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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot -20:sc= 0.551 USER MOD Single : A 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 120:sc= 0.976 USER MOD Single : A 14 ASN : amide:sc= -1.7! C(o=-1.7!,f=-1.6!) 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 -179:sc= -4.3! USER MOD Single : A 20 LYS NZ :NH3+ -164:sc= -0.0156 (180deg=-0.302) USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 13.816 -9.134 1.808 1.00 0.00 N ATOM 2 CA CYS A 1 14.804 -8.035 2.002 1.00 0.00 C ATOM 3 C CYS A 1 14.673 -7.032 0.858 1.00 0.00 C ATOM 4 O CYS A 1 14.835 -7.382 -0.311 1.00 0.00 O ATOM 5 CB CYS A 1 16.218 -8.629 2.041 1.00 0.00 C ATOM 6 SG CYS A 1 16.981 -8.521 0.400 1.00 0.00 S ATOM 0 H1 CYS A 1 13.902 -9.819 2.585 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.854 -8.739 1.800 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.001 -9.612 0.903 1.00 0.00 H new ATOM 0 HA CYS A 1 14.613 -7.519 2.943 1.00 0.00 H new ATOM 0 HB2 CYS A 1 16.826 -8.094 2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.176 -9.669 2.364 1.00 0.00 H new ATOM 0 HG CYS A 1 16.055 -8.365 -0.500 1.00 0.00 H new ATOM 13 N CYS A 2 14.369 -5.784 1.200 1.00 0.00 N ATOM 14 CA CYS A 2 14.216 -4.742 0.189 1.00 0.00 C ATOM 15 C CYS A 2 15.584 -4.230 -0.249 1.00 0.00 C ATOM 16 O CYS A 2 16.438 -3.924 0.583 1.00 0.00 O ATOM 17 CB CYS A 2 13.385 -3.583 0.745 1.00 0.00 C ATOM 18 SG CYS A 2 12.537 -2.741 -0.617 1.00 0.00 S ATOM 0 H CYS A 2 14.225 -5.471 2.160 1.00 0.00 H new ATOM 0 HA CYS A 2 13.701 -5.167 -0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.657 -3.956 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 2 14.029 -2.882 1.276 1.00 0.00 H new ATOM 0 HG CYS A 2 11.829 -1.758 -0.146 1.00 0.00 H new ATOM 23 N ILE A 3 15.790 -4.152 -1.561 1.00 0.00 N ATOM 24 CA ILE A 3 17.068 -3.691 -2.093 1.00 0.00 C ATOM 25 C ILE A 3 18.180 -4.653 -1.680 1.00 0.00 C ATOM 26 O ILE A 3 19.348 -4.451 -2.017 1.00 0.00 O ATOM 27 CB ILE A 3 17.365 -2.274 -1.571 1.00 0.00 C ATOM 28 CG1 ILE A 3 17.100 -1.260 -2.682 1.00 0.00 C ATOM 29 CG2 ILE A 3 18.833 -2.160 -1.137 1.00 0.00 C ATOM 30 CD1 ILE A 3 15.691 -1.467 -3.239 1.00 0.00 C ATOM 0 H ILE A 3 15.097 -4.399 -2.268 1.00 0.00 H new ATOM 0 HA ILE A 3 17.018 -3.663 -3.181 1.00 0.00 H new ATOM 0 HB ILE A 3 16.721 -2.075 -0.715 1.00 0.00 H new ATOM 0 HG12 ILE A 3 17.204 -0.246 -2.295 1.00 0.00 H new ATOM 0 HG13 ILE A 3 17.837 -1.375 -3.477 1.00 0.00 H new ATOM 0 HG21 ILE A 3 19.027 -1.152 -0.770 1.00 0.00 H new ATOM 0 HG22 ILE A 3 19.035 -2.880 -0.344 1.00 0.00 H new ATOM 0 HG23 ILE A 3 19.481 -2.367 -1.988 1.00 0.00 H new ATOM 0 HD11 ILE A 3 15.503 -0.743 -4.032 1.00 0.00 H new ATOM 0 HD12 ILE A 3 15.603 -2.476 -3.641 1.00 0.00 H new ATOM 0 HD13 ILE A 3 14.961 -1.330 -2.442 1.00 0.00 H new ATOM 54 N GLY A 5 20.089 -4.784 0.281 1.00 0.00 N ATOM 55 CA GLY A 5 21.309 -4.038 0.563 1.00 0.00 C ATOM 56 C GLY A 5 21.293 -3.481 1.983 1.00 0.00 C ATOM 57 O GLY A 5 20.787 -4.119 2.906 1.00 0.00 O ATOM 0 HA2 GLY A 5 22.175 -4.687 0.433 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.413 -3.221 -0.151 1.00 0.00 H new ATOM 61 N GLU A 6 21.855 -2.288 2.149 1.00 0.00 N ATOM 62 CA GLU A 6 21.903 -1.655 3.463 1.00 0.00 C ATOM 63 C GLU A 6 20.891 -0.517 3.552 1.00 0.00 C ATOM 64 O GLU A 6 20.691 0.066 4.618 1.00 0.00 O ATOM 65 CB GLU A 6 23.308 -1.111 3.730 1.00 0.00 C ATOM 66 CG GLU A 6 23.592 0.061 2.789 1.00 0.00 C ATOM 67 CD GLU A 6 25.004 0.588 3.026 1.00 0.00 C ATOM 68 OE1 GLU A 6 25.885 -0.222 3.266 1.00 0.00 O ATOM 69 OE2 GLU A 6 25.183 1.792 2.964 1.00 0.00 O1- ATOM 0 H GLU A 6 22.280 -1.744 1.398 1.00 0.00 H new ATOM 0 HA GLU A 6 21.654 -2.405 4.213 1.00 0.00 H new ATOM 0 HB2 GLU A 6 23.392 -0.786 4.767 1.00 0.00 H new ATOM 0 HB3 GLU A 6 24.048 -1.898 3.581 1.00 0.00 H new ATOM 0 HG2 GLU A 6 23.483 -0.259 1.753 1.00 0.00 H new ATOM 0 HG3 GLU A 6 22.865 0.856 2.955 1.00 0.00 H new ATOM 76 N SER A 7 20.257 -0.205 2.428 1.00 0.00 N ATOM 77 CA SER A 7 19.269 0.868 2.395 1.00 0.00 C ATOM 78 C SER A 7 18.437 0.874 3.672 1.00 0.00 C ATOM 79 O SER A 7 18.281 -0.154 4.330 1.00 0.00 O ATOM 80 CB SER A 7 18.348 0.698 1.185 1.00 0.00 C ATOM 81 OG SER A 7 17.306 -0.212 1.512 1.00 0.00 O ATOM 0 H SER A 7 20.407 -0.674 1.535 1.00 0.00 H new ATOM 0 HA SER A 7 19.799 1.817 2.317 1.00 0.00 H new ATOM 0 HB2 SER A 7 17.928 1.661 0.895 1.00 0.00 H new ATOM 0 HB3 SER A 7 18.915 0.328 0.331 1.00 0.00 H new ATOM 0 HG SER A 7 16.440 0.237 1.423 1.00 0.00 H new ATOM 87 N PRO A 8 17.904 2.011 4.023 1.00 0.00 N ATOM 88 CA PRO A 8 17.064 2.167 5.246 1.00 0.00 C ATOM 89 C PRO A 8 15.754 1.392 5.141 1.00 0.00 C ATOM 90 O PRO A 8 15.120 1.083 6.151 1.00 0.00 O ATOM 91 CB PRO A 8 16.807 3.676 5.329 1.00 0.00 C ATOM 92 CG PRO A 8 17.017 4.195 3.945 1.00 0.00 C ATOM 93 CD PRO A 8 18.044 3.276 3.288 1.00 0.00 C ATOM 0 HA PRO A 8 17.557 1.771 6.134 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.795 3.883 5.676 1.00 0.00 H new ATOM 0 HB3 PRO A 8 17.489 4.152 6.034 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.082 4.195 3.385 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.375 5.224 3.967 1.00 0.00 H new ATOM 0 HD2 PRO A 8 17.842 3.145 2.225 1.00 0.00 H new ATOM 0 HD3 PRO A 8 19.053 3.679 3.373 1.00 0.00 H new ATOM 101 N GLY A 9 15.356 1.080 3.912 1.00 0.00 N ATOM 102 CA GLY A 9 14.121 0.339 3.685 1.00 0.00 C ATOM 103 C GLY A 9 13.793 0.272 2.199 1.00 0.00 C ATOM 104 O GLY A 9 14.623 0.609 1.357 1.00 0.00 O ATOM 0 H GLY A 9 15.866 1.327 3.064 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.219 -0.670 4.086 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.301 0.817 4.221 1.00 0.00 H new ATOM 117 N ALA A 11 13.127 1.825 -0.239 1.00 0.00 N ATOM 118 CA ALA A 11 13.108 3.157 -0.817 1.00 0.00 C ATOM 119 C ALA A 11 13.823 3.156 -2.160 1.00 0.00 C ATOM 120 O ALA A 11 14.922 3.696 -2.293 1.00 0.00 O ATOM 121 CB ALA A 11 13.786 4.151 0.124 1.00 0.00 C ATOM 0 HA ALA A 11 12.070 3.456 -0.964 1.00 0.00 H new ATOM 0 HB1 ALA A 11 13.765 5.146 -0.321 1.00 0.00 H new ATOM 0 HB2 ALA A 11 13.257 4.169 1.077 1.00 0.00 H new ATOM 0 HB3 ALA A 11 14.820 3.849 0.289 1.00 0.00 H new ATOM 127 N PRO A 12 13.216 2.570 -3.149 1.00 0.00 N ATOM 128 CA PRO A 12 13.799 2.504 -4.514 1.00 0.00 C ATOM 129 C PRO A 12 14.293 3.871 -4.978 1.00 0.00 C ATOM 130 O PRO A 12 13.615 4.882 -4.803 1.00 0.00 O ATOM 131 CB PRO A 12 12.638 2.028 -5.391 1.00 0.00 C ATOM 132 CG PRO A 12 11.644 1.386 -4.474 1.00 0.00 C ATOM 133 CD PRO A 12 11.918 1.889 -3.057 1.00 0.00 C ATOM 0 HA PRO A 12 14.666 1.844 -4.558 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.188 2.865 -5.925 1.00 0.00 H new ATOM 0 HB3 PRO A 12 12.986 1.319 -6.143 1.00 0.00 H new ATOM 0 HG2 PRO A 12 10.628 1.636 -4.778 1.00 0.00 H new ATOM 0 HG3 PRO A 12 11.731 0.300 -4.517 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.136 2.570 -2.720 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.952 1.065 -2.344 1.00 0.00 H new ATOM 153 N ASN A 14 17.071 5.201 -3.836 1.00 0.00 N ATOM 154 CA ASN A 14 17.640 5.835 -2.654 1.00 0.00 C ATOM 155 C ASN A 14 18.687 4.931 -2.013 1.00 0.00 C ATOM 156 O ASN A 14 19.108 5.160 -0.879 1.00 0.00 O ATOM 157 CB ASN A 14 16.534 6.129 -1.643 1.00 0.00 C ATOM 158 CG ASN A 14 17.137 6.634 -0.337 1.00 0.00 C ATOM 159 OD1 ASN A 14 17.169 5.907 0.655 1.00 0.00 O ATOM 160 ND2 ASN A 14 17.621 7.844 -0.279 1.00 0.00 N ATOM 0 HA ASN A 14 18.117 6.767 -2.957 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.849 6.874 -2.048 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.951 5.227 -1.458 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.027 8.190 0.590 1.00 0.00 H new ATOM 0 HD22 ASN A 14 17.593 8.444 -1.103 1.00 0.00 H new ATOM 167 N ASP A 15 19.103 3.900 -2.744 1.00 0.00 N ATOM 168 CA ASP A 15 20.100 2.970 -2.229 1.00 0.00 C ATOM 169 C ASP A 15 21.104 2.596 -3.313 1.00 0.00 C ATOM 170 O ASP A 15 22.312 2.596 -3.077 1.00 0.00 O ATOM 171 CB ASP A 15 19.414 1.706 -1.704 1.00 0.00 C ATOM 172 CG ASP A 15 20.464 0.678 -1.296 1.00 0.00 C ATOM 173 OD1 ASP A 15 20.843 -0.120 -2.138 1.00 0.00 O ATOM 174 OD2 ASP A 15 20.875 0.704 -0.147 1.00 0.00 O1- ATOM 0 H ASP A 15 18.769 3.690 -3.684 1.00 0.00 H new ATOM 0 HA ASP A 15 20.634 3.459 -1.414 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.782 1.952 -0.850 1.00 0.00 H new ATOM 0 HB3 ASP A 15 18.763 1.289 -2.472 1.00 0.00 H new ATOM 179 N TYR A 16 20.599 2.275 -4.499 1.00 0.00 N ATOM 180 CA TYR A 16 21.470 1.900 -5.606 1.00 0.00 C ATOM 181 C TYR A 16 21.023 2.582 -6.894 1.00 0.00 C ATOM 182 O TYR A 16 19.831 2.648 -7.192 1.00 0.00 O ATOM 183 CB TYR A 16 21.448 0.383 -5.799 1.00 0.00 C ATOM 184 CG TYR A 16 20.071 -0.047 -6.242 1.00 0.00 C ATOM 185 CD1 TYR A 16 19.780 -0.159 -7.607 1.00 0.00 C ATOM 186 CD2 TYR A 16 19.085 -0.332 -5.291 1.00 0.00 C ATOM 187 CE1 TYR A 16 18.501 -0.556 -8.019 1.00 0.00 C ATOM 188 CE2 TYR A 16 17.807 -0.730 -5.703 1.00 0.00 C ATOM 189 CZ TYR A 16 17.516 -0.842 -7.068 1.00 0.00 C ATOM 190 OH TYR A 16 16.257 -1.232 -7.475 1.00 0.00 O ATOM 0 H TYR A 16 19.603 2.267 -4.717 1.00 0.00 H new ATOM 0 HA TYR A 16 22.484 2.222 -5.369 1.00 0.00 H new ATOM 0 HB2 TYR A 16 22.189 0.089 -6.542 1.00 0.00 H new ATOM 0 HB3 TYR A 16 21.715 -0.117 -4.868 1.00 0.00 H new ATOM 0 HD1 TYR A 16 20.541 0.060 -8.342 1.00 0.00 H new ATOM 0 HD2 TYR A 16 19.310 -0.245 -4.238 1.00 0.00 H new ATOM 0 HE1 TYR A 16 18.276 -0.641 -9.072 1.00 0.00 H new ATOM 0 HE2 TYR A 16 17.047 -0.950 -4.968 1.00 0.00 H new ATOM 0 HH TYR A 16 15.694 -1.393 -6.689 1.00 0.00 H new ATOM 200 N LYS A 17 21.988 3.079 -7.656 1.00 0.00 N ATOM 201 CA LYS A 17 21.686 3.751 -8.914 1.00 0.00 C ATOM 202 C LYS A 17 20.825 4.991 -8.679 1.00 0.00 C ATOM 203 O LYS A 17 20.046 5.387 -9.544 1.00 0.00 O ATOM 204 CB LYS A 17 20.956 2.788 -9.852 1.00 0.00 C ATOM 205 CG LYS A 17 21.924 1.694 -10.310 1.00 0.00 C ATOM 206 CD LYS A 17 21.172 0.667 -11.161 1.00 0.00 C ATOM 207 CE LYS A 17 20.911 1.248 -12.552 1.00 0.00 C ATOM 208 NZ LYS A 17 20.376 0.180 -13.442 1.00 0.00 N1+ ATOM 0 H LYS A 17 22.981 3.031 -7.428 1.00 0.00 H new ATOM 0 HA LYS A 17 22.625 4.065 -9.369 1.00 0.00 H new ATOM 0 HB2 LYS A 17 20.102 2.343 -9.342 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.566 3.328 -10.714 1.00 0.00 H new ATOM 0 HG2 LYS A 17 22.738 2.133 -10.887 1.00 0.00 H new ATOM 0 HG3 LYS A 17 22.373 1.206 -9.445 1.00 0.00 H new ATOM 0 HD2 LYS A 17 21.755 -0.250 -11.242 1.00 0.00 H new ATOM 0 HD3 LYS A 17 20.229 0.404 -10.683 1.00 0.00 H new ATOM 0 HE2 LYS A 17 20.200 2.072 -12.487 1.00 0.00 H new ATOM 0 HE3 LYS A 17 21.833 1.655 -12.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 20.198 0.573 -14.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 21.069 -0.592 -13.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.487 -0.188 -13.047 1.00 0.00 H new ATOM 222 N CYS A 18 20.979 5.603 -7.506 1.00 0.00 N ATOM 223 CA CYS A 18 20.217 6.806 -7.177 1.00 0.00 C ATOM 224 C CYS A 18 21.144 7.895 -6.644 1.00 0.00 C ATOM 225 O CYS A 18 20.814 9.080 -6.688 1.00 0.00 O ATOM 226 CB CYS A 18 19.149 6.490 -6.130 1.00 0.00 C ATOM 227 SG CYS A 18 18.778 4.719 -6.158 1.00 0.00 S ATOM 0 H CYS A 18 21.617 5.290 -6.775 1.00 0.00 H new ATOM 0 HA CYS A 18 19.733 7.162 -8.087 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.498 6.783 -5.140 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.245 7.065 -6.333 1.00 0.00 H new ATOM 0 HG CYS A 18 17.849 4.456 -5.287 1.00 0.00 H new ATOM 244 N LYS A 20 21.526 8.615 -3.922 1.00 0.00 N ATOM 245 CA LYS A 20 20.903 9.096 -2.693 1.00 0.00 C ATOM 246 C LYS A 20 21.137 8.108 -1.555 1.00 0.00 C ATOM 247 O LYS A 20 20.823 8.393 -0.398 1.00 0.00 O ATOM 248 CB LYS A 20 19.402 9.288 -2.910 1.00 0.00 C ATOM 249 CG LYS A 20 19.174 10.410 -3.924 1.00 0.00 C ATOM 250 CD LYS A 20 17.673 10.585 -4.167 1.00 0.00 C ATOM 251 CE LYS A 20 17.451 11.649 -5.243 1.00 0.00 C ATOM 252 NZ LYS A 20 17.893 12.976 -4.727 1.00 0.00 N1+ ATOM 0 HA LYS A 20 21.354 10.052 -2.426 1.00 0.00 H new ATOM 0 HB2 LYS A 20 18.954 8.362 -3.270 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.915 9.532 -1.966 1.00 0.00 H new ATOM 0 HG2 LYS A 20 19.604 11.341 -3.554 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.679 10.176 -4.861 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.232 9.639 -4.480 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.176 10.878 -3.242 1.00 0.00 H new ATOM 0 HE2 LYS A 20 18.009 11.393 -6.144 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.398 11.687 -5.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 17.504 13.730 -5.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 17.552 13.101 -3.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 18.932 13.025 -4.739 1.00 0.00 H new ATOM 266 N GLY A 21 21.686 6.948 -1.893 1.00 0.00 N ATOM 267 CA GLY A 21 21.957 5.920 -0.895 1.00 0.00 C ATOM 268 C GLY A 21 23.415 5.956 -0.454 1.00 0.00 C ATOM 269 O GLY A 21 24.295 6.364 -1.214 1.00 0.00 O ATOM 0 H GLY A 21 21.951 6.696 -2.845 1.00 0.00 H new ATOM 0 HA2 GLY A 21 21.309 6.067 -0.031 1.00 0.00 H new ATOM 0 HA3 GLY A 21 21.722 4.938 -1.306 1.00 0.00 H new ATOM 273 N ARG A 22 23.666 5.528 0.778 1.00 0.00 N ATOM 274 CA ARG A 22 25.022 5.515 1.313 1.00 0.00 C ATOM 275 C ARG A 22 25.898 4.540 0.530 1.00 0.00 C ATOM 276 O ARG A 22 27.067 4.819 0.263 1.00 0.00 O ATOM 277 CB ARG A 22 24.995 5.108 2.788 1.00 0.00 C ATOM 278 CG ARG A 22 24.387 6.239 3.619 1.00 0.00 C ATOM 279 CD ARG A 22 24.307 5.812 5.086 1.00 0.00 C ATOM 280 NE ARG A 22 23.327 4.743 5.245 1.00 0.00 N ATOM 281 CZ ARG A 22 23.095 4.192 6.433 1.00 0.00 C ATOM 282 NH1 ARG A 22 23.749 4.606 7.484 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 22.214 3.237 6.548 1.00 0.00 N ATOM 0 H ARG A 22 22.952 5.187 1.422 1.00 0.00 H new ATOM 0 HA ARG A 22 25.441 6.517 1.219 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.412 4.196 2.914 1.00 0.00 H new ATOM 0 HB3 ARG A 22 26.005 4.890 3.135 1.00 0.00 H new ATOM 0 HG2 ARG A 22 24.993 7.140 3.524 1.00 0.00 H new ATOM 0 HG3 ARG A 22 23.392 6.484 3.246 1.00 0.00 H new ATOM 0 HD2 ARG A 22 25.285 5.473 5.428 1.00 0.00 H new ATOM 0 HD3 ARG A 22 24.030 6.665 5.706 1.00 0.00 H new ATOM 0 HE ARG A 22 22.810 4.412 4.430 1.00 0.00 H new ATOM 0 HH11 ARG A 22 24.438 5.352 7.394 1.00 0.00 H new ATOM 0 HH12 ARG A 22 23.571 4.183 8.395 1.00 0.00 H new ATOM 0 HH21 ARG A 22 21.703 2.913 5.727 1.00 0.00 H new ATOM 0 HH22 ARG A 22 22.036 2.814 7.459 1.00 0.00 H new ATOM 297 N GLY A 23 25.325 3.400 0.164 1.00 0.00 N ATOM 298 CA GLY A 23 26.062 2.390 -0.588 1.00 0.00 C ATOM 299 C GLY A 23 26.676 2.990 -1.848 1.00 0.00 C ATOM 300 O GLY A 23 25.976 3.271 -2.820 1.00 0.00 O ATOM 0 H GLY A 23 24.358 3.152 0.374 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.847 1.966 0.038 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.394 1.572 -0.858 1.00 0.00 H new ATOM 304 N PRO A 24 27.966 3.187 -1.843 1.00 0.00 N ATOM 305 CA PRO A 24 28.701 3.765 -3.006 1.00 0.00 C ATOM 306 C PRO A 24 28.716 2.822 -4.204 1.00 0.00 C ATOM 307 O PRO A 24 28.978 3.239 -5.333 1.00 0.00 O ATOM 308 CB PRO A 24 30.119 3.994 -2.472 1.00 0.00 C ATOM 309 CG PRO A 24 30.265 3.062 -1.316 1.00 0.00 C ATOM 310 CD PRO A 24 28.869 2.872 -0.725 1.00 0.00 C ATOM 0 HA PRO A 24 28.229 4.678 -3.371 1.00 0.00 H new ATOM 0 HB2 PRO A 24 30.865 3.788 -3.239 1.00 0.00 H new ATOM 0 HB3 PRO A 24 30.259 5.029 -2.161 1.00 0.00 H new ATOM 0 HG2 PRO A 24 30.682 2.108 -1.639 1.00 0.00 H new ATOM 0 HG3 PRO A 24 30.948 3.473 -0.572 1.00 0.00 H new ATOM 0 HD2 PRO A 24 28.722 1.853 -0.367 1.00 0.00 H new ATOM 0 HD3 PRO A 24 28.701 3.535 0.124 1.00 0.00 H new ATOM 318 N GLY A 25 28.434 1.547 -3.951 1.00 0.00 N ATOM 319 CA GLY A 25 28.420 0.553 -5.017 1.00 0.00 C ATOM 320 C GLY A 25 27.368 0.892 -6.067 1.00 0.00 C ATOM 321 O GLY A 25 27.593 0.711 -7.264 1.00 0.00 O ATOM 0 H GLY A 25 28.214 1.181 -3.025 1.00 0.00 H new ATOM 0 HA2 GLY A 25 29.403 0.503 -5.485 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.216 -0.432 -4.598 1.00 0.00 H new ATOM 325 N GLY A 26 26.221 1.386 -5.614 1.00 0.00 N ATOM 326 CA GLY A 26 25.144 1.745 -6.531 1.00 0.00 C ATOM 327 C GLY A 26 24.790 3.223 -6.407 1.00 0.00 C ATOM 328 O GLY A 26 24.221 3.652 -5.403 1.00 0.00 O ATOM 0 H GLY A 26 26.013 1.546 -4.628 1.00 0.00 H new ATOM 0 HA2 GLY A 26 25.445 1.524 -7.555 1.00 0.00 H new ATOM 0 HA3 GLY A 26 24.264 1.138 -6.319 1.00 0.00 H new ATOM 332 N CYS A 27 25.125 3.997 -7.434 1.00 0.00 N ATOM 333 CA CYS A 27 24.831 5.425 -7.428 1.00 0.00 C ATOM 334 C CYS A 27 24.298 5.875 -8.786 1.00 0.00 C ATOM 335 O CYS A 27 24.929 5.647 -9.818 1.00 0.00 O ATOM 336 CB CYS A 27 26.094 6.214 -7.078 1.00 0.00 C ATOM 337 SG CYS A 27 25.666 7.953 -6.816 1.00 0.00 S ATOM 0 H CYS A 27 25.596 3.663 -8.275 1.00 0.00 H new ATOM 0 HA CYS A 27 24.065 5.616 -6.677 1.00 0.00 H new ATOM 0 HB2 CYS A 27 26.555 5.803 -6.180 1.00 0.00 H new ATOM 0 HB3 CYS A 27 26.825 6.125 -7.881 1.00 0.00 H new ATOM 0 HG CYS A 27 26.739 8.623 -6.516 1.00 0.00 H new