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= -0.0548 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 -10.701 -2.797 -1.166 1.00 0.00 N ATOM 9 CA ASP A 2 -9.839 -3.090 -2.284 1.00 0.00 C ATOM 10 C ASP A 2 -8.436 -2.955 -1.815 1.00 0.00 C ATOM 11 O ASP A 2 -8.124 -2.038 -1.047 1.00 0.00 O ATOM 12 CB ASP A 2 -10.006 -2.070 -3.418 1.00 0.00 C ATOM 13 CG ASP A 2 -11.382 -1.969 -3.998 1.00 0.00 C ATOM 14 OD1 ASP A 2 -11.776 -2.829 -4.805 1.00 0.00 O ATOM 15 OD2 ASP A 2 -12.087 -0.996 -3.696 1.00 0.00 O ATOM 0 HA ASP A 2 -10.086 -4.087 -2.650 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -9.715 -1.088 -3.045 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.311 -2.326 -4.218 1.00 0.00 H new ATOM 20 N CYS A 3 -7.583 -3.813 -2.228 1.00 0.00 N ATOM 21 CA CYS A 3 -6.224 -3.643 -1.866 1.00 0.00 C ATOM 22 C CYS A 3 -5.418 -3.141 -3.026 1.00 0.00 C ATOM 23 O CYS A 3 -5.661 -3.499 -4.191 1.00 0.00 O ATOM 24 CB CYS A 3 -5.617 -4.879 -1.227 1.00 0.00 C ATOM 25 SG CYS A 3 -6.416 -5.359 0.349 1.00 0.00 S ATOM 0 H CYS A 3 -7.792 -4.627 -2.806 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.196 -2.878 -1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.686 -5.711 -1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.557 -4.701 -1.047 1.00 0.00 H new ATOM 30 N ARG A 4 -4.553 -2.240 -2.725 1.00 0.00 N ATOM 31 CA ARG A 4 -3.636 -1.678 -3.664 1.00 0.00 C ATOM 32 C ARG A 4 -2.268 -2.152 -3.219 1.00 0.00 C ATOM 33 O ARG A 4 -1.732 -1.667 -2.209 1.00 0.00 O ATOM 34 CB ARG A 4 -3.653 -0.135 -3.579 1.00 0.00 C ATOM 35 CG ARG A 4 -5.022 0.574 -3.673 1.00 0.00 C ATOM 36 CD ARG A 4 -5.695 0.480 -5.048 1.00 0.00 C ATOM 37 NE ARG A 4 -6.329 -0.828 -5.323 1.00 0.00 N ATOM 38 CZ ARG A 4 -7.342 -1.015 -6.195 1.00 0.00 C ATOM 39 NH1 ARG A 4 -7.754 -0.013 -6.981 1.00 0.00 N ATOM 40 NH2 ARG A 4 -7.924 -2.199 -6.296 1.00 0.00 N ATOM 0 H ARG A 4 -4.457 -1.856 -1.785 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.889 -1.973 -4.682 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.190 0.154 -2.636 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.019 0.252 -4.377 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.690 0.146 -2.926 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.890 1.626 -3.418 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.451 1.261 -5.124 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.951 0.680 -5.819 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.977 -1.643 -4.820 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.302 0.899 -6.923 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.520 -0.162 -7.638 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.607 -2.974 -5.714 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.689 -2.336 -6.956 1.00 0.00 H new ATOM 54 N CYS A 5 -1.735 -3.126 -3.875 1.00 0.00 N ATOM 55 CA CYS A 5 -0.440 -3.589 -3.505 1.00 0.00 C ATOM 56 C CYS A 5 0.594 -2.938 -4.342 1.00 0.00 C ATOM 57 O CYS A 5 0.545 -2.973 -5.577 1.00 0.00 O ATOM 58 CB CYS A 5 -0.313 -5.095 -3.519 1.00 0.00 C ATOM 59 SG CYS A 5 -1.443 -5.967 -2.363 1.00 0.00 S ATOM 0 H CYS A 5 -2.168 -3.612 -4.660 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.282 -3.300 -2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.502 -5.453 -4.531 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.715 -5.362 -3.273 1.00 0.00 H new ATOM 64 N LEU A 6 1.495 -2.323 -3.678 1.00 0.00 N ATOM 65 CA LEU A 6 2.548 -1.565 -4.318 1.00 0.00 C ATOM 66 C LEU A 6 3.874 -1.913 -3.699 1.00 0.00 C ATOM 67 O LEU A 6 3.940 -2.292 -2.538 1.00 0.00 O ATOM 68 CB LEU A 6 2.298 -0.052 -4.162 1.00 0.00 C ATOM 69 CG LEU A 6 1.014 0.514 -4.793 1.00 0.00 C ATOM 70 CD1 LEU A 6 0.868 1.985 -4.454 1.00 0.00 C ATOM 71 CD2 LEU A 6 1.021 0.329 -6.309 1.00 0.00 C ATOM 0 H LEU A 6 1.541 -2.319 -2.659 1.00 0.00 H new ATOM 0 HA LEU A 6 2.557 -1.816 -5.379 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.283 0.180 -3.097 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.148 0.478 -4.592 1.00 0.00 H new ATOM 0 HG LEU A 6 0.166 -0.035 -4.383 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.044 2.374 -4.906 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.817 2.106 -3.372 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.727 2.534 -4.840 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.102 0.738 -6.730 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.878 0.850 -6.735 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.087 -0.733 -6.546 1.00 0.00 H new ATOM 83 N CYS A 7 4.915 -1.802 -4.448 1.00 0.00 N ATOM 84 CA CYS A 7 6.216 -2.031 -3.910 1.00 0.00 C ATOM 85 C CYS A 7 6.983 -0.737 -3.931 1.00 0.00 C ATOM 86 O CYS A 7 7.083 -0.076 -4.963 1.00 0.00 O ATOM 87 CB CYS A 7 6.957 -3.169 -4.627 1.00 0.00 C ATOM 88 SG CYS A 7 6.118 -4.804 -4.531 1.00 0.00 S ATOM 0 H CYS A 7 4.894 -1.554 -5.437 1.00 0.00 H new ATOM 0 HA CYS A 7 6.119 -2.367 -2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.082 -2.900 -5.676 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.956 -3.261 -4.200 1.00 0.00 H new ATOM 93 N ARG A 8 7.452 -0.329 -2.783 1.00 0.00 N ATOM 94 CA ARG A 8 8.144 0.927 -2.649 1.00 0.00 C ATOM 95 C ARG A 8 9.517 0.713 -2.047 1.00 0.00 C ATOM 96 O ARG A 8 9.626 0.290 -0.893 1.00 0.00 O ATOM 97 CB ARG A 8 7.340 1.886 -1.752 1.00 0.00 C ATOM 98 CG ARG A 8 5.942 2.290 -2.257 1.00 0.00 C ATOM 99 CD ARG A 8 5.982 3.223 -3.476 1.00 0.00 C ATOM 100 NE ARG A 8 6.534 2.590 -4.683 1.00 0.00 N ATOM 101 CZ ARG A 8 6.845 3.227 -5.814 1.00 0.00 C ATOM 102 NH1 ARG A 8 6.690 4.543 -5.907 1.00 0.00 N ATOM 103 NH2 ARG A 8 7.316 2.539 -6.851 1.00 0.00 N ATOM 0 H ARG A 8 7.366 -0.856 -1.914 1.00 0.00 H new ATOM 0 HA ARG A 8 8.251 1.364 -3.642 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.228 1.423 -0.772 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.927 2.793 -1.610 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.383 1.391 -2.515 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.400 2.782 -1.449 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.972 3.573 -3.689 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.579 4.102 -3.231 1.00 0.00 H new ATOM 0 HE ARG A 8 6.692 1.583 -4.654 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.332 5.072 -5.112 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.929 5.025 -6.774 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.438 1.529 -6.780 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.555 3.022 -7.717 1.00 0.00 H new ATOM 117 N ARG A 9 10.559 0.941 -2.846 1.00 0.00 N ATOM 118 CA ARG A 9 11.966 0.916 -2.375 1.00 0.00 C ATOM 119 C ARG A 9 12.386 -0.451 -1.848 1.00 0.00 C ATOM 120 O ARG A 9 13.227 -0.556 -0.949 1.00 0.00 O ATOM 121 CB ARG A 9 12.178 1.970 -1.300 1.00 0.00 C ATOM 122 CG ARG A 9 12.020 3.390 -1.793 1.00 0.00 C ATOM 123 CD ARG A 9 12.039 4.396 -0.658 1.00 0.00 C ATOM 124 NE ARG A 9 13.261 4.323 0.165 1.00 0.00 N ATOM 125 CZ ARG A 9 14.085 5.358 0.399 1.00 0.00 C ATOM 126 NH1 ARG A 9 13.991 6.468 -0.332 1.00 0.00 N ATOM 127 NH2 ARG A 9 15.025 5.263 1.332 1.00 0.00 N ATOM 0 H ARG A 9 10.464 1.149 -3.840 1.00 0.00 H new ATOM 0 HA ARG A 9 12.593 1.136 -3.239 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.469 1.796 -0.490 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.177 1.851 -0.880 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.822 3.621 -2.494 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.082 3.480 -2.341 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.946 5.401 -1.070 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.170 4.232 -0.021 1.00 0.00 H new ATOM 0 HE ARG A 9 13.497 3.424 0.586 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.292 6.534 -1.072 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.618 7.252 -0.152 1.00 0.00 H new ATOM 0 HH21 ARG A 9 15.122 4.403 1.872 1.00 0.00 H new ATOM 0 HH22 ARG A 9 15.650 6.050 1.508 1.00 0.00 H new ATOM 141 N GLY A 10 11.781 -1.468 -2.367 1.00 0.00 N ATOM 142 CA GLY A 10 12.115 -2.824 -1.980 1.00 0.00 C ATOM 143 C GLY A 10 11.217 -3.331 -0.878 1.00 0.00 C ATOM 144 O GLY A 10 11.413 -4.422 -0.344 1.00 0.00 O ATOM 0 H GLY A 10 11.044 -1.397 -3.068 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.032 -3.480 -2.847 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.153 -2.862 -1.649 1.00 0.00 H new ATOM 148 N ASP A 11 10.263 -2.530 -0.507 1.00 0.00 N ATOM 149 CA ASP A 11 9.302 -2.892 0.507 1.00 0.00 C ATOM 150 C ASP A 11 7.947 -3.042 -0.139 1.00 0.00 C ATOM 151 O ASP A 11 7.350 -2.048 -0.579 1.00 0.00 O ATOM 152 CB ASP A 11 9.254 -1.812 1.612 1.00 0.00 C ATOM 153 CG ASP A 11 8.200 -2.071 2.678 1.00 0.00 C ATOM 154 OD1 ASP A 11 8.379 -2.990 3.504 1.00 0.00 O ATOM 155 OD2 ASP A 11 7.189 -1.326 2.743 1.00 0.00 O ATOM 0 H ASP A 11 10.124 -1.599 -0.899 1.00 0.00 H new ATOM 0 HA ASP A 11 9.594 -3.835 0.969 1.00 0.00 H new ATOM 0 HB2 ASP A 11 10.232 -1.750 2.089 1.00 0.00 H new ATOM 0 HB3 ASP A 11 9.061 -0.843 1.152 1.00 0.00 H new ATOM 160 N CYS A 12 7.484 -4.264 -0.283 1.00 0.00 N ATOM 161 CA CYS A 12 6.169 -4.470 -0.831 1.00 0.00 C ATOM 162 C CYS A 12 5.141 -4.307 0.224 1.00 0.00 C ATOM 163 O CYS A 12 5.241 -4.855 1.334 1.00 0.00 O ATOM 164 CB CYS A 12 6.018 -5.750 -1.616 1.00 0.00 C ATOM 165 SG CYS A 12 7.123 -5.831 -3.075 1.00 0.00 S ATOM 0 H CYS A 12 7.990 -5.113 -0.033 1.00 0.00 H new ATOM 0 HA CYS A 12 6.012 -3.693 -1.579 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.226 -6.597 -0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.983 -5.848 -1.945 1.00 0.00 H new ATOM 170 N ARG A 13 4.189 -3.543 -0.111 1.00 0.00 N ATOM 171 CA ARG A 13 3.218 -3.065 0.810 1.00 0.00 C ATOM 172 C ARG A 13 1.842 -3.142 0.209 1.00 0.00 C ATOM 173 O ARG A 13 1.637 -2.773 -0.943 1.00 0.00 O ATOM 174 CB ARG A 13 3.570 -1.615 1.069 1.00 0.00 C ATOM 175 CG ARG A 13 2.763 -0.892 2.117 1.00 0.00 C ATOM 176 CD ARG A 13 3.274 0.528 2.215 1.00 0.00 C ATOM 177 NE ARG A 13 4.735 0.527 2.368 1.00 0.00 N ATOM 178 CZ ARG A 13 5.554 1.527 2.065 1.00 0.00 C ATOM 179 NH1 ARG A 13 5.080 2.725 1.734 1.00 0.00 N ATOM 180 NH2 ARG A 13 6.855 1.315 2.103 1.00 0.00 N ATOM 0 H ARG A 13 4.047 -3.213 -1.066 1.00 0.00 H new ATOM 0 HA ARG A 13 3.217 -3.659 1.724 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.620 -1.568 1.357 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.472 -1.070 0.130 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.706 -0.897 1.852 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.853 -1.395 3.080 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.994 1.086 1.322 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.812 1.032 3.064 1.00 0.00 H new ATOM 0 HE ARG A 13 5.160 -0.321 2.742 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.073 2.886 1.710 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.723 3.482 1.504 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.215 0.396 2.362 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.502 2.070 1.874 1.00 0.00 H new ATOM 194 N CYS A 14 0.910 -3.618 0.947 1.00 0.00 N ATOM 195 CA CYS A 14 -0.428 -3.611 0.479 1.00 0.00 C ATOM 196 C CYS A 14 -1.234 -2.610 1.264 1.00 0.00 C ATOM 197 O CYS A 14 -1.344 -2.698 2.497 1.00 0.00 O ATOM 198 CB CYS A 14 -1.076 -4.997 0.502 1.00 0.00 C ATOM 199 SG CYS A 14 -0.340 -6.196 -0.664 1.00 0.00 S ATOM 0 H CYS A 14 1.046 -4.017 1.876 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.410 -3.313 -0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.005 -5.401 1.512 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.137 -4.892 0.275 1.00 0.00 H new ATOM 204 N ILE A 15 -1.735 -1.641 0.575 1.00 0.00 N ATOM 205 CA ILE A 15 -2.548 -0.619 1.173 1.00 0.00 C ATOM 206 C ILE A 15 -3.985 -0.927 0.830 1.00 0.00 C ATOM 207 O ILE A 15 -4.346 -0.960 -0.333 1.00 0.00 O ATOM 208 CB ILE A 15 -2.167 0.786 0.633 1.00 0.00 C ATOM 209 CG1 ILE A 15 -0.678 1.080 0.914 1.00 0.00 C ATOM 210 CG2 ILE A 15 -3.059 1.852 1.258 1.00 0.00 C ATOM 211 CD1 ILE A 15 -0.174 2.387 0.334 1.00 0.00 C ATOM 0 H ILE A 15 -1.594 -1.529 -0.429 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.395 -0.607 2.252 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.321 0.803 -0.446 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.520 1.091 1.992 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.078 0.264 0.513 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.781 2.832 0.871 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.100 1.646 1.010 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.935 1.841 2.341 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.881 2.512 0.580 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.295 2.375 -0.749 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.745 3.215 0.754 1.00 0.00 H new ATOM 223 N CYS A 16 -4.786 -1.204 1.807 1.00 0.00 N ATOM 224 CA CYS A 16 -6.144 -1.567 1.529 1.00 0.00 C ATOM 225 C CYS A 16 -7.087 -0.444 1.893 1.00 0.00 C ATOM 226 O CYS A 16 -6.955 0.180 2.953 1.00 0.00 O ATOM 227 CB CYS A 16 -6.514 -2.889 2.211 1.00 0.00 C ATOM 228 SG CYS A 16 -5.405 -4.295 1.769 1.00 0.00 S ATOM 0 H CYS A 16 -4.531 -1.188 2.795 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.244 -1.731 0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.492 -2.748 3.292 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.538 -3.150 1.945 1.00 0.00 H new ATOM 233 N THR A 17 -7.986 -0.137 0.993 1.00 0.00 N ATOM 234 CA THR A 17 -8.946 0.918 1.185 1.00 0.00 C ATOM 235 C THR A 17 -10.233 0.538 0.448 1.00 0.00 C ATOM 236 O THR A 17 -10.175 -0.012 -0.647 1.00 0.00 O ATOM 237 CB THR A 17 -8.399 2.255 0.625 1.00 0.00 C ATOM 238 OG1 THR A 17 -7.061 2.472 1.123 1.00 0.00 O ATOM 239 CG2 THR A 17 -9.273 3.429 1.058 1.00 0.00 C ATOM 0 H THR A 17 -8.072 -0.618 0.098 1.00 0.00 H new ATOM 0 HA THR A 17 -9.142 1.047 2.250 1.00 0.00 H new ATOM 0 HB THR A 17 -8.400 2.193 -0.463 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.713 3.317 0.768 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.866 4.355 0.651 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.287 3.284 0.686 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.290 3.488 2.146 1.00 0.00 H new