USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 159 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 447 LYS NZ :NH3+ -149:sc= -2.14! (180deg=-4!) USER MOD Single : A 449 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 452 LYS NZ :NH3+ 180:sc= 1.29 (180deg=1.29) USER MOD Single : A 455 LYS NZ :NH3+ 171:sc= -0.0158 (180deg=-0.166) USER MOD Single : A 456 SER OG : rot 180:sc= 0.00329 USER MOD Single : A 460 LYS NZ :NH3+ -156:sc= 1.2 (180deg=0.895) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0 USER MOD Single : A 467 LYS NZ :NH3+ -165:sc= -0.0345 (180deg=-0.271) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.172 -1.732 2.444 1.00 0.00 N ATOM 344 CA CYS A 446 3.448 -1.074 2.663 1.00 0.00 C ATOM 345 C CYS A 446 3.394 0.382 2.253 1.00 0.00 C ATOM 346 O CYS A 446 4.410 1.013 1.974 1.00 0.00 O ATOM 347 CB CYS A 446 4.526 -1.793 1.882 1.00 0.00 C ATOM 348 SG CYS A 446 4.734 -3.542 2.335 1.00 0.00 S ATOM 0 HA CYS A 446 3.677 -1.112 3.728 1.00 0.00 H new ATOM 0 HB2 CYS A 446 4.292 -1.730 0.819 1.00 0.00 H new ATOM 0 HB3 CYS A 446 5.474 -1.275 2.031 1.00 0.00 H new ATOM 353 N LYS A 447 2.191 0.893 2.201 1.00 0.00 N ATOM 354 CA LYS A 447 1.957 2.248 1.772 1.00 0.00 C ATOM 355 C LYS A 447 2.272 3.231 2.890 1.00 0.00 C ATOM 356 O LYS A 447 1.906 3.013 4.048 1.00 0.00 O ATOM 357 CB LYS A 447 0.507 2.390 1.324 1.00 0.00 C ATOM 358 CG LYS A 447 0.281 3.499 0.319 1.00 0.00 C ATOM 359 CD LYS A 447 0.953 3.217 -1.026 1.00 0.00 C ATOM 360 CE LYS A 447 0.177 2.203 -1.866 1.00 0.00 C ATOM 361 NZ LYS A 447 0.171 0.840 -1.266 1.00 0.00 N ATOM 0 H LYS A 447 1.346 0.382 2.455 1.00 0.00 H new ATOM 0 HA LYS A 447 2.616 2.476 0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.177 1.446 0.889 1.00 0.00 H new ATOM 0 HB3 LYS A 447 -0.117 2.573 2.199 1.00 0.00 H new ATOM 0 HG2 LYS A 447 -0.790 3.633 0.165 1.00 0.00 H new ATOM 0 HG3 LYS A 447 0.665 4.435 0.724 1.00 0.00 H new ATOM 0 HD2 LYS A 447 1.048 4.149 -1.583 1.00 0.00 H new ATOM 0 HD3 LYS A 447 1.963 2.844 -0.853 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -0.850 2.547 -1.985 1.00 0.00 H new ATOM 0 HE3 LYS A 447 0.614 2.154 -2.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 0.130 0.128 -2.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 1.038 0.703 -0.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -0.659 0.736 -0.648 1.00 0.00 H new ATOM 375 N GLY A 448 2.979 4.292 2.540 1.00 0.00 N ATOM 376 CA GLY A 448 3.360 5.296 3.508 1.00 0.00 C ATOM 377 C GLY A 448 4.558 4.880 4.333 1.00 0.00 C ATOM 378 O GLY A 448 4.697 5.287 5.486 1.00 0.00 O ATOM 0 H GLY A 448 3.299 4.477 1.590 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.586 6.228 2.990 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.518 5.495 4.171 1.00 0.00 H new ATOM 382 N LYS A 449 5.462 4.123 3.726 1.00 0.00 N ATOM 383 CA LYS A 449 6.688 3.733 4.394 1.00 0.00 C ATOM 384 C LYS A 449 7.880 4.375 3.717 1.00 0.00 C ATOM 385 O LYS A 449 7.904 4.518 2.496 1.00 0.00 O ATOM 386 CB LYS A 449 6.838 2.217 4.408 1.00 0.00 C ATOM 387 CG LYS A 449 5.825 1.540 5.305 1.00 0.00 C ATOM 388 CD LYS A 449 6.026 0.040 5.367 1.00 0.00 C ATOM 389 CE LYS A 449 7.373 -0.324 5.960 1.00 0.00 C ATOM 390 NZ LYS A 449 7.506 -1.786 6.179 1.00 0.00 N ATOM 0 H LYS A 449 5.366 3.769 2.774 1.00 0.00 H new ATOM 0 HA LYS A 449 6.642 4.080 5.426 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.731 1.836 3.393 1.00 0.00 H new ATOM 0 HB3 LYS A 449 7.843 1.958 4.741 1.00 0.00 H new ATOM 0 HG2 LYS A 449 5.897 1.956 6.310 1.00 0.00 H new ATOM 0 HG3 LYS A 449 4.820 1.755 4.942 1.00 0.00 H new ATOM 0 HD2 LYS A 449 5.233 -0.409 5.965 1.00 0.00 H new ATOM 0 HD3 LYS A 449 5.945 -0.379 4.364 1.00 0.00 H new ATOM 0 HE2 LYS A 449 8.166 0.017 5.295 1.00 0.00 H new ATOM 0 HE3 LYS A 449 7.505 0.198 6.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 8.441 -1.993 6.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 6.765 -2.108 6.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 7.406 -2.284 5.271 1.00 0.00 H new ATOM 404 N GLY A 450 8.855 4.760 4.520 1.00 0.00 N ATOM 405 CA GLY A 450 10.063 5.365 3.994 1.00 0.00 C ATOM 406 C GLY A 450 10.914 4.357 3.254 1.00 0.00 C ATOM 407 O GLY A 450 10.701 3.154 3.390 1.00 0.00 O ATOM 0 H GLY A 450 8.834 4.665 5.535 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.799 6.182 3.322 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.639 5.798 4.811 1.00 0.00 H new ATOM 411 N GLU A 451 11.858 4.841 2.456 1.00 0.00 N ATOM 412 CA GLU A 451 12.738 3.973 1.676 1.00 0.00 C ATOM 413 C GLU A 451 13.446 2.959 2.571 1.00 0.00 C ATOM 414 O GLU A 451 13.608 1.798 2.200 1.00 0.00 O ATOM 415 CB GLU A 451 13.772 4.815 0.925 1.00 0.00 C ATOM 416 CG GLU A 451 14.722 4.002 0.059 1.00 0.00 C ATOM 417 CD GLU A 451 15.969 4.772 -0.329 1.00 0.00 C ATOM 418 OE1 GLU A 451 16.229 5.839 0.265 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.712 4.301 -1.215 1.00 0.00 O ATOM 0 H GLU A 451 12.036 5.837 2.330 1.00 0.00 H new ATOM 0 HA GLU A 451 12.126 3.426 0.959 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.250 5.536 0.296 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.355 5.386 1.648 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.011 3.098 0.595 1.00 0.00 H new ATOM 0 HG3 GLU A 451 14.201 3.684 -0.844 1.00 0.00 H new ATOM 426 N LYS A 452 13.877 3.407 3.742 1.00 0.00 N ATOM 427 CA LYS A 452 14.587 2.542 4.676 1.00 0.00 C ATOM 428 C LYS A 452 13.630 1.568 5.356 1.00 0.00 C ATOM 429 O LYS A 452 13.987 0.420 5.625 1.00 0.00 O ATOM 430 CB LYS A 452 15.342 3.371 5.723 1.00 0.00 C ATOM 431 CG LYS A 452 16.631 3.993 5.203 1.00 0.00 C ATOM 432 CD LYS A 452 16.367 5.063 4.153 1.00 0.00 C ATOM 433 CE LYS A 452 17.652 5.550 3.510 1.00 0.00 C ATOM 434 NZ LYS A 452 17.403 6.650 2.543 1.00 0.00 N ATOM 0 H LYS A 452 13.748 4.365 4.069 1.00 0.00 H new ATOM 0 HA LYS A 452 15.314 1.963 4.106 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.688 4.164 6.086 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.575 2.735 6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 452 17.183 4.430 6.035 1.00 0.00 H new ATOM 0 HG3 LYS A 452 17.262 3.214 4.776 1.00 0.00 H new ATOM 0 HD2 LYS A 452 15.705 4.663 3.385 1.00 0.00 H new ATOM 0 HD3 LYS A 452 15.849 5.904 4.614 1.00 0.00 H new ATOM 0 HE2 LYS A 452 18.338 5.895 4.284 1.00 0.00 H new ATOM 0 HE3 LYS A 452 18.140 4.720 2.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 18.305 6.955 2.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 16.769 6.314 1.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 16.961 7.452 3.036 1.00 0.00 H new ATOM 448 N ASP A 453 12.409 2.021 5.609 1.00 0.00 N ATOM 449 CA ASP A 453 11.386 1.174 6.213 1.00 0.00 C ATOM 450 C ASP A 453 10.910 0.132 5.207 1.00 0.00 C ATOM 451 O ASP A 453 10.802 -1.054 5.526 1.00 0.00 O ATOM 452 CB ASP A 453 10.199 2.013 6.690 1.00 0.00 C ATOM 453 CG ASP A 453 10.594 3.027 7.744 1.00 0.00 C ATOM 454 OD1 ASP A 453 11.029 2.620 8.841 1.00 0.00 O ATOM 455 OD2 ASP A 453 10.478 4.238 7.476 1.00 0.00 O ATOM 0 H ASP A 453 12.101 2.972 5.405 1.00 0.00 H new ATOM 0 HA ASP A 453 11.824 0.670 7.075 1.00 0.00 H new ATOM 0 HB2 ASP A 453 9.759 2.531 5.838 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.431 1.354 7.094 1.00 0.00 H new ATOM 460 N CYS A 454 10.657 0.590 3.985 1.00 0.00 N ATOM 461 CA CYS A 454 10.259 -0.279 2.883 1.00 0.00 C ATOM 462 C CYS A 454 11.352 -1.315 2.606 1.00 0.00 C ATOM 463 O CYS A 454 12.529 -0.969 2.490 1.00 0.00 O ATOM 464 CB CYS A 454 10.022 0.551 1.618 1.00 0.00 C ATOM 465 SG CYS A 454 9.412 -0.410 0.191 1.00 0.00 S ATOM 0 H CYS A 454 10.722 1.576 3.731 1.00 0.00 H new ATOM 0 HA CYS A 454 9.337 -0.790 3.162 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.304 1.339 1.844 1.00 0.00 H new ATOM 0 HB3 CYS A 454 10.955 1.041 1.339 1.00 0.00 H new ATOM 470 N LYS A 455 10.965 -2.574 2.462 1.00 0.00 N ATOM 471 CA LYS A 455 11.915 -3.637 2.156 1.00 0.00 C ATOM 472 C LYS A 455 11.432 -4.439 0.959 1.00 0.00 C ATOM 473 O LYS A 455 10.248 -4.725 0.855 1.00 0.00 O ATOM 474 CB LYS A 455 12.108 -4.551 3.366 1.00 0.00 C ATOM 475 CG LYS A 455 12.827 -3.871 4.519 1.00 0.00 C ATOM 476 CD LYS A 455 14.246 -3.484 4.133 1.00 0.00 C ATOM 477 CE LYS A 455 14.899 -2.622 5.200 1.00 0.00 C ATOM 478 NZ LYS A 455 14.845 -3.255 6.544 1.00 0.00 N ATOM 0 H LYS A 455 9.998 -2.886 2.552 1.00 0.00 H new ATOM 0 HA LYS A 455 12.876 -3.185 1.912 1.00 0.00 H new ATOM 0 HB2 LYS A 455 11.134 -4.900 3.709 1.00 0.00 H new ATOM 0 HB3 LYS A 455 12.674 -5.432 3.062 1.00 0.00 H new ATOM 0 HG2 LYS A 455 12.274 -2.981 4.821 1.00 0.00 H new ATOM 0 HG3 LYS A 455 12.851 -4.539 5.380 1.00 0.00 H new ATOM 0 HD2 LYS A 455 14.840 -4.385 3.978 1.00 0.00 H new ATOM 0 HD3 LYS A 455 14.232 -2.944 3.186 1.00 0.00 H new ATOM 0 HE2 LYS A 455 15.938 -2.437 4.929 1.00 0.00 H new ATOM 0 HE3 LYS A 455 14.401 -1.653 5.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 15.431 -2.710 7.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 13.861 -3.270 6.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 15.205 -4.229 6.484 1.00 0.00 H new ATOM 492 N SER A 456 12.340 -4.710 0.028 1.00 0.00 N ATOM 493 CA SER A 456 12.005 -5.357 -1.244 1.00 0.00 C ATOM 494 C SER A 456 11.257 -6.688 -1.077 1.00 0.00 C ATOM 495 O SER A 456 10.215 -6.882 -1.709 1.00 0.00 O ATOM 496 CB SER A 456 13.277 -5.561 -2.066 1.00 0.00 C ATOM 497 OG SER A 456 14.044 -4.368 -2.103 1.00 0.00 O ATOM 0 H SER A 456 13.331 -4.489 0.130 1.00 0.00 H new ATOM 0 HA SER A 456 11.320 -4.690 -1.767 1.00 0.00 H new ATOM 0 HB2 SER A 456 13.870 -6.368 -1.635 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.017 -5.864 -3.080 1.00 0.00 H new ATOM 0 HG SER A 456 14.855 -4.517 -2.632 1.00 0.00 H new ATOM 503 N PRO A 457 11.758 -7.634 -0.245 1.00 0.00 N ATOM 504 CA PRO A 457 11.080 -8.920 -0.037 1.00 0.00 C ATOM 505 C PRO A 457 9.669 -8.720 0.503 1.00 0.00 C ATOM 506 O PRO A 457 8.777 -9.536 0.275 1.00 0.00 O ATOM 507 CB PRO A 457 11.948 -9.638 0.999 1.00 0.00 C ATOM 508 CG PRO A 457 13.277 -8.974 0.912 1.00 0.00 C ATOM 509 CD PRO A 457 12.997 -7.544 0.553 1.00 0.00 C ATOM 0 HA PRO A 457 10.973 -9.481 -0.965 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.526 -9.547 2.000 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.024 -10.703 0.781 1.00 0.00 H new ATOM 0 HG2 PRO A 457 13.811 -9.042 1.860 1.00 0.00 H new ATOM 0 HG3 PRO A 457 13.904 -9.451 0.158 1.00 0.00 H new ATOM 0 HD2 PRO A 457 12.861 -6.925 1.440 1.00 0.00 H new ATOM 0 HD3 PRO A 457 13.814 -7.105 -0.020 1.00 0.00 H new ATOM 517 N ASP A 458 9.488 -7.620 1.218 1.00 0.00 N ATOM 518 CA ASP A 458 8.194 -7.262 1.773 1.00 0.00 C ATOM 519 C ASP A 458 7.321 -6.594 0.711 1.00 0.00 C ATOM 520 O ASP A 458 6.224 -7.065 0.415 1.00 0.00 O ATOM 521 CB ASP A 458 8.387 -6.313 2.960 1.00 0.00 C ATOM 522 CG ASP A 458 7.110 -6.048 3.728 1.00 0.00 C ATOM 523 OD1 ASP A 458 6.129 -6.797 3.553 1.00 0.00 O ATOM 524 OD2 ASP A 458 7.097 -5.106 4.549 1.00 0.00 O ATOM 0 H ASP A 458 10.231 -6.954 1.429 1.00 0.00 H new ATOM 0 HA ASP A 458 7.695 -8.170 2.111 1.00 0.00 H new ATOM 0 HB2 ASP A 458 9.129 -6.736 3.637 1.00 0.00 H new ATOM 0 HB3 ASP A 458 8.788 -5.366 2.598 1.00 0.00 H new ATOM 529 N CYS A 459 7.851 -5.534 0.099 1.00 0.00 N ATOM 530 CA CYS A 459 7.144 -4.779 -0.931 1.00 0.00 C ATOM 531 C CYS A 459 8.146 -4.057 -1.835 1.00 0.00 C ATOM 532 O CYS A 459 9.301 -3.853 -1.463 1.00 0.00 O ATOM 533 CB CYS A 459 6.191 -3.759 -0.297 1.00 0.00 C ATOM 534 SG CYS A 459 4.741 -4.479 0.540 1.00 0.00 S ATOM 0 H CYS A 459 8.784 -5.176 0.305 1.00 0.00 H new ATOM 0 HA CYS A 459 6.560 -5.479 -1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 459 6.749 -3.162 0.424 1.00 0.00 H new ATOM 0 HB3 CYS A 459 5.843 -3.078 -1.073 1.00 0.00 H new ATOM 539 N LYS A 460 7.718 -3.698 -3.033 1.00 0.00 N ATOM 540 CA LYS A 460 8.605 -3.055 -3.993 1.00 0.00 C ATOM 541 C LYS A 460 8.589 -1.536 -3.838 1.00 0.00 C ATOM 542 O LYS A 460 7.526 -0.921 -3.731 1.00 0.00 O ATOM 543 CB LYS A 460 8.207 -3.433 -5.420 1.00 0.00 C ATOM 544 CG LYS A 460 9.291 -3.134 -6.442 1.00 0.00 C ATOM 545 CD LYS A 460 8.822 -3.412 -7.856 1.00 0.00 C ATOM 546 CE LYS A 460 9.982 -3.393 -8.838 1.00 0.00 C ATOM 547 NZ LYS A 460 10.757 -2.126 -8.767 1.00 0.00 N ATOM 0 H LYS A 460 6.764 -3.839 -3.366 1.00 0.00 H new ATOM 0 HA LYS A 460 9.617 -3.407 -3.794 1.00 0.00 H new ATOM 0 HB2 LYS A 460 7.967 -4.496 -5.454 1.00 0.00 H new ATOM 0 HB3 LYS A 460 7.300 -2.893 -5.693 1.00 0.00 H new ATOM 0 HG2 LYS A 460 9.592 -2.090 -6.357 1.00 0.00 H new ATOM 0 HG3 LYS A 460 10.172 -3.739 -6.225 1.00 0.00 H new ATOM 0 HD2 LYS A 460 8.328 -4.383 -7.893 1.00 0.00 H new ATOM 0 HD3 LYS A 460 8.083 -2.667 -8.149 1.00 0.00 H new ATOM 0 HE2 LYS A 460 10.644 -4.234 -8.632 1.00 0.00 H new ATOM 0 HE3 LYS A 460 9.601 -3.528 -9.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 11.248 -1.969 -9.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 10.110 -1.333 -8.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 11.456 -2.189 -7.999 1.00 0.00 H new ATOM 561 N TRP A 461 9.770 -0.931 -3.912 1.00 0.00 N ATOM 562 CA TRP A 461 9.893 0.519 -3.895 1.00 0.00 C ATOM 563 C TRP A 461 9.815 1.057 -5.319 1.00 0.00 C ATOM 564 O TRP A 461 10.670 0.743 -6.148 1.00 0.00 O ATOM 565 CB TRP A 461 11.230 0.927 -3.267 1.00 0.00 C ATOM 566 CG TRP A 461 11.340 2.389 -2.976 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.098 3.309 -3.639 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.700 3.089 -1.909 1.00 0.00 C ATOM 569 NE1 TRP A 461 11.945 4.544 -3.061 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.097 4.433 -1.993 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.823 2.712 -0.896 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.643 5.393 -1.096 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.378 3.662 -0.009 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.789 4.992 -0.112 1.00 0.00 C ATOM 0 H TRP A 461 10.658 -1.427 -3.985 1.00 0.00 H new ATOM 0 HA TRP A 461 9.079 0.936 -3.302 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.370 0.370 -2.340 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.039 0.638 -3.938 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.725 3.097 -4.492 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.391 5.405 -3.376 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.497 1.686 -0.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 10.957 6.423 -1.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.699 3.375 0.781 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.424 5.717 0.601 1.00 0.00 H new ATOM 585 N GLU A 462 8.808 1.873 -5.599 1.00 0.00 N ATOM 586 CA GLU A 462 8.657 2.450 -6.929 1.00 0.00 C ATOM 587 C GLU A 462 8.725 3.973 -6.874 1.00 0.00 C ATOM 588 O GLU A 462 7.852 4.615 -6.286 1.00 0.00 O ATOM 589 CB GLU A 462 7.334 2.014 -7.557 1.00 0.00 C ATOM 590 CG GLU A 462 7.280 0.539 -7.929 1.00 0.00 C ATOM 591 CD GLU A 462 8.252 0.179 -9.032 1.00 0.00 C ATOM 592 OE1 GLU A 462 9.477 0.197 -8.794 1.00 0.00 O ATOM 593 OE2 GLU A 462 7.794 -0.111 -10.156 1.00 0.00 O ATOM 0 H GLU A 462 8.089 2.149 -4.930 1.00 0.00 H new ATOM 0 HA GLU A 462 9.479 2.087 -7.545 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.524 2.232 -6.861 1.00 0.00 H new ATOM 0 HB3 GLU A 462 7.155 2.610 -8.452 1.00 0.00 H new ATOM 0 HG2 GLU A 462 7.499 -0.062 -7.047 1.00 0.00 H new ATOM 0 HG3 GLU A 462 6.268 0.285 -8.245 1.00 0.00 H new ATOM 600 N GLY A 463 9.745 4.532 -7.525 1.00 0.00 N ATOM 601 CA GLY A 463 9.921 5.977 -7.600 1.00 0.00 C ATOM 602 C GLY A 463 10.224 6.620 -6.258 1.00 0.00 C ATOM 603 O GLY A 463 11.326 7.122 -6.027 1.00 0.00 O ATOM 0 H GLY A 463 10.466 3.998 -8.011 1.00 0.00 H new ATOM 0 HA2 GLY A 463 10.732 6.201 -8.293 1.00 0.00 H new ATOM 0 HA3 GLY A 463 9.017 6.424 -8.013 1.00 0.00 H new ATOM 607 N GLY A 464 9.253 6.584 -5.368 1.00 0.00 N ATOM 608 CA GLY A 464 9.413 7.141 -4.046 1.00 0.00 C ATOM 609 C GLY A 464 8.252 6.762 -3.164 1.00 0.00 C ATOM 610 O GLY A 464 7.762 7.573 -2.377 1.00 0.00 O ATOM 0 H GLY A 464 8.337 6.170 -5.542 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.343 6.782 -3.605 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.488 8.227 -4.110 1.00 0.00 H new ATOM 614 N THR A 465 7.791 5.531 -3.321 1.00 0.00 N ATOM 615 CA THR A 465 6.652 5.039 -2.573 1.00 0.00 C ATOM 616 C THR A 465 6.654 3.511 -2.568 1.00 0.00 C ATOM 617 O THR A 465 7.109 2.880 -3.527 1.00 0.00 O ATOM 618 CB THR A 465 5.325 5.583 -3.159 1.00 0.00 C ATOM 619 OG1 THR A 465 4.225 5.276 -2.296 1.00 0.00 O ATOM 620 CG2 THR A 465 5.059 5.019 -4.548 1.00 0.00 C ATOM 0 H THR A 465 8.194 4.852 -3.966 1.00 0.00 H new ATOM 0 HA THR A 465 6.732 5.395 -1.546 1.00 0.00 H new ATOM 0 HB THR A 465 5.425 6.665 -3.239 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.397 5.630 -2.683 1.00 0.00 H new ATOM 0 HG21 THR A 465 4.121 5.421 -4.930 1.00 0.00 H new ATOM 0 HG22 THR A 465 5.873 5.300 -5.217 1.00 0.00 H new ATOM 0 HG23 THR A 465 4.993 3.932 -4.493 1.00 0.00 H new ATOM 628 N CYS A 466 6.312 2.933 -1.428 1.00 0.00 N ATOM 629 CA CYS A 466 6.384 1.493 -1.238 1.00 0.00 C ATOM 630 C CYS A 466 5.026 0.848 -1.524 1.00 0.00 C ATOM 631 O CYS A 466 3.981 1.418 -1.199 1.00 0.00 O ATOM 632 CB CYS A 466 6.836 1.191 0.194 1.00 0.00 C ATOM 633 SG CYS A 466 7.406 -0.517 0.479 1.00 0.00 S ATOM 0 H CYS A 466 5.978 3.446 -0.612 1.00 0.00 H new ATOM 0 HA CYS A 466 7.109 1.073 -1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.643 1.876 0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 466 6.008 1.399 0.872 1.00 0.00 H new ATOM 638 N LYS A 467 5.041 -0.298 -2.195 1.00 0.00 N ATOM 639 CA LYS A 467 3.808 -0.978 -2.571 1.00 0.00 C ATOM 640 C LYS A 467 4.041 -2.468 -2.767 1.00 0.00 C ATOM 641 O LYS A 467 5.147 -2.895 -3.091 1.00 0.00 O ATOM 642 CB LYS A 467 3.223 -0.383 -3.853 1.00 0.00 C ATOM 643 CG LYS A 467 4.189 -0.382 -5.028 1.00 0.00 C ATOM 644 CD LYS A 467 4.736 1.007 -5.293 1.00 0.00 C ATOM 645 CE LYS A 467 3.647 1.954 -5.768 1.00 0.00 C ATOM 646 NZ LYS A 467 3.064 1.531 -7.070 1.00 0.00 N ATOM 0 H LYS A 467 5.893 -0.775 -2.490 1.00 0.00 H new ATOM 0 HA LYS A 467 3.099 -0.835 -1.756 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.331 -0.945 -4.129 1.00 0.00 H new ATOM 0 HB3 LYS A 467 2.906 0.641 -3.655 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.013 -1.066 -4.824 1.00 0.00 H new ATOM 0 HG3 LYS A 467 3.681 -0.751 -5.919 1.00 0.00 H new ATOM 0 HD2 LYS A 467 5.190 1.400 -4.383 1.00 0.00 H new ATOM 0 HD3 LYS A 467 5.524 0.951 -6.044 1.00 0.00 H new ATOM 0 HE2 LYS A 467 2.858 2.004 -5.017 1.00 0.00 H new ATOM 0 HE3 LYS A 467 4.058 2.959 -5.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 2.520 2.318 -7.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 3.829 1.263 -7.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 2.435 0.716 -6.920 1.00 0.00 H new ATOM 660 N ASP A 468 2.994 -3.248 -2.536 1.00 0.00 N ATOM 661 CA ASP A 468 3.050 -4.702 -2.667 1.00 0.00 C ATOM 662 C ASP A 468 3.519 -5.128 -4.056 1.00 0.00 C ATOM 663 O ASP A 468 4.025 -6.259 -4.189 1.00 0.00 O ATOM 664 CB ASP A 468 1.673 -5.311 -2.401 1.00 0.00 C ATOM 665 CG ASP A 468 0.650 -4.923 -3.455 1.00 0.00 C ATOM 666 OD1 ASP A 468 0.337 -3.716 -3.576 1.00 0.00 O ATOM 667 OD2 ASP A 468 0.160 -5.818 -4.176 1.00 0.00 O ATOM 668 OXT ASP A 468 3.359 -4.344 -5.014 1.00 0.00 O ATOM 0 H ASP A 468 2.081 -2.893 -2.252 1.00 0.00 H new ATOM 0 HA ASP A 468 3.769 -5.064 -1.932 1.00 0.00 H new ATOM 0 HB2 ASP A 468 1.760 -6.397 -2.367 1.00 0.00 H new ATOM 0 HB3 ASP A 468 1.320 -4.989 -1.421 1.00 0.00 H new