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= -0.297 X(o=-0.3,f=-0.032) USER MOD Single : A 12 THR OG1 : rot 52:sc= 0.725 USER MOD Single : A 13 ASN : amide:sc= -1.51! X(o=-1.5!,f=-1) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 3.071 -0.767 2.204 1.00 0.00 N ATOM 128 CA TRP A 8 1.874 0.038 2.406 1.00 0.00 C ATOM 129 C TRP A 8 1.367 0.593 1.078 1.00 0.00 C ATOM 130 O TRP A 8 0.176 0.865 0.920 1.00 0.00 O ATOM 131 CB TRP A 8 2.157 1.170 3.402 1.00 0.00 C ATOM 132 CG TRP A 8 2.393 2.503 2.762 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.592 3.033 2.390 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.400 3.472 2.419 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.405 4.278 1.838 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.066 4.569 1.845 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.011 3.515 2.543 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.387 5.700 1.397 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.663 4.635 2.098 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.025 5.715 1.531 1.00 0.00 C ATOM 0 HA TRP A 8 1.093 -0.598 2.823 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.315 1.253 4.090 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.031 0.905 3.998 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.549 2.546 2.511 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.142 4.886 1.481 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.528 2.687 2.979 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.916 6.534 0.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.738 4.679 2.189 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.530 6.577 1.193 1.00 0.00 H new ATOM 151 N PHE A 9 2.279 0.752 0.125 1.00 0.00 N ATOM 152 CA PHE A 9 1.929 1.267 -1.193 1.00 0.00 C ATOM 153 C PHE A 9 0.938 0.340 -1.884 1.00 0.00 C ATOM 154 O PHE A 9 0.119 0.780 -2.692 1.00 0.00 O ATOM 155 CB PHE A 9 3.184 1.418 -2.050 1.00 0.00 C ATOM 156 CG PHE A 9 3.218 2.687 -2.850 1.00 0.00 C ATOM 157 CD1 PHE A 9 2.673 2.734 -4.123 1.00 0.00 C ATOM 158 CD2 PHE A 9 3.799 3.832 -2.330 1.00 0.00 C ATOM 159 CE1 PHE A 9 2.705 3.901 -4.862 1.00 0.00 C ATOM 160 CE2 PHE A 9 3.834 5.002 -3.065 1.00 0.00 C ATOM 161 CZ PHE A 9 3.287 5.036 -4.333 1.00 0.00 C ATOM 0 H PHE A 9 3.268 0.531 0.241 1.00 0.00 H new ATOM 0 HA PHE A 9 1.463 2.245 -1.068 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.061 1.382 -1.404 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.254 0.568 -2.729 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.218 1.849 -4.542 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.229 3.810 -1.340 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.275 3.925 -5.852 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.289 5.889 -2.648 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.314 5.949 -4.910 1.00 0.00 H new ATOM 171 N ASN A 10 1.015 -0.944 -1.556 1.00 0.00 N ATOM 172 CA ASN A 10 0.122 -1.935 -2.139 1.00 0.00 C ATOM 173 C ASN A 10 -1.195 -1.974 -1.376 1.00 0.00 C ATOM 174 O ASN A 10 -2.196 -2.498 -1.863 1.00 0.00 O ATOM 175 CB ASN A 10 0.784 -3.317 -2.138 1.00 0.00 C ATOM 176 CG ASN A 10 0.056 -4.317 -1.259 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.613 -5.224 -1.754 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.182 -4.155 0.053 1.00 0.00 N ATOM 0 H ASN A 10 1.687 -1.323 -0.889 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.084 -1.653 -3.171 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.822 -3.697 -3.159 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.814 -3.221 -1.795 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.286 -4.796 0.693 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.747 -3.389 0.420 1.00 0.00 H new ATOM 185 N ILE A 11 -1.179 -1.408 -0.176 1.00 0.00 N ATOM 186 CA ILE A 11 -2.366 -1.366 0.668 1.00 0.00 C ATOM 187 C ILE A 11 -3.376 -0.357 0.134 1.00 0.00 C ATOM 188 O ILE A 11 -4.583 -0.533 0.291 1.00 0.00 O ATOM 189 CB ILE A 11 -2.012 -1.009 2.126 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.912 -1.941 2.647 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.253 -1.090 3.005 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.578 -1.738 4.111 1.00 0.00 C ATOM 0 H ILE A 11 -0.355 -0.971 0.236 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.806 -2.363 0.650 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.637 0.014 2.158 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.223 -2.975 2.495 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.010 -1.789 2.054 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.989 -0.836 4.032 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.004 -0.390 2.639 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.655 -2.103 2.974 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.208 -2.433 4.405 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.235 -0.715 4.268 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.467 -1.919 4.715 1.00 0.00 H new ATOM 204 N THR A 12 -2.875 0.695 -0.506 1.00 0.00 N ATOM 205 CA THR A 12 -3.736 1.727 -1.071 1.00 0.00 C ATOM 206 C THR A 12 -4.531 1.186 -2.256 1.00 0.00 C ATOM 207 O THR A 12 -5.287 1.919 -2.895 1.00 0.00 O ATOM 208 CB THR A 12 -2.920 2.950 -1.531 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.548 2.583 -1.715 1.00 0.00 O ATOM 210 CG2 THR A 12 -3.013 4.079 -0.516 1.00 0.00 C ATOM 0 H THR A 12 -1.877 0.855 -0.646 1.00 0.00 H new ATOM 0 HA THR A 12 -4.423 2.035 -0.283 1.00 0.00 H new ATOM 0 HB THR A 12 -3.335 3.298 -2.477 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.495 1.796 -2.296 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.428 4.930 -0.864 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.055 4.378 -0.398 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.623 3.739 0.443 1.00 0.00 H new ATOM 218 N ASN A 13 -4.353 -0.101 -2.545 1.00 0.00 N ATOM 219 CA ASN A 13 -5.051 -0.741 -3.653 1.00 0.00 C ATOM 220 C ASN A 13 -6.340 -1.409 -3.181 1.00 0.00 C ATOM 221 O ASN A 13 -7.402 -1.209 -3.771 1.00 0.00 O ATOM 222 CB ASN A 13 -4.143 -1.773 -4.326 1.00 0.00 C ATOM 223 CG ASN A 13 -2.855 -1.161 -4.842 1.00 0.00 C ATOM 224 OD1 ASN A 13 -2.844 -0.032 -5.334 1.00 0.00 O ATOM 225 ND2 ASN A 13 -1.760 -1.904 -4.732 1.00 0.00 N ATOM 0 H ASN A 13 -3.730 -0.720 -2.026 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.313 0.032 -4.376 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.907 -2.564 -3.614 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.678 -2.239 -5.154 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.864 -1.544 -5.062 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.815 -2.834 -4.318 1.00 0.00 H new ATOM 232 N TRP A 14 -6.246 -2.200 -2.113 1.00 0.00 N ATOM 233 CA TRP A 14 -7.416 -2.888 -1.574 1.00 0.00 C ATOM 234 C TRP A 14 -8.122 -2.030 -0.533 1.00 0.00 C ATOM 235 O TRP A 14 -9.350 -2.022 -0.457 1.00 0.00 O ATOM 236 CB TRP A 14 -7.042 -4.247 -0.968 1.00 0.00 C ATOM 237 CG TRP A 14 -5.695 -4.287 -0.310 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.480 -4.275 -0.929 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.429 -4.369 1.096 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.474 -4.334 0.002 1.00 0.00 N ATOM 241 CE2 TRP A 14 -4.030 -4.395 1.253 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.236 -4.419 2.236 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.423 -4.469 2.504 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.632 -4.494 3.477 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.238 -4.518 3.603 1.00 0.00 C ATOM 0 H TRP A 14 -5.378 -2.379 -1.608 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.098 -3.063 -2.406 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.799 -4.524 -0.234 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.070 -5.001 -1.755 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.331 -4.226 -1.998 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.475 -4.333 -0.204 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.312 -4.399 2.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.348 -4.487 2.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.246 -4.535 4.365 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.797 -4.576 4.587 1.00 0.00 H new ATOM 256 N LEU A 15 -7.345 -1.301 0.262 1.00 0.00 N ATOM 257 CA LEU A 15 -7.918 -0.437 1.284 1.00 0.00 C ATOM 258 C LEU A 15 -8.793 0.629 0.630 1.00 0.00 C ATOM 259 O LEU A 15 -9.844 0.994 1.157 1.00 0.00 O ATOM 260 CB LEU A 15 -6.813 0.201 2.140 1.00 0.00 C ATOM 261 CG LEU A 15 -6.424 1.633 1.771 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.357 2.631 2.438 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.980 1.910 2.163 1.00 0.00 C ATOM 0 H LEU A 15 -6.326 -1.292 0.218 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.541 -1.038 1.946 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.135 0.190 3.181 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.923 -0.425 2.075 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.517 1.746 0.691 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.063 3.644 2.163 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.380 2.448 2.110 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.297 2.518 3.520 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.720 2.934 1.893 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.863 1.777 3.239 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.321 1.218 1.638 1.00 0.00 H new ATOM 275 N TRP A 16 -8.360 1.106 -0.536 1.00 0.00 N ATOM 276 CA TRP A 16 -9.113 2.110 -1.278 1.00 0.00 C ATOM 277 C TRP A 16 -10.458 1.530 -1.691 1.00 0.00 C ATOM 278 O TRP A 16 -11.434 2.254 -1.888 1.00 0.00 O ATOM 279 CB TRP A 16 -8.332 2.555 -2.517 1.00 0.00 C ATOM 280 CG TRP A 16 -8.114 4.036 -2.592 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.549 4.880 -3.574 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.402 4.849 -1.651 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.154 6.167 -3.300 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.449 6.174 -2.125 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.732 4.586 -0.453 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.851 7.230 -1.443 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.139 5.636 0.223 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.202 6.944 -0.273 1.00 0.00 C ATOM 0 H TRP A 16 -7.492 0.812 -0.985 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.272 2.979 -0.640 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.364 2.053 -2.525 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -8.867 2.230 -3.409 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.120 4.579 -4.440 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.353 6.984 -3.877 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.678 3.581 -0.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.898 8.239 -1.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.618 5.444 1.150 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.729 7.743 0.279 1.00 0.00 H new ATOM 299 N TYR A 17 -10.491 0.207 -1.808 1.00 0.00 N ATOM 300 CA TYR A 17 -11.700 -0.510 -2.184 1.00 0.00 C ATOM 301 C TYR A 17 -12.594 -0.708 -0.962 1.00 0.00 C ATOM 302 O TYR A 17 -13.819 -0.770 -1.075 1.00 0.00 O ATOM 303 CB TYR A 17 -11.324 -1.861 -2.813 1.00 0.00 C ATOM 304 CG TYR A 17 -12.269 -2.994 -2.474 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.420 -3.209 -3.220 1.00 0.00 C ATOM 306 CD2 TYR A 17 -12.005 -3.850 -1.411 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.284 -4.245 -2.917 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.864 -4.888 -1.102 1.00 0.00 C ATOM 309 CZ TYR A 17 -14.001 -5.081 -1.857 1.00 0.00 C ATOM 310 OH TYR A 17 -14.858 -6.113 -1.552 1.00 0.00 O ATOM 0 H TYR A 17 -9.684 -0.395 -1.645 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.254 0.074 -2.919 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.288 -1.746 -3.896 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.320 -2.132 -2.488 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.644 -2.556 -4.051 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.115 -3.702 -0.817 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.175 -4.399 -3.507 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.645 -5.545 -0.273 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.513 -6.607 -0.779 1.00 0.00 H new ATOM 320 N ILE A 18 -11.966 -0.803 0.207 1.00 0.00 N ATOM 321 CA ILE A 18 -12.691 -0.991 1.458 1.00 0.00 C ATOM 322 C ILE A 18 -13.336 0.313 1.919 1.00 0.00 C ATOM 323 O ILE A 18 -14.557 0.462 1.879 1.00 0.00 O ATOM 324 CB ILE A 18 -11.761 -1.515 2.571 1.00 0.00 C ATOM 325 CG1 ILE A 18 -11.051 -2.791 2.114 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.550 -1.770 3.848 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.744 -3.048 2.833 1.00 0.00 C ATOM 0 H ILE A 18 -10.953 -0.752 0.313 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.469 -1.730 1.268 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.007 -0.756 2.779 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.715 -3.642 2.269 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.860 -2.727 1.043 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.878 -2.139 4.623 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -13.013 -0.841 4.181 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.324 -2.512 3.655 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.297 -3.969 2.458 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.062 -2.216 2.657 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.930 -3.145 3.903 1.00 0.00 H new