USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 249 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 Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 157:sc= 0.453 (180deg=0.209) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.269 X(o=-0.27,f=-0.042) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.291 K(o=-0.29,f=-2.2!) USER MOD Single : A 45 ASN : amide:sc=0.000663 X(o=0.00066,f=0) USER MOD Single : A 48 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 22 -19.328 -8.482 1.701 1.00 0.00 N ATOM 2 CA LEU A 22 -20.414 -7.488 1.497 1.00 0.00 C ATOM 3 C LEU A 22 -19.928 -6.071 1.798 1.00 0.00 C ATOM 4 O LEU A 22 -18.912 -5.882 2.467 1.00 0.00 O ATOM 5 CB LEU A 22 -21.582 -7.850 2.417 1.00 0.00 C ATOM 6 CG LEU A 22 -22.195 -9.231 2.173 1.00 0.00 C ATOM 7 CD1 LEU A 22 -22.514 -9.917 3.493 1.00 0.00 C ATOM 8 CD2 LEU A 22 -23.447 -9.115 1.316 1.00 0.00 C ATOM 0 HA LEU A 22 -20.732 -7.513 0.455 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -21.240 -7.799 3.451 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -22.362 -7.098 2.302 1.00 0.00 H new ATOM 0 HG LEU A 22 -21.466 -9.840 1.638 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -22.949 -10.897 3.298 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -21.598 -10.035 4.072 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -23.224 -9.311 4.056 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -23.869 -10.107 1.153 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -24.179 -8.488 1.825 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -23.190 -8.667 0.356 1.00 0.00 H new ATOM 22 N TYR A 23 -20.665 -5.079 1.303 1.00 0.00 N ATOM 23 CA TYR A 23 -20.307 -3.665 1.525 1.00 0.00 C ATOM 24 C TYR A 23 -18.866 -3.391 1.077 1.00 0.00 C ATOM 25 O TYR A 23 -18.145 -4.322 0.717 1.00 0.00 O ATOM 26 CB TYR A 23 -20.467 -3.311 3.011 1.00 0.00 C ATOM 27 CG TYR A 23 -21.728 -3.867 3.633 1.00 0.00 C ATOM 28 CD1 TYR A 23 -22.916 -3.149 3.592 1.00 0.00 C ATOM 29 CD2 TYR A 23 -21.731 -5.107 4.259 1.00 0.00 C ATOM 30 CE1 TYR A 23 -24.072 -3.650 4.158 1.00 0.00 C ATOM 31 CE2 TYR A 23 -22.883 -5.616 4.828 1.00 0.00 C ATOM 32 CZ TYR A 23 -24.051 -4.884 4.774 1.00 0.00 C ATOM 33 OH TYR A 23 -25.200 -5.387 5.339 1.00 0.00 O ATOM 0 H TYR A 23 -21.510 -5.218 0.748 1.00 0.00 H new ATOM 0 HA TYR A 23 -20.977 -3.044 0.931 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -19.604 -3.687 3.561 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -20.466 -2.226 3.120 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -22.936 -2.183 3.110 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -20.818 -5.683 4.302 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -24.988 -3.079 4.118 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -22.869 -6.581 5.312 1.00 0.00 H new ATOM 0 HH TYR A 23 -25.014 -6.266 5.730 1.00 0.00 H new ATOM 43 N PRO A 24 -18.402 -2.118 1.108 1.00 0.00 N ATOM 44 CA PRO A 24 -17.036 -1.779 0.724 1.00 0.00 C ATOM 45 C PRO A 24 -16.028 -2.480 1.597 1.00 0.00 C ATOM 46 O PRO A 24 -16.388 -3.270 2.469 1.00 0.00 O ATOM 47 CB PRO A 24 -16.965 -0.268 0.985 1.00 0.00 C ATOM 48 CG PRO A 24 -18.356 0.186 0.906 1.00 0.00 C ATOM 49 CD PRO A 24 -19.129 -0.911 1.540 1.00 0.00 C ATOM 0 HA PRO A 24 -16.812 -2.070 -0.302 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -16.533 -0.054 1.963 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.342 0.233 0.245 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -18.498 1.130 1.432 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -18.665 0.347 -0.127 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -19.147 -0.817 2.626 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -20.166 -0.922 1.204 1.00 0.00 H new ATOM 57 N ASP A 25 -14.768 -2.136 1.411 1.00 0.00 N ATOM 58 CA ASP A 25 -13.732 -2.679 2.235 1.00 0.00 C ATOM 59 C ASP A 25 -13.843 -2.019 3.593 1.00 0.00 C ATOM 60 O ASP A 25 -13.168 -2.391 4.553 1.00 0.00 O ATOM 61 CB ASP A 25 -12.385 -2.392 1.594 1.00 0.00 C ATOM 62 CG ASP A 25 -11.349 -3.456 1.899 1.00 0.00 C ATOM 63 OD1 ASP A 25 -11.507 -4.165 2.915 1.00 0.00 O ATOM 64 OD2 ASP A 25 -10.381 -3.582 1.120 1.00 0.00 O ATOM 0 H ASP A 25 -14.448 -1.483 0.695 1.00 0.00 H new ATOM 0 HA ASP A 25 -13.828 -3.759 2.344 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -12.511 -2.314 0.514 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -12.020 -1.426 1.943 1.00 0.00 H new ATOM 69 N LEU A 26 -14.699 -0.994 3.634 1.00 0.00 N ATOM 70 CA LEU A 26 -14.924 -0.211 4.820 1.00 0.00 C ATOM 71 C LEU A 26 -13.621 0.470 5.221 1.00 0.00 C ATOM 72 O LEU A 26 -13.526 1.118 6.263 1.00 0.00 O ATOM 73 CB LEU A 26 -15.489 -1.080 5.942 1.00 0.00 C ATOM 74 CG LEU A 26 -16.926 -0.746 6.348 1.00 0.00 C ATOM 75 CD1 LEU A 26 -17.479 -1.811 7.282 1.00 0.00 C ATOM 76 CD2 LEU A 26 -16.989 0.626 7.003 1.00 0.00 C ATOM 0 H LEU A 26 -15.252 -0.694 2.831 1.00 0.00 H new ATOM 0 HA LEU A 26 -15.667 0.561 4.619 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -15.447 -2.124 5.631 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.847 -0.982 6.817 1.00 0.00 H new ATOM 0 HG LEU A 26 -17.542 -0.726 5.449 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -18.502 -1.556 7.560 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -17.470 -2.777 6.778 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -16.862 -1.864 8.179 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -18.018 0.847 7.285 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -16.359 0.634 7.892 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -16.635 1.381 6.301 1.00 0.00 H new ATOM 88 N SER A 27 -12.624 0.321 4.347 1.00 0.00 N ATOM 89 CA SER A 27 -11.320 0.910 4.535 1.00 0.00 C ATOM 90 C SER A 27 -11.041 1.905 3.416 1.00 0.00 C ATOM 91 O SER A 27 -11.024 3.109 3.650 1.00 0.00 O ATOM 92 CB SER A 27 -10.242 -0.175 4.552 1.00 0.00 C ATOM 93 OG SER A 27 -10.331 -0.965 5.725 1.00 0.00 O ATOM 0 H SER A 27 -12.711 -0.218 3.486 1.00 0.00 H new ATOM 0 HA SER A 27 -11.302 1.431 5.492 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.348 -0.811 3.673 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.256 0.287 4.495 1.00 0.00 H new ATOM 0 HG SER A 27 -9.632 -1.652 5.711 1.00 0.00 H new ATOM 99 N GLU A 28 -10.840 1.374 2.200 1.00 0.00 N ATOM 100 CA GLU A 28 -10.558 2.163 0.977 1.00 0.00 C ATOM 101 C GLU A 28 -10.095 3.620 1.238 1.00 0.00 C ATOM 102 O GLU A 28 -10.325 4.514 0.425 1.00 0.00 O ATOM 103 CB GLU A 28 -11.802 2.186 0.101 1.00 0.00 C ATOM 104 CG GLU A 28 -13.040 2.603 0.872 1.00 0.00 C ATOM 105 CD GLU A 28 -13.819 3.705 0.181 1.00 0.00 C ATOM 106 OE1 GLU A 28 -14.144 3.543 -1.014 1.00 0.00 O ATOM 107 OE2 GLU A 28 -14.106 4.729 0.836 1.00 0.00 O ATOM 0 H GLU A 28 -10.868 0.369 2.030 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.722 1.665 0.485 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.646 2.873 -0.731 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -11.960 1.197 -0.328 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -13.687 1.737 1.007 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -12.747 2.940 1.866 1.00 0.00 H new ATOM 114 N ILE A 29 -9.449 3.815 2.368 1.00 0.00 N ATOM 115 CA ILE A 29 -8.908 5.091 2.840 1.00 0.00 C ATOM 116 C ILE A 29 -8.428 4.769 4.228 1.00 0.00 C ATOM 117 O ILE A 29 -8.822 5.342 5.243 1.00 0.00 O ATOM 118 CB ILE A 29 -9.936 6.246 2.869 1.00 0.00 C ATOM 119 CG1 ILE A 29 -11.323 5.733 3.260 1.00 0.00 C ATOM 120 CG2 ILE A 29 -9.985 6.950 1.521 1.00 0.00 C ATOM 121 CD1 ILE A 29 -12.366 6.826 3.358 1.00 0.00 C ATOM 0 H ILE A 29 -9.273 3.053 3.023 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.132 5.459 2.168 1.00 0.00 H new ATOM 0 HB ILE A 29 -9.617 6.966 3.623 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -11.649 4.996 2.526 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.255 5.220 4.219 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.714 7.760 1.560 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.001 7.358 1.287 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.275 6.238 0.749 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -13.325 6.390 3.639 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -12.062 7.552 4.112 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.463 7.324 2.393 1.00 0.00 H new ATOM 133 N LYS A 30 -7.626 3.736 4.187 1.00 0.00 N ATOM 134 CA LYS A 30 -7.044 3.071 5.316 1.00 0.00 C ATOM 135 C LYS A 30 -6.238 1.932 4.717 1.00 0.00 C ATOM 136 O LYS A 30 -5.088 1.701 5.065 1.00 0.00 O ATOM 137 CB LYS A 30 -8.149 2.548 6.231 1.00 0.00 C ATOM 138 CG LYS A 30 -7.799 2.600 7.709 1.00 0.00 C ATOM 139 CD LYS A 30 -7.631 4.031 8.192 1.00 0.00 C ATOM 140 CE LYS A 30 -7.315 4.085 9.678 1.00 0.00 C ATOM 141 NZ LYS A 30 -5.961 3.542 9.978 1.00 0.00 N ATOM 0 H LYS A 30 -7.346 3.312 3.303 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.420 3.726 5.923 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.054 3.131 6.061 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.377 1.518 5.957 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.582 2.110 8.287 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.878 2.045 7.885 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.831 4.514 7.631 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.544 4.593 7.993 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.378 5.116 10.025 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.064 3.517 10.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.623 3.932 10.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.010 2.505 10.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.304 3.809 9.218 1.00 0.00 H new ATOM 155 N LYS A 31 -6.881 1.303 3.726 1.00 0.00 N ATOM 156 CA LYS A 31 -6.322 0.253 2.914 1.00 0.00 C ATOM 157 C LYS A 31 -5.282 0.888 2.008 1.00 0.00 C ATOM 158 O LYS A 31 -4.115 0.510 2.002 1.00 0.00 O ATOM 159 CB LYS A 31 -7.440 -0.338 2.055 1.00 0.00 C ATOM 160 CG LYS A 31 -7.172 -1.749 1.577 1.00 0.00 C ATOM 161 CD LYS A 31 -7.394 -1.850 0.083 1.00 0.00 C ATOM 162 CE LYS A 31 -6.368 -1.031 -0.684 1.00 0.00 C ATOM 163 NZ LYS A 31 -6.783 -0.801 -2.095 1.00 0.00 N ATOM 0 H LYS A 31 -7.842 1.532 3.470 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.875 -0.530 3.526 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.367 -0.330 2.628 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.596 0.304 1.188 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.148 -2.034 1.819 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.828 -2.447 2.097 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -7.334 -2.894 -0.226 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -8.397 -1.502 -0.162 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.224 -0.072 -0.187 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.407 -1.545 -0.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.057 -0.239 -2.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.895 -1.716 -2.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.687 -0.287 -2.112 1.00 0.00 H new ATOM 177 N GLU A 32 -5.740 1.909 1.284 1.00 0.00 N ATOM 178 CA GLU A 32 -4.886 2.692 0.395 1.00 0.00 C ATOM 179 C GLU A 32 -3.824 3.372 1.230 1.00 0.00 C ATOM 180 O GLU A 32 -2.718 3.655 0.772 1.00 0.00 O ATOM 181 CB GLU A 32 -5.697 3.752 -0.353 1.00 0.00 C ATOM 182 CG GLU A 32 -7.157 3.404 -0.477 1.00 0.00 C ATOM 183 CD GLU A 32 -7.719 3.678 -1.859 1.00 0.00 C ATOM 184 OE1 GLU A 32 -7.116 3.212 -2.848 1.00 0.00 O ATOM 185 OE2 GLU A 32 -8.762 4.359 -1.951 1.00 0.00 O ATOM 0 H GLU A 32 -6.713 2.215 1.298 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.434 2.028 -0.341 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.600 4.706 0.165 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.276 3.886 -1.350 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -7.295 2.349 -0.238 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -7.724 3.974 0.259 1.00 0.00 H new ATOM 192 N TYR A 33 -4.182 3.580 2.488 1.00 0.00 N ATOM 193 CA TYR A 33 -3.293 4.170 3.462 1.00 0.00 C ATOM 194 C TYR A 33 -2.414 3.069 3.988 1.00 0.00 C ATOM 195 O TYR A 33 -1.290 3.283 4.441 1.00 0.00 O ATOM 196 CB TYR A 33 -4.119 4.784 4.579 1.00 0.00 C ATOM 197 CG TYR A 33 -3.435 4.770 5.918 1.00 0.00 C ATOM 198 CD1 TYR A 33 -2.429 5.674 6.207 1.00 0.00 C ATOM 199 CD2 TYR A 33 -3.797 3.849 6.883 1.00 0.00 C ATOM 200 CE1 TYR A 33 -1.796 5.665 7.435 1.00 0.00 C ATOM 201 CE2 TYR A 33 -3.172 3.827 8.116 1.00 0.00 C ATOM 202 CZ TYR A 33 -2.172 4.739 8.388 1.00 0.00 C ATOM 203 OH TYR A 33 -1.546 4.724 9.613 1.00 0.00 O ATOM 0 H TYR A 33 -5.102 3.341 2.858 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.679 4.956 3.023 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.361 5.814 4.316 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.063 4.245 4.658 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.134 6.398 5.462 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.580 3.136 6.671 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.013 6.377 7.648 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.464 3.102 8.861 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.929 4.013 10.168 1.00 0.00 H new ATOM 213 N ASN A 34 -2.966 1.881 3.892 1.00 0.00 N ATOM 214 CA ASN A 34 -2.309 0.691 4.311 1.00 0.00 C ATOM 215 C ASN A 34 -1.434 0.160 3.204 1.00 0.00 C ATOM 216 O ASN A 34 -0.599 -0.719 3.414 1.00 0.00 O ATOM 217 CB ASN A 34 -3.347 -0.351 4.677 1.00 0.00 C ATOM 218 CG ASN A 34 -2.918 -1.234 5.833 1.00 0.00 C ATOM 219 OD1 ASN A 34 -2.950 -2.460 5.737 1.00 0.00 O ATOM 220 ND2 ASN A 34 -2.515 -0.611 6.934 1.00 0.00 N ATOM 0 H ASN A 34 -3.900 1.725 3.513 1.00 0.00 H new ATOM 0 HA ASN A 34 -1.686 0.914 5.177 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -4.280 0.149 4.936 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.550 -0.975 3.807 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.215 -1.152 7.745 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -2.505 0.408 6.969 1.00 0.00 H new ATOM 227 N VAL A 35 -1.656 0.684 2.016 1.00 0.00 N ATOM 228 CA VAL A 35 -0.915 0.249 0.864 1.00 0.00 C ATOM 229 C VAL A 35 0.106 1.279 0.419 1.00 0.00 C ATOM 230 O VAL A 35 1.154 0.934 -0.103 1.00 0.00 O ATOM 231 CB VAL A 35 -1.844 -0.081 -0.315 1.00 0.00 C ATOM 232 CG1 VAL A 35 -1.052 -0.651 -1.484 1.00 0.00 C ATOM 233 CG2 VAL A 35 -2.943 -1.042 0.116 1.00 0.00 C ATOM 0 H VAL A 35 -2.346 1.412 1.829 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.388 -0.655 1.169 1.00 0.00 H new ATOM 0 HB VAL A 35 -2.315 0.845 -0.646 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.730 -0.877 -2.307 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.313 0.079 -1.813 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.546 -1.564 -1.170 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.589 -1.262 -0.734 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.495 -1.967 0.480 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.533 -0.587 0.911 1.00 0.00 H new ATOM 243 N LYS A 36 -0.213 2.539 0.629 1.00 0.00 N ATOM 244 CA LYS A 36 0.659 3.628 0.259 1.00 0.00 C ATOM 245 C LYS A 36 1.988 3.506 0.969 1.00 0.00 C ATOM 246 O LYS A 36 3.024 3.955 0.482 1.00 0.00 O ATOM 247 CB LYS A 36 0.013 4.947 0.623 1.00 0.00 C ATOM 248 CG LYS A 36 -0.422 5.001 2.072 1.00 0.00 C ATOM 249 CD LYS A 36 0.709 5.456 2.980 1.00 0.00 C ATOM 250 CE LYS A 36 0.228 6.470 4.006 1.00 0.00 C ATOM 251 NZ LYS A 36 1.225 7.553 4.226 1.00 0.00 N ATOM 0 H LYS A 36 -1.088 2.835 1.063 1.00 0.00 H new ATOM 0 HA LYS A 36 0.828 3.587 -0.817 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.715 5.758 0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.852 5.113 -0.019 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.267 5.682 2.173 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.767 4.016 2.386 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.135 4.593 3.492 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.505 5.895 2.379 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.714 6.906 3.672 1.00 0.00 H new ATOM 0 HE3 LYS A 36 0.028 5.964 4.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.859 8.223 4.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.116 7.140 4.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.398 8.053 3.331 1.00 0.00 H new ATOM 265 N GLU A 37 1.927 2.882 2.129 1.00 0.00 N ATOM 266 CA GLU A 37 3.103 2.660 2.957 1.00 0.00 C ATOM 267 C GLU A 37 3.870 1.448 2.447 1.00 0.00 C ATOM 268 O GLU A 37 5.069 1.299 2.683 1.00 0.00 O ATOM 269 CB GLU A 37 2.699 2.452 4.418 1.00 0.00 C ATOM 270 CG GLU A 37 1.841 1.218 4.644 1.00 0.00 C ATOM 271 CD GLU A 37 2.242 0.449 5.888 1.00 0.00 C ATOM 272 OE1 GLU A 37 3.458 0.315 6.138 1.00 0.00 O ATOM 273 OE2 GLU A 37 1.338 -0.018 6.613 1.00 0.00 O ATOM 0 H GLU A 37 1.063 2.514 2.527 1.00 0.00 H new ATOM 0 HA GLU A 37 3.744 3.540 2.900 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.599 2.374 5.027 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.155 3.331 4.764 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.796 1.517 4.727 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.917 0.563 3.776 1.00 0.00 H new ATOM 280 N LYS A 38 3.150 0.595 1.733 1.00 0.00 N ATOM 281 CA LYS A 38 3.691 -0.604 1.152 1.00 0.00 C ATOM 282 C LYS A 38 3.992 -0.376 -0.294 1.00 0.00 C ATOM 283 O LYS A 38 4.937 -0.922 -0.837 1.00 0.00 O ATOM 284 CB LYS A 38 2.689 -1.729 1.292 1.00 0.00 C ATOM 285 CG LYS A 38 3.119 -3.017 0.621 1.00 0.00 C ATOM 286 CD LYS A 38 1.984 -4.029 0.585 1.00 0.00 C ATOM 287 CE LYS A 38 2.333 -5.293 1.356 1.00 0.00 C ATOM 288 NZ LYS A 38 1.585 -5.384 2.640 1.00 0.00 N ATOM 0 H LYS A 38 2.157 0.728 1.543 1.00 0.00 H new ATOM 0 HA LYS A 38 4.612 -0.871 1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.518 -1.921 2.351 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.737 -1.410 0.868 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.453 -2.806 -0.395 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.970 -3.441 1.155 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.084 -3.582 1.007 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.757 -4.285 -0.450 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.109 -6.166 0.743 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.404 -5.311 1.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.851 -6.259 3.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.818 -4.564 3.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.563 -5.392 2.447 1.00 0.00 H new ATOM 302 N ASP A 39 3.200 0.473 -0.894 1.00 0.00 N ATOM 303 CA ASP A 39 3.397 0.820 -2.286 1.00 0.00 C ATOM 304 C ASP A 39 4.535 1.814 -2.385 1.00 0.00 C ATOM 305 O ASP A 39 4.780 2.410 -3.434 1.00 0.00 O ATOM 306 CB ASP A 39 2.124 1.401 -2.878 1.00 0.00 C ATOM 307 CG ASP A 39 1.917 0.998 -4.325 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.065 -0.203 -4.633 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.607 1.884 -5.149 1.00 0.00 O ATOM 0 H ASP A 39 2.412 0.939 -0.445 1.00 0.00 H new ATOM 0 HA ASP A 39 3.646 -0.076 -2.854 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.269 1.071 -2.287 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.159 2.488 -2.809 1.00 0.00 H new ATOM 314 N GLN A 40 5.214 1.995 -1.259 1.00 0.00 N ATOM 315 CA GLN A 40 6.312 2.918 -1.168 1.00 0.00 C ATOM 316 C GLN A 40 7.593 2.248 -0.661 1.00 0.00 C ATOM 317 O GLN A 40 8.688 2.777 -0.850 1.00 0.00 O ATOM 318 CB GLN A 40 5.909 4.077 -0.264 1.00 0.00 C ATOM 319 CG GLN A 40 5.880 3.730 1.215 1.00 0.00 C ATOM 320 CD GLN A 40 6.627 4.737 2.067 1.00 0.00 C ATOM 321 OE1 GLN A 40 6.966 5.827 1.607 1.00 0.00 O ATOM 322 NE2 GLN A 40 6.889 4.375 3.318 1.00 0.00 N ATOM 0 H GLN A 40 5.010 1.501 -0.390 1.00 0.00 H new ATOM 0 HA GLN A 40 6.535 3.289 -2.168 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.603 4.903 -0.419 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.922 4.430 -0.563 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.844 3.674 1.550 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.317 2.742 1.361 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.589 3.461 3.658 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.390 5.011 3.939 1.00 0.00 H new ATOM 331 N VAL A 41 7.457 1.090 -0.016 1.00 0.00 N ATOM 332 CA VAL A 41 8.618 0.379 0.508 1.00 0.00 C ATOM 333 C VAL A 41 9.119 -0.673 -0.465 1.00 0.00 C ATOM 334 O VAL A 41 10.314 -0.738 -0.748 1.00 0.00 O ATOM 335 CB VAL A 41 8.323 -0.268 1.868 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.536 -1.030 2.385 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.874 0.780 2.876 1.00 0.00 C ATOM 0 H VAL A 41 6.563 0.629 0.154 1.00 0.00 H new ATOM 0 HA VAL A 41 9.401 1.125 0.644 1.00 0.00 H new ATOM 0 HB VAL A 41 7.511 -0.982 1.733 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.300 -1.479 3.350 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.803 -1.814 1.676 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.375 -0.344 2.500 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.670 0.300 3.833 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.661 1.523 3.003 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.969 1.268 2.515 1.00 0.00 H new ATOM 347 N GLU A 42 8.208 -1.489 -0.982 1.00 0.00 N ATOM 348 CA GLU A 42 8.586 -2.533 -1.947 1.00 0.00 C ATOM 349 C GLU A 42 9.597 -1.968 -2.941 1.00 0.00 C ATOM 350 O GLU A 42 10.496 -2.668 -3.407 1.00 0.00 O ATOM 351 CB GLU A 42 7.378 -3.107 -2.717 1.00 0.00 C ATOM 352 CG GLU A 42 6.037 -2.450 -2.425 1.00 0.00 C ATOM 353 CD GLU A 42 5.000 -2.751 -3.489 1.00 0.00 C ATOM 354 OE1 GLU A 42 4.768 -3.945 -3.771 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.421 -1.792 -4.041 1.00 0.00 O ATOM 0 H GLU A 42 7.214 -1.455 -0.758 1.00 0.00 H new ATOM 0 HA GLU A 42 9.022 -3.352 -1.375 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.578 -3.023 -3.785 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.298 -4.170 -2.490 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.671 -2.793 -1.458 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.173 -1.371 -2.350 1.00 0.00 H new ATOM 362 N ASP A 43 9.443 -0.680 -3.234 1.00 0.00 N ATOM 363 CA ASP A 43 10.333 0.026 -4.142 1.00 0.00 C ATOM 364 C ASP A 43 11.752 -0.023 -3.635 1.00 0.00 C ATOM 365 O ASP A 43 12.684 -0.366 -4.359 1.00 0.00 O ATOM 366 CB ASP A 43 9.898 1.484 -4.258 1.00 0.00 C ATOM 367 CG ASP A 43 9.225 1.791 -5.582 1.00 0.00 C ATOM 368 OD1 ASP A 43 8.131 1.244 -5.833 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.793 2.579 -6.367 1.00 0.00 O ATOM 0 H ASP A 43 8.698 -0.100 -2.848 1.00 0.00 H new ATOM 0 HA ASP A 43 10.284 -0.457 -5.118 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.213 1.720 -3.444 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.769 2.129 -4.140 1.00 0.00 H new ATOM 374 N LEU A 44 11.907 0.341 -2.386 1.00 0.00 N ATOM 375 CA LEU A 44 13.206 0.367 -1.768 1.00 0.00 C ATOM 376 C LEU A 44 13.769 -1.028 -1.537 1.00 0.00 C ATOM 377 O LEU A 44 14.710 -1.220 -0.766 1.00 0.00 O ATOM 378 CB LEU A 44 13.174 1.189 -0.492 1.00 0.00 C ATOM 379 CG LEU A 44 13.303 2.684 -0.758 1.00 0.00 C ATOM 380 CD1 LEU A 44 12.071 3.430 -0.269 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.564 3.243 -0.114 1.00 0.00 C ATOM 0 H LEU A 44 11.142 0.625 -1.775 1.00 0.00 H new ATOM 0 HA LEU A 44 13.891 0.853 -2.463 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.241 0.997 0.037 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.984 0.869 0.163 1.00 0.00 H new ATOM 0 HG LEU A 44 13.381 2.829 -1.836 1.00 0.00 H new ATOM 0 HD11 LEU A 44 12.187 4.495 -0.470 1.00 0.00 H new ATOM 0 HD12 LEU A 44 11.189 3.056 -0.789 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.953 3.274 0.803 1.00 0.00 H new ATOM 0 HD21 LEU A 44 14.634 4.311 -0.318 1.00 0.00 H new ATOM 0 HD22 LEU A 44 14.525 3.081 0.963 1.00 0.00 H new ATOM 0 HD23 LEU A 44 15.438 2.737 -0.526 1.00 0.00 H new ATOM 393 N ASN A 45 13.210 -1.980 -2.256 1.00 0.00 N ATOM 394 CA ASN A 45 13.652 -3.361 -2.211 1.00 0.00 C ATOM 395 C ASN A 45 13.698 -3.907 -3.635 1.00 0.00 C ATOM 396 O ASN A 45 14.560 -4.714 -3.983 1.00 0.00 O ATOM 397 CB ASN A 45 12.719 -4.201 -1.335 1.00 0.00 C ATOM 398 CG ASN A 45 13.440 -4.823 -0.155 1.00 0.00 C ATOM 399 OD1 ASN A 45 13.523 -6.046 -0.038 1.00 0.00 O ATOM 400 ND2 ASN A 45 13.965 -3.982 0.728 1.00 0.00 N ATOM 0 H ASN A 45 12.430 -1.817 -2.893 1.00 0.00 H new ATOM 0 HA ASN A 45 14.647 -3.412 -1.770 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.905 -3.574 -0.971 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.269 -4.989 -1.939 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.461 -4.342 1.543 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.872 -2.975 0.591 1.00 0.00 H new ATOM 407 N LEU A 46 12.775 -3.416 -4.458 1.00 0.00 N ATOM 408 CA LEU A 46 12.693 -3.789 -5.860 1.00 0.00 C ATOM 409 C LEU A 46 12.685 -2.521 -6.698 1.00 0.00 C ATOM 410 O LEU A 46 11.883 -2.360 -7.617 1.00 0.00 O ATOM 411 CB LEU A 46 11.435 -4.610 -6.126 1.00 0.00 C ATOM 412 CG LEU A 46 11.508 -5.539 -7.340 1.00 0.00 C ATOM 413 CD1 LEU A 46 11.738 -6.977 -6.901 1.00 0.00 C ATOM 414 CD2 LEU A 46 10.238 -5.432 -8.172 1.00 0.00 C ATOM 0 H LEU A 46 12.063 -2.747 -4.167 1.00 0.00 H new ATOM 0 HA LEU A 46 13.553 -4.404 -6.126 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.218 -5.210 -5.242 1.00 0.00 H new ATOM 0 HB3 LEU A 46 10.596 -3.927 -6.261 1.00 0.00 H new ATOM 0 HG LEU A 46 12.351 -5.230 -7.958 1.00 0.00 H new ATOM 0 HD11 LEU A 46 11.787 -7.622 -7.778 1.00 0.00 H new ATOM 0 HD12 LEU A 46 12.676 -7.043 -6.349 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.916 -7.298 -6.260 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.308 -6.100 -9.031 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.379 -5.714 -7.563 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.116 -4.406 -8.519 1.00 0.00 H new ATOM 426 N ASP A 47 13.593 -1.627 -6.342 1.00 0.00 N ATOM 427 CA ASP A 47 13.745 -0.342 -7.005 1.00 0.00 C ATOM 428 C ASP A 47 14.832 0.500 -6.340 1.00 0.00 C ATOM 429 O ASP A 47 15.424 1.372 -6.968 1.00 0.00 O ATOM 430 CB ASP A 47 12.435 0.436 -6.989 1.00 0.00 C ATOM 431 CG ASP A 47 11.624 0.251 -8.258 1.00 0.00 C ATOM 432 OD1 ASP A 47 12.111 -0.436 -9.181 1.00 0.00 O ATOM 433 OD2 ASP A 47 10.501 0.793 -8.329 1.00 0.00 O ATOM 0 H ASP A 47 14.252 -1.774 -5.577 1.00 0.00 H new ATOM 0 HA ASP A 47 14.034 -0.546 -8.036 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.839 0.118 -6.133 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.649 1.496 -6.852 1.00 0.00 H new ATOM 438 N SER A 48 15.091 0.254 -5.067 1.00 0.00 N ATOM 439 CA SER A 48 16.121 1.007 -4.368 1.00 0.00 C ATOM 440 C SER A 48 17.483 0.393 -4.647 1.00 0.00 C ATOM 441 O SER A 48 18.502 1.081 -4.637 1.00 0.00 O ATOM 442 CB SER A 48 15.892 1.027 -2.860 1.00 0.00 C ATOM 443 OG SER A 48 17.082 1.362 -2.166 1.00 0.00 O ATOM 0 H SER A 48 14.612 -0.449 -4.503 1.00 0.00 H new ATOM 0 HA SER A 48 16.078 2.033 -4.734 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.111 1.748 -2.617 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.538 0.050 -2.530 1.00 0.00 H new ATOM 0 HG SER A 48 16.953 1.215 -1.206 1.00 0.00 H new ATOM 449 N LEU A 49 17.493 -0.917 -4.887 1.00 0.00 N ATOM 450 CA LEU A 49 18.737 -1.623 -5.162 1.00 0.00 C ATOM 451 C LEU A 49 18.877 -1.935 -6.644 1.00 0.00 C ATOM 452 O LEU A 49 19.708 -2.744 -7.055 1.00 0.00 O ATOM 453 CB LEU A 49 18.821 -2.905 -4.332 1.00 0.00 C ATOM 454 CG LEU A 49 17.967 -4.066 -4.850 1.00 0.00 C ATOM 455 CD1 LEU A 49 18.818 -5.042 -5.647 1.00 0.00 C ATOM 456 CD2 LEU A 49 17.277 -4.777 -3.696 1.00 0.00 C ATOM 0 H LEU A 49 16.659 -1.505 -4.896 1.00 0.00 H new ATOM 0 HA LEU A 49 19.563 -0.971 -4.878 1.00 0.00 H new ATOM 0 HB2 LEU A 49 19.861 -3.228 -4.293 1.00 0.00 H new ATOM 0 HB3 LEU A 49 18.519 -2.679 -3.309 1.00 0.00 H new ATOM 0 HG LEU A 49 17.201 -3.661 -5.511 1.00 0.00 H new ATOM 0 HD11 LEU A 49 18.193 -5.860 -6.007 1.00 0.00 H new ATOM 0 HD12 LEU A 49 19.264 -4.526 -6.497 1.00 0.00 H new ATOM 0 HD13 LEU A 49 19.607 -5.441 -5.010 1.00 0.00 H new ATOM 0 HD21 LEU A 49 16.675 -5.599 -4.083 1.00 0.00 H new ATOM 0 HD22 LEU A 49 18.027 -5.169 -3.009 1.00 0.00 H new ATOM 0 HD23 LEU A 49 16.634 -4.073 -3.168 1.00 0.00 H new ATOM 468 N TRP A 50 18.071 -1.254 -7.432 1.00 0.00 N ATOM 469 CA TRP A 50 18.084 -1.395 -8.880 1.00 0.00 C ATOM 470 C TRP A 50 18.487 -0.055 -9.498 1.00 0.00 C ATOM 471 O TRP A 50 18.653 0.081 -10.710 1.00 0.00 O ATOM 472 CB TRP A 50 16.692 -1.840 -9.362 1.00 0.00 C ATOM 473 CG TRP A 50 15.798 -0.705 -9.720 1.00 0.00 C ATOM 474 CD1 TRP A 50 15.857 0.523 -9.180 1.00 0.00 C ATOM 475 CD2 TRP A 50 14.724 -0.689 -10.663 1.00 0.00 C ATOM 476 NE1 TRP A 50 14.895 1.336 -9.728 1.00 0.00 N ATOM 477 CE2 TRP A 50 14.182 0.610 -10.647 1.00 0.00 C ATOM 478 CE3 TRP A 50 14.173 -1.639 -11.521 1.00 0.00 C ATOM 479 CZ2 TRP A 50 13.113 0.980 -11.458 1.00 0.00 C ATOM 480 CZ3 TRP A 50 13.110 -1.273 -12.327 1.00 0.00 C ATOM 481 CH2 TRP A 50 12.591 0.028 -12.291 1.00 0.00 C ATOM 0 H TRP A 50 17.384 -0.583 -7.088 1.00 0.00 H new ATOM 0 HA TRP A 50 18.804 -2.153 -9.188 1.00 0.00 H new ATOM 0 HB2 TRP A 50 16.807 -2.490 -10.230 1.00 0.00 H new ATOM 0 HB3 TRP A 50 16.218 -2.433 -8.580 1.00 0.00 H new ATOM 0 HD1 TRP A 50 16.562 0.829 -8.421 1.00 0.00 H new ATOM 0 HE1 TRP A 50 14.737 2.316 -9.491 1.00 0.00 H new ATOM 0 HE3 TRP A 50 14.569 -2.643 -11.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 12.710 1.982 -11.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 12.673 -2.001 -12.994 1.00 0.00 H new ATOM 0 HH2 TRP A 50 11.762 0.285 -12.934 1.00 0.00 H new ATOM 492 N GLU A 51 18.594 0.932 -8.614 1.00 0.00 N ATOM 493 CA GLU A 51 18.922 2.298 -8.956 1.00 0.00 C ATOM 494 C GLU A 51 20.419 2.469 -9.203 1.00 0.00 C ATOM 495 O GLU A 51 20.835 3.593 -9.553 1.00 0.00 O ATOM 496 CB GLU A 51 18.459 3.170 -7.789 1.00 0.00 C ATOM 497 CG GLU A 51 19.213 2.883 -6.505 1.00 0.00 C ATOM 498 CD GLU A 51 20.498 3.678 -6.390 1.00 0.00 C ATOM 499 OE1 GLU A 51 20.440 4.837 -5.926 1.00 0.00 O ATOM 500 OE2 GLU A 51 21.563 3.143 -6.763 1.00 0.00 O ATOM 501 OXT GLU A 51 21.161 1.477 -9.043 1.00 0.00 O ATOM 0 H GLU A 51 18.450 0.792 -7.614 1.00 0.00 H new ATOM 0 HA GLU A 51 18.424 2.588 -9.882 1.00 0.00 H new ATOM 0 HB2 GLU A 51 18.587 4.220 -8.053 1.00 0.00 H new ATOM 0 HB3 GLU A 51 17.394 3.011 -7.623 1.00 0.00 H new ATOM 0 HG2 GLU A 51 18.572 3.111 -5.654 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.443 1.819 -6.454 1.00 0.00 H new TER 508 GLU A 51