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= -0.0122 X(o=-0.012,f=0) USER MOD Single : A 1 HIS N :NH3+ -112:sc= 0.0875 (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+ -162:sc= -0.0991 (180deg=-0.499) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.0053) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.572 K(o=-0.57,f=-1.1) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -14.646 -0.287 3.599 1.00 3.19 N ATOM 2 CA HIS A 1 -14.346 -0.863 2.270 1.00 2.65 C ATOM 3 C HIS A 1 -12.984 -0.378 1.788 1.00 2.25 C ATOM 4 O HIS A 1 -12.510 0.674 2.215 1.00 2.59 O ATOM 5 CB HIS A 1 -15.444 -0.505 1.255 1.00 3.09 C ATOM 6 CG HIS A 1 -15.529 0.951 0.891 1.00 3.82 C ATOM 7 ND1 HIS A 1 -16.388 1.832 1.505 1.00 4.55 N ATOM 8 CD2 HIS A 1 -14.874 1.667 -0.051 1.00 4.47 C ATOM 9 CE1 HIS A 1 -16.258 3.025 0.960 1.00 5.41 C ATOM 10 NE2 HIS A 1 -15.344 2.954 0.011 1.00 5.39 N ATOM 0 H1 HIS A 1 -14.643 -1.043 4.314 1.00 3.19 H new ATOM 0 H2 HIS A 1 -13.924 0.422 3.841 1.00 3.19 H new ATOM 0 H3 HIS A 1 -15.582 0.166 3.578 1.00 3.19 H new ATOM 0 HA HIS A 1 -14.319 -1.949 2.360 1.00 2.65 H new ATOM 0 HB2 HIS A 1 -15.277 -1.081 0.345 1.00 3.09 H new ATOM 0 HB3 HIS A 1 -16.406 -0.819 1.659 1.00 3.09 H new ATOM 0 HD2 HIS A 1 -14.120 1.294 -0.728 1.00 4.47 H new ATOM 0 HE1 HIS A 1 -16.807 3.911 1.243 1.00 5.41 H new ATOM 0 HE2 HIS A 1 -15.038 3.728 -0.579 1.00 5.39 H new ATOM 21 N ILE A 2 -12.367 -1.131 0.890 1.00 1.94 N ATOM 22 CA ILE A 2 -11.012 -0.824 0.445 1.00 1.74 C ATOM 23 C ILE A 2 -10.978 -0.512 -1.049 1.00 1.32 C ATOM 24 O ILE A 2 -11.614 -1.189 -1.856 1.00 1.66 O ATOM 25 CB ILE A 2 -10.017 -1.971 0.763 1.00 2.25 C ATOM 26 CG1 ILE A 2 -10.389 -3.284 0.039 1.00 2.50 C ATOM 27 CG2 ILE A 2 -9.940 -2.189 2.269 1.00 3.02 C ATOM 28 CD1 ILE A 2 -11.569 -4.030 0.636 1.00 2.80 C ATOM 0 H ILE A 2 -12.779 -1.956 0.455 1.00 1.94 H new ATOM 0 HA ILE A 2 -10.698 0.060 1.001 1.00 1.74 H new ATOM 0 HB ILE A 2 -9.037 -1.672 0.392 1.00 2.25 H new ATOM 0 HG12 ILE A 2 -10.611 -3.057 -1.004 1.00 2.50 H new ATOM 0 HG13 ILE A 2 -9.521 -3.943 0.044 1.00 2.50 H new ATOM 0 HG21 ILE A 2 -9.240 -2.996 2.484 1.00 3.02 H new ATOM 0 HG22 ILE A 2 -9.599 -1.273 2.752 1.00 3.02 H new ATOM 0 HG23 ILE A 2 -10.927 -2.454 2.649 1.00 3.02 H new ATOM 0 HD11 ILE A 2 -11.754 -4.937 0.061 1.00 2.80 H new ATOM 0 HD12 ILE A 2 -11.347 -4.295 1.670 1.00 2.80 H new ATOM 0 HD13 ILE A 2 -12.454 -3.394 0.606 1.00 2.80 H new ATOM 40 N LEU A 3 -10.252 0.544 -1.397 1.00 1.06 N ATOM 41 CA LEU A 3 -10.166 1.006 -2.776 1.00 1.17 C ATOM 42 C LEU A 3 -8.972 0.359 -3.479 1.00 0.96 C ATOM 43 O LEU A 3 -9.106 -0.201 -4.567 1.00 1.32 O ATOM 44 CB LEU A 3 -10.055 2.540 -2.802 1.00 1.68 C ATOM 45 CG LEU A 3 -10.558 3.232 -4.079 1.00 2.13 C ATOM 46 CD1 LEU A 3 -9.621 2.986 -5.250 1.00 2.91 C ATOM 47 CD2 LEU A 3 -11.962 2.758 -4.424 1.00 2.44 C ATOM 0 H LEU A 3 -9.710 1.100 -0.736 1.00 1.06 H new ATOM 0 HA LEU A 3 -11.070 0.713 -3.311 1.00 1.17 H new ATOM 0 HB2 LEU A 3 -10.611 2.939 -1.954 1.00 1.68 H new ATOM 0 HB3 LEU A 3 -9.010 2.811 -2.654 1.00 1.68 H new ATOM 0 HG LEU A 3 -10.582 4.304 -3.886 1.00 2.13 H new ATOM 0 HD11 LEU A 3 -10.007 3.489 -6.137 1.00 2.91 H new ATOM 0 HD12 LEU A 3 -8.632 3.377 -5.013 1.00 2.91 H new ATOM 0 HD13 LEU A 3 -9.552 1.915 -5.442 1.00 2.91 H new ATOM 0 HD21 LEU A 3 -12.302 3.258 -5.331 1.00 2.44 H new ATOM 0 HD22 LEU A 3 -11.953 1.680 -4.586 1.00 2.44 H new ATOM 0 HD23 LEU A 3 -12.638 2.996 -3.603 1.00 2.44 H new ATOM 59 N TYR A 4 -7.811 0.431 -2.844 1.00 0.65 N ATOM 60 CA TYR A 4 -6.585 -0.116 -3.410 1.00 0.52 C ATOM 61 C TYR A 4 -6.116 -1.315 -2.607 1.00 0.49 C ATOM 62 O TYR A 4 -6.735 -1.680 -1.607 1.00 0.78 O ATOM 63 CB TYR A 4 -5.484 0.943 -3.441 1.00 0.71 C ATOM 64 CG TYR A 4 -5.775 2.069 -4.391 1.00 0.99 C ATOM 65 CD1 TYR A 4 -5.777 1.858 -5.761 1.00 1.14 C ATOM 66 CD2 TYR A 4 -6.054 3.343 -3.922 1.00 1.32 C ATOM 67 CE1 TYR A 4 -6.047 2.884 -6.638 1.00 1.50 C ATOM 68 CE2 TYR A 4 -6.324 4.377 -4.794 1.00 1.64 C ATOM 69 CZ TYR A 4 -6.322 4.142 -6.151 1.00 1.70 C ATOM 70 OH TYR A 4 -6.595 5.170 -7.020 1.00 2.08 O ATOM 0 H TYR A 4 -7.692 0.866 -1.929 1.00 0.65 H new ATOM 0 HA TYR A 4 -6.799 -0.433 -4.431 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -5.349 1.348 -2.438 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.543 0.472 -3.724 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -5.563 0.872 -6.147 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -6.060 3.529 -2.858 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -6.043 2.703 -7.703 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -6.536 5.366 -4.415 1.00 1.64 H new ATOM 0 HH TYR A 4 -6.768 5.990 -6.512 1.00 2.08 H new ATOM 80 N ALA A 5 -5.023 -1.923 -3.043 1.00 0.32 N ATOM 81 CA ALA A 5 -4.456 -3.062 -2.339 1.00 0.28 C ATOM 82 C ALA A 5 -2.988 -3.255 -2.692 1.00 0.24 C ATOM 83 O ALA A 5 -2.633 -3.407 -3.859 1.00 0.35 O ATOM 84 CB ALA A 5 -5.242 -4.330 -2.647 1.00 0.33 C ATOM 0 H ALA A 5 -4.511 -1.646 -3.881 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.524 -2.857 -1.271 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.802 -5.170 -2.111 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.278 -4.201 -2.333 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.210 -4.527 -3.719 1.00 0.33 H new ATOM 90 N CYS A 6 -2.140 -3.222 -1.681 1.00 0.18 N ATOM 91 CA CYS A 6 -0.735 -3.519 -1.855 1.00 0.19 C ATOM 92 C CYS A 6 -0.560 -5.025 -1.997 1.00 0.20 C ATOM 93 O CYS A 6 -0.686 -5.766 -1.016 1.00 0.24 O ATOM 94 CB CYS A 6 0.063 -3.003 -0.666 1.00 0.22 C ATOM 95 SG CYS A 6 1.850 -3.200 -0.826 1.00 0.37 S ATOM 0 H CYS A 6 -2.405 -2.990 -0.724 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.366 -3.025 -2.754 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.163 -1.946 -0.524 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.269 -3.524 0.232 1.00 0.22 H new ATOM 100 N ASP A 7 -0.296 -5.469 -3.218 1.00 0.36 N ATOM 101 CA ASP A 7 -0.240 -6.896 -3.531 1.00 0.49 C ATOM 102 C ASP A 7 0.908 -7.595 -2.817 1.00 0.48 C ATOM 103 O ASP A 7 1.816 -6.946 -2.292 1.00 0.45 O ATOM 104 CB ASP A 7 -0.128 -7.110 -5.043 1.00 0.69 C ATOM 105 CG ASP A 7 -1.371 -6.671 -5.790 1.00 1.30 C ATOM 106 OD1 ASP A 7 -2.372 -7.417 -5.780 1.00 1.65 O ATOM 107 OD2 ASP A 7 -1.353 -5.574 -6.390 1.00 2.05 O ATOM 0 H ASP A 7 -0.116 -4.859 -4.015 1.00 0.36 H new ATOM 0 HA ASP A 7 -1.169 -7.340 -3.173 1.00 0.49 H new ATOM 0 HB2 ASP A 7 0.732 -6.557 -5.421 1.00 0.69 H new ATOM 0 HB3 ASP A 7 0.058 -8.165 -5.244 1.00 0.69 H new ATOM 112 N SER A 8 0.830 -8.928 -2.801 1.00 0.58 N ATOM 113 CA SER A 8 1.826 -9.797 -2.171 1.00 0.64 C ATOM 114 C SER A 8 1.676 -9.822 -0.650 1.00 0.68 C ATOM 115 O SER A 8 1.614 -10.892 -0.048 1.00 1.11 O ATOM 116 CB SER A 8 3.245 -9.394 -2.577 1.00 0.69 C ATOM 117 OG SER A 8 3.383 -9.408 -3.988 1.00 1.41 O ATOM 0 H SER A 8 0.061 -9.441 -3.232 1.00 0.58 H new ATOM 0 HA SER A 8 1.646 -10.810 -2.532 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.470 -8.399 -2.194 1.00 0.69 H new ATOM 0 HB3 SER A 8 3.966 -10.078 -2.129 1.00 0.69 H new ATOM 0 HG SER A 8 4.296 -9.146 -4.230 1.00 1.41 H new ATOM 123 N CYS A 9 1.598 -8.653 -0.033 1.00 0.36 N ATOM 124 CA CYS A 9 1.461 -8.573 1.417 1.00 0.38 C ATOM 125 C CYS A 9 -0.009 -8.501 1.819 1.00 0.37 C ATOM 126 O CYS A 9 -0.386 -8.913 2.916 1.00 0.49 O ATOM 127 CB CYS A 9 2.226 -7.365 1.948 1.00 0.39 C ATOM 128 SG CYS A 9 2.951 -6.356 0.643 1.00 0.72 S ATOM 0 H CYS A 9 1.627 -7.751 -0.508 1.00 0.36 H new ATOM 0 HA CYS A 9 1.885 -9.476 1.857 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.552 -6.749 2.543 1.00 0.39 H new ATOM 0 HB3 CYS A 9 3.017 -7.708 2.615 1.00 0.39 H new ATOM 133 N GLY A 10 -0.835 -7.989 0.910 1.00 0.32 N ATOM 134 CA GLY A 10 -2.266 -7.940 1.142 1.00 0.34 C ATOM 135 C GLY A 10 -2.690 -6.712 1.921 1.00 0.34 C ATOM 136 O GLY A 10 -3.594 -6.781 2.753 1.00 0.62 O ATOM 0 H GLY A 10 -0.535 -7.606 0.013 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.786 -7.955 0.184 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.573 -8.834 1.685 1.00 0.34 H new ATOM 140 N ASP A 11 -2.042 -5.589 1.651 1.00 0.17 N ATOM 141 CA ASP A 11 -2.337 -4.356 2.370 1.00 0.23 C ATOM 142 C ASP A 11 -3.352 -3.530 1.597 1.00 0.26 C ATOM 143 O ASP A 11 -2.987 -2.708 0.760 1.00 0.47 O ATOM 144 CB ASP A 11 -1.071 -3.522 2.578 1.00 0.33 C ATOM 145 CG ASP A 11 0.130 -4.350 2.971 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.264 -4.696 4.163 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.972 -4.630 2.081 1.00 1.24 O ATOM 0 H ASP A 11 -1.312 -5.504 0.944 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.744 -4.629 3.344 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -0.846 -2.980 1.659 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.258 -2.776 3.350 1.00 0.33 H new ATOM 152 N LYS A 12 -4.623 -3.748 1.873 1.00 0.30 N ATOM 153 CA LYS A 12 -5.675 -3.059 1.142 1.00 0.35 C ATOM 154 C LYS A 12 -6.035 -1.737 1.819 1.00 0.28 C ATOM 155 O LYS A 12 -6.688 -1.700 2.864 1.00 0.34 O ATOM 156 CB LYS A 12 -6.917 -3.951 0.958 1.00 0.52 C ATOM 157 CG LYS A 12 -7.420 -4.624 2.227 1.00 0.84 C ATOM 158 CD LYS A 12 -6.793 -5.994 2.432 1.00 1.06 C ATOM 159 CE LYS A 12 -7.247 -6.620 3.740 1.00 1.53 C ATOM 160 NZ LYS A 12 -6.948 -5.744 4.904 1.00 2.22 N ATOM 0 H LYS A 12 -4.953 -4.391 2.592 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.291 -2.833 0.147 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.722 -3.345 0.542 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -6.686 -4.722 0.223 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -7.197 -3.991 3.086 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -8.504 -4.725 2.178 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -7.062 -6.647 1.602 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -5.707 -5.903 2.428 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -8.319 -6.815 3.697 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -6.753 -7.583 3.873 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -6.982 -6.305 5.779 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -5.999 -5.332 4.794 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -7.653 -4.981 4.954 1.00 2.22 H new ATOM 174 N PHE A 13 -5.566 -0.651 1.226 1.00 0.25 N ATOM 175 CA PHE A 13 -5.847 0.686 1.727 1.00 0.25 C ATOM 176 C PHE A 13 -6.953 1.337 0.907 1.00 0.26 C ATOM 177 O PHE A 13 -7.090 1.077 -0.286 1.00 0.41 O ATOM 178 CB PHE A 13 -4.590 1.564 1.655 1.00 0.32 C ATOM 179 CG PHE A 13 -3.491 1.159 2.599 1.00 0.34 C ATOM 180 CD1 PHE A 13 -3.327 1.802 3.813 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.632 0.124 2.272 1.00 0.37 C ATOM 182 CE1 PHE A 13 -2.328 1.420 4.686 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.628 -0.263 3.138 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.449 0.433 4.336 1.00 0.44 C ATOM 0 H PHE A 13 -4.983 -0.670 0.389 1.00 0.25 H new ATOM 0 HA PHE A 13 -6.166 0.596 2.765 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.204 1.540 0.636 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.871 2.596 1.866 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.988 2.613 4.081 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.748 -0.387 1.328 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -2.241 1.902 5.648 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.987 -1.096 2.891 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.619 0.192 4.984 1.00 0.44 H new ATOM 194 N LEU A 14 -7.746 2.183 1.547 1.00 0.28 N ATOM 195 CA LEU A 14 -8.735 2.982 0.833 1.00 0.37 C ATOM 196 C LEU A 14 -8.126 4.325 0.455 1.00 0.33 C ATOM 197 O LEU A 14 -8.745 5.149 -0.221 1.00 0.52 O ATOM 198 CB LEU A 14 -10.015 3.186 1.663 1.00 0.57 C ATOM 199 CG LEU A 14 -9.845 3.878 3.022 1.00 1.15 C ATOM 200 CD1 LEU A 14 -11.164 4.480 3.469 1.00 1.91 C ATOM 201 CD2 LEU A 14 -9.355 2.892 4.073 1.00 1.81 C ATOM 0 H LEU A 14 -7.726 2.335 2.555 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.020 2.442 -0.070 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -10.718 3.769 1.068 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.472 2.211 1.831 1.00 0.57 H new ATOM 0 HG LEU A 14 -9.103 4.669 2.910 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -11.032 4.969 4.434 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -11.497 5.213 2.734 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -11.911 3.692 3.560 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -9.242 3.405 5.028 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -10.078 2.084 4.179 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -8.393 2.481 3.766 1.00 1.81 H new ATOM 213 N ASP A 15 -6.896 4.522 0.903 1.00 0.32 N ATOM 214 CA ASP A 15 -6.127 5.718 0.597 1.00 0.36 C ATOM 215 C ASP A 15 -5.335 5.489 -0.682 1.00 0.23 C ATOM 216 O ASP A 15 -4.955 4.358 -0.982 1.00 0.25 O ATOM 217 CB ASP A 15 -5.153 6.020 1.740 1.00 0.58 C ATOM 218 CG ASP A 15 -5.809 5.985 3.105 1.00 1.13 C ATOM 219 OD1 ASP A 15 -6.058 7.064 3.680 1.00 1.54 O ATOM 220 OD2 ASP A 15 -6.065 4.876 3.617 1.00 2.03 O ATOM 0 H ASP A 15 -6.400 3.853 1.492 1.00 0.32 H new ATOM 0 HA ASP A 15 -6.808 6.560 0.471 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -4.339 5.296 1.716 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -4.710 7.003 1.582 1.00 0.58 H new ATOM 225 N ALA A 16 -5.080 6.551 -1.431 1.00 0.25 N ATOM 226 CA ALA A 16 -4.347 6.428 -2.675 1.00 0.28 C ATOM 227 C ALA A 16 -2.889 6.688 -2.394 1.00 0.21 C ATOM 228 O ALA A 16 -2.016 5.850 -2.610 1.00 0.23 O ATOM 229 CB ALA A 16 -4.885 7.404 -3.712 1.00 0.45 C ATOM 0 H ALA A 16 -5.369 7.501 -1.198 1.00 0.25 H new ATOM 0 HA ALA A 16 -4.468 5.424 -3.081 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -4.322 7.297 -4.639 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.937 7.192 -3.900 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.781 8.423 -3.340 1.00 0.45 H new ATOM 235 N ASN A 17 -2.665 7.860 -1.858 1.00 0.22 N ATOM 236 CA ASN A 17 -1.351 8.328 -1.496 1.00 0.28 C ATOM 237 C ASN A 17 -0.680 7.375 -0.512 1.00 0.24 C ATOM 238 O ASN A 17 0.467 6.976 -0.699 1.00 0.28 O ATOM 239 CB ASN A 17 -1.514 9.704 -0.872 1.00 0.39 C ATOM 240 CG ASN A 17 -0.197 10.326 -0.445 1.00 0.59 C ATOM 241 OD1 ASN A 17 0.231 10.185 0.702 1.00 1.06 O ATOM 242 ND2 ASN A 17 0.459 11.012 -1.370 1.00 1.45 N ATOM 0 H ASN A 17 -3.407 8.530 -1.656 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.715 8.376 -2.380 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.005 10.364 -1.587 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.170 9.627 -0.005 1.00 0.39 H new ATOM 0 HD21 ASN A 17 1.353 11.447 -1.144 1.00 1.45 H new ATOM 0 HD22 ASN A 17 0.070 11.105 -2.308 1.00 1.45 H new ATOM 249 N SER A 18 -1.420 6.990 0.517 1.00 0.20 N ATOM 250 CA SER A 18 -0.883 6.151 1.578 1.00 0.20 C ATOM 251 C SER A 18 -0.600 4.738 1.078 1.00 0.17 C ATOM 252 O SER A 18 0.239 4.036 1.633 1.00 0.24 O ATOM 253 CB SER A 18 -1.857 6.117 2.751 1.00 0.26 C ATOM 254 OG SER A 18 -2.256 7.431 3.104 1.00 1.05 O ATOM 0 H SER A 18 -2.399 7.247 0.640 1.00 0.20 H new ATOM 0 HA SER A 18 0.063 6.579 1.909 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.732 5.523 2.487 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.388 5.631 3.607 1.00 0.26 H new ATOM 0 HG SER A 18 -2.882 7.392 3.857 1.00 1.05 H new ATOM 260 N LEU A 19 -1.296 4.331 0.029 1.00 0.15 N ATOM 261 CA LEU A 19 -1.059 3.035 -0.582 1.00 0.16 C ATOM 262 C LEU A 19 0.244 3.074 -1.359 1.00 0.13 C ATOM 263 O LEU A 19 1.151 2.289 -1.108 1.00 0.13 O ATOM 264 CB LEU A 19 -2.227 2.671 -1.502 1.00 0.25 C ATOM 265 CG LEU A 19 -2.187 1.281 -2.160 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.357 1.279 -3.432 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.660 0.227 -1.196 1.00 0.87 C ATOM 0 H LEU A 19 -2.030 4.881 -0.417 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.983 2.273 0.194 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -3.149 2.747 -0.926 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.282 3.419 -2.293 1.00 0.25 H new ATOM 0 HG LEU A 19 -3.215 1.032 -2.425 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -1.355 0.278 -3.864 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -1.785 1.982 -4.147 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.334 1.575 -3.199 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.644 -0.744 -1.691 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.650 0.492 -0.884 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -2.308 0.177 -0.321 1.00 0.87 H new ATOM 279 N ALA A 20 0.317 3.998 -2.303 1.00 0.17 N ATOM 280 CA ALA A 20 1.512 4.191 -3.119 1.00 0.20 C ATOM 281 C ALA A 20 2.750 4.465 -2.264 1.00 0.17 C ATOM 282 O ALA A 20 3.839 3.988 -2.577 1.00 0.20 O ATOM 283 CB ALA A 20 1.289 5.321 -4.111 1.00 0.26 C ATOM 0 H ALA A 20 -0.447 4.636 -2.528 1.00 0.17 H new ATOM 0 HA ALA A 20 1.694 3.265 -3.664 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.186 5.457 -4.715 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.448 5.075 -4.760 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.072 6.242 -3.570 1.00 0.26 H new ATOM 289 N GLN A 21 2.591 5.221 -1.182 1.00 0.16 N ATOM 290 CA GLN A 21 3.716 5.474 -0.287 1.00 0.18 C ATOM 291 C GLN A 21 4.058 4.206 0.495 1.00 0.13 C ATOM 292 O GLN A 21 5.185 4.029 0.946 1.00 0.15 O ATOM 293 CB GLN A 21 3.422 6.615 0.684 1.00 0.25 C ATOM 294 CG GLN A 21 2.696 6.171 1.938 1.00 0.27 C ATOM 295 CD GLN A 21 2.610 7.264 2.979 1.00 0.60 C ATOM 296 OE1 GLN A 21 3.469 8.143 3.045 1.00 1.29 O ATOM 297 NE2 GLN A 21 1.584 7.210 3.810 1.00 1.31 N ATOM 0 H GLN A 21 1.713 5.661 -0.907 1.00 0.16 H new ATOM 0 HA GLN A 21 4.567 5.768 -0.902 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.361 7.092 0.967 1.00 0.25 H new ATOM 0 HB3 GLN A 21 2.822 7.369 0.175 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.690 5.846 1.675 1.00 0.27 H new ATOM 0 HG3 GLN A 21 3.209 5.309 2.364 1.00 0.27 H new ATOM 0 HE21 GLN A 21 0.894 6.464 3.721 1.00 1.31 H new ATOM 0 HE22 GLN A 21 1.482 7.914 4.541 1.00 1.31 H new ATOM 306 N HIS A 22 3.077 3.326 0.649 1.00 0.10 N ATOM 307 CA HIS A 22 3.288 2.062 1.340 1.00 0.10 C ATOM 308 C HIS A 22 4.096 1.118 0.456 1.00 0.10 C ATOM 309 O HIS A 22 4.963 0.393 0.928 1.00 0.12 O ATOM 310 CB HIS A 22 1.946 1.427 1.743 1.00 0.12 C ATOM 311 CG HIS A 22 2.060 -0.008 2.155 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.365 -0.427 3.430 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.943 -1.130 1.409 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.429 -1.763 3.417 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.176 -2.243 2.207 1.00 0.21 N ATOM 0 H HIS A 22 2.127 3.465 0.304 1.00 0.10 H new ATOM 0 HA HIS A 22 3.850 2.251 2.254 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.516 1.999 2.565 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.253 1.502 0.905 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.515 0.174 4.240 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.705 -1.157 0.356 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.657 -2.372 4.280 1.00 0.21 H new ATOM 323 N VAL A 23 3.824 1.132 -0.833 1.00 0.13 N ATOM 324 CA VAL A 23 4.627 0.352 -1.758 1.00 0.18 C ATOM 325 C VAL A 23 6.027 0.953 -1.853 1.00 0.19 C ATOM 326 O VAL A 23 6.975 0.285 -2.264 1.00 0.23 O ATOM 327 CB VAL A 23 3.989 0.216 -3.161 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.508 -1.208 -3.386 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.831 1.165 -3.335 1.00 0.21 C ATOM 0 H VAL A 23 3.067 1.665 -1.261 1.00 0.13 H new ATOM 0 HA VAL A 23 4.685 -0.661 -1.359 1.00 0.18 H new ATOM 0 HB VAL A 23 4.756 0.466 -3.894 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.061 -1.289 -4.377 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.352 -1.893 -3.311 1.00 0.30 H new ATOM 0 HG13 VAL A 23 2.765 -1.465 -2.631 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.407 1.043 -4.332 1.00 0.21 H new ATOM 0 HG22 VAL A 23 2.068 0.949 -2.587 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.179 2.191 -3.213 1.00 0.21 H new ATOM 339 N ARG A 24 6.150 2.218 -1.441 1.00 0.18 N ATOM 340 CA ARG A 24 7.454 2.858 -1.307 1.00 0.21 C ATOM 341 C ARG A 24 8.191 2.324 -0.085 1.00 0.18 C ATOM 342 O ARG A 24 9.392 2.067 -0.153 1.00 0.22 O ATOM 343 CB ARG A 24 7.338 4.372 -1.154 1.00 0.26 C ATOM 344 CG ARG A 24 6.676 5.085 -2.318 1.00 0.33 C ATOM 345 CD ARG A 24 6.943 6.583 -2.271 1.00 0.85 C ATOM 346 NE ARG A 24 6.825 7.130 -0.917 1.00 1.65 N ATOM 347 CZ ARG A 24 6.764 8.435 -0.640 1.00 2.54 C ATOM 348 NH1 ARG A 24 6.781 9.327 -1.624 1.00 2.86 N ATOM 349 NH2 ARG A 24 6.703 8.849 0.619 1.00 3.52 N ATOM 0 H ARG A 24 5.361 2.816 -1.196 1.00 0.18 H new ATOM 0 HA ARG A 24 8.002 2.629 -2.221 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.774 4.588 -0.247 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.337 4.786 -1.015 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.048 4.676 -3.257 1.00 0.33 H new ATOM 0 HG3 ARG A 24 5.601 4.904 -2.295 1.00 0.33 H new ATOM 0 HD2 ARG A 24 7.943 6.783 -2.655 1.00 0.85 H new ATOM 0 HD3 ARG A 24 6.241 7.095 -2.929 1.00 0.85 H new ATOM 0 HE ARG A 24 6.787 6.473 -0.137 1.00 1.65 H new ATOM 0 HH11 ARG A 24 6.841 9.016 -2.594 1.00 2.86 H new ATOM 0 HH12 ARG A 24 6.734 10.323 -1.410 1.00 2.86 H new ATOM 0 HH21 ARG A 24 6.703 8.170 1.380 1.00 3.52 H new ATOM 0 HH22 ARG A 24 6.657 9.847 0.826 1.00 3.52 H new ATOM 363 N ILE A 25 7.482 2.182 1.047 1.00 0.16 N ATOM 364 CA ILE A 25 8.124 1.700 2.271 1.00 0.21 C ATOM 365 C ILE A 25 8.745 0.320 2.049 1.00 0.25 C ATOM 366 O ILE A 25 9.745 -0.022 2.677 1.00 0.35 O ATOM 367 CB ILE A 25 7.181 1.646 3.506 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.233 0.443 3.438 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.395 2.943 3.635 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.495 0.169 4.728 1.00 0.32 C ATOM 0 H ILE A 25 6.487 2.390 1.136 1.00 0.16 H new ATOM 0 HA ILE A 25 8.897 2.435 2.497 1.00 0.21 H new ATOM 0 HB ILE A 25 7.803 1.526 4.393 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.506 0.611 2.644 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.806 -0.443 3.164 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.740 2.887 4.505 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.086 3.777 3.754 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.794 3.095 2.738 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.845 -0.696 4.599 1.00 0.32 H new ATOM 0 HD12 ILE A 25 6.214 -0.032 5.523 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.893 1.038 4.995 1.00 0.32 H new ATOM 382 N HIS A 26 8.165 -0.455 1.133 1.00 0.25 N ATOM 383 CA HIS A 26 8.694 -1.774 0.797 1.00 0.34 C ATOM 384 C HIS A 26 10.038 -1.661 0.089 1.00 0.49 C ATOM 385 O HIS A 26 10.843 -2.592 0.115 1.00 0.65 O ATOM 386 CB HIS A 26 7.706 -2.552 -0.077 1.00 0.34 C ATOM 387 CG HIS A 26 6.504 -3.029 0.674 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.570 -3.937 1.709 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.192 -2.690 0.552 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.330 -4.117 2.178 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.464 -3.386 1.516 1.00 0.40 N ATOM 0 H HIS A 26 7.329 -0.191 0.611 1.00 0.25 H new ATOM 0 HA HIS A 26 8.839 -2.318 1.730 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.383 -1.917 -0.902 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.216 -3.410 -0.516 1.00 0.34 H new ATOM 0 HD1 HIS A 26 7.415 -4.391 2.056 1.00 0.32 H new ATOM 0 HD2 HIS A 26 4.783 -1.998 -0.170 1.00 0.35 H new ATOM 0 HE1 HIS A 26 5.075 -4.777 2.994 1.00 0.36 H new ATOM 399 N THR A 27 10.272 -0.518 -0.537 1.00 0.63 N ATOM 400 CA THR A 27 11.526 -0.258 -1.222 1.00 0.86 C ATOM 401 C THR A 27 12.594 0.208 -0.233 1.00 1.02 C ATOM 402 O THR A 27 13.757 -0.189 -0.318 1.00 1.20 O ATOM 403 CB THR A 27 11.340 0.826 -2.300 1.00 1.16 C ATOM 404 OG1 THR A 27 10.218 0.505 -3.130 1.00 1.78 O ATOM 405 CG2 THR A 27 12.585 0.959 -3.159 1.00 1.94 C ATOM 0 H THR A 27 9.602 0.250 -0.584 1.00 0.63 H new ATOM 0 HA THR A 27 11.846 -1.188 -1.691 1.00 0.86 H new ATOM 0 HB THR A 27 11.162 1.776 -1.796 1.00 1.16 H new ATOM 0 HG1 THR A 27 10.106 1.200 -3.812 1.00 1.78 H new ATOM 0 HG21 THR A 27 12.427 1.731 -3.912 1.00 1.94 H new ATOM 0 HG22 THR A 27 13.433 1.233 -2.531 1.00 1.94 H new ATOM 0 HG23 THR A 27 12.790 0.009 -3.651 1.00 1.94 H new ATOM 413 N ALA A 28 12.180 1.042 0.710 1.00 1.23 N ATOM 414 CA ALA A 28 13.101 1.632 1.672 1.00 1.60 C ATOM 415 C ALA A 28 13.474 0.638 2.768 1.00 2.16 C ATOM 416 O ALA A 28 14.648 0.311 2.949 1.00 2.81 O ATOM 417 CB ALA A 28 12.490 2.890 2.274 1.00 2.17 C ATOM 0 H ALA A 28 11.208 1.327 0.830 1.00 1.23 H new ATOM 0 HA ALA A 28 14.017 1.899 1.146 1.00 1.60 H new ATOM 0 HB1 ALA A 28 13.185 3.324 2.992 1.00 2.17 H new ATOM 0 HB2 ALA A 28 12.288 3.611 1.482 1.00 2.17 H new ATOM 0 HB3 ALA A 28 11.558 2.636 2.779 1.00 2.17 H new ATOM 423 N GLN A 29 12.471 0.148 3.479 1.00 2.71 N ATOM 424 CA GLN A 29 12.692 -0.730 4.613 1.00 3.78 C ATOM 425 C GLN A 29 11.419 -1.512 4.923 1.00 4.53 C ATOM 426 O GLN A 29 11.327 -2.686 4.506 1.00 5.09 O ATOM 427 CB GLN A 29 13.140 0.086 5.827 1.00 4.25 C ATOM 428 CG GLN A 29 13.417 -0.750 7.063 1.00 4.90 C ATOM 429 CD GLN A 29 14.035 0.061 8.185 1.00 5.67 C ATOM 430 OE1 GLN A 29 15.255 0.159 8.296 1.00 6.36 O ATOM 431 NE2 GLN A 29 13.201 0.646 9.028 1.00 5.91 N ATOM 432 OXT GLN A 29 10.499 -0.939 5.543 1.00 4.97 O ATOM 0 H GLN A 29 11.489 0.347 3.287 1.00 2.71 H new ATOM 0 HA GLN A 29 13.481 -1.442 4.368 1.00 3.78 H new ATOM 0 HB2 GLN A 29 14.041 0.641 5.567 1.00 4.25 H new ATOM 0 HB3 GLN A 29 12.370 0.821 6.063 1.00 4.25 H new ATOM 0 HG2 GLN A 29 12.486 -1.197 7.412 1.00 4.90 H new ATOM 0 HG3 GLN A 29 14.085 -1.570 6.801 1.00 4.90 H new ATOM 0 HE21 GLN A 29 12.194 0.542 8.904 1.00 5.91 H new ATOM 0 HE22 GLN A 29 13.565 1.201 9.802 1.00 5.91 H new TER 441 GLN A 29 HETATM 442 ZN ZN A 101 2.638 -4.125 1.134 1.00 0.34 ZN