USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 383 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.229 (180deg=-0.229) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot -133:sc= 0.929 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 25 GLN : amide:sc= 0.0406 K(o=0.041,f=-4!) USER MOD Single : A 26 GLN : amide:sc= -2.45 K(o=-2.5,f=-0.94) USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.0516 (180deg=-0.426) USER MOD Single : A 31 GLN : amide:sc= 1 K(o=1,f=-0.64) USER MOD Single : A 42 GLN : amide:sc= 0.688 K(o=0.69,f=-4.6!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -13.541 0.515 -9.036 1.00 0.00 N HETATM 2 CA PCA A 1 -12.323 -0.151 -9.505 1.00 0.00 C HETATM 3 CB PCA A 1 -12.122 0.282 -10.949 1.00 0.00 C HETATM 4 CG PCA A 1 -13.232 1.273 -11.247 1.00 0.00 C HETATM 5 CD PCA A 1 -13.910 1.462 -9.897 1.00 0.00 C HETATM 6 OE PCA A 1 -14.670 2.404 -9.643 1.00 0.00 O HETATM 7 C PCA A 1 -11.132 0.271 -8.662 1.00 0.00 C HETATM 8 O PCA A 1 -9.971 -0.062 -8.961 1.00 0.00 O HETATM 0 H2 PCA A 1 -14.347 0.217 -9.622 1.00 0.00 H new HETATM 0 HA PCA A 1 -12.414 -1.234 -9.426 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.143 0.740 -11.086 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.171 -0.573 -11.623 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -12.838 2.213 -11.634 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.925 0.887 -11.994 1.00 0.00 H new ATOM 15 N ARG A 2 -11.427 0.996 -7.613 1.00 0.00 N ATOM 16 CA ARG A 2 -10.442 1.482 -6.692 1.00 0.00 C ATOM 17 C ARG A 2 -11.145 1.778 -5.383 1.00 0.00 C ATOM 18 O ARG A 2 -12.114 2.563 -5.355 1.00 0.00 O ATOM 19 CB ARG A 2 -9.791 2.758 -7.232 1.00 0.00 C ATOM 20 CG ARG A 2 -8.575 3.228 -6.455 1.00 0.00 C ATOM 21 CD ARG A 2 -8.049 4.533 -7.021 1.00 0.00 C ATOM 22 NE ARG A 2 -6.762 4.926 -6.437 1.00 0.00 N ATOM 23 CZ ARG A 2 -6.447 6.158 -6.010 1.00 0.00 C ATOM 24 NH1 ARG A 2 -7.390 7.102 -5.906 1.00 0.00 N ATOM 25 NH2 ARG A 2 -5.194 6.439 -5.653 1.00 0.00 N ATOM 0 H ARG A 2 -12.380 1.268 -7.374 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.659 0.738 -6.550 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -9.500 2.590 -8.269 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -10.534 3.556 -7.235 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.837 3.360 -5.405 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.795 2.468 -6.496 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.939 4.438 -8.101 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.780 5.322 -6.843 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.048 4.203 -6.348 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.356 6.887 -6.152 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.142 8.036 -5.580 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.475 5.717 -5.705 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.954 7.376 -5.328 1.00 0.00 H new ATOM 39 N GLY A 3 -10.715 1.143 -4.331 1.00 0.00 N ATOM 40 CA GLY A 3 -11.306 1.360 -3.055 1.00 0.00 C ATOM 41 C GLY A 3 -10.323 1.968 -2.110 1.00 0.00 C ATOM 42 O GLY A 3 -9.226 2.397 -2.528 1.00 0.00 O ATOM 0 H GLY A 3 -9.951 0.467 -4.339 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.171 2.015 -3.157 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.668 0.414 -2.651 1.00 0.00 H new ATOM 46 N SER A 4 -10.692 2.016 -0.866 1.00 0.00 N ATOM 47 CA SER A 4 -9.868 2.547 0.181 1.00 0.00 C ATOM 48 C SER A 4 -8.645 1.625 0.340 1.00 0.00 C ATOM 49 O SER A 4 -8.807 0.415 0.522 1.00 0.00 O ATOM 50 CB SER A 4 -10.704 2.613 1.460 1.00 0.00 C ATOM 51 OG SER A 4 -11.940 3.301 1.206 1.00 0.00 O ATOM 0 H SER A 4 -11.598 1.678 -0.541 1.00 0.00 H new ATOM 0 HA SER A 4 -9.513 3.552 -0.047 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.907 1.606 1.823 1.00 0.00 H new ATOM 0 HB3 SER A 4 -10.146 3.128 2.242 1.00 0.00 H new ATOM 0 HG SER A 4 -12.470 3.337 2.030 1.00 0.00 H new ATOM 57 N PRO A 5 -7.421 2.181 0.263 1.00 0.00 N ATOM 58 CA PRO A 5 -6.175 1.397 0.209 1.00 0.00 C ATOM 59 C PRO A 5 -6.019 0.350 1.321 1.00 0.00 C ATOM 60 O PRO A 5 -5.666 -0.798 1.055 1.00 0.00 O ATOM 61 CB PRO A 5 -5.063 2.459 0.294 1.00 0.00 C ATOM 62 CG PRO A 5 -5.741 3.704 0.755 1.00 0.00 C ATOM 63 CD PRO A 5 -7.144 3.629 0.239 1.00 0.00 C ATOM 0 HA PRO A 5 -6.150 0.796 -0.700 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.282 2.155 0.991 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.586 2.607 -0.675 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.729 3.774 1.843 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.232 4.589 0.373 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.838 4.185 0.870 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -7.228 4.041 -0.767 1.00 0.00 H new ATOM 71 N ARG A 6 -6.322 0.727 2.545 1.00 0.00 N ATOM 72 CA ARG A 6 -6.118 -0.155 3.699 1.00 0.00 C ATOM 73 C ARG A 6 -7.216 -1.213 3.758 1.00 0.00 C ATOM 74 O ARG A 6 -7.019 -2.321 4.287 1.00 0.00 O ATOM 75 CB ARG A 6 -6.066 0.659 4.993 1.00 0.00 C ATOM 76 CG ARG A 6 -5.121 1.857 4.912 1.00 0.00 C ATOM 77 CD ARG A 6 -5.056 2.617 6.218 1.00 0.00 C ATOM 78 NE ARG A 6 -4.283 1.901 7.233 1.00 0.00 N ATOM 79 CZ ARG A 6 -4.731 1.552 8.446 1.00 0.00 C ATOM 80 NH1 ARG A 6 -6.014 1.730 8.771 1.00 0.00 N ATOM 81 NH2 ARG A 6 -3.899 1.001 9.321 1.00 0.00 N ATOM 0 H ARG A 6 -6.713 1.640 2.778 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.162 -0.665 3.586 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.069 1.011 5.234 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.751 0.010 5.810 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.122 1.513 4.643 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.452 2.527 4.119 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.608 3.596 6.046 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.067 2.789 6.587 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.324 1.647 6.997 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.660 2.134 8.093 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.348 1.462 9.697 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.923 0.845 9.068 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.235 0.734 10.246 1.00 0.00 H new ATOM 95 N ALA A 7 -8.360 -0.884 3.196 1.00 0.00 N ATOM 96 CA ALA A 7 -9.450 -1.828 3.102 1.00 0.00 C ATOM 97 C ALA A 7 -9.097 -2.839 2.038 1.00 0.00 C ATOM 98 O ALA A 7 -9.183 -4.040 2.247 1.00 0.00 O ATOM 99 CB ALA A 7 -10.748 -1.121 2.767 1.00 0.00 C ATOM 0 H ALA A 7 -8.558 0.033 2.797 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.596 -2.328 4.059 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.554 -1.852 2.701 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.979 -0.395 3.547 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.646 -0.607 1.811 1.00 0.00 H new ATOM 105 N GLU A 8 -8.618 -2.325 0.919 1.00 0.00 N ATOM 106 CA GLU A 8 -8.159 -3.133 -0.187 1.00 0.00 C ATOM 107 C GLU A 8 -6.995 -4.013 0.209 1.00 0.00 C ATOM 108 O GLU A 8 -6.816 -5.084 -0.350 1.00 0.00 O ATOM 109 CB GLU A 8 -7.803 -2.255 -1.364 1.00 0.00 C ATOM 110 CG GLU A 8 -9.013 -1.715 -2.080 1.00 0.00 C ATOM 111 CD GLU A 8 -9.797 -2.821 -2.748 1.00 0.00 C ATOM 112 OE1 GLU A 8 -10.800 -3.273 -2.197 1.00 0.00 O ATOM 113 OE2 GLU A 8 -9.387 -3.273 -3.850 1.00 0.00 O ATOM 0 H GLU A 8 -8.538 -1.321 0.755 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.974 -3.795 -0.481 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.191 -1.423 -1.018 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.196 -2.826 -2.067 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.653 -1.190 -1.371 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.700 -0.986 -2.827 1.00 0.00 H new ATOM 120 N TYR A 9 -6.201 -3.550 1.160 1.00 0.00 N ATOM 121 CA TYR A 9 -5.122 -4.336 1.722 1.00 0.00 C ATOM 122 C TYR A 9 -5.692 -5.602 2.353 1.00 0.00 C ATOM 123 O TYR A 9 -5.274 -6.720 2.031 1.00 0.00 O ATOM 124 CB TYR A 9 -4.360 -3.513 2.772 1.00 0.00 C ATOM 125 CG TYR A 9 -3.266 -4.277 3.483 1.00 0.00 C ATOM 126 CD1 TYR A 9 -3.482 -4.821 4.741 1.00 0.00 C ATOM 127 CD2 TYR A 9 -2.034 -4.468 2.891 1.00 0.00 C ATOM 128 CE1 TYR A 9 -2.500 -5.533 5.389 1.00 0.00 C ATOM 129 CE2 TYR A 9 -1.041 -5.177 3.529 1.00 0.00 C ATOM 130 CZ TYR A 9 -1.270 -5.711 4.777 1.00 0.00 C ATOM 131 OH TYR A 9 -0.269 -6.431 5.416 1.00 0.00 O ATOM 0 H TYR A 9 -6.289 -2.617 1.563 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.426 -4.613 0.930 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.922 -2.641 2.286 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.069 -3.143 3.512 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.440 -4.683 5.221 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.846 -4.055 1.911 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -2.686 -5.950 6.368 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -0.083 -5.314 3.050 1.00 0.00 H new ATOM 0 HH TYR A 9 0.575 -5.935 5.364 1.00 0.00 H new ATOM 141 N GLU A 10 -6.665 -5.413 3.218 1.00 0.00 N ATOM 142 CA GLU A 10 -7.328 -6.513 3.890 1.00 0.00 C ATOM 143 C GLU A 10 -8.077 -7.410 2.900 1.00 0.00 C ATOM 144 O GLU A 10 -8.012 -8.643 2.997 1.00 0.00 O ATOM 145 CB GLU A 10 -8.265 -5.982 4.958 1.00 0.00 C ATOM 146 CG GLU A 10 -7.560 -5.412 6.168 1.00 0.00 C ATOM 147 CD GLU A 10 -6.871 -6.486 6.966 1.00 0.00 C ATOM 148 OE1 GLU A 10 -7.531 -7.117 7.824 1.00 0.00 O ATOM 149 OE2 GLU A 10 -5.676 -6.730 6.766 1.00 0.00 O ATOM 0 H GLU A 10 -7.020 -4.492 3.476 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.565 -7.128 4.367 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.896 -5.209 4.521 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.925 -6.787 5.281 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.828 -4.670 5.847 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.282 -4.895 6.800 1.00 0.00 H new ATOM 156 N VAL A 11 -8.754 -6.802 1.938 1.00 0.00 N ATOM 157 CA VAL A 11 -9.472 -7.557 0.917 1.00 0.00 C ATOM 158 C VAL A 11 -8.483 -8.347 0.031 1.00 0.00 C ATOM 159 O VAL A 11 -8.768 -9.463 -0.368 1.00 0.00 O ATOM 160 CB VAL A 11 -10.399 -6.657 0.043 1.00 0.00 C ATOM 161 CG1 VAL A 11 -11.189 -7.496 -0.948 1.00 0.00 C ATOM 162 CG2 VAL A 11 -11.359 -5.865 0.912 1.00 0.00 C ATOM 0 H VAL A 11 -8.823 -5.789 1.841 1.00 0.00 H new ATOM 0 HA VAL A 11 -10.120 -8.260 1.440 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.762 -5.964 -0.506 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.828 -6.847 -1.546 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.500 -8.030 -1.603 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.806 -8.214 -0.407 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.995 -5.245 0.280 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.979 -6.552 1.488 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.793 -5.229 1.593 1.00 0.00 H new ATOM 172 N CYS A 12 -7.313 -7.764 -0.233 1.00 0.00 N ATOM 173 CA CYS A 12 -6.229 -8.431 -0.988 1.00 0.00 C ATOM 174 C CYS A 12 -5.872 -9.758 -0.325 1.00 0.00 C ATOM 175 O CYS A 12 -5.748 -10.798 -0.986 1.00 0.00 O ATOM 176 CB CYS A 12 -4.982 -7.513 -1.046 1.00 0.00 C ATOM 177 SG CYS A 12 -3.476 -8.268 -1.757 1.00 0.00 S ATOM 0 H CYS A 12 -7.081 -6.817 0.066 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.572 -8.625 -2.004 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.232 -6.627 -1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.755 -7.175 -0.035 1.00 0.00 H new ATOM 182 N ARG A 13 -5.772 -9.714 0.991 1.00 0.00 N ATOM 183 CA ARG A 13 -5.462 -10.877 1.797 1.00 0.00 C ATOM 184 C ARG A 13 -6.588 -11.900 1.669 1.00 0.00 C ATOM 185 O ARG A 13 -6.347 -13.075 1.420 1.00 0.00 O ATOM 186 CB ARG A 13 -5.289 -10.448 3.252 1.00 0.00 C ATOM 187 CG ARG A 13 -4.212 -9.403 3.444 1.00 0.00 C ATOM 188 CD ARG A 13 -4.116 -8.934 4.884 1.00 0.00 C ATOM 189 NE ARG A 13 -3.658 -9.982 5.802 1.00 0.00 N ATOM 190 CZ ARG A 13 -3.743 -9.897 7.139 1.00 0.00 C ATOM 191 NH1 ARG A 13 -4.396 -8.889 7.710 1.00 0.00 N ATOM 192 NH2 ARG A 13 -3.188 -10.827 7.905 1.00 0.00 N ATOM 0 H ARG A 13 -5.905 -8.861 1.534 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.535 -11.335 1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.236 -10.056 3.623 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.048 -11.323 3.855 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.251 -9.813 3.133 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.418 -8.549 2.799 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.432 -8.087 4.939 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.093 -8.576 5.209 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.250 -10.826 5.400 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.837 -8.174 7.131 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.456 -8.831 8.727 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.694 -11.611 7.479 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.255 -10.758 8.920 1.00 0.00 H new ATOM 206 N LEU A 14 -7.815 -11.412 1.790 1.00 0.00 N ATOM 207 CA LEU A 14 -9.027 -12.225 1.686 1.00 0.00 C ATOM 208 C LEU A 14 -9.107 -12.933 0.330 1.00 0.00 C ATOM 209 O LEU A 14 -9.383 -14.128 0.266 1.00 0.00 O ATOM 210 CB LEU A 14 -10.263 -11.340 1.911 1.00 0.00 C ATOM 211 CG LEU A 14 -11.636 -12.013 1.800 1.00 0.00 C ATOM 212 CD1 LEU A 14 -11.774 -13.150 2.801 1.00 0.00 C ATOM 213 CD2 LEU A 14 -12.735 -10.985 2.010 1.00 0.00 C ATOM 0 H LEU A 14 -8.003 -10.425 1.966 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.995 -12.996 2.455 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.184 -10.895 2.903 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.228 -10.522 1.191 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.730 -12.437 0.800 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.758 -13.608 2.698 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.004 -13.898 2.611 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.659 -12.760 3.812 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.708 -11.471 1.930 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.632 -10.540 3.000 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.655 -10.206 1.252 1.00 0.00 H new ATOM 225 N ARG A 15 -8.828 -12.189 -0.740 1.00 0.00 N ATOM 226 CA ARG A 15 -8.831 -12.726 -2.108 1.00 0.00 C ATOM 227 C ARG A 15 -7.873 -13.899 -2.219 1.00 0.00 C ATOM 228 O ARG A 15 -8.202 -14.945 -2.787 1.00 0.00 O ATOM 229 CB ARG A 15 -8.434 -11.641 -3.118 1.00 0.00 C ATOM 230 CG ARG A 15 -9.422 -10.498 -3.231 1.00 0.00 C ATOM 231 CD ARG A 15 -8.910 -9.418 -4.167 1.00 0.00 C ATOM 232 NE ARG A 15 -9.801 -8.249 -4.189 1.00 0.00 N ATOM 233 CZ ARG A 15 -9.418 -6.979 -3.946 1.00 0.00 C ATOM 234 NH1 ARG A 15 -8.136 -6.694 -3.770 1.00 0.00 N ATOM 235 NH2 ARG A 15 -10.322 -5.998 -3.908 1.00 0.00 N ATOM 0 H ARG A 15 -8.593 -11.198 -0.687 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.842 -13.066 -2.334 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.461 -11.238 -2.836 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.316 -12.101 -4.099 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.378 -10.875 -3.595 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.603 -10.072 -2.244 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.912 -9.109 -3.855 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.817 -9.824 -5.174 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.785 -8.411 -4.405 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.437 -7.436 -3.818 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.848 -5.733 -3.586 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.308 -6.207 -4.063 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.027 -5.039 -3.724 1.00 0.00 H new ATOM 249 N CYS A 16 -6.710 -13.742 -1.646 1.00 0.00 N ATOM 250 CA CYS A 16 -5.735 -14.786 -1.668 1.00 0.00 C ATOM 251 C CYS A 16 -6.097 -15.939 -0.763 1.00 0.00 C ATOM 252 O CYS A 16 -5.803 -17.058 -1.086 1.00 0.00 O ATOM 253 CB CYS A 16 -4.355 -14.258 -1.389 1.00 0.00 C ATOM 254 SG CYS A 16 -3.748 -13.184 -2.708 1.00 0.00 S ATOM 0 H CYS A 16 -6.419 -12.895 -1.157 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.729 -15.189 -2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.364 -13.705 -0.449 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.668 -15.095 -1.260 1.00 0.00 H new ATOM 259 N GLN A 17 -6.755 -15.679 0.356 1.00 0.00 N ATOM 260 CA GLN A 17 -7.193 -16.767 1.229 1.00 0.00 C ATOM 261 C GLN A 17 -8.237 -17.623 0.536 1.00 0.00 C ATOM 262 O GLN A 17 -8.328 -18.816 0.775 1.00 0.00 O ATOM 263 CB GLN A 17 -7.710 -16.268 2.577 1.00 0.00 C ATOM 264 CG GLN A 17 -6.666 -15.536 3.398 1.00 0.00 C ATOM 265 CD GLN A 17 -7.143 -15.192 4.788 1.00 0.00 C ATOM 266 OE1 GLN A 17 -7.954 -15.916 5.387 1.00 0.00 O ATOM 267 NE2 GLN A 17 -6.645 -14.114 5.325 1.00 0.00 N ATOM 0 H GLN A 17 -6.996 -14.743 0.681 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.315 -17.379 1.436 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -8.557 -15.604 2.408 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.081 -17.117 3.151 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.770 -16.153 3.470 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.382 -14.620 2.880 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.981 -13.544 4.802 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.920 -13.841 6.269 1.00 0.00 H new ATOM 276 N VAL A 18 -9.016 -17.011 -0.325 1.00 0.00 N ATOM 277 CA VAL A 18 -10.000 -17.734 -1.103 1.00 0.00 C ATOM 278 C VAL A 18 -9.326 -18.519 -2.236 1.00 0.00 C ATOM 279 O VAL A 18 -9.580 -19.708 -2.415 1.00 0.00 O ATOM 280 CB VAL A 18 -11.075 -16.774 -1.698 1.00 0.00 C ATOM 281 CG1 VAL A 18 -12.039 -17.523 -2.610 1.00 0.00 C ATOM 282 CG2 VAL A 18 -11.845 -16.078 -0.583 1.00 0.00 C ATOM 0 H VAL A 18 -8.988 -16.008 -0.506 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.497 -18.432 -0.429 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.556 -16.022 -2.293 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -12.777 -16.827 -3.010 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -11.485 -17.976 -3.432 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -12.546 -18.303 -2.042 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.591 -15.412 -1.017 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.342 -16.824 0.037 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.154 -15.499 0.030 1.00 0.00 H new ATOM 292 N ALA A 19 -8.449 -17.854 -2.965 1.00 0.00 N ATOM 293 CA ALA A 19 -7.805 -18.448 -4.129 1.00 0.00 C ATOM 294 C ALA A 19 -6.725 -19.463 -3.768 1.00 0.00 C ATOM 295 O ALA A 19 -6.716 -20.578 -4.282 1.00 0.00 O ATOM 296 CB ALA A 19 -7.218 -17.359 -5.009 1.00 0.00 C ATOM 0 H ALA A 19 -8.163 -16.894 -2.772 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.579 -18.993 -4.670 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.738 -17.812 -5.877 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.013 -16.691 -5.341 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.480 -16.791 -4.442 1.00 0.00 H new ATOM 302 N GLU A 20 -5.828 -19.081 -2.900 1.00 0.00 N ATOM 303 CA GLU A 20 -4.695 -19.906 -2.545 1.00 0.00 C ATOM 304 C GLU A 20 -4.482 -19.827 -1.050 1.00 0.00 C ATOM 305 O GLU A 20 -3.744 -18.961 -0.569 1.00 0.00 O ATOM 306 CB GLU A 20 -3.425 -19.395 -3.240 1.00 0.00 C ATOM 307 CG GLU A 20 -3.498 -19.294 -4.751 1.00 0.00 C ATOM 308 CD GLU A 20 -2.250 -18.695 -5.336 1.00 0.00 C ATOM 309 OE1 GLU A 20 -1.256 -19.441 -5.563 1.00 0.00 O ATOM 310 OE2 GLU A 20 -2.224 -17.471 -5.589 1.00 0.00 O ATOM 0 H GLU A 20 -5.859 -18.185 -2.414 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.893 -20.932 -2.857 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.185 -18.410 -2.840 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.599 -20.056 -2.978 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.656 -20.286 -5.173 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.358 -18.687 -5.033 1.00 0.00 H new ATOM 317 N ARG A 21 -5.124 -20.684 -0.305 1.00 0.00 N ATOM 318 CA ARG A 21 -5.021 -20.617 1.135 1.00 0.00 C ATOM 319 C ARG A 21 -3.767 -21.313 1.671 1.00 0.00 C ATOM 320 O ARG A 21 -3.826 -22.355 2.338 1.00 0.00 O ATOM 321 CB ARG A 21 -6.321 -21.041 1.853 1.00 0.00 C ATOM 322 CG ARG A 21 -6.865 -22.415 1.489 1.00 0.00 C ATOM 323 CD ARG A 21 -8.175 -22.685 2.217 1.00 0.00 C ATOM 324 NE ARG A 21 -8.019 -22.618 3.682 1.00 0.00 N ATOM 325 CZ ARG A 21 -8.944 -22.152 4.542 1.00 0.00 C ATOM 326 NH1 ARG A 21 -10.114 -21.710 4.105 1.00 0.00 N ATOM 327 NH2 ARG A 21 -8.686 -22.124 5.841 1.00 0.00 N ATOM 0 H ARG A 21 -5.719 -21.431 -0.662 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.893 -19.563 1.382 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.144 -21.015 2.928 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.090 -20.299 1.639 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.022 -22.476 0.412 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.134 -23.181 1.748 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.923 -21.958 1.899 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.549 -23.670 1.937 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.139 -22.952 4.075 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.322 -21.720 3.107 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.806 -21.359 4.767 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.787 -22.455 6.190 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.387 -21.771 6.493 1.00 0.00 H new ATOM 341 N GLY A 22 -2.636 -20.755 1.304 1.00 0.00 N ATOM 342 CA GLY A 22 -1.360 -21.228 1.745 1.00 0.00 C ATOM 343 C GLY A 22 -0.558 -20.085 2.285 1.00 0.00 C ATOM 344 O GLY A 22 -0.666 -18.969 1.768 1.00 0.00 O ATOM 0 H GLY A 22 -2.585 -19.949 0.682 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.489 -21.990 2.514 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.829 -21.698 0.917 1.00 0.00 H new ATOM 348 N VAL A 23 0.258 -20.352 3.284 1.00 0.00 N ATOM 349 CA VAL A 23 1.028 -19.315 3.985 1.00 0.00 C ATOM 350 C VAL A 23 1.950 -18.543 3.038 1.00 0.00 C ATOM 351 O VAL A 23 1.946 -17.309 3.015 1.00 0.00 O ATOM 352 CB VAL A 23 1.872 -19.916 5.146 1.00 0.00 C ATOM 353 CG1 VAL A 23 2.630 -18.829 5.896 1.00 0.00 C ATOM 354 CG2 VAL A 23 0.992 -20.689 6.106 1.00 0.00 C ATOM 0 H VAL A 23 0.414 -21.294 3.643 1.00 0.00 H new ATOM 0 HA VAL A 23 0.295 -18.622 4.398 1.00 0.00 H new ATOM 0 HB VAL A 23 2.597 -20.600 4.705 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.210 -19.280 6.701 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.301 -18.314 5.209 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.922 -18.115 6.315 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.603 -21.100 6.909 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.240 -20.022 6.527 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.499 -21.502 5.573 1.00 0.00 H new ATOM 364 N GLU A 24 2.703 -19.265 2.235 1.00 0.00 N ATOM 365 CA GLU A 24 3.670 -18.650 1.336 1.00 0.00 C ATOM 366 C GLU A 24 2.970 -17.862 0.235 1.00 0.00 C ATOM 367 O GLU A 24 3.447 -16.806 -0.208 1.00 0.00 O ATOM 368 CB GLU A 24 4.607 -19.703 0.758 1.00 0.00 C ATOM 369 CG GLU A 24 5.342 -20.490 1.829 1.00 0.00 C ATOM 370 CD GLU A 24 6.424 -21.363 1.269 1.00 0.00 C ATOM 371 OE1 GLU A 24 6.152 -22.531 0.909 1.00 0.00 O ATOM 372 OE2 GLU A 24 7.586 -20.903 1.202 1.00 0.00 O ATOM 0 H GLU A 24 2.667 -20.283 2.183 1.00 0.00 H new ATOM 0 HA GLU A 24 4.271 -17.944 1.909 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.033 -20.391 0.137 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.334 -19.217 0.107 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.777 -19.797 2.549 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.628 -21.108 2.373 1.00 0.00 H new ATOM 379 N GLN A 25 1.821 -18.353 -0.154 1.00 0.00 N ATOM 380 CA GLN A 25 0.996 -17.725 -1.151 1.00 0.00 C ATOM 381 C GLN A 25 0.475 -16.385 -0.627 1.00 0.00 C ATOM 382 O GLN A 25 0.469 -15.382 -1.350 1.00 0.00 O ATOM 383 CB GLN A 25 -0.164 -18.654 -1.566 1.00 0.00 C ATOM 384 CG GLN A 25 0.240 -19.896 -2.396 1.00 0.00 C ATOM 385 CD GLN A 25 1.179 -20.886 -1.697 1.00 0.00 C ATOM 386 OE1 GLN A 25 1.165 -21.044 -0.468 1.00 0.00 O ATOM 387 NE2 GLN A 25 1.985 -21.561 -2.475 1.00 0.00 N ATOM 0 H GLN A 25 1.427 -19.216 0.221 1.00 0.00 H new ATOM 0 HA GLN A 25 1.598 -17.536 -2.040 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.676 -18.992 -0.665 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.884 -18.072 -2.142 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.667 -20.427 -2.686 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.719 -19.556 -3.315 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.970 -21.406 -3.483 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.629 -22.243 -2.074 1.00 0.00 H new ATOM 396 N GLN A 26 0.088 -16.364 0.646 1.00 0.00 N ATOM 397 CA GLN A 26 -0.370 -15.133 1.296 1.00 0.00 C ATOM 398 C GLN A 26 0.775 -14.150 1.377 1.00 0.00 C ATOM 399 O GLN A 26 0.580 -12.965 1.188 1.00 0.00 O ATOM 400 CB GLN A 26 -0.880 -15.396 2.716 1.00 0.00 C ATOM 401 CG GLN A 26 -1.981 -16.410 2.818 1.00 0.00 C ATOM 402 CD GLN A 26 -3.197 -16.016 2.045 1.00 0.00 C ATOM 403 OE1 GLN A 26 -3.512 -14.833 1.883 1.00 0.00 O ATOM 404 NE2 GLN A 26 -3.876 -16.978 1.546 1.00 0.00 N ATOM 0 H GLN A 26 0.081 -17.185 1.251 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.189 -14.732 0.699 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.043 -15.728 3.331 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.233 -14.455 3.139 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.619 -17.372 2.454 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.249 -16.546 3.866 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.584 -17.943 1.702 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.709 -16.780 0.992 1.00 0.00 H new ATOM 413 N ARG A 27 1.974 -14.667 1.636 1.00 0.00 N ATOM 414 CA ARG A 27 3.184 -13.850 1.739 1.00 0.00 C ATOM 415 C ARG A 27 3.428 -13.047 0.482 1.00 0.00 C ATOM 416 O ARG A 27 3.865 -11.905 0.556 1.00 0.00 O ATOM 417 CB ARG A 27 4.406 -14.694 2.066 1.00 0.00 C ATOM 418 CG ARG A 27 4.375 -15.300 3.445 1.00 0.00 C ATOM 419 CD ARG A 27 5.612 -16.122 3.711 1.00 0.00 C ATOM 420 NE ARG A 27 5.566 -16.734 5.036 1.00 0.00 N ATOM 421 CZ ARG A 27 6.303 -17.775 5.431 1.00 0.00 C ATOM 422 NH1 ARG A 27 7.170 -18.343 4.589 1.00 0.00 N ATOM 423 NH2 ARG A 27 6.167 -18.244 6.664 1.00 0.00 N ATOM 0 H ARG A 27 2.136 -15.664 1.781 1.00 0.00 H new ATOM 0 HA ARG A 27 3.019 -13.154 2.561 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.492 -15.493 1.330 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.299 -14.076 1.971 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.294 -14.509 4.190 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.490 -15.927 3.549 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.705 -16.899 2.952 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.496 -15.490 3.630 1.00 0.00 H new ATOM 0 HE ARG A 27 4.918 -16.334 5.715 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.271 -17.982 3.640 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.731 -19.138 4.894 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.502 -17.810 7.304 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.727 -19.039 6.972 1.00 0.00 H new ATOM 437 N LYS A 28 3.157 -13.640 -0.669 1.00 0.00 N ATOM 438 CA LYS A 28 3.275 -12.921 -1.935 1.00 0.00 C ATOM 439 C LYS A 28 2.253 -11.794 -1.985 1.00 0.00 C ATOM 440 O LYS A 28 2.604 -10.626 -2.169 1.00 0.00 O ATOM 441 CB LYS A 28 3.064 -13.864 -3.121 1.00 0.00 C ATOM 442 CG LYS A 28 4.132 -14.927 -3.290 1.00 0.00 C ATOM 443 CD LYS A 28 5.491 -14.306 -3.585 1.00 0.00 C ATOM 444 CE LYS A 28 6.534 -15.365 -3.899 1.00 0.00 C ATOM 445 NZ LYS A 28 6.147 -16.195 -5.065 1.00 0.00 N ATOM 0 H LYS A 28 2.856 -14.610 -0.757 1.00 0.00 H new ATOM 0 HA LYS A 28 4.280 -12.505 -2.001 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.098 -14.355 -3.008 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.015 -13.271 -4.034 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.194 -15.530 -2.384 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.853 -15.599 -4.101 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.403 -13.620 -4.428 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.816 -13.717 -2.727 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.491 -14.884 -4.098 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.674 -16.005 -3.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.975 -16.725 -5.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.400 -16.862 -4.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.794 -15.581 -5.826 1.00 0.00 H new ATOM 459 N CYS A 29 1.012 -12.161 -1.762 1.00 0.00 N ATOM 460 CA CYS A 29 -0.124 -11.250 -1.771 1.00 0.00 C ATOM 461 C CYS A 29 0.071 -10.079 -0.810 1.00 0.00 C ATOM 462 O CYS A 29 -0.020 -8.901 -1.202 1.00 0.00 O ATOM 463 CB CYS A 29 -1.355 -12.039 -1.378 1.00 0.00 C ATOM 464 SG CYS A 29 -1.759 -13.363 -2.538 1.00 0.00 S ATOM 0 H CYS A 29 0.751 -13.127 -1.563 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.230 -10.826 -2.770 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.202 -12.468 -0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.204 -11.360 -1.303 1.00 0.00 H new ATOM 469 N GLU A 30 0.381 -10.406 0.427 1.00 0.00 N ATOM 470 CA GLU A 30 0.572 -9.434 1.459 1.00 0.00 C ATOM 471 C GLU A 30 1.765 -8.546 1.176 1.00 0.00 C ATOM 472 O GLU A 30 1.704 -7.374 1.425 1.00 0.00 O ATOM 473 CB GLU A 30 0.649 -10.104 2.834 1.00 0.00 C ATOM 474 CG GLU A 30 -0.684 -10.717 3.264 1.00 0.00 C ATOM 475 CD GLU A 30 -0.634 -11.451 4.585 1.00 0.00 C ATOM 476 OE1 GLU A 30 -0.091 -10.901 5.557 1.00 0.00 O ATOM 477 OE2 GLU A 30 -1.199 -12.559 4.692 1.00 0.00 O ATOM 0 H GLU A 30 0.507 -11.369 0.738 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.299 -8.779 1.472 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.412 -10.882 2.813 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.963 -9.369 3.575 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.430 -9.925 3.330 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.019 -11.408 2.490 1.00 0.00 H new ATOM 484 N GLN A 31 2.816 -9.103 0.588 1.00 0.00 N ATOM 485 CA GLN A 31 4.004 -8.325 0.251 1.00 0.00 C ATOM 486 C GLN A 31 3.670 -7.260 -0.797 1.00 0.00 C ATOM 487 O GLN A 31 3.852 -6.059 -0.556 1.00 0.00 O ATOM 488 CB GLN A 31 5.120 -9.230 -0.283 1.00 0.00 C ATOM 489 CG GLN A 31 6.416 -8.496 -0.580 1.00 0.00 C ATOM 490 CD GLN A 31 7.045 -7.911 0.666 1.00 0.00 C ATOM 491 OE1 GLN A 31 6.925 -8.462 1.759 1.00 0.00 O ATOM 492 NE2 GLN A 31 7.660 -6.782 0.530 1.00 0.00 N ATOM 0 H GLN A 31 2.871 -10.089 0.334 1.00 0.00 H new ATOM 0 HA GLN A 31 4.350 -7.838 1.163 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.317 -10.016 0.446 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.774 -9.719 -1.193 1.00 0.00 H new ATOM 0 HG2 GLN A 31 7.120 -9.182 -1.051 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.222 -7.697 -1.296 1.00 0.00 H new ATOM 0 HE21 GLN A 31 7.741 -6.353 -0.392 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.064 -6.320 1.345 1.00 0.00 H new ATOM 501 N VAL A 32 3.140 -7.710 -1.930 1.00 0.00 N ATOM 502 CA VAL A 32 2.814 -6.831 -3.053 1.00 0.00 C ATOM 503 C VAL A 32 1.819 -5.746 -2.633 1.00 0.00 C ATOM 504 O VAL A 32 2.043 -4.540 -2.875 1.00 0.00 O ATOM 505 CB VAL A 32 2.245 -7.636 -4.256 1.00 0.00 C ATOM 506 CG1 VAL A 32 1.907 -6.722 -5.425 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.240 -8.694 -4.698 1.00 0.00 C ATOM 0 H VAL A 32 2.924 -8.693 -2.098 1.00 0.00 H new ATOM 0 HA VAL A 32 3.741 -6.352 -3.367 1.00 0.00 H new ATOM 0 HB VAL A 32 1.326 -8.121 -3.927 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.512 -7.316 -6.249 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.160 -5.993 -5.112 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.807 -6.202 -5.752 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.829 -9.250 -5.541 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.171 -8.214 -4.999 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.435 -9.378 -3.872 1.00 0.00 H new ATOM 517 N CYS A 33 0.757 -6.158 -1.971 1.00 0.00 N ATOM 518 CA CYS A 33 -0.246 -5.226 -1.517 1.00 0.00 C ATOM 519 C CYS A 33 0.276 -4.297 -0.413 1.00 0.00 C ATOM 520 O CYS A 33 -0.066 -3.125 -0.395 1.00 0.00 O ATOM 521 CB CYS A 33 -1.556 -5.939 -1.117 1.00 0.00 C ATOM 522 SG CYS A 33 -2.446 -6.694 -2.535 1.00 0.00 S ATOM 0 H CYS A 33 0.569 -7.133 -1.737 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.485 -4.584 -2.365 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.329 -6.716 -0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.214 -5.222 -0.626 1.00 0.00 H new ATOM 527 N GLU A 34 1.154 -4.788 0.458 1.00 0.00 N ATOM 528 CA GLU A 34 1.675 -3.952 1.538 1.00 0.00 C ATOM 529 C GLU A 34 2.613 -2.903 0.990 1.00 0.00 C ATOM 530 O GLU A 34 2.581 -1.771 1.423 1.00 0.00 O ATOM 531 CB GLU A 34 2.378 -4.772 2.610 1.00 0.00 C ATOM 532 CG GLU A 34 2.712 -3.998 3.863 1.00 0.00 C ATOM 533 CD GLU A 34 3.215 -4.893 4.944 1.00 0.00 C ATOM 534 OE1 GLU A 34 2.385 -5.541 5.614 1.00 0.00 O ATOM 535 OE2 GLU A 34 4.444 -4.972 5.158 1.00 0.00 O ATOM 0 H GLU A 34 1.515 -5.742 0.440 1.00 0.00 H new ATOM 0 HA GLU A 34 0.820 -3.463 2.005 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.745 -5.618 2.877 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.298 -5.181 2.193 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.465 -3.243 3.635 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.825 -3.469 4.211 1.00 0.00 H new ATOM 542 N GLU A 35 3.429 -3.265 0.014 1.00 0.00 N ATOM 543 CA GLU A 35 4.316 -2.290 -0.597 1.00 0.00 C ATOM 544 C GLU A 35 3.521 -1.209 -1.321 1.00 0.00 C ATOM 545 O GLU A 35 3.919 -0.049 -1.349 1.00 0.00 O ATOM 546 CB GLU A 35 5.348 -2.945 -1.510 1.00 0.00 C ATOM 547 CG GLU A 35 6.372 -3.776 -0.757 1.00 0.00 C ATOM 548 CD GLU A 35 7.467 -4.295 -1.646 1.00 0.00 C ATOM 549 OE1 GLU A 35 8.300 -3.489 -2.118 1.00 0.00 O ATOM 550 OE2 GLU A 35 7.553 -5.512 -1.866 1.00 0.00 O ATOM 0 H GLU A 35 3.496 -4.209 -0.367 1.00 0.00 H new ATOM 0 HA GLU A 35 4.876 -1.809 0.205 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.834 -3.580 -2.231 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.864 -2.171 -2.078 1.00 0.00 H new ATOM 0 HG2 GLU A 35 6.811 -3.172 0.037 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.870 -4.617 -0.278 1.00 0.00 H new ATOM 557 N ARG A 36 2.368 -1.591 -1.850 1.00 0.00 N ATOM 558 CA ARG A 36 1.473 -0.655 -2.517 1.00 0.00 C ATOM 559 C ARG A 36 0.893 0.308 -1.472 1.00 0.00 C ATOM 560 O ARG A 36 0.718 1.509 -1.718 1.00 0.00 O ATOM 561 CB ARG A 36 0.341 -1.429 -3.193 1.00 0.00 C ATOM 562 CG ARG A 36 -0.519 -0.600 -4.122 1.00 0.00 C ATOM 563 CD ARG A 36 -1.670 -1.417 -4.674 1.00 0.00 C ATOM 564 NE ARG A 36 -2.694 -1.702 -3.652 1.00 0.00 N ATOM 565 CZ ARG A 36 -3.541 -2.736 -3.687 1.00 0.00 C ATOM 566 NH1 ARG A 36 -3.288 -3.781 -4.461 1.00 0.00 N ATOM 567 NH2 ARG A 36 -4.606 -2.742 -2.891 1.00 0.00 N ATOM 0 H ARG A 36 2.027 -2.552 -1.830 1.00 0.00 H new ATOM 0 HA ARG A 36 2.019 -0.090 -3.272 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.770 -2.256 -3.758 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.295 -1.865 -2.422 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.908 0.266 -3.587 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.089 -0.221 -4.944 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.128 -0.880 -5.505 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.287 -2.356 -5.074 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.761 -1.063 -2.860 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.444 -3.799 -5.034 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.937 -4.567 -4.484 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.774 -1.960 -2.258 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.255 -3.528 -2.914 1.00 0.00 H new ATOM 581 N LEU A 37 0.613 -0.243 -0.311 1.00 0.00 N ATOM 582 CA LEU A 37 0.087 0.489 0.830 1.00 0.00 C ATOM 583 C LEU A 37 1.129 1.400 1.438 1.00 0.00 C ATOM 584 O LEU A 37 0.827 2.524 1.826 1.00 0.00 O ATOM 585 CB LEU A 37 -0.429 -0.498 1.877 1.00 0.00 C ATOM 586 CG LEU A 37 -1.915 -0.829 1.834 1.00 0.00 C ATOM 587 CD1 LEU A 37 -2.693 0.344 2.346 1.00 0.00 C ATOM 588 CD2 LEU A 37 -2.383 -1.195 0.427 1.00 0.00 C ATOM 0 H LEU A 37 0.747 -1.237 -0.126 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.733 1.117 0.482 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.130 -1.428 1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.198 -0.098 2.864 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.087 -1.701 2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.758 0.114 2.318 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.395 0.558 3.372 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.493 1.214 1.721 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.449 -1.423 0.446 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.203 -0.357 -0.246 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.832 -2.067 0.075 1.00 0.00 H new ATOM 600 N ARG A 38 2.346 0.915 1.494 1.00 0.00 N ATOM 601 CA ARG A 38 3.481 1.639 2.031 1.00 0.00 C ATOM 602 C ARG A 38 3.662 2.960 1.293 1.00 0.00 C ATOM 603 O ARG A 38 3.930 3.994 1.911 1.00 0.00 O ATOM 604 CB ARG A 38 4.727 0.768 1.917 1.00 0.00 C ATOM 605 CG ARG A 38 5.956 1.310 2.607 1.00 0.00 C ATOM 606 CD ARG A 38 7.111 0.348 2.443 1.00 0.00 C ATOM 607 NE ARG A 38 8.306 0.768 3.180 1.00 0.00 N ATOM 608 CZ ARG A 38 9.513 0.200 3.050 1.00 0.00 C ATOM 609 NH1 ARG A 38 9.711 -0.746 2.133 1.00 0.00 N ATOM 610 NH2 ARG A 38 10.527 0.589 3.823 1.00 0.00 N ATOM 0 H ARG A 38 2.584 -0.019 1.159 1.00 0.00 H new ATOM 0 HA ARG A 38 3.308 1.870 3.082 1.00 0.00 H new ATOM 0 HB2 ARG A 38 4.502 -0.215 2.330 1.00 0.00 H new ATOM 0 HB3 ARG A 38 4.956 0.626 0.861 1.00 0.00 H new ATOM 0 HG2 ARG A 38 6.219 2.281 2.188 1.00 0.00 H new ATOM 0 HG3 ARG A 38 5.749 1.465 3.666 1.00 0.00 H new ATOM 0 HD2 ARG A 38 6.806 -0.641 2.786 1.00 0.00 H new ATOM 0 HD3 ARG A 38 7.355 0.257 1.385 1.00 0.00 H new ATOM 0 HE ARG A 38 8.213 1.544 3.835 1.00 0.00 H new ATOM 0 HH11 ARG A 38 8.943 -1.039 1.529 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.630 -1.177 2.035 1.00 0.00 H new ATOM 0 HH21 ARG A 38 10.386 1.322 4.518 1.00 0.00 H new ATOM 0 HH22 ARG A 38 11.443 0.153 3.720 1.00 0.00 H new ATOM 624 N GLU A 39 3.447 2.926 -0.018 1.00 0.00 N ATOM 625 CA GLU A 39 3.514 4.115 -0.859 1.00 0.00 C ATOM 626 C GLU A 39 2.501 5.160 -0.396 1.00 0.00 C ATOM 627 O GLU A 39 2.775 6.349 -0.416 1.00 0.00 O ATOM 628 CB GLU A 39 3.217 3.756 -2.317 1.00 0.00 C ATOM 629 CG GLU A 39 4.164 2.745 -2.934 1.00 0.00 C ATOM 630 CD GLU A 39 3.770 2.366 -4.343 1.00 0.00 C ATOM 631 OE1 GLU A 39 4.236 3.016 -5.305 1.00 0.00 O ATOM 632 OE2 GLU A 39 2.980 1.411 -4.522 1.00 0.00 O ATOM 0 H GLU A 39 3.221 2.072 -0.528 1.00 0.00 H new ATOM 0 HA GLU A 39 4.521 4.523 -0.778 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.201 3.365 -2.380 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.245 4.668 -2.913 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.174 3.155 -2.941 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.188 1.849 -2.314 1.00 0.00 H new ATOM 639 N ARG A 40 1.355 4.698 0.064 1.00 0.00 N ATOM 640 CA ARG A 40 0.269 5.580 0.451 1.00 0.00 C ATOM 641 C ARG A 40 0.443 6.070 1.891 1.00 0.00 C ATOM 642 O ARG A 40 0.305 7.251 2.170 1.00 0.00 O ATOM 643 CB ARG A 40 -1.092 4.861 0.327 1.00 0.00 C ATOM 644 CG ARG A 40 -1.380 4.226 -1.034 1.00 0.00 C ATOM 645 CD ARG A 40 -1.353 5.238 -2.172 1.00 0.00 C ATOM 646 NE ARG A 40 -2.372 6.292 -2.046 1.00 0.00 N ATOM 647 CZ ARG A 40 -2.509 7.322 -2.903 1.00 0.00 C ATOM 648 NH1 ARG A 40 -1.700 7.440 -3.953 1.00 0.00 N ATOM 649 NH2 ARG A 40 -3.458 8.219 -2.712 1.00 0.00 N ATOM 0 H ARG A 40 1.150 3.706 0.180 1.00 0.00 H new ATOM 0 HA ARG A 40 0.291 6.436 -0.224 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.143 4.083 1.089 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.883 5.577 0.549 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.644 3.446 -1.229 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.357 3.743 -1.006 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.367 5.700 -2.213 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.499 4.714 -3.117 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.017 6.239 -1.258 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.969 6.747 -4.114 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.811 8.223 -4.597 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.088 8.133 -1.915 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -3.561 8.999 -3.362 1.00 0.00 H new ATOM 663 N GLU A 41 0.755 5.157 2.787 1.00 0.00 N ATOM 664 CA GLU A 41 0.839 5.476 4.207 1.00 0.00 C ATOM 665 C GLU A 41 2.152 6.177 4.576 1.00 0.00 C ATOM 666 O GLU A 41 2.149 7.196 5.280 1.00 0.00 O ATOM 667 CB GLU A 41 0.688 4.214 5.048 1.00 0.00 C ATOM 668 CG GLU A 41 -0.581 3.415 4.782 1.00 0.00 C ATOM 669 CD GLU A 41 -0.663 2.199 5.663 1.00 0.00 C ATOM 670 OE1 GLU A 41 -1.635 2.069 6.454 1.00 0.00 O ATOM 671 OE2 GLU A 41 0.279 1.375 5.638 1.00 0.00 O ATOM 0 H GLU A 41 0.956 4.183 2.561 1.00 0.00 H new ATOM 0 HA GLU A 41 0.022 6.165 4.419 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.549 3.570 4.869 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.711 4.492 6.102 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.452 4.048 4.951 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.607 3.110 3.736 1.00 0.00 H new ATOM 678 N GLN A 42 3.261 5.653 4.092 1.00 0.00 N ATOM 679 CA GLN A 42 4.568 6.178 4.457 1.00 0.00 C ATOM 680 C GLN A 42 4.981 7.310 3.516 1.00 0.00 C ATOM 681 O GLN A 42 5.812 8.162 3.862 1.00 0.00 O ATOM 682 CB GLN A 42 5.620 5.049 4.464 1.00 0.00 C ATOM 683 CG GLN A 42 7.014 5.510 4.857 1.00 0.00 C ATOM 684 CD GLN A 42 8.041 4.406 4.903 1.00 0.00 C ATOM 685 OE1 GLN A 42 7.961 3.412 4.175 1.00 0.00 O ATOM 686 NE2 GLN A 42 9.011 4.571 5.741 1.00 0.00 N ATOM 0 H GLN A 42 3.286 4.865 3.445 1.00 0.00 H new ATOM 0 HA GLN A 42 4.505 6.589 5.464 1.00 0.00 H new ATOM 0 HB2 GLN A 42 5.298 4.269 5.154 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.663 4.599 3.472 1.00 0.00 H new ATOM 0 HG2 GLN A 42 7.346 6.270 4.150 1.00 0.00 H new ATOM 0 HG3 GLN A 42 6.964 5.986 5.836 1.00 0.00 H new ATOM 0 HE21 GLN A 42 9.043 5.406 6.326 1.00 0.00 H new ATOM 0 HE22 GLN A 42 9.745 3.866 5.817 1.00 0.00 H new ATOM 695 N GLY A 43 4.396 7.336 2.360 1.00 0.00 N ATOM 696 CA GLY A 43 4.712 8.363 1.417 1.00 0.00 C ATOM 697 C GLY A 43 3.496 9.159 1.051 1.00 0.00 C ATOM 698 O GLY A 43 2.534 9.222 1.816 1.00 0.00 O ATOM 0 H GLY A 43 3.699 6.660 2.047 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.470 9.025 1.837 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.141 7.917 0.520 1.00 0.00 H new ATOM 702 N ARG A 44 3.527 9.771 -0.102 1.00 0.00 N ATOM 703 CA ARG A 44 2.389 10.535 -0.600 1.00 0.00 C ATOM 704 C ARG A 44 1.926 9.860 -1.865 1.00 0.00 C ATOM 705 O ARG A 44 1.274 10.454 -2.723 1.00 0.00 O ATOM 706 CB ARG A 44 2.812 11.988 -0.899 1.00 0.00 C ATOM 707 CG ARG A 44 3.509 12.674 0.264 1.00 0.00 C ATOM 708 CD ARG A 44 2.655 12.654 1.519 1.00 0.00 C ATOM 709 NE ARG A 44 3.404 13.104 2.681 1.00 0.00 N ATOM 710 CZ ARG A 44 3.309 12.576 3.904 1.00 0.00 C ATOM 711 NH1 ARG A 44 2.378 11.662 4.184 1.00 0.00 N ATOM 712 NH2 ARG A 44 4.128 12.985 4.855 1.00 0.00 N ATOM 0 H ARG A 44 4.332 9.761 -0.728 1.00 0.00 H new ATOM 0 HA ARG A 44 1.590 10.567 0.140 1.00 0.00 H new ATOM 0 HB2 ARG A 44 3.476 11.993 -1.763 1.00 0.00 H new ATOM 0 HB3 ARG A 44 1.929 12.565 -1.173 1.00 0.00 H new ATOM 0 HG2 ARG A 44 4.460 12.179 0.462 1.00 0.00 H new ATOM 0 HG3 ARG A 44 3.737 13.705 -0.005 1.00 0.00 H new ATOM 0 HD2 ARG A 44 1.783 13.293 1.377 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.285 11.643 1.692 1.00 0.00 H new ATOM 0 HE ARG A 44 4.051 13.882 2.552 1.00 0.00 H new ATOM 0 HH11 ARG A 44 1.727 11.358 3.460 1.00 0.00 H new ATOM 0 HH12 ARG A 44 2.317 11.267 5.122 1.00 0.00 H new ATOM 0 HH21 ARG A 44 4.827 13.700 4.653 1.00 0.00 H new ATOM 0 HH22 ARG A 44 4.062 12.586 5.792 1.00 0.00 H new ATOM 726 N GLY A 45 2.242 8.596 -1.947 1.00 0.00 N ATOM 727 CA GLY A 45 2.028 7.841 -3.131 1.00 0.00 C ATOM 728 C GLY A 45 3.269 7.943 -3.951 1.00 0.00 C ATOM 729 O GLY A 45 4.072 7.004 -4.024 1.00 0.00 O ATOM 0 H GLY A 45 2.658 8.065 -1.182 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.811 6.800 -2.890 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.170 8.226 -3.682 1.00 0.00 H new ATOM 733 N GLU A 46 3.457 9.102 -4.486 1.00 0.00 N ATOM 734 CA GLU A 46 4.601 9.468 -5.241 1.00 0.00 C ATOM 735 C GLU A 46 4.578 10.964 -5.321 1.00 0.00 C ATOM 736 O GLU A 46 3.500 11.561 -5.277 1.00 0.00 O ATOM 737 CB GLU A 46 4.571 8.846 -6.650 1.00 0.00 C ATOM 738 CG GLU A 46 5.772 9.209 -7.520 1.00 0.00 C ATOM 739 CD GLU A 46 7.087 8.852 -6.873 1.00 0.00 C ATOM 740 OE1 GLU A 46 7.550 7.712 -7.028 1.00 0.00 O ATOM 741 OE2 GLU A 46 7.680 9.712 -6.186 1.00 0.00 O ATOM 0 H GLU A 46 2.778 9.858 -4.402 1.00 0.00 H new ATOM 0 HA GLU A 46 5.513 9.103 -4.768 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.520 7.761 -6.555 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.660 9.165 -7.156 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.691 8.694 -8.477 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.753 10.278 -7.730 1.00 0.00 H new ATOM 748 N ASP A 47 5.716 11.565 -5.401 1.00 0.00 N ATOM 749 CA ASP A 47 5.801 12.990 -5.514 1.00 0.00 C ATOM 750 C ASP A 47 5.564 13.385 -6.943 1.00 0.00 C ATOM 751 O ASP A 47 6.469 13.337 -7.785 1.00 0.00 O ATOM 752 CB ASP A 47 7.132 13.534 -4.988 1.00 0.00 C ATOM 753 CG ASP A 47 7.207 13.531 -3.484 1.00 0.00 C ATOM 754 OD1 ASP A 47 7.027 14.609 -2.866 1.00 0.00 O ATOM 755 OD2 ASP A 47 7.447 12.462 -2.877 1.00 0.00 O ATOM 0 H ASP A 47 6.617 11.087 -5.390 1.00 0.00 H new ATOM 0 HA ASP A 47 5.029 13.436 -4.887 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.949 12.935 -5.390 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.274 14.551 -5.353 1.00 0.00 H new ATOM 760 N VAL A 48 4.339 13.695 -7.226 1.00 0.00 N ATOM 761 CA VAL A 48 3.899 14.044 -8.544 1.00 0.00 C ATOM 762 C VAL A 48 2.565 14.774 -8.425 1.00 0.00 C ATOM 763 O VAL A 48 1.748 14.453 -7.554 1.00 0.00 O ATOM 764 CB VAL A 48 3.775 12.768 -9.463 1.00 0.00 C ATOM 765 CG1 VAL A 48 2.759 11.765 -8.933 1.00 0.00 C ATOM 766 CG2 VAL A 48 3.471 13.138 -10.908 1.00 0.00 C ATOM 0 H VAL A 48 3.595 13.714 -6.529 1.00 0.00 H new ATOM 0 HA VAL A 48 4.633 14.696 -9.016 1.00 0.00 H new ATOM 0 HB VAL A 48 4.750 12.281 -9.440 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.713 10.906 -9.602 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.059 11.434 -7.939 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.777 12.236 -8.878 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.394 12.231 -11.507 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.529 13.684 -10.953 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.273 13.764 -11.300 1.00 0.00 H new ATOM 776 N ASP A 49 2.370 15.762 -9.242 1.00 0.00 N ATOM 777 CA ASP A 49 1.161 16.551 -9.220 1.00 0.00 C ATOM 778 C ASP A 49 0.290 16.186 -10.400 1.00 0.00 C ATOM 779 O ASP A 49 0.614 16.579 -11.538 1.00 0.00 O ATOM 780 CB ASP A 49 1.493 18.040 -9.215 1.00 0.00 C ATOM 781 CG ASP A 49 0.269 18.924 -9.242 1.00 0.00 C ATOM 782 OD1 ASP A 49 0.071 19.652 -10.240 1.00 0.00 O ATOM 783 OD2 ASP A 49 -0.508 18.927 -8.266 1.00 0.00 O ATOM 784 OXT ASP A 49 -0.708 15.466 -10.212 1.00 0.00 O ATOM 0 H ASP A 49 3.045 16.052 -9.950 1.00 0.00 H new ATOM 0 HA ASP A 49 0.609 16.334 -8.306 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.080 18.271 -8.326 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.117 18.269 -10.079 1.00 0.00 H new TER 789 ASP A 49