USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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+ -148:sc= 0.513 (180deg=0.171) USER MOD Single : A 2 LYS NZ :NH3+ -157:sc= -0.647 (180deg=-1.47!) USER MOD Single : A 4 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0558) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -90:sc= 0.185 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -117:sc= 0 (180deg=-0.174) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -61:sc= 0.737 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 10.571 1.842 4.050 1.00 0.00 N ATOM 2 CA CYS A 1 12.036 1.735 3.802 1.00 0.00 C ATOM 3 C CYS A 1 12.642 0.711 4.763 1.00 0.00 C ATOM 4 O CYS A 1 11.939 0.033 5.486 1.00 0.00 O ATOM 5 CB CYS A 1 12.693 3.101 4.028 1.00 0.00 C ATOM 6 SG CYS A 1 12.316 3.694 5.700 1.00 0.00 S ATOM 0 H1 CYS A 1 10.083 2.059 3.158 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.216 0.941 4.428 1.00 0.00 H new ATOM 0 H3 CYS A 1 10.390 2.601 4.737 1.00 0.00 H new ATOM 0 HA CYS A 1 12.209 1.415 2.775 1.00 0.00 H new ATOM 0 HB2 CYS A 1 13.772 3.022 3.895 1.00 0.00 H new ATOM 0 HB3 CYS A 1 12.332 3.816 3.289 1.00 0.00 H new ATOM 13 N LYS A 2 13.943 0.598 4.778 1.00 0.00 N ATOM 14 CA LYS A 2 14.598 -0.376 5.696 1.00 0.00 C ATOM 15 C LYS A 2 15.875 0.241 6.272 1.00 0.00 C ATOM 16 O LYS A 2 16.619 0.911 5.584 1.00 0.00 O ATOM 17 CB LYS A 2 14.933 -1.655 4.930 1.00 0.00 C ATOM 18 CG LYS A 2 13.750 -2.619 5.028 1.00 0.00 C ATOM 19 CD LYS A 2 13.901 -3.730 3.988 1.00 0.00 C ATOM 20 CE LYS A 2 13.099 -3.374 2.733 1.00 0.00 C ATOM 21 NZ LYS A 2 12.257 -4.537 2.333 1.00 0.00 N ATOM 0 H LYS A 2 14.580 1.139 4.193 1.00 0.00 H new ATOM 0 HA LYS A 2 13.920 -0.619 6.514 1.00 0.00 H new ATOM 0 HB2 LYS A 2 15.145 -1.424 3.886 1.00 0.00 H new ATOM 0 HB3 LYS A 2 15.830 -2.117 5.343 1.00 0.00 H new ATOM 0 HG2 LYS A 2 13.701 -3.049 6.028 1.00 0.00 H new ATOM 0 HG3 LYS A 2 12.816 -2.081 4.866 1.00 0.00 H new ATOM 0 HD2 LYS A 2 14.953 -3.863 3.734 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.550 -4.677 4.399 1.00 0.00 H new ATOM 0 HE2 LYS A 2 12.470 -2.505 2.925 1.00 0.00 H new ATOM 0 HE3 LYS A 2 13.775 -3.105 1.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 12.026 -4.467 1.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.778 -5.420 2.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 11.379 -4.537 2.890 1.00 0.00 H new ATOM 35 N GLY A 3 16.127 0.021 7.536 1.00 0.00 N ATOM 36 CA GLY A 3 17.348 0.594 8.175 1.00 0.00 C ATOM 37 C GLY A 3 18.607 0.076 7.475 1.00 0.00 C ATOM 38 O GLY A 3 18.575 -0.903 6.750 1.00 0.00 O ATOM 0 H GLY A 3 15.536 -0.534 8.156 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.317 1.682 8.124 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.374 0.325 9.231 1.00 0.00 H new ATOM 42 N LYS A 4 19.718 0.730 7.695 1.00 0.00 N ATOM 43 CA LYS A 4 20.993 0.295 7.055 1.00 0.00 C ATOM 44 C LYS A 4 21.310 -1.144 7.462 1.00 0.00 C ATOM 45 O LYS A 4 21.375 -1.470 8.631 1.00 0.00 O ATOM 46 CB LYS A 4 22.133 1.214 7.507 1.00 0.00 C ATOM 47 CG LYS A 4 22.112 1.357 9.033 1.00 0.00 C ATOM 48 CD LYS A 4 23.541 1.279 9.576 1.00 0.00 C ATOM 49 CE LYS A 4 23.503 1.251 11.105 1.00 0.00 C ATOM 50 NZ LYS A 4 23.135 2.601 11.615 1.00 0.00 N ATOM 0 H LYS A 4 19.796 1.552 8.294 1.00 0.00 H new ATOM 0 HA LYS A 4 20.888 0.350 5.971 1.00 0.00 H new ATOM 0 HB2 LYS A 4 23.091 0.806 7.184 1.00 0.00 H new ATOM 0 HB3 LYS A 4 22.030 2.193 7.040 1.00 0.00 H new ATOM 0 HG2 LYS A 4 21.657 2.307 9.313 1.00 0.00 H new ATOM 0 HG3 LYS A 4 21.501 0.569 9.474 1.00 0.00 H new ATOM 0 HD2 LYS A 4 24.037 0.386 9.197 1.00 0.00 H new ATOM 0 HD3 LYS A 4 24.120 2.136 9.231 1.00 0.00 H new ATOM 0 HE2 LYS A 4 22.780 0.511 11.448 1.00 0.00 H new ATOM 0 HE3 LYS A 4 24.475 0.954 11.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 23.240 2.622 12.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 23.760 3.315 11.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 22.148 2.810 11.363 1.00 0.00 H new ATOM 64 N GLY A 5 21.508 -2.008 6.504 1.00 0.00 N ATOM 65 CA GLY A 5 21.822 -3.427 6.831 1.00 0.00 C ATOM 66 C GLY A 5 20.769 -4.351 6.214 1.00 0.00 C ATOM 67 O GLY A 5 20.981 -5.541 6.086 1.00 0.00 O ATOM 0 H GLY A 5 21.466 -1.792 5.508 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.811 -3.686 6.453 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.848 -3.563 7.912 1.00 0.00 H new ATOM 71 N ALA A 6 19.635 -3.820 5.833 1.00 0.00 N ATOM 72 CA ALA A 6 18.580 -4.684 5.229 1.00 0.00 C ATOM 73 C ALA A 6 18.736 -4.709 3.705 1.00 0.00 C ATOM 74 O ALA A 6 19.709 -4.226 3.160 1.00 0.00 O ATOM 75 CB ALA A 6 17.199 -4.134 5.595 1.00 0.00 C ATOM 0 H ALA A 6 19.396 -2.832 5.914 1.00 0.00 H new ATOM 0 HA ALA A 6 18.682 -5.698 5.615 1.00 0.00 H new ATOM 0 HB1 ALA A 6 16.427 -4.765 5.154 1.00 0.00 H new ATOM 0 HB2 ALA A 6 17.086 -4.127 6.679 1.00 0.00 H new ATOM 0 HB3 ALA A 6 17.099 -3.118 5.213 1.00 0.00 H new ATOM 81 N LYS A 7 17.777 -5.273 3.019 1.00 0.00 N ATOM 82 CA LYS A 7 17.842 -5.345 1.529 1.00 0.00 C ATOM 83 C LYS A 7 18.056 -3.945 0.950 1.00 0.00 C ATOM 84 O LYS A 7 17.470 -2.983 1.404 1.00 0.00 O ATOM 85 CB LYS A 7 16.520 -5.909 1.000 1.00 0.00 C ATOM 86 CG LYS A 7 15.398 -4.894 1.248 1.00 0.00 C ATOM 87 CD LYS A 7 15.135 -4.107 -0.036 1.00 0.00 C ATOM 88 CE LYS A 7 14.081 -4.833 -0.873 1.00 0.00 C ATOM 89 NZ LYS A 7 13.674 -3.970 -2.017 1.00 0.00 N ATOM 0 H LYS A 7 16.943 -5.691 3.432 1.00 0.00 H new ATOM 0 HA LYS A 7 18.671 -5.988 1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 7 16.603 -6.122 -0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 7 16.289 -6.851 1.497 1.00 0.00 H new ATOM 0 HG2 LYS A 7 14.491 -5.408 1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 7 15.678 -4.215 2.053 1.00 0.00 H new ATOM 0 HD2 LYS A 7 14.793 -3.101 0.205 1.00 0.00 H new ATOM 0 HD3 LYS A 7 16.058 -4.002 -0.606 1.00 0.00 H new ATOM 0 HE2 LYS A 7 14.481 -5.778 -1.241 1.00 0.00 H new ATOM 0 HE3 LYS A 7 13.214 -5.072 -0.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.957 -4.464 -2.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 13.276 -3.080 -1.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 14.504 -3.764 -2.609 1.00 0.00 H new ATOM 103 N CYS A 8 18.888 -3.821 -0.048 1.00 0.00 N ATOM 104 CA CYS A 8 19.127 -2.478 -0.643 1.00 0.00 C ATOM 105 C CYS A 8 18.496 -2.396 -2.039 1.00 0.00 C ATOM 106 O CYS A 8 18.463 -3.364 -2.773 1.00 0.00 O ATOM 107 CB CYS A 8 20.636 -2.226 -0.727 1.00 0.00 C ATOM 108 SG CYS A 8 21.306 -2.793 -2.315 1.00 0.00 S ATOM 0 H CYS A 8 19.409 -4.587 -0.474 1.00 0.00 H new ATOM 0 HA CYS A 8 18.667 -1.716 -0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.838 -1.162 -0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.140 -2.743 0.089 1.00 0.00 H new ATOM 113 N SER A 9 18.002 -1.243 -2.408 1.00 0.00 N ATOM 114 CA SER A 9 17.381 -1.086 -3.750 1.00 0.00 C ATOM 115 C SER A 9 18.302 -0.227 -4.620 1.00 0.00 C ATOM 116 O SER A 9 18.332 0.982 -4.504 1.00 0.00 O ATOM 117 CB SER A 9 16.023 -0.403 -3.599 1.00 0.00 C ATOM 118 OG SER A 9 15.803 -0.083 -2.231 1.00 0.00 O ATOM 0 H SER A 9 18.004 -0.401 -1.832 1.00 0.00 H new ATOM 0 HA SER A 9 17.240 -2.061 -4.217 1.00 0.00 H new ATOM 0 HB2 SER A 9 15.990 0.502 -4.205 1.00 0.00 H new ATOM 0 HB3 SER A 9 15.232 -1.059 -3.962 1.00 0.00 H new ATOM 0 HG SER A 9 15.351 -0.832 -1.788 1.00 0.00 H new ATOM 124 N LYS A 10 19.060 -0.842 -5.485 1.00 0.00 N ATOM 125 CA LYS A 10 19.989 -0.064 -6.358 1.00 0.00 C ATOM 126 C LYS A 10 19.218 1.007 -7.134 1.00 0.00 C ATOM 127 O LYS A 10 19.630 2.148 -7.208 1.00 0.00 O ATOM 128 CB LYS A 10 20.682 -1.001 -7.351 1.00 0.00 C ATOM 129 CG LYS A 10 21.154 -2.273 -6.636 1.00 0.00 C ATOM 130 CD LYS A 10 20.230 -3.441 -7.000 1.00 0.00 C ATOM 131 CE LYS A 10 19.948 -4.283 -5.753 1.00 0.00 C ATOM 132 NZ LYS A 10 20.786 -5.515 -5.785 1.00 0.00 N ATOM 0 H LYS A 10 19.078 -1.852 -5.627 1.00 0.00 H new ATOM 0 HA LYS A 10 20.735 0.416 -5.725 1.00 0.00 H new ATOM 0 HB2 LYS A 10 19.996 -1.261 -8.157 1.00 0.00 H new ATOM 0 HB3 LYS A 10 21.532 -0.495 -7.808 1.00 0.00 H new ATOM 0 HG2 LYS A 10 22.180 -2.504 -6.923 1.00 0.00 H new ATOM 0 HG3 LYS A 10 21.153 -2.118 -5.557 1.00 0.00 H new ATOM 0 HD2 LYS A 10 19.295 -3.063 -7.414 1.00 0.00 H new ATOM 0 HD3 LYS A 10 20.693 -4.058 -7.770 1.00 0.00 H new ATOM 0 HE2 LYS A 10 20.166 -3.706 -4.854 1.00 0.00 H new ATOM 0 HE3 LYS A 10 18.892 -4.550 -5.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 20.595 -6.087 -4.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 20.557 -6.068 -6.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 21.792 -5.250 -5.804 1.00 0.00 H new ATOM 146 N LEU A 11 18.109 0.647 -7.714 1.00 0.00 N ATOM 147 CA LEU A 11 17.316 1.644 -8.490 1.00 0.00 C ATOM 148 C LEU A 11 16.145 2.153 -7.646 1.00 0.00 C ATOM 149 O LEU A 11 15.029 2.258 -8.117 1.00 0.00 O ATOM 150 CB LEU A 11 16.779 0.988 -9.769 1.00 0.00 C ATOM 151 CG LEU A 11 16.834 1.987 -10.931 1.00 0.00 C ATOM 152 CD1 LEU A 11 16.017 3.233 -10.581 1.00 0.00 C ATOM 153 CD2 LEU A 11 18.288 2.390 -11.196 1.00 0.00 C ATOM 0 H LEU A 11 17.716 -0.294 -7.686 1.00 0.00 H new ATOM 0 HA LEU A 11 17.958 2.485 -8.752 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.369 0.104 -10.010 1.00 0.00 H new ATOM 0 HB3 LEU A 11 15.753 0.654 -9.614 1.00 0.00 H new ATOM 0 HG LEU A 11 16.418 1.520 -11.824 1.00 0.00 H new ATOM 0 HD11 LEU A 11 16.059 3.940 -11.409 1.00 0.00 H new ATOM 0 HD12 LEU A 11 14.981 2.949 -10.398 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.429 3.698 -9.686 1.00 0.00 H new ATOM 0 HD21 LEU A 11 18.324 3.100 -12.022 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.706 2.852 -10.302 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.870 1.505 -11.453 1.00 0.00 H new ATOM 165 N MET A 12 16.390 2.476 -6.404 1.00 0.00 N ATOM 166 CA MET A 12 15.290 2.983 -5.533 1.00 0.00 C ATOM 167 C MET A 12 15.879 3.513 -4.226 1.00 0.00 C ATOM 168 O MET A 12 15.423 4.501 -3.684 1.00 0.00 O ATOM 169 CB MET A 12 14.303 1.849 -5.238 1.00 0.00 C ATOM 170 CG MET A 12 12.960 2.148 -5.908 1.00 0.00 C ATOM 171 SD MET A 12 11.810 0.789 -5.588 1.00 0.00 S ATOM 172 CE MET A 12 12.420 -0.331 -6.872 1.00 0.00 C ATOM 0 H MET A 12 17.304 2.411 -5.955 1.00 0.00 H new ATOM 0 HA MET A 12 14.764 3.790 -6.043 1.00 0.00 H new ATOM 0 HB2 MET A 12 14.701 0.903 -5.605 1.00 0.00 H new ATOM 0 HB3 MET A 12 14.168 1.742 -4.162 1.00 0.00 H new ATOM 0 HG2 MET A 12 12.551 3.083 -5.525 1.00 0.00 H new ATOM 0 HG3 MET A 12 13.098 2.277 -6.982 1.00 0.00 H new ATOM 0 HE1 MET A 12 11.631 -0.512 -7.602 1.00 0.00 H new ATOM 0 HE2 MET A 12 13.279 0.119 -7.370 1.00 0.00 H new ATOM 0 HE3 MET A 12 12.718 -1.276 -6.419 1.00 0.00 H new ATOM 182 N TYR A 13 16.890 2.865 -3.719 1.00 0.00 N ATOM 183 CA TYR A 13 17.519 3.325 -2.447 1.00 0.00 C ATOM 184 C TYR A 13 16.474 3.329 -1.331 1.00 0.00 C ATOM 185 O TYR A 13 16.301 4.308 -0.631 1.00 0.00 O ATOM 186 CB TYR A 13 18.076 4.738 -2.634 1.00 0.00 C ATOM 187 CG TYR A 13 18.982 4.777 -3.844 1.00 0.00 C ATOM 188 CD1 TYR A 13 19.954 3.785 -4.027 1.00 0.00 C ATOM 189 CD2 TYR A 13 18.850 5.809 -4.782 1.00 0.00 C ATOM 190 CE1 TYR A 13 20.792 3.825 -5.148 1.00 0.00 C ATOM 191 CE2 TYR A 13 19.690 5.849 -5.902 1.00 0.00 C ATOM 192 CZ TYR A 13 20.661 4.857 -6.085 1.00 0.00 C ATOM 193 OH TYR A 13 21.489 4.896 -7.189 1.00 0.00 O ATOM 0 H TYR A 13 17.311 2.033 -4.132 1.00 0.00 H new ATOM 0 HA TYR A 13 18.331 2.649 -2.179 1.00 0.00 H new ATOM 0 HB2 TYR A 13 17.258 5.447 -2.758 1.00 0.00 H new ATOM 0 HB3 TYR A 13 18.629 5.041 -1.745 1.00 0.00 H new ATOM 0 HD1 TYR A 13 20.057 2.990 -3.304 1.00 0.00 H new ATOM 0 HD2 TYR A 13 18.101 6.574 -4.642 1.00 0.00 H new ATOM 0 HE1 TYR A 13 21.540 3.059 -5.290 1.00 0.00 H new ATOM 0 HE2 TYR A 13 19.589 6.645 -6.625 1.00 0.00 H new ATOM 0 HH TYR A 13 21.265 5.676 -7.739 1.00 0.00 H new ATOM 203 N ASP A 14 15.779 2.240 -1.160 1.00 0.00 N ATOM 204 CA ASP A 14 14.743 2.169 -0.090 1.00 0.00 C ATOM 205 C ASP A 14 15.425 1.949 1.263 1.00 0.00 C ATOM 206 O ASP A 14 15.126 1.012 1.978 1.00 0.00 O ATOM 207 CB ASP A 14 13.794 1.006 -0.381 1.00 0.00 C ATOM 208 CG ASP A 14 12.379 1.378 0.065 1.00 0.00 C ATOM 209 OD1 ASP A 14 11.934 2.460 -0.283 1.00 0.00 O ATOM 210 OD2 ASP A 14 11.764 0.575 0.748 1.00 0.00 O ATOM 0 H ASP A 14 15.884 1.392 -1.717 1.00 0.00 H new ATOM 0 HA ASP A 14 14.178 3.101 -0.064 1.00 0.00 H new ATOM 0 HB2 ASP A 14 13.802 0.774 -1.446 1.00 0.00 H new ATOM 0 HB3 ASP A 14 14.128 0.110 0.143 1.00 0.00 H new ATOM 215 N CYS A 15 16.340 2.810 1.619 1.00 0.00 N ATOM 216 CA CYS A 15 17.047 2.660 2.921 1.00 0.00 C ATOM 217 C CYS A 15 16.647 3.809 3.847 1.00 0.00 C ATOM 218 O CYS A 15 17.058 4.944 3.667 1.00 0.00 O ATOM 219 CB CYS A 15 18.554 2.681 2.680 1.00 0.00 C ATOM 220 SG CYS A 15 18.981 1.375 1.504 1.00 0.00 S ATOM 0 H CYS A 15 16.628 3.614 1.061 1.00 0.00 H new ATOM 0 HA CYS A 15 16.773 1.714 3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 15 18.859 3.652 2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 15 19.087 2.531 3.619 1.00 0.00 H new ATOM 225 N CYS A 16 15.838 3.509 4.834 1.00 0.00 N ATOM 226 CA CYS A 16 15.366 4.552 5.801 1.00 0.00 C ATOM 227 C CYS A 16 16.449 5.602 6.070 1.00 0.00 C ATOM 228 O CYS A 16 16.179 6.787 6.073 1.00 0.00 O ATOM 229 CB CYS A 16 14.998 3.886 7.129 1.00 0.00 C ATOM 230 SG CYS A 16 13.632 2.722 6.888 1.00 0.00 S ATOM 0 H CYS A 16 15.479 2.571 5.014 1.00 0.00 H new ATOM 0 HA CYS A 16 14.500 5.046 5.360 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.864 3.363 7.534 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.714 4.645 7.858 1.00 0.00 H new ATOM 235 N THR A 17 17.663 5.185 6.308 1.00 0.00 N ATOM 236 CA THR A 17 18.738 6.180 6.588 1.00 0.00 C ATOM 237 C THR A 17 19.920 6.012 5.624 1.00 0.00 C ATOM 238 O THR A 17 21.018 5.687 6.036 1.00 0.00 O ATOM 239 CB THR A 17 19.227 5.996 8.027 1.00 0.00 C ATOM 240 OG1 THR A 17 20.331 6.858 8.264 1.00 0.00 O ATOM 241 CG2 THR A 17 19.656 4.543 8.240 1.00 0.00 C ATOM 0 H THR A 17 17.956 4.208 6.321 1.00 0.00 H new ATOM 0 HA THR A 17 18.327 7.180 6.450 1.00 0.00 H new ATOM 0 HB THR A 17 18.421 6.239 8.719 1.00 0.00 H new ATOM 0 HG1 THR A 17 21.061 6.630 7.652 1.00 0.00 H new ATOM 0 HG21 THR A 17 20.004 4.413 9.265 1.00 0.00 H new ATOM 0 HG22 THR A 17 18.808 3.883 8.058 1.00 0.00 H new ATOM 0 HG23 THR A 17 20.462 4.297 7.549 1.00 0.00 H new ATOM 249 N GLY A 18 19.721 6.240 4.350 1.00 0.00 N ATOM 250 CA GLY A 18 20.863 6.099 3.394 1.00 0.00 C ATOM 251 C GLY A 18 20.406 5.464 2.082 1.00 0.00 C ATOM 252 O GLY A 18 19.282 5.635 1.652 1.00 0.00 O ATOM 0 H GLY A 18 18.831 6.514 3.934 1.00 0.00 H new ATOM 0 HA2 GLY A 18 21.298 7.078 3.195 1.00 0.00 H new ATOM 0 HA3 GLY A 18 21.645 5.488 3.844 1.00 0.00 H new ATOM 256 N SER A 19 21.284 4.738 1.438 1.00 0.00 N ATOM 257 CA SER A 19 20.926 4.087 0.145 1.00 0.00 C ATOM 258 C SER A 19 21.497 2.666 0.116 1.00 0.00 C ATOM 259 O SER A 19 21.812 2.093 1.144 1.00 0.00 O ATOM 260 CB SER A 19 21.513 4.898 -1.011 1.00 0.00 C ATOM 261 OG SER A 19 22.928 4.758 -1.009 1.00 0.00 O ATOM 0 H SER A 19 22.238 4.568 1.755 1.00 0.00 H new ATOM 0 HA SER A 19 19.841 4.044 0.045 1.00 0.00 H new ATOM 0 HB2 SER A 19 21.103 4.551 -1.959 1.00 0.00 H new ATOM 0 HB3 SER A 19 21.239 5.948 -0.910 1.00 0.00 H new ATOM 0 HG SER A 19 23.309 5.275 -1.749 1.00 0.00 H new ATOM 267 N CYS A 20 21.632 2.090 -1.051 1.00 0.00 N ATOM 268 CA CYS A 20 22.179 0.708 -1.141 1.00 0.00 C ATOM 269 C CYS A 20 23.673 0.715 -0.804 1.00 0.00 C ATOM 270 O CYS A 20 24.358 1.703 -0.983 1.00 0.00 O ATOM 271 CB CYS A 20 21.953 0.163 -2.559 1.00 0.00 C ATOM 272 SG CYS A 20 22.756 -1.453 -2.746 1.00 0.00 S ATOM 0 H CYS A 20 21.387 2.519 -1.943 1.00 0.00 H new ATOM 0 HA CYS A 20 21.666 0.065 -0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 20 20.885 0.071 -2.755 1.00 0.00 H new ATOM 0 HB3 CYS A 20 22.353 0.863 -3.293 1.00 0.00 H new ATOM 277 N ARG A 21 24.176 -0.389 -0.314 1.00 0.00 N ATOM 278 CA ARG A 21 25.618 -0.467 0.042 1.00 0.00 C ATOM 279 C ARG A 21 26.108 -1.908 -0.130 1.00 0.00 C ATOM 280 O ARG A 21 26.060 -2.706 0.786 1.00 0.00 O ATOM 281 CB ARG A 21 25.809 -0.031 1.499 1.00 0.00 C ATOM 282 CG ARG A 21 26.663 1.239 1.545 1.00 0.00 C ATOM 283 CD ARG A 21 28.139 0.860 1.685 1.00 0.00 C ATOM 284 NE ARG A 21 28.734 0.666 0.329 1.00 0.00 N ATOM 285 CZ ARG A 21 28.970 1.693 -0.451 1.00 0.00 C ATOM 286 NH1 ARG A 21 28.685 2.909 -0.061 1.00 0.00 N ATOM 287 NH2 ARG A 21 29.495 1.499 -1.630 1.00 0.00 N ATOM 0 H ARG A 21 23.644 -1.243 -0.146 1.00 0.00 H new ATOM 0 HA ARG A 21 26.191 0.192 -0.611 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.841 0.152 1.965 1.00 0.00 H new ATOM 0 HB3 ARG A 21 26.291 -0.827 2.068 1.00 0.00 H new ATOM 0 HG2 ARG A 21 26.512 1.824 0.638 1.00 0.00 H new ATOM 0 HG3 ARG A 21 26.357 1.865 2.383 1.00 0.00 H new ATOM 0 HD2 ARG A 21 28.677 1.642 2.221 1.00 0.00 H new ATOM 0 HD3 ARG A 21 28.237 -0.054 2.271 1.00 0.00 H new ATOM 0 HE ARG A 21 28.959 -0.275 0.006 1.00 0.00 H new ATOM 0 HH11 ARG A 21 28.274 3.066 0.859 1.00 0.00 H new ATOM 0 HH12 ARG A 21 28.874 3.700 -0.677 1.00 0.00 H new ATOM 0 HH21 ARG A 21 29.719 0.553 -1.939 1.00 0.00 H new ATOM 0 HH22 ARG A 21 29.681 2.293 -2.242 1.00 0.00 H new ATOM 301 N SER A 22 26.578 -2.241 -1.301 1.00 0.00 N ATOM 302 CA SER A 22 27.082 -3.625 -1.553 1.00 0.00 C ATOM 303 C SER A 22 25.926 -4.631 -1.500 1.00 0.00 C ATOM 304 O SER A 22 26.118 -5.787 -1.176 1.00 0.00 O ATOM 305 CB SER A 22 28.129 -3.992 -0.497 1.00 0.00 C ATOM 306 OG SER A 22 29.372 -4.244 -1.138 1.00 0.00 O ATOM 0 H SER A 22 26.636 -1.611 -2.101 1.00 0.00 H new ATOM 0 HA SER A 22 27.535 -3.659 -2.544 1.00 0.00 H new ATOM 0 HB2 SER A 22 28.236 -3.181 0.223 1.00 0.00 H new ATOM 0 HB3 SER A 22 27.808 -4.873 0.060 1.00 0.00 H new ATOM 0 HG SER A 22 30.045 -4.478 -0.465 1.00 0.00 H new ATOM 312 N GLY A 23 24.733 -4.207 -1.820 1.00 0.00 N ATOM 313 CA GLY A 23 23.576 -5.149 -1.791 1.00 0.00 C ATOM 314 C GLY A 23 22.742 -4.929 -0.526 1.00 0.00 C ATOM 315 O GLY A 23 21.570 -5.250 -0.488 1.00 0.00 O ATOM 0 H GLY A 23 24.509 -3.252 -2.100 1.00 0.00 H new ATOM 0 HA2 GLY A 23 22.955 -5.000 -2.674 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.935 -6.178 -1.824 1.00 0.00 H new ATOM 319 N LYS A 24 23.330 -4.386 0.507 1.00 0.00 N ATOM 320 CA LYS A 24 22.556 -4.153 1.762 1.00 0.00 C ATOM 321 C LYS A 24 22.456 -2.650 2.029 1.00 0.00 C ATOM 322 O LYS A 24 23.375 -1.898 1.769 1.00 0.00 O ATOM 323 CB LYS A 24 23.258 -4.845 2.935 1.00 0.00 C ATOM 324 CG LYS A 24 22.330 -5.909 3.524 1.00 0.00 C ATOM 325 CD LYS A 24 23.045 -6.631 4.663 1.00 0.00 C ATOM 326 CE LYS A 24 22.277 -7.903 5.025 1.00 0.00 C ATOM 327 NZ LYS A 24 22.888 -9.067 4.323 1.00 0.00 N ATOM 0 H LYS A 24 24.307 -4.095 0.537 1.00 0.00 H new ATOM 0 HA LYS A 24 21.553 -4.565 1.653 1.00 0.00 H new ATOM 0 HB2 LYS A 24 24.188 -5.303 2.598 1.00 0.00 H new ATOM 0 HB3 LYS A 24 23.522 -4.113 3.699 1.00 0.00 H new ATOM 0 HG2 LYS A 24 21.414 -5.446 3.891 1.00 0.00 H new ATOM 0 HG3 LYS A 24 22.040 -6.622 2.752 1.00 0.00 H new ATOM 0 HD2 LYS A 24 24.064 -6.881 4.366 1.00 0.00 H new ATOM 0 HD3 LYS A 24 23.118 -5.978 5.533 1.00 0.00 H new ATOM 0 HE2 LYS A 24 22.301 -8.061 6.103 1.00 0.00 H new ATOM 0 HE3 LYS A 24 21.230 -7.802 4.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 22.367 -9.933 4.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 22.843 -8.915 3.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 23.881 -9.166 4.615 1.00 0.00 H new ATOM 341 N CYS A 25 21.337 -2.210 2.541 1.00 0.00 N ATOM 342 CA CYS A 25 21.150 -0.761 2.828 1.00 0.00 C ATOM 343 C CYS A 25 22.330 -0.223 3.640 1.00 0.00 C ATOM 344 O CYS A 25 22.787 -0.854 4.573 1.00 0.00 O ATOM 345 CB CYS A 25 19.857 -0.579 3.621 1.00 0.00 C ATOM 346 SG CYS A 25 18.486 -0.326 2.471 1.00 0.00 S ATOM 0 H CYS A 25 20.538 -2.800 2.774 1.00 0.00 H new ATOM 0 HA CYS A 25 21.095 -0.210 1.889 1.00 0.00 H new ATOM 0 HB2 CYS A 25 19.670 -1.456 4.241 1.00 0.00 H new ATOM 0 HB3 CYS A 25 19.946 0.274 4.293 1.00 0.00 H new HETATM 351 N NH2 A 26 22.848 0.931 3.317 1.00 0.00 N TER 354 NH2 A 26