USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 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+ -120:sc= 0.0837 (180deg=0) USER MOD Single : A 8 TYR OH : rot 150:sc= 1.08 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 154:sc= 0.157 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.501 -5.325 -0.496 1.00 0.00 N ATOM 2 CA ALA A 1 -7.124 -4.944 -0.859 1.00 0.00 C ATOM 3 C ALA A 1 -6.128 -5.282 0.252 1.00 0.00 C ATOM 4 O ALA A 1 -6.526 -5.597 1.372 1.00 0.00 O ATOM 5 CB ALA A 1 -7.056 -3.459 -1.224 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.864 -6.014 -1.185 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.505 -5.750 0.453 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.107 -4.480 -0.500 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.840 -5.529 -1.734 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.032 -3.196 -1.489 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -7.712 -3.262 -2.072 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.375 -2.860 -0.371 1.00 0.00 H new ATOM 13 N LEU A 2 -4.830 -5.219 -0.070 1.00 0.00 N ATOM 14 CA LEU A 2 -3.749 -5.548 0.850 1.00 0.00 C ATOM 15 C LEU A 2 -3.726 -4.549 2.010 1.00 0.00 C ATOM 16 O LEU A 2 -3.934 -4.936 3.158 1.00 0.00 O ATOM 17 CB LEU A 2 -2.414 -5.581 0.090 1.00 0.00 C ATOM 18 CG LEU A 2 -2.348 -6.671 -0.996 1.00 0.00 C ATOM 19 CD1 LEU A 2 -1.094 -6.463 -1.853 1.00 0.00 C ATOM 20 CD2 LEU A 2 -2.314 -8.081 -0.393 1.00 0.00 C ATOM 0 H LEU A 2 -4.503 -4.933 -0.993 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.913 -6.538 1.276 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -2.245 -4.609 -0.373 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.604 -5.740 0.802 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.248 -6.585 -1.605 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.047 -7.234 -2.622 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.135 -5.482 -2.325 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.208 -6.525 -1.222 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -2.268 -8.818 -1.194 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.436 -8.183 0.245 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.214 -8.245 0.199 1.00 0.00 H new ATOM 32 N CYS A 3 -3.493 -3.268 1.701 1.00 0.00 N ATOM 33 CA CYS A 3 -3.606 -2.157 2.639 1.00 0.00 C ATOM 34 C CYS A 3 -4.928 -1.416 2.387 1.00 0.00 C ATOM 35 O CYS A 3 -5.547 -1.633 1.344 1.00 0.00 O ATOM 36 CB CYS A 3 -2.422 -1.204 2.454 1.00 0.00 C ATOM 37 SG CYS A 3 -0.788 -1.794 2.972 1.00 0.00 S ATOM 0 H CYS A 3 -3.214 -2.973 0.765 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.595 -2.535 3.661 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.365 -0.938 1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.639 -0.287 3.002 1.00 0.00 H new ATOM 42 N PRO A 4 -5.379 -0.539 3.306 1.00 0.00 N ATOM 43 CA PRO A 4 -6.596 0.245 3.136 1.00 0.00 C ATOM 44 C PRO A 4 -6.591 1.125 1.882 1.00 0.00 C ATOM 45 O PRO A 4 -5.536 1.517 1.383 1.00 0.00 O ATOM 46 CB PRO A 4 -6.722 1.107 4.396 1.00 0.00 C ATOM 47 CG PRO A 4 -5.978 0.288 5.446 1.00 0.00 C ATOM 48 CD PRO A 4 -4.829 -0.306 4.635 1.00 0.00 C ATOM 0 HA PRO A 4 -7.444 -0.427 3.001 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.273 2.091 4.259 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.764 1.268 4.673 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.619 0.908 6.267 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.610 -0.485 5.883 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.981 0.377 4.596 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.471 -1.234 5.081 1.00 0.00 H new ATOM 56 N ALA A 5 -7.798 1.442 1.397 1.00 0.00 N ATOM 57 CA ALA A 5 -8.034 2.246 0.205 1.00 0.00 C ATOM 58 C ALA A 5 -7.381 3.628 0.283 1.00 0.00 C ATOM 59 O ALA A 5 -6.945 4.151 -0.740 1.00 0.00 O ATOM 60 CB ALA A 5 -9.542 2.382 -0.021 1.00 0.00 C ATOM 0 H ALA A 5 -8.662 1.133 1.843 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.571 1.732 -0.637 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.724 2.983 -0.912 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.981 1.393 -0.155 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.997 2.867 0.843 1.00 0.00 H new ATOM 66 N VAL A 6 -7.318 4.212 1.487 1.00 0.00 N ATOM 67 CA VAL A 6 -6.791 5.548 1.750 1.00 0.00 C ATOM 68 C VAL A 6 -5.384 5.732 1.172 1.00 0.00 C ATOM 69 O VAL A 6 -5.065 6.806 0.661 1.00 0.00 O ATOM 70 CB VAL A 6 -6.816 5.824 3.267 1.00 0.00 C ATOM 71 CG1 VAL A 6 -6.230 7.204 3.599 1.00 0.00 C ATOM 72 CG2 VAL A 6 -8.249 5.765 3.815 1.00 0.00 C ATOM 0 H VAL A 6 -7.646 3.746 2.333 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.429 6.275 1.247 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.207 5.050 3.734 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.264 7.364 4.677 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.196 7.252 3.257 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.814 7.977 3.099 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.237 5.963 4.887 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.861 6.515 3.314 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.667 4.775 3.634 1.00 0.00 H new ATOM 82 N CYS A 7 -4.543 4.692 1.250 1.00 0.00 N ATOM 83 CA CYS A 7 -3.181 4.750 0.739 1.00 0.00 C ATOM 84 C CYS A 7 -3.137 4.938 -0.779 1.00 0.00 C ATOM 85 O CYS A 7 -2.208 5.567 -1.281 1.00 0.00 O ATOM 86 CB CYS A 7 -2.389 3.509 1.167 1.00 0.00 C ATOM 87 SG CYS A 7 -1.582 3.655 2.782 1.00 0.00 S ATOM 0 H CYS A 7 -4.792 3.795 1.668 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.709 5.629 1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.063 2.652 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.630 3.300 0.413 1.00 0.00 H new ATOM 92 N TYR A 8 -4.124 4.401 -1.508 1.00 0.00 N ATOM 93 CA TYR A 8 -4.159 4.450 -2.963 1.00 0.00 C ATOM 94 C TYR A 8 -4.930 5.688 -3.428 1.00 0.00 C ATOM 95 O TYR A 8 -4.408 6.494 -4.195 1.00 0.00 O ATOM 96 CB TYR A 8 -4.793 3.168 -3.527 1.00 0.00 C ATOM 97 CG TYR A 8 -4.457 1.886 -2.787 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.123 1.557 -2.483 1.00 0.00 C ATOM 99 CD2 TYR A 8 -5.496 1.029 -2.382 1.00 0.00 C ATOM 100 CE1 TYR A 8 -2.832 0.377 -1.776 1.00 0.00 C ATOM 101 CE2 TYR A 8 -5.207 -0.138 -1.659 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.875 -0.476 -1.374 1.00 0.00 C ATOM 103 OH TYR A 8 -3.603 -1.633 -0.707 1.00 0.00 O ATOM 0 H TYR A 8 -4.923 3.919 -1.096 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.138 4.517 -3.339 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.876 3.291 -3.529 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.482 3.058 -4.566 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.322 2.212 -2.793 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.520 1.270 -2.628 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.808 0.126 -1.542 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.010 -0.777 -1.322 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.349 -1.849 -0.109 1.00 0.00 H new ATOM 113 N VAL A 9 -6.180 5.813 -2.964 1.00 0.00 N ATOM 114 CA VAL A 9 -7.144 6.820 -3.379 1.00 0.00 C ATOM 115 C VAL A 9 -7.690 7.544 -2.146 1.00 0.00 C ATOM 116 O VAL A 9 -8.878 7.470 -1.836 1.00 0.00 O ATOM 117 CB VAL A 9 -8.245 6.164 -4.239 1.00 0.00 C ATOM 118 CG1 VAL A 9 -7.690 5.789 -5.619 1.00 0.00 C ATOM 119 CG2 VAL A 9 -8.868 4.912 -3.600 1.00 0.00 C ATOM 0 H VAL A 9 -6.556 5.182 -2.257 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.667 7.575 -4.004 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.034 6.911 -4.325 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.477 5.327 -6.215 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.332 6.687 -6.123 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.865 5.086 -5.501 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.633 4.507 -4.263 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.094 4.162 -3.439 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.320 5.178 -2.644 1.00 0.00 H new ATOM 129 N GLY A 10 -6.807 8.265 -1.448 1.00 0.00 N ATOM 130 CA GLY A 10 -7.165 9.087 -0.305 1.00 0.00 C ATOM 131 C GLY A 10 -6.163 10.225 -0.164 1.00 0.00 C ATOM 132 O GLY A 10 -6.515 11.384 -0.374 1.00 0.00 O ATOM 0 H GLY A 10 -5.812 8.289 -1.670 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.171 9.488 -0.432 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.175 8.483 0.602 1.00 0.00 H new ATOM 136 N GLY A 11 -4.915 9.893 0.185 1.00 0.00 N ATOM 137 CA GLY A 11 -3.857 10.885 0.318 1.00 0.00 C ATOM 138 C GLY A 11 -2.688 10.361 1.146 1.00 0.00 C ATOM 139 O GLY A 11 -1.533 10.534 0.759 1.00 0.00 O ATOM 0 H GLY A 11 -4.618 8.937 0.380 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.501 11.172 -0.672 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.259 11.784 0.785 1.00 0.00 H new ATOM 143 N LYS A 12 -2.989 9.733 2.288 1.00 0.00 N ATOM 144 CA LYS A 12 -2.001 9.238 3.233 1.00 0.00 C ATOM 145 C LYS A 12 -1.432 7.914 2.727 1.00 0.00 C ATOM 146 O LYS A 12 -1.739 6.852 3.266 1.00 0.00 O ATOM 147 CB LYS A 12 -2.625 9.097 4.630 1.00 0.00 C ATOM 148 CG LYS A 12 -3.053 10.457 5.197 1.00 0.00 C ATOM 149 CD LYS A 12 -3.746 10.329 6.561 1.00 0.00 C ATOM 150 CE LYS A 12 -2.809 9.803 7.654 1.00 0.00 C ATOM 151 NZ LYS A 12 -3.459 9.837 8.975 1.00 0.00 N ATOM 0 H LYS A 12 -3.950 9.554 2.581 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.180 9.950 3.316 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.490 8.435 4.578 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.907 8.631 5.305 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.177 11.098 5.296 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.728 10.945 4.494 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.135 11.303 6.859 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.601 9.659 6.468 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.510 8.782 7.419 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.900 10.404 7.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.801 9.475 9.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.722 10.816 9.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.313 9.244 8.957 1.00 0.00 H new ATOM 165 N ALA A 13 -0.590 8.002 1.691 1.00 0.00 N ATOM 166 CA ALA A 13 0.137 6.894 1.084 1.00 0.00 C ATOM 167 C ALA A 13 1.300 6.447 1.978 1.00 0.00 C ATOM 168 O ALA A 13 2.458 6.467 1.566 1.00 0.00 O ATOM 169 CB ALA A 13 0.608 7.317 -0.312 1.00 0.00 C ATOM 0 H ALA A 13 -0.391 8.893 1.235 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.520 6.031 0.981 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.154 6.496 -0.776 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.256 7.572 -0.926 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.262 8.185 -0.228 1.00 0.00 H new ATOM 175 N LEU A 14 0.973 6.035 3.207 1.00 0.00 N ATOM 176 CA LEU A 14 1.906 5.566 4.218 1.00 0.00 C ATOM 177 C LEU A 14 1.839 4.040 4.257 1.00 0.00 C ATOM 178 O LEU A 14 1.592 3.447 5.306 1.00 0.00 O ATOM 179 CB LEU A 14 1.541 6.196 5.573 1.00 0.00 C ATOM 180 CG LEU A 14 1.489 7.735 5.553 1.00 0.00 C ATOM 181 CD1 LEU A 14 1.064 8.242 6.935 1.00 0.00 C ATOM 182 CD2 LEU A 14 2.840 8.353 5.175 1.00 0.00 C ATOM 0 H LEU A 14 0.006 6.022 3.531 1.00 0.00 H new ATOM 0 HA LEU A 14 2.929 5.861 3.984 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.571 5.814 5.891 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.269 5.877 6.319 1.00 0.00 H new ATOM 0 HG LEU A 14 0.766 8.036 4.795 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.025 9.331 6.927 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.079 7.846 7.181 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.785 7.910 7.682 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.755 9.440 5.174 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.595 8.049 5.900 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.132 8.011 4.182 1.00 0.00 H new ATOM 194 N CYS A 15 2.050 3.414 3.093 1.00 0.00 N ATOM 195 CA CYS A 15 1.966 1.975 2.891 1.00 0.00 C ATOM 196 C CYS A 15 3.203 1.504 2.118 1.00 0.00 C ATOM 197 O CYS A 15 3.801 2.294 1.389 1.00 0.00 O ATOM 198 CB CYS A 15 0.670 1.651 2.138 1.00 0.00 C ATOM 199 SG CYS A 15 -0.840 1.779 3.131 1.00 0.00 S ATOM 0 H CYS A 15 2.292 3.919 2.240 1.00 0.00 H new ATOM 0 HA CYS A 15 1.944 1.451 3.846 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.585 2.324 1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.741 0.639 1.740 1.00 0.00 H new ATOM 204 N PRO A 16 3.612 0.232 2.272 1.00 0.00 N ATOM 205 CA PRO A 16 4.802 -0.308 1.632 1.00 0.00 C ATOM 206 C PRO A 16 4.579 -0.567 0.141 1.00 0.00 C ATOM 207 O PRO A 16 3.449 -0.555 -0.348 1.00 0.00 O ATOM 208 CB PRO A 16 5.096 -1.615 2.376 1.00 0.00 C ATOM 209 CG PRO A 16 3.704 -2.083 2.793 1.00 0.00 C ATOM 210 CD PRO A 16 3.012 -0.766 3.141 1.00 0.00 C ATOM 0 HA PRO A 16 5.634 0.394 1.685 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.593 -2.343 1.735 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.744 -1.454 3.237 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.194 -2.611 1.987 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.741 -2.761 3.645 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.937 -0.833 2.977 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.159 -0.511 4.191 1.00 0.00 H new ATOM 218 N ASP A 17 5.686 -0.822 -0.566 1.00 0.00 N ATOM 219 CA ASP A 17 5.708 -1.177 -1.978 1.00 0.00 C ATOM 220 C ASP A 17 4.809 -2.379 -2.276 1.00 0.00 C ATOM 221 O ASP A 17 4.156 -2.405 -3.314 1.00 0.00 O ATOM 222 CB ASP A 17 7.152 -1.440 -2.430 1.00 0.00 C ATOM 223 CG ASP A 17 7.777 -2.641 -1.722 1.00 0.00 C ATOM 224 OD1 ASP A 17 8.161 -2.472 -0.544 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.853 -3.709 -2.368 1.00 0.00 O ATOM 0 H ASP A 17 6.618 -0.784 -0.152 1.00 0.00 H new ATOM 0 HA ASP A 17 5.310 -0.336 -2.545 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.167 -1.609 -3.507 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.757 -0.554 -2.238 1.00 0.00 H new ATOM 230 N VAL A 18 4.776 -3.359 -1.363 1.00 0.00 N ATOM 231 CA VAL A 18 4.000 -4.586 -1.481 1.00 0.00 C ATOM 232 C VAL A 18 2.521 -4.278 -1.739 1.00 0.00 C ATOM 233 O VAL A 18 1.895 -4.918 -2.582 1.00 0.00 O ATOM 234 CB VAL A 18 4.189 -5.439 -0.212 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.362 -6.731 -0.280 1.00 0.00 C ATOM 236 CG2 VAL A 18 5.665 -5.817 -0.019 1.00 0.00 C ATOM 0 H VAL A 18 5.309 -3.311 -0.495 1.00 0.00 H new ATOM 0 HA VAL A 18 4.360 -5.156 -2.338 1.00 0.00 H new ATOM 0 HB VAL A 18 3.849 -4.834 0.629 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.517 -7.311 0.630 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.305 -6.482 -0.376 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.676 -7.319 -1.143 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.771 -6.419 0.884 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.009 -6.390 -0.880 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.263 -4.911 0.077 1.00 0.00 H new ATOM 246 N CYS A 19 1.965 -3.299 -1.016 1.00 0.00 N ATOM 247 CA CYS A 19 0.566 -2.916 -1.143 1.00 0.00 C ATOM 248 C CYS A 19 0.267 -2.186 -2.455 1.00 0.00 C ATOM 249 O CYS A 19 -0.888 -2.163 -2.876 1.00 0.00 O ATOM 250 CB CYS A 19 0.135 -2.097 0.076 1.00 0.00 C ATOM 251 SG CYS A 19 -0.204 -3.123 1.529 1.00 0.00 S ATOM 0 H CYS A 19 2.480 -2.752 -0.326 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.025 -3.831 -1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.917 -1.378 0.320 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.758 -1.524 -0.175 1.00 0.00 H new ATOM 256 N TYR A 20 1.282 -1.604 -3.106 1.00 0.00 N ATOM 257 CA TYR A 20 1.118 -0.882 -4.360 1.00 0.00 C ATOM 258 C TYR A 20 1.279 -1.830 -5.551 1.00 0.00 C ATOM 259 O TYR A 20 0.452 -1.813 -6.461 1.00 0.00 O ATOM 260 CB TYR A 20 2.121 0.279 -4.431 1.00 0.00 C ATOM 261 CG TYR A 20 2.077 1.257 -3.267 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.847 1.675 -2.724 1.00 0.00 C ATOM 263 CD2 TYR A 20 3.273 1.809 -2.771 1.00 0.00 C ATOM 264 CE1 TYR A 20 0.817 2.593 -1.662 1.00 0.00 C ATOM 265 CE2 TYR A 20 3.244 2.717 -1.699 1.00 0.00 C ATOM 266 CZ TYR A 20 2.015 3.109 -1.142 1.00 0.00 C ATOM 267 OH TYR A 20 1.980 3.991 -0.102 1.00 0.00 O ATOM 0 H TYR A 20 2.245 -1.625 -2.769 1.00 0.00 H new ATOM 0 HA TYR A 20 0.111 -0.467 -4.403 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.127 -0.137 -4.495 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.945 0.832 -5.354 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.078 1.288 -3.126 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.217 1.533 -3.216 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.129 2.903 -1.244 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.167 3.114 -1.303 1.00 0.00 H new ATOM 0 HH TYR A 20 2.821 3.940 0.399 1.00 0.00 H new ATOM 277 N VAL A 21 2.341 -2.645 -5.544 1.00 0.00 N ATOM 278 CA VAL A 21 2.671 -3.594 -6.599 1.00 0.00 C ATOM 279 C VAL A 21 3.145 -4.908 -5.974 1.00 0.00 C ATOM 280 O VAL A 21 3.781 -4.913 -4.923 1.00 0.00 O ATOM 281 CB VAL A 21 3.733 -3.006 -7.549 1.00 0.00 C ATOM 282 CG1 VAL A 21 3.177 -1.810 -8.333 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.018 -2.580 -6.823 1.00 0.00 C ATOM 0 H VAL A 21 3.012 -2.658 -4.776 1.00 0.00 H new ATOM 0 HA VAL A 21 1.780 -3.795 -7.194 1.00 0.00 H new ATOM 0 HB VAL A 21 3.989 -3.811 -8.238 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.950 -1.417 -8.994 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.320 -2.130 -8.926 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.866 -1.032 -7.637 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.726 -2.174 -7.545 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.781 -1.818 -6.080 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.460 -3.445 -6.328 1.00 0.00 H new HETATM 293 N NH2 A 22 2.836 -6.033 -6.621 1.00 0.00 N TER 296 NH2 A 22