Browse entries in the PDBbind-CN Database
HEADER 5GMU_COMPLEX COMPND 5GMU_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 36 THR GLU LEU GLU LEU LEU ARG GLN LYS ALA ASP GLU LEU SEQRES 2 A 36 ASN LEU GLN ILE LEU LYS LEU ILE ASN GLU ARG GLY ASN SEQRES 3 A 36 VAL VAL LYS GLU ILE GLY LYS ALA LYS GLU SEQRES 1 A 48 GLN GLY VAL ASN ARG PHE ASP PRO VAL ARG GLU ARG THR SEQRES 2 A 48 MET LEU ASN ASN ILE ILE GLU ASN ASN ASP GLY PRO PHE SEQRES 3 A 48 GLU ASN SER THR ILE GLN HIS ILE PHE LYS GLU ILE PHE SEQRES 4 A 48 LYS ALA GLY LEU GLU LEU GLN GLU GLU HET MOL A 142 44 ATOM 1 N THR A 4 8.112 -9.877 43.603 1.00 71.93 N ATOM 2 CA THR A 4 7.057 -8.911 44.004 1.00 69.87 C ATOM 3 C THR A 4 6.018 -8.858 42.864 1.00 60.45 C ATOM 4 O THR A 4 6.288 -9.253 41.681 1.00 61.02 O ATOM 5 CB THR A 4 7.687 -7.517 44.358 1.00 66.72 C ATOM 6 OG1 THR A 4 6.950 -6.836 45.395 1.00 71.52 O ATOM 7 CG2 THR A 4 7.861 -6.615 43.123 1.00 60.61 C ATOM 8 HG1 THR A 4 7.380 -5.965 45.586 1.00 0.00 H ATOM 9 HN3 THR A 4 8.557 -9.555 42.720 1.00 0.00 H ATOM 10 HN2 THR A 4 7.685 -10.814 43.456 1.00 0.00 H ATOM 11 HN1 THR A 4 8.830 -9.936 44.353 1.00 0.00 H ATOM 12 N GLU A 5 4.824 -8.390 43.204 1.00 60.77 N ATOM 13 CA GLU A 5 3.736 -8.262 42.205 1.00 63.22 C ATOM 14 C GLU A 5 4.118 -7.333 41.049 1.00 55.88 C ATOM 15 O GLU A 5 3.810 -7.585 39.894 1.00 54.20 O ATOM 16 CB GLU A 5 2.426 -7.739 42.846 1.00 67.54 C ATOM 17 CG GLU A 5 1.165 -8.093 42.042 1.00 72.85 C ATOM 18 CD GLU A 5 -0.006 -7.161 42.314 1.00 76.69 C ATOM 19 OE1 GLU A 5 -0.085 -6.104 41.663 1.00 75.43 O ATOM 20 OE2 GLU A 5 -0.846 -7.490 43.181 1.00 85.64 O ATOM 21 H GLU A 5 4.648 -8.108 44.189 1.00 0.00 H ATOM 22 N LEU A 6 4.753 -6.226 41.387 1.00 51.21 N ATOM 23 CA LEU A 6 5.211 -5.283 40.380 1.00 50.44 C ATOM 24 C LEU A 6 6.218 -5.937 39.418 1.00 45.96 C ATOM 25 O LEU A 6 6.187 -5.693 38.197 1.00 40.08 O ATOM 26 CB LEU A 6 5.835 -4.102 41.095 1.00 55.23 C ATOM 27 CG LEU A 6 6.365 -2.953 40.275 1.00 56.27 C ATOM 28 CD1 LEU A 6 5.287 -2.364 39.387 1.00 56.72 C ATOM 29 CD2 LEU A 6 6.948 -1.900 41.231 1.00 59.57 C ATOM 30 H LEU A 6 4.929 -6.025 42.392 1.00 0.00 H ATOM 31 N GLU A 7 7.104 -6.787 39.941 1.00 44.79 N ATOM 32 CA GLU A 7 8.090 -7.452 39.065 1.00 46.62 C ATOM 33 C GLU A 7 7.388 -8.477 38.159 1.00 40.75 C ATOM 34 O GLU A 7 7.734 -8.614 36.994 1.00 36.07 O ATOM 35 CB GLU A 7 9.272 -8.085 39.842 1.00 52.48 C ATOM 36 CG GLU A 7 10.568 -8.127 38.990 1.00 56.95 C ATOM 37 CD GLU A 7 10.958 -6.750 38.384 1.00 59.78 C ATOM 38 OE1 GLU A 7 10.815 -5.723 39.105 1.00 59.76 O ATOM 39 OE2 GLU A 7 11.371 -6.673 37.190 1.00 63.79 O ATOM 40 H GLU A 7 7.100 -6.981 40.963 1.00 0.00 H ATOM 41 N LEU A 8 6.404 -9.185 38.686 1.00 41.53 N ATOM 42 CA LEU A 8 5.554 -10.067 37.849 1.00 41.48 C ATOM 43 C LEU A 8 4.808 -9.331 36.728 1.00 39.82 C ATOM 44 O LEU A 8 4.756 -9.788 35.589 1.00 36.53 O ATOM 45 CB LEU A 8 4.583 -10.852 38.717 1.00 46.83 C ATOM 46 CG LEU A 8 5.288 -11.910 39.582 1.00 50.29 C ATOM 47 CD1 LEU A 8 4.408 -12.326 40.733 1.00 52.53 C ATOM 48 CD2 LEU A 8 5.690 -13.121 38.737 1.00 51.77 C ATOM 49 H LEU A 8 6.222 -9.122 39.708 1.00 0.00 H ATOM 50 N LEU A 9 4.263 -8.160 37.020 1.00 35.35 N ATOM 51 CA LEU A 9 3.586 -7.361 35.982 1.00 34.57 C ATOM 52 C LEU A 9 4.570 -6.848 34.941 1.00 30.12 C ATOM 53 O LEU A 9 4.270 -6.921 33.763 1.00 28.33 O ATOM 54 CB LEU A 9 2.844 -6.176 36.605 1.00 37.46 C ATOM 55 CG LEU A 9 1.691 -6.541 37.518 1.00 39.81 C ATOM 56 CD1 LEU A 9 1.346 -5.368 38.428 1.00 41.10 C ATOM 57 CD2 LEU A 9 0.539 -6.937 36.629 1.00 38.82 C ATOM 58 H LEU A 9 4.313 -7.799 37.994 1.00 0.00 H ATOM 59 N ARG A 10 5.743 -6.389 35.370 1.00 31.36 N ATOM 60 CA ARG A 10 6.743 -5.954 34.415 1.00 30.50 C ATOM 61 C ARG A 10 7.169 -7.117 33.503 1.00 30.56 C ATOM 62 O ARG A 10 7.417 -6.895 32.328 1.00 27.59 O ATOM 63 CB ARG A 10 7.952 -5.346 35.099 1.00 34.02 C ATOM 64 CG ARG A 10 7.642 -4.016 35.735 1.00 35.85 C ATOM 65 CD ARG A 10 8.871 -3.432 36.361 1.00 40.06 C ATOM 66 NE ARG A 10 8.562 -2.156 37.004 1.00 45.59 N ATOM 67 CZ ARG A 10 9.005 -1.754 38.199 1.00 50.23 C ATOM 68 NH1 ARG A 10 9.735 -2.543 39.003 1.00 53.60 N ATOM 69 NH2 ARG A 10 8.677 -0.544 38.627 1.00 54.15 N ATOM 70 HE ARG A 10 7.942 -1.502 36.485 1.00 0.00 H ATOM 71 HH12 ARG A 10 10.059 -2.188 39.925 1.00 0.00 H ATOM 72 HH11 ARG A 10 9.977 -3.509 38.704 1.00 0.00 H ATOM 73 HH22 ARG A 10 9.011 -0.212 39.554 1.00 0.00 H ATOM 74 HH21 ARG A 10 8.085 0.074 38.036 1.00 0.00 H ATOM 75 H ARG A 10 5.942 -6.342 36.390 1.00 0.00 H ATOM 76 N GLN A 11 7.299 -8.327 34.047 1.00 32.42 N ATOM 77 CA GLN A 11 7.632 -9.493 33.200 1.00 32.92 C ATOM 78 C GLN A 11 6.595 -9.783 32.146 1.00 31.03 C ATOM 79 O GLN A 11 6.923 -10.123 30.988 1.00 32.38 O ATOM 80 CB GLN A 11 7.849 -10.785 34.024 1.00 39.08 C ATOM 81 CG GLN A 11 6.703 -11.306 34.824 1.00 46.43 C ATOM 82 CD GLN A 11 5.707 -12.245 34.108 1.00 51.47 C ATOM 83 OE1 GLN A 11 5.877 -12.650 32.922 1.00 54.05 O ATOM 84 NE2 GLN A 11 4.635 -12.585 34.845 1.00 41.24 N ATOM 85 HE22 GLN A 11 4.537 -12.228 35.817 1.00 0.00 H ATOM 86 HE21 GLN A 11 3.903 -13.205 34.443 1.00 0.00 H ATOM 87 H GLN A 11 7.166 -8.452 35.071 1.00 0.00 H ATOM 88 N LYS A 12 5.341 -9.633 32.529 1.00 28.54 N ATOM 89 CA LYS A 12 4.223 -9.824 31.613 1.00 30.46 C ATOM 90 C LYS A 12 4.239 -8.755 30.492 1.00 27.11 C ATOM 91 O LYS A 12 4.063 -9.058 29.294 1.00 25.86 O ATOM 92 CB LYS A 12 2.918 -9.722 32.375 1.00 33.04 C ATOM 93 CG LYS A 12 1.710 -10.249 31.677 1.00 36.86 C ATOM 94 CD LYS A 12 0.573 -10.459 32.700 1.00 41.04 C ATOM 95 CE LYS A 12 -0.766 -10.137 32.038 1.00 43.05 C ATOM 96 NZ LYS A 12 -1.801 -11.143 32.323 1.00 45.68 N ATOM 97 HZ1 LYS A 12 -1.488 -12.070 31.971 1.00 0.00 H ATOM 98 HZ2 LYS A 12 -1.959 -11.195 33.350 1.00 0.00 H ATOM 99 HZ3 LYS A 12 -2.686 -10.872 31.849 1.00 0.00 H ATOM 100 H LYS A 12 5.144 -9.370 33.516 1.00 0.00 H ATOM 101 N ALA A 13 4.510 -7.514 30.883 1.00 26.08 N ATOM 102 CA ALA A 13 4.665 -6.458 29.887 1.00 23.82 C ATOM 103 C ALA A 13 5.882 -6.702 28.966 1.00 24.66 C ATOM 104 O ALA A 13 5.816 -6.386 27.773 1.00 23.64 O ATOM 105 CB ALA A 13 4.819 -5.131 30.566 1.00 25.30 C ATOM 106 H ALA A 13 4.611 -7.296 31.895 1.00 0.00 H ATOM 107 N ASP A 14 6.974 -7.214 29.535 1.00 27.21 N ATOM 108 CA ASP A 14 8.162 -7.522 28.741 1.00 28.34 C ATOM 109 C ASP A 14 7.833 -8.581 27.685 1.00 26.37 C ATOM 110 O ASP A 14 8.291 -8.515 26.549 1.00 22.01 O ATOM 111 CB ASP A 14 9.304 -8.057 29.631 1.00 33.34 C ATOM 112 CG ASP A 14 9.898 -7.000 30.571 1.00 37.64 C ATOM 113 OD1 ASP A 14 9.760 -5.790 30.312 1.00 37.47 O ATOM 114 OD2 ASP A 14 10.502 -7.436 31.563 1.00 38.81 O ATOM 115 H ASP A 14 6.980 -7.397 30.559 1.00 0.00 H ATOM 116 N GLU A 15 7.057 -9.567 28.062 1.00 25.54 N ATOM 117 CA GLU A 15 6.737 -10.661 27.113 1.00 27.00 C ATOM 118 C GLU A 15 5.733 -10.183 26.055 1.00 25.42 C ATOM 119 O GLU A 15 5.856 -10.516 24.868 1.00 23.82 O ATOM 120 CB GLU A 15 6.302 -11.937 27.846 1.00 29.24 C ATOM 121 CG GLU A 15 6.458 -13.206 27.012 1.00 28.57 C ATOM 122 CD GLU A 15 5.145 -13.559 26.340 1.00 28.36 C ATOM 123 OE1 GLU A 15 4.239 -12.724 26.559 1.00 26.12 O ATOM 124 OE2 GLU A 15 4.986 -14.621 25.643 1.00 24.42 O ATOM 125 H GLU A 15 6.666 -9.583 29.026 1.00 0.00 H ATOM 126 N LEU A 16 4.792 -9.344 26.467 1.00 23.53 N ATOM 127 CA LEU A 16 3.902 -8.672 25.523 1.00 23.54 C ATOM 128 C LEU A 16 4.691 -7.807 24.497 1.00 21.20 C ATOM 129 O LEU A 16 4.333 -7.812 23.305 1.00 22.06 O ATOM 130 CB LEU A 16 2.798 -7.866 26.191 1.00 23.50 C ATOM 131 CG LEU A 16 1.717 -8.823 26.776 1.00 27.39 C ATOM 132 CD1 LEU A 16 0.869 -8.080 27.796 1.00 28.59 C ATOM 133 CD2 LEU A 16 0.808 -9.413 25.687 1.00 30.00 C ATOM 134 H LEU A 16 4.685 -9.160 27.485 1.00 0.00 H ATOM 135 N ASN A 17 5.740 -7.106 24.941 1.00 19.41 N ATOM 136 CA ASN A 17 6.577 -6.348 24.021 1.00 20.09 C ATOM 137 C ASN A 17 7.082 -7.275 22.911 1.00 21.11 C ATOM 138 O ASN A 17 7.095 -6.912 21.753 1.00 19.16 O ATOM 139 CB ASN A 17 7.786 -5.733 24.707 1.00 22.10 C ATOM 140 CG ASN A 17 7.433 -4.549 25.619 1.00 24.39 C ATOM 141 OD1 ASN A 17 6.379 -3.932 25.475 1.00 25.34 O ATOM 142 ND2 ASN A 17 8.386 -4.184 26.472 1.00 26.05 N ATOM 143 HD22 ASN A 17 9.257 -4.746 26.550 1.00 0.00 H ATOM 144 HD21 ASN A 17 8.260 -3.336 27.061 1.00 0.00 H ATOM 145 H ASN A 17 5.961 -7.102 25.957 1.00 0.00 H ATOM 146 N LEU A 18 7.555 -8.461 23.282 1.00 19.69 N ATOM 147 CA LEU A 18 8.104 -9.347 22.262 1.00 20.75 C ATOM 148 C LEU A 18 7.010 -9.940 21.345 1.00 21.01 C ATOM 149 O LEU A 18 7.246 -10.184 20.168 1.00 19.85 O ATOM 150 CB LEU A 18 8.937 -10.456 22.915 1.00 23.75 C ATOM 151 CG LEU A 18 10.150 -10.039 23.720 1.00 24.39 C ATOM 152 CD1 LEU A 18 10.905 -11.266 24.178 1.00 28.53 C ATOM 153 CD2 LEU A 18 11.044 -9.090 22.894 1.00 24.97 C ATOM 154 H LEU A 18 7.534 -8.751 24.280 1.00 0.00 H ATOM 155 N GLN A 19 5.817 -10.158 21.887 1.00 19.44 N ATOM 156 CA GLN A 19 4.685 -10.592 21.049 1.00 19.53 C ATOM 157 C GLN A 19 4.298 -9.530 20.031 1.00 19.11 C ATOM 158 O GLN A 19 4.026 -9.826 18.868 1.00 18.58 O ATOM 159 CB GLN A 19 3.450 -10.918 21.903 1.00 20.95 C ATOM 160 CG GLN A 19 3.628 -12.153 22.778 1.00 24.60 C ATOM 161 CD GLN A 19 2.322 -12.468 23.494 1.00 28.56 C ATOM 162 OE1 GLN A 19 1.269 -12.548 22.858 1.00 30.69 O ATOM 163 NE2 GLN A 19 2.398 -12.706 24.758 1.00 28.76 N ATOM 164 HE22 GLN A 19 3.311 -12.624 25.249 1.00 0.00 H ATOM 165 HE21 GLN A 19 1.546 -12.980 25.288 1.00 0.00 H ATOM 166 H GLN A 19 5.681 -10.022 22.909 1.00 0.00 H ATOM 167 N ILE A 20 4.334 -8.268 20.474 1.00 18.60 N ATOM 168 CA ILE A 20 3.987 -7.146 19.613 1.00 16.07 C ATOM 169 C ILE A 20 5.050 -7.026 18.501 1.00 17.23 C ATOM 170 O ILE A 20 4.735 -6.820 17.312 1.00 17.20 O ATOM 171 CB ILE A 20 3.890 -5.846 20.433 1.00 16.97 C ATOM 172 CG1 ILE A 20 2.662 -5.909 21.335 1.00 17.38 C ATOM 173 CG2 ILE A 20 3.873 -4.619 19.488 1.00 17.91 C ATOM 174 CD1 ILE A 20 2.586 -4.854 22.427 1.00 17.90 C ATOM 175 H ILE A 20 4.617 -8.084 21.458 1.00 0.00 H ATOM 176 N LEU A 21 6.304 -7.140 18.883 1.00 16.49 N ATOM 177 CA LEU A 21 7.409 -7.082 17.949 1.00 17.87 C ATOM 178 C LEU A 21 7.255 -8.157 16.901 1.00 18.30 C ATOM 179 O LEU A 21 7.515 -7.884 15.728 1.00 19.27 O ATOM 180 CB LEU A 21 8.732 -7.252 18.662 1.00 20.32 C ATOM 181 CG LEU A 21 9.989 -7.333 17.806 1.00 20.43 C ATOM 182 CD1 LEU A 21 10.191 -6.119 16.898 1.00 20.16 C ATOM 183 CD2 LEU A 21 11.154 -7.578 18.747 1.00 22.77 C ATOM 184 H LEU A 21 6.509 -7.277 19.893 1.00 0.00 H ATOM 185 N LYS A 22 6.930 -9.383 17.311 1.00 18.81 N ATOM 186 CA LYS A 22 6.827 -10.494 16.335 1.00 20.55 C ATOM 187 C LYS A 22 5.763 -10.167 15.292 1.00 19.39 C ATOM 188 O LYS A 22 5.953 -10.375 14.079 1.00 18.69 O ATOM 189 CB LYS A 22 6.533 -11.815 17.061 1.00 20.97 C ATOM 190 CG LYS A 22 6.202 -12.993 16.185 1.00 22.22 C ATOM 191 CD LYS A 22 6.063 -14.291 16.992 1.00 24.00 C ATOM 192 CE LYS A 22 6.013 -15.520 16.080 1.00 26.84 C ATOM 193 NZ LYS A 22 4.741 -15.633 15.352 1.00 28.47 N ATOM 194 HZ1 LYS A 22 3.959 -15.708 16.033 1.00 0.00 H ATOM 195 HZ2 LYS A 22 4.606 -14.789 14.759 1.00 0.00 H ATOM 196 HZ3 LYS A 22 4.761 -16.481 14.751 1.00 0.00 H ATOM 197 H LYS A 22 6.748 -9.561 18.319 1.00 0.00 H ATOM 198 N LEU A 23 4.641 -9.610 15.738 1.00 18.30 N ATOM 199 CA LEU A 23 3.557 -9.250 14.790 1.00 21.62 C ATOM 200 C LEU A 23 3.898 -8.048 13.898 1.00 19.12 C ATOM 201 O LEU A 23 3.512 -8.039 12.734 1.00 19.00 O ATOM 202 CB LEU A 23 2.253 -8.956 15.545 1.00 21.10 C ATOM 203 CG LEU A 23 1.634 -10.188 16.270 1.00 22.62 C ATOM 204 CD1 LEU A 23 0.272 -9.808 16.801 1.00 28.64 C ATOM 205 CD2 LEU A 23 1.487 -11.429 15.378 1.00 28.21 C ATOM 206 H LEU A 23 4.522 -9.426 16.755 1.00 0.00 H ATOM 207 N ILE A 24 4.561 -7.034 14.452 1.00 18.33 N ATOM 208 CA ILE A 24 5.041 -5.914 13.640 1.00 20.68 C ATOM 209 C ILE A 24 5.975 -6.427 12.548 1.00 18.32 C ATOM 210 O ILE A 24 5.918 -5.973 11.394 1.00 16.99 O ATOM 211 CB ILE A 24 5.744 -4.868 14.539 1.00 18.61 C ATOM 212 CG1 ILE A 24 4.688 -4.139 15.359 1.00 19.03 C ATOM 213 CG2 ILE A 24 6.601 -3.918 13.712 1.00 20.14 C ATOM 214 CD1 ILE A 24 5.239 -3.232 16.410 1.00 21.49 C ATOM 215 H ILE A 24 4.740 -7.038 15.476 1.00 0.00 H ATOM 216 N ASN A 25 6.819 -7.379 12.891 1.00 19.34 N ATOM 217 CA ASN A 25 7.740 -7.975 11.896 1.00 21.12 C ATOM 218 C ASN A 25 7.028 -8.788 10.833 1.00 22.12 C ATOM 219 O ASN A 25 7.395 -8.694 9.624 1.00 21.25 O ATOM 220 CB ASN A 25 8.855 -8.809 12.555 1.00 22.67 C ATOM 221 CG ASN A 25 9.780 -7.981 13.403 1.00 26.26 C ATOM 222 OD1 ASN A 25 9.884 -6.798 13.190 1.00 28.99 O ATOM 223 ND2 ASN A 25 10.480 -8.623 14.365 1.00 30.00 N ATOM 224 HD22 ASN A 25 10.352 -9.645 14.507 1.00 0.00 H ATOM 225 HD21 ASN A 25 11.146 -8.095 14.964 1.00 0.00 H ATOM 226 H ASN A 25 6.839 -7.717 13.874 1.00 0.00 H ATOM 227 N GLU A 26 6.072 -9.619 11.237 1.00 21.05 N ATOM 228 CA GLU A 26 5.288 -10.369 10.292 1.00 22.75 C ATOM 229 C GLU A 26 4.549 -9.405 9.340 1.00 21.71 C ATOM 230 O GLU A 26 4.463 -9.646 8.139 1.00 20.08 O ATOM 231 CB GLU A 26 4.296 -11.268 11.054 1.00 24.41 C ATOM 232 CG GLU A 26 3.398 -12.065 10.150 1.00 27.95 C ATOM 233 CD GLU A 26 2.491 -13.042 10.874 1.00 35.61 C ATOM 234 OE1 GLU A 26 2.666 -13.251 12.115 1.00 34.24 O ATOM 235 OE2 GLU A 26 1.614 -13.595 10.150 1.00 34.29 O ATOM 236 H GLU A 26 5.888 -9.729 12.255 1.00 0.00 H ATOM 237 N ARG A 27 4.014 -8.346 9.912 1.00 18.16 N ATOM 238 CA ARG A 27 3.336 -7.297 9.130 1.00 20.15 C ATOM 239 C ARG A 27 4.307 -6.631 8.151 1.00 21.77 C ATOM 240 O ARG A 27 3.928 -6.337 7.017 1.00 22.04 O ATOM 241 CB ARG A 27 2.712 -6.240 10.060 1.00 20.32 C ATOM 242 CG ARG A 27 1.856 -5.230 9.317 1.00 22.82 C ATOM 243 CD ARG A 27 1.457 -4.032 10.223 1.00 22.74 C ATOM 244 NE ARG A 27 0.559 -3.242 9.429 1.00 22.69 N ATOM 245 CZ ARG A 27 0.937 -2.466 8.419 1.00 21.85 C ATOM 246 NH1 ARG A 27 2.204 -2.151 8.251 1.00 23.32 N ATOM 247 NH2 ARG A 27 0.002 -1.848 7.719 1.00 23.09 N ATOM 248 HE ARG A 27 -0.454 -3.280 9.660 1.00 0.00 H ATOM 249 HH12 ARG A 27 2.488 -1.543 7.457 1.00 0.00 H ATOM 250 HH11 ARG A 27 2.921 -2.510 8.913 1.00 0.00 H ATOM 251 HH22 ARG A 27 0.269 -1.234 6.923 1.00 0.00 H ATOM 252 HH21 ARG A 27 -1.001 -1.975 7.964 1.00 0.00 H ATOM 253 H ARG A 27 4.072 -8.247 10.946 1.00 0.00 H ATOM 254 N GLY A 28 5.547 -6.407 8.579 1.00 21.19 N ATOM 255 CA GLY A 28 6.550 -5.859 7.697 1.00 22.20 C ATOM 256 C GLY A 28 6.838 -6.728 6.514 1.00 21.39 C ATOM 257 O GLY A 28 6.999 -6.254 5.391 1.00 20.78 O ATOM 258 H GLY A 28 5.797 -6.630 9.563 1.00 0.00 H ATOM 259 N ASN A 29 6.959 -8.023 6.749 1.00 21.29 N ATOM 260 CA ASN A 29 7.135 -8.954 5.627 1.00 23.16 C ATOM 261 C ASN A 29 5.941 -8.913 4.650 1.00 21.19 C ATOM 262 O ASN A 29 6.108 -8.944 3.461 1.00 19.94 O ATOM 263 CB ASN A 29 7.353 -10.379 6.139 1.00 27.21 C ATOM 264 CG ASN A 29 8.721 -10.532 6.852 1.00 34.83 C ATOM 265 OD1 ASN A 29 9.727 -9.967 6.415 1.00 36.59 O ATOM 266 ND2 ASN A 29 8.744 -11.300 7.914 1.00 36.92 N ATOM 267 HD22 ASN A 29 7.870 -11.756 8.245 1.00 0.00 H ATOM 268 HD21 ASN A 29 9.636 -11.454 8.425 1.00 0.00 H ATOM 269 H ASN A 29 6.930 -8.381 7.725 1.00 0.00 H ATOM 270 N VAL A 30 4.724 -8.816 5.178 1.00 20.32 N ATOM 271 CA VAL A 30 3.549 -8.664 4.319 1.00 21.34 C ATOM 272 C VAL A 30 3.656 -7.381 3.487 1.00 21.71 C ATOM 273 O VAL A 30 3.367 -7.382 2.287 1.00 22.48 O ATOM 274 CB VAL A 30 2.237 -8.674 5.153 1.00 20.87 C ATOM 275 CG1 VAL A 30 1.036 -8.340 4.279 1.00 23.07 C ATOM 276 CG2 VAL A 30 2.027 -10.039 5.764 1.00 23.32 C ATOM 277 H VAL A 30 4.606 -8.848 6.211 1.00 0.00 H ATOM 278 N VAL A 31 4.016 -6.280 4.140 1.00 21.16 N ATOM 279 CA VAL A 31 4.071 -5.002 3.425 1.00 25.02 C ATOM 280 C VAL A 31 5.192 -5.010 2.356 1.00 22.47 C ATOM 281 O VAL A 31 5.082 -4.415 1.286 1.00 23.83 O ATOM 282 CB VAL A 31 4.144 -3.873 4.477 1.00 27.49 C ATOM 283 CG1 VAL A 31 4.433 -2.564 3.846 1.00 33.23 C ATOM 284 CG2 VAL A 31 2.828 -3.770 5.234 1.00 30.12 C ATOM 285 H VAL A 31 4.257 -6.326 5.151 1.00 0.00 H ATOM 286 N LYS A 32 6.277 -5.708 2.623 1.00 23.63 N ATOM 287 CA LYS A 32 7.332 -5.905 1.616 1.00 25.65 C ATOM 288 C LYS A 32 6.785 -6.638 0.401 1.00 25.36 C ATOM 289 O LYS A 32 7.084 -6.297 -0.736 1.00 26.13 O ATOM 290 CB LYS A 32 8.514 -6.676 2.211 1.00 29.19 C ATOM 291 CG LYS A 32 9.491 -5.782 2.936 1.00 38.70 C ATOM 292 CD LYS A 32 10.720 -6.505 3.512 1.00 38.69 C ATOM 293 CE LYS A 32 11.567 -7.207 2.485 1.00 41.08 C ATOM 294 NZ LYS A 32 12.714 -7.889 3.188 1.00 45.45 N ATOM 295 HZ1 LYS A 32 13.283 -7.178 3.690 1.00 0.00 H ATOM 296 HZ2 LYS A 32 12.340 -8.580 3.870 1.00 0.00 H ATOM 297 HZ3 LYS A 32 13.307 -8.378 2.487 1.00 0.00 H ATOM 298 H LYS A 32 6.391 -6.129 3.567 1.00 0.00 H ATOM 299 N GLU A 33 5.980 -7.675 0.642 1.00 24.31 N ATOM 300 CA GLU A 33 5.358 -8.435 -0.438 1.00 24.66 C ATOM 301 C GLU A 33 4.361 -7.586 -1.184 1.00 24.41 C ATOM 302 O GLU A 33 4.260 -7.671 -2.383 1.00 27.67 O ATOM 303 CB GLU A 33 4.688 -9.704 0.110 1.00 26.14 C ATOM 304 CG GLU A 33 5.671 -10.771 0.609 1.00 26.90 C ATOM 305 CD GLU A 33 6.427 -11.494 -0.479 1.00 31.37 C ATOM 306 OE1 GLU A 33 6.117 -11.321 -1.668 1.00 31.30 O ATOM 307 OE2 GLU A 33 7.392 -12.241 -0.180 1.00 32.66 O ATOM 308 H GLU A 33 5.791 -7.949 1.627 1.00 0.00 H ATOM 309 N ILE A 34 3.622 -6.750 -0.490 1.00 24.24 N ATOM 310 CA ILE A 34 2.721 -5.785 -1.161 1.00 27.07 C ATOM 311 C ILE A 34 3.549 -4.913 -2.118 1.00 28.45 C ATOM 312 O ILE A 34 3.119 -4.701 -3.242 1.00 29.69 O ATOM 313 CB ILE A 34 1.971 -4.908 -0.163 1.00 26.86 C ATOM 314 CG1 ILE A 34 0.906 -5.748 0.585 1.00 25.75 C ATOM 315 CG2 ILE A 34 1.324 -3.706 -0.853 1.00 28.90 C ATOM 316 CD1 ILE A 34 0.164 -5.075 1.707 1.00 26.59 C ATOM 317 H ILE A 34 3.671 -6.766 0.549 1.00 0.00 H ATOM 318 N GLY A 35 4.706 -4.431 -1.662 1.00 28.84 N ATOM 319 CA GLY A 35 5.596 -3.615 -2.526 1.00 31.27 C ATOM 320 C GLY A 35 6.001 -4.363 -3.769 1.00 33.47 C ATOM 321 O GLY A 35 5.998 -3.817 -4.890 1.00 39.77 O ATOM 322 H GLY A 35 4.990 -4.631 -0.682 1.00 0.00 H ATOM 323 N LYS A 36 6.370 -5.620 -3.598 1.00 33.38 N ATOM 324 CA LYS A 36 6.792 -6.437 -4.732 1.00 40.70 C ATOM 325 C LYS A 36 5.640 -6.611 -5.729 1.00 42.92 C ATOM 326 O LYS A 36 5.815 -6.485 -6.927 1.00 46.89 O ATOM 327 CB LYS A 36 7.349 -7.785 -4.243 1.00 40.93 C ATOM 328 CG LYS A 36 8.686 -7.664 -3.511 1.00 42.82 C ATOM 329 CD LYS A 36 9.010 -8.917 -2.709 1.00 46.01 C ATOM 330 CE LYS A 36 10.503 -9.085 -2.513 1.00 54.24 C ATOM 331 NZ LYS A 36 10.784 -10.066 -1.428 1.00 54.83 N ATOM 332 HZ1 LYS A 36 10.363 -9.728 -0.539 1.00 0.00 H ATOM 333 HZ2 LYS A 36 10.372 -10.987 -1.680 1.00 0.00 H ATOM 334 HZ3 LYS A 36 11.812 -10.166 -1.310 1.00 0.00 H ATOM 335 H LYS A 36 6.360 -6.033 -2.643 1.00 0.00 H ATOM 336 N ALA A 37 4.455 -6.878 -5.218 1.00 41.00 N ATOM 337 CA ALA A 37 3.256 -7.049 -6.047 1.00 47.15 C ATOM 338 C ALA A 37 2.875 -5.766 -6.798 1.00 51.33 C ATOM 339 O ALA A 37 2.623 -5.805 -7.992 1.00 54.57 O ATOM 340 CB ALA A 37 2.084 -7.507 -5.192 1.00 45.32 C ATOM 341 H ALA A 37 4.366 -6.971 -4.186 1.00 0.00 H ATOM 342 N LYS A 38 2.836 -4.634 -6.098 1.00 57.61 N ATOM 343 CA LYS A 38 2.328 -3.400 -6.681 1.00 64.74 C ATOM 344 C LYS A 38 3.447 -2.870 -7.562 1.00 68.50 C ATOM 345 O LYS A 38 4.462 -2.351 -7.093 1.00 64.47 O ATOM 346 CB LYS A 38 1.852 -2.380 -5.633 1.00 66.60 C ATOM 347 CG LYS A 38 1.148 -1.175 -6.247 1.00 75.18 C ATOM 348 CD LYS A 38 0.002 -0.629 -5.393 1.00 77.71 C ATOM 349 CE LYS A 38 -0.816 0.375 -6.195 1.00 82.63 C ATOM 350 NZ LYS A 38 -2.094 0.727 -5.522 1.00 87.79 N ATOM 351 HZ1 LYS A 38 -2.668 -0.132 -5.399 1.00 0.00 H ATOM 352 HZ2 LYS A 38 -1.891 1.146 -4.592 1.00 0.00 H ATOM 353 HZ3 LYS A 38 -2.615 1.412 -6.106 1.00 0.00 H ATOM 354 H LYS A 38 3.175 -4.631 -5.115 1.00 0.00 H ATOM 355 N GLU A 39 3.240 -3.046 -8.854 1.00 75.13 N ATOM 356 CA GLU A 39 4.191 -2.625 -9.893 1.00 85.45 C ATOM 357 C GLU A 39 4.535 -1.133 -9.832 1.00 92.44 C ATOM 358 O GLU A 39 5.702 -0.778 -9.988 1.00108.86 O ATOM 359 CB GLU A 39 3.622 -2.950 -11.282 1.00 88.75 C ATOM 360 CG GLU A 39 4.684 -3.261 -12.315 1.00 93.90 C ATOM 361 CD GLU A 39 5.350 -4.608 -12.084 1.00 92.47 C ATOM 362 OE1 GLU A 39 4.765 -5.511 -11.435 1.00 92.06 O ATOM 363 OE2 GLU A 39 6.482 -4.757 -12.558 1.00 90.78 O ATOM 364 H GLU A 39 2.357 -3.507 -9.153 1.00 0.00 H TER 365 GLU A 39 ATOM 366 N GLN A 41 4.291 2.146 -9.789 1.00 79.88 N ATOM 367 CA GLN A 41 3.804 3.404 -9.235 1.00 78.63 C ATOM 368 C GLN A 41 4.689 4.653 -9.554 1.00 83.11 C ATOM 369 O GLN A 41 5.728 4.555 -10.216 1.00 90.87 O ATOM 370 CB GLN A 41 3.586 3.227 -7.724 1.00 80.27 C ATOM 371 CG GLN A 41 2.128 2.943 -7.350 1.00 79.83 C ATOM 372 CD GLN A 41 1.916 2.979 -5.856 1.00 79.65 C ATOM 373 OE1 GLN A 41 2.737 2.457 -5.122 1.00 81.10 O ATOM 374 NE2 GLN A 41 0.820 3.598 -5.396 1.00 77.85 N ATOM 375 HE22 GLN A 41 0.148 4.029 -6.062 1.00 0.00 H ATOM 376 HE21 GLN A 41 0.642 3.647 -4.373 1.00 0.00 H ATOM 377 HN3 GLN A 41 5.238 1.945 -9.410 1.00 0.00 H ATOM 378 HN2 GLN A 41 4.340 2.221 -10.825 1.00 0.00 H ATOM 379 HN1 GLN A 41 3.641 1.378 -9.526 1.00 0.00 H ATOM 380 N GLY A 42 4.245 5.824 -9.093 1.00 74.52 N ATOM 381 CA GLY A 42 4.971 7.081 -9.297 1.00 67.06 C ATOM 382 C GLY A 42 6.153 7.281 -8.342 1.00 61.86 C ATOM 383 O GLY A 42 6.813 6.318 -7.934 1.00 56.46 O ATOM 384 H GLY A 42 3.348 5.846 -8.568 1.00 0.00 H ATOM 385 N VAL A 43 6.405 8.541 -7.978 1.00 53.38 N ATOM 386 CA VAL A 43 7.581 8.894 -7.178 1.00 50.16 C ATOM 387 C VAL A 43 7.577 8.144 -5.868 1.00 44.07 C ATOM 388 O VAL A 43 8.652 7.852 -5.367 1.00 47.83 O ATOM 389 CB VAL A 43 7.715 10.408 -6.842 1.00 51.31 C ATOM 390 CG1 VAL A 43 8.370 11.144 -7.970 1.00 54.83 C ATOM 391 CG2 VAL A 43 6.374 11.033 -6.400 1.00 47.90 C ATOM 392 H VAL A 43 5.748 9.293 -8.270 1.00 0.00 H ATOM 393 N ASN A 44 6.406 7.854 -5.282 1.00 38.67 N ATOM 394 CA ASN A 44 6.399 7.170 -4.023 1.00 34.90 C ATOM 395 C ASN A 44 5.100 6.348 -3.883 1.00 32.68 C ATOM 396 O ASN A 44 4.137 6.528 -4.601 1.00 34.56 O ATOM 397 CB ASN A 44 6.651 8.152 -2.846 1.00 34.50 C ATOM 398 CG ASN A 44 5.451 9.080 -2.573 1.00 32.15 C ATOM 399 OD1 ASN A 44 4.361 8.594 -2.382 1.00 33.04 O ATOM 400 ND2 ASN A 44 5.658 10.391 -2.610 1.00 30.37 N ATOM 401 HD22 ASN A 44 6.615 10.762 -2.778 1.00 0.00 H ATOM 402 HD21 ASN A 44 4.863 11.047 -2.471 1.00 0.00 H ATOM 403 H ASN A 44 5.511 8.123 -5.738 1.00 0.00 H ATOM 404 N ARG A 45 5.122 5.423 -2.950 1.00 30.37 N ATOM 405 CA ARG A 45 4.042 4.452 -2.776 1.00 30.88 C ATOM 406 C ARG A 45 3.009 4.872 -1.735 1.00 30.15 C ATOM 407 O ARG A 45 2.195 4.045 -1.288 1.00 28.49 O ATOM 408 CB ARG A 45 4.631 3.132 -2.258 1.00 33.37 C ATOM 409 CG ARG A 45 5.461 2.354 -3.245 1.00 35.04 C ATOM 410 CD ARG A 45 6.040 1.106 -2.590 1.00 35.10 C ATOM 411 NE ARG A 45 6.799 0.385 -3.603 1.00 40.25 N ATOM 412 CZ ARG A 45 6.270 -0.446 -4.495 1.00 41.65 C ATOM 413 NH1 ARG A 45 4.961 -0.729 -4.511 1.00 39.07 N ATOM 414 NH2 ARG A 45 7.076 -0.974 -5.432 1.00 49.47 N ATOM 415 HE ARG A 45 7.828 0.531 -3.630 1.00 0.00 H ATOM 416 HH12 ARG A 45 4.579 -1.384 -5.223 1.00 0.00 H ATOM 417 HH11 ARG A 45 4.326 -0.294 -3.811 1.00 0.00 H ATOM 418 HH22 ARG A 45 6.689 -1.627 -6.143 1.00 0.00 H ATOM 419 HH21 ARG A 45 8.087 -0.729 -5.446 1.00 0.00 H ATOM 420 H ARG A 45 5.940 5.380 -2.310 1.00 0.00 H ATOM 421 N PHE A 46 3.069 6.106 -1.237 1.00 28.41 N ATOM 422 CA PHE A 46 2.139 6.550 -0.214 1.00 25.88 C ATOM 423 C PHE A 46 0.726 6.614 -0.796 1.00 26.05 C ATOM 424 O PHE A 46 0.496 7.200 -1.834 1.00 25.11 O ATOM 425 CB PHE A 46 2.517 7.940 0.288 1.00 26.28 C ATOM 426 CG PHE A 46 1.594 8.463 1.354 1.00 24.19 C ATOM 427 CD1 PHE A 46 1.267 7.709 2.435 1.00 24.86 C ATOM 428 CD2 PHE A 46 1.044 9.709 1.235 1.00 26.43 C ATOM 429 CE1 PHE A 46 0.410 8.176 3.429 1.00 24.77 C ATOM 430 CE2 PHE A 46 0.254 10.240 2.253 1.00 27.07 C ATOM 431 CZ PHE A 46 -0.093 9.454 3.328 1.00 25.79 C ATOM 432 H PHE A 46 3.795 6.763 -1.587 1.00 0.00 H ATOM 433 N ASP A 47 -0.216 6.018 -0.064 1.00 25.33 N ATOM 434 CA ASP A 47 -1.604 5.946 -0.429 1.00 25.84 C ATOM 435 C ASP A 47 -2.428 6.378 0.786 1.00 24.34 C ATOM 436 O ASP A 47 -2.609 5.588 1.695 1.00 21.46 O ATOM 437 CB ASP A 47 -1.938 4.499 -0.821 1.00 27.78 C ATOM 438 CG ASP A 47 -3.396 4.324 -1.270 1.00 29.56 C ATOM 439 OD1 ASP A 47 -4.234 5.239 -1.073 1.00 30.86 O ATOM 440 OD2 ASP A 47 -3.675 3.252 -1.854 1.00 33.80 O ATOM 441 H ASP A 47 0.073 5.575 0.832 1.00 0.00 H ATOM 442 N PRO A 48 -2.868 7.663 0.809 1.00 25.14 N ATOM 443 CA PRO A 48 -3.587 8.151 1.998 1.00 26.91 C ATOM 444 C PRO A 48 -4.954 7.551 2.183 1.00 25.08 C ATOM 445 O PRO A 48 -5.484 7.526 3.322 1.00 26.52 O ATOM 446 CB PRO A 48 -3.654 9.659 1.747 1.00 27.52 C ATOM 447 CG PRO A 48 -3.548 9.832 0.295 1.00 30.52 C ATOM 448 CD PRO A 48 -2.699 8.727 -0.205 1.00 28.56 C ATOM 449 N VAL A 49 -5.543 7.082 1.091 1.00 24.60 N ATOM 450 CA VAL A 49 -6.886 6.467 1.166 1.00 27.05 C ATOM 451 C VAL A 49 -6.731 5.113 1.920 1.00 25.56 C ATOM 452 O VAL A 49 -7.484 4.817 2.877 1.00 24.12 O ATOM 453 CB VAL A 49 -7.508 6.276 -0.185 1.00 27.84 C ATOM 454 CG1 VAL A 49 -8.836 5.485 -0.122 1.00 28.23 C ATOM 455 CG2 VAL A 49 -7.773 7.618 -0.880 1.00 31.18 C ATOM 456 H VAL A 49 -5.056 7.147 0.174 1.00 0.00 H ATOM 457 N ARG A 50 -5.724 4.343 1.511 1.00 24.80 N ATOM 458 CA ARG A 50 -5.324 3.108 2.230 1.00 24.72 C ATOM 459 C ARG A 50 -5.040 3.322 3.704 1.00 24.49 C ATOM 460 O ARG A 50 -5.527 2.554 4.585 1.00 23.19 O ATOM 461 CB ARG A 50 -4.135 2.464 1.523 1.00 25.13 C ATOM 462 CG ARG A 50 -3.550 1.204 2.170 1.00 26.72 C ATOM 463 CD ARG A 50 -4.523 0.052 2.174 1.00 27.33 C ATOM 464 NE ARG A 50 -3.912 -1.095 2.857 1.00 24.62 N ATOM 465 CZ ARG A 50 -4.571 -2.059 3.486 1.00 26.04 C ATOM 466 NH1 ARG A 50 -5.893 -2.067 3.547 1.00 26.34 N ATOM 467 NH2 ARG A 50 -3.896 -3.005 4.093 1.00 25.76 N ATOM 468 HE ARG A 50 -2.874 -1.157 2.847 1.00 0.00 H ATOM 469 HH12 ARG A 50 -6.386 -2.835 4.046 1.00 0.00 H ATOM 470 HH11 ARG A 50 -6.439 -1.306 3.095 1.00 0.00 H ATOM 471 HH22 ARG A 50 -4.400 -3.767 4.590 1.00 0.00 H ATOM 472 HH21 ARG A 50 -2.856 -2.994 4.078 1.00 0.00 H ATOM 473 H ARG A 50 -5.199 4.617 0.656 1.00 0.00 H ATOM 474 N GLU A 51 -4.244 4.359 3.997 1.00 21.77 N ATOM 475 CA GLU A 51 -3.940 4.686 5.347 1.00 21.90 C ATOM 476 C GLU A 51 -5.222 4.908 6.160 1.00 21.98 C ATOM 477 O GLU A 51 -5.370 4.387 7.287 1.00 21.86 O ATOM 478 CB GLU A 51 -3.093 5.963 5.418 1.00 23.34 C ATOM 479 CG GLU A 51 -2.515 6.181 6.791 1.00 24.81 C ATOM 480 CD GLU A 51 -1.714 7.468 6.955 1.00 25.49 C ATOM 481 OE1 GLU A 51 -1.779 8.358 6.112 1.00 28.96 O ATOM 482 OE2 GLU A 51 -1.044 7.566 7.979 1.00 28.81 O ATOM 483 H GLU A 51 -3.843 4.932 3.227 1.00 0.00 H ATOM 484 N ARG A 52 -6.071 5.778 5.633 1.00 24.21 N ATOM 485 CA ARG A 52 -7.334 6.152 6.312 1.00 25.43 C ATOM 486 C ARG A 52 -8.264 4.966 6.489 1.00 24.88 C ATOM 487 O ARG A 52 -8.892 4.829 7.555 1.00 23.84 O ATOM 488 CB ARG A 52 -7.959 7.301 5.517 1.00 29.48 C ATOM 489 CG ARG A 52 -9.156 7.983 6.107 1.00 33.03 C ATOM 490 CD ARG A 52 -9.355 9.395 5.457 1.00 34.70 C ATOM 491 NE ARG A 52 -9.429 9.339 4.005 1.00 40.64 N ATOM 492 CZ ARG A 52 -8.605 9.943 3.141 1.00 37.17 C ATOM 493 NH1 ARG A 52 -7.618 10.722 3.555 1.00 35.83 N ATOM 494 NH2 ARG A 52 -8.788 9.758 1.865 1.00 38.48 N ATOM 495 HE ARG A 52 -10.200 8.772 3.598 1.00 0.00 H ATOM 496 HH12 ARG A 52 -6.991 11.180 2.863 1.00 0.00 H ATOM 497 HH11 ARG A 52 -7.469 10.876 4.573 1.00 0.00 H ATOM 498 HH22 ARG A 52 -8.158 10.219 1.177 1.00 0.00 H ATOM 499 HH21 ARG A 52 -9.564 9.150 1.534 1.00 0.00 H ATOM 500 H ARG A 52 -5.844 6.211 4.715 1.00 0.00 H ATOM 501 N THR A 53 -8.301 4.071 5.502 1.00 23.62 N ATOM 502 CA THR A 53 -9.078 2.824 5.578 1.00 24.53 C ATOM 503 C THR A 53 -8.589 1.946 6.755 1.00 24.08 C ATOM 504 O THR A 53 -9.411 1.473 7.594 1.00 21.79 O ATOM 505 CB THR A 53 -9.078 2.029 4.250 1.00 26.26 C ATOM 506 OG1 THR A 53 -9.720 2.781 3.218 1.00 28.97 O ATOM 507 CG2 THR A 53 -9.836 0.677 4.408 1.00 29.01 C ATOM 508 HG1 THR A 53 -9.236 3.634 3.083 1.00 0.00 H ATOM 509 H THR A 53 -7.755 4.263 4.638 1.00 0.00 H ATOM 510 N MET A 54 -7.260 1.803 6.879 1.00 22.85 N ATOM 511 CA MET A 54 -6.687 0.993 7.953 1.00 22.24 C ATOM 512 C MET A 54 -6.958 1.620 9.311 1.00 22.39 C ATOM 513 O MET A 54 -7.424 0.953 10.240 1.00 21.63 O ATOM 514 CB MET A 54 -5.192 0.728 7.727 1.00 21.12 C ATOM 515 CG MET A 54 -4.962 -0.217 6.560 1.00 21.93 C ATOM 516 SD MET A 54 -3.233 -0.684 6.457 1.00 22.60 S ATOM 517 CE MET A 54 -2.416 0.902 6.362 1.00 22.48 C ATOM 518 H MET A 54 -6.629 2.275 6.201 1.00 0.00 H ATOM 519 N LEU A 55 -6.738 2.923 9.392 1.00 20.62 N ATOM 520 CA LEU A 55 -6.968 3.655 10.607 1.00 21.85 C ATOM 521 C LEU A 55 -8.405 3.553 11.057 1.00 23.87 C ATOM 522 O LEU A 55 -8.639 3.336 12.258 1.00 21.73 O ATOM 523 CB LEU A 55 -6.555 5.124 10.505 1.00 22.10 C ATOM 524 CG LEU A 55 -5.030 5.343 10.471 1.00 21.09 C ATOM 525 CD1 LEU A 55 -4.681 6.772 10.125 1.00 24.92 C ATOM 526 CD2 LEU A 55 -4.373 4.901 11.783 1.00 24.26 C ATOM 527 H LEU A 55 -6.389 3.430 8.554 1.00 0.00 H ATOM 528 N ASN A 56 -9.344 3.774 10.150 1.00 23.63 N ATOM 529 CA ASN A 56 -10.777 3.647 10.514 1.00 26.35 C ATOM 530 C ASN A 56 -11.113 2.245 11.059 1.00 24.83 C ATOM 531 O ASN A 56 -11.786 2.124 12.109 1.00 23.09 O ATOM 532 CB ASN A 56 -11.646 3.974 9.329 1.00 31.94 C ATOM 533 CG ASN A 56 -11.687 5.475 9.031 1.00 40.68 C ATOM 534 OD1 ASN A 56 -11.427 6.320 9.901 1.00 43.97 O ATOM 535 ND2 ASN A 56 -12.045 5.807 7.808 1.00 45.15 N ATOM 536 HD22 ASN A 56 -12.254 5.067 7.108 1.00 0.00 H ATOM 537 HD21 ASN A 56 -12.118 6.810 7.542 1.00 0.00 H ATOM 538 H ASN A 56 -9.077 4.037 9.180 1.00 0.00 H ATOM 539 N ASN A 57 -10.614 1.224 10.401 1.00 21.97 N ATOM 540 CA ASN A 57 -10.831 -0.148 10.850 1.00 22.70 C ATOM 541 C ASN A 57 -10.223 -0.444 12.221 1.00 21.37 C ATOM 542 O ASN A 57 -10.876 -1.117 13.074 1.00 23.53 O ATOM 543 CB ASN A 57 -10.361 -1.141 9.815 1.00 22.68 C ATOM 544 CG ASN A 57 -10.605 -2.590 10.242 1.00 23.52 C ATOM 545 OD1 ASN A 57 -9.673 -3.298 10.495 1.00 22.52 O ATOM 546 ND2 ASN A 57 -11.851 -2.998 10.341 1.00 25.12 N ATOM 547 HD22 ASN A 57 -12.630 -2.349 10.111 1.00 0.00 H ATOM 548 HD21 ASN A 57 -12.057 -3.970 10.649 1.00 0.00 H ATOM 549 H ASN A 57 -10.053 1.396 9.543 1.00 0.00 H ATOM 550 N ILE A 58 -9.018 0.076 12.473 1.00 20.54 N ATOM 551 CA ILE A 58 -8.378 -0.058 13.776 1.00 19.50 C ATOM 552 C ILE A 58 -9.213 0.651 14.858 1.00 19.76 C ATOM 553 O ILE A 58 -9.540 0.050 15.887 1.00 21.76 O ATOM 554 CB ILE A 58 -6.955 0.513 13.721 1.00 20.26 C ATOM 555 CG1 ILE A 58 -6.055 -0.414 12.910 1.00 20.92 C ATOM 556 CG2 ILE A 58 -6.390 0.870 15.090 1.00 20.87 C ATOM 557 CD1 ILE A 58 -4.827 0.274 12.377 1.00 22.27 C ATOM 558 H ILE A 58 -8.522 0.591 11.718 1.00 0.00 H ATOM 559 N ILE A 59 -9.633 1.897 14.591 1.00 19.98 N ATOM 560 CA ILE A 59 -10.430 2.644 15.541 1.00 23.18 C ATOM 561 C ILE A 59 -11.795 1.980 15.787 1.00 23.17 C ATOM 562 O ILE A 59 -12.260 1.953 16.946 1.00 21.40 O ATOM 563 CB ILE A 59 -10.629 4.117 15.068 1.00 26.04 C ATOM 564 CG1 ILE A 59 -9.271 4.833 15.061 1.00 30.90 C ATOM 565 CG2 ILE A 59 -11.657 4.840 15.947 1.00 29.81 C ATOM 566 CD1 ILE A 59 -8.478 4.656 16.324 1.00 35.45 C ATOM 567 H ILE A 59 -9.381 2.335 13.682 1.00 0.00 H ATOM 568 N GLU A 60 -12.412 1.440 14.736 1.00 20.69 N ATOM 569 CA GLU A 60 -13.671 0.673 14.862 1.00 23.46 C ATOM 570 C GLU A 60 -13.567 -0.433 15.917 1.00 23.56 C ATOM 571 O GLU A 60 -14.540 -0.702 16.636 1.00 24.39 O ATOM 572 CB GLU A 60 -14.123 0.064 13.514 1.00 23.65 C ATOM 573 CG GLU A 60 -14.750 1.067 12.549 1.00 26.00 C ATOM 574 CD GLU A 60 -16.135 1.515 12.933 1.00 27.62 C ATOM 575 OE1 GLU A 60 -16.682 0.972 13.935 1.00 28.85 O ATOM 576 OE2 GLU A 60 -16.698 2.453 12.302 1.00 26.66 O ATOM 577 H GLU A 60 -11.993 1.562 13.792 1.00 0.00 H ATOM 578 N ASN A 61 -12.381 -1.015 15.986 1.00 22.14 N ATOM 579 CA ASN A 61 -12.025 -2.113 16.878 1.00 24.05 C ATOM 580 C ASN A 61 -11.361 -1.734 18.215 1.00 24.89 C ATOM 581 O ASN A 61 -11.051 -2.645 19.047 1.00 24.61 O ATOM 582 CB ASN A 61 -11.186 -3.099 16.064 1.00 22.27 C ATOM 583 CG ASN A 61 -12.049 -3.884 15.082 1.00 26.44 C ATOM 584 OD1 ASN A 61 -12.747 -4.760 15.510 1.00 28.81 O ATOM 585 ND2 ASN A 61 -12.058 -3.539 13.808 1.00 28.10 N ATOM 586 HD22 ASN A 61 -11.439 -2.774 13.472 1.00 0.00 H ATOM 587 HD21 ASN A 61 -12.684 -4.032 13.140 1.00 0.00 H ATOM 588 H ASN A 61 -11.639 -0.659 15.350 1.00 0.00 H ATOM 589 N ASN A 62 -11.291 -0.432 18.511 1.00 22.78 N ATOM 590 CA ASN A 62 -10.625 0.027 19.698 1.00 25.10 C ATOM 591 C ASN A 62 -11.571 0.070 20.898 1.00 26.46 C ATOM 592 O ASN A 62 -12.314 1.001 21.070 1.00 29.06 O ATOM 593 CB ASN A 62 -9.986 1.401 19.507 1.00 24.07 C ATOM 594 CG ASN A 62 -9.223 1.842 20.779 1.00 23.56 C ATOM 595 OD1 ASN A 62 -8.769 0.974 21.545 1.00 23.60 O ATOM 596 ND2 ASN A 62 -9.140 3.161 21.030 1.00 26.41 N ATOM 597 HD22 ASN A 62 -9.537 3.845 20.355 1.00 0.00 H ATOM 598 HD21 ASN A 62 -8.679 3.497 21.900 1.00 0.00 H ATOM 599 H ASN A 62 -11.727 0.261 17.870 1.00 0.00 H ATOM 600 N ASP A 63 -11.526 -1.014 21.682 1.00 28.66 N ATOM 601 CA ASP A 63 -12.266 -1.163 22.917 1.00 34.98 C ATOM 602 C ASP A 63 -11.343 -1.000 24.143 1.00 36.90 C ATOM 603 O ASP A 63 -11.815 -1.190 25.273 1.00 37.20 O ATOM 604 CB ASP A 63 -13.017 -2.505 23.003 1.00 38.45 C ATOM 605 CG ASP A 63 -12.150 -3.721 22.713 1.00 41.87 C ATOM 606 OD1 ASP A 63 -11.007 -3.612 22.253 1.00 45.04 O ATOM 607 OD2 ASP A 63 -12.633 -4.839 22.997 1.00 45.46 O ATOM 608 H ASP A 63 -10.918 -1.803 21.383 1.00 0.00 H ATOM 609 N GLY A 64 -10.064 -0.682 23.914 1.00 30.33 N ATOM 610 CA GLY A 64 -8.960 -0.953 24.878 1.00 26.18 C ATOM 611 C GLY A 64 -8.866 0.318 25.656 1.00 29.79 C ATOM 612 O GLY A 64 -9.796 1.173 25.580 1.00 31.41 O ATOM 613 H GLY A 64 -9.827 -0.220 23.013 1.00 0.00 H ATOM 614 N PRO A 65 -7.799 0.443 26.446 1.00 25.89 N ATOM 615 CA PRO A 65 -7.848 1.534 27.427 1.00 25.88 C ATOM 616 C PRO A 65 -7.370 2.841 26.863 1.00 25.41 C ATOM 617 O PRO A 65 -7.424 3.831 27.563 1.00 25.14 O ATOM 618 CB PRO A 65 -6.896 1.031 28.535 1.00 25.56 C ATOM 619 CG PRO A 65 -5.933 0.192 27.789 1.00 25.20 C ATOM 620 CD PRO A 65 -6.723 -0.512 26.742 1.00 24.94 C ATOM 621 N PHE A 66 -6.797 2.834 25.667 1.00 22.29 N ATOM 622 CA PHE A 66 -6.210 4.055 25.062 1.00 23.30 C ATOM 623 C PHE A 66 -7.237 4.810 24.255 1.00 25.65 C ATOM 624 O PHE A 66 -8.110 4.225 23.619 1.00 24.74 O ATOM 625 CB PHE A 66 -5.009 3.726 24.185 1.00 22.73 C ATOM 626 CG PHE A 66 -3.875 3.018 24.917 1.00 21.02 C ATOM 627 CD1 PHE A 66 -3.032 3.737 25.759 1.00 22.43 C ATOM 628 CD2 PHE A 66 -3.633 1.665 24.728 1.00 20.75 C ATOM 629 CE1 PHE A 66 -2.025 3.093 26.456 1.00 21.70 C ATOM 630 CE2 PHE A 66 -2.574 1.021 25.377 1.00 20.93 C ATOM 631 CZ PHE A 66 -1.765 1.752 26.237 1.00 22.19 C ATOM 632 H PHE A 66 -6.758 1.941 25.135 1.00 0.00 H ATOM 633 N GLU A 67 -7.076 6.108 24.213 1.00 25.29 N ATOM 634 CA GLU A 67 -7.850 6.978 23.318 1.00 27.54 C ATOM 635 C GLU A 67 -7.588 6.681 21.856 1.00 25.20 C ATOM 636 O GLU A 67 -6.511 6.221 21.488 1.00 22.57 O ATOM 637 CB GLU A 67 -7.551 8.454 23.580 1.00 30.09 C ATOM 638 CG GLU A 67 -7.913 8.898 24.985 1.00 32.39 C ATOM 639 CD GLU A 67 -9.345 8.520 25.408 1.00 39.63 C ATOM 640 OE1 GLU A 67 -10.292 8.938 24.720 1.00 43.41 O ATOM 641 OE2 GLU A 67 -9.522 7.765 26.398 1.00 43.87 O ATOM 642 H GLU A 67 -6.369 6.542 24.841 1.00 0.00 H ATOM 643 N ASN A 68 -8.594 6.946 21.032 1.00 27.10 N ATOM 644 CA ASN A 68 -8.430 6.710 19.573 1.00 24.44 C ATOM 645 C ASN A 68 -7.234 7.489 18.999 1.00 26.25 C ATOM 646 O ASN A 68 -6.515 6.968 18.152 1.00 24.14 O ATOM 647 CB ASN A 68 -9.730 7.088 18.842 1.00 26.81 C ATOM 648 CG ASN A 68 -10.893 6.123 19.157 1.00 27.06 C ATOM 649 OD1 ASN A 68 -10.692 4.958 19.519 1.00 27.67 O ATOM 650 ND2 ASN A 68 -12.099 6.605 18.996 1.00 30.32 N ATOM 651 HD22 ASN A 68 -12.229 7.591 18.690 1.00 0.00 H ATOM 652 HD21 ASN A 68 -12.928 6.003 19.174 1.00 0.00 H ATOM 653 H ASN A 68 -9.492 7.316 21.404 1.00 0.00 H ATOM 654 N SER A 69 -7.050 8.747 19.398 1.00 27.32 N ATOM 655 CA SER A 69 -5.933 9.564 18.855 1.00 26.04 C ATOM 656 C SER A 69 -4.559 8.935 19.187 1.00 25.63 C ATOM 657 O SER A 69 -3.601 8.969 18.369 1.00 24.27 O ATOM 658 CB SER A 69 -6.019 10.972 19.460 1.00 28.74 C ATOM 659 OG SER A 69 -6.033 10.897 20.872 1.00 27.63 O ATOM 660 HG SER A 69 -6.817 10.369 21.166 1.00 0.00 H ATOM 661 H SER A 69 -7.696 9.163 20.099 1.00 0.00 H ATOM 662 N THR A 70 -4.479 8.340 20.372 1.00 23.90 N ATOM 663 CA THR A 70 -3.232 7.651 20.853 1.00 24.33 C ATOM 664 C THR A 70 -2.939 6.418 20.020 1.00 21.57 C ATOM 665 O THR A 70 -1.819 6.210 19.471 1.00 20.32 O ATOM 666 CB THR A 70 -3.391 7.281 22.328 1.00 23.50 C ATOM 667 OG1 THR A 70 -3.698 8.459 23.108 1.00 25.94 O ATOM 668 CG2 THR A 70 -2.126 6.628 22.882 1.00 23.25 C ATOM 669 HG1 THR A 70 -3.798 8.206 24.060 1.00 0.00 H ATOM 670 H THR A 70 -5.313 8.351 20.993 1.00 0.00 H ATOM 671 N ILE A 71 -3.980 5.627 19.821 1.00 21.28 N ATOM 672 CA ILE A 71 -3.905 4.455 18.964 1.00 19.39 C ATOM 673 C ILE A 71 -3.516 4.867 17.535 1.00 20.91 C ATOM 674 O ILE A 71 -2.638 4.235 16.936 1.00 19.57 O ATOM 675 CB ILE A 71 -5.212 3.665 18.959 1.00 19.83 C ATOM 676 CG1 ILE A 71 -5.438 3.015 20.347 1.00 21.52 C ATOM 677 CG2 ILE A 71 -5.250 2.616 17.827 1.00 19.78 C ATOM 678 CD1 ILE A 71 -4.330 2.091 20.853 1.00 20.26 C ATOM 679 H ILE A 71 -4.880 5.850 20.292 1.00 0.00 H ATOM 680 N GLN A 72 -4.148 5.906 17.013 1.00 20.68 N ATOM 681 CA GLN A 72 -3.766 6.415 15.679 1.00 25.15 C ATOM 682 C GLN A 72 -2.290 6.817 15.604 1.00 26.62 C ATOM 683 O GLN A 72 -1.604 6.495 14.597 1.00 27.02 O ATOM 684 CB GLN A 72 -4.655 7.576 15.282 1.00 29.12 C ATOM 685 CG GLN A 72 -4.275 8.251 13.980 1.00 34.52 C ATOM 686 CD GLN A 72 -5.445 9.010 13.360 1.00 40.61 C ATOM 687 OE1 GLN A 72 -6.573 8.492 13.198 1.00 43.72 O ATOM 688 NE2 GLN A 72 -5.188 10.252 13.032 1.00 46.80 N ATOM 689 HE22 GLN A 72 -4.237 10.644 13.183 1.00 0.00 H ATOM 690 HE21 GLN A 72 -5.935 10.846 12.620 1.00 0.00 H ATOM 691 H GLN A 72 -4.916 6.366 17.543 1.00 0.00 H ATOM 692 N HIS A 73 -1.801 7.547 16.615 1.00 24.73 N ATOM 693 CA HIS A 73 -0.385 7.955 16.653 1.00 26.20 C ATOM 694 C HIS A 73 0.555 6.737 16.529 1.00 25.45 C ATOM 695 O HIS A 73 1.492 6.720 15.729 1.00 25.09 O ATOM 696 CB HIS A 73 -0.001 8.675 17.965 1.00 27.92 C ATOM 697 CG HIS A 73 -0.690 9.988 18.221 1.00 30.03 C ATOM 698 ND1 HIS A 73 -1.104 10.844 17.224 1.00 30.87 N ATOM 699 CD2 HIS A 73 -1.004 10.597 19.395 1.00 29.10 C ATOM 700 CE1 HIS A 73 -1.660 11.915 17.774 1.00 31.66 C ATOM 701 NE2 HIS A 73 -1.615 11.784 19.085 1.00 30.21 N ATOM 702 H HIS A 73 -2.434 7.832 17.390 1.00 0.00 H ATOM 703 N ILE A 74 0.273 5.707 17.324 1.00 21.60 N ATOM 704 CA ILE A 74 1.096 4.499 17.331 1.00 21.20 C ATOM 705 C ILE A 74 1.028 3.838 15.941 1.00 19.72 C ATOM 706 O ILE A 74 2.077 3.473 15.358 1.00 19.60 O ATOM 707 CB ILE A 74 0.671 3.493 18.427 1.00 17.25 C ATOM 708 CG1 ILE A 74 0.922 4.060 19.844 1.00 20.62 C ATOM 709 CG2 ILE A 74 1.336 2.189 18.250 1.00 19.02 C ATOM 710 CD1 ILE A 74 0.168 3.217 20.887 1.00 21.45 C ATOM 711 H ILE A 74 -0.552 5.763 17.955 1.00 0.00 H ATOM 712 N PHE A 75 -0.198 3.686 15.382 1.00 17.58 N ATOM 713 CA PHE A 75 -0.279 2.985 14.083 1.00 18.60 C ATOM 714 C PHE A 75 0.304 3.777 12.932 1.00 18.77 C ATOM 715 O PHE A 75 0.876 3.189 11.988 1.00 18.40 O ATOM 716 CB PHE A 75 -1.684 2.493 13.780 1.00 18.52 C ATOM 717 CG PHE A 75 -1.974 1.176 14.438 1.00 18.47 C ATOM 718 CD1 PHE A 75 -1.601 -0.012 13.809 1.00 16.55 C ATOM 719 CD2 PHE A 75 -2.508 1.125 15.704 1.00 20.10 C ATOM 720 CE1 PHE A 75 -1.808 -1.228 14.432 1.00 17.85 C ATOM 721 CE2 PHE A 75 -2.723 -0.087 16.346 1.00 20.33 C ATOM 722 CZ PHE A 75 -2.391 -1.269 15.692 1.00 18.75 C ATOM 723 H PHE A 75 -1.052 4.050 15.851 1.00 0.00 H ATOM 724 N LYS A 76 0.263 5.100 13.036 1.00 19.49 N ATOM 725 CA LYS A 76 0.955 5.919 12.005 1.00 22.95 C ATOM 726 C LYS A 76 2.455 5.660 11.987 1.00 22.99 C ATOM 727 O LYS A 76 3.083 5.612 10.903 1.00 22.38 O ATOM 728 CB LYS A 76 0.645 7.401 12.196 1.00 23.13 C ATOM 729 CG LYS A 76 -0.710 7.771 11.627 1.00 25.36 C ATOM 730 CD LYS A 76 -0.887 9.275 11.477 1.00 31.59 C ATOM 731 CE LYS A 76 -2.076 9.622 10.602 1.00 38.27 C ATOM 732 NZ LYS A 76 -1.951 11.063 10.174 1.00 44.41 N ATOM 733 HZ1 LYS A 76 -1.939 11.674 11.016 1.00 0.00 H ATOM 734 HZ2 LYS A 76 -1.068 11.189 9.640 1.00 0.00 H ATOM 735 HZ3 LYS A 76 -2.761 11.316 9.572 1.00 0.00 H ATOM 736 H LYS A 76 -0.243 5.555 13.823 1.00 0.00 H ATOM 737 N GLU A 77 3.048 5.469 13.143 1.00 21.32 N ATOM 738 CA GLU A 77 4.457 5.079 13.192 1.00 24.02 C ATOM 739 C GLU A 77 4.697 3.696 12.587 1.00 20.57 C ATOM 740 O GLU A 77 5.699 3.490 11.858 1.00 19.30 O ATOM 741 CB GLU A 77 5.000 5.097 14.610 1.00 26.14 C ATOM 742 CG GLU A 77 5.093 6.431 15.232 1.00 35.20 C ATOM 743 CD GLU A 77 6.063 7.375 14.585 1.00 38.02 C ATOM 744 OE1 GLU A 77 7.096 6.931 14.027 1.00 36.82 O ATOM 745 OE2 GLU A 77 5.738 8.553 14.645 1.00 43.95 O ATOM 746 H GLU A 77 2.514 5.595 14.027 1.00 0.00 H ATOM 747 N ILE A 78 3.791 2.764 12.851 1.00 19.91 N ATOM 748 CA ILE A 78 3.884 1.437 12.256 1.00 18.53 C ATOM 749 C ILE A 78 3.812 1.496 10.696 1.00 19.72 C ATOM 750 O ILE A 78 4.620 0.848 9.963 1.00 17.66 O ATOM 751 CB ILE A 78 2.838 0.501 12.863 1.00 19.74 C ATOM 752 CG1 ILE A 78 3.173 0.195 14.318 1.00 18.98 C ATOM 753 CG2 ILE A 78 2.741 -0.795 12.084 1.00 18.97 C ATOM 754 CD1 ILE A 78 2.078 -0.537 15.079 1.00 20.50 C ATOM 755 H ILE A 78 3.002 2.984 13.492 1.00 0.00 H ATOM 756 N PHE A 79 2.871 2.286 10.208 1.00 19.29 N ATOM 757 CA PHE A 79 2.709 2.503 8.774 1.00 19.50 C ATOM 758 C PHE A 79 3.891 3.196 8.161 1.00 17.52 C ATOM 759 O PHE A 79 4.397 2.781 7.093 1.00 19.26 O ATOM 760 CB PHE A 79 1.383 3.210 8.412 1.00 19.12 C ATOM 761 CG PHE A 79 0.144 2.565 8.960 1.00 19.24 C ATOM 762 CD1 PHE A 79 0.077 1.222 9.254 1.00 19.89 C ATOM 763 CD2 PHE A 79 -0.999 3.343 9.167 1.00 24.00 C ATOM 764 CE1 PHE A 79 -1.072 0.610 9.757 1.00 21.58 C ATOM 765 CE2 PHE A 79 -2.166 2.755 9.685 1.00 22.07 C ATOM 766 CZ PHE A 79 -2.190 1.402 9.994 1.00 20.49 C ATOM 767 H PHE A 79 2.226 2.768 10.867 1.00 0.00 H ATOM 768 N LYS A 80 4.332 4.299 8.762 1.00 18.26 N ATOM 769 CA LYS A 80 5.497 4.982 8.274 1.00 21.63 C ATOM 770 C LYS A 80 6.685 4.041 8.096 1.00 20.83 C ATOM 771 O LYS A 80 7.407 4.053 7.040 1.00 22.84 O ATOM 772 CB LYS A 80 5.830 6.113 9.244 1.00 24.51 C ATOM 773 CG LYS A 80 7.063 6.899 8.875 1.00 28.92 C ATOM 774 CD LYS A 80 7.294 8.054 9.867 1.00 31.08 C ATOM 775 CE LYS A 80 8.379 8.970 9.377 1.00 39.76 C ATOM 776 NZ LYS A 80 9.703 8.423 9.771 1.00 45.07 N ATOM 777 HZ1 LYS A 80 9.752 8.349 10.807 1.00 0.00 H ATOM 778 HZ2 LYS A 80 9.827 7.481 9.349 1.00 0.00 H ATOM 779 HZ3 LYS A 80 10.454 9.058 9.432 1.00 0.00 H ATOM 780 H LYS A 80 3.828 4.670 9.593 1.00 0.00 H ATOM 781 N ALA A 81 6.897 3.197 9.090 1.00 19.77 N ATOM 782 CA ALA A 81 7.913 2.164 9.006 1.00 21.26 C ATOM 783 C ALA A 81 7.716 1.195 7.842 1.00 19.31 C ATOM 784 O ALA A 81 8.721 0.888 7.111 1.00 20.34 O ATOM 785 CB ALA A 81 7.967 1.373 10.323 1.00 20.63 C ATOM 786 H ALA A 81 6.322 3.275 9.953 1.00 0.00 H ATOM 787 N GLY A 82 6.477 0.757 7.631 1.00 19.21 N ATOM 788 CA GLY A 82 6.162 -0.136 6.510 1.00 17.72 C ATOM 789 C GLY A 82 6.529 0.501 5.166 1.00 19.26 C ATOM 790 O GLY A 82 7.119 -0.143 4.276 1.00 20.61 O ATOM 791 H GLY A 82 5.716 1.054 8.274 1.00 0.00 H ATOM 792 N LEU A 83 6.133 1.752 4.987 1.00 20.38 N ATOM 793 CA LEU A 83 6.420 2.453 3.744 1.00 23.54 C ATOM 794 C LEU A 83 7.923 2.561 3.509 1.00 24.02 C ATOM 795 O LEU A 83 8.422 2.297 2.386 1.00 25.88 O ATOM 796 CB LEU A 83 5.759 3.815 3.747 1.00 26.70 C ATOM 797 CG LEU A 83 5.854 4.566 2.433 1.00 29.39 C ATOM 798 CD1 LEU A 83 4.849 5.693 2.519 1.00 30.31 C ATOM 799 CD2 LEU A 83 7.218 5.129 2.089 1.00 32.61 C ATOM 800 H LEU A 83 5.611 2.239 5.743 1.00 0.00 H ATOM 801 N GLU A 84 8.647 2.973 4.553 1.00 24.58 N ATOM 802 CA GLU A 84 10.105 3.061 4.472 1.00 28.12 C ATOM 803 C GLU A 84 10.739 1.729 4.084 1.00 27.77 C ATOM 804 O GLU A 84 11.666 1.696 3.260 1.00 25.93 O ATOM 805 CB GLU A 84 10.636 3.590 5.793 1.00 29.77 C ATOM 806 CG GLU A 84 10.407 5.083 5.897 1.00 34.58 C ATOM 807 CD GLU A 84 10.897 5.706 7.191 1.00 38.59 C ATOM 808 OE1 GLU A 84 11.593 5.055 7.990 1.00 48.63 O ATOM 809 OE2 GLU A 84 10.539 6.858 7.364 1.00 44.64 O ATOM 810 H GLU A 84 8.167 3.235 5.437 1.00 0.00 H ATOM 811 N LEU A 85 10.238 0.648 4.656 1.00 24.03 N ATOM 812 CA LEU A 85 10.710 -0.688 4.299 1.00 26.20 C ATOM 813 C LEU A 85 10.506 -1.012 2.836 1.00 25.52 C ATOM 814 O LEU A 85 11.416 -1.533 2.189 1.00 26.17 O ATOM 815 CB LEU A 85 10.008 -1.749 5.156 1.00 25.22 C ATOM 816 CG LEU A 85 10.448 -3.171 4.950 1.00 27.11 C ATOM 817 CD1 LEU A 85 11.901 -3.311 5.299 1.00 31.13 C ATOM 818 CD2 LEU A 85 9.612 -4.070 5.856 1.00 26.50 C ATOM 819 H LEU A 85 9.493 0.750 5.374 1.00 0.00 H ATOM 820 N GLN A 86 9.348 -0.670 2.293 1.00 24.82 N ATOM 821 CA GLN A 86 9.081 -0.900 0.880 1.00 28.11 C ATOM 822 C GLN A 86 10.001 -0.088 0.016 1.00 32.19 C ATOM 823 O GLN A 86 10.430 -0.542 -1.031 1.00 32.64 O ATOM 824 CB GLN A 86 7.669 -0.510 0.487 1.00 25.71 C ATOM 825 CG GLN A 86 6.570 -1.254 1.167 1.00 23.84 C ATOM 826 CD GLN A 86 5.216 -0.734 0.751 1.00 24.88 C ATOM 827 OE1 GLN A 86 5.026 0.449 0.636 1.00 25.19 O ATOM 828 NE2 GLN A 86 4.259 -1.649 0.507 1.00 24.79 N ATOM 829 HE22 GLN A 86 4.467 -2.662 0.619 1.00 0.00 H ATOM 830 HE21 GLN A 86 3.312 -1.343 0.206 1.00 0.00 H ATOM 831 H GLN A 86 8.616 -0.229 2.886 1.00 0.00 H ATOM 832 N GLU A 87 10.257 1.145 0.451 1.00 34.81 N ATOM 833 CA GLU A 87 11.053 2.076 -0.341 1.00 39.18 C ATOM 834 C GLU A 87 12.582 1.787 -0.255 1.00 39.89 C ATOM 835 O GLU A 87 13.350 2.367 -1.007 1.00 44.37 O ATOM 836 CB GLU A 87 10.672 3.529 0.026 1.00 39.84 C ATOM 837 CG GLU A 87 9.164 3.873 -0.124 1.00 38.11 C ATOM 838 CD GLU A 87 8.679 4.338 -1.514 1.00 40.27 C ATOM 839 OE1 GLU A 87 9.105 3.778 -2.554 1.00 43.19 O ATOM 840 OE2 GLU A 87 7.809 5.243 -1.559 1.00 33.63 O ATOM 841 H GLU A 87 9.882 1.449 1.372 1.00 0.00 H ATOM 842 N GLU A 88 13.003 0.881 0.636 1.00 42.39 N ATOM 843 CA GLU A 88 14.363 0.318 0.653 1.00 48.99 C ATOM 844 C GLU A 88 14.670 -0.392 -0.664 1.00 58.25 C ATOM 845 O GLU A 88 15.732 -0.965 -0.825 1.00 55.63 O ATOM 846 CB GLU A 88 14.535 -0.697 1.797 1.00 54.65 C ATOM 847 CG GLU A 88 14.960 -0.139 3.129 1.00 51.18 C ATOM 848 CD GLU A 88 15.015 -1.211 4.216 1.00 52.83 C ATOM 849 OE1 GLU A 88 15.305 -2.398 3.946 1.00 55.30 O ATOM 850 OE2 GLU A 88 14.753 -0.849 5.370 1.00 51.36 O ATOM 851 H GLU A 88 12.330 0.556 1.359 1.00 0.00 H TER 852 GLU A 88 HETATM 853 O HOH 1 12.069 -5.727 12.509 1.00 27.20 O HETATM 854 O HOH 2 -15.932 2.685 9.870 1.00 43.47 O HETATM 855 O HOH 3 15.326 -2.525 7.226 1.00 38.70 O HETATM 856 O HOH 4 1.697 -0.579 -0.314 1.00 26.46 O HETATM 857 O HOH 5 5.036 -14.321 13.052 1.00 35.53 O HETATM 858 O HOH 6 0.991 2.240 -2.835 1.00 43.94 O HETATM 859 O HOH 7 2.294 -14.996 27.014 1.00 53.05 O HETATM 860 O HOH 8 8.931 -4.376 -0.947 1.00 35.84 O HETATM 861 O HOH 9 5.811 -1.315 10.992 1.00 33.06 O HETATM 862 O HOH 10 4.407 -10.106 -3.511 1.00 26.85 O HETATM 863 O HOH 11 -1.063 -2.079 3.587 1.00 31.46 O HETATM 864 O HOH 12 8.084 4.916 12.527 1.00 33.24 O HETATM 865 O HOH 13 2.843 9.120 14.791 1.00 46.17 O HETATM 866 O HOH 14 -12.153 1.321 7.073 1.00 31.27 O HETATM 867 O HOH 15 -8.585 3.937 30.016 1.00 41.56 O HETATM 868 O HOH 16 -13.035 -5.259 11.313 1.00 46.23 O HETATM 869 O HOH 17 11.249 -10.058 31.767 1.00 45.63 O HETATM 870 O HOH 18 4.383 11.634 10.748 1.00 52.37 O HETATM 871 O HOH 19 -7.657 -0.966 1.748 1.00 37.68 O HETATM 872 O HOH 20 0.785 -13.220 20.223 1.00 31.22 O HETATM 873 O HOH 21 -10.862 8.078 22.157 1.00 34.93 O HETATM 874 O HOH 22 9.024 7.740 2.920 1.00 46.93 O HETATM 875 O HOH 23 10.809 -5.403 27.125 1.00 40.09 O HETATM 876 O HOH 24 8.918 8.287 5.596 1.00 50.90 O HETATM 877 O HOH 25 7.695 -12.320 13.081 1.00 34.52 O HETATM 878 O HOH 26 -8.541 -4.942 22.494 1.00 36.55 O HETATM 879 O HOH 27 -4.498 9.426 5.157 1.00 37.34 O HETATM 880 O HOH 28 -9.235 -4.704 19.689 1.00 38.84 O HETATM 881 O HOH 29 8.927 -2.355 -2.645 1.00 41.81 O HETATM 882 O HOH 30 -4.801 7.086 25.648 1.00 30.85 O HETATM 883 O HOH 31 -13.546 3.403 19.070 1.00 46.28 O HETATM 884 O HOH 32 8.930 -12.181 10.650 1.00 40.87 O HETATM 885 O HOH 33 10.982 -7.557 26.121 1.00 38.08 O HETATM 886 O HOH 34 -11.105 5.343 26.778 1.00 57.20 O HETATM 887 O HOH 35 6.692 -13.368 8.232 1.00 44.14 O HETATM 888 O HOH 36 3.047 -12.603 18.670 1.00 21.17 O HETATM 889 O HOH 37 2.434 -14.439 16.784 1.00 33.63 O HETATM 890 O HOH 38 4.502 -3.283 9.748 1.00 33.78 O HETATM 891 O HOH 39 8.759 -10.209 2.958 1.00 39.49 O HETATM 892 O HOH 40 -11.061 3.880 24.170 1.00 58.61 O HETATM 893 O HOH 41 -9.264 10.203 20.857 1.00 35.61 O HETATM 894 O HOH 42 9.427 -5.049 45.117 1.00 47.46 O HETATM 895 O HOH 43 -4.339 -1.144 -6.471 1.00 67.19 O HETATM 896 O HOH 44 -8.121 1.692 0.809 1.00 41.85 O HETATM 897 O HOH 45 10.871 0.813 40.422 1.00 60.41 O HETATM 898 O HOH 46 10.185 5.497 10.929 1.00 46.36 O HETATM 899 O HOH 47 -13.664 -5.229 18.671 1.00 48.92 O HETATM 900 O HOH 48 13.824 -8.791 -0.842 1.00 55.32 O HETATM 901 O HOH 49 -12.397 9.986 18.720 1.00 44.10 O HETATM 902 O HOH 50 -10.409 -0.396 28.589 1.00 57.50 O HETATM 903 O HOH 51 8.994 -14.020 33.662 1.00 44.95 O HETATM 904 O HOH 52 4.248 -12.272 3.933 1.00 38.23 O HETATM 905 O HOH 53 1.699 -16.625 17.542 1.00 51.50 O HETATM 906 O HOH 54 -4.972 13.693 17.695 1.00 52.40 O HETATM 907 O HOH 55 -16.154 6.166 20.304 1.00 55.48 O HETATM 908 O HOH 56 -1.415 -12.543 19.157 1.00 33.24 O HETATM 909 O HOH 57 0.358 -15.878 19.842 1.00 39.38 O HETATM 910 CAX MOL A 58 3.885 7.779 6.356 1.00 -0.04 C HETATM 911 CAV MOL A 58 4.702 8.807 6.798 1.00 0.11 C HETATM 912 OAW MOL A 58 5.853 9.159 6.079 1.00 -0.34 O HETATM 913 H2 MOL A 58 6.293 9.877 6.519 1.00 0.24 H HETATM 914 CAT MOL A 58 4.441 9.437 8.006 1.00 0.11 C HETATM 915 OAU MOL A 58 5.299 10.437 8.466 1.00 -0.34 O HETATM 916 H3 MOL A 58 4.983 10.764 9.300 1.00 0.24 H HETATM 917 CAS MOL A 58 3.338 9.075 8.763 1.00 -0.05 C HETATM 918 CAR MOL A 58 2.495 8.072 8.320 1.00 -0.08 C HETATM 919 CAQ MOL A 58 2.760 7.417 7.127 1.00 -0.06 C HETATM 920 CAP MOL A 58 1.742 6.359 6.738 1.00 -0.01 C HETATM 921 CAO MOL A 58 2.006 5.739 5.401 1.00 0.06 C HETATM 922 CAM MOL A 58 0.927 4.772 4.966 1.00 0.24 C HETATM 923 OAN MOL A 58 -0.106 4.545 5.524 1.00 -0.37 O HETATM 924 OAL MOL A 58 1.239 4.075 3.828 1.00 -0.27 O HETATM 925 CAK MOL A 58 0.348 3.058 3.402 1.00 0.12 C HETATM 926 CAY MOL A 58 0.408 1.885 4.410 1.00 0.01 C HETATM 927 CAD MOL A 58 1.764 1.232 4.474 1.00 0.12 C HETATM 928 CAB MOL A 58 1.654 0.046 5.422 1.00 0.08 C HETATM 929 OAC MOL A 58 0.643 -0.838 5.254 1.00 -0.55 O HETATM 930 OAA MOL A 58 2.625 -0.133 6.358 1.00 -0.55 O HETATM 931 OAE MOL A 58 2.689 2.128 5.030 1.00 -0.38 O HETATM 932 H13 MOL A 58 2.780 2.882 4.459 1.00 0.21 H HETATM 933 CAF MOL A 58 2.226 0.725 3.082 1.00 0.01 C HETATM 934 CAG MOL A 58 2.272 1.946 2.150 1.00 0.09 C HETATM 935 OAH MOL A 58 2.654 1.564 0.827 1.00 -0.39 O HETATM 936 H17 MOL A 58 2.675 2.333 0.270 1.00 0.21 H HETATM 937 CAI MOL A 58 0.901 2.583 2.043 1.00 0.11 C HETATM 938 OAJ MOL A 58 1.013 3.708 1.205 1.00 -0.39 O HETATM 939 H19 MOL A 58 1.317 3.434 0.348 1.00 0.21 H HETATM 940 H18 MOL A 58 0.201 1.855 1.606 1.00 0.06 H HETATM 941 H16 MOL A 58 2.993 2.675 2.549 1.00 0.06 H HETATM 942 H14 MOL A 58 1.513 -0.018 2.695 1.00 0.03 H HETATM 943 H15 MOL A 58 3.225 0.271 3.158 1.00 0.03 H HETATM 944 H11 MOL A 58 -0.332 1.128 4.111 1.00 0.03 H HETATM 945 H12 MOL A 58 0.156 2.269 5.410 1.00 0.03 H HETATM 946 H10 MOL A 58 -0.680 3.437 3.308 1.00 0.07 H HETATM 947 H8 MOL A 58 2.962 5.197 5.450 1.00 0.05 H HETATM 948 H9 MOL A 58 2.078 6.542 4.652 1.00 0.05 H HETATM 949 H6 MOL A 58 0.746 6.826 6.715 1.00 0.04 H HETATM 950 H7 MOL A 58 1.757 5.565 7.499 1.00 0.04 H HETATM 951 H5 MOL A 58 1.626 7.798 8.906 1.00 0.04 H HETATM 952 H4 MOL A 58 3.136 9.578 9.702 1.00 0.05 H HETATM 953 H1 MOL A 58 4.107 7.260 5.431 1.00 0.04 H CONECT 1 2 9 10 11 CONECT 9 1 CONECT 10 1 CONECT 11 1 CONECT 366 367 377 378 379 CONECT 377 366 CONECT 378 366 CONECT 379 366 CONECT 910 911 919 953 CONECT 911 910 912 914 CONECT 912 911 913 CONECT 913 912 CONECT 914 911 915 917 CONECT 915 914 916 CONECT 916 915 CONECT 917 914 918 952 CONECT 918 917 919 951 CONECT 919 910 918 920 CONECT 920 919 921 949 950 CONECT 921 920 922 947 948 CONECT 922 921 923 924 CONECT 923 922 CONECT 924 922 925 CONECT 925 924 926 937 946 CONECT 926 925 927 944 945 CONECT 927 926 928 931 933 CONECT 928 927 929 930 CONECT 929 928 CONECT 930 928 CONECT 931 927 932 CONECT 932 931 CONECT 933 927 934 942 943 CONECT 934 933 935 937 941 CONECT 935 934 936 CONECT 936 935 CONECT 937 925 934 938 940 CONECT 938 937 939 CONECT 939 938 CONECT 940 937 CONECT 941 934 CONECT 942 933 CONECT 943 933 CONECT 944 926 CONECT 945 926 CONECT 946 925 CONECT 947 921 CONECT 948 921 CONECT 949 920 CONECT 950 920 CONECT 951 918 CONECT 952 917 CONECT 953 910 MASTER 0 0 0 0 0 0 0 0 951 2 52 7 END
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Structure:
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Related entries of code: 5gmu
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
5go2
RCSB PDB
PDBbind
90aa, >5GO2_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
5gmu
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Protein AroA(G)
Ligand Name
7LH
EC.Number
E.C.5.4.99.5; 2.5.1.54
Resolution
1.8(Å)
Affinity (Kd/Ki/IC50)
Kd=480uM
Release Year
2017
Protein/NA Sequence
Check fasta file
Primary Reference
(2017) Sci Rep Vol. 7: pp. 6364-6364
Ligand Properties
Formula
C
1
6
H
2
0
O
9
Molecular Weight
356.325
Exact Mass
356.111
No. of atoms
45
No. of bonds
46
Polar Surface Area
164.75
LOGP Value
0.27 (
Computed with XLOGP3
)
-0.73 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 5
No. of Hydrogen Bond Acceptors: 8
No. of Rotatable Bonds: 10
No. of Nitrogen and Oxygen Atoms: 9
No. of Rings: 2
Canonical SMILES
O=C(O[C@@H]1C[C@](O)(C[C@H]([C@@H]1O)O)C(=O)O)CCc1ccc(c(c1)O)O
InChI String
InChI=1S/C16H20O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1,3,5,11-12,14,17-19,21,24H,2,4,6-7H2,(H,22,23)/t11-,12-,14+,16-/m1/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
P39912
Entrez Gene ID
NCBI Entrez Gene ID:
937853
ASD
Information of known allosteric effects of PDB entries
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