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= -0.0562 (180deg=-0.0562) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.288 -1.556 -3.616 1.00 0.00 N ATOM 2 CA GLY A 1 11.359 -2.870 -3.089 1.00 0.00 C ATOM 3 C GLY A 1 10.411 -3.102 -1.933 1.00 0.00 C ATOM 4 O GLY A 1 10.092 -4.246 -1.602 1.00 0.00 O ATOM 0 H2 GLY A 1 11.960 -1.461 -4.404 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.137 -3.585 -3.881 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.379 -3.067 -2.759 1.00 0.00 H new ATOM 8 N VAL A 2 9.943 -2.040 -1.330 1.00 0.00 N ATOM 9 CA VAL A 2 9.040 -2.151 -0.204 1.00 0.00 C ATOM 10 C VAL A 2 7.602 -2.183 -0.698 1.00 0.00 C ATOM 11 O VAL A 2 7.059 -1.161 -1.132 1.00 0.00 O ATOM 12 CB VAL A 2 9.224 -0.982 0.805 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.297 -1.140 2.007 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.673 -0.886 1.263 1.00 0.00 C ATOM 0 H VAL A 2 10.171 -1.083 -1.598 1.00 0.00 H new ATOM 0 HA VAL A 2 9.274 -3.079 0.318 1.00 0.00 H new ATOM 0 HB VAL A 2 8.960 -0.057 0.292 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.448 -0.308 2.695 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.261 -1.147 1.669 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.519 -2.077 2.517 1.00 0.00 H new ATOM 0 HG21 VAL A 2 10.778 -0.061 1.968 1.00 0.00 H new ATOM 0 HG22 VAL A 2 10.964 -1.818 1.748 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.316 -0.710 0.401 1.00 0.00 H new HETATM 24 N ABA A 3 7.010 -3.350 -0.669 1.00 0.00 N HETATM 25 CA ABA A 3 5.633 -3.517 -1.072 1.00 0.00 C HETATM 26 C ABA A 3 4.730 -3.203 0.111 1.00 0.00 C HETATM 27 O ABA A 3 4.673 -3.963 1.085 1.00 0.00 O HETATM 28 CB ABA A 3 5.382 -4.950 -1.572 1.00 0.00 C HETATM 29 CG ABA A 3 3.968 -5.199 -2.069 1.00 0.00 C HETATM 0 HG3 ABA A 3 3.751 -4.529 -2.901 1.00 0.00 H new HETATM 0 HG2 ABA A 3 3.260 -5.015 -1.261 1.00 0.00 H new HETATM 0 HG1 ABA A 3 3.876 -6.233 -2.403 1.00 0.00 H new HETATM 0 HB3 ABA A 3 5.599 -5.648 -0.763 1.00 0.00 H new HETATM 0 HB2 ABA A 3 6.082 -5.169 -2.378 1.00 0.00 H new HETATM 0 HA ABA A 3 5.413 -2.834 -1.892 1.00 0.00 H new ATOM 37 N ARG A 4 4.079 -2.075 0.059 1.00 0.00 N ATOM 38 CA ARG A 4 3.176 -1.677 1.105 1.00 0.00 C ATOM 39 C ARG A 4 1.749 -1.773 0.597 1.00 0.00 C ATOM 40 O ARG A 4 1.362 -1.056 -0.328 1.00 0.00 O ATOM 41 CB ARG A 4 3.490 -0.249 1.578 1.00 0.00 C ATOM 42 CG ARG A 4 2.625 0.216 2.741 1.00 0.00 C ATOM 43 CD ARG A 4 3.001 1.613 3.221 1.00 0.00 C ATOM 44 NE ARG A 4 2.821 2.638 2.179 1.00 0.00 N ATOM 45 CZ ARG A 4 2.152 3.796 2.337 1.00 0.00 C ATOM 46 NH1 ARG A 4 1.594 4.093 3.500 1.00 0.00 N ATOM 47 NH2 ARG A 4 2.067 4.656 1.324 1.00 0.00 N ATOM 0 H ARG A 4 4.158 -1.406 -0.707 1.00 0.00 H new ATOM 0 HA ARG A 4 3.298 -2.344 1.959 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.538 -0.196 1.873 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.359 0.438 0.742 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.578 0.208 2.438 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.723 -0.488 3.567 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.393 1.871 4.088 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.040 1.613 3.549 1.00 0.00 H new ATOM 0 HE ARG A 4 3.236 2.456 1.265 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.669 3.443 4.283 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.089 4.972 3.614 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.508 4.437 0.431 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.561 5.534 1.441 1.00 0.00 H new ATOM 61 N CYS A 5 0.986 -2.675 1.154 1.00 0.00 N ATOM 62 CA CYS A 5 -0.388 -2.845 0.743 1.00 0.00 C ATOM 63 C CYS A 5 -1.318 -2.093 1.660 1.00 0.00 C ATOM 64 O CYS A 5 -1.379 -2.345 2.866 1.00 0.00 O ATOM 65 CB CYS A 5 -0.761 -4.322 0.640 1.00 0.00 C ATOM 66 SG CYS A 5 0.281 -5.276 -0.537 1.00 0.00 S ATOM 0 H CYS A 5 1.290 -3.306 1.895 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.497 -2.421 -0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.683 -4.776 1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.804 -4.402 0.334 1.00 0.00 H new ATOM 71 N VAL A 6 -2.004 -1.147 1.104 1.00 0.00 N ATOM 72 CA VAL A 6 -2.922 -0.332 1.849 1.00 0.00 C ATOM 73 C VAL A 6 -4.325 -0.628 1.385 1.00 0.00 C ATOM 74 O VAL A 6 -4.614 -0.596 0.192 1.00 0.00 O ATOM 75 CB VAL A 6 -2.654 1.178 1.647 1.00 0.00 C ATOM 76 CG1 VAL A 6 -3.569 2.030 2.527 1.00 0.00 C ATOM 77 CG2 VAL A 6 -1.190 1.532 1.870 1.00 0.00 C ATOM 0 H VAL A 6 -1.946 -0.913 0.113 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.791 -0.566 2.905 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.886 1.406 0.606 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.354 3.086 2.360 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.610 1.827 2.274 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.396 1.786 3.575 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.047 2.602 1.718 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.903 1.269 2.888 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.570 0.979 1.164 1.00 0.00 H new HETATM 87 N ABA A 7 -5.166 -0.932 2.309 1.00 0.00 N HETATM 88 CA ABA A 7 -6.555 -1.187 2.037 1.00 0.00 C HETATM 89 C ABA A 7 -7.306 0.118 2.160 1.00 0.00 C HETATM 90 O ABA A 7 -7.709 0.525 3.264 1.00 0.00 O HETATM 91 CB ABA A 7 -7.118 -2.233 3.001 1.00 0.00 C HETATM 92 CG ABA A 7 -6.460 -3.590 2.880 1.00 0.00 C HETATM 0 HG3 ABA A 7 -5.394 -3.498 3.089 1.00 0.00 H new HETATM 0 HG2 ABA A 7 -6.599 -3.973 1.869 1.00 0.00 H new HETATM 0 HG1 ABA A 7 -6.912 -4.278 3.594 1.00 0.00 H new HETATM 0 HB3 ABA A 7 -8.188 -2.341 2.822 1.00 0.00 H new HETATM 0 HB2 ABA A 7 -7.001 -1.872 4.023 1.00 0.00 H new HETATM 0 HA ABA A 7 -6.668 -1.587 1.029 1.00 0.00 H new ATOM 100 N ARG A 8 -7.450 0.794 1.056 1.00 0.00 N ATOM 101 CA ARG A 8 -8.070 2.084 1.037 1.00 0.00 C ATOM 102 C ARG A 8 -9.491 1.961 0.495 1.00 0.00 C ATOM 103 O ARG A 8 -9.702 1.891 -0.727 1.00 0.00 O ATOM 104 CB ARG A 8 -7.241 3.036 0.161 1.00 0.00 C ATOM 105 CG ARG A 8 -7.655 4.501 0.234 1.00 0.00 C ATOM 106 CD ARG A 8 -7.429 5.064 1.629 1.00 0.00 C ATOM 107 NE ARG A 8 -7.745 6.489 1.708 1.00 0.00 N ATOM 108 CZ ARG A 8 -7.354 7.307 2.692 1.00 0.00 C ATOM 109 NH1 ARG A 8 -6.643 6.831 3.713 1.00 0.00 N ATOM 110 NH2 ARG A 8 -7.687 8.595 2.657 1.00 0.00 N ATOM 0 H ARG A 8 -7.139 0.463 0.142 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.116 2.486 2.049 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.194 2.955 0.452 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.310 2.705 -0.875 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.085 5.080 -0.492 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.707 4.599 -0.035 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.044 4.517 2.344 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.390 4.908 1.918 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.306 6.890 0.956 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.396 5.842 3.745 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.346 7.456 4.462 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.240 8.958 1.880 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.389 9.219 3.407 1.00 0.00 H new ATOM 124 N ARG A 9 -10.444 1.903 1.417 1.00 0.00 N ATOM 125 CA ARG A 9 -11.881 1.843 1.134 1.00 0.00 C ATOM 126 C ARG A 9 -12.226 0.683 0.174 1.00 0.00 C ATOM 127 O ARG A 9 -12.969 0.826 -0.799 1.00 0.00 O ATOM 128 CB ARG A 9 -12.395 3.237 0.660 1.00 0.00 C ATOM 129 CG ARG A 9 -13.913 3.363 0.450 1.00 0.00 C ATOM 130 CD ARG A 9 -14.705 2.812 1.631 1.00 0.00 C ATOM 131 NE ARG A 9 -14.344 3.420 2.920 1.00 0.00 N ATOM 132 CZ ARG A 9 -14.646 2.890 4.123 1.00 0.00 C ATOM 133 NH1 ARG A 9 -15.320 1.745 4.200 1.00 0.00 N ATOM 134 NH2 ARG A 9 -14.278 3.504 5.240 1.00 0.00 N ATOM 0 H ARG A 9 -10.236 1.896 2.416 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.418 1.612 2.054 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.087 3.983 1.392 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.897 3.486 -0.277 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.171 4.411 0.299 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.198 2.830 -0.457 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.768 2.970 1.450 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.549 1.735 1.691 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.831 4.301 2.903 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.610 1.265 3.348 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.547 1.347 5.111 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.763 4.383 5.193 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.510 3.097 6.146 1.00 0.00 H new ATOM 148 N GLY A 10 -11.657 -0.458 0.461 1.00 0.00 N ATOM 149 CA GLY A 10 -11.894 -1.625 -0.308 1.00 0.00 C ATOM 150 C GLY A 10 -10.826 -1.879 -1.333 1.00 0.00 C ATOM 151 O GLY A 10 -10.635 -3.015 -1.781 1.00 0.00 O ATOM 0 H GLY A 10 -11.014 -0.592 1.242 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.962 -2.485 0.358 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.857 -1.533 -0.810 1.00 0.00 H new ATOM 155 N VAL A 11 -10.115 -0.839 -1.712 1.00 0.00 N ATOM 156 CA VAL A 11 -9.075 -0.982 -2.681 1.00 0.00 C ATOM 157 C VAL A 11 -7.789 -1.366 -1.982 1.00 0.00 C ATOM 158 O VAL A 11 -7.152 -0.531 -1.328 1.00 0.00 O ATOM 159 CB VAL A 11 -8.856 0.314 -3.517 1.00 0.00 C ATOM 160 CG1 VAL A 11 -7.778 0.108 -4.577 1.00 0.00 C ATOM 161 CG2 VAL A 11 -10.155 0.762 -4.172 1.00 0.00 C ATOM 0 H VAL A 11 -10.245 0.109 -1.359 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.378 -1.764 -3.377 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.522 1.095 -2.834 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.646 1.029 -5.146 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.838 -0.158 -4.093 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.079 -0.694 -5.251 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -9.977 1.669 -4.750 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -10.519 -0.024 -4.833 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.900 0.963 -3.402 1.00 0.00 H new HETATM 171 N ABA A 12 -7.442 -2.624 -2.071 1.00 0.00 N HETATM 172 CA ABA A 12 -6.200 -3.109 -1.533 1.00 0.00 C HETATM 173 C ABA A 12 -5.126 -2.781 -2.544 1.00 0.00 C HETATM 174 O ABA A 12 -4.938 -3.502 -3.522 1.00 0.00 O HETATM 175 CB ABA A 12 -6.269 -4.622 -1.283 1.00 0.00 C HETATM 176 CG ABA A 12 -5.012 -5.202 -0.654 1.00 0.00 C HETATM 0 HG3 ABA A 12 -4.834 -4.725 0.310 1.00 0.00 H new HETATM 0 HG2 ABA A 12 -4.161 -5.023 -1.311 1.00 0.00 H new HETATM 0 HG1 ABA A 12 -5.139 -6.275 -0.509 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -6.456 -5.128 -2.230 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -7.119 -4.834 -0.634 1.00 0.00 H new HETATM 0 HA ABA A 12 -5.984 -2.639 -0.573 1.00 0.00 H new ATOM 184 N ARG A 13 -4.488 -1.669 -2.352 1.00 0.00 N ATOM 185 CA ARG A 13 -3.507 -1.205 -3.277 1.00 0.00 C ATOM 186 C ARG A 13 -2.126 -1.460 -2.742 1.00 0.00 C ATOM 187 O ARG A 13 -1.763 -0.968 -1.666 1.00 0.00 O ATOM 188 CB ARG A 13 -3.692 0.288 -3.567 1.00 0.00 C ATOM 189 CG ARG A 13 -2.733 0.815 -4.623 1.00 0.00 C ATOM 190 CD ARG A 13 -2.937 2.292 -4.899 1.00 0.00 C ATOM 191 NE ARG A 13 -2.631 3.146 -3.741 1.00 0.00 N ATOM 192 CZ ARG A 13 -2.403 4.469 -3.814 1.00 0.00 C ATOM 193 NH1 ARG A 13 -2.437 5.096 -4.990 1.00 0.00 N ATOM 194 NH2 ARG A 13 -2.130 5.156 -2.714 1.00 0.00 N ATOM 0 H ARG A 13 -4.634 -1.058 -1.548 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.633 -1.754 -4.210 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.716 0.464 -3.895 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.552 0.851 -2.644 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.707 0.647 -4.295 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.869 0.253 -5.547 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.307 2.589 -5.738 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.971 2.459 -5.202 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.589 2.705 -2.822 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.637 4.572 -5.842 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.263 6.100 -5.038 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.093 4.681 -1.812 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.957 6.160 -2.769 1.00 0.00 H new ATOM 208 N CYS A 14 -1.377 -2.229 -3.455 1.00 0.00 N ATOM 209 CA CYS A 14 -0.024 -2.481 -3.091 1.00 0.00 C ATOM 210 C CYS A 14 0.885 -1.538 -3.827 1.00 0.00 C ATOM 211 O CYS A 14 0.948 -1.520 -5.060 1.00 0.00 O ATOM 212 CB CYS A 14 0.356 -3.937 -3.301 1.00 0.00 C ATOM 213 SG CYS A 14 -0.674 -5.112 -2.333 1.00 0.00 S ATOM 0 H CYS A 14 -1.684 -2.701 -4.306 1.00 0.00 H new ATOM 0 HA CYS A 14 0.091 -2.295 -2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.269 -4.178 -4.361 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.402 -4.074 -3.028 1.00 0.00 H new ATOM 218 N VAL A 15 1.521 -0.705 -3.070 1.00 0.00 N ATOM 219 CA VAL A 15 2.427 0.271 -3.588 1.00 0.00 C ATOM 220 C VAL A 15 3.812 -0.216 -3.304 1.00 0.00 C ATOM 221 O VAL A 15 4.199 -0.386 -2.144 1.00 0.00 O ATOM 222 CB VAL A 15 2.254 1.640 -2.903 1.00 0.00 C ATOM 223 CG1 VAL A 15 3.084 2.721 -3.594 1.00 0.00 C ATOM 224 CG2 VAL A 15 0.792 2.043 -2.778 1.00 0.00 C ATOM 0 H VAL A 15 1.425 -0.682 -2.055 1.00 0.00 H new ATOM 0 HA VAL A 15 2.235 0.399 -4.653 1.00 0.00 H new ATOM 0 HB VAL A 15 2.635 1.536 -1.887 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.938 3.673 -3.084 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.139 2.448 -3.558 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.768 2.813 -4.633 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.723 3.015 -2.289 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.345 2.104 -3.770 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.259 1.300 -2.185 1.00 0.00 H new HETATM 234 N ABA A 16 4.522 -0.465 -4.326 1.00 0.00 N HETATM 235 CA ABA A 16 5.863 -0.941 -4.218 1.00 0.00 C HETATM 236 C ABA A 16 6.800 0.232 -4.342 1.00 0.00 C HETATM 237 O ABA A 16 6.918 0.844 -5.408 1.00 0.00 O HETATM 238 CB ABA A 16 6.157 -1.988 -5.286 1.00 0.00 C HETATM 239 CG ABA A 16 5.241 -3.192 -5.233 1.00 0.00 C HETATM 0 HG3 ABA A 16 4.209 -2.870 -5.372 1.00 0.00 H new HETATM 0 HG2 ABA A 16 5.340 -3.683 -4.265 1.00 0.00 H new HETATM 0 HG1 ABA A 16 5.513 -3.891 -6.024 1.00 0.00 H new HETATM 0 HB3 ABA A 16 7.188 -2.323 -5.178 1.00 0.00 H new HETATM 0 HB2 ABA A 16 6.074 -1.524 -6.269 1.00 0.00 H new HETATM 0 HA ABA A 16 6.004 -1.421 -3.249 1.00 0.00 H new ATOM 247 N ARG A 17 7.398 0.586 -3.249 1.00 0.00 N ATOM 248 CA ARG A 17 8.308 1.690 -3.203 1.00 0.00 C ATOM 249 C ARG A 17 9.711 1.191 -2.939 1.00 0.00 C ATOM 250 O ARG A 17 10.041 0.838 -1.812 1.00 0.00 O ATOM 251 CB ARG A 17 7.879 2.702 -2.119 1.00 0.00 C ATOM 252 CG ARG A 17 8.842 3.878 -1.927 1.00 0.00 C ATOM 253 CD ARG A 17 8.995 4.700 -3.195 1.00 0.00 C ATOM 254 NE ARG A 17 9.957 5.801 -3.037 1.00 0.00 N ATOM 255 CZ ARG A 17 10.469 6.511 -4.054 1.00 0.00 C ATOM 256 NH1 ARG A 17 10.113 6.230 -5.302 1.00 0.00 N ATOM 257 NH2 ARG A 17 11.332 7.494 -3.816 1.00 0.00 N ATOM 0 H ARG A 17 7.268 0.114 -2.354 1.00 0.00 H new ATOM 0 HA ARG A 17 8.292 2.199 -4.167 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.895 3.094 -2.376 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.775 2.176 -1.170 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.478 4.517 -1.122 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.817 3.501 -1.619 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.320 4.051 -4.008 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.025 5.107 -3.480 1.00 0.00 H new ATOM 0 HE ARG A 17 10.255 6.041 -2.091 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.452 5.476 -5.486 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.501 6.768 -6.077 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.607 7.710 -2.858 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.719 8.032 -4.592 1.00 0.00 H new ATOM 271 N ARG A 18 10.496 1.100 -4.002 1.00 0.00 N ATOM 272 CA ARG A 18 11.917 0.744 -3.944 1.00 0.00 C ATOM 273 C ARG A 18 12.122 -0.621 -3.249 1.00 0.00 C ATOM 274 O ARG A 18 12.991 -0.800 -2.386 1.00 0.00 O ATOM 275 CB ARG A 18 12.712 1.883 -3.257 1.00 0.00 C ATOM 276 CG ARG A 18 14.228 1.770 -3.338 1.00 0.00 C ATOM 277 CD ARG A 18 14.708 1.807 -4.773 1.00 0.00 C ATOM 278 NE ARG A 18 16.166 1.746 -4.871 1.00 0.00 N ATOM 279 CZ ARG A 18 16.892 2.280 -5.865 1.00 0.00 C ATOM 280 NH1 ARG A 18 16.300 2.996 -6.818 1.00 0.00 N ATOM 281 NH2 ARG A 18 18.212 2.122 -5.882 1.00 0.00 N ATOM 0 H ARG A 18 10.162 1.274 -4.950 1.00 0.00 H new ATOM 0 HA ARG A 18 12.301 0.632 -4.958 1.00 0.00 H new ATOM 0 HB2 ARG A 18 12.412 2.831 -3.703 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.424 1.920 -2.206 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.686 2.586 -2.778 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.551 0.841 -2.868 1.00 0.00 H new ATOM 0 HD2 ARG A 18 14.274 0.971 -5.321 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.352 2.720 -5.250 1.00 0.00 H new ATOM 0 HE ARG A 18 16.669 1.261 -4.128 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.291 3.141 -6.795 1.00 0.00 H new ATOM 0 HH12 ARG A 18 16.856 3.400 -7.572 1.00 0.00 H new ATOM 0 HH21 ARG A 18 18.672 1.595 -5.140 1.00 0.00 H new ATOM 0 HH22 ARG A 18 18.765 2.528 -6.637 1.00 0.00 H new TER 295 ARG A 18