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= -3.59! C(o=-3.6!,f=-4.3!) USER MOD Single : A 17 ASN :FLIP amide:sc= -5.63! C(o=-8.2!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 4.513 -0.016 0.380 1.00 0.00 N ATOM 138 CA GLU A 9 3.527 -0.281 1.414 1.00 0.00 C ATOM 139 C GLU A 9 2.148 -0.500 0.788 1.00 0.00 C ATOM 140 O GLU A 9 1.210 -0.907 1.472 1.00 0.00 O ATOM 141 CB GLU A 9 3.489 0.853 2.440 1.00 0.00 C ATOM 142 CG GLU A 9 2.177 1.636 2.344 1.00 0.00 C ATOM 143 CD GLU A 9 2.154 2.791 3.347 1.00 0.00 C ATOM 144 OE1 GLU A 9 1.052 3.345 3.550 1.00 0.00 O ATOM 145 OE2 GLU A 9 3.240 3.095 3.888 1.00 0.00 O ATOM 0 HA GLU A 9 3.816 -1.192 1.939 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.600 0.444 3.444 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.331 1.525 2.275 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.054 2.025 1.333 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.336 0.969 2.533 1.00 0.00 H new ATOM 153 N ASP A 10 2.070 -0.222 -0.505 1.00 0.00 N ATOM 154 CA ASP A 10 0.821 -0.384 -1.230 1.00 0.00 C ATOM 155 C ASP A 10 0.849 -1.708 -1.995 1.00 0.00 C ATOM 156 O ASP A 10 -0.191 -2.196 -2.435 1.00 0.00 O ATOM 157 CB ASP A 10 0.624 0.744 -2.245 1.00 0.00 C ATOM 158 CG ASP A 10 -0.154 1.954 -1.723 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.512 2.874 -1.198 1.00 0.00 O ATOM 160 OD2 ASP A 10 -1.396 1.934 -1.861 1.00 0.00 O ATOM 0 H ASP A 10 2.851 0.114 -1.069 1.00 0.00 H new ATOM 0 HA ASP A 10 0.006 -0.365 -0.507 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.603 1.080 -2.587 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.103 0.343 -3.115 1.00 0.00 H new ATOM 166 N LYS A 11 2.049 -2.251 -2.130 1.00 0.00 N ATOM 167 CA LYS A 11 2.226 -3.511 -2.836 1.00 0.00 C ATOM 168 C LYS A 11 2.229 -4.659 -1.825 1.00 0.00 C ATOM 169 O LYS A 11 1.921 -5.797 -2.174 1.00 0.00 O ATOM 170 CB LYS A 11 3.477 -3.460 -3.714 1.00 0.00 C ATOM 171 CG LYS A 11 3.891 -2.016 -4.001 1.00 0.00 C ATOM 172 CD LYS A 11 3.878 -1.728 -5.501 1.00 0.00 C ATOM 173 CE LYS A 11 3.211 -0.383 -5.798 1.00 0.00 C ATOM 174 NZ LYS A 11 3.821 0.247 -6.990 1.00 0.00 N ATOM 0 H LYS A 11 2.909 -1.843 -1.763 1.00 0.00 H new ATOM 0 HA LYS A 11 1.394 -3.688 -3.517 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.294 -3.984 -3.218 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.287 -3.980 -4.653 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.213 -1.332 -3.490 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.889 -1.834 -3.601 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.899 -1.723 -5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.347 -2.524 -6.023 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.143 -0.529 -5.963 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.314 0.278 -4.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.356 1.158 -7.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.835 0.404 -6.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.701 -0.378 -7.813 1.00 0.00 H new ATOM 188 N ILE A 12 2.581 -4.321 -0.594 1.00 0.00 N ATOM 189 CA ILE A 12 2.628 -5.310 0.470 1.00 0.00 C ATOM 190 C ILE A 12 1.290 -5.318 1.212 1.00 0.00 C ATOM 191 O ILE A 12 0.966 -6.281 1.906 1.00 0.00 O ATOM 192 CB ILE A 12 3.835 -5.064 1.378 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.774 -3.671 2.003 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.145 -5.297 0.623 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.802 -3.641 3.184 1.00 0.00 C ATOM 0 H ILE A 12 2.837 -3.376 -0.309 1.00 0.00 H new ATOM 0 HA ILE A 12 2.769 -6.309 0.056 1.00 0.00 H new ATOM 0 HB ILE A 12 3.802 -5.785 2.195 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.768 -3.375 2.338 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.462 -2.945 1.252 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.987 -5.115 1.291 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.181 -6.326 0.265 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.202 -4.616 -0.226 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.778 -2.638 3.610 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.804 -3.913 2.841 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.131 -4.350 3.944 1.00 0.00 H new ATOM 207 N LEU A 13 0.549 -4.233 1.042 1.00 0.00 N ATOM 208 CA LEU A 13 -0.746 -4.102 1.688 1.00 0.00 C ATOM 209 C LEU A 13 -1.832 -4.651 0.760 1.00 0.00 C ATOM 210 O LEU A 13 -2.582 -5.550 1.139 1.00 0.00 O ATOM 211 CB LEU A 13 -0.984 -2.656 2.124 1.00 0.00 C ATOM 212 CG LEU A 13 -0.178 -2.179 3.336 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.536 -0.737 3.699 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.357 -3.129 4.520 1.00 0.00 C ATOM 0 H LEU A 13 0.821 -3.436 0.466 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.777 -4.695 2.602 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.758 -2.002 1.282 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.044 -2.534 2.347 1.00 0.00 H new ATOM 0 HG LEU A 13 0.879 -2.191 3.070 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.050 -0.423 4.563 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.316 -0.084 2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.597 -0.675 3.939 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.226 -2.768 5.368 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.411 -3.172 4.796 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.014 -4.125 4.242 1.00 0.00 H new ATOM 226 N VAL A 14 -1.881 -4.087 -0.438 1.00 0.00 N ATOM 227 CA VAL A 14 -2.862 -4.509 -1.422 1.00 0.00 C ATOM 228 C VAL A 14 -3.032 -6.028 -1.350 1.00 0.00 C ATOM 229 O VAL A 14 -4.079 -6.558 -1.721 1.00 0.00 O ATOM 230 CB VAL A 14 -2.452 -4.019 -2.813 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.918 -4.994 -3.898 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.986 -2.610 -3.077 1.00 0.00 C ATOM 0 H VAL A 14 -1.258 -3.342 -0.749 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.833 -4.063 -1.207 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.363 -3.977 -2.846 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.614 -4.622 -4.876 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.469 -5.972 -3.726 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.004 -5.083 -3.865 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.681 -2.286 -4.072 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.074 -2.616 -3.015 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.584 -1.923 -2.332 1.00 0.00 H new ATOM 242 N GLN A 15 -1.988 -6.686 -0.870 1.00 0.00 N ATOM 243 CA GLN A 15 -2.006 -8.132 -0.743 1.00 0.00 C ATOM 244 C GLN A 15 -2.862 -8.549 0.456 1.00 0.00 C ATOM 245 O GLN A 15 -3.822 -9.302 0.307 1.00 0.00 O ATOM 246 CB GLN A 15 -0.588 -8.693 -0.627 1.00 0.00 C ATOM 247 CG GLN A 15 0.453 -7.614 -0.930 1.00 0.00 C ATOM 248 CD GLN A 15 1.802 -8.240 -1.288 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.267 -8.172 -2.414 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.403 -8.853 -0.273 1.00 0.00 N ATOM 0 H GLN A 15 -1.122 -6.243 -0.564 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.451 -8.550 -1.646 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.429 -9.085 0.377 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.465 -9.527 -1.318 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.107 -6.991 -1.755 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.569 -6.962 -0.064 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.959 -8.874 0.645 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.308 -9.303 -0.412 1.00 0.00 H new ATOM 259 N ALA A 16 -2.480 -8.040 1.619 1.00 0.00 N ATOM 260 CA ALA A 16 -3.198 -8.351 2.842 1.00 0.00 C ATOM 261 C ALA A 16 -4.481 -7.517 2.901 1.00 0.00 C ATOM 262 O ALA A 16 -5.325 -7.732 3.769 1.00 0.00 O ATOM 263 CB ALA A 16 -2.288 -8.103 4.046 1.00 0.00 C ATOM 0 H ALA A 16 -1.683 -7.415 1.739 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.485 -9.402 2.861 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.827 -8.337 4.964 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.405 -8.738 3.972 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.982 -7.057 4.061 1.00 0.00 H new ATOM 269 N ASN A 17 -4.584 -6.584 1.966 1.00 0.00 N ATOM 270 CA ASN A 17 -5.749 -5.718 1.900 1.00 0.00 C ATOM 271 C ASN A 17 -6.743 -6.283 0.883 1.00 0.00 C ATOM 272 O ASN A 17 -7.953 -6.127 1.040 1.00 0.00 O ATOM 273 CB ASN A 17 -5.362 -4.308 1.450 1.00 0.00 C ATOM 274 CG ASN A 17 -4.511 -3.608 2.512 1.00 0.00 C ATOM 275 OD1 ASN A 17 -3.404 -4.270 2.839 1.00 0.00 O flip ATOM 276 ND2 ASN A 17 -4.837 -2.539 3.001 1.00 0.00 N flip ATOM 0 H ASN A 17 -3.881 -6.409 1.248 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.191 -5.671 2.895 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.809 -4.361 0.512 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.262 -3.724 1.257 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.701 -2.085 2.704 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.246 -2.100 3.707 1.00 0.00 H new ATOM 283 N GLU A 18 -6.195 -6.926 -0.137 1.00 0.00 N ATOM 284 CA GLU A 18 -7.018 -7.515 -1.180 1.00 0.00 C ATOM 285 C GLU A 18 -7.174 -6.537 -2.347 1.00 0.00 C ATOM 286 O GLU A 18 -7.721 -6.893 -3.389 1.00 0.00 O ATOM 287 CB GLU A 18 -8.382 -7.935 -0.630 1.00 0.00 C ATOM 288 CG GLU A 18 -9.469 -6.939 -1.036 1.00 0.00 C ATOM 289 CD GLU A 18 -10.837 -7.369 -0.502 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.681 -6.468 -0.313 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.006 -8.591 -0.296 1.00 0.00 O ATOM 0 H GLU A 18 -5.191 -7.052 -0.264 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.520 -8.412 -1.547 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.637 -8.928 -1.001 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.334 -8.003 0.457 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.221 -5.949 -0.654 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.507 -6.861 -2.123 1.00 0.00 H new