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 -8.786 2.909 -2.638 1.00 0.00 N ATOM 125 CA TRP A 9 -8.090 2.794 -3.909 1.00 0.00 C ATOM 126 C TRP A 9 -6.946 3.811 -3.914 1.00 0.00 C ATOM 127 O TRP A 9 -5.819 3.481 -4.278 1.00 0.00 O ATOM 128 CB TRP A 9 -9.056 2.974 -5.081 1.00 0.00 C ATOM 129 CG TRP A 9 -9.229 4.428 -5.527 1.00 0.00 C ATOM 130 CD1 TRP A 9 -10.264 5.246 -5.290 1.00 0.00 C ATOM 131 CD2 TRP A 9 -8.293 5.206 -6.302 1.00 0.00 C ATOM 132 NE1 TRP A 9 -10.064 6.490 -5.853 1.00 0.00 N ATOM 133 CE2 TRP A 9 -8.827 6.465 -6.488 1.00 0.00 C ATOM 134 CE3 TRP A 9 -7.037 4.859 -6.829 1.00 0.00 C ATOM 135 CZ2 TRP A 9 -8.175 7.478 -7.201 1.00 0.00 C ATOM 136 CZ3 TRP A 9 -6.397 5.882 -7.539 1.00 0.00 C ATOM 137 CH2 TRP A 9 -6.921 7.154 -7.735 1.00 0.00 C ATOM 0 HA TRP A 9 -7.669 1.796 -4.030 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -8.699 2.385 -5.926 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -10.030 2.572 -4.801 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -11.144 4.967 -4.729 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -10.705 7.282 -5.811 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -6.600 3.880 -6.697 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -8.615 8.456 -7.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -5.428 5.667 -7.964 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -6.364 7.890 -8.296 1.00 0.00 H new ATOM 148 N ILE A 10 -7.277 5.028 -3.507 1.00 0.00 N ATOM 149 CA ILE A 10 -6.293 6.095 -3.461 1.00 0.00 C ATOM 150 C ILE A 10 -5.067 5.618 -2.679 1.00 0.00 C ATOM 151 O ILE A 10 -3.939 5.987 -3.001 1.00 0.00 O ATOM 152 CB ILE A 10 -6.916 7.376 -2.905 1.00 0.00 C ATOM 153 CG1 ILE A 10 -6.173 8.614 -3.413 1.00 0.00 C ATOM 154 CG2 ILE A 10 -6.985 7.335 -1.378 1.00 0.00 C ATOM 155 CD1 ILE A 10 -4.677 8.520 -3.102 1.00 0.00 C ATOM 0 H ILE A 10 -8.213 5.298 -3.206 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.954 6.344 -4.467 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.940 7.443 -3.271 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.319 8.715 -4.488 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.589 9.508 -2.950 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.432 8.258 -1.009 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.593 6.487 -1.064 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.979 7.231 -0.971 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.172 9.412 -3.473 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.534 8.444 -2.024 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.259 7.638 -3.587 1.00 0.00 H new ATOM 167 N LEU A 11 -5.330 4.806 -1.666 1.00 0.00 N ATOM 168 CA LEU A 11 -4.262 4.276 -0.835 1.00 0.00 C ATOM 169 C LEU A 11 -3.490 3.215 -1.621 1.00 0.00 C ATOM 170 O LEU A 11 -2.260 3.204 -1.614 1.00 0.00 O ATOM 171 CB LEU A 11 -4.822 3.769 0.496 1.00 0.00 C ATOM 172 CG LEU A 11 -4.266 4.438 1.755 1.00 0.00 C ATOM 173 CD1 LEU A 11 -2.776 4.138 1.923 1.00 0.00 C ATOM 174 CD2 LEU A 11 -4.551 5.941 1.749 1.00 0.00 C ATOM 0 H LEU A 11 -6.267 4.502 -1.402 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.552 5.062 -0.578 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.904 3.901 0.486 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.632 2.698 0.563 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.779 4.017 2.620 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.406 4.625 2.825 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.629 3.061 2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.229 4.513 1.058 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.145 6.392 2.655 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.083 6.397 0.876 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.628 6.107 1.712 1.00 0.00 H new ATOM 186 N VAL A 12 -4.243 2.348 -2.282 1.00 0.00 N ATOM 187 CA VAL A 12 -3.644 1.286 -3.072 1.00 0.00 C ATOM 188 C VAL A 12 -2.896 1.897 -4.257 1.00 0.00 C ATOM 189 O VAL A 12 -2.071 1.235 -4.884 1.00 0.00 O ATOM 190 CB VAL A 12 -4.717 0.280 -3.495 1.00 0.00 C ATOM 191 CG1 VAL A 12 -4.188 -0.661 -4.581 1.00 0.00 C ATOM 192 CG2 VAL A 12 -5.236 -0.508 -2.291 1.00 0.00 C ATOM 0 H VAL A 12 -5.263 2.359 -2.287 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.915 0.733 -2.479 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.554 0.839 -3.914 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.970 -1.366 -4.864 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.891 -0.079 -5.454 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.326 -1.209 -4.200 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.997 -1.215 -2.620 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.412 -1.051 -1.829 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.670 0.180 -1.565 1.00 0.00 H new ATOM 202 N LEU A 13 -3.212 3.155 -4.531 1.00 0.00 N ATOM 203 CA LEU A 13 -2.580 3.864 -5.631 1.00 0.00 C ATOM 204 C LEU A 13 -1.137 4.203 -5.250 1.00 0.00 C ATOM 205 O LEU A 13 -0.205 3.870 -5.980 1.00 0.00 O ATOM 206 CB LEU A 13 -3.413 5.083 -6.032 1.00 0.00 C ATOM 207 CG LEU A 13 -2.675 6.422 -6.052 1.00 0.00 C ATOM 208 CD1 LEU A 13 -1.555 6.415 -7.095 1.00 0.00 C ATOM 209 CD2 LEU A 13 -3.650 7.582 -6.267 1.00 0.00 C ATOM 0 H LEU A 13 -3.898 3.701 -4.010 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.536 3.232 -6.518 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.828 4.904 -7.024 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.255 5.165 -5.345 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.208 6.569 -5.078 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.046 7.379 -7.089 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.841 5.626 -6.857 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.979 6.235 -8.083 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.100 8.523 -6.277 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.165 7.453 -7.219 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.381 7.598 -5.458 1.00 0.00 H new ATOM 221 N PHE A 14 -0.999 4.862 -4.110 1.00 0.00 N ATOM 222 CA PHE A 14 0.315 5.250 -3.624 1.00 0.00 C ATOM 223 C PHE A 14 1.254 4.045 -3.561 1.00 0.00 C ATOM 224 O PHE A 14 2.386 4.108 -4.039 1.00 0.00 O ATOM 225 CB PHE A 14 0.123 5.807 -2.213 1.00 0.00 C ATOM 226 CG PHE A 14 -0.645 7.130 -2.164 1.00 0.00 C ATOM 227 CD1 PHE A 14 -0.372 8.108 -3.069 1.00 0.00 C ATOM 228 CD2 PHE A 14 -1.599 7.327 -1.216 1.00 0.00 C ATOM 229 CE1 PHE A 14 -1.085 9.335 -3.025 1.00 0.00 C ATOM 230 CE2 PHE A 14 -2.312 8.555 -1.172 1.00 0.00 C ATOM 231 CZ PHE A 14 -2.040 9.533 -2.076 1.00 0.00 C ATOM 0 H PHE A 14 -1.775 5.138 -3.508 1.00 0.00 H new ATOM 0 HA PHE A 14 0.758 5.986 -4.295 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.407 5.069 -1.611 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.101 5.950 -1.754 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.387 7.951 -3.821 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.815 6.551 -0.497 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.869 10.111 -3.745 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.071 8.712 -0.420 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.582 10.467 -2.041 1.00 0.00 H new ATOM 241 N VAL A 15 0.751 2.973 -2.966 1.00 0.00 N ATOM 242 CA VAL A 15 1.531 1.754 -2.834 1.00 0.00 C ATOM 243 C VAL A 15 1.723 1.125 -4.215 1.00 0.00 C ATOM 244 O VAL A 15 2.598 0.280 -4.399 1.00 0.00 O ATOM 245 CB VAL A 15 0.860 0.809 -1.834 1.00 0.00 C ATOM 246 CG1 VAL A 15 0.851 1.415 -0.429 1.00 0.00 C ATOM 247 CG2 VAL A 15 -0.557 0.450 -2.285 1.00 0.00 C ATOM 0 H VAL A 15 -0.188 2.923 -2.570 1.00 0.00 H new ATOM 0 HA VAL A 15 2.522 1.975 -2.437 1.00 0.00 H new ATOM 0 HB VAL A 15 1.443 -0.111 -1.799 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.369 0.724 0.262 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.876 1.597 -0.105 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.302 2.357 -0.442 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.011 -0.222 -1.557 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.155 1.358 -2.363 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.516 -0.042 -3.257 1.00 0.00 H new ATOM 257 N ALA A 16 0.890 1.559 -5.150 1.00 0.00 N ATOM 258 CA ALA A 16 0.958 1.048 -6.508 1.00 0.00 C ATOM 259 C ALA A 16 1.961 1.879 -7.311 1.00 0.00 C ATOM 260 O ALA A 16 2.652 1.352 -8.182 1.00 0.00 O ATOM 261 CB ALA A 16 -0.440 1.063 -7.129 1.00 0.00 C ATOM 0 H ALA A 16 0.165 2.259 -4.993 1.00 0.00 H new ATOM 0 HA ALA A 16 1.306 0.015 -6.513 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.390 0.680 -8.148 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.107 0.436 -6.538 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.821 2.084 -7.144 1.00 0.00 H new ATOM 267 N MET A 17 2.010 3.163 -6.989 1.00 0.00 N ATOM 268 CA MET A 17 2.917 4.072 -7.670 1.00 0.00 C ATOM 269 C MET A 17 4.369 3.796 -7.271 1.00 0.00 C ATOM 270 O MET A 17 5.279 3.946 -8.085 1.00 0.00 O ATOM 271 CB MET A 17 2.555 5.515 -7.317 1.00 0.00 C ATOM 272 CG MET A 17 2.776 6.444 -8.512 1.00 0.00 C ATOM 273 SD MET A 17 4.518 6.554 -8.886 1.00 0.00 S ATOM 274 CE MET A 17 4.456 6.501 -10.670 1.00 0.00 C ATOM 0 H MET A 17 1.436 3.596 -6.265 1.00 0.00 H new ATOM 0 HA MET A 17 2.819 3.917 -8.745 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.513 5.565 -7.001 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.160 5.850 -6.475 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.232 6.070 -9.379 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.380 7.435 -8.291 1.00 0.00 H new ATOM 0 HE1 MET A 17 5.468 6.560 -11.071 1.00 0.00 H new ATOM 0 HE2 MET A 17 3.992 5.568 -10.990 1.00 0.00 H new ATOM 0 HE3 MET A 17 3.870 7.343 -11.039 1.00 0.00 H new ATOM 284 N TRP A 18 4.540 3.400 -6.018 1.00 0.00 N ATOM 285 CA TRP A 18 5.866 3.104 -5.502 1.00 0.00 C ATOM 286 C TRP A 18 6.298 1.746 -6.060 1.00 0.00 C ATOM 287 O TRP A 18 7.394 1.615 -6.603 1.00 0.00 O ATOM 288 CB TRP A 18 5.882 3.154 -3.973 1.00 0.00 C ATOM 289 CG TRP A 18 5.232 4.408 -3.385 1.00 0.00 C ATOM 290 CD1 TRP A 18 5.253 5.655 -3.874 1.00 0.00 C ATOM 291 CD2 TRP A 18 4.460 4.486 -2.167 1.00 0.00 C ATOM 292 NE1 TRP A 18 4.554 6.528 -3.065 1.00 0.00 N ATOM 293 CE2 TRP A 18 4.055 5.795 -1.995 1.00 0.00 C ATOM 294 CE3 TRP A 18 4.113 3.484 -1.244 1.00 0.00 C ATOM 295 CZ2 TRP A 18 3.284 6.221 -0.907 1.00 0.00 C ATOM 296 CZ3 TRP A 18 3.343 3.927 -0.163 1.00 0.00 C ATOM 297 CH2 TRP A 18 2.928 5.240 0.026 1.00 0.00 C ATOM 0 H TRP A 18 3.783 3.277 -5.345 1.00 0.00 H new ATOM 0 HA TRP A 18 6.584 3.858 -5.826 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.367 2.275 -3.585 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.915 3.097 -3.629 1.00 0.00 H new ATOM 0 HD1 TRP A 18 5.754 5.941 -4.787 1.00 0.00 H new ATOM 0 HE1 TRP A 18 4.427 7.528 -3.223 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.417 2.454 -1.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 2.980 7.251 -0.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 3.050 3.197 0.577 1.00 0.00 H new ATOM 0 HH2 TRP A 18 2.334 5.502 0.889 1.00 0.00 H new ATOM 308 N SER A 19 5.414 0.771 -5.908 1.00 0.00 N ATOM 309 CA SER A 19 5.690 -0.571 -6.390 1.00 0.00 C ATOM 310 C SER A 19 5.963 -0.540 -7.895 1.00 0.00 C ATOM 311 O SER A 19 6.515 -1.490 -8.449 1.00 0.00 O ATOM 312 CB SER A 19 4.529 -1.518 -6.080 1.00 0.00 C ATOM 313 OG SER A 19 4.754 -2.268 -4.891 1.00 0.00 O ATOM 0 H SER A 19 4.506 0.884 -5.458 1.00 0.00 H new ATOM 0 HA SER A 19 6.575 -0.944 -5.874 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.609 -0.942 -5.976 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.385 -2.201 -6.917 1.00 0.00 H new ATOM 0 HG SER A 19 3.989 -2.859 -4.727 1.00 0.00 H new ATOM 319 N ASP A 20 5.564 0.560 -8.515 1.00 0.00 N ATOM 320 CA ASP A 20 5.758 0.727 -9.945 1.00 0.00 C ATOM 321 C ASP A 20 7.173 1.247 -10.206 1.00 0.00 C ATOM 322 O ASP A 20 7.833 0.814 -11.148 1.00 0.00 O ATOM 323 CB ASP A 20 4.769 1.742 -10.521 1.00 0.00 C ATOM 324 CG ASP A 20 5.140 2.298 -11.896 1.00 0.00 C ATOM 325 OD1 ASP A 20 4.664 1.810 -12.933 1.00 0.00 O ATOM 326 OD2 ASP A 20 5.967 3.288 -11.879 1.00 0.00 O ATOM 0 H ASP A 20 5.107 1.346 -8.053 1.00 0.00 H new ATOM 0 HA ASP A 20 5.600 -0.241 -10.421 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.788 1.272 -10.589 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.677 2.574 -9.822 1.00 0.00 H new