USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 141 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N TRP A 2 -10.243 -0.446 -0.081 1.00 0.00 N ATOM 24 CA TRP A 2 -9.440 -0.858 -1.203 1.00 0.00 C ATOM 25 C TRP A 2 -8.054 -1.198 -0.692 1.00 0.00 C ATOM 26 O TRP A 2 -7.389 -0.358 -0.086 1.00 0.00 O ATOM 27 CB TRP A 2 -9.344 0.284 -2.229 1.00 0.00 C ATOM 28 CG TRP A 2 -8.731 -0.095 -3.564 1.00 0.00 C ATOM 29 CD1 TRP A 2 -7.441 -0.475 -3.815 1.00 0.00 C ATOM 30 CD2 TRP A 2 -9.388 -0.083 -4.837 1.00 0.00 C ATOM 31 NE1 TRP A 2 -7.267 -0.718 -5.157 1.00 0.00 N ATOM 32 CE2 TRP A 2 -8.446 -0.478 -5.805 1.00 0.00 C ATOM 33 CE3 TRP A 2 -10.683 0.220 -5.247 1.00 0.00 C ATOM 34 CZ2 TRP A 2 -8.763 -0.575 -7.155 1.00 0.00 C ATOM 35 CZ3 TRP A 2 -10.996 0.125 -6.587 1.00 0.00 C ATOM 36 CH2 TRP A 2 -10.039 -0.269 -7.524 1.00 0.00 C ATOM 0 HA TRP A 2 -9.891 -1.724 -1.687 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.345 0.677 -2.406 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.756 1.093 -1.794 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.669 -0.571 -3.066 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.400 -1.027 -5.597 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.430 0.524 -4.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.027 -0.881 -7.883 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.997 0.359 -6.917 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.316 -0.333 -8.566 1.00 0.00 H new ATOM 47 N CYS A 3 -7.618 -2.388 -0.929 1.00 0.00 N ATOM 48 CA CYS A 3 -6.303 -2.793 -0.514 1.00 0.00 C ATOM 49 C CYS A 3 -5.425 -2.921 -1.727 1.00 0.00 C ATOM 50 O CYS A 3 -5.783 -3.598 -2.705 1.00 0.00 O ATOM 51 CB CYS A 3 -6.359 -4.102 0.263 1.00 0.00 C ATOM 52 SG CYS A 3 -7.297 -4.003 1.833 1.00 0.00 S ATOM 0 H CYS A 3 -8.153 -3.109 -1.412 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.885 -2.039 0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.809 -4.868 -0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.341 -4.426 0.481 1.00 0.00 H new ATOM 57 N PHE A 4 -4.318 -2.237 -1.705 1.00 0.00 N ATOM 58 CA PHE A 4 -3.427 -2.208 -2.826 1.00 0.00 C ATOM 59 C PHE A 4 -1.993 -2.312 -2.379 1.00 0.00 C ATOM 60 O PHE A 4 -1.701 -2.293 -1.168 1.00 0.00 O ATOM 61 CB PHE A 4 -3.680 -0.973 -3.726 1.00 0.00 C ATOM 62 CG PHE A 4 -3.556 0.378 -3.056 1.00 0.00 C ATOM 63 CD1 PHE A 4 -4.513 0.820 -2.152 1.00 0.00 C ATOM 64 CD2 PHE A 4 -2.505 1.217 -3.363 1.00 0.00 C ATOM 65 CE1 PHE A 4 -4.419 2.055 -1.573 1.00 0.00 C ATOM 66 CE2 PHE A 4 -2.407 2.461 -2.776 1.00 0.00 C ATOM 67 CZ PHE A 4 -3.367 2.877 -1.880 1.00 0.00 C ATOM 0 H PHE A 4 -4.008 -1.683 -0.907 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.633 -3.083 -3.442 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.979 -1.007 -4.560 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.682 -1.056 -4.148 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.345 0.178 -1.902 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.753 0.897 -4.069 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.174 2.382 -0.874 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.578 3.109 -3.019 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.290 3.851 -1.420 1.00 0.00 H new ATOM 77 N ARG A 5 -1.118 -2.492 -3.323 1.00 0.00 N ATOM 78 CA ARG A 5 0.281 -2.651 -3.051 1.00 0.00 C ATOM 79 C ARG A 5 0.995 -1.312 -3.083 1.00 0.00 C ATOM 80 O ARG A 5 0.920 -0.564 -4.068 1.00 0.00 O ATOM 81 CB ARG A 5 0.897 -3.619 -4.056 1.00 0.00 C ATOM 82 CG ARG A 5 2.400 -3.800 -3.926 1.00 0.00 C ATOM 83 CD ARG A 5 2.895 -4.752 -4.982 1.00 0.00 C ATOM 84 NE ARG A 5 4.357 -4.850 -5.031 1.00 0.00 N ATOM 85 CZ ARG A 5 5.025 -5.920 -5.484 1.00 0.00 C ATOM 86 NH1 ARG A 5 4.359 -7.016 -5.859 1.00 0.00 N ATOM 87 NH2 ARG A 5 6.352 -5.892 -5.566 1.00 0.00 N ATOM 0 H ARG A 5 -1.357 -2.533 -4.314 1.00 0.00 H new ATOM 0 HA ARG A 5 0.398 -3.064 -2.049 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.417 -4.591 -3.944 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.673 -3.267 -5.063 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.901 -2.837 -4.028 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.645 -4.183 -2.935 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.477 -5.741 -4.795 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.526 -4.429 -5.955 1.00 0.00 H new ATOM 0 HE ARG A 5 4.900 -4.053 -4.699 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.341 -7.039 -5.801 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.869 -7.830 -6.204 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.863 -5.055 -5.284 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.859 -6.707 -5.911 1.00 0.00 H new ATOM 101 N VAL A 6 1.650 -1.011 -2.008 1.00 0.00 N ATOM 102 CA VAL A 6 2.428 0.188 -1.877 1.00 0.00 C ATOM 103 C VAL A 6 3.846 -0.218 -1.590 1.00 0.00 C ATOM 104 O VAL A 6 4.088 -0.975 -0.657 1.00 0.00 O ATOM 105 CB VAL A 6 1.907 1.075 -0.715 1.00 0.00 C ATOM 106 CG1 VAL A 6 2.764 2.321 -0.536 1.00 0.00 C ATOM 107 CG2 VAL A 6 0.468 1.467 -0.956 1.00 0.00 C ATOM 0 H VAL A 6 1.662 -1.602 -1.177 1.00 0.00 H new ATOM 0 HA VAL A 6 2.356 0.767 -2.798 1.00 0.00 H new ATOM 0 HB VAL A 6 1.970 0.488 0.202 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.370 2.919 0.286 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.790 2.028 -0.313 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.746 2.910 -1.453 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.117 2.089 -0.132 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.394 2.026 -1.889 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.148 0.570 -1.021 1.00 0.00 H new ATOM 117 N CYS A 7 4.756 0.207 -2.410 1.00 0.00 N ATOM 118 CA CYS A 7 6.135 -0.087 -2.193 1.00 0.00 C ATOM 119 C CYS A 7 6.864 1.177 -1.819 1.00 0.00 C ATOM 120 O CYS A 7 6.872 2.145 -2.572 1.00 0.00 O ATOM 121 CB CYS A 7 6.754 -0.750 -3.426 1.00 0.00 C ATOM 122 SG CYS A 7 5.957 -2.336 -3.906 1.00 0.00 S ATOM 0 H CYS A 7 4.564 0.764 -3.243 1.00 0.00 H new ATOM 0 HA CYS A 7 6.226 -0.797 -1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.695 -0.057 -4.266 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.812 -0.931 -3.235 1.00 0.00 H new ATOM 127 N TYR A 8 7.432 1.176 -0.650 1.00 0.00 N ATOM 128 CA TYR A 8 8.170 2.299 -0.149 1.00 0.00 C ATOM 129 C TYR A 8 9.606 1.893 0.080 1.00 0.00 C ATOM 130 O TYR A 8 9.897 1.115 0.977 1.00 0.00 O ATOM 131 CB TYR A 8 7.526 2.831 1.144 1.00 0.00 C ATOM 132 CG TYR A 8 8.269 3.993 1.783 1.00 0.00 C ATOM 133 CD1 TYR A 8 8.968 3.825 2.973 1.00 0.00 C ATOM 134 CD2 TYR A 8 8.282 5.251 1.189 1.00 0.00 C ATOM 135 CE1 TYR A 8 9.654 4.873 3.551 1.00 0.00 C ATOM 136 CE2 TYR A 8 8.965 6.305 1.764 1.00 0.00 C ATOM 137 CZ TYR A 8 9.649 6.110 2.945 1.00 0.00 C ATOM 138 OH TYR A 8 10.342 7.152 3.514 1.00 0.00 O ATOM 0 H TYR A 8 7.396 0.384 -0.008 1.00 0.00 H new ATOM 0 HA TYR A 8 8.149 3.105 -0.882 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.505 3.145 0.925 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.461 2.016 1.865 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.974 2.858 3.453 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.749 5.406 0.263 1.00 0.00 H new ATOM 0 HE1 TYR A 8 10.193 4.724 4.475 1.00 0.00 H new ATOM 0 HE2 TYR A 8 8.963 7.276 1.291 1.00 0.00 H new ATOM 0 HH TYR A 8 10.237 7.955 2.962 1.00 0.00 H new ATOM 148 N ARG A 9 10.489 2.373 -0.789 1.00 0.00 N ATOM 149 CA ARG A 9 11.940 2.103 -0.726 1.00 0.00 C ATOM 150 C ARG A 9 12.224 0.607 -0.907 1.00 0.00 C ATOM 151 O ARG A 9 13.259 0.098 -0.472 1.00 0.00 O ATOM 152 CB ARG A 9 12.561 2.607 0.599 1.00 0.00 C ATOM 153 CG ARG A 9 12.311 4.079 0.892 1.00 0.00 C ATOM 154 CD ARG A 9 13.049 4.536 2.140 1.00 0.00 C ATOM 155 NE ARG A 9 14.507 4.568 1.940 1.00 0.00 N ATOM 156 CZ ARG A 9 15.426 4.613 2.915 1.00 0.00 C ATOM 157 NH1 ARG A 9 15.079 4.428 4.184 1.00 0.00 N ATOM 158 NH2 ARG A 9 16.702 4.797 2.609 1.00 0.00 N ATOM 0 H ARG A 9 10.224 2.970 -1.572 1.00 0.00 H new ATOM 0 HA ARG A 9 12.406 2.653 -1.544 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.163 2.013 1.422 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.637 2.432 0.571 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.630 4.679 0.040 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.242 4.249 1.019 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.700 5.529 2.424 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.811 3.867 2.967 1.00 0.00 H new ATOM 0 HE ARG A 9 14.847 4.555 0.978 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.104 4.249 4.425 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.787 4.465 4.917 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.982 4.904 1.634 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.404 4.832 3.348 1.00 0.00 H new ATOM 172 N GLY A 10 11.327 -0.076 -1.581 1.00 0.00 N ATOM 173 CA GLY A 10 11.475 -1.494 -1.798 1.00 0.00 C ATOM 174 C GLY A 10 10.635 -2.299 -0.843 1.00 0.00 C ATOM 175 O GLY A 10 10.468 -3.501 -1.012 1.00 0.00 O ATOM 0 H GLY A 10 10.485 0.331 -1.989 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.192 -1.736 -2.823 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.523 -1.771 -1.682 1.00 0.00 H new ATOM 179 N ILE A 11 10.104 -1.638 0.151 1.00 0.00 N ATOM 180 CA ILE A 11 9.277 -2.268 1.145 1.00 0.00 C ATOM 181 C ILE A 11 7.841 -2.223 0.670 1.00 0.00 C ATOM 182 O ILE A 11 7.213 -1.169 0.675 1.00 0.00 O ATOM 183 CB ILE A 11 9.381 -1.520 2.492 1.00 0.00 C ATOM 184 CG1 ILE A 11 10.846 -1.412 2.923 1.00 0.00 C ATOM 185 CG2 ILE A 11 8.558 -2.230 3.560 1.00 0.00 C ATOM 186 CD1 ILE A 11 11.072 -0.473 4.084 1.00 0.00 C ATOM 0 H ILE A 11 10.235 -0.637 0.295 1.00 0.00 H new ATOM 0 HA ILE A 11 9.608 -3.296 1.288 1.00 0.00 H new ATOM 0 HB ILE A 11 8.981 -0.514 2.366 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.209 -2.403 3.194 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.441 -1.075 2.074 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.642 -1.690 4.503 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.513 -2.262 3.252 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.929 -3.247 3.690 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.133 -0.449 4.332 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.740 0.529 3.811 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.506 -0.820 4.948 1.00 0.00 H new ATOM 198 N CYS A 12 7.350 -3.317 0.210 1.00 0.00 N ATOM 199 CA CYS A 12 6.001 -3.376 -0.266 1.00 0.00 C ATOM 200 C CYS A 12 5.098 -3.887 0.830 1.00 0.00 C ATOM 201 O CYS A 12 5.405 -4.897 1.471 1.00 0.00 O ATOM 202 CB CYS A 12 5.901 -4.256 -1.510 1.00 0.00 C ATOM 203 SG CYS A 12 7.006 -3.761 -2.891 1.00 0.00 S ATOM 0 H CYS A 12 7.863 -4.197 0.150 1.00 0.00 H new ATOM 0 HA CYS A 12 5.681 -2.372 -0.546 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.130 -5.284 -1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.871 -4.244 -1.865 1.00 0.00 H new ATOM 208 N TYR A 13 4.021 -3.188 1.066 1.00 0.00 N ATOM 209 CA TYR A 13 3.081 -3.560 2.081 1.00 0.00 C ATOM 210 C TYR A 13 1.667 -3.402 1.574 1.00 0.00 C ATOM 211 O TYR A 13 1.419 -2.681 0.580 1.00 0.00 O ATOM 212 CB TYR A 13 3.303 -2.742 3.377 1.00 0.00 C ATOM 213 CG TYR A 13 3.319 -1.222 3.204 1.00 0.00 C ATOM 214 CD1 TYR A 13 2.156 -0.462 3.316 1.00 0.00 C ATOM 215 CD2 TYR A 13 4.508 -0.554 2.949 1.00 0.00 C ATOM 216 CE1 TYR A 13 2.188 0.912 3.178 1.00 0.00 C ATOM 217 CE2 TYR A 13 4.544 0.812 2.807 1.00 0.00 C ATOM 218 CZ TYR A 13 3.385 1.543 2.921 1.00 0.00 C ATOM 219 OH TYR A 13 3.430 2.912 2.789 1.00 0.00 O ATOM 0 H TYR A 13 3.772 -2.341 0.556 1.00 0.00 H new ATOM 0 HA TYR A 13 3.242 -4.610 2.325 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.518 -3.001 4.088 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.250 -3.049 3.822 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.216 -0.955 3.514 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.424 -1.119 2.860 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.279 1.488 3.271 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.481 1.311 2.606 1.00 0.00 H new ATOM 0 HH TYR A 13 4.352 3.193 2.611 1.00 0.00 H new ATOM 229 N ARG A 14 0.758 -4.082 2.221 1.00 0.00 N ATOM 230 CA ARG A 14 -0.632 -4.007 1.900 1.00 0.00 C ATOM 231 C ARG A 14 -1.245 -2.811 2.580 1.00 0.00 C ATOM 232 O ARG A 14 -1.461 -2.812 3.798 1.00 0.00 O ATOM 233 CB ARG A 14 -1.370 -5.299 2.300 1.00 0.00 C ATOM 234 CG ARG A 14 -2.888 -5.224 2.152 1.00 0.00 C ATOM 235 CD ARG A 14 -3.553 -6.535 2.517 1.00 0.00 C ATOM 236 NE ARG A 14 -5.014 -6.398 2.626 1.00 0.00 N ATOM 237 CZ ARG A 14 -5.889 -7.414 2.587 1.00 0.00 C ATOM 238 NH1 ARG A 14 -5.468 -8.653 2.412 1.00 0.00 N ATOM 239 NH2 ARG A 14 -7.176 -7.184 2.733 1.00 0.00 N ATOM 0 H ARG A 14 0.971 -4.711 2.996 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.732 -3.895 0.820 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.997 -6.121 1.689 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.128 -5.536 3.336 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.277 -4.429 2.789 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.141 -4.962 1.125 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.314 -7.285 1.763 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.151 -6.895 3.464 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.391 -5.457 2.740 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.471 -8.843 2.305 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.139 -9.420 2.383 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.511 -6.231 2.876 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.839 -7.958 2.703 1.00 0.00 H new ATOM 253 N LYS A 15 -1.458 -1.783 1.830 1.00 0.00 N ATOM 254 CA LYS A 15 -2.101 -0.613 2.344 1.00 0.00 C ATOM 255 C LYS A 15 -3.555 -0.659 1.959 1.00 0.00 C ATOM 256 O LYS A 15 -3.899 -0.845 0.787 1.00 0.00 O ATOM 257 CB LYS A 15 -1.443 0.651 1.809 1.00 0.00 C ATOM 258 CG LYS A 15 -2.009 1.956 2.361 1.00 0.00 C ATOM 259 CD LYS A 15 -1.273 3.154 1.781 1.00 0.00 C ATOM 260 CE LYS A 15 -1.817 4.466 2.312 1.00 0.00 C ATOM 261 NZ LYS A 15 -1.076 5.626 1.779 1.00 0.00 N ATOM 0 H LYS A 15 -1.194 -1.726 0.846 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.006 -0.593 3.430 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.377 0.611 2.034 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.539 0.661 0.723 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.070 2.026 2.123 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.924 1.963 3.448 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.212 3.078 2.020 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.357 3.140 0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.871 4.556 2.047 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.760 4.468 3.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.479 6.503 2.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.075 5.554 2.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.151 5.639 0.742 1.00 0.00 H new ATOM 275 N CYS A 16 -4.389 -0.542 2.925 1.00 0.00 N ATOM 276 CA CYS A 16 -5.801 -0.549 2.702 1.00 0.00 C ATOM 277 C CYS A 16 -6.363 0.826 2.950 1.00 0.00 C ATOM 278 O CYS A 16 -6.363 1.324 4.072 1.00 0.00 O ATOM 279 CB CYS A 16 -6.490 -1.610 3.555 1.00 0.00 C ATOM 280 SG CYS A 16 -5.938 -3.320 3.188 1.00 0.00 S ATOM 0 H CYS A 16 -4.117 -0.438 3.903 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.994 -0.812 1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.304 -1.395 4.607 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.567 -1.544 3.402 1.00 0.00 H new ATOM 285 N ARG A 17 -6.794 1.440 1.892 1.00 0.00 N ATOM 286 CA ARG A 17 -7.328 2.768 1.916 1.00 0.00 C ATOM 287 C ARG A 17 -8.815 2.633 1.768 1.00 0.00 C ATOM 288 O ARG A 17 -9.294 2.186 0.720 1.00 0.00 O ATOM 289 CB ARG A 17 -6.745 3.552 0.747 1.00 0.00 C ATOM 290 CG ARG A 17 -7.098 5.023 0.699 1.00 0.00 C ATOM 291 CD ARG A 17 -6.490 5.647 -0.537 1.00 0.00 C ATOM 292 NE ARG A 17 -6.619 7.103 -0.572 1.00 0.00 N ATOM 293 CZ ARG A 17 -6.120 7.876 -1.543 1.00 0.00 C ATOM 294 NH1 ARG A 17 -5.627 7.326 -2.656 1.00 0.00 N ATOM 295 NH2 ARG A 17 -6.153 9.192 -1.425 1.00 0.00 N ATOM 0 H ARG A 17 -6.784 1.021 0.962 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.082 3.294 2.839 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.659 3.459 0.777 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.079 3.087 -0.180 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.181 5.148 0.687 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.729 5.526 1.593 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.434 5.381 -0.588 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.968 5.225 -1.421 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.120 7.557 0.191 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.630 6.312 -2.768 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.248 7.920 -3.393 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.559 9.619 -0.593 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.772 9.780 -2.166 1.00 0.00 H new