USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=8 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 8:sc= -1.64 USER MOD Set 1.2: A 29 CYS SG : rot -52:sc= -1.28! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -7.36! C(o=-13!,f=-14!) USER MOD Set 1.4: A 39 CYS SG : rot 78:sc= -2.77 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.299) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 159:sc= -0.979 (180deg=-1.13) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -132:sc= 1.25 (180deg=0.408) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -18.658 10.227 -24.583 1.00 0.00 N ATOM 333 CA ASP A 22 -19.868 10.275 -23.780 1.00 0.00 C ATOM 334 C ASP A 22 -19.509 10.045 -22.310 1.00 0.00 C ATOM 335 O ASP A 22 -18.527 9.370 -22.006 1.00 0.00 O ATOM 336 CB ASP A 22 -20.852 9.182 -24.202 1.00 0.00 C ATOM 337 CG ASP A 22 -22.306 9.638 -24.333 1.00 0.00 C ATOM 338 OD1 ASP A 22 -22.710 10.491 -23.512 1.00 0.00 O ATOM 339 OD2 ASP A 22 -22.982 9.124 -25.251 1.00 0.00 O ATOM 0 HA ASP A 22 -20.330 11.252 -23.924 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -20.528 8.772 -25.158 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -20.805 8.371 -23.475 1.00 0.00 H new ATOM 344 N ARG A 23 -20.323 10.621 -21.439 1.00 0.00 N ATOM 345 CA ARG A 23 -20.104 10.488 -20.009 1.00 0.00 C ATOM 346 C ARG A 23 -20.259 9.027 -19.581 1.00 0.00 C ATOM 347 O ARG A 23 -19.925 8.667 -18.454 1.00 0.00 O ATOM 348 CB ARG A 23 -21.089 11.350 -19.218 1.00 0.00 C ATOM 349 CG ARG A 23 -20.452 12.682 -18.816 1.00 0.00 C ATOM 350 CD ARG A 23 -19.155 12.458 -18.037 1.00 0.00 C ATOM 351 NE ARG A 23 -19.111 13.349 -16.857 1.00 0.00 N ATOM 352 CZ ARG A 23 -18.062 13.451 -16.030 1.00 0.00 C ATOM 353 NH1 ARG A 23 -16.963 12.716 -16.250 1.00 0.00 N ATOM 354 NH2 ARG A 23 -18.112 14.286 -14.983 1.00 0.00 N ATOM 0 H ARG A 23 -21.136 11.181 -21.696 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.090 10.827 -19.797 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -21.979 11.535 -19.819 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -21.412 10.814 -18.326 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -20.247 13.275 -19.708 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -21.152 13.254 -18.207 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -19.087 11.417 -17.720 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.297 12.651 -18.681 1.00 0.00 H new ATOM 0 HE ARG A 23 -19.932 13.922 -16.661 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.926 12.080 -17.046 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.164 12.793 -15.621 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -18.949 14.844 -14.815 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.313 14.363 -14.354 1.00 0.00 H new ATOM 368 N ASP A 24 -20.765 8.223 -20.505 1.00 0.00 N ATOM 369 CA ASP A 24 -20.968 6.810 -20.239 1.00 0.00 C ATOM 370 C ASP A 24 -20.422 5.991 -21.410 1.00 0.00 C ATOM 371 O ASP A 24 -20.924 4.906 -21.702 1.00 0.00 O ATOM 372 CB ASP A 24 -22.455 6.486 -20.089 1.00 0.00 C ATOM 373 CG ASP A 24 -23.327 6.883 -21.281 1.00 0.00 C ATOM 374 OD1 ASP A 24 -22.842 7.702 -22.092 1.00 0.00 O ATOM 375 OD2 ASP A 24 -24.459 6.358 -21.356 1.00 0.00 O ATOM 0 H ASP A 24 -21.041 8.524 -21.440 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.450 6.564 -19.312 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -22.563 5.415 -19.920 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -22.833 6.988 -19.199 1.00 0.00 H new ATOM 380 N GLN A 25 -19.399 6.540 -22.049 1.00 0.00 N ATOM 381 CA GLN A 25 -18.780 5.874 -23.182 1.00 0.00 C ATOM 382 C GLN A 25 -17.306 5.588 -22.888 1.00 0.00 C ATOM 383 O GLN A 25 -16.548 6.497 -22.553 1.00 0.00 O ATOM 384 CB GLN A 25 -18.932 6.705 -24.457 1.00 0.00 C ATOM 385 CG GLN A 25 -18.360 5.963 -25.667 1.00 0.00 C ATOM 386 CD GLN A 25 -18.566 6.768 -26.952 1.00 0.00 C ATOM 387 OE1 GLN A 25 -19.422 6.476 -27.770 1.00 0.00 O ATOM 388 NE2 GLN A 25 -17.733 7.798 -27.084 1.00 0.00 N ATOM 0 H GLN A 25 -18.984 7.439 -21.803 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.290 4.924 -23.343 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.985 6.927 -24.627 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -18.420 7.660 -24.336 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -17.296 5.779 -25.516 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -18.842 4.990 -25.762 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -17.038 7.988 -26.362 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -17.789 8.397 -27.907 1.00 0.00 H new ATOM 397 N CYS A 26 -16.943 4.321 -23.024 1.00 0.00 N ATOM 398 CA CYS A 26 -15.574 3.902 -22.777 1.00 0.00 C ATOM 399 C CYS A 26 -14.658 4.666 -23.737 1.00 0.00 C ATOM 400 O CYS A 26 -14.931 4.738 -24.933 1.00 0.00 O ATOM 401 CB CYS A 26 -15.411 2.388 -22.915 1.00 0.00 C ATOM 402 SG CYS A 26 -13.667 1.917 -22.623 1.00 0.00 S ATOM 0 H CYS A 26 -17.574 3.570 -23.303 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.299 4.137 -21.749 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.058 1.878 -22.202 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.720 2.070 -23.911 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.003 2.952 -22.202 1.00 0.00 H new ATOM 407 N ALA A 27 -13.592 5.215 -23.175 1.00 0.00 N ATOM 408 CA ALA A 27 -12.635 5.970 -23.965 1.00 0.00 C ATOM 409 C ALA A 27 -11.418 5.092 -24.261 1.00 0.00 C ATOM 410 O ALA A 27 -10.290 5.581 -24.310 1.00 0.00 O ATOM 411 CB ALA A 27 -12.259 7.255 -23.224 1.00 0.00 C ATOM 0 H ALA A 27 -13.370 5.152 -22.182 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.073 6.261 -24.920 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.541 7.821 -23.818 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.153 7.858 -23.065 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.815 7.003 -22.261 1.00 0.00 H new ATOM 417 N TYR A 28 -11.687 3.808 -24.449 1.00 0.00 N ATOM 418 CA TYR A 28 -10.629 2.856 -24.739 1.00 0.00 C ATOM 419 C TYR A 28 -10.987 1.986 -25.946 1.00 0.00 C ATOM 420 O TYR A 28 -10.268 1.976 -26.944 1.00 0.00 O ATOM 421 CB TYR A 28 -10.512 1.965 -23.501 1.00 0.00 C ATOM 422 CG TYR A 28 -9.131 1.331 -23.317 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.072 2.098 -22.878 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.946 -0.009 -23.592 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.773 1.501 -22.706 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.648 -0.606 -23.420 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.625 0.178 -22.985 1.00 0.00 C ATOM 428 OH TYR A 28 -5.398 -0.386 -22.823 1.00 0.00 O ATOM 0 H TYR A 28 -12.623 3.405 -24.406 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.699 3.376 -24.970 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.749 2.557 -22.617 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.258 1.173 -23.564 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.217 3.146 -22.663 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.775 -0.609 -23.936 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.935 2.090 -22.363 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.490 -1.653 -23.632 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.441 -1.336 -23.058 1.00 0.00 H new ATOM 438 N CYS A 29 -12.098 1.277 -25.814 1.00 0.00 N ATOM 439 CA CYS A 29 -12.562 0.407 -26.881 1.00 0.00 C ATOM 440 C CYS A 29 -13.610 1.164 -27.698 1.00 0.00 C ATOM 441 O CYS A 29 -13.761 0.925 -28.896 1.00 0.00 O ATOM 442 CB CYS A 29 -13.108 -0.915 -26.336 1.00 0.00 C ATOM 443 SG CYS A 29 -14.509 -0.593 -25.204 1.00 0.00 S ATOM 0 H CYS A 29 -12.691 1.287 -24.984 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.725 0.140 -27.526 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.434 -1.551 -27.159 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.320 -1.454 -25.809 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.151 0.277 -24.307 1.00 0.00 H new ATOM 448 N LYS A 30 -14.308 2.062 -27.019 1.00 0.00 N ATOM 449 CA LYS A 30 -15.339 2.856 -27.667 1.00 0.00 C ATOM 450 C LYS A 30 -16.702 2.202 -27.433 1.00 0.00 C ATOM 451 O LYS A 30 -17.611 2.345 -28.251 1.00 0.00 O ATOM 452 CB LYS A 30 -15.003 3.067 -29.144 1.00 0.00 C ATOM 453 CG LYS A 30 -15.590 4.382 -29.658 1.00 0.00 C ATOM 454 CD LYS A 30 -14.484 5.341 -30.102 1.00 0.00 C ATOM 455 CE LYS A 30 -14.169 6.361 -29.006 1.00 0.00 C ATOM 456 NZ LYS A 30 -13.285 5.763 -27.981 1.00 0.00 N ATOM 0 H LYS A 30 -14.180 2.258 -26.026 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.384 3.853 -27.229 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.921 3.071 -29.277 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.394 2.236 -29.732 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -16.260 4.183 -30.494 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.187 4.848 -28.875 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.585 4.776 -30.347 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.791 5.861 -31.010 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.689 7.237 -29.443 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -15.094 6.703 -28.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.753 5.802 -27.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.088 4.772 -28.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.392 6.294 -27.941 1.00 0.00 H new ATOM 470 N GLU A 31 -16.803 1.499 -26.316 1.00 0.00 N ATOM 471 CA GLU A 31 -18.040 0.823 -25.965 1.00 0.00 C ATOM 472 C GLU A 31 -18.786 1.607 -24.885 1.00 0.00 C ATOM 473 O GLU A 31 -18.192 2.021 -23.890 1.00 0.00 O ATOM 474 CB GLU A 31 -17.770 -0.614 -25.512 1.00 0.00 C ATOM 475 CG GLU A 31 -18.939 -1.532 -25.873 1.00 0.00 C ATOM 476 CD GLU A 31 -19.064 -2.682 -24.872 1.00 0.00 C ATOM 477 OE1 GLU A 31 -19.113 -2.376 -23.661 1.00 0.00 O ATOM 478 OE2 GLU A 31 -19.108 -3.840 -25.341 1.00 0.00 O ATOM 0 H GLU A 31 -16.047 1.382 -25.641 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.670 0.777 -26.853 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.857 -0.981 -25.980 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -17.606 -0.635 -24.435 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -19.865 -0.958 -25.889 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -18.795 -1.933 -26.876 1.00 0.00 H new ATOM 485 N LYS A 32 -20.078 1.790 -25.116 1.00 0.00 N ATOM 486 CA LYS A 32 -20.912 2.517 -24.175 1.00 0.00 C ATOM 487 C LYS A 32 -21.488 1.540 -23.148 1.00 0.00 C ATOM 488 O LYS A 32 -21.976 0.471 -23.511 1.00 0.00 O ATOM 489 CB LYS A 32 -21.976 3.328 -24.917 1.00 0.00 C ATOM 490 CG LYS A 32 -22.897 2.413 -25.726 1.00 0.00 C ATOM 491 CD LYS A 32 -22.652 2.575 -27.227 1.00 0.00 C ATOM 492 CE LYS A 32 -23.219 1.387 -28.006 1.00 0.00 C ATOM 493 NZ LYS A 32 -24.578 1.694 -28.505 1.00 0.00 N ATOM 0 H LYS A 32 -20.568 1.447 -25.942 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.317 3.245 -23.623 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -22.565 3.902 -24.202 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -21.494 4.045 -25.582 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -22.730 1.375 -25.437 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -23.937 2.644 -25.497 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -23.114 3.498 -27.577 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -21.582 2.662 -27.417 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -22.563 1.148 -28.843 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -23.251 0.506 -27.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -24.947 0.877 -29.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -25.205 1.900 -27.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -24.538 2.521 -29.134 1.00 0.00 H new ATOM 507 N GLY A 33 -21.413 1.942 -21.889 1.00 0.00 N ATOM 508 CA GLY A 33 -21.922 1.116 -20.808 1.00 0.00 C ATOM 509 C GLY A 33 -20.900 1.008 -19.673 1.00 0.00 C ATOM 510 O GLY A 33 -21.267 1.036 -18.499 1.00 0.00 O ATOM 0 H GLY A 33 -21.007 2.830 -21.593 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.851 1.541 -20.427 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.158 0.121 -21.186 1.00 0.00 H new ATOM 514 N HIS A 34 -19.640 0.888 -20.062 1.00 0.00 N ATOM 515 CA HIS A 34 -18.564 0.776 -19.092 1.00 0.00 C ATOM 516 C HIS A 34 -17.554 1.903 -19.316 1.00 0.00 C ATOM 517 O HIS A 34 -17.505 2.495 -20.393 1.00 0.00 O ATOM 518 CB HIS A 34 -17.925 -0.613 -19.148 1.00 0.00 C ATOM 519 CG HIS A 34 -17.094 -0.858 -20.384 1.00 0.00 C ATOM 520 ND1 HIS A 34 -17.586 -1.509 -21.502 1.00 0.00 N ATOM 521 CD2 HIS A 34 -15.800 -0.531 -20.667 1.00 0.00 C ATOM 522 CE1 HIS A 34 -16.623 -1.568 -22.410 1.00 0.00 C ATOM 523 NE2 HIS A 34 -15.517 -0.961 -21.890 1.00 0.00 N ATOM 0 H HIS A 34 -19.339 0.866 -21.036 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.964 0.888 -18.084 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.297 -0.748 -18.268 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.712 -1.366 -19.097 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -18.530 -1.880 -21.609 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -15.121 -0.011 -20.008 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -16.700 -2.017 -23.389 1.00 0.00 H new ATOM 531 N TRP A 35 -16.770 2.167 -18.279 1.00 0.00 N ATOM 532 CA TRP A 35 -15.764 3.212 -18.349 1.00 0.00 C ATOM 533 C TRP A 35 -14.434 2.562 -18.736 1.00 0.00 C ATOM 534 O TRP A 35 -14.266 1.352 -18.596 1.00 0.00 O ATOM 535 CB TRP A 35 -15.689 3.988 -17.032 1.00 0.00 C ATOM 536 CG TRP A 35 -16.599 5.217 -16.982 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.842 5.343 -17.466 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.285 6.496 -16.391 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.349 6.605 -17.232 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.373 7.328 -16.557 1.00 0.00 C ATOM 541 CE3 TRP A 35 -15.120 6.934 -15.736 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.404 8.650 -16.097 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -15.167 8.258 -15.284 1.00 0.00 C ATOM 544 CH2 TRP A 35 -16.255 9.109 -15.443 1.00 0.00 C ATOM 0 H TRP A 35 -16.812 1.675 -17.387 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.025 3.950 -19.108 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.953 3.319 -16.213 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.659 4.304 -16.866 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.379 4.556 -17.975 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.271 6.945 -17.505 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.258 6.299 -15.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -18.268 9.282 -16.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -14.297 8.646 -14.776 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -16.214 10.119 -15.064 1.00 0.00 H new ATOM 555 N ALA A 36 -13.523 3.396 -19.217 1.00 0.00 N ATOM 556 CA ALA A 36 -12.214 2.918 -19.627 1.00 0.00 C ATOM 557 C ALA A 36 -11.523 2.252 -18.435 1.00 0.00 C ATOM 558 O ALA A 36 -10.800 1.271 -18.600 1.00 0.00 O ATOM 559 CB ALA A 36 -11.400 4.082 -20.196 1.00 0.00 C ATOM 0 H ALA A 36 -13.666 4.399 -19.332 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.308 2.170 -20.414 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.418 3.723 -20.504 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.919 4.502 -21.058 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.283 4.851 -19.433 1.00 0.00 H new ATOM 565 N LYS A 37 -11.770 2.812 -17.260 1.00 0.00 N ATOM 566 CA LYS A 37 -11.181 2.285 -16.041 1.00 0.00 C ATOM 567 C LYS A 37 -11.731 0.881 -15.780 1.00 0.00 C ATOM 568 O LYS A 37 -11.214 0.156 -14.931 1.00 0.00 O ATOM 569 CB LYS A 37 -11.396 3.256 -14.878 1.00 0.00 C ATOM 570 CG LYS A 37 -10.223 4.231 -14.754 1.00 0.00 C ATOM 571 CD LYS A 37 -10.573 5.590 -15.362 1.00 0.00 C ATOM 572 CE LYS A 37 -9.486 6.053 -16.334 1.00 0.00 C ATOM 573 NZ LYS A 37 -9.920 5.849 -17.734 1.00 0.00 N ATOM 0 H LYS A 37 -12.370 3.626 -17.126 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.101 2.190 -16.150 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.321 3.812 -15.030 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.509 2.697 -13.949 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.959 4.356 -13.704 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.348 3.818 -15.256 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.528 5.524 -15.884 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.694 6.327 -14.568 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.265 7.107 -16.166 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.565 5.500 -16.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.367 6.466 -18.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.768 4.856 -18.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.930 6.081 -17.822 1.00 0.00 H new ATOM 587 N ASP A 38 -12.772 0.540 -16.524 1.00 0.00 N ATOM 588 CA ASP A 38 -13.398 -0.764 -16.383 1.00 0.00 C ATOM 589 C ASP A 38 -13.530 -1.413 -17.763 1.00 0.00 C ATOM 590 O ASP A 38 -14.442 -2.204 -17.996 1.00 0.00 O ATOM 591 CB ASP A 38 -14.799 -0.640 -15.783 1.00 0.00 C ATOM 592 CG ASP A 38 -15.188 -1.758 -14.814 1.00 0.00 C ATOM 593 OD1 ASP A 38 -14.279 -2.232 -14.098 1.00 0.00 O ATOM 594 OD2 ASP A 38 -16.387 -2.115 -14.811 1.00 0.00 O ATOM 0 H ASP A 38 -13.198 1.144 -17.227 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.775 -1.368 -15.723 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -14.871 0.314 -15.261 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.525 -0.615 -16.596 1.00 0.00 H new ATOM 599 N CYS A 39 -12.606 -1.053 -18.642 1.00 0.00 N ATOM 600 CA CYS A 39 -12.608 -1.590 -19.992 1.00 0.00 C ATOM 601 C CYS A 39 -12.196 -3.063 -19.924 1.00 0.00 C ATOM 602 O CYS A 39 -11.207 -3.405 -19.278 1.00 0.00 O ATOM 603 CB CYS A 39 -11.698 -0.786 -20.922 1.00 0.00 C ATOM 604 SG CYS A 39 -11.911 -1.351 -22.650 1.00 0.00 S ATOM 0 H CYS A 39 -11.851 -0.396 -18.445 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.610 -1.513 -20.415 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -11.934 0.276 -20.846 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.658 -0.904 -20.618 1.00 0.00 H new ATOM 0 HG CYS A 39 -13.005 -0.847 -23.139 1.00 0.00 H new ATOM 609 N PRO A 40 -12.998 -3.916 -20.616 1.00 0.00 N ATOM 610 CA PRO A 40 -12.727 -5.343 -20.640 1.00 0.00 C ATOM 611 C PRO A 40 -11.542 -5.661 -21.553 1.00 0.00 C ATOM 612 O PRO A 40 -11.168 -6.822 -21.710 1.00 0.00 O ATOM 613 CB PRO A 40 -14.025 -5.982 -21.108 1.00 0.00 C ATOM 614 CG PRO A 40 -14.822 -4.869 -21.770 1.00 0.00 C ATOM 615 CD PRO A 40 -14.178 -3.545 -21.391 1.00 0.00 C ATOM 0 HA PRO A 40 -12.436 -5.732 -19.664 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -13.830 -6.793 -21.809 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.574 -6.410 -20.269 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -14.827 -4.995 -22.853 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -15.861 -4.896 -21.441 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -13.906 -2.969 -22.276 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -14.858 -2.927 -20.805 1.00 0.00 H new ATOM 623 N LYS A 41 -10.983 -4.608 -22.132 1.00 0.00 N ATOM 624 CA LYS A 41 -9.847 -4.761 -23.025 1.00 0.00 C ATOM 625 C LYS A 41 -8.553 -4.543 -22.240 1.00 0.00 C ATOM 626 O LYS A 41 -7.478 -4.946 -22.682 1.00 0.00 O ATOM 627 CB LYS A 41 -9.992 -3.840 -24.238 1.00 0.00 C ATOM 628 CG LYS A 41 -8.793 -3.978 -25.179 1.00 0.00 C ATOM 629 CD LYS A 41 -9.103 -3.384 -26.554 1.00 0.00 C ATOM 630 CE LYS A 41 -7.982 -3.691 -27.549 1.00 0.00 C ATOM 631 NZ LYS A 41 -8.221 -4.990 -28.217 1.00 0.00 N ATOM 0 H LYS A 41 -11.296 -3.646 -22.000 1.00 0.00 H new ATOM 0 HA LYS A 41 -9.811 -5.774 -23.425 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -10.909 -4.082 -24.775 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -10.080 -2.806 -23.905 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -7.928 -3.474 -24.748 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -8.529 -5.030 -25.285 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -10.045 -3.789 -26.925 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.232 -2.305 -26.467 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.922 -2.898 -28.294 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.024 -3.713 -27.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.450 -5.182 -28.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.255 -5.746 -27.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.126 -4.956 -28.729 1.00 0.00 H new ATOM 645 N LYS A 42 -8.698 -3.906 -21.087 1.00 0.00 N ATOM 646 CA LYS A 42 -7.553 -3.629 -20.235 1.00 0.00 C ATOM 647 C LYS A 42 -6.926 -4.951 -19.787 1.00 0.00 C ATOM 648 O LYS A 42 -7.526 -5.698 -19.015 1.00 0.00 O ATOM 649 CB LYS A 42 -7.957 -2.716 -19.076 1.00 0.00 C ATOM 650 CG LYS A 42 -8.136 -1.273 -19.551 1.00 0.00 C ATOM 651 CD LYS A 42 -6.898 -0.432 -19.230 1.00 0.00 C ATOM 652 CE LYS A 42 -7.261 0.760 -18.342 1.00 0.00 C ATOM 653 NZ LYS A 42 -8.096 1.727 -19.088 1.00 0.00 N ATOM 0 H LYS A 42 -9.591 -3.574 -20.723 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.788 -3.084 -20.788 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.886 -3.075 -18.633 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.196 -2.754 -18.296 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.320 -1.260 -20.625 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.012 -0.835 -19.072 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.154 -1.051 -18.728 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.445 -0.076 -20.156 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -7.797 0.413 -17.459 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.353 1.250 -17.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.719 2.687 -18.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.084 1.488 -20.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.073 1.687 -18.735 1.00 0.00 H new