USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 177 hydrogens (1 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+ -102:sc= 0.0681 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.0123) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0529) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -63:sc= 1.15 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -70:sc= 0.716 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.711 2.925 -4.437 1.00 0.00 N ATOM 2 CA CYS A 1 10.695 2.490 -3.435 1.00 0.00 C ATOM 3 C CYS A 1 9.591 3.539 -3.329 1.00 0.00 C ATOM 4 O CYS A 1 9.774 4.687 -3.683 1.00 0.00 O ATOM 5 CB CYS A 1 11.356 2.318 -2.068 1.00 0.00 C ATOM 6 SG CYS A 1 11.770 3.938 -1.372 1.00 0.00 S ATOM 0 H1 CYS A 1 11.563 2.409 -5.328 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.615 3.946 -4.608 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.665 2.723 -4.074 1.00 0.00 H new ATOM 0 HA CYS A 1 10.267 1.540 -3.756 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.685 1.785 -1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 1 12.258 1.713 -2.164 1.00 0.00 H new ATOM 13 N LYS A 2 8.440 3.149 -2.853 1.00 0.00 N ATOM 14 CA LYS A 2 7.323 4.118 -2.731 1.00 0.00 C ATOM 15 C LYS A 2 7.132 4.512 -1.263 1.00 0.00 C ATOM 16 O LYS A 2 7.810 4.027 -0.384 1.00 0.00 O ATOM 17 CB LYS A 2 6.042 3.470 -3.253 1.00 0.00 C ATOM 18 CG LYS A 2 6.087 3.396 -4.780 1.00 0.00 C ATOM 19 CD LYS A 2 7.360 2.674 -5.230 1.00 0.00 C ATOM 20 CE LYS A 2 7.193 2.195 -6.674 1.00 0.00 C ATOM 21 NZ LYS A 2 7.206 3.369 -7.591 1.00 0.00 N ATOM 0 H LYS A 2 8.228 2.200 -2.544 1.00 0.00 H new ATOM 0 HA LYS A 2 7.552 5.011 -3.313 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.932 2.470 -2.834 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.174 4.047 -2.933 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.209 2.869 -5.153 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.060 4.400 -5.202 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.216 3.344 -5.155 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.560 1.826 -4.575 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.997 1.507 -6.935 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.257 1.647 -6.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.110 3.043 -8.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.414 4.001 -7.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.103 3.884 -7.483 1.00 0.00 H new ATOM 35 N GLY A 3 6.202 5.387 -0.997 1.00 0.00 N ATOM 36 CA GLY A 3 5.950 5.813 0.410 1.00 0.00 C ATOM 37 C GLY A 3 4.443 5.789 0.665 1.00 0.00 C ATOM 38 O GLY A 3 3.659 5.641 -0.250 1.00 0.00 O ATOM 0 H GLY A 3 5.603 5.827 -1.696 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.462 5.147 1.104 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.346 6.814 0.579 1.00 0.00 H new ATOM 42 N LYS A 4 4.022 5.930 1.893 1.00 0.00 N ATOM 43 CA LYS A 4 2.570 5.910 2.164 1.00 0.00 C ATOM 44 C LYS A 4 1.882 6.932 1.265 1.00 0.00 C ATOM 45 O LYS A 4 2.480 7.891 0.818 1.00 0.00 O ATOM 46 CB LYS A 4 2.331 6.234 3.638 1.00 0.00 C ATOM 47 CG LYS A 4 2.260 7.748 3.845 1.00 0.00 C ATOM 48 CD LYS A 4 2.546 8.080 5.310 1.00 0.00 C ATOM 49 CE LYS A 4 1.226 8.161 6.080 1.00 0.00 C ATOM 50 NZ LYS A 4 1.501 8.462 7.512 1.00 0.00 N ATOM 0 H LYS A 4 4.621 6.057 2.709 1.00 0.00 H new ATOM 0 HA LYS A 4 2.157 4.924 1.953 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.403 5.771 3.973 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.134 5.815 4.244 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.983 8.248 3.201 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.274 8.118 3.564 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.189 7.317 5.748 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.080 9.027 5.382 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.590 8.935 5.651 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.684 7.219 5.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.603 8.517 8.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.092 7.709 7.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.000 9.371 7.586 1.00 0.00 H new ATOM 64 N GLY A 5 0.635 6.720 0.980 1.00 0.00 N ATOM 65 CA GLY A 5 -0.094 7.659 0.089 1.00 0.00 C ATOM 66 C GLY A 5 0.012 7.130 -1.336 1.00 0.00 C ATOM 67 O GLY A 5 -0.842 7.362 -2.167 1.00 0.00 O ATOM 0 H GLY A 5 0.084 5.934 1.326 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.139 7.737 0.390 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.333 8.659 0.157 1.00 0.00 H new ATOM 71 N ALA A 6 1.057 6.395 -1.613 1.00 0.00 N ATOM 72 CA ALA A 6 1.222 5.823 -2.969 1.00 0.00 C ATOM 73 C ALA A 6 0.290 4.627 -3.100 1.00 0.00 C ATOM 74 O ALA A 6 0.716 3.491 -3.028 1.00 0.00 O ATOM 75 CB ALA A 6 2.672 5.376 -3.166 1.00 0.00 C ATOM 0 H ALA A 6 1.801 6.169 -0.953 1.00 0.00 H new ATOM 0 HA ALA A 6 0.980 6.570 -3.725 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.791 4.955 -4.165 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.336 6.233 -3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.924 4.620 -2.422 1.00 0.00 H new ATOM 81 N LYS A 7 -0.982 4.889 -3.271 1.00 0.00 N ATOM 82 CA LYS A 7 -1.991 3.800 -3.399 1.00 0.00 C ATOM 83 C LYS A 7 -1.357 2.563 -4.043 1.00 0.00 C ATOM 84 O LYS A 7 -0.454 2.663 -4.850 1.00 0.00 O ATOM 85 CB LYS A 7 -3.139 4.291 -4.274 1.00 0.00 C ATOM 86 CG LYS A 7 -2.649 4.402 -5.711 1.00 0.00 C ATOM 87 CD LYS A 7 -3.001 5.782 -6.270 1.00 0.00 C ATOM 88 CE LYS A 7 -4.316 5.697 -7.047 1.00 0.00 C ATOM 89 NZ LYS A 7 -5.461 5.746 -6.092 1.00 0.00 N ATOM 0 H LYS A 7 -1.368 5.831 -3.328 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.360 3.532 -2.409 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.980 3.601 -4.215 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.495 5.259 -3.921 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.571 4.247 -5.751 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.106 3.624 -6.322 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.092 6.503 -5.458 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.203 6.136 -6.922 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.385 6.521 -7.757 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.350 4.774 -7.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.353 5.808 -6.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.464 4.885 -5.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.365 6.580 -5.478 1.00 0.00 H new ATOM 103 N CYS A 8 -1.816 1.398 -3.691 1.00 0.00 N ATOM 104 CA CYS A 8 -1.232 0.159 -4.279 1.00 0.00 C ATOM 105 C CYS A 8 -2.159 -1.033 -4.020 1.00 0.00 C ATOM 106 O CYS A 8 -3.326 -0.870 -3.723 1.00 0.00 O ATOM 107 CB CYS A 8 0.151 -0.103 -3.659 1.00 0.00 C ATOM 108 SG CYS A 8 0.240 0.502 -1.973 1.00 0.00 S ATOM 0 H CYS A 8 -2.571 1.247 -3.021 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.123 0.290 -5.356 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.361 -1.172 -3.675 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.919 0.382 -4.262 1.00 0.00 H new ATOM 113 N SER A 9 -1.661 -2.233 -4.143 1.00 0.00 N ATOM 114 CA SER A 9 -2.525 -3.422 -3.911 1.00 0.00 C ATOM 115 C SER A 9 -2.408 -3.852 -2.446 1.00 0.00 C ATOM 116 O SER A 9 -2.347 -3.029 -1.556 1.00 0.00 O ATOM 117 CB SER A 9 -2.075 -4.562 -4.827 1.00 0.00 C ATOM 118 OG SER A 9 -3.196 -5.374 -5.149 1.00 0.00 O ATOM 0 H SER A 9 -0.694 -2.440 -4.394 1.00 0.00 H new ATOM 0 HA SER A 9 -3.563 -3.174 -4.132 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.630 -4.159 -5.737 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.308 -5.159 -4.334 1.00 0.00 H new ATOM 0 HG SER A 9 -2.912 -6.105 -5.737 1.00 0.00 H new ATOM 124 N ARG A 10 -2.385 -5.131 -2.183 1.00 0.00 N ATOM 125 CA ARG A 10 -2.282 -5.590 -0.771 1.00 0.00 C ATOM 126 C ARG A 10 -0.854 -6.056 -0.475 1.00 0.00 C ATOM 127 O ARG A 10 -0.163 -5.482 0.344 1.00 0.00 O ATOM 128 CB ARG A 10 -3.252 -6.750 -0.543 1.00 0.00 C ATOM 129 CG ARG A 10 -3.312 -7.080 0.948 1.00 0.00 C ATOM 130 CD ARG A 10 -4.645 -6.601 1.523 1.00 0.00 C ATOM 131 NE ARG A 10 -4.506 -6.390 2.992 1.00 0.00 N ATOM 132 CZ ARG A 10 -5.408 -5.706 3.646 1.00 0.00 C ATOM 133 NH1 ARG A 10 -6.439 -5.207 3.017 1.00 0.00 N ATOM 134 NH2 ARG A 10 -5.279 -5.524 4.930 1.00 0.00 N ATOM 0 H ARG A 10 -2.433 -5.873 -2.881 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.533 -4.763 -0.107 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.244 -6.485 -0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.928 -7.625 -1.107 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.204 -8.154 1.098 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.485 -6.600 1.471 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.950 -5.673 1.039 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.425 -7.336 1.323 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.705 -6.780 3.488 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.542 -5.351 2.012 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.141 -4.674 3.531 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.476 -5.915 5.422 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.981 -4.991 5.443 1.00 0.00 H new ATOM 148 N LEU A 11 -0.408 -7.096 -1.125 1.00 0.00 N ATOM 149 CA LEU A 11 0.972 -7.595 -0.866 1.00 0.00 C ATOM 150 C LEU A 11 1.918 -7.125 -1.972 1.00 0.00 C ATOM 151 O LEU A 11 2.663 -7.903 -2.535 1.00 0.00 O ATOM 152 CB LEU A 11 0.958 -9.125 -0.824 1.00 0.00 C ATOM 153 CG LEU A 11 0.662 -9.592 0.601 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.802 -10.024 0.706 1.00 0.00 C ATOM 155 CD2 LEU A 11 1.565 -10.776 0.947 1.00 0.00 C ATOM 0 H LEU A 11 -0.937 -7.620 -1.822 1.00 0.00 H new ATOM 0 HA LEU A 11 1.320 -7.202 0.089 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.203 -9.512 -1.509 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.920 -9.518 -1.155 1.00 0.00 H new ATOM 0 HG LEU A 11 0.850 -8.773 1.296 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.011 -10.357 1.723 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.448 -9.182 0.460 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.991 -10.842 0.011 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.354 -11.109 1.963 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.377 -11.593 0.251 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.609 -10.471 0.874 1.00 0.00 H new ATOM 167 N MET A 12 1.908 -5.858 -2.280 1.00 0.00 N ATOM 168 CA MET A 12 2.820 -5.344 -3.341 1.00 0.00 C ATOM 169 C MET A 12 4.219 -5.154 -2.748 1.00 0.00 C ATOM 170 O MET A 12 5.217 -5.398 -3.393 1.00 0.00 O ATOM 171 CB MET A 12 2.296 -4.004 -3.859 1.00 0.00 C ATOM 172 CG MET A 12 2.151 -4.065 -5.382 1.00 0.00 C ATOM 173 SD MET A 12 0.697 -5.054 -5.813 1.00 0.00 S ATOM 174 CE MET A 12 1.538 -6.225 -6.906 1.00 0.00 C ATOM 0 H MET A 12 1.309 -5.157 -1.844 1.00 0.00 H new ATOM 0 HA MET A 12 2.864 -6.055 -4.166 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.334 -3.776 -3.401 1.00 0.00 H new ATOM 0 HB3 MET A 12 2.980 -3.202 -3.580 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.053 -3.059 -5.789 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.046 -4.502 -5.826 1.00 0.00 H new ATOM 0 HE1 MET A 12 0.816 -6.943 -7.295 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.995 -5.685 -7.735 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.311 -6.754 -6.348 1.00 0.00 H new ATOM 184 N TYR A 13 4.292 -4.729 -1.515 1.00 0.00 N ATOM 185 CA TYR A 13 5.618 -4.531 -0.864 1.00 0.00 C ATOM 186 C TYR A 13 6.423 -3.473 -1.623 1.00 0.00 C ATOM 187 O TYR A 13 7.585 -3.664 -1.925 1.00 0.00 O ATOM 188 CB TYR A 13 6.387 -5.854 -0.865 1.00 0.00 C ATOM 189 CG TYR A 13 5.790 -6.781 0.166 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.674 -6.363 1.495 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.359 -8.058 -0.209 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.122 -7.223 2.452 1.00 0.00 C ATOM 193 CE2 TYR A 13 4.809 -8.919 0.747 1.00 0.00 C ATOM 194 CZ TYR A 13 4.691 -8.502 2.079 1.00 0.00 C ATOM 195 OH TYR A 13 4.150 -9.351 3.022 1.00 0.00 O ATOM 0 H TYR A 13 3.486 -4.510 -0.929 1.00 0.00 H new ATOM 0 HA TYR A 13 5.466 -4.194 0.161 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.342 -6.313 -1.853 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.439 -5.676 -0.644 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.010 -5.378 1.783 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.451 -8.379 -1.236 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.029 -6.900 3.478 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.476 -9.905 0.458 1.00 0.00 H new ATOM 0 HH TYR A 13 3.902 -10.198 2.596 1.00 0.00 H new ATOM 205 N ASP A 14 5.823 -2.355 -1.922 1.00 0.00 N ATOM 206 CA ASP A 14 6.566 -1.285 -2.649 1.00 0.00 C ATOM 207 C ASP A 14 6.807 -0.110 -1.698 1.00 0.00 C ATOM 208 O ASP A 14 7.566 0.792 -1.992 1.00 0.00 O ATOM 209 CB ASP A 14 5.765 -0.799 -3.867 1.00 0.00 C ATOM 210 CG ASP A 14 4.328 -1.326 -3.807 1.00 0.00 C ATOM 211 OD1 ASP A 14 3.756 -1.307 -2.730 1.00 0.00 O ATOM 212 OD2 ASP A 14 3.828 -1.742 -4.839 1.00 0.00 O ATOM 0 H ASP A 14 4.853 -2.135 -1.696 1.00 0.00 H new ATOM 0 HA ASP A 14 7.516 -1.689 -2.997 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.758 0.291 -3.895 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.245 -1.138 -4.785 1.00 0.00 H new ATOM 217 N CYS A 15 6.171 -0.117 -0.556 1.00 0.00 N ATOM 218 CA CYS A 15 6.376 0.998 0.412 1.00 0.00 C ATOM 219 C CYS A 15 7.779 0.923 0.970 1.00 0.00 C ATOM 220 O CYS A 15 8.199 -0.063 1.542 1.00 0.00 O ATOM 221 CB CYS A 15 5.367 0.915 1.555 1.00 0.00 C ATOM 222 SG CYS A 15 3.776 0.309 0.932 1.00 0.00 S ATOM 0 H CYS A 15 5.522 -0.843 -0.254 1.00 0.00 H new ATOM 0 HA CYS A 15 6.232 1.945 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.740 0.249 2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.239 1.897 2.010 1.00 0.00 H new ATOM 227 N CYS A 16 8.496 1.977 0.793 1.00 0.00 N ATOM 228 CA CYS A 16 9.886 2.045 1.281 1.00 0.00 C ATOM 229 C CYS A 16 9.959 1.541 2.724 1.00 0.00 C ATOM 230 O CYS A 16 10.719 0.647 3.041 1.00 0.00 O ATOM 231 CB CYS A 16 10.333 3.494 1.216 1.00 0.00 C ATOM 232 SG CYS A 16 12.026 3.558 0.593 1.00 0.00 S ATOM 0 H CYS A 16 8.170 2.819 0.318 1.00 0.00 H new ATOM 0 HA CYS A 16 10.534 1.420 0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.670 4.064 0.565 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.278 3.950 2.205 1.00 0.00 H new ATOM 237 N THR A 17 9.179 2.105 3.602 1.00 0.00 N ATOM 238 CA THR A 17 9.209 1.656 5.023 1.00 0.00 C ATOM 239 C THR A 17 7.779 1.466 5.527 1.00 0.00 C ATOM 240 O THR A 17 7.383 2.030 6.528 1.00 0.00 O ATOM 241 CB THR A 17 9.918 2.711 5.875 1.00 0.00 C ATOM 242 OG1 THR A 17 9.781 2.376 7.250 1.00 0.00 O ATOM 243 CG2 THR A 17 9.292 4.083 5.616 1.00 0.00 C ATOM 0 H THR A 17 8.521 2.858 3.398 1.00 0.00 H new ATOM 0 HA THR A 17 9.747 0.711 5.096 1.00 0.00 H new ATOM 0 HB THR A 17 10.975 2.742 5.612 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.834 2.404 7.501 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.797 4.834 6.223 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.398 4.338 4.561 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.234 4.056 5.879 1.00 0.00 H new ATOM 251 N GLY A 18 7.001 0.674 4.842 1.00 0.00 N ATOM 252 CA GLY A 18 5.597 0.447 5.283 1.00 0.00 C ATOM 253 C GLY A 18 4.972 -0.660 4.435 1.00 0.00 C ATOM 254 O GLY A 18 5.661 -1.473 3.852 1.00 0.00 O ATOM 0 H GLY A 18 7.277 0.175 3.996 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.575 0.169 6.337 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.020 1.366 5.184 1.00 0.00 H new ATOM 258 N SER A 19 3.670 -0.702 4.362 1.00 0.00 N ATOM 259 CA SER A 19 3.004 -1.758 3.550 1.00 0.00 C ATOM 260 C SER A 19 1.768 -1.177 2.864 1.00 0.00 C ATOM 261 O SER A 19 1.344 -0.076 3.153 1.00 0.00 O ATOM 262 CB SER A 19 2.583 -2.913 4.460 1.00 0.00 C ATOM 263 OG SER A 19 3.742 -3.526 5.008 1.00 0.00 O ATOM 0 H SER A 19 3.039 -0.051 4.829 1.00 0.00 H new ATOM 0 HA SER A 19 3.700 -2.123 2.795 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.940 -2.545 5.259 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.004 -3.644 3.895 1.00 0.00 H new ATOM 0 HG SER A 19 3.475 -4.266 5.593 1.00 0.00 H new ATOM 269 N CYS A 20 1.186 -1.915 1.961 1.00 0.00 N ATOM 270 CA CYS A 20 -0.025 -1.416 1.256 1.00 0.00 C ATOM 271 C CYS A 20 -1.270 -1.912 1.993 1.00 0.00 C ATOM 272 O CYS A 20 -1.836 -2.937 1.667 1.00 0.00 O ATOM 273 CB CYS A 20 0.004 -1.915 -0.182 1.00 0.00 C ATOM 274 SG CYS A 20 1.273 -0.956 -1.036 1.00 0.00 S ATOM 0 H CYS A 20 1.498 -2.845 1.681 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.046 -0.326 1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.234 -2.980 -0.218 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.968 -1.782 -0.658 1.00 0.00 H new ATOM 279 N ARG A 21 -1.685 -1.191 3.001 1.00 0.00 N ATOM 280 CA ARG A 21 -2.879 -1.607 3.790 1.00 0.00 C ATOM 281 C ARG A 21 -4.097 -0.803 3.337 1.00 0.00 C ATOM 282 O ARG A 21 -4.031 0.399 3.170 1.00 0.00 O ATOM 283 CB ARG A 21 -2.616 -1.350 5.279 1.00 0.00 C ATOM 284 CG ARG A 21 -3.929 -1.431 6.061 1.00 0.00 C ATOM 285 CD ARG A 21 -3.656 -1.175 7.546 1.00 0.00 C ATOM 286 NE ARG A 21 -3.179 0.225 7.734 1.00 0.00 N ATOM 287 CZ ARG A 21 -3.185 0.769 8.922 1.00 0.00 C ATOM 288 NH1 ARG A 21 -3.619 0.092 9.953 1.00 0.00 N ATOM 289 NH2 ARG A 21 -2.758 1.992 9.081 1.00 0.00 N ATOM 0 H ARG A 21 -1.244 -0.326 3.313 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.071 -2.668 3.632 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.907 -2.083 5.664 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.163 -0.368 5.413 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.638 -0.697 5.679 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.384 -2.413 5.928 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.563 -1.342 8.127 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.908 -1.877 7.915 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.847 0.760 6.932 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.954 -0.864 9.831 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.622 0.520 10.879 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.420 2.523 8.278 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.762 2.417 10.008 1.00 0.00 H new ATOM 303 N SER A 22 -5.204 -1.463 3.128 1.00 0.00 N ATOM 304 CA SER A 22 -6.432 -0.749 2.674 1.00 0.00 C ATOM 305 C SER A 22 -6.341 -0.487 1.170 1.00 0.00 C ATOM 306 O SER A 22 -7.296 -0.067 0.547 1.00 0.00 O ATOM 307 CB SER A 22 -6.568 0.579 3.421 1.00 0.00 C ATOM 308 OG SER A 22 -6.107 1.639 2.589 1.00 0.00 O ATOM 0 H SER A 22 -5.311 -2.470 3.253 1.00 0.00 H new ATOM 0 HA SER A 22 -7.306 -1.366 2.884 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.608 0.747 3.700 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.991 0.550 4.345 1.00 0.00 H new ATOM 0 HG SER A 22 -5.134 1.577 2.489 1.00 0.00 H new ATOM 314 N GLY A 23 -5.204 -0.740 0.579 1.00 0.00 N ATOM 315 CA GLY A 23 -5.062 -0.510 -0.883 1.00 0.00 C ATOM 316 C GLY A 23 -4.014 0.573 -1.149 1.00 0.00 C ATOM 317 O GLY A 23 -3.711 0.879 -2.283 1.00 0.00 O ATOM 0 H GLY A 23 -4.370 -1.095 1.047 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.771 -1.437 -1.378 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.021 -0.210 -1.306 1.00 0.00 H new ATOM 321 N LYS A 24 -3.463 1.176 -0.126 1.00 0.00 N ATOM 322 CA LYS A 24 -2.450 2.240 -0.371 1.00 0.00 C ATOM 323 C LYS A 24 -1.224 2.030 0.504 1.00 0.00 C ATOM 324 O LYS A 24 -1.311 1.543 1.612 1.00 0.00 O ATOM 325 CB LYS A 24 -3.044 3.611 -0.055 1.00 0.00 C ATOM 326 CG LYS A 24 -4.478 3.684 -0.566 1.00 0.00 C ATOM 327 CD LYS A 24 -5.396 4.171 0.556 1.00 0.00 C ATOM 328 CE LYS A 24 -5.062 5.624 0.901 1.00 0.00 C ATOM 329 NZ LYS A 24 -6.165 6.509 0.433 1.00 0.00 N ATOM 0 H LYS A 24 -3.668 0.980 0.854 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.159 2.190 -1.420 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.022 3.788 1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.443 4.393 -0.519 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.537 4.361 -1.418 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.801 2.703 -0.915 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.438 4.091 0.247 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.275 3.541 1.437 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.926 5.732 1.977 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.123 5.915 0.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.940 7.497 0.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.274 6.413 -0.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.052 6.236 0.902 1.00 0.00 H new ATOM 343 N CYS A 25 -0.078 2.403 0.009 1.00 0.00 N ATOM 344 CA CYS A 25 1.165 2.231 0.809 1.00 0.00 C ATOM 345 C CYS A 25 0.999 2.937 2.154 1.00 0.00 C ATOM 346 O CYS A 25 0.042 3.654 2.369 1.00 0.00 O ATOM 347 CB CYS A 25 2.354 2.834 0.055 1.00 0.00 C ATOM 348 SG CYS A 25 3.358 1.500 -0.646 1.00 0.00 S ATOM 0 H CYS A 25 0.052 2.819 -0.913 1.00 0.00 H new ATOM 0 HA CYS A 25 1.348 1.169 0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.000 3.493 -0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.957 3.442 0.730 1.00 0.00 H new HETATM 353 N NH2 A 26 1.899 2.762 3.080 1.00 0.00 N TER 355 NH2 A 26