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 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.604 -2.481 -3.682 1.00 0.00 N ATOM 2 CA GLY A 1 11.455 -3.679 -2.930 1.00 0.00 C ATOM 3 C GLY A 1 10.528 -3.547 -1.729 1.00 0.00 C ATOM 4 O GLY A 1 10.047 -4.552 -1.205 1.00 0.00 O ATOM 0 H2 GLY A 1 12.248 -2.650 -4.481 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.074 -4.462 -3.586 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.437 -4.003 -2.584 1.00 0.00 H new ATOM 8 N VAL A 2 10.277 -2.328 -1.290 1.00 0.00 N ATOM 9 CA VAL A 2 9.417 -2.102 -0.143 1.00 0.00 C ATOM 10 C VAL A 2 7.981 -1.944 -0.616 1.00 0.00 C ATOM 11 O VAL A 2 7.634 -0.945 -1.259 1.00 0.00 O ATOM 12 CB VAL A 2 9.856 -0.842 0.661 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.981 -0.642 1.898 1.00 0.00 C ATOM 14 CG2 VAL A 2 11.324 -0.949 1.060 1.00 0.00 C ATOM 0 H VAL A 2 10.656 -1.479 -1.710 1.00 0.00 H new ATOM 0 HA VAL A 2 9.497 -2.962 0.522 1.00 0.00 H new ATOM 0 HB VAL A 2 9.730 0.028 0.016 1.00 0.00 H new ATOM 0 HG11 VAL A 2 9.312 0.245 2.438 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.943 -0.514 1.592 1.00 0.00 H new ATOM 0 HG13 VAL A 2 9.064 -1.514 2.547 1.00 0.00 H new ATOM 0 HG21 VAL A 2 11.614 -0.061 1.621 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.469 -1.833 1.681 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.940 -1.030 0.164 1.00 0.00 H new HETATM 24 N ABA A 3 7.167 -2.931 -0.341 1.00 0.00 N HETATM 25 CA ABA A 3 5.790 -2.923 -0.774 1.00 0.00 C HETATM 26 C ABA A 3 4.859 -2.689 0.408 1.00 0.00 C HETATM 27 O ABA A 3 4.985 -3.341 1.453 1.00 0.00 O HETATM 28 CB ABA A 3 5.437 -4.244 -1.476 1.00 0.00 C HETATM 29 CG ABA A 3 4.027 -4.284 -2.041 1.00 0.00 C HETATM 0 HG3 ABA A 3 3.906 -3.487 -2.775 1.00 0.00 H new HETATM 0 HG2 ABA A 3 3.308 -4.146 -1.234 1.00 0.00 H new HETATM 0 HG1 ABA A 3 3.854 -5.248 -2.520 1.00 0.00 H new HETATM 0 HB3 ABA A 3 5.557 -5.064 -0.768 1.00 0.00 H new HETATM 0 HB2 ABA A 3 6.147 -4.415 -2.285 1.00 0.00 H new HETATM 0 HA ABA A 3 5.661 -2.107 -1.485 1.00 0.00 H new ATOM 37 N ARG A 4 3.961 -1.755 0.254 1.00 0.00 N ATOM 38 CA ARG A 4 2.972 -1.455 1.256 1.00 0.00 C ATOM 39 C ARG A 4 1.589 -1.474 0.624 1.00 0.00 C ATOM 40 O ARG A 4 1.340 -0.770 -0.358 1.00 0.00 O ATOM 41 CB ARG A 4 3.243 -0.090 1.895 1.00 0.00 C ATOM 42 CG ARG A 4 2.182 0.328 2.897 1.00 0.00 C ATOM 43 CD ARG A 4 2.526 1.631 3.579 1.00 0.00 C ATOM 44 NE ARG A 4 3.729 1.520 4.411 1.00 0.00 N ATOM 45 CZ ARG A 4 4.144 2.456 5.274 1.00 0.00 C ATOM 46 NH1 ARG A 4 3.471 3.597 5.396 1.00 0.00 N ATOM 47 NH2 ARG A 4 5.233 2.250 6.005 1.00 0.00 N ATOM 0 H ARG A 4 3.894 -1.173 -0.581 1.00 0.00 H new ATOM 0 HA ARG A 4 3.023 -2.211 2.039 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.212 -0.116 2.393 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.308 0.664 1.110 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.223 0.428 2.388 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.065 -0.454 3.648 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.677 2.404 2.826 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.686 1.948 4.198 1.00 0.00 H new ATOM 0 HE ARG A 4 4.288 0.671 4.326 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.637 3.760 4.832 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.789 4.309 6.054 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.754 1.378 5.909 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.549 2.963 6.662 1.00 0.00 H new ATOM 61 N CYS A 5 0.716 -2.278 1.159 1.00 0.00 N ATOM 62 CA CYS A 5 -0.623 -2.379 0.651 1.00 0.00 C ATOM 63 C CYS A 5 -1.592 -1.691 1.570 1.00 0.00 C ATOM 64 O CYS A 5 -1.726 -2.053 2.745 1.00 0.00 O ATOM 65 CB CYS A 5 -1.011 -3.828 0.436 1.00 0.00 C ATOM 66 SG CYS A 5 0.073 -4.711 -0.743 1.00 0.00 S ATOM 0 H CYS A 5 0.911 -2.881 1.958 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.660 -1.877 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.990 -4.347 1.394 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.038 -3.870 0.073 1.00 0.00 H new ATOM 71 N VAL A 6 -2.239 -0.691 1.045 1.00 0.00 N ATOM 72 CA VAL A 6 -3.207 0.064 1.783 1.00 0.00 C ATOM 73 C VAL A 6 -4.576 -0.364 1.322 1.00 0.00 C ATOM 74 O VAL A 6 -4.888 -0.301 0.127 1.00 0.00 O ATOM 75 CB VAL A 6 -3.065 1.583 1.534 1.00 0.00 C ATOM 76 CG1 VAL A 6 -4.019 2.387 2.419 1.00 0.00 C ATOM 77 CG2 VAL A 6 -1.625 2.052 1.698 1.00 0.00 C ATOM 0 H VAL A 6 -2.108 -0.375 0.084 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.054 -0.122 2.846 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.346 1.766 0.497 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.892 3.451 2.218 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.047 2.097 2.203 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.798 2.187 3.468 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.569 3.125 1.515 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.286 1.839 2.712 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.988 1.528 0.985 1.00 0.00 H new HETATM 87 N ABA A 7 -5.365 -0.789 2.237 1.00 0.00 N HETATM 88 CA ABA A 7 -6.693 -1.237 1.938 1.00 0.00 C HETATM 89 C ABA A 7 -7.652 -0.099 2.213 1.00 0.00 C HETATM 90 O ABA A 7 -8.097 0.106 3.340 1.00 0.00 O HETATM 91 CB ABA A 7 -7.051 -2.486 2.759 1.00 0.00 C HETATM 92 CG ABA A 7 -8.391 -3.098 2.392 1.00 0.00 C HETATM 0 HG3 ABA A 7 -8.381 -3.393 1.343 1.00 0.00 H new HETATM 0 HG2 ABA A 7 -9.182 -2.366 2.556 1.00 0.00 H new HETATM 0 HG1 ABA A 7 -8.573 -3.975 3.014 1.00 0.00 H new HETATM 0 HB3 ABA A 7 -7.060 -2.224 3.817 1.00 0.00 H new HETATM 0 HB2 ABA A 7 -6.271 -3.235 2.623 1.00 0.00 H new HETATM 0 HA ABA A 7 -6.761 -1.523 0.888 1.00 0.00 H new ATOM 100 N ARG A 8 -7.933 0.655 1.195 1.00 0.00 N ATOM 101 CA ARG A 8 -8.785 1.803 1.313 1.00 0.00 C ATOM 102 C ARG A 8 -10.177 1.517 0.765 1.00 0.00 C ATOM 103 O ARG A 8 -10.384 1.418 -0.449 1.00 0.00 O ATOM 104 CB ARG A 8 -8.149 3.052 0.659 1.00 0.00 C ATOM 105 CG ARG A 8 -7.738 2.874 -0.800 1.00 0.00 C ATOM 106 CD ARG A 8 -7.149 4.147 -1.385 1.00 0.00 C ATOM 107 NE ARG A 8 -5.955 4.602 -0.658 1.00 0.00 N ATOM 108 CZ ARG A 8 -4.792 4.954 -1.225 1.00 0.00 C ATOM 109 NH1 ARG A 8 -4.655 4.949 -2.550 1.00 0.00 N ATOM 110 NH2 ARG A 8 -3.786 5.350 -0.462 1.00 0.00 N ATOM 0 H ARG A 8 -7.577 0.492 0.253 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.897 2.025 2.374 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.857 3.878 0.724 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.270 3.339 1.237 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.007 2.069 -0.875 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.606 2.573 -1.387 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.891 3.977 -2.430 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.903 4.934 -1.367 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.016 4.654 0.359 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.439 4.676 -3.143 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.766 5.218 -2.972 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.898 5.386 0.551 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.899 5.619 -0.887 1.00 0.00 H new ATOM 124 N ARG A 9 -11.102 1.309 1.687 1.00 0.00 N ATOM 125 CA ARG A 9 -12.525 1.114 1.408 1.00 0.00 C ATOM 126 C ARG A 9 -12.755 -0.053 0.425 1.00 0.00 C ATOM 127 O ARG A 9 -13.551 0.029 -0.522 1.00 0.00 O ATOM 128 CB ARG A 9 -13.130 2.447 0.923 1.00 0.00 C ATOM 129 CG ARG A 9 -14.652 2.523 0.881 1.00 0.00 C ATOM 130 CD ARG A 9 -15.091 3.949 0.598 1.00 0.00 C ATOM 131 NE ARG A 9 -14.584 4.879 1.630 1.00 0.00 N ATOM 132 CZ ARG A 9 -14.232 6.162 1.422 1.00 0.00 C ATOM 133 NH1 ARG A 9 -14.355 6.710 0.212 1.00 0.00 N ATOM 134 NH2 ARG A 9 -13.747 6.886 2.429 1.00 0.00 N ATOM 0 H ARG A 9 -10.882 1.269 2.682 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.043 0.824 2.322 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.766 3.244 1.571 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.750 2.651 -0.078 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -15.037 1.855 0.110 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -15.068 2.187 1.831 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.728 4.256 -0.383 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -16.179 3.997 0.564 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.493 4.518 2.580 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.718 6.156 -0.564 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.086 7.683 0.063 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.643 6.468 3.354 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.479 7.858 2.276 1.00 0.00 H new ATOM 148 N GLY A 10 -12.049 -1.131 0.663 1.00 0.00 N ATOM 149 CA GLY A 10 -12.160 -2.289 -0.150 1.00 0.00 C ATOM 150 C GLY A 10 -11.081 -2.400 -1.212 1.00 0.00 C ATOM 151 O GLY A 10 -10.802 -3.489 -1.696 1.00 0.00 O ATOM 0 H GLY A 10 -11.383 -1.218 1.431 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.122 -3.173 0.487 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.136 -2.288 -0.636 1.00 0.00 H new ATOM 155 N VAL A 11 -10.460 -1.295 -1.561 1.00 0.00 N ATOM 156 CA VAL A 11 -9.431 -1.312 -2.587 1.00 0.00 C ATOM 157 C VAL A 11 -8.058 -1.439 -1.950 1.00 0.00 C ATOM 158 O VAL A 11 -7.609 -0.538 -1.239 1.00 0.00 O ATOM 159 CB VAL A 11 -9.461 -0.037 -3.471 1.00 0.00 C ATOM 160 CG1 VAL A 11 -8.414 -0.117 -4.576 1.00 0.00 C ATOM 161 CG2 VAL A 11 -10.840 0.173 -4.064 1.00 0.00 C ATOM 0 H VAL A 11 -10.645 -0.378 -1.155 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.634 -2.172 -3.225 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.225 0.817 -2.836 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.455 0.788 -5.182 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.423 -0.212 -4.132 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.615 -0.984 -5.205 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.838 1.072 -4.680 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.107 -0.687 -4.678 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.568 0.285 -3.261 1.00 0.00 H new HETATM 171 N ABA A 12 -7.410 -2.543 -2.187 1.00 0.00 N HETATM 172 CA ABA A 12 -6.090 -2.776 -1.671 1.00 0.00 C HETATM 173 C ABA A 12 -5.071 -2.373 -2.725 1.00 0.00 C HETATM 174 O ABA A 12 -4.781 -3.124 -3.665 1.00 0.00 O HETATM 175 CB ABA A 12 -5.918 -4.246 -1.265 1.00 0.00 C HETATM 176 CG ABA A 12 -4.580 -4.556 -0.624 1.00 0.00 C HETATM 0 HG3 ABA A 12 -4.462 -3.957 0.279 1.00 0.00 H new HETATM 0 HG2 ABA A 12 -3.778 -4.320 -1.323 1.00 0.00 H new HETATM 0 HG1 ABA A 12 -4.537 -5.614 -0.366 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -6.040 -4.873 -2.148 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -6.713 -4.516 -0.570 1.00 0.00 H new HETATM 0 HA ABA A 12 -5.935 -2.173 -0.776 1.00 0.00 H new ATOM 184 N ARG A 13 -4.557 -1.188 -2.589 1.00 0.00 N ATOM 185 CA ARG A 13 -3.607 -0.670 -3.530 1.00 0.00 C ATOM 186 C ARG A 13 -2.217 -0.777 -2.920 1.00 0.00 C ATOM 187 O ARG A 13 -1.988 -0.331 -1.783 1.00 0.00 O ATOM 188 CB ARG A 13 -3.968 0.780 -3.904 1.00 0.00 C ATOM 189 CG ARG A 13 -3.150 1.374 -5.049 1.00 0.00 C ATOM 190 CD ARG A 13 -3.259 0.528 -6.323 1.00 0.00 C ATOM 191 NE ARG A 13 -4.653 0.375 -6.812 1.00 0.00 N ATOM 192 CZ ARG A 13 -5.206 -0.794 -7.204 1.00 0.00 C ATOM 193 NH1 ARG A 13 -4.542 -1.925 -7.064 1.00 0.00 N ATOM 194 NH2 ARG A 13 -6.425 -0.819 -7.730 1.00 0.00 N ATOM 0 H ARG A 13 -4.783 -0.553 -1.824 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.626 -1.248 -4.454 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.023 0.818 -4.174 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.842 1.409 -3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.495 2.387 -5.255 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.105 1.447 -4.749 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.655 0.985 -7.107 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.838 -0.459 -6.132 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.234 1.212 -6.855 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.606 -1.920 -6.658 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.964 -2.805 -7.362 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.951 0.048 -7.841 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.836 -1.705 -8.024 1.00 0.00 H new ATOM 208 N CYS A 14 -1.316 -1.397 -3.633 1.00 0.00 N ATOM 209 CA CYS A 14 0.009 -1.620 -3.133 1.00 0.00 C ATOM 210 C CYS A 14 1.007 -0.713 -3.801 1.00 0.00 C ATOM 211 O CYS A 14 1.076 -0.637 -5.026 1.00 0.00 O ATOM 212 CB CYS A 14 0.414 -3.080 -3.317 1.00 0.00 C ATOM 213 SG CYS A 14 -0.737 -4.285 -2.557 1.00 0.00 S ATOM 0 H CYS A 14 -1.481 -1.759 -4.572 1.00 0.00 H new ATOM 0 HA CYS A 14 0.004 -1.389 -2.068 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.490 -3.292 -4.384 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.407 -3.226 -2.891 1.00 0.00 H new ATOM 218 N VAL A 15 1.747 -0.005 -3.002 1.00 0.00 N ATOM 219 CA VAL A 15 2.802 0.841 -3.485 1.00 0.00 C ATOM 220 C VAL A 15 4.084 0.098 -3.236 1.00 0.00 C ATOM 221 O VAL A 15 4.313 -0.390 -2.126 1.00 0.00 O ATOM 222 CB VAL A 15 2.858 2.191 -2.730 1.00 0.00 C ATOM 223 CG1 VAL A 15 3.896 3.132 -3.347 1.00 0.00 C ATOM 224 CG2 VAL A 15 1.491 2.857 -2.667 1.00 0.00 C ATOM 0 H VAL A 15 1.637 0.003 -1.988 1.00 0.00 H new ATOM 0 HA VAL A 15 2.637 1.066 -4.539 1.00 0.00 H new ATOM 0 HB VAL A 15 3.167 1.974 -1.707 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.910 4.071 -2.794 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.881 2.668 -3.300 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.637 3.328 -4.387 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.571 3.802 -2.129 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.131 3.044 -3.678 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.791 2.202 -2.148 1.00 0.00 H new HETATM 234 N ABA A 16 4.881 -0.022 -4.232 1.00 0.00 N HETATM 235 CA ABA A 16 6.110 -0.744 -4.122 1.00 0.00 C HETATM 236 C ABA A 16 7.237 0.158 -4.527 1.00 0.00 C HETATM 237 O ABA A 16 7.300 0.611 -5.665 1.00 0.00 O HETATM 238 CB ABA A 16 6.078 -2.006 -4.994 1.00 0.00 C HETATM 239 CG ABA A 16 7.323 -2.859 -4.879 1.00 0.00 C HETATM 0 HG3 ABA A 16 7.448 -3.183 -3.846 1.00 0.00 H new HETATM 0 HG2 ABA A 16 8.192 -2.277 -5.184 1.00 0.00 H new HETATM 0 HG1 ABA A 16 7.226 -3.732 -5.524 1.00 0.00 H new HETATM 0 HB3 ABA A 16 5.944 -1.714 -6.035 1.00 0.00 H new HETATM 0 HB2 ABA A 16 5.211 -2.606 -4.717 1.00 0.00 H new HETATM 0 HA ABA A 16 6.255 -1.064 -3.090 1.00 0.00 H new ATOM 247 N ARG A 17 8.096 0.453 -3.603 1.00 0.00 N ATOM 248 CA ARG A 17 9.203 1.301 -3.888 1.00 0.00 C ATOM 249 C ARG A 17 10.484 0.633 -3.463 1.00 0.00 C ATOM 250 O ARG A 17 10.722 0.421 -2.257 1.00 0.00 O ATOM 251 CB ARG A 17 9.059 2.661 -3.212 1.00 0.00 C ATOM 252 CG ARG A 17 10.102 3.659 -3.673 1.00 0.00 C ATOM 253 CD ARG A 17 9.958 4.992 -2.979 1.00 0.00 C ATOM 254 NE ARG A 17 10.276 4.928 -1.549 1.00 0.00 N ATOM 255 CZ ARG A 17 10.320 5.993 -0.742 1.00 0.00 C ATOM 256 NH1 ARG A 17 9.978 7.192 -1.206 1.00 0.00 N ATOM 257 NH2 ARG A 17 10.693 5.860 0.528 1.00 0.00 N ATOM 0 H ARG A 17 8.049 0.116 -2.641 1.00 0.00 H new ATOM 0 HA ARG A 17 9.228 1.473 -4.964 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.065 3.060 -3.417 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.136 2.535 -2.132 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.097 3.257 -3.482 1.00 0.00 H new ATOM 0 HG3 ARG A 17 10.017 3.801 -4.750 1.00 0.00 H new ATOM 0 HD2 ARG A 17 10.613 5.719 -3.460 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.937 5.352 -3.103 1.00 0.00 H new ATOM 0 HE ARG A 17 10.476 4.013 -1.144 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.683 7.298 -2.177 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.011 8.005 -0.591 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.948 4.941 0.891 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.724 6.677 1.138 1.00 0.00 H new ATOM 271 N ARG A 18 11.268 0.252 -4.457 1.00 0.00 N ATOM 272 CA ARG A 18 12.576 -0.361 -4.293 1.00 0.00 C ATOM 273 C ARG A 18 12.502 -1.580 -3.361 1.00 0.00 C ATOM 274 O ARG A 18 13.187 -1.668 -2.352 1.00 0.00 O ATOM 275 CB ARG A 18 13.605 0.698 -3.835 1.00 0.00 C ATOM 276 CG ARG A 18 15.051 0.223 -3.773 1.00 0.00 C ATOM 277 CD ARG A 18 15.988 1.388 -3.528 1.00 0.00 C ATOM 278 NE ARG A 18 15.963 2.343 -4.651 1.00 0.00 N ATOM 279 CZ ARG A 18 16.271 3.646 -4.579 1.00 0.00 C ATOM 280 NH1 ARG A 18 16.590 4.206 -3.410 1.00 0.00 N ATOM 281 NH2 ARG A 18 16.248 4.389 -5.681 1.00 0.00 N ATOM 0 H ARG A 18 11.002 0.365 -5.435 1.00 0.00 H new ATOM 0 HA ARG A 18 12.920 -0.742 -5.255 1.00 0.00 H new ATOM 0 HB2 ARG A 18 13.549 1.550 -4.512 1.00 0.00 H new ATOM 0 HB3 ARG A 18 13.316 1.057 -2.847 1.00 0.00 H new ATOM 0 HG2 ARG A 18 15.163 -0.514 -2.977 1.00 0.00 H new ATOM 0 HG3 ARG A 18 15.316 -0.273 -4.707 1.00 0.00 H new ATOM 0 HD2 ARG A 18 15.704 1.898 -2.608 1.00 0.00 H new ATOM 0 HD3 ARG A 18 17.003 1.017 -3.386 1.00 0.00 H new ATOM 0 HE ARG A 18 15.687 1.980 -5.564 1.00 0.00 H new ATOM 0 HH11 ARG A 18 16.601 3.642 -2.560 1.00 0.00 H new ATOM 0 HH12 ARG A 18 16.823 5.198 -3.366 1.00 0.00 H new ATOM 0 HH21 ARG A 18 15.997 3.967 -6.575 1.00 0.00 H new ATOM 0 HH22 ARG A 18 16.481 5.381 -5.632 1.00 0.00 H new TER 295 ARG A 18