USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=1 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+ -91:sc= 0.456 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 10.601 0.747 1.927 1.00 0.00 N ATOM 2 CA ARG A 1 11.504 1.882 1.689 1.00 0.00 C ATOM 3 C ARG A 1 11.697 2.164 0.197 1.00 0.00 C ATOM 4 O ARG A 1 11.520 3.293 -0.249 1.00 0.00 O ATOM 5 CB ARG A 1 12.864 1.657 2.368 1.00 0.00 C ATOM 6 CG ARG A 1 13.817 2.837 2.241 1.00 0.00 C ATOM 7 CD ARG A 1 13.235 4.095 2.868 1.00 0.00 C ATOM 8 NE ARG A 1 14.138 5.241 2.744 1.00 0.00 N ATOM 9 CZ ARG A 1 13.855 6.466 3.191 1.00 0.00 C ATOM 10 NH1 ARG A 1 12.692 6.706 3.790 1.00 0.00 N ATOM 11 NH2 ARG A 1 14.734 7.452 3.035 1.00 0.00 N ATOM 0 H2 ARG A 1 9.624 1.093 2.017 1.00 0.00 H new ATOM 0 HA ARG A 1 11.031 2.758 2.132 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.701 1.446 3.425 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.334 0.774 1.935 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.764 2.594 2.723 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.032 3.020 1.188 1.00 0.00 H new ATOM 0 HD2 ARG A 1 12.284 4.330 2.391 1.00 0.00 H new ATOM 0 HD3 ARG A 1 13.026 3.911 3.922 1.00 0.00 H new ATOM 0 HE ARG A 1 15.038 5.094 2.288 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.014 5.953 3.908 1.00 0.00 H new ATOM 0 HH12 ARG A 1 12.478 7.643 4.131 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.626 7.272 2.573 1.00 0.00 H new ATOM 0 HH22 ARG A 1 14.517 8.388 3.377 1.00 0.00 H new ATOM 25 N ARG A 2 12.060 1.139 -0.560 1.00 0.00 N ATOM 26 CA ARG A 2 12.276 1.270 -1.997 1.00 0.00 C ATOM 27 C ARG A 2 10.957 1.526 -2.714 1.00 0.00 C ATOM 28 O ARG A 2 10.863 2.395 -3.577 1.00 0.00 O ATOM 29 CB ARG A 2 12.935 0.003 -2.542 1.00 0.00 C ATOM 30 CG ARG A 2 14.324 -0.250 -1.976 1.00 0.00 C ATOM 31 CD ARG A 2 14.814 -1.650 -2.308 1.00 0.00 C ATOM 32 NE ARG A 2 14.028 -2.682 -1.625 1.00 0.00 N ATOM 33 CZ ARG A 2 14.232 -3.993 -1.767 1.00 0.00 C ATOM 34 NH1 ARG A 2 15.182 -4.436 -2.585 1.00 0.00 N ATOM 35 NH2 ARG A 2 13.482 -4.860 -1.093 1.00 0.00 N ATOM 0 H ARG A 2 12.213 0.197 -0.200 1.00 0.00 H new ATOM 0 HA ARG A 2 12.936 2.119 -2.175 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.299 -0.853 -2.318 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.001 0.076 -3.628 1.00 0.00 H new ATOM 0 HG2 ARG A 2 15.021 0.485 -2.377 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.307 -0.116 -0.894 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.761 -1.807 -3.385 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.862 -1.745 -2.024 1.00 0.00 H new ATOM 0 HE ARG A 2 13.279 -2.379 -1.003 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.757 -3.773 -3.106 1.00 0.00 H new ATOM 0 HH12 ARG A 2 15.336 -5.439 -2.692 1.00 0.00 H new ATOM 0 HH21 ARG A 2 12.750 -4.523 -0.467 1.00 0.00 H new ATOM 0 HH22 ARG A 2 13.638 -5.862 -1.202 1.00 0.00 H new ATOM 49 N ILE A 3 9.941 0.767 -2.334 1.00 0.00 N ATOM 50 CA ILE A 3 8.614 0.901 -2.914 1.00 0.00 C ATOM 51 C ILE A 3 7.580 0.789 -1.807 1.00 0.00 C ATOM 52 O ILE A 3 7.644 -0.128 -0.984 1.00 0.00 O ATOM 53 CB ILE A 3 8.330 -0.186 -3.981 1.00 0.00 C ATOM 54 CG1 ILE A 3 9.396 -0.161 -5.083 1.00 0.00 C ATOM 55 CG2 ILE A 3 6.942 0.009 -4.582 1.00 0.00 C ATOM 56 CD1 ILE A 3 9.236 -1.260 -6.112 1.00 0.00 C ATOM 0 H ILE A 3 10.012 0.044 -1.618 1.00 0.00 H new ATOM 0 HA ILE A 3 8.560 1.872 -3.406 1.00 0.00 H new ATOM 0 HB ILE A 3 8.366 -1.160 -3.493 1.00 0.00 H new ATOM 0 HG12 ILE A 3 9.361 0.805 -5.588 1.00 0.00 H new ATOM 0 HG13 ILE A 3 10.381 -0.246 -4.625 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.758 -0.762 -5.330 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.191 -0.062 -3.795 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.884 0.991 -5.052 1.00 0.00 H new ATOM 0 HD11 ILE A 3 10.026 -1.177 -6.859 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.301 -2.231 -5.621 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.265 -1.164 -6.599 1.00 0.00 H new ATOM 68 N CYS A 4 6.648 1.726 -1.766 1.00 0.00 N ATOM 69 CA CYS A 4 5.623 1.730 -0.744 1.00 0.00 C ATOM 70 C CYS A 4 4.285 2.183 -1.313 1.00 0.00 C ATOM 71 O CYS A 4 4.177 3.252 -1.913 1.00 0.00 O ATOM 72 CB CYS A 4 6.050 2.641 0.406 1.00 0.00 C ATOM 73 SG CYS A 4 7.550 2.074 1.277 1.00 0.00 S ATOM 0 H CYS A 4 6.583 2.495 -2.433 1.00 0.00 H new ATOM 0 HA CYS A 4 5.499 0.713 -0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.224 3.644 0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.231 2.715 1.122 1.00 0.00 H new ATOM 78 N ARG A 5 3.271 1.358 -1.115 1.00 0.00 N ATOM 79 CA ARG A 5 1.926 1.651 -1.587 1.00 0.00 C ATOM 80 C ARG A 5 0.919 1.263 -0.512 1.00 0.00 C ATOM 81 O ARG A 5 1.003 0.174 0.054 1.00 0.00 O ATOM 82 CB ARG A 5 1.639 0.895 -2.888 1.00 0.00 C ATOM 83 CG ARG A 5 0.315 1.271 -3.535 1.00 0.00 C ATOM 84 CD ARG A 5 0.089 0.510 -4.835 1.00 0.00 C ATOM 85 NE ARG A 5 1.132 0.780 -5.834 1.00 0.00 N ATOM 86 CZ ARG A 5 1.290 1.947 -6.471 1.00 0.00 C ATOM 87 NH1 ARG A 5 0.446 2.954 -6.257 1.00 0.00 N ATOM 88 NH2 ARG A 5 2.288 2.097 -7.337 1.00 0.00 N ATOM 0 H ARG A 5 3.355 0.468 -0.624 1.00 0.00 H new ATOM 0 HA ARG A 5 1.841 2.718 -1.790 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.446 1.087 -3.595 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.642 -0.176 -2.684 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.501 1.061 -2.843 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.298 2.343 -3.733 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.059 -0.559 -4.626 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.883 0.782 -5.247 1.00 0.00 H new ATOM 0 HE ARG A 5 1.781 0.026 -6.058 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.329 2.840 -5.603 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.574 3.840 -6.747 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.930 1.324 -7.514 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.411 2.985 -7.824 1.00 0.00 H new ATOM 102 N CYS A 6 -0.024 2.142 -0.219 1.00 0.00 N ATOM 103 CA CYS A 6 -1.015 1.851 0.803 1.00 0.00 C ATOM 104 C CYS A 6 -2.353 2.471 0.442 1.00 0.00 C ATOM 105 O CYS A 6 -2.424 3.617 -0.001 1.00 0.00 O ATOM 106 CB CYS A 6 -0.533 2.367 2.157 1.00 0.00 C ATOM 107 SG CYS A 6 -1.394 1.656 3.596 1.00 0.00 S ATOM 0 H CYS A 6 -0.124 3.052 -0.668 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.148 0.771 0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.533 2.160 2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.650 3.450 2.180 1.00 0.00 H new ATOM 112 N ILE A 7 -3.405 1.694 0.625 1.00 0.00 N ATOM 113 CA ILE A 7 -4.759 2.131 0.324 1.00 0.00 C ATOM 114 C ILE A 7 -5.754 1.400 1.214 1.00 0.00 C ATOM 115 O ILE A 7 -5.558 0.232 1.547 1.00 0.00 O ATOM 116 CB ILE A 7 -5.110 1.903 -1.167 1.00 0.00 C ATOM 117 CG1 ILE A 7 -6.529 2.387 -1.486 1.00 0.00 C ATOM 118 CG2 ILE A 7 -4.949 0.436 -1.547 1.00 0.00 C ATOM 119 CD1 ILE A 7 -6.706 3.886 -1.349 1.00 0.00 C ATOM 0 H ILE A 7 -3.346 0.742 0.986 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.817 3.201 0.521 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.411 2.491 -1.762 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -6.784 2.091 -2.504 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.233 1.885 -0.822 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.202 0.303 -2.599 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.917 0.128 -1.380 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.613 -0.174 -0.934 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -7.734 4.154 -1.590 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.483 4.187 -0.325 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.028 4.396 -2.033 1.00 0.00 H new ATOM 131 N CYS A 8 -6.813 2.087 1.599 1.00 0.00 N ATOM 132 CA CYS A 8 -7.836 1.501 2.452 1.00 0.00 C ATOM 133 C CYS A 8 -9.095 2.353 2.414 1.00 0.00 C ATOM 134 O CYS A 8 -9.021 3.581 2.358 1.00 0.00 O ATOM 135 CB CYS A 8 -7.321 1.368 3.890 1.00 0.00 C ATOM 136 SG CYS A 8 -8.397 0.405 5.010 1.00 0.00 S ATOM 0 H CYS A 8 -6.990 3.056 1.334 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.076 0.505 2.081 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.337 0.901 3.866 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.189 2.367 4.307 1.00 0.00 H new ATOM 141 N GLY A 9 -10.244 1.696 2.436 1.00 0.00 N ATOM 142 CA GLY A 9 -11.504 2.400 2.400 1.00 0.00 C ATOM 143 C GLY A 9 -12.655 1.525 2.847 1.00 0.00 C ATOM 144 O GLY A 9 -12.485 0.649 3.691 1.00 0.00 O ATOM 0 H GLY A 9 -10.324 0.680 2.478 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.447 3.279 3.042 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.691 2.756 1.387 1.00 0.00 H new ATOM 148 N ARG A 10 -13.831 1.762 2.286 1.00 0.00 N ATOM 149 CA ARG A 10 -15.013 1.001 2.639 1.00 0.00 C ATOM 150 C ARG A 10 -15.090 -0.314 1.856 1.00 0.00 C ATOM 151 O ARG A 10 -16.121 -0.640 1.268 1.00 0.00 O ATOM 152 CB ARG A 10 -16.272 1.850 2.404 1.00 0.00 C ATOM 153 CG ARG A 10 -17.541 1.262 3.006 1.00 0.00 C ATOM 154 CD ARG A 10 -17.428 1.106 4.517 1.00 0.00 C ATOM 155 NE ARG A 10 -18.620 0.488 5.107 1.00 0.00 N ATOM 156 CZ ARG A 10 -19.817 1.079 5.191 1.00 0.00 C ATOM 157 NH1 ARG A 10 -19.983 2.330 4.767 1.00 0.00 N ATOM 158 NH2 ARG A 10 -20.847 0.418 5.713 1.00 0.00 N ATOM 0 H ARG A 10 -13.989 2.481 1.580 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.950 0.745 3.697 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -16.111 2.843 2.823 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -16.417 1.976 1.331 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -18.388 1.906 2.769 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -17.742 0.291 2.554 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.554 0.499 4.752 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.268 2.085 4.969 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.530 -0.458 5.479 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -19.194 2.844 4.375 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -20.899 2.774 4.834 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -20.723 -0.537 6.048 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -21.761 0.867 5.778 1.00 0.00 H new ATOM 172 N GLY A 11 -14.004 -1.074 1.856 1.00 0.00 N ATOM 173 CA GLY A 11 -14.001 -2.341 1.151 1.00 0.00 C ATOM 174 C GLY A 11 -12.615 -2.805 0.759 1.00 0.00 C ATOM 175 O GLY A 11 -12.221 -3.931 1.059 1.00 0.00 O ATOM 0 H GLY A 11 -13.131 -0.839 2.328 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.466 -3.100 1.780 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -14.614 -2.251 0.254 1.00 0.00 H new ATOM 179 N ILE A 12 -11.871 -1.944 0.085 1.00 0.00 N ATOM 180 CA ILE A 12 -10.528 -2.287 -0.349 1.00 0.00 C ATOM 181 C ILE A 12 -9.483 -1.705 0.588 1.00 0.00 C ATOM 182 O ILE A 12 -9.474 -0.508 0.858 1.00 0.00 O ATOM 183 CB ILE A 12 -10.259 -1.816 -1.797 1.00 0.00 C ATOM 184 CG1 ILE A 12 -8.781 -2.003 -2.165 1.00 0.00 C ATOM 185 CG2 ILE A 12 -10.690 -0.366 -1.989 1.00 0.00 C ATOM 186 CD1 ILE A 12 -8.452 -1.597 -3.587 1.00 0.00 C ATOM 0 H ILE A 12 -12.174 -1.005 -0.173 1.00 0.00 H new ATOM 0 HA ILE A 12 -10.454 -3.374 -0.324 1.00 0.00 H new ATOM 0 HB ILE A 12 -10.855 -2.433 -2.469 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -8.168 -1.419 -1.479 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -8.510 -3.049 -2.023 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.490 -0.060 -3.016 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -11.757 -0.273 -1.784 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -10.132 0.273 -1.305 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -7.390 -1.757 -3.775 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.038 -2.199 -4.282 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.691 -0.543 -3.729 1.00 0.00 H new ATOM 198 N CYS A 13 -8.604 -2.568 1.069 1.00 0.00 N ATOM 199 CA CYS A 13 -7.539 -2.160 1.973 1.00 0.00 C ATOM 200 C CYS A 13 -6.322 -3.065 1.823 1.00 0.00 C ATOM 201 O CYS A 13 -6.401 -4.276 2.023 1.00 0.00 O ATOM 202 CB CYS A 13 -8.022 -2.177 3.430 1.00 0.00 C ATOM 203 SG CYS A 13 -9.319 -0.951 3.807 1.00 0.00 S ATOM 0 H CYS A 13 -8.607 -3.564 0.847 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.254 -1.142 1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.401 -3.172 3.663 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.169 -1.999 4.085 1.00 0.00 H new ATOM 208 N ARG A 14 -5.199 -2.451 1.480 1.00 0.00 N ATOM 209 CA ARG A 14 -3.927 -3.144 1.307 1.00 0.00 C ATOM 210 C ARG A 14 -2.796 -2.177 1.616 1.00 0.00 C ATOM 211 O ARG A 14 -2.885 -0.994 1.286 1.00 0.00 O ATOM 212 CB ARG A 14 -3.765 -3.697 -0.116 1.00 0.00 C ATOM 213 CG ARG A 14 -4.576 -4.956 -0.388 1.00 0.00 C ATOM 214 CD ARG A 14 -4.170 -5.614 -1.700 1.00 0.00 C ATOM 215 NE ARG A 14 -4.477 -4.783 -2.869 1.00 0.00 N ATOM 216 CZ ARG A 14 -5.709 -4.574 -3.345 1.00 0.00 C ATOM 217 NH1 ARG A 14 -6.759 -5.153 -2.770 1.00 0.00 N ATOM 218 NH2 ARG A 14 -5.884 -3.795 -4.409 1.00 0.00 N ATOM 0 H ARG A 14 -5.143 -1.447 1.312 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.902 -3.993 1.991 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.059 -2.927 -0.829 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -2.711 -3.911 -0.294 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.438 -5.662 0.431 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.637 -4.706 -0.419 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.101 -5.825 -1.680 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.682 -6.571 -1.795 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.698 -4.334 -3.351 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.627 -5.760 -1.961 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.696 -4.990 -3.138 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.080 -3.359 -4.860 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.823 -3.634 -4.774 1.00 0.00 H new ATOM 232 N CYS A 15 -1.745 -2.661 2.253 1.00 0.00 N ATOM 233 CA CYS A 15 -0.630 -1.809 2.600 1.00 0.00 C ATOM 234 C CYS A 15 0.687 -2.562 2.459 1.00 0.00 C ATOM 235 O CYS A 15 0.871 -3.626 3.047 1.00 0.00 O ATOM 236 CB CYS A 15 -0.804 -1.290 4.031 1.00 0.00 C ATOM 237 SG CYS A 15 -0.043 0.335 4.347 1.00 0.00 S ATOM 0 H CYS A 15 -1.643 -3.635 2.538 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.607 -0.961 1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.869 -1.227 4.253 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.377 -2.017 4.722 1.00 0.00 H new ATOM 242 N ILE A 16 1.591 -1.998 1.667 1.00 0.00 N ATOM 243 CA ILE A 16 2.895 -2.582 1.421 1.00 0.00 C ATOM 244 C ILE A 16 3.940 -1.471 1.387 1.00 0.00 C ATOM 245 O ILE A 16 3.721 -0.428 0.781 1.00 0.00 O ATOM 246 CB ILE A 16 2.931 -3.356 0.078 1.00 0.00 C ATOM 247 CG1 ILE A 16 1.888 -4.479 0.070 1.00 0.00 C ATOM 248 CG2 ILE A 16 4.322 -3.924 -0.178 1.00 0.00 C ATOM 249 CD1 ILE A 16 1.772 -5.195 -1.259 1.00 0.00 C ATOM 0 H ILE A 16 1.435 -1.117 1.177 1.00 0.00 H new ATOM 0 HA ILE A 16 3.109 -3.288 2.224 1.00 0.00 H new ATOM 0 HB ILE A 16 2.690 -2.656 -0.722 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.143 -5.205 0.842 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.916 -4.062 0.333 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.326 -4.463 -1.125 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.045 -3.110 -0.221 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.591 -4.606 0.629 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.015 -5.976 -1.187 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.486 -4.482 -2.032 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.732 -5.643 -1.516 1.00 0.00 H new ATOM 261 N CYS A 17 5.065 -1.691 2.044 1.00 0.00 N ATOM 262 CA CYS A 17 6.118 -0.694 2.083 1.00 0.00 C ATOM 263 C CYS A 17 7.449 -1.337 2.447 1.00 0.00 C ATOM 264 O CYS A 17 7.521 -2.161 3.357 1.00 0.00 O ATOM 265 CB CYS A 17 5.761 0.398 3.102 1.00 0.00 C ATOM 266 SG CYS A 17 6.941 1.789 3.193 1.00 0.00 S ATOM 0 H CYS A 17 5.272 -2.549 2.556 1.00 0.00 H new ATOM 0 HA CYS A 17 6.213 -0.244 1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.775 0.794 2.857 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.685 -0.059 4.089 1.00 0.00 H new ATOM 271 N GLY A 18 8.492 -0.963 1.721 1.00 0.00 N ATOM 272 CA GLY A 18 9.809 -1.509 1.970 1.00 0.00 C ATOM 273 C GLY A 18 10.896 -0.517 1.638 1.00 0.00 C ATOM 274 O GLY A 18 11.958 -0.889 1.130 1.00 0.00 O ATOM 0 H GLY A 18 8.448 -0.286 0.959 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.890 -1.801 3.017 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.947 -2.412 1.376 1.00 0.00 H new TER 278 GLY A 18