USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 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 Set 1.1: A 2 LYS NZ :NH3+ -116:sc= -0.877 (180deg=-0.0245) USER MOD Set 1.2: A 7 LYS NZ :NH3+ 151:sc= -1.32 (180deg=-1.72) USER MOD Single : A 1 CYS N :NH3+ -134:sc= 0.191 (180deg=0.00138) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.376 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -65:sc= 0.563 USER MOD Single : A 17 THR OG1 : rot -46:sc= 0.65 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 15.248 27.813 -3.280 1.00 0.00 N ATOM 2 CA CYS A 1 15.403 26.692 -4.249 1.00 0.00 C ATOM 3 C CYS A 1 14.117 26.532 -5.072 1.00 0.00 C ATOM 4 O CYS A 1 13.190 27.304 -4.915 1.00 0.00 O ATOM 5 CB CYS A 1 15.702 25.396 -3.479 1.00 0.00 C ATOM 6 SG CYS A 1 14.539 24.862 -2.198 1.00 0.00 S ATOM 0 H1 CYS A 1 16.096 28.415 -3.307 1.00 0.00 H new ATOM 0 H2 CYS A 1 14.413 28.379 -3.534 1.00 0.00 H new ATOM 0 H3 CYS A 1 15.127 27.429 -2.321 1.00 0.00 H new ATOM 0 HA CYS A 1 16.228 26.907 -4.928 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.785 24.590 -4.208 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.681 25.506 -3.012 1.00 0.00 H new ATOM 13 N LYS A 2 14.100 25.536 -5.925 1.00 0.00 N ATOM 14 CA LYS A 2 12.897 25.282 -6.786 1.00 0.00 C ATOM 15 C LYS A 2 12.286 23.891 -6.565 1.00 0.00 C ATOM 16 O LYS A 2 12.949 22.959 -6.154 1.00 0.00 O ATOM 17 CB LYS A 2 13.307 25.436 -8.262 1.00 0.00 C ATOM 18 CG LYS A 2 13.116 26.905 -8.723 1.00 0.00 C ATOM 19 CD LYS A 2 11.608 27.262 -8.836 1.00 0.00 C ATOM 20 CE LYS A 2 11.357 28.101 -10.102 1.00 0.00 C ATOM 21 NZ LYS A 2 12.039 29.422 -9.990 1.00 0.00 N ATOM 0 H LYS A 2 14.871 24.883 -6.064 1.00 0.00 H new ATOM 0 HA LYS A 2 12.133 26.009 -6.511 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.348 25.140 -8.390 1.00 0.00 H new ATOM 0 HB3 LYS A 2 12.708 24.771 -8.884 1.00 0.00 H new ATOM 0 HG2 LYS A 2 13.601 27.578 -8.015 1.00 0.00 H new ATOM 0 HG3 LYS A 2 13.602 27.053 -9.688 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.012 26.350 -8.870 1.00 0.00 H new ATOM 0 HD3 LYS A 2 11.290 27.817 -7.953 1.00 0.00 H new ATOM 0 HE2 LYS A 2 11.724 27.568 -10.979 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.286 28.248 -10.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 11.328 30.180 -9.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.589 29.455 -9.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 12.677 29.553 -10.801 1.00 0.00 H new ATOM 35 N GLY A 3 11.012 23.822 -6.861 1.00 0.00 N ATOM 36 CA GLY A 3 10.221 22.559 -6.718 1.00 0.00 C ATOM 37 C GLY A 3 10.265 21.686 -7.981 1.00 0.00 C ATOM 38 O GLY A 3 10.885 22.029 -8.970 1.00 0.00 O ATOM 0 H GLY A 3 10.470 24.614 -7.207 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.606 21.988 -5.873 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.185 22.808 -6.489 1.00 0.00 H new ATOM 42 N LYS A 4 9.585 20.570 -7.896 1.00 0.00 N ATOM 43 CA LYS A 4 9.529 19.608 -9.035 1.00 0.00 C ATOM 44 C LYS A 4 8.978 20.226 -10.332 1.00 0.00 C ATOM 45 O LYS A 4 8.031 20.988 -10.306 1.00 0.00 O ATOM 46 CB LYS A 4 8.655 18.408 -8.610 1.00 0.00 C ATOM 47 CG LYS A 4 9.323 17.089 -9.058 1.00 0.00 C ATOM 48 CD LYS A 4 8.663 15.923 -8.303 1.00 0.00 C ATOM 49 CE LYS A 4 9.286 14.595 -8.763 1.00 0.00 C ATOM 50 NZ LYS A 4 8.586 13.455 -8.108 1.00 0.00 N ATOM 0 H LYS A 4 9.058 20.282 -7.071 1.00 0.00 H new ATOM 0 HA LYS A 4 10.549 19.298 -9.260 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.521 18.409 -7.528 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.663 18.493 -9.054 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.211 16.955 -10.134 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.393 17.117 -8.850 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.799 16.048 -7.229 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.589 15.917 -8.489 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.212 14.504 -9.847 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.347 14.574 -8.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.011 12.560 -8.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.678 13.538 -7.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.579 13.470 -8.368 1.00 0.00 H new ATOM 64 N GLY A 5 9.605 19.868 -11.426 1.00 0.00 N ATOM 65 CA GLY A 5 9.196 20.376 -12.771 1.00 0.00 C ATOM 66 C GLY A 5 9.454 21.876 -12.952 1.00 0.00 C ATOM 67 O GLY A 5 8.972 22.464 -13.901 1.00 0.00 O ATOM 0 H GLY A 5 10.401 19.230 -11.442 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.737 19.825 -13.541 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.135 20.175 -12.921 1.00 0.00 H new ATOM 71 N ALA A 6 10.206 22.454 -12.047 1.00 0.00 N ATOM 72 CA ALA A 6 10.513 23.915 -12.139 1.00 0.00 C ATOM 73 C ALA A 6 11.518 24.193 -13.259 1.00 0.00 C ATOM 74 O ALA A 6 12.178 23.293 -13.741 1.00 0.00 O ATOM 75 CB ALA A 6 11.086 24.379 -10.813 1.00 0.00 C ATOM 0 H ALA A 6 10.621 21.976 -11.247 1.00 0.00 H new ATOM 0 HA ALA A 6 9.595 24.457 -12.365 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.314 25.443 -10.868 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.358 24.204 -10.021 1.00 0.00 H new ATOM 0 HB3 ALA A 6 11.998 23.823 -10.596 1.00 0.00 H new ATOM 81 N LYS A 7 11.604 25.444 -13.635 1.00 0.00 N ATOM 82 CA LYS A 7 12.546 25.852 -14.719 1.00 0.00 C ATOM 83 C LYS A 7 13.987 25.981 -14.185 1.00 0.00 C ATOM 84 O LYS A 7 14.488 27.066 -13.958 1.00 0.00 O ATOM 85 CB LYS A 7 12.048 27.203 -15.321 1.00 0.00 C ATOM 86 CG LYS A 7 11.733 28.257 -14.217 1.00 0.00 C ATOM 87 CD LYS A 7 10.207 28.313 -13.927 1.00 0.00 C ATOM 88 CE LYS A 7 9.796 29.749 -13.548 1.00 0.00 C ATOM 89 NZ LYS A 7 10.464 30.159 -12.281 1.00 0.00 N ATOM 0 H LYS A 7 11.057 26.206 -13.233 1.00 0.00 H new ATOM 0 HA LYS A 7 12.564 25.087 -15.496 1.00 0.00 H new ATOM 0 HB2 LYS A 7 12.807 27.601 -15.995 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.153 27.025 -15.918 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.272 28.006 -13.304 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.084 29.239 -14.535 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.649 27.986 -14.804 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.957 27.628 -13.117 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.068 30.436 -14.349 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.714 29.806 -13.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.601 31.190 -12.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.870 29.887 -11.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.388 29.687 -12.207 1.00 0.00 H new ATOM 103 N CYS A 8 14.612 24.843 -13.997 1.00 0.00 N ATOM 104 CA CYS A 8 16.019 24.811 -13.483 1.00 0.00 C ATOM 105 C CYS A 8 16.975 25.071 -14.667 1.00 0.00 C ATOM 106 O CYS A 8 16.571 25.649 -15.659 1.00 0.00 O ATOM 107 CB CYS A 8 16.280 23.434 -12.866 1.00 0.00 C ATOM 108 SG CYS A 8 16.936 22.101 -13.896 1.00 0.00 S ATOM 0 H CYS A 8 14.204 23.926 -14.179 1.00 0.00 H new ATOM 0 HA CYS A 8 16.180 25.575 -12.722 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.972 23.575 -12.036 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.339 23.084 -12.441 1.00 0.00 H new ATOM 113 N SER A 9 18.209 24.653 -14.537 1.00 0.00 N ATOM 114 CA SER A 9 19.208 24.847 -15.633 1.00 0.00 C ATOM 115 C SER A 9 20.379 23.899 -15.449 1.00 0.00 C ATOM 116 O SER A 9 20.650 23.392 -14.378 1.00 0.00 O ATOM 117 CB SER A 9 19.744 26.285 -15.641 1.00 0.00 C ATOM 118 OG SER A 9 20.668 26.352 -16.720 1.00 0.00 O ATOM 0 H SER A 9 18.571 24.180 -13.709 1.00 0.00 H new ATOM 0 HA SER A 9 18.704 24.644 -16.578 1.00 0.00 H new ATOM 0 HB2 SER A 9 18.935 27.003 -15.775 1.00 0.00 H new ATOM 0 HB3 SER A 9 20.230 26.526 -14.695 1.00 0.00 H new ATOM 0 HG SER A 9 21.043 27.256 -16.774 1.00 0.00 H new ATOM 124 N ARG A 10 21.044 23.716 -16.551 1.00 0.00 N ATOM 125 CA ARG A 10 22.235 22.817 -16.590 1.00 0.00 C ATOM 126 C ARG A 10 23.353 23.419 -15.731 1.00 0.00 C ATOM 127 O ARG A 10 24.119 22.707 -15.116 1.00 0.00 O ATOM 128 CB ARG A 10 22.695 22.661 -18.061 1.00 0.00 C ATOM 129 CG ARG A 10 22.935 24.040 -18.744 1.00 0.00 C ATOM 130 CD ARG A 10 24.443 24.303 -18.881 1.00 0.00 C ATOM 131 NE ARG A 10 24.981 23.372 -19.921 1.00 0.00 N ATOM 132 CZ ARG A 10 26.172 23.533 -20.440 1.00 0.00 C ATOM 133 NH1 ARG A 10 26.937 24.523 -20.063 1.00 0.00 N ATOM 134 NH2 ARG A 10 26.567 22.677 -21.340 1.00 0.00 N ATOM 0 H ARG A 10 20.812 24.156 -17.442 1.00 0.00 H new ATOM 0 HA ARG A 10 21.984 21.834 -16.191 1.00 0.00 H new ATOM 0 HB2 ARG A 10 23.613 22.075 -18.094 1.00 0.00 H new ATOM 0 HB3 ARG A 10 21.942 22.105 -18.620 1.00 0.00 H new ATOM 0 HG2 ARG A 10 22.464 24.055 -19.727 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.471 24.832 -18.156 1.00 0.00 H new ATOM 0 HD2 ARG A 10 24.625 25.339 -19.166 1.00 0.00 H new ATOM 0 HD3 ARG A 10 24.946 24.142 -17.928 1.00 0.00 H new ATOM 0 HE ARG A 10 24.405 22.591 -20.234 1.00 0.00 H new ATOM 0 HH11 ARG A 10 26.608 25.181 -19.357 1.00 0.00 H new ATOM 0 HH12 ARG A 10 27.863 24.637 -20.475 1.00 0.00 H new ATOM 0 HH21 ARG A 10 25.954 21.911 -21.619 1.00 0.00 H new ATOM 0 HH22 ARG A 10 27.489 22.773 -21.765 1.00 0.00 H new ATOM 148 N LEU A 11 23.398 24.725 -15.730 1.00 0.00 N ATOM 149 CA LEU A 11 24.423 25.477 -14.944 1.00 0.00 C ATOM 150 C LEU A 11 23.840 25.929 -13.596 1.00 0.00 C ATOM 151 O LEU A 11 24.526 26.575 -12.827 1.00 0.00 O ATOM 152 CB LEU A 11 24.885 26.706 -15.786 1.00 0.00 C ATOM 153 CG LEU A 11 26.441 26.854 -15.832 1.00 0.00 C ATOM 154 CD1 LEU A 11 27.038 27.008 -14.414 1.00 0.00 C ATOM 155 CD2 LEU A 11 27.094 25.648 -16.548 1.00 0.00 C ATOM 0 H LEU A 11 22.752 25.316 -16.253 1.00 0.00 H new ATOM 0 HA LEU A 11 25.278 24.834 -14.735 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.503 26.610 -16.802 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.450 27.613 -15.367 1.00 0.00 H new ATOM 0 HG LEU A 11 26.660 27.760 -16.398 1.00 0.00 H new ATOM 0 HD11 LEU A 11 28.121 27.108 -14.484 1.00 0.00 H new ATOM 0 HD12 LEU A 11 26.621 27.896 -13.938 1.00 0.00 H new ATOM 0 HD13 LEU A 11 26.793 26.128 -13.819 1.00 0.00 H new ATOM 0 HD21 LEU A 11 28.176 25.778 -16.565 1.00 0.00 H new ATOM 0 HD22 LEU A 11 26.847 24.730 -16.014 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.720 25.585 -17.570 1.00 0.00 H new ATOM 167 N MET A 12 22.601 25.580 -13.340 1.00 0.00 N ATOM 168 CA MET A 12 21.949 25.978 -12.061 1.00 0.00 C ATOM 169 C MET A 12 21.026 24.874 -11.546 1.00 0.00 C ATOM 170 O MET A 12 19.866 24.785 -11.904 1.00 0.00 O ATOM 171 CB MET A 12 21.112 27.285 -12.256 1.00 0.00 C ATOM 172 CG MET A 12 21.888 28.355 -13.047 1.00 0.00 C ATOM 173 SD MET A 12 21.082 29.965 -13.252 1.00 0.00 S ATOM 174 CE MET A 12 21.629 30.726 -11.703 1.00 0.00 C ATOM 0 H MET A 12 22.014 25.033 -13.969 1.00 0.00 H new ATOM 0 HA MET A 12 22.740 26.152 -11.332 1.00 0.00 H new ATOM 0 HB2 MET A 12 20.186 27.048 -12.780 1.00 0.00 H new ATOM 0 HB3 MET A 12 20.833 27.686 -11.281 1.00 0.00 H new ATOM 0 HG2 MET A 12 22.846 28.515 -12.552 1.00 0.00 H new ATOM 0 HG3 MET A 12 22.104 27.955 -14.038 1.00 0.00 H new ATOM 0 HE1 MET A 12 21.233 31.739 -11.635 1.00 0.00 H new ATOM 0 HE2 MET A 12 21.266 30.137 -10.860 1.00 0.00 H new ATOM 0 HE3 MET A 12 22.718 30.760 -11.679 1.00 0.00 H new ATOM 184 N TYR A 13 21.617 24.057 -10.717 1.00 0.00 N ATOM 185 CA TYR A 13 20.896 22.907 -10.077 1.00 0.00 C ATOM 186 C TYR A 13 20.253 23.517 -8.809 1.00 0.00 C ATOM 187 O TYR A 13 20.450 23.069 -7.695 1.00 0.00 O ATOM 188 CB TYR A 13 21.912 21.803 -9.698 1.00 0.00 C ATOM 189 CG TYR A 13 22.754 21.385 -10.916 1.00 0.00 C ATOM 190 CD1 TYR A 13 23.868 22.117 -11.284 1.00 0.00 C ATOM 191 CD2 TYR A 13 22.415 20.269 -11.657 1.00 0.00 C ATOM 192 CE1 TYR A 13 24.627 21.739 -12.371 1.00 0.00 C ATOM 193 CE2 TYR A 13 23.175 19.891 -12.744 1.00 0.00 C ATOM 194 CZ TYR A 13 24.286 20.625 -13.109 1.00 0.00 C ATOM 195 OH TYR A 13 25.049 20.248 -14.196 1.00 0.00 O ATOM 0 H TYR A 13 22.597 24.137 -10.446 1.00 0.00 H new ATOM 0 HA TYR A 13 20.155 22.448 -10.732 1.00 0.00 H new ATOM 0 HB2 TYR A 13 22.567 22.164 -8.905 1.00 0.00 H new ATOM 0 HB3 TYR A 13 21.382 20.936 -9.303 1.00 0.00 H new ATOM 0 HD1 TYR A 13 24.146 22.992 -10.715 1.00 0.00 H new ATOM 0 HD2 TYR A 13 21.547 19.688 -11.382 1.00 0.00 H new ATOM 0 HE1 TYR A 13 25.495 22.320 -12.647 1.00 0.00 H new ATOM 0 HE2 TYR A 13 22.899 19.016 -13.313 1.00 0.00 H new ATOM 0 HH TYR A 13 24.989 20.935 -14.892 1.00 0.00 H new ATOM 205 N ASP A 14 19.487 24.547 -9.061 1.00 0.00 N ATOM 206 CA ASP A 14 18.765 25.316 -8.007 1.00 0.00 C ATOM 207 C ASP A 14 17.655 24.543 -7.286 1.00 0.00 C ATOM 208 O ASP A 14 17.181 24.984 -6.257 1.00 0.00 O ATOM 209 CB ASP A 14 18.225 26.588 -8.707 1.00 0.00 C ATOM 210 CG ASP A 14 16.700 26.553 -8.907 1.00 0.00 C ATOM 211 OD1 ASP A 14 16.290 25.972 -9.899 1.00 0.00 O ATOM 212 OD2 ASP A 14 16.041 27.110 -8.043 1.00 0.00 O ATOM 0 H ASP A 14 19.327 24.901 -10.004 1.00 0.00 H new ATOM 0 HA ASP A 14 19.457 25.550 -7.198 1.00 0.00 H new ATOM 0 HB2 ASP A 14 18.490 27.464 -8.115 1.00 0.00 H new ATOM 0 HB3 ASP A 14 18.712 26.699 -9.676 1.00 0.00 H new ATOM 217 N CYS A 15 17.274 23.424 -7.844 1.00 0.00 N ATOM 218 CA CYS A 15 16.201 22.598 -7.219 1.00 0.00 C ATOM 219 C CYS A 15 16.574 22.244 -5.775 1.00 0.00 C ATOM 220 O CYS A 15 17.729 22.013 -5.470 1.00 0.00 O ATOM 221 CB CYS A 15 16.031 21.347 -8.060 1.00 0.00 C ATOM 222 SG CYS A 15 16.107 21.596 -9.848 1.00 0.00 S ATOM 0 H CYS A 15 17.662 23.046 -8.709 1.00 0.00 H new ATOM 0 HA CYS A 15 15.263 23.151 -7.184 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.804 20.632 -7.777 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.071 20.893 -7.814 1.00 0.00 H new ATOM 227 N CYS A 16 15.569 22.216 -4.937 1.00 0.00 N ATOM 228 CA CYS A 16 15.765 21.895 -3.496 1.00 0.00 C ATOM 229 C CYS A 16 16.447 20.544 -3.289 1.00 0.00 C ATOM 230 O CYS A 16 17.358 20.422 -2.493 1.00 0.00 O ATOM 231 CB CYS A 16 14.389 21.923 -2.845 1.00 0.00 C ATOM 232 SG CYS A 16 13.432 23.438 -3.107 1.00 0.00 S ATOM 0 H CYS A 16 14.602 22.407 -5.200 1.00 0.00 H new ATOM 0 HA CYS A 16 16.429 22.629 -3.040 1.00 0.00 H new ATOM 0 HB2 CYS A 16 13.811 21.079 -3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.511 21.772 -1.772 1.00 0.00 H new ATOM 237 N THR A 17 15.969 19.580 -4.028 1.00 0.00 N ATOM 238 CA THR A 17 16.529 18.193 -3.945 1.00 0.00 C ATOM 239 C THR A 17 17.421 17.870 -5.159 1.00 0.00 C ATOM 240 O THR A 17 17.481 16.747 -5.619 1.00 0.00 O ATOM 241 CB THR A 17 15.309 17.227 -3.824 1.00 0.00 C ATOM 242 OG1 THR A 17 15.861 15.936 -3.594 1.00 0.00 O ATOM 243 CG2 THR A 17 14.503 17.110 -5.138 1.00 0.00 C ATOM 0 H THR A 17 15.205 19.692 -4.695 1.00 0.00 H new ATOM 0 HA THR A 17 17.181 18.083 -3.079 1.00 0.00 H new ATOM 0 HB THR A 17 14.647 17.599 -3.042 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.603 15.782 -4.215 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.668 16.425 -4.993 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.123 18.092 -5.420 1.00 0.00 H new ATOM 0 HG23 THR A 17 15.150 16.731 -5.929 1.00 0.00 H new ATOM 251 N GLY A 18 18.093 18.896 -5.621 1.00 0.00 N ATOM 252 CA GLY A 18 19.019 18.797 -6.799 1.00 0.00 C ATOM 253 C GLY A 18 18.446 17.901 -7.911 1.00 0.00 C ATOM 254 O GLY A 18 19.147 17.113 -8.517 1.00 0.00 O ATOM 0 H GLY A 18 18.037 19.831 -5.217 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.206 19.794 -7.198 1.00 0.00 H new ATOM 0 HA3 GLY A 18 19.980 18.399 -6.472 1.00 0.00 H new ATOM 258 N SER A 19 17.170 18.075 -8.124 1.00 0.00 N ATOM 259 CA SER A 19 16.411 17.302 -9.155 1.00 0.00 C ATOM 260 C SER A 19 16.606 17.835 -10.580 1.00 0.00 C ATOM 261 O SER A 19 16.238 17.174 -11.532 1.00 0.00 O ATOM 262 CB SER A 19 14.935 17.368 -8.777 1.00 0.00 C ATOM 263 OG SER A 19 14.574 16.043 -8.412 1.00 0.00 O ATOM 0 H SER A 19 16.601 18.745 -7.608 1.00 0.00 H new ATOM 0 HA SER A 19 16.787 16.279 -9.164 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.773 18.060 -7.951 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.332 17.722 -9.613 1.00 0.00 H new ATOM 0 HG SER A 19 13.629 16.021 -8.155 1.00 0.00 H new ATOM 269 N CYS A 20 17.173 19.011 -10.662 1.00 0.00 N ATOM 270 CA CYS A 20 17.442 19.689 -11.967 1.00 0.00 C ATOM 271 C CYS A 20 17.838 18.748 -13.106 1.00 0.00 C ATOM 272 O CYS A 20 18.677 17.881 -12.960 1.00 0.00 O ATOM 273 CB CYS A 20 18.549 20.728 -11.776 1.00 0.00 C ATOM 274 SG CYS A 20 18.808 21.818 -13.194 1.00 0.00 S ATOM 0 H CYS A 20 17.471 19.548 -9.848 1.00 0.00 H new ATOM 0 HA CYS A 20 16.499 20.147 -12.264 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.311 21.337 -10.904 1.00 0.00 H new ATOM 0 HB3 CYS A 20 19.482 20.209 -11.557 1.00 0.00 H new ATOM 279 N ARG A 21 17.185 18.986 -14.213 1.00 0.00 N ATOM 280 CA ARG A 21 17.398 18.198 -15.453 1.00 0.00 C ATOM 281 C ARG A 21 17.622 19.183 -16.601 1.00 0.00 C ATOM 282 O ARG A 21 16.852 19.262 -17.542 1.00 0.00 O ATOM 283 CB ARG A 21 16.146 17.313 -15.691 1.00 0.00 C ATOM 284 CG ARG A 21 16.471 16.225 -16.737 1.00 0.00 C ATOM 285 CD ARG A 21 15.272 15.259 -16.876 1.00 0.00 C ATOM 286 NE ARG A 21 15.529 14.047 -16.035 1.00 0.00 N ATOM 287 CZ ARG A 21 16.328 13.085 -16.432 1.00 0.00 C ATOM 288 NH1 ARG A 21 16.933 13.152 -17.588 1.00 0.00 N ATOM 289 NH2 ARG A 21 16.496 12.064 -15.636 1.00 0.00 N ATOM 0 H ARG A 21 16.487 19.724 -14.306 1.00 0.00 H new ATOM 0 HA ARG A 21 18.267 17.544 -15.379 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.833 16.850 -14.755 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.315 17.927 -16.037 1.00 0.00 H new ATOM 0 HG2 ARG A 21 16.691 16.687 -17.699 1.00 0.00 H new ATOM 0 HG3 ARG A 21 17.362 15.673 -16.437 1.00 0.00 H new ATOM 0 HD2 ARG A 21 14.352 15.751 -16.558 1.00 0.00 H new ATOM 0 HD3 ARG A 21 15.137 14.973 -17.919 1.00 0.00 H new ATOM 0 HE ARG A 21 15.070 13.967 -15.128 1.00 0.00 H new ATOM 0 HH11 ARG A 21 16.787 13.959 -18.194 1.00 0.00 H new ATOM 0 HH12 ARG A 21 17.552 12.397 -17.884 1.00 0.00 H new ATOM 0 HH21 ARG A 21 16.013 12.033 -14.738 1.00 0.00 H new ATOM 0 HH22 ARG A 21 17.110 11.298 -15.912 1.00 0.00 H new ATOM 303 N SER A 22 18.691 19.922 -16.438 1.00 0.00 N ATOM 304 CA SER A 22 19.133 20.950 -17.434 1.00 0.00 C ATOM 305 C SER A 22 17.962 21.776 -17.959 1.00 0.00 C ATOM 306 O SER A 22 17.859 22.079 -19.134 1.00 0.00 O ATOM 307 CB SER A 22 19.852 20.218 -18.590 1.00 0.00 C ATOM 308 OG SER A 22 21.038 19.717 -17.987 1.00 0.00 O ATOM 0 H SER A 22 19.300 19.852 -15.623 1.00 0.00 H new ATOM 0 HA SER A 22 19.811 21.652 -16.949 1.00 0.00 H new ATOM 0 HB2 SER A 22 19.239 19.414 -18.997 1.00 0.00 H new ATOM 0 HB3 SER A 22 20.077 20.895 -19.414 1.00 0.00 H new ATOM 0 HG SER A 22 21.564 19.230 -18.655 1.00 0.00 H new ATOM 314 N GLY A 23 17.117 22.109 -17.026 1.00 0.00 N ATOM 315 CA GLY A 23 15.906 22.918 -17.353 1.00 0.00 C ATOM 316 C GLY A 23 14.664 22.485 -16.579 1.00 0.00 C ATOM 317 O GLY A 23 13.813 23.314 -16.325 1.00 0.00 O ATOM 0 H GLY A 23 17.212 21.855 -16.043 1.00 0.00 H new ATOM 0 HA2 GLY A 23 16.110 23.967 -17.141 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.705 22.842 -18.422 1.00 0.00 H new ATOM 321 N LYS A 24 14.577 21.226 -16.224 1.00 0.00 N ATOM 322 CA LYS A 24 13.369 20.754 -15.458 1.00 0.00 C ATOM 323 C LYS A 24 13.800 20.150 -14.122 1.00 0.00 C ATOM 324 O LYS A 24 14.609 19.247 -14.109 1.00 0.00 O ATOM 325 CB LYS A 24 12.618 19.700 -16.299 1.00 0.00 C ATOM 326 CG LYS A 24 11.921 20.377 -17.506 1.00 0.00 C ATOM 327 CD LYS A 24 10.726 21.242 -17.030 1.00 0.00 C ATOM 328 CE LYS A 24 9.956 21.759 -18.253 1.00 0.00 C ATOM 329 NZ LYS A 24 8.916 22.733 -17.820 1.00 0.00 N ATOM 0 H LYS A 24 15.276 20.511 -16.425 1.00 0.00 H new ATOM 0 HA LYS A 24 12.709 21.599 -15.260 1.00 0.00 H new ATOM 0 HB2 LYS A 24 13.316 18.941 -16.652 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.878 19.191 -15.681 1.00 0.00 H new ATOM 0 HG2 LYS A 24 12.636 20.999 -18.044 1.00 0.00 H new ATOM 0 HG3 LYS A 24 11.571 19.617 -18.205 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.066 20.653 -16.393 1.00 0.00 H new ATOM 0 HD3 LYS A 24 11.084 22.079 -16.431 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.643 22.234 -18.953 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.490 20.926 -18.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.397 23.080 -18.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.253 22.266 -17.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.370 23.534 -17.336 1.00 0.00 H new ATOM 343 N CYS A 25 13.259 20.641 -13.033 1.00 0.00 N ATOM 344 CA CYS A 25 13.650 20.093 -11.700 1.00 0.00 C ATOM 345 C CYS A 25 12.999 18.721 -11.443 1.00 0.00 C ATOM 346 O CYS A 25 12.089 18.568 -10.656 1.00 0.00 O ATOM 347 CB CYS A 25 13.242 21.137 -10.633 1.00 0.00 C ATOM 348 SG CYS A 25 14.372 22.512 -10.320 1.00 0.00 S ATOM 0 H CYS A 25 12.569 21.392 -13.011 1.00 0.00 H new ATOM 0 HA CYS A 25 14.726 19.922 -11.659 1.00 0.00 H new ATOM 0 HB2 CYS A 25 12.279 21.556 -10.926 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.088 20.610 -9.691 1.00 0.00 H new HETATM 353 N NH2 A 26 13.443 17.680 -12.092 1.00 0.00 N TER 356 NH2 A 26