USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot -140:sc= 1.12 USER MOD Single : A 25 HIS : no HE2:sc= -6.62! C(o=-6.6!,f=-9.6!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 6 -3.919 -6.679 0.589 1.00 0.00 N ATOM 92 CA ILE A 6 -3.041 -7.458 -0.274 1.00 0.00 C ATOM 93 C ILE A 6 -1.621 -6.902 -0.258 1.00 0.00 C ATOM 94 O ILE A 6 -1.418 -5.690 -0.337 1.00 0.00 O ATOM 95 CB ILE A 6 -3.554 -7.478 -1.727 1.00 0.00 C ATOM 96 CG1 ILE A 6 -3.785 -6.051 -2.229 1.00 0.00 C ATOM 97 CG2 ILE A 6 -4.834 -8.295 -1.825 1.00 0.00 C ATOM 98 CD1 ILE A 6 -3.340 -5.834 -3.659 1.00 0.00 C ATOM 0 HA ILE A 6 -3.036 -8.476 0.116 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.798 -7.946 -2.358 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.845 -5.813 -2.147 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -3.251 -5.356 -1.581 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.184 -8.300 -2.857 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.638 -9.318 -1.503 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.598 -7.853 -1.185 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.534 -4.801 -3.948 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.273 -6.040 -3.743 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.892 -6.504 -4.318 1.00 0.00 H new ATOM 110 N LEU A 7 -0.642 -7.795 -0.153 1.00 0.00 N ATOM 111 CA LEU A 7 0.759 -7.394 -0.125 1.00 0.00 C ATOM 112 C LEU A 7 1.129 -6.622 -1.388 1.00 0.00 C ATOM 113 O LEU A 7 0.773 -7.020 -2.497 1.00 0.00 O ATOM 114 CB LEU A 7 1.659 -8.623 0.017 1.00 0.00 C ATOM 115 CG LEU A 7 1.433 -9.447 1.286 1.00 0.00 C ATOM 116 CD1 LEU A 7 2.334 -10.673 1.292 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.672 -8.596 2.525 1.00 0.00 C ATOM 0 H LEU A 7 -0.794 -8.801 -0.086 1.00 0.00 H new ATOM 0 HA LEU A 7 0.908 -6.741 0.735 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.507 -9.268 -0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.699 -8.298 -0.006 1.00 0.00 H new ATOM 0 HG LEU A 7 0.397 -9.784 1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.160 -11.248 2.202 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.111 -11.292 0.423 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.377 -10.358 1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.507 -9.199 3.418 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.698 -8.227 2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.983 -7.751 2.525 1.00 0.00 H new ATOM 129 N LEU A 8 1.848 -5.517 -1.213 1.00 0.00 N ATOM 130 CA LEU A 8 2.265 -4.693 -2.342 1.00 0.00 C ATOM 131 C LEU A 8 3.399 -3.757 -1.940 1.00 0.00 C ATOM 132 O LEU A 8 3.226 -2.891 -1.081 1.00 0.00 O ATOM 133 CB LEU A 8 1.083 -3.885 -2.879 1.00 0.00 C ATOM 134 CG LEU A 8 1.080 -3.669 -4.393 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.344 -3.549 -4.913 1.00 0.00 C ATOM 136 CD2 LEU A 8 1.888 -2.432 -4.755 1.00 0.00 C ATOM 0 H LEU A 8 2.153 -5.173 -0.303 1.00 0.00 H new ATOM 0 HA LEU A 8 2.626 -5.355 -3.129 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.159 -4.391 -2.598 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.075 -2.912 -2.389 1.00 0.00 H new ATOM 0 HG LEU A 8 1.545 -4.534 -4.866 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.326 -3.396 -5.992 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.893 -4.463 -4.686 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.836 -2.702 -4.435 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.876 -2.293 -5.836 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.452 -1.558 -4.272 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.917 -2.558 -4.417 1.00 0.00 H new ATOM 148 N GLU A 9 4.559 -3.942 -2.565 1.00 0.00 N ATOM 149 CA GLU A 9 5.730 -3.122 -2.276 1.00 0.00 C ATOM 150 C GLU A 9 5.910 -2.031 -3.326 1.00 0.00 C ATOM 151 O GLU A 9 5.874 -2.301 -4.527 1.00 0.00 O ATOM 152 CB GLU A 9 6.983 -3.996 -2.216 1.00 0.00 C ATOM 153 CG GLU A 9 7.293 -4.705 -3.525 1.00 0.00 C ATOM 154 CD GLU A 9 8.572 -4.205 -4.170 1.00 0.00 C ATOM 155 OE1 GLU A 9 9.646 -4.766 -3.870 1.00 0.00 O ATOM 156 OE2 GLU A 9 8.497 -3.253 -4.975 1.00 0.00 O ATOM 0 H GLU A 9 4.712 -4.656 -3.277 1.00 0.00 H new ATOM 0 HA GLU A 9 5.576 -2.644 -1.308 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.835 -3.376 -1.937 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.859 -4.740 -1.429 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.377 -5.776 -3.343 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.462 -4.563 -4.216 1.00 0.00 H new ATOM 163 N CYS A 10 6.099 -0.798 -2.867 1.00 0.00 N ATOM 164 CA CYS A 10 6.277 0.332 -3.773 1.00 0.00 C ATOM 165 C CYS A 10 7.062 1.455 -3.100 1.00 0.00 C ATOM 166 O CYS A 10 7.138 1.525 -1.874 1.00 0.00 O ATOM 167 CB CYS A 10 4.917 0.857 -4.248 1.00 0.00 C ATOM 168 SG CYS A 10 3.482 0.012 -3.500 1.00 0.00 S ATOM 0 H CYS A 10 6.133 -0.556 -1.877 1.00 0.00 H new ATOM 0 HA CYS A 10 6.845 -0.016 -4.636 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.854 1.922 -4.024 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.860 0.755 -5.332 1.00 0.00 H new ATOM 173 N LYS A 11 7.639 2.334 -3.914 1.00 0.00 N ATOM 174 CA LYS A 11 8.415 3.458 -3.401 1.00 0.00 C ATOM 175 C LYS A 11 7.499 4.619 -3.027 1.00 0.00 C ATOM 176 O LYS A 11 7.487 5.069 -1.881 1.00 0.00 O ATOM 177 CB LYS A 11 9.439 3.915 -4.442 1.00 0.00 C ATOM 178 CG LYS A 11 10.535 2.896 -4.707 1.00 0.00 C ATOM 179 CD LYS A 11 11.572 3.434 -5.680 1.00 0.00 C ATOM 180 CE LYS A 11 12.306 2.309 -6.392 1.00 0.00 C ATOM 181 NZ LYS A 11 12.826 2.737 -7.720 1.00 0.00 N ATOM 0 H LYS A 11 7.584 2.289 -4.932 1.00 0.00 H new ATOM 0 HA LYS A 11 8.942 3.129 -2.506 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.922 4.131 -5.377 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.894 4.847 -4.107 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.020 2.629 -3.768 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.095 1.984 -5.110 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.085 4.074 -6.415 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.289 4.055 -5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.134 1.966 -5.771 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.633 1.462 -6.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.320 1.941 -8.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.034 3.040 -8.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.488 3.529 -7.595 1.00 0.00 H new ATOM 195 N LYS A 12 6.732 5.096 -4.001 1.00 0.00 N ATOM 196 CA LYS A 12 5.807 6.202 -3.776 1.00 0.00 C ATOM 197 C LYS A 12 4.478 5.691 -3.236 1.00 0.00 C ATOM 198 O LYS A 12 3.909 4.735 -3.765 1.00 0.00 O ATOM 199 CB LYS A 12 5.578 6.974 -5.077 1.00 0.00 C ATOM 200 CG LYS A 12 4.695 8.199 -4.909 1.00 0.00 C ATOM 201 CD LYS A 12 5.493 9.486 -5.037 1.00 0.00 C ATOM 202 CE LYS A 12 4.597 10.712 -4.948 1.00 0.00 C ATOM 203 NZ LYS A 12 4.705 11.383 -3.624 1.00 0.00 N ATOM 0 H LYS A 12 6.732 4.734 -4.955 1.00 0.00 H new ATOM 0 HA LYS A 12 6.248 6.871 -3.038 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.542 7.284 -5.481 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.125 6.307 -5.811 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.905 8.184 -5.660 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.209 8.167 -3.934 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.246 9.527 -4.250 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.025 9.492 -5.988 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.866 11.416 -5.735 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.562 10.419 -5.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.079 12.213 -3.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.424 10.719 -2.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.688 11.686 -3.467 1.00 0.00 H new ATOM 217 N ASP A 13 3.986 6.324 -2.175 1.00 0.00 N ATOM 218 CA ASP A 13 2.726 5.919 -1.565 1.00 0.00 C ATOM 219 C ASP A 13 1.587 5.966 -2.574 1.00 0.00 C ATOM 220 O ASP A 13 0.681 5.135 -2.538 1.00 0.00 O ATOM 221 CB ASP A 13 2.397 6.796 -0.355 1.00 0.00 C ATOM 222 CG ASP A 13 3.547 6.882 0.632 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.626 6.327 0.339 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.366 7.505 1.699 1.00 0.00 O ATOM 0 H ASP A 13 4.440 7.117 -1.722 1.00 0.00 H new ATOM 0 HA ASP A 13 2.841 4.890 -1.226 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.140 7.799 -0.697 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.518 6.397 0.151 1.00 0.00 H new ATOM 229 N SER A 14 1.648 6.934 -3.478 1.00 0.00 N ATOM 230 CA SER A 14 0.630 7.088 -4.509 1.00 0.00 C ATOM 231 C SER A 14 0.455 5.791 -5.293 1.00 0.00 C ATOM 232 O SER A 14 -0.645 5.466 -5.742 1.00 0.00 O ATOM 233 CB SER A 14 1.003 8.227 -5.459 1.00 0.00 C ATOM 234 OG SER A 14 1.082 9.462 -4.769 1.00 0.00 O ATOM 0 H SER A 14 2.395 7.627 -3.518 1.00 0.00 H new ATOM 0 HA SER A 14 -0.315 7.329 -4.021 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.960 8.010 -5.933 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.262 8.298 -6.255 1.00 0.00 H new ATOM 0 HG SER A 14 1.324 10.173 -5.398 1.00 0.00 H new ATOM 239 N ASP A 15 1.553 5.058 -5.464 1.00 0.00 N ATOM 240 CA ASP A 15 1.535 3.802 -6.204 1.00 0.00 C ATOM 241 C ASP A 15 0.456 2.856 -5.682 1.00 0.00 C ATOM 242 O ASP A 15 -0.129 2.089 -6.446 1.00 0.00 O ATOM 243 CB ASP A 15 2.905 3.124 -6.128 1.00 0.00 C ATOM 244 CG ASP A 15 3.331 2.531 -7.456 1.00 0.00 C ATOM 245 OD1 ASP A 15 2.501 1.851 -8.095 1.00 0.00 O ATOM 246 OD2 ASP A 15 4.495 2.746 -7.856 1.00 0.00 O ATOM 0 H ASP A 15 2.469 5.315 -5.098 1.00 0.00 H new ATOM 0 HA ASP A 15 1.303 4.034 -7.243 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.649 3.851 -5.802 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.877 2.337 -5.374 1.00 0.00 H new ATOM 251 N CYS A 16 0.214 2.895 -4.374 1.00 0.00 N ATOM 252 CA CYS A 16 -0.778 2.019 -3.753 1.00 0.00 C ATOM 253 C CYS A 16 -2.086 2.017 -4.529 1.00 0.00 C ATOM 254 O CYS A 16 -2.284 2.810 -5.450 1.00 0.00 O ATOM 255 CB CYS A 16 -1.038 2.428 -2.298 1.00 0.00 C ATOM 256 SG CYS A 16 -1.484 1.041 -1.196 1.00 0.00 S ATOM 0 H CYS A 16 0.689 3.522 -3.725 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.368 1.009 -3.769 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.146 2.917 -1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.841 3.165 -2.278 1.00 0.00 H new ATOM 261 N LEU A 17 -2.973 1.115 -4.143 1.00 0.00 N ATOM 262 CA LEU A 17 -4.273 0.986 -4.789 1.00 0.00 C ATOM 263 C LEU A 17 -5.361 1.613 -3.929 1.00 0.00 C ATOM 264 O LEU A 17 -5.192 1.775 -2.720 1.00 0.00 O ATOM 265 CB LEU A 17 -4.595 -0.486 -5.050 1.00 0.00 C ATOM 266 CG LEU A 17 -4.701 -1.360 -3.799 1.00 0.00 C ATOM 267 CD1 LEU A 17 -6.152 -1.496 -3.364 1.00 0.00 C ATOM 268 CD2 LEU A 17 -4.088 -2.729 -4.050 1.00 0.00 C ATOM 0 H LEU A 17 -2.817 0.456 -3.380 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.235 1.512 -5.743 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.537 -0.544 -5.596 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.824 -0.901 -5.699 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.145 -0.877 -2.995 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.208 -2.121 -2.473 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.559 -0.510 -3.141 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.731 -1.955 -4.166 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.173 -3.336 -3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.615 -3.219 -4.869 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.036 -2.614 -4.312 1.00 0.00 H new ATOM 280 N ALA A 18 -6.477 1.971 -4.556 1.00 0.00 N ATOM 281 CA ALA A 18 -7.585 2.585 -3.837 1.00 0.00 C ATOM 282 C ALA A 18 -7.086 3.741 -2.969 1.00 0.00 C ATOM 283 O ALA A 18 -6.082 4.375 -3.295 1.00 0.00 O ATOM 284 CB ALA A 18 -8.302 1.538 -2.994 1.00 0.00 C ATOM 0 H ALA A 18 -6.637 1.847 -5.556 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.294 2.991 -4.559 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.129 2.005 -2.460 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.687 0.751 -3.642 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.603 1.108 -2.276 1.00 0.00 H new ATOM 290 N GLU A 19 -7.777 4.012 -1.868 1.00 0.00 N ATOM 291 CA GLU A 19 -7.380 5.089 -0.972 1.00 0.00 C ATOM 292 C GLU A 19 -6.436 4.576 0.114 1.00 0.00 C ATOM 293 O GLU A 19 -6.723 4.700 1.305 1.00 0.00 O ATOM 294 CB GLU A 19 -8.615 5.731 -0.336 1.00 0.00 C ATOM 295 CG GLU A 19 -8.469 7.225 -0.098 1.00 0.00 C ATOM 296 CD GLU A 19 -9.075 7.668 1.218 1.00 0.00 C ATOM 297 OE1 GLU A 19 -10.313 7.822 1.280 1.00 0.00 O ATOM 298 OE2 GLU A 19 -8.312 7.860 2.188 1.00 0.00 O ATOM 0 H GLU A 19 -8.611 3.503 -1.576 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.851 5.841 -1.558 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.477 5.557 -0.980 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.822 5.239 0.614 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.412 7.490 -0.114 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.946 7.767 -0.914 1.00 0.00 H new ATOM 305 N CYS A 20 -5.303 4.007 -0.299 1.00 0.00 N ATOM 306 CA CYS A 20 -4.325 3.490 0.645 1.00 0.00 C ATOM 307 C CYS A 20 -2.948 4.051 0.325 1.00 0.00 C ATOM 308 O CYS A 20 -2.815 4.929 -0.527 1.00 0.00 O ATOM 309 CB CYS A 20 -4.302 1.960 0.610 1.00 0.00 C ATOM 310 SG CYS A 20 -5.268 1.177 1.941 1.00 0.00 S ATOM 0 H CYS A 20 -5.045 3.895 -1.279 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.607 3.804 1.650 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.687 1.622 -0.352 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.268 1.620 0.676 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.623 0.144 2.395 1.00 0.00 H new ATOM 315 N VAL A 21 -1.926 3.552 1.005 1.00 0.00 N ATOM 316 CA VAL A 21 -0.574 4.031 0.769 1.00 0.00 C ATOM 317 C VAL A 21 0.423 2.887 0.627 1.00 0.00 C ATOM 318 O VAL A 21 0.188 1.768 1.081 1.00 0.00 O ATOM 319 CB VAL A 21 -0.105 4.982 1.890 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.093 6.125 2.066 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.083 4.228 3.198 1.00 0.00 C ATOM 0 H VAL A 21 -2.006 2.825 1.716 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.607 4.580 -0.172 1.00 0.00 H new ATOM 0 HB VAL A 21 0.859 5.401 1.601 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.747 6.786 2.861 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.170 6.686 1.135 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.071 5.723 2.329 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.414 4.920 3.973 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.863 3.775 3.496 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.833 3.448 3.064 1.00 0.00 H new ATOM 331 N CYS A 22 1.543 3.202 -0.006 1.00 0.00 N ATOM 332 CA CYS A 22 2.620 2.244 -0.230 1.00 0.00 C ATOM 333 C CYS A 22 3.717 2.445 0.810 1.00 0.00 C ATOM 334 O CYS A 22 4.062 3.579 1.146 1.00 0.00 O ATOM 335 CB CYS A 22 3.193 2.412 -1.646 1.00 0.00 C ATOM 336 SG CYS A 22 2.263 1.530 -2.937 1.00 0.00 S ATOM 0 H CYS A 22 1.733 4.131 -0.381 1.00 0.00 H new ATOM 0 HA CYS A 22 2.222 1.234 -0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.217 3.474 -1.892 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.225 2.060 -1.652 1.00 0.00 H new ATOM 341 N LEU A 23 4.248 1.347 1.333 1.00 0.00 N ATOM 342 CA LEU A 23 5.289 1.418 2.352 1.00 0.00 C ATOM 343 C LEU A 23 6.676 1.203 1.757 1.00 0.00 C ATOM 344 O LEU A 23 6.856 0.403 0.838 1.00 0.00 O ATOM 345 CB LEU A 23 5.020 0.387 3.449 1.00 0.00 C ATOM 346 CG LEU A 23 3.672 0.538 4.157 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.171 -0.811 4.651 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.784 1.520 5.312 1.00 0.00 C ATOM 0 H LEU A 23 3.977 0.400 1.070 1.00 0.00 H new ATOM 0 HA LEU A 23 5.266 2.419 2.783 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.075 -0.610 3.012 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.814 0.453 4.193 1.00 0.00 H new ATOM 0 HG LEU A 23 2.951 0.929 3.440 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.211 -0.682 5.151 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.051 -1.487 3.804 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.892 -1.232 5.352 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.816 1.615 5.804 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.521 1.157 6.028 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.095 2.493 4.933 1.00 0.00 H new ATOM 360 N GLU A 24 7.650 1.937 2.290 1.00 0.00 N ATOM 361 CA GLU A 24 9.031 1.853 1.824 1.00 0.00 C ATOM 362 C GLU A 24 9.562 0.424 1.887 1.00 0.00 C ATOM 363 O GLU A 24 10.148 -0.070 0.923 1.00 0.00 O ATOM 364 CB GLU A 24 9.925 2.774 2.656 1.00 0.00 C ATOM 365 CG GLU A 24 9.792 2.559 4.155 1.00 0.00 C ATOM 366 CD GLU A 24 9.895 3.851 4.941 1.00 0.00 C ATOM 367 OE1 GLU A 24 9.090 4.770 4.682 1.00 0.00 O ATOM 368 OE2 GLU A 24 10.781 3.944 5.817 1.00 0.00 O ATOM 0 H GLU A 24 7.506 2.601 3.051 1.00 0.00 H new ATOM 0 HA GLU A 24 9.047 2.172 0.782 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.964 2.618 2.366 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.682 3.811 2.423 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.834 2.085 4.367 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.569 1.871 4.490 1.00 0.00 H new ATOM 375 N HIS A 25 9.361 -0.239 3.024 1.00 0.00 N ATOM 376 CA HIS A 25 9.834 -1.609 3.191 1.00 0.00 C ATOM 377 C HIS A 25 9.265 -2.512 2.103 1.00 0.00 C ATOM 378 O HIS A 25 9.841 -3.552 1.782 1.00 0.00 O ATOM 379 CB HIS A 25 9.474 -2.149 4.578 1.00 0.00 C ATOM 380 CG HIS A 25 8.044 -1.937 4.967 1.00 0.00 C ATOM 381 ND1 HIS A 25 7.650 -0.991 5.889 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.914 -2.567 4.571 1.00 0.00 C ATOM 383 CE1 HIS A 25 6.340 -1.052 6.045 1.00 0.00 C ATOM 384 NE2 HIS A 25 5.868 -2.000 5.257 1.00 0.00 N ATOM 0 H HIS A 25 8.878 0.147 3.836 1.00 0.00 H new ATOM 0 HA HIS A 25 10.920 -1.602 3.101 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.693 -3.216 4.608 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.115 -1.672 5.319 1.00 0.00 H new ATOM 0 HD1 HIS A 25 8.273 -0.345 6.375 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.847 -3.368 3.849 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.754 -0.431 6.706 1.00 0.00 H new ATOM 393 N GLY A 26 8.141 -2.100 1.527 1.00 0.00 N ATOM 394 CA GLY A 26 7.528 -2.874 0.468 1.00 0.00 C ATOM 395 C GLY A 26 6.215 -3.512 0.877 1.00 0.00 C ATOM 396 O GLY A 26 6.111 -4.736 0.942 1.00 0.00 O ATOM 0 H GLY A 26 7.645 -1.244 1.776 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.358 -2.228 -0.393 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.220 -3.654 0.150 1.00 0.00 H new ATOM 400 N TYR A 27 5.209 -2.682 1.141 1.00 0.00 N ATOM 401 CA TYR A 27 3.890 -3.172 1.535 1.00 0.00 C ATOM 402 C TYR A 27 2.859 -2.047 1.512 1.00 0.00 C ATOM 403 O TYR A 27 3.161 -0.908 1.864 1.00 0.00 O ATOM 404 CB TYR A 27 3.943 -3.792 2.933 1.00 0.00 C ATOM 405 CG TYR A 27 4.467 -5.211 2.960 1.00 0.00 C ATOM 406 CD1 TYR A 27 4.033 -6.149 2.032 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.394 -5.610 3.913 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.510 -7.447 2.055 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.876 -6.905 3.943 1.00 0.00 C ATOM 410 CZ TYR A 27 5.430 -7.819 3.011 1.00 0.00 C ATOM 411 OH TYR A 27 5.908 -9.109 3.037 1.00 0.00 O ATOM 0 H TYR A 27 5.282 -1.666 1.089 1.00 0.00 H new ATOM 0 HA TYR A 27 3.591 -3.935 0.816 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.573 -3.171 3.570 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.942 -3.778 3.363 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.312 -5.860 1.281 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.745 -4.896 4.644 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.163 -8.166 1.327 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.597 -7.199 4.691 1.00 0.00 H new ATOM 0 HH TYR A 27 6.549 -9.205 3.772 1.00 0.00 H new ATOM 421 N CYS A 28 1.637 -2.377 1.103 1.00 0.00 N ATOM 422 CA CYS A 28 0.557 -1.394 1.043 1.00 0.00 C ATOM 423 C CYS A 28 -0.341 -1.508 2.272 1.00 0.00 C ATOM 424 O CYS A 28 -0.885 -2.575 2.558 1.00 0.00 O ATOM 425 CB CYS A 28 -0.281 -1.592 -0.226 1.00 0.00 C ATOM 426 SG CYS A 28 -0.011 -0.325 -1.508 1.00 0.00 S ATOM 0 H CYS A 28 1.369 -3.316 0.808 1.00 0.00 H new ATOM 0 HA CYS A 28 1.006 -0.401 1.022 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.056 -2.572 -0.647 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.336 -1.597 0.047 1.00 0.00 H new ATOM 431 N GLY A 29 -0.490 -0.403 2.994 1.00 0.00 N ATOM 432 CA GLY A 29 -1.320 -0.400 4.183 1.00 0.00 C ATOM 433 C GLY A 29 -2.694 0.188 3.931 1.00 0.00 C ATOM 434 O GLY A 29 -3.616 -0.584 3.590 1.00 0.00 O ATOM 435 OXT GLY A 29 -2.849 1.419 4.073 1.00 0.00 O ATOM 0 H GLY A 29 -0.050 0.491 2.776 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.427 -1.421 4.550 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.823 0.170 4.968 1.00 0.00 H new