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 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= -0.457 (180deg=-0.457) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.546 -1.943 -2.202 1.00 0.00 N ATOM 2 CA GLY A 1 -8.955 -2.964 -3.001 1.00 0.00 C ATOM 3 C GLY A 1 -7.468 -2.894 -2.849 1.00 0.00 C ATOM 4 O GLY A 1 -6.777 -3.911 -2.841 1.00 0.00 O ATOM 0 H2 GLY A 1 -10.581 -1.981 -2.299 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.320 -3.944 -2.693 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.234 -2.834 -4.047 1.00 0.00 H new ATOM 8 N VAL A 2 -6.982 -1.677 -2.713 1.00 0.00 N ATOM 9 CA VAL A 2 -5.584 -1.399 -2.463 1.00 0.00 C ATOM 10 C VAL A 2 -5.444 -0.323 -1.394 1.00 0.00 C ATOM 11 O VAL A 2 -5.260 0.866 -1.677 1.00 0.00 O ATOM 12 CB VAL A 2 -4.746 -1.042 -3.750 1.00 0.00 C ATOM 13 CG1 VAL A 2 -4.493 -2.277 -4.592 1.00 0.00 C ATOM 14 CG2 VAL A 2 -5.432 0.024 -4.600 1.00 0.00 C ATOM 0 H VAL A 2 -7.559 -0.838 -2.774 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.152 -2.332 -2.101 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.793 -0.641 -3.404 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.913 -2.004 -5.474 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.938 -3.010 -4.006 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.445 -2.707 -4.903 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -4.821 0.240 -5.476 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.409 -0.339 -4.920 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.557 0.933 -4.012 1.00 0.00 H new HETATM 24 N ABA A 3 -5.617 -0.737 -0.173 1.00 0.00 N HETATM 25 CA ABA A 3 -5.430 0.132 0.965 1.00 0.00 C HETATM 26 C ABA A 3 -3.967 0.120 1.352 1.00 0.00 C HETATM 27 O ABA A 3 -3.152 -0.537 0.680 1.00 0.00 O HETATM 28 CB ABA A 3 -6.297 -0.312 2.147 1.00 0.00 C HETATM 29 CG ABA A 3 -7.779 -0.134 1.916 1.00 0.00 C HETATM 0 HG3 ABA A 3 -8.086 -0.722 1.051 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -7.995 0.919 1.734 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -8.327 -0.470 2.796 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -6.006 0.254 3.032 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -6.095 -1.362 2.359 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.735 1.143 0.696 1.00 0.00 H new ATOM 37 N ARG A 4 -3.605 0.849 2.392 1.00 0.00 N ATOM 38 CA ARG A 4 -2.226 0.844 2.826 1.00 0.00 C ATOM 39 C ARG A 4 -1.879 -0.522 3.453 1.00 0.00 C ATOM 40 O ARG A 4 -2.143 -0.788 4.625 1.00 0.00 O ATOM 41 CB ARG A 4 -1.903 2.034 3.783 1.00 0.00 C ATOM 42 CG ARG A 4 -2.623 2.028 5.132 1.00 0.00 C ATOM 43 CD ARG A 4 -2.221 3.208 5.998 1.00 0.00 C ATOM 44 NE ARG A 4 -2.743 4.470 5.481 1.00 0.00 N ATOM 45 CZ ARG A 4 -2.464 5.685 5.962 1.00 0.00 C ATOM 46 NH1 ARG A 4 -1.496 5.850 6.859 1.00 0.00 N ATOM 47 NH2 ARG A 4 -3.124 6.739 5.499 1.00 0.00 N ATOM 0 H ARG A 4 -4.232 1.438 2.939 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.592 0.989 1.952 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.829 2.044 3.968 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.146 2.964 3.269 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.700 2.050 4.968 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.399 1.100 5.658 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.586 3.053 7.013 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.134 3.262 6.055 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.376 4.420 4.683 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.960 5.046 7.185 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.289 6.781 7.221 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.838 6.618 4.781 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.917 7.670 5.861 1.00 0.00 H new HETATM 61 N ABA A 5 -1.356 -1.404 2.644 1.00 0.00 N HETATM 62 CA ABA A 5 -0.950 -2.726 3.112 1.00 0.00 C HETATM 63 C ABA A 5 0.350 -3.125 2.465 1.00 0.00 C HETATM 64 O ABA A 5 0.749 -4.299 2.453 1.00 0.00 O HETATM 65 CB ABA A 5 -2.057 -3.782 2.894 1.00 0.00 C HETATM 66 CG ABA A 5 -2.505 -3.940 1.448 1.00 0.00 C HETATM 0 HG3 ABA A 5 -1.656 -4.241 0.835 1.00 0.00 H new HETATM 0 HG2 ABA A 5 -2.897 -2.991 1.083 1.00 0.00 H new HETATM 0 HG1 ABA A 5 -3.283 -4.701 1.389 1.00 0.00 H new HETATM 0 HB3 ABA A 5 -2.921 -3.514 3.501 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -1.699 -4.745 3.257 1.00 0.00 H new HETATM 0 HA ABA A 5 -0.791 -2.674 4.189 1.00 0.00 H new HETATM 0 H ABA A 5 -0.776 -0.900 1.973 1.00 0.00 H new ATOM 74 N VAL A 6 1.009 -2.130 1.969 1.00 0.00 N ATOM 75 CA VAL A 6 2.271 -2.267 1.299 1.00 0.00 C ATOM 76 C VAL A 6 3.168 -1.215 1.878 1.00 0.00 C ATOM 77 O VAL A 6 3.133 -0.052 1.470 1.00 0.00 O ATOM 78 CB VAL A 6 2.169 -1.997 -0.210 1.00 0.00 C ATOM 79 CG1 VAL A 6 3.482 -2.293 -0.925 1.00 0.00 C ATOM 80 CG2 VAL A 6 0.991 -2.702 -0.873 1.00 0.00 C ATOM 0 H VAL A 6 0.678 -1.167 2.018 1.00 0.00 H new ATOM 0 HA VAL A 6 2.634 -3.286 1.434 1.00 0.00 H new ATOM 0 HB VAL A 6 1.970 -0.930 -0.310 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.370 -2.090 -1.990 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.270 -1.660 -0.516 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.747 -3.341 -0.781 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.979 -2.468 -1.937 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.090 -3.779 -0.739 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.061 -2.364 -0.417 1.00 0.00 H new HETATM 90 N ABA A 7 3.897 -1.601 2.832 1.00 0.00 N HETATM 91 CA ABA A 7 4.761 -0.735 3.552 1.00 0.00 C HETATM 92 C ABA A 7 6.189 -1.201 3.394 1.00 0.00 C HETATM 93 O ABA A 7 6.772 -1.787 4.305 1.00 0.00 O HETATM 94 CB ABA A 7 4.364 -0.714 5.030 1.00 0.00 C HETATM 95 CG ABA A 7 2.988 -0.136 5.302 1.00 0.00 C HETATM 0 HG3 ABA A 7 2.235 -0.727 4.780 1.00 0.00 H new HETATM 0 HG2 ABA A 7 2.950 0.894 4.949 1.00 0.00 H new HETATM 0 HG1 ABA A 7 2.789 -0.160 6.373 1.00 0.00 H new HETATM 0 HB3 ABA A 7 5.103 -0.136 5.584 1.00 0.00 H new HETATM 0 HB2 ABA A 7 4.400 -1.732 5.418 1.00 0.00 H new HETATM 0 HA ABA A 7 4.674 0.277 3.156 1.00 0.00 H new ATOM 103 N ARG A 8 6.740 -0.975 2.237 1.00 0.00 N ATOM 104 CA ARG A 8 8.088 -1.341 1.960 1.00 0.00 C ATOM 105 C ARG A 8 8.886 -0.091 1.693 1.00 0.00 C ATOM 106 O ARG A 8 8.343 0.912 1.226 1.00 0.00 O ATOM 107 CB ARG A 8 8.166 -2.341 0.808 1.00 0.00 C ATOM 108 CG ARG A 8 7.563 -3.695 1.152 1.00 0.00 C ATOM 109 CD ARG A 8 7.714 -4.692 0.020 1.00 0.00 C ATOM 110 NE ARG A 8 6.862 -4.391 -1.131 1.00 0.00 N ATOM 111 CZ ARG A 8 7.265 -4.401 -2.411 1.00 0.00 C ATOM 112 NH1 ARG A 8 8.565 -4.503 -2.711 1.00 0.00 N ATOM 113 NH2 ARG A 8 6.369 -4.288 -3.385 1.00 0.00 N ATOM 0 H ARG A 8 6.258 -0.528 1.457 1.00 0.00 H new ATOM 0 HA ARG A 8 8.517 -1.848 2.824 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.649 -1.929 -0.059 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.209 -2.476 0.522 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.044 -4.088 2.047 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.506 -3.571 1.387 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.755 -4.711 -0.302 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.476 -5.690 0.389 1.00 0.00 H new ATOM 0 HE ARG A 8 5.887 -4.156 -0.946 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.257 -4.574 -1.965 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.864 -4.510 -3.686 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.379 -4.194 -3.159 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.671 -4.295 -4.359 1.00 0.00 H new ATOM 127 N ARG A 9 10.154 -0.140 1.995 1.00 0.00 N ATOM 128 CA ARG A 9 10.999 1.043 1.936 1.00 0.00 C ATOM 129 C ARG A 9 11.471 1.295 0.511 1.00 0.00 C ATOM 130 O ARG A 9 12.603 0.965 0.126 1.00 0.00 O ATOM 131 CB ARG A 9 12.186 0.921 2.901 1.00 0.00 C ATOM 132 CG ARG A 9 11.802 0.463 4.309 1.00 0.00 C ATOM 133 CD ARG A 9 10.762 1.368 4.964 1.00 0.00 C ATOM 134 NE ARG A 9 11.255 2.724 5.225 1.00 0.00 N ATOM 135 CZ ARG A 9 10.884 3.470 6.275 1.00 0.00 C ATOM 136 NH1 ARG A 9 10.026 2.988 7.166 1.00 0.00 N ATOM 137 NH2 ARG A 9 11.362 4.699 6.423 1.00 0.00 N ATOM 0 H ARG A 9 10.637 -0.989 2.288 1.00 0.00 H new ATOM 0 HA ARG A 9 10.405 1.901 2.251 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.907 0.217 2.486 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.686 1.887 2.969 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.413 -0.554 4.261 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.695 0.434 4.933 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.884 1.426 4.321 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.440 0.919 5.903 1.00 0.00 H new ATOM 0 HE ARG A 9 11.922 3.125 4.566 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.647 2.048 7.053 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.745 3.558 7.964 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.014 5.079 5.737 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.078 5.264 7.223 1.00 0.00 H new ATOM 151 N GLY A 10 10.596 1.867 -0.252 1.00 0.00 N ATOM 152 CA GLY A 10 10.836 2.161 -1.629 1.00 0.00 C ATOM 153 C GLY A 10 9.564 1.985 -2.386 1.00 0.00 C ATOM 154 O GLY A 10 9.168 2.832 -3.185 1.00 0.00 O ATOM 0 H GLY A 10 9.671 2.150 0.073 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.202 3.182 -1.739 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.607 1.501 -2.027 1.00 0.00 H new ATOM 158 N VAL A 11 8.903 0.893 -2.113 1.00 0.00 N ATOM 159 CA VAL A 11 7.629 0.608 -2.705 1.00 0.00 C ATOM 160 C VAL A 11 6.586 0.600 -1.598 1.00 0.00 C ATOM 161 O VAL A 11 6.191 -0.452 -1.083 1.00 0.00 O ATOM 162 CB VAL A 11 7.607 -0.752 -3.468 1.00 0.00 C ATOM 163 CG1 VAL A 11 6.287 -0.939 -4.217 1.00 0.00 C ATOM 164 CG2 VAL A 11 8.778 -0.862 -4.437 1.00 0.00 C ATOM 0 H VAL A 11 9.236 0.174 -1.471 1.00 0.00 H new ATOM 0 HA VAL A 11 7.414 1.379 -3.445 1.00 0.00 H new ATOM 0 HB VAL A 11 7.701 -1.544 -2.725 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.298 -1.895 -4.740 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.460 -0.924 -3.507 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.161 -0.132 -4.938 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.734 -1.821 -4.953 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.723 -0.054 -5.167 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.715 -0.789 -3.885 1.00 0.00 H new HETATM 174 N ABA A 12 6.216 1.768 -1.175 1.00 0.00 N HETATM 175 CA ABA A 12 5.195 1.911 -0.181 1.00 0.00 C HETATM 176 C ABA A 12 3.954 2.378 -0.876 1.00 0.00 C HETATM 177 O ABA A 12 3.978 3.377 -1.602 1.00 0.00 O HETATM 178 CB ABA A 12 5.615 2.898 0.915 1.00 0.00 C HETATM 179 CG ABA A 12 4.567 3.117 1.991 1.00 0.00 C HETATM 0 HG3 ABA A 12 4.346 2.169 2.482 1.00 0.00 H new HETATM 0 HG2 ABA A 12 3.657 3.511 1.538 1.00 0.00 H new HETATM 0 HG1 ABA A 12 4.944 3.828 2.726 1.00 0.00 H new HETATM 0 HB3 ABA A 12 5.851 3.857 0.454 1.00 0.00 H new HETATM 0 HB2 ABA A 12 6.530 2.535 1.383 1.00 0.00 H new HETATM 0 HA ABA A 12 5.019 0.956 0.314 1.00 0.00 H new ATOM 187 N ARG A 13 2.894 1.665 -0.698 1.00 0.00 N ATOM 188 CA ARG A 13 1.662 1.994 -1.338 1.00 0.00 C ATOM 189 C ARG A 13 0.613 2.287 -0.280 1.00 0.00 C ATOM 190 O ARG A 13 -0.039 1.390 0.263 1.00 0.00 O ATOM 191 CB ARG A 13 1.265 0.874 -2.317 1.00 0.00 C ATOM 192 CG ARG A 13 -0.038 1.076 -3.067 1.00 0.00 C ATOM 193 CD ARG A 13 -0.112 0.134 -4.263 1.00 0.00 C ATOM 194 NE ARG A 13 0.906 0.503 -5.271 1.00 0.00 N ATOM 195 CZ ARG A 13 1.408 -0.283 -6.231 1.00 0.00 C ATOM 196 NH1 ARG A 13 1.048 -1.551 -6.323 1.00 0.00 N ATOM 197 NH2 ARG A 13 2.286 0.217 -7.098 1.00 0.00 N ATOM 0 H ARG A 13 2.855 0.836 -0.104 1.00 0.00 H new ATOM 0 HA ARG A 13 1.763 2.897 -1.940 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.066 0.756 -3.046 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.200 -0.061 -1.761 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.881 0.895 -2.400 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.115 2.110 -3.404 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.046 -0.894 -3.936 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.106 0.177 -4.708 1.00 0.00 H new ATOM 0 HE ARG A 13 1.263 1.458 -5.230 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.380 -1.941 -5.658 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.438 -2.140 -7.059 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.572 1.194 -7.028 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.672 -0.376 -7.832 1.00 0.00 H new HETATM 211 N ABA A 14 0.512 3.552 0.030 1.00 0.00 N HETATM 212 CA ABA A 14 -0.415 4.074 0.985 1.00 0.00 C HETATM 213 C ABA A 14 -1.548 4.730 0.210 1.00 0.00 C HETATM 214 O ABA A 14 -1.585 5.956 0.010 1.00 0.00 O HETATM 215 CB ABA A 14 0.308 5.090 1.893 1.00 0.00 C HETATM 216 CG ABA A 14 -0.540 5.664 3.007 1.00 0.00 C HETATM 0 HG3 ABA A 14 -0.886 4.857 3.653 1.00 0.00 H new HETATM 0 HG2 ABA A 14 -1.399 6.181 2.580 1.00 0.00 H new HETATM 0 HG1 ABA A 14 0.054 6.367 3.591 1.00 0.00 H new HETATM 0 HB3 ABA A 14 0.675 5.910 1.276 1.00 0.00 H new HETATM 0 HB2 ABA A 14 1.180 4.606 2.332 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.819 3.288 1.623 1.00 0.00 H new ATOM 224 N VAL A 15 -2.435 3.917 -0.279 1.00 0.00 N ATOM 225 CA VAL A 15 -3.525 4.384 -1.085 1.00 0.00 C ATOM 226 C VAL A 15 -4.834 4.107 -0.347 1.00 0.00 C ATOM 227 O VAL A 15 -4.897 3.220 0.502 1.00 0.00 O ATOM 228 CB VAL A 15 -3.505 3.704 -2.500 1.00 0.00 C ATOM 229 CG1 VAL A 15 -4.610 4.229 -3.391 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.166 3.926 -3.182 1.00 0.00 C ATOM 0 H VAL A 15 -2.424 2.908 -0.131 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.429 5.457 -1.249 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.665 2.637 -2.343 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.562 3.734 -4.361 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.576 4.028 -2.929 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.489 5.304 -3.526 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.173 3.447 -4.161 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.992 4.995 -3.302 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.371 3.495 -2.573 1.00 0.00 H new HETATM 240 N ABA A 16 -5.833 4.898 -0.614 1.00 0.00 N HETATM 241 CA ABA A 16 -7.119 4.760 0.007 1.00 0.00 C HETATM 242 C ABA A 16 -8.183 4.319 -1.012 1.00 0.00 C HETATM 243 O ABA A 16 -9.053 5.097 -1.425 1.00 0.00 O HETATM 244 CB ABA A 16 -7.498 6.064 0.736 1.00 0.00 C HETATM 245 CG ABA A 16 -7.328 7.330 -0.095 1.00 0.00 C HETATM 0 HG3 ABA A 16 -7.959 7.270 -0.982 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -6.285 7.430 -0.397 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -7.618 8.197 0.499 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -6.889 6.152 1.636 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -8.537 5.995 1.060 1.00 0.00 H new HETATM 0 HA ABA A 16 -7.069 3.970 0.757 1.00 0.00 H new ATOM 253 N ARG A 17 -8.069 3.088 -1.443 1.00 0.00 N ATOM 254 CA ARG A 17 -9.004 2.481 -2.365 1.00 0.00 C ATOM 255 C ARG A 17 -9.437 1.163 -1.776 1.00 0.00 C ATOM 256 O ARG A 17 -8.615 0.467 -1.177 1.00 0.00 O ATOM 257 CB ARG A 17 -8.346 2.230 -3.735 1.00 0.00 C ATOM 258 CG ARG A 17 -7.942 3.484 -4.482 1.00 0.00 C ATOM 259 CD ARG A 17 -7.200 3.165 -5.775 1.00 0.00 C ATOM 260 NE ARG A 17 -8.033 2.438 -6.738 1.00 0.00 N ATOM 261 CZ ARG A 17 -7.577 1.785 -7.816 1.00 0.00 C ATOM 262 NH1 ARG A 17 -6.266 1.712 -8.062 1.00 0.00 N ATOM 263 NH2 ARG A 17 -8.442 1.211 -8.650 1.00 0.00 N ATOM 0 H ARG A 17 -7.312 2.466 -1.160 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.853 3.148 -2.515 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.462 1.609 -3.590 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.037 1.660 -4.356 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.831 4.072 -4.710 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.308 4.099 -3.843 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.852 4.093 -6.229 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.315 2.572 -5.545 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.040 2.428 -6.575 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.602 2.155 -7.427 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.929 1.213 -8.885 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.444 1.270 -8.466 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.103 0.712 -9.473 1.00 0.00 H new ATOM 277 N ARG A 18 -10.695 0.811 -1.935 1.00 0.00 N ATOM 278 CA ARG A 18 -11.201 -0.447 -1.391 1.00 0.00 C ATOM 279 C ARG A 18 -10.794 -1.603 -2.295 1.00 0.00 C ATOM 280 O ARG A 18 -11.591 -2.145 -3.051 1.00 0.00 O ATOM 281 CB ARG A 18 -12.727 -0.416 -1.169 1.00 0.00 C ATOM 282 CG ARG A 18 -13.182 0.667 -0.204 1.00 0.00 C ATOM 283 CD ARG A 18 -14.679 0.600 0.084 1.00 0.00 C ATOM 284 NE ARG A 18 -15.063 -0.627 0.811 1.00 0.00 N ATOM 285 CZ ARG A 18 -15.854 -0.669 1.899 1.00 0.00 C ATOM 286 NH1 ARG A 18 -16.311 0.454 2.447 1.00 0.00 N ATOM 287 NH2 ARG A 18 -16.160 -1.847 2.447 1.00 0.00 N ATOM 0 H ARG A 18 -11.389 1.369 -2.432 1.00 0.00 H new ATOM 0 HA ARG A 18 -10.752 -0.593 -0.409 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.222 -0.267 -2.129 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.050 -1.386 -0.791 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -12.630 0.571 0.731 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.938 1.645 -0.619 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.972 1.472 0.669 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.229 0.648 -0.856 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.700 -1.513 0.460 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -16.062 1.357 2.043 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.910 0.412 3.272 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.795 -2.709 2.041 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.759 -1.886 3.272 1.00 0.00 H new TER 301 ARG A 18