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+ -170:sc= 0.374 (180deg=0.255!) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 4.371 -5.140 -2.308 1.00 0.00 N HETATM 2 CA ABA A 1 3.594 -4.236 -1.414 1.00 0.00 C HETATM 3 C ABA A 1 3.560 -2.835 -2.016 1.00 0.00 C HETATM 4 O ABA A 1 2.555 -2.132 -1.920 1.00 0.00 O HETATM 5 CB ABA A 1 4.254 -4.193 -0.034 1.00 0.00 C HETATM 6 CG ABA A 1 3.420 -5.006 0.957 1.00 0.00 C HETATM 0 HN2 ABA A 1 4.496 -6.121 -2.058 1.00 0.00 H new HETATM 0 HG3 ABA A 1 3.357 -6.040 0.617 1.00 0.00 H new HETATM 0 HG2 ABA A 1 2.417 -4.583 1.021 1.00 0.00 H new HETATM 0 HG1 ABA A 1 3.890 -4.975 1.940 1.00 0.00 H new HETATM 0 HB3 ABA A 1 4.340 -3.161 0.307 1.00 0.00 H new HETATM 0 HA ABA A 1 2.575 -4.608 -1.312 1.00 0.00 H new HETATM 0 H ABA A 1 4.778 -4.778 -3.170 1.00 0.00 H new HETATM 15 N DBU A 2 4.665 -2.439 -2.637 1.00 0.00 N HETATM 16 CA DBU A 2 4.752 -1.164 -3.233 1.00 0.00 C HETATM 17 CB DBU A 2 4.599 -0.825 -4.583 1.00 0.00 C HETATM 18 CG DBU A 2 4.300 -1.809 -5.687 1.00 0.00 C HETATM 19 C DBU A 2 5.052 -0.099 -2.205 1.00 0.00 C HETATM 20 O DBU A 2 6.089 -0.132 -1.542 1.00 0.00 O HETATM 0 HG3 DBU A 2 5.098 -2.550 -5.740 1.00 0.00 H new HETATM 0 HG2 DBU A 2 3.354 -2.309 -5.482 1.00 0.00 H new HETATM 0 HG1 DBU A 2 4.232 -1.280 -6.638 1.00 0.00 H new HETATM 0 HB DBU A 2 4.703 0.225 -4.856 1.00 0.00 H new ATOM 26 N PRO A 3 4.171 0.853 -2.054 1.00 0.00 N ATOM 27 CA PRO A 3 4.342 1.971 -1.077 1.00 0.00 C ATOM 28 C PRO A 3 4.605 1.469 0.341 1.00 0.00 C ATOM 29 O PRO A 3 5.373 2.075 1.089 1.00 0.00 O ATOM 30 CB PRO A 3 3.011 2.724 -1.145 1.00 0.00 C ATOM 31 CG PRO A 3 2.426 2.379 -2.474 1.00 0.00 C ATOM 32 CD PRO A 3 2.913 0.970 -2.805 1.00 0.00 C ATOM 0 HA PRO A 3 5.204 2.592 -1.322 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.348 2.423 -0.334 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.163 3.799 -1.050 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.337 2.416 -2.441 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.746 3.090 -3.236 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.191 0.214 -2.497 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.072 0.842 -3.876 1.00 0.00 H new ATOM 40 N ALA A 4 3.966 0.362 0.708 1.00 0.00 N ATOM 41 CA ALA A 4 4.147 -0.201 2.041 1.00 0.00 C ATOM 42 C ALA A 4 5.381 -1.095 2.079 1.00 0.00 C ATOM 43 O ALA A 4 6.013 -1.255 3.124 1.00 0.00 O ATOM 44 CB ALA A 4 2.913 -1.013 2.436 1.00 0.00 C ATOM 0 H ALA A 4 3.325 -0.158 0.108 1.00 0.00 H new ATOM 0 HA ALA A 4 4.283 0.618 2.747 1.00 0.00 H new ATOM 0 HB1 ALA A 4 3.056 -1.430 3.433 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.036 -0.366 2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 4 2.766 -1.823 1.721 1.00 0.00 H new ATOM 50 N CYS A 5 5.722 -1.667 0.931 1.00 0.00 N ATOM 51 CA CYS A 5 6.888 -2.537 0.833 1.00 0.00 C ATOM 52 C CYS A 5 8.171 -1.717 0.843 1.00 0.00 C ATOM 53 O CYS A 5 9.215 -2.186 1.298 1.00 0.00 O ATOM 54 CB CYS A 5 6.824 -3.370 -0.449 1.00 0.00 C ATOM 55 SG CYS A 5 5.916 -4.906 -0.133 1.00 0.00 S ATOM 0 H CYS A 5 5.210 -1.545 0.057 1.00 0.00 H new ATOM 0 HA CYS A 5 6.887 -3.204 1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.333 -2.802 -1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.831 -3.597 -0.798 1.00 0.00 H new ATOM 60 N PHE A 6 8.091 -0.495 0.326 1.00 0.00 N ATOM 61 CA PHE A 6 9.262 0.372 0.270 1.00 0.00 C ATOM 62 C PHE A 6 9.844 0.594 1.660 1.00 0.00 C ATOM 63 O PHE A 6 11.042 0.436 1.861 1.00 0.00 O ATOM 64 CB PHE A 6 8.885 1.719 -0.346 1.00 0.00 C ATOM 65 CG PHE A 6 10.026 2.690 -0.163 1.00 0.00 C ATOM 66 CD1 PHE A 6 11.340 2.282 -0.422 1.00 0.00 C ATOM 67 CD2 PHE A 6 9.771 3.998 0.266 1.00 0.00 C ATOM 68 CE1 PHE A 6 12.398 3.182 -0.251 1.00 0.00 C ATOM 69 CE2 PHE A 6 10.830 4.898 0.437 1.00 0.00 C ATOM 70 CZ PHE A 6 12.143 4.490 0.178 1.00 0.00 C ATOM 0 H PHE A 6 7.238 -0.086 -0.056 1.00 0.00 H new ATOM 0 HA PHE A 6 10.015 -0.116 -0.348 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.663 1.597 -1.406 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.983 2.108 0.126 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.537 1.273 -0.754 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.757 4.313 0.465 1.00 0.00 H new ATOM 0 HE1 PHE A 6 13.412 2.867 -0.450 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.633 5.907 0.769 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.960 5.184 0.309 1.00 0.00 H new HETATM 80 N DBU A 7 8.993 0.946 2.618 1.00 0.00 N HETATM 81 CA DBU A 7 9.456 1.164 3.936 1.00 0.00 C HETATM 82 CB DBU A 7 8.969 0.593 5.118 1.00 0.00 C HETATM 83 CG DBU A 7 7.823 -0.387 5.189 1.00 0.00 C HETATM 84 C DBU A 7 10.614 2.138 3.994 1.00 0.00 C HETATM 85 O DBU A 7 11.504 2.141 3.145 1.00 0.00 O HETATM 0 HG3 DBU A 7 6.922 0.076 4.786 1.00 0.00 H new HETATM 0 HG2 DBU A 7 8.067 -1.275 4.605 1.00 0.00 H new HETATM 0 HG1 DBU A 7 7.651 -0.672 6.227 1.00 0.00 H new HETATM 0 HB DBU A 7 9.452 0.876 6.053 1.00 0.00 H new HETATM 0 H DBU A 7 8.215 0.308 2.450 1.00 0.00 H new ATOM 91 N ILE A 8 10.605 2.984 5.017 1.00 0.00 N ATOM 92 CA ILE A 8 11.668 3.970 5.185 1.00 0.00 C ATOM 93 C ILE A 8 13.010 3.286 5.431 1.00 0.00 C ATOM 94 O ILE A 8 14.028 3.673 4.858 1.00 0.00 O ATOM 95 CB ILE A 8 11.341 4.899 6.355 1.00 0.00 C ATOM 96 CG1 ILE A 8 10.135 5.767 5.992 1.00 0.00 C ATOM 97 CG2 ILE A 8 12.545 5.795 6.649 1.00 0.00 C ATOM 98 CD1 ILE A 8 9.639 6.499 7.240 1.00 0.00 C ATOM 0 H ILE A 8 9.882 3.009 5.736 1.00 0.00 H new ATOM 0 HA ILE A 8 11.739 4.554 4.267 1.00 0.00 H new ATOM 0 HB ILE A 8 11.109 4.304 7.238 1.00 0.00 H new ATOM 0 HG12 ILE A 8 10.410 6.486 5.221 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.338 5.147 5.580 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.311 6.457 7.483 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.405 5.176 6.907 1.00 0.00 H new ATOM 0 HG23 ILE A 8 12.779 6.391 5.767 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.780 7.118 6.982 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.347 5.771 7.997 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.436 7.131 7.632 1.00 0.00 H new ATOM 110 N GLY A 9 13.006 2.269 6.287 1.00 0.00 N ATOM 111 CA GLY A 9 14.234 1.544 6.598 1.00 0.00 C ATOM 112 C GLY A 9 14.414 0.343 5.676 1.00 0.00 C ATOM 113 O GLY A 9 15.515 0.075 5.197 1.00 0.00 O ATOM 0 H GLY A 9 12.176 1.930 6.773 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.089 2.213 6.499 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.209 1.209 7.635 1.00 0.00 H new ATOM 117 N LEU A 10 13.326 -0.379 5.434 1.00 0.00 N ATOM 118 CA LEU A 10 13.369 -1.549 4.573 1.00 0.00 C ATOM 119 C LEU A 10 13.769 -1.161 3.154 1.00 0.00 C ATOM 120 O LEU A 10 14.603 -1.819 2.531 1.00 0.00 O ATOM 121 CB LEU A 10 11.992 -2.210 4.558 1.00 0.00 C ATOM 122 CG LEU A 10 12.001 -3.409 3.612 1.00 0.00 C ATOM 123 CD1 LEU A 10 11.965 -2.921 2.162 1.00 0.00 C ATOM 124 CD2 LEU A 10 13.266 -4.239 3.844 1.00 0.00 C ATOM 0 H LEU A 10 12.406 -0.173 5.823 1.00 0.00 H new ATOM 0 HA LEU A 10 14.112 -2.246 4.960 1.00 0.00 H new ATOM 0 HB2 LEU A 10 11.722 -2.532 5.564 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.237 -1.491 4.240 1.00 0.00 H new ATOM 0 HG LEU A 10 11.124 -4.027 3.806 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.972 -3.779 1.489 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.059 -2.337 1.997 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.838 -2.299 1.966 1.00 0.00 H new ATOM 0 HD21 LEU A 10 13.269 -5.094 3.168 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.145 -3.623 3.655 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.285 -4.592 4.875 1.00 0.00 H new ATOM 136 N GLY A 11 13.172 -0.087 2.652 1.00 0.00 N ATOM 137 CA GLY A 11 13.476 0.385 1.306 1.00 0.00 C ATOM 138 C GLY A 11 14.916 0.859 1.226 1.00 0.00 C ATOM 139 O GLY A 11 15.590 0.676 0.214 1.00 0.00 O ATOM 0 H GLY A 11 12.479 0.470 3.152 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.309 -0.416 0.586 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.803 1.199 1.038 1.00 0.00 H new ATOM 143 N VAL A 12 15.383 1.465 2.308 1.00 0.00 N ATOM 144 CA VAL A 12 16.748 1.961 2.360 1.00 0.00 C ATOM 145 C VAL A 12 17.730 0.808 2.188 1.00 0.00 C ATOM 146 O VAL A 12 18.673 0.898 1.407 1.00 0.00 O ATOM 147 CB VAL A 12 16.985 2.655 3.701 1.00 0.00 C ATOM 148 CG1 VAL A 12 18.477 2.898 3.898 1.00 0.00 C ATOM 149 CG2 VAL A 12 16.247 3.996 3.717 1.00 0.00 C ATOM 0 H VAL A 12 14.840 1.624 3.156 1.00 0.00 H new ATOM 0 HA VAL A 12 16.903 2.675 1.551 1.00 0.00 H new ATOM 0 HB VAL A 12 16.613 2.021 4.506 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.642 3.393 4.855 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.006 1.945 3.887 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.852 3.530 3.093 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.415 4.492 4.673 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.620 4.627 2.910 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.179 3.825 3.579 1.00 0.00 H new ATOM 159 N GLY A 13 17.495 -0.279 2.910 1.00 0.00 N ATOM 160 CA GLY A 13 18.365 -1.443 2.810 1.00 0.00 C ATOM 161 C GLY A 13 18.270 -2.070 1.422 1.00 0.00 C ATOM 162 O GLY A 13 19.269 -2.508 0.854 1.00 0.00 O ATOM 0 H GLY A 13 16.719 -0.380 3.564 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.395 -1.151 3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.087 -2.177 3.566 1.00 0.00 H new ATOM 166 N ALA A 14 17.057 -2.107 0.881 1.00 0.00 N ATOM 167 CA ALA A 14 16.835 -2.676 -0.441 1.00 0.00 C ATOM 168 C ALA A 14 17.445 -1.787 -1.515 1.00 0.00 C ATOM 169 O ALA A 14 17.999 -2.269 -2.503 1.00 0.00 O ATOM 170 CB ALA A 14 15.333 -2.825 -0.692 1.00 0.00 C ATOM 0 H ALA A 14 16.216 -1.751 1.336 1.00 0.00 H new ATOM 0 HA ALA A 14 17.313 -3.655 -0.483 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.170 -3.251 -1.682 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.902 -3.484 0.062 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.856 -1.847 -0.635 1.00 0.00 H new ATOM 176 N LEU A 15 17.318 -0.484 -1.314 1.00 0.00 N ATOM 177 CA LEU A 15 17.833 0.491 -2.264 1.00 0.00 C ATOM 178 C LEU A 15 19.237 0.927 -1.894 1.00 0.00 C ATOM 179 O LEU A 15 20.194 0.705 -2.636 1.00 0.00 O ATOM 180 CB LEU A 15 16.931 1.714 -2.245 1.00 0.00 C ATOM 181 CG LEU A 15 15.494 1.288 -2.500 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.584 2.503 -2.372 1.00 0.00 C ATOM 183 CD2 LEU A 15 15.368 0.701 -3.909 1.00 0.00 C ATOM 0 H LEU A 15 16.861 -0.076 -0.498 1.00 0.00 H new ATOM 0 HA LEU A 15 17.856 0.032 -3.252 1.00 0.00 H new ATOM 0 HB2 LEU A 15 17.006 2.220 -1.282 1.00 0.00 H new ATOM 0 HB3 LEU A 15 17.251 2.427 -3.005 1.00 0.00 H new ATOM 0 HG LEU A 15 15.204 0.531 -1.771 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.551 2.205 -2.554 1.00 0.00 H new ATOM 0 HD12 LEU A 15 14.671 2.918 -1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 15 14.878 3.256 -3.103 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.336 0.398 -4.086 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.656 1.453 -4.644 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.022 -0.166 -4.002 1.00 0.00 H new ATOM 195 N PHE A 16 19.341 1.563 -0.738 1.00 0.00 N ATOM 196 CA PHE A 16 20.617 2.053 -0.255 1.00 0.00 C ATOM 197 C PHE A 16 21.475 0.901 0.243 1.00 0.00 C ATOM 198 O PHE A 16 22.700 0.946 0.155 1.00 0.00 O ATOM 199 CB PHE A 16 20.377 3.043 0.879 1.00 0.00 C ATOM 200 CG PHE A 16 21.702 3.455 1.469 1.00 0.00 C ATOM 201 CD1 PHE A 16 22.454 4.470 0.869 1.00 0.00 C ATOM 202 CD2 PHE A 16 22.179 2.812 2.617 1.00 0.00 C ATOM 203 CE1 PHE A 16 23.686 4.844 1.418 1.00 0.00 C ATOM 204 CE2 PHE A 16 23.411 3.186 3.167 1.00 0.00 C ATOM 205 CZ PHE A 16 24.164 4.202 2.567 1.00 0.00 C ATOM 0 H PHE A 16 18.554 1.751 -0.117 1.00 0.00 H new ATOM 0 HA PHE A 16 21.141 2.547 -1.073 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.844 3.918 0.507 1.00 0.00 H new ATOM 0 HB3 PHE A 16 19.749 2.590 1.646 1.00 0.00 H new ATOM 0 HD1 PHE A 16 22.085 4.965 -0.017 1.00 0.00 H new ATOM 0 HD2 PHE A 16 21.597 2.028 3.078 1.00 0.00 H new ATOM 0 HE1 PHE A 16 24.268 5.628 0.956 1.00 0.00 H new ATOM 0 HE2 PHE A 16 23.780 2.691 4.053 1.00 0.00 H new ATOM 0 HZ PHE A 16 25.114 4.491 2.991 1.00 0.00 H new HETATM 215 N DAL A 17 20.820 -0.134 0.750 1.00 0.00 N HETATM 216 CA DAL A 17 21.525 -1.304 1.247 1.00 0.00 C HETATM 217 CB DAL A 17 22.772 -0.887 2.035 1.00 0.00 C HETATM 218 C DAL A 17 21.902 -2.220 0.084 1.00 0.00 C HETATM 219 O DAL A 17 22.748 -3.102 0.224 1.00 0.00 O HETATM 0 HB3 DAL A 17 23.440 -0.321 1.386 1.00 0.00 H new HETATM 0 HB2 DAL A 17 22.477 -0.267 2.881 1.00 0.00 H new HETATM 0 HA DAL A 17 20.866 -1.851 1.922 1.00 0.00 H new HETATM 0 H2 DAL A 17 19.966 -0.247 0.204 1.00 0.00 H new ATOM 224 N ALA A 18 21.235 -2.022 -1.056 1.00 0.00 N ATOM 225 CA ALA A 18 21.475 -2.860 -2.235 1.00 0.00 C ATOM 226 C ALA A 18 22.874 -2.674 -2.834 1.00 0.00 C ATOM 227 O ALA A 18 23.516 -3.653 -3.212 1.00 0.00 O ATOM 228 CB ALA A 18 20.429 -2.543 -3.303 1.00 0.00 C ATOM 0 H ALA A 18 20.531 -1.296 -1.188 1.00 0.00 H new ATOM 0 HA ALA A 18 21.401 -3.897 -1.906 1.00 0.00 H new ATOM 0 HB1 ALA A 18 20.605 -3.165 -4.181 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.433 -2.746 -2.909 1.00 0.00 H new ATOM 0 HB3 ALA A 18 20.501 -1.492 -3.582 1.00 0.00 H new ATOM 234 N LYS A 19 23.355 -1.434 -2.922 1.00 0.00 N ATOM 235 CA LYS A 19 24.684 -1.194 -3.480 1.00 0.00 C ATOM 236 C LYS A 19 25.663 -0.928 -2.358 1.00 0.00 C ATOM 237 O LYS A 19 26.826 -1.328 -2.410 1.00 0.00 O ATOM 238 CB LYS A 19 24.665 -0.009 -4.449 1.00 0.00 C ATOM 239 CG LYS A 19 23.864 1.146 -3.847 1.00 0.00 C ATOM 240 CD LYS A 19 22.450 1.143 -4.430 1.00 0.00 C ATOM 241 CE LYS A 19 21.678 2.351 -3.899 1.00 0.00 C ATOM 242 NZ LYS A 19 20.320 2.380 -4.513 1.00 0.00 N1+ ATOM 0 H LYS A 19 22.856 -0.597 -2.621 1.00 0.00 H new ATOM 0 HA LYS A 19 24.994 -2.080 -4.034 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.684 0.315 -4.660 1.00 0.00 H new ATOM 0 HB3 LYS A 19 24.224 -0.312 -5.399 1.00 0.00 H new ATOM 0 HG2 LYS A 19 23.822 1.047 -2.762 1.00 0.00 H new ATOM 0 HG3 LYS A 19 24.356 2.095 -4.062 1.00 0.00 H new ATOM 0 HD2 LYS A 19 22.494 1.176 -5.519 1.00 0.00 H new ATOM 0 HD3 LYS A 19 21.935 0.221 -4.159 1.00 0.00 H new ATOM 0 HE2 LYS A 19 21.597 2.296 -2.813 1.00 0.00 H new ATOM 0 HE3 LYS A 19 22.214 3.271 -4.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 19.857 3.284 -4.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 20.403 2.281 -5.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 19.751 1.596 -4.135 1.00 0.00 H new ATOM 256 N PHE A 20 25.161 -0.265 -1.334 1.00 0.00 N ATOM 257 CA PHE A 20 25.957 0.051 -0.170 1.00 0.00 C ATOM 258 C PHE A 20 25.647 -0.959 0.920 1.00 0.00 C ATOM 259 O PHE A 20 24.784 -1.820 0.750 1.00 0.00 O ATOM 260 CB PHE A 20 25.651 1.468 0.321 1.00 0.00 C ATOM 261 CG PHE A 20 26.031 2.462 -0.751 1.00 0.00 C ATOM 262 CD1 PHE A 20 25.075 2.886 -1.681 1.00 0.00 C ATOM 263 CD2 PHE A 20 27.339 2.958 -0.816 1.00 0.00 C ATOM 264 CE1 PHE A 20 25.426 3.806 -2.677 1.00 0.00 C ATOM 265 CE2 PHE A 20 27.690 3.878 -1.811 1.00 0.00 C ATOM 266 CZ PHE A 20 26.734 4.302 -2.742 1.00 0.00 C ATOM 0 H PHE A 20 24.197 0.066 -1.288 1.00 0.00 H new ATOM 0 HA PHE A 20 27.015 0.005 -0.429 1.00 0.00 H new ATOM 0 HB2 PHE A 20 24.592 1.561 0.560 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.204 1.675 1.237 1.00 0.00 H new ATOM 0 HD1 PHE A 20 24.066 2.504 -1.631 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.077 2.631 -0.099 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.688 4.133 -3.395 1.00 0.00 H new ATOM 0 HE2 PHE A 20 28.699 4.261 -1.861 1.00 0.00 H new ATOM 0 HZ PHE A 20 27.005 5.011 -3.510 1.00 0.00 H new ATOM 276 N CYS A 21 26.358 -0.862 2.023 1.00 0.00 N ATOM 277 CA CYS A 21 26.144 -1.780 3.135 1.00 0.00 C ATOM 278 C CYS A 21 26.184 -3.225 2.649 1.00 0.00 C ATOM 279 O CYS A 21 26.677 -3.448 1.557 1.00 0.00 O ATOM 280 CB CYS A 21 24.786 -1.495 3.783 1.00 0.00 C ATOM 281 SG CYS A 21 23.479 -2.343 2.857 1.00 0.00 S ATOM 282 OXT CYS A 21 25.722 -4.086 3.379 1.00 0.00 O ATOM 0 H CYS A 21 27.085 -0.164 2.179 1.00 0.00 H new ATOM 0 HA CYS A 21 26.938 -1.634 3.867 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.789 -1.832 4.819 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.597 -0.422 3.798 1.00 0.00 H new TER 287 CYS A 21