USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 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= -3.73! C(o=-3.7!,f=-4.3!) USER MOD Single : A 17 ASN :FLIP amide:sc= -5.41! C(o=-8.5!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 4.721 -0.795 0.698 1.00 0.00 N ATOM 138 CA GLU A 9 3.683 -0.925 1.708 1.00 0.00 C ATOM 139 C GLU A 9 2.302 -0.948 1.050 1.00 0.00 C ATOM 140 O GLU A 9 1.329 -1.391 1.658 1.00 0.00 O ATOM 141 CB GLU A 9 3.779 0.201 2.740 1.00 0.00 C ATOM 142 CG GLU A 9 2.460 0.971 2.838 1.00 0.00 C ATOM 143 CD GLU A 9 2.484 1.949 4.013 1.00 0.00 C ATOM 144 OE1 GLU A 9 2.955 1.530 5.092 1.00 0.00 O ATOM 145 OE2 GLU A 9 2.027 3.095 3.806 1.00 0.00 O ATOM 0 HA GLU A 9 3.830 -1.869 2.233 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.034 -0.215 3.715 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.583 0.884 2.465 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.282 1.515 1.910 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.634 0.271 2.960 1.00 0.00 H new ATOM 153 N ASP A 10 2.261 -0.466 -0.183 1.00 0.00 N ATOM 154 CA ASP A 10 1.014 -0.427 -0.930 1.00 0.00 C ATOM 155 C ASP A 10 0.951 -1.630 -1.872 1.00 0.00 C ATOM 156 O ASP A 10 -0.089 -1.900 -2.471 1.00 0.00 O ATOM 157 CB ASP A 10 0.921 0.844 -1.778 1.00 0.00 C ATOM 158 CG ASP A 10 -0.290 1.731 -1.480 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.527 2.656 -2.287 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.953 1.463 -0.455 1.00 0.00 O ATOM 0 H ASP A 10 3.070 -0.099 -0.684 1.00 0.00 H new ATOM 0 HA ASP A 10 0.191 -0.445 -0.215 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.828 1.430 -1.628 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.895 0.560 -2.830 1.00 0.00 H new ATOM 166 N LYS A 11 2.078 -2.320 -1.976 1.00 0.00 N ATOM 167 CA LYS A 11 2.164 -3.488 -2.835 1.00 0.00 C ATOM 168 C LYS A 11 2.114 -4.754 -1.977 1.00 0.00 C ATOM 169 O LYS A 11 1.722 -5.817 -2.454 1.00 0.00 O ATOM 170 CB LYS A 11 3.400 -3.403 -3.732 1.00 0.00 C ATOM 171 CG LYS A 11 3.816 -1.948 -3.956 1.00 0.00 C ATOM 172 CD LYS A 11 3.143 -1.369 -5.202 1.00 0.00 C ATOM 173 CE LYS A 11 3.271 0.154 -5.237 1.00 0.00 C ATOM 174 NZ LYS A 11 4.649 0.551 -5.608 1.00 0.00 N ATOM 0 H LYS A 11 2.939 -2.092 -1.479 1.00 0.00 H new ATOM 0 HA LYS A 11 1.309 -3.527 -3.510 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.223 -3.954 -3.277 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.191 -3.877 -4.691 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.548 -1.352 -3.084 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.899 -1.888 -4.063 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.597 -1.796 -6.096 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.090 -1.649 -5.214 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.562 0.568 -5.954 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.017 0.569 -4.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.718 1.589 -5.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.320 0.172 -4.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.878 0.172 -6.549 1.00 0.00 H new ATOM 188 N ILE A 12 2.515 -4.596 -0.724 1.00 0.00 N ATOM 189 CA ILE A 12 2.521 -5.712 0.206 1.00 0.00 C ATOM 190 C ILE A 12 1.207 -5.723 0.990 1.00 0.00 C ATOM 191 O ILE A 12 0.851 -6.732 1.598 1.00 0.00 O ATOM 192 CB ILE A 12 3.766 -5.664 1.094 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.795 -4.383 1.930 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.039 -5.836 0.261 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.825 -4.477 3.109 1.00 0.00 C ATOM 0 H ILE A 12 2.838 -3.712 -0.331 1.00 0.00 H new ATOM 0 HA ILE A 12 2.580 -6.657 -0.334 1.00 0.00 H new ATOM 0 HB ILE A 12 3.722 -6.501 1.791 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.806 -4.208 2.299 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.532 -3.530 1.305 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.910 -5.798 0.915 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.011 -6.798 -0.251 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.103 -5.035 -0.475 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.865 -3.554 3.687 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.812 -4.628 2.736 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.106 -5.316 3.745 1.00 0.00 H new ATOM 207 N LEU A 13 0.522 -4.590 0.952 1.00 0.00 N ATOM 208 CA LEU A 13 -0.745 -4.456 1.652 1.00 0.00 C ATOM 209 C LEU A 13 -1.885 -4.860 0.714 1.00 0.00 C ATOM 210 O LEU A 13 -2.664 -5.757 1.029 1.00 0.00 O ATOM 211 CB LEU A 13 -0.891 -3.047 2.230 1.00 0.00 C ATOM 212 CG LEU A 13 -0.039 -2.736 3.461 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.328 -1.328 3.986 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.228 -3.800 4.543 1.00 0.00 C ATOM 0 H LEU A 13 0.820 -3.755 0.447 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.782 -5.130 2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.642 -2.328 1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.938 -2.888 2.488 1.00 0.00 H new ATOM 0 HG LEU A 13 1.010 -2.761 3.165 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.291 -1.132 4.862 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.101 -0.597 3.210 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.380 -1.251 4.261 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.389 -3.554 5.407 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.275 -3.832 4.843 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.067 -4.773 4.151 1.00 0.00 H new ATOM 226 N VAL A 14 -1.946 -4.175 -0.419 1.00 0.00 N ATOM 227 CA VAL A 14 -2.978 -4.449 -1.403 1.00 0.00 C ATOM 228 C VAL A 14 -3.213 -5.958 -1.483 1.00 0.00 C ATOM 229 O VAL A 14 -4.290 -6.403 -1.876 1.00 0.00 O ATOM 230 CB VAL A 14 -2.595 -3.832 -2.750 1.00 0.00 C ATOM 231 CG1 VAL A 14 -3.199 -4.625 -3.910 1.00 0.00 C ATOM 232 CG2 VAL A 14 -3.008 -2.361 -2.817 1.00 0.00 C ATOM 0 H VAL A 14 -1.297 -3.431 -0.677 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.920 -3.988 -1.106 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.510 -3.880 -2.842 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.911 -4.164 -4.855 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.832 -5.651 -3.880 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.286 -4.626 -3.823 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.724 -1.947 -3.785 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.088 -2.280 -2.690 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.507 -1.806 -2.024 1.00 0.00 H new ATOM 242 N GLN A 15 -2.186 -6.705 -1.104 1.00 0.00 N ATOM 243 CA GLN A 15 -2.267 -8.157 -1.127 1.00 0.00 C ATOM 244 C GLN A 15 -3.100 -8.660 0.053 1.00 0.00 C ATOM 245 O GLN A 15 -4.093 -9.363 -0.138 1.00 0.00 O ATOM 246 CB GLN A 15 -0.871 -8.783 -1.119 1.00 0.00 C ATOM 247 CG GLN A 15 0.207 -7.726 -1.368 1.00 0.00 C ATOM 248 CD GLN A 15 1.504 -8.371 -1.857 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.963 -8.140 -2.964 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.067 -9.189 -0.974 1.00 0.00 N ATOM 0 H GLN A 15 -1.294 -6.333 -0.779 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.760 -8.460 -2.050 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.693 -9.270 -0.160 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.811 -9.556 -1.885 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.147 -7.007 -2.107 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.396 -7.171 -0.449 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.629 -9.337 -0.065 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.937 -9.669 -1.205 1.00 0.00 H new ATOM 259 N ALA A 16 -2.668 -8.283 1.247 1.00 0.00 N ATOM 260 CA ALA A 16 -3.362 -8.688 2.457 1.00 0.00 C ATOM 261 C ALA A 16 -4.619 -7.833 2.629 1.00 0.00 C ATOM 262 O ALA A 16 -5.449 -8.110 3.495 1.00 0.00 O ATOM 263 CB ALA A 16 -2.413 -8.576 3.652 1.00 0.00 C ATOM 0 H ALA A 16 -1.845 -7.701 1.402 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.678 -9.729 2.388 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.934 -8.880 4.560 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.551 -9.224 3.494 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.077 -7.544 3.754 1.00 0.00 H new ATOM 269 N ASN A 17 -4.722 -6.813 1.790 1.00 0.00 N ATOM 270 CA ASN A 17 -5.865 -5.917 1.839 1.00 0.00 C ATOM 271 C ASN A 17 -6.929 -6.400 0.850 1.00 0.00 C ATOM 272 O ASN A 17 -8.123 -6.219 1.082 1.00 0.00 O ATOM 273 CB ASN A 17 -5.465 -4.494 1.444 1.00 0.00 C ATOM 274 CG ASN A 17 -4.551 -3.868 2.500 1.00 0.00 C ATOM 275 OD1 ASN A 17 -3.472 -4.595 2.780 1.00 0.00 O flip ATOM 276 ND2 ASN A 17 -4.807 -2.797 3.025 1.00 0.00 N flip ATOM 0 H ASN A 17 -4.033 -6.587 1.073 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.249 -5.915 2.859 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.956 -4.510 0.480 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.359 -3.882 1.322 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.653 -2.290 2.764 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.175 -2.408 3.725 1.00 0.00 H new ATOM 283 N GLU A 18 -6.457 -7.006 -0.228 1.00 0.00 N ATOM 284 CA GLU A 18 -7.353 -7.516 -1.252 1.00 0.00 C ATOM 285 C GLU A 18 -7.553 -6.472 -2.352 1.00 0.00 C ATOM 286 O GLU A 18 -8.180 -6.752 -3.373 1.00 0.00 O ATOM 287 CB GLU A 18 -8.692 -7.939 -0.647 1.00 0.00 C ATOM 288 CG GLU A 18 -9.777 -6.901 -0.937 1.00 0.00 C ATOM 289 CD GLU A 18 -11.118 -7.323 -0.334 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.236 -8.521 0.001 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.995 -6.441 -0.221 1.00 0.00 O ATOM 0 H GLU A 18 -5.466 -7.156 -0.415 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.897 -8.400 -1.698 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.990 -8.905 -1.054 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.584 -8.067 0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.479 -5.935 -0.529 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.883 -6.773 -2.014 1.00 0.00 H new