USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 Set 1.1: A 7 SER OG : rot 171:sc= 0.804 USER MOD Set 1.2: A 11 LYS NZ :NH3+ 151:sc= 0.897 (180deg=0) USER MOD Single : A 1 PHE N :NH3+ -164:sc= -0.0134 (180deg=-0.234) USER MOD Single : A 15 LYS NZ :NH3+ 154:sc= 1.23 (180deg=1.05) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -176:sc= 2.18 (180deg=2.1) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.710 -0.773 -2.557 1.00 0.00 N ATOM 2 CA PHE A 1 1.583 -0.505 -3.415 1.00 0.00 C ATOM 3 C PHE A 1 1.546 0.967 -3.755 1.00 0.00 C ATOM 4 O PHE A 1 1.318 1.359 -4.903 1.00 0.00 O ATOM 5 CB PHE A 1 0.249 -0.923 -2.745 1.00 0.00 C ATOM 6 CG PHE A 1 0.245 -2.401 -2.464 1.00 0.00 C ATOM 7 CD1 PHE A 1 0.159 -2.874 -1.144 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.331 -3.332 -3.514 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.165 -4.249 -0.875 1.00 0.00 C ATOM 10 CE2 PHE A 1 0.336 -4.708 -3.250 1.00 0.00 C ATOM 11 CZ PHE A 1 0.254 -5.166 -1.930 1.00 0.00 C ATOM 0 H1 PHE A 1 2.899 -1.796 -2.541 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.547 -0.272 -2.917 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.498 -0.445 -1.593 1.00 0.00 H new ATOM 0 HA PHE A 1 1.700 -1.093 -4.325 1.00 0.00 H new ATOM 0 HB2 PHE A 1 0.112 -0.369 -1.816 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -0.588 -0.667 -3.395 1.00 0.00 H new ATOM 0 HD1 PHE A 1 0.088 -2.170 -0.328 1.00 0.00 H new ATOM 0 HD2 PHE A 1 0.394 -2.983 -4.534 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.101 -4.601 0.144 1.00 0.00 H new ATOM 0 HE2 PHE A 1 0.403 -5.414 -4.064 1.00 0.00 H new ATOM 0 HZ PHE A 1 0.259 -6.226 -1.725 1.00 0.00 H new ATOM 21 N LEU A 2 1.812 1.808 -2.733 1.00 0.00 N ATOM 22 CA LEU A 2 1.883 3.258 -2.799 1.00 0.00 C ATOM 23 C LEU A 2 0.613 3.957 -3.326 1.00 0.00 C ATOM 24 O LEU A 2 -0.373 3.311 -3.689 1.00 0.00 O ATOM 25 CB LEU A 2 3.148 3.655 -3.621 1.00 0.00 C ATOM 26 CG LEU A 2 4.488 3.193 -3.008 1.00 0.00 C ATOM 27 CD1 LEU A 2 5.637 3.460 -3.993 1.00 0.00 C ATOM 28 CD2 LEU A 2 4.785 3.874 -1.663 1.00 0.00 C ATOM 0 H LEU A 2 1.991 1.459 -1.791 1.00 0.00 H new ATOM 0 HA LEU A 2 1.959 3.619 -1.774 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.059 3.236 -4.623 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.168 4.739 -3.729 1.00 0.00 H new ATOM 0 HG LEU A 2 4.402 2.123 -2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.578 3.131 -3.552 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.458 2.912 -4.918 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.691 4.527 -4.209 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.738 3.514 -1.275 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.836 4.954 -1.805 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.992 3.638 -0.953 1.00 0.00 H new ATOM 40 N PRO A 3 0.561 5.289 -3.439 1.00 0.00 N ATOM 41 CA PRO A 3 -0.492 5.966 -4.201 1.00 0.00 C ATOM 42 C PRO A 3 -0.423 5.683 -5.695 1.00 0.00 C ATOM 43 O PRO A 3 -1.302 6.123 -6.435 1.00 0.00 O ATOM 44 CB PRO A 3 -0.299 7.460 -3.872 1.00 0.00 C ATOM 45 CG PRO A 3 1.107 7.560 -3.269 1.00 0.00 C ATOM 46 CD PRO A 3 1.250 6.226 -2.546 1.00 0.00 C ATOM 0 HA PRO A 3 -1.484 5.608 -3.924 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.388 8.075 -4.767 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.055 7.809 -3.169 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.870 7.690 -4.037 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.196 8.404 -2.585 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.296 5.954 -2.405 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.792 6.252 -1.557 1.00 0.00 H new ATOM 54 N ILE A 4 0.594 4.939 -6.175 1.00 0.00 N ATOM 55 CA ILE A 4 0.706 4.465 -7.542 1.00 0.00 C ATOM 56 C ILE A 4 -0.466 3.573 -7.926 1.00 0.00 C ATOM 57 O ILE A 4 -1.088 3.789 -8.965 1.00 0.00 O ATOM 58 CB ILE A 4 2.027 3.727 -7.760 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.250 4.608 -7.388 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.140 3.217 -9.216 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.382 5.915 -8.183 1.00 0.00 C ATOM 0 H ILE A 4 1.379 4.650 -5.591 1.00 0.00 H new ATOM 0 HA ILE A 4 0.686 5.342 -8.189 1.00 0.00 H new ATOM 0 HB ILE A 4 2.031 2.866 -7.092 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.193 4.851 -6.327 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.157 4.021 -7.532 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.088 2.695 -9.346 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.318 2.533 -9.427 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.094 4.063 -9.902 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.267 6.457 -7.848 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.476 5.687 -9.245 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.497 6.530 -8.021 1.00 0.00 H new ATOM 73 N LEU A 5 -0.864 2.605 -7.068 1.00 0.00 N ATOM 74 CA LEU A 5 -2.039 1.776 -7.310 1.00 0.00 C ATOM 75 C LEU A 5 -3.342 2.563 -7.372 1.00 0.00 C ATOM 76 O LEU A 5 -4.158 2.358 -8.268 1.00 0.00 O ATOM 77 CB LEU A 5 -2.153 0.611 -6.292 1.00 0.00 C ATOM 78 CG LEU A 5 -1.715 -0.748 -6.882 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.206 -0.810 -7.158 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.143 -1.901 -5.962 1.00 0.00 C ATOM 0 H LEU A 5 -0.376 2.388 -6.199 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.883 1.352 -8.302 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.540 0.837 -5.419 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.184 0.536 -5.947 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.219 -0.854 -7.842 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.048 -1.786 -7.572 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.066 -0.032 -7.871 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.341 -0.657 -6.228 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.825 -2.849 -6.395 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.680 -1.776 -4.983 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.228 -1.897 -5.854 1.00 0.00 H new ATOM 92 N ALA A 6 -3.542 3.540 -6.463 1.00 0.00 N ATOM 93 CA ALA A 6 -4.678 4.446 -6.495 1.00 0.00 C ATOM 94 C ALA A 6 -4.722 5.297 -7.763 1.00 0.00 C ATOM 95 O ALA A 6 -5.758 5.463 -8.407 1.00 0.00 O ATOM 96 CB ALA A 6 -4.636 5.354 -5.250 1.00 0.00 C ATOM 0 H ALA A 6 -2.906 3.712 -5.685 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.584 3.839 -6.495 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.486 6.036 -5.268 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.683 4.740 -4.350 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.710 5.928 -5.250 1.00 0.00 H new ATOM 102 N SER A 7 -3.554 5.814 -8.195 1.00 0.00 N ATOM 103 CA SER A 7 -3.395 6.541 -9.446 1.00 0.00 C ATOM 104 C SER A 7 -3.729 5.693 -10.667 1.00 0.00 C ATOM 105 O SER A 7 -4.456 6.122 -11.563 1.00 0.00 O ATOM 106 CB SER A 7 -1.939 7.081 -9.575 1.00 0.00 C ATOM 107 OG SER A 7 -1.823 8.150 -10.523 1.00 0.00 O ATOM 0 H SER A 7 -2.686 5.730 -7.666 1.00 0.00 H new ATOM 0 HA SER A 7 -4.103 7.370 -9.417 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.598 7.428 -8.600 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.279 6.266 -9.872 1.00 0.00 H new ATOM 0 HG SER A 7 -0.929 8.547 -10.461 1.00 0.00 H new ATOM 113 N LEU A 8 -3.242 4.435 -10.720 1.00 0.00 N ATOM 114 CA LEU A 8 -3.583 3.470 -11.753 1.00 0.00 C ATOM 115 C LEU A 8 -5.061 3.114 -11.770 1.00 0.00 C ATOM 116 O LEU A 8 -5.678 3.085 -12.832 1.00 0.00 O ATOM 117 CB LEU A 8 -2.754 2.170 -11.605 1.00 0.00 C ATOM 118 CG LEU A 8 -1.248 2.328 -11.907 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.488 1.068 -11.468 1.00 0.00 C ATOM 120 CD2 LEU A 8 -0.978 2.615 -13.392 1.00 0.00 C ATOM 0 H LEU A 8 -2.590 4.068 -10.027 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.342 3.957 -12.698 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.869 1.795 -10.588 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.167 1.414 -12.272 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.892 3.188 -11.340 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.573 1.189 -11.685 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.624 0.915 -10.397 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.873 0.204 -12.009 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.095 2.718 -13.553 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.359 1.792 -13.997 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.479 3.539 -13.681 1.00 0.00 H new ATOM 132 N ALA A 9 -5.683 2.887 -10.597 1.00 0.00 N ATOM 133 CA ALA A 9 -7.101 2.617 -10.473 1.00 0.00 C ATOM 134 C ALA A 9 -7.985 3.756 -10.974 1.00 0.00 C ATOM 135 O ALA A 9 -8.926 3.537 -11.734 1.00 0.00 O ATOM 136 CB ALA A 9 -7.431 2.309 -9.000 1.00 0.00 C ATOM 0 H ALA A 9 -5.193 2.889 -9.703 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.318 1.758 -11.108 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.497 2.105 -8.901 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.863 1.437 -8.674 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.167 3.166 -8.381 1.00 0.00 H new ATOM 142 N ALA A 10 -7.665 5.017 -10.623 1.00 0.00 N ATOM 143 CA ALA A 10 -8.375 6.180 -11.122 1.00 0.00 C ATOM 144 C ALA A 10 -8.273 6.368 -12.637 1.00 0.00 C ATOM 145 O ALA A 10 -9.258 6.616 -13.334 1.00 0.00 O ATOM 146 CB ALA A 10 -7.831 7.431 -10.403 1.00 0.00 C ATOM 0 H ALA A 10 -6.903 5.243 -9.984 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.433 6.025 -10.912 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.354 8.316 -10.766 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.989 7.331 -9.329 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.765 7.532 -10.605 1.00 0.00 H new ATOM 152 N LYS A 11 -7.063 6.218 -13.212 1.00 0.00 N ATOM 153 CA LYS A 11 -6.881 6.276 -14.652 1.00 0.00 C ATOM 154 C LYS A 11 -7.498 5.106 -15.409 1.00 0.00 C ATOM 155 O LYS A 11 -8.148 5.303 -16.439 1.00 0.00 O ATOM 156 CB LYS A 11 -5.376 6.414 -15.007 1.00 0.00 C ATOM 157 CG LYS A 11 -4.903 7.878 -14.925 1.00 0.00 C ATOM 158 CD LYS A 11 -3.372 8.062 -14.898 1.00 0.00 C ATOM 159 CE LYS A 11 -2.791 7.630 -13.549 1.00 0.00 C ATOM 160 NZ LYS A 11 -1.406 8.096 -13.322 1.00 0.00 N ATOM 0 H LYS A 11 -6.203 6.056 -12.688 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.423 7.163 -14.980 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.784 5.802 -14.327 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.203 6.031 -16.013 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.305 8.424 -15.779 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.325 8.332 -14.029 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.918 7.477 -15.698 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.124 9.107 -15.087 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.428 8.010 -12.750 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.814 6.542 -13.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.244 8.221 -12.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.737 7.392 -13.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.261 9.003 -13.809 1.00 0.00 H new ATOM 174 N PHE A 12 -7.318 3.861 -14.934 1.00 0.00 N ATOM 175 CA PHE A 12 -7.581 2.687 -15.744 1.00 0.00 C ATOM 176 C PHE A 12 -8.653 1.754 -15.216 1.00 0.00 C ATOM 177 O PHE A 12 -9.071 0.878 -15.959 1.00 0.00 O ATOM 178 CB PHE A 12 -6.283 1.851 -15.911 1.00 0.00 C ATOM 179 CG PHE A 12 -5.205 2.670 -16.568 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.024 2.987 -15.875 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.361 3.127 -17.888 1.00 0.00 C ATOM 182 CE1 PHE A 12 -3.021 3.750 -16.485 1.00 0.00 C ATOM 183 CE2 PHE A 12 -4.362 3.895 -18.501 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.191 4.207 -17.798 1.00 0.00 C ATOM 0 H PHE A 12 -6.991 3.655 -13.990 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.947 3.093 -16.687 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.940 1.504 -14.936 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.490 0.965 -16.511 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.889 2.639 -14.862 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.260 2.884 -18.435 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.117 3.986 -15.943 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.495 4.246 -19.514 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.420 4.799 -18.268 1.00 0.00 H new ATOM 194 N GLY A 13 -9.175 1.899 -13.981 1.00 0.00 N ATOM 195 CA GLY A 13 -10.073 0.919 -13.341 1.00 0.00 C ATOM 196 C GLY A 13 -11.247 0.366 -14.135 1.00 0.00 C ATOM 197 O GLY A 13 -11.298 -0.844 -14.359 1.00 0.00 O ATOM 0 H GLY A 13 -8.982 2.710 -13.394 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.464 0.073 -13.023 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.474 1.381 -12.439 1.00 0.00 H new ATOM 201 N PRO A 14 -12.190 1.158 -14.642 1.00 0.00 N ATOM 202 CA PRO A 14 -13.325 0.612 -15.389 1.00 0.00 C ATOM 203 C PRO A 14 -12.906 0.259 -16.802 1.00 0.00 C ATOM 204 O PRO A 14 -13.569 -0.533 -17.467 1.00 0.00 O ATOM 205 CB PRO A 14 -14.370 1.744 -15.353 1.00 0.00 C ATOM 206 CG PRO A 14 -13.557 3.020 -15.103 1.00 0.00 C ATOM 207 CD PRO A 14 -12.433 2.530 -14.192 1.00 0.00 C ATOM 0 HA PRO A 14 -13.720 -0.312 -14.967 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.921 1.804 -16.292 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.103 1.581 -14.563 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -13.171 3.442 -16.031 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -14.157 3.795 -14.625 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.540 3.147 -14.291 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.727 2.561 -13.143 1.00 0.00 H new ATOM 215 N LYS A 15 -11.797 0.841 -17.291 1.00 0.00 N ATOM 216 CA LYS A 15 -11.214 0.519 -18.578 1.00 0.00 C ATOM 217 C LYS A 15 -10.609 -0.880 -18.565 1.00 0.00 C ATOM 218 O LYS A 15 -10.804 -1.664 -19.487 1.00 0.00 O ATOM 219 CB LYS A 15 -10.163 1.585 -18.990 1.00 0.00 C ATOM 220 CG LYS A 15 -10.686 3.031 -18.872 1.00 0.00 C ATOM 221 CD LYS A 15 -9.652 4.074 -19.335 1.00 0.00 C ATOM 222 CE LYS A 15 -10.118 5.537 -19.245 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.346 5.932 -17.837 1.00 0.00 N ATOM 0 H LYS A 15 -11.281 1.560 -16.783 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.008 0.530 -19.325 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.277 1.474 -18.364 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.852 1.401 -20.018 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -11.593 3.135 -19.467 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.960 3.231 -17.836 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.749 3.959 -18.736 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.379 3.859 -20.368 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.369 6.190 -19.694 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.037 5.666 -19.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.224 6.960 -17.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.312 5.670 -17.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.662 5.444 -17.224 1.00 0.00 H new ATOM 237 N LEU A 16 -9.910 -1.233 -17.468 1.00 0.00 N ATOM 238 CA LEU A 16 -9.352 -2.538 -17.170 1.00 0.00 C ATOM 239 C LEU A 16 -10.424 -3.604 -17.067 1.00 0.00 C ATOM 240 O LEU A 16 -10.299 -4.674 -17.654 1.00 0.00 O ATOM 241 CB LEU A 16 -8.509 -2.437 -15.871 1.00 0.00 C ATOM 242 CG LEU A 16 -7.564 -3.621 -15.563 1.00 0.00 C ATOM 243 CD1 LEU A 16 -6.404 -3.139 -14.676 1.00 0.00 C ATOM 244 CD2 LEU A 16 -8.262 -4.803 -14.871 1.00 0.00 C ATOM 0 H LEU A 16 -9.716 -0.559 -16.727 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.706 -2.845 -17.993 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.910 -1.528 -15.924 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.192 -2.319 -15.030 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.202 -3.982 -16.526 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.739 -3.975 -14.460 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.848 -2.359 -15.196 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.801 -2.741 -13.742 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.537 -5.596 -14.686 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.686 -4.471 -13.923 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.058 -5.181 -15.512 1.00 0.00 H new ATOM 256 N PHE A 17 -11.555 -3.299 -16.393 1.00 0.00 N ATOM 257 CA PHE A 17 -12.723 -4.167 -16.327 1.00 0.00 C ATOM 258 C PHE A 17 -13.284 -4.483 -17.718 1.00 0.00 C ATOM 259 O PHE A 17 -13.551 -5.630 -18.065 1.00 0.00 O ATOM 260 CB PHE A 17 -13.792 -3.483 -15.432 1.00 0.00 C ATOM 261 CG PHE A 17 -14.940 -4.401 -15.113 1.00 0.00 C ATOM 262 CD1 PHE A 17 -14.792 -5.412 -14.150 1.00 0.00 C ATOM 263 CD2 PHE A 17 -16.171 -4.261 -15.774 1.00 0.00 C ATOM 264 CE1 PHE A 17 -15.859 -6.269 -13.849 1.00 0.00 C ATOM 265 CE2 PHE A 17 -17.240 -5.116 -15.476 1.00 0.00 C ATOM 266 CZ PHE A 17 -17.084 -6.120 -14.512 1.00 0.00 C ATOM 0 H PHE A 17 -11.671 -2.427 -15.876 1.00 0.00 H new ATOM 0 HA PHE A 17 -12.432 -5.124 -15.893 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -13.327 -3.150 -14.504 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.170 -2.594 -15.936 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -13.849 -5.530 -13.637 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -16.295 -3.488 -16.518 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -15.737 -7.044 -13.106 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -18.183 -5.001 -15.989 1.00 0.00 H new ATOM 0 HZ PHE A 17 -17.908 -6.779 -14.280 1.00 0.00 H new ATOM 276 N CYS A 18 -13.390 -3.465 -18.594 1.00 0.00 N ATOM 277 CA CYS A 18 -13.711 -3.659 -19.998 1.00 0.00 C ATOM 278 C CYS A 18 -12.689 -4.467 -20.788 1.00 0.00 C ATOM 279 O CYS A 18 -13.057 -5.189 -21.714 1.00 0.00 O ATOM 280 CB CYS A 18 -13.940 -2.306 -20.718 1.00 0.00 C ATOM 281 SG CYS A 18 -15.582 -1.618 -20.355 1.00 0.00 S ATOM 0 H CYS A 18 -13.253 -2.488 -18.335 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.629 -4.247 -19.977 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -13.172 -1.596 -20.410 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -13.834 -2.444 -21.794 1.00 0.00 H new ATOM 286 N LEU A 19 -11.383 -4.368 -20.475 1.00 0.00 N ATOM 287 CA LEU A 19 -10.328 -5.110 -21.148 1.00 0.00 C ATOM 288 C LEU A 19 -10.333 -6.604 -20.855 1.00 0.00 C ATOM 289 O LEU A 19 -9.837 -7.380 -21.669 1.00 0.00 O ATOM 290 CB LEU A 19 -8.924 -4.530 -20.845 1.00 0.00 C ATOM 291 CG LEU A 19 -8.634 -3.176 -21.530 1.00 0.00 C ATOM 292 CD1 LEU A 19 -7.354 -2.551 -20.957 1.00 0.00 C ATOM 293 CD2 LEU A 19 -8.511 -3.310 -23.057 1.00 0.00 C ATOM 0 H LEU A 19 -11.038 -3.758 -19.734 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.550 -4.989 -22.208 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.819 -4.408 -19.767 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.170 -5.252 -21.159 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.483 -2.525 -21.324 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.163 -1.598 -21.449 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.476 -2.388 -19.886 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.513 -3.223 -21.128 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.307 -2.332 -23.493 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.695 -3.992 -23.298 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.443 -3.701 -23.464 1.00 0.00 H new ATOM 305 N VAL A 20 -10.966 -7.061 -19.750 1.00 0.00 N ATOM 306 CA VAL A 20 -11.160 -8.478 -19.437 1.00 0.00 C ATOM 307 C VAL A 20 -11.925 -9.202 -20.543 1.00 0.00 C ATOM 308 O VAL A 20 -11.591 -10.312 -20.951 1.00 0.00 O ATOM 309 CB VAL A 20 -11.880 -8.671 -18.100 1.00 0.00 C ATOM 310 CG1 VAL A 20 -12.056 -10.170 -17.773 1.00 0.00 C ATOM 311 CG2 VAL A 20 -11.062 -8.002 -16.979 1.00 0.00 C ATOM 0 H VAL A 20 -11.359 -6.437 -19.045 1.00 0.00 H new ATOM 0 HA VAL A 20 -10.164 -8.915 -19.360 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.867 -8.215 -18.173 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -12.570 -10.276 -16.818 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.644 -10.647 -18.557 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -11.078 -10.647 -17.713 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -11.572 -8.138 -16.026 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -10.073 -8.457 -16.929 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -10.961 -6.937 -17.188 1.00 0.00 H new ATOM 321 N THR A 21 -12.940 -8.538 -21.128 1.00 0.00 N ATOM 322 CA THR A 21 -13.755 -9.084 -22.212 1.00 0.00 C ATOM 323 C THR A 21 -13.157 -8.754 -23.577 1.00 0.00 C ATOM 324 O THR A 21 -13.836 -8.788 -24.600 1.00 0.00 O ATOM 325 CB THR A 21 -15.199 -8.567 -22.189 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.628 -8.340 -20.854 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.160 -9.618 -22.766 1.00 0.00 C ATOM 0 H THR A 21 -13.215 -7.595 -20.852 1.00 0.00 H new ATOM 0 HA THR A 21 -13.764 -10.162 -22.052 1.00 0.00 H new ATOM 0 HB THR A 21 -15.214 -7.648 -22.775 1.00 0.00 H new ATOM 0 HG1 THR A 21 -16.550 -8.009 -20.859 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.179 -9.232 -22.741 1.00 0.00 H new ATOM 0 HG22 THR A 21 -15.881 -9.839 -23.796 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.102 -10.529 -22.171 1.00 0.00 H new ATOM 335 N LYS A 22 -11.855 -8.392 -23.622 1.00 0.00 N ATOM 336 CA LYS A 22 -11.112 -7.969 -24.803 1.00 0.00 C ATOM 337 C LYS A 22 -11.625 -6.645 -25.372 1.00 0.00 C ATOM 338 O LYS A 22 -11.718 -6.447 -26.582 1.00 0.00 O ATOM 339 CB LYS A 22 -11.023 -9.082 -25.889 1.00 0.00 C ATOM 340 CG LYS A 22 -9.840 -8.923 -26.865 1.00 0.00 C ATOM 341 CD LYS A 22 -10.065 -9.607 -28.229 1.00 0.00 C ATOM 342 CE LYS A 22 -10.219 -11.130 -28.162 1.00 0.00 C ATOM 343 NZ LYS A 22 -10.409 -11.677 -29.527 1.00 0.00 N ATOM 0 H LYS A 22 -11.274 -8.391 -22.783 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.091 -7.789 -24.467 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.943 -10.050 -25.395 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.951 -9.091 -26.460 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.655 -7.861 -27.027 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.943 -9.337 -26.405 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.958 -9.185 -28.689 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.226 -9.368 -28.883 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.336 -11.574 -27.702 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.071 -11.391 -27.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.513 -12.711 -29.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.264 -11.264 -29.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.583 -11.441 -30.114 1.00 0.00 H new ATOM 357 N LYS A 23 -11.967 -5.709 -24.460 1.00 0.00 N ATOM 358 CA LYS A 23 -12.533 -4.397 -24.723 1.00 0.00 C ATOM 359 C LYS A 23 -14.031 -4.516 -24.946 1.00 0.00 C ATOM 360 O LYS A 23 -14.492 -4.831 -26.041 1.00 0.00 O ATOM 361 CB LYS A 23 -11.814 -3.588 -25.845 1.00 0.00 C ATOM 362 CG LYS A 23 -12.006 -2.056 -25.845 1.00 0.00 C ATOM 363 CD LYS A 23 -13.360 -1.490 -26.332 1.00 0.00 C ATOM 364 CE LYS A 23 -13.735 -1.787 -27.799 1.00 0.00 C ATOM 365 NZ LYS A 23 -14.673 -2.924 -27.900 1.00 0.00 N ATOM 0 H LYS A 23 -11.841 -5.875 -23.461 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.357 -3.795 -23.831 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.746 -3.794 -25.778 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.153 -3.971 -26.808 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.843 -1.700 -24.828 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.221 -1.622 -26.465 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.147 -1.886 -25.690 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.349 -0.409 -26.193 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.186 -0.901 -28.246 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.832 -2.007 -28.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.851 -3.139 -28.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.260 -3.757 -27.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.570 -2.677 -27.435 1.00 0.00 H new ATOM 379 N CYS A 24 -14.848 -4.233 -23.913 1.00 0.00 N ATOM 380 CA CYS A 24 -16.300 -4.273 -24.004 1.00 0.00 C ATOM 381 C CYS A 24 -16.914 -3.081 -24.741 1.00 0.00 C ATOM 382 O CYS A 24 -16.541 -2.730 -25.868 1.00 0.00 O ATOM 383 CB CYS A 24 -16.935 -4.376 -22.589 1.00 0.00 C ATOM 384 SG CYS A 24 -16.610 -2.938 -21.510 1.00 0.00 S ATOM 0 H CYS A 24 -14.505 -3.969 -22.989 1.00 0.00 H new ATOM 0 HA CYS A 24 -16.525 -5.162 -24.594 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -18.013 -4.499 -22.696 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.559 -5.274 -22.100 1.00 0.00 H new TER 389 CYS A 24