USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 148 hydrogens (2 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 ALA N :NH3+ 155:sc= 0.553 (180deg=0.273) USER MOD Single : A 8 TYR OH : rot 150:sc= 1.17 USER MOD Single : A 12 LYS NZ :NH3+ 174:sc= 0.0152 (180deg=-0.00713) USER MOD Single : A 20 TYR OH : rot 149:sc= 0.931 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.923 -3.187 0.168 1.00 0.00 N ATOM 2 CA ALA A 1 -7.541 -4.471 -0.444 1.00 0.00 C ATOM 3 C ALA A 1 -6.445 -5.157 0.375 1.00 0.00 C ATOM 4 O ALA A 1 -6.747 -5.765 1.399 1.00 0.00 O ATOM 5 CB ALA A 1 -7.173 -4.286 -1.922 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.317 -2.559 -0.561 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.638 -3.353 0.905 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.085 -2.742 0.593 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.400 -5.142 -0.428 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.895 -5.249 -2.351 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.029 -3.882 -2.462 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.333 -3.596 -2.004 1.00 0.00 H new ATOM 13 N LEU A 2 -5.180 -5.049 -0.053 1.00 0.00 N ATOM 14 CA LEU A 2 -4.036 -5.529 0.709 1.00 0.00 C ATOM 15 C LEU A 2 -3.827 -4.588 1.896 1.00 0.00 C ATOM 16 O LEU A 2 -3.845 -5.015 3.048 1.00 0.00 O ATOM 17 CB LEU A 2 -2.791 -5.583 -0.193 1.00 0.00 C ATOM 18 CG LEU A 2 -2.933 -6.533 -1.395 1.00 0.00 C ATOM 19 CD1 LEU A 2 -1.708 -6.384 -2.304 1.00 0.00 C ATOM 20 CD2 LEU A 2 -3.062 -7.998 -0.957 1.00 0.00 C ATOM 0 H LEU A 2 -4.928 -4.622 -0.944 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.214 -6.539 1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -2.576 -4.579 -0.559 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.934 -5.895 0.405 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.844 -6.262 -1.929 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.804 -7.055 -3.157 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.640 -5.355 -2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.807 -6.635 -1.744 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.160 -8.634 -1.837 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -2.174 -8.290 -0.396 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.944 -8.113 -0.326 1.00 0.00 H new ATOM 32 N CYS A 3 -3.655 -3.300 1.587 1.00 0.00 N ATOM 33 CA CYS A 3 -3.619 -2.190 2.524 1.00 0.00 C ATOM 34 C CYS A 3 -4.951 -1.427 2.464 1.00 0.00 C ATOM 35 O CYS A 3 -5.722 -1.629 1.524 1.00 0.00 O ATOM 36 CB CYS A 3 -2.466 -1.264 2.130 1.00 0.00 C ATOM 37 SG CYS A 3 -0.811 -1.831 2.598 1.00 0.00 S ATOM 0 H CYS A 3 -3.531 -2.994 0.622 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.470 -2.555 3.540 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.490 -1.123 1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.637 -0.287 2.583 1.00 0.00 H new ATOM 42 N PRO A 4 -5.234 -0.542 3.440 1.00 0.00 N ATOM 43 CA PRO A 4 -6.408 0.323 3.438 1.00 0.00 C ATOM 44 C PRO A 4 -6.553 1.168 2.168 1.00 0.00 C ATOM 45 O PRO A 4 -5.570 1.480 1.495 1.00 0.00 O ATOM 46 CB PRO A 4 -6.264 1.219 4.670 1.00 0.00 C ATOM 47 CG PRO A 4 -5.458 0.351 5.630 1.00 0.00 C ATOM 48 CD PRO A 4 -4.496 -0.367 4.685 1.00 0.00 C ATOM 0 HA PRO A 4 -7.311 -0.287 3.463 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.747 2.149 4.435 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.234 1.490 5.088 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.929 0.948 6.373 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.091 -0.349 6.176 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.591 0.219 4.526 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.186 -1.328 5.096 1.00 0.00 H new ATOM 56 N ALA A 5 -7.802 1.539 1.863 1.00 0.00 N ATOM 57 CA ALA A 5 -8.194 2.251 0.654 1.00 0.00 C ATOM 58 C ALA A 5 -7.425 3.558 0.453 1.00 0.00 C ATOM 59 O ALA A 5 -7.014 3.855 -0.666 1.00 0.00 O ATOM 60 CB ALA A 5 -9.701 2.518 0.691 1.00 0.00 C ATOM 0 H ALA A 5 -8.592 1.342 2.478 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.944 1.616 -0.196 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.998 3.051 -0.212 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.237 1.571 0.747 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.942 3.123 1.565 1.00 0.00 H new ATOM 66 N VAL A 6 -7.241 4.336 1.528 1.00 0.00 N ATOM 67 CA VAL A 6 -6.617 5.655 1.496 1.00 0.00 C ATOM 68 C VAL A 6 -5.219 5.637 0.867 1.00 0.00 C ATOM 69 O VAL A 6 -4.840 6.596 0.198 1.00 0.00 O ATOM 70 CB VAL A 6 -6.620 6.270 2.908 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.738 5.497 3.899 1.00 0.00 C ATOM 72 CG2 VAL A 6 -6.185 7.741 2.874 1.00 0.00 C ATOM 0 H VAL A 6 -7.531 4.054 2.464 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.213 6.293 0.843 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.650 6.203 3.259 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.781 5.978 4.876 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.098 4.472 3.983 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.708 5.492 3.542 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.197 8.147 3.885 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.177 7.813 2.466 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.872 8.309 2.246 1.00 0.00 H new ATOM 82 N CYS A 7 -4.453 4.556 1.062 1.00 0.00 N ATOM 83 CA CYS A 7 -3.118 4.440 0.491 1.00 0.00 C ATOM 84 C CYS A 7 -3.147 4.375 -1.039 1.00 0.00 C ATOM 85 O CYS A 7 -2.158 4.718 -1.682 1.00 0.00 O ATOM 86 CB CYS A 7 -2.375 3.258 1.116 1.00 0.00 C ATOM 87 SG CYS A 7 -1.707 3.637 2.756 1.00 0.00 S ATOM 0 H CYS A 7 -4.743 3.749 1.615 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.564 5.346 0.735 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.053 2.408 1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.560 2.958 0.457 1.00 0.00 H new ATOM 92 N TYR A 8 -4.274 3.969 -1.633 1.00 0.00 N ATOM 93 CA TYR A 8 -4.474 4.023 -3.074 1.00 0.00 C ATOM 94 C TYR A 8 -5.084 5.381 -3.426 1.00 0.00 C ATOM 95 O TYR A 8 -4.577 6.085 -4.298 1.00 0.00 O ATOM 96 CB TYR A 8 -5.376 2.866 -3.527 1.00 0.00 C ATOM 97 CG TYR A 8 -5.083 1.537 -2.855 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.768 1.034 -2.804 1.00 0.00 C ATOM 99 CD2 TYR A 8 -6.128 0.820 -2.247 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.503 -0.176 -2.141 1.00 0.00 C ATOM 101 CE2 TYR A 8 -5.862 -0.386 -1.580 1.00 0.00 C ATOM 102 CZ TYR A 8 -4.551 -0.887 -1.532 1.00 0.00 C ATOM 103 OH TYR A 8 -4.301 -2.064 -0.894 1.00 0.00 O ATOM 0 H TYR A 8 -5.072 3.593 -1.121 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.523 3.914 -3.595 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.414 3.135 -3.334 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.274 2.743 -4.605 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.963 1.579 -3.275 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.139 1.198 -2.293 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.494 -0.560 -2.099 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.665 -0.928 -1.104 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.943 -2.183 -0.163 1.00 0.00 H new ATOM 113 N VAL A 9 -6.170 5.743 -2.732 1.00 0.00 N ATOM 114 CA VAL A 9 -6.904 6.983 -2.932 1.00 0.00 C ATOM 115 C VAL A 9 -6.191 8.106 -2.171 1.00 0.00 C ATOM 116 O VAL A 9 -6.660 8.566 -1.131 1.00 0.00 O ATOM 117 CB VAL A 9 -8.375 6.796 -2.506 1.00 0.00 C ATOM 118 CG1 VAL A 9 -9.216 8.029 -2.871 1.00 0.00 C ATOM 119 CG2 VAL A 9 -9.004 5.578 -3.199 1.00 0.00 C ATOM 0 H VAL A 9 -6.568 5.159 -1.996 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.923 7.262 -3.986 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.371 6.650 -1.426 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.248 7.870 -2.560 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.815 8.906 -2.364 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.182 8.186 -3.949 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.041 5.472 -2.879 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.970 5.717 -4.280 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.448 4.680 -2.931 1.00 0.00 H new ATOM 129 N GLY A 10 -5.046 8.543 -2.706 1.00 0.00 N ATOM 130 CA GLY A 10 -4.283 9.664 -2.182 1.00 0.00 C ATOM 131 C GLY A 10 -3.411 9.256 -0.997 1.00 0.00 C ATOM 132 O GLY A 10 -3.598 9.754 0.111 1.00 0.00 O ATOM 0 H GLY A 10 -4.622 8.115 -3.529 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.653 10.075 -2.971 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.966 10.456 -1.874 1.00 0.00 H new ATOM 136 N GLY A 11 -2.440 8.368 -1.239 1.00 0.00 N ATOM 137 CA GLY A 11 -1.435 8.008 -0.250 1.00 0.00 C ATOM 138 C GLY A 11 -0.435 7.005 -0.820 1.00 0.00 C ATOM 139 O GLY A 11 -0.090 6.027 -0.157 1.00 0.00 O ATOM 0 H GLY A 11 -2.335 7.882 -2.129 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.908 8.903 0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.921 7.582 0.628 1.00 0.00 H new ATOM 143 N LYS A 12 0.026 7.261 -2.051 1.00 0.00 N ATOM 144 CA LYS A 12 0.811 6.341 -2.867 1.00 0.00 C ATOM 145 C LYS A 12 2.185 5.992 -2.275 1.00 0.00 C ATOM 146 O LYS A 12 2.850 5.095 -2.787 1.00 0.00 O ATOM 147 CB LYS A 12 0.914 6.930 -4.286 1.00 0.00 C ATOM 148 CG LYS A 12 1.596 6.039 -5.338 1.00 0.00 C ATOM 149 CD LYS A 12 0.919 4.669 -5.487 1.00 0.00 C ATOM 150 CE LYS A 12 1.576 3.834 -6.591 1.00 0.00 C ATOM 151 NZ LYS A 12 2.937 3.409 -6.218 1.00 0.00 N ATOM 0 H LYS A 12 -0.147 8.151 -2.519 1.00 0.00 H new ATOM 0 HA LYS A 12 0.294 5.382 -2.895 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.092 7.165 -4.634 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.459 7.872 -4.228 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.587 6.550 -6.301 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.641 5.895 -5.063 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.974 4.130 -4.541 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.138 4.807 -5.714 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.964 2.956 -6.796 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.616 4.416 -7.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.310 2.764 -6.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.554 4.243 -6.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.909 2.920 -5.301 1.00 0.00 H new ATOM 165 N ALA A 13 2.618 6.668 -1.203 1.00 0.00 N ATOM 166 CA ALA A 13 3.837 6.317 -0.484 1.00 0.00 C ATOM 167 C ALA A 13 3.645 6.474 1.027 1.00 0.00 C ATOM 168 O ALA A 13 4.568 6.888 1.726 1.00 0.00 O ATOM 169 CB ALA A 13 5.001 7.156 -1.018 1.00 0.00 C ATOM 0 H ALA A 13 2.128 7.474 -0.814 1.00 0.00 H new ATOM 0 HA ALA A 13 4.074 5.267 -0.655 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.913 6.895 -0.482 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.135 6.957 -2.081 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.784 8.214 -0.872 1.00 0.00 H new ATOM 175 N LEU A 14 2.453 6.124 1.531 1.00 0.00 N ATOM 176 CA LEU A 14 2.168 6.055 2.960 1.00 0.00 C ATOM 177 C LEU A 14 2.302 4.608 3.434 1.00 0.00 C ATOM 178 O LEU A 14 2.935 4.351 4.456 1.00 0.00 O ATOM 179 CB LEU A 14 0.767 6.605 3.260 1.00 0.00 C ATOM 180 CG LEU A 14 0.567 8.072 2.848 1.00 0.00 C ATOM 181 CD1 LEU A 14 -0.837 8.517 3.275 1.00 0.00 C ATOM 182 CD2 LEU A 14 1.600 9.013 3.480 1.00 0.00 C ATOM 0 H LEU A 14 1.654 5.879 0.946 1.00 0.00 H new ATOM 0 HA LEU A 14 2.886 6.672 3.500 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.029 5.990 2.745 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.572 6.509 4.328 1.00 0.00 H new ATOM 0 HG LEU A 14 0.693 8.129 1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.992 9.557 2.988 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.582 7.891 2.785 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.936 8.420 4.356 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.409 10.035 3.153 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.525 8.959 4.566 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.602 8.714 3.171 1.00 0.00 H new ATOM 194 N CYS A 15 1.717 3.666 2.684 1.00 0.00 N ATOM 195 CA CYS A 15 1.788 2.241 2.969 1.00 0.00 C ATOM 196 C CYS A 15 3.015 1.623 2.281 1.00 0.00 C ATOM 197 O CYS A 15 3.558 2.230 1.358 1.00 0.00 O ATOM 198 CB CYS A 15 0.515 1.559 2.463 1.00 0.00 C ATOM 199 SG CYS A 15 -0.989 1.846 3.430 1.00 0.00 S ATOM 0 H CYS A 15 1.173 3.884 1.849 1.00 0.00 H new ATOM 0 HA CYS A 15 1.879 2.096 4.045 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.333 1.891 1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.696 0.485 2.422 1.00 0.00 H new ATOM 204 N PRO A 16 3.455 0.420 2.703 1.00 0.00 N ATOM 205 CA PRO A 16 4.536 -0.322 2.065 1.00 0.00 C ATOM 206 C PRO A 16 4.339 -0.535 0.561 1.00 0.00 C ATOM 207 O PRO A 16 3.211 -0.598 0.072 1.00 0.00 O ATOM 208 CB PRO A 16 4.601 -1.666 2.793 1.00 0.00 C ATOM 209 CG PRO A 16 4.095 -1.321 4.189 1.00 0.00 C ATOM 210 CD PRO A 16 3.007 -0.291 3.894 1.00 0.00 C ATOM 0 HA PRO A 16 5.462 0.247 2.142 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.976 -2.417 2.311 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.616 -2.064 2.818 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.698 -2.195 4.706 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.885 -0.910 4.818 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.045 -0.774 3.724 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.876 0.393 4.733 1.00 0.00 H new ATOM 218 N ASP A 17 5.462 -0.656 -0.158 1.00 0.00 N ATOM 219 CA ASP A 17 5.513 -0.769 -1.609 1.00 0.00 C ATOM 220 C ASP A 17 4.666 -1.926 -2.144 1.00 0.00 C ATOM 221 O ASP A 17 3.968 -1.761 -3.142 1.00 0.00 O ATOM 222 CB ASP A 17 6.968 -0.912 -2.062 1.00 0.00 C ATOM 223 CG ASP A 17 7.069 -1.014 -3.582 1.00 0.00 C ATOM 224 OD1 ASP A 17 6.883 0.035 -4.237 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.325 -2.140 -4.062 1.00 0.00 O ATOM 0 H ASP A 17 6.386 -0.678 0.274 1.00 0.00 H new ATOM 0 HA ASP A 17 5.085 0.144 -2.024 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.545 -0.055 -1.714 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.407 -1.799 -1.606 1.00 0.00 H new ATOM 230 N VAL A 18 4.742 -3.091 -1.489 1.00 0.00 N ATOM 231 CA VAL A 18 4.095 -4.327 -1.915 1.00 0.00 C ATOM 232 C VAL A 18 2.583 -4.171 -2.122 1.00 0.00 C ATOM 233 O VAL A 18 2.019 -4.824 -2.998 1.00 0.00 O ATOM 234 CB VAL A 18 4.444 -5.460 -0.932 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.862 -5.232 0.470 1.00 0.00 C ATOM 236 CG2 VAL A 18 3.983 -6.823 -1.464 1.00 0.00 C ATOM 0 H VAL A 18 5.272 -3.197 -0.624 1.00 0.00 H new ATOM 0 HA VAL A 18 4.485 -4.591 -2.898 1.00 0.00 H new ATOM 0 HB VAL A 18 5.531 -5.455 -0.846 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.141 -6.062 1.119 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.256 -4.302 0.881 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.776 -5.169 0.407 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.244 -7.601 -0.747 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.903 -6.811 -1.608 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.474 -7.027 -2.416 1.00 0.00 H new ATOM 246 N CYS A 19 1.922 -3.309 -1.338 1.00 0.00 N ATOM 247 CA CYS A 19 0.491 -3.070 -1.479 1.00 0.00 C ATOM 248 C CYS A 19 0.141 -2.425 -2.822 1.00 0.00 C ATOM 249 O CYS A 19 -0.976 -2.605 -3.305 1.00 0.00 O ATOM 250 CB CYS A 19 -0.028 -2.242 -0.303 1.00 0.00 C ATOM 251 SG CYS A 19 -0.315 -3.226 1.189 1.00 0.00 S ATOM 0 H CYS A 19 2.364 -2.766 -0.597 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.010 -4.038 -1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.689 -1.453 -0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.958 -1.754 -0.593 1.00 0.00 H new ATOM 256 N TYR A 20 1.085 -1.698 -3.433 1.00 0.00 N ATOM 257 CA TYR A 20 0.927 -1.130 -4.764 1.00 0.00 C ATOM 258 C TYR A 20 1.418 -2.153 -5.789 1.00 0.00 C ATOM 259 O TYR A 20 0.697 -2.498 -6.723 1.00 0.00 O ATOM 260 CB TYR A 20 1.711 0.186 -4.881 1.00 0.00 C ATOM 261 CG TYR A 20 1.654 1.077 -3.655 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.416 1.483 -3.124 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.847 1.491 -3.036 1.00 0.00 C ATOM 264 CE1 TYR A 20 0.374 2.284 -1.971 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.805 2.273 -1.871 1.00 0.00 C ATOM 266 CZ TYR A 20 1.568 2.675 -1.340 1.00 0.00 C ATOM 267 OH TYR A 20 1.531 3.449 -0.218 1.00 0.00 O ATOM 0 H TYR A 20 1.988 -1.489 -3.006 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.123 -0.904 -4.951 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.754 -0.048 -5.094 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.329 0.744 -5.736 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.503 1.179 -3.603 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.799 1.206 -3.459 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.577 2.600 -1.568 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.723 2.565 -1.383 1.00 0.00 H new ATOM 0 HH TYR A 20 2.302 3.239 0.350 1.00 0.00 H new ATOM 277 N VAL A 21 2.651 -2.641 -5.597 1.00 0.00 N ATOM 278 CA VAL A 21 3.299 -3.618 -6.456 1.00 0.00 C ATOM 279 C VAL A 21 2.847 -5.015 -6.016 1.00 0.00 C ATOM 280 O VAL A 21 3.610 -5.778 -5.427 1.00 0.00 O ATOM 281 CB VAL A 21 4.829 -3.425 -6.404 1.00 0.00 C ATOM 282 CG1 VAL A 21 5.533 -4.317 -7.437 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.212 -1.968 -6.701 1.00 0.00 C ATOM 0 H VAL A 21 3.236 -2.352 -4.813 1.00 0.00 H new ATOM 0 HA VAL A 21 3.012 -3.487 -7.499 1.00 0.00 H new ATOM 0 HB VAL A 21 5.146 -3.697 -5.397 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.610 -4.161 -7.379 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.306 -5.363 -7.230 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.183 -4.061 -8.437 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.296 -1.861 -6.658 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.860 -1.695 -7.696 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.753 -1.313 -5.961 1.00 0.00 H new HETATM 293 N NH2 A 22 1.586 -5.348 -6.297 1.00 0.00 N TER 296 NH2 A 22