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 2.071 4.972 -1.767 1.00 0.00 N ATOM 89 CA CYS A 8 1.049 5.955 -2.079 1.00 0.00 C ATOM 90 C CYS A 8 1.456 7.281 -1.459 1.00 0.00 C ATOM 91 O CYS A 8 2.088 7.303 -0.404 1.00 0.00 O ATOM 92 CB CYS A 8 -0.319 5.513 -1.546 1.00 0.00 C ATOM 93 SG CYS A 8 -1.599 6.591 -2.240 1.00 0.00 S ATOM 0 HA CYS A 8 0.960 6.058 -3.160 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.512 4.476 -1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.333 5.564 -0.457 1.00 0.00 H new ATOM 98 N GLY A 9 1.127 8.380 -2.120 1.00 0.00 N ATOM 99 CA GLY A 9 1.520 9.686 -1.606 1.00 0.00 C ATOM 100 C GLY A 9 0.970 9.905 -0.203 1.00 0.00 C ATOM 101 O GLY A 9 1.658 10.440 0.666 1.00 0.00 O ATOM 0 H GLY A 9 0.601 8.398 -2.994 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.607 9.763 -1.591 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.154 10.468 -2.271 1.00 0.00 H new ATOM 105 N GLY A 10 -0.265 9.482 0.016 1.00 0.00 N ATOM 106 CA GLY A 10 -0.885 9.633 1.325 1.00 0.00 C ATOM 107 C GLY A 10 -0.258 8.698 2.359 1.00 0.00 C ATOM 108 O GLY A 10 -0.057 9.084 3.511 1.00 0.00 O ATOM 0 H GLY A 10 -0.854 9.036 -0.687 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.783 10.666 1.659 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.953 9.427 1.248 1.00 0.00 H new ATOM 112 N VAL A 11 0.028 7.459 1.957 1.00 0.00 N ATOM 113 CA VAL A 11 0.607 6.486 2.886 1.00 0.00 C ATOM 114 C VAL A 11 1.463 5.434 2.190 1.00 0.00 C ATOM 115 O VAL A 11 1.275 5.136 1.016 1.00 0.00 O ATOM 116 CB VAL A 11 -0.507 5.721 3.596 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.000 6.496 4.813 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.672 5.518 2.626 1.00 0.00 C ATOM 0 H VAL A 11 -0.128 7.109 1.012 1.00 0.00 H new ATOM 0 HA VAL A 11 1.225 7.064 3.573 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.117 4.758 3.927 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.794 5.934 5.305 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.174 6.644 5.509 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.385 7.465 4.496 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.471 4.972 3.127 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.045 6.488 2.298 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.331 4.949 1.761 1.00 0.00 H new ATOM 128 N PRO A 12 2.337 4.792 2.923 1.00 0.00 N ATOM 129 CA PRO A 12 3.137 3.679 2.381 1.00 0.00 C ATOM 130 C PRO A 12 2.268 2.433 2.452 1.00 0.00 C ATOM 131 O PRO A 12 1.765 2.093 3.522 1.00 0.00 O ATOM 132 CB PRO A 12 4.324 3.596 3.336 1.00 0.00 C ATOM 133 CG PRO A 12 3.793 4.075 4.648 1.00 0.00 C ATOM 134 CD PRO A 12 2.654 5.048 4.336 1.00 0.00 C ATOM 0 HA PRO A 12 3.470 3.797 1.350 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.701 2.576 3.411 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.151 4.217 2.994 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.434 3.239 5.248 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.575 4.568 5.225 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.791 4.869 4.977 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.959 6.082 4.495 1.00 0.00 H new ATOM 142 N CYS A 13 2.041 1.788 1.324 1.00 0.00 N ATOM 143 CA CYS A 13 1.166 0.620 1.320 1.00 0.00 C ATOM 144 C CYS A 13 1.739 -0.526 0.486 1.00 0.00 C ATOM 145 O CYS A 13 1.996 -0.378 -0.703 1.00 0.00 O ATOM 146 CB CYS A 13 -0.203 1.040 0.774 1.00 0.00 C ATOM 147 SG CYS A 13 -1.388 -0.297 1.038 1.00 0.00 S ATOM 0 H CYS A 13 2.436 2.040 0.418 1.00 0.00 H new ATOM 0 HA CYS A 13 1.074 0.251 2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.544 1.947 1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.128 1.270 -0.289 1.00 0.00 H new ATOM 152 N LYS A 14 1.927 -1.681 1.110 1.00 0.00 N ATOM 153 CA LYS A 14 2.469 -2.826 0.389 1.00 0.00 C ATOM 154 C LYS A 14 1.560 -3.205 -0.776 1.00 0.00 C ATOM 155 O LYS A 14 2.036 -3.496 -1.872 1.00 0.00 O ATOM 156 CB LYS A 14 2.616 -4.019 1.335 1.00 0.00 C ATOM 157 CG LYS A 14 3.746 -3.744 2.330 1.00 0.00 C ATOM 158 CD LYS A 14 3.894 -4.934 3.281 1.00 0.00 C ATOM 159 CE LYS A 14 5.027 -4.658 4.271 1.00 0.00 C ATOM 160 NZ LYS A 14 5.166 -5.813 5.203 1.00 0.00 N ATOM 0 H LYS A 14 1.717 -1.850 2.094 1.00 0.00 H new ATOM 0 HA LYS A 14 3.449 -2.553 -0.004 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.681 -4.191 1.868 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.830 -4.924 0.766 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.681 -3.574 1.796 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.533 -2.837 2.896 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.960 -5.102 3.818 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.104 -5.842 2.715 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.962 -4.496 3.734 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.820 -3.747 4.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.936 -5.625 5.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.276 -5.948 5.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.383 -6.673 4.660 1.00 0.00 H new ATOM 174 N PHE A 15 0.254 -3.181 -0.541 1.00 0.00 N ATOM 175 CA PHE A 15 -0.705 -3.509 -1.590 1.00 0.00 C ATOM 176 C PHE A 15 -2.130 -3.262 -1.113 1.00 0.00 C ATOM 177 O PHE A 15 -2.504 -3.664 -0.013 1.00 0.00 O ATOM 178 CB PHE A 15 -0.537 -4.964 -2.021 1.00 0.00 C ATOM 179 CG PHE A 15 -1.598 -5.319 -3.035 1.00 0.00 C ATOM 180 CD1 PHE A 15 -1.451 -4.917 -4.367 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.727 -6.049 -2.643 1.00 0.00 C ATOM 182 CE1 PHE A 15 -2.432 -5.247 -5.309 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.709 -6.378 -3.586 1.00 0.00 C ATOM 184 CZ PHE A 15 -3.562 -5.974 -4.919 1.00 0.00 C ATOM 0 H PHE A 15 -0.163 -2.940 0.358 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.513 -2.863 -2.446 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.454 -5.115 -2.449 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.613 -5.621 -1.155 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.581 -4.352 -4.668 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.840 -6.358 -1.614 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.317 -4.940 -6.338 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.579 -6.943 -3.285 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.321 -6.224 -5.646 1.00 0.00 H new ATOM 194 N GLY A 16 -2.925 -2.597 -1.945 1.00 0.00 N ATOM 195 CA GLY A 16 -4.309 -2.302 -1.589 1.00 0.00 C ATOM 196 C GLY A 16 -4.814 -1.081 -2.348 1.00 0.00 C ATOM 197 O GLY A 16 -4.192 -0.637 -3.313 1.00 0.00 O ATOM 0 H GLY A 16 -2.639 -2.255 -2.862 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.939 -3.162 -1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.384 -2.125 -0.516 1.00 0.00 H new ATOM 201 N CYS A 17 -5.944 -0.537 -1.903 1.00 0.00 N ATOM 202 CA CYS A 17 -6.521 0.635 -2.547 1.00 0.00 C ATOM 203 C CYS A 17 -6.146 1.888 -1.764 1.00 0.00 C ATOM 204 O CYS A 17 -6.336 1.944 -0.553 1.00 0.00 O ATOM 205 CB CYS A 17 -8.055 0.501 -2.595 1.00 0.00 C ATOM 206 SG CYS A 17 -8.510 -1.001 -3.496 1.00 0.00 S ATOM 0 H CYS A 17 -6.473 -0.887 -1.105 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.133 0.712 -3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.458 0.465 -1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.491 1.374 -3.081 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.805 -1.110 -3.531 1.00 0.00 H new ATOM 211 N CYS A 18 -5.612 2.890 -2.452 1.00 0.00 N ATOM 212 CA CYS A 18 -5.221 4.120 -1.778 1.00 0.00 C ATOM 213 C CYS A 18 -6.250 5.222 -2.029 1.00 0.00 C ATOM 214 O CYS A 18 -6.351 5.761 -3.133 1.00 0.00 O ATOM 215 CB CYS A 18 -3.842 4.567 -2.269 1.00 0.00 C ATOM 216 SG CYS A 18 -3.304 6.012 -1.325 1.00 0.00 S ATOM 0 H CYS A 18 -5.442 2.877 -3.458 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.175 3.930 -0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.123 3.756 -2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.883 4.808 -3.331 1.00 0.00 H new ATOM 221 N ARG A 19 -7.004 5.555 -0.986 1.00 0.00 N ATOM 222 CA ARG A 19 -8.019 6.596 -1.080 1.00 0.00 C ATOM 223 C ARG A 19 -8.038 7.456 0.181 1.00 0.00 C ATOM 224 O ARG A 19 -7.708 6.985 1.269 1.00 0.00 O ATOM 225 CB ARG A 19 -9.389 5.970 -1.300 1.00 0.00 C ATOM 226 CG ARG A 19 -9.420 5.409 -2.712 1.00 0.00 C ATOM 227 CD ARG A 19 -10.761 4.744 -2.990 1.00 0.00 C ATOM 228 NE ARG A 19 -10.766 4.282 -4.367 1.00 0.00 N ATOM 229 CZ ARG A 19 -11.806 3.640 -4.896 1.00 0.00 C ATOM 230 NH1 ARG A 19 -12.877 3.400 -4.184 1.00 0.00 N ATOM 231 NH2 ARG A 19 -11.755 3.243 -6.141 1.00 0.00 N ATOM 0 H ARG A 19 -6.931 5.119 -0.067 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.774 7.235 -1.928 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.570 5.180 -0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.175 6.713 -1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.248 6.209 -3.432 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.615 4.686 -2.840 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.918 3.908 -2.309 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.576 5.449 -2.823 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.946 4.455 -4.948 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.922 3.706 -3.212 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.667 2.907 -4.601 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.922 3.426 -6.701 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.548 2.751 -6.552 1.00 0.00 H new ATOM 245 N GLU A 20 -8.432 8.718 0.030 1.00 0.00 N ATOM 246 CA GLU A 20 -8.495 9.627 1.170 1.00 0.00 C ATOM 247 C GLU A 20 -7.185 9.605 1.952 1.00 0.00 C ATOM 248 O GLU A 20 -7.186 9.619 3.182 1.00 0.00 O ATOM 249 CB GLU A 20 -9.648 9.229 2.094 1.00 0.00 C ATOM 250 CG GLU A 20 -10.962 9.262 1.314 1.00 0.00 C ATOM 251 CD GLU A 20 -11.286 10.693 0.898 1.00 0.00 C ATOM 252 OE1 GLU A 20 -10.737 11.603 1.500 1.00 0.00 O ATOM 253 OE2 GLU A 20 -12.082 10.861 -0.011 1.00 0.00 O ATOM 0 H GLU A 20 -8.710 9.131 -0.861 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.662 10.636 0.793 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.477 8.231 2.497 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.700 9.911 2.943 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.887 8.626 0.432 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.769 8.861 1.928 1.00 0.00 H new ATOM 260 N ASP A 21 -6.073 9.570 1.228 1.00 0.00 N ATOM 261 CA ASP A 21 -4.759 9.545 1.859 1.00 0.00 C ATOM 262 C ASP A 21 -4.651 8.381 2.841 1.00 0.00 C ATOM 263 O ASP A 21 -3.978 8.481 3.865 1.00 0.00 O ATOM 264 CB ASP A 21 -4.510 10.861 2.598 1.00 0.00 C ATOM 265 CG ASP A 21 -4.345 11.999 1.599 1.00 0.00 C ATOM 266 OD1 ASP A 21 -4.148 11.714 0.429 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.413 13.144 2.019 1.00 0.00 O ATOM 0 H ASP A 21 -6.054 9.558 0.208 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.008 9.416 1.079 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.342 11.073 3.269 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.616 10.777 3.216 1.00 0.00 H new ATOM 272 N ARG A 22 -5.316 7.277 2.515 1.00 0.00 N ATOM 273 CA ARG A 22 -5.287 6.091 3.368 1.00 0.00 C ATOM 274 C ARG A 22 -5.367 4.830 2.514 1.00 0.00 C ATOM 275 O ARG A 22 -6.176 4.752 1.590 1.00 0.00 O ATOM 276 CB ARG A 22 -6.463 6.120 4.348 1.00 0.00 C ATOM 277 CG ARG A 22 -6.386 4.905 5.274 1.00 0.00 C ATOM 278 CD ARG A 22 -7.482 5.001 6.337 1.00 0.00 C ATOM 279 NE ARG A 22 -7.213 6.118 7.235 1.00 0.00 N ATOM 280 CZ ARG A 22 -8.069 6.467 8.200 1.00 0.00 C ATOM 281 NH1 ARG A 22 -9.189 5.807 8.375 1.00 0.00 N ATOM 282 NH2 ARG A 22 -7.790 7.477 8.975 1.00 0.00 N ATOM 0 H ARG A 22 -5.879 7.178 1.671 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.352 6.087 3.928 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.439 7.039 4.934 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.406 6.115 3.801 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.504 3.987 4.697 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.406 4.859 5.750 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.452 5.134 5.859 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.531 4.072 6.905 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.348 6.647 7.124 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.415 5.017 7.771 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.834 6.084 9.115 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.922 7.996 8.843 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.440 7.748 9.713 1.00 0.00 H new ATOM 296 N CYS A 23 -4.532 3.843 2.819 1.00 0.00 N ATOM 297 CA CYS A 23 -4.540 2.604 2.050 1.00 0.00 C ATOM 298 C CYS A 23 -5.330 1.512 2.767 1.00 0.00 C ATOM 299 O CYS A 23 -5.014 1.143 3.900 1.00 0.00 O ATOM 300 CB CYS A 23 -3.113 2.112 1.798 1.00 0.00 C ATOM 301 SG CYS A 23 -3.198 0.577 0.833 1.00 0.00 S ATOM 0 H CYS A 23 -3.852 3.874 3.579 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.022 2.818 1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.541 2.867 1.259 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.599 1.938 2.744 1.00 0.00 H new ATOM 306 N ARG A 24 -6.354 0.996 2.090 1.00 0.00 N ATOM 307 CA ARG A 24 -7.189 -0.061 2.655 1.00 0.00 C ATOM 308 C ARG A 24 -6.983 -1.368 1.900 1.00 0.00 C ATOM 309 O ARG A 24 -6.967 -1.388 0.669 1.00 0.00 O ATOM 310 CB ARG A 24 -8.665 0.323 2.563 1.00 0.00 C ATOM 311 CG ARG A 24 -9.500 -0.701 3.323 1.00 0.00 C ATOM 312 CD ARG A 24 -10.981 -0.424 3.081 1.00 0.00 C ATOM 313 NE ARG A 24 -11.788 -1.249 3.966 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.121 -1.217 3.937 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.752 -0.438 3.096 1.00 0.00 N ATOM 316 NH2 ARG A 24 -13.803 -1.974 4.756 1.00 0.00 N ATOM 0 H ARG A 24 -6.625 1.292 1.152 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.902 -0.191 3.699 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.821 1.318 2.980 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.978 0.362 1.520 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.248 -1.709 2.994 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.278 -0.649 4.389 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.196 0.630 3.255 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.234 -0.634 2.042 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.321 -1.870 4.627 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.224 0.153 2.454 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.772 -0.422 3.083 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.315 -2.584 5.412 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.823 -1.954 4.739 1.00 0.00 H new