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 Set 1.1: A 9 SER OG : rot -150:sc= -0.511 USER MOD Set 1.2: A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ -140:sc= 0.188 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -124:sc= -0.772 (180deg=-4.09!) USER MOD Single : A 4 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.117) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 120:sc= 0.0849 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.273 USER MOD Single : A 24 LYS NZ :NH3+ -163:sc=-0.00807 (180deg=-0.181) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.677 27.756 -3.118 1.00 0.00 N ATOM 2 CA CYS A 1 15.067 26.720 -4.116 1.00 0.00 C ATOM 3 C CYS A 1 13.914 26.485 -5.108 1.00 0.00 C ATOM 4 O CYS A 1 12.918 27.182 -5.066 1.00 0.00 O ATOM 5 CB CYS A 1 15.414 25.417 -3.372 1.00 0.00 C ATOM 6 SG CYS A 1 14.191 24.697 -2.248 1.00 0.00 S ATOM 0 H1 CYS A 1 15.488 28.379 -2.929 1.00 0.00 H new ATOM 0 H2 CYS A 1 13.887 28.319 -3.493 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.383 27.293 -2.234 1.00 0.00 H new ATOM 0 HA CYS A 1 15.937 27.057 -4.679 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.655 24.664 -4.122 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.323 25.598 -2.798 1.00 0.00 H new ATOM 13 N LYS A 2 14.084 25.511 -5.970 1.00 0.00 N ATOM 14 CA LYS A 2 13.038 25.181 -6.992 1.00 0.00 C ATOM 15 C LYS A 2 12.380 23.814 -6.744 1.00 0.00 C ATOM 16 O LYS A 2 13.035 22.843 -6.418 1.00 0.00 O ATOM 17 CB LYS A 2 13.706 25.217 -8.385 1.00 0.00 C ATOM 18 CG LYS A 2 13.577 26.637 -8.980 1.00 0.00 C ATOM 19 CD LYS A 2 14.167 26.669 -10.412 1.00 0.00 C ATOM 20 CE LYS A 2 14.741 28.074 -10.725 1.00 0.00 C ATOM 21 NZ LYS A 2 16.085 27.953 -11.360 1.00 0.00 N ATOM 0 H LYS A 2 14.916 24.922 -6.010 1.00 0.00 H new ATOM 0 HA LYS A 2 12.237 25.918 -6.925 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.757 24.939 -8.304 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.234 24.490 -9.046 1.00 0.00 H new ATOM 0 HG2 LYS A 2 12.529 26.936 -9.003 1.00 0.00 H new ATOM 0 HG3 LYS A 2 14.099 27.354 -8.347 1.00 0.00 H new ATOM 0 HD2 LYS A 2 14.952 25.919 -10.506 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.394 26.415 -11.137 1.00 0.00 H new ATOM 0 HE2 LYS A 2 14.064 28.611 -11.389 1.00 0.00 H new ATOM 0 HE3 LYS A 2 14.816 28.657 -9.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.781 28.492 -10.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.366 26.952 -11.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 16.047 28.330 -12.328 1.00 0.00 H new ATOM 35 N GLY A 3 11.082 23.804 -6.915 1.00 0.00 N ATOM 36 CA GLY A 3 10.259 22.568 -6.719 1.00 0.00 C ATOM 37 C GLY A 3 10.258 21.657 -7.955 1.00 0.00 C ATOM 38 O GLY A 3 10.996 21.871 -8.894 1.00 0.00 O ATOM 0 H GLY A 3 10.542 24.625 -7.190 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.643 22.013 -5.863 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.234 22.852 -6.481 1.00 0.00 H new ATOM 42 N LYS A 4 9.407 20.661 -7.904 1.00 0.00 N ATOM 43 CA LYS A 4 9.285 19.678 -9.027 1.00 0.00 C ATOM 44 C LYS A 4 8.904 20.316 -10.378 1.00 0.00 C ATOM 45 O LYS A 4 8.024 21.153 -10.451 1.00 0.00 O ATOM 46 CB LYS A 4 8.230 18.613 -8.627 1.00 0.00 C ATOM 47 CG LYS A 4 6.829 19.247 -8.426 1.00 0.00 C ATOM 48 CD LYS A 4 5.917 18.255 -7.670 1.00 0.00 C ATOM 49 CE LYS A 4 4.475 18.792 -7.649 1.00 0.00 C ATOM 50 NZ LYS A 4 4.407 20.053 -6.858 1.00 0.00 N ATOM 0 H LYS A 4 8.781 20.485 -7.118 1.00 0.00 H new ATOM 0 HA LYS A 4 10.268 19.232 -9.180 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.176 17.846 -9.399 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.542 18.118 -7.707 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.916 20.177 -7.865 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.390 19.498 -9.392 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.945 17.279 -8.154 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.279 18.117 -6.651 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.132 18.974 -8.668 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.808 18.046 -7.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.412 20.324 -6.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.856 19.906 -5.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.905 20.810 -7.368 1.00 0.00 H new ATOM 64 N GLY A 5 9.598 19.888 -11.404 1.00 0.00 N ATOM 65 CA GLY A 5 9.365 20.393 -12.794 1.00 0.00 C ATOM 66 C GLY A 5 9.648 21.891 -12.948 1.00 0.00 C ATOM 67 O GLY A 5 9.290 22.478 -13.952 1.00 0.00 O ATOM 0 H GLY A 5 10.338 19.189 -11.333 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.998 19.837 -13.486 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.331 20.194 -13.077 1.00 0.00 H new ATOM 71 N ALA A 6 10.282 22.465 -11.957 1.00 0.00 N ATOM 72 CA ALA A 6 10.606 23.925 -12.011 1.00 0.00 C ATOM 73 C ALA A 6 11.700 24.202 -13.052 1.00 0.00 C ATOM 74 O ALA A 6 12.503 23.338 -13.348 1.00 0.00 O ATOM 75 CB ALA A 6 11.075 24.367 -10.631 1.00 0.00 C ATOM 0 H ALA A 6 10.590 21.986 -11.111 1.00 0.00 H new ATOM 0 HA ALA A 6 9.717 24.484 -12.303 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.316 25.430 -10.652 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.283 24.188 -9.903 1.00 0.00 H new ATOM 0 HB3 ALA A 6 11.962 23.799 -10.349 1.00 0.00 H new ATOM 81 N LYS A 7 11.694 25.403 -13.572 1.00 0.00 N ATOM 82 CA LYS A 7 12.705 25.801 -14.601 1.00 0.00 C ATOM 83 C LYS A 7 14.124 25.826 -14.004 1.00 0.00 C ATOM 84 O LYS A 7 14.572 26.828 -13.482 1.00 0.00 O ATOM 85 CB LYS A 7 12.303 27.203 -15.155 1.00 0.00 C ATOM 86 CG LYS A 7 11.739 27.064 -16.588 1.00 0.00 C ATOM 87 CD LYS A 7 10.333 26.418 -16.546 1.00 0.00 C ATOM 88 CE LYS A 7 9.856 26.151 -17.984 1.00 0.00 C ATOM 89 NZ LYS A 7 8.451 25.655 -17.967 1.00 0.00 N ATOM 0 H LYS A 7 11.025 26.133 -13.326 1.00 0.00 H new ATOM 0 HA LYS A 7 12.718 25.071 -15.411 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.557 27.660 -14.505 1.00 0.00 H new ATOM 0 HB3 LYS A 7 13.170 27.864 -15.159 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.683 28.044 -17.062 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.410 26.455 -17.194 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.365 25.486 -15.982 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.632 27.077 -16.034 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.921 27.065 -18.574 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.505 25.417 -18.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.134 25.476 -18.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.401 24.772 -17.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.836 26.370 -17.528 1.00 0.00 H new ATOM 103 N CYS A 8 14.785 24.699 -14.109 1.00 0.00 N ATOM 104 CA CYS A 8 16.178 24.563 -13.576 1.00 0.00 C ATOM 105 C CYS A 8 17.219 24.869 -14.663 1.00 0.00 C ATOM 106 O CYS A 8 16.892 25.391 -15.711 1.00 0.00 O ATOM 107 CB CYS A 8 16.365 23.138 -13.064 1.00 0.00 C ATOM 108 SG CYS A 8 16.967 21.872 -14.206 1.00 0.00 S ATOM 0 H CYS A 8 14.414 23.856 -14.547 1.00 0.00 H new ATOM 0 HA CYS A 8 16.322 25.279 -12.767 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.056 23.178 -12.222 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.406 22.800 -12.673 1.00 0.00 H new ATOM 113 N SER A 9 18.449 24.529 -14.365 1.00 0.00 N ATOM 114 CA SER A 9 19.579 24.761 -15.323 1.00 0.00 C ATOM 115 C SER A 9 20.759 23.856 -14.950 1.00 0.00 C ATOM 116 O SER A 9 21.021 23.630 -13.784 1.00 0.00 O ATOM 117 CB SER A 9 20.066 26.248 -15.280 1.00 0.00 C ATOM 118 OG SER A 9 19.082 26.994 -14.575 1.00 0.00 O ATOM 0 H SER A 9 18.724 24.093 -13.485 1.00 0.00 H new ATOM 0 HA SER A 9 19.218 24.535 -16.326 1.00 0.00 H new ATOM 0 HB2 SER A 9 21.033 26.322 -14.783 1.00 0.00 H new ATOM 0 HB3 SER A 9 20.195 26.639 -16.289 1.00 0.00 H new ATOM 0 HG SER A 9 19.069 27.915 -14.909 1.00 0.00 H new ATOM 124 N ARG A 10 21.437 23.364 -15.957 1.00 0.00 N ATOM 125 CA ARG A 10 22.616 22.468 -15.724 1.00 0.00 C ATOM 126 C ARG A 10 23.729 23.242 -15.003 1.00 0.00 C ATOM 127 O ARG A 10 24.538 22.663 -14.306 1.00 0.00 O ATOM 128 CB ARG A 10 23.152 21.954 -17.073 1.00 0.00 C ATOM 129 CG ARG A 10 22.080 21.104 -17.780 1.00 0.00 C ATOM 130 CD ARG A 10 22.686 20.436 -19.027 1.00 0.00 C ATOM 131 NE ARG A 10 22.690 21.436 -20.140 1.00 0.00 N ATOM 132 CZ ARG A 10 23.024 21.100 -21.361 1.00 0.00 C ATOM 133 NH1 ARG A 10 23.368 19.871 -21.643 1.00 0.00 N ATOM 134 NH2 ARG A 10 23.003 22.026 -22.280 1.00 0.00 N ATOM 0 H ARG A 10 21.224 23.545 -16.938 1.00 0.00 H new ATOM 0 HA ARG A 10 22.302 21.626 -15.108 1.00 0.00 H new ATOM 0 HB2 ARG A 10 23.435 22.796 -17.705 1.00 0.00 H new ATOM 0 HB3 ARG A 10 24.051 21.359 -16.913 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.697 20.344 -17.099 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.235 21.731 -18.066 1.00 0.00 H new ATOM 0 HD2 ARG A 10 23.700 20.094 -18.820 1.00 0.00 H new ATOM 0 HD3 ARG A 10 22.105 19.558 -19.308 1.00 0.00 H new ATOM 0 HE ARG A 10 22.427 22.402 -19.943 1.00 0.00 H new ATOM 0 HH11 ARG A 10 23.378 19.163 -20.909 1.00 0.00 H new ATOM 0 HH12 ARG A 10 23.626 19.620 -22.597 1.00 0.00 H new ATOM 0 HH21 ARG A 10 22.732 22.979 -22.038 1.00 0.00 H new ATOM 0 HH22 ARG A 10 23.258 21.797 -23.241 1.00 0.00 H new ATOM 148 N LEU A 11 23.727 24.535 -15.205 1.00 0.00 N ATOM 149 CA LEU A 11 24.748 25.428 -14.571 1.00 0.00 C ATOM 150 C LEU A 11 24.210 26.050 -13.276 1.00 0.00 C ATOM 151 O LEU A 11 24.952 26.670 -12.538 1.00 0.00 O ATOM 152 CB LEU A 11 25.123 26.536 -15.583 1.00 0.00 C ATOM 153 CG LEU A 11 26.597 26.984 -15.367 1.00 0.00 C ATOM 154 CD1 LEU A 11 27.548 26.018 -16.112 1.00 0.00 C ATOM 155 CD2 LEU A 11 26.786 28.409 -15.927 1.00 0.00 C ATOM 0 H LEU A 11 23.049 25.020 -15.793 1.00 0.00 H new ATOM 0 HA LEU A 11 25.629 24.842 -14.310 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.992 26.168 -16.601 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.455 27.389 -15.464 1.00 0.00 H new ATOM 0 HG LEU A 11 26.825 26.972 -14.301 1.00 0.00 H new ATOM 0 HD11 LEU A 11 28.580 26.334 -15.959 1.00 0.00 H new ATOM 0 HD12 LEU A 11 27.417 25.008 -15.725 1.00 0.00 H new ATOM 0 HD13 LEU A 11 27.318 26.031 -17.177 1.00 0.00 H new ATOM 0 HD21 LEU A 11 27.818 28.725 -15.777 1.00 0.00 H new ATOM 0 HD22 LEU A 11 26.556 28.415 -16.992 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.117 29.096 -15.408 1.00 0.00 H new ATOM 167 N MET A 12 22.936 25.859 -13.042 1.00 0.00 N ATOM 168 CA MET A 12 22.279 26.408 -11.824 1.00 0.00 C ATOM 169 C MET A 12 21.266 25.373 -11.333 1.00 0.00 C ATOM 170 O MET A 12 20.127 25.345 -11.760 1.00 0.00 O ATOM 171 CB MET A 12 21.562 27.739 -12.170 1.00 0.00 C ATOM 172 CG MET A 12 22.577 28.793 -12.649 1.00 0.00 C ATOM 173 SD MET A 12 21.941 30.456 -12.973 1.00 0.00 S ATOM 174 CE MET A 12 21.414 30.195 -14.685 1.00 0.00 C ATOM 0 H MET A 12 22.315 25.335 -13.658 1.00 0.00 H new ATOM 0 HA MET A 12 23.016 26.610 -11.047 1.00 0.00 H new ATOM 0 HB2 MET A 12 20.816 27.566 -12.946 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.030 28.110 -11.294 1.00 0.00 H new ATOM 0 HG2 MET A 12 23.364 28.871 -11.899 1.00 0.00 H new ATOM 0 HG3 MET A 12 23.043 28.424 -13.563 1.00 0.00 H new ATOM 0 HE1 MET A 12 20.985 31.117 -15.078 1.00 0.00 H new ATOM 0 HE2 MET A 12 22.273 29.907 -15.290 1.00 0.00 H new ATOM 0 HE3 MET A 12 20.665 29.404 -14.719 1.00 0.00 H new ATOM 184 N TYR A 13 21.759 24.551 -10.446 1.00 0.00 N ATOM 185 CA TYR A 13 20.949 23.457 -9.818 1.00 0.00 C ATOM 186 C TYR A 13 20.086 24.064 -8.693 1.00 0.00 C ATOM 187 O TYR A 13 20.189 23.709 -7.533 1.00 0.00 O ATOM 188 CB TYR A 13 21.910 22.393 -9.246 1.00 0.00 C ATOM 189 CG TYR A 13 22.658 21.696 -10.389 1.00 0.00 C ATOM 190 CD1 TYR A 13 22.044 20.691 -11.109 1.00 0.00 C ATOM 191 CD2 TYR A 13 23.949 22.062 -10.713 1.00 0.00 C ATOM 192 CE1 TYR A 13 22.708 20.061 -12.138 1.00 0.00 C ATOM 193 CE2 TYR A 13 24.614 21.430 -11.741 1.00 0.00 C ATOM 194 CZ TYR A 13 23.998 20.426 -12.461 1.00 0.00 C ATOM 195 OH TYR A 13 24.667 19.797 -13.492 1.00 0.00 O ATOM 0 H TYR A 13 22.724 24.592 -10.117 1.00 0.00 H new ATOM 0 HA TYR A 13 20.297 22.988 -10.554 1.00 0.00 H new ATOM 0 HB2 TYR A 13 22.622 22.861 -8.566 1.00 0.00 H new ATOM 0 HB3 TYR A 13 21.350 21.660 -8.666 1.00 0.00 H new ATOM 0 HD1 TYR A 13 21.034 20.396 -10.863 1.00 0.00 H new ATOM 0 HD2 TYR A 13 24.440 22.848 -10.158 1.00 0.00 H new ATOM 0 HE1 TYR A 13 22.216 19.277 -12.695 1.00 0.00 H new ATOM 0 HE2 TYR A 13 25.625 21.722 -11.985 1.00 0.00 H new ATOM 0 HH TYR A 13 24.915 20.458 -14.172 1.00 0.00 H new ATOM 205 N ASP A 14 19.249 24.980 -9.103 1.00 0.00 N ATOM 206 CA ASP A 14 18.320 25.699 -8.181 1.00 0.00 C ATOM 207 C ASP A 14 17.404 24.747 -7.407 1.00 0.00 C ATOM 208 O ASP A 14 16.977 25.060 -6.312 1.00 0.00 O ATOM 209 CB ASP A 14 17.492 26.651 -9.005 1.00 0.00 C ATOM 210 CG ASP A 14 17.036 27.872 -8.185 1.00 0.00 C ATOM 211 OD1 ASP A 14 16.287 27.659 -7.242 1.00 0.00 O ATOM 212 OD2 ASP A 14 17.462 28.955 -8.550 1.00 0.00 O ATOM 0 H ASP A 14 19.169 25.270 -10.078 1.00 0.00 H new ATOM 0 HA ASP A 14 18.913 26.231 -7.437 1.00 0.00 H new ATOM 0 HB2 ASP A 14 18.072 26.987 -9.864 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.618 26.129 -9.395 1.00 0.00 H new ATOM 217 N CYS A 15 17.137 23.616 -8.011 1.00 0.00 N ATOM 218 CA CYS A 15 16.258 22.590 -7.382 1.00 0.00 C ATOM 219 C CYS A 15 16.677 22.287 -5.942 1.00 0.00 C ATOM 220 O CYS A 15 17.847 22.142 -5.645 1.00 0.00 O ATOM 221 CB CYS A 15 16.322 21.326 -8.233 1.00 0.00 C ATOM 222 SG CYS A 15 16.288 21.553 -10.026 1.00 0.00 S ATOM 0 H CYS A 15 17.499 23.359 -8.929 1.00 0.00 H new ATOM 0 HA CYS A 15 15.238 22.971 -7.338 1.00 0.00 H new ATOM 0 HB2 CYS A 15 17.234 20.788 -7.975 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.485 20.686 -7.955 1.00 0.00 H new ATOM 227 N CYS A 16 15.679 22.206 -5.101 1.00 0.00 N ATOM 228 CA CYS A 16 15.881 21.924 -3.652 1.00 0.00 C ATOM 229 C CYS A 16 16.703 20.658 -3.418 1.00 0.00 C ATOM 230 O CYS A 16 17.592 20.633 -2.588 1.00 0.00 O ATOM 231 CB CYS A 16 14.499 21.803 -3.027 1.00 0.00 C ATOM 232 SG CYS A 16 13.375 23.192 -3.321 1.00 0.00 S ATOM 0 H CYS A 16 14.703 22.328 -5.370 1.00 0.00 H new ATOM 0 HA CYS A 16 16.450 22.733 -3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.029 20.894 -3.404 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.618 21.678 -1.951 1.00 0.00 H new ATOM 237 N THR A 17 16.360 19.653 -4.178 1.00 0.00 N ATOM 238 CA THR A 17 17.064 18.333 -4.079 1.00 0.00 C ATOM 239 C THR A 17 17.828 18.008 -5.375 1.00 0.00 C ATOM 240 O THR A 17 17.851 16.875 -5.818 1.00 0.00 O ATOM 241 CB THR A 17 15.995 17.244 -3.770 1.00 0.00 C ATOM 242 OG1 THR A 17 15.206 17.792 -2.723 1.00 0.00 O ATOM 243 CG2 THR A 17 16.625 15.990 -3.132 1.00 0.00 C ATOM 0 H THR A 17 15.614 19.687 -4.873 1.00 0.00 H new ATOM 0 HA THR A 17 17.806 18.367 -3.281 1.00 0.00 H new ATOM 0 HB THR A 17 15.473 16.981 -4.690 1.00 0.00 H new ATOM 0 HG1 THR A 17 14.504 17.155 -2.475 1.00 0.00 H new ATOM 0 HG21 THR A 17 15.847 15.254 -2.931 1.00 0.00 H new ATOM 0 HG22 THR A 17 17.360 15.564 -3.815 1.00 0.00 H new ATOM 0 HG23 THR A 17 17.115 16.264 -2.197 1.00 0.00 H new ATOM 251 N GLY A 18 18.435 19.031 -5.931 1.00 0.00 N ATOM 252 CA GLY A 18 19.232 18.909 -7.203 1.00 0.00 C ATOM 253 C GLY A 18 18.595 17.940 -8.212 1.00 0.00 C ATOM 254 O GLY A 18 19.260 17.109 -8.801 1.00 0.00 O ATOM 0 H GLY A 18 18.412 19.975 -5.546 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.329 19.893 -7.662 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.239 18.568 -6.964 1.00 0.00 H new ATOM 258 N SER A 19 17.308 18.100 -8.364 1.00 0.00 N ATOM 259 CA SER A 19 16.493 17.256 -9.294 1.00 0.00 C ATOM 260 C SER A 19 16.603 17.685 -10.766 1.00 0.00 C ATOM 261 O SER A 19 16.164 16.973 -11.649 1.00 0.00 O ATOM 262 CB SER A 19 15.044 17.349 -8.833 1.00 0.00 C ATOM 263 OG SER A 19 14.709 16.052 -8.361 1.00 0.00 O ATOM 0 H SER A 19 16.767 18.806 -7.865 1.00 0.00 H new ATOM 0 HA SER A 19 16.872 16.235 -9.256 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.930 18.094 -8.046 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.391 17.649 -9.652 1.00 0.00 H new ATOM 0 HG SER A 19 13.781 16.048 -8.046 1.00 0.00 H new ATOM 269 N CYS A 20 17.183 18.842 -10.954 1.00 0.00 N ATOM 270 CA CYS A 20 17.399 19.458 -12.302 1.00 0.00 C ATOM 271 C CYS A 20 17.552 18.480 -13.472 1.00 0.00 C ATOM 272 O CYS A 20 18.285 17.513 -13.405 1.00 0.00 O ATOM 273 CB CYS A 20 18.643 20.351 -12.241 1.00 0.00 C ATOM 274 SG CYS A 20 18.862 21.524 -13.601 1.00 0.00 S ATOM 0 H CYS A 20 17.534 19.415 -10.187 1.00 0.00 H new ATOM 0 HA CYS A 20 16.485 20.014 -12.512 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.614 20.913 -11.307 1.00 0.00 H new ATOM 0 HB3 CYS A 20 19.523 19.708 -12.200 1.00 0.00 H new ATOM 279 N ARG A 21 16.827 18.803 -14.509 1.00 0.00 N ATOM 280 CA ARG A 21 16.814 17.998 -15.761 1.00 0.00 C ATOM 281 C ARG A 21 16.977 18.983 -16.922 1.00 0.00 C ATOM 282 O ARG A 21 16.125 19.113 -17.781 1.00 0.00 O ATOM 283 CB ARG A 21 15.470 17.240 -15.820 1.00 0.00 C ATOM 284 CG ARG A 21 15.556 16.005 -16.732 1.00 0.00 C ATOM 285 CD ARG A 21 14.168 15.319 -16.786 1.00 0.00 C ATOM 286 NE ARG A 21 13.834 14.776 -15.427 1.00 0.00 N ATOM 287 CZ ARG A 21 13.130 15.450 -14.547 1.00 0.00 C ATOM 288 NH1 ARG A 21 12.676 16.646 -14.814 1.00 0.00 N ATOM 289 NH2 ARG A 21 12.898 14.888 -13.394 1.00 0.00 N ATOM 0 H ARG A 21 16.221 19.623 -14.538 1.00 0.00 H new ATOM 0 HA ARG A 21 17.616 17.262 -15.808 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.181 16.932 -14.815 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.690 17.909 -16.185 1.00 0.00 H new ATOM 0 HG2 ARG A 21 15.870 16.298 -17.734 1.00 0.00 H new ATOM 0 HG3 ARG A 21 16.305 15.309 -16.354 1.00 0.00 H new ATOM 0 HD2 ARG A 21 13.408 16.033 -17.103 1.00 0.00 H new ATOM 0 HD3 ARG A 21 14.175 14.514 -17.521 1.00 0.00 H new ATOM 0 HE ARG A 21 14.168 13.845 -15.177 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.867 17.073 -15.720 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.131 17.152 -14.116 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.260 13.954 -13.200 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.355 15.382 -12.686 1.00 0.00 H new ATOM 303 N SER A 22 18.099 19.660 -16.858 1.00 0.00 N ATOM 304 CA SER A 22 18.515 20.682 -17.873 1.00 0.00 C ATOM 305 C SER A 22 17.362 21.593 -18.294 1.00 0.00 C ATOM 306 O SER A 22 17.204 21.954 -19.445 1.00 0.00 O ATOM 307 CB SER A 22 19.114 19.926 -19.100 1.00 0.00 C ATOM 308 OG SER A 22 18.049 19.182 -19.675 1.00 0.00 O ATOM 0 H SER A 22 18.776 19.538 -16.105 1.00 0.00 H new ATOM 0 HA SER A 22 19.262 21.340 -17.429 1.00 0.00 H new ATOM 0 HB2 SER A 22 19.531 20.628 -19.822 1.00 0.00 H new ATOM 0 HB3 SER A 22 19.925 19.267 -18.791 1.00 0.00 H new ATOM 0 HG SER A 22 18.378 18.689 -20.455 1.00 0.00 H new ATOM 314 N GLY A 23 16.594 21.925 -17.293 1.00 0.00 N ATOM 315 CA GLY A 23 15.409 22.811 -17.491 1.00 0.00 C ATOM 316 C GLY A 23 14.204 22.386 -16.652 1.00 0.00 C ATOM 317 O GLY A 23 13.311 23.185 -16.457 1.00 0.00 O ATOM 0 H GLY A 23 16.739 21.616 -16.332 1.00 0.00 H new ATOM 0 HA2 GLY A 23 15.680 23.835 -17.236 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.131 22.808 -18.545 1.00 0.00 H new ATOM 321 N LYS A 24 14.190 21.162 -16.179 1.00 0.00 N ATOM 322 CA LYS A 24 13.025 20.704 -15.344 1.00 0.00 C ATOM 323 C LYS A 24 13.547 20.055 -14.062 1.00 0.00 C ATOM 324 O LYS A 24 14.290 19.101 -14.125 1.00 0.00 O ATOM 325 CB LYS A 24 12.188 19.683 -16.145 1.00 0.00 C ATOM 326 CG LYS A 24 11.053 20.418 -16.896 1.00 0.00 C ATOM 327 CD LYS A 24 9.960 19.407 -17.321 1.00 0.00 C ATOM 328 CE LYS A 24 10.402 18.626 -18.573 1.00 0.00 C ATOM 329 NZ LYS A 24 10.345 19.508 -19.772 1.00 0.00 N ATOM 0 H LYS A 24 14.921 20.467 -16.330 1.00 0.00 H new ATOM 0 HA LYS A 24 12.398 21.558 -15.087 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.824 19.153 -16.854 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.768 18.935 -15.473 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.620 21.187 -16.256 1.00 0.00 H new ATOM 0 HG3 LYS A 24 11.454 20.923 -17.774 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.761 18.713 -16.504 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.028 19.935 -17.525 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.416 18.249 -18.437 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.756 17.760 -18.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.360 18.925 -20.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.470 20.069 -19.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.166 20.147 -19.772 1.00 0.00 H new ATOM 343 N CYS A 25 13.150 20.573 -12.928 1.00 0.00 N ATOM 344 CA CYS A 25 13.625 19.990 -11.639 1.00 0.00 C ATOM 345 C CYS A 25 12.924 18.651 -11.344 1.00 0.00 C ATOM 346 O CYS A 25 12.033 18.550 -10.526 1.00 0.00 O ATOM 347 CB CYS A 25 13.353 21.026 -10.542 1.00 0.00 C ATOM 348 SG CYS A 25 14.500 22.417 -10.390 1.00 0.00 S ATOM 0 H CYS A 25 12.520 21.371 -12.840 1.00 0.00 H new ATOM 0 HA CYS A 25 14.691 19.769 -11.688 1.00 0.00 H new ATOM 0 HB2 CYS A 25 12.355 21.432 -10.705 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.332 20.503 -9.586 1.00 0.00 H new HETATM 353 N NH2 A 26 13.307 17.588 -11.998 1.00 0.00 N TER 356 NH2 A 26