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 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 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 Single : A 1 GLY N :NH3+ 180:sc= -0.0613 (180deg=-0.0613) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.717 -0.224 -0.532 1.00 0.00 N ATOM 2 CA GLY A 1 -11.340 -1.159 0.511 1.00 0.00 C ATOM 3 C GLY A 1 -9.901 -1.598 0.401 1.00 0.00 C ATOM 4 O GLY A 1 -9.291 -2.012 1.394 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.714 0.047 -0.412 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.502 -0.697 1.485 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.988 -2.034 0.462 1.00 0.00 H new ATOM 8 N VAL A 2 -9.349 -1.495 -0.791 1.00 0.00 N ATOM 9 CA VAL A 2 -7.985 -1.884 -1.050 1.00 0.00 C ATOM 10 C VAL A 2 -7.075 -0.748 -0.664 1.00 0.00 C ATOM 11 O VAL A 2 -6.859 0.204 -1.428 1.00 0.00 O ATOM 12 CB VAL A 2 -7.756 -2.282 -2.534 1.00 0.00 C ATOM 13 CG1 VAL A 2 -6.309 -2.708 -2.770 1.00 0.00 C ATOM 14 CG2 VAL A 2 -8.703 -3.402 -2.934 1.00 0.00 C ATOM 0 H VAL A 2 -9.840 -1.136 -1.610 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.761 -2.768 -0.452 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.960 -1.408 -3.153 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.176 -2.981 -3.817 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.642 -1.882 -2.523 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.074 -3.565 -2.139 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.530 -3.670 -3.976 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.525 -4.272 -2.302 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.733 -3.069 -2.811 1.00 0.00 H new HETATM 24 N ABA A 3 -6.631 -0.815 0.540 1.00 0.00 N HETATM 25 CA ABA A 3 -5.740 0.153 1.102 1.00 0.00 C HETATM 26 C ABA A 3 -4.292 -0.406 1.065 1.00 0.00 C HETATM 27 O ABA A 3 -4.090 -1.571 0.691 1.00 0.00 O HETATM 28 CB ABA A 3 -6.220 0.492 2.535 1.00 0.00 C HETATM 29 CG ABA A 3 -5.520 1.648 3.221 1.00 0.00 C HETATM 0 HG3 ABA A 3 -5.659 2.557 2.636 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -4.455 1.430 3.305 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -5.941 1.790 4.216 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -6.101 -0.397 3.155 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -7.287 0.713 2.495 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.740 1.079 0.526 1.00 0.00 H new ATOM 37 N ARG A 4 -3.329 0.411 1.465 1.00 0.00 N ATOM 38 CA ARG A 4 -1.898 0.095 1.485 1.00 0.00 C ATOM 39 C ARG A 4 -1.579 -1.239 2.176 1.00 0.00 C ATOM 40 O ARG A 4 -1.871 -1.441 3.354 1.00 0.00 O ATOM 41 CB ARG A 4 -1.161 1.249 2.193 1.00 0.00 C ATOM 42 CG ARG A 4 0.253 0.930 2.656 1.00 0.00 C ATOM 43 CD ARG A 4 0.884 2.120 3.354 1.00 0.00 C ATOM 44 NE ARG A 4 2.017 1.724 4.195 1.00 0.00 N ATOM 45 CZ ARG A 4 2.899 2.563 4.752 1.00 0.00 C ATOM 46 NH1 ARG A 4 2.963 3.840 4.363 1.00 0.00 N ATOM 47 NH2 ARG A 4 3.744 2.106 5.676 1.00 0.00 N ATOM 0 H ARG A 4 -3.526 1.354 1.800 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.563 -0.015 0.454 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.120 2.102 1.516 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.748 1.557 3.058 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.233 0.077 3.334 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.863 0.642 1.799 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.220 2.841 2.609 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.134 2.620 3.967 1.00 0.00 H new ATOM 0 HE ARG A 4 2.144 0.727 4.370 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.336 4.183 3.635 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.639 4.471 4.794 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.715 1.125 5.953 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.420 2.738 6.106 1.00 0.00 H new HETATM 61 N ABA A 5 -0.995 -2.144 1.411 1.00 0.00 N HETATM 62 CA ABA A 5 -0.555 -3.439 1.918 1.00 0.00 C HETATM 63 C ABA A 5 0.900 -3.641 1.559 1.00 0.00 C HETATM 64 O ABA A 5 1.384 -4.759 1.457 1.00 0.00 O HETATM 65 CB ABA A 5 -1.393 -4.594 1.340 1.00 0.00 C HETATM 66 CG ABA A 5 -2.861 -4.535 1.674 1.00 0.00 C HETATM 0 HG3 ABA A 5 -3.286 -3.611 1.283 1.00 0.00 H new HETATM 0 HG2 ABA A 5 -2.989 -4.564 2.756 1.00 0.00 H new HETATM 0 HG1 ABA A 5 -3.371 -5.388 1.225 1.00 0.00 H new HETATM 0 HB3 ABA A 5 -0.988 -5.537 1.707 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -1.281 -4.599 0.256 1.00 0.00 H new HETATM 0 HA ABA A 5 -0.686 -3.444 3.000 1.00 0.00 H new ATOM 74 N VAL A 6 1.581 -2.549 1.384 1.00 0.00 N ATOM 75 CA VAL A 6 2.972 -2.557 0.957 1.00 0.00 C ATOM 76 C VAL A 6 3.766 -1.650 1.871 1.00 0.00 C ATOM 77 O VAL A 6 3.411 -0.477 2.051 1.00 0.00 O ATOM 78 CB VAL A 6 3.139 -2.024 -0.496 1.00 0.00 C ATOM 79 CG1 VAL A 6 4.574 -2.208 -0.992 1.00 0.00 C ATOM 80 CG2 VAL A 6 2.143 -2.651 -1.461 1.00 0.00 C ATOM 0 H VAL A 6 1.197 -1.616 1.531 1.00 0.00 H new ATOM 0 HA VAL A 6 3.324 -3.588 0.996 1.00 0.00 H new ATOM 0 HB VAL A 6 2.923 -0.956 -0.466 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.659 -1.826 -2.009 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.257 -1.662 -0.341 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.830 -3.267 -0.979 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.301 -2.246 -2.461 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.286 -3.731 -1.480 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.128 -2.425 -1.134 1.00 0.00 H new HETATM 90 N ABA A 7 4.810 -2.171 2.436 1.00 0.00 N HETATM 91 CA ABA A 7 5.650 -1.410 3.325 1.00 0.00 C HETATM 92 C ABA A 7 7.119 -1.738 3.059 1.00 0.00 C HETATM 93 O ABA A 7 7.832 -2.280 3.903 1.00 0.00 O HETATM 94 CB ABA A 7 5.269 -1.662 4.795 1.00 0.00 C HETATM 95 CG ABA A 7 5.923 -0.702 5.777 1.00 0.00 C HETATM 0 HG3 ABA A 7 5.627 0.320 5.539 1.00 0.00 H new HETATM 0 HG2 ABA A 7 7.007 -0.791 5.706 1.00 0.00 H new HETATM 0 HG1 ABA A 7 5.604 -0.945 6.791 1.00 0.00 H new HETATM 0 HB3 ABA A 7 5.545 -2.682 5.061 1.00 0.00 H new HETATM 0 HB2 ABA A 7 4.186 -1.588 4.897 1.00 0.00 H new HETATM 0 HA ABA A 7 5.497 -0.348 3.133 1.00 0.00 H new HETATM 0 H ABA A 7 5.229 -2.811 1.761 1.00 0.00 H new ATOM 103 N ARG A 8 7.551 -1.441 1.870 1.00 0.00 N ATOM 104 CA ARG A 8 8.911 -1.629 1.497 1.00 0.00 C ATOM 105 C ARG A 8 9.618 -0.329 1.742 1.00 0.00 C ATOM 106 O ARG A 8 9.024 0.735 1.598 1.00 0.00 O ATOM 107 CB ARG A 8 9.012 -2.036 0.035 1.00 0.00 C ATOM 108 CG ARG A 8 8.425 -3.405 -0.268 1.00 0.00 C ATOM 109 CD ARG A 8 8.544 -3.732 -1.742 1.00 0.00 C ATOM 110 NE ARG A 8 9.941 -3.712 -2.196 1.00 0.00 N ATOM 111 CZ ARG A 8 10.339 -3.552 -3.464 1.00 0.00 C ATOM 112 NH1 ARG A 8 9.442 -3.443 -4.439 1.00 0.00 N ATOM 113 NH2 ARG A 8 11.634 -3.522 -3.746 1.00 0.00 N ATOM 0 H ARG A 8 6.962 -1.059 1.130 1.00 0.00 H new ATOM 0 HA ARG A 8 9.368 -2.427 2.082 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.502 -1.290 -0.575 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.061 -2.028 -0.262 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.941 -4.164 0.319 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.377 -3.429 0.030 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.115 -4.716 -1.932 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.964 -3.014 -2.321 1.00 0.00 H new ATOM 0 HE ARG A 8 10.666 -3.829 -1.488 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.446 -3.481 -4.222 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.750 -3.321 -5.404 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.321 -3.621 -2.999 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.943 -3.400 -4.710 1.00 0.00 H new ATOM 127 N ARG A 9 10.850 -0.413 2.120 1.00 0.00 N ATOM 128 CA ARG A 9 11.635 0.752 2.513 1.00 0.00 C ATOM 129 C ARG A 9 11.896 1.687 1.356 1.00 0.00 C ATOM 130 O ARG A 9 12.776 1.456 0.530 1.00 0.00 O ATOM 131 CB ARG A 9 12.934 0.348 3.195 1.00 0.00 C ATOM 132 CG ARG A 9 12.726 -0.459 4.462 1.00 0.00 C ATOM 133 CD ARG A 9 11.940 0.328 5.487 1.00 0.00 C ATOM 134 NE ARG A 9 11.749 -0.424 6.715 1.00 0.00 N ATOM 135 CZ ARG A 9 11.420 0.103 7.883 1.00 0.00 C ATOM 136 NH1 ARG A 9 11.197 1.409 7.984 1.00 0.00 N ATOM 137 NH2 ARG A 9 11.310 -0.674 8.948 1.00 0.00 N ATOM 0 H ARG A 9 11.363 -1.293 2.172 1.00 0.00 H new ATOM 0 HA ARG A 9 11.033 1.301 3.237 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.536 -0.234 2.497 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.504 1.246 3.435 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.198 -1.383 4.226 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.692 -0.742 4.879 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.462 1.259 5.709 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.969 0.598 5.071 1.00 0.00 H new ATOM 0 HE ARG A 9 11.878 -1.435 6.674 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.279 2.006 7.161 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.943 1.815 8.885 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.479 -1.677 8.867 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.057 -0.270 9.850 1.00 0.00 H new ATOM 151 N GLY A 10 11.120 2.739 1.307 1.00 0.00 N ATOM 152 CA GLY A 10 11.228 3.703 0.251 1.00 0.00 C ATOM 153 C GLY A 10 10.170 3.486 -0.795 1.00 0.00 C ATOM 154 O GLY A 10 9.973 4.312 -1.673 1.00 0.00 O ATOM 0 H GLY A 10 10.399 2.948 1.997 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.136 4.708 0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.215 3.635 -0.207 1.00 0.00 H new ATOM 158 N VAL A 11 9.468 2.373 -0.685 1.00 0.00 N ATOM 159 CA VAL A 11 8.433 2.010 -1.628 1.00 0.00 C ATOM 160 C VAL A 11 7.181 1.605 -0.833 1.00 0.00 C ATOM 161 O VAL A 11 6.677 0.472 -0.918 1.00 0.00 O ATOM 162 CB VAL A 11 8.877 0.838 -2.591 1.00 0.00 C ATOM 163 CG1 VAL A 11 7.852 0.609 -3.708 1.00 0.00 C ATOM 164 CG2 VAL A 11 10.256 1.095 -3.195 1.00 0.00 C ATOM 0 H VAL A 11 9.602 1.695 0.065 1.00 0.00 H new ATOM 0 HA VAL A 11 8.226 2.869 -2.266 1.00 0.00 H new ATOM 0 HB VAL A 11 8.932 -0.064 -1.981 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.190 -0.204 -4.351 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.888 0.349 -3.270 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.748 1.519 -4.298 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.526 0.267 -3.851 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.235 2.021 -3.769 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.993 1.180 -2.396 1.00 0.00 H new HETATM 174 N ABA A 12 6.727 2.504 0.001 1.00 0.00 N HETATM 175 CA ABA A 12 5.521 2.282 0.759 1.00 0.00 C HETATM 176 C ABA A 12 4.357 2.746 -0.081 1.00 0.00 C HETATM 177 O ABA A 12 3.925 3.899 0.019 1.00 0.00 O HETATM 178 CB ABA A 12 5.553 3.028 2.104 1.00 0.00 C HETATM 179 CG ABA A 12 6.647 2.566 3.042 1.00 0.00 C HETATM 0 HG3 ABA A 12 7.618 2.715 2.570 1.00 0.00 H new HETATM 0 HG2 ABA A 12 6.511 1.508 3.266 1.00 0.00 H new HETATM 0 HG1 ABA A 12 6.601 3.141 3.967 1.00 0.00 H new HETATM 0 HB3 ABA A 12 4.589 2.905 2.598 1.00 0.00 H new HETATM 0 HB2 ABA A 12 5.679 4.094 1.913 1.00 0.00 H new HETATM 0 HA ABA A 12 5.425 1.222 0.992 1.00 0.00 H new ATOM 187 N ARG A 13 3.898 1.862 -0.940 1.00 0.00 N ATOM 188 CA ARG A 13 2.839 2.152 -1.883 1.00 0.00 C ATOM 189 C ARG A 13 1.541 2.453 -1.144 1.00 0.00 C ATOM 190 O ARG A 13 0.948 1.567 -0.513 1.00 0.00 O ATOM 191 CB ARG A 13 2.641 0.964 -2.837 1.00 0.00 C ATOM 192 CG ARG A 13 1.746 1.256 -4.038 1.00 0.00 C ATOM 193 CD ARG A 13 2.409 2.247 -4.988 1.00 0.00 C ATOM 194 NE ARG A 13 3.683 1.722 -5.519 1.00 0.00 N ATOM 195 CZ ARG A 13 4.729 2.465 -5.907 1.00 0.00 C ATOM 196 NH1 ARG A 13 4.670 3.789 -5.857 1.00 0.00 N ATOM 197 NH2 ARG A 13 5.830 1.869 -6.347 1.00 0.00 N ATOM 0 H ARG A 13 4.255 0.909 -1.004 1.00 0.00 H new ATOM 0 HA ARG A 13 3.121 3.029 -2.466 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.617 0.638 -3.198 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.215 0.132 -2.277 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.529 0.329 -4.568 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.792 1.658 -3.696 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.733 2.468 -5.814 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.591 3.186 -4.466 1.00 0.00 H new ATOM 0 HE ARG A 13 3.775 0.709 -5.597 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.824 4.249 -5.521 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.471 4.347 -6.154 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.877 0.851 -6.389 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.629 2.429 -6.644 1.00 0.00 H new HETATM 211 N ABA A 14 1.128 3.693 -1.192 1.00 0.00 N HETATM 212 CA ABA A 14 -0.096 4.099 -0.569 1.00 0.00 C HETATM 213 C ABA A 14 -1.216 4.017 -1.578 1.00 0.00 C HETATM 214 O ABA A 14 -1.066 4.455 -2.721 1.00 0.00 O HETATM 215 CB ABA A 14 0.013 5.513 0.009 1.00 0.00 C HETATM 216 CG ABA A 14 1.046 5.642 1.107 1.00 0.00 C HETATM 0 HG3 ABA A 14 2.028 5.375 0.716 1.00 0.00 H new HETATM 0 HG2 ABA A 14 0.789 4.974 1.929 1.00 0.00 H new HETATM 0 HG1 ABA A 14 1.067 6.670 1.468 1.00 0.00 H new HETATM 0 HB3 ABA A 14 -0.959 5.812 0.400 1.00 0.00 H new HETATM 0 HB2 ABA A 14 0.261 6.207 -0.795 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.307 3.428 0.263 1.00 0.00 H new ATOM 224 N VAL A 15 -2.289 3.431 -1.179 1.00 0.00 N ATOM 225 CA VAL A 15 -3.437 3.261 -2.011 1.00 0.00 C ATOM 226 C VAL A 15 -4.622 3.091 -1.096 1.00 0.00 C ATOM 227 O VAL A 15 -4.445 2.669 0.052 1.00 0.00 O ATOM 228 CB VAL A 15 -3.269 2.023 -2.977 1.00 0.00 C ATOM 229 CG1 VAL A 15 -3.037 0.722 -2.214 1.00 0.00 C ATOM 230 CG2 VAL A 15 -4.445 1.879 -3.943 1.00 0.00 C ATOM 0 H VAL A 15 -2.400 3.045 -0.241 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.575 4.129 -2.656 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.376 2.224 -3.569 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.928 -0.100 -2.921 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.131 0.808 -1.615 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.887 0.527 -1.560 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.284 1.014 -4.586 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.366 1.743 -3.377 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.525 2.777 -4.556 1.00 0.00 H new HETATM 240 N ABA A 16 -5.767 3.496 -1.542 1.00 0.00 N HETATM 241 CA ABA A 16 -6.993 3.334 -0.805 1.00 0.00 C HETATM 242 C ABA A 16 -8.135 3.451 -1.785 1.00 0.00 C HETATM 243 O ABA A 16 -8.695 4.535 -1.994 1.00 0.00 O HETATM 244 CB ABA A 16 -7.108 4.370 0.333 1.00 0.00 C HETATM 245 CG ABA A 16 -8.298 4.161 1.246 1.00 0.00 C HETATM 0 HG3 ABA A 16 -8.229 3.179 1.714 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -9.218 4.222 0.665 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -8.304 4.931 2.017 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -7.170 5.367 -0.103 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -6.197 4.340 0.930 1.00 0.00 H new HETATM 0 HA ABA A 16 -7.016 2.356 -0.324 1.00 0.00 H new HETATM 0 H ABA A 16 -5.795 3.657 -2.549 1.00 0.00 H new ATOM 253 N ARG A 17 -8.423 2.345 -2.439 1.00 0.00 N ATOM 254 CA ARG A 17 -9.448 2.283 -3.447 1.00 0.00 C ATOM 255 C ARG A 17 -10.382 1.108 -3.202 1.00 0.00 C ATOM 256 O ARG A 17 -9.979 -0.062 -3.326 1.00 0.00 O ATOM 257 CB ARG A 17 -8.840 2.158 -4.859 1.00 0.00 C ATOM 258 CG ARG A 17 -7.930 3.309 -5.293 1.00 0.00 C ATOM 259 CD ARG A 17 -8.659 4.649 -5.294 1.00 0.00 C ATOM 260 NE ARG A 17 -9.818 4.654 -6.196 1.00 0.00 N ATOM 261 CZ ARG A 17 -10.838 5.521 -6.130 1.00 0.00 C ATOM 262 NH1 ARG A 17 -10.832 6.482 -5.219 1.00 0.00 N ATOM 263 NH2 ARG A 17 -11.861 5.429 -6.981 1.00 0.00 N ATOM 0 H ARG A 17 -7.945 1.458 -2.281 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.013 3.213 -3.385 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.270 1.230 -4.909 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.654 2.071 -5.579 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.072 3.364 -4.623 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.542 3.107 -6.292 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.989 4.881 -4.281 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.967 5.436 -5.592 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.849 3.944 -6.928 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.051 6.562 -4.568 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.608 7.142 -5.169 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.871 4.695 -7.689 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.633 6.093 -6.924 1.00 0.00 H new ATOM 277 N ARG A 18 -11.610 1.431 -2.830 1.00 0.00 N ATOM 278 CA ARG A 18 -12.698 0.472 -2.627 1.00 0.00 C ATOM 279 C ARG A 18 -12.327 -0.625 -1.624 1.00 0.00 C ATOM 280 O ARG A 18 -12.561 -1.813 -1.858 1.00 0.00 O ATOM 281 CB ARG A 18 -13.124 -0.135 -3.967 1.00 0.00 C ATOM 282 CG ARG A 18 -13.582 0.885 -4.999 1.00 0.00 C ATOM 283 CD ARG A 18 -13.993 0.213 -6.298 1.00 0.00 C ATOM 284 NE ARG A 18 -15.185 -0.630 -6.145 1.00 0.00 N ATOM 285 CZ ARG A 18 -15.413 -1.782 -6.792 1.00 0.00 C ATOM 286 NH1 ARG A 18 -14.500 -2.280 -7.630 1.00 0.00 N ATOM 287 NH2 ARG A 18 -16.550 -2.428 -6.599 1.00 0.00 N ATOM 0 H ARG A 18 -11.892 2.395 -2.654 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.540 1.017 -2.200 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.288 -0.701 -4.379 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.933 -0.844 -3.791 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.421 1.455 -4.601 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.778 1.595 -5.193 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.186 0.976 -7.052 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.167 -0.396 -6.665 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.900 -0.312 -5.491 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -13.622 -1.783 -7.781 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -14.681 -3.157 -8.119 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -17.249 -2.050 -5.960 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.728 -3.305 -7.089 1.00 0.00 H new TER 301 ARG A 18