USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 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 8 THR OG1 : rot 69:sc= 1.05 USER MOD Set 1.2: A 32 GLN : amide:sc= 1.81 K(o=2.9,f=1.1) USER MOD Single : A 1 CYS N :NH3+ 155:sc= 0.583 (180deg=-0.748) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.573 USER MOD Single : A 5 ASN : amide:sc= -1.46 K(o=-1.5,f=-0.88) USER MOD Single : A 6 ASN : amide:sc= 0.317 K(o=0.32,f=-0.36) USER MOD Single : A 7 ASN : amide:sc= 0.661 K(o=0.66,f=-9.9!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -2.54! C(o=-2.5!,f=-2.1!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -55:sc= 1.09 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0264 USER MOD Single : A 34 HIS : no HD1:sc= -0.232 X(o=-0.23,f=-0.036) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.206 -1.959 -3.587 1.00 0.00 N ATOM 2 CA CYS A 1 5.171 -2.144 -5.038 1.00 0.00 C ATOM 3 C CYS A 1 5.529 -0.827 -5.785 1.00 0.00 C ATOM 4 O CYS A 1 5.994 0.139 -5.189 1.00 0.00 O ATOM 5 CB CYS A 1 3.791 -2.683 -5.495 1.00 0.00 C ATOM 6 SG CYS A 1 3.165 -4.294 -4.937 1.00 0.00 S ATOM 0 H1 CYS A 1 4.586 -2.660 -3.133 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.180 -2.084 -3.244 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.877 -1.001 -3.351 1.00 0.00 H new ATOM 0 HA CYS A 1 5.926 -2.887 -5.295 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.049 -1.938 -5.206 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.807 -2.710 -6.585 1.00 0.00 H new ATOM 12 N THR A 2 5.110 -0.744 -7.054 1.00 0.00 N ATOM 13 CA THR A 2 5.400 0.153 -8.180 1.00 0.00 C ATOM 14 C THR A 2 5.472 1.649 -7.825 1.00 0.00 C ATOM 15 O THR A 2 6.245 2.054 -6.963 1.00 0.00 O ATOM 16 CB THR A 2 4.170 -0.110 -9.115 1.00 0.00 C ATOM 17 OG1 THR A 2 4.252 0.612 -10.327 1.00 0.00 O ATOM 18 CG2 THR A 2 2.799 0.216 -8.443 1.00 0.00 C ATOM 0 H THR A 2 4.432 -1.439 -7.367 1.00 0.00 H new ATOM 0 HA THR A 2 6.384 -0.050 -8.602 1.00 0.00 H new ATOM 0 HB THR A 2 4.213 -1.180 -9.319 1.00 0.00 H new ATOM 0 HG1 THR A 2 3.466 0.416 -10.878 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.991 0.011 -9.146 1.00 0.00 H new ATOM 0 HG22 THR A 2 2.673 -0.403 -7.555 1.00 0.00 H new ATOM 0 HG23 THR A 2 2.774 1.268 -8.158 1.00 0.00 H new ATOM 26 N ARG A 3 4.793 2.511 -8.566 1.00 0.00 N ATOM 27 CA ARG A 3 4.575 3.902 -8.244 1.00 0.00 C ATOM 28 C ARG A 3 3.141 3.987 -7.678 1.00 0.00 C ATOM 29 O ARG A 3 2.203 4.297 -8.412 1.00 0.00 O ATOM 30 CB ARG A 3 4.839 4.715 -9.526 1.00 0.00 C ATOM 31 CG ARG A 3 5.013 6.214 -9.258 1.00 0.00 C ATOM 32 CD ARG A 3 3.742 6.787 -8.627 1.00 0.00 C ATOM 33 NE ARG A 3 3.698 8.255 -8.631 1.00 0.00 N ATOM 34 CZ ARG A 3 2.699 9.008 -8.206 1.00 0.00 C ATOM 35 NH1 ARG A 3 1.699 8.485 -7.530 1.00 0.00 N ATOM 36 NH2 ARG A 3 2.723 10.296 -8.477 1.00 0.00 N ATOM 0 H ARG A 3 4.361 2.241 -9.449 1.00 0.00 H new ATOM 0 HA ARG A 3 5.241 4.319 -7.489 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.735 4.332 -10.015 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.011 4.569 -10.219 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.863 6.376 -8.595 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.232 6.735 -10.190 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.874 6.404 -9.164 1.00 0.00 H new ATOM 0 HD3 ARG A 3 3.664 6.432 -7.600 1.00 0.00 H new ATOM 0 HE ARG A 3 4.517 8.740 -8.997 1.00 0.00 H new ATOM 0 HH11 ARG A 3 1.688 7.485 -7.327 1.00 0.00 H new ATOM 0 HH12 ARG A 3 0.935 9.079 -7.208 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.501 10.692 -9.004 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.963 10.898 -8.160 1.00 0.00 H new ATOM 50 N PRO A 4 2.932 3.661 -6.386 1.00 0.00 N ATOM 51 CA PRO A 4 1.641 3.831 -5.748 1.00 0.00 C ATOM 52 C PRO A 4 1.513 5.291 -5.266 1.00 0.00 C ATOM 53 O PRO A 4 1.546 6.233 -6.061 1.00 0.00 O ATOM 54 CB PRO A 4 1.637 2.751 -4.649 1.00 0.00 C ATOM 55 CG PRO A 4 3.085 2.797 -4.156 1.00 0.00 C ATOM 56 CD PRO A 4 3.838 2.963 -5.476 1.00 0.00 C ATOM 0 HA PRO A 4 0.767 3.692 -6.384 1.00 0.00 H new ATOM 0 HB2 PRO A 4 0.927 2.980 -3.854 1.00 0.00 H new ATOM 0 HB3 PRO A 4 1.370 1.770 -5.042 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.262 3.628 -3.473 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.371 1.886 -3.630 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.756 3.533 -5.330 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.126 1.994 -5.883 1.00 0.00 H new ATOM 64 N ASN A 5 1.351 5.481 -3.953 1.00 0.00 N ATOM 65 CA ASN A 5 0.975 6.718 -3.286 1.00 0.00 C ATOM 66 C ASN A 5 1.410 6.750 -1.801 1.00 0.00 C ATOM 67 O ASN A 5 1.089 7.698 -1.083 1.00 0.00 O ATOM 68 CB ASN A 5 -0.574 6.818 -3.307 1.00 0.00 C ATOM 69 CG ASN A 5 -1.299 6.147 -4.484 1.00 0.00 C ATOM 70 OD1 ASN A 5 -1.825 6.812 -5.364 1.00 0.00 O ATOM 71 ND2 ASN A 5 -1.343 4.815 -4.528 1.00 0.00 N ATOM 0 H ASN A 5 1.490 4.719 -3.289 1.00 0.00 H new ATOM 0 HA ASN A 5 1.466 7.539 -3.809 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.954 6.384 -2.382 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.846 7.874 -3.299 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.818 4.346 -5.299 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.902 4.266 -3.790 1.00 0.00 H new ATOM 78 N ASN A 6 2.155 5.729 -1.362 1.00 0.00 N ATOM 79 CA ASN A 6 2.389 5.357 0.030 1.00 0.00 C ATOM 80 C ASN A 6 3.788 4.737 0.261 1.00 0.00 C ATOM 81 O ASN A 6 4.207 3.872 -0.507 1.00 0.00 O ATOM 82 CB ASN A 6 1.247 4.348 0.333 1.00 0.00 C ATOM 83 CG ASN A 6 0.984 3.324 -0.788 1.00 0.00 C ATOM 84 OD1 ASN A 6 -0.047 3.347 -1.445 1.00 0.00 O ATOM 85 ND2 ASN A 6 1.942 2.472 -1.112 1.00 0.00 N ATOM 0 H ASN A 6 2.637 5.106 -2.010 1.00 0.00 H new ATOM 0 HA ASN A 6 2.380 6.222 0.693 1.00 0.00 H new ATOM 0 HB2 ASN A 6 1.489 3.810 1.250 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.329 4.904 0.522 1.00 0.00 H new ATOM 0 HD21 ASN A 6 1.817 1.841 -1.904 1.00 0.00 H new ATOM 0 HD22 ASN A 6 2.806 2.445 -0.570 1.00 0.00 H new ATOM 92 N ASN A 7 4.546 5.188 1.273 1.00 0.00 N ATOM 93 CA ASN A 7 5.914 4.732 1.589 1.00 0.00 C ATOM 94 C ASN A 7 6.977 5.152 0.551 1.00 0.00 C ATOM 95 O ASN A 7 8.119 5.410 0.925 1.00 0.00 O ATOM 96 CB ASN A 7 5.951 3.231 1.979 1.00 0.00 C ATOM 97 CG ASN A 7 6.201 3.037 3.476 1.00 0.00 C ATOM 98 OD1 ASN A 7 7.056 2.258 3.898 1.00 0.00 O ATOM 99 ND2 ASN A 7 5.491 3.769 4.317 1.00 0.00 N ATOM 0 H ASN A 7 4.214 5.905 1.918 1.00 0.00 H new ATOM 0 HA ASN A 7 6.216 5.277 2.484 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.006 2.761 1.705 1.00 0.00 H new ATOM 0 HB3 ASN A 7 6.734 2.728 1.412 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.650 3.690 5.321 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.784 4.413 3.962 1.00 0.00 H new ATOM 106 N THR A 8 6.597 5.337 -0.719 1.00 0.00 N ATOM 107 CA THR A 8 7.416 5.988 -1.756 1.00 0.00 C ATOM 108 C THR A 8 7.495 7.509 -1.488 1.00 0.00 C ATOM 109 O THR A 8 6.881 8.352 -2.141 1.00 0.00 O ATOM 110 CB THR A 8 6.888 5.602 -3.148 1.00 0.00 C ATOM 111 OG1 THR A 8 7.819 5.945 -4.154 1.00 0.00 O ATOM 112 CG2 THR A 8 5.506 6.148 -3.535 1.00 0.00 C ATOM 0 H THR A 8 5.688 5.031 -1.066 1.00 0.00 H new ATOM 0 HA THR A 8 8.447 5.635 -1.722 1.00 0.00 H new ATOM 0 HB THR A 8 6.758 4.522 -3.073 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.606 5.365 -4.083 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.247 5.806 -4.537 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.761 5.789 -2.825 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.527 7.238 -3.518 1.00 0.00 H new ATOM 120 N ARG A 9 8.124 7.862 -0.369 1.00 0.00 N ATOM 121 CA ARG A 9 8.240 9.188 0.229 1.00 0.00 C ATOM 122 C ARG A 9 9.665 9.784 0.121 1.00 0.00 C ATOM 123 O ARG A 9 10.629 9.119 -0.260 1.00 0.00 O ATOM 124 CB ARG A 9 7.743 9.057 1.680 1.00 0.00 C ATOM 125 CG ARG A 9 6.305 8.518 1.775 1.00 0.00 C ATOM 126 CD ARG A 9 5.228 9.418 1.159 1.00 0.00 C ATOM 127 NE ARG A 9 4.999 9.216 -0.294 1.00 0.00 N ATOM 128 CZ ARG A 9 3.847 9.294 -0.935 1.00 0.00 C ATOM 129 NH1 ARG A 9 2.746 9.635 -0.313 1.00 0.00 N ATOM 130 NH2 ARG A 9 3.788 9.031 -2.218 1.00 0.00 N ATOM 0 H ARG A 9 8.609 7.162 0.192 1.00 0.00 H new ATOM 0 HA ARG A 9 7.629 9.906 -0.317 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.411 8.393 2.229 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.793 10.032 2.165 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.266 7.545 1.286 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.063 8.356 2.826 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.289 9.249 1.687 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.505 10.459 1.327 1.00 0.00 H new ATOM 0 HE ARG A 9 5.819 8.993 -0.858 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.768 9.846 0.685 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.866 9.689 -0.826 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.633 8.765 -2.724 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.897 9.092 -2.711 1.00 0.00 H new ATOM 144 N LYS A 10 9.767 11.080 0.433 1.00 0.00 N ATOM 145 CA LYS A 10 10.940 11.936 0.205 1.00 0.00 C ATOM 146 C LYS A 10 11.920 12.012 1.403 1.00 0.00 C ATOM 147 O LYS A 10 11.854 12.945 2.200 1.00 0.00 O ATOM 148 CB LYS A 10 10.465 13.347 -0.204 1.00 0.00 C ATOM 149 CG LYS A 10 9.749 13.389 -1.566 1.00 0.00 C ATOM 150 CD LYS A 10 9.164 14.783 -1.873 1.00 0.00 C ATOM 151 CE LYS A 10 10.246 15.874 -1.981 1.00 0.00 C ATOM 152 NZ LYS A 10 9.669 17.185 -2.359 1.00 0.00 N ATOM 0 H LYS A 10 8.998 11.587 0.872 1.00 0.00 H new ATOM 0 HA LYS A 10 11.514 11.475 -0.599 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.791 13.730 0.562 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.325 14.015 -0.235 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.450 13.110 -2.352 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.948 12.650 -1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.604 14.739 -2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.457 15.056 -1.090 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.765 15.967 -1.027 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.989 15.577 -2.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.428 17.893 -2.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.195 17.103 -3.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.978 17.481 -1.640 1.00 0.00 H new ATOM 166 N SER A 11 12.889 11.090 1.457 1.00 0.00 N ATOM 167 CA SER A 11 14.050 11.108 2.368 1.00 0.00 C ATOM 168 C SER A 11 15.360 10.931 1.580 1.00 0.00 C ATOM 169 O SER A 11 16.203 10.089 1.879 1.00 0.00 O ATOM 170 CB SER A 11 13.883 10.068 3.491 1.00 0.00 C ATOM 171 OG SER A 11 12.727 10.339 4.268 1.00 0.00 O ATOM 0 H SER A 11 12.890 10.275 0.843 1.00 0.00 H new ATOM 0 HA SER A 11 14.103 12.082 2.854 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.809 9.070 3.059 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.765 10.074 4.131 1.00 0.00 H new ATOM 0 HG SER A 11 12.641 9.664 4.973 1.00 0.00 H new ATOM 177 N ILE A 12 15.512 11.785 0.564 1.00 0.00 N ATOM 178 CA ILE A 12 16.530 11.739 -0.492 1.00 0.00 C ATOM 179 C ILE A 12 17.881 12.403 -0.139 1.00 0.00 C ATOM 180 O ILE A 12 18.930 12.083 -0.706 1.00 0.00 O ATOM 181 CB ILE A 12 15.889 12.301 -1.774 1.00 0.00 C ATOM 182 CG1 ILE A 12 14.693 11.436 -2.239 1.00 0.00 C ATOM 183 CG2 ILE A 12 16.901 12.498 -2.907 1.00 0.00 C ATOM 184 CD1 ILE A 12 13.905 12.028 -3.416 1.00 0.00 C ATOM 0 H ILE A 12 14.885 12.581 0.449 1.00 0.00 H new ATOM 0 HA ILE A 12 16.827 10.700 -0.637 1.00 0.00 H new ATOM 0 HB ILE A 12 15.511 13.290 -1.516 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.061 10.450 -2.523 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.014 11.293 -1.398 1.00 0.00 H new ATOM 0 HG21 ILE A 12 16.392 12.896 -3.785 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.673 13.197 -2.587 1.00 0.00 H new ATOM 0 HG23 ILE A 12 17.359 11.541 -3.156 1.00 0.00 H new ATOM 0 HD11 ILE A 12 13.085 11.359 -3.678 1.00 0.00 H new ATOM 0 HD12 ILE A 12 13.503 13.001 -3.132 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.566 12.145 -4.275 1.00 0.00 H new ATOM 196 N HIS A 13 17.835 13.353 0.791 1.00 0.00 N ATOM 197 CA HIS A 13 18.858 14.299 1.189 1.00 0.00 C ATOM 198 C HIS A 13 20.195 13.676 1.643 1.00 0.00 C ATOM 199 O HIS A 13 21.059 13.368 0.825 1.00 0.00 O ATOM 200 CB HIS A 13 18.179 15.230 2.218 1.00 0.00 C ATOM 201 CG HIS A 13 17.607 14.631 3.496 1.00 0.00 C ATOM 202 ND1 HIS A 13 17.569 15.347 4.684 1.00 0.00 N ATOM 203 CD2 HIS A 13 17.111 13.386 3.821 1.00 0.00 C ATOM 204 CE1 HIS A 13 17.088 14.531 5.636 1.00 0.00 C ATOM 205 NE2 HIS A 13 16.797 13.317 5.172 1.00 0.00 N ATOM 0 H HIS A 13 16.986 13.488 1.340 1.00 0.00 H new ATOM 0 HA HIS A 13 19.208 14.869 0.328 1.00 0.00 H new ATOM 0 HB2 HIS A 13 18.908 15.986 2.508 1.00 0.00 H new ATOM 0 HB3 HIS A 13 17.368 15.748 1.707 1.00 0.00 H new ATOM 0 HD2 HIS A 13 16.984 12.574 3.120 1.00 0.00 H new ATOM 0 HE1 HIS A 13 16.952 14.827 6.666 1.00 0.00 H new ATOM 0 HE2 HIS A 13 16.428 12.520 5.690 1.00 0.00 H new ATOM 214 N ILE A 14 20.360 13.527 2.958 1.00 0.00 N ATOM 215 CA ILE A 14 21.570 13.120 3.688 1.00 0.00 C ATOM 216 C ILE A 14 22.778 14.030 3.361 1.00 0.00 C ATOM 217 O ILE A 14 23.167 14.866 4.173 1.00 0.00 O ATOM 218 CB ILE A 14 21.890 11.611 3.514 1.00 0.00 C ATOM 219 CG1 ILE A 14 20.690 10.668 3.759 1.00 0.00 C ATOM 220 CG2 ILE A 14 23.004 11.219 4.502 1.00 0.00 C ATOM 221 CD1 ILE A 14 19.728 10.586 2.568 1.00 0.00 C ATOM 0 H ILE A 14 19.586 13.702 3.598 1.00 0.00 H new ATOM 0 HA ILE A 14 21.358 13.259 4.748 1.00 0.00 H new ATOM 0 HB ILE A 14 22.186 11.488 2.472 1.00 0.00 H new ATOM 0 HG12 ILE A 14 21.063 9.669 3.985 1.00 0.00 H new ATOM 0 HG13 ILE A 14 20.142 11.010 4.637 1.00 0.00 H new ATOM 0 HG21 ILE A 14 23.236 10.160 4.387 1.00 0.00 H new ATOM 0 HG22 ILE A 14 23.897 11.810 4.297 1.00 0.00 H new ATOM 0 HG23 ILE A 14 22.669 11.409 5.522 1.00 0.00 H new ATOM 0 HD11 ILE A 14 18.909 9.907 2.808 1.00 0.00 H new ATOM 0 HD12 ILE A 14 19.327 11.577 2.355 1.00 0.00 H new ATOM 0 HD13 ILE A 14 20.262 10.215 1.693 1.00 0.00 H new ATOM 233 N GLY A 15 23.353 13.871 2.162 1.00 0.00 N ATOM 234 CA GLY A 15 24.375 14.713 1.547 1.00 0.00 C ATOM 235 C GLY A 15 25.681 13.937 1.334 1.00 0.00 C ATOM 236 O GLY A 15 25.834 13.288 0.298 1.00 0.00 O ATOM 0 H GLY A 15 23.094 13.092 1.556 1.00 0.00 H new ATOM 0 HA2 GLY A 15 24.012 15.089 0.590 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.564 15.580 2.179 1.00 0.00 H new ATOM 240 N PRO A 16 26.614 13.958 2.305 1.00 0.00 N ATOM 241 CA PRO A 16 27.848 13.180 2.239 1.00 0.00 C ATOM 242 C PRO A 16 27.589 11.671 2.308 1.00 0.00 C ATOM 243 O PRO A 16 27.958 10.904 1.422 1.00 0.00 O ATOM 244 CB PRO A 16 28.708 13.699 3.394 1.00 0.00 C ATOM 245 CG PRO A 16 27.708 14.251 4.411 1.00 0.00 C ATOM 246 CD PRO A 16 26.555 14.742 3.534 1.00 0.00 C ATOM 0 HA PRO A 16 28.359 13.307 1.285 1.00 0.00 H new ATOM 0 HB2 PRO A 16 29.312 12.901 3.826 1.00 0.00 H new ATOM 0 HB3 PRO A 16 29.397 14.473 3.057 1.00 0.00 H new ATOM 0 HG2 PRO A 16 27.382 13.483 5.113 1.00 0.00 H new ATOM 0 HG3 PRO A 16 28.138 15.060 5.001 1.00 0.00 H new ATOM 0 HD2 PRO A 16 25.598 14.605 4.037 1.00 0.00 H new ATOM 0 HD3 PRO A 16 26.654 15.806 3.321 1.00 0.00 H new ATOM 254 N GLY A 17 26.882 11.259 3.353 1.00 0.00 N ATOM 255 CA GLY A 17 26.500 9.875 3.652 1.00 0.00 C ATOM 256 C GLY A 17 25.423 9.288 2.725 1.00 0.00 C ATOM 257 O GLY A 17 24.582 8.491 3.142 1.00 0.00 O ATOM 0 H GLY A 17 26.539 11.913 4.056 1.00 0.00 H new ATOM 0 HA2 GLY A 17 27.389 9.247 3.595 1.00 0.00 H new ATOM 0 HA3 GLY A 17 26.140 9.826 4.680 1.00 0.00 H new ATOM 261 N ARG A 18 25.434 9.674 1.445 1.00 0.00 N ATOM 262 CA ARG A 18 24.360 9.380 0.498 1.00 0.00 C ATOM 263 C ARG A 18 24.061 7.873 0.393 1.00 0.00 C ATOM 264 O ARG A 18 22.902 7.472 0.354 1.00 0.00 O ATOM 265 CB ARG A 18 24.660 10.027 -0.868 1.00 0.00 C ATOM 266 CG ARG A 18 23.366 10.352 -1.638 1.00 0.00 C ATOM 267 CD ARG A 18 22.689 11.613 -1.070 1.00 0.00 C ATOM 268 NE ARG A 18 21.456 11.978 -1.799 1.00 0.00 N ATOM 269 CZ ARG A 18 21.356 12.442 -3.032 1.00 0.00 C ATOM 270 NH1 ARG A 18 22.445 12.681 -3.723 1.00 0.00 N ATOM 271 NH2 ARG A 18 20.171 12.673 -3.556 1.00 0.00 N ATOM 0 H ARG A 18 26.201 10.207 1.035 1.00 0.00 H new ATOM 0 HA ARG A 18 23.442 9.826 0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 18 25.235 10.941 -0.720 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.278 9.354 -1.462 1.00 0.00 H new ATOM 0 HG2 ARG A 18 23.594 10.501 -2.693 1.00 0.00 H new ATOM 0 HG3 ARG A 18 22.680 9.507 -1.577 1.00 0.00 H new ATOM 0 HD2 ARG A 18 22.450 11.449 -0.019 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.390 12.446 -1.111 1.00 0.00 H new ATOM 0 HE ARG A 18 20.580 11.858 -1.291 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.361 12.509 -3.308 1.00 0.00 H new ATOM 0 HH12 ARG A 18 22.376 13.039 -4.676 1.00 0.00 H new ATOM 0 HH21 ARG A 18 19.328 12.494 -3.010 1.00 0.00 H new ATOM 0 HH22 ARG A 18 20.095 13.031 -4.508 1.00 0.00 H new ATOM 285 N ALA A 19 25.095 7.022 0.465 1.00 0.00 N ATOM 286 CA ALA A 19 24.946 5.569 0.341 1.00 0.00 C ATOM 287 C ALA A 19 24.300 4.871 1.551 1.00 0.00 C ATOM 288 O ALA A 19 24.019 3.677 1.468 1.00 0.00 O ATOM 289 CB ALA A 19 26.295 4.932 0.003 1.00 0.00 C ATOM 0 H ALA A 19 26.058 7.325 0.611 1.00 0.00 H new ATOM 0 HA ALA A 19 24.239 5.417 -0.474 1.00 0.00 H new ATOM 0 HB1 ALA A 19 26.175 3.852 -0.087 1.00 0.00 H new ATOM 0 HB2 ALA A 19 26.662 5.336 -0.940 1.00 0.00 H new ATOM 0 HB3 ALA A 19 27.010 5.153 0.795 1.00 0.00 H new ATOM 295 N PHE A 20 24.021 5.591 2.648 1.00 0.00 N ATOM 296 CA PHE A 20 23.171 5.082 3.724 1.00 0.00 C ATOM 297 C PHE A 20 21.732 5.607 3.568 1.00 0.00 C ATOM 298 O PHE A 20 20.891 5.171 4.345 1.00 0.00 O ATOM 299 CB PHE A 20 23.763 5.310 5.135 1.00 0.00 C ATOM 300 CG PHE A 20 24.806 6.396 5.343 1.00 0.00 C ATOM 301 CD1 PHE A 20 26.129 6.166 4.900 1.00 0.00 C ATOM 302 CD2 PHE A 20 24.543 7.460 6.236 1.00 0.00 C ATOM 303 CE1 PHE A 20 27.185 6.975 5.365 1.00 0.00 C ATOM 304 CE2 PHE A 20 25.602 8.257 6.718 1.00 0.00 C ATOM 305 CZ PHE A 20 26.922 8.009 6.287 1.00 0.00 C ATOM 0 H PHE A 20 24.377 6.533 2.810 1.00 0.00 H new ATOM 0 HA PHE A 20 23.133 3.997 3.627 1.00 0.00 H new ATOM 0 HB2 PHE A 20 22.932 5.522 5.807 1.00 0.00 H new ATOM 0 HB3 PHE A 20 24.203 4.368 5.461 1.00 0.00 H new ATOM 0 HD1 PHE A 20 26.331 5.367 4.202 1.00 0.00 H new ATOM 0 HD2 PHE A 20 23.530 7.663 6.550 1.00 0.00 H new ATOM 0 HE1 PHE A 20 28.193 6.804 5.016 1.00 0.00 H new ATOM 0 HE2 PHE A 20 25.403 9.056 7.416 1.00 0.00 H new ATOM 0 HZ PHE A 20 27.734 8.613 6.664 1.00 0.00 H new ATOM 315 N TYR A 21 21.459 6.504 2.594 1.00 0.00 N ATOM 316 CA TYR A 21 20.192 7.027 2.045 1.00 0.00 C ATOM 317 C TYR A 21 18.942 7.142 2.941 1.00 0.00 C ATOM 318 O TYR A 21 17.864 7.451 2.444 1.00 0.00 O ATOM 319 CB TYR A 21 19.846 6.183 0.792 1.00 0.00 C ATOM 320 CG TYR A 21 19.859 6.957 -0.502 1.00 0.00 C ATOM 321 CD1 TYR A 21 19.040 8.102 -0.650 1.00 0.00 C ATOM 322 CD2 TYR A 21 20.789 6.633 -1.518 1.00 0.00 C ATOM 323 CE1 TYR A 21 19.194 8.942 -1.772 1.00 0.00 C ATOM 324 CE2 TYR A 21 20.947 7.483 -2.634 1.00 0.00 C ATOM 325 CZ TYR A 21 20.167 8.648 -2.744 1.00 0.00 C ATOM 326 OH TYR A 21 20.344 9.491 -3.796 1.00 0.00 O ATOM 0 H TYR A 21 22.241 6.940 2.105 1.00 0.00 H new ATOM 0 HA TYR A 21 20.416 8.078 1.861 1.00 0.00 H new ATOM 0 HB2 TYR A 21 20.556 5.359 0.716 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.859 5.741 0.927 1.00 0.00 H new ATOM 0 HD1 TYR A 21 18.296 8.333 0.098 1.00 0.00 H new ATOM 0 HD2 TYR A 21 21.380 5.732 -1.439 1.00 0.00 H new ATOM 0 HE1 TYR A 21 18.564 9.812 -1.885 1.00 0.00 H new ATOM 0 HE2 TYR A 21 21.666 7.239 -3.402 1.00 0.00 H new ATOM 0 HH TYR A 21 21.054 9.146 -4.376 1.00 0.00 H new ATOM 336 N THR A 22 19.083 6.969 4.248 1.00 0.00 N ATOM 337 CA THR A 22 17.999 6.708 5.200 1.00 0.00 C ATOM 338 C THR A 22 17.338 5.361 4.868 1.00 0.00 C ATOM 339 O THR A 22 16.787 5.165 3.785 1.00 0.00 O ATOM 340 CB THR A 22 16.936 7.812 5.355 1.00 0.00 C ATOM 341 OG1 THR A 22 15.994 7.853 4.310 1.00 0.00 O ATOM 342 CG2 THR A 22 17.536 9.204 5.518 1.00 0.00 C ATOM 0 H THR A 22 19.997 7.008 4.700 1.00 0.00 H new ATOM 0 HA THR A 22 18.485 6.685 6.175 1.00 0.00 H new ATOM 0 HB THR A 22 16.419 7.531 6.273 1.00 0.00 H new ATOM 0 HG1 THR A 22 16.461 7.932 3.452 1.00 0.00 H new ATOM 0 HG21 THR A 22 16.735 9.936 5.622 1.00 0.00 H new ATOM 0 HG22 THR A 22 18.166 9.227 6.407 1.00 0.00 H new ATOM 0 HG23 THR A 22 18.137 9.446 4.641 1.00 0.00 H new ATOM 350 N THR A 23 17.301 4.451 5.842 1.00 0.00 N ATOM 351 CA THR A 23 16.771 3.082 5.707 1.00 0.00 C ATOM 352 C THR A 23 15.371 3.120 5.098 1.00 0.00 C ATOM 353 O THR A 23 15.144 2.584 4.018 1.00 0.00 O ATOM 354 CB THR A 23 16.718 2.393 7.078 1.00 0.00 C ATOM 355 OG1 THR A 23 16.242 3.282 8.072 1.00 0.00 O ATOM 356 CG2 THR A 23 18.122 1.890 7.430 1.00 0.00 C ATOM 0 H THR A 23 17.649 4.647 6.780 1.00 0.00 H new ATOM 0 HA THR A 23 17.433 2.517 5.051 1.00 0.00 H new ATOM 0 HB THR A 23 16.027 1.551 7.034 1.00 0.00 H new ATOM 0 HG1 THR A 23 16.215 2.822 8.937 1.00 0.00 H new ATOM 0 HG21 THR A 23 18.099 1.398 8.402 1.00 0.00 H new ATOM 0 HG22 THR A 23 18.455 1.181 6.672 1.00 0.00 H new ATOM 0 HG23 THR A 23 18.812 2.733 7.466 1.00 0.00 H new ATOM 364 N GLY A 24 14.463 3.841 5.752 1.00 0.00 N ATOM 365 CA GLY A 24 13.148 4.216 5.220 1.00 0.00 C ATOM 366 C GLY A 24 13.102 4.480 3.693 1.00 0.00 C ATOM 367 O GLY A 24 12.164 4.033 3.035 1.00 0.00 O ATOM 0 H GLY A 24 14.624 4.193 6.696 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.439 3.423 5.456 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.807 5.113 5.738 1.00 0.00 H new ATOM 371 N GLU A 25 14.111 5.155 3.104 1.00 0.00 N ATOM 372 CA GLU A 25 14.176 5.384 1.650 1.00 0.00 C ATOM 373 C GLU A 25 14.586 4.124 0.886 1.00 0.00 C ATOM 374 O GLU A 25 13.836 3.604 0.069 1.00 0.00 O ATOM 375 CB GLU A 25 15.175 6.500 1.311 1.00 0.00 C ATOM 376 CG GLU A 25 14.991 7.081 -0.107 1.00 0.00 C ATOM 377 CD GLU A 25 13.701 7.876 -0.302 1.00 0.00 C ATOM 378 OE1 GLU A 25 13.722 9.097 -0.228 1.00 0.00 O ATOM 379 OE2 GLU A 25 12.570 7.184 -0.570 1.00 0.00 O ATOM 0 H GLU A 25 14.896 5.553 3.620 1.00 0.00 H new ATOM 0 HA GLU A 25 13.171 5.674 1.344 1.00 0.00 H new ATOM 0 HB2 GLU A 25 15.072 7.303 2.040 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.189 6.111 1.407 1.00 0.00 H new ATOM 0 HG2 GLU A 25 15.839 7.727 -0.334 1.00 0.00 H new ATOM 0 HG3 GLU A 25 15.011 6.263 -0.827 1.00 0.00 H new ATOM 387 N ILE A 26 15.804 3.647 1.154 1.00 0.00 N ATOM 388 CA ILE A 26 16.454 2.508 0.497 1.00 0.00 C ATOM 389 C ILE A 26 15.573 1.239 0.566 1.00 0.00 C ATOM 390 O ILE A 26 15.339 0.554 -0.428 1.00 0.00 O ATOM 391 CB ILE A 26 17.878 2.266 1.085 1.00 0.00 C ATOM 392 CG1 ILE A 26 18.218 3.090 2.335 1.00 0.00 C ATOM 393 CG2 ILE A 26 18.966 2.503 0.036 1.00 0.00 C ATOM 394 CD1 ILE A 26 19.553 2.791 3.013 1.00 0.00 C ATOM 0 H ILE A 26 16.395 4.066 1.872 1.00 0.00 H new ATOM 0 HA ILE A 26 16.575 2.750 -0.559 1.00 0.00 H new ATOM 0 HB ILE A 26 17.854 1.220 1.392 1.00 0.00 H new ATOM 0 HG12 ILE A 26 18.205 4.145 2.061 1.00 0.00 H new ATOM 0 HG13 ILE A 26 17.424 2.941 3.067 1.00 0.00 H new ATOM 0 HG21 ILE A 26 19.945 2.325 0.481 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.819 1.821 -0.801 1.00 0.00 H new ATOM 0 HG23 ILE A 26 18.910 3.532 -0.320 1.00 0.00 H new ATOM 0 HD11 ILE A 26 19.673 3.439 3.881 1.00 0.00 H new ATOM 0 HD12 ILE A 26 19.574 1.749 3.332 1.00 0.00 H new ATOM 0 HD13 ILE A 26 20.366 2.972 2.310 1.00 0.00 H new ATOM 406 N ILE A 27 15.034 0.968 1.755 1.00 0.00 N ATOM 407 CA ILE A 27 14.089 -0.113 2.065 1.00 0.00 C ATOM 408 C ILE A 27 12.702 0.228 1.498 1.00 0.00 C ATOM 409 O ILE A 27 11.956 -0.670 1.109 1.00 0.00 O ATOM 410 CB ILE A 27 14.086 -0.427 3.576 1.00 0.00 C ATOM 411 CG1 ILE A 27 15.343 -1.197 4.036 1.00 0.00 C ATOM 412 CG2 ILE A 27 12.868 -1.239 4.039 1.00 0.00 C ATOM 413 CD1 ILE A 27 16.666 -0.574 3.588 1.00 0.00 C ATOM 0 H ILE A 27 15.256 1.528 2.578 1.00 0.00 H new ATOM 0 HA ILE A 27 14.408 -1.034 1.578 1.00 0.00 H new ATOM 0 HB ILE A 27 14.059 0.563 4.032 1.00 0.00 H new ATOM 0 HG12 ILE A 27 15.336 -1.262 5.124 1.00 0.00 H new ATOM 0 HG13 ILE A 27 15.289 -2.217 3.655 1.00 0.00 H new ATOM 0 HG21 ILE A 27 12.938 -1.420 5.112 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.956 -0.682 3.823 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.844 -2.192 3.511 1.00 0.00 H new ATOM 0 HD11 ILE A 27 17.495 -1.179 3.954 1.00 0.00 H new ATOM 0 HD12 ILE A 27 16.699 -0.534 2.499 1.00 0.00 H new ATOM 0 HD13 ILE A 27 16.748 0.436 3.991 1.00 0.00 H new ATOM 425 N GLY A 28 12.302 1.506 1.446 1.00 0.00 N ATOM 426 CA GLY A 28 11.134 1.936 0.670 1.00 0.00 C ATOM 427 C GLY A 28 11.264 1.421 -0.769 1.00 0.00 C ATOM 428 O GLY A 28 10.469 0.589 -1.200 1.00 0.00 O ATOM 0 H GLY A 28 12.776 2.264 1.937 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.220 1.553 1.124 1.00 0.00 H new ATOM 0 HA3 GLY A 28 11.061 3.024 0.674 1.00 0.00 H new ATOM 432 N ASP A 29 12.362 1.807 -1.428 1.00 0.00 N ATOM 433 CA ASP A 29 12.758 1.460 -2.789 1.00 0.00 C ATOM 434 C ASP A 29 12.778 -0.046 -3.033 1.00 0.00 C ATOM 435 O ASP A 29 12.107 -0.549 -3.933 1.00 0.00 O ATOM 436 CB ASP A 29 14.138 2.090 -3.081 1.00 0.00 C ATOM 437 CG ASP A 29 14.310 2.479 -4.545 1.00 0.00 C ATOM 438 OD1 ASP A 29 14.435 3.654 -4.864 1.00 0.00 O ATOM 439 OD2 ASP A 29 14.318 1.469 -5.444 1.00 0.00 O ATOM 0 H ASP A 29 13.048 2.418 -0.985 1.00 0.00 H new ATOM 0 HA ASP A 29 12.012 1.861 -3.475 1.00 0.00 H new ATOM 0 HB2 ASP A 29 14.269 2.974 -2.457 1.00 0.00 H new ATOM 0 HB3 ASP A 29 14.921 1.385 -2.802 1.00 0.00 H new ATOM 445 N ILE A 30 13.518 -0.766 -2.190 1.00 0.00 N ATOM 446 CA ILE A 30 13.525 -2.225 -2.223 1.00 0.00 C ATOM 447 C ILE A 30 12.107 -2.803 -2.102 1.00 0.00 C ATOM 448 O ILE A 30 11.718 -3.627 -2.926 1.00 0.00 O ATOM 449 CB ILE A 30 14.496 -2.728 -1.136 1.00 0.00 C ATOM 450 CG1 ILE A 30 15.973 -2.475 -1.512 1.00 0.00 C ATOM 451 CG2 ILE A 30 14.284 -4.188 -0.699 1.00 0.00 C ATOM 452 CD1 ILE A 30 16.498 -3.339 -2.665 1.00 0.00 C ATOM 0 H ILE A 30 14.121 -0.360 -1.475 1.00 0.00 H new ATOM 0 HA ILE A 30 13.882 -2.581 -3.189 1.00 0.00 H new ATOM 0 HB ILE A 30 14.248 -2.125 -0.263 1.00 0.00 H new ATOM 0 HG12 ILE A 30 16.091 -1.425 -1.780 1.00 0.00 H new ATOM 0 HG13 ILE A 30 16.593 -2.651 -0.633 1.00 0.00 H new ATOM 0 HG21 ILE A 30 15.014 -4.448 0.067 1.00 0.00 H new ATOM 0 HG22 ILE A 30 13.278 -4.305 -0.296 1.00 0.00 H new ATOM 0 HG23 ILE A 30 14.410 -4.847 -1.558 1.00 0.00 H new ATOM 0 HD11 ILE A 30 17.542 -3.092 -2.858 1.00 0.00 H new ATOM 0 HD12 ILE A 30 16.418 -4.392 -2.396 1.00 0.00 H new ATOM 0 HD13 ILE A 30 15.908 -3.147 -3.561 1.00 0.00 H new ATOM 464 N ARG A 31 11.285 -2.343 -1.150 1.00 0.00 N ATOM 465 CA ARG A 31 9.907 -2.815 -1.039 1.00 0.00 C ATOM 466 C ARG A 31 9.110 -2.529 -2.326 1.00 0.00 C ATOM 467 O ARG A 31 8.474 -3.450 -2.838 1.00 0.00 O ATOM 468 CB ARG A 31 9.274 -2.319 0.264 1.00 0.00 C ATOM 469 CG ARG A 31 10.004 -3.009 1.438 1.00 0.00 C ATOM 470 CD ARG A 31 9.672 -2.415 2.803 1.00 0.00 C ATOM 471 NE ARG A 31 9.813 -0.954 2.789 1.00 0.00 N ATOM 472 CZ ARG A 31 9.069 -0.021 3.359 1.00 0.00 C ATOM 473 NH1 ARG A 31 7.906 -0.296 3.897 1.00 0.00 N ATOM 474 NH2 ARG A 31 9.474 1.228 3.371 1.00 0.00 N ATOM 0 H ARG A 31 11.552 -1.649 -0.452 1.00 0.00 H new ATOM 0 HA ARG A 31 9.891 -3.902 -0.960 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.363 -1.236 0.343 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.210 -2.554 0.285 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.747 -4.068 1.441 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.080 -2.942 1.275 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.653 -2.683 3.082 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.332 -2.840 3.559 1.00 0.00 H new ATOM 0 HE ARG A 31 10.609 -0.604 2.256 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.551 -1.252 3.884 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.356 0.446 4.329 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.364 1.480 2.940 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.899 1.946 3.811 1.00 0.00 H new ATOM 488 N GLN A 32 9.237 -1.327 -2.925 1.00 0.00 N ATOM 489 CA GLN A 32 8.723 -1.062 -4.284 1.00 0.00 C ATOM 490 C GLN A 32 9.044 -2.123 -5.355 1.00 0.00 C ATOM 491 O GLN A 32 8.320 -2.225 -6.345 1.00 0.00 O ATOM 492 CB GLN A 32 8.967 0.375 -4.815 1.00 0.00 C ATOM 493 CG GLN A 32 8.981 1.470 -3.740 1.00 0.00 C ATOM 494 CD GLN A 32 8.835 2.909 -4.233 1.00 0.00 C ATOM 495 OE1 GLN A 32 9.515 3.814 -3.763 1.00 0.00 O ATOM 496 NE2 GLN A 32 7.910 3.204 -5.128 1.00 0.00 N ATOM 0 H GLN A 32 9.691 -0.525 -2.489 1.00 0.00 H new ATOM 0 HA GLN A 32 7.651 -1.150 -4.108 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.920 0.394 -5.344 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.193 0.613 -5.545 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.175 1.267 -3.035 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.916 1.392 -3.185 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.335 2.464 -5.530 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.771 4.172 -5.417 1.00 0.00 H new ATOM 505 N ALA A 33 10.080 -2.942 -5.136 1.00 0.00 N ATOM 506 CA ALA A 33 10.466 -4.052 -6.004 1.00 0.00 C ATOM 507 C ALA A 33 10.623 -5.424 -5.321 1.00 0.00 C ATOM 508 O ALA A 33 11.267 -6.324 -5.857 1.00 0.00 O ATOM 509 CB ALA A 33 11.731 -3.630 -6.702 1.00 0.00 C ATOM 0 H ALA A 33 10.689 -2.844 -4.324 1.00 0.00 H new ATOM 0 HA ALA A 33 9.645 -4.233 -6.698 1.00 0.00 H new ATOM 0 HB1 ALA A 33 12.064 -4.428 -7.366 1.00 0.00 H new ATOM 0 HB2 ALA A 33 11.542 -2.728 -7.284 1.00 0.00 H new ATOM 0 HB3 ALA A 33 12.505 -3.428 -5.962 1.00 0.00 H new ATOM 515 N HIS A 34 9.992 -5.590 -4.161 1.00 0.00 N ATOM 516 CA HIS A 34 9.993 -6.821 -3.355 1.00 0.00 C ATOM 517 C HIS A 34 8.656 -7.116 -2.643 1.00 0.00 C ATOM 518 O HIS A 34 8.450 -8.198 -2.099 1.00 0.00 O ATOM 519 CB HIS A 34 11.214 -6.855 -2.414 1.00 0.00 C ATOM 520 CG HIS A 34 12.519 -7.112 -3.137 1.00 0.00 C ATOM 521 ND1 HIS A 34 12.938 -8.395 -3.459 1.00 0.00 N ATOM 522 CD2 HIS A 34 13.474 -6.283 -3.683 1.00 0.00 C ATOM 523 CE1 HIS A 34 14.094 -8.287 -4.134 1.00 0.00 C ATOM 524 NE2 HIS A 34 14.486 -7.023 -4.286 1.00 0.00 N ATOM 0 H HIS A 34 9.442 -4.844 -3.735 1.00 0.00 H new ATOM 0 HA HIS A 34 10.093 -7.652 -4.053 1.00 0.00 H new ATOM 0 HB2 HIS A 34 11.282 -5.905 -1.883 1.00 0.00 H new ATOM 0 HB3 HIS A 34 11.064 -7.630 -1.663 1.00 0.00 H new ATOM 0 HD2 HIS A 34 13.442 -5.204 -3.648 1.00 0.00 H new ATOM 0 HE1 HIS A 34 14.647 -9.134 -4.513 1.00 0.00 H new ATOM 0 HE2 HIS A 34 15.332 -6.678 -4.739 1.00 0.00 H new ATOM 533 N CYS A 35 7.717 -6.177 -2.752 1.00 0.00 N ATOM 534 CA CYS A 35 6.309 -6.198 -2.422 1.00 0.00 C ATOM 535 C CYS A 35 5.614 -7.564 -2.632 1.00 0.00 C ATOM 536 O CYS A 35 4.960 -8.073 -1.728 1.00 0.00 O ATOM 537 CB CYS A 35 5.732 -5.138 -3.373 1.00 0.00 C ATOM 538 SG CYS A 35 3.988 -4.764 -3.041 1.00 0.00 S ATOM 539 OXT CYS A 35 5.747 -8.157 -3.843 1.00 0.00 O ATOM 0 H CYS A 35 7.972 -5.263 -3.126 1.00 0.00 H new ATOM 0 HA CYS A 35 6.148 -6.005 -1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.317 -4.223 -3.286 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.834 -5.486 -4.401 1.00 0.00 H new