USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=7 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 168:sc= -2.42! USER MOD Set 1.2: A 29 CYS SG : rot -53:sc= -5.44! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -5.9! C(o=-15!,f=-15!) USER MOD Set 1.4: A 39 CYS SG : rot -140:sc= -0.829 USER MOD Single : A 25 GLN : amide:sc= -0.0171 X(o=-0.017,f=-0.0012) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0225) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.00844) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 34.007 -27.770 -19.154 1.00 0.00 N ATOM 333 CA ASP A 22 35.040 -28.244 -20.059 1.00 0.00 C ATOM 334 C ASP A 22 35.084 -29.773 -20.022 1.00 0.00 C ATOM 335 O ASP A 22 34.622 -30.387 -19.062 1.00 0.00 O ATOM 336 CB ASP A 22 36.418 -27.722 -19.645 1.00 0.00 C ATOM 337 CG ASP A 22 37.482 -27.765 -20.743 1.00 0.00 C ATOM 338 OD1 ASP A 22 37.091 -28.017 -21.904 1.00 0.00 O ATOM 339 OD2 ASP A 22 38.663 -27.545 -20.397 1.00 0.00 O ATOM 0 HA ASP A 22 34.802 -27.882 -21.059 1.00 0.00 H new ATOM 0 HB2 ASP A 22 36.312 -26.693 -19.303 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.771 -28.306 -18.795 1.00 0.00 H new ATOM 344 N ARG A 23 35.641 -30.344 -21.079 1.00 0.00 N ATOM 345 CA ARG A 23 35.750 -31.789 -21.180 1.00 0.00 C ATOM 346 C ARG A 23 36.717 -32.323 -20.119 1.00 0.00 C ATOM 347 O ARG A 23 36.836 -33.533 -19.938 1.00 0.00 O ATOM 348 CB ARG A 23 36.242 -32.209 -22.566 1.00 0.00 C ATOM 349 CG ARG A 23 35.068 -32.395 -23.530 1.00 0.00 C ATOM 350 CD ARG A 23 34.149 -33.525 -23.062 1.00 0.00 C ATOM 351 NE ARG A 23 34.251 -34.677 -23.985 1.00 0.00 N ATOM 352 CZ ARG A 23 33.420 -35.728 -23.970 1.00 0.00 C ATOM 353 NH1 ARG A 23 32.419 -35.778 -23.081 1.00 0.00 N ATOM 354 NH2 ARG A 23 33.589 -36.728 -24.846 1.00 0.00 N ATOM 0 H ARG A 23 36.022 -29.831 -21.874 1.00 0.00 H new ATOM 0 HA ARG A 23 34.757 -32.209 -21.017 1.00 0.00 H new ATOM 0 HB2 ARG A 23 36.924 -31.454 -22.958 1.00 0.00 H new ATOM 0 HB3 ARG A 23 36.806 -33.139 -22.490 1.00 0.00 H new ATOM 0 HG2 ARG A 23 34.501 -31.467 -23.602 1.00 0.00 H new ATOM 0 HG3 ARG A 23 35.444 -32.617 -24.529 1.00 0.00 H new ATOM 0 HD2 ARG A 23 34.422 -33.832 -22.053 1.00 0.00 H new ATOM 0 HD3 ARG A 23 33.118 -33.173 -23.020 1.00 0.00 H new ATOM 0 HE ARG A 23 35.001 -34.671 -24.676 1.00 0.00 H new ATOM 0 HH11 ARG A 23 32.289 -35.016 -22.416 1.00 0.00 H new ATOM 0 HH12 ARG A 23 31.786 -36.578 -23.070 1.00 0.00 H new ATOM 0 HH21 ARG A 23 34.350 -36.689 -25.524 1.00 0.00 H new ATOM 0 HH22 ARG A 23 32.957 -37.528 -24.835 1.00 0.00 H new ATOM 368 N ASP A 24 37.382 -31.394 -19.449 1.00 0.00 N ATOM 369 CA ASP A 24 38.334 -31.755 -18.413 1.00 0.00 C ATOM 370 C ASP A 24 38.067 -30.913 -17.164 1.00 0.00 C ATOM 371 O ASP A 24 38.960 -30.711 -16.344 1.00 0.00 O ATOM 372 CB ASP A 24 39.770 -31.485 -18.865 1.00 0.00 C ATOM 373 CG ASP A 24 40.704 -32.695 -18.807 1.00 0.00 C ATOM 374 OD1 ASP A 24 41.877 -32.528 -19.207 1.00 0.00 O ATOM 375 OD2 ASP A 24 40.226 -33.761 -18.361 1.00 0.00 O ATOM 0 H ASP A 24 37.280 -30.391 -19.604 1.00 0.00 H new ATOM 0 HA ASP A 24 38.215 -32.818 -18.203 1.00 0.00 H new ATOM 0 HB2 ASP A 24 39.748 -31.110 -19.888 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.188 -30.692 -18.244 1.00 0.00 H new ATOM 380 N GLN A 25 36.831 -30.444 -17.058 1.00 0.00 N ATOM 381 CA GLN A 25 36.434 -29.629 -15.923 1.00 0.00 C ATOM 382 C GLN A 25 35.524 -30.427 -14.989 1.00 0.00 C ATOM 383 O GLN A 25 34.432 -30.836 -15.379 1.00 0.00 O ATOM 384 CB GLN A 25 35.750 -28.340 -16.386 1.00 0.00 C ATOM 385 CG GLN A 25 36.730 -27.164 -16.372 1.00 0.00 C ATOM 386 CD GLN A 25 36.231 -26.047 -15.453 1.00 0.00 C ATOM 387 OE1 GLN A 25 36.066 -26.220 -14.257 1.00 0.00 O ATOM 388 NE2 GLN A 25 36.002 -24.895 -16.077 1.00 0.00 N ATOM 0 H GLN A 25 36.092 -30.614 -17.740 1.00 0.00 H new ATOM 0 HA GLN A 25 37.331 -29.348 -15.371 1.00 0.00 H new ATOM 0 HB2 GLN A 25 35.353 -28.476 -17.392 1.00 0.00 H new ATOM 0 HB3 GLN A 25 34.903 -28.120 -15.736 1.00 0.00 H new ATOM 0 HG2 GLN A 25 37.709 -27.506 -16.037 1.00 0.00 H new ATOM 0 HG3 GLN A 25 36.856 -26.779 -17.384 1.00 0.00 H new ATOM 0 HE21 GLN A 25 36.161 -24.819 -17.082 1.00 0.00 H new ATOM 0 HE22 GLN A 25 35.667 -24.088 -15.551 1.00 0.00 H new ATOM 397 N CYS A 26 36.008 -30.624 -13.771 1.00 0.00 N ATOM 398 CA CYS A 26 35.251 -31.367 -12.776 1.00 0.00 C ATOM 399 C CYS A 26 33.879 -30.708 -12.627 1.00 0.00 C ATOM 400 O CYS A 26 33.783 -29.491 -12.476 1.00 0.00 O ATOM 401 CB CYS A 26 35.996 -31.445 -11.442 1.00 0.00 C ATOM 402 SG CYS A 26 34.992 -32.365 -10.219 1.00 0.00 S ATOM 0 H CYS A 26 36.914 -30.283 -13.450 1.00 0.00 H new ATOM 0 HA CYS A 26 35.123 -32.398 -13.106 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.958 -31.939 -11.581 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.204 -30.441 -11.073 1.00 0.00 H new ATOM 0 HG CYS A 26 35.724 -32.649 -9.182 1.00 0.00 H new ATOM 407 N ALA A 27 32.850 -31.541 -12.675 1.00 0.00 N ATOM 408 CA ALA A 27 31.486 -31.054 -12.546 1.00 0.00 C ATOM 409 C ALA A 27 30.991 -31.309 -11.120 1.00 0.00 C ATOM 410 O ALA A 27 29.809 -31.575 -10.909 1.00 0.00 O ATOM 411 CB ALA A 27 30.603 -31.726 -13.599 1.00 0.00 C ATOM 0 H ALA A 27 32.933 -32.550 -12.801 1.00 0.00 H new ATOM 0 HA ALA A 27 31.443 -29.979 -12.722 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.580 -31.361 -13.503 1.00 0.00 H new ATOM 0 HB2 ALA A 27 30.980 -31.490 -14.594 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.618 -32.806 -13.451 1.00 0.00 H new ATOM 417 N TYR A 28 31.920 -31.219 -10.181 1.00 0.00 N ATOM 418 CA TYR A 28 31.592 -31.435 -8.781 1.00 0.00 C ATOM 419 C TYR A 28 32.076 -30.268 -7.918 1.00 0.00 C ATOM 420 O TYR A 28 31.291 -29.665 -7.187 1.00 0.00 O ATOM 421 CB TYR A 28 32.337 -32.705 -8.365 1.00 0.00 C ATOM 422 CG TYR A 28 31.809 -33.344 -7.080 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.821 -34.305 -7.143 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.321 -32.958 -5.857 1.00 0.00 C ATOM 425 CE1 TYR A 28 30.324 -34.906 -5.932 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.824 -33.560 -4.647 1.00 0.00 C ATOM 427 CZ TYR A 28 30.850 -34.505 -4.744 1.00 0.00 C ATOM 428 OH TYR A 28 30.380 -35.073 -3.601 1.00 0.00 O ATOM 0 H TYR A 28 32.900 -31.000 -10.361 1.00 0.00 H new ATOM 0 HA TYR A 28 30.514 -31.520 -8.648 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.272 -33.433 -9.174 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.393 -32.468 -8.233 1.00 0.00 H new ATOM 0 HD1 TYR A 28 30.421 -34.606 -8.100 1.00 0.00 H new ATOM 0 HD2 TYR A 28 33.094 -32.205 -5.808 1.00 0.00 H new ATOM 0 HE1 TYR A 28 29.550 -35.659 -5.967 1.00 0.00 H new ATOM 0 HE2 TYR A 28 32.216 -33.268 -3.684 1.00 0.00 H new ATOM 0 HH TYR A 28 30.848 -34.691 -2.829 1.00 0.00 H new ATOM 438 N CYS A 29 33.365 -29.986 -8.029 1.00 0.00 N ATOM 439 CA CYS A 29 33.962 -28.902 -7.268 1.00 0.00 C ATOM 440 C CYS A 29 34.213 -27.729 -8.218 1.00 0.00 C ATOM 441 O CYS A 29 34.297 -26.581 -7.783 1.00 0.00 O ATOM 442 CB CYS A 29 35.244 -29.347 -6.560 1.00 0.00 C ATOM 443 SG CYS A 29 36.493 -29.862 -7.793 1.00 0.00 S ATOM 0 H CYS A 29 34.013 -30.489 -8.635 1.00 0.00 H new ATOM 0 HA CYS A 29 33.278 -28.589 -6.479 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.636 -28.531 -5.952 1.00 0.00 H new ATOM 0 HB3 CYS A 29 35.027 -30.173 -5.883 1.00 0.00 H new ATOM 0 HG CYS A 29 35.977 -30.751 -8.589 1.00 0.00 H new ATOM 448 N LYS A 30 34.326 -28.058 -9.496 1.00 0.00 N ATOM 449 CA LYS A 30 34.566 -27.045 -10.510 1.00 0.00 C ATOM 450 C LYS A 30 36.073 -26.882 -10.716 1.00 0.00 C ATOM 451 O LYS A 30 36.536 -25.816 -11.120 1.00 0.00 O ATOM 452 CB LYS A 30 33.850 -25.743 -10.148 1.00 0.00 C ATOM 453 CG LYS A 30 32.464 -26.023 -9.563 1.00 0.00 C ATOM 454 CD LYS A 30 31.374 -25.322 -10.376 1.00 0.00 C ATOM 455 CE LYS A 30 30.905 -26.200 -11.537 1.00 0.00 C ATOM 456 NZ LYS A 30 31.692 -25.909 -12.757 1.00 0.00 N ATOM 0 H LYS A 30 34.256 -29.011 -9.853 1.00 0.00 H new ATOM 0 HA LYS A 30 34.145 -27.357 -11.466 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.447 -25.184 -9.427 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.754 -25.118 -11.036 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.280 -27.097 -9.552 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.427 -25.683 -8.528 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.529 -25.086 -9.730 1.00 0.00 H new ATOM 0 HD3 LYS A 30 31.755 -24.376 -10.762 1.00 0.00 H new ATOM 0 HE2 LYS A 30 31.011 -27.252 -11.271 1.00 0.00 H new ATOM 0 HE3 LYS A 30 29.847 -26.024 -11.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 31.306 -26.451 -13.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 31.639 -24.892 -12.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 32.684 -26.179 -12.603 1.00 0.00 H new ATOM 470 N GLU A 31 36.797 -27.954 -10.428 1.00 0.00 N ATOM 471 CA GLU A 31 38.242 -27.942 -10.576 1.00 0.00 C ATOM 472 C GLU A 31 38.646 -28.604 -11.894 1.00 0.00 C ATOM 473 O GLU A 31 38.307 -29.760 -12.143 1.00 0.00 O ATOM 474 CB GLU A 31 38.921 -28.629 -9.388 1.00 0.00 C ATOM 475 CG GLU A 31 38.669 -27.856 -8.091 1.00 0.00 C ATOM 476 CD GLU A 31 39.715 -26.757 -7.896 1.00 0.00 C ATOM 477 OE1 GLU A 31 39.963 -26.411 -6.721 1.00 0.00 O ATOM 478 OE2 GLU A 31 40.243 -26.286 -8.928 1.00 0.00 O ATOM 0 H GLU A 31 36.410 -28.836 -10.093 1.00 0.00 H new ATOM 0 HA GLU A 31 38.577 -26.905 -10.595 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.544 -29.647 -9.288 1.00 0.00 H new ATOM 0 HB3 GLU A 31 39.993 -28.702 -9.570 1.00 0.00 H new ATOM 0 HG2 GLU A 31 37.673 -27.415 -8.114 1.00 0.00 H new ATOM 0 HG3 GLU A 31 38.694 -28.542 -7.244 1.00 0.00 H new ATOM 485 N LYS A 32 39.365 -27.843 -12.706 1.00 0.00 N ATOM 486 CA LYS A 32 39.818 -28.340 -13.994 1.00 0.00 C ATOM 487 C LYS A 32 41.074 -29.191 -13.793 1.00 0.00 C ATOM 488 O LYS A 32 42.009 -28.773 -13.111 1.00 0.00 O ATOM 489 CB LYS A 32 40.008 -27.185 -14.979 1.00 0.00 C ATOM 490 CG LYS A 32 40.284 -27.707 -16.390 1.00 0.00 C ATOM 491 CD LYS A 32 40.604 -26.557 -17.347 1.00 0.00 C ATOM 492 CE LYS A 32 42.108 -26.273 -17.381 1.00 0.00 C ATOM 493 NZ LYS A 32 42.419 -25.242 -18.395 1.00 0.00 N ATOM 0 H LYS A 32 39.645 -26.885 -12.497 1.00 0.00 H new ATOM 0 HA LYS A 32 39.062 -28.986 -14.440 1.00 0.00 H new ATOM 0 HB2 LYS A 32 39.116 -26.559 -14.987 1.00 0.00 H new ATOM 0 HB3 LYS A 32 40.836 -26.556 -14.652 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.119 -28.408 -16.366 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.416 -28.257 -16.754 1.00 0.00 H new ATOM 0 HD2 LYS A 32 40.255 -26.805 -18.349 1.00 0.00 H new ATOM 0 HD3 LYS A 32 40.068 -25.660 -17.036 1.00 0.00 H new ATOM 0 HE2 LYS A 32 42.443 -25.938 -16.399 1.00 0.00 H new ATOM 0 HE3 LYS A 32 42.652 -27.190 -17.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 43.443 -25.062 -18.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 42.118 -25.575 -19.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 41.915 -24.363 -18.162 1.00 0.00 H new ATOM 507 N GLY A 33 41.057 -30.368 -14.400 1.00 0.00 N ATOM 508 CA GLY A 33 42.183 -31.280 -14.297 1.00 0.00 C ATOM 509 C GLY A 33 41.709 -32.708 -14.019 1.00 0.00 C ATOM 510 O GLY A 33 42.182 -33.656 -14.643 1.00 0.00 O ATOM 0 H GLY A 33 40.281 -30.711 -14.965 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.759 -31.258 -15.222 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.849 -30.952 -13.499 1.00 0.00 H new ATOM 514 N HIS A 34 40.778 -32.816 -13.081 1.00 0.00 N ATOM 515 CA HIS A 34 40.234 -34.112 -12.713 1.00 0.00 C ATOM 516 C HIS A 34 38.743 -34.157 -13.053 1.00 0.00 C ATOM 517 O HIS A 34 38.102 -33.117 -13.190 1.00 0.00 O ATOM 518 CB HIS A 34 40.518 -34.421 -11.242 1.00 0.00 C ATOM 519 CG HIS A 34 39.752 -33.552 -10.273 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.316 -32.459 -9.640 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.461 -33.626 -9.837 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.398 -31.908 -8.859 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.249 -32.633 -8.983 1.00 0.00 N ATOM 0 H HIS A 34 40.387 -32.027 -12.566 1.00 0.00 H new ATOM 0 HA HIS A 34 40.726 -34.896 -13.290 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.275 -35.466 -11.047 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.585 -34.302 -11.056 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.276 -32.133 -9.755 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.735 -34.367 -10.136 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.535 -31.038 -8.234 1.00 0.00 H new ATOM 531 N TRP A 35 38.235 -35.374 -13.178 1.00 0.00 N ATOM 532 CA TRP A 35 36.831 -35.570 -13.498 1.00 0.00 C ATOM 533 C TRP A 35 36.058 -35.688 -12.183 1.00 0.00 C ATOM 534 O TRP A 35 36.645 -35.948 -11.134 1.00 0.00 O ATOM 535 CB TRP A 35 36.641 -36.780 -14.414 1.00 0.00 C ATOM 536 CG TRP A 35 36.668 -36.442 -15.906 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.412 -35.520 -16.529 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.882 -37.067 -16.943 1.00 0.00 C ATOM 539 NE1 TRP A 35 37.165 -35.503 -17.887 1.00 0.00 N ATOM 540 CE2 TRP A 35 36.204 -36.473 -18.146 1.00 0.00 C ATOM 541 CE3 TRP A 35 34.930 -38.098 -16.867 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.622 -36.844 -19.365 1.00 0.00 C ATOM 543 CZ3 TRP A 35 34.357 -38.456 -18.093 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.670 -37.869 -19.313 1.00 0.00 C ATOM 0 H TRP A 35 38.770 -36.235 -13.063 1.00 0.00 H new ATOM 0 HA TRP A 35 36.440 -34.719 -14.056 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.424 -37.509 -14.203 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.690 -37.256 -14.177 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.117 -34.871 -16.031 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.606 -34.891 -18.574 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.662 -38.576 -15.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.893 -36.365 -20.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.619 -39.245 -18.090 1.00 0.00 H new ATOM 0 HH2 TRP A 35 34.181 -38.202 -20.217 1.00 0.00 H new ATOM 555 N ALA A 36 34.752 -35.490 -12.282 1.00 0.00 N ATOM 556 CA ALA A 36 33.892 -35.571 -11.114 1.00 0.00 C ATOM 557 C ALA A 36 34.003 -36.968 -10.500 1.00 0.00 C ATOM 558 O ALA A 36 33.945 -37.121 -9.281 1.00 0.00 O ATOM 559 CB ALA A 36 32.456 -35.221 -11.510 1.00 0.00 C ATOM 0 H ALA A 36 34.268 -35.274 -13.154 1.00 0.00 H new ATOM 0 HA ALA A 36 34.205 -34.852 -10.357 1.00 0.00 H new ATOM 0 HB1 ALA A 36 31.812 -35.282 -10.633 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.426 -34.208 -11.912 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.106 -35.923 -12.267 1.00 0.00 H new ATOM 565 N LYS A 37 34.160 -37.952 -11.373 1.00 0.00 N ATOM 566 CA LYS A 37 34.279 -39.332 -10.932 1.00 0.00 C ATOM 567 C LYS A 37 35.609 -39.515 -10.199 1.00 0.00 C ATOM 568 O LYS A 37 35.851 -40.561 -9.598 1.00 0.00 O ATOM 569 CB LYS A 37 34.089 -40.289 -12.110 1.00 0.00 C ATOM 570 CG LYS A 37 32.695 -40.136 -12.722 1.00 0.00 C ATOM 571 CD LYS A 37 32.399 -41.272 -13.703 1.00 0.00 C ATOM 572 CE LYS A 37 31.259 -40.896 -14.652 1.00 0.00 C ATOM 573 NZ LYS A 37 31.755 -40.019 -15.736 1.00 0.00 N ATOM 0 H LYS A 37 34.208 -37.821 -12.383 1.00 0.00 H new ATOM 0 HA LYS A 37 33.488 -39.575 -10.223 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.847 -40.092 -12.869 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.232 -41.316 -11.775 1.00 0.00 H new ATOM 0 HG2 LYS A 37 31.945 -40.129 -11.931 1.00 0.00 H new ATOM 0 HG3 LYS A 37 32.623 -39.178 -13.237 1.00 0.00 H new ATOM 0 HD2 LYS A 37 33.295 -41.502 -14.279 1.00 0.00 H new ATOM 0 HD3 LYS A 37 32.135 -42.174 -13.151 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.820 -41.798 -15.078 1.00 0.00 H new ATOM 0 HE3 LYS A 37 30.469 -40.388 -14.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 30.987 -39.396 -16.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 32.544 -39.441 -15.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 32.083 -40.603 -16.532 1.00 0.00 H new ATOM 587 N ASP A 38 36.436 -38.482 -10.272 1.00 0.00 N ATOM 588 CA ASP A 38 37.735 -38.517 -9.623 1.00 0.00 C ATOM 589 C ASP A 38 37.894 -37.274 -8.743 1.00 0.00 C ATOM 590 O ASP A 38 39.012 -36.886 -8.408 1.00 0.00 O ATOM 591 CB ASP A 38 38.866 -38.513 -10.654 1.00 0.00 C ATOM 592 CG ASP A 38 40.074 -39.379 -10.291 1.00 0.00 C ATOM 593 OD1 ASP A 38 40.968 -38.844 -9.600 1.00 0.00 O ATOM 594 OD2 ASP A 38 40.076 -40.555 -10.713 1.00 0.00 O ATOM 0 H ASP A 38 36.231 -37.616 -10.771 1.00 0.00 H new ATOM 0 HA ASP A 38 37.791 -39.429 -9.029 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.468 -38.854 -11.610 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.203 -37.486 -10.797 1.00 0.00 H new ATOM 599 N CYS A 39 36.758 -36.688 -8.393 1.00 0.00 N ATOM 600 CA CYS A 39 36.757 -35.498 -7.559 1.00 0.00 C ATOM 601 C CYS A 39 37.252 -35.889 -6.165 1.00 0.00 C ATOM 602 O CYS A 39 36.768 -36.856 -5.579 1.00 0.00 O ATOM 603 CB CYS A 39 35.375 -34.843 -7.510 1.00 0.00 C ATOM 604 SG CYS A 39 35.478 -33.228 -6.655 1.00 0.00 S ATOM 0 H CYS A 39 35.833 -37.015 -8.672 1.00 0.00 H new ATOM 0 HA CYS A 39 37.426 -34.751 -7.986 1.00 0.00 H new ATOM 0 HB2 CYS A 39 34.993 -34.705 -8.521 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.673 -35.495 -6.990 1.00 0.00 H new ATOM 0 HG CYS A 39 34.435 -33.072 -5.896 1.00 0.00 H new ATOM 609 N PRO A 40 38.237 -35.097 -5.662 1.00 0.00 N ATOM 610 CA PRO A 40 38.803 -35.350 -4.348 1.00 0.00 C ATOM 611 C PRO A 40 37.840 -34.915 -3.243 1.00 0.00 C ATOM 612 O PRO A 40 38.148 -35.042 -2.059 1.00 0.00 O ATOM 613 CB PRO A 40 40.115 -34.581 -4.331 1.00 0.00 C ATOM 614 CG PRO A 40 40.013 -33.557 -5.450 1.00 0.00 C ATOM 615 CD PRO A 40 38.834 -33.943 -6.329 1.00 0.00 C ATOM 0 HA PRO A 40 38.975 -36.410 -4.161 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.269 -34.093 -3.368 1.00 0.00 H new ATOM 0 HB3 PRO A 40 40.961 -35.249 -4.489 1.00 0.00 H new ATOM 0 HG2 PRO A 40 39.872 -32.557 -5.040 1.00 0.00 H new ATOM 0 HG3 PRO A 40 40.933 -33.536 -6.033 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.121 -33.124 -6.417 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.158 -34.193 -7.339 1.00 0.00 H new