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= -0.485 (180deg=-0.485) USER MOD Single : A 17 THR OG1 : rot 180:sc=-0.00126 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.522 -0.928 1.826 1.00 0.00 N ATOM 2 CA GLY A 1 -12.808 -2.323 1.685 1.00 0.00 C ATOM 3 C GLY A 1 -11.979 -2.984 0.600 1.00 0.00 C ATOM 4 O GLY A 1 -11.970 -4.215 0.482 1.00 0.00 O ATOM 0 H2 GLY A 1 -13.115 -0.526 2.580 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.623 -2.825 2.635 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.866 -2.452 1.457 1.00 0.00 H new ATOM 8 N ASP A 2 -11.270 -2.188 -0.164 1.00 0.00 N ATOM 9 CA ASP A 2 -10.467 -2.690 -1.266 1.00 0.00 C ATOM 10 C ASP A 2 -9.035 -2.815 -0.834 1.00 0.00 C ATOM 11 O ASP A 2 -8.434 -1.840 -0.365 1.00 0.00 O ATOM 12 CB ASP A 2 -10.559 -1.745 -2.482 1.00 0.00 C ATOM 13 CG ASP A 2 -9.768 -2.234 -3.688 1.00 0.00 C ATOM 14 OD1 ASP A 2 -10.189 -3.221 -4.317 1.00 0.00 O ATOM 15 OD2 ASP A 2 -8.732 -1.631 -4.039 1.00 0.00 O ATOM 0 H ASP A 2 -11.230 -1.176 -0.044 1.00 0.00 H new ATOM 0 HA ASP A 2 -10.849 -3.669 -1.555 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.605 -1.630 -2.765 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.196 -0.758 -2.194 1.00 0.00 H new ATOM 20 N CYS A 3 -8.497 -3.995 -0.923 1.00 0.00 N ATOM 21 CA CYS A 3 -7.120 -4.178 -0.592 1.00 0.00 C ATOM 22 C CYS A 3 -6.282 -4.033 -1.803 1.00 0.00 C ATOM 23 O CYS A 3 -6.549 -4.619 -2.857 1.00 0.00 O ATOM 24 CB CYS A 3 -6.844 -5.459 0.132 1.00 0.00 C ATOM 25 SG CYS A 3 -7.729 -5.604 1.727 1.00 0.00 S ATOM 0 H CYS A 3 -8.988 -4.838 -1.220 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.853 -3.392 0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.125 -6.296 -0.507 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.772 -5.541 0.312 1.00 0.00 H new ATOM 30 N ARG A 4 -5.289 -3.262 -1.659 1.00 0.00 N ATOM 31 CA ARG A 4 -4.447 -2.868 -2.756 1.00 0.00 C ATOM 32 C ARG A 4 -3.003 -2.941 -2.335 1.00 0.00 C ATOM 33 O ARG A 4 -2.654 -2.562 -1.212 1.00 0.00 O ATOM 34 CB ARG A 4 -4.828 -1.444 -3.135 1.00 0.00 C ATOM 35 CG ARG A 4 -4.268 -0.920 -4.445 1.00 0.00 C ATOM 36 CD ARG A 4 -4.912 0.418 -4.755 1.00 0.00 C ATOM 37 NE ARG A 4 -6.382 0.304 -4.703 1.00 0.00 N ATOM 38 CZ ARG A 4 -7.247 1.308 -4.553 1.00 0.00 C ATOM 39 NH1 ARG A 4 -6.831 2.571 -4.550 1.00 0.00 N ATOM 40 NH2 ARG A 4 -8.531 1.027 -4.403 1.00 0.00 N ATOM 0 H ARG A 4 -5.012 -2.864 -0.761 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.580 -3.530 -3.612 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.915 -1.382 -3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.503 -0.779 -2.335 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.186 -0.810 -4.375 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.465 -1.629 -5.249 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.573 1.167 -4.039 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.602 0.758 -5.743 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.775 -0.633 -4.790 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.839 2.782 -4.663 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.503 3.329 -4.434 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.844 0.056 -4.403 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.208 1.781 -4.287 1.00 0.00 H new ATOM 54 N CYS A 5 -2.169 -3.446 -3.182 1.00 0.00 N ATOM 55 CA CYS A 5 -0.791 -3.535 -2.830 1.00 0.00 C ATOM 56 C CYS A 5 0.009 -2.474 -3.526 1.00 0.00 C ATOM 57 O CYS A 5 -0.185 -2.198 -4.706 1.00 0.00 O ATOM 58 CB CYS A 5 -0.236 -4.926 -3.062 1.00 0.00 C ATOM 59 SG CYS A 5 -1.264 -6.266 -2.325 1.00 0.00 S ATOM 0 H CYS A 5 -2.411 -3.798 -4.108 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.707 -3.351 -1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.146 -5.097 -4.135 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.770 -4.981 -2.645 1.00 0.00 H new ATOM 64 N LEU A 6 0.871 -1.870 -2.775 1.00 0.00 N ATOM 65 CA LEU A 6 1.715 -0.785 -3.238 1.00 0.00 C ATOM 66 C LEU A 6 3.138 -1.113 -2.869 1.00 0.00 C ATOM 67 O LEU A 6 3.375 -1.829 -1.890 1.00 0.00 O ATOM 68 CB LEU A 6 1.300 0.544 -2.577 1.00 0.00 C ATOM 69 CG LEU A 6 -0.128 1.044 -2.860 1.00 0.00 C ATOM 70 CD1 LEU A 6 -0.412 2.309 -2.068 1.00 0.00 C ATOM 71 CD2 LEU A 6 -0.324 1.305 -4.348 1.00 0.00 C ATOM 0 H LEU A 6 1.022 -2.114 -1.796 1.00 0.00 H new ATOM 0 HA LEU A 6 1.613 -0.673 -4.317 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.415 0.437 -1.498 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.000 1.316 -2.897 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.828 0.268 -2.550 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.425 2.650 -2.279 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.313 2.101 -1.003 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.299 3.084 -2.354 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.340 1.658 -4.525 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.386 2.062 -4.681 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.158 0.382 -4.904 1.00 0.00 H new ATOM 83 N CYS A 7 4.085 -0.617 -3.610 1.00 0.00 N ATOM 84 CA CYS A 7 5.452 -0.952 -3.324 1.00 0.00 C ATOM 85 C CYS A 7 6.284 0.292 -3.105 1.00 0.00 C ATOM 86 O CYS A 7 5.953 1.371 -3.601 1.00 0.00 O ATOM 87 CB CYS A 7 6.055 -1.796 -4.444 1.00 0.00 C ATOM 88 SG CYS A 7 5.010 -3.200 -4.998 1.00 0.00 S ATOM 0 H CYS A 7 3.943 0.009 -4.403 1.00 0.00 H new ATOM 0 HA CYS A 7 5.460 -1.538 -2.405 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.255 -1.150 -5.299 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.016 -2.187 -4.109 1.00 0.00 H new ATOM 93 N ARG A 8 7.340 0.133 -2.350 1.00 0.00 N ATOM 94 CA ARG A 8 8.269 1.184 -2.045 1.00 0.00 C ATOM 95 C ARG A 8 9.571 0.549 -1.635 1.00 0.00 C ATOM 96 O ARG A 8 9.554 -0.446 -0.909 1.00 0.00 O ATOM 97 CB ARG A 8 7.717 2.094 -0.940 1.00 0.00 C ATOM 98 CG ARG A 8 8.650 3.219 -0.532 1.00 0.00 C ATOM 99 CD ARG A 8 7.925 4.252 0.294 1.00 0.00 C ATOM 100 NE ARG A 8 6.885 4.922 -0.502 1.00 0.00 N ATOM 101 CZ ARG A 8 5.928 5.712 -0.010 1.00 0.00 C ATOM 102 NH1 ARG A 8 5.825 5.898 1.303 1.00 0.00 N ATOM 103 NH2 ARG A 8 5.080 6.318 -0.839 1.00 0.00 N ATOM 0 H ARG A 8 7.582 -0.759 -1.919 1.00 0.00 H new ATOM 0 HA ARG A 8 8.429 1.813 -2.921 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.774 2.524 -1.277 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.494 1.486 -0.063 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.486 2.814 0.038 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.069 3.689 -1.422 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.473 3.776 1.164 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.635 4.990 0.667 1.00 0.00 H new ATOM 0 HE ARG A 8 6.896 4.771 -1.511 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.478 5.437 1.936 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.093 6.502 1.677 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.163 6.178 -1.846 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.347 6.922 -0.467 1.00 0.00 H new ATOM 117 N ARG A 9 10.684 1.061 -2.174 1.00 0.00 N ATOM 118 CA ARG A 9 12.041 0.552 -1.882 1.00 0.00 C ATOM 119 C ARG A 9 12.197 -0.880 -2.440 1.00 0.00 C ATOM 120 O ARG A 9 13.103 -1.636 -2.064 1.00 0.00 O ATOM 121 CB ARG A 9 12.322 0.620 -0.347 1.00 0.00 C ATOM 122 CG ARG A 9 13.769 0.379 0.125 1.00 0.00 C ATOM 123 CD ARG A 9 14.746 1.422 -0.422 1.00 0.00 C ATOM 124 NE ARG A 9 15.080 1.206 -1.842 1.00 0.00 N ATOM 125 CZ ARG A 9 15.049 2.144 -2.802 1.00 0.00 C ATOM 126 NH1 ARG A 9 14.493 3.325 -2.577 1.00 0.00 N ATOM 127 NH2 ARG A 9 15.519 1.867 -4.001 1.00 0.00 N ATOM 0 H ARG A 9 10.675 1.843 -2.828 1.00 0.00 H new ATOM 0 HA ARG A 9 12.783 1.180 -2.376 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.012 1.603 0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.682 -0.113 0.144 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.799 0.394 1.214 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.089 -0.614 -0.189 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.314 2.415 -0.303 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.662 1.400 0.169 1.00 0.00 H new ATOM 0 HE ARG A 9 15.358 0.264 -2.118 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.082 3.530 -1.666 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.476 4.029 -3.315 1.00 0.00 H new ATOM 0 HH21 ARG A 9 15.904 0.943 -4.197 1.00 0.00 H new ATOM 0 HH22 ARG A 9 15.498 2.576 -4.734 1.00 0.00 H new ATOM 141 N GLY A 10 11.314 -1.231 -3.365 1.00 0.00 N ATOM 142 CA GLY A 10 11.307 -2.558 -3.946 1.00 0.00 C ATOM 143 C GLY A 10 10.544 -3.557 -3.088 1.00 0.00 C ATOM 144 O GLY A 10 10.476 -4.747 -3.415 1.00 0.00 O ATOM 0 H GLY A 10 10.592 -0.609 -3.728 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.858 -2.516 -4.938 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.333 -2.902 -4.075 1.00 0.00 H new ATOM 148 N VAL A 11 9.976 -3.076 -1.997 1.00 0.00 N ATOM 149 CA VAL A 11 9.233 -3.911 -1.074 1.00 0.00 C ATOM 150 C VAL A 11 7.756 -3.612 -1.266 1.00 0.00 C ATOM 151 O VAL A 11 7.368 -2.442 -1.347 1.00 0.00 O ATOM 152 CB VAL A 11 9.637 -3.621 0.408 1.00 0.00 C ATOM 153 CG1 VAL A 11 8.903 -4.540 1.380 1.00 0.00 C ATOM 154 CG2 VAL A 11 11.146 -3.740 0.594 1.00 0.00 C ATOM 0 H VAL A 11 10.018 -2.093 -1.727 1.00 0.00 H new ATOM 0 HA VAL A 11 9.453 -4.959 -1.276 1.00 0.00 H new ATOM 0 HB VAL A 11 9.341 -2.596 0.632 1.00 0.00 H new ATOM 0 HG11 VAL A 11 9.209 -4.309 2.400 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.828 -4.390 1.281 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.147 -5.578 1.154 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.402 -3.534 1.633 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.466 -4.749 0.335 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.650 -3.022 -0.053 1.00 0.00 H new ATOM 164 N CYS A 12 6.950 -4.626 -1.357 1.00 0.00 N ATOM 165 CA CYS A 12 5.546 -4.450 -1.603 1.00 0.00 C ATOM 166 C CYS A 12 4.726 -4.758 -0.381 1.00 0.00 C ATOM 167 O CYS A 12 4.869 -5.815 0.237 1.00 0.00 O ATOM 168 CB CYS A 12 5.099 -5.277 -2.792 1.00 0.00 C ATOM 169 SG CYS A 12 5.975 -4.856 -4.341 1.00 0.00 S ATOM 0 H CYS A 12 7.244 -5.598 -1.263 1.00 0.00 H new ATOM 0 HA CYS A 12 5.381 -3.400 -1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.256 -6.333 -2.570 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.028 -5.138 -2.940 1.00 0.00 H new ATOM 174 N ARG A 13 3.876 -3.837 -0.035 1.00 0.00 N ATOM 175 CA ARG A 13 3.018 -3.971 1.124 1.00 0.00 C ATOM 176 C ARG A 13 1.567 -3.800 0.697 1.00 0.00 C ATOM 177 O ARG A 13 1.273 -3.056 -0.248 1.00 0.00 O ATOM 178 CB ARG A 13 3.389 -2.949 2.211 1.00 0.00 C ATOM 179 CG ARG A 13 3.190 -1.485 1.814 1.00 0.00 C ATOM 180 CD ARG A 13 3.623 -0.546 2.924 1.00 0.00 C ATOM 181 NE ARG A 13 5.060 -0.640 3.191 1.00 0.00 N ATOM 182 CZ ARG A 13 5.662 -0.289 4.337 1.00 0.00 C ATOM 183 NH1 ARG A 13 4.952 0.108 5.387 1.00 0.00 N ATOM 184 NH2 ARG A 13 6.971 -0.355 4.428 1.00 0.00 N ATOM 0 H ARG A 13 3.751 -2.963 -0.546 1.00 0.00 H new ATOM 0 HA ARG A 13 3.155 -4.965 1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.792 -3.153 3.100 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.433 -3.097 2.487 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.761 -1.271 0.911 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.141 -1.310 1.576 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.371 0.479 2.651 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.069 -0.779 3.833 1.00 0.00 H new ATOM 0 HE ARG A 13 5.652 -1.002 2.444 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.935 0.149 5.329 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.424 0.372 6.252 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.522 -0.672 3.630 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.436 -0.090 5.296 1.00 0.00 H new ATOM 198 N CYS A 14 0.677 -4.487 1.346 1.00 0.00 N ATOM 199 CA CYS A 14 -0.708 -4.388 0.985 1.00 0.00 C ATOM 200 C CYS A 14 -1.492 -3.589 2.004 1.00 0.00 C ATOM 201 O CYS A 14 -1.454 -3.863 3.209 1.00 0.00 O ATOM 202 CB CYS A 14 -1.313 -5.764 0.716 1.00 0.00 C ATOM 203 SG CYS A 14 -0.386 -6.729 -0.550 1.00 0.00 S ATOM 0 H CYS A 14 0.880 -5.117 2.122 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.772 -3.835 0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.340 -6.330 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.345 -5.642 0.387 1.00 0.00 H new ATOM 208 N ILE A 15 -2.166 -2.582 1.515 1.00 0.00 N ATOM 209 CA ILE A 15 -2.941 -1.671 2.329 1.00 0.00 C ATOM 210 C ILE A 15 -4.393 -1.770 1.877 1.00 0.00 C ATOM 211 O ILE A 15 -4.657 -2.001 0.705 1.00 0.00 O ATOM 212 CB ILE A 15 -2.421 -0.204 2.149 1.00 0.00 C ATOM 213 CG1 ILE A 15 -0.914 -0.129 2.472 1.00 0.00 C ATOM 214 CG2 ILE A 15 -3.202 0.771 3.035 1.00 0.00 C ATOM 215 CD1 ILE A 15 -0.286 1.233 2.243 1.00 0.00 C ATOM 0 H ILE A 15 -2.195 -2.364 0.519 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.849 -1.933 3.383 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.576 0.085 1.110 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.765 -0.413 3.514 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.388 -0.864 1.863 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.820 1.781 2.889 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.258 0.741 2.767 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.085 0.486 4.081 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.774 1.192 2.496 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.399 1.514 1.196 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.781 1.972 2.873 1.00 0.00 H new ATOM 227 N CYS A 16 -5.319 -1.644 2.775 1.00 0.00 N ATOM 228 CA CYS A 16 -6.705 -1.745 2.408 1.00 0.00 C ATOM 229 C CYS A 16 -7.398 -0.436 2.678 1.00 0.00 C ATOM 230 O CYS A 16 -7.140 0.211 3.698 1.00 0.00 O ATOM 231 CB CYS A 16 -7.401 -2.893 3.156 1.00 0.00 C ATOM 232 SG CYS A 16 -6.571 -4.527 3.009 1.00 0.00 S ATOM 0 H CYS A 16 -5.146 -1.472 3.765 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.764 -1.968 1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.470 -2.630 4.212 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.421 -2.985 2.783 1.00 0.00 H new ATOM 237 N THR A 17 -8.217 -0.006 1.757 1.00 0.00 N ATOM 238 CA THR A 17 -8.972 1.200 1.926 1.00 0.00 C ATOM 239 C THR A 17 -10.321 1.019 1.271 1.00 0.00 C ATOM 240 O THR A 17 -10.412 0.467 0.177 1.00 0.00 O ATOM 241 CB THR A 17 -8.284 2.390 1.254 1.00 0.00 C ATOM 242 OG1 THR A 17 -6.887 2.407 1.589 1.00 0.00 O ATOM 243 CG2 THR A 17 -8.914 3.693 1.716 1.00 0.00 C ATOM 0 H THR A 17 -8.378 -0.483 0.870 1.00 0.00 H new ATOM 0 HA THR A 17 -9.062 1.398 2.994 1.00 0.00 H new ATOM 0 HB THR A 17 -8.403 2.289 0.175 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.455 3.171 1.153 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.415 4.531 1.230 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.972 3.699 1.453 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.808 3.785 2.797 1.00 0.00 H new ATOM 251 N ARG A 18 -11.358 1.434 1.977 1.00 0.00 N ATOM 252 CA ARG A 18 -12.760 1.413 1.507 1.00 0.00 C ATOM 253 C ARG A 18 -13.207 -0.020 1.223 1.00 0.00 C ATOM 254 O ARG A 18 -14.121 -0.270 0.437 1.00 0.00 O ATOM 255 CB ARG A 18 -12.876 2.247 0.250 1.00 0.00 C ATOM 256 CG ARG A 18 -14.242 2.868 -0.005 1.00 0.00 C ATOM 257 CD ARG A 18 -14.529 3.978 0.992 1.00 0.00 C ATOM 258 NE ARG A 18 -13.466 5.000 0.969 1.00 0.00 N ATOM 259 CZ ARG A 18 -13.307 5.986 1.864 1.00 0.00 C ATOM 260 NH1 ARG A 18 -14.206 6.180 2.825 1.00 0.00 N ATOM 261 NH2 ARG A 18 -12.252 6.786 1.776 1.00 0.00 N ATOM 0 H ARG A 18 -11.261 1.808 2.921 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.403 1.827 2.284 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.137 3.047 0.297 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.616 1.622 -0.604 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.281 3.266 -1.019 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -15.013 2.101 0.067 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.488 4.441 0.759 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.613 3.558 1.994 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.792 4.953 0.205 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.026 5.576 2.886 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -14.076 6.933 3.501 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.569 6.649 1.031 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.124 7.538 2.453 1.00 0.00 H new TER 275 ARG A 18