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= -0.0535 (180deg=-0.0535) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.693 -1.639 1.218 1.00 0.00 N ATOM 2 CA GLY A 1 -11.820 -3.058 1.198 1.00 0.00 C ATOM 3 C GLY A 1 -10.705 -3.765 0.446 1.00 0.00 C ATOM 4 O GLY A 1 -10.462 -4.952 0.684 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.488 -1.227 1.747 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.843 -3.425 2.224 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.775 -3.321 0.744 1.00 0.00 H new ATOM 8 N VAL A 2 -10.004 -3.064 -0.443 1.00 0.00 N ATOM 9 CA VAL A 2 -8.981 -3.696 -1.215 1.00 0.00 C ATOM 10 C VAL A 2 -7.617 -3.519 -0.592 1.00 0.00 C ATOM 11 O VAL A 2 -7.260 -2.425 -0.124 1.00 0.00 O ATOM 12 CB VAL A 2 -8.970 -3.255 -2.706 1.00 0.00 C ATOM 13 CG1 VAL A 2 -10.209 -3.728 -3.415 1.00 0.00 C ATOM 14 CG2 VAL A 2 -8.824 -1.753 -2.878 1.00 0.00 C ATOM 0 H VAL A 2 -10.136 -2.071 -0.632 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.226 -4.758 -1.207 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.092 -3.722 -3.153 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.177 -3.407 -4.456 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.260 -4.816 -3.372 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.089 -3.304 -2.931 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.823 -1.507 -3.940 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.657 -1.248 -2.389 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.887 -1.425 -2.428 1.00 0.00 H new HETATM 24 N ABA A 3 -6.870 -4.596 -0.540 1.00 0.00 N HETATM 25 CA ABA A 3 -5.537 -4.565 0.002 1.00 0.00 C HETATM 26 C ABA A 3 -4.547 -4.063 -1.037 1.00 0.00 C HETATM 27 O ABA A 3 -3.967 -4.827 -1.821 1.00 0.00 O HETATM 28 CB ABA A 3 -5.120 -5.929 0.616 1.00 0.00 C HETATM 29 CG ABA A 3 -5.267 -7.135 -0.300 1.00 0.00 C HETATM 0 HG3 ABA A 3 -4.648 -6.996 -1.186 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -6.310 -7.240 -0.599 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -4.949 -8.034 0.228 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -5.716 -6.101 1.512 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -4.079 -5.861 0.934 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.529 -3.856 0.829 1.00 0.00 H new ATOM 37 N ARG A 4 -4.406 -2.777 -1.084 1.00 0.00 N ATOM 38 CA ARG A 4 -3.486 -2.141 -1.984 1.00 0.00 C ATOM 39 C ARG A 4 -2.126 -2.160 -1.354 1.00 0.00 C ATOM 40 O ARG A 4 -1.913 -1.564 -0.303 1.00 0.00 O ATOM 41 CB ARG A 4 -3.926 -0.701 -2.280 1.00 0.00 C ATOM 42 CG ARG A 4 -5.191 -0.605 -3.118 1.00 0.00 C ATOM 43 CD ARG A 4 -5.681 0.832 -3.269 1.00 0.00 C ATOM 44 NE ARG A 4 -4.650 1.738 -3.806 1.00 0.00 N ATOM 45 CZ ARG A 4 -4.886 2.824 -4.570 1.00 0.00 C ATOM 46 NH1 ARG A 4 -6.093 3.056 -5.062 1.00 0.00 N ATOM 47 NH2 ARG A 4 -3.885 3.641 -4.873 1.00 0.00 N ATOM 0 H ARG A 4 -4.929 -2.129 -0.495 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.463 -2.677 -2.933 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.086 -0.179 -1.337 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.118 -0.184 -2.798 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.003 -1.027 -4.105 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.975 -1.207 -2.658 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.549 0.847 -3.928 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.012 1.201 -2.298 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.678 1.526 -3.581 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.857 2.410 -4.865 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.259 3.881 -5.639 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.945 3.446 -4.529 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.056 4.464 -5.450 1.00 0.00 H new ATOM 61 N CYS A 5 -1.231 -2.876 -1.927 1.00 0.00 N ATOM 62 CA CYS A 5 0.072 -2.924 -1.366 1.00 0.00 C ATOM 63 C CYS A 5 0.981 -2.017 -2.124 1.00 0.00 C ATOM 64 O CYS A 5 0.930 -1.939 -3.359 1.00 0.00 O ATOM 65 CB CYS A 5 0.637 -4.336 -1.297 1.00 0.00 C ATOM 66 SG CYS A 5 -0.442 -5.551 -0.448 1.00 0.00 S ATOM 0 H CYS A 5 -1.370 -3.430 -2.772 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.003 -2.581 -0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.828 -4.686 -2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.598 -4.304 -0.784 1.00 0.00 H new ATOM 71 N VAL A 6 1.774 -1.324 -1.395 1.00 0.00 N ATOM 72 CA VAL A 6 2.693 -0.369 -1.926 1.00 0.00 C ATOM 73 C VAL A 6 4.076 -0.730 -1.435 1.00 0.00 C ATOM 74 O VAL A 6 4.245 -1.090 -0.267 1.00 0.00 O ATOM 75 CB VAL A 6 2.343 1.071 -1.437 1.00 0.00 C ATOM 76 CG1 VAL A 6 3.265 2.100 -2.054 1.00 0.00 C ATOM 77 CG2 VAL A 6 0.890 1.421 -1.725 1.00 0.00 C ATOM 0 H VAL A 6 1.808 -1.403 -0.379 1.00 0.00 H new ATOM 0 HA VAL A 6 2.642 -0.385 -3.015 1.00 0.00 H new ATOM 0 HB VAL A 6 2.487 1.086 -0.357 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.995 3.093 -1.694 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.295 1.880 -1.774 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.169 2.070 -3.139 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.682 2.431 -1.371 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.709 1.368 -2.799 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.237 0.715 -1.212 1.00 0.00 H new ATOM 87 N CYS A 7 5.037 -0.685 -2.298 1.00 0.00 N ATOM 88 CA CYS A 7 6.391 -0.935 -1.909 1.00 0.00 C ATOM 89 C CYS A 7 7.246 0.227 -2.324 1.00 0.00 C ATOM 90 O CYS A 7 7.179 0.698 -3.465 1.00 0.00 O ATOM 91 CB CYS A 7 6.925 -2.230 -2.487 1.00 0.00 C ATOM 92 SG CYS A 7 6.021 -3.740 -1.990 1.00 0.00 S ATOM 0 H CYS A 7 4.910 -0.475 -3.288 1.00 0.00 H new ATOM 0 HA CYS A 7 6.419 -1.045 -0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.908 -2.158 -3.574 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.969 -2.337 -2.191 1.00 0.00 H new ATOM 97 N ARG A 8 8.025 0.691 -1.410 1.00 0.00 N ATOM 98 CA ARG A 8 8.846 1.855 -1.614 1.00 0.00 C ATOM 99 C ARG A 8 10.169 1.712 -0.898 1.00 0.00 C ATOM 100 O ARG A 8 10.204 1.344 0.272 1.00 0.00 O ATOM 101 CB ARG A 8 8.101 3.123 -1.155 1.00 0.00 C ATOM 102 CG ARG A 8 7.579 3.068 0.283 1.00 0.00 C ATOM 103 CD ARG A 8 6.804 4.319 0.653 1.00 0.00 C ATOM 104 NE ARG A 8 5.650 4.543 -0.229 1.00 0.00 N ATOM 105 CZ ARG A 8 4.576 5.291 0.068 1.00 0.00 C ATOM 106 NH1 ARG A 8 4.465 5.873 1.251 1.00 0.00 N ATOM 107 NH2 ARG A 8 3.620 5.453 -0.833 1.00 0.00 N ATOM 0 H ARG A 8 8.118 0.274 -0.484 1.00 0.00 H new ATOM 0 HA ARG A 8 9.054 1.949 -2.680 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.771 3.978 -1.252 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.261 3.298 -1.827 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.937 2.195 0.403 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.417 2.944 0.969 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.460 4.239 1.684 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.468 5.182 0.605 1.00 0.00 H new ATOM 0 HE ARG A 8 5.667 4.092 -1.144 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.200 5.755 1.948 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.644 6.439 1.466 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.701 5.010 -1.748 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.802 6.021 -0.612 1.00 0.00 H new ATOM 121 N ARG A 9 11.252 1.936 -1.632 1.00 0.00 N ATOM 122 CA ARG A 9 12.631 1.889 -1.116 1.00 0.00 C ATOM 123 C ARG A 9 12.961 0.489 -0.542 1.00 0.00 C ATOM 124 O ARG A 9 13.800 0.329 0.340 1.00 0.00 O ATOM 125 CB ARG A 9 12.859 3.003 -0.071 1.00 0.00 C ATOM 126 CG ARG A 9 14.318 3.251 0.294 1.00 0.00 C ATOM 127 CD ARG A 9 14.466 4.286 1.388 1.00 0.00 C ATOM 128 NE ARG A 9 15.882 4.554 1.688 1.00 0.00 N ATOM 129 CZ ARG A 9 16.422 4.580 2.915 1.00 0.00 C ATOM 130 NH1 ARG A 9 15.657 4.396 3.992 1.00 0.00 N ATOM 131 NH2 ARG A 9 17.716 4.798 3.060 1.00 0.00 N ATOM 0 H ARG A 9 11.204 2.161 -2.626 1.00 0.00 H new ATOM 0 HA ARG A 9 13.315 2.068 -1.945 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.432 3.931 -0.451 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.311 2.748 0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.774 2.315 0.618 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.861 3.581 -0.592 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.976 5.211 1.084 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.961 3.939 2.290 1.00 0.00 H new ATOM 0 HE ARG A 9 16.502 4.734 0.899 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.656 4.234 3.885 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.073 4.417 4.923 1.00 0.00 H new ATOM 0 HH21 ARG A 9 18.303 4.946 2.239 1.00 0.00 H new ATOM 0 HH22 ARG A 9 18.128 4.818 3.993 1.00 0.00 H new ATOM 145 N GLY A 10 12.292 -0.520 -1.060 1.00 0.00 N ATOM 146 CA GLY A 10 12.509 -1.867 -0.601 1.00 0.00 C ATOM 147 C GLY A 10 11.670 -2.225 0.613 1.00 0.00 C ATOM 148 O GLY A 10 11.836 -3.296 1.194 1.00 0.00 O ATOM 0 H GLY A 10 11.595 -0.428 -1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.282 -2.561 -1.410 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.564 -1.996 -0.357 1.00 0.00 H new ATOM 152 N VAL A 11 10.797 -1.333 1.022 1.00 0.00 N ATOM 153 CA VAL A 11 9.924 -1.579 2.155 1.00 0.00 C ATOM 154 C VAL A 11 8.513 -1.716 1.622 1.00 0.00 C ATOM 155 O VAL A 11 8.113 -0.958 0.754 1.00 0.00 O ATOM 156 CB VAL A 11 9.980 -0.400 3.179 1.00 0.00 C ATOM 157 CG1 VAL A 11 9.128 -0.687 4.414 1.00 0.00 C ATOM 158 CG2 VAL A 11 11.418 -0.099 3.582 1.00 0.00 C ATOM 0 H VAL A 11 10.670 -0.421 0.584 1.00 0.00 H new ATOM 0 HA VAL A 11 10.243 -2.483 2.673 1.00 0.00 H new ATOM 0 HB VAL A 11 9.566 0.480 2.686 1.00 0.00 H new ATOM 0 HG11 VAL A 11 9.192 0.155 5.104 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.090 -0.833 4.114 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.493 -1.588 4.907 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.431 0.725 4.295 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.860 -0.983 4.041 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.993 0.177 2.698 1.00 0.00 H new ATOM 168 N CYS A 12 7.772 -2.662 2.100 1.00 0.00 N ATOM 169 CA CYS A 12 6.434 -2.851 1.598 1.00 0.00 C ATOM 170 C CYS A 12 5.405 -2.624 2.682 1.00 0.00 C ATOM 171 O CYS A 12 5.657 -2.884 3.856 1.00 0.00 O ATOM 172 CB CYS A 12 6.252 -4.236 0.989 1.00 0.00 C ATOM 173 SG CYS A 12 7.199 -4.539 -0.541 1.00 0.00 S ATOM 0 H CYS A 12 8.059 -3.314 2.830 1.00 0.00 H new ATOM 0 HA CYS A 12 6.283 -2.110 0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.539 -4.982 1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.193 -4.387 0.779 1.00 0.00 H new ATOM 178 N ARG A 13 4.274 -2.116 2.291 1.00 0.00 N ATOM 179 CA ARG A 13 3.180 -1.875 3.185 1.00 0.00 C ATOM 180 C ARG A 13 1.874 -2.185 2.479 1.00 0.00 C ATOM 181 O ARG A 13 1.581 -1.615 1.424 1.00 0.00 O ATOM 182 CB ARG A 13 3.216 -0.408 3.671 1.00 0.00 C ATOM 183 CG ARG A 13 2.035 0.036 4.553 1.00 0.00 C ATOM 184 CD ARG A 13 1.840 -0.871 5.768 1.00 0.00 C ATOM 185 NE ARG A 13 3.064 -1.029 6.567 1.00 0.00 N ATOM 186 CZ ARG A 13 3.192 -1.848 7.622 1.00 0.00 C ATOM 187 NH1 ARG A 13 2.131 -2.450 8.147 1.00 0.00 N ATOM 188 NH2 ARG A 13 4.377 -2.026 8.173 1.00 0.00 N ATOM 0 H ARG A 13 4.082 -1.853 1.324 1.00 0.00 H new ATOM 0 HA ARG A 13 3.264 -2.524 4.057 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.140 -0.253 4.229 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.257 0.243 2.798 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.202 1.059 4.890 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.122 0.041 3.957 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.051 -0.461 6.398 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.502 -1.852 5.433 1.00 0.00 H new ATOM 0 HE ARG A 13 3.877 -0.474 6.299 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.206 -2.292 7.748 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.242 -3.070 8.949 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.192 -1.542 7.797 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.478 -2.648 8.975 1.00 0.00 H new ATOM 202 N CYS A 14 1.135 -3.117 3.007 1.00 0.00 N ATOM 203 CA CYS A 14 -0.164 -3.398 2.485 1.00 0.00 C ATOM 204 C CYS A 14 -1.192 -2.594 3.202 1.00 0.00 C ATOM 205 O CYS A 14 -1.328 -2.679 4.423 1.00 0.00 O ATOM 206 CB CYS A 14 -0.503 -4.882 2.507 1.00 0.00 C ATOM 207 SG CYS A 14 0.475 -5.885 1.338 1.00 0.00 S ATOM 0 H CYS A 14 1.413 -3.695 3.800 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.160 -3.108 1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.348 -5.265 3.516 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.562 -5.006 2.278 1.00 0.00 H new ATOM 212 N VAL A 15 -1.892 -1.792 2.469 1.00 0.00 N ATOM 213 CA VAL A 15 -2.889 -0.948 3.050 1.00 0.00 C ATOM 214 C VAL A 15 -4.286 -1.261 2.506 1.00 0.00 C ATOM 215 O VAL A 15 -4.541 -1.193 1.299 1.00 0.00 O ATOM 216 CB VAL A 15 -2.526 0.572 2.948 1.00 0.00 C ATOM 217 CG1 VAL A 15 -2.340 1.043 1.510 1.00 0.00 C ATOM 218 CG2 VAL A 15 -3.545 1.423 3.683 1.00 0.00 C ATOM 0 H VAL A 15 -1.792 -1.702 1.458 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.911 -1.175 4.116 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.559 0.697 3.435 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.090 2.104 1.504 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.533 0.478 1.043 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.263 0.885 0.953 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.271 2.474 3.597 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.531 1.269 3.246 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.566 1.138 4.735 1.00 0.00 H new HETATM 228 N ABA A 16 -5.160 -1.663 3.393 1.00 0.00 N HETATM 229 CA ABA A 16 -6.521 -1.969 3.029 1.00 0.00 C HETATM 230 C ABA A 16 -7.293 -0.673 2.891 1.00 0.00 C HETATM 231 O ABA A 16 -7.524 0.034 3.865 1.00 0.00 O HETATM 232 CB ABA A 16 -7.173 -2.895 4.073 1.00 0.00 C HETATM 233 CG ABA A 16 -8.589 -3.325 3.722 1.00 0.00 C HETATM 0 HG3 ABA A 16 -8.581 -3.865 2.775 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -9.225 -2.444 3.633 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -8.977 -3.975 4.507 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -7.188 -2.385 5.036 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -6.554 -3.784 4.192 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.534 -2.499 2.076 1.00 0.00 H new ATOM 241 N ARG A 17 -7.634 -0.345 1.681 1.00 0.00 N ATOM 242 CA ARG A 17 -8.335 0.871 1.384 1.00 0.00 C ATOM 243 C ARG A 17 -9.576 0.512 0.610 1.00 0.00 C ATOM 244 O ARG A 17 -9.480 -0.155 -0.412 1.00 0.00 O ATOM 245 CB ARG A 17 -7.441 1.804 0.544 1.00 0.00 C ATOM 246 CG ARG A 17 -6.122 2.169 1.217 1.00 0.00 C ATOM 247 CD ARG A 17 -5.238 3.036 0.328 1.00 0.00 C ATOM 248 NE ARG A 17 -5.866 4.317 0.000 1.00 0.00 N ATOM 249 CZ ARG A 17 -5.495 5.139 -0.989 1.00 0.00 C ATOM 250 NH1 ARG A 17 -4.414 4.865 -1.729 1.00 0.00 N ATOM 251 NH2 ARG A 17 -6.184 6.255 -1.210 1.00 0.00 N ATOM 0 H ARG A 17 -7.432 -0.919 0.863 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.599 1.391 2.305 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.229 1.324 -0.412 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.992 2.719 0.326 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.326 2.698 2.148 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.586 1.257 1.479 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.288 3.218 0.831 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.013 2.498 -0.593 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.656 4.609 0.576 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.867 4.025 -1.541 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.137 5.496 -2.481 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.990 6.480 -0.627 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.906 6.885 -1.962 1.00 0.00 H new ATOM 265 N ARG A 18 -10.736 0.853 1.158 1.00 0.00 N ATOM 266 CA ARG A 18 -12.037 0.623 0.509 1.00 0.00 C ATOM 267 C ARG A 18 -12.271 -0.887 0.326 1.00 0.00 C ATOM 268 O ARG A 18 -12.950 -1.352 -0.609 1.00 0.00 O ATOM 269 CB ARG A 18 -12.100 1.364 -0.826 1.00 0.00 C ATOM 270 CG ARG A 18 -13.491 1.552 -1.410 1.00 0.00 C ATOM 271 CD ARG A 18 -13.423 2.179 -2.795 1.00 0.00 C ATOM 272 NE ARG A 18 -12.585 3.391 -2.820 1.00 0.00 N ATOM 273 CZ ARG A 18 -12.757 4.442 -3.623 1.00 0.00 C ATOM 274 NH1 ARG A 18 -13.820 4.518 -4.422 1.00 0.00 N ATOM 275 NH2 ARG A 18 -11.860 5.421 -3.610 1.00 0.00 N ATOM 0 H ARG A 18 -10.809 1.301 2.072 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.832 1.014 1.144 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.644 2.346 -0.698 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.492 0.822 -1.550 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.998 0.589 -1.468 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.084 2.185 -0.749 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.026 1.451 -3.502 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.430 2.430 -3.128 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.804 3.430 -2.165 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -14.512 3.768 -4.423 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -13.942 5.326 -5.032 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.051 5.364 -2.991 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -11.980 6.230 -4.219 1.00 0.00 H new TER 289 ARG A 18