USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=7 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 6:sc= -2.11 USER MOD Set 1.2: A 29 CYS SG : rot -53:sc= -5.66! USER MOD Set 1.3: A 34 HIS :FLIP no HE2:sc= -1.68 F(o=-13,f=-11) USER MOD Set 1.4: A 39 CYS SG : rot 103:sc= -1.52 USER MOD Single : A 25 GLN : amide:sc= -0.113 K(o=-0.11,f=-3.4!) 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+ -170:sc= 0 (180deg=-0.0492) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -148:sc= -0.931 (180deg=-2.13!) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -18.584 9.724 -24.721 1.00 0.00 N ATOM 333 CA ASP A 22 -19.672 10.214 -23.893 1.00 0.00 C ATOM 334 C ASP A 22 -19.300 10.046 -22.418 1.00 0.00 C ATOM 335 O ASP A 22 -18.345 9.343 -22.091 1.00 0.00 O ATOM 336 CB ASP A 22 -20.958 9.425 -24.149 1.00 0.00 C ATOM 337 CG ASP A 22 -22.233 10.270 -24.210 1.00 0.00 C ATOM 338 OD1 ASP A 22 -22.132 11.474 -23.891 1.00 0.00 O ATOM 339 OD2 ASP A 22 -23.279 9.691 -24.576 1.00 0.00 O ATOM 0 HA ASP A 22 -19.837 11.263 -24.140 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -20.853 8.884 -25.089 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.072 8.679 -23.362 1.00 0.00 H new ATOM 344 N ARG A 23 -20.075 10.702 -21.567 1.00 0.00 N ATOM 345 CA ARG A 23 -19.839 10.634 -20.134 1.00 0.00 C ATOM 346 C ARG A 23 -20.066 9.209 -19.626 1.00 0.00 C ATOM 347 O ARG A 23 -19.736 8.893 -18.484 1.00 0.00 O ATOM 348 CB ARG A 23 -20.763 11.591 -19.378 1.00 0.00 C ATOM 349 CG ARG A 23 -20.262 11.821 -17.951 1.00 0.00 C ATOM 350 CD ARG A 23 -18.977 12.651 -17.947 1.00 0.00 C ATOM 351 NE ARG A 23 -18.922 13.494 -16.732 1.00 0.00 N ATOM 352 CZ ARG A 23 -17.801 14.052 -16.254 1.00 0.00 C ATOM 353 NH1 ARG A 23 -16.635 13.859 -16.886 1.00 0.00 N ATOM 354 NH2 ARG A 23 -17.846 14.803 -15.145 1.00 0.00 N ATOM 0 H ARG A 23 -20.867 11.283 -21.842 1.00 0.00 H new ATOM 0 HA ARG A 23 -18.805 10.927 -19.954 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -20.818 12.543 -19.906 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -21.773 11.182 -19.352 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -21.030 12.331 -17.370 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -20.081 10.862 -17.467 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.109 11.993 -17.982 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.937 13.279 -18.837 1.00 0.00 H new ATOM 0 HE ARG A 23 -19.792 13.661 -16.226 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.601 13.288 -17.730 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.782 14.283 -16.523 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -18.734 14.950 -14.664 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.993 15.227 -14.782 1.00 0.00 H new ATOM 368 N ASP A 24 -20.629 8.387 -20.500 1.00 0.00 N ATOM 369 CA ASP A 24 -20.904 7.002 -20.154 1.00 0.00 C ATOM 370 C ASP A 24 -20.408 6.091 -21.278 1.00 0.00 C ATOM 371 O ASP A 24 -20.949 5.007 -21.488 1.00 0.00 O ATOM 372 CB ASP A 24 -22.406 6.766 -19.982 1.00 0.00 C ATOM 373 CG ASP A 24 -23.283 7.335 -21.098 1.00 0.00 C ATOM 374 OD1 ASP A 24 -23.471 6.610 -22.099 1.00 0.00 O ATOM 375 OD2 ASP A 24 -23.744 8.485 -20.927 1.00 0.00 O ATOM 0 H ASP A 24 -20.902 8.653 -21.446 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.394 6.781 -19.216 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -22.584 5.693 -19.912 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -22.721 7.203 -19.035 1.00 0.00 H new ATOM 380 N GLN A 25 -19.383 6.566 -21.971 1.00 0.00 N ATOM 381 CA GLN A 25 -18.807 5.808 -23.069 1.00 0.00 C ATOM 382 C GLN A 25 -17.329 5.520 -22.798 1.00 0.00 C ATOM 383 O GLN A 25 -16.565 6.429 -22.482 1.00 0.00 O ATOM 384 CB GLN A 25 -18.988 6.543 -24.398 1.00 0.00 C ATOM 385 CG GLN A 25 -19.472 5.589 -25.492 1.00 0.00 C ATOM 386 CD GLN A 25 -19.643 6.324 -26.824 1.00 0.00 C ATOM 387 OE1 GLN A 25 -19.852 7.524 -26.878 1.00 0.00 O ATOM 388 NE2 GLN A 25 -19.541 5.538 -27.891 1.00 0.00 N ATOM 0 H GLN A 25 -18.937 7.466 -21.793 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.334 4.857 -23.143 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.706 7.354 -24.274 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -18.043 6.997 -24.698 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -18.758 4.774 -25.611 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -20.420 5.141 -25.195 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -19.365 4.540 -27.774 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -19.639 5.933 -28.826 1.00 0.00 H new ATOM 397 N CYS A 26 -16.972 4.251 -22.932 1.00 0.00 N ATOM 398 CA CYS A 26 -15.599 3.832 -22.705 1.00 0.00 C ATOM 399 C CYS A 26 -14.699 4.590 -23.683 1.00 0.00 C ATOM 400 O CYS A 26 -14.959 4.611 -24.884 1.00 0.00 O ATOM 401 CB CYS A 26 -15.441 2.317 -22.842 1.00 0.00 C ATOM 402 SG CYS A 26 -13.677 1.856 -22.681 1.00 0.00 S ATOM 0 H CYS A 26 -17.610 3.499 -23.195 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.306 4.071 -21.683 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.029 1.811 -22.077 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.825 1.989 -23.808 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.981 2.907 -22.363 1.00 0.00 H new ATOM 407 N ALA A 27 -13.658 5.196 -23.129 1.00 0.00 N ATOM 408 CA ALA A 27 -12.717 5.953 -23.937 1.00 0.00 C ATOM 409 C ALA A 27 -11.480 5.096 -24.210 1.00 0.00 C ATOM 410 O ALA A 27 -10.362 5.607 -24.252 1.00 0.00 O ATOM 411 CB ALA A 27 -12.372 7.263 -23.225 1.00 0.00 C ATOM 0 H ALA A 27 -13.446 5.178 -22.131 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.159 6.210 -24.900 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.666 7.831 -23.831 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.280 7.849 -23.081 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.924 7.043 -22.256 1.00 0.00 H new ATOM 417 N TYR A 28 -11.722 3.806 -24.390 1.00 0.00 N ATOM 418 CA TYR A 28 -10.641 2.872 -24.660 1.00 0.00 C ATOM 419 C TYR A 28 -10.967 1.989 -25.867 1.00 0.00 C ATOM 420 O TYR A 28 -10.171 1.891 -26.799 1.00 0.00 O ATOM 421 CB TYR A 28 -10.528 1.989 -23.415 1.00 0.00 C ATOM 422 CG TYR A 28 -9.140 1.379 -23.210 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.121 2.145 -22.677 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.906 0.064 -23.556 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.814 1.571 -22.485 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.599 -0.510 -23.363 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.618 0.271 -22.837 1.00 0.00 C ATOM 428 OH TYR A 28 -5.384 -0.270 -22.655 1.00 0.00 O ATOM 0 H TYR A 28 -12.650 3.385 -24.354 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.717 3.407 -24.880 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.787 2.581 -22.537 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.261 1.185 -23.484 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.304 3.174 -22.404 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.703 -0.535 -23.972 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.008 2.159 -22.071 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.403 -1.538 -23.630 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.390 -1.205 -22.949 1.00 0.00 H new ATOM 438 N CYS A 29 -12.137 1.373 -25.810 1.00 0.00 N ATOM 439 CA CYS A 29 -12.578 0.502 -26.887 1.00 0.00 C ATOM 440 C CYS A 29 -13.702 1.209 -27.646 1.00 0.00 C ATOM 441 O CYS A 29 -13.950 0.912 -28.814 1.00 0.00 O ATOM 442 CB CYS A 29 -13.015 -0.868 -26.365 1.00 0.00 C ATOM 443 SG CYS A 29 -14.458 -0.683 -25.256 1.00 0.00 S ATOM 0 H CYS A 29 -12.794 1.459 -25.035 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.747 0.310 -27.566 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.269 -1.521 -27.200 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.192 -1.342 -25.829 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.187 0.191 -24.333 1.00 0.00 H new ATOM 448 N LYS A 30 -14.352 2.132 -26.952 1.00 0.00 N ATOM 449 CA LYS A 30 -15.445 2.883 -27.547 1.00 0.00 C ATOM 450 C LYS A 30 -16.766 2.164 -27.266 1.00 0.00 C ATOM 451 O LYS A 30 -17.724 2.299 -28.026 1.00 0.00 O ATOM 452 CB LYS A 30 -15.181 3.125 -29.035 1.00 0.00 C ATOM 453 CG LYS A 30 -13.712 3.473 -29.282 1.00 0.00 C ATOM 454 CD LYS A 30 -13.580 4.820 -29.997 1.00 0.00 C ATOM 455 CE LYS A 30 -13.390 5.959 -28.992 1.00 0.00 C ATOM 456 NZ LYS A 30 -13.748 7.256 -29.606 1.00 0.00 N ATOM 0 H LYS A 30 -14.143 2.377 -25.984 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.518 3.872 -27.094 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -15.448 2.235 -29.605 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.816 3.935 -29.393 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -13.178 3.508 -28.332 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -13.245 2.692 -29.882 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.733 4.790 -30.683 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.470 5.005 -30.598 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -14.009 5.783 -28.112 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.354 5.984 -28.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.614 8.018 -28.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.140 7.429 -30.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.743 7.234 -29.908 1.00 0.00 H new ATOM 470 N GLU A 31 -16.774 1.416 -26.173 1.00 0.00 N ATOM 471 CA GLU A 31 -17.961 0.674 -25.782 1.00 0.00 C ATOM 472 C GLU A 31 -18.796 1.493 -24.795 1.00 0.00 C ATOM 473 O GLU A 31 -18.327 1.828 -23.709 1.00 0.00 O ATOM 474 CB GLU A 31 -17.588 -0.685 -25.188 1.00 0.00 C ATOM 475 CG GLU A 31 -17.065 -1.631 -26.271 1.00 0.00 C ATOM 476 CD GLU A 31 -18.215 -2.374 -26.953 1.00 0.00 C ATOM 477 OE1 GLU A 31 -18.676 -3.373 -26.362 1.00 0.00 O ATOM 478 OE2 GLU A 31 -18.607 -1.925 -28.052 1.00 0.00 O ATOM 0 H GLU A 31 -15.977 1.307 -25.545 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.561 0.491 -26.673 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.828 -0.553 -24.417 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -18.460 -1.126 -24.704 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -16.503 -1.064 -27.013 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -16.375 -2.349 -25.829 1.00 0.00 H new ATOM 485 N LYS A 32 -20.019 1.790 -25.208 1.00 0.00 N ATOM 486 CA LYS A 32 -20.924 2.563 -24.375 1.00 0.00 C ATOM 487 C LYS A 32 -21.514 1.656 -23.293 1.00 0.00 C ATOM 488 O LYS A 32 -22.101 0.619 -23.600 1.00 0.00 O ATOM 489 CB LYS A 32 -21.980 3.262 -25.234 1.00 0.00 C ATOM 490 CG LYS A 32 -22.733 4.319 -24.424 1.00 0.00 C ATOM 491 CD LYS A 32 -23.598 5.193 -25.336 1.00 0.00 C ATOM 492 CE LYS A 32 -24.975 5.438 -24.715 1.00 0.00 C ATOM 493 NZ LYS A 32 -25.418 6.827 -24.967 1.00 0.00 N ATOM 0 H LYS A 32 -20.405 1.509 -26.109 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.384 3.360 -23.865 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -21.502 3.730 -26.095 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -22.684 2.526 -25.622 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -23.361 3.832 -23.678 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -22.022 4.943 -23.883 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -23.100 6.146 -25.512 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -23.713 4.710 -26.306 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -25.699 4.738 -25.133 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -24.935 5.252 -23.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -26.354 6.976 -24.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -24.736 7.490 -24.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -25.476 6.992 -25.992 1.00 0.00 H new ATOM 507 N GLY A 33 -21.338 2.079 -22.050 1.00 0.00 N ATOM 508 CA GLY A 33 -21.844 1.318 -20.921 1.00 0.00 C ATOM 509 C GLY A 33 -20.820 1.271 -19.787 1.00 0.00 C ATOM 510 O GLY A 33 -21.130 1.625 -18.650 1.00 0.00 O ATOM 0 H GLY A 33 -20.852 2.940 -21.800 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.770 1.767 -20.561 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.085 0.304 -21.240 1.00 0.00 H new ATOM 514 N HIS A 34 -19.620 0.831 -20.133 1.00 0.00 N ATOM 515 CA HIS A 34 -18.547 0.732 -19.159 1.00 0.00 C ATOM 516 C HIS A 34 -17.526 1.845 -19.405 1.00 0.00 C ATOM 517 O HIS A 34 -17.447 2.387 -20.506 1.00 0.00 O ATOM 518 CB HIS A 34 -17.920 -0.662 -19.178 1.00 0.00 C ATOM 519 CG HIS A 34 -17.086 -0.944 -20.406 1.00 0.00 C ATOM 520 ND1 HIS A 34 -15.871 -0.459 -20.788 1.00 0.00 N flip ATOM 521 CD2 HIS A 34 -17.490 -1.817 -21.401 1.00 0.00 C flip ATOM 522 CE1 HIS A 34 -15.547 -1.007 -21.952 1.00 0.00 C flip ATOM 523 NE2 HIS A 34 -16.550 -1.849 -22.335 1.00 0.00 N flip ATOM 0 H HIS A 34 -19.366 0.538 -21.077 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.950 0.870 -18.156 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.296 -0.780 -18.292 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.713 -1.407 -19.111 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -15.306 0.212 -20.267 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -18.414 -2.377 -21.414 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -14.639 -0.818 -22.505 1.00 0.00 H new ATOM 531 N TRP A 35 -16.768 2.151 -18.362 1.00 0.00 N ATOM 532 CA TRP A 35 -15.755 3.189 -18.452 1.00 0.00 C ATOM 533 C TRP A 35 -14.431 2.525 -18.830 1.00 0.00 C ATOM 534 O TRP A 35 -14.264 1.319 -18.654 1.00 0.00 O ATOM 535 CB TRP A 35 -15.674 3.989 -17.151 1.00 0.00 C ATOM 536 CG TRP A 35 -16.525 5.260 -17.147 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.783 5.412 -17.580 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.125 6.562 -16.666 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.223 6.710 -17.415 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.182 7.431 -16.842 1.00 0.00 C ATOM 541 CE3 TRP A 35 -14.910 6.989 -16.102 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.132 8.782 -16.480 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -14.877 8.343 -15.745 1.00 0.00 C ATOM 544 CH2 TRP A 35 -15.932 9.232 -15.915 1.00 0.00 C ATOM 0 H TRP A 35 -16.835 1.698 -17.450 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.012 3.915 -19.224 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.988 3.351 -16.325 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.634 4.260 -16.967 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.379 4.618 -18.005 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.142 7.073 -17.667 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.070 6.326 -15.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -17.974 9.442 -16.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -13.967 8.724 -15.306 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -15.827 10.264 -15.613 1.00 0.00 H new ATOM 555 N ALA A 36 -13.521 3.341 -19.341 1.00 0.00 N ATOM 556 CA ALA A 36 -12.215 2.848 -19.745 1.00 0.00 C ATOM 557 C ALA A 36 -11.511 2.229 -18.536 1.00 0.00 C ATOM 558 O ALA A 36 -10.782 1.248 -18.671 1.00 0.00 O ATOM 559 CB ALA A 36 -11.408 3.988 -20.369 1.00 0.00 C ATOM 0 H ALA A 36 -13.662 4.341 -19.485 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.317 2.070 -20.501 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.429 3.617 -20.672 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.936 4.372 -21.242 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.283 4.788 -19.639 1.00 0.00 H new ATOM 565 N LYS A 37 -11.756 2.828 -17.379 1.00 0.00 N ATOM 566 CA LYS A 37 -11.155 2.348 -16.146 1.00 0.00 C ATOM 567 C LYS A 37 -11.713 0.962 -15.817 1.00 0.00 C ATOM 568 O LYS A 37 -11.214 0.284 -14.922 1.00 0.00 O ATOM 569 CB LYS A 37 -11.346 3.371 -15.024 1.00 0.00 C ATOM 570 CG LYS A 37 -10.442 4.587 -15.231 1.00 0.00 C ATOM 571 CD LYS A 37 -11.270 5.847 -15.493 1.00 0.00 C ATOM 572 CE LYS A 37 -10.418 6.936 -16.148 1.00 0.00 C ATOM 573 NZ LYS A 37 -9.322 7.351 -15.245 1.00 0.00 N ATOM 0 H LYS A 37 -12.362 3.641 -17.270 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.077 2.237 -16.265 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.388 3.689 -14.991 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.124 2.908 -14.063 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.817 4.735 -14.350 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.771 4.407 -16.071 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.115 5.604 -16.138 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.682 6.218 -14.554 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.004 6.567 -17.086 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.042 7.796 -16.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.860 8.200 -15.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.709 7.562 -14.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.626 6.582 -15.168 1.00 0.00 H new ATOM 587 N ASP A 38 -12.744 0.583 -16.560 1.00 0.00 N ATOM 588 CA ASP A 38 -13.376 -0.710 -16.358 1.00 0.00 C ATOM 589 C ASP A 38 -13.509 -1.423 -17.704 1.00 0.00 C ATOM 590 O ASP A 38 -14.418 -2.228 -17.897 1.00 0.00 O ATOM 591 CB ASP A 38 -14.778 -0.552 -15.767 1.00 0.00 C ATOM 592 CG ASP A 38 -15.158 -1.596 -14.716 1.00 0.00 C ATOM 593 OD1 ASP A 38 -15.369 -2.760 -15.124 1.00 0.00 O ATOM 594 OD2 ASP A 38 -15.230 -1.209 -13.530 1.00 0.00 O ATOM 0 H ASP A 38 -13.157 1.148 -17.302 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.757 -1.284 -15.669 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -14.857 0.438 -15.319 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.505 -0.594 -16.578 1.00 0.00 H new ATOM 599 N CYS A 39 -12.588 -1.103 -18.602 1.00 0.00 N ATOM 600 CA CYS A 39 -12.591 -1.703 -19.925 1.00 0.00 C ATOM 601 C CYS A 39 -12.076 -3.138 -19.803 1.00 0.00 C ATOM 602 O CYS A 39 -11.044 -3.379 -19.178 1.00 0.00 O ATOM 603 CB CYS A 39 -11.767 -0.883 -20.920 1.00 0.00 C ATOM 604 SG CYS A 39 -12.008 -1.529 -22.615 1.00 0.00 S ATOM 0 H CYS A 39 -11.834 -0.435 -18.439 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.607 -1.715 -20.319 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -12.065 0.164 -20.875 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.711 -0.926 -20.653 1.00 0.00 H new ATOM 0 HG CYS A 39 -12.823 -0.752 -23.264 1.00 0.00 H new ATOM 609 N PRO A 40 -12.837 -4.077 -20.426 1.00 0.00 N ATOM 610 CA PRO A 40 -12.468 -5.482 -20.393 1.00 0.00 C ATOM 611 C PRO A 40 -11.293 -5.762 -21.331 1.00 0.00 C ATOM 612 O PRO A 40 -10.842 -6.901 -21.444 1.00 0.00 O ATOM 613 CB PRO A 40 -13.732 -6.230 -20.783 1.00 0.00 C ATOM 614 CG PRO A 40 -14.625 -5.209 -21.469 1.00 0.00 C ATOM 615 CD PRO A 40 -14.065 -3.827 -21.175 1.00 0.00 C ATOM 0 HA PRO A 40 -12.119 -5.803 -19.411 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -13.504 -7.061 -21.451 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.223 -6.652 -19.906 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -14.654 -5.388 -22.544 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -15.649 -5.291 -21.104 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -13.863 -3.278 -22.095 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -14.768 -3.230 -20.595 1.00 0.00 H new ATOM 623 N LYS A 41 -10.830 -4.704 -21.980 1.00 0.00 N ATOM 624 CA LYS A 41 -9.715 -4.822 -22.905 1.00 0.00 C ATOM 625 C LYS A 41 -8.404 -4.594 -22.149 1.00 0.00 C ATOM 626 O LYS A 41 -7.340 -5.007 -22.607 1.00 0.00 O ATOM 627 CB LYS A 41 -9.908 -3.885 -24.099 1.00 0.00 C ATOM 628 CG LYS A 41 -9.607 -4.604 -25.415 1.00 0.00 C ATOM 629 CD LYS A 41 -9.159 -3.614 -26.491 1.00 0.00 C ATOM 630 CE LYS A 41 -7.728 -3.909 -26.947 1.00 0.00 C ATOM 631 NZ LYS A 41 -7.700 -5.098 -27.828 1.00 0.00 N ATOM 0 H LYS A 41 -11.206 -3.761 -21.884 1.00 0.00 H new ATOM 0 HA LYS A 41 -9.671 -5.828 -23.323 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -10.932 -3.511 -24.111 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.254 -3.019 -23.996 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.829 -5.350 -25.256 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -10.495 -5.137 -25.754 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.835 -3.669 -27.344 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.218 -2.597 -26.102 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.324 -3.047 -27.477 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.091 -4.077 -26.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.722 -5.284 -28.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.066 -5.922 -27.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.292 -4.924 -28.665 1.00 0.00 H new ATOM 645 N LYS A 42 -8.525 -3.937 -21.005 1.00 0.00 N ATOM 646 CA LYS A 42 -7.362 -3.648 -20.182 1.00 0.00 C ATOM 647 C LYS A 42 -6.565 -4.936 -19.966 1.00 0.00 C ATOM 648 O LYS A 42 -6.984 -5.811 -19.210 1.00 0.00 O ATOM 649 CB LYS A 42 -7.785 -2.961 -18.882 1.00 0.00 C ATOM 650 CG LYS A 42 -7.759 -1.439 -19.034 1.00 0.00 C ATOM 651 CD LYS A 42 -8.003 -0.749 -17.691 1.00 0.00 C ATOM 652 CE LYS A 42 -7.167 0.526 -17.568 1.00 0.00 C ATOM 653 NZ LYS A 42 -8.040 1.697 -17.326 1.00 0.00 N ATOM 0 H LYS A 42 -9.410 -3.597 -20.628 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.701 -2.944 -20.687 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.788 -3.285 -18.604 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.118 -3.261 -18.074 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -6.796 -1.127 -19.437 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.520 -1.129 -19.750 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.061 -0.505 -17.591 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.754 -1.431 -16.878 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.453 0.422 -16.751 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.589 0.678 -18.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.617 2.541 -17.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.976 1.524 -17.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.141 1.849 -16.302 1.00 0.00 H new