USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 136 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 146:sc= -2.04 USER MOD Set 1.2: A 29 CYS SG : rot -51:sc= -2.78! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -8.24! C(o=-14!,f=-12!) USER MOD Set 1.4: A 39 CYS SG : rot 89:sc= -0.578 USER MOD Single : A 25 GLN : amide:sc= -0.269 K(o=-0.27,f=-1.8) 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 ----------------------------------------------------------------- ATOM 332 N ASP A 22 33.835 -27.634 -18.936 1.00 0.00 N ATOM 333 CA ASP A 22 34.780 -28.132 -19.922 1.00 0.00 C ATOM 334 C ASP A 22 34.797 -29.660 -19.878 1.00 0.00 C ATOM 335 O ASP A 22 34.426 -30.261 -18.871 1.00 0.00 O ATOM 336 CB ASP A 22 36.196 -27.633 -19.629 1.00 0.00 C ATOM 337 CG ASP A 22 36.959 -27.102 -20.844 1.00 0.00 C ATOM 338 OD1 ASP A 22 36.566 -27.478 -21.969 1.00 0.00 O ATOM 339 OD2 ASP A 22 37.917 -26.332 -20.619 1.00 0.00 O ATOM 0 HA ASP A 22 34.467 -27.771 -20.902 1.00 0.00 H new ATOM 0 HB2 ASP A 22 36.139 -26.842 -18.881 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.768 -28.449 -19.188 1.00 0.00 H new ATOM 344 N ARG A 23 35.234 -30.247 -20.983 1.00 0.00 N ATOM 345 CA ARG A 23 35.306 -31.695 -21.084 1.00 0.00 C ATOM 346 C ARG A 23 36.369 -32.241 -20.129 1.00 0.00 C ATOM 347 O ARG A 23 36.484 -33.453 -19.950 1.00 0.00 O ATOM 348 CB ARG A 23 35.639 -32.132 -22.512 1.00 0.00 C ATOM 349 CG ARG A 23 34.377 -32.196 -23.374 1.00 0.00 C ATOM 350 CD ARG A 23 33.415 -33.269 -22.859 1.00 0.00 C ATOM 351 NE ARG A 23 33.352 -34.394 -23.818 1.00 0.00 N ATOM 352 CZ ARG A 23 32.455 -35.388 -23.751 1.00 0.00 C ATOM 353 NH1 ARG A 23 31.541 -35.401 -22.772 1.00 0.00 N ATOM 354 NH2 ARG A 23 32.473 -36.368 -24.665 1.00 0.00 N ATOM 0 H ARG A 23 35.542 -29.746 -21.816 1.00 0.00 H new ATOM 0 HA ARG A 23 34.329 -32.095 -20.813 1.00 0.00 H new ATOM 0 HB2 ARG A 23 36.350 -31.434 -22.953 1.00 0.00 H new ATOM 0 HB3 ARG A 23 36.121 -33.109 -22.494 1.00 0.00 H new ATOM 0 HG2 ARG A 23 33.881 -31.226 -23.371 1.00 0.00 H new ATOM 0 HG3 ARG A 23 34.649 -32.412 -24.407 1.00 0.00 H new ATOM 0 HD2 ARG A 23 33.746 -33.629 -21.885 1.00 0.00 H new ATOM 0 HD3 ARG A 23 32.422 -32.842 -22.720 1.00 0.00 H new ATOM 0 HE ARG A 23 34.033 -34.414 -24.577 1.00 0.00 H new ATOM 0 HH11 ARG A 23 31.527 -34.654 -22.077 1.00 0.00 H new ATOM 0 HH12 ARG A 23 30.859 -36.157 -22.721 1.00 0.00 H new ATOM 0 HH21 ARG A 23 33.169 -36.357 -25.411 1.00 0.00 H new ATOM 0 HH22 ARG A 23 31.791 -37.125 -24.615 1.00 0.00 H new ATOM 368 N ASP A 24 37.119 -31.321 -19.540 1.00 0.00 N ATOM 369 CA ASP A 24 38.169 -31.695 -18.608 1.00 0.00 C ATOM 370 C ASP A 24 38.012 -30.889 -17.318 1.00 0.00 C ATOM 371 O ASP A 24 38.979 -30.683 -16.588 1.00 0.00 O ATOM 372 CB ASP A 24 39.553 -31.395 -19.187 1.00 0.00 C ATOM 373 CG ASP A 24 40.405 -32.627 -19.500 1.00 0.00 C ATOM 374 OD1 ASP A 24 39.799 -33.665 -19.841 1.00 0.00 O ATOM 375 OD2 ASP A 24 41.644 -32.503 -19.390 1.00 0.00 O ATOM 0 H ASP A 24 37.020 -30.317 -19.690 1.00 0.00 H new ATOM 0 HA ASP A 24 38.083 -32.764 -18.416 1.00 0.00 H new ATOM 0 HB2 ASP A 24 39.430 -30.816 -20.102 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.096 -30.766 -18.482 1.00 0.00 H new ATOM 380 N GLN A 25 36.784 -30.453 -17.078 1.00 0.00 N ATOM 381 CA GLN A 25 36.487 -29.673 -15.888 1.00 0.00 C ATOM 382 C GLN A 25 35.567 -30.460 -14.953 1.00 0.00 C ATOM 383 O GLN A 25 34.470 -30.856 -15.344 1.00 0.00 O ATOM 384 CB GLN A 25 35.868 -28.323 -16.257 1.00 0.00 C ATOM 385 CG GLN A 25 36.319 -27.228 -15.289 1.00 0.00 C ATOM 386 CD GLN A 25 35.144 -26.716 -14.453 1.00 0.00 C ATOM 387 OE1 GLN A 25 34.271 -27.461 -14.039 1.00 0.00 O ATOM 388 NE2 GLN A 25 35.170 -25.405 -14.230 1.00 0.00 N ATOM 0 H GLN A 25 35.984 -30.625 -17.687 1.00 0.00 H new ATOM 0 HA GLN A 25 37.422 -29.476 -15.364 1.00 0.00 H new ATOM 0 HB2 GLN A 25 36.154 -28.054 -17.274 1.00 0.00 H new ATOM 0 HB3 GLN A 25 34.781 -28.401 -16.242 1.00 0.00 H new ATOM 0 HG2 GLN A 25 37.096 -27.617 -14.631 1.00 0.00 H new ATOM 0 HG3 GLN A 25 36.759 -26.402 -15.848 1.00 0.00 H new ATOM 0 HE21 GLN A 25 35.931 -24.839 -14.606 1.00 0.00 H new ATOM 0 HE22 GLN A 25 34.429 -24.966 -13.683 1.00 0.00 H new ATOM 397 N CYS A 26 36.048 -30.662 -13.735 1.00 0.00 N ATOM 398 CA CYS A 26 35.283 -31.395 -12.741 1.00 0.00 C ATOM 399 C CYS A 26 33.908 -30.736 -12.610 1.00 0.00 C ATOM 400 O CYS A 26 33.813 -29.524 -12.422 1.00 0.00 O ATOM 401 CB CYS A 26 36.014 -31.460 -11.398 1.00 0.00 C ATOM 402 SG CYS A 26 34.959 -32.283 -10.150 1.00 0.00 S ATOM 0 H CYS A 26 36.958 -30.331 -13.414 1.00 0.00 H new ATOM 0 HA CYS A 26 35.161 -32.429 -13.064 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.951 -32.005 -11.511 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.269 -30.454 -11.064 1.00 0.00 H new ATOM 0 HG CYS A 26 35.705 -32.966 -9.334 1.00 0.00 H new ATOM 407 N ALA A 27 32.878 -31.563 -12.715 1.00 0.00 N ATOM 408 CA ALA A 27 31.513 -31.075 -12.611 1.00 0.00 C ATOM 409 C ALA A 27 30.993 -31.328 -11.195 1.00 0.00 C ATOM 410 O ALA A 27 29.815 -31.633 -11.008 1.00 0.00 O ATOM 411 CB ALA A 27 30.649 -31.747 -13.679 1.00 0.00 C ATOM 0 H ALA A 27 32.961 -32.568 -12.871 1.00 0.00 H new ATOM 0 HA ALA A 27 31.474 -30.000 -12.789 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.625 -31.381 -13.602 1.00 0.00 H new ATOM 0 HB2 ALA A 27 31.044 -31.512 -14.667 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.661 -32.827 -13.530 1.00 0.00 H new ATOM 417 N TYR A 28 31.895 -31.193 -10.234 1.00 0.00 N ATOM 418 CA TYR A 28 31.540 -31.403 -8.840 1.00 0.00 C ATOM 419 C TYR A 28 32.037 -30.249 -7.968 1.00 0.00 C ATOM 420 O TYR A 28 31.261 -29.649 -7.226 1.00 0.00 O ATOM 421 CB TYR A 28 32.250 -32.690 -8.415 1.00 0.00 C ATOM 422 CG TYR A 28 31.590 -33.403 -7.233 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.410 -34.095 -7.417 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.173 -33.355 -5.984 1.00 0.00 C ATOM 425 CE1 TYR A 28 29.788 -34.767 -6.305 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.552 -34.026 -4.872 1.00 0.00 C ATOM 427 CZ TYR A 28 30.390 -34.699 -5.088 1.00 0.00 C ATOM 428 OH TYR A 28 29.803 -35.332 -4.037 1.00 0.00 O ATOM 0 H TYR A 28 32.871 -30.941 -10.393 1.00 0.00 H new ATOM 0 HA TYR A 28 30.458 -31.464 -8.724 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.284 -33.372 -9.265 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.282 -32.455 -8.154 1.00 0.00 H new ATOM 0 HD1 TYR A 28 29.953 -34.133 -8.395 1.00 0.00 H new ATOM 0 HD2 TYR A 28 33.096 -32.814 -5.840 1.00 0.00 H new ATOM 0 HE1 TYR A 28 28.865 -35.312 -6.435 1.00 0.00 H new ATOM 0 HE2 TYR A 28 31.998 -33.996 -3.889 1.00 0.00 H new ATOM 0 HH TYR A 28 30.345 -35.199 -3.231 1.00 0.00 H new ATOM 438 N CYS A 29 33.327 -29.972 -8.087 1.00 0.00 N ATOM 439 CA CYS A 29 33.936 -28.900 -7.319 1.00 0.00 C ATOM 440 C CYS A 29 34.259 -27.748 -8.274 1.00 0.00 C ATOM 441 O CYS A 29 34.463 -26.615 -7.839 1.00 0.00 O ATOM 442 CB CYS A 29 35.177 -29.379 -6.564 1.00 0.00 C ATOM 443 SG CYS A 29 36.470 -29.900 -7.750 1.00 0.00 S ATOM 0 H CYS A 29 33.967 -30.472 -8.704 1.00 0.00 H new ATOM 0 HA CYS A 29 33.238 -28.554 -6.556 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.557 -28.580 -5.928 1.00 0.00 H new ATOM 0 HB3 CYS A 29 34.916 -30.211 -5.910 1.00 0.00 H new ATOM 0 HG CYS A 29 35.963 -30.740 -8.603 1.00 0.00 H new ATOM 448 N LYS A 30 34.296 -28.077 -9.556 1.00 0.00 N ATOM 449 CA LYS A 30 34.590 -27.085 -10.575 1.00 0.00 C ATOM 450 C LYS A 30 36.104 -27.002 -10.779 1.00 0.00 C ATOM 451 O LYS A 30 36.615 -25.994 -11.262 1.00 0.00 O ATOM 452 CB LYS A 30 33.943 -25.744 -10.220 1.00 0.00 C ATOM 453 CG LYS A 30 32.558 -25.949 -9.603 1.00 0.00 C ATOM 454 CD LYS A 30 31.512 -25.080 -10.303 1.00 0.00 C ATOM 455 CE LYS A 30 30.407 -25.941 -10.919 1.00 0.00 C ATOM 456 NZ LYS A 30 29.188 -25.134 -11.146 1.00 0.00 N ATOM 0 H LYS A 30 34.127 -29.018 -9.913 1.00 0.00 H new ATOM 0 HA LYS A 30 34.155 -27.380 -11.530 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.580 -25.203 -9.520 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.858 -25.129 -11.116 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.274 -26.999 -9.679 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.589 -25.703 -8.542 1.00 0.00 H new ATOM 0 HD2 LYS A 30 31.077 -24.381 -9.588 1.00 0.00 H new ATOM 0 HD3 LYS A 30 31.990 -24.485 -11.081 1.00 0.00 H new ATOM 0 HE2 LYS A 30 30.751 -26.364 -11.863 1.00 0.00 H new ATOM 0 HE3 LYS A 30 30.179 -26.778 -10.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 28.448 -25.733 -11.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 28.852 -24.751 -10.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 29.406 -24.350 -11.794 1.00 0.00 H new ATOM 470 N GLU A 31 36.780 -28.077 -10.400 1.00 0.00 N ATOM 471 CA GLU A 31 38.225 -28.140 -10.535 1.00 0.00 C ATOM 472 C GLU A 31 38.607 -28.666 -11.920 1.00 0.00 C ATOM 473 O GLU A 31 38.200 -29.760 -12.305 1.00 0.00 O ATOM 474 CB GLU A 31 38.842 -29.002 -9.431 1.00 0.00 C ATOM 475 CG GLU A 31 40.365 -29.062 -9.570 1.00 0.00 C ATOM 476 CD GLU A 31 41.044 -28.936 -8.205 1.00 0.00 C ATOM 477 OE1 GLU A 31 41.238 -27.780 -7.771 1.00 0.00 O ATOM 478 OE2 GLU A 31 41.355 -29.999 -7.625 1.00 0.00 O ATOM 0 H GLU A 31 36.353 -28.912 -9.999 1.00 0.00 H new ATOM 0 HA GLU A 31 38.624 -27.131 -10.429 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.578 -28.594 -8.455 1.00 0.00 H new ATOM 0 HB3 GLU A 31 38.429 -30.010 -9.477 1.00 0.00 H new ATOM 0 HG2 GLU A 31 40.654 -30.002 -10.039 1.00 0.00 H new ATOM 0 HG3 GLU A 31 40.706 -28.261 -10.225 1.00 0.00 H new ATOM 485 N LYS A 32 39.384 -27.861 -12.630 1.00 0.00 N ATOM 486 CA LYS A 32 39.824 -28.231 -13.963 1.00 0.00 C ATOM 487 C LYS A 32 41.090 -29.085 -13.858 1.00 0.00 C ATOM 488 O LYS A 32 42.094 -28.648 -13.300 1.00 0.00 O ATOM 489 CB LYS A 32 39.994 -26.986 -14.836 1.00 0.00 C ATOM 490 CG LYS A 32 41.172 -26.135 -14.356 1.00 0.00 C ATOM 491 CD LYS A 32 40.760 -24.671 -14.192 1.00 0.00 C ATOM 492 CE LYS A 32 40.537 -24.327 -12.718 1.00 0.00 C ATOM 493 NZ LYS A 32 40.482 -22.860 -12.532 1.00 0.00 N ATOM 0 H LYS A 32 39.720 -26.954 -12.306 1.00 0.00 H new ATOM 0 HA LYS A 32 39.068 -28.839 -14.459 1.00 0.00 H new ATOM 0 HB2 LYS A 32 40.154 -27.283 -15.872 1.00 0.00 H new ATOM 0 HB3 LYS A 32 39.079 -26.393 -14.812 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.541 -26.521 -13.406 1.00 0.00 H new ATOM 0 HG3 LYS A 32 41.993 -26.208 -15.070 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.532 -24.023 -14.608 1.00 0.00 H new ATOM 0 HD3 LYS A 32 39.847 -24.481 -14.756 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.608 -24.779 -12.369 1.00 0.00 H new ATOM 0 HE3 LYS A 32 41.342 -24.746 -12.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 40.330 -22.643 -11.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 41.378 -22.436 -12.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 39.699 -22.468 -13.093 1.00 0.00 H new ATOM 507 N GLY A 33 40.999 -30.290 -14.405 1.00 0.00 N ATOM 508 CA GLY A 33 42.124 -31.209 -14.379 1.00 0.00 C ATOM 509 C GLY A 33 41.659 -32.636 -14.081 1.00 0.00 C ATOM 510 O GLY A 33 42.106 -33.584 -14.724 1.00 0.00 O ATOM 0 H GLY A 33 40.164 -30.650 -14.868 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.641 -31.184 -15.338 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.841 -30.891 -13.622 1.00 0.00 H new ATOM 514 N HIS A 34 40.767 -32.741 -13.107 1.00 0.00 N ATOM 515 CA HIS A 34 40.237 -34.037 -12.716 1.00 0.00 C ATOM 516 C HIS A 34 38.735 -34.086 -13.007 1.00 0.00 C ATOM 517 O HIS A 34 38.079 -33.048 -13.076 1.00 0.00 O ATOM 518 CB HIS A 34 40.568 -34.340 -11.253 1.00 0.00 C ATOM 519 CG HIS A 34 39.777 -33.520 -10.262 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.338 -32.494 -9.520 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.464 -33.582 -9.900 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.396 -31.971 -8.749 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.235 -32.647 -8.985 1.00 0.00 N ATOM 0 H HIS A 34 40.398 -31.951 -12.577 1.00 0.00 H new ATOM 0 HA HIS A 34 40.712 -34.821 -13.305 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.386 -35.397 -11.061 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.631 -34.165 -11.088 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.311 -32.192 -9.560 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.733 -34.275 -10.291 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.525 -31.153 -8.056 1.00 0.00 H new ATOM 531 N TRP A 35 38.236 -35.302 -13.170 1.00 0.00 N ATOM 532 CA TRP A 35 36.825 -35.500 -13.453 1.00 0.00 C ATOM 533 C TRP A 35 36.091 -35.643 -12.118 1.00 0.00 C ATOM 534 O TRP A 35 36.699 -35.989 -11.106 1.00 0.00 O ATOM 535 CB TRP A 35 36.614 -36.697 -14.382 1.00 0.00 C ATOM 536 CG TRP A 35 36.542 -36.328 -15.866 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.268 -35.417 -16.525 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.660 -36.905 -16.853 1.00 0.00 C ATOM 539 NE1 TRP A 35 36.922 -35.363 -17.861 1.00 0.00 N ATOM 540 CE2 TRP A 35 35.912 -36.297 -18.065 1.00 0.00 C ATOM 541 CE3 TRP A 35 34.683 -37.906 -16.725 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.228 -36.622 -19.243 1.00 0.00 C ATOM 543 CZ3 TRP A 35 34.008 -38.221 -17.910 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.249 -37.618 -19.139 1.00 0.00 C ATOM 0 H TRP A 35 38.784 -36.160 -13.111 1.00 0.00 H new ATOM 0 HA TRP A 35 36.415 -34.642 -13.986 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.428 -37.407 -14.234 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.692 -37.205 -14.099 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.029 -34.801 -16.069 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.331 -34.751 -18.567 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.469 -38.394 -15.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.444 -36.131 -20.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.247 -38.986 -17.866 1.00 0.00 H new ATOM 0 HH2 TRP A 35 33.684 -37.916 -20.010 1.00 0.00 H new ATOM 555 N ALA A 36 34.796 -35.369 -12.159 1.00 0.00 N ATOM 556 CA ALA A 36 33.973 -35.462 -10.966 1.00 0.00 C ATOM 557 C ALA A 36 34.027 -36.892 -10.424 1.00 0.00 C ATOM 558 O ALA A 36 33.987 -37.105 -9.214 1.00 0.00 O ATOM 559 CB ALA A 36 32.546 -35.016 -11.292 1.00 0.00 C ATOM 0 H ALA A 36 34.296 -35.082 -13.001 1.00 0.00 H new ATOM 0 HA ALA A 36 34.351 -34.799 -10.188 1.00 0.00 H new ATOM 0 HB1 ALA A 36 31.929 -35.086 -10.396 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.559 -33.984 -11.644 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.132 -35.659 -12.069 1.00 0.00 H new ATOM 565 N LYS A 37 34.118 -37.837 -11.348 1.00 0.00 N ATOM 566 CA LYS A 37 34.178 -39.242 -10.980 1.00 0.00 C ATOM 567 C LYS A 37 35.487 -39.512 -10.233 1.00 0.00 C ATOM 568 O LYS A 37 35.664 -40.583 -9.654 1.00 0.00 O ATOM 569 CB LYS A 37 33.978 -40.128 -12.211 1.00 0.00 C ATOM 570 CG LYS A 37 32.491 -40.389 -12.463 1.00 0.00 C ATOM 571 CD LYS A 37 32.012 -39.662 -13.720 1.00 0.00 C ATOM 572 CE LYS A 37 30.824 -38.750 -13.407 1.00 0.00 C ATOM 573 NZ LYS A 37 29.551 -39.491 -13.549 1.00 0.00 N ATOM 0 H LYS A 37 34.152 -37.657 -12.352 1.00 0.00 H new ATOM 0 HA LYS A 37 33.364 -39.494 -10.300 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.420 -39.648 -13.084 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.498 -41.075 -12.070 1.00 0.00 H new ATOM 0 HG2 LYS A 37 32.319 -41.460 -12.570 1.00 0.00 H new ATOM 0 HG3 LYS A 37 31.909 -40.058 -11.603 1.00 0.00 H new ATOM 0 HD2 LYS A 37 32.828 -39.072 -14.136 1.00 0.00 H new ATOM 0 HD3 LYS A 37 31.726 -40.390 -14.479 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.914 -38.361 -12.393 1.00 0.00 H new ATOM 0 HE3 LYS A 37 30.829 -37.892 -14.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 28.755 -38.858 -13.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 29.460 -39.841 -14.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 29.542 -40.295 -12.890 1.00 0.00 H new ATOM 587 N ASP A 38 36.368 -38.524 -10.271 1.00 0.00 N ATOM 588 CA ASP A 38 37.654 -38.643 -9.606 1.00 0.00 C ATOM 589 C ASP A 38 37.896 -37.399 -8.749 1.00 0.00 C ATOM 590 O ASP A 38 39.042 -37.022 -8.503 1.00 0.00 O ATOM 591 CB ASP A 38 38.793 -38.745 -10.622 1.00 0.00 C ATOM 592 CG ASP A 38 39.904 -39.729 -10.249 1.00 0.00 C ATOM 593 OD1 ASP A 38 41.080 -39.309 -10.319 1.00 0.00 O ATOM 594 OD2 ASP A 38 39.554 -40.878 -9.904 1.00 0.00 O ATOM 0 H ASP A 38 36.217 -37.637 -10.752 1.00 0.00 H new ATOM 0 HA ASP A 38 37.635 -39.545 -8.994 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.376 -39.039 -11.585 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.233 -37.756 -10.753 1.00 0.00 H new ATOM 599 N CYS A 39 36.799 -36.794 -8.316 1.00 0.00 N ATOM 600 CA CYS A 39 36.878 -35.600 -7.492 1.00 0.00 C ATOM 601 C CYS A 39 37.441 -35.997 -6.126 1.00 0.00 C ATOM 602 O CYS A 39 36.955 -36.937 -5.499 1.00 0.00 O ATOM 603 CB CYS A 39 35.521 -34.905 -7.370 1.00 0.00 C ATOM 604 SG CYS A 39 35.713 -33.300 -6.514 1.00 0.00 S ATOM 0 H CYS A 39 35.851 -37.109 -8.521 1.00 0.00 H new ATOM 0 HA CYS A 39 37.542 -34.874 -7.961 1.00 0.00 H new ATOM 0 HB2 CYS A 39 35.093 -34.749 -8.360 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.827 -35.539 -6.819 1.00 0.00 H new ATOM 0 HG CYS A 39 35.962 -32.370 -7.387 1.00 0.00 H new ATOM 609 N PRO A 40 38.485 -35.240 -5.692 1.00 0.00 N ATOM 610 CA PRO A 40 39.119 -35.503 -4.411 1.00 0.00 C ATOM 611 C PRO A 40 38.241 -35.017 -3.255 1.00 0.00 C ATOM 612 O PRO A 40 38.617 -35.143 -2.091 1.00 0.00 O ATOM 613 CB PRO A 40 40.458 -34.788 -4.481 1.00 0.00 C ATOM 614 CG PRO A 40 40.330 -33.772 -5.605 1.00 0.00 C ATOM 615 CD PRO A 40 39.086 -34.119 -6.407 1.00 0.00 C ATOM 0 HA PRO A 40 39.260 -36.567 -4.222 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.689 -34.297 -3.535 1.00 0.00 H new ATOM 0 HB3 PRO A 40 41.266 -35.491 -4.681 1.00 0.00 H new ATOM 0 HG2 PRO A 40 40.254 -32.763 -5.201 1.00 0.00 H new ATOM 0 HG3 PRO A 40 41.214 -33.794 -6.242 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.402 -33.272 -6.463 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.339 -34.392 -7.431 1.00 0.00 H new