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+ -158:sc=0.000319 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 24.528 3.233 -0.519 1.00 0.00 N ATOM 2 CA ARG A 1 23.254 3.207 -1.294 1.00 0.00 C ATOM 3 C ARG A 1 22.352 2.105 -0.745 1.00 0.00 C ATOM 4 O ARG A 1 22.193 1.968 0.467 1.00 0.00 O ATOM 5 CB ARG A 1 23.568 2.948 -2.772 1.00 0.00 C ATOM 6 CG ARG A 1 22.405 3.441 -3.638 1.00 0.00 C ATOM 7 CD ARG A 1 22.541 2.867 -5.050 1.00 0.00 C ATOM 8 NE ARG A 1 23.877 3.129 -5.579 1.00 0.00 N ATOM 9 CZ ARG A 1 24.845 2.214 -5.519 1.00 0.00 C ATOM 10 NH1 ARG A 1 24.618 1.051 -4.973 1.00 0.00 N ATOM 11 NH2 ARG A 1 26.024 2.484 -6.008 1.00 0.00 N ATOM 0 H1 ARG A 1 24.973 4.168 -0.614 1.00 0.00 H new ATOM 0 H2 ARG A 1 24.328 3.045 0.484 1.00 0.00 H new ATOM 0 H3 ARG A 1 25.172 2.504 -0.886 1.00 0.00 H new ATOM 0 HA ARG A 1 22.741 4.164 -1.201 1.00 0.00 H new ATOM 0 HB2 ARG A 1 24.488 3.461 -3.054 1.00 0.00 H new ATOM 0 HB3 ARG A 1 23.733 1.883 -2.938 1.00 0.00 H new ATOM 0 HG2 ARG A 1 21.455 3.134 -3.199 1.00 0.00 H new ATOM 0 HG3 ARG A 1 22.402 4.530 -3.676 1.00 0.00 H new ATOM 0 HD2 ARG A 1 22.354 1.793 -5.033 1.00 0.00 H new ATOM 0 HD3 ARG A 1 21.790 3.311 -5.704 1.00 0.00 H new ATOM 0 HE ARG A 1 24.074 4.035 -6.005 1.00 0.00 H new ATOM 0 HH11 ARG A 1 23.697 0.839 -4.590 1.00 0.00 H new ATOM 0 HH12 ARG A 1 25.362 0.354 -4.929 1.00 0.00 H new ATOM 0 HH21 ARG A 1 26.203 3.393 -6.435 1.00 0.00 H new ATOM 0 HH22 ARG A 1 26.767 1.786 -5.964 1.00 0.00 H new ATOM 27 N GLY A 2 21.768 1.322 -1.645 1.00 0.00 N ATOM 28 CA GLY A 2 20.885 0.234 -1.239 1.00 0.00 C ATOM 29 C GLY A 2 19.771 0.746 -0.332 1.00 0.00 C ATOM 30 O GLY A 2 19.691 1.939 -0.041 1.00 0.00 O ATOM 0 H GLY A 2 21.888 1.419 -2.653 1.00 0.00 H new ATOM 0 HA2 GLY A 2 20.453 -0.237 -2.122 1.00 0.00 H new ATOM 0 HA3 GLY A 2 21.460 -0.531 -0.718 1.00 0.00 H new ATOM 34 N GLY A 3 18.912 -0.166 0.111 1.00 0.00 N ATOM 35 CA GLY A 3 17.804 0.200 0.986 1.00 0.00 C ATOM 36 C GLY A 3 16.961 -1.021 1.330 1.00 0.00 C ATOM 37 O GLY A 3 16.754 -1.900 0.493 1.00 0.00 O ATOM 0 H GLY A 3 18.961 -1.158 -0.120 1.00 0.00 H new ATOM 0 HA2 GLY A 3 18.190 0.650 1.900 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.182 0.951 0.499 1.00 0.00 H new ATOM 41 N ARG A 4 16.471 -1.069 2.568 1.00 0.00 N ATOM 42 CA ARG A 4 15.649 -2.190 3.010 1.00 0.00 C ATOM 43 C ARG A 4 14.172 -1.831 2.943 1.00 0.00 C ATOM 44 O ARG A 4 13.763 -0.749 3.368 1.00 0.00 O ATOM 45 CB ARG A 4 16.017 -2.580 4.447 1.00 0.00 C ATOM 46 CG ARG A 4 17.544 -2.636 4.599 1.00 0.00 C ATOM 47 CD ARG A 4 18.056 -1.318 5.188 1.00 0.00 C ATOM 48 NE ARG A 4 19.505 -1.229 5.045 1.00 0.00 N ATOM 49 CZ ARG A 4 20.243 -0.533 5.906 1.00 0.00 C ATOM 50 NH1 ARG A 4 19.672 0.092 6.901 1.00 0.00 N ATOM 51 NH2 ARG A 4 21.537 -0.474 5.757 1.00 0.00 N ATOM 0 H ARG A 4 16.628 -0.351 3.275 1.00 0.00 H new ATOM 0 HA ARG A 4 15.837 -3.034 2.346 1.00 0.00 H new ATOM 0 HB2 ARG A 4 15.599 -1.857 5.148 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.583 -3.549 4.693 1.00 0.00 H new ATOM 0 HG2 ARG A 4 17.824 -3.467 5.246 1.00 0.00 H new ATOM 0 HG3 ARG A 4 18.009 -2.816 3.630 1.00 0.00 H new ATOM 0 HD2 ARG A 4 17.581 -0.477 4.682 1.00 0.00 H new ATOM 0 HD3 ARG A 4 17.783 -1.252 6.241 1.00 0.00 H new ATOM 0 HE ARG A 4 19.961 -1.710 4.270 1.00 0.00 H new ATOM 0 HH11 ARG A 4 18.660 0.047 7.018 1.00 0.00 H new ATOM 0 HH12 ARG A 4 20.238 0.625 7.561 1.00 0.00 H new ATOM 0 HH21 ARG A 4 21.984 -0.961 4.980 1.00 0.00 H new ATOM 0 HH22 ARG A 4 22.103 0.060 6.417 1.00 0.00 H new ATOM 65 N LEU A 5 13.371 -2.747 2.411 1.00 0.00 N ATOM 66 CA LEU A 5 11.935 -2.526 2.294 1.00 0.00 C ATOM 67 C LEU A 5 11.210 -3.864 2.190 1.00 0.00 C ATOM 68 O LEU A 5 11.645 -4.759 1.462 1.00 0.00 O ATOM 69 CB LEU A 5 11.633 -1.671 1.061 1.00 0.00 C ATOM 70 CG LEU A 5 12.262 -2.307 -0.191 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.186 -3.039 -0.995 1.00 0.00 C ATOM 72 CD2 LEU A 5 12.884 -1.213 -1.067 1.00 0.00 C ATOM 0 H LEU A 5 13.691 -3.648 2.055 1.00 0.00 H new ATOM 0 HA LEU A 5 11.585 -2.000 3.182 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.555 -1.578 0.929 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.025 -0.664 1.203 1.00 0.00 H new ATOM 0 HG LEU A 5 13.032 -3.014 0.118 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.636 -3.488 -1.881 1.00 0.00 H new ATOM 0 HD12 LEU A 5 10.740 -3.820 -0.379 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.414 -2.332 -1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 5 13.329 -1.666 -1.953 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.111 -0.506 -1.370 1.00 0.00 H new ATOM 0 HD23 LEU A 5 13.654 -0.689 -0.502 1.00 0.00 H new ATOM 84 N CYS A 6 10.116 -4.001 2.935 1.00 0.00 N ATOM 85 CA CYS A 6 9.349 -5.244 2.931 1.00 0.00 C ATOM 86 C CYS A 6 7.958 -5.041 2.342 1.00 0.00 C ATOM 87 O CYS A 6 7.097 -4.408 2.953 1.00 0.00 O ATOM 88 CB CYS A 6 9.224 -5.785 4.357 1.00 0.00 C ATOM 89 SG CYS A 6 10.843 -5.748 5.170 1.00 0.00 S ATOM 0 H CYS A 6 9.743 -3.273 3.545 1.00 0.00 H new ATOM 0 HA CYS A 6 9.883 -5.961 2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.509 -5.186 4.922 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.840 -6.805 4.337 1.00 0.00 H new ATOM 94 N TYR A 7 7.742 -5.599 1.153 1.00 0.00 N ATOM 95 CA TYR A 7 6.448 -5.489 0.492 1.00 0.00 C ATOM 96 C TYR A 7 5.443 -6.423 1.156 1.00 0.00 C ATOM 97 O TYR A 7 5.652 -7.637 1.204 1.00 0.00 O ATOM 98 CB TYR A 7 6.581 -5.858 -0.985 1.00 0.00 C ATOM 99 CG TYR A 7 7.232 -4.720 -1.727 1.00 0.00 C ATOM 100 CD1 TYR A 7 6.568 -3.497 -1.843 1.00 0.00 C ATOM 101 CD2 TYR A 7 8.500 -4.887 -2.292 1.00 0.00 C ATOM 102 CE1 TYR A 7 7.170 -2.437 -2.524 1.00 0.00 C ATOM 103 CE2 TYR A 7 9.103 -3.829 -2.976 1.00 0.00 C ATOM 104 CZ TYR A 7 8.439 -2.602 -3.093 1.00 0.00 C ATOM 105 OH TYR A 7 9.033 -1.555 -3.766 1.00 0.00 O ATOM 0 H TYR A 7 8.442 -6.128 0.632 1.00 0.00 H new ATOM 0 HA TYR A 7 6.099 -4.460 0.578 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.176 -6.765 -1.093 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.599 -6.069 -1.409 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.589 -3.371 -1.406 1.00 0.00 H new ATOM 0 HD2 TYR A 7 9.013 -5.833 -2.200 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.657 -1.491 -2.612 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.082 -3.957 -3.415 1.00 0.00 H new ATOM 0 HH TYR A 7 9.911 -1.836 -4.098 1.00 0.00 H new ATOM 115 N CYS A 8 4.354 -5.857 1.670 1.00 0.00 N ATOM 116 CA CYS A 8 3.326 -6.659 2.332 1.00 0.00 C ATOM 117 C CYS A 8 2.019 -6.602 1.552 1.00 0.00 C ATOM 118 O CYS A 8 1.280 -5.619 1.621 1.00 0.00 O ATOM 119 CB CYS A 8 3.108 -6.160 3.764 1.00 0.00 C ATOM 120 SG CYS A 8 4.201 -7.066 4.887 1.00 0.00 S ATOM 0 H CYS A 8 4.160 -4.856 1.642 1.00 0.00 H new ATOM 0 HA CYS A 8 3.664 -7.695 2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.312 -5.091 3.824 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.068 -6.303 4.057 1.00 0.00 H new ATOM 125 N ARG A 9 1.744 -7.669 0.807 1.00 0.00 N ATOM 126 CA ARG A 9 0.528 -7.754 0.008 1.00 0.00 C ATOM 127 C ARG A 9 -0.382 -8.853 0.549 1.00 0.00 C ATOM 128 O ARG A 9 0.038 -9.999 0.700 1.00 0.00 O ATOM 129 CB ARG A 9 0.897 -8.055 -1.446 1.00 0.00 C ATOM 130 CG ARG A 9 -0.300 -7.781 -2.364 1.00 0.00 C ATOM 131 CD ARG A 9 0.202 -7.480 -3.774 1.00 0.00 C ATOM 132 NE ARG A 9 0.762 -6.134 -3.831 1.00 0.00 N ATOM 133 CZ ARG A 9 1.587 -5.770 -4.807 1.00 0.00 C ATOM 134 NH1 ARG A 9 1.920 -6.629 -5.733 1.00 0.00 N ATOM 135 NH2 ARG A 9 2.068 -4.558 -4.841 1.00 0.00 N ATOM 0 H ARG A 9 2.349 -8.488 0.741 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.003 -6.803 0.061 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.745 -7.440 -1.748 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.208 -9.095 -1.542 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.966 -8.644 -2.379 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.878 -6.939 -1.984 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.959 -8.209 -4.062 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.617 -7.572 -4.487 1.00 0.00 H new ATOM 0 HE ARG A 9 0.515 -5.459 -3.107 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.547 -7.578 -5.706 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.553 -6.351 -6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.811 -3.887 -4.117 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.701 -4.281 -5.591 1.00 0.00 H new ATOM 149 N ARG A 10 -1.628 -8.494 0.844 1.00 0.00 N ATOM 150 CA ARG A 10 -2.587 -9.456 1.372 1.00 0.00 C ATOM 151 C ARG A 10 -2.063 -10.078 2.665 1.00 0.00 C ATOM 152 O ARG A 10 -1.856 -9.381 3.658 1.00 0.00 O ATOM 153 CB ARG A 10 -2.854 -10.556 0.339 1.00 0.00 C ATOM 154 CG ARG A 10 -3.447 -9.932 -0.930 1.00 0.00 C ATOM 155 CD ARG A 10 -4.923 -9.568 -0.709 1.00 0.00 C ATOM 156 NE ARG A 10 -5.120 -8.137 -0.910 1.00 0.00 N ATOM 157 CZ ARG A 10 -4.865 -7.568 -2.084 1.00 0.00 C ATOM 158 NH1 ARG A 10 -4.428 -8.290 -3.079 1.00 0.00 N ATOM 159 NH2 ARG A 10 -5.051 -6.287 -2.240 1.00 0.00 N ATOM 0 H ARG A 10 -1.995 -7.549 0.727 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.519 -8.932 1.586 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.928 -11.079 0.101 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.542 -11.296 0.749 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.883 -9.040 -1.202 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.359 -10.631 -1.762 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.552 -10.130 -1.399 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.228 -9.847 0.300 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.459 -7.564 -0.137 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.282 -9.292 -2.956 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.233 -7.852 -3.979 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.392 -5.723 -1.462 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.856 -5.849 -3.140 1.00 0.00 H new ATOM 173 N ARG A 11 -1.846 -11.391 2.643 1.00 0.00 N ATOM 174 CA ARG A 11 -1.342 -12.098 3.819 1.00 0.00 C ATOM 175 C ARG A 11 0.097 -12.545 3.588 1.00 0.00 C ATOM 176 O ARG A 11 0.672 -13.268 4.403 1.00 0.00 O ATOM 177 CB ARG A 11 -2.218 -13.324 4.112 1.00 0.00 C ATOM 178 CG ARG A 11 -3.478 -12.902 4.885 1.00 0.00 C ATOM 179 CD ARG A 11 -4.513 -12.296 3.923 1.00 0.00 C ATOM 180 NE ARG A 11 -5.019 -11.038 4.463 1.00 0.00 N ATOM 181 CZ ARG A 11 -6.192 -10.546 4.074 1.00 0.00 C ATOM 182 NH1 ARG A 11 -6.917 -11.194 3.205 1.00 0.00 N ATOM 183 NH2 ARG A 11 -6.621 -9.415 4.566 1.00 0.00 N ATOM 0 H ARG A 11 -2.010 -11.984 1.830 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.374 -11.420 4.672 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.501 -13.810 3.178 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.653 -14.053 4.693 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.906 -13.765 5.395 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.216 -12.175 5.654 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.059 -12.126 2.947 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.336 -12.995 3.774 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.464 -10.528 5.150 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.585 -12.079 2.823 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.816 -10.815 2.908 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.057 -8.909 5.248 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.520 -9.038 4.268 1.00 0.00 H new ATOM 197 N PHE A 12 0.676 -12.106 2.473 1.00 0.00 N ATOM 198 CA PHE A 12 2.053 -12.463 2.138 1.00 0.00 C ATOM 199 C PHE A 12 2.961 -11.239 2.251 1.00 0.00 C ATOM 200 O PHE A 12 2.554 -10.123 1.928 1.00 0.00 O ATOM 201 CB PHE A 12 2.117 -13.026 0.709 1.00 0.00 C ATOM 202 CG PHE A 12 0.739 -13.474 0.278 1.00 0.00 C ATOM 203 CD1 PHE A 12 -0.005 -14.337 1.094 1.00 0.00 C ATOM 204 CD2 PHE A 12 0.205 -13.028 -0.938 1.00 0.00 C ATOM 205 CE1 PHE A 12 -1.281 -14.751 0.692 1.00 0.00 C ATOM 206 CE2 PHE A 12 -1.071 -13.443 -1.338 1.00 0.00 C ATOM 207 CZ PHE A 12 -1.814 -14.305 -0.522 1.00 0.00 C ATOM 0 H PHE A 12 0.216 -11.505 1.789 1.00 0.00 H new ATOM 0 HA PHE A 12 2.396 -13.223 2.840 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.494 -12.266 0.025 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.812 -13.865 0.669 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.405 -14.682 2.032 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.778 -12.363 -1.567 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.855 -15.416 1.321 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.482 -13.098 -2.275 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.798 -14.625 -0.830 1.00 0.00 H new ATOM 217 N CYS A 13 4.191 -11.457 2.710 1.00 0.00 N ATOM 218 CA CYS A 13 5.143 -10.360 2.861 1.00 0.00 C ATOM 219 C CYS A 13 6.544 -10.795 2.441 1.00 0.00 C ATOM 220 O CYS A 13 7.004 -11.880 2.796 1.00 0.00 O ATOM 221 CB CYS A 13 5.169 -9.882 4.314 1.00 0.00 C ATOM 222 SG CYS A 13 3.632 -8.994 4.687 1.00 0.00 S ATOM 0 H CYS A 13 4.549 -12.373 2.981 1.00 0.00 H new ATOM 0 HA CYS A 13 4.823 -9.542 2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.282 -10.733 4.986 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.027 -9.230 4.478 1.00 0.00 H new ATOM 227 N VAL A 14 7.217 -9.931 1.682 1.00 0.00 N ATOM 228 CA VAL A 14 8.571 -10.220 1.212 1.00 0.00 C ATOM 229 C VAL A 14 9.458 -8.993 1.394 1.00 0.00 C ATOM 230 O VAL A 14 8.983 -7.861 1.309 1.00 0.00 O ATOM 231 CB VAL A 14 8.542 -10.614 -0.265 1.00 0.00 C ATOM 232 CG1 VAL A 14 9.969 -10.852 -0.758 1.00 0.00 C ATOM 233 CG2 VAL A 14 7.723 -11.899 -0.433 1.00 0.00 C ATOM 0 H VAL A 14 6.849 -9.029 1.381 1.00 0.00 H new ATOM 0 HA VAL A 14 8.975 -11.047 1.796 1.00 0.00 H new ATOM 0 HB VAL A 14 8.086 -9.812 -0.846 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.948 -11.133 -1.811 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.553 -9.939 -0.637 1.00 0.00 H new ATOM 0 HG13 VAL A 14 10.425 -11.654 -0.178 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.701 -12.182 -1.486 1.00 0.00 H new ATOM 0 HG22 VAL A 14 8.180 -12.700 0.148 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.705 -11.730 -0.081 1.00 0.00 H new ATOM 243 N CYS A 15 10.742 -9.222 1.648 1.00 0.00 N ATOM 244 CA CYS A 15 11.677 -8.116 1.849 1.00 0.00 C ATOM 245 C CYS A 15 13.001 -8.373 1.134 1.00 0.00 C ATOM 246 O CYS A 15 13.376 -9.518 0.885 1.00 0.00 O ATOM 247 CB CYS A 15 11.920 -7.916 3.351 1.00 0.00 C ATOM 248 SG CYS A 15 12.168 -6.158 3.699 1.00 0.00 S ATOM 0 H CYS A 15 11.157 -10.151 1.719 1.00 0.00 H new ATOM 0 HA CYS A 15 11.238 -7.213 1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.070 -8.293 3.920 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.794 -8.486 3.667 1.00 0.00 H new ATOM 253 N VAL A 16 13.700 -7.289 0.804 1.00 0.00 N ATOM 254 CA VAL A 16 14.980 -7.398 0.113 1.00 0.00 C ATOM 255 C VAL A 16 14.844 -8.287 -1.121 1.00 0.00 C ATOM 256 O VAL A 16 13.736 -8.416 -1.614 1.00 0.00 O ATOM 257 CB VAL A 16 16.043 -7.975 1.054 1.00 0.00 C ATOM 258 CG1 VAL A 16 17.435 -7.525 0.602 1.00 0.00 C ATOM 259 CG2 VAL A 16 15.787 -7.476 2.479 1.00 0.00 C ATOM 260 OXT VAL A 16 15.848 -8.826 -1.552 1.00 0.00 O ATOM 0 H VAL A 16 13.404 -6.333 1.002 1.00 0.00 H new ATOM 0 HA VAL A 16 15.288 -6.401 -0.202 1.00 0.00 H new ATOM 0 HB VAL A 16 15.990 -9.063 1.031 1.00 0.00 H new ATOM 0 HG11 VAL A 16 18.187 -7.938 1.274 1.00 0.00 H new ATOM 0 HG12 VAL A 16 17.621 -7.880 -0.412 1.00 0.00 H new ATOM 0 HG13 VAL A 16 17.490 -6.437 0.621 1.00 0.00 H new ATOM 0 HG21 VAL A 16 16.543 -7.886 3.149 1.00 0.00 H new ATOM 0 HG22 VAL A 16 15.837 -6.387 2.498 1.00 0.00 H new ATOM 0 HG23 VAL A 16 14.799 -7.799 2.806 1.00 0.00 H new TER 270 VAL A 16