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 H2 : 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 9.668 -1.974 -0.609 1.00 0.00 N ATOM 2 CA ARG A 1 10.215 -2.177 -1.953 1.00 0.00 C ATOM 3 C ARG A 1 11.024 -0.962 -2.406 1.00 0.00 C ATOM 4 O ARG A 1 12.165 -1.094 -2.844 1.00 0.00 O ATOM 5 CB ARG A 1 9.086 -2.464 -2.950 1.00 0.00 C ATOM 6 CG ARG A 1 9.573 -2.747 -4.364 1.00 0.00 C ATOM 7 CD ARG A 1 8.417 -3.085 -5.295 1.00 0.00 C ATOM 8 NE ARG A 1 8.856 -3.301 -6.679 1.00 0.00 N ATOM 9 CZ ARG A 1 9.586 -4.344 -7.091 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.926 -5.310 -6.241 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.960 -4.427 -8.365 1.00 0.00 N ATOM 0 H1 ARG A 1 9.123 -2.813 -0.325 1.00 0.00 H new ATOM 0 HA ARG A 1 10.884 -3.037 -1.919 1.00 0.00 H new ATOM 0 HB2 ARG A 1 8.510 -3.319 -2.596 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.408 -1.611 -2.973 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.107 -1.878 -4.747 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.282 -3.575 -4.347 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.913 -3.981 -4.933 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.686 -2.276 -5.271 1.00 0.00 H new ATOM 0 HE ARG A 1 8.585 -2.607 -7.376 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.630 -5.259 -5.266 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.483 -6.101 -6.564 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.690 -3.697 -9.024 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.517 -5.221 -8.682 1.00 0.00 H new ATOM 25 N ARG A 2 10.429 0.214 -2.267 1.00 0.00 N ATOM 26 CA ARG A 2 11.072 1.477 -2.629 1.00 0.00 C ATOM 27 C ARG A 2 10.392 2.612 -1.887 1.00 0.00 C ATOM 28 O ARG A 2 11.044 3.483 -1.322 1.00 0.00 O ATOM 29 CB ARG A 2 11.000 1.741 -4.142 1.00 0.00 C ATOM 30 CG ARG A 2 12.102 1.076 -4.962 1.00 0.00 C ATOM 31 CD ARG A 2 13.492 1.543 -4.539 1.00 0.00 C ATOM 32 NE ARG A 2 13.940 0.897 -3.304 1.00 0.00 N ATOM 33 CZ ARG A 2 15.042 1.230 -2.634 1.00 0.00 C ATOM 34 NH1 ARG A 2 15.815 2.223 -3.066 1.00 0.00 N ATOM 35 NH2 ARG A 2 15.369 0.570 -1.527 1.00 0.00 N ATOM 0 H ARG A 2 9.484 0.324 -1.899 1.00 0.00 H new ATOM 0 HA ARG A 2 12.124 1.413 -2.351 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.034 1.396 -4.511 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.040 2.817 -4.311 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.034 -0.006 -4.850 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.951 1.298 -6.019 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.203 1.330 -5.337 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.483 2.624 -4.399 1.00 0.00 H new ATOM 0 HE ARG A 2 13.368 0.139 -2.931 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.565 2.733 -3.913 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.658 2.475 -2.550 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.776 -0.190 -1.192 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.212 0.823 -1.012 1.00 0.00 H new ATOM 49 N ILE A 3 9.072 2.571 -1.892 1.00 0.00 N ATOM 50 CA ILE A 3 8.261 3.569 -1.224 1.00 0.00 C ATOM 51 C ILE A 3 6.961 2.912 -0.775 1.00 0.00 C ATOM 52 O ILE A 3 6.533 1.919 -1.371 1.00 0.00 O ATOM 53 CB ILE A 3 7.969 4.776 -2.153 1.00 0.00 C ATOM 54 CG1 ILE A 3 7.261 5.901 -1.390 1.00 0.00 C ATOM 55 CG2 ILE A 3 7.142 4.349 -3.359 1.00 0.00 C ATOM 56 CD1 ILE A 3 8.100 6.511 -0.287 1.00 0.00 C ATOM 0 H ILE A 3 8.533 1.843 -2.360 1.00 0.00 H new ATOM 0 HA ILE A 3 8.804 3.954 -0.361 1.00 0.00 H new ATOM 0 HB ILE A 3 8.926 5.156 -2.511 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.978 6.683 -2.094 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.339 5.511 -0.959 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.951 5.214 -3.994 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.688 3.596 -3.926 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.194 3.931 -3.021 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.533 7.299 0.208 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.361 5.741 0.439 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.011 6.932 -0.713 1.00 0.00 H new ATOM 68 N CYS A 4 6.357 3.435 0.280 1.00 0.00 N ATOM 69 CA CYS A 4 5.118 2.876 0.802 1.00 0.00 C ATOM 70 C CYS A 4 4.006 2.981 -0.245 1.00 0.00 C ATOM 71 O CYS A 4 3.910 3.981 -0.955 1.00 0.00 O ATOM 72 CB CYS A 4 4.698 3.609 2.080 1.00 0.00 C ATOM 73 SG CYS A 4 5.948 3.603 3.410 1.00 0.00 S ATOM 0 H CYS A 4 6.704 4.246 0.792 1.00 0.00 H new ATOM 0 HA CYS A 4 5.287 1.825 1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.460 4.643 1.828 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.782 3.155 2.459 1.00 0.00 H new ATOM 78 N ARG A 5 3.173 1.952 -0.347 1.00 0.00 N ATOM 79 CA ARG A 5 2.089 1.951 -1.316 1.00 0.00 C ATOM 80 C ARG A 5 0.807 1.447 -0.663 1.00 0.00 C ATOM 81 O ARG A 5 0.045 0.675 -1.245 1.00 0.00 O ATOM 82 CB ARG A 5 2.465 1.092 -2.533 1.00 0.00 C ATOM 83 CG ARG A 5 1.523 1.250 -3.717 1.00 0.00 C ATOM 84 CD ARG A 5 1.438 2.700 -4.173 1.00 0.00 C ATOM 85 NE ARG A 5 0.455 2.894 -5.245 1.00 0.00 N ATOM 86 CZ ARG A 5 -0.870 2.788 -5.084 1.00 0.00 C ATOM 87 NH1 ARG A 5 -1.385 2.503 -3.891 1.00 0.00 N ATOM 88 NH2 ARG A 5 -1.680 2.974 -6.123 1.00 0.00 N ATOM 0 H ARG A 5 3.229 1.111 0.228 1.00 0.00 H new ATOM 0 HA ARG A 5 1.918 2.970 -1.663 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.476 1.351 -2.849 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.483 0.044 -2.234 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.867 0.627 -4.543 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.530 0.895 -3.443 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.174 3.330 -3.324 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.418 3.027 -4.520 1.00 0.00 H new ATOM 0 HE ARG A 5 0.804 3.125 -6.175 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.769 2.363 -3.090 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.396 2.424 -3.777 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.291 3.197 -7.039 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.690 2.894 -6.003 1.00 0.00 H new ATOM 102 N CYS A 6 0.578 1.901 0.556 1.00 0.00 N ATOM 103 CA CYS A 6 -0.607 1.522 1.310 1.00 0.00 C ATOM 104 C CYS A 6 -1.857 2.117 0.674 1.00 0.00 C ATOM 105 O CYS A 6 -1.845 3.260 0.216 1.00 0.00 O ATOM 106 CB CYS A 6 -0.466 1.984 2.760 1.00 0.00 C ATOM 107 SG CYS A 6 1.051 1.371 3.565 1.00 0.00 S ATOM 0 H CYS A 6 1.202 2.539 1.050 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.705 0.437 1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.470 3.074 2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.333 1.646 3.328 1.00 0.00 H new ATOM 112 N ILE A 7 -2.926 1.338 0.634 1.00 0.00 N ATOM 113 CA ILE A 7 -4.175 1.788 0.044 1.00 0.00 C ATOM 114 C ILE A 7 -5.364 1.165 0.760 1.00 0.00 C ATOM 115 O ILE A 7 -5.365 -0.028 1.074 1.00 0.00 O ATOM 116 CB ILE A 7 -4.236 1.464 -1.466 1.00 0.00 C ATOM 117 CG1 ILE A 7 -5.606 1.830 -2.050 1.00 0.00 C ATOM 118 CG2 ILE A 7 -3.908 -0.003 -1.722 1.00 0.00 C ATOM 119 CD1 ILE A 7 -5.714 1.608 -3.544 1.00 0.00 C ATOM 0 H ILE A 7 -2.953 0.388 1.005 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.220 2.871 0.161 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.483 2.069 -1.971 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -6.373 1.240 -1.548 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -5.815 2.877 -1.832 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.958 -0.206 -2.792 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.904 -0.220 -1.358 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.628 -0.633 -1.200 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.711 1.889 -3.883 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.971 2.218 -4.057 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.538 0.556 -3.769 1.00 0.00 H new ATOM 131 N CYS A 8 -6.364 1.989 1.016 1.00 0.00 N ATOM 132 CA CYS A 8 -7.571 1.557 1.703 1.00 0.00 C ATOM 133 C CYS A 8 -8.777 2.341 1.198 1.00 0.00 C ATOM 134 O CYS A 8 -8.673 3.529 0.889 1.00 0.00 O ATOM 135 CB CYS A 8 -7.425 1.739 3.218 1.00 0.00 C ATOM 136 SG CYS A 8 -6.136 0.696 3.976 1.00 0.00 S ATOM 0 H CYS A 8 -6.364 2.975 0.755 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.724 0.498 1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.199 2.785 3.427 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.381 1.518 3.693 1.00 0.00 H new ATOM 141 N GLY A 9 -9.915 1.669 1.107 1.00 0.00 N ATOM 142 CA GLY A 9 -11.121 2.310 0.636 1.00 0.00 C ATOM 143 C GLY A 9 -12.369 1.682 1.220 1.00 0.00 C ATOM 144 O GLY A 9 -12.381 1.277 2.379 1.00 0.00 O ATOM 0 H GLY A 9 -10.023 0.685 1.353 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.093 3.368 0.896 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.161 2.250 -0.452 1.00 0.00 H new ATOM 148 N ARG A 10 -13.423 1.603 0.419 1.00 0.00 N ATOM 149 CA ARG A 10 -14.687 1.032 0.856 1.00 0.00 C ATOM 150 C ARG A 10 -14.713 -0.487 0.701 1.00 0.00 C ATOM 151 O ARG A 10 -15.643 -1.041 0.122 1.00 0.00 O ATOM 152 CB ARG A 10 -15.859 1.662 0.092 1.00 0.00 C ATOM 153 CG ARG A 10 -16.369 2.966 0.697 1.00 0.00 C ATOM 154 CD ARG A 10 -15.319 4.068 0.666 1.00 0.00 C ATOM 155 NE ARG A 10 -14.977 4.472 -0.701 1.00 0.00 N ATOM 156 CZ ARG A 10 -14.056 5.391 -1.000 1.00 0.00 C ATOM 157 NH1 ARG A 10 -13.372 5.992 -0.030 1.00 0.00 N ATOM 158 NH2 ARG A 10 -13.819 5.710 -2.270 1.00 0.00 N ATOM 0 H ARG A 10 -13.425 1.931 -0.547 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.791 1.258 1.917 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -15.550 1.848 -0.937 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -16.680 0.946 0.054 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.254 3.295 0.152 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.677 2.790 1.728 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.687 4.933 1.217 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -14.420 3.724 1.177 1.00 0.00 H new ATOM 0 HE ARG A 10 -15.473 4.023 -1.471 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -13.551 5.751 0.945 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.669 6.694 -0.261 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.341 5.252 -3.017 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.115 6.412 -2.497 1.00 0.00 H new ATOM 172 N GLY A 11 -13.696 -1.152 1.227 1.00 0.00 N ATOM 173 CA GLY A 11 -13.638 -2.600 1.144 1.00 0.00 C ATOM 174 C GLY A 11 -12.223 -3.124 1.233 1.00 0.00 C ATOM 175 O GLY A 11 -11.901 -3.931 2.101 1.00 0.00 O ATOM 0 H GLY A 11 -12.910 -0.717 1.710 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.234 -3.032 1.948 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -14.085 -2.926 0.205 1.00 0.00 H new ATOM 179 N ILE A 12 -11.375 -2.655 0.335 1.00 0.00 N ATOM 180 CA ILE A 12 -9.982 -3.069 0.311 1.00 0.00 C ATOM 181 C ILE A 12 -9.147 -2.154 1.199 1.00 0.00 C ATOM 182 O ILE A 12 -9.339 -0.942 1.205 1.00 0.00 O ATOM 183 CB ILE A 12 -9.412 -3.049 -1.126 1.00 0.00 C ATOM 184 CG1 ILE A 12 -10.295 -3.881 -2.063 1.00 0.00 C ATOM 185 CG2 ILE A 12 -7.978 -3.571 -1.144 1.00 0.00 C ATOM 186 CD1 ILE A 12 -9.852 -3.844 -3.511 1.00 0.00 C ATOM 0 H ILE A 12 -11.628 -1.984 -0.391 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.934 -4.091 0.687 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.406 -2.017 -1.478 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.299 -4.916 -1.720 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -11.321 -3.519 -1.997 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.595 -3.549 -2.164 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.354 -2.942 -0.509 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.959 -4.595 -0.772 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -10.524 -4.455 -4.113 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.875 -2.816 -3.872 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.837 -4.234 -3.591 1.00 0.00 H new ATOM 198 N CYS A 13 -8.223 -2.747 1.941 1.00 0.00 N ATOM 199 CA CYS A 13 -7.351 -1.995 2.827 1.00 0.00 C ATOM 200 C CYS A 13 -6.102 -2.808 3.133 1.00 0.00 C ATOM 201 O CYS A 13 -6.170 -3.856 3.771 1.00 0.00 O ATOM 202 CB CYS A 13 -8.085 -1.642 4.127 1.00 0.00 C ATOM 203 SG CYS A 13 -7.170 -0.517 5.235 1.00 0.00 S ATOM 0 H CYS A 13 -8.059 -3.754 1.945 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.060 -1.068 2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.042 -1.184 3.876 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.304 -2.563 4.667 1.00 0.00 H new ATOM 208 N ARG A 14 -4.965 -2.324 2.653 1.00 0.00 N ATOM 209 CA ARG A 14 -3.696 -3.000 2.861 1.00 0.00 C ATOM 210 C ARG A 14 -2.546 -2.001 2.843 1.00 0.00 C ATOM 211 O ARG A 14 -2.489 -1.117 1.985 1.00 0.00 O ATOM 212 CB ARG A 14 -3.479 -4.078 1.796 1.00 0.00 C ATOM 213 CG ARG A 14 -3.610 -3.573 0.367 1.00 0.00 C ATOM 214 CD ARG A 14 -3.344 -4.679 -0.643 1.00 0.00 C ATOM 215 NE ARG A 14 -4.255 -5.813 -0.471 1.00 0.00 N ATOM 216 CZ ARG A 14 -4.245 -6.901 -1.243 1.00 0.00 C ATOM 217 NH1 ARG A 14 -3.373 -7.004 -2.242 1.00 0.00 N ATOM 218 NH2 ARG A 14 -5.109 -7.888 -1.014 1.00 0.00 N ATOM 0 H ARG A 14 -4.898 -1.461 2.114 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.723 -3.480 3.840 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.487 -4.510 1.928 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.200 -4.880 1.954 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.611 -3.171 0.213 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.909 -2.754 0.204 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.448 -4.281 -1.652 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.315 -5.023 -0.541 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.938 -5.768 0.285 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.709 -6.250 -2.420 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.368 -7.837 -2.831 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.779 -7.812 -0.248 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.101 -8.720 -1.604 1.00 0.00 H new ATOM 232 N CYS A 15 -1.632 -2.147 3.784 1.00 0.00 N ATOM 233 CA CYS A 15 -0.486 -1.275 3.872 1.00 0.00 C ATOM 234 C CYS A 15 0.760 -2.045 3.448 1.00 0.00 C ATOM 235 O CYS A 15 1.037 -3.118 3.980 1.00 0.00 O ATOM 236 CB CYS A 15 -0.338 -0.744 5.302 1.00 0.00 C ATOM 237 SG CYS A 15 0.461 0.894 5.448 1.00 0.00 S ATOM 0 H CYS A 15 -1.666 -2.870 4.503 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.620 -0.421 3.207 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.327 -0.689 5.756 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.239 -1.464 5.882 1.00 0.00 H new ATOM 242 N ILE A 16 1.501 -1.507 2.488 1.00 0.00 N ATOM 243 CA ILE A 16 2.702 -2.153 1.999 1.00 0.00 C ATOM 244 C ILE A 16 3.804 -1.119 1.857 1.00 0.00 C ATOM 245 O ILE A 16 3.568 -0.030 1.340 1.00 0.00 O ATOM 246 CB ILE A 16 2.464 -2.833 0.628 1.00 0.00 C ATOM 247 CG1 ILE A 16 1.296 -3.822 0.707 1.00 0.00 C ATOM 248 CG2 ILE A 16 3.728 -3.546 0.157 1.00 0.00 C ATOM 249 CD1 ILE A 16 0.911 -4.421 -0.630 1.00 0.00 C ATOM 0 H ILE A 16 1.286 -0.620 2.033 1.00 0.00 H new ATOM 0 HA ILE A 16 2.989 -2.922 2.716 1.00 0.00 H new ATOM 0 HB ILE A 16 2.211 -2.058 -0.095 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.559 -4.627 1.393 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.430 -3.314 1.130 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.542 -4.018 -0.808 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.538 -2.823 0.057 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.009 -4.307 0.885 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.078 -5.110 -0.493 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.615 -3.625 -1.314 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.763 -4.959 -1.046 1.00 0.00 H new ATOM 261 N CYS A 17 4.997 -1.447 2.316 1.00 0.00 N ATOM 262 CA CYS A 17 6.113 -0.522 2.229 1.00 0.00 C ATOM 263 C CYS A 17 7.424 -1.264 2.403 1.00 0.00 C ATOM 264 O CYS A 17 7.519 -2.185 3.209 1.00 0.00 O ATOM 265 CB CYS A 17 5.991 0.573 3.292 1.00 0.00 C ATOM 266 SG CYS A 17 7.107 1.984 3.016 1.00 0.00 S ATOM 0 H CYS A 17 5.219 -2.343 2.751 1.00 0.00 H new ATOM 0 HA CYS A 17 6.095 -0.056 1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.962 0.933 3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.199 0.142 4.271 1.00 0.00 H new ATOM 271 N GLY A 18 8.430 -0.858 1.643 1.00 0.00 N ATOM 272 CA GLY A 18 9.728 -1.502 1.748 1.00 0.00 C ATOM 273 C GLY A 18 10.435 -1.658 0.421 1.00 0.00 C ATOM 274 O GLY A 18 11.653 -1.508 0.338 1.00 0.00 O ATOM 0 H GLY A 18 8.375 -0.102 0.961 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.359 -0.921 2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.601 -2.486 2.200 1.00 0.00 H new TER 278 GLY A 18