USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=2 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+ -160:sc= -0.0721 (180deg=-0.521) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N CYS A 8 1.824 4.611 -1.241 1.00 0.00 N ATOM 89 CA CYS A 8 0.920 5.707 -1.563 1.00 0.00 C ATOM 90 C CYS A 8 1.427 6.988 -0.904 1.00 0.00 C ATOM 91 O CYS A 8 1.942 6.957 0.212 1.00 0.00 O ATOM 92 CB CYS A 8 -0.502 5.388 -1.083 1.00 0.00 C ATOM 93 SG CYS A 8 -1.656 6.596 -1.779 1.00 0.00 S ATOM 0 HA CYS A 8 0.891 5.843 -2.644 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.784 4.381 -1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.544 5.413 0.006 1.00 0.00 H new ATOM 98 N GLY A 9 1.304 8.107 -1.606 1.00 0.00 N ATOM 99 CA GLY A 9 1.781 9.378 -1.075 1.00 0.00 C ATOM 100 C GLY A 9 1.089 9.713 0.242 1.00 0.00 C ATOM 101 O GLY A 9 1.718 10.221 1.169 1.00 0.00 O ATOM 0 H GLY A 9 0.883 8.162 -2.534 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.859 9.331 -0.922 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.596 10.171 -1.799 1.00 0.00 H new ATOM 105 N GLY A 10 -0.203 9.428 0.319 1.00 0.00 N ATOM 106 CA GLY A 10 -0.962 9.707 1.532 1.00 0.00 C ATOM 107 C GLY A 10 -0.559 8.772 2.670 1.00 0.00 C ATOM 108 O GLY A 10 -0.474 9.190 3.824 1.00 0.00 O ATOM 0 H GLY A 10 -0.745 9.008 -0.436 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.800 10.742 1.835 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.027 9.598 1.329 1.00 0.00 H new ATOM 112 N VAL A 11 -0.327 7.501 2.346 1.00 0.00 N ATOM 113 CA VAL A 11 0.046 6.524 3.368 1.00 0.00 C ATOM 114 C VAL A 11 0.963 5.440 2.816 1.00 0.00 C ATOM 115 O VAL A 11 0.945 5.140 1.622 1.00 0.00 O ATOM 116 CB VAL A 11 -1.204 5.825 3.890 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.757 6.553 5.111 1.00 0.00 C ATOM 118 CG2 VAL A 11 -2.263 5.813 2.789 1.00 0.00 C ATOM 0 H VAL A 11 -0.389 7.127 1.399 1.00 0.00 H new ATOM 0 HA VAL A 11 0.564 7.073 4.154 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.945 4.806 4.178 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.649 6.038 5.468 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -1.004 6.565 5.899 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.013 7.577 4.839 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.161 5.315 3.154 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.506 6.837 2.506 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.879 5.278 1.920 1.00 0.00 H new ATOM 128 N PRO A 12 1.711 4.786 3.660 1.00 0.00 N ATOM 129 CA PRO A 12 2.555 3.669 3.216 1.00 0.00 C ATOM 130 C PRO A 12 1.696 2.414 3.163 1.00 0.00 C ATOM 131 O PRO A 12 1.092 2.026 4.163 1.00 0.00 O ATOM 132 CB PRO A 12 3.621 3.579 4.303 1.00 0.00 C ATOM 133 CG PRO A 12 2.944 4.057 5.547 1.00 0.00 C ATOM 134 CD PRO A 12 1.840 5.028 5.105 1.00 0.00 C ATOM 0 HA PRO A 12 2.999 3.793 2.228 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.983 2.557 4.418 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.485 4.198 4.061 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.523 3.220 6.104 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.655 4.554 6.207 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.904 4.832 5.628 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.111 6.063 5.314 1.00 0.00 H new ATOM 142 N CYS A 13 1.625 1.801 2.000 1.00 0.00 N ATOM 143 CA CYS A 13 0.810 0.605 1.839 1.00 0.00 C ATOM 144 C CYS A 13 1.423 -0.295 0.773 1.00 0.00 C ATOM 145 O CYS A 13 1.438 0.057 -0.401 1.00 0.00 O ATOM 146 CB CYS A 13 -0.611 1.017 1.438 1.00 0.00 C ATOM 147 SG CYS A 13 -1.713 -0.411 1.569 1.00 0.00 S ATOM 0 H CYS A 13 2.114 2.103 1.158 1.00 0.00 H new ATOM 0 HA CYS A 13 0.771 0.053 2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.963 1.822 2.083 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.616 1.401 0.418 1.00 0.00 H new ATOM 152 N LYS A 14 1.936 -1.447 1.197 1.00 0.00 N ATOM 153 CA LYS A 14 2.584 -2.383 0.277 1.00 0.00 C ATOM 154 C LYS A 14 1.637 -2.860 -0.817 1.00 0.00 C ATOM 155 O LYS A 14 2.046 -2.993 -1.970 1.00 0.00 O ATOM 156 CB LYS A 14 3.104 -3.591 1.058 1.00 0.00 C ATOM 157 CG LYS A 14 4.283 -3.163 1.935 1.00 0.00 C ATOM 158 CD LYS A 14 4.793 -4.365 2.731 1.00 0.00 C ATOM 159 CE LYS A 14 5.950 -3.930 3.632 1.00 0.00 C ATOM 160 NZ LYS A 14 7.081 -3.445 2.792 1.00 0.00 N ATOM 0 H LYS A 14 1.917 -1.756 2.169 1.00 0.00 H new ATOM 0 HA LYS A 14 3.409 -1.855 -0.202 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.309 -4.007 1.677 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.416 -4.376 0.369 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.083 -2.759 1.315 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.974 -2.369 2.614 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.987 -4.783 3.334 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.123 -5.150 2.051 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.621 -3.141 4.308 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.276 -4.765 4.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.961 -3.471 3.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.179 -4.056 1.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.893 -2.469 2.487 1.00 0.00 H new ATOM 174 N PHE A 15 0.384 -3.122 -0.462 1.00 0.00 N ATOM 175 CA PHE A 15 -0.586 -3.586 -1.447 1.00 0.00 C ATOM 176 C PHE A 15 -2.009 -3.279 -0.997 1.00 0.00 C ATOM 177 O PHE A 15 -2.375 -3.536 0.150 1.00 0.00 O ATOM 178 CB PHE A 15 -0.428 -5.089 -1.668 1.00 0.00 C ATOM 179 CG PHE A 15 -1.452 -5.556 -2.674 1.00 0.00 C ATOM 180 CD1 PHE A 15 -1.262 -5.292 -4.035 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.590 -6.252 -2.248 1.00 0.00 C ATOM 182 CE1 PHE A 15 -2.208 -5.723 -4.971 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.538 -6.683 -3.185 1.00 0.00 C ATOM 184 CZ PHE A 15 -3.347 -6.418 -4.546 1.00 0.00 C ATOM 0 H PHE A 15 0.020 -3.023 0.486 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.399 -3.060 -2.383 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.577 -5.312 -2.025 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.557 -5.622 -0.726 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.384 -4.755 -4.363 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.737 -6.456 -1.198 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.060 -5.520 -6.021 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.416 -7.220 -2.857 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.078 -6.750 -5.268 1.00 0.00 H new ATOM 194 N GLY A 16 -2.808 -2.733 -1.907 1.00 0.00 N ATOM 195 CA GLY A 16 -4.194 -2.402 -1.592 1.00 0.00 C ATOM 196 C GLY A 16 -4.652 -1.183 -2.382 1.00 0.00 C ATOM 197 O GLY A 16 -3.967 -0.733 -3.301 1.00 0.00 O ATOM 0 H GLY A 16 -2.524 -2.511 -2.861 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.837 -3.252 -1.821 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.292 -2.207 -0.524 1.00 0.00 H new ATOM 201 N CYS A 17 -5.812 -0.647 -2.017 1.00 0.00 N ATOM 202 CA CYS A 17 -6.344 0.523 -2.704 1.00 0.00 C ATOM 203 C CYS A 17 -6.118 1.773 -1.863 1.00 0.00 C ATOM 204 O CYS A 17 -6.471 1.811 -0.684 1.00 0.00 O ATOM 205 CB CYS A 17 -7.840 0.340 -2.961 1.00 0.00 C ATOM 206 SG CYS A 17 -8.098 -1.113 -4.007 1.00 0.00 S ATOM 0 H CYS A 17 -6.396 -0.999 -1.258 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.826 0.637 -3.656 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.370 0.220 -2.016 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.248 1.227 -3.445 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.370 -1.271 -4.224 1.00 0.00 H new ATOM 211 N CYS A 18 -5.521 2.792 -2.470 1.00 0.00 N ATOM 212 CA CYS A 18 -5.249 4.031 -1.754 1.00 0.00 C ATOM 213 C CYS A 18 -6.237 5.122 -2.159 1.00 0.00 C ATOM 214 O CYS A 18 -6.239 5.585 -3.299 1.00 0.00 O ATOM 215 CB CYS A 18 -3.819 4.493 -2.047 1.00 0.00 C ATOM 216 SG CYS A 18 -3.468 6.001 -1.111 1.00 0.00 S ATOM 0 H CYS A 18 -5.219 2.786 -3.444 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.362 3.844 -0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.110 3.711 -1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.697 4.678 -3.114 1.00 0.00 H new ATOM 221 N ARG A 19 -7.066 5.531 -1.205 1.00 0.00 N ATOM 222 CA ARG A 19 -8.056 6.572 -1.444 1.00 0.00 C ATOM 223 C ARG A 19 -8.129 7.516 -0.249 1.00 0.00 C ATOM 224 O ARG A 19 -7.942 7.096 0.891 1.00 0.00 O ATOM 225 CB ARG A 19 -9.421 5.946 -1.698 1.00 0.00 C ATOM 226 CG ARG A 19 -9.379 5.284 -3.066 1.00 0.00 C ATOM 227 CD ARG A 19 -10.670 4.527 -3.335 1.00 0.00 C ATOM 228 NE ARG A 19 -10.640 4.038 -4.701 1.00 0.00 N ATOM 229 CZ ARG A 19 -11.603 3.264 -5.201 1.00 0.00 C ATOM 230 NH1 ARG A 19 -12.621 2.903 -4.463 1.00 0.00 N ATOM 231 NH2 ARG A 19 -11.533 2.867 -6.442 1.00 0.00 N ATOM 0 H ARG A 19 -7.071 5.156 -0.257 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.758 7.143 -2.324 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.655 5.213 -0.926 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.202 6.705 -1.665 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.227 6.039 -3.837 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.532 4.600 -3.119 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.774 3.696 -2.637 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.530 5.179 -3.185 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.855 4.296 -5.299 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.684 3.214 -3.494 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.352 2.310 -4.857 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.744 3.149 -7.024 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.267 2.275 -6.830 1.00 0.00 H new ATOM 245 N GLU A 20 -8.402 8.790 -0.513 1.00 0.00 N ATOM 246 CA GLU A 20 -8.496 9.776 0.557 1.00 0.00 C ATOM 247 C GLU A 20 -7.281 9.690 1.478 1.00 0.00 C ATOM 248 O GLU A 20 -7.409 9.781 2.699 1.00 0.00 O ATOM 249 CB GLU A 20 -9.770 9.545 1.371 1.00 0.00 C ATOM 250 CG GLU A 20 -10.994 9.822 0.497 1.00 0.00 C ATOM 251 CD GLU A 20 -12.269 9.554 1.288 1.00 0.00 C ATOM 252 OE1 GLU A 20 -12.160 9.075 2.405 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.337 9.830 0.766 1.00 0.00 O ATOM 0 H GLU A 20 -8.561 9.161 -1.450 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.526 10.768 0.106 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.798 8.519 1.739 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.779 10.197 2.244 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.980 10.856 0.154 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.968 9.191 -0.391 1.00 0.00 H new ATOM 260 N ASP A 21 -6.107 9.516 0.884 1.00 0.00 N ATOM 261 CA ASP A 21 -4.874 9.419 1.659 1.00 0.00 C ATOM 262 C ASP A 21 -4.966 8.303 2.696 1.00 0.00 C ATOM 263 O ASP A 21 -4.426 8.419 3.797 1.00 0.00 O ATOM 264 CB ASP A 21 -4.599 10.750 2.361 1.00 0.00 C ATOM 265 CG ASP A 21 -4.226 11.813 1.332 1.00 0.00 C ATOM 266 OD1 ASP A 21 -3.906 11.442 0.215 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.270 12.982 1.676 1.00 0.00 O ATOM 0 H ASP A 21 -5.981 9.439 -0.125 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.057 9.188 0.975 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.480 11.065 2.919 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.791 10.630 3.082 1.00 0.00 H new ATOM 272 N ARG A 22 -5.643 7.218 2.331 1.00 0.00 N ATOM 273 CA ARG A 22 -5.794 6.075 3.229 1.00 0.00 C ATOM 274 C ARG A 22 -5.827 4.777 2.426 1.00 0.00 C ATOM 275 O ARG A 22 -6.550 4.671 1.437 1.00 0.00 O ATOM 276 CB ARG A 22 -7.085 6.217 4.040 1.00 0.00 C ATOM 277 CG ARG A 22 -7.294 4.989 4.937 1.00 0.00 C ATOM 278 CD ARG A 22 -6.144 4.866 5.940 1.00 0.00 C ATOM 279 NE ARG A 22 -6.397 3.763 6.861 1.00 0.00 N ATOM 280 CZ ARG A 22 -5.470 3.340 7.722 1.00 0.00 C ATOM 281 NH1 ARG A 22 -4.292 3.911 7.769 1.00 0.00 N ATOM 282 NH2 ARG A 22 -5.739 2.348 8.527 1.00 0.00 N ATOM 0 H ARG A 22 -6.095 7.105 1.423 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.944 6.047 3.911 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.040 7.118 4.652 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.934 6.331 3.366 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -8.242 5.074 5.468 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.351 4.088 4.326 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.206 4.700 5.411 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.035 5.797 6.496 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.307 3.303 6.846 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.076 4.687 7.143 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.591 3.580 8.431 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.655 1.900 8.496 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.033 2.021 9.187 1.00 0.00 H new ATOM 296 N CYS A 23 -5.043 3.792 2.852 1.00 0.00 N ATOM 297 CA CYS A 23 -4.997 2.513 2.152 1.00 0.00 C ATOM 298 C CYS A 23 -5.947 1.509 2.799 1.00 0.00 C ATOM 299 O CYS A 23 -5.829 1.197 3.983 1.00 0.00 O ATOM 300 CB CYS A 23 -3.572 1.953 2.158 1.00 0.00 C ATOM 301 SG CYS A 23 -3.572 0.345 1.317 1.00 0.00 S ATOM 0 H CYS A 23 -4.437 3.853 3.670 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.311 2.680 1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.894 2.642 1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.214 1.844 3.182 1.00 0.00 H new ATOM 306 N ARG A 24 -6.889 1.008 2.006 1.00 0.00 N ATOM 307 CA ARG A 24 -7.861 0.040 2.499 1.00 0.00 C ATOM 308 C ARG A 24 -7.711 -1.290 1.769 1.00 0.00 C ATOM 309 O ARG A 24 -7.663 -1.330 0.539 1.00 0.00 O ATOM 310 CB ARG A 24 -9.282 0.569 2.280 1.00 0.00 C ATOM 311 CG ARG A 24 -10.295 -0.392 2.911 1.00 0.00 C ATOM 312 CD ARG A 24 -11.713 0.013 2.499 1.00 0.00 C ATOM 313 NE ARG A 24 -12.014 1.364 2.963 1.00 0.00 N ATOM 314 CZ ARG A 24 -12.473 1.607 4.194 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.658 0.631 5.047 1.00 0.00 N ATOM 316 NH2 ARG A 24 -12.732 2.834 4.554 1.00 0.00 N ATOM 0 H ARG A 24 -6.999 1.256 1.023 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.681 -0.112 3.563 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.383 1.560 2.722 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.481 0.673 1.213 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.090 -1.414 2.591 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.202 -0.373 3.997 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.811 -0.036 1.414 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.434 -0.690 2.916 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.869 2.148 2.327 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.451 -0.330 4.775 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.009 0.832 5.983 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.584 3.600 3.897 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.083 3.027 5.492 1.00 0.00 H new