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= -0.181 X(o=-0.18,f=-0.18) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0163 USER MOD Single : A 13 ASN : amide:sc= -0.404 X(o=-0.4,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 2.947 0.411 -2.260 1.00 0.00 N ATOM 128 CA TRP A 8 1.797 -0.468 -2.422 1.00 0.00 C ATOM 129 C TRP A 8 1.338 -0.988 -1.063 1.00 0.00 C ATOM 130 O TRP A 8 0.149 -1.225 -0.846 1.00 0.00 O ATOM 131 CB TRP A 8 2.140 -1.624 -3.370 1.00 0.00 C ATOM 132 CG TRP A 8 2.471 -2.906 -2.670 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.707 -3.336 -2.289 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.548 -3.922 -2.269 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.609 -4.561 -1.671 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.292 -4.941 -1.649 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.163 -4.065 -2.375 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.695 -6.090 -1.136 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.428 -5.203 -1.866 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.336 -6.204 -1.253 1.00 0.00 C ATOM 0 HA TRP A 8 0.977 0.097 -2.864 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.297 -1.794 -4.039 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.986 -1.332 -3.992 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.628 -2.795 -2.449 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.388 -5.098 -1.291 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.435 -3.299 -2.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.283 -6.863 -0.663 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.499 -5.324 -1.942 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.157 -7.083 -0.865 1.00 0.00 H new ATOM 151 N PHE A 9 2.290 -1.150 -0.147 1.00 0.00 N ATOM 152 CA PHE A 9 1.986 -1.625 1.197 1.00 0.00 C ATOM 153 C PHE A 9 1.097 -0.620 1.916 1.00 0.00 C ATOM 154 O PHE A 9 0.383 -0.963 2.858 1.00 0.00 O ATOM 155 CB PHE A 9 3.275 -1.848 1.990 1.00 0.00 C ATOM 156 CG PHE A 9 3.316 -3.162 2.717 1.00 0.00 C ATOM 157 CD1 PHE A 9 3.794 -4.301 2.089 1.00 0.00 C ATOM 158 CD2 PHE A 9 2.877 -3.257 4.027 1.00 0.00 C ATOM 159 CE1 PHE A 9 3.834 -5.511 2.756 1.00 0.00 C ATOM 160 CE2 PHE A 9 2.914 -4.464 4.699 1.00 0.00 C ATOM 161 CZ PHE A 9 3.393 -5.592 4.062 1.00 0.00 C ATOM 0 H PHE A 9 3.278 -0.959 -0.313 1.00 0.00 H new ATOM 0 HA PHE A 9 1.458 -2.575 1.119 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.124 -1.793 1.309 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.392 -1.040 2.712 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.139 -4.243 1.067 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.501 -2.378 4.529 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.210 -6.392 2.256 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.569 -4.525 5.721 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.423 -6.537 4.585 1.00 0.00 H new ATOM 171 N ASN A 10 1.141 0.623 1.449 1.00 0.00 N ATOM 172 CA ASN A 10 0.337 1.690 2.026 1.00 0.00 C ATOM 173 C ASN A 10 -0.970 1.830 1.256 1.00 0.00 C ATOM 174 O ASN A 10 -1.935 2.424 1.738 1.00 0.00 O ATOM 175 CB ASN A 10 1.115 3.010 2.007 1.00 0.00 C ATOM 176 CG ASN A 10 0.209 4.226 2.027 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.386 4.555 3.053 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.102 4.901 0.889 1.00 0.00 N ATOM 0 H ASN A 10 1.729 0.916 0.668 1.00 0.00 H new ATOM 0 HA ASN A 10 0.108 1.441 3.062 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.782 3.046 2.868 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.742 3.044 1.116 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.492 5.729 0.841 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.614 4.592 0.063 1.00 0.00 H new ATOM 185 N ILE A 11 -0.990 1.259 0.058 1.00 0.00 N ATOM 186 CA ILE A 11 -2.172 1.294 -0.792 1.00 0.00 C ATOM 187 C ILE A 11 -3.255 0.378 -0.235 1.00 0.00 C ATOM 188 O ILE A 11 -4.446 0.638 -0.394 1.00 0.00 O ATOM 189 CB ILE A 11 -1.840 0.875 -2.240 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.749 1.785 -2.816 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.092 0.916 -3.107 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.457 1.544 -4.283 1.00 0.00 C ATOM 0 H ILE A 11 -0.196 0.764 -0.348 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.534 2.322 -0.805 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.467 -0.149 -2.232 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.049 2.824 -2.682 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.168 1.642 -2.245 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.840 0.618 -4.125 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.837 0.231 -2.702 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.496 1.928 -3.115 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.325 2.226 -4.615 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.125 0.515 -4.424 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.361 1.717 -4.867 1.00 0.00 H new ATOM 204 N THR A 12 -2.829 -0.690 0.433 1.00 0.00 N ATOM 205 CA THR A 12 -3.757 -1.644 1.030 1.00 0.00 C ATOM 206 C THR A 12 -4.548 -1.000 2.165 1.00 0.00 C ATOM 207 O THR A 12 -5.415 -1.632 2.765 1.00 0.00 O ATOM 208 CB THR A 12 -3.017 -2.879 1.576 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.705 -2.509 2.015 1.00 0.00 O ATOM 210 CG2 THR A 12 -2.913 -3.966 0.517 1.00 0.00 C ATOM 0 H THR A 12 -1.845 -0.917 0.574 1.00 0.00 H new ATOM 0 HA THR A 12 -4.442 -1.957 0.242 1.00 0.00 H new ATOM 0 HB THR A 12 -3.587 -3.270 2.418 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.241 -3.299 2.362 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.386 -4.826 0.929 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.913 -4.268 0.206 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.365 -3.584 -0.344 1.00 0.00 H new ATOM 218 N ASN A 13 -4.237 0.261 2.455 1.00 0.00 N ATOM 219 CA ASN A 13 -4.915 0.992 3.520 1.00 0.00 C ATOM 220 C ASN A 13 -6.182 1.669 3.003 1.00 0.00 C ATOM 221 O ASN A 13 -7.250 1.539 3.601 1.00 0.00 O ATOM 222 CB ASN A 13 -3.977 2.037 4.127 1.00 0.00 C ATOM 223 CG ASN A 13 -2.976 1.426 5.088 1.00 0.00 C ATOM 224 OD1 ASN A 13 -2.963 1.747 6.276 1.00 0.00 O ATOM 225 ND2 ASN A 13 -2.131 0.539 4.577 1.00 0.00 N ATOM 0 H ASN A 13 -3.520 0.797 1.967 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.199 0.275 4.290 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.443 2.550 3.327 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.566 2.790 4.650 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.435 0.094 5.175 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.177 0.303 3.586 1.00 0.00 H new ATOM 232 N TRP A 14 -6.060 2.391 1.890 1.00 0.00 N ATOM 233 CA TRP A 14 -7.206 3.083 1.305 1.00 0.00 C ATOM 234 C TRP A 14 -7.907 2.208 0.275 1.00 0.00 C ATOM 235 O TRP A 14 -9.136 2.170 0.222 1.00 0.00 O ATOM 236 CB TRP A 14 -6.791 4.411 0.665 1.00 0.00 C ATOM 237 CG TRP A 14 -5.455 4.381 -0.012 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.230 4.376 0.590 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.208 4.368 -1.422 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.239 4.356 -0.356 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.813 4.351 -1.601 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.032 4.366 -2.551 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.224 4.334 -2.863 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.447 4.349 -3.803 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.054 4.333 -3.950 1.00 0.00 C ATOM 0 H TRP A 14 -5.186 2.511 1.379 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.902 3.295 2.117 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.548 4.701 -0.064 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.777 5.183 1.435 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.066 4.386 1.657 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.237 4.346 -0.165 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.107 4.378 -2.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.150 4.322 -2.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.074 4.348 -4.682 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.627 4.320 -4.942 1.00 0.00 H new ATOM 256 N LEU A 15 -7.127 1.501 -0.539 1.00 0.00 N ATOM 257 CA LEU A 15 -7.698 0.625 -1.554 1.00 0.00 C ATOM 258 C LEU A 15 -8.631 -0.385 -0.893 1.00 0.00 C ATOM 259 O LEU A 15 -9.668 -0.746 -1.449 1.00 0.00 O ATOM 260 CB LEU A 15 -6.590 -0.080 -2.352 1.00 0.00 C ATOM 261 CG LEU A 15 -6.297 -1.526 -1.954 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.231 -2.483 -2.679 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.848 -1.876 -2.252 1.00 0.00 C ATOM 0 H LEU A 15 -6.107 1.518 -0.515 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.276 1.224 -2.258 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.862 -0.062 -3.407 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.671 0.498 -2.249 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.466 -1.626 -0.882 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.005 -3.507 -2.381 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.264 -2.249 -2.421 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.094 -2.380 -3.755 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.656 -2.909 -1.963 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.657 -1.756 -3.318 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.190 -1.214 -1.689 1.00 0.00 H new ATOM 275 N TRP A 16 -8.263 -0.817 0.312 1.00 0.00 N ATOM 276 CA TRP A 16 -9.077 -1.762 1.066 1.00 0.00 C ATOM 277 C TRP A 16 -10.408 -1.114 1.419 1.00 0.00 C ATOM 278 O TRP A 16 -11.452 -1.768 1.433 1.00 0.00 O ATOM 279 CB TRP A 16 -8.350 -2.195 2.341 1.00 0.00 C ATOM 280 CG TRP A 16 -8.121 -3.674 2.430 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.554 -4.512 3.417 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.400 -4.490 1.500 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.149 -5.798 3.156 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.439 -5.811 1.985 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.726 -4.231 0.303 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.831 -6.868 1.314 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.123 -5.282 -0.361 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.179 -6.586 0.145 1.00 0.00 C ATOM 0 H TRP A 16 -7.407 -0.527 0.785 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.255 -2.646 0.454 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.389 -1.683 2.392 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -8.929 -1.873 3.206 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.131 -4.208 4.278 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.345 -6.611 3.739 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.678 -3.228 -0.095 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.873 -7.875 1.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.599 -5.094 -1.287 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.698 -7.386 -0.399 1.00 0.00 H new ATOM 299 N TYR A 17 -10.355 0.187 1.687 1.00 0.00 N ATOM 300 CA TYR A 17 -11.544 0.956 2.023 1.00 0.00 C ATOM 301 C TYR A 17 -12.455 1.060 0.804 1.00 0.00 C ATOM 302 O TYR A 17 -13.680 1.072 0.926 1.00 0.00 O ATOM 303 CB TYR A 17 -11.139 2.354 2.521 1.00 0.00 C ATOM 304 CG TYR A 17 -12.005 3.481 1.997 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.220 3.787 2.598 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.608 4.236 0.900 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.013 4.813 2.121 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.395 5.265 0.418 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.597 5.548 1.032 1.00 0.00 C ATOM 310 OH TYR A 17 -14.384 6.571 0.554 1.00 0.00 O ATOM 0 H TYR A 17 -9.493 0.733 1.677 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.089 0.450 2.820 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.174 2.362 3.610 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.105 2.543 2.233 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.550 3.214 3.452 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.668 4.015 0.416 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -14.955 5.038 2.599 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.071 5.844 -0.434 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.945 6.989 -0.216 1.00 0.00 H new ATOM 320 N ILE A 18 -11.838 1.128 -0.373 1.00 0.00 N ATOM 321 CA ILE A 18 -12.576 1.225 -1.626 1.00 0.00 C ATOM 322 C ILE A 18 -13.225 -0.109 -1.978 1.00 0.00 C ATOM 323 O ILE A 18 -14.305 -0.150 -2.568 1.00 0.00 O ATOM 324 CB ILE A 18 -11.653 1.661 -2.784 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.929 2.961 -2.427 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.453 1.832 -4.067 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.603 3.133 -3.139 1.00 0.00 C ATOM 0 H ILE A 18 -10.824 1.118 -0.483 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.352 1.978 -1.487 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.907 0.882 -2.945 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.574 3.805 -2.670 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.760 2.989 -1.351 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.787 2.140 -4.873 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.927 0.886 -4.329 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.219 2.593 -3.919 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.148 4.076 -2.837 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.939 2.309 -2.876 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.767 3.138 -4.217 1.00 0.00 H new