USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=4 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 -133:sc= -0.831! 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= -0.187 K(o=-0.19,f=-1.6!) 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= -0.292 K(o=-0.29,f=-2.3!) USER MOD Single : A 45 ASN : amide:sc= -0.0922 X(o=-0.092,f=-0.39) USER MOD Single : A 48 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 22 -23.513 -6.656 -0.570 1.00 0.00 N ATOM 2 CA LEU A 22 -22.433 -6.720 0.451 1.00 0.00 C ATOM 3 C LEU A 22 -21.965 -5.320 0.842 1.00 0.00 C ATOM 4 O LEU A 22 -22.635 -4.329 0.550 1.00 0.00 O ATOM 5 CB LEU A 22 -21.264 -7.526 -0.121 1.00 0.00 C ATOM 6 CG LEU A 22 -21.654 -8.834 -0.816 1.00 0.00 C ATOM 7 CD1 LEU A 22 -20.817 -9.046 -2.068 1.00 0.00 C ATOM 8 CD2 LEU A 22 -21.497 -10.010 0.137 1.00 0.00 C ATOM 0 HA LEU A 22 -22.817 -7.204 1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -20.726 -6.901 -0.834 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -20.571 -7.756 0.688 1.00 0.00 H new ATOM 0 HG LEU A 22 -22.701 -8.767 -1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -21.109 -9.980 -2.547 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -20.979 -8.218 -2.758 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -19.762 -9.092 -1.797 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -21.778 -10.931 -0.373 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -20.459 -10.078 0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -22.141 -9.864 1.004 1.00 0.00 H new ATOM 22 N TYR A 23 -20.810 -5.242 1.499 1.00 0.00 N ATOM 23 CA TYR A 23 -20.259 -3.951 1.920 1.00 0.00 C ATOM 24 C TYR A 23 -18.811 -3.795 1.469 1.00 0.00 C ATOM 25 O TYR A 23 -18.162 -4.767 1.081 1.00 0.00 O ATOM 26 CB TYR A 23 -20.331 -3.792 3.442 1.00 0.00 C ATOM 27 CG TYR A 23 -21.626 -4.285 4.047 1.00 0.00 C ATOM 28 CD1 TYR A 23 -22.853 -3.856 3.555 1.00 0.00 C ATOM 29 CD2 TYR A 23 -21.622 -5.180 5.109 1.00 0.00 C ATOM 30 CE1 TYR A 23 -24.038 -4.304 4.106 1.00 0.00 C ATOM 31 CE2 TYR A 23 -22.804 -5.633 5.665 1.00 0.00 C ATOM 32 CZ TYR A 23 -24.008 -5.192 5.160 1.00 0.00 C ATOM 33 OH TYR A 23 -25.187 -5.641 5.711 1.00 0.00 O ATOM 0 H TYR A 23 -20.239 -6.049 1.751 1.00 0.00 H new ATOM 0 HA TYR A 23 -20.864 -3.176 1.449 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -19.500 -4.334 3.894 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -20.200 -2.740 3.695 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -22.881 -3.161 2.729 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -20.680 -5.528 5.507 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -24.983 -3.960 3.713 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -22.784 -6.329 6.491 1.00 0.00 H new ATOM 0 HH TYR A 23 -24.990 -6.262 6.443 1.00 0.00 H new ATOM 43 N PRO A 24 -18.279 -2.562 1.530 1.00 0.00 N ATOM 44 CA PRO A 24 -16.907 -2.262 1.150 1.00 0.00 C ATOM 45 C PRO A 24 -15.919 -2.917 2.082 1.00 0.00 C ATOM 46 O PRO A 24 -16.301 -3.641 3.001 1.00 0.00 O ATOM 47 CB PRO A 24 -16.829 -0.736 1.316 1.00 0.00 C ATOM 48 CG PRO A 24 -18.226 -0.284 1.266 1.00 0.00 C ATOM 49 CD PRO A 24 -18.959 -1.349 1.990 1.00 0.00 C ATOM 0 HA PRO A 24 -16.667 -2.619 0.149 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -16.358 -0.464 2.261 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.237 -0.281 0.522 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -18.351 0.687 1.745 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -18.578 -0.181 0.240 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.889 -1.228 3.071 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -20.019 -1.357 1.738 1.00 0.00 H new ATOM 57 N ASP A 25 -14.652 -2.604 1.888 1.00 0.00 N ATOM 58 CA ASP A 25 -13.631 -3.104 2.760 1.00 0.00 C ATOM 59 C ASP A 25 -13.725 -2.332 4.061 1.00 0.00 C ATOM 60 O ASP A 25 -13.031 -2.618 5.036 1.00 0.00 O ATOM 61 CB ASP A 25 -12.274 -2.902 2.103 1.00 0.00 C ATOM 62 CG ASP A 25 -11.266 -3.963 2.500 1.00 0.00 C ATOM 63 OD1 ASP A 25 -11.627 -5.159 2.485 1.00 0.00 O ATOM 64 OD2 ASP A 25 -10.117 -3.598 2.825 1.00 0.00 O ATOM 0 H ASP A 25 -14.315 -2.006 1.133 1.00 0.00 H new ATOM 0 HA ASP A 25 -13.757 -4.169 2.956 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -12.395 -2.909 1.020 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -11.887 -1.920 2.374 1.00 0.00 H new ATOM 69 N LEU A 26 -14.584 -1.309 4.029 1.00 0.00 N ATOM 70 CA LEU A 26 -14.793 -0.422 5.146 1.00 0.00 C ATOM 71 C LEU A 26 -13.494 0.316 5.444 1.00 0.00 C ATOM 72 O LEU A 26 -13.400 1.103 6.386 1.00 0.00 O ATOM 73 CB LEU A 26 -15.311 -1.182 6.369 1.00 0.00 C ATOM 74 CG LEU A 26 -16.177 -2.407 6.056 1.00 0.00 C ATOM 75 CD1 LEU A 26 -15.355 -3.685 6.149 1.00 0.00 C ATOM 76 CD2 LEU A 26 -17.370 -2.469 6.999 1.00 0.00 C ATOM 0 H LEU A 26 -15.153 -1.083 3.213 1.00 0.00 H new ATOM 0 HA LEU A 26 -15.560 0.309 4.890 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.457 -1.503 6.966 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.891 -0.495 6.985 1.00 0.00 H new ATOM 0 HG LEU A 26 -16.548 -2.314 5.035 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.989 -4.543 5.923 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -14.534 -3.642 5.433 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.953 -3.786 7.157 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -17.975 -3.345 6.763 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -17.017 -2.538 8.028 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -17.974 -1.569 6.882 1.00 0.00 H new ATOM 88 N SER A 27 -12.500 0.050 4.598 1.00 0.00 N ATOM 89 CA SER A 27 -11.199 0.657 4.691 1.00 0.00 C ATOM 90 C SER A 27 -10.957 1.544 3.475 1.00 0.00 C ATOM 91 O SER A 27 -11.004 2.766 3.581 1.00 0.00 O ATOM 92 CB SER A 27 -10.137 -0.435 4.775 1.00 0.00 C ATOM 93 OG SER A 27 -10.071 -1.181 3.571 1.00 0.00 O ATOM 0 H SER A 27 -12.590 -0.605 3.821 1.00 0.00 H new ATOM 0 HA SER A 27 -11.144 1.274 5.588 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.165 0.014 4.981 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.363 -1.102 5.607 1.00 0.00 H new ATOM 0 HG SER A 27 -10.065 -2.139 3.779 1.00 0.00 H new ATOM 99 N GLU A 28 -10.719 0.901 2.320 1.00 0.00 N ATOM 100 CA GLU A 28 -10.467 1.574 1.024 1.00 0.00 C ATOM 101 C GLU A 28 -10.100 3.074 1.143 1.00 0.00 C ATOM 102 O GLU A 28 -10.421 3.881 0.270 1.00 0.00 O ATOM 103 CB GLU A 28 -11.699 1.433 0.144 1.00 0.00 C ATOM 104 CG GLU A 28 -12.961 1.874 0.858 1.00 0.00 C ATOM 105 CD GLU A 28 -13.792 2.844 0.040 1.00 0.00 C ATOM 106 OE1 GLU A 28 -13.276 3.930 -0.297 1.00 0.00 O ATOM 107 OE2 GLU A 28 -14.958 2.516 -0.264 1.00 0.00 O ATOM 0 H GLU A 28 -10.695 -0.117 2.254 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.598 1.081 0.588 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.568 2.027 -0.761 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -11.804 0.394 -0.169 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -13.564 0.997 1.095 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -12.692 2.342 1.805 1.00 0.00 H new ATOM 114 N ILE A 29 -9.437 3.406 2.227 1.00 0.00 N ATOM 115 CA ILE A 29 -8.981 4.750 2.571 1.00 0.00 C ATOM 116 C ILE A 29 -8.487 4.599 3.984 1.00 0.00 C ATOM 117 O ILE A 29 -8.921 5.244 4.938 1.00 0.00 O ATOM 118 CB ILE A 29 -10.087 5.823 2.475 1.00 0.00 C ATOM 119 CG1 ILE A 29 -9.546 7.186 2.915 1.00 0.00 C ATOM 120 CG2 ILE A 29 -11.294 5.428 3.315 1.00 0.00 C ATOM 121 CD1 ILE A 29 -9.835 8.297 1.928 1.00 0.00 C ATOM 0 H ILE A 29 -9.184 2.716 2.935 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.221 5.104 1.875 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.407 5.897 1.436 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -9.980 7.446 3.880 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.468 7.111 3.060 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.062 6.198 3.233 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.692 4.479 2.956 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.993 5.324 4.358 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.423 9.234 2.304 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.377 8.059 0.968 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.913 8.399 1.801 1.00 0.00 H new ATOM 133 N LYS A 30 -7.620 3.621 4.044 1.00 0.00 N ATOM 134 CA LYS A 30 -7.001 3.109 5.230 1.00 0.00 C ATOM 135 C LYS A 30 -6.127 1.968 4.742 1.00 0.00 C ATOM 136 O LYS A 30 -4.964 1.844 5.103 1.00 0.00 O ATOM 137 CB LYS A 30 -8.073 2.615 6.199 1.00 0.00 C ATOM 138 CG LYS A 30 -7.735 2.847 7.662 1.00 0.00 C ATOM 139 CD LYS A 30 -8.970 2.745 8.542 1.00 0.00 C ATOM 140 CE LYS A 30 -9.569 4.114 8.821 1.00 0.00 C ATOM 141 NZ LYS A 30 -11.057 4.075 8.845 1.00 0.00 N ATOM 0 H LYS A 30 -7.310 3.131 3.205 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.419 3.858 5.767 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.014 3.115 5.970 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.231 1.549 6.038 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -6.995 2.115 7.986 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.283 3.832 7.780 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.714 2.113 8.056 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.708 2.262 9.484 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.200 4.483 9.778 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.237 4.818 8.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.426 5.028 9.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.411 3.747 7.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.375 3.423 9.590 1.00 0.00 H new ATOM 155 N LYS A 31 -6.730 1.204 3.821 1.00 0.00 N ATOM 156 CA LYS A 31 -6.105 0.116 3.113 1.00 0.00 C ATOM 157 C LYS A 31 -5.104 0.720 2.146 1.00 0.00 C ATOM 158 O LYS A 31 -3.916 0.414 2.172 1.00 0.00 O ATOM 159 CB LYS A 31 -7.183 -0.621 2.318 1.00 0.00 C ATOM 160 CG LYS A 31 -6.831 -2.053 1.977 1.00 0.00 C ATOM 161 CD LYS A 31 -7.057 -2.314 0.503 1.00 0.00 C ATOM 162 CE LYS A 31 -6.087 -1.517 -0.354 1.00 0.00 C ATOM 163 NZ LYS A 31 -6.523 -1.455 -1.776 1.00 0.00 N ATOM 0 H LYS A 31 -7.703 1.345 3.550 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.612 -0.574 3.798 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.110 -0.613 2.891 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.374 -0.076 1.394 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.790 -2.249 2.232 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.439 -2.735 2.571 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.938 -3.378 0.297 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -8.081 -2.051 0.238 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.999 -0.506 0.043 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.097 -1.969 -0.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.835 -0.903 -2.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.583 -2.418 -2.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.457 -1.000 -1.833 1.00 0.00 H new ATOM 177 N GLU A 32 -5.622 1.634 1.326 1.00 0.00 N ATOM 178 CA GLU A 32 -4.816 2.375 0.359 1.00 0.00 C ATOM 179 C GLU A 32 -3.799 3.198 1.117 1.00 0.00 C ATOM 180 O GLU A 32 -2.711 3.501 0.627 1.00 0.00 O ATOM 181 CB GLU A 32 -5.690 3.303 -0.486 1.00 0.00 C ATOM 182 CG GLU A 32 -7.125 2.854 -0.569 1.00 0.00 C ATOM 183 CD GLU A 32 -7.699 2.952 -1.969 1.00 0.00 C ATOM 184 OE1 GLU A 32 -6.929 2.794 -2.940 1.00 0.00 O ATOM 185 OE2 GLU A 32 -8.919 3.188 -2.095 1.00 0.00 O ATOM 0 H GLU A 32 -6.612 1.881 1.314 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.323 1.670 -0.310 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.654 4.308 -0.065 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.276 3.364 -1.493 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -7.197 1.822 -0.225 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -7.728 3.459 0.108 1.00 0.00 H new ATOM 192 N TYR A 33 -4.169 3.509 2.349 1.00 0.00 N ATOM 193 CA TYR A 33 -3.319 4.247 3.254 1.00 0.00 C ATOM 194 C TYR A 33 -2.375 3.261 3.884 1.00 0.00 C ATOM 195 O TYR A 33 -1.267 3.588 4.310 1.00 0.00 O ATOM 196 CB TYR A 33 -4.182 4.918 4.307 1.00 0.00 C ATOM 197 CG TYR A 33 -3.499 5.081 5.638 1.00 0.00 C ATOM 198 CD1 TYR A 33 -2.550 6.069 5.830 1.00 0.00 C ATOM 199 CD2 TYR A 33 -3.806 4.242 6.693 1.00 0.00 C ATOM 200 CE1 TYR A 33 -1.919 6.221 7.050 1.00 0.00 C ATOM 201 CE2 TYR A 33 -3.184 4.383 7.919 1.00 0.00 C ATOM 202 CZ TYR A 33 -2.240 5.375 8.093 1.00 0.00 C ATOM 203 OH TYR A 33 -1.616 5.522 9.310 1.00 0.00 O ATOM 0 H TYR A 33 -5.073 3.253 2.746 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.754 5.021 2.735 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.486 5.899 3.943 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.091 4.333 4.445 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.299 6.731 5.015 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.543 3.465 6.557 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.180 6.996 7.187 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.435 3.722 8.735 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.956 4.849 9.936 1.00 0.00 H new ATOM 213 N ASN A 34 -2.852 2.037 3.911 1.00 0.00 N ATOM 214 CA ASN A 34 -2.124 0.938 4.445 1.00 0.00 C ATOM 215 C ASN A 34 -1.222 0.347 3.392 1.00 0.00 C ATOM 216 O ASN A 34 -0.335 -0.454 3.686 1.00 0.00 O ATOM 217 CB ASN A 34 -3.097 -0.119 4.927 1.00 0.00 C ATOM 218 CG ASN A 34 -2.615 -0.847 6.166 1.00 0.00 C ATOM 219 OD1 ASN A 34 -1.876 -0.290 6.979 1.00 0.00 O ATOM 220 ND2 ASN A 34 -3.030 -2.099 6.316 1.00 0.00 N ATOM 0 H ASN A 34 -3.774 1.786 3.553 1.00 0.00 H new ATOM 0 HA ASN A 34 -1.513 1.287 5.277 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -4.058 0.349 5.138 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.264 -0.843 4.129 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.737 -2.639 7.130 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.642 -2.521 5.617 1.00 0.00 H new ATOM 227 N VAL A 35 -1.478 0.729 2.157 1.00 0.00 N ATOM 228 CA VAL A 35 -0.715 0.219 1.051 1.00 0.00 C ATOM 229 C VAL A 35 0.237 1.259 0.488 1.00 0.00 C ATOM 230 O VAL A 35 1.305 0.928 -0.001 1.00 0.00 O ATOM 231 CB VAL A 35 -1.624 -0.294 -0.076 1.00 0.00 C ATOM 232 CG1 VAL A 35 -0.802 -0.936 -1.187 1.00 0.00 C ATOM 233 CG2 VAL A 35 -2.658 -1.270 0.468 1.00 0.00 C ATOM 0 H VAL A 35 -2.210 1.391 1.901 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.131 -0.613 1.446 1.00 0.00 H new ATOM 0 HB VAL A 35 -2.153 0.559 -0.500 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.468 -1.291 -1.973 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.112 -0.200 -1.601 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.237 -1.776 -0.783 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.291 -1.621 -0.347 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.151 -2.120 0.925 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.273 -0.769 1.216 1.00 0.00 H new ATOM 243 N LYS A 36 -0.162 2.512 0.562 1.00 0.00 N ATOM 244 CA LYS A 36 0.639 3.607 0.069 1.00 0.00 C ATOM 245 C LYS A 36 1.977 3.641 0.771 1.00 0.00 C ATOM 246 O LYS A 36 2.980 4.097 0.227 1.00 0.00 O ATOM 247 CB LYS A 36 -0.085 4.916 0.303 1.00 0.00 C ATOM 248 CG LYS A 36 -0.500 5.100 1.747 1.00 0.00 C ATOM 249 CD LYS A 36 0.617 5.712 2.577 1.00 0.00 C ATOM 250 CE LYS A 36 0.096 6.812 3.489 1.00 0.00 C ATOM 251 NZ LYS A 36 1.087 7.910 3.657 1.00 0.00 N ATOM 0 H LYS A 36 -1.053 2.798 0.967 1.00 0.00 H new ATOM 0 HA LYS A 36 0.803 3.464 -0.999 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.561 5.742 0.006 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.969 4.957 -0.334 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.381 5.740 1.794 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.783 4.136 2.171 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.093 4.936 3.177 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.382 6.118 1.916 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.828 7.217 3.077 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.147 6.390 4.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.694 8.639 4.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 1.960 7.529 4.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.300 8.330 2.730 1.00 0.00 H new ATOM 265 N GLU A 37 1.961 3.138 1.990 1.00 0.00 N ATOM 266 CA GLU A 37 3.152 3.074 2.823 1.00 0.00 C ATOM 267 C GLU A 37 3.994 1.870 2.425 1.00 0.00 C ATOM 268 O GLU A 37 5.201 1.823 2.659 1.00 0.00 O ATOM 269 CB GLU A 37 2.766 2.981 4.301 1.00 0.00 C ATOM 270 CG GLU A 37 1.991 1.721 4.649 1.00 0.00 C ATOM 271 CD GLU A 37 1.992 1.428 6.137 1.00 0.00 C ATOM 272 OE1 GLU A 37 1.600 2.321 6.918 1.00 0.00 O ATOM 273 OE2 GLU A 37 2.384 0.306 6.521 1.00 0.00 O ATOM 0 H GLU A 37 1.123 2.761 2.433 1.00 0.00 H new ATOM 0 HA GLU A 37 3.735 3.983 2.675 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.671 3.020 4.907 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.166 3.852 4.567 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.962 1.825 4.304 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.423 0.874 4.115 1.00 0.00 H new ATOM 280 N LYS A 38 3.326 0.906 1.809 1.00 0.00 N ATOM 281 CA LYS A 38 3.939 -0.307 1.342 1.00 0.00 C ATOM 282 C LYS A 38 4.212 -0.207 -0.124 1.00 0.00 C ATOM 283 O LYS A 38 5.189 -0.738 -0.624 1.00 0.00 O ATOM 284 CB LYS A 38 3.011 -1.472 1.609 1.00 0.00 C ATOM 285 CG LYS A 38 3.509 -2.793 1.059 1.00 0.00 C ATOM 286 CD LYS A 38 2.435 -3.861 1.142 1.00 0.00 C ATOM 287 CE LYS A 38 3.036 -5.249 1.294 1.00 0.00 C ATOM 288 NZ LYS A 38 2.281 -6.078 2.273 1.00 0.00 N ATOM 0 H LYS A 38 2.325 0.956 1.621 1.00 0.00 H new ATOM 0 HA LYS A 38 4.881 -0.462 1.869 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.866 -1.569 2.685 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.035 -1.254 1.175 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.819 -2.665 0.022 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.389 -3.114 1.617 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.779 -3.653 1.988 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.818 -3.828 0.244 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.044 -5.749 0.325 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.074 -5.162 1.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.723 -7.016 2.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.294 -5.614 3.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.297 -6.183 1.953 1.00 0.00 H new ATOM 302 N ASP A 39 3.357 0.521 -0.794 1.00 0.00 N ATOM 303 CA ASP A 39 3.517 0.737 -2.216 1.00 0.00 C ATOM 304 C ASP A 39 4.586 1.787 -2.434 1.00 0.00 C ATOM 305 O ASP A 39 4.780 2.289 -3.541 1.00 0.00 O ATOM 306 CB ASP A 39 2.203 1.175 -2.841 1.00 0.00 C ATOM 307 CG ASP A 39 2.003 0.611 -4.234 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.344 -0.571 -4.451 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.505 1.351 -5.108 1.00 0.00 O ATOM 0 H ASP A 39 2.542 0.976 -0.382 1.00 0.00 H new ATOM 0 HA ASP A 39 3.818 -0.195 -2.694 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.378 0.858 -2.203 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.171 2.264 -2.886 1.00 0.00 H new ATOM 314 N GLN A 40 5.265 2.122 -1.344 1.00 0.00 N ATOM 315 CA GLN A 40 6.302 3.116 -1.364 1.00 0.00 C ATOM 316 C GLN A 40 7.628 2.583 -0.813 1.00 0.00 C ATOM 317 O GLN A 40 8.673 3.206 -0.997 1.00 0.00 O ATOM 318 CB GLN A 40 5.834 4.332 -0.574 1.00 0.00 C ATOM 319 CG GLN A 40 5.843 4.134 0.933 1.00 0.00 C ATOM 320 CD GLN A 40 6.533 5.266 1.669 1.00 0.00 C ATOM 321 OE1 GLN A 40 6.830 6.310 1.087 1.00 0.00 O ATOM 322 NE2 GLN A 40 6.792 5.065 2.956 1.00 0.00 N ATOM 0 H GLN A 40 5.104 1.706 -0.427 1.00 0.00 H new ATOM 0 HA GLN A 40 6.492 3.397 -2.400 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.472 5.180 -0.822 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.823 4.590 -0.890 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.817 4.047 1.290 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.343 3.195 1.169 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.528 4.184 3.398 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.255 5.791 3.503 1.00 0.00 H new ATOM 331 N VAL A 41 7.586 1.437 -0.132 1.00 0.00 N ATOM 332 CA VAL A 41 8.794 0.854 0.437 1.00 0.00 C ATOM 333 C VAL A 41 9.319 -0.294 -0.407 1.00 0.00 C ATOM 334 O VAL A 41 10.507 -0.343 -0.719 1.00 0.00 O ATOM 335 CB VAL A 41 8.567 0.381 1.878 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.821 -0.274 2.443 1.00 0.00 C ATOM 337 CG2 VAL A 41 8.118 1.538 2.758 1.00 0.00 C ATOM 0 H VAL A 41 6.735 0.901 0.036 1.00 0.00 H new ATOM 0 HA VAL A 41 9.545 1.644 0.445 1.00 0.00 H new ATOM 0 HB VAL A 41 7.775 -0.368 1.867 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.632 -0.600 3.466 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.089 -1.136 1.831 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.641 0.444 2.437 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.962 1.182 3.776 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.884 2.314 2.758 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.186 1.949 2.371 1.00 0.00 H new ATOM 347 N GLU A 42 8.436 -1.213 -0.781 1.00 0.00 N ATOM 348 CA GLU A 42 8.839 -2.358 -1.612 1.00 0.00 C ATOM 349 C GLU A 42 9.793 -1.885 -2.705 1.00 0.00 C ATOM 350 O GLU A 42 10.713 -2.599 -3.105 1.00 0.00 O ATOM 351 CB GLU A 42 7.640 -3.085 -2.256 1.00 0.00 C ATOM 352 CG GLU A 42 6.281 -2.444 -2.023 1.00 0.00 C ATOM 353 CD GLU A 42 5.234 -2.930 -3.006 1.00 0.00 C ATOM 354 OE1 GLU A 42 5.216 -2.430 -4.150 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.431 -3.811 -2.632 1.00 0.00 O ATOM 0 H GLU A 42 7.448 -1.196 -0.530 1.00 0.00 H new ATOM 0 HA GLU A 42 9.332 -3.073 -0.953 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.812 -3.150 -3.330 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.610 -4.106 -1.876 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.950 -2.661 -1.007 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.375 -1.361 -2.103 1.00 0.00 H new ATOM 362 N ASP A 43 9.566 -0.656 -3.159 1.00 0.00 N ATOM 363 CA ASP A 43 10.395 -0.037 -4.181 1.00 0.00 C ATOM 364 C ASP A 43 11.825 0.062 -3.717 1.00 0.00 C ATOM 365 O ASP A 43 12.759 -0.326 -4.414 1.00 0.00 O ATOM 366 CB ASP A 43 9.873 1.364 -4.485 1.00 0.00 C ATOM 367 CG ASP A 43 9.163 1.449 -5.821 1.00 0.00 C ATOM 368 OD1 ASP A 43 7.984 1.042 -5.894 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.784 1.923 -6.795 1.00 0.00 O ATOM 0 H ASP A 43 8.804 -0.065 -2.828 1.00 0.00 H new ATOM 0 HA ASP A 43 10.354 -0.654 -5.078 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.188 1.671 -3.695 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.706 2.067 -4.476 1.00 0.00 H new ATOM 374 N LEU A 44 11.988 0.606 -2.536 1.00 0.00 N ATOM 375 CA LEU A 44 13.298 0.789 -1.972 1.00 0.00 C ATOM 376 C LEU A 44 13.945 -0.524 -1.559 1.00 0.00 C ATOM 377 O LEU A 44 14.907 -0.553 -0.792 1.00 0.00 O ATOM 378 CB LEU A 44 13.256 1.789 -0.830 1.00 0.00 C ATOM 379 CG LEU A 44 13.279 3.232 -1.321 1.00 0.00 C ATOM 380 CD1 LEU A 44 12.006 3.961 -0.916 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.508 3.962 -0.802 1.00 0.00 C ATOM 0 H LEU A 44 11.223 0.931 -1.945 1.00 0.00 H new ATOM 0 HA LEU A 44 13.935 1.201 -2.755 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.356 1.624 -0.239 1.00 0.00 H new ATOM 0 HB3 LEU A 44 14.107 1.619 -0.170 1.00 0.00 H new ATOM 0 HG LEU A 44 13.330 3.217 -2.410 1.00 0.00 H new ATOM 0 HD11 LEU A 44 12.045 4.989 -1.277 1.00 0.00 H new ATOM 0 HD12 LEU A 44 11.143 3.456 -1.351 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.917 3.961 0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 44 14.502 4.989 -1.166 1.00 0.00 H new ATOM 0 HD22 LEU A 44 14.497 3.963 0.288 1.00 0.00 H new ATOM 0 HD23 LEU A 44 15.407 3.457 -1.156 1.00 0.00 H new ATOM 393 N ASN A 45 13.431 -1.598 -2.125 1.00 0.00 N ATOM 394 CA ASN A 45 13.954 -2.931 -1.895 1.00 0.00 C ATOM 395 C ASN A 45 14.003 -3.672 -3.228 1.00 0.00 C ATOM 396 O ASN A 45 14.907 -4.467 -3.486 1.00 0.00 O ATOM 397 CB ASN A 45 13.091 -3.686 -0.883 1.00 0.00 C ATOM 398 CG ASN A 45 13.855 -4.041 0.378 1.00 0.00 C ATOM 399 OD1 ASN A 45 14.683 -3.265 0.854 1.00 0.00 O ATOM 400 ND2 ASN A 45 13.579 -5.219 0.925 1.00 0.00 N ATOM 0 H ASN A 45 12.634 -1.571 -2.761 1.00 0.00 H new ATOM 0 HA ASN A 45 14.959 -2.863 -1.478 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.226 -3.077 -0.621 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.711 -4.598 -1.343 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.061 -5.512 1.775 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.885 -5.830 0.496 1.00 0.00 H new ATOM 407 N LEU A 46 13.032 -3.362 -4.083 1.00 0.00 N ATOM 408 CA LEU A 46 12.943 -3.937 -5.414 1.00 0.00 C ATOM 409 C LEU A 46 12.845 -2.803 -6.422 1.00 0.00 C ATOM 410 O LEU A 46 12.022 -2.821 -7.337 1.00 0.00 O ATOM 411 CB LEU A 46 11.729 -4.855 -5.524 1.00 0.00 C ATOM 412 CG LEU A 46 11.939 -6.114 -6.366 1.00 0.00 C ATOM 413 CD1 LEU A 46 12.603 -7.204 -5.540 1.00 0.00 C ATOM 414 CD2 LEU A 46 10.615 -6.603 -6.933 1.00 0.00 C ATOM 0 H LEU A 46 12.284 -2.702 -3.868 1.00 0.00 H new ATOM 0 HA LEU A 46 13.830 -4.537 -5.615 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.428 -5.155 -4.520 1.00 0.00 H new ATOM 0 HB3 LEU A 46 10.901 -4.287 -5.949 1.00 0.00 H new ATOM 0 HG LEU A 46 12.598 -5.866 -7.198 1.00 0.00 H new ATOM 0 HD11 LEU A 46 12.744 -8.092 -6.156 1.00 0.00 H new ATOM 0 HD12 LEU A 46 13.571 -6.852 -5.184 1.00 0.00 H new ATOM 0 HD13 LEU A 46 11.970 -7.451 -4.687 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.784 -7.500 -7.529 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.932 -6.834 -6.115 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.179 -5.826 -7.561 1.00 0.00 H new ATOM 426 N ASP A 47 13.703 -1.816 -6.216 1.00 0.00 N ATOM 427 CA ASP A 47 13.769 -0.632 -7.054 1.00 0.00 C ATOM 428 C ASP A 47 14.824 0.351 -6.545 1.00 0.00 C ATOM 429 O ASP A 47 15.351 1.157 -7.306 1.00 0.00 O ATOM 430 CB ASP A 47 12.419 0.074 -7.104 1.00 0.00 C ATOM 431 CG ASP A 47 11.586 -0.330 -8.306 1.00 0.00 C ATOM 432 OD1 ASP A 47 12.083 -1.118 -9.138 1.00 0.00 O ATOM 433 OD2 ASP A 47 10.434 0.141 -8.414 1.00 0.00 O ATOM 0 H ASP A 47 14.380 -1.816 -5.453 1.00 0.00 H new ATOM 0 HA ASP A 47 14.044 -0.964 -8.055 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.864 -0.148 -6.192 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.579 1.152 -7.125 1.00 0.00 H new ATOM 438 N SER A 48 15.126 0.300 -5.256 1.00 0.00 N ATOM 439 CA SER A 48 16.126 1.200 -4.697 1.00 0.00 C ATOM 440 C SER A 48 17.517 0.614 -4.883 1.00 0.00 C ATOM 441 O SER A 48 18.507 1.342 -4.937 1.00 0.00 O ATOM 442 CB SER A 48 15.901 1.456 -3.210 1.00 0.00 C ATOM 443 OG SER A 48 17.061 2.001 -2.605 1.00 0.00 O ATOM 0 H SER A 48 14.702 -0.343 -4.587 1.00 0.00 H new ATOM 0 HA SER A 48 16.034 2.147 -5.229 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.063 2.140 -3.078 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.632 0.523 -2.714 1.00 0.00 H new ATOM 0 HG SER A 48 16.949 2.009 -1.631 1.00 0.00 H new ATOM 449 N LEU A 49 17.588 -0.712 -4.969 1.00 0.00 N ATOM 450 CA LEU A 49 18.867 -1.385 -5.145 1.00 0.00 C ATOM 451 C LEU A 49 19.015 -1.906 -6.567 1.00 0.00 C ATOM 452 O LEU A 49 19.896 -2.710 -6.870 1.00 0.00 O ATOM 453 CB LEU A 49 19.022 -2.522 -4.134 1.00 0.00 C ATOM 454 CG LEU A 49 18.208 -3.781 -4.444 1.00 0.00 C ATOM 455 CD1 LEU A 49 19.068 -4.807 -5.165 1.00 0.00 C ATOM 456 CD2 LEU A 49 17.628 -4.370 -3.167 1.00 0.00 C ATOM 0 H LEU A 49 16.782 -1.335 -4.920 1.00 0.00 H new ATOM 0 HA LEU A 49 19.660 -0.658 -4.967 1.00 0.00 H new ATOM 0 HB2 LEU A 49 20.076 -2.795 -4.076 1.00 0.00 H new ATOM 0 HB3 LEU A 49 18.733 -2.154 -3.150 1.00 0.00 H new ATOM 0 HG LEU A 49 17.382 -3.505 -5.099 1.00 0.00 H new ATOM 0 HD11 LEU A 49 18.473 -5.695 -5.377 1.00 0.00 H new ATOM 0 HD12 LEU A 49 19.433 -4.383 -6.100 1.00 0.00 H new ATOM 0 HD13 LEU A 49 19.915 -5.079 -4.535 1.00 0.00 H new ATOM 0 HD21 LEU A 49 17.053 -5.264 -3.407 1.00 0.00 H new ATOM 0 HD22 LEU A 49 18.438 -4.632 -2.486 1.00 0.00 H new ATOM 0 HD23 LEU A 49 16.977 -3.637 -2.691 1.00 0.00 H new ATOM 468 N TRP A 50 18.152 -1.409 -7.430 1.00 0.00 N ATOM 469 CA TRP A 50 18.153 -1.763 -8.839 1.00 0.00 C ATOM 470 C TRP A 50 18.453 -0.511 -9.667 1.00 0.00 C ATOM 471 O TRP A 50 18.557 -0.553 -10.892 1.00 0.00 O ATOM 472 CB TRP A 50 16.782 -2.355 -9.210 1.00 0.00 C ATOM 473 CG TRP A 50 15.815 -1.338 -9.707 1.00 0.00 C ATOM 474 CD1 TRP A 50 15.813 -0.040 -9.359 1.00 0.00 C ATOM 475 CD2 TRP A 50 14.721 -1.524 -10.608 1.00 0.00 C ATOM 476 NE1 TRP A 50 14.793 0.627 -9.994 1.00 0.00 N ATOM 477 CE2 TRP A 50 14.104 -0.269 -10.771 1.00 0.00 C ATOM 478 CE3 TRP A 50 14.206 -2.622 -11.296 1.00 0.00 C ATOM 479 CZ2 TRP A 50 12.998 -0.084 -11.596 1.00 0.00 C ATOM 480 CZ3 TRP A 50 13.107 -2.440 -12.114 1.00 0.00 C ATOM 481 CH2 TRP A 50 12.514 -1.179 -12.259 1.00 0.00 C ATOM 0 H TRP A 50 17.424 -0.743 -7.173 1.00 0.00 H new ATOM 0 HA TRP A 50 18.920 -2.509 -9.046 1.00 0.00 H new ATOM 0 HB2 TRP A 50 16.919 -3.120 -9.975 1.00 0.00 H new ATOM 0 HB3 TRP A 50 16.360 -2.851 -8.336 1.00 0.00 H new ATOM 0 HD1 TRP A 50 16.515 0.415 -8.676 1.00 0.00 H new ATOM 0 HE1 TRP A 50 14.584 1.621 -9.903 1.00 0.00 H new ATOM 0 HE3 TRP A 50 14.658 -3.597 -11.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 12.539 0.887 -11.709 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 12.699 -3.284 -12.650 1.00 0.00 H new ATOM 0 HH2 TRP A 50 11.657 -1.069 -12.907 1.00 0.00 H new ATOM 492 N GLU A 51 18.534 0.607 -8.951 1.00 0.00 N ATOM 493 CA GLU A 51 18.755 1.916 -9.524 1.00 0.00 C ATOM 494 C GLU A 51 20.243 2.253 -9.595 1.00 0.00 C ATOM 495 O GLU A 51 21.033 1.585 -8.897 1.00 0.00 O ATOM 496 CB GLU A 51 18.007 2.920 -8.644 1.00 0.00 C ATOM 497 CG GLU A 51 18.615 3.072 -7.266 1.00 0.00 C ATOM 498 CD GLU A 51 18.000 4.209 -6.474 1.00 0.00 C ATOM 499 OE1 GLU A 51 18.132 5.373 -6.906 1.00 0.00 O ATOM 500 OE2 GLU A 51 17.385 3.935 -5.422 1.00 0.00 O ATOM 501 OXT GLU A 51 20.603 3.181 -10.349 1.00 0.00 O ATOM 0 H GLU A 51 18.445 0.620 -7.935 1.00 0.00 H new ATOM 0 HA GLU A 51 18.386 1.948 -10.549 1.00 0.00 H new ATOM 0 HB2 GLU A 51 17.997 3.891 -9.139 1.00 0.00 H new ATOM 0 HB3 GLU A 51 16.969 2.603 -8.543 1.00 0.00 H new ATOM 0 HG2 GLU A 51 18.489 2.141 -6.714 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.687 3.242 -7.364 1.00 0.00 H new TER 508 GLU A 51