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= -0.105 (180deg=-0.105) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0942 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.570 0.517 1.772 1.00 0.00 N ATOM 2 CA GLY A 1 -12.112 -0.751 1.317 1.00 0.00 C ATOM 3 C GLY A 1 -11.285 -1.395 0.217 1.00 0.00 C ATOM 4 O GLY A 1 -11.531 -2.541 -0.162 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.178 0.905 2.521 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.176 -1.436 2.163 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.128 -0.595 0.955 1.00 0.00 H new ATOM 8 N PHE A 2 -10.292 -0.687 -0.274 1.00 0.00 N ATOM 9 CA PHE A 2 -9.494 -1.169 -1.377 1.00 0.00 C ATOM 10 C PHE A 2 -8.061 -1.418 -0.937 1.00 0.00 C ATOM 11 O PHE A 2 -7.437 -0.575 -0.278 1.00 0.00 O ATOM 12 CB PHE A 2 -9.551 -0.169 -2.535 1.00 0.00 C ATOM 13 CG PHE A 2 -8.765 -0.556 -3.760 1.00 0.00 C ATOM 14 CD1 PHE A 2 -9.256 -1.502 -4.647 1.00 0.00 C ATOM 15 CD2 PHE A 2 -7.536 0.034 -4.026 1.00 0.00 C ATOM 16 CE1 PHE A 2 -8.538 -1.852 -5.773 1.00 0.00 C ATOM 17 CE2 PHE A 2 -6.816 -0.311 -5.149 1.00 0.00 C ATOM 18 CZ PHE A 2 -7.316 -1.255 -6.025 1.00 0.00 C ATOM 0 H PHE A 2 -10.017 0.231 0.077 1.00 0.00 H new ATOM 0 HA PHE A 2 -9.902 -2.120 -1.720 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -10.593 -0.029 -2.822 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -9.186 0.795 -2.179 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.210 -1.970 -4.455 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -7.140 0.772 -3.344 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -8.930 -2.591 -6.456 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -5.862 0.156 -5.344 1.00 0.00 H new ATOM 0 HZ PHE A 2 -6.753 -1.527 -6.906 1.00 0.00 H new ATOM 28 N CYS A 3 -7.552 -2.555 -1.291 1.00 0.00 N ATOM 29 CA CYS A 3 -6.203 -2.915 -0.956 1.00 0.00 C ATOM 30 C CYS A 3 -5.282 -2.678 -2.117 1.00 0.00 C ATOM 31 O CYS A 3 -5.615 -2.974 -3.260 1.00 0.00 O ATOM 32 CB CYS A 3 -6.106 -4.352 -0.459 1.00 0.00 C ATOM 33 SG CYS A 3 -7.029 -4.674 1.093 1.00 0.00 S ATOM 0 H CYS A 3 -8.058 -3.264 -1.822 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.887 -2.271 -0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.479 -5.019 -1.236 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.056 -4.601 -0.303 1.00 0.00 H new ATOM 38 N ARG A 4 -4.151 -2.114 -1.826 1.00 0.00 N ATOM 39 CA ARG A 4 -3.164 -1.816 -2.820 1.00 0.00 C ATOM 40 C ARG A 4 -1.810 -2.208 -2.267 1.00 0.00 C ATOM 41 O ARG A 4 -1.544 -2.026 -1.072 1.00 0.00 O ATOM 42 CB ARG A 4 -3.191 -0.308 -3.167 1.00 0.00 C ATOM 43 CG ARG A 4 -2.746 0.614 -2.028 1.00 0.00 C ATOM 44 CD ARG A 4 -2.914 2.076 -2.379 1.00 0.00 C ATOM 45 NE ARG A 4 -4.328 2.462 -2.458 1.00 0.00 N ATOM 46 CZ ARG A 4 -4.769 3.679 -2.809 1.00 0.00 C ATOM 47 NH1 ARG A 4 -3.915 4.603 -3.246 1.00 0.00 N ATOM 48 NH2 ARG A 4 -6.064 3.957 -2.751 1.00 0.00 N ATOM 0 H ARG A 4 -3.883 -1.844 -0.880 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.369 -2.372 -3.735 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.548 -0.135 -4.030 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.203 -0.035 -3.464 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.325 0.388 -1.132 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.701 0.417 -1.790 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.412 2.689 -1.630 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.429 2.278 -3.334 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.025 1.754 -2.229 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.921 4.387 -3.315 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.255 5.527 -3.512 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.725 3.245 -2.439 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.399 4.883 -3.018 1.00 0.00 H new ATOM 62 N CYS A 5 -0.990 -2.787 -3.058 1.00 0.00 N ATOM 63 CA CYS A 5 0.303 -3.100 -2.590 1.00 0.00 C ATOM 64 C CYS A 5 1.275 -2.100 -3.110 1.00 0.00 C ATOM 65 O CYS A 5 1.267 -1.760 -4.296 1.00 0.00 O ATOM 66 CB CYS A 5 0.715 -4.513 -2.899 1.00 0.00 C ATOM 67 SG CYS A 5 -0.458 -5.795 -2.291 1.00 0.00 S ATOM 0 H CYS A 5 -1.188 -3.052 -4.023 1.00 0.00 H new ATOM 0 HA CYS A 5 0.291 -3.044 -1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.824 -4.619 -3.978 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.696 -4.697 -2.460 1.00 0.00 H new ATOM 72 N LEU A 6 2.079 -1.622 -2.239 1.00 0.00 N ATOM 73 CA LEU A 6 3.001 -0.573 -2.549 1.00 0.00 C ATOM 74 C LEU A 6 4.388 -1.004 -2.230 1.00 0.00 C ATOM 75 O LEU A 6 4.628 -1.682 -1.221 1.00 0.00 O ATOM 76 CB LEU A 6 2.663 0.708 -1.769 1.00 0.00 C ATOM 77 CG LEU A 6 1.301 1.349 -2.058 1.00 0.00 C ATOM 78 CD1 LEU A 6 1.098 2.580 -1.197 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.182 1.715 -3.529 1.00 0.00 C ATOM 0 H LEU A 6 2.124 -1.946 -1.273 1.00 0.00 H new ATOM 0 HA LEU A 6 2.923 -0.357 -3.615 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.714 0.482 -0.704 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.438 1.447 -1.975 1.00 0.00 H new ATOM 0 HG LEU A 6 0.526 0.622 -1.816 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.126 3.021 -1.416 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.140 2.299 -0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.882 3.306 -1.410 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.208 2.169 -3.713 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.968 2.423 -3.793 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.285 0.816 -4.137 1.00 0.00 H new ATOM 91 N CYS A 7 5.286 -0.650 -3.071 1.00 0.00 N ATOM 92 CA CYS A 7 6.651 -0.947 -2.872 1.00 0.00 C ATOM 93 C CYS A 7 7.428 0.335 -2.873 1.00 0.00 C ATOM 94 O CYS A 7 7.475 1.041 -3.884 1.00 0.00 O ATOM 95 CB CYS A 7 7.174 -1.894 -3.947 1.00 0.00 C ATOM 96 SG CYS A 7 6.316 -3.501 -4.038 1.00 0.00 S ATOM 0 H CYS A 7 5.089 -0.137 -3.931 1.00 0.00 H new ATOM 0 HA CYS A 7 6.771 -1.451 -1.913 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.094 -1.400 -4.916 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.234 -2.074 -3.768 1.00 0.00 H new ATOM 101 N ARG A 8 8.002 0.661 -1.761 1.00 0.00 N ATOM 102 CA ARG A 8 8.780 1.852 -1.664 1.00 0.00 C ATOM 103 C ARG A 8 10.243 1.482 -1.728 1.00 0.00 C ATOM 104 O ARG A 8 10.803 0.916 -0.779 1.00 0.00 O ATOM 105 CB ARG A 8 8.421 2.669 -0.412 1.00 0.00 C ATOM 106 CG ARG A 8 9.159 4.001 -0.321 1.00 0.00 C ATOM 107 CD ARG A 8 8.564 4.923 0.741 1.00 0.00 C ATOM 108 NE ARG A 8 8.586 4.351 2.095 1.00 0.00 N ATOM 109 CZ ARG A 8 8.207 5.008 3.207 1.00 0.00 C ATOM 110 NH1 ARG A 8 7.801 6.269 3.140 1.00 0.00 N ATOM 111 NH2 ARG A 8 8.248 4.397 4.380 1.00 0.00 N ATOM 0 H ARG A 8 7.946 0.115 -0.901 1.00 0.00 H new ATOM 0 HA ARG A 8 8.554 2.508 -2.505 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.347 2.857 -0.406 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.646 2.077 0.475 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.209 3.817 -0.092 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.126 4.499 -1.290 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.115 5.864 0.744 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.534 5.158 0.471 1.00 0.00 H new ATOM 0 HE ARG A 8 8.911 3.390 2.199 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.774 6.749 2.240 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.516 6.759 3.988 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.566 3.430 4.440 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.961 4.893 5.224 1.00 0.00 H new ATOM 125 N ARG A 9 10.797 1.698 -2.912 1.00 0.00 N ATOM 126 CA ARG A 9 12.193 1.438 -3.258 1.00 0.00 C ATOM 127 C ARG A 9 12.626 0.022 -2.831 1.00 0.00 C ATOM 128 O ARG A 9 13.618 -0.175 -2.118 1.00 0.00 O ATOM 129 CB ARG A 9 13.114 2.535 -2.695 1.00 0.00 C ATOM 130 CG ARG A 9 14.511 2.543 -3.307 1.00 0.00 C ATOM 131 CD ARG A 9 15.359 3.672 -2.749 1.00 0.00 C ATOM 132 NE ARG A 9 15.622 3.508 -1.315 1.00 0.00 N ATOM 133 CZ ARG A 9 15.721 4.499 -0.429 1.00 0.00 C ATOM 134 NH1 ARG A 9 15.470 5.750 -0.792 1.00 0.00 N ATOM 135 NH2 ARG A 9 16.040 4.230 0.829 1.00 0.00 N ATOM 0 H ARG A 9 10.264 2.076 -3.695 1.00 0.00 H new ATOM 0 HA ARG A 9 12.286 1.473 -4.343 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.649 3.507 -2.862 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.201 2.404 -1.616 1.00 0.00 H new ATOM 0 HG2 ARG A 9 15.000 1.589 -3.111 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.434 2.646 -4.389 1.00 0.00 H new ATOM 0 HD2 ARG A 9 16.305 3.715 -3.288 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.853 4.623 -2.918 1.00 0.00 H new ATOM 0 HE ARG A 9 15.739 2.556 -0.967 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.200 5.958 -1.753 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.547 6.504 -0.110 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.209 3.266 1.117 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.116 4.987 1.509 1.00 0.00 H new ATOM 149 N GLY A 10 11.843 -0.950 -3.230 1.00 0.00 N ATOM 150 CA GLY A 10 12.152 -2.320 -2.929 1.00 0.00 C ATOM 151 C GLY A 10 11.338 -2.891 -1.787 1.00 0.00 C ATOM 152 O GLY A 10 11.014 -4.080 -1.792 1.00 0.00 O ATOM 0 H GLY A 10 10.985 -0.814 -3.765 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.985 -2.925 -3.820 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.211 -2.399 -2.684 1.00 0.00 H new ATOM 156 N ASP A 11 10.981 -2.068 -0.816 1.00 0.00 N ATOM 157 CA ASP A 11 10.252 -2.579 0.345 1.00 0.00 C ATOM 158 C ASP A 11 8.759 -2.599 0.066 1.00 0.00 C ATOM 159 O ASP A 11 8.117 -1.542 -0.064 1.00 0.00 O ATOM 160 CB ASP A 11 10.562 -1.760 1.602 1.00 0.00 C ATOM 161 CG ASP A 11 9.916 -2.336 2.847 1.00 0.00 C ATOM 162 OD1 ASP A 11 10.468 -3.284 3.437 1.00 0.00 O ATOM 163 OD2 ASP A 11 8.852 -1.850 3.268 1.00 0.00 O ATOM 0 H ASP A 11 11.175 -1.067 -0.801 1.00 0.00 H new ATOM 0 HA ASP A 11 10.583 -3.601 0.529 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.642 -1.715 1.745 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.217 -0.736 1.458 1.00 0.00 H new ATOM 168 N CYS A 12 8.210 -3.782 -0.058 1.00 0.00 N ATOM 169 CA CYS A 12 6.812 -3.946 -0.399 1.00 0.00 C ATOM 170 C CYS A 12 5.959 -4.242 0.802 1.00 0.00 C ATOM 171 O CYS A 12 6.385 -4.916 1.743 1.00 0.00 O ATOM 172 CB CYS A 12 6.624 -5.037 -1.449 1.00 0.00 C ATOM 173 SG CYS A 12 7.528 -4.753 -3.003 1.00 0.00 S ATOM 0 H CYS A 12 8.715 -4.658 0.073 1.00 0.00 H new ATOM 0 HA CYS A 12 6.484 -2.992 -0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.944 -5.989 -1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.561 -5.129 -1.673 1.00 0.00 H new ATOM 178 N ARG A 13 4.784 -3.695 0.788 1.00 0.00 N ATOM 179 CA ARG A 13 3.778 -3.960 1.799 1.00 0.00 C ATOM 180 C ARG A 13 2.417 -3.670 1.214 1.00 0.00 C ATOM 181 O ARG A 13 2.291 -2.844 0.296 1.00 0.00 O ATOM 182 CB ARG A 13 4.004 -3.126 3.076 1.00 0.00 C ATOM 183 CG ARG A 13 3.878 -1.616 2.917 1.00 0.00 C ATOM 184 CD ARG A 13 4.172 -0.909 4.234 1.00 0.00 C ATOM 185 NE ARG A 13 3.293 -1.375 5.327 1.00 0.00 N ATOM 186 CZ ARG A 13 3.548 -1.233 6.642 1.00 0.00 C ATOM 187 NH1 ARG A 13 4.589 -0.527 7.053 1.00 0.00 N ATOM 188 NH2 ARG A 13 2.733 -1.775 7.535 1.00 0.00 N ATOM 0 H ARG A 13 4.480 -3.040 0.068 1.00 0.00 H new ATOM 0 HA ARG A 13 3.848 -5.007 2.092 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.289 -3.453 3.831 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.999 -3.349 3.461 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.569 -1.267 2.149 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.873 -1.364 2.580 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.213 -1.078 4.510 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.047 0.166 4.103 1.00 0.00 H new ATOM 0 HE ARG A 13 2.424 -1.841 5.065 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.206 -0.085 6.372 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.774 -0.425 8.051 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.914 -2.299 7.226 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.925 -1.668 8.531 1.00 0.00 H new ATOM 202 N CYS A 14 1.411 -4.343 1.684 1.00 0.00 N ATOM 203 CA CYS A 14 0.101 -4.096 1.179 1.00 0.00 C ATOM 204 C CYS A 14 -0.699 -3.297 2.151 1.00 0.00 C ATOM 205 O CYS A 14 -0.850 -3.659 3.321 1.00 0.00 O ATOM 206 CB CYS A 14 -0.621 -5.353 0.747 1.00 0.00 C ATOM 207 SG CYS A 14 0.298 -6.364 -0.484 1.00 0.00 S ATOM 0 H CYS A 14 1.473 -5.059 2.408 1.00 0.00 H new ATOM 0 HA CYS A 14 0.221 -3.505 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.820 -5.965 1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.587 -5.077 0.325 1.00 0.00 H new ATOM 212 N ILE A 15 -1.213 -2.230 1.660 1.00 0.00 N ATOM 213 CA ILE A 15 -1.945 -1.273 2.451 1.00 0.00 C ATOM 214 C ILE A 15 -3.380 -1.215 1.960 1.00 0.00 C ATOM 215 O ILE A 15 -3.629 -1.184 0.749 1.00 0.00 O ATOM 216 CB ILE A 15 -1.289 0.146 2.365 1.00 0.00 C ATOM 217 CG1 ILE A 15 0.154 0.100 2.906 1.00 0.00 C ATOM 218 CG2 ILE A 15 -2.117 1.191 3.120 1.00 0.00 C ATOM 219 CD1 ILE A 15 0.904 1.415 2.827 1.00 0.00 C ATOM 0 H ILE A 15 -1.142 -1.979 0.674 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.924 -1.589 3.494 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.262 0.443 1.316 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.127 -0.225 3.946 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.712 -0.654 2.351 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.634 2.165 3.040 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.116 1.245 2.688 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.191 0.907 4.170 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.909 1.286 3.230 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.968 1.735 1.787 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.375 2.171 3.407 1.00 0.00 H new ATOM 231 N CYS A 16 -4.305 -1.244 2.863 1.00 0.00 N ATOM 232 CA CYS A 16 -5.685 -1.160 2.499 1.00 0.00 C ATOM 233 C CYS A 16 -6.243 0.147 2.984 1.00 0.00 C ATOM 234 O CYS A 16 -5.911 0.613 4.081 1.00 0.00 O ATOM 235 CB CYS A 16 -6.479 -2.350 3.026 1.00 0.00 C ATOM 236 SG CYS A 16 -5.786 -3.991 2.558 1.00 0.00 S ATOM 0 H CYS A 16 -4.130 -1.326 3.865 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.771 -1.197 1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.528 -2.286 4.113 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.502 -2.282 2.656 1.00 0.00 H new ATOM 241 N THR A 17 -7.003 0.779 2.148 1.00 0.00 N ATOM 242 CA THR A 17 -7.597 2.049 2.445 1.00 0.00 C ATOM 243 C THR A 17 -8.898 2.191 1.658 1.00 0.00 C ATOM 244 O THR A 17 -8.963 1.842 0.463 1.00 0.00 O ATOM 245 CB THR A 17 -6.638 3.203 2.079 1.00 0.00 C ATOM 246 OG1 THR A 17 -5.366 3.001 2.725 1.00 0.00 O ATOM 247 CG2 THR A 17 -7.197 4.552 2.511 1.00 0.00 C ATOM 0 H THR A 17 -7.234 0.422 1.221 1.00 0.00 H new ATOM 0 HA THR A 17 -7.801 2.100 3.514 1.00 0.00 H new ATOM 0 HB THR A 17 -6.520 3.205 0.995 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.759 3.734 2.490 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.496 5.341 2.238 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.151 4.726 2.014 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.344 4.556 3.591 1.00 0.00 H new ATOM 255 N ARG A 18 -9.914 2.679 2.340 1.00 0.00 N ATOM 256 CA ARG A 18 -11.244 2.930 1.802 1.00 0.00 C ATOM 257 C ARG A 18 -11.867 1.651 1.173 1.00 0.00 C ATOM 258 O ARG A 18 -12.558 1.695 0.152 1.00 0.00 O ATOM 259 CB ARG A 18 -11.178 4.098 0.806 1.00 0.00 C ATOM 260 CG ARG A 18 -12.514 4.687 0.457 1.00 0.00 C ATOM 261 CD ARG A 18 -12.368 5.819 -0.531 1.00 0.00 C ATOM 262 NE ARG A 18 -13.643 6.492 -0.786 1.00 0.00 N ATOM 263 CZ ARG A 18 -13.816 7.824 -0.769 1.00 0.00 C ATOM 264 NH1 ARG A 18 -12.780 8.639 -0.542 1.00 0.00 N ATOM 265 NH2 ARG A 18 -15.019 8.339 -0.981 1.00 0.00 N ATOM 0 H ARG A 18 -9.836 2.923 3.327 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.909 3.210 2.619 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.546 4.882 1.224 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -10.695 3.754 -0.109 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.157 3.914 0.036 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.002 5.050 1.361 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.646 6.542 -0.150 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -11.968 5.433 -1.468 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.455 5.910 -0.990 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.851 8.250 -0.380 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.919 9.649 -0.531 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.813 7.724 -1.157 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -15.150 9.350 -0.968 1.00 0.00 H new TER 279 ARG A 18