USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=4 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+ 166:sc= 1.98 (180deg=1.35) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -23:sc= 0.0386 USER MOD Single : A 24 LYS NZ :NH3+ -168:sc= -2.5! (180deg=-2.97!) USER MOD Single : A 26 ASN : amide:sc= -3.74! C(o=-3.7!,f=-8.8!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 7.509 8.407 10.019 1.00 0.00 N HETATM 2 CA PCA A 1 6.645 8.077 8.896 1.00 0.00 C HETATM 3 CB PCA A 1 6.798 9.285 7.959 1.00 0.00 C HETATM 4 CG PCA A 1 7.726 10.268 8.661 1.00 0.00 C HETATM 5 CD PCA A 1 8.053 9.606 9.977 1.00 0.00 C HETATM 6 OE PCA A 1 8.691 10.197 10.868 1.00 0.00 O HETATM 7 C PCA A 1 7.086 6.790 8.211 1.00 0.00 C HETATM 8 O PCA A 1 8.278 6.550 8.034 1.00 0.00 O HETATM 0 H2 PCA A 1 7.181 9.289 10.462 1.00 0.00 H new HETATM 0 HA PCA A 1 5.613 7.900 9.198 1.00 0.00 H new HETATM 0 HB2 PCA A 1 7.213 8.980 6.998 1.00 0.00 H new HETATM 0 HB3 PCA A 1 5.830 9.743 7.757 1.00 0.00 H new HETATM 0 HG2 PCA A 1 8.626 10.452 8.075 1.00 0.00 H new HETATM 0 HG3 PCA A 1 7.241 11.233 8.812 1.00 0.00 H new ATOM 15 N ARG A 2 6.117 5.965 7.836 1.00 0.00 N ATOM 16 CA ARG A 2 6.400 4.702 7.172 1.00 0.00 C ATOM 17 C ARG A 2 6.916 4.934 5.757 1.00 0.00 C ATOM 18 O ARG A 2 6.342 5.717 4.997 1.00 0.00 O ATOM 19 CB ARG A 2 5.149 3.823 7.149 1.00 0.00 C ATOM 20 CG ARG A 2 5.078 2.851 8.315 1.00 0.00 C ATOM 21 CD ARG A 2 5.150 3.565 9.659 1.00 0.00 C ATOM 22 NE ARG A 2 5.356 2.634 10.774 1.00 0.00 N ATOM 23 CZ ARG A 2 6.482 1.933 10.970 1.00 0.00 C ATOM 24 NH1 ARG A 2 7.515 2.079 10.153 1.00 0.00 N ATOM 25 NH2 ARG A 2 6.569 1.089 11.993 1.00 0.00 N ATOM 0 H ARG A 2 5.125 6.150 7.982 1.00 0.00 H new ATOM 0 HA ARG A 2 7.179 4.187 7.735 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.265 4.460 7.162 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.124 3.262 6.215 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.150 2.282 8.256 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.897 2.135 8.241 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.963 4.290 9.639 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.228 4.124 9.821 1.00 0.00 H new ATOM 0 HE ARG A 2 4.595 2.512 11.442 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.457 2.728 9.368 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.368 1.542 10.309 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.779 0.975 12.629 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.425 0.555 12.143 1.00 0.00 H new ATOM 39 N ALA A 3 8.000 4.256 5.416 1.00 0.00 N ATOM 40 CA ALA A 3 8.593 4.390 4.097 1.00 0.00 C ATOM 41 C ALA A 3 7.819 3.574 3.075 1.00 0.00 C ATOM 42 O ALA A 3 7.514 2.403 3.296 1.00 0.00 O ATOM 43 CB ALA A 3 10.049 3.970 4.108 1.00 0.00 C ATOM 0 H ALA A 3 8.487 3.607 6.035 1.00 0.00 H new ATOM 0 HA ALA A 3 8.543 5.442 3.815 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.467 4.081 3.108 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.604 4.598 4.805 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.125 2.928 4.420 1.00 0.00 H new ATOM 49 N CYS A 4 7.507 4.195 1.955 1.00 0.00 N ATOM 50 CA CYS A 4 6.764 3.524 0.902 1.00 0.00 C ATOM 51 C CYS A 4 6.927 4.244 -0.430 1.00 0.00 C ATOM 52 O CYS A 4 6.721 5.458 -0.523 1.00 0.00 O ATOM 53 CB CYS A 4 5.275 3.449 1.267 1.00 0.00 C ATOM 54 SG CYS A 4 4.236 2.740 -0.052 1.00 0.00 S ATOM 0 H CYS A 4 7.755 5.163 1.749 1.00 0.00 H new ATOM 0 HA CYS A 4 7.165 2.515 0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.161 2.850 2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.916 4.451 1.502 1.00 0.00 H new ATOM 59 N PRO A 5 7.288 3.497 -1.487 1.00 0.00 N ATOM 60 CA PRO A 5 7.459 4.047 -2.829 1.00 0.00 C ATOM 61 C PRO A 5 6.112 4.369 -3.471 1.00 0.00 C ATOM 62 O PRO A 5 5.077 3.865 -3.040 1.00 0.00 O ATOM 63 CB PRO A 5 8.163 2.922 -3.587 1.00 0.00 C ATOM 64 CG PRO A 5 7.728 1.675 -2.899 1.00 0.00 C ATOM 65 CD PRO A 5 7.539 2.041 -1.452 1.00 0.00 C ATOM 0 HA PRO A 5 8.018 4.983 -2.832 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.878 2.914 -4.639 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.246 3.037 -3.551 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.801 1.296 -3.329 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.475 0.889 -3.008 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.702 1.501 -1.009 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.422 1.801 -0.860 1.00 0.00 H new ATOM 73 N ARG A 6 6.118 5.207 -4.495 1.00 0.00 N ATOM 74 CA ARG A 6 4.882 5.579 -5.177 1.00 0.00 C ATOM 75 C ARG A 6 4.449 4.498 -6.161 1.00 0.00 C ATOM 76 O ARG A 6 4.349 4.730 -7.364 1.00 0.00 O ATOM 77 CB ARG A 6 5.039 6.932 -5.873 1.00 0.00 C ATOM 78 CG ARG A 6 5.179 8.083 -4.893 1.00 0.00 C ATOM 79 CD ARG A 6 3.899 8.290 -4.094 1.00 0.00 C ATOM 80 NE ARG A 6 4.157 8.879 -2.778 1.00 0.00 N ATOM 81 CZ ARG A 6 4.602 8.186 -1.723 1.00 0.00 C ATOM 82 NH1 ARG A 6 4.724 6.865 -1.797 1.00 0.00 N ATOM 83 NH2 ARG A 6 4.892 8.810 -0.586 1.00 0.00 N ATOM 0 H ARG A 6 6.959 5.643 -4.873 1.00 0.00 H new ATOM 0 HA ARG A 6 4.095 5.673 -4.428 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.915 6.903 -6.521 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.175 7.109 -6.514 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.007 7.885 -4.212 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.424 8.997 -5.435 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.224 8.937 -4.654 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.392 7.333 -3.969 1.00 0.00 H new ATOM 0 HE ARG A 6 3.987 9.878 -2.658 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.478 6.378 -2.659 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.063 6.338 -0.992 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.776 9.821 -0.515 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.231 8.278 0.216 1.00 0.00 H new ATOM 97 N ILE A 7 4.192 3.318 -5.623 1.00 0.00 N ATOM 98 CA ILE A 7 3.758 2.182 -6.414 1.00 0.00 C ATOM 99 C ILE A 7 2.232 2.102 -6.408 1.00 0.00 C ATOM 100 O ILE A 7 1.583 2.594 -5.485 1.00 0.00 O ATOM 101 CB ILE A 7 4.360 0.859 -5.880 1.00 0.00 C ATOM 102 CG1 ILE A 7 4.155 -0.278 -6.889 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.746 0.496 -4.534 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.782 -1.591 -6.467 1.00 0.00 C ATOM 0 H ILE A 7 4.279 3.122 -4.626 1.00 0.00 H new ATOM 0 HA ILE A 7 4.113 2.323 -7.435 1.00 0.00 H new ATOM 0 HB ILE A 7 5.431 1.004 -5.742 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.086 -0.429 -7.040 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.574 0.022 -7.850 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.182 -0.436 -4.175 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.948 1.291 -3.816 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.669 0.374 -4.647 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.595 -2.346 -7.231 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.857 -1.458 -6.344 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.346 -1.915 -5.522 1.00 0.00 H new ATOM 116 N LEU A 8 1.663 1.491 -7.428 1.00 0.00 N ATOM 117 CA LEU A 8 0.222 1.356 -7.518 1.00 0.00 C ATOM 118 C LEU A 8 -0.181 -0.110 -7.499 1.00 0.00 C ATOM 119 O LEU A 8 -0.001 -0.831 -8.478 1.00 0.00 O ATOM 120 CB LEU A 8 -0.297 2.042 -8.784 1.00 0.00 C ATOM 121 CG LEU A 8 -0.216 3.569 -8.763 1.00 0.00 C ATOM 122 CD1 LEU A 8 -0.229 4.126 -10.177 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.360 4.160 -7.956 1.00 0.00 C ATOM 0 H LEU A 8 2.177 1.080 -8.207 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.226 1.843 -6.652 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.270 1.673 -9.639 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.335 1.749 -8.940 1.00 0.00 H new ATOM 0 HG LEU A 8 0.723 3.849 -8.287 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.171 5.214 -10.140 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.625 3.735 -10.730 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.151 3.829 -10.677 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.281 5.247 -7.955 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.310 3.865 -8.402 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.310 3.792 -6.931 1.00 0.00 H new ATOM 135 N LYS A 9 -0.722 -0.540 -6.371 1.00 0.00 N ATOM 136 CA LYS A 9 -1.156 -1.916 -6.197 1.00 0.00 C ATOM 137 C LYS A 9 -2.359 -1.935 -5.267 1.00 0.00 C ATOM 138 O LYS A 9 -2.292 -1.385 -4.168 1.00 0.00 O ATOM 139 CB LYS A 9 0.009 -2.756 -5.628 1.00 0.00 C ATOM 140 CG LYS A 9 -0.321 -4.219 -5.328 1.00 0.00 C ATOM 141 CD LYS A 9 -0.879 -4.396 -3.921 1.00 0.00 C ATOM 142 CE LYS A 9 -1.218 -5.850 -3.615 1.00 0.00 C ATOM 143 NZ LYS A 9 -0.056 -6.603 -3.072 1.00 0.00 N ATOM 0 H LYS A 9 -0.872 0.052 -5.554 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.447 -2.350 -7.153 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.836 -2.726 -6.337 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.359 -2.285 -4.710 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.046 -4.585 -6.055 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.578 -4.825 -5.442 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.151 -4.034 -3.195 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.774 -3.784 -3.807 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.037 -5.885 -2.897 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.570 -6.337 -4.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.385 -7.500 -2.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.619 -6.799 -3.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.411 -6.037 -2.335 1.00 0.00 H new ATOM 157 N LYS A 10 -3.455 -2.554 -5.704 1.00 0.00 N ATOM 158 CA LYS A 10 -4.659 -2.630 -4.883 1.00 0.00 C ATOM 159 C LYS A 10 -4.376 -3.430 -3.629 1.00 0.00 C ATOM 160 O LYS A 10 -3.995 -4.598 -3.697 1.00 0.00 O ATOM 161 CB LYS A 10 -5.826 -3.241 -5.655 1.00 0.00 C ATOM 162 CG LYS A 10 -6.514 -2.249 -6.572 1.00 0.00 C ATOM 163 CD LYS A 10 -7.771 -2.830 -7.199 1.00 0.00 C ATOM 164 CE LYS A 10 -8.842 -3.090 -6.153 1.00 0.00 C ATOM 165 NZ LYS A 10 -10.103 -3.590 -6.762 1.00 0.00 N ATOM 0 H LYS A 10 -3.533 -3.006 -6.615 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.946 -1.616 -4.605 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.463 -4.082 -6.246 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.554 -3.639 -4.948 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.771 -1.352 -6.008 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.824 -1.944 -7.359 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.155 -2.142 -7.952 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.527 -3.761 -7.712 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.474 -3.818 -5.430 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.044 -2.170 -5.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.808 -3.755 -6.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.468 -2.884 -7.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.916 -4.481 -7.265 1.00 0.00 H new ATOM 179 N CYS A 11 -4.531 -2.784 -2.496 1.00 0.00 N ATOM 180 CA CYS A 11 -4.251 -3.414 -1.222 1.00 0.00 C ATOM 181 C CYS A 11 -5.451 -4.133 -0.635 1.00 0.00 C ATOM 182 O CYS A 11 -6.567 -3.616 -0.606 1.00 0.00 O ATOM 183 CB CYS A 11 -3.737 -2.376 -0.230 1.00 0.00 C ATOM 184 SG CYS A 11 -4.783 -0.892 -0.095 1.00 0.00 S ATOM 0 H CYS A 11 -4.851 -1.818 -2.429 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.488 -4.170 -1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.654 -2.839 0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.732 -2.073 -0.526 1.00 0.00 H new ATOM 189 N ARG A 12 -5.188 -5.327 -0.139 1.00 0.00 N ATOM 190 CA ARG A 12 -6.200 -6.144 0.500 1.00 0.00 C ATOM 191 C ARG A 12 -5.950 -6.126 2.005 1.00 0.00 C ATOM 192 O ARG A 12 -6.694 -6.716 2.789 1.00 0.00 O ATOM 193 CB ARG A 12 -6.138 -7.572 -0.044 1.00 0.00 C ATOM 194 CG ARG A 12 -6.375 -7.651 -1.543 1.00 0.00 C ATOM 195 CD ARG A 12 -5.917 -8.984 -2.116 1.00 0.00 C ATOM 196 NE ARG A 12 -4.465 -9.135 -2.024 1.00 0.00 N ATOM 197 CZ ARG A 12 -3.789 -10.213 -2.412 1.00 0.00 C ATOM 198 NH1 ARG A 12 -4.429 -11.249 -2.950 1.00 0.00 N ATOM 199 NH2 ARG A 12 -2.469 -10.253 -2.268 1.00 0.00 N ATOM 0 H ARG A 12 -4.264 -5.758 -0.168 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.194 -5.750 0.291 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.162 -8.000 0.186 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.882 -8.182 0.468 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.436 -7.510 -1.752 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.842 -6.840 -2.039 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.404 -9.799 -1.579 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.227 -9.059 -3.158 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.932 -8.357 -1.634 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.442 -11.218 -3.066 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.906 -12.073 -3.246 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.976 -9.458 -1.861 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.948 -11.078 -2.565 1.00 0.00 H new ATOM 213 N ARG A 13 -4.869 -5.427 2.372 1.00 0.00 N ATOM 214 CA ARG A 13 -4.415 -5.256 3.753 1.00 0.00 C ATOM 215 C ARG A 13 -3.021 -4.650 3.735 1.00 0.00 C ATOM 216 O ARG A 13 -2.332 -4.714 2.719 1.00 0.00 O ATOM 217 CB ARG A 13 -4.386 -6.575 4.538 1.00 0.00 C ATOM 218 CG ARG A 13 -3.615 -7.695 3.856 1.00 0.00 C ATOM 219 CD ARG A 13 -3.702 -8.994 4.645 1.00 0.00 C ATOM 220 NE ARG A 13 -5.088 -9.418 4.870 1.00 0.00 N ATOM 221 CZ ARG A 13 -5.912 -9.854 3.910 1.00 0.00 C ATOM 222 NH1 ARG A 13 -5.476 -9.997 2.661 1.00 0.00 N ATOM 223 NH2 ARG A 13 -7.170 -10.167 4.208 1.00 0.00 N ATOM 0 H ARG A 13 -4.271 -4.952 1.696 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.125 -4.601 4.257 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.945 -6.391 5.518 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.411 -6.906 4.707 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.010 -7.851 2.852 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.570 -7.404 3.746 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.167 -9.778 4.109 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.203 -8.867 5.606 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.448 -9.378 5.823 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.508 -9.774 2.430 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.110 -10.330 1.935 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.505 -10.074 5.167 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.800 -10.499 3.478 1.00 0.00 H new ATOM 237 N ASP A 14 -2.614 -4.066 4.847 1.00 0.00 N ATOM 238 CA ASP A 14 -1.292 -3.439 4.950 1.00 0.00 C ATOM 239 C ASP A 14 -0.187 -4.451 4.680 1.00 0.00 C ATOM 240 O ASP A 14 0.787 -4.151 4.000 1.00 0.00 O ATOM 241 CB ASP A 14 -1.095 -2.808 6.329 1.00 0.00 C ATOM 242 CG ASP A 14 -1.997 -1.614 6.554 1.00 0.00 C ATOM 243 OD1 ASP A 14 -2.680 -1.199 5.594 1.00 0.00 O ATOM 244 OD2 ASP A 14 -2.022 -1.094 7.685 1.00 0.00 O ATOM 0 H ASP A 14 -3.174 -4.008 5.697 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.238 -2.655 4.195 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.289 -3.556 7.098 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.055 -2.500 6.439 1.00 0.00 H new ATOM 249 N SER A 15 -0.355 -5.658 5.209 1.00 0.00 N ATOM 250 CA SER A 15 0.620 -6.732 5.025 1.00 0.00 C ATOM 251 C SER A 15 0.720 -7.148 3.554 1.00 0.00 C ATOM 252 O SER A 15 1.674 -7.810 3.151 1.00 0.00 O ATOM 253 CB SER A 15 0.235 -7.935 5.892 1.00 0.00 C ATOM 254 OG SER A 15 1.187 -8.976 5.789 1.00 0.00 O ATOM 0 H SER A 15 -1.163 -5.920 5.773 1.00 0.00 H new ATOM 0 HA SER A 15 1.598 -6.362 5.333 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.148 -7.622 6.932 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.744 -8.305 5.588 1.00 0.00 H new ATOM 0 HG SER A 15 1.678 -8.888 4.945 1.00 0.00 H new ATOM 260 N ASP A 16 -0.269 -6.749 2.763 1.00 0.00 N ATOM 261 CA ASP A 16 -0.304 -7.060 1.334 1.00 0.00 C ATOM 262 C ASP A 16 0.565 -6.056 0.579 1.00 0.00 C ATOM 263 O ASP A 16 0.950 -6.264 -0.575 1.00 0.00 O ATOM 264 CB ASP A 16 -1.754 -6.992 0.845 1.00 0.00 C ATOM 265 CG ASP A 16 -1.958 -7.462 -0.581 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.088 -8.162 -1.142 1.00 0.00 O ATOM 267 OD2 ASP A 16 -3.027 -7.163 -1.140 1.00 0.00 O ATOM 0 H ASP A 16 -1.067 -6.203 3.089 1.00 0.00 H new ATOM 0 HA ASP A 16 0.084 -8.063 1.155 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.376 -7.596 1.506 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.105 -5.963 0.929 1.00 0.00 H new ATOM 272 N CYS A 17 0.862 -4.958 1.250 1.00 0.00 N ATOM 273 CA CYS A 17 1.673 -3.897 0.688 1.00 0.00 C ATOM 274 C CYS A 17 3.155 -4.129 0.979 1.00 0.00 C ATOM 275 O CYS A 17 3.522 -4.581 2.060 1.00 0.00 O ATOM 276 CB CYS A 17 1.201 -2.556 1.247 1.00 0.00 C ATOM 277 SG CYS A 17 -0.493 -2.122 0.741 1.00 0.00 S ATOM 0 H CYS A 17 0.546 -4.778 2.203 1.00 0.00 H new ATOM 0 HA CYS A 17 1.557 -3.890 -0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.251 -2.586 2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.883 -1.772 0.918 1.00 0.00 H new ATOM 282 N PRO A 18 4.026 -3.840 -0.002 1.00 0.00 N ATOM 283 CA PRO A 18 5.476 -4.033 0.135 1.00 0.00 C ATOM 284 C PRO A 18 6.130 -3.046 1.100 1.00 0.00 C ATOM 285 O PRO A 18 5.717 -1.890 1.205 1.00 0.00 O ATOM 286 CB PRO A 18 5.999 -3.814 -1.287 1.00 0.00 C ATOM 287 CG PRO A 18 4.986 -2.934 -1.934 1.00 0.00 C ATOM 288 CD PRO A 18 3.662 -3.314 -1.331 1.00 0.00 C ATOM 0 HA PRO A 18 5.707 -5.014 0.551 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.983 -3.345 -1.279 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.101 -4.759 -1.821 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.210 -1.883 -1.753 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.978 -3.077 -3.015 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.995 -2.455 -1.254 1.00 0.00 H new ATOM 0 HD3 PRO A 18 3.148 -4.064 -1.932 1.00 0.00 H new ATOM 296 N GLY A 19 7.159 -3.513 1.800 1.00 0.00 N ATOM 297 CA GLY A 19 7.867 -2.669 2.743 1.00 0.00 C ATOM 298 C GLY A 19 6.963 -2.147 3.836 1.00 0.00 C ATOM 299 O GLY A 19 6.239 -2.915 4.466 1.00 0.00 O ATOM 0 H GLY A 19 7.516 -4.466 1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.685 -3.234 3.190 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.313 -1.829 2.211 1.00 0.00 H new ATOM 303 N GLU A 20 6.993 -0.841 4.052 1.00 0.00 N ATOM 304 CA GLU A 20 6.156 -0.225 5.065 1.00 0.00 C ATOM 305 C GLU A 20 4.948 0.453 4.430 1.00 0.00 C ATOM 306 O GLU A 20 4.355 1.358 5.020 1.00 0.00 O ATOM 307 CB GLU A 20 6.953 0.793 5.880 1.00 0.00 C ATOM 308 CG GLU A 20 8.052 0.181 6.730 1.00 0.00 C ATOM 309 CD GLU A 20 8.696 1.198 7.650 1.00 0.00 C ATOM 310 OE1 GLU A 20 8.399 2.407 7.509 1.00 0.00 O ATOM 311 OE2 GLU A 20 9.477 0.793 8.536 1.00 0.00 O ATOM 0 H GLU A 20 7.587 -0.190 3.539 1.00 0.00 H new ATOM 0 HA GLU A 20 5.806 -1.013 5.732 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.397 1.520 5.200 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.268 1.340 6.529 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.638 -0.634 7.324 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.813 -0.252 6.081 1.00 0.00 H new ATOM 318 N CYS A 21 4.578 0.006 3.233 1.00 0.00 N ATOM 319 CA CYS A 21 3.426 0.570 2.544 1.00 0.00 C ATOM 320 C CYS A 21 2.146 0.195 3.280 1.00 0.00 C ATOM 321 O CYS A 21 2.009 -0.924 3.773 1.00 0.00 O ATOM 322 CB CYS A 21 3.364 0.084 1.096 1.00 0.00 C ATOM 323 SG CYS A 21 4.665 0.761 0.015 1.00 0.00 S ATOM 0 H CYS A 21 5.056 -0.739 2.725 1.00 0.00 H new ATOM 0 HA CYS A 21 3.528 1.655 2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.432 -1.004 1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.391 0.345 0.680 1.00 0.00 H new ATOM 328 N ILE A 22 1.220 1.131 3.356 1.00 0.00 N ATOM 329 CA ILE A 22 -0.042 0.902 4.038 1.00 0.00 C ATOM 330 C ILE A 22 -1.204 0.995 3.060 1.00 0.00 C ATOM 331 O ILE A 22 -1.104 1.650 2.016 1.00 0.00 O ATOM 332 CB ILE A 22 -0.257 1.903 5.195 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.185 3.345 4.683 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.774 1.670 6.295 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.476 4.388 5.742 1.00 0.00 C ATOM 0 H ILE A 22 1.318 2.062 2.952 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.003 -0.103 4.459 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.251 1.741 5.612 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.809 3.525 4.273 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.894 3.465 3.864 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.611 2.382 7.104 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.673 0.655 6.679 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.776 1.806 5.889 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.405 5.383 5.302 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.481 4.236 6.136 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.249 4.297 6.551 1.00 0.00 H new ATOM 347 N CYS A 23 -2.301 0.340 3.393 1.00 0.00 N ATOM 348 CA CYS A 23 -3.478 0.351 2.544 1.00 0.00 C ATOM 349 C CYS A 23 -4.223 1.672 2.712 1.00 0.00 C ATOM 350 O CYS A 23 -4.900 1.890 3.716 1.00 0.00 O ATOM 351 CB CYS A 23 -4.386 -0.833 2.892 1.00 0.00 C ATOM 352 SG CYS A 23 -5.717 -1.129 1.688 1.00 0.00 S ATOM 0 H CYS A 23 -2.401 -0.208 4.248 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.173 0.255 1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.776 -1.733 2.972 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.830 -0.661 3.873 1.00 0.00 H new ATOM 357 N LYS A 24 -4.083 2.571 1.740 1.00 0.00 N ATOM 358 CA LYS A 24 -4.746 3.863 1.835 1.00 0.00 C ATOM 359 C LYS A 24 -6.200 3.800 1.344 1.00 0.00 C ATOM 360 O LYS A 24 -6.648 2.789 0.808 1.00 0.00 O ATOM 361 CB LYS A 24 -3.944 4.965 1.129 1.00 0.00 C ATOM 362 CG LYS A 24 -3.713 4.742 -0.350 1.00 0.00 C ATOM 363 CD LYS A 24 -3.057 5.954 -1.010 1.00 0.00 C ATOM 364 CE LYS A 24 -1.574 6.072 -0.680 1.00 0.00 C ATOM 365 NZ LYS A 24 -1.326 6.436 0.744 1.00 0.00 N ATOM 0 H LYS A 24 -3.528 2.431 0.896 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.785 4.127 2.892 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.465 5.913 1.261 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.977 5.061 1.622 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.082 3.865 -0.491 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.664 4.532 -0.839 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.180 5.885 -2.091 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.570 6.860 -0.688 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.081 5.125 -0.899 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.121 6.824 -1.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.328 6.701 0.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.932 7.239 1.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.545 5.622 1.354 1.00 0.00 H new ATOM 379 N GLY A 25 -6.928 4.889 1.588 1.00 0.00 N ATOM 380 CA GLY A 25 -8.345 4.992 1.253 1.00 0.00 C ATOM 381 C GLY A 25 -8.730 4.622 -0.170 1.00 0.00 C ATOM 382 O GLY A 25 -9.822 4.102 -0.389 1.00 0.00 O ATOM 0 H GLY A 25 -6.548 5.728 2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.905 4.353 1.936 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.667 6.017 1.439 1.00 0.00 H new ATOM 386 N ASN A 26 -7.876 4.906 -1.141 1.00 0.00 N ATOM 387 CA ASN A 26 -8.213 4.596 -2.538 1.00 0.00 C ATOM 388 C ASN A 26 -8.016 3.110 -2.857 1.00 0.00 C ATOM 389 O ASN A 26 -8.117 2.698 -4.014 1.00 0.00 O ATOM 390 CB ASN A 26 -7.402 5.461 -3.516 1.00 0.00 C ATOM 391 CG ASN A 26 -6.009 4.927 -3.770 1.00 0.00 C ATOM 392 OD1 ASN A 26 -5.218 4.771 -2.850 1.00 0.00 O ATOM 393 ND2 ASN A 26 -5.699 4.646 -5.025 1.00 0.00 N ATOM 0 H ASN A 26 -6.963 5.340 -1.003 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.270 4.830 -2.664 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.937 5.526 -4.463 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.329 6.474 -3.121 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.772 4.286 -5.253 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.387 4.790 -5.765 1.00 0.00 H new ATOM 400 N GLY A 27 -7.757 2.315 -1.827 1.00 0.00 N ATOM 401 CA GLY A 27 -7.569 0.888 -2.008 1.00 0.00 C ATOM 402 C GLY A 27 -6.256 0.545 -2.678 1.00 0.00 C ATOM 403 O GLY A 27 -6.128 -0.506 -3.307 1.00 0.00 O ATOM 0 H GLY A 27 -7.673 2.636 -0.862 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.615 0.395 -1.037 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.390 0.492 -2.606 1.00 0.00 H new ATOM 407 N TYR A 28 -5.269 1.416 -2.521 1.00 0.00 N ATOM 408 CA TYR A 28 -3.952 1.187 -3.092 1.00 0.00 C ATOM 409 C TYR A 28 -2.887 1.281 -2.017 1.00 0.00 C ATOM 410 O TYR A 28 -3.082 1.907 -0.975 1.00 0.00 O ATOM 411 CB TYR A 28 -3.625 2.171 -4.221 1.00 0.00 C ATOM 412 CG TYR A 28 -4.125 1.749 -5.590 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.424 1.292 -5.771 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.291 1.804 -6.703 1.00 0.00 C ATOM 415 CE1 TYR A 28 -5.878 0.906 -7.013 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.744 1.415 -7.950 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.037 0.969 -8.098 1.00 0.00 C ATOM 418 OH TYR A 28 -5.491 0.578 -9.337 1.00 0.00 O ATOM 0 H TYR A 28 -5.357 2.289 -2.001 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.963 0.184 -3.518 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.055 3.142 -3.975 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.544 2.304 -4.268 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.090 1.238 -4.923 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.276 2.155 -6.591 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.892 0.555 -7.134 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.085 1.461 -8.805 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.774 0.685 -9.997 1.00 0.00 H new ATOM 428 N CYS A 29 -1.773 0.650 -2.288 1.00 0.00 N ATOM 429 CA CYS A 29 -0.649 0.637 -1.369 1.00 0.00 C ATOM 430 C CYS A 29 0.121 1.947 -1.429 1.00 0.00 C ATOM 431 O CYS A 29 0.638 2.320 -2.480 1.00 0.00 O ATOM 432 CB CYS A 29 0.280 -0.525 -1.710 1.00 0.00 C ATOM 433 SG CYS A 29 -0.402 -2.161 -1.288 1.00 0.00 S ATOM 0 H CYS A 29 -1.613 0.129 -3.150 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.034 0.514 -0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.503 -0.499 -2.777 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.225 -0.389 -1.184 1.00 0.00 H new ATOM 438 N GLY A 30 0.200 2.636 -0.303 1.00 0.00 N ATOM 439 CA GLY A 30 0.921 3.885 -0.257 1.00 0.00 C ATOM 440 C GLY A 30 1.137 4.352 1.161 1.00 0.00 C ATOM 441 O GLY A 30 1.427 3.504 2.024 1.00 0.00 O ATOM 442 OXT GLY A 30 0.985 5.567 1.416 1.00 0.00 O ATOM 0 H GLY A 30 -0.223 2.351 0.580 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.885 3.767 -0.752 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.369 4.645 -0.810 1.00 0.00 H new TER 446 GLY A 30