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 X(o=0,f=0) USER MOD Single : X 24 GLN : amide:sc= -15.4! C(o=-15!,f=-7.3!) USER MOD Single : X 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N LEU X 14 27.369 7.246 -3.714 1.00 0.00 N ATOM 203 CA LEU X 14 27.052 5.832 -3.595 1.00 0.00 C ATOM 204 C LEU X 14 25.925 5.654 -2.590 1.00 0.00 C ATOM 205 O LEU X 14 25.016 4.852 -2.794 1.00 0.00 O ATOM 206 CB LEU X 14 28.278 5.037 -3.147 1.00 0.00 C ATOM 207 CG LEU X 14 29.402 5.195 -4.176 1.00 0.00 C ATOM 208 CD1 LEU X 14 30.461 6.159 -3.641 1.00 0.00 C ATOM 209 CD2 LEU X 14 30.050 3.832 -4.441 1.00 0.00 C ATOM 0 HA LEU X 14 26.740 5.457 -4.570 1.00 0.00 H new ATOM 0 HB2 LEU X 14 28.614 5.388 -2.171 1.00 0.00 H new ATOM 0 HB3 LEU X 14 28.019 3.984 -3.036 1.00 0.00 H new ATOM 0 HG LEU X 14 28.985 5.590 -5.102 1.00 0.00 H new ATOM 0 HD11 LEU X 14 31.258 6.268 -4.376 1.00 0.00 H new ATOM 0 HD12 LEU X 14 30.006 7.131 -3.452 1.00 0.00 H new ATOM 0 HD13 LEU X 14 30.875 5.766 -2.713 1.00 0.00 H new ATOM 0 HD21 LEU X 14 30.849 3.945 -5.173 1.00 0.00 H new ATOM 0 HD22 LEU X 14 30.462 3.438 -3.512 1.00 0.00 H new ATOM 0 HD23 LEU X 14 29.300 3.141 -4.827 1.00 0.00 H new ATOM 221 N ASP X 15 25.982 6.431 -1.513 1.00 0.00 N ATOM 222 CA ASP X 15 24.948 6.370 -0.495 1.00 0.00 C ATOM 223 C ASP X 15 23.712 7.103 -0.994 1.00 0.00 C ATOM 224 O ASP X 15 23.184 7.994 -0.328 1.00 0.00 O ATOM 225 CB ASP X 15 25.442 7.002 0.807 1.00 0.00 C ATOM 226 CG ASP X 15 24.541 6.585 1.964 1.00 0.00 C ATOM 227 OD1 ASP X 15 23.353 6.852 1.892 1.00 0.00 O ATOM 228 OD2 ASP X 15 25.053 6.002 2.907 1.00 0.00 O ATOM 0 H ASP X 15 26.727 7.103 -1.327 1.00 0.00 H new ATOM 0 HA ASP X 15 24.700 5.327 -0.297 1.00 0.00 H new ATOM 0 HB2 ASP X 15 26.468 6.692 1.005 1.00 0.00 H new ATOM 0 HB3 ASP X 15 25.449 8.088 0.714 1.00 0.00 H new ATOM 246 N ARG X 17 23.014 6.658 -4.973 1.00 0.00 N ATOM 247 CA ARG X 17 22.976 6.045 -6.289 1.00 0.00 C ATOM 248 C ARG X 17 23.186 4.540 -6.167 1.00 0.00 C ATOM 249 O ARG X 17 22.825 3.778 -7.062 1.00 0.00 O ATOM 250 CB ARG X 17 24.067 6.638 -7.167 1.00 0.00 C ATOM 251 CG ARG X 17 23.561 7.929 -7.817 1.00 0.00 C ATOM 252 CD ARG X 17 22.833 7.593 -9.119 1.00 0.00 C ATOM 253 NE ARG X 17 23.777 7.570 -10.231 1.00 0.00 N ATOM 254 CZ ARG X 17 24.244 8.695 -10.762 1.00 0.00 C ATOM 255 NH1 ARG X 17 23.855 9.848 -10.289 1.00 0.00 N ATOM 256 NH2 ARG X 17 25.090 8.648 -11.756 1.00 0.00 N ATOM 0 HA ARG X 17 22.003 6.238 -6.740 1.00 0.00 H new ATOM 0 HB2 ARG X 17 24.956 6.844 -6.570 1.00 0.00 H new ATOM 0 HB3 ARG X 17 24.358 5.922 -7.936 1.00 0.00 H new ATOM 0 HG2 ARG X 17 22.889 8.452 -7.137 1.00 0.00 H new ATOM 0 HG3 ARG X 17 24.397 8.599 -8.018 1.00 0.00 H new ATOM 0 HD2 ARG X 17 22.341 6.625 -9.030 1.00 0.00 H new ATOM 0 HD3 ARG X 17 22.053 8.330 -9.309 1.00 0.00 H new ATOM 0 HE ARG X 17 24.084 6.673 -10.608 1.00 0.00 H new ATOM 0 HH11 ARG X 17 23.194 9.884 -9.513 1.00 0.00 H new ATOM 0 HH12 ARG X 17 24.212 10.713 -10.695 1.00 0.00 H new ATOM 0 HH21 ARG X 17 25.393 7.747 -12.126 1.00 0.00 H new ATOM 0 HH22 ARG X 17 25.448 9.512 -12.163 1.00 0.00 H new ATOM 270 N ARG X 18 23.759 4.124 -5.039 1.00 0.00 N ATOM 271 CA ARG X 18 24.001 2.713 -4.783 1.00 0.00 C ATOM 272 C ARG X 18 23.170 2.304 -3.587 1.00 0.00 C ATOM 273 O ARG X 18 23.429 1.294 -2.934 1.00 0.00 O ATOM 274 CB ARG X 18 25.481 2.476 -4.484 1.00 0.00 C ATOM 275 CG ARG X 18 25.832 1.018 -4.785 1.00 0.00 C ATOM 276 CD ARG X 18 27.249 0.718 -4.295 1.00 0.00 C ATOM 277 NE ARG X 18 28.053 0.171 -5.383 1.00 0.00 N ATOM 278 CZ ARG X 18 27.885 -1.079 -5.801 1.00 0.00 C ATOM 279 NH1 ARG X 18 26.987 -1.839 -5.237 1.00 0.00 N ATOM 280 NH2 ARG X 18 28.617 -1.544 -6.775 1.00 0.00 N ATOM 0 H ARG X 18 24.063 4.747 -4.291 1.00 0.00 H new ATOM 0 HA ARG X 18 23.728 2.124 -5.659 1.00 0.00 H new ATOM 0 HB2 ARG X 18 26.097 3.142 -5.088 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.694 2.705 -3.440 1.00 0.00 H new ATOM 0 HG2 ARG X 18 25.119 0.354 -4.296 1.00 0.00 H new ATOM 0 HG3 ARG X 18 25.760 0.830 -5.856 1.00 0.00 H new ATOM 0 HD2 ARG X 18 27.711 1.629 -3.914 1.00 0.00 H new ATOM 0 HD3 ARG X 18 27.213 0.009 -3.468 1.00 0.00 H new ATOM 0 HE ARG X 18 28.756 0.759 -5.831 1.00 0.00 H new ATOM 0 HH11 ARG X 18 26.415 -1.473 -4.476 1.00 0.00 H new ATOM 0 HH12 ARG X 18 26.857 -2.799 -5.557 1.00 0.00 H new ATOM 0 HH21 ARG X 18 29.318 -0.948 -7.215 1.00 0.00 H new ATOM 0 HH22 ARG X 18 28.489 -2.504 -7.096 1.00 0.00 H new ATOM 294 N ALA X 19 22.179 3.134 -3.300 1.00 0.00 N ATOM 295 CA ALA X 19 21.306 2.914 -2.168 1.00 0.00 C ATOM 296 C ALA X 19 19.852 3.150 -2.557 1.00 0.00 C ATOM 297 O ALA X 19 18.953 2.464 -2.072 1.00 0.00 O ATOM 298 CB ALA X 19 21.710 3.875 -1.058 1.00 0.00 C ATOM 0 H ALA X 19 21.962 3.970 -3.842 1.00 0.00 H new ATOM 0 HA ALA X 19 21.400 1.883 -1.828 1.00 0.00 H new ATOM 0 HB1 ALA X 19 21.063 3.725 -0.194 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.745 3.687 -0.773 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.611 4.901 -1.412 1.00 0.00 H new ATOM 304 N GLN X 20 19.622 4.122 -3.436 1.00 0.00 N ATOM 305 CA GLN X 20 18.261 4.423 -3.873 1.00 0.00 C ATOM 306 C GLN X 20 17.777 3.366 -4.858 1.00 0.00 C ATOM 307 O GLN X 20 16.828 2.634 -4.578 1.00 0.00 O ATOM 308 CB GLN X 20 18.204 5.806 -4.527 1.00 0.00 C ATOM 309 CG GLN X 20 16.745 6.189 -4.785 1.00 0.00 C ATOM 310 CD GLN X 20 16.561 6.593 -6.243 1.00 0.00 C ATOM 311 OE1 GLN X 20 16.964 7.687 -6.640 1.00 0.00 O ATOM 312 NE2 GLN X 20 15.971 5.774 -7.069 1.00 0.00 N ATOM 0 H GLN X 20 20.346 4.706 -3.854 1.00 0.00 H new ATOM 0 HA GLN X 20 17.610 4.419 -2.999 1.00 0.00 H new ATOM 0 HB2 GLN X 20 18.676 6.546 -3.880 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.761 5.800 -5.464 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.093 5.349 -4.547 1.00 0.00 H new ATOM 0 HG3 GLN X 20 16.456 7.012 -4.132 1.00 0.00 H new ATOM 0 HE21 GLN X 20 15.638 4.868 -6.738 1.00 0.00 H new ATOM 0 HE22 GLN X 20 15.843 6.039 -8.046 1.00 0.00 H new ATOM 321 N ASP X 21 18.438 3.284 -6.007 1.00 0.00 N ATOM 322 CA ASP X 21 18.066 2.303 -7.018 1.00 0.00 C ATOM 323 C ASP X 21 18.033 0.905 -6.408 1.00 0.00 C ATOM 324 O ASP X 21 17.598 -0.054 -7.045 1.00 0.00 O ATOM 325 CB ASP X 21 19.070 2.336 -8.172 1.00 0.00 C ATOM 326 CG ASP X 21 18.401 1.868 -9.460 1.00 0.00 C ATOM 327 OD1 ASP X 21 17.304 2.330 -9.736 1.00 0.00 O ATOM 328 OD2 ASP X 21 18.992 1.055 -10.150 1.00 0.00 O ATOM 0 H ASP X 21 19.227 3.879 -6.260 1.00 0.00 H new ATOM 0 HA ASP X 21 17.074 2.550 -7.396 1.00 0.00 H new ATOM 0 HB2 ASP X 21 19.456 3.347 -8.300 1.00 0.00 H new ATOM 0 HB3 ASP X 21 19.922 1.696 -7.942 1.00 0.00 H new ATOM 333 N PHE X 22 18.507 0.800 -5.169 1.00 0.00 N ATOM 334 CA PHE X 22 18.545 -0.475 -4.473 1.00 0.00 C ATOM 335 C PHE X 22 17.459 -0.557 -3.403 1.00 0.00 C ATOM 336 O PHE X 22 16.501 -1.318 -3.533 1.00 0.00 O ATOM 337 CB PHE X 22 19.911 -0.644 -3.815 1.00 0.00 C ATOM 338 CG PHE X 22 20.126 -2.100 -3.518 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.264 -3.003 -4.572 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.170 -2.550 -2.195 1.00 0.00 C ATOM 341 CE1 PHE X 22 20.448 -4.358 -4.308 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.357 -3.907 -1.928 1.00 0.00 C ATOM 343 CZ PHE X 22 20.496 -4.815 -2.985 1.00 0.00 C ATOM 0 H PHE X 22 18.870 1.586 -4.629 1.00 0.00 H new ATOM 0 HA PHE X 22 18.369 -1.268 -5.200 1.00 0.00 H new ATOM 0 HB2 PHE X 22 20.696 -0.273 -4.474 1.00 0.00 H new ATOM 0 HB3 PHE X 22 19.963 -0.059 -2.896 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.228 -2.652 -5.593 1.00 0.00 H new ATOM 0 HD2 PHE X 22 20.059 -1.849 -1.381 1.00 0.00 H new ATOM 0 HE1 PHE X 22 20.554 -5.057 -5.124 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.394 -4.257 -0.907 1.00 0.00 H new ATOM 0 HZ PHE X 22 20.640 -5.866 -2.780 1.00 0.00 H new ATOM 353 N VAL X 23 17.626 0.222 -2.338 1.00 0.00 N ATOM 354 CA VAL X 23 16.669 0.221 -1.237 1.00 0.00 C ATOM 355 C VAL X 23 15.254 0.531 -1.720 1.00 0.00 C ATOM 356 O VAL X 23 14.317 0.565 -0.922 1.00 0.00 O ATOM 357 CB VAL X 23 17.082 1.249 -0.184 1.00 0.00 C ATOM 358 CG1 VAL X 23 16.062 1.252 0.958 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.463 0.889 0.368 1.00 0.00 C ATOM 0 H VAL X 23 18.412 0.860 -2.215 1.00 0.00 H new ATOM 0 HA VAL X 23 16.670 -0.778 -0.801 1.00 0.00 H new ATOM 0 HB VAL X 23 17.119 2.238 -0.640 1.00 0.00 H new ATOM 0 HG11 VAL X 23 16.358 1.985 1.708 1.00 0.00 H new ATOM 0 HG12 VAL X 23 15.078 1.510 0.566 1.00 0.00 H new ATOM 0 HG13 VAL X 23 16.023 0.263 1.414 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.757 1.622 1.119 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.426 -0.101 0.822 1.00 0.00 H new ATOM 0 HG23 VAL X 23 19.191 0.889 -0.444 1.00 0.00 H new ATOM 369 N GLN X 24 15.093 0.757 -3.021 1.00 0.00 N ATOM 370 CA GLN X 24 13.774 1.059 -3.558 1.00 0.00 C ATOM 371 C GLN X 24 13.013 -0.225 -3.863 1.00 0.00 C ATOM 372 O GLN X 24 11.792 -0.206 -4.020 1.00 0.00 O ATOM 373 CB GLN X 24 13.889 1.917 -4.822 1.00 0.00 C ATOM 374 CG GLN X 24 14.565 1.114 -5.933 1.00 0.00 C ATOM 375 CD GLN X 24 13.538 0.248 -6.650 1.00 0.00 C ATOM 376 OE1 GLN X 24 12.775 0.743 -7.479 1.00 0.00 O ATOM 377 NE2 GLN X 24 13.475 -1.026 -6.377 1.00 0.00 N ATOM 0 H GLN X 24 15.845 0.737 -3.710 1.00 0.00 H new ATOM 0 HA GLN X 24 13.222 1.621 -2.805 1.00 0.00 H new ATOM 0 HB2 GLN X 24 12.899 2.240 -5.145 1.00 0.00 H new ATOM 0 HB3 GLN X 24 14.465 2.818 -4.610 1.00 0.00 H new ATOM 0 HG2 GLN X 24 15.042 1.790 -6.643 1.00 0.00 H new ATOM 0 HG3 GLN X 24 15.351 0.487 -5.513 1.00 0.00 H new ATOM 0 HE21 GLN X 24 14.109 -1.432 -5.689 1.00 0.00 H new ATOM 0 HE22 GLN X 24 12.791 -1.616 -6.851 1.00 0.00 H new ATOM 386 N TRP X 25 13.732 -1.342 -3.917 1.00 0.00 N ATOM 387 CA TRP X 25 13.097 -2.626 -4.169 1.00 0.00 C ATOM 388 C TRP X 25 13.108 -3.436 -2.892 1.00 0.00 C ATOM 389 O TRP X 25 12.158 -4.156 -2.584 1.00 0.00 O ATOM 390 CB TRP X 25 13.849 -3.414 -5.225 1.00 0.00 C ATOM 391 CG TRP X 25 14.014 -4.789 -4.698 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.147 -5.800 -4.881 1.00 0.00 C ATOM 393 CD2 TRP X 25 15.078 -5.298 -3.865 1.00 0.00 C ATOM 394 NE1 TRP X 25 13.635 -6.925 -4.228 1.00 0.00 N ATOM 395 CE2 TRP X 25 14.833 -6.657 -3.585 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.227 -4.707 -3.344 1.00 0.00 C ATOM 397 CZ2 TRP X 25 15.718 -7.404 -2.802 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.114 -5.441 -2.566 1.00 0.00 C ATOM 399 CH2 TRP X 25 16.866 -6.793 -2.292 1.00 0.00 C ATOM 0 H TRP X 25 14.743 -1.382 -3.791 1.00 0.00 H new ATOM 0 HA TRP X 25 12.081 -2.440 -4.517 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.298 -3.424 -6.165 1.00 0.00 H new ATOM 0 HB3 TRP X 25 14.818 -2.959 -5.429 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.226 -5.747 -5.442 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.170 -7.833 -4.223 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.431 -3.666 -3.547 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 15.516 -8.444 -2.593 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 18.000 -4.967 -2.170 1.00 0.00 H new ATOM 0 HH2 TRP X 25 17.560 -7.360 -1.689 1.00 0.00 H new ATOM 410 N LEU X 26 14.205 -3.317 -2.155 1.00 0.00 N ATOM 411 CA LEU X 26 14.347 -4.047 -0.915 1.00 0.00 C ATOM 412 C LEU X 26 13.122 -3.814 -0.034 1.00 0.00 C ATOM 413 O LEU X 26 12.678 -4.713 0.680 1.00 0.00 O ATOM 414 CB LEU X 26 15.611 -3.599 -0.172 1.00 0.00 C ATOM 415 CG LEU X 26 15.870 -4.511 1.043 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.548 -5.821 0.609 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.785 -3.781 2.027 1.00 0.00 C ATOM 0 H LEU X 26 15.000 -2.725 -2.397 1.00 0.00 H new ATOM 0 HA LEU X 26 14.432 -5.109 -1.143 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.467 -3.629 -0.846 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.500 -2.566 0.157 1.00 0.00 H new ATOM 0 HG LEU X 26 14.915 -4.749 1.511 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.721 -6.448 1.483 1.00 0.00 H new ATOM 0 HD12 LEU X 26 15.904 -6.348 -0.094 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.501 -5.596 0.130 1.00 0.00 H new ATOM 0 HD21 LEU X 26 16.974 -4.419 2.890 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.730 -3.544 1.538 1.00 0.00 H new ATOM 0 HD23 LEU X 26 16.305 -2.859 2.355 1.00 0.00 H new ATOM 429 N MET X 27 12.589 -2.593 -0.084 1.00 0.00 N ATOM 430 CA MET X 27 11.424 -2.246 0.722 1.00 0.00 C ATOM 431 C MET X 27 10.139 -2.405 -0.087 1.00 0.00 C ATOM 432 O MET X 27 9.064 -1.999 0.354 1.00 0.00 O ATOM 433 CB MET X 27 11.544 -0.804 1.213 1.00 0.00 C ATOM 434 CG MET X 27 11.388 0.154 0.030 1.00 0.00 C ATOM 435 SD MET X 27 9.701 0.809 0.002 1.00 0.00 S ATOM 436 CE MET X 27 9.633 1.183 -1.768 1.00 0.00 C ATOM 0 H MET X 27 12.943 -1.836 -0.669 1.00 0.00 H new ATOM 0 HA MET X 27 11.384 -2.921 1.577 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.780 -0.600 1.963 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.511 -0.651 1.693 1.00 0.00 H new ATOM 0 HG2 MET X 27 12.105 0.971 0.113 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.603 -0.366 -0.904 1.00 0.00 H new ATOM 0 HE1 MET X 27 8.659 1.606 -2.013 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.414 1.901 -2.018 1.00 0.00 H new ATOM 0 HE3 MET X 27 9.785 0.267 -2.339 1.00 0.00 H new