USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 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 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N TRP A 9 -8.815 3.234 -2.312 1.00 0.00 N ATOM 125 CA TRP A 9 -8.315 3.041 -3.662 1.00 0.00 C ATOM 126 C TRP A 9 -7.081 3.928 -3.839 1.00 0.00 C ATOM 127 O TRP A 9 -6.092 3.508 -4.440 1.00 0.00 O ATOM 128 CB TRP A 9 -9.407 3.323 -4.697 1.00 0.00 C ATOM 129 CG TRP A 9 -8.871 3.708 -6.077 1.00 0.00 C ATOM 130 CD1 TRP A 9 -8.812 4.928 -6.628 1.00 0.00 C ATOM 131 CD2 TRP A 9 -8.319 2.813 -7.065 1.00 0.00 C ATOM 132 NE1 TRP A 9 -8.263 4.886 -7.893 1.00 0.00 N ATOM 133 CE2 TRP A 9 -7.954 3.559 -8.168 1.00 0.00 C ATOM 134 CE3 TRP A 9 -8.134 1.420 -7.029 1.00 0.00 C ATOM 135 CZ2 TRP A 9 -7.382 2.999 -9.316 1.00 0.00 C ATOM 136 CZ3 TRP A 9 -7.560 0.875 -8.184 1.00 0.00 C ATOM 137 CH2 TRP A 9 -7.188 1.612 -9.302 1.00 0.00 C ATOM 0 HA TRP A 9 -8.024 2.003 -3.821 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -10.036 2.438 -4.797 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -10.044 4.127 -4.328 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -9.152 5.831 -6.143 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -8.112 5.682 -8.512 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -8.413 0.817 -6.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -7.105 3.604 -10.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -7.395 -0.192 -8.208 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -6.751 1.117 -10.157 1.00 0.00 H new ATOM 148 N ILE A 10 -7.178 5.136 -3.305 1.00 0.00 N ATOM 149 CA ILE A 10 -6.081 6.086 -3.397 1.00 0.00 C ATOM 150 C ILE A 10 -4.852 5.507 -2.693 1.00 0.00 C ATOM 151 O ILE A 10 -3.719 5.787 -3.083 1.00 0.00 O ATOM 152 CB ILE A 10 -6.509 7.453 -2.861 1.00 0.00 C ATOM 153 CG1 ILE A 10 -7.252 8.254 -3.934 1.00 0.00 C ATOM 154 CG2 ILE A 10 -5.312 8.221 -2.299 1.00 0.00 C ATOM 155 CD1 ILE A 10 -6.269 8.976 -4.856 1.00 0.00 C ATOM 0 H ILE A 10 -7.999 5.480 -2.807 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.806 6.250 -4.439 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.205 7.295 -2.037 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.883 7.586 -4.520 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.912 8.980 -3.459 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.644 9.189 -1.925 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.864 7.651 -1.485 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.573 8.370 -3.086 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.822 9.538 -5.609 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.656 9.661 -4.270 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.627 8.245 -5.347 1.00 0.00 H new ATOM 167 N LEU A 11 -5.116 4.710 -1.668 1.00 0.00 N ATOM 168 CA LEU A 11 -4.046 4.089 -0.906 1.00 0.00 C ATOM 169 C LEU A 11 -3.336 3.056 -1.782 1.00 0.00 C ATOM 170 O LEU A 11 -2.112 3.077 -1.906 1.00 0.00 O ATOM 171 CB LEU A 11 -4.584 3.518 0.406 1.00 0.00 C ATOM 172 CG LEU A 11 -4.081 4.189 1.686 1.00 0.00 C ATOM 173 CD1 LEU A 11 -2.570 4.007 1.844 1.00 0.00 C ATOM 174 CD2 LEU A 11 -4.489 5.663 1.728 1.00 0.00 C ATOM 0 H LEU A 11 -6.056 4.480 -1.347 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.301 4.831 -0.621 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.672 3.583 0.389 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.329 2.459 0.450 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.554 3.699 2.537 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.239 4.493 2.762 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.335 2.944 1.892 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.059 4.454 0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.119 6.117 2.648 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.063 6.183 0.870 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.576 5.741 1.696 1.00 0.00 H new ATOM 186 N VAL A 12 -4.133 2.174 -2.368 1.00 0.00 N ATOM 187 CA VAL A 12 -3.596 1.134 -3.228 1.00 0.00 C ATOM 188 C VAL A 12 -2.849 1.780 -4.396 1.00 0.00 C ATOM 189 O VAL A 12 -2.026 1.135 -5.044 1.00 0.00 O ATOM 190 CB VAL A 12 -4.719 0.199 -3.680 1.00 0.00 C ATOM 191 CG1 VAL A 12 -4.165 -0.961 -4.511 1.00 0.00 C ATOM 192 CG2 VAL A 12 -5.518 -0.319 -2.483 1.00 0.00 C ATOM 0 H VAL A 12 -5.148 2.159 -2.264 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.879 0.520 -2.684 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.397 0.772 -4.312 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.984 -1.611 -4.820 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.661 -0.568 -5.394 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.455 -1.531 -3.912 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.310 -0.981 -2.833 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.856 -0.868 -1.813 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.959 0.522 -1.948 1.00 0.00 H new ATOM 202 N LEU A 13 -3.162 3.046 -4.629 1.00 0.00 N ATOM 203 CA LEU A 13 -2.530 3.787 -5.709 1.00 0.00 C ATOM 204 C LEU A 13 -1.125 4.210 -5.276 1.00 0.00 C ATOM 205 O LEU A 13 -0.146 3.914 -5.959 1.00 0.00 O ATOM 206 CB LEU A 13 -3.416 4.954 -6.148 1.00 0.00 C ATOM 207 CG LEU A 13 -4.719 4.577 -6.855 1.00 0.00 C ATOM 208 CD1 LEU A 13 -4.954 5.463 -8.081 1.00 0.00 C ATOM 209 CD2 LEU A 13 -4.740 3.089 -7.212 1.00 0.00 C ATOM 0 H LEU A 13 -3.845 3.578 -4.089 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.416 3.155 -6.590 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.662 5.549 -5.268 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.837 5.594 -6.813 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.544 4.754 -6.165 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.887 5.174 -8.565 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.014 6.506 -7.770 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.128 5.341 -8.782 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.677 2.848 -7.713 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.905 2.862 -7.875 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.652 2.495 -6.302 1.00 0.00 H new ATOM 221 N PHE A 14 -1.070 4.896 -4.144 1.00 0.00 N ATOM 222 CA PHE A 14 0.199 5.363 -3.612 1.00 0.00 C ATOM 223 C PHE A 14 1.192 4.208 -3.471 1.00 0.00 C ATOM 224 O PHE A 14 2.388 4.382 -3.702 1.00 0.00 O ATOM 225 CB PHE A 14 -0.085 5.949 -2.227 1.00 0.00 C ATOM 226 CG PHE A 14 -0.995 7.179 -2.247 1.00 0.00 C ATOM 227 CD1 PHE A 14 -0.902 8.077 -3.263 1.00 0.00 C ATOM 228 CD2 PHE A 14 -1.897 7.372 -1.248 1.00 0.00 C ATOM 229 CE1 PHE A 14 -1.746 9.219 -3.281 1.00 0.00 C ATOM 230 CE2 PHE A 14 -2.742 8.514 -1.265 1.00 0.00 C ATOM 231 CZ PHE A 14 -2.648 9.414 -2.282 1.00 0.00 C ATOM 0 H PHE A 14 -1.884 5.140 -3.580 1.00 0.00 H new ATOM 0 HA PHE A 14 0.635 6.102 -4.284 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.544 5.180 -1.605 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.861 6.217 -1.756 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.186 7.922 -4.057 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.971 6.657 -0.442 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.672 9.933 -4.088 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.458 8.668 -0.472 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.290 10.283 -2.296 1.00 0.00 H new ATOM 241 N VAL A 15 0.661 3.055 -3.091 1.00 0.00 N ATOM 242 CA VAL A 15 1.486 1.873 -2.916 1.00 0.00 C ATOM 243 C VAL A 15 1.730 1.220 -4.279 1.00 0.00 C ATOM 244 O VAL A 15 2.719 0.511 -4.463 1.00 0.00 O ATOM 245 CB VAL A 15 0.832 0.924 -1.908 1.00 0.00 C ATOM 246 CG1 VAL A 15 0.625 1.615 -0.560 1.00 0.00 C ATOM 247 CG2 VAL A 15 -0.487 0.372 -2.451 1.00 0.00 C ATOM 0 H VAL A 15 -0.331 2.915 -2.899 1.00 0.00 H new ATOM 0 HA VAL A 15 2.459 2.143 -2.506 1.00 0.00 H new ATOM 0 HB VAL A 15 1.507 0.083 -1.752 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.159 0.919 0.138 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.588 1.936 -0.164 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.020 2.484 -0.692 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.931 -0.299 -1.716 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.172 1.196 -2.650 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.300 -0.175 -3.375 1.00 0.00 H new ATOM 257 N ALA A 16 0.814 1.483 -5.199 1.00 0.00 N ATOM 258 CA ALA A 16 0.919 0.932 -6.539 1.00 0.00 C ATOM 259 C ALA A 16 1.914 1.763 -7.352 1.00 0.00 C ATOM 260 O ALA A 16 2.633 1.227 -8.194 1.00 0.00 O ATOM 261 CB ALA A 16 -0.468 0.889 -7.183 1.00 0.00 C ATOM 0 H ALA A 16 -0.005 2.071 -5.043 1.00 0.00 H new ATOM 0 HA ALA A 16 1.295 -0.091 -6.505 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.390 0.476 -8.189 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.128 0.262 -6.583 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.876 1.898 -7.236 1.00 0.00 H new ATOM 267 N MET A 17 1.923 3.057 -7.070 1.00 0.00 N ATOM 268 CA MET A 17 2.818 3.966 -7.766 1.00 0.00 C ATOM 269 C MET A 17 4.266 3.760 -7.317 1.00 0.00 C ATOM 270 O MET A 17 5.194 3.909 -8.112 1.00 0.00 O ATOM 271 CB MET A 17 2.398 5.411 -7.485 1.00 0.00 C ATOM 272 CG MET A 17 2.762 6.325 -8.656 1.00 0.00 C ATOM 273 SD MET A 17 1.280 6.874 -9.486 1.00 0.00 S ATOM 274 CE MET A 17 1.897 8.349 -10.279 1.00 0.00 C ATOM 0 H MET A 17 1.326 3.498 -6.370 1.00 0.00 H new ATOM 0 HA MET A 17 2.755 3.761 -8.835 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.324 5.453 -7.307 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.886 5.765 -6.577 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.326 7.185 -8.295 1.00 0.00 H new ATOM 0 HG3 MET A 17 3.405 5.793 -9.357 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.094 8.821 -10.845 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.264 9.043 -9.522 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.711 8.086 -10.954 1.00 0.00 H new ATOM 284 N TRP A 18 4.416 3.421 -6.045 1.00 0.00 N ATOM 285 CA TRP A 18 5.735 3.192 -5.481 1.00 0.00 C ATOM 286 C TRP A 18 6.170 1.774 -5.855 1.00 0.00 C ATOM 287 O TRP A 18 7.363 1.476 -5.892 1.00 0.00 O ATOM 288 CB TRP A 18 5.737 3.440 -3.971 1.00 0.00 C ATOM 289 CG TRP A 18 6.665 2.508 -3.189 1.00 0.00 C ATOM 290 CD1 TRP A 18 7.943 2.204 -3.452 1.00 0.00 C ATOM 291 CD2 TRP A 18 6.331 1.766 -1.997 1.00 0.00 C ATOM 292 NE1 TRP A 18 8.456 1.324 -2.522 1.00 0.00 N ATOM 293 CE2 TRP A 18 7.445 1.049 -1.608 1.00 0.00 C ATOM 294 CE3 TRP A 18 5.129 1.702 -1.271 1.00 0.00 C ATOM 295 CZ2 TRP A 18 7.467 0.218 -0.482 1.00 0.00 C ATOM 296 CZ3 TRP A 18 5.167 0.867 -0.148 1.00 0.00 C ATOM 297 CH2 TRP A 18 6.280 0.138 0.256 1.00 0.00 C ATOM 0 H TRP A 18 3.645 3.299 -5.389 1.00 0.00 H new ATOM 0 HA TRP A 18 6.457 3.897 -5.892 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.033 4.472 -3.783 1.00 0.00 H new ATOM 0 HB3 TRP A 18 4.721 3.326 -3.593 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.502 2.599 -4.288 1.00 0.00 H new ATOM 0 HE1 TRP A 18 9.403 0.945 -2.507 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.246 2.254 -1.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.352 -0.332 -0.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.269 0.783 0.446 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.229 -0.487 1.135 1.00 0.00 H new ATOM 308 N SER A 19 5.179 0.937 -6.122 1.00 0.00 N ATOM 309 CA SER A 19 5.444 -0.443 -6.492 1.00 0.00 C ATOM 310 C SER A 19 6.135 -0.496 -7.855 1.00 0.00 C ATOM 311 O SER A 19 6.807 -1.476 -8.178 1.00 0.00 O ATOM 312 CB SER A 19 4.153 -1.263 -6.519 1.00 0.00 C ATOM 313 OG SER A 19 4.200 -2.365 -5.616 1.00 0.00 O ATOM 0 H SER A 19 4.191 1.188 -6.090 1.00 0.00 H new ATOM 0 HA SER A 19 6.103 -0.878 -5.741 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.310 -0.621 -6.263 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.978 -1.630 -7.530 1.00 0.00 H new ATOM 0 HG SER A 19 3.357 -2.862 -5.662 1.00 0.00 H new ATOM 319 N ASP A 20 5.948 0.570 -8.620 1.00 0.00 N ATOM 320 CA ASP A 20 6.546 0.657 -9.941 1.00 0.00 C ATOM 321 C ASP A 20 7.847 1.458 -9.857 1.00 0.00 C ATOM 322 O ASP A 20 8.802 1.176 -10.578 1.00 0.00 O ATOM 323 CB ASP A 20 5.614 1.371 -10.921 1.00 0.00 C ATOM 324 CG ASP A 20 5.530 2.889 -10.745 1.00 0.00 C ATOM 325 OD1 ASP A 20 6.529 3.606 -10.908 1.00 0.00 O ATOM 326 OD2 ASP A 20 4.365 3.338 -10.421 1.00 0.00 O ATOM 0 H ASP A 20 5.391 1.380 -8.350 1.00 0.00 H new ATOM 0 HA ASP A 20 6.732 -0.357 -10.294 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.946 1.156 -11.937 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.613 0.952 -10.817 1.00 0.00 H new