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+ -178:sc= 0 (180deg=-0.00212) USER MOD Single : A 12 LYS NZ :NH3+ -118:sc= 0 (180deg=-0.113) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -6.14! C(o=-6.1!,f=-7.9!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 6 -4.100 -6.869 0.479 1.00 0.00 N ATOM 92 CA ILE A 6 -3.213 -7.498 -0.491 1.00 0.00 C ATOM 93 C ILE A 6 -1.816 -6.891 -0.429 1.00 0.00 C ATOM 94 O ILE A 6 -1.647 -5.681 -0.583 1.00 0.00 O ATOM 95 CB ILE A 6 -3.757 -7.358 -1.925 1.00 0.00 C ATOM 96 CG1 ILE A 6 -5.229 -7.774 -1.979 1.00 0.00 C ATOM 97 CG2 ILE A 6 -2.929 -8.191 -2.890 1.00 0.00 C ATOM 98 CD1 ILE A 6 -5.458 -9.235 -1.660 1.00 0.00 C ATOM 0 HA ILE A 6 -3.161 -8.556 -0.233 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.684 -6.313 -2.225 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.796 -7.164 -1.276 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.621 -7.562 -2.974 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.326 -8.081 -3.899 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.894 -7.851 -2.869 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.972 -9.239 -2.595 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.524 -9.457 -1.718 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.919 -9.853 -2.378 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.097 -9.449 -0.654 1.00 0.00 H new ATOM 110 N LEU A 7 -0.817 -7.737 -0.201 1.00 0.00 N ATOM 111 CA LEU A 7 0.568 -7.284 -0.118 1.00 0.00 C ATOM 112 C LEU A 7 0.979 -6.555 -1.392 1.00 0.00 C ATOM 113 O LEU A 7 0.622 -6.966 -2.496 1.00 0.00 O ATOM 114 CB LEU A 7 1.500 -8.471 0.124 1.00 0.00 C ATOM 115 CG LEU A 7 1.234 -9.252 1.412 1.00 0.00 C ATOM 116 CD1 LEU A 7 2.086 -10.511 1.457 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.500 -8.379 2.630 1.00 0.00 C ATOM 0 H LEU A 7 -0.940 -8.741 -0.070 1.00 0.00 H new ATOM 0 HA LEU A 7 0.647 -6.590 0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.419 -9.155 -0.721 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.528 -8.108 0.143 1.00 0.00 H new ATOM 0 HG LEU A 7 0.185 -9.548 1.426 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.884 -11.054 2.380 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.845 -11.144 0.603 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.141 -10.238 1.420 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.306 -8.951 3.537 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.540 -8.052 2.623 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.845 -7.508 2.603 1.00 0.00 H new ATOM 129 N LEU A 8 1.732 -5.471 -1.234 1.00 0.00 N ATOM 130 CA LEU A 8 2.191 -4.690 -2.377 1.00 0.00 C ATOM 131 C LEU A 8 3.322 -3.754 -1.972 1.00 0.00 C ATOM 132 O LEU A 8 3.139 -2.879 -1.126 1.00 0.00 O ATOM 133 CB LEU A 8 1.033 -3.887 -2.971 1.00 0.00 C ATOM 134 CG LEU A 8 1.108 -3.663 -4.482 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.287 -3.520 -5.070 1.00 0.00 C ATOM 136 CD2 LEU A 8 1.950 -2.436 -4.796 1.00 0.00 C ATOM 0 H LEU A 8 2.037 -5.114 -0.328 1.00 0.00 H new ATOM 0 HA LEU A 8 2.567 -5.380 -3.132 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.099 -4.400 -2.741 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.993 -2.916 -2.477 1.00 0.00 H new ATOM 0 HG LEU A 8 1.584 -4.532 -4.937 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.214 -3.361 -6.146 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.859 -4.427 -4.875 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.790 -2.669 -4.611 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.993 -2.291 -5.875 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.502 -1.558 -4.329 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.959 -2.578 -4.408 1.00 0.00 H new ATOM 148 N GLU A 9 4.488 -3.946 -2.580 1.00 0.00 N ATOM 149 CA GLU A 9 5.656 -3.124 -2.279 1.00 0.00 C ATOM 150 C GLU A 9 5.850 -2.038 -3.330 1.00 0.00 C ATOM 151 O GLU A 9 5.799 -2.303 -4.531 1.00 0.00 O ATOM 152 CB GLU A 9 6.909 -3.997 -2.202 1.00 0.00 C ATOM 153 CG GLU A 9 7.238 -4.704 -3.506 1.00 0.00 C ATOM 154 CD GLU A 9 8.379 -4.045 -4.256 1.00 0.00 C ATOM 155 OE1 GLU A 9 8.521 -2.808 -4.152 1.00 0.00 O ATOM 156 OE2 GLU A 9 9.129 -4.764 -4.949 1.00 0.00 O ATOM 0 H GLU A 9 4.650 -4.665 -3.285 1.00 0.00 H new ATOM 0 HA GLU A 9 5.489 -2.644 -1.315 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.757 -3.377 -1.911 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.775 -4.742 -1.418 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.497 -5.742 -3.297 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.352 -4.719 -4.140 1.00 0.00 H new ATOM 163 N CYS A 10 6.065 -0.811 -2.867 1.00 0.00 N ATOM 164 CA CYS A 10 6.260 0.322 -3.766 1.00 0.00 C ATOM 165 C CYS A 10 7.073 1.422 -3.089 1.00 0.00 C ATOM 166 O CYS A 10 7.197 1.451 -1.864 1.00 0.00 O ATOM 167 CB CYS A 10 4.906 0.878 -4.226 1.00 0.00 C ATOM 168 SG CYS A 10 3.460 0.041 -3.494 1.00 0.00 S ATOM 0 H CYS A 10 6.109 -0.575 -1.876 1.00 0.00 H new ATOM 0 HA CYS A 10 6.814 -0.030 -4.637 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.860 1.939 -3.979 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.845 0.800 -5.311 1.00 0.00 H new ATOM 173 N LYS A 11 7.620 2.327 -3.894 1.00 0.00 N ATOM 174 CA LYS A 11 8.417 3.432 -3.374 1.00 0.00 C ATOM 175 C LYS A 11 7.520 4.592 -2.953 1.00 0.00 C ATOM 176 O LYS A 11 7.471 4.958 -1.779 1.00 0.00 O ATOM 177 CB LYS A 11 9.422 3.905 -4.426 1.00 0.00 C ATOM 178 CG LYS A 11 10.744 3.155 -4.385 1.00 0.00 C ATOM 179 CD LYS A 11 11.268 2.870 -5.784 1.00 0.00 C ATOM 180 CE LYS A 11 12.782 2.727 -5.793 1.00 0.00 C ATOM 181 NZ LYS A 11 13.465 4.050 -5.745 1.00 0.00 N ATOM 0 H LYS A 11 7.526 2.317 -4.910 1.00 0.00 H new ATOM 0 HA LYS A 11 8.961 3.077 -2.499 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.980 3.791 -5.416 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.613 4.969 -4.282 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.479 3.741 -3.833 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.614 2.217 -3.846 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.813 1.956 -6.165 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.974 3.677 -6.455 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.095 2.126 -4.939 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.091 2.191 -6.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.495 3.911 -5.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.160 4.628 -6.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.217 4.537 -4.860 1.00 0.00 H new ATOM 195 N LYS A 12 6.808 5.163 -3.919 1.00 0.00 N ATOM 196 CA LYS A 12 5.908 6.277 -3.650 1.00 0.00 C ATOM 197 C LYS A 12 4.552 5.768 -3.172 1.00 0.00 C ATOM 198 O LYS A 12 3.976 4.860 -3.770 1.00 0.00 O ATOM 199 CB LYS A 12 5.731 7.134 -4.906 1.00 0.00 C ATOM 200 CG LYS A 12 4.834 8.342 -4.696 1.00 0.00 C ATOM 201 CD LYS A 12 5.205 9.480 -5.634 1.00 0.00 C ATOM 202 CE LYS A 12 4.621 9.271 -7.022 1.00 0.00 C ATOM 203 NZ LYS A 12 5.540 8.496 -7.901 1.00 0.00 N ATOM 0 H LYS A 12 6.837 4.872 -4.896 1.00 0.00 H new ATOM 0 HA LYS A 12 6.348 6.889 -2.863 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.710 7.473 -5.245 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.314 6.516 -5.702 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.795 8.058 -4.860 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.913 8.680 -3.663 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.843 10.423 -5.224 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.290 9.557 -5.703 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.669 8.746 -6.940 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.413 10.239 -7.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.817 9.081 -8.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.389 8.226 -7.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.057 7.639 -8.239 1.00 0.00 H new ATOM 217 N ASP A 13 4.051 6.351 -2.087 1.00 0.00 N ATOM 218 CA ASP A 13 2.766 5.944 -1.529 1.00 0.00 C ATOM 219 C ASP A 13 1.666 5.992 -2.579 1.00 0.00 C ATOM 220 O ASP A 13 0.756 5.162 -2.576 1.00 0.00 O ATOM 221 CB ASP A 13 2.391 6.817 -0.330 1.00 0.00 C ATOM 222 CG ASP A 13 3.501 6.899 0.700 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.590 6.338 0.449 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.282 7.524 1.759 1.00 0.00 O ATOM 0 H ASP A 13 4.514 7.104 -1.578 1.00 0.00 H new ATOM 0 HA ASP A 13 2.868 4.913 -1.191 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.148 7.821 -0.678 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.493 6.416 0.140 1.00 0.00 H new ATOM 229 N SER A 14 1.760 6.962 -3.480 1.00 0.00 N ATOM 230 CA SER A 14 0.778 7.118 -4.547 1.00 0.00 C ATOM 231 C SER A 14 0.628 5.825 -5.343 1.00 0.00 C ATOM 232 O SER A 14 -0.458 5.504 -5.826 1.00 0.00 O ATOM 233 CB SER A 14 1.186 8.260 -5.481 1.00 0.00 C ATOM 234 OG SER A 14 0.063 8.776 -6.174 1.00 0.00 O ATOM 0 H SER A 14 2.509 7.655 -3.493 1.00 0.00 H new ATOM 0 HA SER A 14 -0.183 7.356 -4.090 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.658 9.055 -4.904 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.926 7.902 -6.197 1.00 0.00 H new ATOM 0 HG SER A 14 0.349 9.505 -6.763 1.00 0.00 H new ATOM 239 N ASP A 15 1.730 5.091 -5.483 1.00 0.00 N ATOM 240 CA ASP A 15 1.731 3.837 -6.229 1.00 0.00 C ATOM 241 C ASP A 15 0.616 2.904 -5.765 1.00 0.00 C ATOM 242 O ASP A 15 0.056 2.151 -6.562 1.00 0.00 O ATOM 243 CB ASP A 15 3.086 3.139 -6.088 1.00 0.00 C ATOM 244 CG ASP A 15 3.525 2.464 -7.372 1.00 0.00 C ATOM 245 OD1 ASP A 15 3.500 3.127 -8.430 1.00 0.00 O ATOM 246 OD2 ASP A 15 3.896 1.273 -7.319 1.00 0.00 O ATOM 0 H ASP A 15 2.635 5.345 -5.088 1.00 0.00 H new ATOM 0 HA ASP A 15 1.553 4.077 -7.277 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.838 3.869 -5.789 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.028 2.397 -5.292 1.00 0.00 H new ATOM 251 N CYS A 16 0.311 2.942 -4.471 1.00 0.00 N ATOM 252 CA CYS A 16 -0.723 2.080 -3.904 1.00 0.00 C ATOM 253 C CYS A 16 -2.006 2.142 -4.724 1.00 0.00 C ATOM 254 O CYS A 16 -2.125 2.934 -5.658 1.00 0.00 O ATOM 255 CB CYS A 16 -1.008 2.456 -2.443 1.00 0.00 C ATOM 256 SG CYS A 16 -1.537 1.059 -1.393 1.00 0.00 S ATOM 0 H CYS A 16 0.764 3.559 -3.796 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.349 1.056 -3.934 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.109 2.898 -2.013 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.782 3.223 -2.423 1.00 0.00 H new ATOM 261 N LEU A 17 -2.954 1.289 -4.369 1.00 0.00 N ATOM 262 CA LEU A 17 -4.231 1.225 -5.071 1.00 0.00 C ATOM 263 C LEU A 17 -5.376 1.669 -4.170 1.00 0.00 C ATOM 264 O LEU A 17 -5.191 1.873 -2.970 1.00 0.00 O ATOM 265 CB LEU A 17 -4.487 -0.197 -5.575 1.00 0.00 C ATOM 266 CG LEU A 17 -4.651 -1.253 -4.479 1.00 0.00 C ATOM 267 CD1 LEU A 17 -6.068 -1.234 -3.926 1.00 0.00 C ATOM 268 CD2 LEU A 17 -4.305 -2.635 -5.014 1.00 0.00 C ATOM 0 H LEU A 17 -2.865 0.629 -3.597 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.181 1.905 -5.922 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.386 -0.192 -6.191 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.660 -0.491 -6.221 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.963 -1.016 -3.668 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.165 -1.991 -3.148 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.281 -0.252 -3.505 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.775 -1.445 -4.729 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.427 -3.373 -4.221 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.968 -2.880 -5.844 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.272 -2.643 -5.361 1.00 0.00 H new ATOM 280 N ALA A 18 -6.561 1.816 -4.757 1.00 0.00 N ATOM 281 CA ALA A 18 -7.737 2.238 -4.007 1.00 0.00 C ATOM 282 C ALA A 18 -7.438 3.502 -3.194 1.00 0.00 C ATOM 283 O ALA A 18 -6.999 4.508 -3.752 1.00 0.00 O ATOM 284 CB ALA A 18 -8.222 1.099 -3.116 1.00 0.00 C ATOM 0 H ALA A 18 -6.731 1.649 -5.749 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.535 2.485 -4.707 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.101 1.422 -2.559 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.480 0.239 -3.733 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.432 0.821 -2.418 1.00 0.00 H new ATOM 290 N GLU A 19 -7.670 3.456 -1.883 1.00 0.00 N ATOM 291 CA GLU A 19 -7.412 4.606 -1.028 1.00 0.00 C ATOM 292 C GLU A 19 -6.462 4.235 0.108 1.00 0.00 C ATOM 293 O GLU A 19 -6.775 4.433 1.282 1.00 0.00 O ATOM 294 CB GLU A 19 -8.726 5.152 -0.465 1.00 0.00 C ATOM 295 CG GLU A 19 -8.819 6.669 -0.504 1.00 0.00 C ATOM 296 CD GLU A 19 -8.556 7.305 0.847 1.00 0.00 C ATOM 297 OE1 GLU A 19 -7.885 6.665 1.684 1.00 0.00 O ATOM 298 OE2 GLU A 19 -9.020 8.443 1.068 1.00 0.00 O ATOM 0 H GLU A 19 -8.034 2.638 -1.395 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.938 5.381 -1.630 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.557 4.730 -1.030 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.838 4.815 0.566 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.102 7.055 -1.229 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.811 6.960 -0.851 1.00 0.00 H new ATOM 305 N CYS A 20 -5.295 3.703 -0.250 1.00 0.00 N ATOM 306 CA CYS A 20 -4.301 3.315 0.739 1.00 0.00 C ATOM 307 C CYS A 20 -2.952 3.921 0.383 1.00 0.00 C ATOM 308 O CYS A 20 -2.866 4.787 -0.489 1.00 0.00 O ATOM 309 CB CYS A 20 -4.199 1.790 0.822 1.00 0.00 C ATOM 310 SG CYS A 20 -4.944 1.080 2.326 1.00 0.00 S ATOM 0 H CYS A 20 -5.018 3.532 -1.217 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.608 3.691 1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.684 1.355 -0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.148 1.503 0.779 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.812 -0.213 2.307 1.00 0.00 H new ATOM 315 N VAL A 21 -1.901 3.474 1.054 1.00 0.00 N ATOM 316 CA VAL A 21 -0.570 3.996 0.786 1.00 0.00 C ATOM 317 C VAL A 21 0.460 2.881 0.656 1.00 0.00 C ATOM 318 O VAL A 21 0.258 1.763 1.130 1.00 0.00 O ATOM 319 CB VAL A 21 -0.117 4.983 1.881 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.122 6.115 2.027 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.083 4.265 3.209 1.00 0.00 C ATOM 0 H VAL A 21 -1.942 2.759 1.780 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.634 4.526 -0.165 1.00 0.00 H new ATOM 0 HB VAL A 21 0.840 5.410 1.581 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.786 6.802 2.804 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.207 6.650 1.081 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.094 5.705 2.300 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.402 4.982 3.966 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.855 3.804 3.519 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.845 3.494 3.095 1.00 0.00 H new ATOM 331 N CYS A 22 1.567 3.216 0.013 1.00 0.00 N ATOM 332 CA CYS A 22 2.666 2.279 -0.198 1.00 0.00 C ATOM 333 C CYS A 22 3.761 2.522 0.835 1.00 0.00 C ATOM 334 O CYS A 22 4.125 3.665 1.110 1.00 0.00 O ATOM 335 CB CYS A 22 3.229 2.430 -1.618 1.00 0.00 C ATOM 336 SG CYS A 22 2.264 1.565 -2.895 1.00 0.00 S ATOM 0 H CYS A 22 1.732 4.143 -0.378 1.00 0.00 H new ATOM 0 HA CYS A 22 2.291 1.262 -0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.275 3.490 -1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.252 2.054 -1.634 1.00 0.00 H new ATOM 341 N LEU A 23 4.269 1.442 1.420 1.00 0.00 N ATOM 342 CA LEU A 23 5.304 1.542 2.440 1.00 0.00 C ATOM 343 C LEU A 23 6.688 1.267 1.860 1.00 0.00 C ATOM 344 O LEU A 23 6.852 0.418 0.983 1.00 0.00 O ATOM 345 CB LEU A 23 4.997 0.576 3.587 1.00 0.00 C ATOM 346 CG LEU A 23 3.566 0.664 4.126 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.230 -0.556 4.969 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.378 1.939 4.934 1.00 0.00 C ATOM 0 H LEU A 23 3.980 0.488 1.204 1.00 0.00 H new ATOM 0 HA LEU A 23 5.309 2.562 2.824 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.181 -0.443 3.246 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.692 0.770 4.404 1.00 0.00 H new ATOM 0 HG LEU A 23 2.883 0.689 3.277 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.209 -0.471 5.341 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.321 -1.455 4.360 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.919 -0.617 5.811 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.356 1.985 5.309 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.073 1.943 5.774 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.570 2.804 4.299 1.00 0.00 H new ATOM 360 N GLU A 24 7.676 2.011 2.351 1.00 0.00 N ATOM 361 CA GLU A 24 9.056 1.886 1.886 1.00 0.00 C ATOM 362 C GLU A 24 9.561 0.445 1.944 1.00 0.00 C ATOM 363 O GLU A 24 10.176 -0.038 0.994 1.00 0.00 O ATOM 364 CB GLU A 24 9.978 2.791 2.708 1.00 0.00 C ATOM 365 CG GLU A 24 9.650 2.823 4.193 1.00 0.00 C ATOM 366 CD GLU A 24 10.887 2.764 5.065 1.00 0.00 C ATOM 367 OE1 GLU A 24 11.876 2.124 4.650 1.00 0.00 O ATOM 368 OE2 GLU A 24 10.868 3.356 6.165 1.00 0.00 O ATOM 0 H GLU A 24 7.545 2.714 3.078 1.00 0.00 H new ATOM 0 HA GLU A 24 9.070 2.198 0.842 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.007 2.455 2.581 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.922 3.805 2.312 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.094 3.733 4.419 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.999 1.983 4.436 1.00 0.00 H new ATOM 375 N HIS A 25 9.315 -0.239 3.059 1.00 0.00 N ATOM 376 CA HIS A 25 9.770 -1.617 3.211 1.00 0.00 C ATOM 377 C HIS A 25 9.192 -2.507 2.118 1.00 0.00 C ATOM 378 O HIS A 25 9.766 -3.542 1.778 1.00 0.00 O ATOM 379 CB HIS A 25 9.407 -2.165 4.594 1.00 0.00 C ATOM 380 CG HIS A 25 7.984 -1.928 4.988 1.00 0.00 C ATOM 381 ND1 HIS A 25 7.605 -0.956 5.889 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.844 -2.555 4.613 1.00 0.00 C ATOM 383 CE1 HIS A 25 6.295 -0.997 6.052 1.00 0.00 C ATOM 384 NE2 HIS A 25 5.809 -1.958 5.289 1.00 0.00 N ATOM 0 H HIS A 25 8.809 0.134 3.862 1.00 0.00 H new ATOM 0 HA HIS A 25 10.856 -1.620 3.116 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.605 -3.237 4.612 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.060 -1.708 5.337 1.00 0.00 H new ATOM 0 HD1 HIS A 25 8.237 -0.307 6.357 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.764 -3.373 3.912 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.719 -0.353 6.700 1.00 0.00 H new ATOM 393 N GLY A 26 8.060 -2.092 1.557 1.00 0.00 N ATOM 394 CA GLY A 26 7.439 -2.857 0.495 1.00 0.00 C ATOM 395 C GLY A 26 6.111 -3.468 0.898 1.00 0.00 C ATOM 396 O GLY A 26 5.993 -4.686 1.012 1.00 0.00 O ATOM 0 H GLY A 26 7.564 -1.241 1.820 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.287 -2.210 -0.369 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.117 -3.651 0.183 1.00 0.00 H new ATOM 400 N TYR A 27 5.108 -2.617 1.100 1.00 0.00 N ATOM 401 CA TYR A 27 3.774 -3.077 1.482 1.00 0.00 C ATOM 402 C TYR A 27 2.757 -1.944 1.378 1.00 0.00 C ATOM 403 O TYR A 27 3.075 -0.787 1.647 1.00 0.00 O ATOM 404 CB TYR A 27 3.781 -3.630 2.908 1.00 0.00 C ATOM 405 CG TYR A 27 4.289 -5.050 3.012 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.876 -6.026 2.113 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.184 -5.416 4.011 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.339 -7.325 2.206 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.652 -6.712 4.110 1.00 0.00 C ATOM 410 CZ TYR A 27 5.227 -7.662 3.206 1.00 0.00 C ATOM 411 OH TYR A 27 5.691 -8.953 3.301 1.00 0.00 O ATOM 0 H TYR A 27 5.193 -1.605 1.006 1.00 0.00 H new ATOM 0 HA TYR A 27 3.488 -3.872 0.793 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.400 -2.987 3.534 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.768 -3.587 3.309 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.181 -5.765 1.328 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.519 -4.675 4.721 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.007 -8.072 1.500 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.347 -6.980 4.892 1.00 0.00 H new ATOM 0 HH TYR A 27 6.309 -9.024 4.058 1.00 0.00 H new ATOM 421 N CYS A 28 1.534 -2.286 0.991 1.00 0.00 N ATOM 422 CA CYS A 28 0.468 -1.296 0.857 1.00 0.00 C ATOM 423 C CYS A 28 -0.430 -1.305 2.090 1.00 0.00 C ATOM 424 O CYS A 28 -1.139 -2.278 2.348 1.00 0.00 O ATOM 425 CB CYS A 28 -0.372 -1.576 -0.395 1.00 0.00 C ATOM 426 SG CYS A 28 -0.135 -0.370 -1.740 1.00 0.00 S ATOM 0 H CYS A 28 1.254 -3.240 0.764 1.00 0.00 H new ATOM 0 HA CYS A 28 0.930 -0.313 0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.128 -2.571 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.426 -1.590 -0.116 1.00 0.00 H new ATOM 431 N GLY A 29 -0.393 -0.215 2.848 1.00 0.00 N ATOM 432 CA GLY A 29 -1.204 -0.115 4.047 1.00 0.00 C ATOM 433 C GLY A 29 -1.169 1.272 4.657 1.00 0.00 C ATOM 434 O GLY A 29 -2.214 1.717 5.178 1.00 0.00 O ATOM 435 OXT GLY A 29 -0.098 1.913 4.614 1.00 0.00 O ATOM 0 H GLY A 29 0.185 0.602 2.653 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.235 -0.377 3.808 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.853 -0.840 4.781 1.00 0.00 H new