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 10.913 -2.292 0.983 1.00 0.00 N ATOM 2 CA ARG A 1 12.051 -2.278 0.051 1.00 0.00 C ATOM 3 C ARG A 1 12.317 -0.891 -0.545 1.00 0.00 C ATOM 4 O ARG A 1 13.447 -0.407 -0.503 1.00 0.00 O ATOM 5 CB ARG A 1 11.850 -3.306 -1.073 1.00 0.00 C ATOM 6 CG ARG A 1 13.016 -3.389 -2.050 1.00 0.00 C ATOM 7 CD ARG A 1 14.293 -3.869 -1.368 1.00 0.00 C ATOM 8 NE ARG A 1 14.173 -5.236 -0.847 1.00 0.00 N ATOM 9 CZ ARG A 1 14.085 -6.332 -1.610 1.00 0.00 C ATOM 10 NH1 ARG A 1 14.146 -6.236 -2.935 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.953 -7.527 -1.041 1.00 0.00 N ATOM 0 H2 ARG A 1 10.780 -3.254 1.354 1.00 0.00 H new ATOM 0 HA ARG A 1 12.930 -2.550 0.636 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.690 -4.289 -0.629 1.00 0.00 H new ATOM 0 HB3 ARG A 1 10.944 -3.054 -1.624 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.761 -4.068 -2.863 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.188 -2.409 -2.495 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.119 -3.826 -2.078 1.00 0.00 H new ATOM 0 HD3 ARG A 1 14.540 -3.192 -0.550 1.00 0.00 H new ATOM 0 HE ARG A 1 14.155 -5.359 0.165 1.00 0.00 H new ATOM 0 HH11 ARG A 1 14.261 -5.323 -3.375 1.00 0.00 H new ATOM 0 HH12 ARG A 1 14.078 -7.075 -3.511 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.919 -7.607 -0.025 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.886 -8.363 -1.621 1.00 0.00 H new ATOM 25 N ARG A 2 11.290 -0.260 -1.101 1.00 0.00 N ATOM 26 CA ARG A 2 11.444 1.060 -1.705 1.00 0.00 C ATOM 27 C ARG A 2 10.088 1.709 -1.965 1.00 0.00 C ATOM 28 O ARG A 2 9.953 2.928 -1.894 1.00 0.00 O ATOM 29 CB ARG A 2 12.233 0.962 -3.017 1.00 0.00 C ATOM 30 CG ARG A 2 12.594 2.313 -3.616 1.00 0.00 C ATOM 31 CD ARG A 2 13.462 3.125 -2.668 1.00 0.00 C ATOM 32 NE ARG A 2 13.787 4.446 -3.210 1.00 0.00 N ATOM 33 CZ ARG A 2 14.531 5.350 -2.571 1.00 0.00 C ATOM 34 NH1 ARG A 2 15.026 5.076 -1.368 1.00 0.00 N ATOM 35 NH2 ARG A 2 14.777 6.529 -3.136 1.00 0.00 N ATOM 0 H ARG A 2 10.344 -0.639 -1.147 1.00 0.00 H new ATOM 0 HA ARG A 2 11.996 1.684 -1.002 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.148 0.397 -2.839 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.646 0.398 -3.742 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.121 2.166 -4.559 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.683 2.867 -3.843 1.00 0.00 H new ATOM 0 HD2 ARG A 2 12.945 3.242 -1.715 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.384 2.580 -2.466 1.00 0.00 H new ATOM 0 HE ARG A 2 13.423 4.689 -4.131 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.837 4.173 -0.932 1.00 0.00 H new ATOM 0 HH12 ARG A 2 15.595 5.768 -0.881 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.397 6.742 -4.058 1.00 0.00 H new ATOM 0 HH22 ARG A 2 15.346 7.220 -2.647 1.00 0.00 H new ATOM 49 N ILE A 3 9.089 0.892 -2.266 1.00 0.00 N ATOM 50 CA ILE A 3 7.753 1.400 -2.534 1.00 0.00 C ATOM 51 C ILE A 3 6.987 1.533 -1.226 1.00 0.00 C ATOM 52 O ILE A 3 7.082 0.666 -0.361 1.00 0.00 O ATOM 53 CB ILE A 3 6.979 0.469 -3.495 1.00 0.00 C ATOM 54 CG1 ILE A 3 7.781 0.248 -4.782 1.00 0.00 C ATOM 55 CG2 ILE A 3 5.605 1.048 -3.814 1.00 0.00 C ATOM 56 CD1 ILE A 3 7.128 -0.713 -5.753 1.00 0.00 C ATOM 0 H ILE A 3 9.178 -0.122 -2.330 1.00 0.00 H new ATOM 0 HA ILE A 3 7.849 2.376 -3.011 1.00 0.00 H new ATOM 0 HB ILE A 3 6.838 -0.494 -3.004 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.926 1.208 -5.278 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.770 -0.129 -4.522 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.076 0.378 -4.492 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.033 1.157 -2.892 1.00 0.00 H new ATOM 0 HG23 ILE A 3 5.722 2.023 -4.286 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.755 -0.818 -6.638 1.00 0.00 H new ATOM 0 HD12 ILE A 3 7.008 -1.686 -5.277 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.151 -0.328 -6.044 1.00 0.00 H new ATOM 68 N CYS A 4 6.254 2.626 -1.075 1.00 0.00 N ATOM 69 CA CYS A 4 5.496 2.866 0.141 1.00 0.00 C ATOM 70 C CYS A 4 4.215 3.625 -0.176 1.00 0.00 C ATOM 71 O CYS A 4 4.188 4.855 -0.180 1.00 0.00 O ATOM 72 CB CYS A 4 6.350 3.648 1.139 1.00 0.00 C ATOM 73 SG CYS A 4 5.779 3.543 2.865 1.00 0.00 S ATOM 0 H CYS A 4 6.169 3.359 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 4 5.225 1.908 0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.375 3.282 1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.369 4.696 0.839 1.00 0.00 H new ATOM 78 N ARG A 5 3.153 2.882 -0.456 1.00 0.00 N ATOM 79 CA ARG A 5 1.864 3.478 -0.779 1.00 0.00 C ATOM 80 C ARG A 5 0.743 2.726 -0.084 1.00 0.00 C ATOM 81 O ARG A 5 0.582 1.526 -0.284 1.00 0.00 O ATOM 82 CB ARG A 5 1.625 3.470 -2.292 1.00 0.00 C ATOM 83 CG ARG A 5 2.541 4.402 -3.069 1.00 0.00 C ATOM 84 CD ARG A 5 2.234 4.371 -4.560 1.00 0.00 C ATOM 85 NE ARG A 5 0.843 4.740 -4.851 1.00 0.00 N ATOM 86 CZ ARG A 5 0.337 5.969 -4.699 1.00 0.00 C ATOM 87 NH1 ARG A 5 1.114 6.976 -4.308 1.00 0.00 N ATOM 88 NH2 ARG A 5 -0.949 6.191 -4.954 1.00 0.00 N ATOM 0 H ARG A 5 3.159 1.862 -0.466 1.00 0.00 H new ATOM 0 HA ARG A 5 1.875 4.510 -0.429 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.757 2.454 -2.665 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.590 3.749 -2.487 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.429 5.419 -2.694 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.579 4.114 -2.904 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.905 5.054 -5.081 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.431 3.372 -4.948 1.00 0.00 H new ATOM 0 HE ARG A 5 0.219 4.009 -5.193 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.104 6.814 -4.122 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.720 7.910 -4.195 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.547 5.425 -5.265 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.338 7.127 -4.839 1.00 0.00 H new ATOM 102 N CYS A 6 -0.036 3.420 0.723 1.00 0.00 N ATOM 103 CA CYS A 6 -1.138 2.782 1.421 1.00 0.00 C ATOM 104 C CYS A 6 -2.414 2.852 0.602 1.00 0.00 C ATOM 105 O CYS A 6 -2.789 3.912 0.101 1.00 0.00 O ATOM 106 CB CYS A 6 -1.360 3.414 2.793 1.00 0.00 C ATOM 107 SG CYS A 6 0.014 3.151 3.963 1.00 0.00 S ATOM 0 H CYS A 6 0.071 4.417 0.911 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.873 1.734 1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.516 4.485 2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.274 3.007 3.225 1.00 0.00 H new ATOM 112 N ILE A 7 -3.079 1.717 0.483 1.00 0.00 N ATOM 113 CA ILE A 7 -4.327 1.628 -0.255 1.00 0.00 C ATOM 114 C ILE A 7 -5.437 1.237 0.707 1.00 0.00 C ATOM 115 O ILE A 7 -5.257 0.342 1.533 1.00 0.00 O ATOM 116 CB ILE A 7 -4.258 0.585 -1.391 1.00 0.00 C ATOM 117 CG1 ILE A 7 -3.009 0.799 -2.259 1.00 0.00 C ATOM 118 CG2 ILE A 7 -5.517 0.639 -2.248 1.00 0.00 C ATOM 119 CD1 ILE A 7 -2.973 2.138 -2.970 1.00 0.00 C ATOM 0 H ILE A 7 -2.772 0.835 0.893 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.521 2.601 -0.707 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.191 -0.403 -0.936 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.123 0.709 -1.631 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.955 0.003 -3.002 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.448 -0.104 -3.043 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.388 0.428 -1.628 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.616 1.632 -2.687 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.060 2.211 -3.562 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.839 2.225 -3.626 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.994 2.942 -2.234 1.00 0.00 H new ATOM 131 N CYS A 8 -6.567 1.907 0.612 1.00 0.00 N ATOM 132 CA CYS A 8 -7.687 1.625 1.493 1.00 0.00 C ATOM 133 C CYS A 8 -8.978 2.181 0.906 1.00 0.00 C ATOM 134 O CYS A 8 -8.973 3.225 0.253 1.00 0.00 O ATOM 135 CB CYS A 8 -7.432 2.228 2.880 1.00 0.00 C ATOM 136 SG CYS A 8 -8.591 1.675 4.174 1.00 0.00 S ATOM 0 H CYS A 8 -6.736 2.651 -0.065 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.789 0.544 1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.417 1.978 3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.484 3.314 2.804 1.00 0.00 H new ATOM 141 N GLY A 9 -10.074 1.471 1.129 1.00 0.00 N ATOM 142 CA GLY A 9 -11.357 1.895 0.617 1.00 0.00 C ATOM 143 C GLY A 9 -12.502 1.139 1.259 1.00 0.00 C ATOM 144 O GLY A 9 -12.431 0.771 2.428 1.00 0.00 O ATOM 0 H GLY A 9 -10.095 0.601 1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.483 2.963 0.794 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.384 1.746 -0.462 1.00 0.00 H new ATOM 148 N ARG A 10 -13.560 0.907 0.493 1.00 0.00 N ATOM 149 CA ARG A 10 -14.731 0.201 0.986 1.00 0.00 C ATOM 150 C ARG A 10 -14.545 -1.316 0.954 1.00 0.00 C ATOM 151 O ARG A 10 -15.399 -2.041 0.450 1.00 0.00 O ATOM 152 CB ARG A 10 -15.971 0.592 0.174 1.00 0.00 C ATOM 153 CG ARG A 10 -16.372 2.050 0.333 1.00 0.00 C ATOM 154 CD ARG A 10 -17.633 2.368 -0.455 1.00 0.00 C ATOM 155 NE ARG A 10 -18.042 3.767 -0.300 1.00 0.00 N ATOM 156 CZ ARG A 10 -19.117 4.300 -0.886 1.00 0.00 C ATOM 157 NH1 ARG A 10 -19.893 3.554 -1.666 1.00 0.00 N ATOM 158 NH2 ARG A 10 -19.414 5.582 -0.690 1.00 0.00 N ATOM 0 H ARG A 10 -13.629 1.201 -0.481 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.869 0.495 2.026 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -15.783 0.389 -0.880 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -16.806 -0.040 0.476 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.535 2.271 1.388 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.558 2.692 -0.005 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -17.464 2.155 -1.511 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -18.441 1.716 -0.124 1.00 0.00 H new ATOM 0 HE ARG A 10 -17.471 4.370 0.292 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -19.668 2.571 -1.819 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -20.713 3.965 -2.112 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -18.821 6.157 -0.092 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -20.235 5.989 -1.137 1.00 0.00 H new ATOM 172 N GLY A 11 -13.435 -1.789 1.501 1.00 0.00 N ATOM 173 CA GLY A 11 -13.181 -3.217 1.530 1.00 0.00 C ATOM 174 C GLY A 11 -11.710 -3.542 1.664 1.00 0.00 C ATOM 175 O GLY A 11 -11.302 -4.258 2.576 1.00 0.00 O ATOM 0 H GLY A 11 -12.707 -1.213 1.924 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.725 -3.663 2.363 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -13.568 -3.670 0.617 1.00 0.00 H new ATOM 179 N ILE A 12 -10.911 -3.008 0.756 1.00 0.00 N ATOM 180 CA ILE A 12 -9.476 -3.236 0.773 1.00 0.00 C ATOM 181 C ILE A 12 -8.802 -2.170 1.624 1.00 0.00 C ATOM 182 O ILE A 12 -9.176 -1.006 1.567 1.00 0.00 O ATOM 183 CB ILE A 12 -8.863 -3.218 -0.653 1.00 0.00 C ATOM 184 CG1 ILE A 12 -9.519 -4.270 -1.558 1.00 0.00 C ATOM 185 CG2 ILE A 12 -7.358 -3.447 -0.599 1.00 0.00 C ATOM 186 CD1 ILE A 12 -10.831 -3.830 -2.176 1.00 0.00 C ATOM 0 H ILE A 12 -11.234 -2.411 -0.005 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.306 -4.226 1.196 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.056 -2.233 -1.077 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -8.824 -4.530 -2.356 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -9.690 -5.176 -0.977 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.951 -3.430 -1.610 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.891 -2.660 -0.007 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.153 -4.415 -0.142 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.226 -4.632 -2.800 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.546 -3.599 -1.386 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.666 -2.943 -2.787 1.00 0.00 H new ATOM 198 N CYS A 13 -7.816 -2.572 2.410 1.00 0.00 N ATOM 199 CA CYS A 13 -7.099 -1.641 3.268 1.00 0.00 C ATOM 200 C CYS A 13 -5.774 -2.255 3.703 1.00 0.00 C ATOM 201 O CYS A 13 -5.698 -2.949 4.717 1.00 0.00 O ATOM 202 CB CYS A 13 -7.949 -1.274 4.489 1.00 0.00 C ATOM 203 SG CYS A 13 -7.513 0.325 5.247 1.00 0.00 S ATOM 0 H CYS A 13 -7.493 -3.538 2.472 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.897 -0.728 2.708 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.998 -1.250 4.194 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.847 -2.059 5.238 1.00 0.00 H new ATOM 208 N ARG A 14 -4.734 -2.004 2.916 1.00 0.00 N ATOM 209 CA ARG A 14 -3.400 -2.528 3.192 1.00 0.00 C ATOM 210 C ARG A 14 -2.333 -1.584 2.652 1.00 0.00 C ATOM 211 O ARG A 14 -2.429 -1.106 1.522 1.00 0.00 O ATOM 212 CB ARG A 14 -3.208 -3.913 2.553 1.00 0.00 C ATOM 213 CG ARG A 14 -3.961 -5.039 3.247 1.00 0.00 C ATOM 214 CD ARG A 14 -3.473 -5.245 4.672 1.00 0.00 C ATOM 215 NE ARG A 14 -2.059 -5.627 4.723 1.00 0.00 N ATOM 216 CZ ARG A 14 -1.386 -5.841 5.855 1.00 0.00 C ATOM 217 NH1 ARG A 14 -1.994 -5.706 7.029 1.00 0.00 N ATOM 218 NH2 ARG A 14 -0.103 -6.190 5.810 1.00 0.00 N ATOM 0 H ARG A 14 -4.790 -1.434 2.072 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.300 -2.616 4.274 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.528 -3.866 1.512 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -2.145 -4.153 2.549 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.027 -4.813 3.256 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.836 -5.963 2.682 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.620 -4.327 5.241 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.074 -6.017 5.152 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.560 -5.736 3.840 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.978 -5.438 7.066 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.477 -5.870 7.893 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.366 -6.294 4.910 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.412 -6.354 6.675 1.00 0.00 H new ATOM 232 N CYS A 15 -1.318 -1.320 3.461 1.00 0.00 N ATOM 233 CA CYS A 15 -0.245 -0.458 3.074 1.00 0.00 C ATOM 234 C CYS A 15 0.807 -1.225 2.279 1.00 0.00 C ATOM 235 O CYS A 15 1.320 -2.245 2.742 1.00 0.00 O ATOM 236 CB CYS A 15 0.375 0.152 4.322 1.00 0.00 C ATOM 237 SG CYS A 15 -0.576 1.531 5.040 1.00 0.00 S ATOM 0 H CYS A 15 -1.228 -1.704 4.402 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.634 0.334 2.434 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.486 -0.628 5.076 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.377 0.506 4.079 1.00 0.00 H new ATOM 242 N ILE A 16 1.137 -0.726 1.097 1.00 0.00 N ATOM 243 CA ILE A 16 2.137 -1.346 0.255 1.00 0.00 C ATOM 244 C ILE A 16 3.457 -0.627 0.473 1.00 0.00 C ATOM 245 O ILE A 16 3.858 0.224 -0.320 1.00 0.00 O ATOM 246 CB ILE A 16 1.745 -1.300 -1.241 1.00 0.00 C ATOM 247 CG1 ILE A 16 0.327 -1.848 -1.446 1.00 0.00 C ATOM 248 CG2 ILE A 16 2.744 -2.088 -2.083 1.00 0.00 C ATOM 249 CD1 ILE A 16 0.151 -3.286 -1.001 1.00 0.00 C ATOM 0 H ILE A 16 0.719 0.116 0.700 1.00 0.00 H new ATOM 0 HA ILE A 16 2.222 -2.398 0.528 1.00 0.00 H new ATOM 0 HB ILE A 16 1.764 -0.259 -1.565 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.376 -1.221 -0.899 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.068 -1.771 -2.502 1.00 0.00 H new ATOM 0 HG21 ILE A 16 2.451 -2.043 -3.132 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.738 -1.657 -1.966 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.758 -3.127 -1.754 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -0.878 -3.599 -1.179 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.828 -3.927 -1.566 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.376 -3.368 0.062 1.00 0.00 H new ATOM 261 N CYS A 17 4.101 -0.943 1.581 1.00 0.00 N ATOM 262 CA CYS A 17 5.352 -0.306 1.935 1.00 0.00 C ATOM 263 C CYS A 17 6.419 -1.345 2.239 1.00 0.00 C ATOM 264 O CYS A 17 6.234 -2.208 3.096 1.00 0.00 O ATOM 265 CB CYS A 17 5.136 0.600 3.149 1.00 0.00 C ATOM 266 SG CYS A 17 6.505 1.752 3.491 1.00 0.00 S ATOM 0 H CYS A 17 3.776 -1.639 2.252 1.00 0.00 H new ATOM 0 HA CYS A 17 5.694 0.293 1.091 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.223 1.176 2.998 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.976 -0.025 4.028 1.00 0.00 H new ATOM 271 N GLY A 18 7.529 -1.260 1.522 1.00 0.00 N ATOM 272 CA GLY A 18 8.612 -2.197 1.716 1.00 0.00 C ATOM 273 C GLY A 18 9.642 -2.136 0.604 1.00 0.00 C ATOM 274 O GLY A 18 9.290 -1.955 -0.564 1.00 0.00 O ATOM 0 H GLY A 18 7.698 -0.554 0.806 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.099 -1.991 2.669 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.207 -3.207 1.776 1.00 0.00 H new TER 278 GLY A 18