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 34:sc= 0.123 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 91 N SER A 7 26.350 16.165 23.282 1.00 0.00 N ATOM 92 CA SER A 7 25.750 15.629 24.516 1.00 0.00 C ATOM 93 C SER A 7 26.593 15.983 25.748 1.00 0.00 C ATOM 94 O SER A 7 27.146 15.111 26.429 1.00 0.00 O ATOM 95 CB SER A 7 25.512 14.121 24.392 1.00 0.00 C ATOM 96 OG SER A 7 24.682 13.862 23.272 1.00 0.00 O ATOM 0 HA SER A 7 24.778 16.102 24.656 1.00 0.00 H new ATOM 0 HB2 SER A 7 26.463 13.600 24.281 1.00 0.00 H new ATOM 0 HB3 SER A 7 25.044 13.740 25.300 1.00 0.00 H new ATOM 0 HG SER A 7 24.875 14.513 22.565 1.00 0.00 H new ATOM 102 N ILE A 8 26.772 17.287 25.967 1.00 0.00 N ATOM 103 CA ILE A 8 27.564 17.867 27.058 1.00 0.00 C ATOM 104 C ILE A 8 26.647 18.105 28.278 1.00 0.00 C ATOM 105 O ILE A 8 25.598 18.744 28.112 1.00 0.00 O ATOM 106 CB ILE A 8 28.255 19.170 26.576 1.00 0.00 C ATOM 107 CG1 ILE A 8 29.157 18.866 25.355 1.00 0.00 C ATOM 108 CG2 ILE A 8 29.077 19.806 27.709 1.00 0.00 C ATOM 109 CD1 ILE A 8 30.026 20.031 24.860 1.00 0.00 C ATOM 0 H ILE A 8 26.354 17.998 25.367 1.00 0.00 H new ATOM 0 HA ILE A 8 28.354 17.180 27.361 1.00 0.00 H new ATOM 0 HB ILE A 8 27.486 19.883 26.280 1.00 0.00 H new ATOM 0 HG12 ILE A 8 29.811 18.032 25.609 1.00 0.00 H new ATOM 0 HG13 ILE A 8 28.523 18.535 24.532 1.00 0.00 H new ATOM 0 HG21 ILE A 8 29.552 20.718 27.347 1.00 0.00 H new ATOM 0 HG22 ILE A 8 28.420 20.047 28.545 1.00 0.00 H new ATOM 0 HG23 ILE A 8 29.843 19.105 28.040 1.00 0.00 H new ATOM 0 HD11 ILE A 8 30.616 19.706 24.003 1.00 0.00 H new ATOM 0 HD12 ILE A 8 29.386 20.863 24.566 1.00 0.00 H new ATOM 0 HD13 ILE A 8 30.694 20.352 25.659 1.00 0.00 H new ATOM 121 N PRO A 9 27.010 17.621 29.485 1.00 0.00 N ATOM 122 CA PRO A 9 26.228 17.800 30.715 1.00 0.00 C ATOM 123 C PRO A 9 26.254 19.257 31.220 1.00 0.00 C ATOM 124 O PRO A 9 27.128 20.019 30.802 1.00 0.00 O ATOM 125 CB PRO A 9 26.879 16.848 31.725 1.00 0.00 C ATOM 126 CG PRO A 9 28.338 16.801 31.287 1.00 0.00 C ATOM 127 CD PRO A 9 28.232 16.877 29.769 1.00 0.00 C ATOM 0 HA PRO A 9 25.172 17.581 30.554 1.00 0.00 H new ATOM 0 HB2 PRO A 9 26.779 17.217 32.746 1.00 0.00 H new ATOM 0 HB3 PRO A 9 26.420 15.860 31.697 1.00 0.00 H new ATOM 0 HG2 PRO A 9 28.911 17.634 31.696 1.00 0.00 H new ATOM 0 HG3 PRO A 9 28.830 15.885 31.614 1.00 0.00 H new ATOM 0 HD2 PRO A 9 29.101 17.378 29.342 1.00 0.00 H new ATOM 0 HD3 PRO A 9 28.192 15.880 29.331 1.00 0.00 H new ATOM 135 N PRO A 10 25.355 19.665 32.140 1.00 0.00 N ATOM 136 CA PRO A 10 25.276 21.036 32.665 1.00 0.00 C ATOM 137 C PRO A 10 26.508 21.413 33.509 1.00 0.00 C ATOM 138 O PRO A 10 26.596 21.076 34.697 1.00 0.00 O ATOM 139 CB PRO A 10 23.964 21.096 33.456 1.00 0.00 C ATOM 140 CG PRO A 10 23.743 19.652 33.900 1.00 0.00 C ATOM 141 CD PRO A 10 24.291 18.849 32.722 1.00 0.00 C ATOM 0 HA PRO A 10 25.278 21.773 31.862 1.00 0.00 H new ATOM 0 HB2 PRO A 10 24.041 21.770 34.309 1.00 0.00 H new ATOM 0 HB3 PRO A 10 23.141 21.456 32.839 1.00 0.00 H new ATOM 0 HG2 PRO A 10 24.274 19.427 34.825 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.689 19.440 34.078 1.00 0.00 H new ATOM 0 HD2 PRO A 10 24.675 17.884 33.052 1.00 0.00 H new ATOM 0 HD3 PRO A 10 23.509 18.647 31.990 1.00 0.00 H new ATOM 149 N GLU A 11 27.487 22.067 32.874 1.00 0.00 N ATOM 150 CA GLU A 11 28.771 22.454 33.481 1.00 0.00 C ATOM 151 C GLU A 11 29.513 23.542 32.673 1.00 0.00 C ATOM 152 O GLU A 11 30.067 24.488 33.241 1.00 0.00 O ATOM 153 CB GLU A 11 29.652 21.191 33.629 1.00 0.00 C ATOM 154 CG GLU A 11 30.613 21.250 34.828 1.00 0.00 C ATOM 155 CD GLU A 11 31.796 22.195 34.615 1.00 0.00 C ATOM 156 OE1 GLU A 11 32.491 22.073 33.583 1.00 0.00 O ATOM 157 OE2 GLU A 11 32.087 23.021 35.522 1.00 0.00 O ATOM 0 H GLU A 11 27.409 22.351 31.897 1.00 0.00 H new ATOM 0 HA GLU A 11 28.564 22.891 34.458 1.00 0.00 H new ATOM 0 HB2 GLU A 11 29.007 20.318 33.733 1.00 0.00 H new ATOM 0 HB3 GLU A 11 30.231 21.053 32.716 1.00 0.00 H new ATOM 0 HG2 GLU A 11 30.060 21.567 35.712 1.00 0.00 H new ATOM 0 HG3 GLU A 11 30.991 20.248 35.031 1.00 0.00 H new ATOM 164 N PHE A 12 29.528 23.434 31.341 1.00 0.00 N ATOM 165 CA PHE A 12 30.159 24.385 30.411 1.00 0.00 C ATOM 166 C PHE A 12 29.243 25.576 30.059 1.00 0.00 C ATOM 167 O PHE A 12 29.735 26.616 29.609 1.00 0.00 O ATOM 168 CB PHE A 12 30.575 23.632 29.133 1.00 0.00 C ATOM 169 CG PHE A 12 31.656 22.575 29.325 1.00 0.00 C ATOM 170 CD1 PHE A 12 31.323 21.286 29.787 1.00 0.00 C ATOM 171 CD2 PHE A 12 32.997 22.867 29.006 1.00 0.00 C ATOM 172 CE1 PHE A 12 32.316 20.300 29.924 1.00 0.00 C ATOM 173 CE2 PHE A 12 33.990 21.877 29.136 1.00 0.00 C ATOM 174 CZ PHE A 12 33.650 20.594 29.596 1.00 0.00 C ATOM 0 H PHE A 12 29.084 22.652 30.859 1.00 0.00 H new ATOM 0 HA PHE A 12 31.033 24.807 30.906 1.00 0.00 H new ATOM 0 HB2 PHE A 12 29.692 23.153 28.709 1.00 0.00 H new ATOM 0 HB3 PHE A 12 30.926 24.359 28.400 1.00 0.00 H new ATOM 0 HD1 PHE A 12 30.298 21.054 30.037 1.00 0.00 H new ATOM 0 HD2 PHE A 12 33.265 23.855 28.660 1.00 0.00 H new ATOM 0 HE1 PHE A 12 32.053 19.316 30.282 1.00 0.00 H new ATOM 0 HE2 PHE A 12 35.015 22.105 28.882 1.00 0.00 H new ATOM 0 HZ PHE A 12 34.412 19.836 29.697 1.00 0.00 H new ATOM 184 N LEU A 13 27.934 25.432 30.298 1.00 0.00 N ATOM 185 CA LEU A 13 26.853 26.389 30.020 1.00 0.00 C ATOM 186 C LEU A 13 26.029 26.665 31.302 1.00 0.00 C ATOM 187 O LEU A 13 26.357 26.157 32.383 1.00 0.00 O ATOM 188 CB LEU A 13 25.976 25.812 28.883 1.00 0.00 C ATOM 189 CG LEU A 13 26.715 25.502 27.565 1.00 0.00 C ATOM 190 CD1 LEU A 13 25.784 24.779 26.598 1.00 0.00 C ATOM 191 CD2 LEU A 13 27.223 26.769 26.874 1.00 0.00 C ATOM 0 H LEU A 13 27.574 24.578 30.724 1.00 0.00 H new ATOM 0 HA LEU A 13 27.265 27.346 29.701 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.506 24.895 29.240 1.00 0.00 H new ATOM 0 HB3 LEU A 13 25.174 26.520 28.672 1.00 0.00 H new ATOM 0 HG LEU A 13 27.569 24.877 27.826 1.00 0.00 H new ATOM 0 HD11 LEU A 13 26.317 24.565 25.671 1.00 0.00 H new ATOM 0 HD12 LEU A 13 25.448 23.844 27.047 1.00 0.00 H new ATOM 0 HD13 LEU A 13 24.921 25.410 26.384 1.00 0.00 H new ATOM 0 HD21 LEU A 13 27.736 26.499 25.951 1.00 0.00 H new ATOM 0 HD22 LEU A 13 26.380 27.421 26.644 1.00 0.00 H new ATOM 0 HD23 LEU A 13 27.915 27.291 27.535 1.00 0.00 H new ATOM 203 N PHE A 14 25.002 27.519 31.214 1.00 0.00 N ATOM 204 CA PHE A 14 24.181 27.964 32.355 1.00 0.00 C ATOM 205 C PHE A 14 22.675 27.973 32.022 1.00 0.00 C ATOM 206 O PHE A 14 21.973 28.987 32.121 1.00 0.00 O ATOM 207 CB PHE A 14 24.718 29.306 32.881 1.00 0.00 C ATOM 208 CG PHE A 14 24.534 29.500 34.373 1.00 0.00 C ATOM 209 CD1 PHE A 14 25.362 28.798 35.270 1.00 0.00 C ATOM 210 CD2 PHE A 14 23.559 30.385 34.869 1.00 0.00 C ATOM 211 CE1 PHE A 14 25.217 28.979 36.657 1.00 0.00 C ATOM 212 CE2 PHE A 14 23.414 30.568 36.257 1.00 0.00 C ATOM 213 CZ PHE A 14 24.246 29.867 37.151 1.00 0.00 C ATOM 0 H PHE A 14 24.709 27.931 30.328 1.00 0.00 H new ATOM 0 HA PHE A 14 24.269 27.242 33.167 1.00 0.00 H new ATOM 0 HB2 PHE A 14 25.779 29.379 32.643 1.00 0.00 H new ATOM 0 HB3 PHE A 14 24.216 30.118 32.355 1.00 0.00 H new ATOM 0 HD1 PHE A 14 26.111 28.118 34.891 1.00 0.00 H new ATOM 0 HD2 PHE A 14 22.921 30.924 34.184 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.851 28.436 37.342 1.00 0.00 H new ATOM 0 HE2 PHE A 14 22.664 31.246 36.637 1.00 0.00 H new ATOM 0 HZ PHE A 14 24.138 30.012 38.216 1.00 0.00 H new ATOM 223 N GLY A 15 22.190 26.828 31.533 1.00 0.00 N ATOM 224 CA GLY A 15 20.799 26.633 31.118 1.00 0.00 C ATOM 225 C GLY A 15 20.416 27.484 29.907 1.00 0.00 C ATOM 226 O GLY A 15 19.377 28.144 29.931 1.00 0.00 O ATOM 0 H GLY A 15 22.765 25.994 31.412 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.639 25.581 30.882 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.139 26.876 31.951 1.00 0.00 H new ATOM 230 N LYS A 16 21.283 27.552 28.885 1.00 0.00 N ATOM 231 CA LYS A 16 21.063 28.370 27.675 1.00 0.00 C ATOM 232 C LYS A 16 19.789 27.959 26.910 1.00 0.00 C ATOM 233 O LYS A 16 19.395 26.790 26.999 1.00 0.00 O ATOM 234 CB LYS A 16 22.336 28.384 26.804 1.00 0.00 C ATOM 235 CG LYS A 16 22.754 27.079 26.105 1.00 0.00 C ATOM 236 CD LYS A 16 22.045 26.765 24.776 1.00 0.00 C ATOM 237 CE LYS A 16 22.790 25.625 24.062 1.00 0.00 C ATOM 238 NZ LYS A 16 22.411 25.517 22.632 1.00 0.00 N ATOM 0 H LYS A 16 22.164 27.038 28.872 1.00 0.00 H new ATOM 0 HA LYS A 16 20.875 29.399 27.981 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.205 29.146 26.036 1.00 0.00 H new ATOM 0 HB3 LYS A 16 23.166 28.705 27.433 1.00 0.00 H new ATOM 0 HG2 LYS A 16 23.828 27.118 25.920 1.00 0.00 H new ATOM 0 HG3 LYS A 16 22.578 26.251 26.791 1.00 0.00 H new ATOM 0 HD2 LYS A 16 21.010 26.479 24.961 1.00 0.00 H new ATOM 0 HD3 LYS A 16 22.022 27.653 24.144 1.00 0.00 H new ATOM 0 HE2 LYS A 16 23.865 25.791 24.140 1.00 0.00 H new ATOM 0 HE3 LYS A 16 22.576 24.682 24.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 22.938 24.736 22.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 21.390 25.333 22.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 22.639 26.407 22.144 1.00 0.00 H new ATOM 252 N PRO A 17 19.149 28.871 26.147 1.00 0.00 N ATOM 253 CA PRO A 17 17.919 28.576 25.415 1.00 0.00 C ATOM 254 C PRO A 17 18.194 27.630 24.238 1.00 0.00 C ATOM 255 O PRO A 17 18.689 28.040 23.183 1.00 0.00 O ATOM 256 CB PRO A 17 17.354 29.935 24.986 1.00 0.00 C ATOM 257 CG PRO A 17 18.592 30.822 24.882 1.00 0.00 C ATOM 258 CD PRO A 17 19.510 30.275 25.974 1.00 0.00 C ATOM 0 HA PRO A 17 17.188 28.047 26.027 1.00 0.00 H new ATOM 0 HB2 PRO A 17 16.828 29.868 24.034 1.00 0.00 H new ATOM 0 HB3 PRO A 17 16.643 30.322 25.716 1.00 0.00 H new ATOM 0 HG2 PRO A 17 19.054 30.754 23.897 1.00 0.00 H new ATOM 0 HG3 PRO A 17 18.350 31.872 25.049 1.00 0.00 H new ATOM 0 HD2 PRO A 17 20.557 30.375 25.688 1.00 0.00 H new ATOM 0 HD3 PRO A 17 19.380 30.828 26.904 1.00 0.00 H new