USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 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 12 ASN : amide:sc= -0.631 K(o=-0.63,f=-2.8!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 6 -11.776 -3.773 1.206 1.00 0.00 N ATOM 108 CA LEU A 6 -10.362 -3.452 1.373 1.00 0.00 C ATOM 109 C LEU A 6 -9.923 -2.388 0.371 1.00 0.00 C ATOM 110 O LEU A 6 -8.780 -2.386 -0.085 1.00 0.00 O ATOM 111 CB LEU A 6 -9.510 -4.712 1.205 1.00 0.00 C ATOM 112 CG LEU A 6 -8.366 -4.862 2.208 1.00 0.00 C ATOM 113 CD1 LEU A 6 -7.295 -3.810 1.958 1.00 0.00 C ATOM 114 CD2 LEU A 6 -8.891 -4.760 3.633 1.00 0.00 C ATOM 0 HA LEU A 6 -10.220 -3.057 2.379 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.159 -5.584 1.286 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.092 -4.717 0.198 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.918 -5.847 2.075 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.489 -3.932 2.681 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.898 -3.927 0.949 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.730 -2.816 2.064 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.064 -4.869 4.334 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.364 -3.789 3.778 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.622 -5.549 3.809 1.00 0.00 H new ATOM 126 N VAL A 7 -10.839 -1.489 0.031 1.00 0.00 N ATOM 127 CA VAL A 7 -10.548 -0.422 -0.917 1.00 0.00 C ATOM 128 C VAL A 7 -9.742 0.707 -0.271 1.00 0.00 C ATOM 129 O VAL A 7 -8.740 1.153 -0.829 1.00 0.00 O ATOM 130 CB VAL A 7 -11.837 0.164 -1.522 1.00 0.00 C ATOM 131 CG1 VAL A 7 -11.510 1.106 -2.670 1.00 0.00 C ATOM 132 CG2 VAL A 7 -12.765 -0.951 -1.986 1.00 0.00 C ATOM 0 H VAL A 7 -11.790 -1.478 0.399 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.952 -0.873 -1.711 1.00 0.00 H new ATOM 0 HB VAL A 7 -12.350 0.736 -0.749 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.434 1.510 -3.084 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.889 1.924 -2.304 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.972 0.561 -3.446 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -13.671 -0.518 -2.411 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.261 -1.552 -2.743 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -13.028 -1.582 -1.137 1.00 0.00 H new ATOM 142 N PRO A 8 -10.164 1.191 0.915 1.00 0.00 N ATOM 143 CA PRO A 8 -9.465 2.273 1.610 1.00 0.00 C ATOM 144 C PRO A 8 -8.206 1.794 2.329 1.00 0.00 C ATOM 145 O PRO A 8 -7.336 2.595 2.675 1.00 0.00 O ATOM 146 CB PRO A 8 -10.503 2.761 2.618 1.00 0.00 C ATOM 147 CG PRO A 8 -11.316 1.554 2.928 1.00 0.00 C ATOM 148 CD PRO A 8 -11.352 0.732 1.665 1.00 0.00 C ATOM 0 HA PRO A 8 -9.116 3.042 0.921 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.029 3.161 3.514 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.118 3.558 2.200 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.874 0.988 3.748 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.323 1.833 3.239 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -11.302 -0.335 1.880 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.270 0.901 1.103 1.00 0.00 H new ATOM 156 N VAL A 9 -8.113 0.487 2.555 1.00 0.00 N ATOM 157 CA VAL A 9 -6.960 -0.088 3.235 1.00 0.00 C ATOM 158 C VAL A 9 -5.959 -0.685 2.246 1.00 0.00 C ATOM 159 O VAL A 9 -4.900 -1.169 2.643 1.00 0.00 O ATOM 160 CB VAL A 9 -7.382 -1.182 4.233 1.00 0.00 C ATOM 161 CG1 VAL A 9 -6.203 -1.596 5.099 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.542 -0.703 5.091 1.00 0.00 C ATOM 0 H VAL A 9 -8.822 -0.192 2.277 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.484 0.731 3.775 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.714 -2.054 3.670 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.519 -2.370 5.798 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.405 -1.983 4.466 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.838 -0.732 5.654 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.826 -1.489 5.790 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.241 0.185 5.647 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.391 -0.461 4.452 1.00 0.00 H new ATOM 172 N ALA A 10 -6.297 -0.654 0.960 1.00 0.00 N ATOM 173 CA ALA A 10 -5.417 -1.198 -0.069 1.00 0.00 C ATOM 174 C ALA A 10 -4.032 -0.562 -0.013 1.00 0.00 C ATOM 175 O ALA A 10 -3.056 -1.142 -0.486 1.00 0.00 O ATOM 176 CB ALA A 10 -6.027 -1.000 -1.448 1.00 0.00 C ATOM 0 H ALA A 10 -7.169 -0.260 0.607 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.306 -2.265 0.122 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.358 -1.411 -2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.988 -1.511 -1.497 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.172 0.064 -1.632 1.00 0.00 H new ATOM 182 N ILE A 11 -3.948 0.635 0.565 1.00 0.00 N ATOM 183 CA ILE A 11 -2.675 1.339 0.670 1.00 0.00 C ATOM 184 C ILE A 11 -1.907 0.937 1.928 1.00 0.00 C ATOM 185 O ILE A 11 -0.919 1.574 2.292 1.00 0.00 O ATOM 186 CB ILE A 11 -2.874 2.868 0.667 1.00 0.00 C ATOM 187 CG1 ILE A 11 -3.833 3.278 -0.452 1.00 0.00 C ATOM 188 CG2 ILE A 11 -1.536 3.575 0.508 1.00 0.00 C ATOM 189 CD1 ILE A 11 -4.133 4.762 -0.477 1.00 0.00 C ATOM 0 H ILE A 11 -4.743 1.134 0.965 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.092 1.052 -0.205 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.310 3.164 1.621 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.406 2.986 -1.411 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.767 2.728 -0.338 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.692 4.654 0.508 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.880 3.304 1.335 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.075 3.275 -0.433 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.819 4.981 -1.295 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.589 5.057 0.468 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.207 5.318 -0.622 1.00 0.00 H new ATOM 201 N ASN A 12 -2.354 -0.130 2.579 1.00 0.00 N ATOM 202 CA ASN A 12 -1.697 -0.622 3.783 1.00 0.00 C ATOM 203 C ASN A 12 -0.960 -1.926 3.488 1.00 0.00 C ATOM 204 O ASN A 12 0.048 -2.239 4.121 1.00 0.00 O ATOM 205 CB ASN A 12 -2.717 -0.840 4.903 1.00 0.00 C ATOM 206 CG ASN A 12 -2.787 0.334 5.859 1.00 0.00 C ATOM 207 OD1 ASN A 12 -2.028 1.296 5.738 1.00 0.00 O ATOM 208 ND2 ASN A 12 -3.701 0.261 6.822 1.00 0.00 N ATOM 0 H ASN A 12 -3.170 -0.671 2.293 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.976 0.127 4.110 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.701 -1.008 4.466 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.456 -1.741 5.458 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.793 1.021 7.496 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.310 -0.555 6.886 1.00 0.00 H new ATOM 215 N THR A 13 -1.473 -2.676 2.518 1.00 0.00 N ATOM 216 CA THR A 13 -0.869 -3.945 2.129 1.00 0.00 C ATOM 217 C THR A 13 -0.226 -3.841 0.748 1.00 0.00 C ATOM 218 O THR A 13 0.716 -4.571 0.436 1.00 0.00 O ATOM 219 CB THR A 13 -1.918 -5.057 2.132 1.00 0.00 C ATOM 220 OG1 THR A 13 -2.564 -5.134 3.390 1.00 0.00 O ATOM 221 CG2 THR A 13 -1.343 -6.422 1.827 1.00 0.00 C ATOM 0 H THR A 13 -2.307 -2.426 1.986 1.00 0.00 H new ATOM 0 HA THR A 13 -0.093 -4.186 2.855 1.00 0.00 H new ATOM 0 HB THR A 13 -2.622 -4.792 1.343 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.233 -5.850 3.371 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.140 -7.165 1.845 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.881 -6.410 0.840 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.593 -6.676 2.576 1.00 0.00 H new ATOM 229 N VAL A 14 -0.738 -2.932 -0.078 1.00 0.00 N ATOM 230 CA VAL A 14 -0.208 -2.739 -1.422 1.00 0.00 C ATOM 231 C VAL A 14 0.942 -1.739 -1.416 1.00 0.00 C ATOM 232 O VAL A 14 1.850 -1.816 -2.245 1.00 0.00 O ATOM 233 CB VAL A 14 -1.301 -2.250 -2.395 1.00 0.00 C ATOM 234 CG1 VAL A 14 -0.770 -2.212 -3.820 1.00 0.00 C ATOM 235 CG2 VAL A 14 -2.532 -3.139 -2.302 1.00 0.00 C ATOM 0 H VAL A 14 -1.518 -2.319 0.161 1.00 0.00 H new ATOM 0 HA VAL A 14 0.158 -3.708 -1.762 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.588 -1.237 -2.112 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.555 -1.865 -4.492 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.080 -1.532 -3.873 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.454 -3.212 -4.117 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.293 -2.780 -2.995 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.261 -4.163 -2.559 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.925 -3.112 -1.286 1.00 0.00 H new ATOM 245 N ALA A 15 0.900 -0.803 -0.475 1.00 0.00 N ATOM 246 CA ALA A 15 1.937 0.211 -0.355 1.00 0.00 C ATOM 247 C ALA A 15 3.246 -0.397 0.134 1.00 0.00 C ATOM 248 O ALA A 15 4.330 0.038 -0.257 1.00 0.00 O ATOM 249 CB ALA A 15 1.483 1.318 0.586 1.00 0.00 C ATOM 0 H ALA A 15 0.155 -0.727 0.218 1.00 0.00 H new ATOM 0 HA ALA A 15 2.112 0.636 -1.343 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.267 2.071 0.668 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.577 1.780 0.194 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.280 0.898 1.571 1.00 0.00 H new ATOM 255 N ALA A 16 3.138 -1.406 0.992 1.00 0.00 N ATOM 256 CA ALA A 16 4.311 -2.077 1.539 1.00 0.00 C ATOM 257 C ALA A 16 5.176 -2.667 0.432 1.00 0.00 C ATOM 258 O ALA A 16 6.403 -2.588 0.479 1.00 0.00 O ATOM 259 CB ALA A 16 3.889 -3.163 2.518 1.00 0.00 C ATOM 0 H ALA A 16 2.248 -1.777 1.324 1.00 0.00 H new ATOM 0 HA ALA A 16 4.907 -1.335 2.070 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.775 -3.656 2.919 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.322 -2.716 3.334 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.268 -3.896 2.003 1.00 0.00 H new ATOM 265 N GLY A 17 4.526 -3.259 -0.564 1.00 0.00 N ATOM 266 CA GLY A 17 5.251 -3.855 -1.671 1.00 0.00 C ATOM 267 C GLY A 17 6.038 -2.831 -2.465 1.00 0.00 C ATOM 268 O GLY A 17 7.206 -3.047 -2.786 1.00 0.00 O ATOM 0 H GLY A 17 3.511 -3.337 -0.625 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.932 -4.615 -1.288 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.547 -4.361 -2.332 1.00 0.00 H new