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+ 164:sc= -0.0436 (180deg=-0.473) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N CYS A 8 2.188 4.977 -1.328 1.00 0.00 N ATOM 89 CA CYS A 8 1.199 5.968 -1.731 1.00 0.00 C ATOM 90 C CYS A 8 1.583 7.318 -1.136 1.00 0.00 C ATOM 91 O CYS A 8 2.117 7.385 -0.028 1.00 0.00 O ATOM 92 CB CYS A 8 -0.210 5.557 -1.274 1.00 0.00 C ATOM 93 SG CYS A 8 -1.438 6.600 -2.105 1.00 0.00 S ATOM 0 HA CYS A 8 1.183 6.038 -2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.389 4.508 -1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.299 5.662 -0.193 1.00 0.00 H new ATOM 98 N GLY A 9 1.343 8.388 -1.883 1.00 0.00 N ATOM 99 CA GLY A 9 1.709 9.721 -1.418 1.00 0.00 C ATOM 100 C GLY A 9 1.038 10.056 -0.090 1.00 0.00 C ATOM 101 O GLY A 9 1.660 10.648 0.791 1.00 0.00 O ATOM 0 H GLY A 9 0.902 8.362 -2.802 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.791 9.783 -1.305 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.423 10.459 -2.167 1.00 0.00 H new ATOM 105 N GLY A 10 -0.224 9.678 0.056 1.00 0.00 N ATOM 106 CA GLY A 10 -0.940 9.957 1.294 1.00 0.00 C ATOM 107 C GLY A 10 -0.414 9.104 2.447 1.00 0.00 C ATOM 108 O GLY A 10 -0.271 9.586 3.571 1.00 0.00 O ATOM 0 H GLY A 10 -0.766 9.186 -0.654 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.838 11.013 1.545 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.003 9.764 1.152 1.00 0.00 H new ATOM 112 N VAL A 11 -0.139 7.833 2.167 1.00 0.00 N ATOM 113 CA VAL A 11 0.356 6.921 3.198 1.00 0.00 C ATOM 114 C VAL A 11 1.274 5.855 2.622 1.00 0.00 C ATOM 115 O VAL A 11 1.188 5.520 1.445 1.00 0.00 O ATOM 116 CB VAL A 11 -0.812 6.177 3.837 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.385 6.969 5.007 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.904 5.971 2.787 1.00 0.00 C ATOM 0 H VAL A 11 -0.249 7.412 1.244 1.00 0.00 H new ATOM 0 HA VAL A 11 0.898 7.534 3.918 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.455 5.217 4.209 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.217 6.418 5.447 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.611 7.118 5.759 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.738 7.937 4.653 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.744 5.440 3.235 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.242 6.940 2.419 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.506 5.387 1.958 1.00 0.00 H new ATOM 128 N PRO A 12 2.091 5.251 3.439 1.00 0.00 N ATOM 129 CA PRO A 12 2.944 4.140 2.984 1.00 0.00 C ATOM 130 C PRO A 12 2.123 2.858 3.049 1.00 0.00 C ATOM 131 O PRO A 12 1.594 2.508 4.104 1.00 0.00 O ATOM 132 CB PRO A 12 4.078 4.130 4.006 1.00 0.00 C ATOM 133 CG PRO A 12 3.451 4.624 5.272 1.00 0.00 C ATOM 134 CD PRO A 12 2.297 5.548 4.864 1.00 0.00 C ATOM 0 HA PRO A 12 3.319 4.233 1.965 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.489 3.128 4.132 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.899 4.775 3.693 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.085 3.791 5.873 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.179 5.160 5.880 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.399 5.347 5.448 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.551 6.596 5.021 1.00 0.00 H new ATOM 142 N CYS A 13 1.988 2.178 1.928 1.00 0.00 N ATOM 143 CA CYS A 13 1.187 0.960 1.900 1.00 0.00 C ATOM 144 C CYS A 13 1.811 -0.079 0.968 1.00 0.00 C ATOM 145 O CYS A 13 1.932 0.148 -0.232 1.00 0.00 O ATOM 146 CB CYS A 13 -0.226 1.312 1.426 1.00 0.00 C ATOM 147 SG CYS A 13 -1.324 -0.101 1.688 1.00 0.00 S ATOM 0 H CYS A 13 2.412 2.437 1.037 1.00 0.00 H new ATOM 0 HA CYS A 13 1.148 0.531 2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.597 2.180 1.971 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.210 1.582 0.370 1.00 0.00 H new ATOM 152 N LYS A 14 2.206 -1.218 1.535 1.00 0.00 N ATOM 153 CA LYS A 14 2.826 -2.282 0.747 1.00 0.00 C ATOM 154 C LYS A 14 1.888 -2.785 -0.345 1.00 0.00 C ATOM 155 O LYS A 14 2.304 -2.973 -1.488 1.00 0.00 O ATOM 156 CB LYS A 14 3.215 -3.445 1.663 1.00 0.00 C ATOM 157 CG LYS A 14 3.874 -4.550 0.836 1.00 0.00 C ATOM 158 CD LYS A 14 4.296 -5.696 1.757 1.00 0.00 C ATOM 159 CE LYS A 14 4.900 -6.827 0.922 1.00 0.00 C ATOM 160 NZ LYS A 14 6.129 -6.335 0.240 1.00 0.00 N ATOM 0 H LYS A 14 2.109 -1.427 2.529 1.00 0.00 H new ATOM 0 HA LYS A 14 3.716 -1.872 0.269 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.900 -3.098 2.437 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.332 -3.834 2.170 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.180 -4.915 0.079 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.742 -4.155 0.309 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.023 -5.341 2.487 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.435 -6.063 2.317 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.140 -7.677 1.561 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.177 -7.176 0.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.685 -7.145 -0.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.862 -5.735 -0.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.699 -5.781 0.910 1.00 0.00 H new ATOM 174 N PHE A 15 0.627 -3.013 0.003 1.00 0.00 N ATOM 175 CA PHE A 15 -0.337 -3.497 -0.979 1.00 0.00 C ATOM 176 C PHE A 15 -1.765 -3.213 -0.531 1.00 0.00 C ATOM 177 O PHE A 15 -2.144 -3.523 0.599 1.00 0.00 O ATOM 178 CB PHE A 15 -0.150 -5.000 -1.191 1.00 0.00 C ATOM 179 CG PHE A 15 -1.170 -5.501 -2.185 1.00 0.00 C ATOM 180 CD1 PHE A 15 -0.987 -5.259 -3.554 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.296 -6.206 -1.745 1.00 0.00 C ATOM 182 CE1 PHE A 15 -1.931 -5.722 -4.478 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.241 -6.670 -2.669 1.00 0.00 C ATOM 184 CZ PHE A 15 -3.057 -6.426 -4.036 1.00 0.00 C ATOM 0 H PHE A 15 0.252 -2.874 0.941 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.162 -2.971 -1.917 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.857 -5.204 -1.554 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.260 -5.528 -0.244 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.118 -4.716 -3.895 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.437 -6.393 -0.691 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.790 -5.536 -5.533 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.109 -7.214 -2.328 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.785 -6.782 -4.750 1.00 0.00 H new ATOM 194 N GLY A 16 -2.554 -2.628 -1.425 1.00 0.00 N ATOM 195 CA GLY A 16 -3.942 -2.312 -1.113 1.00 0.00 C ATOM 196 C GLY A 16 -4.449 -1.176 -1.996 1.00 0.00 C ATOM 197 O GLY A 16 -3.812 -0.812 -2.984 1.00 0.00 O ATOM 0 H GLY A 16 -2.259 -2.365 -2.365 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.563 -3.196 -1.258 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.029 -2.030 -0.064 1.00 0.00 H new ATOM 201 N CYS A 17 -5.598 -0.618 -1.632 1.00 0.00 N ATOM 202 CA CYS A 17 -6.173 0.480 -2.399 1.00 0.00 C ATOM 203 C CYS A 17 -5.907 1.800 -1.685 1.00 0.00 C ATOM 204 O CYS A 17 -6.210 1.940 -0.502 1.00 0.00 O ATOM 205 CB CYS A 17 -7.681 0.274 -2.551 1.00 0.00 C ATOM 206 SG CYS A 17 -7.992 -1.297 -3.397 1.00 0.00 S ATOM 0 H CYS A 17 -6.145 -0.904 -0.820 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.713 0.504 -3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.159 0.273 -1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.116 1.097 -3.118 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.273 -1.475 -3.525 1.00 0.00 H new ATOM 211 N CYS A 18 -5.335 2.766 -2.396 1.00 0.00 N ATOM 212 CA CYS A 18 -5.035 4.056 -1.783 1.00 0.00 C ATOM 213 C CYS A 18 -6.060 5.105 -2.205 1.00 0.00 C ATOM 214 O CYS A 18 -6.091 5.532 -3.357 1.00 0.00 O ATOM 215 CB CYS A 18 -3.631 4.512 -2.190 1.00 0.00 C ATOM 216 SG CYS A 18 -3.205 6.033 -1.305 1.00 0.00 S ATOM 0 H CYS A 18 -5.074 2.685 -3.379 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.080 3.942 -0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.904 3.732 -1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.591 4.682 -3.266 1.00 0.00 H new ATOM 221 N ARG A 19 -6.890 5.519 -1.251 1.00 0.00 N ATOM 222 CA ARG A 19 -7.914 6.524 -1.511 1.00 0.00 C ATOM 223 C ARG A 19 -7.991 7.504 -0.345 1.00 0.00 C ATOM 224 O ARG A 19 -7.737 7.133 0.800 1.00 0.00 O ATOM 225 CB ARG A 19 -9.274 5.848 -1.705 1.00 0.00 C ATOM 226 CG ARG A 19 -9.227 4.941 -2.936 1.00 0.00 C ATOM 227 CD ARG A 19 -10.558 4.200 -3.071 1.00 0.00 C ATOM 228 NE ARG A 19 -11.638 5.146 -3.338 1.00 0.00 N ATOM 229 CZ ARG A 19 -12.914 4.759 -3.389 1.00 0.00 C ATOM 230 NH1 ARG A 19 -13.242 3.504 -3.213 1.00 0.00 N ATOM 231 NH2 ARG A 19 -13.848 5.641 -3.616 1.00 0.00 N ATOM 0 H ARG A 19 -6.873 5.173 -0.291 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.651 7.067 -2.419 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.530 5.264 -0.821 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.052 6.602 -1.826 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.035 5.533 -3.831 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.408 4.227 -2.845 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.496 3.471 -3.879 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.768 3.646 -2.156 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.411 6.129 -3.490 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.518 2.808 -3.034 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.221 3.222 -3.255 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.601 6.621 -3.754 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.825 5.350 -3.656 1.00 0.00 H new ATOM 245 N GLU A 20 -8.343 8.752 -0.637 1.00 0.00 N ATOM 246 CA GLU A 20 -8.448 9.767 0.405 1.00 0.00 C ATOM 247 C GLU A 20 -7.188 9.780 1.267 1.00 0.00 C ATOM 248 O GLU A 20 -7.259 9.908 2.488 1.00 0.00 O ATOM 249 CB GLU A 20 -9.667 9.491 1.288 1.00 0.00 C ATOM 250 CG GLU A 20 -10.946 9.700 0.475 1.00 0.00 C ATOM 251 CD GLU A 20 -12.163 9.350 1.323 1.00 0.00 C ATOM 252 OE1 GLU A 20 -11.973 8.822 2.407 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.267 9.615 0.877 1.00 0.00 O ATOM 0 H GLU A 20 -8.559 9.083 -1.577 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.561 10.740 -0.074 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.629 8.471 1.670 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.661 10.155 2.152 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.010 10.736 0.142 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.924 9.078 -0.420 1.00 0.00 H new ATOM 260 N ASP A 21 -6.037 9.645 0.617 1.00 0.00 N ATOM 261 CA ASP A 21 -4.762 9.638 1.324 1.00 0.00 C ATOM 262 C ASP A 21 -4.753 8.576 2.419 1.00 0.00 C ATOM 263 O ASP A 21 -4.122 8.749 3.463 1.00 0.00 O ATOM 264 CB ASP A 21 -4.498 11.014 1.939 1.00 0.00 C ATOM 265 CG ASP A 21 -4.227 12.033 0.838 1.00 0.00 C ATOM 266 OD1 ASP A 21 -3.986 11.616 -0.282 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.266 13.217 1.132 1.00 0.00 O ATOM 0 H ASP A 21 -5.961 9.539 -0.395 1.00 0.00 H new ATOM 0 HA ASP A 21 -3.976 9.403 0.607 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.357 11.327 2.533 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.645 10.962 2.616 1.00 0.00 H new ATOM 272 N ARG A 22 -5.451 7.475 2.166 1.00 0.00 N ATOM 273 CA ARG A 22 -5.518 6.376 3.127 1.00 0.00 C ATOM 274 C ARG A 22 -5.519 5.040 2.391 1.00 0.00 C ATOM 275 O ARG A 22 -6.243 4.867 1.413 1.00 0.00 O ATOM 276 CB ARG A 22 -6.790 6.499 3.970 1.00 0.00 C ATOM 277 CG ARG A 22 -6.847 5.351 4.980 1.00 0.00 C ATOM 278 CD ARG A 22 -8.061 5.533 5.892 1.00 0.00 C ATOM 279 NE ARG A 22 -8.141 4.434 6.850 1.00 0.00 N ATOM 280 CZ ARG A 22 -8.686 3.257 6.528 1.00 0.00 C ATOM 281 NH1 ARG A 22 -9.167 3.045 5.329 1.00 0.00 N ATOM 282 NH2 ARG A 22 -8.739 2.308 7.422 1.00 0.00 N ATOM 0 H ARG A 22 -5.978 7.318 1.307 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.647 6.424 3.780 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.802 7.456 4.491 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.669 6.475 3.326 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.911 4.396 4.458 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.933 5.329 5.574 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.988 6.483 6.422 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.972 5.571 5.294 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.771 4.568 7.791 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.129 3.783 4.626 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.580 2.142 5.098 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.366 2.468 8.358 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.153 1.407 7.185 1.00 0.00 H new ATOM 296 N CYS A 23 -4.708 4.097 2.860 1.00 0.00 N ATOM 297 CA CYS A 23 -4.643 2.791 2.216 1.00 0.00 C ATOM 298 C CYS A 23 -5.528 1.783 2.944 1.00 0.00 C ATOM 299 O CYS A 23 -5.343 1.520 4.132 1.00 0.00 O ATOM 300 CB CYS A 23 -3.200 2.277 2.180 1.00 0.00 C ATOM 301 SG CYS A 23 -3.186 0.636 1.401 1.00 0.00 S ATOM 0 H CYS A 23 -4.097 4.209 3.669 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.005 2.905 1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.567 2.966 1.621 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.794 2.219 3.190 1.00 0.00 H new ATOM 306 N ARG A 24 -6.490 1.226 2.216 1.00 0.00 N ATOM 307 CA ARG A 24 -7.404 0.246 2.789 1.00 0.00 C ATOM 308 C ARG A 24 -7.113 -1.142 2.233 1.00 0.00 C ATOM 309 O ARG A 24 -6.941 -1.311 1.025 1.00 0.00 O ATOM 310 CB ARG A 24 -8.848 0.610 2.452 1.00 0.00 C ATOM 311 CG ARG A 24 -9.789 -0.315 3.215 1.00 0.00 C ATOM 312 CD ARG A 24 -11.218 -0.076 2.739 1.00 0.00 C ATOM 313 NE ARG A 24 -12.153 -0.771 3.608 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.471 -0.740 3.391 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.966 -0.077 2.377 1.00 0.00 N ATOM 316 NH2 ARG A 24 -14.271 -1.377 4.201 1.00 0.00 N ATOM 0 H ARG A 24 -6.656 1.436 1.232 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.263 0.246 3.870 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.045 1.649 2.717 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.018 0.517 1.379 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.507 -1.355 3.052 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.713 -0.128 4.286 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.436 0.992 2.737 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.332 -0.427 1.713 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.793 -1.296 4.405 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.344 0.423 1.742 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.974 -0.061 2.222 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.889 -1.894 4.993 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.278 -1.358 4.042 1.00 0.00 H new