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= -0.0124 (180deg=-0.0124) USER MOD Single : A 17 THR OG1 : rot 37:sc= 0.285 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.717 -0.694 1.754 1.00 0.00 N ATOM 2 CA GLY A 1 -11.988 -2.006 1.215 1.00 0.00 C ATOM 3 C GLY A 1 -11.020 -2.434 0.128 1.00 0.00 C ATOM 4 O GLY A 1 -10.831 -3.631 -0.100 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.417 -0.470 2.490 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.956 -2.735 2.025 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.001 -2.021 0.813 1.00 0.00 H new ATOM 8 N PHE A 2 -10.402 -1.486 -0.545 1.00 0.00 N ATOM 9 CA PHE A 2 -9.494 -1.816 -1.623 1.00 0.00 C ATOM 10 C PHE A 2 -8.079 -1.723 -1.116 1.00 0.00 C ATOM 11 O PHE A 2 -7.699 -0.731 -0.490 1.00 0.00 O ATOM 12 CB PHE A 2 -9.698 -0.875 -2.813 1.00 0.00 C ATOM 13 CG PHE A 2 -8.892 -1.243 -4.042 1.00 0.00 C ATOM 14 CD1 PHE A 2 -9.389 -2.161 -4.953 1.00 0.00 C ATOM 15 CD2 PHE A 2 -7.646 -0.677 -4.280 1.00 0.00 C ATOM 16 CE1 PHE A 2 -8.665 -2.507 -6.076 1.00 0.00 C ATOM 17 CE2 PHE A 2 -6.917 -1.022 -5.401 1.00 0.00 C ATOM 18 CZ PHE A 2 -7.430 -1.939 -6.299 1.00 0.00 C ATOM 0 H PHE A 2 -10.511 -0.488 -0.366 1.00 0.00 H new ATOM 0 HA PHE A 2 -9.695 -2.831 -1.964 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -10.756 -0.864 -3.076 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -9.435 0.138 -2.510 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.355 -2.612 -4.782 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -7.243 0.041 -3.581 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -9.066 -3.222 -6.779 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -5.949 -0.577 -5.576 1.00 0.00 H new ATOM 0 HZ PHE A 2 -6.862 -2.210 -7.176 1.00 0.00 H new ATOM 28 N CYS A 3 -7.311 -2.720 -1.373 1.00 0.00 N ATOM 29 CA CYS A 3 -5.963 -2.758 -0.891 1.00 0.00 C ATOM 30 C CYS A 3 -4.984 -2.551 -2.015 1.00 0.00 C ATOM 31 O CYS A 3 -5.071 -3.186 -3.056 1.00 0.00 O ATOM 32 CB CYS A 3 -5.684 -4.049 -0.137 1.00 0.00 C ATOM 33 SG CYS A 3 -6.876 -4.412 1.216 1.00 0.00 S ATOM 0 H CYS A 3 -7.591 -3.534 -1.921 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.834 -1.937 -0.186 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.693 -4.878 -0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.680 -4.000 0.284 1.00 0.00 H new ATOM 38 N ARG A 4 -4.079 -1.641 -1.808 1.00 0.00 N ATOM 39 CA ARG A 4 -3.075 -1.309 -2.778 1.00 0.00 C ATOM 40 C ARG A 4 -1.731 -1.348 -2.081 1.00 0.00 C ATOM 41 O ARG A 4 -1.611 -0.929 -0.921 1.00 0.00 O ATOM 42 CB ARG A 4 -3.340 0.093 -3.368 1.00 0.00 C ATOM 43 CG ARG A 4 -2.375 0.506 -4.482 1.00 0.00 C ATOM 44 CD ARG A 4 -2.514 -0.383 -5.714 1.00 0.00 C ATOM 45 NE ARG A 4 -1.529 -0.045 -6.756 1.00 0.00 N ATOM 46 CZ ARG A 4 -1.666 -0.310 -8.071 1.00 0.00 C ATOM 47 NH1 ARG A 4 -2.779 -0.871 -8.538 1.00 0.00 N ATOM 48 NH2 ARG A 4 -0.686 -0.006 -8.916 1.00 0.00 N ATOM 0 H ARG A 4 -4.016 -1.099 -0.946 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.093 -2.021 -3.603 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.358 0.123 -3.757 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.284 0.828 -2.565 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.564 1.543 -4.760 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.351 0.456 -4.112 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.390 -1.426 -5.423 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.520 -0.283 -6.121 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.675 0.427 -6.459 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.539 -1.105 -7.899 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.872 -1.067 -9.535 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.170 0.428 -8.570 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.790 -0.207 -9.911 1.00 0.00 H new ATOM 62 N CYS A 5 -0.746 -1.873 -2.732 1.00 0.00 N ATOM 63 CA CYS A 5 0.536 -1.968 -2.127 1.00 0.00 C ATOM 64 C CYS A 5 1.441 -0.844 -2.547 1.00 0.00 C ATOM 65 O CYS A 5 1.418 -0.383 -3.694 1.00 0.00 O ATOM 66 CB CYS A 5 1.175 -3.330 -2.357 1.00 0.00 C ATOM 67 SG CYS A 5 0.112 -4.753 -1.870 1.00 0.00 S ATOM 0 H CYS A 5 -0.806 -2.241 -3.681 1.00 0.00 H new ATOM 0 HA CYS A 5 0.386 -1.867 -1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.430 -3.426 -3.412 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.109 -3.380 -1.797 1.00 0.00 H new ATOM 72 N LEU A 6 2.192 -0.386 -1.601 1.00 0.00 N ATOM 73 CA LEU A 6 3.135 0.668 -1.778 1.00 0.00 C ATOM 74 C LEU A 6 4.507 0.033 -1.780 1.00 0.00 C ATOM 75 O LEU A 6 4.885 -0.628 -0.816 1.00 0.00 O ATOM 76 CB LEU A 6 3.015 1.663 -0.613 1.00 0.00 C ATOM 77 CG LEU A 6 3.850 2.939 -0.709 1.00 0.00 C ATOM 78 CD1 LEU A 6 3.385 3.800 -1.878 1.00 0.00 C ATOM 79 CD2 LEU A 6 3.781 3.718 0.595 1.00 0.00 C ATOM 0 H LEU A 6 2.165 -0.749 -0.648 1.00 0.00 H new ATOM 0 HA LEU A 6 2.958 1.208 -2.708 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.968 1.949 -0.517 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.290 1.145 0.306 1.00 0.00 H new ATOM 0 HG LEU A 6 4.888 2.659 -0.887 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.992 4.704 -1.929 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.490 3.240 -2.807 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.339 4.073 -1.735 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.381 4.624 0.510 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.746 3.987 0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.167 3.102 1.407 1.00 0.00 H new ATOM 91 N CYS A 7 5.217 0.173 -2.847 1.00 0.00 N ATOM 92 CA CYS A 7 6.518 -0.423 -2.950 1.00 0.00 C ATOM 93 C CYS A 7 7.593 0.634 -3.044 1.00 0.00 C ATOM 94 O CYS A 7 7.426 1.649 -3.733 1.00 0.00 O ATOM 95 CB CYS A 7 6.574 -1.379 -4.137 1.00 0.00 C ATOM 96 SG CYS A 7 5.410 -2.784 -4.027 1.00 0.00 S ATOM 0 H CYS A 7 4.921 0.698 -3.670 1.00 0.00 H new ATOM 0 HA CYS A 7 6.705 -0.999 -2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.365 -0.820 -5.049 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.588 -1.769 -4.227 1.00 0.00 H new ATOM 101 N ARG A 8 8.662 0.431 -2.316 1.00 0.00 N ATOM 102 CA ARG A 8 9.765 1.346 -2.305 1.00 0.00 C ATOM 103 C ARG A 8 11.055 0.555 -2.193 1.00 0.00 C ATOM 104 O ARG A 8 11.304 -0.092 -1.161 1.00 0.00 O ATOM 105 CB ARG A 8 9.624 2.306 -1.127 1.00 0.00 C ATOM 106 CG ARG A 8 10.615 3.461 -1.119 1.00 0.00 C ATOM 107 CD ARG A 8 10.365 4.361 0.078 1.00 0.00 C ATOM 108 NE ARG A 8 8.966 4.810 0.125 1.00 0.00 N ATOM 109 CZ ARG A 8 8.340 5.292 1.202 1.00 0.00 C ATOM 110 NH1 ARG A 8 9.017 5.531 2.327 1.00 0.00 N ATOM 111 NH2 ARG A 8 7.043 5.570 1.128 1.00 0.00 N ATOM 0 H ARG A 8 8.788 -0.381 -1.712 1.00 0.00 H new ATOM 0 HA ARG A 8 9.778 1.929 -3.226 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.613 2.714 -1.129 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.739 1.742 -0.202 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.634 3.075 -1.086 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.522 4.036 -2.041 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.608 3.825 0.996 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.026 5.227 0.029 1.00 0.00 H new ATOM 0 HE ARG A 8 8.427 4.748 -0.739 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.019 5.346 2.368 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.532 5.899 3.145 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.537 5.415 0.256 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.553 5.939 1.943 1.00 0.00 H new ATOM 125 N ARG A 9 11.836 0.564 -3.269 1.00 0.00 N ATOM 126 CA ARG A 9 13.129 -0.126 -3.344 1.00 0.00 C ATOM 127 C ARG A 9 12.958 -1.627 -3.020 1.00 0.00 C ATOM 128 O ARG A 9 13.688 -2.218 -2.218 1.00 0.00 O ATOM 129 CB ARG A 9 14.161 0.572 -2.427 1.00 0.00 C ATOM 130 CG ARG A 9 15.590 0.047 -2.520 1.00 0.00 C ATOM 131 CD ARG A 9 16.503 0.811 -1.590 1.00 0.00 C ATOM 132 NE ARG A 9 16.038 0.748 -0.203 1.00 0.00 N ATOM 133 CZ ARG A 9 16.028 1.784 0.640 1.00 0.00 C ATOM 134 NH1 ARG A 9 16.574 2.939 0.289 1.00 0.00 N ATOM 135 NH2 ARG A 9 15.493 1.656 1.839 1.00 0.00 N ATOM 0 H ARG A 9 11.589 1.056 -4.128 1.00 0.00 H new ATOM 0 HA ARG A 9 13.516 -0.066 -4.361 1.00 0.00 H new ATOM 0 HB2 ARG A 9 14.168 1.636 -2.663 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.825 0.477 -1.394 1.00 0.00 H new ATOM 0 HG2 ARG A 9 15.610 -1.013 -2.267 1.00 0.00 H new ATOM 0 HG3 ARG A 9 15.949 0.137 -3.545 1.00 0.00 H new ATOM 0 HD2 ARG A 9 17.512 0.404 -1.655 1.00 0.00 H new ATOM 0 HD3 ARG A 9 16.559 1.852 -1.908 1.00 0.00 H new ATOM 0 HE ARG A 9 15.698 -0.149 0.143 1.00 0.00 H new ATOM 0 HH11 ARG A 9 17.005 3.041 -0.630 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.563 3.726 0.937 1.00 0.00 H new ATOM 0 HH21 ARG A 9 15.086 0.765 2.123 1.00 0.00 H new ATOM 0 HH22 ARG A 9 15.486 2.448 2.482 1.00 0.00 H new ATOM 149 N GLY A 10 11.930 -2.208 -3.598 1.00 0.00 N ATOM 150 CA GLY A 10 11.670 -3.614 -3.437 1.00 0.00 C ATOM 151 C GLY A 10 10.858 -3.938 -2.202 1.00 0.00 C ATOM 152 O GLY A 10 10.297 -5.027 -2.094 1.00 0.00 O ATOM 0 H GLY A 10 11.257 -1.719 -4.188 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.141 -3.981 -4.317 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.619 -4.148 -3.389 1.00 0.00 H new ATOM 156 N ASP A 11 10.790 -3.011 -1.261 1.00 0.00 N ATOM 157 CA ASP A 11 10.063 -3.250 -0.025 1.00 0.00 C ATOM 158 C ASP A 11 8.635 -2.812 -0.197 1.00 0.00 C ATOM 159 O ASP A 11 8.354 -1.616 -0.390 1.00 0.00 O ATOM 160 CB ASP A 11 10.717 -2.516 1.153 1.00 0.00 C ATOM 161 CG ASP A 11 10.030 -2.790 2.482 1.00 0.00 C ATOM 162 OD1 ASP A 11 10.151 -3.918 3.001 1.00 0.00 O ATOM 163 OD2 ASP A 11 9.380 -1.880 3.044 1.00 0.00 O ATOM 0 H ASP A 11 11.226 -2.091 -1.328 1.00 0.00 H new ATOM 0 HA ASP A 11 10.090 -4.316 0.200 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.763 -2.814 1.223 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.703 -1.444 0.958 1.00 0.00 H new ATOM 168 N CYS A 12 7.745 -3.761 -0.196 1.00 0.00 N ATOM 169 CA CYS A 12 6.357 -3.469 -0.378 1.00 0.00 C ATOM 170 C CYS A 12 5.599 -3.575 0.914 1.00 0.00 C ATOM 171 O CYS A 12 5.779 -4.515 1.695 1.00 0.00 O ATOM 172 CB CYS A 12 5.721 -4.355 -1.440 1.00 0.00 C ATOM 173 SG CYS A 12 6.490 -4.228 -3.099 1.00 0.00 S ATOM 0 H CYS A 12 7.960 -4.750 -0.070 1.00 0.00 H new ATOM 0 HA CYS A 12 6.299 -2.438 -0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.773 -5.392 -1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.665 -4.099 -1.523 1.00 0.00 H new ATOM 178 N ARG A 13 4.775 -2.608 1.118 1.00 0.00 N ATOM 179 CA ARG A 13 3.926 -2.495 2.267 1.00 0.00 C ATOM 180 C ARG A 13 2.504 -2.353 1.743 1.00 0.00 C ATOM 181 O ARG A 13 2.226 -1.446 0.953 1.00 0.00 O ATOM 182 CB ARG A 13 4.329 -1.239 3.051 1.00 0.00 C ATOM 183 CG ARG A 13 3.587 -1.015 4.358 1.00 0.00 C ATOM 184 CD ARG A 13 3.890 -2.108 5.368 1.00 0.00 C ATOM 185 NE ARG A 13 3.297 -1.810 6.667 1.00 0.00 N ATOM 186 CZ ARG A 13 3.615 -2.409 7.814 1.00 0.00 C ATOM 187 NH1 ARG A 13 4.478 -3.426 7.827 1.00 0.00 N ATOM 188 NH2 ARG A 13 3.052 -1.994 8.952 1.00 0.00 N ATOM 0 H ARG A 13 4.664 -1.835 0.462 1.00 0.00 H new ATOM 0 HA ARG A 13 4.008 -3.359 2.926 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.397 -1.293 3.265 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.175 -0.369 2.413 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.866 -0.047 4.774 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.514 -0.983 4.167 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.508 -3.061 5.001 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.969 -2.218 5.475 1.00 0.00 H new ATOM 0 HE ARG A 13 2.581 -1.084 6.700 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.899 -3.749 6.956 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.717 -3.880 8.708 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.384 -1.224 8.939 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.290 -2.448 9.834 1.00 0.00 H new ATOM 202 N CYS A 14 1.625 -3.235 2.111 1.00 0.00 N ATOM 203 CA CYS A 14 0.287 -3.153 1.593 1.00 0.00 C ATOM 204 C CYS A 14 -0.640 -2.415 2.514 1.00 0.00 C ATOM 205 O CYS A 14 -0.673 -2.645 3.729 1.00 0.00 O ATOM 206 CB CYS A 14 -0.253 -4.501 1.175 1.00 0.00 C ATOM 207 SG CYS A 14 0.817 -5.361 -0.051 1.00 0.00 S ATOM 0 H CYS A 14 1.801 -4.006 2.755 1.00 0.00 H new ATOM 0 HA CYS A 14 0.344 -2.556 0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.362 -5.131 2.058 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.249 -4.371 0.751 1.00 0.00 H new ATOM 212 N ILE A 15 -1.376 -1.513 1.931 1.00 0.00 N ATOM 213 CA ILE A 15 -2.243 -0.616 2.659 1.00 0.00 C ATOM 214 C ILE A 15 -3.662 -0.730 2.127 1.00 0.00 C ATOM 215 O ILE A 15 -3.891 -0.640 0.907 1.00 0.00 O ATOM 216 CB ILE A 15 -1.760 0.865 2.508 1.00 0.00 C ATOM 217 CG1 ILE A 15 -0.295 1.026 2.972 1.00 0.00 C ATOM 218 CG2 ILE A 15 -2.671 1.824 3.272 1.00 0.00 C ATOM 219 CD1 ILE A 15 -0.049 0.660 4.426 1.00 0.00 C ATOM 0 H ILE A 15 -1.395 -1.374 0.921 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.215 -0.893 3.713 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.811 1.118 1.449 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.342 0.406 2.342 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.011 2.060 2.814 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.310 2.845 3.148 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.687 1.749 2.883 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.667 1.564 4.330 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.005 0.803 4.664 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.656 1.297 5.069 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.319 -0.383 4.589 1.00 0.00 H new ATOM 231 N CYS A 16 -4.595 -0.942 3.007 1.00 0.00 N ATOM 232 CA CYS A 16 -5.965 -1.019 2.617 1.00 0.00 C ATOM 233 C CYS A 16 -6.665 0.291 2.833 1.00 0.00 C ATOM 234 O CYS A 16 -6.498 0.954 3.858 1.00 0.00 O ATOM 235 CB CYS A 16 -6.684 -2.170 3.279 1.00 0.00 C ATOM 236 SG CYS A 16 -5.935 -3.804 2.918 1.00 0.00 S ATOM 0 H CYS A 16 -4.427 -1.065 4.006 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.987 -1.225 1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.690 -2.012 4.358 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.724 -2.175 2.952 1.00 0.00 H new ATOM 241 N THR A 17 -7.399 0.667 1.841 1.00 0.00 N ATOM 242 CA THR A 17 -8.105 1.897 1.780 1.00 0.00 C ATOM 243 C THR A 17 -9.538 1.664 1.305 1.00 0.00 C ATOM 244 O THR A 17 -9.757 1.299 0.129 1.00 0.00 O ATOM 245 CB THR A 17 -7.391 2.838 0.793 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.973 2.096 -0.382 1.00 0.00 O ATOM 247 CG2 THR A 17 -6.196 3.522 1.427 1.00 0.00 C ATOM 0 H THR A 17 -7.528 0.092 1.008 1.00 0.00 H new ATOM 0 HA THR A 17 -8.130 2.343 2.774 1.00 0.00 H new ATOM 0 HB THR A 17 -8.099 3.614 0.504 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.655 1.429 -0.608 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.721 4.177 0.696 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.526 4.112 2.282 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.480 2.770 1.759 1.00 0.00 H new ATOM 255 N ARG A 18 -10.488 1.811 2.224 1.00 0.00 N ATOM 256 CA ARG A 18 -11.912 1.708 1.958 1.00 0.00 C ATOM 257 C ARG A 18 -12.242 0.388 1.226 1.00 0.00 C ATOM 258 O ARG A 18 -12.869 0.373 0.163 1.00 0.00 O ATOM 259 CB ARG A 18 -12.382 2.945 1.174 1.00 0.00 C ATOM 260 CG ARG A 18 -13.879 3.090 1.058 1.00 0.00 C ATOM 261 CD ARG A 18 -14.261 4.312 0.225 1.00 0.00 C ATOM 262 NE ARG A 18 -13.832 4.211 -1.186 1.00 0.00 N ATOM 263 CZ ARG A 18 -13.312 5.216 -1.920 1.00 0.00 C ATOM 264 NH1 ARG A 18 -12.949 6.358 -1.340 1.00 0.00 N ATOM 265 NH2 ARG A 18 -13.122 5.054 -3.227 1.00 0.00 N ATOM 0 H ARG A 18 -10.278 2.011 3.202 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.456 1.683 2.902 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.981 3.837 1.656 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.956 2.906 0.171 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.298 2.193 0.603 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.315 3.176 2.053 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.342 4.445 0.261 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.816 5.201 0.671 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.938 3.305 -1.643 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -13.063 6.478 -0.334 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.557 7.113 -1.902 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.370 4.171 -3.673 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.729 5.813 -3.783 1.00 0.00 H new TER 279 ARG A 18