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= -4.87! C(o=-4.9!,f=-4.5!) USER MOD Single : A 17 ASN : amide:sc= -8.55! C(o=-8.6!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 4.627 -0.690 0.608 1.00 0.00 N ATOM 138 CA GLU A 9 3.576 -0.769 1.608 1.00 0.00 C ATOM 139 C GLU A 9 2.204 -0.821 0.931 1.00 0.00 C ATOM 140 O GLU A 9 1.218 -1.215 1.553 1.00 0.00 O ATOM 141 CB GLU A 9 3.661 0.404 2.586 1.00 0.00 C ATOM 142 CG GLU A 9 2.367 1.219 2.577 1.00 0.00 C ATOM 143 CD GLU A 9 2.363 2.256 3.705 1.00 0.00 C ATOM 144 OE1 GLU A 9 2.062 3.428 3.397 1.00 0.00 O ATOM 145 OE2 GLU A 9 2.662 1.849 4.848 1.00 0.00 O ATOM 0 HA GLU A 9 3.713 -1.686 2.180 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.853 0.030 3.592 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.501 1.045 2.318 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.256 1.721 1.616 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.512 0.552 2.688 1.00 0.00 H new ATOM 153 N ASP A 10 2.186 -0.419 -0.330 1.00 0.00 N ATOM 154 CA ASP A 10 0.951 -0.415 -1.097 1.00 0.00 C ATOM 155 C ASP A 10 0.917 -1.645 -2.007 1.00 0.00 C ATOM 156 O ASP A 10 -0.107 -1.938 -2.622 1.00 0.00 O ATOM 157 CB ASP A 10 0.857 0.830 -1.980 1.00 0.00 C ATOM 158 CG ASP A 10 -0.356 1.723 -1.711 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.890 1.631 -0.584 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.723 2.477 -2.638 1.00 0.00 O ATOM 0 H ASP A 10 3.007 -0.093 -0.841 1.00 0.00 H new ATOM 0 HA ASP A 10 0.117 -0.423 -0.395 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.762 1.422 -1.845 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.834 0.516 -3.024 1.00 0.00 H new ATOM 166 N LYS A 11 2.049 -2.332 -2.062 1.00 0.00 N ATOM 167 CA LYS A 11 2.161 -3.523 -2.887 1.00 0.00 C ATOM 168 C LYS A 11 2.128 -4.762 -1.991 1.00 0.00 C ATOM 169 O LYS A 11 1.766 -5.849 -2.440 1.00 0.00 O ATOM 170 CB LYS A 11 3.401 -3.443 -3.779 1.00 0.00 C ATOM 171 CG LYS A 11 3.826 -1.988 -3.996 1.00 0.00 C ATOM 172 CD LYS A 11 3.108 -1.381 -5.203 1.00 0.00 C ATOM 173 CE LYS A 11 3.270 0.140 -5.229 1.00 0.00 C ATOM 174 NZ LYS A 11 2.652 0.706 -6.448 1.00 0.00 N ATOM 0 H LYS A 11 2.896 -2.087 -1.549 1.00 0.00 H new ATOM 0 HA LYS A 11 1.312 -3.597 -3.567 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.219 -4.001 -3.322 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.193 -3.912 -4.740 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.603 -1.403 -3.104 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.904 -1.939 -4.147 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.509 -1.809 -6.122 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.049 -1.637 -5.167 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.807 0.576 -4.344 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.328 0.400 -5.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.771 1.739 -6.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.112 0.303 -7.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.638 0.474 -6.463 1.00 0.00 H new ATOM 188 N ILE A 12 2.513 -4.559 -0.739 1.00 0.00 N ATOM 189 CA ILE A 12 2.532 -5.647 0.224 1.00 0.00 C ATOM 190 C ILE A 12 1.220 -5.648 1.012 1.00 0.00 C ATOM 191 O ILE A 12 0.885 -6.636 1.665 1.00 0.00 O ATOM 192 CB ILE A 12 3.779 -5.561 1.106 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.792 -4.258 1.910 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.052 -5.732 0.273 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.819 -4.333 3.089 1.00 0.00 C ATOM 0 H ILE A 12 2.814 -3.657 -0.370 1.00 0.00 H new ATOM 0 HA ILE A 12 2.598 -6.607 -0.288 1.00 0.00 H new ATOM 0 HB ILE A 12 3.749 -6.382 1.822 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.800 -4.063 2.277 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.521 -3.424 1.263 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.924 -5.667 0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.038 -6.705 -0.218 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.102 -4.946 -0.481 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.847 -3.395 3.644 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.809 -4.504 2.717 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.107 -5.153 3.747 1.00 0.00 H new ATOM 207 N LEU A 13 0.515 -4.530 0.927 1.00 0.00 N ATOM 208 CA LEU A 13 -0.752 -4.389 1.624 1.00 0.00 C ATOM 209 C LEU A 13 -1.889 -4.832 0.701 1.00 0.00 C ATOM 210 O LEU A 13 -2.657 -5.729 1.044 1.00 0.00 O ATOM 211 CB LEU A 13 -0.913 -2.964 2.159 1.00 0.00 C ATOM 212 CG LEU A 13 -0.050 -2.600 3.367 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.360 -1.183 3.856 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.200 -3.636 4.483 1.00 0.00 C ATOM 0 H LEU A 13 0.797 -3.713 0.386 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.780 -5.038 2.499 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.687 -2.267 1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.959 -2.814 2.426 1.00 0.00 H new ATOM 0 HG LEU A 13 0.994 -2.613 3.055 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.268 -0.949 4.716 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.160 -0.470 3.056 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.409 -1.119 4.145 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.425 -3.352 5.330 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.242 -3.681 4.800 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.110 -4.614 4.115 1.00 0.00 H new ATOM 226 N VAL A 14 -1.959 -4.184 -0.452 1.00 0.00 N ATOM 227 CA VAL A 14 -2.990 -4.500 -1.427 1.00 0.00 C ATOM 228 C VAL A 14 -3.198 -6.015 -1.470 1.00 0.00 C ATOM 229 O VAL A 14 -4.264 -6.488 -1.858 1.00 0.00 O ATOM 230 CB VAL A 14 -2.621 -3.908 -2.788 1.00 0.00 C ATOM 231 CG1 VAL A 14 -3.244 -4.718 -3.925 1.00 0.00 C ATOM 232 CG2 VAL A 14 -3.030 -2.435 -2.875 1.00 0.00 C ATOM 0 H VAL A 14 -1.319 -3.441 -0.734 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.940 -4.050 -1.139 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.537 -3.961 -2.894 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.966 -4.276 -4.882 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.882 -5.745 -3.881 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.329 -4.712 -3.824 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.756 -2.039 -3.853 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.108 -2.348 -2.737 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.518 -1.869 -2.097 1.00 0.00 H new ATOM 242 N GLN A 15 -2.161 -6.734 -1.064 1.00 0.00 N ATOM 243 CA GLN A 15 -2.215 -8.186 -1.051 1.00 0.00 C ATOM 244 C GLN A 15 -3.037 -8.675 0.143 1.00 0.00 C ATOM 245 O GLN A 15 -4.014 -9.402 -0.027 1.00 0.00 O ATOM 246 CB GLN A 15 -0.809 -8.788 -1.034 1.00 0.00 C ATOM 247 CG GLN A 15 0.251 -7.712 -1.281 1.00 0.00 C ATOM 248 CD GLN A 15 1.571 -8.339 -1.733 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.349 -8.847 -0.943 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.780 -8.273 -3.044 1.00 0.00 N ATOM 0 H GLN A 15 -1.278 -6.337 -0.742 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.705 -8.520 -1.966 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.627 -9.269 -0.073 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.732 -9.562 -1.798 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.103 -7.014 -2.040 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.411 -7.137 -0.369 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.087 -7.833 -3.649 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.634 -8.662 -3.445 1.00 0.00 H new ATOM 259 N ALA A 16 -2.608 -8.258 1.326 1.00 0.00 N ATOM 260 CA ALA A 16 -3.291 -8.645 2.548 1.00 0.00 C ATOM 261 C ALA A 16 -4.558 -7.802 2.708 1.00 0.00 C ATOM 262 O ALA A 16 -5.381 -8.071 3.582 1.00 0.00 O ATOM 263 CB ALA A 16 -2.338 -8.494 3.736 1.00 0.00 C ATOM 0 H ALA A 16 -1.796 -7.656 1.463 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.594 -9.691 2.503 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.851 -8.784 4.653 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.468 -9.134 3.588 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.015 -7.456 3.814 1.00 0.00 H new ATOM 269 N ASN A 17 -4.676 -6.800 1.850 1.00 0.00 N ATOM 270 CA ASN A 17 -5.829 -5.915 1.885 1.00 0.00 C ATOM 271 C ASN A 17 -6.896 -6.438 0.922 1.00 0.00 C ATOM 272 O ASN A 17 -8.091 -6.279 1.167 1.00 0.00 O ATOM 273 CB ASN A 17 -5.451 -4.500 1.448 1.00 0.00 C ATOM 274 CG ASN A 17 -4.545 -3.829 2.483 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.817 -2.747 2.976 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.456 -4.532 2.784 1.00 0.00 N ATOM 0 H ASN A 17 -3.992 -6.581 1.126 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.202 -5.888 2.909 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.943 -4.537 0.484 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.354 -3.905 1.310 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.788 -4.171 3.465 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.289 -5.432 2.334 1.00 0.00 H new ATOM 283 N GLU A 18 -6.426 -7.052 -0.155 1.00 0.00 N ATOM 284 CA GLU A 18 -7.325 -7.600 -1.157 1.00 0.00 C ATOM 285 C GLU A 18 -7.582 -6.570 -2.259 1.00 0.00 C ATOM 286 O GLU A 18 -8.265 -6.862 -3.239 1.00 0.00 O ATOM 287 CB GLU A 18 -8.639 -8.062 -0.522 1.00 0.00 C ATOM 288 CG GLU A 18 -9.763 -7.061 -0.797 1.00 0.00 C ATOM 289 CD GLU A 18 -11.074 -7.518 -0.155 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.213 -8.744 0.041 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.908 -6.630 0.125 1.00 0.00 O ATOM 0 H GLU A 18 -5.434 -7.182 -0.355 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.849 -8.473 -1.605 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.914 -9.040 -0.917 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.506 -8.178 0.554 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.486 -6.081 -0.408 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.900 -6.949 -1.873 1.00 0.00 H new