USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 289 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 53 LYS NZ :NH3+ -106:sc= 1.18 (180deg=-0.0627) USER MOD Set 1.2: A 57 CYS SG : rot 81:sc= 1.59 USER MOD Set 2.1: A 30 LYS NZ :NH3+ -134:sc=-0.00589 (180deg=-0.396) USER MOD Set 2.2: A 54 TYR OH : rot 180:sc= 0.0328 USER MOD Set 3.1: A 36 CYS SG : rot -101:sc= -0.631 USER MOD Set 3.2: A 47 CYS SG : rot -27:sc= 1.05 USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= -0.0573 (180deg=-0.273) USER MOD Single : A 35 THR OG1 : rot 79:sc= 1.3 USER MOD Single : A 40 ASN : amide:sc= -0.0272 X(o=-0.027,f=0) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.082 F(o=-1.5!,f=-0.082) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ -165:sc= -0.0866 (180deg=-0.357) USER MOD Single : A 58 MET CE :methyl -102:sc= -0.517 (180deg=-3.05!) USER MOD Single : A 59 LYS NZ :NH3+ -163:sc= -0.0423 (180deg=-0.331) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 399 N LYS A 27 -3.399 3.193 -6.004 1.00 0.00 N ATOM 400 CA LYS A 27 -3.875 2.228 -6.990 1.00 0.00 C ATOM 401 C LYS A 27 -3.879 0.803 -6.425 1.00 0.00 C ATOM 402 O LYS A 27 -4.879 0.094 -6.548 1.00 0.00 O ATOM 403 CB LYS A 27 -3.022 2.292 -8.260 1.00 0.00 C ATOM 404 CG LYS A 27 -3.033 3.656 -8.933 1.00 0.00 C ATOM 405 CD LYS A 27 -2.063 3.711 -10.104 1.00 0.00 C ATOM 406 CE LYS A 27 -2.494 2.787 -11.233 1.00 0.00 C ATOM 407 NZ LYS A 27 -3.821 3.170 -11.788 1.00 0.00 N ATOM 0 HA LYS A 27 -4.902 2.492 -7.241 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.994 2.027 -8.011 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.381 1.544 -8.967 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.040 3.881 -9.283 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.770 4.424 -8.205 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.998 4.734 -10.475 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.066 3.431 -9.765 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.748 2.811 -12.027 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.536 1.761 -10.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.959 2.707 -12.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.571 2.869 -11.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.861 4.202 -11.910 1.00 0.00 H new ATOM 421 N PRO A 28 -2.769 0.351 -5.797 1.00 0.00 N ATOM 422 CA PRO A 28 -2.693 -0.998 -5.223 1.00 0.00 C ATOM 423 C PRO A 28 -3.707 -1.199 -4.102 1.00 0.00 C ATOM 424 O PRO A 28 -4.300 -2.271 -3.971 1.00 0.00 O ATOM 425 CB PRO A 28 -1.263 -1.089 -4.672 1.00 0.00 C ATOM 426 CG PRO A 28 -0.513 0.007 -5.350 1.00 0.00 C ATOM 427 CD PRO A 28 -1.513 1.097 -5.595 1.00 0.00 C ATOM 0 HA PRO A 28 -2.919 -1.765 -5.964 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.249 -0.964 -3.589 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.819 -2.061 -4.887 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.308 0.362 -4.727 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.076 -0.340 -6.286 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.581 1.781 -4.749 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.253 1.695 -6.468 1.00 0.00 H new ATOM 435 N GLU A 29 -3.905 -0.157 -3.298 1.00 0.00 N ATOM 436 CA GLU A 29 -4.842 -0.209 -2.189 1.00 0.00 C ATOM 437 C GLU A 29 -6.260 -0.478 -2.678 1.00 0.00 C ATOM 438 O GLU A 29 -7.034 -1.171 -2.017 1.00 0.00 O ATOM 439 CB GLU A 29 -4.796 1.103 -1.411 1.00 0.00 C ATOM 440 CG GLU A 29 -3.646 1.184 -0.421 1.00 0.00 C ATOM 441 CD GLU A 29 -2.291 1.175 -1.102 1.00 0.00 C ATOM 442 OE1 GLU A 29 -1.752 0.074 -1.339 1.00 0.00 O ATOM 443 OE2 GLU A 29 -1.767 2.270 -1.396 1.00 0.00 O ATOM 0 H GLU A 29 -3.424 0.737 -3.399 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.551 -1.030 -1.533 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.717 1.931 -2.116 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.736 1.230 -0.874 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.745 2.093 0.172 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.707 0.344 0.271 1.00 0.00 H new ATOM 450 N LYS A 30 -6.597 0.075 -3.838 1.00 0.00 N ATOM 451 CA LYS A 30 -7.923 -0.110 -4.414 1.00 0.00 C ATOM 452 C LYS A 30 -8.170 -1.580 -4.732 1.00 0.00 C ATOM 453 O LYS A 30 -9.218 -2.130 -4.397 1.00 0.00 O ATOM 454 CB LYS A 30 -8.080 0.733 -5.681 1.00 0.00 C ATOM 455 CG LYS A 30 -8.059 2.230 -5.423 1.00 0.00 C ATOM 456 CD LYS A 30 -8.295 3.019 -6.700 1.00 0.00 C ATOM 457 CE LYS A 30 -8.352 4.514 -6.427 1.00 0.00 C ATOM 458 NZ LYS A 30 -9.461 4.866 -5.496 1.00 0.00 N ATOM 0 H LYS A 30 -5.971 0.654 -4.397 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.660 0.217 -3.681 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.279 0.481 -6.376 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.019 0.470 -6.168 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.825 2.485 -4.690 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.099 2.512 -4.992 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.497 2.808 -7.412 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.228 2.696 -7.162 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.403 4.842 -6.002 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.483 5.050 -7.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.978 5.688 -5.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.111 4.059 -5.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.069 5.097 -4.561 1.00 0.00 H new ATOM 472 N GLU A 31 -7.193 -2.213 -5.374 1.00 0.00 N ATOM 473 CA GLU A 31 -7.305 -3.620 -5.741 1.00 0.00 C ATOM 474 C GLU A 31 -7.445 -4.501 -4.502 1.00 0.00 C ATOM 475 O GLU A 31 -8.267 -5.415 -4.475 1.00 0.00 O ATOM 476 CB GLU A 31 -6.085 -4.052 -6.558 1.00 0.00 C ATOM 477 CG GLU A 31 -6.149 -5.496 -7.029 1.00 0.00 C ATOM 478 CD GLU A 31 -4.935 -5.898 -7.844 1.00 0.00 C ATOM 479 OE1 GLU A 31 -4.965 -5.718 -9.080 1.00 0.00 O ATOM 480 OE2 GLU A 31 -3.956 -6.391 -7.247 1.00 0.00 O ATOM 0 H GLU A 31 -6.315 -1.774 -5.651 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.202 -3.741 -6.348 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.990 -3.399 -7.426 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.187 -3.914 -5.955 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.235 -6.153 -6.164 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.048 -5.639 -7.628 1.00 0.00 H new ATOM 487 N GLU A 32 -6.638 -4.222 -3.483 1.00 0.00 N ATOM 488 CA GLU A 32 -6.677 -4.994 -2.244 1.00 0.00 C ATOM 489 C GLU A 32 -8.057 -4.920 -1.591 1.00 0.00 C ATOM 490 O GLU A 32 -8.630 -5.942 -1.208 1.00 0.00 O ATOM 491 CB GLU A 32 -5.614 -4.488 -1.265 1.00 0.00 C ATOM 492 CG GLU A 32 -4.189 -4.616 -1.785 1.00 0.00 C ATOM 493 CD GLU A 32 -3.786 -6.055 -2.039 1.00 0.00 C ATOM 494 OE1 GLU A 32 -4.006 -6.545 -3.166 1.00 0.00 O ATOM 495 OE2 GLU A 32 -3.245 -6.693 -1.110 1.00 0.00 O ATOM 0 H GLU A 32 -5.950 -3.469 -3.490 1.00 0.00 H new ATOM 0 HA GLU A 32 -6.469 -6.034 -2.494 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.814 -3.442 -1.035 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.701 -5.042 -0.330 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.092 -4.047 -2.710 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.502 -4.173 -1.064 1.00 0.00 H new ATOM 502 N ARG A 33 -8.585 -3.705 -1.473 1.00 0.00 N ATOM 503 CA ARG A 33 -9.894 -3.492 -0.860 1.00 0.00 C ATOM 504 C ARG A 33 -10.982 -4.268 -1.594 1.00 0.00 C ATOM 505 O ARG A 33 -11.743 -5.018 -0.983 1.00 0.00 O ATOM 506 CB ARG A 33 -10.236 -2.000 -0.845 1.00 0.00 C ATOM 507 CG ARG A 33 -11.495 -1.673 -0.059 1.00 0.00 C ATOM 508 CD ARG A 33 -11.760 -0.176 -0.024 1.00 0.00 C ATOM 509 NE ARG A 33 -11.988 0.375 -1.358 1.00 0.00 N ATOM 510 CZ ARG A 33 -12.489 1.588 -1.578 1.00 0.00 C ATOM 511 NH1 ARG A 33 -12.819 2.368 -0.558 1.00 0.00 N ATOM 512 NH2 ARG A 33 -12.663 2.021 -2.818 1.00 0.00 N ATOM 0 H ARG A 33 -8.127 -2.852 -1.794 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.847 -3.860 0.165 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.398 -1.448 -0.419 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.358 -1.653 -1.871 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -12.347 -2.184 -0.507 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.397 -2.050 0.959 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.629 0.023 0.603 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.912 0.331 0.437 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.750 -0.202 -2.165 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.689 2.039 0.399 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -13.203 3.297 -0.730 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.413 1.424 -3.606 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.047 2.951 -2.984 1.00 0.00 H new ATOM 526 N ASP A 34 -11.050 -4.082 -2.909 1.00 0.00 N ATOM 527 CA ASP A 34 -12.048 -4.764 -3.728 1.00 0.00 C ATOM 528 C ASP A 34 -11.935 -6.279 -3.587 1.00 0.00 C ATOM 529 O ASP A 34 -12.944 -6.982 -3.517 1.00 0.00 O ATOM 530 CB ASP A 34 -11.893 -4.364 -5.196 1.00 0.00 C ATOM 531 CG ASP A 34 -12.363 -2.946 -5.463 1.00 0.00 C ATOM 532 OD1 ASP A 34 -13.591 -2.730 -5.526 1.00 0.00 O ATOM 533 OD2 ASP A 34 -11.503 -2.052 -5.607 1.00 0.00 O ATOM 0 H ASP A 34 -10.427 -3.465 -3.430 1.00 0.00 H new ATOM 0 HA ASP A 34 -13.034 -4.461 -3.376 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -10.847 -4.458 -5.486 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -12.460 -5.055 -5.820 1.00 0.00 H new ATOM 538 N THR A 35 -10.702 -6.777 -3.541 1.00 0.00 N ATOM 539 CA THR A 35 -10.462 -8.209 -3.410 1.00 0.00 C ATOM 540 C THR A 35 -11.043 -8.744 -2.106 1.00 0.00 C ATOM 541 O THR A 35 -11.623 -9.831 -2.074 1.00 0.00 O ATOM 542 CB THR A 35 -8.959 -8.538 -3.462 1.00 0.00 C ATOM 543 OG1 THR A 35 -8.396 -8.068 -4.692 1.00 0.00 O ATOM 544 CG2 THR A 35 -8.725 -10.036 -3.336 1.00 0.00 C ATOM 0 H THR A 35 -9.856 -6.210 -3.593 1.00 0.00 H new ATOM 0 HA THR A 35 -10.958 -8.690 -4.253 1.00 0.00 H new ATOM 0 HB THR A 35 -8.474 -8.038 -2.624 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.238 -7.103 -4.632 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.655 -10.242 -3.376 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.127 -10.388 -2.386 1.00 0.00 H new ATOM 0 HG23 THR A 35 -9.224 -10.552 -4.156 1.00 0.00 H new ATOM 552 N CYS A 36 -10.882 -7.977 -1.034 1.00 0.00 N ATOM 553 CA CYS A 36 -11.395 -8.376 0.271 1.00 0.00 C ATOM 554 C CYS A 36 -12.920 -8.396 0.272 1.00 0.00 C ATOM 555 O CYS A 36 -13.537 -9.299 0.837 1.00 0.00 O ATOM 556 CB CYS A 36 -10.884 -7.427 1.356 1.00 0.00 C ATOM 557 SG CYS A 36 -11.536 -7.776 3.005 1.00 0.00 S ATOM 0 H CYS A 36 -10.401 -7.077 -1.043 1.00 0.00 H new ATOM 0 HA CYS A 36 -11.036 -9.383 0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.796 -7.481 1.388 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -11.145 -6.405 1.082 1.00 0.00 H new ATOM 0 HG CYS A 36 -12.499 -6.946 3.276 1.00 0.00 H new ATOM 563 N ILE A 37 -13.521 -7.395 -0.364 1.00 0.00 N ATOM 564 CA ILE A 37 -14.974 -7.296 -0.439 1.00 0.00 C ATOM 565 C ILE A 37 -15.562 -8.458 -1.234 1.00 0.00 C ATOM 566 O ILE A 37 -16.659 -8.932 -0.941 1.00 0.00 O ATOM 567 CB ILE A 37 -15.413 -5.967 -1.086 1.00 0.00 C ATOM 568 CG1 ILE A 37 -14.853 -4.782 -0.295 1.00 0.00 C ATOM 569 CG2 ILE A 37 -16.932 -5.887 -1.168 1.00 0.00 C ATOM 570 CD1 ILE A 37 -15.051 -3.446 -0.979 1.00 0.00 C ATOM 0 H ILE A 37 -13.023 -6.640 -0.835 1.00 0.00 H new ATOM 0 HA ILE A 37 -15.349 -7.333 0.584 1.00 0.00 H new ATOM 0 HB ILE A 37 -15.015 -5.926 -2.100 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -15.330 -4.753 0.685 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -13.788 -4.940 -0.127 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -17.222 -4.942 -1.627 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -17.308 -6.714 -1.770 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -17.354 -5.948 -0.165 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -14.629 -2.654 -0.360 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -14.550 -3.455 -1.947 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -16.116 -3.265 -1.123 1.00 0.00 H new ATOM 582 N LEU A 38 -14.823 -8.914 -2.241 1.00 0.00 N ATOM 583 CA LEU A 38 -15.271 -10.019 -3.081 1.00 0.00 C ATOM 584 C LEU A 38 -15.008 -11.365 -2.408 1.00 0.00 C ATOM 585 O LEU A 38 -15.744 -12.329 -2.619 1.00 0.00 O ATOM 586 CB LEU A 38 -14.574 -9.968 -4.442 1.00 0.00 C ATOM 587 CG LEU A 38 -15.093 -10.967 -5.479 1.00 0.00 C ATOM 588 CD1 LEU A 38 -16.560 -10.706 -5.789 1.00 0.00 C ATOM 589 CD2 LEU A 38 -14.262 -10.892 -6.748 1.00 0.00 C ATOM 0 H LEU A 38 -13.911 -8.535 -2.495 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.346 -9.915 -3.227 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -14.677 -8.962 -4.847 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -13.509 -10.144 -4.293 1.00 0.00 H new ATOM 0 HG LEU A 38 -15.004 -11.971 -5.063 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -16.910 -11.427 -6.528 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -17.148 -10.807 -4.877 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -16.674 -9.697 -6.184 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -14.644 -11.608 -7.476 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -14.322 -9.886 -7.163 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -13.223 -11.128 -6.517 1.00 0.00 H new ATOM 601 N PHE A 39 -13.954 -11.423 -1.599 1.00 0.00 N ATOM 602 CA PHE A 39 -13.591 -12.654 -0.902 1.00 0.00 C ATOM 603 C PHE A 39 -14.514 -12.907 0.287 1.00 0.00 C ATOM 604 O PHE A 39 -15.285 -13.866 0.293 1.00 0.00 O ATOM 605 CB PHE A 39 -12.137 -12.587 -0.429 1.00 0.00 C ATOM 606 CG PHE A 39 -11.558 -13.927 -0.073 1.00 0.00 C ATOM 607 CD1 PHE A 39 -11.713 -14.451 1.200 1.00 0.00 C ATOM 608 CD2 PHE A 39 -10.853 -14.661 -1.014 1.00 0.00 C ATOM 609 CE1 PHE A 39 -11.179 -15.684 1.526 1.00 0.00 C ATOM 610 CE2 PHE A 39 -10.316 -15.894 -0.694 1.00 0.00 C ATOM 611 CZ PHE A 39 -10.480 -16.405 0.578 1.00 0.00 C ATOM 0 H PHE A 39 -13.337 -10.633 -1.410 1.00 0.00 H new ATOM 0 HA PHE A 39 -13.702 -13.481 -1.603 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -11.529 -12.135 -1.213 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.076 -11.932 0.440 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -12.257 -13.890 1.946 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -10.722 -14.265 -2.010 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -11.308 -16.083 2.521 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -9.770 -16.456 -1.437 1.00 0.00 H new ATOM 0 HZ PHE A 39 -10.062 -17.368 0.832 1.00 0.00 H new ATOM 621 N ASN A 40 -14.428 -12.041 1.294 1.00 0.00 N ATOM 622 CA ASN A 40 -15.254 -12.172 2.489 1.00 0.00 C ATOM 623 C ASN A 40 -16.585 -11.442 2.321 1.00 0.00 C ATOM 624 O ASN A 40 -17.651 -12.051 2.411 1.00 0.00 O ATOM 625 CB ASN A 40 -14.512 -11.625 3.709 1.00 0.00 C ATOM 626 CG ASN A 40 -13.206 -12.353 3.965 1.00 0.00 C ATOM 627 OD1 ASN A 40 -13.169 -13.349 4.688 1.00 0.00 O ATOM 628 ND2 ASN A 40 -12.125 -11.857 3.373 1.00 0.00 N ATOM 0 H ASN A 40 -13.794 -11.242 1.305 1.00 0.00 H new ATOM 0 HA ASN A 40 -15.460 -13.232 2.639 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -14.311 -10.564 3.563 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -15.151 -11.710 4.588 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -11.218 -12.304 3.510 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -12.202 -11.029 2.782 1.00 0.00 H new ATOM 635 N GLY A 41 -16.513 -10.138 2.075 1.00 0.00 N ATOM 636 CA GLY A 41 -17.717 -9.345 1.901 1.00 0.00 C ATOM 637 C GLY A 41 -17.524 -7.901 2.320 1.00 0.00 C ATOM 638 O GLY A 41 -16.541 -7.568 2.984 1.00 0.00 O ATOM 0 H GLY A 41 -15.641 -9.615 1.993 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -18.023 -9.379 0.855 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -18.526 -9.785 2.485 1.00 0.00 H new ATOM 642 N GLN A 42 -18.462 -7.041 1.932 1.00 0.00 N ATOM 643 CA GLN A 42 -18.386 -5.626 2.276 1.00 0.00 C ATOM 644 C GLN A 42 -18.504 -5.425 3.784 1.00 0.00 C ATOM 645 O GLN A 42 -17.959 -4.471 4.337 1.00 0.00 O ATOM 646 CB GLN A 42 -19.486 -4.839 1.558 1.00 0.00 C ATOM 647 CG GLN A 42 -20.893 -5.295 1.913 1.00 0.00 C ATOM 648 CD GLN A 42 -21.967 -4.378 1.357 1.00 0.00 C ATOM 649 OE1 GLN A 42 -21.651 -3.092 1.241 1.00 0.00 O flip ATOM 650 NE2 GLN A 42 -23.071 -4.819 1.042 1.00 0.00 N flip ATOM 0 H GLN A 42 -19.281 -7.299 1.381 1.00 0.00 H new ATOM 0 HA GLN A 42 -17.414 -5.254 1.951 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -19.383 -3.782 1.803 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -19.344 -4.932 0.481 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -21.050 -6.304 1.531 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -20.991 -5.346 2.997 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -23.272 -5.813 1.147 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -23.786 -4.190 0.676 1.00 0.00 H new ATOM 659 N ASP A 43 -19.217 -6.335 4.442 1.00 0.00 N ATOM 660 CA ASP A 43 -19.407 -6.260 5.887 1.00 0.00 C ATOM 661 C ASP A 43 -19.242 -7.633 6.530 1.00 0.00 C ATOM 662 O ASP A 43 -20.173 -8.438 6.549 1.00 0.00 O ATOM 663 CB ASP A 43 -20.790 -5.694 6.215 1.00 0.00 C ATOM 664 CG ASP A 43 -20.950 -4.255 5.767 1.00 0.00 C ATOM 665 OD1 ASP A 43 -20.431 -3.357 6.460 1.00 0.00 O ATOM 666 OD2 ASP A 43 -21.595 -4.027 4.722 1.00 0.00 O ATOM 0 H ASP A 43 -19.672 -7.132 3.998 1.00 0.00 H new ATOM 0 HA ASP A 43 -18.645 -5.594 6.292 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -21.553 -6.307 5.735 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -20.959 -5.757 7.290 1.00 0.00 H new ATOM 719 N CYS A 47 -13.237 -6.758 6.957 1.00 0.00 N ATOM 720 CA CYS A 47 -12.939 -5.996 5.751 1.00 0.00 C ATOM 721 C CYS A 47 -12.563 -4.560 6.098 1.00 0.00 C ATOM 722 O CYS A 47 -12.005 -3.837 5.272 1.00 0.00 O ATOM 723 CB CYS A 47 -14.144 -6.008 4.807 1.00 0.00 C ATOM 724 SG CYS A 47 -13.872 -5.131 3.249 1.00 0.00 S ATOM 0 HA CYS A 47 -12.091 -6.464 5.252 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -14.409 -7.042 4.588 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.997 -5.562 5.318 1.00 0.00 H new ATOM 0 HG CYS A 47 -12.974 -4.208 3.422 1.00 0.00 H new ATOM 730 N LYS A 48 -12.871 -4.154 7.326 1.00 0.00 N ATOM 731 CA LYS A 48 -12.564 -2.805 7.787 1.00 0.00 C ATOM 732 C LYS A 48 -11.058 -2.579 7.853 1.00 0.00 C ATOM 733 O LYS A 48 -10.593 -1.441 7.880 1.00 0.00 O ATOM 734 CB LYS A 48 -13.185 -2.557 9.163 1.00 0.00 C ATOM 735 CG LYS A 48 -14.705 -2.569 9.157 1.00 0.00 C ATOM 736 CD LYS A 48 -15.273 -2.299 10.542 1.00 0.00 C ATOM 737 CE LYS A 48 -14.964 -0.885 11.008 1.00 0.00 C ATOM 738 NZ LYS A 48 -15.506 -0.618 12.369 1.00 0.00 N ATOM 0 H LYS A 48 -13.334 -4.741 8.020 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.989 -2.102 7.070 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -12.827 -3.318 9.856 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -12.839 -1.594 9.540 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -15.073 -1.816 8.459 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -15.060 -3.535 8.800 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -16.352 -2.451 10.529 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -14.859 -3.015 11.252 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -13.885 -0.731 11.010 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -15.386 -0.170 10.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -15.274 0.356 12.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -16.539 -0.740 12.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -15.084 -1.284 13.047 1.00 0.00 H new ATOM 752 N GLU A 49 -10.301 -3.671 7.884 1.00 0.00 N ATOM 753 CA GLU A 49 -8.846 -3.588 7.947 1.00 0.00 C ATOM 754 C GLU A 49 -8.283 -2.961 6.677 1.00 0.00 C ATOM 755 O GLU A 49 -7.461 -2.045 6.737 1.00 0.00 O ATOM 756 CB GLU A 49 -8.245 -4.979 8.156 1.00 0.00 C ATOM 757 CG GLU A 49 -8.696 -5.651 9.442 1.00 0.00 C ATOM 758 CD GLU A 49 -8.331 -4.851 10.678 1.00 0.00 C ATOM 759 OE1 GLU A 49 -9.143 -3.996 11.093 1.00 0.00 O ATOM 760 OE2 GLU A 49 -7.235 -5.080 11.231 1.00 0.00 O ATOM 0 H GLU A 49 -10.670 -4.622 7.867 1.00 0.00 H new ATOM 0 HA GLU A 49 -8.577 -2.954 8.792 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -8.515 -5.613 7.311 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.158 -4.899 8.160 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -9.776 -5.795 9.413 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -8.244 -6.641 9.508 1.00 0.00 H new ATOM 767 N PHE A 50 -8.734 -3.456 5.529 1.00 0.00 N ATOM 768 CA PHE A 50 -8.276 -2.944 4.242 1.00 0.00 C ATOM 769 C PHE A 50 -8.759 -1.515 4.022 1.00 0.00 C ATOM 770 O PHE A 50 -8.052 -0.695 3.437 1.00 0.00 O ATOM 771 CB PHE A 50 -8.768 -3.845 3.108 1.00 0.00 C ATOM 772 CG PHE A 50 -8.167 -5.223 3.137 1.00 0.00 C ATOM 773 CD1 PHE A 50 -8.676 -6.196 3.982 1.00 0.00 C ATOM 774 CD2 PHE A 50 -7.094 -5.543 2.320 1.00 0.00 C ATOM 775 CE1 PHE A 50 -8.125 -7.463 4.013 1.00 0.00 C ATOM 776 CE2 PHE A 50 -6.539 -6.809 2.348 1.00 0.00 C ATOM 777 CZ PHE A 50 -7.056 -7.771 3.194 1.00 0.00 C ATOM 0 H PHE A 50 -9.416 -4.211 5.463 1.00 0.00 H new ATOM 0 HA PHE A 50 -7.186 -2.941 4.246 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.853 -3.929 3.165 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -8.534 -3.375 2.153 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -9.513 -5.962 4.624 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -6.687 -4.796 1.655 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -8.530 -8.212 4.677 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -5.701 -7.046 1.709 1.00 0.00 H new ATOM 0 HZ PHE A 50 -6.626 -8.761 3.215 1.00 0.00 H new ATOM 787 N ILE A 51 -9.967 -1.223 4.494 1.00 0.00 N ATOM 788 CA ILE A 51 -10.535 0.112 4.353 1.00 0.00 C ATOM 789 C ILE A 51 -9.699 1.136 5.114 1.00 0.00 C ATOM 790 O ILE A 51 -9.234 2.123 4.541 1.00 0.00 O ATOM 791 CB ILE A 51 -11.988 0.165 4.865 1.00 0.00 C ATOM 792 CG1 ILE A 51 -12.850 -0.857 4.119 1.00 0.00 C ATOM 793 CG2 ILE A 51 -12.555 1.568 4.702 1.00 0.00 C ATOM 794 CD1 ILE A 51 -14.257 -0.979 4.666 1.00 0.00 C ATOM 0 H ILE A 51 -10.569 -1.891 4.976 1.00 0.00 H new ATOM 0 HA ILE A 51 -10.529 0.353 3.290 1.00 0.00 H new ATOM 0 HB ILE A 51 -11.996 -0.087 5.926 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.901 -0.577 3.067 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -12.365 -1.832 4.166 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.582 1.590 5.068 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -11.951 2.273 5.273 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.539 1.847 3.648 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -14.809 -1.721 4.089 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -14.216 -1.289 5.710 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -14.760 -0.015 4.594 1.00 0.00 H new ATOM 806 N GLU A 52 -9.516 0.897 6.410 1.00 0.00 N ATOM 807 CA GLU A 52 -8.724 1.792 7.246 1.00 0.00 C ATOM 808 C GLU A 52 -7.322 1.941 6.669 1.00 0.00 C ATOM 809 O GLU A 52 -6.746 3.031 6.675 1.00 0.00 O ATOM 810 CB GLU A 52 -8.652 1.259 8.678 1.00 0.00 C ATOM 811 CG GLU A 52 -10.001 1.218 9.377 1.00 0.00 C ATOM 812 CD GLU A 52 -9.917 0.642 10.779 1.00 0.00 C ATOM 813 OE1 GLU A 52 -10.030 -0.593 10.920 1.00 0.00 O ATOM 814 OE2 GLU A 52 -9.737 1.427 11.732 1.00 0.00 O ATOM 0 H GLU A 52 -9.905 0.093 6.902 1.00 0.00 H new ATOM 0 HA GLU A 52 -9.204 2.770 7.264 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -8.229 0.255 8.663 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -7.971 1.883 9.256 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -10.410 2.227 9.427 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -10.695 0.621 8.784 1.00 0.00 H new ATOM 821 N LYS A 53 -6.782 0.833 6.170 1.00 0.00 N ATOM 822 CA LYS A 53 -5.455 0.834 5.573 1.00 0.00 C ATOM 823 C LYS A 53 -5.435 1.743 4.351 1.00 0.00 C ATOM 824 O LYS A 53 -4.439 2.409 4.070 1.00 0.00 O ATOM 825 CB LYS A 53 -5.050 -0.583 5.189 1.00 0.00 C ATOM 826 CG LYS A 53 -3.630 -0.697 4.659 1.00 0.00 C ATOM 827 CD LYS A 53 -2.605 -0.387 5.739 1.00 0.00 C ATOM 828 CE LYS A 53 -1.197 -0.749 5.293 1.00 0.00 C ATOM 829 NZ LYS A 53 -0.797 -0.016 4.061 1.00 0.00 N ATOM 0 H LYS A 53 -7.245 -0.076 6.168 1.00 0.00 H new ATOM 0 HA LYS A 53 -4.739 1.212 6.302 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -5.155 -1.229 6.061 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -5.741 -0.955 4.432 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.463 -1.704 4.276 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -3.497 -0.011 3.822 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.647 0.673 5.988 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -2.853 -0.938 6.646 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -0.493 -0.523 6.094 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -1.139 -1.822 5.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -0.810 -0.667 3.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -1.463 0.764 3.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 0.162 0.368 4.181 1.00 0.00 H new ATOM 843 N TYR A 54 -6.551 1.765 3.628 1.00 0.00 N ATOM 844 CA TYR A 54 -6.680 2.601 2.443 1.00 0.00 C ATOM 845 C TYR A 54 -6.738 4.071 2.843 1.00 0.00 C ATOM 846 O TYR A 54 -6.268 4.944 2.115 1.00 0.00 O ATOM 847 CB TYR A 54 -7.936 2.218 1.654 1.00 0.00 C ATOM 848 CG TYR A 54 -8.303 3.203 0.565 1.00 0.00 C ATOM 849 CD1 TYR A 54 -7.451 3.437 -0.507 1.00 0.00 C ATOM 850 CD2 TYR A 54 -9.505 3.898 0.610 1.00 0.00 C ATOM 851 CE1 TYR A 54 -7.785 4.336 -1.501 1.00 0.00 C ATOM 852 CE2 TYR A 54 -9.847 4.799 -0.380 1.00 0.00 C ATOM 853 CZ TYR A 54 -8.983 5.013 -1.434 1.00 0.00 C ATOM 854 OH TYR A 54 -9.319 5.910 -2.423 1.00 0.00 O ATOM 0 H TYR A 54 -7.380 1.211 3.844 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.809 2.442 1.807 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -7.786 1.236 1.206 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -8.774 2.128 2.346 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -6.512 2.907 -0.564 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -10.184 3.731 1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -7.110 4.507 -2.327 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -10.785 5.332 -0.329 1.00 0.00 H new ATOM 0 HH TYR A 54 -10.196 6.301 -2.226 1.00 0.00 H new ATOM 864 N LYS A 55 -7.321 4.332 4.010 1.00 0.00 N ATOM 865 CA LYS A 55 -7.438 5.693 4.517 1.00 0.00 C ATOM 866 C LYS A 55 -6.065 6.274 4.844 1.00 0.00 C ATOM 867 O LYS A 55 -5.730 7.376 4.412 1.00 0.00 O ATOM 868 CB LYS A 55 -8.320 5.725 5.767 1.00 0.00 C ATOM 869 CG LYS A 55 -9.755 5.295 5.517 1.00 0.00 C ATOM 870 CD LYS A 55 -10.608 5.474 6.763 1.00 0.00 C ATOM 871 CE LYS A 55 -12.051 5.058 6.520 1.00 0.00 C ATOM 872 NZ LYS A 55 -12.663 5.811 5.392 1.00 0.00 N ATOM 0 H LYS A 55 -7.719 3.618 4.621 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.898 6.300 3.738 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -7.883 5.075 6.525 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.319 6.736 6.175 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.175 5.879 4.698 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.775 4.250 5.206 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -10.191 4.882 7.578 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -10.578 6.517 7.078 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.090 3.990 6.307 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.634 5.224 7.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -13.696 5.694 5.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -12.427 6.820 5.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -12.294 5.446 4.491 1.00 0.00 H new ATOM 886 N GLU A 56 -5.275 5.524 5.609 1.00 0.00 N ATOM 887 CA GLU A 56 -3.941 5.972 5.996 1.00 0.00 C ATOM 888 C GLU A 56 -3.030 6.108 4.779 1.00 0.00 C ATOM 889 O GLU A 56 -2.258 7.062 4.677 1.00 0.00 O ATOM 890 CB GLU A 56 -3.323 5.007 7.012 1.00 0.00 C ATOM 891 CG GLU A 56 -3.215 3.577 6.511 1.00 0.00 C ATOM 892 CD GLU A 56 -2.615 2.644 7.543 1.00 0.00 C ATOM 893 OE1 GLU A 56 -3.383 2.079 8.350 1.00 0.00 O ATOM 894 OE2 GLU A 56 -1.378 2.478 7.544 1.00 0.00 O ATOM 0 H GLU A 56 -5.535 4.607 5.972 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.041 6.954 6.458 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.329 5.364 7.280 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.923 5.019 7.922 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.206 3.217 6.233 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.604 3.557 5.609 1.00 0.00 H new ATOM 901 N CYS A 57 -3.119 5.151 3.858 1.00 0.00 N ATOM 902 CA CYS A 57 -2.299 5.178 2.651 1.00 0.00 C ATOM 903 C CYS A 57 -2.564 6.443 1.842 1.00 0.00 C ATOM 904 O CYS A 57 -1.649 7.219 1.568 1.00 0.00 O ATOM 905 CB CYS A 57 -2.571 3.943 1.790 1.00 0.00 C ATOM 906 SG CYS A 57 -1.933 2.403 2.487 1.00 0.00 S ATOM 0 H CYS A 57 -3.748 4.351 3.924 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.253 5.174 2.956 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.647 3.845 1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.128 4.095 0.806 1.00 0.00 H new ATOM 0 HG CYS A 57 -2.758 1.960 3.389 1.00 0.00 H new ATOM 912 N MET A 58 -3.822 6.644 1.466 1.00 0.00 N ATOM 913 CA MET A 58 -4.215 7.814 0.689 1.00 0.00 C ATOM 914 C MET A 58 -3.852 9.102 1.421 1.00 0.00 C ATOM 915 O MET A 58 -3.418 10.077 0.806 1.00 0.00 O ATOM 916 CB MET A 58 -5.718 7.780 0.407 1.00 0.00 C ATOM 917 CG MET A 58 -6.220 8.996 -0.354 1.00 0.00 C ATOM 918 SD MET A 58 -5.402 9.199 -1.947 1.00 0.00 S ATOM 919 CE MET A 58 -5.893 10.871 -2.359 1.00 0.00 C ATOM 0 H MET A 58 -4.589 6.010 1.688 1.00 0.00 H new ATOM 0 HA MET A 58 -3.673 7.791 -0.256 1.00 0.00 H new ATOM 0 HB2 MET A 58 -5.952 6.882 -0.164 1.00 0.00 H new ATOM 0 HB3 MET A 58 -6.255 7.706 1.352 1.00 0.00 H new ATOM 0 HG2 MET A 58 -7.295 8.905 -0.510 1.00 0.00 H new ATOM 0 HG3 MET A 58 -6.060 9.890 0.249 1.00 0.00 H new ATOM 0 HE1 MET A 58 -6.701 10.843 -3.090 1.00 0.00 H new ATOM 0 HE2 MET A 58 -6.236 11.382 -1.459 1.00 0.00 H new ATOM 0 HE3 MET A 58 -5.042 11.407 -2.779 1.00 0.00 H new ATOM 929 N LYS A 59 -4.029 9.099 2.738 1.00 0.00 N ATOM 930 CA LYS A 59 -3.726 10.267 3.556 1.00 0.00 C ATOM 931 C LYS A 59 -2.229 10.555 3.569 1.00 0.00 C ATOM 932 O LYS A 59 -1.808 11.705 3.700 1.00 0.00 O ATOM 933 CB LYS A 59 -4.225 10.058 4.987 1.00 0.00 C ATOM 934 CG LYS A 59 -3.912 11.219 5.917 1.00 0.00 C ATOM 935 CD LYS A 59 -4.390 10.945 7.333 1.00 0.00 C ATOM 936 CE LYS A 59 -3.981 12.058 8.284 1.00 0.00 C ATOM 937 NZ LYS A 59 -2.501 12.199 8.371 1.00 0.00 N ATOM 0 H LYS A 59 -4.382 8.298 3.262 1.00 0.00 H new ATOM 0 HA LYS A 59 -4.238 11.124 3.118 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.303 9.900 4.967 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -3.777 9.150 5.390 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -2.837 11.401 5.924 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -4.386 12.125 5.541 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -5.475 10.841 7.338 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -3.977 9.998 7.681 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -4.416 13.000 7.949 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -4.385 11.855 9.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -2.254 12.749 9.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -2.065 11.257 8.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -2.149 12.690 7.525 1.00 0.00 H new ATOM 951 N GLY A 60 -1.431 9.504 3.429 1.00 0.00 N ATOM 952 CA GLY A 60 0.011 9.661 3.440 1.00 0.00 C ATOM 953 C GLY A 60 0.546 10.371 2.209 1.00 0.00 C ATOM 954 O GLY A 60 1.734 10.682 2.141 1.00 0.00 O ATOM 0 H GLY A 60 -1.757 8.545 3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 60 0.302 10.220 4.329 1.00 0.00 H new ATOM 0 HA3 GLY A 60 0.476 8.678 3.515 1.00 0.00 H new ATOM 958 N TYR A 61 -0.323 10.628 1.232 1.00 0.00 N ATOM 959 CA TYR A 61 0.100 11.301 0.009 1.00 0.00 C ATOM 960 C TYR A 61 -0.707 12.573 -0.252 1.00 0.00 C ATOM 961 O TYR A 61 -0.231 13.679 0.004 1.00 0.00 O ATOM 962 CB TYR A 61 -0.013 10.351 -1.182 1.00 0.00 C ATOM 963 CG TYR A 61 0.920 9.165 -1.093 1.00 0.00 C ATOM 964 CD1 TYR A 61 2.237 9.263 -1.524 1.00 0.00 C ATOM 965 CD2 TYR A 61 0.486 7.953 -0.575 1.00 0.00 C ATOM 966 CE1 TYR A 61 3.096 8.184 -1.440 1.00 0.00 C ATOM 967 CE2 TYR A 61 1.340 6.869 -0.486 1.00 0.00 C ATOM 968 CZ TYR A 61 2.643 6.989 -0.920 1.00 0.00 C ATOM 969 OH TYR A 61 3.495 5.913 -0.834 1.00 0.00 O ATOM 0 H TYR A 61 -1.313 10.383 1.264 1.00 0.00 H new ATOM 0 HA TYR A 61 1.142 11.594 0.140 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -1.040 9.992 -1.255 1.00 0.00 H new ATOM 0 HB3 TYR A 61 0.198 10.902 -2.098 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.595 10.197 -1.931 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -0.535 7.855 -0.236 1.00 0.00 H new ATOM 0 HE1 TYR A 61 4.117 8.276 -1.780 1.00 0.00 H new ATOM 0 HE2 TYR A 61 0.988 5.933 -0.078 1.00 0.00 H new ATOM 0 HH TYR A 61 3.020 5.150 -0.444 1.00 0.00 H new ATOM 979 N GLY A 62 -1.928 12.413 -0.759 1.00 0.00 N ATOM 980 CA GLY A 62 -2.761 13.567 -1.057 1.00 0.00 C ATOM 981 C GLY A 62 -3.952 13.702 -0.128 1.00 0.00 C ATOM 982 O GLY A 62 -4.321 14.812 0.252 1.00 0.00 O ATOM 0 H GLY A 62 -2.354 11.510 -0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.155 14.471 -0.993 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.117 13.494 -2.085 1.00 0.00 H new ATOM 986 N PHE A 63 -4.556 12.570 0.227 1.00 0.00 N ATOM 987 CA PHE A 63 -5.717 12.557 1.115 1.00 0.00 C ATOM 988 C PHE A 63 -6.921 13.214 0.447 1.00 0.00 C ATOM 989 O PHE A 63 -6.941 14.425 0.230 1.00 0.00 O ATOM 990 CB PHE A 63 -5.401 13.265 2.434 1.00 0.00 C ATOM 991 CG PHE A 63 -6.528 13.220 3.426 1.00 0.00 C ATOM 992 CD1 PHE A 63 -6.937 12.015 3.976 1.00 0.00 C ATOM 993 CD2 PHE A 63 -7.178 14.381 3.807 1.00 0.00 C ATOM 994 CE1 PHE A 63 -7.973 11.970 4.887 1.00 0.00 C ATOM 995 CE2 PHE A 63 -8.215 14.344 4.719 1.00 0.00 C ATOM 996 CZ PHE A 63 -8.614 13.136 5.260 1.00 0.00 C ATOM 0 H PHE A 63 -4.259 11.646 -0.088 1.00 0.00 H new ATOM 0 HA PHE A 63 -5.961 11.516 1.326 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -4.518 12.808 2.880 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -5.151 14.306 2.227 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -6.439 11.101 3.688 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -6.871 15.327 3.386 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -8.282 11.025 5.308 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -8.713 15.257 5.009 1.00 0.00 H new ATOM 0 HZ PHE A 63 -9.425 13.104 5.973 1.00 0.00 H new ATOM 1006 N GLU A 64 -7.925 12.402 0.128 1.00 0.00 N ATOM 1007 CA GLU A 64 -9.137 12.896 -0.516 1.00 0.00 C ATOM 1008 C GLU A 64 -10.374 12.207 0.050 1.00 0.00 C ATOM 1009 O GLU A 64 -11.500 12.505 -0.349 1.00 0.00 O ATOM 1010 CB GLU A 64 -9.064 12.673 -2.027 1.00 0.00 C ATOM 1011 CG GLU A 64 -8.100 13.608 -2.735 1.00 0.00 C ATOM 1012 CD GLU A 64 -8.554 15.054 -2.688 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -9.297 15.472 -3.601 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -8.169 15.767 -1.738 1.00 0.00 O ATOM 0 H GLU A 64 -7.923 11.398 0.306 1.00 0.00 H new ATOM 0 HA GLU A 64 -9.214 13.965 -0.316 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.765 11.643 -2.219 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -10.059 12.801 -2.453 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -7.115 13.525 -2.276 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -7.995 13.297 -3.774 1.00 0.00 H new ATOM 1021 N VAL A 65 -10.157 11.285 0.982 1.00 0.00 N ATOM 1022 CA VAL A 65 -11.253 10.550 1.600 1.00 0.00 C ATOM 1023 C VAL A 65 -12.085 11.461 2.507 1.00 0.00 C ATOM 1024 O VAL A 65 -11.534 12.195 3.327 1.00 0.00 O ATOM 1025 CB VAL A 65 -10.730 9.359 2.425 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -11.884 8.553 3.001 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -9.829 8.477 1.574 1.00 0.00 C ATOM 0 H VAL A 65 -9.231 11.029 1.326 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.882 10.176 0.792 1.00 0.00 H new ATOM 0 HB VAL A 65 -10.143 9.750 3.256 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -11.491 7.717 3.580 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -12.486 9.191 3.648 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -12.503 8.172 2.189 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -9.468 7.640 2.173 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -10.392 8.097 0.721 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -8.980 9.061 1.217 1.00 0.00 H new