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+ 150:sc= 2.44 (180deg=2.17) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.198 2.891 3.620 1.00 0.00 N ATOM 2 CA ARG A 1 -2.876 3.142 4.199 1.00 0.00 C ATOM 3 C ARG A 1 -1.810 2.294 3.546 1.00 0.00 C ATOM 4 O ARG A 1 -1.707 1.100 3.829 1.00 0.00 O ATOM 5 CB ARG A 1 -2.851 2.879 5.720 1.00 0.00 C ATOM 6 CG ARG A 1 -3.364 4.007 6.600 1.00 0.00 C ATOM 7 CD ARG A 1 -2.504 5.245 6.415 1.00 0.00 C ATOM 8 NE ARG A 1 -2.792 6.297 7.385 1.00 0.00 N ATOM 9 CZ ARG A 1 -2.258 7.518 7.345 1.00 0.00 C ATOM 10 NH1 ARG A 1 -1.486 7.879 6.323 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.511 8.380 8.316 1.00 0.00 N ATOM 0 H1 ARG A 1 -4.929 3.049 4.342 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.355 3.537 2.821 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.249 1.908 3.285 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.665 4.196 4.015 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.444 1.987 5.924 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.825 2.654 6.013 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.400 4.233 6.348 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.351 3.698 7.645 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.454 4.965 6.494 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.654 5.637 5.409 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.443 6.085 8.141 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -1.301 7.221 5.566 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.079 8.814 6.296 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.114 8.110 9.093 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.103 9.315 8.287 1.00 0.00 H new ATOM 27 N CYS A 2 -1.036 2.878 2.668 1.00 0.00 N ATOM 28 CA CYS A 2 0.099 2.185 2.107 1.00 0.00 C ATOM 29 C CYS A 2 1.362 2.796 2.698 1.00 0.00 C ATOM 30 O CYS A 2 1.578 4.005 2.581 1.00 0.00 O ATOM 31 CB CYS A 2 0.127 2.304 0.579 1.00 0.00 C ATOM 32 SG CYS A 2 -1.356 1.678 -0.316 1.00 0.00 S ATOM 0 H CYS A 2 -1.169 3.830 2.325 1.00 0.00 H new ATOM 0 HA CYS A 2 0.031 1.125 2.350 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.265 3.354 0.320 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.001 1.767 0.210 1.00 0.00 H new ATOM 37 N VAL A 3 2.173 1.993 3.345 1.00 0.00 N ATOM 38 CA VAL A 3 3.367 2.491 3.985 1.00 0.00 C ATOM 39 C VAL A 3 4.564 1.799 3.380 1.00 0.00 C ATOM 40 O VAL A 3 4.639 0.565 3.385 1.00 0.00 O ATOM 41 CB VAL A 3 3.343 2.242 5.527 1.00 0.00 C ATOM 42 CG1 VAL A 3 4.588 2.811 6.194 1.00 0.00 C ATOM 43 CG2 VAL A 3 2.085 2.833 6.160 1.00 0.00 C ATOM 0 H VAL A 3 2.027 0.988 3.442 1.00 0.00 H new ATOM 0 HA VAL A 3 3.422 3.568 3.825 1.00 0.00 H new ATOM 0 HB VAL A 3 3.332 1.164 5.685 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.544 2.623 7.267 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.475 2.333 5.778 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.638 3.885 6.016 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.095 2.645 7.234 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.058 3.908 5.980 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.203 2.369 5.719 1.00 0.00 H new ATOM 53 N CYS A 4 5.456 2.558 2.823 1.00 0.00 N ATOM 54 CA CYS A 4 6.641 2.006 2.248 1.00 0.00 C ATOM 55 C CYS A 4 7.838 2.390 3.068 1.00 0.00 C ATOM 56 O CYS A 4 8.121 3.576 3.287 1.00 0.00 O ATOM 57 CB CYS A 4 6.824 2.446 0.815 1.00 0.00 C ATOM 58 SG CYS A 4 5.375 2.150 -0.271 1.00 0.00 S ATOM 0 H CYS A 4 5.383 3.573 2.755 1.00 0.00 H new ATOM 0 HA CYS A 4 6.538 0.921 2.248 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.058 3.511 0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.686 1.926 0.397 1.00 0.00 H new ATOM 63 N ARG A 5 8.515 1.396 3.517 1.00 0.00 N ATOM 64 CA ARG A 5 9.679 1.532 4.334 1.00 0.00 C ATOM 65 C ARG A 5 10.831 0.807 3.668 1.00 0.00 C ATOM 66 O ARG A 5 10.769 -0.419 3.462 1.00 0.00 O ATOM 67 CB ARG A 5 9.426 0.949 5.727 1.00 0.00 C ATOM 68 CG ARG A 5 10.618 1.067 6.649 1.00 0.00 C ATOM 69 CD ARG A 5 10.361 0.443 8.002 1.00 0.00 C ATOM 70 NE ARG A 5 11.535 0.572 8.868 1.00 0.00 N ATOM 71 CZ ARG A 5 11.601 0.216 10.150 1.00 0.00 C ATOM 72 NH1 ARG A 5 10.561 -0.351 10.750 1.00 0.00 N ATOM 73 NH2 ARG A 5 12.710 0.433 10.834 1.00 0.00 N ATOM 0 H ARG A 5 8.269 0.426 3.321 1.00 0.00 H new ATOM 0 HA ARG A 5 9.922 2.589 4.446 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.575 1.459 6.178 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.153 -0.102 5.630 1.00 0.00 H new ATOM 0 HG2 ARG A 5 11.480 0.586 6.188 1.00 0.00 H new ATOM 0 HG3 ARG A 5 10.871 2.119 6.779 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.503 0.924 8.472 1.00 0.00 H new ATOM 0 HD3 ARG A 5 10.109 -0.610 7.879 1.00 0.00 H new ATOM 0 HE ARG A 5 12.377 0.970 8.452 1.00 0.00 H new ATOM 0 HH11 ARG A 5 9.700 -0.518 10.229 1.00 0.00 H new ATOM 0 HH12 ARG A 5 10.623 -0.620 11.732 1.00 0.00 H new ATOM 0 HH21 ARG A 5 13.511 0.872 10.380 1.00 0.00 H new ATOM 0 HH22 ARG A 5 12.765 0.162 11.816 1.00 0.00 H new ATOM 87 N ARG A 6 11.840 1.568 3.280 1.00 0.00 N ATOM 88 CA ARG A 6 13.053 1.060 2.635 1.00 0.00 C ATOM 89 C ARG A 6 12.696 0.318 1.322 1.00 0.00 C ATOM 90 O ARG A 6 13.293 -0.708 0.961 1.00 0.00 O ATOM 91 CB ARG A 6 13.853 0.167 3.621 1.00 0.00 C ATOM 92 CG ARG A 6 15.239 -0.235 3.143 1.00 0.00 C ATOM 93 CD ARG A 6 15.920 -1.160 4.123 1.00 0.00 C ATOM 94 NE ARG A 6 17.185 -1.675 3.591 1.00 0.00 N ATOM 95 CZ ARG A 6 17.418 -2.957 3.282 1.00 0.00 C ATOM 96 NH1 ARG A 6 16.481 -3.890 3.496 1.00 0.00 N ATOM 97 NH2 ARG A 6 18.592 -3.304 2.770 1.00 0.00 N ATOM 0 H ARG A 6 11.845 2.580 3.405 1.00 0.00 H new ATOM 0 HA ARG A 6 13.696 1.897 2.365 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.951 0.696 4.569 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.277 -0.737 3.819 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.161 -0.726 2.173 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.848 0.658 3.001 1.00 0.00 H new ATOM 0 HD2 ARG A 6 16.107 -0.628 5.056 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.258 -1.993 4.358 1.00 0.00 H new ATOM 0 HE ARG A 6 17.943 -1.008 3.446 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.581 -3.626 3.897 1.00 0.00 H new ATOM 0 HH12 ARG A 6 16.667 -4.864 3.257 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.310 -2.596 2.614 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.777 -4.279 2.532 1.00 0.00 H new ATOM 111 N GLY A 7 11.701 0.838 0.631 1.00 0.00 N ATOM 112 CA GLY A 7 11.267 0.264 -0.609 1.00 0.00 C ATOM 113 C GLY A 7 10.196 -0.801 -0.438 1.00 0.00 C ATOM 114 O GLY A 7 9.524 -1.176 -1.408 1.00 0.00 O ATOM 0 H GLY A 7 11.179 1.666 0.918 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.883 1.055 -1.253 1.00 0.00 H new ATOM 0 HA3 GLY A 7 12.126 -0.173 -1.119 1.00 0.00 H new ATOM 118 N VAL A 8 10.011 -1.274 0.776 1.00 0.00 N ATOM 119 CA VAL A 8 9.045 -2.319 1.054 1.00 0.00 C ATOM 120 C VAL A 8 7.712 -1.686 1.405 1.00 0.00 C ATOM 121 O VAL A 8 7.605 -0.961 2.392 1.00 0.00 O ATOM 122 CB VAL A 8 9.510 -3.223 2.221 1.00 0.00 C ATOM 123 CG1 VAL A 8 8.552 -4.390 2.435 1.00 0.00 C ATOM 124 CG2 VAL A 8 10.924 -3.721 1.980 1.00 0.00 C ATOM 0 H VAL A 8 10.523 -0.948 1.596 1.00 0.00 H new ATOM 0 HA VAL A 8 8.946 -2.940 0.164 1.00 0.00 H new ATOM 0 HB VAL A 8 9.507 -2.623 3.131 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.907 -5.005 3.262 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.559 -4.007 2.669 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.505 -4.993 1.528 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.233 -4.355 2.811 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.954 -4.296 1.054 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.601 -2.870 1.901 1.00 0.00 H new ATOM 134 N CYS A 9 6.728 -1.925 0.596 1.00 0.00 N ATOM 135 CA CYS A 9 5.423 -1.363 0.798 1.00 0.00 C ATOM 136 C CYS A 9 4.480 -2.358 1.429 1.00 0.00 C ATOM 137 O CYS A 9 4.336 -3.497 0.958 1.00 0.00 O ATOM 138 CB CYS A 9 4.853 -0.842 -0.519 1.00 0.00 C ATOM 139 SG CYS A 9 5.858 0.467 -1.306 1.00 0.00 S ATOM 0 H CYS A 9 6.805 -2.519 -0.230 1.00 0.00 H new ATOM 0 HA CYS A 9 5.528 -0.526 1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.754 -1.676 -1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.850 -0.456 -0.340 1.00 0.00 H new ATOM 144 N ARG A 10 3.879 -1.947 2.508 1.00 0.00 N ATOM 145 CA ARG A 10 2.879 -2.703 3.195 1.00 0.00 C ATOM 146 C ARG A 10 1.644 -1.853 3.183 1.00 0.00 C ATOM 147 O ARG A 10 1.670 -0.721 3.650 1.00 0.00 O ATOM 148 CB ARG A 10 3.326 -3.028 4.635 1.00 0.00 C ATOM 149 CG ARG A 10 2.277 -3.755 5.482 1.00 0.00 C ATOM 150 CD ARG A 10 1.826 -5.054 4.834 1.00 0.00 C ATOM 151 NE ARG A 10 0.793 -5.732 5.623 1.00 0.00 N ATOM 152 CZ ARG A 10 -0.212 -6.458 5.113 1.00 0.00 C ATOM 153 NH1 ARG A 10 -0.361 -6.569 3.794 1.00 0.00 N ATOM 154 NH2 ARG A 10 -1.070 -7.064 5.924 1.00 0.00 N ATOM 0 H ARG A 10 4.080 -1.048 2.946 1.00 0.00 H new ATOM 0 HA ARG A 10 2.699 -3.664 2.712 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.227 -3.641 4.592 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.597 -2.098 5.136 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.690 -3.966 6.469 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.415 -3.104 5.629 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.441 -4.847 3.835 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.684 -5.716 4.714 1.00 0.00 H new ATOM 0 HE ARG A 10 0.843 -5.645 6.638 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.292 -6.100 3.166 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.128 -7.123 3.412 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.965 -6.977 6.935 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.835 -7.616 5.537 1.00 0.00 H new ATOM 168 N CYS A 11 0.600 -2.338 2.613 1.00 0.00 N ATOM 169 CA CYS A 11 -0.564 -1.534 2.485 1.00 0.00 C ATOM 170 C CYS A 11 -1.812 -2.273 2.897 1.00 0.00 C ATOM 171 O CYS A 11 -1.916 -3.496 2.747 1.00 0.00 O ATOM 172 CB CYS A 11 -0.691 -1.010 1.040 1.00 0.00 C ATOM 173 SG CYS A 11 -2.101 0.125 0.770 1.00 0.00 S ATOM 0 H CYS A 11 0.526 -3.280 2.230 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.457 -0.687 3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.231 -0.495 0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.790 -1.860 0.365 1.00 0.00 H new ATOM 178 N VAL A 12 -2.712 -1.535 3.463 1.00 0.00 N ATOM 179 CA VAL A 12 -4.036 -1.971 3.766 1.00 0.00 C ATOM 180 C VAL A 12 -4.951 -0.976 3.073 1.00 0.00 C ATOM 181 O VAL A 12 -4.750 0.246 3.187 1.00 0.00 O ATOM 182 CB VAL A 12 -4.306 -2.063 5.313 1.00 0.00 C ATOM 183 CG1 VAL A 12 -4.054 -0.741 6.026 1.00 0.00 C ATOM 184 CG2 VAL A 12 -5.714 -2.571 5.600 1.00 0.00 C ATOM 0 H VAL A 12 -2.536 -0.569 3.739 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.210 -2.987 3.411 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.592 -2.785 5.711 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.255 -0.858 7.091 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.015 -0.443 5.883 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.711 0.025 5.615 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.869 -2.623 6.678 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.443 -1.890 5.161 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.838 -3.564 5.167 1.00 0.00 H new ATOM 194 N CYS A 13 -5.873 -1.455 2.304 1.00 0.00 N ATOM 195 CA CYS A 13 -6.671 -0.574 1.509 1.00 0.00 C ATOM 196 C CYS A 13 -8.028 -0.363 2.119 1.00 0.00 C ATOM 197 O CYS A 13 -8.445 -1.092 3.030 1.00 0.00 O ATOM 198 CB CYS A 13 -6.755 -1.090 0.070 1.00 0.00 C ATOM 199 SG CYS A 13 -7.572 -0.001 -1.138 1.00 0.00 S ATOM 0 H CYS A 13 -6.094 -2.446 2.208 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.190 0.404 1.483 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.742 -1.289 -0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.282 -2.044 0.080 1.00 0.00 H new ATOM 204 N ARG A 14 -8.709 0.623 1.623 1.00 0.00 N ATOM 205 CA ARG A 14 -9.999 0.982 2.113 1.00 0.00 C ATOM 206 C ARG A 14 -10.934 1.110 0.933 1.00 0.00 C ATOM 207 O ARG A 14 -11.181 2.204 0.442 1.00 0.00 O ATOM 208 CB ARG A 14 -9.906 2.290 2.923 1.00 0.00 C ATOM 209 CG ARG A 14 -11.183 2.706 3.646 1.00 0.00 C ATOM 210 CD ARG A 14 -11.668 1.602 4.569 1.00 0.00 C ATOM 211 NE ARG A 14 -10.605 1.119 5.463 1.00 0.00 N ATOM 212 CZ ARG A 14 -10.522 -0.133 5.936 1.00 0.00 C ATOM 213 NH1 ARG A 14 -11.502 -0.996 5.702 1.00 0.00 N ATOM 214 NH2 ARG A 14 -9.467 -0.514 6.649 1.00 0.00 N ATOM 0 H ARG A 14 -8.378 1.208 0.856 1.00 0.00 H new ATOM 0 HA ARG A 14 -10.388 0.217 2.785 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -9.110 2.185 3.660 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.612 3.094 2.249 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -11.000 3.613 4.222 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -11.958 2.942 2.917 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -12.503 1.970 5.165 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -12.044 0.771 3.972 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.881 1.781 5.742 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -12.318 -0.707 5.163 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.439 -1.948 6.062 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.714 0.147 6.839 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.410 -1.468 7.006 1.00 0.00 H new ATOM 228 N ARG A 15 -11.383 -0.049 0.462 1.00 0.00 N ATOM 229 CA ARG A 15 -12.269 -0.218 -0.670 1.00 0.00 C ATOM 230 C ARG A 15 -11.957 0.771 -1.831 1.00 0.00 C ATOM 231 O ARG A 15 -12.784 1.620 -2.215 1.00 0.00 O ATOM 232 CB ARG A 15 -13.708 -0.130 -0.170 1.00 0.00 C ATOM 233 CG ARG A 15 -14.791 -0.343 -1.218 1.00 0.00 C ATOM 234 CD ARG A 15 -14.757 -1.765 -1.750 1.00 0.00 C ATOM 235 NE ARG A 15 -15.690 -1.969 -2.852 1.00 0.00 N ATOM 236 CZ ARG A 15 -16.449 -3.047 -3.036 1.00 0.00 C ATOM 237 NH1 ARG A 15 -16.522 -3.996 -2.092 1.00 0.00 N ATOM 238 NH2 ARG A 15 -17.152 -3.172 -4.155 1.00 0.00 N ATOM 0 H ARG A 15 -11.121 -0.939 0.887 1.00 0.00 H new ATOM 0 HA ARG A 15 -12.111 -1.202 -1.112 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -13.843 -0.869 0.620 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -13.855 0.851 0.283 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -15.769 -0.136 -0.783 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -14.652 0.360 -2.039 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -13.747 -2.001 -2.085 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -14.995 -2.458 -0.943 1.00 0.00 H new ATOM 0 HE ARG A 15 -15.768 -1.221 -3.541 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -15.994 -3.895 -1.225 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -17.106 -4.819 -2.240 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -17.109 -2.444 -4.868 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -17.735 -3.996 -4.301 1.00 0.00 H new ATOM 252 N GLY A 16 -10.760 0.686 -2.352 1.00 0.00 N ATOM 253 CA GLY A 16 -10.384 1.540 -3.443 1.00 0.00 C ATOM 254 C GLY A 16 -9.393 2.603 -3.056 1.00 0.00 C ATOM 255 O GLY A 16 -8.504 2.940 -3.843 1.00 0.00 O ATOM 0 H GLY A 16 -10.036 0.039 -2.040 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.959 0.931 -4.241 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -11.278 2.016 -3.846 1.00 0.00 H new ATOM 259 N VAL A 17 -9.503 3.125 -1.853 1.00 0.00 N ATOM 260 CA VAL A 17 -8.604 4.156 -1.439 1.00 0.00 C ATOM 261 C VAL A 17 -7.538 3.543 -0.564 1.00 0.00 C ATOM 262 O VAL A 17 -7.678 3.369 0.645 1.00 0.00 O ATOM 263 CB VAL A 17 -9.313 5.425 -0.822 1.00 0.00 C ATOM 264 CG1 VAL A 17 -10.175 5.107 0.379 1.00 0.00 C ATOM 265 CG2 VAL A 17 -8.301 6.514 -0.491 1.00 0.00 C ATOM 0 H VAL A 17 -10.199 2.851 -1.160 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.122 4.576 -2.322 1.00 0.00 H new ATOM 0 HB VAL A 17 -9.988 5.796 -1.593 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -10.632 6.024 0.752 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -10.956 4.404 0.090 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -9.559 4.664 1.162 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -8.818 7.375 -0.068 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.580 6.133 0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.780 6.815 -1.400 1.00 0.00 H new ATOM 275 N CYS A 18 -6.540 3.094 -1.223 1.00 0.00 N ATOM 276 CA CYS A 18 -5.454 2.405 -0.605 1.00 0.00 C ATOM 277 C CYS A 18 -4.419 3.415 -0.143 1.00 0.00 C ATOM 278 O CYS A 18 -4.284 3.643 1.076 1.00 0.00 O ATOM 279 CB CYS A 18 -4.852 1.406 -1.600 1.00 0.00 C ATOM 280 SG CYS A 18 -6.097 0.375 -2.493 1.00 0.00 S ATOM 281 OXT CYS A 18 -3.786 4.058 -1.002 1.00 0.00 O ATOM 0 H CYS A 18 -6.444 3.193 -2.234 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.804 1.850 0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.259 1.954 -2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.168 0.747 -1.065 1.00 0.00 H new TER 286 CYS A 18