USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 136 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 Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= -0.869 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 18.044 -10.597 8.555 1.00 0.00 N ATOM 2 CA ARG A 1 18.940 -10.247 7.417 1.00 0.00 C ATOM 3 C ARG A 1 18.239 -9.237 6.513 1.00 0.00 C ATOM 4 O ARG A 1 17.137 -9.486 6.027 1.00 0.00 O ATOM 5 CB ARG A 1 19.273 -11.516 6.627 1.00 0.00 C ATOM 6 CG ARG A 1 20.540 -11.286 5.800 1.00 0.00 C ATOM 7 CD ARG A 1 20.679 -12.401 4.764 1.00 0.00 C ATOM 8 NE ARG A 1 20.393 -13.696 5.369 1.00 0.00 N ATOM 9 CZ ARG A 1 20.345 -14.804 4.635 1.00 0.00 C ATOM 10 NH1 ARG A 1 20.557 -14.743 3.349 1.00 0.00 N ATOM 11 NH2 ARG A 1 20.085 -15.949 5.202 1.00 0.00 N ATOM 0 H1 ARG A 1 18.520 -11.285 9.173 1.00 0.00 H new ATOM 0 H2 ARG A 1 17.823 -9.739 9.099 1.00 0.00 H new ATOM 0 H3 ARG A 1 17.163 -11.011 8.189 1.00 0.00 H new ATOM 0 HA ARG A 1 19.863 -9.807 7.794 1.00 0.00 H new ATOM 0 HB2 ARG A 1 19.418 -12.354 7.309 1.00 0.00 H new ATOM 0 HB3 ARG A 1 18.442 -11.778 5.973 1.00 0.00 H new ATOM 0 HG2 ARG A 1 20.492 -10.317 5.303 1.00 0.00 H new ATOM 0 HG3 ARG A 1 21.414 -11.268 6.451 1.00 0.00 H new ATOM 0 HD2 ARG A 1 19.996 -12.222 3.934 1.00 0.00 H new ATOM 0 HD3 ARG A 1 21.688 -12.400 4.352 1.00 0.00 H new ATOM 0 HE ARG A 1 20.227 -13.753 6.374 1.00 0.00 H new ATOM 0 HH11 ARG A 1 20.759 -13.846 2.907 1.00 0.00 H new ATOM 0 HH12 ARG A 1 20.520 -15.592 2.785 1.00 0.00 H new ATOM 0 HH21 ARG A 1 19.919 -15.994 6.207 1.00 0.00 H new ATOM 0 HH22 ARG A 1 20.048 -16.800 4.640 1.00 0.00 H new ATOM 27 N GLY A 2 18.888 -8.097 6.294 1.00 0.00 N ATOM 28 CA GLY A 2 18.316 -7.053 5.448 1.00 0.00 C ATOM 29 C GLY A 2 17.328 -6.193 6.228 1.00 0.00 C ATOM 30 O GLY A 2 17.677 -5.604 7.252 1.00 0.00 O ATOM 0 H GLY A 2 19.802 -7.873 6.687 1.00 0.00 H new ATOM 0 HA2 GLY A 2 19.114 -6.426 5.050 1.00 0.00 H new ATOM 0 HA3 GLY A 2 17.812 -7.508 4.595 1.00 0.00 H new ATOM 34 N GLY A 3 16.093 -6.128 5.738 1.00 0.00 N ATOM 35 CA GLY A 3 15.059 -5.337 6.399 1.00 0.00 C ATOM 36 C GLY A 3 15.076 -3.893 5.904 1.00 0.00 C ATOM 37 O GLY A 3 14.758 -2.969 6.651 1.00 0.00 O ATOM 0 H GLY A 3 15.785 -6.609 4.893 1.00 0.00 H new ATOM 0 HA2 GLY A 3 14.081 -5.779 6.209 1.00 0.00 H new ATOM 0 HA3 GLY A 3 15.214 -5.357 7.478 1.00 0.00 H new ATOM 41 N ARG A 4 15.453 -3.707 4.643 1.00 0.00 N ATOM 42 CA ARG A 4 15.509 -2.372 4.057 1.00 0.00 C ATOM 43 C ARG A 4 14.131 -1.941 3.565 1.00 0.00 C ATOM 44 O ARG A 4 13.655 -0.854 3.893 1.00 0.00 O ATOM 45 CB ARG A 4 16.502 -2.356 2.890 1.00 0.00 C ATOM 46 CG ARG A 4 17.700 -3.253 3.223 1.00 0.00 C ATOM 47 CD ARG A 4 18.905 -2.849 2.367 1.00 0.00 C ATOM 48 NE ARG A 4 19.651 -1.780 3.023 1.00 0.00 N ATOM 49 CZ ARG A 4 20.509 -2.041 4.000 1.00 0.00 C ATOM 50 NH1 ARG A 4 20.707 -3.274 4.383 1.00 0.00 N ATOM 51 NH2 ARG A 4 21.156 -1.067 4.580 1.00 0.00 N ATOM 0 H ARG A 4 15.723 -4.460 4.010 1.00 0.00 H new ATOM 0 HA ARG A 4 15.839 -1.672 4.825 1.00 0.00 H new ATOM 0 HB2 ARG A 4 16.015 -2.706 1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 4 16.839 -1.337 2.700 1.00 0.00 H new ATOM 0 HG2 ARG A 4 17.948 -3.166 4.281 1.00 0.00 H new ATOM 0 HG3 ARG A 4 17.446 -4.297 3.040 1.00 0.00 H new ATOM 0 HD2 ARG A 4 19.553 -3.711 2.208 1.00 0.00 H new ATOM 0 HD3 ARG A 4 18.568 -2.518 1.385 1.00 0.00 H new ATOM 0 HE ARG A 4 19.510 -0.815 2.725 1.00 0.00 H new ATOM 0 HH11 ARG A 4 20.202 -4.036 3.931 1.00 0.00 H new ATOM 0 HH12 ARG A 4 21.367 -3.475 5.134 1.00 0.00 H new ATOM 0 HH21 ARG A 4 21.002 -0.104 4.282 1.00 0.00 H new ATOM 0 HH22 ARG A 4 21.816 -1.269 5.331 1.00 0.00 H new ATOM 65 N LEU A 5 13.494 -2.803 2.776 1.00 0.00 N ATOM 66 CA LEU A 5 12.168 -2.505 2.245 1.00 0.00 C ATOM 67 C LEU A 5 11.384 -3.800 2.069 1.00 0.00 C ATOM 68 O LEU A 5 11.707 -4.617 1.204 1.00 0.00 O ATOM 69 CB LEU A 5 12.303 -1.779 0.902 1.00 0.00 C ATOM 70 CG LEU A 5 10.955 -1.756 0.177 1.00 0.00 C ATOM 71 CD1 LEU A 5 9.869 -1.224 1.119 1.00 0.00 C ATOM 72 CD2 LEU A 5 11.056 -0.845 -1.049 1.00 0.00 C ATOM 0 H LEU A 5 13.872 -3.707 2.492 1.00 0.00 H new ATOM 0 HA LEU A 5 11.632 -1.861 2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.654 -0.760 1.065 1.00 0.00 H new ATOM 0 HB3 LEU A 5 13.049 -2.278 0.283 1.00 0.00 H new ATOM 0 HG LEU A 5 10.695 -2.767 -0.136 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.911 -1.209 0.599 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.797 -1.871 1.993 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.125 -0.213 1.436 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.098 -0.826 -1.568 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.317 0.165 -0.732 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.826 -1.224 -1.722 1.00 0.00 H new ATOM 84 N CYS A 6 10.364 -3.991 2.902 1.00 0.00 N ATOM 85 CA CYS A 6 9.557 -5.206 2.837 1.00 0.00 C ATOM 86 C CYS A 6 8.162 -4.932 2.287 1.00 0.00 C ATOM 87 O CYS A 6 7.400 -4.142 2.846 1.00 0.00 O ATOM 88 CB CYS A 6 9.453 -5.835 4.229 1.00 0.00 C ATOM 89 SG CYS A 6 11.012 -5.593 5.121 1.00 0.00 S ATOM 0 H CYS A 6 10.079 -3.328 3.623 1.00 0.00 H new ATOM 0 HA CYS A 6 10.052 -5.897 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.631 -5.383 4.783 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.232 -6.899 4.143 1.00 0.00 H new ATOM 94 N TYR A 7 7.832 -5.608 1.187 1.00 0.00 N ATOM 95 CA TYR A 7 6.526 -5.458 0.558 1.00 0.00 C ATOM 96 C TYR A 7 5.524 -6.393 1.223 1.00 0.00 C ATOM 97 O TYR A 7 5.854 -7.536 1.546 1.00 0.00 O ATOM 98 CB TYR A 7 6.624 -5.793 -0.929 1.00 0.00 C ATOM 99 CG TYR A 7 7.363 -4.687 -1.630 1.00 0.00 C ATOM 100 CD1 TYR A 7 8.761 -4.682 -1.638 1.00 0.00 C ATOM 101 CD2 TYR A 7 6.650 -3.664 -2.262 1.00 0.00 C ATOM 102 CE1 TYR A 7 9.449 -3.652 -2.279 1.00 0.00 C ATOM 103 CE2 TYR A 7 7.338 -2.632 -2.904 1.00 0.00 C ATOM 104 CZ TYR A 7 8.738 -2.623 -2.915 1.00 0.00 C ATOM 105 OH TYR A 7 9.418 -1.605 -3.552 1.00 0.00 O ATOM 0 H TYR A 7 8.454 -6.265 0.715 1.00 0.00 H new ATOM 0 HA TYR A 7 6.193 -4.427 0.674 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.144 -6.741 -1.068 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.628 -5.910 -1.355 1.00 0.00 H new ATOM 0 HD1 TYR A 7 9.307 -5.475 -1.149 1.00 0.00 H new ATOM 0 HD2 TYR A 7 5.570 -3.672 -2.254 1.00 0.00 H new ATOM 0 HE1 TYR A 7 10.529 -3.646 -2.286 1.00 0.00 H new ATOM 0 HE2 TYR A 7 6.790 -1.840 -3.392 1.00 0.00 H new ATOM 0 HH TYR A 7 8.775 -0.976 -3.941 1.00 0.00 H new ATOM 115 N CYS A 8 4.300 -5.909 1.435 1.00 0.00 N ATOM 116 CA CYS A 8 3.270 -6.727 2.069 1.00 0.00 C ATOM 117 C CYS A 8 2.012 -6.781 1.212 1.00 0.00 C ATOM 118 O CYS A 8 1.232 -5.828 1.165 1.00 0.00 O ATOM 119 CB CYS A 8 2.940 -6.175 3.460 1.00 0.00 C ATOM 120 SG CYS A 8 3.858 -7.109 4.712 1.00 0.00 S ATOM 0 H CYS A 8 4.001 -4.967 1.180 1.00 0.00 H new ATOM 0 HA CYS A 8 3.655 -7.742 2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.201 -5.118 3.515 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.869 -6.249 3.648 1.00 0.00 H new ATOM 125 N ARG A 9 1.821 -7.912 0.540 1.00 0.00 N ATOM 126 CA ARG A 9 0.656 -8.107 -0.314 1.00 0.00 C ATOM 127 C ARG A 9 -0.393 -8.939 0.413 1.00 0.00 C ATOM 128 O ARG A 9 -0.437 -10.161 0.268 1.00 0.00 O ATOM 129 CB ARG A 9 1.069 -8.821 -1.604 1.00 0.00 C ATOM 130 CG ARG A 9 2.027 -7.937 -2.404 1.00 0.00 C ATOM 131 CD ARG A 9 2.013 -8.365 -3.871 1.00 0.00 C ATOM 132 NE ARG A 9 0.694 -8.137 -4.447 1.00 0.00 N ATOM 133 CZ ARG A 9 0.318 -8.741 -5.569 1.00 0.00 C ATOM 134 NH1 ARG A 9 1.134 -9.558 -6.175 1.00 0.00 N ATOM 135 NH2 ARG A 9 -0.870 -8.520 -6.062 1.00 0.00 N ATOM 0 H ARG A 9 2.459 -8.707 0.571 1.00 0.00 H new ATOM 0 HA ARG A 9 0.234 -7.132 -0.559 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.549 -9.771 -1.367 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.187 -9.050 -2.202 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.732 -6.891 -2.317 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.036 -8.018 -2.000 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.764 -7.805 -4.428 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.277 -9.419 -3.953 1.00 0.00 H new ATOM 0 HE ARG A 9 0.047 -7.502 -3.980 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.061 -9.733 -5.788 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.845 -10.022 -7.036 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.509 -7.884 -5.586 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.159 -8.984 -6.923 1.00 0.00 H new ATOM 149 N ARG A 10 -1.236 -8.270 1.196 1.00 0.00 N ATOM 150 CA ARG A 10 -2.285 -8.957 1.942 1.00 0.00 C ATOM 151 C ARG A 10 -1.684 -9.899 2.987 1.00 0.00 C ATOM 152 O ARG A 10 -1.035 -9.453 3.933 1.00 0.00 O ATOM 153 CB ARG A 10 -3.180 -9.745 0.981 1.00 0.00 C ATOM 154 CG ARG A 10 -4.460 -10.193 1.708 1.00 0.00 C ATOM 155 CD ARG A 10 -5.646 -9.345 1.235 1.00 0.00 C ATOM 156 NE ARG A 10 -5.360 -7.927 1.427 1.00 0.00 N ATOM 157 CZ ARG A 10 -6.267 -6.999 1.143 1.00 0.00 C ATOM 158 NH1 ARG A 10 -7.435 -7.347 0.677 1.00 0.00 N ATOM 159 NH2 ARG A 10 -5.987 -5.737 1.326 1.00 0.00 N ATOM 0 H ARG A 10 -1.213 -7.259 1.329 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.884 -8.208 2.460 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.437 -9.128 0.120 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.644 -10.614 0.601 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.652 -11.247 1.510 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.333 -10.089 2.786 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.847 -9.544 0.182 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.543 -9.621 1.789 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.448 -7.644 1.785 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.653 -8.333 0.530 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.131 -6.633 0.459 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.073 -5.465 1.687 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.683 -5.023 1.108 1.00 0.00 H new ATOM 173 N ARG A 11 -1.911 -11.197 2.813 1.00 0.00 N ATOM 174 CA ARG A 11 -1.396 -12.191 3.750 1.00 0.00 C ATOM 175 C ARG A 11 0.046 -12.563 3.415 1.00 0.00 C ATOM 176 O ARG A 11 0.715 -13.247 4.189 1.00 0.00 O ATOM 177 CB ARG A 11 -2.276 -13.443 3.706 1.00 0.00 C ATOM 178 CG ARG A 11 -3.600 -13.165 4.429 1.00 0.00 C ATOM 179 CD ARG A 11 -4.695 -14.078 3.871 1.00 0.00 C ATOM 180 NE ARG A 11 -5.090 -13.633 2.539 1.00 0.00 N ATOM 181 CZ ARG A 11 -6.291 -13.917 2.046 1.00 0.00 C ATOM 182 NH1 ARG A 11 -7.145 -14.596 2.761 1.00 0.00 N ATOM 183 NH2 ARG A 11 -6.615 -13.514 0.848 1.00 0.00 N ATOM 0 H ARG A 11 -2.446 -11.585 2.036 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.415 -11.762 4.752 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.468 -13.729 2.672 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.760 -14.279 4.178 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.483 -13.334 5.500 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.883 -12.120 4.300 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.335 -15.106 3.827 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.559 -14.071 4.536 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.432 -13.094 1.976 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.891 -14.909 3.698 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.067 -14.814 2.383 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.947 -12.982 0.291 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.537 -13.731 0.469 1.00 0.00 H new ATOM 197 N PHE A 12 0.518 -12.109 2.257 1.00 0.00 N ATOM 198 CA PHE A 12 1.886 -12.401 1.828 1.00 0.00 C ATOM 199 C PHE A 12 2.793 -11.199 2.093 1.00 0.00 C ATOM 200 O PHE A 12 2.376 -10.051 1.942 1.00 0.00 O ATOM 201 CB PHE A 12 1.893 -12.745 0.329 1.00 0.00 C ATOM 202 CG PHE A 12 2.425 -14.148 0.121 1.00 0.00 C ATOM 203 CD1 PHE A 12 1.765 -15.240 0.700 1.00 0.00 C ATOM 204 CD2 PHE A 12 3.576 -14.354 -0.651 1.00 0.00 C ATOM 205 CE1 PHE A 12 2.257 -16.536 0.508 1.00 0.00 C ATOM 206 CE2 PHE A 12 4.065 -15.653 -0.843 1.00 0.00 C ATOM 207 CZ PHE A 12 3.406 -16.743 -0.265 1.00 0.00 C ATOM 0 H PHE A 12 -0.020 -11.542 1.602 1.00 0.00 H new ATOM 0 HA PHE A 12 2.263 -13.252 2.395 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.884 -12.666 -0.075 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.510 -12.029 -0.214 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.877 -15.082 1.294 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.086 -13.513 -1.097 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.750 -17.377 0.957 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.952 -15.813 -1.438 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.783 -17.744 -0.415 1.00 0.00 H new ATOM 217 N CYS A 13 4.036 -11.473 2.491 1.00 0.00 N ATOM 218 CA CYS A 13 4.990 -10.401 2.776 1.00 0.00 C ATOM 219 C CYS A 13 6.423 -10.870 2.530 1.00 0.00 C ATOM 220 O CYS A 13 6.796 -11.983 2.900 1.00 0.00 O ATOM 221 CB CYS A 13 4.841 -9.938 4.228 1.00 0.00 C ATOM 222 SG CYS A 13 3.286 -9.028 4.424 1.00 0.00 S ATOM 0 H CYS A 13 4.402 -12.416 2.622 1.00 0.00 H new ATOM 0 HA CYS A 13 4.777 -9.568 2.106 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.857 -10.798 4.897 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.682 -9.303 4.505 1.00 0.00 H new ATOM 227 N VAL A 14 7.221 -10.005 1.904 1.00 0.00 N ATOM 228 CA VAL A 14 8.619 -10.328 1.609 1.00 0.00 C ATOM 229 C VAL A 14 9.474 -9.065 1.655 1.00 0.00 C ATOM 230 O VAL A 14 8.980 -7.963 1.411 1.00 0.00 O ATOM 231 CB VAL A 14 8.729 -10.969 0.223 1.00 0.00 C ATOM 232 CG1 VAL A 14 10.120 -11.583 0.051 1.00 0.00 C ATOM 233 CG2 VAL A 14 7.672 -12.065 0.077 1.00 0.00 C ATOM 0 H VAL A 14 6.926 -9.080 1.592 1.00 0.00 H new ATOM 0 HA VAL A 14 8.979 -11.031 2.361 1.00 0.00 H new ATOM 0 HB VAL A 14 8.569 -10.206 -0.539 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.197 -12.039 -0.936 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.876 -10.804 0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 14 10.279 -12.344 0.815 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.753 -12.519 -0.911 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.830 -12.827 0.841 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.679 -11.631 0.197 1.00 0.00 H new ATOM 243 N CYS A 15 10.756 -9.231 1.971 1.00 0.00 N ATOM 244 CA CYS A 15 11.670 -8.092 2.053 1.00 0.00 C ATOM 245 C CYS A 15 12.877 -8.281 1.138 1.00 0.00 C ATOM 246 O CYS A 15 13.213 -9.402 0.757 1.00 0.00 O ATOM 247 CB CYS A 15 12.131 -7.895 3.501 1.00 0.00 C ATOM 248 SG CYS A 15 12.442 -6.135 3.799 1.00 0.00 S ATOM 0 H CYS A 15 11.184 -10.135 2.173 1.00 0.00 H new ATOM 0 HA CYS A 15 11.134 -7.203 1.721 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.370 -8.263 4.190 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.036 -8.472 3.688 1.00 0.00 H new ATOM 253 N VAL A 16 13.520 -7.168 0.790 1.00 0.00 N ATOM 254 CA VAL A 16 14.687 -7.214 -0.084 1.00 0.00 C ATOM 255 C VAL A 16 14.358 -7.965 -1.372 1.00 0.00 C ATOM 256 O VAL A 16 14.535 -9.171 -1.395 1.00 0.00 O ATOM 257 CB VAL A 16 15.852 -7.898 0.630 1.00 0.00 C ATOM 258 CG1 VAL A 16 17.161 -7.572 -0.091 1.00 0.00 C ATOM 259 CG2 VAL A 16 15.928 -7.393 2.072 1.00 0.00 C ATOM 260 OXT VAL A 16 13.935 -7.320 -2.317 1.00 0.00 O ATOM 0 H VAL A 16 13.255 -6.232 1.097 1.00 0.00 H new ATOM 0 HA VAL A 16 14.972 -6.192 -0.335 1.00 0.00 H new ATOM 0 HB VAL A 16 15.696 -8.977 0.626 1.00 0.00 H new ATOM 0 HG11 VAL A 16 17.990 -8.061 0.421 1.00 0.00 H new ATOM 0 HG12 VAL A 16 17.108 -7.929 -1.120 1.00 0.00 H new ATOM 0 HG13 VAL A 16 17.319 -6.494 -0.088 1.00 0.00 H new ATOM 0 HG21 VAL A 16 16.758 -7.879 2.584 1.00 0.00 H new ATOM 0 HG22 VAL A 16 16.083 -6.314 2.072 1.00 0.00 H new ATOM 0 HG23 VAL A 16 14.997 -7.626 2.589 1.00 0.00 H new TER 270 VAL A 16