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= -2.76! 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= -0.575 USER MOD Single : A 25 GLN : amide:sc= -0.273 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 33.836 -27.634 -18.936 1.00 0.00 N ATOM 333 CA ASP A 22 34.780 -28.131 -19.922 1.00 0.00 C ATOM 334 C ASP A 22 34.798 -29.661 -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 36.197 -27.633 -19.629 1.00 0.00 C ATOM 337 CG ASP A 22 36.960 -27.102 -20.844 1.00 0.00 C ATOM 338 OD1 ASP A 22 36.567 -27.479 -21.970 1.00 0.00 O ATOM 339 OD2 ASP A 22 37.919 -26.333 -20.619 1.00 0.00 O ATOM 0 HA ASP A 22 34.466 -27.769 -20.901 1.00 0.00 H new ATOM 0 HB2 ASP A 22 36.141 -26.843 -18.880 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.769 -28.449 -19.188 1.00 0.00 H new ATOM 344 N ARG A 23 35.235 -30.248 -20.983 1.00 0.00 N ATOM 345 CA ARG A 23 35.306 -31.695 -21.083 1.00 0.00 C ATOM 346 C ARG A 23 36.370 -32.242 -20.128 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 35.640 -32.133 -22.511 1.00 0.00 C ATOM 349 CG ARG A 23 34.378 -32.196 -23.374 1.00 0.00 C ATOM 350 CD ARG A 23 33.415 -33.268 -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 -22.771 1.00 0.00 N ATOM 354 NH2 ARG A 23 32.472 -36.369 -24.664 1.00 0.00 N ATOM 0 H ARG A 23 35.543 -29.747 -21.816 1.00 0.00 H new ATOM 0 HA ARG A 23 34.329 -32.094 -20.811 1.00 0.00 H new ATOM 0 HB2 ARG A 23 36.352 -31.436 -22.952 1.00 0.00 H new ATOM 0 HB3 ARG A 23 36.121 -33.111 -22.492 1.00 0.00 H new ATOM 0 HG2 ARG A 23 33.882 -31.225 -23.371 1.00 0.00 H new ATOM 0 HG3 ARG A 23 34.650 -32.412 -24.407 1.00 0.00 H new ATOM 0 HD2 ARG A 23 33.745 -33.627 -21.884 1.00 0.00 H new ATOM 0 HD3 ARG A 23 32.422 -32.841 -22.721 1.00 0.00 H new ATOM 0 HE ARG A 23 34.033 -34.415 -24.577 1.00 0.00 H new ATOM 0 HH11 ARG A 23 31.528 -34.655 -22.076 1.00 0.00 H new ATOM 0 HH12 ARG A 23 30.859 -36.157 -22.720 1.00 0.00 H new ATOM 0 HH21 ARG A 23 33.168 -36.359 -25.410 1.00 0.00 H new ATOM 0 HH22 ARG A 23 31.789 -37.125 -24.613 1.00 0.00 H new ATOM 368 N ASP A 24 37.120 -31.321 -19.540 1.00 0.00 N ATOM 369 CA ASP A 24 38.169 -31.696 -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 38.980 -30.684 -16.587 1.00 0.00 O ATOM 372 CB ASP A 24 39.554 -31.395 -19.188 1.00 0.00 C ATOM 373 CG ASP A 24 40.405 -32.628 -19.499 1.00 0.00 C ATOM 374 OD1 ASP A 24 39.799 -33.665 -19.840 1.00 0.00 O ATOM 375 OD2 ASP A 24 41.644 -32.503 -19.389 1.00 0.00 O ATOM 0 H ASP A 24 37.022 -30.317 -19.691 1.00 0.00 H new ATOM 0 HA ASP A 24 38.082 -32.765 -18.415 1.00 0.00 H new ATOM 0 HB2 ASP A 24 39.430 -30.817 -20.104 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.097 -30.765 -18.484 1.00 0.00 H new ATOM 380 N GLN A 25 36.784 -30.453 -17.077 1.00 0.00 N ATOM 381 CA GLN A 25 36.487 -29.672 -15.888 1.00 0.00 C ATOM 382 C GLN A 25 35.567 -30.460 -14.952 1.00 0.00 C ATOM 383 O GLN A 25 34.470 -30.857 -15.343 1.00 0.00 O ATOM 384 CB GLN A 25 35.868 -28.324 -16.257 1.00 0.00 C ATOM 385 CG GLN A 25 36.319 -27.229 -15.289 1.00 0.00 C ATOM 386 CD GLN A 25 35.144 -26.716 -14.454 1.00 0.00 C ATOM 387 OE1 GLN A 25 34.272 -27.462 -14.039 1.00 0.00 O ATOM 388 NE2 GLN A 25 35.170 -25.406 -14.230 1.00 0.00 N ATOM 0 H GLN A 25 35.983 -30.626 -17.685 1.00 0.00 H new ATOM 0 HA GLN A 25 37.422 -29.473 -15.365 1.00 0.00 H new ATOM 0 HB2 GLN A 25 36.154 -28.055 -17.274 1.00 0.00 H new ATOM 0 HB3 GLN A 25 34.781 -28.403 -16.241 1.00 0.00 H new ATOM 0 HG2 GLN A 25 37.095 -27.618 -14.630 1.00 0.00 H new ATOM 0 HG3 GLN A 25 36.760 -26.404 -15.848 1.00 0.00 H new ATOM 0 HE21 GLN A 25 35.930 -24.839 -14.607 1.00 0.00 H new ATOM 0 HE22 GLN A 25 34.430 -24.968 -13.681 1.00 0.00 H new ATOM 397 N CYS A 26 36.048 -30.663 -13.735 1.00 0.00 N ATOM 398 CA CYS A 26 35.283 -31.396 -12.741 1.00 0.00 C ATOM 399 C CYS A 26 33.908 -30.737 -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 -31.461 -11.398 1.00 0.00 C ATOM 402 SG CYS A 26 34.958 -32.283 -10.149 1.00 0.00 S ATOM 0 H CYS A 26 36.958 -30.333 -13.414 1.00 0.00 H new ATOM 0 HA CYS A 26 35.161 -32.430 -13.064 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.951 -32.007 -11.511 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.270 -30.455 -11.065 1.00 0.00 H new ATOM 0 HG CYS A 26 35.704 -32.966 -9.332 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 30.992 -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 30.648 -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 31.475 -30.000 -12.789 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.624 -31.381 -13.601 1.00 0.00 H new ATOM 0 HB2 ALA A 27 31.043 -31.513 -14.668 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.660 -32.827 -13.530 1.00 0.00 H new ATOM 417 N TYR A 28 31.894 -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 -30.248 -7.968 1.00 0.00 C ATOM 420 O TYR A 28 31.261 -29.648 -7.225 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 31.589 -33.403 -7.233 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.409 -34.096 -7.417 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.173 -33.354 -5.984 1.00 0.00 C ATOM 425 CE1 TYR A 28 29.787 -34.767 -6.305 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.552 -34.025 -4.871 1.00 0.00 C ATOM 427 CZ TYR A 28 30.390 -34.699 -5.087 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 32.869 -30.941 -10.393 1.00 0.00 H new ATOM 0 HA TYR A 28 30.458 -31.464 -8.723 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 29.952 -34.135 -8.395 1.00 0.00 H new ATOM 0 HD2 TYR A 28 33.096 -32.812 -5.841 1.00 0.00 H new ATOM 0 HE1 TYR A 28 28.863 -35.312 -6.435 1.00 0.00 H new ATOM 0 HE2 TYR A 28 31.998 -33.994 -3.888 1.00 0.00 H new ATOM 0 HH TYR A 28 30.344 -35.199 -3.231 1.00 0.00 H new ATOM 438 N CYS A 29 33.327 -29.971 -8.087 1.00 0.00 N ATOM 439 CA CYS A 29 33.937 -28.900 -7.319 1.00 0.00 C ATOM 440 C CYS A 29 34.259 -27.748 -8.273 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 -29.380 -6.564 1.00 0.00 C ATOM 443 SG CYS A 29 36.469 -29.901 -7.751 1.00 0.00 S ATOM 0 H CYS A 29 33.967 -30.471 -8.705 1.00 0.00 H new ATOM 0 HA CYS A 29 33.240 -28.554 -6.556 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.557 -28.581 -5.927 1.00 0.00 H new ATOM 0 HB3 CYS A 29 34.915 -30.212 -5.910 1.00 0.00 H new ATOM 0 HG CYS A 29 35.961 -30.741 -8.604 1.00 0.00 H new ATOM 448 N LYS A 30 34.296 -28.078 -9.556 1.00 0.00 N ATOM 449 CA LYS A 30 34.591 -27.085 -10.576 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 -11.263 1.00 0.00 O ATOM 452 CB LYS A 30 33.944 -25.744 -10.221 1.00 0.00 C ATOM 453 CG LYS A 30 32.559 -25.949 -9.604 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 -25.942 -10.918 1.00 0.00 C ATOM 456 NZ LYS A 30 29.188 -25.135 -11.145 1.00 0.00 N ATOM 0 H LYS A 30 34.127 -29.019 -9.913 1.00 0.00 H new ATOM 0 HA LYS A 30 34.157 -27.380 -11.531 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.581 -25.203 -9.521 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.859 -25.129 -11.117 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.275 -26.999 -9.680 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.590 -25.704 -8.542 1.00 0.00 H new ATOM 0 HD2 LYS A 30 31.078 -24.381 -9.588 1.00 0.00 H new ATOM 0 HD3 LYS A 30 31.989 -24.484 -11.081 1.00 0.00 H new ATOM 0 HE2 LYS A 30 30.751 -26.366 -11.861 1.00 0.00 H new ATOM 0 HE3 LYS A 30 30.179 -26.778 -10.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 28.448 -25.734 -11.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 28.852 -24.751 -10.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 29.406 -24.352 -11.793 1.00 0.00 H new ATOM 470 N GLU A 31 36.779 -28.078 -10.399 1.00 0.00 N ATOM 471 CA GLU A 31 38.224 -28.139 -10.534 1.00 0.00 C ATOM 472 C GLU A 31 38.606 -28.665 -11.919 1.00 0.00 C ATOM 473 O GLU A 31 38.199 -29.760 -12.306 1.00 0.00 O ATOM 474 CB GLU A 31 38.841 -29.001 -9.432 1.00 0.00 C ATOM 475 CG GLU A 31 40.364 -29.061 -9.569 1.00 0.00 C ATOM 476 CD GLU A 31 41.044 -28.936 -8.204 1.00 0.00 C ATOM 477 OE1 GLU A 31 41.237 -27.779 -7.771 1.00 0.00 O ATOM 478 OE2 GLU A 31 41.355 -29.998 -7.625 1.00 0.00 O ATOM 0 H GLU A 31 36.352 -28.913 -9.998 1.00 0.00 H new ATOM 0 HA GLU A 31 38.622 -27.130 -10.427 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.576 -28.594 -8.456 1.00 0.00 H new ATOM 0 HB3 GLU A 31 38.428 -30.009 -9.480 1.00 0.00 H new ATOM 0 HG2 GLU A 31 40.653 -30.001 -10.038 1.00 0.00 H new ATOM 0 HG3 GLU A 31 40.705 -28.259 -10.224 1.00 0.00 H new ATOM 485 N LYS A 32 39.383 -27.860 -12.630 1.00 0.00 N ATOM 486 CA LYS A 32 39.825 -28.231 -13.963 1.00 0.00 C ATOM 487 C LYS A 32 41.090 -29.086 -13.859 1.00 0.00 C ATOM 488 O LYS A 32 42.094 -28.648 -13.299 1.00 0.00 O ATOM 489 CB LYS A 32 39.994 -26.987 -14.837 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 -24.672 -14.193 1.00 0.00 C ATOM 492 CE LYS A 32 40.537 -24.326 -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 39.718 -26.952 -12.307 1.00 0.00 H new ATOM 0 HA LYS A 32 39.069 -28.840 -14.458 1.00 0.00 H new ATOM 0 HB2 LYS A 32 40.155 -27.285 -15.873 1.00 0.00 H new ATOM 0 HB3 LYS A 32 39.079 -26.395 -14.814 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.540 -26.521 -13.405 1.00 0.00 H new ATOM 0 HG3 LYS A 32 41.993 -26.208 -15.069 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.532 -24.025 -14.609 1.00 0.00 H new ATOM 0 HD3 LYS A 32 39.847 -24.483 -14.757 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.609 -24.778 -12.369 1.00 0.00 H new ATOM 0 HE3 LYS A 32 41.342 -24.745 -12.114 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 -30.289 -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 -32.635 -14.081 1.00 0.00 C ATOM 510 O GLY A 33 42.106 -33.585 -14.723 1.00 0.00 O ATOM 0 H GLY A 33 40.164 -30.648 -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 -32.742 -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 38.736 -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 40.567 -34.340 -11.253 1.00 0.00 C ATOM 519 CG HIS A 34 39.777 -33.519 -10.262 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.338 -32.494 -9.521 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.463 -33.582 -9.900 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.397 -31.971 -8.750 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 -31.953 -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 40.383 -35.397 -11.061 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.630 -34.166 -11.088 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.312 -32.192 -9.562 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.732 -34.275 -10.291 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.526 -31.153 -8.057 1.00 0.00 H new ATOM 531 N TRP A 35 38.237 -35.302 -13.171 1.00 0.00 N ATOM 532 CA TRP A 35 36.826 -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 36.698 -35.989 -11.106 1.00 0.00 O ATOM 535 CB TRP A 35 36.614 -36.698 -14.382 1.00 0.00 C ATOM 536 CG TRP A 35 36.542 -36.329 -15.865 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.269 -35.416 -16.525 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.661 -36.905 -16.852 1.00 0.00 C ATOM 539 NE1 TRP A 35 36.922 -35.364 -17.860 1.00 0.00 N ATOM 540 CE2 TRP A 35 35.913 -36.297 -18.065 1.00 0.00 C ATOM 541 CE3 TRP A 35 34.683 -37.908 -16.725 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.228 -36.623 -19.242 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 34.250 -37.619 -19.139 1.00 0.00 C ATOM 0 H TRP A 35 38.785 -36.160 -13.114 1.00 0.00 H new ATOM 0 HA TRP A 35 36.417 -34.642 -13.986 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.427 -37.408 -14.234 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.692 -37.206 -14.099 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.030 -34.799 -16.070 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.331 -34.753 -18.567 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.470 -38.398 -15.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.443 -36.132 -20.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.245 -38.984 -17.867 1.00 0.00 H new ATOM 0 HH2 TRP A 35 33.686 -37.918 -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 -10.965 1.00 0.00 C ATOM 557 C ALA A 36 34.027 -36.892 -10.425 1.00 0.00 C ATOM 558 O ALA A 36 33.986 -37.104 -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 -13.000 1.00 0.00 H new ATOM 0 HA ALA A 36 34.351 -34.800 -10.186 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 -33.985 -11.644 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.133 -35.660 -12.069 1.00 0.00 H new ATOM 565 N LYS A 37 34.118 -37.837 -11.349 1.00 0.00 N ATOM 566 CA LYS A 37 34.179 -39.242 -10.980 1.00 0.00 C ATOM 567 C LYS A 37 35.486 -39.513 -10.233 1.00 0.00 C ATOM 568 O LYS A 37 35.665 -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 32.492 -40.389 -12.462 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 -13.406 1.00 0.00 C ATOM 573 NZ LYS A 37 29.551 -39.490 -13.551 1.00 0.00 N ATOM 0 H LYS A 37 34.151 -37.658 -12.353 1.00 0.00 H new ATOM 0 HA LYS A 37 33.366 -39.493 -10.299 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.419 -39.648 -13.085 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.499 -41.075 -12.071 1.00 0.00 H new ATOM 0 HG2 LYS A 37 32.320 -41.460 -12.569 1.00 0.00 H new ATOM 0 HG3 LYS A 37 31.911 -40.057 -11.602 1.00 0.00 H new ATOM 0 HD2 LYS A 37 32.828 -39.072 -14.137 1.00 0.00 H new ATOM 0 HD3 LYS A 37 31.725 -40.390 -14.478 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.913 -38.363 -12.391 1.00 0.00 H new ATOM 0 HE3 LYS A 37 30.830 -37.891 -14.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 28.755 -38.857 -13.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 29.461 -39.838 -14.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 29.541 -40.296 -12.894 1.00 0.00 H new ATOM 587 N ASP A 38 36.368 -38.525 -10.271 1.00 0.00 N ATOM 588 CA ASP A 38 37.654 -38.643 -9.605 1.00 0.00 C ATOM 589 C ASP A 38 37.896 -37.399 -8.748 1.00 0.00 C ATOM 590 O ASP A 38 39.042 -37.023 -8.504 1.00 0.00 O ATOM 591 CB ASP A 38 38.793 -38.746 -10.622 1.00 0.00 C ATOM 592 CG ASP A 38 39.905 -39.729 -10.249 1.00 0.00 C ATOM 593 OD1 ASP A 38 41.080 -39.310 -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 -37.639 -10.753 1.00 0.00 H new ATOM 0 HA ASP A 38 37.635 -39.544 -8.992 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.375 -39.041 -11.584 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.232 -37.757 -10.755 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 -35.996 -6.126 1.00 0.00 C ATOM 602 O CYS A 39 36.955 -36.937 -5.498 1.00 0.00 O ATOM 603 CB CYS A 39 35.520 -34.906 -7.371 1.00 0.00 C ATOM 604 SG CYS A 39 35.713 -33.300 -6.515 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 35.092 -34.751 -8.361 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.826 -35.540 -6.820 1.00 0.00 H new ATOM 0 HG CYS A 39 35.961 -32.370 -7.389 1.00 0.00 H new ATOM 609 N PRO A 40 38.485 -35.239 -5.693 1.00 0.00 N ATOM 610 CA PRO A 40 39.118 -35.502 -4.412 1.00 0.00 C ATOM 611 C PRO A 40 38.242 -35.015 -3.256 1.00 0.00 C ATOM 612 O PRO A 40 38.618 -35.142 -2.092 1.00 0.00 O ATOM 613 CB PRO A 40 40.458 -34.787 -4.483 1.00 0.00 C ATOM 614 CG PRO A 40 40.331 -33.771 -5.606 1.00 0.00 C ATOM 615 CD PRO A 40 39.086 -34.118 -6.408 1.00 0.00 C ATOM 0 HA PRO A 40 39.257 -36.566 -4.222 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.689 -34.297 -3.537 1.00 0.00 H new ATOM 0 HB3 PRO A 40 41.266 -35.491 -4.683 1.00 0.00 H new ATOM 0 HG2 PRO A 40 40.256 -32.762 -5.201 1.00 0.00 H new ATOM 0 HG3 PRO A 40 41.215 -33.794 -6.244 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.402 -33.271 -6.463 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.338 -34.391 -7.433 1.00 0.00 H new