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 144:sc= -2.17! USER MOD Single : A 27 ASN : amide:sc= -0.0571 K(o=-0.057,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -15.279 -6.566 1.902 1.00 0.00 N ATOM 362 CA ASP A 21 -16.038 -6.247 0.705 1.00 0.00 C ATOM 363 C ASP A 21 -16.508 -7.545 0.043 1.00 0.00 C ATOM 364 O ASP A 21 -15.696 -8.413 -0.271 1.00 0.00 O ATOM 365 CB ASP A 21 -15.179 -5.485 -0.306 1.00 0.00 C ATOM 366 CG ASP A 21 -15.657 -5.572 -1.756 1.00 0.00 C ATOM 367 OD1 ASP A 21 -16.593 -4.814 -2.094 1.00 0.00 O ATOM 368 OD2 ASP A 21 -15.076 -6.396 -2.497 1.00 0.00 O ATOM 0 HA ASP A 21 -16.885 -5.627 0.998 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -15.145 -4.436 -0.013 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -14.159 -5.865 -0.252 1.00 0.00 H new ATOM 373 N LYS A 22 -17.816 -7.635 -0.147 1.00 0.00 N ATOM 374 CA LYS A 22 -18.403 -8.812 -0.764 1.00 0.00 C ATOM 375 C LYS A 22 -18.124 -10.034 0.111 1.00 0.00 C ATOM 376 O LYS A 22 -18.316 -11.170 -0.322 1.00 0.00 O ATOM 377 CB LYS A 22 -17.911 -8.962 -2.205 1.00 0.00 C ATOM 378 CG LYS A 22 -18.850 -8.251 -3.182 1.00 0.00 C ATOM 379 CD LYS A 22 -18.128 -7.908 -4.487 1.00 0.00 C ATOM 380 CE LYS A 22 -17.843 -6.408 -4.577 1.00 0.00 C ATOM 381 NZ LYS A 22 -17.733 -5.986 -5.991 1.00 0.00 N ATOM 0 H LYS A 22 -18.486 -6.912 0.116 1.00 0.00 H new ATOM 0 HA LYS A 22 -19.486 -8.708 -0.830 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -16.906 -8.549 -2.295 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -17.845 -10.019 -2.462 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -19.709 -8.887 -3.394 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -19.234 -7.339 -2.724 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -17.192 -8.464 -4.546 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -18.737 -8.218 -5.336 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -18.640 -5.850 -4.086 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -16.919 -6.175 -4.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -17.539 -4.965 -6.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -16.957 -6.505 -6.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -18.625 -6.191 -6.485 1.00 0.00 H new ATOM 395 N TRP A 23 -17.676 -9.762 1.328 1.00 0.00 N ATOM 396 CA TRP A 23 -17.368 -10.826 2.268 1.00 0.00 C ATOM 397 C TRP A 23 -18.673 -11.554 2.601 1.00 0.00 C ATOM 398 O TRP A 23 -19.714 -11.270 2.011 1.00 0.00 O ATOM 399 CB TRP A 23 -16.658 -10.276 3.506 1.00 0.00 C ATOM 400 CG TRP A 23 -17.488 -10.361 4.789 1.00 0.00 C ATOM 401 CD1 TRP A 23 -18.453 -9.530 5.204 1.00 0.00 C ATOM 402 CD2 TRP A 23 -17.385 -11.372 5.814 1.00 0.00 C ATOM 403 NE1 TRP A 23 -18.978 -9.929 6.416 1.00 0.00 N ATOM 404 CE2 TRP A 23 -18.307 -11.085 6.799 1.00 0.00 C ATOM 405 CE3 TRP A 23 -16.539 -12.492 5.906 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -18.473 -11.869 7.946 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -16.717 -13.266 7.059 1.00 0.00 C ATOM 408 CH2 TRP A 23 -17.641 -12.991 8.059 1.00 0.00 C ATOM 0 H TRP A 23 -17.519 -8.819 1.685 1.00 0.00 H new ATOM 0 HA TRP A 23 -16.672 -11.540 1.828 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -15.727 -10.823 3.651 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -16.391 -9.235 3.326 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -18.779 -8.657 4.658 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -19.721 -9.462 6.935 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -15.810 -12.736 5.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -19.203 -11.623 8.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -16.092 -14.138 7.179 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -17.718 -13.639 8.920 1.00 0.00 H new ATOM 419 N CYS A 24 -18.572 -12.478 3.545 1.00 0.00 N ATOM 420 CA CYS A 24 -19.731 -13.249 3.964 1.00 0.00 C ATOM 421 C CYS A 24 -20.256 -12.654 5.271 1.00 0.00 C ATOM 422 O CYS A 24 -19.939 -13.146 6.353 1.00 0.00 O ATOM 423 CB CYS A 24 -19.400 -14.736 4.105 1.00 0.00 C ATOM 424 SG CYS A 24 -20.300 -15.836 2.952 1.00 0.00 S ATOM 0 H CYS A 24 -17.706 -12.710 4.032 1.00 0.00 H new ATOM 0 HA CYS A 24 -20.507 -13.188 3.201 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -18.329 -14.871 3.953 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -19.618 -15.047 5.127 1.00 0.00 H new ATOM 0 HG CYS A 24 -19.519 -16.807 2.580 1.00 0.00 H new ATOM 429 N ARG A 25 -21.051 -11.604 5.129 1.00 0.00 N ATOM 430 CA ARG A 25 -21.623 -10.936 6.286 1.00 0.00 C ATOM 431 C ARG A 25 -22.936 -11.610 6.692 1.00 0.00 C ATOM 432 O ARG A 25 -23.305 -11.602 7.866 1.00 0.00 O ATOM 433 CB ARG A 25 -21.887 -9.457 5.995 1.00 0.00 C ATOM 434 CG ARG A 25 -21.942 -8.645 7.290 1.00 0.00 C ATOM 435 CD ARG A 25 -23.291 -7.938 7.436 1.00 0.00 C ATOM 436 NE ARG A 25 -23.123 -6.681 8.201 1.00 0.00 N ATOM 437 CZ ARG A 25 -24.095 -5.776 8.381 1.00 0.00 C ATOM 438 NH1 ARG A 25 -25.310 -5.983 7.853 1.00 0.00 N ATOM 439 NH2 ARG A 25 -23.853 -4.665 9.090 1.00 0.00 N ATOM 0 H ARG A 25 -21.313 -11.199 4.230 1.00 0.00 H new ATOM 0 HA ARG A 25 -20.903 -11.011 7.101 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -21.102 -9.064 5.348 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -22.828 -9.351 5.455 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -21.778 -9.303 8.143 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -21.139 -7.908 7.296 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -23.706 -7.722 6.452 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -24.000 -8.591 7.945 1.00 0.00 H new ATOM 0 HE ARG A 25 -22.211 -6.492 8.617 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -25.495 -6.829 7.314 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -26.050 -5.294 7.990 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -22.929 -4.508 9.493 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -24.593 -3.976 9.227 1.00 0.00 H new ATOM 453 N LEU A 26 -23.605 -12.176 5.699 1.00 0.00 N ATOM 454 CA LEU A 26 -24.868 -12.854 5.937 1.00 0.00 C ATOM 455 C LEU A 26 -24.981 -14.059 5.002 1.00 0.00 C ATOM 456 O LEU A 26 -24.015 -14.422 4.331 1.00 0.00 O ATOM 457 CB LEU A 26 -26.034 -11.870 5.816 1.00 0.00 C ATOM 458 CG LEU A 26 -25.802 -10.664 4.905 1.00 0.00 C ATOM 459 CD1 LEU A 26 -26.941 -10.511 3.896 1.00 0.00 C ATOM 460 CD2 LEU A 26 -25.588 -9.390 5.725 1.00 0.00 C ATOM 0 H LEU A 26 -23.296 -12.179 4.727 1.00 0.00 H new ATOM 0 HA LEU A 26 -24.908 -13.238 6.956 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -26.906 -12.413 5.451 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -26.280 -11.505 6.813 1.00 0.00 H new ATOM 0 HG LEU A 26 -24.889 -10.838 4.336 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -26.751 -9.646 3.261 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -27.003 -11.407 3.279 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -27.882 -10.370 4.428 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -25.425 -8.548 5.053 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -26.469 -9.200 6.338 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -24.717 -9.514 6.369 1.00 0.00 H new ATOM 472 N ASN A 27 -26.168 -14.647 4.987 1.00 0.00 N ATOM 473 CA ASN A 27 -26.419 -15.805 4.145 1.00 0.00 C ATOM 474 C ASN A 27 -26.132 -15.440 2.686 1.00 0.00 C ATOM 475 O ASN A 27 -27.036 -15.039 1.954 1.00 0.00 O ATOM 476 CB ASN A 27 -27.879 -16.251 4.243 1.00 0.00 C ATOM 477 CG ASN A 27 -28.054 -17.676 3.714 1.00 0.00 C ATOM 478 OD1 ASN A 27 -27.100 -18.383 3.433 1.00 0.00 O ATOM 479 ND2 ASN A 27 -29.322 -18.056 3.594 1.00 0.00 N ATOM 0 H ASN A 27 -26.967 -14.344 5.544 1.00 0.00 H new ATOM 0 HA ASN A 27 -25.772 -16.615 4.482 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -28.209 -16.201 5.281 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -28.510 -15.568 3.675 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -29.544 -18.990 3.249 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -30.073 -17.414 3.847 1.00 0.00 H new ATOM 486 N LEU A 28 -24.872 -15.595 2.308 1.00 0.00 N ATOM 487 CA LEU A 28 -24.456 -15.287 0.951 1.00 0.00 C ATOM 488 C LEU A 28 -25.110 -16.276 -0.015 1.00 0.00 C ATOM 489 O LEU A 28 -26.064 -16.964 0.346 1.00 0.00 O ATOM 490 CB LEU A 28 -22.930 -15.251 0.853 1.00 0.00 C ATOM 491 CG LEU A 28 -22.341 -14.178 -0.065 1.00 0.00 C ATOM 492 CD1 LEU A 28 -22.260 -12.827 0.650 1.00 0.00 C ATOM 493 CD2 LEU A 28 -20.984 -14.615 -0.619 1.00 0.00 C ATOM 0 H LEU A 28 -24.126 -15.930 2.918 1.00 0.00 H new ATOM 0 HA LEU A 28 -24.794 -14.291 0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -22.525 -15.106 1.855 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -22.585 -16.226 0.508 1.00 0.00 H new ATOM 0 HG LEU A 28 -23.011 -14.052 -0.916 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -21.838 -12.083 -0.025 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -23.259 -12.516 0.954 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -21.625 -12.919 1.531 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -20.588 -13.834 -1.268 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -20.292 -14.787 0.206 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -21.104 -15.536 -1.190 1.00 0.00 H new ATOM 505 N GLY A 29 -24.571 -16.318 -1.225 1.00 0.00 N ATOM 506 CA GLY A 29 -25.091 -17.212 -2.246 1.00 0.00 C ATOM 507 C GLY A 29 -24.043 -17.476 -3.329 1.00 0.00 C ATOM 508 O GLY A 29 -23.119 -18.281 -3.199 1.00 0.00 O ATOM 0 H GLY A 29 -23.779 -15.747 -1.521 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -25.393 -18.155 -1.790 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -25.983 -16.776 -2.696 1.00 0.00 H new ATOM 512 N PRO A 30 -24.197 -16.755 -4.458 1.00 0.00 N ATOM 513 CA PRO A 30 -23.367 -16.999 -5.667 1.00 0.00 C ATOM 514 C PRO A 30 -21.811 -16.906 -5.511 1.00 0.00 C ATOM 515 O PRO A 30 -21.295 -16.028 -6.200 1.00 0.00 O ATOM 516 CB PRO A 30 -23.983 -15.978 -6.651 1.00 0.00 C ATOM 517 CG PRO A 30 -24.573 -14.859 -5.781 1.00 0.00 C ATOM 518 CD PRO A 30 -25.077 -15.576 -4.527 1.00 0.00 C ATOM 0 HA PRO A 30 -23.410 -18.039 -5.992 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -23.227 -15.586 -7.332 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -24.754 -16.443 -7.265 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -23.821 -14.109 -5.535 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -25.383 -14.341 -6.295 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -24.988 -14.951 -3.639 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -26.126 -15.858 -4.615 1.00 0.00 H new ATOM 526 N ALA A 31 -21.142 -17.719 -4.705 1.00 0.00 N ATOM 527 CA ALA A 31 -19.698 -17.623 -4.577 1.00 0.00 C ATOM 528 C ALA A 31 -19.272 -18.195 -3.223 1.00 0.00 C ATOM 529 O ALA A 31 -18.116 -18.578 -3.043 1.00 0.00 O ATOM 530 CB ALA A 31 -19.264 -16.167 -4.758 1.00 0.00 C ATOM 0 H ALA A 31 -21.574 -18.446 -4.135 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.204 -18.208 -5.353 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -18.181 -16.096 -4.662 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -19.564 -15.818 -5.746 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -19.737 -15.549 -3.995 1.00 0.00 H new ATOM 536 N TRP A 32 -20.226 -18.234 -2.306 1.00 0.00 N ATOM 537 CA TRP A 32 -19.964 -18.753 -0.974 1.00 0.00 C ATOM 538 C TRP A 32 -21.056 -19.771 -0.640 1.00 0.00 C ATOM 539 O TRP A 32 -21.569 -20.450 -1.528 1.00 0.00 O ATOM 540 CB TRP A 32 -19.873 -17.618 0.048 1.00 0.00 C ATOM 541 CG TRP A 32 -18.748 -17.789 1.070 1.00 0.00 C ATOM 542 CD1 TRP A 32 -18.823 -18.318 2.299 1.00 0.00 C ATOM 543 CD2 TRP A 32 -17.366 -17.409 0.900 1.00 0.00 C ATOM 544 NE1 TRP A 32 -17.597 -18.305 2.931 1.00 0.00 N ATOM 545 CE2 TRP A 32 -16.682 -17.735 2.053 1.00 0.00 C ATOM 546 CE3 TRP A 32 -16.715 -16.807 -0.193 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -15.313 -17.498 2.225 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -15.347 -16.578 -0.005 1.00 0.00 C ATOM 549 CH2 TRP A 32 -14.645 -16.900 1.151 1.00 0.00 C ATOM 0 H TRP A 32 -21.183 -17.915 -2.459 1.00 0.00 H new ATOM 0 HA TRP A 32 -18.997 -19.255 -0.939 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -19.728 -16.677 -0.482 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -20.823 -17.543 0.578 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -19.730 -18.706 2.739 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -17.398 -18.650 3.870 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -17.230 -16.543 -1.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -14.800 -17.763 3.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -14.799 -16.119 -0.814 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -13.588 -16.689 1.220 1.00 0.00 H new