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+ 175:sc= 1.78 (180deg=1.73) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -3.170 -0.141 -3.875 1.00 0.00 N ATOM 55 CA ILE A 4 -4.538 0.323 -3.953 1.00 0.00 C ATOM 56 C ILE A 4 -4.912 1.523 -3.101 1.00 0.00 C ATOM 57 O ILE A 4 -5.839 2.240 -3.447 1.00 0.00 O ATOM 58 CB ILE A 4 -5.531 -0.821 -3.705 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.361 -1.475 -2.310 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.377 -1.847 -4.852 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.384 -2.585 -2.028 1.00 0.00 C ATOM 0 HA ILE A 4 -4.607 0.687 -4.978 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.544 -0.419 -3.701 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.356 -1.889 -2.231 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.450 -0.706 -1.543 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.073 -2.671 -4.699 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.592 -1.363 -5.805 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.357 -2.231 -4.862 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.207 -2.999 -1.035 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.392 -2.172 -2.075 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.280 -3.373 -2.774 1.00 0.00 H new ATOM 73 N LEU A 5 -4.244 1.771 -1.962 1.00 0.00 N ATOM 74 CA LEU A 5 -4.581 2.800 -0.992 1.00 0.00 C ATOM 75 C LEU A 5 -4.757 4.214 -1.540 1.00 0.00 C ATOM 76 O LEU A 5 -5.707 4.906 -1.179 1.00 0.00 O ATOM 77 CB LEU A 5 -3.524 2.805 0.140 1.00 0.00 C ATOM 78 CG LEU A 5 -3.315 1.437 0.835 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.176 1.536 1.860 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.586 0.916 1.523 1.00 0.00 C ATOM 0 H LEU A 5 -3.422 1.232 -1.690 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.570 2.526 -0.626 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.571 3.137 -0.272 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.819 3.538 0.891 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.056 0.723 0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.037 0.569 2.344 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.255 1.825 1.354 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.427 2.285 2.611 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.378 -0.046 1.992 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.907 1.629 2.283 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.377 0.795 0.783 1.00 0.00 H new ATOM 92 N ALA A 6 -3.894 4.664 -2.474 1.00 0.00 N ATOM 93 CA ALA A 6 -4.061 5.940 -3.156 1.00 0.00 C ATOM 94 C ALA A 6 -5.347 6.003 -3.984 1.00 0.00 C ATOM 95 O ALA A 6 -6.128 6.954 -3.932 1.00 0.00 O ATOM 96 CB ALA A 6 -2.849 6.158 -4.084 1.00 0.00 C ATOM 0 H ALA A 6 -3.067 4.145 -2.768 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.129 6.720 -2.398 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.956 7.110 -4.604 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.934 6.169 -3.491 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.799 5.349 -4.813 1.00 0.00 H new ATOM 102 N SER A 7 -5.626 4.927 -4.741 1.00 0.00 N ATOM 103 CA SER A 7 -6.852 4.733 -5.490 1.00 0.00 C ATOM 104 C SER A 7 -8.085 4.591 -4.619 1.00 0.00 C ATOM 105 O SER A 7 -9.158 5.076 -4.956 1.00 0.00 O ATOM 106 CB SER A 7 -6.808 3.449 -6.359 1.00 0.00 C ATOM 107 OG SER A 7 -5.605 3.390 -7.125 1.00 0.00 O ATOM 0 H SER A 7 -4.973 4.150 -4.843 1.00 0.00 H new ATOM 0 HA SER A 7 -6.922 5.635 -6.098 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.879 2.570 -5.719 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.670 3.428 -7.026 1.00 0.00 H new ATOM 0 HG SER A 7 -5.600 2.571 -7.663 1.00 0.00 H new ATOM 113 N LEU A 8 -7.979 3.897 -3.472 1.00 0.00 N ATOM 114 CA LEU A 8 -9.028 3.768 -2.483 1.00 0.00 C ATOM 115 C LEU A 8 -9.411 5.066 -1.826 1.00 0.00 C ATOM 116 O LEU A 8 -10.597 5.313 -1.612 1.00 0.00 O ATOM 117 CB LEU A 8 -8.694 2.752 -1.359 1.00 0.00 C ATOM 118 CG LEU A 8 -8.736 1.266 -1.773 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.291 0.399 -0.588 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.131 0.812 -2.231 1.00 0.00 C ATOM 0 H LEU A 8 -7.127 3.400 -3.213 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.870 3.403 -3.070 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.699 2.976 -0.975 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.394 2.902 -0.537 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.062 1.149 -2.621 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.319 -0.652 -0.875 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.275 0.670 -0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.962 0.563 0.255 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.098 -0.241 -2.509 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.844 0.950 -1.418 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.442 1.405 -3.091 1.00 0.00 H new ATOM 132 N ALA A 9 -8.432 5.943 -1.532 1.00 0.00 N ATOM 133 CA ALA A 9 -8.692 7.275 -1.029 1.00 0.00 C ATOM 134 C ALA A 9 -9.571 8.062 -1.985 1.00 0.00 C ATOM 135 O ALA A 9 -10.608 8.594 -1.604 1.00 0.00 O ATOM 136 CB ALA A 9 -7.353 8.003 -0.804 1.00 0.00 C ATOM 0 H ALA A 9 -7.440 5.732 -1.643 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.227 7.195 -0.083 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.544 9.007 -0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.755 7.449 -0.080 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.811 8.068 -1.748 1.00 0.00 H new ATOM 142 N ALA A 10 -9.232 8.029 -3.282 1.00 0.00 N ATOM 143 CA ALA A 10 -10.070 8.539 -4.339 1.00 0.00 C ATOM 144 C ALA A 10 -11.424 7.830 -4.501 1.00 0.00 C ATOM 145 O ALA A 10 -12.478 8.440 -4.635 1.00 0.00 O ATOM 146 CB ALA A 10 -9.265 8.385 -5.644 1.00 0.00 C ATOM 0 H ALA A 10 -8.351 7.638 -3.615 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.321 9.571 -4.092 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.855 8.757 -6.481 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.339 8.956 -5.570 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.031 7.333 -5.805 1.00 0.00 H new ATOM 152 N LYS A 11 -11.466 6.492 -4.504 1.00 0.00 N ATOM 153 CA LYS A 11 -12.703 5.774 -4.723 1.00 0.00 C ATOM 154 C LYS A 11 -13.710 5.821 -3.579 1.00 0.00 C ATOM 155 O LYS A 11 -14.925 5.847 -3.793 1.00 0.00 O ATOM 156 CB LYS A 11 -12.424 4.291 -5.089 1.00 0.00 C ATOM 157 CG LYS A 11 -13.671 3.479 -5.504 1.00 0.00 C ATOM 158 CD LYS A 11 -14.084 2.395 -4.485 1.00 0.00 C ATOM 159 CE LYS A 11 -15.590 2.312 -4.191 1.00 0.00 C ATOM 160 NZ LYS A 11 -15.990 3.359 -3.226 1.00 0.00 N ATOM 0 H LYS A 11 -10.652 5.895 -4.356 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.169 6.307 -5.552 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.702 4.263 -5.905 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.958 3.802 -4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.506 4.164 -5.648 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.479 3.004 -6.466 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.748 1.426 -4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.557 2.580 -3.549 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.154 2.428 -5.117 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.834 1.328 -3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.023 3.342 -3.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.530 3.181 -2.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.699 4.291 -3.584 1.00 0.00 H new ATOM 174 N PHE A 12 -13.258 5.761 -2.316 1.00 0.00 N ATOM 175 CA PHE A 12 -14.157 5.811 -1.175 1.00 0.00 C ATOM 176 C PHE A 12 -14.361 7.203 -0.665 1.00 0.00 C ATOM 177 O PHE A 12 -15.404 7.510 -0.095 1.00 0.00 O ATOM 178 CB PHE A 12 -13.672 4.904 -0.015 1.00 0.00 C ATOM 179 CG PHE A 12 -14.204 3.521 -0.234 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.528 3.224 0.131 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.412 2.519 -0.811 1.00 0.00 C ATOM 182 CE1 PHE A 12 -16.054 1.943 -0.077 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.933 1.234 -1.019 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.255 0.947 -0.654 1.00 0.00 C ATOM 0 H PHE A 12 -12.272 5.678 -2.070 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.113 5.437 -1.541 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.583 4.889 0.023 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.019 5.295 0.941 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.145 3.990 0.576 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.394 2.738 -1.097 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.073 1.723 0.207 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.316 0.466 -1.460 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.658 -0.042 -0.817 1.00 0.00 H new ATOM 194 N GLY A 13 -13.425 8.109 -0.954 1.00 0.00 N ATOM 195 CA GLY A 13 -13.690 9.519 -0.876 1.00 0.00 C ATOM 196 C GLY A 13 -13.952 10.051 -2.245 1.00 0.00 C ATOM 197 O GLY A 13 -12.992 10.510 -2.844 1.00 0.00 O ATOM 0 H GLY A 13 -12.476 7.874 -1.244 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.550 9.703 -0.232 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.840 10.036 -0.430 1.00 0.00 H new ATOM 201 N PRO A 14 -15.144 10.125 -2.834 1.00 0.00 N ATOM 202 CA PRO A 14 -15.352 10.850 -4.091 1.00 0.00 C ATOM 203 C PRO A 14 -15.069 12.326 -3.888 1.00 0.00 C ATOM 204 O PRO A 14 -14.625 13.010 -4.806 1.00 0.00 O ATOM 205 CB PRO A 14 -16.816 10.549 -4.457 1.00 0.00 C ATOM 206 CG PRO A 14 -17.487 10.193 -3.128 1.00 0.00 C ATOM 207 CD PRO A 14 -16.371 9.489 -2.354 1.00 0.00 C ATOM 0 HA PRO A 14 -14.685 10.547 -4.898 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.293 11.412 -4.922 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.885 9.725 -5.168 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.842 11.081 -2.605 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.349 9.542 -3.273 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.491 9.617 -1.278 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.366 8.417 -2.549 1.00 0.00 H new ATOM 215 N LYS A 15 -15.268 12.792 -2.642 1.00 0.00 N ATOM 216 CA LYS A 15 -14.781 14.047 -2.118 1.00 0.00 C ATOM 217 C LYS A 15 -13.254 14.148 -2.167 1.00 0.00 C ATOM 218 O LYS A 15 -12.702 15.149 -2.606 1.00 0.00 O ATOM 219 CB LYS A 15 -15.227 14.186 -0.637 1.00 0.00 C ATOM 220 CG LYS A 15 -16.749 14.323 -0.441 1.00 0.00 C ATOM 221 CD LYS A 15 -17.158 14.118 1.033 1.00 0.00 C ATOM 222 CE LYS A 15 -18.638 14.437 1.319 1.00 0.00 C ATOM 223 NZ LYS A 15 -18.985 14.108 2.724 1.00 0.00 N ATOM 0 H LYS A 15 -15.802 12.264 -1.951 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.196 14.840 -2.740 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.878 13.315 -0.082 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.737 15.058 -0.203 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -17.071 15.310 -0.774 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -17.263 13.593 -1.066 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.958 13.084 1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.532 14.748 1.665 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.830 15.493 1.130 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -19.275 13.870 0.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -19.986 14.330 2.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.821 13.095 2.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -18.391 14.668 3.368 1.00 0.00 H new