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= 0.336 (180deg=0.128) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 4.200 -5.392 -1.999 1.00 0.00 N HETATM 2 CA ABA A 1 3.506 -4.433 -1.094 1.00 0.00 C HETATM 3 C ABA A 1 3.179 -3.159 -1.861 1.00 0.00 C HETATM 4 O ABA A 1 2.051 -2.668 -1.818 1.00 0.00 O HETATM 5 CB ABA A 1 4.413 -4.102 0.094 1.00 0.00 C HETATM 6 CG ABA A 1 3.860 -4.764 1.359 1.00 0.00 C HETATM 0 HN2 ABA A 1 4.494 -6.303 -1.648 1.00 0.00 H new HETATM 0 HG3 ABA A 1 3.825 -5.844 1.219 1.00 0.00 H new HETATM 0 HG2 ABA A 1 2.855 -4.391 1.555 1.00 0.00 H new HETATM 0 HG1 ABA A 1 4.506 -4.528 2.205 1.00 0.00 H new HETATM 0 HB3 ABA A 1 4.471 -3.022 0.231 1.00 0.00 H new HETATM 0 HA ABA A 1 2.583 -4.881 -0.727 1.00 0.00 H new HETATM 0 H ABA A 1 4.381 -5.137 -2.970 1.00 0.00 H new HETATM 15 N DBU A 2 4.175 -2.625 -2.560 1.00 0.00 N HETATM 16 CA DBU A 2 3.990 -1.445 -3.306 1.00 0.00 C HETATM 17 CB DBU A 2 3.416 -1.287 -4.572 1.00 0.00 C HETATM 18 CG DBU A 2 2.861 -2.409 -5.415 1.00 0.00 C HETATM 19 C DBU A 2 4.520 -0.261 -2.533 1.00 0.00 C HETATM 20 O DBU A 2 5.697 -0.222 -2.173 1.00 0.00 O HETATM 0 HG3 DBU A 2 3.651 -3.129 -5.628 1.00 0.00 H new HETATM 0 HG2 DBU A 2 2.054 -2.904 -4.876 1.00 0.00 H new HETATM 0 HG1 DBU A 2 2.477 -2.005 -6.352 1.00 0.00 H new HETATM 0 HB DBU A 2 3.366 -0.278 -4.980 1.00 0.00 H new ATOM 26 N PRO A 3 3.690 0.710 -2.267 1.00 0.00 N ATOM 27 CA PRO A 3 4.092 1.933 -1.512 1.00 0.00 C ATOM 28 C PRO A 3 4.484 1.625 -0.067 1.00 0.00 C ATOM 29 O PRO A 3 5.256 2.364 0.545 1.00 0.00 O ATOM 30 CB PRO A 3 2.848 2.827 -1.565 1.00 0.00 C ATOM 31 CG PRO A 3 1.705 1.910 -1.850 1.00 0.00 C ATOM 32 CD PRO A 3 2.273 0.743 -2.654 1.00 0.00 C ATOM 0 HA PRO A 3 4.975 2.402 -1.946 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.703 3.352 -0.621 1.00 0.00 H new ATOM 0 HB3 PRO A 3 2.944 3.586 -2.341 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.250 1.558 -0.924 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.926 2.425 -2.412 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.770 -0.193 -2.411 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.154 0.900 -3.726 1.00 0.00 H new ATOM 40 N ALA A 4 3.947 0.534 0.474 1.00 0.00 N ATOM 41 CA ALA A 4 4.255 0.149 1.848 1.00 0.00 C ATOM 42 C ALA A 4 5.507 -0.722 1.896 1.00 0.00 C ATOM 43 O ALA A 4 6.225 -0.741 2.896 1.00 0.00 O ATOM 44 CB ALA A 4 3.076 -0.617 2.452 1.00 0.00 C ATOM 0 H ALA A 4 3.304 -0.092 -0.011 1.00 0.00 H new ATOM 0 HA ALA A 4 4.436 1.055 2.426 1.00 0.00 H new ATOM 0 HB1 ALA A 4 3.313 -0.901 3.477 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.189 0.017 2.447 1.00 0.00 H new ATOM 0 HB3 ALA A 4 2.884 -1.514 1.862 1.00 0.00 H new ATOM 50 N CYS A 5 5.764 -1.436 0.807 1.00 0.00 N ATOM 51 CA CYS A 5 6.934 -2.303 0.726 1.00 0.00 C ATOM 52 C CYS A 5 8.218 -1.483 0.751 1.00 0.00 C ATOM 53 O CYS A 5 9.269 -1.971 1.168 1.00 0.00 O ATOM 54 CB CYS A 5 6.886 -3.141 -0.555 1.00 0.00 C ATOM 55 SG CYS A 5 6.081 -4.731 -0.218 1.00 0.00 S ATOM 0 H CYS A 5 5.181 -1.432 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 5 6.924 -2.966 1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.341 -2.604 -1.332 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.896 -3.306 -0.931 1.00 0.00 H new ATOM 60 N PHE A 6 8.133 -0.241 0.287 1.00 0.00 N ATOM 61 CA PHE A 6 9.305 0.624 0.249 1.00 0.00 C ATOM 62 C PHE A 6 9.907 0.774 1.644 1.00 0.00 C ATOM 63 O PHE A 6 11.109 0.605 1.823 1.00 0.00 O ATOM 64 CB PHE A 6 8.911 2.005 -0.290 1.00 0.00 C ATOM 65 CG PHE A 6 10.149 2.834 -0.559 1.00 0.00 C ATOM 66 CD1 PHE A 6 10.016 4.144 -1.037 1.00 0.00 C ATOM 67 CD2 PHE A 6 11.426 2.299 -0.339 1.00 0.00 C ATOM 68 CE1 PHE A 6 11.156 4.917 -1.295 1.00 0.00 C ATOM 69 CE2 PHE A 6 12.564 3.072 -0.596 1.00 0.00 C ATOM 70 CZ PHE A 6 12.429 4.381 -1.073 1.00 0.00 C ATOM 0 H PHE A 6 7.275 0.185 -0.064 1.00 0.00 H new ATOM 0 HA PHE A 6 10.049 0.172 -0.407 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.332 1.894 -1.207 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.272 2.516 0.430 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.033 4.559 -1.207 1.00 0.00 H new ATOM 0 HD2 PHE A 6 11.532 1.289 0.029 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.052 5.926 -1.665 1.00 0.00 H new ATOM 0 HE2 PHE A 6 13.547 2.658 -0.426 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.308 4.977 -1.270 1.00 0.00 H new HETATM 80 N DBU A 7 9.066 1.075 2.629 1.00 0.00 N HETATM 81 CA DBU A 7 9.526 1.225 3.957 1.00 0.00 C HETATM 82 CB DBU A 7 9.040 0.601 5.113 1.00 0.00 C HETATM 83 CG DBU A 7 7.894 -0.381 5.149 1.00 0.00 C HETATM 84 C DBU A 7 10.686 2.193 4.061 1.00 0.00 C HETATM 85 O DBU A 7 11.531 2.284 3.172 1.00 0.00 O HETATM 0 HG3 DBU A 7 6.991 0.099 4.771 1.00 0.00 H new HETATM 0 HG2 DBU A 7 8.134 -1.243 4.527 1.00 0.00 H new HETATM 0 HG1 DBU A 7 7.728 -0.709 6.175 1.00 0.00 H new HETATM 0 HB DBU A 7 9.526 0.843 6.058 1.00 0.00 H new HETATM 0 H DBU A 7 8.287 0.449 2.427 1.00 0.00 H new ATOM 91 N ILE A 8 10.732 2.931 5.166 1.00 0.00 N ATOM 92 CA ILE A 8 11.805 3.898 5.378 1.00 0.00 C ATOM 93 C ILE A 8 13.140 3.189 5.587 1.00 0.00 C ATOM 94 O ILE A 8 14.168 3.616 5.062 1.00 0.00 O ATOM 95 CB ILE A 8 11.493 4.768 6.597 1.00 0.00 C ATOM 96 CG1 ILE A 8 12.624 5.777 6.804 1.00 0.00 C ATOM 97 CG2 ILE A 8 11.369 3.881 7.838 1.00 0.00 C ATOM 98 CD1 ILE A 8 12.189 6.830 7.824 1.00 0.00 C ATOM 0 H ILE A 8 10.048 2.880 5.921 1.00 0.00 H new ATOM 0 HA ILE A 8 11.877 4.526 4.490 1.00 0.00 H new ATOM 0 HB ILE A 8 10.555 5.299 6.435 1.00 0.00 H new ATOM 0 HG12 ILE A 8 13.522 5.266 7.153 1.00 0.00 H new ATOM 0 HG13 ILE A 8 12.877 6.255 5.858 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.147 4.500 8.707 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.565 3.160 7.691 1.00 0.00 H new ATOM 0 HG23 ILE A 8 12.307 3.350 8.001 1.00 0.00 H new ATOM 0 HD11 ILE A 8 12.995 7.549 7.971 1.00 0.00 H new ATOM 0 HD12 ILE A 8 11.303 7.348 7.457 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.958 6.345 8.772 1.00 0.00 H new ATOM 110 N GLY A 9 13.119 2.106 6.357 1.00 0.00 N ATOM 111 CA GLY A 9 14.337 1.350 6.628 1.00 0.00 C ATOM 112 C GLY A 9 14.482 0.177 5.665 1.00 0.00 C ATOM 113 O GLY A 9 15.576 -0.102 5.172 1.00 0.00 O ATOM 0 H GLY A 9 12.280 1.734 6.801 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.203 2.006 6.539 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.319 0.982 7.654 1.00 0.00 H new ATOM 117 N LEU A 10 13.375 -0.511 5.406 1.00 0.00 N ATOM 118 CA LEU A 10 13.387 -1.656 4.508 1.00 0.00 C ATOM 119 C LEU A 10 13.793 -1.232 3.099 1.00 0.00 C ATOM 120 O LEU A 10 14.609 -1.889 2.454 1.00 0.00 O ATOM 121 CB LEU A 10 11.996 -2.284 4.478 1.00 0.00 C ATOM 122 CG LEU A 10 11.992 -3.496 3.551 1.00 0.00 C ATOM 123 CD1 LEU A 10 12.018 -3.030 2.094 1.00 0.00 C ATOM 124 CD2 LEU A 10 13.221 -4.362 3.832 1.00 0.00 C ATOM 0 H LEU A 10 12.461 -0.295 5.805 1.00 0.00 H new ATOM 0 HA LEU A 10 14.114 -2.383 4.870 1.00 0.00 H new ATOM 0 HB2 LEU A 10 11.701 -2.584 5.484 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.264 -1.552 4.136 1.00 0.00 H new ATOM 0 HG LEU A 10 11.089 -4.080 3.728 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.015 -3.898 1.434 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.139 -2.418 1.892 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.918 -2.442 1.916 1.00 0.00 H new ATOM 0 HD21 LEU A 10 13.216 -5.227 3.169 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.125 -3.778 3.660 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.199 -4.699 4.868 1.00 0.00 H new ATOM 136 N GLY A 11 13.221 -0.128 2.633 1.00 0.00 N ATOM 137 CA GLY A 11 13.536 0.380 1.304 1.00 0.00 C ATOM 138 C GLY A 11 14.983 0.834 1.236 1.00 0.00 C ATOM 139 O GLY A 11 15.660 0.649 0.227 1.00 0.00 O ATOM 0 H GLY A 11 12.542 0.429 3.151 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.357 -0.396 0.560 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.876 1.213 1.061 1.00 0.00 H new ATOM 143 N VAL A 12 15.450 1.429 2.323 1.00 0.00 N ATOM 144 CA VAL A 12 16.818 1.908 2.387 1.00 0.00 C ATOM 145 C VAL A 12 17.789 0.747 2.212 1.00 0.00 C ATOM 146 O VAL A 12 18.741 0.836 1.443 1.00 0.00 O ATOM 147 CB VAL A 12 17.058 2.592 3.733 1.00 0.00 C ATOM 148 CG1 VAL A 12 18.556 2.786 3.953 1.00 0.00 C ATOM 149 CG2 VAL A 12 16.364 3.956 3.741 1.00 0.00 C ATOM 0 H VAL A 12 14.903 1.590 3.169 1.00 0.00 H new ATOM 0 HA VAL A 12 16.983 2.626 1.584 1.00 0.00 H new ATOM 0 HB VAL A 12 16.653 1.969 4.531 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.723 3.274 4.913 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.053 1.816 3.948 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.964 3.407 3.155 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.534 4.445 4.700 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.769 4.575 2.941 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.293 3.820 3.588 1.00 0.00 H new ATOM 159 N GLY A 13 17.536 -0.348 2.917 1.00 0.00 N ATOM 160 CA GLY A 13 18.395 -1.521 2.813 1.00 0.00 C ATOM 161 C GLY A 13 18.315 -2.129 1.416 1.00 0.00 C ATOM 162 O GLY A 13 19.320 -2.560 0.854 1.00 0.00 O ATOM 0 H GLY A 13 16.751 -0.449 3.561 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.425 -1.244 3.035 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.097 -2.262 3.555 1.00 0.00 H new ATOM 166 N ALA A 14 17.109 -2.158 0.861 1.00 0.00 N ATOM 167 CA ALA A 14 16.904 -2.710 -0.471 1.00 0.00 C ATOM 168 C ALA A 14 17.523 -1.804 -1.527 1.00 0.00 C ATOM 169 O ALA A 14 18.101 -2.271 -2.508 1.00 0.00 O ATOM 170 CB ALA A 14 15.408 -2.860 -0.744 1.00 0.00 C ATOM 0 H ALA A 14 16.263 -1.808 1.310 1.00 0.00 H new ATOM 0 HA ALA A 14 17.386 -3.687 -0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.260 -3.273 -1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.969 -3.530 -0.005 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.927 -1.884 -0.681 1.00 0.00 H new ATOM 176 N LEU A 15 17.375 -0.503 -1.317 1.00 0.00 N ATOM 177 CA LEU A 15 17.896 0.484 -2.252 1.00 0.00 C ATOM 178 C LEU A 15 19.292 0.930 -1.860 1.00 0.00 C ATOM 179 O LEU A 15 20.259 0.726 -2.595 1.00 0.00 O ATOM 180 CB LEU A 15 16.982 1.699 -2.240 1.00 0.00 C ATOM 181 CG LEU A 15 15.554 1.256 -2.518 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.638 2.473 -2.473 1.00 0.00 C ATOM 183 CD2 LEU A 15 15.477 0.602 -3.899 1.00 0.00 C ATOM 0 H LEU A 15 16.898 -0.107 -0.507 1.00 0.00 H new ATOM 0 HA LEU A 15 17.938 0.031 -3.243 1.00 0.00 H new ATOM 0 HB2 LEU A 15 17.038 2.201 -1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 15 17.305 2.419 -2.992 1.00 0.00 H new ATOM 0 HG LEU A 15 15.240 0.533 -1.765 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.612 2.164 -2.671 1.00 0.00 H new ATOM 0 HD12 LEU A 15 14.694 2.934 -1.487 1.00 0.00 H new ATOM 0 HD13 LEU A 15 14.952 3.193 -3.228 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.453 0.286 -4.095 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.787 1.319 -4.659 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.136 -0.265 -3.928 1.00 0.00 H new ATOM 195 N PHE A 16 19.380 1.550 -0.694 1.00 0.00 N ATOM 196 CA PHE A 16 20.649 2.044 -0.194 1.00 0.00 C ATOM 197 C PHE A 16 21.511 0.892 0.294 1.00 0.00 C ATOM 198 O PHE A 16 22.735 0.945 0.212 1.00 0.00 O ATOM 199 CB PHE A 16 20.395 3.017 0.952 1.00 0.00 C ATOM 200 CG PHE A 16 21.714 3.411 1.565 1.00 0.00 C ATOM 201 CD1 PHE A 16 22.496 4.406 0.971 1.00 0.00 C ATOM 202 CD2 PHE A 16 22.155 2.768 2.725 1.00 0.00 C ATOM 203 CE1 PHE A 16 23.726 4.760 1.541 1.00 0.00 C ATOM 204 CE2 PHE A 16 23.383 3.121 3.296 1.00 0.00 C ATOM 205 CZ PHE A 16 24.169 4.118 2.703 1.00 0.00 C ATOM 0 H PHE A 16 18.586 1.722 -0.077 1.00 0.00 H new ATOM 0 HA PHE A 16 21.174 2.555 -1.001 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.871 3.900 0.586 1.00 0.00 H new ATOM 0 HB3 PHE A 16 19.754 2.555 1.703 1.00 0.00 H new ATOM 0 HD1 PHE A 16 22.153 4.901 0.075 1.00 0.00 H new ATOM 0 HD2 PHE A 16 21.548 1.999 3.180 1.00 0.00 H new ATOM 0 HE1 PHE A 16 24.332 5.528 1.084 1.00 0.00 H new ATOM 0 HE2 PHE A 16 23.724 2.625 4.193 1.00 0.00 H new ATOM 0 HZ PHE A 16 25.117 4.391 3.143 1.00 0.00 H new HETATM 215 N DAL A 17 20.859 -0.154 0.783 1.00 0.00 N HETATM 216 CA DAL A 17 21.567 -1.326 1.267 1.00 0.00 C HETATM 217 CB DAL A 17 22.802 -0.913 2.074 1.00 0.00 C HETATM 218 C DAL A 17 21.960 -2.218 0.091 1.00 0.00 C HETATM 219 O DAL A 17 22.816 -3.094 0.218 1.00 0.00 O HETATM 0 HB3 DAL A 17 23.472 -0.331 1.441 1.00 0.00 H new HETATM 0 HB2 DAL A 17 22.494 -0.309 2.927 1.00 0.00 H new HETATM 0 HA DAL A 17 20.908 -1.890 1.927 1.00 0.00 H new HETATM 0 H2 DAL A 17 20.011 -0.264 0.226 1.00 0.00 H new ATOM 224 N ALA A 18 21.296 -2.007 -1.050 1.00 0.00 N ATOM 225 CA ALA A 18 21.550 -2.820 -2.243 1.00 0.00 C ATOM 226 C ALA A 18 22.955 -2.615 -2.822 1.00 0.00 C ATOM 227 O ALA A 18 23.607 -3.583 -3.212 1.00 0.00 O ATOM 228 CB ALA A 18 20.513 -2.488 -3.316 1.00 0.00 C ATOM 0 H ALA A 18 20.585 -1.286 -1.172 1.00 0.00 H new ATOM 0 HA ALA A 18 21.476 -3.863 -1.937 1.00 0.00 H new ATOM 0 HB1 ALA A 18 20.701 -3.092 -4.203 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.514 -2.703 -2.936 1.00 0.00 H new ATOM 0 HB3 ALA A 18 20.583 -1.432 -3.575 1.00 0.00 H new ATOM 234 N LYS A 19 23.427 -1.370 -2.877 1.00 0.00 N ATOM 235 CA LYS A 19 24.762 -1.107 -3.415 1.00 0.00 C ATOM 236 C LYS A 19 25.729 -0.852 -2.278 1.00 0.00 C ATOM 237 O LYS A 19 26.897 -1.235 -2.327 1.00 0.00 O ATOM 238 CB LYS A 19 24.744 0.096 -4.361 1.00 0.00 C ATOM 239 CG LYS A 19 23.928 1.233 -3.745 1.00 0.00 C ATOM 240 CD LYS A 19 22.534 1.262 -4.375 1.00 0.00 C ATOM 241 CE LYS A 19 21.757 2.466 -3.841 1.00 0.00 C ATOM 242 NZ LYS A 19 20.432 2.545 -4.518 1.00 0.00 N1+ ATOM 0 H LYS A 19 22.918 -0.544 -2.563 1.00 0.00 H new ATOM 0 HA LYS A 19 25.084 -1.982 -3.980 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.763 0.432 -4.555 1.00 0.00 H new ATOM 0 HB3 LYS A 19 24.315 -0.192 -5.321 1.00 0.00 H new ATOM 0 HG2 LYS A 19 23.848 1.095 -2.667 1.00 0.00 H new ATOM 0 HG3 LYS A 19 24.432 2.186 -3.908 1.00 0.00 H new ATOM 0 HD2 LYS A 19 22.615 1.321 -5.460 1.00 0.00 H new ATOM 0 HD3 LYS A 19 22.000 0.340 -4.145 1.00 0.00 H new ATOM 0 HE2 LYS A 19 21.621 2.375 -2.763 1.00 0.00 H new ATOM 0 HE3 LYS A 19 22.321 3.382 -4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 20.006 3.477 -4.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 20.557 2.412 -5.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 19.807 1.801 -4.146 1.00 0.00 H new ATOM 256 N PHE A 20 25.209 -0.211 -1.249 1.00 0.00 N ATOM 257 CA PHE A 20 25.988 0.101 -0.072 1.00 0.00 C ATOM 258 C PHE A 20 25.685 -0.928 1.002 1.00 0.00 C ATOM 259 O PHE A 20 24.849 -1.809 0.807 1.00 0.00 O ATOM 260 CB PHE A 20 25.653 1.506 0.436 1.00 0.00 C ATOM 261 CG PHE A 20 25.968 2.517 -0.640 1.00 0.00 C ATOM 262 CD1 PHE A 20 24.958 2.965 -1.500 1.00 0.00 C ATOM 263 CD2 PHE A 20 27.273 3.006 -0.780 1.00 0.00 C ATOM 264 CE1 PHE A 20 25.251 3.901 -2.499 1.00 0.00 C ATOM 265 CE2 PHE A 20 27.566 3.942 -1.779 1.00 0.00 C ATOM 266 CZ PHE A 20 26.556 4.389 -2.639 1.00 0.00 C ATOM 0 H PHE A 20 24.240 0.105 -1.207 1.00 0.00 H new ATOM 0 HA PHE A 20 27.049 0.075 -0.321 1.00 0.00 H new ATOM 0 HB2 PHE A 20 24.599 1.565 0.708 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.227 1.726 1.336 1.00 0.00 H new ATOM 0 HD1 PHE A 20 23.952 2.588 -1.393 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.053 2.661 -0.117 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.471 4.246 -3.161 1.00 0.00 H new ATOM 0 HE2 PHE A 20 28.572 4.320 -1.886 1.00 0.00 H new ATOM 0 HZ PHE A 20 26.783 5.110 -3.410 1.00 0.00 H new ATOM 276 N CYS A 21 26.374 -0.824 2.118 1.00 0.00 N ATOM 277 CA CYS A 21 26.168 -1.757 3.218 1.00 0.00 C ATOM 278 C CYS A 21 26.260 -3.199 2.724 1.00 0.00 C ATOM 279 O CYS A 21 25.510 -4.023 3.220 1.00 0.00 O ATOM 280 CB CYS A 21 24.790 -1.515 3.843 1.00 0.00 C ATOM 281 SG CYS A 21 23.520 -2.374 2.874 1.00 0.00 S ATOM 282 OXT CYS A 21 27.080 -3.456 1.858 1.00 0.00 O ATOM 0 H CYS A 21 27.080 -0.108 2.293 1.00 0.00 H new ATOM 0 HA CYS A 21 26.945 -1.594 3.965 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.779 -1.872 4.873 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.577 -0.447 3.874 1.00 0.00 H new TER 287 CYS A 21