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 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 154:sc= 0.0454 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -149:sc= -0.126 (180deg=-0.663) USER MOD Single : A 40 GLN : amide:sc= -0.0271 X(o=-0.027,f=-0.53) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 48 SER OG : rot 38:sc= 0.0454 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 22 -24.993 -2.203 5.382 1.00 0.00 N ATOM 2 CA LEU A 22 -24.549 -2.050 3.972 1.00 0.00 C ATOM 3 C LEU A 22 -23.558 -0.899 3.828 1.00 0.00 C ATOM 4 O LEU A 22 -23.917 0.189 3.378 1.00 0.00 O ATOM 5 CB LEU A 22 -25.780 -1.799 3.098 1.00 0.00 C ATOM 6 CG LEU A 22 -25.514 -1.787 1.592 1.00 0.00 C ATOM 7 CD1 LEU A 22 -25.684 -3.181 1.009 1.00 0.00 C ATOM 8 CD2 LEU A 22 -26.437 -0.799 0.896 1.00 0.00 C ATOM 0 HA LEU A 22 -24.042 -2.962 3.655 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -26.523 -2.567 3.314 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -26.219 -0.842 3.382 1.00 0.00 H new ATOM 0 HG LEU A 22 -24.484 -1.470 1.426 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -25.491 -3.153 -0.063 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -24.981 -3.863 1.487 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -26.702 -3.527 1.185 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -26.234 -0.804 -0.175 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -27.474 -1.086 1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -26.265 0.201 1.294 1.00 0.00 H new ATOM 22 N TYR A 23 -22.311 -1.146 4.214 1.00 0.00 N ATOM 23 CA TYR A 23 -21.269 -0.123 4.126 1.00 0.00 C ATOM 24 C TYR A 23 -19.983 -0.695 3.532 1.00 0.00 C ATOM 25 O TYR A 23 -19.835 -1.910 3.402 1.00 0.00 O ATOM 26 CB TYR A 23 -20.983 0.465 5.510 1.00 0.00 C ATOM 27 CG TYR A 23 -22.229 0.761 6.315 1.00 0.00 C ATOM 28 CD1 TYR A 23 -22.816 -0.216 7.109 1.00 0.00 C ATOM 29 CD2 TYR A 23 -22.817 2.019 6.281 1.00 0.00 C ATOM 30 CE1 TYR A 23 -23.955 0.052 7.845 1.00 0.00 C ATOM 31 CE2 TYR A 23 -23.955 2.295 7.014 1.00 0.00 C ATOM 32 CZ TYR A 23 -24.520 1.309 7.794 1.00 0.00 C ATOM 33 OH TYR A 23 -25.653 1.580 8.526 1.00 0.00 O ATOM 0 H TYR A 23 -21.996 -2.040 4.589 1.00 0.00 H new ATOM 0 HA TYR A 23 -21.631 0.666 3.467 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -20.357 -0.231 6.068 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -20.410 1.385 5.393 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -22.375 -1.201 7.152 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -22.377 2.794 5.671 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -24.400 -0.719 8.457 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -24.400 3.278 6.976 1.00 0.00 H new ATOM 0 HH TYR A 23 -25.922 2.511 8.380 1.00 0.00 H new ATOM 43 N PRO A 24 -19.028 0.181 3.169 1.00 0.00 N ATOM 44 CA PRO A 24 -17.748 -0.217 2.596 1.00 0.00 C ATOM 45 C PRO A 24 -16.920 -1.033 3.557 1.00 0.00 C ATOM 46 O PRO A 24 -17.307 -1.252 4.705 1.00 0.00 O ATOM 47 CB PRO A 24 -17.048 1.127 2.346 1.00 0.00 C ATOM 48 CG PRO A 24 -18.142 2.104 2.265 1.00 0.00 C ATOM 49 CD PRO A 24 -19.106 1.639 3.292 1.00 0.00 C ATOM 0 HA PRO A 24 -17.878 -0.838 1.709 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -16.358 1.371 3.153 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.466 1.106 1.425 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -17.792 3.115 2.473 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -18.592 2.120 1.272 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.828 1.977 4.291 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -20.113 2.009 3.099 1.00 0.00 H new ATOM 57 N ASP A 25 -15.742 -1.420 3.102 1.00 0.00 N ATOM 58 CA ASP A 25 -14.818 -2.138 3.936 1.00 0.00 C ATOM 59 C ASP A 25 -14.428 -1.228 5.081 1.00 0.00 C ATOM 60 O ASP A 25 -13.938 -1.665 6.122 1.00 0.00 O ATOM 61 CB ASP A 25 -13.599 -2.505 3.109 1.00 0.00 C ATOM 62 CG ASP A 25 -12.955 -3.805 3.552 1.00 0.00 C ATOM 63 OD1 ASP A 25 -13.694 -4.786 3.777 1.00 0.00 O ATOM 64 OD2 ASP A 25 -11.713 -3.841 3.674 1.00 0.00 O ATOM 0 H ASP A 25 -15.409 -1.244 2.154 1.00 0.00 H new ATOM 0 HA ASP A 25 -15.263 -3.053 4.329 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -13.888 -2.587 2.061 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -12.866 -1.701 3.175 1.00 0.00 H new ATOM 69 N LEU A 26 -14.646 0.062 4.843 1.00 0.00 N ATOM 70 CA LEU A 26 -14.330 1.099 5.788 1.00 0.00 C ATOM 71 C LEU A 26 -12.821 1.243 5.915 1.00 0.00 C ATOM 72 O LEU A 26 -12.321 2.131 6.605 1.00 0.00 O ATOM 73 CB LEU A 26 -14.986 0.827 7.143 1.00 0.00 C ATOM 74 CG LEU A 26 -16.038 1.855 7.566 1.00 0.00 C ATOM 75 CD1 LEU A 26 -16.835 1.344 8.756 1.00 0.00 C ATOM 76 CD2 LEU A 26 -15.379 3.186 7.895 1.00 0.00 C ATOM 0 H LEU A 26 -15.053 0.409 3.974 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.733 2.043 5.422 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -15.452 -0.158 7.114 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.208 0.789 7.906 1.00 0.00 H new ATOM 0 HG LEU A 26 -16.725 2.008 6.734 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -17.578 2.088 9.043 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -17.337 0.415 8.486 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -16.162 1.162 9.594 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -16.141 3.905 8.194 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -14.670 3.049 8.711 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -14.853 3.559 7.016 1.00 0.00 H new ATOM 88 N SER A 27 -12.104 0.369 5.215 1.00 0.00 N ATOM 89 CA SER A 27 -10.658 0.397 5.212 1.00 0.00 C ATOM 90 C SER A 27 -10.097 0.259 3.799 1.00 0.00 C ATOM 91 O SER A 27 -8.879 0.222 3.617 1.00 0.00 O ATOM 92 CB SER A 27 -10.085 -0.691 6.103 1.00 0.00 C ATOM 93 OG SER A 27 -10.699 -0.688 7.379 1.00 0.00 O ATOM 0 H SER A 27 -12.511 -0.369 4.641 1.00 0.00 H new ATOM 0 HA SER A 27 -10.359 1.368 5.608 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.227 -1.663 5.631 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.011 -0.545 6.214 1.00 0.00 H new ATOM 0 HG SER A 27 -10.311 -1.400 7.930 1.00 0.00 H new ATOM 99 N GLU A 28 -10.972 0.204 2.789 1.00 0.00 N ATOM 100 CA GLU A 28 -10.523 0.098 1.406 1.00 0.00 C ATOM 101 C GLU A 28 -9.974 1.454 0.942 1.00 0.00 C ATOM 102 O GLU A 28 -10.210 1.899 -0.181 1.00 0.00 O ATOM 103 CB GLU A 28 -11.673 -0.345 0.493 1.00 0.00 C ATOM 104 CG GLU A 28 -11.862 -1.853 0.415 1.00 0.00 C ATOM 105 CD GLU A 28 -13.153 -2.240 -0.281 1.00 0.00 C ATOM 106 OE1 GLU A 28 -14.115 -1.445 -0.233 1.00 0.00 O ATOM 107 OE2 GLU A 28 -13.201 -3.339 -0.873 1.00 0.00 O ATOM 0 H GLU A 28 -11.985 0.231 2.906 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.735 -0.653 1.349 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -12.599 0.108 0.848 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -11.494 0.040 -0.511 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -11.019 -2.295 -0.117 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -11.857 -2.269 1.422 1.00 0.00 H new ATOM 114 N ILE A 29 -9.227 2.073 1.841 1.00 0.00 N ATOM 115 CA ILE A 29 -8.573 3.360 1.657 1.00 0.00 C ATOM 116 C ILE A 29 -7.735 3.513 2.896 1.00 0.00 C ATOM 117 O ILE A 29 -7.776 4.493 3.639 1.00 0.00 O ATOM 118 CB ILE A 29 -9.553 4.544 1.504 1.00 0.00 C ATOM 119 CG1 ILE A 29 -10.910 4.212 2.131 1.00 0.00 C ATOM 120 CG2 ILE A 29 -9.719 4.907 0.036 1.00 0.00 C ATOM 121 CD1 ILE A 29 -11.858 5.390 2.182 1.00 0.00 C ATOM 0 H ILE A 29 -9.051 1.674 2.763 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.000 3.377 0.730 1.00 0.00 H new ATOM 0 HB ILE A 29 -9.137 5.403 2.030 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -11.376 3.406 1.564 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -10.752 3.839 3.143 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.412 5.743 -0.056 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.752 5.190 -0.380 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.111 4.048 -0.509 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -12.798 5.081 2.638 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -11.413 6.190 2.774 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.046 5.749 1.170 1.00 0.00 H new ATOM 133 N LYS A 30 -7.042 2.421 3.094 1.00 0.00 N ATOM 134 CA LYS A 30 -6.190 2.154 4.216 1.00 0.00 C ATOM 135 C LYS A 30 -5.458 0.874 3.876 1.00 0.00 C ATOM 136 O LYS A 30 -4.246 0.770 4.003 1.00 0.00 O ATOM 137 CB LYS A 30 -7.046 1.976 5.462 1.00 0.00 C ATOM 138 CG LYS A 30 -6.346 2.363 6.754 1.00 0.00 C ATOM 139 CD LYS A 30 -5.932 3.826 6.745 1.00 0.00 C ATOM 140 CE LYS A 30 -5.726 4.354 8.156 1.00 0.00 C ATOM 141 NZ LYS A 30 -4.569 5.288 8.235 1.00 0.00 N ATOM 0 H LYS A 30 -7.062 1.647 2.430 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.488 2.964 4.413 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.950 2.575 5.357 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.360 0.934 5.529 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.009 2.176 7.599 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.466 1.735 6.895 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -5.011 3.941 6.174 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.696 4.419 6.241 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.629 4.866 8.488 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.565 3.518 8.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.462 5.626 9.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.702 4.793 7.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.734 6.099 7.605 1.00 0.00 H new ATOM 155 N LYS A 31 -6.255 -0.064 3.357 1.00 0.00 N ATOM 156 CA LYS A 31 -5.796 -1.339 2.871 1.00 0.00 C ATOM 157 C LYS A 31 -5.083 -1.092 1.553 1.00 0.00 C ATOM 158 O LYS A 31 -3.927 -1.465 1.365 1.00 0.00 O ATOM 159 CB LYS A 31 -7.008 -2.238 2.640 1.00 0.00 C ATOM 160 CG LYS A 31 -6.682 -3.715 2.598 1.00 0.00 C ATOM 161 CD LYS A 31 -7.236 -4.343 1.337 1.00 0.00 C ATOM 162 CE LYS A 31 -6.513 -3.828 0.103 1.00 0.00 C ATOM 163 NZ LYS A 31 -7.232 -4.186 -1.152 1.00 0.00 N ATOM 0 H LYS A 31 -7.263 0.060 3.267 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.124 -1.819 3.583 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.735 -2.060 3.432 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.483 -1.955 1.701 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.602 -3.857 2.638 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.101 -4.211 3.473 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -7.137 -5.427 1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -8.301 -4.124 1.256 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.412 -2.745 0.167 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.505 -4.241 0.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.707 -3.817 -1.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.306 -5.221 -1.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -8.185 -3.771 -1.136 1.00 0.00 H new ATOM 177 N GLU A 32 -5.790 -0.390 0.668 1.00 0.00 N ATOM 178 CA GLU A 32 -5.249 0.006 -0.628 1.00 0.00 C ATOM 179 C GLU A 32 -4.090 0.948 -0.388 1.00 0.00 C ATOM 180 O GLU A 32 -3.157 1.045 -1.183 1.00 0.00 O ATOM 181 CB GLU A 32 -6.304 0.714 -1.479 1.00 0.00 C ATOM 182 CG GLU A 32 -7.719 0.383 -1.080 1.00 0.00 C ATOM 183 CD GLU A 32 -8.627 0.125 -2.267 1.00 0.00 C ATOM 184 OE1 GLU A 32 -8.882 1.074 -3.037 1.00 0.00 O ATOM 185 OE2 GLU A 32 -9.082 -1.027 -2.426 1.00 0.00 O ATOM 0 H GLU A 32 -6.749 -0.082 0.830 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.926 -0.886 -1.165 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -6.156 1.791 -1.404 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -6.157 0.444 -2.525 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -7.712 -0.497 -0.437 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.126 1.205 -0.491 1.00 0.00 H new ATOM 192 N TYR A 33 -4.158 1.604 0.763 1.00 0.00 N ATOM 193 CA TYR A 33 -3.126 2.513 1.207 1.00 0.00 C ATOM 194 C TYR A 33 -2.048 1.682 1.844 1.00 0.00 C ATOM 195 O TYR A 33 -0.875 2.050 1.895 1.00 0.00 O ATOM 196 CB TYR A 33 -3.719 3.490 2.209 1.00 0.00 C ATOM 197 CG TYR A 33 -2.733 3.975 3.235 1.00 0.00 C ATOM 198 CD1 TYR A 33 -1.795 4.940 2.915 1.00 0.00 C ATOM 199 CD2 TYR A 33 -2.743 3.460 4.518 1.00 0.00 C ATOM 200 CE1 TYR A 33 -0.885 5.387 3.854 1.00 0.00 C ATOM 201 CE2 TYR A 33 -1.840 3.898 5.468 1.00 0.00 C ATOM 202 CZ TYR A 33 -0.912 4.864 5.131 1.00 0.00 C ATOM 203 OH TYR A 33 -0.010 5.304 6.072 1.00 0.00 O ATOM 0 H TYR A 33 -4.938 1.515 1.414 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.713 3.089 0.379 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.123 4.348 1.671 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.555 3.011 2.719 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.774 5.350 1.916 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.468 2.704 4.782 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.158 6.141 3.590 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.860 3.488 6.467 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.166 4.835 6.919 1.00 0.00 H new ATOM 213 N ASN A 34 -2.491 0.536 2.312 1.00 0.00 N ATOM 214 CA ASN A 34 -1.644 -0.420 2.939 1.00 0.00 C ATOM 215 C ASN A 34 -0.990 -1.296 1.903 1.00 0.00 C ATOM 216 O ASN A 34 -0.052 -2.040 2.192 1.00 0.00 O ATOM 217 CB ASN A 34 -2.466 -1.280 3.878 1.00 0.00 C ATOM 218 CG ASN A 34 -1.700 -1.703 5.116 1.00 0.00 C ATOM 219 OD1 ASN A 34 -0.917 -2.652 5.081 1.00 0.00 O ATOM 220 ND2 ASN A 34 -1.924 -1.000 6.220 1.00 0.00 N ATOM 0 H ASN A 34 -3.469 0.250 2.260 1.00 0.00 H new ATOM 0 HA ASN A 34 -0.870 0.105 3.499 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.357 -0.730 4.179 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -2.805 -2.169 3.345 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -1.438 -1.239 7.084 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -2.582 -0.221 6.204 1.00 0.00 H new ATOM 227 N VAL A 35 -1.508 -1.216 0.694 1.00 0.00 N ATOM 228 CA VAL A 35 -0.996 -2.012 -0.385 1.00 0.00 C ATOM 229 C VAL A 35 -0.145 -1.187 -1.315 1.00 0.00 C ATOM 230 O VAL A 35 0.911 -1.621 -1.754 1.00 0.00 O ATOM 231 CB VAL A 35 -2.124 -2.690 -1.178 1.00 0.00 C ATOM 232 CG1 VAL A 35 -1.556 -3.572 -2.282 1.00 0.00 C ATOM 233 CG2 VAL A 35 -3.025 -3.493 -0.251 1.00 0.00 C ATOM 0 H VAL A 35 -2.284 -0.605 0.441 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.377 -2.789 0.064 1.00 0.00 H new ATOM 0 HB VAL A 35 -2.726 -1.912 -1.646 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -2.373 -4.041 -2.830 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.964 -2.963 -2.965 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.924 -4.343 -1.842 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.817 -3.965 -0.832 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.437 -4.261 0.252 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.467 -2.829 0.492 1.00 0.00 H new ATOM 243 N LYS A 36 -0.606 0.008 -1.593 1.00 0.00 N ATOM 244 CA LYS A 36 0.106 0.917 -2.445 1.00 0.00 C ATOM 245 C LYS A 36 1.464 1.214 -1.845 1.00 0.00 C ATOM 246 O LYS A 36 2.423 1.513 -2.547 1.00 0.00 O ATOM 247 CB LYS A 36 -0.676 2.202 -2.588 1.00 0.00 C ATOM 248 CG LYS A 36 -1.060 2.791 -1.249 1.00 0.00 C ATOM 249 CD LYS A 36 0.049 3.661 -0.680 1.00 0.00 C ATOM 250 CE LYS A 36 -0.373 5.118 -0.588 1.00 0.00 C ATOM 251 NZ LYS A 36 0.489 5.889 0.350 1.00 0.00 N ATOM 0 H LYS A 36 -1.487 0.374 -1.232 1.00 0.00 H new ATOM 0 HA LYS A 36 0.234 0.464 -3.428 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -0.082 2.927 -3.144 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -1.577 2.014 -3.172 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.968 3.384 -1.359 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.287 1.987 -0.549 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.325 3.298 0.310 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.936 3.578 -1.308 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.328 5.572 -1.578 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.410 5.175 -0.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.486 6.893 0.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.123 5.791 1.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.461 5.522 0.309 1.00 0.00 H new ATOM 265 N GLU A 37 1.509 1.104 -0.526 1.00 0.00 N ATOM 266 CA GLU A 37 2.723 1.331 0.248 1.00 0.00 C ATOM 267 C GLU A 37 3.637 0.125 0.122 1.00 0.00 C ATOM 268 O GLU A 37 4.857 0.226 0.238 1.00 0.00 O ATOM 269 CB GLU A 37 2.382 1.573 1.720 1.00 0.00 C ATOM 270 CG GLU A 37 2.041 3.020 2.039 1.00 0.00 C ATOM 271 CD GLU A 37 2.999 3.639 3.038 1.00 0.00 C ATOM 272 OE1 GLU A 37 4.160 3.905 2.662 1.00 0.00 O ATOM 273 OE2 GLU A 37 2.587 3.859 4.197 1.00 0.00 O ATOM 0 H GLU A 37 0.700 0.853 0.042 1.00 0.00 H new ATOM 0 HA GLU A 37 3.229 2.215 -0.140 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.538 0.941 1.997 1.00 0.00 H new ATOM 0 HB3 GLU A 37 3.227 1.264 2.335 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.055 3.604 1.119 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.027 3.072 2.434 1.00 0.00 H new ATOM 280 N LYS A 38 3.015 -1.013 -0.141 1.00 0.00 N ATOM 281 CA LYS A 38 3.704 -2.265 -0.318 1.00 0.00 C ATOM 282 C LYS A 38 3.952 -2.486 -1.774 1.00 0.00 C ATOM 283 O LYS A 38 4.955 -3.059 -2.175 1.00 0.00 O ATOM 284 CB LYS A 38 2.864 -3.395 0.240 1.00 0.00 C ATOM 285 CG LYS A 38 3.451 -4.770 -0.006 1.00 0.00 C ATOM 286 CD LYS A 38 2.471 -5.868 0.375 1.00 0.00 C ATOM 287 CE LYS A 38 3.023 -6.751 1.483 1.00 0.00 C ATOM 288 NZ LYS A 38 4.338 -7.346 1.116 1.00 0.00 N ATOM 0 H LYS A 38 2.002 -1.086 -0.237 1.00 0.00 H new ATOM 0 HA LYS A 38 4.656 -2.238 0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.741 -3.249 1.313 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.869 -3.350 -0.204 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.720 -4.869 -1.058 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.369 -4.884 0.570 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.531 -5.421 0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.249 -6.478 -0.501 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.132 -6.164 2.395 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.312 -7.548 1.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.439 -8.275 1.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.391 -7.461 0.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.104 -6.718 1.434 1.00 0.00 H new ATOM 302 N ASP A 39 3.042 -1.973 -2.561 1.00 0.00 N ATOM 303 CA ASP A 39 3.172 -2.058 -3.997 1.00 0.00 C ATOM 304 C ASP A 39 4.137 -0.979 -4.456 1.00 0.00 C ATOM 305 O ASP A 39 4.306 -0.732 -5.650 1.00 0.00 O ATOM 306 CB ASP A 39 1.819 -1.893 -4.668 1.00 0.00 C ATOM 307 CG ASP A 39 1.673 -2.754 -5.907 1.00 0.00 C ATOM 308 OD1 ASP A 39 1.230 -3.914 -5.775 1.00 0.00 O ATOM 309 OD2 ASP A 39 2.003 -2.269 -7.010 1.00 0.00 O ATOM 0 H ASP A 39 2.203 -1.492 -2.235 1.00 0.00 H new ATOM 0 HA ASP A 39 3.557 -3.039 -4.277 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.032 -2.148 -3.958 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.677 -0.847 -4.939 1.00 0.00 H new ATOM 314 N GLN A 40 4.756 -0.330 -3.472 1.00 0.00 N ATOM 315 CA GLN A 40 5.691 0.733 -3.718 1.00 0.00 C ATOM 316 C GLN A 40 6.944 0.606 -2.846 1.00 0.00 C ATOM 317 O GLN A 40 8.030 1.017 -3.250 1.00 0.00 O ATOM 318 CB GLN A 40 4.991 2.069 -3.489 1.00 0.00 C ATOM 319 CG GLN A 40 4.925 2.513 -2.034 1.00 0.00 C ATOM 320 CD GLN A 40 5.122 4.007 -1.871 1.00 0.00 C ATOM 321 OE1 GLN A 40 4.797 4.789 -2.765 1.00 0.00 O ATOM 322 NE2 GLN A 40 5.657 4.412 -0.725 1.00 0.00 N ATOM 0 H GLN A 40 4.614 -0.537 -2.483 1.00 0.00 H new ATOM 0 HA GLN A 40 6.030 0.671 -4.752 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.506 2.837 -4.066 1.00 0.00 H new ATOM 0 HB3 GLN A 40 3.976 2.003 -3.881 1.00 0.00 H new ATOM 0 HG2 GLN A 40 3.959 2.230 -1.615 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.688 1.985 -1.462 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.911 3.729 -0.011 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.813 5.406 -0.558 1.00 0.00 H new ATOM 331 N VAL A 41 6.792 0.042 -1.646 1.00 0.00 N ATOM 332 CA VAL A 41 7.926 -0.120 -0.744 1.00 0.00 C ATOM 333 C VAL A 41 8.933 -1.092 -1.326 1.00 0.00 C ATOM 334 O VAL A 41 10.126 -0.805 -1.373 1.00 0.00 O ATOM 335 CB VAL A 41 7.481 -0.575 0.662 1.00 0.00 C ATOM 336 CG1 VAL A 41 8.523 -1.471 1.323 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.182 0.632 1.539 1.00 0.00 C ATOM 0 H VAL A 41 5.905 -0.305 -1.282 1.00 0.00 H new ATOM 0 HA VAL A 41 8.401 0.855 -0.636 1.00 0.00 H new ATOM 0 HB VAL A 41 6.570 -1.163 0.546 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.172 -1.770 2.311 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.681 -2.359 0.710 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.462 -0.926 1.421 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.869 0.295 2.527 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.078 1.246 1.631 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.384 1.221 1.087 1.00 0.00 H new ATOM 347 N GLU A 42 8.440 -2.236 -1.781 1.00 0.00 N ATOM 348 CA GLU A 42 9.305 -3.253 -2.393 1.00 0.00 C ATOM 349 C GLU A 42 10.358 -2.569 -3.261 1.00 0.00 C ATOM 350 O GLU A 42 11.510 -2.999 -3.329 1.00 0.00 O ATOM 351 CB GLU A 42 8.514 -4.264 -3.249 1.00 0.00 C ATOM 352 CG GLU A 42 7.020 -3.989 -3.383 1.00 0.00 C ATOM 353 CD GLU A 42 6.410 -4.685 -4.584 1.00 0.00 C ATOM 354 OE1 GLU A 42 6.979 -5.701 -5.034 1.00 0.00 O ATOM 355 OE2 GLU A 42 5.362 -4.214 -5.074 1.00 0.00 O ATOM 0 H GLU A 42 7.453 -2.488 -1.741 1.00 0.00 H new ATOM 0 HA GLU A 42 9.777 -3.809 -1.583 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.951 -4.288 -4.247 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.645 -5.257 -2.819 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.510 -4.318 -2.478 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.857 -2.915 -3.468 1.00 0.00 H new ATOM 362 N ASP A 43 9.943 -1.477 -3.898 1.00 0.00 N ATOM 363 CA ASP A 43 10.822 -0.684 -4.742 1.00 0.00 C ATOM 364 C ASP A 43 11.880 -0.020 -3.908 1.00 0.00 C ATOM 365 O ASP A 43 13.071 -0.099 -4.195 1.00 0.00 O ATOM 366 CB ASP A 43 10.020 0.394 -5.463 1.00 0.00 C ATOM 367 CG ASP A 43 9.937 0.164 -6.959 1.00 0.00 C ATOM 368 OD1 ASP A 43 10.195 -0.976 -7.400 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.613 1.124 -7.690 1.00 0.00 O ATOM 0 H ASP A 43 8.989 -1.120 -3.842 1.00 0.00 H new ATOM 0 HA ASP A 43 11.290 -1.347 -5.470 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.012 0.428 -5.049 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.475 1.366 -5.274 1.00 0.00 H new ATOM 374 N LEU A 44 11.430 0.645 -2.873 1.00 0.00 N ATOM 375 CA LEU A 44 12.321 1.345 -1.990 1.00 0.00 C ATOM 376 C LEU A 44 13.237 0.398 -1.230 1.00 0.00 C ATOM 377 O LEU A 44 13.850 0.762 -0.226 1.00 0.00 O ATOM 378 CB LEU A 44 11.549 2.260 -1.053 1.00 0.00 C ATOM 379 CG LEU A 44 11.189 3.597 -1.692 1.00 0.00 C ATOM 380 CD1 LEU A 44 9.679 3.763 -1.784 1.00 0.00 C ATOM 381 CD2 LEU A 44 11.813 4.751 -0.920 1.00 0.00 C ATOM 0 H LEU A 44 10.444 0.715 -2.623 1.00 0.00 H new ATOM 0 HA LEU A 44 12.968 1.970 -2.606 1.00 0.00 H new ATOM 0 HB2 LEU A 44 10.636 1.758 -0.734 1.00 0.00 H new ATOM 0 HB3 LEU A 44 12.144 2.440 -0.157 1.00 0.00 H new ATOM 0 HG LEU A 44 11.594 3.608 -2.704 1.00 0.00 H new ATOM 0 HD11 LEU A 44 9.446 4.724 -2.243 1.00 0.00 H new ATOM 0 HD12 LEU A 44 9.261 2.960 -2.391 1.00 0.00 H new ATOM 0 HD13 LEU A 44 9.247 3.724 -0.784 1.00 0.00 H new ATOM 0 HD21 LEU A 44 11.543 5.694 -1.394 1.00 0.00 H new ATOM 0 HD22 LEU A 44 11.446 4.743 0.106 1.00 0.00 H new ATOM 0 HD23 LEU A 44 12.898 4.643 -0.919 1.00 0.00 H new ATOM 393 N ASN A 45 13.351 -0.803 -1.757 1.00 0.00 N ATOM 394 CA ASN A 45 14.216 -1.821 -1.205 1.00 0.00 C ATOM 395 C ASN A 45 15.043 -2.424 -2.338 1.00 0.00 C ATOM 396 O ASN A 45 16.202 -2.795 -2.156 1.00 0.00 O ATOM 397 CB ASN A 45 13.394 -2.897 -0.496 1.00 0.00 C ATOM 398 CG ASN A 45 13.635 -2.917 1.001 1.00 0.00 C ATOM 399 OD1 ASN A 45 13.448 -1.911 1.685 1.00 0.00 O ATOM 400 ND2 ASN A 45 14.054 -4.067 1.518 1.00 0.00 N ATOM 0 H ASN A 45 12.841 -1.101 -2.588 1.00 0.00 H new ATOM 0 HA ASN A 45 14.883 -1.379 -0.465 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.335 -2.727 -0.688 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.641 -3.873 -0.914 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.234 -4.141 2.519 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.196 -4.876 0.914 1.00 0.00 H new ATOM 407 N LEU A 46 14.432 -2.480 -3.521 1.00 0.00 N ATOM 408 CA LEU A 46 15.085 -2.987 -4.717 1.00 0.00 C ATOM 409 C LEU A 46 14.958 -1.953 -5.824 1.00 0.00 C ATOM 410 O LEU A 46 14.721 -2.273 -6.989 1.00 0.00 O ATOM 411 CB LEU A 46 14.465 -4.312 -5.150 1.00 0.00 C ATOM 412 CG LEU A 46 15.461 -5.375 -5.616 1.00 0.00 C ATOM 413 CD1 LEU A 46 15.809 -6.318 -4.475 1.00 0.00 C ATOM 414 CD2 LEU A 46 14.899 -6.151 -6.798 1.00 0.00 C ATOM 0 H LEU A 46 13.471 -2.174 -3.672 1.00 0.00 H new ATOM 0 HA LEU A 46 16.139 -3.167 -4.504 1.00 0.00 H new ATOM 0 HB2 LEU A 46 13.891 -4.716 -4.316 1.00 0.00 H new ATOM 0 HB3 LEU A 46 13.760 -4.118 -5.958 1.00 0.00 H new ATOM 0 HG LEU A 46 16.374 -4.873 -5.937 1.00 0.00 H new ATOM 0 HD11 LEU A 46 16.519 -7.067 -4.826 1.00 0.00 H new ATOM 0 HD12 LEU A 46 16.254 -5.751 -3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 46 14.904 -6.813 -4.123 1.00 0.00 H new ATOM 0 HD21 LEU A 46 15.621 -6.903 -7.116 1.00 0.00 H new ATOM 0 HD22 LEU A 46 13.971 -6.641 -6.503 1.00 0.00 H new ATOM 0 HD23 LEU A 46 14.702 -5.466 -7.622 1.00 0.00 H new ATOM 426 N ASP A 47 15.121 -0.709 -5.415 1.00 0.00 N ATOM 427 CA ASP A 47 15.037 0.442 -6.296 1.00 0.00 C ATOM 428 C ASP A 47 15.402 1.734 -5.563 1.00 0.00 C ATOM 429 O ASP A 47 15.826 2.706 -6.180 1.00 0.00 O ATOM 430 CB ASP A 47 13.635 0.587 -6.879 1.00 0.00 C ATOM 431 CG ASP A 47 13.446 -0.188 -8.168 1.00 0.00 C ATOM 432 OD1 ASP A 47 13.956 0.265 -9.212 1.00 0.00 O ATOM 433 OD2 ASP A 47 12.784 -1.246 -8.132 1.00 0.00 O ATOM 0 H ASP A 47 15.319 -0.465 -4.445 1.00 0.00 H new ATOM 0 HA ASP A 47 15.751 0.274 -7.103 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.905 0.244 -6.145 1.00 0.00 H new ATOM 0 HB3 ASP A 47 13.431 1.642 -7.063 1.00 0.00 H new ATOM 438 N SER A 48 15.226 1.760 -4.248 1.00 0.00 N ATOM 439 CA SER A 48 15.556 2.954 -3.485 1.00 0.00 C ATOM 440 C SER A 48 17.028 2.940 -3.102 1.00 0.00 C ATOM 441 O SER A 48 17.632 3.988 -2.878 1.00 0.00 O ATOM 442 CB SER A 48 14.720 3.067 -2.214 1.00 0.00 C ATOM 443 OG SER A 48 15.281 4.008 -1.315 1.00 0.00 O ATOM 0 H SER A 48 14.863 0.982 -3.697 1.00 0.00 H new ATOM 0 HA SER A 48 15.337 3.812 -4.121 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.703 3.365 -2.469 1.00 0.00 H new ATOM 0 HB3 SER A 48 14.654 2.092 -1.731 1.00 0.00 H new ATOM 0 HG SER A 48 15.647 4.764 -1.819 1.00 0.00 H new ATOM 449 N LEU A 49 17.603 1.743 -3.020 1.00 0.00 N ATOM 450 CA LEU A 49 19.009 1.608 -2.663 1.00 0.00 C ATOM 451 C LEU A 49 19.842 1.233 -3.880 1.00 0.00 C ATOM 452 O LEU A 49 21.001 0.834 -3.769 1.00 0.00 O ATOM 453 CB LEU A 49 19.188 0.576 -1.549 1.00 0.00 C ATOM 454 CG LEU A 49 19.051 -0.882 -1.992 1.00 0.00 C ATOM 455 CD1 LEU A 49 20.413 -1.469 -2.335 1.00 0.00 C ATOM 456 CD2 LEU A 49 18.368 -1.705 -0.909 1.00 0.00 C ATOM 0 H LEU A 49 17.121 0.861 -3.194 1.00 0.00 H new ATOM 0 HA LEU A 49 19.359 2.572 -2.295 1.00 0.00 H new ATOM 0 HB2 LEU A 49 20.172 0.713 -1.101 1.00 0.00 H new ATOM 0 HB3 LEU A 49 18.453 0.774 -0.769 1.00 0.00 H new ATOM 0 HG LEU A 49 18.432 -0.913 -2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 49 20.294 -2.506 -2.648 1.00 0.00 H new ATOM 0 HD12 LEU A 49 20.863 -0.895 -3.145 1.00 0.00 H new ATOM 0 HD13 LEU A 49 21.059 -1.426 -1.458 1.00 0.00 H new ATOM 0 HD21 LEU A 49 18.278 -2.740 -1.240 1.00 0.00 H new ATOM 0 HD22 LEU A 49 18.960 -1.667 0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 49 17.375 -1.299 -0.715 1.00 0.00 H new ATOM 468 N TRP A 50 19.233 1.397 -5.037 1.00 0.00 N ATOM 469 CA TRP A 50 19.875 1.120 -6.312 1.00 0.00 C ATOM 470 C TRP A 50 20.005 2.426 -7.097 1.00 0.00 C ATOM 471 O TRP A 50 20.574 2.475 -8.187 1.00 0.00 O ATOM 472 CB TRP A 50 19.033 0.092 -7.087 1.00 0.00 C ATOM 473 CG TRP A 50 18.037 0.715 -8.003 1.00 0.00 C ATOM 474 CD1 TRP A 50 17.444 1.904 -7.804 1.00 0.00 C ATOM 475 CD2 TRP A 50 17.518 0.197 -9.229 1.00 0.00 C ATOM 476 NE1 TRP A 50 16.587 2.193 -8.838 1.00 0.00 N ATOM 477 CE2 TRP A 50 16.614 1.152 -9.731 1.00 0.00 C ATOM 478 CE3 TRP A 50 17.731 -0.974 -9.953 1.00 0.00 C ATOM 479 CZ2 TRP A 50 15.926 0.969 -10.927 1.00 0.00 C ATOM 480 CZ3 TRP A 50 17.048 -1.158 -11.141 1.00 0.00 C ATOM 481 CH2 TRP A 50 16.155 -0.189 -11.619 1.00 0.00 C ATOM 0 H TRP A 50 18.272 1.728 -5.123 1.00 0.00 H new ATOM 0 HA TRP A 50 20.871 0.705 -6.157 1.00 0.00 H new ATOM 0 HB2 TRP A 50 19.698 -0.549 -7.666 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.511 -0.549 -6.377 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.617 2.543 -6.951 1.00 0.00 H new ATOM 0 HE1 TRP A 50 16.025 3.040 -8.927 1.00 0.00 H new ATOM 0 HE3 TRP A 50 18.418 -1.725 -9.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 15.236 1.714 -11.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 17.205 -2.063 -11.710 1.00 0.00 H new ATOM 0 HH2 TRP A 50 15.638 -0.360 -12.552 1.00 0.00 H new ATOM 492 N GLU A 51 19.411 3.466 -6.520 1.00 0.00 N ATOM 493 CA GLU A 51 19.357 4.790 -7.099 1.00 0.00 C ATOM 494 C GLU A 51 20.587 5.615 -6.727 1.00 0.00 C ATOM 495 O GLU A 51 20.529 6.855 -6.862 1.00 0.00 O ATOM 496 CB GLU A 51 18.077 5.447 -6.580 1.00 0.00 C ATOM 497 CG GLU A 51 18.125 5.740 -5.095 1.00 0.00 C ATOM 498 CD GLU A 51 16.862 6.407 -4.588 1.00 0.00 C ATOM 499 OE1 GLU A 51 16.532 7.507 -5.081 1.00 0.00 O ATOM 500 OE2 GLU A 51 16.201 5.831 -3.698 1.00 0.00 O ATOM 501 OXT GLU A 51 21.596 5.014 -6.302 1.00 0.00 O ATOM 0 H GLU A 51 18.945 3.402 -5.615 1.00 0.00 H new ATOM 0 HA GLU A 51 19.350 4.730 -8.187 1.00 0.00 H new ATOM 0 HB2 GLU A 51 17.906 6.376 -7.123 1.00 0.00 H new ATOM 0 HB3 GLU A 51 17.229 4.795 -6.789 1.00 0.00 H new ATOM 0 HG2 GLU A 51 18.283 4.809 -4.550 1.00 0.00 H new ATOM 0 HG3 GLU A 51 18.980 6.382 -4.883 1.00 0.00 H new TER 508 GLU A 51