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 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 25.786 -0.701 -0.045 1.00 0.00 N ATOM 2 CA ARG A 1 25.282 0.682 0.184 1.00 0.00 C ATOM 3 C ARG A 1 24.374 0.696 1.411 1.00 0.00 C ATOM 4 O ARG A 1 24.846 0.820 2.541 1.00 0.00 O ATOM 5 CB ARG A 1 24.507 1.151 -1.048 1.00 0.00 C ATOM 6 CG ARG A 1 24.016 2.584 -0.828 1.00 0.00 C ATOM 7 CD ARG A 1 23.658 3.214 -2.173 1.00 0.00 C ATOM 8 NE ARG A 1 24.818 3.208 -3.058 1.00 0.00 N ATOM 9 CZ ARG A 1 24.735 3.670 -4.301 1.00 0.00 C ATOM 10 NH1 ARG A 1 23.603 4.141 -4.750 1.00 0.00 N ATOM 11 NH2 ARG A 1 25.786 3.651 -5.077 1.00 0.00 N ATOM 0 H1 ARG A 1 26.405 -0.711 -0.881 1.00 0.00 H new ATOM 0 H2 ARG A 1 26.323 -1.017 0.787 1.00 0.00 H new ATOM 0 H3 ARG A 1 24.982 -1.342 -0.202 1.00 0.00 H new ATOM 0 HA ARG A 1 26.122 1.356 0.355 1.00 0.00 H new ATOM 0 HB2 ARG A 1 25.145 1.105 -1.931 1.00 0.00 H new ATOM 0 HB3 ARG A 1 23.660 0.489 -1.232 1.00 0.00 H new ATOM 0 HG2 ARG A 1 23.146 2.584 -0.171 1.00 0.00 H new ATOM 0 HG3 ARG A 1 24.789 3.172 -0.333 1.00 0.00 H new ATOM 0 HD2 ARG A 1 22.838 2.664 -2.633 1.00 0.00 H new ATOM 0 HD3 ARG A 1 23.311 4.236 -2.023 1.00 0.00 H new ATOM 0 HE ARG A 1 25.707 2.843 -2.717 1.00 0.00 H new ATOM 0 HH11 ARG A 1 22.781 4.155 -4.146 1.00 0.00 H new ATOM 0 HH12 ARG A 1 23.541 4.495 -5.704 1.00 0.00 H new ATOM 0 HH21 ARG A 1 26.671 3.281 -4.729 1.00 0.00 H new ATOM 0 HH22 ARG A 1 25.722 4.006 -6.031 1.00 0.00 H new ATOM 27 N GLY A 2 23.071 0.565 1.182 1.00 0.00 N ATOM 28 CA GLY A 2 22.110 0.563 2.278 1.00 0.00 C ATOM 29 C GLY A 2 20.693 0.785 1.761 1.00 0.00 C ATOM 30 O GLY A 2 20.383 1.841 1.209 1.00 0.00 O ATOM 0 H GLY A 2 22.659 0.460 0.255 1.00 0.00 H new ATOM 0 HA2 GLY A 2 22.162 -0.387 2.811 1.00 0.00 H new ATOM 0 HA3 GLY A 2 22.367 1.344 2.993 1.00 0.00 H new ATOM 34 N GLY A 3 19.839 -0.215 1.943 1.00 0.00 N ATOM 35 CA GLY A 3 18.456 -0.116 1.489 1.00 0.00 C ATOM 36 C GLY A 3 17.713 -1.424 1.728 1.00 0.00 C ATOM 37 O GLY A 3 18.144 -2.487 1.279 1.00 0.00 O ATOM 0 H GLY A 3 20.076 -1.097 2.398 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.953 0.695 2.016 1.00 0.00 H new ATOM 0 HA3 GLY A 3 18.434 0.131 0.428 1.00 0.00 H new ATOM 41 N ARG A 4 16.591 -1.340 2.439 1.00 0.00 N ATOM 42 CA ARG A 4 15.792 -2.525 2.732 1.00 0.00 C ATOM 43 C ARG A 4 14.307 -2.172 2.775 1.00 0.00 C ATOM 44 O ARG A 4 13.885 -1.315 3.551 1.00 0.00 O ATOM 45 CB ARG A 4 16.216 -3.120 4.078 1.00 0.00 C ATOM 46 CG ARG A 4 17.553 -3.852 3.917 1.00 0.00 C ATOM 47 CD ARG A 4 17.971 -4.458 5.257 1.00 0.00 C ATOM 48 NE ARG A 4 18.552 -3.432 6.116 1.00 0.00 N ATOM 49 CZ ARG A 4 18.748 -3.652 7.412 1.00 0.00 C ATOM 50 NH1 ARG A 4 18.415 -4.799 7.937 1.00 0.00 N ATOM 51 NH2 ARG A 4 19.273 -2.719 8.159 1.00 0.00 N ATOM 0 H ARG A 4 16.218 -0.471 2.820 1.00 0.00 H new ATOM 0 HA ARG A 4 15.958 -3.258 1.942 1.00 0.00 H new ATOM 0 HB2 ARG A 4 16.310 -2.330 4.823 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.453 -3.810 4.439 1.00 0.00 H new ATOM 0 HG2 ARG A 4 17.462 -4.636 3.165 1.00 0.00 H new ATOM 0 HG3 ARG A 4 18.318 -3.160 3.565 1.00 0.00 H new ATOM 0 HD2 ARG A 4 17.106 -4.906 5.747 1.00 0.00 H new ATOM 0 HD3 ARG A 4 18.694 -5.257 5.093 1.00 0.00 H new ATOM 0 HE ARG A 4 18.812 -2.531 5.715 1.00 0.00 H new ATOM 0 HH11 ARG A 4 18.004 -5.527 7.353 1.00 0.00 H new ATOM 0 HH12 ARG A 4 18.566 -4.968 8.932 1.00 0.00 H new ATOM 0 HH21 ARG A 4 19.532 -1.822 7.748 1.00 0.00 H new ATOM 0 HH22 ARG A 4 19.424 -2.887 9.154 1.00 0.00 H new ATOM 65 N LEU A 5 13.522 -2.841 1.936 1.00 0.00 N ATOM 66 CA LEU A 5 12.082 -2.600 1.879 1.00 0.00 C ATOM 67 C LEU A 5 11.332 -3.920 2.017 1.00 0.00 C ATOM 68 O LEU A 5 11.827 -4.967 1.602 1.00 0.00 O ATOM 69 CB LEU A 5 11.712 -1.922 0.551 1.00 0.00 C ATOM 70 CG LEU A 5 12.706 -2.335 -0.547 1.00 0.00 C ATOM 71 CD1 LEU A 5 12.002 -2.330 -1.906 1.00 0.00 C ATOM 72 CD2 LEU A 5 13.879 -1.347 -0.580 1.00 0.00 C ATOM 0 H LEU A 5 13.857 -3.553 1.287 1.00 0.00 H new ATOM 0 HA LEU A 5 11.800 -1.941 2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.700 -2.202 0.260 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.721 -0.839 0.672 1.00 0.00 H new ATOM 0 HG LEU A 5 13.080 -3.336 -0.333 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.708 -2.623 -2.683 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.170 -3.034 -1.887 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.625 -1.329 -2.117 1.00 0.00 H new ATOM 0 HD21 LEU A 5 14.582 -1.642 -1.359 1.00 0.00 H new ATOM 0 HD22 LEU A 5 13.505 -0.345 -0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 5 14.385 -1.351 0.385 1.00 0.00 H new ATOM 84 N CYS A 6 10.138 -3.866 2.608 1.00 0.00 N ATOM 85 CA CYS A 6 9.339 -5.074 2.801 1.00 0.00 C ATOM 86 C CYS A 6 7.931 -4.899 2.248 1.00 0.00 C ATOM 87 O CYS A 6 7.090 -4.235 2.855 1.00 0.00 O ATOM 88 CB CYS A 6 9.261 -5.414 4.290 1.00 0.00 C ATOM 89 SG CYS A 6 10.893 -5.934 4.874 1.00 0.00 S ATOM 0 H CYS A 6 9.708 -3.010 2.957 1.00 0.00 H new ATOM 0 HA CYS A 6 9.824 -5.887 2.260 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.920 -4.547 4.855 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.533 -6.208 4.455 1.00 0.00 H new ATOM 94 N TYR A 7 7.677 -5.517 1.100 1.00 0.00 N ATOM 95 CA TYR A 7 6.362 -5.441 0.481 1.00 0.00 C ATOM 96 C TYR A 7 5.396 -6.374 1.202 1.00 0.00 C ATOM 97 O TYR A 7 5.782 -7.458 1.638 1.00 0.00 O ATOM 98 CB TYR A 7 6.448 -5.836 -0.994 1.00 0.00 C ATOM 99 CG TYR A 7 7.078 -4.706 -1.769 1.00 0.00 C ATOM 100 CD1 TYR A 7 6.417 -3.479 -1.868 1.00 0.00 C ATOM 101 CD2 TYR A 7 8.321 -4.885 -2.380 1.00 0.00 C ATOM 102 CE1 TYR A 7 6.998 -2.429 -2.580 1.00 0.00 C ATOM 103 CE2 TYR A 7 8.907 -3.834 -3.092 1.00 0.00 C ATOM 104 CZ TYR A 7 8.246 -2.604 -3.193 1.00 0.00 C ATOM 105 OH TYR A 7 8.823 -1.565 -3.893 1.00 0.00 O ATOM 0 H TYR A 7 8.360 -6.072 0.584 1.00 0.00 H new ATOM 0 HA TYR A 7 6.000 -4.416 0.554 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.039 -6.745 -1.106 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.454 -6.052 -1.385 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.456 -3.343 -1.393 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.829 -5.835 -2.303 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.486 -1.481 -2.659 1.00 0.00 H new ATOM 0 HE2 TYR A 7 9.869 -3.971 -3.564 1.00 0.00 H new ATOM 0 HH TYR A 7 9.687 -1.854 -4.254 1.00 0.00 H new ATOM 115 N CYS A 8 4.143 -5.947 1.331 1.00 0.00 N ATOM 116 CA CYS A 8 3.137 -6.760 2.011 1.00 0.00 C ATOM 117 C CYS A 8 1.786 -6.648 1.311 1.00 0.00 C ATOM 118 O CYS A 8 1.208 -5.564 1.217 1.00 0.00 O ATOM 119 CB CYS A 8 3.012 -6.315 3.476 1.00 0.00 C ATOM 120 SG CYS A 8 3.241 -7.741 4.570 1.00 0.00 S ATOM 0 H CYS A 8 3.802 -5.053 0.978 1.00 0.00 H new ATOM 0 HA CYS A 8 3.453 -7.803 1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.756 -5.551 3.699 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.033 -5.866 3.648 1.00 0.00 H new ATOM 125 N ARG A 9 1.286 -7.783 0.830 1.00 0.00 N ATOM 126 CA ARG A 9 -0.002 -7.821 0.143 1.00 0.00 C ATOM 127 C ARG A 9 -0.862 -8.947 0.705 1.00 0.00 C ATOM 128 O ARG A 9 -0.351 -10.006 1.074 1.00 0.00 O ATOM 129 CB ARG A 9 0.209 -8.037 -1.359 1.00 0.00 C ATOM 130 CG ARG A 9 1.071 -6.901 -1.937 1.00 0.00 C ATOM 131 CD ARG A 9 0.359 -6.270 -3.135 1.00 0.00 C ATOM 132 NE ARG A 9 -0.908 -5.683 -2.717 1.00 0.00 N ATOM 133 CZ ARG A 9 -0.949 -4.519 -2.077 1.00 0.00 C ATOM 134 NH1 ARG A 9 0.159 -3.880 -1.810 1.00 0.00 N ATOM 135 NH2 ARG A 9 -2.095 -4.014 -1.711 1.00 0.00 N ATOM 0 H ARG A 9 1.752 -8.687 0.903 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.510 -6.869 0.300 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.694 -8.997 -1.532 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.754 -8.070 -1.869 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.255 -6.146 -1.172 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.043 -7.289 -2.242 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.993 -5.504 -3.582 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.183 -7.025 -3.901 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.779 -6.174 -2.919 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.056 -4.275 -2.093 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.127 -2.987 -1.319 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.961 -4.513 -1.916 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.125 -3.121 -1.220 1.00 0.00 H new ATOM 149 N ARG A 10 -2.169 -8.714 0.773 1.00 0.00 N ATOM 150 CA ARG A 10 -3.082 -9.721 1.298 1.00 0.00 C ATOM 151 C ARG A 10 -2.550 -10.287 2.610 1.00 0.00 C ATOM 152 O ARG A 10 -2.639 -9.643 3.655 1.00 0.00 O ATOM 153 CB ARG A 10 -3.254 -10.852 0.280 1.00 0.00 C ATOM 154 CG ARG A 10 -4.134 -10.373 -0.876 1.00 0.00 C ATOM 155 CD ARG A 10 -4.109 -11.409 -2.002 1.00 0.00 C ATOM 156 NE ARG A 10 -5.197 -11.163 -2.940 1.00 0.00 N ATOM 157 CZ ARG A 10 -6.458 -11.431 -2.616 1.00 0.00 C ATOM 158 NH1 ARG A 10 -6.740 -11.924 -1.441 1.00 0.00 N ATOM 159 NH2 ARG A 10 -7.415 -11.200 -3.473 1.00 0.00 N ATOM 0 H ARG A 10 -2.615 -7.847 0.475 1.00 0.00 H new ATOM 0 HA ARG A 10 -4.049 -9.252 1.482 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.281 -11.167 -0.097 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.706 -11.720 0.759 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.156 -10.222 -0.530 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.777 -9.411 -1.245 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.153 -11.366 -2.524 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.199 -12.412 -1.585 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.987 -10.778 -3.861 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.993 -12.104 -0.771 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.708 -12.129 -1.193 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.195 -10.814 -4.391 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.383 -11.406 -3.225 1.00 0.00 H new ATOM 173 N ARG A 11 -1.991 -11.494 2.548 1.00 0.00 N ATOM 174 CA ARG A 11 -1.440 -12.140 3.737 1.00 0.00 C ATOM 175 C ARG A 11 -0.059 -12.715 3.440 1.00 0.00 C ATOM 176 O ARG A 11 0.213 -13.880 3.730 1.00 0.00 O ATOM 177 CB ARG A 11 -2.369 -13.267 4.206 1.00 0.00 C ATOM 178 CG ARG A 11 -3.661 -12.679 4.802 1.00 0.00 C ATOM 179 CD ARG A 11 -4.762 -12.651 3.737 1.00 0.00 C ATOM 180 NE ARG A 11 -4.971 -13.989 3.195 1.00 0.00 N ATOM 181 CZ ARG A 11 -6.136 -14.341 2.659 1.00 0.00 C ATOM 182 NH1 ARG A 11 -7.117 -13.480 2.607 1.00 0.00 N ATOM 183 NH2 ARG A 11 -6.299 -15.546 2.184 1.00 0.00 N ATOM 0 H ARG A 11 -1.908 -12.042 1.692 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.354 -11.391 4.524 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.611 -13.921 3.368 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.862 -13.879 4.952 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.983 -13.277 5.655 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.475 -11.671 5.172 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.689 -12.278 4.172 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.486 -11.965 2.936 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.210 -14.667 3.228 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.989 -12.538 2.977 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.011 -13.749 2.196 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.533 -16.218 2.224 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.193 -15.816 1.773 1.00 0.00 H new ATOM 197 N PHE A 12 0.808 -11.892 2.860 1.00 0.00 N ATOM 198 CA PHE A 12 2.160 -12.333 2.529 1.00 0.00 C ATOM 199 C PHE A 12 3.112 -11.141 2.482 1.00 0.00 C ATOM 200 O PHE A 12 2.791 -10.101 1.905 1.00 0.00 O ATOM 201 CB PHE A 12 2.158 -13.046 1.172 1.00 0.00 C ATOM 202 CG PHE A 12 3.382 -13.927 1.056 1.00 0.00 C ATOM 203 CD1 PHE A 12 3.469 -15.101 1.812 1.00 0.00 C ATOM 204 CD2 PHE A 12 4.426 -13.568 0.196 1.00 0.00 C ATOM 205 CE1 PHE A 12 4.601 -15.920 1.706 1.00 0.00 C ATOM 206 CE2 PHE A 12 5.559 -14.385 0.091 1.00 0.00 C ATOM 207 CZ PHE A 12 5.645 -15.561 0.847 1.00 0.00 C ATOM 0 H PHE A 12 0.603 -10.924 2.611 1.00 0.00 H new ATOM 0 HA PHE A 12 2.500 -13.024 3.300 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.255 -13.647 1.068 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.148 -12.313 0.365 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.664 -15.376 2.477 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.358 -12.661 -0.387 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.667 -16.828 2.287 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.365 -14.108 -0.572 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.518 -16.191 0.767 1.00 0.00 H new ATOM 217 N CYS A 13 4.284 -11.296 3.095 1.00 0.00 N ATOM 218 CA CYS A 13 5.278 -10.226 3.121 1.00 0.00 C ATOM 219 C CYS A 13 6.597 -10.704 2.515 1.00 0.00 C ATOM 220 O CYS A 13 6.920 -11.890 2.567 1.00 0.00 O ATOM 221 CB CYS A 13 5.501 -9.759 4.568 1.00 0.00 C ATOM 222 SG CYS A 13 5.247 -7.967 4.678 1.00 0.00 S ATOM 0 H CYS A 13 4.567 -12.148 3.578 1.00 0.00 H new ATOM 0 HA CYS A 13 4.909 -9.390 2.527 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.813 -10.275 5.237 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.510 -10.013 4.891 1.00 0.00 H new ATOM 227 N VAL A 14 7.353 -9.770 1.941 1.00 0.00 N ATOM 228 CA VAL A 14 8.635 -10.111 1.326 1.00 0.00 C ATOM 229 C VAL A 14 9.601 -8.935 1.403 1.00 0.00 C ATOM 230 O VAL A 14 9.228 -7.796 1.118 1.00 0.00 O ATOM 231 CB VAL A 14 8.423 -10.502 -0.138 1.00 0.00 C ATOM 232 CG1 VAL A 14 9.776 -10.783 -0.794 1.00 0.00 C ATOM 233 CG2 VAL A 14 7.552 -11.758 -0.210 1.00 0.00 C ATOM 0 H VAL A 14 7.104 -8.782 1.889 1.00 0.00 H new ATOM 0 HA VAL A 14 9.063 -10.952 1.871 1.00 0.00 H new ATOM 0 HB VAL A 14 7.928 -9.685 -0.663 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.624 -11.061 -1.837 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.397 -9.889 -0.744 1.00 0.00 H new ATOM 0 HG13 VAL A 14 10.272 -11.599 -0.269 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.401 -12.037 -1.253 1.00 0.00 H new ATOM 0 HG22 VAL A 14 8.047 -12.575 0.316 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.587 -11.559 0.256 1.00 0.00 H new ATOM 243 N CYS A 15 10.844 -9.218 1.791 1.00 0.00 N ATOM 244 CA CYS A 15 11.863 -8.175 1.907 1.00 0.00 C ATOM 245 C CYS A 15 13.037 -8.453 0.976 1.00 0.00 C ATOM 246 O CYS A 15 13.291 -9.600 0.607 1.00 0.00 O ATOM 247 CB CYS A 15 12.364 -8.095 3.351 1.00 0.00 C ATOM 248 SG CYS A 15 10.955 -7.912 4.472 1.00 0.00 S ATOM 0 H CYS A 15 11.169 -10.155 2.029 1.00 0.00 H new ATOM 0 HA CYS A 15 11.411 -7.225 1.622 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.927 -8.994 3.602 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.044 -7.251 3.465 1.00 0.00 H new ATOM 253 N VAL A 16 13.749 -7.394 0.598 1.00 0.00 N ATOM 254 CA VAL A 16 14.896 -7.536 -0.293 1.00 0.00 C ATOM 255 C VAL A 16 16.108 -8.059 0.472 1.00 0.00 C ATOM 256 O VAL A 16 16.151 -7.868 1.676 1.00 0.00 O ATOM 257 CB VAL A 16 15.234 -6.186 -0.926 1.00 0.00 C ATOM 258 CG1 VAL A 16 14.022 -5.667 -1.700 1.00 0.00 C ATOM 259 CG2 VAL A 16 15.604 -5.188 0.173 1.00 0.00 C ATOM 260 OXT VAL A 16 16.975 -8.640 -0.157 1.00 0.00 O ATOM 0 H VAL A 16 13.554 -6.437 0.892 1.00 0.00 H new ATOM 0 HA VAL A 16 14.639 -8.250 -1.075 1.00 0.00 H new ATOM 0 HB VAL A 16 16.076 -6.305 -1.609 1.00 0.00 H new ATOM 0 HG11 VAL A 16 14.263 -4.705 -2.151 1.00 0.00 H new ATOM 0 HG12 VAL A 16 13.758 -6.379 -2.482 1.00 0.00 H new ATOM 0 HG13 VAL A 16 13.179 -5.547 -1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 16 15.845 -4.225 -0.276 1.00 0.00 H new ATOM 0 HG22 VAL A 16 14.762 -5.069 0.855 1.00 0.00 H new ATOM 0 HG23 VAL A 16 16.468 -5.558 0.724 1.00 0.00 H new TER 270 VAL A 16