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 4:sc= -5.3! USER MOD Single : A 27 ASN : amide:sc= -0.209 K(o=-0.21,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -12.760 -6.030 9.056 1.00 0.00 N ATOM 362 CA ASP A 21 -11.659 -5.852 9.987 1.00 0.00 C ATOM 363 C ASP A 21 -12.166 -6.060 11.416 1.00 0.00 C ATOM 364 O ASP A 21 -12.699 -5.137 12.030 1.00 0.00 O ATOM 365 CB ASP A 21 -11.081 -4.439 9.892 1.00 0.00 C ATOM 366 CG ASP A 21 -10.610 -4.026 8.497 1.00 0.00 C ATOM 367 OD1 ASP A 21 -10.100 -4.916 7.783 1.00 0.00 O ATOM 368 OD2 ASP A 21 -10.769 -2.828 8.176 1.00 0.00 O ATOM 0 HA ASP A 21 -10.884 -6.577 9.736 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -11.837 -3.730 10.228 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -10.240 -4.359 10.581 1.00 0.00 H new ATOM 373 N LYS A 22 -11.983 -7.279 11.903 1.00 0.00 N ATOM 374 CA LYS A 22 -12.416 -7.620 13.248 1.00 0.00 C ATOM 375 C LYS A 22 -13.841 -7.109 13.466 1.00 0.00 C ATOM 376 O LYS A 22 -14.246 -6.853 14.599 1.00 0.00 O ATOM 377 CB LYS A 22 -11.412 -7.102 14.281 1.00 0.00 C ATOM 378 CG LYS A 22 -10.453 -8.212 14.717 1.00 0.00 C ATOM 379 CD LYS A 22 -8.996 -7.776 14.549 1.00 0.00 C ATOM 380 CE LYS A 22 -8.634 -6.676 15.549 1.00 0.00 C ATOM 381 NZ LYS A 22 -8.214 -5.448 14.840 1.00 0.00 N ATOM 0 H LYS A 22 -11.541 -8.042 11.391 1.00 0.00 H new ATOM 0 HA LYS A 22 -12.442 -8.702 13.377 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.846 -6.272 13.859 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.945 -6.715 15.149 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.641 -8.471 15.759 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.638 -9.110 14.127 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.338 -8.633 14.691 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.835 -7.416 13.533 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.491 -6.460 16.186 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.831 -7.019 16.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.972 -4.712 15.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.383 -5.655 14.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.992 -5.112 14.236 1.00 0.00 H new ATOM 395 N TRP A 23 -14.562 -6.973 12.362 1.00 0.00 N ATOM 396 CA TRP A 23 -15.933 -6.496 12.418 1.00 0.00 C ATOM 397 C TRP A 23 -16.712 -7.408 13.369 1.00 0.00 C ATOM 398 O TRP A 23 -16.123 -8.238 14.059 1.00 0.00 O ATOM 399 CB TRP A 23 -16.547 -6.427 11.018 1.00 0.00 C ATOM 400 CG TRP A 23 -17.716 -7.391 10.804 1.00 0.00 C ATOM 401 CD1 TRP A 23 -17.697 -8.730 10.832 1.00 0.00 C ATOM 402 CD2 TRP A 23 -19.085 -7.033 10.523 1.00 0.00 C ATOM 403 NE1 TRP A 23 -18.948 -9.260 10.592 1.00 0.00 N ATOM 404 CE2 TRP A 23 -19.819 -8.194 10.399 1.00 0.00 C ATOM 405 CE3 TRP A 23 -19.684 -5.769 10.381 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -21.192 -8.208 10.125 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -21.057 -5.800 10.107 1.00 0.00 C ATOM 408 CH2 TRP A 23 -21.811 -6.961 9.979 1.00 0.00 C ATOM 0 H TRP A 23 -14.222 -7.185 11.424 1.00 0.00 H new ATOM 0 HA TRP A 23 -15.972 -5.477 12.803 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -16.890 -5.409 10.832 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -15.773 -6.642 10.282 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -16.813 -9.321 11.019 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -19.189 -10.251 10.562 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -19.129 -4.847 10.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -21.744 -9.132 10.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -21.566 -4.855 9.987 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -22.869 -6.901 9.768 1.00 0.00 H new ATOM 419 N CYS A 24 -18.024 -7.223 13.372 1.00 0.00 N ATOM 420 CA CYS A 24 -18.889 -8.019 14.226 1.00 0.00 C ATOM 421 C CYS A 24 -18.250 -8.103 15.613 1.00 0.00 C ATOM 422 O CYS A 24 -17.707 -9.141 15.989 1.00 0.00 O ATOM 423 CB CYS A 24 -19.150 -9.405 13.633 1.00 0.00 C ATOM 424 SG CYS A 24 -17.644 -10.374 13.257 1.00 0.00 S ATOM 0 H CYS A 24 -18.509 -6.534 12.797 1.00 0.00 H new ATOM 0 HA CYS A 24 -19.865 -7.541 14.305 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -19.766 -9.973 14.330 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -19.729 -9.290 12.717 1.00 0.00 H new ATOM 0 HG CYS A 24 -16.595 -9.719 13.659 1.00 0.00 H new ATOM 429 N ARG A 25 -18.335 -6.996 16.338 1.00 0.00 N ATOM 430 CA ARG A 25 -17.771 -6.932 17.675 1.00 0.00 C ATOM 431 C ARG A 25 -18.884 -6.992 18.724 1.00 0.00 C ATOM 432 O ARG A 25 -18.635 -7.326 19.881 1.00 0.00 O ATOM 433 CB ARG A 25 -16.965 -5.646 17.872 1.00 0.00 C ATOM 434 CG ARG A 25 -15.738 -5.898 18.751 1.00 0.00 C ATOM 435 CD ARG A 25 -14.624 -4.897 18.438 1.00 0.00 C ATOM 436 NE ARG A 25 -13.321 -5.431 18.892 1.00 0.00 N ATOM 437 CZ ARG A 25 -12.134 -4.931 18.523 1.00 0.00 C ATOM 438 NH1 ARG A 25 -12.079 -3.882 17.692 1.00 0.00 N ATOM 439 NH2 ARG A 25 -11.002 -5.480 18.986 1.00 0.00 N ATOM 0 H ARG A 25 -18.786 -6.137 16.024 1.00 0.00 H new ATOM 0 HA ARG A 25 -17.106 -7.787 17.795 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -16.650 -5.258 16.903 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -17.595 -4.884 18.331 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -16.017 -5.820 19.802 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -15.375 -6.913 18.592 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -14.592 -4.700 17.367 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.829 -3.947 18.931 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.327 -6.230 19.526 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.941 -3.464 17.340 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.176 -3.501 17.411 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.044 -6.278 19.619 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.098 -5.099 18.705 1.00 0.00 H new ATOM 453 N LEU A 26 -20.089 -6.665 18.281 1.00 0.00 N ATOM 454 CA LEU A 26 -21.241 -6.677 19.167 1.00 0.00 C ATOM 455 C LEU A 26 -22.086 -7.919 18.878 1.00 0.00 C ATOM 456 O LEU A 26 -21.643 -8.828 18.177 1.00 0.00 O ATOM 457 CB LEU A 26 -22.018 -5.364 19.054 1.00 0.00 C ATOM 458 CG LEU A 26 -21.210 -4.085 19.280 1.00 0.00 C ATOM 459 CD1 LEU A 26 -21.085 -3.279 17.985 1.00 0.00 C ATOM 460 CD2 LEU A 26 -21.808 -3.253 20.416 1.00 0.00 C ATOM 0 H LEU A 26 -20.293 -6.390 17.320 1.00 0.00 H new ATOM 0 HA LEU A 26 -20.922 -6.742 20.207 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -22.468 -5.315 18.062 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -22.836 -5.386 19.774 1.00 0.00 H new ATOM 0 HG LEU A 26 -20.202 -4.367 19.583 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -20.506 -2.375 18.174 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -20.581 -3.881 17.229 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -22.078 -3.006 17.629 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -21.215 -2.349 20.556 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -22.833 -2.979 20.166 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -21.803 -3.837 21.336 1.00 0.00 H new ATOM 472 N ASN A 27 -23.290 -7.919 19.434 1.00 0.00 N ATOM 473 CA ASN A 27 -24.202 -9.034 19.245 1.00 0.00 C ATOM 474 C ASN A 27 -24.829 -8.944 17.853 1.00 0.00 C ATOM 475 O ASN A 27 -26.008 -8.619 17.720 1.00 0.00 O ATOM 476 CB ASN A 27 -25.331 -9.002 20.276 1.00 0.00 C ATOM 477 CG ASN A 27 -24.941 -9.769 21.541 1.00 0.00 C ATOM 478 OD1 ASN A 27 -24.058 -10.611 21.540 1.00 0.00 O ATOM 479 ND2 ASN A 27 -25.646 -9.432 22.617 1.00 0.00 N ATOM 0 H ASN A 27 -23.654 -7.164 20.015 1.00 0.00 H new ATOM 0 HA ASN A 27 -23.635 -9.958 19.360 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -25.566 -7.969 20.531 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -26.233 -9.437 19.846 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -25.461 -9.887 23.511 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -26.372 -8.718 22.548 1.00 0.00 H new ATOM 486 N LEU A 28 -24.014 -9.239 16.851 1.00 0.00 N ATOM 487 CA LEU A 28 -24.474 -9.195 15.473 1.00 0.00 C ATOM 488 C LEU A 28 -25.715 -10.079 15.327 1.00 0.00 C ATOM 489 O LEU A 28 -26.258 -10.561 16.319 1.00 0.00 O ATOM 490 CB LEU A 28 -23.339 -9.566 14.517 1.00 0.00 C ATOM 491 CG LEU A 28 -23.267 -8.759 13.219 1.00 0.00 C ATOM 492 CD1 LEU A 28 -22.186 -7.677 13.305 1.00 0.00 C ATOM 493 CD2 LEU A 28 -23.063 -9.677 12.012 1.00 0.00 C ATOM 0 H LEU A 28 -23.037 -9.510 16.966 1.00 0.00 H new ATOM 0 HA LEU A 28 -24.769 -8.181 15.202 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -22.393 -9.452 15.046 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -23.436 -10.621 14.261 1.00 0.00 H new ATOM 0 HG LEU A 28 -24.222 -8.251 13.080 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -22.156 -7.118 12.370 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -22.415 -6.998 14.126 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -21.217 -8.144 13.480 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -23.015 -9.078 11.103 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -22.132 -10.232 12.130 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -23.896 -10.377 11.942 1.00 0.00 H new ATOM 505 N GLY A 29 -26.126 -10.265 14.081 1.00 0.00 N ATOM 506 CA GLY A 29 -27.292 -11.082 13.793 1.00 0.00 C ATOM 507 C GLY A 29 -27.063 -11.944 12.548 1.00 0.00 C ATOM 508 O GLY A 29 -25.970 -12.425 12.247 1.00 0.00 O ATOM 0 H GLY A 29 -25.672 -9.864 13.260 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -27.512 -11.722 14.647 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -28.161 -10.442 13.642 1.00 0.00 H new ATOM 512 N PRO A 30 -28.156 -12.146 11.787 1.00 0.00 N ATOM 513 CA PRO A 30 -28.150 -13.086 10.634 1.00 0.00 C ATOM 514 C PRO A 30 -26.982 -12.955 9.599 1.00 0.00 C ATOM 515 O PRO A 30 -27.086 -13.712 8.635 1.00 0.00 O ATOM 516 CB PRO A 30 -29.562 -12.842 10.055 1.00 0.00 C ATOM 517 CG PRO A 30 -29.942 -11.413 10.462 1.00 0.00 C ATOM 518 CD PRO A 30 -29.303 -11.222 11.838 1.00 0.00 C ATOM 0 HA PRO A 30 -27.948 -14.112 10.940 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -29.564 -12.953 8.971 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -30.276 -13.564 10.451 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -29.566 -10.683 9.745 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -31.024 -11.288 10.506 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -28.987 -10.191 11.999 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -29.992 -11.474 12.644 1.00 0.00 H new ATOM 526 N ALA A 31 -25.984 -12.101 9.776 1.00 0.00 N ATOM 527 CA ALA A 31 -24.905 -11.998 8.809 1.00 0.00 C ATOM 528 C ALA A 31 -23.563 -12.008 9.544 1.00 0.00 C ATOM 529 O ALA A 31 -22.905 -10.976 9.655 1.00 0.00 O ATOM 530 CB ALA A 31 -25.097 -10.738 7.963 1.00 0.00 C ATOM 0 H ALA A 31 -25.900 -11.474 10.576 1.00 0.00 H new ATOM 0 HA ALA A 31 -24.915 -12.851 8.131 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -24.288 -10.660 7.237 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -26.051 -10.794 7.438 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -25.090 -9.861 8.610 1.00 0.00 H new ATOM 536 N TRP A 32 -23.199 -13.188 10.027 1.00 0.00 N ATOM 537 CA TRP A 32 -21.947 -13.345 10.749 1.00 0.00 C ATOM 538 C TRP A 32 -20.951 -14.044 9.821 1.00 0.00 C ATOM 539 O TRP A 32 -21.087 -13.981 8.600 1.00 0.00 O ATOM 540 CB TRP A 32 -22.165 -14.095 12.064 1.00 0.00 C ATOM 541 CG TRP A 32 -21.795 -13.286 13.310 1.00 0.00 C ATOM 542 CD1 TRP A 32 -20.593 -12.803 13.652 1.00 0.00 C ATOM 543 CD2 TRP A 32 -22.688 -12.883 14.370 1.00 0.00 C ATOM 544 NE1 TRP A 32 -20.645 -12.121 14.851 1.00 0.00 N ATOM 545 CE2 TRP A 32 -21.960 -12.171 15.301 1.00 0.00 C ATOM 546 CE3 TRP A 32 -24.064 -13.112 14.536 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -22.521 -11.631 16.464 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -24.612 -12.566 15.704 1.00 0.00 C ATOM 549 CH2 TRP A 32 -23.892 -11.847 16.651 1.00 0.00 C ATOM 0 H TRP A 32 -23.748 -14.042 9.933 1.00 0.00 H new ATOM 0 HA TRP A 32 -21.539 -12.374 11.030 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -23.212 -14.391 12.133 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -21.575 -15.012 12.050 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -19.696 -12.931 13.064 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -19.863 -11.664 15.320 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -24.653 -13.665 13.820 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -21.929 -11.078 17.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -25.667 -12.714 15.881 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -24.388 -11.457 17.527 1.00 0.00 H new