USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, 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 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 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.273 1.003 0.137 1.00 0.00 N ATOM 2 CA GLY A 1 -10.989 0.865 1.536 1.00 0.00 C ATOM 3 C GLY A 1 -9.519 0.780 1.812 1.00 0.00 C ATOM 4 O GLY A 1 -8.911 1.735 2.296 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.302 1.058 -0.005 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.409 1.714 2.075 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.480 -0.030 1.918 1.00 0.00 H new ATOM 8 N VAL A 2 -8.933 -0.347 1.490 1.00 0.00 N ATOM 9 CA VAL A 2 -7.534 -0.583 1.757 1.00 0.00 C ATOM 10 C VAL A 2 -6.806 -1.223 0.577 1.00 0.00 C ATOM 11 O VAL A 2 -7.044 -2.375 0.207 1.00 0.00 O ATOM 12 CB VAL A 2 -7.261 -1.410 3.065 1.00 0.00 C ATOM 13 CG1 VAL A 2 -7.594 -0.616 4.316 1.00 0.00 C ATOM 14 CG2 VAL A 2 -8.021 -2.728 3.078 1.00 0.00 C ATOM 0 H VAL A 2 -9.411 -1.126 1.036 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.127 0.415 1.917 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.193 -1.629 3.065 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.391 -1.224 5.198 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.982 0.286 4.348 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.648 -0.339 4.301 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.802 -3.265 4.001 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.091 -2.531 3.018 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.715 -3.333 2.224 1.00 0.00 H new HETATM 24 N ABA A 3 -5.986 -0.451 -0.046 1.00 0.00 N HETATM 25 CA ABA A 3 -5.091 -0.945 -1.045 1.00 0.00 C HETATM 26 C ABA A 3 -3.754 -0.324 -0.769 1.00 0.00 C HETATM 27 O ABA A 3 -3.550 0.869 -0.970 1.00 0.00 O HETATM 28 CB ABA A 3 -5.579 -0.663 -2.459 1.00 0.00 C HETATM 29 CG ABA A 3 -4.696 -1.247 -3.550 1.00 0.00 C HETATM 0 HG3 ABA A 3 -4.648 -2.330 -3.438 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -3.693 -0.829 -3.469 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -5.113 -1.001 -4.526 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -5.646 0.416 -2.600 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -6.587 -1.063 -2.570 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.027 -2.032 -0.992 1.00 0.00 H new HETATM 0 H ABA A 3 -5.649 0.198 0.665 1.00 0.00 H new ATOM 37 N ARG A 4 -2.896 -1.099 -0.215 1.00 0.00 N ATOM 38 CA ARG A 4 -1.628 -0.656 0.238 1.00 0.00 C ATOM 39 C ARG A 4 -0.589 -1.710 -0.017 1.00 0.00 C ATOM 40 O ARG A 4 -0.819 -2.901 0.237 1.00 0.00 O ATOM 41 CB ARG A 4 -1.740 -0.308 1.727 1.00 0.00 C ATOM 42 CG ARG A 4 -2.552 -1.316 2.536 1.00 0.00 C ATOM 43 CD ARG A 4 -2.723 -0.888 3.986 1.00 0.00 C ATOM 44 NE ARG A 4 -1.516 -1.105 4.779 1.00 0.00 N ATOM 45 CZ ARG A 4 -1.286 -0.568 5.981 1.00 0.00 C ATOM 46 NH1 ARG A 4 -2.094 0.377 6.473 1.00 0.00 N ATOM 47 NH2 ARG A 4 -0.239 -0.968 6.687 1.00 0.00 N ATOM 0 H ARG A 4 -3.062 -2.093 -0.059 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.316 0.235 -0.307 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.738 -0.239 2.151 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.197 0.677 1.827 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.533 -1.440 2.078 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.059 -2.288 2.502 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.992 0.168 4.021 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.550 -1.442 4.430 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.795 -1.711 4.387 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.896 0.696 5.930 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.908 0.779 7.392 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.386 -1.682 6.313 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.058 -0.562 7.605 1.00 0.00 H new HETATM 61 N ABA A 5 0.516 -1.283 -0.563 1.00 0.00 N HETATM 62 CA ABA A 5 1.632 -2.155 -0.855 1.00 0.00 C HETATM 63 C ABA A 5 2.304 -2.570 0.439 1.00 0.00 C HETATM 64 O ABA A 5 2.088 -1.931 1.494 1.00 0.00 O HETATM 65 CB ABA A 5 2.640 -1.454 -1.778 1.00 0.00 C HETATM 66 CG ABA A 5 2.071 -1.072 -3.129 1.00 0.00 C HETATM 0 HG3 ABA A 5 1.232 -0.390 -2.991 1.00 0.00 H new HETATM 0 HG2 ABA A 5 1.729 -1.968 -3.646 1.00 0.00 H new HETATM 0 HG1 ABA A 5 2.842 -0.582 -3.723 1.00 0.00 H new HETATM 0 HB3 ABA A 5 3.498 -2.110 -1.928 1.00 0.00 H new HETATM 0 HB2 ABA A 5 3.008 -0.556 -1.282 1.00 0.00 H new HETATM 0 HA ABA A 5 1.262 -3.042 -1.368 1.00 0.00 H new ATOM 74 N VAL A 6 3.084 -3.636 0.372 1.00 0.00 N ATOM 75 CA VAL A 6 3.791 -4.159 1.522 1.00 0.00 C ATOM 76 C VAL A 6 4.684 -3.077 2.131 1.00 0.00 C ATOM 77 O VAL A 6 5.347 -2.322 1.415 1.00 0.00 O ATOM 78 CB VAL A 6 4.599 -5.447 1.161 1.00 0.00 C ATOM 79 CG1 VAL A 6 5.628 -5.202 0.065 1.00 0.00 C ATOM 80 CG2 VAL A 6 5.247 -6.066 2.390 1.00 0.00 C ATOM 0 H VAL A 6 3.243 -4.163 -0.487 1.00 0.00 H new ATOM 0 HA VAL A 6 3.057 -4.452 2.273 1.00 0.00 H new ATOM 0 HB VAL A 6 3.877 -6.161 0.766 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.161 -6.129 -0.147 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.123 -4.859 -0.838 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.337 -4.443 0.395 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.800 -6.959 2.099 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.931 -5.347 2.842 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.476 -6.336 3.111 1.00 0.00 H new HETATM 90 N ABA A 7 4.645 -2.981 3.440 1.00 0.00 N HETATM 91 CA ABA A 7 5.339 -1.935 4.164 1.00 0.00 C HETATM 92 C ABA A 7 6.839 -2.084 4.090 1.00 0.00 C HETATM 93 O ABA A 7 7.450 -2.844 4.856 1.00 0.00 O HETATM 94 CB ABA A 7 4.857 -1.851 5.612 1.00 0.00 C HETATM 95 CG ABA A 7 3.400 -1.470 5.743 1.00 0.00 C HETATM 0 HG3 ABA A 7 2.783 -2.213 5.237 1.00 0.00 H new HETATM 0 HG2 ABA A 7 3.237 -0.493 5.289 1.00 0.00 H new HETATM 0 HG1 ABA A 7 3.128 -1.430 6.798 1.00 0.00 H new HETATM 0 HB3 ABA A 7 5.464 -1.121 6.147 1.00 0.00 H new HETATM 0 HB2 ABA A 7 5.017 -2.814 6.096 1.00 0.00 H new HETATM 0 HA ABA A 7 5.093 -0.993 3.673 1.00 0.00 H new ATOM 103 N ARG A 8 7.411 -1.398 3.137 1.00 0.00 N ATOM 104 CA ARG A 8 8.821 -1.358 2.906 1.00 0.00 C ATOM 105 C ARG A 8 9.211 0.104 2.825 1.00 0.00 C ATOM 106 O ARG A 8 8.407 0.934 2.369 1.00 0.00 O ATOM 107 CB ARG A 8 9.145 -2.048 1.573 1.00 0.00 C ATOM 108 CG ARG A 8 8.657 -3.484 1.470 1.00 0.00 C ATOM 109 CD ARG A 8 9.388 -4.406 2.429 1.00 0.00 C ATOM 110 NE ARG A 8 8.797 -5.753 2.436 1.00 0.00 N ATOM 111 CZ ARG A 8 9.362 -6.853 1.926 1.00 0.00 C ATOM 112 NH1 ARG A 8 10.550 -6.779 1.351 1.00 0.00 N ATOM 113 NH2 ARG A 8 8.732 -8.028 1.997 1.00 0.00 N ATOM 0 H ARG A 8 6.881 -0.830 2.476 1.00 0.00 H new ATOM 0 HA ARG A 8 9.364 -1.868 3.702 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.703 -1.469 0.762 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.225 -2.033 1.424 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.588 -3.519 1.679 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.794 -3.841 0.449 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.438 -4.470 2.145 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.355 -3.987 3.435 1.00 0.00 H new ATOM 0 HE ARG A 8 7.878 -5.857 2.866 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.035 -5.884 1.296 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.981 -7.617 0.962 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.816 -8.090 2.441 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.167 -8.864 1.607 1.00 0.00 H new ATOM 127 N ARG A 9 10.386 0.440 3.293 1.00 0.00 N ATOM 128 CA ARG A 9 10.864 1.811 3.217 1.00 0.00 C ATOM 129 C ARG A 9 11.315 2.118 1.808 1.00 0.00 C ATOM 130 O ARG A 9 12.436 1.794 1.412 1.00 0.00 O ATOM 131 CB ARG A 9 11.991 2.081 4.218 1.00 0.00 C ATOM 132 CG ARG A 9 11.557 2.046 5.674 1.00 0.00 C ATOM 133 CD ARG A 9 10.528 3.123 5.977 1.00 0.00 C ATOM 134 NE ARG A 9 10.116 3.109 7.382 1.00 0.00 N ATOM 135 CZ ARG A 9 9.157 3.885 7.913 1.00 0.00 C ATOM 136 NH1 ARG A 9 8.495 4.754 7.148 1.00 0.00 N ATOM 137 NH2 ARG A 9 8.859 3.777 9.211 1.00 0.00 N ATOM 0 H ARG A 9 11.035 -0.212 3.732 1.00 0.00 H new ATOM 0 HA ARG A 9 10.038 2.471 3.482 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.779 1.343 4.068 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.425 3.058 4.004 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.139 1.067 5.906 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.427 2.182 6.317 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.943 4.100 5.731 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.654 2.978 5.342 1.00 0.00 H new ATOM 0 HE ARG A 9 10.595 2.459 8.006 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.716 4.831 6.155 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.767 5.341 7.556 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.359 3.107 9.795 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.131 4.365 9.618 1.00 0.00 H new ATOM 151 N GLY A 10 10.428 2.691 1.058 1.00 0.00 N ATOM 152 CA GLY A 10 10.689 3.022 -0.308 1.00 0.00 C ATOM 153 C GLY A 10 9.406 3.022 -1.072 1.00 0.00 C ATOM 154 O GLY A 10 8.993 4.043 -1.618 1.00 0.00 O ATOM 0 H GLY A 10 9.494 2.945 1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.163 4.001 -0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.383 2.302 -0.742 1.00 0.00 H new ATOM 158 N VAL A 11 8.743 1.890 -1.085 1.00 0.00 N ATOM 159 CA VAL A 11 7.474 1.778 -1.749 1.00 0.00 C ATOM 160 C VAL A 11 6.466 1.157 -0.825 1.00 0.00 C ATOM 161 O VAL A 11 6.460 -0.044 -0.600 1.00 0.00 O ATOM 162 CB VAL A 11 7.542 0.992 -3.097 1.00 0.00 C ATOM 163 CG1 VAL A 11 6.156 0.840 -3.720 1.00 0.00 C ATOM 164 CG2 VAL A 11 8.440 1.722 -4.067 1.00 0.00 C ATOM 0 H VAL A 11 9.067 1.031 -0.640 1.00 0.00 H new ATOM 0 HA VAL A 11 7.165 2.791 -2.008 1.00 0.00 H new ATOM 0 HB VAL A 11 7.941 -0.001 -2.887 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.237 0.289 -4.657 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.506 0.296 -3.034 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.734 1.826 -3.914 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.485 1.171 -5.006 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.042 2.720 -4.251 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.442 1.803 -3.645 1.00 0.00 H new HETATM 174 N ABA A 12 5.659 1.997 -0.273 1.00 0.00 N HETATM 175 CA ABA A 12 4.584 1.613 0.588 1.00 0.00 C HETATM 176 C ABA A 12 3.397 2.456 0.166 1.00 0.00 C HETATM 177 O ABA A 12 2.859 3.274 0.926 1.00 0.00 O HETATM 178 CB ABA A 12 4.961 1.841 2.071 1.00 0.00 C HETATM 179 CG ABA A 12 3.925 1.342 3.066 1.00 0.00 C HETATM 0 HG3 ABA A 12 3.783 0.269 2.936 1.00 0.00 H new HETATM 0 HG2 ABA A 12 2.979 1.857 2.896 1.00 0.00 H new HETATM 0 HG1 ABA A 12 4.269 1.542 4.081 1.00 0.00 H new HETATM 0 HB3 ABA A 12 5.119 2.907 2.233 1.00 0.00 H new HETATM 0 HB2 ABA A 12 5.910 1.344 2.273 1.00 0.00 H new HETATM 0 HA ABA A 12 4.352 0.551 0.503 1.00 0.00 H new HETATM 0 H ABA A 12 5.511 2.711 -0.986 1.00 0.00 H new ATOM 187 N ARG A 13 3.044 2.297 -1.091 1.00 0.00 N ATOM 188 CA ARG A 13 1.968 3.053 -1.687 1.00 0.00 C ATOM 189 C ARG A 13 0.654 2.664 -1.064 1.00 0.00 C ATOM 190 O ARG A 13 0.317 1.480 -1.000 1.00 0.00 O ATOM 191 CB ARG A 13 1.907 2.857 -3.205 1.00 0.00 C ATOM 192 CG ARG A 13 3.165 3.261 -3.951 1.00 0.00 C ATOM 193 CD ARG A 13 2.988 3.075 -5.451 1.00 0.00 C ATOM 194 NE ARG A 13 4.230 3.313 -6.216 1.00 0.00 N ATOM 195 CZ ARG A 13 4.324 3.170 -7.555 1.00 0.00 C ATOM 196 NH1 ARG A 13 3.235 2.899 -8.268 1.00 0.00 N ATOM 197 NH2 ARG A 13 5.494 3.308 -8.174 1.00 0.00 N ATOM 0 H ARG A 13 3.496 1.640 -1.727 1.00 0.00 H new ATOM 0 HA ARG A 13 2.162 4.108 -1.496 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.699 1.807 -3.413 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.068 3.432 -3.598 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.403 4.303 -3.735 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.007 2.663 -3.603 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.637 2.062 -5.646 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.214 3.755 -5.806 1.00 0.00 H new ATOM 0 HE ARG A 13 5.063 3.602 -5.703 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.333 2.800 -7.803 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.302 2.790 -9.280 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.333 3.524 -7.636 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.552 3.197 -9.186 1.00 0.00 H new HETATM 211 N ABA A 14 -0.062 3.642 -0.598 1.00 0.00 N HETATM 212 CA ABA A 14 -1.329 3.429 0.019 1.00 0.00 C HETATM 213 C ABA A 14 -2.397 4.090 -0.839 1.00 0.00 C HETATM 214 O ABA A 14 -3.034 5.083 -0.450 1.00 0.00 O HETATM 215 CB ABA A 14 -1.322 3.987 1.460 1.00 0.00 C HETATM 216 CG ABA A 14 -2.570 3.669 2.270 1.00 0.00 C HETATM 0 HG3 ABA A 14 -2.685 2.588 2.351 1.00 0.00 H new HETATM 0 HG2 ABA A 14 -3.444 4.091 1.773 1.00 0.00 H new HETATM 0 HG1 ABA A 14 -2.476 4.100 3.267 1.00 0.00 H new HETATM 0 HB3 ABA A 14 -1.200 5.069 1.416 1.00 0.00 H new HETATM 0 HB2 ABA A 14 -0.453 3.589 1.985 1.00 0.00 H new HETATM 0 HA ABA A 14 -1.545 2.363 0.092 1.00 0.00 H new ATOM 224 N VAL A 15 -2.535 3.586 -2.032 1.00 0.00 N ATOM 225 CA VAL A 15 -3.547 4.055 -2.933 1.00 0.00 C ATOM 226 C VAL A 15 -4.827 3.275 -2.674 1.00 0.00 C ATOM 227 O VAL A 15 -5.061 2.216 -3.225 1.00 0.00 O ATOM 228 CB VAL A 15 -3.086 3.972 -4.427 1.00 0.00 C ATOM 229 CG1 VAL A 15 -2.039 5.037 -4.702 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.497 2.597 -4.756 1.00 0.00 C ATOM 0 H VAL A 15 -1.950 2.839 -2.407 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.735 5.113 -2.749 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.962 4.133 -5.055 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.722 4.975 -5.743 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.463 6.023 -4.510 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.179 4.879 -4.051 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.187 2.574 -5.801 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.634 2.409 -4.118 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.250 1.828 -4.584 1.00 0.00 H new HETATM 240 N ABA A 16 -5.648 3.838 -1.825 1.00 0.00 N HETATM 241 CA ABA A 16 -6.851 3.196 -1.330 1.00 0.00 C HETATM 242 C ABA A 16 -7.835 2.850 -2.425 1.00 0.00 C HETATM 243 O ABA A 16 -8.423 3.722 -3.064 1.00 0.00 O HETATM 244 CB ABA A 16 -7.517 4.043 -0.248 1.00 0.00 C HETATM 245 CG ABA A 16 -6.652 4.252 0.980 1.00 0.00 C HETATM 0 HG3 ABA A 16 -5.730 4.758 0.694 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -6.413 3.286 1.425 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -7.191 4.862 1.705 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -8.450 3.566 0.052 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -7.777 5.015 -0.668 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.534 2.250 -0.891 1.00 0.00 H new ATOM 253 N ARG A 17 -7.977 1.579 -2.660 1.00 0.00 N ATOM 254 CA ARG A 17 -8.931 1.088 -3.597 1.00 0.00 C ATOM 255 C ARG A 17 -9.985 0.323 -2.849 1.00 0.00 C ATOM 256 O ARG A 17 -9.742 -0.792 -2.380 1.00 0.00 O ATOM 257 CB ARG A 17 -8.267 0.221 -4.671 1.00 0.00 C ATOM 258 CG ARG A 17 -7.268 0.972 -5.549 1.00 0.00 C ATOM 259 CD ARG A 17 -7.946 2.112 -6.289 1.00 0.00 C ATOM 260 NE ARG A 17 -9.073 1.625 -7.099 1.00 0.00 N ATOM 261 CZ ARG A 17 -10.211 2.289 -7.316 1.00 0.00 C ATOM 262 NH1 ARG A 17 -10.405 3.489 -6.773 1.00 0.00 N ATOM 263 NH2 ARG A 17 -11.153 1.753 -8.066 1.00 0.00 N ATOM 0 H ARG A 17 -7.428 0.852 -2.201 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.392 1.927 -4.119 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.755 -0.610 -4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.042 -0.208 -5.306 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.459 1.364 -4.933 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.819 0.284 -6.266 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.303 2.853 -5.573 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.222 2.613 -6.932 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.978 0.705 -7.530 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.682 3.907 -6.187 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.277 3.991 -6.943 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.012 0.832 -8.480 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.023 2.260 -8.232 1.00 0.00 H new ATOM 277 N ARG A 18 -11.131 0.967 -2.683 1.00 0.00 N ATOM 278 CA ARG A 18 -12.282 0.420 -1.974 1.00 0.00 C ATOM 279 C ARG A 18 -11.977 0.100 -0.507 1.00 0.00 C ATOM 280 O ARG A 18 -12.364 -0.951 0.022 1.00 0.00 O ATOM 281 CB ARG A 18 -12.895 -0.766 -2.710 1.00 0.00 C ATOM 282 CG ARG A 18 -13.539 -0.391 -4.031 1.00 0.00 C ATOM 283 CD ARG A 18 -14.191 -1.584 -4.684 1.00 0.00 C ATOM 284 NE ARG A 18 -14.919 -1.204 -5.901 1.00 0.00 N ATOM 285 CZ ARG A 18 -15.872 -1.943 -6.485 1.00 0.00 C ATOM 286 NH1 ARG A 18 -16.189 -3.141 -6.004 1.00 0.00 N ATOM 287 NH2 ARG A 18 -16.506 -1.482 -7.550 1.00 0.00 N ATOM 0 H ARG A 18 -11.292 1.907 -3.046 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.036 1.207 -1.959 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.120 -1.511 -2.891 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.643 -1.233 -2.070 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.284 0.388 -3.866 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.785 0.025 -4.700 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.431 -2.325 -4.931 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.878 -2.054 -3.980 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.682 -0.311 -6.334 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.705 -3.505 -5.183 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.916 -3.696 -6.456 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.269 -0.564 -7.927 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -17.231 -2.044 -7.995 1.00 0.00 H new TER 301 ARG A 18