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= -4.08! C(o=-4.1!,f=-4.4!) USER MOD Single : A 17 ASN :FLIP amide:sc= -5.53! C(o=-8.7!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 4.489 0.055 0.351 1.00 0.00 N ATOM 138 CA GLU A 9 3.464 -0.099 1.371 1.00 0.00 C ATOM 139 C GLU A 9 2.096 -0.318 0.721 1.00 0.00 C ATOM 140 O GLU A 9 1.157 -0.759 1.379 1.00 0.00 O ATOM 141 CB GLU A 9 3.437 1.112 2.307 1.00 0.00 C ATOM 142 CG GLU A 9 2.166 1.936 2.100 1.00 0.00 C ATOM 143 CD GLU A 9 2.192 3.208 2.953 1.00 0.00 C ATOM 144 OE1 GLU A 9 1.093 3.638 3.364 1.00 0.00 O ATOM 145 OE2 GLU A 9 3.312 3.719 3.174 1.00 0.00 O ATOM 0 HA GLU A 9 3.705 -0.977 1.970 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.493 0.777 3.343 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.313 1.736 2.126 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.068 2.202 1.047 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.293 1.337 2.360 1.00 0.00 H new ATOM 153 N ASP A 10 2.030 -0.001 -0.565 1.00 0.00 N ATOM 154 CA ASP A 10 0.794 -0.158 -1.311 1.00 0.00 C ATOM 155 C ASP A 10 0.848 -1.462 -2.108 1.00 0.00 C ATOM 156 O ASP A 10 -0.157 -1.889 -2.676 1.00 0.00 O ATOM 157 CB ASP A 10 0.597 0.993 -2.300 1.00 0.00 C ATOM 158 CG ASP A 10 -0.604 1.895 -2.010 1.00 0.00 C ATOM 159 OD1 ASP A 10 -1.367 2.148 -2.968 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.734 2.311 -0.838 1.00 0.00 O ATOM 0 H ASP A 10 2.813 0.364 -1.108 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.031 -0.166 -0.599 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.499 1.605 -2.307 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.487 0.577 -3.301 1.00 0.00 H new ATOM 166 N LYS A 11 2.031 -2.060 -2.126 1.00 0.00 N ATOM 167 CA LYS A 11 2.227 -3.307 -2.845 1.00 0.00 C ATOM 168 C LYS A 11 2.245 -4.467 -1.848 1.00 0.00 C ATOM 169 O LYS A 11 1.949 -5.605 -2.210 1.00 0.00 O ATOM 170 CB LYS A 11 3.481 -3.228 -3.720 1.00 0.00 C ATOM 171 CG LYS A 11 3.789 -1.782 -4.107 1.00 0.00 C ATOM 172 CD LYS A 11 3.075 -1.397 -5.405 1.00 0.00 C ATOM 173 CE LYS A 11 3.121 0.116 -5.628 1.00 0.00 C ATOM 174 NZ LYS A 11 4.428 0.517 -6.196 1.00 0.00 N ATOM 0 H LYS A 11 2.862 -1.704 -1.654 1.00 0.00 H new ATOM 0 HA LYS A 11 1.398 -3.488 -3.530 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.330 -3.653 -3.185 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.339 -3.827 -4.620 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.478 -1.113 -3.305 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.865 -1.656 -4.228 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.543 -1.907 -6.247 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.038 -1.731 -5.367 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.318 0.415 -6.302 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.954 0.634 -4.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.442 1.547 -6.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.189 0.249 -5.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.572 0.037 -7.107 1.00 0.00 H new ATOM 188 N ILE A 12 2.597 -4.140 -0.613 1.00 0.00 N ATOM 189 CA ILE A 12 2.656 -5.142 0.439 1.00 0.00 C ATOM 190 C ILE A 12 1.325 -5.162 1.193 1.00 0.00 C ATOM 191 O ILE A 12 1.020 -6.127 1.893 1.00 0.00 O ATOM 192 CB ILE A 12 3.871 -4.901 1.338 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.780 -3.538 2.027 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.174 -5.062 0.556 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.799 -3.580 3.200 1.00 0.00 C ATOM 0 H ILE A 12 2.844 -3.196 -0.317 1.00 0.00 H new ATOM 0 HA ILE A 12 2.795 -6.136 0.014 1.00 0.00 H new ATOM 0 HB ILE A 12 3.872 -5.659 2.121 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.766 -3.240 2.384 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.460 -2.784 1.308 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.021 -4.885 1.219 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.234 -6.073 0.153 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.198 -4.343 -0.263 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.754 -2.598 3.672 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.809 -3.854 2.836 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.135 -4.318 3.929 1.00 0.00 H new ATOM 207 N LEU A 13 0.569 -4.088 1.024 1.00 0.00 N ATOM 208 CA LEU A 13 -0.722 -3.971 1.680 1.00 0.00 C ATOM 209 C LEU A 13 -1.808 -4.543 0.767 1.00 0.00 C ATOM 210 O LEU A 13 -2.536 -5.453 1.156 1.00 0.00 O ATOM 211 CB LEU A 13 -0.976 -2.525 2.110 1.00 0.00 C ATOM 212 CG LEU A 13 -0.173 -2.030 3.314 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.594 -0.614 3.710 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.282 -3.010 4.486 1.00 0.00 C ATOM 0 H LEU A 13 0.826 -3.291 0.442 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.737 -4.558 2.598 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.762 -1.873 1.263 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.037 -2.416 2.337 1.00 0.00 H new ATOM 0 HG LEU A 13 0.878 -1.985 3.028 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.007 -0.287 4.568 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.423 0.064 2.874 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.652 -0.609 3.970 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.298 -2.635 5.329 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.327 -3.111 4.780 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.105 -3.983 4.184 1.00 0.00 H new ATOM 226 N VAL A 14 -1.881 -3.983 -0.432 1.00 0.00 N ATOM 227 CA VAL A 14 -2.866 -4.424 -1.406 1.00 0.00 C ATOM 228 C VAL A 14 -2.995 -5.948 -1.336 1.00 0.00 C ATOM 229 O VAL A 14 -4.029 -6.503 -1.709 1.00 0.00 O ATOM 230 CB VAL A 14 -2.487 -3.919 -2.799 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.989 -4.875 -3.883 1.00 0.00 C ATOM 232 CG2 VAL A 14 -3.016 -2.502 -3.030 1.00 0.00 C ATOM 0 H VAL A 14 -1.274 -3.228 -0.751 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.845 -4.003 -1.179 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.399 -3.885 -2.860 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.707 -4.493 -4.864 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.544 -5.859 -3.735 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.074 -4.955 -3.823 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.733 -2.166 -4.028 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.102 -2.500 -2.941 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.590 -1.829 -2.286 1.00 0.00 H new ATOM 242 N GLN A 15 -1.933 -6.579 -0.859 1.00 0.00 N ATOM 243 CA GLN A 15 -1.917 -8.028 -0.737 1.00 0.00 C ATOM 244 C GLN A 15 -2.746 -8.468 0.471 1.00 0.00 C ATOM 245 O GLN A 15 -3.684 -9.252 0.331 1.00 0.00 O ATOM 246 CB GLN A 15 -0.482 -8.552 -0.639 1.00 0.00 C ATOM 247 CG GLN A 15 0.527 -7.451 -0.964 1.00 0.00 C ATOM 248 CD GLN A 15 1.883 -8.047 -1.351 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.726 -8.331 -0.516 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.044 -8.219 -2.659 1.00 0.00 N ATOM 0 H GLN A 15 -1.078 -6.115 -0.552 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.365 -8.455 -1.634 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.298 -8.934 0.365 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.348 -9.387 -1.327 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.149 -6.836 -1.781 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.647 -6.796 -0.101 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.297 -7.960 -3.303 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.915 -8.610 -3.019 1.00 0.00 H new ATOM 259 N ALA A 16 -2.370 -7.945 1.629 1.00 0.00 N ATOM 260 CA ALA A 16 -3.067 -8.275 2.860 1.00 0.00 C ATOM 261 C ALA A 16 -4.379 -7.491 2.924 1.00 0.00 C ATOM 262 O ALA A 16 -5.212 -7.736 3.796 1.00 0.00 O ATOM 263 CB ALA A 16 -2.158 -7.986 4.056 1.00 0.00 C ATOM 0 H ALA A 16 -1.592 -7.295 1.740 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.314 -9.336 2.887 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.682 -8.234 4.979 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.253 -8.589 3.979 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.891 -6.929 4.063 1.00 0.00 H new ATOM 269 N ASN A 17 -4.524 -6.563 1.988 1.00 0.00 N ATOM 270 CA ASN A 17 -5.721 -5.742 1.928 1.00 0.00 C ATOM 271 C ASN A 17 -6.730 -6.389 0.976 1.00 0.00 C ATOM 272 O ASN A 17 -7.939 -6.276 1.177 1.00 0.00 O ATOM 273 CB ASN A 17 -5.401 -4.343 1.397 1.00 0.00 C ATOM 274 CG ASN A 17 -4.558 -3.556 2.403 1.00 0.00 C ATOM 275 OD1 ASN A 17 -3.445 -4.179 2.780 1.00 0.00 O flip ATOM 276 ND2 ASN A 17 -4.895 -2.456 2.808 1.00 0.00 N flip ATOM 0 H ASN A 17 -3.832 -6.362 1.266 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.127 -5.662 2.936 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.865 -4.423 0.451 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.328 -3.806 1.194 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.763 -2.035 2.477 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.309 -1.957 3.477 1.00 0.00 H new ATOM 283 N GLU A 18 -6.197 -7.053 -0.039 1.00 0.00 N ATOM 284 CA GLU A 18 -7.037 -7.717 -1.021 1.00 0.00 C ATOM 285 C GLU A 18 -7.311 -6.785 -2.203 1.00 0.00 C ATOM 286 O GLU A 18 -7.948 -7.182 -3.177 1.00 0.00 O ATOM 287 CB GLU A 18 -8.344 -8.200 -0.389 1.00 0.00 C ATOM 288 CG GLU A 18 -9.508 -7.285 -0.770 1.00 0.00 C ATOM 289 CD GLU A 18 -10.813 -7.762 -0.130 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.711 -6.907 0.032 1.00 0.00 O ATOM 291 OE2 GLU A 18 -10.883 -8.970 0.184 1.00 0.00 O ATOM 0 H GLU A 18 -5.194 -7.145 -0.203 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.505 -8.594 -1.391 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.555 -9.218 -0.715 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.239 -8.228 0.696 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.293 -6.265 -0.450 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.618 -7.262 -1.854 1.00 0.00 H new