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= -0.0101 (180deg=-0.0101) USER MOD Single : A 9 LYS NZ :NH3+ -172:sc= 1.94 (180deg=1.25) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.00341 USER MOD Single : A 24 LYS NZ :NH3+ 164:sc= 1.13 (180deg=0.981) USER MOD Single : A 26 ASN : amide:sc= -3.81! C(o=-3.8!,f=-2.2!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 4.581 10.100 7.714 1.00 0.00 N HETATM 2 CA PCA A 1 5.824 9.724 8.371 1.00 0.00 C HETATM 3 CB PCA A 1 5.461 9.740 9.865 1.00 0.00 C HETATM 4 CG PCA A 1 3.986 10.105 9.952 1.00 0.00 C HETATM 5 CD PCA A 1 3.549 10.274 8.517 1.00 0.00 C HETATM 6 OE PCA A 1 2.364 10.504 8.214 1.00 0.00 O HETATM 7 C PCA A 1 6.281 8.338 7.934 1.00 0.00 C HETATM 8 O PCA A 1 7.476 8.074 7.814 1.00 0.00 O HETATM 0 H2 PCA A 1 4.294 11.048 8.031 1.00 0.00 H new HETATM 0 HA PCA A 1 6.649 10.393 8.127 1.00 0.00 H new HETATM 0 HB2 PCA A 1 5.646 8.766 10.319 1.00 0.00 H new HETATM 0 HB3 PCA A 1 6.072 10.464 10.404 1.00 0.00 H new HETATM 0 HG2 PCA A 1 3.413 9.323 10.451 1.00 0.00 H new HETATM 0 HG3 PCA A 1 3.838 11.022 10.522 1.00 0.00 H new ATOM 15 N ARG A 2 5.316 7.459 7.700 1.00 0.00 N ATOM 16 CA ARG A 2 5.592 6.101 7.279 1.00 0.00 C ATOM 17 C ARG A 2 6.244 6.070 5.898 1.00 0.00 C ATOM 18 O ARG A 2 5.713 6.632 4.940 1.00 0.00 O ATOM 19 CB ARG A 2 4.283 5.316 7.262 1.00 0.00 C ATOM 20 CG ARG A 2 4.315 4.065 8.112 1.00 0.00 C ATOM 21 CD ARG A 2 5.187 3.000 7.478 1.00 0.00 C ATOM 22 NE ARG A 2 5.325 1.802 8.309 1.00 0.00 N ATOM 23 CZ ARG A 2 4.352 0.920 8.550 1.00 0.00 C ATOM 24 NH1 ARG A 2 3.138 1.097 8.042 1.00 0.00 N ATOM 25 NH2 ARG A 2 4.616 -0.165 9.267 1.00 0.00 N ATOM 0 H ARG A 2 4.323 7.671 7.798 1.00 0.00 H new ATOM 0 HA ARG A 2 6.291 5.647 7.982 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.477 5.962 7.611 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.048 5.041 6.234 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.693 4.306 9.106 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.303 3.682 8.240 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.764 2.719 6.513 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.175 3.416 7.284 1.00 0.00 H new ATOM 0 HE ARG A 2 6.235 1.628 8.737 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.942 1.913 7.462 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.402 0.417 8.232 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.557 -0.320 9.630 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.878 -0.844 9.456 1.00 0.00 H new ATOM 39 N ALA A 3 7.390 5.407 5.802 1.00 0.00 N ATOM 40 CA ALA A 3 8.105 5.294 4.540 1.00 0.00 C ATOM 41 C ALA A 3 7.425 4.273 3.640 1.00 0.00 C ATOM 42 O ALA A 3 7.005 3.214 4.102 1.00 0.00 O ATOM 43 CB ALA A 3 9.558 4.911 4.775 1.00 0.00 C ATOM 0 H ALA A 3 7.844 4.939 6.586 1.00 0.00 H new ATOM 0 HA ALA A 3 8.086 6.265 4.045 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.073 4.832 3.818 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.041 5.674 5.385 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.603 3.952 5.291 1.00 0.00 H new ATOM 49 N CYS A 4 7.307 4.597 2.362 1.00 0.00 N ATOM 50 CA CYS A 4 6.661 3.706 1.410 1.00 0.00 C ATOM 51 C CYS A 4 6.905 4.144 -0.031 1.00 0.00 C ATOM 52 O CYS A 4 6.618 5.286 -0.401 1.00 0.00 O ATOM 53 CB CYS A 4 5.149 3.661 1.682 1.00 0.00 C ATOM 54 SG CYS A 4 4.144 3.091 0.268 1.00 0.00 S ATOM 0 H CYS A 4 7.650 5.470 1.960 1.00 0.00 H new ATOM 0 HA CYS A 4 7.094 2.714 1.539 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.965 3.003 2.532 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.815 4.657 1.972 1.00 0.00 H new ATOM 59 N PRO A 5 7.417 3.226 -0.872 1.00 0.00 N ATOM 60 CA PRO A 5 7.663 3.501 -2.289 1.00 0.00 C ATOM 61 C PRO A 5 6.341 3.673 -3.028 1.00 0.00 C ATOM 62 O PRO A 5 5.386 2.937 -2.782 1.00 0.00 O ATOM 63 CB PRO A 5 8.400 2.254 -2.778 1.00 0.00 C ATOM 64 CG PRO A 5 7.980 1.173 -1.844 1.00 0.00 C ATOM 65 CD PRO A 5 7.763 1.838 -0.512 1.00 0.00 C ATOM 0 HA PRO A 5 8.231 4.416 -2.456 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.132 2.014 -3.807 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.480 2.399 -2.756 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.067 0.689 -2.192 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.744 0.399 -1.774 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.962 1.358 0.051 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.658 1.796 0.108 1.00 0.00 H new ATOM 73 N ARG A 6 6.262 4.655 -3.906 1.00 0.00 N ATOM 74 CA ARG A 6 5.026 4.897 -4.623 1.00 0.00 C ATOM 75 C ARG A 6 4.817 3.875 -5.732 1.00 0.00 C ATOM 76 O ARG A 6 5.620 3.765 -6.658 1.00 0.00 O ATOM 77 CB ARG A 6 4.986 6.321 -5.176 1.00 0.00 C ATOM 78 CG ARG A 6 3.575 6.807 -5.481 1.00 0.00 C ATOM 79 CD ARG A 6 2.613 6.488 -4.339 1.00 0.00 C ATOM 80 NE ARG A 6 3.117 6.938 -3.037 1.00 0.00 N ATOM 81 CZ ARG A 6 3.268 6.136 -1.976 1.00 0.00 C ATOM 82 NH1 ARG A 6 2.937 4.851 -2.058 1.00 0.00 N ATOM 83 NH2 ARG A 6 3.746 6.618 -0.835 1.00 0.00 N ATOM 0 H ARG A 6 7.027 5.289 -4.137 1.00 0.00 H new ATOM 0 HA ARG A 6 4.205 4.786 -3.914 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.448 6.996 -4.456 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.584 6.367 -6.086 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.590 7.883 -5.656 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.219 6.340 -6.399 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.651 6.961 -4.536 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.438 5.413 -4.305 1.00 0.00 H new ATOM 0 HE ARG A 6 3.368 7.921 -2.934 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.567 4.474 -2.931 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.053 4.242 -1.248 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.000 7.603 -0.764 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.859 6.003 -0.029 1.00 0.00 H new ATOM 97 N ILE A 7 3.723 3.141 -5.620 1.00 0.00 N ATOM 98 CA ILE A 7 3.359 2.124 -6.588 1.00 0.00 C ATOM 99 C ILE A 7 1.840 2.010 -6.640 1.00 0.00 C ATOM 100 O ILE A 7 1.153 2.303 -5.659 1.00 0.00 O ATOM 101 CB ILE A 7 3.982 0.750 -6.239 1.00 0.00 C ATOM 102 CG1 ILE A 7 3.835 -0.225 -7.415 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.331 0.172 -4.991 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.504 -1.565 -7.185 1.00 0.00 C ATOM 0 H ILE A 7 3.060 3.235 -4.851 1.00 0.00 H new ATOM 0 HA ILE A 7 3.748 2.420 -7.562 1.00 0.00 H new ATOM 0 HB ILE A 7 5.044 0.897 -6.042 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.775 -0.387 -7.610 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.257 0.233 -8.310 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.781 -0.794 -4.760 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.483 0.853 -4.153 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.263 0.043 -5.165 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.357 -2.200 -8.059 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.571 -1.415 -7.020 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.066 -2.045 -6.310 1.00 0.00 H new ATOM 116 N LEU A 8 1.320 1.610 -7.780 1.00 0.00 N ATOM 117 CA LEU A 8 -0.117 1.476 -7.958 1.00 0.00 C ATOM 118 C LEU A 8 -0.555 0.026 -7.841 1.00 0.00 C ATOM 119 O LEU A 8 -0.905 -0.614 -8.830 1.00 0.00 O ATOM 120 CB LEU A 8 -0.546 2.067 -9.300 1.00 0.00 C ATOM 121 CG LEU A 8 -0.600 3.593 -9.328 1.00 0.00 C ATOM 122 CD1 LEU A 8 -0.362 4.114 -10.735 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.937 4.090 -8.800 1.00 0.00 C ATOM 0 H LEU A 8 1.871 1.370 -8.604 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.609 2.034 -7.161 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.145 1.726 -10.071 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.530 1.676 -9.558 1.00 0.00 H new ATOM 0 HG LEU A 8 0.192 3.973 -8.682 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.405 5.203 -10.732 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.619 3.790 -11.082 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.130 3.723 -11.403 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.957 5.179 -8.828 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.742 3.697 -9.420 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.071 3.751 -7.773 1.00 0.00 H new ATOM 135 N LYS A 9 -0.541 -0.486 -6.621 1.00 0.00 N ATOM 136 CA LYS A 9 -0.950 -1.854 -6.375 1.00 0.00 C ATOM 137 C LYS A 9 -2.152 -1.871 -5.445 1.00 0.00 C ATOM 138 O LYS A 9 -2.120 -1.260 -4.372 1.00 0.00 O ATOM 139 CB LYS A 9 0.229 -2.654 -5.799 1.00 0.00 C ATOM 140 CG LYS A 9 -0.122 -4.039 -5.262 1.00 0.00 C ATOM 141 CD LYS A 9 -0.390 -3.989 -3.767 1.00 0.00 C ATOM 142 CE LYS A 9 -0.311 -5.359 -3.117 1.00 0.00 C ATOM 143 NZ LYS A 9 -1.507 -6.198 -3.385 1.00 0.00 N ATOM 0 H LYS A 9 -0.251 0.027 -5.788 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.246 -2.327 -7.311 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.985 -2.765 -6.576 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.681 -2.074 -4.994 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.001 -4.422 -5.780 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.695 -4.730 -5.466 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.332 -3.323 -3.294 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.378 -3.564 -3.592 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.577 -5.876 -3.479 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.193 -5.238 -2.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.460 -7.063 -2.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.366 -5.666 -3.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.533 -6.453 -4.393 1.00 0.00 H new ATOM 157 N LYS A 10 -3.208 -2.566 -5.865 1.00 0.00 N ATOM 158 CA LYS A 10 -4.421 -2.672 -5.065 1.00 0.00 C ATOM 159 C LYS A 10 -4.122 -3.445 -3.796 1.00 0.00 C ATOM 160 O LYS A 10 -3.609 -4.563 -3.847 1.00 0.00 O ATOM 161 CB LYS A 10 -5.539 -3.342 -5.864 1.00 0.00 C ATOM 162 CG LYS A 10 -6.286 -2.373 -6.762 1.00 0.00 C ATOM 163 CD LYS A 10 -7.201 -3.085 -7.745 1.00 0.00 C ATOM 164 CE LYS A 10 -8.355 -3.781 -7.046 1.00 0.00 C ATOM 165 NZ LYS A 10 -9.275 -4.432 -8.017 1.00 0.00 N ATOM 0 H LYS A 10 -3.245 -3.063 -6.755 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.762 -1.672 -4.797 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.115 -4.141 -6.473 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.243 -3.807 -5.174 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.876 -1.693 -6.148 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.568 -1.764 -7.312 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.593 -2.364 -8.462 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.625 -3.817 -8.311 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.965 -4.530 -6.357 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.909 -3.056 -6.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.050 -4.897 -7.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.667 -3.714 -8.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.752 -5.141 -8.569 1.00 0.00 H new ATOM 179 N CYS A 11 -4.398 -2.825 -2.671 1.00 0.00 N ATOM 180 CA CYS A 11 -4.113 -3.421 -1.380 1.00 0.00 C ATOM 181 C CYS A 11 -5.342 -3.997 -0.700 1.00 0.00 C ATOM 182 O CYS A 11 -6.454 -3.474 -0.809 1.00 0.00 O ATOM 183 CB CYS A 11 -3.484 -2.381 -0.463 1.00 0.00 C ATOM 184 SG CYS A 11 -4.558 -0.945 -0.134 1.00 0.00 S ATOM 0 H CYS A 11 -4.824 -1.899 -2.622 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.427 -4.248 -1.565 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.225 -2.854 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.553 -2.032 -0.910 1.00 0.00 H new ATOM 189 N ARG A 12 -5.116 -5.080 0.023 1.00 0.00 N ATOM 190 CA ARG A 12 -6.156 -5.750 0.778 1.00 0.00 C ATOM 191 C ARG A 12 -5.845 -5.633 2.267 1.00 0.00 C ATOM 192 O ARG A 12 -6.668 -5.957 3.119 1.00 0.00 O ATOM 193 CB ARG A 12 -6.261 -7.210 0.352 1.00 0.00 C ATOM 194 CG ARG A 12 -6.643 -7.382 -1.110 1.00 0.00 C ATOM 195 CD ARG A 12 -8.083 -6.951 -1.377 1.00 0.00 C ATOM 196 NE ARG A 12 -8.260 -5.501 -1.259 1.00 0.00 N ATOM 197 CZ ARG A 12 -9.434 -4.873 -1.273 1.00 0.00 C ATOM 198 NH1 ARG A 12 -10.564 -5.562 -1.413 1.00 0.00 N ATOM 199 NH2 ARG A 12 -9.471 -3.550 -1.142 1.00 0.00 N ATOM 0 H ARG A 12 -4.199 -5.521 0.102 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.118 -5.278 0.580 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.306 -7.704 0.532 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.001 -7.711 0.976 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.967 -6.796 -1.733 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.517 -8.426 -1.398 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.376 -7.270 -2.377 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.747 -7.454 -0.674 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.421 -4.930 -1.159 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.534 -6.577 -1.510 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.460 -5.075 -1.423 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.604 -3.024 -1.032 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.366 -3.061 -1.152 1.00 0.00 H new ATOM 213 N ARG A 13 -4.634 -5.149 2.545 1.00 0.00 N ATOM 214 CA ARG A 13 -4.135 -4.938 3.902 1.00 0.00 C ATOM 215 C ARG A 13 -2.713 -4.410 3.832 1.00 0.00 C ATOM 216 O ARG A 13 -2.056 -4.546 2.804 1.00 0.00 O ATOM 217 CB ARG A 13 -4.168 -6.224 4.738 1.00 0.00 C ATOM 218 CG ARG A 13 -3.436 -7.397 4.106 1.00 0.00 C ATOM 219 CD ARG A 13 -3.560 -8.654 4.955 1.00 0.00 C ATOM 220 NE ARG A 13 -4.950 -9.101 5.086 1.00 0.00 N ATOM 221 CZ ARG A 13 -5.659 -9.662 4.100 1.00 0.00 C ATOM 222 NH1 ARG A 13 -5.094 -9.911 2.921 1.00 0.00 N ATOM 223 NH2 ARG A 13 -6.932 -9.992 4.304 1.00 0.00 N ATOM 0 H ARG A 13 -3.963 -4.889 1.822 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.788 -4.215 4.391 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.730 -6.020 5.715 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.207 -6.507 4.908 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.840 -7.587 3.112 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.383 -7.145 3.979 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.965 -9.451 4.510 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.147 -8.463 5.946 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.407 -8.976 5.989 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.114 -9.674 2.765 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.641 -10.339 2.174 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.365 -9.817 5.211 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.474 -10.420 3.554 1.00 0.00 H new ATOM 237 N ASP A 14 -2.246 -3.807 4.914 1.00 0.00 N ATOM 238 CA ASP A 14 -0.890 -3.250 4.957 1.00 0.00 C ATOM 239 C ASP A 14 0.147 -4.331 4.690 1.00 0.00 C ATOM 240 O ASP A 14 1.130 -4.100 3.996 1.00 0.00 O ATOM 241 CB ASP A 14 -0.592 -2.586 6.304 1.00 0.00 C ATOM 242 CG ASP A 14 -1.376 -1.311 6.527 1.00 0.00 C ATOM 243 OD1 ASP A 14 -2.236 -0.983 5.681 1.00 0.00 O ATOM 244 OD2 ASP A 14 -1.131 -0.640 7.549 1.00 0.00 O ATOM 0 H ASP A 14 -2.779 -3.688 5.775 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.834 -2.491 4.177 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.818 -3.289 7.106 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.474 -2.365 6.365 1.00 0.00 H new ATOM 249 N SER A 15 -0.089 -5.516 5.241 1.00 0.00 N ATOM 250 CA SER A 15 0.814 -6.651 5.065 1.00 0.00 C ATOM 251 C SER A 15 0.854 -7.094 3.602 1.00 0.00 C ATOM 252 O SER A 15 1.788 -7.761 3.166 1.00 0.00 O ATOM 253 CB SER A 15 0.356 -7.802 5.953 1.00 0.00 C ATOM 254 OG SER A 15 -0.035 -7.320 7.227 1.00 0.00 O ATOM 0 H SER A 15 -0.905 -5.718 5.819 1.00 0.00 H new ATOM 0 HA SER A 15 1.821 -6.348 5.351 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.478 -8.322 5.483 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.162 -8.527 6.064 1.00 0.00 H new ATOM 0 HG SER A 15 -0.328 -8.071 7.785 1.00 0.00 H new ATOM 260 N ASP A 16 -0.171 -6.700 2.857 1.00 0.00 N ATOM 261 CA ASP A 16 -0.281 -7.019 1.439 1.00 0.00 C ATOM 262 C ASP A 16 0.495 -5.983 0.627 1.00 0.00 C ATOM 263 O ASP A 16 0.826 -6.189 -0.540 1.00 0.00 O ATOM 264 CB ASP A 16 -1.768 -7.061 1.051 1.00 0.00 C ATOM 265 CG ASP A 16 -2.036 -6.955 -0.437 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.592 -7.828 -1.206 1.00 0.00 O ATOM 267 OD2 ASP A 16 -2.724 -5.997 -0.839 1.00 0.00 O ATOM 0 H ASP A 16 -0.950 -6.150 3.219 1.00 0.00 H new ATOM 0 HA ASP A 16 0.151 -7.997 1.226 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.200 -7.992 1.419 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.285 -6.247 1.559 1.00 0.00 H new ATOM 272 N CYS A 17 0.811 -4.874 1.279 1.00 0.00 N ATOM 273 CA CYS A 17 1.567 -3.798 0.664 1.00 0.00 C ATOM 274 C CYS A 17 3.065 -4.038 0.831 1.00 0.00 C ATOM 275 O CYS A 17 3.508 -4.574 1.845 1.00 0.00 O ATOM 276 CB CYS A 17 1.157 -2.459 1.279 1.00 0.00 C ATOM 277 SG CYS A 17 -0.432 -1.834 0.658 1.00 0.00 S ATOM 0 H CYS A 17 0.550 -4.697 2.249 1.00 0.00 H new ATOM 0 HA CYS A 17 1.347 -3.772 -0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.097 -2.568 2.362 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.933 -1.721 1.075 1.00 0.00 H new ATOM 282 N PRO A 18 3.865 -3.662 -0.178 1.00 0.00 N ATOM 283 CA PRO A 18 5.314 -3.857 -0.146 1.00 0.00 C ATOM 284 C PRO A 18 6.005 -2.986 0.896 1.00 0.00 C ATOM 285 O PRO A 18 5.616 -1.836 1.126 1.00 0.00 O ATOM 286 CB PRO A 18 5.766 -3.471 -1.553 1.00 0.00 C ATOM 287 CG PRO A 18 4.704 -2.558 -2.059 1.00 0.00 C ATOM 288 CD PRO A 18 3.419 -3.026 -1.431 1.00 0.00 C ATOM 0 HA PRO A 18 5.572 -4.879 0.131 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.737 -2.976 -1.534 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.868 -4.349 -2.190 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.917 -1.524 -1.787 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.643 -2.596 -3.147 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.739 -2.196 -1.241 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.891 -3.730 -2.074 1.00 0.00 H new ATOM 296 N GLY A 19 7.033 -3.546 1.522 1.00 0.00 N ATOM 297 CA GLY A 19 7.773 -2.825 2.537 1.00 0.00 C ATOM 298 C GLY A 19 6.881 -2.379 3.674 1.00 0.00 C ATOM 299 O GLY A 19 6.161 -3.186 4.257 1.00 0.00 O ATOM 0 H GLY A 19 7.368 -4.493 1.342 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.568 -3.460 2.927 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.252 -1.955 2.088 1.00 0.00 H new ATOM 303 N GLU A 20 6.921 -1.094 3.977 1.00 0.00 N ATOM 304 CA GLU A 20 6.100 -0.543 5.040 1.00 0.00 C ATOM 305 C GLU A 20 4.952 0.290 4.471 1.00 0.00 C ATOM 306 O GLU A 20 4.454 1.206 5.125 1.00 0.00 O ATOM 307 CB GLU A 20 6.945 0.306 5.988 1.00 0.00 C ATOM 308 CG GLU A 20 7.796 -0.505 6.955 1.00 0.00 C ATOM 309 CD GLU A 20 7.684 0.012 8.375 1.00 0.00 C ATOM 310 OE1 GLU A 20 7.978 1.204 8.602 1.00 0.00 O ATOM 311 OE2 GLU A 20 7.246 -0.753 9.261 1.00 0.00 O ATOM 0 H GLU A 20 7.513 -0.413 3.502 1.00 0.00 H new ATOM 0 HA GLU A 20 5.675 -1.377 5.599 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.597 0.950 5.398 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.286 0.959 6.560 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.486 -1.550 6.923 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.838 -0.472 6.637 1.00 0.00 H new ATOM 318 N CYS A 21 4.520 -0.041 3.261 1.00 0.00 N ATOM 319 CA CYS A 21 3.414 0.674 2.636 1.00 0.00 C ATOM 320 C CYS A 21 2.109 0.350 3.350 1.00 0.00 C ATOM 321 O CYS A 21 1.936 -0.753 3.867 1.00 0.00 O ATOM 322 CB CYS A 21 3.305 0.326 1.154 1.00 0.00 C ATOM 323 SG CYS A 21 4.575 1.114 0.115 1.00 0.00 S ATOM 0 H CYS A 21 4.914 -0.793 2.696 1.00 0.00 H new ATOM 0 HA CYS A 21 3.609 1.743 2.720 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.375 -0.756 1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.320 0.622 0.793 1.00 0.00 H new ATOM 328 N ILE A 22 1.196 1.306 3.385 1.00 0.00 N ATOM 329 CA ILE A 22 -0.079 1.096 4.046 1.00 0.00 C ATOM 330 C ILE A 22 -1.215 1.080 3.039 1.00 0.00 C ATOM 331 O ILE A 22 -1.129 1.696 1.970 1.00 0.00 O ATOM 332 CB ILE A 22 -0.374 2.162 5.127 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.487 3.558 4.509 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.704 2.138 6.200 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.858 4.640 5.502 1.00 0.00 C ATOM 0 H ILE A 22 1.313 2.229 2.966 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.008 0.127 4.540 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.332 1.922 5.588 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.464 3.817 4.043 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.234 3.534 3.716 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.484 2.893 6.954 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.729 1.154 6.668 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.673 2.349 5.747 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.919 5.600 4.989 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.824 4.407 5.950 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.099 4.693 6.282 1.00 0.00 H new ATOM 347 N CYS A 23 -2.274 0.381 3.387 1.00 0.00 N ATOM 348 CA CYS A 23 -3.436 0.288 2.532 1.00 0.00 C ATOM 349 C CYS A 23 -4.300 1.527 2.726 1.00 0.00 C ATOM 350 O CYS A 23 -5.012 1.644 3.724 1.00 0.00 O ATOM 351 CB CYS A 23 -4.228 -0.975 2.868 1.00 0.00 C ATOM 352 SG CYS A 23 -5.471 -1.420 1.614 1.00 0.00 S ATOM 0 H CYS A 23 -2.353 -0.135 4.263 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.123 0.231 1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.534 -1.806 2.988 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.727 -0.835 3.827 1.00 0.00 H new ATOM 357 N LYS A 24 -4.225 2.467 1.795 1.00 0.00 N ATOM 358 CA LYS A 24 -5.001 3.689 1.932 1.00 0.00 C ATOM 359 C LYS A 24 -6.398 3.539 1.335 1.00 0.00 C ATOM 360 O LYS A 24 -6.632 2.654 0.516 1.00 0.00 O ATOM 361 CB LYS A 24 -4.245 4.888 1.348 1.00 0.00 C ATOM 362 CG LYS A 24 -3.922 4.794 -0.132 1.00 0.00 C ATOM 363 CD LYS A 24 -2.622 5.518 -0.448 1.00 0.00 C ATOM 364 CE LYS A 24 -2.587 6.916 0.156 1.00 0.00 C ATOM 365 NZ LYS A 24 -1.209 7.483 0.176 1.00 0.00 N ATOM 0 H LYS A 24 -3.649 2.410 0.955 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.138 3.881 2.996 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.837 5.787 1.517 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.313 5.012 1.899 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.841 3.747 -0.425 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.735 5.227 -0.715 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.782 4.937 -0.067 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.499 5.587 -1.529 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.241 7.574 -0.416 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.979 6.881 1.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.258 8.510 0.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.663 7.041 0.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.743 7.295 -0.734 1.00 0.00 H new ATOM 379 N GLY A 25 -7.319 4.406 1.780 1.00 0.00 N ATOM 380 CA GLY A 25 -8.714 4.382 1.328 1.00 0.00 C ATOM 381 C GLY A 25 -8.875 4.279 -0.179 1.00 0.00 C ATOM 382 O GLY A 25 -9.877 3.761 -0.667 1.00 0.00 O ATOM 0 H GLY A 25 -7.118 5.139 2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.222 3.538 1.796 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.213 5.287 1.675 1.00 0.00 H new ATOM 386 N ASN A 26 -7.875 4.761 -0.905 1.00 0.00 N ATOM 387 CA ASN A 26 -7.860 4.719 -2.367 1.00 0.00 C ATOM 388 C ASN A 26 -7.904 3.268 -2.872 1.00 0.00 C ATOM 389 O ASN A 26 -8.211 3.002 -4.031 1.00 0.00 O ATOM 390 CB ASN A 26 -6.600 5.447 -2.865 1.00 0.00 C ATOM 391 CG ASN A 26 -6.248 5.162 -4.313 1.00 0.00 C ATOM 392 OD1 ASN A 26 -7.043 5.379 -5.222 1.00 0.00 O ATOM 393 ND2 ASN A 26 -5.022 4.708 -4.528 1.00 0.00 N ATOM 0 H ASN A 26 -7.046 5.195 -0.498 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.744 5.220 -2.761 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.742 6.521 -2.742 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.757 5.163 -2.235 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.706 4.525 -5.480 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.394 4.542 -3.741 1.00 0.00 H new ATOM 400 N GLY A 27 -7.595 2.334 -1.977 1.00 0.00 N ATOM 401 CA GLY A 27 -7.599 0.930 -2.325 1.00 0.00 C ATOM 402 C GLY A 27 -6.267 0.500 -2.879 1.00 0.00 C ATOM 403 O GLY A 27 -6.119 -0.608 -3.404 1.00 0.00 O ATOM 0 H GLY A 27 -7.340 2.531 -1.009 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.838 0.335 -1.443 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.380 0.738 -3.060 1.00 0.00 H new ATOM 407 N TYR A 28 -5.288 1.382 -2.747 1.00 0.00 N ATOM 408 CA TYR A 28 -3.943 1.114 -3.221 1.00 0.00 C ATOM 409 C TYR A 28 -2.940 1.318 -2.105 1.00 0.00 C ATOM 410 O TYR A 28 -3.242 1.913 -1.058 1.00 0.00 O ATOM 411 CB TYR A 28 -3.556 2.008 -4.409 1.00 0.00 C ATOM 412 CG TYR A 28 -4.155 1.601 -5.738 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.493 1.254 -5.850 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.372 1.553 -6.883 1.00 0.00 C ATOM 415 CE1 TYR A 28 -6.034 0.872 -7.059 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.905 1.169 -8.096 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.236 0.828 -8.179 1.00 0.00 C ATOM 418 OH TYR A 28 -5.772 0.442 -9.387 1.00 0.00 O ATOM 0 H TYR A 28 -5.404 2.297 -2.311 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.928 0.077 -3.555 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.860 3.031 -4.189 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.470 2.012 -4.503 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.123 1.284 -4.973 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.327 1.821 -6.823 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.079 0.609 -7.127 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.281 1.136 -8.977 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.076 0.466 -10.076 1.00 0.00 H new ATOM 428 N CYS A 29 -1.751 0.823 -2.353 1.00 0.00 N ATOM 429 CA CYS A 29 -0.657 0.927 -1.404 1.00 0.00 C ATOM 430 C CYS A 29 -0.036 2.315 -1.444 1.00 0.00 C ATOM 431 O CYS A 29 0.417 2.779 -2.494 1.00 0.00 O ATOM 432 CB CYS A 29 0.392 -0.135 -1.713 1.00 0.00 C ATOM 433 SG CYS A 29 -0.171 -1.827 -1.356 1.00 0.00 S ATOM 0 H CYS A 29 -1.510 0.336 -3.216 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.047 0.763 -0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.670 -0.066 -2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.291 0.072 -1.132 1.00 0.00 H new ATOM 438 N GLY A 30 -0.017 2.979 -0.301 1.00 0.00 N ATOM 439 CA GLY A 30 0.551 4.300 -0.233 1.00 0.00 C ATOM 440 C GLY A 30 0.741 4.759 1.189 1.00 0.00 C ATOM 441 O GLY A 30 1.258 3.968 1.999 1.00 0.00 O ATOM 442 OXT GLY A 30 0.361 5.913 1.490 1.00 0.00 O ATOM 0 H GLY A 30 -0.386 2.623 0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.511 4.309 -0.748 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.098 5.001 -0.757 1.00 0.00 H new TER 446 GLY A 30