USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) 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= 0.925 K(o=0.93,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 156:sc= 0.155 (180deg=0.0169) USER MOD Single : A 38 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00717) USER MOD Single : A 40 GLN : amide:sc= -0.28 X(o=-0.28,f=-0.07) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot -60:sc= -4.19! USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 22 -24.369 -5.427 0.106 1.00 0.00 N ATOM 2 CA LEU A 22 -23.417 -5.400 1.247 1.00 0.00 C ATOM 3 C LEU A 22 -22.813 -4.010 1.425 1.00 0.00 C ATOM 4 O LEU A 22 -23.323 -3.029 0.883 1.00 0.00 O ATOM 5 CB LEU A 22 -22.312 -6.427 0.986 1.00 0.00 C ATOM 6 CG LEU A 22 -22.783 -7.748 0.374 1.00 0.00 C ATOM 7 CD1 LEU A 22 -22.904 -7.624 -1.137 1.00 0.00 C ATOM 8 CD2 LEU A 22 -21.831 -8.876 0.744 1.00 0.00 C ATOM 0 HA LEU A 22 -23.950 -5.648 2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -21.572 -5.980 0.322 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -21.807 -6.641 1.928 1.00 0.00 H new ATOM 0 HG LEU A 22 -23.768 -7.983 0.778 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -23.240 -8.573 -1.554 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -23.626 -6.844 -1.381 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -21.933 -7.365 -1.560 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -22.181 -9.808 0.300 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -20.833 -8.648 0.369 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -21.795 -8.981 1.828 1.00 0.00 H new ATOM 22 N TYR A 23 -21.721 -3.930 2.181 1.00 0.00 N ATOM 23 CA TYR A 23 -21.050 -2.649 2.418 1.00 0.00 C ATOM 24 C TYR A 23 -19.574 -2.724 2.044 1.00 0.00 C ATOM 25 O TYR A 23 -19.026 -3.810 1.852 1.00 0.00 O ATOM 26 CB TYR A 23 -21.182 -2.223 3.883 1.00 0.00 C ATOM 27 CG TYR A 23 -22.562 -2.444 4.459 1.00 0.00 C ATOM 28 CD1 TYR A 23 -23.641 -1.673 4.042 1.00 0.00 C ATOM 29 CD2 TYR A 23 -22.787 -3.423 5.419 1.00 0.00 C ATOM 30 CE1 TYR A 23 -24.904 -1.872 4.566 1.00 0.00 C ATOM 31 CE2 TYR A 23 -24.048 -3.628 5.947 1.00 0.00 C ATOM 32 CZ TYR A 23 -25.102 -2.850 5.518 1.00 0.00 C ATOM 33 OH TYR A 23 -26.359 -3.051 6.042 1.00 0.00 O ATOM 0 H TYR A 23 -21.282 -4.729 2.638 1.00 0.00 H new ATOM 0 HA TYR A 23 -21.538 -1.907 1.786 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -20.456 -2.776 4.480 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -20.927 -1.167 3.969 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -23.490 -0.906 3.297 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -21.963 -4.034 5.758 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -25.732 -1.265 4.232 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -24.207 -4.394 6.692 1.00 0.00 H new ATOM 0 HH TYR A 23 -26.327 -3.777 6.699 1.00 0.00 H new ATOM 43 N PRO A 24 -18.906 -1.562 1.943 1.00 0.00 N ATOM 44 CA PRO A 24 -17.495 -1.478 1.602 1.00 0.00 C ATOM 45 C PRO A 24 -16.614 -2.080 2.669 1.00 0.00 C ATOM 46 O PRO A 24 -17.078 -2.439 3.750 1.00 0.00 O ATOM 47 CB PRO A 24 -17.242 0.036 1.537 1.00 0.00 C ATOM 48 CG PRO A 24 -18.571 0.627 1.333 1.00 0.00 C ATOM 49 CD PRO A 24 -19.462 -0.225 2.157 1.00 0.00 C ATOM 0 HA PRO A 24 -17.268 -2.018 0.683 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -16.783 0.401 2.456 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.566 0.290 0.721 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -18.601 1.668 1.656 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -18.860 0.611 0.282 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -19.439 0.061 3.209 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -20.500 -0.160 1.832 1.00 0.00 H new ATOM 57 N ASP A 25 -15.327 -2.120 2.384 1.00 0.00 N ATOM 58 CA ASP A 25 -14.366 -2.597 3.340 1.00 0.00 C ATOM 59 C ASP A 25 -14.350 -1.628 4.501 1.00 0.00 C ATOM 60 O ASP A 25 -13.888 -1.936 5.599 1.00 0.00 O ATOM 61 CB ASP A 25 -12.996 -2.655 2.685 1.00 0.00 C ATOM 62 CG ASP A 25 -12.115 -3.749 3.257 1.00 0.00 C ATOM 63 OD1 ASP A 25 -12.317 -4.926 2.891 1.00 0.00 O ATOM 64 OD2 ASP A 25 -11.223 -3.428 4.070 1.00 0.00 O ATOM 0 H ASP A 25 -14.929 -1.825 1.493 1.00 0.00 H new ATOM 0 HA ASP A 25 -14.626 -3.596 3.691 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -13.117 -2.816 1.614 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -12.499 -1.693 2.808 1.00 0.00 H new ATOM 69 N LEU A 26 -14.851 -0.430 4.213 1.00 0.00 N ATOM 70 CA LEU A 26 -14.905 0.644 5.170 1.00 0.00 C ATOM 71 C LEU A 26 -13.494 1.120 5.491 1.00 0.00 C ATOM 72 O LEU A 26 -13.299 2.062 6.259 1.00 0.00 O ATOM 73 CB LEU A 26 -15.656 0.214 6.432 1.00 0.00 C ATOM 74 CG LEU A 26 -16.991 0.927 6.660 1.00 0.00 C ATOM 75 CD1 LEU A 26 -17.677 0.390 7.906 1.00 0.00 C ATOM 76 CD2 LEU A 26 -16.779 2.430 6.770 1.00 0.00 C ATOM 0 H LEU A 26 -15.231 -0.187 3.298 1.00 0.00 H new ATOM 0 HA LEU A 26 -15.457 1.478 4.737 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -15.838 -0.860 6.381 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.015 0.388 7.296 1.00 0.00 H new ATOM 0 HG LEU A 26 -17.637 0.733 5.804 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -18.624 0.909 8.052 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -17.862 -0.678 7.788 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -17.037 0.553 8.773 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -17.738 2.922 6.932 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -16.116 2.643 7.608 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -16.331 2.803 5.849 1.00 0.00 H new ATOM 88 N SER A 27 -12.514 0.465 4.872 1.00 0.00 N ATOM 89 CA SER A 27 -11.122 0.812 5.056 1.00 0.00 C ATOM 90 C SER A 27 -10.347 0.740 3.741 1.00 0.00 C ATOM 91 O SER A 27 -9.125 0.891 3.738 1.00 0.00 O ATOM 92 CB SER A 27 -10.469 -0.094 6.086 1.00 0.00 C ATOM 93 OG SER A 27 -11.215 -0.122 7.291 1.00 0.00 O ATOM 0 H SER A 27 -12.669 -0.316 4.234 1.00 0.00 H new ATOM 0 HA SER A 27 -11.092 1.840 5.417 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.384 -1.104 5.684 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.456 0.254 6.290 1.00 0.00 H new ATOM 0 HG SER A 27 -10.773 -0.714 7.936 1.00 0.00 H new ATOM 99 N GLU A 28 -11.044 0.528 2.618 1.00 0.00 N ATOM 100 CA GLU A 28 -10.378 0.466 1.322 1.00 0.00 C ATOM 101 C GLU A 28 -9.964 1.877 0.882 1.00 0.00 C ATOM 102 O GLU A 28 -10.105 2.261 -0.280 1.00 0.00 O ATOM 103 CB GLU A 28 -11.295 -0.166 0.269 1.00 0.00 C ATOM 104 CG GLU A 28 -11.187 -1.681 0.178 1.00 0.00 C ATOM 105 CD GLU A 28 -12.303 -2.294 -0.645 1.00 0.00 C ATOM 106 OE1 GLU A 28 -12.900 -1.569 -1.469 1.00 0.00 O ATOM 107 OE2 GLU A 28 -12.580 -3.499 -0.467 1.00 0.00 O ATOM 0 H GLU A 28 -12.055 0.399 2.585 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.488 -0.156 1.418 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -12.327 0.101 0.495 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -11.061 0.263 -0.705 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.226 -1.948 -0.263 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -11.206 -2.104 1.182 1.00 0.00 H new ATOM 114 N ILE A 29 -9.441 2.617 1.845 1.00 0.00 N ATOM 115 CA ILE A 29 -8.956 3.980 1.694 1.00 0.00 C ATOM 116 C ILE A 29 -8.376 4.301 3.043 1.00 0.00 C ATOM 117 O ILE A 29 -8.700 5.280 3.716 1.00 0.00 O ATOM 118 CB ILE A 29 -10.060 4.986 1.309 1.00 0.00 C ATOM 119 CG1 ILE A 29 -9.491 6.406 1.240 1.00 0.00 C ATOM 120 CG2 ILE A 29 -11.211 4.916 2.302 1.00 0.00 C ATOM 121 CD1 ILE A 29 -9.682 7.067 -0.108 1.00 0.00 C ATOM 0 H ILE A 29 -9.338 2.268 2.798 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.237 4.057 0.879 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.441 4.722 0.322 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -9.967 7.017 2.007 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.427 6.374 1.473 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.982 5.632 2.017 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.631 3.910 2.301 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.845 5.156 3.300 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.255 8.070 -0.085 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.182 6.477 -0.876 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.746 7.131 -0.335 1.00 0.00 H new ATOM 133 N LYS A 30 -7.566 3.343 3.414 1.00 0.00 N ATOM 134 CA LYS A 30 -6.894 3.252 4.677 1.00 0.00 C ATOM 135 C LYS A 30 -5.966 2.061 4.559 1.00 0.00 C ATOM 136 O LYS A 30 -4.790 2.119 4.898 1.00 0.00 O ATOM 137 CB LYS A 30 -7.926 3.030 5.776 1.00 0.00 C ATOM 138 CG LYS A 30 -7.532 3.611 7.123 1.00 0.00 C ATOM 139 CD LYS A 30 -8.733 4.187 7.854 1.00 0.00 C ATOM 140 CE LYS A 30 -9.138 5.537 7.284 1.00 0.00 C ATOM 141 NZ LYS A 30 -10.590 5.807 7.470 1.00 0.00 N ATOM 0 H LYS A 30 -7.347 2.558 2.801 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.339 4.157 4.925 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.873 3.471 5.465 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.095 1.959 5.890 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.071 2.835 7.734 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.784 4.391 6.979 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.571 3.494 7.781 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.499 4.294 8.913 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.558 6.323 7.767 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.896 5.569 6.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.825 6.737 7.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.145 5.071 6.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.817 5.802 8.485 1.00 0.00 H new ATOM 155 N LYS A 31 -6.540 1.005 3.978 1.00 0.00 N ATOM 156 CA LYS A 31 -5.858 -0.223 3.668 1.00 0.00 C ATOM 157 C LYS A 31 -4.973 0.046 2.465 1.00 0.00 C ATOM 158 O LYS A 31 -3.766 -0.174 2.495 1.00 0.00 O ATOM 159 CB LYS A 31 -6.897 -1.283 3.314 1.00 0.00 C ATOM 160 CG LYS A 31 -6.398 -2.705 3.455 1.00 0.00 C ATOM 161 CD LYS A 31 -6.694 -3.491 2.197 1.00 0.00 C ATOM 162 CE LYS A 31 -5.896 -2.963 1.015 1.00 0.00 C ATOM 163 NZ LYS A 31 -6.477 -3.397 -0.285 1.00 0.00 N ATOM 0 H LYS A 31 -7.523 0.995 3.708 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.262 -0.573 4.511 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.769 -1.150 3.954 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.227 -1.125 2.287 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.325 -2.704 3.648 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -6.875 -3.182 4.311 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.456 -4.543 2.358 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.759 -3.436 1.973 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.867 -1.874 1.054 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.866 -3.312 1.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.904 -3.017 -1.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.482 -4.436 -0.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.451 -3.042 -0.366 1.00 0.00 H new ATOM 177 N GLU A 32 -5.602 0.595 1.426 1.00 0.00 N ATOM 178 CA GLU A 32 -4.899 0.987 0.206 1.00 0.00 C ATOM 179 C GLU A 32 -3.900 2.065 0.564 1.00 0.00 C ATOM 180 O GLU A 32 -2.862 2.228 -0.077 1.00 0.00 O ATOM 181 CB GLU A 32 -5.867 1.532 -0.846 1.00 0.00 C ATOM 182 CG GLU A 32 -7.285 1.059 -0.664 1.00 0.00 C ATOM 183 CD GLU A 32 -7.944 0.640 -1.964 1.00 0.00 C ATOM 184 OE1 GLU A 32 -7.541 1.157 -3.027 1.00 0.00 O ATOM 185 OE2 GLU A 32 -8.862 -0.206 -1.918 1.00 0.00 O ATOM 0 H GLU A 32 -6.605 0.779 1.406 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.403 0.112 -0.214 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.849 2.621 -0.814 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.519 1.237 -1.836 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -7.295 0.218 0.029 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -7.872 1.856 -0.207 1.00 0.00 H new ATOM 192 N TYR A 33 -4.225 2.765 1.641 1.00 0.00 N ATOM 193 CA TYR A 33 -3.380 3.807 2.178 1.00 0.00 C ATOM 194 C TYR A 33 -2.340 3.140 3.034 1.00 0.00 C ATOM 195 O TYR A 33 -1.235 3.640 3.240 1.00 0.00 O ATOM 196 CB TYR A 33 -4.229 4.760 3.001 1.00 0.00 C ATOM 197 CG TYR A 33 -3.485 5.409 4.135 1.00 0.00 C ATOM 198 CD1 TYR A 33 -2.603 6.448 3.901 1.00 0.00 C ATOM 199 CD2 TYR A 33 -3.666 4.973 5.434 1.00 0.00 C ATOM 200 CE1 TYR A 33 -1.916 7.046 4.940 1.00 0.00 C ATOM 201 CE2 TYR A 33 -2.985 5.561 6.484 1.00 0.00 C ATOM 202 CZ TYR A 33 -2.111 6.599 6.231 1.00 0.00 C ATOM 203 OH TYR A 33 -1.430 7.190 7.271 1.00 0.00 O ATOM 0 H TYR A 33 -5.088 2.621 2.165 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.897 4.381 1.387 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.625 5.537 2.347 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.083 4.216 3.403 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.449 6.797 2.891 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.350 4.161 5.632 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.231 7.858 4.743 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.136 5.211 7.494 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.682 6.758 8.114 1.00 0.00 H new ATOM 213 N ASN A 34 -2.733 1.980 3.509 1.00 0.00 N ATOM 214 CA ASN A 34 -1.906 1.162 4.327 1.00 0.00 C ATOM 215 C ASN A 34 -1.018 0.298 3.469 1.00 0.00 C ATOM 216 O ASN A 34 -0.061 -0.311 3.947 1.00 0.00 O ATOM 217 CB ASN A 34 -2.781 0.282 5.197 1.00 0.00 C ATOM 218 CG ASN A 34 -2.192 0.039 6.572 1.00 0.00 C ATOM 219 OD1 ASN A 34 -2.850 0.259 7.590 1.00 0.00 O ATOM 220 ND2 ASN A 34 -0.945 -0.417 6.610 1.00 0.00 N ATOM 0 H ASN A 34 -3.655 1.583 3.327 1.00 0.00 H new ATOM 0 HA ASN A 34 -1.280 1.798 4.954 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.761 0.746 5.304 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -2.934 -0.675 4.699 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.496 -0.599 7.507 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.437 -0.585 5.742 1.00 0.00 H new ATOM 227 N VAL A 35 -1.363 0.230 2.198 1.00 0.00 N ATOM 228 CA VAL A 35 -0.621 -0.581 1.270 1.00 0.00 C ATOM 229 C VAL A 35 0.223 0.256 0.330 1.00 0.00 C ATOM 230 O VAL A 35 1.276 -0.175 -0.112 1.00 0.00 O ATOM 231 CB VAL A 35 -1.547 -1.487 0.445 1.00 0.00 C ATOM 232 CG1 VAL A 35 -0.737 -2.431 -0.432 1.00 0.00 C ATOM 233 CG2 VAL A 35 -2.490 -2.264 1.353 1.00 0.00 C ATOM 0 H VAL A 35 -2.154 0.729 1.790 1.00 0.00 H new ATOM 0 HA VAL A 35 0.041 -1.201 1.874 1.00 0.00 H new ATOM 0 HB VAL A 35 -2.150 -0.855 -0.207 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.413 -3.063 -1.007 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.115 -1.851 -1.113 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.102 -3.056 0.196 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.137 -2.899 0.748 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.909 -2.884 2.036 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.100 -1.566 1.926 1.00 0.00 H new ATOM 243 N LYS A 36 -0.247 1.449 0.033 1.00 0.00 N ATOM 244 CA LYS A 36 0.455 2.353 -0.846 1.00 0.00 C ATOM 245 C LYS A 36 1.824 2.667 -0.288 1.00 0.00 C ATOM 246 O LYS A 36 2.768 2.947 -1.021 1.00 0.00 O ATOM 247 CB LYS A 36 -0.333 3.636 -1.000 1.00 0.00 C ATOM 248 CG LYS A 36 -0.692 4.263 0.330 1.00 0.00 C ATOM 249 CD LYS A 36 0.420 5.164 0.846 1.00 0.00 C ATOM 250 CE LYS A 36 0.018 6.631 0.807 1.00 0.00 C ATOM 251 NZ LYS A 36 0.347 7.332 2.079 1.00 0.00 N ATOM 0 H LYS A 36 -1.127 1.817 0.395 1.00 0.00 H new ATOM 0 HA LYS A 36 0.567 1.876 -1.820 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.249 4.347 -1.587 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -1.246 3.432 -1.559 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.609 4.842 0.224 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.893 3.479 1.060 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.672 4.883 1.868 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.317 5.016 0.245 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.526 7.125 -0.021 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.052 6.709 0.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.448 8.351 1.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.416 7.177 2.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.239 6.958 2.461 1.00 0.00 H new ATOM 265 N GLU A 37 1.903 2.602 1.028 1.00 0.00 N ATOM 266 CA GLU A 37 3.139 2.860 1.751 1.00 0.00 C ATOM 267 C GLU A 37 4.039 1.635 1.679 1.00 0.00 C ATOM 268 O GLU A 37 5.259 1.724 1.805 1.00 0.00 O ATOM 269 CB GLU A 37 2.844 3.211 3.211 1.00 0.00 C ATOM 270 CG GLU A 37 2.132 2.104 3.971 1.00 0.00 C ATOM 271 CD GLU A 37 3.081 1.263 4.802 1.00 0.00 C ATOM 272 OE1 GLU A 37 4.081 1.818 5.304 1.00 0.00 O ATOM 273 OE2 GLU A 37 2.824 0.050 4.952 1.00 0.00 O ATOM 0 H GLU A 37 1.112 2.369 1.629 1.00 0.00 H new ATOM 0 HA GLU A 37 3.646 3.707 1.290 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.781 3.443 3.717 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.233 4.113 3.243 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.377 2.543 4.622 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.608 1.462 3.263 1.00 0.00 H new ATOM 280 N LYS A 38 3.404 0.494 1.456 1.00 0.00 N ATOM 281 CA LYS A 38 4.076 -0.774 1.337 1.00 0.00 C ATOM 282 C LYS A 38 4.263 -1.109 -0.106 1.00 0.00 C ATOM 283 O LYS A 38 5.240 -1.731 -0.493 1.00 0.00 O ATOM 284 CB LYS A 38 3.250 -1.848 2.010 1.00 0.00 C ATOM 285 CG LYS A 38 3.812 -3.245 1.846 1.00 0.00 C ATOM 286 CD LYS A 38 2.845 -4.292 2.369 1.00 0.00 C ATOM 287 CE LYS A 38 2.895 -5.562 1.537 1.00 0.00 C ATOM 288 NZ LYS A 38 4.228 -6.221 1.608 1.00 0.00 N ATOM 0 H LYS A 38 2.391 0.431 1.352 1.00 0.00 H new ATOM 0 HA LYS A 38 5.052 -0.715 1.820 1.00 0.00 H new ATOM 0 HB2 LYS A 38 3.172 -1.620 3.073 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.239 -1.823 1.604 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.022 -3.434 0.793 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.760 -3.323 2.379 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.086 -4.526 3.406 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.832 -3.890 2.360 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.129 -6.255 1.886 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.662 -5.325 0.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.210 -7.101 1.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.952 -5.583 1.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.455 -6.440 2.599 1.00 0.00 H new ATOM 302 N ASP A 39 3.335 -0.646 -0.900 1.00 0.00 N ATOM 303 CA ASP A 39 3.408 -0.852 -2.329 1.00 0.00 C ATOM 304 C ASP A 39 4.376 0.158 -2.916 1.00 0.00 C ATOM 305 O ASP A 39 4.480 0.318 -4.132 1.00 0.00 O ATOM 306 CB ASP A 39 2.034 -0.708 -2.960 1.00 0.00 C ATOM 307 CG ASP A 39 1.813 -1.677 -4.105 1.00 0.00 C ATOM 308 OD1 ASP A 39 1.796 -2.900 -3.852 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.657 -1.214 -5.254 1.00 0.00 O ATOM 0 H ASP A 39 2.518 -0.123 -0.585 1.00 0.00 H new ATOM 0 HA ASP A 39 3.763 -1.862 -2.537 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.270 -0.870 -2.199 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.910 0.312 -3.323 1.00 0.00 H new ATOM 314 N GLN A 40 5.073 0.851 -2.018 1.00 0.00 N ATOM 315 CA GLN A 40 6.023 1.863 -2.401 1.00 0.00 C ATOM 316 C GLN A 40 7.379 1.676 -1.715 1.00 0.00 C ATOM 317 O GLN A 40 8.409 2.081 -2.252 1.00 0.00 O ATOM 318 CB GLN A 40 5.438 3.240 -2.095 1.00 0.00 C ATOM 319 CG GLN A 40 5.531 3.659 -0.634 1.00 0.00 C ATOM 320 CD GLN A 40 5.911 5.117 -0.470 1.00 0.00 C ATOM 321 OE1 GLN A 40 6.955 5.557 -0.953 1.00 0.00 O ATOM 322 NE2 GLN A 40 5.062 5.877 0.213 1.00 0.00 N ATOM 0 H GLN A 40 4.987 0.719 -1.010 1.00 0.00 H new ATOM 0 HA GLN A 40 6.207 1.773 -3.472 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.952 3.982 -2.705 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.390 3.250 -2.396 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.573 3.480 -0.147 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.268 3.036 -0.127 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.208 5.471 0.596 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.264 6.867 0.354 1.00 0.00 H new ATOM 331 N VAL A 41 7.380 1.070 -0.528 1.00 0.00 N ATOM 332 CA VAL A 41 8.623 0.851 0.203 1.00 0.00 C ATOM 333 C VAL A 41 9.400 -0.313 -0.381 1.00 0.00 C ATOM 334 O VAL A 41 10.604 -0.212 -0.602 1.00 0.00 O ATOM 335 CB VAL A 41 8.374 0.623 1.702 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.621 0.090 2.398 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.900 1.908 2.364 1.00 0.00 C ATOM 0 H VAL A 41 6.543 0.726 -0.058 1.00 0.00 H new ATOM 0 HA VAL A 41 9.218 1.758 0.097 1.00 0.00 H new ATOM 0 HB VAL A 41 7.592 -0.130 1.800 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.411 -0.060 3.457 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.911 -0.859 1.948 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.434 0.808 2.288 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.728 1.729 3.425 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.660 2.680 2.245 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.972 2.237 1.897 1.00 0.00 H new ATOM 347 N GLU A 42 8.706 -1.412 -0.641 1.00 0.00 N ATOM 348 CA GLU A 42 9.347 -2.596 -1.231 1.00 0.00 C ATOM 349 C GLU A 42 10.290 -2.158 -2.350 1.00 0.00 C ATOM 350 O GLU A 42 11.340 -2.761 -2.573 1.00 0.00 O ATOM 351 CB GLU A 42 8.329 -3.615 -1.789 1.00 0.00 C ATOM 352 CG GLU A 42 6.860 -3.223 -1.672 1.00 0.00 C ATOM 353 CD GLU A 42 5.969 -4.050 -2.579 1.00 0.00 C ATOM 354 OE1 GLU A 42 5.650 -5.200 -2.210 1.00 0.00 O ATOM 355 OE2 GLU A 42 5.590 -3.547 -3.658 1.00 0.00 O ATOM 0 H GLU A 42 7.708 -1.516 -0.458 1.00 0.00 H new ATOM 0 HA GLU A 42 9.898 -3.094 -0.433 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.556 -3.787 -2.841 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.474 -4.564 -1.272 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.535 -3.344 -0.639 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.747 -2.168 -1.920 1.00 0.00 H new ATOM 362 N ASP A 43 9.905 -1.081 -3.029 1.00 0.00 N ATOM 363 CA ASP A 43 10.700 -0.514 -4.110 1.00 0.00 C ATOM 364 C ASP A 43 12.063 -0.115 -3.604 1.00 0.00 C ATOM 365 O ASP A 43 13.081 -0.338 -4.254 1.00 0.00 O ATOM 366 CB ASP A 43 10.001 0.718 -4.673 1.00 0.00 C ATOM 367 CG ASP A 43 9.364 0.465 -6.026 1.00 0.00 C ATOM 368 OD1 ASP A 43 10.092 0.493 -7.040 1.00 0.00 O ATOM 369 OD2 ASP A 43 8.136 0.239 -6.071 1.00 0.00 O ATOM 0 H ASP A 43 9.036 -0.579 -2.845 1.00 0.00 H new ATOM 0 HA ASP A 43 10.810 -1.267 -4.890 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.235 1.048 -3.972 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.722 1.530 -4.762 1.00 0.00 H new ATOM 374 N LEU A 44 12.063 0.485 -2.436 1.00 0.00 N ATOM 375 CA LEU A 44 13.284 0.938 -1.820 1.00 0.00 C ATOM 376 C LEU A 44 14.113 -0.224 -1.287 1.00 0.00 C ATOM 377 O LEU A 44 14.974 -0.057 -0.423 1.00 0.00 O ATOM 378 CB LEU A 44 12.984 1.960 -0.736 1.00 0.00 C ATOM 379 CG LEU A 44 12.726 3.355 -1.293 1.00 0.00 C ATOM 380 CD1 LEU A 44 11.324 3.829 -0.938 1.00 0.00 C ATOM 381 CD2 LEU A 44 13.772 4.340 -0.792 1.00 0.00 C ATOM 0 H LEU A 44 11.221 0.671 -1.891 1.00 0.00 H new ATOM 0 HA LEU A 44 13.887 1.425 -2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.113 1.634 -0.167 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.822 2.001 -0.040 1.00 0.00 H new ATOM 0 HG LEU A 44 12.801 3.304 -2.379 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.163 4.827 -1.346 1.00 0.00 H new ATOM 0 HD12 LEU A 44 10.590 3.142 -1.359 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.213 3.858 0.146 1.00 0.00 H new ATOM 0 HD21 LEU A 44 13.567 5.329 -1.203 1.00 0.00 H new ATOM 0 HD22 LEU A 44 13.737 4.385 0.297 1.00 0.00 H new ATOM 0 HD23 LEU A 44 14.762 4.013 -1.110 1.00 0.00 H new ATOM 393 N ASN A 45 13.860 -1.391 -1.851 1.00 0.00 N ATOM 394 CA ASN A 45 14.575 -2.607 -1.509 1.00 0.00 C ATOM 395 C ASN A 45 14.761 -3.437 -2.773 1.00 0.00 C ATOM 396 O ASN A 45 15.803 -4.056 -2.983 1.00 0.00 O ATOM 397 CB ASN A 45 13.809 -3.397 -0.449 1.00 0.00 C ATOM 398 CG ASN A 45 14.471 -3.332 0.914 1.00 0.00 C ATOM 399 OD1 ASN A 45 14.284 -2.373 1.663 1.00 0.00 O ATOM 400 ND2 ASN A 45 15.251 -4.355 1.242 1.00 0.00 N ATOM 0 H ASN A 45 13.145 -1.523 -2.567 1.00 0.00 H new ATOM 0 HA ASN A 45 15.551 -2.356 -1.093 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.793 -3.009 -0.375 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.731 -4.438 -0.762 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.724 -4.367 2.146 1.00 0.00 H new ATOM 0 HD22 ASN A 45 15.378 -5.129 0.590 1.00 0.00 H new ATOM 407 N LEU A 46 13.744 -3.402 -3.629 1.00 0.00 N ATOM 408 CA LEU A 46 13.777 -4.101 -4.900 1.00 0.00 C ATOM 409 C LEU A 46 13.619 -3.085 -6.018 1.00 0.00 C ATOM 410 O LEU A 46 12.864 -3.279 -6.971 1.00 0.00 O ATOM 411 CB LEU A 46 12.676 -5.161 -4.969 1.00 0.00 C ATOM 412 CG LEU A 46 13.151 -6.563 -5.352 1.00 0.00 C ATOM 413 CD1 LEU A 46 12.094 -7.599 -5.001 1.00 0.00 C ATOM 414 CD2 LEU A 46 13.489 -6.625 -6.834 1.00 0.00 C ATOM 0 H LEU A 46 12.879 -2.889 -3.458 1.00 0.00 H new ATOM 0 HA LEU A 46 14.731 -4.617 -5.007 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.182 -5.214 -3.999 1.00 0.00 H new ATOM 0 HB3 LEU A 46 11.926 -4.838 -5.691 1.00 0.00 H new ATOM 0 HG LEU A 46 14.054 -6.788 -4.784 1.00 0.00 H new ATOM 0 HD11 LEU A 46 12.450 -8.591 -5.281 1.00 0.00 H new ATOM 0 HD12 LEU A 46 11.900 -7.572 -3.929 1.00 0.00 H new ATOM 0 HD13 LEU A 46 11.174 -7.378 -5.542 1.00 0.00 H new ATOM 0 HD21 LEU A 46 13.825 -7.630 -7.089 1.00 0.00 H new ATOM 0 HD22 LEU A 46 12.603 -6.379 -7.420 1.00 0.00 H new ATOM 0 HD23 LEU A 46 14.281 -5.910 -7.057 1.00 0.00 H new ATOM 426 N ASP A 47 14.355 -1.995 -5.868 1.00 0.00 N ATOM 427 CA ASP A 47 14.350 -0.902 -6.818 1.00 0.00 C ATOM 428 C ASP A 47 15.245 0.239 -6.340 1.00 0.00 C ATOM 429 O ASP A 47 15.808 0.978 -7.146 1.00 0.00 O ATOM 430 CB ASP A 47 12.932 -0.382 -7.042 1.00 0.00 C ATOM 431 CG ASP A 47 12.295 -0.950 -8.296 1.00 0.00 C ATOM 432 OD1 ASP A 47 12.830 -0.703 -9.397 1.00 0.00 O ATOM 433 OD2 ASP A 47 11.263 -1.642 -8.176 1.00 0.00 O ATOM 0 H ASP A 47 14.978 -1.846 -5.074 1.00 0.00 H new ATOM 0 HA ASP A 47 14.739 -1.284 -7.762 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.316 -0.635 -6.179 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.954 0.706 -7.111 1.00 0.00 H new ATOM 438 N SER A 48 15.374 0.379 -5.024 1.00 0.00 N ATOM 439 CA SER A 48 16.207 1.435 -4.455 1.00 0.00 C ATOM 440 C SER A 48 17.649 1.230 -4.867 1.00 0.00 C ATOM 441 O SER A 48 18.353 2.173 -5.227 1.00 0.00 O ATOM 442 CB SER A 48 16.131 1.451 -2.931 1.00 0.00 C ATOM 443 OG SER A 48 15.479 2.620 -2.462 1.00 0.00 O ATOM 0 H SER A 48 14.917 -0.220 -4.336 1.00 0.00 H new ATOM 0 HA SER A 48 15.834 2.387 -4.833 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.596 0.568 -2.582 1.00 0.00 H new ATOM 0 HB3 SER A 48 17.137 1.400 -2.514 1.00 0.00 H new ATOM 0 HG SER A 48 15.975 3.412 -2.757 1.00 0.00 H new ATOM 449 N LEU A 49 18.072 -0.027 -4.823 1.00 0.00 N ATOM 450 CA LEU A 49 19.432 -0.385 -5.206 1.00 0.00 C ATOM 451 C LEU A 49 19.520 -0.540 -6.722 1.00 0.00 C ATOM 452 O LEU A 49 20.467 -1.113 -7.260 1.00 0.00 O ATOM 453 CB LEU A 49 19.853 -1.671 -4.489 1.00 0.00 C ATOM 454 CG LEU A 49 19.654 -2.966 -5.283 1.00 0.00 C ATOM 455 CD1 LEU A 49 20.977 -3.453 -5.853 1.00 0.00 C ATOM 456 CD2 LEU A 49 19.020 -4.038 -4.408 1.00 0.00 C ATOM 0 H LEU A 49 17.495 -0.814 -4.527 1.00 0.00 H new ATOM 0 HA LEU A 49 20.117 0.408 -4.907 1.00 0.00 H new ATOM 0 HB2 LEU A 49 20.906 -1.588 -4.221 1.00 0.00 H new ATOM 0 HB3 LEU A 49 19.292 -1.747 -3.558 1.00 0.00 H new ATOM 0 HG LEU A 49 18.979 -2.759 -6.114 1.00 0.00 H new ATOM 0 HD11 LEU A 49 20.815 -4.374 -6.413 1.00 0.00 H new ATOM 0 HD12 LEU A 49 21.390 -2.692 -6.516 1.00 0.00 H new ATOM 0 HD13 LEU A 49 21.676 -3.642 -5.039 1.00 0.00 H new ATOM 0 HD21 LEU A 49 18.887 -4.950 -4.989 1.00 0.00 H new ATOM 0 HD22 LEU A 49 19.668 -4.242 -3.556 1.00 0.00 H new ATOM 0 HD23 LEU A 49 18.051 -3.690 -4.051 1.00 0.00 H new ATOM 468 N TRP A 50 18.501 -0.021 -7.382 1.00 0.00 N ATOM 469 CA TRP A 50 18.376 -0.063 -8.825 1.00 0.00 C ATOM 470 C TRP A 50 18.355 1.353 -9.387 1.00 0.00 C ATOM 471 O TRP A 50 18.469 1.567 -10.594 1.00 0.00 O ATOM 472 CB TRP A 50 17.073 -0.773 -9.190 1.00 0.00 C ATOM 473 CG TRP A 50 16.848 -2.047 -8.434 1.00 0.00 C ATOM 474 CD1 TRP A 50 16.903 -2.218 -7.082 1.00 0.00 C ATOM 475 CD2 TRP A 50 16.510 -3.321 -8.985 1.00 0.00 C ATOM 476 NE1 TRP A 50 16.643 -3.528 -6.761 1.00 0.00 N ATOM 477 CE2 TRP A 50 16.398 -4.226 -7.914 1.00 0.00 C ATOM 478 CE3 TRP A 50 16.300 -3.781 -10.282 1.00 0.00 C ATOM 479 CZ2 TRP A 50 16.083 -5.569 -8.106 1.00 0.00 C ATOM 480 CZ3 TRP A 50 15.986 -5.114 -10.474 1.00 0.00 C ATOM 481 CH2 TRP A 50 15.881 -5.995 -9.390 1.00 0.00 C ATOM 0 H TRP A 50 17.723 0.450 -6.920 1.00 0.00 H new ATOM 0 HA TRP A 50 19.225 -0.600 -9.247 1.00 0.00 H new ATOM 0 HB2 TRP A 50 16.238 -0.098 -9.004 1.00 0.00 H new ATOM 0 HB3 TRP A 50 17.075 -0.990 -10.258 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.119 -1.437 -6.368 1.00 0.00 H new ATOM 0 HE1 TRP A 50 16.634 -3.917 -5.818 1.00 0.00 H new ATOM 0 HE3 TRP A 50 16.381 -3.109 -11.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 16.001 -6.249 -7.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 15.819 -5.482 -11.476 1.00 0.00 H new ATOM 0 HH2 TRP A 50 15.636 -7.031 -9.572 1.00 0.00 H new ATOM 492 N GLU A 51 18.185 2.310 -8.485 1.00 0.00 N ATOM 493 CA GLU A 51 18.116 3.716 -8.831 1.00 0.00 C ATOM 494 C GLU A 51 19.504 4.284 -9.122 1.00 0.00 C ATOM 495 O GLU A 51 20.498 3.677 -8.672 1.00 0.00 O ATOM 496 CB GLU A 51 17.450 4.462 -7.673 1.00 0.00 C ATOM 497 CG GLU A 51 18.389 4.774 -6.520 1.00 0.00 C ATOM 498 CD GLU A 51 18.810 6.231 -6.487 1.00 0.00 C ATOM 499 OE1 GLU A 51 19.594 6.643 -7.368 1.00 0.00 O ATOM 500 OE2 GLU A 51 18.357 6.959 -5.579 1.00 0.00 O ATOM 501 OXT GLU A 51 19.583 5.332 -9.798 1.00 0.00 O ATOM 0 H GLU A 51 18.091 2.127 -7.486 1.00 0.00 H new ATOM 0 HA GLU A 51 17.528 3.841 -9.740 1.00 0.00 H new ATOM 0 HB2 GLU A 51 17.029 5.395 -8.049 1.00 0.00 H new ATOM 0 HB3 GLU A 51 16.618 3.865 -7.300 1.00 0.00 H new ATOM 0 HG2 GLU A 51 17.900 4.520 -5.580 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.276 4.145 -6.599 1.00 0.00 H new TER 508 GLU A 51