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 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 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= -0.076 (180deg=-0.076) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.641 -1.528 -2.277 1.00 0.00 N ATOM 2 CA GLY A 1 -10.326 -2.687 -3.058 1.00 0.00 C ATOM 3 C GLY A 1 -8.833 -2.932 -3.094 1.00 0.00 C ATOM 4 O GLY A 1 -8.379 -4.074 -2.995 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.671 -1.384 -2.270 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.830 -3.558 -2.641 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.701 -2.558 -4.073 1.00 0.00 H new ATOM 8 N VAL A 2 -8.067 -1.862 -3.188 1.00 0.00 N ATOM 9 CA VAL A 2 -6.614 -1.936 -3.289 1.00 0.00 C ATOM 10 C VAL A 2 -5.929 -0.876 -2.411 1.00 0.00 C ATOM 11 O VAL A 2 -5.585 0.221 -2.862 1.00 0.00 O ATOM 12 CB VAL A 2 -6.093 -1.855 -4.772 1.00 0.00 C ATOM 13 CG1 VAL A 2 -6.353 -3.156 -5.506 1.00 0.00 C ATOM 14 CG2 VAL A 2 -6.746 -0.703 -5.538 1.00 0.00 C ATOM 0 H VAL A 2 -8.433 -0.910 -3.197 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.340 -2.922 -2.913 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.019 -1.674 -4.723 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.985 -3.077 -6.529 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.838 -3.970 -4.997 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.424 -3.358 -5.521 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.361 -0.680 -6.557 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.826 -0.848 -5.561 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.517 0.240 -5.042 1.00 0.00 H new HETATM 24 N ABA A 3 -5.749 -1.200 -1.160 1.00 0.00 N HETATM 25 CA ABA A 3 -5.115 -0.295 -0.225 1.00 0.00 C HETATM 26 C ABA A 3 -4.079 -1.035 0.618 1.00 0.00 C HETATM 27 O ABA A 3 -4.333 -1.456 1.753 1.00 0.00 O HETATM 28 CB ABA A 3 -6.166 0.444 0.623 1.00 0.00 C HETATM 29 CG ABA A 3 -7.171 -0.450 1.318 1.00 0.00 C HETATM 0 HG3 ABA A 3 -6.649 -1.130 1.991 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -7.720 -1.027 0.574 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -7.868 0.162 1.890 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -6.705 1.140 -0.019 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -5.650 1.039 1.376 1.00 0.00 H new HETATM 0 HA ABA A 3 -4.576 0.472 -0.782 1.00 0.00 H new HETATM 0 H ABA A 3 -5.477 -2.183 -1.182 1.00 0.00 H new ATOM 37 N ARG A 4 -2.911 -1.192 0.050 1.00 0.00 N ATOM 38 CA ARG A 4 -1.856 -1.937 0.693 1.00 0.00 C ATOM 39 C ARG A 4 -1.100 -1.088 1.689 1.00 0.00 C ATOM 40 O ARG A 4 -0.427 -0.115 1.320 1.00 0.00 O ATOM 41 CB ARG A 4 -0.891 -2.530 -0.334 1.00 0.00 C ATOM 42 CG ARG A 4 -1.555 -3.471 -1.313 1.00 0.00 C ATOM 43 CD ARG A 4 -0.558 -4.060 -2.285 1.00 0.00 C ATOM 44 NE ARG A 4 -1.222 -4.903 -3.282 1.00 0.00 N ATOM 45 CZ ARG A 4 -0.622 -5.496 -4.322 1.00 0.00 C ATOM 46 NH1 ARG A 4 0.681 -5.344 -4.528 1.00 0.00 N ATOM 47 NH2 ARG A 4 -1.337 -6.240 -5.157 1.00 0.00 N ATOM 0 H ARG A 4 -2.664 -0.811 -0.863 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.330 -2.755 1.236 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.417 -1.719 -0.887 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.098 -3.064 0.190 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.050 -4.274 -0.767 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.329 -2.936 -1.864 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.018 -3.257 -2.786 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.180 -4.649 -1.740 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.226 -5.051 -3.175 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.235 -4.771 -3.891 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.128 -5.800 -5.323 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.339 -6.358 -5.005 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.885 -6.694 -5.951 1.00 0.00 H new HETATM 61 N ABA A 5 -1.230 -1.435 2.937 1.00 0.00 N HETATM 62 CA ABA A 5 -0.505 -0.788 3.990 1.00 0.00 C HETATM 63 C ABA A 5 0.800 -1.554 4.167 1.00 0.00 C HETATM 64 O ABA A 5 0.920 -2.452 5.011 1.00 0.00 O HETATM 65 CB ABA A 5 -1.335 -0.776 5.292 1.00 0.00 C HETATM 66 CG ABA A 5 -0.674 -0.038 6.446 1.00 0.00 C HETATM 0 HG3 ABA A 5 -0.506 1.002 6.165 1.00 0.00 H new HETATM 0 HG2 ABA A 5 0.281 -0.509 6.680 1.00 0.00 H new HETATM 0 HG1 ABA A 5 -1.322 -0.077 7.322 1.00 0.00 H new HETATM 0 HB3 ABA A 5 -1.528 -1.805 5.596 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -2.303 -0.317 5.089 1.00 0.00 H new HETATM 0 HA ABA A 5 -0.299 0.254 3.743 1.00 0.00 H new ATOM 74 N VAL A 6 1.741 -1.237 3.324 1.00 0.00 N ATOM 75 CA VAL A 6 3.015 -1.904 3.282 1.00 0.00 C ATOM 76 C VAL A 6 4.132 -0.897 3.595 1.00 0.00 C ATOM 77 O VAL A 6 3.968 0.300 3.383 1.00 0.00 O ATOM 78 CB VAL A 6 3.208 -2.600 1.885 1.00 0.00 C ATOM 79 CG1 VAL A 6 3.049 -1.619 0.738 1.00 0.00 C ATOM 80 CG2 VAL A 6 4.533 -3.337 1.777 1.00 0.00 C ATOM 0 H VAL A 6 1.644 -0.494 2.632 1.00 0.00 H new ATOM 0 HA VAL A 6 3.056 -2.686 4.040 1.00 0.00 H new ATOM 0 HB VAL A 6 2.415 -3.344 1.809 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.190 -2.140 -0.209 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.050 -1.184 0.767 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.793 -0.827 0.831 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.614 -3.798 0.793 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.353 -2.633 1.916 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.584 -4.109 2.545 1.00 0.00 H new HETATM 90 N ABA A 7 5.217 -1.376 4.147 1.00 0.00 N HETATM 91 CA ABA A 7 6.320 -0.535 4.516 1.00 0.00 C HETATM 92 C ABA A 7 7.638 -1.016 3.884 1.00 0.00 C HETATM 93 O ABA A 7 8.575 -1.465 4.571 1.00 0.00 O HETATM 94 CB ABA A 7 6.406 -0.423 6.050 1.00 0.00 C HETATM 95 CG ABA A 7 6.320 -1.747 6.793 1.00 0.00 C HETATM 0 HG3 ABA A 7 7.139 -2.394 6.480 1.00 0.00 H new HETATM 0 HG2 ABA A 7 5.369 -2.230 6.567 1.00 0.00 H new HETATM 0 HG1 ABA A 7 6.390 -1.567 7.866 1.00 0.00 H new HETATM 0 HB3 ABA A 7 5.602 0.226 6.398 1.00 0.00 H new HETATM 0 HB2 ABA A 7 7.345 0.064 6.312 1.00 0.00 H new HETATM 0 HA ABA A 7 6.146 0.465 4.119 1.00 0.00 H new ATOM 103 N ARG A 8 7.707 -0.931 2.582 1.00 0.00 N ATOM 104 CA ARG A 8 8.870 -1.312 1.844 1.00 0.00 C ATOM 105 C ARG A 8 9.535 -0.071 1.299 1.00 0.00 C ATOM 106 O ARG A 8 8.917 0.987 1.213 1.00 0.00 O ATOM 107 CB ARG A 8 8.492 -2.256 0.706 1.00 0.00 C ATOM 108 CG ARG A 8 8.083 -3.652 1.147 1.00 0.00 C ATOM 109 CD ARG A 8 9.263 -4.374 1.744 1.00 0.00 C ATOM 110 NE ARG A 8 8.976 -5.757 2.083 1.00 0.00 N ATOM 111 CZ ARG A 8 9.918 -6.664 2.335 1.00 0.00 C ATOM 112 NH1 ARG A 8 11.203 -6.313 2.285 1.00 0.00 N ATOM 113 NH2 ARG A 8 9.580 -7.908 2.636 1.00 0.00 N ATOM 0 H ARG A 8 6.942 -0.589 2.000 1.00 0.00 H new ATOM 0 HA ARG A 8 9.563 -1.836 2.502 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.671 -1.813 0.142 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.339 -2.339 0.024 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.277 -3.589 1.879 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.697 -4.212 0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.094 -4.344 1.039 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.588 -3.847 2.641 1.00 0.00 H new ATOM 0 HE ARG A 8 8.000 -6.049 2.131 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.461 -5.353 2.055 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.928 -7.004 2.477 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.596 -8.174 2.675 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.304 -8.601 2.829 1.00 0.00 H new ATOM 127 N ARG A 9 10.784 -0.197 0.954 1.00 0.00 N ATOM 128 CA ARG A 9 11.553 0.914 0.443 1.00 0.00 C ATOM 129 C ARG A 9 11.275 1.082 -1.032 1.00 0.00 C ATOM 130 O ARG A 9 11.978 0.519 -1.884 1.00 0.00 O ATOM 131 CB ARG A 9 13.059 0.718 0.681 1.00 0.00 C ATOM 132 CG ARG A 9 13.464 0.505 2.137 1.00 0.00 C ATOM 133 CD ARG A 9 12.879 1.569 3.055 1.00 0.00 C ATOM 134 NE ARG A 9 13.184 2.932 2.614 1.00 0.00 N ATOM 135 CZ ARG A 9 12.589 4.030 3.089 1.00 0.00 C ATOM 136 NH1 ARG A 9 11.728 3.937 4.098 1.00 0.00 N ATOM 137 NH2 ARG A 9 12.858 5.216 2.556 1.00 0.00 N ATOM 0 H ARG A 9 11.304 -1.072 1.017 1.00 0.00 H new ATOM 0 HA ARG A 9 11.251 1.814 0.979 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.394 -0.140 0.098 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.588 1.590 0.297 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.131 -0.480 2.465 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.551 0.516 2.216 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.798 1.443 3.107 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.265 1.424 4.064 1.00 0.00 H new ATOM 0 HE ARG A 9 13.899 3.051 1.896 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.521 3.027 4.510 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.274 4.776 4.460 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.519 5.290 1.783 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.403 6.053 2.919 1.00 0.00 H new ATOM 151 N GLY A 10 10.276 1.847 -1.323 1.00 0.00 N ATOM 152 CA GLY A 10 9.841 2.053 -2.667 1.00 0.00 C ATOM 153 C GLY A 10 8.372 1.824 -2.745 1.00 0.00 C ATOM 154 O GLY A 10 7.616 2.686 -3.191 1.00 0.00 O ATOM 0 H GLY A 10 9.731 2.354 -0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.081 3.066 -2.989 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.364 1.373 -3.340 1.00 0.00 H new ATOM 158 N VAL A 11 7.956 0.682 -2.274 1.00 0.00 N ATOM 159 CA VAL A 11 6.562 0.351 -2.234 1.00 0.00 C ATOM 160 C VAL A 11 6.056 0.554 -0.819 1.00 0.00 C ATOM 161 O VAL A 11 6.079 -0.353 0.021 1.00 0.00 O ATOM 162 CB VAL A 11 6.274 -1.099 -2.720 1.00 0.00 C ATOM 163 CG1 VAL A 11 4.774 -1.382 -2.724 1.00 0.00 C ATOM 164 CG2 VAL A 11 6.845 -1.321 -4.113 1.00 0.00 C ATOM 0 H VAL A 11 8.573 -0.043 -1.908 1.00 0.00 H new ATOM 0 HA VAL A 11 6.034 1.010 -2.923 1.00 0.00 H new ATOM 0 HB VAL A 11 6.758 -1.787 -2.026 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.597 -2.401 -3.067 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.379 -1.265 -1.715 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.273 -0.682 -3.393 1.00 0.00 H new ATOM 0 HG21 VAL A 11 6.633 -2.341 -4.435 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.388 -0.618 -4.810 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.923 -1.163 -4.094 1.00 0.00 H new HETATM 174 N ABA A 12 5.692 1.769 -0.537 1.00 0.00 N HETATM 175 CA ABA A 12 5.126 2.099 0.739 1.00 0.00 C HETATM 176 C ABA A 12 3.621 2.009 0.671 1.00 0.00 C HETATM 177 O ABA A 12 3.065 1.605 -0.362 1.00 0.00 O HETATM 178 CB ABA A 12 5.555 3.497 1.209 1.00 0.00 C HETATM 179 CG ABA A 12 7.031 3.629 1.475 1.00 0.00 C HETATM 0 HG3 ABA A 12 7.586 3.413 0.562 1.00 0.00 H new HETATM 0 HG2 ABA A 12 7.325 2.925 2.253 1.00 0.00 H new HETATM 0 HG1 ABA A 12 7.252 4.645 1.803 1.00 0.00 H new HETATM 0 HB3 ABA A 12 5.009 3.746 2.119 1.00 0.00 H new HETATM 0 HB2 ABA A 12 5.266 4.227 0.453 1.00 0.00 H new HETATM 0 HA ABA A 12 5.501 1.380 1.468 1.00 0.00 H new ATOM 187 N ARG A 13 2.981 2.371 1.755 1.00 0.00 N ATOM 188 CA ARG A 13 1.544 2.367 1.877 1.00 0.00 C ATOM 189 C ARG A 13 0.861 3.101 0.737 1.00 0.00 C ATOM 190 O ARG A 13 1.216 4.238 0.376 1.00 0.00 O ATOM 191 CB ARG A 13 1.128 2.951 3.219 1.00 0.00 C ATOM 192 CG ARG A 13 1.729 4.322 3.503 1.00 0.00 C ATOM 193 CD ARG A 13 1.288 4.860 4.843 1.00 0.00 C ATOM 194 NE ARG A 13 1.547 3.900 5.932 1.00 0.00 N ATOM 195 CZ ARG A 13 2.566 3.986 6.803 1.00 0.00 C ATOM 196 NH1 ARG A 13 3.468 4.951 6.680 1.00 0.00 N ATOM 197 NH2 ARG A 13 2.692 3.100 7.782 1.00 0.00 N ATOM 0 H ARG A 13 3.458 2.685 2.600 1.00 0.00 H new ATOM 0 HA ARG A 13 1.218 1.328 1.821 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.041 3.027 3.251 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.423 2.263 4.012 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.817 4.254 3.478 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.435 5.018 2.717 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.811 5.794 5.050 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.224 5.092 4.809 1.00 0.00 H new ATOM 0 HE ARG A 13 0.906 3.113 6.031 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.389 5.630 5.923 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.241 5.014 7.343 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.012 2.346 7.878 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.469 3.173 8.439 1.00 0.00 H new HETATM 211 N ABA A 14 -0.075 2.431 0.162 1.00 0.00 N HETATM 212 CA ABA A 14 -0.852 2.940 -0.922 1.00 0.00 C HETATM 213 C ABA A 14 -2.038 3.682 -0.341 1.00 0.00 C HETATM 214 O ABA A 14 -2.523 3.326 0.744 1.00 0.00 O HETATM 215 CB ABA A 14 -1.337 1.766 -1.776 1.00 0.00 C HETATM 216 CG ABA A 14 -0.218 0.933 -2.370 1.00 0.00 C HETATM 0 HG3 ABA A 14 0.391 0.517 -1.568 1.00 0.00 H new HETATM 0 HG2 ABA A 14 0.403 1.561 -3.009 1.00 0.00 H new HETATM 0 HG1 ABA A 14 -0.643 0.122 -2.961 1.00 0.00 H new HETATM 0 HB3 ABA A 14 -1.959 2.150 -2.585 1.00 0.00 H new HETATM 0 HB2 ABA A 14 -1.970 1.123 -1.165 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.262 3.613 -1.544 1.00 0.00 H new ATOM 224 N VAL A 15 -2.479 4.727 -1.033 1.00 0.00 N ATOM 225 CA VAL A 15 -3.646 5.498 -0.605 1.00 0.00 C ATOM 226 C VAL A 15 -4.858 4.583 -0.621 1.00 0.00 C ATOM 227 O VAL A 15 -4.955 3.686 -1.490 1.00 0.00 O ATOM 228 CB VAL A 15 -3.886 6.762 -1.508 1.00 0.00 C ATOM 229 CG1 VAL A 15 -4.170 6.409 -2.966 1.00 0.00 C ATOM 230 CG2 VAL A 15 -4.991 7.660 -0.948 1.00 0.00 C ATOM 0 H VAL A 15 -2.047 5.062 -1.894 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.470 5.872 0.404 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.949 7.318 -1.490 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.327 7.324 -3.538 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.322 5.863 -3.380 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.064 5.788 -3.022 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.125 8.522 -1.601 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.923 7.098 -0.892 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.713 8.001 0.049 1.00 0.00 H new HETATM 240 N ABA A 16 -5.736 4.780 0.342 1.00 0.00 N HETATM 241 CA ABA A 16 -6.890 3.929 0.549 1.00 0.00 C HETATM 242 C ABA A 16 -7.877 3.954 -0.600 1.00 0.00 C HETATM 243 O ABA A 16 -8.788 4.784 -0.653 1.00 0.00 O HETATM 244 CB ABA A 16 -7.591 4.227 1.878 1.00 0.00 C HETATM 245 CG ABA A 16 -6.760 3.876 3.093 1.00 0.00 C HETATM 0 HG3 ABA A 16 -5.833 4.450 3.078 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -6.527 2.811 3.080 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -7.320 4.114 3.998 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -8.529 3.673 1.917 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -7.845 5.286 1.916 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.493 2.915 0.592 1.00 0.00 H new ATOM 253 N ARG A 17 -7.658 3.079 -1.539 1.00 0.00 N ATOM 254 CA ARG A 17 -8.567 2.867 -2.604 1.00 0.00 C ATOM 255 C ARG A 17 -9.340 1.639 -2.248 1.00 0.00 C ATOM 256 O ARG A 17 -8.742 0.604 -1.952 1.00 0.00 O ATOM 257 CB ARG A 17 -7.833 2.662 -3.937 1.00 0.00 C ATOM 258 CG ARG A 17 -6.952 3.831 -4.365 1.00 0.00 C ATOM 259 CD ARG A 17 -7.754 5.119 -4.505 1.00 0.00 C ATOM 260 NE ARG A 17 -8.809 5.020 -5.524 1.00 0.00 N ATOM 261 CZ ARG A 17 -9.963 5.706 -5.511 1.00 0.00 C ATOM 262 NH1 ARG A 17 -10.300 6.450 -4.455 1.00 0.00 N ATOM 263 NH2 ARG A 17 -10.796 5.607 -6.532 1.00 0.00 N ATOM 0 H ARG A 17 -6.827 2.489 -1.578 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.215 3.734 -2.735 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.215 1.767 -3.862 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.571 2.476 -4.718 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.157 3.975 -3.633 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.472 3.596 -5.315 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.204 5.369 -3.544 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.080 5.936 -4.763 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.652 4.380 -6.302 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.678 6.501 -3.648 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.179 6.967 -4.455 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.561 5.011 -7.326 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.674 6.126 -6.526 1.00 0.00 H new ATOM 277 N ARG A 18 -10.639 1.759 -2.225 1.00 0.00 N ATOM 278 CA ARG A 18 -11.526 0.669 -1.854 1.00 0.00 C ATOM 279 C ARG A 18 -11.301 -0.513 -2.788 1.00 0.00 C ATOM 280 O ARG A 18 -11.671 -0.464 -3.971 1.00 0.00 O ATOM 281 CB ARG A 18 -12.988 1.131 -1.925 1.00 0.00 C ATOM 282 CG ARG A 18 -13.312 2.334 -1.047 1.00 0.00 C ATOM 283 CD ARG A 18 -14.764 2.752 -1.202 1.00 0.00 C ATOM 284 NE ARG A 18 -15.085 3.954 -0.420 1.00 0.00 N ATOM 285 CZ ARG A 18 -16.318 4.390 -0.145 1.00 0.00 C ATOM 286 NH1 ARG A 18 -17.377 3.678 -0.504 1.00 0.00 N ATOM 287 NH2 ARG A 18 -16.482 5.526 0.514 1.00 0.00 N ATOM 0 H ARG A 18 -11.126 2.623 -2.465 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.308 0.362 -0.831 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.229 1.376 -2.959 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.633 0.301 -1.636 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.110 2.091 -0.004 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.661 3.167 -1.312 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.975 2.939 -2.255 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.411 1.933 -0.887 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.303 4.500 -0.058 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -17.254 2.792 -0.993 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -18.315 4.017 -0.291 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.669 6.066 0.810 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -17.422 5.862 0.726 1.00 0.00 H new TER 301 ARG A 18