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 -82:sc= -1.89! USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 361 N ASP A 21 -16.028 -4.225 1.854 1.00 0.00 N ATOM 362 CA ASP A 21 -16.166 -5.596 1.394 1.00 0.00 C ATOM 363 C ASP A 21 -17.355 -6.249 2.101 1.00 0.00 C ATOM 364 O ASP A 21 -17.404 -6.291 3.330 1.00 0.00 O ATOM 365 CB ASP A 21 -14.916 -6.414 1.717 1.00 0.00 C ATOM 366 CG ASP A 21 -15.139 -7.925 1.816 1.00 0.00 C ATOM 367 OD1 ASP A 21 -15.373 -8.535 0.750 1.00 0.00 O ATOM 368 OD2 ASP A 21 -15.070 -8.436 2.955 1.00 0.00 O ATOM 0 HA ASP A 21 -16.314 -5.576 0.314 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -14.166 -6.222 0.949 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -14.503 -6.060 2.662 1.00 0.00 H new ATOM 373 N LYS A 22 -18.284 -6.741 1.297 1.00 0.00 N ATOM 374 CA LYS A 22 -19.470 -7.391 1.830 1.00 0.00 C ATOM 375 C LYS A 22 -20.311 -6.362 2.588 1.00 0.00 C ATOM 376 O LYS A 22 -21.263 -6.722 3.280 1.00 0.00 O ATOM 377 CB LYS A 22 -19.081 -8.608 2.671 1.00 0.00 C ATOM 378 CG LYS A 22 -19.111 -9.887 1.832 1.00 0.00 C ATOM 379 CD LYS A 22 -18.333 -11.011 2.518 1.00 0.00 C ATOM 380 CE LYS A 22 -19.274 -12.129 2.975 1.00 0.00 C ATOM 381 NZ LYS A 22 -18.513 -13.201 3.656 1.00 0.00 N ATOM 0 H LYS A 22 -18.240 -6.703 0.279 1.00 0.00 H new ATOM 0 HA LYS A 22 -20.090 -7.777 1.021 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -18.083 -8.464 3.085 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -19.765 -8.706 3.514 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -20.144 -10.198 1.674 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -18.683 -9.691 0.849 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -17.589 -11.415 1.831 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -17.792 -10.613 3.376 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -20.028 -11.725 3.651 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -19.804 -12.540 2.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -19.166 -13.951 3.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -17.810 -13.598 3.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -18.027 -12.808 4.487 1.00 0.00 H new ATOM 395 N TRP A 23 -19.930 -5.103 2.434 1.00 0.00 N ATOM 396 CA TRP A 23 -20.637 -4.020 3.096 1.00 0.00 C ATOM 397 C TRP A 23 -22.024 -3.904 2.461 1.00 0.00 C ATOM 398 O TRP A 23 -22.312 -4.564 1.464 1.00 0.00 O ATOM 399 CB TRP A 23 -19.837 -2.718 3.025 1.00 0.00 C ATOM 400 CG TRP A 23 -20.490 -1.632 2.168 1.00 0.00 C ATOM 401 CD1 TRP A 23 -20.568 -1.572 0.831 1.00 0.00 C ATOM 402 CD2 TRP A 23 -21.157 -0.445 2.646 1.00 0.00 C ATOM 403 NE1 TRP A 23 -21.235 -0.438 0.414 1.00 0.00 N ATOM 404 CE2 TRP A 23 -21.604 0.269 1.553 1.00 0.00 C ATOM 405 CE3 TRP A 23 -21.376 0.010 3.958 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -22.298 1.481 1.660 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -22.070 1.222 4.048 1.00 0.00 C ATOM 408 CH2 TRP A 23 -22.527 1.953 2.958 1.00 0.00 C ATOM 0 H TRP A 23 -19.140 -4.808 1.860 1.00 0.00 H new ATOM 0 HA TRP A 23 -20.756 -4.230 4.159 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -19.697 -2.334 4.035 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -18.846 -2.934 2.626 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -20.160 -2.317 0.164 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -21.423 -0.168 -0.552 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -21.036 -0.533 4.828 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -22.638 2.022 0.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -22.264 1.617 5.034 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -23.057 2.882 3.112 1.00 0.00 H new ATOM 419 N CYS A 24 -22.848 -3.061 3.066 1.00 0.00 N ATOM 420 CA CYS A 24 -24.198 -2.850 2.572 1.00 0.00 C ATOM 421 C CYS A 24 -25.061 -2.347 3.732 1.00 0.00 C ATOM 422 O CYS A 24 -26.069 -2.963 4.073 1.00 0.00 O ATOM 423 CB CYS A 24 -24.775 -4.120 1.942 1.00 0.00 C ATOM 424 SG CYS A 24 -24.458 -5.656 2.884 1.00 0.00 S ATOM 0 H CYS A 24 -22.607 -2.516 3.894 1.00 0.00 H new ATOM 0 HA CYS A 24 -24.185 -2.103 1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -25.852 -3.996 1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -24.360 -4.233 0.940 1.00 0.00 H new ATOM 0 HG CYS A 24 -23.263 -6.092 2.614 1.00 0.00 H new ATOM 429 N ARG A 25 -24.632 -1.231 4.305 1.00 0.00 N ATOM 430 CA ARG A 25 -25.353 -0.638 5.419 1.00 0.00 C ATOM 431 C ARG A 25 -26.703 -0.096 4.949 1.00 0.00 C ATOM 432 O ARG A 25 -27.651 -0.016 5.730 1.00 0.00 O ATOM 433 CB ARG A 25 -24.547 0.498 6.053 1.00 0.00 C ATOM 434 CG ARG A 25 -24.878 0.640 7.540 1.00 0.00 C ATOM 435 CD ARG A 25 -23.640 0.385 8.403 1.00 0.00 C ATOM 436 NE ARG A 25 -22.720 1.541 8.324 1.00 0.00 N ATOM 437 CZ ARG A 25 -22.978 2.744 8.854 1.00 0.00 C ATOM 438 NH1 ARG A 25 -24.129 2.956 9.506 1.00 0.00 N ATOM 439 NH2 ARG A 25 -22.084 3.735 8.734 1.00 0.00 N ATOM 0 H ARG A 25 -23.795 -0.723 4.019 1.00 0.00 H new ATOM 0 HA ARG A 25 -25.511 -1.417 6.165 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -23.481 0.305 5.931 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -24.763 1.434 5.538 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -25.263 1.640 7.737 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -25.665 -0.064 7.810 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -23.937 0.216 9.438 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -23.132 -0.518 8.066 1.00 0.00 H new ATOM 0 HE ARG A 25 -21.834 1.414 7.835 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -24.809 2.201 9.599 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -24.325 3.872 9.910 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -21.207 3.573 8.239 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -22.281 4.651 9.138 1.00 0.00 H new ATOM 453 N LEU A 26 -26.750 0.264 3.674 1.00 0.00 N ATOM 454 CA LEU A 26 -27.969 0.797 3.091 1.00 0.00 C ATOM 455 C LEU A 26 -28.258 0.073 1.774 1.00 0.00 C ATOM 456 O LEU A 26 -27.592 -0.906 1.441 1.00 0.00 O ATOM 457 CB LEU A 26 -27.875 2.317 2.950 1.00 0.00 C ATOM 458 CG LEU A 26 -27.929 3.117 4.252 1.00 0.00 C ATOM 459 CD1 LEU A 26 -26.720 4.046 4.375 1.00 0.00 C ATOM 460 CD2 LEU A 26 -29.251 3.877 4.376 1.00 0.00 C ATOM 0 H LEU A 26 -25.963 0.197 3.029 1.00 0.00 H new ATOM 0 HA LEU A 26 -28.818 0.613 3.749 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -26.943 2.557 2.438 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -28.688 2.653 2.307 1.00 0.00 H new ATOM 0 HG LEU A 26 -27.883 2.416 5.085 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -26.783 4.603 5.310 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -25.804 3.455 4.366 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -26.710 4.743 3.537 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -29.262 4.437 5.311 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -29.354 4.567 3.538 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -30.080 3.169 4.367 1.00 0.00 H new ATOM 472 N ASN A 27 -29.251 0.583 1.060 1.00 0.00 N ATOM 473 CA ASN A 27 -29.636 -0.003 -0.212 1.00 0.00 C ATOM 474 C ASN A 27 -28.636 0.424 -1.288 1.00 0.00 C ATOM 475 O ASN A 27 -28.703 1.543 -1.795 1.00 0.00 O ATOM 476 CB ASN A 27 -31.024 0.476 -0.642 1.00 0.00 C ATOM 477 CG ASN A 27 -32.010 -0.692 -0.711 1.00 0.00 C ATOM 478 OD1 ASN A 27 -32.953 -0.788 0.056 1.00 0.00 O ATOM 479 ND2 ASN A 27 -31.740 -1.570 -1.672 1.00 0.00 N ATOM 0 H ASN A 27 -29.800 1.396 1.339 1.00 0.00 H new ATOM 0 HA ASN A 27 -29.649 -1.086 -0.094 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -31.389 1.224 0.062 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -30.960 0.960 -1.616 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -32.340 -2.385 -1.801 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -30.933 -1.429 -2.280 1.00 0.00 H new ATOM 486 N LEU A 28 -27.730 -0.490 -1.604 1.00 0.00 N ATOM 487 CA LEU A 28 -26.716 -0.222 -2.611 1.00 0.00 C ATOM 488 C LEU A 28 -27.394 0.007 -3.963 1.00 0.00 C ATOM 489 O LEU A 28 -28.597 0.263 -4.023 1.00 0.00 O ATOM 490 CB LEU A 28 -25.670 -1.339 -2.629 1.00 0.00 C ATOM 491 CG LEU A 28 -24.224 -0.900 -2.867 1.00 0.00 C ATOM 492 CD1 LEU A 28 -23.617 -0.300 -1.598 1.00 0.00 C ATOM 493 CD2 LEU A 28 -23.384 -2.055 -3.414 1.00 0.00 C ATOM 0 H LEU A 28 -27.677 -1.417 -1.181 1.00 0.00 H new ATOM 0 HA LEU A 28 -26.171 0.690 -2.369 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -25.716 -1.868 -1.677 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -25.944 -2.054 -3.405 1.00 0.00 H new ATOM 0 HG LEU A 28 -24.225 -0.116 -3.624 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -22.589 0.004 -1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -24.200 0.569 -1.292 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -23.629 -1.044 -0.802 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -22.360 -1.716 -3.574 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -23.386 -2.877 -2.698 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -23.806 -2.396 -4.360 1.00 0.00 H new ATOM 505 N GLY A 29 -26.595 -0.093 -5.015 1.00 0.00 N ATOM 506 CA GLY A 29 -27.103 0.100 -6.362 1.00 0.00 C ATOM 507 C GLY A 29 -27.136 -1.223 -7.130 1.00 0.00 C ATOM 508 O GLY A 29 -27.163 -2.326 -6.582 1.00 0.00 O ATOM 0 H GLY A 29 -25.599 -0.305 -4.961 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -28.106 0.525 -6.319 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -26.476 0.817 -6.892 1.00 0.00 H new ATOM 512 N PRO A 30 -27.135 -1.102 -8.473 1.00 0.00 N ATOM 513 CA PRO A 30 -27.325 -2.274 -9.368 1.00 0.00 C ATOM 514 C PRO A 30 -26.394 -3.515 -9.147 1.00 0.00 C ATOM 515 O PRO A 30 -25.629 -3.735 -10.085 1.00 0.00 O ATOM 516 CB PRO A 30 -27.193 -1.603 -10.754 1.00 0.00 C ATOM 517 CG PRO A 30 -26.316 -0.361 -10.538 1.00 0.00 C ATOM 518 CD PRO A 30 -26.693 0.134 -9.140 1.00 0.00 C ATOM 0 HA PRO A 30 -28.273 -2.780 -9.187 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -26.738 -2.282 -11.475 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -28.171 -1.327 -11.149 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -25.256 -0.608 -10.600 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -26.511 0.399 -11.294 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -25.845 0.590 -8.629 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -27.485 0.882 -9.174 1.00 0.00 H new ATOM 526 N ALA A 31 -26.456 -4.245 -8.042 1.00 0.00 N ATOM 527 CA ALA A 31 -25.590 -5.397 -7.857 1.00 0.00 C ATOM 528 C ALA A 31 -25.778 -5.948 -6.442 1.00 0.00 C ATOM 529 O ALA A 31 -25.597 -7.142 -6.208 1.00 0.00 O ATOM 530 CB ALA A 31 -24.140 -4.997 -8.138 1.00 0.00 C ATOM 0 H ALA A 31 -27.092 -4.061 -7.266 1.00 0.00 H new ATOM 0 HA ALA A 31 -25.851 -6.190 -8.558 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -23.491 -5.861 -7.999 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -24.054 -4.639 -9.164 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -23.841 -4.205 -7.451 1.00 0.00 H new ATOM 536 N TRP A 32 -26.141 -5.052 -5.535 1.00 0.00 N ATOM 537 CA TRP A 32 -26.356 -5.435 -4.150 1.00 0.00 C ATOM 538 C TRP A 32 -27.836 -5.222 -3.825 1.00 0.00 C ATOM 539 O TRP A 32 -28.690 -5.333 -4.704 1.00 0.00 O ATOM 540 CB TRP A 32 -25.422 -4.661 -3.217 1.00 0.00 C ATOM 541 CG TRP A 32 -24.720 -5.536 -2.176 1.00 0.00 C ATOM 542 CD1 TRP A 32 -25.108 -5.797 -0.920 1.00 0.00 C ATOM 543 CD2 TRP A 32 -23.483 -6.258 -2.352 1.00 0.00 C ATOM 544 NE1 TRP A 32 -24.217 -6.630 -0.277 1.00 0.00 N ATOM 545 CE2 TRP A 32 -23.197 -6.920 -1.177 1.00 0.00 C ATOM 546 CE3 TRP A 32 -22.634 -6.349 -3.470 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -22.060 -7.720 -1.004 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -21.503 -7.152 -3.282 1.00 0.00 C ATOM 549 CH2 TRP A 32 -21.201 -7.825 -2.104 1.00 0.00 C ATOM 0 H TRP A 32 -26.291 -4.063 -5.732 1.00 0.00 H new ATOM 0 HA TRP A 32 -26.114 -6.487 -3.998 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -24.668 -4.150 -3.816 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -25.996 -3.890 -2.702 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -26.007 -5.404 -0.468 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -24.292 -6.971 0.682 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -22.839 -5.839 -4.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -21.857 -8.228 -0.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -20.817 -7.256 -4.110 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -20.307 -8.427 -2.038 1.00 0.00 H new