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 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 H : A 17 DAL N : A 16 PHE C :(H bumps) USER MOD Single : A 19 LYS NZ :NH3+ -157:sc= 0.27 (180deg=-0.427) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 5.101 -4.867 -1.333 1.00 0.00 N HETATM 2 CA ABA A 1 4.171 -3.710 -1.459 1.00 0.00 C HETATM 3 C ABA A 1 4.790 -2.659 -2.373 1.00 0.00 C HETATM 4 O ABA A 1 4.788 -1.470 -2.053 1.00 0.00 O HETATM 5 CB ABA A 1 3.916 -3.106 -0.077 1.00 0.00 C HETATM 6 CG ABA A 1 2.514 -3.495 0.393 1.00 0.00 C HETATM 0 HN2 ABA A 1 4.844 -5.667 -0.754 1.00 0.00 H new HETATM 0 HG3 ABA A 1 2.437 -4.581 0.450 1.00 0.00 H new HETATM 0 HG2 ABA A 1 1.775 -3.116 -0.313 1.00 0.00 H new HETATM 0 HG1 ABA A 1 2.328 -3.066 1.378 1.00 0.00 H new HETATM 0 HB3 ABA A 1 4.010 -2.021 -0.119 1.00 0.00 H new HETATM 0 HA ABA A 1 3.226 -4.047 -1.884 1.00 0.00 H new HETATM 0 H ABA A 1 5.994 -4.859 -1.825 1.00 0.00 H new HETATM 15 N DBU A 2 5.318 -3.106 -3.510 1.00 0.00 N HETATM 16 CA DBU A 2 5.922 -2.230 -4.436 1.00 0.00 C HETATM 17 CB DBU A 2 6.040 -2.357 -5.825 1.00 0.00 C HETATM 18 CG DBU A 2 5.516 -3.519 -6.635 1.00 0.00 C HETATM 19 C DBU A 2 6.482 -1.026 -3.717 1.00 0.00 C HETATM 20 O DBU A 2 7.208 -1.162 -2.732 1.00 0.00 O HETATM 0 HG3 DBU A 2 5.988 -4.441 -6.296 1.00 0.00 H new HETATM 0 HG2 DBU A 2 4.436 -3.595 -6.505 1.00 0.00 H new HETATM 0 HG1 DBU A 2 5.744 -3.360 -7.689 1.00 0.00 H new HETATM 0 HB DBU A 2 6.549 -1.557 -6.363 1.00 0.00 H new HETATM 0 H DBU A 2 4.888 -3.972 -3.833 1.00 0.00 H new ATOM 26 N PRO A 3 6.164 0.152 -4.177 1.00 0.00 N ATOM 27 CA PRO A 3 6.646 1.421 -3.553 1.00 0.00 C ATOM 28 C PRO A 3 6.106 1.611 -2.140 1.00 0.00 C ATOM 29 O PRO A 3 6.734 2.266 -1.308 1.00 0.00 O ATOM 30 CB PRO A 3 6.123 2.515 -4.489 1.00 0.00 C ATOM 31 CG PRO A 3 4.983 1.893 -5.228 1.00 0.00 C ATOM 32 CD PRO A 3 5.305 0.405 -5.341 1.00 0.00 C ATOM 0 HA PRO A 3 7.731 1.432 -3.444 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.796 3.390 -3.927 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.901 2.849 -5.176 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.044 2.048 -4.696 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.868 2.342 -6.215 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.402 -0.205 -5.314 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.817 0.175 -6.275 1.00 0.00 H new ATOM 40 N ALA A 4 4.940 1.033 -1.874 1.00 0.00 N ATOM 41 CA ALA A 4 4.332 1.144 -0.556 1.00 0.00 C ATOM 42 C ALA A 4 5.120 0.315 0.452 1.00 0.00 C ATOM 43 O ALA A 4 5.022 0.527 1.660 1.00 0.00 O ATOM 44 CB ALA A 4 2.880 0.662 -0.604 1.00 0.00 C ATOM 0 H ALA A 4 4.402 0.488 -2.548 1.00 0.00 H new ATOM 0 HA ALA A 4 4.348 2.189 -0.248 1.00 0.00 H new ATOM 0 HB1 ALA A 4 2.435 0.749 0.387 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.317 1.273 -1.310 1.00 0.00 H new ATOM 0 HB3 ALA A 4 2.853 -0.380 -0.923 1.00 0.00 H new ATOM 50 N CYS A 5 5.902 -0.630 -0.063 1.00 0.00 N ATOM 51 CA CYS A 5 6.711 -1.492 0.787 1.00 0.00 C ATOM 52 C CYS A 5 8.173 -1.060 0.742 1.00 0.00 C ATOM 53 O CYS A 5 9.075 -1.884 0.880 1.00 0.00 O ATOM 54 CB CYS A 5 6.597 -2.943 0.315 1.00 0.00 C ATOM 55 SG CYS A 5 5.157 -3.722 1.088 1.00 0.00 S ATOM 0 H CYS A 5 5.991 -0.816 -1.062 1.00 0.00 H new ATOM 0 HA CYS A 5 6.346 -1.411 1.811 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.502 -2.977 -0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.502 -3.492 0.573 1.00 0.00 H new ATOM 60 N PHE A 6 8.402 0.236 0.543 1.00 0.00 N ATOM 61 CA PHE A 6 9.764 0.747 0.477 1.00 0.00 C ATOM 62 C PHE A 6 10.509 0.434 1.768 1.00 0.00 C ATOM 63 O PHE A 6 11.627 -0.073 1.733 1.00 0.00 O ATOM 64 CB PHE A 6 9.751 2.262 0.241 1.00 0.00 C ATOM 65 CG PHE A 6 11.045 2.865 0.739 1.00 0.00 C ATOM 66 CD1 PHE A 6 12.241 2.145 0.631 1.00 0.00 C ATOM 67 CD2 PHE A 6 11.045 4.140 1.312 1.00 0.00 C ATOM 68 CE1 PHE A 6 13.437 2.701 1.097 1.00 0.00 C ATOM 69 CE2 PHE A 6 12.241 4.699 1.776 1.00 0.00 C ATOM 70 CZ PHE A 6 13.439 3.979 1.670 1.00 0.00 C ATOM 0 H PHE A 6 7.673 0.940 0.427 1.00 0.00 H new ATOM 0 HA PHE A 6 10.275 0.262 -0.354 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.625 2.474 -0.821 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.905 2.713 0.759 1.00 0.00 H new ATOM 0 HD1 PHE A 6 12.240 1.160 0.188 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.122 4.694 1.397 1.00 0.00 H new ATOM 0 HE1 PHE A 6 14.359 2.145 1.015 1.00 0.00 H new ATOM 0 HE2 PHE A 6 12.241 5.685 2.216 1.00 0.00 H new ATOM 0 HZ PHE A 6 14.362 4.409 2.030 1.00 0.00 H new HETATM 80 N DBU A 7 9.883 0.733 2.901 1.00 0.00 N HETATM 81 CA DBU A 7 10.494 0.477 4.147 1.00 0.00 C HETATM 82 CB DBU A 7 10.596 -0.749 4.811 1.00 0.00 C HETATM 83 CG DBU A 7 10.034 -2.029 4.246 1.00 0.00 C HETATM 84 C DBU A 7 11.071 1.738 4.745 1.00 0.00 C HETATM 85 O DBU A 7 12.072 2.279 4.277 1.00 0.00 O HETATM 0 HG3 DBU A 7 8.958 -1.924 4.107 1.00 0.00 H new HETATM 0 HG2 DBU A 7 10.505 -2.240 3.286 1.00 0.00 H new HETATM 0 HG1 DBU A 7 10.233 -2.849 4.936 1.00 0.00 H new HETATM 0 HB DBU A 7 11.102 -0.781 5.776 1.00 0.00 H new ATOM 91 N ILE A 8 10.424 2.218 5.800 1.00 0.00 N ATOM 92 CA ILE A 8 10.875 3.433 6.470 1.00 0.00 C ATOM 93 C ILE A 8 12.257 3.238 7.088 1.00 0.00 C ATOM 94 O ILE A 8 13.125 4.102 6.973 1.00 0.00 O ATOM 95 CB ILE A 8 9.875 3.824 7.558 1.00 0.00 C ATOM 96 CG1 ILE A 8 8.561 4.257 6.906 1.00 0.00 C ATOM 97 CG2 ILE A 8 10.442 4.985 8.378 1.00 0.00 C ATOM 98 CD1 ILE A 8 7.464 4.328 7.969 1.00 0.00 C ATOM 0 H ILE A 8 9.593 1.790 6.208 1.00 0.00 H new ATOM 0 HA ILE A 8 10.940 4.229 5.728 1.00 0.00 H new ATOM 0 HB ILE A 8 9.695 2.971 8.212 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.683 5.229 6.428 1.00 0.00 H new ATOM 0 HG13 ILE A 8 8.280 3.551 6.125 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.729 5.264 9.154 1.00 0.00 H new ATOM 0 HG22 ILE A 8 11.381 4.680 8.840 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.620 5.839 7.725 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.527 4.637 7.505 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.337 3.347 8.426 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.745 5.051 8.734 1.00 0.00 H new ATOM 110 N GLY A 9 12.457 2.099 7.745 1.00 0.00 N ATOM 111 CA GLY A 9 13.742 1.810 8.375 1.00 0.00 C ATOM 112 C GLY A 9 14.563 0.855 7.516 1.00 0.00 C ATOM 113 O GLY A 9 15.562 1.247 6.917 1.00 0.00 O ATOM 0 H GLY A 9 11.754 1.368 7.855 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.295 2.737 8.526 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.579 1.372 9.360 1.00 0.00 H new ATOM 117 N LEU A 10 14.126 -0.399 7.458 1.00 0.00 N ATOM 118 CA LEU A 10 14.818 -1.406 6.663 1.00 0.00 C ATOM 119 C LEU A 10 14.789 -1.036 5.187 1.00 0.00 C ATOM 120 O LEU A 10 15.769 -1.220 4.468 1.00 0.00 O ATOM 121 CB LEU A 10 14.163 -2.777 6.876 1.00 0.00 C ATOM 122 CG LEU A 10 13.085 -3.020 5.814 1.00 0.00 C ATOM 123 CD1 LEU A 10 13.737 -3.413 4.486 1.00 0.00 C ATOM 124 CD2 LEU A 10 12.166 -4.148 6.282 1.00 0.00 C ATOM 0 H LEU A 10 13.300 -0.741 7.950 1.00 0.00 H new ATOM 0 HA LEU A 10 15.858 -1.452 6.986 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.918 -3.561 6.824 1.00 0.00 H new ATOM 0 HB3 LEU A 10 13.721 -2.826 7.871 1.00 0.00 H new ATOM 0 HG LEU A 10 12.508 -2.106 5.670 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.963 -3.584 3.737 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.395 -2.610 4.152 1.00 0.00 H new ATOM 0 HD13 LEU A 10 14.318 -4.325 4.622 1.00 0.00 H new ATOM 0 HD21 LEU A 10 11.397 -4.326 5.531 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.750 -5.057 6.426 1.00 0.00 H new ATOM 0 HD23 LEU A 10 11.695 -3.867 7.224 1.00 0.00 H new ATOM 136 N GLY A 11 13.654 -0.519 4.739 1.00 0.00 N ATOM 137 CA GLY A 11 13.502 -0.130 3.347 1.00 0.00 C ATOM 138 C GLY A 11 14.813 0.395 2.777 1.00 0.00 C ATOM 139 O GLY A 11 15.141 0.140 1.620 1.00 0.00 O ATOM 0 H GLY A 11 12.829 -0.360 5.317 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.165 -0.986 2.762 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.732 0.637 3.263 1.00 0.00 H new ATOM 143 N VAL A 12 15.559 1.129 3.593 1.00 0.00 N ATOM 144 CA VAL A 12 16.832 1.686 3.153 1.00 0.00 C ATOM 145 C VAL A 12 17.793 0.567 2.767 1.00 0.00 C ATOM 146 O VAL A 12 18.481 0.659 1.758 1.00 0.00 O ATOM 147 CB VAL A 12 17.444 2.532 4.274 1.00 0.00 C ATOM 148 CG1 VAL A 12 17.737 1.643 5.482 1.00 0.00 C ATOM 149 CG2 VAL A 12 18.746 3.173 3.787 1.00 0.00 C ATOM 0 H VAL A 12 15.307 1.351 4.556 1.00 0.00 H new ATOM 0 HA VAL A 12 16.657 2.316 2.281 1.00 0.00 H new ATOM 0 HB VAL A 12 16.741 3.315 4.558 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.172 2.245 6.280 1.00 0.00 H new ATOM 0 HG12 VAL A 12 16.810 1.190 5.834 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.438 0.859 5.195 1.00 0.00 H new ATOM 0 HG21 VAL A 12 19.178 3.774 4.588 1.00 0.00 H new ATOM 0 HG22 VAL A 12 19.450 2.393 3.499 1.00 0.00 H new ATOM 0 HG23 VAL A 12 18.539 3.810 2.927 1.00 0.00 H new ATOM 159 N GLY A 13 17.830 -0.491 3.572 1.00 0.00 N ATOM 160 CA GLY A 13 18.708 -1.621 3.285 1.00 0.00 C ATOM 161 C GLY A 13 18.285 -2.320 1.994 1.00 0.00 C ATOM 162 O GLY A 13 19.115 -2.627 1.142 1.00 0.00 O ATOM 0 H GLY A 13 17.269 -0.590 4.418 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.738 -1.274 3.196 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.680 -2.329 4.113 1.00 0.00 H new ATOM 166 N ALA A 14 16.991 -2.566 1.850 1.00 0.00 N ATOM 167 CA ALA A 14 16.485 -3.220 0.650 1.00 0.00 C ATOM 168 C ALA A 14 16.638 -2.296 -0.557 1.00 0.00 C ATOM 169 O ALA A 14 16.991 -2.736 -1.651 1.00 0.00 O ATOM 170 CB ALA A 14 15.014 -3.592 0.835 1.00 0.00 C ATOM 0 H ALA A 14 16.279 -2.326 2.540 1.00 0.00 H new ATOM 0 HA ALA A 14 17.062 -4.128 0.477 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.646 -4.080 -0.067 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.914 -4.271 1.681 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.432 -2.690 1.023 1.00 0.00 H new ATOM 176 N LEU A 15 16.369 -1.011 -0.340 1.00 0.00 N ATOM 177 CA LEU A 15 16.474 -0.013 -1.401 1.00 0.00 C ATOM 178 C LEU A 15 17.898 0.521 -1.503 1.00 0.00 C ATOM 179 O LEU A 15 18.599 0.278 -2.487 1.00 0.00 O ATOM 180 CB LEU A 15 15.500 1.136 -1.110 1.00 0.00 C ATOM 181 CG LEU A 15 16.014 2.442 -1.720 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.874 3.138 -2.458 1.00 0.00 C ATOM 183 CD2 LEU A 15 16.528 3.355 -0.608 1.00 0.00 C ATOM 0 H LEU A 15 16.076 -0.636 0.562 1.00 0.00 H new ATOM 0 HA LEU A 15 16.219 -0.479 -2.353 1.00 0.00 H new ATOM 0 HB2 LEU A 15 14.517 0.899 -1.518 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.379 1.254 -0.033 1.00 0.00 H new ATOM 0 HG LEU A 15 16.823 2.225 -2.417 1.00 0.00 H new ATOM 0 HD11 LEU A 15 15.237 4.069 -2.894 1.00 0.00 H new ATOM 0 HD12 LEU A 15 14.502 2.488 -3.250 1.00 0.00 H new ATOM 0 HD13 LEU A 15 14.067 3.356 -1.758 1.00 0.00 H new ATOM 0 HD21 LEU A 15 16.894 4.286 -1.041 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.718 3.573 0.088 1.00 0.00 H new ATOM 0 HD23 LEU A 15 17.339 2.859 -0.076 1.00 0.00 H new ATOM 195 N PHE A 16 18.315 1.255 -0.480 1.00 0.00 N ATOM 196 CA PHE A 16 19.652 1.833 -0.454 1.00 0.00 C ATOM 197 C PHE A 16 20.707 0.767 -0.181 1.00 0.00 C ATOM 198 O PHE A 16 21.837 0.878 -0.647 1.00 0.00 O ATOM 199 CB PHE A 16 19.734 2.905 0.631 1.00 0.00 C ATOM 200 CG PHE A 16 21.181 3.257 0.880 1.00 0.00 C ATOM 201 CD1 PHE A 16 21.853 4.130 0.016 1.00 0.00 C ATOM 202 CD2 PHE A 16 21.851 2.706 1.978 1.00 0.00 C ATOM 203 CE1 PHE A 16 23.195 4.451 0.251 1.00 0.00 C ATOM 204 CE2 PHE A 16 23.193 3.027 2.214 1.00 0.00 C ATOM 205 CZ PHE A 16 23.865 3.900 1.350 1.00 0.00 C ATOM 0 H PHE A 16 17.748 1.464 0.342 1.00 0.00 H new ATOM 0 HA PHE A 16 19.845 2.275 -1.431 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.180 3.792 0.324 1.00 0.00 H new ATOM 0 HB3 PHE A 16 19.273 2.544 1.550 1.00 0.00 H new ATOM 0 HD1 PHE A 16 21.336 4.556 -0.831 1.00 0.00 H new ATOM 0 HD2 PHE A 16 21.332 2.032 2.644 1.00 0.00 H new ATOM 0 HE1 PHE A 16 23.714 5.124 -0.416 1.00 0.00 H new ATOM 0 HE2 PHE A 16 23.709 2.602 3.062 1.00 0.00 H new ATOM 0 HZ PHE A 16 24.900 4.148 1.531 1.00 0.00 H new HETATM 215 N DAL A 17 20.336 -0.264 0.567 1.00 0.00 N HETATM 216 CA DAL A 17 21.273 -1.332 0.882 1.00 0.00 C HETATM 217 CB DAL A 17 22.613 -0.737 1.315 1.00 0.00 C HETATM 218 C DAL A 17 21.462 -2.247 -0.330 1.00 0.00 C HETATM 219 O DAL A 17 22.406 -3.034 -0.386 1.00 0.00 O HETATM 0 HB3 DAL A 17 23.019 -0.129 0.507 1.00 0.00 H new HETATM 0 HB2 DAL A 17 22.467 -0.115 2.198 1.00 0.00 H new HETATM 0 HA DAL A 17 20.870 -1.926 1.702 1.00 0.00 H new HETATM 0 H2 DAL A 17 19.390 -0.490 0.260 1.00 0.00 H new ATOM 224 N ALA A 18 20.534 -2.151 -1.285 1.00 0.00 N ATOM 225 CA ALA A 18 20.578 -2.988 -2.483 1.00 0.00 C ATOM 226 C ALA A 18 21.764 -2.652 -3.393 1.00 0.00 C ATOM 227 O ALA A 18 22.408 -3.554 -3.930 1.00 0.00 O ATOM 228 CB ALA A 18 19.276 -2.820 -3.271 1.00 0.00 C ATOM 0 H ALA A 18 19.746 -1.504 -1.251 1.00 0.00 H new ATOM 0 HA ALA A 18 20.700 -4.019 -2.152 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.308 -3.444 -4.164 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.433 -3.120 -2.649 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.159 -1.776 -3.562 1.00 0.00 H new ATOM 234 N LYS A 19 22.059 -1.366 -3.567 1.00 0.00 N ATOM 235 CA LYS A 19 23.177 -0.967 -4.417 1.00 0.00 C ATOM 236 C LYS A 19 24.352 -0.537 -3.556 1.00 0.00 C ATOM 237 O LYS A 19 25.514 -0.762 -3.889 1.00 0.00 O ATOM 238 CB LYS A 19 22.759 0.180 -5.345 1.00 0.00 C ATOM 239 CG LYS A 19 21.880 1.175 -4.581 1.00 0.00 C ATOM 240 CD LYS A 19 20.410 0.958 -4.957 1.00 0.00 C ATOM 241 CE LYS A 19 19.545 2.024 -4.277 1.00 0.00 C ATOM 242 NZ LYS A 19 18.119 1.851 -4.679 1.00 0.00 N1+ ATOM 0 H LYS A 19 21.549 -0.594 -3.138 1.00 0.00 H new ATOM 0 HA LYS A 19 23.475 -1.819 -5.028 1.00 0.00 H new ATOM 0 HB2 LYS A 19 23.643 0.686 -5.733 1.00 0.00 H new ATOM 0 HB3 LYS A 19 22.215 -0.215 -6.203 1.00 0.00 H new ATOM 0 HG2 LYS A 19 22.014 1.044 -3.507 1.00 0.00 H new ATOM 0 HG3 LYS A 19 22.179 2.196 -4.817 1.00 0.00 H new ATOM 0 HD2 LYS A 19 20.289 1.012 -6.039 1.00 0.00 H new ATOM 0 HD3 LYS A 19 20.088 -0.037 -4.649 1.00 0.00 H new ATOM 0 HE2 LYS A 19 19.639 1.945 -3.194 1.00 0.00 H new ATOM 0 HE3 LYS A 19 19.892 3.019 -4.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 17.612 2.751 -4.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 18.072 1.560 -5.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 17.677 1.121 -4.085 1.00 0.00 H new ATOM 256 N PHE A 20 24.014 0.084 -2.442 1.00 0.00 N ATOM 257 CA PHE A 20 24.991 0.566 -1.490 1.00 0.00 C ATOM 258 C PHE A 20 25.123 -0.428 -0.355 1.00 0.00 C ATOM 259 O PHE A 20 24.450 -1.454 -0.347 1.00 0.00 O ATOM 260 CB PHE A 20 24.562 1.922 -0.935 1.00 0.00 C ATOM 261 CG PHE A 20 24.495 2.928 -2.058 1.00 0.00 C ATOM 262 CD1 PHE A 20 23.290 3.138 -2.740 1.00 0.00 C ATOM 263 CD2 PHE A 20 25.637 3.653 -2.416 1.00 0.00 C ATOM 264 CE1 PHE A 20 23.228 4.074 -3.779 1.00 0.00 C ATOM 265 CE2 PHE A 20 25.575 4.590 -3.456 1.00 0.00 C ATOM 266 CZ PHE A 20 24.370 4.801 -4.137 1.00 0.00 C ATOM 0 H PHE A 20 23.048 0.268 -2.172 1.00 0.00 H new ATOM 0 HA PHE A 20 25.952 0.678 -1.993 1.00 0.00 H new ATOM 0 HB2 PHE A 20 23.589 1.837 -0.450 1.00 0.00 H new ATOM 0 HB3 PHE A 20 25.269 2.256 -0.175 1.00 0.00 H new ATOM 0 HD1 PHE A 20 22.409 2.578 -2.464 1.00 0.00 H new ATOM 0 HD2 PHE A 20 26.566 3.490 -1.891 1.00 0.00 H new ATOM 0 HE1 PHE A 20 22.299 4.236 -4.305 1.00 0.00 H new ATOM 0 HE2 PHE A 20 26.457 5.149 -3.732 1.00 0.00 H new ATOM 0 HZ PHE A 20 24.321 5.524 -4.938 1.00 0.00 H new ATOM 276 N CYS A 21 25.998 -0.122 0.586 1.00 0.00 N ATOM 277 CA CYS A 21 26.220 -0.991 1.740 1.00 0.00 C ATOM 278 C CYS A 21 26.540 -2.413 1.290 1.00 0.00 C ATOM 279 O CYS A 21 25.703 -3.012 0.634 1.00 0.00 O ATOM 280 CB CYS A 21 24.977 -0.991 2.649 1.00 0.00 C ATOM 281 SG CYS A 21 23.686 -2.055 1.948 1.00 0.00 S ATOM 282 OXT CYS A 21 27.620 -2.881 1.608 1.00 0.00 O ATOM 0 H CYS A 21 26.570 0.722 0.578 1.00 0.00 H new ATOM 0 HA CYS A 21 27.072 -0.607 2.302 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.246 -1.342 3.645 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.599 0.025 2.761 1.00 0.00 H new TER 287 CYS A 21