USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 hydrogens (0 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+ -116:sc= 0.134 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -142:sc= -0.348 (180deg=-1.7!) USER MOD Single : A 9 SER OG : rot -134:sc= 0.0648 USER MOD Single : A 12 MET CE :methyl -117:sc= -0.325 (180deg=-2.74!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -64:sc= 0.908 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 107:sc= -0.45! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.723 2.705 -4.409 1.00 0.00 N ATOM 2 CA CYS A 1 10.684 2.316 -3.414 1.00 0.00 C ATOM 3 C CYS A 1 9.514 3.296 -3.490 1.00 0.00 C ATOM 4 O CYS A 1 9.554 4.270 -4.215 1.00 0.00 O ATOM 5 CB CYS A 1 11.286 2.336 -2.009 1.00 0.00 C ATOM 6 SG CYS A 1 11.559 4.044 -1.474 1.00 0.00 S ATOM 0 H1 CYS A 1 11.820 1.954 -5.121 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.442 3.591 -4.876 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.633 2.843 -3.925 1.00 0.00 H new ATOM 0 HA CYS A 1 10.327 1.310 -3.636 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.618 1.830 -1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 1 12.229 1.789 -2.001 1.00 0.00 H new ATOM 13 N LYS A 2 8.464 3.042 -2.757 1.00 0.00 N ATOM 14 CA LYS A 2 7.294 3.958 -2.807 1.00 0.00 C ATOM 15 C LYS A 2 7.107 4.655 -1.462 1.00 0.00 C ATOM 16 O LYS A 2 7.744 4.332 -0.485 1.00 0.00 O ATOM 17 CB LYS A 2 6.038 3.156 -3.135 1.00 0.00 C ATOM 18 CG LYS A 2 6.226 2.444 -4.473 1.00 0.00 C ATOM 19 CD LYS A 2 6.430 3.472 -5.589 1.00 0.00 C ATOM 20 CE LYS A 2 5.134 4.253 -5.814 1.00 0.00 C ATOM 21 NZ LYS A 2 5.397 5.711 -5.650 1.00 0.00 N ATOM 0 H LYS A 2 8.368 2.244 -2.130 1.00 0.00 H new ATOM 0 HA LYS A 2 7.468 4.711 -3.576 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.842 2.428 -2.348 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.173 3.817 -3.181 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.086 1.776 -4.421 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.355 1.826 -4.691 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.236 4.156 -5.324 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.728 2.970 -6.509 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.745 4.053 -6.812 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.373 3.928 -5.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.516 6.242 -5.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.749 5.894 -4.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.110 6.015 -6.344 1.00 0.00 H new ATOM 35 N GLY A 3 6.226 5.612 -1.415 1.00 0.00 N ATOM 36 CA GLY A 3 5.978 6.342 -0.139 1.00 0.00 C ATOM 37 C GLY A 3 4.520 6.156 0.278 1.00 0.00 C ATOM 38 O GLY A 3 3.642 6.010 -0.549 1.00 0.00 O ATOM 0 H GLY A 3 5.664 5.923 -2.207 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.641 5.968 0.641 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.199 7.402 -0.265 1.00 0.00 H new ATOM 42 N LYS A 4 4.251 6.155 1.555 1.00 0.00 N ATOM 43 CA LYS A 4 2.850 5.968 2.015 1.00 0.00 C ATOM 44 C LYS A 4 1.909 6.829 1.180 1.00 0.00 C ATOM 45 O LYS A 4 2.306 7.805 0.574 1.00 0.00 O ATOM 46 CB LYS A 4 2.725 6.366 3.482 1.00 0.00 C ATOM 47 CG LYS A 4 1.914 5.304 4.222 1.00 0.00 C ATOM 48 CD LYS A 4 0.757 5.967 4.969 1.00 0.00 C ATOM 49 CE LYS A 4 0.508 5.218 6.278 1.00 0.00 C ATOM 50 NZ LYS A 4 -0.647 5.831 6.992 1.00 0.00 N ATOM 0 H LYS A 4 4.941 6.275 2.297 1.00 0.00 H new ATOM 0 HA LYS A 4 2.581 4.918 1.900 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.714 6.464 3.930 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.239 7.338 3.568 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.529 4.569 3.515 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.553 4.768 4.924 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.991 7.012 5.173 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.142 5.956 4.353 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.306 4.166 6.074 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.398 5.256 6.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.815 5.321 7.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.437 6.828 7.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.496 5.773 6.394 1.00 0.00 H new ATOM 64 N GLY A 5 0.660 6.470 1.154 1.00 0.00 N ATOM 65 CA GLY A 5 -0.337 7.253 0.367 1.00 0.00 C ATOM 66 C GLY A 5 -0.126 7.029 -1.134 1.00 0.00 C ATOM 67 O GLY A 5 -0.867 7.540 -1.951 1.00 0.00 O ATOM 0 H GLY A 5 0.280 5.662 1.647 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.347 6.954 0.647 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.242 8.314 0.600 1.00 0.00 H new ATOM 71 N ALA A 6 0.873 6.275 -1.512 1.00 0.00 N ATOM 72 CA ALA A 6 1.121 6.031 -2.964 1.00 0.00 C ATOM 73 C ALA A 6 0.181 4.951 -3.509 1.00 0.00 C ATOM 74 O ALA A 6 0.477 4.317 -4.500 1.00 0.00 O ATOM 75 CB ALA A 6 2.573 5.596 -3.167 1.00 0.00 C ATOM 0 H ALA A 6 1.528 5.818 -0.878 1.00 0.00 H new ATOM 0 HA ALA A 6 0.931 6.957 -3.507 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.755 5.418 -4.227 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.241 6.380 -2.811 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.760 4.679 -2.608 1.00 0.00 H new ATOM 81 N LYS A 7 -0.941 4.739 -2.871 1.00 0.00 N ATOM 82 CA LYS A 7 -1.904 3.702 -3.328 1.00 0.00 C ATOM 83 C LYS A 7 -1.156 2.399 -3.624 1.00 0.00 C ATOM 84 O LYS A 7 0.054 2.337 -3.568 1.00 0.00 O ATOM 85 CB LYS A 7 -2.646 4.177 -4.579 1.00 0.00 C ATOM 86 CG LYS A 7 -1.722 4.094 -5.785 1.00 0.00 C ATOM 87 CD LYS A 7 -2.547 4.118 -7.072 1.00 0.00 C ATOM 88 CE LYS A 7 -2.519 2.735 -7.725 1.00 0.00 C ATOM 89 NZ LYS A 7 -1.104 2.312 -7.925 1.00 0.00 N ATOM 0 H LYS A 7 -1.232 5.252 -2.039 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.635 3.526 -2.538 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.531 3.563 -4.744 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.990 5.202 -4.442 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.021 4.929 -5.776 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.130 3.180 -5.739 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.575 4.407 -6.852 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.147 4.864 -7.759 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.041 2.013 -7.097 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.041 2.761 -8.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.017 1.808 -8.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.489 3.151 -7.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.817 1.682 -7.149 1.00 0.00 H new ATOM 103 N CYS A 8 -1.887 1.373 -3.951 1.00 0.00 N ATOM 104 CA CYS A 8 -1.278 0.047 -4.278 1.00 0.00 C ATOM 105 C CYS A 8 -2.253 -1.072 -3.917 1.00 0.00 C ATOM 106 O CYS A 8 -3.388 -0.831 -3.559 1.00 0.00 O ATOM 107 CB CYS A 8 0.031 -0.166 -3.514 1.00 0.00 C ATOM 108 SG CYS A 8 -0.124 0.307 -1.791 1.00 0.00 S ATOM 0 H CYS A 8 -2.905 1.394 -4.008 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.065 0.030 -5.347 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.324 -1.214 -3.579 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.825 0.417 -3.982 1.00 0.00 H new ATOM 113 N SER A 9 -1.812 -2.298 -4.007 1.00 0.00 N ATOM 114 CA SER A 9 -2.705 -3.439 -3.668 1.00 0.00 C ATOM 115 C SER A 9 -2.492 -3.812 -2.197 1.00 0.00 C ATOM 116 O SER A 9 -2.481 -2.954 -1.337 1.00 0.00 O ATOM 117 CB SER A 9 -2.370 -4.630 -4.570 1.00 0.00 C ATOM 118 OG SER A 9 -3.370 -5.634 -4.419 1.00 0.00 O ATOM 0 H SER A 9 -0.870 -2.557 -4.301 1.00 0.00 H new ATOM 0 HA SER A 9 -3.748 -3.162 -3.824 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.316 -4.309 -5.610 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.392 -5.034 -4.310 1.00 0.00 H new ATOM 0 HG SER A 9 -2.942 -6.510 -4.318 1.00 0.00 H new ATOM 124 N ARG A 10 -2.323 -5.071 -1.887 1.00 0.00 N ATOM 125 CA ARG A 10 -2.115 -5.448 -0.462 1.00 0.00 C ATOM 126 C ARG A 10 -0.768 -6.157 -0.303 1.00 0.00 C ATOM 127 O ARG A 10 -0.183 -6.164 0.761 1.00 0.00 O ATOM 128 CB ARG A 10 -3.252 -6.370 -0.002 1.00 0.00 C ATOM 129 CG ARG A 10 -3.005 -7.796 -0.504 1.00 0.00 C ATOM 130 CD ARG A 10 -4.262 -8.642 -0.288 1.00 0.00 C ATOM 131 NE ARG A 10 -3.869 -10.023 0.112 1.00 0.00 N ATOM 132 CZ ARG A 10 -4.752 -10.839 0.621 1.00 0.00 C ATOM 133 NH1 ARG A 10 -5.988 -10.453 0.780 1.00 0.00 N ATOM 134 NH2 ARG A 10 -4.398 -12.047 0.966 1.00 0.00 N ATOM 0 H ARG A 10 -2.320 -5.845 -2.552 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.114 -4.548 0.153 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.318 -6.365 1.086 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.206 -6.002 -0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.743 -7.780 -1.562 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.162 -8.238 0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.888 -8.193 0.483 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.855 -8.672 -1.202 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.905 -10.332 -0.013 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.267 -9.511 0.506 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.675 -11.093 1.178 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.433 -12.352 0.838 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.086 -12.686 1.364 1.00 0.00 H new ATOM 148 N LEU A 11 -0.272 -6.754 -1.350 1.00 0.00 N ATOM 149 CA LEU A 11 1.035 -7.459 -1.249 1.00 0.00 C ATOM 150 C LEU A 11 2.101 -6.671 -2.013 1.00 0.00 C ATOM 151 O LEU A 11 3.209 -7.132 -2.206 1.00 0.00 O ATOM 152 CB LEU A 11 0.901 -8.863 -1.841 1.00 0.00 C ATOM 153 CG LEU A 11 0.512 -9.840 -0.732 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.859 -10.438 -1.039 1.00 0.00 C ATOM 155 CD2 LEU A 11 1.550 -10.960 -0.649 1.00 0.00 C ATOM 0 H LEU A 11 -0.714 -6.784 -2.269 1.00 0.00 H new ATOM 0 HA LEU A 11 1.330 -7.537 -0.203 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.147 -8.868 -2.628 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.842 -9.169 -2.299 1.00 0.00 H new ATOM 0 HG LEU A 11 0.473 -9.311 0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.137 -11.135 -0.249 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.599 -9.640 -1.096 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.820 -10.966 -1.992 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.272 -11.656 0.142 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.591 -11.490 -1.601 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.529 -10.533 -0.429 1.00 0.00 H new ATOM 167 N MET A 12 1.775 -5.483 -2.449 1.00 0.00 N ATOM 168 CA MET A 12 2.770 -4.665 -3.200 1.00 0.00 C ATOM 169 C MET A 12 4.111 -4.699 -2.466 1.00 0.00 C ATOM 170 O MET A 12 5.144 -4.959 -3.052 1.00 0.00 O ATOM 171 CB MET A 12 2.275 -3.220 -3.293 1.00 0.00 C ATOM 172 CG MET A 12 2.004 -2.866 -4.757 1.00 0.00 C ATOM 173 SD MET A 12 3.229 -1.661 -5.325 1.00 0.00 S ATOM 174 CE MET A 12 2.098 -0.617 -6.276 1.00 0.00 C ATOM 0 H MET A 12 0.863 -5.045 -2.317 1.00 0.00 H new ATOM 0 HA MET A 12 2.894 -5.071 -4.204 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.366 -3.097 -2.704 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.019 -2.542 -2.876 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.049 -3.764 -5.373 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.999 -2.456 -4.863 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.382 -0.638 -7.328 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.080 -0.990 -6.167 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.150 0.407 -5.906 1.00 0.00 H new ATOM 184 N TYR A 13 4.105 -4.438 -1.187 1.00 0.00 N ATOM 185 CA TYR A 13 5.381 -4.457 -0.419 1.00 0.00 C ATOM 186 C TYR A 13 6.396 -3.531 -1.090 1.00 0.00 C ATOM 187 O TYR A 13 7.589 -3.741 -1.011 1.00 0.00 O ATOM 188 CB TYR A 13 5.931 -5.884 -0.382 1.00 0.00 C ATOM 189 CG TYR A 13 5.304 -6.632 0.767 1.00 0.00 C ATOM 190 CD1 TYR A 13 3.995 -6.337 1.161 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.033 -7.618 1.440 1.00 0.00 C ATOM 192 CE1 TYR A 13 3.412 -7.029 2.228 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.451 -8.311 2.507 1.00 0.00 C ATOM 194 CZ TYR A 13 4.141 -8.017 2.903 1.00 0.00 C ATOM 195 OH TYR A 13 3.569 -8.702 3.955 1.00 0.00 O ATOM 0 H TYR A 13 3.273 -4.213 -0.642 1.00 0.00 H new ATOM 0 HA TYR A 13 5.199 -4.113 0.599 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.717 -6.393 -1.322 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.015 -5.865 -0.270 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.434 -5.575 0.641 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.044 -7.844 1.136 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.401 -6.802 2.531 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.013 -9.074 3.026 1.00 0.00 H new ATOM 0 HH TYR A 13 4.211 -9.352 4.310 1.00 0.00 H new ATOM 205 N ASP A 14 5.929 -2.505 -1.748 1.00 0.00 N ATOM 206 CA ASP A 14 6.867 -1.564 -2.421 1.00 0.00 C ATOM 207 C ASP A 14 7.035 -0.310 -1.562 1.00 0.00 C ATOM 208 O ASP A 14 7.825 0.562 -1.867 1.00 0.00 O ATOM 209 CB ASP A 14 6.305 -1.176 -3.789 1.00 0.00 C ATOM 210 CG ASP A 14 6.632 -2.275 -4.801 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.700 -2.854 -4.691 1.00 0.00 O ATOM 212 OD2 ASP A 14 5.809 -2.522 -5.667 1.00 0.00 O ATOM 0 H ASP A 14 4.940 -2.278 -1.848 1.00 0.00 H new ATOM 0 HA ASP A 14 7.836 -2.046 -2.551 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.226 -1.034 -3.725 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.732 -0.227 -4.114 1.00 0.00 H new ATOM 217 N CYS A 15 6.303 -0.213 -0.485 1.00 0.00 N ATOM 218 CA CYS A 15 6.434 0.985 0.394 1.00 0.00 C ATOM 219 C CYS A 15 7.822 1.016 0.993 1.00 0.00 C ATOM 220 O CYS A 15 8.276 0.086 1.629 1.00 0.00 O ATOM 221 CB CYS A 15 5.395 0.937 1.512 1.00 0.00 C ATOM 222 SG CYS A 15 3.828 0.303 0.864 1.00 0.00 S ATOM 0 H CYS A 15 5.623 -0.908 -0.177 1.00 0.00 H new ATOM 0 HA CYS A 15 6.269 1.883 -0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.749 0.300 2.323 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.250 1.933 1.930 1.00 0.00 H new ATOM 227 N CYS A 16 8.488 2.097 0.778 1.00 0.00 N ATOM 228 CA CYS A 16 9.857 2.261 1.303 1.00 0.00 C ATOM 229 C CYS A 16 9.908 1.833 2.771 1.00 0.00 C ATOM 230 O CYS A 16 10.759 1.063 3.172 1.00 0.00 O ATOM 231 CB CYS A 16 10.226 3.729 1.181 1.00 0.00 C ATOM 232 SG CYS A 16 11.895 3.865 0.510 1.00 0.00 S ATOM 0 H CYS A 16 8.135 2.894 0.248 1.00 0.00 H new ATOM 0 HA CYS A 16 10.557 1.643 0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.517 4.242 0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.172 4.212 2.156 1.00 0.00 H new ATOM 237 N THR A 17 9.007 2.323 3.578 1.00 0.00 N ATOM 238 CA THR A 17 9.013 1.940 5.018 1.00 0.00 C ATOM 239 C THR A 17 7.596 1.563 5.452 1.00 0.00 C ATOM 240 O THR A 17 6.942 2.291 6.169 1.00 0.00 O ATOM 241 CB THR A 17 9.504 3.119 5.860 1.00 0.00 C ATOM 242 OG1 THR A 17 9.155 2.905 7.220 1.00 0.00 O ATOM 243 CG2 THR A 17 8.849 4.406 5.360 1.00 0.00 C ATOM 0 H THR A 17 8.269 2.971 3.303 1.00 0.00 H new ATOM 0 HA THR A 17 9.678 1.088 5.162 1.00 0.00 H new ATOM 0 HB THR A 17 10.587 3.205 5.773 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.179 2.893 7.309 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.197 5.248 5.958 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.116 4.568 4.316 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.766 4.321 5.449 1.00 0.00 H new ATOM 251 N GLY A 18 7.119 0.427 5.024 1.00 0.00 N ATOM 252 CA GLY A 18 5.745 0.005 5.415 1.00 0.00 C ATOM 253 C GLY A 18 5.220 -1.027 4.417 1.00 0.00 C ATOM 254 O GLY A 18 5.962 -1.581 3.631 1.00 0.00 O ATOM 0 H GLY A 18 7.620 -0.226 4.422 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.756 -0.419 6.419 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.082 0.870 5.441 1.00 0.00 H new ATOM 258 N SER A 19 3.942 -1.289 4.442 1.00 0.00 N ATOM 259 CA SER A 19 3.366 -2.284 3.493 1.00 0.00 C ATOM 260 C SER A 19 2.150 -1.671 2.799 1.00 0.00 C ATOM 261 O SER A 19 1.838 -0.511 2.986 1.00 0.00 O ATOM 262 CB SER A 19 2.939 -3.535 4.261 1.00 0.00 C ATOM 263 OG SER A 19 2.168 -3.152 5.390 1.00 0.00 O ATOM 0 H SER A 19 3.272 -0.857 5.078 1.00 0.00 H new ATOM 0 HA SER A 19 4.114 -2.556 2.749 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.357 -4.192 3.614 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.817 -4.098 4.579 1.00 0.00 H new ATOM 0 HG SER A 19 1.891 -3.952 5.884 1.00 0.00 H new ATOM 269 N CYS A 20 1.462 -2.437 2.000 1.00 0.00 N ATOM 270 CA CYS A 20 0.270 -1.887 1.299 1.00 0.00 C ATOM 271 C CYS A 20 -1.004 -2.482 1.890 1.00 0.00 C ATOM 272 O CYS A 20 -1.259 -3.663 1.792 1.00 0.00 O ATOM 273 CB CYS A 20 0.374 -2.188 -0.187 1.00 0.00 C ATOM 274 SG CYS A 20 1.297 -0.822 -0.918 1.00 0.00 S ATOM 0 H CYS A 20 1.672 -3.415 1.803 1.00 0.00 H new ATOM 0 HA CYS A 20 0.231 -0.806 1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.884 -3.136 -0.357 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.615 -2.273 -0.636 1.00 0.00 H new ATOM 279 N ARG A 21 -1.801 -1.661 2.517 1.00 0.00 N ATOM 280 CA ARG A 21 -3.061 -2.154 3.129 1.00 0.00 C ATOM 281 C ARG A 21 -4.126 -1.067 2.999 1.00 0.00 C ATOM 282 O ARG A 21 -3.822 0.109 2.988 1.00 0.00 O ATOM 283 CB ARG A 21 -2.822 -2.464 4.607 1.00 0.00 C ATOM 284 CG ARG A 21 -2.383 -3.921 4.758 1.00 0.00 C ATOM 285 CD ARG A 21 -1.660 -4.102 6.094 1.00 0.00 C ATOM 286 NE ARG A 21 -2.610 -3.843 7.212 1.00 0.00 N ATOM 287 CZ ARG A 21 -2.311 -4.221 8.426 1.00 0.00 C ATOM 288 NH1 ARG A 21 -1.183 -4.836 8.664 1.00 0.00 N ATOM 289 NH2 ARG A 21 -3.142 -3.987 9.406 1.00 0.00 N ATOM 0 H ARG A 21 -1.629 -0.662 2.631 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.393 -3.061 2.623 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.058 -1.799 5.010 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.733 -2.286 5.179 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.250 -4.580 4.710 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.724 -4.200 3.936 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.260 -5.113 6.169 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.813 -3.419 6.157 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.495 -3.370 7.029 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.533 -5.022 7.901 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.953 -5.130 9.613 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.024 -3.509 9.223 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.909 -4.282 10.354 1.00 0.00 H new ATOM 303 N SER A 22 -5.369 -1.451 2.889 1.00 0.00 N ATOM 304 CA SER A 22 -6.456 -0.442 2.749 1.00 0.00 C ATOM 305 C SER A 22 -6.527 0.046 1.299 1.00 0.00 C ATOM 306 O SER A 22 -7.471 0.699 0.903 1.00 0.00 O ATOM 307 CB SER A 22 -6.184 0.740 3.677 1.00 0.00 C ATOM 308 OG SER A 22 -5.486 0.282 4.826 1.00 0.00 O ATOM 0 H SER A 22 -5.679 -2.423 2.890 1.00 0.00 H new ATOM 0 HA SER A 22 -7.407 -0.901 3.020 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.596 1.497 3.158 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.122 1.210 3.971 1.00 0.00 H new ATOM 0 HG SER A 22 -4.550 0.567 4.775 1.00 0.00 H new ATOM 314 N GLY A 23 -5.542 -0.267 0.498 1.00 0.00 N ATOM 315 CA GLY A 23 -5.570 0.178 -0.922 1.00 0.00 C ATOM 316 C GLY A 23 -4.379 1.091 -1.215 1.00 0.00 C ATOM 317 O GLY A 23 -4.179 1.510 -2.338 1.00 0.00 O ATOM 0 H GLY A 23 -4.722 -0.811 0.767 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.544 -0.689 -1.582 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.501 0.706 -1.126 1.00 0.00 H new ATOM 321 N LYS A 24 -3.583 1.414 -0.230 1.00 0.00 N ATOM 322 CA LYS A 24 -2.420 2.305 -0.500 1.00 0.00 C ATOM 323 C LYS A 24 -1.236 1.954 0.383 1.00 0.00 C ATOM 324 O LYS A 24 -1.349 1.247 1.364 1.00 0.00 O ATOM 325 CB LYS A 24 -2.811 3.760 -0.253 1.00 0.00 C ATOM 326 CG LYS A 24 -4.225 3.983 -0.764 1.00 0.00 C ATOM 327 CD LYS A 24 -4.501 5.480 -0.896 1.00 0.00 C ATOM 328 CE LYS A 24 -5.099 6.007 0.408 1.00 0.00 C ATOM 329 NZ LYS A 24 -5.414 7.456 0.257 1.00 0.00 N ATOM 0 H LYS A 24 -3.686 1.104 0.736 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.131 2.166 -1.542 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.754 3.990 0.811 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.116 4.429 -0.762 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.353 3.494 -1.730 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.943 3.531 -0.080 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.578 6.012 -1.126 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.188 5.662 -1.723 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.003 5.451 0.658 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.397 5.860 1.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.821 7.817 1.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.543 7.980 0.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.098 7.584 -0.516 1.00 0.00 H new ATOM 343 N CYS A 25 -0.091 2.452 0.017 1.00 0.00 N ATOM 344 CA CYS A 25 1.141 2.164 0.805 1.00 0.00 C ATOM 345 C CYS A 25 0.985 2.708 2.227 1.00 0.00 C ATOM 346 O CYS A 25 0.007 3.355 2.543 1.00 0.00 O ATOM 347 CB CYS A 25 2.343 2.828 0.133 1.00 0.00 C ATOM 348 SG CYS A 25 3.366 1.559 -0.649 1.00 0.00 S ATOM 0 H CYS A 25 0.047 3.050 -0.798 1.00 0.00 H new ATOM 0 HA CYS A 25 1.297 1.086 0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.006 3.549 -0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.927 3.380 0.869 1.00 0.00 H new