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= -3.74! C(o=-3.7!,f=-4.1!) USER MOD Single : A 17 ASN : amide:sc= -9.13! C(o=-9.1!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 5.243 -1.103 0.874 1.00 0.00 N ATOM 138 CA GLU A 9 4.266 -1.463 1.887 1.00 0.00 C ATOM 139 C GLU A 9 2.852 -1.407 1.306 1.00 0.00 C ATOM 140 O GLU A 9 1.901 -1.873 1.931 1.00 0.00 O ATOM 141 CB GLU A 9 4.391 -0.558 3.115 1.00 0.00 C ATOM 142 CG GLU A 9 3.027 0.002 3.524 1.00 0.00 C ATOM 143 CD GLU A 9 3.105 0.698 4.884 1.00 0.00 C ATOM 144 OE1 GLU A 9 4.244 0.866 5.371 1.00 0.00 O ATOM 145 OE2 GLU A 9 2.024 1.046 5.406 1.00 0.00 O ATOM 0 HA GLU A 9 4.465 -2.486 2.208 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.821 -1.121 3.944 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.075 0.263 2.898 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.679 0.708 2.770 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.296 -0.806 3.566 1.00 0.00 H new ATOM 153 N ASP A 10 2.759 -0.832 0.116 1.00 0.00 N ATOM 154 CA ASP A 10 1.478 -0.709 -0.557 1.00 0.00 C ATOM 155 C ASP A 10 1.306 -1.872 -1.536 1.00 0.00 C ATOM 156 O ASP A 10 0.195 -2.163 -1.972 1.00 0.00 O ATOM 157 CB ASP A 10 1.396 0.594 -1.354 1.00 0.00 C ATOM 158 CG ASP A 10 0.101 0.789 -2.144 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.126 0.491 -3.358 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.886 1.232 -1.518 1.00 0.00 O ATOM 0 H ASP A 10 3.550 -0.446 -0.399 1.00 0.00 H new ATOM 0 HA ASP A 10 0.697 -0.717 0.204 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.513 1.431 -0.666 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.236 0.631 -2.048 1.00 0.00 H new ATOM 166 N LYS A 11 2.425 -2.506 -1.853 1.00 0.00 N ATOM 167 CA LYS A 11 2.414 -3.633 -2.772 1.00 0.00 C ATOM 168 C LYS A 11 2.288 -4.934 -1.977 1.00 0.00 C ATOM 169 O LYS A 11 1.812 -5.941 -2.499 1.00 0.00 O ATOM 170 CB LYS A 11 3.637 -3.587 -3.690 1.00 0.00 C ATOM 171 CG LYS A 11 4.225 -2.175 -3.752 1.00 0.00 C ATOM 172 CD LYS A 11 4.203 -1.635 -5.182 1.00 0.00 C ATOM 173 CE LYS A 11 3.678 -0.198 -5.218 1.00 0.00 C ATOM 174 NZ LYS A 11 4.223 0.524 -6.390 1.00 0.00 N ATOM 0 H LYS A 11 3.346 -2.261 -1.490 1.00 0.00 H new ATOM 0 HA LYS A 11 1.548 -3.579 -3.431 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.393 -4.284 -3.329 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.356 -3.912 -4.692 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.657 -1.512 -3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.249 -2.187 -3.380 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.208 -1.669 -5.603 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.574 -2.271 -5.805 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.589 -0.203 -5.261 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.958 0.321 -4.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.857 1.497 -6.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.261 0.545 -6.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.934 0.037 -7.263 1.00 0.00 H new ATOM 188 N ILE A 12 2.724 -4.870 -0.727 1.00 0.00 N ATOM 189 CA ILE A 12 2.667 -6.031 0.145 1.00 0.00 C ATOM 190 C ILE A 12 1.356 -6.007 0.933 1.00 0.00 C ATOM 191 O ILE A 12 0.923 -7.033 1.455 1.00 0.00 O ATOM 192 CB ILE A 12 3.914 -6.100 1.028 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.063 -4.827 1.866 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.163 -6.385 0.193 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.129 -4.856 3.077 1.00 0.00 C ATOM 0 H ILE A 12 3.118 -4.033 -0.298 1.00 0.00 H new ATOM 0 HA ILE A 12 2.670 -6.949 -0.442 1.00 0.00 H new ATOM 0 HB ILE A 12 3.795 -6.932 1.722 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.095 -4.726 2.201 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.841 -3.955 1.251 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.035 -6.429 0.846 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.047 -7.339 -0.322 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.299 -5.591 -0.541 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.255 -3.941 3.655 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.096 -4.932 2.738 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.370 -5.716 3.702 1.00 0.00 H new ATOM 207 N LEU A 13 0.759 -4.825 0.992 1.00 0.00 N ATOM 208 CA LEU A 13 -0.494 -4.655 1.709 1.00 0.00 C ATOM 209 C LEU A 13 -1.661 -4.905 0.750 1.00 0.00 C ATOM 210 O LEU A 13 -2.502 -5.766 1.005 1.00 0.00 O ATOM 211 CB LEU A 13 -0.540 -3.285 2.389 1.00 0.00 C ATOM 212 CG LEU A 13 0.317 -3.132 3.647 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.177 -1.728 4.238 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.013 -4.220 4.670 1.00 0.00 C ATOM 0 H LEU A 13 1.119 -3.977 0.555 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.577 -5.387 2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.227 -2.532 1.666 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.575 -3.065 2.650 1.00 0.00 H new ATOM 0 HG LEU A 13 1.362 -3.260 3.366 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.796 -1.646 5.131 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.500 -0.990 3.503 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.865 -1.546 4.501 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.610 -4.089 5.555 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.063 -4.148 4.952 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.179 -5.200 4.233 1.00 0.00 H new ATOM 226 N VAL A 14 -1.674 -4.139 -0.329 1.00 0.00 N ATOM 227 CA VAL A 14 -2.723 -4.266 -1.325 1.00 0.00 C ATOM 228 C VAL A 14 -3.071 -5.745 -1.506 1.00 0.00 C ATOM 229 O VAL A 14 -4.180 -6.080 -1.919 1.00 0.00 O ATOM 230 CB VAL A 14 -2.293 -3.591 -2.629 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.908 -4.293 -3.841 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.651 -2.102 -2.619 1.00 0.00 C ATOM 0 H VAL A 14 -0.974 -3.427 -0.536 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.627 -3.756 -0.993 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.209 -3.676 -2.708 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.585 -3.792 -4.754 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.582 -5.333 -3.863 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.995 -4.255 -3.771 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.335 -1.645 -3.557 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.729 -1.988 -2.505 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.144 -1.612 -1.788 1.00 0.00 H new ATOM 242 N GLN A 15 -2.101 -6.592 -1.190 1.00 0.00 N ATOM 243 CA GLN A 15 -2.291 -8.027 -1.311 1.00 0.00 C ATOM 244 C GLN A 15 -3.154 -8.549 -0.161 1.00 0.00 C ATOM 245 O GLN A 15 -4.196 -9.159 -0.389 1.00 0.00 O ATOM 246 CB GLN A 15 -0.947 -8.755 -1.363 1.00 0.00 C ATOM 247 CG GLN A 15 0.205 -7.767 -1.559 1.00 0.00 C ATOM 248 CD GLN A 15 1.445 -8.473 -2.112 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.275 -8.989 -1.381 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.524 -8.467 -3.439 1.00 0.00 N ATOM 0 H GLN A 15 -1.181 -6.311 -0.850 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.812 -8.226 -2.248 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.797 -9.315 -0.440 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.953 -9.479 -2.178 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.102 -6.976 -2.243 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.447 -7.291 -0.608 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.794 -8.017 -3.991 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.314 -8.913 -3.905 1.00 0.00 H new ATOM 259 N ALA A 16 -2.686 -8.288 1.051 1.00 0.00 N ATOM 260 CA ALA A 16 -3.403 -8.724 2.239 1.00 0.00 C ATOM 261 C ALA A 16 -4.583 -7.784 2.490 1.00 0.00 C ATOM 262 O ALA A 16 -5.422 -8.051 3.349 1.00 0.00 O ATOM 263 CB ALA A 16 -2.438 -8.779 3.425 1.00 0.00 C ATOM 0 H ALA A 16 -1.821 -7.781 1.236 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.805 -9.727 2.099 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.975 -9.106 4.316 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.634 -9.482 3.208 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.017 -7.789 3.598 1.00 0.00 H new ATOM 269 N ASN A 17 -4.610 -6.701 1.726 1.00 0.00 N ATOM 270 CA ASN A 17 -5.674 -5.721 1.856 1.00 0.00 C ATOM 271 C ASN A 17 -6.782 -6.040 0.850 1.00 0.00 C ATOM 272 O ASN A 17 -7.957 -5.793 1.116 1.00 0.00 O ATOM 273 CB ASN A 17 -5.161 -4.309 1.562 1.00 0.00 C ATOM 274 CG ASN A 17 -4.185 -3.844 2.646 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.336 -2.792 3.245 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.178 -4.685 2.863 1.00 0.00 N ATOM 0 H ASN A 17 -3.912 -6.481 1.015 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.048 -5.764 2.879 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.666 -4.293 0.591 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.002 -3.618 1.503 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.473 -4.465 3.566 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.111 -5.550 2.326 1.00 0.00 H new ATOM 283 N GLU A 18 -6.368 -6.582 -0.286 1.00 0.00 N ATOM 284 CA GLU A 18 -7.310 -6.937 -1.334 1.00 0.00 C ATOM 285 C GLU A 18 -7.461 -5.782 -2.324 1.00 0.00 C ATOM 286 O GLU A 18 -8.166 -5.907 -3.326 1.00 0.00 O ATOM 287 CB GLU A 18 -8.664 -7.333 -0.741 1.00 0.00 C ATOM 288 CG GLU A 18 -9.686 -6.209 -0.910 1.00 0.00 C ATOM 289 CD GLU A 18 -11.037 -6.600 -0.310 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.272 -7.822 -0.190 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.806 -5.669 0.016 1.00 0.00 O ATOM 0 H GLU A 18 -5.392 -6.784 -0.504 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.919 -7.801 -1.872 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.028 -8.237 -1.229 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.547 -7.567 0.317 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.319 -5.303 -0.427 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.807 -5.979 -1.969 1.00 0.00 H new