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= 1.32 (180deg=-0.091) 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 7.273 1.779 -2.198 1.00 0.00 N ATOM 2 CA TYR A 1 5.793 1.849 -2.038 1.00 0.00 C ATOM 3 C TYR A 1 5.388 3.114 -1.260 1.00 0.00 C ATOM 4 O TYR A 1 5.666 4.227 -1.715 1.00 0.00 O ATOM 5 CB TYR A 1 5.245 0.556 -1.368 1.00 0.00 C ATOM 6 CG TYR A 1 6.160 -0.066 -0.325 1.00 0.00 C ATOM 7 CD1 TYR A 1 6.011 0.227 1.026 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.171 -0.945 -0.696 1.00 0.00 C ATOM 9 CE1 TYR A 1 6.844 -0.336 1.975 1.00 0.00 C ATOM 10 CE2 TYR A 1 8.007 -1.513 0.248 1.00 0.00 C ATOM 11 CZ TYR A 1 7.839 -1.204 1.581 1.00 0.00 C ATOM 12 OH TYR A 1 8.668 -1.767 2.523 1.00 0.00 O ATOM 0 H1 TYR A 1 7.512 1.754 -3.210 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.709 2.615 -1.760 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.632 0.919 -1.736 1.00 0.00 H new ATOM 0 HA TYR A 1 5.342 1.916 -3.028 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.288 0.786 -0.899 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.050 -0.183 -2.145 1.00 0.00 H new ATOM 0 HD1 TYR A 1 5.232 0.906 1.339 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.306 -1.189 -1.739 1.00 0.00 H new ATOM 0 HE1 TYR A 1 6.715 -0.097 3.020 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.787 -2.195 -0.057 1.00 0.00 H new ATOM 0 HH TYR A 1 9.314 -2.356 2.080 1.00 0.00 H new ATOM 24 N GLU A 2 4.735 2.944 -0.097 1.00 0.00 N ATOM 25 CA GLU A 2 4.287 4.070 0.728 1.00 0.00 C ATOM 26 C GLU A 2 4.518 3.763 2.221 1.00 0.00 C ATOM 27 O GLU A 2 5.284 2.855 2.560 1.00 0.00 O ATOM 28 CB GLU A 2 2.796 4.357 0.441 1.00 0.00 C ATOM 29 CG GLU A 2 2.389 5.823 0.580 1.00 0.00 C ATOM 30 CD GLU A 2 2.816 6.674 -0.604 1.00 0.00 C ATOM 31 OE1 GLU A 2 3.938 7.220 -0.568 1.00 0.00 O ATOM 32 OE2 GLU A 2 2.027 6.794 -1.565 1.00 0.00 O ATOM 0 H GLU A 2 4.506 2.029 0.291 1.00 0.00 H new ATOM 0 HA GLU A 2 4.866 4.959 0.478 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.564 4.024 -0.571 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.188 3.759 1.120 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.307 5.884 0.693 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.828 6.231 1.490 1.00 0.00 H new ATOM 39 N THR A 3 3.855 4.527 3.100 1.00 0.00 N ATOM 40 CA THR A 3 3.981 4.355 4.550 1.00 0.00 C ATOM 41 C THR A 3 2.635 4.505 5.248 1.00 0.00 C ATOM 42 O THR A 3 2.355 3.816 6.233 1.00 0.00 O ATOM 43 CB THR A 3 4.960 5.377 5.157 1.00 0.00 C ATOM 44 OG1 THR A 3 4.804 6.653 4.518 1.00 0.00 O ATOM 45 CG2 THR A 3 6.403 4.906 5.011 1.00 0.00 C ATOM 0 H THR A 3 3.220 5.277 2.826 1.00 0.00 H new ATOM 0 HA THR A 3 4.364 3.347 4.707 1.00 0.00 H new ATOM 0 HB THR A 3 4.731 5.472 6.218 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.430 7.295 4.913 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.073 5.646 5.448 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.529 3.954 5.526 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.640 4.781 3.954 1.00 0.00 H new ATOM 53 N GLY A 4 1.815 5.412 4.718 1.00 0.00 N ATOM 54 CA GLY A 4 0.487 5.684 5.266 1.00 0.00 C ATOM 55 C GLY A 4 -0.504 4.543 5.077 1.00 0.00 C ATOM 56 O GLY A 4 -1.116 4.091 6.049 1.00 0.00 O ATOM 0 H GLY A 4 2.051 5.976 3.901 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.581 5.898 6.331 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.087 6.582 4.794 1.00 0.00 H new ATOM 60 N CYS A 5 -0.660 4.071 3.818 1.00 0.00 N ATOM 61 CA CYS A 5 -1.590 2.973 3.468 1.00 0.00 C ATOM 62 C CYS A 5 -3.031 3.298 3.896 1.00 0.00 C ATOM 63 O CYS A 5 -3.396 3.159 5.070 1.00 0.00 O ATOM 64 CB CYS A 5 -1.121 1.634 4.072 1.00 0.00 C ATOM 65 SG CYS A 5 0.540 1.121 3.523 1.00 0.00 S ATOM 0 H CYS A 5 -0.146 4.440 3.018 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.584 2.872 2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.125 1.715 5.159 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.837 0.856 3.808 1.00 0.00 H new ATOM 70 N LYS A 6 -3.831 3.753 2.923 1.00 0.00 N ATOM 71 CA LYS A 6 -5.232 4.129 3.156 1.00 0.00 C ATOM 72 C LYS A 6 -6.155 2.898 3.265 1.00 0.00 C ATOM 73 O LYS A 6 -6.453 2.441 4.372 1.00 0.00 O ATOM 74 CB LYS A 6 -5.700 5.089 2.045 1.00 0.00 C ATOM 75 CG LYS A 6 -6.774 6.075 2.486 1.00 0.00 C ATOM 76 CD LYS A 6 -7.191 6.992 1.347 1.00 0.00 C ATOM 77 CE LYS A 6 -8.261 7.984 1.782 1.00 0.00 C ATOM 78 NZ LYS A 6 -9.592 7.335 1.958 1.00 0.00 N ATOM 0 H LYS A 6 -3.527 3.871 1.956 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.293 4.641 4.116 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.840 5.647 1.676 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.082 4.502 1.210 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.643 5.528 2.851 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.401 6.673 3.318 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.320 7.535 0.980 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.566 6.393 0.517 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.960 8.453 2.719 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.341 8.778 1.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.289 8.048 2.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.893 6.910 1.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.524 6.594 2.685 1.00 0.00 H new ATOM 92 N ARG A 7 -6.593 2.379 2.117 1.00 0.00 N ATOM 93 CA ARG A 7 -7.475 1.212 2.065 1.00 0.00 C ATOM 94 C ARG A 7 -6.745 0.025 1.411 1.00 0.00 C ATOM 95 O ARG A 7 -5.938 -0.639 2.068 1.00 0.00 O ATOM 96 CB ARG A 7 -8.787 1.582 1.333 1.00 0.00 C ATOM 97 CG ARG A 7 -9.789 0.437 1.215 1.00 0.00 C ATOM 98 CD ARG A 7 -11.193 0.944 0.930 1.00 0.00 C ATOM 99 NE ARG A 7 -12.159 -0.154 0.808 1.00 0.00 N ATOM 100 CZ ARG A 7 -13.456 0.001 0.502 1.00 0.00 C ATOM 101 NH1 ARG A 7 -13.973 1.208 0.279 1.00 0.00 N ATOM 102 NH2 ARG A 7 -14.240 -1.066 0.419 1.00 0.00 N ATOM 0 H ARG A 7 -6.348 2.754 1.201 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.743 0.901 3.075 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.261 2.410 1.860 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.542 1.939 0.333 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.477 -0.238 0.418 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.792 -0.141 2.139 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.506 1.615 1.730 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -11.188 1.527 0.009 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.820 -1.103 0.967 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -13.380 2.036 0.340 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -14.962 1.305 0.048 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -13.856 -1.996 0.587 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -15.227 -0.957 0.187 1.00 0.00 H new ATOM 116 N CYS A 8 -7.046 -0.244 0.131 1.00 0.00 N ATOM 117 CA CYS A 8 -6.402 -1.325 -0.607 1.00 0.00 C ATOM 118 C CYS A 8 -6.158 -0.926 -2.055 1.00 0.00 C ATOM 119 O CYS A 8 -7.101 -0.733 -2.832 1.00 0.00 O ATOM 120 CB CYS A 8 -7.204 -2.627 -0.544 1.00 0.00 C ATOM 121 SG CYS A 8 -6.255 -4.078 -1.107 1.00 0.00 S ATOM 0 H CYS A 8 -7.735 0.278 -0.410 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.442 -1.507 -0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.537 -2.793 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.099 -2.525 -1.157 1.00 0.00 H new ATOM 126 N CYS A 9 -4.876 -0.791 -2.398 1.00 0.00 N ATOM 127 CA CYS A 9 -4.465 -0.403 -3.740 1.00 0.00 C ATOM 128 C CYS A 9 -3.583 -1.458 -4.384 1.00 0.00 C ATOM 129 O CYS A 9 -3.845 -1.895 -5.509 1.00 0.00 O ATOM 130 CB CYS A 9 -3.741 0.949 -3.699 1.00 0.00 C ATOM 131 SG CYS A 9 -4.877 2.375 -3.830 1.00 0.00 S ATOM 0 H CYS A 9 -4.100 -0.947 -1.754 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.363 -0.310 -4.351 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.178 1.025 -2.769 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.018 0.992 -4.514 1.00 0.00 H new ATOM 136 N TYR A 10 -2.539 -1.865 -3.658 1.00 0.00 N ATOM 137 CA TYR A 10 -1.577 -2.862 -4.144 1.00 0.00 C ATOM 138 C TYR A 10 -0.728 -3.426 -3.001 1.00 0.00 C ATOM 139 O TYR A 10 -0.823 -2.970 -1.858 1.00 0.00 O ATOM 140 CB TYR A 10 -0.663 -2.228 -5.203 1.00 0.00 C ATOM 141 CG TYR A 10 -0.770 -2.876 -6.560 1.00 0.00 C ATOM 142 CD1 TYR A 10 0.029 -3.959 -6.895 1.00 0.00 C ATOM 143 CD2 TYR A 10 -1.670 -2.404 -7.503 1.00 0.00 C ATOM 144 CE1 TYR A 10 -0.064 -4.556 -8.137 1.00 0.00 C ATOM 145 CE2 TYR A 10 -1.772 -2.995 -8.749 1.00 0.00 C ATOM 146 CZ TYR A 10 -0.967 -4.070 -9.060 1.00 0.00 C ATOM 147 OH TYR A 10 -1.063 -4.662 -10.299 1.00 0.00 O ATOM 0 H TYR A 10 -2.336 -1.516 -2.721 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.139 -3.685 -4.585 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.907 -1.170 -5.295 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.370 -2.288 -4.862 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.735 -4.342 -6.173 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.301 -1.562 -7.261 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.566 -5.398 -8.384 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.478 -2.617 -9.474 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.746 -4.201 -10.830 1.00 0.00 H new ATOM 157 N LEU A 11 0.084 -4.441 -3.324 1.00 0.00 N ATOM 158 CA LEU A 11 0.976 -5.071 -2.355 1.00 0.00 C ATOM 159 C LEU A 11 2.381 -5.157 -2.943 1.00 0.00 C ATOM 160 O LEU A 11 2.638 -5.952 -3.856 1.00 0.00 O ATOM 161 CB LEU A 11 0.448 -6.456 -1.965 1.00 0.00 C ATOM 162 CG LEU A 11 -0.993 -6.457 -1.451 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.939 -6.947 -2.532 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.119 -7.296 -0.191 1.00 0.00 C ATOM 0 H LEU A 11 0.138 -4.843 -4.260 1.00 0.00 H new ATOM 0 HA LEU A 11 1.015 -4.468 -1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.513 -7.114 -2.831 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.096 -6.876 -1.196 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.269 -5.434 -1.195 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.960 -6.942 -2.151 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.872 -6.290 -3.399 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.665 -7.961 -2.823 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.153 -7.281 0.154 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.824 -8.323 -0.407 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.471 -6.887 0.585 1.00 0.00 H new ATOM 176 N ASP A 12 3.283 -4.318 -2.422 1.00 0.00 N ATOM 177 CA ASP A 12 4.663 -4.261 -2.918 1.00 0.00 C ATOM 178 C ASP A 12 5.592 -5.277 -2.227 1.00 0.00 C ATOM 179 O ASP A 12 6.178 -6.127 -2.903 1.00 0.00 O ATOM 180 CB ASP A 12 5.204 -2.833 -2.767 1.00 0.00 C ATOM 181 CG ASP A 12 6.357 -2.530 -3.711 1.00 0.00 C ATOM 182 OD1 ASP A 12 7.521 -2.762 -3.320 1.00 0.00 O ATOM 183 OD2 ASP A 12 6.094 -2.063 -4.840 1.00 0.00 O ATOM 0 H ASP A 12 3.083 -3.671 -1.659 1.00 0.00 H new ATOM 0 HA ASP A 12 4.645 -4.538 -3.972 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.397 -2.124 -2.949 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.534 -2.683 -1.739 1.00 0.00 H new ATOM 188 N GLU A 13 5.720 -5.188 -0.897 1.00 0.00 N ATOM 189 CA GLU A 13 6.600 -6.084 -0.149 1.00 0.00 C ATOM 190 C GLU A 13 5.829 -6.893 0.893 1.00 0.00 C ATOM 191 O GLU A 13 5.549 -8.077 0.686 1.00 0.00 O ATOM 192 CB GLU A 13 7.733 -5.277 0.500 1.00 0.00 C ATOM 193 CG GLU A 13 9.075 -5.978 0.449 1.00 0.00 C ATOM 194 CD GLU A 13 10.172 -5.197 1.146 1.00 0.00 C ATOM 195 OE1 GLU A 13 10.368 -5.407 2.361 1.00 0.00 O ATOM 196 OE2 GLU A 13 10.833 -4.375 0.477 1.00 0.00 O ATOM 0 H GLU A 13 5.226 -4.506 -0.322 1.00 0.00 H new ATOM 0 HA GLU A 13 7.033 -6.801 -0.847 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.816 -4.313 -0.001 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.476 -5.075 1.540 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.984 -6.961 0.912 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.356 -6.140 -0.592 1.00 0.00 H new ATOM 203 N TYR A 14 5.493 -6.241 2.008 1.00 0.00 N ATOM 204 CA TYR A 14 4.749 -6.873 3.103 1.00 0.00 C ATOM 205 C TYR A 14 3.241 -6.756 2.886 1.00 0.00 C ATOM 206 O TYR A 14 2.464 -7.525 3.460 1.00 0.00 O ATOM 207 CB TYR A 14 5.131 -6.241 4.445 1.00 0.00 C ATOM 208 CG TYR A 14 6.547 -6.548 4.885 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.602 -5.720 4.523 1.00 0.00 C ATOM 210 CD2 TYR A 14 6.826 -7.666 5.662 1.00 0.00 C ATOM 211 CE1 TYR A 14 8.895 -5.997 4.923 1.00 0.00 C ATOM 212 CE2 TYR A 14 8.117 -7.949 6.067 1.00 0.00 C ATOM 213 CZ TYR A 14 9.148 -7.111 5.694 1.00 0.00 C ATOM 214 OH TYR A 14 10.435 -7.391 6.095 1.00 0.00 O ATOM 0 H TYR A 14 5.727 -5.263 2.178 1.00 0.00 H new ATOM 0 HA TYR A 14 5.014 -7.930 3.117 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.009 -5.160 4.375 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.439 -6.591 5.211 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.408 -4.846 3.919 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.021 -8.324 5.954 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.704 -5.343 4.633 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.318 -8.821 6.672 1.00 0.00 H new ATOM 0 HH TYR A 14 10.439 -8.210 6.633 1.00 0.00 H new ATOM 224 N GLY A 15 2.847 -5.789 2.054 1.00 0.00 N ATOM 225 CA GLY A 15 1.443 -5.571 1.753 1.00 0.00 C ATOM 226 C GLY A 15 0.960 -4.202 2.180 1.00 0.00 C ATOM 227 O GLY A 15 -0.177 -4.058 2.639 1.00 0.00 O ATOM 0 H GLY A 15 3.485 -5.149 1.581 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.283 -5.690 0.682 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.846 -6.334 2.252 1.00 0.00 H new ATOM 231 N CYS A 16 1.830 -3.197 2.027 1.00 0.00 N ATOM 232 CA CYS A 16 1.501 -1.824 2.394 1.00 0.00 C ATOM 233 C CYS A 16 2.000 -0.840 1.336 1.00 0.00 C ATOM 234 O CYS A 16 3.206 -0.719 1.100 1.00 0.00 O ATOM 235 CB CYS A 16 2.093 -1.475 3.767 1.00 0.00 C ATOM 236 SG CYS A 16 1.036 -0.391 4.783 1.00 0.00 S ATOM 0 H CYS A 16 2.770 -3.315 1.649 1.00 0.00 H new ATOM 0 HA CYS A 16 0.416 -1.743 2.451 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.280 -2.399 4.315 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.058 -0.990 3.621 1.00 0.00 H new ATOM 241 N ILE A 17 1.048 -0.159 0.698 1.00 0.00 N ATOM 242 CA ILE A 17 1.341 0.843 -0.330 1.00 0.00 C ATOM 243 C ILE A 17 0.414 2.076 -0.137 1.00 0.00 C ATOM 244 O ILE A 17 0.043 2.397 0.994 1.00 0.00 O ATOM 245 CB ILE A 17 1.218 0.210 -1.766 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.944 1.102 -2.808 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.250 -0.062 -2.150 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.841 0.624 -4.248 1.00 0.00 C ATOM 0 H ILE A 17 0.052 -0.285 0.878 1.00 0.00 H new ATOM 0 HA ILE A 17 2.370 1.188 -0.228 1.00 0.00 H new ATOM 0 HB ILE A 17 1.711 -0.762 -1.756 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.537 2.111 -2.746 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.998 1.166 -2.537 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.290 -0.499 -3.148 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.691 -0.754 -1.433 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.808 0.874 -2.141 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.379 1.312 -4.899 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.277 -0.372 -4.333 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.793 0.588 -4.545 1.00 0.00 H new ATOM 260 N ARG A 18 0.062 2.757 -1.244 1.00 0.00 N ATOM 261 CA ARG A 18 -0.813 3.940 -1.246 1.00 0.00 C ATOM 262 C ARG A 18 -2.136 3.695 -0.510 1.00 0.00 C ATOM 263 O ARG A 18 -2.791 4.638 -0.055 1.00 0.00 O ATOM 264 CB ARG A 18 -1.107 4.327 -2.698 1.00 0.00 C ATOM 265 CG ARG A 18 0.012 5.118 -3.363 1.00 0.00 C ATOM 266 CD ARG A 18 -0.210 5.255 -4.863 1.00 0.00 C ATOM 267 NE ARG A 18 -0.037 3.979 -5.573 1.00 0.00 N ATOM 268 CZ ARG A 18 0.259 3.863 -6.876 1.00 0.00 C ATOM 269 NH1 ARG A 18 0.423 4.939 -7.644 1.00 0.00 N ATOM 270 NH2 ARG A 18 0.392 2.657 -7.412 1.00 0.00 N ATOM 0 H ARG A 18 0.384 2.495 -2.176 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.295 4.741 -0.720 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.291 3.421 -3.275 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.023 4.916 -2.729 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.075 6.109 -2.912 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.966 4.623 -3.180 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.215 5.636 -5.046 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.488 5.989 -5.265 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.150 3.120 -5.035 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.324 5.872 -7.243 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.648 4.830 -8.633 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.269 1.826 -6.834 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.617 2.561 -8.402 1.00 0.00 H new ATOM 284 N CYS A 19 -2.507 2.413 -0.406 1.00 0.00 N ATOM 285 CA CYS A 19 -3.739 1.988 0.249 1.00 0.00 C ATOM 286 C CYS A 19 -3.514 0.656 0.979 1.00 0.00 C ATOM 287 O CYS A 19 -3.307 0.644 2.195 1.00 0.00 O ATOM 288 CB CYS A 19 -4.878 1.891 -0.779 1.00 0.00 C ATOM 289 SG CYS A 19 -4.900 3.258 -1.992 1.00 0.00 S ATOM 0 H CYS A 19 -1.954 1.641 -0.778 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.029 2.729 0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.792 0.945 -1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.831 1.872 -0.250 1.00 0.00 H new ATOM 294 N CYS A 20 -3.564 -0.460 0.232 1.00 0.00 N ATOM 295 CA CYS A 20 -3.336 -1.810 0.790 1.00 0.00 C ATOM 296 C CYS A 20 -1.933 -1.949 1.396 1.00 0.00 C ATOM 297 O CYS A 20 -1.832 -1.989 2.640 1.00 0.00 O ATOM 298 CB CYS A 20 -3.545 -2.904 -0.278 1.00 0.00 C ATOM 299 SG CYS A 20 -4.721 -4.210 0.225 1.00 0.00 S ATOM 300 OXT CYS A 20 -0.949 -2.012 0.625 1.00 0.00 O ATOM 0 H CYS A 20 -3.762 -0.456 -0.769 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.071 -1.944 1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.904 -2.439 -1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.583 -3.363 -0.508 1.00 0.00 H new