USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 114 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 : X 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : X 24 GLN :FLIP amide:sc= -5.68! C(o=-12!,f=-5.7!) USER MOD Single : X 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N LEU X 14 27.407 7.191 -3.490 1.00 0.00 N ATOM 203 CA LEU X 14 26.977 5.798 -3.494 1.00 0.00 C ATOM 204 C LEU X 14 25.815 5.623 -2.529 1.00 0.00 C ATOM 205 O LEU X 14 24.856 4.906 -2.816 1.00 0.00 O ATOM 206 CB LEU X 14 28.124 4.866 -3.088 1.00 0.00 C ATOM 207 CG LEU X 14 29.378 5.677 -2.765 1.00 0.00 C ATOM 208 CD1 LEU X 14 30.456 4.742 -2.214 1.00 0.00 C ATOM 209 CD2 LEU X 14 29.892 6.344 -4.041 1.00 0.00 C ATOM 0 HA LEU X 14 26.664 5.538 -4.505 1.00 0.00 H new ATOM 0 HB2 LEU X 14 27.831 4.275 -2.220 1.00 0.00 H new ATOM 0 HB3 LEU X 14 28.334 4.164 -3.895 1.00 0.00 H new ATOM 0 HG LEU X 14 29.140 6.440 -2.024 1.00 0.00 H new ATOM 0 HD11 LEU X 14 31.353 5.317 -1.982 1.00 0.00 H new ATOM 0 HD12 LEU X 14 30.090 4.259 -1.308 1.00 0.00 H new ATOM 0 HD13 LEU X 14 30.694 3.983 -2.959 1.00 0.00 H new ATOM 0 HD21 LEU X 14 30.787 6.923 -3.814 1.00 0.00 H new ATOM 0 HD22 LEU X 14 30.133 5.579 -4.780 1.00 0.00 H new ATOM 0 HD23 LEU X 14 29.123 7.005 -4.441 1.00 0.00 H new ATOM 221 N ASP X 15 25.903 6.297 -1.386 1.00 0.00 N ATOM 222 CA ASP X 15 24.849 6.224 -0.386 1.00 0.00 C ATOM 223 C ASP X 15 23.651 7.043 -0.849 1.00 0.00 C ATOM 224 O ASP X 15 23.132 7.884 -0.115 1.00 0.00 O ATOM 225 CB ASP X 15 25.357 6.756 0.955 1.00 0.00 C ATOM 226 CG ASP X 15 25.528 8.269 0.881 1.00 0.00 C ATOM 227 OD1 ASP X 15 25.620 8.781 -0.222 1.00 0.00 O ATOM 228 OD2 ASP X 15 25.564 8.895 1.928 1.00 0.00 O ATOM 0 H ASP X 15 26.689 6.896 -1.132 1.00 0.00 H new ATOM 0 HA ASP X 15 24.549 5.184 -0.259 1.00 0.00 H new ATOM 0 HB2 ASP X 15 24.655 6.499 1.748 1.00 0.00 H new ATOM 0 HB3 ASP X 15 26.308 6.286 1.206 1.00 0.00 H new ATOM 246 N ARG X 17 23.037 6.815 -4.804 1.00 0.00 N ATOM 247 CA ARG X 17 23.003 6.320 -6.171 1.00 0.00 C ATOM 248 C ARG X 17 23.151 4.803 -6.163 1.00 0.00 C ATOM 249 O ARG X 17 22.793 4.124 -7.124 1.00 0.00 O ATOM 250 CB ARG X 17 24.139 6.950 -6.973 1.00 0.00 C ATOM 251 CG ARG X 17 24.061 6.526 -8.447 1.00 0.00 C ATOM 252 CD ARG X 17 22.736 6.985 -9.072 1.00 0.00 C ATOM 253 NE ARG X 17 22.280 8.227 -8.454 1.00 0.00 N ATOM 254 CZ ARG X 17 20.991 8.552 -8.432 1.00 0.00 C ATOM 255 NH1 ARG X 17 20.106 7.762 -8.980 1.00 0.00 N ATOM 256 NH2 ARG X 17 20.609 9.664 -7.865 1.00 0.00 N ATOM 0 HA ARG X 17 22.052 6.586 -6.633 1.00 0.00 H new ATOM 0 HB2 ARG X 17 24.085 8.036 -6.898 1.00 0.00 H new ATOM 0 HB3 ARG X 17 25.099 6.649 -6.553 1.00 0.00 H new ATOM 0 HG2 ARG X 17 24.897 6.955 -8.999 1.00 0.00 H new ATOM 0 HG3 ARG X 17 24.150 5.442 -8.524 1.00 0.00 H new ATOM 0 HD2 ARG X 17 22.865 7.132 -10.144 1.00 0.00 H new ATOM 0 HD3 ARG X 17 21.980 6.210 -8.945 1.00 0.00 H new ATOM 0 HE ARG X 17 22.963 8.856 -8.032 1.00 0.00 H new ATOM 0 HH11 ARG X 17 20.404 6.894 -9.426 1.00 0.00 H new ATOM 0 HH12 ARG X 17 19.118 8.013 -8.962 1.00 0.00 H new ATOM 0 HH21 ARG X 17 21.299 10.283 -7.439 1.00 0.00 H new ATOM 0 HH22 ARG X 17 19.620 9.914 -7.848 1.00 0.00 H new ATOM 270 N ARG X 18 23.659 4.285 -5.048 1.00 0.00 N ATOM 271 CA ARG X 18 23.834 2.852 -4.882 1.00 0.00 C ATOM 272 C ARG X 18 22.958 2.405 -3.731 1.00 0.00 C ATOM 273 O ARG X 18 23.100 1.306 -3.196 1.00 0.00 O ATOM 274 CB ARG X 18 25.296 2.533 -4.572 1.00 0.00 C ATOM 275 CG ARG X 18 25.562 1.052 -4.839 1.00 0.00 C ATOM 276 CD ARG X 18 26.516 0.501 -3.778 1.00 0.00 C ATOM 277 NE ARG X 18 27.773 1.242 -3.796 1.00 0.00 N ATOM 278 CZ ARG X 18 28.747 0.922 -4.642 1.00 0.00 C ATOM 279 NH1 ARG X 18 28.589 -0.070 -5.475 1.00 0.00 N ATOM 280 NH2 ARG X 18 29.861 1.600 -4.639 1.00 0.00 N ATOM 0 H ARG X 18 23.956 4.841 -4.246 1.00 0.00 H new ATOM 0 HA ARG X 18 23.556 2.332 -5.798 1.00 0.00 H new ATOM 0 HB2 ARG X 18 25.952 3.148 -5.188 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.519 2.772 -3.532 1.00 0.00 H new ATOM 0 HG2 ARG X 18 24.625 0.496 -4.824 1.00 0.00 H new ATOM 0 HG3 ARG X 18 25.993 0.923 -5.832 1.00 0.00 H new ATOM 0 HD2 ARG X 18 26.057 0.574 -2.792 1.00 0.00 H new ATOM 0 HD3 ARG X 18 26.706 -0.556 -3.963 1.00 0.00 H new ATOM 0 HE ARG X 18 27.906 2.019 -3.148 1.00 0.00 H new ATOM 0 HH11 ARG X 18 27.718 -0.600 -5.477 1.00 0.00 H new ATOM 0 HH12 ARG X 18 29.337 -0.315 -6.124 1.00 0.00 H new ATOM 0 HH21 ARG X 18 29.984 2.375 -3.988 1.00 0.00 H new ATOM 0 HH22 ARG X 18 30.609 1.355 -5.288 1.00 0.00 H new ATOM 294 N ALA X 19 22.062 3.303 -3.349 1.00 0.00 N ATOM 295 CA ALA X 19 21.155 3.062 -2.248 1.00 0.00 C ATOM 296 C ALA X 19 19.716 3.326 -2.672 1.00 0.00 C ATOM 297 O ALA X 19 18.791 2.655 -2.215 1.00 0.00 O ATOM 298 CB ALA X 19 21.539 3.986 -1.099 1.00 0.00 C ATOM 0 H ALA X 19 21.947 4.214 -3.794 1.00 0.00 H new ATOM 0 HA ALA X 19 21.227 2.021 -1.934 1.00 0.00 H new ATOM 0 HB1 ALA X 19 20.866 3.820 -0.258 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.563 3.777 -0.791 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.463 5.023 -1.425 1.00 0.00 H new ATOM 304 N GLN X 20 19.530 4.307 -3.555 1.00 0.00 N ATOM 305 CA GLN X 20 18.189 4.636 -4.031 1.00 0.00 C ATOM 306 C GLN X 20 17.771 3.666 -5.128 1.00 0.00 C ATOM 307 O GLN X 20 16.584 3.412 -5.330 1.00 0.00 O ATOM 308 CB GLN X 20 18.150 6.071 -4.563 1.00 0.00 C ATOM 309 CG GLN X 20 16.703 6.473 -4.852 1.00 0.00 C ATOM 310 CD GLN X 20 16.577 6.968 -6.290 1.00 0.00 C ATOM 311 OE1 GLN X 20 16.833 8.139 -6.569 1.00 0.00 O ATOM 312 NE2 GLN X 20 16.192 6.139 -7.222 1.00 0.00 N ATOM 0 H GLN X 20 20.277 4.878 -3.949 1.00 0.00 H new ATOM 0 HA GLN X 20 17.493 4.551 -3.196 1.00 0.00 H new ATOM 0 HB2 GLN X 20 18.588 6.752 -3.833 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.748 6.149 -5.471 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.041 5.622 -4.692 1.00 0.00 H new ATOM 0 HG3 GLN X 20 16.389 7.255 -4.161 1.00 0.00 H new ATOM 0 HE21 GLN X 20 15.981 5.169 -6.987 1.00 0.00 H new ATOM 0 HE22 GLN X 20 16.102 6.461 -8.186 1.00 0.00 H new ATOM 321 N ASP X 21 18.755 3.114 -5.825 1.00 0.00 N ATOM 322 CA ASP X 21 18.480 2.157 -6.886 1.00 0.00 C ATOM 323 C ASP X 21 18.477 0.748 -6.306 1.00 0.00 C ATOM 324 O ASP X 21 18.165 -0.225 -6.993 1.00 0.00 O ATOM 325 CB ASP X 21 19.545 2.264 -7.980 1.00 0.00 C ATOM 326 CG ASP X 21 20.441 1.030 -7.956 1.00 0.00 C ATOM 327 OD1 ASP X 21 21.076 0.804 -6.939 1.00 0.00 O ATOM 328 OD2 ASP X 21 20.480 0.331 -8.954 1.00 0.00 O ATOM 0 H ASP X 21 19.745 3.311 -5.676 1.00 0.00 H new ATOM 0 HA ASP X 21 17.505 2.375 -7.322 1.00 0.00 H new ATOM 0 HB2 ASP X 21 19.068 2.359 -8.956 1.00 0.00 H new ATOM 0 HB3 ASP X 21 20.144 3.162 -7.830 1.00 0.00 H new ATOM 333 N PHE X 22 18.836 0.660 -5.029 1.00 0.00 N ATOM 334 CA PHE X 22 18.889 -0.612 -4.332 1.00 0.00 C ATOM 335 C PHE X 22 17.753 -0.725 -3.323 1.00 0.00 C ATOM 336 O PHE X 22 16.861 -1.557 -3.467 1.00 0.00 O ATOM 337 CB PHE X 22 20.221 -0.723 -3.600 1.00 0.00 C ATOM 338 CG PHE X 22 20.461 -2.163 -3.256 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.681 -3.087 -4.277 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.450 -2.576 -1.921 1.00 0.00 C ATOM 341 CE1 PHE X 22 20.892 -4.429 -3.969 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.660 -3.921 -1.609 1.00 0.00 C ATOM 343 CZ PHE X 22 20.881 -4.851 -2.632 1.00 0.00 C ATOM 0 H PHE X 22 19.095 1.463 -4.456 1.00 0.00 H new ATOM 0 HA PHE X 22 18.788 -1.415 -5.062 1.00 0.00 H new ATOM 0 HB2 PHE X 22 21.029 -0.344 -4.226 1.00 0.00 H new ATOM 0 HB3 PHE X 22 20.207 -0.115 -2.695 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.688 -2.762 -5.307 1.00 0.00 H new ATOM 0 HD2 PHE X 22 20.280 -1.857 -1.133 1.00 0.00 H new ATOM 0 HE1 PHE X 22 21.064 -5.144 -4.760 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.652 -4.244 -0.578 1.00 0.00 H new ATOM 0 HZ PHE X 22 21.043 -5.891 -2.392 1.00 0.00 H new ATOM 353 N VAL X 23 17.797 0.116 -2.292 1.00 0.00 N ATOM 354 CA VAL X 23 16.770 0.097 -1.255 1.00 0.00 C ATOM 355 C VAL X 23 15.383 0.332 -1.843 1.00 0.00 C ATOM 356 O VAL X 23 14.395 0.392 -1.113 1.00 0.00 O ATOM 357 CB VAL X 23 17.063 1.176 -0.212 1.00 0.00 C ATOM 358 CG1 VAL X 23 15.978 1.155 0.868 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.428 0.912 0.428 1.00 0.00 C ATOM 0 H VAL X 23 18.528 0.814 -2.153 1.00 0.00 H new ATOM 0 HA VAL X 23 16.786 -0.888 -0.788 1.00 0.00 H new ATOM 0 HB VAL X 23 17.072 2.153 -0.695 1.00 0.00 H new ATOM 0 HG11 VAL X 23 16.189 1.925 1.610 1.00 0.00 H new ATOM 0 HG12 VAL X 23 15.007 1.347 0.412 1.00 0.00 H new ATOM 0 HG13 VAL X 23 15.965 0.178 1.352 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.636 1.682 1.171 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.421 -0.066 0.910 1.00 0.00 H new ATOM 0 HG23 VAL X 23 19.200 0.932 -0.341 1.00 0.00 H new ATOM 369 N GLN X 24 15.310 0.472 -3.162 1.00 0.00 N ATOM 370 CA GLN X 24 14.032 0.711 -3.819 1.00 0.00 C ATOM 371 C GLN X 24 13.334 -0.606 -4.125 1.00 0.00 C ATOM 372 O GLN X 24 12.113 -0.650 -4.261 1.00 0.00 O ATOM 373 CB GLN X 24 14.247 1.509 -5.106 1.00 0.00 C ATOM 374 CG GLN X 24 13.876 2.978 -4.875 1.00 0.00 C ATOM 375 CD GLN X 24 14.584 3.524 -3.634 1.00 0.00 C ATOM 376 OE1 GLN X 24 15.642 2.914 -3.172 1.00 0.00 O flip ATOM 377 NE2 GLN X 24 14.160 4.533 -3.073 1.00 0.00 N flip ATOM 0 H GLN X 24 16.112 0.425 -3.791 1.00 0.00 H new ATOM 0 HA GLN X 24 13.397 1.288 -3.147 1.00 0.00 H new ATOM 0 HB2 GLN X 24 15.287 1.433 -5.422 1.00 0.00 H new ATOM 0 HB3 GLN X 24 13.638 1.093 -5.909 1.00 0.00 H new ATOM 0 HG2 GLN X 24 14.152 3.570 -5.748 1.00 0.00 H new ATOM 0 HG3 GLN X 24 12.797 3.071 -4.755 1.00 0.00 H new ATOM 0 HE21 GLN X 24 13.333 5.009 -3.435 1.00 0.00 H new ATOM 0 HE22 GLN X 24 14.635 4.894 -2.246 1.00 0.00 H new ATOM 386 N TRP X 25 14.105 -1.685 -4.194 1.00 0.00 N ATOM 387 CA TRP X 25 13.525 -2.994 -4.441 1.00 0.00 C ATOM 388 C TRP X 25 13.479 -3.752 -3.133 1.00 0.00 C ATOM 389 O TRP X 25 12.516 -4.462 -2.840 1.00 0.00 O ATOM 390 CB TRP X 25 14.366 -3.791 -5.417 1.00 0.00 C ATOM 391 CG TRP X 25 14.550 -5.137 -4.819 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.735 -6.188 -5.012 1.00 0.00 C ATOM 393 CD2 TRP X 25 15.571 -5.568 -3.893 1.00 0.00 C ATOM 394 NE1 TRP X 25 14.216 -7.264 -4.278 1.00 0.00 N ATOM 395 CE2 TRP X 25 15.355 -6.923 -3.567 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.662 -4.914 -3.324 1.00 0.00 C ATOM 397 CZ2 TRP X 25 16.209 -7.602 -2.693 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.517 -5.580 -2.454 1.00 0.00 C ATOM 399 CH2 TRP X 25 17.299 -6.926 -2.134 1.00 0.00 C ATOM 0 H TRP X 25 15.119 -1.678 -4.084 1.00 0.00 H new ATOM 0 HA TRP X 25 12.529 -2.858 -4.862 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.872 -3.862 -6.386 1.00 0.00 H new ATOM 0 HB3 TRP X 25 15.328 -3.307 -5.585 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.853 -6.195 -5.635 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.785 -8.188 -4.264 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.845 -3.877 -3.562 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 16.029 -8.639 -2.451 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 18.356 -5.056 -2.021 1.00 0.00 H new ATOM 0 HH2 TRP X 25 17.968 -7.439 -1.460 1.00 0.00 H new ATOM 410 N LEU X 26 14.540 -3.596 -2.349 1.00 0.00 N ATOM 411 CA LEU X 26 14.624 -4.271 -1.072 1.00 0.00 C ATOM 412 C LEU X 26 13.320 -4.087 -0.304 1.00 0.00 C ATOM 413 O LEU X 26 12.837 -5.009 0.352 1.00 0.00 O ATOM 414 CB LEU X 26 15.794 -3.718 -0.246 1.00 0.00 C ATOM 415 CG LEU X 26 16.000 -4.566 1.026 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.765 -5.859 0.701 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.806 -3.753 2.041 1.00 0.00 C ATOM 0 H LEU X 26 15.344 -3.012 -2.578 1.00 0.00 H new ATOM 0 HA LEU X 26 14.794 -5.333 -1.250 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.705 -3.722 -0.845 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.597 -2.682 0.028 1.00 0.00 H new ATOM 0 HG LEU X 26 15.024 -4.829 1.434 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.899 -6.441 1.613 1.00 0.00 H new ATOM 0 HD12 LEU X 26 16.199 -6.444 -0.024 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.740 -5.609 0.283 1.00 0.00 H new ATOM 0 HD21 LEU X 26 16.957 -4.345 2.944 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.774 -3.492 1.612 1.00 0.00 H new ATOM 0 HD23 LEU X 26 16.263 -2.842 2.291 1.00 0.00 H new ATOM 429 N MET X 27 12.759 -2.880 -0.388 1.00 0.00 N ATOM 430 CA MET X 27 11.514 -2.580 0.308 1.00 0.00 C ATOM 431 C MET X 27 10.313 -2.862 -0.592 1.00 0.00 C ATOM 432 O MET X 27 10.387 -3.690 -1.499 1.00 0.00 O ATOM 433 CB MET X 27 11.505 -1.112 0.748 1.00 0.00 C ATOM 434 CG MET X 27 11.447 -0.203 -0.482 1.00 0.00 C ATOM 435 SD MET X 27 9.790 0.510 -0.626 1.00 0.00 S ATOM 436 CE MET X 27 10.237 1.915 -1.677 1.00 0.00 C ATOM 0 H MET X 27 13.144 -2.104 -0.926 1.00 0.00 H new ATOM 0 HA MET X 27 11.444 -3.220 1.188 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.647 -0.921 1.393 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.399 -0.892 1.332 1.00 0.00 H new ATOM 0 HG2 MET X 27 12.190 0.590 -0.397 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.689 -0.772 -1.380 1.00 0.00 H new ATOM 0 HE1 MET X 27 9.346 2.504 -1.895 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.967 2.538 -1.160 1.00 0.00 H new ATOM 0 HE3 MET X 27 10.667 1.550 -2.609 1.00 0.00 H new