USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 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 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 91 N SER A 7 27.970 19.524 22.589 1.00 0.00 N ATOM 92 CA SER A 7 27.675 18.335 23.416 1.00 0.00 C ATOM 93 C SER A 7 28.263 18.449 24.841 1.00 0.00 C ATOM 94 O SER A 7 28.936 17.541 25.335 1.00 0.00 O ATOM 95 CB SER A 7 28.120 17.058 22.678 1.00 0.00 C ATOM 96 OG SER A 7 27.399 15.947 23.192 1.00 0.00 O ATOM 0 HA SER A 7 26.596 18.274 23.561 1.00 0.00 H new ATOM 0 HB2 SER A 7 27.940 17.160 21.608 1.00 0.00 H new ATOM 0 HB3 SER A 7 29.191 16.903 22.807 1.00 0.00 H new ATOM 0 HG SER A 7 27.677 15.132 22.725 1.00 0.00 H new ATOM 102 N ILE A 8 28.081 19.608 25.483 1.00 0.00 N ATOM 103 CA ILE A 8 28.632 19.914 26.808 1.00 0.00 C ATOM 104 C ILE A 8 27.665 19.400 27.904 1.00 0.00 C ATOM 105 O ILE A 8 26.470 19.736 27.854 1.00 0.00 O ATOM 106 CB ILE A 8 28.910 21.432 26.914 1.00 0.00 C ATOM 107 CG1 ILE A 8 29.869 21.949 25.812 1.00 0.00 C ATOM 108 CG2 ILE A 8 29.471 21.820 28.291 1.00 0.00 C ATOM 109 CD1 ILE A 8 31.222 21.224 25.698 1.00 0.00 C ATOM 0 H ILE A 8 27.536 20.375 25.089 1.00 0.00 H new ATOM 0 HA ILE A 8 29.583 19.402 26.955 1.00 0.00 H new ATOM 0 HB ILE A 8 27.940 21.909 26.774 1.00 0.00 H new ATOM 0 HG12 ILE A 8 29.359 21.877 24.851 1.00 0.00 H new ATOM 0 HG13 ILE A 8 30.061 23.007 25.992 1.00 0.00 H new ATOM 0 HG21 ILE A 8 29.651 22.895 28.321 1.00 0.00 H new ATOM 0 HG22 ILE A 8 28.753 21.551 29.065 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.407 21.290 28.465 1.00 0.00 H new ATOM 0 HD11 ILE A 8 31.808 21.671 24.895 1.00 0.00 H new ATOM 0 HD12 ILE A 8 31.765 21.317 26.638 1.00 0.00 H new ATOM 0 HD13 ILE A 8 31.053 20.170 25.480 1.00 0.00 H new ATOM 121 N PRO A 9 28.149 18.646 28.916 1.00 0.00 N ATOM 122 CA PRO A 9 27.315 18.137 30.012 1.00 0.00 C ATOM 123 C PRO A 9 26.836 19.267 30.946 1.00 0.00 C ATOM 124 O PRO A 9 27.386 20.369 30.896 1.00 0.00 O ATOM 125 CB PRO A 9 28.196 17.125 30.753 1.00 0.00 C ATOM 126 CG PRO A 9 29.611 17.636 30.508 1.00 0.00 C ATOM 127 CD PRO A 9 29.528 18.207 29.096 1.00 0.00 C ATOM 0 HA PRO A 9 26.401 17.677 29.636 1.00 0.00 H new ATOM 0 HB2 PRO A 9 27.960 17.091 31.817 1.00 0.00 H new ATOM 0 HB3 PRO A 9 28.061 16.116 30.364 1.00 0.00 H new ATOM 0 HG2 PRO A 9 29.897 18.396 31.235 1.00 0.00 H new ATOM 0 HG3 PRO A 9 30.347 16.835 30.577 1.00 0.00 H new ATOM 0 HD2 PRO A 9 30.221 19.039 28.971 1.00 0.00 H new ATOM 0 HD3 PRO A 9 29.797 17.454 28.355 1.00 0.00 H new ATOM 135 N PRO A 10 25.820 19.043 31.803 1.00 0.00 N ATOM 136 CA PRO A 10 25.212 20.065 32.669 1.00 0.00 C ATOM 137 C PRO A 10 26.119 20.469 33.853 1.00 0.00 C ATOM 138 O PRO A 10 25.882 20.090 35.001 1.00 0.00 O ATOM 139 CB PRO A 10 23.855 19.478 33.085 1.00 0.00 C ATOM 140 CG PRO A 10 24.093 17.970 33.065 1.00 0.00 C ATOM 141 CD PRO A 10 25.073 17.795 31.910 1.00 0.00 C ATOM 0 HA PRO A 10 25.076 21.013 32.148 1.00 0.00 H new ATOM 0 HB2 PRO A 10 23.556 19.823 34.075 1.00 0.00 H new ATOM 0 HB3 PRO A 10 23.064 19.768 32.393 1.00 0.00 H new ATOM 0 HG2 PRO A 10 24.511 17.614 34.007 1.00 0.00 H new ATOM 0 HG3 PRO A 10 23.169 17.417 32.898 1.00 0.00 H new ATOM 0 HD2 PRO A 10 25.744 16.957 32.095 1.00 0.00 H new ATOM 0 HD3 PRO A 10 24.543 17.580 30.982 1.00 0.00 H new ATOM 149 N GLU A 11 27.166 21.250 33.577 1.00 0.00 N ATOM 150 CA GLU A 11 28.193 21.701 34.540 1.00 0.00 C ATOM 151 C GLU A 11 28.609 23.173 34.339 1.00 0.00 C ATOM 152 O GLU A 11 28.792 23.894 35.321 1.00 0.00 O ATOM 153 CB GLU A 11 29.440 20.804 34.399 1.00 0.00 C ATOM 154 CG GLU A 11 29.307 19.437 35.086 1.00 0.00 C ATOM 155 CD GLU A 11 29.537 19.546 36.601 1.00 0.00 C ATOM 156 OE1 GLU A 11 30.715 19.546 37.032 1.00 0.00 O ATOM 157 OE2 GLU A 11 28.551 19.658 37.375 1.00 0.00 O ATOM 0 H GLU A 11 27.335 21.605 32.636 1.00 0.00 H new ATOM 0 HA GLU A 11 27.756 21.624 35.536 1.00 0.00 H new ATOM 0 HB2 GLU A 11 29.645 20.648 33.340 1.00 0.00 H new ATOM 0 HB3 GLU A 11 30.300 21.327 34.817 1.00 0.00 H new ATOM 0 HG2 GLU A 11 28.315 19.028 34.896 1.00 0.00 H new ATOM 0 HG3 GLU A 11 30.027 18.741 34.656 1.00 0.00 H new ATOM 164 N PHE A 12 28.699 23.657 33.097 1.00 0.00 N ATOM 165 CA PHE A 12 28.979 25.066 32.783 1.00 0.00 C ATOM 166 C PHE A 12 27.685 25.901 32.806 1.00 0.00 C ATOM 167 O PHE A 12 27.673 27.060 33.228 1.00 0.00 O ATOM 168 CB PHE A 12 29.649 25.153 31.403 1.00 0.00 C ATOM 169 CG PHE A 12 30.991 24.450 31.275 1.00 0.00 C ATOM 170 CD1 PHE A 12 31.057 23.051 31.116 1.00 0.00 C ATOM 171 CD2 PHE A 12 32.182 25.198 31.264 1.00 0.00 C ATOM 172 CE1 PHE A 12 32.303 22.402 30.983 1.00 0.00 C ATOM 173 CE2 PHE A 12 33.424 24.558 31.116 1.00 0.00 C ATOM 174 CZ PHE A 12 33.488 23.161 30.974 1.00 0.00 C ATOM 0 H PHE A 12 28.578 23.075 32.268 1.00 0.00 H new ATOM 0 HA PHE A 12 29.651 25.472 33.539 1.00 0.00 H new ATOM 0 HB2 PHE A 12 28.968 24.734 30.662 1.00 0.00 H new ATOM 0 HB3 PHE A 12 29.785 26.205 31.152 1.00 0.00 H new ATOM 0 HD1 PHE A 12 30.146 22.471 31.096 1.00 0.00 H new ATOM 0 HD2 PHE A 12 32.142 26.272 31.370 1.00 0.00 H new ATOM 0 HE1 PHE A 12 32.347 21.327 30.888 1.00 0.00 H new ATOM 0 HE2 PHE A 12 34.333 25.141 31.111 1.00 0.00 H new ATOM 0 HZ PHE A 12 34.444 22.672 30.858 1.00 0.00 H new ATOM 184 N LEU A 13 26.580 25.291 32.378 1.00 0.00 N ATOM 185 CA LEU A 13 25.225 25.837 32.388 1.00 0.00 C ATOM 186 C LEU A 13 24.439 25.373 33.635 1.00 0.00 C ATOM 187 O LEU A 13 24.933 24.596 34.464 1.00 0.00 O ATOM 188 CB LEU A 13 24.524 25.411 31.078 1.00 0.00 C ATOM 189 CG LEU A 13 25.210 25.886 29.778 1.00 0.00 C ATOM 190 CD1 LEU A 13 24.381 25.448 28.567 1.00 0.00 C ATOM 191 CD2 LEU A 13 25.390 27.404 29.710 1.00 0.00 C ATOM 0 H LEU A 13 26.610 24.347 31.993 1.00 0.00 H new ATOM 0 HA LEU A 13 25.265 26.925 32.442 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.458 24.323 31.058 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.503 25.792 31.091 1.00 0.00 H new ATOM 0 HG LEU A 13 26.200 25.431 29.771 1.00 0.00 H new ATOM 0 HD11 LEU A 13 24.868 25.785 27.652 1.00 0.00 H new ATOM 0 HD12 LEU A 13 24.299 24.361 28.556 1.00 0.00 H new ATOM 0 HD13 LEU A 13 23.385 25.886 28.630 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.878 27.671 28.772 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.415 27.889 29.763 1.00 0.00 H new ATOM 0 HD23 LEU A 13 26.006 27.735 30.546 1.00 0.00 H new ATOM 203 N PHE A 14 23.212 25.879 33.777 1.00 0.00 N ATOM 204 CA PHE A 14 22.330 25.661 34.932 1.00 0.00 C ATOM 205 C PHE A 14 20.880 25.322 34.512 1.00 0.00 C ATOM 206 O PHE A 14 19.938 25.469 35.293 1.00 0.00 O ATOM 207 CB PHE A 14 22.426 26.906 35.836 1.00 0.00 C ATOM 208 CG PHE A 14 22.118 26.640 37.297 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.008 25.858 38.060 1.00 0.00 C ATOM 210 CD2 PHE A 14 20.970 27.186 37.906 1.00 0.00 C ATOM 211 CE1 PHE A 14 22.745 25.608 39.417 1.00 0.00 C ATOM 212 CE2 PHE A 14 20.717 26.949 39.269 1.00 0.00 C ATOM 213 CZ PHE A 14 21.600 26.155 40.022 1.00 0.00 C ATOM 0 H PHE A 14 22.787 26.474 33.066 1.00 0.00 H new ATOM 0 HA PHE A 14 22.657 24.785 35.492 1.00 0.00 H new ATOM 0 HB2 PHE A 14 23.431 27.321 35.758 1.00 0.00 H new ATOM 0 HB3 PHE A 14 21.738 27.665 35.464 1.00 0.00 H new ATOM 0 HD1 PHE A 14 23.895 25.449 37.600 1.00 0.00 H new ATOM 0 HD2 PHE A 14 20.285 27.786 37.326 1.00 0.00 H new ATOM 0 HE1 PHE A 14 23.422 24.996 39.995 1.00 0.00 H new ATOM 0 HE2 PHE A 14 19.843 27.377 39.738 1.00 0.00 H new ATOM 0 HZ PHE A 14 21.398 25.965 41.066 1.00 0.00 H new ATOM 223 N GLY A 15 20.690 24.890 33.258 1.00 0.00 N ATOM 224 CA GLY A 15 19.382 24.557 32.692 1.00 0.00 C ATOM 225 C GLY A 15 18.415 25.743 32.632 1.00 0.00 C ATOM 226 O GLY A 15 17.204 25.526 32.748 1.00 0.00 O ATOM 0 H GLY A 15 21.458 24.761 32.599 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.522 24.163 31.685 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.931 23.762 33.286 1.00 0.00 H new ATOM 230 N LYS A 16 18.935 26.974 32.495 1.00 0.00 N ATOM 231 CA LYS A 16 18.142 28.210 32.375 1.00 0.00 C ATOM 232 C LYS A 16 17.111 28.115 31.237 1.00 0.00 C ATOM 233 O LYS A 16 17.398 27.466 30.227 1.00 0.00 O ATOM 234 CB LYS A 16 19.073 29.412 32.131 1.00 0.00 C ATOM 235 CG LYS A 16 19.814 29.927 33.372 1.00 0.00 C ATOM 236 CD LYS A 16 18.843 30.489 34.422 1.00 0.00 C ATOM 237 CE LYS A 16 19.550 31.346 35.481 1.00 0.00 C ATOM 238 NZ LYS A 16 18.605 31.695 36.571 1.00 0.00 N ATOM 0 H LYS A 16 19.941 27.142 32.464 1.00 0.00 H new ATOM 0 HA LYS A 16 17.600 28.348 33.311 1.00 0.00 H new ATOM 0 HB2 LYS A 16 19.810 29.134 31.377 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.484 30.229 31.714 1.00 0.00 H new ATOM 0 HG2 LYS A 16 20.395 29.116 33.811 1.00 0.00 H new ATOM 0 HG3 LYS A 16 20.521 30.703 33.078 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.082 31.089 33.923 1.00 0.00 H new ATOM 0 HD3 LYS A 16 18.327 29.664 34.913 1.00 0.00 H new ATOM 0 HE2 LYS A 16 20.403 30.803 35.889 1.00 0.00 H new ATOM 0 HE3 LYS A 16 19.940 32.255 35.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 19.094 32.275 37.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.805 32.231 36.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 18.253 30.824 37.017 1.00 0.00 H new ATOM 252 N PRO A 17 15.935 28.758 31.381 1.00 0.00 N ATOM 253 CA PRO A 17 14.848 28.648 30.413 1.00 0.00 C ATOM 254 C PRO A 17 15.210 29.269 29.061 1.00 0.00 C ATOM 255 O PRO A 17 15.410 30.485 28.960 1.00 0.00 O ATOM 256 CB PRO A 17 13.640 29.333 31.070 1.00 0.00 C ATOM 257 CG PRO A 17 14.268 30.349 32.022 1.00 0.00 C ATOM 258 CD PRO A 17 15.548 29.645 32.473 1.00 0.00 C ATOM 0 HA PRO A 17 14.629 27.606 30.179 1.00 0.00 H new ATOM 0 HB2 PRO A 17 13.004 29.819 30.330 1.00 0.00 H new ATOM 0 HB3 PRO A 17 13.016 28.617 31.605 1.00 0.00 H new ATOM 0 HG2 PRO A 17 14.481 31.294 31.522 1.00 0.00 H new ATOM 0 HG3 PRO A 17 13.612 30.574 32.863 1.00 0.00 H new ATOM 0 HD2 PRO A 17 16.336 30.368 32.684 1.00 0.00 H new ATOM 0 HD3 PRO A 17 15.379 29.081 33.390 1.00 0.00 H new