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 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 -10.908 -2.859 -1.243 1.00 0.00 N ATOM 9 CA ASP A 2 -10.047 -3.395 -2.290 1.00 0.00 C ATOM 10 C ASP A 2 -8.607 -3.206 -1.879 1.00 0.00 C ATOM 11 O ASP A 2 -8.239 -2.151 -1.349 1.00 0.00 O ATOM 12 CB ASP A 2 -10.324 -2.683 -3.631 1.00 0.00 C ATOM 13 CG ASP A 2 -9.358 -3.068 -4.747 1.00 0.00 C ATOM 14 OD1 ASP A 2 -9.554 -4.113 -5.400 1.00 0.00 O ATOM 15 OD2 ASP A 2 -8.390 -2.312 -5.003 1.00 0.00 O ATOM 0 HA ASP A 2 -10.252 -4.457 -2.425 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.341 -2.912 -3.949 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.274 -1.605 -3.476 1.00 0.00 H new ATOM 20 N CYS A 3 -7.797 -4.191 -2.069 1.00 0.00 N ATOM 21 CA CYS A 3 -6.431 -4.063 -1.670 1.00 0.00 C ATOM 22 C CYS A 3 -5.539 -3.746 -2.827 1.00 0.00 C ATOM 23 O CYS A 3 -5.616 -4.358 -3.889 1.00 0.00 O ATOM 24 CB CYS A 3 -5.931 -5.272 -0.903 1.00 0.00 C ATOM 25 SG CYS A 3 -6.857 -5.610 0.639 1.00 0.00 S ATOM 0 H CYS A 3 -8.049 -5.084 -2.492 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.394 -3.217 -0.984 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.988 -6.148 -1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.879 -5.125 -0.658 1.00 0.00 H new ATOM 30 N ARG A 4 -4.715 -2.789 -2.620 1.00 0.00 N ATOM 31 CA ARG A 4 -3.766 -2.342 -3.596 1.00 0.00 C ATOM 32 C ARG A 4 -2.387 -2.430 -3.002 1.00 0.00 C ATOM 33 O ARG A 4 -2.080 -1.759 -2.014 1.00 0.00 O ATOM 34 CB ARG A 4 -4.072 -0.900 -4.014 1.00 0.00 C ATOM 35 CG ARG A 4 -3.064 -0.309 -4.994 1.00 0.00 C ATOM 36 CD ARG A 4 -3.407 1.126 -5.333 1.00 0.00 C ATOM 37 NE ARG A 4 -3.479 1.983 -4.136 1.00 0.00 N ATOM 38 CZ ARG A 4 -3.912 3.256 -4.130 1.00 0.00 C ATOM 39 NH1 ARG A 4 -4.334 3.825 -5.257 1.00 0.00 N ATOM 40 NH2 ARG A 4 -3.953 3.944 -2.991 1.00 0.00 N ATOM 0 H ARG A 4 -4.672 -2.272 -1.742 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.827 -2.972 -4.483 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.064 -0.866 -4.465 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.106 -0.274 -3.122 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.064 -0.355 -4.563 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.046 -0.906 -5.906 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.658 1.524 -6.017 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.363 1.155 -5.855 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.179 1.581 -3.248 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.330 3.295 -6.129 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.662 4.791 -5.249 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.655 3.506 -2.119 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.282 4.909 -2.990 1.00 0.00 H new ATOM 54 N CYS A 5 -1.581 -3.265 -3.551 1.00 0.00 N ATOM 55 CA CYS A 5 -0.252 -3.407 -3.078 1.00 0.00 C ATOM 56 C CYS A 5 0.672 -2.525 -3.846 1.00 0.00 C ATOM 57 O CYS A 5 0.612 -2.441 -5.068 1.00 0.00 O ATOM 58 CB CYS A 5 0.197 -4.854 -3.061 1.00 0.00 C ATOM 59 SG CYS A 5 -0.909 -5.938 -2.081 1.00 0.00 S ATOM 0 H CYS A 5 -1.823 -3.867 -4.338 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.226 -3.080 -2.038 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.246 -5.225 -4.085 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.206 -4.910 -2.653 1.00 0.00 H new ATOM 64 N LEU A 6 1.464 -1.829 -3.126 1.00 0.00 N ATOM 65 CA LEU A 6 2.383 -0.883 -3.690 1.00 0.00 C ATOM 66 C LEU A 6 3.777 -1.223 -3.221 1.00 0.00 C ATOM 67 O LEU A 6 3.980 -1.517 -2.048 1.00 0.00 O ATOM 68 CB LEU A 6 1.996 0.537 -3.241 1.00 0.00 C ATOM 69 CG LEU A 6 2.824 1.695 -3.811 1.00 0.00 C ATOM 70 CD1 LEU A 6 2.671 1.774 -5.322 1.00 0.00 C ATOM 71 CD2 LEU A 6 2.413 3.006 -3.162 1.00 0.00 C ATOM 0 H LEU A 6 1.503 -1.891 -2.109 1.00 0.00 H new ATOM 0 HA LEU A 6 2.349 -0.925 -4.779 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.952 0.704 -3.506 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.059 0.578 -2.154 1.00 0.00 H new ATOM 0 HG LEU A 6 3.875 1.511 -3.586 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.267 2.602 -5.705 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.014 0.842 -5.772 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.623 1.934 -5.574 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.009 3.819 -3.576 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.357 3.194 -3.358 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.578 2.947 -2.086 1.00 0.00 H new ATOM 83 N CYS A 7 4.723 -1.229 -4.107 1.00 0.00 N ATOM 84 CA CYS A 7 6.068 -1.535 -3.713 1.00 0.00 C ATOM 85 C CYS A 7 6.923 -0.288 -3.757 1.00 0.00 C ATOM 86 O CYS A 7 6.831 0.521 -4.696 1.00 0.00 O ATOM 87 CB CYS A 7 6.657 -2.673 -4.540 1.00 0.00 C ATOM 88 SG CYS A 7 5.634 -4.207 -4.539 1.00 0.00 S ATOM 0 H CYS A 7 4.595 -1.028 -5.099 1.00 0.00 H new ATOM 0 HA CYS A 7 6.051 -1.890 -2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.784 -2.334 -5.568 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.650 -2.910 -4.158 1.00 0.00 H new ATOM 93 N ARG A 8 7.713 -0.118 -2.735 1.00 0.00 N ATOM 94 CA ARG A 8 8.528 1.041 -2.558 1.00 0.00 C ATOM 95 C ARG A 8 9.870 0.634 -1.971 1.00 0.00 C ATOM 96 O ARG A 8 9.923 -0.089 -0.984 1.00 0.00 O ATOM 97 CB ARG A 8 7.775 2.022 -1.640 1.00 0.00 C ATOM 98 CG ARG A 8 8.518 3.290 -1.261 1.00 0.00 C ATOM 99 CD ARG A 8 7.566 4.290 -0.631 1.00 0.00 C ATOM 100 NE ARG A 8 6.586 4.781 -1.619 1.00 0.00 N ATOM 101 CZ ARG A 8 5.332 5.191 -1.354 1.00 0.00 C ATOM 102 NH1 ARG A 8 4.812 5.056 -0.137 1.00 0.00 N ATOM 103 NH2 ARG A 8 4.598 5.713 -2.325 1.00 0.00 N ATOM 0 H ARG A 8 7.807 -0.802 -1.984 1.00 0.00 H new ATOM 0 HA ARG A 8 8.724 1.532 -3.511 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.844 2.304 -2.131 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.506 1.496 -0.724 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.322 3.054 -0.564 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.981 3.726 -2.146 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.043 3.824 0.204 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.131 5.129 -0.225 1.00 0.00 H new ATOM 0 HE ARG A 8 6.887 4.813 -2.593 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.365 4.637 0.610 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.860 5.372 0.049 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.984 5.802 -3.265 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.647 6.026 -2.133 1.00 0.00 H new ATOM 117 N ARG A 9 10.945 1.023 -2.659 1.00 0.00 N ATOM 118 CA ARG A 9 12.351 0.780 -2.239 1.00 0.00 C ATOM 119 C ARG A 9 12.692 -0.713 -2.236 1.00 0.00 C ATOM 120 O ARG A 9 13.655 -1.138 -1.609 1.00 0.00 O ATOM 121 CB ARG A 9 12.644 1.373 -0.846 1.00 0.00 C ATOM 122 CG ARG A 9 12.302 2.849 -0.686 1.00 0.00 C ATOM 123 CD ARG A 9 13.062 3.743 -1.646 1.00 0.00 C ATOM 124 NE ARG A 9 14.502 3.750 -1.396 1.00 0.00 N ATOM 125 CZ ARG A 9 15.354 4.634 -1.921 1.00 0.00 C ATOM 126 NH1 ARG A 9 14.917 5.557 -2.777 1.00 0.00 N ATOM 127 NH2 ARG A 9 16.643 4.588 -1.594 1.00 0.00 N ATOM 0 H ARG A 9 10.875 1.527 -3.543 1.00 0.00 H new ATOM 0 HA ARG A 9 12.979 1.284 -2.974 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.087 0.804 -0.102 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.702 1.235 -0.625 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.232 2.987 -0.841 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.519 3.157 0.337 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.877 3.411 -2.668 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.680 4.761 -1.567 1.00 0.00 H new ATOM 0 HE ARG A 9 14.881 3.032 -0.779 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.930 5.589 -3.032 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.569 6.231 -3.177 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.979 3.878 -0.943 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.295 5.263 -1.994 1.00 0.00 H new ATOM 141 N GLY A 10 11.901 -1.493 -2.926 1.00 0.00 N ATOM 142 CA GLY A 10 12.124 -2.926 -2.982 1.00 0.00 C ATOM 143 C GLY A 10 11.299 -3.681 -1.959 1.00 0.00 C ATOM 144 O GLY A 10 11.335 -4.904 -1.901 1.00 0.00 O ATOM 0 H GLY A 10 11.095 -1.166 -3.459 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.881 -3.290 -3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.181 -3.133 -2.816 1.00 0.00 H new ATOM 148 N ASP A 11 10.571 -2.950 -1.150 1.00 0.00 N ATOM 149 CA ASP A 11 9.711 -3.526 -0.125 1.00 0.00 C ATOM 150 C ASP A 11 8.273 -3.338 -0.542 1.00 0.00 C ATOM 151 O ASP A 11 7.918 -2.280 -1.053 1.00 0.00 O ATOM 152 CB ASP A 11 9.969 -2.847 1.234 1.00 0.00 C ATOM 153 CG ASP A 11 9.024 -3.305 2.329 1.00 0.00 C ATOM 154 OD1 ASP A 11 9.147 -4.456 2.799 1.00 0.00 O ATOM 155 OD2 ASP A 11 8.158 -2.512 2.757 1.00 0.00 O ATOM 0 H ASP A 11 10.553 -1.931 -1.178 1.00 0.00 H new ATOM 0 HA ASP A 11 9.927 -4.589 -0.017 1.00 0.00 H new ATOM 0 HB2 ASP A 11 10.995 -3.048 1.543 1.00 0.00 H new ATOM 0 HB3 ASP A 11 9.878 -1.767 1.115 1.00 0.00 H new ATOM 160 N CYS A 12 7.453 -4.335 -0.372 1.00 0.00 N ATOM 161 CA CYS A 12 6.083 -4.195 -0.784 1.00 0.00 C ATOM 162 C CYS A 12 5.160 -3.994 0.376 1.00 0.00 C ATOM 163 O CYS A 12 5.265 -4.657 1.408 1.00 0.00 O ATOM 164 CB CYS A 12 5.616 -5.319 -1.681 1.00 0.00 C ATOM 165 SG CYS A 12 6.573 -5.469 -3.236 1.00 0.00 S ATOM 0 H CYS A 12 7.699 -5.235 0.039 1.00 0.00 H new ATOM 0 HA CYS A 12 6.048 -3.287 -1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.680 -6.259 -1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.565 -5.164 -1.925 1.00 0.00 H new ATOM 170 N ARG A 13 4.281 -3.075 0.194 1.00 0.00 N ATOM 171 CA ARG A 13 3.318 -2.664 1.184 1.00 0.00 C ATOM 172 C ARG A 13 1.919 -2.816 0.625 1.00 0.00 C ATOM 173 O ARG A 13 1.592 -2.238 -0.411 1.00 0.00 O ATOM 174 CB ARG A 13 3.556 -1.191 1.538 1.00 0.00 C ATOM 175 CG ARG A 13 2.456 -0.577 2.382 1.00 0.00 C ATOM 176 CD ARG A 13 2.667 0.904 2.572 1.00 0.00 C ATOM 177 NE ARG A 13 1.529 1.541 3.249 1.00 0.00 N ATOM 178 CZ ARG A 13 1.212 2.836 3.130 1.00 0.00 C ATOM 179 NH1 ARG A 13 1.990 3.646 2.421 1.00 0.00 N ATOM 180 NH2 ARG A 13 0.134 3.316 3.725 1.00 0.00 N ATOM 0 H ARG A 13 4.200 -2.559 -0.682 1.00 0.00 H new ATOM 0 HA ARG A 13 3.426 -3.284 2.074 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.502 -1.104 2.072 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.657 -0.618 0.616 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.491 -0.750 1.906 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.424 -1.069 3.354 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.574 1.069 3.154 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.821 1.375 1.601 1.00 0.00 H new ATOM 0 HE ARG A 13 0.943 0.959 3.848 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.828 3.281 1.968 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.750 4.633 2.329 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.461 2.699 4.278 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.103 4.304 3.631 1.00 0.00 H new ATOM 194 N CYS A 14 1.108 -3.579 1.264 1.00 0.00 N ATOM 195 CA CYS A 14 -0.239 -3.700 0.822 1.00 0.00 C ATOM 196 C CYS A 14 -1.148 -2.741 1.570 1.00 0.00 C ATOM 197 O CYS A 14 -1.152 -2.696 2.803 1.00 0.00 O ATOM 198 CB CYS A 14 -0.743 -5.144 0.864 1.00 0.00 C ATOM 199 SG CYS A 14 0.090 -6.253 -0.334 1.00 0.00 S ATOM 0 H CYS A 14 1.348 -4.127 2.090 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.263 -3.413 -0.229 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.602 -5.539 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.815 -5.151 0.667 1.00 0.00 H new ATOM 204 N ILE A 15 -1.870 -1.938 0.824 1.00 0.00 N ATOM 205 CA ILE A 15 -2.762 -0.964 1.392 1.00 0.00 C ATOM 206 C ILE A 15 -4.177 -1.347 0.998 1.00 0.00 C ATOM 207 O ILE A 15 -4.463 -1.517 -0.187 1.00 0.00 O ATOM 208 CB ILE A 15 -2.476 0.449 0.821 1.00 0.00 C ATOM 209 CG1 ILE A 15 -0.974 0.766 0.862 1.00 0.00 C ATOM 210 CG2 ILE A 15 -3.249 1.491 1.623 1.00 0.00 C ATOM 211 CD1 ILE A 15 -0.601 2.056 0.156 1.00 0.00 C ATOM 0 H ILE A 15 -1.853 -1.945 -0.196 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.627 -0.944 2.473 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.800 0.473 -0.219 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.653 0.826 1.902 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.426 -0.058 0.406 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.047 2.484 1.220 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.317 1.283 1.556 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.936 1.452 2.667 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.475 2.212 0.228 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.890 1.993 -0.893 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.121 2.891 0.626 1.00 0.00 H new ATOM 223 N CYS A 16 -5.034 -1.524 1.943 1.00 0.00 N ATOM 224 CA CYS A 16 -6.398 -1.851 1.627 1.00 0.00 C ATOM 225 C CYS A 16 -7.296 -0.672 1.893 1.00 0.00 C ATOM 226 O CYS A 16 -7.302 -0.118 2.992 1.00 0.00 O ATOM 227 CB CYS A 16 -6.868 -3.096 2.375 1.00 0.00 C ATOM 228 SG CYS A 16 -5.843 -4.587 2.067 1.00 0.00 S ATOM 0 H CYS A 16 -4.825 -1.450 2.939 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.451 -2.085 0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.871 -2.885 3.444 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.898 -3.311 2.090 1.00 0.00 H new ATOM 233 N THR A 17 -8.016 -0.264 0.883 1.00 0.00 N ATOM 234 CA THR A 17 -8.907 0.835 0.991 1.00 0.00 C ATOM 235 C THR A 17 -10.145 0.560 0.154 1.00 0.00 C ATOM 236 O THR A 17 -10.077 -0.138 -0.864 1.00 0.00 O ATOM 237 CB THR A 17 -8.209 2.152 0.552 1.00 0.00 C ATOM 238 OG1 THR A 17 -9.026 3.311 0.834 1.00 0.00 O ATOM 239 CG2 THR A 17 -7.815 2.141 -0.922 1.00 0.00 C ATOM 0 H THR A 17 -7.993 -0.695 -0.041 1.00 0.00 H new ATOM 0 HA THR A 17 -9.207 0.958 2.032 1.00 0.00 H new ATOM 0 HB THR A 17 -7.295 2.216 1.142 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.555 4.121 0.547 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.331 3.084 -1.176 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.125 1.318 -1.108 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.707 2.013 -1.536 1.00 0.00 H new