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= -0.351 (180deg=-0.351) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0913 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.437 -0.336 2.081 1.00 0.00 N ATOM 2 CA GLY A 1 -12.998 -1.650 2.251 1.00 0.00 C ATOM 3 C GLY A 1 -12.433 -2.663 1.273 1.00 0.00 C ATOM 4 O GLY A 1 -12.843 -3.823 1.271 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.859 0.314 2.775 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.810 -1.991 3.269 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.080 -1.597 2.127 1.00 0.00 H new ATOM 8 N ASP A 2 -11.488 -2.243 0.457 1.00 0.00 N ATOM 9 CA ASP A 2 -10.884 -3.128 -0.534 1.00 0.00 C ATOM 10 C ASP A 2 -9.383 -3.007 -0.453 1.00 0.00 C ATOM 11 O ASP A 2 -8.849 -1.901 -0.311 1.00 0.00 O ATOM 12 CB ASP A 2 -11.384 -2.789 -1.949 1.00 0.00 C ATOM 13 CG ASP A 2 -10.785 -3.673 -3.034 1.00 0.00 C ATOM 14 OD1 ASP A 2 -11.046 -4.903 -3.040 1.00 0.00 O ATOM 15 OD2 ASP A 2 -10.081 -3.149 -3.922 1.00 0.00 O ATOM 0 H ASP A 2 -11.117 -1.293 0.456 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.175 -4.157 -0.322 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.470 -2.882 -1.974 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -11.149 -1.748 -2.169 1.00 0.00 H new ATOM 20 N CYS A 3 -8.699 -4.100 -0.496 1.00 0.00 N ATOM 21 CA CYS A 3 -7.271 -4.047 -0.362 1.00 0.00 C ATOM 22 C CYS A 3 -6.577 -4.029 -1.690 1.00 0.00 C ATOM 23 O CYS A 3 -6.994 -4.696 -2.633 1.00 0.00 O ATOM 24 CB CYS A 3 -6.737 -5.155 0.525 1.00 0.00 C ATOM 25 SG CYS A 3 -7.563 -5.267 2.159 1.00 0.00 S ATOM 0 H CYS A 3 -9.093 -5.033 -0.621 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.046 -3.102 0.132 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.849 -6.107 0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.669 -5.000 0.679 1.00 0.00 H new ATOM 30 N ARG A 4 -5.533 -3.259 -1.762 1.00 0.00 N ATOM 31 CA ARG A 4 -4.746 -3.156 -2.980 1.00 0.00 C ATOM 32 C ARG A 4 -3.285 -3.321 -2.609 1.00 0.00 C ATOM 33 O ARG A 4 -2.924 -3.215 -1.426 1.00 0.00 O ATOM 34 CB ARG A 4 -4.981 -1.807 -3.711 1.00 0.00 C ATOM 35 CG ARG A 4 -4.212 -0.602 -3.160 1.00 0.00 C ATOM 36 CD ARG A 4 -4.575 0.672 -3.918 1.00 0.00 C ATOM 37 NE ARG A 4 -3.571 1.743 -3.734 1.00 0.00 N ATOM 38 CZ ARG A 4 -3.839 3.026 -3.415 1.00 0.00 C ATOM 39 NH1 ARG A 4 -5.088 3.410 -3.112 1.00 0.00 N ATOM 40 NH2 ARG A 4 -2.849 3.923 -3.405 1.00 0.00 N ATOM 0 H ARG A 4 -5.195 -2.683 -0.991 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.053 -3.938 -3.674 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.715 -1.934 -4.760 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.046 -1.579 -3.678 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.437 -0.476 -2.101 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.140 -0.783 -3.239 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.670 0.445 -4.980 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.548 1.028 -3.580 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.591 1.489 -3.859 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.847 2.729 -3.121 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.278 4.383 -2.872 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.898 3.636 -3.638 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.044 4.895 -3.165 1.00 0.00 H new ATOM 54 N CYS A 5 -2.449 -3.581 -3.564 1.00 0.00 N ATOM 55 CA CYS A 5 -1.067 -3.779 -3.266 1.00 0.00 C ATOM 56 C CYS A 5 -0.205 -2.810 -4.033 1.00 0.00 C ATOM 57 O CYS A 5 -0.542 -2.401 -5.146 1.00 0.00 O ATOM 58 CB CYS A 5 -0.650 -5.225 -3.507 1.00 0.00 C ATOM 59 SG CYS A 5 -1.622 -6.446 -2.540 1.00 0.00 S ATOM 0 H CYS A 5 -2.697 -3.661 -4.550 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.919 -3.577 -2.205 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.753 -5.451 -4.568 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.405 -5.335 -3.258 1.00 0.00 H new ATOM 64 N LEU A 6 0.880 -2.433 -3.425 1.00 0.00 N ATOM 65 CA LEU A 6 1.786 -1.460 -3.974 1.00 0.00 C ATOM 66 C LEU A 6 3.172 -1.771 -3.493 1.00 0.00 C ATOM 67 O LEU A 6 3.348 -2.500 -2.520 1.00 0.00 O ATOM 68 CB LEU A 6 1.409 -0.010 -3.557 1.00 0.00 C ATOM 69 CG LEU A 6 1.489 0.353 -2.053 1.00 0.00 C ATOM 70 CD1 LEU A 6 1.384 1.856 -1.870 1.00 0.00 C ATOM 71 CD2 LEU A 6 0.378 -0.322 -1.258 1.00 0.00 C ATOM 0 H LEU A 6 1.168 -2.798 -2.517 1.00 0.00 H new ATOM 0 HA LEU A 6 1.728 -1.514 -5.061 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.059 0.675 -4.102 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.390 0.181 -3.894 1.00 0.00 H new ATOM 0 HG LEU A 6 2.451 -0.001 -1.681 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.442 2.098 -0.809 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.202 2.345 -2.399 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.433 2.206 -2.271 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.463 -0.046 -0.207 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.590 0.001 -1.640 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.465 -1.404 -1.357 1.00 0.00 H new ATOM 83 N CYS A 7 4.145 -1.245 -4.139 1.00 0.00 N ATOM 84 CA CYS A 7 5.487 -1.469 -3.717 1.00 0.00 C ATOM 85 C CYS A 7 6.125 -0.148 -3.468 1.00 0.00 C ATOM 86 O CYS A 7 5.867 0.827 -4.184 1.00 0.00 O ATOM 87 CB CYS A 7 6.285 -2.269 -4.735 1.00 0.00 C ATOM 88 SG CYS A 7 5.417 -3.752 -5.395 1.00 0.00 S ATOM 0 H CYS A 7 4.043 -0.654 -4.964 1.00 0.00 H new ATOM 0 HA CYS A 7 5.474 -2.063 -2.803 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.545 -1.616 -5.568 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.221 -2.587 -4.275 1.00 0.00 H new ATOM 93 N ARG A 8 6.935 -0.099 -2.472 1.00 0.00 N ATOM 94 CA ARG A 8 7.549 1.123 -2.056 1.00 0.00 C ATOM 95 C ARG A 8 8.774 0.751 -1.277 1.00 0.00 C ATOM 96 O ARG A 8 8.779 -0.287 -0.629 1.00 0.00 O ATOM 97 CB ARG A 8 6.572 1.907 -1.167 1.00 0.00 C ATOM 98 CG ARG A 8 6.786 3.413 -1.154 1.00 0.00 C ATOM 99 CD ARG A 8 6.608 3.975 -2.559 1.00 0.00 C ATOM 100 NE ARG A 8 6.464 5.422 -2.576 1.00 0.00 N ATOM 101 CZ ARG A 8 6.096 6.132 -3.648 1.00 0.00 C ATOM 102 NH1 ARG A 8 6.013 5.550 -4.854 1.00 0.00 N ATOM 103 NH2 ARG A 8 5.842 7.424 -3.517 1.00 0.00 N ATOM 0 H ARG A 8 7.197 -0.911 -1.913 1.00 0.00 H new ATOM 0 HA ARG A 8 7.811 1.749 -2.909 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.555 1.702 -1.501 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.653 1.534 -0.146 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.078 3.884 -0.472 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.785 3.644 -0.785 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.466 3.693 -3.169 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.729 3.522 -3.017 1.00 0.00 H new ATOM 0 HE ARG A 8 6.657 5.929 -1.712 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.231 4.559 -4.958 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.732 6.098 -5.667 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.928 7.871 -2.604 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.561 7.973 -4.329 1.00 0.00 H new ATOM 117 N ARG A 9 9.828 1.543 -1.398 1.00 0.00 N ATOM 118 CA ARG A 9 11.104 1.314 -0.697 1.00 0.00 C ATOM 119 C ARG A 9 11.752 -0.010 -1.186 1.00 0.00 C ATOM 120 O ARG A 9 12.624 -0.595 -0.541 1.00 0.00 O ATOM 121 CB ARG A 9 10.894 1.338 0.849 1.00 0.00 C ATOM 122 CG ARG A 9 12.170 1.277 1.679 1.00 0.00 C ATOM 123 CD ARG A 9 11.873 1.280 3.165 1.00 0.00 C ATOM 124 NE ARG A 9 13.106 1.240 3.954 1.00 0.00 N ATOM 125 CZ ARG A 9 13.224 0.763 5.204 1.00 0.00 C ATOM 126 NH1 ARG A 9 12.170 0.274 5.850 1.00 0.00 N ATOM 127 NH2 ARG A 9 14.400 0.797 5.810 1.00 0.00 N ATOM 0 H ARG A 9 9.832 2.374 -1.989 1.00 0.00 H new ATOM 0 HA ARG A 9 11.795 2.122 -0.934 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.352 2.247 1.112 1.00 0.00 H new ATOM 0 HB3 ARG A 9 10.259 0.497 1.126 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.729 0.377 1.421 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.805 2.128 1.433 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.303 2.173 3.422 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.250 0.421 3.415 1.00 0.00 H new ATOM 0 HE ARG A 9 13.950 1.607 3.515 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.256 0.258 5.397 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.275 -0.085 6.799 1.00 0.00 H new ATOM 0 HH21 ARG A 9 15.211 1.184 5.328 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.495 0.436 6.759 1.00 0.00 H new ATOM 141 N GLY A 10 11.321 -0.464 -2.340 1.00 0.00 N ATOM 142 CA GLY A 10 11.835 -1.689 -2.904 1.00 0.00 C ATOM 143 C GLY A 10 11.160 -2.934 -2.346 1.00 0.00 C ATOM 144 O GLY A 10 11.609 -4.047 -2.601 1.00 0.00 O ATOM 0 H GLY A 10 10.612 -0.000 -2.908 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.704 -1.666 -3.986 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.907 -1.748 -2.713 1.00 0.00 H new ATOM 148 N VAL A 11 10.101 -2.764 -1.581 1.00 0.00 N ATOM 149 CA VAL A 11 9.387 -3.899 -1.022 1.00 0.00 C ATOM 150 C VAL A 11 7.908 -3.802 -1.399 1.00 0.00 C ATOM 151 O VAL A 11 7.349 -2.701 -1.468 1.00 0.00 O ATOM 152 CB VAL A 11 9.572 -4.000 0.540 1.00 0.00 C ATOM 153 CG1 VAL A 11 9.002 -2.796 1.279 1.00 0.00 C ATOM 154 CG2 VAL A 11 8.996 -5.301 1.093 1.00 0.00 C ATOM 0 H VAL A 11 9.715 -1.854 -1.331 1.00 0.00 H new ATOM 0 HA VAL A 11 9.806 -4.813 -1.443 1.00 0.00 H new ATOM 0 HB VAL A 11 10.647 -4.003 0.718 1.00 0.00 H new ATOM 0 HG11 VAL A 11 9.158 -2.920 2.351 1.00 0.00 H new ATOM 0 HG12 VAL A 11 9.506 -1.890 0.942 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.934 -2.715 1.074 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.143 -5.334 2.173 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.930 -5.351 0.870 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.503 -6.148 0.632 1.00 0.00 H new ATOM 164 N CYS A 12 7.302 -4.917 -1.705 1.00 0.00 N ATOM 165 CA CYS A 12 5.909 -4.932 -2.050 1.00 0.00 C ATOM 166 C CYS A 12 5.059 -5.241 -0.843 1.00 0.00 C ATOM 167 O CYS A 12 5.329 -6.191 -0.090 1.00 0.00 O ATOM 168 CB CYS A 12 5.640 -5.858 -3.216 1.00 0.00 C ATOM 169 SG CYS A 12 6.507 -5.342 -4.740 1.00 0.00 S ATOM 0 H CYS A 12 7.755 -5.831 -1.722 1.00 0.00 H new ATOM 0 HA CYS A 12 5.625 -3.934 -2.384 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.950 -6.869 -2.951 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.567 -5.893 -3.407 1.00 0.00 H new ATOM 174 N ARG A 13 4.053 -4.439 -0.655 1.00 0.00 N ATOM 175 CA ARG A 13 3.217 -4.499 0.505 1.00 0.00 C ATOM 176 C ARG A 13 1.766 -4.284 0.095 1.00 0.00 C ATOM 177 O ARG A 13 1.485 -3.850 -1.027 1.00 0.00 O ATOM 178 CB ARG A 13 3.677 -3.428 1.509 1.00 0.00 C ATOM 179 CG ARG A 13 3.518 -1.985 1.035 1.00 0.00 C ATOM 180 CD ARG A 13 4.165 -1.017 2.015 1.00 0.00 C ATOM 181 NE ARG A 13 3.705 -1.243 3.389 1.00 0.00 N ATOM 182 CZ ARG A 13 4.317 -0.788 4.486 1.00 0.00 C ATOM 183 NH1 ARG A 13 5.294 0.109 4.381 1.00 0.00 N ATOM 184 NH2 ARG A 13 3.913 -1.191 5.688 1.00 0.00 N ATOM 0 H ARG A 13 3.786 -3.711 -1.317 1.00 0.00 H new ATOM 0 HA ARG A 13 3.294 -5.477 0.980 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.115 -3.554 2.434 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.726 -3.602 1.747 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.971 -1.869 0.051 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.460 -1.748 0.928 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.249 -1.127 1.972 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.936 0.007 1.719 1.00 0.00 H new ATOM 0 HE ARG A 13 2.853 -1.789 3.517 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.577 0.450 3.462 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.760 0.456 5.219 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.136 -1.847 5.772 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.380 -0.844 6.526 1.00 0.00 H new ATOM 198 N CYS A 14 0.856 -4.604 0.949 1.00 0.00 N ATOM 199 CA CYS A 14 -0.532 -4.423 0.629 1.00 0.00 C ATOM 200 C CYS A 14 -1.212 -3.542 1.663 1.00 0.00 C ATOM 201 O CYS A 14 -1.045 -3.737 2.875 1.00 0.00 O ATOM 202 CB CYS A 14 -1.242 -5.776 0.443 1.00 0.00 C ATOM 203 SG CYS A 14 -0.501 -6.827 -0.878 1.00 0.00 S ATOM 0 H CYS A 14 1.039 -4.992 1.874 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.603 -3.904 -0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.217 -6.322 1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.291 -5.596 0.206 1.00 0.00 H new ATOM 208 N ILE A 15 -1.940 -2.556 1.184 1.00 0.00 N ATOM 209 CA ILE A 15 -2.634 -1.593 2.035 1.00 0.00 C ATOM 210 C ILE A 15 -4.118 -1.661 1.723 1.00 0.00 C ATOM 211 O ILE A 15 -4.509 -1.859 0.563 1.00 0.00 O ATOM 212 CB ILE A 15 -2.097 -0.124 1.817 1.00 0.00 C ATOM 213 CG1 ILE A 15 -0.619 -0.026 2.246 1.00 0.00 C ATOM 214 CG2 ILE A 15 -2.939 0.910 2.579 1.00 0.00 C ATOM 215 CD1 ILE A 15 0.007 1.348 2.049 1.00 0.00 C ATOM 0 H ILE A 15 -2.073 -2.393 0.186 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.451 -1.848 3.079 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.179 0.101 0.754 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.541 -0.299 3.298 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.041 -0.759 1.682 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.537 1.908 2.403 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.971 0.868 2.230 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.908 0.689 3.646 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.046 1.325 2.377 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.035 1.619 0.994 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.542 2.085 2.635 1.00 0.00 H new ATOM 227 N CYS A 16 -4.930 -1.545 2.718 1.00 0.00 N ATOM 228 CA CYS A 16 -6.338 -1.624 2.523 1.00 0.00 C ATOM 229 C CYS A 16 -6.977 -0.246 2.612 1.00 0.00 C ATOM 230 O CYS A 16 -6.599 0.568 3.454 1.00 0.00 O ATOM 231 CB CYS A 16 -6.965 -2.599 3.514 1.00 0.00 C ATOM 232 SG CYS A 16 -6.295 -4.303 3.419 1.00 0.00 S ATOM 0 H CYS A 16 -4.639 -1.394 3.684 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.525 -2.006 1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.816 -2.218 4.524 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.041 -2.634 3.341 1.00 0.00 H new ATOM 237 N THR A 17 -7.896 0.051 1.710 1.00 0.00 N ATOM 238 CA THR A 17 -8.566 1.324 1.724 1.00 0.00 C ATOM 239 C THR A 17 -9.979 1.176 1.145 1.00 0.00 C ATOM 240 O THR A 17 -10.205 0.436 0.180 1.00 0.00 O ATOM 241 CB THR A 17 -7.785 2.389 0.910 1.00 0.00 C ATOM 242 OG1 THR A 17 -6.395 2.400 1.316 1.00 0.00 O ATOM 243 CG2 THR A 17 -8.365 3.784 1.137 1.00 0.00 C ATOM 0 H THR A 17 -8.190 -0.577 0.962 1.00 0.00 H new ATOM 0 HA THR A 17 -8.621 1.659 2.760 1.00 0.00 H new ATOM 0 HB THR A 17 -7.870 2.130 -0.145 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.908 3.074 0.797 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.800 4.512 0.555 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.409 3.800 0.823 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.301 4.037 2.195 1.00 0.00 H new ATOM 251 N ARG A 18 -10.912 1.826 1.801 1.00 0.00 N ATOM 252 CA ARG A 18 -12.340 1.937 1.417 1.00 0.00 C ATOM 253 C ARG A 18 -13.072 0.593 1.484 1.00 0.00 C ATOM 254 O ARG A 18 -14.192 0.431 0.993 1.00 0.00 O ATOM 255 CB ARG A 18 -12.470 2.559 0.044 1.00 0.00 C ATOM 256 CG ARG A 18 -13.781 3.292 -0.186 1.00 0.00 C ATOM 257 CD ARG A 18 -13.892 3.806 -1.608 1.00 0.00 C ATOM 258 NE ARG A 18 -15.087 4.629 -1.789 1.00 0.00 N ATOM 259 CZ ARG A 18 -15.420 5.278 -2.903 1.00 0.00 C ATOM 260 NH1 ARG A 18 -14.749 5.062 -4.031 1.00 0.00 N ATOM 261 NH2 ARG A 18 -16.451 6.122 -2.893 1.00 0.00 N ATOM 0 H ARG A 18 -10.706 2.326 2.666 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.821 2.589 2.146 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.646 3.256 -0.106 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.367 1.777 -0.708 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.615 2.622 0.025 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.858 4.127 0.510 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.006 4.390 -1.855 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.921 2.964 -2.299 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.720 4.713 -0.994 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -13.976 4.397 -4.045 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -15.008 5.561 -4.882 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.982 6.269 -2.034 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.710 6.621 -3.744 1.00 0.00 H new TER 275 ARG A 18