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 : amide:sc= -9.2! C(o=-9.2!,f=-4.7!) USER MOD Single : X 27 MET CE :methyl -176:sc= 0 (180deg=-0.0236) USER MOD ----------------------------------------------------------------- ATOM 202 N LEU X 14 27.194 6.912 -4.287 1.00 0.00 N ATOM 203 CA LEU X 14 26.821 5.535 -3.989 1.00 0.00 C ATOM 204 C LEU X 14 25.767 5.504 -2.891 1.00 0.00 C ATOM 205 O LEU X 14 24.796 4.752 -2.969 1.00 0.00 O ATOM 206 CB LEU X 14 28.038 4.714 -3.557 1.00 0.00 C ATOM 207 CG LEU X 14 29.317 5.503 -3.824 1.00 0.00 C ATOM 208 CD1 LEU X 14 29.410 6.667 -2.839 1.00 0.00 C ATOM 209 CD2 LEU X 14 30.521 4.580 -3.641 1.00 0.00 C ATOM 0 HA LEU X 14 26.413 5.094 -4.898 1.00 0.00 H new ATOM 0 HB2 LEU X 14 27.965 4.470 -2.497 1.00 0.00 H new ATOM 0 HB3 LEU X 14 28.062 3.770 -4.101 1.00 0.00 H new ATOM 0 HG LEU X 14 29.305 5.892 -4.842 1.00 0.00 H new ATOM 0 HD11 LEU X 14 30.323 7.232 -3.028 1.00 0.00 H new ATOM 0 HD12 LEU X 14 28.547 7.320 -2.965 1.00 0.00 H new ATOM 0 HD13 LEU X 14 29.427 6.281 -1.820 1.00 0.00 H new ATOM 0 HD21 LEU X 14 31.439 5.137 -3.830 1.00 0.00 H new ATOM 0 HD22 LEU X 14 30.533 4.196 -2.621 1.00 0.00 H new ATOM 0 HD23 LEU X 14 30.451 3.748 -4.341 1.00 0.00 H new ATOM 221 N ASP X 15 25.958 6.337 -1.871 1.00 0.00 N ATOM 222 CA ASP X 15 25.008 6.406 -0.769 1.00 0.00 C ATOM 223 C ASP X 15 23.770 7.177 -1.210 1.00 0.00 C ATOM 224 O ASP X 15 23.276 8.050 -0.497 1.00 0.00 O ATOM 225 CB ASP X 15 25.648 7.098 0.437 1.00 0.00 C ATOM 226 CG ASP X 15 24.939 6.670 1.718 1.00 0.00 C ATOM 227 OD1 ASP X 15 23.971 7.317 2.080 1.00 0.00 O ATOM 228 OD2 ASP X 15 25.375 5.701 2.317 1.00 0.00 O ATOM 0 H ASP X 15 26.755 6.968 -1.786 1.00 0.00 H new ATOM 0 HA ASP X 15 24.722 5.394 -0.482 1.00 0.00 H new ATOM 0 HB2 ASP X 15 26.706 6.843 0.494 1.00 0.00 H new ATOM 0 HB3 ASP X 15 25.587 8.180 0.321 1.00 0.00 H new ATOM 246 N ARG X 17 22.951 6.394 -4.955 1.00 0.00 N ATOM 247 CA ARG X 17 22.884 5.801 -6.282 1.00 0.00 C ATOM 248 C ARG X 17 23.078 4.298 -6.163 1.00 0.00 C ATOM 249 O ARG X 17 22.753 3.538 -7.076 1.00 0.00 O ATOM 250 CB ARG X 17 23.970 6.396 -7.176 1.00 0.00 C ATOM 251 CG ARG X 17 23.591 6.197 -8.645 1.00 0.00 C ATOM 252 CD ARG X 17 22.896 7.455 -9.167 1.00 0.00 C ATOM 253 NE ARG X 17 22.145 7.153 -10.379 1.00 0.00 N ATOM 254 CZ ARG X 17 21.403 8.079 -10.977 1.00 0.00 C ATOM 255 NH1 ARG X 17 21.337 9.285 -10.479 1.00 0.00 N ATOM 256 NH2 ARG X 17 20.739 7.785 -12.061 1.00 0.00 N ATOM 0 HA ARG X 17 21.912 6.012 -6.727 1.00 0.00 H new ATOM 0 HB2 ARG X 17 24.090 7.458 -6.962 1.00 0.00 H new ATOM 0 HB3 ARG X 17 24.928 5.918 -6.969 1.00 0.00 H new ATOM 0 HG2 ARG X 17 24.482 5.989 -9.237 1.00 0.00 H new ATOM 0 HG3 ARG X 17 22.932 5.335 -8.748 1.00 0.00 H new ATOM 0 HD2 ARG X 17 22.225 7.851 -8.405 1.00 0.00 H new ATOM 0 HD3 ARG X 17 23.636 8.228 -9.373 1.00 0.00 H new ATOM 0 HE ARG X 17 22.190 6.214 -10.775 1.00 0.00 H new ATOM 0 HH11 ARG X 17 21.855 9.516 -9.631 1.00 0.00 H new ATOM 0 HH12 ARG X 17 20.767 9.996 -10.938 1.00 0.00 H new ATOM 0 HH21 ARG X 17 20.789 6.844 -12.450 1.00 0.00 H new ATOM 0 HH22 ARG X 17 20.170 8.497 -12.519 1.00 0.00 H new ATOM 270 N ARG X 18 23.587 3.883 -5.008 1.00 0.00 N ATOM 271 CA ARG X 18 23.804 2.473 -4.727 1.00 0.00 C ATOM 272 C ARG X 18 22.966 2.113 -3.520 1.00 0.00 C ATOM 273 O ARG X 18 23.051 1.012 -2.975 1.00 0.00 O ATOM 274 CB ARG X 18 25.281 2.214 -4.430 1.00 0.00 C ATOM 275 CG ARG X 18 25.592 0.736 -4.661 1.00 0.00 C ATOM 276 CD ARG X 18 27.070 0.471 -4.370 1.00 0.00 C ATOM 277 NE ARG X 18 27.358 -0.954 -4.490 1.00 0.00 N ATOM 278 CZ ARG X 18 27.510 -1.525 -5.681 1.00 0.00 C ATOM 279 NH1 ARG X 18 27.413 -0.808 -6.766 1.00 0.00 N ATOM 280 NH2 ARG X 18 27.755 -2.804 -5.764 1.00 0.00 N ATOM 0 H ARG X 18 23.857 4.509 -4.249 1.00 0.00 H new ATOM 0 HA ARG X 18 23.521 1.867 -5.588 1.00 0.00 H new ATOM 0 HB2 ARG X 18 25.907 2.834 -5.072 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.510 2.489 -3.400 1.00 0.00 H new ATOM 0 HG2 ARG X 18 24.967 0.118 -4.016 1.00 0.00 H new ATOM 0 HG3 ARG X 18 25.359 0.461 -5.690 1.00 0.00 H new ATOM 0 HD2 ARG X 18 27.692 1.035 -5.065 1.00 0.00 H new ATOM 0 HD3 ARG X 18 27.319 0.817 -3.367 1.00 0.00 H new ATOM 0 HE ARG X 18 27.444 -1.521 -3.647 1.00 0.00 H new ATOM 0 HH11 ARG X 18 27.220 0.192 -6.701 1.00 0.00 H new ATOM 0 HH12 ARG X 18 27.530 -1.247 -7.679 1.00 0.00 H new ATOM 0 HH21 ARG X 18 27.830 -3.365 -4.915 1.00 0.00 H new ATOM 0 HH22 ARG X 18 27.872 -3.243 -6.677 1.00 0.00 H new ATOM 294 N ALA X 19 22.168 3.086 -3.108 1.00 0.00 N ATOM 295 CA ALA X 19 21.302 2.941 -1.957 1.00 0.00 C ATOM 296 C ALA X 19 19.851 3.173 -2.350 1.00 0.00 C ATOM 297 O ALA X 19 18.954 2.461 -1.901 1.00 0.00 O ATOM 298 CB ALA X 19 21.718 3.964 -0.905 1.00 0.00 C ATOM 0 H ALA X 19 22.105 3.996 -3.564 1.00 0.00 H new ATOM 0 HA ALA X 19 21.393 1.930 -1.559 1.00 0.00 H new ATOM 0 HB1 ALA X 19 21.075 3.868 -0.030 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.754 3.787 -0.615 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.623 4.969 -1.317 1.00 0.00 H new ATOM 304 N GLN X 20 19.626 4.175 -3.197 1.00 0.00 N ATOM 305 CA GLN X 20 18.275 4.488 -3.642 1.00 0.00 C ATOM 306 C GLN X 20 17.722 3.351 -4.495 1.00 0.00 C ATOM 307 O GLN X 20 16.796 2.649 -4.087 1.00 0.00 O ATOM 308 CB GLN X 20 18.273 5.786 -4.451 1.00 0.00 C ATOM 309 CG GLN X 20 16.837 6.156 -4.825 1.00 0.00 C ATOM 310 CD GLN X 20 16.674 6.147 -6.341 1.00 0.00 C ATOM 311 OE1 GLN X 20 17.209 7.016 -7.029 1.00 0.00 O ATOM 312 NE2 GLN X 20 15.959 5.213 -6.905 1.00 0.00 N ATOM 0 H GLN X 20 20.354 4.776 -3.584 1.00 0.00 H new ATOM 0 HA GLN X 20 17.642 4.613 -2.763 1.00 0.00 H new ATOM 0 HB2 GLN X 20 18.726 6.589 -3.870 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.875 5.666 -5.352 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.141 5.450 -4.372 1.00 0.00 H new ATOM 0 HG3 GLN X 20 16.592 7.142 -4.431 1.00 0.00 H new ATOM 0 HE21 GLN X 20 15.517 4.494 -6.333 1.00 0.00 H new ATOM 0 HE22 GLN X 20 15.842 5.202 -7.918 1.00 0.00 H new ATOM 321 N ASP X 21 18.300 3.170 -5.678 1.00 0.00 N ATOM 322 CA ASP X 21 17.858 2.108 -6.573 1.00 0.00 C ATOM 323 C ASP X 21 17.769 0.788 -5.816 1.00 0.00 C ATOM 324 O ASP X 21 16.920 -0.054 -6.112 1.00 0.00 O ATOM 325 CB ASP X 21 18.838 1.969 -7.739 1.00 0.00 C ATOM 326 CG ASP X 21 18.077 1.981 -9.061 1.00 0.00 C ATOM 327 OD1 ASP X 21 17.461 0.977 -9.377 1.00 0.00 O ATOM 328 OD2 ASP X 21 18.122 2.995 -9.738 1.00 0.00 O ATOM 0 H ASP X 21 19.067 3.739 -6.036 1.00 0.00 H new ATOM 0 HA ASP X 21 16.872 2.362 -6.961 1.00 0.00 H new ATOM 0 HB2 ASP X 21 19.560 2.785 -7.718 1.00 0.00 H new ATOM 0 HB3 ASP X 21 19.402 1.041 -7.643 1.00 0.00 H new ATOM 333 N PHE X 22 18.652 0.617 -4.838 1.00 0.00 N ATOM 334 CA PHE X 22 18.674 -0.599 -4.039 1.00 0.00 C ATOM 335 C PHE X 22 17.541 -0.596 -3.015 1.00 0.00 C ATOM 336 O PHE X 22 16.563 -1.328 -3.158 1.00 0.00 O ATOM 337 CB PHE X 22 20.013 -0.718 -3.316 1.00 0.00 C ATOM 338 CG PHE X 22 20.215 -2.153 -2.920 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.406 -3.119 -3.910 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.198 -2.521 -1.571 1.00 0.00 C ATOM 341 CE1 PHE X 22 20.582 -4.455 -3.554 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.370 -3.861 -1.214 1.00 0.00 C ATOM 343 CZ PHE X 22 20.564 -4.831 -2.206 1.00 0.00 C ATOM 0 H PHE X 22 19.360 1.305 -4.581 1.00 0.00 H new ATOM 0 HA PHE X 22 18.539 -1.450 -4.706 1.00 0.00 H new ATOM 0 HB2 PHE X 22 20.824 -0.386 -3.964 1.00 0.00 H new ATOM 0 HB3 PHE X 22 20.026 -0.076 -2.435 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.417 -2.831 -4.951 1.00 0.00 H new ATOM 0 HD2 PHE X 22 20.052 -1.772 -0.807 1.00 0.00 H new ATOM 0 HE1 PHE X 22 20.733 -5.202 -4.320 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.353 -4.149 -0.173 1.00 0.00 H new ATOM 0 HZ PHE X 22 20.699 -5.867 -1.931 1.00 0.00 H new ATOM 353 N VAL X 23 17.678 0.230 -1.984 1.00 0.00 N ATOM 354 CA VAL X 23 16.658 0.313 -0.944 1.00 0.00 C ATOM 355 C VAL X 23 15.286 0.621 -1.541 1.00 0.00 C ATOM 356 O VAL X 23 14.293 0.709 -0.820 1.00 0.00 O ATOM 357 CB VAL X 23 17.030 1.398 0.069 1.00 0.00 C ATOM 358 CG1 VAL X 23 15.938 1.495 1.135 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.360 1.039 0.733 1.00 0.00 C ATOM 0 H VAL X 23 18.478 0.847 -1.846 1.00 0.00 H new ATOM 0 HA VAL X 23 16.608 -0.654 -0.444 1.00 0.00 H new ATOM 0 HB VAL X 23 17.125 2.356 -0.442 1.00 0.00 H new ATOM 0 HG11 VAL X 23 16.202 2.268 1.857 1.00 0.00 H new ATOM 0 HG12 VAL X 23 14.989 1.749 0.662 1.00 0.00 H new ATOM 0 HG13 VAL X 23 15.843 0.537 1.647 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.626 1.811 1.455 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.264 0.081 1.245 1.00 0.00 H new ATOM 0 HG23 VAL X 23 19.139 0.968 -0.027 1.00 0.00 H new ATOM 369 N GLN X 24 15.237 0.788 -2.859 1.00 0.00 N ATOM 370 CA GLN X 24 13.987 1.090 -3.536 1.00 0.00 C ATOM 371 C GLN X 24 13.199 -0.189 -3.803 1.00 0.00 C ATOM 372 O GLN X 24 11.970 -0.169 -3.855 1.00 0.00 O ATOM 373 CB GLN X 24 14.284 1.826 -4.850 1.00 0.00 C ATOM 374 CG GLN X 24 13.121 1.668 -5.834 1.00 0.00 C ATOM 375 CD GLN X 24 13.262 0.365 -6.622 1.00 0.00 C ATOM 376 OE1 GLN X 24 12.533 0.144 -7.588 1.00 0.00 O ATOM 377 NE2 GLN X 24 14.159 -0.515 -6.264 1.00 0.00 N ATOM 0 H GLN X 24 16.047 0.719 -3.475 1.00 0.00 H new ATOM 0 HA GLN X 24 13.380 1.731 -2.897 1.00 0.00 H new ATOM 0 HB2 GLN X 24 14.456 2.883 -4.649 1.00 0.00 H new ATOM 0 HB3 GLN X 24 15.199 1.433 -5.294 1.00 0.00 H new ATOM 0 HG2 GLN X 24 12.175 1.672 -5.292 1.00 0.00 H new ATOM 0 HG3 GLN X 24 13.099 2.515 -6.520 1.00 0.00 H new ATOM 0 HE21 GLN X 24 14.763 -0.331 -5.463 1.00 0.00 H new ATOM 0 HE22 GLN X 24 14.255 -1.386 -6.786 1.00 0.00 H new ATOM 386 N TRP X 25 13.905 -1.305 -3.953 1.00 0.00 N ATOM 387 CA TRP X 25 13.237 -2.572 -4.192 1.00 0.00 C ATOM 388 C TRP X 25 13.166 -3.349 -2.895 1.00 0.00 C ATOM 389 O TRP X 25 12.189 -4.045 -2.622 1.00 0.00 O ATOM 390 CB TRP X 25 14.000 -3.406 -5.199 1.00 0.00 C ATOM 391 CG TRP X 25 14.127 -4.767 -4.627 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.260 -5.773 -4.828 1.00 0.00 C ATOM 393 CD2 TRP X 25 15.140 -5.265 -3.726 1.00 0.00 C ATOM 394 NE1 TRP X 25 13.701 -6.887 -4.124 1.00 0.00 N ATOM 395 CE2 TRP X 25 14.866 -6.614 -3.426 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.269 -4.674 -3.162 1.00 0.00 C ATOM 397 CZ2 TRP X 25 15.701 -7.352 -2.580 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.107 -5.397 -2.319 1.00 0.00 C ATOM 399 CH2 TRP X 25 16.829 -6.739 -2.025 1.00 0.00 C ATOM 0 H TRP X 25 14.923 -1.355 -3.914 1.00 0.00 H new ATOM 0 HA TRP X 25 12.240 -2.364 -4.579 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.473 -3.436 -6.153 1.00 0.00 H new ATOM 0 HB3 TRP X 25 14.983 -2.975 -5.391 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.368 -5.724 -5.436 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.227 -7.790 -4.122 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.496 -3.641 -3.382 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 15.477 -8.385 -2.358 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 17.976 -4.922 -1.889 1.00 0.00 H new ATOM 0 HH2 TRP X 25 17.483 -7.298 -1.372 1.00 0.00 H new ATOM 410 N LEU X 26 14.222 -3.232 -2.101 1.00 0.00 N ATOM 411 CA LEU X 26 14.277 -3.935 -0.840 1.00 0.00 C ATOM 412 C LEU X 26 13.008 -3.660 -0.037 1.00 0.00 C ATOM 413 O LEU X 26 12.508 -4.534 0.673 1.00 0.00 O ATOM 414 CB LEU X 26 15.503 -3.496 -0.032 1.00 0.00 C ATOM 415 CG LEU X 26 15.675 -4.396 1.208 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.358 -5.720 0.832 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.536 -3.664 2.240 1.00 0.00 C ATOM 0 H LEU X 26 15.041 -2.661 -2.310 1.00 0.00 H new ATOM 0 HA LEU X 26 14.355 -5.003 -1.042 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.396 -3.549 -0.655 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.391 -2.457 0.277 1.00 0.00 H new ATOM 0 HG LEU X 26 14.690 -4.616 1.620 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.469 -6.338 1.723 1.00 0.00 H new ATOM 0 HD12 LEU X 26 15.750 -6.248 0.097 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.341 -5.515 0.409 1.00 0.00 H new ATOM 0 HD21 LEU X 26 16.663 -4.294 3.121 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.512 -3.443 1.808 1.00 0.00 H new ATOM 0 HD23 LEU X 26 16.047 -2.733 2.527 1.00 0.00 H new ATOM 429 N MET X 27 12.499 -2.434 -0.147 1.00 0.00 N ATOM 430 CA MET X 27 11.295 -2.050 0.581 1.00 0.00 C ATOM 431 C MET X 27 10.056 -2.201 -0.297 1.00 0.00 C ATOM 432 O MET X 27 8.965 -1.763 0.072 1.00 0.00 O ATOM 433 CB MET X 27 11.414 -0.599 1.052 1.00 0.00 C ATOM 434 CG MET X 27 11.355 0.337 -0.157 1.00 0.00 C ATOM 435 SD MET X 27 9.695 1.045 -0.290 1.00 0.00 S ATOM 436 CE MET X 27 9.922 1.859 -1.889 1.00 0.00 C ATOM 0 H MET X 27 12.898 -1.697 -0.728 1.00 0.00 H new ATOM 0 HA MET X 27 11.192 -2.709 1.443 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.608 -0.364 1.747 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.351 -0.456 1.591 1.00 0.00 H new ATOM 0 HG2 MET X 27 12.094 1.132 -0.052 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.603 -0.210 -1.067 1.00 0.00 H new ATOM 0 HE1 MET X 27 9.026 2.428 -2.138 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.777 2.533 -1.836 1.00 0.00 H new ATOM 0 HE3 MET X 27 10.100 1.107 -2.658 1.00 0.00 H new