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 180:sc= -0.017 USER MOD Single : A 27 ASN : amide:sc= -0.175 K(o=-0.17,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -13.305 -1.640 -1.226 1.00 0.00 N ATOM 362 CA ASP A 21 -13.844 -2.927 -1.631 1.00 0.00 C ATOM 363 C ASP A 21 -15.251 -3.091 -1.052 1.00 0.00 C ATOM 364 O ASP A 21 -15.445 -2.988 0.158 1.00 0.00 O ATOM 365 CB ASP A 21 -12.981 -4.075 -1.105 1.00 0.00 C ATOM 366 CG ASP A 21 -13.712 -5.410 -0.939 1.00 0.00 C ATOM 367 OD1 ASP A 21 -14.255 -5.890 -1.957 1.00 0.00 O ATOM 368 OD2 ASP A 21 -13.709 -5.920 0.203 1.00 0.00 O ATOM 0 HA ASP A 21 -13.861 -2.958 -2.720 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.141 -4.220 -1.785 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -12.564 -3.784 -0.141 1.00 0.00 H new ATOM 373 N LYS A 22 -16.198 -3.341 -1.945 1.00 0.00 N ATOM 374 CA LYS A 22 -17.581 -3.519 -1.538 1.00 0.00 C ATOM 375 C LYS A 22 -18.106 -2.211 -0.943 1.00 0.00 C ATOM 376 O LYS A 22 -19.184 -2.183 -0.351 1.00 0.00 O ATOM 377 CB LYS A 22 -17.714 -4.719 -0.598 1.00 0.00 C ATOM 378 CG LYS A 22 -18.973 -5.528 -0.915 1.00 0.00 C ATOM 379 CD LYS A 22 -18.733 -7.024 -0.699 1.00 0.00 C ATOM 380 CE LYS A 22 -20.025 -7.733 -0.287 1.00 0.00 C ATOM 381 NZ LYS A 22 -19.914 -8.249 1.095 1.00 0.00 N ATOM 0 H LYS A 22 -16.034 -3.424 -2.948 1.00 0.00 H new ATOM 0 HA LYS A 22 -18.205 -3.750 -2.402 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -16.835 -5.357 -0.690 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -17.750 -4.374 0.435 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -19.794 -5.193 -0.281 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -19.274 -5.350 -1.947 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -18.346 -7.470 -1.615 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -17.974 -7.167 0.070 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -20.865 -7.041 -0.357 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -20.231 -8.555 -0.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -20.799 -8.727 1.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -19.125 -8.925 1.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -19.740 -7.458 1.748 1.00 0.00 H new ATOM 395 N TRP A 23 -17.321 -1.159 -1.123 1.00 0.00 N ATOM 396 CA TRP A 23 -17.693 0.149 -0.611 1.00 0.00 C ATOM 397 C TRP A 23 -18.912 0.635 -1.399 1.00 0.00 C ATOM 398 O TRP A 23 -19.316 0.006 -2.376 1.00 0.00 O ATOM 399 CB TRP A 23 -16.513 1.120 -0.678 1.00 0.00 C ATOM 400 CG TRP A 23 -16.706 2.268 -1.669 1.00 0.00 C ATOM 401 CD1 TRP A 23 -16.626 2.228 -3.006 1.00 0.00 C ATOM 402 CD2 TRP A 23 -17.020 3.640 -1.345 1.00 0.00 C ATOM 403 NE1 TRP A 23 -16.862 3.467 -3.565 1.00 0.00 N ATOM 404 CE2 TRP A 23 -17.110 4.353 -2.524 1.00 0.00 C ATOM 405 CE3 TRP A 23 -17.220 4.257 -0.098 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -17.402 5.721 -2.570 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -17.512 5.625 -0.162 1.00 0.00 C ATOM 408 CH2 TRP A 23 -17.606 6.358 -1.340 1.00 0.00 C ATOM 0 H TRP A 23 -16.429 -1.186 -1.616 1.00 0.00 H new ATOM 0 HA TRP A 23 -17.961 0.089 0.444 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -16.342 1.536 0.315 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -15.615 0.566 -0.951 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -16.404 1.337 -3.575 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -16.856 3.691 -4.560 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -17.154 3.718 0.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -17.467 6.257 -3.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -17.676 6.148 0.769 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -17.835 7.413 -1.306 1.00 0.00 H new ATOM 419 N CYS A 24 -19.464 1.750 -0.944 1.00 0.00 N ATOM 420 CA CYS A 24 -20.628 2.328 -1.593 1.00 0.00 C ATOM 421 C CYS A 24 -21.231 3.375 -0.654 1.00 0.00 C ATOM 422 O CYS A 24 -21.925 3.030 0.301 1.00 0.00 O ATOM 423 CB CYS A 24 -21.648 1.257 -1.984 1.00 0.00 C ATOM 424 SG CYS A 24 -21.927 1.084 -3.785 1.00 0.00 S ATOM 0 H CYS A 24 -19.126 2.269 -0.133 1.00 0.00 H new ATOM 0 HA CYS A 24 -20.328 2.807 -2.525 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -21.316 0.297 -1.588 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -22.599 1.488 -1.504 1.00 0.00 H new ATOM 0 HG CYS A 24 -22.805 0.150 -4.000 1.00 0.00 H new ATOM 429 N ARG A 25 -20.945 4.632 -0.959 1.00 0.00 N ATOM 430 CA ARG A 25 -21.451 5.731 -0.155 1.00 0.00 C ATOM 431 C ARG A 25 -22.971 5.834 -0.294 1.00 0.00 C ATOM 432 O ARG A 25 -23.633 6.452 0.540 1.00 0.00 O ATOM 433 CB ARG A 25 -20.816 7.058 -0.576 1.00 0.00 C ATOM 434 CG ARG A 25 -20.560 7.953 0.640 1.00 0.00 C ATOM 435 CD ARG A 25 -19.304 8.803 0.441 1.00 0.00 C ATOM 436 NE ARG A 25 -19.482 10.126 1.078 1.00 0.00 N ATOM 437 CZ ARG A 25 -18.470 10.918 1.461 1.00 0.00 C ATOM 438 NH1 ARG A 25 -17.204 10.524 1.272 1.00 0.00 N ATOM 439 NH2 ARG A 25 -18.726 12.103 2.032 1.00 0.00 N ATOM 0 H ARG A 25 -20.369 4.914 -1.752 1.00 0.00 H new ATOM 0 HA ARG A 25 -21.191 5.530 0.884 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -19.877 6.867 -1.096 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -21.471 7.572 -1.279 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -21.420 8.602 0.806 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -20.449 7.337 1.532 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -18.440 8.296 0.871 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -19.104 8.927 -0.623 1.00 0.00 H new ATOM 0 HE ARG A 25 -20.434 10.457 1.236 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -17.010 9.622 0.837 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -16.434 11.126 1.563 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -19.691 12.402 2.175 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -17.956 12.706 2.323 1.00 0.00 H new ATOM 453 N LEU A 26 -23.480 5.220 -1.351 1.00 0.00 N ATOM 454 CA LEU A 26 -24.910 5.235 -1.608 1.00 0.00 C ATOM 455 C LEU A 26 -25.591 4.175 -0.740 1.00 0.00 C ATOM 456 O LEU A 26 -25.034 3.741 0.266 1.00 0.00 O ATOM 457 CB LEU A 26 -25.186 5.074 -3.104 1.00 0.00 C ATOM 458 CG LEU A 26 -24.381 5.982 -4.037 1.00 0.00 C ATOM 459 CD1 LEU A 26 -24.313 7.408 -3.488 1.00 0.00 C ATOM 460 CD2 LEU A 26 -22.991 5.402 -4.302 1.00 0.00 C ATOM 0 H LEU A 26 -22.928 4.709 -2.040 1.00 0.00 H new ATOM 0 HA LEU A 26 -25.337 6.198 -1.329 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -24.990 4.038 -3.380 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -26.246 5.255 -3.279 1.00 0.00 H new ATOM 0 HG LEU A 26 -24.897 6.030 -4.996 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -23.736 8.033 -4.169 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -25.322 7.810 -3.393 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -23.833 7.399 -2.509 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -22.440 6.067 -4.968 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -22.452 5.304 -3.360 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -23.089 4.421 -4.768 1.00 0.00 H new ATOM 472 N ASN A 27 -26.787 3.791 -1.161 1.00 0.00 N ATOM 473 CA ASN A 27 -27.551 2.791 -0.433 1.00 0.00 C ATOM 474 C ASN A 27 -26.870 1.429 -0.582 1.00 0.00 C ATOM 475 O ASN A 27 -26.394 1.084 -1.663 1.00 0.00 O ATOM 476 CB ASN A 27 -28.971 2.672 -0.988 1.00 0.00 C ATOM 477 CG ASN A 27 -29.949 3.526 -0.178 1.00 0.00 C ATOM 478 OD1 ASN A 27 -29.573 4.273 0.711 1.00 0.00 O ATOM 479 ND2 ASN A 27 -31.222 3.375 -0.532 1.00 0.00 N ATOM 0 H ASN A 27 -27.246 4.154 -1.997 1.00 0.00 H new ATOM 0 HA ASN A 27 -27.597 3.096 0.613 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -28.985 2.987 -2.031 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -29.288 1.629 -0.966 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -31.951 3.901 -0.050 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -31.469 2.733 -1.285 1.00 0.00 H new ATOM 486 N LEU A 28 -26.846 0.692 0.518 1.00 0.00 N ATOM 487 CA LEU A 28 -26.232 -0.625 0.524 1.00 0.00 C ATOM 488 C LEU A 28 -27.208 -1.635 1.130 1.00 0.00 C ATOM 489 O LEU A 28 -28.414 -1.399 1.156 1.00 0.00 O ATOM 490 CB LEU A 28 -24.875 -0.580 1.230 1.00 0.00 C ATOM 491 CG LEU A 28 -23.816 -1.553 0.709 1.00 0.00 C ATOM 492 CD1 LEU A 28 -22.975 -0.909 -0.395 1.00 0.00 C ATOM 493 CD2 LEU A 28 -22.950 -2.085 1.852 1.00 0.00 C ATOM 0 H LEU A 28 -27.242 0.982 1.412 1.00 0.00 H new ATOM 0 HA LEU A 28 -26.025 -0.954 -0.494 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -24.480 0.433 1.151 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -25.032 -0.779 2.290 1.00 0.00 H new ATOM 0 HG LEU A 28 -24.327 -2.408 0.267 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -22.230 -1.622 -0.748 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -23.622 -0.620 -1.224 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -22.473 -0.025 -0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -22.205 -2.774 1.454 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -22.447 -1.253 2.345 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -23.579 -2.607 2.573 1.00 0.00 H new ATOM 505 N GLY A 29 -26.649 -2.740 1.603 1.00 0.00 N ATOM 506 CA GLY A 29 -27.454 -3.786 2.208 1.00 0.00 C ATOM 507 C GLY A 29 -27.271 -3.812 3.727 1.00 0.00 C ATOM 508 O GLY A 29 -27.473 -2.836 4.452 1.00 0.00 O ATOM 0 H GLY A 29 -25.648 -2.933 1.579 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -28.505 -3.625 1.968 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -27.175 -4.753 1.788 1.00 0.00 H new ATOM 512 N PRO A 30 -26.866 -4.994 4.232 1.00 0.00 N ATOM 513 CA PRO A 30 -26.792 -5.240 5.696 1.00 0.00 C ATOM 514 C PRO A 30 -25.963 -4.230 6.562 1.00 0.00 C ATOM 515 O PRO A 30 -24.999 -4.741 7.131 1.00 0.00 O ATOM 516 CB PRO A 30 -26.272 -6.696 5.719 1.00 0.00 C ATOM 517 CG PRO A 30 -25.495 -6.884 4.409 1.00 0.00 C ATOM 518 CD PRO A 30 -26.253 -6.035 3.389 1.00 0.00 C ATOM 0 HA PRO A 30 -27.752 -5.085 6.188 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -25.630 -6.868 6.583 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -27.097 -7.405 5.789 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -24.461 -6.554 4.510 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -25.467 -7.932 4.111 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -25.586 -5.609 2.640 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -27.003 -6.617 2.854 1.00 0.00 H new ATOM 526 N ALA A 31 -26.298 -2.952 6.654 1.00 0.00 N ATOM 527 CA ALA A 31 -25.522 -2.031 7.467 1.00 0.00 C ATOM 528 C ALA A 31 -25.698 -0.609 6.929 1.00 0.00 C ATOM 529 O ALA A 31 -25.455 0.362 7.642 1.00 0.00 O ATOM 530 CB ALA A 31 -24.056 -2.471 7.478 1.00 0.00 C ATOM 0 H ALA A 31 -27.097 -2.532 6.179 1.00 0.00 H new ATOM 0 HA ALA A 31 -25.874 -2.040 8.498 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -23.473 -1.780 8.088 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -23.981 -3.475 7.895 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -23.668 -2.471 6.459 1.00 0.00 H new ATOM 536 N TRP A 32 -26.121 -0.533 5.676 1.00 0.00 N ATOM 537 CA TRP A 32 -26.334 0.753 5.034 1.00 0.00 C ATOM 538 C TRP A 32 -27.805 0.839 4.625 1.00 0.00 C ATOM 539 O TRP A 32 -28.674 0.288 5.298 1.00 0.00 O ATOM 540 CB TRP A 32 -25.373 0.945 3.858 1.00 0.00 C ATOM 541 CG TRP A 32 -24.730 2.332 3.801 1.00 0.00 C ATOM 542 CD1 TRP A 32 -25.283 3.482 3.393 1.00 0.00 C ATOM 543 CD2 TRP A 32 -23.379 2.670 4.182 1.00 0.00 C ATOM 544 NE1 TRP A 32 -24.393 4.532 3.483 1.00 0.00 N ATOM 545 CE2 TRP A 32 -23.198 4.023 3.978 1.00 0.00 C ATOM 546 CE3 TRP A 32 -22.345 1.860 4.682 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -21.994 4.684 4.247 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -21.148 2.535 4.946 1.00 0.00 C ATOM 549 CH2 TRP A 32 -20.950 3.897 4.746 1.00 0.00 C ATOM 0 H TRP A 32 -26.322 -1.342 5.088 1.00 0.00 H new ATOM 0 HA TRP A 32 -26.116 1.569 5.723 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -24.586 0.193 3.918 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -25.913 0.767 2.928 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -26.299 3.575 3.038 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -24.578 5.503 3.232 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -22.465 0.800 4.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -21.877 5.744 4.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -20.320 1.958 5.332 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -19.995 4.345 4.975 1.00 0.00 H new