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 H1 : 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 10.515 -0.609 1.622 1.00 0.00 N ATOM 2 CA ARG A 1 11.468 0.312 2.237 1.00 0.00 C ATOM 3 C ARG A 1 11.662 1.522 1.333 1.00 0.00 C ATOM 4 O ARG A 1 11.542 2.664 1.772 1.00 0.00 O ATOM 5 CB ARG A 1 12.828 -0.360 2.491 1.00 0.00 C ATOM 6 CG ARG A 1 13.440 -0.003 3.840 1.00 0.00 C ATOM 7 CD ARG A 1 13.613 1.500 4.004 1.00 0.00 C ATOM 8 NE ARG A 1 14.692 2.031 3.167 1.00 0.00 N ATOM 9 CZ ARG A 1 14.833 3.325 2.869 1.00 0.00 C ATOM 10 NH1 ARG A 1 13.897 4.197 3.231 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.895 3.739 2.184 1.00 0.00 N ATOM 0 H2 ARG A 1 10.383 -1.435 2.240 1.00 0.00 H new ATOM 0 HA ARG A 1 11.061 0.621 3.200 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.707 -1.442 2.431 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.520 -0.072 1.699 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.805 -0.385 4.639 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.408 -0.493 3.941 1.00 0.00 H new ATOM 0 HD2 ARG A 1 12.679 2.001 3.749 1.00 0.00 H new ATOM 0 HD3 ARG A 1 13.822 1.727 5.049 1.00 0.00 H new ATOM 0 HE ARG A 1 15.375 1.374 2.790 1.00 0.00 H new ATOM 0 HH11 ARG A 1 13.071 3.878 3.737 1.00 0.00 H new ATOM 0 HH12 ARG A 1 14.005 5.185 3.003 1.00 0.00 H new ATOM 0 HH21 ARG A 1 16.603 3.068 1.886 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.002 4.728 1.957 1.00 0.00 H new ATOM 25 N ARG A 2 11.967 1.261 0.067 1.00 0.00 N ATOM 26 CA ARG A 2 12.176 2.331 -0.902 1.00 0.00 C ATOM 27 C ARG A 2 10.844 2.787 -1.480 1.00 0.00 C ATOM 28 O ARG A 2 10.550 3.977 -1.531 1.00 0.00 O ATOM 29 CB ARG A 2 13.108 1.865 -2.025 1.00 0.00 C ATOM 30 CG ARG A 2 13.408 2.947 -3.053 1.00 0.00 C ATOM 31 CD ARG A 2 14.336 2.439 -4.145 1.00 0.00 C ATOM 32 NE ARG A 2 14.620 3.470 -5.145 1.00 0.00 N ATOM 33 CZ ARG A 2 15.412 3.288 -6.204 1.00 0.00 C ATOM 34 NH1 ARG A 2 16.007 2.114 -6.401 1.00 0.00 N ATOM 35 NH2 ARG A 2 15.609 4.282 -7.065 1.00 0.00 N ATOM 0 H ARG A 2 12.075 0.320 -0.312 1.00 0.00 H new ATOM 0 HA ARG A 2 12.644 3.172 -0.391 1.00 0.00 H new ATOM 0 HB2 ARG A 2 14.045 1.519 -1.589 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.657 1.010 -2.530 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.476 3.294 -3.499 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.863 3.804 -2.557 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.271 2.100 -3.698 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.884 1.575 -4.633 1.00 0.00 H new ATOM 0 HE ARG A 2 14.185 4.385 -5.025 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.858 1.350 -5.742 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.612 1.978 -7.211 1.00 0.00 H new ATOM 0 HH21 ARG A 2 15.155 5.183 -6.916 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.214 4.143 -7.874 1.00 0.00 H new ATOM 49 N ILE A 3 10.039 1.825 -1.908 1.00 0.00 N ATOM 50 CA ILE A 3 8.732 2.117 -2.473 1.00 0.00 C ATOM 51 C ILE A 3 7.649 1.609 -1.535 1.00 0.00 C ATOM 52 O ILE A 3 7.690 0.455 -1.097 1.00 0.00 O ATOM 53 CB ILE A 3 8.555 1.468 -3.863 1.00 0.00 C ATOM 54 CG1 ILE A 3 9.704 1.875 -4.792 1.00 0.00 C ATOM 55 CG2 ILE A 3 7.214 1.863 -4.469 1.00 0.00 C ATOM 56 CD1 ILE A 3 9.662 1.203 -6.148 1.00 0.00 C ATOM 0 H ILE A 3 10.271 0.832 -1.874 1.00 0.00 H new ATOM 0 HA ILE A 3 8.650 3.197 -2.592 1.00 0.00 H new ATOM 0 HB ILE A 3 8.573 0.385 -3.744 1.00 0.00 H new ATOM 0 HG12 ILE A 3 9.680 2.956 -4.932 1.00 0.00 H new ATOM 0 HG13 ILE A 3 10.651 1.637 -4.308 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.106 1.397 -5.448 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.407 1.528 -3.817 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.168 2.947 -4.576 1.00 0.00 H new ATOM 0 HD11 ILE A 3 10.507 1.541 -6.748 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.718 0.122 -6.020 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.731 1.461 -6.653 1.00 0.00 H new ATOM 68 N CYS A 4 6.698 2.473 -1.217 1.00 0.00 N ATOM 69 CA CYS A 4 5.616 2.125 -0.320 1.00 0.00 C ATOM 70 C CYS A 4 4.328 2.823 -0.745 1.00 0.00 C ATOM 71 O CYS A 4 4.285 4.046 -0.865 1.00 0.00 O ATOM 72 CB CYS A 4 5.989 2.521 1.107 1.00 0.00 C ATOM 73 SG CYS A 4 7.440 1.631 1.763 1.00 0.00 S ATOM 0 H CYS A 4 6.657 3.428 -1.573 1.00 0.00 H new ATOM 0 HA CYS A 4 5.451 1.048 -0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.188 3.592 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.136 2.337 1.760 1.00 0.00 H new ATOM 78 N ARG A 5 3.283 2.041 -0.982 1.00 0.00 N ATOM 79 CA ARG A 5 1.999 2.585 -1.396 1.00 0.00 C ATOM 80 C ARG A 5 0.854 1.884 -0.673 1.00 0.00 C ATOM 81 O ARG A 5 0.695 0.668 -0.779 1.00 0.00 O ATOM 82 CB ARG A 5 1.828 2.449 -2.913 1.00 0.00 C ATOM 83 CG ARG A 5 0.515 3.013 -3.439 1.00 0.00 C ATOM 84 CD ARG A 5 0.387 4.505 -3.150 1.00 0.00 C ATOM 85 NE ARG A 5 -0.901 5.048 -3.595 1.00 0.00 N ATOM 86 CZ ARG A 5 -1.249 5.218 -4.874 1.00 0.00 C ATOM 87 NH1 ARG A 5 -0.390 4.932 -5.849 1.00 0.00 N ATOM 88 NH2 ARG A 5 -2.457 5.688 -5.175 1.00 0.00 N ATOM 0 H ARG A 5 3.301 1.025 -0.894 1.00 0.00 H new ATOM 0 HA ARG A 5 1.976 3.642 -1.131 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.655 2.957 -3.409 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.894 1.395 -3.183 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.451 2.844 -4.514 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.319 2.481 -2.982 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.501 4.677 -2.080 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.196 5.040 -3.647 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.577 5.314 -2.879 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.540 4.581 -5.622 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.662 5.064 -6.823 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.115 5.918 -4.430 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.725 5.819 -6.150 1.00 0.00 H new ATOM 102 N CYS A 6 0.058 2.651 0.053 1.00 0.00 N ATOM 103 CA CYS A 6 -1.074 2.097 0.781 1.00 0.00 C ATOM 104 C CYS A 6 -2.372 2.338 0.016 1.00 0.00 C ATOM 105 O CYS A 6 -2.627 3.452 -0.449 1.00 0.00 O ATOM 106 CB CYS A 6 -1.179 2.721 2.176 1.00 0.00 C ATOM 107 SG CYS A 6 0.304 2.523 3.224 1.00 0.00 S ATOM 0 H CYS A 6 0.174 3.659 0.155 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.914 1.024 0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.389 3.785 2.067 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.032 2.279 2.692 1.00 0.00 H new ATOM 112 N ILE A 7 -3.193 1.302 -0.099 1.00 0.00 N ATOM 113 CA ILE A 7 -4.476 1.406 -0.785 1.00 0.00 C ATOM 114 C ILE A 7 -5.572 0.909 0.143 1.00 0.00 C ATOM 115 O ILE A 7 -5.528 -0.225 0.616 1.00 0.00 O ATOM 116 CB ILE A 7 -4.528 0.568 -2.077 1.00 0.00 C ATOM 117 CG1 ILE A 7 -3.306 0.832 -2.965 1.00 0.00 C ATOM 118 CG2 ILE A 7 -5.815 0.851 -2.842 1.00 0.00 C ATOM 119 CD1 ILE A 7 -3.243 2.239 -3.524 1.00 0.00 C ATOM 0 H ILE A 7 -2.992 0.375 0.276 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.615 2.453 -1.054 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.512 -0.484 -1.794 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.402 0.641 -2.387 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.311 0.123 -3.793 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.837 0.251 -3.752 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.672 0.596 -2.219 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.858 1.908 -3.103 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.351 2.346 -4.141 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.128 2.429 -4.131 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.205 2.955 -2.703 1.00 0.00 H new ATOM 131 N CYS A 8 -6.544 1.758 0.400 1.00 0.00 N ATOM 132 CA CYS A 8 -7.649 1.415 1.287 1.00 0.00 C ATOM 133 C CYS A 8 -8.904 2.194 0.913 1.00 0.00 C ATOM 134 O CYS A 8 -8.823 3.306 0.390 1.00 0.00 O ATOM 135 CB CYS A 8 -7.278 1.703 2.751 1.00 0.00 C ATOM 136 SG CYS A 8 -5.849 0.749 3.371 1.00 0.00 S ATOM 0 H CYS A 8 -6.596 2.698 0.007 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.849 0.349 1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.062 2.766 2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.142 1.490 3.380 1.00 0.00 H new ATOM 141 N GLY A 9 -10.059 1.601 1.183 1.00 0.00 N ATOM 142 CA GLY A 9 -11.321 2.236 0.879 1.00 0.00 C ATOM 143 C GLY A 9 -12.404 1.836 1.860 1.00 0.00 C ATOM 144 O GLY A 9 -12.128 1.621 3.039 1.00 0.00 O ATOM 0 H GLY A 9 -10.141 0.680 1.613 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.196 3.319 0.897 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.629 1.967 -0.131 1.00 0.00 H new ATOM 148 N ARG A 10 -13.636 1.735 1.381 1.00 0.00 N ATOM 149 CA ARG A 10 -14.762 1.368 2.224 1.00 0.00 C ATOM 150 C ARG A 10 -14.909 -0.147 2.358 1.00 0.00 C ATOM 151 O ARG A 10 -15.992 -0.692 2.155 1.00 0.00 O ATOM 152 CB ARG A 10 -16.058 1.977 1.679 1.00 0.00 C ATOM 153 CG ARG A 10 -16.098 3.495 1.755 1.00 0.00 C ATOM 154 CD ARG A 10 -16.009 3.985 3.195 1.00 0.00 C ATOM 155 NE ARG A 10 -16.060 5.448 3.290 1.00 0.00 N ATOM 156 CZ ARG A 10 -17.147 6.185 3.034 1.00 0.00 C ATOM 157 NH1 ARG A 10 -18.298 5.598 2.712 1.00 0.00 N ATOM 158 NH2 ARG A 10 -17.085 7.510 3.116 1.00 0.00 N ATOM 0 H ARG A 10 -13.881 1.904 0.405 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.566 1.769 3.219 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -16.185 1.670 0.641 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -16.902 1.572 2.237 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.273 3.911 1.176 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -17.020 3.859 1.302 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.828 3.557 3.773 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -15.082 3.626 3.642 1.00 0.00 H new ATOM 0 HE ARG A 10 -15.209 5.936 3.570 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -18.355 4.581 2.659 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -19.123 6.165 2.518 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -16.209 7.965 3.374 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -17.913 8.072 2.921 1.00 0.00 H new ATOM 172 N GLY A 11 -13.823 -0.819 2.707 1.00 0.00 N ATOM 173 CA GLY A 11 -13.862 -2.260 2.873 1.00 0.00 C ATOM 174 C GLY A 11 -12.501 -2.891 2.686 1.00 0.00 C ATOM 175 O GLY A 11 -12.020 -3.627 3.543 1.00 0.00 O ATOM 0 H GLY A 11 -12.912 -0.393 2.879 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.239 -2.500 3.867 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -14.561 -2.688 2.155 1.00 0.00 H new ATOM 179 N ILE A 12 -11.876 -2.586 1.562 1.00 0.00 N ATOM 180 CA ILE A 12 -10.559 -3.106 1.252 1.00 0.00 C ATOM 181 C ILE A 12 -9.487 -2.174 1.811 1.00 0.00 C ATOM 182 O ILE A 12 -9.637 -0.956 1.776 1.00 0.00 O ATOM 183 CB ILE A 12 -10.365 -3.267 -0.275 1.00 0.00 C ATOM 184 CG1 ILE A 12 -11.471 -4.154 -0.865 1.00 0.00 C ATOM 185 CG2 ILE A 12 -8.992 -3.845 -0.595 1.00 0.00 C ATOM 186 CD1 ILE A 12 -11.507 -5.558 -0.291 1.00 0.00 C ATOM 0 H ILE A 12 -12.265 -1.975 0.844 1.00 0.00 H new ATOM 0 HA ILE A 12 -10.467 -4.089 1.714 1.00 0.00 H new ATOM 0 HB ILE A 12 -10.429 -2.279 -0.730 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -12.436 -3.677 -0.693 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -11.335 -4.217 -1.945 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.883 -3.947 -1.675 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.219 -3.178 -0.214 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -8.891 -4.824 -0.126 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -12.315 -6.121 -0.758 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.557 -6.055 -0.487 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -11.675 -5.507 0.785 1.00 0.00 H new ATOM 198 N CYS A 13 -8.414 -2.761 2.324 1.00 0.00 N ATOM 199 CA CYS A 13 -7.318 -1.996 2.890 1.00 0.00 C ATOM 200 C CYS A 13 -6.058 -2.850 2.943 1.00 0.00 C ATOM 201 O CYS A 13 -5.975 -3.822 3.695 1.00 0.00 O ATOM 202 CB CYS A 13 -7.691 -1.504 4.294 1.00 0.00 C ATOM 203 SG CYS A 13 -6.569 -0.242 4.991 1.00 0.00 S ATOM 0 H CYS A 13 -8.282 -3.772 2.358 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.125 -1.130 2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.701 -1.094 4.263 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.715 -2.360 4.968 1.00 0.00 H new ATOM 208 N ARG A 14 -5.084 -2.483 2.122 1.00 0.00 N ATOM 209 CA ARG A 14 -3.820 -3.191 2.043 1.00 0.00 C ATOM 210 C ARG A 14 -2.725 -2.231 1.594 1.00 0.00 C ATOM 211 O ARG A 14 -2.922 -1.453 0.662 1.00 0.00 O ATOM 212 CB ARG A 14 -3.928 -4.368 1.068 1.00 0.00 C ATOM 213 CG ARG A 14 -2.643 -5.168 0.923 1.00 0.00 C ATOM 214 CD ARG A 14 -2.822 -6.343 -0.025 1.00 0.00 C ATOM 215 NE ARG A 14 -3.791 -7.317 0.483 1.00 0.00 N ATOM 216 CZ ARG A 14 -4.154 -8.420 -0.174 1.00 0.00 C ATOM 217 NH1 ARG A 14 -3.636 -8.687 -1.369 1.00 0.00 N ATOM 218 NH2 ARG A 14 -5.036 -9.256 0.366 1.00 0.00 N ATOM 0 H ARG A 14 -5.151 -1.684 1.492 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.569 -3.584 3.028 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.723 -5.034 1.404 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.222 -3.990 0.089 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.849 -4.519 0.554 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.328 -5.533 1.901 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.152 -5.977 -0.997 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.861 -6.834 -0.179 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.214 -7.141 1.394 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.959 -8.048 -1.786 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.915 -9.531 -1.869 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.435 -9.054 1.283 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.313 -10.099 -0.136 1.00 0.00 H new ATOM 232 N CYS A 15 -1.580 -2.276 2.247 1.00 0.00 N ATOM 233 CA CYS A 15 -0.491 -1.402 1.888 1.00 0.00 C ATOM 234 C CYS A 15 0.725 -2.199 1.443 1.00 0.00 C ATOM 235 O CYS A 15 1.132 -3.152 2.107 1.00 0.00 O ATOM 236 CB CYS A 15 -0.120 -0.484 3.054 1.00 0.00 C ATOM 237 SG CYS A 15 1.132 0.769 2.625 1.00 0.00 S ATOM 0 H CYS A 15 -1.384 -2.907 3.024 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.824 -0.786 1.053 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.019 0.019 3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.253 -1.091 3.879 1.00 0.00 H new ATOM 242 N ILE A 16 1.312 -1.787 0.331 1.00 0.00 N ATOM 243 CA ILE A 16 2.495 -2.425 -0.194 1.00 0.00 C ATOM 244 C ILE A 16 3.690 -1.542 0.117 1.00 0.00 C ATOM 245 O ILE A 16 3.826 -0.456 -0.434 1.00 0.00 O ATOM 246 CB ILE A 16 2.396 -2.654 -1.719 1.00 0.00 C ATOM 247 CG1 ILE A 16 1.132 -3.452 -2.057 1.00 0.00 C ATOM 248 CG2 ILE A 16 3.638 -3.375 -2.230 1.00 0.00 C ATOM 249 CD1 ILE A 16 0.908 -3.642 -3.543 1.00 0.00 C ATOM 0 H ILE A 16 0.978 -1.002 -0.228 1.00 0.00 H new ATOM 0 HA ILE A 16 2.603 -3.404 0.273 1.00 0.00 H new ATOM 0 HB ILE A 16 2.334 -1.685 -2.213 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.193 -4.430 -1.580 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.267 -2.943 -1.631 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.553 -3.529 -3.306 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.521 -2.772 -2.018 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.729 -4.340 -1.732 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -0.005 -4.216 -3.703 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.814 -2.668 -4.024 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.754 -4.179 -3.973 1.00 0.00 H new ATOM 261 N CYS A 17 4.535 -1.994 1.020 1.00 0.00 N ATOM 262 CA CYS A 17 5.688 -1.215 1.417 1.00 0.00 C ATOM 263 C CYS A 17 6.871 -2.116 1.730 1.00 0.00 C ATOM 264 O CYS A 17 6.752 -3.068 2.499 1.00 0.00 O ATOM 265 CB CYS A 17 5.329 -0.374 2.649 1.00 0.00 C ATOM 266 SG CYS A 17 6.704 0.604 3.348 1.00 0.00 S ATOM 0 H CYS A 17 4.445 -2.894 1.491 1.00 0.00 H new ATOM 0 HA CYS A 17 5.971 -0.561 0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.519 0.305 2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.946 -1.038 3.424 1.00 0.00 H new ATOM 271 N GLY A 18 8.007 -1.806 1.123 1.00 0.00 N ATOM 272 CA GLY A 18 9.206 -2.586 1.349 1.00 0.00 C ATOM 273 C GLY A 18 10.239 -1.804 2.118 1.00 0.00 C ATOM 274 O GLY A 18 10.749 -2.260 3.141 1.00 0.00 O ATOM 0 H GLY A 18 8.120 -1.026 0.476 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.953 -3.493 1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.623 -2.898 0.392 1.00 0.00 H new TER 278 GLY A 18