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 11.295 -2.287 -0.494 1.00 0.00 N ATOM 2 CA ARG A 1 12.564 -1.662 -0.883 1.00 0.00 C ATOM 3 C ARG A 1 12.738 -0.267 -0.276 1.00 0.00 C ATOM 4 O ARG A 1 13.792 0.027 0.292 1.00 0.00 O ATOM 5 CB ARG A 1 12.708 -1.591 -2.410 1.00 0.00 C ATOM 6 CG ARG A 1 14.045 -1.023 -2.864 1.00 0.00 C ATOM 7 CD ARG A 1 15.204 -1.907 -2.424 1.00 0.00 C ATOM 8 NE ARG A 1 16.506 -1.296 -2.696 1.00 0.00 N ATOM 9 CZ ARG A 1 17.032 -0.289 -1.988 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.394 0.197 -0.924 1.00 0.00 N ATOM 11 NH2 ARG A 1 18.209 0.221 -2.338 1.00 0.00 N ATOM 0 H2 ARG A 1 11.224 -3.229 -0.930 1.00 0.00 H new ATOM 0 HA ARG A 1 13.353 -2.299 -0.484 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.586 -2.591 -2.826 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.904 -0.977 -2.815 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.051 -0.927 -3.950 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.174 -0.021 -2.454 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.117 -2.111 -1.357 1.00 0.00 H new ATOM 0 HD3 ARG A 1 15.141 -2.866 -2.938 1.00 0.00 H new ATOM 0 HE ARG A 1 17.049 -1.662 -3.478 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.497 -0.198 -0.643 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.803 0.964 -0.391 1.00 0.00 H new ATOM 0 HH21 ARG A 1 18.708 -0.155 -3.144 1.00 0.00 H new ATOM 0 HH22 ARG A 1 18.612 0.988 -1.801 1.00 0.00 H new ATOM 25 N ARG A 2 11.719 0.583 -0.402 1.00 0.00 N ATOM 26 CA ARG A 2 11.771 1.943 0.133 1.00 0.00 C ATOM 27 C ARG A 2 10.462 2.680 -0.144 1.00 0.00 C ATOM 28 O ARG A 2 10.058 3.553 0.620 1.00 0.00 O ATOM 29 CB ARG A 2 12.940 2.728 -0.488 1.00 0.00 C ATOM 30 CG ARG A 2 13.665 3.648 0.491 1.00 0.00 C ATOM 31 CD ARG A 2 12.775 4.780 0.987 1.00 0.00 C ATOM 32 NE ARG A 2 13.445 5.627 1.980 1.00 0.00 N ATOM 33 CZ ARG A 2 14.430 6.487 1.702 1.00 0.00 C ATOM 34 NH1 ARG A 2 14.840 6.661 0.447 1.00 0.00 N ATOM 35 NH2 ARG A 2 14.994 7.189 2.682 1.00 0.00 N ATOM 0 H ARG A 2 10.844 0.352 -0.872 1.00 0.00 H new ATOM 0 HA ARG A 2 11.922 1.872 1.210 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.658 2.021 -0.904 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.562 3.325 -1.318 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.016 3.065 1.342 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.547 4.068 0.007 1.00 0.00 H new ATOM 0 HD2 ARG A 2 12.466 5.393 0.140 1.00 0.00 H new ATOM 0 HD3 ARG A 2 11.869 4.361 1.424 1.00 0.00 H new ATOM 0 HE ARG A 2 13.138 5.555 2.950 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.402 6.136 -0.310 1.00 0.00 H new ATOM 0 HH12 ARG A 2 15.592 7.319 0.243 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.675 7.070 3.643 1.00 0.00 H new ATOM 0 HH22 ARG A 2 15.746 7.846 2.472 1.00 0.00 H new ATOM 49 N ILE A 3 9.813 2.344 -1.250 1.00 0.00 N ATOM 50 CA ILE A 3 8.569 3.004 -1.619 1.00 0.00 C ATOM 51 C ILE A 3 7.367 2.309 -0.992 1.00 0.00 C ATOM 52 O ILE A 3 7.161 1.107 -1.172 1.00 0.00 O ATOM 53 CB ILE A 3 8.382 3.046 -3.150 1.00 0.00 C ATOM 54 CG1 ILE A 3 9.626 3.638 -3.822 1.00 0.00 C ATOM 55 CG2 ILE A 3 7.141 3.854 -3.513 1.00 0.00 C ATOM 56 CD1 ILE A 3 9.567 3.626 -5.335 1.00 0.00 C ATOM 0 H ILE A 3 10.124 1.624 -1.903 1.00 0.00 H new ATOM 0 HA ILE A 3 8.633 4.024 -1.241 1.00 0.00 H new ATOM 0 HB ILE A 3 8.246 2.027 -3.512 1.00 0.00 H new ATOM 0 HG12 ILE A 3 9.758 4.665 -3.481 1.00 0.00 H new ATOM 0 HG13 ILE A 3 10.504 3.079 -3.497 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.024 3.874 -4.596 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.262 3.394 -3.061 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.249 4.873 -3.141 1.00 0.00 H new ATOM 0 HD11 ILE A 3 10.482 4.060 -5.738 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.467 2.599 -5.687 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.710 4.210 -5.670 1.00 0.00 H new ATOM 68 N CYS A 4 6.579 3.083 -0.264 1.00 0.00 N ATOM 69 CA CYS A 4 5.387 2.573 0.393 1.00 0.00 C ATOM 70 C CYS A 4 4.136 3.106 -0.307 1.00 0.00 C ATOM 71 O CYS A 4 4.075 4.283 -0.671 1.00 0.00 O ATOM 72 CB CYS A 4 5.362 2.987 1.871 1.00 0.00 C ATOM 73 SG CYS A 4 6.808 2.464 2.859 1.00 0.00 S ATOM 0 H CYS A 4 6.746 4.078 -0.112 1.00 0.00 H new ATOM 0 HA CYS A 4 5.403 1.485 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.281 4.073 1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.463 2.577 2.330 1.00 0.00 H new ATOM 78 N ARG A 5 3.140 2.248 -0.480 1.00 0.00 N ATOM 79 CA ARG A 5 1.884 2.620 -1.115 1.00 0.00 C ATOM 80 C ARG A 5 0.726 2.045 -0.309 1.00 0.00 C ATOM 81 O ARG A 5 0.487 0.838 -0.330 1.00 0.00 O ATOM 82 CB ARG A 5 1.820 2.085 -2.553 1.00 0.00 C ATOM 83 CG ARG A 5 2.804 2.728 -3.524 1.00 0.00 C ATOM 84 CD ARG A 5 2.404 4.154 -3.883 1.00 0.00 C ATOM 85 NE ARG A 5 2.704 5.104 -2.813 1.00 0.00 N ATOM 86 CZ ARG A 5 2.387 6.397 -2.846 1.00 0.00 C ATOM 87 NH1 ARG A 5 1.727 6.899 -3.885 1.00 0.00 N ATOM 88 NH2 ARG A 5 2.730 7.187 -1.833 1.00 0.00 N ATOM 0 H ARG A 5 3.181 1.273 -0.183 1.00 0.00 H new ATOM 0 HA ARG A 5 1.816 3.707 -1.147 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.002 1.010 -2.533 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.809 2.230 -2.934 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.800 2.732 -3.081 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.861 2.128 -4.432 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.926 4.457 -4.791 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.337 4.184 -4.103 1.00 0.00 H new ATOM 0 HE ARG A 5 3.188 4.753 -1.987 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.461 6.293 -4.661 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.486 7.890 -3.906 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.234 6.802 -1.034 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.489 8.178 -1.855 1.00 0.00 H new ATOM 102 N CYS A 6 0.018 2.897 0.410 1.00 0.00 N ATOM 103 CA CYS A 6 -1.100 2.439 1.216 1.00 0.00 C ATOM 104 C CYS A 6 -2.371 2.366 0.383 1.00 0.00 C ATOM 105 O CYS A 6 -2.733 3.324 -0.299 1.00 0.00 O ATOM 106 CB CYS A 6 -1.317 3.351 2.422 1.00 0.00 C ATOM 107 SG CYS A 6 0.105 3.455 3.565 1.00 0.00 S ATOM 0 H CYS A 6 0.194 3.901 0.453 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.860 1.439 1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.553 4.353 2.065 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.186 2.997 2.976 1.00 0.00 H new ATOM 112 N ILE A 7 -3.043 1.229 0.447 1.00 0.00 N ATOM 113 CA ILE A 7 -4.278 1.024 -0.291 1.00 0.00 C ATOM 114 C ILE A 7 -5.439 0.914 0.685 1.00 0.00 C ATOM 115 O ILE A 7 -5.336 0.228 1.702 1.00 0.00 O ATOM 116 CB ILE A 7 -4.227 -0.255 -1.155 1.00 0.00 C ATOM 117 CG1 ILE A 7 -2.946 -0.298 -2.000 1.00 0.00 C ATOM 118 CG2 ILE A 7 -5.458 -0.347 -2.050 1.00 0.00 C ATOM 119 CD1 ILE A 7 -2.818 0.845 -2.985 1.00 0.00 C ATOM 0 H ILE A 7 -2.751 0.428 1.007 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.412 1.878 -0.955 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.220 -1.114 -0.484 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.083 -0.288 -1.334 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.915 -1.240 -2.547 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.404 -1.255 -2.651 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.356 -0.374 -1.432 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.496 0.522 -2.707 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.887 0.742 -3.543 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.660 0.825 -3.677 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.815 1.792 -2.445 1.00 0.00 H new ATOM 131 N CYS A 8 -6.533 1.586 0.379 1.00 0.00 N ATOM 132 CA CYS A 8 -7.707 1.562 1.237 1.00 0.00 C ATOM 133 C CYS A 8 -8.921 2.091 0.484 1.00 0.00 C ATOM 134 O CYS A 8 -8.803 3.001 -0.336 1.00 0.00 O ATOM 135 CB CYS A 8 -7.461 2.395 2.502 1.00 0.00 C ATOM 136 SG CYS A 8 -8.736 2.208 3.792 1.00 0.00 S ATOM 0 H CYS A 8 -6.635 2.157 -0.460 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.901 0.531 1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.494 2.117 2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.397 3.447 2.222 1.00 0.00 H new ATOM 141 N GLY A 9 -10.078 1.506 0.755 1.00 0.00 N ATOM 142 CA GLY A 9 -11.295 1.920 0.097 1.00 0.00 C ATOM 143 C GLY A 9 -12.532 1.355 0.766 1.00 0.00 C ATOM 144 O GLY A 9 -12.560 1.176 1.981 1.00 0.00 O ATOM 0 H GLY A 9 -10.194 0.746 1.425 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.351 3.009 0.094 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.269 1.599 -0.944 1.00 0.00 H new ATOM 148 N ARG A 10 -13.556 1.075 -0.030 1.00 0.00 N ATOM 149 CA ARG A 10 -14.811 0.540 0.476 1.00 0.00 C ATOM 150 C ARG A 10 -14.742 -0.967 0.736 1.00 0.00 C ATOM 151 O ARG A 10 -15.618 -1.719 0.310 1.00 0.00 O ATOM 152 CB ARG A 10 -15.956 0.862 -0.495 1.00 0.00 C ATOM 153 CG ARG A 10 -15.723 0.374 -1.919 1.00 0.00 C ATOM 154 CD ARG A 10 -16.941 0.620 -2.801 1.00 0.00 C ATOM 155 NE ARG A 10 -17.253 2.047 -2.942 1.00 0.00 N ATOM 156 CZ ARG A 10 -16.536 2.908 -3.670 1.00 0.00 C ATOM 157 NH1 ARG A 10 -15.493 2.485 -4.380 1.00 0.00 N ATOM 158 NH2 ARG A 10 -16.878 4.194 -3.703 1.00 0.00 N ATOM 0 H ARG A 10 -13.539 1.212 -1.041 1.00 0.00 H new ATOM 0 HA ARG A 10 -15.003 1.022 1.435 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -16.875 0.416 -0.116 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -16.109 1.941 -0.513 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -14.857 0.884 -2.342 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.491 -0.691 -1.906 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.764 0.191 -3.787 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.802 0.103 -2.378 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.072 2.406 -2.451 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.236 1.498 -4.371 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -14.950 3.148 -4.933 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -17.686 4.521 -3.173 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.332 4.853 -4.258 1.00 0.00 H new ATOM 172 N GLY A 11 -13.711 -1.401 1.443 1.00 0.00 N ATOM 173 CA GLY A 11 -13.573 -2.813 1.755 1.00 0.00 C ATOM 174 C GLY A 11 -12.145 -3.200 2.068 1.00 0.00 C ATOM 175 O GLY A 11 -11.856 -3.744 3.131 1.00 0.00 O ATOM 0 H GLY A 11 -12.967 -0.805 1.807 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.207 -3.057 2.607 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -13.930 -3.405 0.912 1.00 0.00 H new ATOM 179 N ILE A 12 -11.248 -2.909 1.141 1.00 0.00 N ATOM 180 CA ILE A 12 -9.842 -3.217 1.319 1.00 0.00 C ATOM 181 C ILE A 12 -9.138 -2.050 1.994 1.00 0.00 C ATOM 182 O ILE A 12 -9.409 -0.897 1.678 1.00 0.00 O ATOM 183 CB ILE A 12 -9.156 -3.517 -0.035 1.00 0.00 C ATOM 184 CG1 ILE A 12 -9.921 -4.610 -0.788 1.00 0.00 C ATOM 185 CG2 ILE A 12 -7.704 -3.933 0.178 1.00 0.00 C ATOM 186 CD1 ILE A 12 -9.385 -4.883 -2.178 1.00 0.00 C ATOM 0 H ILE A 12 -11.472 -2.458 0.254 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.771 -4.106 1.946 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.167 -2.607 -0.636 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.885 -5.532 -0.207 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.969 -4.321 -0.863 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.240 -4.140 -0.786 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.164 -3.128 0.676 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.669 -4.830 0.797 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -9.977 -5.668 -2.649 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.446 -3.974 -2.777 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.345 -5.204 -2.111 1.00 0.00 H new ATOM 198 N CYS A 13 -8.242 -2.354 2.920 1.00 0.00 N ATOM 199 CA CYS A 13 -7.506 -1.322 3.629 1.00 0.00 C ATOM 200 C CYS A 13 -6.250 -1.908 4.261 1.00 0.00 C ATOM 201 O CYS A 13 -6.250 -2.334 5.414 1.00 0.00 O ATOM 202 CB CYS A 13 -8.389 -0.669 4.698 1.00 0.00 C ATOM 203 SG CYS A 13 -7.857 1.007 5.178 1.00 0.00 S ATOM 0 H CYS A 13 -8.008 -3.307 3.197 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.210 -0.555 2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.414 -0.622 4.329 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.398 -1.304 5.584 1.00 0.00 H new ATOM 208 N ARG A 14 -5.176 -1.924 3.485 1.00 0.00 N ATOM 209 CA ARG A 14 -3.895 -2.441 3.937 1.00 0.00 C ATOM 210 C ARG A 14 -2.777 -1.738 3.184 1.00 0.00 C ATOM 211 O ARG A 14 -2.814 -1.649 1.956 1.00 0.00 O ATOM 212 CB ARG A 14 -3.804 -3.952 3.704 1.00 0.00 C ATOM 213 CG ARG A 14 -2.549 -4.578 4.294 1.00 0.00 C ATOM 214 CD ARG A 14 -2.310 -5.993 3.778 1.00 0.00 C ATOM 215 NE ARG A 14 -1.889 -6.012 2.371 1.00 0.00 N ATOM 216 CZ ARG A 14 -2.721 -6.133 1.332 1.00 0.00 C ATOM 217 NH1 ARG A 14 -4.021 -6.334 1.532 1.00 0.00 N ATOM 218 NH2 ARG A 14 -2.245 -6.075 0.092 1.00 0.00 N ATOM 0 H ARG A 14 -5.169 -1.579 2.525 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.798 -2.253 5.006 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.680 -4.433 4.139 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.831 -4.150 2.632 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.687 -3.955 4.053 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.633 -4.599 5.381 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.547 -6.476 4.389 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.224 -6.577 3.889 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.892 -5.927 2.173 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.387 -6.396 2.482 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.651 -6.426 0.735 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.246 -5.938 -0.065 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.878 -6.167 -0.702 1.00 0.00 H new ATOM 232 N CYS A 15 -1.794 -1.231 3.906 1.00 0.00 N ATOM 233 CA CYS A 15 -0.693 -0.540 3.276 1.00 0.00 C ATOM 234 C CYS A 15 0.356 -1.528 2.775 1.00 0.00 C ATOM 235 O CYS A 15 0.585 -2.573 3.386 1.00 0.00 O ATOM 236 CB CYS A 15 -0.061 0.481 4.225 1.00 0.00 C ATOM 237 SG CYS A 15 1.050 1.663 3.388 1.00 0.00 S ATOM 0 H CYS A 15 -1.739 -1.286 4.923 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.092 0.001 2.418 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.853 1.034 4.730 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.499 -0.049 4.995 1.00 0.00 H new ATOM 242 N ILE A 16 0.983 -1.186 1.660 1.00 0.00 N ATOM 243 CA ILE A 16 2.005 -2.004 1.056 1.00 0.00 C ATOM 244 C ILE A 16 3.292 -1.191 0.936 1.00 0.00 C ATOM 245 O ILE A 16 3.249 0.021 0.783 1.00 0.00 O ATOM 246 CB ILE A 16 1.571 -2.502 -0.345 1.00 0.00 C ATOM 247 CG1 ILE A 16 0.175 -3.132 -0.281 1.00 0.00 C ATOM 248 CG2 ILE A 16 2.577 -3.504 -0.899 1.00 0.00 C ATOM 249 CD1 ILE A 16 -0.386 -3.510 -1.636 1.00 0.00 C ATOM 0 H ILE A 16 0.790 -0.324 1.150 1.00 0.00 H new ATOM 0 HA ILE A 16 2.169 -2.877 1.688 1.00 0.00 H new ATOM 0 HB ILE A 16 1.537 -1.643 -1.015 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.217 -4.022 0.346 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.507 -2.433 0.203 1.00 0.00 H new ATOM 0 HG21 ILE A 16 2.251 -3.840 -1.884 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.555 -3.030 -0.982 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.645 -4.360 -0.228 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.376 -3.949 -1.510 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.461 -2.619 -2.260 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.274 -4.234 -2.114 1.00 0.00 H new ATOM 261 N CYS A 17 4.427 -1.868 1.012 1.00 0.00 N ATOM 262 CA CYS A 17 5.709 -1.203 0.909 1.00 0.00 C ATOM 263 C CYS A 17 6.823 -2.204 0.681 1.00 0.00 C ATOM 264 O CYS A 17 6.787 -3.320 1.200 1.00 0.00 O ATOM 265 CB CYS A 17 5.998 -0.387 2.173 1.00 0.00 C ATOM 266 SG CYS A 17 7.430 0.728 2.009 1.00 0.00 S ATOM 0 H CYS A 17 4.483 -2.878 1.145 1.00 0.00 H new ATOM 0 HA CYS A 17 5.665 -0.529 0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.116 0.202 2.425 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.173 -1.070 3.004 1.00 0.00 H new ATOM 271 N GLY A 18 7.800 -1.797 -0.112 1.00 0.00 N ATOM 272 CA GLY A 18 8.914 -2.660 -0.419 1.00 0.00 C ATOM 273 C GLY A 18 10.105 -1.886 -0.941 1.00 0.00 C ATOM 274 O GLY A 18 9.944 -0.945 -1.721 1.00 0.00 O ATOM 0 H GLY A 18 7.839 -0.877 -0.550 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.204 -3.210 0.476 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.607 -3.397 -1.161 1.00 0.00 H new TER 278 GLY A 18