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 2.096 4.762 -1.243 1.00 0.00 N ATOM 89 CA CYS A 8 1.147 5.837 -1.517 1.00 0.00 C ATOM 90 C CYS A 8 1.579 7.097 -0.771 1.00 0.00 C ATOM 91 O CYS A 8 2.126 7.020 0.329 1.00 0.00 O ATOM 92 CB CYS A 8 -0.273 5.425 -1.106 1.00 0.00 C ATOM 93 SG CYS A 8 -1.458 6.585 -1.834 1.00 0.00 S ATOM 0 HA CYS A 8 1.138 6.041 -2.588 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.483 4.410 -1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.365 5.425 -0.020 1.00 0.00 H new ATOM 98 N GLY A 9 1.362 8.253 -1.388 1.00 0.00 N ATOM 99 CA GLY A 9 1.771 9.517 -0.784 1.00 0.00 C ATOM 100 C GLY A 9 1.112 9.736 0.571 1.00 0.00 C ATOM 101 O GLY A 9 1.750 10.216 1.508 1.00 0.00 O ATOM 0 H GLY A 9 0.909 8.342 -2.298 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.855 9.530 -0.667 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.512 10.339 -1.451 1.00 0.00 H new ATOM 105 N GLY A 10 -0.165 9.390 0.674 1.00 0.00 N ATOM 106 CA GLY A 10 -0.887 9.562 1.925 1.00 0.00 C ATOM 107 C GLY A 10 -0.397 8.580 2.984 1.00 0.00 C ATOM 108 O GLY A 10 -0.279 8.926 4.158 1.00 0.00 O ATOM 0 H GLY A 10 -0.716 8.992 -0.086 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.758 10.583 2.285 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.954 9.416 1.755 1.00 0.00 H new ATOM 112 N VAL A 11 -0.126 7.349 2.561 1.00 0.00 N ATOM 113 CA VAL A 11 0.341 6.317 3.483 1.00 0.00 C ATOM 114 C VAL A 11 1.235 5.308 2.778 1.00 0.00 C ATOM 115 O VAL A 11 1.107 5.084 1.578 1.00 0.00 O ATOM 116 CB VAL A 11 -0.852 5.542 4.042 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.311 6.147 5.366 1.00 0.00 C ATOM 118 CG2 VAL A 11 -2.004 5.596 3.038 1.00 0.00 C ATOM 0 H VAL A 11 -0.221 7.042 1.593 1.00 0.00 H new ATOM 0 HA VAL A 11 0.897 6.820 4.274 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.551 4.508 4.213 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.161 5.582 5.749 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.494 6.107 6.087 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.606 7.185 5.209 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.857 5.044 3.433 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.290 6.634 2.868 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.687 5.148 2.096 1.00 0.00 H new ATOM 128 N PRO A 12 2.089 4.633 3.495 1.00 0.00 N ATOM 129 CA PRO A 12 2.916 3.583 2.887 1.00 0.00 C ATOM 130 C PRO A 12 2.099 2.302 2.846 1.00 0.00 C ATOM 131 O PRO A 12 1.617 1.833 3.878 1.00 0.00 O ATOM 132 CB PRO A 12 4.100 3.474 3.845 1.00 0.00 C ATOM 133 CG PRO A 12 3.542 3.836 5.186 1.00 0.00 C ATOM 134 CD PRO A 12 2.363 4.787 4.932 1.00 0.00 C ATOM 0 HA PRO A 12 3.243 3.783 1.867 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.515 2.466 3.848 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.906 4.149 3.556 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.212 2.945 5.721 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.301 4.317 5.804 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.496 4.519 5.535 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.619 5.817 5.182 1.00 0.00 H new ATOM 142 N CYS A 13 1.919 1.753 1.663 1.00 0.00 N ATOM 143 CA CYS A 13 1.125 0.544 1.529 1.00 0.00 C ATOM 144 C CYS A 13 1.708 -0.353 0.448 1.00 0.00 C ATOM 145 O CYS A 13 1.659 -0.019 -0.733 1.00 0.00 O ATOM 146 CB CYS A 13 -0.308 0.932 1.171 1.00 0.00 C ATOM 147 SG CYS A 13 -1.378 -0.515 1.327 1.00 0.00 S ATOM 0 H CYS A 13 2.304 2.116 0.791 1.00 0.00 H new ATOM 0 HA CYS A 13 1.134 -0.004 2.471 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.656 1.728 1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.348 1.320 0.153 1.00 0.00 H new ATOM 152 N LYS A 14 2.262 -1.489 0.863 1.00 0.00 N ATOM 153 CA LYS A 14 2.882 -2.422 -0.073 1.00 0.00 C ATOM 154 C LYS A 14 1.890 -2.930 -1.112 1.00 0.00 C ATOM 155 O LYS A 14 2.241 -3.063 -2.285 1.00 0.00 O ATOM 156 CB LYS A 14 3.465 -3.613 0.691 1.00 0.00 C ATOM 157 CG LYS A 14 4.680 -3.158 1.502 1.00 0.00 C ATOM 158 CD LYS A 14 5.248 -4.347 2.277 1.00 0.00 C ATOM 159 CE LYS A 14 6.468 -3.898 3.081 1.00 0.00 C ATOM 160 NZ LYS A 14 7.017 -5.061 3.832 1.00 0.00 N ATOM 0 H LYS A 14 2.294 -1.785 1.839 1.00 0.00 H new ATOM 0 HA LYS A 14 3.673 -1.884 -0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.711 -4.037 1.354 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.754 -4.399 -0.007 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.440 -2.746 0.838 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.394 -2.364 2.191 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.489 -4.755 2.945 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.527 -5.144 1.588 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.227 -3.490 2.414 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.190 -3.102 3.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.848 -4.759 4.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.291 -5.431 4.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.296 -5.806 3.162 1.00 0.00 H new ATOM 174 N PHE A 15 0.664 -3.215 -0.688 1.00 0.00 N ATOM 175 CA PHE A 15 -0.351 -3.706 -1.613 1.00 0.00 C ATOM 176 C PHE A 15 -1.754 -3.373 -1.116 1.00 0.00 C ATOM 177 O PHE A 15 -2.087 -3.625 0.042 1.00 0.00 O ATOM 178 CB PHE A 15 -0.211 -5.215 -1.792 1.00 0.00 C ATOM 179 CG PHE A 15 -1.305 -5.712 -2.704 1.00 0.00 C ATOM 180 CD1 PHE A 15 -1.211 -5.507 -4.085 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.411 -6.382 -2.171 1.00 0.00 C ATOM 182 CE1 PHE A 15 -2.222 -5.972 -4.934 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.422 -6.847 -3.019 1.00 0.00 C ATOM 184 CZ PHE A 15 -3.328 -6.643 -4.400 1.00 0.00 C ATOM 0 H PHE A 15 0.351 -3.116 0.278 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.200 -3.212 -2.573 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.766 -5.454 -2.213 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.272 -5.715 -0.825 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.357 -4.989 -4.496 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.485 -6.540 -1.105 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.149 -5.813 -6.000 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.276 -7.364 -2.607 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.109 -7.003 -5.054 1.00 0.00 H new ATOM 194 N GLY A 16 -2.574 -2.810 -1.996 1.00 0.00 N ATOM 195 CA GLY A 16 -3.940 -2.454 -1.632 1.00 0.00 C ATOM 196 C GLY A 16 -4.411 -1.238 -2.423 1.00 0.00 C ATOM 197 O GLY A 16 -3.733 -0.787 -3.344 1.00 0.00 O ATOM 0 H GLY A 16 -2.319 -2.592 -2.959 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.604 -3.297 -1.823 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.993 -2.242 -0.564 1.00 0.00 H new ATOM 201 N CYS A 17 -5.570 -0.705 -2.048 1.00 0.00 N ATOM 202 CA CYS A 17 -6.113 0.468 -2.726 1.00 0.00 C ATOM 203 C CYS A 17 -5.856 1.711 -1.882 1.00 0.00 C ATOM 204 O CYS A 17 -6.137 1.722 -0.685 1.00 0.00 O ATOM 205 CB CYS A 17 -7.619 0.296 -2.942 1.00 0.00 C ATOM 206 SG CYS A 17 -7.919 -1.188 -3.935 1.00 0.00 S ATOM 0 H CYS A 17 -6.147 -1.062 -1.286 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.624 0.579 -3.694 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.128 0.213 -1.982 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.028 1.172 -3.445 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.197 -1.337 -4.117 1.00 0.00 H new ATOM 211 N CYS A 18 -5.316 2.755 -2.502 1.00 0.00 N ATOM 212 CA CYS A 18 -5.027 3.984 -1.772 1.00 0.00 C ATOM 213 C CYS A 18 -6.048 5.072 -2.101 1.00 0.00 C ATOM 214 O CYS A 18 -6.086 5.593 -3.218 1.00 0.00 O ATOM 215 CB CYS A 18 -3.620 4.481 -2.115 1.00 0.00 C ATOM 216 SG CYS A 18 -3.257 5.971 -1.151 1.00 0.00 S ATOM 0 H CYS A 18 -5.073 2.776 -3.492 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.087 3.764 -0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.885 3.706 -1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.549 4.698 -3.181 1.00 0.00 H new ATOM 221 N ARG A 19 -6.867 5.410 -1.112 1.00 0.00 N ATOM 222 CA ARG A 19 -7.888 6.438 -1.273 1.00 0.00 C ATOM 223 C ARG A 19 -7.945 7.320 -0.028 1.00 0.00 C ATOM 224 O ARG A 19 -7.691 6.855 1.083 1.00 0.00 O ATOM 225 CB ARG A 19 -9.252 5.786 -1.498 1.00 0.00 C ATOM 226 CG ARG A 19 -9.236 4.997 -2.809 1.00 0.00 C ATOM 227 CD ARG A 19 -10.572 4.271 -2.982 1.00 0.00 C ATOM 228 NE ARG A 19 -11.659 5.235 -3.119 1.00 0.00 N ATOM 229 CZ ARG A 19 -12.938 4.853 -3.119 1.00 0.00 C ATOM 230 NH1 ARG A 19 -13.258 3.592 -2.991 1.00 0.00 N ATOM 231 NH2 ARG A 19 -13.879 5.749 -3.248 1.00 0.00 N ATOM 0 H ARG A 19 -6.843 4.984 -0.185 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.634 7.053 -2.137 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.491 5.123 -0.666 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.030 6.549 -1.531 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.064 5.670 -3.649 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.417 4.278 -2.803 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.533 3.629 -3.862 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.756 3.625 -2.124 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.436 6.225 -3.217 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.527 2.888 -2.890 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.239 3.312 -2.992 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.635 6.734 -3.348 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.858 5.464 -3.249 1.00 0.00 H new ATOM 245 N GLU A 20 -8.282 8.591 -0.216 1.00 0.00 N ATOM 246 CA GLU A 20 -8.368 9.523 0.905 1.00 0.00 C ATOM 247 C GLU A 20 -7.100 9.458 1.752 1.00 0.00 C ATOM 248 O GLU A 20 -7.159 9.498 2.982 1.00 0.00 O ATOM 249 CB GLU A 20 -9.587 9.195 1.771 1.00 0.00 C ATOM 250 CG GLU A 20 -10.854 9.262 0.914 1.00 0.00 C ATOM 251 CD GLU A 20 -11.072 10.690 0.424 1.00 0.00 C ATOM 252 OE1 GLU A 20 -10.504 11.591 1.019 1.00 0.00 O ATOM 253 OE2 GLU A 20 -11.804 10.862 -0.536 1.00 0.00 O ATOM 0 H GLU A 20 -8.499 8.998 -1.126 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.473 10.532 0.507 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.481 8.201 2.206 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.658 9.899 2.600 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.765 8.586 0.064 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.715 8.932 1.495 1.00 0.00 H new ATOM 260 N ASP A 21 -5.960 9.359 1.083 1.00 0.00 N ATOM 261 CA ASP A 21 -4.672 9.290 1.768 1.00 0.00 C ATOM 262 C ASP A 21 -4.632 8.122 2.751 1.00 0.00 C ATOM 263 O ASP A 21 -3.946 8.182 3.771 1.00 0.00 O ATOM 264 CB ASP A 21 -4.404 10.597 2.517 1.00 0.00 C ATOM 265 CG ASP A 21 -4.135 11.722 1.524 1.00 0.00 C ATOM 266 OD1 ASP A 21 -3.885 11.418 0.371 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.184 12.871 1.931 1.00 0.00 O ATOM 0 H ASP A 21 -5.898 9.324 0.065 1.00 0.00 H new ATOM 0 HA ASP A 21 -3.900 9.135 1.014 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.261 10.850 3.142 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.549 10.476 3.182 1.00 0.00 H new ATOM 272 N ARG A 22 -5.361 7.058 2.432 1.00 0.00 N ATOM 273 CA ARG A 22 -5.395 5.872 3.285 1.00 0.00 C ATOM 274 C ARG A 22 -5.369 4.614 2.425 1.00 0.00 C ATOM 275 O ARG A 22 -5.910 4.608 1.323 1.00 0.00 O ATOM 276 CB ARG A 22 -6.662 5.880 4.143 1.00 0.00 C ATOM 277 CG ARG A 22 -6.599 7.037 5.142 1.00 0.00 C ATOM 278 CD ARG A 22 -7.873 7.053 5.987 1.00 0.00 C ATOM 279 NE ARG A 22 -7.832 8.159 6.939 1.00 0.00 N ATOM 280 CZ ARG A 22 -8.838 8.399 7.782 1.00 0.00 C ATOM 281 NH1 ARG A 22 -9.914 7.653 7.774 1.00 0.00 N ATOM 282 NH2 ARG A 22 -8.749 9.393 8.622 1.00 0.00 N ATOM 0 H ARG A 22 -5.935 6.991 1.592 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.521 5.882 3.937 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.542 5.982 3.508 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.760 4.933 4.674 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.725 6.929 5.785 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.490 7.983 4.612 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.745 7.152 5.341 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.976 6.108 6.520 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.012 8.765 6.960 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.991 6.876 7.117 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.675 7.849 8.424 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.915 9.980 8.631 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.514 9.583 9.270 1.00 0.00 H new ATOM 296 N CYS A 23 -4.747 3.551 2.924 1.00 0.00 N ATOM 297 CA CYS A 23 -4.680 2.308 2.162 1.00 0.00 C ATOM 298 C CYS A 23 -5.577 1.238 2.777 1.00 0.00 C ATOM 299 O CYS A 23 -5.445 0.900 3.954 1.00 0.00 O ATOM 300 CB CYS A 23 -3.246 1.788 2.091 1.00 0.00 C ATOM 301 SG CYS A 23 -3.254 0.220 1.177 1.00 0.00 S ATOM 0 H CYS A 23 -4.290 3.523 3.835 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.030 2.526 1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.603 2.514 1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.845 1.641 3.094 1.00 0.00 H new ATOM 306 N ARG A 24 -6.486 0.708 1.964 1.00 0.00 N ATOM 307 CA ARG A 24 -7.404 -0.326 2.425 1.00 0.00 C ATOM 308 C ARG A 24 -7.254 -1.589 1.585 1.00 0.00 C ATOM 309 O ARG A 24 -7.166 -1.522 0.358 1.00 0.00 O ATOM 310 CB ARG A 24 -8.845 0.171 2.323 1.00 0.00 C ATOM 311 CG ARG A 24 -9.781 -0.849 2.959 1.00 0.00 C ATOM 312 CD ARG A 24 -11.228 -0.430 2.706 1.00 0.00 C ATOM 313 NE ARG A 24 -12.131 -1.293 3.445 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.455 -1.163 3.357 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.990 -0.245 2.589 1.00 0.00 N ATOM 316 NH2 ARG A 24 -14.230 -1.963 4.036 1.00 0.00 N ATOM 0 H ARG A 24 -6.606 0.976 0.987 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.165 -0.555 3.463 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.945 1.134 2.824 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.114 0.326 1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.598 -1.839 2.540 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.591 -0.916 4.030 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.373 0.607 3.009 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.450 -0.485 1.640 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.742 -2.018 4.048 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.392 0.381 2.050 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.004 -0.156 2.531 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.823 -2.684 4.631 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.243 -1.867 3.972 1.00 0.00 H new