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+ -174:sc= 0 (180deg=-0.0319) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.926 -1.045 1.550 1.00 0.00 N ATOM 2 CA ARG A 1 13.048 -1.001 0.601 1.00 0.00 C ATOM 3 C ARG A 1 13.075 0.287 -0.222 1.00 0.00 C ATOM 4 O ARG A 1 14.113 0.942 -0.303 1.00 0.00 O ATOM 5 CB ARG A 1 13.035 -2.217 -0.335 1.00 0.00 C ATOM 6 CG ARG A 1 13.343 -3.533 0.363 1.00 0.00 C ATOM 7 CD ARG A 1 14.741 -3.533 0.970 1.00 0.00 C ATOM 8 NE ARG A 1 15.788 -3.310 -0.036 1.00 0.00 N ATOM 9 CZ ARG A 1 16.121 -4.186 -0.990 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.531 -5.377 -1.049 1.00 0.00 N ATOM 11 NH2 ARG A 1 17.061 -3.873 -1.877 1.00 0.00 N ATOM 0 H2 ARG A 1 12.013 -1.889 2.151 1.00 0.00 H new ATOM 0 HA ARG A 1 13.955 -1.025 1.206 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.056 -2.288 -0.809 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.763 -2.059 -1.130 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.606 -3.711 1.146 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.255 -4.353 -0.350 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.803 -2.757 1.733 1.00 0.00 H new ATOM 0 HD3 ARG A 1 14.917 -4.486 1.469 1.00 0.00 H new ATOM 0 HE ARG A 1 16.296 -2.426 -0.005 1.00 0.00 H new ATOM 0 HH11 ARG A 1 14.819 -5.628 -0.363 1.00 0.00 H new ATOM 0 HH12 ARG A 1 15.791 -6.039 -1.780 1.00 0.00 H new ATOM 0 HH21 ARG A 1 17.526 -2.967 -1.829 1.00 0.00 H new ATOM 0 HH22 ARG A 1 17.317 -4.539 -2.606 1.00 0.00 H new ATOM 25 N ARG A 2 11.949 0.641 -0.830 1.00 0.00 N ATOM 26 CA ARG A 2 11.862 1.848 -1.648 1.00 0.00 C ATOM 27 C ARG A 2 10.422 2.082 -2.090 1.00 0.00 C ATOM 28 O ARG A 2 9.966 3.220 -2.177 1.00 0.00 O ATOM 29 CB ARG A 2 12.785 1.725 -2.875 1.00 0.00 C ATOM 30 CG ARG A 2 13.074 3.043 -3.588 1.00 0.00 C ATOM 31 CD ARG A 2 11.963 3.433 -4.555 1.00 0.00 C ATOM 32 NE ARG A 2 12.217 4.722 -5.209 1.00 0.00 N ATOM 33 CZ ARG A 2 13.173 4.935 -6.120 1.00 0.00 C ATOM 34 NH1 ARG A 2 13.953 3.935 -6.525 1.00 0.00 N ATOM 35 NH2 ARG A 2 13.340 6.150 -6.635 1.00 0.00 N ATOM 0 H ARG A 2 11.081 0.109 -0.773 1.00 0.00 H new ATOM 0 HA ARG A 2 12.186 2.701 -1.051 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.730 1.283 -2.559 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.332 1.034 -3.586 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.203 3.833 -2.848 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.014 2.960 -4.133 1.00 0.00 H new ATOM 0 HD2 ARG A 2 11.857 2.658 -5.314 1.00 0.00 H new ATOM 0 HD3 ARG A 2 11.017 3.482 -4.016 1.00 0.00 H new ATOM 0 HE ARG A 2 11.623 5.510 -4.951 1.00 0.00 H new ATOM 0 HH11 ARG A 2 13.824 2.999 -6.140 1.00 0.00 H new ATOM 0 HH12 ARG A 2 14.680 4.105 -7.220 1.00 0.00 H new ATOM 0 HH21 ARG A 2 12.739 6.918 -6.335 1.00 0.00 H new ATOM 0 HH22 ARG A 2 14.069 6.314 -7.330 1.00 0.00 H new ATOM 49 N ILE A 3 9.714 1.001 -2.381 1.00 0.00 N ATOM 50 CA ILE A 3 8.333 1.102 -2.824 1.00 0.00 C ATOM 51 C ILE A 3 7.383 1.097 -1.634 1.00 0.00 C ATOM 52 O ILE A 3 7.449 0.217 -0.774 1.00 0.00 O ATOM 53 CB ILE A 3 7.958 -0.055 -3.776 1.00 0.00 C ATOM 54 CG1 ILE A 3 8.958 -0.136 -4.934 1.00 0.00 C ATOM 55 CG2 ILE A 3 6.540 0.126 -4.304 1.00 0.00 C ATOM 56 CD1 ILE A 3 8.722 -1.309 -5.865 1.00 0.00 C ATOM 0 H ILE A 3 10.072 0.048 -2.319 1.00 0.00 H new ATOM 0 HA ILE A 3 8.238 2.045 -3.363 1.00 0.00 H new ATOM 0 HB ILE A 3 7.998 -0.991 -3.218 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.909 0.788 -5.510 1.00 0.00 H new ATOM 0 HG13 ILE A 3 9.967 -0.205 -4.527 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.293 -0.698 -4.973 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.840 0.138 -3.469 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.472 1.068 -4.848 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.469 -1.299 -6.659 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.801 -2.240 -5.304 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.727 -1.232 -6.302 1.00 0.00 H new ATOM 68 N CYS A 4 6.504 2.085 -1.594 1.00 0.00 N ATOM 69 CA CYS A 4 5.537 2.210 -0.523 1.00 0.00 C ATOM 70 C CYS A 4 4.195 2.669 -1.078 1.00 0.00 C ATOM 71 O CYS A 4 4.062 3.785 -1.574 1.00 0.00 O ATOM 72 CB CYS A 4 6.046 3.194 0.527 1.00 0.00 C ATOM 73 SG CYS A 4 7.521 2.608 1.424 1.00 0.00 S ATOM 0 H CYS A 4 6.443 2.818 -2.301 1.00 0.00 H new ATOM 0 HA CYS A 4 5.401 1.236 -0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.279 4.142 0.042 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.249 3.391 1.244 1.00 0.00 H new ATOM 78 N ARG A 5 3.210 1.790 -0.998 1.00 0.00 N ATOM 79 CA ARG A 5 1.870 2.082 -1.486 1.00 0.00 C ATOM 80 C ARG A 5 0.821 1.545 -0.520 1.00 0.00 C ATOM 81 O ARG A 5 0.847 0.369 -0.155 1.00 0.00 O ATOM 82 CB ARG A 5 1.669 1.491 -2.886 1.00 0.00 C ATOM 83 CG ARG A 5 2.023 0.014 -2.991 1.00 0.00 C ATOM 84 CD ARG A 5 1.866 -0.497 -4.413 1.00 0.00 C ATOM 85 NE ARG A 5 2.700 0.246 -5.362 1.00 0.00 N ATOM 86 CZ ARG A 5 2.773 -0.026 -6.666 1.00 0.00 C ATOM 87 NH1 ARG A 5 2.078 -1.037 -7.178 1.00 0.00 N ATOM 88 NH2 ARG A 5 3.547 0.711 -7.458 1.00 0.00 N ATOM 0 H ARG A 5 3.314 0.859 -0.596 1.00 0.00 H new ATOM 0 HA ARG A 5 1.754 3.164 -1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.628 1.627 -3.180 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.277 2.051 -3.596 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.050 -0.139 -2.660 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.383 -0.563 -2.323 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.130 -1.554 -4.449 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.821 -0.420 -4.712 1.00 0.00 H new ATOM 0 HE ARG A 5 3.260 1.019 -5.003 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.487 -1.607 -6.573 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.136 -1.242 -8.175 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.085 1.485 -7.068 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.602 0.502 -8.455 1.00 0.00 H new ATOM 102 N CYS A 6 -0.103 2.401 -0.111 1.00 0.00 N ATOM 103 CA CYS A 6 -1.156 1.998 0.812 1.00 0.00 C ATOM 104 C CYS A 6 -2.446 2.738 0.498 1.00 0.00 C ATOM 105 O CYS A 6 -2.460 3.963 0.393 1.00 0.00 O ATOM 106 CB CYS A 6 -0.738 2.273 2.258 1.00 0.00 C ATOM 107 SG CYS A 6 0.823 1.466 2.750 1.00 0.00 S ATOM 0 H CYS A 6 -0.146 3.378 -0.402 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.323 0.927 0.693 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.637 3.349 2.397 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.533 1.938 2.924 1.00 0.00 H new ATOM 112 N ILE A 7 -3.527 1.983 0.351 1.00 0.00 N ATOM 113 CA ILE A 7 -4.841 2.544 0.052 1.00 0.00 C ATOM 114 C ILE A 7 -5.916 1.675 0.691 1.00 0.00 C ATOM 115 O ILE A 7 -5.859 0.443 0.609 1.00 0.00 O ATOM 116 CB ILE A 7 -5.126 2.628 -1.469 1.00 0.00 C ATOM 117 CG1 ILE A 7 -3.981 3.320 -2.217 1.00 0.00 C ATOM 118 CG2 ILE A 7 -6.437 3.364 -1.722 1.00 0.00 C ATOM 119 CD1 ILE A 7 -4.160 3.345 -3.722 1.00 0.00 C ATOM 0 H ILE A 7 -3.519 0.967 0.435 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.853 3.557 0.454 1.00 0.00 H new ATOM 0 HB ILE A 7 -5.208 1.609 -1.848 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.889 4.344 -1.854 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.046 2.813 -1.980 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.624 3.415 -2.795 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.254 2.830 -1.236 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.372 4.374 -1.316 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.310 3.851 -4.181 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.221 2.324 -4.098 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.077 3.879 -3.970 1.00 0.00 H new ATOM 131 N CYS A 8 -6.887 2.311 1.321 1.00 0.00 N ATOM 132 CA CYS A 8 -7.972 1.598 1.982 1.00 0.00 C ATOM 133 C CYS A 8 -9.278 2.372 1.859 1.00 0.00 C ATOM 134 O CYS A 8 -9.281 3.602 1.853 1.00 0.00 O ATOM 135 CB CYS A 8 -7.634 1.368 3.458 1.00 0.00 C ATOM 136 SG CYS A 8 -6.165 0.320 3.727 1.00 0.00 S ATOM 0 H CYS A 8 -6.949 3.327 1.390 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.095 0.632 1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.472 2.333 3.938 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.491 0.908 3.949 1.00 0.00 H new ATOM 141 N GLY A 9 -10.381 1.643 1.751 1.00 0.00 N ATOM 142 CA GLY A 9 -11.678 2.272 1.626 1.00 0.00 C ATOM 143 C GLY A 9 -12.769 1.464 2.298 1.00 0.00 C ATOM 144 O GLY A 9 -12.532 0.824 3.319 1.00 0.00 O ATOM 0 H GLY A 9 -10.399 0.623 1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.641 3.268 2.067 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.919 2.399 0.571 1.00 0.00 H new ATOM 148 N ARG A 10 -13.966 1.494 1.726 1.00 0.00 N ATOM 149 CA ARG A 10 -15.102 0.771 2.274 1.00 0.00 C ATOM 150 C ARG A 10 -15.126 -0.688 1.827 1.00 0.00 C ATOM 151 O ARG A 10 -16.144 -1.178 1.342 1.00 0.00 O ATOM 152 CB ARG A 10 -16.420 1.459 1.893 1.00 0.00 C ATOM 153 CG ARG A 10 -16.793 2.636 2.791 1.00 0.00 C ATOM 154 CD ARG A 10 -15.828 3.803 2.639 1.00 0.00 C ATOM 155 NE ARG A 10 -16.157 4.919 3.532 1.00 0.00 N ATOM 156 CZ ARG A 10 -17.240 5.695 3.407 1.00 0.00 C ATOM 157 NH1 ARG A 10 -18.088 5.514 2.397 1.00 0.00 N ATOM 158 NH2 ARG A 10 -17.466 6.664 4.289 1.00 0.00 N ATOM 0 H ARG A 10 -14.174 2.017 0.875 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.992 0.783 3.358 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -16.349 1.810 0.863 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.224 0.723 1.925 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.803 2.968 2.551 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.804 2.309 3.831 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -14.814 3.462 2.846 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -15.842 4.151 1.606 1.00 0.00 H new ATOM 0 HE ARG A 10 -15.517 5.117 4.301 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.915 4.779 1.711 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -18.911 6.110 2.309 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -16.814 6.815 5.059 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -18.291 7.257 4.195 1.00 0.00 H new ATOM 172 N GLY A 11 -14.010 -1.378 1.997 1.00 0.00 N ATOM 173 CA GLY A 11 -13.941 -2.776 1.616 1.00 0.00 C ATOM 174 C GLY A 11 -12.527 -3.228 1.333 1.00 0.00 C ATOM 175 O GLY A 11 -12.023 -4.159 1.956 1.00 0.00 O ATOM 0 H GLY A 11 -13.150 -0.997 2.392 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.362 -3.388 2.413 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -14.556 -2.939 0.731 1.00 0.00 H new ATOM 179 N ILE A 12 -11.881 -2.559 0.393 1.00 0.00 N ATOM 180 CA ILE A 12 -10.516 -2.888 0.028 1.00 0.00 C ATOM 181 C ILE A 12 -9.541 -2.104 0.901 1.00 0.00 C ATOM 182 O ILE A 12 -9.724 -0.912 1.137 1.00 0.00 O ATOM 183 CB ILE A 12 -10.217 -2.588 -1.464 1.00 0.00 C ATOM 184 CG1 ILE A 12 -11.224 -3.287 -2.389 1.00 0.00 C ATOM 185 CG2 ILE A 12 -8.801 -3.020 -1.823 1.00 0.00 C ATOM 186 CD1 ILE A 12 -12.519 -2.524 -2.585 1.00 0.00 C ATOM 0 H ILE A 12 -12.283 -1.782 -0.132 1.00 0.00 H new ATOM 0 HA ILE A 12 -10.391 -3.959 0.186 1.00 0.00 H new ATOM 0 HB ILE A 12 -10.311 -1.512 -1.607 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.758 -3.446 -3.361 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -11.453 -4.271 -1.981 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.609 -2.802 -2.874 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.087 -2.477 -1.203 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -8.692 -4.091 -1.649 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -13.175 -3.085 -3.251 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -13.010 -2.388 -1.622 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -12.304 -1.550 -3.024 1.00 0.00 H new ATOM 198 N CYS A 13 -8.510 -2.788 1.371 1.00 0.00 N ATOM 199 CA CYS A 13 -7.501 -2.174 2.213 1.00 0.00 C ATOM 200 C CYS A 13 -6.202 -2.961 2.136 1.00 0.00 C ATOM 201 O CYS A 13 -6.168 -4.154 2.427 1.00 0.00 O ATOM 202 CB CYS A 13 -7.994 -2.112 3.665 1.00 0.00 C ATOM 203 SG CYS A 13 -6.875 -1.241 4.813 1.00 0.00 S ATOM 0 H CYS A 13 -8.351 -3.777 1.180 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.318 -1.160 1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.966 -1.620 3.684 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.144 -3.129 4.027 1.00 0.00 H new ATOM 208 N ARG A 14 -5.138 -2.282 1.732 1.00 0.00 N ATOM 209 CA ARG A 14 -3.831 -2.898 1.610 1.00 0.00 C ATOM 210 C ARG A 14 -2.746 -1.851 1.816 1.00 0.00 C ATOM 211 O ARG A 14 -2.885 -0.707 1.371 1.00 0.00 O ATOM 212 CB ARG A 14 -3.664 -3.594 0.248 1.00 0.00 C ATOM 213 CG ARG A 14 -3.567 -2.665 -0.961 1.00 0.00 C ATOM 214 CD ARG A 14 -4.885 -1.972 -1.269 1.00 0.00 C ATOM 215 NE ARG A 14 -4.852 -1.274 -2.555 1.00 0.00 N ATOM 216 CZ ARG A 14 -5.828 -0.479 -3.000 1.00 0.00 C ATOM 217 NH1 ARG A 14 -6.870 -0.204 -2.220 1.00 0.00 N ATOM 218 NH2 ARG A 14 -5.748 0.060 -4.212 1.00 0.00 N ATOM 0 H ARG A 14 -5.159 -1.293 1.481 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.739 -3.663 2.381 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.766 -4.210 0.283 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.507 -4.268 0.099 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.799 -1.913 -0.777 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.250 -3.239 -1.832 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.688 -2.709 -1.277 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.114 -1.260 -0.476 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.032 -1.403 -3.148 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.923 -0.601 -1.282 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.615 0.403 -2.560 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.940 -0.133 -4.804 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.495 0.667 -4.550 1.00 0.00 H new ATOM 232 N CYS A 15 -1.680 -2.237 2.494 1.00 0.00 N ATOM 233 CA CYS A 15 -0.585 -1.336 2.765 1.00 0.00 C ATOM 234 C CYS A 15 0.740 -2.075 2.642 1.00 0.00 C ATOM 235 O CYS A 15 0.984 -3.053 3.347 1.00 0.00 O ATOM 236 CB CYS A 15 -0.740 -0.738 4.167 1.00 0.00 C ATOM 237 SG CYS A 15 0.406 0.631 4.552 1.00 0.00 S ATOM 0 H CYS A 15 -1.553 -3.178 2.868 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.597 -0.525 2.036 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.763 -0.379 4.282 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.596 -1.530 4.902 1.00 0.00 H new ATOM 242 N ILE A 16 1.587 -1.603 1.738 1.00 0.00 N ATOM 243 CA ILE A 16 2.886 -2.198 1.508 1.00 0.00 C ATOM 244 C ILE A 16 3.927 -1.094 1.419 1.00 0.00 C ATOM 245 O ILE A 16 3.785 -0.169 0.627 1.00 0.00 O ATOM 246 CB ILE A 16 2.935 -3.040 0.203 1.00 0.00 C ATOM 247 CG1 ILE A 16 1.902 -4.174 0.220 1.00 0.00 C ATOM 248 CG2 ILE A 16 4.329 -3.612 -0.012 1.00 0.00 C ATOM 249 CD1 ILE A 16 0.541 -3.776 -0.317 1.00 0.00 C ATOM 0 H ILE A 16 1.388 -0.797 1.146 1.00 0.00 H new ATOM 0 HA ILE A 16 3.090 -2.870 2.342 1.00 0.00 H new ATOM 0 HB ILE A 16 2.689 -2.373 -0.623 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.284 -5.008 -0.369 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.787 -4.532 1.243 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.344 -4.199 -0.931 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.049 -2.797 -0.090 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.594 -4.251 0.831 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -0.133 -4.632 -0.272 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.136 -2.963 0.285 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.640 -3.447 -1.351 1.00 0.00 H new ATOM 261 N CYS A 17 4.962 -1.189 2.231 1.00 0.00 N ATOM 262 CA CYS A 17 6.011 -0.186 2.239 1.00 0.00 C ATOM 263 C CYS A 17 7.314 -0.802 2.726 1.00 0.00 C ATOM 264 O CYS A 17 7.357 -1.412 3.796 1.00 0.00 O ATOM 265 CB CYS A 17 5.605 0.980 3.151 1.00 0.00 C ATOM 266 SG CYS A 17 6.849 2.307 3.315 1.00 0.00 S ATOM 0 H CYS A 17 5.100 -1.951 2.895 1.00 0.00 H new ATOM 0 HA CYS A 17 6.157 0.189 1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.681 1.415 2.769 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.385 0.585 4.143 1.00 0.00 H new ATOM 271 N GLY A 18 8.368 -0.661 1.935 1.00 0.00 N ATOM 272 CA GLY A 18 9.644 -1.224 2.312 1.00 0.00 C ATOM 273 C GLY A 18 10.651 -1.195 1.182 1.00 0.00 C ATOM 274 O GLY A 18 10.282 -1.304 0.011 1.00 0.00 O ATOM 0 H GLY A 18 8.361 -0.168 1.042 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.043 -0.672 3.163 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.500 -2.254 2.639 1.00 0.00 H new TER 278 GLY A 18