USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=7 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+ 161:sc= 0 (180deg=-0.339) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0.2) USER MOD Single : A 36 LYS NZ :NH3+ 158:sc= 0.00994 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 148:sc= -0.253 (180deg=-1.09) USER MOD Single : A 40 GLN : amide:sc= -0.18 K(o=-0.18,f=-1.4!) USER MOD Single : A 45 ASN : amide:sc= -0.0211 X(o=-0.021,f=0) USER MOD Single : A 48 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 22 -23.190 -6.545 2.046 1.00 0.00 N ATOM 2 CA LEU A 22 -23.329 -5.725 0.814 1.00 0.00 C ATOM 3 C LEU A 22 -22.804 -4.309 1.029 1.00 0.00 C ATOM 4 O LEU A 22 -23.469 -3.331 0.689 1.00 0.00 O ATOM 5 CB LEU A 22 -24.808 -5.687 0.421 1.00 0.00 C ATOM 6 CG LEU A 22 -25.290 -6.877 -0.410 1.00 0.00 C ATOM 7 CD1 LEU A 22 -26.793 -7.056 -0.264 1.00 0.00 C ATOM 8 CD2 LEU A 22 -24.912 -6.693 -1.872 1.00 0.00 C ATOM 0 HA LEU A 22 -22.738 -6.174 0.016 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -25.408 -5.632 1.329 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -24.995 -4.772 -0.141 1.00 0.00 H new ATOM 0 HG LEU A 22 -24.800 -7.778 -0.039 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -27.118 -7.907 -0.862 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -27.038 -7.234 0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -27.302 -6.156 -0.608 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -25.263 -7.549 -2.449 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -25.374 -5.783 -2.255 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -23.828 -6.615 -1.961 1.00 0.00 H new ATOM 22 N TYR A 23 -21.607 -4.206 1.597 1.00 0.00 N ATOM 23 CA TYR A 23 -20.995 -2.903 1.857 1.00 0.00 C ATOM 24 C TYR A 23 -19.523 -2.898 1.454 1.00 0.00 C ATOM 25 O TYR A 23 -18.942 -3.948 1.182 1.00 0.00 O ATOM 26 CB TYR A 23 -21.130 -2.540 3.337 1.00 0.00 C ATOM 27 CG TYR A 23 -22.508 -2.804 3.900 1.00 0.00 C ATOM 28 CD1 TYR A 23 -22.919 -4.095 4.208 1.00 0.00 C ATOM 29 CD2 TYR A 23 -23.397 -1.761 4.122 1.00 0.00 C ATOM 30 CE1 TYR A 23 -24.178 -4.339 4.721 1.00 0.00 C ATOM 31 CE2 TYR A 23 -24.659 -1.997 4.636 1.00 0.00 C ATOM 32 CZ TYR A 23 -25.044 -3.286 4.933 1.00 0.00 C ATOM 33 OH TYR A 23 -26.299 -3.525 5.444 1.00 0.00 O ATOM 0 H TYR A 23 -21.041 -5.004 1.886 1.00 0.00 H new ATOM 0 HA TYR A 23 -21.519 -2.160 1.256 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -20.397 -3.108 3.910 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -20.889 -1.485 3.468 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -22.243 -4.921 4.044 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -23.098 -0.749 3.890 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -24.483 -5.348 4.955 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -25.339 -1.175 4.804 1.00 0.00 H new ATOM 0 HH TYR A 23 -26.783 -2.677 5.534 1.00 0.00 H new ATOM 43 N PRO A 24 -18.895 -1.708 1.416 1.00 0.00 N ATOM 44 CA PRO A 24 -17.493 -1.556 1.055 1.00 0.00 C ATOM 45 C PRO A 24 -16.570 -2.238 2.035 1.00 0.00 C ATOM 46 O PRO A 24 -17.003 -2.756 3.064 1.00 0.00 O ATOM 47 CB PRO A 24 -17.275 -0.038 1.132 1.00 0.00 C ATOM 48 CG PRO A 24 -18.620 0.536 0.984 1.00 0.00 C ATOM 49 CD PRO A 24 -19.491 -0.407 1.728 1.00 0.00 C ATOM 0 HA PRO A 24 -17.278 -2.000 0.083 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -16.823 0.250 2.081 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.607 0.307 0.343 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -18.673 1.542 1.399 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -18.911 0.608 -0.064 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -19.485 -0.205 2.799 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -20.528 -0.347 1.398 1.00 0.00 H new ATOM 57 N ASP A 25 -15.287 -2.171 1.740 1.00 0.00 N ATOM 58 CA ASP A 25 -14.287 -2.711 2.621 1.00 0.00 C ATOM 59 C ASP A 25 -14.320 -1.907 3.902 1.00 0.00 C ATOM 60 O ASP A 25 -13.848 -2.339 4.954 1.00 0.00 O ATOM 61 CB ASP A 25 -12.926 -2.596 1.955 1.00 0.00 C ATOM 62 CG ASP A 25 -11.981 -3.715 2.347 1.00 0.00 C ATOM 63 OD1 ASP A 25 -12.446 -4.866 2.477 1.00 0.00 O ATOM 64 OD2 ASP A 25 -10.776 -3.439 2.525 1.00 0.00 O ATOM 0 H ASP A 25 -14.917 -1.744 0.891 1.00 0.00 H new ATOM 0 HA ASP A 25 -14.478 -3.762 2.839 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -13.055 -2.599 0.873 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -12.477 -1.639 2.220 1.00 0.00 H new ATOM 69 N LEU A 26 -14.881 -0.707 3.773 1.00 0.00 N ATOM 70 CA LEU A 26 -14.997 0.225 4.866 1.00 0.00 C ATOM 71 C LEU A 26 -13.618 0.719 5.282 1.00 0.00 C ATOM 72 O LEU A 26 -13.484 1.565 6.166 1.00 0.00 O ATOM 73 CB LEU A 26 -15.743 -0.405 6.044 1.00 0.00 C ATOM 74 CG LEU A 26 -17.100 0.228 6.357 1.00 0.00 C ATOM 75 CD1 LEU A 26 -17.760 -0.478 7.532 1.00 0.00 C ATOM 76 CD2 LEU A 26 -16.941 1.713 6.645 1.00 0.00 C ATOM 0 H LEU A 26 -15.268 -0.361 2.895 1.00 0.00 H new ATOM 0 HA LEU A 26 -15.580 1.084 4.533 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -15.891 -1.465 5.837 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.114 -0.339 6.932 1.00 0.00 H new ATOM 0 HG LEU A 26 -17.743 0.114 5.484 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -18.724 -0.014 7.740 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -17.909 -1.530 7.288 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -17.121 -0.397 8.411 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -17.916 2.147 6.866 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -16.281 1.849 7.502 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -16.512 2.209 5.774 1.00 0.00 H new ATOM 88 N SER A 27 -12.596 0.186 4.619 1.00 0.00 N ATOM 89 CA SER A 27 -11.225 0.563 4.887 1.00 0.00 C ATOM 90 C SER A 27 -10.392 0.589 3.607 1.00 0.00 C ATOM 91 O SER A 27 -9.167 0.687 3.670 1.00 0.00 O ATOM 92 CB SER A 27 -10.593 -0.388 5.890 1.00 0.00 C ATOM 93 OG SER A 27 -11.362 -0.466 7.078 1.00 0.00 O ATOM 0 H SER A 27 -12.701 -0.515 3.886 1.00 0.00 H new ATOM 0 HA SER A 27 -11.241 1.569 5.307 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.502 -1.380 5.447 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.584 -0.051 6.128 1.00 0.00 H new ATOM 0 HG SER A 27 -10.934 -1.086 7.705 1.00 0.00 H new ATOM 99 N GLU A 28 -11.044 0.519 2.442 1.00 0.00 N ATOM 100 CA GLU A 28 -10.320 0.557 1.179 1.00 0.00 C ATOM 101 C GLU A 28 -9.917 1.999 0.855 1.00 0.00 C ATOM 102 O GLU A 28 -10.010 2.463 -0.281 1.00 0.00 O ATOM 103 CB GLU A 28 -11.166 -0.033 0.050 1.00 0.00 C ATOM 104 CG GLU A 28 -10.968 -1.529 -0.133 1.00 0.00 C ATOM 105 CD GLU A 28 -9.828 -1.855 -1.077 1.00 0.00 C ATOM 106 OE1 GLU A 28 -9.819 -1.317 -2.204 1.00 0.00 O ATOM 107 OE2 GLU A 28 -8.945 -2.649 -0.690 1.00 0.00 O ATOM 0 H GLU A 28 -12.057 0.437 2.353 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.419 -0.049 1.273 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -12.219 0.165 0.253 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -10.920 0.475 -0.882 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.774 -1.987 0.837 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -11.889 -1.970 -0.515 1.00 0.00 H new ATOM 114 N ILE A 29 -9.452 2.669 1.895 1.00 0.00 N ATOM 115 CA ILE A 29 -8.980 4.045 1.877 1.00 0.00 C ATOM 116 C ILE A 29 -8.454 4.252 3.270 1.00 0.00 C ATOM 117 O ILE A 29 -8.816 5.165 4.013 1.00 0.00 O ATOM 118 CB ILE A 29 -10.081 5.072 1.543 1.00 0.00 C ATOM 119 CG1 ILE A 29 -11.390 4.696 2.239 1.00 0.00 C ATOM 120 CG2 ILE A 29 -10.281 5.164 0.038 1.00 0.00 C ATOM 121 CD1 ILE A 29 -12.155 5.889 2.771 1.00 0.00 C ATOM 0 H ILE A 29 -9.390 2.248 2.822 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.236 4.199 1.096 1.00 0.00 H new ATOM 0 HB ILE A 29 -9.767 6.050 1.908 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.022 4.152 1.537 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.172 4.017 3.063 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.061 5.893 -0.181 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.350 5.476 -0.434 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.576 4.189 -0.350 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -13.072 5.548 3.252 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -11.540 6.421 3.497 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.404 6.558 1.947 1.00 0.00 H new ATOM 133 N LYS A 30 -7.648 3.272 3.588 1.00 0.00 N ATOM 134 CA LYS A 30 -7.026 3.075 4.865 1.00 0.00 C ATOM 135 C LYS A 30 -6.080 1.905 4.687 1.00 0.00 C ATOM 136 O LYS A 30 -4.924 1.939 5.091 1.00 0.00 O ATOM 137 CB LYS A 30 -8.101 2.753 5.896 1.00 0.00 C ATOM 138 CG LYS A 30 -7.766 3.217 7.304 1.00 0.00 C ATOM 139 CD LYS A 30 -8.279 2.239 8.350 1.00 0.00 C ATOM 140 CE LYS A 30 -7.310 1.087 8.557 1.00 0.00 C ATOM 141 NZ LYS A 30 -6.370 1.347 9.682 1.00 0.00 N ATOM 0 H LYS A 30 -7.395 2.547 2.917 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.489 3.958 5.211 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.038 3.215 5.585 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.266 1.676 5.909 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -6.686 3.326 7.405 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.203 4.200 7.478 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.432 2.761 9.294 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.249 1.849 8.041 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.870 0.173 8.756 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.743 0.921 7.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.726 0.538 9.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.817 2.205 9.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.909 1.480 10.561 1.00 0.00 H new ATOM 155 N LYS A 31 -6.613 0.899 3.986 1.00 0.00 N ATOM 156 CA LYS A 31 -5.897 -0.291 3.609 1.00 0.00 C ATOM 157 C LYS A 31 -4.968 0.090 2.469 1.00 0.00 C ATOM 158 O LYS A 31 -3.762 -0.133 2.521 1.00 0.00 O ATOM 159 CB LYS A 31 -6.898 -1.346 3.129 1.00 0.00 C ATOM 160 CG LYS A 31 -6.361 -2.765 3.154 1.00 0.00 C ATOM 161 CD LYS A 31 -5.482 -3.042 1.944 1.00 0.00 C ATOM 162 CE LYS A 31 -6.205 -2.742 0.639 1.00 0.00 C ATOM 163 NZ LYS A 31 -5.512 -3.346 -0.532 1.00 0.00 N ATOM 0 H LYS A 31 -7.581 0.905 3.664 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.332 -0.698 4.448 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.790 -1.295 3.753 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.206 -1.103 2.112 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.788 -2.924 4.067 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.192 -3.471 3.173 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.578 -2.437 2.006 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.168 -4.086 1.954 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.225 -3.123 0.693 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.275 -1.663 0.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.172 -3.404 -1.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.698 -2.755 -0.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.182 -4.301 -0.285 1.00 0.00 H new ATOM 177 N GLU A 32 -5.562 0.734 1.463 1.00 0.00 N ATOM 178 CA GLU A 32 -4.818 1.240 0.312 1.00 0.00 C ATOM 179 C GLU A 32 -3.851 2.296 0.804 1.00 0.00 C ATOM 180 O GLU A 32 -2.786 2.522 0.229 1.00 0.00 O ATOM 181 CB GLU A 32 -5.751 1.860 -0.730 1.00 0.00 C ATOM 182 CG GLU A 32 -7.166 1.351 -0.651 1.00 0.00 C ATOM 183 CD GLU A 32 -7.757 1.023 -2.008 1.00 0.00 C ATOM 184 OE1 GLU A 32 -7.512 -0.096 -2.507 1.00 0.00 O ATOM 185 OE2 GLU A 32 -8.466 1.883 -2.571 1.00 0.00 O ATOM 0 H GLU A 32 -6.565 0.918 1.424 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.292 0.411 -0.161 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.756 2.943 -0.603 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.356 1.657 -1.725 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -7.190 0.459 -0.026 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -7.788 2.100 -0.162 1.00 0.00 H new ATOM 192 N TYR A 33 -4.235 2.900 1.920 1.00 0.00 N ATOM 193 CA TYR A 33 -3.430 3.900 2.584 1.00 0.00 C ATOM 194 C TYR A 33 -2.417 3.171 3.421 1.00 0.00 C ATOM 195 O TYR A 33 -1.331 3.665 3.722 1.00 0.00 O ATOM 196 CB TYR A 33 -4.327 4.765 3.452 1.00 0.00 C ATOM 197 CG TYR A 33 -3.646 5.307 4.677 1.00 0.00 C ATOM 198 CD1 TYR A 33 -2.766 6.370 4.586 1.00 0.00 C ATOM 199 CD2 TYR A 33 -3.884 4.748 5.920 1.00 0.00 C ATOM 200 CE1 TYR A 33 -2.135 6.870 5.709 1.00 0.00 C ATOM 201 CE2 TYR A 33 -3.262 5.239 7.052 1.00 0.00 C ATOM 202 CZ TYR A 33 -2.388 6.301 6.942 1.00 0.00 C ATOM 203 OH TYR A 33 -1.764 6.794 8.065 1.00 0.00 O ATOM 0 H TYR A 33 -5.120 2.705 2.388 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.924 4.549 1.869 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.699 5.598 2.856 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.194 4.180 3.759 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.569 6.816 3.622 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.566 3.915 6.007 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.449 7.700 5.623 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.459 4.794 8.016 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.052 6.283 8.850 1.00 0.00 H new ATOM 213 N ASN A 34 -2.809 1.967 3.766 1.00 0.00 N ATOM 214 CA ASN A 34 -2.002 1.088 4.538 1.00 0.00 C ATOM 215 C ASN A 34 -1.048 0.342 3.639 1.00 0.00 C ATOM 216 O ASN A 34 -0.104 -0.299 4.099 1.00 0.00 O ATOM 217 CB ASN A 34 -2.890 0.101 5.265 1.00 0.00 C ATOM 218 CG ASN A 34 -2.353 -0.284 6.629 1.00 0.00 C ATOM 219 OD1 ASN A 34 -1.317 -0.941 6.739 1.00 0.00 O ATOM 220 ND2 ASN A 34 -3.056 0.125 7.679 1.00 0.00 N ATOM 0 H ASN A 34 -3.715 1.576 3.508 1.00 0.00 H new ATOM 0 HA ASN A 34 -1.429 1.668 5.261 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.885 0.532 5.380 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.000 -0.797 4.657 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.743 -0.103 8.623 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.909 0.667 7.542 1.00 0.00 H new ATOM 227 N VAL A 35 -1.323 0.413 2.351 1.00 0.00 N ATOM 228 CA VAL A 35 -0.513 -0.272 1.381 1.00 0.00 C ATOM 229 C VAL A 35 0.374 0.680 0.603 1.00 0.00 C ATOM 230 O VAL A 35 1.467 0.320 0.198 1.00 0.00 O ATOM 231 CB VAL A 35 -1.369 -1.077 0.391 1.00 0.00 C ATOM 232 CG1 VAL A 35 -0.490 -1.856 -0.577 1.00 0.00 C ATOM 233 CG2 VAL A 35 -2.317 -2.009 1.128 1.00 0.00 C ATOM 0 H VAL A 35 -2.103 0.940 1.959 1.00 0.00 H new ATOM 0 HA VAL A 35 0.118 -0.956 1.949 1.00 0.00 H new ATOM 0 HB VAL A 35 -1.968 -0.373 -0.187 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.119 -2.418 -1.268 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.136 -1.163 -1.138 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.143 -2.546 -0.019 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.912 -2.568 0.406 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.742 -2.704 1.740 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.978 -1.424 1.768 1.00 0.00 H new ATOM 243 N LYS A 36 -0.106 1.889 0.400 1.00 0.00 N ATOM 244 CA LYS A 36 0.632 2.896 -0.325 1.00 0.00 C ATOM 245 C LYS A 36 1.967 3.148 0.338 1.00 0.00 C ATOM 246 O LYS A 36 2.947 3.517 -0.304 1.00 0.00 O ATOM 247 CB LYS A 36 -0.161 4.186 -0.371 1.00 0.00 C ATOM 248 CG LYS A 36 -0.625 4.636 0.998 1.00 0.00 C ATOM 249 CD LYS A 36 0.422 5.489 1.695 1.00 0.00 C ATOM 250 CE LYS A 36 0.026 6.957 1.712 1.00 0.00 C ATOM 251 NZ LYS A 36 0.347 7.605 3.014 1.00 0.00 N ATOM 0 H LYS A 36 -1.019 2.199 0.734 1.00 0.00 H new ATOM 0 HA LYS A 36 0.801 2.538 -1.341 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.452 4.969 -0.818 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -1.028 4.052 -1.018 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.550 5.204 0.900 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.850 3.763 1.611 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.558 5.136 2.717 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.381 5.376 1.189 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.543 7.482 0.908 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.042 7.047 1.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.420 8.634 2.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.406 7.397 3.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.252 7.237 3.371 1.00 0.00 H new ATOM 265 N GLU A 37 1.976 2.929 1.638 1.00 0.00 N ATOM 266 CA GLU A 37 3.170 3.106 2.449 1.00 0.00 C ATOM 267 C GLU A 37 4.085 1.902 2.282 1.00 0.00 C ATOM 268 O GLU A 37 5.296 1.978 2.491 1.00 0.00 O ATOM 269 CB GLU A 37 2.796 3.286 3.922 1.00 0.00 C ATOM 270 CG GLU A 37 2.100 2.078 4.525 1.00 0.00 C ATOM 271 CD GLU A 37 1.230 2.441 5.713 1.00 0.00 C ATOM 272 OE1 GLU A 37 0.766 3.599 5.777 1.00 0.00 O ATOM 273 OE2 GLU A 37 1.012 1.567 6.578 1.00 0.00 O ATOM 0 H GLU A 37 1.157 2.623 2.164 1.00 0.00 H new ATOM 0 HA GLU A 37 3.693 4.003 2.116 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.699 3.498 4.494 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.146 4.156 4.019 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.486 1.598 3.763 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.849 1.349 4.836 1.00 0.00 H new ATOM 280 N LYS A 38 3.474 0.794 1.889 1.00 0.00 N ATOM 281 CA LYS A 38 4.160 -0.452 1.661 1.00 0.00 C ATOM 282 C LYS A 38 4.404 -0.639 0.198 1.00 0.00 C ATOM 283 O LYS A 38 5.395 -1.221 -0.208 1.00 0.00 O ATOM 284 CB LYS A 38 3.313 -1.590 2.184 1.00 0.00 C ATOM 285 CG LYS A 38 3.885 -2.963 1.896 1.00 0.00 C ATOM 286 CD LYS A 38 2.894 -4.057 2.250 1.00 0.00 C ATOM 287 CE LYS A 38 3.584 -5.249 2.892 1.00 0.00 C ATOM 288 NZ LYS A 38 4.368 -4.856 4.095 1.00 0.00 N ATOM 0 H LYS A 38 2.470 0.743 1.719 1.00 0.00 H new ATOM 0 HA LYS A 38 5.118 -0.438 2.181 1.00 0.00 H new ATOM 0 HB2 LYS A 38 3.193 -1.476 3.261 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.318 -1.522 1.744 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.149 -3.036 0.841 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.804 -3.103 2.465 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.141 -3.661 2.932 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.370 -4.380 1.350 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.838 -5.993 3.172 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.246 -5.720 2.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.364 -5.637 4.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.348 -4.644 3.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.941 -4.012 4.527 1.00 0.00 H new ATOM 302 N ASP A 39 3.506 -0.097 -0.582 1.00 0.00 N ATOM 303 CA ASP A 39 3.630 -0.162 -2.022 1.00 0.00 C ATOM 304 C ASP A 39 4.623 0.889 -2.471 1.00 0.00 C ATOM 305 O ASP A 39 4.772 1.167 -3.661 1.00 0.00 O ATOM 306 CB ASP A 39 2.280 0.057 -2.684 1.00 0.00 C ATOM 307 CG ASP A 39 2.095 -0.793 -3.926 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.744 -1.856 -4.020 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.302 -0.395 -4.805 1.00 0.00 O ATOM 0 H ASP A 39 2.678 0.396 -0.248 1.00 0.00 H new ATOM 0 HA ASP A 39 3.986 -1.149 -2.316 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.488 -0.172 -1.971 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.176 1.109 -2.949 1.00 0.00 H new ATOM 314 N GLN A 40 5.289 1.482 -1.487 1.00 0.00 N ATOM 315 CA GLN A 40 6.256 2.516 -1.734 1.00 0.00 C ATOM 316 C GLN A 40 7.630 2.170 -1.157 1.00 0.00 C ATOM 317 O GLN A 40 8.653 2.631 -1.662 1.00 0.00 O ATOM 318 CB GLN A 40 5.739 3.829 -1.160 1.00 0.00 C ATOM 319 CG GLN A 40 5.784 3.904 0.357 1.00 0.00 C ATOM 320 CD GLN A 40 6.456 5.166 0.860 1.00 0.00 C ATOM 321 OE1 GLN A 40 6.513 6.175 0.158 1.00 0.00 O ATOM 322 NE2 GLN A 40 6.972 5.114 2.083 1.00 0.00 N ATOM 0 H GLN A 40 5.166 1.252 -0.501 1.00 0.00 H new ATOM 0 HA GLN A 40 6.389 2.613 -2.811 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.327 4.649 -1.571 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.711 3.977 -1.490 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.768 3.857 0.749 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.316 3.035 0.744 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.902 4.256 2.630 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.438 5.932 2.475 1.00 0.00 H new ATOM 331 N VAL A 41 7.654 1.360 -0.099 1.00 0.00 N ATOM 332 CA VAL A 41 8.912 0.972 0.525 1.00 0.00 C ATOM 333 C VAL A 41 9.558 -0.187 -0.211 1.00 0.00 C ATOM 334 O VAL A 41 10.746 -0.140 -0.529 1.00 0.00 O ATOM 335 CB VAL A 41 8.729 0.615 2.006 1.00 0.00 C ATOM 336 CG1 VAL A 41 10.054 0.209 2.636 1.00 0.00 C ATOM 337 CG2 VAL A 41 8.104 1.777 2.763 1.00 0.00 C ATOM 0 H VAL A 41 6.822 0.964 0.339 1.00 0.00 H new ATOM 0 HA VAL A 41 9.572 1.837 0.464 1.00 0.00 H new ATOM 0 HB VAL A 41 8.053 -0.238 2.069 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.897 -0.039 3.686 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.454 -0.660 2.114 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.761 1.035 2.560 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.982 1.505 3.811 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.752 2.651 2.688 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.130 2.009 2.333 1.00 0.00 H new ATOM 347 N GLU A 42 8.772 -1.218 -0.497 1.00 0.00 N ATOM 348 CA GLU A 42 9.287 -2.383 -1.230 1.00 0.00 C ATOM 349 C GLU A 42 10.159 -1.905 -2.387 1.00 0.00 C ATOM 350 O GLU A 42 11.147 -2.543 -2.751 1.00 0.00 O ATOM 351 CB GLU A 42 8.167 -3.296 -1.776 1.00 0.00 C ATOM 352 CG GLU A 42 6.740 -2.847 -1.483 1.00 0.00 C ATOM 353 CD GLU A 42 5.718 -3.586 -2.324 1.00 0.00 C ATOM 354 OE1 GLU A 42 5.735 -3.420 -3.561 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.901 -4.333 -1.745 1.00 0.00 O ATOM 0 H GLU A 42 7.787 -1.278 -0.239 1.00 0.00 H new ATOM 0 HA GLU A 42 9.868 -2.976 -0.524 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.287 -3.379 -2.856 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.305 -4.295 -1.362 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.521 -3.006 -0.427 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.653 -1.776 -1.668 1.00 0.00 H new ATOM 362 N ASP A 43 9.786 -0.752 -2.938 1.00 0.00 N ATOM 363 CA ASP A 43 10.521 -0.136 -4.031 1.00 0.00 C ATOM 364 C ASP A 43 11.947 0.130 -3.621 1.00 0.00 C ATOM 365 O ASP A 43 12.896 -0.222 -4.317 1.00 0.00 O ATOM 366 CB ASP A 43 9.859 1.183 -4.418 1.00 0.00 C ATOM 367 CG ASP A 43 9.101 1.096 -5.728 1.00 0.00 C ATOM 368 OD1 ASP A 43 8.339 0.124 -5.910 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.270 2.002 -6.572 1.00 0.00 O ATOM 0 H ASP A 43 8.967 -0.223 -2.638 1.00 0.00 H new ATOM 0 HA ASP A 43 10.514 -0.818 -4.881 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.174 1.487 -3.626 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.621 1.958 -4.495 1.00 0.00 H new ATOM 374 N LEU A 44 12.086 0.772 -2.486 1.00 0.00 N ATOM 375 CA LEU A 44 13.387 1.114 -1.977 1.00 0.00 C ATOM 376 C LEU A 44 14.176 -0.109 -1.525 1.00 0.00 C ATOM 377 O LEU A 44 15.188 0.002 -0.832 1.00 0.00 O ATOM 378 CB LEU A 44 13.275 2.159 -0.881 1.00 0.00 C ATOM 379 CG LEU A 44 13.181 3.575 -1.434 1.00 0.00 C ATOM 380 CD1 LEU A 44 11.882 4.240 -1.005 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.381 4.407 -1.003 1.00 0.00 C ATOM 0 H LEU A 44 11.308 1.068 -1.897 1.00 0.00 H new ATOM 0 HA LEU A 44 13.956 1.549 -2.798 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.395 1.950 -0.273 1.00 0.00 H new ATOM 0 HB3 LEU A 44 14.141 2.086 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 44 13.186 3.512 -2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.839 5.250 -1.412 1.00 0.00 H new ATOM 0 HD12 LEU A 44 11.037 3.662 -1.378 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.839 4.286 0.083 1.00 0.00 H new ATOM 0 HD21 LEU A 44 14.291 5.414 -1.410 1.00 0.00 H new ATOM 0 HD22 LEU A 44 14.417 4.458 0.085 1.00 0.00 H new ATOM 0 HD23 LEU A 44 15.296 3.946 -1.375 1.00 0.00 H new ATOM 393 N ASN A 45 13.724 -1.262 -1.974 1.00 0.00 N ATOM 394 CA ASN A 45 14.377 -2.525 -1.694 1.00 0.00 C ATOM 395 C ASN A 45 14.466 -3.327 -2.989 1.00 0.00 C ATOM 396 O ASN A 45 15.430 -4.054 -3.227 1.00 0.00 O ATOM 397 CB ASN A 45 13.610 -3.305 -0.627 1.00 0.00 C ATOM 398 CG ASN A 45 14.422 -4.447 -0.047 1.00 0.00 C ATOM 399 OD1 ASN A 45 15.048 -4.307 1.004 1.00 0.00 O ATOM 400 ND2 ASN A 45 14.416 -5.585 -0.731 1.00 0.00 N ATOM 0 H ASN A 45 12.886 -1.350 -2.549 1.00 0.00 H new ATOM 0 HA ASN A 45 15.380 -2.341 -1.309 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.318 -2.627 0.175 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.691 -3.700 -1.060 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.944 -6.388 -0.390 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.883 -5.656 -1.598 1.00 0.00 H new ATOM 407 N LEU A 46 13.454 -3.147 -3.836 1.00 0.00 N ATOM 408 CA LEU A 46 13.390 -3.797 -5.134 1.00 0.00 C ATOM 409 C LEU A 46 13.165 -2.733 -6.196 1.00 0.00 C ATOM 410 O LEU A 46 12.320 -2.870 -7.080 1.00 0.00 O ATOM 411 CB LEU A 46 12.264 -4.826 -5.167 1.00 0.00 C ATOM 412 CG LEU A 46 12.666 -6.244 -4.757 1.00 0.00 C ATOM 413 CD1 LEU A 46 11.530 -6.927 -4.011 1.00 0.00 C ATOM 414 CD2 LEU A 46 13.069 -7.057 -5.978 1.00 0.00 C ATOM 0 H LEU A 46 12.656 -2.544 -3.636 1.00 0.00 H new ATOM 0 HA LEU A 46 14.325 -4.322 -5.326 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.464 -4.487 -4.508 1.00 0.00 H new ATOM 0 HB3 LEU A 46 11.853 -4.859 -6.176 1.00 0.00 H new ATOM 0 HG LEU A 46 13.524 -6.179 -4.088 1.00 0.00 H new ATOM 0 HD11 LEU A 46 11.835 -7.934 -3.728 1.00 0.00 H new ATOM 0 HD12 LEU A 46 11.288 -6.356 -3.115 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.652 -6.981 -4.655 1.00 0.00 H new ATOM 0 HD21 LEU A 46 13.352 -8.063 -5.668 1.00 0.00 H new ATOM 0 HD22 LEU A 46 12.229 -7.113 -6.671 1.00 0.00 H new ATOM 0 HD23 LEU A 46 13.915 -6.578 -6.471 1.00 0.00 H new ATOM 426 N ASP A 47 13.939 -1.666 -6.071 1.00 0.00 N ATOM 427 CA ASP A 47 13.874 -0.529 -6.973 1.00 0.00 C ATOM 428 C ASP A 47 14.845 0.571 -6.548 1.00 0.00 C ATOM 429 O ASP A 47 15.283 1.374 -7.365 1.00 0.00 O ATOM 430 CB ASP A 47 12.463 0.046 -7.024 1.00 0.00 C ATOM 431 CG ASP A 47 11.650 -0.491 -8.186 1.00 0.00 C ATOM 432 OD1 ASP A 47 12.213 -1.245 -9.008 1.00 0.00 O ATOM 433 OD2 ASP A 47 10.450 -0.158 -8.275 1.00 0.00 O ATOM 0 H ASP A 47 14.636 -1.565 -5.333 1.00 0.00 H new ATOM 0 HA ASP A 47 14.154 -0.889 -7.963 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.949 -0.183 -6.091 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.521 1.132 -7.098 1.00 0.00 H new ATOM 438 N SER A 48 15.178 0.619 -5.269 1.00 0.00 N ATOM 439 CA SER A 48 16.107 1.630 -4.789 1.00 0.00 C ATOM 440 C SER A 48 17.535 1.166 -5.025 1.00 0.00 C ATOM 441 O SER A 48 18.442 1.976 -5.204 1.00 0.00 O ATOM 442 CB SER A 48 15.924 1.920 -3.302 1.00 0.00 C ATOM 443 OG SER A 48 17.072 2.548 -2.759 1.00 0.00 O ATOM 0 H SER A 48 14.826 -0.018 -4.554 1.00 0.00 H new ATOM 0 HA SER A 48 15.902 2.547 -5.342 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.053 2.560 -3.158 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.728 0.990 -2.768 1.00 0.00 H new ATOM 0 HG SER A 48 16.996 2.580 -1.782 1.00 0.00 H new ATOM 449 N LEU A 49 17.728 -0.151 -5.013 1.00 0.00 N ATOM 450 CA LEU A 49 19.054 -0.721 -5.220 1.00 0.00 C ATOM 451 C LEU A 49 19.193 -1.294 -6.623 1.00 0.00 C ATOM 452 O LEU A 49 20.121 -2.047 -6.920 1.00 0.00 O ATOM 453 CB LEU A 49 19.347 -1.793 -4.170 1.00 0.00 C ATOM 454 CG LEU A 49 18.650 -3.134 -4.407 1.00 0.00 C ATOM 455 CD1 LEU A 49 19.594 -4.113 -5.087 1.00 0.00 C ATOM 456 CD2 LEU A 49 18.136 -3.710 -3.096 1.00 0.00 C ATOM 0 H LEU A 49 16.989 -0.837 -4.863 1.00 0.00 H new ATOM 0 HA LEU A 49 19.785 0.080 -5.111 1.00 0.00 H new ATOM 0 HB2 LEU A 49 20.423 -1.961 -4.134 1.00 0.00 H new ATOM 0 HB3 LEU A 49 19.051 -1.414 -3.192 1.00 0.00 H new ATOM 0 HG LEU A 49 17.797 -2.966 -5.065 1.00 0.00 H new ATOM 0 HD11 LEU A 49 19.081 -5.061 -5.248 1.00 0.00 H new ATOM 0 HD12 LEU A 49 19.912 -3.705 -6.047 1.00 0.00 H new ATOM 0 HD13 LEU A 49 20.467 -4.275 -4.455 1.00 0.00 H new ATOM 0 HD21 LEU A 49 17.644 -4.664 -3.286 1.00 0.00 H new ATOM 0 HD22 LEU A 49 18.972 -3.863 -2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 49 17.424 -3.017 -2.648 1.00 0.00 H new ATOM 468 N TRP A 50 18.274 -0.898 -7.477 1.00 0.00 N ATOM 469 CA TRP A 50 18.263 -1.315 -8.871 1.00 0.00 C ATOM 470 C TRP A 50 18.450 -0.080 -9.753 1.00 0.00 C ATOM 471 O TRP A 50 18.554 -0.162 -10.977 1.00 0.00 O ATOM 472 CB TRP A 50 16.935 -2.028 -9.180 1.00 0.00 C ATOM 473 CG TRP A 50 15.878 -1.114 -9.695 1.00 0.00 C ATOM 474 CD1 TRP A 50 15.778 0.192 -9.399 1.00 0.00 C ATOM 475 CD2 TRP A 50 14.785 -1.425 -10.563 1.00 0.00 C ATOM 476 NE1 TRP A 50 14.695 0.748 -10.036 1.00 0.00 N ATOM 477 CE2 TRP A 50 14.065 -0.231 -10.761 1.00 0.00 C ATOM 478 CE3 TRP A 50 14.347 -2.589 -11.195 1.00 0.00 C ATOM 479 CZ2 TRP A 50 12.931 -0.170 -11.566 1.00 0.00 C ATOM 480 CZ3 TRP A 50 13.221 -2.529 -11.994 1.00 0.00 C ATOM 481 CH2 TRP A 50 12.524 -1.327 -12.175 1.00 0.00 C ATOM 0 H TRP A 50 17.507 -0.274 -7.227 1.00 0.00 H new ATOM 0 HA TRP A 50 19.075 -2.014 -9.071 1.00 0.00 H new ATOM 0 HB2 TRP A 50 17.115 -2.813 -9.914 1.00 0.00 H new ATOM 0 HB3 TRP A 50 16.574 -2.515 -8.274 1.00 0.00 H new ATOM 0 HD1 TRP A 50 16.454 0.730 -8.751 1.00 0.00 H new ATOM 0 HE1 TRP A 50 14.408 1.725 -9.979 1.00 0.00 H new ATOM 0 HE3 TRP A 50 14.878 -3.520 -11.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 12.392 0.756 -11.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 12.872 -3.424 -12.487 1.00 0.00 H new ATOM 0 HH2 TRP A 50 11.649 -1.313 -12.807 1.00 0.00 H new ATOM 492 N GLU A 51 18.446 1.065 -9.079 1.00 0.00 N ATOM 493 CA GLU A 51 18.564 2.370 -9.690 1.00 0.00 C ATOM 494 C GLU A 51 20.013 2.694 -10.045 1.00 0.00 C ATOM 495 O GLU A 51 20.920 2.116 -9.410 1.00 0.00 O ATOM 496 CB GLU A 51 18.008 3.381 -8.687 1.00 0.00 C ATOM 497 CG GLU A 51 18.829 3.457 -7.415 1.00 0.00 C ATOM 498 CD GLU A 51 19.982 4.438 -7.516 1.00 0.00 C ATOM 499 OE1 GLU A 51 20.173 5.022 -8.603 1.00 0.00 O ATOM 500 OE2 GLU A 51 20.695 4.621 -6.507 1.00 0.00 O ATOM 501 OXT GLU A 51 20.228 3.522 -10.955 1.00 0.00 O ATOM 0 H GLU A 51 18.358 1.104 -8.064 1.00 0.00 H new ATOM 0 HA GLU A 51 18.007 2.402 -10.626 1.00 0.00 H new ATOM 0 HB2 GLU A 51 17.974 4.366 -9.152 1.00 0.00 H new ATOM 0 HB3 GLU A 51 16.982 3.111 -8.437 1.00 0.00 H new ATOM 0 HG2 GLU A 51 18.182 3.748 -6.587 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.220 2.467 -7.181 1.00 0.00 H new TER 508 GLU A 51