USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 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 10 ASN : amide:sc= -0.274 X(o=-0.27,f=-0.016) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0876 USER MOD Single : A 13 ASN : amide:sc= -1.49 K(o=-1.5,f=-0.36) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 3.225 0.255 -1.618 1.00 0.00 N ATOM 128 CA TRP A 8 1.991 -0.508 -1.747 1.00 0.00 C ATOM 129 C TRP A 8 1.446 -0.887 -0.373 1.00 0.00 C ATOM 130 O TRP A 8 0.246 -1.108 -0.210 1.00 0.00 O ATOM 131 CB TRP A 8 2.235 -1.758 -2.600 1.00 0.00 C ATOM 132 CG TRP A 8 2.447 -3.004 -1.799 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.633 -3.493 -1.337 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.439 -3.915 -1.362 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.422 -4.659 -0.640 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.080 -4.938 -0.641 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.053 -3.960 -1.513 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.378 -5.998 -0.072 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.643 -5.008 -0.950 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.018 -6.016 -0.236 1.00 0.00 C ATOM 0 HA TRP A 8 1.245 0.112 -2.244 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.384 -1.905 -3.264 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.107 -1.591 -3.232 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.597 -3.032 -1.495 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.145 -5.224 -0.195 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.465 -3.187 -2.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.887 -6.776 0.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.716 -5.053 -1.061 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.556 -6.823 0.194 1.00 0.00 H new ATOM 151 N PHE A 9 2.336 -0.956 0.613 1.00 0.00 N ATOM 152 CA PHE A 9 1.943 -1.302 1.973 1.00 0.00 C ATOM 153 C PHE A 9 1.032 -0.229 2.553 1.00 0.00 C ATOM 154 O PHE A 9 0.268 -0.484 3.484 1.00 0.00 O ATOM 155 CB PHE A 9 3.180 -1.474 2.856 1.00 0.00 C ATOM 156 CG PHE A 9 3.154 -2.719 3.697 1.00 0.00 C ATOM 157 CD1 PHE A 9 2.477 -2.741 4.906 1.00 0.00 C ATOM 158 CD2 PHE A 9 3.807 -3.867 3.278 1.00 0.00 C ATOM 159 CE1 PHE A 9 2.453 -3.884 5.682 1.00 0.00 C ATOM 160 CE2 PHE A 9 3.786 -5.013 4.049 1.00 0.00 C ATOM 161 CZ PHE A 9 3.108 -5.022 5.253 1.00 0.00 C ATOM 0 H PHE A 9 3.333 -0.777 0.495 1.00 0.00 H new ATOM 0 HA PHE A 9 1.397 -2.245 1.945 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.067 -1.492 2.223 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.272 -0.607 3.510 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.962 -1.854 5.246 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.338 -3.866 2.338 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.923 -3.888 6.623 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.299 -5.901 3.711 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.090 -5.917 5.857 1.00 0.00 H new ATOM 171 N ASN A 10 1.113 0.971 1.988 1.00 0.00 N ATOM 172 CA ASN A 10 0.291 2.084 2.439 1.00 0.00 C ATOM 173 C ASN A 10 -0.976 2.186 1.597 1.00 0.00 C ATOM 174 O ASN A 10 -1.853 3.002 1.875 1.00 0.00 O ATOM 175 CB ASN A 10 1.078 3.395 2.365 1.00 0.00 C ATOM 176 CG ASN A 10 1.282 3.871 0.940 1.00 0.00 C ATOM 177 OD1 ASN A 10 2.282 3.544 0.301 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.333 4.651 0.435 1.00 0.00 N ATOM 0 H ASN A 10 1.741 1.196 1.216 1.00 0.00 H new ATOM 0 HA ASN A 10 0.009 1.903 3.476 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.550 4.164 2.929 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.049 3.259 2.842 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.417 5.004 -0.518 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.479 4.897 1.001 1.00 0.00 H new ATOM 185 N ILE A 11 -1.060 1.350 0.565 1.00 0.00 N ATOM 186 CA ILE A 11 -2.216 1.341 -0.324 1.00 0.00 C ATOM 187 C ILE A 11 -3.322 0.441 0.215 1.00 0.00 C ATOM 188 O ILE A 11 -4.503 0.692 -0.014 1.00 0.00 O ATOM 189 CB ILE A 11 -1.837 0.875 -1.743 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.650 1.689 -2.269 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.035 0.998 -2.677 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.306 1.404 -3.717 1.00 0.00 C ATOM 0 H ILE A 11 -0.339 0.669 0.325 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.579 2.368 -0.373 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.542 -0.173 -1.703 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.873 2.750 -2.160 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.223 1.482 -1.650 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.753 0.665 -3.676 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.851 0.379 -2.305 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.359 2.038 -2.719 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.544 2.018 -4.017 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.050 0.350 -3.830 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.163 1.639 -4.348 1.00 0.00 H new ATOM 204 N THR A 12 -2.936 -0.608 0.933 1.00 0.00 N ATOM 205 CA THR A 12 -3.904 -1.541 1.501 1.00 0.00 C ATOM 206 C THR A 12 -4.783 -0.860 2.546 1.00 0.00 C ATOM 207 O THR A 12 -5.694 -1.475 3.098 1.00 0.00 O ATOM 208 CB THR A 12 -3.207 -2.753 2.146 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.884 -2.396 2.564 1.00 0.00 O ATOM 210 CG2 THR A 12 -3.139 -3.918 1.171 1.00 0.00 C ATOM 0 H THR A 12 -1.962 -0.834 1.136 1.00 0.00 H new ATOM 0 HA THR A 12 -4.527 -1.886 0.676 1.00 0.00 H new ATOM 0 HB THR A 12 -3.790 -3.059 3.015 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.450 -3.173 2.974 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.643 -4.763 1.648 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.148 -4.208 0.879 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.577 -3.619 0.286 1.00 0.00 H new ATOM 218 N ASN A 13 -4.502 0.412 2.816 1.00 0.00 N ATOM 219 CA ASN A 13 -5.268 1.172 3.798 1.00 0.00 C ATOM 220 C ASN A 13 -6.482 1.840 3.156 1.00 0.00 C ATOM 221 O ASN A 13 -7.572 1.842 3.728 1.00 0.00 O ATOM 222 CB ASN A 13 -4.381 2.227 4.461 1.00 0.00 C ATOM 223 CG ASN A 13 -3.224 1.612 5.223 1.00 0.00 C ATOM 224 OD1 ASN A 13 -3.415 0.987 6.267 1.00 0.00 O ATOM 225 ND2 ASN A 13 -2.014 1.788 4.705 1.00 0.00 N ATOM 0 H ASN A 13 -3.750 0.937 2.369 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.624 0.475 4.557 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.993 2.902 3.699 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.983 2.828 5.143 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.197 1.398 5.174 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.902 2.313 3.838 1.00 0.00 H new ATOM 232 N TRP A 14 -6.291 2.404 1.965 1.00 0.00 N ATOM 233 CA TRP A 14 -7.382 3.071 1.258 1.00 0.00 C ATOM 234 C TRP A 14 -7.978 2.161 0.192 1.00 0.00 C ATOM 235 O TRP A 14 -9.196 2.103 0.028 1.00 0.00 O ATOM 236 CB TRP A 14 -6.917 4.388 0.625 1.00 0.00 C ATOM 237 CG TRP A 14 -5.517 4.356 0.087 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.362 4.309 0.812 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.125 4.390 -1.290 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.277 4.303 -0.028 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.718 4.355 -1.324 1.00 0.00 C ATOM 242 CE3 TRP A 14 -5.826 4.443 -2.498 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.001 4.373 -2.517 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.113 4.461 -3.682 1.00 0.00 C ATOM 245 CH2 TRP A 14 -3.713 4.426 -3.684 1.00 0.00 C ATOM 0 H TRP A 14 -5.398 2.413 1.472 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.153 3.299 1.994 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.599 4.649 -0.185 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.989 5.181 1.370 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.309 4.281 1.890 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.301 4.266 0.265 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -6.906 4.469 -2.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -1.921 4.346 -2.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.644 4.503 -4.621 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.185 4.441 -4.626 1.00 0.00 H new ATOM 256 N LEU A 15 -7.117 1.446 -0.528 1.00 0.00 N ATOM 257 CA LEU A 15 -7.575 0.534 -1.568 1.00 0.00 C ATOM 258 C LEU A 15 -8.555 -0.477 -0.979 1.00 0.00 C ATOM 259 O LEU A 15 -9.527 -0.867 -1.626 1.00 0.00 O ATOM 260 CB LEU A 15 -6.383 -0.175 -2.230 1.00 0.00 C ATOM 261 CG LEU A 15 -6.101 -1.597 -1.746 1.00 0.00 C ATOM 262 CD1 LEU A 15 -6.927 -2.601 -2.533 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.618 -1.918 -1.862 1.00 0.00 C ATOM 0 H LEU A 15 -6.104 1.481 -0.410 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.091 1.107 -2.338 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.555 -0.205 -3.306 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.490 0.428 -2.067 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.385 -1.665 -0.696 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.713 -3.608 -2.175 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.987 -2.385 -2.398 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.674 -2.531 -3.591 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.437 -2.935 -1.513 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.307 -1.832 -2.903 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.046 -1.218 -1.253 1.00 0.00 H new ATOM 275 N TRP A 16 -8.299 -0.880 0.264 1.00 0.00 N ATOM 276 CA TRP A 16 -9.166 -1.825 0.958 1.00 0.00 C ATOM 277 C TRP A 16 -10.541 -1.204 1.156 1.00 0.00 C ATOM 278 O TRP A 16 -11.562 -1.892 1.136 1.00 0.00 O ATOM 279 CB TRP A 16 -8.564 -2.201 2.314 1.00 0.00 C ATOM 280 CG TRP A 16 -8.338 -3.672 2.488 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.846 -4.466 3.476 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.542 -4.526 1.658 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.417 -5.760 3.310 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.615 -5.823 2.200 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.776 -4.320 0.507 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.951 -6.907 1.632 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.117 -5.397 -0.057 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.209 -6.676 0.506 1.00 0.00 C ATOM 0 H TRP A 16 -7.497 -0.565 0.810 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.260 -2.729 0.356 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.614 -1.680 2.437 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -9.226 -1.848 3.105 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.491 -4.126 4.272 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.656 -6.546 3.914 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.700 -3.337 0.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.019 -7.894 2.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.522 -5.249 -0.946 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.683 -7.497 0.042 1.00 0.00 H new ATOM 299 N TYR A 17 -10.547 0.112 1.339 1.00 0.00 N ATOM 300 CA TYR A 17 -11.779 0.863 1.534 1.00 0.00 C ATOM 301 C TYR A 17 -12.518 1.023 0.206 1.00 0.00 C ATOM 302 O TYR A 17 -13.748 1.047 0.165 1.00 0.00 O ATOM 303 CB TYR A 17 -11.456 2.236 2.143 1.00 0.00 C ATOM 304 CG TYR A 17 -12.340 3.362 1.649 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.583 3.598 2.223 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.930 4.186 0.608 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.392 4.625 1.774 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.733 5.215 0.154 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.963 5.430 0.740 1.00 0.00 C ATOM 310 OH TYR A 17 -14.766 6.453 0.291 1.00 0.00 O ATOM 0 H TYR A 17 -9.703 0.684 1.356 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.427 0.317 2.220 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.545 2.169 3.227 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.417 2.482 1.923 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.923 2.969 3.033 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.968 4.020 0.146 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.356 4.796 2.231 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.399 5.847 -0.655 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.316 6.925 -0.441 1.00 0.00 H new ATOM 320 N ILE A 18 -11.751 1.132 -0.875 1.00 0.00 N ATOM 321 CA ILE A 18 -12.318 1.292 -2.208 1.00 0.00 C ATOM 322 C ILE A 18 -13.066 0.037 -2.645 1.00 0.00 C ATOM 323 O ILE A 18 -14.172 0.118 -3.181 1.00 0.00 O ATOM 324 CB ILE A 18 -11.222 1.614 -3.245 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.405 2.826 -2.793 1.00 0.00 C ATOM 326 CG2 ILE A 18 -11.843 1.866 -4.611 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.129 3.026 -3.582 1.00 0.00 C ATOM 0 H ILE A 18 -10.731 1.112 -0.852 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.019 2.125 -2.157 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.553 0.757 -3.325 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.020 3.721 -2.881 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.156 2.712 -1.738 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.057 2.092 -5.332 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.386 0.978 -4.933 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.531 2.709 -4.548 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.602 3.903 -3.206 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.493 2.147 -3.474 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.371 3.172 -4.635 1.00 0.00 H new