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= -3.68! C(o=-3.7!,f=-3.8!) USER MOD Single : A 17 ASN :FLIP amide:sc= -5.89! C(o=-9.3!,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 5.254 -1.124 0.760 1.00 0.00 N ATOM 138 CA GLU A 9 4.268 -1.416 1.787 1.00 0.00 C ATOM 139 C GLU A 9 2.856 -1.347 1.203 1.00 0.00 C ATOM 140 O GLU A 9 1.887 -1.706 1.869 1.00 0.00 O ATOM 141 CB GLU A 9 4.416 -0.465 2.976 1.00 0.00 C ATOM 142 CG GLU A 9 5.723 0.326 2.886 1.00 0.00 C ATOM 143 CD GLU A 9 6.101 0.919 4.245 1.00 0.00 C ATOM 144 OE1 GLU A 9 7.244 1.412 4.351 1.00 0.00 O ATOM 145 OE2 GLU A 9 5.238 0.864 5.148 1.00 0.00 O ATOM 0 HA GLU A 9 4.441 -2.429 2.150 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.571 0.223 3.003 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.394 -1.033 3.906 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.523 -0.326 2.535 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.618 1.126 2.153 1.00 0.00 H new ATOM 153 N ASP A 10 2.785 -0.883 -0.037 1.00 0.00 N ATOM 154 CA ASP A 10 1.507 -0.763 -0.718 1.00 0.00 C ATOM 155 C ASP A 10 1.322 -1.956 -1.659 1.00 0.00 C ATOM 156 O ASP A 10 0.205 -2.245 -2.088 1.00 0.00 O ATOM 157 CB ASP A 10 1.448 0.515 -1.557 1.00 0.00 C ATOM 158 CG ASP A 10 0.154 0.710 -2.349 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.227 0.596 -3.591 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.877 0.970 -1.695 1.00 0.00 O ATOM 0 H ASP A 10 3.591 -0.586 -0.587 1.00 0.00 H new ATOM 0 HA ASP A 10 0.723 -0.734 0.038 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.585 1.372 -0.897 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.286 0.513 -2.254 1.00 0.00 H new ATOM 166 N LYS A 11 2.433 -2.614 -1.953 1.00 0.00 N ATOM 167 CA LYS A 11 2.407 -3.768 -2.836 1.00 0.00 C ATOM 168 C LYS A 11 2.270 -5.041 -1.999 1.00 0.00 C ATOM 169 O LYS A 11 1.789 -6.062 -2.489 1.00 0.00 O ATOM 170 CB LYS A 11 3.629 -3.765 -3.757 1.00 0.00 C ATOM 171 CG LYS A 11 4.239 -2.366 -3.856 1.00 0.00 C ATOM 172 CD LYS A 11 4.237 -1.869 -5.303 1.00 0.00 C ATOM 173 CE LYS A 11 3.729 -0.427 -5.387 1.00 0.00 C ATOM 174 NZ LYS A 11 4.325 0.265 -6.551 1.00 0.00 N ATOM 0 H LYS A 11 3.357 -2.371 -1.596 1.00 0.00 H new ATOM 0 HA LYS A 11 1.540 -3.725 -3.495 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.375 -4.465 -3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.341 -4.111 -4.750 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.676 -1.674 -3.229 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.260 -2.383 -3.475 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.245 -1.928 -5.713 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.607 -2.516 -5.913 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.642 -0.422 -5.471 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.980 0.107 -4.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.970 1.242 -6.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.360 0.277 -6.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.064 -0.236 -7.424 1.00 0.00 H new ATOM 188 N ILE A 12 2.702 -4.940 -0.751 1.00 0.00 N ATOM 189 CA ILE A 12 2.634 -6.072 0.158 1.00 0.00 C ATOM 190 C ILE A 12 1.325 -6.008 0.948 1.00 0.00 C ATOM 191 O ILE A 12 0.882 -7.011 1.504 1.00 0.00 O ATOM 192 CB ILE A 12 3.883 -6.126 1.041 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.035 -4.838 1.854 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.129 -6.430 0.209 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.103 -4.841 3.067 1.00 0.00 C ATOM 0 H ILE A 12 3.100 -4.092 -0.348 1.00 0.00 H new ATOM 0 HA ILE A 12 2.625 -7.008 -0.400 1.00 0.00 H new ATOM 0 HB ILE A 12 3.764 -6.943 1.752 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.068 -4.733 2.185 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.813 -3.977 1.223 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.002 -6.463 0.860 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.009 -7.393 -0.286 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.265 -5.651 -0.541 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.231 -3.915 3.627 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.069 -4.922 2.731 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.343 -5.689 3.708 1.00 0.00 H new ATOM 207 N LEU A 13 0.743 -4.817 0.971 1.00 0.00 N ATOM 208 CA LEU A 13 -0.506 -4.610 1.684 1.00 0.00 C ATOM 209 C LEU A 13 -1.679 -4.873 0.736 1.00 0.00 C ATOM 210 O LEU A 13 -2.533 -5.712 1.017 1.00 0.00 O ATOM 211 CB LEU A 13 -0.534 -3.220 2.324 1.00 0.00 C ATOM 212 CG LEU A 13 0.341 -3.036 3.565 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.198 -1.624 4.133 1.00 0.00 C ATOM 214 CD2 LEU A 13 0.037 -4.109 4.614 1.00 0.00 C ATOM 0 H LEU A 13 1.113 -3.987 0.508 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.595 -5.318 2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.226 -2.491 1.575 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.564 -2.986 2.592 1.00 0.00 H new ATOM 0 HG LEU A 13 1.383 -3.160 3.269 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.831 -1.521 5.015 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.502 -0.897 3.381 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.841 -1.447 4.410 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.672 -3.956 5.486 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.010 -4.041 4.911 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.231 -5.095 4.193 1.00 0.00 H new ATOM 226 N VAL A 14 -1.682 -4.140 -0.367 1.00 0.00 N ATOM 227 CA VAL A 14 -2.735 -4.283 -1.358 1.00 0.00 C ATOM 228 C VAL A 14 -3.106 -5.761 -1.491 1.00 0.00 C ATOM 229 O VAL A 14 -4.222 -6.092 -1.888 1.00 0.00 O ATOM 230 CB VAL A 14 -2.297 -3.655 -2.683 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.927 -4.384 -3.871 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.629 -2.162 -2.717 1.00 0.00 C ATOM 0 H VAL A 14 -0.972 -3.445 -0.597 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.631 -3.749 -1.042 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.215 -3.760 -2.762 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.599 -3.917 -4.800 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.619 -5.429 -3.862 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.013 -4.326 -3.799 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.308 -1.739 -3.669 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.705 -2.026 -2.604 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.112 -1.656 -1.902 1.00 0.00 H new ATOM 242 N GLN A 15 -2.147 -6.612 -1.154 1.00 0.00 N ATOM 243 CA GLN A 15 -2.359 -8.048 -1.231 1.00 0.00 C ATOM 244 C GLN A 15 -3.226 -8.518 -0.062 1.00 0.00 C ATOM 245 O GLN A 15 -4.281 -9.115 -0.268 1.00 0.00 O ATOM 246 CB GLN A 15 -1.025 -8.797 -1.263 1.00 0.00 C ATOM 247 CG GLN A 15 0.142 -7.832 -1.481 1.00 0.00 C ATOM 248 CD GLN A 15 1.375 -8.571 -2.003 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.139 -9.161 -1.257 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.524 -8.507 -3.323 1.00 0.00 N ATOM 0 H GLN A 15 -1.222 -6.334 -0.827 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.885 -8.271 -2.160 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.885 -9.337 -0.327 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.040 -9.540 -2.060 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.150 -7.058 -2.191 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.384 -7.331 -0.544 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.846 -7.996 -3.889 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.316 -8.969 -3.770 1.00 0.00 H new ATOM 259 N ALA A 16 -2.747 -8.235 1.140 1.00 0.00 N ATOM 260 CA ALA A 16 -3.465 -8.624 2.343 1.00 0.00 C ATOM 261 C ALA A 16 -4.628 -7.654 2.573 1.00 0.00 C ATOM 262 O ALA A 16 -5.466 -7.882 3.443 1.00 0.00 O ATOM 263 CB ALA A 16 -2.496 -8.663 3.526 1.00 0.00 C ATOM 0 H ALA A 16 -1.870 -7.741 1.307 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.885 -9.624 2.233 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.034 -8.955 4.428 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.706 -9.386 3.325 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.057 -7.676 3.669 1.00 0.00 H new ATOM 269 N ASN A 17 -4.641 -6.597 1.776 1.00 0.00 N ATOM 270 CA ASN A 17 -5.685 -5.593 1.882 1.00 0.00 C ATOM 271 C ASN A 17 -6.794 -5.910 0.876 1.00 0.00 C ATOM 272 O ASN A 17 -7.965 -5.623 1.127 1.00 0.00 O ATOM 273 CB ASN A 17 -5.144 -4.197 1.564 1.00 0.00 C ATOM 274 CG ASN A 17 -4.161 -3.732 2.641 1.00 0.00 C ATOM 275 OD1 ASN A 17 -3.164 -4.583 2.867 1.00 0.00 O flip ATOM 276 ND2 ASN A 17 -4.299 -2.670 3.226 1.00 0.00 N flip ATOM 0 H ASN A 17 -3.945 -6.414 1.053 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.064 -5.608 2.904 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.648 -4.208 0.594 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.971 -3.490 1.491 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.088 -2.064 3.003 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.625 -2.389 3.938 1.00 0.00 H new ATOM 283 N GLU A 18 -6.388 -6.496 -0.240 1.00 0.00 N ATOM 284 CA GLU A 18 -7.332 -6.856 -1.283 1.00 0.00 C ATOM 285 C GLU A 18 -7.422 -5.739 -2.325 1.00 0.00 C ATOM 286 O GLU A 18 -8.073 -5.897 -3.357 1.00 0.00 O ATOM 287 CB GLU A 18 -8.710 -7.167 -0.693 1.00 0.00 C ATOM 288 CG GLU A 18 -9.677 -6.004 -0.919 1.00 0.00 C ATOM 289 CD GLU A 18 -11.058 -6.319 -0.338 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.336 -7.524 -0.158 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.804 -5.347 -0.089 1.00 0.00 O ATOM 0 H GLU A 18 -5.417 -6.731 -0.445 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.972 -7.759 -1.776 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.110 -8.072 -1.151 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.616 -7.365 0.375 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.280 -5.101 -0.455 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.765 -5.801 -1.986 1.00 0.00 H new