USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=0 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 K(o=0,f=-1.1!) USER MOD Single : X 24 GLN : amide:sc= -15.2! C(o=-15!,f=-7.4!) USER MOD Single : X 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N LEU X 14 27.319 6.971 -4.103 1.00 0.00 N ATOM 203 CA LEU X 14 26.916 5.593 -3.833 1.00 0.00 C ATOM 204 C LEU X 14 25.802 5.569 -2.797 1.00 0.00 C ATOM 205 O LEU X 14 24.799 4.874 -2.965 1.00 0.00 O ATOM 206 CB LEU X 14 28.095 4.749 -3.325 1.00 0.00 C ATOM 207 CG LEU X 14 29.440 5.419 -3.639 1.00 0.00 C ATOM 208 CD1 LEU X 14 30.567 4.599 -3.007 1.00 0.00 C ATOM 209 CD2 LEU X 14 29.654 5.474 -5.154 1.00 0.00 C ATOM 0 HA LEU X 14 26.563 5.164 -4.771 1.00 0.00 H new ATOM 0 HB2 LEU X 14 28.002 4.602 -2.249 1.00 0.00 H new ATOM 0 HB3 LEU X 14 28.062 3.761 -3.785 1.00 0.00 H new ATOM 0 HG LEU X 14 29.440 6.432 -3.237 1.00 0.00 H new ATOM 0 HD11 LEU X 14 31.526 5.069 -3.226 1.00 0.00 H new ATOM 0 HD12 LEU X 14 30.423 4.554 -1.927 1.00 0.00 H new ATOM 0 HD13 LEU X 14 30.556 3.589 -3.417 1.00 0.00 H new ATOM 0 HD21 LEU X 14 30.610 5.951 -5.369 1.00 0.00 H new ATOM 0 HD22 LEU X 14 29.654 4.462 -5.558 1.00 0.00 H new ATOM 0 HD23 LEU X 14 28.850 6.049 -5.614 1.00 0.00 H new ATOM 221 N ASP X 15 25.979 6.336 -1.728 1.00 0.00 N ATOM 222 CA ASP X 15 24.975 6.399 -0.674 1.00 0.00 C ATOM 223 C ASP X 15 23.775 7.211 -1.150 1.00 0.00 C ATOM 224 O ASP X 15 23.278 8.084 -0.438 1.00 0.00 O ATOM 225 CB ASP X 15 25.567 7.040 0.583 1.00 0.00 C ATOM 226 CG ASP X 15 24.638 6.811 1.769 1.00 0.00 C ATOM 227 OD1 ASP X 15 24.097 5.723 1.873 1.00 0.00 O ATOM 228 OD2 ASP X 15 24.481 7.728 2.559 1.00 0.00 O ATOM 0 H ASP X 15 26.801 6.918 -1.569 1.00 0.00 H new ATOM 0 HA ASP X 15 24.652 5.386 -0.435 1.00 0.00 H new ATOM 0 HB2 ASP X 15 26.548 6.614 0.791 1.00 0.00 H new ATOM 0 HB3 ASP X 15 25.711 8.109 0.424 1.00 0.00 H new ATOM 246 N ARG X 17 23.042 6.559 -4.962 1.00 0.00 N ATOM 247 CA ARG X 17 22.980 5.999 -6.304 1.00 0.00 C ATOM 248 C ARG X 17 23.183 4.494 -6.228 1.00 0.00 C ATOM 249 O ARG X 17 22.929 3.765 -7.187 1.00 0.00 O ATOM 250 CB ARG X 17 24.063 6.623 -7.182 1.00 0.00 C ATOM 251 CG ARG X 17 23.540 6.776 -8.613 1.00 0.00 C ATOM 252 CD ARG X 17 22.671 8.034 -8.713 1.00 0.00 C ATOM 253 NE ARG X 17 23.445 9.138 -9.273 1.00 0.00 N ATOM 254 CZ ARG X 17 23.551 9.306 -10.588 1.00 0.00 C ATOM 255 NH1 ARG X 17 22.963 8.474 -11.404 1.00 0.00 N ATOM 256 NH2 ARG X 17 24.244 10.305 -11.061 1.00 0.00 N ATOM 0 HA ARG X 17 22.005 6.215 -6.741 1.00 0.00 H new ATOM 0 HB2 ARG X 17 24.352 7.596 -6.784 1.00 0.00 H new ATOM 0 HB3 ARG X 17 24.956 5.998 -7.175 1.00 0.00 H new ATOM 0 HG2 ARG X 17 24.375 6.843 -9.311 1.00 0.00 H new ATOM 0 HG3 ARG X 17 22.959 5.898 -8.894 1.00 0.00 H new ATOM 0 HD2 ARG X 17 21.801 7.835 -9.339 1.00 0.00 H new ATOM 0 HD3 ARG X 17 22.297 8.306 -7.726 1.00 0.00 H new ATOM 0 HE ARG X 17 23.912 9.792 -8.645 1.00 0.00 H new ATOM 0 HH11 ARG X 17 22.421 7.693 -11.033 1.00 0.00 H new ATOM 0 HH12 ARG X 17 23.045 8.604 -12.412 1.00 0.00 H new ATOM 0 HH21 ARG X 17 24.703 10.955 -10.423 1.00 0.00 H new ATOM 0 HH22 ARG X 17 24.327 10.436 -12.069 1.00 0.00 H new ATOM 270 N ARG X 18 23.621 4.039 -5.058 1.00 0.00 N ATOM 271 CA ARG X 18 23.838 2.625 -4.816 1.00 0.00 C ATOM 272 C ARG X 18 22.983 2.224 -3.632 1.00 0.00 C ATOM 273 O ARG X 18 23.035 1.096 -3.144 1.00 0.00 O ATOM 274 CB ARG X 18 25.314 2.365 -4.504 1.00 0.00 C ATOM 275 CG ARG X 18 25.615 0.876 -4.669 1.00 0.00 C ATOM 276 CD ARG X 18 26.552 0.413 -3.552 1.00 0.00 C ATOM 277 NE ARG X 18 27.800 1.167 -3.593 1.00 0.00 N ATOM 278 CZ ARG X 18 28.794 0.806 -4.398 1.00 0.00 C ATOM 279 NH1 ARG X 18 28.661 -0.235 -5.174 1.00 0.00 N ATOM 280 NH2 ARG X 18 29.904 1.491 -4.412 1.00 0.00 N ATOM 0 H ARG X 18 23.833 4.638 -4.260 1.00 0.00 H new ATOM 0 HA ARG X 18 23.569 2.044 -5.698 1.00 0.00 H new ATOM 0 HB2 ARG X 18 25.946 2.951 -5.171 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.543 2.683 -3.487 1.00 0.00 H new ATOM 0 HG2 ARG X 18 24.689 0.302 -4.641 1.00 0.00 H new ATOM 0 HG3 ARG X 18 26.074 0.693 -5.641 1.00 0.00 H new ATOM 0 HD2 ARG X 18 26.069 0.548 -2.584 1.00 0.00 H new ATOM 0 HD3 ARG X 18 26.759 -0.652 -3.660 1.00 0.00 H new ATOM 0 HE ARG X 18 27.912 1.985 -2.994 1.00 0.00 H new ATOM 0 HH11 ARG X 18 27.794 -0.772 -5.163 1.00 0.00 H new ATOM 0 HH12 ARG X 18 29.424 -0.512 -5.792 1.00 0.00 H new ATOM 0 HH21 ARG X 18 30.009 2.304 -3.805 1.00 0.00 H new ATOM 0 HH22 ARG X 18 30.667 1.214 -5.030 1.00 0.00 H new ATOM 294 N ALA X 19 22.204 3.195 -3.178 1.00 0.00 N ATOM 295 CA ALA X 19 21.323 3.011 -2.044 1.00 0.00 C ATOM 296 C ALA X 19 19.875 3.227 -2.460 1.00 0.00 C ATOM 297 O ALA X 19 18.967 2.574 -1.946 1.00 0.00 O ATOM 298 CB ALA X 19 21.705 4.014 -0.961 1.00 0.00 C ATOM 0 H ALA X 19 22.168 4.129 -3.587 1.00 0.00 H new ATOM 0 HA ALA X 19 21.424 1.994 -1.664 1.00 0.00 H new ATOM 0 HB1 ALA X 19 21.049 3.887 -0.100 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.738 3.846 -0.658 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.601 5.027 -1.350 1.00 0.00 H new ATOM 304 N GLN X 20 19.665 4.148 -3.397 1.00 0.00 N ATOM 305 CA GLN X 20 18.318 4.437 -3.875 1.00 0.00 C ATOM 306 C GLN X 20 17.834 3.327 -4.800 1.00 0.00 C ATOM 307 O GLN X 20 16.879 2.617 -4.488 1.00 0.00 O ATOM 308 CB GLN X 20 18.300 5.773 -4.619 1.00 0.00 C ATOM 309 CG GLN X 20 16.852 6.182 -4.898 1.00 0.00 C ATOM 310 CD GLN X 20 16.822 7.451 -5.742 1.00 0.00 C ATOM 311 OE1 GLN X 20 17.838 8.135 -5.872 1.00 0.00 O ATOM 312 NE2 GLN X 20 15.711 7.809 -6.326 1.00 0.00 N ATOM 0 H GLN X 20 20.402 4.701 -3.835 1.00 0.00 H new ATOM 0 HA GLN X 20 17.651 4.497 -3.015 1.00 0.00 H new ATOM 0 HB2 GLN X 20 18.797 6.539 -4.024 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.852 5.688 -5.555 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.332 5.377 -5.418 1.00 0.00 H new ATOM 0 HG3 GLN X 20 16.325 6.348 -3.958 1.00 0.00 H new ATOM 0 HE21 GLN X 20 14.871 7.241 -6.217 1.00 0.00 H new ATOM 0 HE22 GLN X 20 15.683 8.657 -6.892 1.00 0.00 H new ATOM 321 N ASP X 21 18.505 3.178 -5.936 1.00 0.00 N ATOM 322 CA ASP X 21 18.138 2.146 -6.897 1.00 0.00 C ATOM 323 C ASP X 21 18.113 0.778 -6.221 1.00 0.00 C ATOM 324 O ASP X 21 17.700 -0.216 -6.819 1.00 0.00 O ATOM 325 CB ASP X 21 19.142 2.128 -8.053 1.00 0.00 C ATOM 326 CG ASP X 21 18.406 1.984 -9.380 1.00 0.00 C ATOM 327 OD1 ASP X 21 17.879 0.912 -9.629 1.00 0.00 O ATOM 328 OD2 ASP X 21 18.379 2.947 -10.128 1.00 0.00 O ATOM 0 H ASP X 21 19.300 3.754 -6.213 1.00 0.00 H new ATOM 0 HA ASP X 21 17.144 2.369 -7.285 1.00 0.00 H new ATOM 0 HB2 ASP X 21 19.728 3.047 -8.051 1.00 0.00 H new ATOM 0 HB3 ASP X 21 19.842 1.303 -7.925 1.00 0.00 H new ATOM 333 N PHE X 22 18.570 0.738 -4.973 1.00 0.00 N ATOM 334 CA PHE X 22 18.613 -0.504 -4.219 1.00 0.00 C ATOM 335 C PHE X 22 17.511 -0.551 -3.162 1.00 0.00 C ATOM 336 O PHE X 22 16.562 -1.325 -3.276 1.00 0.00 O ATOM 337 CB PHE X 22 19.970 -0.625 -3.534 1.00 0.00 C ATOM 338 CG PHE X 22 20.200 -2.064 -3.172 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.367 -3.010 -4.183 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.229 -2.457 -1.830 1.00 0.00 C ATOM 341 CE1 PHE X 22 20.564 -4.349 -3.859 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.430 -3.799 -1.503 1.00 0.00 C ATOM 343 CZ PHE X 22 20.596 -4.749 -2.517 1.00 0.00 C ATOM 0 H PHE X 22 18.915 1.553 -4.465 1.00 0.00 H new ATOM 0 HA PHE X 22 18.458 -1.332 -4.911 1.00 0.00 H new ATOM 0 HB2 PHE X 22 20.760 -0.271 -4.196 1.00 0.00 H new ATOM 0 HB3 PHE X 22 19.999 -0.001 -2.641 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.343 -2.703 -5.218 1.00 0.00 H new ATOM 0 HD2 PHE X 22 20.096 -1.724 -1.048 1.00 0.00 H new ATOM 0 HE1 PHE X 22 20.692 -5.080 -4.643 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.457 -4.104 -0.467 1.00 0.00 H new ATOM 0 HZ PHE X 22 20.748 -5.788 -2.265 1.00 0.00 H new ATOM 353 N VAL X 23 17.655 0.272 -2.129 1.00 0.00 N ATOM 354 CA VAL X 23 16.679 0.309 -1.044 1.00 0.00 C ATOM 355 C VAL X 23 15.269 0.582 -1.561 1.00 0.00 C ATOM 356 O VAL X 23 14.320 0.636 -0.780 1.00 0.00 O ATOM 357 CB VAL X 23 17.063 1.388 -0.032 1.00 0.00 C ATOM 358 CG1 VAL X 23 16.017 1.439 1.083 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.432 1.059 0.568 1.00 0.00 C ATOM 0 H VAL X 23 18.435 0.920 -2.019 1.00 0.00 H new ATOM 0 HA VAL X 23 16.683 -0.670 -0.566 1.00 0.00 H new ATOM 0 HB VAL X 23 17.107 2.356 -0.532 1.00 0.00 H new ATOM 0 HG11 VAL X 23 16.291 2.209 1.804 1.00 0.00 H new ATOM 0 HG12 VAL X 23 15.042 1.673 0.656 1.00 0.00 H new ATOM 0 HG13 VAL X 23 15.972 0.472 1.584 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.707 1.828 1.290 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.387 0.091 1.068 1.00 0.00 H new ATOM 0 HG23 VAL X 23 19.178 1.023 -0.226 1.00 0.00 H new ATOM 369 N GLN X 24 15.127 0.751 -2.872 1.00 0.00 N ATOM 370 CA GLN X 24 13.813 1.014 -3.442 1.00 0.00 C ATOM 371 C GLN X 24 13.070 -0.291 -3.699 1.00 0.00 C ATOM 372 O GLN X 24 11.850 -0.294 -3.865 1.00 0.00 O ATOM 373 CB GLN X 24 13.939 1.814 -4.744 1.00 0.00 C ATOM 374 CG GLN X 24 14.629 0.964 -5.810 1.00 0.00 C ATOM 375 CD GLN X 24 13.612 0.061 -6.496 1.00 0.00 C ATOM 376 OE1 GLN X 24 12.849 0.515 -7.348 1.00 0.00 O ATOM 377 NE2 GLN X 24 13.559 -1.200 -6.173 1.00 0.00 N ATOM 0 H GLN X 24 15.890 0.711 -3.547 1.00 0.00 H new ATOM 0 HA GLN X 24 13.244 1.605 -2.724 1.00 0.00 H new ATOM 0 HB2 GLN X 24 12.952 2.118 -5.091 1.00 0.00 H new ATOM 0 HB3 GLN X 24 14.510 2.726 -4.567 1.00 0.00 H new ATOM 0 HG2 GLN X 24 15.110 1.609 -6.546 1.00 0.00 H new ATOM 0 HG3 GLN X 24 15.414 0.361 -5.354 1.00 0.00 H new ATOM 0 HE21 GLN X 24 14.193 -1.573 -5.466 1.00 0.00 H new ATOM 0 HE22 GLN X 24 12.883 -1.815 -6.627 1.00 0.00 H new ATOM 386 N TRP X 25 13.802 -1.401 -3.700 1.00 0.00 N ATOM 387 CA TRP X 25 13.184 -2.703 -3.902 1.00 0.00 C ATOM 388 C TRP X 25 13.183 -3.452 -2.589 1.00 0.00 C ATOM 389 O TRP X 25 12.230 -4.154 -2.253 1.00 0.00 O ATOM 390 CB TRP X 25 13.958 -3.529 -4.910 1.00 0.00 C ATOM 391 CG TRP X 25 14.131 -4.875 -4.317 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.280 -5.905 -4.463 1.00 0.00 C ATOM 393 CD2 TRP X 25 15.189 -5.333 -3.448 1.00 0.00 C ATOM 394 NE1 TRP X 25 13.771 -6.994 -3.754 1.00 0.00 N ATOM 395 CE2 TRP X 25 14.956 -6.681 -3.108 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.325 -4.706 -2.940 1.00 0.00 C ATOM 397 CZ2 TRP X 25 15.839 -7.382 -2.279 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.211 -5.394 -2.117 1.00 0.00 C ATOM 399 CH2 TRP X 25 16.974 -6.732 -1.783 1.00 0.00 C ATOM 0 H TRP X 25 14.813 -1.424 -3.565 1.00 0.00 H new ATOM 0 HA TRP X 25 12.171 -2.545 -4.273 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.419 -3.589 -5.856 1.00 0.00 H new ATOM 0 HB3 TRP X 25 14.925 -3.073 -5.123 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.365 -5.889 -5.037 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.317 -7.907 -3.714 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.520 -3.673 -3.188 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 15.646 -8.414 -2.025 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 18.087 -4.892 -1.734 1.00 0.00 H new ATOM 0 HH2 TRP X 25 17.665 -7.261 -1.144 1.00 0.00 H new ATOM 410 N LEU X 26 14.276 -3.299 -1.850 1.00 0.00 N ATOM 411 CA LEU X 26 14.408 -3.969 -0.576 1.00 0.00 C ATOM 412 C LEU X 26 13.165 -3.715 0.274 1.00 0.00 C ATOM 413 O LEU X 26 12.724 -4.585 1.024 1.00 0.00 O ATOM 414 CB LEU X 26 15.652 -3.465 0.166 1.00 0.00 C ATOM 415 CG LEU X 26 15.904 -4.315 1.427 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.606 -5.633 1.066 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.793 -3.525 2.389 1.00 0.00 C ATOM 0 H LEU X 26 15.074 -2.721 -2.114 1.00 0.00 H new ATOM 0 HA LEU X 26 14.513 -5.039 -0.754 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.520 -3.512 -0.492 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.519 -2.420 0.444 1.00 0.00 H new ATOM 0 HG LEU X 26 14.945 -4.545 1.892 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.773 -6.216 1.972 1.00 0.00 H new ATOM 0 HD12 LEU X 26 15.980 -6.202 0.379 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.563 -5.417 0.591 1.00 0.00 H new ATOM 0 HD21 LEU X 26 16.977 -4.118 3.285 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.742 -3.297 1.903 1.00 0.00 H new ATOM 0 HD23 LEU X 26 16.294 -2.596 2.665 1.00 0.00 H new ATOM 429 N MET X 27 12.614 -2.507 0.155 1.00 0.00 N ATOM 430 CA MET X 27 11.430 -2.142 0.923 1.00 0.00 C ATOM 431 C MET X 27 10.161 -2.361 0.106 1.00 0.00 C ATOM 432 O MET X 27 9.058 -2.063 0.564 1.00 0.00 O ATOM 433 CB MET X 27 11.520 -0.675 1.347 1.00 0.00 C ATOM 434 CG MET X 27 11.388 0.222 0.116 1.00 0.00 C ATOM 435 SD MET X 27 9.676 0.792 -0.034 1.00 0.00 S ATOM 436 CE MET X 27 9.895 2.386 0.794 1.00 0.00 C ATOM 0 H MET X 27 12.966 -1.773 -0.460 1.00 0.00 H new ATOM 0 HA MET X 27 11.386 -2.778 1.807 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.732 -0.444 2.064 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.471 -0.488 1.846 1.00 0.00 H new ATOM 0 HG2 MET X 27 12.061 1.075 0.201 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.680 -0.326 -0.780 1.00 0.00 H new ATOM 0 HE1 MET X 27 8.944 2.919 0.815 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.242 2.221 1.814 1.00 0.00 H new ATOM 0 HE3 MET X 27 10.631 2.980 0.252 1.00 0.00 H new