USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 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 GLY N :NH3+ -118:sc= 0.0625 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -176:sc= 0.892 (180deg=0.878) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00237 USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.944 -3.296 12.235 1.00 0.00 N ATOM 2 CA GLY A 1 -7.633 -2.498 11.024 1.00 0.00 C ATOM 3 C GLY A 1 -8.032 -3.214 9.736 1.00 0.00 C ATOM 4 O GLY A 1 -8.350 -4.403 9.753 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.631 -2.782 12.823 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.348 -4.212 11.953 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.072 -3.455 12.780 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.152 -1.541 11.080 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.565 -2.281 11.000 1.00 0.00 H new ATOM 10 N VAL A 2 -8.004 -2.498 8.605 1.00 0.00 N ATOM 11 CA VAL A 2 -8.325 -2.992 7.248 1.00 0.00 C ATOM 12 C VAL A 2 -7.464 -2.235 6.236 1.00 0.00 C ATOM 13 O VAL A 2 -6.959 -1.154 6.543 1.00 0.00 O ATOM 14 CB VAL A 2 -9.825 -2.835 6.874 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.738 -3.749 7.705 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.330 -1.383 6.969 1.00 0.00 C ATOM 0 H VAL A 2 -7.745 -1.511 8.605 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.112 -4.061 7.231 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.878 -3.141 5.829 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.775 -3.599 7.403 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.459 -4.790 7.540 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.629 -3.508 8.762 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.384 -1.346 6.695 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.208 -1.021 7.990 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.756 -0.753 6.290 1.00 0.00 H new ATOM 26 N CYS A 3 -7.281 -2.784 5.035 1.00 0.00 N ATOM 27 CA CYS A 3 -6.607 -2.075 3.942 1.00 0.00 C ATOM 28 C CYS A 3 -7.647 -1.311 3.087 1.00 0.00 C ATOM 29 O CYS A 3 -8.513 -1.967 2.494 1.00 0.00 O ATOM 30 CB CYS A 3 -5.809 -3.093 3.106 1.00 0.00 C ATOM 31 SG CYS A 3 -5.030 -2.455 1.592 1.00 0.00 S ATOM 0 H CYS A 3 -7.592 -3.724 4.791 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.911 -1.336 4.339 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.030 -3.520 3.738 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.478 -3.908 2.830 1.00 0.00 H new ATOM 36 N PRO A 4 -7.606 0.040 3.017 1.00 0.00 N ATOM 37 CA PRO A 4 -8.518 0.819 2.179 1.00 0.00 C ATOM 38 C PRO A 4 -8.246 0.583 0.688 1.00 0.00 C ATOM 39 O PRO A 4 -7.124 0.288 0.279 1.00 0.00 O ATOM 40 CB PRO A 4 -8.321 2.285 2.581 1.00 0.00 C ATOM 41 CG PRO A 4 -6.889 2.312 3.113 1.00 0.00 C ATOM 42 CD PRO A 4 -6.752 0.946 3.782 1.00 0.00 C ATOM 0 HA PRO A 4 -9.554 0.518 2.332 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.448 2.956 1.731 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.039 2.594 3.341 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.162 2.445 2.312 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.736 3.127 3.821 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.716 0.608 3.772 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.063 0.989 4.826 1.00 0.00 H new ATOM 50 N LYS A 5 -9.286 0.735 -0.137 1.00 0.00 N ATOM 51 CA LYS A 5 -9.293 0.354 -1.564 1.00 0.00 C ATOM 52 C LYS A 5 -8.601 1.370 -2.505 1.00 0.00 C ATOM 53 O LYS A 5 -8.785 1.334 -3.726 1.00 0.00 O ATOM 54 CB LYS A 5 -10.749 0.058 -1.985 1.00 0.00 C ATOM 55 CG LYS A 5 -11.368 -1.115 -1.207 1.00 0.00 C ATOM 56 CD LYS A 5 -12.784 -1.422 -1.715 1.00 0.00 C ATOM 57 CE LYS A 5 -13.383 -2.592 -0.923 1.00 0.00 C ATOM 58 NZ LYS A 5 -14.756 -2.923 -1.387 1.00 0.00 N ATOM 0 H LYS A 5 -10.172 1.136 0.171 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.683 -0.543 -1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.355 0.950 -1.831 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -10.776 -0.165 -3.052 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -10.739 -1.999 -1.313 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.403 -0.874 -0.145 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.416 -0.540 -1.611 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -12.753 -1.668 -2.776 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.743 -3.468 -1.027 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -13.408 -2.339 0.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.129 -3.718 -0.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.373 -2.095 -1.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -14.728 -3.188 -2.392 1.00 0.00 H new ATOM 72 N ILE A 6 -7.812 2.291 -1.948 1.00 0.00 N ATOM 73 CA ILE A 6 -7.057 3.325 -2.685 1.00 0.00 C ATOM 74 C ILE A 6 -5.765 2.760 -3.304 1.00 0.00 C ATOM 75 O ILE A 6 -5.151 1.838 -2.760 1.00 0.00 O ATOM 76 CB ILE A 6 -6.777 4.562 -1.792 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.891 4.235 -0.563 1.00 0.00 C ATOM 78 CG2 ILE A 6 -8.114 5.209 -1.381 1.00 0.00 C ATOM 79 CD1 ILE A 6 -5.506 5.468 0.264 1.00 0.00 C ATOM 0 H ILE A 6 -7.672 2.346 -0.939 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.683 3.657 -3.513 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.199 5.276 -2.379 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.420 3.529 0.078 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.982 3.738 -0.903 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.920 6.079 -0.753 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.657 5.520 -2.273 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.712 4.487 -0.825 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.886 5.162 1.107 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.949 6.166 -0.361 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.409 5.954 0.635 1.00 0.00 H new ATOM 91 N LEU A 7 -5.343 3.329 -4.439 1.00 0.00 N ATOM 92 CA LEU A 7 -4.110 2.961 -5.145 1.00 0.00 C ATOM 93 C LEU A 7 -2.979 3.919 -4.730 1.00 0.00 C ATOM 94 O LEU A 7 -2.836 5.012 -5.281 1.00 0.00 O ATOM 95 CB LEU A 7 -4.413 2.944 -6.661 1.00 0.00 C ATOM 96 CG LEU A 7 -3.257 2.454 -7.557 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.853 1.000 -7.259 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.666 2.571 -9.032 1.00 0.00 C ATOM 0 H LEU A 7 -5.861 4.075 -4.903 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.761 1.963 -4.879 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.281 2.308 -6.835 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.690 3.952 -6.971 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.394 3.085 -7.344 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.036 0.707 -7.918 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.530 0.918 -6.221 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.707 0.344 -7.426 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.849 2.225 -9.665 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.550 1.960 -9.214 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.890 3.612 -9.266 1.00 0.00 H new ATOM 110 N LYS A 8 -2.189 3.509 -3.732 1.00 0.00 N ATOM 111 CA LYS A 8 -1.091 4.294 -3.141 1.00 0.00 C ATOM 112 C LYS A 8 0.279 3.690 -3.499 1.00 0.00 C ATOM 113 O LYS A 8 0.468 2.483 -3.348 1.00 0.00 O ATOM 114 CB LYS A 8 -1.284 4.342 -1.609 1.00 0.00 C ATOM 115 CG LYS A 8 -0.391 5.427 -0.983 1.00 0.00 C ATOM 116 CD LYS A 8 -0.396 5.390 0.548 1.00 0.00 C ATOM 117 CE LYS A 8 0.442 6.564 1.076 1.00 0.00 C ATOM 118 NZ LYS A 8 0.596 6.525 2.554 1.00 0.00 N ATOM 0 H LYS A 8 -2.297 2.593 -3.297 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.113 5.306 -3.546 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.329 4.544 -1.375 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.043 3.371 -1.176 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.631 5.301 -1.341 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.729 6.407 -1.319 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.417 5.457 0.923 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.013 4.444 0.904 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.427 6.544 0.609 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.029 7.503 0.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.110 7.371 2.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.343 6.502 3.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.129 5.674 2.825 1.00 0.00 H new ATOM 132 N LYS A 9 1.245 4.500 -3.941 1.00 0.00 N ATOM 133 CA LYS A 9 2.627 4.052 -4.202 1.00 0.00 C ATOM 134 C LYS A 9 3.329 3.558 -2.920 1.00 0.00 C ATOM 135 O LYS A 9 3.006 4.004 -1.814 1.00 0.00 O ATOM 136 CB LYS A 9 3.446 5.226 -4.779 1.00 0.00 C ATOM 137 CG LYS A 9 3.031 5.633 -6.198 1.00 0.00 C ATOM 138 CD LYS A 9 3.732 6.905 -6.695 1.00 0.00 C ATOM 139 CE LYS A 9 5.252 6.722 -6.826 1.00 0.00 C ATOM 140 NZ LYS A 9 5.906 7.939 -7.376 1.00 0.00 N ATOM 0 H LYS A 9 1.095 5.491 -4.131 1.00 0.00 H new ATOM 0 HA LYS A 9 2.572 3.223 -4.908 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.343 6.088 -4.119 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.501 4.953 -4.784 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.252 4.814 -6.882 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.952 5.788 -6.223 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.318 7.190 -7.662 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.525 7.724 -6.006 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.676 6.491 -5.849 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.462 5.871 -7.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.931 7.779 -7.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.519 8.145 -8.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.727 8.745 -6.744 1.00 0.00 H new ATOM 154 N CYS A 10 4.345 2.703 -3.066 1.00 0.00 N ATOM 155 CA CYS A 10 5.170 2.219 -1.941 1.00 0.00 C ATOM 156 C CYS A 10 6.554 1.673 -2.330 1.00 0.00 C ATOM 157 O CYS A 10 6.760 1.147 -3.426 1.00 0.00 O ATOM 158 CB CYS A 10 4.390 1.158 -1.144 1.00 0.00 C ATOM 159 SG CYS A 10 3.929 -0.322 -2.083 1.00 0.00 S ATOM 0 H CYS A 10 4.625 2.322 -3.970 1.00 0.00 H new ATOM 0 HA CYS A 10 5.373 3.099 -1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.992 0.854 -0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.483 1.616 -0.749 1.00 0.00 H new ATOM 164 N ARG A 11 7.485 1.771 -1.374 1.00 0.00 N ATOM 165 CA ARG A 11 8.816 1.142 -1.380 1.00 0.00 C ATOM 166 C ARG A 11 8.799 -0.171 -0.573 1.00 0.00 C ATOM 167 O ARG A 11 9.538 -1.107 -0.884 1.00 0.00 O ATOM 168 CB ARG A 11 9.828 2.101 -0.725 1.00 0.00 C ATOM 169 CG ARG A 11 9.909 3.483 -1.401 1.00 0.00 C ATOM 170 CD ARG A 11 10.645 4.497 -0.517 1.00 0.00 C ATOM 171 NE ARG A 11 9.865 4.831 0.692 1.00 0.00 N ATOM 172 CZ ARG A 11 10.252 5.635 1.674 1.00 0.00 C ATOM 173 NH1 ARG A 11 11.432 6.221 1.677 1.00 0.00 N ATOM 174 NH2 ARG A 11 9.441 5.860 2.681 1.00 0.00 N ATOM 0 H ARG A 11 7.324 2.320 -0.529 1.00 0.00 H new ATOM 0 HA ARG A 11 9.095 0.928 -2.412 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.560 2.236 0.323 1.00 0.00 H new ATOM 0 HB3 ARG A 11 10.815 1.640 -0.745 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.423 3.392 -2.358 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.903 3.845 -1.613 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.613 4.091 -0.225 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.839 5.405 -1.088 1.00 0.00 H new ATOM 0 HE ARG A 11 8.943 4.404 0.780 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.082 6.063 0.907 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.695 6.833 2.449 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.522 5.418 2.704 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.730 6.477 3.440 1.00 0.00 H new ATOM 188 N ARG A 12 7.945 -0.214 0.462 1.00 0.00 N ATOM 189 CA ARG A 12 7.777 -1.278 1.463 1.00 0.00 C ATOM 190 C ARG A 12 6.499 -1.048 2.284 1.00 0.00 C ATOM 191 O ARG A 12 5.847 -0.014 2.142 1.00 0.00 O ATOM 192 CB ARG A 12 9.034 -1.378 2.359 1.00 0.00 C ATOM 193 CG ARG A 12 9.303 -0.099 3.179 1.00 0.00 C ATOM 194 CD ARG A 12 10.551 -0.222 4.064 1.00 0.00 C ATOM 195 NE ARG A 12 11.790 -0.337 3.267 1.00 0.00 N ATOM 196 CZ ARG A 12 12.484 0.652 2.711 1.00 0.00 C ATOM 197 NH1 ARG A 12 12.120 1.914 2.818 1.00 0.00 N ATOM 198 NH2 ARG A 12 13.573 0.375 2.028 1.00 0.00 N ATOM 0 H ARG A 12 7.302 0.559 0.634 1.00 0.00 H new ATOM 0 HA ARG A 12 7.665 -2.234 0.951 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.919 -2.221 3.041 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.901 -1.589 1.734 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.424 0.745 2.500 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.437 0.117 3.805 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.620 0.649 4.716 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.453 -1.096 4.708 1.00 0.00 H new ATOM 0 HE ARG A 12 12.153 -1.280 3.128 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.280 2.160 3.342 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.678 2.645 2.377 1.00 0.00 H new ATOM 0 HH21 ARG A 12 13.880 -0.593 1.928 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.111 1.128 1.598 1.00 0.00 H new ATOM 212 N ASP A 13 6.142 -2.002 3.146 1.00 0.00 N ATOM 213 CA ASP A 13 4.872 -2.011 3.897 1.00 0.00 C ATOM 214 C ASP A 13 4.690 -0.773 4.799 1.00 0.00 C ATOM 215 O ASP A 13 3.565 -0.355 5.062 1.00 0.00 O ATOM 216 CB ASP A 13 4.786 -3.280 4.761 1.00 0.00 C ATOM 217 CG ASP A 13 5.016 -4.579 3.975 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.392 -4.745 2.904 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.827 -5.419 4.432 1.00 0.00 O ATOM 0 H ASP A 13 6.734 -2.807 3.350 1.00 0.00 H new ATOM 0 HA ASP A 13 4.073 -1.992 3.155 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.523 -3.215 5.561 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.805 -3.321 5.234 1.00 0.00 H new ATOM 224 N SER A 14 5.796 -0.163 5.238 1.00 0.00 N ATOM 225 CA SER A 14 5.829 1.060 6.056 1.00 0.00 C ATOM 226 C SER A 14 5.190 2.291 5.378 1.00 0.00 C ATOM 227 O SER A 14 4.786 3.229 6.069 1.00 0.00 O ATOM 228 CB SER A 14 7.293 1.398 6.397 1.00 0.00 C ATOM 229 OG SER A 14 8.034 0.266 6.847 1.00 0.00 O ATOM 0 H SER A 14 6.729 -0.518 5.027 1.00 0.00 H new ATOM 0 HA SER A 14 5.238 0.846 6.946 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.779 1.817 5.516 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.313 2.168 7.168 1.00 0.00 H new ATOM 0 HG SER A 14 8.954 0.536 7.047 1.00 0.00 H new ATOM 235 N ASP A 15 5.077 2.304 4.041 1.00 0.00 N ATOM 236 CA ASP A 15 4.399 3.368 3.282 1.00 0.00 C ATOM 237 C ASP A 15 2.875 3.155 3.186 1.00 0.00 C ATOM 238 O ASP A 15 2.137 4.087 2.854 1.00 0.00 O ATOM 239 CB ASP A 15 4.993 3.447 1.864 1.00 0.00 C ATOM 240 CG ASP A 15 6.459 3.904 1.818 1.00 0.00 C ATOM 241 OD1 ASP A 15 6.832 4.854 2.545 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.230 3.346 1.003 1.00 0.00 O ATOM 0 H ASP A 15 5.459 1.567 3.448 1.00 0.00 H new ATOM 0 HA ASP A 15 4.563 4.301 3.821 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.915 2.466 1.395 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.392 4.134 1.268 1.00 0.00 H new ATOM 247 N CYS A 16 2.388 1.941 3.457 1.00 0.00 N ATOM 248 CA CYS A 16 1.006 1.523 3.205 1.00 0.00 C ATOM 249 C CYS A 16 0.053 1.743 4.402 1.00 0.00 C ATOM 250 O CYS A 16 0.449 1.523 5.554 1.00 0.00 O ATOM 251 CB CYS A 16 1.019 0.077 2.696 1.00 0.00 C ATOM 252 SG CYS A 16 1.846 -0.121 1.098 1.00 0.00 S ATOM 0 H CYS A 16 2.959 1.202 3.868 1.00 0.00 H new ATOM 0 HA CYS A 16 0.586 2.170 2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.515 -0.554 3.433 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.008 -0.279 2.611 1.00 0.00 H new ATOM 257 N PRO A 17 -1.196 2.194 4.141 1.00 0.00 N ATOM 258 CA PRO A 17 -2.123 2.651 5.172 1.00 0.00 C ATOM 259 C PRO A 17 -2.906 1.497 5.807 1.00 0.00 C ATOM 260 O PRO A 17 -3.236 0.514 5.143 1.00 0.00 O ATOM 261 CB PRO A 17 -3.044 3.627 4.438 1.00 0.00 C ATOM 262 CG PRO A 17 -3.180 2.992 3.058 1.00 0.00 C ATOM 263 CD PRO A 17 -1.765 2.474 2.820 1.00 0.00 C ATOM 0 HA PRO A 17 -1.604 3.116 6.010 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.009 3.724 4.935 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.612 4.626 4.382 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.918 2.190 3.047 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.484 3.716 2.302 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.780 1.574 2.205 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.166 3.213 2.288 1.00 0.00 H new ATOM 271 N GLY A 18 -3.230 1.623 7.099 1.00 0.00 N ATOM 272 CA GLY A 18 -4.030 0.632 7.828 1.00 0.00 C ATOM 273 C GLY A 18 -3.353 -0.741 7.848 1.00 0.00 C ATOM 274 O GLY A 18 -2.225 -0.877 8.327 1.00 0.00 O ATOM 0 H GLY A 18 -2.944 2.418 7.670 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.189 0.974 8.851 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.013 0.546 7.365 1.00 0.00 H new ATOM 278 N ALA A 19 -4.046 -1.754 7.317 1.00 0.00 N ATOM 279 CA ALA A 19 -3.540 -3.125 7.162 1.00 0.00 C ATOM 280 C ALA A 19 -2.955 -3.425 5.760 1.00 0.00 C ATOM 281 O ALA A 19 -2.630 -4.580 5.473 1.00 0.00 O ATOM 282 CB ALA A 19 -4.671 -4.095 7.535 1.00 0.00 C ATOM 0 H ALA A 19 -5.000 -1.642 6.974 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.692 -3.255 7.834 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.320 -5.121 7.428 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.974 -3.921 8.567 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.523 -3.932 6.875 1.00 0.00 H new ATOM 288 N CYS A 20 -2.831 -2.429 4.869 1.00 0.00 N ATOM 289 CA CYS A 20 -2.232 -2.620 3.537 1.00 0.00 C ATOM 290 C CYS A 20 -0.753 -3.045 3.620 1.00 0.00 C ATOM 291 O CYS A 20 -0.001 -2.585 4.483 1.00 0.00 O ATOM 292 CB CYS A 20 -2.352 -1.349 2.684 1.00 0.00 C ATOM 293 SG CYS A 20 -4.008 -0.801 2.189 1.00 0.00 S ATOM 0 H CYS A 20 -3.141 -1.474 5.049 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.793 -3.425 3.062 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.882 -0.534 3.234 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.767 -1.500 1.777 1.00 0.00 H new ATOM 298 N ILE A 21 -0.324 -3.870 2.665 1.00 0.00 N ATOM 299 CA ILE A 21 1.072 -4.283 2.430 1.00 0.00 C ATOM 300 C ILE A 21 1.523 -3.834 1.035 1.00 0.00 C ATOM 301 O ILE A 21 0.697 -3.637 0.142 1.00 0.00 O ATOM 302 CB ILE A 21 1.231 -5.814 2.610 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.260 -6.630 1.724 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.076 -6.173 4.100 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.588 -8.127 1.667 1.00 0.00 C ATOM 0 H ILE A 21 -0.968 -4.293 1.997 1.00 0.00 H new ATOM 0 HA ILE A 21 1.712 -3.800 3.168 1.00 0.00 H new ATOM 0 HB ILE A 21 2.231 -6.088 2.275 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.755 -6.504 2.101 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.277 -6.224 0.712 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.188 -7.250 4.228 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.841 -5.657 4.680 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.089 -5.867 4.447 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.135 -8.634 1.028 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.590 -8.265 1.261 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.542 -8.548 2.671 1.00 0.00 H new ATOM 317 N CYS A 22 2.826 -3.676 0.820 1.00 0.00 N ATOM 318 CA CYS A 22 3.376 -3.274 -0.478 1.00 0.00 C ATOM 319 C CYS A 22 3.456 -4.475 -1.434 1.00 0.00 C ATOM 320 O CYS A 22 3.993 -5.528 -1.077 1.00 0.00 O ATOM 321 CB CYS A 22 4.739 -2.602 -0.267 1.00 0.00 C ATOM 322 SG CYS A 22 5.374 -1.710 -1.712 1.00 0.00 S ATOM 0 H CYS A 22 3.534 -3.822 1.540 1.00 0.00 H new ATOM 0 HA CYS A 22 2.712 -2.549 -0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.660 -1.905 0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.464 -3.363 0.021 1.00 0.00 H new ATOM 327 N ARG A 23 2.890 -4.335 -2.637 1.00 0.00 N ATOM 328 CA ARG A 23 2.858 -5.376 -3.678 1.00 0.00 C ATOM 329 C ARG A 23 3.975 -5.170 -4.715 1.00 0.00 C ATOM 330 O ARG A 23 4.552 -4.085 -4.815 1.00 0.00 O ATOM 331 CB ARG A 23 1.463 -5.430 -4.337 1.00 0.00 C ATOM 332 CG ARG A 23 0.274 -5.489 -3.355 1.00 0.00 C ATOM 333 CD ARG A 23 0.389 -6.522 -2.223 1.00 0.00 C ATOM 334 NE ARG A 23 0.560 -7.895 -2.735 1.00 0.00 N ATOM 335 CZ ARG A 23 1.504 -8.774 -2.409 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.496 -8.489 -1.587 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.464 -9.983 -2.924 1.00 0.00 N ATOM 0 H ARG A 23 2.428 -3.472 -2.925 1.00 0.00 H new ATOM 0 HA ARG A 23 3.044 -6.341 -3.206 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.345 -4.553 -4.973 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.420 -6.303 -4.988 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.147 -4.503 -2.909 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.632 -5.701 -3.923 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.235 -6.266 -1.585 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.505 -6.477 -1.601 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.127 -8.208 -3.421 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.563 -7.560 -1.171 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.196 -9.198 -1.368 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.714 -10.239 -3.567 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.183 -10.665 -2.681 1.00 0.00 H new ATOM 351 N GLY A 24 4.258 -6.200 -5.522 1.00 0.00 N ATOM 352 CA GLY A 24 5.426 -6.265 -6.422 1.00 0.00 C ATOM 353 C GLY A 24 5.467 -5.222 -7.546 1.00 0.00 C ATOM 354 O GLY A 24 6.547 -4.934 -8.061 1.00 0.00 O ATOM 0 H GLY A 24 3.671 -7.032 -5.572 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.329 -6.158 -5.821 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.458 -7.257 -6.872 1.00 0.00 H new ATOM 358 N ASN A 25 4.325 -4.619 -7.899 1.00 0.00 N ATOM 359 CA ASN A 25 4.255 -3.518 -8.876 1.00 0.00 C ATOM 360 C ASN A 25 4.643 -2.134 -8.291 1.00 0.00 C ATOM 361 O ASN A 25 4.746 -1.159 -9.041 1.00 0.00 O ATOM 362 CB ASN A 25 2.868 -3.501 -9.549 1.00 0.00 C ATOM 363 CG ASN A 25 1.781 -2.824 -8.716 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.530 -1.635 -8.850 1.00 0.00 O ATOM 365 ND2 ASN A 25 1.110 -3.539 -7.830 1.00 0.00 N ATOM 0 H ASN A 25 3.417 -4.880 -7.515 1.00 0.00 H new ATOM 0 HA ASN A 25 5.012 -3.714 -9.635 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.947 -2.990 -10.508 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.565 -4.527 -9.759 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.386 -3.099 -7.262 1.00 0.00 H new ATOM 0 HD22 ASN A 25 1.316 -4.531 -7.714 1.00 0.00 H new ATOM 372 N GLY A 26 4.863 -2.037 -6.968 1.00 0.00 N ATOM 373 CA GLY A 26 5.256 -0.806 -6.263 1.00 0.00 C ATOM 374 C GLY A 26 4.087 -0.014 -5.671 1.00 0.00 C ATOM 375 O GLY A 26 4.217 1.194 -5.476 1.00 0.00 O ATOM 0 H GLY A 26 4.769 -2.837 -6.342 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.946 -1.066 -5.460 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.800 -0.164 -6.955 1.00 0.00 H new ATOM 379 N TYR A 27 2.947 -0.664 -5.402 1.00 0.00 N ATOM 380 CA TYR A 27 1.750 -0.053 -4.799 1.00 0.00 C ATOM 381 C TYR A 27 1.127 -0.925 -3.691 1.00 0.00 C ATOM 382 O TYR A 27 1.318 -2.140 -3.647 1.00 0.00 O ATOM 383 CB TYR A 27 0.695 0.251 -5.875 1.00 0.00 C ATOM 384 CG TYR A 27 0.953 1.468 -6.739 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.971 1.454 -7.709 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.149 2.611 -6.589 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.212 2.590 -8.501 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.354 3.736 -7.407 1.00 0.00 C ATOM 389 CZ TYR A 27 1.381 3.726 -8.378 1.00 0.00 C ATOM 390 OH TYR A 27 1.583 4.818 -9.166 1.00 0.00 O ATOM 0 H TYR A 27 2.826 -1.657 -5.603 1.00 0.00 H new ATOM 0 HA TYR A 27 2.080 0.877 -4.335 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.609 -0.619 -6.526 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.269 0.378 -5.383 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.571 0.566 -7.846 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.630 2.625 -5.841 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.032 2.594 -9.203 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.273 4.608 -7.293 1.00 0.00 H new ATOM 0 HH TYR A 27 0.920 5.506 -8.948 1.00 0.00 H new ATOM 400 N CYS A 28 0.381 -0.293 -2.784 1.00 0.00 N ATOM 401 CA CYS A 28 -0.259 -0.912 -1.618 1.00 0.00 C ATOM 402 C CYS A 28 -1.489 -1.759 -1.992 1.00 0.00 C ATOM 403 O CYS A 28 -2.291 -1.365 -2.844 1.00 0.00 O ATOM 404 CB CYS A 28 -0.633 0.207 -0.634 1.00 0.00 C ATOM 405 SG CYS A 28 0.804 1.167 -0.095 1.00 0.00 S ATOM 0 H CYS A 28 0.197 0.709 -2.843 1.00 0.00 H new ATOM 0 HA CYS A 28 0.443 -1.607 -1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.355 0.874 -1.105 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.122 -0.229 0.237 1.00 0.00 H new ATOM 410 N GLY A 29 -1.651 -2.908 -1.327 1.00 0.00 N ATOM 411 CA GLY A 29 -2.793 -3.820 -1.475 1.00 0.00 C ATOM 412 C GLY A 29 -2.992 -4.745 -0.272 1.00 0.00 C ATOM 413 O GLY A 29 -2.352 -4.595 0.765 1.00 0.00 O ATOM 0 H GLY A 29 -0.967 -3.241 -0.647 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.699 -3.234 -1.627 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.651 -4.426 -2.370 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.887 -5.713 -0.394 1.00 0.00 N TER 420 NH2 A 30