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 3 ABA HN2 : A 3 ABA N : A 2 VAL C :(H bumps) USER MOD NoAdj-H: A 3 ABA H : A 3 ABA N : A 2 VAL 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 16 ABA HN2 : A 16 ABA N : A 15 VAL C :(H bumps) USER MOD NoAdj-H: A 16 ABA H : A 16 ABA N : A 15 VAL C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0375 (180deg=-0.0375) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.491 -2.234 -3.533 1.00 0.00 N ATOM 2 CA GLY A 1 11.292 -3.476 -2.868 1.00 0.00 C ATOM 3 C GLY A 1 10.394 -3.395 -1.641 1.00 0.00 C ATOM 4 O GLY A 1 10.034 -4.429 -1.065 1.00 0.00 O ATOM 0 H2 GLY A 1 12.112 -2.376 -4.355 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.861 -4.187 -3.573 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.262 -3.873 -2.568 1.00 0.00 H new ATOM 8 N VAL A 2 10.033 -2.201 -1.227 1.00 0.00 N ATOM 9 CA VAL A 2 9.162 -2.040 -0.087 1.00 0.00 C ATOM 10 C VAL A 2 7.733 -1.971 -0.581 1.00 0.00 C ATOM 11 O VAL A 2 7.355 -1.032 -1.285 1.00 0.00 O ATOM 12 CB VAL A 2 9.505 -0.772 0.728 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.631 -0.670 1.971 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.975 -0.765 1.109 1.00 0.00 C ATOM 0 H VAL A 2 10.330 -1.328 -1.663 1.00 0.00 H new ATOM 0 HA VAL A 2 9.296 -2.893 0.579 1.00 0.00 H new ATOM 0 HB VAL A 2 9.305 0.097 0.101 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.892 0.231 2.527 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.583 -0.623 1.676 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.791 -1.545 2.601 1.00 0.00 H new ATOM 0 HG21 VAL A 2 11.198 0.135 1.682 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.199 -1.645 1.713 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.585 -0.780 0.206 1.00 0.00 H new HETATM 24 N ABA A 3 6.958 -2.969 -0.247 1.00 0.00 N HETATM 25 CA ABA A 3 5.603 -3.053 -0.708 1.00 0.00 C HETATM 26 C ABA A 3 4.631 -2.764 0.417 1.00 0.00 C HETATM 27 O ABA A 3 4.479 -3.558 1.356 1.00 0.00 O HETATM 28 CB ABA A 3 5.326 -4.440 -1.319 1.00 0.00 C HETATM 29 CG ABA A 3 3.918 -4.606 -1.863 1.00 0.00 C HETATM 0 HG3 ABA A 3 3.741 -3.869 -2.646 1.00 0.00 H new HETATM 0 HG2 ABA A 3 3.197 -4.460 -1.058 1.00 0.00 H new HETATM 0 HG1 ABA A 3 3.803 -5.608 -2.275 1.00 0.00 H new HETATM 0 HB3 ABA A 3 5.503 -5.202 -0.560 1.00 0.00 H new HETATM 0 HB2 ABA A 3 6.039 -4.620 -2.124 1.00 0.00 H new HETATM 0 HA ABA A 3 5.460 -2.299 -1.482 1.00 0.00 H new ATOM 37 N ARG A 4 4.006 -1.636 0.355 1.00 0.00 N ATOM 38 CA ARG A 4 2.975 -1.305 1.302 1.00 0.00 C ATOM 39 C ARG A 4 1.628 -1.435 0.651 1.00 0.00 C ATOM 40 O ARG A 4 1.339 -0.750 -0.334 1.00 0.00 O ATOM 41 CB ARG A 4 3.138 0.098 1.921 1.00 0.00 C ATOM 42 CG ARG A 4 4.242 0.205 2.965 1.00 0.00 C ATOM 43 CD ARG A 4 4.243 1.573 3.659 1.00 0.00 C ATOM 44 NE ARG A 4 2.929 1.903 4.270 1.00 0.00 N ATOM 45 CZ ARG A 4 2.716 2.266 5.555 1.00 0.00 C ATOM 46 NH1 ARG A 4 3.712 2.272 6.444 1.00 0.00 N ATOM 47 NH2 ARG A 4 1.490 2.606 5.944 1.00 0.00 N ATOM 0 H ARG A 4 4.188 -0.917 -0.345 1.00 0.00 H new ATOM 0 HA ARG A 4 3.064 -2.013 2.126 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.340 0.812 1.123 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.193 0.391 2.379 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.114 -0.580 3.710 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.209 0.039 2.489 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.012 1.584 4.431 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.507 2.344 2.935 1.00 0.00 H new ATOM 0 HE ARG A 4 2.111 1.851 3.663 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.652 2.000 6.158 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.532 2.549 7.409 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.720 2.591 5.275 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.320 2.881 6.911 1.00 0.00 H new ATOM 61 N CYS A 5 0.843 -2.355 1.134 1.00 0.00 N ATOM 62 CA CYS A 5 -0.500 -2.499 0.667 1.00 0.00 C ATOM 63 C CYS A 5 -1.411 -1.671 1.510 1.00 0.00 C ATOM 64 O CYS A 5 -1.565 -1.898 2.721 1.00 0.00 O ATOM 65 CB CYS A 5 -0.943 -3.950 0.599 1.00 0.00 C ATOM 66 SG CYS A 5 -0.019 -4.943 -0.630 1.00 0.00 S ATOM 0 H CYS A 5 1.116 -3.020 1.857 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.545 -2.136 -0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.824 -4.404 1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.005 -3.986 0.358 1.00 0.00 H new ATOM 71 N VAL A 6 -1.968 -0.695 0.887 1.00 0.00 N ATOM 72 CA VAL A 6 -2.828 0.248 1.523 1.00 0.00 C ATOM 73 C VAL A 6 -4.237 -0.143 1.178 1.00 0.00 C ATOM 74 O VAL A 6 -4.654 -0.065 0.020 1.00 0.00 O ATOM 75 CB VAL A 6 -2.594 1.672 0.979 1.00 0.00 C ATOM 76 CG1 VAL A 6 -3.233 2.721 1.866 1.00 0.00 C ATOM 77 CG2 VAL A 6 -1.123 1.963 0.712 1.00 0.00 C ATOM 0 H VAL A 6 -1.836 -0.522 -0.110 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.637 0.246 2.596 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.092 1.723 0.011 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.047 3.711 1.450 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.308 2.546 1.920 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.805 2.661 2.867 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.016 2.979 0.331 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.558 1.862 1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.740 1.257 -0.025 1.00 0.00 H new HETATM 87 N ABA A 7 -4.936 -0.585 2.145 1.00 0.00 N HETATM 88 CA ABA A 7 -6.281 -1.050 1.970 1.00 0.00 C HETATM 89 C ABA A 7 -7.246 0.027 2.392 1.00 0.00 C HETATM 90 O ABA A 7 -7.304 0.397 3.573 1.00 0.00 O HETATM 91 CB ABA A 7 -6.510 -2.324 2.772 1.00 0.00 C HETATM 92 CG ABA A 7 -5.647 -3.488 2.335 1.00 0.00 C HETATM 0 HG3 ABA A 7 -4.595 -3.223 2.445 1.00 0.00 H new HETATM 0 HG2 ABA A 7 -5.854 -3.723 1.291 1.00 0.00 H new HETATM 0 HG1 ABA A 7 -5.869 -4.358 2.954 1.00 0.00 H new HETATM 0 HB3 ABA A 7 -7.558 -2.610 2.689 1.00 0.00 H new HETATM 0 HB2 ABA A 7 -6.319 -2.118 3.825 1.00 0.00 H new HETATM 0 HA ABA A 7 -6.448 -1.280 0.918 1.00 0.00 H new ATOM 100 N ARG A 8 -7.974 0.539 1.452 1.00 0.00 N ATOM 101 CA ARG A 8 -8.887 1.608 1.702 1.00 0.00 C ATOM 102 C ARG A 8 -10.243 1.359 1.067 1.00 0.00 C ATOM 103 O ARG A 8 -10.390 1.368 -0.161 1.00 0.00 O ATOM 104 CB ARG A 8 -8.296 2.952 1.251 1.00 0.00 C ATOM 105 CG ARG A 8 -7.769 2.977 -0.180 1.00 0.00 C ATOM 106 CD ARG A 8 -7.340 4.371 -0.595 1.00 0.00 C ATOM 107 NE ARG A 8 -6.289 4.920 0.267 1.00 0.00 N ATOM 108 CZ ARG A 8 -5.549 5.996 -0.025 1.00 0.00 C ATOM 109 NH1 ARG A 8 -5.747 6.654 -1.167 1.00 0.00 N ATOM 110 NH2 ARG A 8 -4.629 6.416 0.828 1.00 0.00 N ATOM 0 H ARG A 8 -7.952 0.225 0.482 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.046 1.654 2.779 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.062 3.721 1.354 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.483 3.219 1.926 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.924 2.295 -0.269 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.542 2.617 -0.859 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.983 4.345 -1.625 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.205 5.034 -0.574 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.109 4.448 1.153 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.464 6.338 -1.820 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.182 7.474 -1.388 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.484 5.920 1.707 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.064 7.236 0.606 1.00 0.00 H new ATOM 124 N ARG A 9 -11.213 1.088 1.922 1.00 0.00 N ATOM 125 CA ARG A 9 -12.622 0.919 1.568 1.00 0.00 C ATOM 126 C ARG A 9 -12.805 -0.138 0.459 1.00 0.00 C ATOM 127 O ARG A 9 -13.502 0.079 -0.543 1.00 0.00 O ATOM 128 CB ARG A 9 -13.229 2.285 1.182 1.00 0.00 C ATOM 129 CG ARG A 9 -14.744 2.329 1.125 1.00 0.00 C ATOM 130 CD ARG A 9 -15.223 3.698 0.698 1.00 0.00 C ATOM 131 NE ARG A 9 -16.686 3.804 0.713 1.00 0.00 N ATOM 132 CZ ARG A 9 -17.387 4.814 0.180 1.00 0.00 C ATOM 133 NH1 ARG A 9 -16.764 5.796 -0.457 1.00 0.00 N ATOM 134 NH2 ARG A 9 -18.711 4.829 0.274 1.00 0.00 N ATOM 0 H ARG A 9 -11.040 0.974 2.921 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.162 0.542 2.437 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.887 3.031 1.899 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.837 2.576 0.208 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -15.109 1.576 0.426 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -15.157 2.082 2.103 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.799 4.452 1.361 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.855 3.913 -0.305 1.00 0.00 H new ATOM 0 HE ARG A 9 -17.209 3.053 1.163 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.748 5.784 -0.543 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.301 6.563 -0.861 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -19.197 4.071 0.753 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -19.242 5.599 -0.132 1.00 0.00 H new ATOM 148 N GLY A 10 -12.138 -1.254 0.639 1.00 0.00 N ATOM 149 CA GLY A 10 -12.239 -2.353 -0.259 1.00 0.00 C ATOM 150 C GLY A 10 -11.217 -2.334 -1.377 1.00 0.00 C ATOM 151 O GLY A 10 -11.046 -3.340 -2.092 1.00 0.00 O ATOM 0 H GLY A 10 -11.507 -1.414 1.424 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.129 -3.280 0.304 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.238 -2.362 -0.695 1.00 0.00 H new ATOM 155 N VAL A 11 -10.537 -1.223 -1.548 1.00 0.00 N ATOM 156 CA VAL A 11 -9.549 -1.113 -2.598 1.00 0.00 C ATOM 157 C VAL A 11 -8.159 -1.244 -1.998 1.00 0.00 C ATOM 158 O VAL A 11 -7.779 -0.469 -1.116 1.00 0.00 O ATOM 159 CB VAL A 11 -9.657 0.230 -3.369 1.00 0.00 C ATOM 160 CG1 VAL A 11 -8.678 0.261 -4.537 1.00 0.00 C ATOM 161 CG2 VAL A 11 -11.079 0.465 -3.860 1.00 0.00 C ATOM 0 H VAL A 11 -10.649 -0.386 -0.976 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.734 -1.916 -3.311 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.398 1.034 -2.680 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.770 1.211 -5.064 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.660 0.151 -4.162 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.902 -0.557 -5.222 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.127 1.413 -4.397 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.372 -0.345 -4.528 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.758 0.496 -3.008 1.00 0.00 H new HETATM 171 N ABA A 12 -7.431 -2.232 -2.437 1.00 0.00 N HETATM 172 CA ABA A 12 -6.096 -2.458 -1.966 1.00 0.00 C HETATM 173 C ABA A 12 -5.095 -1.927 -2.981 1.00 0.00 C HETATM 174 O ABA A 12 -5.008 -2.429 -4.107 1.00 0.00 O HETATM 175 CB ABA A 12 -5.864 -3.958 -1.709 1.00 0.00 C HETATM 176 CG ABA A 12 -4.481 -4.287 -1.180 1.00 0.00 C HETATM 0 HG3 ABA A 12 -4.321 -3.770 -0.234 1.00 0.00 H new HETATM 0 HG2 ABA A 12 -3.730 -3.965 -1.901 1.00 0.00 H new HETATM 0 HG1 ABA A 12 -4.397 -5.363 -1.025 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -6.026 -4.505 -2.638 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -6.608 -4.313 -0.996 1.00 0.00 H new HETATM 0 HA ABA A 12 -5.957 -1.927 -1.024 1.00 0.00 H new ATOM 184 N ARG A 13 -4.388 -0.899 -2.602 1.00 0.00 N ATOM 185 CA ARG A 13 -3.351 -0.327 -3.428 1.00 0.00 C ATOM 186 C ARG A 13 -1.993 -0.730 -2.886 1.00 0.00 C ATOM 187 O ARG A 13 -1.607 -0.298 -1.811 1.00 0.00 O ATOM 188 CB ARG A 13 -3.449 1.201 -3.477 1.00 0.00 C ATOM 189 CG ARG A 13 -4.623 1.749 -4.277 1.00 0.00 C ATOM 190 CD ARG A 13 -4.640 3.274 -4.232 1.00 0.00 C ATOM 191 NE ARG A 13 -3.350 3.864 -4.661 1.00 0.00 N ATOM 192 CZ ARG A 13 -2.945 5.114 -4.387 1.00 0.00 C ATOM 193 NH1 ARG A 13 -3.789 5.984 -3.842 1.00 0.00 N ATOM 194 NH2 ARG A 13 -1.720 5.511 -4.717 1.00 0.00 N ATOM 0 H ARG A 13 -4.513 -0.428 -1.706 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.479 -0.706 -4.442 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.518 1.578 -2.457 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.525 1.595 -3.901 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.554 1.411 -5.311 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.558 1.358 -3.875 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.438 3.645 -4.875 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.868 3.603 -3.218 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.721 3.275 -5.207 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.746 5.702 -3.631 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.479 6.933 -3.634 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.082 4.864 -5.181 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.418 6.462 -4.506 1.00 0.00 H new ATOM 208 N CYS A 14 -1.302 -1.577 -3.588 1.00 0.00 N ATOM 209 CA CYS A 14 0.011 -1.992 -3.162 1.00 0.00 C ATOM 210 C CYS A 14 1.060 -1.219 -3.906 1.00 0.00 C ATOM 211 O CYS A 14 1.163 -1.299 -5.131 1.00 0.00 O ATOM 212 CB CYS A 14 0.218 -3.493 -3.333 1.00 0.00 C ATOM 213 SG CYS A 14 -0.965 -4.543 -2.393 1.00 0.00 S ATOM 0 H CYS A 14 -1.622 -1.998 -4.460 1.00 0.00 H new ATOM 0 HA CYS A 14 0.101 -1.778 -2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.139 -3.739 -4.392 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.232 -3.744 -3.022 1.00 0.00 H new ATOM 218 N VAL A 15 1.807 -0.446 -3.177 1.00 0.00 N ATOM 219 CA VAL A 15 2.855 0.359 -3.746 1.00 0.00 C ATOM 220 C VAL A 15 4.168 -0.328 -3.468 1.00 0.00 C ATOM 221 O VAL A 15 4.436 -0.721 -2.333 1.00 0.00 O ATOM 222 CB VAL A 15 2.898 1.781 -3.130 1.00 0.00 C ATOM 223 CG1 VAL A 15 3.863 2.685 -3.892 1.00 0.00 C ATOM 224 CG2 VAL A 15 1.508 2.403 -3.041 1.00 0.00 C ATOM 0 H VAL A 15 1.709 -0.353 -2.166 1.00 0.00 H new ATOM 0 HA VAL A 15 2.669 0.466 -4.815 1.00 0.00 H new ATOM 0 HB VAL A 15 3.271 1.680 -2.111 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.871 3.675 -3.436 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.866 2.260 -3.854 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.542 2.766 -4.931 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.582 3.399 -2.604 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.078 2.476 -4.040 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.870 1.779 -2.416 1.00 0.00 H new HETATM 234 N ABA A 16 4.943 -0.506 -4.492 1.00 0.00 N HETATM 235 CA ABA A 16 6.222 -1.151 -4.398 1.00 0.00 C HETATM 236 C ABA A 16 7.300 -0.142 -4.706 1.00 0.00 C HETATM 237 O ABA A 16 7.542 0.178 -5.868 1.00 0.00 O HETATM 238 CB ABA A 16 6.308 -2.311 -5.391 1.00 0.00 C HETATM 239 CG ABA A 16 5.306 -3.418 -5.150 1.00 0.00 C HETATM 0 HG3 ABA A 16 4.295 -3.016 -5.220 1.00 0.00 H new HETATM 0 HG2 ABA A 16 5.461 -3.839 -4.157 1.00 0.00 H new HETATM 0 HG1 ABA A 16 5.438 -4.198 -5.900 1.00 0.00 H new HETATM 0 HB3 ABA A 16 7.312 -2.732 -5.352 1.00 0.00 H new HETATM 0 HB2 ABA A 16 6.165 -1.921 -6.399 1.00 0.00 H new HETATM 0 HA ABA A 16 6.354 -1.545 -3.390 1.00 0.00 H new ATOM 247 N ARG A 17 7.912 0.387 -3.685 1.00 0.00 N ATOM 248 CA ARG A 17 8.955 1.352 -3.882 1.00 0.00 C ATOM 249 C ARG A 17 10.255 0.796 -3.340 1.00 0.00 C ATOM 250 O ARG A 17 10.397 0.594 -2.133 1.00 0.00 O ATOM 251 CB ARG A 17 8.605 2.696 -3.231 1.00 0.00 C ATOM 252 CG ARG A 17 9.550 3.819 -3.632 1.00 0.00 C ATOM 253 CD ARG A 17 9.163 5.153 -3.009 1.00 0.00 C ATOM 254 NE ARG A 17 9.334 5.158 -1.547 1.00 0.00 N ATOM 255 CZ ARG A 17 10.188 5.964 -0.891 1.00 0.00 C ATOM 256 NH1 ARG A 17 10.932 6.843 -1.562 1.00 0.00 N ATOM 257 NH2 ARG A 17 10.303 5.889 0.428 1.00 0.00 N ATOM 0 H ARG A 17 7.707 0.167 -2.710 1.00 0.00 H new ATOM 0 HA ARG A 17 9.067 1.542 -4.949 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.587 2.971 -3.505 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.624 2.583 -2.147 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.565 3.561 -3.330 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.555 3.916 -4.718 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.771 5.945 -3.446 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.124 5.377 -3.252 1.00 0.00 H new ATOM 0 HE ARG A 17 8.770 4.510 -0.997 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.855 6.906 -2.577 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.578 7.452 -1.060 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.742 5.217 0.951 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.953 6.503 0.919 1.00 0.00 H new ATOM 271 N ARG A 18 11.162 0.490 -4.253 1.00 0.00 N ATOM 272 CA ARG A 18 12.479 -0.077 -3.967 1.00 0.00 C ATOM 273 C ARG A 18 12.360 -1.353 -3.106 1.00 0.00 C ATOM 274 O ARG A 18 13.010 -1.510 -2.065 1.00 0.00 O ATOM 275 CB ARG A 18 13.436 0.967 -3.341 1.00 0.00 C ATOM 276 CG ARG A 18 14.885 0.495 -3.249 1.00 0.00 C ATOM 277 CD ARG A 18 15.497 0.303 -4.626 1.00 0.00 C ATOM 278 NE ARG A 18 16.763 -0.429 -4.559 1.00 0.00 N ATOM 279 CZ ARG A 18 17.979 0.081 -4.767 1.00 0.00 C ATOM 280 NH1 ARG A 18 18.136 1.377 -5.011 1.00 0.00 N ATOM 281 NH2 ARG A 18 19.040 -0.715 -4.737 1.00 0.00 N ATOM 0 H ARG A 18 11.000 0.633 -5.250 1.00 0.00 H new ATOM 0 HA ARG A 18 12.925 -0.369 -4.918 1.00 0.00 H new ATOM 0 HB2 ARG A 18 13.398 1.882 -3.932 1.00 0.00 H new ATOM 0 HB3 ARG A 18 13.081 1.219 -2.342 1.00 0.00 H new ATOM 0 HG2 ARG A 18 15.471 1.223 -2.688 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.929 -0.443 -2.696 1.00 0.00 H new ATOM 0 HD2 ARG A 18 14.797 -0.238 -5.263 1.00 0.00 H new ATOM 0 HD3 ARG A 18 15.663 1.276 -5.089 1.00 0.00 H new ATOM 0 HE ARG A 18 16.711 -1.422 -4.332 1.00 0.00 H new ATOM 0 HH11 ARG A 18 17.323 1.992 -5.041 1.00 0.00 H new ATOM 0 HH12 ARG A 18 19.069 1.757 -5.169 1.00 0.00 H new ATOM 0 HH21 ARG A 18 18.925 -1.712 -4.556 1.00 0.00 H new ATOM 0 HH22 ARG A 18 19.971 -0.330 -4.895 1.00 0.00 H new TER 295 ARG A 18