USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 281 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 30 LYS NZ :NH3+ -172:sc= 1.2 (180deg=-0.00361) USER MOD Set 1.2: A 31 THR OG1 : rot -26:sc= 1.34 USER MOD Single : A 1 ARG N :NH3+ -137:sc= -0.0664 (180deg=-0.581) USER MOD Single : A 2 SER OG : rot 180:sc= -0.148 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0281 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.305 X(o=-0.31,f=-0.052) USER MOD Single : A 18 LYS NZ :NH3+ 134:sc= -0.279 (180deg=-1.46!) USER MOD Single : A 19 HIS : no HD1:sc= -2.28! C(o=-2.3!,f=-4.6!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 179:sc= 0 (180deg=-0.00156) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 130:sc= 0 USER MOD Single : A 26 SER OG : rot -160:sc= -0.265 USER MOD Single : A 34 THR OG1 : rot 180:sc= -1.74! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.174 -1.480 -6.132 1.00 0.00 N ATOM 2 CA ARG A 1 1.140 -1.377 -5.001 1.00 0.00 C ATOM 3 C ARG A 1 1.927 -2.702 -4.908 1.00 0.00 C ATOM 4 O ARG A 1 1.497 -3.713 -5.432 1.00 0.00 O ATOM 5 CB ARG A 1 0.358 -1.108 -3.689 1.00 0.00 C ATOM 6 CG ARG A 1 -0.413 0.237 -3.817 1.00 0.00 C ATOM 7 CD ARG A 1 -1.189 0.533 -2.518 1.00 0.00 C ATOM 8 NE ARG A 1 -2.262 -0.494 -2.370 1.00 0.00 N ATOM 9 CZ ARG A 1 -2.303 -1.230 -1.299 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.643 -0.683 -0.172 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.999 -2.486 -1.404 1.00 0.00 N ATOM 0 H1 ARG A 1 0.181 -0.594 -6.676 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.448 -2.269 -6.752 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.782 -1.649 -5.758 1.00 0.00 H new ATOM 0 HA ARG A 1 1.839 -0.556 -5.162 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.339 -1.923 -3.494 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.045 -1.067 -2.844 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.286 1.047 -4.024 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.104 0.190 -4.659 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.517 0.507 -1.660 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.622 1.533 -2.554 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.959 -0.618 -3.105 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -2.873 0.310 -0.136 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.680 -1.246 0.678 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.736 -2.873 -2.310 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.023 -3.087 -0.580 1.00 0.00 H new ATOM 27 N SER A 2 3.058 -2.665 -4.254 1.00 0.00 N ATOM 28 CA SER A 2 3.943 -3.865 -4.072 1.00 0.00 C ATOM 29 C SER A 2 4.842 -3.579 -2.854 1.00 0.00 C ATOM 30 O SER A 2 4.970 -2.431 -2.473 1.00 0.00 O ATOM 31 CB SER A 2 4.832 -4.070 -5.328 1.00 0.00 C ATOM 32 OG SER A 2 3.956 -4.325 -6.424 1.00 0.00 O ATOM 0 H SER A 2 3.423 -1.818 -3.819 1.00 0.00 H new ATOM 0 HA SER A 2 3.345 -4.764 -3.925 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.440 -3.185 -5.518 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.519 -4.903 -5.182 1.00 0.00 H new ATOM 0 HG SER A 2 4.483 -4.459 -7.240 1.00 0.00 H new ATOM 38 N CYS A 3 5.434 -4.594 -2.282 1.00 0.00 N ATOM 39 CA CYS A 3 6.323 -4.387 -1.094 1.00 0.00 C ATOM 40 C CYS A 3 7.807 -4.557 -1.467 1.00 0.00 C ATOM 41 O CYS A 3 8.154 -5.489 -2.169 1.00 0.00 O ATOM 42 CB CYS A 3 5.948 -5.404 -0.013 1.00 0.00 C ATOM 43 SG CYS A 3 4.322 -5.284 0.777 1.00 0.00 S ATOM 0 H CYS A 3 5.341 -5.563 -2.586 1.00 0.00 H new ATOM 0 HA CYS A 3 6.183 -3.370 -0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.027 -6.398 -0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.701 -5.343 0.773 1.00 0.00 H new ATOM 48 N ILE A 4 8.635 -3.655 -0.995 1.00 0.00 N ATOM 49 CA ILE A 4 10.098 -3.708 -1.281 1.00 0.00 C ATOM 50 C ILE A 4 10.879 -3.076 -0.137 1.00 0.00 C ATOM 51 O ILE A 4 10.351 -2.352 0.685 1.00 0.00 O ATOM 52 CB ILE A 4 10.432 -2.945 -2.628 1.00 0.00 C ATOM 53 CG1 ILE A 4 9.861 -1.492 -2.574 1.00 0.00 C ATOM 54 CG2 ILE A 4 9.841 -3.706 -3.848 1.00 0.00 C ATOM 55 CD1 ILE A 4 10.221 -0.680 -3.850 1.00 0.00 C ATOM 0 H ILE A 4 8.348 -2.869 -0.411 1.00 0.00 H new ATOM 0 HA ILE A 4 10.386 -4.754 -1.385 1.00 0.00 H new ATOM 0 HB ILE A 4 11.515 -2.898 -2.742 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.777 -1.532 -2.463 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.253 -0.980 -1.695 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.081 -3.167 -4.764 1.00 0.00 H new ATOM 0 HG22 ILE A 4 10.269 -4.708 -3.894 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.759 -3.778 -3.742 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.805 0.324 -3.772 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.305 -0.617 -3.948 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.806 -1.177 -4.727 1.00 0.00 H new ATOM 67 N ASP A 5 12.135 -3.403 -0.157 1.00 0.00 N ATOM 68 CA ASP A 5 13.126 -2.936 0.841 1.00 0.00 C ATOM 69 C ASP A 5 14.464 -2.498 0.254 1.00 0.00 C ATOM 70 O ASP A 5 14.835 -2.952 -0.811 1.00 0.00 O ATOM 71 CB ASP A 5 13.424 -4.033 1.734 1.00 0.00 C ATOM 72 CG ASP A 5 14.160 -5.153 0.933 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.500 -5.814 0.145 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.353 -5.276 1.155 1.00 0.00 O ATOM 0 H ASP A 5 12.536 -4.013 -0.870 1.00 0.00 H new ATOM 0 HA ASP A 5 12.671 -2.072 1.325 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.047 -3.688 2.559 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.505 -4.424 2.170 1.00 0.00 H new ATOM 79 N THR A 6 15.147 -1.651 0.969 1.00 0.00 N ATOM 80 CA THR A 6 16.491 -1.184 0.477 1.00 0.00 C ATOM 81 C THR A 6 17.486 -2.212 1.088 1.00 0.00 C ATOM 82 O THR A 6 18.552 -2.500 0.582 1.00 0.00 O ATOM 83 CB THR A 6 16.755 0.233 1.003 1.00 0.00 C ATOM 84 OG1 THR A 6 15.532 0.897 0.717 1.00 0.00 O ATOM 85 CG2 THR A 6 17.803 0.969 0.152 1.00 0.00 C ATOM 0 H THR A 6 14.847 -1.261 1.862 1.00 0.00 H new ATOM 0 HA THR A 6 16.574 -1.135 -0.609 1.00 0.00 H new ATOM 0 HB THR A 6 17.087 0.212 2.041 1.00 0.00 H new ATOM 0 HG1 THR A 6 15.587 1.828 1.018 1.00 0.00 H new ATOM 0 HG21 THR A 6 17.963 1.969 0.556 1.00 0.00 H new ATOM 0 HG22 THR A 6 18.742 0.415 0.172 1.00 0.00 H new ATOM 0 HG23 THR A 6 17.449 1.045 -0.876 1.00 0.00 H new ATOM 93 N ILE A 7 17.055 -2.725 2.211 1.00 0.00 N ATOM 94 CA ILE A 7 17.765 -3.745 3.038 1.00 0.00 C ATOM 95 C ILE A 7 16.557 -4.451 3.677 1.00 0.00 C ATOM 96 O ILE A 7 15.601 -3.754 3.965 1.00 0.00 O ATOM 97 CB ILE A 7 18.663 -3.079 4.109 1.00 0.00 C ATOM 98 CG1 ILE A 7 17.858 -2.199 5.055 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.753 -2.221 3.427 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.289 -3.009 6.246 1.00 0.00 C ATOM 0 H ILE A 7 16.161 -2.450 2.618 1.00 0.00 H new ATOM 0 HA ILE A 7 18.443 -4.397 2.487 1.00 0.00 H new ATOM 0 HB ILE A 7 19.122 -3.878 4.691 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.491 -1.395 5.431 1.00 0.00 H new ATOM 0 HG13 ILE A 7 17.039 -1.731 4.509 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.380 -1.757 4.188 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.368 -2.855 2.788 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.281 -1.446 2.823 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.721 -2.346 6.899 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.636 -3.797 5.871 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.110 -3.455 6.808 1.00 0.00 H new ATOM 112 N PRO A 8 16.543 -5.746 3.884 1.00 0.00 N ATOM 113 CA PRO A 8 15.432 -6.432 4.575 1.00 0.00 C ATOM 114 C PRO A 8 15.999 -6.875 5.930 1.00 0.00 C ATOM 115 O PRO A 8 16.740 -6.211 6.629 1.00 0.00 O ATOM 116 CB PRO A 8 15.165 -7.528 3.590 1.00 0.00 C ATOM 117 CG PRO A 8 16.619 -8.061 3.313 1.00 0.00 C ATOM 118 CD PRO A 8 17.534 -6.788 3.486 1.00 0.00 C ATOM 0 HA PRO A 8 14.515 -5.891 4.810 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.516 -8.301 4.002 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.684 -7.158 2.685 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.895 -8.849 4.014 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.706 -8.481 2.311 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.299 -6.936 4.248 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.051 -6.528 2.562 1.00 0.00 H new ATOM 126 N LYS A 9 15.572 -8.083 6.153 1.00 0.00 N ATOM 127 CA LYS A 9 15.846 -8.972 7.305 1.00 0.00 C ATOM 128 C LYS A 9 17.225 -8.664 7.869 1.00 0.00 C ATOM 129 O LYS A 9 17.463 -8.701 9.058 1.00 0.00 O ATOM 130 CB LYS A 9 15.817 -10.376 6.761 1.00 0.00 C ATOM 131 CG LYS A 9 15.805 -11.460 7.884 1.00 0.00 C ATOM 132 CD LYS A 9 14.378 -11.996 8.166 1.00 0.00 C ATOM 133 CE LYS A 9 13.854 -12.798 6.944 1.00 0.00 C ATOM 134 NZ LYS A 9 12.502 -13.368 7.235 1.00 0.00 N ATOM 0 H LYS A 9 14.958 -8.541 5.479 1.00 0.00 H new ATOM 0 HA LYS A 9 15.116 -8.837 8.104 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.934 -10.500 6.134 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.686 -10.531 6.122 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.452 -12.288 7.594 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.220 -11.037 8.799 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.389 -12.633 9.050 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.706 -11.165 8.380 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.801 -12.149 6.070 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.550 -13.601 6.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.165 -13.902 6.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.563 -14.003 8.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.837 -12.596 7.443 1.00 0.00 H new ATOM 148 N SER A 10 18.081 -8.358 6.930 1.00 0.00 N ATOM 149 CA SER A 10 19.504 -8.036 7.257 1.00 0.00 C ATOM 150 C SER A 10 19.647 -7.172 8.495 1.00 0.00 C ATOM 151 O SER A 10 20.390 -7.483 9.405 1.00 0.00 O ATOM 152 CB SER A 10 20.131 -7.331 6.032 1.00 0.00 C ATOM 153 OG SER A 10 21.479 -7.064 6.392 1.00 0.00 O ATOM 0 H SER A 10 17.853 -8.317 5.937 1.00 0.00 H new ATOM 0 HA SER A 10 20.024 -8.968 7.481 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.080 -7.965 5.147 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.599 -6.410 5.795 1.00 0.00 H new ATOM 0 HG SER A 10 21.933 -6.615 5.649 1.00 0.00 H new ATOM 159 N ARG A 11 18.913 -6.103 8.488 1.00 0.00 N ATOM 160 CA ARG A 11 18.970 -5.175 9.641 1.00 0.00 C ATOM 161 C ARG A 11 17.522 -5.009 10.084 1.00 0.00 C ATOM 162 O ARG A 11 17.102 -3.960 10.530 1.00 0.00 O ATOM 163 CB ARG A 11 19.619 -3.880 9.131 1.00 0.00 C ATOM 164 CG ARG A 11 20.990 -4.202 8.454 1.00 0.00 C ATOM 165 CD ARG A 11 21.474 -2.978 7.658 1.00 0.00 C ATOM 166 NE ARG A 11 21.502 -1.775 8.552 1.00 0.00 N ATOM 167 CZ ARG A 11 22.580 -1.466 9.202 1.00 0.00 C ATOM 168 NH1 ARG A 11 22.963 -2.266 10.144 1.00 0.00 N ATOM 169 NH2 ARG A 11 23.200 -0.379 8.869 1.00 0.00 N ATOM 0 H ARG A 11 18.278 -5.832 7.737 1.00 0.00 H new ATOM 0 HA ARG A 11 19.559 -5.514 10.493 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.958 -3.388 8.417 1.00 0.00 H new ATOM 0 HB3 ARG A 11 19.766 -3.187 9.959 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.727 -4.470 9.211 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.887 -5.061 7.791 1.00 0.00 H new ATOM 0 HD2 ARG A 11 22.468 -3.165 7.253 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.813 -2.798 6.810 1.00 0.00 H new ATOM 0 HE ARG A 11 20.668 -1.196 8.649 1.00 0.00 H new ATOM 0 HH11 ARG A 11 22.422 -3.105 10.352 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.806 -2.058 10.679 1.00 0.00 H new ATOM 0 HH21 ARG A 11 22.837 0.205 8.115 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.051 -0.107 9.360 1.00 0.00 H new ATOM 183 N CYS A 12 16.810 -6.093 9.928 1.00 0.00 N ATOM 184 CA CYS A 12 15.383 -6.148 10.294 1.00 0.00 C ATOM 185 C CYS A 12 14.981 -7.452 10.960 1.00 0.00 C ATOM 186 O CYS A 12 14.937 -8.510 10.364 1.00 0.00 O ATOM 187 CB CYS A 12 14.543 -5.991 9.095 1.00 0.00 C ATOM 188 SG CYS A 12 13.847 -4.333 8.857 1.00 0.00 S ATOM 0 H CYS A 12 17.180 -6.965 9.549 1.00 0.00 H new ATOM 0 HA CYS A 12 15.232 -5.335 11.004 1.00 0.00 H new ATOM 0 HB2 CYS A 12 15.137 -6.249 8.218 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.724 -6.708 9.147 1.00 0.00 H new ATOM 193 N THR A 13 14.691 -7.294 12.205 1.00 0.00 N ATOM 194 CA THR A 13 14.275 -8.417 13.070 1.00 0.00 C ATOM 195 C THR A 13 13.189 -7.778 13.894 1.00 0.00 C ATOM 196 O THR A 13 13.182 -6.567 13.962 1.00 0.00 O ATOM 197 CB THR A 13 15.532 -8.824 13.836 1.00 0.00 C ATOM 198 OG1 THR A 13 15.937 -7.651 14.543 1.00 0.00 O ATOM 199 CG2 THR A 13 16.636 -9.036 12.763 1.00 0.00 C ATOM 0 H THR A 13 14.726 -6.393 12.682 1.00 0.00 H new ATOM 0 HA THR A 13 13.894 -9.329 12.610 1.00 0.00 H new ATOM 0 HB THR A 13 15.376 -9.694 14.474 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.745 -7.845 15.062 1.00 0.00 H new ATOM 0 HG21 THR A 13 17.565 -9.330 13.250 1.00 0.00 H new ATOM 0 HG22 THR A 13 16.325 -9.819 12.071 1.00 0.00 H new ATOM 0 HG23 THR A 13 16.793 -8.108 12.214 1.00 0.00 H new ATOM 207 N ALA A 14 12.304 -8.514 14.506 1.00 0.00 N ATOM 208 CA ALA A 14 11.243 -7.825 15.308 1.00 0.00 C ATOM 209 C ALA A 14 11.822 -6.691 16.165 1.00 0.00 C ATOM 210 O ALA A 14 11.137 -5.740 16.481 1.00 0.00 O ATOM 211 CB ALA A 14 10.551 -8.857 16.213 1.00 0.00 C ATOM 0 H ALA A 14 12.264 -9.533 14.491 1.00 0.00 H new ATOM 0 HA ALA A 14 10.526 -7.382 14.617 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.777 -8.364 16.801 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.099 -9.635 15.598 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.286 -9.304 16.883 1.00 0.00 H new ATOM 217 N PHE A 15 13.078 -6.805 16.501 1.00 0.00 N ATOM 218 CA PHE A 15 13.695 -5.734 17.338 1.00 0.00 C ATOM 219 C PHE A 15 13.935 -4.459 16.528 1.00 0.00 C ATOM 220 O PHE A 15 13.837 -3.382 17.074 1.00 0.00 O ATOM 221 CB PHE A 15 15.022 -6.274 17.919 1.00 0.00 C ATOM 222 CG PHE A 15 15.636 -5.236 18.871 1.00 0.00 C ATOM 223 CD1 PHE A 15 15.129 -5.077 20.148 1.00 0.00 C ATOM 224 CD2 PHE A 15 16.700 -4.449 18.466 1.00 0.00 C ATOM 225 CE1 PHE A 15 15.676 -4.147 21.007 1.00 0.00 C ATOM 226 CE2 PHE A 15 17.248 -3.520 19.327 1.00 0.00 C ATOM 227 CZ PHE A 15 16.736 -3.368 20.598 1.00 0.00 C ATOM 0 H PHE A 15 13.694 -7.575 16.240 1.00 0.00 H new ATOM 0 HA PHE A 15 13.014 -5.470 18.147 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.843 -7.208 18.452 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.719 -6.497 17.111 1.00 0.00 H new ATOM 0 HD1 PHE A 15 14.299 -5.686 20.475 1.00 0.00 H new ATOM 0 HD2 PHE A 15 17.104 -4.562 17.471 1.00 0.00 H new ATOM 0 HE1 PHE A 15 15.273 -4.029 22.002 1.00 0.00 H new ATOM 0 HE2 PHE A 15 18.080 -2.911 19.004 1.00 0.00 H new ATOM 0 HZ PHE A 15 17.165 -2.640 21.271 1.00 0.00 H new ATOM 237 N GLN A 16 14.256 -4.568 15.268 1.00 0.00 N ATOM 238 CA GLN A 16 14.474 -3.308 14.474 1.00 0.00 C ATOM 239 C GLN A 16 13.189 -2.997 13.697 1.00 0.00 C ATOM 240 O GLN A 16 12.879 -1.865 13.394 1.00 0.00 O ATOM 241 CB GLN A 16 15.627 -3.481 13.465 1.00 0.00 C ATOM 242 CG GLN A 16 16.957 -3.668 14.230 1.00 0.00 C ATOM 243 CD GLN A 16 18.058 -2.842 13.558 1.00 0.00 C ATOM 244 OE1 GLN A 16 19.114 -3.337 13.226 1.00 0.00 O ATOM 245 NE2 GLN A 16 17.848 -1.575 13.340 1.00 0.00 N ATOM 0 H GLN A 16 14.376 -5.444 14.759 1.00 0.00 H new ATOM 0 HA GLN A 16 14.728 -2.500 15.160 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.439 -4.343 12.825 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.689 -2.609 12.814 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.838 -3.357 15.268 1.00 0.00 H new ATOM 0 HG3 GLN A 16 17.236 -4.722 14.243 1.00 0.00 H new ATOM 0 HE21 GLN A 16 16.963 -1.150 13.616 1.00 0.00 H new ATOM 0 HE22 GLN A 16 18.569 -1.008 12.893 1.00 0.00 H new ATOM 254 N CYS A 17 12.478 -4.044 13.411 1.00 0.00 N ATOM 255 CA CYS A 17 11.202 -3.980 12.658 1.00 0.00 C ATOM 256 C CYS A 17 10.026 -3.535 13.511 1.00 0.00 C ATOM 257 O CYS A 17 9.146 -2.876 12.996 1.00 0.00 O ATOM 258 CB CYS A 17 10.951 -5.375 12.081 1.00 0.00 C ATOM 259 SG CYS A 17 12.333 -6.056 11.135 1.00 0.00 S ATOM 0 H CYS A 17 12.745 -4.990 13.684 1.00 0.00 H new ATOM 0 HA CYS A 17 11.290 -3.229 11.873 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.717 -6.056 12.899 1.00 0.00 H new ATOM 0 HB3 CYS A 17 10.072 -5.335 11.438 1.00 0.00 H new ATOM 264 N LYS A 18 10.009 -3.881 14.776 1.00 0.00 N ATOM 265 CA LYS A 18 8.832 -3.435 15.587 1.00 0.00 C ATOM 266 C LYS A 18 9.150 -2.124 16.292 1.00 0.00 C ATOM 267 O LYS A 18 8.284 -1.348 16.640 1.00 0.00 O ATOM 268 CB LYS A 18 8.514 -4.547 16.597 1.00 0.00 C ATOM 269 CG LYS A 18 7.073 -4.388 17.109 1.00 0.00 C ATOM 270 CD LYS A 18 6.732 -5.610 17.981 1.00 0.00 C ATOM 271 CE LYS A 18 5.210 -5.699 18.118 1.00 0.00 C ATOM 272 NZ LYS A 18 4.611 -5.891 16.763 1.00 0.00 N ATOM 0 H LYS A 18 10.720 -4.426 15.264 1.00 0.00 H new ATOM 0 HA LYS A 18 7.965 -3.258 14.950 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.638 -5.523 16.128 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.213 -4.504 17.432 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.975 -3.469 17.688 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.379 -4.313 16.272 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.125 -6.520 17.528 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.196 -5.516 18.963 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.938 -6.529 18.771 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.819 -4.791 18.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.898 -6.647 16.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.161 -5.006 16.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.357 -6.154 16.088 1.00 0.00 H new ATOM 286 N HIS A 19 10.419 -1.922 16.507 1.00 0.00 N ATOM 287 CA HIS A 19 10.919 -0.710 17.179 1.00 0.00 C ATOM 288 C HIS A 19 11.359 0.399 16.229 1.00 0.00 C ATOM 289 O HIS A 19 10.888 1.514 16.355 1.00 0.00 O ATOM 290 CB HIS A 19 12.074 -1.135 18.042 1.00 0.00 C ATOM 291 CG HIS A 19 11.730 -2.297 18.885 1.00 0.00 C ATOM 292 ND1 HIS A 19 10.550 -2.760 18.944 1.00 0.00 N ATOM 293 CD2 HIS A 19 12.495 -3.093 19.710 1.00 0.00 C ATOM 294 CE1 HIS A 19 10.561 -3.760 19.732 1.00 0.00 C ATOM 295 NE2 HIS A 19 11.737 -4.023 20.244 1.00 0.00 N ATOM 0 H HIS A 19 11.150 -2.577 16.231 1.00 0.00 H new ATOM 0 HA HIS A 19 10.100 -0.278 17.755 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.927 -1.384 17.411 1.00 0.00 H new ATOM 0 HB3 HIS A 19 12.379 -0.303 18.677 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.553 -2.971 19.889 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.678 -4.340 19.958 1.00 0.00 H new ATOM 0 HE2 HIS A 19 11.999 -4.764 20.894 1.00 0.00 H new ATOM 303 N SER A 20 12.227 0.134 15.286 1.00 0.00 N ATOM 304 CA SER A 20 12.621 1.255 14.408 1.00 0.00 C ATOM 305 C SER A 20 11.531 1.439 13.359 1.00 0.00 C ATOM 306 O SER A 20 11.574 0.869 12.292 1.00 0.00 O ATOM 307 CB SER A 20 13.990 0.907 13.793 1.00 0.00 C ATOM 308 OG SER A 20 14.865 0.783 14.907 1.00 0.00 O ATOM 0 H SER A 20 12.659 -0.770 15.097 1.00 0.00 H new ATOM 0 HA SER A 20 12.723 2.197 14.946 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.943 -0.020 13.221 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.327 1.687 13.110 1.00 0.00 H new ATOM 0 HG SER A 20 15.765 0.558 14.592 1.00 0.00 H new ATOM 314 N MET A 21 10.547 2.230 13.672 1.00 0.00 N ATOM 315 CA MET A 21 9.429 2.485 12.716 1.00 0.00 C ATOM 316 C MET A 21 9.923 2.731 11.288 1.00 0.00 C ATOM 317 O MET A 21 9.347 2.210 10.366 1.00 0.00 O ATOM 318 CB MET A 21 8.645 3.692 13.260 1.00 0.00 C ATOM 319 CG MET A 21 9.551 4.940 13.363 1.00 0.00 C ATOM 320 SD MET A 21 9.021 6.195 14.549 1.00 0.00 S ATOM 321 CE MET A 21 9.730 5.369 15.996 1.00 0.00 C ATOM 0 H MET A 21 10.466 2.720 14.563 1.00 0.00 H new ATOM 0 HA MET A 21 8.790 1.605 12.646 1.00 0.00 H new ATOM 0 HB2 MET A 21 7.799 3.905 12.606 1.00 0.00 H new ATOM 0 HB3 MET A 21 8.237 3.452 14.242 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.557 4.615 13.630 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.616 5.402 12.378 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.548 5.972 16.885 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.266 4.391 16.120 1.00 0.00 H new ATOM 0 HE3 MET A 21 10.804 5.246 15.855 1.00 0.00 H new ATOM 331 N LYS A 22 10.963 3.499 11.117 1.00 0.00 N ATOM 332 CA LYS A 22 11.479 3.770 9.734 1.00 0.00 C ATOM 333 C LYS A 22 12.023 2.482 9.092 1.00 0.00 C ATOM 334 O LYS A 22 12.128 2.327 7.889 1.00 0.00 O ATOM 335 CB LYS A 22 12.557 4.856 9.876 1.00 0.00 C ATOM 336 CG LYS A 22 13.042 5.330 8.493 1.00 0.00 C ATOM 337 CD LYS A 22 14.064 6.474 8.675 1.00 0.00 C ATOM 338 CE LYS A 22 13.368 7.755 9.188 1.00 0.00 C ATOM 339 NZ LYS A 22 14.398 8.798 9.466 1.00 0.00 N ATOM 0 H LYS A 22 11.481 3.953 11.870 1.00 0.00 H new ATOM 0 HA LYS A 22 10.687 4.116 9.070 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.156 5.701 10.435 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.399 4.466 10.448 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.499 4.502 7.951 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.197 5.673 7.896 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.838 6.168 9.379 1.00 0.00 H new ATOM 0 HD3 LYS A 22 14.560 6.679 7.726 1.00 0.00 H new ATOM 0 HE2 LYS A 22 12.657 8.118 8.446 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.801 7.537 10.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.933 9.662 9.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.060 8.449 10.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.920 9.012 8.592 1.00 0.00 H new ATOM 353 N TYR A 23 12.373 1.549 9.920 1.00 0.00 N ATOM 354 CA TYR A 23 12.900 0.272 9.380 1.00 0.00 C ATOM 355 C TYR A 23 11.696 -0.453 8.832 1.00 0.00 C ATOM 356 O TYR A 23 11.748 -1.013 7.761 1.00 0.00 O ATOM 357 CB TYR A 23 13.583 -0.512 10.517 1.00 0.00 C ATOM 358 CG TYR A 23 15.093 -0.277 10.370 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.671 0.959 10.608 1.00 0.00 C ATOM 360 CD2 TYR A 23 15.898 -1.320 9.977 1.00 0.00 C ATOM 361 CE1 TYR A 23 17.036 1.134 10.449 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.249 -1.140 9.822 1.00 0.00 C ATOM 363 CZ TYR A 23 17.831 0.079 10.054 1.00 0.00 C ATOM 364 OH TYR A 23 19.192 0.231 9.892 1.00 0.00 O ATOM 0 H TYR A 23 12.319 1.611 10.937 1.00 0.00 H new ATOM 0 HA TYR A 23 13.650 0.408 8.600 1.00 0.00 H new ATOM 0 HB2 TYR A 23 13.231 -0.169 11.490 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.348 -1.574 10.450 1.00 0.00 H new ATOM 0 HD1 TYR A 23 15.055 1.790 10.919 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.463 -2.290 9.789 1.00 0.00 H new ATOM 0 HE1 TYR A 23 17.479 2.101 10.635 1.00 0.00 H new ATOM 0 HE2 TYR A 23 17.864 -1.972 9.512 1.00 0.00 H new ATOM 0 HH TYR A 23 19.661 -0.481 10.375 1.00 0.00 H new ATOM 374 N ARG A 24 10.623 -0.418 9.560 1.00 0.00 N ATOM 375 CA ARG A 24 9.371 -1.105 9.115 1.00 0.00 C ATOM 376 C ARG A 24 8.747 -0.298 7.937 1.00 0.00 C ATOM 377 O ARG A 24 8.511 -0.765 6.845 1.00 0.00 O ATOM 378 CB ARG A 24 8.438 -1.150 10.405 1.00 0.00 C ATOM 379 CG ARG A 24 7.153 -2.051 10.417 1.00 0.00 C ATOM 380 CD ARG A 24 5.872 -1.324 9.950 1.00 0.00 C ATOM 381 NE ARG A 24 5.408 -0.375 11.023 1.00 0.00 N ATOM 382 CZ ARG A 24 4.697 -0.798 12.040 1.00 0.00 C ATOM 383 NH1 ARG A 24 5.307 -1.306 13.066 1.00 0.00 N ATOM 384 NH2 ARG A 24 3.401 -0.692 11.997 1.00 0.00 N ATOM 0 H ARG A 24 10.552 0.062 10.457 1.00 0.00 H new ATOM 0 HA ARG A 24 9.530 -2.116 8.740 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.060 -1.463 11.244 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.118 -0.128 10.609 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.322 -2.916 9.776 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.996 -2.429 11.427 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.068 -0.778 9.028 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.090 -2.050 9.730 1.00 0.00 H new ATOM 0 HE ARG A 24 5.651 0.613 10.958 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.325 -1.372 13.073 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.769 -1.640 13.866 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.950 -0.284 11.179 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.836 -1.017 12.782 1.00 0.00 H new ATOM 398 N LEU A 25 8.515 0.947 8.193 1.00 0.00 N ATOM 399 CA LEU A 25 7.912 1.899 7.235 1.00 0.00 C ATOM 400 C LEU A 25 8.811 2.481 6.140 1.00 0.00 C ATOM 401 O LEU A 25 8.352 3.273 5.338 1.00 0.00 O ATOM 402 CB LEU A 25 7.365 2.987 8.098 1.00 0.00 C ATOM 403 CG LEU A 25 6.188 2.488 8.984 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.124 3.367 10.242 1.00 0.00 C ATOM 405 CD2 LEU A 25 4.853 2.639 8.227 1.00 0.00 C ATOM 0 H LEU A 25 8.736 1.372 9.094 1.00 0.00 H new ATOM 0 HA LEU A 25 7.179 1.356 6.639 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.158 3.379 8.735 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.024 3.811 7.471 1.00 0.00 H new ATOM 0 HG LEU A 25 6.347 1.440 9.239 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.304 3.033 10.878 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.063 3.288 10.790 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.959 4.405 9.953 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.036 2.287 8.857 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.693 3.688 7.978 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.885 2.049 7.311 1.00 0.00 H new ATOM 417 N SER A 26 10.061 2.129 6.105 1.00 0.00 N ATOM 418 CA SER A 26 10.931 2.699 5.021 1.00 0.00 C ATOM 419 C SER A 26 11.984 1.728 4.497 1.00 0.00 C ATOM 420 O SER A 26 12.011 1.472 3.310 1.00 0.00 O ATOM 421 CB SER A 26 11.633 3.969 5.544 1.00 0.00 C ATOM 422 OG SER A 26 10.587 4.763 6.094 1.00 0.00 O ATOM 0 H SER A 26 10.518 1.490 6.756 1.00 0.00 H new ATOM 0 HA SER A 26 10.270 2.924 4.184 1.00 0.00 H new ATOM 0 HB2 SER A 26 12.382 3.725 6.297 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.148 4.495 4.741 1.00 0.00 H new ATOM 0 HG SER A 26 10.882 5.695 6.157 1.00 0.00 H new ATOM 428 N PHE A 27 12.824 1.205 5.345 1.00 0.00 N ATOM 429 CA PHE A 27 13.865 0.252 4.832 1.00 0.00 C ATOM 430 C PHE A 27 13.323 -1.109 4.393 1.00 0.00 C ATOM 431 O PHE A 27 13.585 -1.559 3.297 1.00 0.00 O ATOM 432 CB PHE A 27 14.922 -0.016 5.904 1.00 0.00 C ATOM 433 CG PHE A 27 15.769 1.252 6.169 1.00 0.00 C ATOM 434 CD1 PHE A 27 16.858 1.508 5.358 1.00 0.00 C ATOM 435 CD2 PHE A 27 15.485 2.144 7.192 1.00 0.00 C ATOM 436 CE1 PHE A 27 17.644 2.621 5.558 1.00 0.00 C ATOM 437 CE2 PHE A 27 16.271 3.261 7.395 1.00 0.00 C ATOM 438 CZ PHE A 27 17.352 3.499 6.578 1.00 0.00 C ATOM 0 H PHE A 27 12.842 1.386 6.349 1.00 0.00 H new ATOM 0 HA PHE A 27 14.278 0.751 3.956 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.438 -0.335 6.827 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.571 -0.832 5.586 1.00 0.00 H new ATOM 0 HD1 PHE A 27 17.096 0.825 4.556 1.00 0.00 H new ATOM 0 HD2 PHE A 27 14.639 1.963 7.838 1.00 0.00 H new ATOM 0 HE1 PHE A 27 18.491 2.806 4.914 1.00 0.00 H new ATOM 0 HE2 PHE A 27 16.037 3.948 8.195 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.969 4.371 6.736 1.00 0.00 H new ATOM 448 N CYS A 28 12.597 -1.713 5.288 1.00 0.00 N ATOM 449 CA CYS A 28 11.982 -3.040 5.083 1.00 0.00 C ATOM 450 C CYS A 28 10.534 -3.098 4.681 1.00 0.00 C ATOM 451 O CYS A 28 9.869 -4.057 5.046 1.00 0.00 O ATOM 452 CB CYS A 28 12.163 -3.778 6.364 1.00 0.00 C ATOM 453 SG CYS A 28 13.889 -3.970 6.872 1.00 0.00 S ATOM 0 H CYS A 28 12.398 -1.311 6.204 1.00 0.00 H new ATOM 0 HA CYS A 28 12.485 -3.471 4.217 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.620 -3.255 7.151 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.712 -4.766 6.268 1.00 0.00 H new ATOM 458 N ARG A 29 10.033 -2.146 3.950 1.00 0.00 N ATOM 459 CA ARG A 29 8.597 -2.246 3.567 1.00 0.00 C ATOM 460 C ARG A 29 8.308 -3.557 2.812 1.00 0.00 C ATOM 461 O ARG A 29 7.188 -3.782 2.405 1.00 0.00 O ATOM 462 CB ARG A 29 8.273 -1.040 2.709 1.00 0.00 C ATOM 463 CG ARG A 29 8.216 0.210 3.597 1.00 0.00 C ATOM 464 CD ARG A 29 7.739 1.381 2.735 1.00 0.00 C ATOM 465 NE ARG A 29 6.365 1.082 2.212 1.00 0.00 N ATOM 466 CZ ARG A 29 5.858 1.867 1.310 1.00 0.00 C ATOM 467 NH1 ARG A 29 6.275 1.742 0.092 1.00 0.00 N ATOM 468 NH2 ARG A 29 4.966 2.737 1.673 1.00 0.00 N ATOM 0 H ARG A 29 10.535 -1.326 3.609 1.00 0.00 H new ATOM 0 HA ARG A 29 7.970 -2.259 4.458 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.030 -0.916 1.934 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.319 -1.185 2.203 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.537 0.052 4.435 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.198 0.423 4.019 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.725 2.299 3.323 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.429 1.543 1.907 1.00 0.00 H new ATOM 0 HE ARG A 29 5.840 0.279 2.558 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.982 1.043 -0.136 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.897 2.343 -0.641 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.677 2.794 2.650 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.554 3.364 0.982 1.00 0.00 H new ATOM 482 N LYS A 30 9.317 -4.381 2.648 1.00 0.00 N ATOM 483 CA LYS A 30 9.178 -5.669 1.945 1.00 0.00 C ATOM 484 C LYS A 30 8.518 -6.685 2.852 1.00 0.00 C ATOM 485 O LYS A 30 7.852 -7.556 2.330 1.00 0.00 O ATOM 486 CB LYS A 30 10.574 -6.182 1.506 1.00 0.00 C ATOM 487 CG LYS A 30 11.593 -6.329 2.680 1.00 0.00 C ATOM 488 CD LYS A 30 11.521 -7.635 3.452 1.00 0.00 C ATOM 489 CE LYS A 30 11.909 -8.839 2.578 1.00 0.00 C ATOM 490 NZ LYS A 30 11.638 -10.077 3.360 1.00 0.00 N ATOM 0 H LYS A 30 10.259 -4.194 2.990 1.00 0.00 H new ATOM 0 HA LYS A 30 8.556 -5.526 1.061 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.457 -7.149 1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.985 -5.497 0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.601 -6.220 2.279 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.437 -5.506 3.378 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.185 -7.584 4.315 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.510 -7.775 3.835 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.335 -8.839 1.652 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.962 -8.786 2.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.016 -10.900 2.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.097 -10.007 4.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.612 -10.190 3.487 1.00 0.00 H new ATOM 504 N THR A 31 8.694 -6.583 4.154 1.00 0.00 N ATOM 505 CA THR A 31 8.009 -7.639 4.997 1.00 0.00 C ATOM 506 C THR A 31 7.971 -7.209 6.437 1.00 0.00 C ATOM 507 O THR A 31 6.966 -7.085 7.105 1.00 0.00 O ATOM 508 CB THR A 31 8.754 -9.007 4.982 1.00 0.00 C ATOM 509 OG1 THR A 31 8.983 -9.458 3.657 1.00 0.00 O ATOM 510 CG2 THR A 31 7.959 -10.147 5.606 1.00 0.00 C ATOM 0 H THR A 31 9.238 -5.874 4.646 1.00 0.00 H new ATOM 0 HA THR A 31 7.014 -7.754 4.566 1.00 0.00 H new ATOM 0 HB THR A 31 9.666 -8.802 5.542 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.310 -9.072 3.059 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.543 -11.066 5.559 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.739 -9.910 6.647 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.026 -10.281 5.060 1.00 0.00 H new ATOM 518 N CYS A 32 9.176 -6.962 6.859 1.00 0.00 N ATOM 519 CA CYS A 32 9.376 -6.533 8.276 1.00 0.00 C ATOM 520 C CYS A 32 8.624 -5.259 8.487 1.00 0.00 C ATOM 521 O CYS A 32 8.147 -4.928 9.555 1.00 0.00 O ATOM 522 CB CYS A 32 10.817 -6.297 8.493 1.00 0.00 C ATOM 523 SG CYS A 32 11.577 -7.338 9.766 1.00 0.00 S ATOM 0 H CYS A 32 10.024 -7.036 6.297 1.00 0.00 H new ATOM 0 HA CYS A 32 9.020 -7.295 8.970 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.342 -6.458 7.552 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.962 -5.251 8.765 1.00 0.00 H new ATOM 528 N GLY A 33 8.610 -4.622 7.360 1.00 0.00 N ATOM 529 CA GLY A 33 7.967 -3.342 7.208 1.00 0.00 C ATOM 530 C GLY A 33 6.534 -3.374 6.792 1.00 0.00 C ATOM 531 O GLY A 33 5.723 -2.715 7.413 1.00 0.00 O ATOM 0 H GLY A 33 9.046 -4.973 6.507 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.038 -2.808 8.155 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.525 -2.762 6.473 1.00 0.00 H new ATOM 535 N THR A 34 6.247 -4.143 5.777 1.00 0.00 N ATOM 536 CA THR A 34 4.812 -4.149 5.356 1.00 0.00 C ATOM 537 C THR A 34 4.261 -5.340 4.540 1.00 0.00 C ATOM 538 O THR A 34 3.408 -5.131 3.701 1.00 0.00 O ATOM 539 CB THR A 34 4.593 -2.801 4.568 1.00 0.00 C ATOM 540 OG1 THR A 34 5.740 -1.963 4.704 1.00 0.00 O ATOM 541 CG2 THR A 34 3.515 -1.942 5.247 1.00 0.00 C ATOM 0 H THR A 34 6.892 -4.731 5.250 1.00 0.00 H new ATOM 0 HA THR A 34 4.239 -4.258 6.277 1.00 0.00 H new ATOM 0 HB THR A 34 4.355 -3.089 3.544 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.596 -1.129 4.210 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.380 -1.017 4.686 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.574 -2.492 5.272 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.825 -1.707 6.265 1.00 0.00 H new ATOM 549 N CYS A 35 4.713 -6.539 4.788 1.00 0.00 N ATOM 550 CA CYS A 35 4.241 -7.747 4.045 1.00 0.00 C ATOM 551 C CYS A 35 4.723 -9.006 4.798 1.00 0.00 C ATOM 552 O CYS A 35 5.186 -8.826 5.913 1.00 0.00 O ATOM 553 CB CYS A 35 4.817 -7.725 2.599 1.00 0.00 C ATOM 554 SG CYS A 35 3.796 -7.193 1.195 1.00 0.00 S ATOM 555 OXT CYS A 35 4.611 -10.080 4.235 1.00 0.00 O ATOM 0 H CYS A 35 5.415 -6.739 5.500 1.00 0.00 H new ATOM 0 HA CYS A 35 3.153 -7.755 3.984 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.697 -7.082 2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.163 -8.735 2.378 1.00 0.00 H new TER 560 CYS A 35