USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=10 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 -140:sc= -0.557 USER MOD Set 1.2: A 12 MET CE :methyl -163:sc= -0.558 (180deg=-1.14) USER MOD Single : A 1 CYS N :NH3+ -113:sc= 0.186 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -157:sc= 2.26 (180deg=0.663) USER MOD Single : A 4 LYS NZ :NH3+ -165:sc= -0.0624 (180deg=-0.382) USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= -0.0808 (180deg=-0.331) USER MOD Single : A 13 TYR OH : rot 81:sc= 0.187 USER MOD Single : A 17 THR OG1 : rot -55:sc= 1.15 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -55:sc= 0.548 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 20.568 -5.747 4.924 1.00 0.00 N ATOM 2 CA CYS A 1 19.622 -4.744 4.355 1.00 0.00 C ATOM 3 C CYS A 1 19.873 -3.396 5.045 1.00 0.00 C ATOM 4 O CYS A 1 20.773 -3.292 5.854 1.00 0.00 O ATOM 5 CB CYS A 1 18.211 -5.110 4.632 1.00 0.00 C ATOM 6 SG CYS A 1 17.717 -5.002 6.364 1.00 0.00 S ATOM 0 H1 CYS A 1 21.248 -6.037 4.192 1.00 0.00 H new ATOM 0 H2 CYS A 1 21.081 -5.326 5.725 1.00 0.00 H new ATOM 0 H3 CYS A 1 20.036 -6.578 5.252 1.00 0.00 H new ATOM 0 HA CYS A 1 19.784 -4.701 3.278 1.00 0.00 H new ATOM 0 HB2 CYS A 1 17.562 -4.461 4.044 1.00 0.00 H new ATOM 0 HB3 CYS A 1 18.042 -6.129 4.285 1.00 0.00 H new ATOM 13 N LYS A 2 19.065 -2.415 4.711 1.00 0.00 N ATOM 14 CA LYS A 2 19.213 -1.048 5.318 1.00 0.00 C ATOM 15 C LYS A 2 17.875 -0.408 5.698 1.00 0.00 C ATOM 16 O LYS A 2 16.807 -0.879 5.360 1.00 0.00 O ATOM 17 CB LYS A 2 19.951 -0.128 4.317 1.00 0.00 C ATOM 18 CG LYS A 2 21.307 -0.752 3.970 1.00 0.00 C ATOM 19 CD LYS A 2 22.269 -0.835 5.182 1.00 0.00 C ATOM 20 CE LYS A 2 23.523 -1.650 4.787 1.00 0.00 C ATOM 21 NZ LYS A 2 23.159 -3.051 4.423 1.00 0.00 N ATOM 0 H LYS A 2 18.303 -2.502 4.039 1.00 0.00 H new ATOM 0 HA LYS A 2 19.782 -1.167 6.240 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.354 0.001 3.414 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.092 0.862 4.750 1.00 0.00 H new ATOM 0 HG2 LYS A 2 21.147 -1.754 3.572 1.00 0.00 H new ATOM 0 HG3 LYS A 2 21.778 -0.166 3.180 1.00 0.00 H new ATOM 0 HD2 LYS A 2 22.558 0.167 5.500 1.00 0.00 H new ATOM 0 HD3 LYS A 2 21.767 -1.306 6.027 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.022 -1.170 3.945 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.231 -1.658 5.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 23.988 -3.667 4.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 22.391 -3.382 5.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 22.844 -3.082 3.432 1.00 0.00 H new ATOM 35 N GLY A 3 18.028 0.678 6.408 1.00 0.00 N ATOM 36 CA GLY A 3 16.864 1.485 6.909 1.00 0.00 C ATOM 37 C GLY A 3 16.515 2.664 5.991 1.00 0.00 C ATOM 38 O GLY A 3 17.333 3.078 5.197 1.00 0.00 O ATOM 0 H GLY A 3 18.938 1.055 6.672 1.00 0.00 H new ATOM 0 HA2 GLY A 3 15.993 0.836 7.006 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.092 1.862 7.906 1.00 0.00 H new ATOM 42 N LYS A 4 15.309 3.164 6.134 1.00 0.00 N ATOM 43 CA LYS A 4 14.827 4.322 5.304 1.00 0.00 C ATOM 44 C LYS A 4 15.734 5.551 5.419 1.00 0.00 C ATOM 45 O LYS A 4 16.149 5.935 6.496 1.00 0.00 O ATOM 46 CB LYS A 4 13.373 4.723 5.724 1.00 0.00 C ATOM 47 CG LYS A 4 13.217 5.273 7.170 1.00 0.00 C ATOM 48 CD LYS A 4 13.642 4.239 8.223 1.00 0.00 C ATOM 49 CE LYS A 4 13.389 4.792 9.636 1.00 0.00 C ATOM 50 NZ LYS A 4 14.186 6.033 9.854 1.00 0.00 N ATOM 0 H LYS A 4 14.624 2.813 6.803 1.00 0.00 H new ATOM 0 HA LYS A 4 14.846 3.988 4.267 1.00 0.00 H new ATOM 0 HB2 LYS A 4 13.008 5.477 5.027 1.00 0.00 H new ATOM 0 HB3 LYS A 4 12.729 3.850 5.615 1.00 0.00 H new ATOM 0 HG2 LYS A 4 13.819 6.175 7.283 1.00 0.00 H new ATOM 0 HG3 LYS A 4 12.179 5.559 7.340 1.00 0.00 H new ATOM 0 HD2 LYS A 4 13.085 3.313 8.081 1.00 0.00 H new ATOM 0 HD3 LYS A 4 14.698 3.997 8.102 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.328 5.005 9.766 1.00 0.00 H new ATOM 0 HE3 LYS A 4 13.658 4.043 10.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 14.212 6.255 10.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 15.156 5.888 9.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 13.747 6.822 9.338 1.00 0.00 H new ATOM 64 N GLY A 5 16.010 6.120 4.273 1.00 0.00 N ATOM 65 CA GLY A 5 16.878 7.331 4.186 1.00 0.00 C ATOM 66 C GLY A 5 18.364 7.003 4.392 1.00 0.00 C ATOM 67 O GLY A 5 19.199 7.881 4.286 1.00 0.00 O ATOM 0 H GLY A 5 15.661 5.787 3.374 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.744 7.801 3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.562 8.056 4.936 1.00 0.00 H new ATOM 71 N ALA A 6 18.651 5.756 4.676 1.00 0.00 N ATOM 72 CA ALA A 6 20.067 5.325 4.900 1.00 0.00 C ATOM 73 C ALA A 6 20.640 4.756 3.605 1.00 0.00 C ATOM 74 O ALA A 6 19.920 4.506 2.661 1.00 0.00 O ATOM 75 CB ALA A 6 20.116 4.249 5.998 1.00 0.00 C ATOM 0 H ALA A 6 17.959 5.012 4.763 1.00 0.00 H new ATOM 0 HA ALA A 6 20.658 6.186 5.212 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.149 3.939 6.157 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.712 4.656 6.925 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.522 3.388 5.691 1.00 0.00 H new ATOM 81 N LYS A 7 21.930 4.564 3.608 1.00 0.00 N ATOM 82 CA LYS A 7 22.658 4.015 2.424 1.00 0.00 C ATOM 83 C LYS A 7 21.886 2.919 1.677 1.00 0.00 C ATOM 84 O LYS A 7 21.502 1.928 2.264 1.00 0.00 O ATOM 85 CB LYS A 7 23.998 3.507 2.957 1.00 0.00 C ATOM 86 CG LYS A 7 23.791 2.456 4.097 1.00 0.00 C ATOM 87 CD LYS A 7 25.200 2.203 4.691 1.00 0.00 C ATOM 88 CE LYS A 7 25.152 1.262 5.897 1.00 0.00 C ATOM 89 NZ LYS A 7 24.276 1.826 6.964 1.00 0.00 N ATOM 0 H LYS A 7 22.530 4.771 4.407 1.00 0.00 H new ATOM 0 HA LYS A 7 22.789 4.794 1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.569 3.058 2.144 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.584 4.345 3.334 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.107 2.832 4.857 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.359 1.535 3.707 1.00 0.00 H new ATOM 0 HD2 LYS A 7 25.846 1.776 3.924 1.00 0.00 H new ATOM 0 HD3 LYS A 7 25.644 3.153 4.989 1.00 0.00 H new ATOM 0 HE2 LYS A 7 24.778 0.286 5.589 1.00 0.00 H new ATOM 0 HE3 LYS A 7 26.158 1.109 6.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 24.423 1.299 7.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 24.513 2.828 7.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 23.280 1.745 6.675 1.00 0.00 H new ATOM 103 N CYS A 8 21.673 3.142 0.404 1.00 0.00 N ATOM 104 CA CYS A 8 20.930 2.131 -0.412 1.00 0.00 C ATOM 105 C CYS A 8 21.490 1.927 -1.822 1.00 0.00 C ATOM 106 O CYS A 8 22.475 2.536 -2.195 1.00 0.00 O ATOM 107 CB CYS A 8 19.497 2.570 -0.514 1.00 0.00 C ATOM 108 SG CYS A 8 19.049 4.100 -1.363 1.00 0.00 S ATOM 0 H CYS A 8 21.978 3.973 -0.103 1.00 0.00 H new ATOM 0 HA CYS A 8 21.035 1.173 0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.950 1.763 -1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.113 2.646 0.503 1.00 0.00 H new ATOM 113 N SER A 9 20.825 1.063 -2.555 1.00 0.00 N ATOM 114 CA SER A 9 21.236 0.746 -3.954 1.00 0.00 C ATOM 115 C SER A 9 20.001 0.760 -4.866 1.00 0.00 C ATOM 116 O SER A 9 19.037 0.064 -4.617 1.00 0.00 O ATOM 117 CB SER A 9 21.909 -0.636 -3.946 1.00 0.00 C ATOM 118 OG SER A 9 20.930 -1.505 -3.394 1.00 0.00 O ATOM 0 H SER A 9 20.000 0.557 -2.232 1.00 0.00 H new ATOM 0 HA SER A 9 21.938 1.487 -4.336 1.00 0.00 H new ATOM 0 HB2 SER A 9 22.192 -0.945 -4.952 1.00 0.00 H new ATOM 0 HB3 SER A 9 22.819 -0.631 -3.346 1.00 0.00 H new ATOM 0 HG SER A 9 21.363 -2.145 -2.791 1.00 0.00 H new ATOM 124 N ARG A 10 20.068 1.560 -5.898 1.00 0.00 N ATOM 125 CA ARG A 10 18.926 1.661 -6.861 1.00 0.00 C ATOM 126 C ARG A 10 18.911 0.490 -7.856 1.00 0.00 C ATOM 127 O ARG A 10 18.009 0.386 -8.665 1.00 0.00 O ATOM 128 CB ARG A 10 19.043 2.994 -7.621 1.00 0.00 C ATOM 129 CG ARG A 10 18.941 4.168 -6.619 1.00 0.00 C ATOM 130 CD ARG A 10 19.040 5.518 -7.353 1.00 0.00 C ATOM 131 NE ARG A 10 20.379 5.625 -8.020 1.00 0.00 N ATOM 132 CZ ARG A 10 20.565 5.343 -9.288 1.00 0.00 C ATOM 133 NH1 ARG A 10 19.576 4.946 -10.045 1.00 0.00 N ATOM 134 NH2 ARG A 10 21.770 5.472 -9.768 1.00 0.00 N ATOM 0 H ARG A 10 20.869 2.152 -6.118 1.00 0.00 H new ATOM 0 HA ARG A 10 17.992 1.620 -6.300 1.00 0.00 H new ATOM 0 HB2 ARG A 10 19.992 3.039 -8.155 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.253 3.070 -8.368 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.996 4.110 -6.078 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.737 4.091 -5.879 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.245 5.601 -8.094 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.906 6.338 -6.648 1.00 0.00 H new ATOM 0 HE ARG A 10 21.179 5.930 -7.465 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.640 4.851 -9.652 1.00 0.00 H new ATOM 0 HH12 ARG A 10 19.741 4.732 -11.028 1.00 0.00 H new ATOM 0 HH21 ARG A 10 22.530 5.783 -9.162 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.953 5.262 -10.749 1.00 0.00 H new ATOM 148 N LEU A 11 19.910 -0.352 -7.760 1.00 0.00 N ATOM 149 CA LEU A 11 20.028 -1.540 -8.665 1.00 0.00 C ATOM 150 C LEU A 11 20.134 -2.841 -7.850 1.00 0.00 C ATOM 151 O LEU A 11 20.471 -3.877 -8.391 1.00 0.00 O ATOM 152 CB LEU A 11 21.284 -1.355 -9.550 1.00 0.00 C ATOM 153 CG LEU A 11 21.196 -0.053 -10.406 1.00 0.00 C ATOM 154 CD1 LEU A 11 22.503 0.098 -11.213 1.00 0.00 C ATOM 155 CD2 LEU A 11 20.016 -0.126 -11.408 1.00 0.00 C ATOM 0 H LEU A 11 20.664 -0.265 -7.079 1.00 0.00 H new ATOM 0 HA LEU A 11 19.137 -1.615 -9.289 1.00 0.00 H new ATOM 0 HB2 LEU A 11 22.172 -1.317 -8.919 1.00 0.00 H new ATOM 0 HB3 LEU A 11 21.397 -2.217 -10.208 1.00 0.00 H new ATOM 0 HG LEU A 11 21.043 0.793 -9.736 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.455 1.005 -11.816 1.00 0.00 H new ATOM 0 HD12 LEU A 11 23.348 0.162 -10.528 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.630 -0.766 -11.866 1.00 0.00 H new ATOM 0 HD21 LEU A 11 19.977 0.794 -11.992 1.00 0.00 H new ATOM 0 HD22 LEU A 11 20.159 -0.975 -12.077 1.00 0.00 H new ATOM 0 HD23 LEU A 11 19.081 -0.248 -10.861 1.00 0.00 H new ATOM 167 N MET A 12 19.843 -2.754 -6.574 1.00 0.00 N ATOM 168 CA MET A 12 19.913 -3.961 -5.687 1.00 0.00 C ATOM 169 C MET A 12 18.943 -3.821 -4.511 1.00 0.00 C ATOM 170 O MET A 12 18.672 -4.787 -3.824 1.00 0.00 O ATOM 171 CB MET A 12 21.399 -4.111 -5.227 1.00 0.00 C ATOM 172 CG MET A 12 21.605 -5.346 -4.328 1.00 0.00 C ATOM 173 SD MET A 12 23.307 -5.716 -3.829 1.00 0.00 S ATOM 174 CE MET A 12 23.425 -4.635 -2.381 1.00 0.00 C ATOM 0 H MET A 12 19.558 -1.894 -6.105 1.00 0.00 H new ATOM 0 HA MET A 12 19.608 -4.863 -6.218 1.00 0.00 H new ATOM 0 HB2 MET A 12 22.043 -4.189 -6.103 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.703 -3.215 -4.686 1.00 0.00 H new ATOM 0 HG2 MET A 12 21.007 -5.214 -3.426 1.00 0.00 H new ATOM 0 HG3 MET A 12 21.207 -6.216 -4.849 1.00 0.00 H new ATOM 0 HE1 MET A 12 24.473 -4.493 -2.118 1.00 0.00 H new ATOM 0 HE2 MET A 12 22.974 -3.669 -2.610 1.00 0.00 H new ATOM 0 HE3 MET A 12 22.899 -5.091 -1.542 1.00 0.00 H new ATOM 184 N TYR A 13 18.450 -2.620 -4.335 1.00 0.00 N ATOM 185 CA TYR A 13 17.482 -2.281 -3.244 1.00 0.00 C ATOM 186 C TYR A 13 17.762 -3.058 -1.955 1.00 0.00 C ATOM 187 O TYR A 13 16.979 -3.860 -1.481 1.00 0.00 O ATOM 188 CB TYR A 13 16.076 -2.578 -3.769 1.00 0.00 C ATOM 189 CG TYR A 13 15.794 -1.755 -5.040 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.940 -0.383 -5.035 1.00 0.00 C ATOM 191 CD2 TYR A 13 15.390 -2.376 -6.206 1.00 0.00 C ATOM 192 CE1 TYR A 13 15.686 0.357 -6.168 1.00 0.00 C ATOM 193 CE2 TYR A 13 15.136 -1.636 -7.342 1.00 0.00 C ATOM 194 CZ TYR A 13 15.283 -0.264 -7.330 1.00 0.00 C ATOM 195 OH TYR A 13 15.030 0.477 -8.465 1.00 0.00 O ATOM 0 H TYR A 13 18.690 -1.827 -4.930 1.00 0.00 H new ATOM 0 HA TYR A 13 17.584 -1.228 -2.983 1.00 0.00 H new ATOM 0 HB2 TYR A 13 15.979 -3.641 -3.988 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.337 -2.342 -3.003 1.00 0.00 H new ATOM 0 HD1 TYR A 13 16.257 0.116 -4.132 1.00 0.00 H new ATOM 0 HD2 TYR A 13 15.272 -3.449 -6.228 1.00 0.00 H new ATOM 0 HE1 TYR A 13 15.803 1.430 -6.146 1.00 0.00 H new ATOM 0 HE2 TYR A 13 14.820 -2.134 -8.247 1.00 0.00 H new ATOM 0 HH TYR A 13 15.875 0.684 -8.916 1.00 0.00 H new ATOM 205 N ASP A 14 18.922 -2.757 -1.444 1.00 0.00 N ATOM 206 CA ASP A 14 19.441 -3.371 -0.184 1.00 0.00 C ATOM 207 C ASP A 14 18.737 -2.738 1.032 1.00 0.00 C ATOM 208 O ASP A 14 19.230 -2.784 2.138 1.00 0.00 O ATOM 209 CB ASP A 14 20.957 -3.122 -0.147 1.00 0.00 C ATOM 210 CG ASP A 14 21.624 -3.776 1.080 1.00 0.00 C ATOM 211 OD1 ASP A 14 21.438 -4.971 1.246 1.00 0.00 O ATOM 212 OD2 ASP A 14 22.287 -3.036 1.785 1.00 0.00 O ATOM 0 H ASP A 14 19.560 -2.082 -1.865 1.00 0.00 H new ATOM 0 HA ASP A 14 19.242 -4.442 -0.151 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.410 -3.514 -1.057 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.147 -2.049 -0.133 1.00 0.00 H new ATOM 217 N CYS A 15 17.599 -2.154 0.776 1.00 0.00 N ATOM 218 CA CYS A 15 16.783 -1.491 1.838 1.00 0.00 C ATOM 219 C CYS A 15 15.670 -2.376 2.409 1.00 0.00 C ATOM 220 O CYS A 15 14.707 -2.640 1.709 1.00 0.00 O ATOM 221 CB CYS A 15 16.157 -0.252 1.248 1.00 0.00 C ATOM 222 SG CYS A 15 17.294 0.994 0.618 1.00 0.00 S ATOM 0 H CYS A 15 17.186 -2.107 -0.156 1.00 0.00 H new ATOM 0 HA CYS A 15 17.457 -1.265 2.664 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.498 -0.556 0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.530 0.211 2.010 1.00 0.00 H new ATOM 227 N CYS A 16 15.804 -2.815 3.644 1.00 0.00 N ATOM 228 CA CYS A 16 14.700 -3.672 4.196 1.00 0.00 C ATOM 229 C CYS A 16 13.347 -2.965 4.096 1.00 0.00 C ATOM 230 O CYS A 16 12.318 -3.583 3.899 1.00 0.00 O ATOM 231 CB CYS A 16 14.898 -4.008 5.682 1.00 0.00 C ATOM 232 SG CYS A 16 15.787 -5.516 6.144 1.00 0.00 S ATOM 0 H CYS A 16 16.590 -2.629 4.267 1.00 0.00 H new ATOM 0 HA CYS A 16 14.723 -4.583 3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.420 -3.168 6.140 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.910 -4.058 6.140 1.00 0.00 H new ATOM 237 N THR A 17 13.429 -1.669 4.244 1.00 0.00 N ATOM 238 CA THR A 17 12.225 -0.789 4.185 1.00 0.00 C ATOM 239 C THR A 17 11.612 -0.580 2.787 1.00 0.00 C ATOM 240 O THR A 17 10.932 0.396 2.530 1.00 0.00 O ATOM 241 CB THR A 17 12.651 0.551 4.837 1.00 0.00 C ATOM 242 OG1 THR A 17 11.516 1.406 4.840 1.00 0.00 O ATOM 243 CG2 THR A 17 13.685 1.263 3.957 1.00 0.00 C ATOM 0 H THR A 17 14.304 -1.171 4.408 1.00 0.00 H new ATOM 0 HA THR A 17 11.410 -1.278 4.718 1.00 0.00 H new ATOM 0 HB THR A 17 13.051 0.349 5.831 1.00 0.00 H new ATOM 0 HG1 THR A 17 11.170 1.494 3.927 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.976 2.203 4.426 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.563 0.628 3.841 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.252 1.465 2.977 1.00 0.00 H new ATOM 251 N GLY A 18 11.878 -1.520 1.926 1.00 0.00 N ATOM 252 CA GLY A 18 11.338 -1.457 0.529 1.00 0.00 C ATOM 253 C GLY A 18 12.310 -1.175 -0.622 1.00 0.00 C ATOM 254 O GLY A 18 12.681 -2.096 -1.325 1.00 0.00 O ATOM 0 H GLY A 18 12.451 -2.339 2.127 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.846 -2.407 0.321 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.567 -0.687 0.507 1.00 0.00 H new ATOM 258 N SER A 19 12.702 0.068 -0.796 1.00 0.00 N ATOM 259 CA SER A 19 13.642 0.394 -1.919 1.00 0.00 C ATOM 260 C SER A 19 14.568 1.580 -1.635 1.00 0.00 C ATOM 261 O SER A 19 14.542 2.164 -0.568 1.00 0.00 O ATOM 262 CB SER A 19 12.794 0.676 -3.184 1.00 0.00 C ATOM 263 OG SER A 19 11.980 1.787 -2.831 1.00 0.00 O ATOM 0 H SER A 19 12.417 0.859 -0.219 1.00 0.00 H new ATOM 0 HA SER A 19 14.302 -0.463 -2.055 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.426 0.905 -4.042 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.188 -0.188 -3.456 1.00 0.00 H new ATOM 0 HG SER A 19 11.409 2.029 -3.590 1.00 0.00 H new ATOM 269 N CYS A 20 15.351 1.884 -2.643 1.00 0.00 N ATOM 270 CA CYS A 20 16.334 2.991 -2.584 1.00 0.00 C ATOM 271 C CYS A 20 15.756 4.253 -3.205 1.00 0.00 C ATOM 272 O CYS A 20 14.922 4.187 -4.088 1.00 0.00 O ATOM 273 CB CYS A 20 17.574 2.522 -3.334 1.00 0.00 C ATOM 274 SG CYS A 20 19.056 3.554 -3.303 1.00 0.00 S ATOM 0 H CYS A 20 15.341 1.386 -3.533 1.00 0.00 H new ATOM 0 HA CYS A 20 16.586 3.238 -1.553 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.846 1.543 -2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 20 17.294 2.379 -4.378 1.00 0.00 H new ATOM 279 N ARG A 21 16.231 5.366 -2.713 1.00 0.00 N ATOM 280 CA ARG A 21 15.763 6.686 -3.218 1.00 0.00 C ATOM 281 C ARG A 21 16.959 7.640 -3.255 1.00 0.00 C ATOM 282 O ARG A 21 17.236 8.373 -2.324 1.00 0.00 O ATOM 283 CB ARG A 21 14.657 7.249 -2.285 1.00 0.00 C ATOM 284 CG ARG A 21 13.466 6.262 -2.204 1.00 0.00 C ATOM 285 CD ARG A 21 12.357 6.882 -1.345 1.00 0.00 C ATOM 286 NE ARG A 21 11.912 8.139 -2.026 1.00 0.00 N ATOM 287 CZ ARG A 21 11.421 9.159 -1.368 1.00 0.00 C ATOM 288 NH1 ARG A 21 11.292 9.119 -0.068 1.00 0.00 N ATOM 289 NH2 ARG A 21 11.069 10.208 -2.057 1.00 0.00 N ATOM 0 H ARG A 21 16.932 5.415 -1.974 1.00 0.00 H new ATOM 0 HA ARG A 21 15.344 6.577 -4.218 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.065 7.420 -1.289 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.314 8.214 -2.658 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.090 6.044 -3.204 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.791 5.315 -1.772 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.523 6.189 -1.236 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.724 7.098 -0.342 1.00 0.00 H new ATOM 0 HE ARG A 21 11.994 8.203 -3.041 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.575 8.286 0.447 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.908 9.921 0.431 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.180 10.213 -3.071 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.682 11.024 -1.582 1.00 0.00 H new ATOM 303 N SER A 22 17.638 7.559 -4.369 1.00 0.00 N ATOM 304 CA SER A 22 18.849 8.402 -4.644 1.00 0.00 C ATOM 305 C SER A 22 19.959 8.134 -3.612 1.00 0.00 C ATOM 306 O SER A 22 20.525 9.034 -3.020 1.00 0.00 O ATOM 307 CB SER A 22 18.408 9.902 -4.633 1.00 0.00 C ATOM 308 OG SER A 22 19.579 10.633 -4.970 1.00 0.00 O ATOM 0 H SER A 22 17.397 6.922 -5.128 1.00 0.00 H new ATOM 0 HA SER A 22 19.265 8.149 -5.619 1.00 0.00 H new ATOM 0 HB2 SER A 22 17.609 10.084 -5.352 1.00 0.00 H new ATOM 0 HB3 SER A 22 18.028 10.194 -3.654 1.00 0.00 H new ATOM 0 HG SER A 22 20.303 10.392 -4.355 1.00 0.00 H new ATOM 314 N GLY A 23 20.223 6.866 -3.436 1.00 0.00 N ATOM 315 CA GLY A 23 21.278 6.423 -2.474 1.00 0.00 C ATOM 316 C GLY A 23 20.822 6.453 -1.010 1.00 0.00 C ATOM 317 O GLY A 23 21.600 6.145 -0.128 1.00 0.00 O ATOM 0 H GLY A 23 19.746 6.108 -3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.589 5.410 -2.729 1.00 0.00 H new ATOM 0 HA3 GLY A 23 22.153 7.063 -2.587 1.00 0.00 H new ATOM 321 N LYS A 24 19.583 6.821 -0.794 1.00 0.00 N ATOM 322 CA LYS A 24 19.022 6.885 0.592 1.00 0.00 C ATOM 323 C LYS A 24 17.728 6.082 0.478 1.00 0.00 C ATOM 324 O LYS A 24 16.917 6.392 -0.368 1.00 0.00 O ATOM 325 CB LYS A 24 18.741 8.354 0.961 1.00 0.00 C ATOM 326 CG LYS A 24 20.057 9.156 0.932 1.00 0.00 C ATOM 327 CD LYS A 24 19.766 10.618 1.324 1.00 0.00 C ATOM 328 CE LYS A 24 21.077 11.420 1.301 1.00 0.00 C ATOM 329 NZ LYS A 24 20.809 12.834 1.684 1.00 0.00 N ATOM 0 H LYS A 24 18.927 7.084 -1.530 1.00 0.00 H new ATOM 0 HA LYS A 24 19.686 6.495 1.364 1.00 0.00 H new ATOM 0 HB2 LYS A 24 18.025 8.785 0.261 1.00 0.00 H new ATOM 0 HB3 LYS A 24 18.291 8.411 1.952 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.779 8.719 1.621 1.00 0.00 H new ATOM 0 HG3 LYS A 24 20.501 9.115 -0.063 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.046 11.056 0.632 1.00 0.00 H new ATOM 0 HD3 LYS A 24 19.319 10.658 2.317 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.797 10.977 1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 24 21.521 11.381 0.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.698 13.373 1.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.137 13.254 1.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.404 12.864 2.642 1.00 0.00 H new ATOM 343 N CYS A 25 17.541 5.091 1.312 1.00 0.00 N ATOM 344 CA CYS A 25 16.307 4.266 1.232 1.00 0.00 C ATOM 345 C CYS A 25 14.974 4.999 1.333 1.00 0.00 C ATOM 346 O CYS A 25 14.889 6.181 1.601 1.00 0.00 O ATOM 347 CB CYS A 25 16.380 3.210 2.317 1.00 0.00 C ATOM 348 SG CYS A 25 17.749 2.034 2.285 1.00 0.00 S ATOM 0 H CYS A 25 18.195 4.820 2.046 1.00 0.00 H new ATOM 0 HA CYS A 25 16.302 3.856 0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.407 3.724 3.278 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.452 2.639 2.287 1.00 0.00 H new HETATM 353 N NH2 A 26 13.912 4.282 1.110 1.00 0.00 N TER 356 NH2 A 26