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= 0.415 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 -2.246 5.930 -5.005 1.00 0.00 N ATOM 72 CA GLU A 5 -3.532 6.608 -5.094 1.00 0.00 C ATOM 73 C GLU A 5 -4.606 5.724 -4.457 1.00 0.00 C ATOM 74 O GLU A 5 -5.453 6.212 -3.712 1.00 0.00 O ATOM 75 CB GLU A 5 -3.848 6.898 -6.568 1.00 0.00 C ATOM 76 CG GLU A 5 -5.199 7.601 -6.752 1.00 0.00 C ATOM 77 CD GLU A 5 -5.443 7.948 -8.217 1.00 0.00 C ATOM 78 OE1 GLU A 5 -5.576 6.996 -9.016 1.00 0.00 O ATOM 79 OE2 GLU A 5 -5.498 9.161 -8.519 1.00 0.00 O ATOM 0 HA GLU A 5 -3.504 7.557 -4.558 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.058 7.520 -6.990 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.850 5.962 -7.127 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.000 6.957 -6.390 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.224 8.510 -6.151 1.00 0.00 H new ATOM 86 N SER A 6 -4.565 4.422 -4.765 1.00 0.00 N ATOM 87 CA SER A 6 -5.508 3.420 -4.297 1.00 0.00 C ATOM 88 C SER A 6 -4.828 2.051 -4.315 1.00 0.00 C ATOM 89 O SER A 6 -3.733 1.906 -4.858 1.00 0.00 O ATOM 90 CB SER A 6 -6.747 3.424 -5.202 1.00 0.00 C ATOM 91 OG SER A 6 -6.396 3.043 -6.518 1.00 0.00 O ATOM 0 H SER A 6 -3.843 4.031 -5.371 1.00 0.00 H new ATOM 0 HA SER A 6 -5.824 3.644 -3.278 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.497 2.739 -4.806 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.196 4.417 -5.211 1.00 0.00 H new ATOM 0 HG SER A 6 -7.196 3.048 -7.084 1.00 0.00 H new ATOM 97 N VAL A 7 -5.495 1.038 -3.748 1.00 0.00 N ATOM 98 CA VAL A 7 -5.035 -0.343 -3.808 1.00 0.00 C ATOM 99 C VAL A 7 -4.972 -0.825 -5.261 1.00 0.00 C ATOM 100 O VAL A 7 -4.023 -1.507 -5.639 1.00 0.00 O ATOM 101 CB VAL A 7 -5.900 -1.259 -2.920 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.805 -0.827 -1.451 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.375 -1.316 -3.342 1.00 0.00 C ATOM 0 H VAL A 7 -6.369 1.159 -3.236 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.023 -0.390 -3.407 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.496 -2.263 -3.048 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.422 -1.484 -0.838 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.768 -0.889 -1.120 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.157 0.200 -1.350 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.920 -1.980 -2.671 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.806 -0.316 -3.293 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.447 -1.692 -4.362 1.00 0.00 H new ATOM 113 N ALA A 8 -5.962 -0.445 -6.080 1.00 0.00 N ATOM 114 CA ALA A 8 -6.014 -0.783 -7.494 1.00 0.00 C ATOM 115 C ALA A 8 -4.826 -0.173 -8.240 1.00 0.00 C ATOM 116 O ALA A 8 -4.138 -0.876 -8.978 1.00 0.00 O ATOM 117 CB ALA A 8 -7.342 -0.305 -8.087 1.00 0.00 C ATOM 0 H ALA A 8 -6.756 0.113 -5.767 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.951 -1.865 -7.605 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.380 -0.559 -9.146 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.168 -0.791 -7.568 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.425 0.775 -7.970 1.00 0.00 H new ATOM 123 N ALA A 9 -4.579 1.128 -8.035 1.00 0.00 N ATOM 124 CA ALA A 9 -3.465 1.833 -8.653 1.00 0.00 C ATOM 125 C ALA A 9 -2.127 1.219 -8.238 1.00 0.00 C ATOM 126 O ALA A 9 -1.255 1.034 -9.084 1.00 0.00 O ATOM 127 CB ALA A 9 -3.522 3.318 -8.291 1.00 0.00 C ATOM 0 H ALA A 9 -5.153 1.717 -7.432 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.549 1.734 -9.735 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.685 3.838 -8.757 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.459 3.744 -8.649 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.462 3.431 -7.209 1.00 0.00 H new ATOM 133 N LEU A 10 -1.972 0.895 -6.947 1.00 0.00 N ATOM 134 CA LEU A 10 -0.753 0.311 -6.405 1.00 0.00 C ATOM 135 C LEU A 10 -0.498 -1.043 -7.056 1.00 0.00 C ATOM 136 O LEU A 10 0.590 -1.267 -7.574 1.00 0.00 O ATOM 137 CB LEU A 10 -0.847 0.236 -4.872 1.00 0.00 C ATOM 138 CG LEU A 10 0.392 -0.309 -4.133 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.474 -1.842 -4.120 1.00 0.00 C ATOM 140 CD2 LEU A 10 1.706 0.292 -4.649 1.00 0.00 C ATOM 0 H LEU A 10 -2.702 1.035 -6.248 1.00 0.00 H new ATOM 0 HA LEU A 10 0.106 0.941 -6.637 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.057 1.236 -4.494 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.701 -0.389 -4.613 1.00 0.00 H new ATOM 0 HG LEU A 10 0.256 0.015 -3.101 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.370 -2.154 -3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.407 -2.249 -3.623 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.517 -2.213 -5.144 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.542 -0.129 -4.091 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.822 0.059 -5.708 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.689 1.374 -4.515 1.00 0.00 H new ATOM 152 N ARG A 11 -1.498 -1.932 -7.054 1.00 0.00 N ATOM 153 CA ARG A 11 -1.416 -3.242 -7.685 1.00 0.00 C ATOM 154 C ARG A 11 -1.011 -3.120 -9.155 1.00 0.00 C ATOM 155 O ARG A 11 -0.073 -3.784 -9.587 1.00 0.00 O ATOM 156 CB ARG A 11 -2.758 -3.967 -7.549 1.00 0.00 C ATOM 157 CG ARG A 11 -2.954 -4.504 -6.125 1.00 0.00 C ATOM 158 CD ARG A 11 -4.378 -5.030 -5.927 1.00 0.00 C ATOM 159 NE ARG A 11 -4.694 -6.099 -6.881 1.00 0.00 N ATOM 160 CZ ARG A 11 -5.863 -6.757 -6.934 1.00 0.00 C ATOM 161 NH1 ARG A 11 -6.850 -6.472 -6.073 1.00 0.00 N ATOM 162 NH2 ARG A 11 -6.044 -7.710 -7.858 1.00 0.00 N ATOM 0 H ARG A 11 -2.397 -1.753 -6.606 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.646 -3.825 -7.179 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.570 -3.285 -7.799 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.804 -4.791 -8.261 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.238 -5.303 -5.932 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.751 -3.713 -5.403 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.491 -5.404 -4.909 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.089 -4.212 -6.047 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.973 -6.361 -7.553 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.718 -5.748 -5.367 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.733 -6.979 -6.124 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.296 -7.932 -8.515 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.930 -8.214 -7.904 1.00 0.00 H new ATOM 176 N ARG A 12 -1.705 -2.267 -9.918 1.00 0.00 N ATOM 177 CA ARG A 12 -1.431 -2.062 -11.334 1.00 0.00 C ATOM 178 C ARG A 12 0.018 -1.611 -11.548 1.00 0.00 C ATOM 179 O ARG A 12 0.736 -2.214 -12.341 1.00 0.00 O ATOM 180 CB ARG A 12 -2.438 -1.056 -11.909 1.00 0.00 C ATOM 181 CG ARG A 12 -2.261 -0.752 -13.406 1.00 0.00 C ATOM 182 CD ARG A 12 -2.436 -1.979 -14.311 1.00 0.00 C ATOM 183 NE ARG A 12 -1.215 -2.792 -14.376 1.00 0.00 N ATOM 184 CZ ARG A 12 -1.121 -4.010 -14.932 1.00 0.00 C ATOM 185 NH1 ARG A 12 -2.191 -4.601 -15.482 1.00 0.00 N ATOM 186 NH2 ARG A 12 0.061 -4.638 -14.938 1.00 0.00 N ATOM 0 H ARG A 12 -2.475 -1.700 -9.563 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.549 -3.005 -11.868 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.446 -1.439 -11.747 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.358 -0.123 -11.351 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.982 0.011 -13.700 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.268 -0.332 -13.567 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.259 -2.590 -13.939 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.709 -1.653 -15.315 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.368 -2.399 -13.965 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.093 -4.125 -15.482 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.103 -5.527 -15.901 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.878 -4.191 -14.523 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.144 -5.564 -15.358 1.00 0.00 H new ATOM 200 N CYS A 13 0.445 -0.565 -10.833 1.00 0.00 N ATOM 201 CA CYS A 13 1.796 -0.019 -10.887 1.00 0.00 C ATOM 202 C CYS A 13 2.849 -1.083 -10.557 1.00 0.00 C ATOM 203 O CYS A 13 3.830 -1.226 -11.283 1.00 0.00 O ATOM 204 CB CYS A 13 1.869 1.185 -9.939 1.00 0.00 C ATOM 205 SG CYS A 13 3.519 1.834 -9.563 1.00 0.00 S ATOM 0 H CYS A 13 -0.161 -0.064 -10.183 1.00 0.00 H new ATOM 0 HA CYS A 13 2.020 0.312 -11.901 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.277 1.992 -10.370 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.392 0.906 -8.999 1.00 0.00 H new ATOM 0 HG CYS A 13 3.413 2.846 -8.754 1.00 0.00 H new ATOM 210 N MET A 14 2.637 -1.827 -9.467 1.00 0.00 N ATOM 211 CA MET A 14 3.511 -2.874 -8.976 1.00 0.00 C ATOM 212 C MET A 14 3.711 -3.959 -10.036 1.00 0.00 C ATOM 213 O MET A 14 4.844 -4.339 -10.323 1.00 0.00 O ATOM 214 CB MET A 14 2.885 -3.430 -7.690 1.00 0.00 C ATOM 215 CG MET A 14 3.712 -4.547 -7.067 1.00 0.00 C ATOM 216 SD MET A 14 3.029 -5.160 -5.505 1.00 0.00 S ATOM 217 CE MET A 14 4.291 -6.390 -5.092 1.00 0.00 C ATOM 0 H MET A 14 1.810 -1.703 -8.882 1.00 0.00 H new ATOM 0 HA MET A 14 4.504 -2.480 -8.758 1.00 0.00 H new ATOM 0 HB2 MET A 14 2.771 -2.622 -6.968 1.00 0.00 H new ATOM 0 HB3 MET A 14 1.885 -3.804 -7.910 1.00 0.00 H new ATOM 0 HG2 MET A 14 3.783 -5.374 -7.774 1.00 0.00 H new ATOM 0 HG3 MET A 14 4.726 -4.186 -6.895 1.00 0.00 H new ATOM 0 HE1 MET A 14 4.033 -6.874 -4.150 1.00 0.00 H new ATOM 0 HE2 MET A 14 4.342 -7.139 -5.882 1.00 0.00 H new ATOM 0 HE3 MET A 14 5.259 -5.899 -4.995 1.00 0.00 H new