USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 142 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 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.602 -1.432 0.935 1.00 0.00 N ATOM 2 CA GLY A 1 -13.485 -2.715 0.273 1.00 0.00 C ATOM 3 C GLY A 1 -12.368 -2.749 -0.759 1.00 0.00 C ATOM 4 O GLY A 1 -11.779 -3.808 -1.024 1.00 0.00 O ATOM 0 H2 GLY A 1 -14.378 -1.468 1.626 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.306 -3.489 1.020 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.430 -2.954 -0.214 1.00 0.00 H new ATOM 8 N ILE A 2 -12.068 -1.604 -1.326 1.00 0.00 N ATOM 9 CA ILE A 2 -11.071 -1.495 -2.351 1.00 0.00 C ATOM 10 C ILE A 2 -9.775 -1.079 -1.713 1.00 0.00 C ATOM 11 O ILE A 2 -9.747 -0.182 -0.876 1.00 0.00 O ATOM 12 CB ILE A 2 -11.466 -0.452 -3.421 1.00 0.00 C ATOM 13 CG1 ILE A 2 -12.875 -0.748 -3.967 1.00 0.00 C ATOM 14 CG2 ILE A 2 -10.434 -0.415 -4.557 1.00 0.00 C ATOM 15 CD1 ILE A 2 -13.381 0.250 -4.981 1.00 0.00 C ATOM 0 H ILE A 2 -12.515 -0.720 -1.084 1.00 0.00 H new ATOM 0 HA ILE A 2 -10.973 -2.462 -2.845 1.00 0.00 H new ATOM 0 HB ILE A 2 -11.481 0.532 -2.952 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -12.873 -1.739 -4.422 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -13.574 -0.783 -3.131 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -10.734 0.327 -5.297 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.457 -0.149 -4.153 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -10.377 -1.396 -5.029 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -14.379 -0.039 -5.309 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -13.421 1.241 -4.528 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -12.709 0.270 -5.839 1.00 0.00 H new ATOM 27 N CYS A 3 -8.743 -1.721 -2.089 1.00 0.00 N ATOM 28 CA CYS A 3 -7.444 -1.474 -1.554 1.00 0.00 C ATOM 29 C CYS A 3 -6.470 -1.221 -2.669 1.00 0.00 C ATOM 30 O CYS A 3 -6.689 -1.659 -3.806 1.00 0.00 O ATOM 31 CB CYS A 3 -6.978 -2.662 -0.721 1.00 0.00 C ATOM 32 SG CYS A 3 -8.086 -3.109 0.663 1.00 0.00 S ATOM 0 H CYS A 3 -8.766 -2.456 -2.796 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.493 -0.594 -0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.870 -3.527 -1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.989 -2.441 -0.319 1.00 0.00 H new ATOM 37 N ARG A 4 -5.429 -0.503 -2.360 1.00 0.00 N ATOM 38 CA ARG A 4 -4.386 -0.213 -3.306 1.00 0.00 C ATOM 39 C ARG A 4 -3.040 -0.273 -2.606 1.00 0.00 C ATOM 40 O ARG A 4 -2.864 0.295 -1.513 1.00 0.00 O ATOM 41 CB ARG A 4 -4.595 1.144 -4.063 1.00 0.00 C ATOM 42 CG ARG A 4 -4.581 2.441 -3.223 1.00 0.00 C ATOM 43 CD ARG A 4 -5.785 2.583 -2.286 1.00 0.00 C ATOM 44 NE ARG A 4 -7.065 2.612 -2.999 1.00 0.00 N ATOM 45 CZ ARG A 4 -8.225 3.066 -2.495 1.00 0.00 C ATOM 46 NH1 ARG A 4 -8.272 3.579 -1.267 1.00 0.00 N ATOM 47 NH2 ARG A 4 -9.327 3.011 -3.230 1.00 0.00 N ATOM 0 H ARG A 4 -5.277 -0.098 -1.436 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.420 -0.976 -4.084 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.818 1.228 -4.823 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.550 1.093 -4.587 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.666 2.470 -2.631 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.553 3.298 -3.896 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.788 1.753 -1.579 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.679 3.498 -1.703 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.076 2.259 -3.956 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.424 3.629 -0.702 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.156 3.922 -0.891 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.292 2.625 -4.174 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.210 3.354 -2.852 1.00 0.00 H new ATOM 61 N CYS A 5 -2.134 -1.004 -3.182 1.00 0.00 N ATOM 62 CA CYS A 5 -0.835 -1.179 -2.640 1.00 0.00 C ATOM 63 C CYS A 5 0.169 -0.342 -3.387 1.00 0.00 C ATOM 64 O CYS A 5 0.388 -0.528 -4.587 1.00 0.00 O ATOM 65 CB CYS A 5 -0.456 -2.655 -2.696 1.00 0.00 C ATOM 66 SG CYS A 5 -1.587 -3.762 -1.771 1.00 0.00 S ATOM 0 H CYS A 5 -2.287 -1.502 -4.059 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.835 -0.851 -1.600 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.429 -2.972 -3.739 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.553 -2.774 -2.301 1.00 0.00 H new ATOM 71 N ILE A 6 0.741 0.601 -2.698 1.00 0.00 N ATOM 72 CA ILE A 6 1.767 1.408 -3.245 1.00 0.00 C ATOM 73 C ILE A 6 3.098 0.970 -2.677 1.00 0.00 C ATOM 74 O ILE A 6 3.156 0.469 -1.546 1.00 0.00 O ATOM 75 CB ILE A 6 1.495 2.951 -3.108 1.00 0.00 C ATOM 76 CG1 ILE A 6 1.067 3.382 -1.678 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.458 3.400 -4.124 1.00 0.00 C ATOM 78 CD1 ILE A 6 2.167 3.377 -0.642 1.00 0.00 C ATOM 0 H ILE A 6 0.499 0.826 -1.733 1.00 0.00 H new ATOM 0 HA ILE A 6 1.789 1.254 -4.324 1.00 0.00 H new ATOM 0 HB ILE A 6 2.446 3.445 -3.307 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.645 4.386 -1.731 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.270 2.719 -1.340 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.282 4.470 -4.015 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.821 3.192 -5.131 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.474 2.860 -3.956 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.763 3.693 0.320 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.576 2.371 -0.551 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.957 4.064 -0.947 1.00 0.00 H new ATOM 90 N CYS A 7 4.129 1.094 -3.438 1.00 0.00 N ATOM 91 CA CYS A 7 5.414 0.616 -3.022 1.00 0.00 C ATOM 92 C CYS A 7 6.463 1.688 -3.089 1.00 0.00 C ATOM 93 O CYS A 7 6.261 2.745 -3.704 1.00 0.00 O ATOM 94 CB CYS A 7 5.843 -0.580 -3.882 1.00 0.00 C ATOM 95 SG CYS A 7 4.767 -2.050 -3.740 1.00 0.00 S ATOM 0 H CYS A 7 4.113 1.526 -4.362 1.00 0.00 H new ATOM 0 HA CYS A 7 5.319 0.305 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.872 -0.267 -4.926 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.859 -0.863 -3.606 1.00 0.00 H new ATOM 100 N GLY A 8 7.549 1.445 -2.399 1.00 0.00 N ATOM 101 CA GLY A 8 8.705 2.261 -2.508 1.00 0.00 C ATOM 102 C GLY A 8 9.656 1.519 -3.373 1.00 0.00 C ATOM 103 O GLY A 8 9.354 1.259 -4.543 1.00 0.00 O ATOM 0 H GLY A 8 7.644 0.668 -1.745 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.458 3.230 -2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.140 2.453 -1.527 1.00 0.00 H new ATOM 107 N ARG A 9 10.758 1.123 -2.833 1.00 0.00 N ATOM 108 CA ARG A 9 11.632 0.265 -3.571 1.00 0.00 C ATOM 109 C ARG A 9 11.439 -1.186 -3.120 1.00 0.00 C ATOM 110 O ARG A 9 11.321 -2.092 -3.946 1.00 0.00 O ATOM 111 CB ARG A 9 13.105 0.702 -3.491 1.00 0.00 C ATOM 112 CG ARG A 9 14.027 -0.190 -4.311 1.00 0.00 C ATOM 113 CD ARG A 9 15.452 0.320 -4.367 1.00 0.00 C ATOM 114 NE ARG A 9 15.573 1.605 -5.068 1.00 0.00 N ATOM 115 CZ ARG A 9 16.208 1.783 -6.240 1.00 0.00 C ATOM 116 NH1 ARG A 9 16.590 0.739 -6.963 1.00 0.00 N ATOM 117 NH2 ARG A 9 16.414 3.006 -6.706 1.00 0.00 N ATOM 0 H ARG A 9 11.076 1.373 -1.897 1.00 0.00 H new ATOM 0 HA ARG A 9 11.363 0.342 -4.624 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.194 1.730 -3.842 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.427 0.691 -2.450 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.023 -1.194 -3.887 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.636 -0.271 -5.325 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.834 0.429 -3.352 1.00 0.00 H new ATOM 0 HD3 ARG A 9 16.078 -0.420 -4.865 1.00 0.00 H new ATOM 0 HE ARG A 9 15.144 2.422 -4.634 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.403 -0.207 -6.631 1.00 0.00 H new ATOM 0 HH12 ARG A 9 17.071 0.882 -7.851 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.091 3.815 -6.176 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.896 3.139 -7.595 1.00 0.00 H new ATOM 131 N ARG A 10 11.371 -1.406 -1.817 1.00 0.00 N ATOM 132 CA ARG A 10 11.202 -2.766 -1.304 1.00 0.00 C ATOM 133 C ARG A 10 9.988 -2.930 -0.407 1.00 0.00 C ATOM 134 O ARG A 10 9.397 -4.009 -0.339 1.00 0.00 O ATOM 135 CB ARG A 10 12.462 -3.282 -0.609 1.00 0.00 C ATOM 136 CG ARG A 10 13.684 -3.349 -1.508 1.00 0.00 C ATOM 137 CD ARG A 10 14.870 -3.950 -0.772 1.00 0.00 C ATOM 138 NE ARG A 10 16.058 -4.097 -1.629 1.00 0.00 N ATOM 139 CZ ARG A 10 17.098 -4.901 -1.348 1.00 0.00 C ATOM 140 NH1 ARG A 10 17.101 -5.629 -0.238 1.00 0.00 N ATOM 141 NH2 ARG A 10 18.126 -4.970 -2.176 1.00 0.00 N ATOM 0 H ARG A 10 11.428 -0.680 -1.103 1.00 0.00 H new ATOM 0 HA ARG A 10 11.024 -3.380 -2.187 1.00 0.00 H new ATOM 0 HB2 ARG A 10 12.685 -2.637 0.241 1.00 0.00 H new ATOM 0 HB3 ARG A 10 12.263 -4.277 -0.211 1.00 0.00 H new ATOM 0 HG2 ARG A 10 13.458 -3.947 -2.391 1.00 0.00 H new ATOM 0 HG3 ARG A 10 13.938 -2.348 -1.858 1.00 0.00 H new ATOM 0 HD2 ARG A 10 15.119 -3.320 0.082 1.00 0.00 H new ATOM 0 HD3 ARG A 10 14.590 -4.926 -0.377 1.00 0.00 H new ATOM 0 HE ARG A 10 16.094 -3.554 -2.492 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.312 -5.580 0.406 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.893 -6.238 -0.029 1.00 0.00 H new ATOM 0 HH21 ARG A 10 18.131 -4.412 -3.030 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.914 -5.581 -1.961 1.00 0.00 H new ATOM 155 N ILE A 11 9.610 -1.891 0.256 1.00 0.00 N ATOM 156 CA ILE A 11 8.474 -1.959 1.175 1.00 0.00 C ATOM 157 C ILE A 11 7.238 -1.409 0.478 1.00 0.00 C ATOM 158 O ILE A 11 7.325 -0.469 -0.337 1.00 0.00 O ATOM 159 CB ILE A 11 8.693 -1.182 2.547 1.00 0.00 C ATOM 160 CG1 ILE A 11 9.950 -1.641 3.328 1.00 0.00 C ATOM 161 CG2 ILE A 11 7.470 -1.294 3.467 1.00 0.00 C ATOM 162 CD1 ILE A 11 11.281 -1.183 2.769 1.00 0.00 C ATOM 0 H ILE A 11 10.056 -0.976 0.194 1.00 0.00 H new ATOM 0 HA ILE A 11 8.354 -3.010 1.438 1.00 0.00 H new ATOM 0 HB ILE A 11 8.842 -0.143 2.254 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.867 -1.283 4.354 1.00 0.00 H new ATOM 0 HG13 ILE A 11 9.951 -2.730 3.369 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.660 -0.750 4.392 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.599 -0.868 2.968 1.00 0.00 H new ATOM 0 HG23 ILE A 11 7.281 -2.343 3.695 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.089 -1.563 3.395 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.399 -1.563 1.754 1.00 0.00 H new ATOM 0 HD13 ILE A 11 11.314 -0.094 2.755 1.00 0.00 H new ATOM 174 N CYS A 12 6.118 -1.975 0.788 1.00 0.00 N ATOM 175 CA CYS A 12 4.860 -1.578 0.214 1.00 0.00 C ATOM 176 C CYS A 12 3.843 -1.357 1.302 1.00 0.00 C ATOM 177 O CYS A 12 3.959 -1.899 2.407 1.00 0.00 O ATOM 178 CB CYS A 12 4.336 -2.606 -0.779 1.00 0.00 C ATOM 179 SG CYS A 12 5.500 -3.034 -2.119 1.00 0.00 S ATOM 0 H CYS A 12 6.043 -2.740 1.458 1.00 0.00 H new ATOM 0 HA CYS A 12 5.028 -0.648 -0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.077 -3.515 -0.237 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.416 -2.226 -1.223 1.00 0.00 H new ATOM 184 N ARG A 13 2.862 -0.577 0.990 1.00 0.00 N ATOM 185 CA ARG A 13 1.814 -0.209 1.907 1.00 0.00 C ATOM 186 C ARG A 13 0.476 -0.314 1.205 1.00 0.00 C ATOM 187 O ARG A 13 0.238 0.347 0.184 1.00 0.00 O ATOM 188 CB ARG A 13 2.043 1.217 2.427 1.00 0.00 C ATOM 189 CG ARG A 13 3.254 1.363 3.342 1.00 0.00 C ATOM 190 CD ARG A 13 3.591 2.820 3.601 1.00 0.00 C ATOM 191 NE ARG A 13 4.077 3.487 2.384 1.00 0.00 N ATOM 192 CZ ARG A 13 4.131 4.817 2.192 1.00 0.00 C ATOM 193 NH1 ARG A 13 3.714 5.658 3.139 1.00 0.00 N ATOM 194 NH2 ARG A 13 4.616 5.300 1.054 1.00 0.00 N ATOM 0 H ARG A 13 2.757 -0.161 0.065 1.00 0.00 H new ATOM 0 HA ARG A 13 1.821 -0.887 2.761 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.162 1.887 1.576 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.153 1.542 2.966 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.057 0.861 4.289 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.113 0.866 2.891 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.707 3.338 3.972 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.350 2.886 4.381 1.00 0.00 H new ATOM 0 HE ARG A 13 4.400 2.891 1.622 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.350 5.294 4.020 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.759 6.665 2.983 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.946 4.663 0.329 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.658 6.308 0.905 1.00 0.00 H new ATOM 208 N CYS A 14 -0.364 -1.164 1.707 1.00 0.00 N ATOM 209 CA CYS A 14 -1.655 -1.374 1.156 1.00 0.00 C ATOM 210 C CYS A 14 -2.695 -0.631 1.958 1.00 0.00 C ATOM 211 O CYS A 14 -2.996 -0.992 3.102 1.00 0.00 O ATOM 212 CB CYS A 14 -1.958 -2.860 1.119 1.00 0.00 C ATOM 213 SG CYS A 14 -0.796 -3.840 0.101 1.00 0.00 S ATOM 0 H CYS A 14 -0.163 -1.739 2.525 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.678 -0.988 0.137 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.945 -3.247 2.138 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.968 -3.004 0.736 1.00 0.00 H new ATOM 218 N ILE A 15 -3.211 0.421 1.387 1.00 0.00 N ATOM 219 CA ILE A 15 -4.227 1.208 2.039 1.00 0.00 C ATOM 220 C ILE A 15 -5.584 0.862 1.456 1.00 0.00 C ATOM 221 O ILE A 15 -5.681 0.500 0.271 1.00 0.00 O ATOM 222 CB ILE A 15 -3.938 2.730 1.962 1.00 0.00 C ATOM 223 CG1 ILE A 15 -3.691 3.178 0.508 1.00 0.00 C ATOM 224 CG2 ILE A 15 -2.750 3.081 2.849 1.00 0.00 C ATOM 225 CD1 ILE A 15 -3.512 4.678 0.334 1.00 0.00 C ATOM 0 H ILE A 15 -2.943 0.758 0.462 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.223 0.960 3.100 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.815 3.266 2.325 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.802 2.672 0.131 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.529 2.851 -0.107 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.555 4.152 2.788 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.974 2.811 3.881 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.870 2.532 2.513 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.343 4.905 -0.719 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.409 5.194 0.677 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.655 5.012 0.919 1.00 0.00 H new ATOM 237 N CYS A 16 -6.605 0.938 2.258 1.00 0.00 N ATOM 238 CA CYS A 16 -7.915 0.508 1.842 1.00 0.00 C ATOM 239 C CYS A 16 -8.959 1.562 2.055 1.00 0.00 C ATOM 240 O CYS A 16 -8.901 2.332 3.014 1.00 0.00 O ATOM 241 CB CYS A 16 -8.324 -0.770 2.579 1.00 0.00 C ATOM 242 SG CYS A 16 -7.244 -2.209 2.275 1.00 0.00 S ATOM 0 H CYS A 16 -6.559 1.296 3.212 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.852 0.312 0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.340 -0.566 3.650 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.342 -1.030 2.289 1.00 0.00 H new ATOM 247 N GLY A 17 -9.900 1.597 1.145 1.00 0.00 N ATOM 248 CA GLY A 17 -11.035 2.440 1.258 1.00 0.00 C ATOM 249 C GLY A 17 -12.190 1.597 1.667 1.00 0.00 C ATOM 250 O GLY A 17 -12.087 0.839 2.631 1.00 0.00 O ATOM 0 H GLY A 17 -9.887 1.028 0.298 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.856 3.225 1.993 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -11.240 2.934 0.308 1.00 0.00 H new ATOM 254 N ARG A 18 -13.265 1.661 0.953 1.00 0.00 N ATOM 255 CA ARG A 18 -14.381 0.806 1.262 1.00 0.00 C ATOM 256 C ARG A 18 -14.334 -0.454 0.431 1.00 0.00 C ATOM 257 O ARG A 18 -14.849 -0.506 -0.684 1.00 0.00 O ATOM 258 CB ARG A 18 -15.719 1.535 1.148 1.00 0.00 C ATOM 259 CG ARG A 18 -15.895 2.635 2.183 1.00 0.00 C ATOM 260 CD ARG A 18 -15.839 2.073 3.594 1.00 0.00 C ATOM 261 NE ARG A 18 -15.968 3.103 4.617 1.00 0.00 N ATOM 262 CZ ARG A 18 -16.094 2.871 5.928 1.00 0.00 C ATOM 263 NH1 ARG A 18 -16.114 1.619 6.401 1.00 0.00 N ATOM 264 NH2 ARG A 18 -16.210 3.888 6.765 1.00 0.00 N ATOM 0 H ARG A 18 -13.402 2.286 0.159 1.00 0.00 H new ATOM 0 HA ARG A 18 -14.295 0.511 2.308 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -15.806 1.967 0.151 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -16.528 0.813 1.254 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -15.115 3.386 2.056 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -16.850 3.137 2.026 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -16.636 1.340 3.720 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.895 1.545 3.733 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.962 4.075 4.309 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -16.033 0.830 5.760 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.211 1.454 7.403 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.203 4.844 6.410 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.306 3.716 7.766 1.00 0.00 H new TER 278 ARG A 18