USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 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 : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot -79:sc= -1.96! USER MOD Single : A 27 ASN : amide:sc= -0.149 X(o=-0.15,f=0) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -13.519 -6.947 1.107 1.00 0.00 N ATOM 362 CA ASP A 21 -13.842 -6.845 2.520 1.00 0.00 C ATOM 363 C ASP A 21 -14.706 -5.604 2.754 1.00 0.00 C ATOM 364 O ASP A 21 -14.298 -4.490 2.429 1.00 0.00 O ATOM 365 CB ASP A 21 -12.576 -6.707 3.367 1.00 0.00 C ATOM 366 CG ASP A 21 -12.772 -6.010 4.714 1.00 0.00 C ATOM 367 OD1 ASP A 21 -13.052 -4.792 4.688 1.00 0.00 O ATOM 368 OD2 ASP A 21 -12.637 -6.711 5.740 1.00 0.00 O ATOM 0 HA ASP A 21 -14.372 -7.752 2.810 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.166 -7.701 3.546 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.832 -6.154 2.794 1.00 0.00 H new ATOM 373 N LYS A 22 -15.882 -5.838 3.316 1.00 0.00 N ATOM 374 CA LYS A 22 -16.807 -4.752 3.598 1.00 0.00 C ATOM 375 C LYS A 22 -17.237 -4.101 2.281 1.00 0.00 C ATOM 376 O LYS A 22 -17.846 -3.033 2.284 1.00 0.00 O ATOM 377 CB LYS A 22 -16.190 -3.770 4.597 1.00 0.00 C ATOM 378 CG LYS A 22 -17.243 -3.261 5.584 1.00 0.00 C ATOM 379 CD LYS A 22 -16.873 -3.637 7.020 1.00 0.00 C ATOM 380 CE LYS A 22 -16.385 -2.414 7.800 1.00 0.00 C ATOM 381 NZ LYS A 22 -16.370 -2.697 9.252 1.00 0.00 N ATOM 0 H LYS A 22 -16.217 -6.764 3.584 1.00 0.00 H new ATOM 0 HA LYS A 22 -17.710 -5.133 4.076 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -15.382 -4.258 5.141 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -15.751 -2.928 4.062 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -17.333 -2.178 5.499 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -18.216 -3.682 5.333 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -17.739 -4.070 7.521 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -16.095 -4.401 7.011 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -15.384 -2.139 7.467 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -17.034 -1.563 7.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -16.036 -1.857 9.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -17.331 -2.938 9.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -15.732 -3.496 9.443 1.00 0.00 H new ATOM 395 N TRP A 23 -16.905 -4.772 1.189 1.00 0.00 N ATOM 396 CA TRP A 23 -17.250 -4.273 -0.130 1.00 0.00 C ATOM 397 C TRP A 23 -18.768 -4.371 -0.292 1.00 0.00 C ATOM 398 O TRP A 23 -19.453 -4.916 0.574 1.00 0.00 O ATOM 399 CB TRP A 23 -16.483 -5.026 -1.219 1.00 0.00 C ATOM 400 CG TRP A 23 -17.371 -5.878 -2.129 1.00 0.00 C ATOM 401 CD1 TRP A 23 -17.957 -7.050 -1.848 1.00 0.00 C ATOM 402 CD2 TRP A 23 -17.750 -5.576 -3.488 1.00 0.00 C ATOM 403 NE1 TRP A 23 -18.684 -7.523 -2.921 1.00 0.00 N ATOM 404 CE2 TRP A 23 -18.555 -6.597 -3.950 1.00 0.00 C ATOM 405 CE3 TRP A 23 -17.426 -4.475 -4.300 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -19.101 -6.620 -5.238 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -17.980 -4.512 -5.585 1.00 0.00 C ATOM 408 CH2 TRP A 23 -18.791 -5.533 -6.065 1.00 0.00 C ATOM 0 H TRP A 23 -16.400 -5.658 1.191 1.00 0.00 H new ATOM 0 HA TRP A 23 -16.956 -3.229 -0.235 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -15.939 -4.306 -1.830 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -15.740 -5.669 -0.747 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -17.871 -7.560 -0.900 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -19.218 -8.392 -2.953 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -16.799 -3.664 -3.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -19.728 -7.432 -5.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -17.762 -3.689 -6.250 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -19.181 -5.489 -7.071 1.00 0.00 H new ATOM 419 N CYS A 24 -19.249 -3.836 -1.404 1.00 0.00 N ATOM 420 CA CYS A 24 -20.673 -3.857 -1.689 1.00 0.00 C ATOM 421 C CYS A 24 -20.980 -2.739 -2.687 1.00 0.00 C ATOM 422 O CYS A 24 -21.656 -1.769 -2.350 1.00 0.00 O ATOM 423 CB CYS A 24 -21.508 -3.727 -0.412 1.00 0.00 C ATOM 424 SG CYS A 24 -20.867 -2.520 0.804 1.00 0.00 S ATOM 0 H CYS A 24 -18.678 -3.385 -2.119 1.00 0.00 H new ATOM 0 HA CYS A 24 -20.944 -4.818 -2.126 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -22.523 -3.441 -0.686 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -21.570 -4.705 0.066 1.00 0.00 H new ATOM 0 HG CYS A 24 -19.889 -3.055 1.473 1.00 0.00 H new ATOM 429 N ARG A 25 -20.469 -2.914 -3.897 1.00 0.00 N ATOM 430 CA ARG A 25 -20.679 -1.932 -4.948 1.00 0.00 C ATOM 431 C ARG A 25 -21.906 -2.302 -5.782 1.00 0.00 C ATOM 432 O ARG A 25 -22.527 -1.437 -6.397 1.00 0.00 O ATOM 433 CB ARG A 25 -19.458 -1.835 -5.864 1.00 0.00 C ATOM 434 CG ARG A 25 -19.299 -0.419 -6.419 1.00 0.00 C ATOM 435 CD ARG A 25 -18.543 -0.432 -7.749 1.00 0.00 C ATOM 436 NE ARG A 25 -18.517 0.929 -8.331 1.00 0.00 N ATOM 437 CZ ARG A 25 -17.672 1.894 -7.944 1.00 0.00 C ATOM 438 NH1 ARG A 25 -16.778 1.655 -6.975 1.00 0.00 N ATOM 439 NH2 ARG A 25 -17.720 3.099 -8.529 1.00 0.00 N ATOM 0 H ARG A 25 -19.910 -3.721 -4.173 1.00 0.00 H new ATOM 0 HA ARG A 25 -20.838 -0.965 -4.471 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -18.561 -2.115 -5.311 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -19.559 -2.543 -6.687 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -20.281 0.033 -6.559 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -18.764 0.200 -5.699 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -17.525 -0.790 -7.594 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -19.022 -1.124 -8.442 1.00 0.00 H new ATOM 0 HE ARG A 25 -19.183 1.145 -9.072 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -16.740 0.737 -6.531 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -16.135 2.391 -6.681 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -18.399 3.280 -9.268 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -17.077 3.834 -8.235 1.00 0.00 H new ATOM 453 N LEU A 26 -22.220 -3.589 -5.775 1.00 0.00 N ATOM 454 CA LEU A 26 -23.363 -4.085 -6.525 1.00 0.00 C ATOM 455 C LEU A 26 -24.110 -5.119 -5.680 1.00 0.00 C ATOM 456 O LEU A 26 -23.810 -5.297 -4.502 1.00 0.00 O ATOM 457 CB LEU A 26 -22.920 -4.609 -7.892 1.00 0.00 C ATOM 458 CG LEU A 26 -22.532 -3.549 -8.924 1.00 0.00 C ATOM 459 CD1 LEU A 26 -21.024 -3.295 -8.908 1.00 0.00 C ATOM 460 CD2 LEU A 26 -23.035 -3.931 -10.318 1.00 0.00 C ATOM 0 H LEU A 26 -21.704 -4.304 -5.262 1.00 0.00 H new ATOM 0 HA LEU A 26 -24.064 -3.277 -6.733 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -22.068 -5.273 -7.745 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -23.728 -5.212 -8.307 1.00 0.00 H new ATOM 0 HG LEU A 26 -23.019 -2.612 -8.652 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -20.775 -2.537 -9.651 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -20.724 -2.947 -7.920 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -20.497 -4.220 -9.142 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -22.746 -3.161 -11.033 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -22.597 -4.884 -10.614 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -24.121 -4.021 -10.301 1.00 0.00 H new ATOM 472 N ASN A 27 -25.069 -5.775 -6.319 1.00 0.00 N ATOM 473 CA ASN A 27 -25.861 -6.787 -5.642 1.00 0.00 C ATOM 474 C ASN A 27 -24.944 -7.650 -4.773 1.00 0.00 C ATOM 475 O ASN A 27 -24.075 -8.353 -5.289 1.00 0.00 O ATOM 476 CB ASN A 27 -26.559 -7.704 -6.648 1.00 0.00 C ATOM 477 CG ASN A 27 -27.434 -8.737 -5.934 1.00 0.00 C ATOM 478 OD1 ASN A 27 -28.537 -8.458 -5.495 1.00 0.00 O ATOM 479 ND2 ASN A 27 -26.880 -9.944 -5.843 1.00 0.00 N ATOM 0 H ASN A 27 -25.315 -5.625 -7.298 1.00 0.00 H new ATOM 0 HA ASN A 27 -26.611 -6.278 -5.036 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -27.172 -7.108 -7.324 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -25.814 -8.213 -7.259 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -27.384 -10.703 -5.384 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -25.952 -10.110 -6.232 1.00 0.00 H new ATOM 486 N LEU A 28 -25.168 -7.570 -3.470 1.00 0.00 N ATOM 487 CA LEU A 28 -24.372 -8.334 -2.525 1.00 0.00 C ATOM 488 C LEU A 28 -24.940 -9.752 -2.416 1.00 0.00 C ATOM 489 O LEU A 28 -25.716 -10.181 -3.269 1.00 0.00 O ATOM 490 CB LEU A 28 -24.283 -7.603 -1.184 1.00 0.00 C ATOM 491 CG LEU A 28 -22.917 -7.632 -0.495 1.00 0.00 C ATOM 492 CD1 LEU A 28 -21.846 -6.980 -1.371 1.00 0.00 C ATOM 493 CD2 LEU A 28 -22.991 -6.990 0.892 1.00 0.00 C ATOM 0 H LEU A 28 -25.890 -6.987 -3.046 1.00 0.00 H new ATOM 0 HA LEU A 28 -23.345 -8.427 -2.879 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -24.567 -6.562 -1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -25.019 -8.036 -0.507 1.00 0.00 H new ATOM 0 HG LEU A 28 -22.627 -8.673 -0.355 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -20.885 -7.014 -0.857 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -21.772 -7.518 -2.316 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -22.117 -5.942 -1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -22.008 -7.023 1.361 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -23.313 -5.953 0.796 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -23.705 -7.536 1.508 1.00 0.00 H new ATOM 505 N GLY A 29 -24.533 -10.438 -1.358 1.00 0.00 N ATOM 506 CA GLY A 29 -24.992 -11.797 -1.127 1.00 0.00 C ATOM 507 C GLY A 29 -26.462 -11.815 -0.706 1.00 0.00 C ATOM 508 O GLY A 29 -27.170 -10.807 -0.664 1.00 0.00 O ATOM 0 H GLY A 29 -23.891 -10.078 -0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -24.863 -12.387 -2.034 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -24.383 -12.264 -0.353 1.00 0.00 H new ATOM 512 N PRO A 30 -26.946 -13.030 -0.377 1.00 0.00 N ATOM 513 CA PRO A 30 -28.389 -13.253 -0.100 1.00 0.00 C ATOM 514 C PRO A 30 -29.032 -12.460 1.089 1.00 0.00 C ATOM 515 O PRO A 30 -29.843 -13.115 1.742 1.00 0.00 O ATOM 516 CB PRO A 30 -28.419 -14.791 0.054 1.00 0.00 C ATOM 517 CG PRO A 30 -27.011 -15.194 0.513 1.00 0.00 C ATOM 518 CD PRO A 30 -26.081 -14.208 -0.194 1.00 0.00 C ATOM 0 HA PRO A 30 -29.025 -12.855 -0.890 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -29.170 -15.096 0.783 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -28.676 -15.273 -0.889 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -26.912 -15.126 1.596 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -26.783 -16.223 0.236 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -25.202 -13.977 0.407 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -25.722 -14.600 -1.146 1.00 0.00 H new ATOM 526 N ALA A 31 -28.714 -11.199 1.338 1.00 0.00 N ATOM 527 CA ALA A 31 -29.324 -10.476 2.441 1.00 0.00 C ATOM 528 C ALA A 31 -28.871 -9.015 2.402 1.00 0.00 C ATOM 529 O ALA A 31 -28.690 -8.389 3.444 1.00 0.00 O ATOM 530 CB ALA A 31 -28.966 -11.161 3.761 1.00 0.00 C ATOM 0 H ALA A 31 -28.041 -10.658 0.794 1.00 0.00 H new ATOM 0 HA ALA A 31 -30.410 -10.487 2.351 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -29.424 -10.619 4.588 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -29.336 -12.186 3.751 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -27.883 -11.167 3.886 1.00 0.00 H new ATOM 536 N TRP A 32 -28.701 -8.515 1.186 1.00 0.00 N ATOM 537 CA TRP A 32 -28.273 -7.139 0.997 1.00 0.00 C ATOM 538 C TRP A 32 -29.047 -6.562 -0.190 1.00 0.00 C ATOM 539 O TRP A 32 -30.148 -7.017 -0.498 1.00 0.00 O ATOM 540 CB TRP A 32 -26.756 -7.057 0.818 1.00 0.00 C ATOM 541 CG TRP A 32 -26.072 -6.057 1.753 1.00 0.00 C ATOM 542 CD1 TRP A 32 -26.115 -4.718 1.702 1.00 0.00 C ATOM 543 CD2 TRP A 32 -25.237 -6.372 2.886 1.00 0.00 C ATOM 544 NE1 TRP A 32 -25.370 -4.150 2.716 1.00 0.00 N ATOM 545 CE2 TRP A 32 -24.821 -5.188 3.460 1.00 0.00 C ATOM 546 CE3 TRP A 32 -24.847 -7.617 3.410 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -23.992 -5.131 4.586 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -24.018 -7.543 4.537 1.00 0.00 C ATOM 549 CH2 TRP A 32 -23.590 -6.360 5.125 1.00 0.00 C ATOM 0 H TRP A 32 -28.852 -9.038 0.323 1.00 0.00 H new ATOM 0 HA TRP A 32 -28.495 -6.541 1.881 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -26.327 -8.045 0.983 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -26.537 -6.783 -0.214 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -26.663 -4.155 0.961 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -25.245 -3.152 2.888 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -25.161 -8.556 2.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -23.679 -4.191 5.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -23.689 -8.471 4.980 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -22.950 -6.387 5.994 1.00 0.00 H new