USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=5 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) 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 66:sc= 0.402 USER MOD Single : A 12 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0454) USER MOD Single : A 17 ASN : amide:sc= -0.0159 K(o=-0.016,f=-0.75) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 27 THR OG1 : rot -140:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -14.892 0.447 1.142 1.00 3.19 N ATOM 2 CA HIS A 1 -14.405 0.216 -0.236 1.00 2.65 C ATOM 3 C HIS A 1 -12.904 0.463 -0.316 1.00 2.25 C ATOM 4 O HIS A 1 -12.415 1.509 0.107 1.00 2.59 O ATOM 5 CB HIS A 1 -15.142 1.132 -1.219 1.00 3.09 C ATOM 6 CG HIS A 1 -14.706 0.984 -2.650 1.00 3.82 C ATOM 7 ND1 HIS A 1 -14.147 2.015 -3.376 1.00 4.55 N ATOM 8 CD2 HIS A 1 -14.760 -0.075 -3.491 1.00 4.47 C ATOM 9 CE1 HIS A 1 -13.875 1.597 -4.597 1.00 5.41 C ATOM 10 NE2 HIS A 1 -14.236 0.330 -4.695 1.00 5.39 N ATOM 0 H1 HIS A 1 -15.917 0.275 1.181 1.00 3.19 H new ATOM 0 H2 HIS A 1 -14.407 -0.201 1.795 1.00 3.19 H new ATOM 0 H3 HIS A 1 -14.695 1.430 1.420 1.00 3.19 H new ATOM 0 HA HIS A 1 -14.604 -0.821 -0.505 1.00 2.65 H new ATOM 0 HB2 HIS A 1 -16.211 0.929 -1.155 1.00 3.09 H new ATOM 0 HB3 HIS A 1 -14.995 2.168 -0.912 1.00 3.09 H new ATOM 0 HD2 HIS A 1 -15.144 -1.057 -3.259 1.00 4.47 H new ATOM 0 HE1 HIS A 1 -13.432 2.190 -5.383 1.00 5.41 H new ATOM 0 HE2 HIS A 1 -14.141 -0.252 -5.527 1.00 5.39 H new ATOM 21 N ILE A 2 -12.186 -0.508 -0.854 1.00 1.94 N ATOM 22 CA ILE A 2 -10.745 -0.400 -1.034 1.00 1.74 C ATOM 23 C ILE A 2 -10.443 0.284 -2.364 1.00 1.32 C ATOM 24 O ILE A 2 -10.961 -0.113 -3.407 1.00 1.66 O ATOM 25 CB ILE A 2 -10.055 -1.792 -0.985 1.00 2.25 C ATOM 26 CG1 ILE A 2 -10.069 -2.374 0.439 1.00 2.50 C ATOM 27 CG2 ILE A 2 -8.625 -1.716 -1.497 1.00 3.02 C ATOM 28 CD1 ILE A 2 -11.431 -2.831 0.918 1.00 2.80 C ATOM 0 H ILE A 2 -12.582 -1.391 -1.178 1.00 1.94 H new ATOM 0 HA ILE A 2 -10.347 0.197 -0.214 1.00 1.74 H new ATOM 0 HB ILE A 2 -10.624 -2.455 -1.636 1.00 2.25 H new ATOM 0 HG12 ILE A 2 -9.382 -3.219 0.479 1.00 2.50 H new ATOM 0 HG13 ILE A 2 -9.689 -1.621 1.129 1.00 2.50 H new ATOM 0 HG21 ILE A 2 -8.169 -2.705 -1.450 1.00 3.02 H new ATOM 0 HG22 ILE A 2 -8.626 -1.365 -2.529 1.00 3.02 H new ATOM 0 HG23 ILE A 2 -8.054 -1.023 -0.879 1.00 3.02 H new ATOM 0 HD11 ILE A 2 -11.347 -3.227 1.930 1.00 2.80 H new ATOM 0 HD12 ILE A 2 -12.120 -1.986 0.915 1.00 2.80 H new ATOM 0 HD13 ILE A 2 -11.808 -3.609 0.254 1.00 2.80 H new ATOM 40 N LEU A 3 -9.625 1.328 -2.313 1.00 1.06 N ATOM 41 CA LEU A 3 -9.291 2.095 -3.505 1.00 1.17 C ATOM 42 C LEU A 3 -8.048 1.513 -4.161 1.00 0.96 C ATOM 43 O LEU A 3 -8.024 1.264 -5.368 1.00 1.32 O ATOM 44 CB LEU A 3 -9.077 3.573 -3.140 1.00 1.68 C ATOM 45 CG LEU A 3 -9.210 4.588 -4.290 1.00 2.13 C ATOM 46 CD1 LEU A 3 -8.017 4.524 -5.234 1.00 2.91 C ATOM 47 CD2 LEU A 3 -10.510 4.361 -5.052 1.00 2.44 C ATOM 0 H LEU A 3 -9.181 1.663 -1.458 1.00 1.06 H new ATOM 0 HA LEU A 3 -10.116 2.036 -4.214 1.00 1.17 H new ATOM 0 HB2 LEU A 3 -9.794 3.840 -2.364 1.00 1.68 H new ATOM 0 HB3 LEU A 3 -8.083 3.677 -2.706 1.00 1.68 H new ATOM 0 HG LEU A 3 -9.230 5.586 -3.852 1.00 2.13 H new ATOM 0 HD11 LEU A 3 -8.146 5.254 -6.033 1.00 2.91 H new ATOM 0 HD12 LEU A 3 -7.104 4.747 -4.682 1.00 2.91 H new ATOM 0 HD13 LEU A 3 -7.946 3.525 -5.664 1.00 2.91 H new ATOM 0 HD21 LEU A 3 -10.589 5.087 -5.862 1.00 2.44 H new ATOM 0 HD22 LEU A 3 -10.518 3.353 -5.466 1.00 2.44 H new ATOM 0 HD23 LEU A 3 -11.355 4.481 -4.374 1.00 2.44 H new ATOM 59 N TYR A 4 -7.021 1.279 -3.356 1.00 0.65 N ATOM 60 CA TYR A 4 -5.767 0.749 -3.856 1.00 0.52 C ATOM 61 C TYR A 4 -5.227 -0.310 -2.907 1.00 0.49 C ATOM 62 O TYR A 4 -5.163 -0.103 -1.696 1.00 0.78 O ATOM 63 CB TYR A 4 -4.747 1.871 -4.032 1.00 0.71 C ATOM 64 CG TYR A 4 -4.263 2.022 -5.456 1.00 0.99 C ATOM 65 CD1 TYR A 4 -3.542 1.009 -6.074 1.00 1.14 C ATOM 66 CD2 TYR A 4 -4.526 3.179 -6.184 1.00 1.32 C ATOM 67 CE1 TYR A 4 -3.102 1.140 -7.376 1.00 1.50 C ATOM 68 CE2 TYR A 4 -4.087 3.317 -7.486 1.00 1.64 C ATOM 69 CZ TYR A 4 -3.370 2.304 -8.074 1.00 1.70 C ATOM 70 OH TYR A 4 -2.942 2.426 -9.377 1.00 2.08 O ATOM 0 H TYR A 4 -7.035 1.450 -2.350 1.00 0.65 H new ATOM 0 HA TYR A 4 -5.948 0.289 -4.827 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -5.191 2.811 -3.705 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -3.892 1.680 -3.383 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -3.322 0.104 -5.527 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -5.082 3.982 -5.723 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -2.552 0.339 -7.847 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -4.307 4.218 -8.040 1.00 1.64 H new ATOM 0 HH TYR A 4 -3.209 3.301 -9.728 1.00 2.08 H new ATOM 80 N ALA A 5 -4.840 -1.447 -3.462 1.00 0.32 N ATOM 81 CA ALA A 5 -4.382 -2.562 -2.653 1.00 0.28 C ATOM 82 C ALA A 5 -2.915 -2.889 -2.909 1.00 0.24 C ATOM 83 O ALA A 5 -2.473 -2.980 -4.057 1.00 0.35 O ATOM 84 CB ALA A 5 -5.246 -3.784 -2.917 1.00 0.33 C ATOM 0 H ALA A 5 -4.834 -1.621 -4.467 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.473 -2.270 -1.607 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.896 -4.616 -2.306 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.282 -3.559 -2.664 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.181 -4.055 -3.971 1.00 0.33 H new ATOM 90 N CYS A 6 -2.170 -3.063 -1.828 1.00 0.18 N ATOM 91 CA CYS A 6 -0.786 -3.491 -1.902 1.00 0.19 C ATOM 92 C CYS A 6 -0.750 -5.015 -1.943 1.00 0.20 C ATOM 93 O CYS A 6 -0.868 -5.678 -0.909 1.00 0.24 O ATOM 94 CB CYS A 6 -0.008 -2.979 -0.690 1.00 0.22 C ATOM 95 SG CYS A 6 1.788 -3.103 -0.846 1.00 0.37 S ATOM 0 H CYS A 6 -2.509 -2.911 -0.878 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.322 -3.085 -2.801 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.274 -1.936 -0.517 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.323 -3.538 0.191 1.00 0.22 H new ATOM 100 N ASP A 7 -0.609 -5.568 -3.137 1.00 0.36 N ATOM 101 CA ASP A 7 -0.614 -7.014 -3.308 1.00 0.49 C ATOM 102 C ASP A 7 0.684 -7.619 -2.796 1.00 0.48 C ATOM 103 O ASP A 7 1.610 -6.891 -2.431 1.00 0.45 O ATOM 104 CB ASP A 7 -0.845 -7.406 -4.773 1.00 0.69 C ATOM 105 CG ASP A 7 0.260 -6.939 -5.698 1.00 1.30 C ATOM 106 OD1 ASP A 7 1.211 -7.714 -5.941 1.00 1.65 O ATOM 107 OD2 ASP A 7 0.175 -5.798 -6.195 1.00 2.05 O ATOM 0 H ASP A 7 -0.490 -5.040 -4.001 1.00 0.36 H new ATOM 0 HA ASP A 7 -1.442 -7.412 -2.721 1.00 0.49 H new ATOM 0 HB2 ASP A 7 -0.934 -8.490 -4.842 1.00 0.69 H new ATOM 0 HB3 ASP A 7 -1.793 -6.986 -5.109 1.00 0.69 H new ATOM 112 N SER A 8 0.716 -8.949 -2.734 1.00 0.58 N ATOM 113 CA SER A 8 1.869 -9.707 -2.235 1.00 0.64 C ATOM 114 C SER A 8 1.911 -9.712 -0.700 1.00 0.68 C ATOM 115 O SER A 8 2.171 -10.749 -0.089 1.00 1.11 O ATOM 116 CB SER A 8 3.187 -9.179 -2.826 1.00 0.69 C ATOM 117 OG SER A 8 3.135 -9.163 -4.247 1.00 1.41 O ATOM 0 H SER A 8 -0.062 -9.538 -3.030 1.00 0.58 H new ATOM 0 HA SER A 8 1.750 -10.739 -2.566 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.380 -8.173 -2.454 1.00 0.69 H new ATOM 0 HB3 SER A 8 4.015 -9.806 -2.495 1.00 0.69 H new ATOM 0 HG SER A 8 2.464 -8.513 -4.542 1.00 1.41 H new ATOM 123 N CYS A 9 1.661 -8.564 -0.076 1.00 0.36 N ATOM 124 CA CYS A 9 1.566 -8.499 1.381 1.00 0.38 C ATOM 125 C CYS A 9 0.104 -8.466 1.826 1.00 0.37 C ATOM 126 O CYS A 9 -0.222 -8.840 2.951 1.00 0.49 O ATOM 127 CB CYS A 9 2.307 -7.273 1.908 1.00 0.39 C ATOM 128 SG CYS A 9 2.986 -6.239 0.601 1.00 0.72 S ATOM 0 H CYS A 9 1.521 -7.672 -0.551 1.00 0.36 H new ATOM 0 HA CYS A 9 2.032 -9.394 1.794 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.625 -6.678 2.516 1.00 0.39 H new ATOM 0 HB3 CYS A 9 3.116 -7.599 2.562 1.00 0.39 H new ATOM 133 N GLY A 10 -0.768 -8.009 0.929 1.00 0.32 N ATOM 134 CA GLY A 10 -2.197 -8.027 1.194 1.00 0.34 C ATOM 135 C GLY A 10 -2.678 -6.808 1.958 1.00 0.34 C ATOM 136 O GLY A 10 -3.623 -6.897 2.741 1.00 0.62 O ATOM 0 H GLY A 10 -0.508 -7.625 0.020 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.735 -8.090 0.248 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.444 -8.924 1.762 1.00 0.34 H new ATOM 140 N ASP A 11 -2.049 -5.666 1.719 1.00 0.17 N ATOM 141 CA ASP A 11 -2.382 -4.450 2.444 1.00 0.23 C ATOM 142 C ASP A 11 -3.451 -3.677 1.685 1.00 0.26 C ATOM 143 O ASP A 11 -3.188 -3.123 0.619 1.00 0.47 O ATOM 144 CB ASP A 11 -1.135 -3.581 2.619 1.00 0.33 C ATOM 145 CG ASP A 11 0.118 -4.389 2.895 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.306 -4.816 4.063 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.911 -4.624 1.962 1.00 1.24 O ATOM 0 H ASP A 11 -1.306 -5.557 1.029 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.763 -4.718 3.429 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -0.985 -2.985 1.719 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.298 -2.883 3.440 1.00 0.33 H new ATOM 152 N LYS A 12 -4.657 -3.642 2.223 1.00 0.30 N ATOM 153 CA LYS A 12 -5.780 -3.033 1.522 1.00 0.35 C ATOM 154 C LYS A 12 -6.035 -1.618 2.029 1.00 0.28 C ATOM 155 O LYS A 12 -6.540 -1.428 3.135 1.00 0.34 O ATOM 156 CB LYS A 12 -7.036 -3.885 1.699 1.00 0.52 C ATOM 157 CG LYS A 12 -6.830 -5.353 1.381 1.00 0.84 C ATOM 158 CD LYS A 12 -6.337 -5.549 -0.041 1.00 1.06 C ATOM 159 CE LYS A 12 -6.120 -7.016 -0.358 1.00 1.53 C ATOM 160 NZ LYS A 12 -7.401 -7.766 -0.432 1.00 2.22 N ATOM 0 H LYS A 12 -4.886 -4.026 3.140 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.531 -2.979 0.462 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.385 -3.791 2.727 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -7.824 -3.491 1.057 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -6.110 -5.780 2.079 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -7.767 -5.892 1.520 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -7.061 -5.128 -0.739 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -5.404 -5.004 -0.182 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -5.591 -7.107 -1.307 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -5.483 -7.461 0.406 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -7.220 -8.728 -0.782 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -7.829 -7.817 0.515 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -8.052 -7.278 -1.080 1.00 2.22 H new ATOM 174 N PHE A 13 -5.675 -0.631 1.221 1.00 0.25 N ATOM 175 CA PHE A 13 -5.838 0.769 1.596 1.00 0.25 C ATOM 176 C PHE A 13 -7.060 1.395 0.931 1.00 0.26 C ATOM 177 O PHE A 13 -7.421 1.059 -0.201 1.00 0.41 O ATOM 178 CB PHE A 13 -4.586 1.567 1.230 1.00 0.32 C ATOM 179 CG PHE A 13 -3.398 1.253 2.090 1.00 0.34 C ATOM 180 CD1 PHE A 13 -3.121 2.015 3.215 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.561 0.195 1.779 1.00 0.37 C ATOM 182 CE1 PHE A 13 -2.030 1.728 4.011 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.469 -0.096 2.571 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.205 0.670 3.690 1.00 0.44 C ATOM 0 H PHE A 13 -5.266 -0.773 0.297 1.00 0.25 H new ATOM 0 HA PHE A 13 -5.988 0.801 2.675 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.332 1.370 0.189 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.809 2.631 1.308 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.766 2.842 3.471 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.765 -0.409 0.907 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.823 2.330 4.883 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.821 -0.922 2.316 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.353 0.441 4.313 1.00 0.44 H new ATOM 194 N LEU A 14 -7.689 2.314 1.645 1.00 0.28 N ATOM 195 CA LEU A 14 -8.813 3.068 1.112 1.00 0.37 C ATOM 196 C LEU A 14 -8.305 4.378 0.517 1.00 0.33 C ATOM 197 O LEU A 14 -9.021 5.077 -0.200 1.00 0.52 O ATOM 198 CB LEU A 14 -9.856 3.358 2.202 1.00 0.57 C ATOM 199 CG LEU A 14 -10.635 2.146 2.736 1.00 1.15 C ATOM 200 CD1 LEU A 14 -9.764 1.269 3.625 1.00 1.91 C ATOM 201 CD2 LEU A 14 -11.873 2.607 3.487 1.00 1.81 C ATOM 0 H LEU A 14 -7.438 2.558 2.603 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.295 2.471 0.338 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -9.351 3.837 3.041 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.572 4.079 1.808 1.00 0.57 H new ATOM 0 HG LEU A 14 -10.944 1.543 1.882 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -10.348 0.422 3.985 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -8.911 0.905 3.053 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -9.409 1.852 4.475 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -12.416 1.739 3.860 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -11.576 3.238 4.325 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -12.516 3.176 2.815 1.00 1.81 H new ATOM 213 N ASP A 15 -7.059 4.696 0.839 1.00 0.32 N ATOM 214 CA ASP A 15 -6.383 5.862 0.290 1.00 0.36 C ATOM 215 C ASP A 15 -5.343 5.398 -0.715 1.00 0.23 C ATOM 216 O ASP A 15 -4.747 4.334 -0.553 1.00 0.25 O ATOM 217 CB ASP A 15 -5.685 6.669 1.394 1.00 0.58 C ATOM 218 CG ASP A 15 -6.619 7.126 2.495 1.00 1.13 C ATOM 219 OD1 ASP A 15 -7.197 8.224 2.382 1.00 1.54 O ATOM 220 OD2 ASP A 15 -6.761 6.394 3.497 1.00 2.03 O ATOM 0 H ASP A 15 -6.489 4.153 1.488 1.00 0.32 H new ATOM 0 HA ASP A 15 -7.125 6.501 -0.188 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -4.892 6.061 1.831 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -5.208 7.542 0.948 1.00 0.58 H new ATOM 225 N ALA A 16 -5.113 6.198 -1.741 1.00 0.25 N ATOM 226 CA ALA A 16 -4.148 5.849 -2.766 1.00 0.28 C ATOM 227 C ALA A 16 -2.810 6.427 -2.372 1.00 0.21 C ATOM 228 O ALA A 16 -1.755 5.832 -2.583 1.00 0.23 O ATOM 229 CB ALA A 16 -4.589 6.369 -4.126 1.00 0.45 C ATOM 0 H ALA A 16 -5.581 7.093 -1.886 1.00 0.25 H new ATOM 0 HA ALA A 16 -4.070 4.765 -2.849 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -3.849 6.095 -4.878 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.552 5.931 -4.388 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.682 7.454 -4.088 1.00 0.45 H new ATOM 235 N ASN A 17 -2.892 7.592 -1.760 1.00 0.22 N ATOM 236 CA ASN A 17 -1.733 8.299 -1.251 1.00 0.28 C ATOM 237 C ASN A 17 -0.925 7.409 -0.315 1.00 0.24 C ATOM 238 O ASN A 17 0.292 7.258 -0.466 1.00 0.28 O ATOM 239 CB ASN A 17 -2.216 9.526 -0.491 1.00 0.39 C ATOM 240 CG ASN A 17 -1.109 10.533 -0.237 1.00 0.59 C ATOM 241 OD1 ASN A 17 -0.215 10.719 -1.066 1.00 1.06 O ATOM 242 ND2 ASN A 17 -1.149 11.166 0.922 1.00 1.45 N ATOM 0 H ASN A 17 -3.774 8.079 -1.600 1.00 0.22 H new ATOM 0 HA ASN A 17 -1.093 8.589 -2.084 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -3.015 10.006 -1.055 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.642 9.213 0.462 1.00 0.39 H new ATOM 0 HD21 ASN A 17 -0.421 11.840 1.161 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -1.908 10.981 1.578 1.00 1.45 H new ATOM 249 N SER A 18 -1.621 6.805 0.636 1.00 0.20 N ATOM 250 CA SER A 18 -0.989 5.967 1.645 1.00 0.20 C ATOM 251 C SER A 18 -0.558 4.637 1.045 1.00 0.17 C ATOM 252 O SER A 18 0.386 4.015 1.518 1.00 0.24 O ATOM 253 CB SER A 18 -1.958 5.732 2.805 1.00 0.26 C ATOM 254 OG SER A 18 -2.556 6.950 3.217 1.00 1.05 O ATOM 0 H SER A 18 -2.634 6.881 0.731 1.00 0.20 H new ATOM 0 HA SER A 18 -0.102 6.479 2.017 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.731 5.027 2.501 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.426 5.281 3.643 1.00 0.26 H new ATOM 0 HG SER A 18 -3.173 6.777 3.958 1.00 1.05 H new ATOM 260 N LEU A 19 -1.250 4.217 -0.004 1.00 0.15 N ATOM 261 CA LEU A 19 -0.931 2.970 -0.678 1.00 0.16 C ATOM 262 C LEU A 19 0.387 3.099 -1.419 1.00 0.13 C ATOM 263 O LEU A 19 1.319 2.343 -1.175 1.00 0.13 O ATOM 264 CB LEU A 19 -2.059 2.590 -1.649 1.00 0.25 C ATOM 265 CG LEU A 19 -1.896 1.266 -2.413 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.020 1.425 -3.643 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.338 0.186 -1.506 1.00 0.87 C ATOM 0 H LEU A 19 -2.038 4.724 -0.407 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.834 2.180 0.067 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -2.992 2.546 -1.086 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.165 3.393 -2.379 1.00 0.25 H new ATOM 0 HG LEU A 19 -2.888 0.966 -2.750 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -0.931 0.466 -4.153 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -1.469 2.154 -4.317 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.030 1.769 -3.343 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.231 -0.742 -2.068 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.364 0.496 -1.128 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -2.018 0.027 -0.669 1.00 0.87 H new ATOM 279 N ALA A 20 0.444 4.053 -2.337 1.00 0.17 N ATOM 280 CA ALA A 20 1.640 4.280 -3.149 1.00 0.20 C ATOM 281 C ALA A 20 2.879 4.509 -2.287 1.00 0.17 C ATOM 282 O ALA A 20 3.958 4.015 -2.609 1.00 0.20 O ATOM 283 CB ALA A 20 1.425 5.450 -4.098 1.00 0.26 C ATOM 0 H ALA A 20 -0.327 4.688 -2.542 1.00 0.17 H new ATOM 0 HA ALA A 20 1.814 3.378 -3.735 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.324 5.605 -4.694 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.585 5.234 -4.758 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.212 6.351 -3.523 1.00 0.26 H new ATOM 289 N GLN A 21 2.731 5.239 -1.186 1.00 0.16 N ATOM 290 CA GLN A 21 3.859 5.468 -0.286 1.00 0.18 C ATOM 291 C GLN A 21 4.177 4.188 0.483 1.00 0.13 C ATOM 292 O GLN A 21 5.297 3.988 0.944 1.00 0.15 O ATOM 293 CB GLN A 21 3.567 6.596 0.700 1.00 0.25 C ATOM 294 CG GLN A 21 2.691 6.167 1.862 1.00 0.27 C ATOM 295 CD GLN A 21 2.550 7.242 2.921 1.00 0.60 C ATOM 296 OE1 GLN A 21 2.599 8.438 2.627 1.00 1.29 O ATOM 297 NE2 GLN A 21 2.377 6.825 4.163 1.00 1.31 N ATOM 0 H GLN A 21 1.856 5.677 -0.897 1.00 0.16 H new ATOM 0 HA GLN A 21 4.717 5.759 -0.892 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.509 6.983 1.088 1.00 0.25 H new ATOM 0 HB3 GLN A 21 3.080 7.415 0.170 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.703 5.901 1.487 1.00 0.27 H new ATOM 0 HG3 GLN A 21 3.111 5.270 2.316 1.00 0.27 H new ATOM 0 HE21 GLN A 21 2.342 5.826 4.365 1.00 1.31 H new ATOM 0 HE22 GLN A 21 2.278 7.502 4.919 1.00 1.31 H new ATOM 306 N HIS A 22 3.180 3.331 0.614 1.00 0.10 N ATOM 307 CA HIS A 22 3.345 2.053 1.284 1.00 0.10 C ATOM 308 C HIS A 22 4.146 1.107 0.399 1.00 0.10 C ATOM 309 O HIS A 22 5.002 0.369 0.873 1.00 0.12 O ATOM 310 CB HIS A 22 1.977 1.455 1.640 1.00 0.12 C ATOM 311 CG HIS A 22 2.045 0.039 2.103 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.291 -0.334 3.400 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.920 -1.108 1.395 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.323 -1.668 3.441 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.099 -2.192 2.244 1.00 0.21 N ATOM 0 H HIS A 22 2.238 3.500 0.261 1.00 0.10 H new ATOM 0 HA HIS A 22 3.894 2.203 2.213 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.517 2.062 2.420 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.327 1.512 0.767 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.425 0.295 4.191 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.714 -1.170 0.337 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.508 -2.246 4.334 1.00 0.21 H new ATOM 323 N VAL A 23 3.883 1.133 -0.895 1.00 0.13 N ATOM 324 CA VAL A 23 4.696 0.362 -1.824 1.00 0.18 C ATOM 325 C VAL A 23 6.106 0.943 -1.867 1.00 0.19 C ATOM 326 O VAL A 23 7.058 0.278 -2.276 1.00 0.23 O ATOM 327 CB VAL A 23 4.103 0.288 -3.251 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.738 -1.141 -3.601 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.883 1.166 -3.397 1.00 0.21 C ATOM 0 H VAL A 23 3.128 1.668 -1.323 1.00 0.13 H new ATOM 0 HA VAL A 23 4.717 -0.663 -1.453 1.00 0.18 H new ATOM 0 HB VAL A 23 4.870 0.649 -3.936 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.322 -1.174 -4.608 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.630 -1.766 -3.556 1.00 0.30 H new ATOM 0 HG13 VAL A 23 2.999 -1.512 -2.891 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.497 1.086 -4.413 1.00 0.21 H new ATOM 0 HG22 VAL A 23 2.117 0.845 -2.691 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.154 2.202 -3.192 1.00 0.21 H new ATOM 339 N ARG A 24 6.230 2.192 -1.419 1.00 0.18 N ATOM 340 CA ARG A 24 7.528 2.832 -1.277 1.00 0.21 C ATOM 341 C ARG A 24 8.239 2.322 -0.037 1.00 0.18 C ATOM 342 O ARG A 24 9.448 2.094 -0.066 1.00 0.22 O ATOM 343 CB ARG A 24 7.399 4.349 -1.168 1.00 0.26 C ATOM 344 CG ARG A 24 6.779 5.009 -2.389 1.00 0.33 C ATOM 345 CD ARG A 24 7.578 4.712 -3.645 1.00 0.85 C ATOM 346 NE ARG A 24 8.961 5.170 -3.537 1.00 1.65 N ATOM 347 CZ ARG A 24 10.010 4.485 -3.992 1.00 2.54 C ATOM 348 NH1 ARG A 24 9.841 3.281 -4.533 1.00 2.86 N ATOM 349 NH2 ARG A 24 11.230 4.994 -3.880 1.00 3.52 N ATOM 0 H ARG A 24 5.441 2.779 -1.148 1.00 0.18 H new ATOM 0 HA ARG A 24 8.102 2.586 -2.170 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.796 4.590 -0.293 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.388 4.776 -1.001 1.00 0.26 H new ATOM 0 HG2 ARG A 24 5.756 4.656 -2.515 1.00 0.33 H new ATOM 0 HG3 ARG A 24 6.728 6.087 -2.235 1.00 0.33 H new ATOM 0 HD2 ARG A 24 7.566 3.639 -3.837 1.00 0.85 H new ATOM 0 HD3 ARG A 24 7.102 5.194 -4.499 1.00 0.85 H new ATOM 0 HE ARG A 24 9.134 6.068 -3.086 1.00 1.65 H new ATOM 0 HH11 ARG A 24 8.906 2.879 -4.601 1.00 2.86 H new ATOM 0 HH12 ARG A 24 10.646 2.760 -4.880 1.00 2.86 H new ATOM 0 HH21 ARG A 24 11.364 5.908 -3.446 1.00 3.52 H new ATOM 0 HH22 ARG A 24 12.034 4.472 -4.227 1.00 3.52 H new ATOM 363 N ILE A 25 7.506 2.164 1.069 1.00 0.16 N ATOM 364 CA ILE A 25 8.132 1.679 2.297 1.00 0.21 C ATOM 365 C ILE A 25 8.732 0.282 2.097 1.00 0.25 C ATOM 366 O ILE A 25 9.656 -0.115 2.805 1.00 0.35 O ATOM 367 CB ILE A 25 7.186 1.664 3.527 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.166 0.526 3.440 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.480 3.003 3.677 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.365 0.327 4.709 1.00 0.32 C ATOM 0 H ILE A 25 6.507 2.359 1.138 1.00 0.16 H new ATOM 0 HA ILE A 25 8.922 2.398 2.515 1.00 0.21 H new ATOM 0 HB ILE A 25 7.799 1.491 4.411 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.481 0.727 2.616 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.688 -0.401 3.202 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.821 2.972 4.545 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.220 3.792 3.811 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.892 3.206 2.782 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.664 -0.496 4.571 1.00 0.32 H new ATOM 0 HD12 ILE A 25 6.040 0.094 5.533 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.814 1.239 4.938 1.00 0.32 H new ATOM 382 N HIS A 26 8.212 -0.445 1.108 1.00 0.25 N ATOM 383 CA HIS A 26 8.725 -1.772 0.768 1.00 0.34 C ATOM 384 C HIS A 26 10.046 -1.678 0.010 1.00 0.49 C ATOM 385 O HIS A 26 10.756 -2.672 -0.138 1.00 0.65 O ATOM 386 CB HIS A 26 7.707 -2.546 -0.079 1.00 0.34 C ATOM 387 CG HIS A 26 6.485 -2.963 0.679 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.523 -3.797 1.772 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.176 -2.629 0.503 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.270 -3.945 2.221 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.423 -3.254 1.493 1.00 0.40 N ATOM 0 H HIS A 26 7.433 -0.136 0.526 1.00 0.25 H new ATOM 0 HA HIS A 26 8.895 -2.304 1.704 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.406 -1.927 -0.924 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.189 -3.433 -0.490 1.00 0.34 H new ATOM 0 HD1 HIS A 26 7.358 -4.227 2.170 1.00 0.32 H new ATOM 0 HD2 HIS A 26 4.788 -1.987 -0.274 1.00 0.35 H new ATOM 0 HE1 HIS A 26 4.993 -4.552 3.070 1.00 0.36 H new ATOM 399 N THR A 27 10.370 -0.489 -0.471 1.00 0.63 N ATOM 400 CA THR A 27 11.572 -0.287 -1.262 1.00 0.86 C ATOM 401 C THR A 27 12.772 0.057 -0.375 1.00 1.02 C ATOM 402 O THR A 27 13.914 -0.265 -0.707 1.00 1.20 O ATOM 403 CB THR A 27 11.352 0.833 -2.297 1.00 1.16 C ATOM 404 OG1 THR A 27 10.148 0.573 -3.027 1.00 1.78 O ATOM 405 CG2 THR A 27 12.520 0.931 -3.268 1.00 1.94 C ATOM 0 H THR A 27 9.814 0.354 -0.326 1.00 0.63 H new ATOM 0 HA THR A 27 11.786 -1.221 -1.781 1.00 0.86 H new ATOM 0 HB THR A 27 11.274 1.780 -1.763 1.00 1.16 H new ATOM 0 HG1 THR A 27 10.284 0.796 -3.972 1.00 1.78 H new ATOM 0 HG21 THR A 27 12.332 1.731 -3.984 1.00 1.94 H new ATOM 0 HG22 THR A 27 13.435 1.146 -2.716 1.00 1.94 H new ATOM 0 HG23 THR A 27 12.631 -0.014 -3.800 1.00 1.94 H new ATOM 413 N ALA A 28 12.511 0.693 0.757 1.00 1.23 N ATOM 414 CA ALA A 28 13.582 1.131 1.640 1.00 1.60 C ATOM 415 C ALA A 28 13.807 0.142 2.776 1.00 2.16 C ATOM 416 O ALA A 28 13.141 -0.894 2.849 1.00 2.81 O ATOM 417 CB ALA A 28 13.282 2.515 2.194 1.00 2.17 C ATOM 0 H ALA A 28 11.571 0.917 1.085 1.00 1.23 H new ATOM 0 HA ALA A 28 14.499 1.178 1.052 1.00 1.60 H new ATOM 0 HB1 ALA A 28 14.093 2.827 2.852 1.00 2.17 H new ATOM 0 HB2 ALA A 28 13.189 3.224 1.371 1.00 2.17 H new ATOM 0 HB3 ALA A 28 12.349 2.487 2.756 1.00 2.17 H new ATOM 423 N GLN A 29 14.753 0.485 3.651 1.00 2.71 N ATOM 424 CA GLN A 29 15.131 -0.343 4.793 1.00 3.78 C ATOM 425 C GLN A 29 15.680 -1.690 4.329 1.00 4.53 C ATOM 426 O GLN A 29 14.909 -2.670 4.265 1.00 5.09 O ATOM 427 CB GLN A 29 13.953 -0.537 5.752 1.00 4.25 C ATOM 428 CG GLN A 29 14.340 -1.220 7.056 1.00 4.90 C ATOM 429 CD GLN A 29 13.165 -1.408 7.993 1.00 5.67 C ATOM 430 OE1 GLN A 29 12.025 -1.568 7.560 1.00 6.36 O ATOM 431 NE2 GLN A 29 13.436 -1.393 9.288 1.00 5.91 N ATOM 432 OXT GLN A 29 16.888 -1.764 4.031 1.00 4.97 O ATOM 0 H GLN A 29 15.283 1.354 3.585 1.00 2.71 H new ATOM 0 HA GLN A 29 15.920 0.178 5.335 1.00 3.78 H new ATOM 0 HB2 GLN A 29 13.513 0.435 5.976 1.00 4.25 H new ATOM 0 HB3 GLN A 29 13.184 -1.128 5.255 1.00 4.25 H new ATOM 0 HG2 GLN A 29 14.781 -2.192 6.835 1.00 4.90 H new ATOM 0 HG3 GLN A 29 15.107 -0.629 7.557 1.00 4.90 H new ATOM 0 HE21 GLN A 29 14.395 -1.257 9.607 1.00 5.91 H new ATOM 0 HE22 GLN A 29 12.686 -1.517 9.968 1.00 5.91 H new TER 441 GLN A 29 HETATM 442 ZN ZN A 101 2.610 -4.021 1.108 1.00 0.34 ZN