USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 153:sc= 1.07 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot -169:sc= 0.00888 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.945 -4.749 -2.214 1.00 0.00 N ATOM 2 CA ALA A 1 -7.439 -3.775 -1.232 1.00 0.00 C ATOM 3 C ALA A 1 -6.806 -4.476 -0.030 1.00 0.00 C ATOM 4 O ALA A 1 -7.336 -4.421 1.079 1.00 0.00 O ATOM 5 CB ALA A 1 -8.553 -2.812 -0.807 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.369 -4.243 -3.018 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.160 -5.341 -2.552 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.665 -5.352 -1.766 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.654 -3.187 -1.707 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.161 -2.100 -0.081 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.922 -2.274 -1.680 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.370 -3.376 -0.357 1.00 0.00 H new ATOM 13 N LEU A 2 -5.664 -5.136 -0.259 1.00 0.00 N ATOM 14 CA LEU A 2 -4.920 -5.837 0.780 1.00 0.00 C ATOM 15 C LEU A 2 -4.456 -4.891 1.893 1.00 0.00 C ATOM 16 O LEU A 2 -4.473 -5.271 3.062 1.00 0.00 O ATOM 17 CB LEU A 2 -3.782 -6.685 0.181 1.00 0.00 C ATOM 18 CG LEU A 2 -2.564 -5.935 -0.392 1.00 0.00 C ATOM 19 CD1 LEU A 2 -1.472 -6.954 -0.738 1.00 0.00 C ATOM 20 CD2 LEU A 2 -2.885 -5.121 -1.652 1.00 0.00 C ATOM 0 H LEU A 2 -5.231 -5.195 -1.181 1.00 0.00 H new ATOM 0 HA LEU A 2 -5.601 -6.539 1.261 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.425 -7.365 0.955 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.203 -7.300 -0.614 1.00 0.00 H new ATOM 0 HG LEU A 2 -2.238 -5.231 0.374 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.605 -6.434 -1.145 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.181 -7.496 0.162 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -1.853 -7.658 -1.478 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.982 -4.619 -2.001 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.254 -5.787 -2.431 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.647 -4.377 -1.420 1.00 0.00 H new ATOM 32 N CYS A 3 -4.070 -3.660 1.531 1.00 0.00 N ATOM 33 CA CYS A 3 -3.761 -2.571 2.453 1.00 0.00 C ATOM 34 C CYS A 3 -4.895 -1.533 2.394 1.00 0.00 C ATOM 35 O CYS A 3 -5.748 -1.629 1.510 1.00 0.00 O ATOM 36 CB CYS A 3 -2.400 -1.974 2.074 1.00 0.00 C ATOM 37 SG CYS A 3 -1.058 -3.187 1.958 1.00 0.00 S ATOM 0 H CYS A 3 -3.962 -3.391 0.553 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.692 -2.927 3.481 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.495 -1.462 1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.129 -1.220 2.813 1.00 0.00 H new ATOM 42 N PRO A 4 -4.944 -0.547 3.311 1.00 0.00 N ATOM 43 CA PRO A 4 -6.012 0.445 3.371 1.00 0.00 C ATOM 44 C PRO A 4 -6.236 1.202 2.059 1.00 0.00 C ATOM 45 O PRO A 4 -5.288 1.514 1.341 1.00 0.00 O ATOM 46 CB PRO A 4 -5.623 1.401 4.501 1.00 0.00 C ATOM 47 CG PRO A 4 -4.828 0.498 5.439 1.00 0.00 C ATOM 48 CD PRO A 4 -4.058 -0.376 4.452 1.00 0.00 C ATOM 0 HA PRO A 4 -6.965 -0.053 3.552 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.024 2.236 4.138 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.498 1.826 4.992 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.162 1.067 6.087 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.477 -0.091 6.087 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.123 0.098 4.155 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.801 -1.337 4.897 1.00 0.00 H new ATOM 56 N ALA A 5 -7.509 1.499 1.766 1.00 0.00 N ATOM 57 CA ALA A 5 -7.944 2.176 0.552 1.00 0.00 C ATOM 58 C ALA A 5 -7.304 3.557 0.394 1.00 0.00 C ATOM 59 O ALA A 5 -6.936 3.939 -0.716 1.00 0.00 O ATOM 60 CB ALA A 5 -9.470 2.290 0.554 1.00 0.00 C ATOM 0 H ALA A 5 -8.282 1.265 2.390 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.618 1.580 -0.300 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.798 2.796 -0.354 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.909 1.293 0.592 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.791 2.862 1.425 1.00 0.00 H new ATOM 66 N VAL A 6 -7.177 4.297 1.504 1.00 0.00 N ATOM 67 CA VAL A 6 -6.644 5.655 1.541 1.00 0.00 C ATOM 68 C VAL A 6 -5.254 5.754 0.900 1.00 0.00 C ATOM 69 O VAL A 6 -4.925 6.782 0.312 1.00 0.00 O ATOM 70 CB VAL A 6 -6.667 6.181 2.989 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.617 5.507 3.882 1.00 0.00 C ATOM 72 CG2 VAL A 6 -6.484 7.702 3.031 1.00 0.00 C ATOM 0 H VAL A 6 -7.452 3.953 2.424 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.286 6.295 0.935 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.650 5.927 3.386 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.680 5.917 4.890 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.802 4.433 3.915 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.622 5.691 3.477 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.505 8.043 4.066 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.527 7.966 2.581 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.290 8.181 2.475 1.00 0.00 H new ATOM 82 N CYS A 7 -4.444 4.690 0.999 1.00 0.00 N ATOM 83 CA CYS A 7 -3.120 4.648 0.395 1.00 0.00 C ATOM 84 C CYS A 7 -3.181 4.789 -1.125 1.00 0.00 C ATOM 85 O CYS A 7 -2.286 5.391 -1.716 1.00 0.00 O ATOM 86 CB CYS A 7 -2.392 3.365 0.800 1.00 0.00 C ATOM 87 SG CYS A 7 -1.868 3.332 2.530 1.00 0.00 S ATOM 0 H CYS A 7 -4.695 3.839 1.501 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.556 5.502 0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.046 2.514 0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.516 3.240 0.163 1.00 0.00 H new ATOM 92 N TYR A 8 -4.229 4.245 -1.753 1.00 0.00 N ATOM 93 CA TYR A 8 -4.392 4.257 -3.199 1.00 0.00 C ATOM 94 C TYR A 8 -5.142 5.522 -3.615 1.00 0.00 C ATOM 95 O TYR A 8 -4.705 6.231 -4.519 1.00 0.00 O ATOM 96 CB TYR A 8 -5.155 3.006 -3.662 1.00 0.00 C ATOM 97 CG TYR A 8 -4.863 1.727 -2.896 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.539 1.313 -2.655 1.00 0.00 C ATOM 99 CD2 TYR A 8 -5.934 0.968 -2.390 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.289 0.147 -1.910 1.00 0.00 C ATOM 101 CE2 TYR A 8 -5.684 -0.194 -1.645 1.00 0.00 C ATOM 102 CZ TYR A 8 -4.364 -0.617 -1.425 1.00 0.00 C ATOM 103 OH TYR A 8 -4.136 -1.770 -0.738 1.00 0.00 O ATOM 0 H TYR A 8 -4.992 3.781 -1.261 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.409 4.251 -3.671 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.224 3.211 -3.595 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.929 2.835 -4.715 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.714 1.892 -3.043 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.951 1.281 -2.576 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.273 -0.161 -1.711 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.508 -0.763 -1.240 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.883 -1.940 -0.127 1.00 0.00 H new ATOM 113 N VAL A 9 -6.275 5.787 -2.950 1.00 0.00 N ATOM 114 CA VAL A 9 -7.175 6.894 -3.233 1.00 0.00 C ATOM 115 C VAL A 9 -7.325 7.748 -1.971 1.00 0.00 C ATOM 116 O VAL A 9 -8.293 7.632 -1.224 1.00 0.00 O ATOM 117 CB VAL A 9 -8.492 6.359 -3.835 1.00 0.00 C ATOM 118 CG1 VAL A 9 -9.189 5.270 -3.004 1.00 0.00 C ATOM 119 CG2 VAL A 9 -9.472 7.496 -4.155 1.00 0.00 C ATOM 0 H VAL A 9 -6.594 5.209 -2.172 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.772 7.561 -3.995 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.186 5.873 -4.761 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.104 4.958 -3.507 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.524 4.413 -2.896 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.434 5.665 -2.018 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.387 7.080 -4.577 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.709 8.040 -3.241 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.017 8.176 -4.875 1.00 0.00 H new ATOM 129 N GLY A 10 -6.340 8.622 -1.739 1.00 0.00 N ATOM 130 CA GLY A 10 -6.327 9.543 -0.616 1.00 0.00 C ATOM 131 C GLY A 10 -4.942 10.163 -0.458 1.00 0.00 C ATOM 132 O GLY A 10 -3.947 9.589 -0.900 1.00 0.00 O ATOM 0 H GLY A 10 -5.520 8.704 -2.340 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.069 10.327 -0.771 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.604 9.017 0.298 1.00 0.00 H new ATOM 136 N GLY A 11 -4.879 11.340 0.176 1.00 0.00 N ATOM 137 CA GLY A 11 -3.641 12.079 0.382 1.00 0.00 C ATOM 138 C GLY A 11 -2.887 11.572 1.611 1.00 0.00 C ATOM 139 O GLY A 11 -2.550 12.358 2.495 1.00 0.00 O ATOM 0 H GLY A 11 -5.700 11.806 0.563 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.008 11.984 -0.500 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.864 13.139 0.502 1.00 0.00 H new ATOM 143 N LYS A 12 -2.623 10.261 1.658 1.00 0.00 N ATOM 144 CA LYS A 12 -1.900 9.604 2.736 1.00 0.00 C ATOM 145 C LYS A 12 -1.409 8.254 2.215 1.00 0.00 C ATOM 146 O LYS A 12 -1.993 7.214 2.517 1.00 0.00 O ATOM 147 CB LYS A 12 -2.803 9.473 3.975 1.00 0.00 C ATOM 148 CG LYS A 12 -2.042 8.910 5.183 1.00 0.00 C ATOM 149 CD LYS A 12 -2.969 8.829 6.399 1.00 0.00 C ATOM 150 CE LYS A 12 -2.229 8.216 7.591 1.00 0.00 C ATOM 151 NZ LYS A 12 -3.098 8.132 8.775 1.00 0.00 N ATOM 0 H LYS A 12 -2.917 9.617 0.924 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.036 10.190 3.050 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.215 10.450 4.229 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.646 8.823 3.742 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.652 7.920 4.947 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.185 9.544 5.411 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.328 9.825 6.658 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.845 8.227 6.158 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.873 7.220 7.327 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.350 8.817 7.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.568 7.713 9.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.417 9.086 9.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.924 7.538 8.558 1.00 0.00 H new ATOM 165 N ALA A 13 -0.323 8.276 1.432 1.00 0.00 N ATOM 166 CA ALA A 13 0.277 7.096 0.817 1.00 0.00 C ATOM 167 C ALA A 13 1.164 6.335 1.814 1.00 0.00 C ATOM 168 O ALA A 13 2.265 5.907 1.468 1.00 0.00 O ATOM 169 CB ALA A 13 1.060 7.545 -0.422 1.00 0.00 C ATOM 0 H ALA A 13 0.172 9.139 1.206 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.503 6.398 0.515 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.517 6.677 -0.898 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.382 8.029 -1.125 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.838 8.248 -0.126 1.00 0.00 H new ATOM 175 N LEU A 14 0.683 6.165 3.053 1.00 0.00 N ATOM 176 CA LEU A 14 1.429 5.567 4.149 1.00 0.00 C ATOM 177 C LEU A 14 1.228 4.052 4.112 1.00 0.00 C ATOM 178 O LEU A 14 0.530 3.486 4.952 1.00 0.00 O ATOM 179 CB LEU A 14 0.970 6.206 5.471 1.00 0.00 C ATOM 180 CG LEU A 14 1.802 5.794 6.699 1.00 0.00 C ATOM 181 CD1 LEU A 14 3.243 6.316 6.622 1.00 0.00 C ATOM 182 CD2 LEU A 14 1.138 6.351 7.963 1.00 0.00 C ATOM 0 H LEU A 14 -0.260 6.449 3.319 1.00 0.00 H new ATOM 0 HA LEU A 14 2.499 5.754 4.056 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.008 7.291 5.369 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.072 5.939 5.647 1.00 0.00 H new ATOM 0 HG LEU A 14 1.841 4.705 6.725 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.792 6.001 7.509 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.729 5.914 5.733 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.233 7.405 6.569 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.722 6.063 8.838 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.090 7.438 7.900 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.129 5.948 8.052 1.00 0.00 H new ATOM 194 N CYS A 15 1.844 3.404 3.118 1.00 0.00 N ATOM 195 CA CYS A 15 1.767 1.967 2.900 1.00 0.00 C ATOM 196 C CYS A 15 3.080 1.477 2.279 1.00 0.00 C ATOM 197 O CYS A 15 3.622 2.166 1.416 1.00 0.00 O ATOM 198 CB CYS A 15 0.608 1.647 1.951 1.00 0.00 C ATOM 199 SG CYS A 15 -1.028 1.476 2.706 1.00 0.00 S ATOM 0 H CYS A 15 2.423 3.882 2.428 1.00 0.00 H new ATOM 0 HA CYS A 15 1.600 1.467 3.854 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.556 2.433 1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.841 0.720 1.428 1.00 0.00 H new ATOM 204 N PRO A 16 3.589 0.297 2.682 1.00 0.00 N ATOM 205 CA PRO A 16 4.704 -0.381 2.030 1.00 0.00 C ATOM 206 C PRO A 16 4.535 -0.558 0.517 1.00 0.00 C ATOM 207 O PRO A 16 3.433 -0.457 -0.017 1.00 0.00 O ATOM 208 CB PRO A 16 4.802 -1.747 2.713 1.00 0.00 C ATOM 209 CG PRO A 16 4.281 -1.470 4.118 1.00 0.00 C ATOM 210 CD PRO A 16 3.178 -0.444 3.866 1.00 0.00 C ATOM 0 HA PRO A 16 5.605 0.223 2.134 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.200 -2.498 2.201 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.827 -2.117 2.729 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.895 -2.372 4.593 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.061 -1.076 4.769 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.217 -0.934 3.707 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.059 0.221 4.722 1.00 0.00 H new ATOM 218 N ASP A 17 5.651 -0.841 -0.164 1.00 0.00 N ATOM 219 CA ASP A 17 5.727 -1.010 -1.610 1.00 0.00 C ATOM 220 C ASP A 17 4.760 -2.084 -2.122 1.00 0.00 C ATOM 221 O ASP A 17 4.037 -1.853 -3.091 1.00 0.00 O ATOM 222 CB ASP A 17 7.175 -1.340 -1.986 1.00 0.00 C ATOM 223 CG ASP A 17 7.353 -1.536 -3.489 1.00 0.00 C ATOM 224 OD1 ASP A 17 7.109 -0.555 -4.224 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.731 -2.663 -3.873 1.00 0.00 O ATOM 0 H ASP A 17 6.553 -0.962 0.296 1.00 0.00 H new ATOM 0 HA ASP A 17 5.422 -0.080 -2.090 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.828 -0.536 -1.647 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.486 -2.245 -1.464 1.00 0.00 H new ATOM 230 N VAL A 18 4.753 -3.253 -1.469 1.00 0.00 N ATOM 231 CA VAL A 18 3.956 -4.415 -1.851 1.00 0.00 C ATOM 232 C VAL A 18 2.455 -4.109 -1.937 1.00 0.00 C ATOM 233 O VAL A 18 1.749 -4.742 -2.719 1.00 0.00 O ATOM 234 CB VAL A 18 4.267 -5.590 -0.905 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.817 -5.325 0.538 1.00 0.00 C ATOM 236 CG2 VAL A 18 3.641 -6.897 -1.406 1.00 0.00 C ATOM 0 H VAL A 18 5.320 -3.416 -0.637 1.00 0.00 H new ATOM 0 HA VAL A 18 4.241 -4.702 -2.863 1.00 0.00 H new ATOM 0 HB VAL A 18 5.352 -5.690 -0.904 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.062 -6.186 1.159 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.329 -4.443 0.923 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.740 -5.157 0.558 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.881 -7.704 -0.714 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.559 -6.782 -1.468 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.037 -7.135 -2.393 1.00 0.00 H new ATOM 246 N CYS A 19 1.963 -3.139 -1.155 1.00 0.00 N ATOM 247 CA CYS A 19 0.574 -2.699 -1.204 1.00 0.00 C ATOM 248 C CYS A 19 0.194 -2.195 -2.596 1.00 0.00 C ATOM 249 O CYS A 19 -0.939 -2.390 -3.032 1.00 0.00 O ATOM 250 CB CYS A 19 0.347 -1.583 -0.185 1.00 0.00 C ATOM 251 SG CYS A 19 0.590 -2.052 1.546 1.00 0.00 S ATOM 0 H CYS A 19 2.526 -2.638 -0.468 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.055 -3.557 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.020 -0.758 -0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.669 -1.208 -0.303 1.00 0.00 H new ATOM 256 N TYR A 20 1.139 -1.545 -3.284 1.00 0.00 N ATOM 257 CA TYR A 20 0.931 -0.969 -4.601 1.00 0.00 C ATOM 258 C TYR A 20 1.256 -2.019 -5.661 1.00 0.00 C ATOM 259 O TYR A 20 0.393 -2.364 -6.467 1.00 0.00 O ATOM 260 CB TYR A 20 1.797 0.288 -4.751 1.00 0.00 C ATOM 261 CG TYR A 20 1.619 1.298 -3.631 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.361 1.886 -3.408 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.703 1.636 -2.797 1.00 0.00 C ATOM 264 CE1 TYR A 20 0.193 2.823 -2.374 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.536 2.579 -1.769 1.00 0.00 C ATOM 266 CZ TYR A 20 1.283 3.181 -1.563 1.00 0.00 C ATOM 267 OH TYR A 20 1.118 4.114 -0.582 1.00 0.00 O ATOM 0 H TYR A 20 2.085 -1.406 -2.927 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.109 -0.670 -4.731 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.845 -0.008 -4.796 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.561 0.768 -5.700 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.478 1.617 -4.033 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.665 1.169 -2.948 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.776 3.269 -2.203 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.371 2.841 -1.137 1.00 0.00 H new ATOM 0 HH TYR A 20 1.994 4.374 -0.227 1.00 0.00 H new ATOM 277 N VAL A 21 2.490 -2.539 -5.645 1.00 0.00 N ATOM 278 CA VAL A 21 2.926 -3.606 -6.537 1.00 0.00 C ATOM 279 C VAL A 21 2.697 -4.956 -5.852 1.00 0.00 C ATOM 280 O VAL A 21 3.634 -5.678 -5.520 1.00 0.00 O ATOM 281 CB VAL A 21 4.376 -3.379 -7.008 1.00 0.00 C ATOM 282 CG1 VAL A 21 4.426 -2.228 -8.020 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.357 -3.068 -5.870 1.00 0.00 C ATOM 0 H VAL A 21 3.217 -2.223 -5.003 1.00 0.00 H new ATOM 0 HA VAL A 21 2.330 -3.603 -7.450 1.00 0.00 H new ATOM 0 HB VAL A 21 4.690 -4.320 -7.460 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.455 -2.075 -8.347 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.804 -2.473 -8.881 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.055 -1.316 -7.552 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.356 -2.921 -6.281 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.040 -2.162 -5.354 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.373 -3.900 -5.166 1.00 0.00 H new HETATM 293 N NH2 A 22 1.425 -5.302 -5.642 1.00 0.00 N TER 296 NH2 A 22