USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 137 hydrogens (0 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 Single : A 1 GLY N :NH3+ 180:sc= -0.53 (180deg=-0.53) USER MOD Single : A 17 THR OG1 : rot -110:sc= 0.649 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.497 0.465 1.945 1.00 0.00 N ATOM 2 CA GLY A 1 -12.190 -0.766 2.141 1.00 0.00 C ATOM 3 C GLY A 1 -11.877 -1.774 1.052 1.00 0.00 C ATOM 4 O GLY A 1 -12.372 -2.901 1.072 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.739 1.125 2.711 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.919 -1.184 3.111 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.263 -0.578 2.163 1.00 0.00 H new ATOM 8 N ASP A 2 -11.061 -1.384 0.107 1.00 0.00 N ATOM 9 CA ASP A 2 -10.661 -2.263 -0.982 1.00 0.00 C ATOM 10 C ASP A 2 -9.203 -2.615 -0.833 1.00 0.00 C ATOM 11 O ASP A 2 -8.349 -1.725 -0.662 1.00 0.00 O ATOM 12 CB ASP A 2 -10.933 -1.603 -2.339 1.00 0.00 C ATOM 13 CG ASP A 2 -10.442 -2.424 -3.516 1.00 0.00 C ATOM 14 OD1 ASP A 2 -11.006 -3.504 -3.785 1.00 0.00 O ATOM 15 OD2 ASP A 2 -9.490 -1.994 -4.204 1.00 0.00 O ATOM 0 H ASP A 2 -10.651 -0.451 0.063 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.250 -3.179 -0.939 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.005 -1.434 -2.445 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.453 -0.625 -2.362 1.00 0.00 H new ATOM 20 N CYS A 3 -8.906 -3.878 -0.861 1.00 0.00 N ATOM 21 CA CYS A 3 -7.558 -4.317 -0.643 1.00 0.00 C ATOM 22 C CYS A 3 -6.778 -4.449 -1.916 1.00 0.00 C ATOM 23 O CYS A 3 -7.317 -4.812 -2.964 1.00 0.00 O ATOM 24 CB CYS A 3 -7.524 -5.575 0.169 1.00 0.00 C ATOM 25 SG CYS A 3 -8.399 -5.404 1.760 1.00 0.00 S ATOM 0 H CYS A 3 -9.578 -4.625 -1.033 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.060 -3.537 -0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.974 -6.386 -0.404 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.487 -5.855 0.357 1.00 0.00 H new ATOM 30 N ARG A 4 -5.520 -4.130 -1.827 1.00 0.00 N ATOM 31 CA ARG A 4 -4.628 -4.137 -2.982 1.00 0.00 C ATOM 32 C ARG A 4 -3.188 -4.213 -2.521 1.00 0.00 C ATOM 33 O ARG A 4 -2.896 -4.019 -1.347 1.00 0.00 O ATOM 34 CB ARG A 4 -4.840 -2.853 -3.785 1.00 0.00 C ATOM 35 CG ARG A 4 -4.718 -1.602 -2.941 1.00 0.00 C ATOM 36 CD ARG A 4 -4.917 -0.348 -3.744 1.00 0.00 C ATOM 37 NE ARG A 4 -4.892 0.821 -2.873 1.00 0.00 N ATOM 38 CZ ARG A 4 -4.450 2.025 -3.204 1.00 0.00 C ATOM 39 NH1 ARG A 4 -3.996 2.274 -4.439 1.00 0.00 N ATOM 40 NH2 ARG A 4 -4.448 2.981 -2.286 1.00 0.00 N ATOM 0 H ARG A 4 -5.069 -3.855 -0.955 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.848 -5.004 -3.605 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.110 -2.812 -4.594 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.827 -2.878 -4.247 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.453 -1.636 -2.137 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.734 -1.578 -2.472 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.135 -0.264 -4.499 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.868 -0.395 -4.274 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.246 0.701 -1.924 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.988 1.532 -5.139 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.659 3.206 -4.680 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.783 2.783 -1.343 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.111 3.914 -2.522 1.00 0.00 H new ATOM 54 N CYS A 5 -2.289 -4.516 -3.404 1.00 0.00 N ATOM 55 CA CYS A 5 -0.917 -4.523 -3.009 1.00 0.00 C ATOM 56 C CYS A 5 -0.213 -3.355 -3.621 1.00 0.00 C ATOM 57 O CYS A 5 -0.406 -3.036 -4.798 1.00 0.00 O ATOM 58 CB CYS A 5 -0.226 -5.848 -3.283 1.00 0.00 C ATOM 59 SG CYS A 5 -1.150 -7.323 -2.666 1.00 0.00 S ATOM 0 H CYS A 5 -2.473 -4.756 -4.378 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.873 -4.416 -1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.075 -5.951 -4.358 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.762 -5.832 -2.822 1.00 0.00 H new ATOM 64 N LEU A 6 0.559 -2.701 -2.811 1.00 0.00 N ATOM 65 CA LEU A 6 1.236 -1.478 -3.175 1.00 0.00 C ATOM 66 C LEU A 6 2.688 -1.591 -2.813 1.00 0.00 C ATOM 67 O LEU A 6 3.036 -2.225 -1.812 1.00 0.00 O ATOM 68 CB LEU A 6 0.633 -0.296 -2.403 1.00 0.00 C ATOM 69 CG LEU A 6 -0.856 -0.026 -2.610 1.00 0.00 C ATOM 70 CD1 LEU A 6 -1.309 1.104 -1.719 1.00 0.00 C ATOM 71 CD2 LEU A 6 -1.137 0.315 -4.054 1.00 0.00 C ATOM 0 H LEU A 6 0.746 -3.002 -1.855 1.00 0.00 H new ATOM 0 HA LEU A 6 1.122 -1.314 -4.247 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.803 -0.463 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.183 0.604 -2.677 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.409 -0.929 -2.350 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.372 1.287 -1.876 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.137 0.837 -0.676 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.746 2.006 -1.960 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.203 0.504 -4.182 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.574 1.205 -4.334 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.837 -0.518 -4.690 1.00 0.00 H new ATOM 83 N CYS A 7 3.534 -1.007 -3.590 1.00 0.00 N ATOM 84 CA CYS A 7 4.925 -1.047 -3.273 1.00 0.00 C ATOM 85 C CYS A 7 5.424 0.341 -2.925 1.00 0.00 C ATOM 86 O CYS A 7 4.839 1.355 -3.347 1.00 0.00 O ATOM 87 CB CYS A 7 5.755 -1.645 -4.411 1.00 0.00 C ATOM 88 SG CYS A 7 5.114 -3.231 -5.094 1.00 0.00 S ATOM 0 H CYS A 7 3.294 -0.500 -4.442 1.00 0.00 H new ATOM 0 HA CYS A 7 5.046 -1.698 -2.407 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.813 -0.916 -5.219 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.772 -1.806 -4.053 1.00 0.00 H new ATOM 93 N ARG A 8 6.448 0.374 -2.127 1.00 0.00 N ATOM 94 CA ARG A 8 7.128 1.578 -1.717 1.00 0.00 C ATOM 95 C ARG A 8 8.532 1.213 -1.308 1.00 0.00 C ATOM 96 O ARG A 8 8.730 0.198 -0.643 1.00 0.00 O ATOM 97 CB ARG A 8 6.414 2.296 -0.554 1.00 0.00 C ATOM 98 CG ARG A 8 6.113 1.422 0.663 1.00 0.00 C ATOM 99 CD ARG A 8 5.748 2.270 1.866 1.00 0.00 C ATOM 100 NE ARG A 8 6.908 3.040 2.337 1.00 0.00 N ATOM 101 CZ ARG A 8 6.884 4.277 2.856 1.00 0.00 C ATOM 102 NH1 ARG A 8 5.738 4.952 2.953 1.00 0.00 N ATOM 103 NH2 ARG A 8 8.015 4.837 3.272 1.00 0.00 N ATOM 0 H ARG A 8 6.854 -0.470 -1.723 1.00 0.00 H new ATOM 0 HA ARG A 8 7.131 2.272 -2.558 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.030 3.137 -0.234 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.476 2.710 -0.925 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.294 0.741 0.432 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.982 0.807 0.897 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.937 2.950 1.604 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.381 1.631 2.669 1.00 0.00 H new ATOM 0 HE ARG A 8 7.820 2.590 2.262 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.868 4.528 2.631 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.732 5.892 3.349 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.895 4.327 3.196 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.003 5.777 3.667 1.00 0.00 H new ATOM 117 N ARG A 9 9.502 1.991 -1.764 1.00 0.00 N ATOM 118 CA ARG A 9 10.924 1.817 -1.429 1.00 0.00 C ATOM 119 C ARG A 9 11.466 0.447 -1.936 1.00 0.00 C ATOM 120 O ARG A 9 12.496 -0.054 -1.475 1.00 0.00 O ATOM 121 CB ARG A 9 11.127 1.988 0.098 1.00 0.00 C ATOM 122 CG ARG A 9 12.567 2.166 0.549 1.00 0.00 C ATOM 123 CD ARG A 9 13.164 3.428 -0.041 1.00 0.00 C ATOM 124 NE ARG A 9 14.530 3.663 0.423 1.00 0.00 N ATOM 125 CZ ARG A 9 15.152 4.854 0.412 1.00 0.00 C ATOM 126 NH1 ARG A 9 14.510 5.947 0.009 1.00 0.00 N ATOM 127 NH2 ARG A 9 16.403 4.946 0.826 1.00 0.00 N ATOM 0 H ARG A 9 9.329 2.778 -2.389 1.00 0.00 H new ATOM 0 HA ARG A 9 11.501 2.587 -1.941 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.551 2.852 0.429 1.00 0.00 H new ATOM 0 HB3 ARG A 9 10.711 1.116 0.602 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.609 2.213 1.637 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.158 1.302 0.244 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.159 3.356 -1.129 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.540 4.281 0.225 1.00 0.00 H new ATOM 0 HE ARG A 9 15.050 2.863 0.782 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.538 5.885 -0.295 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.989 6.847 0.004 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.894 4.114 1.153 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.878 5.849 0.819 1.00 0.00 H new ATOM 141 N GLY A 10 10.769 -0.134 -2.892 1.00 0.00 N ATOM 142 CA GLY A 10 11.150 -1.422 -3.422 1.00 0.00 C ATOM 143 C GLY A 10 10.564 -2.561 -2.606 1.00 0.00 C ATOM 144 O GLY A 10 10.893 -3.730 -2.821 1.00 0.00 O ATOM 0 H GLY A 10 9.934 0.269 -3.317 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.814 -1.504 -4.456 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.237 -1.504 -3.433 1.00 0.00 H new ATOM 148 N VAL A 11 9.723 -2.223 -1.660 1.00 0.00 N ATOM 149 CA VAL A 11 9.078 -3.196 -0.809 1.00 0.00 C ATOM 150 C VAL A 11 7.603 -3.231 -1.143 1.00 0.00 C ATOM 151 O VAL A 11 6.956 -2.186 -1.197 1.00 0.00 O ATOM 152 CB VAL A 11 9.259 -2.841 0.694 1.00 0.00 C ATOM 153 CG1 VAL A 11 8.556 -3.854 1.595 1.00 0.00 C ATOM 154 CG2 VAL A 11 10.733 -2.744 1.051 1.00 0.00 C ATOM 0 H VAL A 11 9.464 -1.258 -1.456 1.00 0.00 H new ATOM 0 HA VAL A 11 9.535 -4.170 -0.983 1.00 0.00 H new ATOM 0 HB VAL A 11 8.797 -1.868 0.861 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.703 -3.576 2.639 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.490 -3.864 1.368 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.973 -4.846 1.422 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.836 -2.495 2.107 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.219 -3.700 0.855 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.203 -1.968 0.447 1.00 0.00 H new ATOM 164 N CYS A 12 7.082 -4.391 -1.388 1.00 0.00 N ATOM 165 CA CYS A 12 5.690 -4.516 -1.705 1.00 0.00 C ATOM 166 C CYS A 12 4.918 -5.051 -0.540 1.00 0.00 C ATOM 167 O CYS A 12 5.329 -6.019 0.108 1.00 0.00 O ATOM 168 CB CYS A 12 5.494 -5.347 -2.947 1.00 0.00 C ATOM 169 SG CYS A 12 6.373 -4.671 -4.400 1.00 0.00 S ATOM 0 H CYS A 12 7.599 -5.270 -1.375 1.00 0.00 H new ATOM 0 HA CYS A 12 5.296 -3.522 -1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.842 -6.362 -2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.429 -5.412 -3.170 1.00 0.00 H new ATOM 174 N ARG A 13 3.840 -4.387 -0.231 1.00 0.00 N ATOM 175 CA ARG A 13 2.981 -4.766 0.876 1.00 0.00 C ATOM 176 C ARG A 13 1.548 -4.823 0.400 1.00 0.00 C ATOM 177 O ARG A 13 1.166 -4.104 -0.518 1.00 0.00 O ATOM 178 CB ARG A 13 3.074 -3.745 2.017 1.00 0.00 C ATOM 179 CG ARG A 13 4.457 -3.564 2.609 1.00 0.00 C ATOM 180 CD ARG A 13 4.434 -2.509 3.696 1.00 0.00 C ATOM 181 NE ARG A 13 5.771 -2.220 4.223 1.00 0.00 N ATOM 182 CZ ARG A 13 6.150 -1.025 4.712 1.00 0.00 C ATOM 183 NH1 ARG A 13 5.266 -0.029 4.802 1.00 0.00 N ATOM 184 NH2 ARG A 13 7.406 -0.835 5.119 1.00 0.00 N ATOM 0 H ARG A 13 3.523 -3.561 -0.738 1.00 0.00 H new ATOM 0 HA ARG A 13 3.305 -5.740 1.242 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.724 -2.780 1.649 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.393 -4.049 2.812 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.810 -4.510 3.019 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.159 -3.274 1.827 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.997 -1.593 3.300 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.790 -2.843 4.510 1.00 0.00 H new ATOM 0 HE ARG A 13 6.459 -2.973 4.219 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.302 -0.173 4.500 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.554 0.877 5.173 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.082 -1.597 5.060 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.690 0.072 5.489 1.00 0.00 H new ATOM 198 N CYS A 14 0.763 -5.654 1.007 1.00 0.00 N ATOM 199 CA CYS A 14 -0.621 -5.732 0.670 1.00 0.00 C ATOM 200 C CYS A 14 -1.434 -5.053 1.740 1.00 0.00 C ATOM 201 O CYS A 14 -1.522 -5.527 2.882 1.00 0.00 O ATOM 202 CB CYS A 14 -1.059 -7.164 0.397 1.00 0.00 C ATOM 203 SG CYS A 14 -0.150 -7.938 -0.999 1.00 0.00 S ATOM 0 H CYS A 14 1.060 -6.293 1.744 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.795 -5.201 -0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.910 -7.762 1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.127 -7.176 0.179 1.00 0.00 H new ATOM 208 N ILE A 15 -2.016 -3.945 1.376 1.00 0.00 N ATOM 209 CA ILE A 15 -2.666 -3.080 2.308 1.00 0.00 C ATOM 210 C ILE A 15 -4.034 -2.678 1.744 1.00 0.00 C ATOM 211 O ILE A 15 -4.272 -2.752 0.532 1.00 0.00 O ATOM 212 CB ILE A 15 -1.768 -1.824 2.572 1.00 0.00 C ATOM 213 CG1 ILE A 15 -2.292 -0.993 3.735 1.00 0.00 C ATOM 214 CG2 ILE A 15 -1.610 -0.965 1.323 1.00 0.00 C ATOM 215 CD1 ILE A 15 -2.230 -1.716 5.062 1.00 0.00 C ATOM 0 H ILE A 15 -2.050 -3.617 0.411 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.818 -3.591 3.259 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.781 -2.197 2.844 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.714 -0.072 3.804 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.324 -0.707 3.533 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.980 -0.105 1.550 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.147 -1.555 0.532 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.590 -0.620 0.992 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.618 -1.068 5.848 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.831 -2.624 5.010 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.196 -1.978 5.286 1.00 0.00 H new ATOM 227 N CYS A 16 -4.935 -2.310 2.585 1.00 0.00 N ATOM 228 CA CYS A 16 -6.233 -1.962 2.108 1.00 0.00 C ATOM 229 C CYS A 16 -6.443 -0.459 2.175 1.00 0.00 C ATOM 230 O CYS A 16 -5.855 0.222 3.022 1.00 0.00 O ATOM 231 CB CYS A 16 -7.316 -2.733 2.873 1.00 0.00 C ATOM 232 SG CYS A 16 -7.011 -4.542 2.970 1.00 0.00 S ATOM 0 H CYS A 16 -4.804 -2.241 3.594 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.312 -2.252 1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.389 -2.332 3.884 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.279 -2.562 2.392 1.00 0.00 H new ATOM 237 N THR A 17 -7.208 0.063 1.245 1.00 0.00 N ATOM 238 CA THR A 17 -7.534 1.458 1.218 1.00 0.00 C ATOM 239 C THR A 17 -8.994 1.588 0.819 1.00 0.00 C ATOM 240 O THR A 17 -9.441 0.916 -0.113 1.00 0.00 O ATOM 241 CB THR A 17 -6.706 2.217 0.172 1.00 0.00 C ATOM 242 OG1 THR A 17 -5.320 1.817 0.230 1.00 0.00 O ATOM 243 CG2 THR A 17 -6.785 3.718 0.414 1.00 0.00 C ATOM 0 H THR A 17 -7.621 -0.477 0.484 1.00 0.00 H new ATOM 0 HA THR A 17 -7.327 1.877 2.203 1.00 0.00 H new ATOM 0 HB THR A 17 -7.117 1.978 -0.809 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.781 2.554 0.586 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.192 4.239 -0.337 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.823 4.043 0.347 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.397 3.948 1.406 1.00 0.00 H new ATOM 251 N ARG A 18 -9.727 2.378 1.576 1.00 0.00 N ATOM 252 CA ARG A 18 -11.155 2.724 1.334 1.00 0.00 C ATOM 253 C ARG A 18 -12.081 1.515 1.524 1.00 0.00 C ATOM 254 O ARG A 18 -13.298 1.577 1.332 1.00 0.00 O ATOM 255 CB ARG A 18 -11.307 3.342 -0.051 1.00 0.00 C ATOM 256 CG ARG A 18 -12.639 4.018 -0.324 1.00 0.00 C ATOM 257 CD ARG A 18 -12.703 4.556 -1.736 1.00 0.00 C ATOM 258 NE ARG A 18 -13.997 5.177 -2.020 1.00 0.00 N ATOM 259 CZ ARG A 18 -14.538 5.301 -3.237 1.00 0.00 C ATOM 260 NH1 ARG A 18 -13.876 4.903 -4.322 1.00 0.00 N ATOM 261 NH2 ARG A 18 -15.732 5.839 -3.367 1.00 0.00 N ATOM 0 H ARG A 18 -9.352 2.825 2.413 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.461 3.459 2.078 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.512 4.075 -0.192 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.156 2.561 -0.796 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.449 3.306 -0.167 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.788 4.832 0.385 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.908 5.287 -1.883 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.525 3.745 -2.443 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.527 5.543 -1.229 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.944 4.498 -4.231 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -14.301 5.003 -5.244 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.240 6.159 -2.542 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.150 5.936 -4.293 1.00 0.00 H new TER 275 ARG A 18