USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 250 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 2 SER OG : rot -57:sc= 0.244 USER MOD Set 1.2: A 10 TYR OH : rot -168:sc= -4.53 USER MOD Single : A 1 VAL N :NH3+ 174:sc= -0.46 (180deg=-0.523) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -41:sc= 0.303 USER MOD Single : A 7 LYS NZ :NH3+ -160:sc= -2.45 (180deg=-3.31!) USER MOD Single : A 15 LYS NZ :NH3+ 155:sc= -0.01 (180deg=-0.413) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 17 THR OG1 : rot 89:sc= 1.07 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.229 X(o=-0.23,f=-0.58) USER MOD Single : A 28 LYS NZ :NH3+ -175:sc= -1.48 (180deg=-1.72) USER MOD Single : A 30 LYS NZ :NH3+ 135:sc= -1.54 (180deg=-3.5!) USER MOD Single : A 32 ASN : amide:sc= -1.57 X(o=-1.6,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -8.452 0.539 -6.342 1.00 1.00 N ATOM 2 CA VAL A 1 -6.977 0.662 -6.199 1.00 1.00 C ATOM 3 C VAL A 1 -6.589 2.037 -5.667 1.00 1.00 C ATOM 4 O VAL A 1 -7.154 3.051 -6.073 1.00 1.00 O ATOM 5 CB VAL A 1 -6.264 0.428 -7.543 1.00 1.00 C ATOM 6 CG1 VAL A 1 -6.448 -1.010 -8.004 1.00 1.00 C ATOM 7 CG2 VAL A 1 -6.776 1.401 -8.595 1.00 1.00 C ATOM 0 H1 VAL A 1 -8.682 -0.366 -6.800 1.00 1.00 H new ATOM 0 H2 VAL A 1 -8.896 0.574 -5.402 1.00 1.00 H new ATOM 0 H3 VAL A 1 -8.811 1.323 -6.924 1.00 1.00 H new ATOM 0 HA VAL A 1 -6.663 -0.102 -5.488 1.00 1.00 H new ATOM 0 HB VAL A 1 -5.198 0.606 -7.403 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -5.937 -1.155 -8.956 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -6.029 -1.687 -7.260 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -7.511 -1.219 -8.127 1.00 1.00 H new ATOM 0 HG21 VAL A 1 -6.261 1.221 -9.539 1.00 1.00 H new ATOM 0 HG22 VAL A 1 -7.848 1.257 -8.733 1.00 1.00 H new ATOM 0 HG23 VAL A 1 -6.587 2.423 -8.268 1.00 1.00 H new ATOM 19 N SER A 2 -5.621 2.062 -4.756 1.00 1.00 N ATOM 20 CA SER A 2 -5.156 3.313 -4.168 1.00 1.00 C ATOM 21 C SER A 2 -6.268 3.989 -3.374 1.00 1.00 C ATOM 22 O SER A 2 -7.426 3.995 -3.791 1.00 1.00 O ATOM 23 CB SER A 2 -4.643 4.257 -5.258 1.00 1.00 C ATOM 24 OG SER A 2 -3.925 3.547 -6.252 1.00 1.00 O ATOM 0 H SER A 2 -5.144 1.230 -4.409 1.00 1.00 H new ATOM 0 HA SER A 2 -4.338 3.081 -3.486 1.00 1.00 H new ATOM 0 HB2 SER A 2 -5.483 4.780 -5.715 1.00 1.00 H new ATOM 0 HB3 SER A 2 -4.000 5.016 -4.813 1.00 1.00 H new ATOM 0 HG SER A 2 -3.182 3.062 -5.835 1.00 1.00 H new ATOM 30 N CYS A 3 -5.908 4.557 -2.229 1.00 1.00 N ATOM 31 CA CYS A 3 -6.876 5.237 -1.375 1.00 1.00 C ATOM 32 C CYS A 3 -6.551 6.721 -1.256 1.00 1.00 C ATOM 33 O CYS A 3 -5.504 7.178 -1.712 1.00 1.00 O ATOM 34 CB CYS A 3 -6.900 4.602 0.017 1.00 1.00 C ATOM 35 SG CYS A 3 -6.907 2.780 0.011 1.00 1.00 S ATOM 0 H CYS A 3 -4.953 4.560 -1.870 1.00 1.00 H new ATOM 0 HA CYS A 3 -7.859 5.131 -1.834 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.031 4.948 0.576 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.783 4.955 0.549 1.00 1.00 H new ATOM 40 N THR A 4 -7.457 7.466 -0.634 1.00 1.00 N ATOM 41 CA THR A 4 -7.272 8.899 -0.443 1.00 1.00 C ATOM 42 C THR A 4 -7.727 9.315 0.951 1.00 1.00 C ATOM 43 O THR A 4 -8.190 10.436 1.157 1.00 1.00 O ATOM 44 CB THR A 4 -8.049 9.682 -1.502 1.00 1.00 C ATOM 45 OG1 THR A 4 -9.336 9.123 -1.697 1.00 1.00 O ATOM 46 CG2 THR A 4 -7.357 9.717 -2.848 1.00 1.00 C ATOM 0 H THR A 4 -8.329 7.100 -0.252 1.00 1.00 H new ATOM 0 HA THR A 4 -6.211 9.124 -0.546 1.00 1.00 H new ATOM 0 HB THR A 4 -8.114 10.700 -1.117 1.00 1.00 H new ATOM 0 HG1 THR A 4 -9.817 9.639 -2.377 1.00 1.00 H new ATOM 0 HG21 THR A 4 -7.961 10.288 -3.553 1.00 1.00 H new ATOM 0 HG22 THR A 4 -6.380 10.188 -2.743 1.00 1.00 H new ATOM 0 HG23 THR A 4 -7.231 8.700 -3.219 1.00 1.00 H new ATOM 54 N GLY A 5 -7.594 8.398 1.905 1.00 1.00 N ATOM 55 CA GLY A 5 -7.999 8.681 3.269 1.00 1.00 C ATOM 56 C GLY A 5 -6.982 9.518 4.018 1.00 1.00 C ATOM 57 O GLY A 5 -6.617 10.608 3.575 1.00 1.00 O ATOM 0 H GLY A 5 -7.213 7.464 1.757 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -8.956 9.202 3.259 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -8.153 7.742 3.800 1.00 1.00 H new ATOM 61 N SER A 6 -6.529 9.010 5.160 1.00 1.00 N ATOM 62 CA SER A 6 -5.554 9.721 5.979 1.00 1.00 C ATOM 63 C SER A 6 -4.903 8.782 7.006 1.00 1.00 C ATOM 64 O SER A 6 -4.552 7.650 6.680 1.00 1.00 O ATOM 65 CB SER A 6 -6.231 10.907 6.676 1.00 1.00 C ATOM 66 OG SER A 6 -7.090 11.601 5.788 1.00 1.00 O ATOM 0 H SER A 6 -6.821 8.109 5.539 1.00 1.00 H new ATOM 0 HA SER A 6 -4.762 10.096 5.331 1.00 1.00 H new ATOM 0 HB2 SER A 6 -6.801 10.551 7.534 1.00 1.00 H new ATOM 0 HB3 SER A 6 -5.472 11.589 7.059 1.00 1.00 H new ATOM 0 HG SER A 6 -6.662 11.674 4.909 1.00 1.00 H new ATOM 72 N LYS A 7 -4.734 9.271 8.237 1.00 1.00 N ATOM 73 CA LYS A 7 -4.120 8.505 9.322 1.00 1.00 C ATOM 74 C LYS A 7 -2.845 7.800 8.869 1.00 1.00 C ATOM 75 O LYS A 7 -2.485 6.749 9.397 1.00 1.00 O ATOM 76 CB LYS A 7 -5.115 7.510 9.932 1.00 1.00 C ATOM 77 CG LYS A 7 -5.327 6.240 9.122 1.00 1.00 C ATOM 78 CD LYS A 7 -6.800 6.026 8.799 1.00 1.00 C ATOM 79 CE LYS A 7 -7.064 6.117 7.308 1.00 1.00 C ATOM 80 NZ LYS A 7 -6.402 5.014 6.560 1.00 1.00 N ATOM 0 H LYS A 7 -5.020 10.212 8.509 1.00 1.00 H new ATOM 0 HA LYS A 7 -3.838 9.216 10.098 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -4.767 7.235 10.928 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -6.076 8.009 10.056 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -4.755 6.297 8.196 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -4.947 5.384 9.679 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -7.115 5.049 9.166 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -7.400 6.771 9.321 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -8.138 6.085 7.127 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -6.706 7.076 6.934 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -6.310 5.280 5.559 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -5.458 4.841 6.960 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -6.975 4.149 6.638 1.00 1.00 H new ATOM 94 N ASP A 8 -2.172 8.396 7.885 1.00 1.00 N ATOM 95 CA ASP A 8 -0.929 7.861 7.343 1.00 1.00 C ATOM 96 C ASP A 8 -1.097 6.422 6.907 1.00 1.00 C ATOM 97 O ASP A 8 -0.432 5.515 7.403 1.00 1.00 O ATOM 98 CB ASP A 8 0.222 7.994 8.346 1.00 1.00 C ATOM 99 CG ASP A 8 0.022 7.178 9.608 1.00 1.00 C ATOM 100 OD1 ASP A 8 0.448 6.004 9.631 1.00 1.00 O ATOM 101 OD2 ASP A 8 -0.555 7.715 10.576 1.00 1.00 O ATOM 0 H ASP A 8 -2.476 9.264 7.443 1.00 1.00 H new ATOM 0 HA ASP A 8 -0.676 8.453 6.464 1.00 1.00 H new ATOM 0 HB2 ASP A 8 1.150 7.684 7.865 1.00 1.00 H new ATOM 0 HB3 ASP A 8 0.339 9.044 8.616 1.00 1.00 H new ATOM 106 N CYS A 9 -1.999 6.234 5.966 1.00 1.00 N ATOM 107 CA CYS A 9 -2.275 4.906 5.426 1.00 1.00 C ATOM 108 C CYS A 9 -1.327 4.570 4.284 1.00 1.00 C ATOM 109 O CYS A 9 -0.479 3.687 4.402 1.00 1.00 O ATOM 110 CB CYS A 9 -3.714 4.808 4.947 1.00 1.00 C ATOM 111 SG CYS A 9 -4.470 3.161 5.155 1.00 1.00 S ATOM 0 H CYS A 9 -2.558 6.981 5.554 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.119 4.185 6.229 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -4.314 5.540 5.487 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -3.752 5.081 3.892 1.00 1.00 H new ATOM 116 N TYR A 10 -1.480 5.288 3.183 1.00 1.00 N ATOM 117 CA TYR A 10 -0.646 5.085 2.007 1.00 1.00 C ATOM 118 C TYR A 10 0.815 5.434 2.296 1.00 1.00 C ATOM 119 O TYR A 10 1.703 5.102 1.515 1.00 1.00 O ATOM 120 CB TYR A 10 -1.163 5.963 0.862 1.00 1.00 C ATOM 121 CG TYR A 10 -1.425 5.223 -0.431 1.00 1.00 C ATOM 122 CD1 TYR A 10 -1.938 3.932 -0.434 1.00 1.00 C ATOM 123 CD2 TYR A 10 -1.168 5.830 -1.654 1.00 1.00 C ATOM 124 CE1 TYR A 10 -2.186 3.267 -1.620 1.00 1.00 C ATOM 125 CE2 TYR A 10 -1.412 5.171 -2.843 1.00 1.00 C ATOM 126 CZ TYR A 10 -1.921 3.890 -2.821 1.00 1.00 C ATOM 127 OH TYR A 10 -2.172 3.231 -4.006 1.00 1.00 O ATOM 0 H TYR A 10 -2.180 6.023 3.078 1.00 1.00 H new ATOM 0 HA TYR A 10 -0.696 4.033 1.728 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -2.086 6.447 1.181 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.437 6.754 0.672 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -2.146 3.440 0.505 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.771 6.834 -1.675 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -2.586 2.264 -1.606 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -1.205 5.657 -3.785 1.00 1.00 H new ATOM 0 HH TYR A 10 -1.766 3.726 -4.748 1.00 1.00 H new ATOM 137 N ALA A 11 1.056 6.130 3.406 1.00 1.00 N ATOM 138 CA ALA A 11 2.412 6.546 3.764 1.00 1.00 C ATOM 139 C ALA A 11 3.305 5.384 4.201 1.00 1.00 C ATOM 140 O ALA A 11 4.241 5.016 3.492 1.00 1.00 O ATOM 141 CB ALA A 11 2.370 7.624 4.837 1.00 1.00 C ATOM 0 H ALA A 11 0.336 6.416 4.069 1.00 1.00 H new ATOM 0 HA ALA A 11 2.862 6.953 2.859 1.00 1.00 H new ATOM 0 HB1 ALA A 11 3.387 7.923 5.092 1.00 1.00 H new ATOM 0 HB2 ALA A 11 1.821 8.488 4.463 1.00 1.00 H new ATOM 0 HB3 ALA A 11 1.872 7.234 5.725 1.00 1.00 H new ATOM 147 N PRO A 12 3.043 4.795 5.382 1.00 1.00 N ATOM 148 CA PRO A 12 3.838 3.684 5.912 1.00 1.00 C ATOM 149 C PRO A 12 4.088 2.601 4.874 1.00 1.00 C ATOM 150 O PRO A 12 5.073 1.866 4.951 1.00 1.00 O ATOM 151 CB PRO A 12 2.984 3.135 7.068 1.00 1.00 C ATOM 152 CG PRO A 12 1.673 3.848 6.973 1.00 1.00 C ATOM 153 CD PRO A 12 1.962 5.156 6.300 1.00 1.00 C ATOM 0 HA PRO A 12 4.829 4.014 6.223 1.00 1.00 H new ATOM 0 HB2 PRO A 12 2.851 2.057 6.979 1.00 1.00 H new ATOM 0 HB3 PRO A 12 3.462 3.319 8.030 1.00 1.00 H new ATOM 0 HG2 PRO A 12 0.952 3.265 6.400 1.00 1.00 H new ATOM 0 HG3 PRO A 12 1.242 4.005 7.962 1.00 1.00 H new ATOM 0 HD2 PRO A 12 1.091 5.544 5.772 1.00 1.00 H new ATOM 0 HD3 PRO A 12 2.270 5.922 7.012 1.00 1.00 H new ATOM 161 N CYS A 13 3.187 2.501 3.907 1.00 1.00 N ATOM 162 CA CYS A 13 3.307 1.502 2.859 1.00 1.00 C ATOM 163 C CYS A 13 4.022 2.049 1.632 1.00 1.00 C ATOM 164 O CYS A 13 4.938 1.415 1.115 1.00 1.00 O ATOM 165 CB CYS A 13 1.936 0.978 2.476 1.00 1.00 C ATOM 166 SG CYS A 13 1.677 -0.789 2.843 1.00 1.00 S ATOM 0 H CYS A 13 2.365 3.100 3.828 1.00 1.00 H new ATOM 0 HA CYS A 13 3.910 0.683 3.253 1.00 1.00 H new ATOM 0 HB2 CYS A 13 1.178 1.560 3.000 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.783 1.142 1.409 1.00 1.00 H new ATOM 171 N ARG A 14 3.602 3.220 1.154 1.00 1.00 N ATOM 172 CA ARG A 14 4.219 3.810 -0.026 1.00 1.00 C ATOM 173 C ARG A 14 5.733 3.830 0.106 1.00 1.00 C ATOM 174 O ARG A 14 6.452 3.710 -0.884 1.00 1.00 O ATOM 175 CB ARG A 14 3.686 5.221 -0.277 1.00 1.00 C ATOM 176 CG ARG A 14 4.361 5.935 -1.440 1.00 1.00 C ATOM 177 CD ARG A 14 4.945 7.272 -1.013 1.00 1.00 C ATOM 178 NE ARG A 14 3.919 8.182 -0.509 1.00 1.00 N ATOM 179 CZ ARG A 14 3.009 8.774 -1.280 1.00 1.00 C ATOM 180 NH1 ARG A 14 2.994 8.554 -2.589 1.00 1.00 N ATOM 181 NH2 ARG A 14 2.111 9.586 -0.740 1.00 1.00 N ATOM 0 H ARG A 14 2.846 3.771 1.562 1.00 1.00 H new ATOM 0 HA ARG A 14 3.957 3.189 -0.883 1.00 1.00 H new ATOM 0 HB2 ARG A 14 2.615 5.166 -0.469 1.00 1.00 H new ATOM 0 HB3 ARG A 14 3.817 5.815 0.627 1.00 1.00 H new ATOM 0 HG2 ARG A 14 5.152 5.304 -1.845 1.00 1.00 H new ATOM 0 HG3 ARG A 14 3.638 6.092 -2.240 1.00 1.00 H new ATOM 0 HD2 ARG A 14 5.696 7.109 -0.240 1.00 1.00 H new ATOM 0 HD3 ARG A 14 5.454 7.733 -1.860 1.00 1.00 H new ATOM 0 HE ARG A 14 3.899 8.375 0.492 1.00 1.00 H new ATOM 0 HH11 ARG A 14 3.682 7.929 -3.009 1.00 1.00 H new ATOM 0 HH12 ARG A 14 2.295 9.010 -3.175 1.00 1.00 H new ATOM 0 HH21 ARG A 14 2.117 9.757 0.266 1.00 1.00 H new ATOM 0 HH22 ARG A 14 1.414 10.040 -1.330 1.00 1.00 H new ATOM 195 N LYS A 15 6.216 3.956 1.333 1.00 1.00 N ATOM 196 CA LYS A 15 7.648 3.957 1.571 1.00 1.00 C ATOM 197 C LYS A 15 8.221 2.607 1.162 1.00 1.00 C ATOM 198 O LYS A 15 9.224 2.530 0.452 1.00 1.00 O ATOM 199 CB LYS A 15 7.949 4.240 3.045 1.00 1.00 C ATOM 200 CG LYS A 15 8.943 5.369 3.256 1.00 1.00 C ATOM 201 CD LYS A 15 10.270 5.079 2.572 1.00 1.00 C ATOM 202 CE LYS A 15 10.869 6.336 1.963 1.00 1.00 C ATOM 203 NZ LYS A 15 10.855 7.478 2.918 1.00 1.00 N ATOM 0 H LYS A 15 5.643 4.058 2.170 1.00 1.00 H new ATOM 0 HA LYS A 15 8.111 4.744 0.977 1.00 1.00 H new ATOM 0 HB2 LYS A 15 7.018 4.486 3.557 1.00 1.00 H new ATOM 0 HB3 LYS A 15 8.338 3.333 3.509 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.527 6.298 2.867 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.107 5.516 4.324 1.00 1.00 H new ATOM 0 HD2 LYS A 15 10.968 4.655 3.294 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.123 4.330 1.793 1.00 1.00 H new ATOM 0 HE2 LYS A 15 11.894 6.135 1.652 1.00 1.00 H new ATOM 0 HE3 LYS A 15 10.311 6.606 1.066 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 11.607 8.151 2.666 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 9.933 7.957 2.873 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 11.015 7.125 3.883 1.00 1.00 H new ATOM 217 N GLN A 16 7.559 1.544 1.610 1.00 1.00 N ATOM 218 CA GLN A 16 7.977 0.187 1.292 1.00 1.00 C ATOM 219 C GLN A 16 7.718 -0.157 -0.176 1.00 1.00 C ATOM 220 O GLN A 16 8.634 -0.535 -0.905 1.00 1.00 O ATOM 221 CB GLN A 16 7.251 -0.813 2.194 1.00 1.00 C ATOM 222 CG GLN A 16 7.249 -0.419 3.662 1.00 1.00 C ATOM 223 CD GLN A 16 7.461 -1.604 4.583 1.00 1.00 C ATOM 224 OE1 GLN A 16 6.813 -2.641 4.440 1.00 1.00 O ATOM 225 NE2 GLN A 16 8.372 -1.457 5.537 1.00 1.00 N ATOM 0 H GLN A 16 6.727 1.600 2.197 1.00 1.00 H new ATOM 0 HA GLN A 16 9.051 0.125 1.467 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.221 -0.916 1.853 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.721 -1.791 2.090 1.00 1.00 H new ATOM 0 HG2 GLN A 16 8.033 0.318 3.838 1.00 1.00 H new ATOM 0 HG3 GLN A 16 6.301 0.060 3.905 1.00 1.00 H new ATOM 0 HE21 GLN A 16 8.887 -0.580 5.620 1.00 1.00 H new ATOM 0 HE22 GLN A 16 8.557 -2.221 6.187 1.00 1.00 H new ATOM 234 N THR A 17 6.456 -0.050 -0.595 1.00 1.00 N ATOM 235 CA THR A 17 6.069 -0.378 -1.964 1.00 1.00 C ATOM 236 C THR A 17 6.577 0.638 -2.976 1.00 1.00 C ATOM 237 O THR A 17 7.096 0.274 -4.030 1.00 1.00 O ATOM 238 CB THR A 17 4.546 -0.489 -2.073 1.00 1.00 C ATOM 239 OG1 THR A 17 4.173 -0.985 -3.346 1.00 1.00 O ATOM 240 CG2 THR A 17 3.827 0.829 -1.869 1.00 1.00 C ATOM 0 H THR A 17 5.685 0.262 -0.004 1.00 1.00 H new ATOM 0 HA THR A 17 6.532 -1.336 -2.199 1.00 1.00 H new ATOM 0 HB THR A 17 4.250 -1.171 -1.275 1.00 1.00 H new ATOM 0 HG1 THR A 17 4.146 -1.964 -3.320 1.00 1.00 H new ATOM 0 HG21 THR A 17 2.752 0.675 -1.960 1.00 1.00 H new ATOM 0 HG22 THR A 17 4.055 1.218 -0.877 1.00 1.00 H new ATOM 0 HG23 THR A 17 4.156 1.544 -2.623 1.00 1.00 H new ATOM 248 N GLY A 18 6.389 1.908 -2.666 1.00 1.00 N ATOM 249 CA GLY A 18 6.790 2.954 -3.567 1.00 1.00 C ATOM 250 C GLY A 18 5.700 3.236 -4.582 1.00 1.00 C ATOM 251 O GLY A 18 4.560 2.819 -4.387 1.00 1.00 O ATOM 0 H GLY A 18 5.962 2.232 -1.798 1.00 1.00 H new ATOM 0 HA2 GLY A 18 7.012 3.860 -3.004 1.00 1.00 H new ATOM 0 HA3 GLY A 18 7.707 2.666 -4.081 1.00 1.00 H new ATOM 255 N CYS A 19 6.043 3.933 -5.664 1.00 1.00 N ATOM 256 CA CYS A 19 5.078 4.267 -6.718 1.00 1.00 C ATOM 257 C CYS A 19 3.736 4.752 -6.152 1.00 1.00 C ATOM 258 O CYS A 19 3.485 4.668 -4.950 1.00 1.00 O ATOM 259 CB CYS A 19 4.874 3.096 -7.661 1.00 1.00 C ATOM 260 SG CYS A 19 4.682 1.462 -6.872 1.00 1.00 S ATOM 0 H CYS A 19 6.986 4.280 -5.837 1.00 1.00 H new ATOM 0 HA CYS A 19 5.504 5.096 -7.283 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.989 3.292 -8.266 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.723 3.051 -8.343 1.00 1.00 H new ATOM 265 N PRO A 20 2.857 5.299 -7.011 1.00 1.00 N ATOM 266 CA PRO A 20 1.553 5.819 -6.592 1.00 1.00 C ATOM 267 C PRO A 20 0.500 4.724 -6.405 1.00 1.00 C ATOM 268 O PRO A 20 -0.551 4.962 -5.809 1.00 1.00 O ATOM 269 CB PRO A 20 1.144 6.753 -7.745 1.00 1.00 C ATOM 270 CG PRO A 20 2.280 6.737 -8.722 1.00 1.00 C ATOM 271 CD PRO A 20 3.063 5.485 -8.447 1.00 1.00 C ATOM 0 HA PRO A 20 1.621 6.312 -5.622 1.00 1.00 H new ATOM 0 HB2 PRO A 20 0.222 6.410 -8.215 1.00 1.00 H new ATOM 0 HB3 PRO A 20 0.959 7.763 -7.380 1.00 1.00 H new ATOM 0 HG2 PRO A 20 1.910 6.745 -9.747 1.00 1.00 H new ATOM 0 HG3 PRO A 20 2.907 7.621 -8.602 1.00 1.00 H new ATOM 0 HD2 PRO A 20 2.692 4.638 -9.024 1.00 1.00 H new ATOM 0 HD3 PRO A 20 4.118 5.602 -8.695 1.00 1.00 H new ATOM 279 N TYR A 21 0.774 3.533 -6.930 1.00 1.00 N ATOM 280 CA TYR A 21 -0.148 2.421 -6.839 1.00 1.00 C ATOM 281 C TYR A 21 -0.263 1.886 -5.412 1.00 1.00 C ATOM 282 O TYR A 21 0.569 2.180 -4.554 1.00 1.00 O ATOM 283 CB TYR A 21 0.312 1.306 -7.776 1.00 1.00 C ATOM 284 CG TYR A 21 1.221 1.757 -8.903 1.00 1.00 C ATOM 285 CD1 TYR A 21 0.845 2.790 -9.752 1.00 1.00 C ATOM 286 CD2 TYR A 21 2.452 1.149 -9.113 1.00 1.00 C ATOM 287 CE1 TYR A 21 1.669 3.204 -10.781 1.00 1.00 C ATOM 288 CE2 TYR A 21 3.282 1.558 -10.140 1.00 1.00 C ATOM 289 CZ TYR A 21 2.887 2.584 -10.970 1.00 1.00 C ATOM 290 OH TYR A 21 3.711 2.994 -11.994 1.00 1.00 O ATOM 0 H TYR A 21 1.639 3.319 -7.427 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.135 2.778 -7.133 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.832 0.549 -7.189 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -0.567 0.827 -8.207 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -0.107 3.278 -9.605 1.00 1.00 H new ATOM 0 HD2 TYR A 21 2.765 0.345 -8.464 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.362 4.008 -11.433 1.00 1.00 H new ATOM 0 HE2 TYR A 21 4.236 1.075 -10.291 1.00 1.00 H new ATOM 0 HH TYR A 21 4.531 2.457 -11.989 1.00 1.00 H new ATOM 300 N GLY A 22 -1.305 1.088 -5.174 1.00 1.00 N ATOM 301 CA GLY A 22 -1.531 0.500 -3.861 1.00 1.00 C ATOM 302 C GLY A 22 -2.740 -0.415 -3.847 1.00 1.00 C ATOM 303 O GLY A 22 -3.680 -0.211 -4.615 1.00 1.00 O ATOM 0 H GLY A 22 -2.002 0.837 -5.875 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -0.648 -0.063 -3.559 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.669 1.294 -3.127 1.00 1.00 H new ATOM 307 N LYS A 23 -2.737 -1.420 -2.969 1.00 1.00 N ATOM 308 CA LYS A 23 -3.864 -2.339 -2.877 1.00 1.00 C ATOM 309 C LYS A 23 -4.664 -2.066 -1.609 1.00 1.00 C ATOM 310 O LYS A 23 -5.400 -2.925 -1.123 1.00 1.00 O ATOM 311 CB LYS A 23 -3.377 -3.790 -2.893 1.00 1.00 C ATOM 312 CG LYS A 23 -4.278 -4.725 -3.683 1.00 1.00 C ATOM 313 CD LYS A 23 -3.885 -4.768 -5.151 1.00 1.00 C ATOM 314 CE LYS A 23 -4.594 -5.895 -5.885 1.00 1.00 C ATOM 315 NZ LYS A 23 -4.857 -5.552 -7.310 1.00 1.00 N ATOM 0 H LYS A 23 -1.974 -1.614 -2.320 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.510 -2.182 -3.741 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.373 -3.823 -3.316 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.303 -4.151 -1.867 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -4.223 -5.728 -3.261 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -5.314 -4.397 -3.592 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.129 -3.816 -5.622 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.806 -4.899 -5.236 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.987 -6.799 -5.835 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -5.537 -6.117 -5.385 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.341 -6.346 -7.775 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.458 -4.704 -7.358 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.956 -5.365 -7.794 1.00 1.00 H new ATOM 329 N CYS A 24 -4.496 -0.861 -1.072 1.00 1.00 N ATOM 330 CA CYS A 24 -5.177 -0.457 0.146 1.00 1.00 C ATOM 331 C CYS A 24 -6.684 -0.354 -0.061 1.00 1.00 C ATOM 332 O CYS A 24 -7.153 0.090 -1.110 1.00 1.00 O ATOM 333 CB CYS A 24 -4.613 0.881 0.631 1.00 1.00 C ATOM 334 SG CYS A 24 -4.994 2.292 -0.459 1.00 1.00 S ATOM 0 H CYS A 24 -3.888 -0.144 -1.468 1.00 1.00 H new ATOM 0 HA CYS A 24 -5.003 -1.221 0.903 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.006 1.089 1.626 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -3.531 0.793 0.728 1.00 1.00 H new ATOM 339 N MET A 25 -7.432 -0.764 0.955 1.00 1.00 N ATOM 340 CA MET A 25 -8.888 -0.722 0.914 1.00 1.00 C ATOM 341 C MET A 25 -9.433 -0.088 2.184 1.00 1.00 C ATOM 342 O MET A 25 -8.852 -0.226 3.260 1.00 1.00 O ATOM 343 CB MET A 25 -9.459 -2.131 0.744 1.00 1.00 C ATOM 344 CG MET A 25 -10.721 -2.179 -0.100 1.00 1.00 C ATOM 345 SD MET A 25 -10.970 -3.781 -0.888 1.00 1.00 S ATOM 346 CE MET A 25 -10.143 -3.520 -2.454 1.00 1.00 C ATOM 0 H MET A 25 -7.050 -1.133 1.826 1.00 1.00 H new ATOM 0 HA MET A 25 -9.192 -0.117 0.060 1.00 1.00 H new ATOM 0 HB2 MET A 25 -8.702 -2.768 0.287 1.00 1.00 H new ATOM 0 HB3 MET A 25 -9.674 -2.548 1.728 1.00 1.00 H new ATOM 0 HG2 MET A 25 -11.582 -1.950 0.528 1.00 1.00 H new ATOM 0 HG3 MET A 25 -10.670 -1.406 -0.866 1.00 1.00 H new ATOM 0 HE1 MET A 25 -10.211 -4.426 -3.057 1.00 1.00 H new ATOM 0 HE2 MET A 25 -10.619 -2.695 -2.984 1.00 1.00 H new ATOM 0 HE3 MET A 25 -9.095 -3.280 -2.276 1.00 1.00 H new ATOM 356 N ASN A 26 -10.548 0.616 2.051 1.00 1.00 N ATOM 357 CA ASN A 26 -11.170 1.285 3.194 1.00 1.00 C ATOM 358 C ASN A 26 -11.277 0.341 4.390 1.00 1.00 C ATOM 359 O ASN A 26 -11.845 -0.746 4.291 1.00 1.00 O ATOM 360 CB ASN A 26 -12.562 1.818 2.845 1.00 1.00 C ATOM 361 CG ASN A 26 -12.694 2.246 1.394 1.00 1.00 C ATOM 362 OD1 ASN A 26 -13.021 1.438 0.525 1.00 1.00 O ATOM 363 ND2 ASN A 26 -12.439 3.522 1.128 1.00 1.00 N ATOM 0 H ASN A 26 -11.042 0.741 1.168 1.00 1.00 H new ATOM 0 HA ASN A 26 -10.529 2.127 3.456 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -13.303 1.047 3.058 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -12.791 2.667 3.489 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -12.511 3.868 0.171 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -12.171 4.156 1.881 1.00 1.00 H new ATOM 370 N ARG A 27 -10.723 0.775 5.515 1.00 1.00 N ATOM 371 CA ARG A 27 -10.740 -0.010 6.745 1.00 1.00 C ATOM 372 C ARG A 27 -9.747 -1.162 6.669 1.00 1.00 C ATOM 373 O ARG A 27 -9.922 -2.190 7.323 1.00 1.00 O ATOM 374 CB ARG A 27 -12.147 -0.543 7.030 1.00 1.00 C ATOM 375 CG ARG A 27 -12.571 -0.385 8.481 1.00 1.00 C ATOM 376 CD ARG A 27 -13.991 0.148 8.594 1.00 1.00 C ATOM 377 NE ARG A 27 -14.985 -0.875 8.280 1.00 1.00 N ATOM 378 CZ ARG A 27 -16.250 -0.606 7.962 1.00 1.00 C ATOM 379 NH1 ARG A 27 -16.676 0.651 7.915 1.00 1.00 N ATOM 380 NH2 ARG A 27 -17.090 -1.595 7.690 1.00 1.00 N ATOM 0 H ARG A 27 -10.252 1.675 5.602 1.00 1.00 H new ATOM 0 HA ARG A 27 -10.445 0.646 7.564 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -12.861 -0.022 6.392 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -12.189 -1.598 6.760 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -12.502 -1.347 8.988 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -11.886 0.293 8.989 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -14.160 0.519 9.605 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -14.116 0.994 7.918 1.00 1.00 H new ATOM 0 HE ARG A 27 -14.693 -1.852 8.306 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -16.033 1.415 8.123 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -17.646 0.852 7.671 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -16.767 -2.562 7.724 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -18.059 -1.389 7.446 1.00 1.00 H new ATOM 394 N LYS A 28 -8.702 -0.972 5.871 1.00 1.00 N ATOM 395 CA LYS A 28 -7.658 -1.986 5.697 1.00 1.00 C ATOM 396 C LYS A 28 -6.728 -1.613 4.546 1.00 1.00 C ATOM 397 O LYS A 28 -7.038 -1.864 3.383 1.00 1.00 O ATOM 398 CB LYS A 28 -8.273 -3.366 5.435 1.00 1.00 C ATOM 399 CG LYS A 28 -7.245 -4.462 5.200 1.00 1.00 C ATOM 400 CD LYS A 28 -6.930 -5.213 6.484 1.00 1.00 C ATOM 401 CE LYS A 28 -7.889 -6.371 6.703 1.00 1.00 C ATOM 402 NZ LYS A 28 -9.311 -5.939 6.612 1.00 1.00 N ATOM 0 H LYS A 28 -8.551 -0.121 5.330 1.00 1.00 H new ATOM 0 HA LYS A 28 -7.081 -2.028 6.621 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -8.897 -3.642 6.285 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -8.928 -3.303 4.566 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -7.620 -5.160 4.451 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -6.331 -4.025 4.799 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -5.908 -5.589 6.445 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -6.986 -4.528 7.330 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -7.697 -7.147 5.962 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -7.706 -6.814 7.682 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -9.933 -6.738 6.850 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -9.480 -5.158 7.278 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -9.515 -5.619 5.644 1.00 1.00 H new ATOM 416 N CYS A 29 -5.586 -1.022 4.879 1.00 1.00 N ATOM 417 CA CYS A 29 -4.613 -0.621 3.892 1.00 1.00 C ATOM 418 C CYS A 29 -3.885 -1.831 3.329 1.00 1.00 C ATOM 419 O CYS A 29 -3.970 -2.930 3.876 1.00 1.00 O ATOM 420 CB CYS A 29 -3.630 0.327 4.539 1.00 1.00 C ATOM 421 SG CYS A 29 -3.537 1.984 3.786 1.00 1.00 S ATOM 0 H CYS A 29 -5.317 -0.812 5.840 1.00 1.00 H new ATOM 0 HA CYS A 29 -5.120 -0.123 3.065 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -3.895 0.438 5.590 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -2.639 -0.125 4.506 1.00 1.00 H new ATOM 426 N LYS A 30 -3.162 -1.622 2.239 1.00 1.00 N ATOM 427 CA LYS A 30 -2.410 -2.703 1.611 1.00 1.00 C ATOM 428 C LYS A 30 -1.755 -2.250 0.318 1.00 1.00 C ATOM 429 O LYS A 30 -2.242 -2.526 -0.770 1.00 1.00 O ATOM 430 CB LYS A 30 -3.315 -3.913 1.350 1.00 1.00 C ATOM 431 CG LYS A 30 -3.004 -5.107 2.238 1.00 1.00 C ATOM 432 CD LYS A 30 -4.147 -6.108 2.245 1.00 1.00 C ATOM 433 CE LYS A 30 -5.174 -5.773 3.315 1.00 1.00 C ATOM 434 NZ LYS A 30 -6.329 -6.712 3.290 1.00 1.00 N ATOM 0 H LYS A 30 -3.079 -0.719 1.771 1.00 1.00 H new ATOM 0 HA LYS A 30 -1.621 -2.996 2.303 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.354 -3.619 1.501 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -3.217 -4.211 0.306 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -2.094 -5.595 1.888 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.812 -4.765 3.255 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -4.629 -6.119 1.267 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -3.754 -7.110 2.417 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -4.700 -5.807 4.296 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -5.532 -4.754 3.168 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -6.558 -7.007 4.261 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.153 -6.237 2.869 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -6.084 -7.549 2.723 1.00 1.00 H new ATOM 448 N CYS A 31 -0.632 -1.567 0.468 1.00 1.00 N ATOM 449 CA CYS A 31 0.157 -1.060 -0.665 1.00 1.00 C ATOM 450 C CYS A 31 0.191 -2.027 -1.834 1.00 1.00 C ATOM 451 O CYS A 31 -0.286 -3.155 -1.765 1.00 1.00 O ATOM 452 CB CYS A 31 1.595 -0.745 -0.225 1.00 1.00 C ATOM 453 SG CYS A 31 2.237 -1.766 1.147 1.00 1.00 S ATOM 0 H CYS A 31 -0.232 -1.343 1.379 1.00 1.00 H new ATOM 0 HA CYS A 31 -0.338 -0.149 -1.001 1.00 1.00 H new ATOM 0 HB2 CYS A 31 2.254 -0.866 -1.084 1.00 1.00 H new ATOM 0 HB3 CYS A 31 1.645 0.303 0.070 1.00 1.00 H new ATOM 458 N ASN A 32 0.735 -1.531 -2.922 1.00 1.00 N ATOM 459 CA ASN A 32 0.854 -2.285 -4.155 1.00 1.00 C ATOM 460 C ASN A 32 2.129 -3.113 -4.176 1.00 1.00 C ATOM 461 O ASN A 32 2.923 -3.086 -3.235 1.00 1.00 O ATOM 462 CB ASN A 32 0.874 -1.316 -5.318 1.00 1.00 C ATOM 463 CG ASN A 32 0.301 -1.902 -6.594 1.00 1.00 C ATOM 464 OD1 ASN A 32 0.955 -1.906 -7.637 1.00 1.00 O ATOM 465 ND2 ASN A 32 -0.927 -2.401 -6.516 1.00 1.00 N ATOM 0 H ASN A 32 1.111 -0.585 -2.979 1.00 1.00 H new ATOM 0 HA ASN A 32 0.005 -2.964 -4.230 1.00 1.00 H new ATOM 0 HB2 ASN A 32 0.308 -0.424 -5.049 1.00 1.00 H new ATOM 0 HB3 ASN A 32 1.901 -0.999 -5.501 1.00 1.00 H new ATOM 0 HD21 ASN A 32 -1.365 -2.809 -7.342 1.00 1.00 H new ATOM 0 HD22 ASN A 32 -1.432 -2.376 -5.630 1.00 1.00 H new ATOM 472 N ARG A 33 2.322 -3.828 -5.271 1.00 1.00 N ATOM 473 CA ARG A 33 3.509 -4.651 -5.455 1.00 1.00 C ATOM 474 C ARG A 33 4.414 -4.018 -6.500 1.00 1.00 C ATOM 475 O ARG A 33 4.372 -4.368 -7.679 1.00 1.00 O ATOM 476 CB ARG A 33 3.127 -6.072 -5.869 1.00 1.00 C ATOM 477 CG ARG A 33 4.283 -7.057 -5.804 1.00 1.00 C ATOM 478 CD ARG A 33 4.666 -7.373 -4.366 1.00 1.00 C ATOM 479 NE ARG A 33 6.082 -7.705 -4.236 1.00 1.00 N ATOM 480 CZ ARG A 33 6.599 -8.887 -4.562 1.00 1.00 C ATOM 481 NH1 ARG A 33 5.821 -9.852 -5.037 1.00 1.00 N ATOM 482 NH2 ARG A 33 7.899 -9.107 -4.413 1.00 1.00 N ATOM 0 H ARG A 33 1.667 -3.856 -6.053 1.00 1.00 H new ATOM 0 HA ARG A 33 4.044 -4.710 -4.507 1.00 1.00 H new ATOM 0 HB2 ARG A 33 2.323 -6.426 -5.224 1.00 1.00 H new ATOM 0 HB3 ARG A 33 2.734 -6.052 -6.886 1.00 1.00 H new ATOM 0 HG2 ARG A 33 4.008 -7.977 -6.319 1.00 1.00 H new ATOM 0 HG3 ARG A 33 5.144 -6.644 -6.329 1.00 1.00 H new ATOM 0 HD2 ARG A 33 4.435 -6.516 -3.733 1.00 1.00 H new ATOM 0 HD3 ARG A 33 4.064 -8.207 -4.006 1.00 1.00 H new ATOM 0 HE ARG A 33 6.712 -6.989 -3.874 1.00 1.00 H new ATOM 0 HH11 ARG A 33 4.821 -9.690 -5.154 1.00 1.00 H new ATOM 0 HH12 ARG A 33 6.223 -10.756 -5.285 1.00 1.00 H new ATOM 0 HH21 ARG A 33 8.502 -8.370 -4.048 1.00 1.00 H new ATOM 0 HH22 ARG A 33 8.295 -10.013 -4.663 1.00 1.00 H new ATOM 496 N CYS A 34 5.219 -3.070 -6.047 1.00 1.00 N ATOM 497 CA CYS A 34 6.134 -2.351 -6.920 1.00 1.00 C ATOM 498 C CYS A 34 7.438 -3.117 -7.110 1.00 1.00 C ATOM 499 O CYS A 34 7.727 -3.517 -8.258 1.00 1.00 O ATOM 500 CB CYS A 34 6.408 -0.973 -6.344 1.00 1.00 C ATOM 501 SG CYS A 34 6.274 0.392 -7.545 1.00 1.00 S ATOM 502 OXT CYS A 34 8.162 -3.311 -6.110 1.00 1.00 O ATOM 0 H CYS A 34 5.257 -2.778 -5.070 1.00 1.00 H new ATOM 0 HA CYS A 34 5.667 -2.249 -7.900 1.00 1.00 H new ATOM 0 HB2 CYS A 34 5.711 -0.790 -5.527 1.00 1.00 H new ATOM 0 HB3 CYS A 34 7.410 -0.965 -5.916 1.00 1.00 H new TER 507 CYS A 34