USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 156 hydrogens (28 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 GLY H1 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 5 ABA HN2 : A 5 ABA N : A 4 ARG C :(H bumps) USER MOD NoAdj-H: A 5 ABA H : A 5 ABA N : A 4 ARG C :(H bumps) USER MOD NoAdj-H: A 7 ABA HN2 : A 7 ABA N : A 6 VAL C :(H bumps) USER MOD NoAdj-H: A 7 ABA H : A 7 ABA N : A 6 VAL C :(H bumps) USER MOD NoAdj-H: A 12 ABA HN2 : A 12 ABA N : A 11 VAL C :(H bumps) USER MOD NoAdj-H: A 12 ABA H : A 12 ABA N : A 11 VAL C :(H bumps) USER MOD NoAdj-H: A 14 ABA HN2 : A 14 ABA N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 14 ABA H : A 14 ABA N : A 13 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.279 (180deg=-0.279) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.099 -0.538 0.860 1.00 0.00 N ATOM 2 CA GLY A 1 -12.615 -1.761 0.323 1.00 0.00 C ATOM 3 C GLY A 1 -11.647 -2.463 -0.607 1.00 0.00 C ATOM 4 O GLY A 1 -11.835 -3.641 -0.910 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.808 -0.108 1.487 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.870 -2.431 1.144 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.539 -1.552 -0.216 1.00 0.00 H new ATOM 8 N VAL A 2 -10.601 -1.779 -1.042 1.00 0.00 N ATOM 9 CA VAL A 2 -9.680 -2.368 -2.005 1.00 0.00 C ATOM 10 C VAL A 2 -8.280 -2.540 -1.435 1.00 0.00 C ATOM 11 O VAL A 2 -7.825 -1.744 -0.605 1.00 0.00 O ATOM 12 CB VAL A 2 -9.622 -1.583 -3.355 1.00 0.00 C ATOM 13 CG1 VAL A 2 -10.965 -1.624 -4.065 1.00 0.00 C ATOM 14 CG2 VAL A 2 -9.176 -0.137 -3.147 1.00 0.00 C ATOM 0 H VAL A 2 -10.369 -0.830 -0.750 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.085 -3.357 -2.219 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.880 -2.075 -3.984 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.898 -1.071 -5.002 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -11.235 -2.659 -4.274 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.726 -1.172 -3.430 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.148 0.377 -4.108 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.879 0.369 -2.485 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.182 -0.124 -2.699 1.00 0.00 H new ATOM 24 N CYS A 3 -7.628 -3.588 -1.846 1.00 0.00 N ATOM 25 CA CYS A 3 -6.286 -3.876 -1.422 1.00 0.00 C ATOM 26 C CYS A 3 -5.296 -3.560 -2.534 1.00 0.00 C ATOM 27 O CYS A 3 -5.528 -3.892 -3.715 1.00 0.00 O ATOM 28 CB CYS A 3 -6.179 -5.330 -0.966 1.00 0.00 C ATOM 29 SG CYS A 3 -7.318 -5.768 0.409 1.00 0.00 S ATOM 0 H CYS A 3 -8.016 -4.275 -2.492 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.036 -3.241 -0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.383 -5.982 -1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.154 -5.527 -0.652 1.00 0.00 H new ATOM 34 N ARG A 4 -4.239 -2.856 -2.176 1.00 0.00 N ATOM 35 CA ARG A 4 -3.203 -2.468 -3.106 1.00 0.00 C ATOM 36 C ARG A 4 -1.852 -2.880 -2.542 1.00 0.00 C ATOM 37 O ARG A 4 -1.522 -2.522 -1.415 1.00 0.00 O ATOM 38 CB ARG A 4 -3.191 -0.931 -3.314 1.00 0.00 C ATOM 39 CG ARG A 4 -4.531 -0.290 -3.703 1.00 0.00 C ATOM 40 CD ARG A 4 -5.162 -0.963 -4.907 1.00 0.00 C ATOM 41 NE ARG A 4 -4.264 -1.014 -6.066 1.00 0.00 N ATOM 42 CZ ARG A 4 -4.040 -2.113 -6.799 1.00 0.00 C ATOM 43 NH1 ARG A 4 -4.502 -3.298 -6.386 1.00 0.00 N ATOM 44 NH2 ARG A 4 -3.310 -2.040 -7.907 1.00 0.00 N ATOM 0 H ARG A 4 -4.077 -2.536 -1.221 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.397 -2.958 -4.060 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.842 -0.463 -2.394 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.461 -0.696 -4.088 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.217 -0.345 -2.858 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.376 0.767 -3.920 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.457 -1.977 -4.637 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.071 -0.428 -5.181 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.779 -0.157 -6.331 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.025 -3.365 -5.513 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.331 -4.135 -6.944 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.918 -1.145 -8.202 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.141 -2.878 -8.463 1.00 0.00 H new HETATM 58 N ABA A 5 -1.102 -3.654 -3.286 1.00 0.00 N HETATM 59 CA ABA A 5 0.239 -4.033 -2.881 1.00 0.00 C HETATM 60 C ABA A 5 1.185 -2.917 -3.292 1.00 0.00 C HETATM 61 O ABA A 5 1.632 -2.851 -4.439 1.00 0.00 O HETATM 62 CB ABA A 5 0.645 -5.373 -3.521 1.00 0.00 C HETATM 63 CG ABA A 5 2.004 -5.890 -3.076 1.00 0.00 C HETATM 0 HG3 ABA A 5 2.001 -6.040 -1.996 1.00 0.00 H new HETATM 0 HG2 ABA A 5 2.773 -5.164 -3.339 1.00 0.00 H new HETATM 0 HG1 ABA A 5 2.213 -6.837 -3.573 1.00 0.00 H new HETATM 0 HB3 ABA A 5 0.649 -5.259 -4.605 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -0.111 -6.121 -3.283 1.00 0.00 H new HETATM 0 HA ABA A 5 0.281 -4.173 -1.801 1.00 0.00 H new ATOM 71 N VAL A 6 1.436 -2.022 -2.385 1.00 0.00 N ATOM 72 CA VAL A 6 2.250 -0.874 -2.666 1.00 0.00 C ATOM 73 C VAL A 6 3.683 -1.108 -2.242 1.00 0.00 C ATOM 74 O VAL A 6 3.946 -1.632 -1.152 1.00 0.00 O ATOM 75 CB VAL A 6 1.692 0.434 -2.005 1.00 0.00 C ATOM 76 CG1 VAL A 6 0.322 0.772 -2.560 1.00 0.00 C ATOM 77 CG2 VAL A 6 1.625 0.325 -0.478 1.00 0.00 C ATOM 0 H VAL A 6 1.083 -2.065 -1.429 1.00 0.00 H new ATOM 0 HA VAL A 6 2.221 -0.729 -3.746 1.00 0.00 H new ATOM 0 HB VAL A 6 2.388 1.236 -2.251 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.047 1.683 -2.088 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.393 0.924 -3.637 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.366 -0.048 -2.354 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.233 1.254 -0.064 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.970 -0.501 -0.201 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.624 0.145 -0.082 1.00 0.00 H new HETATM 87 N ABA A 7 4.593 -0.773 -3.110 1.00 0.00 N HETATM 88 CA ABA A 7 5.968 -0.838 -2.813 1.00 0.00 C HETATM 89 C ABA A 7 6.380 0.502 -2.275 1.00 0.00 C HETATM 90 O ABA A 7 6.633 1.443 -3.032 1.00 0.00 O HETATM 91 CB ABA A 7 6.754 -1.179 -4.061 1.00 0.00 C HETATM 92 CG ABA A 7 6.534 -2.584 -4.555 1.00 0.00 C HETATM 0 HG3 ABA A 7 5.479 -2.726 -4.789 1.00 0.00 H new HETATM 0 HG2 ABA A 7 6.833 -3.292 -3.782 1.00 0.00 H new HETATM 0 HG1 ABA A 7 7.131 -2.752 -5.452 1.00 0.00 H new HETATM 0 HB3 ABA A 7 7.816 -1.037 -3.860 1.00 0.00 H new HETATM 0 HB2 ABA A 7 6.483 -0.480 -4.852 1.00 0.00 H new HETATM 0 HA ABA A 7 6.167 -1.615 -2.075 1.00 0.00 H new ATOM 100 N ARG A 8 6.416 0.604 -0.991 1.00 0.00 N ATOM 101 CA ARG A 8 6.725 1.838 -0.354 1.00 0.00 C ATOM 102 C ARG A 8 8.027 1.725 0.379 1.00 0.00 C ATOM 103 O ARG A 8 8.176 0.885 1.242 1.00 0.00 O ATOM 104 CB ARG A 8 5.586 2.259 0.583 1.00 0.00 C ATOM 105 CG ARG A 8 5.870 3.521 1.383 1.00 0.00 C ATOM 106 CD ARG A 8 4.657 3.965 2.182 1.00 0.00 C ATOM 107 NE ARG A 8 3.557 4.405 1.308 1.00 0.00 N ATOM 108 CZ ARG A 8 2.450 5.032 1.722 1.00 0.00 C ATOM 109 NH1 ARG A 8 2.230 5.224 3.018 1.00 0.00 N ATOM 110 NH2 ARG A 8 1.554 5.454 0.833 1.00 0.00 N ATOM 0 H ARG A 8 6.231 -0.168 -0.351 1.00 0.00 H new ATOM 0 HA ARG A 8 6.831 2.614 -1.112 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.683 2.412 -0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.379 1.443 1.275 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.706 3.343 2.059 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.173 4.320 0.706 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.315 3.143 2.810 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.939 4.780 2.849 1.00 0.00 H new ATOM 0 HE ARG A 8 3.646 4.217 0.309 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.907 4.893 3.705 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.384 5.703 3.326 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.712 5.299 -0.163 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.710 5.932 1.147 1.00 0.00 H new ATOM 124 N ARG A 9 8.984 2.521 -0.043 1.00 0.00 N ATOM 125 CA ARG A 9 10.293 2.633 0.585 1.00 0.00 C ATOM 126 C ARG A 9 11.047 1.287 0.521 1.00 0.00 C ATOM 127 O ARG A 9 11.841 0.945 1.406 1.00 0.00 O ATOM 128 CB ARG A 9 10.145 3.157 2.038 1.00 0.00 C ATOM 129 CG ARG A 9 11.416 3.716 2.667 1.00 0.00 C ATOM 130 CD ARG A 9 11.933 4.913 1.879 1.00 0.00 C ATOM 131 NE ARG A 9 13.083 5.549 2.519 1.00 0.00 N ATOM 132 CZ ARG A 9 13.948 6.384 1.909 1.00 0.00 C ATOM 133 NH1 ARG A 9 13.840 6.633 0.592 1.00 0.00 N ATOM 134 NH2 ARG A 9 14.918 6.959 2.615 1.00 0.00 N ATOM 0 H ARG A 9 8.876 3.128 -0.855 1.00 0.00 H new ATOM 0 HA ARG A 9 10.893 3.358 0.035 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.382 3.936 2.049 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.779 2.343 2.664 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.217 4.012 3.697 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.181 2.940 2.701 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.212 4.591 0.876 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.132 5.644 1.768 1.00 0.00 H new ATOM 0 HE ARG A 9 13.244 5.345 3.505 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.100 6.189 0.048 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.498 7.266 0.137 1.00 0.00 H new ATOM 0 HH21 ARG A 9 15.005 6.767 3.613 1.00 0.00 H new ATOM 0 HH22 ARG A 9 15.575 7.592 2.158 1.00 0.00 H new ATOM 148 N GLY A 10 10.780 0.523 -0.522 1.00 0.00 N ATOM 149 CA GLY A 10 11.466 -0.735 -0.705 1.00 0.00 C ATOM 150 C GLY A 10 10.739 -1.920 -0.092 1.00 0.00 C ATOM 151 O GLY A 10 11.186 -3.069 -0.241 1.00 0.00 O ATOM 0 H GLY A 10 10.100 0.751 -1.247 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.600 -0.914 -1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.461 -0.664 -0.266 1.00 0.00 H new ATOM 155 N VAL A 11 9.642 -1.670 0.597 1.00 0.00 N ATOM 156 CA VAL A 11 8.884 -2.748 1.185 1.00 0.00 C ATOM 157 C VAL A 11 7.481 -2.810 0.580 1.00 0.00 C ATOM 158 O VAL A 11 6.775 -1.796 0.498 1.00 0.00 O ATOM 159 CB VAL A 11 8.843 -2.693 2.763 1.00 0.00 C ATOM 160 CG1 VAL A 11 8.199 -1.423 3.297 1.00 0.00 C ATOM 161 CG2 VAL A 11 8.165 -3.927 3.346 1.00 0.00 C ATOM 0 H VAL A 11 9.262 -0.738 0.760 1.00 0.00 H new ATOM 0 HA VAL A 11 9.406 -3.673 0.940 1.00 0.00 H new ATOM 0 HB VAL A 11 9.883 -2.681 3.090 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.201 -1.445 4.387 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.762 -0.556 2.950 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.172 -1.357 2.937 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.154 -3.856 4.434 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.142 -3.989 2.976 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.714 -4.820 3.046 1.00 0.00 H new HETATM 171 N ABA A 12 7.108 -3.972 0.095 1.00 0.00 N HETATM 172 CA ABA A 12 5.794 -4.152 -0.467 1.00 0.00 C HETATM 173 C ABA A 12 4.789 -4.480 0.629 1.00 0.00 C HETATM 174 O ABA A 12 4.941 -5.467 1.377 1.00 0.00 O HETATM 175 CB ABA A 12 5.774 -5.192 -1.616 1.00 0.00 C HETATM 176 CG ABA A 12 6.289 -6.571 -1.255 1.00 0.00 C HETATM 0 HG3 ABA A 12 5.681 -6.988 -0.452 1.00 0.00 H new HETATM 0 HG2 ABA A 12 7.325 -6.497 -0.925 1.00 0.00 H new HETATM 0 HG1 ABA A 12 6.232 -7.221 -2.128 1.00 0.00 H new HETATM 0 HB3 ABA A 12 6.369 -4.806 -2.443 1.00 0.00 H new HETATM 0 HB2 ABA A 12 4.750 -5.288 -1.978 1.00 0.00 H new HETATM 0 HA ABA A 12 5.497 -3.208 -0.924 1.00 0.00 H new ATOM 184 N ARG A 13 3.807 -3.642 0.755 1.00 0.00 N ATOM 185 CA ARG A 13 2.779 -3.787 1.749 1.00 0.00 C ATOM 186 C ARG A 13 1.423 -3.781 1.064 1.00 0.00 C ATOM 187 O ARG A 13 1.124 -2.879 0.282 1.00 0.00 O ATOM 188 CB ARG A 13 2.860 -2.629 2.764 1.00 0.00 C ATOM 189 CG ARG A 13 1.806 -2.665 3.878 1.00 0.00 C ATOM 190 CD ARG A 13 1.975 -3.870 4.792 1.00 0.00 C ATOM 191 NE ARG A 13 0.947 -3.915 5.847 1.00 0.00 N ATOM 192 CZ ARG A 13 1.053 -4.577 7.016 1.00 0.00 C ATOM 193 NH1 ARG A 13 2.206 -5.153 7.363 1.00 0.00 N ATOM 194 NH2 ARG A 13 0.025 -4.603 7.854 1.00 0.00 N ATOM 0 H ARG A 13 3.692 -2.821 0.160 1.00 0.00 H new ATOM 0 HA ARG A 13 2.916 -4.728 2.281 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.850 -2.636 3.221 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.764 -1.687 2.225 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.873 -1.751 4.469 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.811 -2.685 3.434 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.926 -4.784 4.199 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.963 -3.841 5.251 1.00 0.00 H new ATOM 0 HE ARG A 13 0.082 -3.402 5.678 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.013 -5.093 6.742 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.280 -5.653 8.249 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.842 -4.123 7.613 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.102 -5.103 8.740 1.00 0.00 H new HETATM 208 N ABA A 14 0.630 -4.784 1.321 1.00 0.00 N HETATM 209 CA ABA A 14 -0.693 -4.842 0.768 1.00 0.00 C HETATM 210 C ABA A 14 -1.639 -4.101 1.687 1.00 0.00 C HETATM 211 O ABA A 14 -2.075 -4.621 2.721 1.00 0.00 O HETATM 212 CB ABA A 14 -1.146 -6.286 0.538 1.00 0.00 C HETATM 213 CG ABA A 14 -2.491 -6.392 -0.157 1.00 0.00 C HETATM 0 HG3 ABA A 14 -2.436 -5.907 -1.132 1.00 0.00 H new HETATM 0 HG2 ABA A 14 -3.253 -5.903 0.449 1.00 0.00 H new HETATM 0 HG1 ABA A 14 -2.751 -7.442 -0.288 1.00 0.00 H new HETATM 0 HB3 ABA A 14 -1.200 -6.799 1.498 1.00 0.00 H new HETATM 0 HB2 ABA A 14 -0.395 -6.804 -0.059 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.694 -4.362 -0.211 1.00 0.00 H new ATOM 221 N VAL A 15 -1.896 -2.877 1.343 1.00 0.00 N ATOM 222 CA VAL A 15 -2.759 -2.041 2.115 1.00 0.00 C ATOM 223 C VAL A 15 -4.183 -2.158 1.624 1.00 0.00 C ATOM 224 O VAL A 15 -4.458 -2.037 0.435 1.00 0.00 O ATOM 225 CB VAL A 15 -2.298 -0.543 2.142 1.00 0.00 C ATOM 226 CG1 VAL A 15 -0.972 -0.408 2.873 1.00 0.00 C ATOM 227 CG2 VAL A 15 -2.175 0.035 0.734 1.00 0.00 C ATOM 0 H VAL A 15 -1.510 -2.428 0.513 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.705 -2.396 3.144 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.062 0.024 2.674 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.667 0.638 2.882 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.084 -0.763 3.898 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.214 -1.003 2.364 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.853 1.075 0.794 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.442 -0.539 0.168 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.142 -0.017 0.233 1.00 0.00 H new ATOM 237 N CYS A 16 -5.055 -2.450 2.516 1.00 0.00 N ATOM 238 CA CYS A 16 -6.445 -2.542 2.214 1.00 0.00 C ATOM 239 C CYS A 16 -7.136 -1.337 2.792 1.00 0.00 C ATOM 240 O CYS A 16 -7.083 -1.102 4.010 1.00 0.00 O ATOM 241 CB CYS A 16 -7.038 -3.845 2.758 1.00 0.00 C ATOM 242 SG CYS A 16 -6.256 -5.367 2.097 1.00 0.00 S ATOM 0 H CYS A 16 -4.826 -2.636 3.492 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.591 -2.559 1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.946 -3.846 3.844 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.103 -3.869 2.528 1.00 0.00 H new ATOM 247 N ARG A 17 -7.713 -0.544 1.930 1.00 0.00 N ATOM 248 CA ARG A 17 -8.402 0.649 2.322 1.00 0.00 C ATOM 249 C ARG A 17 -9.495 0.937 1.330 1.00 0.00 C ATOM 250 O ARG A 17 -9.354 0.626 0.145 1.00 0.00 O ATOM 251 CB ARG A 17 -7.453 1.856 2.431 1.00 0.00 C ATOM 252 CG ARG A 17 -6.703 2.207 1.141 1.00 0.00 C ATOM 253 CD ARG A 17 -5.974 3.540 1.266 1.00 0.00 C ATOM 254 NE ARG A 17 -4.940 3.545 2.310 1.00 0.00 N ATOM 255 CZ ARG A 17 -4.928 4.355 3.384 1.00 0.00 C ATOM 256 NH1 ARG A 17 -5.957 5.160 3.641 1.00 0.00 N ATOM 257 NH2 ARG A 17 -3.889 4.350 4.207 1.00 0.00 N ATOM 0 H ARG A 17 -7.716 -0.713 0.924 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.828 0.485 3.312 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.030 2.725 2.747 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.723 1.656 3.215 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.986 1.419 0.909 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.407 2.252 0.310 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.514 3.785 0.309 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.700 4.324 1.481 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.171 2.882 2.213 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.766 5.167 3.020 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.936 5.770 4.459 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.098 3.732 4.026 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.880 4.964 5.021 1.00 0.00 H new ATOM 271 N ARG A 18 -10.612 1.447 1.828 1.00 0.00 N ATOM 272 CA ARG A 18 -11.762 1.858 1.004 1.00 0.00 C ATOM 273 C ARG A 18 -12.370 0.621 0.301 1.00 0.00 C ATOM 274 O ARG A 18 -13.044 0.719 -0.734 1.00 0.00 O ATOM 275 CB ARG A 18 -11.331 2.944 -0.016 1.00 0.00 C ATOM 276 CG ARG A 18 -12.472 3.676 -0.714 1.00 0.00 C ATOM 277 CD ARG A 18 -11.949 4.616 -1.780 1.00 0.00 C ATOM 278 NE ARG A 18 -10.994 5.594 -1.235 1.00 0.00 N ATOM 279 CZ ARG A 18 -10.039 6.204 -1.943 1.00 0.00 C ATOM 280 NH1 ARG A 18 -9.983 6.049 -3.257 1.00 0.00 N ATOM 281 NH2 ARG A 18 -9.162 6.990 -1.331 1.00 0.00 N ATOM 0 H ARG A 18 -10.757 1.593 2.827 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.530 2.295 1.642 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.713 3.678 0.500 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -10.704 2.477 -0.775 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.150 2.952 -1.165 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.049 4.239 0.020 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.465 4.038 -2.567 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.785 5.143 -2.240 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.066 5.823 -0.244 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.670 5.463 -3.731 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.253 6.516 -3.795 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.218 7.128 -0.322 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.432 7.456 -1.870 1.00 0.00 H new TER 295 ARG A 18