USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 168 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 11 LYS NZ :NH3+ 161:sc= -0.0163 (180deg=-0.142) USER MOD Single : A 12 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0706) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot -88:sc= 0.974 USER MOD Single : A 25 HIS : no HE2:sc= -4.52! C(o=-4.5!,f=-10!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 6 -4.094 -6.964 0.655 1.00 0.00 N ATOM 92 CA ILE A 6 -3.162 -7.589 -0.274 1.00 0.00 C ATOM 93 C ILE A 6 -1.777 -6.962 -0.165 1.00 0.00 C ATOM 94 O ILE A 6 -1.645 -5.748 -0.018 1.00 0.00 O ATOM 95 CB ILE A 6 -3.653 -7.471 -1.730 1.00 0.00 C ATOM 96 CG1 ILE A 6 -5.124 -7.881 -1.832 1.00 0.00 C ATOM 97 CG2 ILE A 6 -2.795 -8.326 -2.651 1.00 0.00 C ATOM 98 CD1 ILE A 6 -5.392 -9.291 -1.352 1.00 0.00 C ATOM 0 HA ILE A 6 -3.105 -8.643 -0.003 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.563 -6.431 -2.043 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.728 -7.186 -1.249 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.447 -7.791 -2.869 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.155 -8.231 -3.675 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.759 -7.991 -2.598 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.855 -9.369 -2.340 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.454 -9.514 -1.453 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.815 -9.995 -1.951 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.100 -9.381 -0.306 1.00 0.00 H new ATOM 110 N LEU A 7 -0.747 -7.799 -0.237 1.00 0.00 N ATOM 111 CA LEU A 7 0.628 -7.324 -0.145 1.00 0.00 C ATOM 112 C LEU A 7 1.030 -6.578 -1.412 1.00 0.00 C ATOM 113 O LEU A 7 0.678 -6.983 -2.520 1.00 0.00 O ATOM 114 CB LEU A 7 1.582 -8.499 0.093 1.00 0.00 C ATOM 115 CG LEU A 7 1.409 -9.221 1.432 1.00 0.00 C ATOM 116 CD1 LEU A 7 1.343 -8.222 2.579 1.00 0.00 C ATOM 117 CD2 LEU A 7 0.163 -10.093 1.411 1.00 0.00 C ATOM 0 H LEU A 7 -0.839 -8.808 -0.359 1.00 0.00 H new ATOM 0 HA LEU A 7 0.693 -6.636 0.698 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.449 -9.223 -0.711 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.607 -8.133 0.026 1.00 0.00 H new ATOM 0 HG LEU A 7 2.276 -9.862 1.588 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.220 -8.757 3.521 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.265 -7.641 2.609 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.497 -7.552 2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.056 -10.598 2.371 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.713 -9.471 1.229 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.252 -10.836 0.618 1.00 0.00 H new ATOM 129 N LEU A 8 1.768 -5.485 -1.245 1.00 0.00 N ATOM 130 CA LEU A 8 2.213 -4.686 -2.381 1.00 0.00 C ATOM 131 C LEU A 8 3.339 -3.744 -1.972 1.00 0.00 C ATOM 132 O LEU A 8 3.152 -2.874 -1.121 1.00 0.00 O ATOM 133 CB LEU A 8 1.042 -3.887 -2.960 1.00 0.00 C ATOM 134 CG LEU A 8 0.984 -3.839 -4.488 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.457 -3.918 -4.970 1.00 0.00 C ATOM 136 CD2 LEU A 8 1.654 -2.575 -5.006 1.00 0.00 C ATOM 0 H LEU A 8 2.070 -5.133 -0.336 1.00 0.00 H new ATOM 0 HA LEU A 8 2.592 -5.363 -3.147 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.111 -4.316 -2.589 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.096 -2.866 -2.581 1.00 0.00 H new ATOM 0 HG LEU A 8 1.524 -4.700 -4.881 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.479 -3.882 -6.059 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.904 -4.851 -4.628 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.022 -3.077 -4.568 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.604 -2.557 -6.095 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.142 -1.701 -4.604 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.697 -2.561 -4.691 1.00 0.00 H new ATOM 148 N GLU A 9 4.508 -3.926 -2.580 1.00 0.00 N ATOM 149 CA GLU A 9 5.670 -3.099 -2.275 1.00 0.00 C ATOM 150 C GLU A 9 5.861 -2.007 -3.321 1.00 0.00 C ATOM 151 O GLU A 9 5.812 -2.268 -4.524 1.00 0.00 O ATOM 152 CB GLU A 9 6.929 -3.964 -2.194 1.00 0.00 C ATOM 153 CG GLU A 9 7.257 -4.688 -3.490 1.00 0.00 C ATOM 154 CD GLU A 9 8.611 -5.366 -3.452 1.00 0.00 C ATOM 155 OE1 GLU A 9 8.674 -6.545 -3.041 1.00 0.00 O ATOM 156 OE2 GLU A 9 9.610 -4.720 -3.833 1.00 0.00 O ATOM 0 H GLU A 9 4.675 -4.641 -3.288 1.00 0.00 H new ATOM 0 HA GLU A 9 5.496 -2.623 -1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.774 -3.335 -1.916 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.804 -4.699 -1.399 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.487 -5.433 -3.690 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.234 -3.976 -4.315 1.00 0.00 H new ATOM 163 N CYS A 10 6.075 -0.780 -2.854 1.00 0.00 N ATOM 164 CA CYS A 10 6.268 0.356 -3.749 1.00 0.00 C ATOM 165 C CYS A 10 7.048 1.471 -3.057 1.00 0.00 C ATOM 166 O CYS A 10 7.117 1.524 -1.829 1.00 0.00 O ATOM 167 CB CYS A 10 4.916 0.891 -4.240 1.00 0.00 C ATOM 168 SG CYS A 10 3.464 0.050 -3.521 1.00 0.00 S ATOM 0 H CYS A 10 6.119 -0.548 -1.862 1.00 0.00 H new ATOM 0 HA CYS A 10 6.845 0.011 -4.607 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.855 1.955 -4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.874 0.797 -5.325 1.00 0.00 H new ATOM 173 N LYS A 11 7.631 2.360 -3.854 1.00 0.00 N ATOM 174 CA LYS A 11 8.403 3.477 -3.320 1.00 0.00 C ATOM 175 C LYS A 11 7.483 4.631 -2.934 1.00 0.00 C ATOM 176 O LYS A 11 7.377 4.988 -1.761 1.00 0.00 O ATOM 177 CB LYS A 11 9.434 3.949 -4.347 1.00 0.00 C ATOM 178 CG LYS A 11 10.729 3.154 -4.316 1.00 0.00 C ATOM 179 CD LYS A 11 11.930 4.032 -4.635 1.00 0.00 C ATOM 180 CE LYS A 11 12.641 4.481 -3.369 1.00 0.00 C ATOM 181 NZ LYS A 11 13.369 3.361 -2.711 1.00 0.00 N ATOM 0 H LYS A 11 7.584 2.329 -4.872 1.00 0.00 H new ATOM 0 HA LYS A 11 8.925 3.136 -2.426 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.999 3.881 -5.344 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.658 5.001 -4.168 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.857 2.704 -3.332 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.673 2.337 -5.035 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.626 3.483 -5.269 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.604 4.905 -5.200 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.344 5.278 -3.611 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.913 4.899 -2.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.084 3.746 -2.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.696 2.775 -2.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.837 2.778 -3.434 1.00 0.00 H new ATOM 195 N LYS A 12 6.814 5.206 -3.929 1.00 0.00 N ATOM 196 CA LYS A 12 5.897 6.315 -3.694 1.00 0.00 C ATOM 197 C LYS A 12 4.548 5.796 -3.209 1.00 0.00 C ATOM 198 O LYS A 12 3.972 4.887 -3.806 1.00 0.00 O ATOM 199 CB LYS A 12 5.715 7.134 -4.973 1.00 0.00 C ATOM 200 CG LYS A 12 4.866 8.381 -4.782 1.00 0.00 C ATOM 201 CD LYS A 12 5.510 9.600 -5.424 1.00 0.00 C ATOM 202 CE LYS A 12 5.084 10.884 -4.732 1.00 0.00 C ATOM 203 NZ LYS A 12 3.760 11.365 -5.218 1.00 0.00 N ATOM 0 H LYS A 12 6.890 4.922 -4.906 1.00 0.00 H new ATOM 0 HA LYS A 12 6.323 6.957 -2.923 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.695 7.426 -5.350 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.255 6.505 -5.735 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.879 8.220 -5.215 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.721 8.564 -3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.595 9.505 -5.381 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.236 9.645 -6.478 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.037 10.718 -3.656 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.835 11.655 -4.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.620 12.352 -4.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.729 11.306 -6.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.006 10.773 -4.815 1.00 0.00 H new ATOM 217 N ASP A 13 4.051 6.372 -2.118 1.00 0.00 N ATOM 218 CA ASP A 13 2.773 5.955 -1.552 1.00 0.00 C ATOM 219 C ASP A 13 1.662 6.005 -2.592 1.00 0.00 C ATOM 220 O ASP A 13 0.757 5.170 -2.584 1.00 0.00 O ATOM 221 CB ASP A 13 2.406 6.819 -0.344 1.00 0.00 C ATOM 222 CG ASP A 13 3.528 6.897 0.674 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.678 7.164 0.270 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.254 6.692 1.876 1.00 0.00 O ATOM 0 H ASP A 13 4.513 7.126 -1.610 1.00 0.00 H new ATOM 0 HA ASP A 13 2.882 4.922 -1.223 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.156 7.824 -0.683 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.514 6.412 0.133 1.00 0.00 H new ATOM 229 N SER A 14 1.741 6.981 -3.486 1.00 0.00 N ATOM 230 CA SER A 14 0.749 7.137 -4.543 1.00 0.00 C ATOM 231 C SER A 14 0.589 5.843 -5.337 1.00 0.00 C ATOM 232 O SER A 14 -0.503 5.521 -5.805 1.00 0.00 O ATOM 233 CB SER A 14 1.146 8.278 -5.480 1.00 0.00 C ATOM 234 OG SER A 14 0.004 8.965 -5.962 1.00 0.00 O ATOM 0 H SER A 14 2.484 7.679 -3.501 1.00 0.00 H new ATOM 0 HA SER A 14 -0.207 7.375 -4.076 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.798 8.975 -4.953 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.716 7.881 -6.320 1.00 0.00 H new ATOM 0 HG SER A 14 0.286 9.691 -6.557 1.00 0.00 H new ATOM 239 N ASP A 15 1.690 5.110 -5.489 1.00 0.00 N ATOM 240 CA ASP A 15 1.683 3.855 -6.234 1.00 0.00 C ATOM 241 C ASP A 15 0.575 2.921 -5.755 1.00 0.00 C ATOM 242 O ASP A 15 0.005 2.167 -6.545 1.00 0.00 O ATOM 243 CB ASP A 15 3.040 3.159 -6.108 1.00 0.00 C ATOM 244 CG ASP A 15 3.492 2.533 -7.412 1.00 0.00 C ATOM 245 OD1 ASP A 15 3.119 3.057 -8.483 1.00 0.00 O ATOM 246 OD2 ASP A 15 4.217 1.517 -7.363 1.00 0.00 O ATOM 0 H ASP A 15 2.600 5.365 -5.105 1.00 0.00 H new ATOM 0 HA ASP A 15 1.492 4.094 -7.280 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.786 3.881 -5.777 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.980 2.388 -5.340 1.00 0.00 H new ATOM 251 N CYS A 16 0.283 2.959 -4.458 1.00 0.00 N ATOM 252 CA CYS A 16 -0.745 2.098 -3.879 1.00 0.00 C ATOM 253 C CYS A 16 -2.036 2.163 -4.686 1.00 0.00 C ATOM 254 O CYS A 16 -2.159 2.948 -5.627 1.00 0.00 O ATOM 255 CB CYS A 16 -1.012 2.474 -2.417 1.00 0.00 C ATOM 256 SG CYS A 16 -1.521 1.077 -1.358 1.00 0.00 S ATOM 0 H CYS A 16 0.743 3.576 -3.788 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.374 1.074 -3.911 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.110 2.921 -1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.789 3.238 -2.387 1.00 0.00 H new ATOM 261 N LEU A 17 -2.990 1.322 -4.316 1.00 0.00 N ATOM 262 CA LEU A 17 -4.273 1.265 -5.007 1.00 0.00 C ATOM 263 C LEU A 17 -5.405 1.750 -4.111 1.00 0.00 C ATOM 264 O LEU A 17 -5.224 1.941 -2.909 1.00 0.00 O ATOM 265 CB LEU A 17 -4.560 -0.164 -5.474 1.00 0.00 C ATOM 266 CG LEU A 17 -4.795 -1.177 -4.351 1.00 0.00 C ATOM 267 CD1 LEU A 17 -6.273 -1.253 -4.001 1.00 0.00 C ATOM 268 CD2 LEU A 17 -4.269 -2.547 -4.751 1.00 0.00 C ATOM 0 H LEU A 17 -2.901 0.667 -3.539 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.215 1.924 -5.873 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.438 -0.150 -6.119 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.723 -0.506 -6.082 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.250 -0.844 -3.467 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.421 -1.978 -3.201 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.620 -0.274 -3.672 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.840 -1.562 -4.880 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.444 -3.255 -3.941 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.786 -2.887 -5.648 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.199 -2.482 -4.951 1.00 0.00 H new ATOM 280 N ALA A 18 -6.578 1.951 -4.709 1.00 0.00 N ATOM 281 CA ALA A 18 -7.746 2.415 -3.970 1.00 0.00 C ATOM 282 C ALA A 18 -7.406 3.657 -3.139 1.00 0.00 C ATOM 283 O ALA A 18 -6.915 4.649 -3.678 1.00 0.00 O ATOM 284 CB ALA A 18 -8.291 1.289 -3.100 1.00 0.00 C ATOM 0 H ALA A 18 -6.743 1.799 -5.704 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.523 2.703 -4.678 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.163 1.643 -2.551 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.576 0.447 -3.731 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.523 0.970 -2.395 1.00 0.00 H new ATOM 290 N GLU A 19 -7.661 3.608 -1.833 1.00 0.00 N ATOM 291 CA GLU A 19 -7.369 4.736 -0.960 1.00 0.00 C ATOM 292 C GLU A 19 -6.404 4.327 0.150 1.00 0.00 C ATOM 293 O GLU A 19 -6.682 4.526 1.332 1.00 0.00 O ATOM 294 CB GLU A 19 -8.661 5.290 -0.356 1.00 0.00 C ATOM 295 CG GLU A 19 -8.636 6.794 -0.141 1.00 0.00 C ATOM 296 CD GLU A 19 -9.950 7.329 0.396 1.00 0.00 C ATOM 297 OE1 GLU A 19 -11.010 6.953 -0.148 1.00 0.00 O ATOM 298 OE2 GLU A 19 -9.918 8.124 1.359 1.00 0.00 O ATOM 0 H GLU A 19 -8.068 2.801 -1.360 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.896 5.515 -1.558 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.495 5.039 -1.011 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.846 4.798 0.599 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.835 7.045 0.554 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.405 7.288 -1.085 1.00 0.00 H new ATOM 305 N CYS A 20 -5.265 3.757 -0.240 1.00 0.00 N ATOM 306 CA CYS A 20 -4.262 3.329 0.722 1.00 0.00 C ATOM 307 C CYS A 20 -2.909 3.924 0.362 1.00 0.00 C ATOM 308 O CYS A 20 -2.812 4.753 -0.544 1.00 0.00 O ATOM 309 CB CYS A 20 -4.179 1.801 0.763 1.00 0.00 C ATOM 310 SG CYS A 20 -5.174 1.042 2.088 1.00 0.00 S ATOM 0 H CYS A 20 -5.018 3.583 -1.214 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.550 3.684 1.711 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.507 1.403 -0.197 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.137 1.507 0.891 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.467 0.974 3.177 1.00 0.00 H new ATOM 315 N VAL A 21 -1.868 3.509 1.069 1.00 0.00 N ATOM 316 CA VAL A 21 -0.535 4.024 0.803 1.00 0.00 C ATOM 317 C VAL A 21 0.487 2.902 0.655 1.00 0.00 C ATOM 318 O VAL A 21 0.284 1.784 1.128 1.00 0.00 O ATOM 319 CB VAL A 21 -0.071 4.994 1.910 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.074 6.125 2.082 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.138 4.256 3.225 1.00 0.00 C ATOM 0 H VAL A 21 -1.920 2.824 1.823 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.598 4.566 -0.140 1.00 0.00 H new ATOM 0 HB VAL A 21 0.884 5.424 1.609 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.731 6.799 2.867 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.166 6.675 1.145 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.044 5.712 2.357 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.465 4.961 3.990 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.799 3.793 3.535 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.898 3.486 3.093 1.00 0.00 H new ATOM 331 N CYS A 22 1.588 3.232 -0.001 1.00 0.00 N ATOM 332 CA CYS A 22 2.678 2.289 -0.230 1.00 0.00 C ATOM 333 C CYS A 22 3.789 2.521 0.789 1.00 0.00 C ATOM 334 O CYS A 22 4.167 3.661 1.059 1.00 0.00 O ATOM 335 CB CYS A 22 3.228 2.445 -1.655 1.00 0.00 C ATOM 336 SG CYS A 22 2.263 1.570 -2.925 1.00 0.00 S ATOM 0 H CYS A 22 1.754 4.160 -0.391 1.00 0.00 H new ATOM 0 HA CYS A 22 2.295 1.275 -0.114 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.261 3.505 -1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.255 2.080 -1.678 1.00 0.00 H new ATOM 341 N LEU A 23 4.296 1.438 1.367 1.00 0.00 N ATOM 342 CA LEU A 23 5.350 1.532 2.371 1.00 0.00 C ATOM 343 C LEU A 23 6.722 1.247 1.770 1.00 0.00 C ATOM 344 O LEU A 23 6.858 0.415 0.873 1.00 0.00 O ATOM 345 CB LEU A 23 5.068 0.563 3.520 1.00 0.00 C ATOM 346 CG LEU A 23 3.629 0.579 4.041 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.242 -0.785 4.594 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.460 1.657 5.102 1.00 0.00 C ATOM 0 H LEU A 23 3.995 0.486 1.158 1.00 0.00 H new ATOM 0 HA LEU A 23 5.358 2.553 2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.308 -0.448 3.190 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.740 0.797 4.346 1.00 0.00 H new ATOM 0 HG LEU A 23 2.964 0.808 3.208 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.215 -0.752 4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.323 -1.533 3.806 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.910 -1.048 5.414 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.431 1.655 5.462 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.136 1.458 5.934 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.692 2.631 4.671 1.00 0.00 H new ATOM 360 N GLU A 24 7.732 1.952 2.272 1.00 0.00 N ATOM 361 CA GLU A 24 9.101 1.794 1.792 1.00 0.00 C ATOM 362 C GLU A 24 9.565 0.344 1.891 1.00 0.00 C ATOM 363 O GLU A 24 10.111 -0.205 0.935 1.00 0.00 O ATOM 364 CB GLU A 24 10.048 2.697 2.586 1.00 0.00 C ATOM 365 CG GLU A 24 9.976 2.482 4.090 1.00 0.00 C ATOM 366 CD GLU A 24 10.802 3.490 4.862 1.00 0.00 C ATOM 367 OE1 GLU A 24 12.042 3.479 4.717 1.00 0.00 O ATOM 368 OE2 GLU A 24 10.209 4.293 5.613 1.00 0.00 O ATOM 0 H GLU A 24 7.627 2.642 3.016 1.00 0.00 H new ATOM 0 HA GLU A 24 9.119 2.084 0.742 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.070 2.521 2.251 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.814 3.738 2.365 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.937 2.545 4.413 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.323 1.476 4.327 1.00 0.00 H new ATOM 375 N HIS A 25 9.348 -0.274 3.050 1.00 0.00 N ATOM 376 CA HIS A 25 9.753 -1.664 3.255 1.00 0.00 C ATOM 377 C HIS A 25 9.190 -2.552 2.153 1.00 0.00 C ATOM 378 O HIS A 25 9.762 -3.593 1.827 1.00 0.00 O ATOM 379 CB HIS A 25 9.315 -2.187 4.631 1.00 0.00 C ATOM 380 CG HIS A 25 8.117 -1.499 5.211 1.00 0.00 C ATOM 381 ND1 HIS A 25 8.199 -0.327 5.933 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.804 -1.831 5.187 1.00 0.00 C ATOM 383 CE1 HIS A 25 6.991 0.030 6.330 1.00 0.00 C ATOM 384 NE2 HIS A 25 6.126 -0.865 5.889 1.00 0.00 N ATOM 0 H HIS A 25 8.898 0.161 3.856 1.00 0.00 H new ATOM 0 HA HIS A 25 10.842 -1.696 3.217 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.100 -3.252 4.548 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.148 -2.083 5.326 1.00 0.00 H new ATOM 0 HD1 HIS A 25 9.059 0.185 6.130 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.371 -2.695 4.705 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.751 0.905 6.916 1.00 0.00 H new ATOM 393 N GLY A 26 8.076 -2.124 1.572 1.00 0.00 N ATOM 394 CA GLY A 26 7.466 -2.880 0.499 1.00 0.00 C ATOM 395 C GLY A 26 6.133 -3.488 0.881 1.00 0.00 C ATOM 396 O GLY A 26 5.999 -4.710 0.944 1.00 0.00 O ATOM 0 H GLY A 26 7.585 -1.267 1.826 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.327 -2.228 -0.363 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.146 -3.675 0.191 1.00 0.00 H new ATOM 400 N TYR A 27 5.140 -2.636 1.125 1.00 0.00 N ATOM 401 CA TYR A 27 3.804 -3.099 1.492 1.00 0.00 C ATOM 402 C TYR A 27 2.790 -1.960 1.406 1.00 0.00 C ATOM 403 O TYR A 27 3.112 -0.807 1.693 1.00 0.00 O ATOM 404 CB TYR A 27 3.807 -3.679 2.907 1.00 0.00 C ATOM 405 CG TYR A 27 4.317 -5.100 2.990 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.912 -6.060 2.070 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.202 -5.482 3.989 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.378 -7.360 2.144 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.673 -6.779 4.070 1.00 0.00 C ATOM 410 CZ TYR A 27 5.257 -7.714 3.145 1.00 0.00 C ATOM 411 OH TYR A 27 5.723 -9.007 3.223 1.00 0.00 O ATOM 0 H TYR A 27 5.235 -1.622 1.075 1.00 0.00 H new ATOM 0 HA TYR A 27 3.516 -3.879 0.787 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.422 -3.046 3.547 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.793 -3.644 3.305 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.223 -5.786 1.285 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.528 -4.753 4.716 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.055 -8.094 1.421 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.363 -7.059 4.853 1.00 0.00 H new ATOM 0 HH TYR A 27 6.334 -9.089 3.984 1.00 0.00 H new ATOM 421 N CYS A 28 1.565 -2.292 1.014 1.00 0.00 N ATOM 422 CA CYS A 28 0.501 -1.297 0.895 1.00 0.00 C ATOM 423 C CYS A 28 -0.400 -1.323 2.126 1.00 0.00 C ATOM 424 O CYS A 28 -1.084 -2.312 2.387 1.00 0.00 O ATOM 425 CB CYS A 28 -0.340 -1.555 -0.361 1.00 0.00 C ATOM 426 SG CYS A 28 -0.096 -0.335 -1.693 1.00 0.00 S ATOM 0 H CYS A 28 1.282 -3.242 0.773 1.00 0.00 H new ATOM 0 HA CYS A 28 0.967 -0.315 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.102 -2.547 -0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.394 -1.565 -0.082 1.00 0.00 H new ATOM 431 N GLY A 29 -0.390 -0.229 2.881 1.00 0.00 N ATOM 432 CA GLY A 29 -1.208 -0.146 4.077 1.00 0.00 C ATOM 433 C GLY A 29 -1.757 1.248 4.311 1.00 0.00 C ATOM 434 O GLY A 29 -1.068 2.054 4.969 1.00 0.00 O ATOM 435 OXT GLY A 29 -2.877 1.531 3.834 1.00 0.00 O ATOM 0 H GLY A 29 0.170 0.601 2.686 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.036 -0.850 3.996 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.615 -0.449 4.940 1.00 0.00 H new