USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=9 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+ 132:sc= 0.0643 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= -0.627 USER MOD Single : A 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -48:sc= -1.5! USER MOD Single : A 14 ASN : amide:sc= -6.87! C(o=-6.9!,f=-13!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -160:sc= -0.0791 (180deg=-0.571) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -155:sc= -0.951 (180deg=-2.28) USER MOD Single : A 27 CYS SG : rot -168:sc= -7.45! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 12.806 -9.070 0.877 1.00 0.00 N ATOM 2 CA CYS A 1 13.553 -7.855 1.311 1.00 0.00 C ATOM 3 C CYS A 1 13.407 -6.767 0.254 1.00 0.00 C ATOM 4 O CYS A 1 13.277 -7.056 -0.936 1.00 0.00 O ATOM 5 CB CYS A 1 15.033 -8.207 1.498 1.00 0.00 C ATOM 6 SG CYS A 1 15.985 -6.687 1.732 1.00 0.00 S ATOM 0 H1 CYS A 1 13.411 -9.908 0.989 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.952 -9.179 1.460 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.533 -8.971 -0.122 1.00 0.00 H new ATOM 0 HA CYS A 1 13.149 -7.493 2.256 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.156 -8.863 2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 1 15.402 -8.750 0.628 1.00 0.00 H new ATOM 0 HG CYS A 1 17.241 -6.982 1.893 1.00 0.00 H new ATOM 13 N CYS A 2 13.433 -5.513 0.695 1.00 0.00 N ATOM 14 CA CYS A 2 13.303 -4.386 -0.221 1.00 0.00 C ATOM 15 C CYS A 2 14.527 -4.289 -1.126 1.00 0.00 C ATOM 16 O CYS A 2 14.520 -4.782 -2.254 1.00 0.00 O ATOM 17 CB CYS A 2 13.155 -3.088 0.573 1.00 0.00 C ATOM 18 SG CYS A 2 11.486 -2.425 0.351 1.00 0.00 S ATOM 0 H CYS A 2 13.542 -5.253 1.675 1.00 0.00 H new ATOM 0 HA CYS A 2 12.418 -4.542 -0.838 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.346 -3.273 1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.894 -2.360 0.239 1.00 0.00 H new ATOM 0 HG CYS A 2 11.363 -1.323 1.029 1.00 0.00 H new ATOM 23 N ILE A 3 15.578 -3.652 -0.619 1.00 0.00 N ATOM 24 CA ILE A 3 16.808 -3.494 -1.383 1.00 0.00 C ATOM 25 C ILE A 3 17.829 -4.546 -0.964 1.00 0.00 C ATOM 26 O ILE A 3 19.027 -4.397 -1.208 1.00 0.00 O ATOM 27 CB ILE A 3 17.390 -2.098 -1.155 1.00 0.00 C ATOM 28 CG1 ILE A 3 18.446 -1.807 -2.223 1.00 0.00 C ATOM 29 CG2 ILE A 3 18.036 -2.033 0.231 1.00 0.00 C ATOM 30 CD1 ILE A 3 17.771 -1.684 -3.590 1.00 0.00 C ATOM 0 H ILE A 3 15.602 -3.239 0.313 1.00 0.00 H new ATOM 0 HA ILE A 3 16.579 -3.621 -2.441 1.00 0.00 H new ATOM 0 HB ILE A 3 16.593 -1.357 -1.219 1.00 0.00 H new ATOM 0 HG12 ILE A 3 18.976 -0.885 -1.983 1.00 0.00 H new ATOM 0 HG13 ILE A 3 19.188 -2.605 -2.243 1.00 0.00 H new ATOM 0 HG21 ILE A 3 18.451 -1.038 0.393 1.00 0.00 H new ATOM 0 HG22 ILE A 3 17.285 -2.241 0.993 1.00 0.00 H new ATOM 0 HG23 ILE A 3 18.833 -2.773 0.296 1.00 0.00 H new ATOM 0 HD11 ILE A 3 18.524 -1.477 -4.350 1.00 0.00 H new ATOM 0 HD12 ILE A 3 17.261 -2.617 -3.829 1.00 0.00 H new ATOM 0 HD13 ILE A 3 17.046 -0.870 -3.566 1.00 0.00 H new ATOM 54 N GLY A 5 19.634 -5.087 1.285 1.00 0.00 N ATOM 55 CA GLY A 5 20.894 -4.464 1.676 1.00 0.00 C ATOM 56 C GLY A 5 20.855 -4.029 3.137 1.00 0.00 C ATOM 57 O GLY A 5 19.981 -4.448 3.895 1.00 0.00 O ATOM 0 HA2 GLY A 5 21.714 -5.165 1.523 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.090 -3.601 1.040 1.00 0.00 H new ATOM 61 N GLU A 6 21.804 -3.185 3.523 1.00 0.00 N ATOM 62 CA GLU A 6 21.867 -2.698 4.896 1.00 0.00 C ATOM 63 C GLU A 6 21.346 -1.268 4.975 1.00 0.00 C ATOM 64 O GLU A 6 21.220 -0.700 6.060 1.00 0.00 O ATOM 65 CB GLU A 6 23.308 -2.747 5.404 1.00 0.00 C ATOM 66 CG GLU A 6 24.145 -1.695 4.673 1.00 0.00 C ATOM 67 CD GLU A 6 25.597 -1.774 5.130 1.00 0.00 C ATOM 68 OE1 GLU A 6 26.184 -2.835 4.995 1.00 0.00 O ATOM 69 OE2 GLU A 6 26.101 -0.773 5.613 1.00 0.00 O1- ATOM 0 H GLU A 6 22.536 -2.825 2.910 1.00 0.00 H new ATOM 0 HA GLU A 6 21.243 -3.338 5.520 1.00 0.00 H new ATOM 0 HB2 GLU A 6 23.332 -2.564 6.478 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.729 -3.739 5.240 1.00 0.00 H new ATOM 0 HG2 GLU A 6 24.085 -1.854 3.596 1.00 0.00 H new ATOM 0 HG3 GLU A 6 23.747 -0.700 4.871 1.00 0.00 H new ATOM 76 N SER A 7 21.044 -0.694 3.815 1.00 0.00 N ATOM 77 CA SER A 7 20.540 0.671 3.759 1.00 0.00 C ATOM 78 C SER A 7 19.258 0.805 4.574 1.00 0.00 C ATOM 79 O SER A 7 18.827 -0.143 5.233 1.00 0.00 O ATOM 80 CB SER A 7 20.266 1.067 2.308 1.00 0.00 C ATOM 81 OG SER A 7 20.967 0.185 1.441 1.00 0.00 O ATOM 0 H SER A 7 21.139 -1.150 2.908 1.00 0.00 H new ATOM 0 HA SER A 7 21.296 1.333 4.181 1.00 0.00 H new ATOM 0 HB2 SER A 7 19.196 1.024 2.103 1.00 0.00 H new ATOM 0 HB3 SER A 7 20.583 2.095 2.133 1.00 0.00 H new ATOM 0 HG SER A 7 21.896 0.102 1.741 1.00 0.00 H new ATOM 87 N PRO A 8 18.647 1.957 4.538 1.00 0.00 N ATOM 88 CA PRO A 8 17.381 2.224 5.285 1.00 0.00 C ATOM 89 C PRO A 8 16.307 1.187 4.973 1.00 0.00 C ATOM 90 O PRO A 8 15.552 0.776 5.854 1.00 0.00 O ATOM 91 CB PRO A 8 16.953 3.612 4.797 1.00 0.00 C ATOM 92 CG PRO A 8 18.198 4.260 4.291 1.00 0.00 C ATOM 93 CD PRO A 8 19.097 3.134 3.782 1.00 0.00 C ATOM 0 HA PRO A 8 17.525 2.174 6.364 1.00 0.00 H new ATOM 0 HB2 PRO A 8 16.202 3.537 4.010 1.00 0.00 H new ATOM 0 HB3 PRO A 8 16.510 4.193 5.606 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.971 4.966 3.492 1.00 0.00 H new ATOM 0 HG3 PRO A 8 18.692 4.823 5.083 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.984 2.987 2.708 1.00 0.00 H new ATOM 0 HD3 PRO A 8 20.150 3.349 3.965 1.00 0.00 H new ATOM 101 N GLY A 9 16.246 0.768 3.713 1.00 0.00 N ATOM 102 CA GLY A 9 15.260 -0.223 3.295 1.00 0.00 C ATOM 103 C GLY A 9 14.113 0.432 2.534 1.00 0.00 C ATOM 104 O GLY A 9 13.943 1.650 2.574 1.00 0.00 O ATOM 0 H GLY A 9 16.862 1.096 2.969 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.738 -0.973 2.664 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.870 -0.744 4.169 1.00 0.00 H new ATOM 117 N ALA A 11 13.591 1.813 0.044 1.00 0.00 N ATOM 118 CA ALA A 11 13.919 3.153 -0.410 1.00 0.00 C ATOM 119 C ALA A 11 14.006 3.186 -1.930 1.00 0.00 C ATOM 120 O ALA A 11 15.092 3.302 -2.498 1.00 0.00 O ATOM 121 CB ALA A 11 15.252 3.600 0.195 1.00 0.00 C ATOM 0 HA ALA A 11 13.133 3.835 -0.085 1.00 0.00 H new ATOM 0 HB1 ALA A 11 15.490 4.606 -0.151 1.00 0.00 H new ATOM 0 HB2 ALA A 11 15.177 3.599 1.282 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.040 2.914 -0.115 1.00 0.00 H new ATOM 127 N PRO A 12 12.885 3.091 -2.593 1.00 0.00 N ATOM 128 CA PRO A 12 12.828 3.116 -4.082 1.00 0.00 C ATOM 129 C PRO A 12 13.386 4.421 -4.627 1.00 0.00 C ATOM 130 O PRO A 12 13.282 5.466 -3.985 1.00 0.00 O ATOM 131 CB PRO A 12 11.335 2.975 -4.404 1.00 0.00 C ATOM 132 CG PRO A 12 10.617 3.328 -3.143 1.00 0.00 C ATOM 133 CD PRO A 12 11.550 2.949 -1.997 1.00 0.00 C ATOM 0 HA PRO A 12 13.427 2.326 -4.536 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.045 3.639 -5.219 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.096 1.959 -4.720 1.00 0.00 H new ATOM 0 HG2 PRO A 12 10.380 4.392 -3.116 1.00 0.00 H new ATOM 0 HG3 PRO A 12 9.673 2.789 -3.070 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.420 3.607 -1.137 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.370 1.932 -1.650 1.00 0.00 H new ATOM 153 N ASN A 14 15.914 5.442 -4.365 1.00 0.00 N ATOM 154 CA ASN A 14 16.729 5.950 -3.271 1.00 0.00 C ATOM 155 C ASN A 14 17.902 5.014 -3.000 1.00 0.00 C ATOM 156 O ASN A 14 18.217 4.718 -1.850 1.00 0.00 O ATOM 157 CB ASN A 14 15.872 6.076 -2.011 1.00 0.00 C ATOM 158 CG ASN A 14 16.338 7.265 -1.179 1.00 0.00 C ATOM 159 OD1 ASN A 14 16.685 7.107 -0.009 1.00 0.00 O ATOM 160 ND2 ASN A 14 16.364 8.455 -1.714 1.00 0.00 N ATOM 0 HA ASN A 14 17.119 6.929 -3.549 1.00 0.00 H new ATOM 0 HB2 ASN A 14 14.825 6.202 -2.285 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.940 5.161 -1.422 1.00 0.00 H new ATOM 0 HD21 ASN A 14 16.672 9.256 -1.162 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.076 8.585 -2.684 1.00 0.00 H new ATOM 167 N ASP A 15 18.540 4.547 -4.064 1.00 0.00 N ATOM 168 CA ASP A 15 19.675 3.644 -3.922 1.00 0.00 C ATOM 169 C ASP A 15 20.179 3.196 -5.292 1.00 0.00 C ATOM 170 O ASP A 15 20.644 4.015 -6.083 1.00 0.00 O ATOM 171 CB ASP A 15 19.276 2.425 -3.087 1.00 0.00 C ATOM 172 CG ASP A 15 20.490 1.532 -2.854 1.00 0.00 C ATOM 173 OD1 ASP A 15 21.523 1.805 -3.443 1.00 0.00 O ATOM 174 OD2 ASP A 15 20.370 0.590 -2.088 1.00 0.00 O1- ATOM 0 H ASP A 15 18.295 4.775 -5.027 1.00 0.00 H new ATOM 0 HA ASP A 15 20.479 4.177 -3.413 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.863 2.748 -2.131 1.00 0.00 H new ATOM 0 HB3 ASP A 15 18.494 1.864 -3.599 1.00 0.00 H new ATOM 179 N TYR A 16 20.084 1.891 -5.557 1.00 0.00 N ATOM 180 CA TYR A 16 20.531 1.327 -6.831 1.00 0.00 C ATOM 181 C TYR A 16 21.292 2.359 -7.656 1.00 0.00 C ATOM 182 O TYR A 16 22.524 2.391 -7.646 1.00 0.00 O ATOM 183 CB TYR A 16 19.323 0.829 -7.626 1.00 0.00 C ATOM 184 CG TYR A 16 19.471 -0.650 -7.896 1.00 0.00 C ATOM 185 CD1 TYR A 16 18.693 -1.573 -7.186 1.00 0.00 C ATOM 186 CD2 TYR A 16 20.387 -1.097 -8.855 1.00 0.00 C ATOM 187 CE1 TYR A 16 18.832 -2.943 -7.435 1.00 0.00 C ATOM 188 CE2 TYR A 16 20.525 -2.468 -9.104 1.00 0.00 C ATOM 189 CZ TYR A 16 19.749 -3.391 -8.394 1.00 0.00 C ATOM 190 OH TYR A 16 19.887 -4.742 -8.638 1.00 0.00 O ATOM 0 H TYR A 16 19.701 1.206 -4.906 1.00 0.00 H new ATOM 0 HA TYR A 16 21.203 0.496 -6.617 1.00 0.00 H new ATOM 0 HB2 TYR A 16 18.405 1.018 -7.069 1.00 0.00 H new ATOM 0 HB3 TYR A 16 19.243 1.375 -8.566 1.00 0.00 H new ATOM 0 HD1 TYR A 16 17.986 -1.228 -6.446 1.00 0.00 H new ATOM 0 HD2 TYR A 16 20.987 -0.385 -9.403 1.00 0.00 H new ATOM 0 HE1 TYR A 16 18.232 -3.655 -6.888 1.00 0.00 H new ATOM 0 HE2 TYR A 16 21.231 -2.813 -9.845 1.00 0.00 H new ATOM 0 HH TYR A 16 20.564 -4.881 -9.333 1.00 0.00 H new ATOM 200 N LYS A 17 20.552 3.202 -8.366 1.00 0.00 N ATOM 201 CA LYS A 17 21.166 4.236 -9.192 1.00 0.00 C ATOM 202 C LYS A 17 20.396 5.547 -9.065 1.00 0.00 C ATOM 203 O LYS A 17 20.360 6.349 -9.998 1.00 0.00 O ATOM 204 CB LYS A 17 21.195 3.786 -10.653 1.00 0.00 C ATOM 205 CG LYS A 17 22.172 2.617 -10.799 1.00 0.00 C ATOM 206 CD LYS A 17 22.178 2.128 -12.248 1.00 0.00 C ATOM 207 CE LYS A 17 23.103 0.915 -12.371 1.00 0.00 C ATOM 208 NZ LYS A 17 24.488 1.310 -11.986 1.00 0.00 N1+ ATOM 0 H LYS A 17 19.532 3.191 -8.387 1.00 0.00 H new ATOM 0 HA LYS A 17 22.187 4.398 -8.847 1.00 0.00 H new ATOM 0 HB2 LYS A 17 20.198 3.484 -10.973 1.00 0.00 H new ATOM 0 HB3 LYS A 17 21.500 4.613 -11.295 1.00 0.00 H new ATOM 0 HG2 LYS A 17 23.174 2.930 -10.506 1.00 0.00 H new ATOM 0 HG3 LYS A 17 21.884 1.804 -10.132 1.00 0.00 H new ATOM 0 HD2 LYS A 17 21.167 1.862 -12.558 1.00 0.00 H new ATOM 0 HD3 LYS A 17 22.515 2.925 -12.911 1.00 0.00 H new ATOM 0 HE2 LYS A 17 22.751 0.108 -11.728 1.00 0.00 H new ATOM 0 HE3 LYS A 17 23.091 0.537 -13.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 25.166 0.625 -12.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 24.696 2.257 -12.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 24.569 1.325 -10.949 1.00 0.00 H new ATOM 222 N CYS A 18 19.782 5.756 -7.904 1.00 0.00 N ATOM 223 CA CYS A 18 19.013 6.973 -7.664 1.00 0.00 C ATOM 224 C CYS A 18 19.800 7.952 -6.806 1.00 0.00 C ATOM 225 O CYS A 18 20.218 9.010 -7.274 1.00 0.00 O ATOM 226 CB CYS A 18 17.707 6.630 -6.954 1.00 0.00 C ATOM 227 SG CYS A 18 16.355 6.629 -8.162 1.00 0.00 S ATOM 0 H CYS A 18 19.801 5.104 -7.120 1.00 0.00 H new ATOM 0 HA CYS A 18 18.803 7.436 -8.628 1.00 0.00 H new ATOM 0 HB2 CYS A 18 17.784 5.653 -6.476 1.00 0.00 H new ATOM 0 HB3 CYS A 18 17.506 7.356 -6.166 1.00 0.00 H new ATOM 0 HG CYS A 18 15.239 6.335 -7.564 1.00 0.00 H new ATOM 244 N LYS A 20 21.829 7.078 -2.938 1.00 0.00 N ATOM 245 CA LYS A 20 21.982 6.422 -1.643 1.00 0.00 C ATOM 246 C LYS A 20 23.052 5.340 -1.722 1.00 0.00 C ATOM 247 O LYS A 20 24.242 5.613 -1.563 1.00 0.00 O ATOM 248 CB LYS A 20 20.660 5.795 -1.185 1.00 0.00 C ATOM 249 CG LYS A 20 20.038 6.661 -0.085 1.00 0.00 C ATOM 250 CD LYS A 20 18.939 5.872 0.630 1.00 0.00 C ATOM 251 CE LYS A 20 18.388 6.701 1.791 1.00 0.00 C ATOM 252 NZ LYS A 20 19.399 6.750 2.886 1.00 0.00 N1+ ATOM 0 HA LYS A 20 22.282 7.179 -0.919 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.974 5.711 -2.028 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.834 4.785 -0.813 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.804 6.966 0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.624 7.572 -0.516 1.00 0.00 H new ATOM 0 HD2 LYS A 20 18.139 5.628 -0.069 1.00 0.00 H new ATOM 0 HD3 LYS A 20 19.337 4.927 1.001 1.00 0.00 H new ATOM 0 HE2 LYS A 20 18.153 7.710 1.453 1.00 0.00 H new ATOM 0 HE3 LYS A 20 17.460 6.263 2.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 18.920 6.919 3.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 19.910 5.845 2.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 20.073 7.520 2.702 1.00 0.00 H new ATOM 266 N GLY A 21 22.616 4.113 -1.974 1.00 0.00 N ATOM 267 CA GLY A 21 23.535 2.986 -2.076 1.00 0.00 C ATOM 268 C GLY A 21 23.100 1.844 -1.161 1.00 0.00 C ATOM 269 O GLY A 21 22.915 2.037 0.040 1.00 0.00 O ATOM 0 H GLY A 21 21.634 3.872 -2.111 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.574 2.636 -3.108 1.00 0.00 H new ATOM 0 HA3 GLY A 21 24.542 3.307 -1.810 1.00 0.00 H new ATOM 273 N ARG A 22 22.936 0.657 -1.738 1.00 0.00 N ATOM 274 CA ARG A 22 22.519 -0.507 -0.963 1.00 0.00 C ATOM 275 C ARG A 22 23.569 -0.861 0.085 1.00 0.00 C ATOM 276 O ARG A 22 23.237 -1.166 1.230 1.00 0.00 O ATOM 277 CB ARG A 22 22.301 -1.703 -1.892 1.00 0.00 C ATOM 278 CG ARG A 22 21.777 -2.891 -1.083 1.00 0.00 C ATOM 279 CD ARG A 22 21.526 -4.073 -2.021 1.00 0.00 C ATOM 280 NE ARG A 22 22.783 -4.535 -2.595 1.00 0.00 N ATOM 281 CZ ARG A 22 22.809 -5.497 -3.510 1.00 0.00 C ATOM 282 NH1 ARG A 22 21.694 -6.047 -3.910 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 23.948 -5.893 -4.009 1.00 0.00 N ATOM 0 H ARG A 22 23.084 0.476 -2.731 1.00 0.00 H new ATOM 0 HA ARG A 22 21.585 -0.264 -0.456 1.00 0.00 H new ATOM 0 HB2 ARG A 22 21.591 -1.442 -2.677 1.00 0.00 H new ATOM 0 HB3 ARG A 22 23.236 -1.969 -2.384 1.00 0.00 H new ATOM 0 HG2 ARG A 22 22.499 -3.169 -0.315 1.00 0.00 H new ATOM 0 HG3 ARG A 22 20.855 -2.617 -0.570 1.00 0.00 H new ATOM 0 HD2 ARG A 22 21.047 -4.885 -1.474 1.00 0.00 H new ATOM 0 HD3 ARG A 22 20.842 -3.777 -2.816 1.00 0.00 H new ATOM 0 HE ARG A 22 23.659 -4.112 -2.288 1.00 0.00 H new ATOM 0 HH11 ARG A 22 20.804 -5.738 -3.520 1.00 0.00 H new ATOM 0 HH12 ARG A 22 21.713 -6.786 -4.613 1.00 0.00 H new ATOM 0 HH21 ARG A 22 24.819 -5.464 -3.696 1.00 0.00 H new ATOM 0 HH22 ARG A 22 23.968 -6.632 -4.712 1.00 0.00 H new ATOM 297 N GLY A 23 24.835 -0.820 -0.315 1.00 0.00 N ATOM 298 CA GLY A 23 25.925 -1.140 0.600 1.00 0.00 C ATOM 299 C GLY A 23 27.121 -0.222 0.365 1.00 0.00 C ATOM 300 O GLY A 23 27.009 0.998 0.480 1.00 0.00 O ATOM 0 H GLY A 23 25.131 -0.571 -1.259 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.582 -1.040 1.630 1.00 0.00 H new ATOM 0 HA3 GLY A 23 26.226 -2.179 0.464 1.00 0.00 H new ATOM 304 N PRO A 24 28.255 -0.785 0.041 1.00 0.00 N ATOM 305 CA PRO A 24 29.500 -0.003 -0.213 1.00 0.00 C ATOM 306 C PRO A 24 29.284 1.096 -1.254 1.00 0.00 C ATOM 307 O PRO A 24 29.818 2.197 -1.126 1.00 0.00 O ATOM 308 CB PRO A 24 30.494 -1.048 -0.727 1.00 0.00 C ATOM 309 CG PRO A 24 29.994 -2.357 -0.215 1.00 0.00 C ATOM 310 CD PRO A 24 28.476 -2.231 -0.114 1.00 0.00 C ATOM 0 HA PRO A 24 29.846 0.513 0.683 1.00 0.00 H new ATOM 0 HB2 PRO A 24 30.540 -1.044 -1.816 1.00 0.00 H new ATOM 0 HB3 PRO A 24 31.501 -0.843 -0.365 1.00 0.00 H new ATOM 0 HG2 PRO A 24 30.272 -3.168 -0.887 1.00 0.00 H new ATOM 0 HG3 PRO A 24 30.430 -2.585 0.758 1.00 0.00 H new ATOM 0 HD2 PRO A 24 27.982 -2.618 -1.005 1.00 0.00 H new ATOM 0 HD3 PRO A 24 28.084 -2.789 0.736 1.00 0.00 H new ATOM 318 N GLY A 25 28.499 0.785 -2.280 1.00 0.00 N ATOM 319 CA GLY A 25 28.220 1.754 -3.334 1.00 0.00 C ATOM 320 C GLY A 25 27.119 1.251 -4.261 1.00 0.00 C ATOM 321 O GLY A 25 27.206 0.149 -4.803 1.00 0.00 O ATOM 0 H GLY A 25 28.048 -0.122 -2.404 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.921 2.704 -2.890 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.127 1.942 -3.909 1.00 0.00 H new ATOM 325 N GLY A 26 26.084 2.066 -4.441 1.00 0.00 N ATOM 326 CA GLY A 26 24.969 1.695 -5.306 1.00 0.00 C ATOM 327 C GLY A 26 24.595 2.845 -6.233 1.00 0.00 C ATOM 328 O GLY A 26 24.800 2.772 -7.446 1.00 0.00 O ATOM 0 H GLY A 26 25.994 2.982 -4.002 1.00 0.00 H new ATOM 0 HA2 GLY A 26 25.237 0.819 -5.896 1.00 0.00 H new ATOM 0 HA3 GLY A 26 24.108 1.418 -4.698 1.00 0.00 H new ATOM 332 N CYS A 27 24.046 3.906 -5.654 1.00 0.00 N ATOM 333 CA CYS A 27 23.644 5.071 -6.434 1.00 0.00 C ATOM 334 C CYS A 27 24.859 5.770 -7.032 1.00 0.00 C ATOM 335 O CYS A 27 25.521 5.235 -7.923 1.00 0.00 O ATOM 336 CB CYS A 27 22.891 6.054 -5.548 1.00 0.00 C ATOM 337 SG CYS A 27 22.485 7.530 -6.514 1.00 0.00 S ATOM 0 H CYS A 27 23.869 3.984 -4.652 1.00 0.00 H new ATOM 0 HA CYS A 27 22.998 4.730 -7.243 1.00 0.00 H new ATOM 0 HB2 CYS A 27 21.981 5.593 -5.164 1.00 0.00 H new ATOM 0 HB3 CYS A 27 23.499 6.325 -4.685 1.00 0.00 H new ATOM 0 HG CYS A 27 22.072 8.470 -5.717 1.00 0.00 H new