USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=9 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 36 CYS SG : rot 154:sc= 0.251 USER MOD Set 1.2: A 40 ASN : amide:sc= -0.0291 X(o=0.22,f=0.23) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 73:sc= 1.22 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 CYS SG : rot -29:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -137:sc= -1.23 (180deg=-3.74!) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot -62:sc= 0.0169 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 CYS SG : rot 180:sc= 0 USER MOD Single : A 58 MET CE :methyl -151:sc= -0.303 (180deg=-1.74) USER MOD Single : A 59 LYS NZ :NH3+ 165:sc= -0.0557 (180deg=-0.278) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 399 N LYS A 27 -2.531 2.685 -5.723 1.00 0.00 N ATOM 400 CA LYS A 27 -3.414 2.027 -6.681 1.00 0.00 C ATOM 401 C LYS A 27 -3.700 0.567 -6.299 1.00 0.00 C ATOM 402 O LYS A 27 -4.858 0.148 -6.297 1.00 0.00 O ATOM 403 CB LYS A 27 -2.810 2.089 -8.087 1.00 0.00 C ATOM 404 CG LYS A 27 -3.728 1.544 -9.171 1.00 0.00 C ATOM 405 CD LYS A 27 -4.931 2.448 -9.397 1.00 0.00 C ATOM 406 CE LYS A 27 -4.523 3.781 -10.006 1.00 0.00 C ATOM 407 NZ LYS A 27 -5.683 4.700 -10.163 1.00 0.00 N ATOM 0 HA LYS A 27 -4.363 2.563 -6.666 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.561 3.124 -8.321 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.876 1.526 -8.097 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.170 1.441 -10.102 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.069 0.547 -8.892 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.643 1.950 -10.055 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.440 2.621 -8.449 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.770 4.253 -9.375 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.062 3.609 -10.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.362 5.596 -10.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.391 4.262 -10.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.108 4.885 -9.232 1.00 0.00 H new ATOM 421 N PRO A 28 -2.661 -0.235 -5.970 1.00 0.00 N ATOM 422 CA PRO A 28 -2.843 -1.649 -5.608 1.00 0.00 C ATOM 423 C PRO A 28 -3.764 -1.851 -4.407 1.00 0.00 C ATOM 424 O PRO A 28 -4.448 -2.871 -4.310 1.00 0.00 O ATOM 425 CB PRO A 28 -1.425 -2.133 -5.279 1.00 0.00 C ATOM 426 CG PRO A 28 -0.642 -0.894 -5.028 1.00 0.00 C ATOM 427 CD PRO A 28 -1.239 0.152 -5.922 1.00 0.00 C ATOM 0 HA PRO A 28 -3.320 -2.200 -6.418 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.423 -2.784 -4.405 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -1.003 -2.706 -6.104 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -0.705 -0.597 -3.981 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.414 -1.046 -5.253 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.106 1.155 -5.517 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.784 0.146 -6.912 1.00 0.00 H new ATOM 435 N GLU A 29 -3.784 -0.883 -3.495 1.00 0.00 N ATOM 436 CA GLU A 29 -4.626 -0.982 -2.305 1.00 0.00 C ATOM 437 C GLU A 29 -6.098 -1.074 -2.688 1.00 0.00 C ATOM 438 O GLU A 29 -6.893 -1.704 -1.990 1.00 0.00 O ATOM 439 CB GLU A 29 -4.406 0.217 -1.382 1.00 0.00 C ATOM 440 CG GLU A 29 -5.107 0.083 -0.042 1.00 0.00 C ATOM 441 CD GLU A 29 -4.693 -1.165 0.711 1.00 0.00 C ATOM 442 OE1 GLU A 29 -3.570 -1.182 1.259 1.00 0.00 O ATOM 443 OE2 GLU A 29 -5.489 -2.126 0.751 1.00 0.00 O ATOM 0 H GLU A 29 -3.232 -0.027 -3.555 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.344 -1.891 -1.774 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.337 0.345 -1.213 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.760 1.119 -1.880 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -4.888 0.960 0.567 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.185 0.066 -0.200 1.00 0.00 H new ATOM 450 N LYS A 30 -6.456 -0.440 -3.799 1.00 0.00 N ATOM 451 CA LYS A 30 -7.833 -0.450 -4.275 1.00 0.00 C ATOM 452 C LYS A 30 -8.247 -1.852 -4.710 1.00 0.00 C ATOM 453 O LYS A 30 -9.272 -2.371 -4.270 1.00 0.00 O ATOM 454 CB LYS A 30 -7.999 0.532 -5.436 1.00 0.00 C ATOM 455 CG LYS A 30 -9.422 0.620 -5.961 1.00 0.00 C ATOM 456 CD LYS A 30 -9.507 1.520 -7.184 1.00 0.00 C ATOM 457 CE LYS A 30 -10.929 1.613 -7.712 1.00 0.00 C ATOM 458 NZ LYS A 30 -11.013 2.462 -8.933 1.00 0.00 N ATOM 0 H LYS A 30 -5.811 0.088 -4.387 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.480 -0.141 -3.454 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.679 1.522 -5.112 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.338 0.234 -6.250 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.780 -0.378 -6.216 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.077 1.004 -5.179 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.147 2.517 -6.929 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.852 1.135 -7.966 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.298 0.613 -7.939 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.577 2.024 -6.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.999 2.500 -9.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.685 3.423 -8.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.414 2.056 -9.680 1.00 0.00 H new ATOM 472 N GLU A 31 -7.439 -2.461 -5.574 1.00 0.00 N ATOM 473 CA GLU A 31 -7.722 -3.803 -6.070 1.00 0.00 C ATOM 474 C GLU A 31 -7.816 -4.798 -4.918 1.00 0.00 C ATOM 475 O GLU A 31 -8.689 -5.665 -4.904 1.00 0.00 O ATOM 476 CB GLU A 31 -6.639 -4.245 -7.057 1.00 0.00 C ATOM 477 CG GLU A 31 -6.940 -5.571 -7.738 1.00 0.00 C ATOM 478 CD GLU A 31 -5.863 -5.976 -8.727 1.00 0.00 C ATOM 479 OE1 GLU A 31 -5.928 -5.529 -9.891 1.00 0.00 O ATOM 480 OE2 GLU A 31 -4.956 -6.742 -8.337 1.00 0.00 O ATOM 0 H GLU A 31 -6.584 -2.046 -5.944 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.682 -3.779 -6.585 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.517 -3.475 -7.818 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.689 -4.325 -6.529 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.044 -6.349 -6.981 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.896 -5.500 -8.256 1.00 0.00 H new ATOM 487 N GLU A 32 -6.912 -4.666 -3.952 1.00 0.00 N ATOM 488 CA GLU A 32 -6.898 -5.552 -2.793 1.00 0.00 C ATOM 489 C GLU A 32 -8.163 -5.371 -1.960 1.00 0.00 C ATOM 490 O GLU A 32 -8.765 -6.346 -1.506 1.00 0.00 O ATOM 491 CB GLU A 32 -5.662 -5.286 -1.932 1.00 0.00 C ATOM 492 CG GLU A 32 -4.354 -5.652 -2.613 1.00 0.00 C ATOM 493 CD GLU A 32 -4.265 -7.127 -2.953 1.00 0.00 C ATOM 494 OE1 GLU A 32 -3.841 -7.912 -2.078 1.00 0.00 O ATOM 495 OE2 GLU A 32 -4.620 -7.497 -4.091 1.00 0.00 O ATOM 0 H GLU A 32 -6.181 -3.955 -3.949 1.00 0.00 H new ATOM 0 HA GLU A 32 -6.863 -6.580 -3.152 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.638 -4.230 -1.662 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.748 -5.850 -1.003 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.248 -5.066 -3.526 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.522 -5.382 -1.962 1.00 0.00 H new ATOM 502 N ARG A 33 -8.559 -4.118 -1.766 1.00 0.00 N ATOM 503 CA ARG A 33 -9.753 -3.802 -0.990 1.00 0.00 C ATOM 504 C ARG A 33 -10.986 -4.452 -1.611 1.00 0.00 C ATOM 505 O ARG A 33 -11.774 -5.098 -0.920 1.00 0.00 O ATOM 506 CB ARG A 33 -9.945 -2.285 -0.912 1.00 0.00 C ATOM 507 CG ARG A 33 -11.143 -1.864 -0.075 1.00 0.00 C ATOM 508 CD ARG A 33 -11.337 -0.357 -0.098 1.00 0.00 C ATOM 509 NE ARG A 33 -11.568 0.141 -1.452 1.00 0.00 N ATOM 510 CZ ARG A 33 -11.539 1.428 -1.779 1.00 0.00 C ATOM 511 NH1 ARG A 33 -11.298 2.348 -0.854 1.00 0.00 N ATOM 512 NH2 ARG A 33 -11.754 1.798 -3.034 1.00 0.00 N ATOM 0 H ARG A 33 -8.070 -3.303 -2.136 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.623 -4.197 0.018 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.045 -1.834 -0.494 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.061 -1.890 -1.921 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -12.041 -2.353 -0.452 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.005 -2.198 0.953 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.182 -0.090 0.536 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.457 0.129 0.323 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.763 -0.538 -2.188 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.134 2.068 0.113 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.277 3.335 -1.110 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.942 1.094 -3.748 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.732 2.786 -3.285 1.00 0.00 H new ATOM 526 N ASP A 34 -11.142 -4.275 -2.919 1.00 0.00 N ATOM 527 CA ASP A 34 -12.274 -4.845 -3.641 1.00 0.00 C ATOM 528 C ASP A 34 -12.281 -6.367 -3.533 1.00 0.00 C ATOM 529 O ASP A 34 -13.325 -6.977 -3.305 1.00 0.00 O ATOM 530 CB ASP A 34 -12.231 -4.423 -5.111 1.00 0.00 C ATOM 531 CG ASP A 34 -12.614 -2.970 -5.309 1.00 0.00 C ATOM 532 OD1 ASP A 34 -11.731 -2.099 -5.170 1.00 0.00 O ATOM 533 OD2 ASP A 34 -13.798 -2.703 -5.604 1.00 0.00 O ATOM 0 H ASP A 34 -10.498 -3.740 -3.502 1.00 0.00 H new ATOM 0 HA ASP A 34 -13.190 -4.466 -3.188 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -11.228 -4.588 -5.504 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -12.907 -5.055 -5.687 1.00 0.00 H new ATOM 538 N THR A 35 -11.108 -6.973 -3.696 1.00 0.00 N ATOM 539 CA THR A 35 -10.981 -8.423 -3.618 1.00 0.00 C ATOM 540 C THR A 35 -11.386 -8.931 -2.238 1.00 0.00 C ATOM 541 O THR A 35 -11.931 -10.027 -2.105 1.00 0.00 O ATOM 542 CB THR A 35 -9.544 -8.884 -3.920 1.00 0.00 C ATOM 543 OG1 THR A 35 -9.118 -8.364 -5.186 1.00 0.00 O ATOM 544 CG2 THR A 35 -9.455 -10.404 -3.937 1.00 0.00 C ATOM 0 H THR A 35 -10.234 -6.482 -3.883 1.00 0.00 H new ATOM 0 HA THR A 35 -11.649 -8.840 -4.372 1.00 0.00 H new ATOM 0 HB THR A 35 -8.892 -8.505 -3.133 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.945 -7.403 -5.104 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.430 -10.706 -4.152 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.752 -10.797 -2.965 1.00 0.00 H new ATOM 0 HG23 THR A 35 -10.119 -10.799 -4.706 1.00 0.00 H new ATOM 552 N CYS A 36 -11.116 -8.127 -1.215 1.00 0.00 N ATOM 553 CA CYS A 36 -11.454 -8.495 0.154 1.00 0.00 C ATOM 554 C CYS A 36 -12.964 -8.461 0.375 1.00 0.00 C ATOM 555 O CYS A 36 -13.535 -9.379 0.964 1.00 0.00 O ATOM 556 CB CYS A 36 -10.762 -7.554 1.141 1.00 0.00 C ATOM 557 SG CYS A 36 -11.145 -7.891 2.875 1.00 0.00 S ATOM 0 H CYS A 36 -10.664 -7.217 -1.308 1.00 0.00 H new ATOM 0 HA CYS A 36 -11.105 -9.514 0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.684 -7.624 0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -11.048 -6.528 0.910 1.00 0.00 H new ATOM 0 HG CYS A 36 -10.168 -7.474 3.624 1.00 0.00 H new ATOM 563 N ILE A 37 -13.604 -7.398 -0.102 1.00 0.00 N ATOM 564 CA ILE A 37 -15.047 -7.245 0.046 1.00 0.00 C ATOM 565 C ILE A 37 -15.802 -8.289 -0.774 1.00 0.00 C ATOM 566 O ILE A 37 -16.919 -8.675 -0.428 1.00 0.00 O ATOM 567 CB ILE A 37 -15.508 -5.835 -0.382 1.00 0.00 C ATOM 568 CG1 ILE A 37 -14.743 -4.766 0.403 1.00 0.00 C ATOM 569 CG2 ILE A 37 -17.008 -5.680 -0.173 1.00 0.00 C ATOM 570 CD1 ILE A 37 -15.017 -3.353 -0.068 1.00 0.00 C ATOM 0 H ILE A 37 -13.147 -6.630 -0.594 1.00 0.00 H new ATOM 0 HA ILE A 37 -15.274 -7.389 1.102 1.00 0.00 H new ATOM 0 HB ILE A 37 -15.294 -5.705 -1.443 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -15.005 -4.845 1.458 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -13.674 -4.965 0.324 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -17.317 -4.681 -0.480 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -17.537 -6.422 -0.770 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -17.246 -5.826 0.881 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -14.441 -2.651 0.534 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -14.728 -3.256 -1.115 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -16.080 -3.134 0.037 1.00 0.00 H new ATOM 582 N LEU A 38 -15.185 -8.745 -1.860 1.00 0.00 N ATOM 583 CA LEU A 38 -15.804 -9.743 -2.725 1.00 0.00 C ATOM 584 C LEU A 38 -15.544 -11.156 -2.212 1.00 0.00 C ATOM 585 O LEU A 38 -16.365 -12.054 -2.397 1.00 0.00 O ATOM 586 CB LEU A 38 -15.279 -9.605 -4.154 1.00 0.00 C ATOM 587 CG LEU A 38 -15.653 -8.302 -4.862 1.00 0.00 C ATOM 588 CD1 LEU A 38 -15.002 -8.242 -6.233 1.00 0.00 C ATOM 589 CD2 LEU A 38 -17.166 -8.172 -4.982 1.00 0.00 C ATOM 0 H LEU A 38 -14.259 -8.440 -2.161 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.880 -9.569 -2.719 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -14.193 -9.690 -4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -15.654 -10.441 -4.744 1.00 0.00 H new ATOM 0 HG LEU A 38 -15.285 -7.467 -4.266 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -15.277 -7.309 -6.726 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -13.919 -8.289 -6.124 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -15.343 -9.084 -6.835 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -17.412 -7.239 -5.488 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -17.559 -9.011 -5.556 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -17.611 -8.173 -3.987 1.00 0.00 H new ATOM 601 N PHE A 39 -14.398 -11.345 -1.566 1.00 0.00 N ATOM 602 CA PHE A 39 -14.026 -12.653 -1.034 1.00 0.00 C ATOM 603 C PHE A 39 -14.560 -12.838 0.384 1.00 0.00 C ATOM 604 O PHE A 39 -15.453 -13.652 0.620 1.00 0.00 O ATOM 605 CB PHE A 39 -12.505 -12.815 -1.047 1.00 0.00 C ATOM 606 CG PHE A 39 -12.049 -14.235 -0.875 1.00 0.00 C ATOM 607 CD1 PHE A 39 -11.866 -14.772 0.390 1.00 0.00 C ATOM 608 CD2 PHE A 39 -11.804 -15.034 -1.980 1.00 0.00 C ATOM 609 CE1 PHE A 39 -11.447 -16.078 0.549 1.00 0.00 C ATOM 610 CE2 PHE A 39 -11.386 -16.343 -1.827 1.00 0.00 C ATOM 611 CZ PHE A 39 -11.207 -16.865 -0.561 1.00 0.00 C ATOM 0 H PHE A 39 -13.711 -10.610 -1.398 1.00 0.00 H new ATOM 0 HA PHE A 39 -14.472 -13.418 -1.670 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.115 -12.429 -1.989 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.077 -12.206 -0.251 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -12.053 -14.162 1.261 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.941 -14.630 -2.972 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -11.307 -16.484 1.540 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -11.200 -16.956 -2.696 1.00 0.00 H new ATOM 0 HZ PHE A 39 -10.880 -17.887 -0.439 1.00 0.00 H new ATOM 621 N ASN A 40 -14.005 -12.079 1.324 1.00 0.00 N ATOM 622 CA ASN A 40 -14.422 -12.161 2.721 1.00 0.00 C ATOM 623 C ASN A 40 -15.840 -11.629 2.902 1.00 0.00 C ATOM 624 O ASN A 40 -16.477 -11.873 3.928 1.00 0.00 O ATOM 625 CB ASN A 40 -13.456 -11.379 3.611 1.00 0.00 C ATOM 626 CG ASN A 40 -12.046 -11.932 3.564 1.00 0.00 C ATOM 627 OD1 ASN A 40 -11.686 -12.812 4.346 1.00 0.00 O ATOM 628 ND2 ASN A 40 -11.239 -11.418 2.643 1.00 0.00 N ATOM 0 H ASN A 40 -13.265 -11.400 1.144 1.00 0.00 H new ATOM 0 HA ASN A 40 -14.408 -13.211 3.014 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -13.444 -10.335 3.299 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -13.817 -11.400 4.639 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -10.278 -11.752 2.563 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -11.580 -10.690 2.015 1.00 0.00 H new ATOM 635 N GLY A 41 -16.329 -10.902 1.902 1.00 0.00 N ATOM 636 CA GLY A 41 -17.668 -10.348 1.973 1.00 0.00 C ATOM 637 C GLY A 41 -17.711 -9.031 2.719 1.00 0.00 C ATOM 638 O GLY A 41 -16.738 -8.646 3.368 1.00 0.00 O ATOM 0 H GLY A 41 -15.821 -10.687 1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -18.052 -10.203 0.963 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -18.328 -11.063 2.465 1.00 0.00 H new ATOM 642 N GLN A 42 -18.842 -8.337 2.630 1.00 0.00 N ATOM 643 CA GLN A 42 -19.005 -7.052 3.301 1.00 0.00 C ATOM 644 C GLN A 42 -19.338 -7.245 4.777 1.00 0.00 C ATOM 645 O GLN A 42 -20.082 -8.156 5.142 1.00 0.00 O ATOM 646 CB GLN A 42 -20.102 -6.230 2.620 1.00 0.00 C ATOM 647 CG GLN A 42 -21.467 -6.899 2.638 1.00 0.00 C ATOM 648 CD GLN A 42 -22.533 -6.065 1.956 1.00 0.00 C ATOM 649 OE1 GLN A 42 -23.200 -5.248 2.590 1.00 0.00 O ATOM 650 NE2 GLN A 42 -22.698 -6.267 0.654 1.00 0.00 N ATOM 0 H GLN A 42 -19.658 -8.643 2.100 1.00 0.00 H new ATOM 0 HA GLN A 42 -18.061 -6.512 3.229 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -20.176 -5.260 3.112 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -19.813 -6.041 1.586 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -21.399 -7.869 2.145 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -21.762 -7.086 3.670 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -22.123 -6.955 0.168 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -23.400 -5.734 0.140 1.00 0.00 H new ATOM 659 N ASP A 43 -18.781 -6.377 5.618 1.00 0.00 N ATOM 660 CA ASP A 43 -19.010 -6.439 7.059 1.00 0.00 C ATOM 661 C ASP A 43 -18.648 -7.814 7.614 1.00 0.00 C ATOM 662 O ASP A 43 -19.483 -8.718 7.660 1.00 0.00 O ATOM 663 CB ASP A 43 -20.468 -6.110 7.386 1.00 0.00 C ATOM 664 CG ASP A 43 -20.741 -6.117 8.877 1.00 0.00 C ATOM 665 OD1 ASP A 43 -20.542 -5.066 9.521 1.00 0.00 O ATOM 666 OD2 ASP A 43 -21.151 -7.174 9.400 1.00 0.00 O ATOM 0 H ASP A 43 -18.165 -5.619 5.324 1.00 0.00 H new ATOM 0 HA ASP A 43 -18.366 -5.697 7.531 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -20.717 -5.130 6.978 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -21.120 -6.834 6.897 1.00 0.00 H new ATOM 719 N CYS A 47 -12.711 -7.047 7.233 1.00 0.00 N ATOM 720 CA CYS A 47 -12.629 -6.468 5.897 1.00 0.00 C ATOM 721 C CYS A 47 -12.462 -4.954 5.975 1.00 0.00 C ATOM 722 O CYS A 47 -12.351 -4.279 4.951 1.00 0.00 O ATOM 723 CB CYS A 47 -13.877 -6.819 5.084 1.00 0.00 C ATOM 724 SG CYS A 47 -15.422 -6.222 5.808 1.00 0.00 S ATOM 0 HA CYS A 47 -11.756 -6.888 5.398 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.773 -6.403 4.082 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -13.934 -7.902 4.975 1.00 0.00 H new ATOM 0 HG CYS A 47 -15.300 -6.160 7.101 1.00 0.00 H new ATOM 730 N LYS A 48 -12.445 -4.429 7.196 1.00 0.00 N ATOM 731 CA LYS A 48 -12.288 -2.995 7.412 1.00 0.00 C ATOM 732 C LYS A 48 -10.812 -2.619 7.487 1.00 0.00 C ATOM 733 O LYS A 48 -10.462 -1.440 7.491 1.00 0.00 O ATOM 734 CB LYS A 48 -13.003 -2.568 8.696 1.00 0.00 C ATOM 735 CG LYS A 48 -14.504 -2.808 8.664 1.00 0.00 C ATOM 736 CD LYS A 48 -15.150 -2.561 10.022 1.00 0.00 C ATOM 737 CE LYS A 48 -15.155 -1.083 10.390 1.00 0.00 C ATOM 738 NZ LYS A 48 -13.823 -0.617 10.862 1.00 0.00 N ATOM 0 H LYS A 48 -12.538 -4.976 8.052 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.737 -2.473 6.567 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -12.574 -3.111 9.539 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -12.816 -1.508 8.871 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -14.960 -2.154 7.921 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -14.701 -3.833 8.350 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -16.174 -2.935 10.010 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -14.614 -3.123 10.786 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -15.457 -0.495 9.523 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -15.897 -0.907 11.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -13.944 -0.005 11.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -13.239 -1.438 11.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -13.354 -0.081 10.104 1.00 0.00 H new ATOM 752 N GLU A 49 -9.953 -3.632 7.548 1.00 0.00 N ATOM 753 CA GLU A 49 -8.512 -3.411 7.623 1.00 0.00 C ATOM 754 C GLU A 49 -7.994 -2.760 6.346 1.00 0.00 C ATOM 755 O GLU A 49 -7.275 -1.761 6.396 1.00 0.00 O ATOM 756 CB GLU A 49 -7.783 -4.732 7.865 1.00 0.00 C ATOM 757 CG GLU A 49 -8.167 -5.410 9.170 1.00 0.00 C ATOM 758 CD GLU A 49 -7.880 -4.545 10.382 1.00 0.00 C ATOM 759 OE1 GLU A 49 -6.718 -4.532 10.842 1.00 0.00 O ATOM 760 OE2 GLU A 49 -8.817 -3.879 10.871 1.00 0.00 O ATOM 0 H GLU A 49 -10.229 -4.614 7.547 1.00 0.00 H new ATOM 0 HA GLU A 49 -8.318 -2.738 8.458 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.993 -5.410 7.038 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.708 -4.550 7.863 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -9.228 -5.658 9.148 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.622 -6.350 9.261 1.00 0.00 H new ATOM 767 N PHE A 50 -8.359 -3.331 5.203 1.00 0.00 N ATOM 768 CA PHE A 50 -7.927 -2.807 3.913 1.00 0.00 C ATOM 769 C PHE A 50 -8.484 -1.407 3.675 1.00 0.00 C ATOM 770 O PHE A 50 -7.788 -0.533 3.157 1.00 0.00 O ATOM 771 CB PHE A 50 -8.365 -3.743 2.785 1.00 0.00 C ATOM 772 CG PHE A 50 -7.705 -5.092 2.839 1.00 0.00 C ATOM 773 CD1 PHE A 50 -8.226 -6.103 3.631 1.00 0.00 C ATOM 774 CD2 PHE A 50 -6.563 -5.348 2.098 1.00 0.00 C ATOM 775 CE1 PHE A 50 -7.621 -7.343 3.682 1.00 0.00 C ATOM 776 CE2 PHE A 50 -5.952 -6.587 2.144 1.00 0.00 C ATOM 777 CZ PHE A 50 -6.482 -7.586 2.939 1.00 0.00 C ATOM 0 H PHE A 50 -8.954 -4.158 5.144 1.00 0.00 H new ATOM 0 HA PHE A 50 -6.839 -2.746 3.923 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.446 -3.874 2.830 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -8.140 -3.275 1.827 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -9.116 -5.919 4.215 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -6.145 -4.570 1.477 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -8.038 -8.123 4.302 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -5.063 -6.774 1.560 1.00 0.00 H new ATOM 0 HZ PHE A 50 -6.006 -8.555 2.979 1.00 0.00 H new ATOM 787 N ILE A 51 -9.743 -1.201 4.051 1.00 0.00 N ATOM 788 CA ILE A 51 -10.387 0.096 3.881 1.00 0.00 C ATOM 789 C ILE A 51 -9.653 1.175 4.671 1.00 0.00 C ATOM 790 O ILE A 51 -9.192 2.168 4.107 1.00 0.00 O ATOM 791 CB ILE A 51 -11.860 0.057 4.335 1.00 0.00 C ATOM 792 CG1 ILE A 51 -12.608 -1.072 3.622 1.00 0.00 C ATOM 793 CG2 ILE A 51 -12.531 1.397 4.065 1.00 0.00 C ATOM 794 CD1 ILE A 51 -14.002 -1.310 4.163 1.00 0.00 C ATOM 0 H ILE A 51 -10.336 -1.915 4.475 1.00 0.00 H new ATOM 0 HA ILE A 51 -10.350 0.334 2.818 1.00 0.00 H new ATOM 0 HB ILE A 51 -11.890 -0.135 5.408 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.674 -0.839 2.559 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -12.031 -1.992 3.711 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.571 1.355 4.390 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -12.010 2.182 4.614 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.493 1.614 2.998 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -14.473 -2.124 3.611 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -13.942 -1.575 5.219 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -14.596 -0.403 4.049 1.00 0.00 H new ATOM 806 N GLU A 52 -9.548 0.972 5.982 1.00 0.00 N ATOM 807 CA GLU A 52 -8.871 1.925 6.854 1.00 0.00 C ATOM 808 C GLU A 52 -7.415 2.106 6.439 1.00 0.00 C ATOM 809 O GLU A 52 -6.842 3.183 6.605 1.00 0.00 O ATOM 810 CB GLU A 52 -8.946 1.460 8.309 1.00 0.00 C ATOM 811 CG GLU A 52 -10.364 1.389 8.852 1.00 0.00 C ATOM 812 CD GLU A 52 -10.415 0.886 10.281 1.00 0.00 C ATOM 813 OE1 GLU A 52 -10.265 1.710 11.207 1.00 0.00 O ATOM 814 OE2 GLU A 52 -10.604 -0.334 10.474 1.00 0.00 O ATOM 0 H GLU A 52 -9.924 0.155 6.463 1.00 0.00 H new ATOM 0 HA GLU A 52 -9.377 2.886 6.761 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -8.484 0.476 8.392 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -8.362 2.139 8.930 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -10.818 2.379 8.802 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -10.960 0.732 8.218 1.00 0.00 H new ATOM 821 N LYS A 53 -6.821 1.047 5.900 1.00 0.00 N ATOM 822 CA LYS A 53 -5.431 1.093 5.460 1.00 0.00 C ATOM 823 C LYS A 53 -5.269 2.032 4.270 1.00 0.00 C ATOM 824 O LYS A 53 -4.293 2.775 4.182 1.00 0.00 O ATOM 825 CB LYS A 53 -4.942 -0.307 5.098 1.00 0.00 C ATOM 826 CG LYS A 53 -3.530 -0.336 4.534 1.00 0.00 C ATOM 827 CD LYS A 53 -3.071 -1.758 4.257 1.00 0.00 C ATOM 828 CE LYS A 53 -1.668 -1.785 3.671 1.00 0.00 C ATOM 829 NZ LYS A 53 -1.212 -3.174 3.391 1.00 0.00 N ATOM 0 H LYS A 53 -7.279 0.147 5.757 1.00 0.00 H new ATOM 0 HA LYS A 53 -4.826 1.475 6.283 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -4.981 -0.937 5.987 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -5.624 -0.743 4.368 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.493 0.246 3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.846 0.138 5.238 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.092 -2.335 5.182 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -3.765 -2.238 3.566 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -1.648 -1.203 2.749 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -0.975 -1.308 4.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -0.252 -3.150 2.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -1.207 -3.722 4.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -1.858 -3.621 2.710 1.00 0.00 H new ATOM 843 N TYR A 54 -6.233 1.992 3.355 1.00 0.00 N ATOM 844 CA TYR A 54 -6.196 2.845 2.173 1.00 0.00 C ATOM 845 C TYR A 54 -6.442 4.302 2.553 1.00 0.00 C ATOM 846 O TYR A 54 -5.834 5.211 1.987 1.00 0.00 O ATOM 847 CB TYR A 54 -7.240 2.389 1.152 1.00 0.00 C ATOM 848 CG TYR A 54 -7.231 3.198 -0.128 1.00 0.00 C ATOM 849 CD1 TYR A 54 -6.067 3.338 -0.875 1.00 0.00 C ATOM 850 CD2 TYR A 54 -8.383 3.823 -0.586 1.00 0.00 C ATOM 851 CE1 TYR A 54 -6.052 4.078 -2.041 1.00 0.00 C ATOM 852 CE2 TYR A 54 -8.377 4.564 -1.752 1.00 0.00 C ATOM 853 CZ TYR A 54 -7.209 4.690 -2.475 1.00 0.00 C ATOM 854 OH TYR A 54 -7.198 5.428 -3.637 1.00 0.00 O ATOM 0 H TYR A 54 -7.047 1.380 3.409 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.205 2.763 1.726 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -7.066 1.341 0.910 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -8.230 2.452 1.604 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -5.159 2.860 -0.538 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -9.299 3.728 -0.022 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -5.139 4.177 -2.610 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -9.282 5.042 -2.096 1.00 0.00 H new ATOM 0 HH TYR A 54 -6.587 6.187 -3.537 1.00 0.00 H new ATOM 864 N LYS A 55 -7.336 4.517 3.515 1.00 0.00 N ATOM 865 CA LYS A 55 -7.660 5.863 3.971 1.00 0.00 C ATOM 866 C LYS A 55 -6.443 6.540 4.596 1.00 0.00 C ATOM 867 O LYS A 55 -6.085 7.657 4.223 1.00 0.00 O ATOM 868 CB LYS A 55 -8.809 5.826 4.980 1.00 0.00 C ATOM 869 CG LYS A 55 -10.135 5.393 4.374 1.00 0.00 C ATOM 870 CD LYS A 55 -11.279 5.566 5.361 1.00 0.00 C ATOM 871 CE LYS A 55 -12.617 5.221 4.727 1.00 0.00 C ATOM 872 NZ LYS A 55 -13.754 5.466 5.658 1.00 0.00 N ATOM 0 H LYS A 55 -7.848 3.775 3.993 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.969 6.443 3.101 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -8.549 5.144 5.790 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.926 6.816 5.422 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.335 5.978 3.477 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -10.073 4.349 4.066 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.111 4.929 6.229 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -11.299 6.595 5.720 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.754 5.815 3.823 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.616 4.174 4.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.648 5.218 5.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.638 4.881 6.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.772 6.470 5.928 1.00 0.00 H new ATOM 886 N GLU A 56 -5.810 5.858 5.547 1.00 0.00 N ATOM 887 CA GLU A 56 -4.635 6.400 6.220 1.00 0.00 C ATOM 888 C GLU A 56 -3.479 6.577 5.237 1.00 0.00 C ATOM 889 O GLU A 56 -2.758 7.575 5.286 1.00 0.00 O ATOM 890 CB GLU A 56 -4.209 5.490 7.376 1.00 0.00 C ATOM 891 CG GLU A 56 -3.799 4.092 6.937 1.00 0.00 C ATOM 892 CD GLU A 56 -3.325 3.233 8.093 1.00 0.00 C ATOM 893 OE1 GLU A 56 -2.115 3.267 8.401 1.00 0.00 O ATOM 894 OE2 GLU A 56 -4.164 2.526 8.690 1.00 0.00 O ATOM 0 H GLU A 56 -6.091 4.931 5.868 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.899 7.378 6.623 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.376 5.954 7.904 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.032 5.411 8.086 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.644 3.605 6.451 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.004 4.167 6.195 1.00 0.00 H new ATOM 901 N CYS A 57 -3.312 5.602 4.346 1.00 0.00 N ATOM 902 CA CYS A 57 -2.249 5.650 3.351 1.00 0.00 C ATOM 903 C CYS A 57 -2.393 6.887 2.473 1.00 0.00 C ATOM 904 O CYS A 57 -1.420 7.594 2.211 1.00 0.00 O ATOM 905 CB CYS A 57 -2.273 4.389 2.486 1.00 0.00 C ATOM 906 SG CYS A 57 -0.978 4.331 1.227 1.00 0.00 S ATOM 0 H CYS A 57 -3.900 4.770 4.295 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.294 5.702 3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.176 3.517 3.132 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.244 4.316 1.996 1.00 0.00 H new ATOM 0 HG CYS A 57 -1.081 3.226 0.549 1.00 0.00 H new ATOM 912 N MET A 58 -3.616 7.141 2.021 1.00 0.00 N ATOM 913 CA MET A 58 -3.896 8.298 1.179 1.00 0.00 C ATOM 914 C MET A 58 -3.643 9.587 1.949 1.00 0.00 C ATOM 915 O MET A 58 -3.122 10.558 1.401 1.00 0.00 O ATOM 916 CB MET A 58 -5.345 8.258 0.690 1.00 0.00 C ATOM 917 CG MET A 58 -5.602 7.200 -0.370 1.00 0.00 C ATOM 918 SD MET A 58 -4.871 7.621 -1.964 1.00 0.00 S ATOM 919 CE MET A 58 -5.756 9.129 -2.353 1.00 0.00 C ATOM 0 H MET A 58 -4.430 6.561 2.224 1.00 0.00 H new ATOM 0 HA MET A 58 -3.230 8.268 0.316 1.00 0.00 H new ATOM 0 HB2 MET A 58 -6.001 8.075 1.541 1.00 0.00 H new ATOM 0 HB3 MET A 58 -5.611 9.235 0.287 1.00 0.00 H new ATOM 0 HG2 MET A 58 -5.199 6.246 -0.031 1.00 0.00 H new ATOM 0 HG3 MET A 58 -6.677 7.067 -0.492 1.00 0.00 H new ATOM 0 HE1 MET A 58 -5.832 9.238 -3.435 1.00 0.00 H new ATOM 0 HE2 MET A 58 -6.756 9.085 -1.922 1.00 0.00 H new ATOM 0 HE3 MET A 58 -5.219 9.983 -1.939 1.00 0.00 H new ATOM 929 N LYS A 59 -4.013 9.586 3.225 1.00 0.00 N ATOM 930 CA LYS A 59 -3.827 10.751 4.082 1.00 0.00 C ATOM 931 C LYS A 59 -2.345 11.049 4.278 1.00 0.00 C ATOM 932 O LYS A 59 -1.953 12.203 4.460 1.00 0.00 O ATOM 933 CB LYS A 59 -4.498 10.516 5.438 1.00 0.00 C ATOM 934 CG LYS A 59 -4.316 11.664 6.418 1.00 0.00 C ATOM 935 CD LYS A 59 -5.067 11.417 7.718 1.00 0.00 C ATOM 936 CE LYS A 59 -4.503 10.227 8.480 1.00 0.00 C ATOM 937 NZ LYS A 59 -3.073 10.430 8.847 1.00 0.00 N ATOM 0 H LYS A 59 -4.445 8.788 3.690 1.00 0.00 H new ATOM 0 HA LYS A 59 -4.289 11.611 3.597 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.564 10.349 5.282 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.094 9.605 5.880 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -3.255 11.797 6.630 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -4.669 12.590 5.964 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -5.013 12.308 8.344 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.121 11.243 7.501 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -5.090 10.063 9.384 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -4.598 9.328 7.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -2.798 9.734 9.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -2.477 10.308 8.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -2.945 11.390 9.225 1.00 0.00 H new ATOM 951 N GLY A 60 -1.525 10.003 4.239 1.00 0.00 N ATOM 952 CA GLY A 60 -0.094 10.171 4.417 1.00 0.00 C ATOM 953 C GLY A 60 0.598 10.688 3.171 1.00 0.00 C ATOM 954 O GLY A 60 1.769 11.064 3.216 1.00 0.00 O ATOM 0 H GLY A 60 -1.827 9.041 4.087 1.00 0.00 H new ATOM 0 HA2 GLY A 60 0.086 10.862 5.240 1.00 0.00 H new ATOM 0 HA3 GLY A 60 0.347 9.215 4.701 1.00 0.00 H new ATOM 958 N TYR A 61 -0.126 10.709 2.055 1.00 0.00 N ATOM 959 CA TYR A 61 0.432 11.185 0.793 1.00 0.00 C ATOM 960 C TYR A 61 -0.560 12.084 0.061 1.00 0.00 C ATOM 961 O TYR A 61 -0.483 12.248 -1.157 1.00 0.00 O ATOM 962 CB TYR A 61 0.817 9.999 -0.097 1.00 0.00 C ATOM 963 CG TYR A 61 1.842 9.081 0.527 1.00 0.00 C ATOM 964 CD1 TYR A 61 3.175 9.456 0.616 1.00 0.00 C ATOM 965 CD2 TYR A 61 1.475 7.838 1.028 1.00 0.00 C ATOM 966 CE1 TYR A 61 4.115 8.621 1.186 1.00 0.00 C ATOM 967 CE2 TYR A 61 2.410 6.996 1.600 1.00 0.00 C ATOM 968 CZ TYR A 61 3.729 7.393 1.678 1.00 0.00 C ATOM 969 OH TYR A 61 4.663 6.559 2.247 1.00 0.00 O ATOM 0 H TYR A 61 -1.097 10.403 1.999 1.00 0.00 H new ATOM 0 HA TYR A 61 1.325 11.769 1.017 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -0.079 9.424 -0.329 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.207 10.377 -1.042 1.00 0.00 H new ATOM 0 HD1 TYR A 61 3.482 10.418 0.233 1.00 0.00 H new ATOM 0 HD2 TYR A 61 0.443 7.525 0.970 1.00 0.00 H new ATOM 0 HE1 TYR A 61 5.148 8.929 1.246 1.00 0.00 H new ATOM 0 HE2 TYR A 61 2.110 6.032 1.984 1.00 0.00 H new ATOM 0 HH TYR A 61 4.226 5.733 2.544 1.00 0.00 H new ATOM 979 N GLY A 62 -1.485 12.670 0.814 1.00 0.00 N ATOM 980 CA GLY A 62 -2.481 13.543 0.218 1.00 0.00 C ATOM 981 C GLY A 62 -3.708 12.782 -0.242 1.00 0.00 C ATOM 982 O GLY A 62 -3.728 12.231 -1.343 1.00 0.00 O ATOM 0 H GLY A 62 -1.563 12.557 1.825 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.777 14.302 0.943 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -2.041 14.067 -0.631 1.00 0.00 H new ATOM 986 N PHE A 63 -4.733 12.750 0.606 1.00 0.00 N ATOM 987 CA PHE A 63 -5.970 12.047 0.289 1.00 0.00 C ATOM 988 C PHE A 63 -6.628 12.615 -0.964 1.00 0.00 C ATOM 989 O PHE A 63 -6.264 13.692 -1.435 1.00 0.00 O ATOM 990 CB PHE A 63 -6.939 12.121 1.469 1.00 0.00 C ATOM 991 CG PHE A 63 -7.263 13.523 1.890 1.00 0.00 C ATOM 992 CD1 PHE A 63 -6.442 14.197 2.776 1.00 0.00 C ATOM 993 CD2 PHE A 63 -8.386 14.164 1.399 1.00 0.00 C ATOM 994 CE1 PHE A 63 -6.736 15.490 3.168 1.00 0.00 C ATOM 995 CE2 PHE A 63 -8.688 15.456 1.787 1.00 0.00 C ATOM 996 CZ PHE A 63 -7.861 16.119 2.673 1.00 0.00 C ATOM 0 H PHE A 63 -4.730 13.204 1.519 1.00 0.00 H new ATOM 0 HA PHE A 63 -5.720 11.004 0.095 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -7.863 11.607 1.203 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.509 11.586 2.316 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -5.562 13.708 3.166 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -9.034 13.650 0.705 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -6.087 16.007 3.860 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -9.568 15.946 1.398 1.00 0.00 H new ATOM 0 HZ PHE A 63 -8.094 17.128 2.978 1.00 0.00 H new ATOM 1006 N GLU A 64 -7.598 11.879 -1.497 1.00 0.00 N ATOM 1007 CA GLU A 64 -8.313 12.301 -2.697 1.00 0.00 C ATOM 1008 C GLU A 64 -9.736 11.751 -2.699 1.00 0.00 C ATOM 1009 O GLU A 64 -10.685 12.458 -3.041 1.00 0.00 O ATOM 1010 CB GLU A 64 -7.569 11.832 -3.947 1.00 0.00 C ATOM 1011 CG GLU A 64 -8.213 12.289 -5.247 1.00 0.00 C ATOM 1012 CD GLU A 64 -7.481 11.777 -6.472 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -6.533 12.453 -6.922 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -7.858 10.700 -6.981 1.00 0.00 O ATOM 0 H GLU A 64 -7.908 10.985 -1.116 1.00 0.00 H new ATOM 0 HA GLU A 64 -8.363 13.390 -2.701 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.544 12.201 -3.910 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.516 10.743 -3.941 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -9.247 11.945 -5.276 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -8.238 13.378 -5.272 1.00 0.00 H new ATOM 1021 N VAL A 65 -9.874 10.486 -2.316 1.00 0.00 N ATOM 1022 CA VAL A 65 -11.168 9.835 -2.265 1.00 0.00 C ATOM 1023 C VAL A 65 -12.057 10.456 -1.187 1.00 0.00 C ATOM 1024 O VAL A 65 -11.559 10.938 -0.170 1.00 0.00 O ATOM 1025 CB VAL A 65 -11.003 8.333 -1.985 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -10.384 7.630 -3.184 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -10.161 8.112 -0.738 1.00 0.00 C ATOM 0 H VAL A 65 -9.095 9.891 -2.035 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.645 9.974 -3.235 1.00 0.00 H new ATOM 0 HB VAL A 65 -11.990 7.905 -1.811 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -10.275 6.567 -2.967 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -11.029 7.758 -4.054 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -9.404 8.060 -3.392 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -10.055 7.043 -0.555 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -9.176 8.555 -0.881 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -10.648 8.580 0.118 1.00 0.00 H new