USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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 6 SER OG : rot 180:sc= 0.392 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.617 6.003 -5.174 1.00 0.00 N ATOM 72 CA GLU A 5 -3.946 6.566 -5.369 1.00 0.00 C ATOM 73 C GLU A 5 -4.977 5.651 -4.706 1.00 0.00 C ATOM 74 O GLU A 5 -5.896 6.123 -4.040 1.00 0.00 O ATOM 75 CB GLU A 5 -4.252 6.724 -6.866 1.00 0.00 C ATOM 76 CG GLU A 5 -3.329 7.723 -7.578 1.00 0.00 C ATOM 77 CD GLU A 5 -1.911 7.191 -7.773 1.00 0.00 C ATOM 78 OE1 GLU A 5 -1.763 6.232 -8.562 1.00 0.00 O ATOM 79 OE2 GLU A 5 -0.997 7.757 -7.137 1.00 0.00 O ATOM 0 HA GLU A 5 -3.990 7.555 -4.912 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.165 5.752 -7.351 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.286 7.048 -6.985 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.754 7.973 -8.550 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.288 8.647 -7.001 1.00 0.00 H new ATOM 86 N SER A 6 -4.813 4.338 -4.901 1.00 0.00 N ATOM 87 CA SER A 6 -5.653 3.291 -4.345 1.00 0.00 C ATOM 88 C SER A 6 -4.862 1.984 -4.338 1.00 0.00 C ATOM 89 O SER A 6 -3.809 1.896 -4.969 1.00 0.00 O ATOM 90 CB SER A 6 -6.928 3.147 -5.186 1.00 0.00 C ATOM 91 OG SER A 6 -6.600 2.785 -6.513 1.00 0.00 O ATOM 0 H SER A 6 -4.056 3.968 -5.477 1.00 0.00 H new ATOM 0 HA SER A 6 -5.945 3.543 -3.325 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.579 2.392 -4.746 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.482 4.086 -5.184 1.00 0.00 H new ATOM 0 HG SER A 6 -7.421 2.694 -7.040 1.00 0.00 H new ATOM 97 N VAL A 7 -5.388 0.960 -3.657 1.00 0.00 N ATOM 98 CA VAL A 7 -4.817 -0.382 -3.677 1.00 0.00 C ATOM 99 C VAL A 7 -4.816 -0.956 -5.099 1.00 0.00 C ATOM 100 O VAL A 7 -3.881 -1.658 -5.477 1.00 0.00 O ATOM 101 CB VAL A 7 -5.541 -1.304 -2.678 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.377 -0.781 -1.245 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.033 -1.492 -2.988 1.00 0.00 C ATOM 0 H VAL A 7 -6.223 1.043 -3.077 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.777 -0.318 -3.357 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.069 -2.281 -2.778 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.895 -1.445 -0.554 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.318 -0.746 -0.989 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.801 0.220 -1.172 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.479 -2.153 -2.244 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.535 -0.525 -2.961 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.146 -1.932 -3.979 1.00 0.00 H new ATOM 113 N ALA A 8 -5.848 -0.635 -5.892 1.00 0.00 N ATOM 114 CA ALA A 8 -5.958 -1.045 -7.283 1.00 0.00 C ATOM 115 C ALA A 8 -4.866 -0.389 -8.129 1.00 0.00 C ATOM 116 O ALA A 8 -4.195 -1.072 -8.900 1.00 0.00 O ATOM 117 CB ALA A 8 -7.351 -0.691 -7.812 1.00 0.00 C ATOM 0 H ALA A 8 -6.638 -0.074 -5.572 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.821 -2.124 -7.349 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.433 -0.998 -8.855 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.107 -1.208 -7.221 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.506 0.385 -7.738 1.00 0.00 H new ATOM 123 N ALA A 9 -4.682 0.930 -7.981 1.00 0.00 N ATOM 124 CA ALA A 9 -3.658 1.675 -8.705 1.00 0.00 C ATOM 125 C ALA A 9 -2.261 1.161 -8.358 1.00 0.00 C ATOM 126 O ALA A 9 -1.465 0.907 -9.258 1.00 0.00 O ATOM 127 CB ALA A 9 -3.782 3.168 -8.402 1.00 0.00 C ATOM 0 H ALA A 9 -5.243 1.506 -7.353 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.810 1.524 -9.774 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.013 3.715 -8.947 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.766 3.521 -8.710 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.655 3.334 -7.332 1.00 0.00 H new ATOM 133 N LEU A 10 -1.980 0.994 -7.059 1.00 0.00 N ATOM 134 CA LEU A 10 -0.736 0.439 -6.538 1.00 0.00 C ATOM 135 C LEU A 10 -0.474 -0.925 -7.187 1.00 0.00 C ATOM 136 O LEU A 10 0.568 -1.121 -7.808 1.00 0.00 O ATOM 137 CB LEU A 10 -0.845 0.359 -5.004 1.00 0.00 C ATOM 138 CG LEU A 10 0.467 0.153 -4.226 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.131 0.130 -2.730 1.00 0.00 C ATOM 140 CD2 LEU A 10 1.203 -1.144 -4.576 1.00 0.00 C ATOM 0 H LEU A 10 -2.637 1.252 -6.323 1.00 0.00 H new ATOM 0 HA LEU A 10 0.116 1.074 -6.782 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.311 1.278 -4.648 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.521 -0.459 -4.753 1.00 0.00 H new ATOM 0 HG LEU A 10 1.132 0.972 -4.498 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.045 -0.015 -2.154 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.331 1.076 -2.446 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.561 -0.687 -2.525 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.117 -1.215 -3.986 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.562 -1.997 -4.355 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.455 -1.144 -5.636 1.00 0.00 H new ATOM 152 N ARG A 11 -1.439 -1.846 -7.066 1.00 0.00 N ATOM 153 CA ARG A 11 -1.373 -3.202 -7.596 1.00 0.00 C ATOM 154 C ARG A 11 -1.045 -3.209 -9.092 1.00 0.00 C ATOM 155 O ARG A 11 -0.118 -3.894 -9.521 1.00 0.00 O ATOM 156 CB ARG A 11 -2.706 -3.909 -7.308 1.00 0.00 C ATOM 157 CG ARG A 11 -2.701 -5.363 -7.789 1.00 0.00 C ATOM 158 CD ARG A 11 -4.030 -6.040 -7.452 1.00 0.00 C ATOM 159 NE ARG A 11 -4.080 -7.398 -8.006 1.00 0.00 N ATOM 160 CZ ARG A 11 -5.075 -8.275 -7.797 1.00 0.00 C ATOM 161 NH1 ARG A 11 -6.131 -7.948 -7.039 1.00 0.00 N ATOM 162 NH2 ARG A 11 -5.012 -9.491 -8.356 1.00 0.00 N ATOM 0 H ARG A 11 -2.314 -1.655 -6.579 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.564 -3.741 -7.103 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.906 -3.882 -6.237 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.516 -3.368 -7.797 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.531 -5.396 -8.865 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.880 -5.905 -7.320 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.159 -6.079 -6.370 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.855 -5.450 -7.850 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.302 -7.698 -8.593 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.186 -7.023 -6.613 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.880 -8.624 -6.889 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.212 -9.745 -8.936 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.764 -10.163 -8.202 1.00 0.00 H new ATOM 176 N ARG A 12 -1.811 -2.451 -9.882 1.00 0.00 N ATOM 177 CA ARG A 12 -1.643 -2.373 -11.325 1.00 0.00 C ATOM 178 C ARG A 12 -0.245 -1.848 -11.668 1.00 0.00 C ATOM 179 O ARG A 12 0.481 -2.470 -12.440 1.00 0.00 O ATOM 180 CB ARG A 12 -2.755 -1.480 -11.904 1.00 0.00 C ATOM 181 CG ARG A 12 -2.728 -1.299 -13.431 1.00 0.00 C ATOM 182 CD ARG A 12 -3.344 -2.471 -14.210 1.00 0.00 C ATOM 183 NE ARG A 12 -2.607 -3.729 -14.038 1.00 0.00 N ATOM 184 CZ ARG A 12 -1.396 -4.000 -14.553 1.00 0.00 C ATOM 185 NH1 ARG A 12 -0.767 -3.115 -15.338 1.00 0.00 N ATOM 186 NH2 ARG A 12 -0.807 -5.167 -14.268 1.00 0.00 N ATOM 0 H ARG A 12 -2.571 -1.871 -9.528 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.728 -3.364 -11.772 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.720 -1.902 -11.622 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.688 -0.497 -11.437 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.263 -0.385 -13.688 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.695 -1.165 -13.753 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.375 -2.614 -13.885 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.376 -2.218 -15.270 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.052 -4.459 -13.481 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.207 -2.220 -15.552 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.152 -3.336 -15.721 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.277 -5.842 -13.665 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.112 -5.382 -14.654 1.00 0.00 H new ATOM 200 N CYS A 13 0.122 -0.708 -11.074 1.00 0.00 N ATOM 201 CA CYS A 13 1.376 -0.008 -11.307 1.00 0.00 C ATOM 202 C CYS A 13 2.591 -0.888 -11.005 1.00 0.00 C ATOM 203 O CYS A 13 3.500 -0.969 -11.830 1.00 0.00 O ATOM 204 CB CYS A 13 1.379 1.280 -10.478 1.00 0.00 C ATOM 205 SG CYS A 13 2.914 2.241 -10.480 1.00 0.00 S ATOM 0 H CYS A 13 -0.473 -0.235 -10.394 1.00 0.00 H new ATOM 0 HA CYS A 13 1.454 0.245 -12.364 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.575 1.921 -10.841 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.140 1.022 -9.446 1.00 0.00 H new ATOM 0 HG CYS A 13 2.764 3.299 -9.740 1.00 0.00 H new ATOM 210 N MET A 14 2.621 -1.543 -9.836 1.00 0.00 N ATOM 211 CA MET A 14 3.750 -2.387 -9.457 1.00 0.00 C ATOM 212 C MET A 14 3.858 -3.614 -10.368 1.00 0.00 C ATOM 213 O MET A 14 4.968 -4.050 -10.667 1.00 0.00 O ATOM 214 CB MET A 14 3.729 -2.730 -7.960 1.00 0.00 C ATOM 215 CG MET A 14 2.738 -3.827 -7.565 1.00 0.00 C ATOM 216 SD MET A 14 2.641 -4.095 -5.776 1.00 0.00 S ATOM 217 CE MET A 14 1.696 -5.638 -5.735 1.00 0.00 C ATOM 0 H MET A 14 1.875 -1.501 -9.141 1.00 0.00 H new ATOM 0 HA MET A 14 4.666 -1.817 -9.611 1.00 0.00 H new ATOM 0 HB2 MET A 14 4.730 -3.039 -7.659 1.00 0.00 H new ATOM 0 HB3 MET A 14 3.492 -1.827 -7.398 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.749 -3.565 -7.940 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.027 -4.760 -8.050 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.546 -5.946 -4.700 1.00 0.00 H new ATOM 0 HE2 MET A 14 0.728 -5.484 -6.212 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.244 -6.415 -6.269 1.00 0.00 H new