USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 219 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -174:sc= 0.194 (180deg=-0.256) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0335 USER MOD Single : A 24 LYS NZ :NH3+ -120:sc= -2.1! (180deg=-3.25!) USER MOD Single : A 26 ASN :FLIP amide:sc= -2.8! C(o=-4.3!,f=-2.8!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.552 7.852 6.650 1.00 0.00 N HETATM 2 CA PCA A 1 3.570 8.103 7.659 1.00 0.00 C HETATM 3 CB PCA A 1 2.854 7.770 8.978 1.00 0.00 C HETATM 4 CG PCA A 1 1.418 7.417 8.617 1.00 0.00 C HETATM 5 CD PCA A 1 1.350 7.587 7.118 1.00 0.00 C HETATM 6 OE PCA A 1 0.267 7.542 6.503 1.00 0.00 O HETATM 7 C PCA A 1 4.793 7.217 7.458 1.00 0.00 C HETATM 8 O PCA A 1 5.928 7.678 7.562 1.00 0.00 O HETATM 0 H2 PCA A 1 1.735 8.473 6.819 1.00 0.00 H new HETATM 0 HA PCA A 1 3.951 9.124 7.625 1.00 0.00 H new HETATM 0 HB2 PCA A 1 3.342 6.937 9.484 1.00 0.00 H new HETATM 0 HB3 PCA A 1 2.884 8.619 9.660 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.174 6.396 8.912 1.00 0.00 H new HETATM 0 HG3 PCA A 1 0.709 8.073 9.123 1.00 0.00 H new ATOM 15 N ARG A 2 4.552 5.948 7.158 1.00 0.00 N ATOM 16 CA ARG A 2 5.634 4.998 6.930 1.00 0.00 C ATOM 17 C ARG A 2 6.214 5.178 5.534 1.00 0.00 C ATOM 18 O ARG A 2 5.530 5.664 4.630 1.00 0.00 O ATOM 19 CB ARG A 2 5.146 3.560 7.106 1.00 0.00 C ATOM 20 CG ARG A 2 4.620 3.246 8.496 1.00 0.00 C ATOM 21 CD ARG A 2 4.507 1.744 8.719 1.00 0.00 C ATOM 22 NE ARG A 2 3.680 1.087 7.702 1.00 0.00 N ATOM 23 CZ ARG A 2 3.519 -0.233 7.613 1.00 0.00 C ATOM 24 NH1 ARG A 2 4.168 -1.040 8.446 1.00 0.00 N ATOM 25 NH2 ARG A 2 2.734 -0.746 6.669 1.00 0.00 N ATOM 0 H ARG A 2 3.617 5.552 7.067 1.00 0.00 H new ATOM 0 HA ARG A 2 6.412 5.193 7.668 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.358 3.364 6.379 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.966 2.879 6.878 1.00 0.00 H new ATOM 0 HG2 ARG A 2 5.284 3.678 9.245 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.643 3.710 8.631 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.504 1.303 8.713 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.082 1.557 9.705 1.00 0.00 H new ATOM 0 HE ARG A 2 3.199 1.676 7.022 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.790 -0.649 9.154 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.044 -2.050 8.377 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.255 -0.129 6.013 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.611 -1.756 6.601 1.00 0.00 H new ATOM 39 N ALA A 3 7.468 4.785 5.357 1.00 0.00 N ATOM 40 CA ALA A 3 8.124 4.903 4.064 1.00 0.00 C ATOM 41 C ALA A 3 7.504 3.943 3.058 1.00 0.00 C ATOM 42 O ALA A 3 7.267 2.776 3.360 1.00 0.00 O ATOM 43 CB ALA A 3 9.614 4.645 4.187 1.00 0.00 C ATOM 0 H ALA A 3 8.050 4.382 6.092 1.00 0.00 H new ATOM 0 HA ALA A 3 7.981 5.923 3.706 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.082 4.739 3.207 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.054 5.371 4.870 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.778 3.639 4.572 1.00 0.00 H new ATOM 49 N CYS A 4 7.241 4.443 1.864 1.00 0.00 N ATOM 50 CA CYS A 4 6.639 3.631 0.819 1.00 0.00 C ATOM 51 C CYS A 4 6.861 4.251 -0.557 1.00 0.00 C ATOM 52 O CYS A 4 6.606 5.443 -0.761 1.00 0.00 O ATOM 53 CB CYS A 4 5.134 3.470 1.074 1.00 0.00 C ATOM 54 SG CYS A 4 4.226 2.675 -0.292 1.00 0.00 S ATOM 0 H CYS A 4 7.434 5.407 1.593 1.00 0.00 H new ATOM 0 HA CYS A 4 7.118 2.652 0.838 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.991 2.882 1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.701 4.453 1.260 1.00 0.00 H new ATOM 59 N PRO A 5 7.328 3.440 -1.523 1.00 0.00 N ATOM 60 CA PRO A 5 7.563 3.891 -2.895 1.00 0.00 C ATOM 61 C PRO A 5 6.253 4.278 -3.569 1.00 0.00 C ATOM 62 O PRO A 5 5.188 3.782 -3.198 1.00 0.00 O ATOM 63 CB PRO A 5 8.185 2.672 -3.581 1.00 0.00 C ATOM 64 CG PRO A 5 7.742 1.507 -2.766 1.00 0.00 C ATOM 65 CD PRO A 5 7.638 2.008 -1.354 1.00 0.00 C ATOM 0 HA PRO A 5 8.201 4.774 -2.944 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.846 2.584 -4.613 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.272 2.745 -3.607 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.783 1.127 -3.117 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.456 0.686 -2.838 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.855 1.490 -0.800 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.568 1.860 -0.805 1.00 0.00 H new ATOM 73 N ARG A 6 6.315 5.175 -4.543 1.00 0.00 N ATOM 74 CA ARG A 6 5.109 5.617 -5.230 1.00 0.00 C ATOM 75 C ARG A 6 4.632 4.582 -6.245 1.00 0.00 C ATOM 76 O ARG A 6 4.541 4.850 -7.442 1.00 0.00 O ATOM 77 CB ARG A 6 5.327 6.983 -5.883 1.00 0.00 C ATOM 78 CG ARG A 6 4.032 7.738 -6.155 1.00 0.00 C ATOM 79 CD ARG A 6 3.104 7.737 -4.938 1.00 0.00 C ATOM 80 NE ARG A 6 3.781 8.175 -3.712 1.00 0.00 N ATOM 81 CZ ARG A 6 3.963 7.394 -2.637 1.00 0.00 C ATOM 82 NH1 ARG A 6 3.466 6.161 -2.613 1.00 0.00 N ATOM 83 NH2 ARG A 6 4.633 7.852 -1.584 1.00 0.00 N ATOM 0 H ARG A 6 7.178 5.607 -4.873 1.00 0.00 H new ATOM 0 HA ARG A 6 4.320 5.723 -4.486 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.963 7.589 -5.237 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.864 6.847 -6.822 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.263 8.766 -6.434 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.519 7.285 -7.003 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.254 8.391 -5.133 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.706 6.733 -4.790 1.00 0.00 H new ATOM 0 HE ARG A 6 4.134 9.131 -3.675 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.944 5.806 -3.414 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.607 5.570 -1.793 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.010 8.800 -1.592 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.770 7.256 -0.768 1.00 0.00 H new ATOM 97 N ILE A 7 4.319 3.406 -5.736 1.00 0.00 N ATOM 98 CA ILE A 7 3.831 2.308 -6.547 1.00 0.00 C ATOM 99 C ILE A 7 2.304 2.271 -6.486 1.00 0.00 C ATOM 100 O ILE A 7 1.704 2.791 -5.547 1.00 0.00 O ATOM 101 CB ILE A 7 4.415 0.956 -6.063 1.00 0.00 C ATOM 102 CG1 ILE A 7 4.130 -0.158 -7.076 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.849 0.592 -4.695 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.736 -1.494 -6.704 1.00 0.00 C ATOM 0 H ILE A 7 4.397 3.185 -4.743 1.00 0.00 H new ATOM 0 HA ILE A 7 4.153 2.465 -7.576 1.00 0.00 H new ATOM 0 HB ILE A 7 5.496 1.064 -5.975 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.051 -0.275 -7.179 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.512 0.144 -8.051 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.269 -0.360 -4.369 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.109 1.369 -3.975 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.764 0.507 -4.761 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.491 -2.231 -7.469 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.819 -1.394 -6.630 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.336 -1.821 -5.744 1.00 0.00 H new ATOM 116 N LEU A 8 1.679 1.667 -7.481 1.00 0.00 N ATOM 117 CA LEU A 8 0.230 1.576 -7.514 1.00 0.00 C ATOM 118 C LEU A 8 -0.212 0.126 -7.606 1.00 0.00 C ATOM 119 O LEU A 8 -0.117 -0.503 -8.657 1.00 0.00 O ATOM 120 CB LEU A 8 -0.334 2.381 -8.686 1.00 0.00 C ATOM 121 CG LEU A 8 -0.306 3.895 -8.490 1.00 0.00 C ATOM 122 CD1 LEU A 8 -0.382 4.610 -9.830 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.447 4.345 -7.591 1.00 0.00 C ATOM 0 H LEU A 8 2.150 1.233 -8.275 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.160 1.998 -6.587 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.231 2.134 -9.585 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.364 2.070 -8.861 1.00 0.00 H new ATOM 0 HG LEU A 8 0.637 4.155 -8.008 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.361 5.688 -9.669 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.468 4.318 -10.447 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.308 4.337 -10.336 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.407 5.427 -7.466 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.399 4.067 -8.044 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.355 3.863 -6.617 1.00 0.00 H new ATOM 135 N LYS A 9 -0.696 -0.393 -6.491 1.00 0.00 N ATOM 136 CA LYS A 9 -1.162 -1.764 -6.420 1.00 0.00 C ATOM 137 C LYS A 9 -2.315 -1.853 -5.434 1.00 0.00 C ATOM 138 O LYS A 9 -2.209 -1.348 -4.315 1.00 0.00 O ATOM 139 CB LYS A 9 -0.006 -2.686 -6.004 1.00 0.00 C ATOM 140 CG LYS A 9 -0.399 -4.144 -5.830 1.00 0.00 C ATOM 141 CD LYS A 9 -0.440 -4.528 -4.362 1.00 0.00 C ATOM 142 CE LYS A 9 -0.917 -5.960 -4.167 1.00 0.00 C ATOM 143 NZ LYS A 9 -0.752 -6.419 -2.765 1.00 0.00 N ATOM 0 H LYS A 9 -0.776 0.122 -5.614 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.517 -2.087 -7.399 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.782 -2.622 -6.754 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.415 -2.321 -5.067 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.376 -4.317 -6.282 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.312 -4.781 -6.356 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.553 -4.413 -3.928 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.102 -3.848 -3.826 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.967 -6.033 -4.451 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.360 -6.620 -4.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.993 -7.428 -2.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.235 -6.279 -2.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.382 -5.872 -2.144 1.00 0.00 H new ATOM 157 N LYS A 10 -3.414 -2.479 -5.855 1.00 0.00 N ATOM 158 CA LYS A 10 -4.585 -2.626 -4.995 1.00 0.00 C ATOM 159 C LYS A 10 -4.214 -3.420 -3.757 1.00 0.00 C ATOM 160 O LYS A 10 -3.606 -4.486 -3.852 1.00 0.00 O ATOM 161 CB LYS A 10 -5.735 -3.289 -5.751 1.00 0.00 C ATOM 162 CG LYS A 10 -6.477 -2.319 -6.652 1.00 0.00 C ATOM 163 CD LYS A 10 -7.567 -2.998 -7.456 1.00 0.00 C ATOM 164 CE LYS A 10 -8.306 -1.988 -8.317 1.00 0.00 C ATOM 165 NZ LYS A 10 -9.381 -2.623 -9.125 1.00 0.00 N ATOM 0 H LYS A 10 -3.517 -2.890 -6.783 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.924 -1.637 -4.686 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.344 -4.111 -6.351 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.434 -3.722 -5.035 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.916 -1.527 -6.045 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.769 -1.845 -7.332 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.131 -3.772 -8.088 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.268 -3.492 -6.783 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.739 -1.217 -7.680 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.598 -1.492 -8.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.859 -1.898 -9.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.966 -3.341 -9.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.071 -3.075 -8.491 1.00 0.00 H new ATOM 179 N CYS A 11 -4.533 -2.871 -2.603 1.00 0.00 N ATOM 180 CA CYS A 11 -4.178 -3.504 -1.350 1.00 0.00 C ATOM 181 C CYS A 11 -5.335 -4.231 -0.683 1.00 0.00 C ATOM 182 O CYS A 11 -6.473 -3.763 -0.669 1.00 0.00 O ATOM 183 CB CYS A 11 -3.620 -2.458 -0.391 1.00 0.00 C ATOM 184 SG CYS A 11 -4.724 -1.036 -0.110 1.00 0.00 S ATOM 0 H CYS A 11 -5.037 -1.989 -2.507 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.429 -4.259 -1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.410 -2.935 0.566 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.670 -2.094 -0.781 1.00 0.00 H new ATOM 189 N ARG A 12 -5.008 -5.373 -0.106 1.00 0.00 N ATOM 190 CA ARG A 12 -5.965 -6.190 0.616 1.00 0.00 C ATOM 191 C ARG A 12 -5.817 -5.904 2.111 1.00 0.00 C ATOM 192 O ARG A 12 -6.699 -6.211 2.916 1.00 0.00 O ATOM 193 CB ARG A 12 -5.713 -7.668 0.319 1.00 0.00 C ATOM 194 CG ARG A 12 -5.752 -7.992 -1.168 1.00 0.00 C ATOM 195 CD ARG A 12 -5.186 -9.374 -1.458 1.00 0.00 C ATOM 196 NE ARG A 12 -5.948 -10.442 -0.806 1.00 0.00 N ATOM 197 CZ ARG A 12 -7.184 -10.813 -1.159 1.00 0.00 C ATOM 198 NH1 ARG A 12 -7.798 -10.223 -2.181 1.00 0.00 N ATOM 199 NH2 ARG A 12 -7.802 -11.786 -0.493 1.00 0.00 N ATOM 0 H ARG A 12 -4.065 -5.762 -0.126 1.00 0.00 H new ATOM 0 HA ARG A 12 -6.981 -5.951 0.301 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.741 -7.953 0.722 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.461 -8.269 0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.780 -7.938 -1.525 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.183 -7.243 -1.719 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.180 -9.542 -2.535 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.149 -9.416 -1.124 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.506 -10.936 -0.031 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.326 -9.483 -2.701 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.740 -10.511 -2.445 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.333 -12.248 0.286 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.744 -12.069 -0.762 1.00 0.00 H new ATOM 213 N ARG A 13 -4.668 -5.309 2.449 1.00 0.00 N ATOM 214 CA ARG A 13 -4.301 -4.931 3.814 1.00 0.00 C ATOM 215 C ARG A 13 -2.861 -4.440 3.817 1.00 0.00 C ATOM 216 O ARG A 13 -2.149 -4.637 2.837 1.00 0.00 O ATOM 217 CB ARG A 13 -4.456 -6.090 4.805 1.00 0.00 C ATOM 218 CG ARG A 13 -3.778 -7.382 4.376 1.00 0.00 C ATOM 219 CD ARG A 13 -4.062 -8.502 5.366 1.00 0.00 C ATOM 220 NE ARG A 13 -5.499 -8.713 5.551 1.00 0.00 N ATOM 221 CZ ARG A 13 -6.024 -9.584 6.414 1.00 0.00 C ATOM 222 NH1 ARG A 13 -5.231 -10.328 7.181 1.00 0.00 N ATOM 223 NH2 ARG A 13 -7.345 -9.706 6.515 1.00 0.00 N ATOM 0 H ARG A 13 -3.951 -5.072 1.763 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.979 -4.142 4.138 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.049 -5.784 5.769 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.518 -6.284 4.954 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.130 -7.670 3.385 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.702 -7.224 4.299 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.602 -9.425 5.013 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.603 -8.264 6.326 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.140 -8.158 4.983 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.218 -10.233 7.110 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.636 -10.993 7.840 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.956 -9.134 5.933 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.747 -10.372 7.175 1.00 0.00 H new ATOM 237 N ASP A 14 -2.437 -3.800 4.901 1.00 0.00 N ATOM 238 CA ASP A 14 -1.067 -3.280 4.996 1.00 0.00 C ATOM 239 C ASP A 14 -0.050 -4.394 4.799 1.00 0.00 C ATOM 240 O ASP A 14 0.972 -4.204 4.154 1.00 0.00 O ATOM 241 CB ASP A 14 -0.809 -2.595 6.339 1.00 0.00 C ATOM 242 CG ASP A 14 -1.589 -1.310 6.508 1.00 0.00 C ATOM 243 OD1 ASP A 14 -2.417 -0.997 5.629 1.00 0.00 O ATOM 244 OD2 ASP A 14 -1.369 -0.616 7.519 1.00 0.00 O ATOM 0 H ASP A 14 -3.014 -3.627 5.724 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.956 -2.540 4.203 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.069 -3.280 7.146 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.256 -2.382 6.433 1.00 0.00 H new ATOM 249 N SER A 15 -0.349 -5.564 5.358 1.00 0.00 N ATOM 250 CA SER A 15 0.525 -6.727 5.245 1.00 0.00 C ATOM 251 C SER A 15 0.642 -7.175 3.788 1.00 0.00 C ATOM 252 O SER A 15 1.617 -7.807 3.391 1.00 0.00 O ATOM 253 CB SER A 15 -0.038 -7.865 6.093 1.00 0.00 C ATOM 254 OG SER A 15 -0.582 -7.366 7.304 1.00 0.00 O ATOM 0 H SER A 15 -1.198 -5.731 5.898 1.00 0.00 H new ATOM 0 HA SER A 15 1.519 -6.458 5.602 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.809 -8.395 5.534 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.750 -8.586 6.312 1.00 0.00 H new ATOM 0 HG SER A 15 -0.939 -8.110 7.833 1.00 0.00 H new ATOM 260 N ASP A 16 -0.375 -6.831 3.007 1.00 0.00 N ATOM 261 CA ASP A 16 -0.433 -7.167 1.589 1.00 0.00 C ATOM 262 C ASP A 16 0.387 -6.159 0.775 1.00 0.00 C ATOM 263 O ASP A 16 0.740 -6.396 -0.385 1.00 0.00 O ATOM 264 CB ASP A 16 -1.902 -7.184 1.151 1.00 0.00 C ATOM 265 CG ASP A 16 -2.093 -7.276 -0.343 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.721 -8.301 -0.943 1.00 0.00 O ATOM 267 OD2 ASP A 16 -2.624 -6.309 -0.927 1.00 0.00 O ATOM 0 H ASP A 16 -1.186 -6.309 3.340 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.002 -8.153 1.414 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.402 -8.029 1.624 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.390 -6.280 1.515 1.00 0.00 H new ATOM 272 N CYS A 17 0.702 -5.040 1.408 1.00 0.00 N ATOM 273 CA CYS A 17 1.492 -3.988 0.787 1.00 0.00 C ATOM 274 C CYS A 17 2.982 -4.216 1.037 1.00 0.00 C ATOM 275 O CYS A 17 3.378 -4.659 2.113 1.00 0.00 O ATOM 276 CB CYS A 17 1.053 -2.624 1.320 1.00 0.00 C ATOM 277 SG CYS A 17 -0.569 -2.088 0.698 1.00 0.00 S ATOM 0 H CYS A 17 0.418 -4.835 2.366 1.00 0.00 H new ATOM 0 HA CYS A 17 1.326 -4.011 -0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.021 -2.662 2.409 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.801 -1.879 1.049 1.00 0.00 H new ATOM 282 N PRO A 18 3.828 -3.929 0.035 1.00 0.00 N ATOM 283 CA PRO A 18 5.278 -4.118 0.147 1.00 0.00 C ATOM 284 C PRO A 18 5.943 -3.124 1.098 1.00 0.00 C ATOM 285 O PRO A 18 5.541 -1.963 1.186 1.00 0.00 O ATOM 286 CB PRO A 18 5.778 -3.902 -1.282 1.00 0.00 C ATOM 287 CG PRO A 18 4.751 -3.031 -1.919 1.00 0.00 C ATOM 288 CD PRO A 18 3.439 -3.406 -1.288 1.00 0.00 C ATOM 0 HA PRO A 18 5.519 -5.097 0.560 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.759 -3.427 -1.290 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.878 -4.849 -1.813 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.976 -1.977 -1.754 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.723 -3.186 -2.998 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.776 -2.545 -1.200 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.911 -4.156 -1.876 1.00 0.00 H new ATOM 296 N GLY A 19 6.967 -3.593 1.804 1.00 0.00 N ATOM 297 CA GLY A 19 7.685 -2.746 2.739 1.00 0.00 C ATOM 298 C GLY A 19 6.777 -2.162 3.799 1.00 0.00 C ATOM 299 O GLY A 19 5.983 -2.878 4.407 1.00 0.00 O ATOM 0 H GLY A 19 7.314 -4.550 1.744 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.474 -3.325 3.219 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.171 -1.937 2.194 1.00 0.00 H new ATOM 303 N GLU A 20 6.884 -0.861 4.014 1.00 0.00 N ATOM 304 CA GLU A 20 6.053 -0.193 4.997 1.00 0.00 C ATOM 305 C GLU A 20 4.865 0.492 4.335 1.00 0.00 C ATOM 306 O GLU A 20 4.266 1.402 4.908 1.00 0.00 O ATOM 307 CB GLU A 20 6.862 0.823 5.800 1.00 0.00 C ATOM 308 CG GLU A 20 7.930 0.202 6.682 1.00 0.00 C ATOM 309 CD GLU A 20 8.422 1.166 7.738 1.00 0.00 C ATOM 310 OE1 GLU A 20 7.609 1.553 8.607 1.00 0.00 O ATOM 311 OE2 GLU A 20 9.608 1.546 7.693 1.00 0.00 O ATOM 0 H GLU A 20 7.536 -0.250 3.522 1.00 0.00 H new ATOM 0 HA GLU A 20 5.677 -0.955 5.680 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.336 1.522 5.110 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.182 1.403 6.424 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.529 -0.690 7.164 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.769 -0.119 6.065 1.00 0.00 H new ATOM 318 N CYS A 21 4.506 0.038 3.141 1.00 0.00 N ATOM 319 CA CYS A 21 3.365 0.608 2.444 1.00 0.00 C ATOM 320 C CYS A 21 2.087 0.262 3.192 1.00 0.00 C ATOM 321 O CYS A 21 1.947 -0.841 3.727 1.00 0.00 O ATOM 322 CB CYS A 21 3.292 0.103 1.002 1.00 0.00 C ATOM 323 SG CYS A 21 4.638 0.701 -0.071 1.00 0.00 S ATOM 0 H CYS A 21 4.982 -0.713 2.642 1.00 0.00 H new ATOM 0 HA CYS A 21 3.483 1.691 2.411 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.306 -0.987 1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.338 0.406 0.571 1.00 0.00 H new ATOM 328 N ILE A 22 1.169 1.201 3.248 1.00 0.00 N ATOM 329 CA ILE A 22 -0.088 0.993 3.945 1.00 0.00 C ATOM 330 C ILE A 22 -1.246 0.980 2.965 1.00 0.00 C ATOM 331 O ILE A 22 -1.184 1.598 1.896 1.00 0.00 O ATOM 332 CB ILE A 22 -0.348 2.072 5.020 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.382 3.469 4.393 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.709 1.999 6.112 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.742 4.568 5.368 1.00 0.00 C ATOM 0 H ILE A 22 1.267 2.121 2.818 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.011 0.027 4.444 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.322 1.880 5.469 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.594 3.686 3.960 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.102 3.472 3.575 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.512 2.766 6.861 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.679 1.016 6.582 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.694 2.163 5.676 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.745 5.527 4.850 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.731 4.376 5.783 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.009 4.594 6.174 1.00 0.00 H new ATOM 347 N CYS A 23 -2.302 0.288 3.336 1.00 0.00 N ATOM 348 CA CYS A 23 -3.485 0.207 2.506 1.00 0.00 C ATOM 349 C CYS A 23 -4.298 1.480 2.691 1.00 0.00 C ATOM 350 O CYS A 23 -5.062 1.607 3.649 1.00 0.00 O ATOM 351 CB CYS A 23 -4.310 -1.022 2.887 1.00 0.00 C ATOM 352 SG CYS A 23 -5.597 -1.456 1.674 1.00 0.00 S ATOM 0 H CYS A 23 -2.365 -0.230 4.213 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.200 0.109 1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.640 -1.873 3.010 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.781 -0.845 3.854 1.00 0.00 H new ATOM 357 N LYS A 24 -4.118 2.444 1.797 1.00 0.00 N ATOM 358 CA LYS A 24 -4.837 3.702 1.927 1.00 0.00 C ATOM 359 C LYS A 24 -6.260 3.580 1.385 1.00 0.00 C ATOM 360 O LYS A 24 -6.541 2.699 0.579 1.00 0.00 O ATOM 361 CB LYS A 24 -4.066 4.850 1.259 1.00 0.00 C ATOM 362 CG LYS A 24 -3.904 4.731 -0.245 1.00 0.00 C ATOM 363 CD LYS A 24 -3.244 5.973 -0.842 1.00 0.00 C ATOM 364 CE LYS A 24 -1.755 6.071 -0.509 1.00 0.00 C ATOM 365 NZ LYS A 24 -1.491 6.407 0.922 1.00 0.00 N ATOM 0 H LYS A 24 -3.495 2.382 0.992 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.915 3.940 2.988 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.577 5.787 1.480 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.076 4.913 1.711 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.303 3.852 -0.478 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.880 4.581 -0.706 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.369 5.961 -1.925 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.754 6.863 -0.472 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.273 5.123 -0.747 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.297 6.830 -1.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.959 7.299 0.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.394 6.511 1.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.936 5.645 1.361 1.00 0.00 H new ATOM 379 N GLY A 25 -7.149 4.461 1.864 1.00 0.00 N ATOM 380 CA GLY A 25 -8.562 4.461 1.466 1.00 0.00 C ATOM 381 C GLY A 25 -8.794 4.349 -0.033 1.00 0.00 C ATOM 382 O GLY A 25 -9.823 3.845 -0.470 1.00 0.00 O ATOM 0 H GLY A 25 -6.910 5.191 2.535 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.066 3.632 1.962 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.028 5.378 1.826 1.00 0.00 H new ATOM 386 N ASN A 26 -7.825 4.814 -0.810 1.00 0.00 N ATOM 387 CA ASN A 26 -7.888 4.763 -2.272 1.00 0.00 C ATOM 388 C ASN A 26 -7.940 3.308 -2.768 1.00 0.00 C ATOM 389 O ASN A 26 -8.311 3.034 -3.907 1.00 0.00 O ATOM 390 CB ASN A 26 -6.672 5.515 -2.841 1.00 0.00 C ATOM 391 CG ASN A 26 -6.294 5.125 -4.259 1.00 0.00 C ATOM 392 OD1 ASN A 26 -5.053 4.697 -4.425 1.00 0.00 O flip ATOM 393 ND2 ASN A 26 -7.086 5.239 -5.189 1.00 0.00 N flip ATOM 0 H ASN A 26 -6.971 5.238 -0.448 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.801 5.245 -2.622 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.879 6.585 -2.815 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.816 5.340 -2.190 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.034 5.573 -5.014 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.797 4.999 -6.137 1.00 0.00 H new ATOM 400 N GLY A 27 -7.576 2.379 -1.891 1.00 0.00 N ATOM 401 CA GLY A 27 -7.587 0.972 -2.237 1.00 0.00 C ATOM 402 C GLY A 27 -6.267 0.544 -2.829 1.00 0.00 C ATOM 403 O GLY A 27 -6.143 -0.543 -3.397 1.00 0.00 O ATOM 0 H GLY A 27 -7.271 2.579 -0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.799 0.378 -1.348 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.388 0.777 -2.950 1.00 0.00 H new ATOM 407 N TYR A 28 -5.274 1.406 -2.678 1.00 0.00 N ATOM 408 CA TYR A 28 -3.941 1.136 -3.183 1.00 0.00 C ATOM 409 C TYR A 28 -2.912 1.251 -2.075 1.00 0.00 C ATOM 410 O TYR A 28 -3.147 1.881 -1.030 1.00 0.00 O ATOM 411 CB TYR A 28 -3.559 2.085 -4.326 1.00 0.00 C ATOM 412 CG TYR A 28 -4.101 1.688 -5.684 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.428 1.311 -5.844 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.279 1.678 -6.804 1.00 0.00 C ATOM 415 CE1 TYR A 28 -5.919 0.936 -7.077 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.765 1.301 -8.041 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.086 0.929 -8.172 1.00 0.00 C ATOM 418 OH TYR A 28 -5.575 0.548 -9.401 1.00 0.00 O ATOM 0 H TYR A 28 -5.370 2.305 -2.206 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.951 0.117 -3.569 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.918 3.086 -4.085 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.472 2.142 -4.386 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.087 1.311 -4.988 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.244 1.970 -6.706 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.955 0.649 -7.183 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.113 1.298 -8.902 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.859 0.599 -10.068 1.00 0.00 H new ATOM 428 N CYS A 29 -1.778 0.645 -2.329 1.00 0.00 N ATOM 429 CA CYS A 29 -0.667 0.650 -1.395 1.00 0.00 C ATOM 430 C CYS A 29 0.071 1.980 -1.449 1.00 0.00 C ATOM 431 O CYS A 29 0.555 2.383 -2.505 1.00 0.00 O ATOM 432 CB CYS A 29 0.293 -0.491 -1.730 1.00 0.00 C ATOM 433 SG CYS A 29 -0.351 -2.146 -1.321 1.00 0.00 S ATOM 0 H CYS A 29 -1.594 0.131 -3.191 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.057 0.511 -0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.526 -0.456 -2.794 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.229 -0.334 -1.194 1.00 0.00 H new ATOM 438 N GLY A 30 0.157 2.656 -0.317 1.00 0.00 N ATOM 439 CA GLY A 30 0.848 3.921 -0.271 1.00 0.00 C ATOM 440 C GLY A 30 1.124 4.354 1.146 1.00 0.00 C ATOM 441 O GLY A 30 1.581 3.514 1.941 1.00 0.00 O ATOM 442 OXT GLY A 30 0.855 5.531 1.465 1.00 0.00 O ATOM 0 H GLY A 30 -0.240 2.350 0.571 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.788 3.842 -0.817 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.250 4.681 -0.774 1.00 0.00 H new TER 446 GLY A 30