USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 143 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 TYR N :NH3+ -121:sc= 1.34 (180deg=-0.103) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.354 1.859 -1.867 1.00 0.00 N ATOM 2 CA TYR A 1 5.869 1.959 -1.900 1.00 0.00 C ATOM 3 C TYR A 1 5.388 3.208 -1.139 1.00 0.00 C ATOM 4 O TYR A 1 5.623 4.332 -1.591 1.00 0.00 O ATOM 5 CB TYR A 1 5.207 0.664 -1.347 1.00 0.00 C ATOM 6 CG TYR A 1 5.974 -0.021 -0.223 1.00 0.00 C ATOM 7 CD1 TYR A 1 5.664 0.220 1.111 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.010 -0.905 -0.503 1.00 0.00 C ATOM 9 CE1 TYR A 1 6.363 -0.400 2.130 1.00 0.00 C ATOM 10 CE2 TYR A 1 7.712 -1.529 0.512 1.00 0.00 C ATOM 11 CZ TYR A 1 7.385 -1.271 1.825 1.00 0.00 C ATOM 12 OH TYR A 1 8.082 -1.890 2.838 1.00 0.00 O ATOM 0 H1 TYR A 1 7.724 1.860 -2.839 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.745 2.670 -1.347 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.632 0.977 -1.392 1.00 0.00 H new ATOM 0 HA TYR A 1 5.559 2.064 -2.940 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.208 0.910 -0.988 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.086 -0.043 -2.168 1.00 0.00 H new ATOM 0 HD1 TYR A 1 4.864 0.903 1.355 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.271 -1.108 -1.531 1.00 0.00 H new ATOM 0 HE1 TYR A 1 6.109 -0.202 3.161 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.512 -2.215 0.277 1.00 0.00 H new ATOM 0 HH TYR A 1 8.769 -2.473 2.453 1.00 0.00 H new ATOM 24 N GLU A 2 4.718 3.007 0.009 1.00 0.00 N ATOM 25 CA GLU A 2 4.202 4.107 0.828 1.00 0.00 C ATOM 26 C GLU A 2 4.411 3.803 2.323 1.00 0.00 C ATOM 27 O GLU A 2 5.159 2.886 2.674 1.00 0.00 O ATOM 28 CB GLU A 2 2.707 4.335 0.511 1.00 0.00 C ATOM 29 CG GLU A 2 2.248 5.785 0.638 1.00 0.00 C ATOM 30 CD GLU A 2 2.597 6.624 -0.579 1.00 0.00 C ATOM 31 OE1 GLU A 2 1.773 6.686 -1.514 1.00 0.00 O ATOM 32 OE2 GLU A 2 3.695 7.220 -0.593 1.00 0.00 O ATOM 0 H GLU A 2 4.522 2.081 0.390 1.00 0.00 H new ATOM 0 HA GLU A 2 4.749 5.020 0.592 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.507 3.991 -0.504 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.108 3.717 1.180 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.169 5.807 0.791 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.705 6.229 1.522 1.00 0.00 H new ATOM 39 N THR A 3 3.748 4.582 3.191 1.00 0.00 N ATOM 40 CA THR A 3 3.854 4.413 4.642 1.00 0.00 C ATOM 41 C THR A 3 2.503 4.586 5.326 1.00 0.00 C ATOM 42 O THR A 3 2.204 3.910 6.314 1.00 0.00 O ATOM 43 CB THR A 3 4.841 5.423 5.257 1.00 0.00 C ATOM 44 OG1 THR A 3 4.716 6.697 4.609 1.00 0.00 O ATOM 45 CG2 THR A 3 6.279 4.926 5.134 1.00 0.00 C ATOM 0 H THR A 3 3.128 5.341 2.906 1.00 0.00 H new ATOM 0 HA THR A 3 4.219 3.399 4.806 1.00 0.00 H new ATOM 0 HB THR A 3 4.598 5.529 6.314 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.347 7.331 5.009 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.956 5.657 5.576 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.381 3.975 5.657 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.528 4.790 4.082 1.00 0.00 H new ATOM 53 N GLY A 4 1.701 5.500 4.779 1.00 0.00 N ATOM 54 CA GLY A 4 0.372 5.799 5.312 1.00 0.00 C ATOM 55 C GLY A 4 -0.625 4.655 5.178 1.00 0.00 C ATOM 56 O GLY A 4 -1.250 4.265 6.167 1.00 0.00 O ATOM 0 H GLY A 4 1.953 6.051 3.958 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.466 6.063 6.365 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.025 6.674 4.798 1.00 0.00 H new ATOM 60 N CYS A 5 -0.771 4.111 3.947 1.00 0.00 N ATOM 61 CA CYS A 5 -1.710 3.003 3.655 1.00 0.00 C ATOM 62 C CYS A 5 -3.153 3.385 4.028 1.00 0.00 C ATOM 63 O CYS A 5 -3.537 3.355 5.204 1.00 0.00 O ATOM 64 CB CYS A 5 -1.286 1.701 4.368 1.00 0.00 C ATOM 65 SG CYS A 5 0.402 1.138 3.959 1.00 0.00 S ATOM 0 H CYS A 5 -0.244 4.426 3.132 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.675 2.821 2.581 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.356 1.851 5.445 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.992 0.912 4.110 1.00 0.00 H new ATOM 70 N LYS A 6 -3.937 3.762 3.007 1.00 0.00 N ATOM 71 CA LYS A 6 -5.336 4.175 3.194 1.00 0.00 C ATOM 72 C LYS A 6 -6.275 2.962 3.332 1.00 0.00 C ATOM 73 O LYS A 6 -6.646 2.586 4.448 1.00 0.00 O ATOM 74 CB LYS A 6 -5.763 5.091 2.030 1.00 0.00 C ATOM 75 CG LYS A 6 -6.838 6.105 2.400 1.00 0.00 C ATOM 76 CD LYS A 6 -7.213 6.977 1.211 1.00 0.00 C ATOM 77 CE LYS A 6 -8.288 7.994 1.573 1.00 0.00 C ATOM 78 NZ LYS A 6 -9.629 7.363 1.736 1.00 0.00 N ATOM 0 H LYS A 6 -3.623 3.789 2.037 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.412 4.733 4.127 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.887 5.624 1.661 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.128 4.473 1.210 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.723 5.583 2.763 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.482 6.734 3.216 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.327 7.498 0.848 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.568 6.347 0.396 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.011 8.499 2.499 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.340 8.757 0.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.328 8.092 1.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.907 6.903 0.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.589 6.653 2.495 1.00 0.00 H new ATOM 92 N ARG A 7 -6.645 2.367 2.198 1.00 0.00 N ATOM 93 CA ARG A 7 -7.524 1.191 2.168 1.00 0.00 C ATOM 94 C ARG A 7 -6.757 -0.001 1.595 1.00 0.00 C ATOM 95 O ARG A 7 -6.154 -0.767 2.351 1.00 0.00 O ATOM 96 CB ARG A 7 -8.846 1.475 1.393 1.00 0.00 C ATOM 97 CG ARG A 7 -8.702 2.364 0.157 1.00 0.00 C ATOM 98 CD ARG A 7 -10.049 2.633 -0.495 1.00 0.00 C ATOM 99 NE ARG A 7 -9.925 3.477 -1.688 1.00 0.00 N ATOM 100 CZ ARG A 7 -10.935 3.787 -2.513 1.00 0.00 C ATOM 101 NH1 ARG A 7 -12.167 3.329 -2.296 1.00 0.00 N ATOM 102 NH2 ARG A 7 -10.707 4.561 -3.566 1.00 0.00 N ATOM 0 H ARG A 7 -6.347 2.683 1.275 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.825 0.948 3.187 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.280 0.523 1.087 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.555 1.943 2.076 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.238 3.309 0.439 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.038 1.885 -0.562 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.515 1.686 -0.768 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.709 3.117 0.224 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.003 3.856 -1.906 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.355 2.732 -1.491 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.923 3.576 -2.935 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.768 4.916 -3.744 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.471 4.801 -4.198 1.00 0.00 H new ATOM 116 N CYS A 8 -6.781 -0.152 0.265 1.00 0.00 N ATOM 117 CA CYS A 8 -6.041 -1.214 -0.428 1.00 0.00 C ATOM 118 C CYS A 8 -5.991 -0.973 -1.923 1.00 0.00 C ATOM 119 O CYS A 8 -7.020 -0.934 -2.605 1.00 0.00 O ATOM 120 CB CYS A 8 -6.565 -2.619 -0.113 1.00 0.00 C ATOM 121 SG CYS A 8 -5.678 -3.409 1.273 1.00 0.00 S ATOM 0 H CYS A 8 -7.312 0.456 -0.359 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.023 -1.171 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.627 -2.561 0.127 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.473 -3.244 -1.001 1.00 0.00 H new ATOM 126 N CYS A 9 -4.761 -0.809 -2.408 1.00 0.00 N ATOM 127 CA CYS A 9 -4.493 -0.549 -3.813 1.00 0.00 C ATOM 128 C CYS A 9 -3.711 -1.688 -4.454 1.00 0.00 C ATOM 129 O CYS A 9 -4.126 -2.239 -5.477 1.00 0.00 O ATOM 130 CB CYS A 9 -3.728 0.773 -3.946 1.00 0.00 C ATOM 131 SG CYS A 9 -4.823 2.222 -4.144 1.00 0.00 S ATOM 0 H CYS A 9 -3.921 -0.854 -1.831 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.444 -0.475 -4.340 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.105 0.915 -3.063 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.058 0.713 -4.803 1.00 0.00 H new ATOM 136 N TYR A 10 -2.580 -2.029 -3.835 1.00 0.00 N ATOM 137 CA TYR A 10 -1.689 -3.089 -4.323 1.00 0.00 C ATOM 138 C TYR A 10 -0.794 -3.617 -3.197 1.00 0.00 C ATOM 139 O TYR A 10 -0.826 -3.102 -2.076 1.00 0.00 O ATOM 140 CB TYR A 10 -0.818 -2.545 -5.465 1.00 0.00 C ATOM 141 CG TYR A 10 -1.185 -3.084 -6.830 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.072 -2.402 -7.651 1.00 0.00 C ATOM 143 CD2 TYR A 10 -0.642 -4.275 -7.296 1.00 0.00 C ATOM 144 CE1 TYR A 10 -2.409 -2.889 -8.900 1.00 0.00 C ATOM 145 CE2 TYR A 10 -0.973 -4.770 -8.543 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.857 -4.074 -9.341 1.00 0.00 C ATOM 147 OH TYR A 10 -2.189 -4.564 -10.583 1.00 0.00 O ATOM 0 H TYR A 10 -2.253 -1.579 -2.980 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.302 -3.913 -4.688 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.897 -1.458 -5.482 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.225 -2.786 -5.259 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.507 -1.475 -7.308 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.050 -4.823 -6.674 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.100 -2.345 -9.527 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.542 -5.697 -8.891 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.713 -5.406 -10.740 1.00 0.00 H new ATOM 157 N LEU A 11 -0.009 -4.662 -3.500 1.00 0.00 N ATOM 158 CA LEU A 11 0.908 -5.247 -2.528 1.00 0.00 C ATOM 159 C LEU A 11 2.331 -5.210 -3.068 1.00 0.00 C ATOM 160 O LEU A 11 2.649 -5.878 -4.060 1.00 0.00 O ATOM 161 CB LEU A 11 0.478 -6.682 -2.199 1.00 0.00 C ATOM 162 CG LEU A 11 -0.994 -6.834 -1.805 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.477 -8.239 -2.104 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.204 -6.487 -0.336 1.00 0.00 C ATOM 0 H LEU A 11 0.004 -5.115 -4.414 1.00 0.00 H new ATOM 0 HA LEU A 11 0.879 -4.664 -1.607 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.675 -7.314 -3.065 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.099 -7.055 -1.384 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.582 -6.134 -2.399 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.525 -8.332 -1.819 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.372 -8.441 -3.170 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.882 -8.956 -1.539 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.258 -6.603 -0.082 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.605 -7.154 0.285 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.899 -5.456 -0.159 1.00 0.00 H new ATOM 176 N ASP A 12 3.179 -4.411 -2.413 1.00 0.00 N ATOM 177 CA ASP A 12 4.574 -4.251 -2.837 1.00 0.00 C ATOM 178 C ASP A 12 5.505 -5.323 -2.233 1.00 0.00 C ATOM 179 O ASP A 12 5.961 -6.214 -2.954 1.00 0.00 O ATOM 180 CB ASP A 12 5.061 -2.835 -2.495 1.00 0.00 C ATOM 181 CG ASP A 12 6.169 -2.355 -3.418 1.00 0.00 C ATOM 182 OD1 ASP A 12 5.849 -1.750 -4.463 1.00 0.00 O ATOM 183 OD2 ASP A 12 7.352 -2.583 -3.094 1.00 0.00 O ATOM 0 H ASP A 12 2.925 -3.866 -1.589 1.00 0.00 H new ATOM 0 HA ASP A 12 4.611 -4.392 -3.917 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.221 -2.143 -2.553 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.419 -2.817 -1.465 1.00 0.00 H new ATOM 188 N GLU A 13 5.781 -5.235 -0.922 1.00 0.00 N ATOM 189 CA GLU A 13 6.672 -6.183 -0.255 1.00 0.00 C ATOM 190 C GLU A 13 5.968 -6.928 0.877 1.00 0.00 C ATOM 191 O GLU A 13 5.779 -8.146 0.806 1.00 0.00 O ATOM 192 CB GLU A 13 7.917 -5.450 0.262 1.00 0.00 C ATOM 193 CG GLU A 13 9.199 -6.236 0.073 1.00 0.00 C ATOM 194 CD GLU A 13 10.410 -5.529 0.648 1.00 0.00 C ATOM 195 OE1 GLU A 13 10.718 -5.750 1.839 1.00 0.00 O ATOM 196 OE2 GLU A 13 11.052 -4.754 -0.091 1.00 0.00 O ATOM 0 H GLU A 13 5.398 -4.516 -0.308 1.00 0.00 H new ATOM 0 HA GLU A 13 6.976 -6.933 -0.985 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.007 -4.493 -0.253 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.787 -5.231 1.322 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.095 -7.212 0.547 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.358 -6.413 -0.991 1.00 0.00 H new ATOM 203 N TYR A 14 5.586 -6.182 1.914 1.00 0.00 N ATOM 204 CA TYR A 14 4.900 -6.741 3.085 1.00 0.00 C ATOM 205 C TYR A 14 3.385 -6.764 2.887 1.00 0.00 C ATOM 206 O TYR A 14 2.681 -7.550 3.528 1.00 0.00 O ATOM 207 CB TYR A 14 5.246 -5.938 4.343 1.00 0.00 C ATOM 208 CG TYR A 14 6.683 -6.096 4.794 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.675 -5.244 4.326 1.00 0.00 C ATOM 210 CD2 TYR A 14 7.044 -7.097 5.687 1.00 0.00 C ATOM 211 CE1 TYR A 14 8.988 -5.386 4.736 1.00 0.00 C ATOM 212 CE2 TYR A 14 8.354 -7.244 6.102 1.00 0.00 C ATOM 213 CZ TYR A 14 9.322 -6.387 5.623 1.00 0.00 C ATOM 214 OH TYR A 14 10.627 -6.531 6.034 1.00 0.00 O ATOM 0 H TYR A 14 5.742 -5.175 1.968 1.00 0.00 H new ATOM 0 HA TYR A 14 5.244 -7.768 3.208 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.048 -4.883 4.155 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.585 -6.247 5.153 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.417 -4.458 3.631 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.289 -7.771 6.063 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.748 -4.716 4.363 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.618 -8.026 6.798 1.00 0.00 H new ATOM 0 HH TYR A 14 10.692 -7.283 6.660 1.00 0.00 H new ATOM 224 N GLY A 15 2.905 -5.896 1.996 1.00 0.00 N ATOM 225 CA GLY A 15 1.484 -5.813 1.702 1.00 0.00 C ATOM 226 C GLY A 15 0.893 -4.446 1.988 1.00 0.00 C ATOM 227 O GLY A 15 -0.314 -4.329 2.217 1.00 0.00 O ATOM 0 H GLY A 15 3.484 -5.243 1.468 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.322 -6.059 0.653 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.954 -6.561 2.291 1.00 0.00 H new ATOM 231 N CYS A 16 1.745 -3.416 1.973 1.00 0.00 N ATOM 232 CA CYS A 16 1.308 -2.046 2.220 1.00 0.00 C ATOM 233 C CYS A 16 1.843 -1.111 1.144 1.00 0.00 C ATOM 234 O CYS A 16 3.044 -1.096 0.862 1.00 0.00 O ATOM 235 CB CYS A 16 1.762 -1.569 3.604 1.00 0.00 C ATOM 236 SG CYS A 16 0.440 -0.792 4.594 1.00 0.00 S ATOM 0 H CYS A 16 2.744 -3.510 1.791 1.00 0.00 H new ATOM 0 HA CYS A 16 0.219 -2.030 2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.163 -2.419 4.156 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.577 -0.855 3.482 1.00 0.00 H new ATOM 241 N ILE A 17 0.932 -0.346 0.546 1.00 0.00 N ATOM 242 CA ILE A 17 1.272 0.618 -0.496 1.00 0.00 C ATOM 243 C ILE A 17 0.467 1.929 -0.289 1.00 0.00 C ATOM 244 O ILE A 17 0.120 2.273 0.846 1.00 0.00 O ATOM 245 CB ILE A 17 1.063 -0.019 -1.924 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.859 0.770 -2.993 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.426 -0.139 -2.295 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.814 0.168 -4.388 1.00 0.00 C ATOM 0 H ILE A 17 -0.062 -0.378 0.771 1.00 0.00 H new ATOM 0 HA ILE A 17 2.328 0.880 -0.427 1.00 0.00 H new ATOM 0 HB ILE A 17 1.454 -1.036 -1.892 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.471 1.788 -3.038 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.899 0.839 -2.675 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.519 -0.583 -3.286 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.933 -0.771 -1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.882 0.851 -2.296 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.398 0.786 -5.070 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.231 -0.839 -4.363 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.781 0.124 -4.732 1.00 0.00 H new ATOM 260 N ARG A 18 0.183 2.645 -1.388 1.00 0.00 N ATOM 261 CA ARG A 18 -0.567 3.908 -1.387 1.00 0.00 C ATOM 262 C ARG A 18 -1.953 3.784 -0.727 1.00 0.00 C ATOM 263 O ARG A 18 -2.580 4.797 -0.402 1.00 0.00 O ATOM 264 CB ARG A 18 -0.730 4.360 -2.846 1.00 0.00 C ATOM 265 CG ARG A 18 -1.066 5.841 -3.023 1.00 0.00 C ATOM 266 CD ARG A 18 -1.672 6.119 -4.394 1.00 0.00 C ATOM 267 NE ARG A 18 -2.993 5.493 -4.558 1.00 0.00 N ATOM 268 CZ ARG A 18 -3.969 5.965 -5.347 1.00 0.00 C ATOM 269 NH1 ARG A 18 -3.800 7.075 -6.064 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.124 5.317 -5.419 1.00 0.00 N ATOM 0 H ARG A 18 0.475 2.355 -2.321 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.009 4.636 -0.799 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.193 4.144 -3.384 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.516 3.765 -3.311 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.765 6.152 -2.246 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.162 6.437 -2.896 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.762 7.196 -4.537 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.999 5.750 -5.168 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.180 4.638 -4.034 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.916 7.582 -6.019 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.555 7.418 -6.658 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.266 4.465 -4.876 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.871 5.671 -6.017 1.00 0.00 H new ATOM 284 N CYS A 19 -2.418 2.541 -0.536 1.00 0.00 N ATOM 285 CA CYS A 19 -3.730 2.277 0.049 1.00 0.00 C ATOM 286 C CYS A 19 -3.702 1.043 0.949 1.00 0.00 C ATOM 287 O CYS A 19 -4.092 1.111 2.117 1.00 0.00 O ATOM 288 CB CYS A 19 -4.773 2.100 -1.067 1.00 0.00 C ATOM 289 SG CYS A 19 -4.610 3.305 -2.433 1.00 0.00 S ATOM 0 H CYS A 19 -1.896 1.700 -0.782 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.004 3.132 0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.688 1.092 -1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.770 2.187 -0.636 1.00 0.00 H new ATOM 294 N CYS A 20 -3.212 -0.073 0.395 1.00 0.00 N ATOM 295 CA CYS A 20 -3.135 -1.359 1.110 1.00 0.00 C ATOM 296 C CYS A 20 -1.999 -1.376 2.138 1.00 0.00 C ATOM 297 O CYS A 20 -1.921 -2.349 2.920 1.00 0.00 O ATOM 298 CB CYS A 20 -2.957 -2.502 0.102 1.00 0.00 C ATOM 299 SG CYS A 20 -3.904 -4.026 0.476 1.00 0.00 S ATOM 300 OXT CYS A 20 -1.209 -0.413 2.160 1.00 0.00 O ATOM 0 H CYS A 20 -2.857 -0.113 -0.561 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.068 -1.494 1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.250 -2.144 -0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.898 -2.755 0.047 1.00 0.00 H new