USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 139 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 Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0925 X(o=-0.093,f=0.0097) USER MOD Single : A 12 HIS : no HD1:sc= -2.98! C(o=-3!,f=-2.6!) USER MOD Single : A 15 SER OG : rot 178:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -42:sc= 0.17 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -1.042 4.967 -0.267 1.00 0.00 N ATOM 11 CA CYS A 2 -1.026 4.886 -1.725 1.00 0.00 C ATOM 12 C CYS A 2 -2.333 4.207 -2.164 1.00 0.00 C ATOM 13 O CYS A 2 -3.204 4.906 -2.678 1.00 0.00 O ATOM 14 CB CYS A 2 0.263 4.108 -2.176 1.00 0.00 C ATOM 15 SG CYS A 2 0.081 3.414 -3.847 1.00 0.00 S ATOM 0 HA CYS A 2 -0.980 5.867 -2.199 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.120 4.781 -2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.469 3.304 -1.469 1.00 0.00 H new ATOM 20 N CYS A 3 -2.548 2.904 -1.922 1.00 0.00 N ATOM 21 CA CYS A 3 -3.875 2.330 -2.019 1.00 0.00 C ATOM 22 C CYS A 3 -4.761 2.881 -0.890 1.00 0.00 C ATOM 23 O CYS A 3 -5.977 2.911 -1.054 1.00 0.00 O ATOM 24 CB CYS A 3 -3.751 0.805 -1.938 1.00 0.00 C ATOM 25 SG CYS A 3 -5.308 -0.034 -2.310 1.00 0.00 S ATOM 0 H CYS A 3 -1.817 2.242 -1.660 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.342 2.597 -2.967 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.984 0.468 -2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.419 0.523 -0.939 1.00 0.00 H new ATOM 30 N GLY A 4 -4.164 3.316 0.236 1.00 0.00 N ATOM 31 CA GLY A 4 -4.852 3.695 1.470 1.00 0.00 C ATOM 32 C GLY A 4 -6.008 4.690 1.270 1.00 0.00 C ATOM 33 O GLY A 4 -6.124 5.315 0.219 1.00 0.00 O ATOM 0 H GLY A 4 -3.151 3.414 0.307 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.241 2.795 1.946 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.127 4.132 2.157 1.00 0.00 H new ATOM 37 N SER A 5 -6.859 4.819 2.301 1.00 0.00 N ATOM 38 CA SER A 5 -8.159 5.515 2.277 1.00 0.00 C ATOM 39 C SER A 5 -9.150 4.755 1.378 1.00 0.00 C ATOM 40 O SER A 5 -10.016 5.371 0.759 1.00 0.00 O ATOM 41 CB SER A 5 -7.982 6.966 1.792 1.00 0.00 C ATOM 42 OG SER A 5 -6.956 7.602 2.527 1.00 0.00 O ATOM 0 H SER A 5 -6.651 4.423 3.218 1.00 0.00 H new ATOM 0 HA SER A 5 -8.563 5.542 3.289 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.738 6.975 0.730 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.917 7.514 1.909 1.00 0.00 H new ATOM 0 HG SER A 5 -6.850 8.523 2.210 1.00 0.00 H new ATOM 48 N TYR A 6 -9.047 3.418 1.340 1.00 0.00 N ATOM 49 CA TYR A 6 -9.966 2.508 0.664 1.00 0.00 C ATOM 50 C TYR A 6 -9.979 1.185 1.447 1.00 0.00 C ATOM 51 O TYR A 6 -9.001 0.903 2.141 1.00 0.00 O ATOM 52 CB TYR A 6 -9.504 2.281 -0.785 1.00 0.00 C ATOM 53 CG TYR A 6 -9.907 3.398 -1.729 1.00 0.00 C ATOM 54 CD1 TYR A 6 -11.185 3.386 -2.318 1.00 0.00 C ATOM 55 CD2 TYR A 6 -9.014 4.447 -2.022 1.00 0.00 C ATOM 56 CE1 TYR A 6 -11.569 4.415 -3.195 1.00 0.00 C ATOM 57 CE2 TYR A 6 -9.405 5.485 -2.885 1.00 0.00 C ATOM 58 CZ TYR A 6 -10.681 5.468 -3.475 1.00 0.00 C ATOM 59 OH TYR A 6 -11.053 6.471 -4.322 1.00 0.00 O ATOM 0 H TYR A 6 -8.283 2.925 1.803 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.971 2.928 0.631 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -8.419 2.176 -0.800 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -9.920 1.341 -1.148 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -11.873 2.584 -2.095 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -8.027 4.454 -1.583 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -12.547 4.397 -3.654 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -8.724 6.297 -3.095 1.00 0.00 H new ATOM 0 HH TYR A 6 -10.322 7.118 -4.404 1.00 0.00 H new ATOM 69 N PRO A 7 -11.062 0.383 1.370 1.00 0.00 N ATOM 70 CA PRO A 7 -11.228 -0.868 2.111 1.00 0.00 C ATOM 71 C PRO A 7 -9.981 -1.763 2.081 1.00 0.00 C ATOM 72 O PRO A 7 -9.589 -2.258 1.026 1.00 0.00 O ATOM 73 CB PRO A 7 -12.427 -1.564 1.471 1.00 0.00 C ATOM 74 CG PRO A 7 -13.299 -0.395 1.032 1.00 0.00 C ATOM 75 CD PRO A 7 -12.286 0.676 0.633 1.00 0.00 C ATOM 0 HA PRO A 7 -11.385 -0.662 3.170 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -12.130 -2.187 0.627 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -12.944 -2.211 2.179 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -13.945 -0.667 0.197 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -13.948 -0.053 1.839 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -12.105 0.658 -0.442 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -12.657 1.671 0.877 1.00 0.00 H new ATOM 83 N ASN A 8 -9.365 -1.968 3.254 1.00 0.00 N ATOM 84 CA ASN A 8 -8.107 -2.687 3.418 1.00 0.00 C ATOM 85 C ASN A 8 -8.325 -4.204 3.456 1.00 0.00 C ATOM 86 O ASN A 8 -7.757 -4.895 4.300 1.00 0.00 O ATOM 87 CB ASN A 8 -7.418 -2.144 4.686 1.00 0.00 C ATOM 88 CG ASN A 8 -5.897 -2.179 4.525 1.00 0.00 C ATOM 89 OD1 ASN A 8 -5.232 -1.161 4.695 1.00 0.00 O ATOM 90 ND2 ASN A 8 -5.336 -3.330 4.158 1.00 0.00 N ATOM 0 H ASN A 8 -9.745 -1.626 4.137 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.456 -2.519 2.560 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.746 -1.122 4.876 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.712 -2.739 5.550 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.328 -3.382 4.011 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.914 -4.159 4.024 1.00 0.00 H new ATOM 97 N ALA A 9 -9.058 -4.735 2.466 1.00 0.00 N ATOM 98 CA ALA A 9 -8.995 -6.144 2.099 1.00 0.00 C ATOM 99 C ALA A 9 -7.543 -6.571 1.880 1.00 0.00 C ATOM 100 O ALA A 9 -7.046 -7.503 2.508 1.00 0.00 O ATOM 101 CB ALA A 9 -9.831 -6.364 0.834 1.00 0.00 C ATOM 0 H ALA A 9 -9.710 -4.192 1.900 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.400 -6.756 2.905 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -9.791 -7.416 0.550 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.865 -6.079 1.027 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.432 -5.754 0.024 1.00 0.00 H new ATOM 107 N ALA A 10 -6.877 -5.828 1.003 1.00 0.00 N ATOM 108 CA ALA A 10 -5.447 -5.879 0.740 1.00 0.00 C ATOM 109 C ALA A 10 -4.999 -4.520 0.196 1.00 0.00 C ATOM 110 O ALA A 10 -4.392 -4.441 -0.870 1.00 0.00 O ATOM 111 CB ALA A 10 -5.159 -7.008 -0.258 1.00 0.00 C ATOM 0 H ALA A 10 -7.350 -5.134 0.424 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.890 -6.086 1.654 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.089 -7.051 -0.459 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.488 -7.958 0.163 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.696 -6.818 -1.188 1.00 0.00 H new ATOM 117 N CYS A 11 -5.321 -3.446 0.928 1.00 0.00 N ATOM 118 CA CYS A 11 -5.107 -2.068 0.490 1.00 0.00 C ATOM 119 C CYS A 11 -4.251 -1.328 1.510 1.00 0.00 C ATOM 120 O CYS A 11 -4.555 -0.218 1.945 1.00 0.00 O ATOM 121 CB CYS A 11 -6.500 -1.438 0.322 1.00 0.00 C ATOM 122 SG CYS A 11 -6.595 0.014 -0.729 1.00 0.00 S ATOM 0 H CYS A 11 -5.743 -3.515 1.854 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.568 -2.016 -0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.172 -2.196 -0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.876 -1.171 1.310 1.00 0.00 H new ATOM 127 N HIS A 12 -3.130 -1.974 1.832 1.00 0.00 N ATOM 128 CA HIS A 12 -2.038 -1.456 2.639 1.00 0.00 C ATOM 129 C HIS A 12 -1.144 -0.644 1.691 1.00 0.00 C ATOM 130 O HIS A 12 -1.213 -0.832 0.474 1.00 0.00 O ATOM 131 CB HIS A 12 -1.338 -2.686 3.269 1.00 0.00 C ATOM 132 CG HIS A 12 -0.601 -2.471 4.599 1.00 0.00 C ATOM 133 ND1 HIS A 12 -1.384 -2.546 5.753 1.00 0.00 N ATOM 134 CD2 HIS A 12 0.710 -2.220 4.999 1.00 0.00 C ATOM 135 CE1 HIS A 12 -0.556 -2.351 6.777 1.00 0.00 C ATOM 136 NE2 HIS A 12 0.705 -2.148 6.377 1.00 0.00 N ATOM 0 H HIS A 12 -2.955 -2.928 1.515 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.338 -0.796 3.453 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.089 -3.461 3.421 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.622 -3.074 2.545 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.568 -2.104 4.353 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.866 -2.356 7.812 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.511 -1.973 6.978 1.00 0.00 H new ATOM 144 N PRO A 13 -0.312 0.256 2.222 1.00 0.00 N ATOM 145 CA PRO A 13 0.779 0.955 1.568 1.00 0.00 C ATOM 146 C PRO A 13 1.879 -0.037 1.109 1.00 0.00 C ATOM 147 O PRO A 13 3.040 0.144 1.474 1.00 0.00 O ATOM 148 CB PRO A 13 1.220 1.901 2.679 1.00 0.00 C ATOM 149 CG PRO A 13 1.046 1.168 3.964 1.00 0.00 C ATOM 150 CD PRO A 13 -0.338 0.663 3.609 1.00 0.00 C ATOM 0 HA PRO A 13 0.521 1.477 0.647 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.259 2.200 2.542 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.622 2.813 2.670 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.778 0.377 4.124 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.071 1.809 4.846 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.616 -0.175 4.249 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.082 1.444 3.765 1.00 0.00 H new ATOM 158 N CYS A 14 1.527 -1.131 0.401 1.00 0.00 N ATOM 159 CA CYS A 14 2.428 -2.289 0.223 1.00 0.00 C ATOM 160 C CYS A 14 1.925 -3.165 -0.926 1.00 0.00 C ATOM 161 O CYS A 14 2.726 -3.559 -1.769 1.00 0.00 O ATOM 162 CB CYS A 14 2.508 -3.054 1.537 1.00 0.00 C ATOM 163 SG CYS A 14 3.707 -4.388 1.462 1.00 0.00 S ATOM 0 H CYS A 14 0.622 -1.236 -0.058 1.00 0.00 H new ATOM 0 HA CYS A 14 3.433 -1.958 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.777 -2.368 2.341 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.527 -3.461 1.781 1.00 0.00 H new ATOM 168 N SER A 15 0.613 -3.442 -1.000 1.00 0.00 N ATOM 169 CA SER A 15 0.000 -4.057 -2.172 1.00 0.00 C ATOM 170 C SER A 15 0.217 -3.203 -3.436 1.00 0.00 C ATOM 171 O SER A 15 0.186 -3.757 -4.534 1.00 0.00 O ATOM 172 CB SER A 15 -1.498 -4.235 -1.899 1.00 0.00 C ATOM 173 OG SER A 15 -2.096 -4.962 -2.952 1.00 0.00 O ATOM 0 H SER A 15 -0.045 -3.243 -0.247 1.00 0.00 H new ATOM 0 HA SER A 15 0.468 -5.024 -2.353 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.645 -4.759 -0.955 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.977 -3.261 -1.800 1.00 0.00 H new ATOM 0 HG SER A 15 -3.045 -5.106 -2.753 1.00 0.00 H new ATOM 179 N CYS A 16 0.461 -1.885 -3.312 1.00 0.00 N ATOM 180 CA CYS A 16 0.917 -1.075 -4.448 1.00 0.00 C ATOM 181 C CYS A 16 2.231 -1.649 -4.996 1.00 0.00 C ATOM 182 O CYS A 16 2.982 -2.321 -4.293 1.00 0.00 O ATOM 183 CB CYS A 16 1.158 0.396 -4.065 1.00 0.00 C ATOM 184 SG CYS A 16 -0.332 1.400 -3.864 1.00 0.00 S ATOM 0 H CYS A 16 0.350 -1.365 -2.442 1.00 0.00 H new ATOM 0 HA CYS A 16 0.127 -1.109 -5.198 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.722 0.423 -3.133 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.784 0.855 -4.830 1.00 0.00 H new ATOM 189 N LYS A 17 2.512 -1.369 -6.271 1.00 0.00 N ATOM 190 CA LYS A 17 3.703 -1.843 -6.946 1.00 0.00 C ATOM 191 C LYS A 17 4.919 -1.059 -6.445 1.00 0.00 C ATOM 192 O LYS A 17 5.832 -1.654 -5.876 1.00 0.00 O ATOM 193 CB LYS A 17 3.503 -1.686 -8.453 1.00 0.00 C ATOM 194 CG LYS A 17 2.534 -2.751 -8.979 1.00 0.00 C ATOM 195 CD LYS A 17 2.352 -2.590 -10.492 1.00 0.00 C ATOM 196 CE LYS A 17 1.395 -3.660 -11.026 1.00 0.00 C ATOM 197 NZ LYS A 17 1.224 -3.539 -12.484 1.00 0.00 N ATOM 0 H LYS A 17 1.907 -0.800 -6.862 1.00 0.00 H new ATOM 0 HA LYS A 17 3.881 -2.897 -6.730 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.114 -0.692 -8.673 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.462 -1.774 -8.964 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.917 -3.746 -8.754 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.571 -2.659 -8.476 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.961 -1.597 -10.715 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.317 -2.672 -10.993 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.780 -4.650 -10.783 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.427 -3.565 -10.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.571 -4.276 -12.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.835 -2.602 -12.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.145 -3.654 -12.952 1.00 0.00 H new ATOM 211 N ASP A 18 4.921 0.267 -6.628 1.00 0.00 N ATOM 212 CA ASP A 18 5.924 1.176 -6.111 1.00 0.00 C ATOM 213 C ASP A 18 5.365 1.813 -4.842 1.00 0.00 C ATOM 214 O ASP A 18 4.793 2.900 -4.886 1.00 0.00 O ATOM 215 CB ASP A 18 6.243 2.220 -7.186 1.00 0.00 C ATOM 216 CG ASP A 18 6.877 1.566 -8.411 1.00 0.00 C ATOM 217 OD1 ASP A 18 6.184 1.336 -9.400 1.00 0.00 O ATOM 218 OD2 ASP A 18 8.188 1.213 -8.289 1.00 0.00 O ATOM 0 H ASP A 18 4.193 0.743 -7.161 1.00 0.00 H new ATOM 0 HA ASP A 18 6.852 0.661 -5.863 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.329 2.738 -7.478 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.920 2.971 -6.779 1.00 0.00 H new ATOM 224 N ARG A 19 5.322 1.015 -3.770 1.00 0.00 N ATOM 225 CA ARG A 19 4.572 1.319 -2.564 1.00 0.00 C ATOM 226 C ARG A 19 5.338 2.300 -1.661 1.00 0.00 C ATOM 227 O ARG A 19 6.536 2.519 -1.841 1.00 0.00 O ATOM 228 CB ARG A 19 4.273 -0.023 -1.864 1.00 0.00 C ATOM 229 CG ARG A 19 5.466 -0.804 -1.233 1.00 0.00 C ATOM 230 CD ARG A 19 6.846 -0.726 -1.909 1.00 0.00 C ATOM 231 NE ARG A 19 7.032 -1.628 -3.065 1.00 0.00 N ATOM 232 CZ ARG A 19 8.210 -1.779 -3.698 1.00 0.00 C ATOM 233 NH1 ARG A 19 9.311 -1.146 -3.267 1.00 0.00 N ATOM 234 NH2 ARG A 19 8.283 -2.567 -4.778 1.00 0.00 N ATOM 0 H ARG A 19 5.819 0.126 -3.723 1.00 0.00 H new ATOM 0 HA ARG A 19 3.636 1.822 -2.804 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.545 0.167 -1.076 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.792 -0.678 -2.591 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.582 -0.456 -0.207 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.182 -1.855 -1.183 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.014 0.299 -2.238 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.610 -0.952 -1.166 1.00 0.00 H new ATOM 0 HE ARG A 19 6.229 -2.161 -3.399 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.263 -0.540 -2.448 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.196 -1.271 -3.758 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.449 -3.048 -5.116 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.172 -2.686 -5.263 1.00 0.00 H new ATOM 263 N SER A 21 7.575 3.051 1.108 1.00 0.00 N ATOM 264 CA SER A 21 8.635 2.088 1.349 1.00 0.00 C ATOM 265 C SER A 21 8.802 1.739 2.824 1.00 0.00 C ATOM 266 O SER A 21 9.728 1.006 3.159 1.00 0.00 O ATOM 267 CB SER A 21 9.933 2.662 0.810 1.00 0.00 C ATOM 268 OG SER A 21 10.201 3.940 1.353 1.00 0.00 O ATOM 0 HA SER A 21 8.368 1.162 0.840 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.756 1.986 1.044 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.878 2.732 -0.276 1.00 0.00 H new ATOM 0 HG SER A 21 9.373 4.464 1.381 1.00 0.00 H new ATOM 274 N TYR A 22 7.904 2.184 3.707 1.00 0.00 N ATOM 275 CA TYR A 22 7.773 1.529 4.991 1.00 0.00 C ATOM 276 C TYR A 22 7.482 0.034 4.816 1.00 0.00 C ATOM 277 O TYR A 22 7.968 -0.751 5.625 1.00 0.00 O ATOM 278 CB TYR A 22 6.662 2.185 5.829 1.00 0.00 C ATOM 279 CG TYR A 22 5.727 3.203 5.195 1.00 0.00 C ATOM 280 CD1 TYR A 22 6.196 4.496 4.891 1.00 0.00 C ATOM 281 CD2 TYR A 22 4.359 2.905 5.031 1.00 0.00 C ATOM 282 CE1 TYR A 22 5.294 5.505 4.515 1.00 0.00 C ATOM 283 CE2 TYR A 22 3.452 3.928 4.704 1.00 0.00 C ATOM 284 CZ TYR A 22 3.918 5.226 4.439 1.00 0.00 C ATOM 285 OH TYR A 22 3.035 6.208 4.090 1.00 0.00 O ATOM 0 H TYR A 22 7.277 2.974 3.555 1.00 0.00 H new ATOM 0 HA TYR A 22 8.721 1.640 5.518 1.00 0.00 H new ATOM 0 HB2 TYR A 22 6.043 1.383 6.230 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.142 2.672 6.678 1.00 0.00 H new ATOM 0 HD1 TYR A 22 7.253 4.712 4.947 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.008 1.891 5.156 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.658 6.495 4.284 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.394 3.715 4.656 1.00 0.00 H new ATOM 0 HH TYR A 22 2.125 5.843 4.085 1.00 0.00 H new ATOM 295 N CYS A 23 6.705 -0.380 3.802 1.00 0.00 N ATOM 296 CA CYS A 23 6.637 -1.808 3.462 1.00 0.00 C ATOM 297 C CYS A 23 7.614 -2.084 2.316 1.00 0.00 C ATOM 298 O CYS A 23 7.246 -2.456 1.203 1.00 0.00 O ATOM 299 CB CYS A 23 5.234 -2.219 3.082 1.00 0.00 C ATOM 300 SG CYS A 23 5.052 -4.015 2.924 1.00 0.00 S ATOM 0 H CYS A 23 6.133 0.232 3.221 1.00 0.00 H new ATOM 0 HA CYS A 23 6.915 -2.398 4.335 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.536 -1.852 3.834 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.964 -1.746 2.138 1.00 0.00 H new ATOM 305 N GLY A 24 8.883 -1.871 2.624 1.00 0.00 N ATOM 306 CA GLY A 24 10.006 -2.071 1.722 1.00 0.00 C ATOM 307 C GLY A 24 11.299 -1.609 2.382 1.00 0.00 C ATOM 308 O GLY A 24 11.907 -0.642 1.925 1.00 0.00 O ATOM 0 H GLY A 24 9.170 -1.541 3.545 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.083 -3.124 1.453 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.843 -1.517 0.798 1.00 0.00 H new ATOM 312 N GLN A 25 11.700 -2.302 3.459 1.00 0.00 N ATOM 313 CA GLN A 25 12.850 -1.954 4.295 1.00 0.00 C ATOM 314 C GLN A 25 13.796 -3.156 4.321 1.00 0.00 C ATOM 315 O GLN A 25 14.962 -3.047 3.949 1.00 0.00 O ATOM 316 CB GLN A 25 12.368 -1.586 5.747 1.00 0.00 C ATOM 317 CG GLN A 25 11.024 -0.857 5.713 1.00 0.00 C ATOM 318 CD GLN A 25 10.683 -0.273 7.081 1.00 0.00 C ATOM 319 OE1 GLN A 25 10.191 -0.980 7.958 1.00 0.00 O ATOM 320 NE2 GLN A 25 10.943 1.022 7.268 1.00 0.00 N ATOM 0 H GLN A 25 11.217 -3.142 3.778 1.00 0.00 H new ATOM 0 HA GLN A 25 13.371 -1.086 3.890 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.278 -2.493 6.344 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.114 -0.957 6.233 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.058 -0.059 4.971 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.240 -1.547 5.403 1.00 0.00 H new ATOM 0 HE21 GLN A 25 11.352 1.574 6.514 1.00 0.00 H new ATOM 0 HE22 GLN A 25 10.733 1.460 8.165 1.00 0.00 H new