USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 143 hydrogens (22 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 ABA HB2 : A 1 ABA CB : A 5 CYS SG :(H bumps) USER MOD NoAdj-H: A 2 DBU H2 : A 2 DBU N : A 1 ABA C :(H bumps) USER MOD NoAdj-H: A 2 DBU H : A 2 DBU N : A 1 ABA C :(H bumps) USER MOD NoAdj-H: A 7 DBU H2 : A 7 DBU N : A 6 PHE C :(H bumps) USER MOD NoAdj-H: A 7 DBU H : A 7 DBU N : A 6 PHE C :(H bumps) USER MOD NoAdj-H: A 17 DAL HB1 : A 17 DAL CB : A 21 CYS SG :(H bumps) USER MOD NoAdj-H: A 17 DAL H2 : A 17 DAL N : A 16 PHE C :(H bumps) USER MOD NoAdj-H: A 17 DAL H : A 17 DAL N : A 16 PHE C :(H bumps) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 4.946 -5.427 -3.103 1.00 0.00 N HETATM 2 CA ABA A 1 4.540 -4.023 -2.814 1.00 0.00 C HETATM 3 C ABA A 1 5.508 -3.066 -3.500 1.00 0.00 C HETATM 4 O ABA A 1 6.626 -3.443 -3.850 1.00 0.00 O HETATM 5 CB ABA A 1 4.562 -3.789 -1.303 1.00 0.00 C HETATM 6 CG ABA A 1 3.218 -4.203 -0.699 1.00 0.00 C HETATM 0 HN2 ABA A 1 4.406 -6.203 -2.720 1.00 0.00 H new HETATM 0 HG3 ABA A 1 3.039 -5.260 -0.899 1.00 0.00 H new HETATM 0 HG2 ABA A 1 2.420 -3.609 -1.145 1.00 0.00 H new HETATM 0 HG1 ABA A 1 3.236 -4.035 0.378 1.00 0.00 H new HETATM 0 HB3 ABA A 1 4.759 -2.738 -1.091 1.00 0.00 H new HETATM 0 HA ABA A 1 3.532 -3.846 -3.190 1.00 0.00 H new HETATM 0 H ABA A 1 5.764 -5.612 -3.683 1.00 0.00 H new HETATM 15 N DBU A 2 5.071 -1.826 -3.686 1.00 0.00 N HETATM 16 CA DBU A 2 5.882 -0.856 -4.307 1.00 0.00 C HETATM 17 CB DBU A 2 6.148 -0.676 -5.670 1.00 0.00 C HETATM 18 CG DBU A 2 5.583 -1.533 -6.776 1.00 0.00 C HETATM 19 C DBU A 2 6.493 0.051 -3.266 1.00 0.00 C HETATM 20 O DBU A 2 7.445 -0.321 -2.582 1.00 0.00 O HETATM 0 HG3 DBU A 2 5.895 -2.567 -6.631 1.00 0.00 H new HETATM 0 HG2 DBU A 2 4.495 -1.477 -6.760 1.00 0.00 H new HETATM 0 HG1 DBU A 2 5.951 -1.175 -7.738 1.00 0.00 H new HETATM 0 HB DBU A 2 6.811 0.142 -5.952 1.00 0.00 H new ATOM 26 N PRO A 3 5.970 1.238 -3.128 1.00 0.00 N ATOM 27 CA PRO A 3 6.475 2.233 -2.139 1.00 0.00 C ATOM 28 C PRO A 3 6.241 1.787 -0.696 1.00 0.00 C ATOM 29 O PRO A 3 6.920 2.249 0.221 1.00 0.00 O ATOM 30 CB PRO A 3 5.683 3.506 -2.453 1.00 0.00 C ATOM 31 CG PRO A 3 4.455 3.046 -3.170 1.00 0.00 C ATOM 32 CD PRO A 3 4.833 1.759 -3.900 1.00 0.00 C ATOM 0 HA PRO A 3 7.553 2.370 -2.220 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.426 4.044 -1.540 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.266 4.188 -3.071 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.640 2.868 -2.468 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.110 3.804 -3.874 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.004 1.051 -3.918 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.109 1.953 -4.936 1.00 0.00 H new ATOM 40 N ALA A 4 5.279 0.890 -0.503 1.00 0.00 N ATOM 41 CA ALA A 4 4.973 0.397 0.836 1.00 0.00 C ATOM 42 C ALA A 4 5.888 -0.767 1.203 1.00 0.00 C ATOM 43 O ALA A 4 6.182 -0.990 2.378 1.00 0.00 O ATOM 44 CB ALA A 4 3.513 -0.056 0.905 1.00 0.00 C ATOM 0 H ALA A 4 4.704 0.494 -1.246 1.00 0.00 H new ATOM 0 HA ALA A 4 5.136 1.208 1.546 1.00 0.00 H new ATOM 0 HB1 ALA A 4 3.293 -0.423 1.908 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.860 0.786 0.675 1.00 0.00 H new ATOM 0 HB3 ALA A 4 3.345 -0.854 0.182 1.00 0.00 H new ATOM 50 N CYS A 5 6.345 -1.497 0.191 1.00 0.00 N ATOM 51 CA CYS A 5 7.238 -2.627 0.421 1.00 0.00 C ATOM 52 C CYS A 5 8.659 -2.140 0.659 1.00 0.00 C ATOM 53 O CYS A 5 9.456 -2.816 1.310 1.00 0.00 O ATOM 54 CB CYS A 5 7.217 -3.579 -0.775 1.00 0.00 C ATOM 55 SG CYS A 5 5.881 -4.781 -0.564 1.00 0.00 S ATOM 0 H CYS A 5 6.114 -1.329 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 5 6.890 -3.160 1.306 1.00 0.00 H new ATOM 0 HB2 CYS A 5 7.073 -3.018 -1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.174 -4.094 -0.861 1.00 0.00 H new ATOM 60 N PHE A 6 8.977 -0.969 0.118 1.00 0.00 N ATOM 61 CA PHE A 6 10.314 -0.418 0.274 1.00 0.00 C ATOM 62 C PHE A 6 10.666 -0.268 1.751 1.00 0.00 C ATOM 63 O PHE A 6 11.735 -0.697 2.175 1.00 0.00 O ATOM 64 CB PHE A 6 10.402 0.951 -0.419 1.00 0.00 C ATOM 65 CG PHE A 6 11.480 1.783 0.238 1.00 0.00 C ATOM 66 CD1 PHE A 6 12.647 1.170 0.704 1.00 0.00 C ATOM 67 CD2 PHE A 6 11.306 3.163 0.397 1.00 0.00 C ATOM 68 CE1 PHE A 6 13.639 1.928 1.327 1.00 0.00 C ATOM 69 CE2 PHE A 6 12.301 3.927 1.019 1.00 0.00 C ATOM 70 CZ PHE A 6 13.468 3.309 1.485 1.00 0.00 C ATOM 0 H PHE A 6 8.336 -0.391 -0.425 1.00 0.00 H new ATOM 0 HA PHE A 6 11.024 -1.104 -0.187 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.624 0.820 -1.478 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.443 1.465 -0.355 1.00 0.00 H new ATOM 0 HD1 PHE A 6 12.781 0.105 0.581 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.404 3.638 0.040 1.00 0.00 H new ATOM 0 HE1 PHE A 6 14.538 1.450 1.687 1.00 0.00 H new ATOM 0 HE2 PHE A 6 12.169 4.992 1.139 1.00 0.00 H new ATOM 0 HZ PHE A 6 14.236 3.897 1.966 1.00 0.00 H new HETATM 80 N DBU A 7 9.770 0.341 2.522 1.00 0.00 N HETATM 81 CA DBU A 7 10.020 0.527 3.899 1.00 0.00 C HETATM 82 CB DBU A 7 9.635 -0.285 4.971 1.00 0.00 C HETATM 83 CG DBU A 7 8.847 -1.566 4.841 1.00 0.00 C HETATM 84 C DBU A 7 10.812 1.797 4.143 1.00 0.00 C HETATM 85 O DBU A 7 11.986 1.914 3.795 1.00 0.00 O HETATM 0 HG3 DBU A 7 7.884 -1.355 4.375 1.00 0.00 H new HETATM 0 HG2 DBU A 7 9.402 -2.273 4.224 1.00 0.00 H new HETATM 0 HG1 DBU A 7 8.685 -1.996 5.830 1.00 0.00 H new HETATM 0 HB DBU A 7 9.925 0.030 5.973 1.00 0.00 H new ATOM 91 N ILE A 8 10.149 2.773 4.752 1.00 0.00 N ATOM 92 CA ILE A 8 10.790 4.053 5.047 1.00 0.00 C ATOM 93 C ILE A 8 11.914 3.884 6.067 1.00 0.00 C ATOM 94 O ILE A 8 12.995 4.453 5.913 1.00 0.00 O ATOM 95 CB ILE A 8 9.758 5.039 5.596 1.00 0.00 C ATOM 96 CG1 ILE A 8 8.748 5.396 4.500 1.00 0.00 C ATOM 97 CG2 ILE A 8 10.466 6.310 6.068 1.00 0.00 C ATOM 98 CD1 ILE A 8 9.469 6.091 3.343 1.00 0.00 C ATOM 0 H ILE A 8 9.176 2.706 5.050 1.00 0.00 H new ATOM 0 HA ILE A 8 11.214 4.437 4.119 1.00 0.00 H new ATOM 0 HB ILE A 8 9.234 4.580 6.434 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.250 4.494 4.142 1.00 0.00 H new ATOM 0 HG13 ILE A 8 7.974 6.049 4.904 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.730 7.013 6.459 1.00 0.00 H new ATOM 0 HG22 ILE A 8 11.180 6.059 6.852 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.993 6.766 5.230 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.749 6.344 2.565 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.946 7.002 3.706 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.227 5.423 2.933 1.00 0.00 H new ATOM 110 N GLY A 9 11.649 3.107 7.111 1.00 0.00 N ATOM 111 CA GLY A 9 12.644 2.881 8.154 1.00 0.00 C ATOM 112 C GLY A 9 13.773 1.994 7.649 1.00 0.00 C ATOM 113 O GLY A 9 14.639 2.441 6.898 1.00 0.00 O ATOM 0 H GLY A 9 10.761 2.626 7.258 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.049 3.836 8.488 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.170 2.416 9.019 1.00 0.00 H new ATOM 117 N LEU A 10 13.753 0.734 8.065 1.00 0.00 N ATOM 118 CA LEU A 10 14.779 -0.212 7.645 1.00 0.00 C ATOM 119 C LEU A 10 14.707 -0.426 6.140 1.00 0.00 C ATOM 120 O LEU A 10 15.715 -0.682 5.490 1.00 0.00 O ATOM 121 CB LEU A 10 14.602 -1.550 8.379 1.00 0.00 C ATOM 122 CG LEU A 10 13.774 -2.519 7.527 1.00 0.00 C ATOM 123 CD1 LEU A 10 14.642 -3.093 6.404 1.00 0.00 C ATOM 124 CD2 LEU A 10 13.265 -3.661 8.409 1.00 0.00 C ATOM 0 H LEU A 10 13.044 0.346 8.687 1.00 0.00 H new ATOM 0 HA LEU A 10 15.757 0.197 7.897 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.577 -1.986 8.594 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.109 -1.385 9.337 1.00 0.00 H new ATOM 0 HG LEU A 10 12.929 -1.985 7.092 1.00 0.00 H new ATOM 0 HD11 LEU A 10 14.049 -3.781 5.801 1.00 0.00 H new ATOM 0 HD12 LEU A 10 15.007 -2.281 5.775 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.489 -3.626 6.835 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.676 -4.352 7.806 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.113 -4.191 8.843 1.00 0.00 H new ATOM 0 HD23 LEU A 10 12.643 -3.255 9.207 1.00 0.00 H new ATOM 136 N GLY A 11 13.501 -0.333 5.599 1.00 0.00 N ATOM 137 CA GLY A 11 13.295 -0.527 4.173 1.00 0.00 C ATOM 138 C GLY A 11 14.453 0.043 3.356 1.00 0.00 C ATOM 139 O GLY A 11 14.689 -0.381 2.225 1.00 0.00 O ATOM 0 H GLY A 11 12.653 -0.125 6.125 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.188 -1.591 3.961 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.364 -0.047 3.870 1.00 0.00 H new ATOM 143 N VAL A 12 15.177 0.996 3.934 1.00 0.00 N ATOM 144 CA VAL A 12 16.312 1.604 3.245 1.00 0.00 C ATOM 145 C VAL A 12 17.383 0.557 2.976 1.00 0.00 C ATOM 146 O VAL A 12 18.027 0.565 1.931 1.00 0.00 O ATOM 147 CB VAL A 12 16.905 2.727 4.096 1.00 0.00 C ATOM 148 CG1 VAL A 12 17.887 2.133 5.108 1.00 0.00 C ATOM 149 CG2 VAL A 12 17.646 3.717 3.193 1.00 0.00 C ATOM 0 H VAL A 12 15.001 1.362 4.870 1.00 0.00 H new ATOM 0 HA VAL A 12 15.962 2.015 2.298 1.00 0.00 H new ATOM 0 HB VAL A 12 16.103 3.244 4.623 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.311 2.932 5.716 1.00 0.00 H new ATOM 0 HG12 VAL A 12 17.363 1.426 5.752 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.687 1.616 4.578 1.00 0.00 H new ATOM 0 HG21 VAL A 12 18.069 4.517 3.800 1.00 0.00 H new ATOM 0 HG22 VAL A 12 18.448 3.199 2.666 1.00 0.00 H new ATOM 0 HG23 VAL A 12 16.950 4.140 2.469 1.00 0.00 H new ATOM 159 N GLY A 13 17.575 -0.343 3.929 1.00 0.00 N ATOM 160 CA GLY A 13 18.576 -1.384 3.776 1.00 0.00 C ATOM 161 C GLY A 13 18.360 -2.148 2.476 1.00 0.00 C ATOM 162 O GLY A 13 19.271 -2.260 1.665 1.00 0.00 O ATOM 0 H GLY A 13 17.056 -0.373 4.807 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.572 -0.942 3.783 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.526 -2.071 4.621 1.00 0.00 H new ATOM 166 N ALA A 14 17.152 -2.659 2.269 1.00 0.00 N ATOM 167 CA ALA A 14 16.853 -3.396 1.045 1.00 0.00 C ATOM 168 C ALA A 14 16.907 -2.464 -0.162 1.00 0.00 C ATOM 169 O ALA A 14 17.442 -2.816 -1.214 1.00 0.00 O ATOM 170 CB ALA A 14 15.463 -4.031 1.140 1.00 0.00 C ATOM 0 H ALA A 14 16.373 -2.579 2.922 1.00 0.00 H new ATOM 0 HA ALA A 14 17.600 -4.180 0.922 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.250 -4.578 0.222 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.433 -4.717 1.987 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.715 -3.250 1.279 1.00 0.00 H new ATOM 176 N LEU A 15 16.351 -1.271 0.009 1.00 0.00 N ATOM 177 CA LEU A 15 16.331 -0.274 -1.057 1.00 0.00 C ATOM 178 C LEU A 15 17.737 0.187 -1.405 1.00 0.00 C ATOM 179 O LEU A 15 18.216 -0.019 -2.520 1.00 0.00 O ATOM 180 CB LEU A 15 15.510 0.927 -0.590 1.00 0.00 C ATOM 181 CG LEU A 15 15.753 2.112 -1.517 1.00 0.00 C ATOM 182 CD1 LEU A 15 15.162 1.804 -2.887 1.00 0.00 C ATOM 183 CD2 LEU A 15 15.084 3.360 -0.940 1.00 0.00 C ATOM 0 H LEU A 15 15.907 -0.969 0.876 1.00 0.00 H new ATOM 0 HA LEU A 15 15.888 -0.722 -1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 15 14.450 0.673 -0.580 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.784 1.191 0.432 1.00 0.00 H new ATOM 0 HG LEU A 15 16.824 2.290 -1.611 1.00 0.00 H new ATOM 0 HD11 LEU A 15 15.333 2.648 -3.555 1.00 0.00 H new ATOM 0 HD12 LEU A 15 15.639 0.914 -3.297 1.00 0.00 H new ATOM 0 HD13 LEU A 15 14.091 1.629 -2.790 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.259 4.206 -1.604 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.012 3.188 -0.846 1.00 0.00 H new ATOM 0 HD23 LEU A 15 15.504 3.577 0.042 1.00 0.00 H new ATOM 195 N PHE A 16 18.387 0.815 -0.440 1.00 0.00 N ATOM 196 CA PHE A 16 19.737 1.317 -0.634 1.00 0.00 C ATOM 197 C PHE A 16 20.748 0.176 -0.611 1.00 0.00 C ATOM 198 O PHE A 16 21.819 0.278 -1.209 1.00 0.00 O ATOM 199 CB PHE A 16 20.070 2.326 0.464 1.00 0.00 C ATOM 200 CG PHE A 16 20.014 3.726 -0.101 1.00 0.00 C ATOM 201 CD1 PHE A 16 18.780 4.305 -0.423 1.00 0.00 C ATOM 202 CD2 PHE A 16 21.197 4.446 -0.299 1.00 0.00 C ATOM 203 CE1 PHE A 16 18.730 5.605 -0.943 1.00 0.00 C ATOM 204 CE2 PHE A 16 21.148 5.745 -0.820 1.00 0.00 C ATOM 205 CZ PHE A 16 19.914 6.325 -1.141 1.00 0.00 C ATOM 0 H PHE A 16 18.001 0.990 0.488 1.00 0.00 H new ATOM 0 HA PHE A 16 19.791 1.804 -1.608 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.364 2.227 1.289 1.00 0.00 H new ATOM 0 HB3 PHE A 16 21.062 2.125 0.868 1.00 0.00 H new ATOM 0 HD1 PHE A 16 17.867 3.749 -0.270 1.00 0.00 H new ATOM 0 HD2 PHE A 16 22.148 4.000 -0.050 1.00 0.00 H new ATOM 0 HE1 PHE A 16 17.778 6.051 -1.191 1.00 0.00 H new ATOM 0 HE2 PHE A 16 22.062 6.300 -0.974 1.00 0.00 H new ATOM 0 HZ PHE A 16 19.876 7.327 -1.541 1.00 0.00 H new HETATM 215 N DAL A 17 20.409 -0.904 0.088 1.00 0.00 N HETATM 216 CA DAL A 17 21.310 -2.049 0.183 1.00 0.00 C HETATM 217 CB DAL A 17 22.541 -1.643 0.997 1.00 0.00 C HETATM 218 C DAL A 17 21.694 -2.542 -1.211 1.00 0.00 C HETATM 219 O DAL A 17 22.752 -3.132 -1.412 1.00 0.00 O HETATM 0 HB3 DAL A 17 23.048 -0.815 0.502 1.00 0.00 H new HETATM 0 HB2 DAL A 17 22.231 -1.334 1.995 1.00 0.00 H new HETATM 0 HA DAL A 17 20.811 -2.875 0.690 1.00 0.00 H new ATOM 224 N ALA A 18 20.792 -2.322 -2.163 1.00 0.00 N ATOM 225 CA ALA A 18 21.000 -2.763 -3.539 1.00 0.00 C ATOM 226 C ALA A 18 22.117 -1.982 -4.236 1.00 0.00 C ATOM 227 O ALA A 18 22.895 -2.554 -5.000 1.00 0.00 O ATOM 228 CB ALA A 18 19.700 -2.599 -4.328 1.00 0.00 C ATOM 0 H ALA A 18 19.907 -1.839 -2.006 1.00 0.00 H new ATOM 0 HA ALA A 18 21.299 -3.811 -3.506 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.854 -2.928 -5.356 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.917 -3.201 -3.868 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.401 -1.551 -4.324 1.00 0.00 H new ATOM 234 N LYS A 19 22.187 -0.678 -3.984 1.00 0.00 N ATOM 235 CA LYS A 19 23.210 0.155 -4.608 1.00 0.00 C ATOM 236 C LYS A 19 24.331 0.424 -3.621 1.00 0.00 C ATOM 237 O LYS A 19 25.428 0.840 -3.990 1.00 0.00 O ATOM 238 CB LYS A 19 22.595 1.478 -5.077 1.00 0.00 C ATOM 239 CG LYS A 19 21.863 2.155 -3.914 1.00 0.00 C ATOM 240 CD LYS A 19 20.354 2.149 -4.182 1.00 0.00 C ATOM 241 CE LYS A 19 19.733 3.423 -3.602 1.00 0.00 C ATOM 242 NZ LYS A 19 18.283 3.470 -3.944 1.00 0.00 N1+ ATOM 0 H LYS A 19 21.554 -0.179 -3.358 1.00 0.00 H new ATOM 0 HA LYS A 19 23.617 -0.371 -5.472 1.00 0.00 H new ATOM 0 HB2 LYS A 19 23.375 2.136 -5.459 1.00 0.00 H new ATOM 0 HB3 LYS A 19 21.901 1.296 -5.898 1.00 0.00 H new ATOM 0 HG2 LYS A 19 22.079 1.633 -2.982 1.00 0.00 H new ATOM 0 HG3 LYS A 19 22.217 3.179 -3.795 1.00 0.00 H new ATOM 0 HD2 LYS A 19 20.163 2.093 -5.254 1.00 0.00 H new ATOM 0 HD3 LYS A 19 19.896 1.269 -3.730 1.00 0.00 H new ATOM 0 HE2 LYS A 19 19.863 3.444 -2.520 1.00 0.00 H new ATOM 0 HE3 LYS A 19 20.240 4.302 -4.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 17.861 4.335 -3.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 18.170 3.469 -4.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 17.805 2.638 -3.543 1.00 0.00 H new ATOM 256 N PHE A 20 24.024 0.181 -2.362 1.00 0.00 N ATOM 257 CA PHE A 20 24.969 0.385 -1.283 1.00 0.00 C ATOM 258 C PHE A 20 25.073 -0.881 -0.458 1.00 0.00 C ATOM 259 O PHE A 20 24.383 -1.857 -0.725 1.00 0.00 O ATOM 260 CB PHE A 20 24.519 1.544 -0.393 1.00 0.00 C ATOM 261 CG PHE A 20 24.620 2.833 -1.171 1.00 0.00 C ATOM 262 CD1 PHE A 20 23.492 3.352 -1.813 1.00 0.00 C ATOM 263 CD2 PHE A 20 25.846 3.505 -1.255 1.00 0.00 C ATOM 264 CE1 PHE A 20 23.587 4.542 -2.542 1.00 0.00 C ATOM 265 CE2 PHE A 20 25.941 4.696 -1.983 1.00 0.00 C ATOM 266 CZ PHE A 20 24.812 5.215 -2.626 1.00 0.00 C ATOM 0 H PHE A 20 23.113 -0.163 -2.059 1.00 0.00 H new ATOM 0 HA PHE A 20 25.943 0.628 -1.707 1.00 0.00 H new ATOM 0 HB2 PHE A 20 23.493 1.386 -0.060 1.00 0.00 H new ATOM 0 HB3 PHE A 20 25.141 1.595 0.501 1.00 0.00 H new ATOM 0 HD1 PHE A 20 22.547 2.834 -1.746 1.00 0.00 H new ATOM 0 HD2 PHE A 20 26.717 3.104 -0.758 1.00 0.00 H new ATOM 0 HE1 PHE A 20 22.716 4.942 -3.040 1.00 0.00 H new ATOM 0 HE2 PHE A 20 26.886 5.215 -2.049 1.00 0.00 H new ATOM 0 HZ PHE A 20 24.885 6.135 -3.187 1.00 0.00 H new ATOM 276 N CYS A 21 25.939 -0.856 0.533 1.00 0.00 N ATOM 277 CA CYS A 21 26.123 -2.009 1.408 1.00 0.00 C ATOM 278 C CYS A 21 26.409 -3.270 0.595 1.00 0.00 C ATOM 279 O CYS A 21 26.417 -3.180 -0.621 1.00 0.00 O ATOM 280 CB CYS A 21 24.865 -2.216 2.268 1.00 0.00 C ATOM 281 SG CYS A 21 23.599 -3.082 1.302 1.00 0.00 S ATOM 282 OXT CYS A 21 26.614 -4.309 1.204 1.00 0.00 O ATOM 0 H CYS A 21 26.529 -0.055 0.758 1.00 0.00 H new ATOM 0 HA CYS A 21 26.979 -1.817 2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.113 -2.792 3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.482 -1.253 2.607 1.00 0.00 H new TER 287 CYS A 21