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= 0.299 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 -2.254 5.924 -4.581 1.00 0.00 N ATOM 72 CA GLU A 5 -3.504 6.673 -4.473 1.00 0.00 C ATOM 73 C GLU A 5 -4.668 5.734 -4.139 1.00 0.00 C ATOM 74 O GLU A 5 -5.595 6.133 -3.437 1.00 0.00 O ATOM 75 CB GLU A 5 -3.763 7.477 -5.757 1.00 0.00 C ATOM 76 CG GLU A 5 -4.102 6.602 -6.974 1.00 0.00 C ATOM 77 CD GLU A 5 -4.074 7.386 -8.285 1.00 0.00 C ATOM 78 OE1 GLU A 5 -4.362 8.603 -8.242 1.00 0.00 O ATOM 79 OE2 GLU A 5 -3.764 6.757 -9.320 1.00 0.00 O ATOM 0 HA GLU A 5 -3.418 7.387 -3.654 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.583 8.173 -5.581 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.881 8.075 -5.985 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.392 5.777 -7.033 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.091 6.163 -6.838 1.00 0.00 H new ATOM 86 N SER A 6 -4.618 4.491 -4.637 1.00 0.00 N ATOM 87 CA SER A 6 -5.603 3.454 -4.370 1.00 0.00 C ATOM 88 C SER A 6 -4.918 2.090 -4.423 1.00 0.00 C ATOM 89 O SER A 6 -3.841 1.959 -5.002 1.00 0.00 O ATOM 90 CB SER A 6 -6.738 3.530 -5.399 1.00 0.00 C ATOM 91 OG SER A 6 -6.251 3.259 -6.698 1.00 0.00 O ATOM 0 H SER A 6 -3.867 4.178 -5.253 1.00 0.00 H new ATOM 0 HA SER A 6 -6.033 3.600 -3.379 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.519 2.814 -5.141 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.193 4.520 -5.374 1.00 0.00 H new ATOM 0 HG SER A 6 -6.989 3.310 -7.341 1.00 0.00 H new ATOM 97 N VAL A 7 -5.560 1.073 -3.838 1.00 0.00 N ATOM 98 CA VAL A 7 -5.080 -0.302 -3.884 1.00 0.00 C ATOM 99 C VAL A 7 -4.998 -0.802 -5.330 1.00 0.00 C ATOM 100 O VAL A 7 -4.057 -1.508 -5.680 1.00 0.00 O ATOM 101 CB VAL A 7 -5.940 -1.222 -2.995 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.862 -0.778 -1.529 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.411 -1.297 -3.431 1.00 0.00 C ATOM 0 H VAL A 7 -6.430 1.187 -3.318 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.069 -0.327 -3.477 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.523 -2.223 -3.109 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.475 -1.438 -0.916 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.827 -0.824 -1.189 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.228 0.245 -1.439 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.956 -1.962 -2.761 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.853 -0.301 -3.393 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.470 -1.681 -4.449 1.00 0.00 H new ATOM 113 N ALA A 8 -5.964 -0.414 -6.174 1.00 0.00 N ATOM 114 CA ALA A 8 -5.986 -0.762 -7.586 1.00 0.00 C ATOM 115 C ALA A 8 -4.760 -0.187 -8.298 1.00 0.00 C ATOM 116 O ALA A 8 -4.021 -0.928 -8.945 1.00 0.00 O ATOM 117 CB ALA A 8 -7.285 -0.254 -8.218 1.00 0.00 C ATOM 0 H ALA A 8 -6.758 0.157 -5.884 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.950 -1.846 -7.692 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.301 -0.515 -9.276 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.137 -0.714 -7.718 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.343 0.829 -8.111 1.00 0.00 H new ATOM 123 N ALA A 9 -4.539 1.127 -8.162 1.00 0.00 N ATOM 124 CA ALA A 9 -3.400 1.811 -8.760 1.00 0.00 C ATOM 125 C ALA A 9 -2.082 1.179 -8.309 1.00 0.00 C ATOM 126 O ALA A 9 -1.229 0.887 -9.143 1.00 0.00 O ATOM 127 CB ALA A 9 -3.450 3.299 -8.408 1.00 0.00 C ATOM 0 H ALA A 9 -5.153 1.743 -7.629 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.455 1.707 -9.844 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.597 3.808 -8.857 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.374 3.733 -8.791 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.415 3.418 -7.325 1.00 0.00 H new ATOM 133 N LEU A 10 -1.936 0.949 -6.998 1.00 0.00 N ATOM 134 CA LEU A 10 -0.766 0.328 -6.390 1.00 0.00 C ATOM 135 C LEU A 10 -0.497 -1.030 -7.045 1.00 0.00 C ATOM 136 O LEU A 10 0.599 -1.255 -7.555 1.00 0.00 O ATOM 137 CB LEU A 10 -0.994 0.230 -4.872 1.00 0.00 C ATOM 138 CG LEU A 10 0.247 -0.071 -4.017 1.00 0.00 C ATOM 139 CD1 LEU A 10 -0.150 0.059 -2.541 1.00 0.00 C ATOM 140 CD2 LEU A 10 0.834 -1.469 -4.240 1.00 0.00 C ATOM 0 H LEU A 10 -2.653 1.199 -6.317 1.00 0.00 H new ATOM 0 HA LEU A 10 0.127 0.932 -6.554 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.426 1.170 -4.529 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.735 -0.548 -4.686 1.00 0.00 H new ATOM 0 HG LEU A 10 1.018 0.641 -4.311 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.715 -0.150 -1.912 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.503 1.072 -2.347 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.944 -0.652 -2.314 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.706 -1.604 -3.601 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.085 -2.222 -3.995 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.129 -1.577 -5.284 1.00 0.00 H new ATOM 152 N ARG A 11 -1.501 -1.917 -7.054 1.00 0.00 N ATOM 153 CA ARG A 11 -1.411 -3.249 -7.637 1.00 0.00 C ATOM 154 C ARG A 11 -0.933 -3.197 -9.088 1.00 0.00 C ATOM 155 O ARG A 11 0.110 -3.762 -9.405 1.00 0.00 O ATOM 156 CB ARG A 11 -2.764 -3.964 -7.532 1.00 0.00 C ATOM 157 CG ARG A 11 -2.981 -4.539 -6.127 1.00 0.00 C ATOM 158 CD ARG A 11 -4.392 -5.117 -5.998 1.00 0.00 C ATOM 159 NE ARG A 11 -4.584 -6.245 -6.918 1.00 0.00 N ATOM 160 CZ ARG A 11 -5.765 -6.784 -7.255 1.00 0.00 C ATOM 161 NH1 ARG A 11 -6.911 -6.315 -6.740 1.00 0.00 N ATOM 162 NH2 ARG A 11 -5.795 -7.808 -8.118 1.00 0.00 N ATOM 0 H ARG A 11 -2.414 -1.718 -6.646 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.670 -3.815 -7.073 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.566 -3.266 -7.770 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.812 -4.767 -8.268 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.243 -5.316 -5.928 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.831 -3.759 -5.381 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.562 -5.446 -4.973 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.128 -4.341 -6.210 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.748 -6.653 -7.336 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.893 -5.537 -6.081 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.800 -6.737 -7.007 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.926 -8.169 -8.511 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.687 -8.226 -8.382 1.00 0.00 H new ATOM 176 N ARG A 12 -1.683 -2.526 -9.969 1.00 0.00 N ATOM 177 CA ARG A 12 -1.351 -2.469 -11.388 1.00 0.00 C ATOM 178 C ARG A 12 0.041 -1.873 -11.620 1.00 0.00 C ATOM 179 O ARG A 12 0.780 -2.362 -12.471 1.00 0.00 O ATOM 180 CB ARG A 12 -2.422 -1.700 -12.172 1.00 0.00 C ATOM 181 CG ARG A 12 -3.830 -2.314 -12.084 1.00 0.00 C ATOM 182 CD ARG A 12 -3.888 -3.823 -12.352 1.00 0.00 C ATOM 183 NE ARG A 12 -3.220 -4.184 -13.608 1.00 0.00 N ATOM 184 CZ ARG A 12 -3.087 -5.439 -14.069 1.00 0.00 C ATOM 185 NH1 ARG A 12 -3.611 -6.476 -13.399 1.00 0.00 N ATOM 186 NH2 ARG A 12 -2.421 -5.656 -15.210 1.00 0.00 N ATOM 0 H ARG A 12 -2.528 -2.013 -9.717 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.330 -3.493 -11.761 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.461 -0.675 -11.803 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.124 -1.650 -13.219 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.235 -2.119 -11.091 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.478 -1.807 -12.798 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.419 -4.356 -11.525 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.929 -4.145 -12.389 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.829 -3.429 -14.171 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.118 -6.317 -12.528 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.503 -7.424 -13.760 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.019 -4.871 -15.723 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.316 -6.606 -15.566 1.00 0.00 H new ATOM 200 N CYS A 13 0.403 -0.835 -10.858 1.00 0.00 N ATOM 201 CA CYS A 13 1.705 -0.189 -10.941 1.00 0.00 C ATOM 202 C CYS A 13 2.837 -1.159 -10.591 1.00 0.00 C ATOM 203 O CYS A 13 3.779 -1.293 -11.370 1.00 0.00 O ATOM 204 CB CYS A 13 1.701 1.050 -10.043 1.00 0.00 C ATOM 205 SG CYS A 13 3.256 1.966 -9.897 1.00 0.00 S ATOM 0 H CYS A 13 -0.213 -0.419 -10.159 1.00 0.00 H new ATOM 0 HA CYS A 13 1.891 0.126 -11.968 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.938 1.735 -10.414 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.394 0.743 -9.043 1.00 0.00 H new ATOM 0 HG CYS A 13 3.087 2.984 -9.107 1.00 0.00 H new ATOM 210 N MET A 14 2.759 -1.833 -9.435 1.00 0.00 N ATOM 211 CA MET A 14 3.823 -2.728 -8.992 1.00 0.00 C ATOM 212 C MET A 14 3.924 -3.980 -9.870 1.00 0.00 C ATOM 213 O MET A 14 5.025 -4.489 -10.070 1.00 0.00 O ATOM 214 CB MET A 14 3.717 -3.042 -7.491 1.00 0.00 C ATOM 215 CG MET A 14 2.642 -4.065 -7.119 1.00 0.00 C ATOM 216 SD MET A 14 2.532 -4.372 -5.337 1.00 0.00 S ATOM 217 CE MET A 14 1.398 -5.783 -5.330 1.00 0.00 C ATOM 0 H MET A 14 1.968 -1.772 -8.794 1.00 0.00 H new ATOM 0 HA MET A 14 4.769 -2.201 -9.121 1.00 0.00 H new ATOM 0 HB2 MET A 14 4.683 -3.409 -7.143 1.00 0.00 H new ATOM 0 HB3 MET A 14 3.516 -2.115 -6.954 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.675 -3.714 -7.481 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.852 -5.004 -7.630 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.220 -6.102 -4.303 1.00 0.00 H new ATOM 0 HE2 MET A 14 0.453 -5.492 -5.788 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.837 -6.606 -5.895 1.00 0.00 H new