USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 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 Set 1.1: A 17 ASN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Set 1.2: A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 1 HIS :FLIP no HE2:sc= 0.131 F(o=-0.58,f=0.13) USER MOD Single : A 1 HIS N :NH3+ 170:sc=-0.00205 (180deg=-0.131) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -12:sc= 1.11 USER MOD Single : A 12 LYS NZ :NH3+ -159:sc= 1.22 (180deg=0.531) USER MOD Single : A 21 GLN : amide:sc= -1.53! C(o=-1.5!,f=-1.8!) USER MOD Single : A 27 THR OG1 : rot 66:sc= 1.22 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -12.678 -2.019 4.585 1.00 3.19 N ATOM 2 CA HIS A 1 -11.732 -1.025 4.028 1.00 2.65 C ATOM 3 C HIS A 1 -10.815 -1.672 2.989 1.00 2.25 C ATOM 4 O HIS A 1 -9.652 -1.298 2.853 1.00 2.59 O ATOM 5 CB HIS A 1 -10.908 -0.364 5.155 1.00 3.09 C ATOM 6 CG HIS A 1 -10.041 -1.293 5.960 1.00 3.82 C ATOM 7 ND1 HIS A 1 -8.797 -1.771 5.723 1.00 4.55 N flip ATOM 8 CD2 HIS A 1 -10.416 -1.813 7.182 1.00 4.47 C flip ATOM 9 CE1 HIS A 1 -8.444 -2.556 6.788 1.00 5.41 C flip ATOM 10 NE2 HIS A 1 -9.440 -2.564 7.656 1.00 5.39 N flip ATOM 0 H1 HIS A 1 -13.173 -1.607 5.402 1.00 3.19 H new ATOM 0 H2 HIS A 1 -13.372 -2.284 3.857 1.00 3.19 H new ATOM 0 H3 HIS A 1 -12.154 -2.865 4.888 1.00 3.19 H new ATOM 0 HA HIS A 1 -12.310 -0.246 3.530 1.00 2.65 H new ATOM 0 HB2 HIS A 1 -10.273 0.404 4.713 1.00 3.09 H new ATOM 0 HB3 HIS A 1 -11.595 0.142 5.834 1.00 3.09 H new ATOM 0 HD1 HIS A 1 -8.226 -1.581 4.900 1.00 4.55 H new ATOM 0 HD2 HIS A 1 -11.361 -1.633 7.674 1.00 4.47 H new ATOM 0 HE1 HIS A 1 -7.507 -3.081 6.900 1.00 5.41 H new ATOM 21 N ILE A 2 -11.347 -2.633 2.240 1.00 1.94 N ATOM 22 CA ILE A 2 -10.557 -3.342 1.239 1.00 1.74 C ATOM 23 C ILE A 2 -10.703 -2.685 -0.136 1.00 1.32 C ATOM 24 O ILE A 2 -10.904 -3.354 -1.148 1.00 1.66 O ATOM 25 CB ILE A 2 -10.953 -4.837 1.151 1.00 2.25 C ATOM 26 CG1 ILE A 2 -12.425 -5.000 0.762 1.00 2.50 C ATOM 27 CG2 ILE A 2 -10.677 -5.529 2.478 1.00 3.02 C ATOM 28 CD1 ILE A 2 -12.822 -6.435 0.489 1.00 2.80 C ATOM 0 H ILE A 2 -12.318 -2.938 2.307 1.00 1.94 H new ATOM 0 HA ILE A 2 -9.515 -3.284 1.553 1.00 1.74 H new ATOM 0 HB ILE A 2 -10.348 -5.303 0.373 1.00 2.25 H new ATOM 0 HG12 ILE A 2 -13.050 -4.604 1.563 1.00 2.50 H new ATOM 0 HG13 ILE A 2 -12.627 -4.400 -0.126 1.00 2.50 H new ATOM 0 HG21 ILE A 2 -10.959 -6.580 2.406 1.00 3.02 H new ATOM 0 HG22 ILE A 2 -9.616 -5.453 2.714 1.00 3.02 H new ATOM 0 HG23 ILE A 2 -11.259 -5.051 3.266 1.00 3.02 H new ATOM 0 HD11 ILE A 2 -13.877 -6.476 0.219 1.00 2.80 H new ATOM 0 HD12 ILE A 2 -12.222 -6.829 -0.332 1.00 2.80 H new ATOM 0 HD13 ILE A 2 -12.653 -7.036 1.383 1.00 2.80 H new ATOM 40 N LEU A 3 -10.588 -1.366 -0.162 1.00 1.06 N ATOM 41 CA LEU A 3 -10.769 -0.612 -1.392 1.00 1.17 C ATOM 42 C LEU A 3 -9.508 -0.710 -2.244 1.00 0.96 C ATOM 43 O LEU A 3 -9.552 -1.132 -3.402 1.00 1.32 O ATOM 44 CB LEU A 3 -11.088 0.855 -1.064 1.00 1.68 C ATOM 45 CG LEU A 3 -11.835 1.648 -2.150 1.00 2.13 C ATOM 46 CD1 LEU A 3 -10.955 1.891 -3.364 1.00 2.91 C ATOM 47 CD2 LEU A 3 -13.103 0.915 -2.557 1.00 2.44 C ATOM 0 H LEU A 3 -10.370 -0.796 0.655 1.00 1.06 H new ATOM 0 HA LEU A 3 -11.604 -1.030 -1.954 1.00 1.17 H new ATOM 0 HB2 LEU A 3 -11.683 0.880 -0.151 1.00 1.68 H new ATOM 0 HB3 LEU A 3 -10.151 1.369 -0.848 1.00 1.68 H new ATOM 0 HG LEU A 3 -12.102 2.618 -1.732 1.00 2.13 H new ATOM 0 HD11 LEU A 3 -11.514 2.454 -4.112 1.00 2.91 H new ATOM 0 HD12 LEU A 3 -10.073 2.459 -3.067 1.00 2.91 H new ATOM 0 HD13 LEU A 3 -10.645 0.935 -3.786 1.00 2.91 H new ATOM 0 HD21 LEU A 3 -13.623 1.486 -3.326 1.00 2.44 H new ATOM 0 HD22 LEU A 3 -12.845 -0.069 -2.948 1.00 2.44 H new ATOM 0 HD23 LEU A 3 -13.752 0.801 -1.689 1.00 2.44 H new ATOM 59 N TYR A 4 -8.387 -0.323 -1.662 1.00 0.65 N ATOM 60 CA TYR A 4 -7.111 -0.383 -2.356 1.00 0.52 C ATOM 61 C TYR A 4 -6.251 -1.495 -1.786 1.00 0.49 C ATOM 62 O TYR A 4 -6.332 -1.804 -0.600 1.00 0.78 O ATOM 63 CB TYR A 4 -6.383 0.954 -2.270 1.00 0.71 C ATOM 64 CG TYR A 4 -6.969 2.002 -3.179 1.00 0.99 C ATOM 65 CD1 TYR A 4 -6.899 1.875 -4.557 1.00 1.14 C ATOM 66 CD2 TYR A 4 -7.585 3.130 -2.652 1.00 1.32 C ATOM 67 CE1 TYR A 4 -7.430 2.842 -5.389 1.00 1.50 C ATOM 68 CE2 TYR A 4 -8.118 4.100 -3.473 1.00 1.64 C ATOM 69 CZ TYR A 4 -8.063 3.914 -4.872 1.00 1.70 C ATOM 70 OH TYR A 4 -8.566 4.925 -5.664 1.00 2.08 O ATOM 0 H TYR A 4 -8.333 0.037 -0.709 1.00 0.65 H new ATOM 0 HA TYR A 4 -7.304 -0.597 -3.407 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -6.415 1.314 -1.242 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -5.333 0.807 -2.523 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -6.422 1.007 -4.987 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -7.647 3.249 -1.580 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -7.337 2.738 -6.460 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -8.570 4.987 -3.054 1.00 1.64 H new ATOM 0 HH TYR A 4 -8.987 5.606 -5.098 1.00 2.08 H new ATOM 80 N ALA A 5 -5.433 -2.098 -2.630 1.00 0.32 N ATOM 81 CA ALA A 5 -4.617 -3.218 -2.203 1.00 0.28 C ATOM 82 C ALA A 5 -3.162 -3.062 -2.631 1.00 0.24 C ATOM 83 O ALA A 5 -2.860 -2.850 -3.807 1.00 0.35 O ATOM 84 CB ALA A 5 -5.192 -4.518 -2.743 1.00 0.33 C ATOM 0 H ALA A 5 -5.317 -1.833 -3.608 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.633 -3.241 -1.113 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.572 -5.353 -2.417 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.207 -4.651 -2.367 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.210 -4.483 -3.832 1.00 0.33 H new ATOM 90 N CYS A 6 -2.273 -3.151 -1.655 1.00 0.18 N ATOM 91 CA CYS A 6 -0.847 -3.245 -1.914 1.00 0.19 C ATOM 92 C CYS A 6 -0.517 -4.693 -2.264 1.00 0.20 C ATOM 93 O CYS A 6 -0.681 -5.591 -1.434 1.00 0.24 O ATOM 94 CB CYS A 6 -0.064 -2.791 -0.684 1.00 0.22 C ATOM 95 SG CYS A 6 1.733 -2.886 -0.855 1.00 0.37 S ATOM 0 H CYS A 6 -2.519 -3.160 -0.665 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.568 -2.598 -2.746 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.340 -1.762 -0.454 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.367 -3.400 0.168 1.00 0.22 H new ATOM 100 N ASP A 7 -0.069 -4.913 -3.494 1.00 0.36 N ATOM 101 CA ASP A 7 0.125 -6.263 -4.021 1.00 0.49 C ATOM 102 C ASP A 7 1.207 -7.029 -3.250 1.00 0.48 C ATOM 103 O ASP A 7 2.031 -6.426 -2.568 1.00 0.45 O ATOM 104 CB ASP A 7 0.474 -6.187 -5.515 1.00 0.69 C ATOM 105 CG ASP A 7 0.614 -7.552 -6.163 1.00 1.30 C ATOM 106 OD1 ASP A 7 1.616 -7.773 -6.872 1.00 1.65 O ATOM 107 OD2 ASP A 7 -0.274 -8.409 -5.958 1.00 2.05 O ATOM 0 H ASP A 7 0.169 -4.170 -4.151 1.00 0.36 H new ATOM 0 HA ASP A 7 -0.807 -6.814 -3.894 1.00 0.49 H new ATOM 0 HB2 ASP A 7 -0.300 -5.622 -6.035 1.00 0.69 H new ATOM 0 HB3 ASP A 7 1.407 -5.636 -5.637 1.00 0.69 H new ATOM 112 N SER A 8 1.143 -8.360 -3.351 1.00 0.58 N ATOM 113 CA SER A 8 2.085 -9.315 -2.732 1.00 0.64 C ATOM 114 C SER A 8 1.921 -9.427 -1.211 1.00 0.68 C ATOM 115 O SER A 8 2.073 -10.514 -0.656 1.00 1.11 O ATOM 116 CB SER A 8 3.557 -9.044 -3.117 1.00 0.69 C ATOM 117 OG SER A 8 4.079 -7.862 -2.529 1.00 1.41 O ATOM 0 H SER A 8 0.409 -8.826 -3.885 1.00 0.58 H new ATOM 0 HA SER A 8 1.816 -10.285 -3.151 1.00 0.64 H new ATOM 0 HB2 SER A 8 4.168 -9.894 -2.813 1.00 0.69 H new ATOM 0 HB3 SER A 8 3.634 -8.968 -4.202 1.00 0.69 H new ATOM 0 HG SER A 8 3.347 -7.338 -2.142 1.00 1.41 H new ATOM 123 N CYS A 9 1.622 -8.330 -0.534 1.00 0.36 N ATOM 124 CA CYS A 9 1.389 -8.377 0.909 1.00 0.38 C ATOM 125 C CYS A 9 -0.106 -8.358 1.214 1.00 0.37 C ATOM 126 O CYS A 9 -0.556 -8.885 2.232 1.00 0.49 O ATOM 127 CB CYS A 9 2.100 -7.210 1.585 1.00 0.39 C ATOM 128 SG CYS A 9 2.899 -6.117 0.406 1.00 0.72 S ATOM 0 H CYS A 9 1.534 -7.403 -0.951 1.00 0.36 H new ATOM 0 HA CYS A 9 1.796 -9.308 1.304 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.380 -6.641 2.173 1.00 0.39 H new ATOM 0 HB3 CYS A 9 2.845 -7.596 2.281 1.00 0.39 H new ATOM 133 N GLY A 10 -0.871 -7.750 0.312 1.00 0.32 N ATOM 134 CA GLY A 10 -2.316 -7.756 0.427 1.00 0.34 C ATOM 135 C GLY A 10 -2.843 -6.656 1.326 1.00 0.34 C ATOM 136 O GLY A 10 -3.959 -6.756 1.844 1.00 0.62 O ATOM 0 H GLY A 10 -0.511 -7.250 -0.501 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.754 -7.648 -0.565 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.640 -8.722 0.815 1.00 0.34 H new ATOM 140 N ASP A 11 -2.055 -5.601 1.496 1.00 0.17 N ATOM 141 CA ASP A 11 -2.411 -4.509 2.399 1.00 0.23 C ATOM 142 C ASP A 11 -3.630 -3.759 1.872 1.00 0.26 C ATOM 143 O ASP A 11 -3.630 -3.289 0.737 1.00 0.47 O ATOM 144 CB ASP A 11 -1.243 -3.537 2.554 1.00 0.33 C ATOM 145 CG ASP A 11 0.075 -4.227 2.851 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.343 -4.517 4.042 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.831 -4.518 1.905 1.00 1.24 O ATOM 0 H ASP A 11 -1.162 -5.477 1.019 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.647 -4.939 3.372 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -1.142 -2.953 1.639 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.467 -2.835 3.357 1.00 0.33 H new ATOM 152 N LYS A 12 -4.666 -3.653 2.693 1.00 0.30 N ATOM 153 CA LYS A 12 -5.915 -3.025 2.268 1.00 0.35 C ATOM 154 C LYS A 12 -6.019 -1.583 2.764 1.00 0.28 C ATOM 155 O LYS A 12 -6.254 -1.338 3.947 1.00 0.34 O ATOM 156 CB LYS A 12 -7.116 -3.832 2.773 1.00 0.52 C ATOM 157 CG LYS A 12 -7.145 -5.268 2.275 1.00 0.84 C ATOM 158 CD LYS A 12 -7.054 -5.339 0.761 1.00 1.06 C ATOM 159 CE LYS A 12 -7.260 -6.756 0.249 1.00 1.53 C ATOM 160 NZ LYS A 12 -6.368 -7.739 0.920 1.00 2.22 N ATOM 0 H LYS A 12 -4.669 -3.992 3.655 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.919 -3.010 1.178 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.107 -3.836 3.863 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -8.034 -3.332 2.464 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -6.317 -5.823 2.716 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -8.064 -5.750 2.607 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -7.803 -4.681 0.321 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -6.079 -4.974 0.438 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -8.299 -7.048 0.404 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -7.079 -6.781 -0.826 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -6.277 -8.587 0.325 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -5.430 -7.315 1.064 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -6.773 -8.003 1.841 1.00 2.22 H new ATOM 174 N PHE A 13 -5.819 -0.640 1.855 1.00 0.25 N ATOM 175 CA PHE A 13 -5.955 0.781 2.165 1.00 0.25 C ATOM 176 C PHE A 13 -7.273 1.332 1.627 1.00 0.26 C ATOM 177 O PHE A 13 -7.991 0.653 0.892 1.00 0.41 O ATOM 178 CB PHE A 13 -4.786 1.565 1.566 1.00 0.32 C ATOM 179 CG PHE A 13 -3.461 1.187 2.155 1.00 0.34 C ATOM 180 CD1 PHE A 13 -3.050 1.715 3.368 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.623 0.309 1.490 1.00 0.37 C ATOM 182 CE1 PHE A 13 -1.827 1.374 3.902 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.399 -0.036 2.023 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.018 0.482 3.258 1.00 0.44 C ATOM 0 H PHE A 13 -5.560 -0.833 0.888 1.00 0.25 H new ATOM 0 HA PHE A 13 -5.948 0.894 3.249 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.759 1.399 0.489 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.954 2.631 1.720 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.694 2.400 3.900 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.931 -0.110 0.544 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.506 1.814 4.835 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.741 -0.703 1.486 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.083 0.179 3.706 1.00 0.44 H new ATOM 194 N LEU A 14 -7.588 2.564 2.005 1.00 0.28 N ATOM 195 CA LEU A 14 -8.741 3.266 1.457 1.00 0.37 C ATOM 196 C LEU A 14 -8.263 4.420 0.576 1.00 0.33 C ATOM 197 O LEU A 14 -9.051 5.079 -0.101 1.00 0.52 O ATOM 198 CB LEU A 14 -9.631 3.796 2.590 1.00 0.57 C ATOM 199 CG LEU A 14 -10.920 4.492 2.140 1.00 1.15 C ATOM 200 CD1 LEU A 14 -11.864 3.499 1.481 1.00 1.91 C ATOM 201 CD2 LEU A 14 -11.600 5.179 3.314 1.00 1.81 C ATOM 0 H LEU A 14 -7.058 3.100 2.692 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.328 2.573 0.854 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -9.896 2.963 3.241 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -9.049 4.497 3.189 1.00 0.57 H new ATOM 0 HG LEU A 14 -10.656 5.253 1.406 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -12.773 4.013 1.169 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -11.379 3.059 0.610 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -12.118 2.712 2.191 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -12.513 5.666 2.971 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -11.848 4.439 4.075 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -10.928 5.925 3.738 1.00 1.81 H new ATOM 213 N ASP A 15 -6.957 4.649 0.593 1.00 0.32 N ATOM 214 CA ASP A 15 -6.354 5.752 -0.147 1.00 0.36 C ATOM 215 C ASP A 15 -5.279 5.229 -1.080 1.00 0.23 C ATOM 216 O ASP A 15 -4.692 4.176 -0.836 1.00 0.25 O ATOM 217 CB ASP A 15 -5.734 6.771 0.815 1.00 0.58 C ATOM 218 CG ASP A 15 -6.759 7.426 1.713 1.00 1.13 C ATOM 219 OD1 ASP A 15 -6.995 6.912 2.829 1.00 1.54 O ATOM 220 OD2 ASP A 15 -7.327 8.459 1.311 1.00 2.03 O ATOM 0 H ASP A 15 -6.289 4.081 1.115 1.00 0.32 H new ATOM 0 HA ASP A 15 -7.137 6.240 -0.728 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -4.984 6.274 1.430 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -5.217 7.539 0.240 1.00 0.58 H new ATOM 225 N ALA A 16 -5.015 5.976 -2.139 1.00 0.25 N ATOM 226 CA ALA A 16 -4.001 5.595 -3.105 1.00 0.28 C ATOM 227 C ALA A 16 -2.690 6.225 -2.688 1.00 0.21 C ATOM 228 O ALA A 16 -1.618 5.653 -2.839 1.00 0.23 O ATOM 229 CB ALA A 16 -4.400 6.034 -4.505 1.00 0.45 C ATOM 0 H ALA A 16 -5.491 6.853 -2.351 1.00 0.25 H new ATOM 0 HA ALA A 16 -3.895 4.510 -3.128 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -3.626 5.739 -5.213 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.343 5.561 -4.780 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.517 7.117 -4.527 1.00 0.45 H new ATOM 235 N ASN A 17 -2.819 7.414 -2.134 1.00 0.22 N ATOM 236 CA ASN A 17 -1.708 8.138 -1.552 1.00 0.28 C ATOM 237 C ASN A 17 -0.967 7.275 -0.535 1.00 0.24 C ATOM 238 O ASN A 17 0.255 7.131 -0.592 1.00 0.28 O ATOM 239 CB ASN A 17 -2.253 9.398 -0.884 1.00 0.39 C ATOM 240 CG ASN A 17 -1.228 10.089 -0.007 1.00 0.59 C ATOM 241 OD1 ASN A 17 -1.177 9.863 1.204 1.00 1.06 O ATOM 242 ND2 ASN A 17 -0.394 10.920 -0.609 1.00 1.45 N ATOM 0 H ASN A 17 -3.708 7.910 -2.075 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.997 8.405 -2.334 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.594 10.092 -1.652 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -3.123 9.137 -0.281 1.00 0.39 H new ATOM 0 HD21 ASN A 17 0.325 11.401 -0.069 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -0.470 11.080 -1.614 1.00 1.45 H new ATOM 249 N SER A 18 -1.722 6.676 0.376 1.00 0.20 N ATOM 250 CA SER A 18 -1.141 5.846 1.422 1.00 0.20 C ATOM 251 C SER A 18 -0.730 4.489 0.867 1.00 0.17 C ATOM 252 O SER A 18 0.061 3.773 1.474 1.00 0.24 O ATOM 253 CB SER A 18 -2.141 5.678 2.563 1.00 0.26 C ATOM 254 OG SER A 18 -2.570 6.942 3.042 1.00 1.05 O ATOM 0 H SER A 18 -2.739 6.750 0.412 1.00 0.20 H new ATOM 0 HA SER A 18 -0.247 6.338 1.804 1.00 0.20 H new ATOM 0 HB2 SER A 18 -3.001 5.103 2.219 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.683 5.112 3.374 1.00 0.26 H new ATOM 0 HG SER A 18 -3.212 6.815 3.772 1.00 1.05 H new ATOM 260 N LEU A 19 -1.266 4.149 -0.293 1.00 0.15 N ATOM 261 CA LEU A 19 -0.906 2.914 -0.970 1.00 0.16 C ATOM 262 C LEU A 19 0.490 3.054 -1.547 1.00 0.13 C ATOM 263 O LEU A 19 1.407 2.326 -1.184 1.00 0.13 O ATOM 264 CB LEU A 19 -1.890 2.647 -2.111 1.00 0.25 C ATOM 265 CG LEU A 19 -2.051 1.189 -2.542 1.00 0.24 C ATOM 266 CD1 LEU A 19 -3.056 1.089 -3.676 1.00 0.78 C ATOM 267 CD2 LEU A 19 -0.727 0.566 -2.964 1.00 0.87 C ATOM 0 H LEU A 19 -1.956 4.714 -0.788 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.938 2.088 -0.259 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -2.868 3.026 -1.814 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -1.573 3.227 -2.978 1.00 0.25 H new ATOM 0 HG LEU A 19 -2.415 0.632 -1.679 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -3.164 0.047 -3.976 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -4.020 1.472 -3.342 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -2.706 1.676 -4.525 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -0.891 -0.470 -3.262 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.314 1.124 -3.804 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -0.028 0.597 -2.129 1.00 0.87 H new ATOM 279 N ALA A 20 0.612 4.011 -2.448 1.00 0.17 N ATOM 280 CA ALA A 20 1.868 4.304 -3.137 1.00 0.20 C ATOM 281 C ALA A 20 3.023 4.542 -2.167 1.00 0.17 C ATOM 282 O ALA A 20 4.116 4.019 -2.371 1.00 0.20 O ATOM 283 CB ALA A 20 1.697 5.503 -4.055 1.00 0.26 C ATOM 0 H ALA A 20 -0.160 4.615 -2.729 1.00 0.17 H new ATOM 0 HA ALA A 20 2.122 3.425 -3.730 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.639 5.711 -4.562 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.927 5.287 -4.795 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.402 6.372 -3.467 1.00 0.26 H new ATOM 289 N GLN A 21 2.793 5.325 -1.115 1.00 0.16 N ATOM 290 CA GLN A 21 3.841 5.580 -0.131 1.00 0.18 C ATOM 291 C GLN A 21 4.211 4.278 0.575 1.00 0.13 C ATOM 292 O GLN A 21 5.341 4.093 1.023 1.00 0.15 O ATOM 293 CB GLN A 21 3.393 6.605 0.913 1.00 0.25 C ATOM 294 CG GLN A 21 2.460 6.016 1.954 1.00 0.27 C ATOM 295 CD GLN A 21 2.222 6.938 3.132 1.00 0.60 C ATOM 296 OE1 GLN A 21 1.140 6.941 3.718 1.00 1.29 O ATOM 297 NE2 GLN A 21 3.237 7.704 3.510 1.00 1.31 N ATOM 0 H GLN A 21 1.904 5.787 -0.924 1.00 0.16 H new ATOM 0 HA GLN A 21 4.705 5.982 -0.660 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.271 7.017 1.411 1.00 0.25 H new ATOM 0 HB3 GLN A 21 2.893 7.433 0.411 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.504 5.782 1.485 1.00 0.27 H new ATOM 0 HG3 GLN A 21 2.876 5.076 2.315 1.00 0.27 H new ATOM 0 HE21 GLN A 21 4.118 7.672 2.997 1.00 1.31 H new ATOM 0 HE22 GLN A 21 3.136 8.325 4.313 1.00 1.31 H new ATOM 306 N HIS A 22 3.245 3.375 0.653 1.00 0.10 N ATOM 307 CA HIS A 22 3.428 2.112 1.337 1.00 0.10 C ATOM 308 C HIS A 22 4.240 1.153 0.472 1.00 0.10 C ATOM 309 O HIS A 22 5.069 0.406 0.976 1.00 0.12 O ATOM 310 CB HIS A 22 2.069 1.515 1.715 1.00 0.12 C ATOM 311 CG HIS A 22 2.130 0.094 2.165 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.380 -0.304 3.456 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.964 -1.035 1.447 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.365 -1.639 3.483 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.113 -2.139 2.279 1.00 0.21 N ATOM 0 H HIS A 22 2.318 3.500 0.245 1.00 0.10 H new ATOM 0 HA HIS A 22 3.987 2.282 2.257 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.628 2.117 2.509 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.402 1.584 0.855 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.547 0.311 4.252 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.749 -1.076 0.389 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.535 -2.234 4.368 1.00 0.21 H new ATOM 323 N VAL A 23 4.020 1.175 -0.831 1.00 0.13 N ATOM 324 CA VAL A 23 4.860 0.389 -1.724 1.00 0.18 C ATOM 325 C VAL A 23 6.281 0.936 -1.688 1.00 0.19 C ATOM 326 O VAL A 23 7.250 0.227 -1.971 1.00 0.23 O ATOM 327 CB VAL A 23 4.349 0.346 -3.181 1.00 0.23 C ATOM 328 CG1 VAL A 23 4.050 -1.083 -3.587 1.00 0.30 C ATOM 329 CG2 VAL A 23 3.113 1.198 -3.370 1.00 0.21 C ATOM 0 H VAL A 23 3.285 1.714 -1.289 1.00 0.13 H new ATOM 0 HA VAL A 23 4.830 -0.639 -1.362 1.00 0.18 H new ATOM 0 HB VAL A 23 5.137 0.752 -3.816 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.690 -1.101 -4.616 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.958 -1.681 -3.509 1.00 0.30 H new ATOM 0 HG13 VAL A 23 3.286 -1.496 -2.928 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.786 1.140 -4.408 1.00 0.21 H new ATOM 0 HG22 VAL A 23 2.318 0.835 -2.719 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.343 2.234 -3.119 1.00 0.21 H new ATOM 339 N ARG A 24 6.393 2.198 -1.292 1.00 0.18 N ATOM 340 CA ARG A 24 7.686 2.831 -1.103 1.00 0.21 C ATOM 341 C ARG A 24 8.317 2.383 0.195 1.00 0.18 C ATOM 342 O ARG A 24 9.527 2.201 0.250 1.00 0.22 O ATOM 343 CB ARG A 24 7.567 4.344 -1.093 1.00 0.26 C ATOM 344 CG ARG A 24 7.025 4.900 -2.395 1.00 0.33 C ATOM 345 CD ARG A 24 7.006 6.415 -2.412 1.00 0.85 C ATOM 346 NE ARG A 24 6.464 6.922 -3.671 1.00 1.65 N ATOM 347 CZ ARG A 24 6.747 8.119 -4.183 1.00 2.54 C ATOM 348 NH1 ARG A 24 7.577 8.936 -3.551 1.00 2.86 N ATOM 349 NH2 ARG A 24 6.196 8.492 -5.331 1.00 3.52 N ATOM 0 H ARG A 24 5.596 2.804 -1.095 1.00 0.18 H new ATOM 0 HA ARG A 24 8.314 2.530 -1.941 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.914 4.647 -0.274 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.547 4.780 -0.897 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.634 4.538 -3.223 1.00 0.33 H new ATOM 0 HG3 ARG A 24 6.014 4.525 -2.554 1.00 0.33 H new ATOM 0 HD2 ARG A 24 6.406 6.783 -1.580 1.00 0.85 H new ATOM 0 HD3 ARG A 24 8.017 6.796 -2.269 1.00 0.85 H new ATOM 0 HE ARG A 24 5.827 6.320 -4.192 1.00 1.65 H new ATOM 0 HH11 ARG A 24 8.002 8.649 -2.669 1.00 2.86 H new ATOM 0 HH12 ARG A 24 7.791 9.852 -3.946 1.00 2.86 H new ATOM 0 HH21 ARG A 24 5.558 7.863 -5.819 1.00 3.52 H new ATOM 0 HH22 ARG A 24 6.410 9.408 -5.726 1.00 3.52 H new ATOM 363 N ILE A 25 7.517 2.213 1.254 1.00 0.16 N ATOM 364 CA ILE A 25 8.089 1.732 2.504 1.00 0.21 C ATOM 365 C ILE A 25 8.684 0.333 2.303 1.00 0.25 C ATOM 366 O ILE A 25 9.599 -0.073 3.021 1.00 0.35 O ATOM 367 CB ILE A 25 7.101 1.709 3.703 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.141 0.523 3.606 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.331 3.017 3.783 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.332 0.280 4.861 1.00 0.32 C ATOM 0 H ILE A 25 6.513 2.394 1.269 1.00 0.16 H new ATOM 0 HA ILE A 25 8.863 2.453 2.767 1.00 0.21 H new ATOM 0 HB ILE A 25 7.683 1.593 4.617 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.458 0.689 2.773 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.713 -0.376 3.375 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.644 2.983 4.628 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.030 3.843 3.916 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.767 3.164 2.862 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.676 -0.578 4.711 1.00 0.32 H new ATOM 0 HD12 ILE A 25 6.005 0.081 5.695 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.731 1.162 5.083 1.00 0.32 H new ATOM 382 N HIS A 26 8.159 -0.393 1.311 1.00 0.25 N ATOM 383 CA HIS A 26 8.701 -1.696 0.933 1.00 0.34 C ATOM 384 C HIS A 26 9.992 -1.529 0.139 1.00 0.49 C ATOM 385 O HIS A 26 10.961 -2.263 0.339 1.00 0.65 O ATOM 386 CB HIS A 26 7.699 -2.490 0.080 1.00 0.34 C ATOM 387 CG HIS A 26 6.457 -2.917 0.799 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.444 -3.806 1.855 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.160 -2.568 0.589 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.169 -3.965 2.239 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.363 -3.232 1.509 1.00 0.40 N ATOM 0 H HIS A 26 7.357 -0.097 0.755 1.00 0.25 H new ATOM 0 HA HIS A 26 8.900 -2.243 1.855 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.413 -1.882 -0.778 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.199 -3.377 -0.310 1.00 0.34 H new ATOM 0 HD1 HIS A 26 7.258 -4.260 2.269 1.00 0.32 H new ATOM 0 HD2 HIS A 26 4.808 -1.885 -0.170 1.00 0.35 H new ATOM 0 HE1 HIS A 26 4.848 -4.611 3.043 1.00 0.36 H new ATOM 399 N THR A 27 9.991 -0.560 -0.768 1.00 0.63 N ATOM 400 CA THR A 27 11.119 -0.344 -1.663 1.00 0.86 C ATOM 401 C THR A 27 12.303 0.272 -0.917 1.00 1.02 C ATOM 402 O THR A 27 13.429 -0.217 -1.018 1.00 1.20 O ATOM 403 CB THR A 27 10.726 0.566 -2.847 1.00 1.16 C ATOM 404 OG1 THR A 27 9.525 0.078 -3.466 1.00 1.78 O ATOM 405 CG2 THR A 27 11.839 0.625 -3.882 1.00 1.94 C ATOM 0 H THR A 27 9.217 0.091 -0.903 1.00 0.63 H new ATOM 0 HA THR A 27 11.413 -1.319 -2.051 1.00 0.86 H new ATOM 0 HB THR A 27 10.557 1.570 -2.458 1.00 1.16 H new ATOM 0 HG1 THR A 27 8.776 0.162 -2.839 1.00 1.78 H new ATOM 0 HG21 THR A 27 11.536 1.272 -4.705 1.00 1.94 H new ATOM 0 HG22 THR A 27 12.743 1.022 -3.421 1.00 1.94 H new ATOM 0 HG23 THR A 27 12.036 -0.377 -4.262 1.00 1.94 H new ATOM 413 N ALA A 28 12.015 1.338 -0.164 1.00 1.23 N ATOM 414 CA ALA A 28 13.005 2.046 0.651 1.00 1.60 C ATOM 415 C ALA A 28 14.073 2.719 -0.206 1.00 2.16 C ATOM 416 O ALA A 28 14.013 3.925 -0.449 1.00 2.81 O ATOM 417 CB ALA A 28 13.637 1.113 1.674 1.00 2.17 C ATOM 0 H ALA A 28 11.078 1.737 -0.103 1.00 1.23 H new ATOM 0 HA ALA A 28 12.477 2.834 1.187 1.00 1.60 H new ATOM 0 HB1 ALA A 28 14.368 1.664 2.266 1.00 2.17 H new ATOM 0 HB2 ALA A 28 12.863 0.716 2.331 1.00 2.17 H new ATOM 0 HB3 ALA A 28 14.133 0.290 1.159 1.00 2.17 H new ATOM 423 N GLN A 29 15.040 1.941 -0.666 1.00 2.71 N ATOM 424 CA GLN A 29 16.121 2.461 -1.484 1.00 3.78 C ATOM 425 C GLN A 29 16.190 1.694 -2.800 1.00 4.53 C ATOM 426 O GLN A 29 16.868 0.648 -2.851 1.00 5.09 O ATOM 427 CB GLN A 29 17.449 2.355 -0.727 1.00 4.25 C ATOM 428 CG GLN A 29 18.642 2.910 -1.489 1.00 4.90 C ATOM 429 CD GLN A 29 19.947 2.711 -0.744 1.00 5.67 C ATOM 430 OE1 GLN A 29 20.612 1.686 -0.892 1.00 6.36 O ATOM 431 NE2 GLN A 29 20.330 3.693 0.053 1.00 5.91 N ATOM 432 OXT GLN A 29 15.543 2.126 -3.773 1.00 4.97 O ATOM 0 H GLN A 29 15.097 0.939 -0.484 1.00 2.71 H new ATOM 0 HA GLN A 29 15.932 3.512 -1.704 1.00 3.78 H new ATOM 0 HB2 GLN A 29 17.358 2.885 0.221 1.00 4.25 H new ATOM 0 HB3 GLN A 29 17.638 1.308 -0.490 1.00 4.25 H new ATOM 0 HG2 GLN A 29 18.705 2.425 -2.463 1.00 4.90 H new ATOM 0 HG3 GLN A 29 18.490 3.974 -1.672 1.00 4.90 H new ATOM 0 HE21 GLN A 29 19.751 4.527 0.149 1.00 5.91 H new ATOM 0 HE22 GLN A 29 21.205 3.617 0.572 1.00 5.91 H new TER 441 GLN A 29 HETATM 442 ZN ZN A 101 2.545 -3.933 1.035 1.00 0.34 ZN