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+ -173:sc= 2.34 (180deg=1.6) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -122:sc= 0.0185 (180deg=-2.76!) USER MOD Single : A 26 ASN :FLIP amide:sc= -2.26! C(o=-3.8!,f=-2.3!) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.0599 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.049 6.750 7.940 1.00 0.00 N HETATM 2 CA PCA A 1 3.110 7.735 7.778 1.00 0.00 C HETATM 3 CB PCA A 1 2.964 8.622 9.025 1.00 0.00 C HETATM 4 CG PCA A 1 1.858 8.009 9.869 1.00 0.00 C HETATM 5 CD PCA A 1 1.416 6.793 9.093 1.00 0.00 C HETATM 6 OE PCA A 1 0.613 5.968 9.569 1.00 0.00 O HETATM 7 C PCA A 1 4.480 7.070 7.736 1.00 0.00 C HETATM 8 O PCA A 1 5.436 7.546 8.347 1.00 0.00 O HETATM 0 H2 PCA A 1 1.128 7.233 7.965 1.00 0.00 H new HETATM 0 HA PCA A 1 3.031 8.293 6.845 1.00 0.00 H new HETATM 0 HB2 PCA A 1 3.899 8.663 9.583 1.00 0.00 H new HETATM 0 HB3 PCA A 1 2.715 9.646 8.745 1.00 0.00 H new HETATM 0 HG2 PCA A 1 2.221 7.736 10.860 1.00 0.00 H new HETATM 0 HG3 PCA A 1 1.035 8.709 10.012 1.00 0.00 H new ATOM 15 N ARG A 2 4.562 5.961 7.021 1.00 0.00 N ATOM 16 CA ARG A 2 5.807 5.222 6.899 1.00 0.00 C ATOM 17 C ARG A 2 6.399 5.400 5.507 1.00 0.00 C ATOM 18 O ARG A 2 5.820 6.086 4.662 1.00 0.00 O ATOM 19 CB ARG A 2 5.568 3.744 7.192 1.00 0.00 C ATOM 20 CG ARG A 2 5.101 3.470 8.612 1.00 0.00 C ATOM 21 CD ARG A 2 6.093 3.992 9.645 1.00 0.00 C ATOM 22 NE ARG A 2 7.450 3.496 9.413 1.00 0.00 N ATOM 23 CZ ARG A 2 8.471 3.675 10.247 1.00 0.00 C ATOM 24 NH1 ARG A 2 8.301 4.356 11.378 1.00 0.00 N ATOM 25 NH2 ARG A 2 9.663 3.173 9.947 1.00 0.00 N ATOM 0 H ARG A 2 3.777 5.551 6.514 1.00 0.00 H new ATOM 0 HA ARG A 2 6.519 5.613 7.626 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.824 3.360 6.494 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.491 3.193 7.010 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.130 3.938 8.772 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.964 2.397 8.749 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.098 5.082 9.622 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.766 3.696 10.642 1.00 0.00 H new ATOM 0 HE ARG A 2 7.625 2.977 8.552 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.386 4.743 11.608 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.086 4.491 12.015 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.793 2.652 9.080 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.448 3.308 10.584 1.00 0.00 H new ATOM 39 N ALA A 3 7.550 4.787 5.272 1.00 0.00 N ATOM 40 CA ALA A 3 8.207 4.883 3.979 1.00 0.00 C ATOM 41 C ALA A 3 7.540 3.971 2.962 1.00 0.00 C ATOM 42 O ALA A 3 7.253 2.809 3.245 1.00 0.00 O ATOM 43 CB ALA A 3 9.683 4.551 4.096 1.00 0.00 C ATOM 0 H ALA A 3 8.046 4.219 5.959 1.00 0.00 H new ATOM 0 HA ALA A 3 8.112 5.912 3.633 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.153 4.630 3.115 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.160 5.249 4.784 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.799 3.535 4.473 1.00 0.00 H new ATOM 49 N CYS A 4 7.299 4.494 1.776 1.00 0.00 N ATOM 50 CA CYS A 4 6.666 3.718 0.724 1.00 0.00 C ATOM 51 C CYS A 4 7.031 4.268 -0.649 1.00 0.00 C ATOM 52 O CYS A 4 6.885 5.465 -0.912 1.00 0.00 O ATOM 53 CB CYS A 4 5.141 3.722 0.902 1.00 0.00 C ATOM 54 SG CYS A 4 4.241 2.785 -0.377 1.00 0.00 S ATOM 0 H CYS A 4 7.531 5.452 1.515 1.00 0.00 H new ATOM 0 HA CYS A 4 7.029 2.693 0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.899 3.306 1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.788 4.753 0.898 1.00 0.00 H new ATOM 59 N PRO A 5 7.512 3.393 -1.544 1.00 0.00 N ATOM 60 CA PRO A 5 7.886 3.779 -2.902 1.00 0.00 C ATOM 61 C PRO A 5 6.655 4.095 -3.744 1.00 0.00 C ATOM 62 O PRO A 5 5.602 3.487 -3.562 1.00 0.00 O ATOM 63 CB PRO A 5 8.606 2.543 -3.444 1.00 0.00 C ATOM 64 CG PRO A 5 8.045 1.405 -2.665 1.00 0.00 C ATOM 65 CD PRO A 5 7.714 1.952 -1.304 1.00 0.00 C ATOM 0 HA PRO A 5 8.502 4.678 -2.926 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.428 2.418 -4.512 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.685 2.622 -3.308 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.156 1.002 -3.150 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.765 0.590 -2.593 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.819 1.486 -0.892 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.522 1.774 -0.594 1.00 0.00 H new ATOM 73 N ARG A 6 6.783 5.049 -4.654 1.00 0.00 N ATOM 74 CA ARG A 6 5.665 5.427 -5.507 1.00 0.00 C ATOM 75 C ARG A 6 5.294 4.287 -6.449 1.00 0.00 C ATOM 76 O ARG A 6 5.958 4.060 -7.460 1.00 0.00 O ATOM 77 CB ARG A 6 5.998 6.687 -6.309 1.00 0.00 C ATOM 78 CG ARG A 6 6.188 7.925 -5.448 1.00 0.00 C ATOM 79 CD ARG A 6 4.937 8.235 -4.635 1.00 0.00 C ATOM 80 NE ARG A 6 5.099 9.428 -3.796 1.00 0.00 N ATOM 81 CZ ARG A 6 5.175 10.678 -4.266 1.00 0.00 C ATOM 82 NH1 ARG A 6 5.052 10.918 -5.570 1.00 0.00 N ATOM 83 NH2 ARG A 6 5.359 11.691 -3.425 1.00 0.00 N ATOM 0 H ARG A 6 7.643 5.572 -4.821 1.00 0.00 H new ATOM 0 HA ARG A 6 4.809 5.639 -4.866 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.907 6.512 -6.884 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.198 6.873 -7.026 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.033 7.776 -4.776 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.432 8.777 -6.082 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.094 8.381 -5.311 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.695 7.380 -4.004 1.00 0.00 H new ATOM 0 HE ARG A 6 5.158 9.295 -2.786 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.899 10.146 -6.218 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.111 11.874 -5.920 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.442 11.514 -2.424 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.417 12.645 -3.781 1.00 0.00 H new ATOM 97 N ILE A 7 4.235 3.575 -6.101 1.00 0.00 N ATOM 98 CA ILE A 7 3.762 2.456 -6.894 1.00 0.00 C ATOM 99 C ILE A 7 2.256 2.315 -6.724 1.00 0.00 C ATOM 100 O ILE A 7 1.698 2.708 -5.699 1.00 0.00 O ATOM 101 CB ILE A 7 4.459 1.132 -6.490 1.00 0.00 C ATOM 102 CG1 ILE A 7 4.209 0.046 -7.544 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.975 0.667 -5.123 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.934 -1.254 -7.268 1.00 0.00 C ATOM 0 H ILE A 7 3.682 3.757 -5.264 1.00 0.00 H new ATOM 0 HA ILE A 7 4.005 2.655 -7.938 1.00 0.00 H new ATOM 0 HB ILE A 7 5.532 1.315 -6.432 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.139 -0.151 -7.602 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.517 0.422 -8.520 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.476 -0.264 -4.857 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.204 1.428 -4.377 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.898 0.503 -5.155 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.707 -1.972 -8.057 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.008 -1.073 -7.240 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.609 -1.655 -6.308 1.00 0.00 H new ATOM 116 N LEU A 8 1.599 1.764 -7.726 1.00 0.00 N ATOM 117 CA LEU A 8 0.162 1.579 -7.667 1.00 0.00 C ATOM 118 C LEU A 8 -0.183 0.101 -7.644 1.00 0.00 C ATOM 119 O LEU A 8 -0.046 -0.599 -8.645 1.00 0.00 O ATOM 120 CB LEU A 8 -0.536 2.266 -8.844 1.00 0.00 C ATOM 121 CG LEU A 8 -0.817 3.760 -8.655 1.00 0.00 C ATOM 122 CD1 LEU A 8 0.458 4.576 -8.780 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.862 4.229 -9.651 1.00 0.00 C ATOM 0 H LEU A 8 2.035 1.438 -8.588 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.195 2.040 -6.746 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.079 2.138 -9.735 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.481 1.756 -9.033 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.207 3.911 -7.649 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.229 5.633 -8.641 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.170 4.257 -8.019 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.891 4.425 -9.769 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.052 5.292 -9.505 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.500 4.061 -10.665 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.786 3.671 -9.499 1.00 0.00 H new ATOM 135 N LYS A 9 -0.628 -0.368 -6.491 1.00 0.00 N ATOM 136 CA LYS A 9 -0.995 -1.761 -6.321 1.00 0.00 C ATOM 137 C LYS A 9 -2.160 -1.864 -5.345 1.00 0.00 C ATOM 138 O LYS A 9 -2.115 -1.287 -4.259 1.00 0.00 O ATOM 139 CB LYS A 9 0.230 -2.559 -5.837 1.00 0.00 C ATOM 140 CG LYS A 9 -0.063 -3.961 -5.317 1.00 0.00 C ATOM 141 CD LYS A 9 -0.278 -3.942 -3.814 1.00 0.00 C ATOM 142 CE LYS A 9 -0.119 -5.312 -3.183 1.00 0.00 C ATOM 143 NZ LYS A 9 -1.243 -6.227 -3.498 1.00 0.00 N ATOM 0 H LYS A 9 -0.744 0.202 -5.653 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.317 -2.186 -7.272 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.939 -2.637 -6.661 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.721 -1.992 -5.046 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.949 -4.360 -5.811 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.765 -4.626 -5.563 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.432 -3.252 -3.358 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.276 -3.561 -3.599 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.814 -5.759 -3.527 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.040 -5.201 -2.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.142 -7.104 -2.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.144 -5.767 -3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.233 -6.453 -4.513 1.00 0.00 H new ATOM 157 N LYS A 10 -3.198 -2.591 -5.746 1.00 0.00 N ATOM 158 CA LYS A 10 -4.378 -2.771 -4.909 1.00 0.00 C ATOM 159 C LYS A 10 -4.048 -3.630 -3.702 1.00 0.00 C ATOM 160 O LYS A 10 -3.415 -4.682 -3.833 1.00 0.00 O ATOM 161 CB LYS A 10 -5.521 -3.395 -5.707 1.00 0.00 C ATOM 162 CG LYS A 10 -6.303 -2.379 -6.515 1.00 0.00 C ATOM 163 CD LYS A 10 -7.373 -3.028 -7.370 1.00 0.00 C ATOM 164 CE LYS A 10 -8.156 -1.980 -8.141 1.00 0.00 C ATOM 165 NZ LYS A 10 -9.209 -2.586 -9.000 1.00 0.00 N ATOM 0 H LYS A 10 -3.245 -3.066 -6.648 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.699 -1.789 -4.561 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.117 -4.152 -6.379 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.198 -3.906 -5.022 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.767 -1.660 -5.840 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.619 -1.821 -7.154 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.913 -3.730 -8.066 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.050 -3.603 -6.739 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.617 -1.284 -7.440 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.472 -1.401 -8.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.718 -1.834 -9.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.768 -3.230 -9.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.878 -3.117 -8.407 1.00 0.00 H new ATOM 179 N CYS A 11 -4.452 -3.174 -2.534 1.00 0.00 N ATOM 180 CA CYS A 11 -4.179 -3.889 -1.303 1.00 0.00 C ATOM 181 C CYS A 11 -5.456 -4.340 -0.612 1.00 0.00 C ATOM 182 O CYS A 11 -6.441 -3.609 -0.549 1.00 0.00 O ATOM 183 CB CYS A 11 -3.376 -3.002 -0.355 1.00 0.00 C ATOM 184 SG CYS A 11 -4.066 -1.327 -0.142 1.00 0.00 S ATOM 0 H CYS A 11 -4.974 -2.306 -2.411 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.605 -4.778 -1.562 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.320 -3.487 0.619 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.356 -2.919 -0.729 1.00 0.00 H new ATOM 189 N ARG A 12 -5.416 -5.547 -0.077 1.00 0.00 N ATOM 190 CA ARG A 12 -6.550 -6.101 0.644 1.00 0.00 C ATOM 191 C ARG A 12 -6.276 -5.986 2.142 1.00 0.00 C ATOM 192 O ARG A 12 -7.079 -6.390 2.980 1.00 0.00 O ATOM 193 CB ARG A 12 -6.779 -7.561 0.239 1.00 0.00 C ATOM 194 CG ARG A 12 -5.802 -8.540 0.872 1.00 0.00 C ATOM 195 CD ARG A 12 -5.616 -9.778 0.011 1.00 0.00 C ATOM 196 NE ARG A 12 -4.688 -9.529 -1.092 1.00 0.00 N ATOM 197 CZ ARG A 12 -4.375 -10.418 -2.032 1.00 0.00 C ATOM 198 NH1 ARG A 12 -4.986 -11.599 -2.070 1.00 0.00 N ATOM 199 NH2 ARG A 12 -3.454 -10.116 -2.940 1.00 0.00 N ATOM 0 H ARG A 12 -4.607 -6.166 -0.128 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.455 -5.546 0.398 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.794 -7.848 0.513 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.707 -7.642 -0.846 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.839 -8.050 1.020 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.165 -8.832 1.857 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.241 -10.597 0.625 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.580 -10.094 -0.387 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.250 -8.609 -1.145 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.698 -11.827 -1.377 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.742 -12.276 -2.793 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.991 -9.207 -2.914 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.209 -10.793 -3.663 1.00 0.00 H new ATOM 213 N ARG A 13 -5.107 -5.422 2.448 1.00 0.00 N ATOM 214 CA ARG A 13 -4.638 -5.210 3.814 1.00 0.00 C ATOM 215 C ARG A 13 -3.248 -4.600 3.768 1.00 0.00 C ATOM 216 O ARG A 13 -2.585 -4.654 2.737 1.00 0.00 O ATOM 217 CB ARG A 13 -4.595 -6.516 4.619 1.00 0.00 C ATOM 218 CG ARG A 13 -3.775 -7.624 3.974 1.00 0.00 C ATOM 219 CD ARG A 13 -3.907 -8.941 4.730 1.00 0.00 C ATOM 220 NE ARG A 13 -3.549 -8.818 6.147 1.00 0.00 N ATOM 221 CZ ARG A 13 -3.436 -9.858 6.982 1.00 0.00 C ATOM 222 NH1 ARG A 13 -3.619 -11.097 6.535 1.00 0.00 N ATOM 223 NH2 ARG A 13 -3.136 -9.658 8.264 1.00 0.00 N ATOM 0 H ARG A 13 -4.450 -5.095 1.740 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.339 -4.540 4.312 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.186 -6.306 5.607 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.615 -6.873 4.765 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.100 -7.763 2.943 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.727 -7.328 3.941 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.933 -9.301 4.648 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.268 -9.690 4.262 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.376 -7.884 6.518 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.846 -11.257 5.554 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.532 -11.888 7.174 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.992 -8.710 8.612 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.051 -10.453 8.898 1.00 0.00 H new ATOM 237 N ASP A 14 -2.814 -4.028 4.877 1.00 0.00 N ATOM 238 CA ASP A 14 -1.490 -3.406 4.952 1.00 0.00 C ATOM 239 C ASP A 14 -0.399 -4.427 4.672 1.00 0.00 C ATOM 240 O ASP A 14 0.589 -4.130 4.013 1.00 0.00 O ATOM 241 CB ASP A 14 -1.269 -2.774 6.322 1.00 0.00 C ATOM 242 CG ASP A 14 -2.325 -1.745 6.641 1.00 0.00 C ATOM 243 OD1 ASP A 14 -2.410 -0.740 5.908 1.00 0.00 O ATOM 244 OD2 ASP A 14 -3.089 -1.967 7.601 1.00 0.00 O ATOM 0 H ASP A 14 -3.353 -3.978 5.741 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.443 -2.625 4.193 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.276 -3.551 7.086 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.285 -2.306 6.352 1.00 0.00 H new ATOM 249 N SER A 15 -0.604 -5.643 5.167 1.00 0.00 N ATOM 250 CA SER A 15 0.346 -6.735 4.968 1.00 0.00 C ATOM 251 C SER A 15 0.467 -7.094 3.484 1.00 0.00 C ATOM 252 O SER A 15 1.435 -7.722 3.066 1.00 0.00 O ATOM 253 CB SER A 15 -0.095 -7.956 5.778 1.00 0.00 C ATOM 254 OG SER A 15 0.812 -9.032 5.639 1.00 0.00 O ATOM 0 H SER A 15 -1.426 -5.900 5.713 1.00 0.00 H new ATOM 0 HA SER A 15 1.327 -6.410 5.314 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.178 -7.684 6.830 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.086 -8.271 5.451 1.00 0.00 H new ATOM 0 HG SER A 15 0.500 -9.794 6.171 1.00 0.00 H new ATOM 260 N ASP A 16 -0.526 -6.682 2.701 1.00 0.00 N ATOM 261 CA ASP A 16 -0.545 -6.933 1.259 1.00 0.00 C ATOM 262 C ASP A 16 0.376 -5.928 0.563 1.00 0.00 C ATOM 263 O ASP A 16 0.802 -6.126 -0.571 1.00 0.00 O ATOM 264 CB ASP A 16 -1.990 -6.806 0.746 1.00 0.00 C ATOM 265 CG ASP A 16 -2.228 -7.313 -0.670 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.294 -7.800 -1.331 1.00 0.00 O ATOM 267 OD2 ASP A 16 -3.385 -7.227 -1.131 1.00 0.00 O ATOM 0 H ASP A 16 -1.337 -6.167 3.044 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.187 -7.939 1.041 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.647 -7.351 1.424 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.283 -5.757 0.792 1.00 0.00 H new ATOM 272 N CYS A 17 0.679 -4.849 1.271 1.00 0.00 N ATOM 273 CA CYS A 17 1.545 -3.799 0.754 1.00 0.00 C ATOM 274 C CYS A 17 3.012 -4.088 1.060 1.00 0.00 C ATOM 275 O CYS A 17 3.349 -4.592 2.129 1.00 0.00 O ATOM 276 CB CYS A 17 1.130 -2.450 1.342 1.00 0.00 C ATOM 277 SG CYS A 17 -0.431 -1.815 0.662 1.00 0.00 S ATOM 0 H CYS A 17 0.333 -4.677 2.215 1.00 0.00 H new ATOM 0 HA CYS A 17 1.435 -3.766 -0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.033 -2.548 2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.921 -1.723 1.157 1.00 0.00 H new ATOM 282 N PRO A 18 3.902 -3.787 0.102 1.00 0.00 N ATOM 283 CA PRO A 18 5.340 -4.027 0.252 1.00 0.00 C ATOM 284 C PRO A 18 6.032 -3.020 1.170 1.00 0.00 C ATOM 285 O PRO A 18 5.674 -1.840 1.213 1.00 0.00 O ATOM 286 CB PRO A 18 5.865 -3.897 -1.178 1.00 0.00 C ATOM 287 CG PRO A 18 4.918 -2.962 -1.848 1.00 0.00 C ATOM 288 CD PRO A 18 3.573 -3.198 -1.213 1.00 0.00 C ATOM 0 HA PRO A 18 5.537 -4.993 0.717 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.883 -3.506 -1.192 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.888 -4.864 -1.680 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.234 -1.927 -1.716 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.880 -3.149 -2.921 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.013 -2.269 -1.106 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.961 -3.873 -1.812 1.00 0.00 H new ATOM 296 N GLY A 19 7.036 -3.496 1.899 1.00 0.00 N ATOM 297 CA GLY A 19 7.782 -2.640 2.800 1.00 0.00 C ATOM 298 C GLY A 19 6.909 -2.025 3.870 1.00 0.00 C ATOM 299 O GLY A 19 6.140 -2.724 4.528 1.00 0.00 O ATOM 0 H GLY A 19 7.347 -4.467 1.880 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.576 -3.219 3.272 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.263 -1.847 2.228 1.00 0.00 H new ATOM 303 N GLU A 20 7.023 -0.716 4.040 1.00 0.00 N ATOM 304 CA GLU A 20 6.232 -0.011 5.034 1.00 0.00 C ATOM 305 C GLU A 20 5.001 0.630 4.399 1.00 0.00 C ATOM 306 O GLU A 20 4.372 1.501 5.001 1.00 0.00 O ATOM 307 CB GLU A 20 7.062 1.075 5.715 1.00 0.00 C ATOM 308 CG GLU A 20 8.276 0.568 6.473 1.00 0.00 C ATOM 309 CD GLU A 20 8.987 1.689 7.202 1.00 0.00 C ATOM 310 OE1 GLU A 20 8.561 2.857 7.059 1.00 0.00 O ATOM 311 OE2 GLU A 20 9.955 1.417 7.936 1.00 0.00 O ATOM 0 H GLU A 20 7.655 -0.123 3.503 1.00 0.00 H new ATOM 0 HA GLU A 20 5.913 -0.743 5.776 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.394 1.786 4.959 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.421 1.622 6.407 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.967 -0.193 7.189 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.966 0.090 5.778 1.00 0.00 H new ATOM 318 N CYS A 21 4.652 0.201 3.188 1.00 0.00 N ATOM 319 CA CYS A 21 3.487 0.751 2.508 1.00 0.00 C ATOM 320 C CYS A 21 2.219 0.371 3.256 1.00 0.00 C ATOM 321 O CYS A 21 2.086 -0.753 3.738 1.00 0.00 O ATOM 322 CB CYS A 21 3.412 0.253 1.064 1.00 0.00 C ATOM 323 SG CYS A 21 4.753 0.856 -0.011 1.00 0.00 S ATOM 0 H CYS A 21 5.153 -0.517 2.665 1.00 0.00 H new ATOM 0 HA CYS A 21 3.582 1.837 2.491 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.428 -0.837 1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.456 0.557 0.637 1.00 0.00 H new ATOM 328 N ILE A 22 1.291 1.306 3.354 1.00 0.00 N ATOM 329 CA ILE A 22 0.039 1.056 4.045 1.00 0.00 C ATOM 330 C ILE A 22 -1.116 1.068 3.061 1.00 0.00 C ATOM 331 O ILE A 22 -1.039 1.697 2.000 1.00 0.00 O ATOM 332 CB ILE A 22 -0.226 2.076 5.174 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.179 3.509 4.636 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.781 1.886 6.301 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.488 4.566 5.676 1.00 0.00 C ATOM 0 H ILE A 22 1.381 2.244 2.964 1.00 0.00 H new ATOM 0 HA ILE A 22 0.121 0.072 4.506 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.226 1.902 5.571 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.811 3.699 4.222 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.890 3.602 3.815 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.584 2.611 7.091 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.691 0.877 6.703 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.790 2.034 5.916 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.435 5.554 5.218 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.490 4.404 6.073 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.238 4.502 6.486 1.00 0.00 H new ATOM 347 N CYS A 23 -2.180 0.372 3.407 1.00 0.00 N ATOM 348 CA CYS A 23 -3.344 0.307 2.547 1.00 0.00 C ATOM 349 C CYS A 23 -4.182 1.565 2.731 1.00 0.00 C ATOM 350 O CYS A 23 -4.940 1.687 3.694 1.00 0.00 O ATOM 351 CB CYS A 23 -4.166 -0.943 2.864 1.00 0.00 C ATOM 352 SG CYS A 23 -5.250 -1.480 1.504 1.00 0.00 S ATOM 0 H CYS A 23 -2.263 -0.156 4.276 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.023 0.246 1.507 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.487 -1.757 3.117 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.776 -0.750 3.747 1.00 0.00 H new ATOM 357 N LYS A 24 -4.037 2.512 1.814 1.00 0.00 N ATOM 358 CA LYS A 24 -4.784 3.756 1.910 1.00 0.00 C ATOM 359 C LYS A 24 -6.236 3.538 1.481 1.00 0.00 C ATOM 360 O LYS A 24 -6.522 2.612 0.727 1.00 0.00 O ATOM 361 CB LYS A 24 -4.115 4.866 1.086 1.00 0.00 C ATOM 362 CG LYS A 24 -4.165 4.657 -0.418 1.00 0.00 C ATOM 363 CD LYS A 24 -3.530 5.817 -1.183 1.00 0.00 C ATOM 364 CE LYS A 24 -2.030 5.932 -0.933 1.00 0.00 C ATOM 365 NZ LYS A 24 -1.710 6.644 0.339 1.00 0.00 N ATOM 0 H LYS A 24 -3.418 2.444 1.006 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.784 4.080 2.951 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.595 5.816 1.323 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.073 4.950 1.393 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.649 3.731 -0.672 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.202 4.541 -0.733 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.708 5.684 -2.250 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.016 6.748 -0.892 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.593 4.934 -0.905 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.567 6.460 -1.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.116 7.472 0.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.592 6.955 0.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.199 6.001 0.977 1.00 0.00 H new ATOM 379 N GLY A 25 -7.140 4.384 1.989 1.00 0.00 N ATOM 380 CA GLY A 25 -8.570 4.279 1.682 1.00 0.00 C ATOM 381 C GLY A 25 -8.878 4.112 0.201 1.00 0.00 C ATOM 382 O GLY A 25 -9.890 3.523 -0.164 1.00 0.00 O ATOM 0 H GLY A 25 -6.904 5.152 2.617 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.986 3.431 2.226 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.076 5.172 2.049 1.00 0.00 H new ATOM 386 N ASN A 26 -7.991 4.629 -0.640 1.00 0.00 N ATOM 387 CA ASN A 26 -8.130 4.538 -2.095 1.00 0.00 C ATOM 388 C ASN A 26 -8.109 3.072 -2.568 1.00 0.00 C ATOM 389 O ASN A 26 -8.553 2.755 -3.669 1.00 0.00 O ATOM 390 CB ASN A 26 -7.000 5.356 -2.743 1.00 0.00 C ATOM 391 CG ASN A 26 -6.657 4.941 -4.163 1.00 0.00 C ATOM 392 OD1 ASN A 26 -5.414 4.525 -4.356 1.00 0.00 O flip ATOM 393 ND2 ASN A 26 -7.479 5.015 -5.069 1.00 0.00 N flip ATOM 0 H ASN A 26 -7.153 5.124 -0.336 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.094 4.947 -2.398 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.285 6.408 -2.744 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.106 5.269 -2.126 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.425 5.341 -4.874 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.217 4.750 -6.019 1.00 0.00 H new ATOM 400 N GLY A 27 -7.608 2.185 -1.714 1.00 0.00 N ATOM 401 CA GLY A 27 -7.548 0.773 -2.049 1.00 0.00 C ATOM 402 C GLY A 27 -6.214 0.396 -2.649 1.00 0.00 C ATOM 403 O GLY A 27 -6.025 -0.721 -3.140 1.00 0.00 O ATOM 0 H GLY A 27 -7.241 2.420 -0.792 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.724 0.179 -1.152 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.345 0.532 -2.753 1.00 0.00 H new ATOM 407 N TYR A 28 -5.281 1.333 -2.599 1.00 0.00 N ATOM 408 CA TYR A 28 -3.948 1.113 -3.126 1.00 0.00 C ATOM 409 C TYR A 28 -2.905 1.299 -2.042 1.00 0.00 C ATOM 410 O TYR A 28 -3.167 1.887 -0.985 1.00 0.00 O ATOM 411 CB TYR A 28 -3.636 2.049 -4.299 1.00 0.00 C ATOM 412 CG TYR A 28 -4.225 1.612 -5.625 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.553 1.228 -5.731 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.443 1.581 -6.771 1.00 0.00 C ATOM 415 CE1 TYR A 28 -6.085 0.824 -6.939 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.968 1.178 -7.982 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.289 0.800 -8.061 1.00 0.00 C ATOM 418 OH TYR A 28 -5.820 0.392 -9.266 1.00 0.00 O ATOM 0 H TYR A 28 -5.426 2.259 -2.196 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.916 0.086 -3.490 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.008 3.046 -4.061 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.554 2.130 -4.405 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.182 1.245 -4.853 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.406 1.877 -6.714 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.122 0.528 -7.003 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.345 1.159 -8.864 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.128 0.433 -9.959 1.00 0.00 H new ATOM 428 N CYS A 29 -1.731 0.793 -2.324 1.00 0.00 N ATOM 429 CA CYS A 29 -0.609 0.873 -1.405 1.00 0.00 C ATOM 430 C CYS A 29 0.033 2.252 -1.432 1.00 0.00 C ATOM 431 O CYS A 29 0.412 2.752 -2.492 1.00 0.00 O ATOM 432 CB CYS A 29 0.416 -0.198 -1.763 1.00 0.00 C ATOM 433 SG CYS A 29 -0.129 -1.885 -1.345 1.00 0.00 S ATOM 0 H CYS A 29 -1.519 0.311 -3.198 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.977 0.703 -0.393 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.628 -0.146 -2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.350 0.014 -1.242 1.00 0.00 H new ATOM 438 N GLY A 30 0.148 2.857 -0.262 1.00 0.00 N ATOM 439 CA GLY A 30 0.750 4.163 -0.153 1.00 0.00 C ATOM 440 C GLY A 30 0.850 4.598 1.288 1.00 0.00 C ATOM 441 O GLY A 30 1.490 3.878 2.079 1.00 0.00 O ATOM 442 OXT GLY A 30 0.257 5.643 1.633 1.00 0.00 O ATOM 0 H GLY A 30 -0.169 2.460 0.622 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.744 4.147 -0.601 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.159 4.887 -0.714 1.00 0.00 H new TER 446 GLY A 30