USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=4 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 X(o=0,f=-0.034) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0241 X(o=-0.024,f=0) USER MOD Single : A 18 SER OG : rot 75:sc= 1.23 USER MOD Single : A 21 GLN : amide:sc= -0.598 K(o=-0.6,f=-3.3!) USER MOD Single : A 27 THR OG1 : rot 86:sc= 1.29 USER MOD Single : A 29 GLN : amide:sc= -0.844 K(o=-0.84,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -15.649 -0.147 -0.576 1.00 3.19 N ATOM 2 CA HIS A 1 -15.086 -0.306 0.787 1.00 2.65 C ATOM 3 C HIS A 1 -13.561 -0.215 0.750 1.00 2.25 C ATOM 4 O HIS A 1 -12.969 0.592 1.458 1.00 2.59 O ATOM 5 CB HIS A 1 -15.521 -1.645 1.404 1.00 3.09 C ATOM 6 CG HIS A 1 -14.971 -1.892 2.780 1.00 3.82 C ATOM 7 ND1 HIS A 1 -14.387 -3.085 3.147 1.00 4.55 N ATOM 8 CD2 HIS A 1 -14.925 -1.101 3.881 1.00 4.47 C ATOM 9 CE1 HIS A 1 -14.003 -3.017 4.409 1.00 5.41 C ATOM 10 NE2 HIS A 1 -14.318 -1.826 4.877 1.00 5.39 N ATOM 0 H1 HIS A 1 -16.686 -0.211 -0.533 1.00 3.19 H new ATOM 0 H2 HIS A 1 -15.375 0.781 -0.959 1.00 3.19 H new ATOM 0 H3 HIS A 1 -15.281 -0.899 -1.194 1.00 3.19 H new ATOM 0 HA HIS A 1 -15.471 0.502 1.409 1.00 2.65 H new ATOM 0 HB2 HIS A 1 -16.610 -1.676 1.448 1.00 3.09 H new ATOM 0 HB3 HIS A 1 -15.205 -2.455 0.747 1.00 3.09 H new ATOM 0 HD2 HIS A 1 -15.296 -0.090 3.960 1.00 4.47 H new ATOM 0 HE1 HIS A 1 -13.514 -3.804 4.963 1.00 5.41 H new ATOM 0 HE2 HIS A 1 -14.140 -1.496 5.826 1.00 5.39 H new ATOM 21 N ILE A 2 -12.933 -1.046 -0.072 1.00 1.94 N ATOM 22 CA ILE A 2 -11.481 -1.059 -0.187 1.00 1.74 C ATOM 23 C ILE A 2 -11.066 -0.967 -1.652 1.00 1.32 C ATOM 24 O ILE A 2 -11.308 -1.884 -2.441 1.00 1.66 O ATOM 25 CB ILE A 2 -10.870 -2.322 0.464 1.00 2.25 C ATOM 26 CG1 ILE A 2 -11.633 -3.583 0.032 1.00 2.50 C ATOM 27 CG2 ILE A 2 -10.869 -2.183 1.980 1.00 3.02 C ATOM 28 CD1 ILE A 2 -11.080 -4.863 0.624 1.00 2.80 C ATOM 0 H ILE A 2 -13.408 -1.722 -0.670 1.00 1.94 H new ATOM 0 HA ILE A 2 -11.098 -0.190 0.348 1.00 1.74 H new ATOM 0 HB ILE A 2 -9.839 -2.422 0.124 1.00 2.25 H new ATOM 0 HG12 ILE A 2 -12.679 -3.481 0.322 1.00 2.50 H new ATOM 0 HG13 ILE A 2 -11.610 -3.656 -1.055 1.00 2.50 H new ATOM 0 HG21 ILE A 2 -10.437 -3.078 2.427 1.00 3.02 H new ATOM 0 HG22 ILE A 2 -10.278 -1.313 2.265 1.00 3.02 H new ATOM 0 HG23 ILE A 2 -11.892 -2.058 2.335 1.00 3.02 H new ATOM 0 HD11 ILE A 2 -11.670 -5.710 0.274 1.00 2.80 H new ATOM 0 HD12 ILE A 2 -10.043 -4.989 0.313 1.00 2.80 H new ATOM 0 HD13 ILE A 2 -11.129 -4.812 1.712 1.00 2.80 H new ATOM 40 N LEU A 3 -10.465 0.155 -2.015 1.00 1.06 N ATOM 41 CA LEU A 3 -10.126 0.419 -3.407 1.00 1.17 C ATOM 42 C LEU A 3 -8.731 -0.094 -3.760 1.00 0.96 C ATOM 43 O LEU A 3 -8.592 -1.046 -4.533 1.00 1.32 O ATOM 44 CB LEU A 3 -10.239 1.918 -3.702 1.00 1.68 C ATOM 45 CG LEU A 3 -9.855 2.346 -5.124 1.00 2.13 C ATOM 46 CD1 LEU A 3 -10.541 1.467 -6.157 1.00 2.91 C ATOM 47 CD2 LEU A 3 -10.210 3.810 -5.346 1.00 2.44 C ATOM 0 H LEU A 3 -10.202 0.897 -1.367 1.00 1.06 H new ATOM 0 HA LEU A 3 -10.837 -0.122 -4.031 1.00 1.17 H new ATOM 0 HB2 LEU A 3 -11.266 2.231 -3.513 1.00 1.68 H new ATOM 0 HB3 LEU A 3 -9.607 2.457 -2.997 1.00 1.68 H new ATOM 0 HG LEU A 3 -8.778 2.226 -5.241 1.00 2.13 H new ATOM 0 HD11 LEU A 3 -10.254 1.790 -7.158 1.00 2.91 H new ATOM 0 HD12 LEU A 3 -10.240 0.430 -6.010 1.00 2.91 H new ATOM 0 HD13 LEU A 3 -11.622 1.550 -6.045 1.00 2.91 H new ATOM 0 HD21 LEU A 3 -9.933 4.102 -6.359 1.00 2.44 H new ATOM 0 HD22 LEU A 3 -11.282 3.949 -5.209 1.00 2.44 H new ATOM 0 HD23 LEU A 3 -9.669 4.428 -4.629 1.00 2.44 H new ATOM 59 N TYR A 4 -7.700 0.520 -3.197 1.00 0.65 N ATOM 60 CA TYR A 4 -6.340 0.182 -3.589 1.00 0.52 C ATOM 61 C TYR A 4 -5.742 -0.864 -2.665 1.00 0.49 C ATOM 62 O TYR A 4 -6.048 -0.906 -1.474 1.00 0.78 O ATOM 63 CB TYR A 4 -5.460 1.427 -3.635 1.00 0.71 C ATOM 64 CG TYR A 4 -5.735 2.278 -4.849 1.00 0.99 C ATOM 65 CD1 TYR A 4 -5.302 1.868 -6.103 1.00 1.14 C ATOM 66 CD2 TYR A 4 -6.436 3.470 -4.752 1.00 1.32 C ATOM 67 CE1 TYR A 4 -5.557 2.621 -7.227 1.00 1.50 C ATOM 68 CE2 TYR A 4 -6.695 4.234 -5.876 1.00 1.64 C ATOM 69 CZ TYR A 4 -6.253 3.804 -7.112 1.00 1.70 C ATOM 70 OH TYR A 4 -6.515 4.555 -8.237 1.00 2.08 O ATOM 0 H TYR A 4 -7.776 1.242 -2.480 1.00 0.65 H new ATOM 0 HA TYR A 4 -6.383 -0.243 -4.592 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -5.624 2.019 -2.735 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.412 1.128 -3.633 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -4.755 0.942 -6.198 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -6.784 3.807 -3.787 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -5.213 2.286 -8.194 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -7.240 5.162 -5.787 1.00 1.64 H new ATOM 0 HH TYR A 4 -7.015 5.359 -7.984 1.00 2.08 H new ATOM 80 N ALA A 5 -4.886 -1.711 -3.215 1.00 0.32 N ATOM 81 CA ALA A 5 -4.314 -2.797 -2.450 1.00 0.28 C ATOM 82 C ALA A 5 -2.846 -3.003 -2.781 1.00 0.24 C ATOM 83 O ALA A 5 -2.418 -2.831 -3.922 1.00 0.35 O ATOM 84 CB ALA A 5 -5.094 -4.077 -2.693 1.00 0.33 C ATOM 0 H ALA A 5 -4.576 -1.664 -4.185 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.381 -2.532 -1.395 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.654 -4.887 -2.112 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.131 -3.934 -2.389 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.058 -4.330 -3.753 1.00 0.33 H new ATOM 90 N CYS A 6 -2.086 -3.365 -1.764 1.00 0.18 N ATOM 91 CA CYS A 6 -0.678 -3.667 -1.922 1.00 0.19 C ATOM 92 C CYS A 6 -0.497 -5.177 -2.032 1.00 0.20 C ATOM 93 O CYS A 6 -0.537 -5.890 -1.023 1.00 0.24 O ATOM 94 CB CYS A 6 0.104 -3.127 -0.732 1.00 0.22 C ATOM 95 SG CYS A 6 1.895 -3.220 -0.928 1.00 0.37 S ATOM 0 H CYS A 6 -2.428 -3.457 -0.807 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.302 -3.194 -2.829 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.180 -2.088 -0.565 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.183 -3.683 0.161 1.00 0.22 H new ATOM 100 N ASP A 7 -0.310 -5.653 -3.254 1.00 0.36 N ATOM 101 CA ASP A 7 -0.234 -7.084 -3.529 1.00 0.49 C ATOM 102 C ASP A 7 1.010 -7.713 -2.904 1.00 0.48 C ATOM 103 O ASP A 7 1.914 -7.002 -2.457 1.00 0.45 O ATOM 104 CB ASP A 7 -0.240 -7.318 -5.044 1.00 0.69 C ATOM 105 CG ASP A 7 -0.383 -8.780 -5.414 1.00 1.30 C ATOM 106 OD1 ASP A 7 0.643 -9.412 -5.741 1.00 1.65 O ATOM 107 OD2 ASP A 7 -1.514 -9.306 -5.374 1.00 2.05 O ATOM 0 H ASP A 7 -0.207 -5.064 -4.080 1.00 0.36 H new ATOM 0 HA ASP A 7 -1.105 -7.562 -3.080 1.00 0.49 H new ATOM 0 HB2 ASP A 7 -1.059 -6.754 -5.490 1.00 0.69 H new ATOM 0 HB3 ASP A 7 0.685 -6.929 -5.470 1.00 0.69 H new ATOM 112 N SER A 8 1.015 -9.049 -2.851 1.00 0.58 N ATOM 113 CA SER A 8 2.139 -9.844 -2.354 1.00 0.64 C ATOM 114 C SER A 8 2.149 -9.887 -0.828 1.00 0.68 C ATOM 115 O SER A 8 2.306 -10.949 -0.227 1.00 1.11 O ATOM 116 CB SER A 8 3.471 -9.321 -2.909 1.00 0.69 C ATOM 117 OG SER A 8 3.408 -9.190 -4.324 1.00 1.41 O ATOM 0 H SER A 8 0.225 -9.616 -3.158 1.00 0.58 H new ATOM 0 HA SER A 8 2.012 -10.866 -2.710 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.704 -8.356 -2.459 1.00 0.69 H new ATOM 0 HB3 SER A 8 4.277 -10.003 -2.637 1.00 0.69 H new ATOM 0 HG SER A 8 4.265 -8.854 -4.660 1.00 1.41 H new ATOM 123 N CYS A 9 1.961 -8.739 -0.204 1.00 0.36 N ATOM 124 CA CYS A 9 1.841 -8.680 1.239 1.00 0.38 C ATOM 125 C CYS A 9 0.368 -8.714 1.633 1.00 0.37 C ATOM 126 O CYS A 9 -0.013 -9.365 2.605 1.00 0.49 O ATOM 127 CB CYS A 9 2.531 -7.426 1.765 1.00 0.39 C ATOM 128 SG CYS A 9 3.158 -6.357 0.454 1.00 0.72 S ATOM 0 H CYS A 9 1.888 -7.837 -0.674 1.00 0.36 H new ATOM 0 HA CYS A 9 2.331 -9.545 1.686 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.828 -6.863 2.379 1.00 0.39 H new ATOM 0 HB3 CYS A 9 3.357 -7.718 2.413 1.00 0.39 H new ATOM 133 N GLY A 10 -0.458 -8.029 0.847 1.00 0.32 N ATOM 134 CA GLY A 10 -1.893 -8.112 1.023 1.00 0.34 C ATOM 135 C GLY A 10 -2.449 -7.068 1.972 1.00 0.34 C ATOM 136 O GLY A 10 -2.936 -7.409 3.048 1.00 0.62 O ATOM 0 H GLY A 10 -0.155 -7.417 0.090 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.377 -8.003 0.052 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.148 -9.104 1.397 1.00 0.34 H new ATOM 140 N ASP A 11 -2.396 -5.804 1.576 1.00 0.17 N ATOM 141 CA ASP A 11 -2.956 -4.730 2.394 1.00 0.23 C ATOM 142 C ASP A 11 -3.962 -3.912 1.604 1.00 0.26 C ATOM 143 O ASP A 11 -3.724 -3.581 0.445 1.00 0.47 O ATOM 144 CB ASP A 11 -1.857 -3.817 2.940 1.00 0.33 C ATOM 145 CG ASP A 11 -1.181 -4.397 4.165 1.00 0.78 C ATOM 146 OD1 ASP A 11 -1.861 -4.567 5.199 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.033 -4.677 4.104 1.00 1.24 O ATOM 0 H ASP A 11 -1.975 -5.495 0.700 1.00 0.17 H new ATOM 0 HA ASP A 11 -3.467 -5.197 3.236 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -1.111 -3.646 2.164 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -2.285 -2.846 3.190 1.00 0.33 H new ATOM 152 N LYS A 12 -5.082 -3.585 2.235 1.00 0.30 N ATOM 153 CA LYS A 12 -6.159 -2.863 1.569 1.00 0.35 C ATOM 154 C LYS A 12 -6.237 -1.431 2.084 1.00 0.28 C ATOM 155 O LYS A 12 -6.591 -1.197 3.240 1.00 0.34 O ATOM 156 CB LYS A 12 -7.496 -3.569 1.808 1.00 0.52 C ATOM 157 CG LYS A 12 -7.478 -5.061 1.504 1.00 0.84 C ATOM 158 CD LYS A 12 -7.100 -5.346 0.060 1.00 1.06 C ATOM 159 CE LYS A 12 -7.137 -6.835 -0.233 1.00 1.53 C ATOM 160 NZ LYS A 12 -6.686 -7.145 -1.615 1.00 2.22 N ATOM 0 H LYS A 12 -5.269 -3.810 3.212 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.950 -2.844 0.499 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.789 -3.425 2.848 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -8.260 -3.094 1.193 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -6.770 -5.557 2.168 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -8.461 -5.485 1.711 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -7.785 -4.824 -0.608 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -6.101 -4.958 -0.141 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -6.503 -7.360 0.481 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -8.152 -7.207 -0.092 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -6.727 -8.172 -1.771 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -7.306 -6.665 -2.298 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -5.708 -6.814 -1.743 1.00 2.22 H new ATOM 174 N PHE A 13 -5.899 -0.477 1.231 1.00 0.25 N ATOM 175 CA PHE A 13 -5.878 0.925 1.622 1.00 0.25 C ATOM 176 C PHE A 13 -7.105 1.676 1.127 1.00 0.26 C ATOM 177 O PHE A 13 -7.590 1.453 0.011 1.00 0.41 O ATOM 178 CB PHE A 13 -4.607 1.604 1.121 1.00 0.32 C ATOM 179 CG PHE A 13 -3.387 1.197 1.890 1.00 0.34 C ATOM 180 CD1 PHE A 13 -2.937 1.960 2.951 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.686 0.055 1.543 1.00 0.37 C ATOM 182 CE1 PHE A 13 -1.808 1.592 3.656 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.556 -0.319 2.244 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.136 0.434 3.325 1.00 0.44 C ATOM 0 H PHE A 13 -5.635 -0.648 0.261 1.00 0.25 H new ATOM 0 HA PHE A 13 -5.892 0.954 2.712 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.463 1.363 0.068 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.728 2.685 1.187 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.474 2.854 3.232 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -3.026 -0.550 0.716 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.451 2.211 4.466 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -1.002 -1.198 1.948 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.284 0.116 3.908 1.00 0.44 H new ATOM 194 N LEU A 14 -7.590 2.575 1.973 1.00 0.28 N ATOM 195 CA LEU A 14 -8.739 3.412 1.651 1.00 0.37 C ATOM 196 C LEU A 14 -8.282 4.673 0.926 1.00 0.33 C ATOM 197 O LEU A 14 -9.094 5.483 0.482 1.00 0.52 O ATOM 198 CB LEU A 14 -9.482 3.799 2.937 1.00 0.57 C ATOM 199 CG LEU A 14 -9.773 2.646 3.900 1.00 1.15 C ATOM 200 CD1 LEU A 14 -10.419 3.168 5.173 1.00 1.91 C ATOM 201 CD2 LEU A 14 -10.659 1.605 3.238 1.00 1.81 C ATOM 0 H LEU A 14 -7.199 2.745 2.900 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.411 2.850 1.002 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -8.894 4.550 3.464 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.427 4.268 2.663 1.00 0.57 H new ATOM 0 HG LEU A 14 -8.828 2.171 4.163 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -10.619 2.335 5.847 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -9.746 3.875 5.659 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -11.355 3.669 4.927 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -10.854 0.794 3.940 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -11.602 2.064 2.943 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -10.157 1.209 2.355 1.00 1.81 H new ATOM 213 N ASP A 15 -6.971 4.827 0.827 1.00 0.32 N ATOM 214 CA ASP A 15 -6.357 5.999 0.213 1.00 0.36 C ATOM 215 C ASP A 15 -5.248 5.544 -0.728 1.00 0.23 C ATOM 216 O ASP A 15 -4.620 4.510 -0.495 1.00 0.25 O ATOM 217 CB ASP A 15 -5.803 6.917 1.309 1.00 0.58 C ATOM 218 CG ASP A 15 -5.063 8.121 0.761 1.00 1.13 C ATOM 219 OD1 ASP A 15 -5.731 9.059 0.286 1.00 1.54 O ATOM 220 OD2 ASP A 15 -3.815 8.136 0.807 1.00 2.03 O ATOM 0 H ASP A 15 -6.298 4.141 1.171 1.00 0.32 H new ATOM 0 HA ASP A 15 -7.097 6.557 -0.361 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -6.625 7.259 1.938 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -5.130 6.345 1.948 1.00 0.58 H new ATOM 225 N ALA A 16 -4.998 6.314 -1.782 1.00 0.25 N ATOM 226 CA ALA A 16 -4.104 5.877 -2.844 1.00 0.28 C ATOM 227 C ALA A 16 -2.707 6.340 -2.532 1.00 0.21 C ATOM 228 O ALA A 16 -1.733 5.617 -2.710 1.00 0.23 O ATOM 229 CB ALA A 16 -4.558 6.418 -4.191 1.00 0.45 C ATOM 0 H ALA A 16 -5.401 7.240 -1.922 1.00 0.25 H new ATOM 0 HA ALA A 16 -4.122 4.789 -2.902 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -3.874 6.078 -4.969 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.563 6.057 -4.408 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.562 7.508 -4.163 1.00 0.45 H new ATOM 235 N ASN A 17 -2.637 7.558 -2.047 1.00 0.22 N ATOM 236 CA ASN A 17 -1.398 8.149 -1.591 1.00 0.28 C ATOM 237 C ASN A 17 -0.739 7.269 -0.533 1.00 0.24 C ATOM 238 O ASN A 17 0.460 7.001 -0.586 1.00 0.28 O ATOM 239 CB ASN A 17 -1.709 9.526 -1.022 1.00 0.39 C ATOM 240 CG ASN A 17 -0.512 10.179 -0.357 1.00 0.59 C ATOM 241 OD1 ASN A 17 0.295 10.840 -1.013 1.00 1.06 O ATOM 242 ND2 ASN A 17 -0.392 10.013 0.952 1.00 1.45 N ATOM 0 H ASN A 17 -3.446 8.173 -1.957 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.701 8.238 -2.424 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.069 10.171 -1.824 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.518 9.439 -0.296 1.00 0.39 H new ATOM 0 HD21 ASN A 17 0.389 10.440 1.451 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -1.080 9.459 1.461 1.00 1.45 H new ATOM 249 N SER A 18 -1.544 6.813 0.415 1.00 0.20 N ATOM 250 CA SER A 18 -1.070 5.957 1.495 1.00 0.20 C ATOM 251 C SER A 18 -0.687 4.580 0.967 1.00 0.17 C ATOM 252 O SER A 18 0.160 3.902 1.541 1.00 0.24 O ATOM 253 CB SER A 18 -2.153 5.826 2.563 1.00 0.26 C ATOM 254 OG SER A 18 -2.625 7.102 2.965 1.00 1.05 O ATOM 0 H SER A 18 -2.541 7.024 0.459 1.00 0.20 H new ATOM 0 HA SER A 18 -0.183 6.413 1.935 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.981 5.233 2.176 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.755 5.292 3.426 1.00 0.26 H new ATOM 0 HG SER A 18 -3.208 7.470 2.268 1.00 1.05 H new ATOM 260 N LEU A 19 -1.316 4.174 -0.124 1.00 0.15 N ATOM 261 CA LEU A 19 -0.987 2.918 -0.774 1.00 0.16 C ATOM 262 C LEU A 19 0.354 3.048 -1.475 1.00 0.13 C ATOM 263 O LEU A 19 1.276 2.281 -1.217 1.00 0.13 O ATOM 264 CB LEU A 19 -2.090 2.542 -1.770 1.00 0.25 C ATOM 265 CG LEU A 19 -1.942 1.191 -2.490 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.068 1.301 -3.728 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.385 0.129 -1.553 1.00 0.87 C ATOM 0 H LEU A 19 -2.062 4.700 -0.579 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.916 2.126 -0.029 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -3.042 2.542 -1.239 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.147 3.325 -2.526 1.00 0.25 H new ATOM 0 HG LEU A 19 -2.941 0.892 -2.808 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -0.990 0.325 -4.206 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -1.512 2.012 -4.425 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.074 1.646 -3.442 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.291 -0.816 -2.089 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.405 0.440 -1.192 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -2.060 0.001 -0.707 1.00 0.87 H new ATOM 279 N ALA A 20 0.441 4.026 -2.363 1.00 0.17 N ATOM 280 CA ALA A 20 1.674 4.316 -3.091 1.00 0.20 C ATOM 281 C ALA A 20 2.848 4.557 -2.144 1.00 0.17 C ATOM 282 O ALA A 20 3.953 4.084 -2.397 1.00 0.20 O ATOM 283 CB ALA A 20 1.478 5.516 -4.006 1.00 0.26 C ATOM 0 H ALA A 20 -0.337 4.641 -2.601 1.00 0.17 H new ATOM 0 HA ALA A 20 1.913 3.441 -3.696 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.405 5.720 -4.542 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.685 5.302 -4.722 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.204 6.387 -3.410 1.00 0.26 H new ATOM 289 N GLN A 21 2.617 5.277 -1.049 1.00 0.16 N ATOM 290 CA GLN A 21 3.680 5.513 -0.074 1.00 0.18 C ATOM 291 C GLN A 21 4.044 4.203 0.623 1.00 0.13 C ATOM 292 O GLN A 21 5.165 4.021 1.088 1.00 0.15 O ATOM 293 CB GLN A 21 3.267 6.557 0.971 1.00 0.25 C ATOM 294 CG GLN A 21 2.465 5.978 2.127 1.00 0.27 C ATOM 295 CD GLN A 21 2.232 6.974 3.244 1.00 0.60 C ATOM 296 OE1 GLN A 21 1.225 7.681 3.264 1.00 1.29 O ATOM 297 NE2 GLN A 21 3.164 7.038 4.180 1.00 1.31 N ATOM 0 H GLN A 21 1.719 5.701 -0.816 1.00 0.16 H new ATOM 0 HA GLN A 21 4.546 5.899 -0.611 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.162 7.038 1.366 1.00 0.25 H new ATOM 0 HB3 GLN A 21 2.677 7.333 0.483 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.503 5.627 1.754 1.00 0.27 H new ATOM 0 HG3 GLN A 21 2.989 5.109 2.526 1.00 0.27 H new ATOM 0 HE21 GLN A 21 3.984 6.434 4.126 1.00 1.31 H new ATOM 0 HE22 GLN A 21 3.063 7.692 4.956 1.00 1.31 H new ATOM 306 N HIS A 22 3.084 3.293 0.677 1.00 0.10 N ATOM 307 CA HIS A 22 3.279 1.999 1.300 1.00 0.10 C ATOM 308 C HIS A 22 4.119 1.102 0.395 1.00 0.10 C ATOM 309 O HIS A 22 4.980 0.366 0.857 1.00 0.12 O ATOM 310 CB HIS A 22 1.926 1.356 1.616 1.00 0.12 C ATOM 311 CG HIS A 22 2.019 -0.079 2.017 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.246 -0.511 3.300 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.935 -1.190 1.254 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.302 -1.845 3.281 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.115 -2.316 2.053 1.00 0.21 N ATOM 0 H HIS A 22 2.151 3.433 0.290 1.00 0.10 H new ATOM 0 HA HIS A 22 3.817 2.131 2.239 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.446 1.917 2.418 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.282 1.438 0.740 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.353 0.082 4.123 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.756 -1.203 0.189 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.477 -2.461 4.151 1.00 0.21 H new ATOM 323 N VAL A 23 3.886 1.170 -0.900 1.00 0.13 N ATOM 324 CA VAL A 23 4.740 0.450 -1.832 1.00 0.18 C ATOM 325 C VAL A 23 6.127 1.089 -1.855 1.00 0.19 C ATOM 326 O VAL A 23 7.103 0.471 -2.280 1.00 0.23 O ATOM 327 CB VAL A 23 4.160 0.363 -3.263 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.759 -1.064 -3.586 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.964 1.269 -3.433 1.00 0.21 C ATOM 0 H VAL A 23 3.130 1.704 -1.328 1.00 0.13 H new ATOM 0 HA VAL A 23 4.805 -0.577 -1.473 1.00 0.18 H new ATOM 0 HB VAL A 23 4.941 0.689 -3.950 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.353 -1.108 -4.597 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.633 -1.712 -3.518 1.00 0.30 H new ATOM 0 HG13 VAL A 23 3.003 -1.399 -2.876 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.583 1.182 -4.451 1.00 0.21 H new ATOM 0 HG22 VAL A 23 2.185 0.979 -2.728 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.259 2.301 -3.244 1.00 0.21 H new ATOM 339 N ARG A 24 6.202 2.332 -1.377 1.00 0.18 N ATOM 340 CA ARG A 24 7.482 2.999 -1.172 1.00 0.21 C ATOM 341 C ARG A 24 8.178 2.442 0.057 1.00 0.18 C ATOM 342 O ARG A 24 9.383 2.209 0.030 1.00 0.22 O ATOM 343 CB ARG A 24 7.323 4.506 -0.992 1.00 0.26 C ATOM 344 CG ARG A 24 6.733 5.217 -2.197 1.00 0.33 C ATOM 345 CD ARG A 24 6.766 6.729 -2.023 1.00 0.85 C ATOM 346 NE ARG A 24 8.133 7.249 -2.007 1.00 1.65 N ATOM 347 CZ ARG A 24 8.471 8.453 -1.540 1.00 2.54 C ATOM 348 NH1 ARG A 24 7.546 9.245 -1.012 1.00 2.86 N ATOM 349 NH2 ARG A 24 9.733 8.856 -1.594 1.00 3.52 N ATOM 0 H ARG A 24 5.389 2.895 -1.125 1.00 0.18 H new ATOM 0 HA ARG A 24 8.077 2.814 -2.066 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.687 4.692 -0.127 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.298 4.939 -0.770 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.289 4.940 -3.093 1.00 0.33 H new ATOM 0 HG3 ARG A 24 5.704 4.889 -2.347 1.00 0.33 H new ATOM 0 HD2 ARG A 24 6.209 7.199 -2.833 1.00 0.85 H new ATOM 0 HD3 ARG A 24 6.265 6.998 -1.093 1.00 0.85 H new ATOM 0 HE ARG A 24 8.875 6.654 -2.376 1.00 1.65 H new ATOM 0 HH11 ARG A 24 6.576 8.934 -0.963 1.00 2.86 H new ATOM 0 HH12 ARG A 24 7.805 10.165 -0.655 1.00 2.86 H new ATOM 0 HH21 ARG A 24 10.447 8.246 -1.993 1.00 3.52 H new ATOM 0 HH22 ARG A 24 9.990 9.776 -1.237 1.00 3.52 H new ATOM 363 N ILE A 25 7.428 2.226 1.146 1.00 0.16 N ATOM 364 CA ILE A 25 8.039 1.689 2.360 1.00 0.21 C ATOM 365 C ILE A 25 8.631 0.300 2.108 1.00 0.25 C ATOM 366 O ILE A 25 9.444 -0.197 2.889 1.00 0.35 O ATOM 367 CB ILE A 25 7.074 1.613 3.573 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.081 0.457 3.424 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.345 2.933 3.755 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.255 0.189 4.660 1.00 0.32 C ATOM 0 H ILE A 25 6.427 2.410 1.209 1.00 0.16 H new ATOM 0 HA ILE A 25 8.826 2.398 2.617 1.00 0.21 H new ATOM 0 HB ILE A 25 7.670 1.421 4.465 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.411 0.673 2.592 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.630 -0.448 3.164 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.672 2.862 4.610 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.070 3.728 3.928 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.769 3.157 2.857 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.578 -0.644 4.471 1.00 0.32 H new ATOM 0 HD12 ILE A 25 5.914 -0.061 5.491 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.676 1.078 4.911 1.00 0.32 H new ATOM 382 N HIS A 26 8.228 -0.320 1.002 1.00 0.25 N ATOM 383 CA HIS A 26 8.741 -1.631 0.630 1.00 0.34 C ATOM 384 C HIS A 26 10.096 -1.533 -0.062 1.00 0.49 C ATOM 385 O HIS A 26 10.657 -2.548 -0.480 1.00 0.65 O ATOM 386 CB HIS A 26 7.745 -2.380 -0.254 1.00 0.34 C ATOM 387 CG HIS A 26 6.571 -2.897 0.510 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.679 -3.779 1.563 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.248 -2.618 0.387 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.449 -4.003 2.038 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.553 -3.321 1.366 1.00 0.40 N ATOM 0 H HIS A 26 7.547 0.067 0.349 1.00 0.25 H new ATOM 0 HA HIS A 26 8.878 -2.195 1.553 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.395 -1.715 -1.044 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.252 -3.213 -0.740 1.00 0.34 H new ATOM 0 HD1 HIS A 26 7.543 -4.188 1.917 1.00 0.32 H new ATOM 0 HD2 HIS A 26 4.808 -1.960 -0.348 1.00 0.35 H new ATOM 0 HE1 HIS A 26 5.223 -4.659 2.866 1.00 0.36 H new ATOM 399 N THR A 27 10.615 -0.317 -0.190 1.00 0.63 N ATOM 400 CA THR A 27 11.984 -0.128 -0.643 1.00 0.86 C ATOM 401 C THR A 27 12.930 -0.587 0.460 1.00 1.02 C ATOM 402 O THR A 27 13.945 -1.236 0.203 1.00 1.20 O ATOM 403 CB THR A 27 12.276 1.344 -0.993 1.00 1.16 C ATOM 404 OG1 THR A 27 11.223 1.869 -1.810 1.00 1.78 O ATOM 405 CG2 THR A 27 13.603 1.477 -1.731 1.00 1.94 C ATOM 0 H THR A 27 10.111 0.546 0.013 1.00 0.63 H new ATOM 0 HA THR A 27 12.131 -0.716 -1.549 1.00 0.86 H new ATOM 0 HB THR A 27 12.337 1.908 -0.062 1.00 1.16 H new ATOM 0 HG1 THR A 27 10.500 2.201 -1.238 1.00 1.78 H new ATOM 0 HG21 THR A 27 13.785 2.526 -1.966 1.00 1.94 H new ATOM 0 HG22 THR A 27 14.409 1.101 -1.101 1.00 1.94 H new ATOM 0 HG23 THR A 27 13.565 0.899 -2.655 1.00 1.94 H new ATOM 413 N ALA A 28 12.564 -0.263 1.697 1.00 1.23 N ATOM 414 CA ALA A 28 13.295 -0.723 2.865 1.00 1.60 C ATOM 415 C ALA A 28 12.799 -2.106 3.273 1.00 2.16 C ATOM 416 O ALA A 28 12.091 -2.267 4.269 1.00 2.81 O ATOM 417 CB ALA A 28 13.142 0.269 4.011 1.00 2.17 C ATOM 0 H ALA A 28 11.757 0.322 1.913 1.00 1.23 H new ATOM 0 HA ALA A 28 14.355 -0.792 2.619 1.00 1.60 H new ATOM 0 HB1 ALA A 28 13.695 -0.090 4.879 1.00 2.17 H new ATOM 0 HB2 ALA A 28 13.534 1.240 3.707 1.00 2.17 H new ATOM 0 HB3 ALA A 28 12.087 0.368 4.268 1.00 2.17 H new ATOM 423 N GLN A 29 13.142 -3.094 2.465 1.00 2.71 N ATOM 424 CA GLN A 29 12.750 -4.470 2.714 1.00 3.78 C ATOM 425 C GLN A 29 13.656 -5.085 3.773 1.00 4.53 C ATOM 426 O GLN A 29 13.135 -5.574 4.795 1.00 5.09 O ATOM 427 CB GLN A 29 12.813 -5.277 1.412 1.00 4.25 C ATOM 428 CG GLN A 29 12.400 -6.734 1.570 1.00 4.90 C ATOM 429 CD GLN A 29 10.938 -6.911 1.943 1.00 5.67 C ATOM 430 OE1 GLN A 29 10.583 -7.854 2.650 1.00 6.36 O ATOM 431 NE2 GLN A 29 10.077 -6.027 1.457 1.00 5.91 N ATOM 432 OXT GLN A 29 14.892 -5.034 3.596 1.00 4.97 O ATOM 0 H GLN A 29 13.699 -2.966 1.620 1.00 2.71 H new ATOM 0 HA GLN A 29 11.724 -4.490 3.083 1.00 3.78 H new ATOM 0 HB2 GLN A 29 12.168 -4.805 0.671 1.00 4.25 H new ATOM 0 HB3 GLN A 29 13.829 -5.238 1.020 1.00 4.25 H new ATOM 0 HG2 GLN A 29 12.595 -7.262 0.637 1.00 4.90 H new ATOM 0 HG3 GLN A 29 13.021 -7.199 2.336 1.00 4.90 H new ATOM 0 HE21 GLN A 29 10.409 -5.258 0.874 1.00 5.91 H new ATOM 0 HE22 GLN A 29 9.083 -6.116 1.666 1.00 5.91 H new TER 441 GLN A 29 HETATM 442 ZN ZN A 101 2.770 -4.146 0.991 1.00 0.34 ZN