1.00 0.00 H new ATOM 49 N CYS A 4 7.089 4.788 1.950 1.00 0.00 N ATOM 50 CA CYS A 4 6.587 3.959 0.867 1.00 0.00 C ATOM 51 C CYS A 4 6.840 4.604 -0.489 1.00 0.00 C ATOM 52 O CYS A 4 6.532 5.782 -0.701 1.00 0.00 O ATOM 53 CB CYS A 4 5.087 3.702 1.045 1.00 0.00 C ATOM 54 SG CYS A 4 4.354 2.662 -0.262 1.00 0.00 S ATOM 0 H CYS A 4 7.207 5.774 1.717 1.00 0.00 H new ATOM 0 HA CYS A 4 7.123 3.011 0.900 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.923 3.224 2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.565 4.659 1.070 1.00 0.00 H new ATOM 59 N PRO A 5 7.394 3.830 -1.435 1.00 0.00 N ATOM 60 CA PRO A 5 7.669 4.304 -2.788 1.00 0.00 C ATOM 61 C PRO A 5 6.374 4.477 -3.574 1.00 0.00 C ATOM 62 O PRO A 5 5.375 3.820 -3.284 1.00 0.00 O ATOM 63 CB PRO A 5 8.527 3.191 -3.393 1.00 0.00 C ATOM 64 CG PRO A 5 8.128 1.964 -2.652 1.00 0.00 C ATOM 65 CD PRO A 5 7.774 2.414 -1.259 1.00 0.00 C ATOM 0 HA PRO A 5 8.163 5.276 -2.804 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.343 3.086 -4.462 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.590 3.399 -3.271 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.279 1.478 -3.132 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.941 1.239 -2.632 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.954 1.828 -0.845 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.618 2.308 -0.577 1.00 0.00 H new ATOM 73 N ARG A 6 6.380 5.358 -4.560 1.00 0.00 N ATOM 74 CA ARG A 6 5.186 5.583 -5.359 1.00 0.00 C ATOM 75 C ARG A 6 4.912 4.373 -6.243 1.00 0.00 C ATOM 76 O ARG A 6 5.693 4.054 -7.138 1.00 0.00 O ATOM 77 CB ARG A 6 5.312 6.856 -6.204 1.00 0.00 C ATOM 78 CG ARG A 6 5.210 8.142 -5.392 1.00 0.00 C ATOM 79 CD ARG A 6 6.483 8.424 -4.604 1.00 0.00 C ATOM 80 NE ARG A 6 6.289 9.458 -3.584 1.00 0.00 N ATOM 81 CZ ARG A 6 5.666 9.255 -2.418 1.00 0.00 C ATOM 82 NH1 ARG A 6 5.230 8.041 -2.089 1.00 0.00 N ATOM 83 NH2 ARG A 6 5.500 10.265 -1.569 1.00 0.00 N ATOM 0 H ARG A 6 7.187 5.923 -4.825 1.00 0.00 H new ATOM 0 HA ARG A 6 4.344 5.721 -4.681 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.268 6.842 -6.727 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.532 6.855 -6.966 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.006 8.978 -6.061 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.367 8.071 -4.705 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.823 7.505 -4.126 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.270 8.737 -5.290 1.00 0.00 H new ATOM 0 HE ARG A 6 6.652 10.392 -3.775 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.370 7.258 -2.728 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.756 7.894 -1.198 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.848 11.194 -1.807 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.025 10.111 -0.680 1.00 0.00 H new ATOM 97 N ILE A 7 3.804 3.702 -5.970 1.00 0.00 N ATOM 98 CA ILE A 7 3.412 2.519 -6.714 1.00 0.00 C ATOM 99 C ILE A 7 1.889 2.410 -6.727 1.00 0.00 C ATOM 100 O ILE A 7 1.213 2.980 -5.869 1.00 0.00 O ATOM 101 CB ILE A 7 4.038 1.239 -6.106 1.00 0.00 C ATOM 102 CG1 ILE A 7 3.876 0.046 -7.057 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.416 0.929 -4.750 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.551 -1.220 -6.567 1.00 0.00 C ATOM 0 H ILE A 7 3.154 3.962 -5.228 1.00 0.00 H new ATOM 0 HA ILE A 7 3.780 2.613 -7.736 1.00 0.00 H new ATOM 0 HB ILE A 7 5.104 1.419 -5.964 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.814 -0.151 -7.200 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.285 0.312 -8.032 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.869 0.027 -4.340 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.590 1.763 -4.071 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.343 0.775 -4.868 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.394 -2.020 -7.291 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.620 -1.041 -6.451 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.125 -1.511 -5.607 1.00 0.00 H new ATOM 116 N LEU A 8 1.349 1.707 -7.707 1.00 0.00 N ATOM 117 CA LEU A 8 -0.092 1.558 -7.827 1.00 0.00 C ATOM 118 C LEU A 8 -0.503 0.092 -7.814 1.00 0.00 C ATOM 119 O LEU A 8 -0.710 -0.523 -8.858 1.00 0.00 O ATOM 120 CB LEU A 8 -0.591 2.248 -9.097 1.00 0.00 C ATOM 121 CG LEU A 8 -0.575 3.775 -9.038 1.00 0.00 C ATOM 122 CD1 LEU A 8 -0.598 4.368 -10.436 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.753 4.296 -8.227 1.00 0.00 C ATOM 0 H LEU A 8 1.886 1.230 -8.431 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.554 2.036 -6.963 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.023 1.923 -9.937 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.609 1.916 -9.300 1.00 0.00 H new ATOM 0 HG LEU A 8 0.348 4.083 -8.546 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.586 5.456 -10.370 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.277 4.028 -10.990 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.502 4.046 -10.953 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.722 5.385 -8.198 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.685 3.972 -8.690 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.697 3.904 -7.211 1.00 0.00 H new ATOM 135 N LYS A 9 -0.635 -0.455 -6.616 1.00 0.00 N ATOM 136 CA LYS A 9 -1.042 -1.839 -6.441 1.00 0.00 C ATOM 137 C LYS A 9 -2.191 -1.893 -5.446 1.00 0.00 C ATOM 138 O LYS A 9 -2.078 -1.359 -4.344 1.00 0.00 O ATOM 139 CB LYS A 9 0.159 -2.683 -5.970 1.00 0.00 C ATOM 140 CG LYS A 9 -0.188 -4.056 -5.396 1.00 0.00 C ATOM 141 CD LYS A 9 -0.291 -3.995 -3.879 1.00 0.00 C ATOM 142 CE LYS A 9 -0.271 -5.371 -3.227 1.00 0.00 C ATOM 143 NZ LYS A 9 -1.543 -6.114 -3.412 1.00 0.00 N ATOM 0 H LYS A 9 -0.464 0.044 -5.743 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.385 -2.256 -7.388 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.837 -2.821 -6.813 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.703 -2.119 -5.213 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.132 -4.403 -5.816 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.574 -4.780 -5.685 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.535 -3.401 -3.488 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.212 -3.481 -3.603 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.549 -5.954 -3.645 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.072 -5.260 -2.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.932 -6.373 -2.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.225 -5.514 -3.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.364 -6.976 -3.965 1.00 0.00 H new ATOM 157 N LYS A 10 -3.300 -2.517 -5.838 1.00 0.00 N ATOM 158 CA LYS A 10 -4.454 -2.610 -4.956 1.00 0.00 C ATOM 159 C LYS A 10 -4.116 -3.433 -3.730 1.00 0.00 C ATOM 160 O LYS A 10 -3.665 -4.572 -3.839 1.00 0.00 O ATOM 161 CB LYS A 10 -5.672 -3.207 -5.657 1.00 0.00 C ATOM 162 CG LYS A 10 -6.526 -2.173 -6.368 1.00 0.00 C ATOM 163 CD LYS A 10 -7.984 -2.597 -6.434 1.00 0.00 C ATOM 164 CE LYS A 10 -8.812 -1.945 -5.331 1.00 0.00 C ATOM 165 NZ LYS A 10 -8.284 -2.233 -3.966 1.00 0.00 N ATOM 0 H LYS A 10 -3.421 -2.959 -6.749 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.709 -1.593 -4.657 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.337 -3.950 -6.380 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.284 -3.730 -4.923 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.448 -1.218 -5.849 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.146 -2.019 -7.378 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.397 -2.329 -7.406 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.052 -3.681 -6.347 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.833 -0.867 -5.488 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.841 -2.297 -5.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.963 -1.898 -3.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.145 -3.258 -3.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.375 -1.744 -3.835 1.00 0.00 H new ATOM 179 N CYS A 11 -4.320 -2.838 -2.576 1.00 0.00 N ATOM 180 CA CYS A 11 -4.028 -3.487 -1.317 1.00 0.00 C ATOM 181 C CYS A 11 -5.243 -4.201 -0.749 1.00 0.00 C ATOM 182 O CYS A 11 -6.374 -3.720 -0.850 1.00 0.00 O ATOM 183 CB CYS A 11 -3.529 -2.454 -0.314 1.00 0.00 C ATOM 184 SG CYS A 11 -4.607 -0.993 -0.166 1.00 0.00 S ATOM 0 H CYS A 11 -4.692 -1.893 -2.483 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.259 -4.237 -1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.436 -2.926 0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.531 -2.129 -0.607 1.00 0.00 H new ATOM 189 N ARG A 12 -4.990 -5.345 -0.140 1.00 0.00 N ATOM 190 CA ARG A 12 -6.032 -6.140 0.490 1.00 0.00 C ATOM 191 C ARG A 12 -5.901 -5.992 2.003 1.00 0.00 C ATOM 192 O ARG A 12 -6.751 -6.441 2.770 1.00 0.00 O ATOM 193 CB ARG A 12 -5.901 -7.609 0.088 1.00 0.00 C ATOM 194 CG ARG A 12 -6.049 -7.846 -1.406 1.00 0.00 C ATOM 195 CD ARG A 12 -5.695 -9.277 -1.782 1.00 0.00 C ATOM 196 NE ARG A 12 -4.280 -9.569 -1.542 1.00 0.00 N ATOM 197 CZ ARG A 12 -3.715 -10.760 -1.738 1.00 0.00 C ATOM 198 NH1 ARG A 12 -4.438 -11.784 -2.180 1.00 0.00 N ATOM 199 NH2 ARG A 12 -2.422 -10.917 -1.489 1.00 0.00 N ATOM 0 H ARG A 12 -4.057 -5.751 -0.067 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.012 -5.790 0.164 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.929 -7.980 0.412 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.657 -8.190 0.616 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.074 -7.632 -1.709 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.405 -7.156 -1.950 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.311 -9.967 -1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.927 -9.444 -2.834 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.688 -8.811 -1.202 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.432 -11.661 -2.372 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.999 -12.693 -2.328 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.869 -10.130 -1.150 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.981 -11.825 -1.636 1.00 0.00 H new ATOM 213 N ARG A 13 -4.802 -5.352 2.399 1.00 0.00 N ATOM 214 CA ARG A 13 -4.457 -5.099 3.793 1.00 0.00 C ATOM 215 C ARG A 13 -3.086 -4.447 3.837 1.00 0.00 C ATOM 216 O ARG A 13 -2.365 -4.469 2.841 1.00 0.00 O ATOM 217 CB ARG A 13 -4.433 -6.385 4.618 1.00 0.00 C ATOM 218 CG ARG A 13 -3.556 -7.453 4.016 1.00 0.00 C ATOM 219 CD ARG A 13 -3.416 -8.657 4.918 1.00 0.00 C ATOM 220 NE ARG A 13 -2.216 -9.397 4.568 1.00 0.00 N ATOM 221 CZ ARG A 13 -1.832 -10.538 5.147 1.00 0.00 C ATOM 222 NH1 ARG A 13 -2.598 -11.110 6.071 1.00 0.00 N ATOM 223 NH2 ARG A 13 -0.686 -11.109 4.791 1.00 0.00 N ATOM 0 H ARG A 13 -4.112 -4.987 1.742 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.216 -4.447 4.224 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.081 -6.158 5.625 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.449 -6.768 4.714 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.973 -7.766 3.059 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.569 -7.037 3.813 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.367 -8.339 5.959 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.291 -9.299 4.821 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.625 -9.019 3.828 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.482 -10.678 6.340 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.302 -11.981 6.511 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.101 -10.676 4.077 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.392 -11.980 5.232 1.00 0.00 H new ATOM 237 N ASP A 14 -2.722 -3.880 4.973 1.00 0.00 N ATOM 238 CA ASP A 14 -1.415 -3.234 5.111 1.00 0.00 C ATOM 239 C ASP A 14 -0.303 -4.249 4.893 1.00 0.00 C ATOM 240 O ASP A 14 0.675 -3.976 4.207 1.00 0.00 O ATOM 241 CB ASP A 14 -1.268 -2.587 6.487 1.00 0.00 C ATOM 242 CG ASP A 14 -2.276 -1.485 6.708 1.00 0.00 C ATOM 243 OD1 ASP A 14 -2.299 -0.532 5.901 1.00 0.00 O ATOM 244 OD2 ASP A 14 -3.052 -1.582 7.677 1.00 0.00 O ATOM 0 H ASP A 14 -3.303 -3.850 5.811 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.341 -2.453 4.354 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.388 -3.347 7.259 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.261 -2.183 6.591 1.00 0.00 H new ATOM 249 N SER A 15 -0.482 -5.434 5.463 1.00 0.00 N ATOM 250 CA SER A 15 0.488 -6.515 5.330 1.00 0.00 C ATOM 251 C SER A 15 0.527 -7.056 3.894 1.00 0.00 C ATOM 252 O SER A 15 1.362 -7.895 3.561 1.00 0.00 O ATOM 253 CB SER A 15 0.152 -7.634 6.321 1.00 0.00 C ATOM 254 OG SER A 15 1.030 -8.736 6.184 1.00 0.00 O ATOM 0 H SER A 15 -1.298 -5.673 6.027 1.00 0.00 H new ATOM 0 HA SER A 15 1.478 -6.121 5.558 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.209 -7.248 7.339 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.874 -7.965 6.162 1.00 0.00 H new ATOM 0 HG SER A 15 1.468 -8.698 5.308 1.00 0.00 H new ATOM 260 N ASP A 16 -0.375 -6.564 3.050 1.00 0.00 N ATOM 261 CA ASP A 16 -0.433 -6.979 1.650 1.00 0.00 C ATOM 262 C ASP A 16 0.421 -6.032 0.809 1.00 0.00 C ATOM 263 O ASP A 16 0.737 -6.304 -0.350 1.00 0.00 O ATOM 264 CB ASP A 16 -1.887 -6.973 1.163 1.00 0.00 C ATOM 265 CG ASP A 16 -2.054 -7.442 -0.268 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.666 -8.585 -0.577 1.00 0.00 O ATOM 267 OD2 ASP A 16 -2.618 -6.682 -1.081 1.00 0.00 O ATOM 0 H ASP A 16 -1.079 -5.874 3.312 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.043 -7.992 1.550 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.482 -7.611 1.816 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.287 -5.963 1.254 1.00 0.00 H new ATOM 272 N CYS A 17 0.790 -4.916 1.422 1.00 0.00 N ATOM 273 CA CYS A 17 1.608 -3.903 0.778 1.00 0.00 C ATOM 274 C CYS A 17 3.092 -4.172 1.007 1.00 0.00 C ATOM 275 O CYS A 17 3.488 -4.641 2.072 1.00 0.00 O ATOM 276 CB CYS A 17 1.221 -2.523 1.305 1.00 0.00 C ATOM 277 SG CYS A 17 -0.419 -1.972 0.746 1.00 0.00 S ATOM 0 H CYS A 17 0.529 -4.689 2.382 1.00 0.00 H new ATOM 0 HA CYS A 17 1.429 -3.937 -0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.239 -2.540 2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.969 -1.797 0.985 1.00 0.00 H new ATOM 282 N PRO A 18 3.934 -3.890 -0.001 1.00 0.00 N ATOM 283 CA PRO A 18 5.382 -4.113 0.088 1.00 0.00 C ATOM 284 C PRO A 18 6.058 -3.212 1.120 1.00 0.00 C ATOM 285 O PRO A 18 5.656 -2.063 1.323 1.00 0.00 O ATOM 286 CB PRO A 18 5.889 -3.782 -1.317 1.00 0.00 C ATOM 287 CG PRO A 18 4.847 -2.891 -1.903 1.00 0.00 C ATOM 288 CD PRO A 18 3.541 -3.341 -1.311 1.00 0.00 C ATOM 0 HA PRO A 18 5.608 -5.130 0.410 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.858 -3.285 -1.280 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.017 -4.685 -1.913 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.046 -1.847 -1.663 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.831 -2.970 -2.990 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.840 -2.513 -1.206 1.00 0.00 H new ATOM 0 HD3 PRO A 18 3.055 -4.093 -1.933 1.00 0.00 H new ATOM 296 N GLY A 19 7.086 -3.747 1.772 1.00 0.00 N ATOM 297 CA GLY A 19 7.808 -2.991 2.776 1.00 0.00 C ATOM 298 C GLY A 19 6.907 -2.551 3.909 1.00 0.00 C ATOM 299 O GLY A 19 6.206 -3.368 4.503 1.00 0.00 O ATOM 0 H GLY A 19 7.432 -4.695 1.621 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.620 -3.599 3.174 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.263 -2.115 2.313 1.00 0.00 H new ATOM 303 N GLU A 20 6.915 -1.260 4.195 1.00 0.00 N ATOM 304 CA GLU A 20 6.082 -0.712 5.251 1.00 0.00 C ATOM 305 C GLU A 20 4.947 0.122 4.660 1.00 0.00 C ATOM 306 O GLU A 20 4.372 0.973 5.340 1.00 0.00 O ATOM 307 CB GLU A 20 6.927 0.126 6.218 1.00 0.00 C ATOM 308 CG GLU A 20 7.907 1.060 5.524 1.00 0.00 C ATOM 309 CD GLU A 20 8.648 1.961 6.491 1.00 0.00 C ATOM 310 OE1 GLU A 20 7.991 2.793 7.155 1.00 0.00 O ATOM 311 OE2 GLU A 20 9.886 1.842 6.582 1.00 0.00 O ATOM 0 H GLU A 20 7.490 -0.571 3.710 1.00 0.00 H new ATOM 0 HA GLU A 20 5.641 -1.538 5.809 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.262 0.716 6.850 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.481 -0.544 6.876 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.629 0.468 4.961 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.367 1.675 4.803 1.00 0.00 H new ATOM 318 N CYS A 21 4.611 -0.145 3.397 1.00 0.00 N ATOM 319 CA CYS A 21 3.527 0.567 2.726 1.00 0.00 C ATOM 320 C CYS A 21 2.194 0.249 3.399 1.00 0.00 C ATOM 321 O CYS A 21 2.022 -0.831 3.968 1.00 0.00 O ATOM 322 CB CYS A 21 3.470 0.194 1.245 1.00 0.00 C ATOM 323 SG CYS A 21 4.891 0.779 0.267 1.00 0.00 S ATOM 0 H CYS A 21 5.074 -0.848 2.821 1.00 0.00 H new ATOM 0 HA CYS A 21 3.718 1.637 2.804 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.406 -0.891 1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.556 0.602 0.815 1.00 0.00 H new ATOM 328 N ILE A 22 1.261 1.187 3.352 1.00 0.00 N ATOM 329 CA ILE A 22 -0.037 0.986 3.981 1.00 0.00 C ATOM 330 C ILE A 22 -1.160 0.996 2.957 1.00 0.00 C ATOM 331 O ILE A 22 -1.019 1.539 1.856 1.00 0.00 O ATOM 332 CB ILE A 22 -0.326 2.048 5.063 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.326 3.457 4.464 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.694 1.938 6.185 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.683 4.545 5.454 1.00 0.00 C ATOM 0 H ILE A 22 1.376 2.089 2.889 1.00 0.00 H new ATOM 0 HA ILE A 22 0.004 0.006 4.457 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.319 1.863 5.473 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.661 3.665 4.051 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.032 3.488 3.634 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.483 2.691 6.944 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.637 0.946 6.633 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.695 2.098 5.784 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.661 5.513 4.954 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.682 4.363 5.850 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.037 4.543 6.272 1.00 0.00 H new ATOM 347 N CYS A 23 -2.276 0.396 3.331 1.00 0.00 N ATOM 348 CA CYS A 23 -3.434 0.336 2.464 1.00 0.00 C ATOM 349 C CYS A 23 -4.222 1.637 2.573 1.00 0.00 C ATOM 350 O CYS A 23 -5.014 1.825 3.498 1.00 0.00 O ATOM 351 CB CYS A 23 -4.310 -0.864 2.838 1.00 0.00 C ATOM 352 SG CYS A 23 -5.573 -1.282 1.593 1.00 0.00 S ATOM 0 H CYS A 23 -2.403 -0.058 4.235 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.108 0.210 1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.670 -1.732 2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.805 -0.657 3.787 1.00 0.00 H new ATOM 357 N LYS A 24 -3.992 2.549 1.633 1.00 0.00 N ATOM 358 CA LYS A 24 -4.681 3.833 1.648 1.00 0.00 C ATOM 359 C LYS A 24 -6.154 3.650 1.283 1.00 0.00 C ATOM 360 O LYS A 24 -6.504 2.696 0.594 1.00 0.00 O ATOM 361 CB LYS A 24 -3.991 4.834 0.709 1.00 0.00 C ATOM 362 CG LYS A 24 -4.155 4.529 -0.773 1.00 0.00 C ATOM 363 CD LYS A 24 -3.402 5.522 -1.655 1.00 0.00 C ATOM 364 CE LYS A 24 -1.894 5.488 -1.419 1.00 0.00 C ATOM 365 NZ LYS A 24 -1.478 6.335 -0.266 1.00 0.00 N ATOM 0 H LYS A 24 -3.340 2.424 0.859 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.632 4.243 2.657 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.386 5.830 0.907 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.927 4.860 0.946 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.795 3.520 -0.976 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.214 4.548 -1.031 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.608 5.301 -2.702 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.774 6.528 -1.463 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.580 4.459 -1.242 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.381 5.827 -2.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.804 7.057 -0.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.314 6.800 0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.025 5.740 0.457 1.00 0.00 H new ATOM 379 N GLY A 25 -7.004 4.562 1.770 1.00 0.00 N ATOM 380 CA GLY A 25 -8.450 4.499 1.522 1.00 0.00 C ATOM 381 C GLY A 25 -8.821 4.242 0.070 1.00 0.00 C ATOM 382 O GLY A 25 -9.827 3.598 -0.214 1.00 0.00 O ATOM 0 H GLY A 25 -6.714 5.356 2.341 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.880 3.711 2.140 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.904 5.437 1.841 1.00 0.00 H new ATOM 386 N ASN A 26 -7.996 4.743 -0.841 1.00 0.00 N ATOM 387 CA ASN A 26 -8.204 4.569 -2.283 1.00 0.00 C ATOM 388 C ASN A 26 -8.175 3.081 -2.668 1.00 0.00 C ATOM 389 O ASN A 26 -8.684 2.679 -3.715 1.00 0.00 O ATOM 390 CB ASN A 26 -7.127 5.371 -3.035 1.00 0.00 C ATOM 391 CG ASN A 26 -6.753 4.797 -4.391 1.00 0.00 C ATOM 392 OD1 ASN A 26 -7.565 4.723 -5.305 1.00 0.00 O ATOM 393 ND2 ASN A 26 -5.493 4.405 -4.521 1.00 0.00 N ATOM 0 H ASN A 26 -7.162 5.282 -0.607 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.189 4.945 -2.562 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.481 6.393 -3.171 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.231 5.423 -2.416 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.167 4.024 -5.409 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.850 4.485 -3.733 1.00 0.00 H new ATOM 400 N GLY A 27 -7.595 2.265 -1.801 1.00 0.00 N ATOM 401 CA GLY A 27 -7.522 0.841 -2.046 1.00 0.00 C ATOM 402 C GLY A 27 -6.226 0.447 -2.714 1.00 0.00 C ATOM 403 O GLY A 27 -6.115 -0.643 -3.287 1.00 0.00 O ATOM 0 H GLY A 27 -7.170 2.568 -0.925 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.621 0.305 -1.102 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.360 0.538 -2.674 1.00 0.00 H new ATOM 407 N TYR A 28 -5.240 1.325 -2.618 1.00 0.00 N ATOM 408 CA TYR A 28 -3.924 1.078 -3.189 1.00 0.00 C ATOM 409 C TYR A 28 -2.863 1.195 -2.115 1.00 0.00 C ATOM 410 O TYR A 28 -3.088 1.782 -1.055 1.00 0.00 O ATOM 411 CB TYR A 28 -3.593 2.052 -4.327 1.00 0.00 C ATOM 412 CG TYR A 28 -4.167 1.671 -5.675 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.479 1.239 -5.807 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.388 1.744 -6.823 1.00 0.00 C ATOM 415 CE1 TYR A 28 -5.998 0.893 -7.035 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.903 1.398 -8.055 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.207 0.973 -8.157 1.00 0.00 C ATOM 418 OH TYR A 28 -5.721 0.624 -9.382 1.00 0.00 O ATOM 0 H TYR A 28 -5.328 2.224 -2.145 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.938 0.069 -3.601 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.961 3.042 -4.058 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.509 2.128 -4.418 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.105 1.173 -4.930 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.363 2.077 -6.750 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.022 0.560 -7.116 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.284 1.461 -8.938 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.033 0.739 -10.070 1.00 0.00 H new ATOM 428 N CYS A 29 -1.716 0.637 -2.401 1.00 0.00 N ATOM 429 CA CYS A 29 -0.597 0.665 -1.474 1.00 0.00 C ATOM 430 C CYS A 29 0.139 1.990 -1.541 1.00 0.00 C ATOM 431 O CYS A 29 0.571 2.419 -2.611 1.00 0.00 O ATOM 432 CB CYS A 29 0.356 -0.485 -1.776 1.00 0.00 C ATOM 433 SG CYS A 29 -0.292 -2.110 -1.275 1.00 0.00 S ATOM 0 H CYS A 29 -1.524 0.151 -3.277 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.988 0.551 -0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.568 -0.500 -2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.303 -0.306 -1.266 1.00 0.00 H new ATOM 438 N GLY A 30 0.274 2.631 -0.396 1.00 0.00 N ATOM 439 CA GLY A 30 0.964 3.893 -0.326 1.00 0.00 C ATOM 440 C GLY A 30 0.965 4.435 1.080 1.00 0.00 C ATOM 441 O GLY A 30 1.528 3.771 1.969 1.00 0.00 O ATOM 442 OXT GLY A 30 0.364 5.511 1.295 1.00 0.00 O ATOM 0 H GLY A 30 -0.087 2.294 0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.990 3.769 -0.672 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.487 4.609 -0.995 1.00 0.00 H new TER 446 GLY A 30