USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=7 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 Single : A 1 CYS N :NH3+ -149:sc= 0.00618 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= -0.0827 USER MOD Single : A 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -164:sc= -4.15! USER MOD Single : A 14 ASN : amide:sc= -4.11! C(o=-4.1!,f=-7.6!) 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 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.342 -8.680 0.235 1.00 0.00 N ATOM 2 CA CYS A 1 14.900 -7.326 0.513 1.00 0.00 C ATOM 3 C CYS A 1 14.530 -6.382 -0.627 1.00 0.00 C ATOM 4 O CYS A 1 14.159 -6.821 -1.715 1.00 0.00 O ATOM 5 CB CYS A 1 16.425 -7.419 0.636 1.00 0.00 C ATOM 6 SG CYS A 1 17.199 -6.788 -0.879 1.00 0.00 S ATOM 0 H1 CYS A 1 14.114 -9.152 1.133 1.00 0.00 H new ATOM 0 H2 CYS A 1 13.479 -8.589 -0.338 1.00 0.00 H new ATOM 0 H3 CYS A 1 15.044 -9.245 -0.285 1.00 0.00 H new ATOM 0 HA CYS A 1 14.487 -6.943 1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 1 16.766 -6.844 1.497 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.724 -8.454 0.805 1.00 0.00 H new ATOM 0 HG CYS A 1 18.492 -6.866 -0.771 1.00 0.00 H new ATOM 13 N CYS A 2 14.651 -5.086 -0.373 1.00 0.00 N ATOM 14 CA CYS A 2 14.348 -4.091 -1.392 1.00 0.00 C ATOM 15 C CYS A 2 15.587 -3.820 -2.236 1.00 0.00 C ATOM 16 O CYS A 2 15.761 -4.402 -3.308 1.00 0.00 O ATOM 17 CB CYS A 2 13.873 -2.793 -0.737 1.00 0.00 C ATOM 18 SG CYS A 2 12.217 -2.382 -1.341 1.00 0.00 S ATOM 0 H CYS A 2 14.954 -4.702 0.522 1.00 0.00 H new ATOM 0 HA CYS A 2 13.554 -4.474 -2.033 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.859 -2.904 0.347 1.00 0.00 H new ATOM 0 HB3 CYS A 2 14.566 -1.983 -0.965 1.00 0.00 H new ATOM 0 HG CYS A 2 11.812 -1.280 -0.782 1.00 0.00 H new ATOM 23 N ILE A 3 16.455 -2.943 -1.739 1.00 0.00 N ATOM 24 CA ILE A 3 17.684 -2.614 -2.450 1.00 0.00 C ATOM 25 C ILE A 3 18.645 -3.799 -2.412 1.00 0.00 C ATOM 26 O ILE A 3 19.282 -4.131 -3.411 1.00 0.00 O ATOM 27 CB ILE A 3 18.356 -1.398 -1.805 1.00 0.00 C ATOM 28 CG1 ILE A 3 19.109 -1.843 -0.549 1.00 0.00 C ATOM 29 CG2 ILE A 3 17.293 -0.371 -1.412 1.00 0.00 C ATOM 30 CD1 ILE A 3 19.740 -0.624 0.127 1.00 0.00 C ATOM 0 H ILE A 3 16.331 -2.452 -0.854 1.00 0.00 H new ATOM 0 HA ILE A 3 17.434 -2.383 -3.486 1.00 0.00 H new ATOM 0 HB ILE A 3 19.051 -0.951 -2.516 1.00 0.00 H new ATOM 0 HG12 ILE A 3 18.427 -2.341 0.140 1.00 0.00 H new ATOM 0 HG13 ILE A 3 19.881 -2.566 -0.812 1.00 0.00 H new ATOM 0 HG21 ILE A 3 17.774 0.493 -0.953 1.00 0.00 H new ATOM 0 HG22 ILE A 3 16.748 -0.054 -2.301 1.00 0.00 H new ATOM 0 HG23 ILE A 3 16.599 -0.820 -0.701 1.00 0.00 H new ATOM 0 HD11 ILE A 3 20.276 -0.941 1.021 1.00 0.00 H new ATOM 0 HD12 ILE A 3 20.435 -0.145 -0.562 1.00 0.00 H new ATOM 0 HD13 ILE A 3 18.959 0.084 0.404 1.00 0.00 H new ATOM 54 N GLY A 5 20.753 -4.071 0.469 1.00 0.00 N ATOM 55 CA GLY A 5 21.871 -3.557 1.249 1.00 0.00 C ATOM 56 C GLY A 5 21.502 -3.470 2.726 1.00 0.00 C ATOM 57 O GLY A 5 20.749 -4.299 3.234 1.00 0.00 O ATOM 0 HA2 GLY A 5 22.738 -4.206 1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.155 -2.571 0.881 1.00 0.00 H new ATOM 61 N GLU A 6 22.035 -2.463 3.408 1.00 0.00 N ATOM 62 CA GLU A 6 21.751 -2.279 4.825 1.00 0.00 C ATOM 63 C GLU A 6 20.820 -1.090 5.032 1.00 0.00 C ATOM 64 O GLU A 6 20.544 -0.696 6.166 1.00 0.00 O ATOM 65 CB GLU A 6 23.054 -2.053 5.595 1.00 0.00 C ATOM 66 CG GLU A 6 23.652 -0.699 5.208 1.00 0.00 C ATOM 67 CD GLU A 6 24.980 -0.492 5.926 1.00 0.00 C ATOM 68 OE1 GLU A 6 25.950 -1.115 5.527 1.00 0.00 O ATOM 69 OE2 GLU A 6 25.009 0.286 6.866 1.00 0.00 O1- ATOM 0 H GLU A 6 22.662 -1.766 3.006 1.00 0.00 H new ATOM 0 HA GLU A 6 21.262 -3.178 5.199 1.00 0.00 H new ATOM 0 HB2 GLU A 6 22.864 -2.084 6.668 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.762 -2.851 5.373 1.00 0.00 H new ATOM 0 HG2 GLU A 6 23.801 -0.653 4.129 1.00 0.00 H new ATOM 0 HG3 GLU A 6 22.960 0.102 5.468 1.00 0.00 H new ATOM 76 N SER A 7 20.337 -0.522 3.931 1.00 0.00 N ATOM 77 CA SER A 7 19.437 0.623 4.008 1.00 0.00 C ATOM 78 C SER A 7 18.073 0.193 4.539 1.00 0.00 C ATOM 79 O SER A 7 17.839 -0.985 4.800 1.00 0.00 O ATOM 80 CB SER A 7 19.278 1.253 2.625 1.00 0.00 C ATOM 81 OG SER A 7 20.464 1.033 1.872 1.00 0.00 O ATOM 0 H SER A 7 20.551 -0.833 2.983 1.00 0.00 H new ATOM 0 HA SER A 7 19.864 1.357 4.692 1.00 0.00 H new ATOM 0 HB2 SER A 7 18.421 0.819 2.111 1.00 0.00 H new ATOM 0 HB3 SER A 7 19.086 2.322 2.719 1.00 0.00 H new ATOM 0 HG SER A 7 20.477 1.635 1.099 1.00 0.00 H new ATOM 87 N PRO A 8 17.177 1.130 4.703 1.00 0.00 N ATOM 88 CA PRO A 8 15.803 0.853 5.217 1.00 0.00 C ATOM 89 C PRO A 8 15.095 -0.228 4.404 1.00 0.00 C ATOM 90 O PRO A 8 14.374 -1.059 4.955 1.00 0.00 O ATOM 91 CB PRO A 8 15.081 2.197 5.076 1.00 0.00 C ATOM 92 CG PRO A 8 16.161 3.226 5.053 1.00 0.00 C ATOM 93 CD PRO A 8 17.379 2.557 4.420 1.00 0.00 C ATOM 0 HA PRO A 8 15.818 0.478 6.240 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.487 2.230 4.163 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.396 2.364 5.907 1.00 0.00 H new ATOM 0 HG2 PRO A 8 15.854 4.099 4.477 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.388 3.573 6.061 1.00 0.00 H new ATOM 0 HD2 PRO A 8 17.430 2.750 3.348 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.309 2.924 4.855 1.00 0.00 H new ATOM 101 N GLY A 9 15.305 -0.208 3.092 1.00 0.00 N ATOM 102 CA GLY A 9 14.681 -1.190 2.216 1.00 0.00 C ATOM 103 C GLY A 9 14.077 -0.522 0.988 1.00 0.00 C ATOM 104 O GLY A 9 14.798 -0.029 0.120 1.00 0.00 O ATOM 0 H GLY A 9 15.898 0.472 2.616 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.421 -1.928 1.906 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.905 -1.727 2.761 1.00 0.00 H new ATOM 117 N ALA A 11 13.592 1.899 -0.743 1.00 0.00 N ATOM 118 CA ALA A 11 13.999 3.287 -0.879 1.00 0.00 C ATOM 119 C ALA A 11 14.148 3.648 -2.350 1.00 0.00 C ATOM 120 O ALA A 11 15.260 3.822 -2.848 1.00 0.00 O ATOM 121 CB ALA A 11 15.324 3.522 -0.155 1.00 0.00 C ATOM 0 HA ALA A 11 13.232 3.919 -0.432 1.00 0.00 H new ATOM 0 HB1 ALA A 11 15.618 4.566 -0.264 1.00 0.00 H new ATOM 0 HB2 ALA A 11 15.207 3.287 0.903 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.093 2.881 -0.586 1.00 0.00 H new ATOM 127 N PRO A 12 13.050 3.768 -3.043 1.00 0.00 N ATOM 128 CA PRO A 12 13.055 4.124 -4.487 1.00 0.00 C ATOM 129 C PRO A 12 13.906 5.359 -4.740 1.00 0.00 C ATOM 130 O PRO A 12 13.939 6.279 -3.923 1.00 0.00 O ATOM 131 CB PRO A 12 11.590 4.412 -4.817 1.00 0.00 C ATOM 132 CG PRO A 12 10.774 3.813 -3.715 1.00 0.00 C ATOM 133 CD PRO A 12 11.695 3.558 -2.522 1.00 0.00 C ATOM 0 HA PRO A 12 13.475 3.329 -5.102 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.414 5.485 -4.889 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.318 3.979 -5.779 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.964 4.486 -3.433 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.314 2.882 -4.046 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.477 4.241 -1.701 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.572 2.546 -2.136 1.00 0.00 H new ATOM 153 N ASN A 14 16.833 5.499 -4.429 1.00 0.00 N ATOM 154 CA ASN A 14 17.809 5.481 -3.348 1.00 0.00 C ATOM 155 C ASN A 14 18.390 4.079 -3.173 1.00 0.00 C ATOM 156 O ASN A 14 18.931 3.750 -2.117 1.00 0.00 O ATOM 157 CB ASN A 14 17.139 5.916 -2.042 1.00 0.00 C ATOM 158 CG ASN A 14 18.195 6.134 -0.964 1.00 0.00 C ATOM 159 OD1 ASN A 14 19.339 5.706 -1.116 1.00 0.00 O ATOM 160 ND2 ASN A 14 17.877 6.780 0.125 1.00 0.00 N ATOM 0 HA ASN A 14 18.616 6.170 -3.598 1.00 0.00 H new ATOM 0 HB2 ASN A 14 16.574 6.835 -2.201 1.00 0.00 H new ATOM 0 HB3 ASN A 14 16.427 5.157 -1.718 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.577 6.931 0.851 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.929 7.134 0.249 1.00 0.00 H new ATOM 167 N ASP A 15 18.269 3.253 -4.208 1.00 0.00 N ATOM 168 CA ASP A 15 18.783 1.887 -4.138 1.00 0.00 C ATOM 169 C ASP A 15 19.842 1.639 -5.205 1.00 0.00 C ATOM 170 O ASP A 15 19.525 1.293 -6.343 1.00 0.00 O ATOM 171 CB ASP A 15 17.634 0.891 -4.315 1.00 0.00 C ATOM 172 CG ASP A 15 17.064 0.995 -5.727 1.00 0.00 C ATOM 173 OD1 ASP A 15 17.545 0.284 -6.594 1.00 0.00 O ATOM 174 OD2 ASP A 15 16.154 1.785 -5.920 1.00 0.00 O1- ATOM 0 H ASP A 15 17.826 3.499 -5.093 1.00 0.00 H new ATOM 0 HA ASP A 15 19.244 1.749 -3.160 1.00 0.00 H new ATOM 0 HB2 ASP A 15 17.990 -0.123 -4.132 1.00 0.00 H new ATOM 0 HB3 ASP A 15 16.852 1.092 -3.583 1.00 0.00 H new ATOM 179 N TYR A 16 21.103 1.806 -4.818 1.00 0.00 N ATOM 180 CA TYR A 16 22.220 1.591 -5.733 1.00 0.00 C ATOM 181 C TYR A 16 21.837 1.959 -7.166 1.00 0.00 C ATOM 182 O TYR A 16 22.380 1.406 -8.123 1.00 0.00 O ATOM 183 CB TYR A 16 22.670 0.128 -5.671 1.00 0.00 C ATOM 184 CG TYR A 16 21.515 -0.780 -6.014 1.00 0.00 C ATOM 185 CD1 TYR A 16 21.262 -1.120 -7.349 1.00 0.00 C ATOM 186 CD2 TYR A 16 20.700 -1.291 -4.996 1.00 0.00 C ATOM 187 CE1 TYR A 16 20.195 -1.968 -7.665 1.00 0.00 C ATOM 188 CE2 TYR A 16 19.632 -2.138 -5.313 1.00 0.00 C ATOM 189 CZ TYR A 16 19.379 -2.477 -6.648 1.00 0.00 C ATOM 190 OH TYR A 16 18.326 -3.313 -6.960 1.00 0.00 O ATOM 0 H TYR A 16 21.377 2.089 -3.877 1.00 0.00 H new ATOM 0 HA TYR A 16 23.042 2.237 -5.425 1.00 0.00 H new ATOM 0 HB2 TYR A 16 23.493 -0.038 -6.366 1.00 0.00 H new ATOM 0 HB3 TYR A 16 23.043 -0.105 -4.674 1.00 0.00 H new ATOM 0 HD1 TYR A 16 21.891 -0.728 -8.135 1.00 0.00 H new ATOM 0 HD2 TYR A 16 20.896 -1.031 -3.966 1.00 0.00 H new ATOM 0 HE1 TYR A 16 20.001 -2.230 -8.695 1.00 0.00 H new ATOM 0 HE2 TYR A 16 19.003 -2.530 -4.528 1.00 0.00 H new ATOM 0 HH TYR A 16 17.863 -3.576 -6.138 1.00 0.00 H new ATOM 200 N LYS A 17 20.902 2.893 -7.304 1.00 0.00 N ATOM 201 CA LYS A 17 20.455 3.327 -8.624 1.00 0.00 C ATOM 202 C LYS A 17 19.953 4.765 -8.579 1.00 0.00 C ATOM 203 O LYS A 17 19.149 5.175 -9.416 1.00 0.00 O ATOM 204 CB LYS A 17 19.343 2.408 -9.128 1.00 0.00 C ATOM 205 CG LYS A 17 19.963 1.194 -9.821 1.00 0.00 C ATOM 206 CD LYS A 17 18.857 0.221 -10.234 1.00 0.00 C ATOM 207 CE LYS A 17 19.473 -0.980 -10.952 1.00 0.00 C ATOM 208 NZ LYS A 17 18.397 -1.940 -11.330 1.00 0.00 N1+ ATOM 0 H LYS A 17 20.441 3.362 -6.524 1.00 0.00 H new ATOM 0 HA LYS A 17 21.303 3.276 -9.306 1.00 0.00 H new ATOM 0 HB2 LYS A 17 18.717 2.085 -8.296 1.00 0.00 H new ATOM 0 HB3 LYS A 17 18.698 2.946 -9.822 1.00 0.00 H new ATOM 0 HG2 LYS A 17 20.528 1.512 -10.697 1.00 0.00 H new ATOM 0 HG3 LYS A 17 20.666 0.699 -9.151 1.00 0.00 H new ATOM 0 HD2 LYS A 17 18.305 -0.112 -9.355 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.143 0.722 -10.888 1.00 0.00 H new ATOM 0 HE2 LYS A 17 20.009 -0.649 -11.842 1.00 0.00 H new ATOM 0 HE3 LYS A 17 20.201 -1.470 -10.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.816 -2.757 -11.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.904 -2.264 -10.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.718 -1.470 -11.962 1.00 0.00 H new ATOM 222 N CYS A 18 20.425 5.524 -7.597 1.00 0.00 N ATOM 223 CA CYS A 18 20.011 6.915 -7.457 1.00 0.00 C ATOM 224 C CYS A 18 21.063 7.718 -6.697 1.00 0.00 C ATOM 225 O CYS A 18 20.756 8.366 -5.697 1.00 0.00 O ATOM 226 CB CYS A 18 18.680 6.984 -6.707 1.00 0.00 C ATOM 227 SG CYS A 18 17.381 7.559 -7.832 1.00 0.00 S ATOM 0 H CYS A 18 21.089 5.204 -6.892 1.00 0.00 H new ATOM 0 HA CYS A 18 19.896 7.342 -8.453 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.423 6.002 -6.310 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.764 7.660 -5.856 1.00 0.00 H new ATOM 0 HG CYS A 18 16.249 7.615 -7.195 1.00 0.00 H new ATOM 244 N LYS A 20 22.513 7.316 -4.548 1.00 0.00 N ATOM 245 CA LYS A 20 22.299 7.137 -3.116 1.00 0.00 C ATOM 246 C LYS A 20 22.452 5.670 -2.723 1.00 0.00 C ATOM 247 O LYS A 20 22.234 4.774 -3.537 1.00 0.00 O ATOM 248 CB LYS A 20 20.904 7.627 -2.732 1.00 0.00 C ATOM 249 CG LYS A 20 20.827 9.145 -2.911 1.00 0.00 C ATOM 250 CD LYS A 20 19.427 9.633 -2.537 1.00 0.00 C ATOM 251 CE LYS A 20 19.353 11.152 -2.705 1.00 0.00 C ATOM 252 NZ LYS A 20 17.987 11.625 -2.347 1.00 0.00 N1+ ATOM 0 HA LYS A 20 23.050 7.720 -2.583 1.00 0.00 H new ATOM 0 HB2 LYS A 20 20.152 7.139 -3.352 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.686 7.361 -1.698 1.00 0.00 H new ATOM 0 HG2 LYS A 20 21.573 9.634 -2.285 1.00 0.00 H new ATOM 0 HG3 LYS A 20 21.053 9.412 -3.943 1.00 0.00 H new ATOM 0 HD2 LYS A 20 18.681 9.150 -3.169 1.00 0.00 H new ATOM 0 HD3 LYS A 20 19.198 9.359 -1.507 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.095 11.635 -2.070 1.00 0.00 H new ATOM 0 HE3 LYS A 20 19.587 11.427 -3.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 17.936 12.657 -2.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 17.288 11.173 -2.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 17.781 11.375 -1.359 1.00 0.00 H new ATOM 266 N GLY A 21 22.828 5.436 -1.470 1.00 0.00 N ATOM 267 CA GLY A 21 23.008 4.076 -0.977 1.00 0.00 C ATOM 268 C GLY A 21 24.320 3.943 -0.213 1.00 0.00 C ATOM 269 O GLY A 21 25.247 4.729 -0.412 1.00 0.00 O ATOM 0 H GLY A 21 23.013 6.166 -0.782 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.175 3.808 -0.327 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.997 3.377 -1.814 1.00 0.00 H new ATOM 273 N ARG A 22 24.393 2.945 0.661 1.00 0.00 N ATOM 274 CA ARG A 22 25.597 2.721 1.449 1.00 0.00 C ATOM 275 C ARG A 22 26.087 1.287 1.283 1.00 0.00 C ATOM 276 O ARG A 22 25.299 0.342 1.324 1.00 0.00 O ATOM 277 CB ARG A 22 25.316 2.997 2.927 1.00 0.00 C ATOM 278 CG ARG A 22 26.609 2.841 3.731 1.00 0.00 C ATOM 279 CD ARG A 22 26.339 3.163 5.201 1.00 0.00 C ATOM 280 NE ARG A 22 26.016 4.576 5.359 1.00 0.00 N ATOM 281 CZ ARG A 22 25.520 5.044 6.499 1.00 0.00 C ATOM 282 NH1 ARG A 22 25.316 4.234 7.502 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 25.239 6.313 6.616 1.00 0.00 N ATOM 0 H ARG A 22 23.638 2.283 0.840 1.00 0.00 H new ATOM 0 HA ARG A 22 26.371 3.402 1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.918 4.004 3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 22 24.559 2.307 3.299 1.00 0.00 H new ATOM 0 HG2 ARG A 22 26.989 1.824 3.635 1.00 0.00 H new ATOM 0 HG3 ARG A 22 27.377 3.507 3.337 1.00 0.00 H new ATOM 0 HD2 ARG A 22 25.515 2.551 5.569 1.00 0.00 H new ATOM 0 HD3 ARG A 22 27.214 2.914 5.801 1.00 0.00 H new ATOM 0 HE ARG A 22 26.174 5.216 4.581 1.00 0.00 H new ATOM 0 HH11 ARG A 22 25.537 3.243 7.410 1.00 0.00 H new ATOM 0 HH12 ARG A 22 24.935 4.592 8.378 1.00 0.00 H new ATOM 0 HH21 ARG A 22 25.400 6.945 5.832 1.00 0.00 H new ATOM 0 HH22 ARG A 22 24.858 6.672 7.491 1.00 0.00 H new ATOM 297 N GLY A 23 27.393 1.132 1.093 1.00 0.00 N ATOM 298 CA GLY A 23 27.977 -0.192 0.920 1.00 0.00 C ATOM 299 C GLY A 23 28.402 -0.411 -0.527 1.00 0.00 C ATOM 300 O GLY A 23 29.429 0.106 -0.969 1.00 0.00 O ATOM 0 H GLY A 23 28.062 1.901 1.055 1.00 0.00 H new ATOM 0 HA2 GLY A 23 28.839 -0.303 1.578 1.00 0.00 H new ATOM 0 HA3 GLY A 23 27.254 -0.954 1.211 1.00 0.00 H new ATOM 304 N PRO A 24 27.632 -1.164 -1.263 1.00 0.00 N ATOM 305 CA PRO A 24 27.921 -1.462 -2.694 1.00 0.00 C ATOM 306 C PRO A 24 27.674 -0.256 -3.593 1.00 0.00 C ATOM 307 O PRO A 24 26.829 0.590 -3.297 1.00 0.00 O ATOM 308 CB PRO A 24 26.964 -2.610 -3.018 1.00 0.00 C ATOM 309 CG PRO A 24 25.813 -2.424 -2.090 1.00 0.00 C ATOM 310 CD PRO A 24 26.388 -1.806 -0.814 1.00 0.00 C ATOM 0 HA PRO A 24 28.967 -1.718 -2.863 1.00 0.00 H new ATOM 0 HB2 PRO A 24 26.642 -2.574 -4.059 1.00 0.00 H new ATOM 0 HB3 PRO A 24 27.442 -3.578 -2.865 1.00 0.00 H new ATOM 0 HG2 PRO A 24 25.058 -1.773 -2.532 1.00 0.00 H new ATOM 0 HG3 PRO A 24 25.327 -3.376 -1.877 1.00 0.00 H new ATOM 0 HD2 PRO A 24 25.701 -1.083 -0.375 1.00 0.00 H new ATOM 0 HD3 PRO A 24 26.581 -2.564 -0.055 1.00 0.00 H new ATOM 318 N GLY A 25 28.417 -0.183 -4.689 1.00 0.00 N ATOM 319 CA GLY A 25 28.275 0.924 -5.627 1.00 0.00 C ATOM 320 C GLY A 25 26.963 0.823 -6.399 1.00 0.00 C ATOM 321 O GLY A 25 26.451 -0.272 -6.630 1.00 0.00 O ATOM 0 H GLY A 25 29.121 -0.873 -4.950 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.311 1.870 -5.087 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.112 0.924 -6.325 1.00 0.00 H new ATOM 325 N GLY A 26 26.426 1.972 -6.799 1.00 0.00 N ATOM 326 CA GLY A 26 25.175 2.001 -7.547 1.00 0.00 C ATOM 327 C GLY A 26 24.609 3.414 -7.615 1.00 0.00 C ATOM 328 O GLY A 26 23.975 3.883 -6.670 1.00 0.00 O ATOM 0 H GLY A 26 26.835 2.889 -6.619 1.00 0.00 H new ATOM 0 HA2 GLY A 26 25.342 1.624 -8.556 1.00 0.00 H new ATOM 0 HA3 GLY A 26 24.450 1.338 -7.075 1.00 0.00 H new ATOM 332 N CYS A 27 24.838 4.086 -8.738 1.00 0.00 N ATOM 333 CA CYS A 27 24.340 5.444 -8.913 1.00 0.00 C ATOM 334 C CYS A 27 23.381 5.515 -10.098 1.00 0.00 C ATOM 335 O CYS A 27 23.760 5.229 -11.234 1.00 0.00 O ATOM 336 CB CYS A 27 25.507 6.405 -9.141 1.00 0.00 C ATOM 337 SG CYS A 27 24.993 8.090 -8.720 1.00 0.00 S ATOM 0 H CYS A 27 25.360 3.717 -9.533 1.00 0.00 H new ATOM 0 HA CYS A 27 23.805 5.733 -8.008 1.00 0.00 H new ATOM 0 HB2 CYS A 27 26.360 6.110 -8.529 1.00 0.00 H new ATOM 0 HB3 CYS A 27 25.830 6.361 -10.181 1.00 0.00 H new ATOM 0 HG CYS A 27 25.986 8.907 -8.912 1.00 0.00 H new