USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 150 hydrogens (14 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 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= -0.072 (180deg=-0.072) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.941 -0.580 1.253 1.00 0.00 N ATOM 2 CA GLY A 1 -11.483 -1.895 1.486 1.00 0.00 C ATOM 3 C GLY A 1 -10.813 -2.989 0.666 1.00 0.00 C ATOM 4 O GLY A 1 -11.173 -4.167 0.787 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.444 0.113 1.844 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.386 -2.136 2.545 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.549 -1.884 1.258 1.00 0.00 H new ATOM 8 N VAL A 2 -9.845 -2.625 -0.148 1.00 0.00 N ATOM 9 CA VAL A 2 -9.166 -3.582 -0.990 1.00 0.00 C ATOM 10 C VAL A 2 -7.723 -3.724 -0.512 1.00 0.00 C ATOM 11 O VAL A 2 -7.051 -2.722 -0.237 1.00 0.00 O ATOM 12 CB VAL A 2 -9.189 -3.127 -2.476 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.642 -4.205 -3.387 1.00 0.00 C ATOM 14 CG2 VAL A 2 -10.596 -2.737 -2.911 1.00 0.00 C ATOM 0 H VAL A 2 -9.510 -1.666 -0.243 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.678 -4.542 -0.923 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.548 -2.249 -2.557 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.671 -3.858 -4.420 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.612 -4.429 -3.108 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.248 -5.106 -3.290 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.580 -2.423 -3.955 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.262 -3.593 -2.799 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.954 -1.915 -2.291 1.00 0.00 H new HETATM 24 N ABA A 3 -7.239 -4.941 -0.404 1.00 0.00 N HETATM 25 CA ABA A 3 -5.902 -5.162 0.093 1.00 0.00 C HETATM 26 C ABA A 3 -4.881 -4.984 -1.038 1.00 0.00 C HETATM 27 O ABA A 3 -4.381 -5.950 -1.622 1.00 0.00 O HETATM 28 CB ABA A 3 -5.789 -6.553 0.750 1.00 0.00 C HETATM 29 CG ABA A 3 -4.453 -6.818 1.431 1.00 0.00 C HETATM 0 HG3 ABA A 3 -4.293 -6.080 2.217 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -3.650 -6.746 0.697 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -4.458 -7.817 1.866 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -5.953 -7.316 -0.011 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -6.586 -6.660 1.486 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.682 -4.421 0.861 1.00 0.00 H new ATOM 37 N ARG A 4 -4.596 -3.745 -1.338 1.00 0.00 N ATOM 38 CA ARG A 4 -3.616 -3.395 -2.334 1.00 0.00 C ATOM 39 C ARG A 4 -2.384 -2.903 -1.605 1.00 0.00 C ATOM 40 O ARG A 4 -2.440 -1.883 -0.895 1.00 0.00 O ATOM 41 CB ARG A 4 -4.143 -2.291 -3.254 1.00 0.00 C ATOM 42 CG ARG A 4 -5.392 -2.633 -4.055 1.00 0.00 C ATOM 43 CD ARG A 4 -5.167 -3.795 -5.015 1.00 0.00 C ATOM 44 NE ARG A 4 -6.328 -4.028 -5.902 1.00 0.00 N ATOM 45 CZ ARG A 4 -6.521 -5.141 -6.656 1.00 0.00 C ATOM 46 NH1 ARG A 4 -5.641 -6.132 -6.635 1.00 0.00 N ATOM 47 NH2 ARG A 4 -7.592 -5.242 -7.426 1.00 0.00 N ATOM 0 H ARG A 4 -5.041 -2.942 -0.894 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.388 -4.263 -2.952 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.353 -1.410 -2.648 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.351 -2.017 -3.951 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.202 -2.883 -3.370 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.710 -1.756 -4.619 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.284 -3.595 -5.622 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.963 -4.700 -4.443 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.038 -3.297 -5.951 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.809 -6.063 -6.049 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.796 -6.964 -7.205 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.274 -4.484 -7.454 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.736 -6.078 -7.992 1.00 0.00 H new ATOM 61 N CYS A 5 -1.286 -3.575 -1.781 1.00 0.00 N ATOM 62 CA CYS A 5 -0.100 -3.258 -1.022 1.00 0.00 C ATOM 63 C CYS A 5 0.787 -2.326 -1.808 1.00 0.00 C ATOM 64 O CYS A 5 0.880 -2.425 -3.028 1.00 0.00 O ATOM 65 CB CYS A 5 0.661 -4.533 -0.685 1.00 0.00 C ATOM 66 SG CYS A 5 -0.372 -5.865 0.037 1.00 0.00 S ATOM 0 H CYS A 5 -1.180 -4.346 -2.441 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.399 -2.766 -0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.135 -4.909 -1.592 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.460 -4.290 0.015 1.00 0.00 H new ATOM 71 N VAL A 6 1.426 -1.430 -1.113 1.00 0.00 N ATOM 72 CA VAL A 6 2.272 -0.444 -1.720 1.00 0.00 C ATOM 73 C VAL A 6 3.712 -0.748 -1.367 1.00 0.00 C ATOM 74 O VAL A 6 4.040 -0.935 -0.188 1.00 0.00 O ATOM 75 CB VAL A 6 1.924 0.987 -1.208 1.00 0.00 C ATOM 76 CG1 VAL A 6 2.848 2.039 -1.813 1.00 0.00 C ATOM 77 CG2 VAL A 6 0.473 1.328 -1.499 1.00 0.00 C ATOM 0 H VAL A 6 1.374 -1.363 -0.097 1.00 0.00 H new ATOM 0 HA VAL A 6 2.121 -0.476 -2.799 1.00 0.00 H new ATOM 0 HB VAL A 6 2.073 0.991 -0.128 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.576 3.024 -1.433 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.880 1.817 -1.540 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.750 2.029 -2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.254 2.331 -1.132 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.299 1.289 -2.574 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.177 0.610 -0.999 1.00 0.00 H new ATOM 87 N CYS A 7 4.554 -0.834 -2.350 1.00 0.00 N ATOM 88 CA CYS A 7 5.952 -0.997 -2.078 1.00 0.00 C ATOM 89 C CYS A 7 6.641 0.306 -2.325 1.00 0.00 C ATOM 90 O CYS A 7 6.453 0.940 -3.365 1.00 0.00 O ATOM 91 CB CYS A 7 6.582 -2.119 -2.878 1.00 0.00 C ATOM 92 SG CYS A 7 5.780 -3.756 -2.643 1.00 0.00 S ATOM 0 H CYS A 7 4.304 -0.795 -3.338 1.00 0.00 H new ATOM 0 HA CYS A 7 6.068 -1.287 -1.034 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.548 -1.859 -3.936 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.634 -2.200 -2.603 1.00 0.00 H new ATOM 97 N ARG A 8 7.395 0.719 -1.370 1.00 0.00 N ATOM 98 CA ARG A 8 8.029 1.999 -1.404 1.00 0.00 C ATOM 99 C ARG A 8 9.183 1.985 -0.430 1.00 0.00 C ATOM 100 O ARG A 8 9.114 1.303 0.597 1.00 0.00 O ATOM 101 CB ARG A 8 7.002 3.086 -1.015 1.00 0.00 C ATOM 102 CG ARG A 8 7.486 4.527 -1.148 1.00 0.00 C ATOM 103 CD ARG A 8 7.911 4.852 -2.578 1.00 0.00 C ATOM 104 NE ARG A 8 6.847 4.587 -3.564 1.00 0.00 N ATOM 105 CZ ARG A 8 6.880 4.983 -4.842 1.00 0.00 C ATOM 106 NH1 ARG A 8 7.870 5.749 -5.280 1.00 0.00 N ATOM 107 NH2 ARG A 8 5.907 4.625 -5.672 1.00 0.00 N ATOM 0 H ARG A 8 7.595 0.175 -0.531 1.00 0.00 H new ATOM 0 HA ARG A 8 8.403 2.218 -2.404 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.115 2.961 -1.635 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.695 2.918 0.017 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.691 5.207 -0.841 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.325 4.692 -0.473 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.201 5.901 -2.636 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.792 4.263 -2.833 1.00 0.00 H new ATOM 0 HE ARG A 8 6.029 4.065 -3.250 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.611 6.039 -4.642 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.890 6.048 -6.255 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.136 4.049 -5.335 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.931 4.926 -6.646 1.00 0.00 H new ATOM 121 N ARG A 9 10.263 2.671 -0.789 1.00 0.00 N ATOM 122 CA ARG A 9 11.457 2.812 0.055 1.00 0.00 C ATOM 123 C ARG A 9 12.166 1.450 0.198 1.00 0.00 C ATOM 124 O ARG A 9 12.912 1.200 1.148 1.00 0.00 O ATOM 125 CB ARG A 9 11.078 3.386 1.428 1.00 0.00 C ATOM 126 CG ARG A 9 12.223 3.989 2.210 1.00 0.00 C ATOM 127 CD ARG A 9 12.715 5.264 1.553 1.00 0.00 C ATOM 128 NE ARG A 9 13.811 5.866 2.303 1.00 0.00 N ATOM 129 CZ ARG A 9 13.797 7.094 2.831 1.00 0.00 C ATOM 130 NH1 ARG A 9 12.725 7.874 2.712 1.00 0.00 N ATOM 131 NH2 ARG A 9 14.860 7.540 3.483 1.00 0.00 N ATOM 0 H ARG A 9 10.340 3.153 -1.685 1.00 0.00 H new ATOM 0 HA ARG A 9 12.148 3.509 -0.420 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.313 4.150 1.287 1.00 0.00 H new ATOM 0 HB3 ARG A 9 10.629 2.592 2.025 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.900 4.202 3.229 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.040 3.271 2.277 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.045 5.047 0.537 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.892 5.975 1.476 1.00 0.00 H new ATOM 0 HE ARG A 9 14.654 5.307 2.435 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.902 7.537 2.213 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.727 8.809 3.119 1.00 0.00 H new ATOM 0 HH21 ARG A 9 15.684 6.947 3.580 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.854 8.476 3.888 1.00 0.00 H new ATOM 145 N GLY A 10 11.907 0.573 -0.758 1.00 0.00 N ATOM 146 CA GLY A 10 12.481 -0.742 -0.747 1.00 0.00 C ATOM 147 C GLY A 10 11.747 -1.681 0.193 1.00 0.00 C ATOM 148 O GLY A 10 12.192 -2.810 0.428 1.00 0.00 O ATOM 0 H GLY A 10 11.296 0.760 -1.553 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.462 -1.153 -1.756 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.527 -0.677 -0.449 1.00 0.00 H new ATOM 152 N VAL A 11 10.622 -1.227 0.727 1.00 0.00 N ATOM 153 CA VAL A 11 9.848 -1.997 1.684 1.00 0.00 C ATOM 154 C VAL A 11 8.410 -2.109 1.187 1.00 0.00 C ATOM 155 O VAL A 11 7.881 -1.173 0.594 1.00 0.00 O ATOM 156 CB VAL A 11 9.853 -1.309 3.097 1.00 0.00 C ATOM 157 CG1 VAL A 11 9.113 -2.147 4.138 1.00 0.00 C ATOM 158 CG2 VAL A 11 11.270 -1.021 3.573 1.00 0.00 C ATOM 0 H VAL A 11 10.222 -0.315 0.508 1.00 0.00 H new ATOM 0 HA VAL A 11 10.297 -2.986 1.779 1.00 0.00 H new ATOM 0 HB VAL A 11 9.326 -0.361 2.984 1.00 0.00 H new ATOM 0 HG11 VAL A 11 9.139 -1.637 5.101 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.077 -2.282 3.827 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.594 -3.121 4.230 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.235 -0.545 4.553 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.827 -1.955 3.643 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.764 -0.356 2.864 1.00 0.00 H new ATOM 168 N CYS A 12 7.790 -3.234 1.393 1.00 0.00 N ATOM 169 CA CYS A 12 6.412 -3.391 1.011 1.00 0.00 C ATOM 170 C CYS A 12 5.516 -3.282 2.217 1.00 0.00 C ATOM 171 O CYS A 12 5.832 -3.797 3.298 1.00 0.00 O ATOM 172 CB CYS A 12 6.171 -4.691 0.247 1.00 0.00 C ATOM 173 SG CYS A 12 7.014 -4.763 -1.373 1.00 0.00 S ATOM 0 H CYS A 12 8.213 -4.057 1.822 1.00 0.00 H new ATOM 0 HA CYS A 12 6.164 -2.580 0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.507 -5.528 0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.099 -4.818 0.094 1.00 0.00 H new ATOM 178 N ARG A 13 4.440 -2.569 2.055 1.00 0.00 N ATOM 179 CA ARG A 13 3.497 -2.361 3.107 1.00 0.00 C ATOM 180 C ARG A 13 2.075 -2.515 2.588 1.00 0.00 C ATOM 181 O ARG A 13 1.662 -1.829 1.640 1.00 0.00 O ATOM 182 CB ARG A 13 3.735 -0.987 3.746 1.00 0.00 C ATOM 183 CG ARG A 13 2.706 -0.588 4.788 1.00 0.00 C ATOM 184 CD ARG A 13 3.140 0.646 5.570 1.00 0.00 C ATOM 185 NE ARG A 13 3.392 1.823 4.725 1.00 0.00 N ATOM 186 CZ ARG A 13 3.439 3.081 5.178 1.00 0.00 C ATOM 187 NH1 ARG A 13 3.163 3.345 6.456 1.00 0.00 N ATOM 188 NH2 ARG A 13 3.746 4.070 4.344 1.00 0.00 N ATOM 0 H ARG A 13 4.193 -2.112 1.177 1.00 0.00 H new ATOM 0 HA ARG A 13 3.636 -3.118 3.879 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.722 -0.982 4.209 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.748 -0.232 2.960 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.752 -0.391 4.299 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.546 -1.417 5.477 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.369 0.892 6.300 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.045 0.411 6.130 1.00 0.00 H new ATOM 0 HE ARG A 13 3.541 1.670 3.728 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.915 2.587 7.091 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.200 4.305 6.798 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.944 3.868 3.364 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.783 5.031 4.684 1.00 0.00 H new ATOM 202 N CYS A 14 1.354 -3.435 3.165 1.00 0.00 N ATOM 203 CA CYS A 14 -0.011 -3.679 2.793 1.00 0.00 C ATOM 204 C CYS A 14 -0.947 -2.792 3.553 1.00 0.00 C ATOM 205 O CYS A 14 -0.909 -2.722 4.783 1.00 0.00 O ATOM 206 CB CYS A 14 -0.389 -5.140 2.967 1.00 0.00 C ATOM 207 SG CYS A 14 0.490 -6.258 1.831 1.00 0.00 S ATOM 0 H CYS A 14 1.699 -4.040 3.911 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.103 -3.440 1.734 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.181 -5.441 3.994 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.463 -5.250 2.814 1.00 0.00 H new ATOM 212 N VAL A 15 -1.756 -2.091 2.821 1.00 0.00 N ATOM 213 CA VAL A 15 -2.725 -1.197 3.372 1.00 0.00 C ATOM 214 C VAL A 15 -4.061 -1.582 2.771 1.00 0.00 C ATOM 215 O VAL A 15 -4.130 -1.907 1.575 1.00 0.00 O ATOM 216 CB VAL A 15 -2.397 0.294 2.999 1.00 0.00 C ATOM 217 CG1 VAL A 15 -3.392 1.260 3.625 1.00 0.00 C ATOM 218 CG2 VAL A 15 -0.972 0.669 3.405 1.00 0.00 C ATOM 0 H VAL A 15 -1.761 -2.126 1.802 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.730 -1.270 4.460 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.480 0.375 1.915 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.133 2.281 3.345 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.396 1.030 3.269 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.361 1.162 4.710 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.777 1.706 3.133 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.857 0.549 4.482 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.264 0.020 2.890 1.00 0.00 H new HETATM 228 N ABA A 16 -5.096 -1.598 3.567 1.00 0.00 N HETATM 229 CA ABA A 16 -6.407 -1.894 3.071 1.00 0.00 C HETATM 230 C ABA A 16 -6.949 -0.610 2.459 1.00 0.00 C HETATM 231 O ABA A 16 -7.596 0.206 3.119 1.00 0.00 O HETATM 232 CB ABA A 16 -7.310 -2.419 4.198 1.00 0.00 C HETATM 233 CG ABA A 16 -8.656 -2.921 3.721 1.00 0.00 C HETATM 0 HG3 ABA A 16 -8.510 -3.740 3.017 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -9.193 -2.110 3.229 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -9.235 -3.275 4.574 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -7.467 -1.623 4.925 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -6.795 -3.227 4.717 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.375 -2.681 2.318 1.00 0.00 H new ATOM 241 N ARG A 17 -6.638 -0.424 1.212 1.00 0.00 N ATOM 242 CA ARG A 17 -6.949 0.776 0.511 1.00 0.00 C ATOM 243 C ARG A 17 -8.328 0.688 -0.090 1.00 0.00 C ATOM 244 O ARG A 17 -8.576 -0.102 -1.014 1.00 0.00 O ATOM 245 CB ARG A 17 -5.861 1.091 -0.532 1.00 0.00 C ATOM 246 CG ARG A 17 -4.488 1.266 0.112 1.00 0.00 C ATOM 247 CD ARG A 17 -3.420 1.772 -0.841 1.00 0.00 C ATOM 248 NE ARG A 17 -3.043 0.817 -1.907 1.00 0.00 N ATOM 249 CZ ARG A 17 -2.813 1.180 -3.194 1.00 0.00 C ATOM 250 NH1 ARG A 17 -3.201 2.374 -3.624 1.00 0.00 N ATOM 251 NH2 ARG A 17 -2.226 0.341 -4.044 1.00 0.00 N ATOM 0 H ARG A 17 -6.151 -1.119 0.646 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.961 1.611 1.211 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.818 0.286 -1.266 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.127 2.000 -1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.575 1.962 0.946 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.168 0.310 0.526 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.772 2.693 -1.305 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.529 2.025 -0.266 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.951 -0.168 -1.661 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.671 3.017 -2.987 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.029 2.648 -4.591 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.943 -0.588 -3.731 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.059 0.626 -5.009 1.00 0.00 H new ATOM 265 N ARG A 18 -9.236 1.460 0.499 1.00 0.00 N ATOM 266 CA ARG A 18 -10.636 1.529 0.103 1.00 0.00 C ATOM 267 C ARG A 18 -11.296 0.137 0.199 1.00 0.00 C ATOM 268 O ARG A 18 -12.075 -0.287 -0.665 1.00 0.00 O ATOM 269 CB ARG A 18 -10.765 2.139 -1.289 1.00 0.00 C ATOM 270 CG ARG A 18 -12.178 2.510 -1.708 1.00 0.00 C ATOM 271 CD ARG A 18 -12.174 3.149 -3.079 1.00 0.00 C ATOM 272 NE ARG A 18 -11.368 4.379 -3.112 1.00 0.00 N ATOM 273 CZ ARG A 18 -10.429 4.660 -4.026 1.00 0.00 C ATOM 274 NH1 ARG A 18 -10.161 3.800 -5.005 1.00 0.00 N ATOM 275 NH2 ARG A 18 -9.766 5.805 -3.953 1.00 0.00 N ATOM 0 H ARG A 18 -9.011 2.070 1.285 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.171 2.183 0.792 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.144 3.033 -1.335 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -10.362 1.433 -2.015 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -12.806 1.619 -1.717 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.610 3.198 -0.981 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.783 2.440 -3.808 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.198 3.378 -3.375 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.537 5.072 -2.383 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.672 2.919 -5.064 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.445 4.022 -5.697 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.972 6.466 -3.204 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.050 6.025 -4.646 1.00 0.00 H new TER 289 ARG A 18