USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=13 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 1:sc= 0.406! USER MOD Set 1.2: A 53 THR OG1 : rot 50:sc= 0.837! USER MOD Set 2.1: A 31 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.189) USER MOD Set 2.2: A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET CE :methyl -174:sc= -0.22 (180deg=-0.258) USER MOD Single : A 1 MET N :NH3+ 176:sc= -0.835! (180deg=-1.1!) USER MOD Single : A 2 LYS NZ :NH3+ 143:sc= -8.37! (180deg=-9.78!) USER MOD Single : A 10 CYS SG : rot 132:sc= -8.84! USER MOD Single : A 13 CYS SG : rot 180:sc= -2.87! USER MOD Single : A 16 CYS SG : rot 180:sc= -0.149 USER MOD Single : A 18 ASN :FLIP amide:sc= -1.55 F(o=-6.4!,f=-1.6) USER MOD Single : A 25 GLN : amide:sc= -2.05! C(o=-2!,f=-4!) USER MOD Single : A 36 GLN : amide:sc= -3.18! C(o=-3.2!,f=-6.7!) USER MOD Single : A 39 THR OG1 : rot 69:sc= -9.47! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 57:sc= 0.522 USER MOD Single : A 57 SER OG : rot 120:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 20.855 7.355 10.485 1.00 0.00 N ATOM 2 CA MET A 1 20.161 6.813 11.689 1.00 0.00 C ATOM 3 C MET A 1 18.713 6.528 11.355 1.00 0.00 C ATOM 4 O MET A 1 17.839 7.344 11.560 1.00 0.00 O ATOM 5 CB MET A 1 20.193 7.819 12.823 1.00 0.00 C ATOM 6 CG MET A 1 20.487 9.231 12.307 1.00 0.00 C ATOM 7 SD MET A 1 21.031 10.270 13.685 1.00 0.00 S ATOM 8 CE MET A 1 22.806 10.183 13.352 1.00 0.00 C ATOM 0 H1 MET A 1 21.831 7.614 10.734 1.00 0.00 H new ATOM 0 H2 MET A 1 20.868 6.632 9.737 1.00 0.00 H new ATOM 0 H3 MET A 1 20.350 8.198 10.143 1.00 0.00 H new ATOM 0 HA MET A 1 20.673 5.900 11.994 1.00 0.00 H new ATOM 0 HB2 MET A 1 19.236 7.812 13.345 1.00 0.00 H new ATOM 0 HB3 MET A 1 20.954 7.529 13.548 1.00 0.00 H new ATOM 0 HG2 MET A 1 21.257 9.196 11.537 1.00 0.00 H new ATOM 0 HG3 MET A 1 19.595 9.655 11.847 1.00 0.00 H new ATOM 0 HE1 MET A 1 23.352 10.676 14.156 1.00 0.00 H new ATOM 0 HE2 MET A 1 23.114 9.139 13.291 1.00 0.00 H new ATOM 0 HE3 MET A 1 23.024 10.681 12.407 1.00 0.00 H new ATOM 20 N LYS A 2 18.472 5.422 10.755 1.00 0.00 N ATOM 21 CA LYS A 2 17.092 5.140 10.296 1.00 0.00 C ATOM 22 C LYS A 2 16.915 3.671 9.901 1.00 0.00 C ATOM 23 O LYS A 2 17.801 3.061 9.338 1.00 0.00 O ATOM 24 CB LYS A 2 16.914 5.984 9.072 1.00 0.00 C ATOM 25 CG LYS A 2 15.708 6.889 9.245 1.00 0.00 C ATOM 26 CD LYS A 2 16.069 8.284 8.735 1.00 0.00 C ATOM 27 CE LYS A 2 16.970 8.997 9.750 1.00 0.00 C ATOM 28 NZ LYS A 2 16.938 10.464 9.489 1.00 0.00 N ATOM 0 H LYS A 2 19.161 4.696 10.558 1.00 0.00 H new ATOM 0 HA LYS A 2 16.372 5.352 11.087 1.00 0.00 H new ATOM 0 HB2 LYS A 2 17.808 6.583 8.898 1.00 0.00 H new ATOM 0 HB3 LYS A 2 16.781 5.348 8.197 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.856 6.493 8.693 1.00 0.00 H new ATOM 0 HG3 LYS A 2 15.416 6.934 10.294 1.00 0.00 H new ATOM 0 HD2 LYS A 2 16.578 8.208 7.774 1.00 0.00 H new ATOM 0 HD3 LYS A 2 15.162 8.866 8.570 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.631 8.789 10.765 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.991 8.624 9.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.966 10.978 10.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 17.761 10.732 8.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 16.065 10.707 8.979 1.00 0.00 H new ATOM 42 N VAL A 3 15.800 3.093 10.215 1.00 0.00 N ATOM 43 CA VAL A 3 15.581 1.661 9.892 1.00 0.00 C ATOM 44 C VAL A 3 14.081 1.407 9.821 1.00 0.00 C ATOM 45 O VAL A 3 13.579 0.760 8.924 1.00 0.00 O ATOM 46 CB VAL A 3 16.206 0.807 11.005 1.00 0.00 C ATOM 47 CG1 VAL A 3 15.508 -0.556 11.095 1.00 0.00 C ATOM 48 CG2 VAL A 3 17.686 0.587 10.681 1.00 0.00 C ATOM 0 H VAL A 3 15.021 3.553 10.686 1.00 0.00 H new ATOM 0 HA VAL A 3 16.040 1.403 8.937 1.00 0.00 H new ATOM 0 HB VAL A 3 16.092 1.324 11.958 1.00 0.00 H new ATOM 0 HG11 VAL A 3 15.965 -1.147 11.889 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.450 -0.409 11.314 1.00 0.00 H new ATOM 0 HG13 VAL A 3 15.612 -1.082 10.146 1.00 0.00 H new ATOM 0 HG21 VAL A 3 18.144 -0.018 11.463 1.00 0.00 H new ATOM 0 HG22 VAL A 3 17.776 0.072 9.724 1.00 0.00 H new ATOM 0 HG23 VAL A 3 18.193 1.550 10.624 1.00 0.00 H new ATOM 58 N ARG A 4 13.367 1.919 10.787 1.00 0.00 N ATOM 59 CA ARG A 4 11.894 1.721 10.817 1.00 0.00 C ATOM 60 C ARG A 4 11.205 3.034 10.417 1.00 0.00 C ATOM 61 O ARG A 4 11.562 4.099 10.877 1.00 0.00 O ATOM 62 CB ARG A 4 11.489 1.292 12.240 1.00 0.00 C ATOM 63 CG ARG A 4 10.141 1.901 12.633 1.00 0.00 C ATOM 64 CD ARG A 4 9.747 1.409 14.027 1.00 0.00 C ATOM 65 NE ARG A 4 10.865 1.666 14.978 1.00 0.00 N ATOM 66 CZ ARG A 4 11.461 0.667 15.571 1.00 0.00 C ATOM 67 NH1 ARG A 4 10.771 -0.375 15.942 1.00 0.00 N ATOM 68 NH2 ARG A 4 12.746 0.712 15.790 1.00 0.00 N ATOM 0 H ARG A 4 13.745 2.468 11.559 1.00 0.00 H new ATOM 0 HA ARG A 4 11.589 0.946 10.114 1.00 0.00 H new ATOM 0 HB2 ARG A 4 11.430 0.205 12.293 1.00 0.00 H new ATOM 0 HB3 ARG A 4 12.255 1.605 12.950 1.00 0.00 H new ATOM 0 HG2 ARG A 4 10.205 2.989 12.624 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.378 1.621 11.907 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.845 1.920 14.363 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.518 0.344 13.997 1.00 0.00 H new ATOM 0 HE ARG A 4 11.165 2.623 15.166 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.766 -0.409 15.769 1.00 0.00 H new ATOM 0 HH12 ARG A 4 11.236 -1.156 16.405 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.285 1.527 15.498 1.00 0.00 H new ATOM 0 HH22 ARG A 4 13.212 -0.068 16.253 1.00 0.00 H new ATOM 82 N VAL A 5 10.220 2.959 9.564 1.00 0.00 N ATOM 83 CA VAL A 5 9.509 4.196 9.137 1.00 0.00 C ATOM 84 C VAL A 5 8.135 4.254 9.812 1.00 0.00 C ATOM 85 O VAL A 5 7.312 3.379 9.638 1.00 0.00 O ATOM 86 CB VAL A 5 9.340 4.187 7.613 1.00 0.00 C ATOM 87 CG1 VAL A 5 10.641 3.721 6.960 1.00 0.00 C ATOM 88 CG2 VAL A 5 8.210 3.229 7.223 1.00 0.00 C ATOM 0 H VAL A 5 9.877 2.095 9.145 1.00 0.00 H new ATOM 0 HA VAL A 5 10.089 5.071 9.429 1.00 0.00 H new ATOM 0 HB VAL A 5 9.096 5.194 7.273 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.522 3.714 5.877 1.00 0.00 H new ATOM 0 HG12 VAL A 5 11.449 4.401 7.232 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.881 2.715 7.305 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.093 3.226 6.139 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.452 2.223 7.565 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.279 3.556 7.687 1.00 0.00 H new ATOM 98 N ASP A 6 7.884 5.276 10.584 1.00 0.00 N ATOM 99 CA ASP A 6 6.568 5.384 11.269 1.00 0.00 C ATOM 100 C ASP A 6 5.665 6.343 10.488 1.00 0.00 C ATOM 101 O ASP A 6 5.795 7.548 10.580 1.00 0.00 O ATOM 102 CB ASP A 6 6.784 5.916 12.684 1.00 0.00 C ATOM 103 CG ASP A 6 5.580 5.559 13.555 1.00 0.00 C ATOM 104 OD1 ASP A 6 4.512 5.358 13.001 1.00 0.00 O ATOM 105 OD2 ASP A 6 5.746 5.494 14.763 1.00 0.00 O ATOM 0 H ASP A 6 8.534 6.040 10.769 1.00 0.00 H new ATOM 0 HA ASP A 6 6.094 4.404 11.317 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.692 5.489 13.109 1.00 0.00 H new ATOM 0 HB3 ASP A 6 6.921 6.997 12.660 1.00 0.00 H new ATOM 110 N ALA A 7 4.757 5.815 9.715 1.00 0.00 N ATOM 111 CA ALA A 7 3.849 6.683 8.917 1.00 0.00 C ATOM 112 C ALA A 7 2.637 7.086 9.757 1.00 0.00 C ATOM 113 O ALA A 7 2.429 8.245 10.058 1.00 0.00 O ATOM 114 CB ALA A 7 3.367 5.896 7.703 1.00 0.00 C ATOM 0 H ALA A 7 4.605 4.813 9.602 1.00 0.00 H new ATOM 0 HA ALA A 7 4.384 7.580 8.606 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.700 6.519 7.107 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.224 5.600 7.098 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.832 5.006 8.035 1.00 0.00 H new ATOM 120 N ASP A 8 1.835 6.131 10.129 1.00 0.00 N ATOM 121 CA ASP A 8 0.629 6.429 10.942 1.00 0.00 C ATOM 122 C ASP A 8 0.997 7.395 12.061 1.00 0.00 C ATOM 123 O ASP A 8 0.192 8.193 12.500 1.00 0.00 O ATOM 124 CB ASP A 8 0.101 5.131 11.548 1.00 0.00 C ATOM 125 CG ASP A 8 1.280 4.252 11.970 1.00 0.00 C ATOM 126 OD1 ASP A 8 1.779 3.521 11.130 1.00 0.00 O ATOM 127 OD2 ASP A 8 1.665 4.326 13.125 1.00 0.00 O ATOM 0 H ASP A 8 1.966 5.145 9.901 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.137 6.880 10.311 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.531 5.349 12.409 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.519 4.604 10.823 1.00 0.00 H new ATOM 132 N ALA A 9 2.206 7.325 12.528 1.00 0.00 N ATOM 133 CA ALA A 9 2.632 8.232 13.623 1.00 0.00 C ATOM 134 C ALA A 9 2.942 9.616 13.050 1.00 0.00 C ATOM 135 O ALA A 9 2.495 10.623 13.563 1.00 0.00 O ATOM 136 CB ALA A 9 3.880 7.658 14.285 1.00 0.00 C ATOM 0 H ALA A 9 2.921 6.677 12.198 1.00 0.00 H new ATOM 0 HA ALA A 9 1.834 8.322 14.360 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.200 8.318 15.091 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.656 6.672 14.691 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.677 7.573 13.547 1.00 0.00 H new ATOM 142 N CYS A 10 3.705 9.673 11.991 1.00 0.00 N ATOM 143 CA CYS A 10 4.045 10.992 11.384 1.00 0.00 C ATOM 144 C CYS A 10 2.797 11.874 11.349 1.00 0.00 C ATOM 145 O CYS A 10 1.685 11.387 11.286 1.00 0.00 O ATOM 146 CB CYS A 10 4.564 10.783 9.963 1.00 0.00 C ATOM 147 SG CYS A 10 4.712 12.387 9.141 1.00 0.00 S ATOM 0 H CYS A 10 4.107 8.863 11.520 1.00 0.00 H new ATOM 0 HA CYS A 10 4.816 11.478 11.982 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.532 10.283 9.987 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.885 10.137 9.406 1.00 0.00 H new ATOM 0 HG CYS A 10 5.879 12.479 8.576 1.00 0.00 H new ATOM 152 N ILE A 11 2.965 13.170 11.395 1.00 0.00 N ATOM 153 CA ILE A 11 1.771 14.065 11.370 1.00 0.00 C ATOM 154 C ILE A 11 2.042 15.284 10.484 1.00 0.00 C ATOM 155 O ILE A 11 1.629 16.383 10.798 1.00 0.00 O ATOM 156 CB ILE A 11 1.458 14.539 12.792 1.00 0.00 C ATOM 157 CG1 ILE A 11 1.277 13.329 13.711 1.00 0.00 C ATOM 158 CG2 ILE A 11 0.172 15.366 12.782 1.00 0.00 C ATOM 159 CD1 ILE A 11 2.308 13.386 14.840 1.00 0.00 C ATOM 0 H ILE A 11 3.867 13.643 11.448 1.00 0.00 H new ATOM 0 HA ILE A 11 0.924 13.510 10.968 1.00 0.00 H new ATOM 0 HB ILE A 11 2.283 15.150 13.158 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.269 13.321 14.125 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.395 12.406 13.143 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.051 15.704 13.794 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.301 16.231 12.131 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.651 14.754 12.414 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.179 12.524 15.495 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.312 13.373 14.417 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.168 14.302 15.414 1.00 0.00 H new ATOM 171 N GLY A 12 2.722 15.097 9.379 1.00 0.00 N ATOM 172 CA GLY A 12 3.021 16.245 8.466 1.00 0.00 C ATOM 173 C GLY A 12 3.303 17.494 9.299 1.00 0.00 C ATOM 174 O GLY A 12 2.684 18.524 9.124 1.00 0.00 O ATOM 0 H GLY A 12 3.084 14.195 9.069 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.881 16.011 7.839 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.178 16.422 7.798 1.00 0.00 H new ATOM 178 N CYS A 13 4.217 17.402 10.224 1.00 0.00 N ATOM 179 CA CYS A 13 4.517 18.573 11.088 1.00 0.00 C ATOM 180 C CYS A 13 5.496 19.522 10.384 1.00 0.00 C ATOM 181 O CYS A 13 5.338 20.726 10.429 1.00 0.00 O ATOM 182 CB CYS A 13 5.094 18.073 12.421 1.00 0.00 C ATOM 183 SG CYS A 13 6.863 17.718 12.260 1.00 0.00 S ATOM 0 H CYS A 13 4.768 16.566 10.418 1.00 0.00 H new ATOM 0 HA CYS A 13 3.601 19.132 11.283 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.938 18.824 13.195 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.565 17.174 12.738 1.00 0.00 H new ATOM 0 HG CYS A 13 7.327 17.300 13.400 1.00 0.00 H new ATOM 188 N GLY A 14 6.501 19.000 9.738 1.00 0.00 N ATOM 189 CA GLY A 14 7.473 19.886 9.042 1.00 0.00 C ATOM 190 C GLY A 14 8.776 19.918 9.832 1.00 0.00 C ATOM 191 O GLY A 14 9.347 20.963 10.070 1.00 0.00 O ATOM 0 H GLY A 14 6.691 18.001 9.662 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.656 19.522 8.031 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.065 20.892 8.950 1.00 0.00 H new ATOM 195 N VAL A 15 9.245 18.776 10.245 1.00 0.00 N ATOM 196 CA VAL A 15 10.510 18.729 11.024 1.00 0.00 C ATOM 197 C VAL A 15 11.604 18.037 10.188 1.00 0.00 C ATOM 198 O VAL A 15 12.762 18.054 10.542 1.00 0.00 O ATOM 199 CB VAL A 15 10.253 17.991 12.351 1.00 0.00 C ATOM 200 CG1 VAL A 15 11.438 17.095 12.724 1.00 0.00 C ATOM 201 CG2 VAL A 15 10.044 19.025 13.460 1.00 0.00 C ATOM 0 H VAL A 15 8.806 17.871 10.076 1.00 0.00 H new ATOM 0 HA VAL A 15 10.856 19.737 11.254 1.00 0.00 H new ATOM 0 HB VAL A 15 9.369 17.364 12.234 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.228 16.587 13.665 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.596 16.355 11.939 1.00 0.00 H new ATOM 0 HG13 VAL A 15 12.335 17.705 12.833 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.861 18.513 14.405 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.935 19.647 13.551 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.187 19.653 13.215 1.00 0.00 H new ATOM 211 N CYS A 16 11.245 17.422 9.085 1.00 0.00 N ATOM 212 CA CYS A 16 12.273 16.726 8.243 1.00 0.00 C ATOM 213 C CYS A 16 12.571 17.528 6.969 1.00 0.00 C ATOM 214 O CYS A 16 13.722 17.727 6.602 1.00 0.00 O ATOM 215 CB CYS A 16 11.759 15.334 7.844 1.00 0.00 C ATOM 216 SG CYS A 16 10.057 15.439 7.238 1.00 0.00 S ATOM 0 H CYS A 16 10.289 17.372 8.732 1.00 0.00 H new ATOM 0 HA CYS A 16 13.188 16.637 8.829 1.00 0.00 H new ATOM 0 HB2 CYS A 16 12.401 14.910 7.072 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.806 14.663 8.701 1.00 0.00 H new ATOM 0 HG CYS A 16 9.641 14.253 6.904 1.00 0.00 H new ATOM 221 N GLU A 17 11.549 17.973 6.281 1.00 0.00 N ATOM 222 CA GLU A 17 11.772 18.743 5.024 1.00 0.00 C ATOM 223 C GLU A 17 12.832 19.816 5.270 1.00 0.00 C ATOM 224 O GLU A 17 13.759 19.974 4.502 1.00 0.00 O ATOM 225 CB GLU A 17 10.460 19.400 4.583 1.00 0.00 C ATOM 226 CG GLU A 17 10.087 20.517 5.560 1.00 0.00 C ATOM 227 CD GLU A 17 8.717 21.089 5.184 1.00 0.00 C ATOM 228 OE1 GLU A 17 7.723 20.495 5.568 1.00 0.00 O ATOM 229 OE2 GLU A 17 8.687 22.112 4.520 1.00 0.00 O ATOM 0 H GLU A 17 10.571 17.835 6.537 1.00 0.00 H new ATOM 0 HA GLU A 17 12.114 18.069 4.239 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.565 19.805 3.576 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.664 18.656 4.546 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.064 20.131 6.579 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.841 21.304 5.534 1.00 0.00 H new ATOM 236 N ASN A 18 12.707 20.548 6.341 1.00 0.00 N ATOM 237 CA ASN A 18 13.713 21.601 6.638 1.00 0.00 C ATOM 238 C ASN A 18 15.043 20.930 6.982 1.00 0.00 C ATOM 239 O ASN A 18 16.094 21.358 6.547 1.00 0.00 O ATOM 240 CB ASN A 18 13.235 22.441 7.823 1.00 0.00 C ATOM 241 CG ASN A 18 12.821 21.516 8.965 1.00 0.00 C ATOM 242 OD1 ASN A 18 11.608 21.036 8.994 1.00 0.00 O flip ATOM 243 ND2 ASN A 18 13.610 21.225 9.841 1.00 0.00 N flip ATOM 0 H ASN A 18 11.952 20.462 7.022 1.00 0.00 H new ATOM 0 HA ASN A 18 13.843 22.249 5.771 1.00 0.00 H new ATOM 0 HB2 ASN A 18 14.029 23.111 8.152 1.00 0.00 H new ATOM 0 HB3 ASN A 18 12.394 23.067 7.524 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.558 21.600 9.818 1.00 0.00 H new ATOM 0 HD22 ASN A 18 13.324 20.605 10.599 1.00 0.00 H new ATOM 250 N LEU A 19 15.007 19.870 7.747 1.00 0.00 N ATOM 251 CA LEU A 19 16.265 19.166 8.097 1.00 0.00 C ATOM 252 C LEU A 19 17.115 18.977 6.848 1.00 0.00 C ATOM 253 O LEU A 19 18.040 19.719 6.584 1.00 0.00 O ATOM 254 CB LEU A 19 15.947 17.792 8.646 1.00 0.00 C ATOM 255 CG LEU A 19 15.810 17.810 10.165 1.00 0.00 C ATOM 256 CD1 LEU A 19 16.071 16.404 10.667 1.00 0.00 C ATOM 257 CD2 LEU A 19 16.833 18.743 10.815 1.00 0.00 C ATOM 0 H LEU A 19 14.158 19.465 8.142 1.00 0.00 H new ATOM 0 HA LEU A 19 16.799 19.761 8.838 1.00 0.00 H new ATOM 0 HB2 LEU A 19 15.021 17.428 8.201 1.00 0.00 H new ATOM 0 HB3 LEU A 19 16.734 17.094 8.360 1.00 0.00 H new ATOM 0 HG LEU A 19 14.811 18.163 10.422 1.00 0.00 H new ATOM 0 HD11 LEU A 19 15.980 16.383 11.753 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.344 15.720 10.229 1.00 0.00 H new ATOM 0 HD13 LEU A 19 17.077 16.096 10.381 1.00 0.00 H new ATOM 0 HD21 LEU A 19 16.703 18.728 11.897 1.00 0.00 H new ATOM 0 HD22 LEU A 19 17.840 18.409 10.566 1.00 0.00 H new ATOM 0 HD23 LEU A 19 16.686 19.758 10.446 1.00 0.00 H new ATOM 269 N CYS A 20 16.820 17.953 6.096 1.00 0.00 N ATOM 270 CA CYS A 20 17.602 17.656 4.894 1.00 0.00 C ATOM 271 C CYS A 20 16.713 16.870 3.904 1.00 0.00 C ATOM 272 O CYS A 20 15.935 16.023 4.298 1.00 0.00 O ATOM 273 CB CYS A 20 18.808 16.808 5.298 1.00 0.00 C ATOM 274 SG CYS A 20 20.333 17.777 5.179 1.00 0.00 S ATOM 0 H CYS A 20 16.053 17.306 6.279 1.00 0.00 H new ATOM 0 HA CYS A 20 17.944 18.575 4.419 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.680 16.445 6.318 1.00 0.00 H new ATOM 0 HB3 CYS A 20 18.876 15.931 4.654 1.00 0.00 H new ATOM 279 N PRO A 21 16.873 17.177 2.657 1.00 0.00 N ATOM 280 CA PRO A 21 16.138 16.535 1.540 1.00 0.00 C ATOM 281 C PRO A 21 16.604 15.090 1.316 1.00 0.00 C ATOM 282 O PRO A 21 15.961 14.321 0.628 1.00 0.00 O ATOM 283 CB PRO A 21 16.539 17.389 0.335 1.00 0.00 C ATOM 284 CG PRO A 21 17.877 18.054 0.734 1.00 0.00 C ATOM 285 CD PRO A 21 17.818 18.204 2.244 1.00 0.00 C ATOM 0 HA PRO A 21 15.065 16.485 1.722 1.00 0.00 H new ATOM 0 HB2 PRO A 21 16.655 16.777 -0.560 1.00 0.00 H new ATOM 0 HB3 PRO A 21 15.778 18.138 0.113 1.00 0.00 H new ATOM 0 HG2 PRO A 21 18.726 17.440 0.433 1.00 0.00 H new ATOM 0 HG3 PRO A 21 17.995 19.022 0.247 1.00 0.00 H new ATOM 0 HD2 PRO A 21 18.797 18.054 2.700 1.00 0.00 H new ATOM 0 HD3 PRO A 21 17.480 19.199 2.535 1.00 0.00 H new ATOM 293 N ASP A 22 17.728 14.727 1.861 1.00 0.00 N ATOM 294 CA ASP A 22 18.257 13.349 1.650 1.00 0.00 C ATOM 295 C ASP A 22 17.336 12.305 2.261 1.00 0.00 C ATOM 296 O ASP A 22 16.880 11.397 1.597 1.00 0.00 O ATOM 297 CB ASP A 22 19.636 13.240 2.293 1.00 0.00 C ATOM 298 CG ASP A 22 20.580 12.487 1.353 1.00 0.00 C ATOM 299 OD1 ASP A 22 20.103 11.629 0.628 1.00 0.00 O ATOM 300 OD2 ASP A 22 21.764 12.779 1.375 1.00 0.00 O ATOM 0 H ASP A 22 18.308 15.327 2.447 1.00 0.00 H new ATOM 0 HA ASP A 22 18.320 13.164 0.578 1.00 0.00 H new ATOM 0 HB2 ASP A 22 20.031 14.234 2.502 1.00 0.00 H new ATOM 0 HB3 ASP A 22 19.564 12.718 3.247 1.00 0.00 H new ATOM 305 N VAL A 23 17.108 12.397 3.524 1.00 0.00 N ATOM 306 CA VAL A 23 16.271 11.382 4.204 1.00 0.00 C ATOM 307 C VAL A 23 15.116 12.040 4.931 1.00 0.00 C ATOM 308 O VAL A 23 14.132 11.408 5.261 1.00 0.00 O ATOM 309 CB VAL A 23 17.180 10.700 5.192 1.00 0.00 C ATOM 310 CG1 VAL A 23 17.771 11.756 6.092 1.00 0.00 C ATOM 311 CG2 VAL A 23 16.431 9.658 6.027 1.00 0.00 C ATOM 0 H VAL A 23 17.467 13.138 4.127 1.00 0.00 H new ATOM 0 HA VAL A 23 15.842 10.679 3.490 1.00 0.00 H new ATOM 0 HB VAL A 23 17.964 10.172 4.649 1.00 0.00 H new ATOM 0 HG11 VAL A 23 18.434 11.286 6.818 1.00 0.00 H new ATOM 0 HG12 VAL A 23 18.336 12.470 5.493 1.00 0.00 H new ATOM 0 HG13 VAL A 23 16.970 12.277 6.617 1.00 0.00 H new ATOM 0 HG21 VAL A 23 17.122 9.188 6.728 1.00 0.00 H new ATOM 0 HG22 VAL A 23 15.628 10.144 6.580 1.00 0.00 H new ATOM 0 HG23 VAL A 23 16.010 8.898 5.368 1.00 0.00 H new ATOM 321 N PHE A 24 15.223 13.299 5.190 1.00 0.00 N ATOM 322 CA PHE A 24 14.127 13.984 5.904 1.00 0.00 C ATOM 323 C PHE A 24 13.255 14.743 4.900 1.00 0.00 C ATOM 324 O PHE A 24 13.047 15.934 5.021 1.00 0.00 O ATOM 325 CB PHE A 24 14.712 14.962 6.923 1.00 0.00 C ATOM 326 CG PHE A 24 16.057 14.477 7.410 1.00 0.00 C ATOM 327 CD1 PHE A 24 17.217 14.767 6.684 1.00 0.00 C ATOM 328 CD2 PHE A 24 16.159 13.768 8.617 1.00 0.00 C ATOM 329 CE1 PHE A 24 18.443 14.357 7.151 1.00 0.00 C ATOM 330 CE2 PHE A 24 17.395 13.371 9.076 1.00 0.00 C ATOM 331 CZ PHE A 24 18.536 13.671 8.340 1.00 0.00 C ATOM 0 H PHE A 24 16.019 13.885 4.940 1.00 0.00 H new ATOM 0 HA PHE A 24 13.516 13.246 6.424 1.00 0.00 H new ATOM 0 HB2 PHE A 24 14.816 15.948 6.471 1.00 0.00 H new ATOM 0 HB3 PHE A 24 14.030 15.069 7.767 1.00 0.00 H new ATOM 0 HD1 PHE A 24 17.149 15.314 5.755 1.00 0.00 H new ATOM 0 HD2 PHE A 24 15.270 13.534 9.184 1.00 0.00 H new ATOM 0 HE1 PHE A 24 19.336 14.574 6.583 1.00 0.00 H new ATOM 0 HE2 PHE A 24 17.478 12.828 10.006 1.00 0.00 H new ATOM 0 HZ PHE A 24 19.504 13.363 8.705 1.00 0.00 H new ATOM 341 N GLN A 25 12.741 14.066 3.909 1.00 0.00 N ATOM 342 CA GLN A 25 11.884 14.755 2.904 1.00 0.00 C ATOM 343 C GLN A 25 10.854 13.773 2.338 1.00 0.00 C ATOM 344 O GLN A 25 11.171 12.922 1.530 1.00 0.00 O ATOM 345 CB GLN A 25 12.763 15.280 1.770 1.00 0.00 C ATOM 346 CG GLN A 25 12.762 16.810 1.791 1.00 0.00 C ATOM 347 CD GLN A 25 13.223 17.340 0.433 1.00 0.00 C ATOM 348 OE1 GLN A 25 13.540 16.574 -0.456 1.00 0.00 O ATOM 349 NE2 GLN A 25 13.275 18.629 0.232 1.00 0.00 N ATOM 0 H GLN A 25 12.878 13.067 3.753 1.00 0.00 H new ATOM 0 HA GLN A 25 11.362 15.585 3.381 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.780 14.905 1.880 1.00 0.00 H new ATOM 0 HB3 GLN A 25 12.392 14.918 0.811 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.762 17.180 2.017 1.00 0.00 H new ATOM 0 HG3 GLN A 25 13.422 17.174 2.578 1.00 0.00 H new ATOM 0 HE21 GLN A 25 13.009 19.273 0.977 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.581 18.992 -0.670 1.00 0.00 H new ATOM 415 N LYS A 31 1.398 11.351 3.613 1.00 0.00 N ATOM 416 CA LYS A 31 2.150 10.747 4.749 1.00 0.00 C ATOM 417 C LYS A 31 3.610 11.203 4.690 1.00 0.00 C ATOM 418 O LYS A 31 4.165 11.397 3.626 1.00 0.00 O ATOM 419 CB LYS A 31 2.083 9.221 4.646 1.00 0.00 C ATOM 420 CG LYS A 31 3.113 8.594 5.588 1.00 0.00 C ATOM 421 CD LYS A 31 4.282 8.045 4.768 1.00 0.00 C ATOM 422 CE LYS A 31 3.750 7.086 3.702 1.00 0.00 C ATOM 423 NZ LYS A 31 4.550 5.829 3.721 1.00 0.00 N ATOM 0 HA LYS A 31 1.709 11.066 5.693 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.082 8.873 4.903 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.276 8.907 3.620 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.471 9.337 6.300 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.653 7.794 6.167 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.826 8.864 4.297 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.986 7.527 5.420 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.699 6.864 3.889 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.807 7.551 2.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.063 5.099 3.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.489 6.009 3.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.657 5.500 4.702 1.00 0.00 H new ATOM 437 N ALA A 32 4.237 11.377 5.821 1.00 0.00 N ATOM 438 CA ALA A 32 5.660 11.823 5.820 1.00 0.00 C ATOM 439 C ALA A 32 6.519 10.819 6.592 1.00 0.00 C ATOM 440 O ALA A 32 6.545 10.813 7.808 1.00 0.00 O ATOM 441 CB ALA A 32 5.765 13.199 6.481 1.00 0.00 C ATOM 0 H ALA A 32 3.827 11.230 6.744 1.00 0.00 H new ATOM 0 HA ALA A 32 6.016 11.884 4.792 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.805 13.525 6.480 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.160 13.916 5.926 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.405 13.138 7.508 1.00 0.00 H new ATOM 447 N LYS A 33 7.229 9.974 5.894 1.00 0.00 N ATOM 448 CA LYS A 33 8.095 8.974 6.581 1.00 0.00 C ATOM 449 C LYS A 33 9.541 9.164 6.117 1.00 0.00 C ATOM 450 O LYS A 33 9.860 10.120 5.437 1.00 0.00 O ATOM 451 CB LYS A 33 7.627 7.561 6.225 1.00 0.00 C ATOM 452 CG LYS A 33 7.817 7.322 4.726 1.00 0.00 C ATOM 453 CD LYS A 33 8.405 5.927 4.501 1.00 0.00 C ATOM 454 CE LYS A 33 9.096 5.876 3.137 1.00 0.00 C ATOM 455 NZ LYS A 33 8.139 5.364 2.115 1.00 0.00 N ATOM 0 H LYS A 33 7.246 9.933 4.875 1.00 0.00 H new ATOM 0 HA LYS A 33 8.032 9.113 7.660 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.193 6.825 6.796 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.578 7.435 6.494 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.862 7.413 4.209 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.480 8.079 4.308 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.118 5.690 5.290 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.616 5.177 4.549 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.446 6.870 2.857 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.973 5.231 3.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.608 5.329 1.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.825 4.409 2.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.315 5.997 2.063 1.00 0.00 H new ATOM 469 N VAL A 34 10.419 8.265 6.470 1.00 0.00 N ATOM 470 CA VAL A 34 11.835 8.410 6.032 1.00 0.00 C ATOM 471 C VAL A 34 11.954 8.064 4.552 1.00 0.00 C ATOM 472 O VAL A 34 11.321 7.150 4.062 1.00 0.00 O ATOM 473 CB VAL A 34 12.737 7.471 6.824 1.00 0.00 C ATOM 474 CG1 VAL A 34 12.475 6.035 6.412 1.00 0.00 C ATOM 475 CG2 VAL A 34 14.180 7.797 6.496 1.00 0.00 C ATOM 0 H VAL A 34 10.219 7.442 7.039 1.00 0.00 H new ATOM 0 HA VAL A 34 12.143 9.441 6.204 1.00 0.00 H new ATOM 0 HB VAL A 34 12.539 7.593 7.889 1.00 0.00 H new ATOM 0 HG11 VAL A 34 13.123 5.369 6.982 1.00 0.00 H new ATOM 0 HG12 VAL A 34 11.433 5.784 6.610 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.681 5.918 5.348 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.839 7.133 7.055 1.00 0.00 H new ATOM 0 HG22 VAL A 34 14.350 7.662 5.428 1.00 0.00 H new ATOM 0 HG23 VAL A 34 14.390 8.831 6.769 1.00 0.00 H new ATOM 485 N LEU A 35 12.772 8.781 3.843 1.00 0.00 N ATOM 486 CA LEU A 35 12.964 8.514 2.415 1.00 0.00 C ATOM 487 C LEU A 35 14.290 7.781 2.288 1.00 0.00 C ATOM 488 O LEU A 35 14.476 6.902 1.469 1.00 0.00 O ATOM 489 CB LEU A 35 12.993 9.882 1.747 1.00 0.00 C ATOM 490 CG LEU A 35 14.395 10.253 1.302 1.00 0.00 C ATOM 491 CD1 LEU A 35 14.781 9.422 0.083 1.00 0.00 C ATOM 492 CD2 LEU A 35 14.423 11.742 0.967 1.00 0.00 C ATOM 0 H LEU A 35 13.324 9.556 4.210 1.00 0.00 H new ATOM 0 HA LEU A 35 12.188 7.903 1.953 1.00 0.00 H new ATOM 0 HB2 LEU A 35 12.325 9.882 0.886 1.00 0.00 H new ATOM 0 HB3 LEU A 35 12.619 10.635 2.441 1.00 0.00 H new ATOM 0 HG LEU A 35 15.111 10.049 2.098 1.00 0.00 H new ATOM 0 HD11 LEU A 35 15.788 9.690 -0.236 1.00 0.00 H new ATOM 0 HD12 LEU A 35 14.751 8.363 0.340 1.00 0.00 H new ATOM 0 HD13 LEU A 35 14.080 9.618 -0.728 1.00 0.00 H new ATOM 0 HD21 LEU A 35 15.426 12.024 0.645 1.00 0.00 H new ATOM 0 HD22 LEU A 35 13.713 11.948 0.166 1.00 0.00 H new ATOM 0 HD23 LEU A 35 14.150 12.319 1.851 1.00 0.00 H new ATOM 504 N GLN A 36 15.209 8.160 3.124 1.00 0.00 N ATOM 505 CA GLN A 36 16.554 7.515 3.108 1.00 0.00 C ATOM 506 C GLN A 36 16.697 6.596 4.328 1.00 0.00 C ATOM 507 O GLN A 36 16.259 6.928 5.405 1.00 0.00 O ATOM 508 CB GLN A 36 17.653 8.577 3.150 1.00 0.00 C ATOM 509 CG GLN A 36 18.588 8.392 1.963 1.00 0.00 C ATOM 510 CD GLN A 36 20.003 8.099 2.468 1.00 0.00 C ATOM 511 OE1 GLN A 36 20.383 6.954 2.616 1.00 0.00 O ATOM 512 NE2 GLN A 36 20.803 9.094 2.740 1.00 0.00 N ATOM 0 H GLN A 36 15.090 8.893 3.823 1.00 0.00 H new ATOM 0 HA GLN A 36 16.653 6.934 2.191 1.00 0.00 H new ATOM 0 HB2 GLN A 36 17.211 9.573 3.126 1.00 0.00 H new ATOM 0 HB3 GLN A 36 18.213 8.499 4.082 1.00 0.00 H new ATOM 0 HG2 GLN A 36 18.238 7.573 1.335 1.00 0.00 H new ATOM 0 HG3 GLN A 36 18.590 9.290 1.345 1.00 0.00 H new ATOM 0 HE21 GLN A 36 20.483 10.054 2.615 1.00 0.00 H new ATOM 0 HE22 GLN A 36 21.748 8.911 3.077 1.00 0.00 H new ATOM 521 N PRO A 37 17.308 5.464 4.117 1.00 0.00 N ATOM 522 CA PRO A 37 17.524 4.460 5.172 1.00 0.00 C ATOM 523 C PRO A 37 18.722 4.824 6.037 1.00 0.00 C ATOM 524 O PRO A 37 18.585 5.287 7.152 1.00 0.00 O ATOM 525 CB PRO A 37 17.822 3.182 4.389 1.00 0.00 C ATOM 526 CG PRO A 37 18.329 3.634 2.997 1.00 0.00 C ATOM 527 CD PRO A 37 17.845 5.084 2.805 1.00 0.00 C ATOM 0 HA PRO A 37 16.672 4.373 5.846 1.00 0.00 H new ATOM 0 HB2 PRO A 37 18.573 2.579 4.900 1.00 0.00 H new ATOM 0 HB3 PRO A 37 16.928 2.565 4.296 1.00 0.00 H new ATOM 0 HG2 PRO A 37 19.416 3.578 2.943 1.00 0.00 H new ATOM 0 HG3 PRO A 37 17.937 2.987 2.212 1.00 0.00 H new ATOM 0 HD2 PRO A 37 18.662 5.740 2.505 1.00 0.00 H new ATOM 0 HD3 PRO A 37 17.082 5.149 2.029 1.00 0.00 H new ATOM 535 N GLU A 38 19.897 4.616 5.529 1.00 0.00 N ATOM 536 CA GLU A 38 21.108 4.944 6.317 1.00 0.00 C ATOM 537 C GLU A 38 21.503 6.396 6.066 1.00 0.00 C ATOM 538 O GLU A 38 22.634 6.690 5.735 1.00 0.00 O ATOM 539 CB GLU A 38 22.259 4.021 5.909 1.00 0.00 C ATOM 540 CG GLU A 38 22.078 2.655 6.574 1.00 0.00 C ATOM 541 CD GLU A 38 22.671 1.567 5.676 1.00 0.00 C ATOM 542 OE1 GLU A 38 22.739 1.787 4.478 1.00 0.00 O ATOM 543 OE2 GLU A 38 23.048 0.533 6.202 1.00 0.00 O ATOM 0 H GLU A 38 20.072 4.232 4.600 1.00 0.00 H new ATOM 0 HA GLU A 38 20.895 4.804 7.377 1.00 0.00 H new ATOM 0 HB2 GLU A 38 22.283 3.909 4.825 1.00 0.00 H new ATOM 0 HB3 GLU A 38 23.212 4.458 6.205 1.00 0.00 H new ATOM 0 HG2 GLU A 38 22.568 2.645 7.548 1.00 0.00 H new ATOM 0 HG3 GLU A 38 21.020 2.461 6.748 1.00 0.00 H new ATOM 550 N THR A 39 20.596 7.319 6.260 1.00 0.00 N ATOM 551 CA THR A 39 20.974 8.750 6.068 1.00 0.00 C ATOM 552 C THR A 39 22.143 9.071 6.994 1.00 0.00 C ATOM 553 O THR A 39 21.972 9.334 8.168 1.00 0.00 O ATOM 554 CB THR A 39 19.798 9.652 6.408 1.00 0.00 C ATOM 555 OG1 THR A 39 20.169 10.998 6.180 1.00 0.00 O ATOM 556 CG2 THR A 39 19.413 9.462 7.871 1.00 0.00 C ATOM 0 H THR A 39 19.629 7.149 6.537 1.00 0.00 H new ATOM 0 HA THR A 39 21.256 8.918 5.029 1.00 0.00 H new ATOM 0 HB THR A 39 18.944 9.397 5.781 1.00 0.00 H new ATOM 0 HG1 THR A 39 20.276 11.149 5.218 1.00 0.00 H new ATOM 0 HG21 THR A 39 18.570 10.109 8.112 1.00 0.00 H new ATOM 0 HG22 THR A 39 19.133 8.423 8.041 1.00 0.00 H new ATOM 0 HG23 THR A 39 20.261 9.718 8.507 1.00 0.00 H new ATOM 564 N ASP A 40 23.335 9.053 6.470 1.00 0.00 N ATOM 565 CA ASP A 40 24.521 9.359 7.308 1.00 0.00 C ATOM 566 C ASP A 40 24.795 10.860 7.273 1.00 0.00 C ATOM 567 O ASP A 40 25.746 11.338 7.859 1.00 0.00 O ATOM 568 CB ASP A 40 25.729 8.605 6.776 1.00 0.00 C ATOM 569 CG ASP A 40 26.347 7.768 7.897 1.00 0.00 C ATOM 570 OD1 ASP A 40 25.608 7.354 8.775 1.00 0.00 O ATOM 571 OD2 ASP A 40 27.547 7.556 7.859 1.00 0.00 O ATOM 0 H ASP A 40 23.538 8.839 5.494 1.00 0.00 H new ATOM 0 HA ASP A 40 24.329 9.051 8.336 1.00 0.00 H new ATOM 0 HB2 ASP A 40 25.432 7.960 5.949 1.00 0.00 H new ATOM 0 HB3 ASP A 40 26.465 9.307 6.385 1.00 0.00 H new ATOM 576 N LEU A 41 23.973 11.614 6.592 1.00 0.00 N ATOM 577 CA LEU A 41 24.210 13.080 6.539 1.00 0.00 C ATOM 578 C LEU A 41 24.243 13.630 7.966 1.00 0.00 C ATOM 579 O LEU A 41 23.832 12.964 8.896 1.00 0.00 O ATOM 580 CB LEU A 41 23.115 13.789 5.717 1.00 0.00 C ATOM 581 CG LEU A 41 21.744 13.133 5.887 1.00 0.00 C ATOM 582 CD1 LEU A 41 21.253 13.240 7.322 1.00 0.00 C ATOM 583 CD2 LEU A 41 20.742 13.846 4.988 1.00 0.00 C ATOM 0 H LEU A 41 23.158 11.280 6.077 1.00 0.00 H new ATOM 0 HA LEU A 41 25.165 13.268 6.049 1.00 0.00 H new ATOM 0 HB2 LEU A 41 23.055 14.834 6.021 1.00 0.00 H new ATOM 0 HB3 LEU A 41 23.392 13.779 4.663 1.00 0.00 H new ATOM 0 HG LEU A 41 21.836 12.079 5.623 1.00 0.00 H new ATOM 0 HD11 LEU A 41 20.276 12.764 7.409 1.00 0.00 H new ATOM 0 HD12 LEU A 41 21.959 12.742 7.986 1.00 0.00 H new ATOM 0 HD13 LEU A 41 21.171 14.290 7.601 1.00 0.00 H new ATOM 0 HD21 LEU A 41 19.760 13.386 5.101 1.00 0.00 H new ATOM 0 HD22 LEU A 41 20.685 14.898 5.269 1.00 0.00 H new ATOM 0 HD23 LEU A 41 21.063 13.765 3.949 1.00 0.00 H new ATOM 595 N PRO A 42 24.743 14.824 8.100 1.00 0.00 N ATOM 596 CA PRO A 42 24.848 15.488 9.406 1.00 0.00 C ATOM 597 C PRO A 42 23.500 16.093 9.794 1.00 0.00 C ATOM 598 O PRO A 42 23.383 16.773 10.795 1.00 0.00 O ATOM 599 CB PRO A 42 25.875 16.595 9.163 1.00 0.00 C ATOM 600 CG PRO A 42 25.856 16.872 7.641 1.00 0.00 C ATOM 601 CD PRO A 42 25.262 15.622 6.972 1.00 0.00 C ATOM 0 HA PRO A 42 25.134 14.811 10.211 1.00 0.00 H new ATOM 0 HB2 PRO A 42 25.620 17.493 9.726 1.00 0.00 H new ATOM 0 HB3 PRO A 42 26.867 16.285 9.490 1.00 0.00 H new ATOM 0 HG2 PRO A 42 25.256 17.754 7.416 1.00 0.00 H new ATOM 0 HG3 PRO A 42 26.862 17.068 7.271 1.00 0.00 H new ATOM 0 HD2 PRO A 42 24.470 15.883 6.270 1.00 0.00 H new ATOM 0 HD3 PRO A 42 26.018 15.073 6.410 1.00 0.00 H new ATOM 609 N CYS A 43 22.480 15.874 9.005 1.00 0.00 N ATOM 610 CA CYS A 43 21.156 16.472 9.349 1.00 0.00 C ATOM 611 C CYS A 43 20.290 15.475 10.132 1.00 0.00 C ATOM 612 O CYS A 43 19.281 15.846 10.701 1.00 0.00 O ATOM 613 CB CYS A 43 20.400 16.906 8.087 1.00 0.00 C ATOM 614 SG CYS A 43 21.507 17.031 6.654 1.00 0.00 S ATOM 0 H CYS A 43 22.504 15.316 8.151 1.00 0.00 H new ATOM 0 HA CYS A 43 21.350 17.347 9.969 1.00 0.00 H new ATOM 0 HB2 CYS A 43 19.607 16.190 7.873 1.00 0.00 H new ATOM 0 HB3 CYS A 43 19.921 17.869 8.262 1.00 0.00 H new ATOM 619 N ALA A 44 20.643 14.215 10.163 1.00 0.00 N ATOM 620 CA ALA A 44 19.788 13.246 10.902 1.00 0.00 C ATOM 621 C ALA A 44 20.279 13.104 12.334 1.00 0.00 C ATOM 622 O ALA A 44 19.600 12.558 13.182 1.00 0.00 O ATOM 623 CB ALA A 44 19.788 11.901 10.174 1.00 0.00 C ATOM 0 H ALA A 44 21.472 13.823 9.716 1.00 0.00 H new ATOM 0 HA ALA A 44 18.763 13.614 10.937 1.00 0.00 H new ATOM 0 HB1 ALA A 44 19.161 11.193 10.717 1.00 0.00 H new ATOM 0 HB2 ALA A 44 19.396 12.033 9.166 1.00 0.00 H new ATOM 0 HB3 ALA A 44 20.807 11.517 10.120 1.00 0.00 H new ATOM 629 N LYS A 45 21.425 13.638 12.629 1.00 0.00 N ATOM 630 CA LYS A 45 21.920 13.591 14.006 1.00 0.00 C ATOM 631 C LYS A 45 20.920 14.357 14.839 1.00 0.00 C ATOM 632 O LYS A 45 20.463 13.928 15.879 1.00 0.00 O ATOM 633 CB LYS A 45 23.244 14.316 14.039 1.00 0.00 C ATOM 634 CG LYS A 45 24.243 13.551 14.907 1.00 0.00 C ATOM 635 CD LYS A 45 25.112 14.545 15.682 1.00 0.00 C ATOM 636 CE LYS A 45 25.890 13.801 16.769 1.00 0.00 C ATOM 637 NZ LYS A 45 27.326 14.195 16.707 1.00 0.00 N ATOM 0 H LYS A 45 22.038 14.107 11.962 1.00 0.00 H new ATOM 0 HA LYS A 45 22.043 12.572 14.373 1.00 0.00 H new ATOM 0 HB2 LYS A 45 23.635 14.420 13.027 1.00 0.00 H new ATOM 0 HB3 LYS A 45 23.106 15.323 14.432 1.00 0.00 H new ATOM 0 HG2 LYS A 45 23.713 12.898 15.600 1.00 0.00 H new ATOM 0 HG3 LYS A 45 24.869 12.913 14.283 1.00 0.00 H new ATOM 0 HD2 LYS A 45 25.803 15.047 15.004 1.00 0.00 H new ATOM 0 HD3 LYS A 45 24.488 15.318 16.131 1.00 0.00 H new ATOM 0 HE2 LYS A 45 25.479 14.036 17.751 1.00 0.00 H new ATOM 0 HE3 LYS A 45 25.791 12.724 16.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 27.857 13.690 17.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 27.713 13.950 15.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 27.412 15.220 16.859 1.00 0.00 H new ATOM 651 N ASP A 46 20.575 15.501 14.339 1.00 0.00 N ATOM 652 CA ASP A 46 19.587 16.362 15.021 1.00 0.00 C ATOM 653 C ASP A 46 18.184 15.837 14.721 1.00 0.00 C ATOM 654 O ASP A 46 17.299 15.895 15.549 1.00 0.00 O ATOM 655 CB ASP A 46 19.720 17.791 14.520 1.00 0.00 C ATOM 656 CG ASP A 46 20.144 18.700 15.674 1.00 0.00 C ATOM 657 OD1 ASP A 46 19.898 18.334 16.812 1.00 0.00 O ATOM 658 OD2 ASP A 46 20.709 19.747 15.402 1.00 0.00 O ATOM 0 H ASP A 46 20.944 15.883 13.468 1.00 0.00 H new ATOM 0 HA ASP A 46 19.764 16.347 16.097 1.00 0.00 H new ATOM 0 HB2 ASP A 46 20.455 17.839 13.717 1.00 0.00 H new ATOM 0 HB3 ASP A 46 18.772 18.132 14.105 1.00 0.00 H new ATOM 663 N ALA A 47 17.977 15.317 13.538 1.00 0.00 N ATOM 664 CA ALA A 47 16.632 14.781 13.193 1.00 0.00 C ATOM 665 C ALA A 47 16.163 13.850 14.312 1.00 0.00 C ATOM 666 O ALA A 47 14.986 13.743 14.593 1.00 0.00 O ATOM 667 CB ALA A 47 16.710 13.982 11.893 1.00 0.00 C ATOM 0 H ALA A 47 18.679 15.242 12.802 1.00 0.00 H new ATOM 0 HA ALA A 47 15.935 15.611 13.072 1.00 0.00 H new ATOM 0 HB1 ALA A 47 15.723 13.592 11.646 1.00 0.00 H new ATOM 0 HB2 ALA A 47 17.056 14.630 11.088 1.00 0.00 H new ATOM 0 HB3 ALA A 47 17.407 13.153 12.017 1.00 0.00 H new ATOM 673 N ALA A 48 17.080 13.169 14.954 1.00 0.00 N ATOM 674 CA ALA A 48 16.688 12.245 16.052 1.00 0.00 C ATOM 675 C ALA A 48 15.946 13.041 17.121 1.00 0.00 C ATOM 676 O ALA A 48 14.905 12.641 17.602 1.00 0.00 O ATOM 677 CB ALA A 48 17.946 11.616 16.652 1.00 0.00 C ATOM 0 H ALA A 48 18.081 13.216 14.762 1.00 0.00 H new ATOM 0 HA ALA A 48 16.041 11.456 15.669 1.00 0.00 H new ATOM 0 HB1 ALA A 48 17.665 10.938 17.458 1.00 0.00 H new ATOM 0 HB2 ALA A 48 18.479 11.061 15.880 1.00 0.00 H new ATOM 0 HB3 ALA A 48 18.592 12.400 17.047 1.00 0.00 H new ATOM 683 N ASP A 49 16.472 14.176 17.486 1.00 0.00 N ATOM 684 CA ASP A 49 15.805 15.013 18.509 1.00 0.00 C ATOM 685 C ASP A 49 14.760 15.903 17.831 1.00 0.00 C ATOM 686 O ASP A 49 14.051 16.650 18.478 1.00 0.00 O ATOM 687 CB ASP A 49 16.841 15.890 19.215 1.00 0.00 C ATOM 688 CG ASP A 49 16.265 16.389 20.542 1.00 0.00 C ATOM 689 OD1 ASP A 49 15.265 15.840 20.973 1.00 0.00 O ATOM 690 OD2 ASP A 49 16.834 17.310 21.104 1.00 0.00 O ATOM 0 H ASP A 49 17.341 14.559 17.114 1.00 0.00 H new ATOM 0 HA ASP A 49 15.319 14.370 19.243 1.00 0.00 H new ATOM 0 HB2 ASP A 49 17.754 15.322 19.393 1.00 0.00 H new ATOM 0 HB3 ASP A 49 17.110 16.735 18.582 1.00 0.00 H new ATOM 695 N SER A 50 14.663 15.836 16.530 1.00 0.00 N ATOM 696 CA SER A 50 13.673 16.683 15.809 1.00 0.00 C ATOM 697 C SER A 50 12.401 15.875 15.525 1.00 0.00 C ATOM 698 O SER A 50 11.397 16.038 16.188 1.00 0.00 O ATOM 699 CB SER A 50 14.286 17.173 14.495 1.00 0.00 C ATOM 700 OG SER A 50 15.606 17.640 14.742 1.00 0.00 O ATOM 0 H SER A 50 15.228 15.230 15.936 1.00 0.00 H new ATOM 0 HA SER A 50 13.412 17.541 16.428 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.304 16.365 13.764 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.678 17.972 14.071 1.00 0.00 H new ATOM 0 HG SER A 50 16.135 16.924 15.151 1.00 0.00 H new ATOM 706 N CYS A 51 12.426 15.009 14.543 1.00 0.00 N ATOM 707 CA CYS A 51 11.207 14.207 14.227 1.00 0.00 C ATOM 708 C CYS A 51 10.601 13.661 15.526 1.00 0.00 C ATOM 709 O CYS A 51 11.118 12.722 16.097 1.00 0.00 O ATOM 710 CB CYS A 51 11.585 13.038 13.307 1.00 0.00 C ATOM 711 SG CYS A 51 10.088 12.153 12.783 1.00 0.00 S ATOM 0 H CYS A 51 13.235 14.824 13.949 1.00 0.00 H new ATOM 0 HA CYS A 51 10.477 14.842 13.725 1.00 0.00 H new ATOM 0 HB2 CYS A 51 12.122 13.410 12.434 1.00 0.00 H new ATOM 0 HB3 CYS A 51 12.257 12.356 13.828 1.00 0.00 H new ATOM 0 HG CYS A 51 9.041 12.733 13.291 1.00 0.00 H new ATOM 716 N PRO A 52 9.523 14.271 15.959 1.00 0.00 N ATOM 717 CA PRO A 52 8.828 13.866 17.194 1.00 0.00 C ATOM 718 C PRO A 52 7.961 12.631 16.937 1.00 0.00 C ATOM 719 O PRO A 52 7.213 12.197 17.791 1.00 0.00 O ATOM 720 CB PRO A 52 7.962 15.081 17.533 1.00 0.00 C ATOM 721 CG PRO A 52 7.768 15.862 16.212 1.00 0.00 C ATOM 722 CD PRO A 52 8.895 15.413 15.263 1.00 0.00 C ATOM 0 HA PRO A 52 9.509 13.596 18.002 1.00 0.00 H new ATOM 0 HB2 PRO A 52 7.002 14.771 17.945 1.00 0.00 H new ATOM 0 HB3 PRO A 52 8.445 15.704 18.285 1.00 0.00 H new ATOM 0 HG2 PRO A 52 6.790 15.652 15.778 1.00 0.00 H new ATOM 0 HG3 PRO A 52 7.815 16.937 16.387 1.00 0.00 H new ATOM 0 HD2 PRO A 52 8.502 15.119 14.290 1.00 0.00 H new ATOM 0 HD3 PRO A 52 9.612 16.216 15.088 1.00 0.00 H new ATOM 730 N THR A 53 8.054 12.063 15.766 1.00 0.00 N ATOM 731 CA THR A 53 7.236 10.860 15.458 1.00 0.00 C ATOM 732 C THR A 53 8.104 9.615 15.504 1.00 0.00 C ATOM 733 O THR A 53 7.667 8.551 15.115 1.00 0.00 O ATOM 734 CB THR A 53 6.600 10.999 14.076 1.00 0.00 C ATOM 735 OG1 THR A 53 7.482 11.684 13.208 1.00 0.00 O ATOM 736 CG2 THR A 53 5.300 11.785 14.208 1.00 0.00 C ATOM 0 H THR A 53 8.661 12.381 15.011 1.00 0.00 H new ATOM 0 HA THR A 53 6.447 10.770 16.204 1.00 0.00 H new ATOM 0 HB THR A 53 6.396 10.010 13.665 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.372 11.276 13.257 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.837 11.890 13.227 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.620 11.255 14.875 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.512 12.773 14.617 1.00 0.00 H new ATOM 744 N GLY A 54 9.331 9.731 15.975 1.00 0.00 N ATOM 745 CA GLY A 54 10.224 8.530 16.027 1.00 0.00 C ATOM 746 C GLY A 54 9.955 7.726 14.767 1.00 0.00 C ATOM 747 O GLY A 54 9.855 6.516 14.778 1.00 0.00 O ATOM 0 H GLY A 54 9.744 10.597 16.321 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.271 8.829 16.078 1.00 0.00 H new ATOM 0 HA3 GLY A 54 10.019 7.934 16.916 1.00 0.00 H new ATOM 751 N ALA A 55 9.792 8.428 13.684 1.00 0.00 N ATOM 752 CA ALA A 55 9.477 7.769 12.400 1.00 0.00 C ATOM 753 C ALA A 55 10.776 7.387 11.670 1.00 0.00 C ATOM 754 O ALA A 55 10.784 6.526 10.813 1.00 0.00 O ATOM 755 CB ALA A 55 8.605 8.734 11.595 1.00 0.00 C ATOM 0 H ALA A 55 9.866 9.444 13.638 1.00 0.00 H new ATOM 0 HA ALA A 55 8.929 6.838 12.548 1.00 0.00 H new ATOM 0 HB1 ALA A 55 8.351 8.281 10.637 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.691 8.947 12.149 1.00 0.00 H new ATOM 0 HB3 ALA A 55 9.151 9.662 11.425 1.00 0.00 H new ATOM 761 N ILE A 56 11.884 7.967 12.051 1.00 0.00 N ATOM 762 CA ILE A 56 13.179 7.597 11.456 1.00 0.00 C ATOM 763 C ILE A 56 13.962 6.892 12.567 1.00 0.00 C ATOM 764 O ILE A 56 14.750 7.497 13.266 1.00 0.00 O ATOM 765 CB ILE A 56 13.905 8.849 10.983 1.00 0.00 C ATOM 766 CG1 ILE A 56 14.084 9.845 12.131 1.00 0.00 C ATOM 767 CG2 ILE A 56 13.098 9.491 9.855 1.00 0.00 C ATOM 768 CD1 ILE A 56 14.417 11.215 11.548 1.00 0.00 C ATOM 0 H ILE A 56 11.935 8.694 12.764 1.00 0.00 H new ATOM 0 HA ILE A 56 13.064 6.947 10.588 1.00 0.00 H new ATOM 0 HB ILE A 56 14.896 8.572 10.623 1.00 0.00 H new ATOM 0 HG12 ILE A 56 13.174 9.900 12.728 1.00 0.00 H new ATOM 0 HG13 ILE A 56 14.882 9.514 12.796 1.00 0.00 H new ATOM 0 HG21 ILE A 56 13.609 10.389 9.508 1.00 0.00 H new ATOM 0 HG22 ILE A 56 13.002 8.786 9.029 1.00 0.00 H new ATOM 0 HG23 ILE A 56 12.107 9.756 10.222 1.00 0.00 H new ATOM 0 HD11 ILE A 56 14.547 11.933 12.358 1.00 0.00 H new ATOM 0 HD12 ILE A 56 15.338 11.150 10.969 1.00 0.00 H new ATOM 0 HD13 ILE A 56 13.604 11.542 10.900 1.00 0.00 H new ATOM 780 N SER A 57 13.717 5.621 12.762 1.00 0.00 N ATOM 781 CA SER A 57 14.406 4.885 13.852 1.00 0.00 C ATOM 782 C SER A 57 15.717 4.290 13.359 1.00 0.00 C ATOM 783 O SER A 57 15.748 3.428 12.516 1.00 0.00 O ATOM 784 CB SER A 57 13.506 3.772 14.383 1.00 0.00 C ATOM 785 OG SER A 57 13.372 3.907 15.791 1.00 0.00 O ATOM 0 H SER A 57 13.066 5.064 12.208 1.00 0.00 H new ATOM 0 HA SER A 57 14.623 5.590 14.654 1.00 0.00 H new ATOM 0 HB2 SER A 57 12.527 3.822 13.907 1.00 0.00 H new ATOM 0 HB3 SER A 57 13.930 2.798 14.138 1.00 0.00 H new ATOM 0 HG SER A 57 12.428 4.035 16.019 1.00 0.00 H new ATOM 791 N VAL A 58 16.787 4.704 13.967 1.00 0.00 N ATOM 792 CA VAL A 58 18.121 4.191 13.658 1.00 0.00 C ATOM 793 C VAL A 58 18.378 2.886 14.368 1.00 0.00 C ATOM 794 O VAL A 58 18.497 2.796 15.574 1.00 0.00 O ATOM 795 CB VAL A 58 19.124 5.209 14.129 1.00 0.00 C ATOM 796 CG1 VAL A 58 18.813 5.559 15.587 1.00 0.00 C ATOM 797 CG2 VAL A 58 20.528 4.634 14.011 1.00 0.00 C ATOM 0 H VAL A 58 16.777 5.413 14.700 1.00 0.00 H new ATOM 0 HA VAL A 58 18.202 4.017 12.585 1.00 0.00 H new ATOM 0 HB VAL A 58 19.066 6.109 13.517 1.00 0.00 H new ATOM 0 HG11 VAL A 58 19.531 6.297 15.945 1.00 0.00 H new ATOM 0 HG12 VAL A 58 17.806 5.970 15.656 1.00 0.00 H new ATOM 0 HG13 VAL A 58 18.880 4.660 16.199 1.00 0.00 H new ATOM 0 HG21 VAL A 58 21.253 5.372 14.352 1.00 0.00 H new ATOM 0 HG22 VAL A 58 20.607 3.737 14.625 1.00 0.00 H new ATOM 0 HG23 VAL A 58 20.731 4.380 12.971 1.00 0.00 H new ATOM 807 N GLU A 59 18.558 1.900 13.570 1.00 0.00 N ATOM 808 CA GLU A 59 18.922 0.566 14.059 1.00 0.00 C ATOM 809 C GLU A 59 20.252 0.307 13.392 1.00 0.00 C ATOM 810 O GLU A 59 20.485 -0.714 12.775 1.00 0.00 O ATOM 811 CB GLU A 59 17.887 -0.457 13.627 1.00 0.00 C ATOM 812 CG GLU A 59 17.090 -0.909 14.846 1.00 0.00 C ATOM 813 CD GLU A 59 16.625 -2.353 14.649 1.00 0.00 C ATOM 814 OE1 GLU A 59 16.434 -2.741 13.508 1.00 0.00 O ATOM 815 OE2 GLU A 59 16.468 -3.045 15.640 1.00 0.00 O ATOM 0 H GLU A 59 18.464 1.965 12.556 1.00 0.00 H new ATOM 0 HA GLU A 59 18.973 0.500 15.146 1.00 0.00 H new ATOM 0 HB2 GLU A 59 17.220 -0.025 12.881 1.00 0.00 H new ATOM 0 HB3 GLU A 59 18.376 -1.312 13.160 1.00 0.00 H new ATOM 0 HG2 GLU A 59 17.704 -0.833 15.743 1.00 0.00 H new ATOM 0 HG3 GLU A 59 16.230 -0.256 14.993 1.00 0.00 H new