USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 146 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 Single : A 1 ARG N :NH3+ -117:sc= 0.223 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.346 4.101 5.582 1.00 0.00 N ATOM 2 CA ARG A 1 -2.023 4.706 5.680 1.00 0.00 C ATOM 3 C ARG A 1 -1.079 3.859 4.828 1.00 0.00 C ATOM 4 O ARG A 1 -1.447 2.754 4.401 1.00 0.00 O ATOM 5 CB ARG A 1 -1.560 4.760 7.160 1.00 0.00 C ATOM 6 CG ARG A 1 -0.302 5.588 7.397 1.00 0.00 C ATOM 7 CD ARG A 1 0.165 5.537 8.843 1.00 0.00 C ATOM 8 NE ARG A 1 0.525 4.176 9.258 1.00 0.00 N ATOM 9 CZ ARG A 1 1.738 3.777 9.665 1.00 0.00 C ATOM 10 NH1 ARG A 1 2.775 4.608 9.639 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.908 2.532 10.078 1.00 0.00 N ATOM 0 H1 ARG A 1 -4.002 4.772 5.134 1.00 0.00 H new ATOM 0 H2 ARG A 1 -3.290 3.235 5.008 1.00 0.00 H new ATOM 0 H3 ARG A 1 -3.691 3.864 6.534 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.033 5.734 5.318 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.369 5.169 7.766 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.382 3.743 7.510 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.495 5.225 6.748 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.495 6.624 7.117 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.026 6.194 8.969 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.624 5.917 9.492 1.00 0.00 H new ATOM 0 HE ARG A 1 -0.213 3.472 9.235 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.654 5.564 9.306 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.692 4.289 9.952 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.120 1.885 10.085 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.827 2.219 10.390 1.00 0.00 H new ATOM 27 N CYS A 2 0.084 4.360 4.544 1.00 0.00 N ATOM 28 CA CYS A 2 1.042 3.643 3.769 1.00 0.00 C ATOM 29 C CYS A 2 2.331 3.569 4.536 1.00 0.00 C ATOM 30 O CYS A 2 2.664 4.492 5.292 1.00 0.00 O ATOM 31 CB CYS A 2 1.249 4.320 2.421 1.00 0.00 C ATOM 32 SG CYS A 2 2.374 3.427 1.296 1.00 0.00 S ATOM 0 H CYS A 2 0.394 5.283 4.846 1.00 0.00 H new ATOM 0 HA CYS A 2 0.680 2.633 3.579 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.281 4.434 1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.642 5.323 2.588 1.00 0.00 H new ATOM 37 N VAL A 3 3.034 2.480 4.397 1.00 0.00 N ATOM 38 CA VAL A 3 4.273 2.314 5.093 1.00 0.00 C ATOM 39 C VAL A 3 5.312 1.675 4.183 1.00 0.00 C ATOM 40 O VAL A 3 5.002 0.763 3.422 1.00 0.00 O ATOM 41 CB VAL A 3 4.078 1.495 6.416 1.00 0.00 C ATOM 42 CG1 VAL A 3 3.459 0.134 6.149 1.00 0.00 C ATOM 43 CG2 VAL A 3 5.388 1.358 7.195 1.00 0.00 C ATOM 0 H VAL A 3 2.767 1.693 3.805 1.00 0.00 H new ATOM 0 HA VAL A 3 4.640 3.299 5.380 1.00 0.00 H new ATOM 0 HB VAL A 3 3.381 2.058 7.037 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.340 -0.403 7.090 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.484 0.264 5.680 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.108 -0.437 5.485 1.00 0.00 H new ATOM 0 HG21 VAL A 3 5.212 0.784 8.105 1.00 0.00 H new ATOM 0 HG22 VAL A 3 6.126 0.844 6.579 1.00 0.00 H new ATOM 0 HG23 VAL A 3 5.761 2.348 7.457 1.00 0.00 H new ATOM 53 N CYS A 4 6.495 2.206 4.209 1.00 0.00 N ATOM 54 CA CYS A 4 7.587 1.659 3.475 1.00 0.00 C ATOM 55 C CYS A 4 8.542 1.045 4.450 1.00 0.00 C ATOM 56 O CYS A 4 8.910 1.665 5.452 1.00 0.00 O ATOM 57 CB CYS A 4 8.294 2.714 2.640 1.00 0.00 C ATOM 58 SG CYS A 4 7.209 3.631 1.478 1.00 0.00 S ATOM 0 H CYS A 4 6.729 3.040 4.747 1.00 0.00 H new ATOM 0 HA CYS A 4 7.208 0.908 2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.770 3.429 3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.089 2.233 2.070 1.00 0.00 H new ATOM 63 N ARG A 5 8.899 -0.167 4.189 1.00 0.00 N ATOM 64 CA ARG A 5 9.775 -0.921 5.046 1.00 0.00 C ATOM 65 C ARG A 5 10.724 -1.729 4.162 1.00 0.00 C ATOM 66 O ARG A 5 10.279 -2.612 3.413 1.00 0.00 O ATOM 67 CB ARG A 5 8.942 -1.857 5.936 1.00 0.00 C ATOM 68 CG ARG A 5 9.710 -2.465 7.095 1.00 0.00 C ATOM 69 CD ARG A 5 10.045 -1.417 8.157 1.00 0.00 C ATOM 70 NE ARG A 5 8.831 -0.889 8.819 1.00 0.00 N ATOM 71 CZ ARG A 5 8.767 0.221 9.579 1.00 0.00 C ATOM 72 NH1 ARG A 5 9.820 1.013 9.701 1.00 0.00 N ATOM 73 NH2 ARG A 5 7.631 0.545 10.187 1.00 0.00 N ATOM 0 H ARG A 5 8.590 -0.678 3.362 1.00 0.00 H new ATOM 0 HA ARG A 5 10.349 -0.256 5.691 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.091 -1.302 6.331 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.540 -2.661 5.320 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.120 -3.264 7.544 1.00 0.00 H new ATOM 0 HG3 ARG A 5 10.630 -2.917 6.726 1.00 0.00 H new ATOM 0 HD2 ARG A 5 10.703 -1.858 8.906 1.00 0.00 H new ATOM 0 HD3 ARG A 5 10.592 -0.595 7.695 1.00 0.00 H new ATOM 0 HE ARG A 5 7.966 -1.413 8.688 1.00 0.00 H new ATOM 0 HH11 ARG A 5 10.689 0.785 9.217 1.00 0.00 H new ATOM 0 HH12 ARG A 5 9.763 1.852 10.279 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.807 -0.047 10.078 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.582 1.386 10.763 1.00 0.00 H new ATOM 87 N ARG A 6 12.008 -1.374 4.198 1.00 0.00 N ATOM 88 CA ARG A 6 13.066 -2.022 3.398 1.00 0.00 C ATOM 89 C ARG A 6 12.738 -1.935 1.879 1.00 0.00 C ATOM 90 O ARG A 6 12.949 -2.869 1.080 1.00 0.00 O ATOM 91 CB ARG A 6 13.322 -3.475 3.881 1.00 0.00 C ATOM 92 CG ARG A 6 14.485 -4.166 3.188 1.00 0.00 C ATOM 93 CD ARG A 6 14.668 -5.584 3.663 1.00 0.00 C ATOM 94 NE ARG A 6 15.604 -6.319 2.806 1.00 0.00 N ATOM 95 CZ ARG A 6 16.191 -7.481 3.105 1.00 0.00 C ATOM 96 NH1 ARG A 6 16.108 -7.981 4.330 1.00 0.00 N ATOM 97 NH2 ARG A 6 16.900 -8.120 2.179 1.00 0.00 N ATOM 0 H ARG A 6 12.355 -0.619 4.789 1.00 0.00 H new ATOM 0 HA ARG A 6 14.000 -1.481 3.549 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.510 -3.461 4.955 1.00 0.00 H new ATOM 0 HB3 ARG A 6 12.418 -4.063 3.723 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.317 -4.164 2.111 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.400 -3.603 3.369 1.00 0.00 H new ATOM 0 HD2 ARG A 6 15.037 -5.581 4.689 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.704 -6.093 3.673 1.00 0.00 H new ATOM 0 HE ARG A 6 15.827 -5.906 1.900 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.593 -7.478 5.052 1.00 0.00 H new ATOM 0 HH12 ARG A 6 16.559 -8.869 4.550 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.994 -7.723 1.244 1.00 0.00 H new ATOM 0 HH22 ARG A 6 17.350 -9.008 2.403 1.00 0.00 H new ATOM 111 N GLY A 7 12.184 -0.811 1.502 1.00 0.00 N ATOM 112 CA GLY A 7 11.855 -0.561 0.137 1.00 0.00 C ATOM 113 C GLY A 7 10.432 -0.933 -0.215 1.00 0.00 C ATOM 114 O GLY A 7 9.910 -0.505 -1.251 1.00 0.00 O ATOM 0 H GLY A 7 11.952 -0.049 2.138 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.011 0.496 -0.079 1.00 0.00 H new ATOM 0 HA3 GLY A 7 12.538 -1.121 -0.502 1.00 0.00 H new ATOM 118 N VAL A 8 9.792 -1.709 0.642 1.00 0.00 N ATOM 119 CA VAL A 8 8.448 -2.166 0.384 1.00 0.00 C ATOM 120 C VAL A 8 7.432 -1.175 0.906 1.00 0.00 C ATOM 121 O VAL A 8 7.216 -1.068 2.117 1.00 0.00 O ATOM 122 CB VAL A 8 8.193 -3.566 0.992 1.00 0.00 C ATOM 123 CG1 VAL A 8 6.761 -4.032 0.732 1.00 0.00 C ATOM 124 CG2 VAL A 8 9.191 -4.565 0.434 1.00 0.00 C ATOM 0 H VAL A 8 10.188 -2.034 1.524 1.00 0.00 H new ATOM 0 HA VAL A 8 8.336 -2.245 -0.697 1.00 0.00 H new ATOM 0 HB VAL A 8 8.326 -3.498 2.072 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.614 -5.019 1.172 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.062 -3.327 1.181 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.585 -4.084 -0.342 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.004 -5.547 0.868 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.084 -4.620 -0.649 1.00 0.00 H new ATOM 0 HG23 VAL A 8 10.203 -4.246 0.683 1.00 0.00 H new ATOM 134 N CYS A 9 6.851 -0.441 0.003 1.00 0.00 N ATOM 135 CA CYS A 9 5.819 0.505 0.320 1.00 0.00 C ATOM 136 C CYS A 9 4.473 -0.142 0.145 1.00 0.00 C ATOM 137 O CYS A 9 4.029 -0.422 -0.979 1.00 0.00 O ATOM 138 CB CYS A 9 5.928 1.753 -0.549 1.00 0.00 C ATOM 139 SG CYS A 9 7.478 2.694 -0.310 1.00 0.00 S ATOM 0 H CYS A 9 7.083 -0.482 -0.989 1.00 0.00 H new ATOM 0 HA CYS A 9 5.939 0.815 1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.850 1.462 -1.596 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.082 2.406 -0.336 1.00 0.00 H new ATOM 144 N ARG A 10 3.844 -0.402 1.240 1.00 0.00 N ATOM 145 CA ARG A 10 2.570 -1.003 1.246 1.00 0.00 C ATOM 146 C ARG A 10 1.560 0.034 1.661 1.00 0.00 C ATOM 147 O ARG A 10 1.503 0.441 2.830 1.00 0.00 O ATOM 148 CB ARG A 10 2.542 -2.226 2.182 1.00 0.00 C ATOM 149 CG ARG A 10 1.200 -2.956 2.233 1.00 0.00 C ATOM 150 CD ARG A 10 0.774 -3.478 0.861 1.00 0.00 C ATOM 151 NE ARG A 10 1.709 -4.468 0.303 1.00 0.00 N ATOM 152 CZ ARG A 10 1.715 -4.878 -0.981 1.00 0.00 C ATOM 153 NH1 ARG A 10 0.873 -4.342 -1.863 1.00 0.00 N ATOM 154 NH2 ARG A 10 2.564 -5.818 -1.383 1.00 0.00 N ATOM 0 H ARG A 10 4.214 -0.196 2.168 1.00 0.00 H new ATOM 0 HA ARG A 10 2.325 -1.368 0.248 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.312 -2.929 1.863 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.804 -1.902 3.189 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.268 -3.790 2.932 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.435 -2.280 2.616 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.216 -3.927 0.941 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.688 -2.639 0.171 1.00 0.00 H new ATOM 0 HE ARG A 10 2.402 -4.873 0.933 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.219 -3.617 -1.568 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.882 -4.656 -2.833 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.216 -6.234 -0.718 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.563 -6.124 -2.356 1.00 0.00 H new ATOM 168 N CYS A 11 0.848 0.535 0.698 1.00 0.00 N ATOM 169 CA CYS A 11 -0.198 1.458 0.964 1.00 0.00 C ATOM 170 C CYS A 11 -1.478 0.676 0.941 1.00 0.00 C ATOM 171 O CYS A 11 -1.867 0.145 -0.112 1.00 0.00 O ATOM 172 CB CYS A 11 -0.239 2.544 -0.104 1.00 0.00 C ATOM 173 SG CYS A 11 1.370 3.367 -0.468 1.00 0.00 S ATOM 0 H CYS A 11 0.980 0.313 -0.289 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.045 1.946 1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.619 2.106 -1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.954 3.306 0.206 1.00 0.00 H new ATOM 178 N VAL A 12 -2.107 0.567 2.067 1.00 0.00 N ATOM 179 CA VAL A 12 -3.320 -0.202 2.175 1.00 0.00 C ATOM 180 C VAL A 12 -4.495 0.645 1.708 1.00 0.00 C ATOM 181 O VAL A 12 -4.532 1.854 1.932 1.00 0.00 O ATOM 182 CB VAL A 12 -3.536 -0.735 3.631 1.00 0.00 C ATOM 183 CG1 VAL A 12 -3.708 0.391 4.629 1.00 0.00 C ATOM 184 CG2 VAL A 12 -4.705 -1.709 3.702 1.00 0.00 C ATOM 0 H VAL A 12 -1.802 1.003 2.937 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.241 -1.080 1.533 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.631 -1.277 3.905 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.855 -0.025 5.626 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.817 1.019 4.626 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.576 0.991 4.355 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.826 -2.059 4.727 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.617 -1.207 3.380 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.510 -2.560 3.049 1.00 0.00 H new ATOM 194 N CYS A 13 -5.396 0.032 1.012 1.00 0.00 N ATOM 195 CA CYS A 13 -6.552 0.692 0.501 1.00 0.00 C ATOM 196 C CYS A 13 -7.687 0.562 1.495 1.00 0.00 C ATOM 197 O CYS A 13 -7.641 -0.276 2.399 1.00 0.00 O ATOM 198 CB CYS A 13 -6.944 0.034 -0.801 1.00 0.00 C ATOM 199 SG CYS A 13 -5.623 -0.001 -2.053 1.00 0.00 S ATOM 0 H CYS A 13 -5.348 -0.960 0.779 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.339 1.748 0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.261 -0.989 -0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.806 0.558 -1.214 1.00 0.00 H new ATOM 204 N ARG A 14 -8.705 1.364 1.332 1.00 0.00 N ATOM 205 CA ARG A 14 -9.836 1.316 2.212 1.00 0.00 C ATOM 206 C ARG A 14 -10.879 0.428 1.604 1.00 0.00 C ATOM 207 O ARG A 14 -11.694 0.877 0.810 1.00 0.00 O ATOM 208 CB ARG A 14 -10.399 2.709 2.495 1.00 0.00 C ATOM 209 CG ARG A 14 -9.430 3.636 3.215 1.00 0.00 C ATOM 210 CD ARG A 14 -10.071 4.974 3.533 1.00 0.00 C ATOM 211 NE ARG A 14 -11.246 4.844 4.419 1.00 0.00 N ATOM 212 CZ ARG A 14 -11.866 5.874 5.019 1.00 0.00 C ATOM 213 NH1 ARG A 14 -11.418 7.118 4.842 1.00 0.00 N ATOM 214 NH2 ARG A 14 -12.932 5.656 5.794 1.00 0.00 N ATOM 0 H ARG A 14 -8.772 2.062 0.592 1.00 0.00 H new ATOM 0 HA ARG A 14 -9.519 0.911 3.173 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -10.692 3.169 1.551 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -11.303 2.609 3.095 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.092 3.165 4.138 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.547 3.793 2.596 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.334 5.623 4.006 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -10.373 5.458 2.604 1.00 0.00 H new ATOM 0 HE ARG A 14 -11.612 3.907 4.587 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.604 7.288 4.251 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.889 7.899 5.298 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -13.277 4.706 5.931 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -13.401 6.440 6.248 1.00 0.00 H new ATOM 228 N ARG A 15 -10.782 -0.844 1.951 1.00 0.00 N ATOM 229 CA ARG A 15 -11.641 -1.914 1.512 1.00 0.00 C ATOM 230 C ARG A 15 -11.932 -1.854 -0.006 1.00 0.00 C ATOM 231 O ARG A 15 -13.080 -1.757 -0.456 1.00 0.00 O ATOM 232 CB ARG A 15 -12.877 -1.919 2.398 1.00 0.00 C ATOM 233 CG ARG A 15 -13.899 -3.004 2.125 1.00 0.00 C ATOM 234 CD ARG A 15 -15.073 -2.899 3.071 1.00 0.00 C ATOM 235 NE ARG A 15 -14.681 -3.055 4.488 1.00 0.00 N ATOM 236 CZ ARG A 15 -15.472 -2.761 5.535 1.00 0.00 C ATOM 237 NH1 ARG A 15 -16.698 -2.303 5.340 1.00 0.00 N ATOM 238 NH2 ARG A 15 -15.032 -2.941 6.776 1.00 0.00 N ATOM 0 H ARG A 15 -10.054 -1.170 2.586 1.00 0.00 H new ATOM 0 HA ARG A 15 -11.141 -2.876 1.628 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -12.553 -2.008 3.435 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -13.371 -0.952 2.300 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -14.250 -2.926 1.096 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -13.431 -3.983 2.229 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -15.557 -1.932 2.937 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -15.809 -3.662 2.816 1.00 0.00 H new ATOM 0 HE ARG A 15 -13.745 -3.410 4.685 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -17.048 -2.171 4.391 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -17.293 -2.082 6.139 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -14.092 -3.303 6.936 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -15.634 -2.717 7.568 1.00 0.00 H new ATOM 252 N GLY A 16 -10.865 -1.869 -0.775 1.00 0.00 N ATOM 253 CA GLY A 16 -10.976 -1.863 -2.216 1.00 0.00 C ATOM 254 C GLY A 16 -10.985 -0.474 -2.821 1.00 0.00 C ATOM 255 O GLY A 16 -10.931 -0.331 -4.039 1.00 0.00 O ATOM 0 H GLY A 16 -9.907 -1.886 -0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.145 -2.428 -2.638 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -11.891 -2.381 -2.503 1.00 0.00 H new ATOM 259 N VAL A 17 -11.030 0.549 -1.991 1.00 0.00 N ATOM 260 CA VAL A 17 -11.119 1.893 -2.468 1.00 0.00 C ATOM 261 C VAL A 17 -9.871 2.667 -2.082 1.00 0.00 C ATOM 262 O VAL A 17 -9.658 3.023 -0.913 1.00 0.00 O ATOM 263 CB VAL A 17 -12.388 2.622 -1.933 1.00 0.00 C ATOM 264 CG1 VAL A 17 -12.499 4.020 -2.524 1.00 0.00 C ATOM 265 CG2 VAL A 17 -13.645 1.816 -2.240 1.00 0.00 C ATOM 0 H VAL A 17 -11.005 0.462 -0.975 1.00 0.00 H new ATOM 0 HA VAL A 17 -11.200 1.850 -3.554 1.00 0.00 H new ATOM 0 HB VAL A 17 -12.292 2.712 -0.851 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -13.392 4.509 -2.136 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -11.619 4.602 -2.250 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -12.565 3.952 -3.610 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -14.518 2.344 -1.857 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -13.741 1.689 -3.318 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -13.575 0.838 -1.764 1.00 0.00 H new ATOM 275 N CYS A 18 -9.022 2.805 -3.027 1.00 0.00 N ATOM 276 CA CYS A 18 -7.848 3.638 -2.931 1.00 0.00 C ATOM 277 C CYS A 18 -7.578 4.271 -4.289 1.00 0.00 C ATOM 278 O CYS A 18 -8.511 4.892 -4.849 1.00 0.00 O ATOM 279 CB CYS A 18 -6.648 2.820 -2.448 1.00 0.00 C ATOM 280 SG CYS A 18 -6.282 1.318 -3.431 1.00 0.00 S ATOM 281 OXT CYS A 18 -6.455 4.176 -4.809 1.00 0.00 O ATOM 0 H CYS A 18 -9.112 2.333 -3.926 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.016 4.429 -2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.766 3.461 -2.452 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.823 2.524 -1.414 1.00 0.00 H new TER 286 CYS A 18