USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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 7 SER OG : rot -17:sc= 0.154 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 164:sc= 2.3 (180deg=2) USER MOD Single : A 21 THR OG1 : rot -140:sc= 0.00238 USER MOD Single : A 22 LYS NZ :NH3+ 150:sc= -0.159 (180deg=-1.13) USER MOD Single : A 23 LYS NZ :NH3+ -173:sc= 2.16 (180deg=1.91) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 3.214 2.710 -2.171 1.00 0.00 N ATOM 22 CA LEU A 2 2.922 2.304 -3.534 1.00 0.00 C ATOM 23 C LEU A 2 1.706 3.028 -4.125 1.00 0.00 C ATOM 24 O LEU A 2 0.680 2.387 -4.366 1.00 0.00 O ATOM 25 CB LEU A 2 2.695 0.772 -3.606 1.00 0.00 C ATOM 26 CG LEU A 2 3.882 -0.087 -3.120 1.00 0.00 C ATOM 27 CD1 LEU A 2 3.496 -1.574 -3.127 1.00 0.00 C ATOM 28 CD2 LEU A 2 5.150 0.130 -3.961 1.00 0.00 C ATOM 0 HA LEU A 2 3.791 2.582 -4.131 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.817 0.522 -3.011 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.468 0.502 -4.637 1.00 0.00 H new ATOM 0 HG LEU A 2 4.111 0.230 -2.103 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.341 -2.171 -2.782 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.645 -1.732 -2.464 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.228 -1.876 -4.140 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.954 -0.498 -3.576 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.948 -0.135 -4.999 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.449 1.177 -3.905 1.00 0.00 H new ATOM 40 N PRO A 3 1.726 4.333 -4.437 1.00 0.00 N ATOM 41 CA PRO A 3 0.559 5.065 -4.944 1.00 0.00 C ATOM 42 C PRO A 3 0.211 4.678 -6.372 1.00 0.00 C ATOM 43 O PRO A 3 -0.803 5.132 -6.900 1.00 0.00 O ATOM 44 CB PRO A 3 0.998 6.536 -4.856 1.00 0.00 C ATOM 45 CG PRO A 3 2.516 6.485 -5.043 1.00 0.00 C ATOM 46 CD PRO A 3 2.892 5.210 -4.289 1.00 0.00 C ATOM 0 HA PRO A 3 -0.345 4.849 -4.374 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.522 7.141 -5.627 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.729 6.975 -3.895 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.795 6.433 -6.095 1.00 0.00 H new ATOM 0 HG3 PRO A 3 3.007 7.364 -4.626 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.788 4.752 -4.708 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.101 5.417 -3.240 1.00 0.00 H new ATOM 54 N ILE A 4 1.041 3.833 -7.009 1.00 0.00 N ATOM 55 CA ILE A 4 0.880 3.277 -8.339 1.00 0.00 C ATOM 56 C ILE A 4 -0.409 2.477 -8.457 1.00 0.00 C ATOM 57 O ILE A 4 -1.143 2.588 -9.435 1.00 0.00 O ATOM 58 CB ILE A 4 2.088 2.403 -8.693 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.411 3.200 -8.538 1.00 0.00 C ATOM 60 CG2 ILE A 4 1.936 1.855 -10.131 1.00 0.00 C ATOM 61 CD1 ILE A 4 4.669 2.335 -8.695 1.00 0.00 C ATOM 0 H ILE A 4 1.899 3.505 -6.565 1.00 0.00 H new ATOM 0 HA ILE A 4 0.819 4.105 -9.046 1.00 0.00 H new ATOM 0 HB ILE A 4 2.128 1.561 -8.002 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.434 3.998 -9.280 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.427 3.675 -7.557 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.798 1.234 -10.377 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.027 1.257 -10.198 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.876 2.687 -10.833 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.556 2.957 -8.575 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.669 1.552 -7.936 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.677 1.880 -9.686 1.00 0.00 H new ATOM 73 N LEU A 5 -0.760 1.676 -7.428 1.00 0.00 N ATOM 74 CA LEU A 5 -2.006 0.927 -7.404 1.00 0.00 C ATOM 75 C LEU A 5 -3.222 1.843 -7.408 1.00 0.00 C ATOM 76 O LEU A 5 -4.168 1.638 -8.162 1.00 0.00 O ATOM 77 CB LEU A 5 -2.096 -0.020 -6.174 1.00 0.00 C ATOM 78 CG LEU A 5 -1.180 -1.272 -6.190 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.386 -2.142 -7.441 1.00 0.00 C ATOM 80 CD2 LEU A 5 0.309 -0.956 -5.985 1.00 0.00 C ATOM 0 H LEU A 5 -0.180 1.540 -6.600 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.006 0.328 -8.315 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.864 0.560 -5.281 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.129 -0.355 -6.077 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.497 -1.851 -5.323 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.720 -3.003 -7.399 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.420 -2.485 -7.480 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.165 -1.555 -8.333 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.884 -1.882 -6.009 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.653 -0.294 -6.780 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.448 -0.467 -5.021 1.00 0.00 H new ATOM 92 N ALA A 6 -3.200 2.922 -6.599 1.00 0.00 N ATOM 93 CA ALA A 6 -4.249 3.920 -6.560 1.00 0.00 C ATOM 94 C ALA A 6 -4.401 4.702 -7.863 1.00 0.00 C ATOM 95 O ALA A 6 -5.509 4.931 -8.352 1.00 0.00 O ATOM 96 CB ALA A 6 -3.980 4.887 -5.391 1.00 0.00 C ATOM 0 H ALA A 6 -2.435 3.113 -5.951 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.190 3.389 -6.417 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.766 5.642 -5.355 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.968 4.330 -4.454 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.016 5.374 -5.536 1.00 0.00 H new ATOM 102 N SER A 7 -3.280 5.125 -8.487 1.00 0.00 N ATOM 103 CA SER A 7 -3.314 5.816 -9.769 1.00 0.00 C ATOM 104 C SER A 7 -3.812 4.948 -10.913 1.00 0.00 C ATOM 105 O SER A 7 -4.679 5.371 -11.682 1.00 0.00 O ATOM 106 CB SER A 7 -1.964 6.502 -10.132 1.00 0.00 C ATOM 107 OG SER A 7 -0.921 5.565 -10.394 1.00 0.00 O ATOM 0 H SER A 7 -2.341 4.993 -8.111 1.00 0.00 H new ATOM 0 HA SER A 7 -4.050 6.608 -9.631 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.107 7.134 -11.008 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.662 7.155 -9.314 1.00 0.00 H new ATOM 0 HG SER A 7 -1.171 4.688 -10.035 1.00 0.00 H new ATOM 113 N LEU A 8 -3.329 3.692 -11.021 1.00 0.00 N ATOM 114 CA LEU A 8 -3.814 2.728 -11.990 1.00 0.00 C ATOM 115 C LEU A 8 -5.255 2.307 -11.760 1.00 0.00 C ATOM 116 O LEU A 8 -6.051 2.315 -12.693 1.00 0.00 O ATOM 117 CB LEU A 8 -2.924 1.463 -12.044 1.00 0.00 C ATOM 118 CG LEU A 8 -1.504 1.700 -12.604 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.674 0.415 -12.475 1.00 0.00 C ATOM 120 CD2 LEU A 8 -1.514 2.171 -14.068 1.00 0.00 C ATOM 0 H LEU A 8 -2.584 3.330 -10.425 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.766 3.251 -12.945 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.840 1.051 -11.039 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.421 0.711 -12.656 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.054 2.499 -12.014 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.327 0.587 -12.871 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.605 0.131 -11.425 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.154 -0.386 -13.037 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.490 2.322 -14.409 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.996 1.416 -14.690 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.064 3.109 -14.145 1.00 0.00 H new ATOM 132 N ALA A 9 -5.676 1.980 -10.523 1.00 0.00 N ATOM 133 CA ALA A 9 -7.047 1.578 -10.258 1.00 0.00 C ATOM 134 C ALA A 9 -8.061 2.673 -10.563 1.00 0.00 C ATOM 135 O ALA A 9 -9.061 2.452 -11.241 1.00 0.00 O ATOM 136 CB ALA A 9 -7.191 1.137 -8.789 1.00 0.00 C ATOM 0 H ALA A 9 -5.076 1.990 -9.698 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.263 0.746 -10.928 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.222 0.837 -8.598 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.526 0.295 -8.595 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.927 1.966 -8.133 1.00 0.00 H new ATOM 142 N ALA A 10 -7.785 3.917 -10.134 1.00 0.00 N ATOM 143 CA ALA A 10 -8.643 5.044 -10.415 1.00 0.00 C ATOM 144 C ALA A 10 -8.742 5.428 -11.891 1.00 0.00 C ATOM 145 O ALA A 10 -9.807 5.796 -12.377 1.00 0.00 O ATOM 146 CB ALA A 10 -8.178 6.248 -9.573 1.00 0.00 C ATOM 0 H ALA A 10 -6.958 4.152 -9.585 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.653 4.738 -10.142 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.820 7.105 -9.778 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.236 5.996 -8.514 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.148 6.496 -9.831 1.00 0.00 H new ATOM 152 N LYS A 11 -7.628 5.392 -12.653 1.00 0.00 N ATOM 153 CA LYS A 11 -7.630 5.923 -14.011 1.00 0.00 C ATOM 154 C LYS A 11 -7.682 4.822 -15.068 1.00 0.00 C ATOM 155 O LYS A 11 -7.947 5.090 -16.243 1.00 0.00 O ATOM 156 CB LYS A 11 -6.386 6.832 -14.247 1.00 0.00 C ATOM 157 CG LYS A 11 -6.482 8.274 -13.682 1.00 0.00 C ATOM 158 CD LYS A 11 -6.644 8.381 -12.150 1.00 0.00 C ATOM 159 CE LYS A 11 -6.576 9.812 -11.600 1.00 0.00 C ATOM 160 NZ LYS A 11 -6.859 9.821 -10.143 1.00 0.00 N ATOM 0 H LYS A 11 -6.735 5.005 -12.347 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.537 6.518 -14.115 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.516 6.346 -13.804 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.204 6.894 -15.320 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.585 8.820 -13.973 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.327 8.775 -14.155 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.601 7.942 -11.867 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.866 7.785 -11.673 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.589 10.234 -11.788 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.296 10.443 -12.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.809 10.796 -9.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.811 9.438 -9.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.156 9.235 -9.649 1.00 0.00 H new ATOM 174 N PHE A 12 -7.455 3.546 -14.706 1.00 0.00 N ATOM 175 CA PHE A 12 -7.520 2.426 -15.631 1.00 0.00 C ATOM 176 C PHE A 12 -8.477 1.338 -15.175 1.00 0.00 C ATOM 177 O PHE A 12 -8.712 0.406 -15.933 1.00 0.00 O ATOM 178 CB PHE A 12 -6.123 1.788 -15.893 1.00 0.00 C ATOM 179 CG PHE A 12 -5.286 2.652 -16.796 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.643 3.804 -16.312 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.105 2.292 -18.142 1.00 0.00 C ATOM 182 CE1 PHE A 12 -3.863 4.599 -17.161 1.00 0.00 C ATOM 183 CE2 PHE A 12 -4.318 3.078 -18.995 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.703 4.237 -18.505 1.00 0.00 C ATOM 0 H PHE A 12 -7.220 3.273 -13.752 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.896 2.856 -16.559 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.605 1.641 -14.945 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.250 0.804 -16.344 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.752 4.079 -15.273 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.578 1.399 -18.524 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.386 5.490 -16.780 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.186 2.791 -20.028 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.106 4.851 -19.163 1.00 0.00 H new ATOM 194 N GLY A 13 -9.118 1.434 -13.990 1.00 0.00 N ATOM 195 CA GLY A 13 -10.160 0.501 -13.534 1.00 0.00 C ATOM 196 C GLY A 13 -11.284 0.170 -14.502 1.00 0.00 C ATOM 197 O GLY A 13 -11.478 -1.008 -14.805 1.00 0.00 O ATOM 0 H GLY A 13 -8.920 2.174 -13.317 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.674 -0.433 -13.252 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.607 0.913 -12.629 1.00 0.00 H new ATOM 201 N PRO A 14 -12.034 1.121 -15.065 1.00 0.00 N ATOM 202 CA PRO A 14 -13.051 0.819 -16.071 1.00 0.00 C ATOM 203 C PRO A 14 -12.439 0.326 -17.370 1.00 0.00 C ATOM 204 O PRO A 14 -13.077 -0.440 -18.088 1.00 0.00 O ATOM 205 CB PRO A 14 -13.829 2.138 -16.237 1.00 0.00 C ATOM 206 CG PRO A 14 -12.886 3.222 -15.701 1.00 0.00 C ATOM 207 CD PRO A 14 -12.139 2.500 -14.581 1.00 0.00 C ATOM 0 HA PRO A 14 -13.707 0.003 -15.767 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.084 2.317 -17.281 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -14.765 2.117 -15.679 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -12.206 3.584 -16.472 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.435 4.087 -15.329 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.157 2.939 -14.407 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.683 2.553 -13.638 1.00 0.00 H new ATOM 215 N LYS A 15 -11.197 0.739 -17.703 1.00 0.00 N ATOM 216 CA LYS A 15 -10.482 0.203 -18.848 1.00 0.00 C ATOM 217 C LYS A 15 -10.155 -1.275 -18.675 1.00 0.00 C ATOM 218 O LYS A 15 -10.310 -2.061 -19.601 1.00 0.00 O ATOM 219 CB LYS A 15 -9.165 0.961 -19.170 1.00 0.00 C ATOM 220 CG LYS A 15 -9.290 2.491 -19.290 1.00 0.00 C ATOM 221 CD LYS A 15 -8.129 3.067 -20.125 1.00 0.00 C ATOM 222 CE LYS A 15 -7.889 4.579 -20.005 1.00 0.00 C ATOM 223 NZ LYS A 15 -7.105 4.908 -18.794 1.00 0.00 N ATOM 0 H LYS A 15 -10.679 1.447 -17.182 1.00 0.00 H new ATOM 0 HA LYS A 15 -11.168 0.339 -19.684 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.437 0.734 -18.392 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.763 0.573 -20.106 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.242 2.748 -19.755 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.289 2.940 -18.297 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.213 2.551 -19.838 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.312 2.832 -21.173 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.362 4.936 -20.890 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.846 5.099 -19.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.730 5.875 -18.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.717 4.843 -17.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.316 4.237 -18.699 1.00 0.00 H new ATOM 237 N LEU A 16 -9.727 -1.686 -17.465 1.00 0.00 N ATOM 238 CA LEU A 16 -9.423 -3.056 -17.090 1.00 0.00 C ATOM 239 C LEU A 16 -10.632 -3.967 -17.209 1.00 0.00 C ATOM 240 O LEU A 16 -10.547 -5.053 -17.777 1.00 0.00 O ATOM 241 CB LEU A 16 -8.816 -3.070 -15.660 1.00 0.00 C ATOM 242 CG LEU A 16 -8.186 -4.392 -15.150 1.00 0.00 C ATOM 243 CD1 LEU A 16 -9.215 -5.401 -14.611 1.00 0.00 C ATOM 244 CD2 LEU A 16 -7.256 -5.054 -16.180 1.00 0.00 C ATOM 0 H LEU A 16 -9.581 -1.031 -16.696 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.688 -3.456 -17.788 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.050 -2.296 -15.615 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.601 -2.783 -14.961 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.572 -4.087 -14.303 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.700 -6.300 -14.273 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.757 -4.957 -13.776 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.918 -5.661 -15.402 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.847 -5.974 -15.763 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.820 -5.285 -17.084 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.441 -4.373 -16.425 1.00 0.00 H new ATOM 256 N PHE A 17 -11.818 -3.505 -16.760 1.00 0.00 N ATOM 257 CA PHE A 17 -13.076 -4.216 -16.939 1.00 0.00 C ATOM 258 C PHE A 17 -13.386 -4.468 -18.421 1.00 0.00 C ATOM 259 O PHE A 17 -13.704 -5.581 -18.836 1.00 0.00 O ATOM 260 CB PHE A 17 -14.206 -3.388 -16.266 1.00 0.00 C ATOM 261 CG PHE A 17 -15.519 -4.124 -16.253 1.00 0.00 C ATOM 262 CD1 PHE A 17 -15.752 -5.144 -15.317 1.00 0.00 C ATOM 263 CD2 PHE A 17 -16.522 -3.809 -17.185 1.00 0.00 C ATOM 264 CE1 PHE A 17 -16.969 -5.838 -15.309 1.00 0.00 C ATOM 265 CE2 PHE A 17 -17.739 -4.502 -17.182 1.00 0.00 C ATOM 266 CZ PHE A 17 -17.963 -5.516 -16.242 1.00 0.00 C ATOM 0 H PHE A 17 -11.917 -2.621 -16.261 1.00 0.00 H new ATOM 0 HA PHE A 17 -13.001 -5.197 -16.470 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -13.917 -3.146 -15.243 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.326 -2.443 -16.796 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -14.987 -5.396 -14.597 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -16.353 -3.026 -17.910 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -17.141 -6.620 -14.584 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -18.504 -4.255 -17.903 1.00 0.00 H new ATOM 0 HZ PHE A 17 -18.902 -6.050 -16.237 1.00 0.00 H new ATOM 276 N CYS A 18 -13.208 -3.438 -19.273 1.00 0.00 N ATOM 277 CA CYS A 18 -13.297 -3.571 -20.716 1.00 0.00 C ATOM 278 C CYS A 18 -12.249 -4.490 -21.336 1.00 0.00 C ATOM 279 O CYS A 18 -12.547 -5.218 -22.280 1.00 0.00 O ATOM 280 CB CYS A 18 -13.224 -2.193 -21.417 1.00 0.00 C ATOM 281 SG CYS A 18 -14.674 -1.164 -21.048 1.00 0.00 S ATOM 0 H CYS A 18 -12.998 -2.489 -18.963 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.269 -4.035 -20.881 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.320 -1.673 -21.100 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -13.147 -2.338 -22.495 1.00 0.00 H new ATOM 286 N LEU A 19 -10.994 -4.490 -20.844 1.00 0.00 N ATOM 287 CA LEU A 19 -9.943 -5.405 -21.274 1.00 0.00 C ATOM 288 C LEU A 19 -10.274 -6.867 -21.009 1.00 0.00 C ATOM 289 O LEU A 19 -10.052 -7.712 -21.872 1.00 0.00 O ATOM 290 CB LEU A 19 -8.569 -5.069 -20.638 1.00 0.00 C ATOM 291 CG LEU A 19 -7.911 -3.777 -21.172 1.00 0.00 C ATOM 292 CD1 LEU A 19 -6.698 -3.401 -20.308 1.00 0.00 C ATOM 293 CD2 LEU A 19 -7.482 -3.908 -22.642 1.00 0.00 C ATOM 0 H LEU A 19 -10.687 -3.837 -20.123 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.879 -5.262 -22.353 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.696 -4.977 -19.559 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.890 -5.904 -20.810 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.661 -2.988 -21.116 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.244 -2.489 -20.695 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.020 -3.237 -19.280 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.968 -4.210 -20.335 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.025 -2.975 -22.972 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.761 -4.720 -22.740 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.355 -4.122 -23.258 1.00 0.00 H new ATOM 305 N VAL A 20 -10.883 -7.191 -19.849 1.00 0.00 N ATOM 306 CA VAL A 20 -11.390 -8.525 -19.521 1.00 0.00 C ATOM 307 C VAL A 20 -12.438 -9.004 -20.526 1.00 0.00 C ATOM 308 O VAL A 20 -12.471 -10.167 -20.923 1.00 0.00 O ATOM 309 CB VAL A 20 -11.930 -8.573 -18.089 1.00 0.00 C ATOM 310 CG1 VAL A 20 -12.612 -9.920 -17.771 1.00 0.00 C ATOM 311 CG2 VAL A 20 -10.754 -8.365 -17.114 1.00 0.00 C ATOM 0 H VAL A 20 -11.035 -6.512 -19.103 1.00 0.00 H new ATOM 0 HA VAL A 20 -10.548 -9.214 -19.587 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.678 -7.788 -17.982 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -12.980 -9.908 -16.745 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -13.447 -10.075 -18.454 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -11.892 -10.729 -17.889 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -11.122 -8.396 -16.088 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -10.017 -9.155 -17.259 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -10.291 -7.397 -17.304 1.00 0.00 H new ATOM 321 N THR A 21 -13.298 -8.096 -21.032 1.00 0.00 N ATOM 322 CA THR A 21 -14.257 -8.415 -22.092 1.00 0.00 C ATOM 323 C THR A 21 -13.606 -8.607 -23.459 1.00 0.00 C ATOM 324 O THR A 21 -14.204 -9.175 -24.372 1.00 0.00 O ATOM 325 CB THR A 21 -15.320 -7.328 -22.288 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.611 -6.637 -21.084 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.642 -7.926 -22.788 1.00 0.00 C ATOM 0 H THR A 21 -13.342 -7.128 -20.714 1.00 0.00 H new ATOM 0 HA THR A 21 -14.707 -9.345 -21.744 1.00 0.00 H new ATOM 0 HB THR A 21 -14.900 -6.639 -23.021 1.00 0.00 H new ATOM 0 HG1 THR A 21 -16.575 -6.470 -21.028 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.376 -7.130 -22.917 1.00 0.00 H new ATOM 0 HG22 THR A 21 -16.477 -8.426 -23.742 1.00 0.00 H new ATOM 0 HG23 THR A 21 -17.014 -8.647 -22.060 1.00 0.00 H new ATOM 335 N LYS A 22 -12.355 -8.120 -23.626 1.00 0.00 N ATOM 336 CA LYS A 22 -11.642 -7.956 -24.885 1.00 0.00 C ATOM 337 C LYS A 22 -12.214 -6.799 -25.700 1.00 0.00 C ATOM 338 O LYS A 22 -12.454 -6.910 -26.901 1.00 0.00 O ATOM 339 CB LYS A 22 -11.551 -9.269 -25.708 1.00 0.00 C ATOM 340 CG LYS A 22 -10.395 -9.327 -26.721 1.00 0.00 C ATOM 341 CD LYS A 22 -10.572 -10.363 -27.855 1.00 0.00 C ATOM 342 CE LYS A 22 -10.787 -11.822 -27.425 1.00 0.00 C ATOM 343 NZ LYS A 22 -12.187 -12.049 -26.993 1.00 0.00 N ATOM 0 H LYS A 22 -11.795 -7.817 -22.829 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.614 -7.700 -24.630 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.450 -10.106 -25.017 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -12.490 -9.409 -26.244 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.273 -8.340 -27.167 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.473 -9.551 -26.185 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.422 -10.059 -28.465 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.690 -10.322 -28.494 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.546 -12.488 -28.253 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.107 -12.068 -26.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.456 -13.034 -27.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.269 -11.867 -25.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.819 -11.406 -27.511 1.00 0.00 H new ATOM 357 N LYS A 23 -12.459 -5.667 -25.005 1.00 0.00 N ATOM 358 CA LYS A 23 -13.072 -4.437 -25.475 1.00 0.00 C ATOM 359 C LYS A 23 -14.581 -4.541 -25.351 1.00 0.00 C ATOM 360 O LYS A 23 -15.248 -5.157 -26.179 1.00 0.00 O ATOM 361 CB LYS A 23 -12.615 -3.971 -26.891 1.00 0.00 C ATOM 362 CG LYS A 23 -12.826 -2.484 -27.250 1.00 0.00 C ATOM 363 CD LYS A 23 -14.258 -2.006 -27.586 1.00 0.00 C ATOM 364 CE LYS A 23 -14.923 -2.658 -28.815 1.00 0.00 C ATOM 365 NZ LYS A 23 -15.821 -3.764 -28.421 1.00 0.00 N ATOM 0 H LYS A 23 -12.206 -5.600 -24.019 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.711 -3.640 -24.825 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.553 -4.195 -26.993 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -13.141 -4.574 -27.631 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.464 -1.886 -26.414 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.190 -2.255 -28.105 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.892 -2.186 -26.718 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.231 -0.928 -27.743 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -15.489 -1.907 -29.365 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.154 -3.035 -29.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.159 -4.257 -29.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.303 -4.433 -27.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.634 -3.381 -27.897 1.00 0.00 H new ATOM 379 N CYS A 24 -15.175 -3.917 -24.315 1.00 0.00 N ATOM 380 CA CYS A 24 -16.612 -3.935 -24.083 1.00 0.00 C ATOM 381 C CYS A 24 -17.382 -2.963 -24.972 1.00 0.00 C ATOM 382 O CYS A 24 -17.268 -2.968 -26.205 1.00 0.00 O ATOM 383 CB CYS A 24 -16.926 -3.620 -22.595 1.00 0.00 C ATOM 384 SG CYS A 24 -16.227 -2.039 -22.014 1.00 0.00 S ATOM 0 H CYS A 24 -14.657 -3.385 -23.616 1.00 0.00 H new ATOM 0 HA CYS A 24 -16.943 -4.942 -24.338 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -18.007 -3.601 -22.458 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.540 -4.428 -21.973 1.00 0.00 H new