USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 378 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 51 CYS SG : rot 22:sc= 0.12! USER MOD Set 1.2: A 53 THR OG1 : rot 5:sc= 0.42 USER MOD Single : A 1 MET CE :methyl 176:sc= -2.43! (180deg=-2.53!) USER MOD Single : A 1 MET N :NH3+ 179:sc= -0.861 (180deg=-1.03) USER MOD Single : A 2 LYS NZ :NH3+ 153:sc= -7.49! (180deg=-8.69!) USER MOD Single : A 10 CYS SG : rot 150:sc= -2.28! USER MOD Single : A 13 CYS SG : rot 180:sc= -1.98! USER MOD Single : A 16 CYS SG : rot 123:sc= 1.3 USER MOD Single : A 18 ASN :FLIP amide:sc= -8.95! C(o=-9.4!,f=-8.9!) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -4.57! C(o=-4.6!,f=-6.6!) USER MOD Single : A 39 THR OG1 : rot 71:sc= -10.4! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 20.338 7.941 10.662 1.00 0.00 N ATOM 2 CA MET A 1 19.784 6.986 11.666 1.00 0.00 C ATOM 3 C MET A 1 18.395 6.543 11.239 1.00 0.00 C ATOM 4 O MET A 1 17.413 7.211 11.491 1.00 0.00 O ATOM 5 CB MET A 1 19.692 7.646 13.035 1.00 0.00 C ATOM 6 CG MET A 1 19.866 9.162 12.922 1.00 0.00 C ATOM 7 SD MET A 1 20.033 9.872 14.579 1.00 0.00 S ATOM 8 CE MET A 1 18.369 9.465 15.163 1.00 0.00 C ATOM 0 H1 MET A 1 21.282 8.255 10.966 1.00 0.00 H new ATOM 0 H2 MET A 1 20.411 7.470 9.738 1.00 0.00 H new ATOM 0 H3 MET A 1 19.708 8.765 10.582 1.00 0.00 H new ATOM 0 HA MET A 1 20.449 6.124 11.726 1.00 0.00 H new ATOM 0 HB2 MET A 1 18.727 7.419 13.489 1.00 0.00 H new ATOM 0 HB3 MET A 1 20.458 7.236 13.693 1.00 0.00 H new ATOM 0 HG2 MET A 1 20.747 9.395 12.324 1.00 0.00 H new ATOM 0 HG3 MET A 1 19.009 9.601 12.411 1.00 0.00 H new ATOM 0 HE1 MET A 1 18.270 9.754 16.209 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.632 10.003 14.567 1.00 0.00 H new ATOM 0 HE3 MET A 1 18.201 8.392 15.065 1.00 0.00 H new ATOM 20 N LYS A 2 18.312 5.467 10.528 1.00 0.00 N ATOM 21 CA LYS A 2 16.986 5.052 10.008 1.00 0.00 C ATOM 22 C LYS A 2 16.992 3.613 9.483 1.00 0.00 C ATOM 23 O LYS A 2 18.024 3.052 9.168 1.00 0.00 O ATOM 24 CB LYS A 2 16.702 5.963 8.849 1.00 0.00 C ATOM 25 CG LYS A 2 15.572 6.904 9.223 1.00 0.00 C ATOM 26 CD LYS A 2 15.915 8.307 8.726 1.00 0.00 C ATOM 27 CE LYS A 2 16.707 9.075 9.790 1.00 0.00 C ATOM 28 NZ LYS A 2 16.556 10.537 9.547 1.00 0.00 N ATOM 0 H LYS A 2 19.094 4.859 10.284 1.00 0.00 H new ATOM 0 HA LYS A 2 16.246 5.107 10.806 1.00 0.00 H new ATOM 0 HB2 LYS A 2 17.595 6.532 8.590 1.00 0.00 H new ATOM 0 HB3 LYS A 2 16.430 5.379 7.970 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.636 6.565 8.779 1.00 0.00 H new ATOM 0 HG3 LYS A 2 15.429 6.911 10.303 1.00 0.00 H new ATOM 0 HD2 LYS A 2 16.498 8.241 7.807 1.00 0.00 H new ATOM 0 HD3 LYS A 2 15.000 8.848 8.485 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.345 8.820 10.786 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.759 8.794 9.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.670 11.052 10.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 17.281 10.853 8.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 15.612 10.728 9.155 1.00 0.00 H new ATOM 42 N VAL A 3 15.844 3.024 9.401 1.00 0.00 N ATOM 43 CA VAL A 3 15.712 1.627 8.919 1.00 0.00 C ATOM 44 C VAL A 3 14.307 1.482 8.371 1.00 0.00 C ATOM 45 O VAL A 3 14.074 0.936 7.312 1.00 0.00 O ATOM 46 CB VAL A 3 15.909 0.638 10.084 1.00 0.00 C ATOM 47 CG1 VAL A 3 14.622 0.487 10.909 1.00 0.00 C ATOM 48 CG2 VAL A 3 16.285 -0.727 9.502 1.00 0.00 C ATOM 0 H VAL A 3 14.960 3.465 9.656 1.00 0.00 H new ATOM 0 HA VAL A 3 16.463 1.411 8.159 1.00 0.00 H new ATOM 0 HB VAL A 3 16.694 1.018 10.738 1.00 0.00 H new ATOM 0 HG11 VAL A 3 14.792 -0.217 11.723 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.338 1.456 11.320 1.00 0.00 H new ATOM 0 HG13 VAL A 3 13.821 0.115 10.270 1.00 0.00 H new ATOM 0 HG21 VAL A 3 16.429 -1.441 10.313 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.486 -1.076 8.848 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.208 -0.637 8.930 1.00 0.00 H new ATOM 58 N ARG A 4 13.367 1.989 9.121 1.00 0.00 N ATOM 59 CA ARG A 4 11.942 1.913 8.693 1.00 0.00 C ATOM 60 C ARG A 4 11.248 3.232 9.027 1.00 0.00 C ATOM 61 O ARG A 4 11.825 4.109 9.640 1.00 0.00 O ATOM 62 CB ARG A 4 11.246 0.768 9.429 1.00 0.00 C ATOM 63 CG ARG A 4 11.456 0.926 10.936 1.00 0.00 C ATOM 64 CD ARG A 4 10.150 0.618 11.669 1.00 0.00 C ATOM 65 NE ARG A 4 10.398 -0.418 12.712 1.00 0.00 N ATOM 66 CZ ARG A 4 11.395 -0.282 13.542 1.00 0.00 C ATOM 67 NH1 ARG A 4 11.230 0.370 14.660 1.00 0.00 N ATOM 68 NH2 ARG A 4 12.558 -0.800 13.255 1.00 0.00 N ATOM 0 H ARG A 4 13.526 2.454 10.015 1.00 0.00 H new ATOM 0 HA ARG A 4 11.891 1.733 7.619 1.00 0.00 H new ATOM 0 HB2 ARG A 4 10.181 0.768 9.198 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.645 -0.189 9.094 1.00 0.00 H new ATOM 0 HG2 ARG A 4 12.244 0.254 11.276 1.00 0.00 H new ATOM 0 HG3 ARG A 4 11.783 1.941 11.164 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.756 1.525 12.128 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.398 0.266 10.963 1.00 0.00 H new ATOM 0 HE ARG A 4 9.788 -1.233 12.777 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.321 0.774 14.886 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.010 0.476 15.309 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.687 -1.311 12.382 1.00 0.00 H new ATOM 0 HH22 ARG A 4 13.338 -0.694 13.904 1.00 0.00 H new ATOM 82 N VAL A 5 10.015 3.389 8.631 1.00 0.00 N ATOM 83 CA VAL A 5 9.303 4.661 8.935 1.00 0.00 C ATOM 84 C VAL A 5 8.016 4.366 9.703 1.00 0.00 C ATOM 85 O VAL A 5 7.337 3.391 9.452 1.00 0.00 O ATOM 86 CB VAL A 5 8.955 5.384 7.635 1.00 0.00 C ATOM 87 CG1 VAL A 5 8.050 4.496 6.780 1.00 0.00 C ATOM 88 CG2 VAL A 5 8.223 6.686 7.969 1.00 0.00 C ATOM 0 H VAL A 5 9.473 2.697 8.114 1.00 0.00 H new ATOM 0 HA VAL A 5 9.953 5.291 9.541 1.00 0.00 H new ATOM 0 HB VAL A 5 9.868 5.604 7.082 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.803 5.014 5.853 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.567 3.565 6.549 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.134 4.276 7.328 1.00 0.00 H new ATOM 0 HG21 VAL A 5 7.971 7.209 7.046 1.00 0.00 H new ATOM 0 HG22 VAL A 5 7.310 6.459 8.519 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.867 7.319 8.580 1.00 0.00 H new ATOM 98 N ASP A 6 7.671 5.212 10.635 1.00 0.00 N ATOM 99 CA ASP A 6 6.422 4.990 11.416 1.00 0.00 C ATOM 100 C ASP A 6 5.335 5.940 10.907 1.00 0.00 C ATOM 101 O ASP A 6 5.509 7.142 10.882 1.00 0.00 O ATOM 102 CB ASP A 6 6.690 5.262 12.898 1.00 0.00 C ATOM 103 CG ASP A 6 5.537 4.705 13.734 1.00 0.00 C ATOM 104 OD1 ASP A 6 4.415 4.737 13.256 1.00 0.00 O ATOM 105 OD2 ASP A 6 5.795 4.255 14.838 1.00 0.00 O ATOM 0 H ASP A 6 8.200 6.046 10.889 1.00 0.00 H new ATOM 0 HA ASP A 6 6.092 3.958 11.294 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.629 4.799 13.200 1.00 0.00 H new ATOM 0 HB3 ASP A 6 6.793 6.333 13.069 1.00 0.00 H new ATOM 110 N ALA A 7 4.216 5.409 10.494 1.00 0.00 N ATOM 111 CA ALA A 7 3.121 6.273 9.979 1.00 0.00 C ATOM 112 C ALA A 7 2.301 6.817 11.146 1.00 0.00 C ATOM 113 O ALA A 7 2.280 8.003 11.409 1.00 0.00 O ATOM 114 CB ALA A 7 2.215 5.433 9.084 1.00 0.00 C ATOM 0 H ALA A 7 4.015 4.409 10.492 1.00 0.00 H new ATOM 0 HA ALA A 7 3.544 7.105 9.416 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.407 6.054 8.699 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.795 5.034 8.251 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.796 4.609 9.662 1.00 0.00 H new ATOM 120 N ASP A 8 1.624 5.953 11.844 1.00 0.00 N ATOM 121 CA ASP A 8 0.798 6.398 12.993 1.00 0.00 C ATOM 122 C ASP A 8 1.599 7.381 13.838 1.00 0.00 C ATOM 123 O ASP A 8 1.053 8.230 14.515 1.00 0.00 O ATOM 124 CB ASP A 8 0.430 5.185 13.846 1.00 0.00 C ATOM 125 CG ASP A 8 1.625 4.231 13.917 1.00 0.00 C ATOM 126 OD1 ASP A 8 2.493 4.463 14.743 1.00 0.00 O ATOM 127 OD2 ASP A 8 1.651 3.287 13.146 1.00 0.00 O ATOM 0 H ASP A 8 1.608 4.949 11.665 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.108 6.881 12.629 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.146 5.505 14.849 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.432 4.674 13.418 1.00 0.00 H new ATOM 132 N ALA A 9 2.892 7.263 13.810 1.00 0.00 N ATOM 133 CA ALA A 9 3.742 8.177 14.615 1.00 0.00 C ATOM 134 C ALA A 9 3.933 9.502 13.873 1.00 0.00 C ATOM 135 O ALA A 9 3.872 10.563 14.461 1.00 0.00 O ATOM 136 CB ALA A 9 5.095 7.514 14.844 1.00 0.00 C ATOM 0 H ALA A 9 3.400 6.569 13.262 1.00 0.00 H new ATOM 0 HA ALA A 9 3.261 8.379 15.572 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.729 8.175 15.434 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.954 6.574 15.378 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.571 7.317 13.883 1.00 0.00 H new ATOM 142 N CYS A 10 4.166 9.456 12.588 1.00 0.00 N ATOM 143 CA CYS A 10 4.360 10.724 11.829 1.00 0.00 C ATOM 144 C CYS A 10 3.031 11.479 11.750 1.00 0.00 C ATOM 145 O CYS A 10 1.970 10.885 11.762 1.00 0.00 O ATOM 146 CB CYS A 10 4.859 10.419 10.418 1.00 0.00 C ATOM 147 SG CYS A 10 4.875 11.948 9.448 1.00 0.00 S ATOM 0 H CYS A 10 4.230 8.601 12.035 1.00 0.00 H new ATOM 0 HA CYS A 10 5.100 11.338 12.343 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.860 9.989 10.458 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.214 9.680 9.943 1.00 0.00 H new ATOM 0 HG CYS A 10 5.824 11.890 8.562 1.00 0.00 H new ATOM 152 N ILE A 11 3.076 12.781 11.670 1.00 0.00 N ATOM 153 CA ILE A 11 1.806 13.561 11.596 1.00 0.00 C ATOM 154 C ILE A 11 1.951 14.693 10.575 1.00 0.00 C ATOM 155 O ILE A 11 1.458 15.785 10.782 1.00 0.00 O ATOM 156 CB ILE A 11 1.492 14.155 12.970 1.00 0.00 C ATOM 157 CG1 ILE A 11 1.759 13.106 14.053 1.00 0.00 C ATOM 158 CG2 ILE A 11 0.023 14.578 13.019 1.00 0.00 C ATOM 159 CD1 ILE A 11 0.672 12.030 14.004 1.00 0.00 C ATOM 0 H ILE A 11 3.931 13.336 11.653 1.00 0.00 H new ATOM 0 HA ILE A 11 0.996 12.899 11.288 1.00 0.00 H new ATOM 0 HB ILE A 11 2.126 15.025 13.144 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.739 12.654 13.902 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.774 13.578 15.035 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.201 15.001 13.998 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.166 15.325 12.248 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.612 13.709 12.845 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.863 11.284 14.775 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.302 12.488 14.176 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.679 11.550 13.025 1.00 0.00 H new ATOM 171 N GLY A 12 2.615 14.435 9.476 1.00 0.00 N ATOM 172 CA GLY A 12 2.797 15.489 8.433 1.00 0.00 C ATOM 173 C GLY A 12 3.006 16.845 9.104 1.00 0.00 C ATOM 174 O GLY A 12 2.238 17.767 8.911 1.00 0.00 O ATOM 0 H GLY A 12 3.041 13.535 9.256 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.654 15.248 7.804 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.923 15.525 7.782 1.00 0.00 H new ATOM 178 N CYS A 13 4.025 16.972 9.908 1.00 0.00 N ATOM 179 CA CYS A 13 4.255 18.268 10.599 1.00 0.00 C ATOM 180 C CYS A 13 5.220 19.142 9.787 1.00 0.00 C ATOM 181 O CYS A 13 4.970 20.311 9.571 1.00 0.00 O ATOM 182 CB CYS A 13 4.788 18.000 12.016 1.00 0.00 C ATOM 183 SG CYS A 13 6.578 17.733 11.997 1.00 0.00 S ATOM 0 H CYS A 13 4.703 16.239 10.115 1.00 0.00 H new ATOM 0 HA CYS A 13 3.315 18.814 10.682 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.550 18.844 12.664 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.291 17.126 12.436 1.00 0.00 H new ATOM 0 HG CYS A 13 6.997 17.512 13.208 1.00 0.00 H new ATOM 188 N GLY A 14 6.312 18.595 9.322 1.00 0.00 N ATOM 189 CA GLY A 14 7.262 19.410 8.519 1.00 0.00 C ATOM 190 C GLY A 14 8.544 19.635 9.311 1.00 0.00 C ATOM 191 O GLY A 14 9.082 20.723 9.348 1.00 0.00 O ATOM 0 H GLY A 14 6.584 17.622 9.464 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.487 18.903 7.581 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.808 20.368 8.263 1.00 0.00 H new ATOM 195 N VAL A 15 9.042 18.611 9.940 1.00 0.00 N ATOM 196 CA VAL A 15 10.296 18.767 10.722 1.00 0.00 C ATOM 197 C VAL A 15 11.438 18.028 9.995 1.00 0.00 C ATOM 198 O VAL A 15 12.578 18.066 10.412 1.00 0.00 O ATOM 199 CB VAL A 15 10.080 18.222 12.150 1.00 0.00 C ATOM 200 CG1 VAL A 15 11.325 17.482 12.653 1.00 0.00 C ATOM 201 CG2 VAL A 15 9.788 19.396 13.086 1.00 0.00 C ATOM 0 H VAL A 15 8.636 17.675 9.947 1.00 0.00 H new ATOM 0 HA VAL A 15 10.569 19.819 10.803 1.00 0.00 H new ATOM 0 HB VAL A 15 9.245 17.522 12.134 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.144 17.109 13.661 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.543 16.645 11.990 1.00 0.00 H new ATOM 0 HG13 VAL A 15 12.174 18.165 12.666 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.633 19.024 14.099 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.631 20.086 13.078 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.891 19.915 12.749 1.00 0.00 H new ATOM 211 N CYS A 16 11.136 17.353 8.915 1.00 0.00 N ATOM 212 CA CYS A 16 12.201 16.615 8.170 1.00 0.00 C ATOM 213 C CYS A 16 12.570 17.373 6.885 1.00 0.00 C ATOM 214 O CYS A 16 13.729 17.686 6.651 1.00 0.00 O ATOM 215 CB CYS A 16 11.707 15.199 7.827 1.00 0.00 C ATOM 216 SG CYS A 16 9.995 15.234 7.235 1.00 0.00 S ATOM 0 H CYS A 16 10.200 17.281 8.517 1.00 0.00 H new ATOM 0 HA CYS A 16 13.089 16.541 8.797 1.00 0.00 H new ATOM 0 HB2 CYS A 16 12.350 14.760 7.064 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.778 14.562 8.709 1.00 0.00 H new ATOM 0 HG CYS A 16 9.933 14.693 6.055 1.00 0.00 H new ATOM 221 N GLU A 17 11.606 17.678 6.053 1.00 0.00 N ATOM 222 CA GLU A 17 11.917 18.422 4.802 1.00 0.00 C ATOM 223 C GLU A 17 12.861 19.575 5.142 1.00 0.00 C ATOM 224 O GLU A 17 13.831 19.820 4.453 1.00 0.00 O ATOM 225 CB GLU A 17 10.624 18.977 4.202 1.00 0.00 C ATOM 226 CG GLU A 17 10.496 18.517 2.748 1.00 0.00 C ATOM 227 CD GLU A 17 9.359 19.284 2.068 1.00 0.00 C ATOM 228 OE1 GLU A 17 9.614 20.375 1.585 1.00 0.00 O ATOM 229 OE2 GLU A 17 8.255 18.766 2.042 1.00 0.00 O ATOM 0 H GLU A 17 10.622 17.444 6.188 1.00 0.00 H new ATOM 0 HA GLU A 17 12.388 17.756 4.079 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.766 18.634 4.780 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.626 20.066 4.251 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.433 18.688 2.217 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.300 17.446 2.710 1.00 0.00 H new ATOM 236 N ASN A 18 12.590 20.275 6.209 1.00 0.00 N ATOM 237 CA ASN A 18 13.479 21.402 6.603 1.00 0.00 C ATOM 238 C ASN A 18 14.857 20.840 6.946 1.00 0.00 C ATOM 239 O ASN A 18 15.874 21.339 6.507 1.00 0.00 O ATOM 240 CB ASN A 18 12.895 22.118 7.826 1.00 0.00 C ATOM 241 CG ASN A 18 13.141 21.292 9.089 1.00 0.00 C ATOM 242 OD1 ASN A 18 12.155 20.640 9.637 1.00 0.00 O flip ATOM 243 ND2 ASN A 18 14.249 21.240 9.585 1.00 0.00 N flip ATOM 0 H ASN A 18 11.792 20.115 6.824 1.00 0.00 H new ATOM 0 HA ASN A 18 13.561 22.115 5.782 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.351 23.102 7.932 1.00 0.00 H new ATOM 0 HB3 ASN A 18 11.825 22.275 7.688 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.023 21.749 9.159 1.00 0.00 H new ATOM 0 HD22 ASN A 18 14.405 20.687 10.428 1.00 0.00 H new ATOM 250 N LEU A 19 14.890 19.794 7.723 1.00 0.00 N ATOM 251 CA LEU A 19 16.186 19.181 8.095 1.00 0.00 C ATOM 252 C LEU A 19 17.051 19.008 6.858 1.00 0.00 C ATOM 253 O LEU A 19 17.948 19.783 6.586 1.00 0.00 O ATOM 254 CB LEU A 19 15.942 17.806 8.676 1.00 0.00 C ATOM 255 CG LEU A 19 15.777 17.872 10.188 1.00 0.00 C ATOM 256 CD1 LEU A 19 16.005 16.473 10.735 1.00 0.00 C ATOM 257 CD2 LEU A 19 16.810 18.807 10.816 1.00 0.00 C ATOM 0 H LEU A 19 14.067 19.338 8.117 1.00 0.00 H new ATOM 0 HA LEU A 19 16.682 19.828 8.819 1.00 0.00 H new ATOM 0 HB2 LEU A 19 15.048 17.372 8.228 1.00 0.00 H new ATOM 0 HB3 LEU A 19 16.775 17.149 8.426 1.00 0.00 H new ATOM 0 HG LEU A 19 14.781 18.247 10.425 1.00 0.00 H new ATOM 0 HD11 LEU A 19 15.894 16.484 11.819 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.274 15.790 10.302 1.00 0.00 H new ATOM 0 HD13 LEU A 19 17.010 16.141 10.476 1.00 0.00 H new ATOM 0 HD21 LEU A 19 16.667 18.834 11.896 1.00 0.00 H new ATOM 0 HD22 LEU A 19 17.813 18.444 10.591 1.00 0.00 H new ATOM 0 HD23 LEU A 19 16.687 19.811 10.409 1.00 0.00 H new ATOM 269 N CYS A 20 16.800 17.962 6.127 1.00 0.00 N ATOM 270 CA CYS A 20 17.595 17.670 4.936 1.00 0.00 C ATOM 271 C CYS A 20 16.737 16.836 3.961 1.00 0.00 C ATOM 272 O CYS A 20 16.016 15.948 4.369 1.00 0.00 O ATOM 273 CB CYS A 20 18.827 16.877 5.360 1.00 0.00 C ATOM 274 SG CYS A 20 20.270 17.968 5.427 1.00 0.00 S ATOM 0 H CYS A 20 16.058 17.290 6.320 1.00 0.00 H new ATOM 0 HA CYS A 20 17.907 18.590 4.443 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.659 16.422 6.336 1.00 0.00 H new ATOM 0 HB3 CYS A 20 19.007 16.064 4.656 1.00 0.00 H new ATOM 279 N PRO A 21 16.864 17.147 2.709 1.00 0.00 N ATOM 280 CA PRO A 21 16.149 16.462 1.607 1.00 0.00 C ATOM 281 C PRO A 21 16.665 15.031 1.421 1.00 0.00 C ATOM 282 O PRO A 21 16.049 14.218 0.760 1.00 0.00 O ATOM 283 CB PRO A 21 16.519 17.307 0.384 1.00 0.00 C ATOM 284 CG PRO A 21 17.832 18.029 0.771 1.00 0.00 C ATOM 285 CD PRO A 21 17.755 18.217 2.276 1.00 0.00 C ATOM 0 HA PRO A 21 15.077 16.381 1.785 1.00 0.00 H new ATOM 0 HB2 PRO A 21 16.659 16.682 -0.498 1.00 0.00 H new ATOM 0 HB3 PRO A 21 15.732 18.022 0.147 1.00 0.00 H new ATOM 0 HG2 PRO A 21 18.704 17.437 0.492 1.00 0.00 H new ATOM 0 HG3 PRO A 21 17.920 18.987 0.259 1.00 0.00 H new ATOM 0 HD2 PRO A 21 18.737 18.134 2.741 1.00 0.00 H new ATOM 0 HD3 PRO A 21 17.360 19.199 2.538 1.00 0.00 H new ATOM 293 N ASP A 22 17.800 14.726 1.980 1.00 0.00 N ATOM 294 CA ASP A 22 18.375 13.361 1.821 1.00 0.00 C ATOM 295 C ASP A 22 17.428 12.317 2.386 1.00 0.00 C ATOM 296 O ASP A 22 17.006 11.402 1.707 1.00 0.00 O ATOM 297 CB ASP A 22 19.709 13.289 2.566 1.00 0.00 C ATOM 298 CG ASP A 22 20.756 12.624 1.671 1.00 0.00 C ATOM 299 OD1 ASP A 22 20.835 12.991 0.511 1.00 0.00 O ATOM 300 OD2 ASP A 22 21.461 11.758 2.163 1.00 0.00 O ATOM 0 H ASP A 22 18.359 15.366 2.544 1.00 0.00 H new ATOM 0 HA ASP A 22 18.526 13.161 0.760 1.00 0.00 H new ATOM 0 HB2 ASP A 22 20.037 14.290 2.845 1.00 0.00 H new ATOM 0 HB3 ASP A 22 19.592 12.723 3.490 1.00 0.00 H new ATOM 305 N VAL A 23 17.138 12.423 3.636 1.00 0.00 N ATOM 306 CA VAL A 23 16.268 11.420 4.292 1.00 0.00 C ATOM 307 C VAL A 23 15.119 12.098 5.008 1.00 0.00 C ATOM 308 O VAL A 23 14.141 11.473 5.368 1.00 0.00 O ATOM 309 CB VAL A 23 17.149 10.710 5.284 1.00 0.00 C ATOM 310 CG1 VAL A 23 17.732 11.742 6.217 1.00 0.00 C ATOM 311 CG2 VAL A 23 16.373 9.656 6.081 1.00 0.00 C ATOM 0 H VAL A 23 17.469 13.171 4.246 1.00 0.00 H new ATOM 0 HA VAL A 23 15.832 10.733 3.567 1.00 0.00 H new ATOM 0 HB VAL A 23 17.939 10.185 4.747 1.00 0.00 H new ATOM 0 HG11 VAL A 23 18.376 11.251 6.947 1.00 0.00 H new ATOM 0 HG12 VAL A 23 18.317 12.462 5.644 1.00 0.00 H new ATOM 0 HG13 VAL A 23 16.926 12.261 6.736 1.00 0.00 H new ATOM 0 HG21 VAL A 23 17.044 9.166 6.786 1.00 0.00 H new ATOM 0 HG22 VAL A 23 15.562 10.137 6.627 1.00 0.00 H new ATOM 0 HG23 VAL A 23 15.960 8.914 5.397 1.00 0.00 H new ATOM 321 N PHE A 24 15.226 13.365 5.231 1.00 0.00 N ATOM 322 CA PHE A 24 14.134 14.062 5.939 1.00 0.00 C ATOM 323 C PHE A 24 13.273 14.845 4.946 1.00 0.00 C ATOM 324 O PHE A 24 13.464 16.029 4.747 1.00 0.00 O ATOM 325 CB PHE A 24 14.718 15.028 6.964 1.00 0.00 C ATOM 326 CG PHE A 24 16.022 14.498 7.507 1.00 0.00 C ATOM 327 CD1 PHE A 24 17.225 14.750 6.833 1.00 0.00 C ATOM 328 CD2 PHE A 24 16.045 13.775 8.707 1.00 0.00 C ATOM 329 CE1 PHE A 24 18.413 14.288 7.349 1.00 0.00 C ATOM 330 CE2 PHE A 24 17.238 13.322 9.212 1.00 0.00 C ATOM 331 CZ PHE A 24 18.424 13.580 8.532 1.00 0.00 C ATOM 0 H PHE A 24 16.017 13.947 4.956 1.00 0.00 H new ATOM 0 HA PHE A 24 13.516 13.319 6.443 1.00 0.00 H new ATOM 0 HB2 PHE A 24 14.879 16.003 6.503 1.00 0.00 H new ATOM 0 HB3 PHE A 24 14.010 15.174 7.780 1.00 0.00 H new ATOM 0 HD1 PHE A 24 17.219 15.307 5.908 1.00 0.00 H new ATOM 0 HD2 PHE A 24 15.124 13.574 9.234 1.00 0.00 H new ATOM 0 HE1 PHE A 24 19.339 14.480 6.827 1.00 0.00 H new ATOM 0 HE2 PHE A 24 17.256 12.765 10.137 1.00 0.00 H new ATOM 0 HZ PHE A 24 19.361 13.223 8.934 1.00 0.00 H new ATOM 341 N GLN A 25 12.322 14.202 4.328 1.00 0.00 N ATOM 342 CA GLN A 25 11.453 14.914 3.365 1.00 0.00 C ATOM 343 C GLN A 25 10.035 14.341 3.440 1.00 0.00 C ATOM 344 O GLN A 25 9.585 13.903 4.480 1.00 0.00 O ATOM 345 CB GLN A 25 12.018 14.724 1.964 1.00 0.00 C ATOM 346 CG GLN A 25 12.044 16.073 1.247 1.00 0.00 C ATOM 347 CD GLN A 25 12.429 15.865 -0.220 1.00 0.00 C ATOM 348 OE1 GLN A 25 12.922 14.817 -0.587 1.00 0.00 O ATOM 349 NE2 GLN A 25 12.224 16.826 -1.079 1.00 0.00 N ATOM 0 H GLN A 25 12.113 13.211 4.452 1.00 0.00 H new ATOM 0 HA GLN A 25 11.418 15.977 3.604 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.024 14.308 2.018 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.408 14.013 1.406 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.066 16.551 1.313 1.00 0.00 H new ATOM 0 HG3 GLN A 25 12.758 16.740 1.730 1.00 0.00 H new ATOM 0 HE21 GLN A 25 11.810 17.706 -0.771 1.00 0.00 H new ATOM 0 HE22 GLN A 25 12.478 16.697 -2.059 1.00 0.00 H new ATOM 415 N LYS A 31 1.494 12.155 4.078 1.00 0.00 N ATOM 416 CA LYS A 31 2.287 11.286 4.991 1.00 0.00 C ATOM 417 C LYS A 31 3.777 11.602 4.837 1.00 0.00 C ATOM 418 O LYS A 31 4.320 11.570 3.750 1.00 0.00 O ATOM 419 CB LYS A 31 2.041 9.816 4.642 1.00 0.00 C ATOM 420 CG LYS A 31 2.809 8.923 5.620 1.00 0.00 C ATOM 421 CD LYS A 31 3.506 7.802 4.848 1.00 0.00 C ATOM 422 CE LYS A 31 2.594 6.573 4.799 1.00 0.00 C ATOM 423 NZ LYS A 31 2.195 6.307 3.388 1.00 0.00 N ATOM 0 HA LYS A 31 1.981 11.472 6.020 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.975 9.593 4.690 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.363 9.615 3.620 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.544 9.513 6.168 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.126 8.501 6.357 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.741 8.134 3.837 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.451 7.548 5.328 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.111 5.707 5.212 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.709 6.739 5.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.576 5.472 3.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.686 7.131 3.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.044 6.131 2.814 1.00 0.00 H new ATOM 437 N ALA A 32 4.442 11.905 5.918 1.00 0.00 N ATOM 438 CA ALA A 32 5.896 12.221 5.835 1.00 0.00 C ATOM 439 C ALA A 32 6.705 11.042 6.378 1.00 0.00 C ATOM 440 O ALA A 32 6.962 10.944 7.562 1.00 0.00 O ATOM 441 CB ALA A 32 6.195 13.472 6.665 1.00 0.00 C ATOM 0 H ALA A 32 4.041 11.947 6.855 1.00 0.00 H new ATOM 0 HA ALA A 32 6.170 12.402 4.796 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.258 13.703 6.604 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.618 14.312 6.278 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.921 13.293 7.705 1.00 0.00 H new ATOM 447 N LYS A 33 7.110 10.146 5.521 1.00 0.00 N ATOM 448 CA LYS A 33 7.901 8.972 5.984 1.00 0.00 C ATOM 449 C LYS A 33 9.383 9.211 5.685 1.00 0.00 C ATOM 450 O LYS A 33 9.774 10.282 5.265 1.00 0.00 O ATOM 451 CB LYS A 33 7.430 7.719 5.242 1.00 0.00 C ATOM 452 CG LYS A 33 7.229 8.048 3.761 1.00 0.00 C ATOM 453 CD LYS A 33 7.546 6.813 2.915 1.00 0.00 C ATOM 454 CE LYS A 33 6.426 5.783 3.077 1.00 0.00 C ATOM 455 NZ LYS A 33 6.204 5.084 1.780 1.00 0.00 N ATOM 0 H LYS A 33 6.927 10.177 4.518 1.00 0.00 H new ATOM 0 HA LYS A 33 7.761 8.836 7.056 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.164 6.921 5.352 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.498 7.356 5.675 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.202 8.368 3.585 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.875 8.876 3.471 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.648 7.093 1.867 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.498 6.382 3.224 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.689 5.062 3.851 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.508 6.275 3.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.443 4.384 1.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.935 5.778 1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.079 4.602 1.491 1.00 0.00 H new ATOM 469 N VAL A 34 10.211 8.221 5.888 1.00 0.00 N ATOM 470 CA VAL A 34 11.662 8.403 5.600 1.00 0.00 C ATOM 471 C VAL A 34 11.920 8.112 4.128 1.00 0.00 C ATOM 472 O VAL A 34 11.403 7.166 3.568 1.00 0.00 O ATOM 473 CB VAL A 34 12.501 7.455 6.449 1.00 0.00 C ATOM 474 CG1 VAL A 34 12.299 6.025 5.981 1.00 0.00 C ATOM 475 CG2 VAL A 34 13.967 7.804 6.269 1.00 0.00 C ATOM 0 H VAL A 34 9.947 7.300 6.238 1.00 0.00 H new ATOM 0 HA VAL A 34 11.940 9.430 5.838 1.00 0.00 H new ATOM 0 HB VAL A 34 12.201 7.551 7.493 1.00 0.00 H new ATOM 0 HG11 VAL A 34 12.902 5.353 6.592 1.00 0.00 H new ATOM 0 HG12 VAL A 34 11.247 5.756 6.076 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.603 5.937 4.938 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.578 7.132 6.872 1.00 0.00 H new ATOM 0 HG22 VAL A 34 14.240 7.698 5.219 1.00 0.00 H new ATOM 0 HG23 VAL A 34 14.138 8.833 6.587 1.00 0.00 H new ATOM 485 N LEU A 35 12.723 8.915 3.500 1.00 0.00 N ATOM 486 CA LEU A 35 13.036 8.709 2.082 1.00 0.00 C ATOM 487 C LEU A 35 14.359 7.966 2.027 1.00 0.00 C ATOM 488 O LEU A 35 14.603 7.133 1.178 1.00 0.00 O ATOM 489 CB LEU A 35 13.132 10.105 1.483 1.00 0.00 C ATOM 490 CG LEU A 35 14.573 10.495 1.203 1.00 0.00 C ATOM 491 CD1 LEU A 35 15.088 9.718 -0.006 1.00 0.00 C ATOM 492 CD2 LEU A 35 14.630 11.996 0.938 1.00 0.00 C ATOM 0 H LEU A 35 13.181 9.720 3.926 1.00 0.00 H new ATOM 0 HA LEU A 35 12.297 8.127 1.532 1.00 0.00 H new ATOM 0 HB2 LEU A 35 12.557 10.145 0.558 1.00 0.00 H new ATOM 0 HB3 LEU A 35 12.685 10.827 2.167 1.00 0.00 H new ATOM 0 HG LEU A 35 15.203 10.256 2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 35 16.122 9.999 -0.206 1.00 0.00 H new ATOM 0 HD12 LEU A 35 15.036 8.649 0.199 1.00 0.00 H new ATOM 0 HD13 LEU A 35 14.474 9.951 -0.876 1.00 0.00 H new ATOM 0 HD21 LEU A 35 15.660 12.291 0.735 1.00 0.00 H new ATOM 0 HD22 LEU A 35 14.007 12.237 0.077 1.00 0.00 H new ATOM 0 HD23 LEU A 35 14.264 12.534 1.813 1.00 0.00 H new ATOM 504 N GLN A 36 15.210 8.286 2.952 1.00 0.00 N ATOM 505 CA GLN A 36 16.544 7.619 3.000 1.00 0.00 C ATOM 506 C GLN A 36 16.589 6.629 4.171 1.00 0.00 C ATOM 507 O GLN A 36 16.080 6.904 5.233 1.00 0.00 O ATOM 508 CB GLN A 36 17.654 8.657 3.171 1.00 0.00 C ATOM 509 CG GLN A 36 18.648 8.528 2.027 1.00 0.00 C ATOM 510 CD GLN A 36 20.025 8.144 2.573 1.00 0.00 C ATOM 511 OE1 GLN A 36 20.418 6.996 2.514 1.00 0.00 O ATOM 512 NE2 GLN A 36 20.782 9.065 3.104 1.00 0.00 N ATOM 0 H GLN A 36 15.045 8.981 3.680 1.00 0.00 H new ATOM 0 HA GLN A 36 16.698 7.085 2.063 1.00 0.00 H new ATOM 0 HB2 GLN A 36 17.229 9.661 3.186 1.00 0.00 H new ATOM 0 HB3 GLN A 36 18.160 8.510 4.125 1.00 0.00 H new ATOM 0 HG2 GLN A 36 18.305 7.774 1.319 1.00 0.00 H new ATOM 0 HG3 GLN A 36 18.713 9.470 1.482 1.00 0.00 H new ATOM 0 HE21 GLN A 36 20.453 10.029 3.154 1.00 0.00 H new ATOM 0 HE22 GLN A 36 21.703 8.821 3.469 1.00 0.00 H new ATOM 521 N PRO A 37 17.201 5.502 3.932 1.00 0.00 N ATOM 522 CA PRO A 37 17.333 4.432 4.935 1.00 0.00 C ATOM 523 C PRO A 37 18.473 4.728 5.898 1.00 0.00 C ATOM 524 O PRO A 37 18.267 5.147 7.016 1.00 0.00 O ATOM 525 CB PRO A 37 17.671 3.199 4.096 1.00 0.00 C ATOM 526 CG PRO A 37 18.280 3.729 2.775 1.00 0.00 C ATOM 527 CD PRO A 37 17.823 5.193 2.640 1.00 0.00 C ATOM 0 HA PRO A 37 16.436 4.315 5.543 1.00 0.00 H new ATOM 0 HB2 PRO A 37 18.377 2.554 4.619 1.00 0.00 H new ATOM 0 HB3 PRO A 37 16.779 2.604 3.902 1.00 0.00 H new ATOM 0 HG2 PRO A 37 19.368 3.662 2.795 1.00 0.00 H new ATOM 0 HG3 PRO A 37 17.940 3.136 1.926 1.00 0.00 H new ATOM 0 HD2 PRO A 37 18.665 5.855 2.436 1.00 0.00 H new ATOM 0 HD3 PRO A 37 17.116 5.314 1.819 1.00 0.00 H new ATOM 535 N GLU A 38 19.677 4.510 5.471 1.00 0.00 N ATOM 536 CA GLU A 38 20.828 4.775 6.365 1.00 0.00 C ATOM 537 C GLU A 38 21.278 6.223 6.202 1.00 0.00 C ATOM 538 O GLU A 38 22.436 6.493 5.956 1.00 0.00 O ATOM 539 CB GLU A 38 21.981 3.833 6.016 1.00 0.00 C ATOM 540 CG GLU A 38 21.531 2.383 6.202 1.00 0.00 C ATOM 541 CD GLU A 38 21.067 1.817 4.858 1.00 0.00 C ATOM 542 OE1 GLU A 38 21.423 2.389 3.841 1.00 0.00 O ATOM 543 OE2 GLU A 38 20.362 0.821 4.870 1.00 0.00 O ATOM 0 H GLU A 38 19.915 4.160 4.543 1.00 0.00 H new ATOM 0 HA GLU A 38 20.528 4.605 7.399 1.00 0.00 H new ATOM 0 HB2 GLU A 38 22.299 3.997 4.986 1.00 0.00 H new ATOM 0 HB3 GLU A 38 22.841 4.042 6.652 1.00 0.00 H new ATOM 0 HG2 GLU A 38 22.352 1.784 6.597 1.00 0.00 H new ATOM 0 HG3 GLU A 38 20.721 2.333 6.929 1.00 0.00 H new ATOM 550 N THR A 39 20.386 7.168 6.370 1.00 0.00 N ATOM 551 CA THR A 39 20.826 8.590 6.255 1.00 0.00 C ATOM 552 C THR A 39 21.944 8.841 7.263 1.00 0.00 C ATOM 553 O THR A 39 21.708 9.086 8.430 1.00 0.00 O ATOM 554 CB THR A 39 19.668 9.535 6.538 1.00 0.00 C ATOM 555 OG1 THR A 39 20.096 10.863 6.305 1.00 0.00 O ATOM 556 CG2 THR A 39 19.218 9.384 7.988 1.00 0.00 C ATOM 0 H THR A 39 19.398 7.022 6.576 1.00 0.00 H new ATOM 0 HA THR A 39 21.181 8.773 5.241 1.00 0.00 H new ATOM 0 HB THR A 39 18.829 9.297 5.884 1.00 0.00 H new ATOM 0 HG1 THR A 39 20.214 11.005 5.342 1.00 0.00 H new ATOM 0 HG21 THR A 39 18.389 10.063 8.184 1.00 0.00 H new ATOM 0 HG22 THR A 39 18.896 8.358 8.164 1.00 0.00 H new ATOM 0 HG23 THR A 39 20.048 9.623 8.653 1.00 0.00 H new ATOM 564 N ASP A 40 23.163 8.785 6.817 1.00 0.00 N ATOM 565 CA ASP A 40 24.300 9.024 7.740 1.00 0.00 C ATOM 566 C ASP A 40 24.635 10.513 7.753 1.00 0.00 C ATOM 567 O ASP A 40 25.619 10.929 8.330 1.00 0.00 O ATOM 568 CB ASP A 40 25.512 8.231 7.275 1.00 0.00 C ATOM 569 CG ASP A 40 25.919 7.232 8.360 1.00 0.00 C ATOM 570 OD1 ASP A 40 26.137 7.663 9.482 1.00 0.00 O ATOM 571 OD2 ASP A 40 26.004 6.055 8.054 1.00 0.00 O ATOM 0 H ASP A 40 23.422 8.584 5.851 1.00 0.00 H new ATOM 0 HA ASP A 40 24.027 8.703 8.745 1.00 0.00 H new ATOM 0 HB2 ASP A 40 25.281 7.704 6.349 1.00 0.00 H new ATOM 0 HB3 ASP A 40 26.340 8.906 7.059 1.00 0.00 H new ATOM 576 N LEU A 41 23.829 11.325 7.118 1.00 0.00 N ATOM 577 CA LEU A 41 24.127 12.778 7.107 1.00 0.00 C ATOM 578 C LEU A 41 24.011 13.329 8.528 1.00 0.00 C ATOM 579 O LEU A 41 23.428 12.704 9.391 1.00 0.00 O ATOM 580 CB LEU A 41 23.156 13.531 6.178 1.00 0.00 C ATOM 581 CG LEU A 41 21.755 12.914 6.196 1.00 0.00 C ATOM 582 CD1 LEU A 41 21.181 12.878 7.607 1.00 0.00 C ATOM 583 CD2 LEU A 41 20.827 13.757 5.329 1.00 0.00 C ATOM 0 H LEU A 41 22.988 11.044 6.614 1.00 0.00 H new ATOM 0 HA LEU A 41 25.141 12.924 6.734 1.00 0.00 H new ATOM 0 HB2 LEU A 41 23.097 14.575 6.484 1.00 0.00 H new ATOM 0 HB3 LEU A 41 23.545 13.519 5.160 1.00 0.00 H new ATOM 0 HG LEU A 41 21.832 11.894 5.818 1.00 0.00 H new ATOM 0 HD11 LEU A 41 20.186 12.434 7.584 1.00 0.00 H new ATOM 0 HD12 LEU A 41 21.830 12.281 8.248 1.00 0.00 H new ATOM 0 HD13 LEU A 41 21.117 13.893 8.000 1.00 0.00 H new ATOM 0 HD21 LEU A 41 19.827 13.323 5.337 1.00 0.00 H new ATOM 0 HD22 LEU A 41 20.785 14.773 5.722 1.00 0.00 H new ATOM 0 HD23 LEU A 41 21.204 13.779 4.307 1.00 0.00 H new ATOM 595 N PRO A 42 24.568 14.490 8.727 1.00 0.00 N ATOM 596 CA PRO A 42 24.535 15.162 10.032 1.00 0.00 C ATOM 597 C PRO A 42 23.169 15.818 10.230 1.00 0.00 C ATOM 598 O PRO A 42 22.933 16.505 11.204 1.00 0.00 O ATOM 599 CB PRO A 42 25.632 16.221 9.919 1.00 0.00 C ATOM 600 CG PRO A 42 25.827 16.479 8.406 1.00 0.00 C ATOM 601 CD PRO A 42 25.284 15.240 7.676 1.00 0.00 C ATOM 0 HA PRO A 42 24.691 14.490 10.876 1.00 0.00 H new ATOM 0 HB2 PRO A 42 25.344 17.136 10.436 1.00 0.00 H new ATOM 0 HB3 PRO A 42 26.558 15.873 10.377 1.00 0.00 H new ATOM 0 HG2 PRO A 42 25.294 17.377 8.094 1.00 0.00 H new ATOM 0 HG3 PRO A 42 26.880 16.636 8.172 1.00 0.00 H new ATOM 0 HD2 PRO A 42 24.617 15.518 6.860 1.00 0.00 H new ATOM 0 HD3 PRO A 42 26.090 14.648 7.242 1.00 0.00 H new ATOM 609 N CYS A 43 22.268 15.622 9.302 1.00 0.00 N ATOM 610 CA CYS A 43 20.925 16.249 9.434 1.00 0.00 C ATOM 611 C CYS A 43 20.003 15.364 10.283 1.00 0.00 C ATOM 612 O CYS A 43 19.002 15.820 10.803 1.00 0.00 O ATOM 613 CB CYS A 43 20.315 16.429 8.047 1.00 0.00 C ATOM 614 SG CYS A 43 20.727 18.070 7.398 1.00 0.00 S ATOM 0 H CYS A 43 22.406 15.057 8.464 1.00 0.00 H new ATOM 0 HA CYS A 43 21.033 17.217 9.923 1.00 0.00 H new ATOM 0 HB2 CYS A 43 20.689 15.658 7.373 1.00 0.00 H new ATOM 0 HB3 CYS A 43 19.233 16.310 8.098 1.00 0.00 H new ATOM 619 N ALA A 44 20.305 14.098 10.412 1.00 0.00 N ATOM 620 CA ALA A 44 19.411 13.208 11.198 1.00 0.00 C ATOM 621 C ALA A 44 19.873 13.152 12.648 1.00 0.00 C ATOM 622 O ALA A 44 19.104 12.846 13.540 1.00 0.00 O ATOM 623 CB ALA A 44 19.392 11.811 10.562 1.00 0.00 C ATOM 0 H ALA A 44 21.127 13.648 10.009 1.00 0.00 H new ATOM 0 HA ALA A 44 18.396 13.604 11.188 1.00 0.00 H new ATOM 0 HB1 ALA A 44 18.737 11.158 11.138 1.00 0.00 H new ATOM 0 HB2 ALA A 44 19.025 11.882 9.538 1.00 0.00 H new ATOM 0 HB3 ALA A 44 20.401 11.400 10.557 1.00 0.00 H new ATOM 629 N LYS A 45 21.097 13.499 12.907 1.00 0.00 N ATOM 630 CA LYS A 45 21.563 13.523 14.294 1.00 0.00 C ATOM 631 C LYS A 45 20.621 14.441 15.035 1.00 0.00 C ATOM 632 O LYS A 45 20.076 14.125 16.074 1.00 0.00 O ATOM 633 CB LYS A 45 22.949 14.122 14.298 1.00 0.00 C ATOM 634 CG LYS A 45 23.862 13.342 15.247 1.00 0.00 C ATOM 635 CD LYS A 45 25.092 14.188 15.584 1.00 0.00 C ATOM 636 CE LYS A 45 24.909 14.832 16.960 1.00 0.00 C ATOM 637 NZ LYS A 45 26.236 14.972 17.624 1.00 0.00 N ATOM 0 H LYS A 45 21.790 13.766 12.208 1.00 0.00 H new ATOM 0 HA LYS A 45 21.588 12.533 14.749 1.00 0.00 H new ATOM 0 HB2 LYS A 45 23.362 14.106 13.290 1.00 0.00 H new ATOM 0 HB3 LYS A 45 22.900 15.166 14.606 1.00 0.00 H new ATOM 0 HG2 LYS A 45 23.323 13.086 16.159 1.00 0.00 H new ATOM 0 HG3 LYS A 45 24.169 12.404 14.784 1.00 0.00 H new ATOM 0 HD2 LYS A 45 25.987 13.566 15.578 1.00 0.00 H new ATOM 0 HD3 LYS A 45 25.235 14.959 14.826 1.00 0.00 H new ATOM 0 HE2 LYS A 45 24.438 15.809 16.856 1.00 0.00 H new ATOM 0 HE3 LYS A 45 24.246 14.222 17.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 26.112 15.410 18.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 26.669 14.033 17.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 26.855 15.571 17.041 1.00 0.00 H new ATOM 651 N ASP A 46 20.418 15.582 14.455 1.00 0.00 N ATOM 652 CA ASP A 46 19.496 16.576 15.042 1.00 0.00 C ATOM 653 C ASP A 46 18.061 16.104 14.816 1.00 0.00 C ATOM 654 O ASP A 46 17.197 16.289 15.651 1.00 0.00 O ATOM 655 CB ASP A 46 19.706 17.928 14.379 1.00 0.00 C ATOM 656 CG ASP A 46 20.172 18.944 15.423 1.00 0.00 C ATOM 657 OD1 ASP A 46 19.545 19.021 16.467 1.00 0.00 O ATOM 658 OD2 ASP A 46 21.148 19.627 15.161 1.00 0.00 O ATOM 0 H ASP A 46 20.861 15.872 13.583 1.00 0.00 H new ATOM 0 HA ASP A 46 19.689 16.677 16.110 1.00 0.00 H new ATOM 0 HB2 ASP A 46 20.446 17.843 13.583 1.00 0.00 H new ATOM 0 HB3 ASP A 46 18.778 18.266 13.917 1.00 0.00 H new ATOM 663 N ALA A 47 17.799 15.486 13.689 1.00 0.00 N ATOM 664 CA ALA A 47 16.419 14.995 13.416 1.00 0.00 C ATOM 665 C ALA A 47 15.875 14.318 14.675 1.00 0.00 C ATOM 666 O ALA A 47 14.697 14.378 14.964 1.00 0.00 O ATOM 667 CB ALA A 47 16.441 13.969 12.281 1.00 0.00 C ATOM 0 H ALA A 47 18.480 15.303 12.952 1.00 0.00 H new ATOM 0 HA ALA A 47 15.790 15.838 13.131 1.00 0.00 H new ATOM 0 HB1 ALA A 47 15.428 13.617 12.089 1.00 0.00 H new ATOM 0 HB2 ALA A 47 16.840 14.433 11.379 1.00 0.00 H new ATOM 0 HB3 ALA A 47 17.071 13.126 12.565 1.00 0.00 H new ATOM 673 N ALA A 48 16.729 13.674 15.429 1.00 0.00 N ATOM 674 CA ALA A 48 16.263 12.999 16.667 1.00 0.00 C ATOM 675 C ALA A 48 15.619 14.040 17.573 1.00 0.00 C ATOM 676 O ALA A 48 14.502 13.888 18.026 1.00 0.00 O ATOM 677 CB ALA A 48 17.458 12.368 17.378 1.00 0.00 C ATOM 0 H ALA A 48 17.727 13.589 15.237 1.00 0.00 H new ATOM 0 HA ALA A 48 15.540 12.221 16.423 1.00 0.00 H new ATOM 0 HB1 ALA A 48 17.120 11.872 18.287 1.00 0.00 H new ATOM 0 HB2 ALA A 48 17.929 11.638 16.720 1.00 0.00 H new ATOM 0 HB3 ALA A 48 18.180 13.144 17.635 1.00 0.00 H new ATOM 683 N ASP A 49 16.319 15.107 17.832 1.00 0.00 N ATOM 684 CA ASP A 49 15.761 16.173 18.695 1.00 0.00 C ATOM 685 C ASP A 49 14.692 16.942 17.915 1.00 0.00 C ATOM 686 O ASP A 49 13.992 17.774 18.457 1.00 0.00 O ATOM 687 CB ASP A 49 16.878 17.131 19.115 1.00 0.00 C ATOM 688 CG ASP A 49 16.301 18.227 20.012 1.00 0.00 C ATOM 689 OD1 ASP A 49 15.696 19.143 19.481 1.00 0.00 O ATOM 690 OD2 ASP A 49 16.475 18.132 21.217 1.00 0.00 O ATOM 0 H ASP A 49 17.259 15.284 17.479 1.00 0.00 H new ATOM 0 HA ASP A 49 15.317 15.728 19.585 1.00 0.00 H new ATOM 0 HB2 ASP A 49 17.659 16.586 19.646 1.00 0.00 H new ATOM 0 HB3 ASP A 49 17.342 17.574 18.234 1.00 0.00 H new ATOM 695 N SER A 50 14.565 16.671 16.642 1.00 0.00 N ATOM 696 CA SER A 50 13.549 17.386 15.822 1.00 0.00 C ATOM 697 C SER A 50 12.328 16.485 15.612 1.00 0.00 C ATOM 698 O SER A 50 11.357 16.566 16.338 1.00 0.00 O ATOM 699 CB SER A 50 14.160 17.753 14.468 1.00 0.00 C ATOM 700 OG SER A 50 14.284 19.165 14.377 1.00 0.00 O ATOM 0 H SER A 50 15.123 15.983 16.136 1.00 0.00 H new ATOM 0 HA SER A 50 13.237 18.294 16.338 1.00 0.00 H new ATOM 0 HB2 SER A 50 15.137 17.283 14.357 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.532 17.379 13.659 1.00 0.00 H new ATOM 0 HG SER A 50 14.677 19.404 13.511 1.00 0.00 H new ATOM 706 N CYS A 51 12.364 15.633 14.622 1.00 0.00 N ATOM 707 CA CYS A 51 11.200 14.734 14.363 1.00 0.00 C ATOM 708 C CYS A 51 10.663 14.176 15.687 1.00 0.00 C ATOM 709 O CYS A 51 11.239 13.267 16.249 1.00 0.00 O ATOM 710 CB CYS A 51 11.638 13.572 13.466 1.00 0.00 C ATOM 711 SG CYS A 51 10.205 12.527 13.077 1.00 0.00 S ATOM 0 H CYS A 51 13.149 15.520 13.981 1.00 0.00 H new ATOM 0 HA CYS A 51 10.415 15.305 13.868 1.00 0.00 H new ATOM 0 HB2 CYS A 51 12.081 13.956 12.547 1.00 0.00 H new ATOM 0 HB3 CYS A 51 12.405 12.982 13.967 1.00 0.00 H new ATOM 0 HG CYS A 51 9.113 13.216 13.225 1.00 0.00 H new ATOM 716 N PRO A 52 9.569 14.737 16.143 1.00 0.00 N ATOM 717 CA PRO A 52 8.924 14.309 17.395 1.00 0.00 C ATOM 718 C PRO A 52 8.082 13.051 17.154 1.00 0.00 C ATOM 719 O PRO A 52 7.348 12.608 18.014 1.00 0.00 O ATOM 720 CB PRO A 52 8.028 15.495 17.759 1.00 0.00 C ATOM 721 CG PRO A 52 7.766 16.266 16.442 1.00 0.00 C ATOM 722 CD PRO A 52 8.874 15.847 15.457 1.00 0.00 C ATOM 0 HA PRO A 52 9.636 14.059 18.182 1.00 0.00 H new ATOM 0 HB2 PRO A 52 7.092 15.153 18.202 1.00 0.00 H new ATOM 0 HB3 PRO A 52 8.513 16.137 18.495 1.00 0.00 H new ATOM 0 HG2 PRO A 52 6.781 16.025 16.042 1.00 0.00 H new ATOM 0 HG3 PRO A 52 7.786 17.342 16.613 1.00 0.00 H new ATOM 0 HD2 PRO A 52 8.457 15.526 14.502 1.00 0.00 H new ATOM 0 HD3 PRO A 52 9.553 16.673 15.247 1.00 0.00 H new ATOM 730 N THR A 53 8.176 12.481 15.983 1.00 0.00 N ATOM 731 CA THR A 53 7.377 11.261 15.681 1.00 0.00 C ATOM 732 C THR A 53 8.276 10.033 15.640 1.00 0.00 C ATOM 733 O THR A 53 7.813 8.951 15.340 1.00 0.00 O ATOM 734 CB THR A 53 6.665 11.437 14.339 1.00 0.00 C ATOM 735 OG1 THR A 53 7.614 11.748 13.331 1.00 0.00 O ATOM 736 CG2 THR A 53 5.647 12.573 14.464 1.00 0.00 C ATOM 0 H THR A 53 8.772 12.808 15.223 1.00 0.00 H new ATOM 0 HA THR A 53 6.636 11.118 16.467 1.00 0.00 H new ATOM 0 HB THR A 53 6.153 10.514 14.068 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.517 11.710 13.709 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.133 12.707 13.512 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.920 12.326 15.237 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.162 13.496 14.731 1.00 0.00 H new ATOM 744 N GLY A 54 9.553 10.181 15.941 1.00 0.00 N ATOM 745 CA GLY A 54 10.472 8.996 15.905 1.00 0.00 C ATOM 746 C GLY A 54 10.041 8.130 14.731 1.00 0.00 C ATOM 747 O GLY A 54 9.927 6.924 14.820 1.00 0.00 O ATOM 0 H GLY A 54 9.991 11.063 16.207 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.508 9.315 15.788 1.00 0.00 H new ATOM 0 HA3 GLY A 54 10.415 8.436 16.838 1.00 0.00 H new ATOM 751 N ALA A 55 9.748 8.777 13.644 1.00 0.00 N ATOM 752 CA ALA A 55 9.256 8.066 12.447 1.00 0.00 C ATOM 753 C ALA A 55 10.432 7.655 11.547 1.00 0.00 C ATOM 754 O ALA A 55 10.248 7.095 10.486 1.00 0.00 O ATOM 755 CB ALA A 55 8.275 8.996 11.734 1.00 0.00 C ATOM 0 H ALA A 55 9.832 9.788 13.536 1.00 0.00 H new ATOM 0 HA ALA A 55 8.744 7.143 12.718 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.889 8.503 10.842 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.448 9.234 12.403 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.787 9.915 11.448 1.00 0.00 H new ATOM 761 N ILE A 56 11.637 7.878 12.003 1.00 0.00 N ATOM 762 CA ILE A 56 12.839 7.465 11.265 1.00 0.00 C ATOM 763 C ILE A 56 13.606 6.563 12.235 1.00 0.00 C ATOM 764 O ILE A 56 14.410 7.026 13.022 1.00 0.00 O ATOM 765 CB ILE A 56 13.653 8.699 10.906 1.00 0.00 C ATOM 766 CG1 ILE A 56 13.631 9.691 12.066 1.00 0.00 C ATOM 767 CG2 ILE A 56 13.053 9.348 9.659 1.00 0.00 C ATOM 768 CD1 ILE A 56 14.177 11.026 11.582 1.00 0.00 C ATOM 0 H ILE A 56 11.830 8.346 12.888 1.00 0.00 H new ATOM 0 HA ILE A 56 12.613 6.945 10.334 1.00 0.00 H new ATOM 0 HB ILE A 56 14.685 8.410 10.709 1.00 0.00 H new ATOM 0 HG12 ILE A 56 12.614 9.812 12.439 1.00 0.00 H new ATOM 0 HG13 ILE A 56 14.232 9.316 12.894 1.00 0.00 H new ATOM 0 HG21 ILE A 56 13.631 10.234 9.396 1.00 0.00 H new ATOM 0 HG22 ILE A 56 13.078 8.639 8.832 1.00 0.00 H new ATOM 0 HG23 ILE A 56 12.021 9.635 9.859 1.00 0.00 H new ATOM 0 HD11 ILE A 56 14.166 11.743 12.403 1.00 0.00 H new ATOM 0 HD12 ILE A 56 15.200 10.894 11.229 1.00 0.00 H new ATOM 0 HD13 ILE A 56 13.557 11.399 10.767 1.00 0.00 H new ATOM 780 N SER A 57 13.336 5.283 12.218 1.00 0.00 N ATOM 781 CA SER A 57 14.014 4.365 13.169 1.00 0.00 C ATOM 782 C SER A 57 15.322 3.862 12.579 1.00 0.00 C ATOM 783 O SER A 57 15.339 3.202 11.569 1.00 0.00 O ATOM 784 CB SER A 57 13.099 3.187 13.501 1.00 0.00 C ATOM 785 OG SER A 57 12.596 3.340 14.822 1.00 0.00 O ATOM 0 H SER A 57 12.673 4.837 11.584 1.00 0.00 H new ATOM 0 HA SER A 57 14.234 4.912 14.086 1.00 0.00 H new ATOM 0 HB2 SER A 57 12.275 3.140 12.789 1.00 0.00 H new ATOM 0 HB3 SER A 57 13.648 2.250 13.415 1.00 0.00 H new ATOM 0 HG SER A 57 11.709 2.928 14.884 1.00 0.00 H new ATOM 791 N VAL A 58 16.400 4.148 13.268 1.00 0.00 N ATOM 792 CA VAL A 58 17.753 3.730 12.886 1.00 0.00 C ATOM 793 C VAL A 58 18.086 2.352 13.404 1.00 0.00 C ATOM 794 O VAL A 58 18.140 2.094 14.590 1.00 0.00 O ATOM 795 CB VAL A 58 18.709 4.702 13.532 1.00 0.00 C ATOM 796 CG1 VAL A 58 18.444 4.710 15.039 1.00 0.00 C ATOM 797 CG2 VAL A 58 20.139 4.269 13.250 1.00 0.00 C ATOM 0 H VAL A 58 16.374 4.690 14.132 1.00 0.00 H new ATOM 0 HA VAL A 58 17.825 3.713 11.799 1.00 0.00 H new ATOM 0 HB VAL A 58 18.564 5.704 13.129 1.00 0.00 H new ATOM 0 HG11 VAL A 58 19.126 5.408 15.525 1.00 0.00 H new ATOM 0 HG12 VAL A 58 17.415 5.019 15.226 1.00 0.00 H new ATOM 0 HG13 VAL A 58 18.601 3.709 15.441 1.00 0.00 H new ATOM 0 HG21 VAL A 58 20.830 4.971 13.716 1.00 0.00 H new ATOM 0 HG22 VAL A 58 20.304 3.272 13.658 1.00 0.00 H new ATOM 0 HG23 VAL A 58 20.309 4.254 12.173 1.00 0.00 H new ATOM 807 N GLU A 59 18.428 1.505 12.496 1.00 0.00 N ATOM 808 CA GLU A 59 18.905 0.163 12.870 1.00 0.00 C ATOM 809 C GLU A 59 20.394 0.276 12.672 1.00 0.00 C ATOM 810 O GLU A 59 21.189 0.051 13.562 1.00 0.00 O ATOM 811 CB GLU A 59 18.328 -0.897 11.953 1.00 0.00 C ATOM 812 CG GLU A 59 17.340 -1.768 12.731 1.00 0.00 C ATOM 813 CD GLU A 59 17.791 -3.229 12.672 1.00 0.00 C ATOM 814 OE1 GLU A 59 17.472 -3.888 11.696 1.00 0.00 O ATOM 815 OE2 GLU A 59 18.450 -3.664 13.602 1.00 0.00 O ATOM 0 H GLU A 59 18.397 1.687 11.493 1.00 0.00 H new ATOM 0 HA GLU A 59 18.616 -0.130 13.879 1.00 0.00 H new ATOM 0 HB2 GLU A 59 17.826 -0.426 11.108 1.00 0.00 H new ATOM 0 HB3 GLU A 59 19.129 -1.514 11.545 1.00 0.00 H new ATOM 0 HG2 GLU A 59 17.284 -1.435 13.767 1.00 0.00 H new ATOM 0 HG3 GLU A 59 16.340 -1.668 12.309 1.00 0.00 H new