USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 332 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 Single : A 422 THR OG1 : rot 180:sc= 0 USER MOD Single : A 423 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0584) USER MOD Single : A 425 SER OG : rot 180:sc= 0.321 USER MOD Single : A 426 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 427 SER OG : rot 180:sc= 0 USER MOD Single : A 432 THR OG1 : rot 180:sc= 0 USER MOD Single : A 433 GLN : amide:sc= -0.0597 X(o=-0.06,f=-0.06) USER MOD Single : A 434 THR OG1 : rot 180:sc= 0 USER MOD Single : A 435 GLN : amide:sc= -0.292 K(o=-0.29,f=-8.5!) USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 441 THR OG1 : rot 13:sc= 0.776 USER MOD Single : A 442 THR OG1 : rot 180:sc= 0 USER MOD Single : A 445 LYS NZ :NH3+ -171:sc=-0.00506 (180deg=-0.108) USER MOD Single : A 447 LYS NZ :NH3+ -161:sc= -0.0562 (180deg=-0.329) USER MOD Single : A 449 LYS NZ :NH3+ 152:sc= 1.23 (180deg=0.408) USER MOD Single : A 452 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0524) USER MOD Single : A 455 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 456 SER OG : rot 180:sc= 0 USER MOD Single : A 460 LYS NZ :NH3+ -133:sc= 1.9 (180deg=-1.04) USER MOD Single : A 465 THR OG1 : rot 68:sc= 0.0738 USER MOD Single : A 467 LYS NZ :NH3+ 173:sc= 1.22 (180deg=1.04) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 421 -40.421 -8.614 22.575 1.00 0.00 N ATOM 2 CA GLY A 421 -39.571 -9.748 22.148 1.00 0.00 C ATOM 3 C GLY A 421 -40.089 -10.404 20.886 1.00 0.00 C ATOM 4 O GLY A 421 -40.611 -9.725 20.001 1.00 0.00 O ATOM 0 HA2 GLY A 421 -38.553 -9.395 21.981 1.00 0.00 H new ATOM 0 HA3 GLY A 421 -39.525 -10.487 22.948 1.00 0.00 H new ATOM 10 N THR A 422 -39.959 -11.726 20.812 1.00 0.00 N ATOM 11 CA THR A 422 -40.407 -12.489 19.652 1.00 0.00 C ATOM 12 C THR A 422 -39.698 -12.002 18.385 1.00 0.00 C ATOM 13 O THR A 422 -40.287 -11.924 17.307 1.00 0.00 O ATOM 14 CB THR A 422 -41.939 -12.383 19.481 1.00 0.00 C ATOM 15 OG1 THR A 422 -42.576 -12.490 20.763 1.00 0.00 O ATOM 16 CG2 THR A 422 -42.471 -13.479 18.564 1.00 0.00 C ATOM 0 H THR A 422 -39.543 -12.295 21.549 1.00 0.00 H new ATOM 0 HA THR A 422 -40.152 -13.536 19.816 1.00 0.00 H new ATOM 0 HB THR A 422 -42.162 -11.416 19.030 1.00 0.00 H new ATOM 0 HG1 THR A 422 -43.547 -12.421 20.652 1.00 0.00 H new ATOM 0 HG21 THR A 422 -43.552 -13.377 18.464 1.00 0.00 H new ATOM 0 HG22 THR A 422 -42.006 -13.390 17.582 1.00 0.00 H new ATOM 0 HG23 THR A 422 -42.236 -14.455 18.989 1.00 0.00 H new ATOM 24 N LYS A 423 -38.420 -11.679 18.524 1.00 0.00 N ATOM 25 CA LYS A 423 -37.633 -11.211 17.397 1.00 0.00 C ATOM 26 C LYS A 423 -36.739 -12.327 16.872 1.00 0.00 C ATOM 27 O LYS A 423 -36.178 -13.104 17.646 1.00 0.00 O ATOM 28 CB LYS A 423 -36.801 -9.983 17.786 1.00 0.00 C ATOM 29 CG LYS A 423 -35.783 -10.243 18.883 1.00 0.00 C ATOM 30 CD LYS A 423 -35.044 -8.970 19.275 1.00 0.00 C ATOM 31 CE LYS A 423 -34.237 -8.398 18.119 1.00 0.00 C ATOM 32 NZ LYS A 423 -33.120 -9.292 17.709 1.00 0.00 N ATOM 0 H LYS A 423 -37.909 -11.733 19.405 1.00 0.00 H new ATOM 0 HA LYS A 423 -38.316 -10.916 16.601 1.00 0.00 H new ATOM 0 HB2 LYS A 423 -36.280 -9.616 16.902 1.00 0.00 H new ATOM 0 HB3 LYS A 423 -37.474 -9.190 18.111 1.00 0.00 H new ATOM 0 HG2 LYS A 423 -36.287 -10.656 19.757 1.00 0.00 H new ATOM 0 HG3 LYS A 423 -35.066 -10.991 18.545 1.00 0.00 H new ATOM 0 HD2 LYS A 423 -35.762 -8.226 19.619 1.00 0.00 H new ATOM 0 HD3 LYS A 423 -34.378 -9.181 20.112 1.00 0.00 H new ATOM 0 HE2 LYS A 423 -34.896 -8.231 17.267 1.00 0.00 H new ATOM 0 HE3 LYS A 423 -33.834 -7.427 18.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 423 -32.530 -8.809 17.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 423 -32.541 -9.528 18.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 423 -33.507 -10.165 17.298 1.00 0.00 H new ATOM 46 N ALA A 424 -36.654 -12.434 15.557 1.00 0.00 N ATOM 47 CA ALA A 424 -35.858 -13.469 14.913 1.00 0.00 C ATOM 48 C ALA A 424 -35.239 -12.925 13.634 1.00 0.00 C ATOM 49 O ALA A 424 -35.278 -13.571 12.581 1.00 0.00 O ATOM 50 CB ALA A 424 -36.714 -14.695 14.624 1.00 0.00 C ATOM 0 H ALA A 424 -37.132 -11.810 14.907 1.00 0.00 H new ATOM 0 HA ALA A 424 -35.055 -13.770 15.586 1.00 0.00 H new ATOM 0 HB1 ALA A 424 -36.104 -15.459 14.143 1.00 0.00 H new ATOM 0 HB2 ALA A 424 -37.116 -15.087 15.558 1.00 0.00 H new ATOM 0 HB3 ALA A 424 -37.536 -14.418 13.964 1.00 0.00 H new ATOM 56 N SER A 425 -34.729 -11.701 13.730 1.00 0.00 N ATOM 57 CA SER A 425 -34.120 -11.012 12.603 1.00 0.00 C ATOM 58 C SER A 425 -35.152 -10.794 11.487 1.00 0.00 C ATOM 59 O SER A 425 -36.345 -10.619 11.764 1.00 0.00 O ATOM 60 CB SER A 425 -32.900 -11.804 12.107 1.00 0.00 C ATOM 61 OG SER A 425 -32.092 -11.031 11.232 1.00 0.00 O ATOM 0 H SER A 425 -34.728 -11.160 14.595 1.00 0.00 H new ATOM 0 HA SER A 425 -33.775 -10.028 12.922 1.00 0.00 H new ATOM 0 HB2 SER A 425 -32.305 -12.128 12.961 1.00 0.00 H new ATOM 0 HB3 SER A 425 -33.235 -12.704 11.592 1.00 0.00 H new ATOM 0 HG SER A 425 -31.325 -11.565 10.938 1.00 0.00 H new ATOM 67 N LYS A 426 -34.692 -10.763 10.240 1.00 0.00 N ATOM 68 CA LYS A 426 -35.561 -10.500 9.099 1.00 0.00 C ATOM 69 C LYS A 426 -34.852 -10.855 7.800 1.00 0.00 C ATOM 70 O LYS A 426 -33.676 -10.530 7.621 1.00 0.00 O ATOM 71 CB LYS A 426 -36.012 -9.025 9.077 1.00 0.00 C ATOM 72 CG LYS A 426 -34.883 -8.001 8.922 1.00 0.00 C ATOM 73 CD LYS A 426 -34.041 -7.871 10.185 1.00 0.00 C ATOM 74 CE LYS A 426 -32.888 -6.901 9.998 1.00 0.00 C ATOM 75 NZ LYS A 426 -31.942 -6.936 11.144 1.00 0.00 N ATOM 0 H LYS A 426 -33.714 -10.918 9.994 1.00 0.00 H new ATOM 0 HA LYS A 426 -36.448 -11.126 9.197 1.00 0.00 H new ATOM 0 HB2 LYS A 426 -36.719 -8.890 8.258 1.00 0.00 H new ATOM 0 HB3 LYS A 426 -36.550 -8.812 10.001 1.00 0.00 H new ATOM 0 HG2 LYS A 426 -34.243 -8.293 8.090 1.00 0.00 H new ATOM 0 HG3 LYS A 426 -35.309 -7.030 8.671 1.00 0.00 H new ATOM 0 HD2 LYS A 426 -34.671 -7.533 11.008 1.00 0.00 H new ATOM 0 HD3 LYS A 426 -33.651 -8.850 10.464 1.00 0.00 H new ATOM 0 HE2 LYS A 426 -32.354 -7.144 9.079 1.00 0.00 H new ATOM 0 HE3 LYS A 426 -33.279 -5.890 9.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 426 -31.170 -6.260 10.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 426 -32.445 -6.679 12.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 426 -31.549 -7.894 11.240 1.00 0.00 H new ATOM 89 N SER A 427 -35.563 -11.570 6.927 1.00 0.00 N ATOM 90 CA SER A 427 -35.030 -12.031 5.643 1.00 0.00 C ATOM 91 C SER A 427 -33.911 -13.064 5.822 1.00 0.00 C ATOM 92 O SER A 427 -33.103 -12.985 6.749 1.00 0.00 O ATOM 93 CB SER A 427 -34.551 -10.847 4.803 1.00 0.00 C ATOM 94 OG SER A 427 -35.641 -10.005 4.461 1.00 0.00 O ATOM 0 H SER A 427 -36.531 -11.848 7.091 1.00 0.00 H new ATOM 0 HA SER A 427 -35.842 -12.528 5.112 1.00 0.00 H new ATOM 0 HB2 SER A 427 -33.805 -10.278 5.358 1.00 0.00 H new ATOM 0 HB3 SER A 427 -34.066 -11.209 3.897 1.00 0.00 H new ATOM 0 HG SER A 427 -35.317 -9.251 3.925 1.00 0.00 H new ATOM 100 N GLY A 428 -33.916 -14.073 4.964 1.00 0.00 N ATOM 101 CA GLY A 428 -32.944 -15.140 5.061 1.00 0.00 C ATOM 102 C GLY A 428 -31.533 -14.662 4.792 1.00 0.00 C ATOM 103 O GLY A 428 -31.286 -13.962 3.808 1.00 0.00 O ATOM 0 H GLY A 428 -34.581 -14.171 4.197 1.00 0.00 H new ATOM 0 HA2 GLY A 428 -32.991 -15.582 6.056 1.00 0.00 H new ATOM 0 HA3 GLY A 428 -33.200 -15.926 4.351 1.00 0.00 H new ATOM 107 N VAL A 429 -30.613 -15.026 5.674 1.00 0.00 N ATOM 108 CA VAL A 429 -29.216 -14.643 5.535 1.00 0.00 C ATOM 109 C VAL A 429 -28.355 -15.443 6.511 1.00 0.00 C ATOM 110 O VAL A 429 -28.671 -15.540 7.698 1.00 0.00 O ATOM 111 CB VAL A 429 -29.008 -13.121 5.764 1.00 0.00 C ATOM 112 CG1 VAL A 429 -29.519 -12.687 7.132 1.00 0.00 C ATOM 113 CG2 VAL A 429 -27.541 -12.743 5.593 1.00 0.00 C ATOM 0 H VAL A 429 -30.812 -15.591 6.500 1.00 0.00 H new ATOM 0 HA VAL A 429 -28.912 -14.867 4.513 1.00 0.00 H new ATOM 0 HB VAL A 429 -29.591 -12.592 5.009 1.00 0.00 H new ATOM 0 HG11 VAL A 429 -29.357 -11.616 7.258 1.00 0.00 H new ATOM 0 HG12 VAL A 429 -30.584 -12.905 7.208 1.00 0.00 H new ATOM 0 HG13 VAL A 429 -28.981 -13.229 7.910 1.00 0.00 H new ATOM 0 HG21 VAL A 429 -27.419 -11.672 5.758 1.00 0.00 H new ATOM 0 HG22 VAL A 429 -26.937 -13.292 6.315 1.00 0.00 H new ATOM 0 HG23 VAL A 429 -27.216 -12.994 4.583 1.00 0.00 H new ATOM 123 N PRO A 430 -27.307 -16.105 6.008 1.00 0.00 N ATOM 124 CA PRO A 430 -26.427 -16.917 6.839 1.00 0.00 C ATOM 125 C PRO A 430 -25.480 -16.057 7.666 1.00 0.00 C ATOM 126 O PRO A 430 -24.725 -15.248 7.123 1.00 0.00 O ATOM 127 CB PRO A 430 -25.649 -17.751 5.823 1.00 0.00 C ATOM 128 CG PRO A 430 -25.635 -16.928 4.583 1.00 0.00 C ATOM 129 CD PRO A 430 -26.912 -16.131 4.588 1.00 0.00 C ATOM 0 HA PRO A 430 -26.978 -17.518 7.562 1.00 0.00 H new ATOM 0 HB2 PRO A 430 -24.637 -17.956 6.172 1.00 0.00 H new ATOM 0 HB3 PRO A 430 -26.129 -18.715 5.652 1.00 0.00 H new ATOM 0 HG2 PRO A 430 -24.766 -16.270 4.563 1.00 0.00 H new ATOM 0 HG3 PRO A 430 -25.575 -17.561 3.697 1.00 0.00 H new ATOM 0 HD2 PRO A 430 -26.757 -15.125 4.198 1.00 0.00 H new ATOM 0 HD3 PRO A 430 -27.677 -16.599 3.969 1.00 0.00 H new ATOM 137 N VAL A 431 -25.526 -16.227 8.977 1.00 0.00 N ATOM 138 CA VAL A 431 -24.651 -15.479 9.865 1.00 0.00 C ATOM 139 C VAL A 431 -23.236 -16.045 9.820 1.00 0.00 C ATOM 140 O VAL A 431 -23.050 -17.263 9.856 1.00 0.00 O ATOM 141 CB VAL A 431 -25.174 -15.470 11.320 1.00 0.00 C ATOM 142 CG1 VAL A 431 -26.429 -14.619 11.428 1.00 0.00 C ATOM 143 CG2 VAL A 431 -25.446 -16.886 11.811 1.00 0.00 C ATOM 0 H VAL A 431 -26.158 -16.874 9.449 1.00 0.00 H new ATOM 0 HA VAL A 431 -24.637 -14.448 9.513 1.00 0.00 H new ATOM 0 HB VAL A 431 -24.402 -15.035 11.955 1.00 0.00 H new ATOM 0 HG11 VAL A 431 -26.784 -14.623 12.459 1.00 0.00 H new ATOM 0 HG12 VAL A 431 -26.202 -13.596 11.127 1.00 0.00 H new ATOM 0 HG13 VAL A 431 -27.202 -15.026 10.776 1.00 0.00 H new ATOM 0 HG21 VAL A 431 -25.813 -16.851 12.837 1.00 0.00 H new ATOM 0 HG22 VAL A 431 -26.196 -17.355 11.173 1.00 0.00 H new ATOM 0 HG23 VAL A 431 -24.524 -17.467 11.775 1.00 0.00 H new ATOM 153 N THR A 432 -22.259 -15.155 9.681 1.00 0.00 N ATOM 154 CA THR A 432 -20.852 -15.532 9.579 1.00 0.00 C ATOM 155 C THR A 432 -20.541 -16.176 8.224 1.00 0.00 C ATOM 156 O THR A 432 -21.194 -17.133 7.798 1.00 0.00 O ATOM 157 CB THR A 432 -20.441 -16.482 10.727 1.00 0.00 C ATOM 158 OG1 THR A 432 -20.739 -15.870 11.992 1.00 0.00 O ATOM 159 CG2 THR A 432 -18.958 -16.820 10.665 1.00 0.00 C ATOM 0 H THR A 432 -22.420 -14.149 9.636 1.00 0.00 H new ATOM 0 HA THR A 432 -20.268 -14.615 9.664 1.00 0.00 H new ATOM 0 HB THR A 432 -21.007 -17.407 10.617 1.00 0.00 H new ATOM 0 HG1 THR A 432 -20.479 -16.475 12.718 1.00 0.00 H new ATOM 0 HG21 THR A 432 -18.703 -17.490 11.486 1.00 0.00 H new ATOM 0 HG22 THR A 432 -18.735 -17.308 9.716 1.00 0.00 H new ATOM 0 HG23 THR A 432 -18.372 -15.904 10.748 1.00 0.00 H new ATOM 167 N GLN A 433 -19.516 -15.656 7.562 1.00 0.00 N ATOM 168 CA GLN A 433 -19.085 -16.177 6.273 1.00 0.00 C ATOM 169 C GLN A 433 -17.629 -15.806 6.037 1.00 0.00 C ATOM 170 O GLN A 433 -16.778 -16.679 5.864 1.00 0.00 O ATOM 171 CB GLN A 433 -19.960 -15.620 5.143 1.00 0.00 C ATOM 172 CG GLN A 433 -19.708 -16.277 3.793 1.00 0.00 C ATOM 173 CD GLN A 433 -20.205 -17.709 3.746 1.00 0.00 C ATOM 174 OE1 GLN A 433 -21.409 -17.963 3.820 1.00 0.00 O ATOM 175 NE2 GLN A 433 -19.286 -18.655 3.632 1.00 0.00 N ATOM 0 H GLN A 433 -18.964 -14.868 7.900 1.00 0.00 H new ATOM 0 HA GLN A 433 -19.187 -17.262 6.280 1.00 0.00 H new ATOM 0 HB2 GLN A 433 -21.009 -15.750 5.410 1.00 0.00 H new ATOM 0 HB3 GLN A 433 -19.784 -14.548 5.054 1.00 0.00 H new ATOM 0 HG2 GLN A 433 -20.201 -15.698 3.012 1.00 0.00 H new ATOM 0 HG3 GLN A 433 -18.640 -16.259 3.577 1.00 0.00 H new ATOM 0 HE21 GLN A 433 -18.299 -18.403 3.574 1.00 0.00 H new ATOM 0 HE22 GLN A 433 -19.565 -19.636 3.603 1.00 0.00 H new ATOM 184 N THR A 434 -17.339 -14.518 6.164 1.00 0.00 N ATOM 185 CA THR A 434 -15.977 -14.010 6.079 1.00 0.00 C ATOM 186 C THR A 434 -15.884 -12.622 6.704 1.00 0.00 C ATOM 187 O THR A 434 -16.591 -11.698 6.296 1.00 0.00 O ATOM 188 CB THR A 434 -15.473 -13.930 4.620 1.00 0.00 C ATOM 189 OG1 THR A 434 -16.573 -13.728 3.722 1.00 0.00 O ATOM 190 CG2 THR A 434 -14.704 -15.180 4.226 1.00 0.00 C ATOM 0 H THR A 434 -18.041 -13.797 6.329 1.00 0.00 H new ATOM 0 HA THR A 434 -15.348 -14.713 6.625 1.00 0.00 H new ATOM 0 HB THR A 434 -14.793 -13.081 4.552 1.00 0.00 H new ATOM 0 HG1 THR A 434 -16.239 -13.678 2.802 1.00 0.00 H new ATOM 0 HG21 THR A 434 -14.365 -15.088 3.194 1.00 0.00 H new ATOM 0 HG22 THR A 434 -13.842 -15.299 4.882 1.00 0.00 H new ATOM 0 HG23 THR A 434 -15.353 -16.051 4.319 1.00 0.00 H new ATOM 198 N GLN A 435 -14.999 -12.475 7.681 1.00 0.00 N ATOM 199 CA GLN A 435 -14.784 -11.188 8.328 1.00 0.00 C ATOM 200 C GLN A 435 -14.046 -10.246 7.381 1.00 0.00 C ATOM 201 O GLN A 435 -14.230 -9.029 7.420 1.00 0.00 O ATOM 202 CB GLN A 435 -14.010 -11.352 9.645 1.00 0.00 C ATOM 203 CG GLN A 435 -12.518 -11.651 9.496 1.00 0.00 C ATOM 204 CD GLN A 435 -12.221 -13.035 8.943 1.00 0.00 C ATOM 205 OE1 GLN A 435 -12.398 -13.299 7.752 1.00 0.00 O ATOM 206 NE2 GLN A 435 -11.783 -13.928 9.810 1.00 0.00 N ATOM 0 H GLN A 435 -14.418 -13.231 8.043 1.00 0.00 H new ATOM 0 HA GLN A 435 -15.756 -10.756 8.568 1.00 0.00 H new ATOM 0 HB2 GLN A 435 -14.124 -10.439 10.230 1.00 0.00 H new ATOM 0 HB3 GLN A 435 -14.469 -12.157 10.219 1.00 0.00 H new ATOM 0 HG2 GLN A 435 -12.071 -10.904 8.839 1.00 0.00 H new ATOM 0 HG3 GLN A 435 -12.038 -11.548 10.469 1.00 0.00 H new ATOM 0 HE21 GLN A 435 -11.650 -13.668 10.787 1.00 0.00 H new ATOM 0 HE22 GLN A 435 -11.577 -14.879 9.503 1.00 0.00 H new ATOM 215 N THR A 436 -13.229 -10.835 6.518 1.00 0.00 N ATOM 216 CA THR A 436 -12.475 -10.094 5.524 1.00 0.00 C ATOM 217 C THR A 436 -11.884 -11.070 4.514 1.00 0.00 C ATOM 218 O THR A 436 -11.438 -12.155 4.888 1.00 0.00 O ATOM 219 CB THR A 436 -11.354 -9.246 6.174 1.00 0.00 C ATOM 220 OG1 THR A 436 -10.693 -8.450 5.186 1.00 0.00 O ATOM 221 CG2 THR A 436 -10.333 -10.115 6.897 1.00 0.00 C ATOM 0 H THR A 436 -13.072 -11.843 6.490 1.00 0.00 H new ATOM 0 HA THR A 436 -13.151 -9.404 5.019 1.00 0.00 H new ATOM 0 HB THR A 436 -11.827 -8.596 6.910 1.00 0.00 H new ATOM 0 HG1 THR A 436 -9.988 -7.918 5.612 1.00 0.00 H new ATOM 0 HG21 THR A 436 -9.564 -9.482 7.339 1.00 0.00 H new ATOM 0 HG22 THR A 436 -10.830 -10.683 7.683 1.00 0.00 H new ATOM 0 HG23 THR A 436 -9.873 -10.803 6.187 1.00 0.00 H new ATOM 229 N ALA A 437 -12.006 -10.747 3.233 1.00 0.00 N ATOM 230 CA ALA A 437 -11.573 -11.647 2.174 1.00 0.00 C ATOM 231 C ALA A 437 -11.473 -10.910 0.849 1.00 0.00 C ATOM 232 O ALA A 437 -12.308 -10.057 0.534 1.00 0.00 O ATOM 233 CB ALA A 437 -12.531 -12.824 2.047 1.00 0.00 C ATOM 0 H ALA A 437 -12.402 -9.867 2.903 1.00 0.00 H new ATOM 0 HA ALA A 437 -10.585 -12.026 2.436 1.00 0.00 H new ATOM 0 HB1 ALA A 437 -12.191 -13.486 1.250 1.00 0.00 H new ATOM 0 HB2 ALA A 437 -12.559 -13.373 2.988 1.00 0.00 H new ATOM 0 HB3 ALA A 437 -13.530 -12.456 1.812 1.00 0.00 H new ATOM 239 N GLY A 438 -10.443 -11.227 0.085 1.00 0.00 N ATOM 240 CA GLY A 438 -10.255 -10.602 -1.203 1.00 0.00 C ATOM 241 C GLY A 438 -8.847 -10.779 -1.725 1.00 0.00 C ATOM 242 O GLY A 438 -8.652 -11.066 -2.908 1.00 0.00 O ATOM 0 H GLY A 438 -9.729 -11.911 0.336 1.00 0.00 H new ATOM 0 HA2 GLY A 438 -10.961 -11.026 -1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 438 -10.480 -9.538 -1.125 1.00 0.00 H new ATOM 246 N ALA A 439 -7.869 -10.543 -0.849 1.00 0.00 N ATOM 247 CA ALA A 439 -6.455 -10.604 -1.211 1.00 0.00 C ATOM 248 C ALA A 439 -6.158 -9.626 -2.339 1.00 0.00 C ATOM 249 O ALA A 439 -5.625 -9.997 -3.386 1.00 0.00 O ATOM 250 CB ALA A 439 -6.046 -12.019 -1.597 1.00 0.00 C ATOM 0 H ALA A 439 -8.036 -10.305 0.129 1.00 0.00 H new ATOM 0 HA ALA A 439 -5.866 -10.318 -0.339 1.00 0.00 H new ATOM 0 HB1 ALA A 439 -4.989 -12.033 -1.861 1.00 0.00 H new ATOM 0 HB2 ALA A 439 -6.218 -12.690 -0.755 1.00 0.00 H new ATOM 0 HB3 ALA A 439 -6.638 -12.349 -2.451 1.00 0.00 H new ATOM 256 N ASP A 440 -6.593 -8.391 -2.147 1.00 0.00 N ATOM 257 CA ASP A 440 -6.461 -7.357 -3.159 1.00 0.00 C ATOM 258 C ASP A 440 -6.509 -5.989 -2.497 1.00 0.00 C ATOM 259 O ASP A 440 -7.116 -5.835 -1.434 1.00 0.00 O ATOM 260 CB ASP A 440 -7.580 -7.494 -4.201 1.00 0.00 C ATOM 261 CG ASP A 440 -7.482 -6.484 -5.329 1.00 0.00 C ATOM 262 OD1 ASP A 440 -7.801 -5.296 -5.106 1.00 0.00 O ATOM 263 OD2 ASP A 440 -7.078 -6.871 -6.446 1.00 0.00 O ATOM 0 H ASP A 440 -7.046 -8.078 -1.288 1.00 0.00 H new ATOM 0 HA ASP A 440 -5.504 -7.468 -3.669 1.00 0.00 H new ATOM 0 HB2 ASP A 440 -7.554 -8.500 -4.621 1.00 0.00 H new ATOM 0 HB3 ASP A 440 -8.544 -7.381 -3.705 1.00 0.00 H new ATOM 268 N THR A 441 -5.789 -5.035 -3.077 1.00 0.00 N ATOM 269 CA THR A 441 -5.676 -3.692 -2.523 1.00 0.00 C ATOM 270 C THR A 441 -4.835 -3.709 -1.244 1.00 0.00 C ATOM 271 O THR A 441 -5.260 -3.252 -0.178 1.00 0.00 O ATOM 272 CB THR A 441 -7.063 -3.066 -2.252 1.00 0.00 C ATOM 273 OG1 THR A 441 -7.917 -3.276 -3.386 1.00 0.00 O ATOM 274 CG2 THR A 441 -6.950 -1.571 -1.981 1.00 0.00 C ATOM 0 H THR A 441 -5.268 -5.171 -3.943 1.00 0.00 H new ATOM 0 HA THR A 441 -5.175 -3.071 -3.265 1.00 0.00 H new ATOM 0 HB THR A 441 -7.485 -3.548 -1.370 1.00 0.00 H new ATOM 0 HG1 THR A 441 -7.508 -3.935 -3.986 1.00 0.00 H new ATOM 0 HG21 THR A 441 -7.942 -1.159 -1.794 1.00 0.00 H new ATOM 0 HG22 THR A 441 -6.318 -1.406 -1.108 1.00 0.00 H new ATOM 0 HG23 THR A 441 -6.509 -1.077 -2.847 1.00 0.00 H new ATOM 282 N THR A 442 -3.610 -4.196 -1.380 1.00 0.00 N ATOM 283 CA THR A 442 -2.653 -4.204 -0.284 1.00 0.00 C ATOM 284 C THR A 442 -1.972 -2.837 -0.193 1.00 0.00 C ATOM 285 O THR A 442 -0.781 -2.697 -0.481 1.00 0.00 O ATOM 286 CB THR A 442 -1.599 -5.313 -0.490 1.00 0.00 C ATOM 287 OG1 THR A 442 -2.251 -6.541 -0.842 1.00 0.00 O ATOM 288 CG2 THR A 442 -0.765 -5.529 0.763 1.00 0.00 C ATOM 0 H THR A 442 -3.253 -4.595 -2.248 1.00 0.00 H new ATOM 0 HA THR A 442 -3.182 -4.407 0.647 1.00 0.00 H new ATOM 0 HB THR A 442 -0.934 -4.997 -1.294 1.00 0.00 H new ATOM 0 HG1 THR A 442 -1.579 -7.242 -0.974 1.00 0.00 H new ATOM 0 HG21 THR A 442 -0.033 -6.317 0.582 1.00 0.00 H new ATOM 0 HG22 THR A 442 -0.247 -4.605 1.019 1.00 0.00 H new ATOM 0 HG23 THR A 442 -1.416 -5.821 1.587 1.00 0.00 H new ATOM 296 N ALA A 443 -2.791 -1.812 0.006 1.00 0.00 N ATOM 297 CA ALA A 443 -2.344 -0.429 -0.077 1.00 0.00 C ATOM 298 C ALA A 443 -1.406 -0.048 1.067 1.00 0.00 C ATOM 299 O ALA A 443 -0.184 -0.126 0.931 1.00 0.00 O ATOM 300 CB ALA A 443 -3.548 0.501 -0.114 1.00 0.00 C ATOM 0 H ALA A 443 -3.781 -1.916 0.229 1.00 0.00 H new ATOM 0 HA ALA A 443 -1.773 -0.323 -0.999 1.00 0.00 H new ATOM 0 HB1 ALA A 443 -3.208 1.535 -0.176 1.00 0.00 H new ATOM 0 HB2 ALA A 443 -4.161 0.268 -0.985 1.00 0.00 H new ATOM 0 HB3 ALA A 443 -4.139 0.367 0.792 1.00 0.00 H new ATOM 306 N GLU A 444 -1.974 0.451 2.161 1.00 0.00 N ATOM 307 CA GLU A 444 -1.186 1.003 3.255 1.00 0.00 C ATOM 308 C GLU A 444 -0.556 -0.084 4.126 1.00 0.00 C ATOM 309 O GLU A 444 0.011 0.196 5.183 1.00 0.00 O ATOM 310 CB GLU A 444 -2.060 1.951 4.075 1.00 0.00 C ATOM 311 CG GLU A 444 -1.317 2.758 5.124 1.00 0.00 C ATOM 312 CD GLU A 444 -2.225 3.721 5.855 1.00 0.00 C ATOM 313 OE1 GLU A 444 -3.240 3.270 6.426 1.00 0.00 O ATOM 314 OE2 GLU A 444 -1.939 4.936 5.856 1.00 0.00 O ATOM 0 H GLU A 444 -2.982 0.484 2.312 1.00 0.00 H new ATOM 0 HA GLU A 444 -0.352 1.562 2.832 1.00 0.00 H new ATOM 0 HB2 GLU A 444 -2.561 2.640 3.395 1.00 0.00 H new ATOM 0 HB3 GLU A 444 -2.838 1.369 4.569 1.00 0.00 H new ATOM 0 HG2 GLU A 444 -0.856 2.080 5.842 1.00 0.00 H new ATOM 0 HG3 GLU A 444 -0.510 3.314 4.647 1.00 0.00 H new ATOM 321 N LYS A 445 -0.373 -1.232 3.521 1.00 0.00 N ATOM 322 CA LYS A 445 0.514 -2.233 4.081 1.00 0.00 C ATOM 323 C LYS A 445 1.927 -1.880 3.660 1.00 0.00 C ATOM 324 O LYS A 445 2.870 -1.975 4.436 1.00 0.00 O ATOM 325 CB LYS A 445 0.152 -3.637 3.593 1.00 0.00 C ATOM 326 CG LYS A 445 -1.194 -4.146 4.099 1.00 0.00 C ATOM 327 CD LYS A 445 -1.214 -4.295 5.615 1.00 0.00 C ATOM 328 CE LYS A 445 -0.124 -5.234 6.113 1.00 0.00 C ATOM 329 NZ LYS A 445 -0.215 -6.585 5.497 1.00 0.00 N ATOM 0 H LYS A 445 -0.822 -1.500 2.645 1.00 0.00 H new ATOM 0 HA LYS A 445 0.422 -2.239 5.167 1.00 0.00 H new ATOM 0 HB2 LYS A 445 0.143 -3.640 2.503 1.00 0.00 H new ATOM 0 HB3 LYS A 445 0.932 -4.331 3.907 1.00 0.00 H new ATOM 0 HG2 LYS A 445 -1.981 -3.457 3.792 1.00 0.00 H new ATOM 0 HG3 LYS A 445 -1.415 -5.108 3.637 1.00 0.00 H new ATOM 0 HD2 LYS A 445 -1.087 -3.316 6.077 1.00 0.00 H new ATOM 0 HD3 LYS A 445 -2.188 -4.672 5.929 1.00 0.00 H new ATOM 0 HE2 LYS A 445 0.852 -4.802 5.893 1.00 0.00 H new ATOM 0 HE3 LYS A 445 -0.195 -5.326 7.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 445 0.446 -7.230 5.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 445 -1.185 -6.947 5.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 445 0.030 -6.524 4.488 1.00 0.00 H new ATOM 343 N CYS A 446 2.029 -1.373 2.440 1.00 0.00 N ATOM 344 CA CYS A 446 3.290 -0.902 1.897 1.00 0.00 C ATOM 345 C CYS A 446 3.316 0.621 1.852 1.00 0.00 C ATOM 346 O CYS A 446 4.368 1.236 2.007 1.00 0.00 O ATOM 347 CB CYS A 446 3.497 -1.464 0.490 1.00 0.00 C ATOM 348 SG CYS A 446 3.380 -3.279 0.382 1.00 0.00 S ATOM 0 H CYS A 446 1.240 -1.278 1.801 1.00 0.00 H new ATOM 0 HA CYS A 446 4.096 -1.248 2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 446 2.756 -1.024 -0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 446 4.477 -1.153 0.128 1.00 0.00 H new ATOM 353 N LYS A 447 2.167 1.224 1.561 1.00 0.00 N ATOM 354 CA LYS A 447 2.083 2.666 1.395 1.00 0.00 C ATOM 355 C LYS A 447 2.396 3.385 2.701 1.00 0.00 C ATOM 356 O LYS A 447 1.797 3.105 3.742 1.00 0.00 O ATOM 357 CB LYS A 447 0.688 3.057 0.897 1.00 0.00 C ATOM 358 CG LYS A 447 0.577 4.492 0.407 1.00 0.00 C ATOM 359 CD LYS A 447 1.562 4.771 -0.719 1.00 0.00 C ATOM 360 CE LYS A 447 1.212 6.044 -1.465 1.00 0.00 C ATOM 361 NZ LYS A 447 -0.062 5.912 -2.219 1.00 0.00 N ATOM 0 H LYS A 447 1.282 0.733 1.436 1.00 0.00 H new ATOM 0 HA LYS A 447 2.824 2.969 0.655 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.403 2.386 0.087 1.00 0.00 H new ATOM 0 HB3 LYS A 447 -0.029 2.905 1.704 1.00 0.00 H new ATOM 0 HG2 LYS A 447 -0.439 4.682 0.060 1.00 0.00 H new ATOM 0 HG3 LYS A 447 0.764 5.176 1.234 1.00 0.00 H new ATOM 0 HD2 LYS A 447 2.569 4.854 -0.310 1.00 0.00 H new ATOM 0 HD3 LYS A 447 1.568 3.931 -1.414 1.00 0.00 H new ATOM 0 HE2 LYS A 447 1.131 6.869 -0.757 1.00 0.00 H new ATOM 0 HE3 LYS A 447 2.018 6.294 -2.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -0.109 6.648 -2.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -0.105 4.974 -2.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -0.864 6.021 -1.567 1.00 0.00 H new ATOM 375 N GLY A 448 3.314 4.332 2.623 1.00 0.00 N ATOM 376 CA GLY A 448 3.666 5.130 3.779 1.00 0.00 C ATOM 377 C GLY A 448 4.571 4.404 4.754 1.00 0.00 C ATOM 378 O GLY A 448 4.451 4.582 5.968 1.00 0.00 O ATOM 0 H GLY A 448 3.827 4.565 1.773 1.00 0.00 H new ATOM 0 HA2 GLY A 448 4.160 6.042 3.445 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.755 5.432 4.295 1.00 0.00 H new ATOM 382 N LYS A 449 5.541 3.665 4.234 1.00 0.00 N ATOM 383 CA LYS A 449 6.539 3.032 5.088 1.00 0.00 C ATOM 384 C LYS A 449 7.815 3.857 5.113 1.00 0.00 C ATOM 385 O LYS A 449 8.389 4.108 6.171 1.00 0.00 O ATOM 386 CB LYS A 449 6.868 1.614 4.620 1.00 0.00 C ATOM 387 CG LYS A 449 5.713 0.641 4.749 1.00 0.00 C ATOM 388 CD LYS A 449 6.183 -0.799 4.634 1.00 0.00 C ATOM 389 CE LYS A 449 6.972 -1.227 5.863 1.00 0.00 C ATOM 390 NZ LYS A 449 7.302 -2.677 5.850 1.00 0.00 N ATOM 0 H LYS A 449 5.659 3.489 3.236 1.00 0.00 H new ATOM 0 HA LYS A 449 6.115 2.975 6.090 1.00 0.00 H new ATOM 0 HB2 LYS A 449 7.185 1.650 3.578 1.00 0.00 H new ATOM 0 HB3 LYS A 449 7.713 1.238 5.197 1.00 0.00 H new ATOM 0 HG2 LYS A 449 5.218 0.788 5.709 1.00 0.00 H new ATOM 0 HG3 LYS A 449 4.974 0.847 3.974 1.00 0.00 H new ATOM 0 HD2 LYS A 449 5.322 -1.455 4.506 1.00 0.00 H new ATOM 0 HD3 LYS A 449 6.803 -0.911 3.745 1.00 0.00 H new ATOM 0 HE2 LYS A 449 7.894 -0.648 5.919 1.00 0.00 H new ATOM 0 HE3 LYS A 449 6.396 -0.997 6.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 8.179 -2.838 6.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 6.526 -3.214 6.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 7.433 -2.994 4.868 1.00 0.00 H new ATOM 404 N GLY A 450 8.276 4.228 3.933 1.00 0.00 N ATOM 405 CA GLY A 450 9.531 4.943 3.814 1.00 0.00 C ATOM 406 C GLY A 450 10.639 4.026 3.346 1.00 0.00 C ATOM 407 O GLY A 450 10.549 2.814 3.521 1.00 0.00 O ATOM 0 H GLY A 450 7.802 4.047 3.048 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.417 5.769 3.112 1.00 0.00 H new ATOM 0 HA3 GLY A 450 9.798 5.378 4.777 1.00 0.00 H new ATOM 411 N GLU A 451 11.645 4.587 2.696 1.00 0.00 N ATOM 412 CA GLU A 451 12.749 3.806 2.146 1.00 0.00 C ATOM 413 C GLU A 451 13.473 3.015 3.238 1.00 0.00 C ATOM 414 O GLU A 451 13.831 1.853 3.040 1.00 0.00 O ATOM 415 CB GLU A 451 13.721 4.737 1.427 1.00 0.00 C ATOM 416 CG GLU A 451 15.015 4.075 0.990 1.00 0.00 C ATOM 417 CD GLU A 451 15.990 5.062 0.387 1.00 0.00 C ATOM 418 OE1 GLU A 451 15.677 5.644 -0.672 1.00 0.00 O ATOM 419 OE2 GLU A 451 17.072 5.272 0.974 1.00 0.00 O ATOM 0 H GLU A 451 11.723 5.591 2.533 1.00 0.00 H new ATOM 0 HA GLU A 451 12.343 3.085 1.436 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.225 5.153 0.550 1.00 0.00 H new ATOM 0 HB3 GLU A 451 13.959 5.573 2.085 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.479 3.587 1.848 1.00 0.00 H new ATOM 0 HG3 GLU A 451 14.794 3.295 0.261 1.00 0.00 H new ATOM 426 N LYS A 452 13.655 3.634 4.398 1.00 0.00 N ATOM 427 CA LYS A 452 14.324 2.983 5.520 1.00 0.00 C ATOM 428 C LYS A 452 13.332 2.172 6.357 1.00 0.00 C ATOM 429 O LYS A 452 13.461 2.068 7.577 1.00 0.00 O ATOM 430 CB LYS A 452 15.032 4.024 6.387 1.00 0.00 C ATOM 431 CG LYS A 452 16.068 4.840 5.625 1.00 0.00 C ATOM 432 CD LYS A 452 17.136 3.948 5.016 1.00 0.00 C ATOM 433 CE LYS A 452 18.098 4.734 4.140 1.00 0.00 C ATOM 434 NZ LYS A 452 18.824 5.785 4.903 1.00 0.00 N ATOM 0 H LYS A 452 13.348 4.588 4.588 1.00 0.00 H new ATOM 0 HA LYS A 452 15.067 2.293 5.121 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.289 4.699 6.811 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.519 3.520 7.222 1.00 0.00 H new ATOM 0 HG2 LYS A 452 15.576 5.411 4.838 1.00 0.00 H new ATOM 0 HG3 LYS A 452 16.533 5.560 6.298 1.00 0.00 H new ATOM 0 HD2 LYS A 452 17.692 3.452 5.812 1.00 0.00 H new ATOM 0 HD3 LYS A 452 16.661 3.166 4.423 1.00 0.00 H new ATOM 0 HE2 LYS A 452 18.819 4.050 3.691 1.00 0.00 H new ATOM 0 HE3 LYS A 452 17.546 5.197 3.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 19.551 6.215 4.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 18.153 6.517 5.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 19.276 5.359 5.737 1.00 0.00 H new ATOM 448 N ASP A 453 12.391 1.546 5.670 1.00 0.00 N ATOM 449 CA ASP A 453 11.397 0.687 6.302 1.00 0.00 C ATOM 450 C ASP A 453 10.860 -0.290 5.266 1.00 0.00 C ATOM 451 O ASP A 453 10.829 -1.499 5.486 1.00 0.00 O ATOM 452 CB ASP A 453 10.253 1.524 6.886 1.00 0.00 C ATOM 453 CG ASP A 453 9.272 0.707 7.710 1.00 0.00 C ATOM 454 OD1 ASP A 453 9.529 -0.491 7.943 1.00 0.00 O ATOM 455 OD2 ASP A 453 8.244 1.266 8.154 1.00 0.00 O ATOM 0 H ASP A 453 12.293 1.618 4.657 1.00 0.00 H new ATOM 0 HA ASP A 453 11.862 0.137 7.120 1.00 0.00 H new ATOM 0 HB2 ASP A 453 10.671 2.314 7.510 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.716 2.011 6.072 1.00 0.00 H new ATOM 460 N CYS A 454 10.542 0.245 4.095 1.00 0.00 N ATOM 461 CA CYS A 454 10.116 -0.558 2.961 1.00 0.00 C ATOM 462 C CYS A 454 11.241 -1.493 2.525 1.00 0.00 C ATOM 463 O CYS A 454 12.295 -1.046 2.075 1.00 0.00 O ATOM 464 CB CYS A 454 9.718 0.362 1.800 1.00 0.00 C ATOM 465 SG CYS A 454 8.942 -0.490 0.390 1.00 0.00 S ATOM 0 H CYS A 454 10.573 1.247 3.906 1.00 0.00 H new ATOM 0 HA CYS A 454 9.256 -1.160 3.254 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.029 1.120 2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 454 10.607 0.885 1.447 1.00 0.00 H new ATOM 470 N LYS A 455 11.002 -2.788 2.650 1.00 0.00 N ATOM 471 CA LYS A 455 11.977 -3.789 2.243 1.00 0.00 C ATOM 472 C LYS A 455 11.574 -4.367 0.901 1.00 0.00 C ATOM 473 O LYS A 455 10.392 -4.517 0.642 1.00 0.00 O ATOM 474 CB LYS A 455 12.071 -4.901 3.285 1.00 0.00 C ATOM 475 CG LYS A 455 12.427 -4.402 4.674 1.00 0.00 C ATOM 476 CD LYS A 455 12.446 -5.540 5.677 1.00 0.00 C ATOM 477 CE LYS A 455 12.738 -5.047 7.081 1.00 0.00 C ATOM 478 NZ LYS A 455 12.741 -6.161 8.064 1.00 0.00 N ATOM 0 H LYS A 455 10.138 -3.173 3.032 1.00 0.00 H new ATOM 0 HA LYS A 455 12.956 -3.317 2.157 1.00 0.00 H new ATOM 0 HB2 LYS A 455 11.117 -5.427 3.330 1.00 0.00 H new ATOM 0 HB3 LYS A 455 12.820 -5.625 2.965 1.00 0.00 H new ATOM 0 HG2 LYS A 455 13.403 -3.918 4.650 1.00 0.00 H new ATOM 0 HG3 LYS A 455 11.705 -3.648 4.989 1.00 0.00 H new ATOM 0 HD2 LYS A 455 11.484 -6.052 5.664 1.00 0.00 H new ATOM 0 HD3 LYS A 455 13.200 -6.271 5.384 1.00 0.00 H new ATOM 0 HE2 LYS A 455 13.705 -4.545 7.097 1.00 0.00 H new ATOM 0 HE3 LYS A 455 11.991 -4.308 7.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 12.944 -5.786 9.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 11.810 -6.624 8.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 13.471 -6.853 7.802 1.00 0.00 H new ATOM 492 N SER A 456 12.539 -4.621 0.031 1.00 0.00 N ATOM 493 CA SER A 456 12.245 -5.083 -1.325 1.00 0.00 C ATOM 494 C SER A 456 11.394 -6.361 -1.350 1.00 0.00 C ATOM 495 O SER A 456 10.376 -6.398 -2.045 1.00 0.00 O ATOM 496 CB SER A 456 13.545 -5.280 -2.105 1.00 0.00 C ATOM 497 OG SER A 456 14.322 -4.096 -2.088 1.00 0.00 O ATOM 0 H SER A 456 13.533 -4.517 0.235 1.00 0.00 H new ATOM 0 HA SER A 456 11.648 -4.308 -1.806 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.115 -6.101 -1.671 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.319 -5.558 -3.134 1.00 0.00 H new ATOM 0 HG SER A 456 15.151 -4.241 -2.590 1.00 0.00 H new ATOM 503 N PRO A 457 11.765 -7.429 -0.605 1.00 0.00 N ATOM 504 CA PRO A 457 10.952 -8.648 -0.554 1.00 0.00 C ATOM 505 C PRO A 457 9.585 -8.366 0.059 1.00 0.00 C ATOM 506 O PRO A 457 8.580 -8.983 -0.301 1.00 0.00 O ATOM 507 CB PRO A 457 11.760 -9.594 0.343 1.00 0.00 C ATOM 508 CG PRO A 457 12.645 -8.705 1.146 1.00 0.00 C ATOM 509 CD PRO A 457 12.956 -7.531 0.264 1.00 0.00 C ATOM 0 HA PRO A 457 10.760 -9.063 -1.543 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.106 -10.183 0.985 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.343 -10.299 -0.251 1.00 0.00 H new ATOM 0 HG2 PRO A 457 12.149 -8.385 2.063 1.00 0.00 H new ATOM 0 HG3 PRO A 457 13.557 -9.224 1.441 1.00 0.00 H new ATOM 0 HD2 PRO A 457 13.108 -6.621 0.845 1.00 0.00 H new ATOM 0 HD3 PRO A 457 13.864 -7.694 -0.317 1.00 0.00 H new ATOM 517 N ASP A 458 9.568 -7.410 0.975 1.00 0.00 N ATOM 518 CA ASP A 458 8.355 -6.997 1.661 1.00 0.00 C ATOM 519 C ASP A 458 7.414 -6.229 0.733 1.00 0.00 C ATOM 520 O ASP A 458 6.249 -6.593 0.591 1.00 0.00 O ATOM 521 CB ASP A 458 8.723 -6.139 2.877 1.00 0.00 C ATOM 522 CG ASP A 458 7.522 -5.496 3.536 1.00 0.00 C ATOM 523 OD1 ASP A 458 6.571 -6.223 3.895 1.00 0.00 O ATOM 524 OD2 ASP A 458 7.538 -4.261 3.728 1.00 0.00 O ATOM 0 H ASP A 458 10.400 -6.896 1.264 1.00 0.00 H new ATOM 0 HA ASP A 458 7.827 -7.892 1.990 1.00 0.00 H new ATOM 0 HB2 ASP A 458 9.242 -6.759 3.608 1.00 0.00 H new ATOM 0 HB3 ASP A 458 9.420 -5.360 2.567 1.00 0.00 H new ATOM 529 N CYS A 459 7.938 -5.199 0.076 1.00 0.00 N ATOM 530 CA CYS A 459 7.154 -4.358 -0.825 1.00 0.00 C ATOM 531 C CYS A 459 8.089 -3.683 -1.826 1.00 0.00 C ATOM 532 O CYS A 459 9.257 -3.445 -1.524 1.00 0.00 O ATOM 533 CB CYS A 459 6.386 -3.286 -0.042 1.00 0.00 C ATOM 534 SG CYS A 459 5.148 -3.915 1.146 1.00 0.00 S ATOM 0 H CYS A 459 8.917 -4.923 0.152 1.00 0.00 H new ATOM 0 HA CYS A 459 6.434 -4.986 -1.349 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.105 -2.672 0.500 1.00 0.00 H new ATOM 0 HB3 CYS A 459 5.882 -2.633 -0.754 1.00 0.00 H new ATOM 539 N LYS A 460 7.617 -3.450 -3.039 1.00 0.00 N ATOM 540 CA LYS A 460 8.477 -2.882 -4.069 1.00 0.00 C ATOM 541 C LYS A 460 8.584 -1.370 -3.912 1.00 0.00 C ATOM 542 O LYS A 460 7.585 -0.652 -3.991 1.00 0.00 O ATOM 543 CB LYS A 460 7.961 -3.225 -5.473 1.00 0.00 C ATOM 544 CG LYS A 460 7.448 -4.652 -5.621 1.00 0.00 C ATOM 545 CD LYS A 460 8.467 -5.682 -5.159 1.00 0.00 C ATOM 546 CE LYS A 460 7.859 -7.074 -5.122 1.00 0.00 C ATOM 547 NZ LYS A 460 6.605 -7.105 -4.322 1.00 0.00 N ATOM 0 H LYS A 460 6.659 -3.641 -3.334 1.00 0.00 H new ATOM 0 HA LYS A 460 9.468 -3.320 -3.948 1.00 0.00 H new ATOM 0 HB2 LYS A 460 7.158 -2.534 -5.731 1.00 0.00 H new ATOM 0 HB3 LYS A 460 8.764 -3.064 -6.192 1.00 0.00 H new ATOM 0 HG2 LYS A 460 6.530 -4.768 -5.044 1.00 0.00 H new ATOM 0 HG3 LYS A 460 7.194 -4.838 -6.665 1.00 0.00 H new ATOM 0 HD2 LYS A 460 9.326 -5.675 -5.830 1.00 0.00 H new ATOM 0 HD3 LYS A 460 8.834 -5.416 -4.168 1.00 0.00 H new ATOM 0 HE2 LYS A 460 7.651 -7.407 -6.139 1.00 0.00 H new ATOM 0 HE3 LYS A 460 8.579 -7.774 -4.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 6.628 -7.916 -3.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 6.520 -6.225 -3.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 5.789 -7.196 -4.960 1.00 0.00 H new ATOM 561 N TRP A 461 9.809 -0.886 -3.769 1.00 0.00 N ATOM 562 CA TRP A 461 10.069 0.543 -3.730 1.00 0.00 C ATOM 563 C TRP A 461 10.259 1.039 -5.156 1.00 0.00 C ATOM 564 O TRP A 461 11.245 0.692 -5.808 1.00 0.00 O ATOM 565 CB TRP A 461 11.326 0.826 -2.899 1.00 0.00 C ATOM 566 CG TRP A 461 11.556 2.276 -2.591 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.542 3.074 -3.097 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.816 3.091 -1.675 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.443 4.338 -2.570 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.394 4.371 -1.693 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.713 2.864 -0.846 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.910 5.420 -0.913 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.238 3.905 -0.072 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.834 5.167 -0.111 1.00 0.00 C ATOM 0 H TRP A 461 10.642 -1.467 -3.678 1.00 0.00 H new ATOM 0 HA TRP A 461 9.229 1.062 -3.267 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.257 0.275 -1.961 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.194 0.439 -3.433 1.00 0.00 H new ATOM 0 HD1 TRP A 461 13.291 2.757 -3.808 1.00 0.00 H new ATOM 0 HE1 TRP A 461 13.052 5.124 -2.796 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.241 1.893 -0.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.369 6.397 -0.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.390 3.740 0.575 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.436 5.959 0.506 1.00 0.00 H new ATOM 585 N GLU A 462 9.275 1.751 -5.678 1.00 0.00 N ATOM 586 CA GLU A 462 9.311 2.172 -7.070 1.00 0.00 C ATOM 587 C GLU A 462 8.638 3.529 -7.228 1.00 0.00 C ATOM 588 O GLU A 462 7.574 3.771 -6.654 1.00 0.00 O ATOM 589 CB GLU A 462 8.628 1.111 -7.943 1.00 0.00 C ATOM 590 CG GLU A 462 8.931 1.236 -9.428 1.00 0.00 C ATOM 591 CD GLU A 462 7.841 1.948 -10.203 1.00 0.00 C ATOM 592 OE1 GLU A 462 6.758 2.203 -9.634 1.00 0.00 O ATOM 593 OE2 GLU A 462 8.053 2.231 -11.400 1.00 0.00 O ATOM 0 H GLU A 462 8.446 2.049 -5.164 1.00 0.00 H new ATOM 0 HA GLU A 462 10.347 2.274 -7.393 1.00 0.00 H new ATOM 0 HB2 GLU A 462 8.937 0.123 -7.603 1.00 0.00 H new ATOM 0 HB3 GLU A 462 7.550 1.176 -7.797 1.00 0.00 H new ATOM 0 HG2 GLU A 462 9.870 1.775 -9.556 1.00 0.00 H new ATOM 0 HG3 GLU A 462 9.075 0.240 -9.848 1.00 0.00 H new ATOM 600 N GLY A 463 9.328 4.444 -7.902 1.00 0.00 N ATOM 601 CA GLY A 463 8.847 5.807 -8.031 1.00 0.00 C ATOM 602 C GLY A 463 8.780 6.509 -6.690 1.00 0.00 C ATOM 603 O GLY A 463 7.895 7.333 -6.454 1.00 0.00 O ATOM 0 H GLY A 463 10.219 4.263 -8.364 1.00 0.00 H new ATOM 0 HA2 GLY A 463 9.504 6.363 -8.700 1.00 0.00 H new ATOM 0 HA3 GLY A 463 7.858 5.802 -8.488 1.00 0.00 H new ATOM 607 N GLY A 464 9.702 6.148 -5.797 1.00 0.00 N ATOM 608 CA GLY A 464 9.715 6.705 -4.456 1.00 0.00 C ATOM 609 C GLY A 464 8.484 6.321 -3.663 1.00 0.00 C ATOM 610 O GLY A 464 8.090 7.018 -2.726 1.00 0.00 O ATOM 0 H GLY A 464 10.445 5.474 -5.983 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.605 6.360 -3.930 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.781 7.791 -4.517 1.00 0.00 H new ATOM 614 N THR A 465 7.868 5.214 -4.050 1.00 0.00 N ATOM 615 CA THR A 465 6.651 4.751 -3.418 1.00 0.00 C ATOM 616 C THR A 465 6.754 3.269 -3.087 1.00 0.00 C ATOM 617 O THR A 465 7.190 2.466 -3.915 1.00 0.00 O ATOM 618 CB THR A 465 5.438 4.991 -4.331 1.00 0.00 C ATOM 619 OG1 THR A 465 5.362 6.378 -4.692 1.00 0.00 O ATOM 620 CG2 THR A 465 4.144 4.569 -3.651 1.00 0.00 C ATOM 0 H THR A 465 8.199 4.617 -4.808 1.00 0.00 H new ATOM 0 HA THR A 465 6.516 5.316 -2.496 1.00 0.00 H new ATOM 0 HB THR A 465 5.568 4.385 -5.228 1.00 0.00 H new ATOM 0 HG1 THR A 465 6.116 6.606 -5.275 1.00 0.00 H new ATOM 0 HG21 THR A 465 3.304 4.751 -4.322 1.00 0.00 H new ATOM 0 HG22 THR A 465 4.190 3.508 -3.407 1.00 0.00 H new ATOM 0 HG23 THR A 465 4.009 5.146 -2.736 1.00 0.00 H new ATOM 628 N CYS A 466 6.362 2.913 -1.876 1.00 0.00 N ATOM 629 CA CYS A 466 6.377 1.524 -1.449 1.00 0.00 C ATOM 630 C CYS A 466 5.047 0.871 -1.807 1.00 0.00 C ATOM 631 O CYS A 466 3.987 1.357 -1.407 1.00 0.00 O ATOM 632 CB CYS A 466 6.630 1.458 0.059 1.00 0.00 C ATOM 633 SG CYS A 466 6.956 -0.215 0.704 1.00 0.00 S ATOM 0 H CYS A 466 6.028 3.568 -1.169 1.00 0.00 H new ATOM 0 HA CYS A 466 7.176 0.985 -1.958 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.480 2.097 0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.764 1.870 0.577 1.00 0.00 H new ATOM 638 N LYS A 467 5.088 -0.159 -2.647 1.00 0.00 N ATOM 639 CA LYS A 467 3.864 -0.780 -3.145 1.00 0.00 C ATOM 640 C LYS A 467 4.129 -2.172 -3.708 1.00 0.00 C ATOM 641 O LYS A 467 5.180 -2.417 -4.298 1.00 0.00 O ATOM 642 CB LYS A 467 3.217 0.110 -4.211 1.00 0.00 C ATOM 643 CG LYS A 467 4.165 0.548 -5.315 1.00 0.00 C ATOM 644 CD LYS A 467 3.483 1.495 -6.287 1.00 0.00 C ATOM 645 CE LYS A 467 4.428 1.949 -7.389 1.00 0.00 C ATOM 646 NZ LYS A 467 4.848 0.826 -8.270 1.00 0.00 N ATOM 0 H LYS A 467 5.949 -0.579 -2.996 1.00 0.00 H new ATOM 0 HA LYS A 467 3.179 -0.888 -2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.380 -0.427 -4.658 1.00 0.00 H new ATOM 0 HB3 LYS A 467 2.806 0.996 -3.728 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.035 1.038 -4.877 1.00 0.00 H new ATOM 0 HG3 LYS A 467 4.529 -0.327 -5.853 1.00 0.00 H new ATOM 0 HD2 LYS A 467 2.618 1.001 -6.730 1.00 0.00 H new ATOM 0 HD3 LYS A 467 3.110 2.365 -5.746 1.00 0.00 H new ATOM 0 HE2 LYS A 467 3.940 2.716 -7.990 1.00 0.00 H new ATOM 0 HE3 LYS A 467 5.310 2.407 -6.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 5.393 1.200 -9.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 5.439 0.163 -7.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 4.006 0.329 -8.625 1.00 0.00 H new ATOM 660 N ASP A 468 3.154 -3.064 -3.503 1.00 0.00 N ATOM 661 CA ASP A 468 3.216 -4.461 -3.949 1.00 0.00 C ATOM 662 C ASP A 468 4.195 -5.262 -3.099 1.00 0.00 C ATOM 663 O ASP A 468 5.413 -5.025 -3.201 1.00 0.00 O ATOM 664 CB ASP A 468 3.589 -4.560 -5.431 1.00 0.00 C ATOM 665 CG ASP A 468 3.507 -5.979 -5.971 1.00 0.00 C ATOM 666 OD1 ASP A 468 4.274 -6.855 -5.519 1.00 0.00 O ATOM 667 OD2 ASP A 468 2.667 -6.226 -6.859 1.00 0.00 O ATOM 668 OXT ASP A 468 3.738 -6.132 -2.330 1.00 0.00 O ATOM 0 H ASP A 468 2.288 -2.833 -3.016 1.00 0.00 H new ATOM 0 HA ASP A 468 2.221 -4.887 -3.824 1.00 0.00 H new ATOM 0 HB2 ASP A 468 2.926 -3.918 -6.011 1.00 0.00 H new ATOM 0 HB3 ASP A 468 4.602 -4.182 -5.571 1.00 0.00 H new TER 673 ASP A 468