USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 162 hydrogens (42 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 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 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 -10.751 -1.690 -2.789 1.00 0.00 N ATOM 2 CA GLY A 1 -10.358 -2.644 -3.792 1.00 0.00 C ATOM 3 C GLY A 1 -8.859 -2.810 -3.771 1.00 0.00 C ATOM 4 O GLY A 1 -8.334 -3.930 -3.787 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.785 -1.576 -2.804 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.843 -3.602 -3.607 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.683 -2.307 -4.776 1.00 0.00 H new ATOM 8 N VAL A 2 -8.162 -1.700 -3.727 1.00 0.00 N ATOM 9 CA VAL A 2 -6.724 -1.714 -3.620 1.00 0.00 C ATOM 10 C VAL A 2 -6.258 -0.905 -2.403 1.00 0.00 C ATOM 11 O VAL A 2 -5.827 0.246 -2.486 1.00 0.00 O ATOM 12 CB VAL A 2 -5.989 -1.311 -4.957 1.00 0.00 C ATOM 13 CG1 VAL A 2 -6.384 0.069 -5.472 1.00 0.00 C ATOM 14 CG2 VAL A 2 -4.467 -1.438 -4.825 1.00 0.00 C ATOM 0 H VAL A 2 -8.573 -0.767 -3.764 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.427 -2.749 -3.453 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.327 -2.025 -5.708 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.842 0.282 -6.393 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.456 0.091 -5.668 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.137 0.821 -4.723 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.995 -1.152 -5.765 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.115 -0.783 -4.028 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.207 -2.470 -4.588 1.00 0.00 H new HETATM 24 N ABA A 3 -6.392 -1.518 -1.271 1.00 0.00 N HETATM 25 CA ABA A 3 -5.976 -0.928 -0.024 1.00 0.00 C HETATM 26 C ABA A 3 -4.594 -1.460 0.322 1.00 0.00 C HETATM 27 O ABA A 3 -4.446 -2.442 1.065 1.00 0.00 O HETATM 28 CB ABA A 3 -6.995 -1.227 1.090 1.00 0.00 C HETATM 29 CG ABA A 3 -6.686 -0.562 2.423 1.00 0.00 C HETATM 0 HG3 ABA A 3 -6.667 0.520 2.294 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -5.715 -0.902 2.783 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -7.455 -0.827 3.149 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -7.045 -2.306 1.239 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -7.982 -0.905 0.758 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.928 0.157 -0.122 1.00 0.00 H new ATOM 37 N ARG A 4 -3.593 -0.849 -0.242 1.00 0.00 N ATOM 38 CA ARG A 4 -2.237 -1.274 -0.025 1.00 0.00 C ATOM 39 C ARG A 4 -1.573 -0.303 0.931 1.00 0.00 C ATOM 40 O ARG A 4 -1.246 0.826 0.552 1.00 0.00 O ATOM 41 CB ARG A 4 -1.457 -1.294 -1.341 1.00 0.00 C ATOM 42 CG ARG A 4 -0.115 -2.036 -1.278 1.00 0.00 C ATOM 43 CD ARG A 4 -0.263 -3.567 -1.341 1.00 0.00 C ATOM 44 NE ARG A 4 -1.004 -4.174 -0.214 1.00 0.00 N ATOM 45 CZ ARG A 4 -1.672 -5.349 -0.292 1.00 0.00 C ATOM 46 NH1 ARG A 4 -1.753 -5.996 -1.453 1.00 0.00 N ATOM 47 NH2 ARG A 4 -2.253 -5.856 0.782 1.00 0.00 N ATOM 0 H ARG A 4 -3.691 -0.046 -0.863 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.242 -2.282 0.390 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.077 -1.757 -2.109 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.274 -0.266 -1.655 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.515 -1.704 -2.103 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.399 -1.765 -0.356 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.768 -3.829 -2.271 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.732 -4.011 -1.382 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.012 -3.677 0.677 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.311 -5.607 -2.286 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.257 -6.881 -1.510 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.199 -5.362 1.673 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.756 -6.741 0.720 1.00 0.00 H new HETATM 61 N ABA A 5 -1.406 -0.725 2.154 1.00 0.00 N HETATM 62 CA ABA A 5 -0.787 0.087 3.174 1.00 0.00 C HETATM 63 C ABA A 5 0.432 -0.637 3.737 1.00 0.00 C HETATM 64 O ABA A 5 0.363 -1.294 4.781 1.00 0.00 O HETATM 65 CB ABA A 5 -1.785 0.418 4.293 1.00 0.00 C HETATM 66 CG ABA A 5 -2.991 1.219 3.836 1.00 0.00 C HETATM 0 HG3 ABA A 5 -3.536 0.656 3.079 1.00 0.00 H new HETATM 0 HG2 ABA A 5 -2.659 2.167 3.414 1.00 0.00 H new HETATM 0 HG1 ABA A 5 -3.645 1.410 4.687 1.00 0.00 H new HETATM 0 HB3 ABA A 5 -1.267 0.976 5.073 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -2.131 -0.513 4.743 1.00 0.00 H new HETATM 0 HA ABA A 5 -0.467 1.028 2.726 1.00 0.00 H new ATOM 74 N VAL A 6 1.540 -0.524 3.042 1.00 0.00 N ATOM 75 CA VAL A 6 2.783 -1.160 3.423 1.00 0.00 C ATOM 76 C VAL A 6 3.945 -0.178 3.308 1.00 0.00 C ATOM 77 O VAL A 6 4.030 0.589 2.338 1.00 0.00 O ATOM 78 CB VAL A 6 3.096 -2.430 2.566 1.00 0.00 C ATOM 79 CG1 VAL A 6 2.144 -3.567 2.881 1.00 0.00 C ATOM 80 CG2 VAL A 6 3.067 -2.117 1.068 1.00 0.00 C ATOM 0 H VAL A 6 1.606 0.021 2.182 1.00 0.00 H new ATOM 0 HA VAL A 6 2.663 -1.477 4.459 1.00 0.00 H new ATOM 0 HB VAL A 6 4.104 -2.747 2.831 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.393 -4.431 2.266 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.232 -3.834 3.934 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.121 -3.254 2.670 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.289 -3.022 0.503 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.078 -1.750 0.792 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.813 -1.356 0.841 1.00 0.00 H new HETATM 90 N ABA A 7 4.801 -0.170 4.300 1.00 0.00 N HETATM 91 CA ABA A 7 5.985 0.652 4.289 1.00 0.00 C HETATM 92 C ABA A 7 7.188 -0.232 4.005 1.00 0.00 C HETATM 93 O ABA A 7 7.843 -0.728 4.923 1.00 0.00 O HETATM 94 CB ABA A 7 6.157 1.363 5.634 1.00 0.00 C HETATM 95 CG ABA A 7 5.012 2.278 5.994 1.00 0.00 C HETATM 0 HG3 ABA A 7 4.089 1.701 6.051 1.00 0.00 H new HETATM 0 HG2 ABA A 7 4.910 3.051 5.232 1.00 0.00 H new HETATM 0 HG1 ABA A 7 5.208 2.744 6.960 1.00 0.00 H new HETATM 0 HB3 ABA A 7 7.079 1.943 5.612 1.00 0.00 H new HETATM 0 HB2 ABA A 7 6.271 0.614 6.418 1.00 0.00 H new HETATM 0 HA ABA A 7 5.894 1.414 3.515 1.00 0.00 H new ATOM 103 N ARG A 8 7.440 -0.464 2.741 1.00 0.00 N ATOM 104 CA ARG A 8 8.517 -1.311 2.299 1.00 0.00 C ATOM 105 C ARG A 8 9.423 -0.464 1.417 1.00 0.00 C ATOM 106 O ARG A 8 8.957 0.465 0.769 1.00 0.00 O ATOM 107 CB ARG A 8 7.935 -2.514 1.521 1.00 0.00 C ATOM 108 CG ARG A 8 6.874 -3.285 2.312 1.00 0.00 C ATOM 109 CD ARG A 8 6.202 -4.394 1.496 1.00 0.00 C ATOM 110 NE ARG A 8 7.050 -5.577 1.291 1.00 0.00 N ATOM 111 CZ ARG A 8 6.842 -6.518 0.347 1.00 0.00 C ATOM 112 NH1 ARG A 8 5.882 -6.364 -0.567 1.00 0.00 N ATOM 113 NH2 ARG A 8 7.603 -7.599 0.320 1.00 0.00 N ATOM 0 H ARG A 8 6.893 -0.063 1.979 1.00 0.00 H new ATOM 0 HA ARG A 8 9.089 -1.708 3.138 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.497 -2.158 0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.745 -3.193 1.254 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.336 -3.723 3.197 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.113 -2.588 2.662 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.285 -4.699 2.001 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.913 -3.993 0.525 1.00 0.00 H new ATOM 0 HE ARG A 8 7.854 -5.695 1.907 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.297 -5.529 -0.556 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.733 -7.082 -1.276 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.344 -7.719 1.011 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.449 -8.313 -0.392 1.00 0.00 H new ATOM 127 N ARG A 9 10.703 -0.757 1.427 1.00 0.00 N ATOM 128 CA ARG A 9 11.706 0.019 0.683 1.00 0.00 C ATOM 129 C ARG A 9 11.440 -0.015 -0.821 1.00 0.00 C ATOM 130 O ARG A 9 11.658 -1.040 -1.481 1.00 0.00 O ATOM 131 CB ARG A 9 13.123 -0.499 0.957 1.00 0.00 C ATOM 132 CG ARG A 9 13.594 -0.395 2.396 1.00 0.00 C ATOM 133 CD ARG A 9 14.996 -0.972 2.522 1.00 0.00 C ATOM 134 NE ARG A 9 15.519 -0.933 3.891 1.00 0.00 N ATOM 135 CZ ARG A 9 16.455 -1.764 4.382 1.00 0.00 C ATOM 136 NH1 ARG A 9 16.897 -2.778 3.649 1.00 0.00 N ATOM 137 NH2 ARG A 9 16.931 -1.580 5.605 1.00 0.00 N ATOM 0 H ARG A 9 11.094 -1.541 1.949 1.00 0.00 H new ATOM 0 HA ARG A 9 11.627 1.049 1.031 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.173 -1.544 0.652 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.820 0.051 0.325 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.590 0.647 2.715 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.909 -0.932 3.052 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.989 -2.004 2.173 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.669 -0.418 1.867 1.00 0.00 H new ATOM 0 HE ARG A 9 15.144 -0.222 4.519 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.527 -2.929 2.711 1.00 0.00 H new ATOM 0 HH12 ARG A 9 17.607 -3.407 4.024 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.587 -0.807 6.175 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.641 -2.211 5.976 1.00 0.00 H new ATOM 151 N GLY A 10 10.942 1.087 -1.346 1.00 0.00 N ATOM 152 CA GLY A 10 10.653 1.185 -2.761 1.00 0.00 C ATOM 153 C GLY A 10 9.178 1.040 -3.022 1.00 0.00 C ATOM 154 O GLY A 10 8.655 1.489 -4.054 1.00 0.00 O ATOM 0 H GLY A 10 10.729 1.929 -0.811 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.000 2.146 -3.141 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.199 0.412 -3.302 1.00 0.00 H new ATOM 158 N VAL A 11 8.503 0.439 -2.078 1.00 0.00 N ATOM 159 CA VAL A 11 7.094 0.182 -2.160 1.00 0.00 C ATOM 160 C VAL A 11 6.436 0.726 -0.898 1.00 0.00 C ATOM 161 O VAL A 11 5.952 -0.012 -0.032 1.00 0.00 O ATOM 162 CB VAL A 11 6.781 -1.348 -2.340 1.00 0.00 C ATOM 163 CG1 VAL A 11 5.280 -1.596 -2.495 1.00 0.00 C ATOM 164 CG2 VAL A 11 7.523 -1.913 -3.545 1.00 0.00 C ATOM 0 H VAL A 11 8.929 0.108 -1.212 1.00 0.00 H new ATOM 0 HA VAL A 11 6.692 0.682 -3.042 1.00 0.00 H new ATOM 0 HB VAL A 11 7.123 -1.858 -1.439 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.098 -2.664 -2.617 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.759 -1.239 -1.607 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.912 -1.063 -3.371 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.292 -2.973 -3.651 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.212 -1.382 -4.445 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.596 -1.788 -3.403 1.00 0.00 H new HETATM 174 N ABA A 12 6.507 2.015 -0.753 1.00 0.00 N HETATM 175 CA ABA A 12 5.851 2.680 0.336 1.00 0.00 C HETATM 176 C ABA A 12 4.505 3.111 -0.160 1.00 0.00 C HETATM 177 O ABA A 12 4.384 4.111 -0.877 1.00 0.00 O HETATM 178 CB ABA A 12 6.657 3.889 0.829 1.00 0.00 C HETATM 179 CG ABA A 12 8.000 3.534 1.421 1.00 0.00 C HETATM 0 HG3 ABA A 12 8.607 3.029 0.670 1.00 0.00 H new HETATM 0 HG2 ABA A 12 7.857 2.873 2.276 1.00 0.00 H new HETATM 0 HG1 ABA A 12 8.506 4.443 1.745 1.00 0.00 H new HETATM 0 HB3 ABA A 12 6.071 4.422 1.578 1.00 0.00 H new HETATM 0 HB2 ABA A 12 6.809 4.575 -0.004 1.00 0.00 H new HETATM 0 HA ABA A 12 5.758 2.004 1.186 1.00 0.00 H new ATOM 187 N ARG A 13 3.514 2.337 0.137 1.00 0.00 N ATOM 188 CA ARG A 13 2.200 2.626 -0.309 1.00 0.00 C ATOM 189 C ARG A 13 1.278 2.767 0.871 1.00 0.00 C ATOM 190 O ARG A 13 1.378 2.009 1.839 1.00 0.00 O ATOM 191 CB ARG A 13 1.691 1.558 -1.282 1.00 0.00 C ATOM 192 CG ARG A 13 2.533 1.421 -2.554 1.00 0.00 C ATOM 193 CD ARG A 13 1.860 0.514 -3.574 1.00 0.00 C ATOM 194 NE ARG A 13 2.683 0.289 -4.776 1.00 0.00 N ATOM 195 CZ ARG A 13 2.314 0.597 -6.039 1.00 0.00 C ATOM 196 NH1 ARG A 13 1.285 1.400 -6.261 1.00 0.00 N ATOM 197 NH2 ARG A 13 3.026 0.149 -7.062 1.00 0.00 N ATOM 0 H ARG A 13 3.597 1.488 0.696 1.00 0.00 H new ATOM 0 HA ARG A 13 2.221 3.571 -0.852 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.667 0.596 -0.769 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.665 1.796 -1.562 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.695 2.406 -2.992 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.514 1.020 -2.300 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.638 -0.446 -3.108 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.907 0.953 -3.870 1.00 0.00 H new ATOM 0 HE ARG A 13 3.603 -0.132 -4.644 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.765 1.791 -5.476 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.013 1.628 -7.217 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.851 -0.427 -6.896 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.749 0.380 -8.016 1.00 0.00 H new HETATM 211 N ABA A 14 0.429 3.734 0.805 1.00 0.00 N HETATM 212 CA ABA A 14 -0.525 4.007 1.845 1.00 0.00 C HETATM 213 C ABA A 14 -1.794 4.465 1.162 1.00 0.00 C HETATM 214 O ABA A 14 -2.288 5.579 1.359 1.00 0.00 O HETATM 215 CB ABA A 14 0.030 5.078 2.815 1.00 0.00 C HETATM 216 CG ABA A 14 -0.798 5.280 4.076 1.00 0.00 C HETATM 0 HG3 ABA A 14 -0.847 4.344 4.633 1.00 0.00 H new HETATM 0 HG2 ABA A 14 -1.806 5.593 3.803 1.00 0.00 H new HETATM 0 HG1 ABA A 14 -0.335 6.048 4.696 1.00 0.00 H new HETATM 0 HB3 ABA A 14 0.099 6.028 2.285 1.00 0.00 H new HETATM 0 HB2 ABA A 14 1.044 4.799 3.102 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.726 3.122 2.448 1.00 0.00 H new HETATM 0 H ABA A 14 0.170 3.866 -0.173 1.00 0.00 H new ATOM 224 N VAL A 15 -2.289 3.614 0.310 1.00 0.00 N ATOM 225 CA VAL A 15 -3.451 3.928 -0.454 1.00 0.00 C ATOM 226 C VAL A 15 -4.657 3.202 0.097 1.00 0.00 C ATOM 227 O VAL A 15 -4.696 1.966 0.167 1.00 0.00 O ATOM 228 CB VAL A 15 -3.263 3.680 -1.988 1.00 0.00 C ATOM 229 CG1 VAL A 15 -2.226 4.644 -2.541 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.840 2.241 -2.288 1.00 0.00 C ATOM 0 H VAL A 15 -1.898 2.689 0.129 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.622 5.000 -0.355 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.226 3.850 -2.470 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.098 4.468 -3.609 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.560 5.669 -2.380 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.275 4.487 -2.031 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.721 2.114 -3.364 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.894 2.029 -1.791 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.604 1.554 -1.923 1.00 0.00 H new HETATM 240 N ABA A 16 -5.612 3.962 0.532 1.00 0.00 N HETATM 241 CA ABA A 16 -6.804 3.425 1.111 1.00 0.00 C HETATM 242 C ABA A 16 -7.915 3.498 0.082 1.00 0.00 C HETATM 243 O ABA A 16 -8.684 4.457 0.027 1.00 0.00 O HETATM 244 CB ABA A 16 -7.167 4.197 2.393 1.00 0.00 C HETATM 245 CG ABA A 16 -8.354 3.632 3.143 1.00 0.00 C HETATM 0 HG3 ABA A 16 -8.142 2.604 3.438 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -9.233 3.651 2.499 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -8.542 4.234 4.032 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -7.377 5.234 2.132 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -6.302 4.204 3.056 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.652 2.383 1.394 1.00 0.00 H new ATOM 253 N ARG A 17 -7.953 2.515 -0.768 1.00 0.00 N ATOM 254 CA ARG A 17 -8.926 2.451 -1.808 1.00 0.00 C ATOM 255 C ARG A 17 -9.760 1.217 -1.603 1.00 0.00 C ATOM 256 O ARG A 17 -9.263 0.207 -1.091 1.00 0.00 O ATOM 257 CB ARG A 17 -8.241 2.387 -3.174 1.00 0.00 C ATOM 258 CG ARG A 17 -7.260 3.516 -3.445 1.00 0.00 C ATOM 259 CD ARG A 17 -7.947 4.865 -3.442 1.00 0.00 C ATOM 260 NE ARG A 17 -6.989 5.950 -3.615 1.00 0.00 N ATOM 261 CZ ARG A 17 -7.288 7.243 -3.668 1.00 0.00 C ATOM 262 NH1 ARG A 17 -8.559 7.645 -3.697 1.00 0.00 N ATOM 263 NH2 ARG A 17 -6.310 8.136 -3.761 1.00 0.00 N ATOM 0 H ARG A 17 -7.302 1.730 -0.755 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.553 3.342 -1.778 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.713 1.437 -3.256 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.006 2.395 -3.950 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.475 3.505 -2.689 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.777 3.355 -4.409 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.687 4.900 -4.242 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.485 4.999 -2.504 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.005 5.695 -3.703 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.312 6.957 -3.678 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.778 8.640 -3.738 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.338 7.827 -3.791 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.530 9.131 -3.802 1.00 0.00 H new ATOM 277 N ARG A 18 -11.012 1.299 -1.951 1.00 0.00 N ATOM 278 CA ARG A 18 -11.916 0.174 -1.852 1.00 0.00 C ATOM 279 C ARG A 18 -11.671 -0.785 -3.003 1.00 0.00 C ATOM 280 O ARG A 18 -12.273 -0.662 -4.084 1.00 0.00 O ATOM 281 CB ARG A 18 -13.372 0.642 -1.833 1.00 0.00 C ATOM 282 CG ARG A 18 -13.773 1.497 -0.621 1.00 0.00 C ATOM 283 CD ARG A 18 -13.662 0.730 0.709 1.00 0.00 C ATOM 284 NE ARG A 18 -12.275 0.538 1.169 1.00 0.00 N ATOM 285 CZ ARG A 18 -11.689 -0.637 1.432 1.00 0.00 C ATOM 286 NH1 ARG A 18 -12.355 -1.769 1.273 1.00 0.00 N ATOM 287 NH2 ARG A 18 -10.438 -0.668 1.871 1.00 0.00 N ATOM 0 H ARG A 18 -11.443 2.149 -2.314 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.725 -0.347 -0.914 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.564 1.215 -2.740 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -14.018 -0.235 -1.868 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.138 2.382 -0.580 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.798 1.846 -0.750 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.218 1.269 1.476 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.136 -0.245 0.596 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.710 1.377 1.299 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -13.322 -1.751 0.948 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.902 -2.660 1.475 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.924 0.202 2.008 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.990 -1.562 2.072 1.00 0.00 H new TER 301 ARG A 18