USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 172 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 166:sc= -0.0342 (180deg=-0.308) USER MOD Single : A 7 HIS : no HD1:sc= -0.0531 X(o=-0.053,f=-0.0021) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.112) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.237 -1.334 0.596 1.00 0.00 N ATOM 2 CA GLY A 1 -16.570 -1.603 -0.676 1.00 0.00 C ATOM 3 C GLY A 1 -15.356 -2.516 -0.528 1.00 0.00 C ATOM 4 O GLY A 1 -14.238 -2.072 -0.292 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.053 -0.710 0.435 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.563 -2.229 1.013 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.570 -0.871 1.247 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.281 -2.061 -1.364 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.257 -0.660 -1.123 1.00 0.00 H new ATOM 10 N ILE A 2 -15.653 -3.819 -0.688 1.00 0.00 N ATOM 11 CA ILE A 2 -14.575 -4.794 -0.568 1.00 0.00 C ATOM 12 C ILE A 2 -13.708 -4.799 -1.837 1.00 0.00 C ATOM 13 O ILE A 2 -13.081 -5.794 -2.180 1.00 0.00 O ATOM 14 CB ILE A 2 -15.168 -6.180 -0.324 1.00 0.00 C ATOM 15 CG1 ILE A 2 -14.065 -7.168 0.065 1.00 0.00 C ATOM 16 CG2 ILE A 2 -15.912 -6.673 -1.565 1.00 0.00 C ATOM 17 CD1 ILE A 2 -14.631 -8.395 0.779 1.00 0.00 C ATOM 0 H ILE A 2 -16.578 -4.198 -0.889 1.00 0.00 H new ATOM 0 HA ILE A 2 -13.940 -4.521 0.275 1.00 0.00 H new ATOM 0 HB ILE A 2 -15.881 -6.111 0.498 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -13.527 -7.483 -0.829 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -13.343 -6.671 0.713 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -16.327 -7.662 -1.371 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -16.719 -5.981 -1.804 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -15.221 -6.728 -2.406 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -13.817 -9.072 1.039 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -15.147 -8.082 1.687 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -15.333 -8.907 0.121 1.00 0.00 H new ATOM 29 N GLY A 3 -13.716 -3.626 -2.506 1.00 0.00 N ATOM 30 CA GLY A 3 -12.923 -3.509 -3.718 1.00 0.00 C ATOM 31 C GLY A 3 -11.941 -2.347 -3.623 1.00 0.00 C ATOM 32 O GLY A 3 -10.761 -2.467 -3.933 1.00 0.00 O ATOM 0 H GLY A 3 -14.239 -2.793 -2.235 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.377 -4.437 -3.890 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -13.582 -3.363 -4.574 1.00 0.00 H new ATOM 36 N LYS A 4 -12.512 -1.216 -3.170 1.00 0.00 N ATOM 37 CA LYS A 4 -11.686 -0.030 -3.022 1.00 0.00 C ATOM 38 C LYS A 4 -10.685 -0.239 -1.884 1.00 0.00 C ATOM 39 O LYS A 4 -9.511 0.092 -1.987 1.00 0.00 O ATOM 40 CB LYS A 4 -12.574 1.181 -2.738 1.00 0.00 C ATOM 41 CG LYS A 4 -13.061 1.199 -1.287 1.00 0.00 C ATOM 42 CD LYS A 4 -14.103 2.294 -1.057 1.00 0.00 C ATOM 43 CE LYS A 4 -14.538 2.357 0.407 1.00 0.00 C ATOM 44 NZ LYS A 4 -13.426 2.645 1.304 1.00 0.00 N ATOM 0 H LYS A 4 -13.494 -1.109 -2.914 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.134 0.149 -3.945 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -12.019 2.096 -2.947 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -13.432 1.168 -3.410 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -13.490 0.229 -1.034 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -12.213 1.356 -0.620 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -13.691 3.258 -1.357 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -14.972 2.108 -1.688 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -15.303 3.124 0.523 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.993 1.408 0.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.794 2.911 2.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.826 1.800 1.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.863 3.429 0.918 1.00 0.00 H new ATOM 58 N PHE A 5 -11.234 -0.813 -0.795 1.00 0.00 N ATOM 59 CA PHE A 5 -10.387 -1.067 0.357 1.00 0.00 C ATOM 60 C PHE A 5 -9.153 -1.855 -0.081 1.00 0.00 C ATOM 61 O PHE A 5 -8.023 -1.539 0.269 1.00 0.00 O ATOM 62 CB PHE A 5 -11.175 -1.852 1.406 1.00 0.00 C ATOM 63 CG PHE A 5 -11.324 -1.072 2.680 1.00 0.00 C ATOM 64 CD1 PHE A 5 -10.209 -0.406 3.247 1.00 0.00 C ATOM 65 CD2 PHE A 5 -12.579 -0.998 3.332 1.00 0.00 C ATOM 66 CE1 PHE A 5 -10.349 0.325 4.449 1.00 0.00 C ATOM 67 CE2 PHE A 5 -12.719 -0.267 4.533 1.00 0.00 C ATOM 68 CZ PHE A 5 -11.604 0.394 5.092 1.00 0.00 C ATOM 0 H PHE A 5 -12.210 -1.093 -0.700 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.065 -0.121 0.793 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -12.161 -2.099 1.012 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.669 -2.795 1.613 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.247 -0.457 2.758 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -13.434 -1.503 2.909 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.495 0.831 4.876 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -13.680 -0.214 5.024 1.00 0.00 H new ATOM 0 HZ PHE A 5 -11.711 0.952 6.011 1.00 0.00 H new ATOM 78 N LEU A 6 -9.455 -2.900 -0.869 1.00 0.00 N ATOM 79 CA LEU A 6 -8.375 -3.740 -1.359 1.00 0.00 C ATOM 80 C LEU A 6 -7.404 -2.904 -2.199 1.00 0.00 C ATOM 81 O LEU A 6 -6.191 -3.047 -2.117 1.00 0.00 O ATOM 82 CB LEU A 6 -8.957 -4.880 -2.193 1.00 0.00 C ATOM 83 CG LEU A 6 -9.728 -5.883 -1.332 1.00 0.00 C ATOM 84 CD1 LEU A 6 -10.882 -5.198 -0.601 1.00 0.00 C ATOM 85 CD2 LEU A 6 -10.257 -7.025 -2.198 1.00 0.00 C ATOM 0 H LEU A 6 -10.394 -3.167 -1.164 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.828 -4.161 -0.515 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.621 -4.470 -2.955 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.151 -5.395 -2.716 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.044 -6.290 -0.587 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.415 -5.931 0.004 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.489 -4.412 0.044 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -11.566 -4.762 -1.329 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.804 -7.732 -1.574 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.924 -6.624 -2.961 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.422 -7.535 -2.678 1.00 0.00 H new ATOM 97 N HIS A 7 -8.025 -2.025 -3.007 1.00 0.00 N ATOM 98 CA HIS A 7 -7.219 -1.172 -3.862 1.00 0.00 C ATOM 99 C HIS A 7 -6.226 -0.377 -3.014 1.00 0.00 C ATOM 100 O HIS A 7 -5.046 -0.271 -3.328 1.00 0.00 O ATOM 101 CB HIS A 7 -8.132 -0.225 -4.638 1.00 0.00 C ATOM 102 CG HIS A 7 -7.313 0.568 -5.628 1.00 0.00 C ATOM 103 ND1 HIS A 7 -7.380 1.912 -5.757 1.00 0.00 N ATOM 104 CD2 HIS A 7 -6.374 0.086 -6.559 1.00 0.00 C ATOM 105 CE1 HIS A 7 -6.515 2.245 -6.730 1.00 0.00 C ATOM 106 NE2 HIS A 7 -5.896 1.161 -7.230 1.00 0.00 N ATOM 0 H HIS A 7 -9.035 -1.898 -3.078 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.660 -1.786 -4.568 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -8.903 -0.792 -5.160 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.643 0.449 -3.950 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.089 -0.945 -6.710 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.339 3.256 -7.068 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -5.198 1.150 -7.974 1.00 0.00 H new ATOM 114 N SER A 8 -6.787 0.168 -1.923 1.00 0.00 N ATOM 115 CA SER A 8 -5.953 0.954 -1.030 1.00 0.00 C ATOM 116 C SER A 8 -4.859 0.072 -0.435 1.00 0.00 C ATOM 117 O SER A 8 -3.689 0.433 -0.391 1.00 0.00 O ATOM 118 CB SER A 8 -6.813 1.556 0.078 1.00 0.00 C ATOM 119 OG SER A 8 -6.025 2.315 0.960 1.00 0.00 O ATOM 0 H SER A 8 -7.767 0.081 -1.654 1.00 0.00 H new ATOM 0 HA SER A 8 -5.483 1.763 -1.590 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.589 2.185 -0.358 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.318 0.761 0.626 1.00 0.00 H new ATOM 0 HG SER A 8 -6.593 2.694 1.663 1.00 0.00 H new ATOM 125 N ALA A 9 -5.322 -1.104 0.014 1.00 0.00 N ATOM 126 CA ALA A 9 -4.386 -2.039 0.605 1.00 0.00 C ATOM 127 C ALA A 9 -3.116 -2.108 -0.245 1.00 0.00 C ATOM 128 O ALA A 9 -1.999 -2.110 0.258 1.00 0.00 O ATOM 129 CB ALA A 9 -5.042 -3.412 0.696 1.00 0.00 C ATOM 0 H ALA A 9 -6.294 -1.411 -0.022 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.113 -1.706 1.606 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.343 -4.121 1.140 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.936 -3.348 1.316 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.317 -3.751 -0.303 1.00 0.00 H new ATOM 135 N LYS A 10 -3.370 -2.162 -1.565 1.00 0.00 N ATOM 136 CA LYS A 10 -2.248 -2.232 -2.484 1.00 0.00 C ATOM 137 C LYS A 10 -1.414 -0.960 -2.375 1.00 0.00 C ATOM 138 O LYS A 10 -0.295 -0.961 -1.879 1.00 0.00 O ATOM 139 CB LYS A 10 -2.759 -2.416 -3.910 1.00 0.00 C ATOM 140 CG LYS A 10 -1.636 -2.235 -4.932 1.00 0.00 C ATOM 141 CD LYS A 10 -2.088 -2.622 -6.340 1.00 0.00 C ATOM 142 CE LYS A 10 -2.337 -4.126 -6.458 1.00 0.00 C ATOM 143 NZ LYS A 10 -2.733 -4.517 -7.804 1.00 0.00 N ATOM 0 H LYS A 10 -4.296 -2.158 -1.992 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.620 -3.085 -2.226 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.194 -3.410 -4.017 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.554 -1.697 -4.109 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.304 -1.197 -4.928 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.779 -2.845 -4.644 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.000 -2.081 -6.591 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.329 -2.321 -7.062 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.432 -4.665 -6.177 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.115 -4.420 -5.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.891 -5.545 -7.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.611 -4.024 -8.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.981 -4.262 -8.475 1.00 0.00 H new ATOM 157 N LYS A 11 -2.035 0.120 -2.877 1.00 0.00 N ATOM 158 CA LYS A 11 -1.348 1.401 -2.836 1.00 0.00 C ATOM 159 C LYS A 11 -0.636 1.562 -1.494 1.00 0.00 C ATOM 160 O LYS A 11 0.586 1.539 -1.403 1.00 0.00 O ATOM 161 CB LYS A 11 -2.352 2.533 -3.045 1.00 0.00 C ATOM 162 CG LYS A 11 -2.451 2.929 -4.518 1.00 0.00 C ATOM 163 CD LYS A 11 -2.434 4.448 -4.692 1.00 0.00 C ATOM 164 CE LYS A 11 -2.238 4.842 -6.156 1.00 0.00 C ATOM 165 NZ LYS A 11 -3.387 4.495 -6.985 1.00 0.00 N ATOM 0 H LYS A 11 -2.966 0.128 -3.295 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.606 1.439 -3.634 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.332 2.222 -2.684 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.054 3.399 -2.454 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.621 2.489 -5.071 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.368 2.523 -4.944 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.370 4.868 -4.323 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.633 4.875 -4.089 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.059 5.915 -6.219 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.349 4.347 -6.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.205 4.782 -7.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.544 3.468 -6.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.232 4.987 -6.631 1.00 0.00 H new ATOM 179 N PHE A 12 -1.484 1.724 -0.463 1.00 0.00 N ATOM 180 CA PHE A 12 -0.929 1.885 0.872 1.00 0.00 C ATOM 181 C PHE A 12 0.222 0.895 1.075 1.00 0.00 C ATOM 182 O PHE A 12 1.253 1.213 1.654 1.00 0.00 O ATOM 183 CB PHE A 12 -2.026 1.653 1.913 1.00 0.00 C ATOM 184 CG PHE A 12 -2.298 2.899 2.707 1.00 0.00 C ATOM 185 CD1 PHE A 12 -1.485 3.232 3.818 1.00 0.00 C ATOM 186 CD2 PHE A 12 -3.369 3.757 2.351 1.00 0.00 C ATOM 187 CE1 PHE A 12 -1.739 4.406 4.563 1.00 0.00 C ATOM 188 CE2 PHE A 12 -3.622 4.931 3.096 1.00 0.00 C ATOM 189 CZ PHE A 12 -2.807 5.255 4.202 1.00 0.00 C ATOM 0 H PHE A 12 -2.502 1.745 -0.529 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.542 2.897 0.989 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.940 1.330 1.415 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.728 0.849 2.585 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.666 2.585 4.097 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.995 3.512 1.506 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.115 4.654 5.409 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.439 5.580 2.819 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.001 6.152 4.772 1.00 0.00 H new ATOM 199 N GLY A 13 -0.028 -0.321 0.555 1.00 0.00 N ATOM 200 CA GLY A 13 0.989 -1.350 0.676 1.00 0.00 C ATOM 201 C GLY A 13 2.322 -0.894 0.091 1.00 0.00 C ATOM 202 O GLY A 13 3.365 -0.964 0.727 1.00 0.00 O ATOM 0 H GLY A 13 -0.884 -0.595 0.073 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.122 -1.609 1.726 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.656 -2.253 0.164 1.00 0.00 H new ATOM 206 N LYS A 14 2.210 -0.418 -1.163 1.00 0.00 N ATOM 207 CA LYS A 14 3.407 0.051 -1.840 1.00 0.00 C ATOM 208 C LYS A 14 4.111 1.089 -0.970 1.00 0.00 C ATOM 209 O LYS A 14 5.313 1.037 -0.742 1.00 0.00 O ATOM 210 CB LYS A 14 3.026 0.651 -3.191 1.00 0.00 C ATOM 211 CG LYS A 14 4.249 1.188 -3.935 1.00 0.00 C ATOM 212 CD LYS A 14 5.350 0.134 -4.042 1.00 0.00 C ATOM 213 CE LYS A 14 6.467 0.579 -4.986 1.00 0.00 C ATOM 214 NZ LYS A 14 7.040 1.864 -4.604 1.00 0.00 N ATOM 0 H LYS A 14 1.343 -0.353 -1.697 1.00 0.00 H new ATOM 0 HA LYS A 14 4.088 -0.783 -2.008 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.533 -0.107 -3.800 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.308 1.457 -3.042 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.955 1.511 -4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.634 2.066 -3.417 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.765 -0.061 -3.053 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.923 -0.803 -4.399 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.252 -0.177 -4.997 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.076 0.646 -6.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.907 2.035 -5.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.353 2.621 -4.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.269 1.854 -3.590 1.00 0.00 H new ATOM 228 N ALA A 15 3.275 2.030 -0.503 1.00 0.00 N ATOM 229 CA ALA A 15 3.816 3.081 0.343 1.00 0.00 C ATOM 230 C ALA A 15 4.567 2.464 1.528 1.00 0.00 C ATOM 231 O ALA A 15 5.589 2.969 1.976 1.00 0.00 O ATOM 232 CB ALA A 15 2.680 3.974 0.838 1.00 0.00 C ATOM 0 H ALA A 15 2.273 2.079 -0.689 1.00 0.00 H new ATOM 0 HA ALA A 15 4.516 3.686 -0.233 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.086 4.762 1.472 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.171 4.422 -0.015 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.971 3.377 1.411 1.00 0.00 H new ATOM 238 N PHE A 16 3.990 1.342 2.000 1.00 0.00 N ATOM 239 CA PHE A 16 4.606 0.662 3.125 1.00 0.00 C ATOM 240 C PHE A 16 5.953 0.076 2.699 1.00 0.00 C ATOM 241 O PHE A 16 6.958 0.192 3.390 1.00 0.00 O ATOM 242 CB PHE A 16 3.675 -0.442 3.622 1.00 0.00 C ATOM 243 CG PHE A 16 4.153 -1.008 4.926 1.00 0.00 C ATOM 244 CD1 PHE A 16 5.308 -1.826 4.972 1.00 0.00 C ATOM 245 CD2 PHE A 16 3.451 -0.732 6.125 1.00 0.00 C ATOM 246 CE1 PHE A 16 5.756 -2.361 6.202 1.00 0.00 C ATOM 247 CE2 PHE A 16 3.899 -1.267 7.354 1.00 0.00 C ATOM 248 CZ PHE A 16 5.051 -2.081 7.392 1.00 0.00 C ATOM 0 H PHE A 16 3.140 0.914 1.633 1.00 0.00 H new ATOM 0 HA PHE A 16 4.776 1.371 3.935 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.667 -0.045 3.743 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.618 -1.236 2.877 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.850 -2.042 4.063 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.569 -0.109 6.100 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.638 -2.984 6.231 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.359 -1.053 8.265 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.393 -2.490 8.331 1.00 0.00 H new ATOM 258 N VAL A 17 5.898 -0.558 1.514 1.00 0.00 N ATOM 259 CA VAL A 17 7.113 -1.161 0.990 1.00 0.00 C ATOM 260 C VAL A 17 8.222 -0.111 0.916 1.00 0.00 C ATOM 261 O VAL A 17 9.374 -0.364 1.246 1.00 0.00 O ATOM 262 CB VAL A 17 6.841 -1.743 -0.396 1.00 0.00 C ATOM 263 CG1 VAL A 17 8.121 -2.331 -0.988 1.00 0.00 C ATOM 264 CG2 VAL A 17 5.752 -2.815 -0.321 1.00 0.00 C ATOM 0 H VAL A 17 5.065 -0.659 0.934 1.00 0.00 H new ATOM 0 HA VAL A 17 7.434 -1.964 1.653 1.00 0.00 H new ATOM 0 HB VAL A 17 6.494 -0.939 -1.045 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.910 -2.742 -1.975 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.875 -1.549 -1.074 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.492 -3.123 -0.338 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.570 -3.219 -1.317 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.076 -3.617 0.343 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.833 -2.374 0.065 1.00 0.00 H new ATOM 274 N GLY A 18 7.794 1.078 0.458 1.00 0.00 N ATOM 275 CA GLY A 18 8.752 2.167 0.336 1.00 0.00 C ATOM 276 C GLY A 18 9.328 2.588 1.689 1.00 0.00 C ATOM 277 O GLY A 18 10.468 3.023 1.795 1.00 0.00 O ATOM 0 H GLY A 18 6.837 1.295 0.181 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.565 1.861 -0.323 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.267 3.024 -0.132 1.00 0.00 H new ATOM 281 N GLU A 19 8.465 2.431 2.712 1.00 0.00 N ATOM 282 CA GLU A 19 8.900 2.803 4.047 1.00 0.00 C ATOM 283 C GLU A 19 9.997 1.848 4.518 1.00 0.00 C ATOM 284 O GLU A 19 11.003 2.251 5.089 1.00 0.00 O ATOM 285 CB GLU A 19 7.708 2.762 5.001 1.00 0.00 C ATOM 286 CG GLU A 19 8.084 3.279 6.389 1.00 0.00 C ATOM 287 CD GLU A 19 8.646 4.697 6.281 1.00 0.00 C ATOM 288 OE1 GLU A 19 7.959 5.561 5.740 1.00 0.00 O ATOM 289 OE2 GLU A 19 9.766 4.921 6.739 1.00 0.00 O ATOM 0 H GLU A 19 7.515 2.068 2.637 1.00 0.00 H new ATOM 0 HA GLU A 19 9.304 3.815 4.032 1.00 0.00 H new ATOM 0 HB2 GLU A 19 6.895 3.364 4.595 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.339 1.739 5.080 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.208 3.274 7.038 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.822 2.619 6.845 1.00 0.00 H new ATOM 296 N ILE A 20 9.730 0.558 4.241 1.00 0.00 N ATOM 297 CA ILE A 20 10.698 -0.450 4.637 1.00 0.00 C ATOM 298 C ILE A 20 11.985 -0.268 3.832 1.00 0.00 C ATOM 299 O ILE A 20 13.089 -0.288 4.363 1.00 0.00 O ATOM 300 CB ILE A 20 10.112 -1.841 4.399 1.00 0.00 C ATOM 301 CG1 ILE A 20 8.921 -2.086 5.328 1.00 0.00 C ATOM 302 CG2 ILE A 20 11.179 -2.916 4.607 1.00 0.00 C ATOM 303 CD1 ILE A 20 9.342 -2.104 6.798 1.00 0.00 C ATOM 0 H ILE A 20 8.894 0.213 3.769 1.00 0.00 H new ATOM 0 HA ILE A 20 10.929 -0.342 5.697 1.00 0.00 H new ATOM 0 HB ILE A 20 9.764 -1.895 3.367 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.173 -1.308 5.173 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.450 -3.035 5.073 1.00 0.00 H new ATOM 0 HG21 ILE A 20 10.743 -3.900 4.433 1.00 0.00 H new ATOM 0 HG22 ILE A 20 12.000 -2.754 3.908 1.00 0.00 H new ATOM 0 HG23 ILE A 20 11.556 -2.862 5.628 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.468 -2.281 7.425 1.00 0.00 H new ATOM 0 HD12 ILE A 20 10.070 -2.899 6.958 1.00 0.00 H new ATOM 0 HD13 ILE A 20 9.789 -1.145 7.060 1.00 0.00 H new ATOM 315 N MET A 21 11.763 -0.088 2.519 1.00 0.00 N ATOM 316 CA MET A 21 12.905 0.100 1.641 1.00 0.00 C ATOM 317 C MET A 21 13.751 1.269 2.145 1.00 0.00 C ATOM 318 O MET A 21 14.972 1.201 2.220 1.00 0.00 O ATOM 319 CB MET A 21 12.416 0.363 0.218 1.00 0.00 C ATOM 320 CG MET A 21 13.582 0.510 -0.758 1.00 0.00 C ATOM 321 SD MET A 21 12.985 0.706 -2.447 1.00 0.00 S ATOM 322 CE MET A 21 13.909 -0.635 -3.216 1.00 0.00 C ATOM 0 H MET A 21 10.848 -0.070 2.069 1.00 0.00 H new ATOM 0 HA MET A 21 13.521 -0.799 1.638 1.00 0.00 H new ATOM 0 HB2 MET A 21 11.772 -0.456 -0.104 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.811 1.269 0.202 1.00 0.00 H new ATOM 0 HG2 MET A 21 14.188 1.372 -0.480 1.00 0.00 H new ATOM 0 HG3 MET A 21 14.227 -0.367 -0.695 1.00 0.00 H new ATOM 0 HE1 MET A 21 13.672 -0.677 -4.279 1.00 0.00 H new ATOM 0 HE2 MET A 21 14.977 -0.460 -3.089 1.00 0.00 H new ATOM 0 HE3 MET A 21 13.638 -1.580 -2.746 1.00 0.00 H new