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 -150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 -10.679 -2.891 -1.682 1.00 0.00 N ATOM 9 CA ASP A 2 -9.719 -2.987 -2.762 1.00 0.00 C ATOM 10 C ASP A 2 -8.323 -2.846 -2.214 1.00 0.00 C ATOM 11 O ASP A 2 -7.943 -1.775 -1.721 1.00 0.00 O ATOM 12 CB ASP A 2 -9.997 -1.897 -3.815 1.00 0.00 C ATOM 13 CG ASP A 2 -8.943 -1.822 -4.906 1.00 0.00 C ATOM 14 OD1 ASP A 2 -8.630 -2.856 -5.525 1.00 0.00 O ATOM 15 OD2 ASP A 2 -8.406 -0.715 -5.160 1.00 0.00 O ATOM 0 HA ASP A 2 -9.813 -3.962 -3.241 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.968 -2.085 -4.272 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.061 -0.930 -3.316 1.00 0.00 H new ATOM 20 N CYS A 3 -7.579 -3.921 -2.221 1.00 0.00 N ATOM 21 CA CYS A 3 -6.222 -3.860 -1.761 1.00 0.00 C ATOM 22 C CYS A 3 -5.287 -3.542 -2.882 1.00 0.00 C ATOM 23 O CYS A 3 -5.218 -4.237 -3.909 1.00 0.00 O ATOM 24 CB CYS A 3 -5.785 -5.092 -1.003 1.00 0.00 C ATOM 25 SG CYS A 3 -6.737 -5.404 0.529 1.00 0.00 S ATOM 0 H CYS A 3 -7.888 -4.840 -2.538 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.183 -3.043 -1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.876 -5.959 -1.657 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.730 -4.994 -0.749 1.00 0.00 H new ATOM 30 N ARG A 4 -4.605 -2.492 -2.681 1.00 0.00 N ATOM 31 CA ARG A 4 -3.679 -1.923 -3.623 1.00 0.00 C ATOM 32 C ARG A 4 -2.304 -2.056 -3.044 1.00 0.00 C ATOM 33 O ARG A 4 -2.046 -1.571 -1.938 1.00 0.00 O ATOM 34 CB ARG A 4 -3.998 -0.439 -3.780 1.00 0.00 C ATOM 35 CG ARG A 4 -5.454 -0.172 -4.064 1.00 0.00 C ATOM 36 CD ARG A 4 -5.774 1.298 -4.028 1.00 0.00 C ATOM 37 NE ARG A 4 -7.204 1.520 -4.185 1.00 0.00 N ATOM 38 CZ ARG A 4 -7.843 2.656 -3.870 1.00 0.00 C ATOM 39 NH1 ARG A 4 -7.161 3.691 -3.378 1.00 0.00 N ATOM 40 NH2 ARG A 4 -9.158 2.744 -4.027 1.00 0.00 N ATOM 0 H ARG A 4 -4.665 -1.960 -1.813 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.746 -2.425 -4.588 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.710 0.086 -2.870 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.395 -0.028 -4.590 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.713 -0.576 -5.043 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.068 -0.695 -3.331 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.437 1.725 -3.084 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.232 1.812 -4.822 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.762 0.754 -4.563 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.153 3.619 -3.241 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.648 4.555 -3.139 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.683 1.947 -4.387 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.644 3.608 -3.787 1.00 0.00 H new ATOM 54 N CYS A 5 -1.437 -2.712 -3.720 1.00 0.00 N ATOM 55 CA CYS A 5 -0.126 -2.859 -3.199 1.00 0.00 C ATOM 56 C CYS A 5 0.834 -1.902 -3.833 1.00 0.00 C ATOM 57 O CYS A 5 0.795 -1.645 -5.049 1.00 0.00 O ATOM 58 CB CYS A 5 0.365 -4.294 -3.239 1.00 0.00 C ATOM 59 SG CYS A 5 -0.647 -5.442 -2.227 1.00 0.00 S ATOM 0 H CYS A 5 -1.605 -3.152 -4.625 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.179 -2.597 -2.142 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.368 -4.640 -4.273 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.397 -4.327 -2.889 1.00 0.00 H new ATOM 64 N LEU A 6 1.633 -1.335 -3.009 1.00 0.00 N ATOM 65 CA LEU A 6 2.629 -0.395 -3.387 1.00 0.00 C ATOM 66 C LEU A 6 3.977 -0.986 -3.038 1.00 0.00 C ATOM 67 O LEU A 6 4.321 -1.125 -1.857 1.00 0.00 O ATOM 68 CB LEU A 6 2.406 0.920 -2.615 1.00 0.00 C ATOM 69 CG LEU A 6 3.378 2.067 -2.910 1.00 0.00 C ATOM 70 CD1 LEU A 6 3.255 2.528 -4.354 1.00 0.00 C ATOM 71 CD2 LEU A 6 3.140 3.225 -1.955 1.00 0.00 C ATOM 0 H LEU A 6 1.613 -1.519 -2.006 1.00 0.00 H new ATOM 0 HA LEU A 6 2.580 -0.182 -4.455 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.395 1.269 -2.824 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.453 0.700 -1.548 1.00 0.00 H new ATOM 0 HG LEU A 6 4.393 1.699 -2.760 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.956 3.343 -4.537 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.482 1.697 -5.022 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.239 2.875 -4.540 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.839 4.031 -2.179 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.119 3.588 -2.071 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.291 2.888 -0.930 1.00 0.00 H new ATOM 83 N CYS A 7 4.701 -1.407 -4.021 1.00 0.00 N ATOM 84 CA CYS A 7 6.009 -1.929 -3.776 1.00 0.00 C ATOM 85 C CYS A 7 7.021 -0.895 -4.154 1.00 0.00 C ATOM 86 O CYS A 7 7.081 -0.470 -5.322 1.00 0.00 O ATOM 87 CB CYS A 7 6.251 -3.227 -4.550 1.00 0.00 C ATOM 88 SG CYS A 7 5.076 -4.571 -4.158 1.00 0.00 S ATOM 0 H CYS A 7 4.413 -1.401 -4.999 1.00 0.00 H new ATOM 0 HA CYS A 7 6.100 -2.167 -2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.198 -3.014 -5.618 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.263 -3.575 -4.345 1.00 0.00 H new ATOM 93 N ARG A 8 7.797 -0.469 -3.181 1.00 0.00 N ATOM 94 CA ARG A 8 8.797 0.558 -3.367 1.00 0.00 C ATOM 95 C ARG A 8 9.995 0.216 -2.523 1.00 0.00 C ATOM 96 O ARG A 8 9.838 -0.346 -1.437 1.00 0.00 O ATOM 97 CB ARG A 8 8.243 1.956 -2.981 1.00 0.00 C ATOM 98 CG ARG A 8 7.052 2.405 -3.834 1.00 0.00 C ATOM 99 CD ARG A 8 7.460 2.624 -5.286 1.00 0.00 C ATOM 100 NE ARG A 8 6.305 2.622 -6.204 1.00 0.00 N ATOM 101 CZ ARG A 8 6.195 3.385 -7.296 1.00 0.00 C ATOM 102 NH1 ARG A 8 7.071 4.359 -7.522 1.00 0.00 N ATOM 103 NH2 ARG A 8 5.198 3.183 -8.144 1.00 0.00 N ATOM 0 H ARG A 8 7.750 -0.830 -2.228 1.00 0.00 H new ATOM 0 HA ARG A 8 9.080 0.600 -4.419 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.943 1.941 -1.933 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.042 2.692 -3.073 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.264 1.654 -3.785 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.638 3.328 -3.427 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.987 3.574 -5.373 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.159 1.843 -5.585 1.00 0.00 H new ATOM 0 HE ARG A 8 5.533 1.991 -5.989 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.830 4.526 -6.861 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.984 4.939 -8.356 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.516 2.446 -7.963 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.112 3.764 -8.978 1.00 0.00 H new ATOM 117 N ARG A 9 11.182 0.489 -3.058 1.00 0.00 N ATOM 118 CA ARG A 9 12.487 0.263 -2.385 1.00 0.00 C ATOM 119 C ARG A 9 12.710 -1.226 -2.106 1.00 0.00 C ATOM 120 O ARG A 9 13.471 -1.605 -1.203 1.00 0.00 O ATOM 121 CB ARG A 9 12.586 1.046 -1.073 1.00 0.00 C ATOM 122 CG ARG A 9 12.253 2.521 -1.184 1.00 0.00 C ATOM 123 CD ARG A 9 13.158 3.275 -2.145 1.00 0.00 C ATOM 124 NE ARG A 9 12.703 4.659 -2.263 1.00 0.00 N ATOM 125 CZ ARG A 9 13.243 5.624 -3.000 1.00 0.00 C ATOM 126 NH1 ARG A 9 14.363 5.424 -3.678 1.00 0.00 N ATOM 127 NH2 ARG A 9 12.650 6.805 -3.043 1.00 0.00 N ATOM 0 H ARG A 9 11.281 0.883 -3.993 1.00 0.00 H new ATOM 0 HA ARG A 9 13.261 0.621 -3.064 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.916 0.591 -0.344 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.598 0.945 -0.682 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.219 2.629 -1.511 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.324 2.977 -0.197 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.187 3.249 -1.787 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.148 2.794 -3.123 1.00 0.00 H new ATOM 0 HE ARG A 9 11.879 4.913 -1.719 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.827 4.516 -3.640 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.762 6.178 -4.238 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.792 6.964 -2.515 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.051 7.557 -3.604 1.00 0.00 H new ATOM 141 N GLY A 10 12.033 -2.053 -2.874 1.00 0.00 N ATOM 142 CA GLY A 10 12.122 -3.486 -2.721 1.00 0.00 C ATOM 143 C GLY A 10 11.333 -3.975 -1.526 1.00 0.00 C ATOM 144 O GLY A 10 11.612 -5.039 -0.976 1.00 0.00 O ATOM 0 H GLY A 10 11.407 -1.750 -3.620 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.752 -3.971 -3.624 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.167 -3.775 -2.609 1.00 0.00 H new ATOM 148 N ASP A 11 10.366 -3.196 -1.114 1.00 0.00 N ATOM 149 CA ASP A 11 9.532 -3.528 0.024 1.00 0.00 C ATOM 150 C ASP A 11 8.073 -3.280 -0.327 1.00 0.00 C ATOM 151 O ASP A 11 7.710 -2.187 -0.777 1.00 0.00 O ATOM 152 CB ASP A 11 9.964 -2.681 1.227 1.00 0.00 C ATOM 153 CG ASP A 11 9.080 -2.835 2.436 1.00 0.00 C ATOM 154 OD1 ASP A 11 9.161 -3.868 3.134 1.00 0.00 O ATOM 155 OD2 ASP A 11 8.325 -1.901 2.743 1.00 0.00 O ATOM 0 H ASP A 11 10.130 -2.308 -1.557 1.00 0.00 H new ATOM 0 HA ASP A 11 9.646 -4.581 0.282 1.00 0.00 H new ATOM 0 HB2 ASP A 11 10.984 -2.950 1.500 1.00 0.00 H new ATOM 0 HB3 ASP A 11 9.979 -1.632 0.932 1.00 0.00 H new ATOM 160 N CYS A 12 7.246 -4.291 -0.190 1.00 0.00 N ATOM 161 CA CYS A 12 5.849 -4.138 -0.540 1.00 0.00 C ATOM 162 C CYS A 12 4.994 -3.805 0.623 1.00 0.00 C ATOM 163 O CYS A 12 5.055 -4.442 1.684 1.00 0.00 O ATOM 164 CB CYS A 12 5.279 -5.332 -1.258 1.00 0.00 C ATOM 165 SG CYS A 12 6.086 -5.726 -2.832 1.00 0.00 S ATOM 0 H CYS A 12 7.508 -5.214 0.155 1.00 0.00 H new ATOM 0 HA CYS A 12 5.838 -3.293 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.348 -6.200 -0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.219 -5.156 -1.443 1.00 0.00 H new ATOM 170 N ARG A 13 4.207 -2.816 0.423 1.00 0.00 N ATOM 171 CA ARG A 13 3.250 -2.351 1.412 1.00 0.00 C ATOM 172 C ARG A 13 1.887 -2.282 0.770 1.00 0.00 C ATOM 173 O ARG A 13 1.733 -1.714 -0.302 1.00 0.00 O ATOM 174 CB ARG A 13 3.671 -0.982 1.990 1.00 0.00 C ATOM 175 CG ARG A 13 5.013 -1.029 2.704 1.00 0.00 C ATOM 176 CD ARG A 13 4.947 -1.922 3.930 1.00 0.00 C ATOM 177 NE ARG A 13 6.255 -2.450 4.298 1.00 0.00 N ATOM 178 CZ ARG A 13 6.482 -3.272 5.312 1.00 0.00 C ATOM 179 NH1 ARG A 13 5.556 -3.455 6.239 1.00 0.00 N ATOM 180 NH2 ARG A 13 7.654 -3.878 5.409 1.00 0.00 N ATOM 0 H ARG A 13 4.193 -2.281 -0.445 1.00 0.00 H new ATOM 0 HA ARG A 13 3.218 -3.050 2.248 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.720 -0.252 1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.907 -0.636 2.686 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.779 -1.398 2.022 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.307 -0.022 2.999 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.537 -1.357 4.767 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.264 -2.749 3.738 1.00 0.00 H new ATOM 0 HE ARG A 13 7.055 -2.165 3.733 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.665 -2.963 6.174 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.733 -4.088 7.019 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.374 -3.711 4.706 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.837 -4.512 6.186 1.00 0.00 H new ATOM 194 N CYS A 14 0.919 -2.878 1.384 1.00 0.00 N ATOM 195 CA CYS A 14 -0.386 -2.924 0.795 1.00 0.00 C ATOM 196 C CYS A 14 -1.382 -2.061 1.545 1.00 0.00 C ATOM 197 O CYS A 14 -1.494 -2.123 2.786 1.00 0.00 O ATOM 198 CB CYS A 14 -0.870 -4.368 0.640 1.00 0.00 C ATOM 199 SG CYS A 14 0.238 -5.408 -0.387 1.00 0.00 S ATOM 0 H CYS A 14 1.002 -3.339 2.290 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.309 -2.499 -0.206 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.965 -4.819 1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.865 -4.363 0.195 1.00 0.00 H new ATOM 204 N ILE A 15 -2.067 -1.243 0.793 1.00 0.00 N ATOM 205 CA ILE A 15 -3.083 -0.348 1.297 1.00 0.00 C ATOM 206 C ILE A 15 -4.425 -0.930 0.906 1.00 0.00 C ATOM 207 O ILE A 15 -4.635 -1.251 -0.253 1.00 0.00 O ATOM 208 CB ILE A 15 -2.954 1.065 0.641 1.00 0.00 C ATOM 209 CG1 ILE A 15 -1.551 1.665 0.854 1.00 0.00 C ATOM 210 CG2 ILE A 15 -4.031 2.025 1.153 1.00 0.00 C ATOM 211 CD1 ILE A 15 -1.163 1.860 2.304 1.00 0.00 C ATOM 0 H ILE A 15 -1.933 -1.176 -0.216 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.977 -0.243 2.377 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.104 0.930 -0.430 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.816 1.015 0.379 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.501 2.628 0.345 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.909 2.997 0.675 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -5.017 1.625 0.917 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.935 2.137 2.233 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.161 2.286 2.358 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.872 2.536 2.783 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.176 0.898 2.817 1.00 0.00 H new ATOM 223 N CYS A 16 -5.300 -1.104 1.830 1.00 0.00 N ATOM 224 CA CYS A 16 -6.589 -1.634 1.496 1.00 0.00 C ATOM 225 C CYS A 16 -7.649 -0.587 1.673 1.00 0.00 C ATOM 226 O CYS A 16 -7.889 -0.108 2.775 1.00 0.00 O ATOM 227 CB CYS A 16 -6.906 -2.903 2.275 1.00 0.00 C ATOM 228 SG CYS A 16 -5.767 -4.305 1.948 1.00 0.00 S ATOM 0 H CYS A 16 -5.157 -0.892 2.817 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.570 -1.919 0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.884 -2.675 3.341 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.923 -3.215 2.037 1.00 0.00 H new ATOM 233 N THR A 17 -8.253 -0.215 0.591 1.00 0.00 N ATOM 234 CA THR A 17 -9.243 0.816 0.596 1.00 0.00 C ATOM 235 C THR A 17 -10.625 0.212 0.402 1.00 0.00 C ATOM 236 O THR A 17 -11.002 -0.180 -0.697 1.00 0.00 O ATOM 237 CB THR A 17 -8.961 1.773 -0.522 1.00 0.00 C ATOM 238 OG1 THR A 17 -7.564 2.107 -0.505 1.00 0.00 O ATOM 239 CG2 THR A 17 -9.777 3.038 -0.393 1.00 0.00 C ATOM 0 H THR A 17 -8.073 -0.620 -0.328 1.00 0.00 H new ATOM 0 HA THR A 17 -9.212 1.339 1.552 1.00 0.00 H new ATOM 0 HB THR A 17 -9.233 1.293 -1.462 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.440 3.014 -0.855 1.00 0.00 H new ATOM 0 HG21 THR A 17 -9.545 3.707 -1.222 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.838 2.790 -0.413 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.537 3.531 0.549 1.00 0.00 H new