USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 133 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 5 HIS : no HD1:sc= -0.0214 X(o=-0.021,f=-0.15) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -24:sc= 0.95 USER MOD Single : A 20 TYR OH : rot 141:sc= 1.56 USER MOD ----------------------------------------------------------------- ATOM 36 N CYS A 3 -3.742 -5.850 3.127 1.00 0.00 N ATOM 37 CA CYS A 3 -3.171 -4.682 3.777 1.00 0.00 C ATOM 38 C CYS A 3 -4.017 -3.475 3.336 1.00 0.00 C ATOM 39 O CYS A 3 -4.494 -3.486 2.200 1.00 0.00 O ATOM 40 CB CYS A 3 -1.704 -4.584 3.345 1.00 0.00 C ATOM 41 SG CYS A 3 -0.714 -3.299 4.137 1.00 0.00 S ATOM 0 HA CYS A 3 -3.187 -4.730 4.866 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.228 -5.546 3.534 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.676 -4.421 2.268 1.00 0.00 H new ATOM 46 N PRO A 4 -4.251 -2.458 4.190 1.00 0.00 N ATOM 47 CA PRO A 4 -5.180 -1.363 3.919 1.00 0.00 C ATOM 48 C PRO A 4 -5.046 -0.699 2.545 1.00 0.00 C ATOM 49 O PRO A 4 -3.957 -0.625 1.981 1.00 0.00 O ATOM 50 CB PRO A 4 -4.945 -0.347 5.031 1.00 0.00 C ATOM 51 CG PRO A 4 -4.592 -1.239 6.215 1.00 0.00 C ATOM 52 CD PRO A 4 -3.762 -2.344 5.561 1.00 0.00 C ATOM 0 HA PRO A 4 -6.192 -1.767 3.898 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.138 0.344 4.787 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.832 0.256 5.226 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.024 -0.700 6.974 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.482 -1.635 6.704 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.701 -2.096 5.577 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.877 -3.287 6.096 1.00 0.00 H new ATOM 60 N HIS A 5 -6.177 -0.213 2.018 1.00 0.00 N ATOM 61 CA HIS A 5 -6.286 0.324 0.668 1.00 0.00 C ATOM 62 C HIS A 5 -5.453 1.590 0.448 1.00 0.00 C ATOM 63 O HIS A 5 -5.128 1.899 -0.696 1.00 0.00 O ATOM 64 CB HIS A 5 -7.760 0.567 0.323 1.00 0.00 C ATOM 65 CG HIS A 5 -7.972 0.901 -1.132 1.00 0.00 C ATOM 66 ND1 HIS A 5 -7.985 2.204 -1.608 1.00 0.00 N ATOM 67 CD2 HIS A 5 -8.123 0.109 -2.245 1.00 0.00 C ATOM 68 CE1 HIS A 5 -8.130 2.140 -2.943 1.00 0.00 C ATOM 69 NE2 HIS A 5 -8.230 0.888 -3.393 1.00 0.00 N ATOM 0 H HIS A 5 -7.056 -0.184 2.534 1.00 0.00 H new ATOM 0 HA HIS A 5 -5.871 -0.423 -0.008 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.339 -0.322 0.575 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.143 1.382 0.938 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.154 -0.970 -2.231 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.162 3.009 -3.583 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.356 0.575 -4.355 1.00 0.00 H new ATOM 77 N PHE A 6 -5.086 2.323 1.510 1.00 0.00 N ATOM 78 CA PHE A 6 -4.177 3.457 1.374 1.00 0.00 C ATOM 79 C PHE A 6 -2.786 3.020 0.894 1.00 0.00 C ATOM 80 O PHE A 6 -2.044 3.836 0.351 1.00 0.00 O ATOM 81 CB PHE A 6 -4.142 4.318 2.643 1.00 0.00 C ATOM 82 CG PHE A 6 -3.776 3.622 3.941 1.00 0.00 C ATOM 83 CD1 PHE A 6 -2.426 3.405 4.276 1.00 0.00 C ATOM 84 CD2 PHE A 6 -4.785 3.281 4.862 1.00 0.00 C ATOM 85 CE1 PHE A 6 -2.092 2.803 5.502 1.00 0.00 C ATOM 86 CE2 PHE A 6 -4.449 2.685 6.090 1.00 0.00 C ATOM 87 CZ PHE A 6 -3.103 2.440 6.407 1.00 0.00 C ATOM 0 H PHE A 6 -5.405 2.148 2.463 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.572 4.103 0.590 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.432 5.129 2.482 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.124 4.775 2.769 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.646 3.701 3.590 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.820 3.478 4.624 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.057 2.619 5.748 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.226 2.415 6.790 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.845 1.973 7.346 1.00 0.00 H new ATOM 97 N CYS A 7 -2.442 1.735 1.054 1.00 0.00 N ATOM 98 CA CYS A 7 -1.231 1.142 0.499 1.00 0.00 C ATOM 99 C CYS A 7 -1.391 0.766 -0.982 1.00 0.00 C ATOM 100 O CYS A 7 -0.449 0.254 -1.582 1.00 0.00 O ATOM 101 CB CYS A 7 -0.865 -0.103 1.309 1.00 0.00 C ATOM 102 SG CYS A 7 -0.869 0.085 3.113 1.00 0.00 S ATOM 0 H CYS A 7 -3.010 1.073 1.582 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.437 1.886 0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.561 -0.900 1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.127 -0.432 1.001 1.00 0.00 H new ATOM 107 N TYR A 8 -2.569 0.998 -1.575 1.00 0.00 N ATOM 108 CA TYR A 8 -2.893 0.663 -2.955 1.00 0.00 C ATOM 109 C TYR A 8 -3.662 1.827 -3.581 1.00 0.00 C ATOM 110 O TYR A 8 -4.816 1.681 -3.981 1.00 0.00 O ATOM 111 CB TYR A 8 -3.708 -0.635 -2.986 1.00 0.00 C ATOM 112 CG TYR A 8 -2.966 -1.858 -2.481 1.00 0.00 C ATOM 113 CD1 TYR A 8 -2.044 -2.512 -3.320 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.199 -2.348 -1.183 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.386 -3.671 -2.877 1.00 0.00 C ATOM 116 CE2 TYR A 8 -2.539 -3.507 -0.740 1.00 0.00 C ATOM 117 CZ TYR A 8 -1.643 -4.177 -1.592 1.00 0.00 C ATOM 118 OH TYR A 8 -1.023 -5.320 -1.178 1.00 0.00 O ATOM 0 H TYR A 8 -3.346 1.440 -1.084 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.984 0.501 -3.535 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.608 -0.498 -2.386 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.033 -0.820 -4.010 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.842 -2.122 -4.307 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.885 -1.833 -0.527 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.682 -4.173 -3.524 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.720 -3.884 0.256 1.00 0.00 H new ATOM 0 HH TYR A 8 -1.308 -5.535 -0.265 1.00 0.00 H new ATOM 128 N GLU A 9 -3.002 2.987 -3.657 1.00 0.00 N ATOM 129 CA GLU A 9 -3.541 4.214 -4.229 1.00 0.00 C ATOM 130 C GLU A 9 -2.851 4.507 -5.559 1.00 0.00 C ATOM 131 O GLU A 9 -3.505 4.559 -6.599 1.00 0.00 O ATOM 132 CB GLU A 9 -3.347 5.375 -3.244 1.00 0.00 C ATOM 133 CG GLU A 9 -4.216 5.175 -2.001 1.00 0.00 C ATOM 134 CD GLU A 9 -4.031 6.305 -0.990 1.00 0.00 C ATOM 135 OE1 GLU A 9 -2.868 6.545 -0.600 1.00 0.00 O ATOM 136 OE2 GLU A 9 -5.061 6.909 -0.618 1.00 0.00 O ATOM 0 H GLU A 9 -2.049 3.096 -3.310 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.609 4.094 -4.413 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.298 5.443 -2.955 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.605 6.317 -3.728 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.264 5.119 -2.296 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.966 4.223 -1.532 1.00 0.00 H new ATOM 143 N LEU A 10 -1.530 4.708 -5.514 1.00 0.00 N ATOM 144 CA LEU A 10 -0.717 5.089 -6.660 1.00 0.00 C ATOM 145 C LEU A 10 0.741 4.719 -6.361 1.00 0.00 C ATOM 146 O LEU A 10 1.062 4.342 -5.235 1.00 0.00 O ATOM 147 CB LEU A 10 -0.924 6.594 -6.919 1.00 0.00 C ATOM 148 CG LEU A 10 -0.267 7.194 -8.175 1.00 0.00 C ATOM 149 CD1 LEU A 10 -0.748 6.509 -9.460 1.00 0.00 C ATOM 150 CD2 LEU A 10 -0.612 8.686 -8.246 1.00 0.00 C ATOM 0 H LEU A 10 -0.989 4.606 -4.655 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.005 4.560 -7.569 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.996 6.781 -6.978 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.552 7.139 -6.051 1.00 0.00 H new ATOM 0 HG LEU A 10 0.810 7.042 -8.099 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.258 6.965 -10.321 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.501 5.448 -9.421 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.828 6.627 -9.553 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.152 9.124 -9.132 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.694 8.807 -8.301 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.235 9.189 -7.356 1.00 0.00 H new ATOM 162 N ASP A 11 1.601 4.818 -7.384 1.00 0.00 N ATOM 163 CA ASP A 11 3.018 4.468 -7.405 1.00 0.00 C ATOM 164 C ASP A 11 3.765 4.693 -6.085 1.00 0.00 C ATOM 165 O ASP A 11 4.503 3.806 -5.659 1.00 0.00 O ATOM 166 CB ASP A 11 3.696 5.247 -8.540 1.00 0.00 C ATOM 167 CG ASP A 11 5.175 4.890 -8.668 1.00 0.00 C ATOM 168 OD1 ASP A 11 5.453 3.825 -9.261 1.00 0.00 O ATOM 169 OD2 ASP A 11 6.000 5.686 -8.169 1.00 0.00 O ATOM 0 H ASP A 11 1.293 5.174 -8.289 1.00 0.00 H new ATOM 0 HA ASP A 11 3.068 3.391 -7.568 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.188 5.034 -9.481 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.595 6.317 -8.358 1.00 0.00 H new ATOM 174 N TYR A 12 3.597 5.866 -5.456 1.00 0.00 N ATOM 175 CA TYR A 12 4.307 6.222 -4.233 1.00 0.00 C ATOM 176 C TYR A 12 4.140 5.142 -3.159 1.00 0.00 C ATOM 177 O TYR A 12 3.024 4.707 -2.878 1.00 0.00 O ATOM 178 CB TYR A 12 3.875 7.608 -3.729 1.00 0.00 C ATOM 179 CG TYR A 12 2.402 7.770 -3.391 1.00 0.00 C ATOM 180 CD1 TYR A 12 1.911 7.359 -2.136 1.00 0.00 C ATOM 181 CD2 TYR A 12 1.533 8.395 -4.304 1.00 0.00 C ATOM 182 CE1 TYR A 12 0.549 7.511 -1.823 1.00 0.00 C ATOM 183 CE2 TYR A 12 0.180 8.585 -3.974 1.00 0.00 C ATOM 184 CZ TYR A 12 -0.319 8.118 -2.747 1.00 0.00 C ATOM 185 OH TYR A 12 -1.643 8.267 -2.456 1.00 0.00 O ATOM 0 H TYR A 12 2.962 6.592 -5.788 1.00 0.00 H new ATOM 0 HA TYR A 12 5.371 6.279 -4.464 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.459 7.847 -2.840 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.135 8.345 -4.489 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.584 6.925 -1.411 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.906 8.730 -5.261 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.170 7.162 -0.874 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.477 9.091 -4.665 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.907 7.603 -1.786 1.00 0.00 H new ATOM 195 N GLU A 13 5.261 4.701 -2.575 1.00 0.00 N ATOM 196 CA GLU A 13 5.296 3.640 -1.586 1.00 0.00 C ATOM 197 C GLU A 13 5.085 4.236 -0.193 1.00 0.00 C ATOM 198 O GLU A 13 6.045 4.554 0.507 1.00 0.00 O ATOM 199 CB GLU A 13 6.608 2.859 -1.735 1.00 0.00 C ATOM 200 CG GLU A 13 6.641 1.659 -0.786 1.00 0.00 C ATOM 201 CD GLU A 13 7.798 0.718 -1.098 1.00 0.00 C ATOM 202 OE1 GLU A 13 7.651 -0.056 -2.069 1.00 0.00 O ATOM 203 OE2 GLU A 13 8.807 0.789 -0.364 1.00 0.00 O ATOM 0 H GLU A 13 6.182 5.085 -2.787 1.00 0.00 H new ATOM 0 HA GLU A 13 4.487 2.926 -1.740 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.717 2.517 -2.764 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.452 3.516 -1.526 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.727 2.012 0.242 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.700 1.113 -0.858 1.00 0.00 H new ATOM 210 N LEU A 14 3.815 4.387 0.197 1.00 0.00 N ATOM 211 CA LEU A 14 3.414 4.886 1.505 1.00 0.00 C ATOM 212 C LEU A 14 3.730 3.834 2.569 1.00 0.00 C ATOM 213 O LEU A 14 4.483 4.098 3.504 1.00 0.00 O ATOM 214 CB LEU A 14 1.918 5.243 1.460 1.00 0.00 C ATOM 215 CG LEU A 14 1.305 5.646 2.811 1.00 0.00 C ATOM 216 CD1 LEU A 14 2.051 6.809 3.472 1.00 0.00 C ATOM 217 CD2 LEU A 14 -0.154 6.058 2.587 1.00 0.00 C ATOM 0 H LEU A 14 3.024 4.159 -0.405 1.00 0.00 H new ATOM 0 HA LEU A 14 3.968 5.788 1.767 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.777 6.062 0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.367 4.387 1.069 1.00 0.00 H new ATOM 0 HG LEU A 14 1.379 4.786 3.477 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.576 7.052 4.423 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.088 6.523 3.647 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.020 7.680 2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.601 6.346 3.538 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.192 6.901 1.898 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.708 5.219 2.165 1.00 0.00 H new ATOM 229 N CYS A 15 3.153 2.639 2.408 1.00 0.00 N ATOM 230 CA CYS A 15 3.350 1.497 3.291 1.00 0.00 C ATOM 231 C CYS A 15 4.545 0.673 2.794 1.00 0.00 C ATOM 232 O CYS A 15 4.978 0.872 1.661 1.00 0.00 O ATOM 233 CB CYS A 15 2.084 0.637 3.271 1.00 0.00 C ATOM 234 SG CYS A 15 0.527 1.537 3.453 1.00 0.00 S ATOM 0 H CYS A 15 2.518 2.439 1.635 1.00 0.00 H new ATOM 0 HA CYS A 15 3.548 1.837 4.308 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.056 0.085 2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.153 -0.099 4.072 1.00 0.00 H new ATOM 239 N PRO A 16 5.089 -0.260 3.597 1.00 0.00 N ATOM 240 CA PRO A 16 6.186 -1.124 3.180 1.00 0.00 C ATOM 241 C PRO A 16 5.877 -1.927 1.911 1.00 0.00 C ATOM 242 O PRO A 16 4.714 -2.150 1.576 1.00 0.00 O ATOM 243 CB PRO A 16 6.462 -2.049 4.369 1.00 0.00 C ATOM 244 CG PRO A 16 5.977 -1.232 5.564 1.00 0.00 C ATOM 245 CD PRO A 16 4.761 -0.507 4.992 1.00 0.00 C ATOM 0 HA PRO A 16 7.056 -0.523 2.916 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.922 -2.992 4.280 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.521 -2.294 4.452 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.711 -1.867 6.409 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.738 -0.535 5.915 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.861 -1.114 5.084 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.572 0.426 5.524 1.00 0.00 H new ATOM 253 N ASP A 17 6.942 -2.357 1.221 1.00 0.00 N ATOM 254 CA ASP A 17 6.920 -3.040 -0.070 1.00 0.00 C ATOM 255 C ASP A 17 5.900 -4.179 -0.144 1.00 0.00 C ATOM 256 O ASP A 17 5.265 -4.359 -1.181 1.00 0.00 O ATOM 257 CB ASP A 17 8.318 -3.587 -0.389 1.00 0.00 C ATOM 258 CG ASP A 17 9.376 -2.488 -0.466 1.00 0.00 C ATOM 259 OD1 ASP A 17 9.769 -2.002 0.618 1.00 0.00 O ATOM 260 OD2 ASP A 17 9.776 -2.157 -1.603 1.00 0.00 O ATOM 0 H ASP A 17 7.891 -2.228 1.572 1.00 0.00 H new ATOM 0 HA ASP A 17 6.615 -2.297 -0.807 1.00 0.00 H new ATOM 0 HB2 ASP A 17 8.605 -4.309 0.376 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.287 -4.123 -1.338 1.00 0.00 H new ATOM 265 N VAL A 18 5.748 -4.948 0.942 1.00 0.00 N ATOM 266 CA VAL A 18 4.831 -6.081 1.015 1.00 0.00 C ATOM 267 C VAL A 18 3.393 -5.689 0.645 1.00 0.00 C ATOM 268 O VAL A 18 2.681 -6.488 0.040 1.00 0.00 O ATOM 269 CB VAL A 18 4.934 -6.750 2.398 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.375 -5.875 3.527 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.227 -8.111 2.411 1.00 0.00 C ATOM 0 H VAL A 18 6.269 -4.794 1.805 1.00 0.00 H new ATOM 0 HA VAL A 18 5.128 -6.816 0.267 1.00 0.00 H new ATOM 0 HB VAL A 18 5.999 -6.890 2.581 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.475 -6.399 4.477 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.930 -4.938 3.570 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.322 -5.665 3.337 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.317 -8.558 3.401 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.173 -7.976 2.169 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.688 -8.767 1.673 1.00 0.00 H new ATOM 281 N CYS A 19 2.972 -4.462 0.985 1.00 0.00 N ATOM 282 CA CYS A 19 1.636 -3.955 0.692 1.00 0.00 C ATOM 283 C CYS A 19 1.570 -3.266 -0.679 1.00 0.00 C ATOM 284 O CYS A 19 0.729 -2.392 -0.881 1.00 0.00 O ATOM 285 CB CYS A 19 1.202 -2.998 1.806 1.00 0.00 C ATOM 286 SG CYS A 19 1.181 -3.701 3.472 1.00 0.00 S ATOM 0 H CYS A 19 3.562 -3.791 1.477 1.00 0.00 H new ATOM 0 HA CYS A 19 0.949 -4.801 0.651 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.870 -2.137 1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.203 -2.627 1.574 1.00 0.00 H new ATOM 291 N TYR A 20 2.444 -3.650 -1.617 1.00 0.00 N ATOM 292 CA TYR A 20 2.466 -3.164 -2.992 1.00 0.00 C ATOM 293 C TYR A 20 2.776 -4.334 -3.925 1.00 0.00 C ATOM 294 O TYR A 20 2.018 -4.597 -4.857 1.00 0.00 O ATOM 295 CB TYR A 20 3.502 -2.042 -3.156 1.00 0.00 C ATOM 296 CG TYR A 20 3.040 -0.693 -2.643 1.00 0.00 C ATOM 297 CD1 TYR A 20 3.119 -0.390 -1.272 1.00 0.00 C ATOM 298 CD2 TYR A 20 2.524 0.263 -3.540 1.00 0.00 C ATOM 299 CE1 TYR A 20 2.645 0.843 -0.797 1.00 0.00 C ATOM 300 CE2 TYR A 20 2.082 1.510 -3.066 1.00 0.00 C ATOM 301 CZ TYR A 20 2.118 1.790 -1.690 1.00 0.00 C ATOM 302 OH TYR A 20 1.652 2.982 -1.219 1.00 0.00 O ATOM 0 H TYR A 20 3.179 -4.332 -1.428 1.00 0.00 H new ATOM 0 HA TYR A 20 1.491 -2.748 -3.247 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.414 -2.325 -2.631 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.757 -1.949 -4.212 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.544 -1.106 -0.584 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.468 0.037 -4.595 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.686 1.064 0.259 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.715 2.252 -3.759 1.00 0.00 H new ATOM 0 HH TYR A 20 1.900 3.699 -1.840 1.00 0.00 H new ATOM 312 N VAL A 21 3.893 -5.023 -3.666 1.00 0.00 N ATOM 313 CA VAL A 21 4.378 -6.162 -4.433 1.00 0.00 C ATOM 314 C VAL A 21 4.596 -7.355 -3.500 1.00 0.00 C ATOM 315 O VAL A 21 4.753 -7.193 -2.292 1.00 0.00 O ATOM 316 CB VAL A 21 5.669 -5.786 -5.185 1.00 0.00 C ATOM 317 CG1 VAL A 21 5.386 -4.717 -6.249 1.00 0.00 C ATOM 318 CG2 VAL A 21 6.781 -5.292 -4.248 1.00 0.00 C ATOM 0 H VAL A 21 4.504 -4.788 -2.884 1.00 0.00 H new ATOM 0 HA VAL A 21 3.634 -6.445 -5.178 1.00 0.00 H new ATOM 0 HB VAL A 21 6.021 -6.700 -5.663 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.311 -4.466 -6.768 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.660 -5.101 -6.966 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.985 -3.824 -5.770 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.666 -5.042 -4.833 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.439 -4.407 -3.712 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.029 -6.076 -3.533 1.00 0.00 H new