USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 142 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 7 SER OG : rot -125:sc= 1.26 USER MOD Set 1.2: A 14 ASN : amide:sc= -3.41! C(o=-2.2!,f=-12!) USER MOD Single : A 1 CYS N :NH3+ 143:sc= 0.0204 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 2 CYS SG : rot 180:sc= -4.63! USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 CYS SG : rot -38:sc= -6.58! USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= -0.0267 (180deg=-0.374) USER MOD Single : A 27 CYS SG : rot 48:sc= 0.209 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 13.867 -7.843 3.194 1.00 0.00 N ATOM 2 CA CYS A 1 14.611 -6.704 2.585 1.00 0.00 C ATOM 3 C CYS A 1 14.331 -6.654 1.087 1.00 0.00 C ATOM 4 O CYS A 1 14.259 -7.691 0.425 1.00 0.00 O ATOM 5 CB CYS A 1 16.111 -6.886 2.827 1.00 0.00 C ATOM 6 SG CYS A 1 16.962 -5.321 2.506 1.00 0.00 S ATOM 0 H1 CYS A 1 14.447 -8.277 3.940 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.977 -7.496 3.605 1.00 0.00 H new ATOM 0 H3 CYS A 1 13.658 -8.552 2.462 1.00 0.00 H new ATOM 0 HA CYS A 1 14.284 -5.770 3.042 1.00 0.00 H new ATOM 0 HB2 CYS A 1 16.289 -7.206 3.853 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.504 -7.667 2.176 1.00 0.00 H new ATOM 0 HG CYS A 1 18.237 -5.470 2.713 1.00 0.00 H new ATOM 13 N CYS A 2 14.179 -5.445 0.557 1.00 0.00 N ATOM 14 CA CYS A 2 13.913 -5.272 -0.865 1.00 0.00 C ATOM 15 C CYS A 2 15.214 -5.069 -1.633 1.00 0.00 C ATOM 16 O CYS A 2 15.428 -5.675 -2.684 1.00 0.00 O ATOM 17 CB CYS A 2 12.992 -4.069 -1.082 1.00 0.00 C ATOM 18 SG CYS A 2 13.987 -2.607 -1.468 1.00 0.00 S ATOM 0 H CYS A 2 14.235 -4.576 1.088 1.00 0.00 H new ATOM 0 HA CYS A 2 13.424 -6.173 -1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.296 -4.273 -1.895 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.394 -3.889 -0.188 1.00 0.00 H new ATOM 0 HG CYS A 2 13.204 -1.586 -1.654 1.00 0.00 H new ATOM 23 N ILE A 3 16.080 -4.214 -1.102 1.00 0.00 N ATOM 24 CA ILE A 3 17.360 -3.938 -1.745 1.00 0.00 C ATOM 25 C ILE A 3 18.503 -4.544 -0.939 1.00 0.00 C ATOM 26 O ILE A 3 19.675 -4.344 -1.260 1.00 0.00 O ATOM 27 CB ILE A 3 17.561 -2.426 -1.882 1.00 0.00 C ATOM 28 CG1 ILE A 3 18.450 -2.141 -3.095 1.00 0.00 C ATOM 29 CG2 ILE A 3 18.230 -1.876 -0.618 1.00 0.00 C ATOM 30 CD1 ILE A 3 17.615 -2.244 -4.372 1.00 0.00 C ATOM 0 H ILE A 3 15.921 -3.703 -0.234 1.00 0.00 H new ATOM 0 HA ILE A 3 17.356 -4.389 -2.737 1.00 0.00 H new ATOM 0 HB ILE A 3 16.593 -1.943 -2.015 1.00 0.00 H new ATOM 0 HG12 ILE A 3 18.888 -1.146 -3.013 1.00 0.00 H new ATOM 0 HG13 ILE A 3 19.276 -2.851 -3.129 1.00 0.00 H new ATOM 0 HG21 ILE A 3 18.371 -0.800 -0.720 1.00 0.00 H new ATOM 0 HG22 ILE A 3 17.597 -2.079 0.246 1.00 0.00 H new ATOM 0 HG23 ILE A 3 19.198 -2.357 -0.480 1.00 0.00 H new ATOM 0 HD11 ILE A 3 18.247 -2.041 -5.237 1.00 0.00 H new ATOM 0 HD12 ILE A 3 17.198 -3.248 -4.454 1.00 0.00 H new ATOM 0 HD13 ILE A 3 16.804 -1.516 -4.336 1.00 0.00 H new ATOM 54 N GLY A 5 20.379 -3.829 1.165 1.00 0.00 N ATOM 55 CA GLY A 5 21.557 -2.971 1.137 1.00 0.00 C ATOM 56 C GLY A 5 21.811 -2.347 2.505 1.00 0.00 C ATOM 57 O GLY A 5 21.856 -3.046 3.518 1.00 0.00 O ATOM 0 HA2 GLY A 5 22.427 -3.552 0.831 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.421 -2.185 0.394 1.00 0.00 H new ATOM 61 N GLU A 6 21.973 -1.027 2.529 1.00 0.00 N ATOM 62 CA GLU A 6 22.219 -0.321 3.778 1.00 0.00 C ATOM 63 C GLU A 6 20.998 0.501 4.165 1.00 0.00 C ATOM 64 O GLU A 6 20.907 1.020 5.276 1.00 0.00 O ATOM 65 CB GLU A 6 23.432 0.599 3.624 1.00 0.00 C ATOM 66 CG GLU A 6 23.695 1.332 4.941 1.00 0.00 C ATOM 67 CD GLU A 6 24.167 0.343 5.999 1.00 0.00 C ATOM 68 OE1 GLU A 6 24.399 -0.805 5.649 1.00 0.00 O ATOM 69 OE2 GLU A 6 24.290 0.743 7.145 1.00 0.00 O1- ATOM 0 H GLU A 6 21.938 -0.430 1.703 1.00 0.00 H new ATOM 0 HA GLU A 6 22.418 -1.052 4.562 1.00 0.00 H new ATOM 0 HB2 GLU A 6 24.308 0.016 3.340 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.255 1.319 2.825 1.00 0.00 H new ATOM 0 HG2 GLU A 6 24.448 2.106 4.792 1.00 0.00 H new ATOM 0 HG3 GLU A 6 22.786 1.832 5.277 1.00 0.00 H new ATOM 76 N SER A 7 20.057 0.611 3.234 1.00 0.00 N ATOM 77 CA SER A 7 18.842 1.372 3.482 1.00 0.00 C ATOM 78 C SER A 7 17.807 0.512 4.202 1.00 0.00 C ATOM 79 O SER A 7 17.937 -0.710 4.268 1.00 0.00 O ATOM 80 CB SER A 7 18.260 1.874 2.161 1.00 0.00 C ATOM 81 OG SER A 7 19.322 2.239 1.289 1.00 0.00 O ATOM 0 H SER A 7 20.112 0.186 2.308 1.00 0.00 H new ATOM 0 HA SER A 7 19.093 2.223 4.114 1.00 0.00 H new ATOM 0 HB2 SER A 7 17.647 1.098 1.702 1.00 0.00 H new ATOM 0 HB3 SER A 7 17.609 2.730 2.339 1.00 0.00 H new ATOM 0 HG SER A 7 19.200 3.166 0.995 1.00 0.00 H new ATOM 87 N PRO A 8 16.792 1.132 4.737 1.00 0.00 N ATOM 88 CA PRO A 8 15.706 0.419 5.472 1.00 0.00 C ATOM 89 C PRO A 8 15.090 -0.700 4.638 1.00 0.00 C ATOM 90 O PRO A 8 14.758 -1.766 5.157 1.00 0.00 O ATOM 91 CB PRO A 8 14.673 1.513 5.755 1.00 0.00 C ATOM 92 CG PRO A 8 15.430 2.799 5.698 1.00 0.00 C ATOM 93 CD PRO A 8 16.568 2.584 4.704 1.00 0.00 C ATOM 0 HA PRO A 8 16.077 -0.066 6.375 1.00 0.00 H new ATOM 0 HB2 PRO A 8 13.871 1.496 5.017 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.210 1.373 6.732 1.00 0.00 H new ATOM 0 HG2 PRO A 8 14.784 3.616 5.378 1.00 0.00 H new ATOM 0 HG3 PRO A 8 15.818 3.065 6.681 1.00 0.00 H new ATOM 0 HD2 PRO A 8 16.296 2.924 3.705 1.00 0.00 H new ATOM 0 HD3 PRO A 8 17.463 3.134 4.995 1.00 0.00 H new ATOM 101 N GLY A 9 14.938 -0.448 3.341 1.00 0.00 N ATOM 102 CA GLY A 9 14.358 -1.440 2.441 1.00 0.00 C ATOM 103 C GLY A 9 14.173 -0.859 1.045 1.00 0.00 C ATOM 104 O GLY A 9 15.132 -0.408 0.419 1.00 0.00 O ATOM 0 H GLY A 9 15.206 0.428 2.892 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.005 -2.316 2.393 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.397 -1.774 2.831 1.00 0.00 H new ATOM 117 N ALA A 11 13.623 1.864 -0.531 1.00 0.00 N ATOM 118 CA ALA A 11 14.565 2.932 -0.834 1.00 0.00 C ATOM 119 C ALA A 11 15.094 2.794 -2.254 1.00 0.00 C ATOM 120 O ALA A 11 16.292 2.608 -2.472 1.00 0.00 O ATOM 121 CB ALA A 11 15.728 2.891 0.153 1.00 0.00 C ATOM 0 HA ALA A 11 14.046 3.886 -0.746 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.430 3.692 -0.078 1.00 0.00 H new ATOM 0 HB2 ALA A 11 15.350 3.021 1.167 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.236 1.930 0.076 1.00 0.00 H new ATOM 127 N PRO A 12 14.218 2.881 -3.212 1.00 0.00 N ATOM 128 CA PRO A 12 14.583 2.763 -4.651 1.00 0.00 C ATOM 129 C PRO A 12 15.704 3.725 -5.042 1.00 0.00 C ATOM 130 O PRO A 12 16.841 3.307 -5.244 1.00 0.00 O ATOM 131 CB PRO A 12 13.288 3.098 -5.400 1.00 0.00 C ATOM 132 CG PRO A 12 12.178 2.963 -4.405 1.00 0.00 C ATOM 133 CD PRO A 12 12.782 3.103 -3.013 1.00 0.00 C ATOM 0 HA PRO A 12 14.964 1.770 -4.889 1.00 0.00 H new ATOM 0 HB2 PRO A 12 13.325 4.109 -5.806 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.140 2.421 -6.242 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.420 3.729 -4.572 1.00 0.00 H new ATOM 0 HG3 PRO A 12 11.684 1.997 -4.512 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.587 4.090 -2.593 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.360 2.374 -2.322 1.00 0.00 H new ATOM 153 N ASN A 14 17.136 5.517 -3.267 1.00 0.00 N ATOM 154 CA ASN A 14 17.940 5.689 -2.068 1.00 0.00 C ATOM 155 C ASN A 14 18.979 4.577 -1.951 1.00 0.00 C ATOM 156 O ASN A 14 19.645 4.447 -0.925 1.00 0.00 O ATOM 157 CB ASN A 14 17.032 5.682 -0.842 1.00 0.00 C ATOM 158 CG ASN A 14 17.868 5.577 0.429 1.00 0.00 C ATOM 159 OD1 ASN A 14 18.218 4.476 0.854 1.00 0.00 O ATOM 160 ND2 ASN A 14 18.213 6.665 1.063 1.00 0.00 N ATOM 0 HA ASN A 14 18.464 6.643 -2.130 1.00 0.00 H new ATOM 0 HB2 ASN A 14 16.433 6.592 -0.818 1.00 0.00 H new ATOM 0 HB3 ASN A 14 16.337 4.844 -0.900 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.774 6.604 1.913 1.00 0.00 H new ATOM 0 HD22 ASN A 14 17.922 7.576 0.709 1.00 0.00 H new ATOM 167 N ASP A 15 19.110 3.776 -3.006 1.00 0.00 N ATOM 168 CA ASP A 15 20.070 2.677 -2.999 1.00 0.00 C ATOM 169 C ASP A 15 20.464 2.273 -4.418 1.00 0.00 C ATOM 170 O ASP A 15 21.453 2.766 -4.961 1.00 0.00 O ATOM 171 CB ASP A 15 19.475 1.470 -2.269 1.00 0.00 C ATOM 172 CG ASP A 15 20.472 0.315 -2.268 1.00 0.00 C ATOM 173 OD1 ASP A 15 21.482 0.430 -2.944 1.00 0.00 O ATOM 174 OD2 ASP A 15 20.216 -0.662 -1.583 1.00 0.00 O1- ATOM 0 H ASP A 15 18.570 3.866 -3.867 1.00 0.00 H new ATOM 0 HA ASP A 15 20.966 3.018 -2.480 1.00 0.00 H new ATOM 0 HB2 ASP A 15 19.222 1.743 -1.245 1.00 0.00 H new ATOM 0 HB3 ASP A 15 18.549 1.161 -2.755 1.00 0.00 H new ATOM 179 N TYR A 16 19.692 1.365 -5.008 1.00 0.00 N ATOM 180 CA TYR A 16 19.979 0.890 -6.358 1.00 0.00 C ATOM 181 C TYR A 16 19.747 1.992 -7.389 1.00 0.00 C ATOM 182 O TYR A 16 18.700 2.636 -7.400 1.00 0.00 O ATOM 183 CB TYR A 16 19.080 -0.303 -6.689 1.00 0.00 C ATOM 184 CG TYR A 16 19.616 -1.020 -7.905 1.00 0.00 C ATOM 185 CD1 TYR A 16 20.380 -2.182 -7.749 1.00 0.00 C ATOM 186 CD2 TYR A 16 19.351 -0.524 -9.188 1.00 0.00 C ATOM 187 CE1 TYR A 16 20.879 -2.851 -8.871 1.00 0.00 C ATOM 188 CE2 TYR A 16 19.850 -1.194 -10.313 1.00 0.00 C ATOM 189 CZ TYR A 16 20.613 -2.357 -10.155 1.00 0.00 C ATOM 190 OH TYR A 16 21.103 -3.017 -11.262 1.00 0.00 O ATOM 0 H TYR A 16 18.868 0.946 -4.576 1.00 0.00 H new ATOM 0 HA TYR A 16 21.026 0.591 -6.395 1.00 0.00 H new ATOM 0 HB2 TYR A 16 19.038 -0.986 -5.841 1.00 0.00 H new ATOM 0 HB3 TYR A 16 18.061 0.037 -6.875 1.00 0.00 H new ATOM 0 HD1 TYR A 16 20.585 -2.563 -6.759 1.00 0.00 H new ATOM 0 HD2 TYR A 16 18.763 0.374 -9.310 1.00 0.00 H new ATOM 0 HE1 TYR A 16 21.469 -3.747 -8.748 1.00 0.00 H new ATOM 0 HE2 TYR A 16 19.646 -0.813 -11.303 1.00 0.00 H new ATOM 0 HH TYR A 16 20.827 -2.543 -12.074 1.00 0.00 H new ATOM 200 N LYS A 17 20.730 2.188 -8.262 1.00 0.00 N ATOM 201 CA LYS A 17 20.629 3.201 -9.305 1.00 0.00 C ATOM 202 C LYS A 17 20.666 4.606 -8.716 1.00 0.00 C ATOM 203 O LYS A 17 20.411 5.588 -9.413 1.00 0.00 O ATOM 204 CB LYS A 17 19.331 3.009 -10.089 1.00 0.00 C ATOM 205 CG LYS A 17 19.638 3.029 -11.584 1.00 0.00 C ATOM 206 CD LYS A 17 18.372 2.681 -12.371 1.00 0.00 C ATOM 207 CE LYS A 17 18.027 1.205 -12.156 1.00 0.00 C ATOM 208 NZ LYS A 17 16.923 0.813 -13.078 1.00 0.00 N1+ ATOM 0 H LYS A 17 21.603 1.660 -8.268 1.00 0.00 H new ATOM 0 HA LYS A 17 21.484 3.086 -9.972 1.00 0.00 H new ATOM 0 HB2 LYS A 17 18.863 2.063 -9.815 1.00 0.00 H new ATOM 0 HB3 LYS A 17 18.622 3.799 -9.841 1.00 0.00 H new ATOM 0 HG2 LYS A 17 20.002 4.013 -11.878 1.00 0.00 H new ATOM 0 HG3 LYS A 17 20.429 2.315 -11.813 1.00 0.00 H new ATOM 0 HD2 LYS A 17 17.544 3.310 -12.045 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.524 2.879 -13.432 1.00 0.00 H new ATOM 0 HE2 LYS A 17 18.905 0.585 -12.338 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.728 1.037 -11.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 16.688 -0.190 -12.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 16.084 1.397 -12.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.225 0.958 -14.063 1.00 0.00 H new ATOM 222 N CYS A 18 20.988 4.696 -7.433 1.00 0.00 N ATOM 223 CA CYS A 18 21.062 5.989 -6.766 1.00 0.00 C ATOM 224 C CYS A 18 22.234 6.016 -5.794 1.00 0.00 C ATOM 225 O CYS A 18 22.710 7.082 -5.405 1.00 0.00 O ATOM 226 CB CYS A 18 19.764 6.265 -6.007 1.00 0.00 C ATOM 227 SG CYS A 18 18.731 4.782 -6.029 1.00 0.00 S ATOM 0 H CYS A 18 21.201 3.896 -6.837 1.00 0.00 H new ATOM 0 HA CYS A 18 21.208 6.760 -7.523 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.985 6.553 -4.979 1.00 0.00 H new ATOM 0 HB3 CYS A 18 19.232 7.099 -6.465 1.00 0.00 H new ATOM 0 HG CYS A 18 18.829 4.202 -7.189 1.00 0.00 H new ATOM 244 N LYS A 20 23.975 6.609 -2.954 1.00 0.00 N ATOM 245 CA LYS A 20 23.689 7.368 -1.744 1.00 0.00 C ATOM 246 C LYS A 20 23.560 6.429 -0.546 1.00 0.00 C ATOM 247 O LYS A 20 22.870 6.738 0.425 1.00 0.00 O ATOM 248 CB LYS A 20 22.388 8.154 -1.918 1.00 0.00 C ATOM 249 CG LYS A 20 22.578 9.579 -1.397 1.00 0.00 C ATOM 250 CD LYS A 20 21.334 10.410 -1.715 1.00 0.00 C ATOM 251 CE LYS A 20 21.482 11.807 -1.108 1.00 0.00 C ATOM 252 NZ LYS A 20 22.631 12.508 -1.749 1.00 0.00 N1+ ATOM 0 HA LYS A 20 24.511 8.061 -1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 20 22.102 8.175 -2.970 1.00 0.00 H new ATOM 0 HB3 LYS A 20 21.579 7.663 -1.377 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.753 9.564 -0.321 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.457 10.031 -1.856 1.00 0.00 H new ATOM 0 HD2 LYS A 20 21.199 10.484 -2.794 1.00 0.00 H new ATOM 0 HD3 LYS A 20 20.446 9.921 -1.316 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.565 12.378 -1.256 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.642 11.733 -0.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 22.563 13.529 -1.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 23.523 12.142 -1.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 22.610 12.343 -2.776 1.00 0.00 H new ATOM 266 N GLY A 21 24.223 5.277 -0.625 1.00 0.00 N ATOM 267 CA GLY A 21 24.171 4.299 0.455 1.00 0.00 C ATOM 268 C GLY A 21 25.575 3.903 0.902 1.00 0.00 C ATOM 269 O GLY A 21 26.535 4.019 0.141 1.00 0.00 O ATOM 0 H GLY A 21 24.798 5.001 -1.421 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.620 4.713 1.299 1.00 0.00 H new ATOM 0 HA3 GLY A 21 23.628 3.414 0.123 1.00 0.00 H new ATOM 273 N ARG A 22 25.689 3.435 2.141 1.00 0.00 N ATOM 274 CA ARG A 22 26.980 3.026 2.678 1.00 0.00 C ATOM 275 C ARG A 22 27.561 1.873 1.867 1.00 0.00 C ATOM 276 O ARG A 22 28.751 1.857 1.555 1.00 0.00 O ATOM 277 CB ARG A 22 26.822 2.597 4.139 1.00 0.00 C ATOM 278 CG ARG A 22 28.195 2.258 4.725 1.00 0.00 C ATOM 279 CD ARG A 22 28.041 1.883 6.200 1.00 0.00 C ATOM 280 NE ARG A 22 27.266 0.655 6.333 1.00 0.00 N ATOM 281 CZ ARG A 22 26.905 0.196 7.527 1.00 0.00 C ATOM 282 NH1 ARG A 22 27.242 0.848 8.607 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 26.212 -0.906 7.620 1.00 0.00 N ATOM 0 H ARG A 22 24.907 3.330 2.788 1.00 0.00 H new ATOM 0 HA ARG A 22 27.662 3.874 2.618 1.00 0.00 H new ATOM 0 HB2 ARG A 22 26.357 3.397 4.715 1.00 0.00 H new ATOM 0 HB3 ARG A 22 26.163 1.731 4.205 1.00 0.00 H new ATOM 0 HG2 ARG A 22 28.644 1.432 4.174 1.00 0.00 H new ATOM 0 HG3 ARG A 22 28.866 3.111 4.624 1.00 0.00 H new ATOM 0 HD2 ARG A 22 29.024 1.752 6.653 1.00 0.00 H new ATOM 0 HD3 ARG A 22 27.548 2.692 6.738 1.00 0.00 H new ATOM 0 HE ARG A 22 26.996 0.139 5.495 1.00 0.00 H new ATOM 0 HH11 ARG A 22 27.783 1.710 8.535 1.00 0.00 H new ATOM 0 HH12 ARG A 22 26.965 0.495 9.523 1.00 0.00 H new ATOM 0 HH21 ARG A 22 25.948 -1.415 6.776 1.00 0.00 H new ATOM 0 HH22 ARG A 22 25.935 -1.258 8.536 1.00 0.00 H new ATOM 297 N GLY A 23 26.712 0.909 1.528 1.00 0.00 N ATOM 298 CA GLY A 23 27.153 -0.246 0.753 1.00 0.00 C ATOM 299 C GLY A 23 27.385 0.131 -0.709 1.00 0.00 C ATOM 300 O GLY A 23 26.503 0.685 -1.365 1.00 0.00 O ATOM 0 H GLY A 23 25.722 0.903 1.775 1.00 0.00 H new ATOM 0 HA2 GLY A 23 28.073 -0.645 1.180 1.00 0.00 H new ATOM 0 HA3 GLY A 23 26.405 -1.036 0.814 1.00 0.00 H new ATOM 304 N PRO A 24 28.553 -0.159 -1.222 1.00 0.00 N ATOM 305 CA PRO A 24 28.918 0.151 -2.634 1.00 0.00 C ATOM 306 C PRO A 24 28.237 -0.784 -3.629 1.00 0.00 C ATOM 307 O PRO A 24 27.853 -1.902 -3.287 1.00 0.00 O ATOM 308 CB PRO A 24 30.436 -0.023 -2.655 1.00 0.00 C ATOM 309 CG PRO A 24 30.726 -1.021 -1.585 1.00 0.00 C ATOM 310 CD PRO A 24 29.654 -0.825 -0.510 1.00 0.00 C ATOM 0 HA PRO A 24 28.596 1.148 -2.934 1.00 0.00 H new ATOM 0 HB2 PRO A 24 30.779 -0.376 -3.627 1.00 0.00 H new ATOM 0 HB3 PRO A 24 30.944 0.922 -2.462 1.00 0.00 H new ATOM 0 HG2 PRO A 24 30.697 -2.036 -1.982 1.00 0.00 H new ATOM 0 HG3 PRO A 24 31.723 -0.869 -1.172 1.00 0.00 H new ATOM 0 HD2 PRO A 24 29.336 -1.777 -0.085 1.00 0.00 H new ATOM 0 HD3 PRO A 24 30.023 -0.215 0.315 1.00 0.00 H new ATOM 318 N GLY A 25 28.093 -0.312 -4.862 1.00 0.00 N ATOM 319 CA GLY A 25 27.458 -1.107 -5.909 1.00 0.00 C ATOM 320 C GLY A 25 25.995 -0.707 -6.077 1.00 0.00 C ATOM 321 O GLY A 25 25.322 -0.364 -5.107 1.00 0.00 O ATOM 0 H GLY A 25 28.405 0.612 -5.161 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.989 -0.968 -6.851 1.00 0.00 H new ATOM 0 HA3 GLY A 25 27.524 -2.166 -5.659 1.00 0.00 H new ATOM 325 N GLY A 26 25.511 -0.752 -7.316 1.00 0.00 N ATOM 326 CA GLY A 26 24.126 -0.387 -7.594 1.00 0.00 C ATOM 327 C GLY A 26 23.884 1.081 -7.266 1.00 0.00 C ATOM 328 O GLY A 26 22.769 1.475 -6.928 1.00 0.00 O ATOM 0 H GLY A 26 26.051 -1.034 -8.134 1.00 0.00 H new ATOM 0 HA2 GLY A 26 23.898 -0.573 -8.644 1.00 0.00 H new ATOM 0 HA3 GLY A 26 23.454 -1.012 -7.006 1.00 0.00 H new ATOM 332 N CYS A 27 24.939 1.885 -7.355 1.00 0.00 N ATOM 333 CA CYS A 27 24.821 3.304 -7.051 1.00 0.00 C ATOM 334 C CYS A 27 24.754 4.136 -8.325 1.00 0.00 C ATOM 335 O CYS A 27 25.354 3.793 -9.343 1.00 0.00 O ATOM 336 CB CYS A 27 26.010 3.759 -6.202 1.00 0.00 C ATOM 337 SG CYS A 27 25.929 2.988 -4.561 1.00 0.00 S ATOM 0 H CYS A 27 25.873 1.582 -7.631 1.00 0.00 H new ATOM 0 HA CYS A 27 23.896 3.453 -6.494 1.00 0.00 H new ATOM 0 HB2 CYS A 27 26.944 3.489 -6.695 1.00 0.00 H new ATOM 0 HB3 CYS A 27 26.004 4.845 -6.104 1.00 0.00 H new ATOM 0 HG CYS A 27 25.699 1.715 -4.690 1.00 0.00 H new