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+ 143:sc= 0.0627 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= -0.567 USER MOD Single : A 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 45:sc= 0.783 USER MOD Single : A 14 ASN : amide:sc= -5.38! C(o=-5.4!,f=-2.7!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 161:sc= -0.0565 (180deg=-0.513) USER MOD Single : A 18 CYS SG : rot 117:sc= 0.266 USER MOD Single : A 20 LYS NZ :NH3+ -166:sc= -0.0119 (180deg=-0.259) USER MOD Single : A 27 CYS SG : rot -140:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.699 -8.758 0.207 1.00 0.00 N ATOM 2 CA CYS A 1 15.071 -7.338 0.465 1.00 0.00 C ATOM 3 C CYS A 1 14.334 -6.430 -0.515 1.00 0.00 C ATOM 4 O CYS A 1 14.036 -6.828 -1.641 1.00 0.00 O ATOM 5 CB CYS A 1 16.580 -7.171 0.292 1.00 0.00 C ATOM 6 SG CYS A 1 17.016 -5.426 0.477 1.00 0.00 S ATOM 0 H1 CYS A 1 15.531 -9.366 0.348 1.00 0.00 H new ATOM 0 H2 CYS A 1 13.946 -9.044 0.864 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.360 -8.856 -0.771 1.00 0.00 H new ATOM 0 HA CYS A 1 14.792 -7.066 1.483 1.00 0.00 H new ATOM 0 HB2 CYS A 1 17.111 -7.770 1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.887 -7.532 -0.690 1.00 0.00 H new ATOM 0 HG CYS A 1 18.300 -5.282 0.332 1.00 0.00 H new ATOM 13 N CYS A 2 14.046 -5.207 -0.077 1.00 0.00 N ATOM 14 CA CYS A 2 13.347 -4.247 -0.924 1.00 0.00 C ATOM 15 C CYS A 2 14.305 -3.625 -1.934 1.00 0.00 C ATOM 16 O CYS A 2 14.267 -3.949 -3.121 1.00 0.00 O ATOM 17 CB CYS A 2 12.732 -3.142 -0.060 1.00 0.00 C ATOM 18 SG CYS A 2 11.213 -2.539 -0.836 1.00 0.00 S ATOM 0 H CYS A 2 14.284 -4.860 0.852 1.00 0.00 H new ATOM 0 HA CYS A 2 12.559 -4.773 -1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.516 -3.524 0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.441 -2.323 0.060 1.00 0.00 H new ATOM 0 HG CYS A 2 10.692 -1.603 -0.100 1.00 0.00 H new ATOM 23 N ILE A 3 15.163 -2.729 -1.454 1.00 0.00 N ATOM 24 CA ILE A 3 16.128 -2.069 -2.323 1.00 0.00 C ATOM 25 C ILE A 3 17.518 -2.649 -2.107 1.00 0.00 C ATOM 26 O ILE A 3 18.523 -1.987 -2.352 1.00 0.00 O ATOM 27 CB ILE A 3 16.150 -0.564 -2.046 1.00 0.00 C ATOM 28 CG1 ILE A 3 16.909 0.151 -3.167 1.00 0.00 C ATOM 29 CG2 ILE A 3 16.849 -0.298 -0.710 1.00 0.00 C ATOM 30 CD1 ILE A 3 16.167 -0.044 -4.492 1.00 0.00 C ATOM 0 H ILE A 3 15.209 -2.446 -0.475 1.00 0.00 H new ATOM 0 HA ILE A 3 15.829 -2.237 -3.358 1.00 0.00 H new ATOM 0 HB ILE A 3 15.127 -0.190 -2.002 1.00 0.00 H new ATOM 0 HG12 ILE A 3 16.997 1.214 -2.940 1.00 0.00 H new ATOM 0 HG13 ILE A 3 17.922 -0.244 -3.244 1.00 0.00 H new ATOM 0 HG21 ILE A 3 16.864 0.774 -0.514 1.00 0.00 H new ATOM 0 HG22 ILE A 3 16.310 -0.806 0.090 1.00 0.00 H new ATOM 0 HG23 ILE A 3 17.872 -0.673 -0.753 1.00 0.00 H new ATOM 0 HD11 ILE A 3 16.707 0.465 -5.290 1.00 0.00 H new ATOM 0 HD12 ILE A 3 16.102 -1.108 -4.719 1.00 0.00 H new ATOM 0 HD13 ILE A 3 15.163 0.372 -4.411 1.00 0.00 H new ATOM 54 N GLY A 5 19.570 -2.544 -0.247 1.00 0.00 N ATOM 55 CA GLY A 5 20.512 -1.493 0.120 1.00 0.00 C ATOM 56 C GLY A 5 21.428 -1.948 1.248 1.00 0.00 C ATOM 57 O GLY A 5 22.010 -3.032 1.191 1.00 0.00 O ATOM 0 HA2 GLY A 5 21.109 -1.216 -0.749 1.00 0.00 H new ATOM 0 HA3 GLY A 5 19.965 -0.602 0.428 1.00 0.00 H new ATOM 61 N GLU A 6 21.552 -1.114 2.274 1.00 0.00 N ATOM 62 CA GLU A 6 22.401 -1.442 3.413 1.00 0.00 C ATOM 63 C GLU A 6 21.714 -1.064 4.721 1.00 0.00 C ATOM 64 O GLU A 6 22.300 -1.183 5.796 1.00 0.00 O ATOM 65 CB GLU A 6 23.735 -0.704 3.299 1.00 0.00 C ATOM 66 CG GLU A 6 24.502 -1.221 2.082 1.00 0.00 C ATOM 67 CD GLU A 6 24.841 -2.698 2.268 1.00 0.00 C ATOM 68 OE1 GLU A 6 24.820 -3.151 3.401 1.00 0.00 O ATOM 69 OE2 GLU A 6 25.114 -3.352 1.276 1.00 0.00 O1- ATOM 0 H GLU A 6 21.080 -0.213 2.341 1.00 0.00 H new ATOM 0 HA GLU A 6 22.581 -2.517 3.411 1.00 0.00 H new ATOM 0 HB2 GLU A 6 23.563 0.368 3.205 1.00 0.00 H new ATOM 0 HB3 GLU A 6 24.324 -0.854 4.204 1.00 0.00 H new ATOM 0 HG2 GLU A 6 23.904 -1.087 1.181 1.00 0.00 H new ATOM 0 HG3 GLU A 6 25.417 -0.644 1.946 1.00 0.00 H new ATOM 76 N SER A 7 20.469 -0.608 4.621 1.00 0.00 N ATOM 77 CA SER A 7 19.714 -0.217 5.805 1.00 0.00 C ATOM 78 C SER A 7 18.238 -0.043 5.470 1.00 0.00 C ATOM 79 O SER A 7 17.391 -0.806 5.935 1.00 0.00 O ATOM 80 CB SER A 7 20.266 1.090 6.370 1.00 0.00 C ATOM 81 OG SER A 7 21.185 0.800 7.415 1.00 0.00 O ATOM 0 H SER A 7 19.966 -0.501 3.740 1.00 0.00 H new ATOM 0 HA SER A 7 19.815 -1.006 6.550 1.00 0.00 H new ATOM 0 HB2 SER A 7 20.761 1.659 5.583 1.00 0.00 H new ATOM 0 HB3 SER A 7 19.452 1.709 6.748 1.00 0.00 H new ATOM 0 HG SER A 7 21.778 0.072 7.136 1.00 0.00 H new ATOM 87 N PRO A 8 17.919 0.945 4.677 1.00 0.00 N ATOM 88 CA PRO A 8 16.516 1.232 4.272 1.00 0.00 C ATOM 89 C PRO A 8 15.964 0.177 3.321 1.00 0.00 C ATOM 90 O PRO A 8 16.708 -0.444 2.562 1.00 0.00 O ATOM 91 CB PRO A 8 16.606 2.599 3.593 1.00 0.00 C ATOM 92 CG PRO A 8 18.009 2.700 3.099 1.00 0.00 C ATOM 93 CD PRO A 8 18.867 1.893 4.073 1.00 0.00 C ATOM 0 HA PRO A 8 15.833 1.223 5.122 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.893 2.678 2.772 1.00 0.00 H new ATOM 0 HB3 PRO A 8 16.377 3.402 4.293 1.00 0.00 H new ATOM 0 HG2 PRO A 8 18.094 2.305 2.087 1.00 0.00 H new ATOM 0 HG3 PRO A 8 18.335 3.740 3.064 1.00 0.00 H new ATOM 0 HD2 PRO A 8 19.676 1.375 3.558 1.00 0.00 H new ATOM 0 HD3 PRO A 8 19.326 2.533 4.826 1.00 0.00 H new ATOM 101 N GLY A 9 14.654 -0.016 3.371 1.00 0.00 N ATOM 102 CA GLY A 9 13.999 -0.996 2.514 1.00 0.00 C ATOM 103 C GLY A 9 13.665 -0.391 1.157 1.00 0.00 C ATOM 104 O GLY A 9 14.539 0.135 0.468 1.00 0.00 O ATOM 0 H GLY A 9 14.025 0.491 3.993 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.648 -1.861 2.381 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.087 -1.352 2.993 1.00 0.00 H new ATOM 117 N ALA A 11 13.207 2.093 -0.041 1.00 0.00 N ATOM 118 CA ALA A 11 14.082 3.212 -0.359 1.00 0.00 C ATOM 119 C ALA A 11 14.033 3.521 -1.845 1.00 0.00 C ATOM 120 O ALA A 11 15.028 3.390 -2.558 1.00 0.00 O ATOM 121 CB ALA A 11 15.515 2.896 0.056 1.00 0.00 C ATOM 0 HA ALA A 11 13.736 4.086 0.193 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.159 3.741 -0.187 1.00 0.00 H new ATOM 0 HB2 ALA A 11 15.550 2.710 1.129 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.861 2.011 -0.477 1.00 0.00 H new ATOM 127 N PRO A 12 12.893 3.935 -2.313 1.00 0.00 N ATOM 128 CA PRO A 12 12.693 4.287 -3.744 1.00 0.00 C ATOM 129 C PRO A 12 13.717 5.318 -4.200 1.00 0.00 C ATOM 130 O PRO A 12 14.008 6.274 -3.481 1.00 0.00 O ATOM 131 CB PRO A 12 11.279 4.870 -3.792 1.00 0.00 C ATOM 132 CG PRO A 12 10.591 4.385 -2.556 1.00 0.00 C ATOM 133 CD PRO A 12 11.672 4.100 -1.520 1.00 0.00 C ATOM 0 HA PRO A 12 12.816 3.428 -4.404 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.307 5.959 -3.821 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.751 4.541 -4.687 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.892 5.135 -2.186 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.012 3.485 -2.766 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.767 4.919 -0.808 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.446 3.202 -0.945 1.00 0.00 H new ATOM 153 N ASN A 14 16.255 5.684 -3.732 1.00 0.00 N ATOM 154 CA ASN A 14 17.093 6.000 -2.584 1.00 0.00 C ATOM 155 C ASN A 14 18.362 5.152 -2.595 1.00 0.00 C ATOM 156 O ASN A 14 19.436 5.618 -2.218 1.00 0.00 O ATOM 157 CB ASN A 14 16.316 5.745 -1.290 1.00 0.00 C ATOM 158 CG ASN A 14 17.250 5.878 -0.091 1.00 0.00 C ATOM 159 OD1 ASN A 14 17.458 6.982 0.413 1.00 0.00 O ATOM 160 ND2 ASN A 14 17.833 4.816 0.394 1.00 0.00 N ATOM 0 HA ASN A 14 17.375 7.051 -2.640 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.494 6.455 -1.203 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.875 4.748 -1.310 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.462 4.899 1.192 1.00 0.00 H new ATOM 0 HD22 ASN A 14 17.659 3.902 -0.025 1.00 0.00 H new ATOM 167 N ASP A 15 18.223 3.900 -3.022 1.00 0.00 N ATOM 168 CA ASP A 15 19.357 2.984 -3.068 1.00 0.00 C ATOM 169 C ASP A 15 19.270 2.077 -4.289 1.00 0.00 C ATOM 170 O ASP A 15 18.187 1.836 -4.822 1.00 0.00 O ATOM 171 CB ASP A 15 19.382 2.132 -1.799 1.00 0.00 C ATOM 172 CG ASP A 15 19.900 2.954 -0.625 1.00 0.00 C ATOM 173 OD1 ASP A 15 20.343 4.068 -0.856 1.00 0.00 O ATOM 174 OD2 ASP A 15 19.846 2.459 0.490 1.00 0.00 O1- ATOM 0 H ASP A 15 17.341 3.499 -3.340 1.00 0.00 H new ATOM 0 HA ASP A 15 20.273 3.571 -3.135 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.380 1.763 -1.580 1.00 0.00 H new ATOM 0 HB3 ASP A 15 20.017 1.259 -1.950 1.00 0.00 H new ATOM 179 N TYR A 16 20.420 1.575 -4.723 1.00 0.00 N ATOM 180 CA TYR A 16 20.470 0.690 -5.878 1.00 0.00 C ATOM 181 C TYR A 16 20.442 1.498 -7.171 1.00 0.00 C ATOM 182 O TYR A 16 19.402 1.620 -7.817 1.00 0.00 O ATOM 183 CB TYR A 16 19.287 -0.277 -5.850 1.00 0.00 C ATOM 184 CG TYR A 16 19.789 -1.691 -6.025 1.00 0.00 C ATOM 185 CD1 TYR A 16 19.824 -2.562 -4.931 1.00 0.00 C ATOM 186 CD2 TYR A 16 20.221 -2.131 -7.283 1.00 0.00 C ATOM 187 CE1 TYR A 16 20.289 -3.872 -5.090 1.00 0.00 C ATOM 188 CE2 TYR A 16 20.687 -3.442 -7.443 1.00 0.00 C ATOM 189 CZ TYR A 16 20.722 -4.312 -6.347 1.00 0.00 C ATOM 190 OH TYR A 16 21.180 -5.604 -6.505 1.00 0.00 O ATOM 0 H TYR A 16 21.326 1.765 -4.294 1.00 0.00 H new ATOM 0 HA TYR A 16 21.400 0.122 -5.837 1.00 0.00 H new ATOM 0 HB2 TYR A 16 18.750 -0.184 -4.906 1.00 0.00 H new ATOM 0 HB3 TYR A 16 18.582 -0.029 -6.643 1.00 0.00 H new ATOM 0 HD1 TYR A 16 19.491 -2.222 -3.961 1.00 0.00 H new ATOM 0 HD2 TYR A 16 20.195 -1.460 -8.129 1.00 0.00 H new ATOM 0 HE1 TYR A 16 20.314 -4.543 -4.244 1.00 0.00 H new ATOM 0 HE2 TYR A 16 21.020 -3.782 -8.413 1.00 0.00 H new ATOM 0 HH TYR A 16 21.440 -5.747 -7.439 1.00 0.00 H new ATOM 200 N LYS A 17 21.594 2.045 -7.539 1.00 0.00 N ATOM 201 CA LYS A 17 21.697 2.838 -8.758 1.00 0.00 C ATOM 202 C LYS A 17 20.923 4.147 -8.619 1.00 0.00 C ATOM 203 O LYS A 17 20.971 5.000 -9.506 1.00 0.00 O ATOM 204 CB LYS A 17 21.151 2.039 -9.943 1.00 0.00 C ATOM 205 CG LYS A 17 22.067 0.842 -10.214 1.00 0.00 C ATOM 206 CD LYS A 17 21.512 0.027 -11.383 1.00 0.00 C ATOM 207 CE LYS A 17 22.471 -1.121 -11.702 1.00 0.00 C ATOM 208 NZ LYS A 17 22.571 -2.025 -10.521 1.00 0.00 N1+ ATOM 0 H LYS A 17 22.465 1.955 -7.015 1.00 0.00 H new ATOM 0 HA LYS A 17 22.747 3.073 -8.930 1.00 0.00 H new ATOM 0 HB2 LYS A 17 20.139 1.695 -9.729 1.00 0.00 H new ATOM 0 HB3 LYS A 17 21.092 2.673 -10.827 1.00 0.00 H new ATOM 0 HG2 LYS A 17 23.075 1.187 -10.444 1.00 0.00 H new ATOM 0 HG3 LYS A 17 22.139 0.217 -9.324 1.00 0.00 H new ATOM 0 HD2 LYS A 17 20.527 -0.366 -11.131 1.00 0.00 H new ATOM 0 HD3 LYS A 17 21.386 0.665 -12.258 1.00 0.00 H new ATOM 0 HE2 LYS A 17 22.115 -1.676 -12.570 1.00 0.00 H new ATOM 0 HE3 LYS A 17 23.455 -0.727 -11.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 22.945 -2.948 -10.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 23.210 -1.606 -9.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 21.628 -2.153 -10.101 1.00 0.00 H new ATOM 222 N CYS A 18 20.215 4.306 -7.502 1.00 0.00 N ATOM 223 CA CYS A 18 19.444 5.524 -7.272 1.00 0.00 C ATOM 224 C CYS A 18 20.365 6.734 -7.157 1.00 0.00 C ATOM 225 O CYS A 18 20.096 7.787 -7.736 1.00 0.00 O ATOM 226 CB CYS A 18 18.630 5.396 -5.986 1.00 0.00 C ATOM 227 SG CYS A 18 17.298 4.195 -6.222 1.00 0.00 S ATOM 0 H CYS A 18 20.160 3.617 -6.752 1.00 0.00 H new ATOM 0 HA CYS A 18 18.775 5.663 -8.121 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.275 5.081 -5.166 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.214 6.365 -5.710 1.00 0.00 H new ATOM 0 HG CYS A 18 17.467 3.194 -5.410 1.00 0.00 H new ATOM 244 N LYS A 20 21.812 7.569 -3.867 1.00 0.00 N ATOM 245 CA LYS A 20 21.583 8.128 -2.537 1.00 0.00 C ATOM 246 C LYS A 20 21.823 7.076 -1.455 1.00 0.00 C ATOM 247 O LYS A 20 20.880 6.592 -0.830 1.00 0.00 O ATOM 248 CB LYS A 20 20.149 8.651 -2.432 1.00 0.00 C ATOM 249 CG LYS A 20 20.167 10.080 -1.887 1.00 0.00 C ATOM 250 CD LYS A 20 18.753 10.667 -1.937 1.00 0.00 C ATOM 251 CE LYS A 20 18.788 12.124 -1.474 1.00 0.00 C ATOM 252 NZ LYS A 20 19.129 12.176 -0.023 1.00 0.00 N1+ ATOM 0 HA LYS A 20 22.284 8.949 -2.386 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.670 8.630 -3.411 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.563 8.007 -1.776 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.537 10.084 -0.862 1.00 0.00 H new ATOM 0 HG3 LYS A 20 20.848 10.696 -2.475 1.00 0.00 H new ATOM 0 HD2 LYS A 20 18.358 10.606 -2.951 1.00 0.00 H new ATOM 0 HD3 LYS A 20 18.085 10.088 -1.300 1.00 0.00 H new ATOM 0 HE2 LYS A 20 19.524 12.683 -2.052 1.00 0.00 H new ATOM 0 HE3 LYS A 20 17.821 12.596 -1.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 18.924 13.126 0.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 18.562 11.473 0.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 20.140 11.965 0.104 1.00 0.00 H new ATOM 266 N GLY A 21 23.088 6.730 -1.235 1.00 0.00 N ATOM 267 CA GLY A 21 23.429 5.737 -0.222 1.00 0.00 C ATOM 268 C GLY A 21 24.912 5.801 0.137 1.00 0.00 C ATOM 269 O GLY A 21 25.767 5.954 -0.735 1.00 0.00 O ATOM 0 H GLY A 21 23.886 7.118 -1.738 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.828 5.904 0.672 1.00 0.00 H new ATOM 0 HA3 GLY A 21 23.184 4.740 -0.589 1.00 0.00 H new ATOM 273 N ARG A 22 25.210 5.685 1.427 1.00 0.00 N ATOM 274 CA ARG A 22 26.594 5.728 1.886 1.00 0.00 C ATOM 275 C ARG A 22 27.266 4.366 1.715 1.00 0.00 C ATOM 276 O ARG A 22 28.492 4.269 1.685 1.00 0.00 O ATOM 277 CB ARG A 22 26.645 6.150 3.353 1.00 0.00 C ATOM 278 CG ARG A 22 28.104 6.291 3.792 1.00 0.00 C ATOM 279 CD ARG A 22 28.156 6.814 5.229 1.00 0.00 C ATOM 280 NE ARG A 22 27.574 5.839 6.143 1.00 0.00 N ATOM 281 CZ ARG A 22 27.390 6.127 7.427 1.00 0.00 C ATOM 282 NH1 ARG A 22 27.729 7.301 7.887 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 26.868 5.238 8.226 1.00 0.00 N ATOM 0 H ARG A 22 24.519 5.562 2.167 1.00 0.00 H new ATOM 0 HA ARG A 22 27.133 6.458 1.281 1.00 0.00 H new ATOM 0 HB2 ARG A 22 26.120 7.095 3.489 1.00 0.00 H new ATOM 0 HB3 ARG A 22 26.137 5.411 3.973 1.00 0.00 H new ATOM 0 HG2 ARG A 22 28.610 5.328 3.726 1.00 0.00 H new ATOM 0 HG3 ARG A 22 28.631 6.974 3.126 1.00 0.00 H new ATOM 0 HD2 ARG A 22 29.189 7.017 5.512 1.00 0.00 H new ATOM 0 HD3 ARG A 22 27.615 7.757 5.300 1.00 0.00 H new ATOM 0 HE ARG A 22 27.304 4.921 5.791 1.00 0.00 H new ATOM 0 HH11 ARG A 22 28.135 7.996 7.261 1.00 0.00 H new ATOM 0 HH12 ARG A 22 27.588 7.523 8.873 1.00 0.00 H new ATOM 0 HH21 ARG A 22 26.601 4.322 7.865 1.00 0.00 H new ATOM 0 HH22 ARG A 22 26.727 5.459 9.212 1.00 0.00 H new ATOM 297 N GLY A 23 26.453 3.318 1.610 1.00 0.00 N ATOM 298 CA GLY A 23 26.978 1.966 1.447 1.00 0.00 C ATOM 299 C GLY A 23 28.131 1.940 0.450 1.00 0.00 C ATOM 300 O GLY A 23 28.129 2.673 -0.540 1.00 0.00 O ATOM 0 H GLY A 23 25.435 3.378 1.635 1.00 0.00 H new ATOM 0 HA2 GLY A 23 27.318 1.586 2.410 1.00 0.00 H new ATOM 0 HA3 GLY A 23 26.183 1.303 1.106 1.00 0.00 H new ATOM 304 N PRO A 24 29.111 1.109 0.694 1.00 0.00 N ATOM 305 CA PRO A 24 30.304 0.978 -0.197 1.00 0.00 C ATOM 306 C PRO A 24 29.933 0.455 -1.581 1.00 0.00 C ATOM 307 O PRO A 24 30.640 0.703 -2.558 1.00 0.00 O ATOM 308 CB PRO A 24 31.207 -0.020 0.536 1.00 0.00 C ATOM 309 CG PRO A 24 30.312 -0.761 1.472 1.00 0.00 C ATOM 310 CD PRO A 24 29.187 0.202 1.848 1.00 0.00 C ATOM 0 HA PRO A 24 30.784 1.940 -0.374 1.00 0.00 H new ATOM 0 HB2 PRO A 24 31.689 -0.700 -0.166 1.00 0.00 H new ATOM 0 HB3 PRO A 24 32.001 0.495 1.078 1.00 0.00 H new ATOM 0 HG2 PRO A 24 29.913 -1.658 0.999 1.00 0.00 H new ATOM 0 HG3 PRO A 24 30.859 -1.084 2.358 1.00 0.00 H new ATOM 0 HD2 PRO A 24 28.246 -0.324 2.008 1.00 0.00 H new ATOM 0 HD3 PRO A 24 29.411 0.741 2.768 1.00 0.00 H new ATOM 318 N GLY A 25 28.821 -0.268 -1.657 1.00 0.00 N ATOM 319 CA GLY A 25 28.366 -0.821 -2.929 1.00 0.00 C ATOM 320 C GLY A 25 27.317 0.081 -3.565 1.00 0.00 C ATOM 321 O GLY A 25 26.525 0.714 -2.868 1.00 0.00 O ATOM 0 H GLY A 25 28.222 -0.484 -0.860 1.00 0.00 H new ATOM 0 HA2 GLY A 25 29.213 -0.935 -3.605 1.00 0.00 H new ATOM 0 HA3 GLY A 25 27.949 -1.816 -2.770 1.00 0.00 H new ATOM 325 N GLY A 26 27.316 0.137 -4.894 1.00 0.00 N ATOM 326 CA GLY A 26 26.357 0.971 -5.607 1.00 0.00 C ATOM 327 C GLY A 26 26.076 2.248 -4.828 1.00 0.00 C ATOM 328 O GLY A 26 26.852 2.637 -3.955 1.00 0.00 O ATOM 0 H GLY A 26 27.961 -0.379 -5.492 1.00 0.00 H new ATOM 0 HA2 GLY A 26 26.746 1.219 -6.595 1.00 0.00 H new ATOM 0 HA3 GLY A 26 25.429 0.419 -5.759 1.00 0.00 H new ATOM 332 N CYS A 27 24.960 2.893 -5.141 1.00 0.00 N ATOM 333 CA CYS A 27 24.588 4.121 -4.453 1.00 0.00 C ATOM 334 C CYS A 27 24.307 3.842 -2.982 1.00 0.00 C ATOM 335 O CYS A 27 24.659 4.638 -2.115 1.00 0.00 O ATOM 336 CB CYS A 27 23.353 4.737 -5.106 1.00 0.00 C ATOM 337 SG CYS A 27 23.790 5.360 -6.748 1.00 0.00 S ATOM 0 H CYS A 27 24.303 2.590 -5.860 1.00 0.00 H new ATOM 0 HA CYS A 27 25.419 4.823 -4.527 1.00 0.00 H new ATOM 0 HB2 CYS A 27 22.561 3.993 -5.186 1.00 0.00 H new ATOM 0 HB3 CYS A 27 22.967 5.548 -4.488 1.00 0.00 H new ATOM 0 HG CYS A 27 23.191 6.495 -6.955 1.00 0.00 H new