USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 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 Single : A 1 VAL N :NH3+ 167:sc= -0.148 (180deg=-0.515) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0233 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 54:sc= -0.0329 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 152:sc= 1.27 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 172:sc= 0 (180deg=-0.0608) USER MOD Single : A 26 ASN : amide:sc= -0.407 X(o=-0.41,f=-0.33) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -3.44! C(o=-3.4!,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.050 -0.799 -5.793 1.00 1.00 N ATOM 2 CA VAL A 1 -9.486 0.566 -5.401 1.00 1.00 C ATOM 3 C VAL A 1 -8.309 1.397 -4.903 1.00 1.00 C ATOM 4 O VAL A 1 -7.437 0.895 -4.195 1.00 1.00 O ATOM 5 CB VAL A 1 -10.560 0.513 -4.299 1.00 1.00 C ATOM 6 CG1 VAL A 1 -11.905 0.110 -4.881 1.00 1.00 C ATOM 7 CG2 VAL A 1 -10.143 -0.442 -3.190 1.00 1.00 C ATOM 0 H1 VAL A 1 -9.884 -1.408 -5.916 1.00 1.00 H new ATOM 0 H2 VAL A 1 -8.521 -0.751 -6.687 1.00 1.00 H new ATOM 0 H3 VAL A 1 -8.439 -1.195 -5.050 1.00 1.00 H new ATOM 0 HA VAL A 1 -9.907 1.033 -6.291 1.00 1.00 H new ATOM 0 HB VAL A 1 -10.661 1.510 -3.869 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -12.650 0.078 -4.086 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -12.208 0.837 -5.634 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -11.822 -0.875 -5.340 1.00 1.00 H new ATOM 0 HG21 VAL A 1 -10.915 -0.466 -2.421 1.00 1.00 H new ATOM 0 HG22 VAL A 1 -10.011 -1.442 -3.602 1.00 1.00 H new ATOM 0 HG23 VAL A 1 -9.204 -0.103 -2.752 1.00 1.00 H new ATOM 19 N SER A 2 -8.292 2.672 -5.279 1.00 1.00 N ATOM 20 CA SER A 2 -7.221 3.574 -4.872 1.00 1.00 C ATOM 21 C SER A 2 -7.696 4.522 -3.775 1.00 1.00 C ATOM 22 O SER A 2 -8.830 5.000 -3.801 1.00 1.00 O ATOM 23 CB SER A 2 -6.718 4.377 -6.072 1.00 1.00 C ATOM 24 OG SER A 2 -7.605 5.436 -6.387 1.00 1.00 O ATOM 0 H SER A 2 -9.007 3.103 -5.864 1.00 1.00 H new ATOM 0 HA SER A 2 -6.403 2.971 -4.478 1.00 1.00 H new ATOM 0 HB2 SER A 2 -5.729 4.780 -5.855 1.00 1.00 H new ATOM 0 HB3 SER A 2 -6.612 3.719 -6.935 1.00 1.00 H new ATOM 0 HG SER A 2 -7.259 5.934 -7.157 1.00 1.00 H new ATOM 30 N CYS A 3 -6.819 4.788 -2.814 1.00 1.00 N ATOM 31 CA CYS A 3 -7.145 5.679 -1.706 1.00 1.00 C ATOM 32 C CYS A 3 -6.639 7.091 -1.978 1.00 1.00 C ATOM 33 O CYS A 3 -5.927 7.330 -2.954 1.00 1.00 O ATOM 34 CB CYS A 3 -6.543 5.153 -0.402 1.00 1.00 C ATOM 35 SG CYS A 3 -6.771 3.364 -0.141 1.00 1.00 S ATOM 0 H CYS A 3 -5.877 4.400 -2.779 1.00 1.00 H new ATOM 0 HA CYS A 3 -8.230 5.712 -1.608 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.476 5.377 -0.391 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.990 5.691 0.434 1.00 1.00 H new ATOM 40 N THR A 4 -7.011 8.024 -1.108 1.00 1.00 N ATOM 41 CA THR A 4 -6.595 9.414 -1.253 1.00 1.00 C ATOM 42 C THR A 4 -6.951 10.220 -0.007 1.00 1.00 C ATOM 43 O THR A 4 -7.285 11.402 -0.093 1.00 1.00 O ATOM 44 CB THR A 4 -7.251 10.040 -2.485 1.00 1.00 C ATOM 45 OG1 THR A 4 -8.509 9.441 -2.743 1.00 1.00 O ATOM 46 CG2 THR A 4 -6.414 9.909 -3.739 1.00 1.00 C ATOM 0 H THR A 4 -7.600 7.843 -0.295 1.00 1.00 H new ATOM 0 HA THR A 4 -5.512 9.432 -1.379 1.00 1.00 H new ATOM 0 HB THR A 4 -7.359 11.098 -2.248 1.00 1.00 H new ATOM 0 HG1 THR A 4 -8.913 9.856 -3.534 1.00 1.00 H new ATOM 0 HG21 THR A 4 -6.937 10.373 -4.575 1.00 1.00 H new ATOM 0 HG22 THR A 4 -5.455 10.405 -3.590 1.00 1.00 H new ATOM 0 HG23 THR A 4 -6.247 8.854 -3.956 1.00 1.00 H new ATOM 54 N GLY A 5 -6.879 9.571 1.150 1.00 1.00 N ATOM 55 CA GLY A 5 -7.195 10.240 2.398 1.00 1.00 C ATOM 56 C GLY A 5 -7.499 9.265 3.518 1.00 1.00 C ATOM 57 O GLY A 5 -8.437 9.466 4.289 1.00 1.00 O ATOM 0 H GLY A 5 -6.607 8.593 1.246 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -6.357 10.873 2.689 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -8.053 10.895 2.248 1.00 1.00 H new ATOM 61 N SER A 6 -6.701 8.206 3.609 1.00 1.00 N ATOM 62 CA SER A 6 -6.889 7.195 4.644 1.00 1.00 C ATOM 63 C SER A 6 -6.334 7.676 5.980 1.00 1.00 C ATOM 64 O SER A 6 -6.021 8.856 6.145 1.00 1.00 O ATOM 65 CB SER A 6 -6.209 5.887 4.235 1.00 1.00 C ATOM 66 OG SER A 6 -6.039 5.816 2.830 1.00 1.00 O ATOM 0 H SER A 6 -5.919 8.026 2.980 1.00 1.00 H new ATOM 0 HA SER A 6 -7.959 7.020 4.759 1.00 1.00 H new ATOM 0 HB2 SER A 6 -5.239 5.809 4.726 1.00 1.00 H new ATOM 0 HB3 SER A 6 -6.807 5.041 4.575 1.00 1.00 H new ATOM 0 HG SER A 6 -5.601 4.971 2.596 1.00 1.00 H new ATOM 72 N LYS A 7 -6.212 6.757 6.932 1.00 1.00 N ATOM 73 CA LYS A 7 -5.693 7.089 8.253 1.00 1.00 C ATOM 74 C LYS A 7 -4.188 7.332 8.200 1.00 1.00 C ATOM 75 O LYS A 7 -3.719 8.442 8.449 1.00 1.00 O ATOM 76 CB LYS A 7 -6.007 5.967 9.244 1.00 1.00 C ATOM 77 CG LYS A 7 -7.435 5.455 9.152 1.00 1.00 C ATOM 78 CD LYS A 7 -7.772 4.534 10.314 1.00 1.00 C ATOM 79 CE LYS A 7 -7.005 3.224 10.226 1.00 1.00 C ATOM 80 NZ LYS A 7 -6.860 2.575 11.558 1.00 1.00 N ATOM 0 H LYS A 7 -6.466 5.776 6.813 1.00 1.00 H new ATOM 0 HA LYS A 7 -6.179 8.005 8.588 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -5.321 5.138 9.070 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -5.823 6.326 10.257 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -8.125 6.299 9.143 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -7.571 4.921 8.212 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -7.537 5.032 11.255 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -8.843 4.330 10.320 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -7.521 2.546 9.546 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -6.018 3.409 9.803 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -6.332 1.685 11.455 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -6.345 3.211 12.200 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -7.802 2.375 11.951 1.00 1.00 H new ATOM 94 N ASP A 8 -3.437 6.285 7.873 1.00 1.00 N ATOM 95 CA ASP A 8 -1.984 6.382 7.787 1.00 1.00 C ATOM 96 C ASP A 8 -1.369 5.039 7.406 1.00 1.00 C ATOM 97 O ASP A 8 -0.415 4.579 8.033 1.00 1.00 O ATOM 98 CB ASP A 8 -1.403 6.864 9.119 1.00 1.00 C ATOM 99 CG ASP A 8 -0.243 7.823 8.931 1.00 1.00 C ATOM 100 OD1 ASP A 8 -0.388 8.781 8.144 1.00 1.00 O ATOM 101 OD2 ASP A 8 0.809 7.614 9.571 1.00 1.00 O ATOM 0 H ASP A 8 -3.811 5.359 7.663 1.00 1.00 H new ATOM 0 HA ASP A 8 -1.740 7.106 7.009 1.00 1.00 H new ATOM 0 HB2 ASP A 8 -2.186 7.354 9.698 1.00 1.00 H new ATOM 0 HB3 ASP A 8 -1.069 6.004 9.699 1.00 1.00 H new ATOM 106 N CYS A 9 -1.924 4.412 6.374 1.00 1.00 N ATOM 107 CA CYS A 9 -1.431 3.122 5.909 1.00 1.00 C ATOM 108 C CYS A 9 -0.746 3.247 4.562 1.00 1.00 C ATOM 109 O CYS A 9 0.445 2.975 4.426 1.00 1.00 O ATOM 110 CB CYS A 9 -2.572 2.128 5.806 1.00 1.00 C ATOM 111 SG CYS A 9 -2.102 0.405 6.177 1.00 1.00 S ATOM 0 H CYS A 9 -2.716 4.777 5.844 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.702 2.765 6.636 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -3.365 2.431 6.489 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.986 2.171 4.798 1.00 1.00 H new ATOM 116 N TYR A 10 -1.514 3.662 3.567 1.00 1.00 N ATOM 117 CA TYR A 10 -0.993 3.831 2.218 1.00 1.00 C ATOM 118 C TYR A 10 0.317 4.616 2.235 1.00 1.00 C ATOM 119 O TYR A 10 1.163 4.445 1.361 1.00 1.00 O ATOM 120 CB TYR A 10 -2.029 4.546 1.341 1.00 1.00 C ATOM 121 CG TYR A 10 -1.495 4.993 -0.003 1.00 1.00 C ATOM 122 CD1 TYR A 10 -1.196 4.070 -0.997 1.00 1.00 C ATOM 123 CD2 TYR A 10 -1.292 6.341 -0.275 1.00 1.00 C ATOM 124 CE1 TYR A 10 -0.709 4.477 -2.225 1.00 1.00 C ATOM 125 CE2 TYR A 10 -0.805 6.755 -1.500 1.00 1.00 C ATOM 126 CZ TYR A 10 -0.515 5.821 -2.470 1.00 1.00 C ATOM 127 OH TYR A 10 -0.030 6.231 -3.691 1.00 1.00 O ATOM 0 H TYR A 10 -2.503 3.889 3.668 1.00 1.00 H new ATOM 0 HA TYR A 10 -0.793 2.844 1.800 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -2.876 3.879 1.180 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -2.406 5.416 1.878 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -1.346 3.017 -0.807 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -1.518 7.076 0.483 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.482 3.747 -2.988 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -0.652 7.806 -1.696 1.00 1.00 H new ATOM 0 HH TYR A 10 -0.590 5.862 -4.406 1.00 1.00 H new ATOM 137 N ALA A 11 0.474 5.480 3.235 1.00 1.00 N ATOM 138 CA ALA A 11 1.685 6.286 3.354 1.00 1.00 C ATOM 139 C ALA A 11 2.888 5.442 3.765 1.00 1.00 C ATOM 140 O ALA A 11 3.794 5.219 2.961 1.00 1.00 O ATOM 141 CB ALA A 11 1.472 7.452 4.308 1.00 1.00 C ATOM 0 H ALA A 11 -0.216 5.639 3.969 1.00 1.00 H new ATOM 0 HA ALA A 11 1.904 6.696 2.368 1.00 1.00 H new ATOM 0 HB1 ALA A 11 2.389 8.036 4.379 1.00 1.00 H new ATOM 0 HB2 ALA A 11 0.666 8.085 3.935 1.00 1.00 H new ATOM 0 HB3 ALA A 11 1.207 7.071 5.294 1.00 1.00 H new ATOM 147 N PRO A 12 2.919 4.937 5.017 1.00 1.00 N ATOM 148 CA PRO A 12 4.025 4.099 5.485 1.00 1.00 C ATOM 149 C PRO A 12 4.297 2.997 4.486 1.00 1.00 C ATOM 150 O PRO A 12 5.442 2.664 4.179 1.00 1.00 O ATOM 151 CB PRO A 12 3.499 3.500 6.788 1.00 1.00 C ATOM 152 CG PRO A 12 2.472 4.462 7.266 1.00 1.00 C ATOM 153 CD PRO A 12 1.880 5.112 6.048 1.00 1.00 C ATOM 0 HA PRO A 12 4.955 4.654 5.614 1.00 1.00 H new ATOM 0 HB2 PRO A 12 3.068 2.512 6.623 1.00 1.00 H new ATOM 0 HB3 PRO A 12 4.299 3.381 7.519 1.00 1.00 H new ATOM 0 HG2 PRO A 12 1.702 3.949 7.843 1.00 1.00 H new ATOM 0 HG3 PRO A 12 2.919 5.208 7.923 1.00 1.00 H new ATOM 0 HD2 PRO A 12 0.943 4.637 5.757 1.00 1.00 H new ATOM 0 HD3 PRO A 12 1.663 6.166 6.222 1.00 1.00 H new ATOM 161 N CYS A 13 3.206 2.455 3.980 1.00 1.00 N ATOM 162 CA CYS A 13 3.252 1.394 2.992 1.00 1.00 C ATOM 163 C CYS A 13 3.915 1.871 1.719 1.00 1.00 C ATOM 164 O CYS A 13 4.916 1.310 1.279 1.00 1.00 O ATOM 165 CB CYS A 13 1.850 0.923 2.671 1.00 1.00 C ATOM 166 SG CYS A 13 1.731 -0.837 2.223 1.00 1.00 S ATOM 0 H CYS A 13 2.262 2.738 4.242 1.00 1.00 H new ATOM 0 HA CYS A 13 3.833 0.571 3.409 1.00 1.00 H new ATOM 0 HB2 CYS A 13 1.211 1.110 3.534 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.458 1.522 1.849 1.00 1.00 H new ATOM 171 N ARG A 14 3.343 2.910 1.126 1.00 1.00 N ATOM 172 CA ARG A 14 3.876 3.462 -0.112 1.00 1.00 C ATOM 173 C ARG A 14 5.380 3.657 -0.002 1.00 1.00 C ATOM 174 O ARG A 14 6.117 3.468 -0.970 1.00 1.00 O ATOM 175 CB ARG A 14 3.188 4.784 -0.456 1.00 1.00 C ATOM 176 CG ARG A 14 3.756 5.468 -1.690 1.00 1.00 C ATOM 177 CD ARG A 14 4.116 6.919 -1.412 1.00 1.00 C ATOM 178 NE ARG A 14 3.019 7.641 -0.771 1.00 1.00 N ATOM 179 CZ ARG A 14 3.093 8.915 -0.390 1.00 1.00 C ATOM 180 NH1 ARG A 14 4.207 9.609 -0.585 1.00 1.00 N ATOM 181 NH2 ARG A 14 2.049 9.496 0.185 1.00 1.00 N ATOM 0 H ARG A 14 2.513 3.386 1.480 1.00 1.00 H new ATOM 0 HA ARG A 14 3.676 2.754 -0.916 1.00 1.00 H new ATOM 0 HB2 ARG A 14 2.125 4.600 -0.611 1.00 1.00 H new ATOM 0 HB3 ARG A 14 3.274 5.460 0.395 1.00 1.00 H new ATOM 0 HG2 ARG A 14 4.642 4.931 -2.028 1.00 1.00 H new ATOM 0 HG3 ARG A 14 3.027 5.422 -2.499 1.00 1.00 H new ATOM 0 HD2 ARG A 14 4.998 6.958 -0.773 1.00 1.00 H new ATOM 0 HD3 ARG A 14 4.378 7.413 -2.347 1.00 1.00 H new ATOM 0 HE ARG A 14 2.146 7.140 -0.606 1.00 1.00 H new ATOM 0 HH11 ARG A 14 5.012 9.167 -1.029 1.00 1.00 H new ATOM 0 HH12 ARG A 14 4.258 10.584 -0.291 1.00 1.00 H new ATOM 0 HH21 ARG A 14 1.190 8.967 0.335 1.00 1.00 H new ATOM 0 HH22 ARG A 14 2.105 10.472 0.477 1.00 1.00 H new ATOM 195 N LYS A 15 5.831 4.007 1.194 1.00 1.00 N ATOM 196 CA LYS A 15 7.250 4.195 1.439 1.00 1.00 C ATOM 197 C LYS A 15 7.978 2.870 1.264 1.00 1.00 C ATOM 198 O LYS A 15 9.043 2.806 0.651 1.00 1.00 O ATOM 199 CB LYS A 15 7.479 4.740 2.850 1.00 1.00 C ATOM 200 CG LYS A 15 8.421 5.932 2.895 1.00 1.00 C ATOM 201 CD LYS A 15 7.674 7.240 2.692 1.00 1.00 C ATOM 202 CE LYS A 15 8.574 8.310 2.095 1.00 1.00 C ATOM 203 NZ LYS A 15 8.399 8.423 0.620 1.00 1.00 N ATOM 0 H LYS A 15 5.235 4.166 2.007 1.00 1.00 H new ATOM 0 HA LYS A 15 7.642 4.917 0.723 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.520 5.029 3.279 1.00 1.00 H new ATOM 0 HB3 LYS A 15 7.882 3.945 3.477 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.938 5.952 3.854 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.184 5.824 2.124 1.00 1.00 H new ATOM 0 HD2 LYS A 15 6.820 7.074 2.036 1.00 1.00 H new ATOM 0 HD3 LYS A 15 7.279 7.587 3.647 1.00 1.00 H new ATOM 0 HE2 LYS A 15 8.355 9.271 2.561 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.615 8.076 2.320 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 9.030 9.163 0.251 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 8.633 7.514 0.172 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.412 8.671 0.405 1.00 1.00 H new ATOM 217 N GLN A 16 7.383 1.809 1.806 1.00 1.00 N ATOM 218 CA GLN A 16 7.961 0.475 1.710 1.00 1.00 C ATOM 219 C GLN A 16 7.878 -0.068 0.284 1.00 1.00 C ATOM 220 O GLN A 16 8.888 -0.460 -0.299 1.00 1.00 O ATOM 221 CB GLN A 16 7.250 -0.479 2.670 1.00 1.00 C ATOM 222 CG GLN A 16 8.137 -1.604 3.179 1.00 1.00 C ATOM 223 CD GLN A 16 7.613 -2.225 4.460 1.00 1.00 C ATOM 224 OE1 GLN A 16 6.666 -3.009 4.440 1.00 1.00 O ATOM 225 NE2 GLN A 16 8.231 -1.875 5.582 1.00 1.00 N ATOM 0 H GLN A 16 6.501 1.850 2.316 1.00 1.00 H new ATOM 0 HA GLN A 16 9.013 0.548 1.985 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.874 0.089 3.521 1.00 1.00 H new ATOM 0 HB3 GLN A 16 6.385 -0.910 2.166 1.00 1.00 H new ATOM 0 HG2 GLN A 16 8.217 -2.374 2.412 1.00 1.00 H new ATOM 0 HG3 GLN A 16 9.143 -1.220 3.350 1.00 1.00 H new ATOM 0 HE21 GLN A 16 9.013 -1.221 5.551 1.00 1.00 H new ATOM 0 HE22 GLN A 16 7.924 -2.260 6.475 1.00 1.00 H new ATOM 234 N THR A 17 6.665 -0.098 -0.269 1.00 1.00 N ATOM 235 CA THR A 17 6.453 -0.606 -1.619 1.00 1.00 C ATOM 236 C THR A 17 7.024 0.336 -2.668 1.00 1.00 C ATOM 237 O THR A 17 7.922 -0.028 -3.428 1.00 1.00 O ATOM 238 CB THR A 17 4.960 -0.828 -1.872 1.00 1.00 C ATOM 239 OG1 THR A 17 4.431 -1.759 -0.946 1.00 1.00 O ATOM 240 CG2 THR A 17 4.655 -1.342 -3.264 1.00 1.00 C ATOM 0 H THR A 17 5.817 0.224 0.199 1.00 1.00 H new ATOM 0 HA THR A 17 6.979 -1.557 -1.701 1.00 1.00 H new ATOM 0 HB THR A 17 4.499 0.153 -1.757 1.00 1.00 H new ATOM 0 HG1 THR A 17 3.479 -1.576 -0.806 1.00 1.00 H new ATOM 0 HG21 THR A 17 3.579 -1.477 -3.374 1.00 1.00 H new ATOM 0 HG22 THR A 17 5.008 -0.623 -4.003 1.00 1.00 H new ATOM 0 HG23 THR A 17 5.158 -2.297 -3.418 1.00 1.00 H new ATOM 248 N GLY A 18 6.484 1.543 -2.710 1.00 1.00 N ATOM 249 CA GLY A 18 6.920 2.520 -3.663 1.00 1.00 C ATOM 250 C GLY A 18 5.778 3.083 -4.472 1.00 1.00 C ATOM 251 O GLY A 18 4.944 3.824 -3.954 1.00 1.00 O ATOM 0 H GLY A 18 5.741 1.860 -2.088 1.00 1.00 H new ATOM 0 HA2 GLY A 18 7.427 3.332 -3.141 1.00 1.00 H new ATOM 0 HA3 GLY A 18 7.650 2.068 -4.335 1.00 1.00 H new ATOM 255 N CYS A 19 5.764 2.727 -5.749 1.00 1.00 N ATOM 256 CA CYS A 19 4.744 3.168 -6.698 1.00 1.00 C ATOM 257 C CYS A 19 3.443 3.608 -6.017 1.00 1.00 C ATOM 258 O CYS A 19 2.981 2.968 -5.071 1.00 1.00 O ATOM 259 CB CYS A 19 4.461 2.076 -7.700 1.00 1.00 C ATOM 260 SG CYS A 19 4.292 0.406 -6.989 1.00 1.00 S ATOM 0 H CYS A 19 6.468 2.116 -6.163 1.00 1.00 H new ATOM 0 HA CYS A 19 5.145 4.044 -7.208 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.543 2.322 -8.234 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.264 2.062 -8.437 1.00 1.00 H new ATOM 265 N PRO A 20 2.837 4.715 -6.488 1.00 1.00 N ATOM 266 CA PRO A 20 1.590 5.246 -5.916 1.00 1.00 C ATOM 267 C PRO A 20 0.426 4.260 -5.988 1.00 1.00 C ATOM 268 O PRO A 20 -0.591 4.442 -5.317 1.00 1.00 O ATOM 269 CB PRO A 20 1.292 6.483 -6.774 1.00 1.00 C ATOM 270 CG PRO A 20 2.091 6.296 -8.019 1.00 1.00 C ATOM 271 CD PRO A 20 3.318 5.539 -7.609 1.00 1.00 C ATOM 0 HA PRO A 20 1.706 5.460 -4.854 1.00 1.00 H new ATOM 0 HB2 PRO A 20 0.228 6.561 -6.997 1.00 1.00 H new ATOM 0 HB3 PRO A 20 1.577 7.399 -6.257 1.00 1.00 H new ATOM 0 HG2 PRO A 20 1.524 5.744 -8.768 1.00 1.00 H new ATOM 0 HG3 PRO A 20 2.354 7.256 -8.462 1.00 1.00 H new ATOM 0 HD2 PRO A 20 3.706 4.927 -8.423 1.00 1.00 H new ATOM 0 HD3 PRO A 20 4.122 6.208 -7.303 1.00 1.00 H new ATOM 279 N TYR A 21 0.569 3.221 -6.804 1.00 1.00 N ATOM 280 CA TYR A 21 -0.465 2.226 -6.963 1.00 1.00 C ATOM 281 C TYR A 21 -0.614 1.379 -5.703 1.00 1.00 C ATOM 282 O TYR A 21 0.227 1.427 -4.805 1.00 1.00 O ATOM 283 CB TYR A 21 -0.135 1.336 -8.159 1.00 1.00 C ATOM 284 CG TYR A 21 0.774 1.972 -9.192 1.00 1.00 C ATOM 285 CD1 TYR A 21 0.539 3.262 -9.650 1.00 1.00 C ATOM 286 CD2 TYR A 21 1.861 1.279 -9.707 1.00 1.00 C ATOM 287 CE1 TYR A 21 1.365 3.844 -10.594 1.00 1.00 C ATOM 288 CE2 TYR A 21 2.691 1.855 -10.651 1.00 1.00 C ATOM 289 CZ TYR A 21 2.439 3.138 -11.091 1.00 1.00 C ATOM 290 OH TYR A 21 3.263 3.713 -12.029 1.00 1.00 O ATOM 0 H TYR A 21 1.403 3.053 -7.367 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.413 2.736 -7.136 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.335 0.422 -7.795 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.066 1.044 -8.645 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -0.302 3.819 -9.263 1.00 1.00 H new ATOM 0 HD2 TYR A 21 2.061 0.274 -9.365 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.169 4.848 -10.940 1.00 1.00 H new ATOM 0 HE2 TYR A 21 3.533 1.303 -11.042 1.00 1.00 H new ATOM 0 HH TYR A 21 3.972 3.082 -12.273 1.00 1.00 H new ATOM 300 N GLY A 22 -1.697 0.610 -5.647 1.00 1.00 N ATOM 301 CA GLY A 22 -1.955 -0.244 -4.498 1.00 1.00 C ATOM 302 C GLY A 22 -3.368 -0.784 -4.484 1.00 1.00 C ATOM 303 O GLY A 22 -4.247 -0.250 -5.161 1.00 1.00 O ATOM 0 H GLY A 22 -2.405 0.562 -6.380 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -1.251 -1.076 -4.503 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.776 0.320 -3.583 1.00 1.00 H new ATOM 307 N LYS A 23 -3.599 -1.835 -3.699 1.00 1.00 N ATOM 308 CA LYS A 23 -4.931 -2.419 -3.599 1.00 1.00 C ATOM 309 C LYS A 23 -5.583 -1.983 -2.295 1.00 1.00 C ATOM 310 O LYS A 23 -6.337 -2.734 -1.676 1.00 1.00 O ATOM 311 CB LYS A 23 -4.892 -3.953 -3.693 1.00 1.00 C ATOM 312 CG LYS A 23 -3.508 -4.562 -3.530 1.00 1.00 C ATOM 313 CD LYS A 23 -3.463 -5.989 -4.053 1.00 1.00 C ATOM 314 CE LYS A 23 -2.453 -6.830 -3.291 1.00 1.00 C ATOM 315 NZ LYS A 23 -2.701 -8.289 -3.463 1.00 1.00 N ATOM 0 H LYS A 23 -2.888 -2.294 -3.129 1.00 1.00 H new ATOM 0 HA LYS A 23 -5.522 -2.059 -4.441 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -5.549 -4.368 -2.929 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -5.296 -4.255 -4.659 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.777 -3.955 -4.063 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.226 -4.550 -2.477 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.452 -6.440 -3.968 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.206 -5.981 -5.112 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -1.447 -6.590 -3.636 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.496 -6.577 -2.232 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -1.990 -8.827 -2.927 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -3.651 -8.524 -3.111 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -2.635 -8.536 -4.471 1.00 1.00 H new ATOM 329 N CYS A 24 -5.271 -0.760 -1.883 1.00 1.00 N ATOM 330 CA CYS A 24 -5.800 -0.202 -0.651 1.00 1.00 C ATOM 331 C CYS A 24 -7.247 0.251 -0.819 1.00 1.00 C ATOM 332 O CYS A 24 -7.567 1.038 -1.711 1.00 1.00 O ATOM 333 CB CYS A 24 -4.912 0.961 -0.187 1.00 1.00 C ATOM 334 SG CYS A 24 -5.176 2.530 -1.080 1.00 1.00 S ATOM 0 H CYS A 24 -4.648 -0.133 -2.392 1.00 1.00 H new ATOM 0 HA CYS A 24 -5.793 -0.981 0.111 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.086 1.131 0.876 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -3.868 0.668 -0.297 1.00 1.00 H new ATOM 339 N MET A 25 -8.115 -0.253 0.050 1.00 1.00 N ATOM 340 CA MET A 25 -9.529 0.094 0.015 1.00 1.00 C ATOM 341 C MET A 25 -9.919 0.838 1.283 1.00 1.00 C ATOM 342 O MET A 25 -9.386 0.572 2.361 1.00 1.00 O ATOM 343 CB MET A 25 -10.385 -1.163 -0.144 1.00 1.00 C ATOM 344 CG MET A 25 -10.298 -2.115 1.038 1.00 1.00 C ATOM 345 SD MET A 25 -11.319 -3.586 0.822 1.00 1.00 S ATOM 346 CE MET A 25 -12.520 -3.360 2.132 1.00 1.00 C ATOM 0 H MET A 25 -7.862 -0.907 0.791 1.00 1.00 H new ATOM 0 HA MET A 25 -9.705 0.744 -0.842 1.00 1.00 H new ATOM 0 HB2 MET A 25 -11.425 -0.868 -0.286 1.00 1.00 H new ATOM 0 HB3 MET A 25 -10.077 -1.690 -1.047 1.00 1.00 H new ATOM 0 HG2 MET A 25 -9.260 -2.416 1.182 1.00 1.00 H new ATOM 0 HG3 MET A 25 -10.607 -1.593 1.944 1.00 1.00 H new ATOM 0 HE1 MET A 25 -13.304 -4.112 2.041 1.00 1.00 H new ATOM 0 HE2 MET A 25 -12.028 -3.464 3.099 1.00 1.00 H new ATOM 0 HE3 MET A 25 -12.960 -2.366 2.055 1.00 1.00 H new ATOM 356 N ASN A 26 -10.847 1.776 1.146 1.00 1.00 N ATOM 357 CA ASN A 26 -11.305 2.572 2.286 1.00 1.00 C ATOM 358 C ASN A 26 -11.593 1.685 3.493 1.00 1.00 C ATOM 359 O ASN A 26 -12.370 0.734 3.412 1.00 1.00 O ATOM 360 CB ASN A 26 -12.560 3.378 1.941 1.00 1.00 C ATOM 361 CG ASN A 26 -12.613 3.812 0.487 1.00 1.00 C ATOM 362 OD1 ASN A 26 -12.036 4.832 0.110 1.00 1.00 O ATOM 363 ND2 ASN A 26 -13.308 3.037 -0.337 1.00 1.00 N ATOM 0 H ASN A 26 -11.299 2.007 0.261 1.00 1.00 H new ATOM 0 HA ASN A 26 -10.500 3.265 2.532 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -13.442 2.779 2.167 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -12.603 4.261 2.579 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -13.379 3.278 -1.325 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -13.771 2.200 0.018 1.00 1.00 H new ATOM 370 N ARG A 27 -10.952 2.007 4.608 1.00 1.00 N ATOM 371 CA ARG A 27 -11.116 1.255 5.846 1.00 1.00 C ATOM 372 C ARG A 27 -10.390 -0.080 5.776 1.00 1.00 C ATOM 373 O ARG A 27 -10.773 -1.044 6.437 1.00 1.00 O ATOM 374 CB ARG A 27 -12.587 1.047 6.168 1.00 1.00 C ATOM 375 CG ARG A 27 -12.979 1.728 7.462 1.00 1.00 C ATOM 376 CD ARG A 27 -13.222 0.735 8.588 1.00 1.00 C ATOM 377 NE ARG A 27 -12.410 -0.475 8.458 1.00 1.00 N ATOM 378 CZ ARG A 27 -12.709 -1.635 9.039 1.00 1.00 C ATOM 379 NH1 ARG A 27 -13.794 -1.747 9.795 1.00 1.00 N ATOM 380 NH2 ARG A 27 -11.919 -2.686 8.866 1.00 1.00 N ATOM 0 H ARG A 27 -10.306 2.793 4.681 1.00 1.00 H new ATOM 0 HA ARG A 27 -10.671 1.841 6.650 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -13.197 1.437 5.353 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -12.796 -0.020 6.241 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -12.192 2.423 7.757 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -13.881 2.318 7.300 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -13.003 1.214 9.543 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -14.277 0.460 8.603 1.00 1.00 H new ATOM 0 HE ARG A 27 -11.565 -0.427 7.889 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -14.404 -0.942 9.934 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -14.018 -2.638 10.237 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -11.082 -2.606 8.288 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -12.148 -3.575 9.311 1.00 1.00 H new ATOM 394 N LYS A 28 -9.333 -0.119 4.973 1.00 1.00 N ATOM 395 CA LYS A 28 -8.529 -1.332 4.806 1.00 1.00 C ATOM 396 C LYS A 28 -7.509 -1.166 3.685 1.00 1.00 C ATOM 397 O LYS A 28 -7.810 -1.398 2.514 1.00 1.00 O ATOM 398 CB LYS A 28 -9.425 -2.544 4.519 1.00 1.00 C ATOM 399 CG LYS A 28 -8.654 -3.813 4.188 1.00 1.00 C ATOM 400 CD LYS A 28 -7.868 -4.317 5.388 1.00 1.00 C ATOM 401 CE LYS A 28 -7.874 -5.835 5.460 1.00 1.00 C ATOM 402 NZ LYS A 28 -7.954 -6.323 6.865 1.00 1.00 N ATOM 0 H LYS A 28 -9.009 0.677 4.424 1.00 1.00 H new ATOM 0 HA LYS A 28 -7.993 -1.502 5.740 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.057 -2.730 5.387 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -10.088 -2.305 3.687 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -9.348 -4.585 3.856 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -7.972 -3.620 3.360 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -6.840 -3.959 5.328 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -8.296 -3.907 6.303 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -8.720 -6.222 4.892 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -6.970 -6.224 4.991 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -7.956 -7.363 6.872 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -7.133 -5.975 7.401 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -8.829 -5.973 7.305 1.00 1.00 H new ATOM 416 N CYS A 29 -6.301 -0.761 4.057 1.00 1.00 N ATOM 417 CA CYS A 29 -5.234 -0.556 3.148 1.00 1.00 C ATOM 418 C CYS A 29 -4.723 -1.878 2.573 1.00 1.00 C ATOM 419 O CYS A 29 -4.879 -2.932 3.190 1.00 1.00 O ATOM 420 CB CYS A 29 -4.154 0.145 3.941 1.00 1.00 C ATOM 421 SG CYS A 29 -3.663 -0.696 5.483 1.00 1.00 S ATOM 0 H CYS A 29 -6.053 -0.568 5.027 1.00 1.00 H new ATOM 0 HA CYS A 29 -5.554 0.036 2.291 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -3.273 0.255 3.308 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -4.498 1.150 4.186 1.00 1.00 H new ATOM 426 N LYS A 30 -4.111 -1.818 1.391 1.00 1.00 N ATOM 427 CA LYS A 30 -3.581 -3.008 0.745 1.00 1.00 C ATOM 428 C LYS A 30 -2.638 -2.630 -0.387 1.00 1.00 C ATOM 429 O LYS A 30 -3.034 -2.563 -1.543 1.00 1.00 O ATOM 430 CB LYS A 30 -4.719 -3.886 0.220 1.00 1.00 C ATOM 431 CG LYS A 30 -4.698 -5.303 0.772 1.00 1.00 C ATOM 432 CD LYS A 30 -5.542 -5.427 2.031 1.00 1.00 C ATOM 433 CE LYS A 30 -4.681 -5.666 3.261 1.00 1.00 C ATOM 434 NZ LYS A 30 -4.319 -7.102 3.414 1.00 1.00 N ATOM 0 H LYS A 30 -3.972 -0.955 0.865 1.00 1.00 H new ATOM 0 HA LYS A 30 -3.019 -3.576 1.486 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -5.672 -3.421 0.472 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -4.663 -3.928 -0.868 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -5.069 -5.994 0.015 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.671 -5.593 0.992 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -6.128 -4.518 2.168 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -6.249 -6.248 1.916 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.772 -5.068 3.190 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -5.215 -5.330 4.149 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.732 -7.223 4.264 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -5.185 -7.670 3.507 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -3.787 -7.417 2.578 1.00 1.00 H new ATOM 448 N CYS A 31 -1.388 -2.384 -0.022 1.00 1.00 N ATOM 449 CA CYS A 31 -0.330 -2.008 -0.968 1.00 1.00 C ATOM 450 C CYS A 31 -0.435 -2.726 -2.303 1.00 1.00 C ATOM 451 O CYS A 31 -1.212 -3.661 -2.487 1.00 1.00 O ATOM 452 CB CYS A 31 1.036 -2.300 -0.343 1.00 1.00 C ATOM 453 SG CYS A 31 1.937 -0.815 0.204 1.00 1.00 S ATOM 0 H CYS A 31 -1.070 -2.438 0.946 1.00 1.00 H new ATOM 0 HA CYS A 31 -0.449 -0.943 -1.170 1.00 1.00 H new ATOM 0 HB2 CYS A 31 0.898 -2.963 0.511 1.00 1.00 H new ATOM 0 HB3 CYS A 31 1.648 -2.837 -1.068 1.00 1.00 H new ATOM 458 N ASN A 32 0.367 -2.241 -3.231 1.00 1.00 N ATOM 459 CA ASN A 32 0.437 -2.774 -4.575 1.00 1.00 C ATOM 460 C ASN A 32 1.525 -3.829 -4.692 1.00 1.00 C ATOM 461 O ASN A 32 2.234 -4.125 -3.731 1.00 1.00 O ATOM 462 CB ASN A 32 0.757 -1.640 -5.523 1.00 1.00 C ATOM 463 CG ASN A 32 0.160 -1.832 -6.903 1.00 1.00 C ATOM 464 OD1 ASN A 32 0.857 -1.737 -7.913 1.00 1.00 O ATOM 465 ND2 ASN A 32 -1.140 -2.104 -6.955 1.00 1.00 N ATOM 0 H ASN A 32 0.996 -1.455 -3.069 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.520 -3.235 -4.820 1.00 1.00 H new ATOM 0 HB2 ASN A 32 0.387 -0.706 -5.100 1.00 1.00 H new ATOM 0 HB3 ASN A 32 1.839 -1.543 -5.612 1.00 1.00 H new ATOM 0 HD21 ASN A 32 -1.596 -2.243 -7.857 1.00 1.00 H new ATOM 0 HD22 ASN A 32 -1.681 -2.174 -6.093 1.00 1.00 H new ATOM 472 N ARG A 33 1.667 -4.360 -5.895 1.00 1.00 N ATOM 473 CA ARG A 33 2.691 -5.355 -6.181 1.00 1.00 C ATOM 474 C ARG A 33 3.753 -4.737 -7.073 1.00 1.00 C ATOM 475 O ARG A 33 3.750 -4.911 -8.291 1.00 1.00 O ATOM 476 CB ARG A 33 2.083 -6.591 -6.844 1.00 1.00 C ATOM 477 CG ARG A 33 3.080 -7.719 -7.058 1.00 1.00 C ATOM 478 CD ARG A 33 3.741 -8.132 -5.752 1.00 1.00 C ATOM 479 NE ARG A 33 4.676 -9.239 -5.937 1.00 1.00 N ATOM 480 CZ ARG A 33 4.303 -10.512 -6.055 1.00 1.00 C ATOM 481 NH1 ARG A 33 3.018 -10.842 -6.008 1.00 1.00 N ATOM 482 NH2 ARG A 33 5.217 -11.457 -6.222 1.00 1.00 N ATOM 0 H ARG A 33 1.083 -4.118 -6.695 1.00 1.00 H new ATOM 0 HA ARG A 33 3.147 -5.675 -5.244 1.00 1.00 H new ATOM 0 HB2 ARG A 33 1.261 -6.956 -6.228 1.00 1.00 H new ATOM 0 HB3 ARG A 33 1.658 -6.305 -7.806 1.00 1.00 H new ATOM 0 HG2 ARG A 33 2.572 -8.577 -7.497 1.00 1.00 H new ATOM 0 HG3 ARG A 33 3.843 -7.402 -7.769 1.00 1.00 H new ATOM 0 HD2 ARG A 33 4.270 -7.278 -5.328 1.00 1.00 H new ATOM 0 HD3 ARG A 33 2.974 -8.422 -5.033 1.00 1.00 H new ATOM 0 HE ARG A 33 5.672 -9.025 -5.978 1.00 1.00 H new ATOM 0 HH11 ARG A 33 2.310 -10.119 -5.881 1.00 1.00 H new ATOM 0 HH12 ARG A 33 2.739 -11.819 -6.099 1.00 1.00 H new ATOM 0 HH21 ARG A 33 6.206 -11.209 -6.260 1.00 1.00 H new ATOM 0 HH22 ARG A 33 4.932 -12.432 -6.312 1.00 1.00 H new ATOM 496 N CYS A 34 4.643 -3.990 -6.441 1.00 1.00 N ATOM 497 CA CYS A 34 5.713 -3.302 -7.139 1.00 1.00 C ATOM 498 C CYS A 34 6.961 -4.172 -7.247 1.00 1.00 C ATOM 499 O CYS A 34 8.036 -3.627 -7.574 1.00 1.00 O ATOM 500 CB CYS A 34 6.026 -2.009 -6.409 1.00 1.00 C ATOM 501 SG CYS A 34 6.036 -0.524 -7.465 1.00 1.00 S ATOM 502 OXT CYS A 34 6.853 -5.393 -7.002 1.00 1.00 O ATOM 0 H CYS A 34 4.643 -3.844 -5.431 1.00 1.00 H new ATOM 0 HA CYS A 34 5.386 -3.083 -8.155 1.00 1.00 H new ATOM 0 HB2 CYS A 34 5.293 -1.869 -5.615 1.00 1.00 H new ATOM 0 HB3 CYS A 34 7.000 -2.104 -5.930 1.00 1.00 H new TER 507 CYS A 34