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 2.145 4.966 -1.303 1.00 0.00 N ATOM 89 CA CYS A 8 1.178 6.001 -1.638 1.00 0.00 C ATOM 90 C CYS A 8 1.602 7.317 -0.996 1.00 0.00 C ATOM 91 O CYS A 8 2.187 7.330 0.085 1.00 0.00 O ATOM 92 CB CYS A 8 -0.225 5.602 -1.168 1.00 0.00 C ATOM 93 SG CYS A 8 -1.438 6.704 -1.937 1.00 0.00 S ATOM 0 HA CYS A 8 1.147 6.123 -2.721 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.432 4.567 -1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.291 5.668 -0.082 1.00 0.00 H new ATOM 98 N GLY A 9 1.329 8.422 -1.679 1.00 0.00 N ATOM 99 CA GLY A 9 1.720 9.731 -1.169 1.00 0.00 C ATOM 100 C GLY A 9 1.088 10.018 0.190 1.00 0.00 C ATOM 101 O GLY A 9 1.738 10.571 1.076 1.00 0.00 O ATOM 0 H GLY A 9 0.845 8.440 -2.576 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.806 9.779 -1.083 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.422 10.502 -1.879 1.00 0.00 H new ATOM 105 N GLY A 10 -0.175 9.643 0.353 1.00 0.00 N ATOM 106 CA GLY A 10 -0.865 9.875 1.617 1.00 0.00 C ATOM 107 C GLY A 10 -0.323 8.970 2.719 1.00 0.00 C ATOM 108 O GLY A 10 -0.177 9.393 3.866 1.00 0.00 O ATOM 0 H GLY A 10 -0.737 9.183 -0.363 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.749 10.918 1.911 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.933 9.696 1.489 1.00 0.00 H new ATOM 112 N VAL A 11 -0.041 7.719 2.370 1.00 0.00 N ATOM 113 CA VAL A 11 0.468 6.764 3.347 1.00 0.00 C ATOM 114 C VAL A 11 1.356 5.708 2.702 1.00 0.00 C ATOM 115 O VAL A 11 1.176 5.360 1.536 1.00 0.00 O ATOM 116 CB VAL A 11 -0.701 6.024 3.998 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.167 6.748 5.258 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.859 5.948 3.003 1.00 0.00 C ATOM 0 H VAL A 11 -0.155 7.346 1.428 1.00 0.00 H new ATOM 0 HA VAL A 11 1.046 7.333 4.075 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.372 5.022 4.275 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.999 6.203 5.704 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.345 6.802 5.972 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.490 7.756 5.000 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.697 5.421 3.460 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.170 6.956 2.729 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.537 5.412 2.110 1.00 0.00 H new ATOM 128 N PRO A 12 2.255 5.123 3.442 1.00 0.00 N ATOM 129 CA PRO A 12 3.077 4.029 2.905 1.00 0.00 C ATOM 130 C PRO A 12 2.261 2.749 2.981 1.00 0.00 C ATOM 131 O PRO A 12 1.788 2.369 4.052 1.00 0.00 O ATOM 132 CB PRO A 12 4.281 3.994 3.843 1.00 0.00 C ATOM 133 CG PRO A 12 3.765 4.493 5.154 1.00 0.00 C ATOM 134 CD PRO A 12 2.589 5.428 4.842 1.00 0.00 C ATOM 0 HA PRO A 12 3.387 4.151 1.867 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.681 2.984 3.935 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.089 4.624 3.471 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.443 3.663 5.783 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.546 5.023 5.700 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.744 5.241 5.504 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.867 6.475 4.967 1.00 0.00 H new ATOM 142 N CYS A 13 2.065 2.108 1.849 1.00 0.00 N ATOM 143 CA CYS A 13 1.262 0.896 1.816 1.00 0.00 C ATOM 144 C CYS A 13 1.847 -0.100 0.819 1.00 0.00 C ATOM 145 O CYS A 13 1.829 0.137 -0.387 1.00 0.00 O ATOM 146 CB CYS A 13 -0.171 1.274 1.422 1.00 0.00 C ATOM 147 SG CYS A 13 -1.272 -0.128 1.714 1.00 0.00 S ATOM 0 H CYS A 13 2.444 2.398 0.947 1.00 0.00 H new ATOM 0 HA CYS A 13 1.261 0.423 2.798 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.502 2.136 2.001 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.205 1.563 0.372 1.00 0.00 H new ATOM 152 N LYS A 14 2.372 -1.210 1.333 1.00 0.00 N ATOM 153 CA LYS A 14 2.989 -2.225 0.481 1.00 0.00 C ATOM 154 C LYS A 14 2.009 -2.750 -0.561 1.00 0.00 C ATOM 155 O LYS A 14 2.355 -2.869 -1.735 1.00 0.00 O ATOM 156 CB LYS A 14 3.490 -3.385 1.347 1.00 0.00 C ATOM 157 CG LYS A 14 4.153 -4.441 0.461 1.00 0.00 C ATOM 158 CD LYS A 14 4.671 -5.585 1.335 1.00 0.00 C ATOM 159 CE LYS A 14 5.328 -6.645 0.450 1.00 0.00 C ATOM 160 NZ LYS A 14 5.840 -7.759 1.297 1.00 0.00 N ATOM 0 H LYS A 14 2.383 -1.429 2.329 1.00 0.00 H new ATOM 0 HA LYS A 14 3.825 -1.764 -0.045 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.202 -3.018 2.087 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.659 -3.827 1.896 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.438 -4.821 -0.268 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.975 -3.997 -0.100 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.390 -5.205 2.061 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.850 -6.026 1.900 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.607 -7.027 -0.273 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.146 -6.202 -0.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.286 -8.478 0.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.541 -7.389 1.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.050 -8.188 1.820 1.00 0.00 H new ATOM 174 N PHE A 15 0.790 -3.058 -0.133 1.00 0.00 N ATOM 175 CA PHE A 15 -0.222 -3.561 -1.054 1.00 0.00 C ATOM 176 C PHE A 15 -1.622 -3.223 -0.554 1.00 0.00 C ATOM 177 O PHE A 15 -1.957 -3.477 0.604 1.00 0.00 O ATOM 178 CB PHE A 15 -0.077 -5.074 -1.214 1.00 0.00 C ATOM 179 CG PHE A 15 -1.179 -5.599 -2.104 1.00 0.00 C ATOM 180 CD1 PHE A 15 -1.078 -5.468 -3.494 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.299 -6.217 -1.537 1.00 0.00 C ATOM 182 CE1 PHE A 15 -2.099 -5.957 -4.319 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.321 -6.707 -2.362 1.00 0.00 C ATOM 184 CZ PHE A 15 -3.220 -6.575 -3.752 1.00 0.00 C ATOM 0 H PHE A 15 0.481 -2.970 0.835 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.076 -3.082 -2.022 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.896 -5.312 -1.644 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.122 -5.559 -0.239 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.213 -4.990 -3.930 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.376 -6.316 -0.464 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.021 -5.857 -5.392 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.185 -7.186 -1.926 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.008 -6.950 -4.388 1.00 0.00 H new ATOM 194 N GLY A 16 -2.435 -2.648 -1.434 1.00 0.00 N ATOM 195 CA GLY A 16 -3.800 -2.280 -1.075 1.00 0.00 C ATOM 196 C GLY A 16 -4.295 -1.129 -1.945 1.00 0.00 C ATOM 197 O GLY A 16 -3.625 -0.721 -2.891 1.00 0.00 O ATOM 0 H GLY A 16 -2.175 -2.428 -2.395 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.457 -3.141 -1.194 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.840 -1.992 -0.025 1.00 0.00 H new ATOM 201 N CYS A 17 -5.470 -0.606 -1.611 1.00 0.00 N ATOM 202 CA CYS A 17 -6.042 0.503 -2.364 1.00 0.00 C ATOM 203 C CYS A 17 -5.797 1.809 -1.619 1.00 0.00 C ATOM 204 O CYS A 17 -6.101 1.914 -0.435 1.00 0.00 O ATOM 205 CB CYS A 17 -7.547 0.292 -2.529 1.00 0.00 C ATOM 206 SG CYS A 17 -7.852 -1.282 -3.368 1.00 0.00 S ATOM 0 H CYS A 17 -6.041 -0.929 -0.830 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.570 0.549 -3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.034 0.296 -1.554 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.978 1.111 -3.104 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.132 -1.460 -3.505 1.00 0.00 H new ATOM 211 N CYS A 18 -5.243 2.799 -2.306 1.00 0.00 N ATOM 212 CA CYS A 18 -4.969 4.077 -1.661 1.00 0.00 C ATOM 213 C CYS A 18 -6.003 5.125 -2.064 1.00 0.00 C ATOM 214 O CYS A 18 -6.046 5.567 -3.211 1.00 0.00 O ATOM 215 CB CYS A 18 -3.567 4.557 -2.039 1.00 0.00 C ATOM 216 SG CYS A 18 -3.215 6.112 -1.182 1.00 0.00 S ATOM 0 H CYS A 18 -4.979 2.746 -3.290 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.027 3.937 -0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.827 3.804 -1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.497 4.699 -3.117 1.00 0.00 H new ATOM 221 N ARG A 19 -6.833 5.521 -1.100 1.00 0.00 N ATOM 222 CA ARG A 19 -7.862 6.527 -1.342 1.00 0.00 C ATOM 223 C ARG A 19 -7.958 7.477 -0.151 1.00 0.00 C ATOM 224 O ARG A 19 -7.738 7.076 0.991 1.00 0.00 O ATOM 225 CB ARG A 19 -9.218 5.851 -1.570 1.00 0.00 C ATOM 226 CG ARG A 19 -9.152 4.972 -2.821 1.00 0.00 C ATOM 227 CD ARG A 19 -10.476 4.228 -2.994 1.00 0.00 C ATOM 228 NE ARG A 19 -11.542 5.173 -3.308 1.00 0.00 N ATOM 229 CZ ARG A 19 -12.819 4.798 -3.387 1.00 0.00 C ATOM 230 NH1 ARG A 19 -13.167 3.553 -3.177 1.00 0.00 N ATOM 231 NH2 ARG A 19 -13.732 5.682 -3.679 1.00 0.00 N ATOM 0 H ARG A 19 -6.812 5.160 -0.146 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.591 7.095 -2.232 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.484 5.247 -0.703 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.997 6.605 -1.684 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.950 5.586 -3.699 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.331 4.260 -2.735 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.386 3.490 -3.791 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.719 3.684 -2.081 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.303 6.151 -3.472 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.457 2.856 -2.950 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.148 3.280 -3.241 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.467 6.653 -3.845 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.711 5.403 -3.741 1.00 0.00 H new ATOM 245 N GLU A 20 -8.292 8.733 -0.424 1.00 0.00 N ATOM 246 CA GLU A 20 -8.418 9.726 0.639 1.00 0.00 C ATOM 247 C GLU A 20 -7.189 9.712 1.546 1.00 0.00 C ATOM 248 O GLU A 20 -7.306 9.774 2.768 1.00 0.00 O ATOM 249 CB GLU A 20 -9.671 9.446 1.471 1.00 0.00 C ATOM 250 CG GLU A 20 -10.913 9.603 0.592 1.00 0.00 C ATOM 251 CD GLU A 20 -12.170 9.326 1.410 1.00 0.00 C ATOM 252 OE1 GLU A 20 -12.031 8.962 2.565 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.252 9.482 0.868 1.00 0.00 O ATOM 0 H GLU A 20 -8.479 9.087 -1.362 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.499 10.710 0.177 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.629 8.438 1.883 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.721 10.133 2.315 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.952 10.612 0.180 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.860 8.916 -0.252 1.00 0.00 H new ATOM 260 N ASP A 21 -6.012 9.629 0.933 1.00 0.00 N ATOM 261 CA ASP A 21 -4.760 9.608 1.685 1.00 0.00 C ATOM 262 C ASP A 21 -4.783 8.510 2.745 1.00 0.00 C ATOM 263 O ASP A 21 -4.217 8.665 3.827 1.00 0.00 O ATOM 264 CB ASP A 21 -4.530 10.963 2.357 1.00 0.00 C ATOM 265 CG ASP A 21 -4.240 12.028 1.303 1.00 0.00 C ATOM 266 OD1 ASP A 21 -3.965 11.655 0.174 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.295 13.199 1.642 1.00 0.00 O ATOM 0 H ASP A 21 -5.898 9.575 -0.079 1.00 0.00 H new ATOM 0 HA ASP A 21 -3.947 9.404 0.988 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.409 11.244 2.937 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.696 10.895 3.055 1.00 0.00 H new ATOM 272 N ARG A 22 -5.430 7.399 2.420 1.00 0.00 N ATOM 273 CA ARG A 22 -5.517 6.269 3.340 1.00 0.00 C ATOM 274 C ARG A 22 -5.489 4.961 2.558 1.00 0.00 C ATOM 275 O ARG A 22 -6.180 4.818 1.553 1.00 0.00 O ATOM 276 CB ARG A 22 -6.808 6.354 4.158 1.00 0.00 C ATOM 277 CG ARG A 22 -6.871 5.180 5.138 1.00 0.00 C ATOM 278 CD ARG A 22 -8.094 5.332 6.046 1.00 0.00 C ATOM 279 NE ARG A 22 -9.322 5.274 5.257 1.00 0.00 N ATOM 280 CZ ARG A 22 -10.518 5.505 5.802 1.00 0.00 C ATOM 281 NH1 ARG A 22 -10.630 5.801 7.072 1.00 0.00 N ATOM 282 NH2 ARG A 22 -11.591 5.438 5.065 1.00 0.00 N ATOM 0 H ARG A 22 -5.902 7.254 1.528 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.664 6.301 4.018 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.845 7.298 4.702 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.673 6.335 3.495 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.927 4.239 4.590 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.962 5.146 5.739 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.098 4.542 6.797 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.042 6.280 6.581 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.264 5.051 4.263 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.797 5.857 7.658 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.550 5.975 7.476 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.515 5.209 4.074 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.506 5.614 5.479 1.00 0.00 H new ATOM 296 N CYS A 23 -4.685 4.005 3.017 1.00 0.00 N ATOM 297 CA CYS A 23 -4.594 2.724 2.326 1.00 0.00 C ATOM 298 C CYS A 23 -5.457 1.668 3.007 1.00 0.00 C ATOM 299 O CYS A 23 -5.303 1.391 4.197 1.00 0.00 O ATOM 300 CB CYS A 23 -3.147 2.233 2.264 1.00 0.00 C ATOM 301 SG CYS A 23 -3.127 0.624 1.422 1.00 0.00 S ATOM 0 H CYS A 23 -4.099 4.090 3.847 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.960 2.880 1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.525 2.950 1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.734 2.141 3.268 1.00 0.00 H new ATOM 306 N ARG A 24 -6.360 1.077 2.232 1.00 0.00 N ATOM 307 CA ARG A 24 -7.246 0.041 2.743 1.00 0.00 C ATOM 308 C ARG A 24 -6.797 -1.321 2.227 1.00 0.00 C ATOM 309 O ARG A 24 -6.392 -1.454 1.070 1.00 0.00 O ATOM 310 CB ARG A 24 -8.688 0.314 2.305 1.00 0.00 C ATOM 311 CG ARG A 24 -9.622 -0.705 2.945 1.00 0.00 C ATOM 312 CD ARG A 24 -11.061 -0.392 2.538 1.00 0.00 C ATOM 313 NE ARG A 24 -11.963 -1.350 3.151 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.285 -1.293 2.968 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.818 -0.365 2.217 1.00 0.00 N ATOM 316 NH2 ARG A 24 -14.056 -2.168 3.553 1.00 0.00 N ATOM 0 H ARG A 24 -6.497 1.299 1.246 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.203 0.045 3.832 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.981 1.323 2.595 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.765 0.260 1.219 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.353 -1.713 2.628 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.524 -0.675 4.030 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.325 0.619 2.847 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.158 -0.429 1.453 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.576 -2.088 3.739 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.223 0.327 1.762 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.829 -0.333 2.086 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.649 -2.891 4.146 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.066 -2.129 3.417 1.00 0.00 H new