USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 117 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 31 HIS : no HE2:sc= -6.35! C(o=-6.3!,f=-8.4!) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 20 -9.163 10.198 -1.917 1.00 0.00 N ATOM 40 CA VAL A 20 -10.525 9.675 -1.880 1.00 0.00 C ATOM 41 C VAL A 20 -10.568 8.333 -1.148 1.00 0.00 C ATOM 42 O VAL A 20 -9.577 7.603 -1.124 1.00 0.00 O ATOM 43 CB VAL A 20 -11.090 9.494 -3.306 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.649 10.807 -3.836 1.00 0.00 C ATOM 45 CG2 VAL A 20 -10.019 8.951 -4.236 1.00 0.00 C ATOM 0 HA VAL A 20 -11.139 10.399 -1.345 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.906 8.773 -3.263 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -12.041 10.656 -4.842 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.450 11.152 -3.182 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.856 11.555 -3.864 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.434 8.829 -5.237 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.181 9.648 -4.272 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.672 7.986 -3.867 1.00 0.00 H new ATOM 55 N PRO A 21 -11.715 7.987 -0.539 1.00 0.00 N ATOM 56 CA PRO A 21 -11.870 6.730 0.188 1.00 0.00 C ATOM 57 C PRO A 21 -11.136 5.572 -0.481 1.00 0.00 C ATOM 58 O PRO A 21 -10.775 4.594 0.174 1.00 0.00 O ATOM 59 CB PRO A 21 -13.381 6.514 0.151 1.00 0.00 C ATOM 60 CG PRO A 21 -13.951 7.892 0.192 1.00 0.00 C ATOM 61 CD PRO A 21 -12.955 8.790 -0.510 1.00 0.00 C ATOM 0 HA PRO A 21 -11.449 6.772 1.193 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.685 5.984 -0.752 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.719 5.918 0.999 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -14.921 7.926 -0.304 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.108 8.216 1.221 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.288 9.048 -1.515 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.812 9.727 0.029 1.00 0.00 H new ATOM 69 N ALA A 22 -10.915 5.689 -1.786 1.00 0.00 N ATOM 70 CA ALA A 22 -10.220 4.652 -2.539 1.00 0.00 C ATOM 71 C ALA A 22 -8.719 4.693 -2.265 1.00 0.00 C ATOM 72 O ALA A 22 -8.130 3.704 -1.827 1.00 0.00 O ATOM 73 CB ALA A 22 -10.493 4.806 -4.028 1.00 0.00 C ATOM 0 H ALA A 22 -11.207 6.491 -2.344 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.598 3.683 -2.213 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.967 4.025 -4.577 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.564 4.721 -4.212 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.143 5.783 -4.363 1.00 0.00 H new ATOM 79 N GLU A 23 -8.109 5.846 -2.522 1.00 0.00 N ATOM 80 CA GLU A 23 -6.677 6.026 -2.299 1.00 0.00 C ATOM 81 C GLU A 23 -6.430 6.878 -1.057 1.00 0.00 C ATOM 82 O GLU A 23 -7.160 7.834 -0.792 1.00 0.00 O ATOM 83 CB GLU A 23 -6.025 6.677 -3.524 1.00 0.00 C ATOM 84 CG GLU A 23 -6.891 7.741 -4.181 1.00 0.00 C ATOM 85 CD GLU A 23 -6.096 8.662 -5.084 1.00 0.00 C ATOM 86 OE1 GLU A 23 -5.065 8.215 -5.630 1.00 0.00 O ATOM 87 OE2 GLU A 23 -6.504 9.831 -5.247 1.00 0.00 O ATOM 0 H GLU A 23 -8.585 6.672 -2.886 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.228 5.045 -2.141 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.077 7.125 -3.226 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.795 5.904 -4.257 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.676 7.257 -4.762 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.384 8.332 -3.409 1.00 0.00 H new ATOM 94 N CYS A 24 -5.397 6.522 -0.297 1.00 0.00 N ATOM 95 CA CYS A 24 -5.052 7.249 0.922 1.00 0.00 C ATOM 96 C CYS A 24 -3.899 8.215 0.673 1.00 0.00 C ATOM 97 O CYS A 24 -3.087 8.010 -0.229 1.00 0.00 O ATOM 98 CB CYS A 24 -4.675 6.266 2.033 1.00 0.00 C ATOM 99 SG CYS A 24 -6.042 5.185 2.566 1.00 0.00 S ATOM 0 H CYS A 24 -4.784 5.734 -0.504 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.924 7.825 1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.848 5.645 1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.314 6.829 2.894 1.00 0.00 H new ATOM 104 N PHE A 25 -3.835 9.270 1.479 1.00 0.00 N ATOM 105 CA PHE A 25 -2.783 10.273 1.349 1.00 0.00 C ATOM 106 C PHE A 25 -1.485 9.787 1.984 1.00 0.00 C ATOM 107 O PHE A 25 -1.477 9.319 3.122 1.00 0.00 O ATOM 108 CB PHE A 25 -3.223 11.587 1.997 1.00 0.00 C ATOM 109 CG PHE A 25 -2.291 12.736 1.726 1.00 0.00 C ATOM 110 CD1 PHE A 25 -2.069 13.171 0.430 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.638 13.382 2.766 1.00 0.00 C ATOM 112 CE1 PHE A 25 -1.215 14.227 0.174 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.783 14.438 2.516 1.00 0.00 C ATOM 114 CZ PHE A 25 -0.570 14.860 1.218 1.00 0.00 C ATOM 0 H PHE A 25 -4.500 9.453 2.230 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.603 10.441 0.287 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.218 11.845 1.635 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.303 11.442 3.074 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -2.569 12.679 -0.391 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.800 13.056 3.783 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.052 14.557 -0.841 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.282 14.933 3.335 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.100 15.684 1.020 1.00 0.00 H new ATOM 124 N ASP A 26 -0.388 9.903 1.238 1.00 0.00 N ATOM 125 CA ASP A 26 0.925 9.478 1.721 1.00 0.00 C ATOM 126 C ASP A 26 1.899 10.651 1.747 1.00 0.00 C ATOM 127 O ASP A 26 2.064 11.356 0.751 1.00 0.00 O ATOM 128 CB ASP A 26 1.478 8.360 0.835 1.00 0.00 C ATOM 129 CG ASP A 26 2.866 7.923 1.255 1.00 0.00 C ATOM 130 OD1 ASP A 26 3.755 8.793 1.365 1.00 0.00 O ATOM 131 OD2 ASP A 26 3.066 6.709 1.473 1.00 0.00 O ATOM 0 H ASP A 26 -0.382 10.289 0.294 1.00 0.00 H new ATOM 0 HA ASP A 26 0.809 9.103 2.738 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.804 7.504 0.872 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.505 8.700 -0.200 1.00 0.00 H new ATOM 136 N LEU A 27 2.541 10.856 2.893 1.00 0.00 N ATOM 137 CA LEU A 27 3.499 11.946 3.053 1.00 0.00 C ATOM 138 C LEU A 27 4.875 11.547 2.529 1.00 0.00 C ATOM 139 O LEU A 27 5.547 12.333 1.860 1.00 0.00 O ATOM 140 CB LEU A 27 3.599 12.352 4.524 1.00 0.00 C ATOM 141 CG LEU A 27 2.363 13.056 5.087 1.00 0.00 C ATOM 142 CD1 LEU A 27 1.129 12.182 4.923 1.00 0.00 C ATOM 143 CD2 LEU A 27 2.576 13.413 6.551 1.00 0.00 C ATOM 0 H LEU A 27 2.415 10.281 3.726 1.00 0.00 H new ATOM 0 HA LEU A 27 3.143 12.796 2.471 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.793 11.460 5.119 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.460 13.009 4.646 1.00 0.00 H new ATOM 0 HG LEU A 27 2.206 13.978 4.527 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.260 12.700 5.329 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.967 11.976 3.865 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.275 11.243 5.457 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.688 13.913 6.937 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.758 12.504 7.124 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.435 14.078 6.642 1.00 0.00 H new ATOM 155 N LEU A 28 5.290 10.323 2.838 1.00 0.00 N ATOM 156 CA LEU A 28 6.588 9.822 2.400 1.00 0.00 C ATOM 157 C LEU A 28 6.866 10.227 0.956 1.00 0.00 C ATOM 158 O LEU A 28 7.953 10.707 0.632 1.00 0.00 O ATOM 159 CB LEU A 28 6.652 8.295 2.532 1.00 0.00 C ATOM 160 CG LEU A 28 6.340 7.731 3.928 1.00 0.00 C ATOM 161 CD1 LEU A 28 6.753 8.714 5.017 1.00 0.00 C ATOM 162 CD2 LEU A 28 4.862 7.381 4.053 1.00 0.00 C ATOM 0 H LEU A 28 4.746 9.660 3.390 1.00 0.00 H new ATOM 0 HA LEU A 28 7.350 10.264 3.041 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.953 7.858 1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.650 7.966 2.242 1.00 0.00 H new ATOM 0 HG LEU A 28 6.920 6.817 4.058 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.522 8.292 5.995 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.824 8.905 4.948 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.209 9.650 4.888 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.665 6.984 5.049 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.261 8.277 3.894 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.601 6.632 3.306 1.00 0.00 H new ATOM 174 N VAL A 29 5.875 10.031 0.092 1.00 0.00 N ATOM 175 CA VAL A 29 6.002 10.375 -1.321 1.00 0.00 C ATOM 176 C VAL A 29 5.330 11.714 -1.619 1.00 0.00 C ATOM 177 O VAL A 29 5.712 12.415 -2.556 1.00 0.00 O ATOM 178 CB VAL A 29 5.388 9.278 -2.216 1.00 0.00 C ATOM 179 CG1 VAL A 29 6.432 8.233 -2.582 1.00 0.00 C ATOM 180 CG2 VAL A 29 4.205 8.627 -1.515 1.00 0.00 C ATOM 0 H VAL A 29 4.971 9.634 0.347 1.00 0.00 H new ATOM 0 HA VAL A 29 7.066 10.455 -1.543 1.00 0.00 H new ATOM 0 HB VAL A 29 5.035 9.743 -3.137 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.977 7.470 -3.213 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.250 8.710 -3.122 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.818 7.770 -1.674 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.781 7.855 -2.157 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.539 8.178 -0.580 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.446 9.381 -1.305 1.00 0.00 H new ATOM 190 N ARG A 30 4.337 12.066 -0.808 1.00 0.00 N ATOM 191 CA ARG A 30 3.618 13.326 -0.974 1.00 0.00 C ATOM 192 C ARG A 30 2.566 13.231 -2.079 1.00 0.00 C ATOM 193 O ARG A 30 2.544 14.051 -2.997 1.00 0.00 O ATOM 194 CB ARG A 30 4.601 14.461 -1.280 1.00 0.00 C ATOM 195 CG ARG A 30 4.143 15.818 -0.764 1.00 0.00 C ATOM 196 CD ARG A 30 4.508 16.015 0.700 1.00 0.00 C ATOM 197 NE ARG A 30 3.703 17.059 1.329 1.00 0.00 N ATOM 198 CZ ARG A 30 2.607 16.818 2.042 1.00 0.00 C ATOM 199 NH1 ARG A 30 2.185 15.572 2.215 1.00 0.00 N ATOM 200 NH2 ARG A 30 1.930 17.821 2.583 1.00 0.00 N ATOM 0 H ARG A 30 4.011 11.496 -0.028 1.00 0.00 H new ATOM 0 HA ARG A 30 3.102 13.539 -0.038 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.569 14.221 -0.839 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.748 14.522 -2.358 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.598 16.607 -1.362 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.064 15.908 -0.885 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.369 15.077 1.238 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.564 16.274 0.779 1.00 0.00 H new ATOM 0 HE ARG A 30 3.999 18.028 1.215 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.702 14.796 1.801 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.344 15.390 2.762 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.250 18.781 2.453 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.090 17.633 3.129 1.00 0.00 H new ATOM 214 N HIS A 31 1.690 12.237 -1.977 1.00 0.00 N ATOM 215 CA HIS A 31 0.630 12.049 -2.964 1.00 0.00 C ATOM 216 C HIS A 31 -0.341 10.959 -2.521 1.00 0.00 C ATOM 217 O HIS A 31 -0.173 10.359 -1.459 1.00 0.00 O ATOM 218 CB HIS A 31 1.224 11.710 -4.335 1.00 0.00 C ATOM 219 CG HIS A 31 1.632 10.277 -4.487 1.00 0.00 C ATOM 220 ND1 HIS A 31 1.887 9.678 -5.701 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.835 9.318 -3.549 1.00 0.00 C ATOM 222 CE1 HIS A 31 2.230 8.404 -5.468 1.00 0.00 C ATOM 223 NE2 HIS A 31 2.214 8.135 -4.177 1.00 0.00 N ATOM 0 H HIS A 31 1.692 11.550 -1.223 1.00 0.00 H new ATOM 0 HA HIS A 31 0.077 12.985 -3.047 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.492 11.952 -5.106 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.093 12.345 -4.510 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.826 10.125 -6.616 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.721 9.451 -2.483 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.486 7.690 -6.237 1.00 0.00 H new ATOM 231 N CYS A 32 -1.363 10.712 -3.338 1.00 0.00 N ATOM 232 CA CYS A 32 -2.367 9.698 -3.026 1.00 0.00 C ATOM 233 C CYS A 32 -2.014 8.360 -3.668 1.00 0.00 C ATOM 234 O CYS A 32 -1.391 8.313 -4.729 1.00 0.00 O ATOM 235 CB CYS A 32 -3.746 10.155 -3.505 1.00 0.00 C ATOM 236 SG CYS A 32 -4.248 11.791 -2.876 1.00 0.00 S ATOM 0 H CYS A 32 -1.517 11.200 -4.220 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.387 9.566 -1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.751 10.180 -4.595 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.488 9.417 -3.200 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.426 12.091 -3.338 1.00 0.00 H new ATOM 241 N VAL A 33 -2.420 7.274 -3.017 1.00 0.00 N ATOM 242 CA VAL A 33 -2.153 5.930 -3.519 1.00 0.00 C ATOM 243 C VAL A 33 -3.246 4.958 -3.092 1.00 0.00 C ATOM 244 O VAL A 33 -3.905 5.161 -2.072 1.00 0.00 O ATOM 245 CB VAL A 33 -0.792 5.405 -3.025 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.338 6.272 -3.555 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.758 5.347 -1.504 1.00 0.00 C ATOM 0 H VAL A 33 -2.937 7.299 -2.138 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.134 5.997 -4.607 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.656 4.393 -3.407 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.292 5.886 -3.196 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.328 6.257 -4.645 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.206 7.296 -3.205 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.212 4.974 -1.176 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.919 6.346 -1.098 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.543 4.680 -1.148 1.00 0.00 H new ATOM 257 N ALA A 34 -3.434 3.901 -3.875 1.00 0.00 N ATOM 258 CA ALA A 34 -4.449 2.899 -3.572 1.00 0.00 C ATOM 259 C ALA A 34 -4.257 2.333 -2.170 1.00 0.00 C ATOM 260 O ALA A 34 -3.381 1.500 -1.942 1.00 0.00 O ATOM 261 CB ALA A 34 -4.411 1.782 -4.605 1.00 0.00 C ATOM 0 H ALA A 34 -2.898 3.716 -4.723 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.426 3.381 -3.610 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.174 1.040 -4.367 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.603 2.195 -5.595 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.429 1.309 -4.593 1.00 0.00 H new ATOM 267 N CYS A 35 -5.079 2.793 -1.232 1.00 0.00 N ATOM 268 CA CYS A 35 -4.994 2.333 0.151 1.00 0.00 C ATOM 269 C CYS A 35 -4.722 0.833 0.212 1.00 0.00 C ATOM 270 O CYS A 35 -5.632 0.020 0.057 1.00 0.00 O ATOM 271 CB CYS A 35 -6.287 2.660 0.899 1.00 0.00 C ATOM 272 SG CYS A 35 -6.763 4.418 0.830 1.00 0.00 S ATOM 0 H CYS A 35 -5.811 3.483 -1.403 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.164 2.853 0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.096 2.059 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.175 2.366 1.943 1.00 0.00 H new