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 H2 : 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 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= -0.399 (180deg=-0.399) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.829 0.159 -3.760 1.00 0.00 N ATOM 2 CA GLY A 1 -8.941 -0.060 -4.851 1.00 0.00 C ATOM 3 C GLY A 1 -7.832 -0.955 -4.421 1.00 0.00 C ATOM 4 O GLY A 1 -7.739 -2.101 -4.861 1.00 0.00 O ATOM 0 H3 GLY A 1 -10.603 0.784 -4.062 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.479 -0.507 -5.687 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.539 0.890 -5.202 1.00 0.00 H new ATOM 8 N VAL A 2 -7.003 -0.452 -3.553 1.00 0.00 N ATOM 9 CA VAL A 2 -5.923 -1.208 -3.009 1.00 0.00 C ATOM 10 C VAL A 2 -5.583 -0.703 -1.616 1.00 0.00 C ATOM 11 O VAL A 2 -4.673 0.104 -1.414 1.00 0.00 O ATOM 12 CB VAL A 2 -4.682 -1.319 -3.975 1.00 0.00 C ATOM 13 CG1 VAL A 2 -4.151 0.034 -4.428 1.00 0.00 C ATOM 14 CG2 VAL A 2 -3.574 -2.166 -3.364 1.00 0.00 C ATOM 0 H VAL A 2 -7.062 0.504 -3.202 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.254 -2.242 -2.907 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.044 -1.823 -4.871 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.298 -0.113 -5.090 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.935 0.573 -4.960 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.840 0.612 -3.558 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.734 -2.221 -4.057 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.244 -1.714 -2.429 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.950 -3.170 -3.168 1.00 0.00 H new HETATM 24 N ABA A 3 -6.366 -1.119 -0.664 1.00 0.00 N HETATM 25 CA ABA A 3 -6.148 -0.730 0.711 1.00 0.00 C HETATM 26 C ABA A 3 -5.025 -1.603 1.272 1.00 0.00 C HETATM 27 O ABA A 3 -5.274 -2.621 1.911 1.00 0.00 O HETATM 28 CB ABA A 3 -7.422 -0.927 1.542 1.00 0.00 C HETATM 29 CG ABA A 3 -8.580 -0.069 1.100 1.00 0.00 C HETATM 0 HG3 ABA A 3 -8.832 -0.302 0.065 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -8.304 0.983 1.178 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -9.443 -0.266 1.736 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -7.200 -0.709 2.587 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -7.719 -1.975 1.491 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.879 0.325 0.757 1.00 0.00 H new ATOM 37 N ARG A 4 -3.807 -1.224 0.994 1.00 0.00 N ATOM 38 CA ARG A 4 -2.668 -2.025 1.343 1.00 0.00 C ATOM 39 C ARG A 4 -1.711 -1.187 2.161 1.00 0.00 C ATOM 40 O ARG A 4 -1.363 -0.083 1.759 1.00 0.00 O ATOM 41 CB ARG A 4 -2.006 -2.477 0.049 1.00 0.00 C ATOM 42 CG ARG A 4 -0.968 -3.567 0.185 1.00 0.00 C ATOM 43 CD ARG A 4 -0.410 -3.917 -1.182 1.00 0.00 C ATOM 44 NE ARG A 4 0.473 -5.089 -1.165 1.00 0.00 N ATOM 45 CZ ARG A 4 1.157 -5.531 -2.230 1.00 0.00 C ATOM 46 NH1 ARG A 4 1.142 -4.845 -3.366 1.00 0.00 N ATOM 47 NH2 ARG A 4 1.859 -6.646 -2.147 1.00 0.00 N ATOM 0 H ARG A 4 -3.578 -0.351 0.519 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.960 -2.894 1.932 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.783 -2.825 -0.632 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.537 -1.611 -0.418 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.164 -3.237 0.843 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.412 -4.450 0.644 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.237 -4.103 -1.868 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.141 -3.061 -1.572 1.00 0.00 H new ATOM 0 HE ARG A 4 0.573 -5.600 -0.288 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.609 -3.978 -3.431 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.664 -5.185 -4.174 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.881 -7.171 -1.273 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.379 -6.982 -2.957 1.00 0.00 H new HETATM 61 N ABA A 5 -1.288 -1.693 3.289 1.00 0.00 N HETATM 62 CA ABA A 5 -0.416 -0.939 4.159 1.00 0.00 C HETATM 63 C ABA A 5 0.993 -1.542 4.230 1.00 0.00 C HETATM 64 O ABA A 5 1.362 -2.240 5.187 1.00 0.00 O HETATM 65 CB ABA A 5 -1.052 -0.723 5.561 1.00 0.00 C HETATM 66 CG ABA A 5 -1.526 -1.992 6.260 1.00 0.00 C HETATM 0 HG3 ABA A 5 -0.681 -2.666 6.403 1.00 0.00 H new HETATM 0 HG2 ABA A 5 -2.283 -2.483 5.648 1.00 0.00 H new HETATM 0 HG1 ABA A 5 -1.953 -1.735 7.229 1.00 0.00 H new HETATM 0 HB3 ABA A 5 -1.900 -0.046 5.458 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -0.323 -0.226 6.201 1.00 0.00 H new HETATM 0 HA ABA A 5 -0.295 0.051 3.718 1.00 0.00 H new ATOM 74 N VAL A 6 1.763 -1.296 3.203 1.00 0.00 N ATOM 75 CA VAL A 6 3.145 -1.755 3.136 1.00 0.00 C ATOM 76 C VAL A 6 4.030 -0.530 3.119 1.00 0.00 C ATOM 77 O VAL A 6 3.720 0.442 2.435 1.00 0.00 O ATOM 78 CB VAL A 6 3.425 -2.614 1.865 1.00 0.00 C ATOM 79 CG1 VAL A 6 4.879 -3.085 1.819 1.00 0.00 C ATOM 80 CG2 VAL A 6 2.495 -3.810 1.805 1.00 0.00 C ATOM 0 H VAL A 6 1.459 -0.772 2.383 1.00 0.00 H new ATOM 0 HA VAL A 6 3.347 -2.390 3.999 1.00 0.00 H new ATOM 0 HB VAL A 6 3.241 -1.979 0.998 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.040 -3.681 0.921 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.541 -2.220 1.804 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.093 -3.691 2.700 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.710 -4.393 0.910 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.644 -4.432 2.688 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.461 -3.466 1.774 1.00 0.00 H new HETATM 90 N ABA A 7 5.090 -0.564 3.870 1.00 0.00 N HETATM 91 CA ABA A 7 5.969 0.563 3.968 1.00 0.00 C HETATM 92 C ABA A 7 7.429 0.119 3.884 1.00 0.00 C HETATM 93 O ABA A 7 8.084 -0.143 4.895 1.00 0.00 O HETATM 94 CB ABA A 7 5.692 1.337 5.268 1.00 0.00 C HETATM 95 CG ABA A 7 6.488 2.614 5.409 1.00 0.00 C HETATM 0 HG3 ABA A 7 6.252 3.283 4.582 1.00 0.00 H new HETATM 0 HG2 ABA A 7 7.553 2.382 5.395 1.00 0.00 H new HETATM 0 HG1 ABA A 7 6.234 3.099 6.352 1.00 0.00 H new HETATM 0 HB3 ABA A 7 5.911 0.690 6.117 1.00 0.00 H new HETATM 0 HB2 ABA A 7 4.630 1.577 5.316 1.00 0.00 H new HETATM 0 HA ABA A 7 5.781 1.231 3.128 1.00 0.00 H new HETATM 0 H ABA A 7 5.474 -1.502 3.760 1.00 0.00 H new ATOM 103 N ARG A 8 7.908 -0.026 2.681 1.00 0.00 N ATOM 104 CA ARG A 8 9.293 -0.323 2.421 1.00 0.00 C ATOM 105 C ARG A 8 9.775 0.623 1.364 1.00 0.00 C ATOM 106 O ARG A 8 9.007 1.008 0.496 1.00 0.00 O ATOM 107 CB ARG A 8 9.513 -1.774 1.955 1.00 0.00 C ATOM 108 CG ARG A 8 9.277 -2.834 3.022 1.00 0.00 C ATOM 109 CD ARG A 8 9.725 -4.214 2.547 1.00 0.00 C ATOM 110 NE ARG A 8 8.913 -4.750 1.447 1.00 0.00 N ATOM 111 CZ ARG A 8 9.398 -5.293 0.312 1.00 0.00 C ATOM 112 NH1 ARG A 8 10.704 -5.252 0.041 1.00 0.00 N ATOM 113 NH2 ARG A 8 8.568 -5.856 -0.563 1.00 0.00 N ATOM 0 H ARG A 8 7.340 0.060 1.838 1.00 0.00 H new ATOM 0 HA ARG A 8 9.851 -0.206 3.350 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.851 -1.974 1.113 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.535 -1.871 1.587 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.819 -2.566 3.929 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.218 -2.863 3.280 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.765 -4.158 2.226 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.687 -4.908 3.387 1.00 0.00 H new ATOM 0 HE ARG A 8 7.899 -4.708 1.550 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.347 -4.807 0.696 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.059 -5.666 -0.821 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.566 -5.877 -0.375 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.934 -6.267 -1.422 1.00 0.00 H new ATOM 127 N ARG A 9 11.017 1.022 1.438 1.00 0.00 N ATOM 128 CA ARG A 9 11.576 1.925 0.454 1.00 0.00 C ATOM 129 C ARG A 9 11.783 1.213 -0.864 1.00 0.00 C ATOM 130 O ARG A 9 12.790 0.526 -1.078 1.00 0.00 O ATOM 131 CB ARG A 9 12.854 2.593 0.957 1.00 0.00 C ATOM 132 CG ARG A 9 12.634 3.531 2.133 1.00 0.00 C ATOM 133 CD ARG A 9 11.651 4.633 1.775 1.00 0.00 C ATOM 134 NE ARG A 9 11.453 5.573 2.870 1.00 0.00 N ATOM 135 CZ ARG A 9 10.528 6.536 2.893 1.00 0.00 C ATOM 136 NH1 ARG A 9 9.648 6.650 1.896 1.00 0.00 N ATOM 137 NH2 ARG A 9 10.487 7.379 3.917 1.00 0.00 N ATOM 0 H ARG A 9 11.667 0.737 2.171 1.00 0.00 H new ATOM 0 HA ARG A 9 10.858 2.728 0.286 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.566 1.821 1.248 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.307 3.152 0.138 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.258 2.967 2.987 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.585 3.971 2.435 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.014 5.170 0.899 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.694 4.189 1.503 1.00 0.00 H new ATOM 0 HE ARG A 9 12.067 5.489 3.680 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.680 6.000 1.111 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.944 7.388 1.919 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.159 7.289 4.679 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.784 8.117 3.942 1.00 0.00 H new ATOM 151 N GLY A 10 10.806 1.379 -1.720 1.00 0.00 N ATOM 152 CA GLY A 10 10.735 0.721 -2.989 1.00 0.00 C ATOM 153 C GLY A 10 9.300 0.347 -3.269 1.00 0.00 C ATOM 154 O GLY A 10 8.847 0.344 -4.422 1.00 0.00 O ATOM 0 H GLY A 10 10.015 1.998 -1.541 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.114 1.376 -3.774 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.363 -0.170 -2.987 1.00 0.00 H new ATOM 158 N VAL A 11 8.579 0.067 -2.186 1.00 0.00 N ATOM 159 CA VAL A 11 7.170 -0.306 -2.205 1.00 0.00 C ATOM 160 C VAL A 11 6.453 0.227 -0.956 1.00 0.00 C ATOM 161 O VAL A 11 6.236 -0.491 0.034 1.00 0.00 O ATOM 162 CB VAL A 11 6.924 -1.853 -2.339 1.00 0.00 C ATOM 163 CG1 VAL A 11 7.153 -2.328 -3.753 1.00 0.00 C ATOM 164 CG2 VAL A 11 7.820 -2.640 -1.397 1.00 0.00 C ATOM 0 H VAL A 11 8.972 0.095 -1.245 1.00 0.00 H new ATOM 0 HA VAL A 11 6.755 0.155 -3.101 1.00 0.00 H new ATOM 0 HB VAL A 11 5.882 -2.029 -2.070 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.974 -3.402 -3.810 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.469 -1.810 -4.426 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.181 -2.115 -4.046 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.625 -3.706 -1.515 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.864 -2.434 -1.632 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.614 -2.345 -0.368 1.00 0.00 H new HETATM 174 N ABA A 12 6.156 1.485 -0.965 1.00 0.00 N HETATM 175 CA ABA A 12 5.392 2.067 0.099 1.00 0.00 C HETATM 176 C ABA A 12 4.027 2.325 -0.461 1.00 0.00 C HETATM 177 O ABA A 12 3.882 3.060 -1.444 1.00 0.00 O HETATM 178 CB ABA A 12 6.026 3.362 0.608 1.00 0.00 C HETATM 179 CG ABA A 12 5.310 3.976 1.796 1.00 0.00 C HETATM 0 HG3 ABA A 12 5.312 3.270 2.626 1.00 0.00 H new HETATM 0 HG2 ABA A 12 4.282 4.209 1.520 1.00 0.00 H new HETATM 0 HG1 ABA A 12 5.821 4.891 2.096 1.00 0.00 H new HETATM 0 HB3 ABA A 12 6.047 4.088 -0.205 1.00 0.00 H new HETATM 0 HB2 ABA A 12 7.061 3.163 0.884 1.00 0.00 H new HETATM 0 HA ABA A 12 5.352 1.396 0.957 1.00 0.00 H new ATOM 187 N ARG A 13 3.043 1.715 0.103 1.00 0.00 N ATOM 188 CA ARG A 13 1.732 1.823 -0.442 1.00 0.00 C ATOM 189 C ARG A 13 0.792 2.420 0.584 1.00 0.00 C ATOM 190 O ARG A 13 0.964 2.215 1.794 1.00 0.00 O ATOM 191 CB ARG A 13 1.237 0.455 -0.931 1.00 0.00 C ATOM 192 CG ARG A 13 -0.049 0.462 -1.789 1.00 0.00 C ATOM 193 CD ARG A 13 0.165 0.921 -3.258 1.00 0.00 C ATOM 194 NE ARG A 13 0.519 2.359 -3.444 1.00 0.00 N ATOM 195 CZ ARG A 13 0.200 3.088 -4.527 1.00 0.00 C ATOM 196 NH1 ARG A 13 -0.496 2.548 -5.523 1.00 0.00 N ATOM 197 NH2 ARG A 13 0.594 4.349 -4.611 1.00 0.00 N ATOM 0 H ARG A 13 3.119 1.137 0.940 1.00 0.00 H new ATOM 0 HA ARG A 13 1.758 2.489 -1.304 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.034 -0.010 -1.511 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.065 -0.178 -0.061 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.475 -0.541 -1.793 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.782 1.118 -1.319 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.955 0.312 -3.698 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.746 0.715 -3.820 1.00 0.00 H new ATOM 0 HE ARG A 13 1.039 2.820 -2.698 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.792 1.573 -5.469 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.734 3.108 -6.341 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.138 4.765 -3.855 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.353 4.905 -5.432 1.00 0.00 H new HETATM 211 N ABA A 14 -0.152 3.182 0.099 1.00 0.00 N HETATM 212 CA ABA A 14 -1.158 3.800 0.913 1.00 0.00 C HETATM 213 C ABA A 14 -2.444 3.027 0.719 1.00 0.00 C HETATM 214 O ABA A 14 -2.600 2.305 -0.285 1.00 0.00 O HETATM 215 CB ABA A 14 -1.341 5.277 0.499 1.00 0.00 C HETATM 216 CG ABA A 14 -1.738 5.488 -0.953 1.00 0.00 C HETATM 0 HG3 ABA A 14 -2.687 4.988 -1.147 1.00 0.00 H new HETATM 0 HG2 ABA A 14 -0.969 5.073 -1.604 1.00 0.00 H new HETATM 0 HG1 ABA A 14 -1.843 6.555 -1.150 1.00 0.00 H new HETATM 0 HB3 ABA A 14 -0.409 5.811 0.687 1.00 0.00 H new HETATM 0 HB2 ABA A 14 -2.101 5.727 1.138 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.867 3.784 1.963 1.00 0.00 H new ATOM 224 N VAL A 15 -3.351 3.147 1.661 1.00 0.00 N ATOM 225 CA VAL A 15 -4.597 2.433 1.578 1.00 0.00 C ATOM 226 C VAL A 15 -5.564 3.093 0.584 1.00 0.00 C ATOM 227 O VAL A 15 -6.291 4.041 0.907 1.00 0.00 O ATOM 228 CB VAL A 15 -5.260 2.175 2.979 1.00 0.00 C ATOM 229 CG1 VAL A 15 -4.387 1.248 3.814 1.00 0.00 C ATOM 230 CG2 VAL A 15 -5.515 3.471 3.752 1.00 0.00 C ATOM 0 H VAL A 15 -3.247 3.732 2.490 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.357 1.445 1.186 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.226 1.706 2.790 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.859 1.078 4.782 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.268 0.296 3.296 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.409 1.705 3.962 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.974 3.237 4.713 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.570 3.988 3.918 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.183 4.112 3.177 1.00 0.00 H new HETATM 240 N ABA A 16 -5.542 2.610 -0.631 1.00 0.00 N HETATM 241 CA ABA A 16 -6.391 3.122 -1.668 1.00 0.00 C HETATM 242 C ABA A 16 -7.777 2.517 -1.562 1.00 0.00 C HETATM 243 O ABA A 16 -8.053 1.470 -2.096 1.00 0.00 O HETATM 244 CB ABA A 16 -5.791 2.896 -3.056 1.00 0.00 C HETATM 245 CG ABA A 16 -4.471 3.608 -3.274 1.00 0.00 C HETATM 0 HG3 ABA A 16 -3.742 3.254 -2.545 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -4.613 4.682 -3.154 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -4.108 3.400 -4.280 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -6.504 3.233 -3.809 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -5.646 1.827 -3.209 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.474 4.200 -1.531 1.00 0.00 H new ATOM 253 N ARG A 17 -8.530 3.139 -0.734 1.00 0.00 N ATOM 254 CA ARG A 17 -9.973 2.923 -0.489 1.00 0.00 C ATOM 255 C ARG A 17 -10.699 2.387 -1.722 1.00 0.00 C ATOM 256 O ARG A 17 -10.781 3.058 -2.757 1.00 0.00 O ATOM 257 CB ARG A 17 -10.621 4.251 -0.079 1.00 0.00 C ATOM 258 CG ARG A 17 -10.064 4.885 1.191 1.00 0.00 C ATOM 259 CD ARG A 17 -10.385 4.070 2.429 1.00 0.00 C ATOM 260 NE ARG A 17 -11.837 3.938 2.639 1.00 0.00 N ATOM 261 CZ ARG A 17 -12.455 3.984 3.829 1.00 0.00 C ATOM 262 NH1 ARG A 17 -11.774 4.272 4.935 1.00 0.00 N ATOM 263 NH2 ARG A 17 -13.764 3.773 3.894 1.00 0.00 N ATOM 0 H ARG A 17 -8.156 3.882 -0.143 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.060 2.180 0.304 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.507 4.960 -0.899 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -11.690 4.088 0.055 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.983 4.990 1.098 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.474 5.889 1.303 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.940 3.079 2.337 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.934 4.542 3.302 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.420 3.801 1.813 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.773 4.460 4.883 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.253 4.305 5.835 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -14.292 3.578 3.043 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -14.242 3.806 4.795 1.00 0.00 H new ATOM 277 N ARG A 18 -11.185 1.162 -1.595 1.00 0.00 N ATOM 278 CA ARG A 18 -11.907 0.437 -2.649 1.00 0.00 C ATOM 279 C ARG A 18 -11.104 0.281 -3.924 1.00 0.00 C ATOM 280 O ARG A 18 -11.650 0.275 -5.027 1.00 0.00 O ATOM 281 CB ARG A 18 -13.288 1.010 -2.931 1.00 0.00 C ATOM 282 CG ARG A 18 -14.292 0.792 -1.821 1.00 0.00 C ATOM 283 CD ARG A 18 -15.694 1.181 -2.268 1.00 0.00 C ATOM 284 NE ARG A 18 -16.106 0.430 -3.472 1.00 0.00 N ATOM 285 CZ ARG A 18 -17.322 -0.090 -3.693 1.00 0.00 C ATOM 286 NH1 ARG A 18 -18.293 0.063 -2.794 1.00 0.00 N ATOM 287 NH2 ARG A 18 -17.560 -0.751 -4.830 1.00 0.00 N ATOM 0 H ARG A 18 -11.089 0.623 -0.735 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.056 -0.564 -2.245 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.194 2.080 -3.114 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.674 0.562 -3.847 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.281 -0.255 -1.517 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.008 1.381 -0.949 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -16.400 0.991 -1.460 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.727 2.250 -2.476 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.403 0.295 -4.199 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -18.113 0.578 -1.932 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -19.216 -0.335 -2.968 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.819 -0.857 -5.523 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -18.483 -1.149 -5.005 1.00 0.00 H new TER 301 ARG A 18