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=-0.00195 (180deg=-0.00195) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.820 -0.417 0.188 1.00 0.00 N ATOM 2 CA GLY A 1 -14.056 -1.553 -0.674 1.00 0.00 C ATOM 3 C GLY A 1 -12.847 -1.916 -1.517 1.00 0.00 C ATOM 4 O GLY A 1 -12.703 -3.058 -1.956 1.00 0.00 O ATOM 0 H2 GLY A 1 -14.679 -0.215 0.739 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.339 -2.412 -0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.898 -1.336 -1.331 1.00 0.00 H new ATOM 8 N ILE A 2 -11.974 -0.965 -1.732 1.00 0.00 N ATOM 9 CA ILE A 2 -10.816 -1.171 -2.566 1.00 0.00 C ATOM 10 C ILE A 2 -9.568 -1.076 -1.720 1.00 0.00 C ATOM 11 O ILE A 2 -9.511 -0.302 -0.748 1.00 0.00 O ATOM 12 CB ILE A 2 -10.741 -0.142 -3.774 1.00 0.00 C ATOM 13 CG1 ILE A 2 -11.876 -0.330 -4.807 1.00 0.00 C ATOM 14 CG2 ILE A 2 -9.388 -0.131 -4.482 1.00 0.00 C ATOM 15 CD1 ILE A 2 -13.254 0.090 -4.353 1.00 0.00 C ATOM 0 H ILE A 2 -12.045 -0.028 -1.335 1.00 0.00 H new ATOM 0 HA ILE A 2 -10.898 -2.165 -3.006 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.875 0.830 -3.300 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -11.622 0.234 -5.704 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -11.912 -1.382 -5.091 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.409 0.594 -5.295 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.608 0.143 -3.772 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -9.180 -1.122 -4.885 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -13.971 -0.086 -5.155 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -13.541 -0.491 -3.476 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -13.246 1.150 -4.099 1.00 0.00 H new ATOM 27 N CYS A 3 -8.614 -1.868 -2.066 1.00 0.00 N ATOM 28 CA CYS A 3 -7.342 -1.897 -1.429 1.00 0.00 C ATOM 29 C CYS A 3 -6.295 -1.750 -2.486 1.00 0.00 C ATOM 30 O CYS A 3 -6.440 -2.278 -3.585 1.00 0.00 O ATOM 31 CB CYS A 3 -7.109 -3.202 -0.707 1.00 0.00 C ATOM 32 SG CYS A 3 -8.355 -3.626 0.560 1.00 0.00 S ATOM 0 H CYS A 3 -8.701 -2.539 -2.829 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.300 -1.090 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.076 -4.005 -1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.129 -3.165 -0.231 1.00 0.00 H new ATOM 37 N ARG A 4 -5.276 -1.027 -2.175 1.00 0.00 N ATOM 38 CA ARG A 4 -4.166 -0.781 -3.081 1.00 0.00 C ATOM 39 C ARG A 4 -2.863 -0.891 -2.323 1.00 0.00 C ATOM 40 O ARG A 4 -2.690 -0.251 -1.278 1.00 0.00 O ATOM 41 CB ARG A 4 -4.267 0.618 -3.723 1.00 0.00 C ATOM 42 CG ARG A 4 -5.447 0.851 -4.685 1.00 0.00 C ATOM 43 CD ARG A 4 -5.318 0.083 -6.011 1.00 0.00 C ATOM 44 NE ARG A 4 -5.428 -1.367 -5.862 1.00 0.00 N ATOM 45 CZ ARG A 4 -5.049 -2.274 -6.765 1.00 0.00 C ATOM 46 NH1 ARG A 4 -4.427 -1.903 -7.881 1.00 0.00 N ATOM 47 NH2 ARG A 4 -5.282 -3.559 -6.536 1.00 0.00 N ATOM 0 H ARG A 4 -5.172 -0.572 -1.268 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.203 -1.526 -3.875 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.328 1.356 -2.923 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.342 0.812 -4.265 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.372 0.554 -4.191 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.527 1.917 -4.898 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.091 0.429 -6.698 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.357 0.321 -6.467 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.830 -1.716 -4.992 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.235 -0.916 -8.054 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.142 -2.605 -8.564 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.747 -3.847 -5.675 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.996 -4.259 -7.220 1.00 0.00 H new ATOM 61 N CYS A 5 -1.985 -1.722 -2.803 1.00 0.00 N ATOM 62 CA CYS A 5 -0.694 -1.895 -2.226 1.00 0.00 C ATOM 63 C CYS A 5 0.298 -0.994 -2.923 1.00 0.00 C ATOM 64 O CYS A 5 0.728 -1.260 -4.053 1.00 0.00 O ATOM 65 CB CYS A 5 -0.285 -3.357 -2.306 1.00 0.00 C ATOM 66 SG CYS A 5 -1.498 -4.504 -1.542 1.00 0.00 S ATOM 0 H CYS A 5 -2.154 -2.307 -3.621 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.716 -1.616 -1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.149 -3.630 -3.352 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.680 -3.483 -1.815 1.00 0.00 H new ATOM 71 N ILE A 6 0.596 0.100 -2.274 1.00 0.00 N ATOM 72 CA ILE A 6 1.510 1.066 -2.765 1.00 0.00 C ATOM 73 C ILE A 6 2.903 0.594 -2.411 1.00 0.00 C ATOM 74 O ILE A 6 3.135 0.123 -1.289 1.00 0.00 O ATOM 75 CB ILE A 6 1.248 2.461 -2.124 1.00 0.00 C ATOM 76 CG1 ILE A 6 -0.222 2.877 -2.328 1.00 0.00 C ATOM 77 CG2 ILE A 6 2.189 3.516 -2.721 1.00 0.00 C ATOM 78 CD1 ILE A 6 -0.599 4.186 -1.656 1.00 0.00 C ATOM 0 H ILE A 6 0.194 0.339 -1.368 1.00 0.00 H new ATOM 0 HA ILE A 6 1.393 1.172 -3.843 1.00 0.00 H new ATOM 0 HB ILE A 6 1.446 2.390 -1.054 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.419 2.961 -3.397 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.868 2.086 -1.946 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.990 4.484 -2.260 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.224 3.230 -2.532 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.023 3.585 -3.796 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.649 4.405 -1.849 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.437 4.103 -0.581 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.019 4.991 -2.055 1.00 0.00 H new ATOM 90 N CYS A 7 3.795 0.676 -3.348 1.00 0.00 N ATOM 91 CA CYS A 7 5.148 0.246 -3.160 1.00 0.00 C ATOM 92 C CYS A 7 6.129 1.293 -3.624 1.00 0.00 C ATOM 93 O CYS A 7 5.884 2.014 -4.597 1.00 0.00 O ATOM 94 CB CYS A 7 5.417 -1.055 -3.912 1.00 0.00 C ATOM 95 SG CYS A 7 4.517 -2.514 -3.291 1.00 0.00 S ATOM 0 H CYS A 7 3.603 1.048 -4.278 1.00 0.00 H new ATOM 0 HA CYS A 7 5.283 0.083 -2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.159 -0.909 -4.961 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.486 -1.264 -3.872 1.00 0.00 H new ATOM 100 N GLY A 8 7.213 1.390 -2.913 1.00 0.00 N ATOM 101 CA GLY A 8 8.299 2.231 -3.303 1.00 0.00 C ATOM 102 C GLY A 8 9.395 1.374 -3.880 1.00 0.00 C ATOM 103 O GLY A 8 9.115 0.472 -4.681 1.00 0.00 O ATOM 0 H GLY A 8 7.367 0.884 -2.041 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.965 2.962 -4.039 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.670 2.790 -2.444 1.00 0.00 H new ATOM 107 N ARG A 9 10.618 1.589 -3.454 1.00 0.00 N ATOM 108 CA ARG A 9 11.719 0.793 -3.936 1.00 0.00 C ATOM 109 C ARG A 9 11.771 -0.555 -3.210 1.00 0.00 C ATOM 110 O ARG A 9 12.142 -1.568 -3.804 1.00 0.00 O ATOM 111 CB ARG A 9 13.064 1.536 -3.815 1.00 0.00 C ATOM 112 CG ARG A 9 13.543 1.813 -2.393 1.00 0.00 C ATOM 113 CD ARG A 9 14.869 2.560 -2.385 1.00 0.00 C ATOM 114 NE ARG A 9 15.923 1.843 -3.118 1.00 0.00 N ATOM 115 CZ ARG A 9 17.114 2.371 -3.457 1.00 0.00 C ATOM 116 NH1 ARG A 9 17.469 3.579 -3.012 1.00 0.00 N ATOM 117 NH2 ARG A 9 17.956 1.675 -4.218 1.00 0.00 N ATOM 0 H ARG A 9 10.874 2.307 -2.776 1.00 0.00 H new ATOM 0 HA ARG A 9 11.548 0.608 -4.997 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.828 0.952 -4.328 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.981 2.486 -4.342 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.792 2.398 -1.863 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.652 0.871 -1.855 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.730 3.546 -2.828 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.189 2.715 -1.355 1.00 0.00 H new ATOM 0 HE ARG A 9 15.739 0.877 -3.389 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.836 4.107 -2.411 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.373 3.973 -3.273 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.698 0.743 -4.543 1.00 0.00 H new ATOM 0 HH22 ARG A 9 18.859 2.074 -4.476 1.00 0.00 H new ATOM 131 N ARG A 10 11.389 -0.565 -1.936 1.00 0.00 N ATOM 132 CA ARG A 10 11.397 -1.802 -1.157 1.00 0.00 C ATOM 133 C ARG A 10 10.323 -1.834 -0.067 1.00 0.00 C ATOM 134 O ARG A 10 10.211 -2.813 0.665 1.00 0.00 O ATOM 135 CB ARG A 10 12.779 -2.088 -0.547 1.00 0.00 C ATOM 136 CG ARG A 10 13.292 -1.020 0.409 1.00 0.00 C ATOM 137 CD ARG A 10 14.584 -1.460 1.081 1.00 0.00 C ATOM 138 NE ARG A 10 15.668 -1.735 0.126 1.00 0.00 N ATOM 139 CZ ARG A 10 16.431 -2.844 0.132 1.00 0.00 C ATOM 140 NH1 ARG A 10 16.113 -3.882 0.913 1.00 0.00 N ATOM 141 NH2 ARG A 10 17.481 -2.928 -0.682 1.00 0.00 N ATOM 0 H ARG A 10 11.073 0.259 -1.425 1.00 0.00 H new ATOM 0 HA ARG A 10 11.160 -2.592 -1.869 1.00 0.00 H new ATOM 0 HB2 ARG A 10 12.736 -3.039 -0.016 1.00 0.00 H new ATOM 0 HB3 ARG A 10 13.500 -2.207 -1.356 1.00 0.00 H new ATOM 0 HG2 ARG A 10 13.460 -0.091 -0.135 1.00 0.00 H new ATOM 0 HG3 ARG A 10 12.537 -0.813 1.167 1.00 0.00 H new ATOM 0 HD2 ARG A 10 14.908 -0.684 1.775 1.00 0.00 H new ATOM 0 HD3 ARG A 10 14.392 -2.356 1.671 1.00 0.00 H new ATOM 0 HE ARG A 10 15.855 -1.035 -0.592 1.00 0.00 H new ATOM 0 HH11 ARG A 10 15.287 -3.837 1.510 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.696 -4.719 0.912 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.705 -2.154 -1.307 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.062 -3.767 -0.680 1.00 0.00 H new ATOM 155 N ILE A 11 9.553 -0.785 0.065 1.00 0.00 N ATOM 156 CA ILE A 11 8.494 -0.775 1.063 1.00 0.00 C ATOM 157 C ILE A 11 7.171 -0.851 0.340 1.00 0.00 C ATOM 158 O ILE A 11 7.043 -0.328 -0.770 1.00 0.00 O ATOM 159 CB ILE A 11 8.498 0.519 1.945 1.00 0.00 C ATOM 160 CG1 ILE A 11 9.881 0.784 2.557 1.00 0.00 C ATOM 161 CG2 ILE A 11 7.440 0.431 3.059 1.00 0.00 C ATOM 162 CD1 ILE A 11 9.960 2.058 3.382 1.00 0.00 C ATOM 0 H ILE A 11 9.630 0.066 -0.493 1.00 0.00 H new ATOM 0 HA ILE A 11 8.655 -1.624 1.727 1.00 0.00 H new ATOM 0 HB ILE A 11 8.251 1.353 1.289 1.00 0.00 H new ATOM 0 HG12 ILE A 11 10.156 -0.062 3.187 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.617 0.837 1.755 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.464 1.342 3.657 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.452 0.315 2.614 1.00 0.00 H new ATOM 0 HG23 ILE A 11 7.654 -0.427 3.697 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.969 2.172 3.779 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.718 2.915 2.753 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.250 2.002 4.207 1.00 0.00 H new ATOM 174 N CYS A 12 6.230 -1.502 0.940 1.00 0.00 N ATOM 175 CA CYS A 12 4.889 -1.617 0.423 1.00 0.00 C ATOM 176 C CYS A 12 3.923 -1.555 1.560 1.00 0.00 C ATOM 177 O CYS A 12 4.299 -1.796 2.716 1.00 0.00 O ATOM 178 CB CYS A 12 4.654 -2.921 -0.321 1.00 0.00 C ATOM 179 SG CYS A 12 5.695 -3.192 -1.787 1.00 0.00 S ATOM 0 H CYS A 12 6.367 -1.985 1.828 1.00 0.00 H new ATOM 0 HA CYS A 12 4.746 -0.796 -0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.813 -3.747 0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.609 -2.959 -0.628 1.00 0.00 H new ATOM 184 N ARG A 13 2.705 -1.230 1.246 1.00 0.00 N ATOM 185 CA ARG A 13 1.632 -1.168 2.216 1.00 0.00 C ATOM 186 C ARG A 13 0.304 -1.119 1.486 1.00 0.00 C ATOM 187 O ARG A 13 0.169 -0.414 0.487 1.00 0.00 O ATOM 188 CB ARG A 13 1.812 0.033 3.152 1.00 0.00 C ATOM 189 CG ARG A 13 0.810 0.103 4.288 1.00 0.00 C ATOM 190 CD ARG A 13 1.295 1.049 5.361 1.00 0.00 C ATOM 191 NE ARG A 13 2.575 0.582 5.936 1.00 0.00 N ATOM 192 CZ ARG A 13 3.156 1.062 7.038 1.00 0.00 C ATOM 193 NH1 ARG A 13 2.606 2.059 7.700 1.00 0.00 N ATOM 194 NH2 ARG A 13 4.300 0.542 7.462 1.00 0.00 N ATOM 0 H ARG A 13 2.415 -0.995 0.297 1.00 0.00 H new ATOM 0 HA ARG A 13 1.652 -2.061 2.841 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.817 0.002 3.573 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.741 0.949 2.565 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.156 0.437 3.909 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.660 -0.890 4.711 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.423 2.047 4.941 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.545 1.128 6.148 1.00 0.00 H new ATOM 0 HE ARG A 13 3.056 -0.173 5.448 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.732 2.469 7.371 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.055 2.422 8.541 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.734 -0.223 6.946 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.745 0.907 8.304 1.00 0.00 H new ATOM 208 N CYS A 14 -0.643 -1.896 1.944 1.00 0.00 N ATOM 209 CA CYS A 14 -1.925 -1.995 1.323 1.00 0.00 C ATOM 210 C CYS A 14 -2.954 -1.198 2.092 1.00 0.00 C ATOM 211 O CYS A 14 -3.300 -1.529 3.231 1.00 0.00 O ATOM 212 CB CYS A 14 -2.318 -3.458 1.230 1.00 0.00 C ATOM 213 SG CYS A 14 -1.043 -4.517 0.443 1.00 0.00 S ATOM 0 H CYS A 14 -0.537 -2.484 2.771 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.877 -1.576 0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.522 -3.835 2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.246 -3.540 0.664 1.00 0.00 H new ATOM 218 N ILE A 15 -3.415 -0.141 1.481 1.00 0.00 N ATOM 219 CA ILE A 15 -4.400 0.721 2.077 1.00 0.00 C ATOM 220 C ILE A 15 -5.764 0.323 1.545 1.00 0.00 C ATOM 221 O ILE A 15 -5.932 0.147 0.336 1.00 0.00 O ATOM 222 CB ILE A 15 -4.139 2.255 1.773 1.00 0.00 C ATOM 223 CG1 ILE A 15 -2.819 2.776 2.397 1.00 0.00 C ATOM 224 CG2 ILE A 15 -5.303 3.128 2.243 1.00 0.00 C ATOM 225 CD1 ILE A 15 -1.542 2.285 1.741 1.00 0.00 C ATOM 0 H ILE A 15 -3.116 0.149 0.550 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.344 0.601 3.159 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.050 2.328 0.689 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.828 3.865 2.363 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.798 2.490 3.449 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.088 4.173 2.018 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.215 2.826 1.728 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.436 3.009 3.318 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.681 2.711 2.257 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.498 1.197 1.799 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.528 2.594 0.696 1.00 0.00 H new ATOM 237 N CYS A 16 -6.700 0.130 2.427 1.00 0.00 N ATOM 238 CA CYS A 16 -8.051 -0.187 2.052 1.00 0.00 C ATOM 239 C CYS A 16 -8.936 0.948 2.479 1.00 0.00 C ATOM 240 O CYS A 16 -9.049 1.232 3.675 1.00 0.00 O ATOM 241 CB CYS A 16 -8.518 -1.485 2.705 1.00 0.00 C ATOM 242 SG CYS A 16 -7.519 -2.950 2.276 1.00 0.00 S ATOM 0 H CYS A 16 -6.549 0.188 3.434 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.100 -0.327 0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.506 -1.357 3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.553 -1.670 2.417 1.00 0.00 H new ATOM 247 N GLY A 17 -9.548 1.602 1.533 1.00 0.00 N ATOM 248 CA GLY A 17 -10.358 2.740 1.855 1.00 0.00 C ATOM 249 C GLY A 17 -11.801 2.365 1.985 1.00 0.00 C ATOM 250 O GLY A 17 -12.313 2.156 3.095 1.00 0.00 O ATOM 0 H GLY A 17 -9.502 1.369 0.541 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.010 3.183 2.788 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -10.246 3.499 1.080 1.00 0.00 H new ATOM 254 N ARG A 18 -12.443 2.226 0.871 1.00 0.00 N ATOM 255 CA ARG A 18 -13.837 1.895 0.827 1.00 0.00 C ATOM 256 C ARG A 18 -14.103 0.806 -0.204 1.00 0.00 C ATOM 257 O ARG A 18 -14.458 1.074 -1.352 1.00 0.00 O ATOM 258 CB ARG A 18 -14.689 3.158 0.592 1.00 0.00 C ATOM 259 CG ARG A 18 -14.221 4.011 -0.582 1.00 0.00 C ATOM 260 CD ARG A 18 -15.006 5.295 -0.706 1.00 0.00 C ATOM 261 NE ARG A 18 -16.429 5.074 -0.982 1.00 0.00 N ATOM 262 CZ ARG A 18 -17.172 5.852 -1.777 1.00 0.00 C ATOM 263 NH1 ARG A 18 -16.638 6.937 -2.342 1.00 0.00 N ATOM 264 NH2 ARG A 18 -18.445 5.548 -1.998 1.00 0.00 N ATOM 0 H ARG A 18 -12.013 2.340 -0.047 1.00 0.00 H new ATOM 0 HA ARG A 18 -14.134 1.489 1.794 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -15.723 2.860 0.422 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -14.677 3.766 1.497 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.163 4.245 -0.460 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.316 3.439 -1.505 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.905 5.866 0.217 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.577 5.901 -1.504 1.00 0.00 H new ATOM 0 HE ARG A 18 -16.882 4.275 -0.539 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.661 7.174 -2.168 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -17.207 7.529 -2.948 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -18.855 4.722 -1.562 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -19.013 6.140 -2.604 1.00 0.00 H new TER 278 ARG A 18