USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= 1.83 (180deg=1.69) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -2.179 1.226 -5.197 1.00 0.00 N ATOM 55 CA ILE A 4 -3.589 1.432 -4.935 1.00 0.00 C ATOM 56 C ILE A 4 -3.937 2.431 -3.856 1.00 0.00 C ATOM 57 O ILE A 4 -5.075 2.868 -3.784 1.00 0.00 O ATOM 58 CB ILE A 4 -4.394 0.145 -4.717 1.00 0.00 C ATOM 59 CG1 ILE A 4 -4.040 -0.594 -3.405 1.00 0.00 C ATOM 60 CG2 ILE A 4 -4.227 -0.757 -5.960 1.00 0.00 C ATOM 61 CD1 ILE A 4 -5.008 -1.735 -3.066 1.00 0.00 C ATOM 0 HA ILE A 4 -3.894 1.880 -5.880 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.443 0.416 -4.597 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.030 -0.996 -3.485 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.034 0.123 -2.584 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -4.794 -1.677 -5.821 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.596 -0.233 -6.842 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.173 -0.998 -6.096 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.700 -2.209 -2.134 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.016 -1.336 -2.954 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.997 -2.472 -3.869 1.00 0.00 H new ATOM 73 N LEU A 5 -3.011 2.817 -2.959 1.00 0.00 N ATOM 74 CA LEU A 5 -3.283 3.787 -1.911 1.00 0.00 C ATOM 75 C LEU A 5 -3.722 5.150 -2.439 1.00 0.00 C ATOM 76 O LEU A 5 -4.662 5.760 -1.930 1.00 0.00 O ATOM 77 CB LEU A 5 -2.064 3.906 -0.969 1.00 0.00 C ATOM 78 CG LEU A 5 -1.651 2.570 -0.302 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.370 2.760 0.520 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.757 1.970 0.580 1.00 0.00 C ATOM 0 H LEU A 5 -2.056 2.458 -2.950 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.136 3.412 -1.345 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.217 4.295 -1.535 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.289 4.635 -0.190 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.471 1.861 -1.110 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.091 1.814 0.983 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.435 3.095 -0.134 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.543 3.506 1.295 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.406 1.036 1.018 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.009 2.672 1.375 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.641 1.776 -0.027 1.00 0.00 H new ATOM 92 N ALA A 6 -3.111 5.617 -3.546 1.00 0.00 N ATOM 93 CA ALA A 6 -3.572 6.775 -4.288 1.00 0.00 C ATOM 94 C ALA A 6 -4.977 6.585 -4.873 1.00 0.00 C ATOM 95 O ALA A 6 -5.847 7.453 -4.800 1.00 0.00 O ATOM 96 CB ALA A 6 -2.579 7.036 -5.439 1.00 0.00 C ATOM 0 H ALA A 6 -2.276 5.186 -3.942 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.623 7.618 -3.598 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.906 7.904 -6.012 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.587 7.225 -5.028 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.541 6.164 -6.092 1.00 0.00 H new ATOM 102 N SER A 7 -5.247 5.396 -5.441 1.00 0.00 N ATOM 103 CA SER A 7 -6.551 4.999 -5.944 1.00 0.00 C ATOM 104 C SER A 7 -7.625 4.899 -4.880 1.00 0.00 C ATOM 105 O SER A 7 -8.774 5.262 -5.101 1.00 0.00 O ATOM 106 CB SER A 7 -6.527 3.615 -6.650 1.00 0.00 C ATOM 107 OG SER A 7 -5.430 3.513 -7.556 1.00 0.00 O ATOM 0 H SER A 7 -4.537 4.673 -5.561 1.00 0.00 H new ATOM 0 HA SER A 7 -6.791 5.802 -6.642 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.459 2.825 -5.903 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.462 3.464 -7.189 1.00 0.00 H new ATOM 0 HG SER A 7 -5.440 2.631 -7.984 1.00 0.00 H new ATOM 113 N LEU A 8 -7.292 4.385 -3.684 1.00 0.00 N ATOM 114 CA LEU A 8 -8.159 4.355 -2.525 1.00 0.00 C ATOM 115 C LEU A 8 -8.502 5.727 -2.007 1.00 0.00 C ATOM 116 O LEU A 8 -9.662 5.994 -1.697 1.00 0.00 O ATOM 117 CB LEU A 8 -7.575 3.501 -1.371 1.00 0.00 C ATOM 118 CG LEU A 8 -7.539 1.980 -1.641 1.00 0.00 C ATOM 119 CD1 LEU A 8 -6.786 1.265 -0.511 1.00 0.00 C ATOM 120 CD2 LEU A 8 -8.941 1.366 -1.784 1.00 0.00 C ATOM 0 H LEU A 8 -6.378 3.968 -3.506 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.078 3.887 -2.879 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.561 3.842 -1.163 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.163 3.682 -0.471 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.023 1.842 -2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.765 0.193 -0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.765 1.644 -0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.292 1.449 0.437 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -8.852 0.296 -1.972 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.504 1.527 -0.865 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.462 1.839 -2.616 1.00 0.00 H new ATOM 132 N ALA A 9 -7.524 6.655 -1.972 1.00 0.00 N ATOM 133 CA ALA A 9 -7.771 8.048 -1.667 1.00 0.00 C ATOM 134 C ALA A 9 -8.763 8.665 -2.641 1.00 0.00 C ATOM 135 O ALA A 9 -9.732 9.303 -2.245 1.00 0.00 O ATOM 136 CB ALA A 9 -6.443 8.829 -1.681 1.00 0.00 C ATOM 0 H ALA A 9 -6.544 6.442 -2.157 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.211 8.106 -0.672 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.635 9.877 -1.451 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.767 8.411 -0.935 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.986 8.752 -2.668 1.00 0.00 H new ATOM 142 N ALA A 10 -8.600 8.399 -3.946 1.00 0.00 N ATOM 143 CA ALA A 10 -9.570 8.766 -4.949 1.00 0.00 C ATOM 144 C ALA A 10 -10.949 8.090 -4.837 1.00 0.00 C ATOM 145 O ALA A 10 -11.997 8.715 -4.961 1.00 0.00 O ATOM 146 CB ALA A 10 -8.972 8.421 -6.327 1.00 0.00 C ATOM 0 H ALA A 10 -7.781 7.920 -4.321 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.761 9.829 -4.803 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.683 8.687 -7.109 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.047 8.979 -6.472 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.763 7.352 -6.376 1.00 0.00 H new ATOM 152 N LYS A 11 -11.016 6.770 -4.618 1.00 0.00 N ATOM 153 CA LYS A 11 -12.281 6.070 -4.724 1.00 0.00 C ATOM 154 C LYS A 11 -13.061 5.985 -3.423 1.00 0.00 C ATOM 155 O LYS A 11 -14.289 5.868 -3.424 1.00 0.00 O ATOM 156 CB LYS A 11 -12.032 4.636 -5.276 1.00 0.00 C ATOM 157 CG LYS A 11 -13.291 3.761 -5.473 1.00 0.00 C ATOM 158 CD LYS A 11 -13.430 2.629 -4.430 1.00 0.00 C ATOM 159 CE LYS A 11 -14.854 2.398 -3.900 1.00 0.00 C ATOM 160 NZ LYS A 11 -15.176 3.373 -2.834 1.00 0.00 N ATOM 0 H LYS A 11 -10.219 6.183 -4.371 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.897 6.656 -5.406 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.518 4.720 -6.234 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.356 4.118 -4.596 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.175 4.397 -5.426 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.266 3.323 -6.471 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.070 1.701 -4.875 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.777 2.852 -3.586 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.571 2.492 -4.715 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.944 1.383 -3.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.192 3.328 -2.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.630 3.145 -1.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.933 4.332 -3.155 1.00 0.00 H new ATOM 174 N PHE A 12 -12.402 6.042 -2.254 1.00 0.00 N ATOM 175 CA PHE A 12 -13.107 6.097 -0.984 1.00 0.00 C ATOM 176 C PHE A 12 -13.182 7.501 -0.466 1.00 0.00 C ATOM 177 O PHE A 12 -14.015 7.819 0.379 1.00 0.00 O ATOM 178 CB PHE A 12 -12.465 5.175 0.081 1.00 0.00 C ATOM 179 CG PHE A 12 -12.999 3.784 -0.099 1.00 0.00 C ATOM 180 CD1 PHE A 12 -14.237 3.437 0.469 1.00 0.00 C ATOM 181 CD2 PHE A 12 -12.288 2.821 -0.828 1.00 0.00 C ATOM 182 CE1 PHE A 12 -14.751 2.143 0.321 1.00 0.00 C ATOM 183 CE2 PHE A 12 -12.796 1.523 -0.976 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.029 1.185 -0.402 1.00 0.00 C ATOM 0 H PHE A 12 -11.385 6.051 -2.173 1.00 0.00 H new ATOM 0 HA PHE A 12 -14.118 5.736 -1.174 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -11.380 5.179 -0.021 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -12.692 5.540 1.083 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -14.797 4.175 1.024 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -11.342 3.081 -1.279 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -15.702 1.884 0.763 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -12.238 0.784 -1.532 1.00 0.00 H new ATOM 0 HZ PHE A 12 -14.422 0.186 -0.517 1.00 0.00 H new ATOM 194 N GLY A 13 -12.409 8.410 -1.068 1.00 0.00 N ATOM 195 CA GLY A 13 -12.709 9.816 -1.023 1.00 0.00 C ATOM 196 C GLY A 13 -13.244 10.264 -2.348 1.00 0.00 C ATOM 197 O GLY A 13 -12.465 10.831 -3.102 1.00 0.00 O ATOM 0 H GLY A 13 -11.566 8.178 -1.593 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.440 10.016 -0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.811 10.381 -0.773 1.00 0.00 H new ATOM 201 N PRO A 14 -14.518 10.144 -2.728 1.00 0.00 N ATOM 202 CA PRO A 14 -15.038 10.821 -3.915 1.00 0.00 C ATOM 203 C PRO A 14 -14.947 12.325 -3.739 1.00 0.00 C ATOM 204 O PRO A 14 -14.738 13.050 -4.711 1.00 0.00 O ATOM 205 CB PRO A 14 -16.482 10.307 -4.040 1.00 0.00 C ATOM 206 CG PRO A 14 -16.868 9.888 -2.618 1.00 0.00 C ATOM 207 CD PRO A 14 -15.552 9.377 -2.032 1.00 0.00 C ATOM 0 HA PRO A 14 -14.475 10.612 -4.825 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.147 11.083 -4.419 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.545 9.467 -4.732 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.265 10.726 -2.045 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -17.635 9.113 -2.621 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.508 9.538 -0.955 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.432 8.307 -2.199 1.00 0.00 H new ATOM 215 N LYS A 15 -15.042 12.796 -2.474 1.00 0.00 N ATOM 216 CA LYS A 15 -14.659 14.133 -2.083 1.00 0.00 C ATOM 217 C LYS A 15 -13.181 14.409 -2.367 1.00 0.00 C ATOM 218 O LYS A 15 -12.837 15.420 -2.970 1.00 0.00 O ATOM 219 CB LYS A 15 -14.869 14.365 -0.557 1.00 0.00 C ATOM 220 CG LYS A 15 -16.330 14.364 -0.071 1.00 0.00 C ATOM 221 CD LYS A 15 -16.412 14.620 1.453 1.00 0.00 C ATOM 222 CE LYS A 15 -17.843 14.749 1.998 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.833 14.979 3.466 1.00 0.00 N ATOM 0 H LYS A 15 -15.395 12.233 -1.700 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.292 14.800 -2.668 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.325 13.592 -0.014 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.418 15.320 -0.289 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.893 15.131 -0.602 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.794 13.406 -0.307 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.910 13.805 1.974 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -15.864 15.533 1.686 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.353 15.574 1.500 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.406 13.843 1.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.811 15.063 3.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.366 14.179 3.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.315 15.856 3.676 1.00 0.00 H new