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 11.851 -0.924 1.524 1.00 0.00 N ATOM 2 CA ARG A 1 12.892 -1.151 0.511 1.00 0.00 C ATOM 3 C ARG A 1 12.910 -0.060 -0.563 1.00 0.00 C ATOM 4 O ARG A 1 13.966 0.502 -0.861 1.00 0.00 O ATOM 5 CB ARG A 1 12.728 -2.534 -0.139 1.00 0.00 C ATOM 6 CG ARG A 1 13.829 -2.889 -1.129 1.00 0.00 C ATOM 7 CD ARG A 1 15.178 -3.059 -0.440 1.00 0.00 C ATOM 8 NE ARG A 1 15.182 -4.172 0.518 1.00 0.00 N ATOM 9 CZ ARG A 1 15.098 -5.465 0.178 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.040 -5.823 -1.102 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.086 -6.400 1.124 1.00 0.00 N ATOM 0 H2 ARG A 1 11.879 -1.689 2.228 1.00 0.00 H new ATOM 0 HA ARG A 1 13.850 -1.112 1.030 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.701 -3.291 0.645 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.767 -2.571 -0.652 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.567 -3.811 -1.648 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.903 -2.108 -1.885 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.948 -3.228 -1.192 1.00 0.00 H new ATOM 0 HD3 ARG A 1 15.437 -2.136 0.079 1.00 0.00 H new ATOM 0 HE ARG A 1 15.254 -3.945 1.510 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.059 -5.111 -1.832 1.00 0.00 H new ATOM 0 HH12 ARG A 1 14.976 -6.810 -1.353 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.141 -6.132 2.107 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.022 -7.385 0.867 1.00 0.00 H new ATOM 25 N ARG A 2 11.752 0.234 -1.141 1.00 0.00 N ATOM 26 CA ARG A 2 11.647 1.251 -2.182 1.00 0.00 C ATOM 27 C ARG A 2 10.188 1.528 -2.522 1.00 0.00 C ATOM 28 O ARG A 2 9.820 2.657 -2.839 1.00 0.00 O ATOM 29 CB ARG A 2 12.402 0.811 -3.442 1.00 0.00 C ATOM 30 CG ARG A 2 12.503 1.890 -4.510 1.00 0.00 C ATOM 31 CD ARG A 2 13.110 3.172 -3.958 1.00 0.00 C ATOM 32 NE ARG A 2 14.387 2.932 -3.281 1.00 0.00 N ATOM 33 CZ ARG A 2 15.124 3.889 -2.715 1.00 0.00 C ATOM 34 NH1 ARG A 2 14.720 5.156 -2.758 1.00 0.00 N ATOM 35 NH2 ARG A 2 16.263 3.578 -2.105 1.00 0.00 N ATOM 0 H ARG A 2 10.869 -0.219 -0.906 1.00 0.00 H new ATOM 0 HA ARG A 2 12.097 2.169 -1.803 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.407 0.498 -3.160 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.904 -0.061 -3.866 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.111 1.527 -5.338 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.511 2.100 -4.911 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.260 3.881 -4.772 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.411 3.632 -3.259 1.00 0.00 H new ATOM 0 HE ARG A 2 14.734 1.974 -3.240 1.00 0.00 H new ATOM 0 HH11 ARG A 2 13.845 5.397 -3.224 1.00 0.00 H new ATOM 0 HH12 ARG A 2 15.285 5.886 -2.325 1.00 0.00 H new ATOM 0 HH21 ARG A 2 16.574 2.607 -2.070 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.826 4.310 -1.672 1.00 0.00 H new ATOM 49 N ILE A 3 9.364 0.494 -2.458 1.00 0.00 N ATOM 50 CA ILE A 3 7.950 0.634 -2.765 1.00 0.00 C ATOM 51 C ILE A 3 7.178 1.035 -1.516 1.00 0.00 C ATOM 52 O ILE A 3 7.380 0.468 -0.445 1.00 0.00 O ATOM 53 CB ILE A 3 7.366 -0.683 -3.330 1.00 0.00 C ATOM 54 CG1 ILE A 3 8.166 -1.133 -4.556 1.00 0.00 C ATOM 55 CG2 ILE A 3 5.894 -0.508 -3.687 1.00 0.00 C ATOM 56 CD1 ILE A 3 7.728 -2.472 -5.113 1.00 0.00 C ATOM 0 H ILE A 3 9.650 -0.450 -2.197 1.00 0.00 H new ATOM 0 HA ILE A 3 7.850 1.411 -3.523 1.00 0.00 H new ATOM 0 HB ILE A 3 7.441 -1.453 -2.563 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.073 -0.377 -5.336 1.00 0.00 H new ATOM 0 HG13 ILE A 3 9.221 -1.188 -4.289 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.502 -1.445 -4.083 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.334 -0.228 -2.795 1.00 0.00 H new ATOM 0 HG23 ILE A 3 5.793 0.274 -4.439 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.340 -2.724 -5.979 1.00 0.00 H new ATOM 0 HD12 ILE A 3 7.847 -3.240 -4.349 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.681 -2.417 -5.412 1.00 0.00 H new ATOM 68 N CYS A 4 6.305 2.020 -1.659 1.00 0.00 N ATOM 69 CA CYS A 4 5.509 2.506 -0.543 1.00 0.00 C ATOM 70 C CYS A 4 4.132 2.918 -1.042 1.00 0.00 C ATOM 71 O CYS A 4 3.932 4.039 -1.506 1.00 0.00 O ATOM 72 CB CYS A 4 6.213 3.686 0.129 1.00 0.00 C ATOM 73 SG CYS A 4 5.572 4.104 1.781 1.00 0.00 S ATOM 0 H CYS A 4 6.129 2.500 -2.541 1.00 0.00 H new ATOM 0 HA CYS A 4 5.394 1.711 0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.276 3.460 0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.123 4.561 -0.514 1.00 0.00 H new ATOM 78 N ARG A 5 3.188 1.993 -0.958 1.00 0.00 N ATOM 79 CA ARG A 5 1.826 2.246 -1.404 1.00 0.00 C ATOM 80 C ARG A 5 0.821 1.648 -0.429 1.00 0.00 C ATOM 81 O ARG A 5 0.929 0.479 -0.054 1.00 0.00 O ATOM 82 CB ARG A 5 1.607 1.689 -2.815 1.00 0.00 C ATOM 83 CG ARG A 5 1.990 0.225 -2.973 1.00 0.00 C ATOM 84 CD ARG A 5 1.788 -0.248 -4.402 1.00 0.00 C ATOM 85 NE ARG A 5 2.222 -1.634 -4.591 1.00 0.00 N ATOM 86 CZ ARG A 5 2.170 -2.280 -5.757 1.00 0.00 C ATOM 87 NH1 ARG A 5 1.691 -1.669 -6.838 1.00 0.00 N ATOM 88 NH2 ARG A 5 2.598 -3.536 -5.842 1.00 0.00 N ATOM 0 H ARG A 5 3.341 1.057 -0.584 1.00 0.00 H new ATOM 0 HA ARG A 5 1.672 3.325 -1.434 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.557 1.809 -3.082 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.186 2.283 -3.522 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.032 0.087 -2.686 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.390 -0.385 -2.298 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.734 -0.159 -4.667 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.343 0.401 -5.080 1.00 0.00 H new ATOM 0 HE ARG A 5 2.586 -2.136 -3.781 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.363 -0.705 -6.776 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.652 -2.165 -7.729 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.966 -4.006 -5.015 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.558 -4.029 -6.734 1.00 0.00 H new ATOM 102 N CYS A 6 -0.154 2.446 -0.026 1.00 0.00 N ATOM 103 CA CYS A 6 -1.174 1.988 0.903 1.00 0.00 C ATOM 104 C CYS A 6 -2.513 2.630 0.574 1.00 0.00 C ATOM 105 O CYS A 6 -2.602 3.843 0.383 1.00 0.00 O ATOM 106 CB CYS A 6 -0.771 2.310 2.344 1.00 0.00 C ATOM 107 SG CYS A 6 0.820 1.572 2.848 1.00 0.00 S ATOM 0 H CYS A 6 -0.261 3.415 -0.328 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.271 0.907 0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.712 3.392 2.461 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.553 1.958 3.017 1.00 0.00 H new ATOM 112 N ILE A 7 -3.546 1.805 0.501 1.00 0.00 N ATOM 113 CA ILE A 7 -4.895 2.262 0.189 1.00 0.00 C ATOM 114 C ILE A 7 -5.895 1.489 1.037 1.00 0.00 C ATOM 115 O ILE A 7 -5.723 0.292 1.267 1.00 0.00 O ATOM 116 CB ILE A 7 -5.245 2.056 -1.307 1.00 0.00 C ATOM 117 CG1 ILE A 7 -4.183 2.690 -2.213 1.00 0.00 C ATOM 118 CG2 ILE A 7 -6.619 2.638 -1.622 1.00 0.00 C ATOM 119 CD1 ILE A 7 -4.394 2.416 -3.687 1.00 0.00 C ATOM 0 H ILE A 7 -3.475 0.799 0.656 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.942 3.329 0.406 1.00 0.00 H new ATOM 0 HB ILE A 7 -5.265 0.984 -1.501 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.177 3.768 -2.051 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.201 2.318 -1.921 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.846 2.484 -2.677 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.373 2.141 -1.012 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.621 3.706 -1.403 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.603 2.897 -4.263 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.370 1.341 -3.864 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.361 2.813 -3.996 1.00 0.00 H new ATOM 131 N CYS A 8 -6.930 2.168 1.503 1.00 0.00 N ATOM 132 CA CYS A 8 -7.945 1.534 2.328 1.00 0.00 C ATOM 133 C CYS A 8 -9.252 2.309 2.240 1.00 0.00 C ATOM 134 O CYS A 8 -9.251 3.539 2.188 1.00 0.00 O ATOM 135 CB CYS A 8 -7.471 1.451 3.781 1.00 0.00 C ATOM 136 SG CYS A 8 -8.502 0.403 4.857 1.00 0.00 S ATOM 0 H CYS A 8 -7.090 3.159 1.324 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.114 0.522 1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.450 1.070 3.795 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.441 2.458 4.198 1.00 0.00 H new ATOM 141 N GLY A 9 -10.359 1.584 2.208 1.00 0.00 N ATOM 142 CA GLY A 9 -11.656 2.215 2.118 1.00 0.00 C ATOM 143 C GLY A 9 -12.784 1.274 2.486 1.00 0.00 C ATOM 144 O GLY A 9 -12.637 0.435 3.371 1.00 0.00 O ATOM 0 H GLY A 9 -10.381 0.565 2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.681 3.083 2.777 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.809 2.581 1.103 1.00 0.00 H new ATOM 148 N ARG A 10 -13.916 1.415 1.808 1.00 0.00 N ATOM 149 CA ARG A 10 -15.083 0.588 2.067 1.00 0.00 C ATOM 150 C ARG A 10 -15.009 -0.754 1.340 1.00 0.00 C ATOM 151 O ARG A 10 -15.956 -1.152 0.665 1.00 0.00 O ATOM 152 CB ARG A 10 -16.371 1.324 1.671 1.00 0.00 C ATOM 153 CG ARG A 10 -16.850 2.348 2.694 1.00 0.00 C ATOM 154 CD ARG A 10 -15.922 3.553 2.779 1.00 0.00 C ATOM 155 NE ARG A 10 -16.377 4.540 3.764 1.00 0.00 N ATOM 156 CZ ARG A 10 -17.469 5.300 3.626 1.00 0.00 C ATOM 157 NH1 ARG A 10 -18.205 5.228 2.519 1.00 0.00 N ATOM 158 NH2 ARG A 10 -17.815 6.144 4.593 1.00 0.00 N ATOM 0 H ARG A 10 -14.049 2.103 1.067 1.00 0.00 H new ATOM 0 HA ARG A 10 -15.098 0.388 3.138 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -16.209 1.828 0.718 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.161 0.590 1.512 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.853 2.682 2.429 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.920 1.875 3.674 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -14.919 3.218 3.041 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -15.854 4.026 1.799 1.00 0.00 H new ATOM 0 HE ARG A 10 -15.823 4.655 4.612 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.937 4.590 1.769 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -19.036 5.811 2.421 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -17.248 6.211 5.438 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -18.647 6.724 4.490 1.00 0.00 H new ATOM 172 N GLY A 11 -13.893 -1.449 1.486 1.00 0.00 N ATOM 173 CA GLY A 11 -13.744 -2.742 0.844 1.00 0.00 C ATOM 174 C GLY A 11 -12.296 -3.123 0.636 1.00 0.00 C ATOM 175 O GLY A 11 -11.848 -4.173 1.092 1.00 0.00 O ATOM 0 H GLY A 11 -13.089 -1.145 2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.233 -3.504 1.451 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -14.254 -2.726 -0.119 1.00 0.00 H new ATOM 179 N ILE A 12 -11.559 -2.264 -0.048 1.00 0.00 N ATOM 180 CA ILE A 12 -10.153 -2.511 -0.310 1.00 0.00 C ATOM 181 C ILE A 12 -9.312 -1.931 0.815 1.00 0.00 C ATOM 182 O ILE A 12 -9.578 -0.828 1.281 1.00 0.00 O ATOM 183 CB ILE A 12 -9.708 -1.888 -1.653 1.00 0.00 C ATOM 184 CG1 ILE A 12 -10.628 -2.352 -2.787 1.00 0.00 C ATOM 185 CG2 ILE A 12 -8.259 -2.251 -1.960 1.00 0.00 C ATOM 186 CD1 ILE A 12 -10.318 -1.715 -4.125 1.00 0.00 C ATOM 0 H ILE A 12 -11.913 -1.388 -0.432 1.00 0.00 H new ATOM 0 HA ILE A 12 -10.009 -3.590 -0.369 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.779 -0.804 -1.570 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.551 -3.435 -2.884 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -11.661 -2.128 -2.519 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.965 -1.803 -2.909 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.614 -1.875 -1.166 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -8.161 -3.335 -2.025 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.011 -2.093 -4.877 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.423 -0.633 -4.046 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.297 -1.960 -4.417 1.00 0.00 H new ATOM 198 N CYS A 13 -8.307 -2.673 1.249 1.00 0.00 N ATOM 199 CA CYS A 13 -7.440 -2.213 2.322 1.00 0.00 C ATOM 200 C CYS A 13 -6.131 -2.995 2.314 1.00 0.00 C ATOM 201 O CYS A 13 -6.090 -4.164 2.692 1.00 0.00 O ATOM 202 CB CYS A 13 -8.144 -2.364 3.674 1.00 0.00 C ATOM 203 SG CYS A 13 -7.447 -1.328 5.000 1.00 0.00 S ATOM 0 H CYS A 13 -8.071 -3.593 0.877 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.216 -1.158 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.198 -2.116 3.551 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.096 -3.409 3.981 1.00 0.00 H new ATOM 208 N ARG A 14 -5.066 -2.335 1.874 1.00 0.00 N ATOM 209 CA ARG A 14 -3.739 -2.935 1.803 1.00 0.00 C ATOM 210 C ARG A 14 -2.680 -1.856 1.988 1.00 0.00 C ATOM 211 O ARG A 14 -2.857 -0.724 1.542 1.00 0.00 O ATOM 212 CB ARG A 14 -3.511 -3.643 0.457 1.00 0.00 C ATOM 213 CG ARG A 14 -4.305 -4.931 0.275 1.00 0.00 C ATOM 214 CD ARG A 14 -3.959 -5.971 1.336 1.00 0.00 C ATOM 215 NE ARG A 14 -2.566 -6.429 1.252 1.00 0.00 N ATOM 216 CZ ARG A 14 -2.078 -7.199 0.272 1.00 0.00 C ATOM 217 NH1 ARG A 14 -2.871 -7.621 -0.710 1.00 0.00 N ATOM 218 NH2 ARG A 14 -0.798 -7.558 0.285 1.00 0.00 N ATOM 0 H ARG A 14 -5.098 -1.366 1.556 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.664 -3.678 2.597 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.769 -2.956 -0.348 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -2.449 -3.869 0.355 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.371 -4.709 0.319 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.106 -5.343 -0.714 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.139 -5.548 2.325 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.625 -6.827 1.230 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.926 -6.140 1.992 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.856 -7.358 -0.719 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.493 -8.208 -1.454 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.189 -7.247 1.041 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.425 -8.145 -0.461 1.00 0.00 H new ATOM 232 N CYS A 15 -1.588 -2.206 2.646 1.00 0.00 N ATOM 233 CA CYS A 15 -0.513 -1.271 2.890 1.00 0.00 C ATOM 234 C CYS A 15 0.829 -1.978 2.743 1.00 0.00 C ATOM 235 O CYS A 15 1.086 -2.974 3.419 1.00 0.00 O ATOM 236 CB CYS A 15 -0.661 -0.672 4.294 1.00 0.00 C ATOM 237 SG CYS A 15 0.436 0.740 4.658 1.00 0.00 S ATOM 0 H CYS A 15 -1.426 -3.140 3.022 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.558 -0.463 2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.694 -0.352 4.428 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.473 -1.456 5.027 1.00 0.00 H new ATOM 242 N ILE A 16 1.673 -1.461 1.857 1.00 0.00 N ATOM 243 CA ILE A 16 2.985 -2.027 1.612 1.00 0.00 C ATOM 244 C ILE A 16 3.991 -0.899 1.463 1.00 0.00 C ATOM 245 O ILE A 16 3.879 -0.077 0.555 1.00 0.00 O ATOM 246 CB ILE A 16 3.011 -2.903 0.331 1.00 0.00 C ATOM 247 CG1 ILE A 16 2.101 -4.131 0.480 1.00 0.00 C ATOM 248 CG2 ILE A 16 4.435 -3.335 0.000 1.00 0.00 C ATOM 249 CD1 ILE A 16 2.557 -5.111 1.543 1.00 0.00 C ATOM 0 H ILE A 16 1.463 -0.639 1.291 1.00 0.00 H new ATOM 0 HA ILE A 16 3.238 -2.665 2.459 1.00 0.00 H new ATOM 0 HB ILE A 16 2.632 -2.298 -0.492 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.092 -3.796 0.719 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.047 -4.649 -0.478 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.429 -3.948 -0.901 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.054 -2.453 -0.165 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.842 -3.914 0.829 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.862 -5.950 1.587 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.554 -5.477 1.297 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.583 -4.611 2.511 1.00 0.00 H new ATOM 261 N CYS A 17 4.965 -0.857 2.352 1.00 0.00 N ATOM 262 CA CYS A 17 5.974 0.182 2.312 1.00 0.00 C ATOM 263 C CYS A 17 7.292 -0.345 2.862 1.00 0.00 C ATOM 264 O CYS A 17 7.361 -0.798 4.005 1.00 0.00 O ATOM 265 CB CYS A 17 5.505 1.391 3.129 1.00 0.00 C ATOM 266 SG CYS A 17 6.590 2.850 3.011 1.00 0.00 S ATOM 0 H CYS A 17 5.078 -1.530 3.110 1.00 0.00 H new ATOM 0 HA CYS A 17 6.127 0.490 1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.504 1.670 2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.425 1.097 4.176 1.00 0.00 H new ATOM 271 N GLY A 18 8.330 -0.303 2.039 1.00 0.00 N ATOM 272 CA GLY A 18 9.625 -0.790 2.457 1.00 0.00 C ATOM 273 C GLY A 18 10.543 -1.061 1.285 1.00 0.00 C ATOM 274 O GLY A 18 10.077 -1.384 0.189 1.00 0.00 O ATOM 0 H GLY A 18 8.296 0.061 1.087 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.090 -0.058 3.118 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.497 -1.705 3.035 1.00 0.00 H new TER 278 GLY A 18