USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 hydrogens (0 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 22 HIS HE2 : A 22 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.0471 X(o=-0.047,f=-0.38) USER MOD Single : A 1 HIS N :NH3+ 177:sc= 0 (180deg=-0.00987) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0444) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 75:sc= 1.21 USER MOD Single : A 21 GLN : amide:sc= -1.07 K(o=-1.1,f=-0.033) USER MOD Single : A 27 THR OG1 : rot -26:sc= 0.163 USER MOD Single : A 29 GLN : amide:sc= -0.07 K(o=-0.07,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -13.760 2.201 -7.225 1.00 3.19 N ATOM 2 CA HIS A 1 -12.959 1.075 -6.691 1.00 2.65 C ATOM 3 C HIS A 1 -11.765 1.582 -5.879 1.00 2.25 C ATOM 4 O HIS A 1 -10.624 1.575 -6.342 1.00 2.59 O ATOM 5 CB HIS A 1 -12.495 0.127 -7.823 1.00 3.09 C ATOM 6 CG HIS A 1 -11.853 0.798 -9.004 1.00 3.82 C ATOM 7 ND1 HIS A 1 -10.486 0.886 -9.180 1.00 4.55 N ATOM 8 CD2 HIS A 1 -12.403 1.392 -10.089 1.00 4.47 C ATOM 9 CE1 HIS A 1 -10.231 1.507 -10.315 1.00 5.41 C ATOM 10 NE2 HIS A 1 -11.375 1.824 -10.885 1.00 5.39 N ATOM 0 H1 HIS A 1 -14.533 1.829 -7.813 1.00 3.19 H new ATOM 0 H2 HIS A 1 -14.158 2.749 -6.436 1.00 3.19 H new ATOM 0 H3 HIS A 1 -13.152 2.817 -7.802 1.00 3.19 H new ATOM 0 HA HIS A 1 -13.602 0.504 -6.022 1.00 2.65 H new ATOM 0 HB2 HIS A 1 -11.788 -0.590 -7.406 1.00 3.09 H new ATOM 0 HB3 HIS A 1 -13.357 -0.441 -8.174 1.00 3.09 H new ATOM 0 HD2 HIS A 1 -13.458 1.505 -10.290 1.00 4.47 H new ATOM 0 HE1 HIS A 1 -9.249 1.720 -10.711 1.00 5.41 H new ATOM 0 HE2 HIS A 1 -11.479 2.312 -11.775 1.00 5.39 H new ATOM 21 N ILE A 2 -12.035 2.010 -4.649 1.00 1.94 N ATOM 22 CA ILE A 2 -10.986 2.500 -3.756 1.00 1.74 C ATOM 23 C ILE A 2 -10.437 1.373 -2.880 1.00 1.32 C ATOM 24 O ILE A 2 -10.198 1.548 -1.687 1.00 1.66 O ATOM 25 CB ILE A 2 -11.472 3.682 -2.873 1.00 2.25 C ATOM 26 CG1 ILE A 2 -12.923 3.491 -2.399 1.00 2.50 C ATOM 27 CG2 ILE A 2 -11.330 4.996 -3.628 1.00 3.02 C ATOM 28 CD1 ILE A 2 -13.091 2.485 -1.280 1.00 2.80 C ATOM 0 H ILE A 2 -12.972 2.028 -4.246 1.00 1.94 H new ATOM 0 HA ILE A 2 -10.182 2.872 -4.391 1.00 1.74 H new ATOM 0 HB ILE A 2 -10.841 3.708 -1.985 1.00 2.25 H new ATOM 0 HG12 ILE A 2 -13.313 4.453 -2.067 1.00 2.50 H new ATOM 0 HG13 ILE A 2 -13.531 3.176 -3.248 1.00 2.50 H new ATOM 0 HG21 ILE A 2 -11.674 5.816 -2.998 1.00 3.02 H new ATOM 0 HG22 ILE A 2 -10.284 5.154 -3.890 1.00 3.02 H new ATOM 0 HG23 ILE A 2 -11.930 4.960 -4.537 1.00 3.02 H new ATOM 0 HD11 ILE A 2 -14.145 2.414 -1.009 1.00 2.80 H new ATOM 0 HD12 ILE A 2 -12.735 1.509 -1.611 1.00 2.80 H new ATOM 0 HD13 ILE A 2 -12.514 2.806 -0.413 1.00 2.80 H new ATOM 40 N LEU A 3 -10.213 0.223 -3.500 1.00 1.06 N ATOM 41 CA LEU A 3 -9.735 -0.962 -2.796 1.00 1.17 C ATOM 42 C LEU A 3 -8.216 -0.953 -2.665 1.00 0.96 C ATOM 43 O LEU A 3 -7.651 -1.874 -2.084 1.00 1.32 O ATOM 44 CB LEU A 3 -10.210 -2.236 -3.523 1.00 1.68 C ATOM 45 CG LEU A 3 -9.894 -2.322 -5.027 1.00 2.13 C ATOM 46 CD1 LEU A 3 -8.434 -2.674 -5.277 1.00 2.91 C ATOM 47 CD2 LEU A 3 -10.798 -3.347 -5.693 1.00 2.44 C ATOM 0 H LEU A 3 -10.356 0.084 -4.500 1.00 1.06 H new ATOM 0 HA LEU A 3 -10.153 -0.953 -1.789 1.00 1.17 H new ATOM 0 HB2 LEU A 3 -9.762 -3.098 -3.030 1.00 1.68 H new ATOM 0 HB3 LEU A 3 -11.289 -2.321 -3.395 1.00 1.68 H new ATOM 0 HG LEU A 3 -10.078 -1.339 -5.461 1.00 2.13 H new ATOM 0 HD11 LEU A 3 -8.251 -2.725 -6.350 1.00 2.91 H new ATOM 0 HD12 LEU A 3 -7.795 -1.909 -4.836 1.00 2.91 H new ATOM 0 HD13 LEU A 3 -8.210 -3.640 -4.824 1.00 2.91 H new ATOM 0 HD21 LEU A 3 -10.566 -3.400 -6.757 1.00 2.44 H new ATOM 0 HD22 LEU A 3 -10.637 -4.324 -5.238 1.00 2.44 H new ATOM 0 HD23 LEU A 3 -11.839 -3.053 -5.563 1.00 2.44 H new ATOM 59 N TYR A 4 -7.598 0.114 -3.199 1.00 0.65 N ATOM 60 CA TYR A 4 -6.141 0.219 -3.411 1.00 0.52 C ATOM 61 C TYR A 4 -5.324 -0.702 -2.516 1.00 0.49 C ATOM 62 O TYR A 4 -4.966 -0.356 -1.389 1.00 0.78 O ATOM 63 CB TYR A 4 -5.686 1.666 -3.232 1.00 0.71 C ATOM 64 CG TYR A 4 -6.249 2.591 -4.286 1.00 0.99 C ATOM 65 CD1 TYR A 4 -5.899 2.429 -5.620 1.00 1.14 C ATOM 66 CD2 TYR A 4 -7.132 3.610 -3.955 1.00 1.32 C ATOM 67 CE1 TYR A 4 -6.415 3.255 -6.595 1.00 1.50 C ATOM 68 CE2 TYR A 4 -7.651 4.443 -4.927 1.00 1.64 C ATOM 69 CZ TYR A 4 -7.289 4.261 -6.244 1.00 1.70 C ATOM 70 OH TYR A 4 -7.800 5.091 -7.212 1.00 2.08 O ATOM 0 H TYR A 4 -8.106 0.945 -3.502 1.00 0.65 H new ATOM 0 HA TYR A 4 -5.957 -0.108 -4.434 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -5.990 2.018 -2.246 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.597 1.706 -3.264 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -5.212 1.644 -5.898 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -7.417 3.753 -2.923 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -6.136 3.115 -7.629 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -8.337 5.232 -4.656 1.00 1.64 H new ATOM 0 HH TYR A 4 -8.401 5.745 -6.798 1.00 2.08 H new ATOM 80 N ALA A 5 -5.024 -1.880 -3.042 1.00 0.32 N ATOM 81 CA ALA A 5 -4.359 -2.910 -2.273 1.00 0.28 C ATOM 82 C ALA A 5 -2.924 -3.122 -2.726 1.00 0.24 C ATOM 83 O ALA A 5 -2.647 -3.345 -3.908 1.00 0.35 O ATOM 84 CB ALA A 5 -5.134 -4.214 -2.356 1.00 0.33 C ATOM 0 H ALA A 5 -5.234 -2.143 -4.005 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.329 -2.574 -1.236 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.622 -4.979 -1.773 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.138 -4.066 -1.959 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.199 -4.533 -3.396 1.00 0.33 H new ATOM 90 N CYS A 6 -2.024 -3.040 -1.769 1.00 0.18 N ATOM 91 CA CYS A 6 -0.629 -3.357 -1.977 1.00 0.19 C ATOM 92 C CYS A 6 -0.489 -4.867 -2.117 1.00 0.20 C ATOM 93 O CYS A 6 -0.650 -5.608 -1.144 1.00 0.24 O ATOM 94 CB CYS A 6 0.178 -2.849 -0.792 1.00 0.22 C ATOM 95 SG CYS A 6 1.962 -3.036 -0.950 1.00 0.37 S ATOM 0 H CYS A 6 -2.243 -2.749 -0.816 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.256 -2.879 -2.883 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.050 -1.794 -0.642 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.150 -3.376 0.104 1.00 0.22 H new ATOM 100 N ASP A 7 -0.211 -5.319 -3.330 1.00 0.36 N ATOM 101 CA ASP A 7 -0.211 -6.745 -3.632 1.00 0.49 C ATOM 102 C ASP A 7 0.973 -7.444 -2.970 1.00 0.48 C ATOM 103 O ASP A 7 1.907 -6.784 -2.509 1.00 0.45 O ATOM 104 CB ASP A 7 -0.187 -6.965 -5.151 1.00 0.69 C ATOM 105 CG ASP A 7 -0.341 -8.420 -5.543 1.00 1.30 C ATOM 106 OD1 ASP A 7 0.674 -9.055 -5.890 1.00 1.65 O ATOM 107 OD2 ASP A 7 -1.479 -8.935 -5.499 1.00 2.05 O ATOM 0 H ASP A 7 0.018 -4.720 -4.123 1.00 0.36 H new ATOM 0 HA ASP A 7 -1.125 -7.180 -3.229 1.00 0.49 H new ATOM 0 HB2 ASP A 7 -0.988 -6.385 -5.609 1.00 0.69 H new ATOM 0 HB3 ASP A 7 0.752 -6.584 -5.553 1.00 0.69 H new ATOM 112 N SER A 8 0.898 -8.775 -2.909 1.00 0.58 N ATOM 113 CA SER A 8 1.945 -9.626 -2.338 1.00 0.64 C ATOM 114 C SER A 8 1.884 -9.652 -0.807 1.00 0.68 C ATOM 115 O SER A 8 1.946 -10.722 -0.202 1.00 1.11 O ATOM 116 CB SER A 8 3.327 -9.204 -2.844 1.00 0.69 C ATOM 117 OG SER A 8 3.340 -9.147 -4.266 1.00 1.41 O ATOM 0 H SER A 8 0.097 -9.300 -3.260 1.00 0.58 H new ATOM 0 HA SER A 8 1.765 -10.646 -2.677 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.590 -8.229 -2.432 1.00 0.69 H new ATOM 0 HB3 SER A 8 4.080 -9.911 -2.495 1.00 0.69 H new ATOM 0 HG SER A 8 4.229 -8.874 -4.574 1.00 1.41 H new ATOM 123 N CYS A 9 1.748 -8.492 -0.183 1.00 0.36 N ATOM 124 CA CYS A 9 1.609 -8.433 1.268 1.00 0.38 C ATOM 125 C CYS A 9 0.133 -8.423 1.663 1.00 0.37 C ATOM 126 O CYS A 9 -0.247 -8.918 2.727 1.00 0.49 O ATOM 127 CB CYS A 9 2.324 -7.200 1.819 1.00 0.39 C ATOM 128 SG CYS A 9 3.089 -6.197 0.542 1.00 0.72 S ATOM 0 H CYS A 9 1.731 -7.586 -0.651 1.00 0.36 H new ATOM 0 HA CYS A 9 2.072 -9.321 1.699 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.609 -6.590 2.372 1.00 0.39 H new ATOM 0 HB3 CYS A 9 3.088 -7.518 2.529 1.00 0.39 H new ATOM 133 N GLY A 10 -0.695 -7.866 0.780 1.00 0.32 N ATOM 134 CA GLY A 10 -2.129 -7.850 1.000 1.00 0.34 C ATOM 135 C GLY A 10 -2.571 -6.660 1.823 1.00 0.34 C ATOM 136 O GLY A 10 -3.405 -6.790 2.717 1.00 0.62 O ATOM 0 H GLY A 10 -0.393 -7.424 -0.088 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.642 -7.834 0.038 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.427 -8.769 1.505 1.00 0.34 H new ATOM 140 N ASP A 11 -2.017 -5.494 1.520 1.00 0.17 N ATOM 141 CA ASP A 11 -2.306 -4.292 2.291 1.00 0.23 C ATOM 142 C ASP A 11 -3.300 -3.424 1.535 1.00 0.26 C ATOM 143 O ASP A 11 -2.917 -2.651 0.664 1.00 0.47 O ATOM 144 CB ASP A 11 -1.027 -3.493 2.543 1.00 0.33 C ATOM 145 CG ASP A 11 0.186 -4.370 2.777 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.332 -4.894 3.911 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.982 -4.560 1.843 1.00 1.24 O ATOM 0 H ASP A 11 -1.366 -5.355 0.747 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.730 -4.591 3.250 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -0.838 -2.842 1.689 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.174 -2.848 3.409 1.00 0.33 H new ATOM 152 N LYS A 12 -4.568 -3.534 1.879 1.00 0.30 N ATOM 153 CA LYS A 12 -5.612 -2.838 1.139 1.00 0.35 C ATOM 154 C LYS A 12 -6.034 -1.564 1.856 1.00 0.28 C ATOM 155 O LYS A 12 -6.641 -1.603 2.928 1.00 0.34 O ATOM 156 CB LYS A 12 -6.827 -3.744 0.871 1.00 0.52 C ATOM 157 CG LYS A 12 -7.335 -4.540 2.072 1.00 0.84 C ATOM 158 CD LYS A 12 -6.572 -5.850 2.259 1.00 1.06 C ATOM 159 CE LYS A 12 -6.623 -6.729 1.014 1.00 1.53 C ATOM 160 NZ LYS A 12 -8.013 -7.089 0.629 1.00 2.22 N ATOM 0 H LYS A 12 -4.903 -4.095 2.662 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.191 -2.563 0.172 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.643 -3.126 0.496 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -6.567 -4.444 0.077 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -7.241 -3.935 2.973 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -8.396 -4.754 1.942 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -5.533 -5.631 2.505 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -6.992 -6.395 3.104 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -6.143 -6.208 0.185 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -6.051 -7.640 1.192 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -7.991 -7.754 -0.170 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -8.493 -7.534 1.437 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -8.529 -6.230 0.350 1.00 2.22 H new ATOM 174 N PHE A 13 -5.687 -0.435 1.258 1.00 0.25 N ATOM 175 CA PHE A 13 -5.984 0.868 1.829 1.00 0.25 C ATOM 176 C PHE A 13 -7.192 1.499 1.150 1.00 0.26 C ATOM 177 O PHE A 13 -7.542 1.157 0.014 1.00 0.41 O ATOM 178 CB PHE A 13 -4.775 1.793 1.691 1.00 0.32 C ATOM 179 CG PHE A 13 -3.584 1.352 2.493 1.00 0.34 C ATOM 180 CD1 PHE A 13 -3.410 1.792 3.795 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.640 0.498 1.947 1.00 0.37 C ATOM 182 CE1 PHE A 13 -2.317 1.392 4.537 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.544 0.093 2.685 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.383 0.541 3.981 1.00 0.44 C ATOM 0 H PHE A 13 -5.193 -0.397 0.366 1.00 0.25 H new ATOM 0 HA PHE A 13 -6.214 0.728 2.885 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.492 1.853 0.640 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -5.060 2.798 2.002 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -4.139 2.456 4.235 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.762 0.145 0.934 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -2.193 1.744 5.550 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.814 -0.573 2.249 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.527 0.226 4.559 1.00 0.44 H new ATOM 194 N LEU A 14 -7.826 2.417 1.868 1.00 0.28 N ATOM 195 CA LEU A 14 -8.948 3.185 1.346 1.00 0.37 C ATOM 196 C LEU A 14 -8.436 4.484 0.739 1.00 0.33 C ATOM 197 O LEU A 14 -9.204 5.291 0.204 1.00 0.52 O ATOM 198 CB LEU A 14 -9.956 3.507 2.460 1.00 0.57 C ATOM 199 CG LEU A 14 -10.824 2.344 2.959 1.00 1.15 C ATOM 200 CD1 LEU A 14 -9.986 1.254 3.612 1.00 1.91 C ATOM 201 CD2 LEU A 14 -11.857 2.864 3.939 1.00 1.81 C ATOM 0 H LEU A 14 -7.576 2.650 2.829 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.450 2.589 0.584 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -9.406 3.911 3.310 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.617 4.297 2.103 1.00 0.57 H new ATOM 0 HG LEU A 14 -11.323 1.902 2.097 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -10.637 0.449 3.952 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -9.271 0.862 2.888 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -9.448 1.670 4.464 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -12.472 2.037 4.292 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -11.353 3.329 4.786 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -12.489 3.601 3.444 1.00 1.81 H new ATOM 213 N ASP A 15 -7.130 4.674 0.841 1.00 0.32 N ATOM 214 CA ASP A 15 -6.468 5.871 0.349 1.00 0.36 C ATOM 215 C ASP A 15 -5.317 5.465 -0.563 1.00 0.23 C ATOM 216 O ASP A 15 -4.626 4.483 -0.297 1.00 0.25 O ATOM 217 CB ASP A 15 -5.951 6.702 1.527 1.00 0.58 C ATOM 218 CG ASP A 15 -5.235 7.961 1.088 1.00 1.13 C ATOM 219 OD1 ASP A 15 -5.914 8.911 0.657 1.00 1.54 O ATOM 220 OD2 ASP A 15 -3.989 8.008 1.174 1.00 2.03 O ATOM 0 H ASP A 15 -6.497 3.999 1.269 1.00 0.32 H new ATOM 0 HA ASP A 15 -7.175 6.478 -0.216 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -6.788 6.972 2.171 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -5.272 6.093 2.125 1.00 0.58 H new ATOM 225 N ALA A 16 -5.102 6.230 -1.625 1.00 0.25 N ATOM 226 CA ALA A 16 -4.167 5.835 -2.670 1.00 0.28 C ATOM 227 C ALA A 16 -2.802 6.386 -2.353 1.00 0.21 C ATOM 228 O ALA A 16 -1.782 5.738 -2.561 1.00 0.23 O ATOM 229 CB ALA A 16 -4.641 6.331 -4.026 1.00 0.45 C ATOM 0 H ALA A 16 -5.562 7.126 -1.785 1.00 0.25 H new ATOM 0 HA ALA A 16 -4.114 4.747 -2.710 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -3.930 6.026 -4.794 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.619 5.905 -4.248 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.714 7.418 -4.010 1.00 0.45 H new ATOM 235 N ASN A 17 -2.814 7.590 -1.825 1.00 0.22 N ATOM 236 CA ASN A 17 -1.611 8.268 -1.393 1.00 0.28 C ATOM 237 C ASN A 17 -0.852 7.416 -0.376 1.00 0.24 C ATOM 238 O ASN A 17 0.362 7.237 -0.478 1.00 0.28 O ATOM 239 CB ASN A 17 -2.016 9.610 -0.794 1.00 0.39 C ATOM 240 CG ASN A 17 -0.849 10.377 -0.196 1.00 0.59 C ATOM 241 OD1 ASN A 17 -0.154 11.110 -0.897 1.00 1.06 O ATOM 242 ND2 ASN A 17 -0.650 10.255 1.108 1.00 1.45 N ATOM 0 H ASN A 17 -3.667 8.131 -1.682 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.943 8.430 -2.239 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.484 10.219 -1.567 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.767 9.444 -0.021 1.00 0.39 H new ATOM 0 HD21 ASN A 17 0.099 10.779 1.561 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -1.246 9.637 1.659 1.00 1.45 H new ATOM 249 N SER A 18 -1.586 6.863 0.580 1.00 0.20 N ATOM 250 CA SER A 18 -0.998 6.012 1.607 1.00 0.20 C ATOM 251 C SER A 18 -0.587 4.664 1.023 1.00 0.17 C ATOM 252 O SER A 18 0.395 4.068 1.454 1.00 0.24 O ATOM 253 CB SER A 18 -1.996 5.808 2.746 1.00 0.26 C ATOM 254 OG SER A 18 -2.541 7.050 3.167 1.00 1.05 O ATOM 0 H SER A 18 -2.595 6.989 0.666 1.00 0.20 H new ATOM 0 HA SER A 18 -0.106 6.503 1.995 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.798 5.146 2.419 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.502 5.319 3.586 1.00 0.26 H new ATOM 0 HG SER A 18 -3.195 7.361 2.506 1.00 1.05 H new ATOM 260 N LEU A 19 -1.335 4.203 0.030 1.00 0.15 N ATOM 261 CA LEU A 19 -1.049 2.933 -0.622 1.00 0.16 C ATOM 262 C LEU A 19 0.254 3.021 -1.406 1.00 0.13 C ATOM 263 O LEU A 19 1.198 2.285 -1.135 1.00 0.13 O ATOM 264 CB LEU A 19 -2.220 2.559 -1.544 1.00 0.25 C ATOM 265 CG LEU A 19 -2.103 1.239 -2.328 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.449 1.452 -3.684 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.336 0.187 -1.536 1.00 0.87 C ATOM 0 H LEU A 19 -2.148 4.693 -0.343 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.932 2.156 0.133 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -3.126 2.514 -0.939 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.357 3.368 -2.262 1.00 0.25 H new ATOM 0 HG LEU A 19 -3.118 0.876 -2.490 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -1.383 0.499 -4.210 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -2.047 2.149 -4.271 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.448 1.860 -3.545 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.272 -0.732 -2.119 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.331 0.553 -1.323 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -1.855 -0.013 -0.599 1.00 0.87 H new ATOM 279 N ALA A 20 0.292 3.930 -2.369 1.00 0.17 N ATOM 280 CA ALA A 20 1.457 4.102 -3.236 1.00 0.20 C ATOM 281 C ALA A 20 2.739 4.356 -2.445 1.00 0.17 C ATOM 282 O ALA A 20 3.803 3.865 -2.816 1.00 0.20 O ATOM 283 CB ALA A 20 1.215 5.235 -4.219 1.00 0.26 C ATOM 0 H ALA A 20 -0.477 4.568 -2.574 1.00 0.17 H new ATOM 0 HA ALA A 20 1.594 3.168 -3.781 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.089 5.354 -4.859 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.344 5.004 -4.833 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.038 6.161 -3.671 1.00 0.26 H new ATOM 289 N GLN A 21 2.645 5.111 -1.356 1.00 0.16 N ATOM 290 CA GLN A 21 3.818 5.378 -0.529 1.00 0.18 C ATOM 291 C GLN A 21 4.170 4.140 0.296 1.00 0.13 C ATOM 292 O GLN A 21 5.311 3.955 0.705 1.00 0.15 O ATOM 293 CB GLN A 21 3.581 6.573 0.396 1.00 0.25 C ATOM 294 CG GLN A 21 2.725 6.245 1.606 1.00 0.27 C ATOM 295 CD GLN A 21 2.497 7.442 2.510 1.00 0.60 C ATOM 296 OE1 GLN A 21 2.364 7.305 3.728 1.00 1.29 O ATOM 297 NE2 GLN A 21 2.428 8.625 1.920 1.00 1.31 N ATOM 0 H GLN A 21 1.782 5.544 -1.028 1.00 0.16 H new ATOM 0 HA GLN A 21 4.651 5.620 -1.190 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.544 6.956 0.735 1.00 0.25 H new ATOM 0 HB3 GLN A 21 3.103 7.372 -0.171 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.762 5.861 1.270 1.00 0.27 H new ATOM 0 HG3 GLN A 21 3.203 5.450 2.178 1.00 0.27 H new ATOM 0 HE21 GLN A 21 2.543 8.698 0.909 1.00 1.31 H new ATOM 0 HE22 GLN A 21 2.260 9.463 2.476 1.00 1.31 H new ATOM 306 N HIS A 22 3.176 3.295 0.527 1.00 0.10 N ATOM 307 CA HIS A 22 3.374 2.054 1.264 1.00 0.10 C ATOM 308 C HIS A 22 4.157 1.063 0.409 1.00 0.10 C ATOM 309 O HIS A 22 5.049 0.369 0.895 1.00 0.12 O ATOM 310 CB HIS A 22 2.022 1.465 1.697 1.00 0.12 C ATOM 311 CG HIS A 22 2.089 0.039 2.138 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.309 -0.363 3.433 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.994 -1.096 1.404 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.351 -1.697 3.449 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.164 -2.196 2.234 1.00 0.21 N ATOM 0 H HIS A 22 2.218 3.447 0.213 1.00 0.10 H new ATOM 0 HA HIS A 22 3.951 2.262 2.165 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.620 2.067 2.512 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.321 1.544 0.866 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.421 0.250 4.240 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.814 -1.138 0.340 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.516 -2.292 4.335 1.00 0.21 H new ATOM 323 N VAL A 23 3.838 1.013 -0.875 1.00 0.13 N ATOM 324 CA VAL A 23 4.593 0.177 -1.803 1.00 0.18 C ATOM 325 C VAL A 23 6.039 0.664 -1.861 1.00 0.19 C ATOM 326 O VAL A 23 6.946 -0.056 -2.276 1.00 0.23 O ATOM 327 CB VAL A 23 3.996 0.161 -3.229 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.745 -1.261 -3.682 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.706 0.944 -3.310 1.00 0.21 C ATOM 0 H VAL A 23 3.070 1.535 -1.298 1.00 0.13 H new ATOM 0 HA VAL A 23 4.543 -0.845 -1.427 1.00 0.18 H new ATOM 0 HB VAL A 23 4.726 0.635 -3.885 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.325 -1.254 -4.688 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.685 -1.813 -3.685 1.00 0.30 H new ATOM 0 HG13 VAL A 23 3.044 -1.742 -2.999 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.321 0.907 -4.329 1.00 0.21 H new ATOM 0 HG22 VAL A 23 1.974 0.510 -2.629 1.00 0.21 H new ATOM 0 HG23 VAL A 23 2.892 1.981 -3.030 1.00 0.21 H new ATOM 339 N ARG A 24 6.236 1.903 -1.424 1.00 0.18 N ATOM 340 CA ARG A 24 7.560 2.491 -1.329 1.00 0.21 C ATOM 341 C ARG A 24 8.231 2.123 -0.014 1.00 0.18 C ATOM 342 O ARG A 24 9.421 1.820 -0.001 1.00 0.22 O ATOM 343 CB ARG A 24 7.485 4.004 -1.443 1.00 0.26 C ATOM 344 CG ARG A 24 6.912 4.478 -2.768 1.00 0.33 C ATOM 345 CD ARG A 24 6.991 5.987 -2.917 1.00 0.85 C ATOM 346 NE ARG A 24 8.372 6.464 -2.947 1.00 1.65 N ATOM 347 CZ ARG A 24 9.049 6.702 -4.067 1.00 2.54 C ATOM 348 NH1 ARG A 24 8.510 6.435 -5.251 1.00 2.86 N ATOM 349 NH2 ARG A 24 10.273 7.201 -4.003 1.00 3.52 N ATOM 0 H ARG A 24 5.483 2.523 -1.127 1.00 0.18 H new ATOM 0 HA ARG A 24 8.152 2.094 -2.153 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.872 4.393 -0.630 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.484 4.421 -1.317 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.454 4.004 -3.587 1.00 0.33 H new ATOM 0 HG3 ARG A 24 5.872 4.160 -2.847 1.00 0.33 H new ATOM 0 HD2 ARG A 24 6.484 6.288 -3.834 1.00 0.85 H new ATOM 0 HD3 ARG A 24 6.462 6.461 -2.090 1.00 0.85 H new ATOM 0 HE ARG A 24 8.844 6.624 -2.057 1.00 1.65 H new ATOM 0 HH11 ARG A 24 7.569 6.044 -5.307 1.00 2.86 H new ATOM 0 HH12 ARG A 24 9.037 6.621 -6.105 1.00 2.86 H new ATOM 0 HH21 ARG A 24 10.695 7.402 -3.096 1.00 3.52 H new ATOM 0 HH22 ARG A 24 10.794 7.384 -4.860 1.00 3.52 H new ATOM 363 N ILE A 25 7.474 2.155 1.097 1.00 0.16 N ATOM 364 CA ILE A 25 8.049 1.828 2.402 1.00 0.21 C ATOM 365 C ILE A 25 8.655 0.421 2.407 1.00 0.25 C ATOM 366 O ILE A 25 9.465 0.081 3.269 1.00 0.35 O ATOM 367 CB ILE A 25 7.040 1.932 3.577 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.038 0.773 3.547 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.315 3.270 3.549 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.204 0.649 4.804 1.00 0.32 C ATOM 0 H ILE A 25 6.484 2.399 1.114 1.00 0.16 H new ATOM 0 HA ILE A 25 8.823 2.579 2.560 1.00 0.21 H new ATOM 0 HB ILE A 25 7.603 1.867 4.508 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.373 0.903 2.693 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.581 -0.159 3.390 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.613 3.321 4.381 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.040 4.079 3.636 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.772 3.370 2.609 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.520 -0.194 4.705 1.00 0.32 H new ATOM 0 HD12 ILE A 25 5.859 0.486 5.660 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.632 1.565 4.953 1.00 0.32 H new ATOM 382 N HIS A 26 8.270 -0.391 1.425 1.00 0.25 N ATOM 383 CA HIS A 26 8.795 -1.751 1.300 1.00 0.34 C ATOM 384 C HIS A 26 10.263 -1.766 0.867 1.00 0.49 C ATOM 385 O HIS A 26 10.836 -2.826 0.620 1.00 0.65 O ATOM 386 CB HIS A 26 7.934 -2.572 0.337 1.00 0.34 C ATOM 387 CG HIS A 26 6.624 -2.957 0.945 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.520 -3.685 2.115 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.350 -2.667 0.569 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.224 -3.812 2.408 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.481 -3.210 1.512 1.00 0.40 N ATOM 0 H HIS A 26 7.597 -0.132 0.704 1.00 0.25 H new ATOM 0 HA HIS A 26 8.750 -2.209 2.288 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.757 -1.996 -0.571 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.476 -3.471 0.044 1.00 0.34 H new ATOM 0 HD1 HIS A 26 7.297 -4.060 2.659 1.00 0.32 H new ATOM 0 HD2 HIS A 26 5.061 -2.111 -0.311 1.00 0.35 H new ATOM 0 HE1 HIS A 26 4.839 -4.340 3.268 1.00 0.36 H new ATOM 399 N THR A 27 10.868 -0.587 0.780 1.00 0.63 N ATOM 400 CA THR A 27 12.301 -0.479 0.561 1.00 0.86 C ATOM 401 C THR A 27 13.038 -0.673 1.889 1.00 1.02 C ATOM 402 O THR A 27 14.266 -0.784 1.934 1.00 1.20 O ATOM 403 CB THR A 27 12.675 0.887 -0.061 1.00 1.16 C ATOM 404 OG1 THR A 27 14.047 0.890 -0.488 1.00 1.78 O ATOM 405 CG2 THR A 27 12.452 2.026 0.928 1.00 1.94 C ATOM 0 H THR A 27 10.385 0.308 0.858 1.00 0.63 H new ATOM 0 HA THR A 27 12.601 -1.257 -0.141 1.00 0.86 H new ATOM 0 HB THR A 27 12.026 1.040 -0.923 1.00 1.16 H new ATOM 0 HG1 THR A 27 14.558 0.249 0.048 1.00 1.78 H new ATOM 0 HG21 THR A 27 12.724 2.972 0.460 1.00 1.94 H new ATOM 0 HG22 THR A 27 11.402 2.054 1.220 1.00 1.94 H new ATOM 0 HG23 THR A 27 13.070 1.867 1.812 1.00 1.94 H new ATOM 413 N ALA A 28 12.272 -0.720 2.971 1.00 1.23 N ATOM 414 CA ALA A 28 12.829 -0.943 4.296 1.00 1.60 C ATOM 415 C ALA A 28 11.988 -1.941 5.082 1.00 2.16 C ATOM 416 O ALA A 28 12.506 -2.684 5.918 1.00 2.81 O ATOM 417 CB ALA A 28 12.937 0.370 5.055 1.00 2.17 C ATOM 0 H ALA A 28 11.259 -0.606 2.955 1.00 1.23 H new ATOM 0 HA ALA A 28 13.828 -1.361 4.176 1.00 1.60 H new ATOM 0 HB1 ALA A 28 13.356 0.185 6.044 1.00 2.17 H new ATOM 0 HB2 ALA A 28 13.586 1.054 4.508 1.00 2.17 H new ATOM 0 HB3 ALA A 28 11.947 0.814 5.157 1.00 2.17 H new ATOM 423 N GLN A 29 10.688 -1.948 4.818 1.00 2.71 N ATOM 424 CA GLN A 29 9.777 -2.840 5.513 1.00 3.78 C ATOM 425 C GLN A 29 9.476 -4.067 4.662 1.00 4.53 C ATOM 426 O GLN A 29 10.209 -5.065 4.785 1.00 5.09 O ATOM 427 CB GLN A 29 8.483 -2.100 5.878 1.00 4.25 C ATOM 428 CG GLN A 29 8.721 -0.834 6.689 1.00 4.90 C ATOM 429 CD GLN A 29 9.494 -1.097 7.970 1.00 5.67 C ATOM 430 OE1 GLN A 29 9.380 -2.162 8.578 1.00 6.36 O ATOM 431 NE2 GLN A 29 10.302 -0.133 8.380 1.00 5.91 N ATOM 432 OXT GLN A 29 8.511 -4.031 3.869 1.00 4.97 O ATOM 0 H GLN A 29 10.243 -1.344 4.127 1.00 2.71 H new ATOM 0 HA GLN A 29 10.253 -3.175 6.434 1.00 3.78 H new ATOM 0 HB2 GLN A 29 7.950 -1.842 4.963 1.00 4.25 H new ATOM 0 HB3 GLN A 29 7.837 -2.770 6.445 1.00 4.25 H new ATOM 0 HG2 GLN A 29 9.268 -0.114 6.080 1.00 4.90 H new ATOM 0 HG3 GLN A 29 7.762 -0.379 6.935 1.00 4.90 H new ATOM 0 HE21 GLN A 29 10.370 0.736 7.850 1.00 5.91 H new ATOM 0 HE22 GLN A 29 10.857 -0.258 9.226 1.00 5.91 H new TER 441 GLN A 29 HETATM 442 ZN ZN A 101 2.701 -3.978 1.019 1.00 0.34 ZN