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= -4.88! C(o=-4.9!,f=-6!) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 20 -9.273 9.940 -2.941 1.00 0.00 N ATOM 40 CA VAL A 20 -10.566 9.282 -3.090 1.00 0.00 C ATOM 41 C VAL A 20 -10.623 8.010 -2.246 1.00 0.00 C ATOM 42 O VAL A 20 -9.599 7.368 -2.015 1.00 0.00 O ATOM 43 CB VAL A 20 -10.843 8.922 -4.564 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.193 10.167 -5.366 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.644 8.210 -5.170 1.00 0.00 C ATOM 0 HA VAL A 20 -11.328 9.982 -2.747 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.698 8.247 -4.599 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.385 9.890 -6.403 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.084 10.633 -4.944 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.362 10.871 -5.326 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.855 7.963 -6.210 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.771 8.861 -5.122 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.445 7.295 -4.613 1.00 0.00 H new ATOM 55 N PRO A 21 -11.821 7.622 -1.771 1.00 0.00 N ATOM 56 CA PRO A 21 -11.990 6.421 -0.956 1.00 0.00 C ATOM 57 C PRO A 21 -11.102 5.269 -1.419 1.00 0.00 C ATOM 58 O PRO A 21 -10.807 4.354 -0.651 1.00 0.00 O ATOM 59 CB PRO A 21 -13.466 6.087 -1.160 1.00 0.00 C ATOM 60 CG PRO A 21 -14.124 7.416 -1.327 1.00 0.00 C ATOM 61 CD PRO A 21 -13.107 8.318 -1.989 1.00 0.00 C ATOM 0 HA PRO A 21 -11.708 6.580 0.085 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.614 5.457 -2.037 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.873 5.546 -0.306 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -15.022 7.330 -1.938 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.432 7.820 -0.363 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.317 8.446 -3.051 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -13.104 9.312 -1.543 1.00 0.00 H new ATOM 69 N ALA A 22 -10.677 5.323 -2.677 1.00 0.00 N ATOM 70 CA ALA A 22 -9.821 4.285 -3.238 1.00 0.00 C ATOM 71 C ALA A 22 -8.376 4.461 -2.784 1.00 0.00 C ATOM 72 O ALA A 22 -7.781 3.553 -2.203 1.00 0.00 O ATOM 73 CB ALA A 22 -9.904 4.295 -4.757 1.00 0.00 C ATOM 0 H ALA A 22 -10.911 6.074 -3.326 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.175 3.321 -2.873 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.260 3.515 -5.162 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.933 4.112 -5.066 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.579 5.265 -5.133 1.00 0.00 H new ATOM 79 N GLU A 23 -7.816 5.639 -3.050 1.00 0.00 N ATOM 80 CA GLU A 23 -6.439 5.943 -2.668 1.00 0.00 C ATOM 81 C GLU A 23 -6.403 6.879 -1.464 1.00 0.00 C ATOM 82 O GLU A 23 -7.137 7.866 -1.409 1.00 0.00 O ATOM 83 CB GLU A 23 -5.687 6.574 -3.842 1.00 0.00 C ATOM 84 CG GLU A 23 -6.478 7.654 -4.562 1.00 0.00 C ATOM 85 CD GLU A 23 -5.592 8.600 -5.350 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.412 8.256 -5.579 1.00 0.00 O ATOM 87 OE2 GLU A 23 -6.076 9.683 -5.738 1.00 0.00 O ATOM 0 H GLU A 23 -8.296 6.400 -3.530 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.950 5.008 -2.394 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.753 7.002 -3.477 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.422 5.793 -4.555 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.194 7.185 -5.237 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.054 8.224 -3.833 1.00 0.00 H new ATOM 94 N CYS A 24 -5.541 6.563 -0.501 1.00 0.00 N ATOM 95 CA CYS A 24 -5.400 7.371 0.707 1.00 0.00 C ATOM 96 C CYS A 24 -4.187 8.291 0.607 1.00 0.00 C ATOM 97 O CYS A 24 -3.311 8.090 -0.234 1.00 0.00 O ATOM 98 CB CYS A 24 -5.268 6.467 1.934 1.00 0.00 C ATOM 99 SG CYS A 24 -6.679 5.340 2.187 1.00 0.00 S ATOM 0 H CYS A 24 -4.927 5.749 -0.534 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.293 7.987 0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.357 5.875 1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.152 7.091 2.820 1.00 0.00 H new ATOM 104 N PHE A 25 -4.141 9.299 1.471 1.00 0.00 N ATOM 105 CA PHE A 25 -3.034 10.251 1.481 1.00 0.00 C ATOM 106 C PHE A 25 -1.786 9.622 2.094 1.00 0.00 C ATOM 107 O PHE A 25 -1.878 8.773 2.979 1.00 0.00 O ATOM 108 CB PHE A 25 -3.423 11.509 2.260 1.00 0.00 C ATOM 109 CG PHE A 25 -2.549 12.695 1.965 1.00 0.00 C ATOM 110 CD1 PHE A 25 -2.814 13.512 0.876 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.467 12.995 2.775 1.00 0.00 C ATOM 112 CE1 PHE A 25 -2.013 14.604 0.602 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.663 14.086 2.506 1.00 0.00 C ATOM 114 CZ PHE A 25 -0.937 14.892 1.418 1.00 0.00 C ATOM 0 H PHE A 25 -4.857 9.479 2.174 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.812 10.527 0.450 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.457 11.764 2.028 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.379 11.293 3.327 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.655 13.292 0.235 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.249 12.369 3.627 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.228 15.232 -0.250 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.178 14.308 3.145 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.311 15.746 1.206 1.00 0.00 H new ATOM 124 N ASP A 26 -0.617 10.044 1.615 1.00 0.00 N ATOM 125 CA ASP A 26 0.649 9.517 2.118 1.00 0.00 C ATOM 126 C ASP A 26 1.761 10.556 1.996 1.00 0.00 C ATOM 127 O ASP A 26 1.936 11.173 0.945 1.00 0.00 O ATOM 128 CB ASP A 26 1.029 8.244 1.354 1.00 0.00 C ATOM 129 CG ASP A 26 1.833 7.275 2.201 1.00 0.00 C ATOM 130 OD1 ASP A 26 2.724 7.735 2.945 1.00 0.00 O ATOM 131 OD2 ASP A 26 1.569 6.058 2.120 1.00 0.00 O ATOM 0 H ASP A 26 -0.521 10.747 0.882 1.00 0.00 H new ATOM 0 HA ASP A 26 0.524 9.276 3.174 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.122 7.750 1.004 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.606 8.514 0.470 1.00 0.00 H new ATOM 136 N LEU A 27 2.509 10.743 3.080 1.00 0.00 N ATOM 137 CA LEU A 27 3.607 11.708 3.100 1.00 0.00 C ATOM 138 C LEU A 27 4.905 11.068 2.615 1.00 0.00 C ATOM 139 O LEU A 27 5.906 11.754 2.412 1.00 0.00 O ATOM 140 CB LEU A 27 3.796 12.266 4.513 1.00 0.00 C ATOM 141 CG LEU A 27 2.700 13.224 4.985 1.00 0.00 C ATOM 142 CD1 LEU A 27 1.405 12.468 5.244 1.00 0.00 C ATOM 143 CD2 LEU A 27 3.144 13.966 6.236 1.00 0.00 C ATOM 0 H LEU A 27 2.376 10.239 3.957 1.00 0.00 H new ATOM 0 HA LEU A 27 3.353 12.525 2.424 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.853 11.431 5.212 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.754 12.785 4.557 1.00 0.00 H new ATOM 0 HG LEU A 27 2.519 13.955 4.197 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.637 13.166 5.579 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.078 11.982 4.325 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.571 11.715 6.014 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.353 14.643 6.558 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.353 13.249 7.030 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.045 14.539 6.019 1.00 0.00 H new ATOM 155 N LEU A 28 4.882 9.752 2.433 1.00 0.00 N ATOM 156 CA LEU A 28 6.060 9.022 1.972 1.00 0.00 C ATOM 157 C LEU A 28 6.197 9.123 0.456 1.00 0.00 C ATOM 158 O LEU A 28 7.225 8.752 -0.111 1.00 0.00 O ATOM 159 CB LEU A 28 5.974 7.553 2.391 1.00 0.00 C ATOM 160 CG LEU A 28 6.187 7.290 3.885 1.00 0.00 C ATOM 161 CD1 LEU A 28 7.671 7.259 4.220 1.00 0.00 C ATOM 162 CD2 LEU A 28 5.472 8.344 4.716 1.00 0.00 C ATOM 0 H LEU A 28 4.062 9.168 2.597 1.00 0.00 H new ATOM 0 HA LEU A 28 6.940 9.471 2.432 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.996 7.167 2.106 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.717 6.987 1.829 1.00 0.00 H new ATOM 0 HG LEU A 28 5.764 6.315 4.126 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.800 7.071 5.286 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.156 6.466 3.651 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.122 8.218 3.964 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.633 8.143 5.775 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.866 9.330 4.470 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.404 8.315 4.500 1.00 0.00 H new ATOM 174 N VAL A 29 5.152 9.628 -0.193 1.00 0.00 N ATOM 175 CA VAL A 29 5.142 9.779 -1.646 1.00 0.00 C ATOM 176 C VAL A 29 4.821 11.215 -2.045 1.00 0.00 C ATOM 177 O VAL A 29 5.039 11.615 -3.188 1.00 0.00 O ATOM 178 CB VAL A 29 4.105 8.843 -2.291 1.00 0.00 C ATOM 179 CG1 VAL A 29 4.362 7.399 -1.877 1.00 0.00 C ATOM 180 CG2 VAL A 29 2.691 9.279 -1.919 1.00 0.00 C ATOM 0 H VAL A 29 4.297 9.941 0.266 1.00 0.00 H new ATOM 0 HA VAL A 29 6.138 9.518 -2.002 1.00 0.00 H new ATOM 0 HB VAL A 29 4.203 8.905 -3.375 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.620 6.750 -2.342 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.359 7.100 -2.200 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.291 7.313 -0.793 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.969 8.607 -2.383 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.573 9.246 -0.836 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.519 10.296 -2.272 1.00 0.00 H new ATOM 190 N ARG A 30 4.298 11.983 -1.094 1.00 0.00 N ATOM 191 CA ARG A 30 3.939 13.377 -1.334 1.00 0.00 C ATOM 192 C ARG A 30 2.666 13.481 -2.170 1.00 0.00 C ATOM 193 O ARG A 30 2.488 14.434 -2.928 1.00 0.00 O ATOM 194 CB ARG A 30 5.081 14.127 -2.030 1.00 0.00 C ATOM 195 CG ARG A 30 6.457 13.822 -1.457 1.00 0.00 C ATOM 196 CD ARG A 30 6.441 13.825 0.063 1.00 0.00 C ATOM 197 NE ARG A 30 7.789 13.797 0.624 1.00 0.00 N ATOM 198 CZ ARG A 30 8.458 12.678 0.874 1.00 0.00 C ATOM 199 NH1 ARG A 30 7.907 11.501 0.613 1.00 0.00 N ATOM 200 NH2 ARG A 30 9.681 12.735 1.384 1.00 0.00 N ATOM 0 H ARG A 30 4.112 11.661 -0.144 1.00 0.00 H new ATOM 0 HA ARG A 30 3.757 13.838 -0.363 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.075 13.875 -3.090 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.897 15.199 -1.957 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.795 12.850 -1.816 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.174 14.561 -1.816 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.919 14.713 0.418 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.881 12.961 0.421 1.00 0.00 H new ATOM 0 HE ARG A 30 8.241 14.686 0.835 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.967 11.454 0.219 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.423 10.642 0.806 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.108 13.639 1.584 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.194 11.875 1.576 1.00 0.00 H new ATOM 214 N HIS A 31 1.776 12.501 -2.021 1.00 0.00 N ATOM 215 CA HIS A 31 0.517 12.499 -2.759 1.00 0.00 C ATOM 216 C HIS A 31 -0.349 11.306 -2.367 1.00 0.00 C ATOM 217 O HIS A 31 -0.029 10.574 -1.430 1.00 0.00 O ATOM 218 CB HIS A 31 0.770 12.494 -4.271 1.00 0.00 C ATOM 219 CG HIS A 31 1.801 11.502 -4.715 1.00 0.00 C ATOM 220 ND1 HIS A 31 3.149 11.770 -4.776 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.655 10.220 -5.139 1.00 0.00 C ATOM 222 CE1 HIS A 31 3.768 10.670 -5.226 1.00 0.00 C ATOM 223 NE2 HIS A 31 2.905 9.700 -5.461 1.00 0.00 N ATOM 0 H HIS A 31 1.904 11.703 -1.399 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.019 13.412 -2.499 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.168 12.282 -4.785 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.084 13.491 -4.579 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.598 12.650 -4.523 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.718 9.689 -5.214 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.834 10.588 -5.377 1.00 0.00 H new ATOM 231 N CYS A 32 -1.452 11.122 -3.088 1.00 0.00 N ATOM 232 CA CYS A 32 -2.373 10.024 -2.815 1.00 0.00 C ATOM 233 C CYS A 32 -1.907 8.734 -3.478 1.00 0.00 C ATOM 234 O CYS A 32 -1.319 8.755 -4.560 1.00 0.00 O ATOM 235 CB CYS A 32 -3.779 10.377 -3.304 1.00 0.00 C ATOM 236 SG CYS A 32 -4.321 12.061 -2.870 1.00 0.00 S ATOM 0 H CYS A 32 -1.729 11.720 -3.866 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.394 9.868 -1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.813 10.265 -4.388 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.487 9.661 -2.887 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.520 12.263 -3.330 1.00 0.00 H new ATOM 241 N VAL A 33 -2.182 7.609 -2.825 1.00 0.00 N ATOM 242 CA VAL A 33 -1.802 6.300 -3.344 1.00 0.00 C ATOM 243 C VAL A 33 -2.837 5.248 -2.967 1.00 0.00 C ATOM 244 O VAL A 33 -3.659 5.465 -2.076 1.00 0.00 O ATOM 245 CB VAL A 33 -0.423 5.859 -2.819 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.686 6.659 -3.483 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.358 5.996 -1.305 1.00 0.00 C ATOM 0 H VAL A 33 -2.670 7.578 -1.930 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.751 6.391 -4.429 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.280 4.808 -3.072 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.652 6.332 -3.098 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.653 6.501 -4.561 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.550 7.719 -3.267 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.624 5.680 -0.953 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.526 7.036 -1.026 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.126 5.370 -0.850 1.00 0.00 H new ATOM 257 N ALA A 34 -2.795 4.109 -3.647 1.00 0.00 N ATOM 258 CA ALA A 34 -3.731 3.026 -3.378 1.00 0.00 C ATOM 259 C ALA A 34 -3.643 2.578 -1.924 1.00 0.00 C ATOM 260 O ALA A 34 -2.630 2.027 -1.496 1.00 0.00 O ATOM 261 CB ALA A 34 -3.465 1.856 -4.312 1.00 0.00 C ATOM 0 H ALA A 34 -2.123 3.912 -4.388 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.741 3.395 -3.557 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.172 1.053 -4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.584 2.181 -5.346 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.448 1.494 -4.161 1.00 0.00 H new ATOM 267 N CYS A 35 -4.710 2.814 -1.167 1.00 0.00 N ATOM 268 CA CYS A 35 -4.743 2.427 0.238 1.00 0.00 C ATOM 269 C CYS A 35 -4.366 0.959 0.396 1.00 0.00 C ATOM 270 O CYS A 35 -5.188 0.069 0.178 1.00 0.00 O ATOM 271 CB CYS A 35 -6.132 2.682 0.827 1.00 0.00 C ATOM 272 SG CYS A 35 -6.816 4.324 0.434 1.00 0.00 S ATOM 0 H CYS A 35 -5.559 3.269 -1.501 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.016 3.032 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.817 1.918 0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.082 2.571 1.910 1.00 0.00 H new