USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=1 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 17 DAL HB1 : A 17 DAL CB : A 21 CYS SG :(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+ 166:sc= -0.742 (180deg=-0.957) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 4.140 -5.339 -2.206 1.00 0.00 N HETATM 2 CA ABA A 1 3.468 -4.408 -1.258 1.00 0.00 C HETATM 3 C ABA A 1 3.156 -3.098 -1.972 1.00 0.00 C HETATM 4 O ABA A 1 2.023 -2.618 -1.943 1.00 0.00 O HETATM 5 CB ABA A 1 4.387 -4.140 -0.065 1.00 0.00 C HETATM 6 CG ABA A 1 3.829 -4.843 1.174 1.00 0.00 C HETATM 0 HN2 ABA A 1 4.422 -6.268 -1.894 1.00 0.00 H new HETATM 0 HG3 ABA A 1 3.775 -5.916 0.990 1.00 0.00 H new HETATM 0 HG2 ABA A 1 2.831 -4.461 1.390 1.00 0.00 H new HETATM 0 HG1 ABA A 1 4.483 -4.653 2.025 1.00 0.00 H new HETATM 0 HB3 ABA A 1 4.464 -3.068 0.115 1.00 0.00 H new HETATM 0 HA ABA A 1 2.540 -4.856 -0.902 1.00 0.00 H new HETATM 0 H ABA A 1 4.319 -5.047 -3.167 1.00 0.00 H new HETATM 15 N DBU A 2 4.170 -2.526 -2.610 1.00 0.00 N HETATM 16 CA DBU A 2 4.000 -1.312 -3.303 1.00 0.00 C HETATM 17 CB DBU A 2 3.429 -1.092 -4.562 1.00 0.00 C HETATM 18 CG DBU A 2 2.865 -2.173 -5.451 1.00 0.00 C HETATM 19 C DBU A 2 4.540 -0.165 -2.483 1.00 0.00 C HETATM 20 O DBU A 2 5.721 -0.137 -2.140 1.00 0.00 O HETATM 0 HG3 DBU A 2 3.649 -2.891 -5.693 1.00 0.00 H new HETATM 0 HG2 DBU A 2 2.053 -2.683 -4.933 1.00 0.00 H new HETATM 0 HG1 DBU A 2 2.485 -1.727 -6.370 1.00 0.00 H new HETATM 0 HB DBU A 2 3.389 -0.066 -4.927 1.00 0.00 H new ATOM 26 N PRO A 3 3.707 0.784 -2.158 1.00 0.00 N ATOM 27 CA PRO A 3 4.113 1.973 -1.352 1.00 0.00 C ATOM 28 C PRO A 3 4.521 1.593 0.069 1.00 0.00 C ATOM 29 O PRO A 3 5.305 2.293 0.708 1.00 0.00 O ATOM 30 CB PRO A 3 2.863 2.860 -1.345 1.00 0.00 C ATOM 31 CG PRO A 3 1.722 1.944 -1.641 1.00 0.00 C ATOM 32 CD PRO A 3 2.284 0.827 -2.519 1.00 0.00 C ATOM 0 HA PRO A 3 4.987 2.470 -1.773 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.734 3.348 -0.379 1.00 0.00 H new ATOM 0 HB3 PRO A 3 2.937 3.649 -2.094 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.299 1.540 -0.721 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.920 2.475 -2.154 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.791 -0.125 -2.320 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.146 1.042 -3.579 1.00 0.00 H new ATOM 40 N ALA A 4 3.985 0.477 0.557 1.00 0.00 N ATOM 41 CA ALA A 4 4.304 0.016 1.903 1.00 0.00 C ATOM 42 C ALA A 4 5.544 -0.871 1.888 1.00 0.00 C ATOM 43 O ALA A 4 6.275 -0.949 2.876 1.00 0.00 O ATOM 44 CB ALA A 4 3.121 -0.761 2.482 1.00 0.00 C ATOM 0 H ALA A 4 3.334 -0.119 0.045 1.00 0.00 H new ATOM 0 HA ALA A 4 4.506 0.887 2.527 1.00 0.00 H new ATOM 0 HB1 ALA A 4 3.367 -1.102 3.488 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.245 -0.113 2.523 1.00 0.00 H new ATOM 0 HB3 ALA A 4 2.907 -1.622 1.849 1.00 0.00 H new ATOM 50 N CYS A 5 5.779 -1.533 0.760 1.00 0.00 N ATOM 51 CA CYS A 5 6.939 -2.408 0.627 1.00 0.00 C ATOM 52 C CYS A 5 8.226 -1.597 0.675 1.00 0.00 C ATOM 53 O CYS A 5 9.263 -2.088 1.121 1.00 0.00 O ATOM 54 CB CYS A 5 6.877 -3.192 -0.687 1.00 0.00 C ATOM 55 SG CYS A 5 6.044 -4.780 -0.415 1.00 0.00 S ATOM 0 H CYS A 5 5.187 -1.482 -0.069 1.00 0.00 H new ATOM 0 HA CYS A 5 6.928 -3.111 1.460 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.342 -2.615 -1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.884 -3.360 -1.069 1.00 0.00 H new ATOM 60 N PHE A 6 8.159 -0.358 0.203 1.00 0.00 N ATOM 61 CA PHE A 6 9.336 0.499 0.194 1.00 0.00 C ATOM 62 C PHE A 6 9.897 0.665 1.602 1.00 0.00 C ATOM 63 O PHE A 6 11.091 0.489 1.817 1.00 0.00 O ATOM 64 CB PHE A 6 8.981 1.872 -0.381 1.00 0.00 C ATOM 65 CG PHE A 6 10.109 2.837 -0.108 1.00 0.00 C ATOM 66 CD1 PHE A 6 11.422 2.497 -0.452 1.00 0.00 C ATOM 67 CD2 PHE A 6 9.841 4.072 0.494 1.00 0.00 C ATOM 68 CE1 PHE A 6 12.467 3.392 -0.194 1.00 0.00 C ATOM 69 CE2 PHE A 6 10.885 4.967 0.752 1.00 0.00 C ATOM 70 CZ PHE A 6 12.199 4.627 0.408 1.00 0.00 C ATOM 0 H PHE A 6 7.314 0.071 -0.174 1.00 0.00 H new ATOM 0 HA PHE A 6 10.095 0.028 -0.431 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.806 1.795 -1.454 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.058 2.239 0.067 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.629 1.544 -0.916 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.828 4.334 0.760 1.00 0.00 H new ATOM 0 HE1 PHE A 6 13.480 3.130 -0.460 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.677 5.920 1.216 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.005 5.317 0.607 1.00 0.00 H new HETATM 80 N DBU A 7 9.032 0.991 2.558 1.00 0.00 N HETATM 81 CA DBU A 7 9.468 1.157 3.893 1.00 0.00 C HETATM 82 CB DBU A 7 8.945 0.566 5.049 1.00 0.00 C HETATM 83 CG DBU A 7 7.779 -0.392 5.094 1.00 0.00 C HETATM 84 C DBU A 7 10.646 2.106 3.992 1.00 0.00 C HETATM 85 O DBU A 7 11.530 2.140 3.140 1.00 0.00 O HETATM 0 HG3 DBU A 7 6.891 0.096 4.692 1.00 0.00 H new HETATM 0 HG2 DBU A 7 8.010 -1.274 4.497 1.00 0.00 H new HETATM 0 HG1 DBU A 7 7.593 -0.690 6.126 1.00 0.00 H new HETATM 0 HB DBU A 7 9.420 0.819 5.997 1.00 0.00 H new HETATM 0 H DBU A 7 8.244 0.377 2.351 1.00 0.00 H new ATOM 91 N ILE A 8 10.658 2.900 5.055 1.00 0.00 N ATOM 92 CA ILE A 8 11.738 3.861 5.260 1.00 0.00 C ATOM 93 C ILE A 8 13.054 3.149 5.565 1.00 0.00 C ATOM 94 O ILE A 8 14.108 3.538 5.064 1.00 0.00 O ATOM 95 CB ILE A 8 11.383 4.803 6.409 1.00 0.00 C ATOM 96 CG1 ILE A 8 12.378 5.964 6.439 1.00 0.00 C ATOM 97 CG2 ILE A 8 11.448 4.041 7.733 1.00 0.00 C ATOM 98 CD1 ILE A 8 11.867 7.051 7.386 1.00 0.00 C ATOM 0 H ILE A 8 9.942 2.900 5.782 1.00 0.00 H new ATOM 0 HA ILE A 8 11.863 4.435 4.342 1.00 0.00 H new ATOM 0 HB ILE A 8 10.375 5.191 6.264 1.00 0.00 H new ATOM 0 HG12 ILE A 8 13.355 5.611 6.768 1.00 0.00 H new ATOM 0 HG13 ILE A 8 12.507 6.372 5.436 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.195 4.713 8.553 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.740 3.213 7.711 1.00 0.00 H new ATOM 0 HG23 ILE A 8 12.456 3.653 7.880 1.00 0.00 H new ATOM 0 HD11 ILE A 8 12.577 7.878 7.407 1.00 0.00 H new ATOM 0 HD12 ILE A 8 10.899 7.412 7.037 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.761 6.639 8.389 1.00 0.00 H new ATOM 110 N GLY A 9 12.989 2.108 6.390 1.00 0.00 N ATOM 111 CA GLY A 9 14.190 1.360 6.748 1.00 0.00 C ATOM 112 C GLY A 9 14.433 0.216 5.769 1.00 0.00 C ATOM 113 O GLY A 9 15.552 0.021 5.292 1.00 0.00 O ATOM 0 H GLY A 9 12.129 1.766 6.819 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.051 2.028 6.753 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.088 0.964 7.758 1.00 0.00 H new ATOM 117 N LEU A 10 13.378 -0.534 5.473 1.00 0.00 N ATOM 118 CA LEU A 10 13.483 -1.657 4.547 1.00 0.00 C ATOM 119 C LEU A 10 13.858 -1.170 3.149 1.00 0.00 C ATOM 120 O LEU A 10 14.686 -1.780 2.473 1.00 0.00 O ATOM 121 CB LEU A 10 12.157 -2.430 4.515 1.00 0.00 C ATOM 122 CG LEU A 10 11.272 -1.919 3.376 1.00 0.00 C ATOM 123 CD1 LEU A 10 11.756 -2.499 2.046 1.00 0.00 C ATOM 124 CD2 LEU A 10 9.828 -2.360 3.627 1.00 0.00 C ATOM 0 H LEU A 10 12.445 -0.387 5.858 1.00 0.00 H new ATOM 0 HA LEU A 10 14.272 -2.326 4.892 1.00 0.00 H new ATOM 0 HB2 LEU A 10 12.352 -3.494 4.384 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.638 -2.316 5.467 1.00 0.00 H new ATOM 0 HG LEU A 10 11.325 -0.831 3.334 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.123 -2.133 1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 10 12.786 -2.191 1.868 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.704 -3.587 2.083 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.192 -1.999 2.819 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.782 -3.448 3.667 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.481 -1.947 4.574 1.00 0.00 H new ATOM 136 N GLY A 11 13.249 -0.068 2.723 1.00 0.00 N ATOM 137 CA GLY A 11 13.535 0.489 1.404 1.00 0.00 C ATOM 138 C GLY A 11 14.984 0.949 1.308 1.00 0.00 C ATOM 139 O GLY A 11 15.652 0.722 0.302 1.00 0.00 O ATOM 0 H GLY A 11 12.560 0.454 3.265 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.336 -0.260 0.638 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.869 1.329 1.208 1.00 0.00 H new ATOM 143 N VAL A 12 15.468 1.593 2.361 1.00 0.00 N ATOM 144 CA VAL A 12 16.843 2.074 2.372 1.00 0.00 C ATOM 145 C VAL A 12 17.806 0.901 2.219 1.00 0.00 C ATOM 146 O VAL A 12 18.738 0.953 1.421 1.00 0.00 O ATOM 147 CB VAL A 12 17.113 2.826 3.679 1.00 0.00 C ATOM 148 CG1 VAL A 12 18.592 2.714 4.054 1.00 0.00 C ATOM 149 CG2 VAL A 12 16.748 4.301 3.497 1.00 0.00 C ATOM 0 H VAL A 12 14.937 1.793 3.209 1.00 0.00 H new ATOM 0 HA VAL A 12 16.996 2.756 1.536 1.00 0.00 H new ATOM 0 HB VAL A 12 16.509 2.389 4.474 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.773 3.252 4.985 1.00 0.00 H new ATOM 0 HG12 VAL A 12 18.856 1.664 4.184 1.00 0.00 H new ATOM 0 HG13 VAL A 12 19.202 3.146 3.261 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.939 4.840 4.425 1.00 0.00 H new ATOM 0 HG22 VAL A 12 17.353 4.729 2.698 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.692 4.385 3.239 1.00 0.00 H new ATOM 159 N GLY A 13 17.569 -0.161 2.976 1.00 0.00 N ATOM 160 CA GLY A 13 18.420 -1.341 2.897 1.00 0.00 C ATOM 161 C GLY A 13 18.314 -1.999 1.524 1.00 0.00 C ATOM 162 O GLY A 13 19.306 -2.466 0.965 1.00 0.00 O ATOM 0 H GLY A 13 16.803 -0.231 3.646 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.455 -1.061 3.091 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.132 -2.054 3.669 1.00 0.00 H new ATOM 166 N ALA A 14 17.103 -2.030 0.981 1.00 0.00 N ATOM 167 CA ALA A 14 16.879 -2.630 -0.328 1.00 0.00 C ATOM 168 C ALA A 14 17.507 -1.777 -1.419 1.00 0.00 C ATOM 169 O ALA A 14 18.067 -2.291 -2.387 1.00 0.00 O ATOM 170 CB ALA A 14 15.379 -2.758 -0.590 1.00 0.00 C ATOM 0 H ALA A 14 16.266 -1.649 1.423 1.00 0.00 H new ATOM 0 HA ALA A 14 17.340 -3.618 -0.338 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.218 -3.207 -1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.928 -3.388 0.177 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.919 -1.770 -0.564 1.00 0.00 H new ATOM 176 N LEU A 15 17.388 -0.468 -1.257 1.00 0.00 N ATOM 177 CA LEU A 15 17.921 0.476 -2.227 1.00 0.00 C ATOM 178 C LEU A 15 19.337 0.889 -1.872 1.00 0.00 C ATOM 179 O LEU A 15 20.279 0.649 -2.626 1.00 0.00 O ATOM 180 CB LEU A 15 17.042 1.715 -2.236 1.00 0.00 C ATOM 181 CG LEU A 15 15.601 1.296 -2.469 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.723 2.539 -2.506 1.00 0.00 C ATOM 183 CD2 LEU A 15 15.493 0.539 -3.795 1.00 0.00 C ATOM 0 H LEU A 15 16.925 -0.034 -0.459 1.00 0.00 H new ATOM 0 HA LEU A 15 17.934 -0.004 -3.206 1.00 0.00 H new ATOM 0 HB2 LEU A 15 17.131 2.247 -1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 15 17.366 2.401 -3.019 1.00 0.00 H new ATOM 0 HG LEU A 15 15.271 0.642 -1.662 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.686 2.247 -2.673 1.00 0.00 H new ATOM 0 HD12 LEU A 15 14.802 3.069 -1.557 1.00 0.00 H new ATOM 0 HD13 LEU A 15 15.051 3.192 -3.315 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.458 0.239 -3.960 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.818 1.185 -4.610 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.126 -0.348 -3.760 1.00 0.00 H new ATOM 195 N PHE A 16 19.470 1.522 -0.717 1.00 0.00 N ATOM 196 CA PHE A 16 20.766 1.979 -0.260 1.00 0.00 C ATOM 197 C PHE A 16 21.595 0.805 0.226 1.00 0.00 C ATOM 198 O PHE A 16 22.814 0.793 0.075 1.00 0.00 O ATOM 199 CB PHE A 16 20.583 2.973 0.879 1.00 0.00 C ATOM 200 CG PHE A 16 21.936 3.339 1.434 1.00 0.00 C ATOM 201 CD1 PHE A 16 22.771 4.211 0.727 1.00 0.00 C ATOM 202 CD2 PHE A 16 22.359 2.796 2.653 1.00 0.00 C ATOM 203 CE1 PHE A 16 24.031 4.542 1.241 1.00 0.00 C ATOM 204 CE2 PHE A 16 23.618 3.127 3.167 1.00 0.00 C ATOM 205 CZ PHE A 16 24.454 4.001 2.461 1.00 0.00 C ATOM 0 H PHE A 16 18.698 1.729 -0.084 1.00 0.00 H new ATOM 0 HA PHE A 16 21.283 2.461 -1.090 1.00 0.00 H new ATOM 0 HB2 PHE A 16 20.069 3.865 0.521 1.00 0.00 H new ATOM 0 HB3 PHE A 16 19.960 2.539 1.661 1.00 0.00 H new ATOM 0 HD1 PHE A 16 22.444 4.628 -0.214 1.00 0.00 H new ATOM 0 HD2 PHE A 16 21.714 2.122 3.197 1.00 0.00 H new ATOM 0 HE1 PHE A 16 24.677 5.215 0.696 1.00 0.00 H new ATOM 0 HE2 PHE A 16 23.945 2.709 4.108 1.00 0.00 H new ATOM 0 HZ PHE A 16 25.425 4.258 2.858 1.00 0.00 H new HETATM 215 N DAL A 17 20.924 -0.192 0.787 1.00 0.00 N HETATM 216 CA DAL A 17 21.611 -1.378 1.271 1.00 0.00 C HETATM 217 CB DAL A 17 22.874 -0.979 2.045 1.00 0.00 C HETATM 218 C DAL A 17 21.963 -2.277 0.089 1.00 0.00 C HETATM 219 O DAL A 17 22.825 -3.151 0.189 1.00 0.00 O HETATM 0 HB3 DAL A 17 23.543 -0.422 1.388 1.00 0.00 H new HETATM 0 HB2 DAL A 17 22.598 -0.355 2.895 1.00 0.00 H new HETATM 0 HA DAL A 17 20.957 -1.926 1.949 1.00 0.00 H new HETATM 0 H2 DAL A 17 20.062 -0.285 0.250 1.00 0.00 H new ATOM 224 N ALA A 18 21.264 -2.063 -1.030 1.00 0.00 N ATOM 225 CA ALA A 18 21.481 -2.868 -2.232 1.00 0.00 C ATOM 226 C ALA A 18 22.864 -2.644 -2.852 1.00 0.00 C ATOM 227 O ALA A 18 23.507 -3.597 -3.293 1.00 0.00 O ATOM 228 CB ALA A 18 20.408 -2.534 -3.272 1.00 0.00 C ATOM 0 H ALA A 18 20.548 -1.343 -1.127 1.00 0.00 H new ATOM 0 HA ALA A 18 21.420 -3.914 -1.932 1.00 0.00 H new ATOM 0 HB1 ALA A 18 20.570 -3.134 -4.167 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.422 -2.754 -2.861 1.00 0.00 H new ATOM 0 HB3 ALA A 18 20.467 -1.476 -3.528 1.00 0.00 H new ATOM 234 N LYS A 19 23.320 -1.394 -2.893 1.00 0.00 N ATOM 235 CA LYS A 19 24.626 -1.096 -3.473 1.00 0.00 C ATOM 236 C LYS A 19 25.647 -0.863 -2.374 1.00 0.00 C ATOM 237 O LYS A 19 26.823 -1.210 -2.499 1.00 0.00 O ATOM 238 CB LYS A 19 24.533 0.129 -4.389 1.00 0.00 C ATOM 239 CG LYS A 19 24.136 1.369 -3.581 1.00 0.00 C ATOM 240 CD LYS A 19 22.785 1.887 -4.084 1.00 0.00 C ATOM 241 CE LYS A 19 22.695 3.396 -3.851 1.00 0.00 C ATOM 242 NZ LYS A 19 23.522 4.106 -4.870 1.00 0.00 N1+ ATOM 0 H LYS A 19 22.813 -0.583 -2.537 1.00 0.00 H new ATOM 0 HA LYS A 19 24.948 -1.949 -4.070 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.491 0.298 -4.880 1.00 0.00 H new ATOM 0 HB3 LYS A 19 23.800 -0.051 -5.175 1.00 0.00 H new ATOM 0 HG2 LYS A 19 24.073 1.122 -2.521 1.00 0.00 H new ATOM 0 HG3 LYS A 19 24.897 2.143 -3.683 1.00 0.00 H new ATOM 0 HD2 LYS A 19 22.671 1.665 -5.145 1.00 0.00 H new ATOM 0 HD3 LYS A 19 21.973 1.379 -3.564 1.00 0.00 H new ATOM 0 HE2 LYS A 19 21.657 3.724 -3.916 1.00 0.00 H new ATOM 0 HE3 LYS A 19 23.044 3.642 -2.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 23.281 5.118 -4.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 24.530 3.990 -4.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 23.332 3.706 -5.811 1.00 0.00 H new ATOM 256 N PHE A 20 25.167 -0.276 -1.293 1.00 0.00 N ATOM 257 CA PHE A 20 25.991 0.017 -0.137 1.00 0.00 C ATOM 258 C PHE A 20 25.720 -1.006 0.948 1.00 0.00 C ATOM 259 O PHE A 20 24.894 -1.901 0.772 1.00 0.00 O ATOM 260 CB PHE A 20 25.688 1.417 0.395 1.00 0.00 C ATOM 261 CG PHE A 20 26.098 2.443 -0.628 1.00 0.00 C ATOM 262 CD1 PHE A 20 25.138 2.998 -1.480 1.00 0.00 C ATOM 263 CD2 PHE A 20 27.435 2.839 -0.725 1.00 0.00 C ATOM 264 CE1 PHE A 20 25.515 3.954 -2.428 1.00 0.00 C ATOM 265 CE2 PHE A 20 27.814 3.795 -1.674 1.00 0.00 C ATOM 266 CZ PHE A 20 26.854 4.353 -2.526 1.00 0.00 C ATOM 0 H PHE A 20 24.193 0.011 -1.193 1.00 0.00 H new ATOM 0 HA PHE A 20 27.039 -0.026 -0.432 1.00 0.00 H new ATOM 0 HB2 PHE A 20 24.625 1.512 0.615 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.223 1.586 1.330 1.00 0.00 H new ATOM 0 HD1 PHE A 20 24.106 2.688 -1.406 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.175 2.407 -0.068 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.774 4.385 -3.085 1.00 0.00 H new ATOM 0 HE2 PHE A 20 28.847 4.102 -1.749 1.00 0.00 H new ATOM 0 HZ PHE A 20 27.146 5.091 -3.259 1.00 0.00 H new ATOM 276 N CYS A 21 26.425 -0.875 2.054 1.00 0.00 N ATOM 277 CA CYS A 21 26.259 -1.788 3.178 1.00 0.00 C ATOM 278 C CYS A 21 26.435 -3.236 2.731 1.00 0.00 C ATOM 279 O CYS A 21 26.598 -4.085 3.593 1.00 0.00 O ATOM 280 CB CYS A 21 24.869 -1.593 3.806 1.00 0.00 C ATOM 281 SG CYS A 21 23.608 -2.446 2.822 1.00 0.00 S ATOM 282 OXT CYS A 21 26.409 -3.474 1.536 1.00 0.00 O ATOM 0 H CYS A 21 27.121 -0.145 2.203 1.00 0.00 H new ATOM 0 HA CYS A 21 27.024 -1.566 3.922 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.866 -1.978 4.826 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.636 -0.530 3.866 1.00 0.00 H new TER 287 CYS A 21