USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 128 hydrogens (0 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 Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 171:sc=-0.00861 (180deg=-0.114) USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 10.574 1.199 -0.147 1.00 0.00 N ATOM 26 CA TRP A 2 9.421 1.721 -0.855 1.00 0.00 C ATOM 27 C TRP A 2 8.134 1.449 -0.121 1.00 0.00 C ATOM 28 O TRP A 2 7.786 0.300 0.146 1.00 0.00 O ATOM 29 CB TRP A 2 9.354 1.177 -2.294 1.00 0.00 C ATOM 30 CG TRP A 2 8.253 1.796 -3.143 1.00 0.00 C ATOM 31 CD1 TRP A 2 7.802 3.088 -3.096 1.00 0.00 C ATOM 32 CD2 TRP A 2 7.504 1.160 -4.189 1.00 0.00 C ATOM 33 NE1 TRP A 2 6.802 3.280 -4.018 1.00 0.00 N ATOM 34 CE2 TRP A 2 6.602 2.116 -4.704 1.00 0.00 C ATOM 35 CE3 TRP A 2 7.498 -0.120 -4.734 1.00 0.00 C ATOM 36 CZ2 TRP A 2 5.714 1.824 -5.731 1.00 0.00 C ATOM 37 CZ3 TRP A 2 6.613 -0.407 -5.758 1.00 0.00 C ATOM 38 CH2 TRP A 2 5.734 0.561 -6.244 1.00 0.00 C ATOM 0 HA TRP A 2 9.545 2.803 -0.905 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.314 1.350 -2.781 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.205 0.098 -2.256 1.00 0.00 H new ATOM 0 HD1 TRP A 2 8.179 3.849 -2.428 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.292 4.151 -4.166 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.173 -0.877 -4.364 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.032 2.571 -6.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 6.603 -1.397 -6.188 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.055 0.305 -7.044 1.00 0.00 H new ATOM 49 N CYS A 3 7.456 2.504 0.220 1.00 0.00 N ATOM 50 CA CYS A 3 6.158 2.436 0.815 1.00 0.00 C ATOM 51 C CYS A 3 5.153 2.928 -0.190 1.00 0.00 C ATOM 52 O CYS A 3 5.240 4.063 -0.662 1.00 0.00 O ATOM 53 CB CYS A 3 6.082 3.288 2.083 1.00 0.00 C ATOM 54 SG CYS A 3 7.156 2.733 3.445 1.00 0.00 S ATOM 0 H CYS A 3 7.799 3.456 0.089 1.00 0.00 H new ATOM 0 HA CYS A 3 5.948 1.405 1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.343 4.315 1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.050 3.299 2.435 1.00 0.00 H new ATOM 59 N PHE A 4 4.243 2.090 -0.542 1.00 0.00 N ATOM 60 CA PHE A 4 3.228 2.436 -1.485 1.00 0.00 C ATOM 61 C PHE A 4 1.870 2.222 -0.878 1.00 0.00 C ATOM 62 O PHE A 4 1.685 1.332 -0.036 1.00 0.00 O ATOM 63 CB PHE A 4 3.404 1.676 -2.819 1.00 0.00 C ATOM 64 CG PHE A 4 3.519 0.172 -2.706 1.00 0.00 C ATOM 65 CD1 PHE A 4 2.414 -0.641 -2.879 1.00 0.00 C ATOM 66 CD2 PHE A 4 4.741 -0.420 -2.438 1.00 0.00 C ATOM 67 CE1 PHE A 4 2.525 -2.014 -2.787 1.00 0.00 C ATOM 68 CE2 PHE A 4 4.859 -1.788 -2.342 1.00 0.00 C ATOM 69 CZ PHE A 4 3.748 -2.588 -2.518 1.00 0.00 C ATOM 0 H PHE A 4 4.178 1.137 -0.184 1.00 0.00 H new ATOM 0 HA PHE A 4 3.323 3.494 -1.728 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.557 1.910 -3.464 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.297 2.054 -3.316 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.452 -0.196 -3.089 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.615 0.200 -2.302 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.654 -2.637 -2.926 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.819 -2.235 -2.129 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.837 -3.662 -2.445 1.00 0.00 H new ATOM 79 N ARG A 5 0.943 3.049 -1.252 1.00 0.00 N ATOM 80 CA ARG A 5 -0.383 2.958 -0.728 1.00 0.00 C ATOM 81 C ARG A 5 -1.288 2.418 -1.795 1.00 0.00 C ATOM 82 O ARG A 5 -1.347 2.962 -2.898 1.00 0.00 O ATOM 83 CB ARG A 5 -0.884 4.322 -0.258 1.00 0.00 C ATOM 84 CG ARG A 5 -2.227 4.266 0.455 1.00 0.00 C ATOM 85 CD ARG A 5 -2.740 5.652 0.797 1.00 0.00 C ATOM 86 NE ARG A 5 -3.066 6.424 -0.398 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.771 7.553 -0.420 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.191 8.112 0.710 1.00 0.00 N ATOM 89 NH2 ARG A 5 -4.041 8.131 -1.574 1.00 0.00 N ATOM 0 H ARG A 5 1.084 3.802 -1.926 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.379 2.291 0.134 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.144 4.760 0.412 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.967 4.986 -1.119 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.953 3.755 -0.177 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.130 3.679 1.368 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.626 5.566 1.426 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.987 6.184 1.378 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.725 6.069 -1.291 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.974 7.676 1.606 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.730 8.977 0.681 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.710 7.713 -2.444 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.581 8.996 -1.597 1.00 0.00 H new ATOM 103 N VAL A 6 -1.946 1.351 -1.497 1.00 0.00 N ATOM 104 CA VAL A 6 -2.867 0.764 -2.419 1.00 0.00 C ATOM 105 C VAL A 6 -4.259 1.005 -1.902 1.00 0.00 C ATOM 106 O VAL A 6 -4.532 0.740 -0.732 1.00 0.00 O ATOM 107 CB VAL A 6 -2.632 -0.761 -2.582 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.597 -1.360 -3.593 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.197 -1.050 -2.988 1.00 0.00 C ATOM 0 H VAL A 6 -1.864 0.858 -0.608 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.723 1.221 -3.398 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.817 -1.227 -1.614 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.409 -2.430 -3.686 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.622 -1.200 -3.257 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.453 -0.881 -4.561 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.059 -2.126 -3.095 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.982 -0.560 -3.937 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.519 -0.672 -2.223 1.00 0.00 H new ATOM 119 N CYS A 7 -5.105 1.532 -2.732 1.00 0.00 N ATOM 120 CA CYS A 7 -6.472 1.775 -2.367 1.00 0.00 C ATOM 121 C CYS A 7 -7.383 1.000 -3.271 1.00 0.00 C ATOM 122 O CYS A 7 -7.474 1.285 -4.465 1.00 0.00 O ATOM 123 CB CYS A 7 -6.817 3.268 -2.409 1.00 0.00 C ATOM 124 SG CYS A 7 -5.902 4.299 -1.212 1.00 0.00 S ATOM 0 H CYS A 7 -4.869 1.808 -3.685 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.611 1.441 -1.339 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.623 3.643 -3.414 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.885 3.385 -2.226 1.00 0.00 H new ATOM 129 N TYR A 8 -8.019 -0.004 -2.732 1.00 0.00 N ATOM 130 CA TYR A 8 -8.927 -0.788 -3.505 1.00 0.00 C ATOM 131 C TYR A 8 -10.315 -0.732 -2.880 1.00 0.00 C ATOM 132 O TYR A 8 -10.510 -1.130 -1.724 1.00 0.00 O ATOM 133 CB TYR A 8 -8.408 -2.237 -3.701 1.00 0.00 C ATOM 134 CG TYR A 8 -8.438 -3.148 -2.487 1.00 0.00 C ATOM 135 CD1 TYR A 8 -7.462 -3.080 -1.512 1.00 0.00 C ATOM 136 CD2 TYR A 8 -9.447 -4.090 -2.340 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.491 -3.924 -0.419 1.00 0.00 C ATOM 138 CE2 TYR A 8 -9.486 -4.932 -1.255 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.506 -4.847 -0.297 1.00 0.00 C ATOM 140 OH TYR A 8 -8.540 -5.681 0.789 1.00 0.00 O ATOM 0 H TYR A 8 -7.921 -0.294 -1.759 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.999 -0.366 -4.507 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.997 -2.704 -4.490 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.380 -2.183 -4.059 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.665 -2.357 -1.606 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.217 -4.162 -3.094 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.722 -3.860 0.336 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.282 -5.656 -1.156 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.320 -6.271 0.724 1.00 0.00 H new ATOM 150 N ARG A 9 -11.243 -0.113 -3.606 1.00 0.00 N ATOM 151 CA ARG A 9 -12.663 0.018 -3.209 1.00 0.00 C ATOM 152 C ARG A 9 -12.816 0.831 -1.912 1.00 0.00 C ATOM 153 O ARG A 9 -13.855 0.780 -1.248 1.00 0.00 O ATOM 154 CB ARG A 9 -13.321 -1.366 -3.042 1.00 0.00 C ATOM 155 CG ARG A 9 -13.235 -2.267 -4.268 1.00 0.00 C ATOM 156 CD ARG A 9 -13.918 -1.672 -5.486 1.00 0.00 C ATOM 157 NE ARG A 9 -15.362 -1.495 -5.296 1.00 0.00 N ATOM 158 CZ ARG A 9 -16.234 -1.256 -6.284 1.00 0.00 C ATOM 159 NH1 ARG A 9 -15.815 -1.170 -7.540 1.00 0.00 N ATOM 160 NH2 ARG A 9 -17.518 -1.124 -6.012 1.00 0.00 N ATOM 0 H ARG A 9 -11.036 0.323 -4.505 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.171 0.555 -4.010 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.853 -1.876 -2.200 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.371 -1.225 -2.785 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.187 -2.456 -4.501 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.689 -3.231 -4.037 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.465 -0.708 -5.716 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.746 -2.319 -6.346 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.727 -1.558 -4.346 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.825 -1.286 -7.756 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.483 -0.988 -8.289 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.846 -1.204 -5.050 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.183 -0.942 -6.764 1.00 0.00 H new ATOM 174 N GLY A 10 -11.804 1.598 -1.577 1.00 0.00 N ATOM 175 CA GLY A 10 -11.846 2.366 -0.362 1.00 0.00 C ATOM 176 C GLY A 10 -10.901 1.840 0.693 1.00 0.00 C ATOM 177 O GLY A 10 -10.701 2.477 1.735 1.00 0.00 O ATOM 0 H GLY A 10 -10.951 1.704 -2.125 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.595 3.403 -0.584 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.863 2.361 0.031 1.00 0.00 H new ATOM 181 N ILE A 11 -10.331 0.682 0.457 1.00 0.00 N ATOM 182 CA ILE A 11 -9.379 0.126 1.394 1.00 0.00 C ATOM 183 C ILE A 11 -7.994 0.551 1.014 1.00 0.00 C ATOM 184 O ILE A 11 -7.432 0.079 0.027 1.00 0.00 O ATOM 185 CB ILE A 11 -9.455 -1.425 1.510 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.839 -1.853 2.000 1.00 0.00 C ATOM 187 CG2 ILE A 11 -8.366 -1.962 2.457 1.00 0.00 C ATOM 188 CD1 ILE A 11 -11.203 -1.301 3.372 1.00 0.00 C ATOM 0 H ILE A 11 -10.507 0.109 -0.368 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.638 0.516 2.378 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.284 -1.848 0.520 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.587 -1.527 1.277 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.882 -2.942 2.034 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.442 -3.048 2.520 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.383 -1.688 2.073 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.501 -1.531 3.449 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -12.198 -1.648 3.651 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.478 -1.648 4.108 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.194 -0.212 3.340 1.00 0.00 H new ATOM 200 N CYS A 12 -7.487 1.470 1.759 1.00 0.00 N ATOM 201 CA CYS A 12 -6.170 1.991 1.567 1.00 0.00 C ATOM 202 C CYS A 12 -5.233 1.401 2.588 1.00 0.00 C ATOM 203 O CYS A 12 -5.472 1.503 3.801 1.00 0.00 O ATOM 204 CB CYS A 12 -6.182 3.505 1.692 1.00 0.00 C ATOM 205 SG CYS A 12 -7.134 4.361 0.400 1.00 0.00 S ATOM 0 H CYS A 12 -7.986 1.894 2.541 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.827 1.723 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.592 3.773 2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.154 3.867 1.668 1.00 0.00 H new ATOM 210 N TYR A 13 -4.211 0.762 2.118 1.00 0.00 N ATOM 211 CA TYR A 13 -3.206 0.207 2.977 1.00 0.00 C ATOM 212 C TYR A 13 -1.844 0.614 2.475 1.00 0.00 C ATOM 213 O TYR A 13 -1.636 0.743 1.257 1.00 0.00 O ATOM 214 CB TYR A 13 -3.335 -1.332 3.108 1.00 0.00 C ATOM 215 CG TYR A 13 -3.154 -2.145 1.829 1.00 0.00 C ATOM 216 CD1 TYR A 13 -1.935 -2.752 1.536 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.203 -2.328 0.935 1.00 0.00 C ATOM 218 CE1 TYR A 13 -1.770 -3.510 0.398 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.041 -3.084 -0.208 1.00 0.00 C ATOM 220 CZ TYR A 13 -2.822 -3.674 -0.468 1.00 0.00 C ATOM 221 OH TYR A 13 -2.655 -4.437 -1.598 1.00 0.00 O ATOM 0 H TYR A 13 -4.046 0.608 1.123 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.347 0.605 3.982 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.600 -1.675 3.836 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.319 -1.558 3.518 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.104 -2.626 2.214 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.160 -1.871 1.138 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.817 -3.973 0.188 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.864 -3.213 -0.895 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.493 -4.456 -2.106 1.00 0.00 H new ATOM 231 N ARG A 14 -0.944 0.861 3.383 1.00 0.00 N ATOM 232 CA ARG A 14 0.389 1.268 3.037 1.00 0.00 C ATOM 233 C ARG A 14 1.338 0.113 3.238 1.00 0.00 C ATOM 234 O ARG A 14 1.540 -0.359 4.358 1.00 0.00 O ATOM 235 CB ARG A 14 0.820 2.478 3.854 1.00 0.00 C ATOM 236 CG ARG A 14 2.232 2.962 3.555 1.00 0.00 C ATOM 237 CD ARG A 14 2.559 4.182 4.377 1.00 0.00 C ATOM 238 NE ARG A 14 1.706 5.323 4.015 1.00 0.00 N ATOM 239 CZ ARG A 14 1.271 6.276 4.845 1.00 0.00 C ATOM 240 NH1 ARG A 14 1.627 6.270 6.123 1.00 0.00 N ATOM 241 NH2 ARG A 14 0.501 7.247 4.373 1.00 0.00 N ATOM 0 H ARG A 14 -1.113 0.786 4.386 1.00 0.00 H new ATOM 0 HA ARG A 14 0.407 1.561 1.987 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.122 3.294 3.670 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.749 2.231 4.913 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.948 2.169 3.771 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.325 3.196 2.494 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.432 3.953 5.435 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.606 4.449 4.232 1.00 0.00 H new ATOM 0 HE ARG A 14 1.419 5.394 3.039 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.237 5.534 6.479 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.290 7.001 6.750 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.246 7.261 3.385 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.163 7.979 4.998 1.00 0.00 H new ATOM 255 N LYS A 15 1.916 -0.315 2.175 1.00 0.00 N ATOM 256 CA LYS A 15 2.772 -1.436 2.189 1.00 0.00 C ATOM 257 C LYS A 15 4.191 -0.989 1.956 1.00 0.00 C ATOM 258 O LYS A 15 4.481 -0.316 0.967 1.00 0.00 O ATOM 259 CB LYS A 15 2.335 -2.381 1.131 1.00 0.00 C ATOM 260 CG LYS A 15 2.915 -3.745 1.306 1.00 0.00 C ATOM 261 CD LYS A 15 2.205 -4.663 0.407 1.00 0.00 C ATOM 262 CE LYS A 15 2.733 -6.078 0.476 1.00 0.00 C ATOM 263 NZ LYS A 15 2.515 -6.677 1.804 1.00 0.00 N ATOM 0 H LYS A 15 1.803 0.114 1.257 1.00 0.00 H new ATOM 0 HA LYS A 15 2.727 -1.937 3.156 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.247 -2.449 1.136 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.625 -1.989 0.156 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.981 -3.737 1.077 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.813 -4.072 2.341 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.145 -4.663 0.659 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.289 -4.299 -0.617 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.242 -6.687 -0.283 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.798 -6.080 0.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.748 -7.690 1.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.124 -6.204 2.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.519 -6.560 2.078 1.00 0.00 H new ATOM 277 N CYS A 16 5.056 -1.315 2.866 1.00 0.00 N ATOM 278 CA CYS A 16 6.437 -0.924 2.774 1.00 0.00 C ATOM 279 C CYS A 16 7.312 -2.116 2.501 1.00 0.00 C ATOM 280 O CYS A 16 7.332 -3.073 3.273 1.00 0.00 O ATOM 281 CB CYS A 16 6.892 -0.219 4.055 1.00 0.00 C ATOM 282 SG CYS A 16 6.025 1.347 4.402 1.00 0.00 S ATOM 0 H CYS A 16 4.828 -1.861 3.697 1.00 0.00 H new ATOM 0 HA CYS A 16 6.531 -0.225 1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.747 -0.895 4.898 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.961 -0.020 3.986 1.00 0.00 H new