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 H2 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ 180:sc= -0.0182 (180deg=-0.0182) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.986 -0.850 1.160 1.00 0.00 N ATOM 2 CA ARG A 1 13.190 -0.022 1.108 1.00 0.00 C ATOM 3 C ARG A 1 12.944 1.319 0.415 1.00 0.00 C ATOM 4 O ARG A 1 13.594 2.311 0.735 1.00 0.00 O ATOM 5 CB ARG A 1 14.323 -0.782 0.407 1.00 0.00 C ATOM 6 CG ARG A 1 15.649 -0.032 0.384 1.00 0.00 C ATOM 7 CD ARG A 1 16.098 0.360 1.785 1.00 0.00 C ATOM 8 NE ARG A 1 16.338 -0.805 2.639 1.00 0.00 N ATOM 9 CZ ARG A 1 16.608 -0.728 3.943 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.635 0.457 4.550 1.00 0.00 N ATOM 11 NH2 ARG A 1 16.844 -1.834 4.642 1.00 0.00 N ATOM 0 H3 ARG A 1 12.202 -1.748 1.638 1.00 0.00 H new ATOM 0 HA ARG A 1 13.479 0.195 2.136 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.468 -1.740 0.906 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.022 -0.999 -0.618 1.00 0.00 H new ATOM 0 HG2 ARG A 1 16.412 -0.656 -0.082 1.00 0.00 H new ATOM 0 HG3 ARG A 1 15.550 0.863 -0.230 1.00 0.00 H new ATOM 0 HD2 ARG A 1 17.010 0.953 1.719 1.00 0.00 H new ATOM 0 HD3 ARG A 1 15.338 0.993 2.243 1.00 0.00 H new ATOM 0 HE ARG A 1 16.296 -1.730 2.211 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.449 1.307 4.018 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.842 0.515 5.547 1.00 0.00 H new ATOM 0 HH21 ARG A 1 16.819 -2.744 4.181 1.00 0.00 H new ATOM 0 HH22 ARG A 1 17.050 -1.773 5.639 1.00 0.00 H new ATOM 25 N ARG A 2 12.020 1.347 -0.538 1.00 0.00 N ATOM 26 CA ARG A 2 11.723 2.579 -1.258 1.00 0.00 C ATOM 27 C ARG A 2 10.329 2.543 -1.875 1.00 0.00 C ATOM 28 O ARG A 2 9.664 3.570 -1.982 1.00 0.00 O ATOM 29 CB ARG A 2 12.773 2.842 -2.344 1.00 0.00 C ATOM 30 CG ARG A 2 12.876 1.751 -3.399 1.00 0.00 C ATOM 31 CD ARG A 2 13.888 2.115 -4.474 1.00 0.00 C ATOM 32 NE ARG A 2 13.963 1.103 -5.530 1.00 0.00 N ATOM 33 CZ ARG A 2 14.774 1.187 -6.588 1.00 0.00 C ATOM 34 NH1 ARG A 2 15.581 2.234 -6.730 1.00 0.00 N ATOM 35 NH2 ARG A 2 14.776 0.222 -7.503 1.00 0.00 N ATOM 0 H ARG A 2 11.468 0.539 -0.828 1.00 0.00 H new ATOM 0 HA ARG A 2 11.753 3.394 -0.535 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.539 3.786 -2.837 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.746 2.963 -1.869 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.166 0.812 -2.927 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.899 1.590 -3.856 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.619 3.076 -4.913 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.871 2.236 -4.019 1.00 0.00 H new ATOM 0 HE ARG A 2 13.359 0.284 -5.453 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.582 2.976 -6.030 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.199 2.295 -7.539 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.158 -0.583 -7.397 1.00 0.00 H new ATOM 0 HH22 ARG A 2 15.395 0.286 -8.311 1.00 0.00 H new ATOM 49 N ILE A 3 9.884 1.363 -2.283 1.00 0.00 N ATOM 50 CA ILE A 3 8.566 1.231 -2.880 1.00 0.00 C ATOM 51 C ILE A 3 7.537 0.978 -1.792 1.00 0.00 C ATOM 52 O ILE A 3 7.632 0.000 -1.050 1.00 0.00 O ATOM 53 CB ILE A 3 8.511 0.081 -3.905 1.00 0.00 C ATOM 54 CG1 ILE A 3 9.657 0.212 -4.915 1.00 0.00 C ATOM 55 CG2 ILE A 3 7.165 0.073 -4.620 1.00 0.00 C ATOM 56 CD1 ILE A 3 9.738 -0.937 -5.899 1.00 0.00 C ATOM 0 H ILE A 3 10.411 0.493 -2.212 1.00 0.00 H new ATOM 0 HA ILE A 3 8.346 2.161 -3.404 1.00 0.00 H new ATOM 0 HB ILE A 3 8.625 -0.865 -3.375 1.00 0.00 H new ATOM 0 HG12 ILE A 3 9.537 1.144 -5.468 1.00 0.00 H new ATOM 0 HG13 ILE A 3 10.600 0.282 -4.373 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.141 -0.744 -5.341 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.366 -0.062 -3.891 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.024 1.020 -5.141 1.00 0.00 H new ATOM 0 HD11 ILE A 3 10.572 -0.774 -6.581 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.890 -1.870 -5.357 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.810 -0.995 -6.468 1.00 0.00 H new ATOM 68 N CYS A 4 6.570 1.870 -1.695 1.00 0.00 N ATOM 69 CA CYS A 4 5.530 1.765 -0.694 1.00 0.00 C ATOM 70 C CYS A 4 4.192 2.209 -1.272 1.00 0.00 C ATOM 71 O CYS A 4 4.051 3.329 -1.767 1.00 0.00 O ATOM 72 CB CYS A 4 5.897 2.622 0.516 1.00 0.00 C ATOM 73 SG CYS A 4 7.442 2.109 1.337 1.00 0.00 S ATOM 0 H CYS A 4 6.485 2.683 -2.305 1.00 0.00 H new ATOM 0 HA CYS A 4 5.439 0.725 -0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.992 3.661 0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.082 2.583 1.238 1.00 0.00 H new ATOM 78 N ARG A 5 3.207 1.327 -1.205 1.00 0.00 N ATOM 79 CA ARG A 5 1.883 1.632 -1.714 1.00 0.00 C ATOM 80 C ARG A 5 0.814 1.112 -0.760 1.00 0.00 C ATOM 81 O ARG A 5 0.702 -0.094 -0.537 1.00 0.00 O ATOM 82 CB ARG A 5 1.689 1.029 -3.108 1.00 0.00 C ATOM 83 CG ARG A 5 0.493 1.596 -3.868 1.00 0.00 C ATOM 84 CD ARG A 5 0.750 3.018 -4.367 1.00 0.00 C ATOM 85 NE ARG A 5 0.892 3.991 -3.277 1.00 0.00 N ATOM 86 CZ ARG A 5 -0.110 4.395 -2.489 1.00 0.00 C ATOM 87 NH1 ARG A 5 -1.350 3.970 -2.707 1.00 0.00 N ATOM 88 NH2 ARG A 5 0.128 5.239 -1.491 1.00 0.00 N ATOM 0 H ARG A 5 3.301 0.394 -0.803 1.00 0.00 H new ATOM 0 HA ARG A 5 1.786 2.715 -1.790 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.592 1.197 -3.694 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.567 -0.050 -3.012 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.264 0.951 -4.716 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.383 1.593 -3.219 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.655 3.026 -4.974 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.071 3.324 -5.015 1.00 0.00 H new ATOM 0 HE ARG A 5 1.818 4.386 -3.109 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.542 3.332 -3.479 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.110 4.282 -2.102 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.075 5.579 -1.326 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.637 5.547 -0.890 1.00 0.00 H new ATOM 102 N CYS A 6 0.028 2.022 -0.208 1.00 0.00 N ATOM 103 CA CYS A 6 -1.031 1.654 0.719 1.00 0.00 C ATOM 104 C CYS A 6 -2.310 2.411 0.389 1.00 0.00 C ATOM 105 O CYS A 6 -2.273 3.593 0.036 1.00 0.00 O ATOM 106 CB CYS A 6 -0.596 1.932 2.161 1.00 0.00 C ATOM 107 SG CYS A 6 0.906 1.026 2.656 1.00 0.00 S ATOM 0 H CYS A 6 0.103 3.024 -0.386 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.228 0.587 0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.421 3.001 2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.410 1.666 2.835 1.00 0.00 H new ATOM 112 N ILE A 7 -3.434 1.718 0.490 1.00 0.00 N ATOM 113 CA ILE A 7 -4.735 2.300 0.202 1.00 0.00 C ATOM 114 C ILE A 7 -5.806 1.599 1.028 1.00 0.00 C ATOM 115 O ILE A 7 -5.686 0.410 1.330 1.00 0.00 O ATOM 116 CB ILE A 7 -5.076 2.211 -1.307 1.00 0.00 C ATOM 117 CG1 ILE A 7 -6.420 2.883 -1.613 1.00 0.00 C ATOM 118 CG2 ILE A 7 -5.084 0.764 -1.781 1.00 0.00 C ATOM 119 CD1 ILE A 7 -6.419 4.378 -1.374 1.00 0.00 C ATOM 0 H ILE A 7 -3.470 0.739 0.773 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.702 3.356 0.471 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.298 2.746 -1.852 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -6.685 2.690 -2.653 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.194 2.426 -0.997 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.326 0.730 -2.843 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.101 0.323 -1.619 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.831 0.202 -1.221 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -7.402 4.785 -1.611 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.186 4.579 -0.328 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.669 4.848 -2.010 1.00 0.00 H new ATOM 131 N CYS A 8 -6.835 2.336 1.400 1.00 0.00 N ATOM 132 CA CYS A 8 -7.918 1.791 2.200 1.00 0.00 C ATOM 133 C CYS A 8 -9.190 2.591 1.967 1.00 0.00 C ATOM 134 O CYS A 8 -9.152 3.815 1.848 1.00 0.00 O ATOM 135 CB CYS A 8 -7.540 1.806 3.685 1.00 0.00 C ATOM 136 SG CYS A 8 -8.734 0.981 4.795 1.00 0.00 S ATOM 0 H CYS A 8 -6.945 3.321 1.159 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.095 0.758 1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.568 1.327 3.802 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.426 2.842 4.005 1.00 0.00 H new ATOM 141 N GLY A 9 -10.308 1.891 1.892 1.00 0.00 N ATOM 142 CA GLY A 9 -11.580 2.537 1.667 1.00 0.00 C ATOM 143 C GLY A 9 -12.672 1.942 2.523 1.00 0.00 C ATOM 144 O GLY A 9 -12.531 1.837 3.739 1.00 0.00 O ATOM 0 H GLY A 9 -10.357 0.876 1.984 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.490 3.602 1.882 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.853 2.446 0.616 1.00 0.00 H new ATOM 148 N ARG A 10 -13.763 1.550 1.895 1.00 0.00 N ATOM 149 CA ARG A 10 -14.877 0.958 2.604 1.00 0.00 C ATOM 150 C ARG A 10 -15.163 -0.434 2.059 1.00 0.00 C ATOM 151 O ARG A 10 -16.299 -0.770 1.733 1.00 0.00 O ATOM 152 CB ARG A 10 -16.130 1.842 2.524 1.00 0.00 C ATOM 153 CG ARG A 10 -16.103 3.040 3.466 1.00 0.00 C ATOM 154 CD ARG A 10 -15.152 4.128 2.985 1.00 0.00 C ATOM 155 NE ARG A 10 -14.968 5.186 3.982 1.00 0.00 N ATOM 156 CZ ARG A 10 -14.236 5.055 5.096 1.00 0.00 C ATOM 157 NH1 ARG A 10 -13.541 3.942 5.325 1.00 0.00 N ATOM 158 NH2 ARG A 10 -14.179 6.054 5.970 1.00 0.00 N ATOM 0 H ARG A 10 -13.901 1.632 0.888 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.603 0.876 3.656 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -16.245 2.200 1.501 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.006 1.234 2.750 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.108 3.452 3.556 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.803 2.711 4.461 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -14.185 3.684 2.747 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -15.538 4.563 2.063 1.00 0.00 H new ATOM 0 HE ARG A 10 -15.428 6.081 3.817 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -13.563 3.179 4.649 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.987 3.853 6.177 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.692 6.918 5.792 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.622 5.957 6.819 1.00 0.00 H new ATOM 172 N GLY A 11 -14.112 -1.233 1.960 1.00 0.00 N ATOM 173 CA GLY A 11 -14.238 -2.584 1.455 1.00 0.00 C ATOM 174 C GLY A 11 -12.887 -3.180 1.132 1.00 0.00 C ATOM 175 O GLY A 11 -12.578 -4.301 1.528 1.00 0.00 O ATOM 0 H GLY A 11 -13.164 -0.966 2.224 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.744 -3.205 2.194 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -14.860 -2.583 0.560 1.00 0.00 H new ATOM 179 N ILE A 12 -12.073 -2.412 0.423 1.00 0.00 N ATOM 180 CA ILE A 12 -10.739 -2.848 0.053 1.00 0.00 C ATOM 181 C ILE A 12 -9.696 -1.996 0.766 1.00 0.00 C ATOM 182 O ILE A 12 -9.771 -0.767 0.757 1.00 0.00 O ATOM 183 CB ILE A 12 -10.505 -2.755 -1.472 1.00 0.00 C ATOM 184 CG1 ILE A 12 -11.603 -3.504 -2.239 1.00 0.00 C ATOM 185 CG2 ILE A 12 -9.131 -3.299 -1.842 1.00 0.00 C ATOM 186 CD1 ILE A 12 -11.658 -4.989 -1.943 1.00 0.00 C ATOM 0 H ILE A 12 -12.317 -1.479 0.092 1.00 0.00 H new ATOM 0 HA ILE A 12 -10.644 -3.892 0.352 1.00 0.00 H new ATOM 0 HB ILE A 12 -10.546 -1.703 -1.755 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -12.569 -3.060 -1.997 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -11.446 -3.363 -3.308 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.988 -3.224 -2.920 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.361 -2.720 -1.332 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.059 -4.344 -1.539 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -12.459 -5.446 -2.523 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.707 -5.449 -2.212 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -11.847 -5.141 -0.880 1.00 0.00 H new ATOM 198 N CYS A 13 -8.729 -2.669 1.368 1.00 0.00 N ATOM 199 CA CYS A 13 -7.651 -2.013 2.090 1.00 0.00 C ATOM 200 C CYS A 13 -6.408 -2.892 2.087 1.00 0.00 C ATOM 201 O CYS A 13 -6.469 -4.074 2.421 1.00 0.00 O ATOM 202 CB CYS A 13 -8.069 -1.712 3.537 1.00 0.00 C ATOM 203 SG CYS A 13 -9.473 -0.557 3.694 1.00 0.00 S ATOM 0 H CYS A 13 -8.669 -3.687 1.370 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.428 -1.071 1.588 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.329 -2.649 4.029 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.213 -1.298 4.071 1.00 0.00 H new ATOM 208 N ARG A 14 -5.285 -2.307 1.693 1.00 0.00 N ATOM 209 CA ARG A 14 -4.020 -3.019 1.630 1.00 0.00 C ATOM 210 C ARG A 14 -2.868 -2.045 1.843 1.00 0.00 C ATOM 211 O ARG A 14 -2.963 -0.875 1.465 1.00 0.00 O ATOM 212 CB ARG A 14 -3.877 -3.724 0.278 1.00 0.00 C ATOM 213 CG ARG A 14 -3.838 -2.776 -0.910 1.00 0.00 C ATOM 214 CD ARG A 14 -3.789 -3.527 -2.234 1.00 0.00 C ATOM 215 NE ARG A 14 -2.670 -4.475 -2.309 1.00 0.00 N ATOM 216 CZ ARG A 14 -1.377 -4.132 -2.318 1.00 0.00 C ATOM 217 NH1 ARG A 14 -1.016 -2.852 -2.250 1.00 0.00 N ATOM 218 NH2 ARG A 14 -0.444 -5.077 -2.398 1.00 0.00 N ATOM 0 H ARG A 14 -5.227 -1.329 1.409 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.996 -3.772 2.418 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.964 -4.320 0.285 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.709 -4.417 0.151 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.717 -2.132 -0.890 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.966 -2.127 -0.828 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.726 -4.066 -2.376 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.707 -2.810 -3.051 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.895 -5.469 -2.358 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.728 -2.124 -2.190 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.028 -2.600 -2.257 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.716 -6.059 -2.452 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.543 -4.820 -2.405 1.00 0.00 H new ATOM 232 N CYS A 15 -1.788 -2.516 2.443 1.00 0.00 N ATOM 233 CA CYS A 15 -0.641 -1.671 2.696 1.00 0.00 C ATOM 234 C CYS A 15 0.651 -2.441 2.453 1.00 0.00 C ATOM 235 O CYS A 15 0.843 -3.535 2.979 1.00 0.00 O ATOM 236 CB CYS A 15 -0.690 -1.132 4.131 1.00 0.00 C ATOM 237 SG CYS A 15 0.453 0.251 4.478 1.00 0.00 S ATOM 0 H CYS A 15 -1.685 -3.479 2.763 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.668 -0.826 2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.707 -0.805 4.345 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.467 -1.949 4.817 1.00 0.00 H new ATOM 242 N ILE A 16 1.526 -1.851 1.650 1.00 0.00 N ATOM 243 CA ILE A 16 2.808 -2.429 1.311 1.00 0.00 C ATOM 244 C ILE A 16 3.861 -1.329 1.345 1.00 0.00 C ATOM 245 O ILE A 16 3.621 -0.225 0.870 1.00 0.00 O ATOM 246 CB ILE A 16 2.790 -3.088 -0.094 1.00 0.00 C ATOM 247 CG1 ILE A 16 1.859 -4.306 -0.115 1.00 0.00 C ATOM 248 CG2 ILE A 16 4.194 -3.486 -0.533 1.00 0.00 C ATOM 249 CD1 ILE A 16 2.307 -5.441 0.786 1.00 0.00 C ATOM 0 H ILE A 16 1.358 -0.945 1.213 1.00 0.00 H new ATOM 0 HA ILE A 16 3.039 -3.209 2.037 1.00 0.00 H new ATOM 0 HB ILE A 16 2.409 -2.350 -0.800 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.859 -3.991 0.184 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.784 -4.676 -1.138 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.150 -3.945 -1.521 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.828 -2.600 -0.573 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.610 -4.198 0.180 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.596 -6.264 0.715 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.293 -5.785 0.475 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.354 -5.090 1.817 1.00 0.00 H new ATOM 261 N CYS A 17 5.012 -1.631 1.916 1.00 0.00 N ATOM 262 CA CYS A 17 6.085 -0.661 2.020 1.00 0.00 C ATOM 263 C CYS A 17 7.402 -1.387 2.255 1.00 0.00 C ATOM 264 O CYS A 17 7.427 -2.433 2.905 1.00 0.00 O ATOM 265 CB CYS A 17 5.793 0.311 3.171 1.00 0.00 C ATOM 266 SG CYS A 17 6.893 1.765 3.261 1.00 0.00 S ATOM 0 H CYS A 17 5.228 -2.544 2.316 1.00 0.00 H new ATOM 0 HA CYS A 17 6.157 -0.091 1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.764 0.659 3.079 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.861 -0.235 4.112 1.00 0.00 H new ATOM 271 N GLY A 18 8.488 -0.854 1.712 1.00 0.00 N ATOM 272 CA GLY A 18 9.774 -1.496 1.874 1.00 0.00 C ATOM 273 C GLY A 18 10.933 -0.520 1.899 1.00 0.00 C ATOM 274 O GLY A 18 10.887 0.495 2.587 1.00 0.00 O ATOM 0 H GLY A 18 8.500 0.007 1.165 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.771 -2.070 2.801 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.923 -2.205 1.060 1.00 0.00 H new TER 278 GLY A 18