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= -0.183 (180deg=-0.183) USER MOD Single : A 9 LYS NZ :NH3+ 151:sc= 2.15 (180deg=0.293) USER MOD Single : A 10 LYS NZ :NH3+ -165:sc= 0.87 (180deg=0.618) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0116 USER MOD Single : A 24 LYS NZ :NH3+ 169:sc= 0.695 (180deg=0.4) USER MOD Single : A 26 ASN : amide:sc= -3.72! C(o=-3.7!,f=-2.2!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.061 5.544 7.880 1.00 0.00 N HETATM 2 CA PCA A 1 2.903 6.720 8.062 1.00 0.00 C HETATM 3 CB PCA A 1 2.597 7.136 9.512 1.00 0.00 C HETATM 4 CG PCA A 1 1.720 6.039 10.104 1.00 0.00 C HETATM 5 CD PCA A 1 1.586 5.026 8.993 1.00 0.00 C HETATM 6 OE PCA A 1 1.220 3.853 9.212 1.00 0.00 O HETATM 7 C PCA A 1 4.371 6.362 7.898 1.00 0.00 C HETATM 8 O PCA A 1 5.255 7.202 8.053 1.00 0.00 O HETATM 0 H2 PCA A 1 1.062 5.811 7.996 1.00 0.00 H new HETATM 0 HA PCA A 1 2.709 7.510 7.336 1.00 0.00 H new HETATM 0 HB2 PCA A 1 3.517 7.248 10.085 1.00 0.00 H new HETATM 0 HB3 PCA A 1 2.085 8.098 9.539 1.00 0.00 H new HETATM 0 HG2 PCA A 1 2.178 5.599 10.990 1.00 0.00 H new HETATM 0 HG3 PCA A 1 0.748 6.428 10.407 1.00 0.00 H new ATOM 15 N ARG A 2 4.610 5.095 7.592 1.00 0.00 N ATOM 16 CA ARG A 2 5.957 4.578 7.406 1.00 0.00 C ATOM 17 C ARG A 2 6.457 4.870 5.994 1.00 0.00 C ATOM 18 O ARG A 2 5.761 5.504 5.201 1.00 0.00 O ATOM 19 CB ARG A 2 5.969 3.077 7.680 1.00 0.00 C ATOM 20 CG ARG A 2 5.429 2.702 9.052 1.00 0.00 C ATOM 21 CD ARG A 2 5.425 1.193 9.267 1.00 0.00 C ATOM 22 NE ARG A 2 4.618 0.477 8.267 1.00 0.00 N ATOM 23 CZ ARG A 2 3.287 0.566 8.151 1.00 0.00 C ATOM 24 NH1 ARG A 2 2.587 1.333 8.983 1.00 0.00 N ATOM 25 NH2 ARG A 2 2.656 -0.117 7.199 1.00 0.00 N ATOM 0 H ARG A 2 3.876 4.398 7.466 1.00 0.00 H new ATOM 0 HA ARG A 2 6.628 5.074 8.108 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.378 2.572 6.916 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.990 2.708 7.588 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.035 3.177 9.823 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.415 3.087 9.161 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.450 0.823 9.233 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.040 0.973 10.263 1.00 0.00 H new ATOM 0 HE ARG A 2 5.109 -0.133 7.613 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.064 1.858 9.716 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.573 1.396 8.888 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.186 -0.708 6.558 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.642 -0.050 7.110 1.00 0.00 H new ATOM 39 N ALA A 3 7.658 4.402 5.685 1.00 0.00 N ATOM 40 CA ALA A 3 8.240 4.615 4.366 1.00 0.00 C ATOM 41 C ALA A 3 7.530 3.772 3.314 1.00 0.00 C ATOM 42 O ALA A 3 7.237 2.601 3.536 1.00 0.00 O ATOM 43 CB ALA A 3 9.727 4.303 4.378 1.00 0.00 C ATOM 0 H ALA A 3 8.248 3.873 6.328 1.00 0.00 H new ATOM 0 HA ALA A 3 8.108 5.666 4.108 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.142 4.469 3.384 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.230 4.954 5.094 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.878 3.262 4.665 1.00 0.00 H new ATOM 49 N CYS A 4 7.253 4.368 2.170 1.00 0.00 N ATOM 50 CA CYS A 4 6.570 3.654 1.104 1.00 0.00 C ATOM 51 C CYS A 4 7.004 4.150 -0.269 1.00 0.00 C ATOM 52 O CYS A 4 6.902 5.341 -0.576 1.00 0.00 O ATOM 53 CB CYS A 4 5.051 3.803 1.255 1.00 0.00 C ATOM 54 SG CYS A 4 4.089 3.097 -0.124 1.00 0.00 S ATOM 0 H CYS A 4 7.487 5.337 1.954 1.00 0.00 H new ATOM 0 HA CYS A 4 6.841 2.601 1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.741 3.323 2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.809 4.862 1.348 1.00 0.00 H new ATOM 59 N PRO A 5 7.485 3.231 -1.121 1.00 0.00 N ATOM 60 CA PRO A 5 7.913 3.555 -2.478 1.00 0.00 C ATOM 61 C PRO A 5 6.712 3.870 -3.365 1.00 0.00 C ATOM 62 O PRO A 5 5.646 3.277 -3.206 1.00 0.00 O ATOM 63 CB PRO A 5 8.615 2.279 -2.947 1.00 0.00 C ATOM 64 CG PRO A 5 7.981 1.188 -2.157 1.00 0.00 C ATOM 65 CD PRO A 5 7.625 1.792 -0.825 1.00 0.00 C ATOM 0 HA PRO A 5 8.556 4.434 -2.522 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.480 2.123 -4.017 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.689 2.328 -2.765 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.094 0.806 -2.662 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.664 0.348 -2.034 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.700 1.373 -0.429 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.401 1.609 -0.082 1.00 0.00 H new ATOM 73 N ARG A 6 6.878 4.807 -4.286 1.00 0.00 N ATOM 74 CA ARG A 6 5.788 5.185 -5.174 1.00 0.00 C ATOM 75 C ARG A 6 5.435 4.033 -6.113 1.00 0.00 C ATOM 76 O ARG A 6 6.136 3.779 -7.090 1.00 0.00 O ATOM 77 CB ARG A 6 6.162 6.434 -5.975 1.00 0.00 C ATOM 78 CG ARG A 6 4.987 7.064 -6.710 1.00 0.00 C ATOM 79 CD ARG A 6 3.856 7.422 -5.753 1.00 0.00 C ATOM 80 NE ARG A 6 4.296 8.311 -4.671 1.00 0.00 N ATOM 81 CZ ARG A 6 4.610 9.602 -4.831 1.00 0.00 C ATOM 82 NH1 ARG A 6 4.480 10.184 -6.020 1.00 0.00 N ATOM 83 NH2 ARG A 6 5.038 10.313 -3.792 1.00 0.00 N ATOM 0 H ARG A 6 7.749 5.316 -4.438 1.00 0.00 H new ATOM 0 HA ARG A 6 4.912 5.412 -4.567 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.595 7.172 -5.300 1.00 0.00 H new ATOM 0 HB3 ARG A 6 6.934 6.173 -6.699 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.321 7.961 -7.231 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.618 6.373 -7.468 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.052 7.903 -6.310 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.445 6.508 -5.324 1.00 0.00 H new ATOM 0 HE ARG A 6 4.367 7.918 -3.733 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.139 9.646 -6.817 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.721 11.168 -6.135 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.126 9.874 -2.875 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.278 11.297 -3.912 1.00 0.00 H new ATOM 97 N ILE A 7 4.349 3.343 -5.800 1.00 0.00 N ATOM 98 CA ILE A 7 3.894 2.215 -6.594 1.00 0.00 C ATOM 99 C ILE A 7 2.380 2.092 -6.496 1.00 0.00 C ATOM 100 O ILE A 7 1.778 2.532 -5.516 1.00 0.00 O ATOM 101 CB ILE A 7 4.551 0.892 -6.126 1.00 0.00 C ATOM 102 CG1 ILE A 7 4.358 -0.208 -7.173 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.975 0.452 -4.781 1.00 0.00 C ATOM 104 CD1 ILE A 7 5.035 -1.516 -6.819 1.00 0.00 C ATOM 0 H ILE A 7 3.761 3.549 -4.992 1.00 0.00 H new ATOM 0 HA ILE A 7 4.186 2.394 -7.629 1.00 0.00 H new ATOM 0 HB ILE A 7 5.620 1.068 -6.004 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.291 -0.387 -7.306 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.744 0.143 -8.130 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.449 -0.479 -4.469 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.164 1.223 -4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.900 0.297 -4.879 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.853 -2.245 -7.608 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.108 -1.354 -6.715 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.632 -1.891 -5.878 1.00 0.00 H new ATOM 116 N LEU A 8 1.765 1.498 -7.502 1.00 0.00 N ATOM 117 CA LEU A 8 0.326 1.318 -7.496 1.00 0.00 C ATOM 118 C LEU A 8 -0.023 -0.158 -7.416 1.00 0.00 C ATOM 119 O LEU A 8 0.214 -0.918 -8.351 1.00 0.00 O ATOM 120 CB LEU A 8 -0.324 1.947 -8.733 1.00 0.00 C ATOM 121 CG LEU A 8 -0.622 3.443 -8.622 1.00 0.00 C ATOM 122 CD1 LEU A 8 0.652 4.264 -8.742 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.639 3.857 -9.672 1.00 0.00 C ATOM 0 H LEU A 8 2.237 1.134 -8.330 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.067 1.826 -6.615 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.331 1.786 -9.589 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.256 1.422 -8.941 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.047 3.637 -7.637 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.411 5.324 -8.660 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.341 3.985 -7.944 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.119 4.072 -9.708 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.842 4.924 -9.581 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.243 3.646 -10.665 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.563 3.298 -9.524 1.00 0.00 H new ATOM 135 N LYS A 9 -0.580 -0.553 -6.286 1.00 0.00 N ATOM 136 CA LYS A 9 -0.968 -1.934 -6.058 1.00 0.00 C ATOM 137 C LYS A 9 -2.237 -1.957 -5.215 1.00 0.00 C ATOM 138 O LYS A 9 -2.277 -1.345 -4.149 1.00 0.00 O ATOM 139 CB LYS A 9 0.185 -2.680 -5.353 1.00 0.00 C ATOM 140 CG LYS A 9 0.006 -4.191 -5.220 1.00 0.00 C ATOM 141 CD LYS A 9 -0.892 -4.561 -4.049 1.00 0.00 C ATOM 142 CE LYS A 9 -1.077 -6.065 -3.932 1.00 0.00 C ATOM 143 NZ LYS A 9 0.030 -6.718 -3.183 1.00 0.00 N ATOM 0 H LYS A 9 -0.776 0.071 -5.503 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.169 -2.436 -7.004 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.108 -2.488 -5.901 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.312 -2.258 -4.356 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.420 -4.588 -6.142 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.981 -4.661 -5.091 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.462 -4.175 -3.125 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.864 -4.084 -4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.023 -6.274 -3.432 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.142 -6.499 -4.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.328 -7.572 -2.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.789 -6.981 -3.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.404 -6.058 -2.471 1.00 0.00 H new ATOM 157 N LYS A 10 -3.272 -2.648 -5.693 1.00 0.00 N ATOM 158 CA LYS A 10 -4.528 -2.728 -4.954 1.00 0.00 C ATOM 159 C LYS A 10 -4.319 -3.540 -3.688 1.00 0.00 C ATOM 160 O LYS A 10 -4.049 -4.740 -3.746 1.00 0.00 O ATOM 161 CB LYS A 10 -5.637 -3.353 -5.801 1.00 0.00 C ATOM 162 CG LYS A 10 -6.828 -2.428 -6.007 1.00 0.00 C ATOM 163 CD LYS A 10 -8.146 -3.140 -5.741 1.00 0.00 C ATOM 164 CE LYS A 10 -8.768 -2.700 -4.419 1.00 0.00 C ATOM 165 NZ LYS A 10 -7.851 -2.910 -3.262 1.00 0.00 N ATOM 0 H LYS A 10 -3.265 -3.154 -6.578 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.839 -1.716 -4.696 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.230 -3.632 -6.773 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.977 -4.271 -5.322 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.739 -1.567 -5.344 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.820 -2.046 -7.028 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.841 -2.936 -6.556 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.981 -4.217 -5.725 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.036 -1.645 -4.480 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.692 -3.255 -4.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.390 -2.842 -2.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.415 -3.852 -3.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.107 -2.183 -3.272 1.00 0.00 H new ATOM 179 N CYS A 11 -4.414 -2.873 -2.555 1.00 0.00 N ATOM 180 CA CYS A 11 -4.193 -3.512 -1.269 1.00 0.00 C ATOM 181 C CYS A 11 -5.449 -4.157 -0.700 1.00 0.00 C ATOM 182 O CYS A 11 -6.573 -3.711 -0.948 1.00 0.00 O ATOM 183 CB CYS A 11 -3.654 -2.489 -0.273 1.00 0.00 C ATOM 184 SG CYS A 11 -4.759 -1.066 -0.001 1.00 0.00 S ATOM 0 H CYS A 11 -4.644 -1.881 -2.497 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.468 -4.309 -1.433 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.476 -2.985 0.681 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.690 -2.125 -0.628 1.00 0.00 H new ATOM 189 N ARG A 12 -5.230 -5.198 0.089 1.00 0.00 N ATOM 190 CA ARG A 12 -6.307 -5.918 0.756 1.00 0.00 C ATOM 191 C ARG A 12 -5.972 -5.990 2.244 1.00 0.00 C ATOM 192 O ARG A 12 -6.658 -6.647 3.032 1.00 0.00 O ATOM 193 CB ARG A 12 -6.471 -7.321 0.161 1.00 0.00 C ATOM 194 CG ARG A 12 -5.311 -8.259 0.453 1.00 0.00 C ATOM 195 CD ARG A 12 -5.094 -9.235 -0.690 1.00 0.00 C ATOM 196 NE ARG A 12 -4.541 -8.563 -1.865 1.00 0.00 N ATOM 197 CZ ARG A 12 -4.459 -9.109 -3.075 1.00 0.00 C ATOM 198 NH1 ARG A 12 -4.901 -10.345 -3.285 1.00 0.00 N ATOM 199 NH2 ARG A 12 -3.929 -8.411 -4.073 1.00 0.00 N ATOM 0 H ARG A 12 -4.300 -5.569 0.286 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.254 -5.397 0.613 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.388 -7.763 0.549 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.591 -7.234 -0.919 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.403 -7.679 0.617 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.508 -8.810 1.373 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.418 -10.028 -0.370 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.040 -9.709 -0.951 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.195 -7.611 -1.749 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.305 -10.879 -2.516 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.836 -10.759 -4.215 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.589 -7.464 -3.908 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.862 -8.822 -5.004 1.00 0.00 H new ATOM 213 N ARG A 13 -4.889 -5.285 2.586 1.00 0.00 N ATOM 214 CA ARG A 13 -4.346 -5.173 3.940 1.00 0.00 C ATOM 215 C ARG A 13 -2.939 -4.618 3.850 1.00 0.00 C ATOM 216 O ARG A 13 -2.301 -4.720 2.802 1.00 0.00 O ATOM 217 CB ARG A 13 -4.326 -6.509 4.694 1.00 0.00 C ATOM 218 CG ARG A 13 -3.675 -7.656 3.938 1.00 0.00 C ATOM 219 CD ARG A 13 -4.049 -8.992 4.555 1.00 0.00 C ATOM 220 NE ARG A 13 -5.503 -9.180 4.588 1.00 0.00 N ATOM 221 CZ ARG A 13 -6.109 -10.251 5.100 1.00 0.00 C ATOM 222 NH1 ARG A 13 -5.393 -11.240 5.626 1.00 0.00 N ATOM 223 NH2 ARG A 13 -7.437 -10.329 5.088 1.00 0.00 N ATOM 0 H ARG A 13 -4.348 -4.758 1.901 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.999 -4.508 4.505 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.800 -6.370 5.638 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.351 -6.788 4.938 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.987 -7.633 2.894 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.592 -7.536 3.949 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.590 -9.799 3.984 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.650 -9.051 5.568 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.088 -8.444 4.194 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.375 -11.181 5.639 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.862 -12.057 6.016 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.989 -9.570 4.688 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.903 -11.147 5.479 1.00 0.00 H new ATOM 237 N ASP A 14 -2.466 -4.022 4.930 1.00 0.00 N ATOM 238 CA ASP A 14 -1.126 -3.430 4.959 1.00 0.00 C ATOM 239 C ASP A 14 -0.056 -4.471 4.658 1.00 0.00 C ATOM 240 O ASP A 14 0.942 -4.174 4.012 1.00 0.00 O ATOM 241 CB ASP A 14 -0.854 -2.774 6.312 1.00 0.00 C ATOM 242 CG ASP A 14 -1.873 -1.706 6.633 1.00 0.00 C ATOM 243 OD1 ASP A 14 -1.953 -0.716 5.878 1.00 0.00 O ATOM 244 OD2 ASP A 14 -2.609 -1.874 7.624 1.00 0.00 O ATOM 0 H ASP A 14 -2.985 -3.931 5.803 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.087 -2.665 4.183 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.866 -3.534 7.093 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.144 -2.335 6.309 1.00 0.00 H new ATOM 249 N SER A 15 -0.280 -5.696 5.119 1.00 0.00 N ATOM 250 CA SER A 15 0.653 -6.794 4.894 1.00 0.00 C ATOM 251 C SER A 15 0.765 -7.129 3.403 1.00 0.00 C ATOM 252 O SER A 15 1.753 -7.703 2.953 1.00 0.00 O ATOM 253 CB SER A 15 0.183 -8.023 5.666 1.00 0.00 C ATOM 254 OG SER A 15 -0.297 -7.653 6.948 1.00 0.00 O ATOM 0 H SER A 15 -1.108 -5.955 5.656 1.00 0.00 H new ATOM 0 HA SER A 15 1.638 -6.488 5.246 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.605 -8.530 5.109 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.006 -8.731 5.770 1.00 0.00 H new ATOM 0 HG SER A 15 -0.596 -8.453 7.429 1.00 0.00 H new ATOM 260 N ASP A 16 -0.265 -6.759 2.649 1.00 0.00 N ATOM 261 CA ASP A 16 -0.310 -7.000 1.209 1.00 0.00 C ATOM 262 C ASP A 16 0.459 -5.903 0.473 1.00 0.00 C ATOM 263 O ASP A 16 0.765 -6.009 -0.718 1.00 0.00 O ATOM 264 CB ASP A 16 -1.778 -7.063 0.758 1.00 0.00 C ATOM 265 CG ASP A 16 -1.964 -7.198 -0.741 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.311 -8.061 -1.362 1.00 0.00 O ATOM 267 OD2 ASP A 16 -2.810 -6.464 -1.299 1.00 0.00 O ATOM 0 H ASP A 16 -1.090 -6.285 3.016 1.00 0.00 H new ATOM 0 HA ASP A 16 0.166 -7.951 0.971 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.261 -7.907 1.250 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.289 -6.162 1.096 1.00 0.00 H new ATOM 272 N CYS A 17 0.780 -4.852 1.204 1.00 0.00 N ATOM 273 CA CYS A 17 1.519 -3.730 0.660 1.00 0.00 C ATOM 274 C CYS A 17 3.023 -3.928 0.817 1.00 0.00 C ATOM 275 O CYS A 17 3.495 -4.389 1.854 1.00 0.00 O ATOM 276 CB CYS A 17 1.058 -2.441 1.334 1.00 0.00 C ATOM 277 SG CYS A 17 -0.580 -1.899 0.767 1.00 0.00 S ATOM 0 H CYS A 17 0.536 -4.753 2.189 1.00 0.00 H new ATOM 0 HA CYS A 17 1.317 -3.661 -0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.033 -2.589 2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.785 -1.653 1.137 1.00 0.00 H new ATOM 282 N PRO A 18 3.794 -3.592 -0.231 1.00 0.00 N ATOM 283 CA PRO A 18 5.252 -3.740 -0.225 1.00 0.00 C ATOM 284 C PRO A 18 5.939 -2.802 0.764 1.00 0.00 C ATOM 285 O PRO A 18 5.488 -1.675 0.989 1.00 0.00 O ATOM 286 CB PRO A 18 5.656 -3.394 -1.660 1.00 0.00 C ATOM 287 CG PRO A 18 4.547 -2.544 -2.176 1.00 0.00 C ATOM 288 CD PRO A 18 3.299 -3.045 -1.505 1.00 0.00 C ATOM 0 HA PRO A 18 5.550 -4.741 0.087 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.607 -2.861 -1.685 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.778 -4.293 -2.264 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.720 -1.493 -1.945 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.466 -2.623 -3.260 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.579 -2.243 -1.345 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.799 -3.807 -2.103 1.00 0.00 H new ATOM 296 N GLY A 19 7.032 -3.277 1.352 1.00 0.00 N ATOM 297 CA GLY A 19 7.769 -2.479 2.310 1.00 0.00 C ATOM 298 C GLY A 19 6.912 -2.083 3.488 1.00 0.00 C ATOM 299 O GLY A 19 6.296 -2.932 4.128 1.00 0.00 O ATOM 0 H GLY A 19 7.420 -4.204 1.180 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.634 -3.041 2.662 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.150 -1.583 1.820 1.00 0.00 H new ATOM 303 N GLU A 20 6.858 -0.791 3.768 1.00 0.00 N ATOM 304 CA GLU A 20 6.054 -0.294 4.867 1.00 0.00 C ATOM 305 C GLU A 20 4.836 0.460 4.348 1.00 0.00 C ATOM 306 O GLU A 20 4.260 1.280 5.064 1.00 0.00 O ATOM 307 CB GLU A 20 6.870 0.632 5.758 1.00 0.00 C ATOM 308 CG GLU A 20 8.070 -0.008 6.422 1.00 0.00 C ATOM 309 CD GLU A 20 8.696 0.922 7.441 1.00 0.00 C ATOM 310 OE1 GLU A 20 9.093 2.044 7.054 1.00 0.00 O ATOM 311 OE2 GLU A 20 8.755 0.545 8.627 1.00 0.00 O ATOM 0 H GLU A 20 7.361 -0.071 3.250 1.00 0.00 H new ATOM 0 HA GLU A 20 5.724 -1.155 5.448 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.213 1.477 5.160 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.217 1.034 6.533 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.767 -0.935 6.910 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.809 -0.273 5.666 1.00 0.00 H new ATOM 318 N CYS A 21 4.439 0.179 3.112 1.00 0.00 N ATOM 319 CA CYS A 21 3.280 0.839 2.523 1.00 0.00 C ATOM 320 C CYS A 21 2.013 0.463 3.279 1.00 0.00 C ATOM 321 O CYS A 21 1.894 -0.651 3.795 1.00 0.00 O ATOM 322 CB CYS A 21 3.141 0.469 1.045 1.00 0.00 C ATOM 323 SG CYS A 21 4.474 1.107 -0.015 1.00 0.00 S ATOM 0 H CYS A 21 4.899 -0.497 2.502 1.00 0.00 H new ATOM 0 HA CYS A 21 3.427 1.916 2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.110 -0.617 0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.187 0.846 0.676 1.00 0.00 H new ATOM 328 N ILE A 22 1.073 1.391 3.350 1.00 0.00 N ATOM 329 CA ILE A 22 -0.180 1.149 4.045 1.00 0.00 C ATOM 330 C ILE A 22 -1.338 1.098 3.065 1.00 0.00 C ATOM 331 O ILE A 22 -1.288 1.700 1.986 1.00 0.00 O ATOM 332 CB ILE A 22 -0.474 2.217 5.125 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.509 3.621 4.513 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.555 2.142 6.240 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.884 4.709 5.498 1.00 0.00 C ATOM 0 H ILE A 22 1.154 2.319 2.935 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.074 0.185 4.543 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.457 2.011 5.548 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.470 3.848 4.091 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.221 3.630 3.688 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.333 2.900 6.991 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.522 1.154 6.700 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.549 2.318 5.830 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.887 5.674 4.991 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.876 4.508 5.902 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.159 4.729 6.311 1.00 0.00 H new ATOM 347 N CYS A 23 -2.384 0.387 3.443 1.00 0.00 N ATOM 348 CA CYS A 23 -3.565 0.268 2.611 1.00 0.00 C ATOM 349 C CYS A 23 -4.405 1.530 2.768 1.00 0.00 C ATOM 350 O CYS A 23 -5.180 1.657 3.715 1.00 0.00 O ATOM 351 CB CYS A 23 -4.372 -0.971 3.006 1.00 0.00 C ATOM 352 SG CYS A 23 -5.634 -1.467 1.785 1.00 0.00 S ATOM 0 H CYS A 23 -2.439 -0.119 4.327 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.271 0.156 1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.685 -1.803 3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.862 -0.782 3.961 1.00 0.00 H new ATOM 357 N LYS A 24 -4.224 2.480 1.860 1.00 0.00 N ATOM 358 CA LYS A 24 -4.954 3.735 1.948 1.00 0.00 C ATOM 359 C LYS A 24 -6.378 3.593 1.414 1.00 0.00 C ATOM 360 O LYS A 24 -6.667 2.678 0.646 1.00 0.00 O ATOM 361 CB LYS A 24 -4.186 4.858 1.241 1.00 0.00 C ATOM 362 CG LYS A 24 -4.021 4.684 -0.260 1.00 0.00 C ATOM 363 CD LYS A 24 -2.687 5.247 -0.730 1.00 0.00 C ATOM 364 CE LYS A 24 -2.472 6.676 -0.249 1.00 0.00 C ATOM 365 NZ LYS A 24 -1.041 7.079 -0.322 1.00 0.00 N ATOM 0 H LYS A 24 -3.588 2.407 1.066 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.039 4.005 3.001 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.700 5.801 1.427 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.197 4.940 1.692 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.084 3.626 -0.516 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.836 5.187 -0.780 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.877 4.615 -0.364 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.645 5.220 -1.819 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.072 7.356 -0.854 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.823 6.769 0.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.961 8.104 -0.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.501 6.574 0.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.661 6.840 -1.260 1.00 0.00 H new ATOM 379 N GLY A 25 -7.260 4.497 1.858 1.00 0.00 N ATOM 380 CA GLY A 25 -8.673 4.485 1.462 1.00 0.00 C ATOM 381 C GLY A 25 -8.896 4.328 -0.033 1.00 0.00 C ATOM 382 O GLY A 25 -9.919 3.800 -0.459 1.00 0.00 O ATOM 0 H GLY A 25 -7.016 5.253 2.498 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.178 3.671 1.982 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.140 5.413 1.793 1.00 0.00 H new ATOM 386 N ASN A 26 -7.925 4.776 -0.819 1.00 0.00 N ATOM 387 CA ASN A 26 -7.978 4.679 -2.276 1.00 0.00 C ATOM 388 C ASN A 26 -8.019 3.208 -2.727 1.00 0.00 C ATOM 389 O ASN A 26 -8.334 2.895 -3.873 1.00 0.00 O ATOM 390 CB ASN A 26 -6.757 5.417 -2.859 1.00 0.00 C ATOM 391 CG ASN A 26 -6.436 5.055 -4.298 1.00 0.00 C ATOM 392 OD1 ASN A 26 -7.258 5.202 -5.196 1.00 0.00 O ATOM 393 ND2 ASN A 26 -5.207 4.612 -4.518 1.00 0.00 N ATOM 0 H ASN A 26 -7.076 5.218 -0.466 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.890 5.146 -2.647 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.933 6.491 -2.798 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.887 5.201 -2.240 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.911 4.378 -5.466 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.556 4.505 -3.740 1.00 0.00 H new ATOM 400 N GLY A 27 -7.709 2.306 -1.802 1.00 0.00 N ATOM 401 CA GLY A 27 -7.719 0.888 -2.100 1.00 0.00 C ATOM 402 C GLY A 27 -6.396 0.433 -2.659 1.00 0.00 C ATOM 403 O GLY A 27 -6.246 -0.713 -3.104 1.00 0.00 O ATOM 0 H GLY A 27 -7.449 2.536 -0.843 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.945 0.326 -1.194 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.512 0.671 -2.816 1.00 0.00 H new ATOM 407 N TYR A 28 -5.428 1.330 -2.624 1.00 0.00 N ATOM 408 CA TYR A 28 -4.097 1.041 -3.114 1.00 0.00 C ATOM 409 C TYR A 28 -3.078 1.223 -2.008 1.00 0.00 C ATOM 410 O TYR A 28 -3.370 1.783 -0.944 1.00 0.00 O ATOM 411 CB TYR A 28 -3.722 1.932 -4.303 1.00 0.00 C ATOM 412 CG TYR A 28 -4.301 1.496 -5.634 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.650 1.194 -5.773 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.490 1.388 -6.756 1.00 0.00 C ATOM 415 CE1 TYR A 28 -6.171 0.796 -6.988 1.00 0.00 C ATOM 416 CE2 TYR A 28 -4.005 0.994 -7.973 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.344 0.697 -8.085 1.00 0.00 C ATOM 418 OH TYR A 28 -5.861 0.300 -9.295 1.00 0.00 O ATOM 0 H TYR A 28 -5.543 2.275 -2.257 1.00 0.00 H new ATOM 0 HA TYR A 28 -4.095 0.004 -3.451 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.053 2.949 -4.095 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.636 1.962 -4.388 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.302 1.272 -4.916 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.438 1.617 -6.674 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.222 0.563 -7.078 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.359 0.919 -8.836 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.147 0.283 -9.966 1.00 0.00 H new ATOM 428 N CYS A 29 -1.888 0.749 -2.280 1.00 0.00 N ATOM 429 CA CYS A 29 -0.791 0.839 -1.340 1.00 0.00 C ATOM 430 C CYS A 29 -0.131 2.204 -1.408 1.00 0.00 C ATOM 431 O CYS A 29 0.241 2.670 -2.485 1.00 0.00 O ATOM 432 CB CYS A 29 0.225 -0.260 -1.635 1.00 0.00 C ATOM 433 SG CYS A 29 -0.388 -1.930 -1.254 1.00 0.00 S ATOM 0 H CYS A 29 -1.649 0.289 -3.159 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.181 0.706 -0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.503 -0.214 -2.688 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.130 -0.073 -1.058 1.00 0.00 H new ATOM 438 N GLY A 30 0.000 2.843 -0.260 1.00 0.00 N ATOM 439 CA GLY A 30 0.616 4.145 -0.206 1.00 0.00 C ATOM 440 C GLY A 30 0.730 4.641 1.210 1.00 0.00 C ATOM 441 O GLY A 30 1.249 3.889 2.058 1.00 0.00 O ATOM 442 OXT GLY A 30 0.275 5.776 1.476 1.00 0.00 O ATOM 0 H GLY A 30 -0.312 2.479 0.640 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.607 4.099 -0.658 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.030 4.851 -0.794 1.00 0.00 H new TER 446 GLY A 30