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 K(o=0,f=-1.1!) USER MOD Single : X 24 GLN :FLIP amide:sc= -7.04! C(o=-12!,f=-7!) USER MOD Single : X 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N LEU X 14 27.639 6.774 -3.771 1.00 0.00 N ATOM 203 CA LEU X 14 27.052 5.441 -3.794 1.00 0.00 C ATOM 204 C LEU X 14 25.891 5.378 -2.815 1.00 0.00 C ATOM 205 O LEU X 14 24.947 4.610 -2.994 1.00 0.00 O ATOM 206 CB LEU X 14 28.084 4.376 -3.407 1.00 0.00 C ATOM 207 CG LEU X 14 29.486 4.984 -3.354 1.00 0.00 C ATOM 208 CD1 LEU X 14 30.489 3.903 -2.952 1.00 0.00 C ATOM 209 CD2 LEU X 14 29.856 5.526 -4.734 1.00 0.00 C ATOM 0 HA LEU X 14 26.705 5.242 -4.808 1.00 0.00 H new ATOM 0 HB2 LEU X 14 27.829 3.950 -2.437 1.00 0.00 H new ATOM 0 HB3 LEU X 14 28.062 3.560 -4.129 1.00 0.00 H new ATOM 0 HG LEU X 14 29.506 5.794 -2.625 1.00 0.00 H new ATOM 0 HD11 LEU X 14 31.490 4.332 -2.913 1.00 0.00 H new ATOM 0 HD12 LEU X 14 30.225 3.508 -1.971 1.00 0.00 H new ATOM 0 HD13 LEU X 14 30.468 3.097 -3.685 1.00 0.00 H new ATOM 0 HD21 LEU X 14 30.855 5.960 -4.699 1.00 0.00 H new ATOM 0 HD22 LEU X 14 29.839 4.714 -5.461 1.00 0.00 H new ATOM 0 HD23 LEU X 14 29.138 6.292 -5.029 1.00 0.00 H new ATOM 221 N ASP X 15 25.975 6.202 -1.776 1.00 0.00 N ATOM 222 CA ASP X 15 24.934 6.250 -0.760 1.00 0.00 C ATOM 223 C ASP X 15 23.711 6.990 -1.294 1.00 0.00 C ATOM 224 O ASP X 15 22.895 7.500 -0.527 1.00 0.00 O ATOM 225 CB ASP X 15 25.468 6.956 0.486 1.00 0.00 C ATOM 226 CG ASP X 15 24.434 6.892 1.606 1.00 0.00 C ATOM 227 OD1 ASP X 15 24.036 5.794 1.955 1.00 0.00 O ATOM 228 OD2 ASP X 15 24.058 7.942 2.098 1.00 0.00 O ATOM 0 H ASP X 15 26.752 6.844 -1.617 1.00 0.00 H new ATOM 0 HA ASP X 15 24.641 5.233 -0.501 1.00 0.00 H new ATOM 0 HB2 ASP X 15 26.397 6.486 0.810 1.00 0.00 H new ATOM 0 HB3 ASP X 15 25.701 7.995 0.254 1.00 0.00 H new ATOM 246 N ARG X 17 23.221 6.173 -5.008 1.00 0.00 N ATOM 247 CA ARG X 17 23.198 5.503 -6.301 1.00 0.00 C ATOM 248 C ARG X 17 23.240 3.995 -6.089 1.00 0.00 C ATOM 249 O ARG X 17 22.927 3.218 -6.988 1.00 0.00 O ATOM 250 CB ARG X 17 24.401 5.936 -7.132 1.00 0.00 C ATOM 251 CG ARG X 17 23.923 6.681 -8.382 1.00 0.00 C ATOM 252 CD ARG X 17 23.151 7.937 -7.971 1.00 0.00 C ATOM 253 NE ARG X 17 21.721 7.742 -8.178 1.00 0.00 N ATOM 254 CZ ARG X 17 21.211 7.636 -9.401 1.00 0.00 C ATOM 255 NH1 ARG X 17 21.994 7.705 -10.442 1.00 0.00 N ATOM 256 NH2 ARG X 17 19.927 7.463 -9.560 1.00 0.00 N ATOM 0 HA ARG X 17 22.284 5.773 -6.830 1.00 0.00 H new ATOM 0 HB2 ARG X 17 25.052 6.579 -6.540 1.00 0.00 H new ATOM 0 HB3 ARG X 17 24.990 5.065 -7.419 1.00 0.00 H new ATOM 0 HG2 ARG X 17 24.776 6.954 -9.003 1.00 0.00 H new ATOM 0 HG3 ARG X 17 23.286 6.032 -8.983 1.00 0.00 H new ATOM 0 HD2 ARG X 17 23.346 8.165 -6.923 1.00 0.00 H new ATOM 0 HD3 ARG X 17 23.497 8.791 -8.553 1.00 0.00 H new ATOM 0 HE ARG X 17 21.101 7.686 -7.370 1.00 0.00 H new ATOM 0 HH11 ARG X 17 22.997 7.840 -10.317 1.00 0.00 H new ATOM 0 HH12 ARG X 17 21.603 7.624 -11.381 1.00 0.00 H new ATOM 0 HH21 ARG X 17 19.315 7.409 -8.746 1.00 0.00 H new ATOM 0 HH22 ARG X 17 19.536 7.382 -10.498 1.00 0.00 H new ATOM 270 N ARG X 18 23.612 3.602 -4.874 1.00 0.00 N ATOM 271 CA ARG X 18 23.677 2.196 -4.513 1.00 0.00 C ATOM 272 C ARG X 18 22.737 1.976 -3.347 1.00 0.00 C ATOM 273 O ARG X 18 22.649 0.889 -2.779 1.00 0.00 O ATOM 274 CB ARG X 18 25.103 1.817 -4.110 1.00 0.00 C ATOM 275 CG ARG X 18 25.394 0.386 -4.556 1.00 0.00 C ATOM 276 CD ARG X 18 26.792 -0.022 -4.088 1.00 0.00 C ATOM 277 NE ARG X 18 26.716 -1.217 -3.255 1.00 0.00 N ATOM 278 CZ ARG X 18 26.442 -1.136 -1.958 1.00 0.00 C ATOM 279 NH1 ARG X 18 26.232 0.028 -1.408 1.00 0.00 N ATOM 280 NH2 ARG X 18 26.386 -2.220 -1.233 1.00 0.00 N ATOM 0 H ARG X 18 23.873 4.242 -4.124 1.00 0.00 H new ATOM 0 HA ARG X 18 23.389 1.575 -5.361 1.00 0.00 H new ATOM 0 HB2 ARG X 18 25.816 2.504 -4.566 1.00 0.00 H new ATOM 0 HB3 ARG X 18 25.223 1.904 -3.030 1.00 0.00 H new ATOM 0 HG2 ARG X 18 24.648 -0.293 -4.143 1.00 0.00 H new ATOM 0 HG3 ARG X 18 25.326 0.312 -5.641 1.00 0.00 H new ATOM 0 HD2 ARG X 18 27.431 -0.211 -4.950 1.00 0.00 H new ATOM 0 HD3 ARG X 18 27.248 0.793 -3.526 1.00 0.00 H new ATOM 0 HE ARG X 18 26.876 -2.132 -3.676 1.00 0.00 H new ATOM 0 HH11 ARG X 18 26.278 0.875 -1.974 1.00 0.00 H new ATOM 0 HH12 ARG X 18 26.021 0.091 -0.412 1.00 0.00 H new ATOM 0 HH21 ARG X 18 26.553 -3.130 -1.663 1.00 0.00 H new ATOM 0 HH22 ARG X 18 26.176 -2.157 -0.237 1.00 0.00 H new ATOM 294 N ALA X 19 22.046 3.053 -3.002 1.00 0.00 N ATOM 295 CA ALA X 19 21.106 3.044 -1.903 1.00 0.00 C ATOM 296 C ALA X 19 19.708 3.382 -2.403 1.00 0.00 C ATOM 297 O ALA X 19 18.718 2.829 -1.926 1.00 0.00 O ATOM 298 CB ALA X 19 21.552 4.065 -0.867 1.00 0.00 C ATOM 0 H ALA X 19 22.124 3.952 -3.477 1.00 0.00 H new ATOM 0 HA ALA X 19 21.078 2.051 -1.453 1.00 0.00 H new ATOM 0 HB1 ALA X 19 20.850 4.067 -0.033 1.00 0.00 H new ATOM 0 HB2 ALA X 19 22.546 3.805 -0.504 1.00 0.00 H new ATOM 0 HB3 ALA X 19 21.579 5.056 -1.321 1.00 0.00 H new ATOM 304 N GLN X 20 19.632 4.286 -3.377 1.00 0.00 N ATOM 305 CA GLN X 20 18.343 4.675 -3.936 1.00 0.00 C ATOM 306 C GLN X 20 17.764 3.529 -4.757 1.00 0.00 C ATOM 307 O GLN X 20 16.850 2.836 -4.312 1.00 0.00 O ATOM 308 CB GLN X 20 18.502 5.916 -4.820 1.00 0.00 C ATOM 309 CG GLN X 20 17.760 7.100 -4.194 1.00 0.00 C ATOM 310 CD GLN X 20 18.113 8.386 -4.934 1.00 0.00 C ATOM 311 OE1 GLN X 20 18.739 8.341 -5.993 1.00 0.00 O ATOM 312 NE2 GLN X 20 17.744 9.535 -4.439 1.00 0.00 N ATOM 0 H GLN X 20 20.437 4.757 -3.790 1.00 0.00 H new ATOM 0 HA GLN X 20 17.663 4.908 -3.117 1.00 0.00 H new ATOM 0 HB2 GLN X 20 19.559 6.158 -4.936 1.00 0.00 H new ATOM 0 HB3 GLN X 20 18.110 5.716 -5.817 1.00 0.00 H new ATOM 0 HG2 GLN X 20 16.684 6.930 -4.237 1.00 0.00 H new ATOM 0 HG3 GLN X 20 18.027 7.191 -3.141 1.00 0.00 H new ATOM 0 HE21 GLN X 20 17.225 9.569 -3.561 1.00 0.00 H new ATOM 0 HE22 GLN X 20 17.974 10.399 -4.930 1.00 0.00 H new ATOM 321 N ASP X 21 18.308 3.329 -5.951 1.00 0.00 N ATOM 322 CA ASP X 21 17.841 2.256 -6.817 1.00 0.00 C ATOM 323 C ASP X 21 17.807 0.940 -6.048 1.00 0.00 C ATOM 324 O ASP X 21 17.217 -0.042 -6.497 1.00 0.00 O ATOM 325 CB ASP X 21 18.771 2.122 -8.025 1.00 0.00 C ATOM 326 CG ASP X 21 17.978 2.308 -9.316 1.00 0.00 C ATOM 327 OD1 ASP X 21 17.223 3.263 -9.391 1.00 0.00 O ATOM 328 OD2 ASP X 21 18.140 1.494 -10.209 1.00 0.00 O ATOM 0 H ASP X 21 19.066 3.891 -6.338 1.00 0.00 H new ATOM 0 HA ASP X 21 16.834 2.493 -7.161 1.00 0.00 H new ATOM 0 HB2 ASP X 21 19.566 2.865 -7.967 1.00 0.00 H new ATOM 0 HB3 ASP X 21 19.249 1.142 -8.020 1.00 0.00 H new ATOM 333 N PHE X 22 18.450 0.932 -4.884 1.00 0.00 N ATOM 334 CA PHE X 22 18.501 -0.257 -4.050 1.00 0.00 C ATOM 335 C PHE X 22 17.357 -0.268 -3.038 1.00 0.00 C ATOM 336 O PHE X 22 16.407 -1.037 -3.170 1.00 0.00 O ATOM 337 CB PHE X 22 19.837 -0.302 -3.310 1.00 0.00 C ATOM 338 CG PHE X 22 20.094 -1.714 -2.869 1.00 0.00 C ATOM 339 CD1 PHE X 22 20.330 -2.702 -3.826 1.00 0.00 C ATOM 340 CD2 PHE X 22 20.084 -2.038 -1.509 1.00 0.00 C ATOM 341 CE1 PHE X 22 20.557 -4.017 -3.428 1.00 0.00 C ATOM 342 CE2 PHE X 22 20.312 -3.357 -1.107 1.00 0.00 C ATOM 343 CZ PHE X 22 20.548 -4.350 -2.068 1.00 0.00 C ATOM 0 H PHE X 22 18.942 1.738 -4.500 1.00 0.00 H new ATOM 0 HA PHE X 22 18.400 -1.132 -4.692 1.00 0.00 H new ATOM 0 HB2 PHE X 22 20.641 0.043 -3.960 1.00 0.00 H new ATOM 0 HB3 PHE X 22 19.815 0.365 -2.448 1.00 0.00 H new ATOM 0 HD1 PHE X 22 20.337 -2.447 -4.875 1.00 0.00 H new ATOM 0 HD2 PHE X 22 19.901 -1.271 -0.771 1.00 0.00 H new ATOM 0 HE1 PHE X 22 20.740 -4.781 -4.169 1.00 0.00 H new ATOM 0 HE2 PHE X 22 20.306 -3.611 -0.057 1.00 0.00 H new ATOM 0 HZ PHE X 22 20.723 -5.370 -1.760 1.00 0.00 H new ATOM 353 N VAL X 23 17.459 0.586 -2.024 1.00 0.00 N ATOM 354 CA VAL X 23 16.433 0.658 -0.988 1.00 0.00 C ATOM 355 C VAL X 23 15.046 0.877 -1.589 1.00 0.00 C ATOM 356 O VAL X 23 14.052 0.925 -0.864 1.00 0.00 O ATOM 357 CB VAL X 23 16.750 1.796 -0.017 1.00 0.00 C ATOM 358 CG1 VAL X 23 15.636 1.903 1.025 1.00 0.00 C ATOM 359 CG2 VAL X 23 18.078 1.509 0.686 1.00 0.00 C ATOM 0 H VAL X 23 18.236 1.234 -1.897 1.00 0.00 H new ATOM 0 HA VAL X 23 16.431 -0.294 -0.457 1.00 0.00 H new ATOM 0 HB VAL X 23 16.824 2.734 -0.568 1.00 0.00 H new ATOM 0 HG11 VAL X 23 15.862 2.714 1.717 1.00 0.00 H new ATOM 0 HG12 VAL X 23 14.689 2.106 0.525 1.00 0.00 H new ATOM 0 HG13 VAL X 23 15.562 0.966 1.576 1.00 0.00 H new ATOM 0 HG21 VAL X 23 18.306 2.319 1.379 1.00 0.00 H new ATOM 0 HG22 VAL X 23 18.003 0.571 1.237 1.00 0.00 H new ATOM 0 HG23 VAL X 23 18.873 1.432 -0.056 1.00 0.00 H new ATOM 369 N GLN X 24 14.975 1.007 -2.911 1.00 0.00 N ATOM 370 CA GLN X 24 13.693 1.218 -3.571 1.00 0.00 C ATOM 371 C GLN X 24 12.987 -0.110 -3.805 1.00 0.00 C ATOM 372 O GLN X 24 11.769 -0.149 -3.980 1.00 0.00 O ATOM 373 CB GLN X 24 13.896 1.941 -4.907 1.00 0.00 C ATOM 374 CG GLN X 24 13.580 3.436 -4.760 1.00 0.00 C ATOM 375 CD GLN X 24 14.609 4.112 -3.855 1.00 0.00 C ATOM 376 OE1 GLN X 24 14.918 3.576 -2.705 1.00 0.00 O flip ATOM 377 NE2 GLN X 24 15.145 5.161 -4.207 1.00 0.00 N flip ATOM 0 H GLN X 24 15.779 0.970 -3.538 1.00 0.00 H new ATOM 0 HA GLN X 24 13.072 1.836 -2.922 1.00 0.00 H new ATOM 0 HB2 GLN X 24 14.924 1.812 -5.245 1.00 0.00 H new ATOM 0 HB3 GLN X 24 13.252 1.500 -5.668 1.00 0.00 H new ATOM 0 HG2 GLN X 24 13.580 3.912 -5.740 1.00 0.00 H new ATOM 0 HG3 GLN X 24 12.581 3.564 -4.344 1.00 0.00 H new ATOM 0 HE21 GLN X 24 14.904 5.580 -5.105 1.00 0.00 H new ATOM 0 HE22 GLN X 24 15.830 5.612 -3.601 1.00 0.00 H new ATOM 386 N TRP X 25 13.749 -1.198 -3.780 1.00 0.00 N ATOM 387 CA TRP X 25 13.166 -2.517 -3.964 1.00 0.00 C ATOM 388 C TRP X 25 13.128 -3.228 -2.628 1.00 0.00 C ATOM 389 O TRP X 25 12.191 -3.964 -2.322 1.00 0.00 O ATOM 390 CB TRP X 25 13.997 -3.349 -4.918 1.00 0.00 C ATOM 391 CG TRP X 25 14.188 -4.674 -4.278 1.00 0.00 C ATOM 392 CD1 TRP X 25 13.381 -5.733 -4.440 1.00 0.00 C ATOM 393 CD2 TRP X 25 15.216 -5.073 -3.344 1.00 0.00 C ATOM 394 NE1 TRP X 25 13.870 -6.787 -3.679 1.00 0.00 N ATOM 395 CE2 TRP X 25 15.010 -6.419 -2.982 1.00 0.00 C ATOM 396 CE3 TRP X 25 16.305 -4.397 -2.796 1.00 0.00 C ATOM 397 CZ2 TRP X 25 15.871 -7.070 -2.092 1.00 0.00 C ATOM 398 CZ3 TRP X 25 17.167 -5.035 -1.910 1.00 0.00 C ATOM 399 CH2 TRP X 25 16.957 -6.373 -1.556 1.00 0.00 C ATOM 0 H TRP X 25 14.759 -1.192 -3.636 1.00 0.00 H new ATOM 0 HA TRP X 25 12.164 -2.396 -4.375 1.00 0.00 H new ATOM 0 HB2 TRP X 25 13.493 -3.453 -5.879 1.00 0.00 H new ATOM 0 HB3 TRP X 25 14.957 -2.871 -5.111 1.00 0.00 H new ATOM 0 HD1 TRP X 25 12.497 -5.761 -5.060 1.00 0.00 H new ATOM 0 HE1 TRP X 25 13.445 -7.713 -3.638 1.00 0.00 H new ATOM 0 HE3 TRP X 25 16.482 -3.365 -3.063 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 15.698 -8.101 -1.822 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 18.004 -4.495 -1.493 1.00 0.00 H new ATOM 0 HH2 TRP X 25 17.632 -6.865 -0.871 1.00 0.00 H new ATOM 410 N LEU X 26 14.171 -3.009 -1.836 1.00 0.00 N ATOM 411 CA LEU X 26 14.255 -3.641 -0.536 1.00 0.00 C ATOM 412 C LEU X 26 12.970 -3.389 0.247 1.00 0.00 C ATOM 413 O LEU X 26 12.537 -4.228 1.039 1.00 0.00 O ATOM 414 CB LEU X 26 15.450 -3.095 0.254 1.00 0.00 C ATOM 415 CG LEU X 26 15.656 -3.916 1.544 1.00 0.00 C ATOM 416 CD1 LEU X 26 16.414 -5.219 1.247 1.00 0.00 C ATOM 417 CD2 LEU X 26 16.463 -3.081 2.540 1.00 0.00 C ATOM 0 H LEU X 26 14.959 -2.405 -2.072 1.00 0.00 H new ATOM 0 HA LEU X 26 14.390 -4.713 -0.682 1.00 0.00 H new ATOM 0 HB2 LEU X 26 16.350 -3.136 -0.359 1.00 0.00 H new ATOM 0 HB3 LEU X 26 15.282 -2.047 0.504 1.00 0.00 H new ATOM 0 HG LEU X 26 14.681 -4.169 1.960 1.00 0.00 H new ATOM 0 HD11 LEU X 26 16.547 -5.781 2.171 1.00 0.00 H new ATOM 0 HD12 LEU X 26 15.844 -5.818 0.537 1.00 0.00 H new ATOM 0 HD13 LEU X 26 17.389 -4.984 0.821 1.00 0.00 H new ATOM 0 HD21 LEU X 26 16.614 -3.653 3.456 1.00 0.00 H new ATOM 0 HD22 LEU X 26 17.430 -2.830 2.105 1.00 0.00 H new ATOM 0 HD23 LEU X 26 15.920 -2.164 2.770 1.00 0.00 H new ATOM 429 N MET X 27 12.376 -2.216 0.036 1.00 0.00 N ATOM 430 CA MET X 27 11.153 -1.853 0.743 1.00 0.00 C ATOM 431 C MET X 27 9.913 -2.151 -0.097 1.00 0.00 C ATOM 432 O MET X 27 8.805 -1.745 0.256 1.00 0.00 O ATOM 433 CB MET X 27 11.188 -0.366 1.098 1.00 0.00 C ATOM 434 CG MET X 27 11.096 0.466 -0.183 1.00 0.00 C ATOM 435 SD MET X 27 9.421 1.135 -0.347 1.00 0.00 S ATOM 436 CE MET X 27 9.877 2.687 -1.156 1.00 0.00 C ATOM 0 H MET X 27 12.719 -1.508 -0.613 1.00 0.00 H new ATOM 0 HA MET X 27 11.097 -2.452 1.652 1.00 0.00 H new ATOM 0 HB2 MET X 27 10.361 -0.121 1.764 1.00 0.00 H new ATOM 0 HB3 MET X 27 12.108 -0.130 1.632 1.00 0.00 H new ATOM 0 HG2 MET X 27 11.823 1.278 -0.155 1.00 0.00 H new ATOM 0 HG3 MET X 27 11.340 -0.150 -1.048 1.00 0.00 H new ATOM 0 HE1 MET X 27 8.979 3.271 -1.355 1.00 0.00 H new ATOM 0 HE2 MET X 27 10.542 3.255 -0.505 1.00 0.00 H new ATOM 0 HE3 MET X 27 10.385 2.472 -2.096 1.00 0.00 H new