USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 470 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 31 HIS : no HD1:sc= -0.195 K(o=-0.3,f=-0.95) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -87:sc= -0.302 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0288 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 161:sc= -1.66 (180deg=-2.05!) USER MOD Single : A 32 ASN : amide:sc= -0.0455 X(o=-0.045,f=-0.36) USER MOD Single : A 39 MET CE :methyl -124:sc= -0.245 (180deg=-3.07!) USER MOD Single : A 43 ASN : amide:sc= 2.39 K(o=2.4,f=-7.4!) USER MOD Single : A 46 THR OG1 : rot -40:sc= 0.54 USER MOD Single : A 49 GLN : amide:sc= 0.375 K(o=0.38,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 32 N ARG A 3 -8.734 -5.506 -7.328 1.00 0.00 N ATOM 33 CA ARG A 3 -7.663 -6.130 -6.582 1.00 0.00 C ATOM 34 C ARG A 3 -7.224 -5.126 -5.544 1.00 0.00 C ATOM 35 O ARG A 3 -6.895 -3.989 -5.887 1.00 0.00 O ATOM 36 CB ARG A 3 -6.540 -6.439 -7.573 1.00 0.00 C ATOM 37 CG ARG A 3 -5.242 -6.918 -6.912 1.00 0.00 C ATOM 38 CD ARG A 3 -5.265 -8.387 -6.570 1.00 0.00 C ATOM 39 NE ARG A 3 -5.824 -8.698 -5.241 1.00 0.00 N ATOM 40 CZ ARG A 3 -5.785 -9.931 -4.721 1.00 0.00 C ATOM 41 NH1 ARG A 3 -5.268 -10.947 -5.403 1.00 0.00 N ATOM 42 NH2 ARG A 3 -6.254 -10.147 -3.500 1.00 0.00 N ATOM 0 HA ARG A 3 -7.958 -7.056 -6.089 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.884 -7.203 -8.270 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.329 -5.544 -8.159 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -4.405 -6.719 -7.581 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.068 -6.341 -6.004 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.846 -8.914 -7.327 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.248 -8.775 -6.622 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.255 -7.948 -4.700 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.892 -10.794 -6.339 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.247 -11.880 -4.991 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.643 -9.375 -2.959 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.226 -11.085 -3.101 1.00 0.00 H new ATOM 56 N ARG A 4 -7.208 -5.522 -4.275 1.00 0.00 N ATOM 57 CA ARG A 4 -6.820 -4.653 -3.182 1.00 0.00 C ATOM 58 C ARG A 4 -5.874 -5.377 -2.238 1.00 0.00 C ATOM 59 O ARG A 4 -5.756 -6.601 -2.282 1.00 0.00 O ATOM 60 CB ARG A 4 -8.106 -4.195 -2.487 1.00 0.00 C ATOM 61 CG ARG A 4 -8.975 -3.368 -3.456 1.00 0.00 C ATOM 62 CD ARG A 4 -9.828 -2.320 -2.760 1.00 0.00 C ATOM 63 NE ARG A 4 -11.171 -2.764 -2.381 1.00 0.00 N ATOM 64 CZ ARG A 4 -12.111 -1.962 -1.869 1.00 0.00 C ATOM 65 NH1 ARG A 4 -11.768 -0.795 -1.336 1.00 0.00 N ATOM 66 NH2 ARG A 4 -13.389 -2.318 -1.893 1.00 0.00 N ATOM 0 H ARG A 4 -7.467 -6.463 -3.980 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.275 -3.780 -3.542 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.666 -5.062 -2.136 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.860 -3.598 -1.609 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.328 -2.875 -4.182 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.625 -4.042 -4.014 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.306 -1.986 -1.863 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.920 -1.455 -3.416 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.405 -3.748 -2.516 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.789 -0.511 -1.317 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.484 -0.183 -0.945 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.662 -3.210 -2.305 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.098 -1.699 -1.500 1.00 0.00 H new ATOM 80 N VAL A 5 -5.235 -4.621 -1.355 1.00 0.00 N ATOM 81 CA VAL A 5 -4.425 -5.148 -0.267 1.00 0.00 C ATOM 82 C VAL A 5 -4.680 -4.275 0.963 1.00 0.00 C ATOM 83 O VAL A 5 -5.208 -3.162 0.839 1.00 0.00 O ATOM 84 CB VAL A 5 -2.932 -5.232 -0.658 1.00 0.00 C ATOM 85 CG1 VAL A 5 -2.665 -6.250 -1.775 1.00 0.00 C ATOM 86 CG2 VAL A 5 -2.341 -3.880 -1.067 1.00 0.00 C ATOM 0 H VAL A 5 -5.267 -3.602 -1.377 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.709 -6.175 -0.037 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.434 -5.568 0.252 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.600 -6.265 -2.007 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.979 -7.241 -1.447 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.226 -5.968 -2.666 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.291 -4.007 -1.330 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.886 -3.490 -1.927 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.425 -3.180 -0.236 1.00 0.00 H new ATOM 96 N ARG A 6 -4.357 -4.766 2.158 1.00 0.00 N ATOM 97 CA ARG A 6 -4.642 -4.071 3.418 1.00 0.00 C ATOM 98 C ARG A 6 -3.426 -4.250 4.337 1.00 0.00 C ATOM 99 O ARG A 6 -2.927 -5.363 4.459 1.00 0.00 O ATOM 100 CB ARG A 6 -5.984 -4.632 3.943 1.00 0.00 C ATOM 101 CG ARG A 6 -6.566 -3.959 5.191 1.00 0.00 C ATOM 102 CD ARG A 6 -7.909 -4.603 5.600 1.00 0.00 C ATOM 103 NE ARG A 6 -9.060 -4.132 4.791 1.00 0.00 N ATOM 104 CZ ARG A 6 -10.288 -3.904 5.280 1.00 0.00 C ATOM 105 NH1 ARG A 6 -10.702 -4.462 6.410 1.00 0.00 N ATOM 106 NH2 ARG A 6 -11.124 -3.109 4.622 1.00 0.00 N ATOM 0 H ARG A 6 -3.887 -5.663 2.283 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.776 -2.993 3.328 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.720 -4.560 3.142 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.850 -5.692 4.159 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.856 -4.039 6.014 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.713 -2.896 4.999 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.827 -5.686 5.506 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.101 -4.388 6.651 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.907 -3.971 3.796 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.081 -5.082 6.930 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.641 -4.271 6.759 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.832 -2.674 3.747 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.058 -2.934 4.991 1.00 0.00 H new ATOM 120 N ALA A 7 -2.894 -3.173 4.925 1.00 0.00 N ATOM 121 CA ALA A 7 -1.707 -3.234 5.781 1.00 0.00 C ATOM 122 C ALA A 7 -2.063 -3.906 7.101 1.00 0.00 C ATOM 123 O ALA A 7 -2.907 -3.383 7.838 1.00 0.00 O ATOM 124 CB ALA A 7 -1.149 -1.831 6.064 1.00 0.00 C ATOM 0 H ALA A 7 -3.276 -2.233 4.820 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.944 -3.810 5.258 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.269 -1.911 6.702 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.874 -1.353 5.124 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.908 -1.232 6.567 1.00 0.00 H new ATOM 130 N ILE A 8 -1.384 -5.004 7.438 1.00 0.00 N ATOM 131 CA ILE A 8 -1.544 -5.651 8.739 1.00 0.00 C ATOM 132 C ILE A 8 -0.471 -5.206 9.742 1.00 0.00 C ATOM 133 O ILE A 8 -0.548 -5.609 10.901 1.00 0.00 O ATOM 134 CB ILE A 8 -1.697 -7.188 8.629 1.00 0.00 C ATOM 135 CG1 ILE A 8 -0.411 -7.961 8.251 1.00 0.00 C ATOM 136 CG2 ILE A 8 -2.911 -7.533 7.743 1.00 0.00 C ATOM 137 CD1 ILE A 8 -0.241 -8.258 6.761 1.00 0.00 C ATOM 0 H ILE A 8 -0.714 -5.465 6.823 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.492 -5.304 9.150 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.890 -7.551 9.638 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.451 -7.387 8.591 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.401 -8.905 8.796 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.012 -8.616 7.670 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.815 -7.113 8.184 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.765 -7.114 6.747 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.690 -8.802 6.602 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.078 -8.863 6.413 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.213 -7.321 6.204 1.00 0.00 H new ATOM 149 N LEU A 9 0.489 -4.357 9.355 1.00 0.00 N ATOM 150 CA LEU A 9 1.513 -3.734 10.206 1.00 0.00 C ATOM 151 C LEU A 9 1.941 -2.413 9.551 1.00 0.00 C ATOM 152 O LEU A 9 1.750 -2.254 8.345 1.00 0.00 O ATOM 153 CB LEU A 9 2.727 -4.684 10.317 1.00 0.00 C ATOM 154 CG LEU A 9 2.659 -5.683 11.494 1.00 0.00 C ATOM 155 CD1 LEU A 9 3.074 -7.091 11.054 1.00 0.00 C ATOM 156 CD2 LEU A 9 3.526 -5.245 12.676 1.00 0.00 C ATOM 0 H LEU A 9 0.578 -4.069 8.381 1.00 0.00 H new ATOM 0 HA LEU A 9 1.120 -3.544 11.205 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.819 -5.245 9.387 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.632 -4.085 10.418 1.00 0.00 H new ATOM 0 HG LEU A 9 1.619 -5.699 11.820 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.015 -7.770 11.905 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.405 -7.438 10.266 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.097 -7.068 10.678 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.445 -5.979 13.478 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.565 -5.169 12.357 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.186 -4.274 13.037 1.00 0.00 H new ATOM 168 N PRO A 10 2.497 -1.462 10.321 1.00 0.00 N ATOM 169 CA PRO A 10 2.949 -0.169 9.819 1.00 0.00 C ATOM 170 C PRO A 10 4.303 -0.294 9.107 1.00 0.00 C ATOM 171 O PRO A 10 5.058 -1.231 9.370 1.00 0.00 O ATOM 172 CB PRO A 10 3.054 0.702 11.076 1.00 0.00 C ATOM 173 CG PRO A 10 3.455 -0.289 12.165 1.00 0.00 C ATOM 174 CD PRO A 10 2.775 -1.582 11.745 1.00 0.00 C ATOM 0 HA PRO A 10 2.271 0.254 9.078 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.798 1.490 10.957 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.107 1.190 11.306 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.537 -0.406 12.221 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.118 0.039 13.148 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.417 -2.440 11.943 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.854 -1.736 12.308 1.00 0.00 H new ATOM 182 N TYR A 11 4.640 0.676 8.258 1.00 0.00 N ATOM 183 CA TYR A 11 5.910 0.785 7.545 1.00 0.00 C ATOM 184 C TYR A 11 6.267 2.272 7.459 1.00 0.00 C ATOM 185 O TYR A 11 5.438 3.133 7.777 1.00 0.00 O ATOM 186 CB TYR A 11 5.777 0.134 6.157 1.00 0.00 C ATOM 187 CG TYR A 11 7.072 -0.022 5.373 1.00 0.00 C ATOM 188 CD1 TYR A 11 7.941 -1.100 5.624 1.00 0.00 C ATOM 189 CD2 TYR A 11 7.409 0.906 4.371 1.00 0.00 C ATOM 190 CE1 TYR A 11 9.120 -1.262 4.872 1.00 0.00 C ATOM 191 CE2 TYR A 11 8.596 0.758 3.630 1.00 0.00 C ATOM 192 CZ TYR A 11 9.462 -0.326 3.874 1.00 0.00 C ATOM 193 OH TYR A 11 10.646 -0.445 3.218 1.00 0.00 O ATOM 0 H TYR A 11 4.004 1.443 8.039 1.00 0.00 H new ATOM 0 HA TYR A 11 6.711 0.261 8.066 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.328 -0.851 6.280 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.083 0.729 5.562 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.701 -1.810 6.401 1.00 0.00 H new ATOM 0 HD2 TYR A 11 6.752 1.739 4.169 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.766 -2.107 5.060 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.845 1.481 2.868 1.00 0.00 H new ATOM 0 HH TYR A 11 10.730 0.277 2.561 1.00 0.00 H new ATOM 203 N THR A 12 7.494 2.603 7.067 1.00 0.00 N ATOM 204 CA THR A 12 7.939 3.980 6.936 1.00 0.00 C ATOM 205 C THR A 12 8.705 4.105 5.630 1.00 0.00 C ATOM 206 O THR A 12 9.446 3.204 5.236 1.00 0.00 O ATOM 207 CB THR A 12 8.730 4.433 8.171 1.00 0.00 C ATOM 208 OG1 THR A 12 9.100 5.801 8.074 1.00 0.00 O ATOM 209 CG2 THR A 12 9.991 3.605 8.347 1.00 0.00 C ATOM 0 H THR A 12 8.210 1.916 6.831 1.00 0.00 H new ATOM 0 HA THR A 12 7.088 4.660 6.894 1.00 0.00 H new ATOM 0 HB THR A 12 8.076 4.293 9.032 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.601 6.062 8.875 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.531 3.948 9.229 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.723 2.556 8.471 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.625 3.716 7.467 1.00 0.00 H new ATOM 217 N LYS A 13 8.528 5.255 4.993 1.00 0.00 N ATOM 218 CA LYS A 13 9.130 5.565 3.705 1.00 0.00 C ATOM 219 C LYS A 13 10.541 6.093 3.853 1.00 0.00 C ATOM 220 O LYS A 13 10.877 6.708 4.867 1.00 0.00 O ATOM 221 CB LYS A 13 8.234 6.504 2.874 1.00 0.00 C ATOM 222 CG LYS A 13 8.216 7.997 3.266 1.00 0.00 C ATOM 223 CD LYS A 13 7.751 8.836 2.066 1.00 0.00 C ATOM 224 CE LYS A 13 7.968 10.342 2.219 1.00 0.00 C ATOM 225 NZ LYS A 13 6.906 11.006 3.011 1.00 0.00 N ATOM 0 H LYS A 13 7.952 6.011 5.364 1.00 0.00 H new ATOM 0 HA LYS A 13 9.209 4.631 3.149 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.546 6.433 1.832 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.212 6.129 2.927 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.548 8.153 4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 13 9.210 8.313 3.581 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.278 8.495 1.175 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.690 8.650 1.899 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.932 10.517 2.697 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.014 10.798 1.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.109 12.024 3.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.987 10.867 2.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.876 10.594 3.966 1.00 0.00 H new ATOM 239 N VAL A 14 11.331 5.938 2.801 1.00 0.00 N ATOM 240 CA VAL A 14 12.546 6.703 2.595 1.00 0.00 C ATOM 241 C VAL A 14 12.132 8.186 2.469 1.00 0.00 C ATOM 242 O VAL A 14 11.095 8.503 1.887 1.00 0.00 O ATOM 243 CB VAL A 14 13.313 6.113 1.379 1.00 0.00 C ATOM 244 CG1 VAL A 14 12.474 5.391 0.318 1.00 0.00 C ATOM 245 CG2 VAL A 14 14.459 7.005 0.908 1.00 0.00 C ATOM 0 H VAL A 14 11.141 5.267 2.057 1.00 0.00 H new ATOM 0 HA VAL A 14 13.250 6.642 3.425 1.00 0.00 H new ATOM 0 HB VAL A 14 13.830 5.235 1.767 1.00 0.00 H new ATOM 0 HG11 VAL A 14 13.126 5.027 -0.476 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.955 4.549 0.776 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.744 6.083 -0.101 1.00 0.00 H new ATOM 0 HG21 VAL A 14 14.956 6.540 0.057 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.065 7.977 0.611 1.00 0.00 H new ATOM 0 HG23 VAL A 14 15.175 7.136 1.719 1.00 0.00 H new ATOM 255 N PRO A 15 12.873 9.137 3.048 1.00 0.00 N ATOM 256 CA PRO A 15 12.624 10.553 2.820 1.00 0.00 C ATOM 257 C PRO A 15 13.092 10.917 1.403 1.00 0.00 C ATOM 258 O PRO A 15 14.090 10.380 0.928 1.00 0.00 O ATOM 259 CB PRO A 15 13.410 11.269 3.924 1.00 0.00 C ATOM 260 CG PRO A 15 14.540 10.299 4.262 1.00 0.00 C ATOM 261 CD PRO A 15 13.974 8.924 3.960 1.00 0.00 C ATOM 0 HA PRO A 15 11.573 10.839 2.868 1.00 0.00 H new ATOM 0 HB2 PRO A 15 13.797 12.228 3.580 1.00 0.00 H new ATOM 0 HB3 PRO A 15 12.784 11.471 4.793 1.00 0.00 H new ATOM 0 HG2 PRO A 15 15.428 10.502 3.663 1.00 0.00 H new ATOM 0 HG3 PRO A 15 14.835 10.384 5.308 1.00 0.00 H new ATOM 0 HD2 PRO A 15 14.731 8.280 3.513 1.00 0.00 H new ATOM 0 HD3 PRO A 15 13.635 8.433 4.872 1.00 0.00 H new ATOM 269 N ASP A 16 12.407 11.858 0.752 1.00 0.00 N ATOM 270 CA ASP A 16 12.727 12.382 -0.580 1.00 0.00 C ATOM 271 C ASP A 16 12.643 11.299 -1.658 1.00 0.00 C ATOM 272 O ASP A 16 13.596 11.053 -2.404 1.00 0.00 O ATOM 273 CB ASP A 16 14.074 13.127 -0.558 1.00 0.00 C ATOM 274 CG ASP A 16 14.217 14.182 -1.652 1.00 0.00 C ATOM 275 OD1 ASP A 16 13.271 14.415 -2.434 1.00 0.00 O ATOM 276 OD2 ASP A 16 15.201 14.956 -1.557 1.00 0.00 O ATOM 0 H ASP A 16 11.578 12.296 1.154 1.00 0.00 H new ATOM 0 HA ASP A 16 11.968 13.115 -0.855 1.00 0.00 H new ATOM 0 HB2 ASP A 16 14.197 13.606 0.413 1.00 0.00 H new ATOM 0 HB3 ASP A 16 14.881 12.401 -0.660 1.00 0.00 H new ATOM 281 N THR A 17 11.509 10.591 -1.678 1.00 0.00 N ATOM 282 CA THR A 17 11.206 9.478 -2.582 1.00 0.00 C ATOM 283 C THR A 17 9.714 9.468 -2.927 1.00 0.00 C ATOM 284 O THR A 17 8.910 10.225 -2.357 1.00 0.00 O ATOM 285 CB THR A 17 11.625 8.155 -1.914 1.00 0.00 C ATOM 286 OG1 THR A 17 10.931 8.055 -0.703 1.00 0.00 O ATOM 287 CG2 THR A 17 13.134 8.056 -1.822 1.00 0.00 C ATOM 0 H THR A 17 10.742 10.788 -1.035 1.00 0.00 H new ATOM 0 HA THR A 17 11.764 9.597 -3.511 1.00 0.00 H new ATOM 0 HB THR A 17 11.350 7.284 -2.508 1.00 0.00 H new ATOM 0 HG1 THR A 17 11.441 8.503 0.004 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.409 7.114 -1.347 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.563 8.096 -2.823 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.518 8.886 -1.229 1.00 0.00 H new ATOM 295 N ASP A 18 9.338 8.568 -3.838 1.00 0.00 N ATOM 296 CA ASP A 18 7.984 8.461 -4.376 1.00 0.00 C ATOM 297 C ASP A 18 7.089 7.618 -3.452 1.00 0.00 C ATOM 298 O ASP A 18 5.878 7.547 -3.661 1.00 0.00 O ATOM 299 CB ASP A 18 8.042 7.853 -5.790 1.00 0.00 C ATOM 300 CG ASP A 18 8.998 8.597 -6.724 1.00 0.00 C ATOM 301 OD1 ASP A 18 9.003 9.846 -6.737 1.00 0.00 O ATOM 302 OD2 ASP A 18 9.814 7.936 -7.412 1.00 0.00 O ATOM 0 H ASP A 18 9.981 7.880 -4.229 1.00 0.00 H new ATOM 0 HA ASP A 18 7.546 9.457 -4.434 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.352 6.810 -5.718 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.042 7.859 -6.223 1.00 0.00 H new ATOM 307 N GLU A 19 7.670 6.966 -2.441 1.00 0.00 N ATOM 308 CA GLU A 19 7.008 6.141 -1.435 1.00 0.00 C ATOM 309 C GLU A 19 6.128 6.994 -0.501 1.00 0.00 C ATOM 310 O GLU A 19 6.138 8.230 -0.556 1.00 0.00 O ATOM 311 CB GLU A 19 8.083 5.406 -0.623 1.00 0.00 C ATOM 312 CG GLU A 19 8.691 4.190 -1.331 1.00 0.00 C ATOM 313 CD GLU A 19 9.769 3.529 -0.463 1.00 0.00 C ATOM 314 OE1 GLU A 19 9.578 3.428 0.778 1.00 0.00 O ATOM 315 OE2 GLU A 19 10.810 3.120 -1.019 1.00 0.00 O ATOM 0 H GLU A 19 8.679 7.005 -2.297 1.00 0.00 H new ATOM 0 HA GLU A 19 6.355 5.425 -1.934 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.882 6.107 -0.382 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.648 5.081 0.322 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.907 3.467 -1.557 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.124 4.498 -2.283 1.00 0.00 H new ATOM 322 N ILE A 20 5.371 6.329 0.379 1.00 0.00 N ATOM 323 CA ILE A 20 4.349 6.891 1.263 1.00 0.00 C ATOM 324 C ILE A 20 4.327 6.077 2.577 1.00 0.00 C ATOM 325 O ILE A 20 4.282 4.845 2.536 1.00 0.00 O ATOM 326 CB ILE A 20 2.989 6.930 0.516 1.00 0.00 C ATOM 327 CG1 ILE A 20 2.608 5.582 -0.149 1.00 0.00 C ATOM 328 CG2 ILE A 20 3.003 8.047 -0.548 1.00 0.00 C ATOM 329 CD1 ILE A 20 1.312 5.623 -0.964 1.00 0.00 C ATOM 0 H ILE A 20 5.463 5.320 0.499 1.00 0.00 H new ATOM 0 HA ILE A 20 4.573 7.922 1.537 1.00 0.00 H new ATOM 0 HB ILE A 20 2.230 7.132 1.272 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.423 5.269 -0.801 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.511 4.823 0.627 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.045 8.067 -1.067 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.174 9.009 -0.064 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.801 7.856 -1.266 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.121 4.640 -1.394 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.482 5.903 -0.315 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.409 6.356 -1.765 1.00 0.00 H new ATOM 341 N SER A 21 4.455 6.740 3.732 1.00 0.00 N ATOM 342 CA SER A 21 4.619 6.136 5.065 1.00 0.00 C ATOM 343 C SER A 21 3.275 5.974 5.775 1.00 0.00 C ATOM 344 O SER A 21 2.582 6.975 5.956 1.00 0.00 O ATOM 345 CB SER A 21 5.543 6.997 5.942 1.00 0.00 C ATOM 346 OG SER A 21 5.480 8.389 5.679 1.00 0.00 O ATOM 0 H SER A 21 4.447 7.759 3.768 1.00 0.00 H new ATOM 0 HA SER A 21 5.063 5.152 4.917 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.291 6.827 6.989 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.571 6.661 5.803 1.00 0.00 H new ATOM 0 HG SER A 21 6.094 8.863 6.278 1.00 0.00 H new ATOM 352 N PHE A 22 2.917 4.773 6.239 1.00 0.00 N ATOM 353 CA PHE A 22 1.582 4.500 6.788 1.00 0.00 C ATOM 354 C PHE A 22 1.562 3.413 7.849 1.00 0.00 C ATOM 355 O PHE A 22 2.466 2.594 8.027 1.00 0.00 O ATOM 356 CB PHE A 22 0.619 4.037 5.687 1.00 0.00 C ATOM 357 CG PHE A 22 0.420 4.962 4.524 1.00 0.00 C ATOM 358 CD1 PHE A 22 0.031 6.299 4.718 1.00 0.00 C ATOM 359 CD2 PHE A 22 0.528 4.443 3.229 1.00 0.00 C ATOM 360 CE1 PHE A 22 -0.218 7.122 3.612 1.00 0.00 C ATOM 361 CE2 PHE A 22 0.201 5.245 2.135 1.00 0.00 C ATOM 362 CZ PHE A 22 -0.153 6.592 2.315 1.00 0.00 C ATOM 0 H PHE A 22 3.540 3.965 6.246 1.00 0.00 H new ATOM 0 HA PHE A 22 1.277 5.446 7.235 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.978 3.082 5.303 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.354 3.852 6.143 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.076 6.691 5.719 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.863 3.427 3.077 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.460 8.164 3.758 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.220 4.826 1.140 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.374 7.215 1.461 1.00 0.00 H new ATOM 372 N LEU A 23 0.404 3.356 8.492 1.00 0.00 N ATOM 373 CA LEU A 23 0.111 2.646 9.713 1.00 0.00 C ATOM 374 C LEU A 23 -0.367 1.225 9.395 1.00 0.00 C ATOM 375 O LEU A 23 -0.579 0.865 8.233 1.00 0.00 O ATOM 376 CB LEU A 23 -0.972 3.462 10.443 1.00 0.00 C ATOM 377 CG LEU A 23 -0.545 4.926 10.719 1.00 0.00 C ATOM 378 CD1 LEU A 23 -1.784 5.814 10.805 1.00 0.00 C ATOM 379 CD2 LEU A 23 0.346 5.026 11.958 1.00 0.00 C ATOM 0 H LEU A 23 -0.416 3.848 8.138 1.00 0.00 H new ATOM 0 HA LEU A 23 0.994 2.543 10.344 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.884 3.462 9.845 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.211 2.975 11.388 1.00 0.00 H new ATOM 0 HG LEU A 23 0.063 5.285 9.889 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.481 6.843 10.999 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.331 5.768 9.863 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.426 5.466 11.614 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.626 6.067 12.121 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.197 4.656 12.828 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.245 4.427 11.809 1.00 0.00 H new ATOM 391 N LYS A 24 -0.570 0.408 10.430 1.00 0.00 N ATOM 392 CA LYS A 24 -1.465 -0.743 10.347 1.00 0.00 C ATOM 393 C LYS A 24 -2.881 -0.244 10.018 1.00 0.00 C ATOM 394 O LYS A 24 -3.242 0.870 10.404 1.00 0.00 O ATOM 395 CB LYS A 24 -1.428 -1.458 11.708 1.00 0.00 C ATOM 396 CG LYS A 24 -2.263 -2.741 11.769 1.00 0.00 C ATOM 397 CD LYS A 24 -2.032 -3.485 13.091 1.00 0.00 C ATOM 398 CE LYS A 24 -2.761 -4.826 13.036 1.00 0.00 C ATOM 399 NZ LYS A 24 -2.876 -5.483 14.352 1.00 0.00 N ATOM 0 H LYS A 24 -0.123 0.525 11.339 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.160 -1.439 9.565 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.393 -1.700 11.950 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.783 -0.771 12.476 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.320 -2.496 11.665 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.002 -3.389 10.932 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.966 -3.642 13.254 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.399 -2.890 13.928 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.759 -4.672 12.626 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.234 -5.490 12.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.380 -6.387 14.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.926 -5.659 14.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.404 -4.867 15.003 1.00 0.00 H new ATOM 413 N GLY A 25 -3.696 -1.083 9.380 1.00 0.00 N ATOM 414 CA GLY A 25 -5.128 -0.855 9.248 1.00 0.00 C ATOM 415 C GLY A 25 -5.492 0.138 8.145 1.00 0.00 C ATOM 416 O GLY A 25 -6.664 0.505 8.032 1.00 0.00 O ATOM 0 H GLY A 25 -3.376 -1.945 8.938 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.621 -1.806 9.046 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.518 -0.489 10.198 1.00 0.00 H new ATOM 420 N ASP A 26 -4.535 0.584 7.328 1.00 0.00 N ATOM 421 CA ASP A 26 -4.839 1.286 6.083 1.00 0.00 C ATOM 422 C ASP A 26 -5.059 0.262 4.975 1.00 0.00 C ATOM 423 O ASP A 26 -4.608 -0.885 5.076 1.00 0.00 O ATOM 424 CB ASP A 26 -3.748 2.323 5.738 1.00 0.00 C ATOM 425 CG ASP A 26 -4.122 3.751 6.164 1.00 0.00 C ATOM 426 OD1 ASP A 26 -5.310 4.042 6.446 1.00 0.00 O ATOM 427 OD2 ASP A 26 -3.236 4.631 6.190 1.00 0.00 O ATOM 0 H ASP A 26 -3.538 0.469 7.510 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.758 1.860 6.200 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.816 2.037 6.225 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.565 2.306 4.664 1.00 0.00 H new ATOM 432 N MET A 27 -5.784 0.654 3.928 1.00 0.00 N ATOM 433 CA MET A 27 -6.154 -0.210 2.829 1.00 0.00 C ATOM 434 C MET A 27 -5.900 0.515 1.519 1.00 0.00 C ATOM 435 O MET A 27 -6.046 1.735 1.413 1.00 0.00 O ATOM 436 CB MET A 27 -7.615 -0.644 2.972 1.00 0.00 C ATOM 437 CG MET A 27 -7.891 -1.774 1.993 1.00 0.00 C ATOM 438 SD MET A 27 -9.531 -2.504 2.058 1.00 0.00 S ATOM 439 CE MET A 27 -9.260 -3.728 0.769 1.00 0.00 C ATOM 0 H MET A 27 -6.135 1.606 3.827 1.00 0.00 H new ATOM 0 HA MET A 27 -5.546 -1.115 2.840 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.812 -0.973 3.992 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.279 0.197 2.774 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.723 -1.400 0.983 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.159 -2.563 2.166 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.008 -4.516 0.853 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.342 -3.252 -0.208 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.265 -4.159 0.880 1.00 0.00 H new ATOM 449 N PHE A 28 -5.547 -0.281 0.518 1.00 0.00 N ATOM 450 CA PHE A 28 -5.010 0.179 -0.741 1.00 0.00 C ATOM 451 C PHE A 28 -5.683 -0.543 -1.900 1.00 0.00 C ATOM 452 O PHE A 28 -6.435 -1.501 -1.697 1.00 0.00 O ATOM 453 CB PHE A 28 -3.499 -0.060 -0.762 1.00 0.00 C ATOM 454 CG PHE A 28 -2.753 0.332 0.494 1.00 0.00 C ATOM 455 CD1 PHE A 28 -2.342 1.662 0.682 1.00 0.00 C ATOM 456 CD2 PHE A 28 -2.449 -0.639 1.464 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.621 2.014 1.833 1.00 0.00 C ATOM 458 CE2 PHE A 28 -1.715 -0.288 2.605 1.00 0.00 C ATOM 459 CZ PHE A 28 -1.299 1.041 2.794 1.00 0.00 C ATOM 0 H PHE A 28 -5.632 -1.296 0.569 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.205 1.246 -0.850 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.320 -1.118 -0.953 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -3.075 0.491 -1.601 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.580 2.412 -0.058 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.782 -1.658 1.330 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.312 3.038 1.981 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.469 -1.040 3.340 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.735 1.313 3.674 1.00 0.00 H new ATOM 469 N ILE A 29 -5.417 -0.085 -3.119 1.00 0.00 N ATOM 470 CA ILE A 29 -5.951 -0.639 -4.358 1.00 0.00 C ATOM 471 C ILE A 29 -4.777 -0.908 -5.296 1.00 0.00 C ATOM 472 O ILE A 29 -3.861 -0.091 -5.349 1.00 0.00 O ATOM 473 CB ILE A 29 -7.003 0.321 -4.956 1.00 0.00 C ATOM 474 CG1 ILE A 29 -6.377 1.625 -5.496 1.00 0.00 C ATOM 475 CG2 ILE A 29 -8.073 0.645 -3.893 1.00 0.00 C ATOM 476 CD1 ILE A 29 -7.416 2.583 -6.063 1.00 0.00 C ATOM 0 H ILE A 29 -4.800 0.712 -3.277 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.470 -1.582 -4.184 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.462 -0.185 -5.805 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.831 2.121 -4.694 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.651 1.381 -6.272 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.814 1.322 -4.317 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.562 -0.276 -3.577 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -7.600 1.118 -3.033 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.921 3.483 -6.428 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.945 2.101 -6.885 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.127 2.852 -5.282 1.00 0.00 H new ATOM 488 N VAL A 30 -4.776 -2.033 -6.008 1.00 0.00 N ATOM 489 CA VAL A 30 -3.713 -2.341 -6.955 1.00 0.00 C ATOM 490 C VAL A 30 -3.933 -1.467 -8.185 1.00 0.00 C ATOM 491 O VAL A 30 -4.978 -1.575 -8.835 1.00 0.00 O ATOM 492 CB VAL A 30 -3.644 -3.867 -7.237 1.00 0.00 C ATOM 493 CG1 VAL A 30 -2.704 -4.245 -8.408 1.00 0.00 C ATOM 494 CG2 VAL A 30 -3.268 -4.553 -5.909 1.00 0.00 C ATOM 0 H VAL A 30 -5.502 -2.746 -5.945 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.727 -2.106 -6.553 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.616 -4.220 -7.583 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.709 -5.326 -8.544 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.050 -3.763 -9.322 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.691 -3.912 -8.183 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.208 -5.631 -6.060 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.302 -4.180 -5.568 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.027 -4.334 -5.158 1.00 0.00 H new ATOM 504 N HIS A 31 -2.974 -0.575 -8.468 1.00 0.00 N ATOM 505 CA HIS A 31 -2.978 0.254 -9.666 1.00 0.00 C ATOM 506 C HIS A 31 -1.847 -0.131 -10.612 1.00 0.00 C ATOM 507 O HIS A 31 -1.944 0.164 -11.806 1.00 0.00 O ATOM 508 CB HIS A 31 -2.915 1.745 -9.303 1.00 0.00 C ATOM 509 CG HIS A 31 -4.266 2.413 -9.313 1.00 0.00 C ATOM 510 ND1 HIS A 31 -5.243 2.263 -10.275 1.00 0.00 N ATOM 511 CD2 HIS A 31 -4.696 3.361 -8.428 1.00 0.00 C ATOM 512 CE1 HIS A 31 -6.243 3.106 -9.970 1.00 0.00 C ATOM 513 NE2 HIS A 31 -5.955 3.795 -8.858 1.00 0.00 N ATOM 0 H HIS A 31 -2.170 -0.412 -7.862 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.917 0.076 -10.189 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.470 1.854 -8.314 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.258 2.257 -10.006 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.162 3.711 -7.557 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -7.153 3.213 -10.542 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.541 4.500 -8.411 1.00 0.00 H new ATOM 521 N ASN A 32 -0.800 -0.802 -10.126 1.00 0.00 N ATOM 522 CA ASN A 32 0.161 -1.513 -10.959 1.00 0.00 C ATOM 523 C ASN A 32 0.785 -2.615 -10.119 1.00 0.00 C ATOM 524 O ASN A 32 0.522 -2.727 -8.921 1.00 0.00 O ATOM 525 CB ASN A 32 1.249 -0.556 -11.470 1.00 0.00 C ATOM 526 CG ASN A 32 1.671 -0.836 -12.903 1.00 0.00 C ATOM 527 OD1 ASN A 32 0.817 -0.975 -13.775 1.00 0.00 O ATOM 528 ND2 ASN A 32 2.962 -0.852 -13.179 1.00 0.00 N ATOM 0 H ASN A 32 -0.597 -0.865 -9.128 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.343 -1.936 -11.828 1.00 0.00 H new ATOM 0 HB2 ASN A 32 0.884 0.469 -11.400 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.121 -0.629 -10.821 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.276 -0.983 -14.140 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.645 -0.734 -12.431 1.00 0.00 H new ATOM 535 N GLU A 33 1.689 -3.377 -10.710 1.00 0.00 N ATOM 536 CA GLU A 33 2.384 -4.516 -10.097 1.00 0.00 C ATOM 537 C GLU A 33 3.801 -4.571 -10.703 1.00 0.00 C ATOM 538 O GLU A 33 3.984 -4.582 -11.922 1.00 0.00 O ATOM 539 CB GLU A 33 1.546 -5.811 -10.221 1.00 0.00 C ATOM 540 CG GLU A 33 1.220 -6.097 -11.680 1.00 0.00 C ATOM 541 CD GLU A 33 0.315 -7.295 -12.013 1.00 0.00 C ATOM 542 OE1 GLU A 33 -0.626 -7.614 -11.249 1.00 0.00 O ATOM 543 OE2 GLU A 33 0.385 -7.801 -13.161 1.00 0.00 O ATOM 0 H GLU A 33 1.978 -3.218 -11.675 1.00 0.00 H new ATOM 0 HA GLU A 33 2.500 -4.399 -9.020 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.096 -6.650 -9.794 1.00 0.00 H new ATOM 0 HB3 GLU A 33 0.624 -5.711 -9.649 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.753 -5.204 -12.095 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.163 -6.238 -12.208 1.00 0.00 H new ATOM 550 N LEU A 34 4.792 -4.430 -9.833 1.00 0.00 N ATOM 551 CA LEU A 34 6.242 -4.389 -10.111 1.00 0.00 C ATOM 552 C LEU A 34 6.898 -5.714 -9.702 1.00 0.00 C ATOM 553 O LEU A 34 6.217 -6.627 -9.239 1.00 0.00 O ATOM 554 CB LEU A 34 6.931 -3.232 -9.353 1.00 0.00 C ATOM 555 CG LEU A 34 6.353 -1.846 -9.660 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.270 -0.979 -8.411 1.00 0.00 C ATOM 557 CD2 LEU A 34 7.118 -1.092 -10.727 1.00 0.00 C ATOM 0 H LEU A 34 4.601 -4.333 -8.836 1.00 0.00 H new ATOM 0 HA LEU A 34 6.365 -4.227 -11.182 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.852 -3.417 -8.282 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.993 -3.233 -9.599 1.00 0.00 H new ATOM 0 HG LEU A 34 5.351 -2.043 -10.042 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.855 -0.005 -8.671 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.628 -1.462 -7.675 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.268 -0.848 -7.992 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.652 -0.121 -10.891 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.149 -0.950 -10.403 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.105 -1.662 -11.656 1.00 0.00 H new ATOM 569 N GLU A 35 8.221 -5.806 -9.849 1.00 0.00 N ATOM 570 CA GLU A 35 9.034 -6.953 -9.474 1.00 0.00 C ATOM 571 C GLU A 35 10.271 -6.478 -8.716 1.00 0.00 C ATOM 572 O GLU A 35 11.354 -6.361 -9.304 1.00 0.00 O ATOM 573 CB GLU A 35 9.451 -7.724 -10.726 1.00 0.00 C ATOM 574 CG GLU A 35 8.242 -8.284 -11.497 1.00 0.00 C ATOM 575 CD GLU A 35 8.436 -9.744 -11.894 1.00 0.00 C ATOM 576 OE1 GLU A 35 9.216 -10.002 -12.842 1.00 0.00 O ATOM 577 OE2 GLU A 35 7.898 -10.645 -11.201 1.00 0.00 O ATOM 0 H GLU A 35 8.774 -5.048 -10.250 1.00 0.00 H new ATOM 0 HA GLU A 35 8.452 -7.613 -8.830 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.024 -7.067 -11.381 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.110 -8.545 -10.442 1.00 0.00 H new ATOM 0 HG2 GLU A 35 7.347 -8.193 -10.881 1.00 0.00 H new ATOM 0 HG3 GLU A 35 8.075 -7.685 -12.392 1.00 0.00 H new ATOM 584 N ASP A 36 10.087 -6.160 -7.432 1.00 0.00 N ATOM 585 CA ASP A 36 11.154 -5.893 -6.453 1.00 0.00 C ATOM 586 C ASP A 36 10.571 -5.809 -5.028 1.00 0.00 C ATOM 587 O ASP A 36 11.023 -5.036 -4.180 1.00 0.00 O ATOM 588 CB ASP A 36 11.945 -4.631 -6.839 1.00 0.00 C ATOM 589 CG ASP A 36 13.161 -4.366 -5.931 1.00 0.00 C ATOM 590 OD1 ASP A 36 13.798 -5.318 -5.417 1.00 0.00 O ATOM 591 OD2 ASP A 36 13.502 -3.174 -5.752 1.00 0.00 O ATOM 0 H ASP A 36 9.155 -6.077 -7.026 1.00 0.00 H new ATOM 0 HA ASP A 36 11.859 -6.724 -6.463 1.00 0.00 H new ATOM 0 HB2 ASP A 36 12.285 -4.726 -7.870 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.279 -3.769 -6.802 1.00 0.00 H new ATOM 596 N GLY A 37 9.495 -6.554 -4.764 1.00 0.00 N ATOM 597 CA GLY A 37 8.771 -6.500 -3.501 1.00 0.00 C ATOM 598 C GLY A 37 7.943 -5.218 -3.350 1.00 0.00 C ATOM 599 O GLY A 37 7.760 -4.745 -2.224 1.00 0.00 O ATOM 0 H GLY A 37 9.101 -7.217 -5.431 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.112 -7.365 -3.427 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.481 -6.569 -2.676 1.00 0.00 H new ATOM 603 N TRP A 38 7.497 -4.612 -4.455 1.00 0.00 N ATOM 604 CA TRP A 38 6.916 -3.272 -4.486 1.00 0.00 C ATOM 605 C TRP A 38 5.652 -3.251 -5.326 1.00 0.00 C ATOM 606 O TRP A 38 5.530 -3.992 -6.304 1.00 0.00 O ATOM 607 CB TRP A 38 7.929 -2.283 -5.080 1.00 0.00 C ATOM 608 CG TRP A 38 8.936 -1.795 -4.099 1.00 0.00 C ATOM 609 CD1 TRP A 38 10.262 -2.034 -4.135 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.704 -0.994 -2.905 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.850 -1.475 -3.025 1.00 0.00 N ATOM 612 CE2 TRP A 38 9.931 -0.862 -2.200 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.569 -0.376 -2.346 1.00 0.00 C ATOM 614 CZ2 TRP A 38 10.009 -0.212 -0.958 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.633 0.301 -1.115 1.00 0.00 C ATOM 616 CH2 TRP A 38 8.848 0.360 -0.410 1.00 0.00 C ATOM 0 H TRP A 38 7.532 -5.053 -5.374 1.00 0.00 H new ATOM 0 HA TRP A 38 6.666 -2.984 -3.465 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.447 -2.762 -5.911 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.391 -1.428 -5.490 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.780 -2.578 -4.911 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.851 -1.510 -2.834 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.628 -0.423 -2.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.949 -0.152 -0.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.750 0.775 -0.712 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.889 0.845 0.554 1.00 0.00 H new ATOM 627 N MET A 39 4.723 -2.357 -4.981 1.00 0.00 N ATOM 628 CA MET A 39 3.474 -2.184 -5.697 1.00 0.00 C ATOM 629 C MET A 39 2.997 -0.730 -5.619 1.00 0.00 C ATOM 630 O MET A 39 3.049 -0.121 -4.555 1.00 0.00 O ATOM 631 CB MET A 39 2.410 -3.086 -5.083 1.00 0.00 C ATOM 632 CG MET A 39 2.729 -4.586 -5.092 1.00 0.00 C ATOM 633 SD MET A 39 1.485 -5.634 -4.303 1.00 0.00 S ATOM 634 CE MET A 39 1.792 -5.190 -2.573 1.00 0.00 C ATOM 0 H MET A 39 4.826 -1.728 -4.185 1.00 0.00 H new ATOM 0 HA MET A 39 3.637 -2.446 -6.742 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.245 -2.774 -4.052 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.473 -2.929 -5.617 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.853 -4.910 -6.125 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.685 -4.742 -4.592 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.007 -6.091 -1.999 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.644 -4.512 -2.517 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.910 -4.700 -2.161 1.00 0.00 H new ATOM 644 N TRP A 40 2.507 -0.177 -6.729 1.00 0.00 N ATOM 645 CA TRP A 40 1.890 1.149 -6.804 1.00 0.00 C ATOM 646 C TRP A 40 0.404 1.063 -6.476 1.00 0.00 C ATOM 647 O TRP A 40 -0.328 0.267 -7.084 1.00 0.00 O ATOM 648 CB TRP A 40 2.039 1.760 -8.202 1.00 0.00 C ATOM 649 CG TRP A 40 1.779 3.242 -8.262 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.594 3.882 -8.097 1.00 0.00 C ATOM 651 CD2 TRP A 40 2.766 4.293 -8.441 1.00 0.00 C ATOM 652 NE1 TRP A 40 0.783 5.252 -8.149 1.00 0.00 N ATOM 653 CE2 TRP A 40 2.115 5.560 -8.369 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.159 4.278 -8.645 1.00 0.00 C ATOM 655 CZ2 TRP A 40 2.832 6.761 -8.492 1.00 0.00 C ATOM 656 CZ3 TRP A 40 4.883 5.477 -8.778 1.00 0.00 C ATOM 657 CH2 TRP A 40 4.224 6.717 -8.689 1.00 0.00 C ATOM 0 H TRP A 40 2.529 -0.655 -7.630 1.00 0.00 H new ATOM 0 HA TRP A 40 2.402 1.781 -6.079 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.048 1.565 -8.565 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.353 1.255 -8.881 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.358 3.394 -7.947 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.040 5.943 -8.040 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.679 3.333 -8.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.319 7.710 -8.436 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 5.949 5.445 -8.949 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.787 7.635 -8.772 1.00 0.00 H new ATOM 668 N VAL A 41 -0.056 1.936 -5.580 1.00 0.00 N ATOM 669 CA VAL A 41 -1.421 1.928 -5.079 1.00 0.00 C ATOM 670 C VAL A 41 -1.966 3.351 -4.879 1.00 0.00 C ATOM 671 O VAL A 41 -1.258 4.330 -5.128 1.00 0.00 O ATOM 672 CB VAL A 41 -1.453 1.122 -3.764 1.00 0.00 C ATOM 673 CG1 VAL A 41 -0.913 -0.308 -3.890 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.698 1.821 -2.619 1.00 0.00 C ATOM 0 H VAL A 41 0.520 2.676 -5.180 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.071 1.456 -5.815 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.516 1.068 -3.529 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.971 -0.805 -2.922 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.509 -0.859 -4.617 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.125 -0.277 -4.221 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.754 1.209 -1.719 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.346 1.957 -2.901 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.151 2.793 -2.425 1.00 0.00 H new ATOM 684 N THR A 42 -3.197 3.450 -4.363 1.00 0.00 N ATOM 685 CA THR A 42 -3.745 4.614 -3.665 1.00 0.00 C ATOM 686 C THR A 42 -4.048 4.186 -2.230 1.00 0.00 C ATOM 687 O THR A 42 -4.590 3.093 -2.036 1.00 0.00 O ATOM 688 CB THR A 42 -5.041 5.096 -4.345 1.00 0.00 C ATOM 689 OG1 THR A 42 -4.837 5.260 -5.730 1.00 0.00 O ATOM 690 CG2 THR A 42 -5.554 6.402 -3.732 1.00 0.00 C ATOM 0 H THR A 42 -3.867 2.684 -4.425 1.00 0.00 H new ATOM 0 HA THR A 42 -3.029 5.435 -3.688 1.00 0.00 H new ATOM 0 HB THR A 42 -5.800 4.331 -4.181 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.669 5.565 -6.149 1.00 0.00 H new ATOM 0 HG21 THR A 42 -6.469 6.707 -4.240 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.760 6.250 -2.672 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.799 7.179 -3.847 1.00 0.00 H new ATOM 698 N ASN A 43 -3.750 5.030 -1.238 1.00 0.00 N ATOM 699 CA ASN A 43 -4.236 4.906 0.133 1.00 0.00 C ATOM 700 C ASN A 43 -5.526 5.711 0.291 1.00 0.00 C ATOM 701 O ASN A 43 -5.536 6.934 0.120 1.00 0.00 O ATOM 702 CB ASN A 43 -3.187 5.420 1.125 1.00 0.00 C ATOM 703 CG ASN A 43 -3.577 5.114 2.575 1.00 0.00 C ATOM 704 OD1 ASN A 43 -4.746 4.930 2.914 1.00 0.00 O ATOM 705 ND2 ASN A 43 -2.623 5.083 3.481 1.00 0.00 N ATOM 0 H ASN A 43 -3.146 5.841 -1.374 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.429 3.854 0.342 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.223 4.963 0.904 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.066 6.496 1.001 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.854 4.907 4.459 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.653 5.235 3.205 1.00 0.00 H new ATOM 712 N LEU A 44 -6.612 5.037 0.671 1.00 0.00 N ATOM 713 CA LEU A 44 -7.940 5.633 0.788 1.00 0.00 C ATOM 714 C LEU A 44 -8.095 6.644 1.935 1.00 0.00 C ATOM 715 O LEU A 44 -9.217 7.114 2.144 1.00 0.00 O ATOM 716 CB LEU A 44 -9.019 4.545 0.935 1.00 0.00 C ATOM 717 CG LEU A 44 -9.084 3.469 -0.164 1.00 0.00 C ATOM 718 CD1 LEU A 44 -10.474 2.822 -0.107 1.00 0.00 C ATOM 719 CD2 LEU A 44 -8.831 4.000 -1.578 1.00 0.00 C ATOM 0 H LEU A 44 -6.591 4.046 0.910 1.00 0.00 H new ATOM 0 HA LEU A 44 -8.071 6.190 -0.140 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.866 4.044 1.891 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.991 5.037 0.985 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.285 2.755 0.033 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.549 2.054 -0.876 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.625 2.370 0.873 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -11.236 3.582 -0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.895 3.179 -2.292 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.580 4.753 -1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.838 4.447 -1.627 1.00 0.00 H new ATOM 731 N ARG A 45 -7.060 6.959 2.728 1.00 0.00 N ATOM 732 CA ARG A 45 -7.177 7.985 3.758 1.00 0.00 C ATOM 733 C ARG A 45 -7.263 9.395 3.181 1.00 0.00 C ATOM 734 O ARG A 45 -7.949 10.231 3.762 1.00 0.00 O ATOM 735 CB ARG A 45 -6.046 7.869 4.787 1.00 0.00 C ATOM 736 CG ARG A 45 -4.615 8.217 4.318 1.00 0.00 C ATOM 737 CD ARG A 45 -3.615 8.443 5.464 1.00 0.00 C ATOM 738 NE ARG A 45 -3.730 7.371 6.457 1.00 0.00 N ATOM 739 CZ ARG A 45 -4.504 7.426 7.548 1.00 0.00 C ATOM 740 NH1 ARG A 45 -4.824 8.582 8.118 1.00 0.00 N ATOM 741 NH2 ARG A 45 -5.003 6.305 8.043 1.00 0.00 N ATOM 0 H ARG A 45 -6.142 6.518 2.672 1.00 0.00 H new ATOM 0 HA ARG A 45 -8.122 7.805 4.271 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.290 8.516 5.629 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.037 6.846 5.163 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -4.247 7.412 3.683 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.655 9.116 3.702 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.600 8.475 5.069 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.804 9.407 5.936 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.182 6.524 6.306 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.478 9.457 7.725 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -5.416 8.594 8.949 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -4.796 5.413 7.594 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -5.594 6.333 8.874 1.00 0.00 H new ATOM 755 N THR A 46 -6.543 9.678 2.095 1.00 0.00 N ATOM 756 CA THR A 46 -6.412 11.034 1.571 1.00 0.00 C ATOM 757 C THR A 46 -5.999 11.032 0.096 1.00 0.00 C ATOM 758 O THR A 46 -5.421 12.013 -0.374 1.00 0.00 O ATOM 759 CB THR A 46 -5.511 11.872 2.507 1.00 0.00 C ATOM 760 OG1 THR A 46 -5.535 13.232 2.122 1.00 0.00 O ATOM 761 CG2 THR A 46 -4.064 11.394 2.643 1.00 0.00 C ATOM 0 H THR A 46 -6.037 8.975 1.557 1.00 0.00 H new ATOM 0 HA THR A 46 -7.383 11.529 1.569 1.00 0.00 H new ATOM 0 HB THR A 46 -5.945 11.737 3.498 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.520 13.295 1.144 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.525 12.054 3.322 1.00 0.00 H new ATOM 0 HG22 THR A 46 -4.052 10.378 3.039 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.583 11.408 1.665 1.00 0.00 H new ATOM 769 N ASP A 47 -6.272 9.936 -0.626 1.00 0.00 N ATOM 770 CA ASP A 47 -5.890 9.752 -2.028 1.00 0.00 C ATOM 771 C ASP A 47 -4.373 9.858 -2.223 1.00 0.00 C ATOM 772 O ASP A 47 -3.895 10.238 -3.286 1.00 0.00 O ATOM 773 CB ASP A 47 -6.690 10.690 -2.952 1.00 0.00 C ATOM 774 CG ASP A 47 -6.609 10.263 -4.419 1.00 0.00 C ATOM 775 OD1 ASP A 47 -7.050 9.137 -4.746 1.00 0.00 O ATOM 776 OD2 ASP A 47 -6.208 11.087 -5.276 1.00 0.00 O ATOM 0 H ASP A 47 -6.776 9.137 -0.241 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.155 8.736 -2.319 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.733 10.705 -2.637 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.312 11.707 -2.850 1.00 0.00 H new ATOM 781 N GLU A 48 -3.588 9.540 -1.190 1.00 0.00 N ATOM 782 CA GLU A 48 -2.139 9.425 -1.312 1.00 0.00 C ATOM 783 C GLU A 48 -1.797 8.208 -2.166 1.00 0.00 C ATOM 784 O GLU A 48 -1.826 7.076 -1.677 1.00 0.00 O ATOM 785 CB GLU A 48 -1.477 9.368 0.074 1.00 0.00 C ATOM 786 CG GLU A 48 -1.302 10.805 0.559 1.00 0.00 C ATOM 787 CD GLU A 48 -0.829 10.977 2.001 1.00 0.00 C ATOM 788 OE1 GLU A 48 -1.259 10.212 2.883 1.00 0.00 O ATOM 789 OE2 GLU A 48 -0.109 11.984 2.217 1.00 0.00 O ATOM 0 H GLU A 48 -3.941 9.356 -0.251 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.743 10.310 -1.810 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.094 8.801 0.771 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.513 8.862 0.018 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.589 11.304 -0.097 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -2.255 11.323 0.447 1.00 0.00 H new ATOM 796 N GLN A 49 -1.511 8.431 -3.450 1.00 0.00 N ATOM 797 CA GLN A 49 -0.916 7.407 -4.294 1.00 0.00 C ATOM 798 C GLN A 49 0.580 7.325 -4.060 1.00 0.00 C ATOM 799 O GLN A 49 1.218 8.320 -3.688 1.00 0.00 O ATOM 800 CB GLN A 49 -1.122 7.680 -5.791 1.00 0.00 C ATOM 801 CG GLN A 49 -2.581 7.735 -6.231 1.00 0.00 C ATOM 802 CD GLN A 49 -3.201 9.124 -6.168 1.00 0.00 C ATOM 803 OE1 GLN A 49 -2.584 10.115 -5.777 1.00 0.00 O ATOM 804 NE2 GLN A 49 -4.441 9.208 -6.593 1.00 0.00 N ATOM 0 H GLN A 49 -1.685 9.317 -3.925 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.414 6.476 -4.024 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.644 8.627 -6.043 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.613 6.904 -6.362 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.655 7.363 -7.253 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.164 7.061 -5.603 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.929 8.371 -6.911 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.916 10.111 -6.605 1.00 0.00 H new ATOM 813 N GLY A 50 1.143 6.173 -4.412 1.00 0.00 N ATOM 814 CA GLY A 50 2.567 5.921 -4.415 1.00 0.00 C ATOM 815 C GLY A 50 2.841 4.453 -4.115 1.00 0.00 C ATOM 816 O GLY A 50 1.930 3.618 -4.119 1.00 0.00 O ATOM 0 H GLY A 50 0.595 5.366 -4.712 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.989 6.187 -5.384 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.057 6.549 -3.671 1.00 0.00 H new ATOM 820 N LEU A 51 4.114 4.135 -3.901 1.00 0.00 N ATOM 821 CA LEU A 51 4.604 2.775 -3.720 1.00 0.00 C ATOM 822 C LEU A 51 4.352 2.291 -2.294 1.00 0.00 C ATOM 823 O LEU A 51 4.548 3.058 -1.345 1.00 0.00 O ATOM 824 CB LEU A 51 6.110 2.755 -4.043 1.00 0.00 C ATOM 825 CG LEU A 51 6.387 2.800 -5.557 1.00 0.00 C ATOM 826 CD1 LEU A 51 7.843 3.150 -5.867 1.00 0.00 C ATOM 827 CD2 LEU A 51 6.076 1.463 -6.206 1.00 0.00 C ATOM 0 H LEU A 51 4.853 4.836 -3.847 1.00 0.00 H new ATOM 0 HA LEU A 51 4.072 2.100 -4.391 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.593 3.606 -3.563 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.557 1.855 -3.621 1.00 0.00 H new ATOM 0 HG LEU A 51 5.739 3.578 -5.960 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.990 3.170 -6.947 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.078 4.129 -5.451 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.499 2.400 -5.425 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.280 1.521 -7.275 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.699 0.688 -5.759 1.00 0.00 H new ATOM 0 HD23 LEU A 51 5.025 1.218 -6.050 1.00 0.00 H new ATOM 839 N ILE A 52 3.991 1.015 -2.132 1.00 0.00 N ATOM 840 CA ILE A 52 3.958 0.282 -0.867 1.00 0.00 C ATOM 841 C ILE A 52 4.613 -1.092 -1.037 1.00 0.00 C ATOM 842 O ILE A 52 4.628 -1.657 -2.134 1.00 0.00 O ATOM 843 CB ILE A 52 2.532 0.175 -0.283 1.00 0.00 C ATOM 844 CG1 ILE A 52 1.604 -0.712 -1.136 1.00 0.00 C ATOM 845 CG2 ILE A 52 1.894 1.556 -0.036 1.00 0.00 C ATOM 846 CD1 ILE A 52 1.472 -2.134 -0.589 1.00 0.00 C ATOM 0 H ILE A 52 3.699 0.438 -2.921 1.00 0.00 H new ATOM 0 HA ILE A 52 4.535 0.850 -0.137 1.00 0.00 H new ATOM 0 HB ILE A 52 2.648 -0.314 0.684 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.616 -0.254 -1.185 1.00 0.00 H new ATOM 0 HG13 ILE A 52 1.987 -0.754 -2.156 1.00 0.00 H new ATOM 0 HG21 ILE A 52 0.893 1.426 0.375 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.505 2.118 0.670 1.00 0.00 H new ATOM 0 HG23 ILE A 52 1.832 2.102 -0.977 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.806 -2.711 -1.231 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.454 -2.607 -0.565 1.00 0.00 H new ATOM 0 HD13 ILE A 52 1.062 -2.099 0.420 1.00 0.00 H new ATOM 858 N VAL A 53 5.162 -1.605 0.061 1.00 0.00 N ATOM 859 CA VAL A 53 5.895 -2.857 0.126 1.00 0.00 C ATOM 860 C VAL A 53 4.901 -3.997 0.324 1.00 0.00 C ATOM 861 O VAL A 53 3.965 -3.885 1.118 1.00 0.00 O ATOM 862 CB VAL A 53 6.957 -2.755 1.249 1.00 0.00 C ATOM 863 CG1 VAL A 53 6.395 -2.882 2.677 1.00 0.00 C ATOM 864 CG2 VAL A 53 8.080 -3.778 1.066 1.00 0.00 C ATOM 0 H VAL A 53 5.103 -1.137 0.965 1.00 0.00 H new ATOM 0 HA VAL A 53 6.433 -3.063 -0.799 1.00 0.00 H new ATOM 0 HB VAL A 53 7.349 -1.743 1.146 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.209 -2.799 3.397 1.00 0.00 H new ATOM 0 HG12 VAL A 53 5.670 -2.087 2.855 1.00 0.00 H new ATOM 0 HG13 VAL A 53 5.907 -3.850 2.791 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.803 -3.673 1.874 1.00 0.00 H new ATOM 0 HG22 VAL A 53 7.662 -4.784 1.082 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.576 -3.607 0.111 1.00 0.00 H new ATOM 874 N GLU A 54 5.137 -5.125 -0.342 1.00 0.00 N ATOM 875 CA GLU A 54 4.321 -6.323 -0.157 1.00 0.00 C ATOM 876 C GLU A 54 4.618 -7.049 1.167 1.00 0.00 C ATOM 877 O GLU A 54 3.897 -7.958 1.578 1.00 0.00 O ATOM 878 CB GLU A 54 4.475 -7.244 -1.364 1.00 0.00 C ATOM 879 CG GLU A 54 5.871 -7.852 -1.506 1.00 0.00 C ATOM 880 CD GLU A 54 5.943 -8.616 -2.819 1.00 0.00 C ATOM 881 OE1 GLU A 54 5.750 -7.994 -3.890 1.00 0.00 O ATOM 882 OE2 GLU A 54 6.154 -9.849 -2.776 1.00 0.00 O ATOM 0 H GLU A 54 5.892 -5.235 -1.019 1.00 0.00 H new ATOM 0 HA GLU A 54 3.279 -6.011 -0.087 1.00 0.00 H new ATOM 0 HB2 GLU A 54 3.745 -8.050 -1.289 1.00 0.00 H new ATOM 0 HB3 GLU A 54 4.240 -6.683 -2.269 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.628 -7.068 -1.484 1.00 0.00 H new ATOM 0 HG3 GLU A 54 6.079 -8.519 -0.669 1.00 0.00 H new ATOM 889 N ASP A 55 5.675 -6.628 1.860 1.00 0.00 N ATOM 890 CA ASP A 55 6.249 -7.271 3.039 1.00 0.00 C ATOM 891 C ASP A 55 5.316 -7.285 4.252 1.00 0.00 C ATOM 892 O ASP A 55 5.559 -8.020 5.208 1.00 0.00 O ATOM 893 CB ASP A 55 7.554 -6.532 3.360 1.00 0.00 C ATOM 894 CG ASP A 55 8.417 -7.143 4.458 1.00 0.00 C ATOM 895 OD1 ASP A 55 9.066 -8.188 4.226 1.00 0.00 O ATOM 896 OD2 ASP A 55 8.603 -6.495 5.511 1.00 0.00 O ATOM 0 H ASP A 55 6.181 -5.782 1.598 1.00 0.00 H new ATOM 0 HA ASP A 55 6.424 -8.323 2.815 1.00 0.00 H new ATOM 0 HB2 ASP A 55 8.149 -6.474 2.448 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.308 -5.509 3.646 1.00 0.00 H new ATOM 901 N LEU A 56 4.255 -6.472 4.239 1.00 0.00 N ATOM 902 CA LEU A 56 3.423 -6.167 5.405 1.00 0.00 C ATOM 903 C LEU A 56 1.921 -6.079 5.086 1.00 0.00 C ATOM 904 O LEU A 56 1.175 -5.451 5.851 1.00 0.00 O ATOM 905 CB LEU A 56 3.943 -4.866 6.039 1.00 0.00 C ATOM 906 CG LEU A 56 5.345 -4.992 6.665 1.00 0.00 C ATOM 907 CD1 LEU A 56 5.755 -3.610 7.146 1.00 0.00 C ATOM 908 CD2 LEU A 56 5.384 -5.979 7.848 1.00 0.00 C ATOM 0 H LEU A 56 3.943 -5.995 3.393 1.00 0.00 H new ATOM 0 HA LEU A 56 3.507 -6.995 6.109 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.965 -4.086 5.278 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.241 -4.542 6.807 1.00 0.00 H new ATOM 0 HG LEU A 56 6.029 -5.382 5.911 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.746 -3.661 7.597 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.775 -2.922 6.301 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.038 -3.255 7.886 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.397 -6.027 8.249 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.701 -5.640 8.627 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.082 -6.969 7.506 1.00 0.00 H new ATOM 920 N VAL A 57 1.460 -6.690 3.988 1.00 0.00 N ATOM 921 CA VAL A 57 0.053 -6.600 3.565 1.00 0.00 C ATOM 922 C VAL A 57 -0.642 -7.967 3.479 1.00 0.00 C ATOM 923 O VAL A 57 -0.006 -8.999 3.257 1.00 0.00 O ATOM 924 CB VAL A 57 -0.078 -5.814 2.247 1.00 0.00 C ATOM 925 CG1 VAL A 57 0.234 -4.322 2.423 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.808 -6.368 1.128 1.00 0.00 C ATOM 0 H VAL A 57 2.043 -7.256 3.372 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.470 -6.049 4.346 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.122 -5.935 1.958 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.127 -3.813 1.465 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.459 -3.888 3.144 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.255 -4.204 2.785 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.671 -5.772 0.226 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.853 -6.325 1.436 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.532 -7.403 0.924 1.00 0.00 H new ATOM 936 N GLU A 58 -1.971 -7.959 3.629 1.00 0.00 N ATOM 937 CA GLU A 58 -2.847 -9.084 3.330 1.00 0.00 C ATOM 938 C GLU A 58 -3.505 -8.871 1.974 1.00 0.00 C ATOM 939 O GLU A 58 -3.820 -7.740 1.579 1.00 0.00 O ATOM 940 CB GLU A 58 -3.901 -9.300 4.438 1.00 0.00 C ATOM 941 CG GLU A 58 -4.905 -8.144 4.567 1.00 0.00 C ATOM 942 CD GLU A 58 -6.101 -8.449 5.467 1.00 0.00 C ATOM 943 OE1 GLU A 58 -7.000 -9.221 5.056 1.00 0.00 O ATOM 944 OE2 GLU A 58 -6.218 -7.877 6.576 1.00 0.00 O ATOM 0 H GLU A 58 -2.476 -7.142 3.972 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.244 -9.991 3.293 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.446 -10.222 4.235 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.391 -9.435 5.392 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.386 -7.269 4.957 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.270 -7.882 3.574 1.00 0.00 H new ATOM 951 N GLU A 59 -3.781 -9.987 1.306 1.00 0.00 N ATOM 952 CA GLU A 59 -4.554 -10.018 0.090 1.00 0.00 C ATOM 953 C GLU A 59 -6.014 -9.778 0.419 1.00 0.00 C ATOM 954 O GLU A 59 -6.623 -10.557 1.159 1.00 0.00 O ATOM 955 CB GLU A 59 -4.463 -11.403 -0.577 1.00 0.00 C ATOM 956 CG GLU A 59 -3.397 -11.500 -1.669 1.00 0.00 C ATOM 957 CD GLU A 59 -3.780 -12.511 -2.764 1.00 0.00 C ATOM 958 OE1 GLU A 59 -4.977 -12.624 -3.136 1.00 0.00 O ATOM 959 OE2 GLU A 59 -2.884 -13.183 -3.313 1.00 0.00 O ATOM 0 H GLU A 59 -3.463 -10.908 1.609 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.162 -9.251 -0.579 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.253 -12.150 0.188 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -5.433 -11.652 -1.008 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.249 -10.518 -2.119 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -2.447 -11.793 -1.222 1.00 0.00 H new ATOM 966 N VAL A 60 -6.618 -8.766 -0.199 1.00 0.00 N ATOM 967 CA VAL A 60 -8.051 -8.531 -0.101 1.00 0.00 C ATOM 968 C VAL A 60 -8.708 -8.479 -1.499 1.00 0.00 C ATOM 969 O VAL A 60 -8.090 -8.053 -2.479 1.00 0.00 O ATOM 970 CB VAL A 60 -8.247 -7.271 0.756 1.00 0.00 C ATOM 971 CG1 VAL A 60 -9.666 -7.239 1.309 1.00 0.00 C ATOM 972 CG2 VAL A 60 -7.325 -7.192 1.981 1.00 0.00 C ATOM 0 H VAL A 60 -6.126 -8.088 -0.781 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.566 -9.356 0.392 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.021 -6.441 0.086 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.800 -6.344 1.916 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.378 -7.228 0.484 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.837 -8.123 1.924 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -7.528 -6.273 2.531 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -7.506 -8.050 2.629 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.285 -7.197 1.655 1.00 0.00 H new