USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 162 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 Set 1.1: A 26 CYS SG : rot 9:sc= -2.61 USER MOD Set 1.2: A 29 CYS SG : rot -50:sc= -3.65! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -8.57! K(o=-16!,f=-13) USER MOD Set 1.4: A 39 CYS SG : rot 87:sc= -1.14 USER MOD Single : A 25 GLN : amide:sc= -0.758 K(o=-0.76,f=-2.8!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -19.014 9.809 -24.443 1.00 0.00 N ATOM 333 CA ASP A 22 -20.136 10.036 -23.549 1.00 0.00 C ATOM 334 C ASP A 22 -19.672 9.861 -22.101 1.00 0.00 C ATOM 335 O ASP A 22 -18.665 9.204 -21.844 1.00 0.00 O ATOM 336 CB ASP A 22 -21.261 9.033 -23.810 1.00 0.00 C ATOM 337 CG ASP A 22 -22.659 9.514 -23.420 1.00 0.00 C ATOM 338 OD1 ASP A 22 -22.881 10.742 -23.501 1.00 0.00 O ATOM 339 OD2 ASP A 22 -23.476 8.643 -23.049 1.00 0.00 O ATOM 0 HA ASP A 22 -20.507 11.046 -23.723 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.263 8.780 -24.870 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.043 8.115 -23.264 1.00 0.00 H new ATOM 344 N ARG A 23 -20.429 10.460 -21.194 1.00 0.00 N ATOM 345 CA ARG A 23 -20.109 10.377 -19.779 1.00 0.00 C ATOM 346 C ARG A 23 -20.315 8.949 -19.270 1.00 0.00 C ATOM 347 O ARG A 23 -19.990 8.641 -18.124 1.00 0.00 O ATOM 348 CB ARG A 23 -20.979 11.334 -18.961 1.00 0.00 C ATOM 349 CG ARG A 23 -20.540 12.785 -19.164 1.00 0.00 C ATOM 350 CD ARG A 23 -19.214 13.062 -18.453 1.00 0.00 C ATOM 351 NE ARG A 23 -19.432 13.154 -16.992 1.00 0.00 N ATOM 352 CZ ARG A 23 -18.448 13.169 -16.084 1.00 0.00 C ATOM 353 NH1 ARG A 23 -17.170 13.098 -16.482 1.00 0.00 N ATOM 354 NH2 ARG A 23 -18.740 13.255 -14.779 1.00 0.00 N ATOM 0 H ARG A 23 -21.263 11.005 -21.411 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.064 10.661 -19.658 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -22.023 11.222 -19.254 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -20.915 11.076 -17.904 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -20.435 12.991 -20.229 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -21.308 13.458 -18.783 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.501 12.267 -18.673 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.780 13.991 -18.823 1.00 0.00 H new ATOM 0 HE ARG A 23 -20.393 13.210 -16.655 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.948 13.033 -17.475 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.419 13.109 -15.791 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -19.713 13.309 -14.477 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.990 13.266 -14.088 1.00 0.00 H new ATOM 368 N ASP A 24 -20.852 8.114 -20.148 1.00 0.00 N ATOM 369 CA ASP A 24 -21.105 6.726 -19.802 1.00 0.00 C ATOM 370 C ASP A 24 -20.524 5.821 -20.889 1.00 0.00 C ATOM 371 O ASP A 24 -20.955 4.679 -21.048 1.00 0.00 O ATOM 372 CB ASP A 24 -22.606 6.447 -19.707 1.00 0.00 C ATOM 373 CG ASP A 24 -23.202 6.585 -18.304 1.00 0.00 C ATOM 374 OD1 ASP A 24 -22.585 7.309 -17.493 1.00 0.00 O ATOM 375 OD2 ASP A 24 -24.262 5.964 -18.074 1.00 0.00 O ATOM 0 H ASP A 24 -21.119 8.372 -21.098 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.640 6.529 -18.836 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -23.130 7.129 -20.377 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -22.796 5.436 -20.068 1.00 0.00 H new ATOM 380 N GLN A 25 -19.554 6.363 -21.611 1.00 0.00 N ATOM 381 CA GLN A 25 -18.909 5.618 -22.678 1.00 0.00 C ATOM 382 C GLN A 25 -17.517 5.160 -22.240 1.00 0.00 C ATOM 383 O GLN A 25 -17.115 5.385 -21.099 1.00 0.00 O ATOM 384 CB GLN A 25 -18.836 6.449 -23.960 1.00 0.00 C ATOM 385 CG GLN A 25 -19.661 5.809 -25.077 1.00 0.00 C ATOM 386 CD GLN A 25 -19.636 6.671 -26.341 1.00 0.00 C ATOM 387 OE1 GLN A 25 -20.512 7.484 -26.586 1.00 0.00 O ATOM 388 NE2 GLN A 25 -18.586 6.451 -27.126 1.00 0.00 N ATOM 0 H GLN A 25 -19.199 7.310 -21.478 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.509 4.734 -22.892 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.202 7.457 -23.765 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -17.798 6.543 -24.278 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -19.268 4.817 -25.301 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -20.690 5.676 -24.743 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -17.889 5.755 -26.862 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -18.478 6.978 -27.993 1.00 0.00 H new ATOM 397 N CYS A 26 -16.816 4.528 -23.171 1.00 0.00 N ATOM 398 CA CYS A 26 -15.477 4.037 -22.894 1.00 0.00 C ATOM 399 C CYS A 26 -14.507 4.716 -23.864 1.00 0.00 C ATOM 400 O CYS A 26 -14.733 4.718 -25.073 1.00 0.00 O ATOM 401 CB CYS A 26 -15.402 2.512 -22.989 1.00 0.00 C ATOM 402 SG CYS A 26 -13.677 1.953 -22.746 1.00 0.00 S ATOM 0 H CYS A 26 -17.150 4.345 -24.117 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.201 4.286 -21.869 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.049 2.060 -22.237 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.766 2.182 -23.962 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.945 2.957 -22.363 1.00 0.00 H new ATOM 407 N ALA A 27 -13.449 5.276 -23.297 1.00 0.00 N ATOM 408 CA ALA A 27 -12.444 5.957 -24.096 1.00 0.00 C ATOM 409 C ALA A 27 -11.265 5.012 -24.338 1.00 0.00 C ATOM 410 O ALA A 27 -10.116 5.447 -24.379 1.00 0.00 O ATOM 411 CB ALA A 27 -12.022 7.249 -23.394 1.00 0.00 C ATOM 0 H ALA A 27 -13.266 5.272 -22.294 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.850 6.233 -25.069 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.268 7.759 -23.994 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.890 7.898 -23.273 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.607 7.012 -22.414 1.00 0.00 H new ATOM 417 N TYR A 28 -11.591 3.737 -24.492 1.00 0.00 N ATOM 418 CA TYR A 28 -10.573 2.728 -24.729 1.00 0.00 C ATOM 419 C TYR A 28 -10.935 1.858 -25.935 1.00 0.00 C ATOM 420 O TYR A 28 -10.147 1.732 -26.871 1.00 0.00 O ATOM 421 CB TYR A 28 -10.547 1.853 -23.474 1.00 0.00 C ATOM 422 CG TYR A 28 -9.222 1.120 -23.254 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.114 1.815 -22.812 1.00 0.00 C ATOM 424 CD2 TYR A 28 -9.134 -0.235 -23.498 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.867 1.125 -22.605 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.888 -0.926 -23.291 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.816 -0.211 -22.855 1.00 0.00 C ATOM 428 OH TYR A 28 -5.638 -0.862 -22.659 1.00 0.00 O ATOM 0 H TYR A 28 -12.546 3.380 -24.457 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.609 3.195 -24.934 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.754 2.477 -22.604 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.350 1.119 -23.539 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.182 2.876 -22.622 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.001 -0.778 -23.845 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.992 1.656 -22.259 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.806 -1.987 -23.477 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.749 -1.811 -22.876 1.00 0.00 H new ATOM 438 N CYS A 29 -12.125 1.281 -25.872 1.00 0.00 N ATOM 439 CA CYS A 29 -12.599 0.426 -26.947 1.00 0.00 C ATOM 440 C CYS A 29 -13.709 1.168 -27.696 1.00 0.00 C ATOM 441 O CYS A 29 -14.078 0.784 -28.806 1.00 0.00 O ATOM 442 CB CYS A 29 -13.074 -0.932 -26.424 1.00 0.00 C ATOM 443 SG CYS A 29 -14.537 -0.711 -25.348 1.00 0.00 S ATOM 0 H CYS A 29 -12.775 1.388 -25.094 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.779 0.211 -27.632 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.322 -1.586 -27.260 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.272 -1.417 -25.867 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.288 0.205 -24.460 1.00 0.00 H new ATOM 448 N LYS A 30 -14.208 2.216 -27.060 1.00 0.00 N ATOM 449 CA LYS A 30 -15.268 3.016 -27.653 1.00 0.00 C ATOM 450 C LYS A 30 -16.619 2.355 -27.369 1.00 0.00 C ATOM 451 O LYS A 30 -17.585 2.569 -28.100 1.00 0.00 O ATOM 452 CB LYS A 30 -14.998 3.245 -29.142 1.00 0.00 C ATOM 453 CG LYS A 30 -13.543 3.659 -29.378 1.00 0.00 C ATOM 454 CD LYS A 30 -13.397 5.183 -29.354 1.00 0.00 C ATOM 455 CE LYS A 30 -12.304 5.613 -28.373 1.00 0.00 C ATOM 456 NZ LYS A 30 -11.303 6.465 -29.054 1.00 0.00 N ATOM 0 H LYS A 30 -13.899 2.531 -26.140 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.295 4.007 -27.201 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -15.216 2.334 -29.699 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.666 4.018 -29.522 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.906 3.217 -28.612 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -13.202 3.272 -30.338 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.156 5.545 -30.354 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.346 5.639 -29.070 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.748 6.158 -27.540 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.816 4.733 -27.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.568 6.748 -28.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.867 5.933 -29.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.770 7.314 -29.433 1.00 0.00 H new ATOM 470 N GLU A 31 -16.643 1.568 -26.304 1.00 0.00 N ATOM 471 CA GLU A 31 -17.859 0.875 -25.914 1.00 0.00 C ATOM 472 C GLU A 31 -18.702 1.760 -24.993 1.00 0.00 C ATOM 473 O GLU A 31 -18.165 2.596 -24.268 1.00 0.00 O ATOM 474 CB GLU A 31 -17.538 -0.463 -25.245 1.00 0.00 C ATOM 475 CG GLU A 31 -18.818 -1.180 -24.811 1.00 0.00 C ATOM 476 CD GLU A 31 -18.634 -2.700 -24.846 1.00 0.00 C ATOM 477 OE1 GLU A 31 -17.520 -3.127 -25.218 1.00 0.00 O ATOM 478 OE2 GLU A 31 -19.611 -3.397 -24.500 1.00 0.00 O ATOM 0 H GLU A 31 -15.840 1.395 -25.699 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.438 0.664 -26.813 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.980 -1.094 -25.936 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -16.899 -0.296 -24.378 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -19.091 -0.866 -23.804 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -19.640 -0.894 -25.468 1.00 0.00 H new ATOM 485 N LYS A 32 -20.009 1.546 -25.053 1.00 0.00 N ATOM 486 CA LYS A 32 -20.930 2.314 -24.233 1.00 0.00 C ATOM 487 C LYS A 32 -21.553 1.397 -23.178 1.00 0.00 C ATOM 488 O LYS A 32 -22.131 0.364 -23.511 1.00 0.00 O ATOM 489 CB LYS A 32 -21.959 3.028 -25.111 1.00 0.00 C ATOM 490 CG LYS A 32 -21.325 3.516 -26.415 1.00 0.00 C ATOM 491 CD LYS A 32 -21.842 2.715 -27.610 1.00 0.00 C ATOM 492 CE LYS A 32 -22.226 3.640 -28.766 1.00 0.00 C ATOM 493 NZ LYS A 32 -22.971 2.893 -29.804 1.00 0.00 N ATOM 0 H LYS A 32 -20.451 0.852 -25.656 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.399 3.101 -23.698 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -22.783 2.351 -25.335 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -22.380 3.874 -24.568 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -21.547 4.573 -26.558 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -20.241 3.424 -26.353 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -21.076 2.013 -27.940 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -22.707 2.124 -27.309 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -22.836 4.463 -28.394 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -21.328 4.080 -29.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -23.224 3.537 -30.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -22.376 2.123 -30.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -23.837 2.494 -29.390 1.00 0.00 H new ATOM 507 N GLY A 33 -21.413 1.809 -21.926 1.00 0.00 N ATOM 508 CA GLY A 33 -21.954 1.038 -20.820 1.00 0.00 C ATOM 509 C GLY A 33 -20.929 0.904 -19.692 1.00 0.00 C ATOM 510 O GLY A 33 -21.298 0.766 -18.526 1.00 0.00 O ATOM 0 H GLY A 33 -20.933 2.667 -21.654 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.855 1.521 -20.442 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.246 0.048 -21.171 1.00 0.00 H new ATOM 514 N HIS A 34 -19.663 0.949 -20.078 1.00 0.00 N ATOM 515 CA HIS A 34 -18.582 0.835 -19.113 1.00 0.00 C ATOM 516 C HIS A 34 -17.580 1.971 -19.329 1.00 0.00 C ATOM 517 O HIS A 34 -17.586 2.620 -20.373 1.00 0.00 O ATOM 518 CB HIS A 34 -17.933 -0.549 -19.185 1.00 0.00 C ATOM 519 CG HIS A 34 -17.150 -0.795 -20.453 1.00 0.00 C ATOM 520 ND1 HIS A 34 -17.629 -1.573 -21.492 1.00 0.00 N ATOM 521 CD2 HIS A 34 -15.917 -0.356 -20.837 1.00 0.00 C ATOM 522 CE1 HIS A 34 -16.718 -1.596 -22.452 1.00 0.00 C ATOM 523 NE2 HIS A 34 -15.656 -0.841 -22.045 1.00 0.00 N ATOM 0 H HIS A 34 -19.361 1.063 -21.046 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.979 0.934 -18.103 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.268 -0.672 -18.330 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.710 -1.308 -19.097 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -18.531 -2.048 -21.514 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -15.264 0.279 -20.257 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -16.800 -2.120 -23.393 1.00 0.00 H new ATOM 531 N TRP A 35 -16.743 2.176 -18.322 1.00 0.00 N ATOM 532 CA TRP A 35 -15.737 3.222 -18.388 1.00 0.00 C ATOM 533 C TRP A 35 -14.415 2.581 -18.815 1.00 0.00 C ATOM 534 O TRP A 35 -14.249 1.367 -18.713 1.00 0.00 O ATOM 535 CB TRP A 35 -15.636 3.970 -17.056 1.00 0.00 C ATOM 536 CG TRP A 35 -16.544 5.198 -16.961 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.830 5.302 -17.323 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.179 6.500 -16.455 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.319 6.572 -17.088 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.283 7.322 -16.544 1.00 0.00 C ATOM 541 CE3 TRP A 35 -14.957 6.966 -15.940 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.277 8.662 -16.135 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -14.966 8.306 -15.536 1.00 0.00 C ATOM 544 CH2 TRP A 35 -16.070 9.148 -15.618 1.00 0.00 C ATOM 0 H TRP A 35 -16.741 1.636 -17.457 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.012 3.976 -19.126 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.884 3.284 -16.246 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.603 4.282 -16.904 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.410 4.495 -17.745 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.266 6.899 -17.279 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.081 6.340 -15.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -18.155 9.286 -16.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -14.052 8.715 -15.132 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -15.997 10.173 -15.284 1.00 0.00 H new ATOM 555 N ALA A 36 -13.509 3.427 -19.285 1.00 0.00 N ATOM 556 CA ALA A 36 -12.207 2.958 -19.728 1.00 0.00 C ATOM 557 C ALA A 36 -11.514 2.225 -18.577 1.00 0.00 C ATOM 558 O ALA A 36 -10.903 1.178 -18.782 1.00 0.00 O ATOM 559 CB ALA A 36 -11.386 4.141 -20.244 1.00 0.00 C ATOM 0 H ALA A 36 -13.651 4.434 -19.368 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.314 2.252 -20.551 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.409 3.789 -20.576 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.907 4.608 -21.080 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.256 4.870 -19.444 1.00 0.00 H new ATOM 565 N LYS A 37 -11.634 2.805 -17.391 1.00 0.00 N ATOM 566 CA LYS A 37 -11.027 2.221 -16.208 1.00 0.00 C ATOM 567 C LYS A 37 -11.729 0.901 -15.879 1.00 0.00 C ATOM 568 O LYS A 37 -11.262 0.139 -15.033 1.00 0.00 O ATOM 569 CB LYS A 37 -11.031 3.224 -15.052 1.00 0.00 C ATOM 570 CG LYS A 37 -9.949 4.288 -15.247 1.00 0.00 C ATOM 571 CD LYS A 37 -9.978 5.314 -14.113 1.00 0.00 C ATOM 572 CE LYS A 37 -11.010 6.409 -14.390 1.00 0.00 C ATOM 573 NZ LYS A 37 -10.431 7.745 -14.127 1.00 0.00 N ATOM 0 H LYS A 37 -12.143 3.673 -17.225 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.978 1.988 -16.394 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.008 3.702 -14.984 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.866 2.700 -14.110 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.969 3.812 -15.287 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.098 4.792 -16.202 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.215 4.816 -13.173 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.991 5.761 -13.997 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.344 6.348 -15.426 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.888 6.257 -13.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.144 8.477 -14.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.134 7.805 -13.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.607 7.894 -14.744 1.00 0.00 H new ATOM 587 N ASP A 38 -12.838 0.671 -16.565 1.00 0.00 N ATOM 588 CA ASP A 38 -13.610 -0.543 -16.355 1.00 0.00 C ATOM 589 C ASP A 38 -13.726 -1.302 -17.679 1.00 0.00 C ATOM 590 O ASP A 38 -14.544 -2.211 -17.808 1.00 0.00 O ATOM 591 CB ASP A 38 -15.024 -0.220 -15.869 1.00 0.00 C ATOM 592 CG ASP A 38 -15.398 -0.831 -14.517 1.00 0.00 C ATOM 593 OD1 ASP A 38 -14.910 -0.294 -13.499 1.00 0.00 O ATOM 594 OD2 ASP A 38 -16.163 -1.819 -14.533 1.00 0.00 O ATOM 0 H ASP A 38 -13.221 1.304 -17.267 1.00 0.00 H new ATOM 0 HA ASP A 38 -13.099 -1.142 -15.602 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -15.131 0.863 -15.804 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.737 -0.566 -16.617 1.00 0.00 H new ATOM 599 N CYS A 39 -12.896 -0.900 -18.630 1.00 0.00 N ATOM 600 CA CYS A 39 -12.895 -1.531 -19.939 1.00 0.00 C ATOM 601 C CYS A 39 -12.486 -2.994 -19.766 1.00 0.00 C ATOM 602 O CYS A 39 -11.493 -3.291 -19.103 1.00 0.00 O ATOM 603 CB CYS A 39 -11.982 -0.794 -20.921 1.00 0.00 C ATOM 604 SG CYS A 39 -12.186 -1.485 -22.604 1.00 0.00 S ATOM 0 H CYS A 39 -12.219 -0.145 -18.520 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.895 -1.484 -20.370 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -12.221 0.270 -20.924 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.943 -0.887 -20.604 1.00 0.00 H new ATOM 0 HG CYS A 39 -13.167 -0.880 -23.206 1.00 0.00 H new ATOM 609 N PRO A 40 -13.291 -3.894 -20.391 1.00 0.00 N ATOM 610 CA PRO A 40 -13.023 -5.320 -20.313 1.00 0.00 C ATOM 611 C PRO A 40 -11.842 -5.705 -21.206 1.00 0.00 C ATOM 612 O PRO A 40 -11.472 -6.876 -21.282 1.00 0.00 O ATOM 613 CB PRO A 40 -14.324 -5.989 -20.728 1.00 0.00 C ATOM 614 CG PRO A 40 -15.122 -4.926 -21.465 1.00 0.00 C ATOM 615 CD PRO A 40 -14.475 -3.580 -21.186 1.00 0.00 C ATOM 0 HA PRO A 40 -12.729 -5.638 -19.313 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -14.134 -6.849 -21.370 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.870 -6.355 -19.858 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -15.132 -5.130 -22.536 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -16.159 -4.927 -21.131 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.207 -3.071 -22.111 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -15.152 -2.920 -20.644 1.00 0.00 H new ATOM 623 N LYS A 41 -11.283 -4.698 -21.861 1.00 0.00 N ATOM 624 CA LYS A 41 -10.152 -4.917 -22.747 1.00 0.00 C ATOM 625 C LYS A 41 -8.903 -4.274 -22.139 1.00 0.00 C ATOM 626 O LYS A 41 -7.898 -4.091 -22.825 1.00 0.00 O ATOM 627 CB LYS A 41 -10.473 -4.422 -24.158 1.00 0.00 C ATOM 628 CG LYS A 41 -9.468 -4.972 -25.173 1.00 0.00 C ATOM 629 CD LYS A 41 -9.383 -4.067 -26.405 1.00 0.00 C ATOM 630 CE LYS A 41 -8.143 -4.394 -27.240 1.00 0.00 C ATOM 631 NZ LYS A 41 -8.319 -5.683 -27.946 1.00 0.00 N ATOM 0 H LYS A 41 -11.592 -3.728 -21.796 1.00 0.00 H new ATOM 0 HA LYS A 41 -9.947 -5.983 -22.847 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.481 -4.730 -24.435 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -10.456 -3.332 -24.178 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.485 -5.054 -24.709 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.763 -5.977 -25.475 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -10.279 -4.190 -27.014 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.351 -3.023 -26.093 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.964 -3.598 -27.963 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.265 -4.443 -26.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.469 -5.890 -28.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.468 -6.442 -27.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.144 -5.624 -28.576 1.00 0.00 H new ATOM 645 N LYS A 42 -9.007 -3.949 -20.859 1.00 0.00 N ATOM 646 CA LYS A 42 -7.898 -3.331 -20.151 1.00 0.00 C ATOM 647 C LYS A 42 -7.185 -4.389 -19.307 1.00 0.00 C ATOM 648 O LYS A 42 -7.716 -4.842 -18.294 1.00 0.00 O ATOM 649 CB LYS A 42 -8.383 -2.125 -19.344 1.00 0.00 C ATOM 650 CG LYS A 42 -7.804 -0.824 -19.902 1.00 0.00 C ATOM 651 CD LYS A 42 -8.205 0.371 -19.034 1.00 0.00 C ATOM 652 CE LYS A 42 -6.969 1.091 -18.491 1.00 0.00 C ATOM 653 NZ LYS A 42 -7.358 2.080 -17.460 1.00 0.00 N ATOM 0 H LYS A 42 -9.842 -4.102 -20.293 1.00 0.00 H new ATOM 0 HA LYS A 42 -7.166 -2.939 -20.857 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.472 -2.082 -19.367 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.090 -2.240 -18.300 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -6.717 -0.896 -19.949 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.158 -0.672 -20.922 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.807 1.065 -19.620 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -8.826 0.031 -18.205 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.276 0.366 -18.065 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.445 1.592 -19.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.508 2.560 -17.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.002 2.782 -17.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.838 1.594 -16.676 1.00 0.00 H new