USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=1 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= -2! (180deg=-2!) USER MOD Single : A 17 THR OG1 : rot 75:sc= 1.39 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.973 2.810 -0.534 1.00 0.00 N ATOM 2 CA GLY A 1 7.106 3.170 0.857 1.00 0.00 C ATOM 3 C GLY A 1 7.012 1.949 1.760 1.00 0.00 C ATOM 4 O GLY A 1 7.606 1.930 2.837 1.00 0.00 O ATOM 0 H2 GLY A 1 7.042 3.665 -1.122 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.063 3.668 1.015 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.327 3.883 1.125 1.00 0.00 H new ATOM 8 N PHE A 2 6.274 0.920 1.315 1.00 0.00 N ATOM 9 CA PHE A 2 6.117 -0.311 2.086 1.00 0.00 C ATOM 10 C PHE A 2 5.332 -1.339 1.272 1.00 0.00 C ATOM 11 O PHE A 2 4.573 -0.967 0.378 1.00 0.00 O ATOM 12 CB PHE A 2 5.390 -0.034 3.410 1.00 0.00 C ATOM 13 CG PHE A 2 5.696 -1.037 4.484 1.00 0.00 C ATOM 14 CD1 PHE A 2 7.006 -1.381 4.776 1.00 0.00 C ATOM 15 CD2 PHE A 2 4.674 -1.638 5.200 1.00 0.00 C ATOM 16 CE1 PHE A 2 7.291 -2.304 5.764 1.00 0.00 C ATOM 17 CE2 PHE A 2 4.952 -2.563 6.189 1.00 0.00 C ATOM 18 CZ PHE A 2 6.263 -2.896 6.470 1.00 0.00 C ATOM 0 H PHE A 2 5.778 0.922 0.424 1.00 0.00 H new ATOM 0 HA PHE A 2 7.108 -0.706 2.309 1.00 0.00 H new ATOM 0 HB2 PHE A 2 5.663 0.960 3.764 1.00 0.00 H new ATOM 0 HB3 PHE A 2 4.315 -0.024 3.230 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.814 -0.922 4.225 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.648 -1.381 4.983 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.317 -2.562 5.984 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.146 -3.024 6.741 1.00 0.00 H new ATOM 0 HZ PHE A 2 6.483 -3.619 7.241 1.00 0.00 H new ATOM 28 N CYS A 3 5.498 -2.620 1.578 1.00 0.00 N ATOM 29 CA CYS A 3 4.788 -3.672 0.863 1.00 0.00 C ATOM 30 C CYS A 3 3.914 -4.466 1.826 1.00 0.00 C ATOM 31 O CYS A 3 4.415 -5.043 2.790 1.00 0.00 O ATOM 32 CB CYS A 3 5.781 -4.603 0.163 1.00 0.00 C ATOM 33 SG CYS A 3 7.014 -3.740 -0.864 1.00 0.00 S ATOM 0 H CYS A 3 6.118 -2.955 2.316 1.00 0.00 H new ATOM 0 HA CYS A 3 4.151 -3.211 0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.301 -5.194 0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.227 -5.302 -0.464 1.00 0.00 H new ATOM 38 N ARG A 4 2.606 -4.480 1.574 1.00 0.00 N ATOM 39 CA ARG A 4 1.667 -5.200 2.431 1.00 0.00 C ATOM 40 C ARG A 4 0.312 -5.347 1.749 1.00 0.00 C ATOM 41 O ARG A 4 0.016 -4.652 0.776 1.00 0.00 O ATOM 42 CB ARG A 4 1.486 -4.486 3.781 1.00 0.00 C ATOM 43 CG ARG A 4 1.710 -2.982 3.728 1.00 0.00 C ATOM 44 CD ARG A 4 0.404 -2.222 3.566 1.00 0.00 C ATOM 45 NE ARG A 4 0.625 -0.805 3.273 1.00 0.00 N ATOM 46 CZ ARG A 4 0.580 0.164 4.190 1.00 0.00 C ATOM 47 NH1 ARG A 4 0.335 -0.131 5.464 1.00 0.00 N ATOM 48 NH2 ARG A 4 0.779 1.429 3.833 1.00 0.00 N ATOM 0 H ARG A 4 2.173 -4.001 0.784 1.00 0.00 H new ATOM 0 HA ARG A 4 2.086 -6.190 2.611 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.478 -4.679 4.149 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.177 -4.919 4.504 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.209 -2.657 4.641 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.375 -2.743 2.898 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.179 -2.671 2.762 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.185 -2.316 4.478 1.00 0.00 H new ATOM 0 HE ARG A 4 0.826 -0.542 2.308 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.181 -1.100 5.743 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.301 0.612 6.162 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.966 1.660 2.857 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.744 2.168 4.535 1.00 0.00 H new ATOM 62 N CYS A 5 -0.507 -6.243 2.280 1.00 0.00 N ATOM 63 CA CYS A 5 -1.840 -6.488 1.749 1.00 0.00 C ATOM 64 C CYS A 5 -2.825 -5.466 2.308 1.00 0.00 C ATOM 65 O CYS A 5 -3.454 -5.694 3.338 1.00 0.00 O ATOM 66 CB CYS A 5 -2.298 -7.906 2.108 1.00 0.00 C ATOM 67 SG CYS A 5 -2.986 -8.859 0.714 1.00 0.00 S ATOM 0 H CYS A 5 -0.268 -6.818 3.088 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.808 -6.390 0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.451 -8.453 2.522 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.051 -7.842 2.894 1.00 0.00 H new ATOM 72 N LEU A 6 -2.949 -4.334 1.632 1.00 0.00 N ATOM 73 CA LEU A 6 -3.853 -3.284 2.073 1.00 0.00 C ATOM 74 C LEU A 6 -5.080 -3.225 1.170 1.00 0.00 C ATOM 75 O LEU A 6 -5.269 -2.268 0.411 1.00 0.00 O ATOM 76 CB LEU A 6 -3.135 -1.932 2.092 1.00 0.00 C ATOM 77 CG LEU A 6 -3.610 -0.959 3.175 1.00 0.00 C ATOM 78 CD1 LEU A 6 -3.299 -1.506 4.561 1.00 0.00 C ATOM 79 CD2 LEU A 6 -2.967 0.406 2.982 1.00 0.00 C ATOM 0 H LEU A 6 -2.436 -4.120 0.777 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.181 -3.513 3.087 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.067 -2.107 2.226 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.261 -1.458 1.119 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.691 -0.847 3.087 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.644 -0.800 5.317 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.807 -2.461 4.698 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.223 -1.649 4.663 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.315 1.085 3.760 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.883 0.309 3.043 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.241 0.803 2.004 1.00 0.00 H new ATOM 91 N CYS A 7 -5.912 -4.250 1.255 1.00 0.00 N ATOM 92 CA CYS A 7 -7.123 -4.315 0.450 1.00 0.00 C ATOM 93 C CYS A 7 -8.168 -3.341 0.978 1.00 0.00 C ATOM 94 O CYS A 7 -8.596 -3.430 2.126 1.00 0.00 O ATOM 95 CB CYS A 7 -7.688 -5.737 0.437 1.00 0.00 C ATOM 96 SG CYS A 7 -7.064 -6.766 -0.930 1.00 0.00 S ATOM 0 H CYS A 7 -5.772 -5.049 1.873 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.867 -4.034 -0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.447 -6.222 1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.775 -5.685 0.373 1.00 0.00 H new ATOM 101 N ARG A 8 -8.574 -2.414 0.128 1.00 0.00 N ATOM 102 CA ARG A 8 -9.570 -1.426 0.496 1.00 0.00 C ATOM 103 C ARG A 8 -10.898 -1.797 -0.137 1.00 0.00 C ATOM 104 O ARG A 8 -10.907 -2.404 -1.205 1.00 0.00 O ATOM 105 CB ARG A 8 -9.104 -0.029 0.054 1.00 0.00 C ATOM 106 CG ARG A 8 -8.843 0.918 1.212 1.00 0.00 C ATOM 107 CD ARG A 8 -7.384 0.875 1.641 1.00 0.00 C ATOM 108 NE ARG A 8 -6.599 1.942 1.020 1.00 0.00 N ATOM 109 CZ ARG A 8 -5.459 1.745 0.355 1.00 0.00 C ATOM 110 NH1 ARG A 8 -4.979 0.515 0.201 1.00 0.00 N ATOM 111 NH2 ARG A 8 -4.802 2.780 -0.162 1.00 0.00 N ATOM 0 H ARG A 8 -8.226 -2.326 -0.827 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.699 -1.407 1.578 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.193 -0.129 -0.536 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.860 0.408 -0.599 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.109 1.934 0.921 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.480 0.650 2.055 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.322 0.964 2.726 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.956 -0.092 1.375 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.945 2.898 1.101 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.482 -0.282 0.592 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.107 0.368 -0.308 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.170 3.725 -0.050 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.931 2.629 -0.670 1.00 0.00 H new ATOM 125 N ARG A 9 -12.006 -1.467 0.535 1.00 0.00 N ATOM 126 CA ARG A 9 -13.344 -1.789 0.038 1.00 0.00 C ATOM 127 C ARG A 9 -13.608 -1.119 -1.312 1.00 0.00 C ATOM 128 O ARG A 9 -14.263 -0.077 -1.391 1.00 0.00 O ATOM 129 CB ARG A 9 -14.404 -1.360 1.058 1.00 0.00 C ATOM 130 CG ARG A 9 -15.788 -1.927 0.780 1.00 0.00 C ATOM 131 CD ARG A 9 -16.857 -0.847 0.860 1.00 0.00 C ATOM 132 NE ARG A 9 -16.463 0.367 0.142 1.00 0.00 N ATOM 133 CZ ARG A 9 -16.916 1.587 0.426 1.00 0.00 C ATOM 134 NH1 ARG A 9 -17.793 1.765 1.410 1.00 0.00 N ATOM 135 NH2 ARG A 9 -16.488 2.630 -0.279 1.00 0.00 N ATOM 0 H ARG A 9 -12.000 -0.975 1.428 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.402 -2.868 -0.104 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -14.086 -1.674 2.052 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.463 -0.272 1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -15.804 -2.384 -0.210 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -16.011 -2.716 1.499 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -17.790 -1.228 0.444 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -17.050 -0.604 1.905 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.798 0.272 -0.626 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -18.122 0.965 1.951 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -18.137 2.701 1.624 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.816 2.494 -1.034 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.832 3.566 -0.065 1.00 0.00 H new ATOM 149 N GLY A 10 -13.078 -1.724 -2.360 1.00 0.00 N ATOM 150 CA GLY A 10 -13.237 -1.199 -3.700 1.00 0.00 C ATOM 151 C GLY A 10 -11.924 -1.180 -4.465 1.00 0.00 C ATOM 152 O GLY A 10 -11.916 -1.169 -5.693 1.00 0.00 O ATOM 0 H GLY A 10 -12.531 -2.584 -2.306 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -13.964 -1.804 -4.242 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.640 -0.188 -3.647 1.00 0.00 H new ATOM 156 N VAL A 11 -10.806 -1.192 -3.737 1.00 0.00 N ATOM 157 CA VAL A 11 -9.483 -1.187 -4.360 1.00 0.00 C ATOM 158 C VAL A 11 -8.495 -2.036 -3.563 1.00 0.00 C ATOM 159 O VAL A 11 -7.882 -1.562 -2.603 1.00 0.00 O ATOM 160 CB VAL A 11 -8.895 0.240 -4.505 1.00 0.00 C ATOM 161 CG1 VAL A 11 -9.152 0.791 -5.900 1.00 0.00 C ATOM 162 CG2 VAL A 11 -9.445 1.179 -3.440 1.00 0.00 C ATOM 0 H VAL A 11 -10.791 -1.205 -2.717 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.625 -1.608 -5.355 1.00 0.00 H new ATOM 0 HB VAL A 11 -7.817 0.171 -4.358 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.731 1.793 -5.979 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.684 0.141 -6.640 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -10.226 0.834 -6.082 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -9.012 2.171 -3.571 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -10.529 1.241 -3.534 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.188 0.798 -2.451 1.00 0.00 H new ATOM 172 N CYS A 12 -8.330 -3.287 -3.968 1.00 0.00 N ATOM 173 CA CYS A 12 -7.401 -4.185 -3.296 1.00 0.00 C ATOM 174 C CYS A 12 -5.971 -3.810 -3.661 1.00 0.00 C ATOM 175 O CYS A 12 -5.593 -3.829 -4.835 1.00 0.00 O ATOM 176 CB CYS A 12 -7.686 -5.641 -3.675 1.00 0.00 C ATOM 177 SG CYS A 12 -8.499 -6.598 -2.357 1.00 0.00 S ATOM 0 H CYS A 12 -8.826 -3.703 -4.757 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.532 -4.085 -2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.315 -5.658 -4.565 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.747 -6.128 -3.939 1.00 0.00 H new ATOM 182 N ARG A 13 -5.182 -3.439 -2.662 1.00 0.00 N ATOM 183 CA ARG A 13 -3.804 -3.033 -2.893 1.00 0.00 C ATOM 184 C ARG A 13 -2.836 -3.915 -2.113 1.00 0.00 C ATOM 185 O ARG A 13 -2.337 -3.527 -1.059 1.00 0.00 O ATOM 186 CB ARG A 13 -3.607 -1.565 -2.505 1.00 0.00 C ATOM 187 CG ARG A 13 -4.245 -0.580 -3.476 1.00 0.00 C ATOM 188 CD ARG A 13 -3.685 -0.733 -4.882 1.00 0.00 C ATOM 189 NE ARG A 13 -4.610 -1.443 -5.766 1.00 0.00 N ATOM 190 CZ ARG A 13 -5.160 -0.911 -6.859 1.00 0.00 C ATOM 191 NH1 ARG A 13 -4.876 0.339 -7.212 1.00 0.00 N ATOM 192 NH2 ARG A 13 -5.996 -1.633 -7.598 1.00 0.00 N ATOM 0 H ARG A 13 -5.473 -3.411 -1.685 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.593 -3.149 -3.956 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.024 -1.403 -1.511 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.539 -1.356 -2.440 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.324 -0.735 -3.495 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.075 0.438 -3.126 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.472 0.252 -5.296 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.739 -1.272 -4.839 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.850 -2.406 -5.532 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.235 0.896 -6.646 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.299 0.741 -8.048 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.216 -2.592 -7.329 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.418 -1.228 -8.434 1.00 0.00 H new ATOM 206 N CYS A 14 -2.571 -5.095 -2.643 1.00 0.00 N ATOM 207 CA CYS A 14 -1.655 -6.030 -2.010 1.00 0.00 C ATOM 208 C CYS A 14 -0.383 -6.147 -2.836 1.00 0.00 C ATOM 209 O CYS A 14 -0.015 -7.228 -3.291 1.00 0.00 O ATOM 210 CB CYS A 14 -2.313 -7.400 -1.851 1.00 0.00 C ATOM 211 SG CYS A 14 -3.624 -7.441 -0.589 1.00 0.00 S ATOM 0 H CYS A 14 -2.979 -5.431 -3.515 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.401 -5.655 -1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.734 -7.704 -2.809 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.548 -8.132 -1.592 1.00 0.00 H new ATOM 216 N ILE A 15 0.281 -5.020 -3.028 1.00 0.00 N ATOM 217 CA ILE A 15 1.509 -4.978 -3.802 1.00 0.00 C ATOM 218 C ILE A 15 2.573 -4.184 -3.062 1.00 0.00 C ATOM 219 O ILE A 15 2.428 -3.883 -1.874 1.00 0.00 O ATOM 220 CB ILE A 15 1.293 -4.346 -5.195 1.00 0.00 C ATOM 221 CG1 ILE A 15 0.250 -3.225 -5.123 1.00 0.00 C ATOM 222 CG2 ILE A 15 0.875 -5.403 -6.206 1.00 0.00 C ATOM 223 CD1 ILE A 15 0.811 -1.855 -5.441 1.00 0.00 C ATOM 0 H ILE A 15 -0.012 -4.117 -2.656 1.00 0.00 H new ATOM 0 HA ILE A 15 1.835 -6.009 -3.937 1.00 0.00 H new ATOM 0 HB ILE A 15 2.238 -3.914 -5.524 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.559 -3.448 -5.818 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.184 -3.208 -4.123 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.728 -4.937 -7.180 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.653 -6.163 -6.281 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.056 -5.868 -5.882 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.017 -1.111 -5.371 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.601 -1.611 -4.730 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.220 -1.855 -6.451 1.00 0.00 H new ATOM 235 N CYS A 16 3.630 -3.834 -3.772 1.00 0.00 N ATOM 236 CA CYS A 16 4.709 -3.062 -3.192 1.00 0.00 C ATOM 237 C CYS A 16 4.510 -1.583 -3.488 1.00 0.00 C ATOM 238 O CYS A 16 4.796 -1.115 -4.589 1.00 0.00 O ATOM 239 CB CYS A 16 6.059 -3.536 -3.735 1.00 0.00 C ATOM 240 SG CYS A 16 6.924 -4.711 -2.644 1.00 0.00 S ATOM 0 H CYS A 16 3.763 -4.074 -4.754 1.00 0.00 H new ATOM 0 HA CYS A 16 4.702 -3.209 -2.112 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.904 -4.005 -4.707 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.699 -2.669 -3.898 1.00 0.00 H new ATOM 245 N THR A 17 4.028 -0.851 -2.497 1.00 0.00 N ATOM 246 CA THR A 17 3.809 0.572 -2.644 1.00 0.00 C ATOM 247 C THR A 17 5.132 1.282 -2.392 1.00 0.00 C ATOM 248 O THR A 17 5.939 0.783 -1.610 1.00 0.00 O ATOM 249 CB THR A 17 2.727 1.060 -1.648 1.00 0.00 C ATOM 250 OG1 THR A 17 2.414 0.014 -0.716 1.00 0.00 O ATOM 251 CG2 THR A 17 1.455 1.473 -2.376 1.00 0.00 C ATOM 0 H THR A 17 3.781 -1.224 -1.580 1.00 0.00 H new ATOM 0 HA THR A 17 3.453 0.795 -3.650 1.00 0.00 H new ATOM 0 HB THR A 17 3.125 1.926 -1.119 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.140 -0.071 -0.064 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.714 1.811 -1.651 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.680 2.283 -3.070 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.059 0.621 -2.929 1.00 0.00 H new ATOM 259 N ARG A 18 5.376 2.410 -3.066 1.00 0.00 N ATOM 260 CA ARG A 18 6.626 3.150 -2.901 1.00 0.00 C ATOM 261 C ARG A 18 6.753 3.710 -1.480 1.00 0.00 C ATOM 262 O ARG A 18 6.649 4.918 -1.260 1.00 0.00 O ATOM 263 CB ARG A 18 6.700 4.283 -3.926 1.00 0.00 C ATOM 264 CG ARG A 18 8.087 4.482 -4.512 1.00 0.00 C ATOM 265 CD ARG A 18 8.833 5.598 -3.797 1.00 0.00 C ATOM 266 NE ARG A 18 8.477 6.917 -4.319 1.00 0.00 N ATOM 267 CZ ARG A 18 7.689 7.788 -3.681 1.00 0.00 C ATOM 268 NH1 ARG A 18 7.147 7.470 -2.505 1.00 0.00 N ATOM 269 NH2 ARG A 18 7.434 8.975 -4.226 1.00 0.00 N ATOM 0 H ARG A 18 4.724 2.828 -3.730 1.00 0.00 H new ATOM 0 HA ARG A 18 7.455 2.462 -3.066 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.999 4.077 -4.735 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.377 5.211 -3.454 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.654 3.554 -4.434 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.006 4.717 -5.573 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.610 5.558 -2.731 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.907 5.443 -3.904 1.00 0.00 H new ATOM 0 HE ARG A 18 8.854 7.189 -5.227 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.333 6.558 -2.088 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.546 8.139 -2.023 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.840 9.219 -5.129 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.833 9.641 -3.740 1.00 0.00 H new TER 283 ARG A 18