USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=2 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+ -112:sc= 0.04 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 22.821 4.059 -4.568 1.00 0.00 N ATOM 2 CA ARG A 1 21.840 4.209 -3.455 1.00 0.00 C ATOM 3 C ARG A 1 20.981 2.950 -3.368 1.00 0.00 C ATOM 4 O ARG A 1 20.697 2.310 -4.378 1.00 0.00 O ATOM 5 CB ARG A 1 20.958 5.431 -3.719 1.00 0.00 C ATOM 6 CG ARG A 1 20.319 5.895 -2.407 1.00 0.00 C ATOM 7 CD ARG A 1 19.159 6.842 -2.712 1.00 0.00 C ATOM 8 NE ARG A 1 19.493 7.702 -3.839 1.00 0.00 N ATOM 9 CZ ARG A 1 18.650 8.635 -4.267 1.00 0.00 C ATOM 10 NH1 ARG A 1 17.496 8.793 -3.674 1.00 0.00 N ATOM 11 NH2 ARG A 1 18.971 9.393 -5.279 1.00 0.00 N ATOM 0 H1 ARG A 1 23.782 3.989 -4.177 1.00 0.00 H new ATOM 0 H2 ARG A 1 22.604 3.197 -5.108 1.00 0.00 H new ATOM 0 H3 ARG A 1 22.762 4.886 -5.196 1.00 0.00 H new ATOM 0 HA ARG A 1 22.367 4.348 -2.511 1.00 0.00 H new ATOM 0 HB2 ARG A 1 21.553 6.236 -4.150 1.00 0.00 H new ATOM 0 HB3 ARG A 1 20.184 5.183 -4.445 1.00 0.00 H new ATOM 0 HG2 ARG A 1 19.961 5.035 -1.840 1.00 0.00 H new ATOM 0 HG3 ARG A 1 21.061 6.399 -1.787 1.00 0.00 H new ATOM 0 HD2 ARG A 1 18.261 6.267 -2.938 1.00 0.00 H new ATOM 0 HD3 ARG A 1 18.936 7.450 -1.835 1.00 0.00 H new ATOM 0 HE ARG A 1 20.391 7.586 -4.308 1.00 0.00 H new ATOM 0 HH11 ARG A 1 17.244 8.200 -2.883 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.848 9.509 -4.002 1.00 0.00 H new ATOM 0 HH21 ARG A 1 19.871 9.270 -5.743 1.00 0.00 H new ATOM 0 HH22 ARG A 1 18.322 10.109 -5.606 1.00 0.00 H new ATOM 27 N GLY A 2 20.568 2.605 -2.152 1.00 0.00 N ATOM 28 CA GLY A 2 19.741 1.423 -1.946 1.00 0.00 C ATOM 29 C GLY A 2 19.092 1.444 -0.566 1.00 0.00 C ATOM 30 O GLY A 2 19.114 2.464 0.124 1.00 0.00 O ATOM 0 H GLY A 2 20.791 3.123 -1.302 1.00 0.00 H new ATOM 0 HA2 GLY A 2 18.969 1.376 -2.714 1.00 0.00 H new ATOM 0 HA3 GLY A 2 20.350 0.525 -2.052 1.00 0.00 H new ATOM 34 N GLY A 3 18.519 0.312 -0.171 1.00 0.00 N ATOM 35 CA GLY A 3 17.866 0.212 1.130 1.00 0.00 C ATOM 36 C GLY A 3 16.932 -0.994 1.178 1.00 0.00 C ATOM 37 O GLY A 3 16.241 -1.293 0.205 1.00 0.00 O ATOM 0 H GLY A 3 18.493 -0.543 -0.727 1.00 0.00 H new ATOM 0 HA2 GLY A 3 18.619 0.126 1.914 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.301 1.123 1.329 1.00 0.00 H new ATOM 41 N ARG A 4 16.918 -1.679 2.317 1.00 0.00 N ATOM 42 CA ARG A 4 16.066 -2.851 2.479 1.00 0.00 C ATOM 43 C ARG A 4 14.624 -2.432 2.750 1.00 0.00 C ATOM 44 O ARG A 4 14.371 -1.350 3.278 1.00 0.00 O ATOM 45 CB ARG A 4 16.575 -3.714 3.636 1.00 0.00 C ATOM 46 CG ARG A 4 16.814 -2.833 4.864 1.00 0.00 C ATOM 47 CD ARG A 4 17.065 -3.717 6.086 1.00 0.00 C ATOM 48 NE ARG A 4 17.474 -2.903 7.223 1.00 0.00 N ATOM 49 CZ ARG A 4 17.888 -3.463 8.356 1.00 0.00 C ATOM 50 NH1 ARG A 4 17.933 -4.762 8.464 1.00 0.00 N ATOM 51 NH2 ARG A 4 18.250 -2.712 9.361 1.00 0.00 N ATOM 0 H ARG A 4 17.482 -1.445 3.134 1.00 0.00 H new ATOM 0 HA ARG A 4 16.098 -3.429 1.555 1.00 0.00 H new ATOM 0 HB2 ARG A 4 15.849 -4.493 3.870 1.00 0.00 H new ATOM 0 HB3 ARG A 4 17.499 -4.216 3.350 1.00 0.00 H new ATOM 0 HG2 ARG A 4 17.669 -2.178 4.694 1.00 0.00 H new ATOM 0 HG3 ARG A 4 15.950 -2.191 5.038 1.00 0.00 H new ATOM 0 HD2 ARG A 4 16.160 -4.272 6.334 1.00 0.00 H new ATOM 0 HD3 ARG A 4 17.838 -4.452 5.859 1.00 0.00 H new ATOM 0 HE ARG A 4 17.442 -1.886 7.149 1.00 0.00 H new ATOM 0 HH11 ARG A 4 17.651 -5.349 7.679 1.00 0.00 H new ATOM 0 HH12 ARG A 4 18.251 -5.191 9.333 1.00 0.00 H new ATOM 0 HH21 ARG A 4 18.215 -1.696 9.277 1.00 0.00 H new ATOM 0 HH22 ARG A 4 18.568 -3.141 10.230 1.00 0.00 H new ATOM 65 N LEU A 5 13.684 -3.299 2.385 1.00 0.00 N ATOM 66 CA LEU A 5 12.271 -3.010 2.593 1.00 0.00 C ATOM 67 C LEU A 5 11.457 -4.298 2.569 1.00 0.00 C ATOM 68 O LEU A 5 11.869 -5.293 1.969 1.00 0.00 O ATOM 69 CB LEU A 5 11.760 -2.054 1.510 1.00 0.00 C ATOM 70 CG LEU A 5 12.067 -2.621 0.113 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.012 -2.133 -0.879 1.00 0.00 C ATOM 72 CD2 LEU A 5 13.450 -2.152 -0.357 1.00 0.00 C ATOM 0 H LEU A 5 13.874 -4.200 1.947 1.00 0.00 H new ATOM 0 HA LEU A 5 12.156 -2.537 3.568 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.686 -1.906 1.622 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.230 -1.077 1.625 1.00 0.00 H new ATOM 0 HG LEU A 5 12.054 -3.710 0.165 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.230 -2.535 -1.869 1.00 0.00 H new ATOM 0 HD12 LEU A 5 10.027 -2.472 -0.558 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.026 -1.044 -0.919 1.00 0.00 H new ATOM 0 HD21 LEU A 5 13.656 -2.560 -1.347 1.00 0.00 H new ATOM 0 HD22 LEU A 5 13.469 -1.063 -0.402 1.00 0.00 H new ATOM 0 HD23 LEU A 5 14.209 -2.499 0.343 1.00 0.00 H new ATOM 84 N CYS A 6 10.303 -4.273 3.229 1.00 0.00 N ATOM 85 CA CYS A 6 9.434 -5.448 3.286 1.00 0.00 C ATOM 86 C CYS A 6 8.107 -5.186 2.590 1.00 0.00 C ATOM 87 O CYS A 6 7.194 -4.594 3.167 1.00 0.00 O ATOM 88 CB CYS A 6 9.180 -5.840 4.741 1.00 0.00 C ATOM 89 SG CYS A 6 10.683 -6.564 5.443 1.00 0.00 S ATOM 0 H CYS A 6 9.948 -3.458 3.730 1.00 0.00 H new ATOM 0 HA CYS A 6 9.938 -6.264 2.769 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.882 -4.964 5.318 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.359 -6.554 4.798 1.00 0.00 H new ATOM 94 N TYR A 7 8.003 -5.648 1.350 1.00 0.00 N ATOM 95 CA TYR A 7 6.778 -5.478 0.581 1.00 0.00 C ATOM 96 C TYR A 7 5.651 -6.285 1.216 1.00 0.00 C ATOM 97 O TYR A 7 5.660 -7.516 1.167 1.00 0.00 O ATOM 98 CB TYR A 7 6.995 -5.952 -0.859 1.00 0.00 C ATOM 99 CG TYR A 7 7.724 -4.883 -1.633 1.00 0.00 C ATOM 100 CD1 TYR A 7 7.100 -3.656 -1.880 1.00 0.00 C ATOM 101 CD2 TYR A 7 9.022 -5.117 -2.101 1.00 0.00 C ATOM 102 CE1 TYR A 7 7.773 -2.662 -2.596 1.00 0.00 C ATOM 103 CE2 TYR A 7 9.695 -4.125 -2.816 1.00 0.00 C ATOM 104 CZ TYR A 7 9.072 -2.897 -3.066 1.00 0.00 C ATOM 105 OH TYR A 7 9.737 -1.915 -3.773 1.00 0.00 O ATOM 0 H TYR A 7 8.748 -6.141 0.858 1.00 0.00 H new ATOM 0 HA TYR A 7 6.509 -4.422 0.576 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.570 -6.878 -0.866 1.00 0.00 H new ATOM 0 HB3 TYR A 7 6.037 -6.169 -1.331 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.099 -3.477 -1.518 1.00 0.00 H new ATOM 0 HD2 TYR A 7 9.503 -6.065 -1.909 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.292 -1.714 -2.787 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.697 -4.305 -3.176 1.00 0.00 H new ATOM 0 HH TYR A 7 10.627 -2.239 -4.025 1.00 0.00 H new ATOM 115 N CYS A 8 4.688 -5.591 1.817 1.00 0.00 N ATOM 116 CA CYS A 8 3.562 -6.261 2.463 1.00 0.00 C ATOM 117 C CYS A 8 2.283 -6.066 1.657 1.00 0.00 C ATOM 118 O CYS A 8 1.916 -4.943 1.314 1.00 0.00 O ATOM 119 CB CYS A 8 3.372 -5.713 3.878 1.00 0.00 C ATOM 120 SG CYS A 8 4.512 -6.555 5.007 1.00 0.00 S ATOM 0 H CYS A 8 4.664 -4.573 1.870 1.00 0.00 H new ATOM 0 HA CYS A 8 3.779 -7.328 2.515 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.556 -4.639 3.892 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.343 -5.864 4.203 1.00 0.00 H new ATOM 125 N ARG A 9 1.609 -7.173 1.357 1.00 0.00 N ATOM 126 CA ARG A 9 0.370 -7.121 0.590 1.00 0.00 C ATOM 127 C ARG A 9 -0.362 -8.458 0.679 1.00 0.00 C ATOM 128 O ARG A 9 0.162 -9.428 1.228 1.00 0.00 O ATOM 129 CB ARG A 9 0.682 -6.789 -0.879 1.00 0.00 C ATOM 130 CG ARG A 9 0.135 -5.401 -1.238 1.00 0.00 C ATOM 131 CD ARG A 9 -1.394 -5.443 -1.346 1.00 0.00 C ATOM 132 NE ARG A 9 -1.815 -6.563 -2.184 1.00 0.00 N ATOM 133 CZ ARG A 9 -2.935 -6.506 -2.902 1.00 0.00 C ATOM 134 NH1 ARG A 9 -3.684 -5.440 -2.863 1.00 0.00 N ATOM 135 NH2 ARG A 9 -3.283 -7.521 -3.645 1.00 0.00 N ATOM 0 H ARG A 9 1.899 -8.112 1.632 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.271 -6.343 1.005 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.759 -6.817 -1.045 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.239 -7.542 -1.531 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.433 -4.678 -0.479 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.564 -5.067 -2.183 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.833 -5.539 -0.353 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.761 -4.507 -1.767 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.240 -7.405 -2.220 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.413 -4.647 -2.282 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.541 -5.399 -3.414 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.697 -8.356 -3.675 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.140 -7.480 -4.196 1.00 0.00 H new ATOM 149 N ARG A 10 -1.573 -8.502 0.135 1.00 0.00 N ATOM 150 CA ARG A 10 -2.366 -9.726 0.160 1.00 0.00 C ATOM 151 C ARG A 10 -2.325 -10.359 1.550 1.00 0.00 C ATOM 152 O ARG A 10 -2.731 -9.737 2.532 1.00 0.00 O ATOM 153 CB ARG A 10 -1.829 -10.710 -0.886 1.00 0.00 C ATOM 154 CG ARG A 10 -2.871 -11.801 -1.151 1.00 0.00 C ATOM 155 CD ARG A 10 -2.208 -12.993 -1.852 1.00 0.00 C ATOM 156 NE ARG A 10 -3.101 -13.541 -2.866 1.00 0.00 N ATOM 157 CZ ARG A 10 -3.226 -12.963 -4.056 1.00 0.00 C ATOM 158 NH1 ARG A 10 -2.541 -11.888 -4.334 1.00 0.00 N ATOM 159 NH2 ARG A 10 -4.034 -13.472 -4.946 1.00 0.00 N ATOM 0 H ARG A 10 -2.024 -7.712 -0.325 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.402 -9.482 -0.077 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.598 -10.182 -1.811 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.900 -11.159 -0.534 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.320 -12.124 -0.212 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.676 -11.405 -1.770 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.272 -12.678 -2.313 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.960 -13.763 -1.121 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.639 -14.382 -2.658 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.910 -11.491 -3.638 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.637 -11.444 -5.247 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.569 -14.313 -4.728 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.131 -13.029 -5.860 1.00 0.00 H new ATOM 173 N ARG A 11 -1.836 -11.598 1.631 1.00 0.00 N ATOM 174 CA ARG A 11 -1.753 -12.299 2.913 1.00 0.00 C ATOM 175 C ARG A 11 -0.318 -12.727 3.207 1.00 0.00 C ATOM 176 O ARG A 11 -0.084 -13.827 3.707 1.00 0.00 O ATOM 177 CB ARG A 11 -2.653 -13.536 2.888 1.00 0.00 C ATOM 178 CG ARG A 11 -2.366 -14.362 1.624 1.00 0.00 C ATOM 179 CD ARG A 11 -2.372 -15.854 1.966 1.00 0.00 C ATOM 180 NE ARG A 11 -1.133 -16.220 2.642 1.00 0.00 N ATOM 181 CZ ARG A 11 -0.679 -17.470 2.615 1.00 0.00 C ATOM 182 NH1 ARG A 11 -1.346 -18.393 1.977 1.00 0.00 N ATOM 183 NH2 ARG A 11 0.434 -17.772 3.226 1.00 0.00 N ATOM 0 H ARG A 11 -1.495 -12.132 0.832 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.084 -11.616 3.696 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.479 -14.142 3.777 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.701 -13.236 2.907 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.117 -14.151 0.863 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.400 -14.079 1.206 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.225 -16.085 2.604 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.486 -16.443 1.056 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.606 -15.506 3.144 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.215 -18.156 1.499 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.998 -19.352 1.956 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.955 -17.050 3.724 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.783 -18.730 3.206 1.00 0.00 H new ATOM 197 N PHE A 12 0.639 -11.858 2.896 1.00 0.00 N ATOM 198 CA PHE A 12 2.044 -12.172 3.139 1.00 0.00 C ATOM 199 C PHE A 12 2.928 -10.956 2.874 1.00 0.00 C ATOM 200 O PHE A 12 2.452 -9.909 2.430 1.00 0.00 O ATOM 201 CB PHE A 12 2.483 -13.342 2.251 1.00 0.00 C ATOM 202 CG PHE A 12 2.839 -12.840 0.867 1.00 0.00 C ATOM 203 CD1 PHE A 12 1.919 -12.074 0.142 1.00 0.00 C ATOM 204 CD2 PHE A 12 4.089 -13.142 0.310 1.00 0.00 C ATOM 205 CE1 PHE A 12 2.246 -11.611 -1.137 1.00 0.00 C ATOM 206 CE2 PHE A 12 4.416 -12.678 -0.969 1.00 0.00 C ATOM 207 CZ PHE A 12 3.495 -11.911 -1.693 1.00 0.00 C ATOM 0 H PHE A 12 0.471 -10.942 2.480 1.00 0.00 H new ATOM 0 HA PHE A 12 2.154 -12.455 4.186 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.342 -13.844 2.696 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.682 -14.079 2.184 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.956 -11.840 0.570 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.800 -13.733 0.868 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.534 -11.022 -1.696 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.379 -12.912 -1.398 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.748 -11.551 -2.679 1.00 0.00 H new ATOM 217 N CYS A 13 4.222 -11.106 3.149 1.00 0.00 N ATOM 218 CA CYS A 13 5.175 -10.021 2.936 1.00 0.00 C ATOM 219 C CYS A 13 6.468 -10.555 2.328 1.00 0.00 C ATOM 220 O CYS A 13 6.741 -11.754 2.382 1.00 0.00 O ATOM 221 CB CYS A 13 5.481 -9.325 4.265 1.00 0.00 C ATOM 222 SG CYS A 13 3.990 -8.504 4.881 1.00 0.00 S ATOM 0 H CYS A 13 4.632 -11.964 3.518 1.00 0.00 H new ATOM 0 HA CYS A 13 4.732 -9.304 2.245 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.835 -10.053 4.995 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.280 -8.596 4.129 1.00 0.00 H new ATOM 227 N VAL A 14 7.261 -9.656 1.748 1.00 0.00 N ATOM 228 CA VAL A 14 8.526 -10.049 1.130 1.00 0.00 C ATOM 229 C VAL A 14 9.617 -9.032 1.446 1.00 0.00 C ATOM 230 O VAL A 14 9.488 -7.849 1.127 1.00 0.00 O ATOM 231 CB VAL A 14 8.352 -10.159 -0.386 1.00 0.00 C ATOM 232 CG1 VAL A 14 9.665 -10.619 -1.019 1.00 0.00 C ATOM 233 CG2 VAL A 14 7.251 -11.174 -0.700 1.00 0.00 C ATOM 0 H VAL A 14 7.053 -8.659 1.693 1.00 0.00 H new ATOM 0 HA VAL A 14 8.821 -11.017 1.534 1.00 0.00 H new ATOM 0 HB VAL A 14 8.076 -9.186 -0.791 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.540 -10.697 -2.099 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.450 -9.896 -0.796 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.943 -11.592 -0.614 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.126 -11.253 -1.780 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.527 -12.147 -0.294 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.314 -10.846 -0.250 1.00 0.00 H new ATOM 243 N CYS A 15 10.694 -9.497 2.077 1.00 0.00 N ATOM 244 CA CYS A 15 11.806 -8.620 2.436 1.00 0.00 C ATOM 245 C CYS A 15 13.049 -8.958 1.621 1.00 0.00 C ATOM 246 O CYS A 15 13.410 -10.125 1.477 1.00 0.00 O ATOM 247 CB CYS A 15 12.120 -8.758 3.928 1.00 0.00 C ATOM 248 SG CYS A 15 10.604 -8.506 4.887 1.00 0.00 S ATOM 0 H CYS A 15 10.820 -10.472 2.349 1.00 0.00 H new ATOM 0 HA CYS A 15 11.514 -7.593 2.217 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.534 -9.745 4.134 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.875 -8.028 4.221 1.00 0.00 H new ATOM 253 N VAL A 16 13.698 -7.925 1.090 1.00 0.00 N ATOM 254 CA VAL A 16 14.901 -8.119 0.289 1.00 0.00 C ATOM 255 C VAL A 16 16.150 -7.905 1.138 1.00 0.00 C ATOM 256 O VAL A 16 16.000 -7.594 2.309 1.00 0.00 O ATOM 257 CB VAL A 16 14.908 -7.140 -0.886 1.00 0.00 C ATOM 258 CG1 VAL A 16 13.766 -7.482 -1.846 1.00 0.00 C ATOM 259 CG2 VAL A 16 14.722 -5.713 -0.363 1.00 0.00 C ATOM 260 OXT VAL A 16 17.237 -8.053 0.607 1.00 0.00 O ATOM 0 H VAL A 16 13.413 -6.952 1.199 1.00 0.00 H new ATOM 0 HA VAL A 16 14.903 -9.141 -0.089 1.00 0.00 H new ATOM 0 HB VAL A 16 15.859 -7.215 -1.413 1.00 0.00 H new ATOM 0 HG11 VAL A 16 13.772 -6.783 -2.683 1.00 0.00 H new ATOM 0 HG12 VAL A 16 13.897 -8.497 -2.220 1.00 0.00 H new ATOM 0 HG13 VAL A 16 12.814 -7.409 -1.320 1.00 0.00 H new ATOM 0 HG21 VAL A 16 14.727 -5.015 -1.200 1.00 0.00 H new ATOM 0 HG22 VAL A 16 13.771 -5.640 0.165 1.00 0.00 H new ATOM 0 HG23 VAL A 16 15.535 -5.467 0.319 1.00 0.00 H new TER 270 VAL A 16