USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 142 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 NoAdj-H: A 1 ARG H2 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ARG H3 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 10.679 -0.831 1.724 1.00 0.00 N ATOM 2 CA ARG A 1 11.695 0.091 2.263 1.00 0.00 C ATOM 3 C ARG A 1 12.363 0.912 1.157 1.00 0.00 C ATOM 4 O ARG A 1 13.588 1.061 1.116 1.00 0.00 O ATOM 5 CB ARG A 1 12.748 -0.646 3.114 1.00 0.00 C ATOM 6 CG ARG A 1 13.566 -1.693 2.370 1.00 0.00 C ATOM 7 CD ARG A 1 14.788 -2.111 3.172 1.00 0.00 C ATOM 8 NE ARG A 1 15.688 -0.981 3.416 1.00 0.00 N ATOM 9 CZ ARG A 1 16.836 -1.069 4.092 1.00 0.00 C ATOM 10 NH1 ARG A 1 17.231 -2.238 4.592 1.00 0.00 N ATOM 11 NH2 ARG A 1 17.588 0.014 4.267 1.00 0.00 N ATOM 0 H1 ARG A 1 10.250 -1.369 2.504 1.00 0.00 H new ATOM 0 HA ARG A 1 11.169 0.785 2.919 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.430 0.091 3.537 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.242 -1.130 3.950 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.945 -2.566 2.167 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.880 -1.294 1.405 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.471 -2.536 4.124 1.00 0.00 H new ATOM 0 HD3 ARG A 1 15.324 -2.894 2.637 1.00 0.00 H new ATOM 0 HE ARG A 1 15.421 -0.069 3.046 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.656 -3.070 4.459 1.00 0.00 H new ATOM 0 HH12 ARG A 1 18.109 -2.302 5.108 1.00 0.00 H new ATOM 0 HH21 ARG A 1 17.287 0.911 3.885 1.00 0.00 H new ATOM 0 HH22 ARG A 1 18.465 -0.052 4.783 1.00 0.00 H new ATOM 25 N ARG A 2 11.533 1.443 0.272 1.00 0.00 N ATOM 26 CA ARG A 2 11.985 2.256 -0.848 1.00 0.00 C ATOM 27 C ARG A 2 10.773 2.898 -1.497 1.00 0.00 C ATOM 28 O ARG A 2 10.694 4.114 -1.646 1.00 0.00 O ATOM 29 CB ARG A 2 12.727 1.395 -1.877 1.00 0.00 C ATOM 30 CG ARG A 2 13.313 2.187 -3.035 1.00 0.00 C ATOM 31 CD ARG A 2 13.839 1.268 -4.130 1.00 0.00 C ATOM 32 NE ARG A 2 14.862 0.336 -3.640 1.00 0.00 N ATOM 33 CZ ARG A 2 16.100 0.690 -3.281 1.00 0.00 C ATOM 34 NH1 ARG A 2 16.496 1.956 -3.389 1.00 0.00 N ATOM 35 NH2 ARG A 2 16.946 -0.229 -2.825 1.00 0.00 N ATOM 0 H ARG A 2 10.521 1.322 0.310 1.00 0.00 H new ATOM 0 HA ARG A 2 12.672 3.021 -0.486 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.531 0.857 -1.374 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.041 0.646 -2.272 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.551 2.848 -3.448 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.121 2.821 -2.671 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.010 0.702 -4.554 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.258 1.871 -4.936 1.00 0.00 H new ATOM 0 HE ARG A 2 14.611 -0.650 -3.569 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.854 2.663 -3.747 1.00 0.00 H new ATOM 0 HH12 ARG A 2 17.442 2.220 -3.113 1.00 0.00 H new ATOM 0 HH21 ARG A 2 16.650 -1.202 -2.750 1.00 0.00 H new ATOM 0 HH22 ARG A 2 17.891 0.039 -2.551 1.00 0.00 H new ATOM 49 N ILE A 3 9.814 2.055 -1.847 1.00 0.00 N ATOM 50 CA ILE A 3 8.570 2.500 -2.446 1.00 0.00 C ATOM 51 C ILE A 3 7.419 1.905 -1.654 1.00 0.00 C ATOM 52 O ILE A 3 7.359 0.688 -1.453 1.00 0.00 O ATOM 53 CB ILE A 3 8.444 2.065 -3.926 1.00 0.00 C ATOM 54 CG1 ILE A 3 9.626 2.589 -4.756 1.00 0.00 C ATOM 55 CG2 ILE A 3 7.123 2.543 -4.518 1.00 0.00 C ATOM 56 CD1 ILE A 3 9.705 4.102 -4.829 1.00 0.00 C ATOM 0 H ILE A 3 9.878 1.045 -1.723 1.00 0.00 H new ATOM 0 HA ILE A 3 8.550 3.590 -2.422 1.00 0.00 H new ATOM 0 HB ILE A 3 8.462 0.976 -3.958 1.00 0.00 H new ATOM 0 HG12 ILE A 3 10.554 2.207 -4.330 1.00 0.00 H new ATOM 0 HG13 ILE A 3 9.552 2.190 -5.768 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.055 2.227 -5.559 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.295 2.114 -3.954 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.073 3.631 -4.466 1.00 0.00 H new ATOM 0 HD11 ILE A 3 10.565 4.393 -5.432 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.795 4.492 -5.284 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.812 4.510 -3.824 1.00 0.00 H new ATOM 68 N CYS A 4 6.528 2.756 -1.188 1.00 0.00 N ATOM 69 CA CYS A 4 5.394 2.307 -0.400 1.00 0.00 C ATOM 70 C CYS A 4 4.098 2.462 -1.193 1.00 0.00 C ATOM 71 O CYS A 4 3.889 3.471 -1.866 1.00 0.00 O ATOM 72 CB CYS A 4 5.287 3.110 0.904 1.00 0.00 C ATOM 73 SG CYS A 4 6.792 3.135 1.945 1.00 0.00 S ATOM 0 H CYS A 4 6.566 3.764 -1.340 1.00 0.00 H new ATOM 0 HA CYS A 4 5.549 1.255 -0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.022 4.138 0.656 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.466 2.703 1.494 1.00 0.00 H new ATOM 78 N ARG A 5 3.225 1.471 -1.097 1.00 0.00 N ATOM 79 CA ARG A 5 1.947 1.505 -1.782 1.00 0.00 C ATOM 80 C ARG A 5 0.858 1.015 -0.836 1.00 0.00 C ATOM 81 O ARG A 5 0.822 -0.162 -0.473 1.00 0.00 O ATOM 82 CB ARG A 5 1.987 0.640 -3.045 1.00 0.00 C ATOM 83 CG ARG A 5 0.730 0.743 -3.895 1.00 0.00 C ATOM 84 CD ARG A 5 0.490 2.171 -4.363 1.00 0.00 C ATOM 85 NE ARG A 5 -0.727 2.289 -5.167 1.00 0.00 N ATOM 86 CZ ARG A 5 -1.186 3.440 -5.662 1.00 0.00 C ATOM 87 NH1 ARG A 5 -0.535 4.577 -5.426 1.00 0.00 N ATOM 88 NH2 ARG A 5 -2.298 3.454 -6.392 1.00 0.00 N ATOM 0 H ARG A 5 3.383 0.627 -0.546 1.00 0.00 H new ATOM 0 HA ARG A 5 1.730 2.530 -2.084 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.847 0.931 -3.647 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.137 -0.401 -2.758 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.819 0.086 -4.760 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.129 0.398 -3.320 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.417 2.829 -3.497 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.345 2.509 -4.948 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.257 1.439 -5.361 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.317 4.570 -4.865 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.888 5.455 -5.806 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.800 2.585 -6.573 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.649 4.334 -6.770 1.00 0.00 H new ATOM 102 N CYS A 6 -0.015 1.919 -0.423 1.00 0.00 N ATOM 103 CA CYS A 6 -1.083 1.569 0.496 1.00 0.00 C ATOM 104 C CYS A 6 -2.389 2.230 0.075 1.00 0.00 C ATOM 105 O CYS A 6 -2.424 3.421 -0.231 1.00 0.00 O ATOM 106 CB CYS A 6 -0.701 1.980 1.921 1.00 0.00 C ATOM 107 SG CYS A 6 0.888 1.275 2.479 1.00 0.00 S ATOM 0 H CYS A 6 -0.005 2.898 -0.709 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.229 0.489 0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.646 3.067 1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.489 1.666 2.605 1.00 0.00 H new ATOM 112 N ILE A 7 -3.453 1.438 0.056 1.00 0.00 N ATOM 113 CA ILE A 7 -4.781 1.906 -0.327 1.00 0.00 C ATOM 114 C ILE A 7 -5.799 1.382 0.680 1.00 0.00 C ATOM 115 O ILE A 7 -5.635 0.286 1.211 1.00 0.00 O ATOM 116 CB ILE A 7 -5.171 1.417 -1.750 1.00 0.00 C ATOM 117 CG1 ILE A 7 -4.150 1.887 -2.797 1.00 0.00 C ATOM 118 CG2 ILE A 7 -6.569 1.894 -2.129 1.00 0.00 C ATOM 119 CD1 ILE A 7 -4.105 3.390 -2.985 1.00 0.00 C ATOM 0 H ILE A 7 -3.421 0.450 0.306 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.772 2.996 -0.335 1.00 0.00 H new ATOM 0 HB ILE A 7 -5.170 0.327 -1.733 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.159 1.538 -2.505 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.384 1.419 -3.753 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.816 1.538 -3.129 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.293 1.502 -1.415 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.598 2.984 -2.114 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.360 3.640 -3.740 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.083 3.746 -3.309 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.840 3.867 -2.042 1.00 0.00 H new ATOM 131 N CYS A 8 -6.835 2.160 0.949 1.00 0.00 N ATOM 132 CA CYS A 8 -7.865 1.764 1.899 1.00 0.00 C ATOM 133 C CYS A 8 -9.149 2.527 1.602 1.00 0.00 C ATOM 134 O CYS A 8 -9.102 3.694 1.213 1.00 0.00 O ATOM 135 CB CYS A 8 -7.391 2.038 3.331 1.00 0.00 C ATOM 136 SG CYS A 8 -8.486 1.410 4.650 1.00 0.00 S ATOM 0 H CYS A 8 -6.986 3.074 0.521 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.060 0.696 1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.403 1.595 3.460 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.277 3.114 3.458 1.00 0.00 H new ATOM 141 N GLY A 9 -10.287 1.866 1.761 1.00 0.00 N ATOM 142 CA GLY A 9 -11.550 2.514 1.482 1.00 0.00 C ATOM 143 C GLY A 9 -12.745 1.784 2.062 1.00 0.00 C ATOM 144 O GLY A 9 -12.733 1.376 3.221 1.00 0.00 O ATOM 0 H GLY A 9 -10.357 0.899 2.076 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.525 3.528 1.881 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.675 2.599 0.403 1.00 0.00 H new ATOM 148 N ARG A 10 -13.788 1.646 1.249 1.00 0.00 N ATOM 149 CA ARG A 10 -15.030 0.999 1.654 1.00 0.00 C ATOM 150 C ARG A 10 -14.909 -0.524 1.756 1.00 0.00 C ATOM 151 O ARG A 10 -15.751 -1.257 1.236 1.00 0.00 O ATOM 152 CB ARG A 10 -16.160 1.371 0.686 1.00 0.00 C ATOM 153 CG ARG A 10 -15.881 1.005 -0.766 1.00 0.00 C ATOM 154 CD ARG A 10 -17.127 1.158 -1.630 1.00 0.00 C ATOM 155 NE ARG A 10 -18.227 0.299 -1.176 1.00 0.00 N ATOM 156 CZ ARG A 10 -18.233 -1.036 -1.261 1.00 0.00 C ATOM 157 NH1 ARG A 10 -17.224 -1.679 -1.843 1.00 0.00 N ATOM 158 NH2 ARG A 10 -19.261 -1.728 -0.778 1.00 0.00 N ATOM 0 H ARG A 10 -13.795 1.982 0.286 1.00 0.00 H new ATOM 0 HA ARG A 10 -15.261 1.365 2.654 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -17.076 0.874 1.005 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -16.341 2.444 0.751 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.086 1.641 -1.156 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.523 -0.023 -0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -17.451 2.199 -1.615 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.882 0.915 -2.664 1.00 0.00 H new ATOM 0 HE ARG A 10 -19.044 0.752 -0.767 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.439 -1.154 -2.228 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.236 -2.697 -1.904 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -20.044 -1.241 -0.343 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.266 -2.746 -0.843 1.00 0.00 H new ATOM 172 N GLY A 11 -13.882 -0.996 2.438 1.00 0.00 N ATOM 173 CA GLY A 11 -13.709 -2.426 2.606 1.00 0.00 C ATOM 174 C GLY A 11 -12.355 -2.922 2.151 1.00 0.00 C ATOM 175 O GLY A 11 -11.749 -3.769 2.803 1.00 0.00 O ATOM 0 H GLY A 11 -13.165 -0.420 2.879 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.847 -2.681 3.657 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -14.486 -2.947 2.047 1.00 0.00 H new ATOM 179 N ILE A 12 -11.877 -2.402 1.034 1.00 0.00 N ATOM 180 CA ILE A 12 -10.586 -2.815 0.512 1.00 0.00 C ATOM 181 C ILE A 12 -9.493 -1.948 1.102 1.00 0.00 C ATOM 182 O ILE A 12 -9.507 -0.728 0.949 1.00 0.00 O ATOM 183 CB ILE A 12 -10.523 -2.708 -1.022 1.00 0.00 C ATOM 184 CG1 ILE A 12 -11.775 -3.321 -1.657 1.00 0.00 C ATOM 185 CG2 ILE A 12 -9.266 -3.392 -1.545 1.00 0.00 C ATOM 186 CD1 ILE A 12 -11.865 -3.110 -3.154 1.00 0.00 C ATOM 0 H ILE A 12 -12.359 -1.698 0.475 1.00 0.00 H new ATOM 0 HA ILE A 12 -10.444 -3.859 0.791 1.00 0.00 H new ATOM 0 HB ILE A 12 -10.485 -1.654 -1.296 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -11.791 -4.391 -1.448 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -12.658 -2.891 -1.185 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -9.232 -3.310 -2.631 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.386 -2.912 -1.117 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.279 -4.444 -1.261 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -12.777 -3.571 -3.532 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.882 -2.042 -3.371 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -11.001 -3.565 -3.638 1.00 0.00 H new ATOM 198 N CYS A 13 -8.555 -2.587 1.773 1.00 0.00 N ATOM 199 CA CYS A 13 -7.447 -1.889 2.402 1.00 0.00 C ATOM 200 C CYS A 13 -6.212 -2.779 2.442 1.00 0.00 C ATOM 201 O CYS A 13 -6.262 -3.915 2.908 1.00 0.00 O ATOM 202 CB CYS A 13 -7.824 -1.449 3.823 1.00 0.00 C ATOM 203 SG CYS A 13 -9.253 -0.315 3.902 1.00 0.00 S ATOM 0 H CYS A 13 -8.537 -3.599 1.898 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.222 -1.002 1.810 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.044 -2.335 4.419 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.963 -0.963 4.281 1.00 0.00 H new ATOM 208 N ARG A 14 -5.107 -2.250 1.941 1.00 0.00 N ATOM 209 CA ARG A 14 -3.847 -2.972 1.905 1.00 0.00 C ATOM 210 C ARG A 14 -2.687 -1.986 1.963 1.00 0.00 C ATOM 211 O ARG A 14 -2.714 -0.955 1.294 1.00 0.00 O ATOM 212 CB ARG A 14 -3.752 -3.825 0.634 1.00 0.00 C ATOM 213 CG ARG A 14 -2.466 -4.629 0.529 1.00 0.00 C ATOM 214 CD ARG A 14 -2.422 -5.452 -0.749 1.00 0.00 C ATOM 215 NE ARG A 14 -1.178 -6.217 -0.866 1.00 0.00 N ATOM 216 CZ ARG A 14 -0.891 -7.028 -1.886 1.00 0.00 C ATOM 217 NH1 ARG A 14 -1.762 -7.189 -2.879 1.00 0.00 N ATOM 218 NH2 ARG A 14 0.269 -7.679 -1.911 1.00 0.00 N ATOM 0 H ARG A 14 -5.059 -1.310 1.549 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.797 -3.635 2.769 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.600 -4.509 0.602 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.834 -3.174 -0.236 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.611 -3.954 0.557 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.378 -5.290 1.391 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.271 -6.135 -0.770 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.524 -4.791 -1.610 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.488 -6.124 -0.121 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.652 -6.692 -2.862 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.539 -7.810 -3.657 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.938 -7.558 -1.151 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.489 -8.299 -2.690 1.00 0.00 H new ATOM 232 N CYS A 15 -1.676 -2.304 2.755 1.00 0.00 N ATOM 233 CA CYS A 15 -0.517 -1.449 2.890 1.00 0.00 C ATOM 234 C CYS A 15 0.748 -2.282 2.711 1.00 0.00 C ATOM 235 O CYS A 15 0.947 -3.274 3.410 1.00 0.00 O ATOM 236 CB CYS A 15 -0.533 -0.758 4.258 1.00 0.00 C ATOM 237 SG CYS A 15 0.548 0.706 4.397 1.00 0.00 S ATOM 0 H CYS A 15 -1.639 -3.155 3.316 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.537 -0.676 2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.556 -0.458 4.484 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.238 -1.482 5.017 1.00 0.00 H new ATOM 242 N ILE A 16 1.578 -1.889 1.751 1.00 0.00 N ATOM 243 CA ILE A 16 2.807 -2.591 1.439 1.00 0.00 C ATOM 244 C ILE A 16 3.911 -1.593 1.085 1.00 0.00 C ATOM 245 O ILE A 16 3.662 -0.574 0.455 1.00 0.00 O ATOM 246 CB ILE A 16 2.603 -3.572 0.246 1.00 0.00 C ATOM 247 CG1 ILE A 16 1.631 -4.701 0.616 1.00 0.00 C ATOM 248 CG2 ILE A 16 3.929 -4.157 -0.230 1.00 0.00 C ATOM 249 CD1 ILE A 16 2.160 -5.649 1.673 1.00 0.00 C ATOM 0 H ILE A 16 1.412 -1.069 1.167 1.00 0.00 H new ATOM 0 HA ILE A 16 3.097 -3.163 2.321 1.00 0.00 H new ATOM 0 HB ILE A 16 2.171 -2.996 -0.572 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.699 -4.262 0.971 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.394 -5.271 -0.282 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.749 -4.837 -1.063 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.586 -3.351 -0.555 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.401 -4.702 0.588 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.415 -6.417 1.878 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.076 -6.119 1.315 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.370 -5.094 2.587 1.00 0.00 H new ATOM 261 N CYS A 17 5.134 -1.917 1.483 1.00 0.00 N ATOM 262 CA CYS A 17 6.275 -1.076 1.192 1.00 0.00 C ATOM 263 C CYS A 17 7.563 -1.869 1.293 1.00 0.00 C ATOM 264 O CYS A 17 7.782 -2.609 2.251 1.00 0.00 O ATOM 265 CB CYS A 17 6.334 0.129 2.133 1.00 0.00 C ATOM 266 SG CYS A 17 7.651 1.312 1.701 1.00 0.00 S ATOM 0 H CYS A 17 5.356 -2.761 2.010 1.00 0.00 H new ATOM 0 HA CYS A 17 6.160 -0.710 0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.373 0.643 2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.490 -0.222 3.153 1.00 0.00 H new ATOM 271 N GLY A 18 8.403 -1.715 0.283 1.00 0.00 N ATOM 272 CA GLY A 18 9.668 -2.428 0.244 1.00 0.00 C ATOM 273 C GLY A 18 10.842 -1.556 0.621 1.00 0.00 C ATOM 274 O GLY A 18 11.855 -1.541 -0.078 1.00 0.00 O ATOM 0 H GLY A 18 8.233 -1.106 -0.517 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.621 -3.280 0.922 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.824 -2.827 -0.758 1.00 0.00 H new TER 278 GLY A 18