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 166:sc= -2.22 USER MOD Set 1.2: A 29 CYS SG : rot -52:sc= -6.26! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -5.05! K(o=-14!,f=-12) USER MOD Set 1.4: A 39 CYS SG : rot -159:sc= -0.171 USER MOD Single : A 25 GLN : amide:sc= 0.287 K(o=0.29,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 34.078 -27.546 -19.290 1.00 0.00 N ATOM 333 CA ASP A 22 35.270 -28.061 -19.944 1.00 0.00 C ATOM 334 C ASP A 22 35.256 -29.590 -19.890 1.00 0.00 C ATOM 335 O ASP A 22 34.990 -30.175 -18.841 1.00 0.00 O ATOM 336 CB ASP A 22 36.538 -27.576 -19.240 1.00 0.00 C ATOM 337 CG ASP A 22 37.625 -27.032 -20.168 1.00 0.00 C ATOM 338 OD1 ASP A 22 38.768 -27.529 -20.057 1.00 0.00 O ATOM 339 OD2 ASP A 22 37.291 -26.131 -20.967 1.00 0.00 O ATOM 0 HA ASP A 22 35.270 -27.704 -20.974 1.00 0.00 H new ATOM 0 HB2 ASP A 22 36.265 -26.796 -18.529 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.954 -28.402 -18.663 1.00 0.00 H new ATOM 344 N ARG A 23 35.544 -30.194 -21.033 1.00 0.00 N ATOM 345 CA ARG A 23 35.567 -31.643 -21.130 1.00 0.00 C ATOM 346 C ARG A 23 36.661 -32.217 -20.227 1.00 0.00 C ATOM 347 O ARG A 23 36.708 -33.424 -19.994 1.00 0.00 O ATOM 348 CB ARG A 23 35.814 -32.096 -22.570 1.00 0.00 C ATOM 349 CG ARG A 23 34.518 -32.064 -23.384 1.00 0.00 C ATOM 350 CD ARG A 23 33.558 -33.165 -22.931 1.00 0.00 C ATOM 351 NE ARG A 23 33.601 -34.298 -23.883 1.00 0.00 N ATOM 352 CZ ARG A 23 32.860 -35.408 -23.764 1.00 0.00 C ATOM 353 NH1 ARG A 23 32.014 -35.541 -22.733 1.00 0.00 N ATOM 354 NH2 ARG A 23 32.965 -36.384 -24.676 1.00 0.00 N ATOM 0 H ARG A 23 35.764 -29.705 -21.901 1.00 0.00 H new ATOM 0 HA ARG A 23 34.593 -32.012 -20.808 1.00 0.00 H new ATOM 0 HB2 ARG A 23 36.557 -31.449 -23.036 1.00 0.00 H new ATOM 0 HB3 ARG A 23 36.224 -33.106 -22.572 1.00 0.00 H new ATOM 0 HG2 ARG A 23 34.039 -31.091 -23.274 1.00 0.00 H new ATOM 0 HG3 ARG A 23 34.746 -32.189 -24.443 1.00 0.00 H new ATOM 0 HD2 ARG A 23 33.830 -33.508 -21.933 1.00 0.00 H new ATOM 0 HD3 ARG A 23 32.544 -32.771 -22.868 1.00 0.00 H new ATOM 0 HE ARG A 23 34.234 -34.229 -24.679 1.00 0.00 H new ATOM 0 HH11 ARG A 23 31.934 -34.797 -22.039 1.00 0.00 H new ATOM 0 HH12 ARG A 23 31.450 -36.386 -22.642 1.00 0.00 H new ATOM 0 HH21 ARG A 23 33.609 -36.282 -25.460 1.00 0.00 H new ATOM 0 HH22 ARG A 23 32.401 -37.229 -24.586 1.00 0.00 H new ATOM 368 N ASP A 24 37.514 -31.326 -19.744 1.00 0.00 N ATOM 369 CA ASP A 24 38.605 -31.729 -18.874 1.00 0.00 C ATOM 370 C ASP A 24 38.468 -31.014 -17.528 1.00 0.00 C ATOM 371 O ASP A 24 39.466 -30.724 -16.870 1.00 0.00 O ATOM 372 CB ASP A 24 39.959 -31.349 -19.474 1.00 0.00 C ATOM 373 CG ASP A 24 40.940 -32.511 -19.645 1.00 0.00 C ATOM 374 OD1 ASP A 24 41.457 -32.974 -18.605 1.00 0.00 O ATOM 375 OD2 ASP A 24 41.150 -32.910 -20.810 1.00 0.00 O ATOM 0 H ASP A 24 37.471 -30.326 -19.939 1.00 0.00 H new ATOM 0 HA ASP A 24 38.556 -32.811 -18.752 1.00 0.00 H new ATOM 0 HB2 ASP A 24 39.792 -30.888 -20.448 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.422 -30.593 -18.839 1.00 0.00 H new ATOM 380 N GLN A 25 37.223 -30.751 -17.158 1.00 0.00 N ATOM 381 CA GLN A 25 36.943 -30.076 -15.902 1.00 0.00 C ATOM 382 C GLN A 25 36.166 -31.000 -14.963 1.00 0.00 C ATOM 383 O GLN A 25 35.841 -32.130 -15.328 1.00 0.00 O ATOM 384 CB GLN A 25 36.181 -28.770 -16.140 1.00 0.00 C ATOM 385 CG GLN A 25 37.121 -27.566 -16.073 1.00 0.00 C ATOM 386 CD GLN A 25 36.367 -26.303 -15.648 1.00 0.00 C ATOM 387 OE1 GLN A 25 35.541 -25.771 -16.370 1.00 0.00 O ATOM 388 NE2 GLN A 25 36.698 -25.858 -14.439 1.00 0.00 N ATOM 0 H GLN A 25 36.397 -30.993 -17.706 1.00 0.00 H new ATOM 0 HA GLN A 25 37.892 -29.825 -15.428 1.00 0.00 H new ATOM 0 HB2 GLN A 25 35.694 -28.802 -17.115 1.00 0.00 H new ATOM 0 HB3 GLN A 25 35.394 -28.663 -15.394 1.00 0.00 H new ATOM 0 HG2 GLN A 25 37.926 -27.768 -15.367 1.00 0.00 H new ATOM 0 HG3 GLN A 25 37.584 -27.407 -17.047 1.00 0.00 H new ATOM 0 HE21 GLN A 25 37.399 -26.353 -13.888 1.00 0.00 H new ATOM 0 HE22 GLN A 25 36.251 -25.022 -14.063 1.00 0.00 H new ATOM 397 N CYS A 26 35.891 -30.488 -13.773 1.00 0.00 N ATOM 398 CA CYS A 26 35.158 -31.254 -12.779 1.00 0.00 C ATOM 399 C CYS A 26 33.766 -30.635 -12.625 1.00 0.00 C ATOM 400 O CYS A 26 33.634 -29.417 -12.517 1.00 0.00 O ATOM 401 CB CYS A 26 35.907 -31.314 -11.447 1.00 0.00 C ATOM 402 SG CYS A 26 34.930 -32.262 -10.222 1.00 0.00 S ATOM 0 H CYS A 26 36.163 -29.551 -13.474 1.00 0.00 H new ATOM 0 HA CYS A 26 35.060 -32.287 -13.112 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.881 -31.782 -11.589 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.089 -30.305 -11.077 1.00 0.00 H new ATOM 0 HG CYS A 26 35.681 -32.556 -9.202 1.00 0.00 H new ATOM 407 N ALA A 27 32.765 -31.502 -12.621 1.00 0.00 N ATOM 408 CA ALA A 27 31.390 -31.056 -12.482 1.00 0.00 C ATOM 409 C ALA A 27 30.913 -31.323 -11.052 1.00 0.00 C ATOM 410 O ALA A 27 29.746 -31.639 -10.832 1.00 0.00 O ATOM 411 CB ALA A 27 30.518 -31.755 -13.526 1.00 0.00 C ATOM 0 H ALA A 27 32.879 -32.512 -12.712 1.00 0.00 H new ATOM 0 HA ALA A 27 31.316 -29.983 -12.660 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.486 -31.420 -13.421 1.00 0.00 H new ATOM 0 HB2 ALA A 27 30.879 -31.510 -14.525 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.566 -32.834 -13.377 1.00 0.00 H new ATOM 417 N TYR A 28 31.843 -31.185 -10.118 1.00 0.00 N ATOM 418 CA TYR A 28 31.533 -31.407 -8.715 1.00 0.00 C ATOM 419 C TYR A 28 32.014 -30.237 -7.856 1.00 0.00 C ATOM 420 O TYR A 28 31.222 -29.614 -7.150 1.00 0.00 O ATOM 421 CB TYR A 28 32.296 -32.670 -8.310 1.00 0.00 C ATOM 422 CG TYR A 28 31.778 -33.326 -7.028 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.853 -34.348 -7.101 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.235 -32.895 -5.800 1.00 0.00 C ATOM 425 CE1 TYR A 28 30.365 -34.964 -5.894 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.747 -33.511 -4.593 1.00 0.00 C ATOM 427 CZ TYR A 28 30.837 -34.516 -4.699 1.00 0.00 C ATOM 428 OH TYR A 28 30.376 -35.098 -3.560 1.00 0.00 O ATOM 0 H TYR A 28 32.811 -30.922 -10.305 1.00 0.00 H new ATOM 0 HA TYR A 28 30.457 -31.504 -8.570 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.240 -33.393 -9.124 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.349 -32.420 -8.178 1.00 0.00 H new ATOM 0 HD1 TYR A 28 30.495 -34.685 -8.063 1.00 0.00 H new ATOM 0 HD2 TYR A 28 32.959 -32.095 -5.744 1.00 0.00 H new ATOM 0 HE1 TYR A 28 29.640 -35.764 -5.936 1.00 0.00 H new ATOM 0 HE2 TYR A 28 32.096 -33.182 -3.625 1.00 0.00 H new ATOM 0 HH TYR A 28 30.801 -34.678 -2.783 1.00 0.00 H new ATOM 438 N CYS A 29 33.309 -29.974 -7.942 1.00 0.00 N ATOM 439 CA CYS A 29 33.905 -28.889 -7.181 1.00 0.00 C ATOM 440 C CYS A 29 34.124 -27.704 -8.123 1.00 0.00 C ATOM 441 O CYS A 29 34.275 -26.570 -7.674 1.00 0.00 O ATOM 442 CB CYS A 29 35.205 -29.324 -6.500 1.00 0.00 C ATOM 443 SG CYS A 29 36.447 -29.791 -7.760 1.00 0.00 S ATOM 0 H CYS A 29 33.963 -30.494 -8.527 1.00 0.00 H new ATOM 0 HA CYS A 29 33.231 -28.593 -6.377 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.590 -28.513 -5.881 1.00 0.00 H new ATOM 0 HB3 CYS A 29 35.013 -30.167 -5.837 1.00 0.00 H new ATOM 0 HG CYS A 29 35.927 -30.652 -8.583 1.00 0.00 H new ATOM 448 N LYS A 30 34.134 -28.009 -9.412 1.00 0.00 N ATOM 449 CA LYS A 30 34.332 -26.982 -10.422 1.00 0.00 C ATOM 450 C LYS A 30 35.829 -26.822 -10.694 1.00 0.00 C ATOM 451 O LYS A 30 36.272 -25.768 -11.148 1.00 0.00 O ATOM 452 CB LYS A 30 33.640 -25.682 -10.007 1.00 0.00 C ATOM 453 CG LYS A 30 32.279 -25.966 -9.367 1.00 0.00 C ATOM 454 CD LYS A 30 31.192 -25.078 -9.975 1.00 0.00 C ATOM 455 CE LYS A 30 30.670 -25.669 -11.285 1.00 0.00 C ATOM 456 NZ LYS A 30 30.804 -24.688 -12.386 1.00 0.00 N ATOM 0 H LYS A 30 34.008 -28.952 -9.781 1.00 0.00 H new ATOM 0 HA LYS A 30 33.867 -27.278 -11.362 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.271 -25.139 -9.303 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.509 -25.041 -10.879 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.018 -27.015 -9.509 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.335 -25.794 -8.292 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.369 -24.969 -9.268 1.00 0.00 H new ATOM 0 HD3 LYS A 30 31.592 -24.080 -10.156 1.00 0.00 H new ATOM 0 HE2 LYS A 30 31.224 -26.576 -11.528 1.00 0.00 H new ATOM 0 HE3 LYS A 30 29.625 -25.956 -11.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 30.445 -25.105 -13.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 30.256 -23.834 -12.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 31.806 -24.435 -12.505 1.00 0.00 H new ATOM 470 N GLU A 31 36.567 -27.885 -10.406 1.00 0.00 N ATOM 471 CA GLU A 31 38.005 -27.875 -10.614 1.00 0.00 C ATOM 472 C GLU A 31 38.328 -28.088 -12.095 1.00 0.00 C ATOM 473 O GLU A 31 37.425 -28.191 -12.923 1.00 0.00 O ATOM 474 CB GLU A 31 38.691 -28.932 -9.747 1.00 0.00 C ATOM 475 CG GLU A 31 38.970 -28.392 -8.343 1.00 0.00 C ATOM 476 CD GLU A 31 40.312 -27.656 -8.295 1.00 0.00 C ATOM 477 OE1 GLU A 31 41.334 -28.324 -8.564 1.00 0.00 O ATOM 478 OE2 GLU A 31 40.284 -26.445 -7.990 1.00 0.00 O ATOM 0 H GLU A 31 36.196 -28.758 -10.031 1.00 0.00 H new ATOM 0 HA GLU A 31 38.389 -26.900 -10.314 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.060 -29.819 -9.681 1.00 0.00 H new ATOM 0 HB3 GLU A 31 39.626 -29.240 -10.215 1.00 0.00 H new ATOM 0 HG2 GLU A 31 38.169 -27.716 -8.044 1.00 0.00 H new ATOM 0 HG3 GLU A 31 38.976 -29.214 -7.628 1.00 0.00 H new ATOM 485 N LYS A 32 39.620 -28.146 -12.383 1.00 0.00 N ATOM 486 CA LYS A 32 40.074 -28.344 -13.749 1.00 0.00 C ATOM 487 C LYS A 32 41.270 -29.298 -13.752 1.00 0.00 C ATOM 488 O LYS A 32 42.301 -29.009 -13.146 1.00 0.00 O ATOM 489 CB LYS A 32 40.359 -26.998 -14.419 1.00 0.00 C ATOM 490 CG LYS A 32 40.745 -27.188 -15.888 1.00 0.00 C ATOM 491 CD LYS A 32 42.241 -26.951 -16.098 1.00 0.00 C ATOM 492 CE LYS A 32 42.903 -28.168 -16.748 1.00 0.00 C ATOM 493 NZ LYS A 32 44.152 -27.772 -17.436 1.00 0.00 N ATOM 0 H LYS A 32 40.367 -28.059 -11.694 1.00 0.00 H new ATOM 0 HA LYS A 32 39.292 -28.812 -14.346 1.00 0.00 H new ATOM 0 HB2 LYS A 32 39.478 -26.360 -14.350 1.00 0.00 H new ATOM 0 HB3 LYS A 32 41.164 -26.488 -13.891 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.485 -28.197 -16.208 1.00 0.00 H new ATOM 0 HG3 LYS A 32 40.173 -26.499 -16.510 1.00 0.00 H new ATOM 0 HD2 LYS A 32 42.389 -26.073 -16.727 1.00 0.00 H new ATOM 0 HD3 LYS A 32 42.718 -26.741 -15.140 1.00 0.00 H new ATOM 0 HE2 LYS A 32 43.121 -28.919 -15.989 1.00 0.00 H new ATOM 0 HE3 LYS A 32 42.217 -28.625 -17.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 44.589 -28.609 -17.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 43.935 -27.071 -18.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 44.811 -27.357 -16.747 1.00 0.00 H new ATOM 507 N GLY A 33 41.093 -30.416 -14.441 1.00 0.00 N ATOM 508 CA GLY A 33 42.144 -31.415 -14.529 1.00 0.00 C ATOM 509 C GLY A 33 41.606 -32.809 -14.199 1.00 0.00 C ATOM 510 O GLY A 33 41.929 -33.780 -14.880 1.00 0.00 O ATOM 0 H GLY A 33 40.237 -30.652 -14.943 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.569 -31.414 -15.533 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.951 -31.161 -13.841 1.00 0.00 H new ATOM 514 N HIS A 34 40.795 -32.862 -13.152 1.00 0.00 N ATOM 515 CA HIS A 34 40.210 -34.120 -12.723 1.00 0.00 C ATOM 516 C HIS A 34 38.712 -34.123 -13.037 1.00 0.00 C ATOM 517 O HIS A 34 38.095 -33.064 -13.146 1.00 0.00 O ATOM 518 CB HIS A 34 40.507 -34.382 -11.246 1.00 0.00 C ATOM 519 CG HIS A 34 39.742 -33.489 -10.298 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.344 -32.474 -9.574 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.420 -33.468 -9.964 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.417 -31.876 -8.840 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.225 -32.494 -9.083 1.00 0.00 N ATOM 0 H HIS A 34 40.530 -32.054 -12.589 1.00 0.00 H new ATOM 0 HA HIS A 34 40.663 -34.943 -13.276 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.273 -35.422 -11.018 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.575 -34.250 -11.072 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.334 -32.228 -9.601 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.660 -34.131 -10.351 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.577 -31.046 -8.168 1.00 0.00 H new ATOM 531 N TRP A 35 38.170 -35.325 -13.171 1.00 0.00 N ATOM 532 CA TRP A 35 36.757 -35.479 -13.469 1.00 0.00 C ATOM 533 C TRP A 35 36.005 -35.604 -12.143 1.00 0.00 C ATOM 534 O TRP A 35 36.609 -35.865 -11.104 1.00 0.00 O ATOM 535 CB TRP A 35 36.520 -36.666 -14.405 1.00 0.00 C ATOM 536 CG TRP A 35 36.494 -36.294 -15.889 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.278 -35.420 -16.534 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.601 -36.822 -16.892 1.00 0.00 C ATOM 539 NE1 TRP A 35 36.959 -35.348 -17.875 1.00 0.00 N ATOM 540 CE2 TRP A 35 35.906 -36.227 -18.099 1.00 0.00 C ATOM 541 CE3 TRP A 35 34.569 -37.771 -16.783 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.227 -36.515 -19.289 1.00 0.00 C ATOM 543 CZ3 TRP A 35 33.900 -38.048 -17.982 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.195 -37.458 -19.205 1.00 0.00 C ATOM 0 H TRP A 35 38.684 -36.201 -13.079 1.00 0.00 H new ATOM 0 HA TRP A 35 36.378 -34.607 -14.003 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.302 -37.407 -14.241 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.573 -37.139 -14.143 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.061 -34.844 -16.064 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.412 -34.758 -18.573 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.313 -38.248 -15.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.485 -36.036 -20.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.098 -38.771 -17.954 1.00 0.00 H new ATOM 0 HH2 TRP A 35 33.631 -37.725 -20.086 1.00 0.00 H new ATOM 555 N ALA A 36 34.696 -35.411 -12.221 1.00 0.00 N ATOM 556 CA ALA A 36 33.854 -35.499 -11.039 1.00 0.00 C ATOM 557 C ALA A 36 34.030 -36.876 -10.395 1.00 0.00 C ATOM 558 O ALA A 36 34.135 -36.985 -9.174 1.00 0.00 O ATOM 559 CB ALA A 36 32.401 -35.216 -11.425 1.00 0.00 C ATOM 0 H ALA A 36 34.198 -35.194 -13.084 1.00 0.00 H new ATOM 0 HA ALA A 36 34.146 -34.751 -10.302 1.00 0.00 H new ATOM 0 HB1 ALA A 36 31.770 -35.282 -10.539 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.326 -34.215 -11.850 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.071 -35.949 -12.161 1.00 0.00 H new ATOM 565 N LYS A 37 34.056 -37.893 -11.245 1.00 0.00 N ATOM 566 CA LYS A 37 34.217 -39.257 -10.773 1.00 0.00 C ATOM 567 C LYS A 37 35.611 -39.422 -10.167 1.00 0.00 C ATOM 568 O LYS A 37 35.885 -40.412 -9.490 1.00 0.00 O ATOM 569 CB LYS A 37 33.914 -40.251 -11.897 1.00 0.00 C ATOM 570 CG LYS A 37 32.466 -40.115 -12.374 1.00 0.00 C ATOM 571 CD LYS A 37 31.859 -41.485 -12.681 1.00 0.00 C ATOM 572 CE LYS A 37 31.384 -41.561 -14.134 1.00 0.00 C ATOM 573 NZ LYS A 37 31.570 -42.929 -14.669 1.00 0.00 N ATOM 0 H LYS A 37 33.968 -37.799 -12.257 1.00 0.00 H new ATOM 0 HA LYS A 37 33.498 -39.474 -9.983 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.593 -40.079 -12.732 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.091 -41.268 -11.546 1.00 0.00 H new ATOM 0 HG2 LYS A 37 31.873 -39.614 -11.609 1.00 0.00 H new ATOM 0 HG3 LYS A 37 32.430 -39.489 -13.266 1.00 0.00 H new ATOM 0 HD2 LYS A 37 32.598 -42.264 -12.495 1.00 0.00 H new ATOM 0 HD3 LYS A 37 31.021 -41.674 -12.010 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.332 -41.280 -14.194 1.00 0.00 H new ATOM 0 HE3 LYS A 37 31.940 -40.847 -14.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 31.243 -42.963 -15.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 32.578 -43.183 -14.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 31.020 -43.603 -14.098 1.00 0.00 H new ATOM 587 N ASP A 38 36.457 -38.436 -10.431 1.00 0.00 N ATOM 588 CA ASP A 38 37.817 -38.460 -9.919 1.00 0.00 C ATOM 589 C ASP A 38 38.011 -37.295 -8.947 1.00 0.00 C ATOM 590 O ASP A 38 39.128 -37.030 -8.504 1.00 0.00 O ATOM 591 CB ASP A 38 38.834 -38.306 -11.051 1.00 0.00 C ATOM 592 CG ASP A 38 39.814 -39.471 -11.202 1.00 0.00 C ATOM 593 OD1 ASP A 38 39.586 -40.290 -12.117 1.00 0.00 O ATOM 594 OD2 ASP A 38 40.772 -39.514 -10.399 1.00 0.00 O ATOM 0 H ASP A 38 36.227 -37.616 -10.992 1.00 0.00 H new ATOM 0 HA ASP A 38 37.974 -39.417 -9.421 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.294 -38.181 -11.990 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.403 -37.391 -10.886 1.00 0.00 H new ATOM 599 N CYS A 39 36.907 -36.629 -8.642 1.00 0.00 N ATOM 600 CA CYS A 39 36.942 -35.498 -7.731 1.00 0.00 C ATOM 601 C CYS A 39 37.451 -35.989 -6.375 1.00 0.00 C ATOM 602 O CYS A 39 36.948 -36.976 -5.840 1.00 0.00 O ATOM 603 CB CYS A 39 35.574 -34.821 -7.617 1.00 0.00 C ATOM 604 SG CYS A 39 35.726 -33.256 -6.680 1.00 0.00 S ATOM 0 H CYS A 39 35.982 -36.851 -9.010 1.00 0.00 H new ATOM 0 HA CYS A 39 37.620 -34.737 -8.118 1.00 0.00 H new ATOM 0 HB2 CYS A 39 35.174 -34.622 -8.611 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.870 -35.487 -7.117 1.00 0.00 H new ATOM 0 HG CYS A 39 34.563 -32.920 -6.205 1.00 0.00 H new ATOM 609 N PRO A 40 38.468 -35.260 -5.843 1.00 0.00 N ATOM 610 CA PRO A 40 39.050 -35.612 -4.560 1.00 0.00 C ATOM 611 C PRO A 40 38.122 -35.217 -3.409 1.00 0.00 C ATOM 612 O PRO A 40 38.448 -35.431 -2.243 1.00 0.00 O ATOM 613 CB PRO A 40 40.385 -34.886 -4.522 1.00 0.00 C ATOM 614 CG PRO A 40 40.295 -33.791 -5.572 1.00 0.00 C ATOM 615 CD PRO A 40 39.089 -34.085 -6.449 1.00 0.00 C ATOM 0 HA PRO A 40 39.192 -36.686 -4.443 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.573 -34.465 -3.534 1.00 0.00 H new ATOM 0 HB3 PRO A 40 41.207 -35.568 -4.739 1.00 0.00 H new ATOM 0 HG2 PRO A 40 40.193 -32.815 -5.098 1.00 0.00 H new ATOM 0 HG3 PRO A 40 41.205 -33.761 -6.171 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.400 -33.240 -6.472 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.387 -34.281 -7.479 1.00 0.00 H new