USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 82 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -4.37! C(o=-4.4!,f=-4.9!) USER MOD Single : A 17 ASN : amide:sc= -9.41! C(o=-9.4!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 4.633 -0.784 0.499 1.00 0.00 N ATOM 138 CA GLU A 9 3.579 -0.836 1.497 1.00 0.00 C ATOM 139 C GLU A 9 2.208 -0.896 0.819 1.00 0.00 C ATOM 140 O GLU A 9 1.205 -1.197 1.465 1.00 0.00 O ATOM 141 CB GLU A 9 3.667 0.359 2.449 1.00 0.00 C ATOM 142 CG GLU A 9 2.421 1.240 2.341 1.00 0.00 C ATOM 143 CD GLU A 9 2.404 2.302 3.443 1.00 0.00 C ATOM 144 OE1 GLU A 9 1.789 3.363 3.198 1.00 0.00 O ATOM 145 OE2 GLU A 9 3.006 2.030 4.503 1.00 0.00 O ATOM 0 HA GLU A 9 3.710 -1.742 2.089 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.778 0.005 3.474 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.554 0.948 2.217 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.396 1.724 1.364 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.526 0.621 2.413 1.00 0.00 H new ATOM 153 N ASP A 10 2.210 -0.605 -0.474 1.00 0.00 N ATOM 154 CA ASP A 10 0.979 -0.623 -1.245 1.00 0.00 C ATOM 155 C ASP A 10 0.936 -1.892 -2.100 1.00 0.00 C ATOM 156 O ASP A 10 -0.105 -2.231 -2.660 1.00 0.00 O ATOM 157 CB ASP A 10 0.901 0.583 -2.185 1.00 0.00 C ATOM 158 CG ASP A 10 -0.115 1.652 -1.783 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.635 1.544 -0.650 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.350 2.555 -2.615 1.00 0.00 O ATOM 0 H ASP A 10 3.044 -0.356 -1.006 1.00 0.00 H new ATOM 0 HA ASP A 10 0.143 -0.592 -0.547 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.887 1.044 -2.242 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.656 0.229 -3.186 1.00 0.00 H new ATOM 166 N LYS A 11 2.078 -2.557 -2.171 1.00 0.00 N ATOM 167 CA LYS A 11 2.185 -3.782 -2.948 1.00 0.00 C ATOM 168 C LYS A 11 2.131 -4.985 -2.004 1.00 0.00 C ATOM 169 O LYS A 11 1.763 -6.084 -2.414 1.00 0.00 O ATOM 170 CB LYS A 11 3.432 -3.749 -3.832 1.00 0.00 C ATOM 171 CG LYS A 11 3.866 -2.309 -4.115 1.00 0.00 C ATOM 172 CD LYS A 11 3.256 -1.799 -5.421 1.00 0.00 C ATOM 173 CE LYS A 11 3.491 -0.297 -5.587 1.00 0.00 C ATOM 174 NZ LYS A 11 4.287 -0.027 -6.805 1.00 0.00 N ATOM 0 H LYS A 11 2.939 -2.272 -1.704 1.00 0.00 H new ATOM 0 HA LYS A 11 1.341 -3.875 -3.632 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.243 -4.288 -3.342 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.230 -4.263 -4.772 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.560 -1.665 -3.291 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.953 -2.258 -4.173 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.693 -2.334 -6.264 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.186 -2.007 -5.432 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.534 0.222 -5.649 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.010 0.094 -4.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.437 0.998 -6.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.207 -0.506 -6.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.777 -0.383 -7.639 1.00 0.00 H new ATOM 188 N ILE A 12 2.505 -4.736 -0.757 1.00 0.00 N ATOM 189 CA ILE A 12 2.505 -5.785 0.248 1.00 0.00 C ATOM 190 C ILE A 12 1.189 -5.739 1.027 1.00 0.00 C ATOM 191 O ILE A 12 0.829 -6.701 1.704 1.00 0.00 O ATOM 192 CB ILE A 12 3.747 -5.678 1.134 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.764 -4.350 1.898 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.024 -5.886 0.318 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.786 -4.382 3.073 1.00 0.00 C ATOM 0 H ILE A 12 2.810 -3.823 -0.420 1.00 0.00 H new ATOM 0 HA ILE A 12 2.562 -6.765 -0.225 1.00 0.00 H new ATOM 0 HB ILE A 12 3.706 -6.476 1.876 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.771 -4.149 2.264 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.502 -3.535 1.224 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.892 -5.805 0.973 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.006 -6.875 -0.140 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.085 -5.127 -0.462 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.817 -3.428 3.599 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.777 -4.559 2.702 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.066 -5.183 3.758 1.00 0.00 H new ATOM 207 N LEU A 13 0.503 -4.611 0.903 1.00 0.00 N ATOM 208 CA LEU A 13 -0.766 -4.428 1.585 1.00 0.00 C ATOM 209 C LEU A 13 -1.904 -4.878 0.668 1.00 0.00 C ATOM 210 O LEU A 13 -2.696 -5.745 1.034 1.00 0.00 O ATOM 211 CB LEU A 13 -0.906 -2.986 2.077 1.00 0.00 C ATOM 212 CG LEU A 13 -0.039 -2.599 3.277 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.330 -1.165 3.724 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.206 -3.601 4.421 1.00 0.00 C ATOM 0 H LEU A 13 0.803 -3.815 0.340 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.812 -5.052 2.478 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.667 -2.316 1.251 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.950 -2.812 2.337 1.00 0.00 H new ATOM 0 HG LEU A 13 1.006 -2.634 2.968 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.299 -0.915 4.578 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.118 -0.478 2.904 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.379 -1.078 4.008 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.421 -3.302 5.261 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.249 -3.622 4.737 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.091 -4.593 4.082 1.00 0.00 H new ATOM 226 N VAL A 14 -1.951 -4.268 -0.507 1.00 0.00 N ATOM 227 CA VAL A 14 -2.979 -4.595 -1.479 1.00 0.00 C ATOM 228 C VAL A 14 -3.220 -6.106 -1.471 1.00 0.00 C ATOM 229 O VAL A 14 -4.296 -6.568 -1.849 1.00 0.00 O ATOM 230 CB VAL A 14 -2.585 -4.061 -2.859 1.00 0.00 C ATOM 231 CG1 VAL A 14 -3.172 -4.929 -3.972 1.00 0.00 C ATOM 232 CG2 VAL A 14 -3.006 -2.599 -3.021 1.00 0.00 C ATOM 0 H VAL A 14 -1.293 -3.549 -0.808 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.920 -4.113 -1.215 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.499 -4.107 -2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.877 -4.527 -4.941 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.799 -5.949 -3.873 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.259 -4.931 -3.896 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.715 -2.244 -4.009 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.087 -2.517 -2.910 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.516 -1.993 -2.259 1.00 0.00 H new ATOM 242 N GLN A 15 -2.203 -6.834 -1.037 1.00 0.00 N ATOM 243 CA GLN A 15 -2.291 -8.283 -0.974 1.00 0.00 C ATOM 244 C GLN A 15 -3.125 -8.711 0.234 1.00 0.00 C ATOM 245 O GLN A 15 -4.126 -9.411 0.086 1.00 0.00 O ATOM 246 CB GLN A 15 -0.899 -8.915 -0.932 1.00 0.00 C ATOM 247 CG GLN A 15 0.187 -7.871 -1.200 1.00 0.00 C ATOM 248 CD GLN A 15 1.501 -8.539 -1.612 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.915 -8.497 -2.758 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.129 -9.157 -0.615 1.00 0.00 N ATOM 0 H GLN A 15 -1.312 -6.447 -0.725 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.787 -8.638 -1.877 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.734 -9.374 0.043 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.835 -9.710 -1.674 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.142 -7.192 -1.987 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.346 -7.269 -0.306 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.726 -9.153 0.322 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.014 -9.634 -0.788 1.00 0.00 H new ATOM 259 N ALA A 16 -2.682 -8.275 1.406 1.00 0.00 N ATOM 260 CA ALA A 16 -3.375 -8.605 2.638 1.00 0.00 C ATOM 261 C ALA A 16 -4.612 -7.714 2.778 1.00 0.00 C ATOM 262 O ALA A 16 -5.438 -7.928 3.662 1.00 0.00 O ATOM 263 CB ALA A 16 -2.414 -8.459 3.819 1.00 0.00 C ATOM 0 H ALA A 16 -1.851 -7.696 1.526 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.716 -9.640 2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.934 -8.707 4.744 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.569 -9.134 3.686 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.053 -7.432 3.870 1.00 0.00 H new ATOM 269 N ASN A 17 -4.697 -6.732 1.891 1.00 0.00 N ATOM 270 CA ASN A 17 -5.818 -5.808 1.905 1.00 0.00 C ATOM 271 C ASN A 17 -6.896 -6.305 0.940 1.00 0.00 C ATOM 272 O ASN A 17 -8.085 -6.082 1.164 1.00 0.00 O ATOM 273 CB ASN A 17 -5.385 -4.411 1.450 1.00 0.00 C ATOM 274 CG ASN A 17 -4.456 -3.763 2.479 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.687 -2.665 2.956 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.398 -4.504 2.794 1.00 0.00 N ATOM 0 H ASN A 17 -4.008 -6.557 1.159 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.198 -5.755 2.925 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.877 -4.479 0.488 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.264 -3.784 1.303 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.719 -4.161 3.473 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.265 -5.416 2.356 1.00 0.00 H new ATOM 283 N GLU A 18 -6.442 -6.971 -0.112 1.00 0.00 N ATOM 284 CA GLU A 18 -7.354 -7.502 -1.111 1.00 0.00 C ATOM 285 C GLU A 18 -7.521 -6.505 -2.260 1.00 0.00 C ATOM 286 O GLU A 18 -8.157 -6.814 -3.267 1.00 0.00 O ATOM 287 CB GLU A 18 -8.706 -7.854 -0.488 1.00 0.00 C ATOM 288 CG GLU A 18 -9.757 -6.795 -0.827 1.00 0.00 C ATOM 289 CD GLU A 18 -11.111 -7.150 -0.212 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.606 -6.326 0.589 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.623 -8.240 -0.554 1.00 0.00 O ATOM 0 H GLU A 18 -5.455 -7.155 -0.294 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.927 -8.421 -1.513 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.035 -8.828 -0.851 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.602 -7.935 0.594 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.430 -5.822 -0.459 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.856 -6.709 -1.909 1.00 0.00 H new