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 -40:sc= 0.26 USER MOD Single : A 27 ASN : amide:sc= -0.0133 X(o=-0.013,f=-0.06) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -11.071 -8.147 -0.899 1.00 0.00 N ATOM 362 CA ASP A 21 -10.907 -9.206 0.083 1.00 0.00 C ATOM 363 C ASP A 21 -11.588 -10.478 -0.428 1.00 0.00 C ATOM 364 O ASP A 21 -12.798 -10.641 -0.277 1.00 0.00 O ATOM 365 CB ASP A 21 -11.553 -8.826 1.416 1.00 0.00 C ATOM 366 CG ASP A 21 -11.015 -7.543 2.054 1.00 0.00 C ATOM 367 OD1 ASP A 21 -9.820 -7.255 1.826 1.00 0.00 O ATOM 368 OD2 ASP A 21 -11.811 -6.880 2.753 1.00 0.00 O ATOM 0 HA ASP A 21 -9.839 -9.365 0.233 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.627 -8.715 1.264 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.414 -9.649 2.117 1.00 0.00 H new ATOM 373 N LYS A 22 -10.782 -11.345 -1.021 1.00 0.00 N ATOM 374 CA LYS A 22 -11.292 -12.598 -1.554 1.00 0.00 C ATOM 375 C LYS A 22 -12.537 -12.318 -2.398 1.00 0.00 C ATOM 376 O LYS A 22 -13.378 -13.197 -2.579 1.00 0.00 O ATOM 377 CB LYS A 22 -11.526 -13.604 -0.426 1.00 0.00 C ATOM 378 CG LYS A 22 -11.046 -15.000 -0.828 1.00 0.00 C ATOM 379 CD LYS A 22 -11.700 -16.076 0.042 1.00 0.00 C ATOM 380 CE LYS A 22 -13.196 -16.186 -0.253 1.00 0.00 C ATOM 381 NZ LYS A 22 -13.514 -17.509 -0.835 1.00 0.00 N ATOM 0 H LYS A 22 -9.779 -11.206 -1.145 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.557 -13.060 -2.213 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.999 -13.279 0.471 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -12.587 -13.638 -0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -11.282 -15.182 -1.876 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.962 -15.058 -0.731 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.219 -17.037 -0.139 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.550 -15.838 1.095 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -13.765 -16.040 0.665 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.496 -15.397 -0.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -14.534 -17.567 -1.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.985 -17.634 -1.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -13.247 -18.257 -0.164 1.00 0.00 H new ATOM 395 N TRP A 23 -12.615 -11.091 -2.892 1.00 0.00 N ATOM 396 CA TRP A 23 -13.743 -10.685 -3.712 1.00 0.00 C ATOM 397 C TRP A 23 -13.906 -11.712 -4.833 1.00 0.00 C ATOM 398 O TRP A 23 -13.079 -12.609 -4.984 1.00 0.00 O ATOM 399 CB TRP A 23 -13.558 -9.258 -4.231 1.00 0.00 C ATOM 400 CG TRP A 23 -13.377 -9.165 -5.747 1.00 0.00 C ATOM 401 CD1 TRP A 23 -12.304 -9.508 -6.473 1.00 0.00 C ATOM 402 CD2 TRP A 23 -14.347 -8.683 -6.701 1.00 0.00 C ATOM 403 NE1 TRP A 23 -12.510 -9.283 -7.818 1.00 0.00 N ATOM 404 CE2 TRP A 23 -13.792 -8.765 -7.962 1.00 0.00 C ATOM 405 CE3 TRP A 23 -15.649 -8.193 -6.505 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -14.467 -8.375 -9.125 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -16.312 -7.808 -7.677 1.00 0.00 C ATOM 408 CH2 TRP A 23 -15.767 -7.884 -8.954 1.00 0.00 C ATOM 0 H TRP A 23 -11.915 -10.365 -2.740 1.00 0.00 H new ATOM 0 HA TRP A 23 -14.660 -10.664 -3.123 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -14.424 -8.662 -3.942 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -12.689 -8.815 -3.744 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -11.392 -9.910 -6.057 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -11.844 -9.464 -8.569 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -16.103 -8.119 -5.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -14.010 -8.449 -10.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -17.317 -7.425 -7.582 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -16.344 -7.566 -9.810 1.00 0.00 H new ATOM 419 N CYS A 24 -14.980 -11.547 -5.592 1.00 0.00 N ATOM 420 CA CYS A 24 -15.262 -12.449 -6.696 1.00 0.00 C ATOM 421 C CYS A 24 -16.768 -12.422 -6.965 1.00 0.00 C ATOM 422 O CYS A 24 -17.499 -13.301 -6.513 1.00 0.00 O ATOM 423 CB CYS A 24 -14.759 -13.866 -6.411 1.00 0.00 C ATOM 424 SG CYS A 24 -15.618 -15.187 -7.342 1.00 0.00 S ATOM 0 H CYS A 24 -15.665 -10.802 -5.464 1.00 0.00 H new ATOM 0 HA CYS A 24 -14.728 -12.117 -7.586 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -13.695 -13.912 -6.641 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -14.863 -14.066 -5.345 1.00 0.00 H new ATOM 0 HG CYS A 24 -16.891 -14.927 -7.389 1.00 0.00 H new ATOM 429 N ARG A 25 -17.187 -11.403 -7.702 1.00 0.00 N ATOM 430 CA ARG A 25 -18.592 -11.249 -8.037 1.00 0.00 C ATOM 431 C ARG A 25 -18.800 -11.417 -9.543 1.00 0.00 C ATOM 432 O ARG A 25 -19.911 -11.690 -9.994 1.00 0.00 O ATOM 433 CB ARG A 25 -19.115 -9.878 -7.605 1.00 0.00 C ATOM 434 CG ARG A 25 -20.565 -9.969 -7.127 1.00 0.00 C ATOM 435 CD ARG A 25 -20.876 -8.869 -6.109 1.00 0.00 C ATOM 436 NE ARG A 25 -21.516 -7.720 -6.787 1.00 0.00 N ATOM 437 CZ ARG A 25 -22.282 -6.812 -6.166 1.00 0.00 C ATOM 438 NH1 ARG A 25 -22.508 -6.916 -4.850 1.00 0.00 N ATOM 439 NH2 ARG A 25 -22.822 -5.802 -6.861 1.00 0.00 N ATOM 0 H ARG A 25 -16.577 -10.676 -8.076 1.00 0.00 H new ATOM 0 HA ARG A 25 -19.147 -12.020 -7.503 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -18.489 -9.482 -6.805 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -19.047 -9.180 -8.439 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -21.239 -9.882 -7.979 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -20.743 -10.946 -6.678 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -21.535 -9.257 -5.332 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -19.958 -8.547 -5.617 1.00 0.00 H new ATOM 0 HE ARG A 25 -21.365 -7.612 -7.790 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -22.097 -7.686 -4.321 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -23.091 -6.226 -4.376 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -22.650 -5.724 -7.863 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -23.405 -5.111 -6.388 1.00 0.00 H new ATOM 453 N LEU A 26 -17.712 -11.245 -10.281 1.00 0.00 N ATOM 454 CA LEU A 26 -17.761 -11.372 -11.727 1.00 0.00 C ATOM 455 C LEU A 26 -16.702 -12.379 -12.183 1.00 0.00 C ATOM 456 O LEU A 26 -16.080 -13.046 -11.357 1.00 0.00 O ATOM 457 CB LEU A 26 -17.631 -10.000 -12.392 1.00 0.00 C ATOM 458 CG LEU A 26 -18.829 -9.063 -12.234 1.00 0.00 C ATOM 459 CD1 LEU A 26 -18.441 -7.802 -11.459 1.00 0.00 C ATOM 460 CD2 LEU A 26 -19.450 -8.732 -13.593 1.00 0.00 C ATOM 0 H LEU A 26 -16.792 -11.019 -9.904 1.00 0.00 H new ATOM 0 HA LEU A 26 -18.729 -11.762 -12.041 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -16.750 -9.503 -11.985 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -17.450 -10.150 -13.456 1.00 0.00 H new ATOM 0 HG LEU A 26 -19.591 -9.579 -11.649 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -19.311 -7.153 -11.361 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -18.082 -8.080 -10.468 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -17.653 -7.273 -11.995 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -20.300 -8.064 -13.452 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -18.707 -8.245 -14.224 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -19.787 -9.651 -14.073 1.00 0.00 H new ATOM 472 N ASN A 27 -16.529 -12.456 -13.493 1.00 0.00 N ATOM 473 CA ASN A 27 -15.556 -13.369 -14.067 1.00 0.00 C ATOM 474 C ASN A 27 -14.147 -12.829 -13.817 1.00 0.00 C ATOM 475 O ASN A 27 -13.761 -11.804 -14.377 1.00 0.00 O ATOM 476 CB ASN A 27 -15.750 -13.501 -15.580 1.00 0.00 C ATOM 477 CG ASN A 27 -16.196 -14.916 -15.954 1.00 0.00 C ATOM 478 OD1 ASN A 27 -17.129 -15.468 -15.395 1.00 0.00 O ATOM 479 ND2 ASN A 27 -15.480 -15.470 -16.928 1.00 0.00 N ATOM 0 H ASN A 27 -17.046 -11.901 -14.174 1.00 0.00 H new ATOM 0 HA ASN A 27 -15.692 -14.344 -13.599 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -16.494 -12.780 -15.919 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -14.818 -13.262 -16.092 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -15.700 -16.413 -17.250 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -14.711 -14.952 -17.354 1.00 0.00 H new ATOM 486 N LEU A 28 -13.414 -13.544 -12.976 1.00 0.00 N ATOM 487 CA LEU A 28 -12.056 -13.150 -12.644 1.00 0.00 C ATOM 488 C LEU A 28 -11.113 -13.597 -13.762 1.00 0.00 C ATOM 489 O LEU A 28 -11.534 -13.764 -14.905 1.00 0.00 O ATOM 490 CB LEU A 28 -11.667 -13.680 -11.262 1.00 0.00 C ATOM 491 CG LEU A 28 -10.958 -12.687 -10.338 1.00 0.00 C ATOM 492 CD1 LEU A 28 -10.358 -11.528 -11.136 1.00 0.00 C ATOM 493 CD2 LEU A 28 -11.896 -12.197 -9.234 1.00 0.00 C ATOM 0 H LEU A 28 -13.736 -14.395 -12.514 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.979 -12.065 -12.577 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.570 -14.030 -10.762 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.020 -14.547 -11.396 1.00 0.00 H new ATOM 0 HG LEU A 28 -10.132 -13.205 -9.851 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.860 -10.837 -10.456 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.634 -11.916 -11.853 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -11.151 -11.004 -11.669 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -11.366 -11.493 -8.592 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -12.758 -11.702 -9.682 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.233 -13.046 -8.640 1.00 0.00 H new ATOM 505 N GLY A 29 -9.853 -13.778 -13.392 1.00 0.00 N ATOM 506 CA GLY A 29 -8.846 -14.203 -14.350 1.00 0.00 C ATOM 507 C GLY A 29 -7.509 -14.469 -13.657 1.00 0.00 C ATOM 508 O GLY A 29 -7.294 -15.455 -12.950 1.00 0.00 O ATOM 0 H GLY A 29 -9.507 -13.638 -12.443 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.182 -15.106 -14.860 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.718 -13.435 -15.113 1.00 0.00 H new ATOM 512 N PRO A 30 -6.559 -13.538 -13.874 1.00 0.00 N ATOM 513 CA PRO A 30 -5.157 -13.718 -13.410 1.00 0.00 C ATOM 514 C PRO A 30 -4.924 -13.944 -11.877 1.00 0.00 C ATOM 515 O PRO A 30 -4.206 -13.092 -11.354 1.00 0.00 O ATOM 516 CB PRO A 30 -4.496 -12.447 -13.988 1.00 0.00 C ATOM 517 CG PRO A 30 -5.617 -11.407 -14.107 1.00 0.00 C ATOM 518 CD PRO A 30 -6.861 -12.222 -14.465 1.00 0.00 C ATOM 0 HA PRO A 30 -4.727 -14.659 -13.754 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -3.699 -12.090 -13.335 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -4.045 -12.649 -14.960 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -5.754 -10.863 -13.172 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -5.392 -10.668 -14.876 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -7.767 -11.786 -14.044 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.009 -12.285 -15.543 1.00 0.00 H new ATOM 526 N ALA A 31 -5.461 -14.970 -11.234 1.00 0.00 N ATOM 527 CA ALA A 31 -5.228 -15.168 -9.813 1.00 0.00 C ATOM 528 C ALA A 31 -6.385 -15.973 -9.218 1.00 0.00 C ATOM 529 O ALA A 31 -6.244 -16.578 -8.156 1.00 0.00 O ATOM 530 CB ALA A 31 -5.050 -13.810 -9.131 1.00 0.00 C ATOM 0 H ALA A 31 -6.057 -15.673 -11.671 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.313 -15.737 -9.649 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.875 -13.958 -8.065 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.198 -13.291 -9.570 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.950 -13.212 -9.271 1.00 0.00 H new ATOM 536 N TRP A 32 -7.503 -15.954 -9.929 1.00 0.00 N ATOM 537 CA TRP A 32 -8.684 -16.675 -9.484 1.00 0.00 C ATOM 538 C TRP A 32 -9.172 -17.545 -10.644 1.00 0.00 C ATOM 539 O TRP A 32 -8.371 -18.023 -11.446 1.00 0.00 O ATOM 540 CB TRP A 32 -9.753 -15.711 -8.968 1.00 0.00 C ATOM 541 CG TRP A 32 -10.454 -16.183 -7.693 1.00 0.00 C ATOM 542 CD1 TRP A 32 -11.603 -16.865 -7.587 1.00 0.00 C ATOM 543 CD2 TRP A 32 -10.003 -15.978 -6.338 1.00 0.00 C ATOM 544 NE1 TRP A 32 -11.924 -17.114 -6.269 1.00 0.00 N ATOM 545 CE2 TRP A 32 -10.920 -16.558 -5.485 1.00 0.00 C ATOM 546 CE3 TRP A 32 -8.858 -15.326 -5.848 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -10.786 -16.543 -4.091 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -8.740 -15.320 -4.454 1.00 0.00 C ATOM 549 CH2 TRP A 32 -9.653 -15.899 -3.581 1.00 0.00 C ATOM 0 H TRP A 32 -7.616 -15.451 -10.809 1.00 0.00 H new ATOM 0 HA TRP A 32 -8.445 -17.322 -8.640 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -9.292 -14.741 -8.779 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -10.500 -15.563 -9.747 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -12.202 -17.180 -8.428 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -12.747 -17.614 -5.932 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -8.127 -14.866 -6.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -11.518 -17.004 -3.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -7.878 -14.830 -4.026 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -9.489 -15.852 -2.515 1.00 0.00 H new