USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 406 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 6 CYS SG : rot -137:sc= 0.209 USER MOD Set 1.2: A 9 CYS SG : rot 149:sc= 0.639 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -2.25! C(o=-1.4!,f=-3.7!) USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0 X(o=-1.4,f=-1.9) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0518 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.57! X(o=-2.6!,f=-2.2) USER MOD Single : A 17 SER OG : rot 180:sc= -0.0177 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 94:sc= 0.847 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 67:sc= 0.288 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.0229) USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.0604 K(o=-0.06,f=-3.6!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 156:sc= -8.37! (180deg=-8.86!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.359) USER MOD Single : A 53 THR OG1 : rot 89:sc= 0.099 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -5.399 11.017 -11.508 1.00 0.00 N ATOM 35 CA LYS A 3 -5.920 9.920 -10.635 1.00 0.00 C ATOM 36 C LYS A 3 -4.769 8.998 -10.194 1.00 0.00 C ATOM 37 O LYS A 3 -3.897 8.678 -10.978 1.00 0.00 O ATOM 38 CB LYS A 3 -6.915 9.158 -11.512 1.00 0.00 C ATOM 39 CG LYS A 3 -8.307 9.774 -11.360 1.00 0.00 C ATOM 40 CD LYS A 3 -9.370 8.732 -11.723 1.00 0.00 C ATOM 41 CE LYS A 3 -9.783 8.906 -13.187 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.068 9.658 -13.136 1.00 0.00 N ATOM 0 HA LYS A 3 -6.386 10.300 -9.726 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.601 9.197 -12.555 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.938 8.107 -11.225 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.454 10.118 -10.336 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.403 10.647 -12.006 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.978 7.728 -11.562 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.239 8.843 -11.074 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.026 9.454 -13.748 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.909 7.942 -13.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.416 9.817 -14.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.771 9.109 -12.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.916 10.574 -12.668 1.00 0.00 H new ATOM 56 N PHE A 4 -4.757 8.568 -8.947 1.00 0.00 N ATOM 57 CA PHE A 4 -3.657 7.668 -8.474 1.00 0.00 C ATOM 58 C PHE A 4 -4.208 6.261 -8.194 1.00 0.00 C ATOM 59 O PHE A 4 -5.392 6.094 -7.975 1.00 0.00 O ATOM 60 CB PHE A 4 -3.136 8.314 -7.185 1.00 0.00 C ATOM 61 CG PHE A 4 -1.993 7.495 -6.631 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.794 7.390 -7.348 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.134 6.840 -5.403 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.263 6.629 -6.835 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.076 6.080 -4.889 1.00 0.00 C ATOM 66 CZ PHE A 4 0.122 5.974 -5.605 1.00 0.00 C ATOM 0 H PHE A 4 -5.458 8.802 -8.244 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.867 7.556 -9.216 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.803 9.332 -7.386 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.938 8.380 -6.450 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.685 7.896 -8.296 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.059 6.920 -4.851 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.187 6.547 -7.388 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.184 5.576 -3.940 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.938 5.387 -5.209 1.00 0.00 H new ATOM 76 N TYR A 5 -3.366 5.246 -8.204 1.00 0.00 N ATOM 77 CA TYR A 5 -3.861 3.860 -7.942 1.00 0.00 C ATOM 78 C TYR A 5 -3.064 3.207 -6.800 1.00 0.00 C ATOM 79 O TYR A 5 -1.851 3.296 -6.759 1.00 0.00 O ATOM 80 CB TYR A 5 -3.628 3.110 -9.258 1.00 0.00 C ATOM 81 CG TYR A 5 -4.112 1.683 -9.131 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.471 1.387 -9.291 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.201 0.657 -8.856 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.918 0.066 -9.175 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.649 -0.664 -8.739 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.008 -0.959 -8.899 1.00 0.00 C ATOM 87 OH TYR A 5 -5.449 -2.262 -8.784 1.00 0.00 O ATOM 0 H TYR A 5 -2.365 5.323 -8.382 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.907 3.846 -7.637 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.155 3.611 -10.070 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.568 3.122 -9.511 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.174 2.178 -9.504 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.152 0.884 -8.734 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.966 -0.162 -9.299 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.946 -1.456 -8.525 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.688 -2.849 -8.592 1.00 0.00 H new ATOM 97 N CYS A 6 -3.732 2.543 -5.876 1.00 0.00 N ATOM 98 CA CYS A 6 -2.999 1.882 -4.753 1.00 0.00 C ATOM 99 C CYS A 6 -3.133 0.354 -4.864 1.00 0.00 C ATOM 100 O CYS A 6 -4.099 -0.217 -4.396 1.00 0.00 O ATOM 101 CB CYS A 6 -3.670 2.380 -3.468 1.00 0.00 C ATOM 102 SG CYS A 6 -2.721 1.801 -2.038 1.00 0.00 S ATOM 0 H CYS A 6 -4.746 2.434 -5.856 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.935 2.119 -4.769 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.721 3.469 -3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.695 2.013 -3.413 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.536 1.370 -1.122 1.00 0.00 H new ATOM 107 N ASP A 7 -2.172 -0.319 -5.474 1.00 0.00 N ATOM 108 CA ASP A 7 -2.274 -1.823 -5.597 1.00 0.00 C ATOM 109 C ASP A 7 -2.516 -2.462 -4.215 1.00 0.00 C ATOM 110 O ASP A 7 -3.246 -3.427 -4.100 1.00 0.00 O ATOM 111 CB ASP A 7 -0.940 -2.315 -6.188 1.00 0.00 C ATOM 112 CG ASP A 7 0.220 -1.884 -5.285 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.495 -0.697 -5.233 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.812 -2.751 -4.662 1.00 0.00 O ATOM 0 H ASP A 7 -1.336 0.097 -5.885 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.111 -2.103 -6.237 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.953 -3.401 -6.285 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.804 -1.907 -7.190 1.00 0.00 H new ATOM 119 N TYR A 8 -1.926 -1.924 -3.163 1.00 0.00 N ATOM 120 CA TYR A 8 -2.160 -2.515 -1.795 1.00 0.00 C ATOM 121 C TYR A 8 -3.660 -2.454 -1.446 1.00 0.00 C ATOM 122 O TYR A 8 -4.173 -3.323 -0.766 1.00 0.00 O ATOM 123 CB TYR A 8 -1.355 -1.667 -0.797 1.00 0.00 C ATOM 124 CG TYR A 8 0.116 -1.752 -1.130 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.767 -0.654 -1.708 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.830 -2.925 -0.860 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.131 -0.732 -2.016 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.193 -3.002 -1.167 1.00 0.00 C ATOM 129 CZ TYR A 8 2.844 -1.905 -1.745 1.00 0.00 C ATOM 130 OH TYR A 8 4.188 -1.982 -2.048 1.00 0.00 O ATOM 0 H TYR A 8 -1.304 -1.116 -3.190 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.847 -3.559 -1.762 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.687 -0.630 -0.835 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.529 -2.020 0.219 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.217 0.252 -1.916 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.329 -3.771 -0.414 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.633 0.114 -2.463 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.743 -3.908 -0.958 1.00 0.00 H new ATOM 0 HH TYR A 8 4.530 -2.865 -1.795 1.00 0.00 H new ATOM 140 N CYS A 9 -4.372 -1.438 -1.904 1.00 0.00 N ATOM 141 CA CYS A 9 -5.838 -1.345 -1.586 1.00 0.00 C ATOM 142 C CYS A 9 -6.716 -1.937 -2.714 1.00 0.00 C ATOM 143 O CYS A 9 -7.928 -1.933 -2.603 1.00 0.00 O ATOM 144 CB CYS A 9 -6.129 0.153 -1.430 1.00 0.00 C ATOM 145 SG CYS A 9 -5.593 0.702 0.205 1.00 0.00 S ATOM 0 H CYS A 9 -4.003 -0.680 -2.477 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.072 -1.915 -0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.609 0.718 -2.204 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.195 0.343 -1.558 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.215 1.944 0.143 1.00 0.00 H new ATOM 150 N ASP A 10 -6.142 -2.443 -3.798 1.00 0.00 N ATOM 151 CA ASP A 10 -6.981 -3.017 -4.904 1.00 0.00 C ATOM 152 C ASP A 10 -8.063 -2.010 -5.344 1.00 0.00 C ATOM 153 O ASP A 10 -9.182 -2.388 -5.636 1.00 0.00 O ATOM 154 CB ASP A 10 -7.626 -4.275 -4.314 1.00 0.00 C ATOM 155 CG ASP A 10 -8.370 -5.030 -5.416 1.00 0.00 C ATOM 156 OD1 ASP A 10 -9.587 -4.949 -5.445 1.00 0.00 O ATOM 157 OD2 ASP A 10 -7.710 -5.677 -6.213 1.00 0.00 O ATOM 0 H ASP A 10 -5.135 -2.480 -3.957 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.385 -3.243 -5.788 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.863 -4.915 -3.871 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.316 -4.003 -3.515 1.00 0.00 H new ATOM 162 N THR A 11 -7.737 -0.734 -5.393 1.00 0.00 N ATOM 163 CA THR A 11 -8.749 0.285 -5.815 1.00 0.00 C ATOM 164 C THR A 11 -8.055 1.458 -6.524 1.00 0.00 C ATOM 165 O THR A 11 -6.840 1.541 -6.537 1.00 0.00 O ATOM 166 CB THR A 11 -9.423 0.749 -4.517 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.404 1.730 -4.823 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.383 1.349 -3.566 1.00 0.00 C ATOM 0 H THR A 11 -6.817 -0.360 -5.159 1.00 0.00 H new ATOM 0 HA THR A 11 -9.476 -0.122 -6.518 1.00 0.00 H new ATOM 0 HB THR A 11 -9.893 -0.107 -4.033 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.838 2.028 -3.996 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.874 1.674 -2.649 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.631 0.597 -3.328 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.903 2.203 -4.044 1.00 0.00 H new ATOM 176 N TYR A 12 -8.806 2.360 -7.118 1.00 0.00 N ATOM 177 CA TYR A 12 -8.167 3.509 -7.823 1.00 0.00 C ATOM 178 C TYR A 12 -8.573 4.834 -7.157 1.00 0.00 C ATOM 179 O TYR A 12 -9.746 5.125 -7.019 1.00 0.00 O ATOM 180 CB TYR A 12 -8.699 3.434 -9.253 1.00 0.00 C ATOM 181 CG TYR A 12 -7.690 4.016 -10.223 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.367 3.307 -11.386 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.074 5.248 -9.963 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.432 3.828 -12.289 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.139 5.768 -10.867 1.00 0.00 C ATOM 186 CZ TYR A 12 -5.818 5.058 -12.029 1.00 0.00 C ATOM 187 OH TYR A 12 -4.897 5.572 -12.919 1.00 0.00 O ATOM 0 H TYR A 12 -9.826 2.346 -7.142 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.078 3.465 -7.791 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.909 2.397 -9.516 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.640 3.979 -9.327 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.840 2.357 -11.587 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.320 5.796 -9.066 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.185 3.280 -13.186 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.665 6.718 -10.667 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.568 6.434 -12.588 1.00 0.00 H new ATOM 197 N LEU A 13 -7.616 5.645 -6.747 1.00 0.00 N ATOM 198 CA LEU A 13 -7.976 6.956 -6.097 1.00 0.00 C ATOM 199 C LEU A 13 -8.474 7.945 -7.162 1.00 0.00 C ATOM 200 O LEU A 13 -8.371 7.685 -8.345 1.00 0.00 O ATOM 201 CB LEU A 13 -6.694 7.489 -5.433 1.00 0.00 C ATOM 202 CG LEU A 13 -6.416 6.699 -4.152 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.460 5.545 -4.462 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.777 7.623 -3.111 1.00 0.00 C ATOM 0 H LEU A 13 -6.617 5.460 -6.832 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.770 6.829 -5.361 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.852 7.398 -6.119 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.805 8.549 -5.203 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.352 6.301 -3.760 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.262 4.982 -3.550 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.913 4.887 -5.204 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.524 5.943 -4.853 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.579 7.061 -2.198 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.841 8.020 -3.503 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.456 8.446 -2.890 1.00 0.00 H new ATOM 216 N THR A 14 -9.019 9.075 -6.755 1.00 0.00 N ATOM 217 CA THR A 14 -9.524 10.065 -7.767 1.00 0.00 C ATOM 218 C THR A 14 -8.536 11.234 -7.983 1.00 0.00 C ATOM 219 O THR A 14 -8.588 11.893 -9.006 1.00 0.00 O ATOM 220 CB THR A 14 -10.875 10.574 -7.224 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.492 11.393 -8.207 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.676 11.389 -5.939 1.00 0.00 C ATOM 0 H THR A 14 -9.134 9.350 -5.780 1.00 0.00 H new ATOM 0 HA THR A 14 -9.633 9.593 -8.744 1.00 0.00 H new ATOM 0 HB THR A 14 -11.506 9.715 -6.996 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.352 11.719 -7.869 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.643 11.737 -5.575 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.207 10.763 -5.180 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.037 12.247 -6.148 1.00 0.00 H new ATOM 230 N HIS A 15 -7.640 11.511 -7.050 1.00 0.00 N ATOM 231 CA HIS A 15 -6.681 12.640 -7.252 1.00 0.00 C ATOM 232 C HIS A 15 -5.236 12.120 -7.240 1.00 0.00 C ATOM 233 O HIS A 15 -4.923 11.172 -6.546 1.00 0.00 O ATOM 234 CB HIS A 15 -6.917 13.583 -6.070 1.00 0.00 C ATOM 235 CG HIS A 15 -8.329 14.104 -6.107 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.924 14.555 -7.275 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.275 14.252 -5.123 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.174 14.949 -6.968 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.439 14.786 -5.669 1.00 0.00 N ATOM 0 H HIS A 15 -7.539 11.005 -6.170 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.833 13.139 -8.209 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.738 13.057 -5.132 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.212 14.413 -6.109 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.137 13.993 -4.084 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.877 15.348 -7.684 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.308 15.006 -5.182 1.00 0.00 H new ATOM 247 N ASP A 16 -4.350 12.732 -8.001 1.00 0.00 N ATOM 248 CA ASP A 16 -2.932 12.267 -8.021 1.00 0.00 C ATOM 249 C ASP A 16 -1.993 13.432 -7.672 1.00 0.00 C ATOM 250 O ASP A 16 -1.621 14.209 -8.531 1.00 0.00 O ATOM 251 CB ASP A 16 -2.695 11.799 -9.457 1.00 0.00 C ATOM 252 CG ASP A 16 -1.271 11.253 -9.592 1.00 0.00 C ATOM 253 OD1 ASP A 16 -1.134 10.066 -9.841 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.344 12.030 -9.443 1.00 0.00 O ATOM 0 H ASP A 16 -4.553 13.529 -8.604 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.741 11.475 -7.297 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.418 11.027 -9.722 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.845 12.627 -10.149 1.00 0.00 H new ATOM 259 N SER A 17 -1.611 13.567 -6.418 1.00 0.00 N ATOM 260 CA SER A 17 -0.704 14.691 -6.029 1.00 0.00 C ATOM 261 C SER A 17 0.215 14.263 -4.873 1.00 0.00 C ATOM 262 O SER A 17 0.099 13.160 -4.378 1.00 0.00 O ATOM 263 CB SER A 17 -1.642 15.820 -5.591 1.00 0.00 C ATOM 264 OG SER A 17 -1.583 16.873 -6.543 1.00 0.00 O ATOM 0 H SER A 17 -1.889 12.949 -5.655 1.00 0.00 H new ATOM 0 HA SER A 17 -0.051 14.999 -6.846 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.663 15.448 -5.505 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.353 16.187 -4.606 1.00 0.00 H new ATOM 0 HG SER A 17 -2.183 17.597 -6.268 1.00 0.00 H new ATOM 270 N PRO A 18 1.102 15.149 -4.470 1.00 0.00 N ATOM 271 CA PRO A 18 2.031 14.827 -3.357 1.00 0.00 C ATOM 272 C PRO A 18 1.279 14.774 -2.013 1.00 0.00 C ATOM 273 O PRO A 18 1.630 14.000 -1.143 1.00 0.00 O ATOM 274 CB PRO A 18 3.038 15.975 -3.380 1.00 0.00 C ATOM 275 CG PRO A 18 2.317 17.111 -4.030 1.00 0.00 C ATOM 276 CD PRO A 18 1.326 16.510 -4.992 1.00 0.00 C ATOM 0 HA PRO A 18 2.505 13.852 -3.469 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.360 16.237 -2.372 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.933 15.704 -3.940 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.809 17.722 -3.284 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.016 17.763 -4.554 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.400 17.084 -5.021 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.719 16.488 -6.008 1.00 0.00 H new ATOM 284 N SER A 19 0.245 15.577 -1.834 1.00 0.00 N ATOM 285 CA SER A 19 -0.511 15.536 -0.534 1.00 0.00 C ATOM 286 C SER A 19 -1.611 14.463 -0.598 1.00 0.00 C ATOM 287 O SER A 19 -1.848 13.763 0.370 1.00 0.00 O ATOM 288 CB SER A 19 -1.130 16.927 -0.347 1.00 0.00 C ATOM 289 OG SER A 19 -0.143 17.817 0.158 1.00 0.00 O ATOM 0 H SER A 19 -0.101 16.247 -2.521 1.00 0.00 H new ATOM 0 HA SER A 19 0.144 15.285 0.300 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.517 17.296 -1.297 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.973 16.873 0.341 1.00 0.00 H new ATOM 0 HG SER A 19 -0.535 18.707 0.277 1.00 0.00 H new ATOM 295 N VAL A 20 -2.283 14.317 -1.726 1.00 0.00 N ATOM 296 CA VAL A 20 -3.363 13.265 -1.818 1.00 0.00 C ATOM 297 C VAL A 20 -2.753 11.876 -1.570 1.00 0.00 C ATOM 298 O VAL A 20 -3.260 11.111 -0.771 1.00 0.00 O ATOM 299 CB VAL A 20 -3.951 13.352 -3.242 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.041 12.285 -3.430 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.560 14.745 -3.462 1.00 0.00 C ATOM 0 H VAL A 20 -2.135 14.868 -2.571 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.141 13.426 -1.072 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.154 13.180 -3.965 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.449 12.355 -4.438 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.610 11.295 -3.281 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.838 12.447 -2.704 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.975 14.806 -4.468 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.351 14.916 -2.732 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.786 15.503 -3.342 1.00 0.00 H new ATOM 311 N ARG A 21 -1.664 11.540 -2.240 1.00 0.00 N ATOM 312 CA ARG A 21 -1.038 10.185 -2.011 1.00 0.00 C ATOM 313 C ARG A 21 -0.669 10.032 -0.529 1.00 0.00 C ATOM 314 O ARG A 21 -1.036 9.059 0.104 1.00 0.00 O ATOM 315 CB ARG A 21 0.227 10.123 -2.883 1.00 0.00 C ATOM 316 CG ARG A 21 -0.170 10.024 -4.356 1.00 0.00 C ATOM 317 CD ARG A 21 1.041 9.584 -5.182 1.00 0.00 C ATOM 318 NE ARG A 21 0.940 10.349 -6.455 1.00 0.00 N ATOM 319 CZ ARG A 21 1.919 11.127 -6.829 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.148 10.690 -6.797 1.00 0.00 N ATOM 321 NH2 ARG A 21 1.668 12.342 -7.235 1.00 0.00 N ATOM 0 H ARG A 21 -1.190 12.132 -2.922 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.726 9.381 -2.273 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.838 11.011 -2.719 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.834 9.263 -2.601 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.985 9.310 -4.477 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.535 10.988 -4.711 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.974 9.804 -4.663 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.024 8.510 -5.365 1.00 0.00 H new ATOM 0 HE ARG A 21 0.105 10.265 -7.035 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.344 9.741 -6.480 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.913 11.298 -7.089 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.707 12.683 -7.260 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.433 12.950 -7.527 1.00 0.00 H new ATOM 335 N LYS A 22 0.035 10.993 0.039 1.00 0.00 N ATOM 336 CA LYS A 22 0.390 10.884 1.500 1.00 0.00 C ATOM 337 C LYS A 22 -0.905 10.877 2.323 1.00 0.00 C ATOM 338 O LYS A 22 -1.045 10.107 3.254 1.00 0.00 O ATOM 339 CB LYS A 22 1.244 12.113 1.855 1.00 0.00 C ATOM 340 CG LYS A 22 2.278 11.729 2.914 1.00 0.00 C ATOM 341 CD LYS A 22 3.032 12.980 3.370 1.00 0.00 C ATOM 342 CE LYS A 22 2.122 13.832 4.258 1.00 0.00 C ATOM 343 NZ LYS A 22 2.459 15.241 3.912 1.00 0.00 N ATOM 0 H LYS A 22 0.373 11.831 -0.434 1.00 0.00 H new ATOM 0 HA LYS A 22 0.943 9.969 1.713 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.744 12.491 0.963 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.608 12.916 2.228 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.785 11.258 3.765 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.977 10.999 2.507 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.930 12.696 3.919 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.356 13.557 2.504 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.070 13.619 4.066 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.300 13.631 5.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.875 15.887 4.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.464 15.416 4.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.273 15.404 2.902 1.00 0.00 H new ATOM 357 N THR A 23 -1.873 11.710 1.969 1.00 0.00 N ATOM 358 CA THR A 23 -3.177 11.707 2.733 1.00 0.00 C ATOM 359 C THR A 23 -3.756 10.282 2.711 1.00 0.00 C ATOM 360 O THR A 23 -4.204 9.773 3.720 1.00 0.00 O ATOM 361 CB THR A 23 -4.118 12.685 2.003 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.551 13.987 2.024 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.483 12.714 2.695 1.00 0.00 C ATOM 0 H THR A 23 -1.818 12.378 1.200 1.00 0.00 H new ATOM 0 HA THR A 23 -3.047 12.010 3.772 1.00 0.00 H new ATOM 0 HB THR A 23 -4.247 12.355 0.972 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.032 14.131 1.205 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.141 13.408 2.172 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.921 11.716 2.678 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.360 13.039 3.728 1.00 0.00 H new ATOM 371 N HIS A 24 -3.715 9.623 1.567 1.00 0.00 N ATOM 372 CA HIS A 24 -4.231 8.212 1.501 1.00 0.00 C ATOM 373 C HIS A 24 -3.396 7.322 2.444 1.00 0.00 C ATOM 374 O HIS A 24 -3.918 6.415 3.064 1.00 0.00 O ATOM 375 CB HIS A 24 -4.061 7.752 0.038 1.00 0.00 C ATOM 376 CG HIS A 24 -4.486 6.311 -0.094 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.807 5.935 -0.276 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.770 5.144 -0.034 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.843 4.590 -0.310 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.624 4.058 -0.165 1.00 0.00 N ATOM 0 H HIS A 24 -3.352 9.997 0.690 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.275 8.146 1.808 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.659 8.380 -0.623 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.022 7.864 -0.270 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.606 6.563 -0.367 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.700 5.079 0.096 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.746 4.011 -0.439 1.00 0.00 H new ATOM 388 N CYS A 25 -2.102 7.570 2.555 1.00 0.00 N ATOM 389 CA CYS A 25 -1.253 6.728 3.456 1.00 0.00 C ATOM 390 C CYS A 25 -1.092 7.409 4.827 1.00 0.00 C ATOM 391 O CYS A 25 0.013 7.583 5.308 1.00 0.00 O ATOM 392 CB CYS A 25 0.103 6.625 2.750 1.00 0.00 C ATOM 393 SG CYS A 25 0.997 5.174 3.360 1.00 0.00 S ATOM 0 H CYS A 25 -1.607 8.314 2.062 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.695 5.748 3.636 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.042 6.549 1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.688 7.527 2.930 1.00 0.00 H new ATOM 0 HG CYS A 25 2.146 5.088 2.758 1.00 0.00 H new ATOM 399 N SER A 26 -2.180 7.793 5.463 1.00 0.00 N ATOM 400 CA SER A 26 -2.070 8.455 6.797 1.00 0.00 C ATOM 401 C SER A 26 -2.740 7.591 7.876 1.00 0.00 C ATOM 402 O SER A 26 -3.372 8.109 8.779 1.00 0.00 O ATOM 403 CB SER A 26 -2.805 9.785 6.641 1.00 0.00 C ATOM 404 OG SER A 26 -1.902 10.765 6.146 1.00 0.00 O ATOM 0 H SER A 26 -3.131 7.675 5.114 1.00 0.00 H new ATOM 0 HA SER A 26 -1.034 8.596 7.103 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.646 9.671 5.958 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.214 10.102 7.600 1.00 0.00 H new ATOM 0 HG SER A 26 -1.642 10.537 5.229 1.00 0.00 H new ATOM 410 N GLY A 27 -2.613 6.280 7.798 1.00 0.00 N ATOM 411 CA GLY A 27 -3.249 5.407 8.826 1.00 0.00 C ATOM 412 C GLY A 27 -2.360 4.186 9.087 1.00 0.00 C ATOM 413 O GLY A 27 -1.996 3.476 8.168 1.00 0.00 O ATOM 0 H GLY A 27 -2.098 5.787 7.068 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.397 5.965 9.750 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.234 5.086 8.486 1.00 0.00 H new ATOM 417 N ARG A 28 -2.018 3.917 10.333 1.00 0.00 N ATOM 418 CA ARG A 28 -1.158 2.710 10.626 1.00 0.00 C ATOM 419 C ARG A 28 -1.806 1.434 10.042 1.00 0.00 C ATOM 420 O ARG A 28 -1.113 0.492 9.703 1.00 0.00 O ATOM 421 CB ARG A 28 -1.066 2.605 12.157 1.00 0.00 C ATOM 422 CG ARG A 28 -0.161 1.430 12.543 1.00 0.00 C ATOM 423 CD ARG A 28 -0.719 0.741 13.792 1.00 0.00 C ATOM 424 NE ARG A 28 0.208 -0.395 14.048 1.00 0.00 N ATOM 425 CZ ARG A 28 -0.089 -1.590 13.614 1.00 0.00 C ATOM 426 NH1 ARG A 28 -1.056 -2.265 14.173 1.00 0.00 N ATOM 427 NH2 ARG A 28 0.581 -2.108 12.622 1.00 0.00 N ATOM 0 H ARG A 28 -2.290 4.468 11.147 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.171 2.811 10.175 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.670 3.532 12.571 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.060 2.465 12.582 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.100 0.719 11.719 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.852 1.785 12.733 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.750 1.425 14.640 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.738 0.390 13.628 1.00 0.00 H new ATOM 0 HE ARG A 28 1.075 -0.240 14.562 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.579 -1.859 14.949 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.288 -3.199 13.834 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.337 -1.580 12.186 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.349 -3.042 12.283 1.00 0.00 H new ATOM 441 N LYS A 29 -3.123 1.391 9.915 1.00 0.00 N ATOM 442 CA LYS A 29 -3.777 0.158 9.345 1.00 0.00 C ATOM 443 C LYS A 29 -3.270 -0.110 7.918 1.00 0.00 C ATOM 444 O LYS A 29 -3.146 -1.252 7.515 1.00 0.00 O ATOM 445 CB LYS A 29 -5.290 0.427 9.322 1.00 0.00 C ATOM 446 CG LYS A 29 -5.900 0.038 10.670 1.00 0.00 C ATOM 447 CD LYS A 29 -7.358 -0.382 10.472 1.00 0.00 C ATOM 448 CE LYS A 29 -7.435 -1.902 10.315 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.582 -2.136 9.394 1.00 0.00 N ATOM 0 H LYS A 29 -3.761 2.143 10.177 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.541 -0.718 9.949 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.479 1.480 9.116 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.759 -0.144 8.521 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.333 -0.780 11.115 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.844 0.878 11.362 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.958 -0.063 11.324 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.772 0.107 9.590 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.509 -2.304 9.903 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.594 -2.391 11.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.699 -3.157 9.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.450 -1.749 9.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.399 -1.665 8.485 1.00 0.00 H new ATOM 463 N HIS A 30 -2.984 0.923 7.138 1.00 0.00 N ATOM 464 CA HIS A 30 -2.494 0.685 5.724 1.00 0.00 C ATOM 465 C HIS A 30 -1.317 -0.309 5.720 1.00 0.00 C ATOM 466 O HIS A 30 -1.226 -1.157 4.851 1.00 0.00 O ATOM 467 CB HIS A 30 -2.031 2.045 5.180 1.00 0.00 C ATOM 468 CG HIS A 30 -2.086 2.026 3.676 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.957 1.849 2.891 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.133 2.158 2.801 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.351 1.879 1.604 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.670 2.066 1.492 1.00 0.00 N ATOM 0 H HIS A 30 -3.066 1.902 7.412 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.287 0.261 5.108 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.667 2.840 5.568 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.016 2.257 5.515 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -0.003 1.720 3.227 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.164 2.311 3.085 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.682 1.766 0.764 1.00 0.00 H new ATOM 480 N LYS A 31 -0.421 -0.223 6.685 1.00 0.00 N ATOM 481 CA LYS A 31 0.732 -1.194 6.712 1.00 0.00 C ATOM 482 C LYS A 31 0.187 -2.614 6.902 1.00 0.00 C ATOM 483 O LYS A 31 0.446 -3.490 6.097 1.00 0.00 O ATOM 484 CB LYS A 31 1.626 -0.799 7.898 1.00 0.00 C ATOM 485 CG LYS A 31 3.067 -1.225 7.615 1.00 0.00 C ATOM 486 CD LYS A 31 3.820 -1.395 8.937 1.00 0.00 C ATOM 487 CE LYS A 31 5.290 -1.019 8.740 1.00 0.00 C ATOM 488 NZ LYS A 31 5.325 0.466 8.860 1.00 0.00 N ATOM 0 H LYS A 31 -0.436 0.462 7.440 1.00 0.00 H new ATOM 0 HA LYS A 31 1.302 -1.167 5.783 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.579 0.278 8.060 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.268 -1.274 8.811 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.077 -2.161 7.056 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.563 -0.478 6.996 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.373 -0.765 9.706 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.741 -2.426 9.283 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.923 -1.491 9.492 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.654 -1.345 7.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.965 0.857 8.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.368 0.848 8.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.666 0.730 9.807 1.00 0.00 H new ATOM 502 N GLU A 32 -0.587 -2.850 7.945 1.00 0.00 N ATOM 503 CA GLU A 32 -1.163 -4.229 8.144 1.00 0.00 C ATOM 504 C GLU A 32 -2.033 -4.594 6.929 1.00 0.00 C ATOM 505 O GLU A 32 -2.017 -5.718 6.465 1.00 0.00 O ATOM 506 CB GLU A 32 -2.023 -4.178 9.417 1.00 0.00 C ATOM 507 CG GLU A 32 -1.156 -4.513 10.633 1.00 0.00 C ATOM 508 CD GLU A 32 -0.807 -6.002 10.617 1.00 0.00 C ATOM 509 OE1 GLU A 32 0.296 -6.336 11.017 1.00 0.00 O ATOM 510 OE2 GLU A 32 -1.648 -6.783 10.204 1.00 0.00 O ATOM 0 H GLU A 32 -0.841 -2.162 8.654 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.379 -4.979 8.243 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.462 -3.187 9.532 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.848 -4.886 9.340 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.245 -3.915 10.619 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.687 -4.263 11.551 1.00 0.00 H new ATOM 517 N ASN A 33 -2.786 -3.643 6.398 1.00 0.00 N ATOM 518 CA ASN A 33 -3.643 -3.949 5.196 1.00 0.00 C ATOM 519 C ASN A 33 -2.769 -4.486 4.048 1.00 0.00 C ATOM 520 O ASN A 33 -3.174 -5.383 3.331 1.00 0.00 O ATOM 521 CB ASN A 33 -4.305 -2.623 4.780 1.00 0.00 C ATOM 522 CG ASN A 33 -5.525 -2.360 5.671 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.587 -2.840 6.786 1.00 0.00 O ATOM 524 ND2 ASN A 33 -6.508 -1.612 5.231 1.00 0.00 N ATOM 0 H ASN A 33 -2.842 -2.684 6.740 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.391 -4.707 5.428 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.592 -1.804 4.871 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.608 -2.668 3.734 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.319 -1.436 5.824 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.461 -1.207 4.296 1.00 0.00 H new ATOM 531 N VAL A 34 -1.573 -3.953 3.867 1.00 0.00 N ATOM 532 CA VAL A 34 -0.691 -4.465 2.753 1.00 0.00 C ATOM 533 C VAL A 34 -0.437 -5.976 2.931 1.00 0.00 C ATOM 534 O VAL A 34 -0.350 -6.702 1.958 1.00 0.00 O ATOM 535 CB VAL A 34 0.626 -3.669 2.832 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.636 -4.204 1.804 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.331 -2.196 2.531 1.00 0.00 C ATOM 0 H VAL A 34 -1.176 -3.201 4.430 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.160 -4.331 1.778 1.00 0.00 H new ATOM 0 HB VAL A 34 1.051 -3.774 3.830 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.561 -3.632 1.871 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.843 -5.254 2.010 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.221 -4.106 0.801 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.256 -1.622 2.584 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.095 -2.107 1.532 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.378 -1.810 3.263 1.00 0.00 H new ATOM 547 N LYS A 35 -0.322 -6.463 4.157 1.00 0.00 N ATOM 548 CA LYS A 35 -0.083 -7.945 4.356 1.00 0.00 C ATOM 549 C LYS A 35 -1.138 -8.755 3.584 1.00 0.00 C ATOM 550 O LYS A 35 -0.823 -9.754 2.967 1.00 0.00 O ATOM 551 CB LYS A 35 -0.211 -8.218 5.864 1.00 0.00 C ATOM 552 CG LYS A 35 0.188 -9.667 6.160 1.00 0.00 C ATOM 553 CD LYS A 35 -0.733 -10.247 7.236 1.00 0.00 C ATOM 554 CE LYS A 35 -0.507 -9.506 8.556 1.00 0.00 C ATOM 555 NZ LYS A 35 -1.686 -9.854 9.397 1.00 0.00 N ATOM 0 H LYS A 35 -0.382 -5.912 5.013 1.00 0.00 H new ATOM 0 HA LYS A 35 0.901 -8.236 3.988 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.427 -7.533 6.423 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.235 -8.038 6.191 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.123 -10.265 5.251 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.225 -9.708 6.495 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.774 -10.153 6.928 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.534 -11.311 7.365 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.423 -9.819 9.031 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.438 -8.430 8.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.605 -9.383 10.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.556 -9.538 8.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.722 -10.884 9.536 1.00 0.00 H new ATOM 569 N ASP A 36 -2.382 -8.318 3.597 1.00 0.00 N ATOM 570 CA ASP A 36 -3.442 -9.069 2.834 1.00 0.00 C ATOM 571 C ASP A 36 -3.065 -9.158 1.342 1.00 0.00 C ATOM 572 O ASP A 36 -3.425 -10.110 0.673 1.00 0.00 O ATOM 573 CB ASP A 36 -4.752 -8.282 3.000 1.00 0.00 C ATOM 574 CG ASP A 36 -5.897 -9.050 2.339 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.724 -8.413 1.707 1.00 0.00 O ATOM 576 OD2 ASP A 36 -5.928 -10.263 2.474 1.00 0.00 O ATOM 0 H ASP A 36 -2.706 -7.488 4.094 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.544 -10.086 3.211 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.965 -8.130 4.058 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.655 -7.294 2.549 1.00 0.00 H new ATOM 581 N TYR A 37 -2.343 -8.184 0.806 1.00 0.00 N ATOM 582 CA TYR A 37 -1.966 -8.260 -0.651 1.00 0.00 C ATOM 583 C TYR A 37 -0.951 -9.392 -0.874 1.00 0.00 C ATOM 584 O TYR A 37 -1.155 -10.250 -1.711 1.00 0.00 O ATOM 585 CB TYR A 37 -1.341 -6.905 -1.020 1.00 0.00 C ATOM 586 CG TYR A 37 -1.050 -6.871 -2.502 1.00 0.00 C ATOM 587 CD1 TYR A 37 -1.918 -6.198 -3.370 1.00 0.00 C ATOM 588 CD2 TYR A 37 0.088 -7.513 -3.007 1.00 0.00 C ATOM 589 CE1 TYR A 37 -1.647 -6.167 -4.744 1.00 0.00 C ATOM 590 CE2 TYR A 37 0.357 -7.481 -4.380 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.511 -6.808 -5.248 1.00 0.00 C ATOM 592 OH TYR A 37 -0.244 -6.777 -6.602 1.00 0.00 O ATOM 0 H TYR A 37 -2.007 -7.360 1.304 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.838 -8.468 -1.272 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.020 -6.095 -0.753 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.422 -6.750 -0.455 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -2.796 -5.703 -2.981 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.757 -8.032 -2.337 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -2.316 -5.648 -5.414 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.234 -7.976 -4.770 1.00 0.00 H new ATOM 0 HH TYR A 37 0.583 -7.270 -6.784 1.00 0.00 H new ATOM 602 N TYR A 38 0.140 -9.410 -0.129 1.00 0.00 N ATOM 603 CA TYR A 38 1.149 -10.506 -0.315 1.00 0.00 C ATOM 604 C TYR A 38 0.995 -11.593 0.771 1.00 0.00 C ATOM 605 O TYR A 38 1.966 -12.181 1.203 1.00 0.00 O ATOM 606 CB TYR A 38 2.543 -9.834 -0.284 1.00 0.00 C ATOM 607 CG TYR A 38 2.922 -9.344 1.106 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.628 -10.184 1.978 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.590 -8.044 1.510 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.996 -9.726 3.249 1.00 0.00 C ATOM 611 CE2 TYR A 38 2.955 -7.589 2.781 1.00 0.00 C ATOM 612 CZ TYR A 38 3.658 -8.430 3.651 1.00 0.00 C ATOM 613 OH TYR A 38 4.020 -7.979 4.904 1.00 0.00 O ATOM 0 H TYR A 38 0.369 -8.722 0.588 1.00 0.00 H new ATOM 0 HA TYR A 38 1.005 -11.022 -1.264 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.293 -10.544 -0.633 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.553 -8.993 -0.978 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.888 -11.186 1.669 1.00 0.00 H new ATOM 0 HD2 TYR A 38 2.051 -7.392 0.838 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.541 -10.374 3.919 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.694 -6.588 3.091 1.00 0.00 H new ATOM 0 HH TYR A 38 3.709 -7.057 5.022 1.00 0.00 H new ATOM 623 N GLN A 39 -0.220 -11.890 1.196 1.00 0.00 N ATOM 624 CA GLN A 39 -0.405 -12.962 2.236 1.00 0.00 C ATOM 625 C GLN A 39 -0.531 -14.337 1.559 1.00 0.00 C ATOM 626 O GLN A 39 -0.017 -15.322 2.054 1.00 0.00 O ATOM 627 CB GLN A 39 -1.698 -12.614 2.997 1.00 0.00 C ATOM 628 CG GLN A 39 -1.438 -12.661 4.506 1.00 0.00 C ATOM 629 CD GLN A 39 -1.743 -14.067 5.037 1.00 0.00 C ATOM 630 OE1 GLN A 39 -1.675 -15.030 4.298 1.00 0.00 O ATOM 631 NE2 GLN A 39 -2.079 -14.234 6.293 1.00 0.00 N ATOM 0 H GLN A 39 -1.078 -11.443 0.872 1.00 0.00 H new ATOM 0 HA GLN A 39 0.446 -13.009 2.915 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.045 -11.622 2.709 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.488 -13.317 2.732 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.401 -12.400 4.715 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.061 -11.926 5.016 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.137 -13.429 6.917 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.282 -15.169 6.647 1.00 0.00 H new ATOM 640 N LYS A 40 -1.200 -14.412 0.427 1.00 0.00 N ATOM 641 CA LYS A 40 -1.338 -15.731 -0.276 1.00 0.00 C ATOM 642 C LYS A 40 -0.464 -15.772 -1.545 1.00 0.00 C ATOM 643 O LYS A 40 -0.768 -16.489 -2.480 1.00 0.00 O ATOM 644 CB LYS A 40 -2.809 -15.821 -0.663 1.00 0.00 C ATOM 645 CG LYS A 40 -3.635 -16.267 0.545 1.00 0.00 C ATOM 646 CD LYS A 40 -3.726 -17.794 0.568 1.00 0.00 C ATOM 647 CE LYS A 40 -4.393 -18.248 1.868 1.00 0.00 C ATOM 648 NZ LYS A 40 -5.202 -19.441 1.488 1.00 0.00 N ATOM 0 H LYS A 40 -1.652 -13.623 -0.036 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.019 -16.558 0.359 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.161 -14.853 -1.019 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.936 -16.527 -1.483 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.176 -15.906 1.465 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.634 -15.834 0.495 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.299 -18.147 -0.289 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.730 -18.229 0.487 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.651 -18.499 2.626 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.021 -17.461 2.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.691 -19.811 2.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.904 -19.170 0.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.576 -20.176 1.100 1.00 0.00 H new ATOM 662 N TRP A 41 0.615 -15.018 -1.592 1.00 0.00 N ATOM 663 CA TRP A 41 1.491 -15.032 -2.807 1.00 0.00 C ATOM 664 C TRP A 41 2.793 -15.789 -2.504 1.00 0.00 C ATOM 665 O TRP A 41 3.131 -16.741 -3.184 1.00 0.00 O ATOM 666 CB TRP A 41 1.782 -13.557 -3.112 1.00 0.00 C ATOM 667 CG TRP A 41 2.409 -13.403 -4.470 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.186 -14.205 -5.541 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.351 -12.385 -4.916 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.935 -13.744 -6.609 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.669 -12.624 -6.275 1.00 0.00 C ATOM 672 CE3 TRP A 41 3.957 -11.287 -4.278 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.554 -11.803 -6.975 1.00 0.00 C ATOM 674 CZ3 TRP A 41 4.848 -10.459 -4.980 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.146 -10.718 -6.325 1.00 0.00 C ATOM 0 H TRP A 41 0.923 -14.397 -0.843 1.00 0.00 H new ATOM 0 HA TRP A 41 1.018 -15.531 -3.653 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.857 -12.983 -3.067 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.448 -13.149 -2.351 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.531 -15.063 -5.557 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.944 -14.179 -7.531 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.735 -11.080 -3.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.779 -12.005 -8.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.306 -9.618 -4.481 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.833 -10.078 -6.859 1.00 0.00 H new ATOM 686 N MET A 42 3.525 -15.381 -1.487 1.00 0.00 N ATOM 687 CA MET A 42 4.796 -16.087 -1.147 1.00 0.00 C ATOM 688 C MET A 42 4.802 -16.454 0.346 1.00 0.00 C ATOM 689 O MET A 42 5.707 -16.098 1.076 1.00 0.00 O ATOM 690 CB MET A 42 5.911 -15.084 -1.469 1.00 0.00 C ATOM 691 CG MET A 42 6.632 -15.512 -2.750 1.00 0.00 C ATOM 692 SD MET A 42 7.275 -14.048 -3.599 1.00 0.00 S ATOM 693 CE MET A 42 5.961 -13.910 -4.835 1.00 0.00 C ATOM 0 H MET A 42 3.293 -14.592 -0.884 1.00 0.00 H new ATOM 0 HA MET A 42 4.922 -17.015 -1.705 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.492 -14.086 -1.592 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.618 -15.033 -0.641 1.00 0.00 H new ATOM 0 HG2 MET A 42 7.448 -16.194 -2.510 1.00 0.00 H new ATOM 0 HG3 MET A 42 5.946 -16.052 -3.403 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.900 -12.881 -5.188 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.181 -14.569 -5.675 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.009 -14.197 -4.388 1.00 0.00 H new ATOM 703 N GLU A 43 3.792 -17.170 0.814 1.00 0.00 N ATOM 704 CA GLU A 43 3.739 -17.560 2.262 1.00 0.00 C ATOM 705 C GLU A 43 3.826 -16.309 3.157 1.00 0.00 C ATOM 706 O GLU A 43 3.623 -15.204 2.692 1.00 0.00 O ATOM 707 CB GLU A 43 4.948 -18.479 2.485 1.00 0.00 C ATOM 708 CG GLU A 43 4.540 -19.663 3.366 1.00 0.00 C ATOM 709 CD GLU A 43 3.989 -20.788 2.488 1.00 0.00 C ATOM 710 OE1 GLU A 43 4.774 -21.407 1.790 1.00 0.00 O ATOM 711 OE2 GLU A 43 2.790 -21.011 2.530 1.00 0.00 O ATOM 0 H GLU A 43 3.007 -17.497 0.252 1.00 0.00 H new ATOM 0 HA GLU A 43 2.805 -18.062 2.515 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.325 -18.839 1.528 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.757 -17.923 2.958 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.399 -20.019 3.935 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.787 -19.349 4.089 1.00 0.00 H new ATOM 718 N GLU A 44 4.125 -16.468 4.432 1.00 0.00 N ATOM 719 CA GLU A 44 4.219 -15.269 5.329 1.00 0.00 C ATOM 720 C GLU A 44 5.689 -14.867 5.526 1.00 0.00 C ATOM 721 O GLU A 44 6.132 -14.652 6.639 1.00 0.00 O ATOM 722 CB GLU A 44 3.595 -15.694 6.665 1.00 0.00 C ATOM 723 CG GLU A 44 3.071 -14.459 7.401 1.00 0.00 C ATOM 724 CD GLU A 44 1.847 -13.907 6.668 1.00 0.00 C ATOM 725 OE1 GLU A 44 0.823 -14.569 6.686 1.00 0.00 O ATOM 726 OE2 GLU A 44 1.956 -12.833 6.100 1.00 0.00 O ATOM 0 H GLU A 44 4.305 -17.365 4.882 1.00 0.00 H new ATOM 0 HA GLU A 44 3.703 -14.407 4.905 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.782 -16.398 6.491 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.336 -16.208 7.277 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.807 -14.719 8.426 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.849 -13.698 7.455 1.00 0.00 H new ATOM 733 N GLN A 45 6.449 -14.755 4.455 1.00 0.00 N ATOM 734 CA GLN A 45 7.884 -14.361 4.591 1.00 0.00 C ATOM 735 C GLN A 45 8.271 -13.391 3.463 1.00 0.00 C ATOM 736 O GLN A 45 8.976 -13.756 2.541 1.00 0.00 O ATOM 737 CB GLN A 45 8.668 -15.669 4.475 1.00 0.00 C ATOM 738 CG GLN A 45 8.386 -16.543 5.699 1.00 0.00 C ATOM 739 CD GLN A 45 9.296 -17.778 5.667 1.00 0.00 C ATOM 740 OE1 GLN A 45 8.827 -18.882 5.477 1.00 0.00 O ATOM 741 NE2 GLN A 45 10.587 -17.642 5.846 1.00 0.00 N ATOM 0 H GLN A 45 6.134 -14.920 3.499 1.00 0.00 H new ATOM 0 HA GLN A 45 8.089 -13.851 5.532 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.383 -16.197 3.565 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.735 -15.460 4.402 1.00 0.00 H new ATOM 0 HG2 GLN A 45 8.559 -15.974 6.613 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.340 -16.849 5.707 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.985 -16.717 6.006 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.194 -18.462 5.825 1.00 0.00 H new ATOM 750 N ALA A 46 7.813 -12.157 3.527 1.00 0.00 N ATOM 751 CA ALA A 46 8.158 -11.173 2.450 1.00 0.00 C ATOM 752 C ALA A 46 7.991 -9.730 2.955 1.00 0.00 C ATOM 753 O ALA A 46 7.060 -9.042 2.578 1.00 0.00 O ATOM 754 CB ALA A 46 7.171 -11.466 1.319 1.00 0.00 C ATOM 0 H ALA A 46 7.220 -11.794 4.273 1.00 0.00 H new ATOM 0 HA ALA A 46 9.194 -11.268 2.126 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.357 -10.785 0.488 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.299 -12.494 0.981 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.152 -11.327 1.680 1.00 0.00 H new ATOM 760 N GLN A 47 8.889 -9.260 3.798 1.00 0.00 N ATOM 761 CA GLN A 47 8.771 -7.859 4.306 1.00 0.00 C ATOM 762 C GLN A 47 9.922 -6.992 3.764 1.00 0.00 C ATOM 763 O GLN A 47 10.406 -6.107 4.445 1.00 0.00 O ATOM 764 CB GLN A 47 8.852 -7.972 5.829 1.00 0.00 C ATOM 765 CG GLN A 47 7.876 -6.979 6.465 1.00 0.00 C ATOM 766 CD GLN A 47 7.628 -7.368 7.928 1.00 0.00 C ATOM 767 OE1 GLN A 47 6.920 -8.318 8.200 1.00 0.00 O ATOM 768 NE2 GLN A 47 8.181 -6.674 8.892 1.00 0.00 N ATOM 0 H GLN A 47 9.690 -9.785 4.150 1.00 0.00 H new ATOM 0 HA GLN A 47 7.843 -7.386 3.985 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.611 -8.988 6.143 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.868 -7.767 6.166 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.282 -5.969 6.410 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.935 -6.975 5.915 1.00 0.00 H new ATOM 0 HE21 GLN A 47 8.776 -5.876 8.669 1.00 0.00 H new ATOM 0 HE22 GLN A 47 8.017 -6.932 9.865 1.00 0.00 H new ATOM 777 N SER A 48 10.359 -7.228 2.542 1.00 0.00 N ATOM 778 CA SER A 48 11.466 -6.400 1.966 1.00 0.00 C ATOM 779 C SER A 48 10.905 -5.482 0.867 1.00 0.00 C ATOM 780 O SER A 48 11.102 -4.282 0.900 1.00 0.00 O ATOM 781 CB SER A 48 12.461 -7.402 1.374 1.00 0.00 C ATOM 782 OG SER A 48 13.242 -6.756 0.378 1.00 0.00 O ATOM 0 H SER A 48 9.996 -7.955 1.926 1.00 0.00 H new ATOM 0 HA SER A 48 11.940 -5.763 2.713 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.106 -7.798 2.158 1.00 0.00 H new ATOM 0 HB3 SER A 48 11.928 -8.249 0.942 1.00 0.00 H new ATOM 0 HG SER A 48 13.881 -7.395 -0.002 1.00 0.00 H new ATOM 788 N LEU A 49 10.196 -6.033 -0.101 1.00 0.00 N ATOM 789 CA LEU A 49 9.615 -5.167 -1.190 1.00 0.00 C ATOM 790 C LEU A 49 8.617 -4.131 -0.618 1.00 0.00 C ATOM 791 O LEU A 49 8.349 -3.129 -1.255 1.00 0.00 O ATOM 792 CB LEU A 49 8.901 -6.112 -2.180 1.00 0.00 C ATOM 793 CG LEU A 49 7.754 -6.861 -1.474 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.465 -6.718 -2.288 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.106 -8.350 -1.341 1.00 0.00 C ATOM 0 H LEU A 49 9.997 -7.030 -0.184 1.00 0.00 H new ATOM 0 HA LEU A 49 10.405 -4.601 -1.683 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.507 -5.539 -3.020 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.614 -6.828 -2.588 1.00 0.00 H new ATOM 0 HG LEU A 49 7.609 -6.433 -0.482 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.657 -7.249 -1.785 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.206 -5.663 -2.377 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.614 -7.140 -3.282 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.291 -8.873 -0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.258 -8.778 -2.332 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.019 -8.457 -0.755 1.00 0.00 H new ATOM 807 N ILE A 50 8.064 -4.349 0.566 1.00 0.00 N ATOM 808 CA ILE A 50 7.094 -3.341 1.129 1.00 0.00 C ATOM 809 C ILE A 50 7.859 -2.103 1.629 1.00 0.00 C ATOM 810 O ILE A 50 7.470 -0.984 1.355 1.00 0.00 O ATOM 811 CB ILE A 50 6.371 -4.035 2.301 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.630 -5.285 1.793 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.370 -3.068 2.945 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.583 -4.897 0.741 1.00 0.00 C ATOM 0 H ILE A 50 8.239 -5.164 1.154 1.00 0.00 H new ATOM 0 HA ILE A 50 6.382 -3.008 0.374 1.00 0.00 H new ATOM 0 HB ILE A 50 7.110 -4.333 3.045 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.343 -5.988 1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.146 -5.792 2.627 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.864 -3.566 3.772 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.900 -2.192 3.319 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.634 -2.758 2.203 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.068 -5.792 0.392 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.860 -4.212 1.183 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.076 -4.411 -0.101 1.00 0.00 H new ATOM 826 N ASP A 51 8.940 -2.291 2.360 1.00 0.00 N ATOM 827 CA ASP A 51 9.712 -1.099 2.867 1.00 0.00 C ATOM 828 C ASP A 51 10.324 -0.326 1.687 1.00 0.00 C ATOM 829 O ASP A 51 10.325 0.891 1.676 1.00 0.00 O ATOM 830 CB ASP A 51 10.825 -1.643 3.777 1.00 0.00 C ATOM 831 CG ASP A 51 10.233 -2.025 5.136 1.00 0.00 C ATOM 832 OD1 ASP A 51 9.391 -1.287 5.621 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.633 -3.047 5.667 1.00 0.00 O ATOM 0 H ASP A 51 9.317 -3.201 2.624 1.00 0.00 H new ATOM 0 HA ASP A 51 9.062 -0.415 3.412 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.294 -2.512 3.316 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.604 -0.891 3.906 1.00 0.00 H new ATOM 838 N LYS A 52 10.846 -1.018 0.692 1.00 0.00 N ATOM 839 CA LYS A 52 11.457 -0.292 -0.482 1.00 0.00 C ATOM 840 C LYS A 52 10.418 0.628 -1.148 1.00 0.00 C ATOM 841 O LYS A 52 10.749 1.710 -1.598 1.00 0.00 O ATOM 842 CB LYS A 52 11.920 -1.369 -1.477 1.00 0.00 C ATOM 843 CG LYS A 52 13.352 -1.791 -1.142 1.00 0.00 C ATOM 844 CD LYS A 52 13.885 -2.711 -2.243 1.00 0.00 C ATOM 845 CE LYS A 52 15.384 -2.466 -2.434 1.00 0.00 C ATOM 846 NZ LYS A 52 16.007 -2.868 -1.143 1.00 0.00 N ATOM 0 H LYS A 52 10.876 -2.036 0.640 1.00 0.00 H new ATOM 0 HA LYS A 52 12.290 0.332 -0.159 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.255 -2.232 -1.431 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.872 -0.983 -2.495 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.989 -0.911 -1.049 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.375 -2.305 -0.181 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.707 -3.753 -1.978 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.354 -2.524 -3.176 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.778 -3.055 -3.263 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.587 -1.420 -2.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.019 -3.055 -1.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.894 -2.101 -0.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.544 -3.728 -0.787 1.00 0.00 H new ATOM 860 N THR A 53 9.166 0.216 -1.219 1.00 0.00 N ATOM 861 CA THR A 53 8.127 1.093 -1.862 1.00 0.00 C ATOM 862 C THR A 53 7.458 1.993 -0.809 1.00 0.00 C ATOM 863 O THR A 53 7.180 3.149 -1.070 1.00 0.00 O ATOM 864 CB THR A 53 7.094 0.144 -2.489 1.00 0.00 C ATOM 865 OG1 THR A 53 7.759 -0.784 -3.334 1.00 0.00 O ATOM 866 CG2 THR A 53 6.086 0.953 -3.307 1.00 0.00 C ATOM 0 H THR A 53 8.824 -0.677 -0.864 1.00 0.00 H new ATOM 0 HA THR A 53 8.570 1.749 -2.612 1.00 0.00 H new ATOM 0 HB THR A 53 6.568 -0.395 -1.701 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.023 -1.571 -2.812 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.354 0.279 -3.751 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.577 1.664 -2.657 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.608 1.493 -4.097 1.00 0.00 H new