USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 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= -0.669 X(o=-0.67,f=-0.18) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0898 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.0362 F(o=-1.1,f=-0.036) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -2.926 0.284 1.641 1.00 0.00 N ATOM 128 CA TRP A 8 -1.740 -0.554 1.765 1.00 0.00 C ATOM 129 C TRP A 8 -1.227 -0.978 0.392 1.00 0.00 C ATOM 130 O TRP A 8 -0.028 -1.193 0.208 1.00 0.00 O ATOM 131 CB TRP A 8 -2.055 -1.777 2.633 1.00 0.00 C ATOM 132 CG TRP A 8 -2.383 -3.006 1.847 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.614 -3.401 1.416 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.459 -3.995 1.396 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.511 -4.586 0.725 1.00 0.00 N ATOM 136 CE2 TRP A 8 -2.195 -4.970 0.699 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.079 -4.148 1.516 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.592 -6.086 0.124 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.519 -5.250 0.946 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.235 -6.209 0.256 1.00 0.00 C ATOM 0 HA TRP A 8 -0.952 0.024 2.248 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.199 -1.985 3.275 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.894 -1.540 3.287 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.534 -2.863 1.591 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.286 -5.095 0.301 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.511 -3.415 2.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.173 -6.826 -0.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.588 -5.377 1.032 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.264 -7.062 -0.180 1.00 0.00 H new ATOM 151 N PHE A 9 -2.138 -1.089 -0.569 1.00 0.00 N ATOM 152 CA PHE A 9 -1.769 -1.478 -1.925 1.00 0.00 C ATOM 153 C PHE A 9 -0.845 -0.436 -2.542 1.00 0.00 C ATOM 154 O PHE A 9 -0.066 -0.736 -3.447 1.00 0.00 O ATOM 155 CB PHE A 9 -3.021 -1.645 -2.791 1.00 0.00 C ATOM 156 CG PHE A 9 -3.333 -3.072 -3.165 1.00 0.00 C ATOM 157 CD1 PHE A 9 -2.336 -4.037 -3.207 1.00 0.00 C ATOM 158 CD2 PHE A 9 -4.631 -3.443 -3.480 1.00 0.00 C ATOM 159 CE1 PHE A 9 -2.629 -5.342 -3.553 1.00 0.00 C ATOM 160 CE2 PHE A 9 -4.929 -4.747 -3.827 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.927 -5.698 -3.863 1.00 0.00 C ATOM 0 H PHE A 9 -3.134 -0.916 -0.435 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.243 -2.432 -1.879 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.875 -1.227 -2.258 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.897 -1.062 -3.703 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.319 -3.764 -2.966 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.418 -2.704 -3.454 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.844 -6.083 -3.581 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.945 -5.023 -4.070 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.158 -6.718 -4.133 1.00 0.00 H new ATOM 171 N ASN A 10 -0.935 0.791 -2.038 1.00 0.00 N ATOM 172 CA ASN A 10 -0.108 1.885 -2.528 1.00 0.00 C ATOM 173 C ASN A 10 1.176 1.988 -1.717 1.00 0.00 C ATOM 174 O ASN A 10 2.142 2.627 -2.136 1.00 0.00 O ATOM 175 CB ASN A 10 -0.882 3.204 -2.462 1.00 0.00 C ATOM 176 CG ASN A 10 -0.006 4.409 -2.745 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.175 4.804 -3.897 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.543 5.002 -1.690 1.00 0.00 N ATOM 0 H ASN A 10 -1.575 1.052 -1.288 1.00 0.00 H new ATOM 0 HA ASN A 10 0.154 1.682 -3.566 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.700 3.177 -3.182 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.330 3.309 -1.474 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.141 5.818 -1.818 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.366 4.641 -0.753 1.00 0.00 H new ATOM 185 N ILE A 11 1.177 1.352 -0.553 1.00 0.00 N ATOM 186 CA ILE A 11 2.339 1.366 0.326 1.00 0.00 C ATOM 187 C ILE A 11 3.420 0.416 -0.176 1.00 0.00 C ATOM 188 O ILE A 11 4.607 0.645 0.044 1.00 0.00 O ATOM 189 CB ILE A 11 1.960 0.985 1.772 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.753 1.807 2.235 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.148 1.198 2.703 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.343 1.539 3.669 1.00 0.00 C ATOM 0 H ILE A 11 0.385 0.819 -0.195 1.00 0.00 H new ATOM 0 HA ILE A 11 2.726 2.385 0.321 1.00 0.00 H new ATOM 0 HB ILE A 11 1.689 -0.070 1.800 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.983 2.867 2.125 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.092 1.595 1.580 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.867 0.925 3.720 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.981 0.575 2.378 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.447 2.246 2.678 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.518 2.158 3.923 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.080 0.487 3.782 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.172 1.779 4.335 1.00 0.00 H new ATOM 204 N THR A 12 3.006 -0.647 -0.856 1.00 0.00 N ATOM 205 CA THR A 12 3.948 -1.625 -1.390 1.00 0.00 C ATOM 206 C THR A 12 4.824 -1.011 -2.480 1.00 0.00 C ATOM 207 O THR A 12 5.703 -1.674 -3.029 1.00 0.00 O ATOM 208 CB THR A 12 3.217 -2.851 -1.967 1.00 0.00 C ATOM 209 OG1 THR A 12 1.902 -2.479 -2.395 1.00 0.00 O ATOM 210 CG2 THR A 12 3.122 -3.962 -0.932 1.00 0.00 C ATOM 0 H THR A 12 2.026 -0.854 -1.051 1.00 0.00 H new ATOM 0 HA THR A 12 4.577 -1.943 -0.559 1.00 0.00 H new ATOM 0 HB THR A 12 3.788 -3.218 -2.820 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.443 -3.263 -2.762 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.602 -4.817 -1.363 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.125 -4.263 -0.628 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.572 -3.603 -0.062 1.00 0.00 H new ATOM 218 N ASN A 13 4.575 0.259 -2.790 1.00 0.00 N ATOM 219 CA ASN A 13 5.339 0.961 -3.816 1.00 0.00 C ATOM 220 C ASN A 13 6.549 1.673 -3.213 1.00 0.00 C ATOM 221 O ASN A 13 7.644 1.634 -3.776 1.00 0.00 O ATOM 222 CB ASN A 13 4.450 1.972 -4.543 1.00 0.00 C ATOM 223 CG ASN A 13 3.412 1.304 -5.423 1.00 0.00 C ATOM 224 OD1 ASN A 13 2.210 1.121 -4.887 1.00 0.00 O flip ATOM 225 ND2 ASN A 13 3.686 0.956 -6.572 1.00 0.00 N flip ATOM 0 H ASN A 13 3.850 0.822 -2.345 1.00 0.00 H new ATOM 0 HA ASN A 13 5.698 0.220 -4.530 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.948 2.603 -3.810 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.073 2.626 -5.153 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.622 1.116 -6.944 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.977 0.508 -7.152 1.00 0.00 H new ATOM 232 N TRP A 14 6.349 2.320 -2.066 1.00 0.00 N ATOM 233 CA TRP A 14 7.434 3.035 -1.397 1.00 0.00 C ATOM 234 C TRP A 14 8.020 2.201 -0.265 1.00 0.00 C ATOM 235 O TRP A 14 9.237 2.159 -0.085 1.00 0.00 O ATOM 236 CB TRP A 14 6.965 4.392 -0.860 1.00 0.00 C ATOM 237 CG TRP A 14 5.576 4.385 -0.294 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.409 4.286 -0.991 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.211 4.500 1.086 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.340 4.326 -0.132 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.805 4.459 1.150 1.00 0.00 C ATOM 242 CE3 TRP A 14 5.935 4.631 2.274 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.112 4.546 2.355 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.246 4.717 3.469 1.00 0.00 C ATOM 245 CH2 TRP A 14 3.846 4.674 3.501 1.00 0.00 C ATOM 0 H TRP A 14 5.452 2.364 -1.583 1.00 0.00 H new ATOM 0 HA TRP A 14 8.211 3.212 -2.141 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.658 4.723 -0.087 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.013 5.125 -1.666 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.336 4.190 -2.064 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.359 4.266 -0.404 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.014 4.664 2.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.033 4.513 2.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.796 4.819 4.393 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.336 4.743 4.451 1.00 0.00 H new ATOM 256 N LEU A 15 7.155 1.532 0.491 1.00 0.00 N ATOM 257 CA LEU A 15 7.610 0.694 1.593 1.00 0.00 C ATOM 258 C LEU A 15 8.594 -0.346 1.072 1.00 0.00 C ATOM 259 O LEU A 15 9.577 -0.676 1.736 1.00 0.00 O ATOM 260 CB LEU A 15 6.419 0.022 2.295 1.00 0.00 C ATOM 261 CG LEU A 15 6.137 -1.427 1.893 1.00 0.00 C ATOM 262 CD1 LEU A 15 6.996 -2.386 2.702 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.663 -1.755 2.075 1.00 0.00 C ATOM 0 H LEU A 15 6.143 1.554 0.362 1.00 0.00 H new ATOM 0 HA LEU A 15 8.116 1.319 2.329 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.592 0.053 3.371 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.525 0.614 2.098 1.00 0.00 H new ATOM 0 HG LEU A 15 6.390 -1.543 0.839 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.780 -3.411 2.400 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.049 -2.170 2.524 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.775 -2.266 3.763 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.482 -2.790 1.784 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.386 -1.618 3.120 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.063 -1.092 1.451 1.00 0.00 H new ATOM 275 N TRP A 16 8.330 -0.843 -0.135 1.00 0.00 N ATOM 276 CA TRP A 16 9.201 -1.825 -0.764 1.00 0.00 C ATOM 277 C TRP A 16 10.580 -1.220 -0.971 1.00 0.00 C ATOM 278 O TRP A 16 11.601 -1.897 -0.846 1.00 0.00 O ATOM 279 CB TRP A 16 8.616 -2.272 -2.105 1.00 0.00 C ATOM 280 CG TRP A 16 8.425 -3.755 -2.212 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.991 -4.586 -3.135 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.610 -4.581 -1.373 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.581 -5.880 -2.918 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.732 -5.902 -1.843 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.789 -4.333 -0.268 1.00 0.00 C ATOM 286 CZ2 TRP A 16 7.066 -6.970 -1.247 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.128 -5.394 0.322 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.270 -6.698 -0.168 1.00 0.00 C ATOM 0 H TRP A 16 7.519 -0.580 -0.694 1.00 0.00 H new ATOM 0 HA TRP A 16 9.283 -2.697 -0.115 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.656 -1.779 -2.256 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.274 -1.940 -2.908 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.663 -4.273 -3.921 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.863 -6.692 -3.468 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.674 -3.331 0.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.174 -7.977 -1.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.491 -5.214 1.175 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.740 -7.505 0.316 1.00 0.00 H new ATOM 299 N TYR A 17 10.592 0.075 -1.273 1.00 0.00 N ATOM 300 CA TYR A 17 11.831 0.807 -1.482 1.00 0.00 C ATOM 301 C TYR A 17 12.599 0.915 -0.168 1.00 0.00 C ATOM 302 O TYR A 17 13.826 0.822 -0.142 1.00 0.00 O ATOM 303 CB TYR A 17 11.523 2.201 -2.046 1.00 0.00 C ATOM 304 CG TYR A 17 12.493 3.276 -1.603 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.745 3.395 -2.192 1.00 0.00 C ATOM 306 CD2 TYR A 17 12.154 4.170 -0.594 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.633 4.375 -1.790 1.00 0.00 C ATOM 308 CE2 TYR A 17 13.036 5.153 -0.187 1.00 0.00 C ATOM 309 CZ TYR A 17 14.274 5.251 -0.788 1.00 0.00 C ATOM 310 OH TYR A 17 15.155 6.228 -0.385 1.00 0.00 O ATOM 0 H TYR A 17 9.749 0.640 -1.378 1.00 0.00 H new ATOM 0 HA TYR A 17 12.450 0.271 -2.201 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.527 2.150 -3.135 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.516 2.489 -1.744 1.00 0.00 H new ATOM 0 HD1 TYR A 17 14.030 2.710 -2.977 1.00 0.00 H new ATOM 0 HD2 TYR A 17 11.186 4.095 -0.121 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.603 4.454 -2.258 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.758 5.841 0.598 1.00 0.00 H new ATOM 0 HH TYR A 17 14.748 6.762 0.329 1.00 0.00 H new ATOM 320 N ILE A 18 11.859 1.104 0.921 1.00 0.00 N ATOM 321 CA ILE A 18 12.456 1.217 2.246 1.00 0.00 C ATOM 322 C ILE A 18 13.028 -0.123 2.698 1.00 0.00 C ATOM 323 O ILE A 18 14.032 -0.175 3.408 1.00 0.00 O ATOM 324 CB ILE A 18 11.425 1.704 3.287 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.837 3.052 2.864 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.064 1.808 4.664 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.393 3.238 3.278 1.00 0.00 C ATOM 0 H ILE A 18 10.842 1.182 0.910 1.00 0.00 H new ATOM 0 HA ILE A 18 13.260 1.950 2.176 1.00 0.00 H new ATOM 0 HB ILE A 18 10.616 0.975 3.340 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.437 3.853 3.297 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.911 3.148 1.781 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.322 2.153 5.384 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.437 0.830 4.967 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.892 2.516 4.628 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.042 4.215 2.945 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.781 2.459 2.824 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.315 3.175 4.363 1.00 0.00 H new