USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N CYS A 8 1.687 4.970 -1.645 1.00 0.00 N ATOM 89 CA CYS A 8 0.568 5.873 -1.834 1.00 0.00 C ATOM 90 C CYS A 8 0.912 7.214 -1.193 1.00 0.00 C ATOM 91 O CYS A 8 1.686 7.267 -0.237 1.00 0.00 O ATOM 92 CB CYS A 8 -0.711 5.289 -1.222 1.00 0.00 C ATOM 93 SG CYS A 8 -2.135 6.226 -1.834 1.00 0.00 S ATOM 0 HA CYS A 8 0.385 6.013 -2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.810 4.237 -1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.666 5.340 -0.134 1.00 0.00 H new ATOM 98 N GLY A 9 0.367 8.296 -1.731 1.00 0.00 N ATOM 99 CA GLY A 9 0.674 9.619 -1.201 1.00 0.00 C ATOM 100 C GLY A 9 0.295 9.729 0.271 1.00 0.00 C ATOM 101 O GLY A 9 1.039 10.299 1.069 1.00 0.00 O ATOM 0 H GLY A 9 -0.279 8.287 -2.520 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.738 9.823 -1.321 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.138 10.376 -1.774 1.00 0.00 H new ATOM 105 N GLY A 10 -0.862 9.186 0.629 1.00 0.00 N ATOM 106 CA GLY A 10 -1.316 9.239 2.012 1.00 0.00 C ATOM 107 C GLY A 10 -0.482 8.338 2.922 1.00 0.00 C ATOM 108 O GLY A 10 -0.142 8.722 4.042 1.00 0.00 O ATOM 0 H GLY A 10 -1.497 8.709 -0.011 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.263 10.267 2.372 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.362 8.937 2.062 1.00 0.00 H new ATOM 112 N VAL A 11 -0.173 7.133 2.447 1.00 0.00 N ATOM 113 CA VAL A 11 0.603 6.188 3.250 1.00 0.00 C ATOM 114 C VAL A 11 1.402 5.215 2.392 1.00 0.00 C ATOM 115 O VAL A 11 1.074 4.979 1.233 1.00 0.00 O ATOM 116 CB VAL A 11 -0.336 5.344 4.109 1.00 0.00 C ATOM 117 CG1 VAL A 11 -0.536 5.999 5.475 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.690 5.218 3.406 1.00 0.00 C ATOM 0 H VAL A 11 -0.443 6.791 1.525 1.00 0.00 H new ATOM 0 HA VAL A 11 1.285 6.787 3.854 1.00 0.00 H new ATOM 0 HB VAL A 11 0.104 4.357 4.249 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.207 5.387 6.077 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.426 6.087 5.980 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -0.969 6.991 5.343 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.363 4.616 4.017 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.119 6.210 3.263 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.553 4.739 2.437 1.00 0.00 H new ATOM 128 N PRO A 12 2.391 4.585 2.967 1.00 0.00 N ATOM 129 CA PRO A 12 3.175 3.553 2.263 1.00 0.00 C ATOM 130 C PRO A 12 2.437 2.226 2.380 1.00 0.00 C ATOM 131 O PRO A 12 2.136 1.777 3.486 1.00 0.00 O ATOM 132 CB PRO A 12 4.495 3.529 3.032 1.00 0.00 C ATOM 133 CG PRO A 12 4.138 3.925 4.429 1.00 0.00 C ATOM 134 CD PRO A 12 2.871 4.785 4.342 1.00 0.00 C ATOM 0 HA PRO A 12 3.328 3.741 1.200 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.948 2.538 3.007 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.217 4.221 2.598 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.964 3.044 5.047 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.952 4.483 4.891 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.126 4.471 5.073 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.088 5.835 4.539 1.00 0.00 H new ATOM 142 N CYS A 13 2.114 1.618 1.250 1.00 0.00 N ATOM 143 CA CYS A 13 1.369 0.359 1.278 1.00 0.00 C ATOM 144 C CYS A 13 2.047 -0.719 0.431 1.00 0.00 C ATOM 145 O CYS A 13 2.236 -0.562 -0.769 1.00 0.00 O ATOM 146 CB CYS A 13 -0.061 0.599 0.778 1.00 0.00 C ATOM 147 SG CYS A 13 -1.212 -0.332 1.822 1.00 0.00 S ATOM 0 H CYS A 13 2.347 1.962 0.319 1.00 0.00 H new ATOM 0 HA CYS A 13 1.346 0.002 2.307 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.298 1.662 0.811 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.155 0.283 -0.261 1.00 0.00 H new ATOM 152 N LYS A 14 2.405 -1.830 1.062 1.00 0.00 N ATOM 153 CA LYS A 14 3.062 -2.911 0.338 1.00 0.00 C ATOM 154 C LYS A 14 2.168 -3.404 -0.795 1.00 0.00 C ATOM 155 O LYS A 14 2.639 -3.652 -1.905 1.00 0.00 O ATOM 156 CB LYS A 14 3.365 -4.068 1.291 1.00 0.00 C ATOM 157 CG LYS A 14 4.468 -3.653 2.268 1.00 0.00 C ATOM 158 CD LYS A 14 4.775 -4.815 3.213 1.00 0.00 C ATOM 159 CE LYS A 14 5.887 -4.408 4.181 1.00 0.00 C ATOM 160 NZ LYS A 14 6.193 -5.542 5.096 1.00 0.00 N ATOM 0 H LYS A 14 2.255 -2.005 2.056 1.00 0.00 H new ATOM 0 HA LYS A 14 3.995 -2.535 -0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.465 -4.346 1.840 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.677 -4.946 0.726 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.366 -3.369 1.720 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.153 -2.779 2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.879 -5.092 3.768 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.079 -5.692 2.641 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.781 -4.125 3.625 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.580 -3.535 4.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.949 -5.263 5.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.340 -5.792 5.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.504 -6.363 4.539 1.00 0.00 H new ATOM 174 N PHE A 15 0.876 -3.521 -0.516 1.00 0.00 N ATOM 175 CA PHE A 15 -0.075 -3.960 -1.529 1.00 0.00 C ATOM 176 C PHE A 15 -1.507 -3.844 -1.016 1.00 0.00 C ATOM 177 O PHE A 15 -1.844 -4.381 0.039 1.00 0.00 O ATOM 178 CB PHE A 15 0.219 -5.402 -1.943 1.00 0.00 C ATOM 179 CG PHE A 15 -0.864 -5.892 -2.876 1.00 0.00 C ATOM 180 CD1 PHE A 15 -0.854 -5.506 -4.223 1.00 0.00 C ATOM 181 CD2 PHE A 15 -1.877 -6.731 -2.397 1.00 0.00 C ATOM 182 CE1 PHE A 15 -1.855 -5.960 -5.089 1.00 0.00 C ATOM 183 CE2 PHE A 15 -2.879 -7.185 -3.264 1.00 0.00 C ATOM 184 CZ PHE A 15 -2.868 -6.799 -4.609 1.00 0.00 C ATOM 0 H PHE A 15 0.465 -3.320 0.396 1.00 0.00 H new ATOM 0 HA PHE A 15 0.032 -3.313 -2.399 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.190 -5.459 -2.435 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.270 -6.041 -1.061 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.073 -4.858 -4.593 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.886 -7.028 -1.359 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.846 -5.663 -6.127 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.660 -7.833 -2.894 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.641 -7.148 -5.277 1.00 0.00 H new ATOM 194 N GLY A 16 -2.342 -3.138 -1.768 1.00 0.00 N ATOM 195 CA GLY A 16 -3.735 -2.954 -1.380 1.00 0.00 C ATOM 196 C GLY A 16 -4.369 -1.809 -2.162 1.00 0.00 C ATOM 197 O GLY A 16 -3.807 -1.332 -3.147 1.00 0.00 O ATOM 0 H GLY A 16 -2.081 -2.686 -2.644 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.291 -3.874 -1.559 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.795 -2.748 -0.311 1.00 0.00 H new ATOM 201 N CYS A 17 -5.538 -1.369 -1.713 1.00 0.00 N ATOM 202 CA CYS A 17 -6.232 -0.272 -2.377 1.00 0.00 C ATOM 203 C CYS A 17 -6.035 1.019 -1.587 1.00 0.00 C ATOM 204 O CYS A 17 -6.207 1.038 -0.371 1.00 0.00 O ATOM 205 CB CYS A 17 -7.725 -0.587 -2.483 1.00 0.00 C ATOM 206 SG CYS A 17 -7.953 -2.112 -3.432 1.00 0.00 S ATOM 0 H CYS A 17 -6.022 -1.750 -0.900 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.821 -0.147 -3.379 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.156 -0.697 -1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.248 0.237 -2.968 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.221 -2.382 -3.521 1.00 0.00 H new ATOM 211 N CYS A 18 -5.666 2.095 -2.276 1.00 0.00 N ATOM 212 CA CYS A 18 -5.444 3.370 -1.602 1.00 0.00 C ATOM 213 C CYS A 18 -6.431 4.421 -2.098 1.00 0.00 C ATOM 214 O CYS A 18 -6.479 4.732 -3.287 1.00 0.00 O ATOM 215 CB CYS A 18 -4.014 3.850 -1.851 1.00 0.00 C ATOM 216 SG CYS A 18 -3.728 5.381 -0.927 1.00 0.00 S ATOM 0 H CYS A 18 -5.516 2.111 -3.285 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.597 3.224 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.302 3.085 -1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.855 4.019 -2.916 1.00 0.00 H new ATOM 221 N ARG A 19 -7.215 4.960 -1.171 1.00 0.00 N ATOM 222 CA ARG A 19 -8.205 5.973 -1.512 1.00 0.00 C ATOM 223 C ARG A 19 -8.275 7.032 -0.411 1.00 0.00 C ATOM 224 O ARG A 19 -8.202 6.709 0.774 1.00 0.00 O ATOM 225 CB ARG A 19 -9.572 5.300 -1.705 1.00 0.00 C ATOM 226 CG ARG A 19 -10.653 6.342 -1.975 1.00 0.00 C ATOM 227 CD ARG A 19 -10.362 7.072 -3.282 1.00 0.00 C ATOM 228 NE ARG A 19 -11.408 8.044 -3.543 1.00 0.00 N ATOM 229 CZ ARG A 19 -12.544 7.720 -4.166 1.00 0.00 C ATOM 230 NH1 ARG A 19 -12.772 6.493 -4.563 1.00 0.00 N ATOM 231 NH2 ARG A 19 -13.437 8.645 -4.385 1.00 0.00 N ATOM 0 H ARG A 19 -7.184 4.713 -0.182 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.918 6.467 -2.440 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.522 4.597 -2.536 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.829 4.725 -0.815 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.629 5.860 -2.028 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.695 7.056 -1.152 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.395 7.571 -3.223 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.303 6.358 -4.103 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.271 9.008 -3.240 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.076 5.766 -4.398 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.646 6.264 -5.037 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.264 9.603 -4.081 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.309 8.410 -4.860 1.00 0.00 H new ATOM 245 N GLU A 20 -8.395 8.297 -0.809 1.00 0.00 N ATOM 246 CA GLU A 20 -8.457 9.396 0.157 1.00 0.00 C ATOM 247 C GLU A 20 -7.260 9.360 1.106 1.00 0.00 C ATOM 248 O GLU A 20 -7.414 9.508 2.319 1.00 0.00 O ATOM 249 CB GLU A 20 -9.753 9.332 0.970 1.00 0.00 C ATOM 250 CG GLU A 20 -10.951 9.706 0.088 1.00 0.00 C ATOM 251 CD GLU A 20 -10.806 11.136 -0.421 1.00 0.00 C ATOM 252 OE1 GLU A 20 -10.538 12.009 0.388 1.00 0.00 O ATOM 253 OE2 GLU A 20 -10.966 11.338 -1.613 1.00 0.00 O ATOM 0 H GLU A 20 -8.451 8.587 -1.785 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.433 10.329 -0.406 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.888 8.329 1.374 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.692 10.012 1.820 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.020 9.018 -0.755 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.875 9.607 0.657 1.00 0.00 H new ATOM 260 N ASP A 21 -6.070 9.175 0.545 1.00 0.00 N ATOM 261 CA ASP A 21 -4.848 9.136 1.343 1.00 0.00 C ATOM 262 C ASP A 21 -4.929 8.080 2.444 1.00 0.00 C ATOM 263 O ASP A 21 -4.372 8.258 3.526 1.00 0.00 O ATOM 264 CB ASP A 21 -4.598 10.509 1.969 1.00 0.00 C ATOM 265 CG ASP A 21 -4.227 11.515 0.884 1.00 0.00 C ATOM 266 OD1 ASP A 21 -3.919 11.083 -0.213 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.258 12.701 1.168 1.00 0.00 O ATOM 0 H ASP A 21 -5.925 9.050 -0.457 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.023 8.871 0.681 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.490 10.845 2.499 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.796 10.442 2.705 1.00 0.00 H new ATOM 272 N ARG A 22 -5.607 6.977 2.155 1.00 0.00 N ATOM 273 CA ARG A 22 -5.732 5.897 3.128 1.00 0.00 C ATOM 274 C ARG A 22 -5.654 4.549 2.418 1.00 0.00 C ATOM 275 O ARG A 22 -6.353 4.319 1.435 1.00 0.00 O ATOM 276 CB ARG A 22 -7.059 6.020 3.877 1.00 0.00 C ATOM 277 CG ARG A 22 -7.165 4.906 4.921 1.00 0.00 C ATOM 278 CD ARG A 22 -8.434 5.102 5.750 1.00 0.00 C ATOM 279 NE ARG A 22 -9.619 4.951 4.910 1.00 0.00 N ATOM 280 CZ ARG A 22 -10.844 5.201 5.374 1.00 0.00 C ATOM 281 NH1 ARG A 22 -11.027 5.579 6.613 1.00 0.00 N ATOM 282 NH2 ARG A 22 -11.873 5.080 4.579 1.00 0.00 N ATOM 0 H ARG A 22 -6.075 6.806 1.265 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.915 5.967 3.846 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.125 6.994 4.362 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.891 5.955 3.176 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.186 3.933 4.429 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.289 4.917 5.570 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.461 4.376 6.562 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.428 6.091 6.207 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.507 4.646 3.943 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.227 5.686 7.237 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.969 5.767 6.955 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.737 4.796 3.609 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.812 5.270 4.928 1.00 0.00 H new ATOM 296 N CYS A 23 -4.793 3.661 2.911 1.00 0.00 N ATOM 297 CA CYS A 23 -4.644 2.351 2.287 1.00 0.00 C ATOM 298 C CYS A 23 -5.390 1.279 3.072 1.00 0.00 C ATOM 299 O CYS A 23 -5.130 1.061 4.256 1.00 0.00 O ATOM 300 CB CYS A 23 -3.165 1.973 2.181 1.00 0.00 C ATOM 301 SG CYS A 23 -3.035 0.380 1.325 1.00 0.00 S ATOM 0 H CYS A 23 -4.199 3.821 3.725 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.073 2.411 1.287 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.616 2.741 1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.719 1.907 3.174 1.00 0.00 H new ATOM 306 N ARG A 24 -6.321 0.612 2.397 1.00 0.00 N ATOM 307 CA ARG A 24 -7.110 -0.441 3.023 1.00 0.00 C ATOM 308 C ARG A 24 -6.871 -1.772 2.320 1.00 0.00 C ATOM 309 O ARG A 24 -6.954 -1.855 1.094 1.00 0.00 O ATOM 310 CB ARG A 24 -8.600 -0.102 2.938 1.00 0.00 C ATOM 311 CG ARG A 24 -9.406 -1.140 3.726 1.00 0.00 C ATOM 312 CD ARG A 24 -10.900 -0.937 3.466 1.00 0.00 C ATOM 313 NE ARG A 24 -11.317 0.389 3.918 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.660 0.630 5.184 1.00 0.00 C ATOM 315 NH1 ARG A 24 -11.640 -0.321 6.085 1.00 0.00 N ATOM 316 NH2 ARG A 24 -12.018 1.835 5.533 1.00 0.00 N ATOM 0 H ARG A 24 -6.547 0.783 1.417 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.806 -0.519 4.067 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.780 0.895 3.339 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.922 -0.090 1.897 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.109 -2.146 3.431 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.196 -1.046 4.791 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.110 -1.049 2.402 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.474 -1.704 3.986 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.347 1.154 3.244 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.358 -1.266 5.823 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.906 -0.117 7.048 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.034 2.583 4.840 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.282 2.029 6.499 1.00 0.00 H new