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= -4.79! C(o=-4.8!,f=-5.1!) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 20 -9.405 10.007 -2.789 1.00 0.00 N ATOM 40 CA VAL A 20 -10.704 9.343 -2.804 1.00 0.00 C ATOM 41 C VAL A 20 -10.681 8.086 -1.935 1.00 0.00 C ATOM 42 O VAL A 20 -9.639 7.451 -1.785 1.00 0.00 O ATOM 43 CB VAL A 20 -11.114 8.954 -4.239 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.534 10.183 -5.031 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.976 8.228 -4.938 1.00 0.00 C ATOM 0 HA VAL A 20 -11.432 10.048 -2.404 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.969 8.280 -4.181 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.819 9.886 -6.040 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.382 10.660 -4.540 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.702 10.885 -5.081 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.282 7.961 -5.949 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.103 8.879 -4.983 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.726 7.323 -4.383 1.00 0.00 H new ATOM 55 N PRO A 21 -11.830 7.707 -1.347 1.00 0.00 N ATOM 56 CA PRO A 21 -11.922 6.522 -0.498 1.00 0.00 C ATOM 57 C PRO A 21 -11.067 5.367 -1.013 1.00 0.00 C ATOM 58 O PRO A 21 -10.676 4.483 -0.250 1.00 0.00 O ATOM 59 CB PRO A 21 -13.407 6.175 -0.572 1.00 0.00 C ATOM 60 CG PRO A 21 -14.086 7.497 -0.704 1.00 0.00 C ATOM 61 CD PRO A 21 -13.132 8.396 -1.462 1.00 0.00 C ATOM 0 HA PRO A 21 -11.557 6.702 0.513 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.623 5.530 -1.423 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.737 5.645 0.322 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -15.031 7.396 -1.238 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.316 7.914 0.276 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.433 8.511 -2.503 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -13.095 9.396 -1.029 1.00 0.00 H new ATOM 69 N ALA A 22 -10.778 5.382 -2.310 1.00 0.00 N ATOM 70 CA ALA A 22 -9.967 4.338 -2.924 1.00 0.00 C ATOM 71 C ALA A 22 -8.490 4.529 -2.592 1.00 0.00 C ATOM 72 O ALA A 22 -7.848 3.638 -2.036 1.00 0.00 O ATOM 73 CB ALA A 22 -10.174 4.325 -4.431 1.00 0.00 C ATOM 0 H ALA A 22 -11.093 6.106 -2.956 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.285 3.378 -2.518 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.562 3.540 -4.876 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.224 4.135 -4.652 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.884 5.290 -4.846 1.00 0.00 H new ATOM 79 N GLU A 23 -7.959 5.701 -2.933 1.00 0.00 N ATOM 80 CA GLU A 23 -6.558 6.017 -2.670 1.00 0.00 C ATOM 81 C GLU A 23 -6.431 6.970 -1.485 1.00 0.00 C ATOM 82 O GLU A 23 -7.136 7.976 -1.405 1.00 0.00 O ATOM 83 CB GLU A 23 -5.909 6.636 -3.911 1.00 0.00 C ATOM 84 CG GLU A 23 -6.769 7.694 -4.585 1.00 0.00 C ATOM 85 CD GLU A 23 -5.961 8.631 -5.463 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.858 8.236 -5.896 1.00 0.00 O ATOM 87 OE2 GLU A 23 -6.433 9.759 -5.719 1.00 0.00 O ATOM 0 H GLU A 23 -8.479 6.448 -3.393 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.041 5.089 -2.425 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.955 7.081 -3.628 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.691 5.846 -4.629 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.533 7.205 -5.189 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.289 8.274 -3.822 1.00 0.00 H new ATOM 94 N CYS A 24 -5.525 6.644 -0.567 1.00 0.00 N ATOM 95 CA CYS A 24 -5.299 7.463 0.621 1.00 0.00 C ATOM 96 C CYS A 24 -4.052 8.327 0.455 1.00 0.00 C ATOM 97 O CYS A 24 -3.227 8.081 -0.425 1.00 0.00 O ATOM 98 CB CYS A 24 -5.152 6.571 1.856 1.00 0.00 C ATOM 99 SG CYS A 24 -6.600 5.515 2.187 1.00 0.00 S ATOM 0 H CYS A 24 -4.933 5.815 -0.623 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.160 8.119 0.752 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.274 5.937 1.731 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.969 7.201 2.726 1.00 0.00 H new ATOM 104 N PHE A 25 -3.921 9.339 1.308 1.00 0.00 N ATOM 105 CA PHE A 25 -2.774 10.239 1.256 1.00 0.00 C ATOM 106 C PHE A 25 -1.560 9.620 1.943 1.00 0.00 C ATOM 107 O PHE A 25 -1.699 8.780 2.831 1.00 0.00 O ATOM 108 CB PHE A 25 -3.121 11.576 1.916 1.00 0.00 C ATOM 109 CG PHE A 25 -2.195 12.695 1.528 1.00 0.00 C ATOM 110 CD1 PHE A 25 -1.041 12.940 2.254 1.00 0.00 C ATOM 111 CD2 PHE A 25 -2.481 13.501 0.439 1.00 0.00 C ATOM 112 CE1 PHE A 25 -0.188 13.968 1.900 1.00 0.00 C ATOM 113 CE2 PHE A 25 -1.633 14.531 0.080 1.00 0.00 C ATOM 114 CZ PHE A 25 -0.485 14.765 0.812 1.00 0.00 C ATOM 0 H PHE A 25 -4.594 9.556 2.043 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.526 10.409 0.208 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.141 11.850 1.648 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.097 11.454 2.999 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.805 12.320 3.107 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.377 13.322 -0.136 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.709 14.148 2.473 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.867 15.152 -0.772 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.179 15.570 0.534 1.00 0.00 H new ATOM 124 N ASP A 26 -0.370 10.043 1.524 1.00 0.00 N ATOM 125 CA ASP A 26 0.872 9.533 2.098 1.00 0.00 C ATOM 126 C ASP A 26 1.968 10.593 2.044 1.00 0.00 C ATOM 127 O ASP A 26 2.129 11.284 1.038 1.00 0.00 O ATOM 128 CB ASP A 26 1.323 8.276 1.353 1.00 0.00 C ATOM 129 CG ASP A 26 2.491 7.590 2.032 1.00 0.00 C ATOM 130 OD1 ASP A 26 2.747 7.887 3.217 1.00 0.00 O ATOM 131 OD2 ASP A 26 3.151 6.755 1.377 1.00 0.00 O ATOM 0 H ASP A 26 -0.240 10.738 0.789 1.00 0.00 H new ATOM 0 HA ASP A 26 0.687 9.280 3.142 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.487 7.580 1.282 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.604 8.542 0.334 1.00 0.00 H new ATOM 136 N LEU A 27 2.718 10.718 3.137 1.00 0.00 N ATOM 137 CA LEU A 27 3.797 11.696 3.219 1.00 0.00 C ATOM 138 C LEU A 27 5.059 11.183 2.529 1.00 0.00 C ATOM 139 O LEU A 27 5.788 11.950 1.901 1.00 0.00 O ATOM 140 CB LEU A 27 4.101 12.027 4.681 1.00 0.00 C ATOM 141 CG LEU A 27 3.023 12.843 5.399 1.00 0.00 C ATOM 142 CD1 LEU A 27 1.737 12.040 5.516 1.00 0.00 C ATOM 143 CD2 LEU A 27 3.512 13.275 6.772 1.00 0.00 C ATOM 0 H LEU A 27 2.597 10.153 3.978 1.00 0.00 H new ATOM 0 HA LEU A 27 3.470 12.601 2.706 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.252 11.094 5.225 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.041 12.577 4.725 1.00 0.00 H new ATOM 0 HG LEU A 27 2.816 13.737 4.811 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.982 12.635 6.029 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.379 11.779 4.520 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.927 11.129 6.083 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.734 13.854 7.270 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.746 12.393 7.369 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.407 13.888 6.663 1.00 0.00 H new ATOM 155 N LEU A 28 5.310 9.884 2.651 1.00 0.00 N ATOM 156 CA LEU A 28 6.485 9.273 2.040 1.00 0.00 C ATOM 157 C LEU A 28 6.671 9.772 0.610 1.00 0.00 C ATOM 158 O LEU A 28 7.756 10.212 0.230 1.00 0.00 O ATOM 159 CB LEU A 28 6.359 7.747 2.050 1.00 0.00 C ATOM 160 CG LEU A 28 6.604 7.082 3.410 1.00 0.00 C ATOM 161 CD1 LEU A 28 8.094 6.978 3.699 1.00 0.00 C ATOM 162 CD2 LEU A 28 5.898 7.850 4.515 1.00 0.00 C ATOM 0 H LEU A 28 4.716 9.234 3.167 1.00 0.00 H new ATOM 0 HA LEU A 28 7.360 9.559 2.624 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.360 7.478 1.707 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.065 7.335 1.329 1.00 0.00 H new ATOM 0 HG LEU A 28 6.193 6.073 3.375 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.244 6.503 4.669 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.574 6.380 2.924 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.533 7.976 3.712 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.083 7.363 5.472 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.277 8.871 4.548 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.826 7.867 4.318 1.00 0.00 H new ATOM 174 N VAL A 29 5.601 9.703 -0.177 1.00 0.00 N ATOM 175 CA VAL A 29 5.636 10.148 -1.567 1.00 0.00 C ATOM 176 C VAL A 29 5.030 11.544 -1.706 1.00 0.00 C ATOM 177 O VAL A 29 5.409 12.310 -2.592 1.00 0.00 O ATOM 178 CB VAL A 29 4.882 9.160 -2.484 1.00 0.00 C ATOM 179 CG1 VAL A 29 5.825 8.092 -3.017 1.00 0.00 C ATOM 180 CG2 VAL A 29 3.726 8.522 -1.731 1.00 0.00 C ATOM 0 H VAL A 29 4.696 9.342 0.125 1.00 0.00 H new ATOM 0 HA VAL A 29 6.681 10.184 -1.875 1.00 0.00 H new ATOM 0 HB VAL A 29 4.482 9.714 -3.333 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.273 7.407 -3.660 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.623 8.564 -3.590 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.256 7.538 -2.183 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.203 7.828 -2.388 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.109 7.983 -0.865 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.036 9.298 -1.399 1.00 0.00 H new ATOM 190 N ARG A 30 4.098 11.870 -0.816 1.00 0.00 N ATOM 191 CA ARG A 30 3.448 13.178 -0.825 1.00 0.00 C ATOM 192 C ARG A 30 2.343 13.251 -1.876 1.00 0.00 C ATOM 193 O ARG A 30 2.286 14.195 -2.665 1.00 0.00 O ATOM 194 CB ARG A 30 4.484 14.281 -1.070 1.00 0.00 C ATOM 195 CG ARG A 30 4.143 15.604 -0.398 1.00 0.00 C ATOM 196 CD ARG A 30 4.351 15.549 1.111 1.00 0.00 C ATOM 197 NE ARG A 30 5.588 14.862 1.478 1.00 0.00 N ATOM 198 CZ ARG A 30 6.371 15.235 2.485 1.00 0.00 C ATOM 199 NH1 ARG A 30 6.048 16.287 3.226 1.00 0.00 N ATOM 200 NH2 ARG A 30 7.477 14.555 2.754 1.00 0.00 N ATOM 0 H ARG A 30 3.775 11.245 -0.077 1.00 0.00 H new ATOM 0 HA ARG A 30 2.987 13.327 0.152 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.455 13.941 -0.710 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.581 14.444 -2.143 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.762 16.395 -0.821 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.106 15.862 -0.612 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.370 16.563 1.510 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.505 15.040 1.573 1.00 0.00 H new ATOM 0 HE ARG A 30 5.867 14.049 0.929 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.197 16.812 3.023 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.651 16.571 3.998 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.728 13.745 2.188 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.077 14.842 3.527 1.00 0.00 H new ATOM 214 N HIS A 31 1.457 12.258 -1.874 1.00 0.00 N ATOM 215 CA HIS A 31 0.345 12.220 -2.819 1.00 0.00 C ATOM 216 C HIS A 31 -0.602 11.070 -2.494 1.00 0.00 C ATOM 217 O HIS A 31 -0.401 10.345 -1.519 1.00 0.00 O ATOM 218 CB HIS A 31 0.860 12.094 -4.257 1.00 0.00 C ATOM 219 CG HIS A 31 1.411 10.742 -4.593 1.00 0.00 C ATOM 220 ND1 HIS A 31 1.785 10.362 -5.863 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.651 9.672 -3.796 1.00 0.00 C ATOM 222 CE1 HIS A 31 2.230 9.101 -5.800 1.00 0.00 C ATOM 223 NE2 HIS A 31 2.171 8.636 -4.567 1.00 0.00 N ATOM 0 H HIS A 31 1.488 11.469 -1.228 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.206 13.156 -2.729 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.046 12.324 -4.945 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.636 12.842 -4.420 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.732 10.939 -6.702 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.468 9.630 -2.732 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.590 8.538 -6.648 1.00 0.00 H new ATOM 231 N CYS A 32 -1.639 10.909 -3.310 1.00 0.00 N ATOM 232 CA CYS A 32 -2.619 9.848 -3.099 1.00 0.00 C ATOM 233 C CYS A 32 -2.128 8.524 -3.676 1.00 0.00 C ATOM 234 O CYS A 32 -1.531 8.485 -4.752 1.00 0.00 O ATOM 235 CB CYS A 32 -3.958 10.226 -3.735 1.00 0.00 C ATOM 236 SG CYS A 32 -4.478 11.943 -3.411 1.00 0.00 S ATOM 0 H CYS A 32 -1.823 11.498 -4.122 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.754 9.727 -2.024 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.892 10.075 -4.812 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.728 9.549 -3.365 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.619 12.168 -3.991 1.00 0.00 H new ATOM 241 N VAL A 33 -2.390 7.439 -2.952 1.00 0.00 N ATOM 242 CA VAL A 33 -1.984 6.105 -3.385 1.00 0.00 C ATOM 243 C VAL A 33 -3.030 5.067 -2.994 1.00 0.00 C ATOM 244 O VAL A 33 -3.749 5.239 -2.011 1.00 0.00 O ATOM 245 CB VAL A 33 -0.624 5.703 -2.779 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.483 6.595 -3.316 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.672 5.758 -1.258 1.00 0.00 C ATOM 0 H VAL A 33 -2.884 7.458 -2.060 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.890 6.137 -4.470 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.409 4.676 -3.073 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.435 6.297 -2.878 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.536 6.496 -4.400 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.273 7.632 -3.056 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.298 5.470 -0.853 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.913 6.772 -0.938 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.436 5.071 -0.893 1.00 0.00 H new ATOM 257 N ALA A 34 -3.111 3.990 -3.767 1.00 0.00 N ATOM 258 CA ALA A 34 -4.073 2.930 -3.492 1.00 0.00 C ATOM 259 C ALA A 34 -3.939 2.436 -2.055 1.00 0.00 C ATOM 260 O ALA A 34 -3.045 1.653 -1.739 1.00 0.00 O ATOM 261 CB ALA A 34 -3.891 1.781 -4.475 1.00 0.00 C ATOM 0 H ALA A 34 -2.525 3.828 -4.586 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.077 3.336 -3.617 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.616 0.997 -4.257 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.044 2.144 -5.491 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.882 1.378 -4.381 1.00 0.00 H new ATOM 267 N CYS A 35 -4.831 2.904 -1.187 1.00 0.00 N ATOM 268 CA CYS A 35 -4.809 2.513 0.218 1.00 0.00 C ATOM 269 C CYS A 35 -4.478 1.031 0.365 1.00 0.00 C ATOM 270 O CYS A 35 -5.343 0.172 0.198 1.00 0.00 O ATOM 271 CB CYS A 35 -6.157 2.815 0.875 1.00 0.00 C ATOM 272 SG CYS A 35 -6.832 4.458 0.470 1.00 0.00 S ATOM 0 H CYS A 35 -5.578 3.554 -1.432 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.032 3.091 0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.876 2.054 0.571 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.048 2.736 1.957 1.00 0.00 H new