USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, 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 17 THR OG1 : rot 180:sc= -0.0788 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 -10.833 -1.965 -1.938 1.00 0.00 N ATOM 9 CA ASP A 2 -9.871 -2.280 -2.969 1.00 0.00 C ATOM 10 C ASP A 2 -8.526 -2.469 -2.338 1.00 0.00 C ATOM 11 O ASP A 2 -8.063 -1.611 -1.574 1.00 0.00 O ATOM 12 CB ASP A 2 -9.812 -1.188 -4.035 1.00 0.00 C ATOM 13 CG ASP A 2 -8.809 -1.500 -5.122 1.00 0.00 C ATOM 14 OD1 ASP A 2 -8.969 -2.523 -5.804 1.00 0.00 O ATOM 15 OD2 ASP A 2 -7.874 -0.707 -5.332 1.00 0.00 O ATOM 0 HA ASP A 2 -10.180 -3.199 -3.467 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.799 -1.064 -4.480 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.552 -0.239 -3.566 1.00 0.00 H new ATOM 20 N CYS A 3 -7.929 -3.590 -2.580 1.00 0.00 N ATOM 21 CA CYS A 3 -6.646 -3.873 -2.015 1.00 0.00 C ATOM 22 C CYS A 3 -5.574 -3.746 -3.036 1.00 0.00 C ATOM 23 O CYS A 3 -5.713 -4.215 -4.172 1.00 0.00 O ATOM 24 CB CYS A 3 -6.603 -5.230 -1.357 1.00 0.00 C ATOM 25 SG CYS A 3 -7.800 -5.443 0.008 1.00 0.00 S ATOM 0 H CYS A 3 -8.310 -4.330 -3.169 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.469 -3.131 -1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.792 -5.993 -2.112 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.598 -5.403 -0.973 1.00 0.00 H new ATOM 30 N ARG A 4 -4.514 -3.103 -2.649 1.00 0.00 N ATOM 31 CA ARG A 4 -3.401 -2.859 -3.542 1.00 0.00 C ATOM 32 C ARG A 4 -2.094 -3.052 -2.817 1.00 0.00 C ATOM 33 O ARG A 4 -1.927 -2.600 -1.674 1.00 0.00 O ATOM 34 CB ARG A 4 -3.461 -1.430 -4.112 1.00 0.00 C ATOM 35 CG ARG A 4 -4.699 -1.145 -4.939 1.00 0.00 C ATOM 36 CD ARG A 4 -4.756 0.291 -5.428 1.00 0.00 C ATOM 37 NE ARG A 4 -4.750 1.275 -4.331 1.00 0.00 N ATOM 38 CZ ARG A 4 -5.829 1.969 -3.927 1.00 0.00 C ATOM 39 NH1 ARG A 4 -7.061 1.558 -4.253 1.00 0.00 N ATOM 40 NH2 ARG A 4 -5.678 3.012 -3.124 1.00 0.00 N ATOM 0 H ARG A 4 -4.388 -2.730 -1.708 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.468 -3.572 -4.364 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.417 -0.719 -3.287 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.578 -1.259 -4.728 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.722 -1.818 -5.796 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.587 -1.358 -4.343 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.905 0.480 -6.082 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.656 0.429 -6.027 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.868 1.441 -3.846 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.186 0.714 -4.811 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.875 2.089 -3.943 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.746 3.286 -2.814 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.494 3.541 -2.816 1.00 0.00 H new ATOM 54 N CYS A 5 -1.186 -3.740 -3.434 1.00 0.00 N ATOM 55 CA CYS A 5 0.118 -3.861 -2.879 1.00 0.00 C ATOM 56 C CYS A 5 1.030 -2.893 -3.548 1.00 0.00 C ATOM 57 O CYS A 5 1.213 -2.900 -4.763 1.00 0.00 O ATOM 58 CB CYS A 5 0.681 -5.260 -2.933 1.00 0.00 C ATOM 59 SG CYS A 5 -0.247 -6.502 -1.962 1.00 0.00 S ATOM 0 H CYS A 5 -1.326 -4.224 -4.321 1.00 0.00 H new ATOM 0 HA CYS A 5 0.034 -3.628 -1.817 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.713 -5.583 -3.973 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.710 -5.236 -2.575 1.00 0.00 H new ATOM 64 N LEU A 6 1.575 -2.074 -2.762 1.00 0.00 N ATOM 65 CA LEU A 6 2.429 -1.016 -3.210 1.00 0.00 C ATOM 66 C LEU A 6 3.861 -1.340 -2.872 1.00 0.00 C ATOM 67 O LEU A 6 4.225 -1.415 -1.699 1.00 0.00 O ATOM 68 CB LEU A 6 2.019 0.300 -2.537 1.00 0.00 C ATOM 69 CG LEU A 6 2.871 1.534 -2.865 1.00 0.00 C ATOM 70 CD1 LEU A 6 2.785 1.893 -4.342 1.00 0.00 C ATOM 71 CD2 LEU A 6 2.458 2.707 -1.996 1.00 0.00 C ATOM 0 H LEU A 6 1.450 -2.102 -1.750 1.00 0.00 H new ATOM 0 HA LEU A 6 2.333 -0.910 -4.291 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.987 0.516 -2.812 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.037 0.151 -1.457 1.00 0.00 H new ATOM 0 HG LEU A 6 3.912 1.293 -2.649 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.400 2.771 -4.539 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.144 1.056 -4.941 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.749 2.109 -4.604 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.071 3.574 -2.240 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.409 2.942 -2.176 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.597 2.449 -0.946 1.00 0.00 H new ATOM 83 N CYS A 7 4.658 -1.593 -3.862 1.00 0.00 N ATOM 84 CA CYS A 7 6.042 -1.797 -3.605 1.00 0.00 C ATOM 85 C CYS A 7 6.776 -0.491 -3.789 1.00 0.00 C ATOM 86 O CYS A 7 6.793 0.088 -4.877 1.00 0.00 O ATOM 87 CB CYS A 7 6.638 -2.929 -4.454 1.00 0.00 C ATOM 88 SG CYS A 7 5.857 -4.573 -4.182 1.00 0.00 S ATOM 0 H CYS A 7 4.377 -1.662 -4.840 1.00 0.00 H new ATOM 0 HA CYS A 7 6.161 -2.125 -2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.544 -2.665 -5.507 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.704 -3.006 -4.239 1.00 0.00 H new ATOM 93 N ARG A 8 7.377 -0.045 -2.729 1.00 0.00 N ATOM 94 CA ARG A 8 8.059 1.200 -2.699 1.00 0.00 C ATOM 95 C ARG A 8 9.532 0.941 -2.449 1.00 0.00 C ATOM 96 O ARG A 8 9.920 0.536 -1.336 1.00 0.00 O ATOM 97 CB ARG A 8 7.463 2.063 -1.588 1.00 0.00 C ATOM 98 CG ARG A 8 8.003 3.478 -1.513 1.00 0.00 C ATOM 99 CD ARG A 8 7.384 4.216 -0.340 1.00 0.00 C ATOM 100 NE ARG A 8 7.752 3.598 0.944 1.00 0.00 N ATOM 101 CZ ARG A 8 6.963 3.520 2.022 1.00 0.00 C ATOM 102 NH1 ARG A 8 5.742 4.030 1.994 1.00 0.00 N ATOM 103 NH2 ARG A 8 7.414 2.932 3.128 1.00 0.00 N ATOM 0 H ARG A 8 7.404 -0.552 -1.844 1.00 0.00 H new ATOM 0 HA ARG A 8 7.949 1.726 -3.647 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.383 2.110 -1.725 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.642 1.571 -0.632 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.088 3.456 -1.406 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.785 4.007 -2.441 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.710 5.256 -0.351 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.299 4.221 -0.444 1.00 0.00 H new ATOM 0 HE ARG A 8 8.686 3.196 1.018 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.399 4.485 1.148 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.144 3.968 2.818 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.357 2.544 3.151 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.817 2.870 3.952 1.00 0.00 H new ATOM 117 N ARG A 9 10.334 1.086 -3.509 1.00 0.00 N ATOM 118 CA ARG A 9 11.790 0.904 -3.456 1.00 0.00 C ATOM 119 C ARG A 9 12.181 -0.499 -3.057 1.00 0.00 C ATOM 120 O ARG A 9 13.241 -0.735 -2.473 1.00 0.00 O ATOM 121 CB ARG A 9 12.429 1.926 -2.548 1.00 0.00 C ATOM 122 CG ARG A 9 12.552 3.319 -3.160 1.00 0.00 C ATOM 123 CD ARG A 9 13.549 3.312 -4.321 1.00 0.00 C ATOM 124 NE ARG A 9 14.871 2.835 -3.879 1.00 0.00 N ATOM 125 CZ ARG A 9 15.859 2.374 -4.674 1.00 0.00 C ATOM 126 NH1 ARG A 9 15.703 2.307 -6.001 1.00 0.00 N ATOM 127 NH2 ARG A 9 17.001 1.972 -4.130 1.00 0.00 N ATOM 0 H ARG A 9 9.989 1.335 -4.436 1.00 0.00 H new ATOM 0 HA ARG A 9 12.167 1.060 -4.467 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.845 1.995 -1.630 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.422 1.576 -2.268 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.577 3.654 -3.513 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.877 4.029 -2.399 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.176 2.672 -5.121 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.640 4.317 -4.733 1.00 0.00 H new ATOM 0 HE ARG A 9 15.057 2.855 -2.876 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.826 2.607 -6.427 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.461 1.956 -6.586 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.126 2.013 -3.119 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.753 1.622 -4.723 1.00 0.00 H new ATOM 141 N GLY A 10 11.327 -1.411 -3.364 1.00 0.00 N ATOM 142 CA GLY A 10 11.582 -2.791 -3.079 1.00 0.00 C ATOM 143 C GLY A 10 10.816 -3.272 -1.881 1.00 0.00 C ATOM 144 O GLY A 10 10.584 -4.465 -1.728 1.00 0.00 O ATOM 0 H GLY A 10 10.432 -1.229 -3.819 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.315 -3.395 -3.946 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.649 -2.934 -2.908 1.00 0.00 H new ATOM 148 N ASP A 11 10.398 -2.359 -1.036 1.00 0.00 N ATOM 149 CA ASP A 11 9.660 -2.747 0.143 1.00 0.00 C ATOM 150 C ASP A 11 8.201 -2.770 -0.183 1.00 0.00 C ATOM 151 O ASP A 11 7.635 -1.752 -0.590 1.00 0.00 O ATOM 152 CB ASP A 11 9.918 -1.808 1.315 1.00 0.00 C ATOM 153 CG ASP A 11 9.177 -2.253 2.553 1.00 0.00 C ATOM 154 OD1 ASP A 11 9.584 -3.259 3.160 1.00 0.00 O ATOM 155 OD2 ASP A 11 8.188 -1.604 2.954 1.00 0.00 O ATOM 0 H ASP A 11 10.553 -1.356 -1.140 1.00 0.00 H new ATOM 0 HA ASP A 11 9.997 -3.738 0.446 1.00 0.00 H new ATOM 0 HB2 ASP A 11 10.987 -1.770 1.524 1.00 0.00 H new ATOM 0 HB3 ASP A 11 9.609 -0.797 1.048 1.00 0.00 H new ATOM 160 N CYS A 12 7.591 -3.899 -0.045 1.00 0.00 N ATOM 161 CA CYS A 12 6.223 -4.009 -0.405 1.00 0.00 C ATOM 162 C CYS A 12 5.315 -3.849 0.753 1.00 0.00 C ATOM 163 O CYS A 12 5.485 -4.451 1.809 1.00 0.00 O ATOM 164 CB CYS A 12 5.919 -5.255 -1.193 1.00 0.00 C ATOM 165 SG CYS A 12 6.951 -5.446 -2.701 1.00 0.00 S ATOM 0 H CYS A 12 8.018 -4.753 0.313 1.00 0.00 H new ATOM 0 HA CYS A 12 6.029 -3.171 -1.074 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.064 -6.124 -0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.868 -5.244 -1.482 1.00 0.00 H new ATOM 170 N ARG A 13 4.389 -3.002 0.552 1.00 0.00 N ATOM 171 CA ARG A 13 3.377 -2.705 1.513 1.00 0.00 C ATOM 172 C ARG A 13 2.047 -3.095 0.924 1.00 0.00 C ATOM 173 O ARG A 13 1.650 -2.572 -0.105 1.00 0.00 O ATOM 174 CB ARG A 13 3.371 -1.195 1.806 1.00 0.00 C ATOM 175 CG ARG A 13 2.304 -0.732 2.804 1.00 0.00 C ATOM 176 CD ARG A 13 2.553 -1.274 4.201 1.00 0.00 C ATOM 177 NE ARG A 13 3.839 -0.815 4.732 1.00 0.00 N ATOM 178 CZ ARG A 13 4.280 -1.022 5.972 1.00 0.00 C ATOM 179 NH1 ARG A 13 3.528 -1.675 6.855 1.00 0.00 N ATOM 180 NH2 ARG A 13 5.485 -0.571 6.325 1.00 0.00 N ATOM 0 H ARG A 13 4.300 -2.470 -0.313 1.00 0.00 H new ATOM 0 HA ARG A 13 3.565 -3.250 2.438 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.352 -0.911 2.188 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.226 -0.659 0.868 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.287 0.357 2.836 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.322 -1.056 2.460 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.749 -0.956 4.865 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.535 -2.364 4.179 1.00 0.00 H new ATOM 0 HE ARG A 13 4.447 -0.294 4.100 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.607 -2.021 6.584 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.872 -1.830 7.803 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.061 -0.072 5.647 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.830 -0.725 7.272 1.00 0.00 H new ATOM 194 N CYS A 14 1.377 -3.997 1.530 1.00 0.00 N ATOM 195 CA CYS A 14 0.067 -4.332 1.074 1.00 0.00 C ATOM 196 C CYS A 14 -0.945 -3.634 1.930 1.00 0.00 C ATOM 197 O CYS A 14 -0.918 -3.749 3.164 1.00 0.00 O ATOM 198 CB CYS A 14 -0.170 -5.842 1.012 1.00 0.00 C ATOM 199 SG CYS A 14 0.841 -6.704 -0.248 1.00 0.00 S ATOM 0 H CYS A 14 1.704 -4.521 2.342 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.039 -3.986 0.046 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.042 -6.273 1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.224 -6.026 0.805 1.00 0.00 H new ATOM 204 N ILE A 15 -1.797 -2.874 1.300 1.00 0.00 N ATOM 205 CA ILE A 15 -2.763 -2.087 2.008 1.00 0.00 C ATOM 206 C ILE A 15 -4.116 -2.168 1.314 1.00 0.00 C ATOM 207 O ILE A 15 -4.201 -2.286 0.081 1.00 0.00 O ATOM 208 CB ILE A 15 -2.282 -0.596 2.137 1.00 0.00 C ATOM 209 CG1 ILE A 15 -3.321 0.270 2.879 1.00 0.00 C ATOM 210 CG2 ILE A 15 -1.935 -0.004 0.769 1.00 0.00 C ATOM 211 CD1 ILE A 15 -2.928 1.717 3.047 1.00 0.00 C ATOM 0 H ILE A 15 -1.840 -2.784 0.285 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.869 -2.489 3.016 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.371 -0.596 2.736 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.266 0.224 2.337 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.497 -0.162 3.864 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.606 1.028 0.892 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.136 -0.588 0.312 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.816 -0.030 0.127 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.717 2.249 3.579 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.001 1.778 3.617 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.782 2.170 2.067 1.00 0.00 H new ATOM 223 N CYS A 16 -5.154 -2.149 2.083 1.00 0.00 N ATOM 224 CA CYS A 16 -6.474 -2.160 1.543 1.00 0.00 C ATOM 225 C CYS A 16 -7.134 -0.843 1.837 1.00 0.00 C ATOM 226 O CYS A 16 -6.858 -0.224 2.864 1.00 0.00 O ATOM 227 CB CYS A 16 -7.313 -3.315 2.095 1.00 0.00 C ATOM 228 SG CYS A 16 -6.714 -4.978 1.659 1.00 0.00 S ATOM 0 H CYS A 16 -5.112 -2.125 3.102 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.403 -2.310 0.466 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.349 -3.231 3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.335 -3.207 1.733 1.00 0.00 H new ATOM 233 N THR A 17 -7.926 -0.361 0.926 1.00 0.00 N ATOM 234 CA THR A 17 -8.642 0.858 1.149 1.00 0.00 C ATOM 235 C THR A 17 -9.964 0.826 0.406 1.00 0.00 C ATOM 236 O THR A 17 -10.007 0.569 -0.802 1.00 0.00 O ATOM 237 CB THR A 17 -7.833 2.074 0.680 1.00 0.00 C ATOM 238 OG1 THR A 17 -6.501 2.034 1.247 1.00 0.00 O ATOM 239 CG2 THR A 17 -8.507 3.377 1.094 1.00 0.00 C ATOM 0 H THR A 17 -8.092 -0.796 0.018 1.00 0.00 H new ATOM 0 HA THR A 17 -8.818 0.948 2.221 1.00 0.00 H new ATOM 0 HB THR A 17 -7.777 2.035 -0.408 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.992 2.813 0.941 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.911 4.221 0.748 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.501 3.429 0.651 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.592 3.414 2.180 1.00 0.00 H new