USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=6 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 57:sc= -1.58! USER MOD Set 1.2: A 14 ASN : amide:sc= -6.15! C(o=-7.7!,f=-4.6!) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= -3.55! USER MOD Single : A 2 CYS SG : rot 180:sc= -9.61! 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 5:sc= 0.843 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 42:sc= -0.644 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.045 -7.180 3.837 1.00 0.00 N ATOM 2 CA CYS A 1 14.872 -6.210 3.069 1.00 0.00 C ATOM 3 C CYS A 1 14.580 -6.362 1.581 1.00 0.00 C ATOM 4 O CYS A 1 14.568 -7.474 1.051 1.00 0.00 O ATOM 5 CB CYS A 1 16.352 -6.481 3.341 1.00 0.00 C ATOM 6 SG CYS A 1 17.332 -5.048 2.832 1.00 0.00 S ATOM 0 H1 CYS A 1 14.243 -7.077 4.853 1.00 0.00 H new ATOM 0 H2 CYS A 1 13.037 -6.993 3.660 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.276 -8.148 3.535 1.00 0.00 H new ATOM 0 HA CYS A 1 14.630 -5.193 3.378 1.00 0.00 H new ATOM 0 HB2 CYS A 1 16.507 -6.683 4.401 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.676 -7.368 2.797 1.00 0.00 H new ATOM 0 HG CYS A 1 18.590 -5.278 3.065 1.00 0.00 H new ATOM 13 N CYS A 2 14.353 -5.240 0.908 1.00 0.00 N ATOM 14 CA CYS A 2 14.069 -5.265 -0.522 1.00 0.00 C ATOM 15 C CYS A 2 15.349 -5.020 -1.313 1.00 0.00 C ATOM 16 O CYS A 2 15.581 -5.642 -2.349 1.00 0.00 O ATOM 17 CB CYS A 2 13.027 -4.200 -0.869 1.00 0.00 C ATOM 18 SG CYS A 2 13.861 -2.697 -1.434 1.00 0.00 S ATOM 0 H CYS A 2 14.360 -4.309 1.325 1.00 0.00 H new ATOM 0 HA CYS A 2 13.673 -6.246 -0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.358 -4.571 -1.646 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.412 -3.981 0.004 1.00 0.00 H new ATOM 0 HG CYS A 2 12.974 -1.794 -1.731 1.00 0.00 H new ATOM 23 N ILE A 3 16.178 -4.110 -0.811 1.00 0.00 N ATOM 24 CA ILE A 3 17.437 -3.789 -1.466 1.00 0.00 C ATOM 25 C ILE A 3 18.591 -4.485 -0.757 1.00 0.00 C ATOM 26 O ILE A 3 19.742 -4.393 -1.186 1.00 0.00 O ATOM 27 CB ILE A 3 17.645 -2.268 -1.472 1.00 0.00 C ATOM 28 CG1 ILE A 3 17.340 -1.726 -2.868 1.00 0.00 C ATOM 29 CG2 ILE A 3 19.094 -1.925 -1.109 1.00 0.00 C ATOM 30 CD1 ILE A 3 15.935 -2.160 -3.292 1.00 0.00 C ATOM 0 H ILE A 3 16.000 -3.584 0.045 1.00 0.00 H new ATOM 0 HA ILE A 3 17.405 -4.143 -2.496 1.00 0.00 H new ATOM 0 HB ILE A 3 16.978 -1.817 -0.737 1.00 0.00 H new ATOM 0 HG12 ILE A 3 17.412 -0.638 -2.870 1.00 0.00 H new ATOM 0 HG13 ILE A 3 18.076 -2.096 -3.581 1.00 0.00 H new ATOM 0 HG21 ILE A 3 19.225 -0.843 -1.118 1.00 0.00 H new ATOM 0 HG22 ILE A 3 19.321 -2.310 -0.115 1.00 0.00 H new ATOM 0 HG23 ILE A 3 19.768 -2.378 -1.836 1.00 0.00 H new ATOM 0 HD11 ILE A 3 15.719 -1.772 -4.288 1.00 0.00 H new ATOM 0 HD12 ILE A 3 15.879 -3.248 -3.306 1.00 0.00 H new ATOM 0 HD13 ILE A 3 15.204 -1.769 -2.584 1.00 0.00 H new ATOM 54 N GLY A 5 20.661 -3.874 1.161 1.00 0.00 N ATOM 55 CA GLY A 5 21.883 -3.092 1.025 1.00 0.00 C ATOM 56 C GLY A 5 22.230 -2.384 2.331 1.00 0.00 C ATOM 57 O GLY A 5 22.607 -3.022 3.313 1.00 0.00 O ATOM 0 HA2 GLY A 5 22.705 -3.745 0.732 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.761 -2.356 0.230 1.00 0.00 H new ATOM 61 N GLU A 6 22.097 -1.059 2.338 1.00 0.00 N ATOM 62 CA GLU A 6 22.396 -0.277 3.533 1.00 0.00 C ATOM 63 C GLU A 6 21.206 0.592 3.916 1.00 0.00 C ATOM 64 O GLU A 6 21.152 1.140 5.016 1.00 0.00 O ATOM 65 CB GLU A 6 23.620 0.610 3.286 1.00 0.00 C ATOM 66 CG GLU A 6 23.932 1.413 4.551 1.00 0.00 C ATOM 67 CD GLU A 6 24.420 0.481 5.656 1.00 0.00 C ATOM 68 OE1 GLU A 6 24.624 -0.687 5.370 1.00 0.00 O ATOM 69 OE2 GLU A 6 24.580 0.949 6.771 1.00 0.00 O1- ATOM 0 H GLU A 6 21.787 -0.510 1.537 1.00 0.00 H new ATOM 0 HA GLU A 6 22.606 -0.966 4.351 1.00 0.00 H new ATOM 0 HB2 GLU A 6 24.478 -0.004 3.011 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.431 1.285 2.451 1.00 0.00 H new ATOM 0 HG2 GLU A 6 24.692 2.164 4.336 1.00 0.00 H new ATOM 0 HG3 GLU A 6 23.041 1.947 4.882 1.00 0.00 H new ATOM 76 N SER A 7 20.254 0.710 3.000 1.00 0.00 N ATOM 77 CA SER A 7 19.064 1.513 3.249 1.00 0.00 C ATOM 78 C SER A 7 17.844 0.893 2.574 1.00 0.00 C ATOM 79 O SER A 7 17.358 1.398 1.561 1.00 0.00 O ATOM 80 CB SER A 7 19.272 2.935 2.729 1.00 0.00 C ATOM 81 OG SER A 7 18.920 2.987 1.352 1.00 0.00 O ATOM 0 H SER A 7 20.282 0.263 2.083 1.00 0.00 H new ATOM 0 HA SER A 7 18.891 1.543 4.325 1.00 0.00 H new ATOM 0 HB2 SER A 7 18.662 3.636 3.299 1.00 0.00 H new ATOM 0 HB3 SER A 7 20.311 3.235 2.862 1.00 0.00 H new ATOM 0 HG SER A 7 17.993 2.689 1.240 1.00 0.00 H new ATOM 87 N PRO A 8 17.351 -0.183 3.120 1.00 0.00 N ATOM 88 CA PRO A 8 16.161 -0.898 2.572 1.00 0.00 C ATOM 89 C PRO A 8 14.954 0.024 2.419 1.00 0.00 C ATOM 90 O PRO A 8 15.104 1.222 2.177 1.00 0.00 O ATOM 91 CB PRO A 8 15.878 -1.994 3.602 1.00 0.00 C ATOM 92 CG PRO A 8 17.155 -2.184 4.353 1.00 0.00 C ATOM 93 CD PRO A 8 17.880 -0.839 4.323 1.00 0.00 C ATOM 0 HA PRO A 8 16.351 -1.288 1.572 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.070 -1.702 4.272 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.569 -2.919 3.115 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.959 -2.496 5.379 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.763 -2.963 3.893 1.00 0.00 H new ATOM 0 HD2 PRO A 8 17.676 -0.254 5.220 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.961 -0.968 4.266 1.00 0.00 H new ATOM 101 N GLY A 9 13.761 -0.545 2.558 1.00 0.00 N ATOM 102 CA GLY A 9 12.534 0.233 2.431 1.00 0.00 C ATOM 103 C GLY A 9 12.155 0.410 0.964 1.00 0.00 C ATOM 104 O GLY A 9 11.370 1.290 0.618 1.00 0.00 O ATOM 0 H GLY A 9 13.618 -1.535 2.757 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.724 -0.267 2.963 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.667 1.209 2.897 1.00 0.00 H new ATOM 117 N ALA A 11 14.057 1.442 -1.351 1.00 0.00 N ATOM 118 CA ALA A 11 15.103 2.274 -1.930 1.00 0.00 C ATOM 119 C ALA A 11 14.604 2.966 -3.195 1.00 0.00 C ATOM 120 O ALA A 11 15.212 2.857 -4.259 1.00 0.00 O ATOM 121 CB ALA A 11 16.324 1.415 -2.259 1.00 0.00 C ATOM 0 HA ALA A 11 15.380 3.038 -1.203 1.00 0.00 H new ATOM 0 HB1 ALA A 11 17.104 2.042 -2.692 1.00 0.00 H new ATOM 0 HB2 ALA A 11 16.697 0.949 -1.347 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.043 0.641 -2.973 1.00 0.00 H new ATOM 127 N PRO A 12 13.514 3.673 -3.087 1.00 0.00 N ATOM 128 CA PRO A 12 12.913 4.412 -4.236 1.00 0.00 C ATOM 129 C PRO A 12 13.759 5.614 -4.651 1.00 0.00 C ATOM 130 O PRO A 12 13.237 6.704 -4.885 1.00 0.00 O ATOM 131 CB PRO A 12 11.546 4.858 -3.711 1.00 0.00 C ATOM 132 CG PRO A 12 11.668 4.874 -2.222 1.00 0.00 C ATOM 133 CD PRO A 12 12.733 3.843 -1.853 1.00 0.00 C ATOM 0 HA PRO A 12 12.845 3.792 -5.130 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.283 5.845 -4.093 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.761 4.173 -4.032 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.951 5.865 -1.868 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.715 4.629 -1.754 1.00 0.00 H new ATOM 0 HD2 PRO A 12 13.358 4.193 -1.031 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.283 2.903 -1.534 1.00 0.00 H new ATOM 153 N ASN A 14 17.097 5.754 -3.105 1.00 0.00 N ATOM 154 CA ASN A 14 18.020 5.861 -1.989 1.00 0.00 C ATOM 155 C ASN A 14 18.945 4.650 -1.926 1.00 0.00 C ATOM 156 O ASN A 14 19.941 4.657 -1.203 1.00 0.00 O ATOM 157 CB ASN A 14 17.226 5.965 -0.691 1.00 0.00 C ATOM 158 CG ASN A 14 18.152 5.774 0.504 1.00 0.00 C ATOM 159 OD1 ASN A 14 19.305 6.199 0.473 1.00 0.00 O ATOM 160 ND2 ASN A 14 17.711 5.155 1.564 1.00 0.00 N ATOM 0 HA ASN A 14 18.633 6.752 -2.127 1.00 0.00 H new ATOM 0 HB2 ASN A 14 16.737 6.938 -0.631 1.00 0.00 H new ATOM 0 HB3 ASN A 14 16.439 5.211 -0.675 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.323 5.023 2.369 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.754 4.803 1.588 1.00 0.00 H new ATOM 167 N ASP A 15 18.607 3.608 -2.679 1.00 0.00 N ATOM 168 CA ASP A 15 19.418 2.397 -2.686 1.00 0.00 C ATOM 169 C ASP A 15 19.198 1.612 -3.973 1.00 0.00 C ATOM 170 O ASP A 15 18.660 0.507 -3.946 1.00 0.00 O ATOM 171 CB ASP A 15 19.037 1.520 -1.492 1.00 0.00 C ATOM 172 CG ASP A 15 20.290 1.065 -0.752 1.00 0.00 C ATOM 173 OD1 ASP A 15 21.372 1.381 -1.214 1.00 0.00 O ATOM 174 OD2 ASP A 15 20.147 0.412 0.268 1.00 0.00 O1- ATOM 0 H ASP A 15 17.787 3.577 -3.285 1.00 0.00 H new ATOM 0 HA ASP A 15 20.468 2.682 -2.620 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.388 2.076 -0.815 1.00 0.00 H new ATOM 0 HB3 ASP A 15 18.473 0.653 -1.834 1.00 0.00 H new ATOM 179 N TYR A 16 19.624 2.180 -5.094 1.00 0.00 N ATOM 180 CA TYR A 16 19.467 1.512 -6.381 1.00 0.00 C ATOM 181 C TYR A 16 19.901 2.430 -7.514 1.00 0.00 C ATOM 182 O TYR A 16 19.079 3.116 -8.121 1.00 0.00 O ATOM 183 CB TYR A 16 18.008 1.101 -6.587 1.00 0.00 C ATOM 184 CG TYR A 16 17.913 0.151 -7.757 1.00 0.00 C ATOM 185 CD1 TYR A 16 18.972 -0.722 -8.036 1.00 0.00 C ATOM 186 CD2 TYR A 16 16.767 0.143 -8.559 1.00 0.00 C ATOM 187 CE1 TYR A 16 18.881 -1.604 -9.122 1.00 0.00 C ATOM 188 CE2 TYR A 16 16.677 -0.737 -9.644 1.00 0.00 C ATOM 189 CZ TYR A 16 17.734 -1.611 -9.924 1.00 0.00 C ATOM 190 OH TYR A 16 17.646 -2.479 -10.993 1.00 0.00 O ATOM 0 H TYR A 16 20.077 3.093 -5.140 1.00 0.00 H new ATOM 0 HA TYR A 16 20.097 0.622 -6.384 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.623 0.624 -5.686 1.00 0.00 H new ATOM 0 HB3 TYR A 16 17.393 1.982 -6.770 1.00 0.00 H new ATOM 0 HD1 TYR A 16 19.856 -0.716 -7.416 1.00 0.00 H new ATOM 0 HD2 TYR A 16 15.951 0.816 -8.341 1.00 0.00 H new ATOM 0 HE1 TYR A 16 19.696 -2.278 -9.340 1.00 0.00 H new ATOM 0 HE2 TYR A 16 15.793 -0.742 -10.264 1.00 0.00 H new ATOM 0 HH TYR A 16 16.785 -2.356 -11.444 1.00 0.00 H new ATOM 200 N LYS A 17 21.199 2.442 -7.788 1.00 0.00 N ATOM 201 CA LYS A 17 21.740 3.282 -8.848 1.00 0.00 C ATOM 202 C LYS A 17 21.305 4.732 -8.650 1.00 0.00 C ATOM 203 O LYS A 17 21.531 5.583 -9.512 1.00 0.00 O ATOM 204 CB LYS A 17 21.248 2.785 -10.207 1.00 0.00 C ATOM 205 CG LYS A 17 21.739 1.356 -10.436 1.00 0.00 C ATOM 206 CD LYS A 17 21.298 0.886 -11.823 1.00 0.00 C ATOM 207 CE LYS A 17 21.794 -0.540 -12.064 1.00 0.00 C ATOM 208 NZ LYS A 17 21.366 -0.995 -13.416 1.00 0.00 N1+ ATOM 0 H LYS A 17 21.894 1.882 -7.294 1.00 0.00 H new ATOM 0 HA LYS A 17 22.828 3.229 -8.813 1.00 0.00 H new ATOM 0 HB2 LYS A 17 20.159 2.817 -10.245 1.00 0.00 H new ATOM 0 HB3 LYS A 17 21.614 3.438 -10.999 1.00 0.00 H new ATOM 0 HG2 LYS A 17 22.825 1.315 -10.354 1.00 0.00 H new ATOM 0 HG3 LYS A 17 21.336 0.694 -9.670 1.00 0.00 H new ATOM 0 HD2 LYS A 17 20.211 0.922 -11.902 1.00 0.00 H new ATOM 0 HD3 LYS A 17 21.695 1.554 -12.587 1.00 0.00 H new ATOM 0 HE2 LYS A 17 22.880 -0.577 -11.984 1.00 0.00 H new ATOM 0 HE3 LYS A 17 21.395 -1.209 -11.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 21.704 -1.965 -13.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 20.328 -0.975 -13.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 21.767 -0.363 -14.138 1.00 0.00 H new ATOM 222 N CYS A 18 20.680 5.001 -7.510 1.00 0.00 N ATOM 223 CA CYS A 18 20.207 6.342 -7.196 1.00 0.00 C ATOM 224 C CYS A 18 21.385 7.296 -7.032 1.00 0.00 C ATOM 225 O CYS A 18 21.320 8.463 -7.421 1.00 0.00 O ATOM 226 CB CYS A 18 19.410 6.298 -5.892 1.00 0.00 C ATOM 227 SG CYS A 18 18.137 5.013 -6.005 1.00 0.00 S ATOM 0 H CYS A 18 20.489 4.307 -6.787 1.00 0.00 H new ATOM 0 HA CYS A 18 19.576 6.697 -8.011 1.00 0.00 H new ATOM 0 HB2 CYS A 18 20.075 6.093 -5.053 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.948 7.267 -5.703 1.00 0.00 H new ATOM 0 HG CYS A 18 18.275 4.362 -7.122 1.00 0.00 H new ATOM 244 N LYS A 20 23.361 6.476 -4.045 1.00 0.00 N ATOM 245 CA LYS A 20 23.653 6.162 -2.651 1.00 0.00 C ATOM 246 C LYS A 20 24.275 4.770 -2.535 1.00 0.00 C ATOM 247 O LYS A 20 24.137 3.942 -3.435 1.00 0.00 O ATOM 248 CB LYS A 20 22.361 6.222 -1.829 1.00 0.00 C ATOM 249 CG LYS A 20 22.653 5.811 -0.387 1.00 0.00 C ATOM 250 CD LYS A 20 23.607 6.825 0.246 1.00 0.00 C ATOM 251 CE LYS A 20 23.833 6.469 1.715 1.00 0.00 C ATOM 252 NZ LYS A 20 24.780 7.447 2.318 1.00 0.00 N1+ ATOM 0 HA LYS A 20 24.364 6.894 -2.267 1.00 0.00 H new ATOM 0 HB2 LYS A 20 21.948 7.231 -1.854 1.00 0.00 H new ATOM 0 HB3 LYS A 20 21.611 5.560 -2.262 1.00 0.00 H new ATOM 0 HG2 LYS A 20 21.726 5.762 0.184 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.095 4.815 -0.363 1.00 0.00 H new ATOM 0 HD2 LYS A 20 24.557 6.828 -0.288 1.00 0.00 H new ATOM 0 HD3 LYS A 20 23.192 7.830 0.165 1.00 0.00 H new ATOM 0 HE2 LYS A 20 22.886 6.483 2.254 1.00 0.00 H new ATOM 0 HE3 LYS A 20 24.233 5.459 1.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.936 7.208 3.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.686 7.413 1.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.380 8.405 2.250 1.00 0.00 H new ATOM 266 N GLY A 21 24.961 4.521 -1.423 1.00 0.00 N ATOM 267 CA GLY A 21 25.601 3.228 -1.204 1.00 0.00 C ATOM 268 C GLY A 21 24.592 2.091 -1.283 1.00 0.00 C ATOM 269 O GLY A 21 23.386 2.311 -1.185 1.00 0.00 O ATOM 0 H GLY A 21 25.087 5.192 -0.665 1.00 0.00 H new ATOM 0 HA2 GLY A 21 26.382 3.076 -1.948 1.00 0.00 H new ATOM 0 HA3 GLY A 21 26.085 3.220 -0.227 1.00 0.00 H new ATOM 273 N ARG A 22 25.098 0.876 -1.471 1.00 0.00 N ATOM 274 CA ARG A 22 24.242 -0.301 -1.573 1.00 0.00 C ATOM 275 C ARG A 22 24.996 -1.555 -1.145 1.00 0.00 C ATOM 276 O ARG A 22 26.048 -1.472 -0.511 1.00 0.00 O ATOM 277 CB ARG A 22 23.760 -0.462 -3.016 1.00 0.00 C ATOM 278 CG ARG A 22 22.427 0.262 -3.195 1.00 0.00 C ATOM 279 CD ARG A 22 21.999 0.185 -4.659 1.00 0.00 C ATOM 280 NE ARG A 22 22.881 1.001 -5.484 1.00 0.00 N ATOM 281 CZ ARG A 22 22.849 2.329 -5.412 1.00 0.00 C ATOM 282 NH1 ARG A 22 22.032 2.914 -4.580 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 23.624 3.047 -6.178 1.00 0.00 N ATOM 0 H ARG A 22 26.096 0.681 -1.556 1.00 0.00 H new ATOM 0 HA ARG A 22 23.386 -0.166 -0.911 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.501 -0.056 -3.705 1.00 0.00 H new ATOM 0 HB3 ARG A 22 23.646 -1.519 -3.256 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.667 -0.191 -2.558 1.00 0.00 H new ATOM 0 HG3 ARG A 22 22.522 1.303 -2.887 1.00 0.00 H new ATOM 0 HD2 ARG A 22 22.025 -0.850 -4.999 1.00 0.00 H new ATOM 0 HD3 ARG A 22 20.970 0.529 -4.763 1.00 0.00 H new ATOM 0 HE ARG A 22 23.532 0.548 -6.125 1.00 0.00 H new ATOM 0 HH11 ARG A 22 21.420 2.353 -3.987 1.00 0.00 H new ATOM 0 HH12 ARG A 22 22.005 3.932 -4.522 1.00 0.00 H new ATOM 0 HH21 ARG A 22 24.257 2.590 -6.835 1.00 0.00 H new ATOM 0 HH22 ARG A 22 23.597 4.065 -6.120 1.00 0.00 H new ATOM 297 N GLY A 23 24.450 -2.716 -1.496 1.00 0.00 N ATOM 298 CA GLY A 23 25.080 -3.982 -1.143 1.00 0.00 C ATOM 299 C GLY A 23 25.878 -4.542 -2.317 1.00 0.00 C ATOM 300 O GLY A 23 27.103 -4.431 -2.360 1.00 0.00 O ATOM 0 H GLY A 23 23.580 -2.805 -2.020 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.739 -3.838 -0.287 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.317 -4.700 -0.841 1.00 0.00 H new ATOM 304 N PRO A 24 25.203 -5.143 -3.261 1.00 0.00 N ATOM 305 CA PRO A 24 25.852 -5.743 -4.465 1.00 0.00 C ATOM 306 C PRO A 24 26.747 -4.747 -5.198 1.00 0.00 C ATOM 307 O PRO A 24 27.822 -5.103 -5.683 1.00 0.00 O ATOM 308 CB PRO A 24 24.672 -6.160 -5.348 1.00 0.00 C ATOM 309 CG PRO A 24 23.514 -6.309 -4.421 1.00 0.00 C ATOM 310 CD PRO A 24 23.744 -5.317 -3.281 1.00 0.00 C ATOM 0 HA PRO A 24 26.508 -6.572 -4.199 1.00 0.00 H new ATOM 0 HB2 PRO A 24 24.469 -5.409 -6.112 1.00 0.00 H new ATOM 0 HB3 PRO A 24 24.882 -7.095 -5.867 1.00 0.00 H new ATOM 0 HG2 PRO A 24 22.576 -6.100 -4.935 1.00 0.00 H new ATOM 0 HG3 PRO A 24 23.449 -7.329 -4.041 1.00 0.00 H new ATOM 0 HD2 PRO A 24 23.230 -4.373 -3.462 1.00 0.00 H new ATOM 0 HD3 PRO A 24 23.374 -5.705 -2.332 1.00 0.00 H new ATOM 318 N GLY A 25 26.299 -3.498 -5.274 1.00 0.00 N ATOM 319 CA GLY A 25 27.069 -2.460 -5.952 1.00 0.00 C ATOM 320 C GLY A 25 26.148 -1.431 -6.600 1.00 0.00 C ATOM 321 O GLY A 25 25.013 -1.741 -6.966 1.00 0.00 O ATOM 0 H GLY A 25 25.414 -3.181 -4.878 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.727 -1.965 -5.238 1.00 0.00 H new ATOM 0 HA3 GLY A 25 27.706 -2.913 -6.712 1.00 0.00 H new ATOM 325 N GLY A 26 26.644 -0.206 -6.737 1.00 0.00 N ATOM 326 CA GLY A 26 25.858 0.866 -7.340 1.00 0.00 C ATOM 327 C GLY A 26 26.706 2.121 -7.529 1.00 0.00 C ATOM 328 O GLY A 26 27.898 2.128 -7.219 1.00 0.00 O ATOM 0 H GLY A 26 27.581 0.069 -6.441 1.00 0.00 H new ATOM 0 HA2 GLY A 26 25.466 0.538 -8.303 1.00 0.00 H new ATOM 0 HA3 GLY A 26 25.000 1.094 -6.708 1.00 0.00 H new ATOM 332 N CYS A 27 26.084 3.180 -8.042 1.00 0.00 N ATOM 333 CA CYS A 27 26.794 4.435 -8.270 1.00 0.00 C ATOM 334 C CYS A 27 27.311 5.010 -6.956 1.00 0.00 C ATOM 335 O CYS A 27 28.492 5.332 -6.828 1.00 0.00 O ATOM 336 CB CYS A 27 25.855 5.449 -8.928 1.00 0.00 C ATOM 337 SG CYS A 27 24.349 5.608 -7.933 1.00 0.00 S ATOM 0 H CYS A 27 25.099 3.195 -8.305 1.00 0.00 H new ATOM 0 HA CYS A 27 27.642 4.235 -8.925 1.00 0.00 H new ATOM 0 HB2 CYS A 27 26.350 6.416 -9.016 1.00 0.00 H new ATOM 0 HB3 CYS A 27 25.604 5.127 -9.939 1.00 0.00 H new ATOM 0 HG CYS A 27 24.663 5.636 -6.672 1.00 0.00 H new