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 -51:sc= -4.58! USER MOD Single : A 27 ASN : amide:sc= -0.61 K(o=-0.61,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -13.499 -2.749 2.614 1.00 0.00 N ATOM 362 CA ASP A 21 -13.148 -2.125 3.878 1.00 0.00 C ATOM 363 C ASP A 21 -12.817 -0.651 3.641 1.00 0.00 C ATOM 364 O ASP A 21 -11.714 -0.321 3.204 1.00 0.00 O ATOM 365 CB ASP A 21 -11.919 -2.792 4.499 1.00 0.00 C ATOM 366 CG ASP A 21 -12.185 -4.140 5.172 1.00 0.00 C ATOM 367 OD1 ASP A 21 -12.870 -4.126 6.218 1.00 0.00 O ATOM 368 OD2 ASP A 21 -11.696 -5.153 4.627 1.00 0.00 O ATOM 0 HA ASP A 21 -13.997 -2.232 4.553 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -11.169 -2.933 3.721 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.490 -2.113 5.236 1.00 0.00 H new ATOM 373 N LYS A 22 -13.790 0.197 3.937 1.00 0.00 N ATOM 374 CA LYS A 22 -13.615 1.629 3.760 1.00 0.00 C ATOM 375 C LYS A 22 -13.483 1.942 2.269 1.00 0.00 C ATOM 376 O LYS A 22 -13.143 3.063 1.894 1.00 0.00 O ATOM 377 CB LYS A 22 -12.440 2.133 4.601 1.00 0.00 C ATOM 378 CG LYS A 22 -12.808 2.181 6.085 1.00 0.00 C ATOM 379 CD LYS A 22 -13.590 3.452 6.416 1.00 0.00 C ATOM 380 CE LYS A 22 -15.041 3.126 6.775 1.00 0.00 C ATOM 381 NZ LYS A 22 -15.627 4.208 7.598 1.00 0.00 N ATOM 0 H LYS A 22 -14.703 -0.080 4.298 1.00 0.00 H new ATOM 0 HA LYS A 22 -14.491 2.167 4.122 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.579 1.480 4.457 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -12.146 3.127 4.263 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -13.404 1.306 6.344 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.902 2.140 6.689 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -13.113 3.970 7.248 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -13.566 4.130 5.563 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -15.626 2.996 5.865 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -15.084 2.183 7.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -16.612 3.971 7.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -15.078 4.313 8.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -15.603 5.101 7.065 1.00 0.00 H new ATOM 395 N TRP A 23 -13.761 0.932 1.458 1.00 0.00 N ATOM 396 CA TRP A 23 -13.677 1.086 0.015 1.00 0.00 C ATOM 397 C TRP A 23 -14.672 2.171 -0.403 1.00 0.00 C ATOM 398 O TRP A 23 -15.310 2.792 0.445 1.00 0.00 O ATOM 399 CB TRP A 23 -13.917 -0.249 -0.693 1.00 0.00 C ATOM 400 CG TRP A 23 -15.158 -0.264 -1.589 1.00 0.00 C ATOM 401 CD1 TRP A 23 -16.442 -0.156 -1.221 1.00 0.00 C ATOM 402 CD2 TRP A 23 -15.179 -0.402 -3.025 1.00 0.00 C ATOM 403 NE1 TRP A 23 -17.286 -0.213 -2.311 1.00 0.00 N ATOM 404 CE2 TRP A 23 -16.494 -0.367 -3.443 1.00 0.00 C ATOM 405 CE3 TRP A 23 -14.123 -0.550 -3.941 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -16.874 -0.474 -4.786 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -14.520 -0.655 -5.279 1.00 0.00 C ATOM 408 CH2 TRP A 23 -15.839 -0.623 -5.717 1.00 0.00 C ATOM 0 H TRP A 23 -14.045 0.004 1.772 1.00 0.00 H new ATOM 0 HA TRP A 23 -12.676 1.398 -0.282 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -13.042 -0.491 -1.297 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -14.013 -1.034 0.057 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -16.774 -0.039 -0.200 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -18.304 -0.153 -2.290 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -13.087 -0.580 -3.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -17.910 -0.443 -5.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.747 -0.769 -6.024 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -16.064 -0.713 -6.769 1.00 0.00 H new ATOM 419 N CYS A 24 -14.772 2.365 -1.709 1.00 0.00 N ATOM 420 CA CYS A 24 -15.677 3.365 -2.250 1.00 0.00 C ATOM 421 C CYS A 24 -15.144 4.749 -1.875 1.00 0.00 C ATOM 422 O CYS A 24 -15.914 5.639 -1.518 1.00 0.00 O ATOM 423 CB CYS A 24 -17.111 3.154 -1.759 1.00 0.00 C ATOM 424 SG CYS A 24 -18.345 4.297 -2.479 1.00 0.00 S ATOM 0 H CYS A 24 -14.241 1.847 -2.409 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.717 3.274 -3.335 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -17.410 2.130 -1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -17.128 3.260 -0.674 1.00 0.00 H new ATOM 0 HG CYS A 24 -17.931 5.522 -2.346 1.00 0.00 H new ATOM 429 N ARG A 25 -13.830 4.887 -1.969 1.00 0.00 N ATOM 430 CA ARG A 25 -13.184 6.148 -1.644 1.00 0.00 C ATOM 431 C ARG A 25 -13.447 7.177 -2.746 1.00 0.00 C ATOM 432 O ARG A 25 -13.323 8.380 -2.518 1.00 0.00 O ATOM 433 CB ARG A 25 -11.675 5.966 -1.474 1.00 0.00 C ATOM 434 CG ARG A 25 -11.135 6.867 -0.362 1.00 0.00 C ATOM 435 CD ARG A 25 -9.808 7.509 -0.770 1.00 0.00 C ATOM 436 NE ARG A 25 -8.847 7.444 0.354 1.00 0.00 N ATOM 437 CZ ARG A 25 -8.958 8.162 1.479 1.00 0.00 C ATOM 438 NH1 ARG A 25 -9.988 9.004 1.638 1.00 0.00 N ATOM 439 NH2 ARG A 25 -8.039 8.038 2.446 1.00 0.00 N ATOM 0 H ARG A 25 -13.194 4.146 -2.266 1.00 0.00 H new ATOM 0 HA ARG A 25 -13.603 6.503 -0.703 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.455 4.924 -1.242 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.169 6.197 -2.412 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.864 7.645 -0.134 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.996 6.283 0.548 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.398 6.995 -1.640 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.971 8.547 -1.060 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.050 6.813 0.266 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.688 9.098 0.902 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.072 9.551 2.495 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.255 7.397 2.325 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.123 8.585 3.303 1.00 0.00 H new ATOM 453 N LEU A 26 -13.804 6.667 -3.915 1.00 0.00 N ATOM 454 CA LEU A 26 -14.085 7.529 -5.052 1.00 0.00 C ATOM 455 C LEU A 26 -15.544 7.347 -5.474 1.00 0.00 C ATOM 456 O LEU A 26 -16.317 6.685 -4.783 1.00 0.00 O ATOM 457 CB LEU A 26 -13.082 7.271 -6.179 1.00 0.00 C ATOM 458 CG LEU A 26 -11.647 7.732 -5.916 1.00 0.00 C ATOM 459 CD1 LEU A 26 -11.551 9.259 -5.926 1.00 0.00 C ATOM 460 CD2 LEU A 26 -11.106 7.132 -4.617 1.00 0.00 C ATOM 0 H LEU A 26 -13.905 5.669 -4.100 1.00 0.00 H new ATOM 0 HA LEU A 26 -13.960 8.577 -4.778 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.067 6.201 -6.388 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.443 7.766 -7.080 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.017 7.364 -6.726 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.521 9.560 -5.737 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -11.867 9.637 -6.898 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.197 9.669 -5.150 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.085 7.476 -4.455 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.732 7.447 -3.782 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.115 6.044 -4.687 1.00 0.00 H new ATOM 472 N ASN A 27 -15.877 7.948 -6.608 1.00 0.00 N ATOM 473 CA ASN A 27 -17.230 7.862 -7.130 1.00 0.00 C ATOM 474 C ASN A 27 -17.538 6.409 -7.498 1.00 0.00 C ATOM 475 O ASN A 27 -16.818 5.798 -8.285 1.00 0.00 O ATOM 476 CB ASN A 27 -17.389 8.712 -8.392 1.00 0.00 C ATOM 477 CG ASN A 27 -16.616 10.027 -8.267 1.00 0.00 C ATOM 478 OD1 ASN A 27 -16.309 10.496 -7.184 1.00 0.00 O ATOM 479 ND2 ASN A 27 -16.319 10.593 -9.434 1.00 0.00 N ATOM 0 H ASN A 27 -15.233 8.496 -7.179 1.00 0.00 H new ATOM 0 HA ASN A 27 -17.912 8.226 -6.361 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -17.030 8.155 -9.258 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -18.445 8.921 -8.563 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -15.804 11.473 -9.458 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -16.606 10.147 -10.305 1.00 0.00 H new ATOM 486 N LEU A 28 -18.610 5.898 -6.911 1.00 0.00 N ATOM 487 CA LEU A 28 -19.023 4.528 -7.167 1.00 0.00 C ATOM 488 C LEU A 28 -20.050 4.514 -8.300 1.00 0.00 C ATOM 489 O LEU A 28 -20.190 5.494 -9.030 1.00 0.00 O ATOM 490 CB LEU A 28 -19.519 3.869 -5.878 1.00 0.00 C ATOM 491 CG LEU A 28 -19.182 2.386 -5.711 1.00 0.00 C ATOM 492 CD1 LEU A 28 -17.829 2.204 -5.021 1.00 0.00 C ATOM 493 CD2 LEU A 28 -20.304 1.647 -4.978 1.00 0.00 C ATOM 0 H LEU A 28 -19.206 6.408 -6.259 1.00 0.00 H new ATOM 0 HA LEU A 28 -18.175 3.929 -7.498 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -19.102 4.414 -5.031 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -20.602 3.983 -5.828 1.00 0.00 H new ATOM 0 HG LEU A 28 -19.099 1.942 -6.703 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -17.615 1.141 -4.915 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -17.049 2.674 -5.620 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -17.858 2.668 -4.035 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -20.039 0.595 -4.873 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -20.444 2.086 -3.990 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -21.229 1.733 -5.548 1.00 0.00 H new ATOM 505 N GLY A 29 -20.744 3.389 -8.413 1.00 0.00 N ATOM 506 CA GLY A 29 -21.754 3.234 -9.445 1.00 0.00 C ATOM 507 C GLY A 29 -22.768 2.154 -9.061 1.00 0.00 C ATOM 508 O GLY A 29 -23.702 2.346 -8.282 1.00 0.00 O ATOM 0 H GLY A 29 -20.626 2.577 -7.807 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -22.269 4.182 -9.601 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -21.277 2.971 -10.389 1.00 0.00 H new ATOM 512 N PRO A 30 -22.570 0.954 -9.643 1.00 0.00 N ATOM 513 CA PRO A 30 -23.548 -0.157 -9.507 1.00 0.00 C ATOM 514 C PRO A 30 -23.907 -0.636 -8.059 1.00 0.00 C ATOM 515 O PRO A 30 -23.619 -1.810 -7.839 1.00 0.00 O ATOM 516 CB PRO A 30 -22.890 -1.232 -10.402 1.00 0.00 C ATOM 517 CG PRO A 30 -21.387 -0.922 -10.394 1.00 0.00 C ATOM 518 CD PRO A 30 -21.311 0.605 -10.325 1.00 0.00 C ATOM 0 HA PRO A 30 -24.553 0.141 -9.805 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -23.085 -2.233 -10.017 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -23.291 -1.196 -11.415 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -20.891 -1.383 -9.540 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -20.898 -1.304 -11.290 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -20.439 0.943 -9.766 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -21.248 1.054 -11.316 1.00 0.00 H new ATOM 526 N ALA A 31 -24.474 0.176 -7.178 1.00 0.00 N ATOM 527 CA ALA A 31 -24.808 -0.286 -5.841 1.00 0.00 C ATOM 528 C ALA A 31 -24.862 0.911 -4.891 1.00 0.00 C ATOM 529 O ALA A 31 -25.482 0.840 -3.831 1.00 0.00 O ATOM 530 CB ALA A 31 -23.788 -1.338 -5.396 1.00 0.00 C ATOM 0 H ALA A 31 -24.710 1.151 -7.364 1.00 0.00 H new ATOM 0 HA ALA A 31 -25.790 -0.758 -5.832 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -24.037 -1.685 -4.393 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -23.809 -2.180 -6.087 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -22.791 -0.898 -5.390 1.00 0.00 H new ATOM 536 N TRP A 32 -24.203 1.984 -5.304 1.00 0.00 N ATOM 537 CA TRP A 32 -24.169 3.196 -4.503 1.00 0.00 C ATOM 538 C TRP A 32 -24.468 4.381 -5.423 1.00 0.00 C ATOM 539 O TRP A 32 -25.217 4.245 -6.390 1.00 0.00 O ATOM 540 CB TRP A 32 -22.832 3.331 -3.770 1.00 0.00 C ATOM 541 CG TRP A 32 -22.960 3.818 -2.326 1.00 0.00 C ATOM 542 CD1 TRP A 32 -22.862 5.073 -1.866 1.00 0.00 C ATOM 543 CD2 TRP A 32 -23.217 3.003 -1.162 1.00 0.00 C ATOM 544 NE1 TRP A 32 -23.035 5.127 -0.498 1.00 0.00 N ATOM 545 CE2 TRP A 32 -23.258 3.827 -0.057 1.00 0.00 C ATOM 546 CE3 TRP A 32 -23.408 1.615 -1.049 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -23.488 3.358 1.241 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -23.637 1.161 0.255 1.00 0.00 C ATOM 549 CH2 TRP A 32 -23.682 1.977 1.379 1.00 0.00 C ATOM 0 H TRP A 32 -23.688 2.039 -6.183 1.00 0.00 H new ATOM 0 HA TRP A 32 -24.928 3.163 -3.722 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -22.329 2.364 -3.773 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -22.196 4.024 -4.321 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -22.671 5.935 -2.488 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -23.005 5.965 0.082 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -23.380 0.952 -1.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -23.515 4.024 2.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -23.790 0.101 0.398 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -23.865 1.549 2.354 1.00 0.00 H new