USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 458 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 30:sc= 0.747! USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.26 K(o=-0.26,f=-13!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.47 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.296 X(o=-0.3,f=-0.082) USER MOD Single : A 35 GLN : amide:sc= -0.364 K(o=-0.36,f=-3.6!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -60:sc= -3.73! USER MOD Single : A 43 LYS NZ :NH3+ -163:sc= -1.11 (180deg=-2.05!) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot -169:sc= -1.81! USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 61 SER OG : rot -95:sc= 1.22 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.615 K(o=-0.61,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.899 -7.968 14.874 1.00 0.00 N ATOM 2 CA GLY A 1 -13.407 -6.737 14.205 1.00 0.00 C ATOM 3 C GLY A 1 -12.530 -6.417 12.995 1.00 0.00 C ATOM 4 O GLY A 1 -11.853 -5.407 12.956 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.495 -8.187 15.698 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.928 -8.764 14.205 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.919 -7.814 15.187 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.441 -6.881 13.891 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.400 -5.901 14.904 1.00 0.00 H new ATOM 10 N LYS A 2 -12.536 -7.266 12.005 1.00 0.00 N ATOM 11 CA LYS A 2 -11.703 -7.010 10.796 1.00 0.00 C ATOM 12 C LYS A 2 -12.607 -6.607 9.631 1.00 0.00 C ATOM 13 O LYS A 2 -12.966 -7.420 8.801 1.00 0.00 O ATOM 14 CB LYS A 2 -10.936 -8.280 10.426 1.00 0.00 C ATOM 15 CG LYS A 2 -10.269 -8.858 11.675 1.00 0.00 C ATOM 16 CD LYS A 2 -10.164 -10.378 11.541 1.00 0.00 C ATOM 17 CE LYS A 2 -8.710 -10.767 11.268 1.00 0.00 C ATOM 18 NZ LYS A 2 -8.025 -11.064 12.556 1.00 0.00 N ATOM 0 H LYS A 2 -13.082 -8.127 11.981 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.997 -6.206 11.006 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.615 -9.014 9.991 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.183 -8.055 9.670 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.277 -8.424 11.804 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.848 -8.600 12.562 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.515 -10.859 12.454 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.803 -10.727 10.730 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.672 -11.638 10.614 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.197 -9.957 10.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.036 -11.328 12.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.050 -10.221 13.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.510 -11.850 13.034 1.00 0.00 H new ATOM 32 N GLU A 3 -12.981 -5.359 9.561 1.00 0.00 N ATOM 33 CA GLU A 3 -13.864 -4.909 8.448 1.00 0.00 C ATOM 34 C GLU A 3 -13.622 -3.428 8.168 1.00 0.00 C ATOM 35 O GLU A 3 -14.419 -2.773 7.529 1.00 0.00 O ATOM 36 CB GLU A 3 -15.327 -5.125 8.839 1.00 0.00 C ATOM 37 CG GLU A 3 -15.536 -4.701 10.294 1.00 0.00 C ATOM 38 CD GLU A 3 -17.020 -4.414 10.535 1.00 0.00 C ATOM 39 OE1 GLU A 3 -17.836 -5.038 9.877 1.00 0.00 O ATOM 40 OE2 GLU A 3 -17.313 -3.578 11.373 1.00 0.00 O ATOM 0 H GLU A 3 -12.714 -4.632 10.225 1.00 0.00 H new ATOM 0 HA GLU A 3 -13.639 -5.486 7.551 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.978 -4.547 8.184 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -15.597 -6.173 8.713 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.193 -5.488 10.966 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.943 -3.813 10.514 1.00 0.00 H new ATOM 47 N CYS A 4 -12.526 -2.893 8.631 1.00 0.00 N ATOM 48 CA CYS A 4 -12.245 -1.455 8.371 1.00 0.00 C ATOM 49 C CYS A 4 -10.799 -1.295 7.899 1.00 0.00 C ATOM 50 O CYS A 4 -9.885 -1.177 8.691 1.00 0.00 O ATOM 51 CB CYS A 4 -12.464 -0.638 9.646 1.00 0.00 C ATOM 52 SG CYS A 4 -12.561 1.120 9.221 1.00 0.00 S ATOM 0 H CYS A 4 -11.818 -3.386 9.174 1.00 0.00 H new ATOM 0 HA CYS A 4 -12.923 -1.093 7.598 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.381 -0.955 10.142 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.647 -0.810 10.347 1.00 0.00 H new ATOM 57 N ASP A 5 -10.586 -1.291 6.611 1.00 0.00 N ATOM 58 CA ASP A 5 -9.201 -1.141 6.082 1.00 0.00 C ATOM 59 C ASP A 5 -8.736 0.304 6.275 1.00 0.00 C ATOM 60 O ASP A 5 -7.558 0.599 6.225 1.00 0.00 O ATOM 61 CB ASP A 5 -9.187 -1.487 4.591 1.00 0.00 C ATOM 62 CG ASP A 5 -7.771 -1.881 4.168 1.00 0.00 C ATOM 63 OD1 ASP A 5 -7.168 -2.687 4.858 1.00 0.00 O ATOM 64 OD2 ASP A 5 -7.312 -1.368 3.159 1.00 0.00 O ATOM 0 H ASP A 5 -11.313 -1.385 5.902 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.531 -1.813 6.618 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.878 -2.306 4.391 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.527 -0.633 4.006 1.00 0.00 H new ATOM 69 N CYS A 6 -9.652 1.208 6.494 1.00 0.00 N ATOM 70 CA CYS A 6 -9.262 2.632 6.691 1.00 0.00 C ATOM 71 C CYS A 6 -9.503 3.026 8.149 1.00 0.00 C ATOM 72 O CYS A 6 -10.094 2.288 8.911 1.00 0.00 O ATOM 73 CB CYS A 6 -10.108 3.521 5.778 1.00 0.00 C ATOM 74 SG CYS A 6 -11.850 3.369 6.238 1.00 0.00 S ATOM 0 H CYS A 6 -10.653 1.021 6.545 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.207 2.759 6.448 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.787 4.559 5.864 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.969 3.229 4.737 1.00 0.00 H new ATOM 79 N SER A 7 -9.050 4.183 8.546 1.00 0.00 N ATOM 80 CA SER A 7 -9.258 4.621 9.954 1.00 0.00 C ATOM 81 C SER A 7 -10.075 5.914 9.971 1.00 0.00 C ATOM 82 O SER A 7 -10.232 6.548 10.997 1.00 0.00 O ATOM 83 CB SER A 7 -7.902 4.867 10.615 1.00 0.00 C ATOM 84 OG SER A 7 -8.028 5.909 11.573 1.00 0.00 O ATOM 0 H SER A 7 -8.545 4.844 7.956 1.00 0.00 H new ATOM 0 HA SER A 7 -9.795 3.845 10.501 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.549 3.955 11.097 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.161 5.137 9.862 1.00 0.00 H new ATOM 0 HG SER A 7 -8.934 5.903 11.946 1.00 0.00 H new ATOM 90 N SER A 8 -10.597 6.312 8.842 1.00 0.00 N ATOM 91 CA SER A 8 -11.404 7.564 8.795 1.00 0.00 C ATOM 92 C SER A 8 -12.751 7.276 8.122 1.00 0.00 C ATOM 93 O SER A 8 -12.800 6.623 7.097 1.00 0.00 O ATOM 94 CB SER A 8 -10.648 8.622 7.992 1.00 0.00 C ATOM 95 OG SER A 8 -9.318 8.727 8.487 1.00 0.00 O ATOM 0 H SER A 8 -10.499 5.824 7.951 1.00 0.00 H new ATOM 0 HA SER A 8 -11.575 7.928 9.808 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.635 8.353 6.936 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.154 9.584 8.069 1.00 0.00 H new ATOM 0 HG SER A 8 -8.830 9.404 7.973 1.00 0.00 H new ATOM 101 N PRO A 9 -13.812 7.770 8.717 1.00 0.00 N ATOM 102 CA PRO A 9 -15.175 7.578 8.192 1.00 0.00 C ATOM 103 C PRO A 9 -15.447 8.547 7.037 1.00 0.00 C ATOM 104 O PRO A 9 -16.410 8.405 6.309 1.00 0.00 O ATOM 105 CB PRO A 9 -16.069 7.898 9.393 1.00 0.00 C ATOM 106 CG PRO A 9 -15.229 8.789 10.338 1.00 0.00 C ATOM 107 CD PRO A 9 -13.751 8.562 9.962 1.00 0.00 C ATOM 0 HA PRO A 9 -15.344 6.577 7.794 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -16.975 8.414 9.076 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -16.383 6.984 9.898 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -15.501 9.838 10.224 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -15.408 8.525 11.380 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.230 9.507 9.808 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -13.217 8.028 10.748 1.00 0.00 H new ATOM 115 N GLU A 10 -14.609 9.533 6.866 1.00 0.00 N ATOM 116 CA GLU A 10 -14.823 10.509 5.760 1.00 0.00 C ATOM 117 C GLU A 10 -13.960 10.119 4.560 1.00 0.00 C ATOM 118 O GLU A 10 -14.187 10.562 3.450 1.00 0.00 O ATOM 119 CB GLU A 10 -14.435 11.911 6.234 1.00 0.00 C ATOM 120 CG GLU A 10 -15.508 12.447 7.185 1.00 0.00 C ATOM 121 CD GLU A 10 -15.132 13.860 7.633 1.00 0.00 C ATOM 122 OE1 GLU A 10 -14.835 14.673 6.773 1.00 0.00 O ATOM 123 OE2 GLU A 10 -15.150 14.105 8.827 1.00 0.00 O ATOM 0 H GLU A 10 -13.786 9.705 7.444 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.873 10.502 5.469 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.469 11.881 6.739 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.327 12.578 5.379 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.478 12.458 6.687 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -15.601 11.792 8.051 1.00 0.00 H new ATOM 130 N ASN A 11 -12.972 9.295 4.769 1.00 0.00 N ATOM 131 CA ASN A 11 -12.095 8.879 3.638 1.00 0.00 C ATOM 132 C ASN A 11 -12.968 8.500 2.435 1.00 0.00 C ATOM 133 O ASN A 11 -13.887 7.716 2.566 1.00 0.00 O ATOM 134 CB ASN A 11 -11.261 7.669 4.064 1.00 0.00 C ATOM 135 CG ASN A 11 -10.179 7.398 3.017 1.00 0.00 C ATOM 136 OD1 ASN A 11 -10.462 7.325 1.839 1.00 0.00 O ATOM 137 ND2 ASN A 11 -8.941 7.244 3.403 1.00 0.00 N ATOM 0 H ASN A 11 -12.733 8.891 5.675 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.432 9.700 3.364 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.803 7.854 5.036 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.901 6.794 4.175 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.211 7.062 2.714 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.704 7.306 4.393 1.00 0.00 H new ATOM 144 N PRO A 12 -12.661 9.070 1.295 1.00 0.00 N ATOM 145 CA PRO A 12 -13.409 8.806 0.054 1.00 0.00 C ATOM 146 C PRO A 12 -12.977 7.472 -0.562 1.00 0.00 C ATOM 147 O PRO A 12 -13.760 6.782 -1.186 1.00 0.00 O ATOM 148 CB PRO A 12 -13.021 9.977 -0.854 1.00 0.00 C ATOM 149 CG PRO A 12 -11.671 10.514 -0.320 1.00 0.00 C ATOM 150 CD PRO A 12 -11.545 10.023 1.135 1.00 0.00 C ATOM 0 HA PRO A 12 -14.485 8.731 0.211 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.927 9.651 -1.890 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.784 10.755 -0.833 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.842 10.148 -0.925 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.642 11.603 -0.365 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.583 9.542 1.311 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.623 10.849 1.842 1.00 0.00 H new ATOM 158 N CYS A 13 -11.735 7.104 -0.399 1.00 0.00 N ATOM 159 CA CYS A 13 -11.259 5.818 -0.982 1.00 0.00 C ATOM 160 C CYS A 13 -11.669 4.654 -0.082 1.00 0.00 C ATOM 161 O CYS A 13 -11.422 3.503 -0.388 1.00 0.00 O ATOM 162 CB CYS A 13 -9.734 5.848 -1.115 1.00 0.00 C ATOM 163 SG CYS A 13 -9.301 6.084 -2.857 1.00 0.00 S ATOM 0 H CYS A 13 -11.031 7.637 0.112 1.00 0.00 H new ATOM 0 HA CYS A 13 -11.708 5.685 -1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.319 6.655 -0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.305 4.918 -0.743 1.00 0.00 H new ATOM 168 N CYS A 14 -12.294 4.938 1.025 1.00 0.00 N ATOM 169 CA CYS A 14 -12.714 3.839 1.935 1.00 0.00 C ATOM 170 C CYS A 14 -14.229 3.882 2.131 1.00 0.00 C ATOM 171 O CYS A 14 -14.780 4.862 2.592 1.00 0.00 O ATOM 172 CB CYS A 14 -12.017 4.005 3.288 1.00 0.00 C ATOM 173 SG CYS A 14 -12.768 2.892 4.505 1.00 0.00 S ATOM 0 H CYS A 14 -12.531 5.879 1.338 1.00 0.00 H new ATOM 0 HA CYS A 14 -12.436 2.880 1.497 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.954 3.787 3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -12.100 5.038 3.626 1.00 0.00 H new ATOM 178 N ASP A 15 -14.905 2.817 1.799 1.00 0.00 N ATOM 179 CA ASP A 15 -16.381 2.790 1.981 1.00 0.00 C ATOM 180 C ASP A 15 -16.693 2.920 3.471 1.00 0.00 C ATOM 181 O ASP A 15 -16.376 2.046 4.251 1.00 0.00 O ATOM 182 CB ASP A 15 -16.940 1.462 1.466 1.00 0.00 C ATOM 183 CG ASP A 15 -18.463 1.551 1.370 1.00 0.00 C ATOM 184 OD1 ASP A 15 -19.067 2.060 2.300 1.00 0.00 O ATOM 185 OD2 ASP A 15 -19.001 1.108 0.369 1.00 0.00 O ATOM 0 H ASP A 15 -14.499 1.966 1.410 1.00 0.00 H new ATOM 0 HA ASP A 15 -16.835 3.611 1.427 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -16.516 1.232 0.488 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -16.654 0.651 2.136 1.00 0.00 H new ATOM 190 N ALA A 16 -17.304 4.002 3.869 1.00 0.00 N ATOM 191 CA ALA A 16 -17.631 4.183 5.312 1.00 0.00 C ATOM 192 C ALA A 16 -18.656 3.129 5.732 1.00 0.00 C ATOM 193 O ALA A 16 -18.624 2.623 6.835 1.00 0.00 O ATOM 194 CB ALA A 16 -18.210 5.582 5.537 1.00 0.00 C ATOM 0 H ALA A 16 -17.591 4.767 3.259 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.726 4.070 5.909 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -18.448 5.712 6.593 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.478 6.331 5.235 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.116 5.700 4.943 1.00 0.00 H new ATOM 200 N ALA A 17 -19.564 2.790 4.857 1.00 0.00 N ATOM 201 CA ALA A 17 -20.584 1.764 5.207 1.00 0.00 C ATOM 202 C ALA A 17 -19.876 0.495 5.681 1.00 0.00 C ATOM 203 O ALA A 17 -20.168 -0.034 6.735 1.00 0.00 O ATOM 204 CB ALA A 17 -21.433 1.447 3.974 1.00 0.00 C ATOM 0 H ALA A 17 -19.642 3.179 3.917 1.00 0.00 H new ATOM 0 HA ALA A 17 -21.229 2.142 6.001 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -22.180 0.696 4.230 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.932 2.354 3.633 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.792 1.065 3.179 1.00 0.00 H new ATOM 210 N THR A 18 -18.942 0.006 4.913 1.00 0.00 N ATOM 211 CA THR A 18 -18.211 -1.226 5.320 1.00 0.00 C ATOM 212 C THR A 18 -16.916 -0.832 6.033 1.00 0.00 C ATOM 213 O THR A 18 -16.236 -1.661 6.606 1.00 0.00 O ATOM 214 CB THR A 18 -17.871 -2.058 4.079 1.00 0.00 C ATOM 215 OG1 THR A 18 -16.601 -1.662 3.581 1.00 0.00 O ATOM 216 CG2 THR A 18 -18.935 -1.841 3.000 1.00 0.00 C ATOM 0 H THR A 18 -18.653 0.407 4.021 1.00 0.00 H new ATOM 0 HA THR A 18 -18.838 -1.814 5.990 1.00 0.00 H new ATOM 0 HB THR A 18 -17.846 -3.114 4.348 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.380 -2.194 2.788 1.00 0.00 H new ATOM 0 HG21 THR A 18 -18.688 -2.435 2.120 1.00 0.00 H new ATOM 0 HG22 THR A 18 -19.909 -2.147 3.382 1.00 0.00 H new ATOM 0 HG23 THR A 18 -18.967 -0.786 2.728 1.00 0.00 H new ATOM 224 N CYS A 19 -16.562 0.423 5.993 1.00 0.00 N ATOM 225 CA CYS A 19 -15.303 0.869 6.657 1.00 0.00 C ATOM 226 C CYS A 19 -14.104 0.352 5.858 1.00 0.00 C ATOM 227 O CYS A 19 -12.972 0.465 6.277 1.00 0.00 O ATOM 228 CB CYS A 19 -15.248 0.300 8.078 1.00 0.00 C ATOM 229 SG CYS A 19 -14.539 1.531 9.201 1.00 0.00 S ATOM 0 H CYS A 19 -17.091 1.161 5.528 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.276 1.958 6.700 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.250 0.026 8.409 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -14.647 -0.609 8.093 1.00 0.00 H new ATOM 234 N LYS A 20 -14.346 -0.218 4.707 1.00 0.00 N ATOM 235 CA LYS A 20 -13.216 -0.750 3.893 1.00 0.00 C ATOM 236 C LYS A 20 -13.211 -0.091 2.511 1.00 0.00 C ATOM 237 O LYS A 20 -14.173 0.526 2.101 1.00 0.00 O ATOM 238 CB LYS A 20 -13.372 -2.266 3.736 1.00 0.00 C ATOM 239 CG LYS A 20 -13.585 -2.910 5.110 1.00 0.00 C ATOM 240 CD LYS A 20 -13.207 -4.390 5.049 1.00 0.00 C ATOM 241 CE LYS A 20 -14.474 -5.236 4.904 1.00 0.00 C ATOM 242 NZ LYS A 20 -14.137 -6.522 4.232 1.00 0.00 N ATOM 0 H LYS A 20 -15.273 -0.337 4.298 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.275 -0.528 4.397 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -14.217 -2.488 3.085 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.485 -2.685 3.261 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.979 -2.400 5.859 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -14.626 -2.803 5.415 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.538 -4.571 4.208 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.668 -4.676 5.952 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.910 -5.429 5.884 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -15.221 -4.695 4.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.997 -7.098 4.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.740 -6.328 3.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.438 -7.039 4.803 1.00 0.00 H new ATOM 256 N LEU A 21 -12.126 -0.218 1.794 1.00 0.00 N ATOM 257 CA LEU A 21 -12.038 0.396 0.438 1.00 0.00 C ATOM 258 C LEU A 21 -13.357 0.198 -0.312 1.00 0.00 C ATOM 259 O LEU A 21 -13.849 -0.905 -0.446 1.00 0.00 O ATOM 260 CB LEU A 21 -10.900 -0.262 -0.342 1.00 0.00 C ATOM 261 CG LEU A 21 -9.562 0.303 0.139 1.00 0.00 C ATOM 262 CD1 LEU A 21 -8.590 -0.845 0.416 1.00 0.00 C ATOM 263 CD2 LEU A 21 -8.978 1.213 -0.942 1.00 0.00 C ATOM 0 H LEU A 21 -11.292 -0.724 2.092 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.844 1.464 0.538 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.924 -1.342 -0.199 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -11.022 -0.079 -1.409 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.718 0.874 1.054 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.637 -0.441 0.758 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.006 -1.496 1.185 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.433 -1.418 -0.498 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.025 1.617 -0.602 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.824 0.640 -1.856 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.669 2.032 -1.140 1.00 0.00 H new ATOM 275 N ARG A 22 -13.935 1.263 -0.802 1.00 0.00 N ATOM 276 CA ARG A 22 -15.225 1.143 -1.541 1.00 0.00 C ATOM 277 C ARG A 22 -14.969 0.805 -3.016 1.00 0.00 C ATOM 278 O ARG A 22 -15.591 -0.089 -3.556 1.00 0.00 O ATOM 279 CB ARG A 22 -15.993 2.465 -1.452 1.00 0.00 C ATOM 280 CG ARG A 22 -17.497 2.184 -1.422 1.00 0.00 C ATOM 281 CD ARG A 22 -18.131 2.657 -2.731 1.00 0.00 C ATOM 282 NE ARG A 22 -19.518 3.135 -2.466 1.00 0.00 N ATOM 283 CZ ARG A 22 -20.246 3.593 -3.447 1.00 0.00 C ATOM 284 NH1 ARG A 22 -20.135 3.075 -4.639 1.00 0.00 N ATOM 285 NH2 ARG A 22 -21.089 4.568 -3.233 1.00 0.00 N ATOM 0 H ARG A 22 -13.569 2.212 -0.722 1.00 0.00 H new ATOM 0 HA ARG A 22 -15.812 0.343 -1.090 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -15.697 3.010 -0.556 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -15.748 3.098 -2.305 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -17.676 1.118 -1.284 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -17.957 2.697 -0.577 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -17.535 3.459 -3.167 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -18.148 1.842 -3.455 1.00 0.00 H new ATOM 0 HE ARG A 22 -19.897 3.104 -1.520 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -19.479 2.312 -4.804 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -20.704 3.433 -5.406 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -21.177 4.970 -2.300 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -21.659 4.927 -3.999 1.00 0.00 H new ATOM 299 N PRO A 23 -14.072 1.537 -3.635 1.00 0.00 N ATOM 300 CA PRO A 23 -13.738 1.338 -5.055 1.00 0.00 C ATOM 301 C PRO A 23 -12.768 0.164 -5.224 1.00 0.00 C ATOM 302 O PRO A 23 -12.631 -0.673 -4.354 1.00 0.00 O ATOM 303 CB PRO A 23 -13.068 2.656 -5.452 1.00 0.00 C ATOM 304 CG PRO A 23 -12.547 3.294 -4.142 1.00 0.00 C ATOM 305 CD PRO A 23 -13.311 2.624 -2.986 1.00 0.00 C ATOM 0 HA PRO A 23 -14.608 1.101 -5.668 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.250 2.481 -6.151 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -13.777 3.317 -5.951 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.473 3.139 -4.037 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.715 4.371 -4.143 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.628 2.236 -2.230 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -13.974 3.330 -2.485 1.00 0.00 H new ATOM 313 N GLY A 24 -12.095 0.100 -6.340 1.00 0.00 N ATOM 314 CA GLY A 24 -11.134 -1.016 -6.569 1.00 0.00 C ATOM 315 C GLY A 24 -9.760 -0.624 -6.024 1.00 0.00 C ATOM 316 O GLY A 24 -8.752 -1.206 -6.375 1.00 0.00 O ATOM 0 H GLY A 24 -12.169 0.772 -7.103 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.488 -1.922 -6.077 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.065 -1.238 -7.634 1.00 0.00 H new ATOM 320 N ALA A 25 -9.709 0.360 -5.169 1.00 0.00 N ATOM 321 CA ALA A 25 -8.398 0.787 -4.607 1.00 0.00 C ATOM 322 C ALA A 25 -7.839 -0.327 -3.719 1.00 0.00 C ATOM 323 O ALA A 25 -8.568 -0.999 -3.017 1.00 0.00 O ATOM 324 CB ALA A 25 -8.586 2.057 -3.775 1.00 0.00 C ATOM 0 H ALA A 25 -10.517 0.886 -4.836 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.702 0.988 -5.421 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.626 2.368 -3.364 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.985 2.850 -4.407 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.282 1.858 -2.960 1.00 0.00 H new ATOM 330 N GLN A 26 -6.551 -0.528 -3.745 1.00 0.00 N ATOM 331 CA GLN A 26 -5.945 -1.598 -2.905 1.00 0.00 C ATOM 332 C GLN A 26 -5.679 -1.055 -1.501 1.00 0.00 C ATOM 333 O GLN A 26 -5.257 -1.774 -0.617 1.00 0.00 O ATOM 334 CB GLN A 26 -4.626 -2.051 -3.534 1.00 0.00 C ATOM 335 CG GLN A 26 -4.711 -3.536 -3.889 1.00 0.00 C ATOM 336 CD GLN A 26 -5.032 -3.687 -5.377 1.00 0.00 C ATOM 337 OE1 GLN A 26 -5.965 -4.373 -5.744 1.00 0.00 O ATOM 338 NE2 GLN A 26 -4.290 -3.071 -6.256 1.00 0.00 N ATOM 0 H GLN A 26 -5.891 0.003 -4.313 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.630 -2.444 -2.843 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.417 -1.464 -4.429 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -3.803 -1.879 -2.841 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.768 -4.031 -3.657 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.481 -4.021 -3.289 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.507 -2.495 -5.948 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.493 -3.166 -7.251 1.00 0.00 H new ATOM 347 N CYS A 27 -5.920 0.208 -1.285 1.00 0.00 N ATOM 348 CA CYS A 27 -5.677 0.794 0.062 1.00 0.00 C ATOM 349 C CYS A 27 -6.425 2.123 0.184 1.00 0.00 C ATOM 350 O CYS A 27 -6.467 2.911 -0.741 1.00 0.00 O ATOM 351 CB CYS A 27 -4.178 1.032 0.244 1.00 0.00 C ATOM 352 SG CYS A 27 -3.558 2.021 -1.138 1.00 0.00 S ATOM 0 H CYS A 27 -6.275 0.860 -1.984 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.034 0.108 0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.992 1.546 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.650 0.080 0.291 1.00 0.00 H new ATOM 357 N GLY A 28 -7.016 2.379 1.320 1.00 0.00 N ATOM 358 CA GLY A 28 -7.760 3.655 1.504 1.00 0.00 C ATOM 359 C GLY A 28 -6.857 4.668 2.197 1.00 0.00 C ATOM 360 O GLY A 28 -7.078 5.860 2.131 1.00 0.00 O ATOM 0 H GLY A 28 -7.015 1.758 2.129 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.086 4.042 0.539 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.657 3.484 2.098 1.00 0.00 H new ATOM 364 N GLU A 29 -5.841 4.207 2.866 1.00 0.00 N ATOM 365 CA GLU A 29 -4.934 5.152 3.563 1.00 0.00 C ATOM 366 C GLU A 29 -3.666 4.419 4.016 1.00 0.00 C ATOM 367 O GLU A 29 -3.448 3.272 3.681 1.00 0.00 O ATOM 368 CB GLU A 29 -5.666 5.732 4.766 1.00 0.00 C ATOM 369 CG GLU A 29 -6.079 4.601 5.708 1.00 0.00 C ATOM 370 CD GLU A 29 -5.834 5.025 7.157 1.00 0.00 C ATOM 371 OE1 GLU A 29 -6.162 6.153 7.487 1.00 0.00 O ATOM 372 OE2 GLU A 29 -5.321 4.215 7.913 1.00 0.00 O ATOM 0 H GLU A 29 -5.601 3.220 2.960 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.644 5.957 2.888 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.023 6.439 5.290 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.546 6.285 4.437 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.132 4.359 5.562 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.510 3.699 5.481 1.00 0.00 H new ATOM 379 N GLY A 30 -2.828 5.076 4.768 1.00 0.00 N ATOM 380 CA GLY A 30 -1.569 4.427 5.239 1.00 0.00 C ATOM 381 C GLY A 30 -0.379 5.309 4.848 1.00 0.00 C ATOM 382 O GLY A 30 -0.524 6.499 4.652 1.00 0.00 O ATOM 0 H GLY A 30 -2.960 6.038 5.079 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.597 4.290 6.320 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.466 3.437 4.795 1.00 0.00 H new ATOM 386 N LEU A 31 0.790 4.742 4.714 1.00 0.00 N ATOM 387 CA LEU A 31 1.962 5.572 4.315 1.00 0.00 C ATOM 388 C LEU A 31 2.497 5.081 2.964 1.00 0.00 C ATOM 389 O LEU A 31 3.036 5.849 2.190 1.00 0.00 O ATOM 390 CB LEU A 31 3.057 5.546 5.388 1.00 0.00 C ATOM 391 CG LEU A 31 3.104 4.190 6.075 1.00 0.00 C ATOM 392 CD1 LEU A 31 3.933 3.251 5.218 1.00 0.00 C ATOM 393 CD2 LEU A 31 3.756 4.347 7.449 1.00 0.00 C ATOM 0 H LEU A 31 0.983 3.751 4.862 1.00 0.00 H new ATOM 0 HA LEU A 31 1.641 6.609 4.214 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.024 5.763 4.933 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.869 6.327 6.125 1.00 0.00 H new ATOM 0 HG LEU A 31 2.098 3.789 6.201 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.980 2.271 5.693 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.474 3.156 4.234 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.941 3.651 5.111 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.793 3.378 7.947 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.769 4.732 7.329 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.172 5.043 8.052 1.00 0.00 H new ATOM 405 N CYS A 32 2.324 3.820 2.645 1.00 0.00 N ATOM 406 CA CYS A 32 2.799 3.331 1.312 1.00 0.00 C ATOM 407 C CYS A 32 1.633 3.415 0.326 1.00 0.00 C ATOM 408 O CYS A 32 1.769 3.112 -0.841 1.00 0.00 O ATOM 409 CB CYS A 32 3.283 1.867 1.363 1.00 0.00 C ATOM 410 SG CYS A 32 3.437 1.272 3.064 1.00 0.00 S ATOM 0 H CYS A 32 1.882 3.119 3.239 1.00 0.00 H new ATOM 0 HA CYS A 32 3.640 3.954 1.006 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.584 1.233 0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.246 1.785 0.860 1.00 0.00 H new ATOM 415 N CYS A 33 0.478 3.813 0.792 1.00 0.00 N ATOM 416 CA CYS A 33 -0.702 3.901 -0.109 1.00 0.00 C ATOM 417 C CYS A 33 -0.695 5.234 -0.861 1.00 0.00 C ATOM 418 O CYS A 33 -1.082 6.259 -0.333 1.00 0.00 O ATOM 419 CB CYS A 33 -1.982 3.796 0.721 1.00 0.00 C ATOM 420 SG CYS A 33 -3.415 3.884 -0.376 1.00 0.00 S ATOM 0 H CYS A 33 0.304 4.081 1.761 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.659 3.085 -0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.992 2.859 1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.021 4.602 1.454 1.00 0.00 H new ATOM 425 N GLU A 34 -0.276 5.224 -2.095 1.00 0.00 N ATOM 426 CA GLU A 34 -0.263 6.484 -2.888 1.00 0.00 C ATOM 427 C GLU A 34 -1.352 6.398 -3.959 1.00 0.00 C ATOM 428 O GLU A 34 -1.338 5.523 -4.802 1.00 0.00 O ATOM 429 CB GLU A 34 1.104 6.663 -3.554 1.00 0.00 C ATOM 430 CG GLU A 34 2.202 6.177 -2.607 1.00 0.00 C ATOM 431 CD GLU A 34 2.359 7.168 -1.453 1.00 0.00 C ATOM 432 OE1 GLU A 34 1.556 7.112 -0.537 1.00 0.00 O ATOM 433 OE2 GLU A 34 3.280 7.966 -1.505 1.00 0.00 O ATOM 0 H GLU A 34 0.058 4.397 -2.589 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.450 7.336 -2.235 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.141 6.103 -4.488 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.263 7.712 -3.805 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.952 5.189 -2.220 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.144 6.079 -3.146 1.00 0.00 H new ATOM 440 N GLN A 35 -2.304 7.290 -3.928 1.00 0.00 N ATOM 441 CA GLN A 35 -3.395 7.242 -4.941 1.00 0.00 C ATOM 442 C GLN A 35 -4.305 6.050 -4.639 1.00 0.00 C ATOM 443 O GLN A 35 -4.921 5.485 -5.522 1.00 0.00 O ATOM 444 CB GLN A 35 -2.790 7.079 -6.337 1.00 0.00 C ATOM 445 CG GLN A 35 -3.601 7.898 -7.344 1.00 0.00 C ATOM 446 CD GLN A 35 -3.166 9.363 -7.281 1.00 0.00 C ATOM 447 OE1 GLN A 35 -3.016 9.920 -6.212 1.00 0.00 O ATOM 448 NE2 GLN A 35 -2.954 10.016 -8.392 1.00 0.00 N ATOM 0 H GLN A 35 -2.373 8.047 -3.248 1.00 0.00 H new ATOM 0 HA GLN A 35 -3.972 8.166 -4.903 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -1.751 7.410 -6.336 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.789 6.027 -6.624 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -3.452 7.507 -8.350 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -4.665 7.814 -7.124 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -3.080 9.549 -9.290 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -2.663 10.993 -8.362 1.00 0.00 H new ATOM 457 N CYS A 36 -4.392 5.664 -3.394 1.00 0.00 N ATOM 458 CA CYS A 36 -5.259 4.510 -3.024 1.00 0.00 C ATOM 459 C CYS A 36 -4.699 3.227 -3.644 1.00 0.00 C ATOM 460 O CYS A 36 -5.428 2.299 -3.937 1.00 0.00 O ATOM 461 CB CYS A 36 -6.679 4.752 -3.533 1.00 0.00 C ATOM 462 SG CYS A 36 -7.296 6.311 -2.853 1.00 0.00 S ATOM 0 H CYS A 36 -3.898 6.100 -2.616 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.279 4.406 -1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.687 4.788 -4.622 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -7.330 3.929 -3.237 1.00 0.00 H new ATOM 467 N LYS A 37 -3.411 3.165 -3.839 1.00 0.00 N ATOM 468 CA LYS A 37 -2.806 1.941 -4.434 1.00 0.00 C ATOM 469 C LYS A 37 -1.543 1.569 -3.655 1.00 0.00 C ATOM 470 O LYS A 37 -0.703 2.402 -3.379 1.00 0.00 O ATOM 471 CB LYS A 37 -2.446 2.206 -5.898 1.00 0.00 C ATOM 472 CG LYS A 37 -2.570 0.906 -6.697 1.00 0.00 C ATOM 473 CD LYS A 37 -2.007 1.113 -8.105 1.00 0.00 C ATOM 474 CE LYS A 37 -2.921 0.429 -9.125 1.00 0.00 C ATOM 475 NZ LYS A 37 -2.171 0.202 -10.394 1.00 0.00 N ATOM 0 H LYS A 37 -2.751 3.909 -3.612 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.521 1.120 -4.382 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -3.107 2.966 -6.314 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.430 2.594 -5.969 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.030 0.105 -6.193 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.615 0.600 -6.753 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.931 2.178 -8.325 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.000 0.702 -8.170 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.280 -0.520 -8.728 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.798 1.047 -9.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.793 -0.263 -11.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.849 1.115 -10.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.347 -0.404 -10.207 1.00 0.00 H new ATOM 489 N PHE A 38 -1.406 0.322 -3.294 1.00 0.00 N ATOM 490 CA PHE A 38 -0.201 -0.107 -2.529 1.00 0.00 C ATOM 491 C PHE A 38 1.063 0.334 -3.264 1.00 0.00 C ATOM 492 O PHE A 38 1.305 -0.057 -4.389 1.00 0.00 O ATOM 493 CB PHE A 38 -0.190 -1.631 -2.400 1.00 0.00 C ATOM 494 CG PHE A 38 -1.209 -2.066 -1.373 1.00 0.00 C ATOM 495 CD1 PHE A 38 -1.218 -1.480 -0.102 1.00 0.00 C ATOM 496 CD2 PHE A 38 -2.140 -3.062 -1.693 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.159 -1.889 0.850 1.00 0.00 C ATOM 498 CE2 PHE A 38 -3.079 -3.473 -0.740 1.00 0.00 C ATOM 499 CZ PHE A 38 -3.090 -2.886 0.531 1.00 0.00 C ATOM 0 H PHE A 38 -2.077 -0.419 -3.496 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.230 0.349 -1.540 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.414 -2.088 -3.364 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.803 -1.973 -2.108 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.499 -0.713 0.144 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.133 -3.513 -2.674 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.167 -1.436 1.830 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.795 -4.243 -0.985 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.816 -3.202 1.265 1.00 0.00 H new ATOM 509 N SER A 39 1.881 1.132 -2.637 1.00 0.00 N ATOM 510 CA SER A 39 3.134 1.574 -3.306 1.00 0.00 C ATOM 511 C SER A 39 4.004 0.346 -3.570 1.00 0.00 C ATOM 512 O SER A 39 3.571 -0.777 -3.402 1.00 0.00 O ATOM 513 CB SER A 39 3.887 2.546 -2.397 1.00 0.00 C ATOM 514 OG SER A 39 3.499 3.878 -2.713 1.00 0.00 O ATOM 0 H SER A 39 1.737 1.495 -1.695 1.00 0.00 H new ATOM 0 HA SER A 39 2.898 2.075 -4.245 1.00 0.00 H new ATOM 0 HB2 SER A 39 3.668 2.329 -1.352 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.962 2.427 -2.529 1.00 0.00 H new ATOM 0 HG SER A 39 3.718 4.069 -3.649 1.00 0.00 H new ATOM 520 N ARG A 40 5.225 0.540 -3.977 1.00 0.00 N ATOM 521 CA ARG A 40 6.108 -0.627 -4.239 1.00 0.00 C ATOM 522 C ARG A 40 7.064 -0.807 -3.060 1.00 0.00 C ATOM 523 O ARG A 40 7.477 0.148 -2.433 1.00 0.00 O ATOM 524 CB ARG A 40 6.911 -0.385 -5.520 1.00 0.00 C ATOM 525 CG ARG A 40 6.057 0.398 -6.518 1.00 0.00 C ATOM 526 CD ARG A 40 6.860 0.639 -7.798 1.00 0.00 C ATOM 527 NE ARG A 40 6.188 -0.036 -8.943 1.00 0.00 N ATOM 528 CZ ARG A 40 6.891 -0.439 -9.965 1.00 0.00 C ATOM 529 NH1 ARG A 40 7.694 0.390 -10.573 1.00 0.00 N ATOM 530 NH2 ARG A 40 6.792 -1.672 -10.380 1.00 0.00 N ATOM 0 H ARG A 40 5.649 1.453 -4.139 1.00 0.00 H new ATOM 0 HA ARG A 40 5.503 -1.525 -4.360 1.00 0.00 H new ATOM 0 HB2 ARG A 40 7.822 0.169 -5.292 1.00 0.00 H new ATOM 0 HB3 ARG A 40 7.217 -1.336 -5.955 1.00 0.00 H new ATOM 0 HG2 ARG A 40 5.146 -0.155 -6.746 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.751 1.350 -6.083 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.943 1.708 -7.991 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.874 0.256 -7.681 1.00 0.00 H new ATOM 0 HE ARG A 40 5.179 -0.183 -8.928 1.00 0.00 H new ATOM 0 HH11 ARG A 40 7.772 1.354 -10.249 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.243 0.074 -11.372 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.165 -2.321 -9.905 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.342 -1.987 -11.179 1.00 0.00 H new ATOM 544 N ALA A 41 7.422 -2.023 -2.749 1.00 0.00 N ATOM 545 CA ALA A 41 8.352 -2.249 -1.609 1.00 0.00 C ATOM 546 C ALA A 41 9.559 -1.337 -1.771 1.00 0.00 C ATOM 547 O ALA A 41 9.677 -0.620 -2.744 1.00 0.00 O ATOM 548 CB ALA A 41 8.800 -3.711 -1.595 1.00 0.00 C ATOM 0 H ALA A 41 7.112 -2.866 -3.233 1.00 0.00 H new ATOM 0 HA ALA A 41 7.849 -2.026 -0.668 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.481 -3.875 -0.760 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.929 -4.357 -1.485 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.310 -3.944 -2.530 1.00 0.00 H new ATOM 554 N GLY A 42 10.450 -1.334 -0.823 1.00 0.00 N ATOM 555 CA GLY A 42 11.624 -0.439 -0.941 1.00 0.00 C ATOM 556 C GLY A 42 11.138 0.997 -0.768 1.00 0.00 C ATOM 557 O GLY A 42 11.757 1.934 -1.233 1.00 0.00 O ATOM 0 H GLY A 42 10.415 -1.907 0.020 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.368 -0.684 -0.183 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.104 -0.565 -1.911 1.00 0.00 H new ATOM 561 N LYS A 43 10.024 1.179 -0.104 1.00 0.00 N ATOM 562 CA LYS A 43 9.498 2.562 0.085 1.00 0.00 C ATOM 563 C LYS A 43 9.746 3.005 1.529 1.00 0.00 C ATOM 564 O LYS A 43 9.167 2.483 2.460 1.00 0.00 O ATOM 565 CB LYS A 43 7.997 2.584 -0.235 1.00 0.00 C ATOM 566 CG LYS A 43 7.324 3.783 0.440 1.00 0.00 C ATOM 567 CD LYS A 43 8.045 5.071 0.039 1.00 0.00 C ATOM 568 CE LYS A 43 7.338 5.697 -1.165 1.00 0.00 C ATOM 569 NZ LYS A 43 7.376 4.747 -2.312 1.00 0.00 N ATOM 0 H LYS A 43 9.462 0.436 0.311 1.00 0.00 H new ATOM 0 HA LYS A 43 10.010 3.251 -0.587 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.850 2.636 -1.314 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.532 1.659 0.106 1.00 0.00 H new ATOM 0 HG2 LYS A 43 6.275 3.836 0.148 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.348 3.664 1.523 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.053 5.771 0.874 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.085 4.857 -0.207 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.305 5.935 -0.910 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.823 6.634 -1.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.165 5.258 -3.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.322 4.319 -2.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.667 4.000 -2.167 1.00 0.00 H new ATOM 583 N ILE A 44 10.613 3.963 1.718 1.00 0.00 N ATOM 584 CA ILE A 44 10.916 4.442 3.095 1.00 0.00 C ATOM 585 C ILE A 44 9.629 4.867 3.804 1.00 0.00 C ATOM 586 O ILE A 44 8.895 5.709 3.326 1.00 0.00 O ATOM 587 CB ILE A 44 11.871 5.634 3.022 1.00 0.00 C ATOM 588 CG1 ILE A 44 11.987 6.278 4.406 1.00 0.00 C ATOM 589 CG2 ILE A 44 11.331 6.663 2.027 1.00 0.00 C ATOM 590 CD1 ILE A 44 12.690 5.310 5.361 1.00 0.00 C ATOM 0 H ILE A 44 11.126 4.436 0.974 1.00 0.00 H new ATOM 0 HA ILE A 44 11.380 3.631 3.656 1.00 0.00 H new ATOM 0 HB ILE A 44 12.853 5.292 2.694 1.00 0.00 H new ATOM 0 HG12 ILE A 44 12.547 7.211 4.339 1.00 0.00 H new ATOM 0 HG13 ILE A 44 10.997 6.527 4.787 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.013 7.512 1.976 1.00 0.00 H new ATOM 0 HG22 ILE A 44 11.246 6.206 1.041 1.00 0.00 H new ATOM 0 HG23 ILE A 44 10.349 7.005 2.354 1.00 0.00 H new ATOM 0 HD11 ILE A 44 12.773 5.768 6.347 1.00 0.00 H new ATOM 0 HD12 ILE A 44 12.112 4.389 5.436 1.00 0.00 H new ATOM 0 HD13 ILE A 44 13.686 5.083 4.981 1.00 0.00 H new ATOM 602 N CYS A 45 9.351 4.295 4.949 1.00 0.00 N ATOM 603 CA CYS A 45 8.106 4.684 5.685 1.00 0.00 C ATOM 604 C CYS A 45 8.456 5.335 7.027 1.00 0.00 C ATOM 605 O CYS A 45 7.589 5.808 7.734 1.00 0.00 O ATOM 606 CB CYS A 45 7.236 3.458 5.942 1.00 0.00 C ATOM 607 SG CYS A 45 8.197 2.152 6.747 1.00 0.00 S ATOM 0 H CYS A 45 9.924 3.584 5.403 1.00 0.00 H new ATOM 0 HA CYS A 45 7.560 5.397 5.068 1.00 0.00 H new ATOM 0 HB2 CYS A 45 6.388 3.732 6.569 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.830 3.090 5.000 1.00 0.00 H new ATOM 612 N ARG A 46 9.710 5.369 7.390 1.00 0.00 N ATOM 613 CA ARG A 46 10.081 5.998 8.692 1.00 0.00 C ATOM 614 C ARG A 46 11.469 6.632 8.584 1.00 0.00 C ATOM 615 O ARG A 46 11.940 6.940 7.508 1.00 0.00 O ATOM 616 CB ARG A 46 10.087 4.932 9.790 1.00 0.00 C ATOM 617 CG ARG A 46 9.190 5.382 10.944 1.00 0.00 C ATOM 618 CD ARG A 46 8.622 4.154 11.657 1.00 0.00 C ATOM 619 NE ARG A 46 7.150 4.093 11.442 1.00 0.00 N ATOM 620 CZ ARG A 46 6.364 3.709 12.410 1.00 0.00 C ATOM 621 NH1 ARG A 46 6.624 2.609 13.062 1.00 0.00 N ATOM 622 NH2 ARG A 46 5.321 4.426 12.728 1.00 0.00 N ATOM 0 H ARG A 46 10.488 4.993 6.848 1.00 0.00 H new ATOM 0 HA ARG A 46 9.353 6.771 8.939 1.00 0.00 H new ATOM 0 HB2 ARG A 46 9.734 3.981 9.390 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.104 4.769 10.148 1.00 0.00 H new ATOM 0 HG2 ARG A 46 9.760 5.992 11.645 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.379 6.004 10.567 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.094 3.248 11.276 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.843 4.204 12.723 1.00 0.00 H new ATOM 0 HE ARG A 46 6.756 4.352 10.537 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.441 2.051 12.815 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.010 2.308 13.819 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.120 5.287 12.220 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.707 4.125 13.485 1.00 0.00 H new ATOM 636 N ILE A 47 12.126 6.834 9.696 1.00 0.00 N ATOM 637 CA ILE A 47 13.480 7.455 9.660 1.00 0.00 C ATOM 638 C ILE A 47 14.380 6.671 8.695 1.00 0.00 C ATOM 639 O ILE A 47 14.479 5.465 8.798 1.00 0.00 O ATOM 640 CB ILE A 47 14.098 7.418 11.057 1.00 0.00 C ATOM 641 CG1 ILE A 47 15.375 8.263 11.073 1.00 0.00 C ATOM 642 CG2 ILE A 47 14.444 5.975 11.422 1.00 0.00 C ATOM 643 CD1 ILE A 47 15.009 9.746 11.136 1.00 0.00 C ATOM 0 H ILE A 47 11.783 6.595 10.626 1.00 0.00 H new ATOM 0 HA ILE A 47 13.391 8.488 9.324 1.00 0.00 H new ATOM 0 HB ILE A 47 13.386 7.818 11.779 1.00 0.00 H new ATOM 0 HG12 ILE A 47 15.991 7.993 11.931 1.00 0.00 H new ATOM 0 HG13 ILE A 47 15.967 8.062 10.180 1.00 0.00 H new ATOM 0 HG21 ILE A 47 14.885 5.947 12.418 1.00 0.00 H new ATOM 0 HG22 ILE A 47 13.538 5.369 11.409 1.00 0.00 H new ATOM 0 HG23 ILE A 47 15.156 5.578 10.699 1.00 0.00 H new ATOM 0 HD11 ILE A 47 15.919 10.345 11.147 1.00 0.00 H new ATOM 0 HD12 ILE A 47 14.411 10.011 10.264 1.00 0.00 H new ATOM 0 HD13 ILE A 47 14.435 9.941 12.042 1.00 0.00 H new ATOM 655 N PRO A 48 15.016 7.381 7.793 1.00 0.00 N ATOM 656 CA PRO A 48 15.922 6.782 6.800 1.00 0.00 C ATOM 657 C PRO A 48 17.287 6.500 7.435 1.00 0.00 C ATOM 658 O PRO A 48 17.598 5.384 7.799 1.00 0.00 O ATOM 659 CB PRO A 48 16.043 7.864 5.724 1.00 0.00 C ATOM 660 CG PRO A 48 15.683 9.201 6.410 1.00 0.00 C ATOM 661 CD PRO A 48 14.890 8.843 7.680 1.00 0.00 C ATOM 0 HA PRO A 48 15.560 5.833 6.405 1.00 0.00 H new ATOM 0 HB2 PRO A 48 17.054 7.896 5.317 1.00 0.00 H new ATOM 0 HB3 PRO A 48 15.370 7.661 4.891 1.00 0.00 H new ATOM 0 HG2 PRO A 48 16.583 9.763 6.660 1.00 0.00 H new ATOM 0 HG3 PRO A 48 15.089 9.830 5.746 1.00 0.00 H new ATOM 0 HD2 PRO A 48 15.297 9.346 8.557 1.00 0.00 H new ATOM 0 HD3 PRO A 48 13.846 9.146 7.595 1.00 0.00 H new ATOM 669 N ARG A 49 18.102 7.511 7.571 1.00 0.00 N ATOM 670 CA ARG A 49 19.448 7.309 8.177 1.00 0.00 C ATOM 671 C ARG A 49 19.488 7.932 9.573 1.00 0.00 C ATOM 672 O ARG A 49 18.472 8.117 10.213 1.00 0.00 O ATOM 673 CB ARG A 49 20.507 7.974 7.292 1.00 0.00 C ATOM 674 CG ARG A 49 20.291 9.490 7.282 1.00 0.00 C ATOM 675 CD ARG A 49 19.322 9.864 6.158 1.00 0.00 C ATOM 676 NE ARG A 49 20.048 10.646 5.118 1.00 0.00 N ATOM 677 CZ ARG A 49 19.974 10.292 3.863 1.00 0.00 C ATOM 678 NH1 ARG A 49 18.822 10.300 3.250 1.00 0.00 N ATOM 679 NH2 ARG A 49 21.052 9.932 3.222 1.00 0.00 N ATOM 0 H ARG A 49 17.893 8.468 7.288 1.00 0.00 H new ATOM 0 HA ARG A 49 19.651 6.241 8.255 1.00 0.00 H new ATOM 0 HB2 ARG A 49 21.505 7.741 7.664 1.00 0.00 H new ATOM 0 HB3 ARG A 49 20.446 7.581 6.277 1.00 0.00 H new ATOM 0 HG2 ARG A 49 19.893 9.817 8.243 1.00 0.00 H new ATOM 0 HG3 ARG A 49 21.243 10.002 7.140 1.00 0.00 H new ATOM 0 HD2 ARG A 49 18.893 8.964 5.718 1.00 0.00 H new ATOM 0 HD3 ARG A 49 18.494 10.450 6.557 1.00 0.00 H new ATOM 0 HE ARG A 49 20.603 11.458 5.386 1.00 0.00 H new ATOM 0 HH11 ARG A 49 17.980 10.583 3.751 1.00 0.00 H new ATOM 0 HH12 ARG A 49 18.764 10.024 2.270 1.00 0.00 H new ATOM 0 HH21 ARG A 49 21.952 9.927 3.701 1.00 0.00 H new ATOM 0 HH22 ARG A 49 20.994 9.656 2.242 1.00 0.00 H new ATOM 693 N GLY A 50 20.659 8.257 10.052 1.00 0.00 N ATOM 694 CA GLY A 50 20.770 8.867 11.406 1.00 0.00 C ATOM 695 C GLY A 50 21.191 7.795 12.414 1.00 0.00 C ATOM 696 O GLY A 50 22.194 7.131 12.244 1.00 0.00 O ATOM 0 H GLY A 50 21.544 8.126 9.562 1.00 0.00 H new ATOM 0 HA2 GLY A 50 21.500 9.677 11.393 1.00 0.00 H new ATOM 0 HA3 GLY A 50 19.815 9.303 11.700 1.00 0.00 H new ATOM 700 N ASP A 51 20.430 7.620 13.459 1.00 0.00 N ATOM 701 CA ASP A 51 20.784 6.592 14.476 1.00 0.00 C ATOM 702 C ASP A 51 19.893 5.362 14.285 1.00 0.00 C ATOM 703 O ASP A 51 19.864 4.469 15.108 1.00 0.00 O ATOM 704 CB ASP A 51 20.569 7.170 15.876 1.00 0.00 C ATOM 705 CG ASP A 51 21.505 8.361 16.085 1.00 0.00 C ATOM 706 OD1 ASP A 51 22.589 8.345 15.524 1.00 0.00 O ATOM 707 OD2 ASP A 51 21.123 9.271 16.803 1.00 0.00 O ATOM 0 H ASP A 51 19.577 8.146 13.652 1.00 0.00 H new ATOM 0 HA ASP A 51 21.829 6.304 14.359 1.00 0.00 H new ATOM 0 HB2 ASP A 51 19.532 7.483 15.996 1.00 0.00 H new ATOM 0 HB3 ASP A 51 20.761 6.406 16.630 1.00 0.00 H new ATOM 712 N MET A 52 19.164 5.311 13.204 1.00 0.00 N ATOM 713 CA MET A 52 18.273 4.141 12.956 1.00 0.00 C ATOM 714 C MET A 52 18.316 3.779 11.468 1.00 0.00 C ATOM 715 O MET A 52 18.726 4.580 10.650 1.00 0.00 O ATOM 716 CB MET A 52 16.841 4.503 13.360 1.00 0.00 C ATOM 717 CG MET A 52 16.863 5.248 14.696 1.00 0.00 C ATOM 718 SD MET A 52 17.289 4.092 16.022 1.00 0.00 S ATOM 719 CE MET A 52 15.619 3.888 16.689 1.00 0.00 C ATOM 0 H MET A 52 19.147 6.030 12.480 1.00 0.00 H new ATOM 0 HA MET A 52 18.610 3.288 13.545 1.00 0.00 H new ATOM 0 HB2 MET A 52 16.381 5.125 12.592 1.00 0.00 H new ATOM 0 HB3 MET A 52 16.236 3.600 13.444 1.00 0.00 H new ATOM 0 HG2 MET A 52 17.589 6.061 14.660 1.00 0.00 H new ATOM 0 HG3 MET A 52 15.890 5.698 14.890 1.00 0.00 H new ATOM 0 HE1 MET A 52 15.646 3.200 17.534 1.00 0.00 H new ATOM 0 HE2 MET A 52 15.239 4.854 17.020 1.00 0.00 H new ATOM 0 HE3 MET A 52 14.965 3.486 15.915 1.00 0.00 H new ATOM 729 N PRO A 53 17.889 2.580 11.160 1.00 0.00 N ATOM 730 CA PRO A 53 17.865 2.077 9.774 1.00 0.00 C ATOM 731 C PRO A 53 16.689 2.679 9.003 1.00 0.00 C ATOM 732 O PRO A 53 15.667 3.014 9.569 1.00 0.00 O ATOM 733 CB PRO A 53 17.700 0.563 9.943 1.00 0.00 C ATOM 734 CG PRO A 53 17.087 0.345 11.346 1.00 0.00 C ATOM 735 CD PRO A 53 17.391 1.615 12.163 1.00 0.00 C ATOM 0 HA PRO A 53 18.758 2.340 9.207 1.00 0.00 H new ATOM 0 HB2 PRO A 53 17.052 0.154 9.168 1.00 0.00 H new ATOM 0 HB3 PRO A 53 18.661 0.055 9.856 1.00 0.00 H new ATOM 0 HG2 PRO A 53 16.012 0.177 11.277 1.00 0.00 H new ATOM 0 HG3 PRO A 53 17.517 -0.535 11.824 1.00 0.00 H new ATOM 0 HD2 PRO A 53 16.499 1.988 12.666 1.00 0.00 H new ATOM 0 HD3 PRO A 53 18.136 1.423 12.935 1.00 0.00 H new ATOM 743 N ASP A 54 16.831 2.826 7.715 1.00 0.00 N ATOM 744 CA ASP A 54 15.728 3.412 6.901 1.00 0.00 C ATOM 745 C ASP A 54 14.540 2.446 6.862 1.00 0.00 C ATOM 746 O ASP A 54 14.648 1.339 6.375 1.00 0.00 O ATOM 747 CB ASP A 54 16.221 3.646 5.470 1.00 0.00 C ATOM 748 CG ASP A 54 17.609 4.290 5.495 1.00 0.00 C ATOM 749 OD1 ASP A 54 18.469 3.769 6.185 1.00 0.00 O ATOM 750 OD2 ASP A 54 17.787 5.293 4.824 1.00 0.00 O ATOM 0 H ASP A 54 17.665 2.565 7.189 1.00 0.00 H new ATOM 0 HA ASP A 54 15.418 4.356 7.349 1.00 0.00 H new ATOM 0 HB2 ASP A 54 16.259 2.700 4.930 1.00 0.00 H new ATOM 0 HB3 ASP A 54 15.522 4.289 4.936 1.00 0.00 H new ATOM 755 N ASP A 55 13.402 2.861 7.352 1.00 0.00 N ATOM 756 CA ASP A 55 12.212 1.966 7.315 1.00 0.00 C ATOM 757 C ASP A 55 11.832 1.741 5.851 1.00 0.00 C ATOM 758 O ASP A 55 12.293 2.445 4.982 1.00 0.00 O ATOM 759 CB ASP A 55 11.055 2.627 8.061 1.00 0.00 C ATOM 760 CG ASP A 55 10.256 1.560 8.813 1.00 0.00 C ATOM 761 OD1 ASP A 55 10.505 0.389 8.580 1.00 0.00 O ATOM 762 OD2 ASP A 55 9.410 1.933 9.609 1.00 0.00 O ATOM 0 H ASP A 55 13.247 3.777 7.774 1.00 0.00 H new ATOM 0 HA ASP A 55 12.435 1.012 7.793 1.00 0.00 H new ATOM 0 HB2 ASP A 55 11.437 3.371 8.760 1.00 0.00 H new ATOM 0 HB3 ASP A 55 10.408 3.153 7.358 1.00 0.00 H new ATOM 767 N ARG A 56 11.023 0.759 5.553 1.00 0.00 N ATOM 768 CA ARG A 56 10.676 0.509 4.127 1.00 0.00 C ATOM 769 C ARG A 56 9.373 -0.279 4.019 1.00 0.00 C ATOM 770 O ARG A 56 9.178 -1.274 4.686 1.00 0.00 O ATOM 771 CB ARG A 56 11.806 -0.297 3.500 1.00 0.00 C ATOM 772 CG ARG A 56 11.813 -0.070 1.997 1.00 0.00 C ATOM 773 CD ARG A 56 13.081 0.689 1.600 1.00 0.00 C ATOM 774 NE ARG A 56 14.280 -0.125 1.950 1.00 0.00 N ATOM 775 CZ ARG A 56 15.443 0.174 1.438 1.00 0.00 C ATOM 776 NH1 ARG A 56 15.630 1.341 0.884 1.00 0.00 N ATOM 777 NH2 ARG A 56 16.417 -0.695 1.477 1.00 0.00 N ATOM 0 H ARG A 56 10.593 0.127 6.228 1.00 0.00 H new ATOM 0 HA ARG A 56 10.544 1.460 3.612 1.00 0.00 H new ATOM 0 HB2 ARG A 56 12.762 0.002 3.929 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.676 -1.357 3.718 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.770 -1.026 1.474 1.00 0.00 H new ATOM 0 HG3 ARG A 56 10.930 0.496 1.700 1.00 0.00 H new ATOM 0 HD2 ARG A 56 13.071 0.900 0.531 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.118 1.650 2.114 1.00 0.00 H new ATOM 0 HE ARG A 56 14.192 -0.915 2.589 1.00 0.00 H new ATOM 0 HH11 ARG A 56 14.868 2.018 0.852 1.00 0.00 H new ATOM 0 HH12 ARG A 56 16.538 1.576 0.484 1.00 0.00 H new ATOM 0 HH21 ARG A 56 16.269 -1.608 1.908 1.00 0.00 H new ATOM 0 HH22 ARG A 56 17.326 -0.461 1.077 1.00 0.00 H new ATOM 791 N CYS A 57 8.487 0.151 3.160 1.00 0.00 N ATOM 792 CA CYS A 57 7.205 -0.584 2.985 1.00 0.00 C ATOM 793 C CYS A 57 7.466 -1.821 2.139 1.00 0.00 C ATOM 794 O CYS A 57 8.364 -1.836 1.311 1.00 0.00 O ATOM 795 CB CYS A 57 6.187 0.301 2.268 1.00 0.00 C ATOM 796 SG CYS A 57 5.415 1.416 3.458 1.00 0.00 S ATOM 0 H CYS A 57 8.597 0.978 2.574 1.00 0.00 H new ATOM 0 HA CYS A 57 6.810 -0.864 3.962 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.678 0.874 1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.428 -0.316 1.786 1.00 0.00 H new ATOM 801 N THR A 58 6.688 -2.853 2.341 1.00 0.00 N ATOM 802 CA THR A 58 6.871 -4.108 1.559 1.00 0.00 C ATOM 803 C THR A 58 6.297 -3.930 0.154 1.00 0.00 C ATOM 804 O THR A 58 6.460 -4.776 -0.703 1.00 0.00 O ATOM 805 CB THR A 58 6.140 -5.253 2.266 1.00 0.00 C ATOM 806 OG1 THR A 58 4.737 -5.051 2.163 1.00 0.00 O ATOM 807 CG2 THR A 58 6.547 -5.289 3.739 1.00 0.00 C ATOM 0 H THR A 58 5.928 -2.878 3.021 1.00 0.00 H new ATOM 0 HA THR A 58 7.934 -4.338 1.486 1.00 0.00 H new ATOM 0 HB THR A 58 6.406 -6.200 1.797 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.272 -5.678 2.755 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.026 -6.104 4.241 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.623 -5.445 3.815 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.283 -4.344 4.213 1.00 0.00 H new ATOM 815 N GLY A 59 5.626 -2.841 -0.092 1.00 0.00 N ATOM 816 CA GLY A 59 5.046 -2.621 -1.446 1.00 0.00 C ATOM 817 C GLY A 59 3.614 -3.152 -1.475 1.00 0.00 C ATOM 818 O GLY A 59 2.767 -2.643 -2.180 1.00 0.00 O ATOM 0 H GLY A 59 5.454 -2.096 0.583 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.057 -1.559 -1.691 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.649 -3.128 -2.199 1.00 0.00 H new ATOM 822 N GLN A 60 3.338 -4.174 -0.714 1.00 0.00 N ATOM 823 CA GLN A 60 1.963 -4.740 -0.697 1.00 0.00 C ATOM 824 C GLN A 60 1.215 -4.226 0.535 1.00 0.00 C ATOM 825 O GLN A 60 0.014 -4.368 0.644 1.00 0.00 O ATOM 826 CB GLN A 60 2.040 -6.268 -0.651 1.00 0.00 C ATOM 827 CG GLN A 60 2.508 -6.717 0.735 1.00 0.00 C ATOM 828 CD GLN A 60 2.673 -8.238 0.750 1.00 0.00 C ATOM 829 OE1 GLN A 60 3.270 -8.805 -0.143 1.00 0.00 O ATOM 830 NE2 GLN A 60 2.164 -8.928 1.733 1.00 0.00 N ATOM 0 H GLN A 60 4.007 -4.642 -0.103 1.00 0.00 H new ATOM 0 HA GLN A 60 1.432 -4.432 -1.597 1.00 0.00 H new ATOM 0 HB2 GLN A 60 1.063 -6.698 -0.873 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.729 -6.631 -1.414 1.00 0.00 H new ATOM 0 HG2 GLN A 60 3.453 -6.236 0.985 1.00 0.00 H new ATOM 0 HG3 GLN A 60 1.785 -6.412 1.491 1.00 0.00 H new ATOM 0 HE21 GLN A 60 1.662 -8.453 2.483 1.00 0.00 H new ATOM 0 HE22 GLN A 60 2.268 -9.943 1.751 1.00 0.00 H new ATOM 839 N SER A 61 1.914 -3.635 1.467 1.00 0.00 N ATOM 840 CA SER A 61 1.228 -3.121 2.689 1.00 0.00 C ATOM 841 C SER A 61 1.015 -1.609 2.569 1.00 0.00 C ATOM 842 O SER A 61 1.881 -0.882 2.127 1.00 0.00 O ATOM 843 CB SER A 61 2.090 -3.414 3.918 1.00 0.00 C ATOM 844 OG SER A 61 1.711 -2.544 4.975 1.00 0.00 O ATOM 0 H SER A 61 2.923 -3.486 1.437 1.00 0.00 H new ATOM 0 HA SER A 61 0.261 -3.614 2.791 1.00 0.00 H new ATOM 0 HB2 SER A 61 1.966 -4.453 4.224 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.144 -3.276 3.678 1.00 0.00 H new ATOM 0 HG SER A 61 2.296 -1.758 4.978 1.00 0.00 H new ATOM 850 N ALA A 62 -0.134 -1.128 2.969 1.00 0.00 N ATOM 851 CA ALA A 62 -0.399 0.338 2.885 1.00 0.00 C ATOM 852 C ALA A 62 0.280 1.033 4.065 1.00 0.00 C ATOM 853 O ALA A 62 0.952 2.032 3.909 1.00 0.00 O ATOM 854 CB ALA A 62 -1.907 0.597 2.948 1.00 0.00 C ATOM 0 H ALA A 62 -0.898 -1.686 3.349 1.00 0.00 H new ATOM 0 HA ALA A 62 -0.007 0.726 1.945 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.095 1.669 2.886 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.398 0.094 2.115 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.303 0.213 3.888 1.00 0.00 H new ATOM 860 N ASP A 63 0.110 0.506 5.247 1.00 0.00 N ATOM 861 CA ASP A 63 0.751 1.128 6.438 1.00 0.00 C ATOM 862 C ASP A 63 2.189 0.624 6.551 1.00 0.00 C ATOM 863 O ASP A 63 2.592 -0.285 5.854 1.00 0.00 O ATOM 864 CB ASP A 63 -0.027 0.742 7.698 1.00 0.00 C ATOM 865 CG ASP A 63 -1.518 0.640 7.369 1.00 0.00 C ATOM 866 OD1 ASP A 63 -1.977 1.418 6.550 1.00 0.00 O ATOM 867 OD2 ASP A 63 -2.174 -0.214 7.941 1.00 0.00 O ATOM 0 H ASP A 63 -0.445 -0.328 5.438 1.00 0.00 H new ATOM 0 HA ASP A 63 0.749 2.213 6.332 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.336 -0.210 8.085 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.134 1.485 8.479 1.00 0.00 H new ATOM 872 N CYS A 64 2.969 1.205 7.419 1.00 0.00 N ATOM 873 CA CYS A 64 4.380 0.750 7.563 1.00 0.00 C ATOM 874 C CYS A 64 4.515 -0.165 8.776 1.00 0.00 C ATOM 875 O CYS A 64 4.429 0.280 9.903 1.00 0.00 O ATOM 876 CB CYS A 64 5.301 1.957 7.717 1.00 0.00 C ATOM 877 SG CYS A 64 6.969 1.410 8.180 1.00 0.00 S ATOM 0 H CYS A 64 2.693 1.972 8.032 1.00 0.00 H new ATOM 0 HA CYS A 64 4.665 0.195 6.669 1.00 0.00 H new ATOM 0 HB2 CYS A 64 5.339 2.517 6.783 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.906 2.631 8.477 1.00 0.00 H new ATOM 882 N PRO A 65 4.736 -1.423 8.502 1.00 0.00 N ATOM 883 CA PRO A 65 4.903 -2.440 9.543 1.00 0.00 C ATOM 884 C PRO A 65 6.309 -2.353 10.146 1.00 0.00 C ATOM 885 O PRO A 65 6.997 -1.364 9.998 1.00 0.00 O ATOM 886 CB PRO A 65 4.711 -3.753 8.788 1.00 0.00 C ATOM 887 CG PRO A 65 4.993 -3.463 7.300 1.00 0.00 C ATOM 888 CD PRO A 65 4.838 -1.949 7.121 1.00 0.00 C ATOM 0 HA PRO A 65 4.208 -2.328 10.375 1.00 0.00 H new ATOM 0 HB2 PRO A 65 5.388 -4.518 9.167 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.697 -4.130 8.922 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.997 -3.787 7.024 1.00 0.00 H new ATOM 0 HG3 PRO A 65 4.296 -4.004 6.659 1.00 0.00 H new ATOM 0 HD2 PRO A 65 5.692 -1.522 6.595 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.950 -1.707 6.537 1.00 0.00 H new ATOM 896 N ARG A 66 6.744 -3.383 10.820 1.00 0.00 N ATOM 897 CA ARG A 66 8.106 -3.353 11.425 1.00 0.00 C ATOM 898 C ARG A 66 9.134 -3.809 10.386 1.00 0.00 C ATOM 899 O ARG A 66 8.885 -4.707 9.605 1.00 0.00 O ATOM 900 CB ARG A 66 8.147 -4.289 12.636 1.00 0.00 C ATOM 901 CG ARG A 66 7.228 -3.746 13.732 1.00 0.00 C ATOM 902 CD ARG A 66 6.763 -4.896 14.628 1.00 0.00 C ATOM 903 NE ARG A 66 7.177 -4.629 16.035 1.00 0.00 N ATOM 904 CZ ARG A 66 6.668 -5.333 17.010 1.00 0.00 C ATOM 905 NH1 ARG A 66 6.765 -6.635 16.995 1.00 0.00 N ATOM 906 NH2 ARG A 66 6.065 -4.736 18.001 1.00 0.00 N ATOM 0 H ARG A 66 6.217 -4.242 10.978 1.00 0.00 H new ATOM 0 HA ARG A 66 8.341 -2.338 11.746 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.831 -5.291 12.345 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.167 -4.372 13.010 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.755 -2.999 14.326 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.367 -3.248 13.285 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.680 -5.001 14.570 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.193 -5.836 14.283 1.00 0.00 H new ATOM 0 HE ARG A 66 7.858 -3.897 16.236 1.00 0.00 H new ATOM 0 HH11 ARG A 66 7.238 -7.102 16.222 1.00 0.00 H new ATOM 0 HH12 ARG A 66 6.367 -7.185 17.757 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.991 -3.719 18.015 1.00 0.00 H new ATOM 0 HH22 ARG A 66 5.668 -5.286 18.762 1.00 0.00 H new ATOM 920 N TYR A 67 10.286 -3.198 10.367 1.00 0.00 N ATOM 921 CA TYR A 67 11.325 -3.595 9.376 1.00 0.00 C ATOM 922 C TYR A 67 11.877 -4.975 9.743 1.00 0.00 C ATOM 923 O TYR A 67 11.747 -5.925 8.998 1.00 0.00 O ATOM 924 CB TYR A 67 12.462 -2.571 9.389 1.00 0.00 C ATOM 925 CG TYR A 67 13.537 -3.000 8.419 1.00 0.00 C ATOM 926 CD1 TYR A 67 13.199 -3.341 7.105 1.00 0.00 C ATOM 927 CD2 TYR A 67 14.873 -3.055 8.836 1.00 0.00 C ATOM 928 CE1 TYR A 67 14.195 -3.739 6.207 1.00 0.00 C ATOM 929 CE2 TYR A 67 15.869 -3.454 7.937 1.00 0.00 C ATOM 930 CZ TYR A 67 15.531 -3.795 6.622 1.00 0.00 C ATOM 931 OH TYR A 67 16.513 -4.187 5.737 1.00 0.00 O ATOM 0 H TYR A 67 10.553 -2.440 10.995 1.00 0.00 H new ATOM 0 HA TYR A 67 10.882 -3.632 8.381 1.00 0.00 H new ATOM 0 HB2 TYR A 67 12.082 -1.587 9.115 1.00 0.00 H new ATOM 0 HB3 TYR A 67 12.877 -2.485 10.393 1.00 0.00 H new ATOM 0 HD1 TYR A 67 12.169 -3.297 6.784 1.00 0.00 H new ATOM 0 HD2 TYR A 67 15.134 -2.790 9.850 1.00 0.00 H new ATOM 0 HE1 TYR A 67 13.933 -4.003 5.193 1.00 0.00 H new ATOM 0 HE2 TYR A 67 16.899 -3.499 8.258 1.00 0.00 H new ATOM 0 HH TYR A 67 17.384 -4.170 6.186 1.00 0.00 H new ATOM 941 N HIS A 68 12.489 -5.092 10.890 1.00 0.00 N ATOM 942 CA HIS A 68 13.045 -6.410 11.306 1.00 0.00 C ATOM 943 C HIS A 68 12.707 -6.664 12.776 1.00 0.00 C ATOM 944 O HIS A 68 12.316 -7.776 13.089 1.00 0.00 O ATOM 945 CB HIS A 68 14.565 -6.402 11.126 1.00 0.00 C ATOM 946 CG HIS A 68 15.177 -5.423 12.089 1.00 0.00 C ATOM 947 ND1 HIS A 68 14.923 -4.062 12.021 1.00 0.00 N ATOM 948 CD2 HIS A 68 16.034 -5.591 13.149 1.00 0.00 C ATOM 949 CE1 HIS A 68 15.614 -3.470 13.013 1.00 0.00 C ATOM 950 NE2 HIS A 68 16.309 -4.357 13.731 1.00 0.00 N ATOM 951 OXT HIS A 68 12.843 -5.742 13.563 1.00 0.00 O ATOM 0 H HIS A 68 12.628 -4.332 11.556 1.00 0.00 H new ATOM 0 HA HIS A 68 12.611 -7.198 10.691 1.00 0.00 H new ATOM 0 HB2 HIS A 68 14.968 -7.400 11.299 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.820 -6.129 10.102 1.00 0.00 H new ATOM 0 HD2 HIS A 68 16.434 -6.538 13.481 1.00 0.00 H new ATOM 0 HE1 HIS A 68 15.607 -2.407 13.205 1.00 0.00 H new ATOM 0 HE2 HIS A 68 16.911 -4.170 14.533 1.00 0.00 H new TER 959 HIS A 68