Browse entries in the PDBbind-CN Database
HEADER 6K5T_COMPLEX COMPND 6K5T_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 77 TYR ILE LYS LEU LYS VAL ILE GLY GLN ASP SER SER GLU SEQRES 2 A 77 ILE HIS PHE LYS VAL LYS MET THR THR HIS LEU LYS LYS SEQRES 3 A 77 LEU LYS GLU SER TYR CYS GLN ARG GLN GLY VAL PRO MET SEQRES 4 A 77 ASN SER LEU ARG PHE LEU PHE GLU GLY GLN ARG ILE ALA SEQRES 5 A 77 ASP ASN HIS THR PRO LYS GLU LEU GLY MET GLU GLU GLU SEQRES 6 A 77 ASP VAL ILE GLU VAL TYR GLN GLU GLN THR GLY GLY HET ASP A 78 166 ATOM 1 N TYR A 21 13.614 -6.992 -0.620 1.00 10.00 N ATOM 2 CA TYR A 21 12.228 -6.608 -0.854 1.00 10.00 C ATOM 3 C TYR A 21 11.397 -6.763 0.412 1.00 10.00 C ATOM 4 O TYR A 21 11.609 -7.689 1.198 1.00 10.00 O ATOM 5 CB TYR A 21 11.620 -7.465 -1.966 1.00 10.00 C ATOM 6 CG TYR A 21 11.859 -6.933 -3.362 1.00 10.00 C ATOM 7 CD1 TYR A 21 10.905 -6.145 -3.995 1.00 10.00 C ATOM 8 CD2 TYR A 21 13.021 -7.240 -4.052 1.00 10.00 C ATOM 9 CE1 TYR A 21 11.107 -5.675 -5.278 1.00 10.00 C ATOM 10 CE2 TYR A 21 13.233 -6.769 -5.334 1.00 10.00 C ATOM 11 CZ TYR A 21 12.271 -5.992 -5.943 1.00 10.00 C ATOM 12 OH TYR A 21 12.471 -5.534 -7.227 1.00 10.00 O ATOM 13 HH TYR A 21 11.690 -4.996 -7.510 1.00 0.00 H ATOM 14 HN3 TYR A 21 13.651 -7.986 -0.316 1.00 0.00 H ATOM 15 HN2 TYR A 21 14.020 -6.386 0.122 1.00 0.00 H ATOM 16 HN1 TYR A 21 14.158 -6.877 -1.499 1.00 0.00 H ATOM 17 N ILE A 22 10.459 -5.851 0.600 1.00 10.00 N ATOM 18 CA ILE A 22 9.569 -5.881 1.751 1.00 10.00 C ATOM 19 C ILE A 22 8.183 -6.329 1.302 1.00 10.00 C ATOM 20 O ILE A 22 7.501 -5.606 0.573 1.00 10.00 O ATOM 21 CB ILE A 22 9.458 -4.493 2.424 1.00 10.00 C ATOM 22 CG1 ILE A 22 10.845 -3.859 2.603 1.00 10.00 C ATOM 23 CG2 ILE A 22 8.741 -4.601 3.764 1.00 10.00 C ATOM 24 CD1 ILE A 22 11.775 -4.647 3.502 1.00 10.00 C ATOM 25 H ILE A 22 10.353 -5.087 -0.098 1.00 0.00 H ATOM 26 N LYS A 23 7.774 -7.518 1.716 1.00 10.00 N ATOM 27 CA LYS A 23 6.474 -8.042 1.329 1.00 10.00 C ATOM 28 C LYS A 23 5.426 -7.699 2.375 1.00 10.00 C ATOM 29 O LYS A 23 5.468 -8.199 3.501 1.00 10.00 O ATOM 30 CB LYS A 23 6.540 -9.558 1.117 1.00 10.00 C ATOM 31 CG LYS A 23 5.281 -10.145 0.497 1.00 10.00 C ATOM 32 CD LYS A 23 5.530 -11.534 -0.075 1.00 10.00 C ATOM 33 CE LYS A 23 5.032 -12.631 0.854 1.00 10.00 C ATOM 34 NZ LYS A 23 5.836 -12.726 2.101 1.00 10.00 N ATOM 35 HZ1 LYS A 23 6.826 -12.934 1.859 1.00 0.00 H ATOM 36 HZ2 LYS A 23 5.786 -11.823 2.614 1.00 0.00 H ATOM 37 HZ3 LYS A 23 5.457 -13.487 2.699 1.00 0.00 H ATOM 38 H LYS A 23 8.393 -8.087 2.328 1.00 0.00 H ATOM 39 N LEU A 24 4.500 -6.832 1.998 1.00 10.00 N ATOM 40 CA LEU A 24 3.434 -6.411 2.890 1.00 10.00 C ATOM 41 C LEU A 24 2.199 -7.279 2.680 1.00 10.00 C ATOM 42 O LEU A 24 1.985 -7.816 1.589 1.00 10.00 O ATOM 43 CB LEU A 24 3.091 -4.939 2.644 1.00 10.00 C ATOM 44 CG LEU A 24 4.276 -3.972 2.726 1.00 10.00 C ATOM 45 CD1 LEU A 24 3.902 -2.619 2.145 1.00 10.00 C ATOM 46 CD2 LEU A 24 4.745 -3.823 4.165 1.00 10.00 C ATOM 47 H LEU A 24 4.537 -6.441 1.035 1.00 0.00 H ATOM 48 N LYS A 25 1.392 -7.412 3.719 1.00 10.00 N ATOM 49 CA LYS A 25 0.184 -8.216 3.652 1.00 10.00 C ATOM 50 C LYS A 25 -1.025 -7.339 3.361 1.00 10.00 C ATOM 51 O LYS A 25 -1.496 -6.599 4.228 1.00 10.00 O ATOM 52 CB LYS A 25 -0.029 -8.978 4.960 1.00 10.00 C ATOM 53 CG LYS A 25 0.984 -10.084 5.191 1.00 10.00 C ATOM 54 CD LYS A 25 0.308 -11.393 5.567 1.00 10.00 C ATOM 55 CE LYS A 25 -0.462 -11.981 4.394 1.00 10.00 C ATOM 56 NZ LYS A 25 -1.094 -13.283 4.732 1.00 10.00 N ATOM 57 HZ1 LYS A 25 -0.357 -13.963 5.009 1.00 0.00 H ATOM 58 HZ2 LYS A 25 -1.759 -13.150 5.521 1.00 0.00 H ATOM 59 HZ3 LYS A 25 -1.607 -13.644 3.902 1.00 0.00 H ATOM 60 H LYS A 25 1.629 -6.928 4.608 1.00 0.00 H ATOM 61 N VAL A 26 -1.514 -7.420 2.136 1.00 10.00 N ATOM 62 CA VAL A 26 -2.668 -6.646 1.723 1.00 10.00 C ATOM 63 C VAL A 26 -3.898 -7.547 1.663 1.00 10.00 C ATOM 64 O VAL A 26 -4.249 -8.079 0.606 1.00 10.00 O ATOM 65 CB VAL A 26 -2.433 -5.976 0.348 1.00 10.00 C ATOM 66 CG1 VAL A 26 -3.617 -5.112 -0.052 1.00 10.00 C ATOM 67 CG2 VAL A 26 -1.155 -5.152 0.368 1.00 10.00 C ATOM 68 H VAL A 26 -1.059 -8.056 1.450 1.00 0.00 H ATOM 69 N ILE A 27 -4.530 -7.741 2.811 1.00 10.00 N ATOM 70 CA ILE A 27 -5.712 -8.581 2.897 1.00 10.00 C ATOM 71 C ILE A 27 -6.967 -7.745 2.704 1.00 10.00 C ATOM 72 O ILE A 27 -7.270 -6.864 3.510 1.00 10.00 O ATOM 73 CB ILE A 27 -5.793 -9.314 4.255 1.00 10.00 C ATOM 74 CG1 ILE A 27 -4.512 -10.113 4.519 1.00 10.00 C ATOM 75 CG2 ILE A 27 -7.009 -10.231 4.300 1.00 10.00 C ATOM 76 CD1 ILE A 27 -4.206 -11.154 3.462 1.00 10.00 C ATOM 77 H ILE A 27 -4.171 -7.281 3.672 1.00 0.00 H ATOM 78 N GLY A 28 -7.689 -8.017 1.631 1.00 10.00 N ATOM 79 CA GLY A 28 -8.904 -7.279 1.352 1.00 10.00 C ATOM 80 C GLY A 28 -10.055 -7.695 2.244 1.00 10.00 C ATOM 81 O GLY A 28 -10.036 -8.777 2.836 1.00 10.00 O ATOM 82 H GLY A 28 -7.382 -8.768 0.981 1.00 0.00 H ATOM 83 N GLN A 29 -11.061 -6.831 2.331 1.00 10.00 N ATOM 84 CA GLN A 29 -12.249 -7.085 3.141 1.00 10.00 C ATOM 85 C GLN A 29 -12.966 -8.346 2.661 1.00 10.00 C ATOM 86 O GLN A 29 -13.658 -9.016 3.426 1.00 10.00 O ATOM 87 CB GLN A 29 -13.193 -5.880 3.055 1.00 10.00 C ATOM 88 CG GLN A 29 -14.379 -5.948 4.001 1.00 10.00 C ATOM 89 CD GLN A 29 -13.972 -5.821 5.454 1.00 10.00 C ATOM 90 OE1 GLN A 29 -13.883 -4.720 5.988 1.00 10.00 O ATOM 91 NE2 GLN A 29 -13.728 -6.947 6.101 1.00 10.00 N ATOM 92 HE22 GLN A 29 -13.816 -7.859 5.609 1.00 0.00 H ATOM 93 HE21 GLN A 29 -13.448 -6.921 7.102 1.00 0.00 H ATOM 94 H GLN A 29 -11.000 -5.938 1.801 1.00 0.00 H ATOM 95 N ASP A 30 -12.757 -8.672 1.392 1.00 10.00 N ATOM 96 CA ASP A 30 -13.371 -9.834 0.762 1.00 10.00 C ATOM 97 C ASP A 30 -12.531 -11.094 0.969 1.00 10.00 C ATOM 98 O ASP A 30 -12.774 -12.120 0.331 1.00 10.00 O ATOM 99 CB ASP A 30 -13.549 -9.573 -0.735 1.00 10.00 C ATOM 100 CG ASP A 30 -12.227 -9.455 -1.475 1.00 10.00 C ATOM 101 OD1 ASP A 30 -11.323 -8.734 -0.994 1.00 10.00 O ATOM 102 OD2 ASP A 30 -12.090 -10.073 -2.551 1.00 10.00 O ATOM 103 H ASP A 30 -12.127 -8.072 0.822 1.00 0.00 H ATOM 104 N SER A 31 -11.541 -10.999 1.853 1.00 10.00 N ATOM 105 CA SER A 31 -10.660 -12.119 2.172 1.00 10.00 C ATOM 106 C SER A 31 -9.819 -12.529 0.959 1.00 10.00 C ATOM 107 O SER A 31 -9.895 -13.658 0.477 1.00 10.00 O ATOM 108 CB SER A 31 -11.472 -13.305 2.709 1.00 10.00 C ATOM 109 OG SER A 31 -12.387 -12.881 3.712 1.00 10.00 O ATOM 110 HG SER A 31 -12.898 -13.662 4.042 1.00 0.00 H ATOM 111 H SER A 31 -11.389 -10.091 2.336 1.00 0.00 H ATOM 112 N SER A 32 -9.033 -11.583 0.472 1.00 10.00 N ATOM 113 CA SER A 32 -8.146 -11.801 -0.664 1.00 10.00 C ATOM 114 C SER A 32 -6.697 -11.665 -0.199 1.00 10.00 C ATOM 115 O SER A 32 -6.381 -10.775 0.594 1.00 10.00 O ATOM 116 CB SER A 32 -8.454 -10.769 -1.750 1.00 10.00 C ATOM 117 OG SER A 32 -8.775 -9.513 -1.174 1.00 10.00 O ATOM 118 HG SER A 32 -9.570 -9.612 -0.592 1.00 0.00 H ATOM 119 H SER A 32 -9.049 -10.644 0.919 1.00 0.00 H ATOM 120 N GLU A 33 -5.824 -12.549 -0.663 1.00 10.00 N ATOM 121 CA GLU A 33 -4.424 -12.500 -0.268 1.00 10.00 C ATOM 122 C GLU A 33 -3.581 -11.838 -1.350 1.00 10.00 C ATOM 123 O GLU A 33 -3.222 -12.459 -2.353 1.00 10.00 O ATOM 124 CB GLU A 33 -3.899 -13.902 0.038 1.00 10.00 C ATOM 125 CG GLU A 33 -4.434 -14.475 1.342 1.00 10.00 C ATOM 126 CD GLU A 33 -3.336 -14.905 2.295 1.00 10.00 C ATOM 127 OE1 GLU A 33 -2.352 -14.156 2.466 1.00 10.00 O ATOM 128 OE2 GLU A 33 -3.460 -15.992 2.892 1.00 10.00 O ATOM 129 H GLU A 33 -6.145 -13.289 -1.320 1.00 0.00 H ATOM 130 N ILE A 34 -3.289 -10.563 -1.151 1.00 10.00 N ATOM 131 CA ILE A 34 -2.493 -9.801 -2.097 1.00 10.00 C ATOM 132 C ILE A 34 -1.108 -9.522 -1.518 1.00 10.00 C ATOM 133 O ILE A 34 -0.975 -8.927 -0.446 1.00 10.00 O ATOM 134 CB ILE A 34 -3.182 -8.467 -2.476 1.00 10.00 C ATOM 135 CG1 ILE A 34 -4.618 -8.716 -2.958 1.00 10.00 C ATOM 136 CG2 ILE A 34 -2.380 -7.730 -3.543 1.00 10.00 C ATOM 137 CD1 ILE A 34 -4.708 -9.570 -4.207 1.00 10.00 C ATOM 138 H ILE A 34 -3.640 -10.093 -0.292 1.00 0.00 H ATOM 139 N HIS A 35 -0.085 -9.968 -2.225 1.00 10.00 N ATOM 140 CA HIS A 35 1.293 -9.787 -1.799 1.00 10.00 C ATOM 141 C HIS A 35 1.925 -8.602 -2.511 1.00 10.00 C ATOM 142 O HIS A 35 2.276 -8.688 -3.690 1.00 10.00 O ATOM 143 CB HIS A 35 2.122 -11.041 -2.093 1.00 10.00 C ATOM 144 CG HIS A 35 1.736 -12.240 -1.282 1.00 10.00 C ATOM 145 ND1 HIS A 35 1.634 -13.488 -1.856 1.00 10.00 N ATOM 146 CD2 HIS A 35 1.467 -12.338 0.042 1.00 10.00 C ATOM 147 CE1 HIS A 35 1.305 -14.311 -0.872 1.00 10.00 C ATOM 148 NE2 HIS A 35 1.193 -13.656 0.292 1.00 10.00 N ATOM 149 H HIS A 35 -0.272 -10.466 -3.118 1.00 0.00 H ATOM 150 N PHE A 36 2.067 -7.496 -1.802 1.00 10.00 N ATOM 151 CA PHE A 36 2.675 -6.310 -2.376 1.00 10.00 C ATOM 152 C PHE A 36 4.102 -6.176 -1.864 1.00 10.00 C ATOM 153 O PHE A 36 4.324 -5.887 -0.687 1.00 10.00 O ATOM 154 CB PHE A 36 1.860 -5.059 -2.030 1.00 10.00 C ATOM 155 CG PHE A 36 1.880 -4.003 -3.102 1.00 10.00 C ATOM 156 CD1 PHE A 36 3.043 -3.733 -3.803 1.00 10.00 C ATOM 157 CD2 PHE A 36 0.732 -3.289 -3.408 1.00 10.00 C ATOM 158 CE1 PHE A 36 3.062 -2.771 -4.791 1.00 10.00 C ATOM 159 CE2 PHE A 36 0.745 -2.321 -4.395 1.00 10.00 C ATOM 160 CZ PHE A 36 1.912 -2.063 -5.090 1.00 10.00 C ATOM 161 H PHE A 36 1.737 -7.475 -0.816 1.00 0.00 H ATOM 162 N LYS A 37 5.064 -6.410 -2.745 1.00 10.00 N ATOM 163 CA LYS A 37 6.465 -6.315 -2.372 1.00 10.00 C ATOM 164 C LYS A 37 7.048 -4.979 -2.808 1.00 10.00 C ATOM 165 O LYS A 37 7.061 -4.639 -3.994 1.00 10.00 O ATOM 166 CB LYS A 37 7.273 -7.487 -2.944 1.00 10.00 C ATOM 167 CG LYS A 37 7.073 -7.729 -4.431 1.00 10.00 C ATOM 168 CD LYS A 37 7.632 -9.080 -4.850 1.00 10.00 C ATOM 169 CE LYS A 37 9.146 -9.126 -4.731 1.00 10.00 C ATOM 170 NZ LYS A 37 9.670 -10.507 -4.870 1.00 10.00 N ATOM 171 HZ1 LYS A 37 9.266 -11.107 -4.123 1.00 0.00 H ATOM 172 HZ2 LYS A 37 9.404 -10.885 -5.802 1.00 0.00 H ATOM 173 HZ3 LYS A 37 10.706 -10.494 -4.783 1.00 0.00 H ATOM 174 H LYS A 37 4.812 -6.666 -3.721 1.00 0.00 H ATOM 175 N VAL A 38 7.513 -4.223 -1.828 1.00 10.00 N ATOM 176 CA VAL A 38 8.086 -2.910 -2.063 1.00 10.00 C ATOM 177 C VAL A 38 9.554 -2.881 -1.661 1.00 10.00 C ATOM 178 O VAL A 38 10.113 -3.897 -1.245 1.00 10.00 O ATOM 179 CB VAL A 38 7.325 -1.825 -1.268 1.00 10.00 C ATOM 180 CG1 VAL A 38 5.857 -1.810 -1.660 1.00 10.00 C ATOM 181 CG2 VAL A 38 7.473 -2.050 0.233 1.00 10.00 C ATOM 182 H VAL A 38 7.467 -4.582 -0.853 1.00 0.00 H ATOM 183 N LYS A 39 10.168 -1.718 -1.785 1.00 10.00 N ATOM 184 CA LYS A 39 11.563 -1.545 -1.425 1.00 10.00 C ATOM 185 C LYS A 39 11.696 -0.426 -0.398 1.00 10.00 C ATOM 186 O LYS A 39 10.697 0.146 0.039 1.00 10.00 O ATOM 187 CB LYS A 39 12.404 -1.203 -2.654 1.00 10.00 C ATOM 188 CG LYS A 39 12.778 -2.388 -3.524 1.00 10.00 C ATOM 189 CD LYS A 39 13.615 -1.917 -4.699 1.00 10.00 C ATOM 190 CE LYS A 39 14.159 -3.068 -5.524 1.00 10.00 C ATOM 191 NZ LYS A 39 14.767 -2.576 -6.786 1.00 10.00 N ATOM 192 HZ1 LYS A 39 14.046 -2.075 -7.344 1.00 0.00 H ATOM 193 HZ2 LYS A 39 15.548 -1.926 -6.563 1.00 0.00 H ATOM 194 HZ3 LYS A 39 15.131 -3.383 -7.332 1.00 0.00 H ATOM 195 H LYS A 39 9.636 -0.903 -2.151 1.00 0.00 H ATOM 196 N MET A 40 12.925 -0.109 -0.028 1.00 10.00 N ATOM 197 CA MET A 40 13.177 0.945 0.944 1.00 10.00 C ATOM 198 C MET A 40 13.365 2.300 0.253 1.00 10.00 C ATOM 199 O MET A 40 13.065 3.346 0.828 1.00 10.00 O ATOM 200 CB MET A 40 14.410 0.599 1.784 1.00 10.00 C ATOM 201 CG MET A 40 14.551 1.435 3.048 1.00 10.00 C ATOM 202 SD MET A 40 13.053 1.458 4.055 1.00 10.00 S ATOM 203 CE MET A 40 12.849 -0.287 4.412 1.00 10.00 C ATOM 204 H MET A 40 13.729 -0.624 -0.440 1.00 0.00 H ATOM 205 N THR A 41 13.846 2.272 -0.989 1.00 10.00 N ATOM 206 CA THR A 41 14.089 3.492 -1.752 1.00 10.00 C ATOM 207 C THR A 41 12.807 4.059 -2.350 1.00 10.00 C ATOM 208 O THR A 41 12.692 5.262 -2.582 1.00 10.00 O ATOM 209 CB THR A 41 15.094 3.244 -2.903 1.00 10.00 C ATOM 210 OG1 THR A 41 15.554 4.492 -3.434 1.00 10.00 O ATOM 211 CG2 THR A 41 14.468 2.413 -4.029 1.00 10.00 C ATOM 212 HG1 THR A 41 14.782 5.006 -3.781 1.00 0.00 H ATOM 213 H THR A 41 14.055 1.353 -1.428 1.00 0.00 H ATOM 214 N THR A 42 11.849 3.185 -2.584 1.00 10.00 N ATOM 215 CA THR A 42 10.597 3.569 -3.196 1.00 10.00 C ATOM 216 C THR A 42 9.807 4.551 -2.341 1.00 10.00 C ATOM 217 O THR A 42 9.821 4.470 -1.108 1.00 10.00 O ATOM 218 CB THR A 42 9.726 2.337 -3.427 1.00 10.00 C ATOM 219 OG1 THR A 42 9.512 1.676 -2.174 1.00 10.00 O ATOM 220 CG2 THR A 42 10.370 1.374 -4.413 1.00 10.00 C ATOM 221 HG1 THR A 42 10.384 1.403 -1.793 1.00 0.00 H ATOM 222 H THR A 42 11.998 2.190 -2.321 1.00 0.00 H ATOM 223 N HIS A 43 9.105 5.462 -2.997 1.00 10.00 N ATOM 224 CA HIS A 43 8.279 6.436 -2.305 1.00 10.00 C ATOM 225 C HIS A 43 6.883 5.852 -2.129 1.00 10.00 C ATOM 226 O HIS A 43 6.404 5.115 -2.996 1.00 10.00 O ATOM 227 CB HIS A 43 8.178 7.740 -3.109 1.00 10.00 C ATOM 228 CG HIS A 43 9.474 8.470 -3.327 1.00 10.00 C ATOM 229 ND1 HIS A 43 9.524 9.572 -4.150 1.00 10.00 N ATOM 230 CD2 HIS A 43 10.712 8.265 -2.795 1.00 10.00 C ATOM 231 CE1 HIS A 43 10.766 10.007 -4.096 1.00 10.00 C ATOM 232 NE2 HIS A 43 11.507 9.257 -3.277 1.00 10.00 N ATOM 233 H HIS A 43 9.146 5.481 -4.036 1.00 0.00 H ATOM 234 N LEU A 44 6.215 6.170 -1.030 1.00 10.00 N ATOM 235 CA LEU A 44 4.868 5.654 -0.813 1.00 10.00 C ATOM 236 C LEU A 44 3.884 6.395 -1.710 1.00 10.00 C ATOM 237 O LEU A 44 2.725 6.001 -1.851 1.00 10.00 O ATOM 238 CB LEU A 44 4.451 5.760 0.657 1.00 10.00 C ATOM 239 CG LEU A 44 4.997 4.653 1.566 1.00 10.00 C ATOM 240 CD1 LEU A 44 4.472 4.812 2.981 1.00 10.00 C ATOM 241 CD2 LEU A 44 4.633 3.280 1.020 1.00 10.00 C ATOM 242 H LEU A 44 6.653 6.790 -0.319 1.00 0.00 H ATOM 243 N LYS A 45 4.375 7.469 -2.319 1.00 10.00 N ATOM 244 CA LYS A 45 3.588 8.279 -3.232 1.00 10.00 C ATOM 245 C LYS A 45 3.119 7.440 -4.421 1.00 10.00 C ATOM 246 O LYS A 45 1.925 7.391 -4.733 1.00 10.00 O ATOM 247 CB LYS A 45 4.428 9.463 -3.725 1.00 10.00 C ATOM 248 CG LYS A 45 3.747 10.312 -4.789 1.00 10.00 C ATOM 249 CD LYS A 45 2.560 11.066 -4.222 1.00 10.00 C ATOM 250 CE LYS A 45 1.713 11.686 -5.320 1.00 10.00 C ATOM 251 NZ LYS A 45 0.572 12.459 -4.765 1.00 10.00 N ATOM 252 HZ1 LYS A 45 -0.033 11.827 -4.203 1.00 0.00 H ATOM 253 HZ2 LYS A 45 0.934 13.223 -4.160 1.00 0.00 H ATOM 254 HZ3 LYS A 45 0.018 12.866 -5.546 1.00 0.00 H ATOM 255 H LYS A 45 5.362 7.740 -2.135 1.00 0.00 H ATOM 256 N LYS A 46 4.062 6.760 -5.065 1.00 10.00 N ATOM 257 CA LYS A 46 3.743 5.935 -6.219 1.00 10.00 C ATOM 258 C LYS A 46 3.032 4.657 -5.790 1.00 10.00 C ATOM 259 O LYS A 46 2.281 4.059 -6.560 1.00 10.00 O ATOM 260 CB LYS A 46 5.003 5.591 -7.013 1.00 10.00 C ATOM 261 CG LYS A 46 4.697 4.972 -8.365 1.00 10.00 C ATOM 262 CD LYS A 46 5.912 4.948 -9.268 1.00 10.00 C ATOM 263 CE LYS A 46 5.505 5.041 -10.729 1.00 10.00 C ATOM 264 NZ LYS A 46 4.896 6.359 -11.051 1.00 10.00 N ATOM 265 HZ1 LYS A 46 4.048 6.500 -10.466 1.00 0.00 H ATOM 266 HZ2 LYS A 46 5.583 7.114 -10.855 1.00 0.00 H ATOM 267 HZ3 LYS A 46 4.632 6.381 -12.057 1.00 0.00 H ATOM 268 H LYS A 46 5.047 6.819 -4.737 1.00 0.00 H ATOM 269 N LEU A 47 3.263 4.251 -4.551 1.00 10.00 N ATOM 270 CA LEU A 47 2.642 3.048 -4.011 1.00 10.00 C ATOM 271 C LEU A 47 1.122 3.179 -4.002 1.00 10.00 C ATOM 272 O LEU A 47 0.400 2.224 -4.294 1.00 10.00 O ATOM 273 CB LEU A 47 3.138 2.787 -2.588 1.00 10.00 C ATOM 274 CG LEU A 47 4.055 1.575 -2.417 1.00 10.00 C ATOM 275 CD1 LEU A 47 3.387 0.325 -2.968 1.00 10.00 C ATOM 276 CD2 LEU A 47 5.395 1.810 -3.093 1.00 10.00 C ATOM 277 H LEU A 47 3.904 4.805 -3.948 1.00 0.00 H ATOM 278 N LYS A 48 0.651 4.375 -3.677 1.00 10.00 N ATOM 279 CA LYS A 48 -0.775 4.645 -3.608 1.00 10.00 C ATOM 280 C LYS A 48 -1.433 4.587 -4.984 1.00 10.00 C ATOM 281 O LYS A 48 -2.456 3.922 -5.157 1.00 10.00 O ATOM 282 CB LYS A 48 -1.024 6.006 -2.959 1.00 10.00 C ATOM 283 CG LYS A 48 -0.526 6.089 -1.524 1.00 10.00 C ATOM 284 CD LYS A 48 -0.903 7.410 -0.872 1.00 10.00 C ATOM 285 CE LYS A 48 -2.399 7.508 -0.621 1.00 10.00 C ATOM 286 NZ LYS A 48 -2.761 8.763 0.087 1.00 10.00 N ATOM 287 HZ1 LYS A 48 -2.273 8.795 1.005 1.00 0.00 H ATOM 288 HZ2 LYS A 48 -2.473 9.580 -0.488 1.00 0.00 H ATOM 289 HZ3 LYS A 48 -3.790 8.790 0.238 1.00 0.00 H ATOM 290 H LYS A 48 1.321 5.142 -3.465 1.00 0.00 H ATOM 291 N GLU A 49 -0.844 5.266 -5.967 1.00 10.00 N ATOM 292 CA GLU A 49 -1.416 5.280 -7.314 1.00 10.00 C ATOM 293 C GLU A 49 -1.345 3.899 -7.961 1.00 10.00 C ATOM 294 O GLU A 49 -2.254 3.508 -8.694 1.00 10.00 O ATOM 295 CB GLU A 49 -0.737 6.329 -8.207 1.00 10.00 C ATOM 296 CG GLU A 49 0.759 6.139 -8.376 1.00 10.00 C ATOM 297 CD GLU A 49 1.334 7.003 -9.483 1.00 10.00 C ATOM 298 OE1 GLU A 49 0.623 7.905 -9.963 1.00 10.00 O ATOM 299 OE2 GLU A 49 2.497 6.779 -9.878 1.00 10.00 O ATOM 300 H GLU A 49 0.032 5.792 -5.775 1.00 0.00 H ATOM 301 N SER A 50 -0.283 3.154 -7.667 1.00 10.00 N ATOM 302 CA SER A 50 -0.111 1.817 -8.224 1.00 10.00 C ATOM 303 C SER A 50 -1.251 0.901 -7.791 1.00 10.00 C ATOM 304 O SER A 50 -1.750 0.098 -8.581 1.00 10.00 O ATOM 305 CB SER A 50 1.233 1.224 -7.802 1.00 10.00 C ATOM 306 OG SER A 50 2.306 2.006 -8.296 1.00 10.00 O ATOM 307 HG SER A 50 2.236 2.926 -7.936 1.00 0.00 H ATOM 308 H SER A 50 0.442 3.534 -7.025 1.00 0.00 H ATOM 309 N TYR A 51 -1.670 1.034 -6.537 1.00 10.00 N ATOM 310 CA TYR A 51 -2.757 0.220 -6.017 1.00 10.00 C ATOM 311 C TYR A 51 -4.065 0.607 -6.698 1.00 10.00 C ATOM 312 O TYR A 51 -4.893 -0.251 -7.006 1.00 10.00 O ATOM 313 CB TYR A 51 -2.879 0.371 -4.499 1.00 10.00 C ATOM 314 CG TYR A 51 -3.766 -0.679 -3.866 1.00 10.00 C ATOM 315 CD1 TYR A 51 -3.356 -2.005 -3.796 1.00 10.00 C ATOM 316 CD2 TYR A 51 -5.014 -0.350 -3.352 1.00 10.00 C ATOM 317 CE1 TYR A 51 -4.163 -2.973 -3.228 1.00 10.00 C ATOM 318 CE2 TYR A 51 -5.825 -1.312 -2.782 1.00 10.00 C ATOM 319 CZ TYR A 51 -5.396 -2.620 -2.724 1.00 10.00 C ATOM 320 OH TYR A 51 -6.206 -3.580 -2.162 1.00 10.00 O ATOM 321 HH TYR A 51 -5.751 -4.458 -2.200 1.00 0.00 H ATOM 322 H TYR A 51 -1.213 1.732 -5.917 1.00 0.00 H ATOM 323 N CYS A 52 -4.233 1.902 -6.946 1.00 10.00 N ATOM 324 CA CYS A 52 -5.428 2.405 -7.609 1.00 10.00 C ATOM 325 C CYS A 52 -5.515 1.855 -9.027 1.00 10.00 C ATOM 326 O CYS A 52 -6.579 1.435 -9.479 1.00 10.00 O ATOM 327 CB CYS A 52 -5.417 3.935 -7.642 1.00 10.00 C ATOM 328 SG CYS A 52 -6.069 4.711 -6.148 1.00 10.00 S ATOM 329 H CYS A 52 -3.492 2.573 -6.659 1.00 0.00 H ATOM 330 N GLN A 53 -4.379 1.845 -9.713 1.00 10.00 N ATOM 331 CA GLN A 53 -4.306 1.339 -11.078 1.00 10.00 C ATOM 332 C GLN A 53 -4.566 -0.166 -11.107 1.00 10.00 C ATOM 333 O GLN A 53 -5.168 -0.687 -12.044 1.00 10.00 O ATOM 334 CB GLN A 53 -2.933 1.654 -11.678 1.00 10.00 C ATOM 335 CG GLN A 53 -2.702 3.138 -11.923 1.00 10.00 C ATOM 336 CD GLN A 53 -1.236 3.488 -12.092 1.00 10.00 C ATOM 337 OE1 GLN A 53 -0.359 2.840 -11.524 1.00 10.00 O ATOM 338 NE2 GLN A 53 -0.959 4.520 -12.876 1.00 10.00 N ATOM 339 HE22 GLN A 53 -1.730 5.043 -13.339 1.00 0.00 H ATOM 340 HE21 GLN A 53 0.029 4.807 -13.028 1.00 0.00 H ATOM 341 H GLN A 53 -3.515 2.209 -9.263 1.00 0.00 H ATOM 342 N ARG A 54 -4.120 -0.855 -10.063 1.00 10.00 N ATOM 343 CA ARG A 54 -4.301 -2.299 -9.955 1.00 10.00 C ATOM 344 C ARG A 54 -5.778 -2.657 -9.786 1.00 10.00 C ATOM 345 O ARG A 54 -6.253 -3.653 -10.334 1.00 10.00 O ATOM 346 CB ARG A 54 -3.491 -2.840 -8.775 1.00 10.00 C ATOM 347 CG ARG A 54 -3.398 -4.359 -8.733 1.00 10.00 C ATOM 348 CD ARG A 54 -2.581 -4.906 -9.896 1.00 10.00 C ATOM 349 NE ARG A 54 -2.303 -6.332 -9.744 1.00 10.00 N ATOM 350 CZ ARG A 54 -1.852 -7.115 -10.723 1.00 10.00 C ATOM 351 NH1 ARG A 54 -1.618 -6.615 -11.929 1.00 10.00 N ATOM 352 NH2 ARG A 54 -1.630 -8.401 -10.494 1.00 10.00 N ATOM 353 HE ARG A 54 -2.468 -6.764 -8.812 1.00 0.00 H ATOM 354 HH12 ARG A 54 -1.266 -7.232 -12.688 1.00 0.00 H ATOM 355 HH11 ARG A 54 -1.787 -5.606 -12.115 1.00 0.00 H ATOM 356 HH22 ARG A 54 -1.278 -9.012 -11.258 1.00 0.00 H ATOM 357 HH21 ARG A 54 -1.808 -8.799 -9.550 1.00 0.00 H ATOM 358 H ARG A 54 -3.627 -0.350 -9.299 1.00 0.00 H ATOM 359 N GLN A 55 -6.500 -1.839 -9.027 1.00 10.00 N ATOM 360 CA GLN A 55 -7.923 -2.070 -8.787 1.00 10.00 C ATOM 361 C GLN A 55 -8.772 -1.439 -9.890 1.00 10.00 C ATOM 362 O GLN A 55 -9.959 -1.741 -10.027 1.00 10.00 O ATOM 363 CB GLN A 55 -8.338 -1.496 -7.428 1.00 10.00 C ATOM 364 CG GLN A 55 -7.650 -2.153 -6.242 1.00 10.00 C ATOM 365 CD GLN A 55 -7.975 -3.628 -6.116 1.00 10.00 C ATOM 366 OE1 GLN A 55 -7.245 -4.482 -6.618 1.00 10.00 O ATOM 367 NE2 GLN A 55 -9.073 -3.938 -5.446 1.00 10.00 N ATOM 368 HE22 GLN A 55 -9.663 -3.185 -5.037 1.00 0.00 H ATOM 369 HE21 GLN A 55 -9.346 -4.934 -5.328 1.00 0.00 H ATOM 370 H GLN A 55 -6.040 -1.013 -8.593 1.00 0.00 H ATOM 371 N GLY A 56 -8.157 -0.562 -10.669 1.00 10.00 N ATOM 372 CA GLY A 56 -8.868 0.108 -11.741 1.00 10.00 C ATOM 373 C GLY A 56 -9.752 1.221 -11.217 1.00 10.00 C ATOM 374 O GLY A 56 -10.901 1.367 -11.641 1.00 10.00 O ATOM 375 H GLY A 56 -7.151 -0.351 -10.510 1.00 0.00 H ATOM 376 N VAL A 57 -9.220 2.000 -10.283 1.00 10.00 N ATOM 377 CA VAL A 57 -9.956 3.104 -9.685 1.00 10.00 C ATOM 378 C VAL A 57 -9.107 4.373 -9.664 1.00 10.00 C ATOM 379 O VAL A 57 -7.876 4.300 -9.702 1.00 10.00 O ATOM 380 CB VAL A 57 -10.406 2.776 -8.240 1.00 10.00 C ATOM 381 CG1 VAL A 57 -11.514 1.734 -8.240 1.00 10.00 C ATOM 382 CG2 VAL A 57 -9.228 2.300 -7.399 1.00 10.00 C ATOM 383 H VAL A 57 -8.246 1.815 -9.969 1.00 0.00 H ATOM 384 N PRO A 58 -9.751 5.553 -9.633 1.00 10.00 N ATOM 385 CA PRO A 58 -9.045 6.838 -9.587 1.00 10.00 C ATOM 386 C PRO A 58 -8.203 6.968 -8.320 1.00 10.00 C ATOM 387 O PRO A 58 -8.414 6.243 -7.347 1.00 10.00 O ATOM 388 CB PRO A 58 -10.173 7.879 -9.585 1.00 10.00 C ATOM 389 CG PRO A 58 -11.393 7.134 -9.165 1.00 10.00 C ATOM 390 CD PRO A 58 -11.212 5.731 -9.666 1.00 10.00 C ATOM 391 N MET A 59 -7.250 7.883 -8.326 1.00 10.00 N ATOM 392 CA MET A 59 -6.387 8.079 -7.172 1.00 10.00 C ATOM 393 C MET A 59 -7.127 8.803 -6.050 1.00 10.00 C ATOM 394 O MET A 59 -8.031 9.601 -6.305 1.00 10.00 O ATOM 395 CB MET A 59 -5.133 8.862 -7.565 1.00 10.00 C ATOM 396 CG MET A 59 -3.993 8.720 -6.567 1.00 10.00 C ATOM 397 SD MET A 59 -2.581 9.766 -6.963 1.00 10.00 S ATOM 398 CE MET A 59 -1.366 9.148 -5.800 1.00 10.00 C ATOM 399 H MET A 59 -7.115 8.474 -9.171 1.00 0.00 H ATOM 400 N ASN A 60 -6.751 8.481 -4.811 1.00 10.00 N ATOM 401 CA ASN A 60 -7.330 9.084 -3.604 1.00 10.00 C ATOM 402 C ASN A 60 -8.755 8.592 -3.344 1.00 10.00 C ATOM 403 O ASN A 60 -9.509 9.209 -2.589 1.00 10.00 O ATOM 404 CB ASN A 60 -7.303 10.614 -3.677 1.00 10.00 C ATOM 405 CG ASN A 60 -7.242 11.253 -2.301 1.00 10.00 C ATOM 406 OD1 ASN A 60 -6.603 10.729 -1.388 1.00 10.00 O ATOM 407 ND2 ASN A 60 -7.919 12.377 -2.139 1.00 10.00 N ATOM 408 HD22 ASN A 60 -8.446 12.786 -2.937 1.00 0.00 H ATOM 409 HD21 ASN A 60 -7.925 12.852 -1.214 1.00 0.00 H ATOM 410 H ASN A 60 -6.007 7.764 -4.694 1.00 0.00 H ATOM 411 N SER A 61 -9.118 7.476 -3.961 1.00 10.00 N ATOM 412 CA SER A 61 -10.445 6.904 -3.772 1.00 10.00 C ATOM 413 C SER A 61 -10.423 5.906 -2.620 1.00 10.00 C ATOM 414 O SER A 61 -11.461 5.559 -2.050 1.00 10.00 O ATOM 415 CB SER A 61 -10.915 6.217 -5.054 1.00 10.00 C ATOM 416 OG SER A 61 -9.946 5.293 -5.513 1.00 10.00 O ATOM 417 HG SER A 61 -9.098 5.770 -5.698 1.00 0.00 H ATOM 418 H SER A 61 -8.443 7.000 -4.592 1.00 0.00 H ATOM 419 N LEU A 62 -9.221 5.460 -2.282 1.00 10.00 N ATOM 420 CA LEU A 62 -9.023 4.506 -1.207 1.00 10.00 C ATOM 421 C LEU A 62 -8.081 5.088 -0.162 1.00 10.00 C ATOM 422 O LEU A 62 -7.160 5.840 -0.496 1.00 10.00 O ATOM 423 CB LEU A 62 -8.433 3.204 -1.758 1.00 10.00 C ATOM 424 CG LEU A 62 -9.227 2.546 -2.889 1.00 10.00 C ATOM 425 CD1 LEU A 62 -8.347 1.583 -3.666 1.00 10.00 C ATOM 426 CD2 LEU A 62 -10.443 1.819 -2.337 1.00 10.00 C ATOM 427 H LEU A 62 -8.392 5.806 -2.805 1.00 0.00 H ATOM 428 N ARG A 63 -8.313 4.758 1.097 1.00 10.00 N ATOM 429 CA ARG A 63 -7.464 5.243 2.173 1.00 10.00 C ATOM 430 C ARG A 63 -6.790 4.075 2.883 1.00 10.00 C ATOM 431 O ARG A 63 -7.446 3.108 3.277 1.00 10.00 O ATOM 432 CB ARG A 63 -8.256 6.104 3.170 1.00 10.00 C ATOM 433 CG ARG A 63 -9.416 5.390 3.850 1.00 10.00 C ATOM 434 CD ARG A 63 -10.106 6.300 4.857 1.00 10.00 C ATOM 435 NE ARG A 63 -11.186 5.624 5.579 1.00 10.00 N ATOM 436 CZ ARG A 63 -12.483 5.902 5.421 1.00 10.00 C ATOM 437 NH1 ARG A 63 -12.875 6.842 4.569 1.00 10.00 N ATOM 438 NH2 ARG A 63 -13.389 5.239 6.127 1.00 10.00 N ATOM 439 HE ARG A 63 -10.927 4.880 6.258 1.00 0.00 H ATOM 440 HH12 ARG A 63 -13.887 7.050 4.454 1.00 0.00 H ATOM 441 HH11 ARG A 63 -12.170 7.370 4.017 1.00 0.00 H ATOM 442 HH22 ARG A 63 -14.400 5.452 6.007 1.00 0.00 H ATOM 443 HH21 ARG A 63 -13.089 4.506 6.801 1.00 0.00 H ATOM 444 H ARG A 63 -9.118 4.140 1.322 1.00 0.00 H ATOM 445 N PHE A 64 -5.478 4.168 3.020 1.00 10.00 N ATOM 446 CA PHE A 64 -4.696 3.128 3.675 1.00 10.00 C ATOM 447 C PHE A 64 -4.585 3.426 5.160 1.00 10.00 C ATOM 448 O PHE A 64 -4.193 4.525 5.551 1.00 10.00 O ATOM 449 CB PHE A 64 -3.304 3.033 3.049 1.00 10.00 C ATOM 450 CG PHE A 64 -3.326 2.754 1.574 1.00 10.00 C ATOM 451 CD1 PHE A 64 -3.255 3.792 0.657 1.00 10.00 C ATOM 452 CD2 PHE A 64 -3.425 1.457 1.102 1.00 10.00 C ATOM 453 CE1 PHE A 64 -3.280 3.540 -0.699 1.00 10.00 C ATOM 454 CE2 PHE A 64 -3.449 1.196 -0.254 1.00 10.00 C ATOM 455 CZ PHE A 64 -3.379 2.241 -1.157 1.00 10.00 C ATOM 456 H PHE A 64 -4.990 5.008 2.649 1.00 0.00 H ATOM 457 N LEU A 65 -4.930 2.448 5.980 1.00 10.00 N ATOM 458 CA LEU A 65 -4.893 2.615 7.422 1.00 10.00 C ATOM 459 C LEU A 65 -3.843 1.716 8.056 1.00 10.00 C ATOM 460 O LEU A 65 -3.927 0.486 7.980 1.00 10.00 O ATOM 461 CB LEU A 65 -6.268 2.320 8.025 1.00 10.00 C ATOM 462 CG LEU A 65 -7.402 3.218 7.531 1.00 10.00 C ATOM 463 CD1 LEU A 65 -8.738 2.710 8.037 1.00 10.00 C ATOM 464 CD2 LEU A 65 -7.177 4.654 7.977 1.00 10.00 C ATOM 465 H LEU A 65 -5.235 1.537 5.583 1.00 0.00 H ATOM 466 N PHE A 66 -2.867 2.341 8.688 1.00 10.00 N ATOM 467 CA PHE A 66 -1.791 1.637 9.358 1.00 10.00 C ATOM 468 C PHE A 66 -1.769 2.037 10.827 1.00 10.00 C ATOM 469 O PHE A 66 -1.472 3.187 11.158 1.00 10.00 O ATOM 470 CB PHE A 66 -0.450 1.965 8.698 1.00 10.00 C ATOM 471 CG PHE A 66 0.724 1.283 9.340 1.00 10.00 C ATOM 472 CD1 PHE A 66 1.025 -0.035 9.042 1.00 10.00 C ATOM 473 CD2 PHE A 66 1.529 1.962 10.243 1.00 10.00 C ATOM 474 CE1 PHE A 66 2.105 -0.661 9.630 1.00 10.00 C ATOM 475 CE2 PHE A 66 2.609 1.338 10.836 1.00 10.00 C ATOM 476 CZ PHE A 66 2.898 0.025 10.528 1.00 10.00 C ATOM 477 H PHE A 66 -2.870 3.381 8.706 1.00 0.00 H ATOM 478 N GLU A 67 -2.114 1.089 11.695 1.00 10.00 N ATOM 479 CA GLU A 67 -2.151 1.319 13.137 1.00 10.00 C ATOM 480 C GLU A 67 -3.132 2.436 13.483 1.00 10.00 C ATOM 481 O GLU A 67 -2.919 3.203 14.424 1.00 10.00 O ATOM 482 CB GLU A 67 -0.752 1.643 13.669 1.00 10.00 C ATOM 483 CG GLU A 67 0.167 0.433 13.730 1.00 10.00 C ATOM 484 CD GLU A 67 -0.425 -0.700 14.543 1.00 10.00 C ATOM 485 OE1 GLU A 67 -0.817 -1.726 13.950 1.00 10.00 O ATOM 486 OE2 GLU A 67 -0.502 -0.569 15.783 1.00 10.00 O ATOM 487 H GLU A 67 -2.367 0.148 11.332 1.00 0.00 H ATOM 488 N GLY A 68 -4.206 2.524 12.708 1.00 10.00 N ATOM 489 CA GLY A 68 -5.216 3.541 12.938 1.00 10.00 C ATOM 490 C GLY A 68 -4.980 4.800 12.124 1.00 10.00 C ATOM 491 O GLY A 68 -5.928 5.479 11.727 1.00 10.00 O ATOM 492 H GLY A 68 -4.326 1.853 11.923 1.00 0.00 H ATOM 493 N GLN A 69 -3.716 5.104 11.866 1.00 10.00 N ATOM 494 CA GLN A 69 -3.348 6.292 11.108 1.00 10.00 C ATOM 495 C GLN A 69 -3.480 6.047 9.611 1.00 10.00 C ATOM 496 O GLN A 69 -3.373 4.913 9.146 1.00 10.00 O ATOM 497 CB GLN A 69 -1.912 6.704 11.428 1.00 10.00 C ATOM 498 CG GLN A 69 -1.741 7.336 12.800 1.00 10.00 C ATOM 499 CD GLN A 69 -1.291 8.781 12.715 1.00 10.00 C ATOM 500 OE1 GLN A 69 -0.623 9.181 11.764 1.00 10.00 O ATOM 501 NE2 GLN A 69 -1.660 9.575 13.705 1.00 10.00 N ATOM 502 HE22 GLN A 69 -2.225 9.197 14.492 1.00 0.00 H ATOM 503 HE21 GLN A 69 -1.385 10.578 13.697 1.00 0.00 H ATOM 504 H GLN A 69 -2.965 4.476 12.215 1.00 0.00 H ATOM 505 N ARG A 70 -3.711 7.107 8.856 1.00 10.00 N ATOM 506 CA ARG A 70 -3.839 6.989 7.415 1.00 10.00 C ATOM 507 C ARG A 70 -2.510 7.320 6.742 1.00 10.00 C ATOM 508 O ARG A 70 -1.796 8.228 7.175 1.00 10.00 O ATOM 509 CB ARG A 70 -4.958 7.893 6.884 1.00 10.00 C ATOM 510 CG ARG A 70 -4.714 9.380 7.092 1.00 10.00 C ATOM 511 CD ARG A 70 -5.857 10.214 6.533 1.00 10.00 C ATOM 512 NE ARG A 70 -6.100 9.936 5.118 1.00 10.00 N ATOM 513 CZ ARG A 70 -7.310 9.903 4.559 1.00 10.00 C ATOM 514 NH1 ARG A 70 -8.396 10.127 5.293 1.00 10.00 N ATOM 515 NH2 ARG A 70 -7.436 9.646 3.262 1.00 10.00 N ATOM 516 HE ARG A 70 -5.277 9.752 4.509 1.00 0.00 H ATOM 517 HH12 ARG A 70 -9.337 10.100 4.851 1.00 0.00 H ATOM 518 HH11 ARG A 70 -8.304 10.329 6.309 1.00 0.00 H ATOM 519 HH22 ARG A 70 -8.380 9.620 2.826 1.00 0.00 H ATOM 520 HH21 ARG A 70 -6.591 9.470 2.682 1.00 0.00 H ATOM 521 H ARG A 70 -3.803 8.042 9.302 1.00 0.00 H ATOM 522 N ILE A 71 -2.173 6.570 5.703 1.00 10.00 N ATOM 523 CA ILE A 71 -0.928 6.778 4.978 1.00 10.00 C ATOM 524 C ILE A 71 -1.026 7.985 4.051 1.00 10.00 C ATOM 525 O ILE A 71 -1.932 8.075 3.215 1.00 10.00 O ATOM 526 CB ILE A 71 -0.539 5.530 4.157 1.00 10.00 C ATOM 527 CG1 ILE A 71 -0.423 4.300 5.067 1.00 10.00 C ATOM 528 CG2 ILE A 71 0.767 5.760 3.407 1.00 10.00 C ATOM 529 CD1 ILE A 71 0.583 4.462 6.188 1.00 10.00 C ATOM 530 H ILE A 71 -2.816 5.812 5.397 1.00 0.00 H ATOM 531 N ALA A 72 -0.091 8.908 4.208 1.00 10.00 N ATOM 532 CA ALA A 72 -0.057 10.113 3.397 1.00 10.00 C ATOM 533 C ALA A 72 0.776 9.891 2.140 1.00 10.00 C ATOM 534 O ALA A 72 1.526 8.921 2.043 1.00 10.00 O ATOM 535 CB ALA A 72 0.495 11.278 4.203 1.00 10.00 C ATOM 536 H ALA A 72 0.641 8.767 4.933 1.00 0.00 H ATOM 537 N ASP A 73 0.649 10.805 1.192 1.00 10.00 N ATOM 538 CA ASP A 73 1.378 10.719 -0.071 1.00 10.00 C ATOM 539 C ASP A 73 2.845 11.083 0.119 1.00 10.00 C ATOM 540 O ASP A 73 3.677 10.836 -0.754 1.00 10.00 O ATOM 541 CB ASP A 73 0.752 11.652 -1.114 1.00 10.00 C ATOM 542 CG ASP A 73 -0.565 11.136 -1.659 1.00 10.00 C ATOM 543 OD1 ASP A 73 -1.497 10.904 -0.860 1.00 10.00 O ATOM 544 OD2 ASP A 73 -0.686 10.978 -2.892 1.00 10.00 O ATOM 545 H ASP A 73 0.010 11.610 1.351 1.00 0.00 H ATOM 546 N ASN A 74 3.156 11.679 1.259 1.00 10.00 N ATOM 547 CA ASN A 74 4.523 12.083 1.568 1.00 10.00 C ATOM 548 C ASN A 74 5.114 11.203 2.664 1.00 10.00 C ATOM 549 O ASN A 74 6.072 11.586 3.340 1.00 10.00 O ATOM 550 CB ASN A 74 4.569 13.558 1.986 1.00 10.00 C ATOM 551 CG ASN A 74 3.599 13.891 3.105 1.00 10.00 C ATOM 552 OD1 ASN A 74 2.420 14.159 2.863 1.00 10.00 O ATOM 553 ND2 ASN A 74 4.086 13.882 4.337 1.00 10.00 N ATOM 554 HD22 ASN A 74 5.087 13.651 4.499 1.00 0.00 H ATOM 555 HD21 ASN A 74 3.467 14.106 5.142 1.00 0.00 H ATOM 556 H ASN A 74 2.405 11.864 1.954 1.00 0.00 H ATOM 557 N HIS A 75 4.539 10.021 2.834 1.00 10.00 N ATOM 558 CA HIS A 75 5.014 9.075 3.838 1.00 10.00 C ATOM 559 C HIS A 75 6.077 8.163 3.236 1.00 10.00 C ATOM 560 O HIS A 75 6.190 8.049 2.016 1.00 10.00 O ATOM 561 CB HIS A 75 3.856 8.234 4.385 1.00 10.00 C ATOM 562 CG HIS A 75 3.136 8.853 5.547 1.00 10.00 C ATOM 563 ND1 HIS A 75 2.023 8.260 6.096 1.00 10.00 N ATOM 564 CD2 HIS A 75 3.404 9.997 6.223 1.00 10.00 C ATOM 565 CE1 HIS A 75 1.641 9.048 7.084 1.00 10.00 C ATOM 566 NE2 HIS A 75 2.445 10.111 7.198 1.00 10.00 N ATOM 567 H HIS A 75 3.728 9.761 2.236 1.00 0.00 H ATOM 568 N THR A 76 6.860 7.527 4.089 1.00 10.00 N ATOM 569 CA THR A 76 7.904 6.616 3.644 1.00 10.00 C ATOM 570 C THR A 76 7.797 5.283 4.383 1.00 10.00 C ATOM 571 O THR A 76 7.326 5.244 5.517 1.00 10.00 O ATOM 572 CB THR A 76 9.307 7.221 3.877 1.00 10.00 C ATOM 573 OG1 THR A 76 9.378 7.821 5.179 1.00 10.00 O ATOM 574 CG2 THR A 76 9.635 8.263 2.818 1.00 10.00 C ATOM 575 HG1 THR A 76 8.699 8.539 5.248 1.00 0.00 H ATOM 576 H THR A 76 6.726 7.682 5.109 1.00 0.00 H ATOM 577 N PRO A 77 8.223 4.170 3.757 1.00 10.00 N ATOM 578 CA PRO A 77 8.169 2.842 4.386 1.00 10.00 C ATOM 579 C PRO A 77 9.135 2.722 5.568 1.00 10.00 C ATOM 580 O PRO A 77 9.089 1.758 6.335 1.00 10.00 O ATOM 581 CB PRO A 77 8.586 1.882 3.261 1.00 10.00 C ATOM 582 CG PRO A 77 8.512 2.679 2.002 1.00 10.00 C ATOM 583 CD PRO A 77 8.769 4.104 2.391 1.00 10.00 C ATOM 584 N LYS A 78 10.011 3.708 5.703 1.00 10.00 N ATOM 585 CA LYS A 78 10.989 3.728 6.782 1.00 10.00 C ATOM 586 C LYS A 78 10.363 4.207 8.090 1.00 10.00 C ATOM 587 O LYS A 78 10.650 3.667 9.158 1.00 10.00 O ATOM 588 CB LYS A 78 12.167 4.628 6.401 1.00 10.00 C ATOM 589 CG LYS A 78 13.212 4.781 7.497 1.00 10.00 C ATOM 590 CD LYS A 78 13.929 3.471 7.788 1.00 10.00 C ATOM 591 CE LYS A 78 14.789 3.030 6.614 1.00 10.00 C ATOM 592 NZ LYS A 78 15.583 1.815 6.935 1.00 10.00 N ATOM 593 HZ1 LYS A 78 16.209 2.014 7.741 1.00 0.00 H ATOM 594 HZ2 LYS A 78 14.939 1.036 7.179 1.00 0.00 H ATOM 595 HZ3 LYS A 78 16.155 1.548 6.109 1.00 0.00 H ATOM 596 H LYS A 78 9.999 4.490 5.018 1.00 0.00 H ATOM 597 N GLU A 79 9.505 5.218 8.006 1.00 10.00 N ATOM 598 CA GLU A 79 8.859 5.758 9.194 1.00 10.00 C ATOM 599 C GLU A 79 7.699 4.867 9.634 1.00 10.00 C ATOM 600 O GLU A 79 7.331 3.922 8.928 1.00 10.00 O ATOM 601 CB GLU A 79 8.374 7.188 8.940 1.00 10.00 C ATOM 602 CG GLU A 79 7.269 7.286 7.906 1.00 10.00 C ATOM 603 CD GLU A 79 7.010 8.708 7.470 1.00 10.00 C ATOM 604 OE1 GLU A 79 6.459 9.489 8.271 1.00 10.00 O ATOM 605 OE2 GLU A 79 7.358 9.051 6.323 1.00 10.00 O ATOM 606 H GLU A 79 9.291 5.631 7.076 1.00 0.00 H ATOM 607 N LEU A 80 7.148 5.171 10.810 1.00 10.00 N ATOM 608 CA LEU A 80 6.031 4.423 11.403 1.00 10.00 C ATOM 609 C LEU A 80 6.484 3.057 11.922 1.00 10.00 C ATOM 610 O LEU A 80 6.286 2.739 13.096 1.00 10.00 O ATOM 611 CB LEU A 80 4.864 4.276 10.418 1.00 10.00 C ATOM 612 CG LEU A 80 3.780 5.353 10.533 1.00 10.00 C ATOM 613 CD1 LEU A 80 2.801 5.254 9.374 1.00 10.00 C ATOM 614 CD2 LEU A 80 3.046 5.231 11.861 1.00 10.00 C ATOM 615 H LEU A 80 7.530 5.982 11.336 1.00 0.00 H ATOM 616 N GLY A 81 7.098 2.260 11.061 1.00 10.00 N ATOM 617 CA GLY A 81 7.570 0.951 11.470 1.00 10.00 C ATOM 618 C GLY A 81 6.957 -0.170 10.660 1.00 10.00 C ATOM 619 O GLY A 81 6.160 -0.953 11.176 1.00 10.00 O ATOM 620 H GLY A 81 7.243 2.576 10.081 1.00 0.00 H ATOM 621 N MET A 82 7.328 -0.247 9.391 1.00 10.00 N ATOM 622 CA MET A 82 6.813 -1.284 8.503 1.00 10.00 C ATOM 623 C MET A 82 7.860 -2.372 8.293 1.00 10.00 C ATOM 624 O MET A 82 9.011 -2.080 7.952 1.00 10.00 O ATOM 625 CB MET A 82 6.408 -0.676 7.160 1.00 10.00 C ATOM 626 CG MET A 82 5.282 0.339 7.277 1.00 10.00 C ATOM 627 SD MET A 82 5.080 1.332 5.786 1.00 10.00 S ATOM 628 CE MET A 82 3.784 2.453 6.311 1.00 10.00 C ATOM 629 H MET A 82 8.004 0.450 9.018 1.00 0.00 H ATOM 630 N GLU A 83 7.466 -3.618 8.512 1.00 10.00 N ATOM 631 CA GLU A 83 8.370 -4.751 8.356 1.00 10.00 C ATOM 632 C GLU A 83 7.801 -5.787 7.388 1.00 10.00 C ATOM 633 O GLU A 83 6.840 -5.520 6.667 1.00 10.00 O ATOM 634 CB GLU A 83 8.633 -5.399 9.719 1.00 10.00 C ATOM 635 CG GLU A 83 9.864 -4.852 10.424 1.00 10.00 C ATOM 636 CD GLU A 83 11.141 -5.119 9.654 1.00 10.00 C ATOM 637 OE1 GLU A 83 11.153 -6.038 8.807 1.00 10.00 O ATOM 638 OE2 GLU A 83 12.146 -4.416 9.898 1.00 10.00 O ATOM 639 H GLU A 83 6.483 -3.793 8.804 1.00 0.00 H ATOM 640 N GLU A 84 8.417 -6.964 7.365 1.00 10.00 N ATOM 641 CA GLU A 84 7.979 -8.048 6.496 1.00 10.00 C ATOM 642 C GLU A 84 6.697 -8.673 7.039 1.00 10.00 C ATOM 643 O GLU A 84 6.543 -8.821 8.255 1.00 10.00 O ATOM 644 CB GLU A 84 9.076 -9.110 6.390 1.00 10.00 C ATOM 645 CG GLU A 84 8.765 -10.225 5.401 1.00 10.00 C ATOM 646 CD GLU A 84 9.082 -9.859 3.962 1.00 10.00 C ATOM 647 OE1 GLU A 84 9.418 -8.689 3.694 1.00 10.00 O ATOM 648 OE2 GLU A 84 9.003 -10.755 3.091 1.00 10.00 O ATOM 649 H GLU A 84 9.237 -7.116 7.986 1.00 0.00 H ATOM 650 N GLU A 85 5.785 -9.029 6.131 1.00 10.00 N ATOM 651 CA GLU A 85 4.501 -9.637 6.491 1.00 10.00 C ATOM 652 C GLU A 85 3.652 -8.653 7.290 1.00 10.00 C ATOM 653 O GLU A 85 2.770 -9.048 8.058 1.00 10.00 O ATOM 654 CB GLU A 85 4.704 -10.932 7.293 1.00 10.00 C ATOM 655 CG GLU A 85 5.340 -12.060 6.496 1.00 10.00 C ATOM 656 CD GLU A 85 4.443 -12.578 5.391 1.00 10.00 C ATOM 657 OE1 GLU A 85 4.494 -12.033 4.268 1.00 10.00 O ATOM 658 OE2 GLU A 85 3.695 -13.551 5.630 1.00 10.00 O ATOM 659 H GLU A 85 5.995 -8.868 5.125 1.00 0.00 H ATOM 660 N ASP A 86 3.925 -7.369 7.089 1.00 10.00 N ATOM 661 CA ASP A 86 3.211 -6.300 7.780 1.00 10.00 C ATOM 662 C ASP A 86 1.776 -6.200 7.282 1.00 10.00 C ATOM 663 O ASP A 86 1.537 -6.098 6.079 1.00 10.00 O ATOM 664 CB ASP A 86 3.923 -4.970 7.556 1.00 10.00 C ATOM 665 CG ASP A 86 3.836 -4.061 8.758 1.00 10.00 C ATOM 666 OD1 ASP A 86 2.734 -3.555 9.046 1.00 10.00 O ATOM 667 OD2 ASP A 86 4.877 -3.845 9.415 1.00 10.00 O ATOM 668 H ASP A 86 4.675 -7.116 6.414 1.00 0.00 H ATOM 669 N VAL A 87 0.829 -6.220 8.206 1.00 10.00 N ATOM 670 CA VAL A 87 -0.584 -6.146 7.861 1.00 10.00 C ATOM 671 C VAL A 87 -1.062 -4.699 7.785 1.00 10.00 C ATOM 672 O VAL A 87 -0.861 -3.917 8.715 1.00 10.00 O ATOM 673 CB VAL A 87 -1.444 -6.919 8.886 1.00 10.00 C ATOM 674 CG1 VAL A 87 -2.917 -6.875 8.506 1.00 10.00 C ATOM 675 CG2 VAL A 87 -0.967 -8.357 9.006 1.00 10.00 C ATOM 676 H VAL A 87 1.102 -6.291 9.207 1.00 0.00 H ATOM 677 N ILE A 88 -1.683 -4.348 6.667 1.00 10.00 N ATOM 678 CA ILE A 88 -2.203 -3.004 6.465 1.00 10.00 C ATOM 679 C ILE A 88 -3.599 -3.077 5.847 1.00 10.00 C ATOM 680 O ILE A 88 -3.891 -3.991 5.072 1.00 10.00 O ATOM 681 CB ILE A 88 -1.258 -2.157 5.574 1.00 10.00 C ATOM 682 CG1 ILE A 88 -1.831 -0.751 5.367 1.00 10.00 C ATOM 683 CG2 ILE A 88 -1.013 -2.847 4.236 1.00 10.00 C ATOM 684 CD1 ILE A 88 -0.828 0.240 4.819 1.00 10.00 C ATOM 685 H ILE A 88 -1.802 -5.054 5.913 1.00 0.00 H ATOM 686 N GLU A 89 -4.466 -2.135 6.197 1.00 10.00 N ATOM 687 CA GLU A 89 -5.827 -2.130 5.677 1.00 10.00 C ATOM 688 C GLU A 89 -6.050 -0.967 4.719 1.00 10.00 C ATOM 689 O GLU A 89 -5.371 0.057 4.798 1.00 10.00 O ATOM 690 CB GLU A 89 -6.839 -2.045 6.823 1.00 10.00 C ATOM 691 CG GLU A 89 -6.463 -2.882 8.034 1.00 10.00 C ATOM 692 CD GLU A 89 -7.627 -3.108 8.976 1.00 10.00 C ATOM 693 OE1 GLU A 89 -8.455 -2.187 9.147 1.00 10.00 O ATOM 694 OE2 GLU A 89 -7.711 -4.209 9.560 1.00 10.00 O ATOM 695 H GLU A 89 -4.168 -1.386 6.855 1.00 0.00 H ATOM 696 N VAL A 90 -7.003 -1.136 3.816 1.00 10.00 N ATOM 697 CA VAL A 90 -7.348 -0.108 2.847 1.00 10.00 C ATOM 698 C VAL A 90 -8.853 -0.130 2.596 1.00 10.00 C ATOM 699 O VAL A 90 -9.421 -1.164 2.241 1.00 10.00 O ATOM 700 CB VAL A 90 -6.576 -0.274 1.513 1.00 10.00 C ATOM 701 CG1 VAL A 90 -6.700 -1.692 0.977 1.00 10.00 C ATOM 702 CG2 VAL A 90 -7.056 0.738 0.481 1.00 10.00 C ATOM 703 H VAL A 90 -7.524 -2.036 3.799 1.00 0.00 H ATOM 704 N TYR A 91 -9.502 1.004 2.807 1.00 10.00 N ATOM 705 CA TYR A 91 -10.942 1.094 2.620 1.00 10.00 C ATOM 706 C TYR A 91 -11.294 2.238 1.685 1.00 10.00 C ATOM 707 O TYR A 91 -10.492 3.150 1.484 1.00 10.00 O ATOM 708 CB TYR A 91 -11.642 1.278 3.970 1.00 10.00 C ATOM 709 CG TYR A 91 -11.376 0.149 4.939 1.00 10.00 C ATOM 710 CD1 TYR A 91 -11.971 -1.097 4.773 1.00 10.00 C ATOM 711 CD2 TYR A 91 -10.511 0.324 6.010 1.00 10.00 C ATOM 712 CE1 TYR A 91 -11.716 -2.132 5.653 1.00 10.00 C ATOM 713 CE2 TYR A 91 -10.254 -0.704 6.895 1.00 10.00 C ATOM 714 CZ TYR A 91 -10.853 -1.930 6.709 1.00 10.00 C ATOM 715 OH TYR A 91 -10.588 -2.959 7.586 1.00 10.00 O ATOM 716 HH TYR A 91 -9.618 -3.158 7.576 1.00 0.00 H ATOM 717 H TYR A 91 -8.973 1.846 3.112 1.00 0.00 H ATOM 718 N GLN A 92 -12.490 2.181 1.116 1.00 10.00 N ATOM 719 CA GLN A 92 -12.948 3.209 0.194 1.00 10.00 C ATOM 720 C GLN A 92 -13.286 4.491 0.939 1.00 10.00 C ATOM 721 O GLN A 92 -13.876 4.461 2.023 1.00 10.00 O ATOM 722 CB GLN A 92 -14.167 2.722 -0.597 1.00 10.00 C ATOM 723 CG GLN A 92 -14.645 3.719 -1.641 1.00 10.00 C ATOM 724 CD GLN A 92 -15.855 3.234 -2.408 1.00 10.00 C ATOM 725 OE1 GLN A 92 -15.731 2.607 -3.460 1.00 10.00 O ATOM 726 NE2 GLN A 92 -17.035 3.516 -1.882 1.00 10.00 N ATOM 727 HE22 GLN A 92 -17.093 4.049 -0.991 1.00 0.00 H ATOM 728 HE21 GLN A 92 -17.905 3.205 -2.360 1.00 0.00 H ATOM 729 H GLN A 92 -13.117 1.381 1.334 1.00 0.00 H ATOM 730 N GLU A 93 -12.891 5.611 0.353 1.00 10.00 N ATOM 731 CA GLU A 93 -13.142 6.923 0.927 1.00 10.00 C ATOM 732 C GLU A 93 -14.583 7.358 0.681 1.00 10.00 C ATOM 733 O GLU A 93 -15.402 6.591 0.172 1.00 10.00 O ATOM 734 CB GLU A 93 -12.187 7.946 0.312 1.00 10.00 C ATOM 735 CG GLU A 93 -10.792 7.910 0.900 1.00 10.00 C ATOM 736 CD GLU A 93 -10.673 8.767 2.139 1.00 10.00 C ATOM 737 OE1 GLU A 93 -11.434 8.541 3.103 1.00 10.00 O ATOM 738 OE2 GLU A 93 -9.820 9.678 2.154 1.00 10.00 O ATOM 739 H GLU A 93 -12.382 5.550 -0.552 1.00 0.00 H ATOM 740 N GLN A 94 -14.891 8.588 1.057 1.00 10.00 N ATOM 741 CA GLN A 94 -16.224 9.131 0.863 1.00 10.00 C ATOM 742 C GLN A 94 -16.203 10.157 -0.266 1.00 10.00 C ATOM 743 O GLN A 94 -17.241 10.509 -0.824 1.00 10.00 O ATOM 744 CB GLN A 94 -16.732 9.768 2.160 1.00 10.00 C ATOM 745 CG GLN A 94 -18.168 10.264 2.079 1.00 10.00 C ATOM 746 CD GLN A 94 -18.648 10.893 3.370 1.00 10.00 C ATOM 747 OE1 GLN A 94 -17.865 11.458 4.132 1.00 10.00 O ATOM 748 NE2 GLN A 94 -19.943 10.803 3.624 1.00 10.00 N ATOM 749 HE22 GLN A 94 -20.572 10.317 2.954 1.00 0.00 H ATOM 750 HE21 GLN A 94 -20.332 11.219 4.494 1.00 0.00 H ATOM 751 H GLN A 94 -14.161 9.180 1.502 1.00 0.00 H ATOM 752 N THR A 95 -15.001 10.609 -0.610 1.00 10.00 N ATOM 753 CA THR A 95 -14.810 11.599 -1.660 1.00 10.00 C ATOM 754 C THR A 95 -15.183 11.050 -3.036 1.00 10.00 C ATOM 755 O THR A 95 -15.762 11.758 -3.862 1.00 10.00 O ATOM 756 CB THR A 95 -13.345 12.063 -1.684 1.00 10.00 C ATOM 757 OG1 THR A 95 -12.580 11.258 -0.771 1.00 10.00 O ATOM 758 CG2 THR A 95 -13.232 13.530 -1.298 1.00 10.00 C ATOM 759 HG1 THR A 95 -11.635 11.554 -0.784 1.00 0.00 H ATOM 760 H THR A 95 -14.166 10.242 -0.110 1.00 0.00 H ATOM 761 N GLY A 96 -14.846 9.792 -3.280 1.00 10.00 N ATOM 762 CA GLY A 96 -15.150 9.180 -4.558 1.00 10.00 C ATOM 763 C GLY A 96 -13.991 9.284 -5.530 1.00 10.00 C ATOM 764 O GLY A 96 -14.102 8.883 -6.688 1.00 10.00 O ATOM 765 H GLY A 96 -14.358 9.238 -2.547 1.00 0.00 H ATOM 766 N GLY A 97 -12.875 9.822 -5.057 1.00 10.00 N ATOM 767 CA GLY A 97 -11.706 9.979 -5.902 1.00 10.00 C ATOM 768 C GLY A 97 -11.454 11.430 -6.254 1.00 10.00 C ATOM 769 O GLY A 97 -12.052 12.325 -5.655 1.00 10.00 O ATOM 770 H GLY A 97 -12.837 10.136 -4.066 1.00 0.00 H TER 771 GLY A 97 HETATM 772 N ASP A 1 -8.283 -20.294 -4.885 1.00 0.24 N HETATM 773 CA ASP A 1 -8.333 -19.119 -4.018 1.00 0.08 C HETATM 774 C ASP A 1 -7.794 -17.897 -4.742 1.00 0.23 C HETATM 775 O ASP A 1 -7.567 -17.949 -5.953 1.00 -0.39 O HETATM 776 N ASP A 1 -7.554 -16.805 -4.018 1.00 -0.26 N HETATM 777 CA ASP A 1 -7.054 -15.614 -4.671 1.00 0.16 C HETATM 778 C ASP A 1 -5.688 -15.200 -4.144 1.00 0.21 C HETATM 779 O ASP A 1 -5.515 -14.933 -2.955 1.00 -0.39 O HETATM 780 N ASP A 1 -4.731 -15.150 -5.059 1.00 -0.26 N HETATM 781 CA ASP A 1 -3.381 -14.719 -4.755 1.00 0.13 C HETATM 782 C ASP A 1 -2.967 -13.634 -5.729 1.00 0.20 C HETATM 783 O ASP A 1 -3.067 -13.822 -6.940 1.00 -0.39 O HETATM 784 N ASP A 1 -2.517 -12.508 -5.221 1.00 -0.27 N HETATM 785 CA ASP A 1 -2.090 -11.445 -6.101 1.00 0.12 C HETATM 786 C ASP A 1 -0.680 -11.007 -5.827 1.00 0.20 C HETATM 787 O ASP A 1 -0.338 -10.729 -4.685 1.00 -0.39 O HETATM 788 N ASP A 1 0.154 -10.961 -6.854 1.00 -0.26 N HETATM 789 CA ASP A 1 1.528 -10.523 -6.660 1.00 0.14 C HETATM 790 C ASP A 1 1.823 -9.309 -7.542 1.00 0.20 C HETATM 791 O ASP A 1 1.691 -9.365 -8.764 1.00 -0.39 O HETATM 792 N ASP A 1 2.198 -8.205 -6.906 1.00 -0.26 N HETATM 793 CA ASP A 1 2.527 -6.974 -7.616 1.00 0.13 C HETATM 794 C ASP A 1 3.893 -6.437 -7.180 1.00 0.20 C HETATM 795 O ASP A 1 4.174 -6.363 -5.980 1.00 -0.39 O HETATM 796 N ASP A 1 4.749 -6.086 -8.138 1.00 -0.26 N HETATM 797 CA ASP A 1 6.063 -5.534 -7.816 1.00 0.13 C HETATM 798 C ASP A 1 6.160 -4.108 -8.368 1.00 0.20 C HETATM 799 O ASP A 1 5.869 -3.853 -9.537 1.00 -0.39 O HETATM 800 N ASP A 1 6.566 -3.180 -7.514 1.00 -0.26 N HETATM 801 CA ASP A 1 6.663 -1.777 -7.888 1.00 0.13 C HETATM 802 C ASP A 1 8.082 -1.257 -7.718 1.00 0.20 C HETATM 803 O ASP A 1 8.740 -1.546 -6.721 1.00 -0.39 O HETATM 804 N ASP A 1 8.578 -0.529 -8.699 1.00 -0.26 N HETATM 805 CA ASP A 1 9.901 0.019 -8.583 1.00 0.16 C HETATM 806 CB ASP A 1 10.734 -0.482 -9.757 1.00 0.12 C HETATM 807 OG ASP A 1 12.083 -0.066 -9.668 1.00 -0.27 O HETATM 808 P ASP A 1 13.162 -1.010 -8.975 1.00 0.20 P HETATM 809 O1P ASP A 1 14.552 -0.664 -9.303 1.00 -0.55 O HETATM 810 O2P ASP A 1 12.868 -2.452 -9.071 1.00 -0.55 O HETATM 811 O3P ASP A 1 13.034 -0.684 -7.420 1.00 -0.55 O HETATM 812 H60 ASP A 1 10.303 -0.091 -10.690 1.00 0.07 H HETATM 813 H61 ASP A 1 10.702 -1.581 -9.771 1.00 0.07 H HETATM 814 C ASP A 1 9.823 1.531 -8.574 1.00 0.21 C HETATM 815 O ASP A 1 9.344 2.163 -9.519 1.00 -0.39 O HETATM 816 N ASP A 1 10.250 2.088 -7.462 1.00 -0.26 N HETATM 817 CA ASP A 1 10.258 3.513 -7.253 1.00 0.14 C HETATM 818 C ASP A 1 11.577 3.970 -6.664 1.00 0.21 C HETATM 819 O ASP A 1 12.109 3.340 -5.759 1.00 -0.39 O HETATM 820 N ASP A 1 12.123 5.030 -7.200 1.00 -0.26 N HETATM 821 CA ASP A 1 13.388 5.568 -6.722 1.00 0.16 C HETATM 822 CB ASP A 1 14.460 5.446 -7.749 1.00 0.12 C HETATM 823 OG ASP A 1 15.619 4.803 -7.221 1.00 -0.27 O HETATM 824 P ASP A 1 16.962 5.635 -7.022 1.00 0.20 P HETATM 825 O1P ASP A 1 16.886 6.211 -5.532 1.00 -0.55 O HETATM 826 O2P ASP A 1 17.062 6.823 -7.878 1.00 -0.55 O HETATM 827 O3P ASP A 1 18.173 4.803 -7.031 1.00 -0.55 O HETATM 828 H68 ASP A 1 14.737 6.452 -8.098 1.00 0.07 H HETATM 829 H69 ASP A 1 14.079 4.856 -8.596 1.00 0.07 H HETATM 830 C ASP A 1 13.277 7.033 -6.327 1.00 0.21 C HETATM 831 O ASP A 1 12.575 7.798 -6.990 1.00 -0.39 O HETATM 832 N ASP A 1 13.924 7.402 -5.225 1.00 -0.27 N HETATM 833 CA ASP A 1 13.937 8.790 -4.751 1.00 0.10 C HETATM 834 C ASP A 1 14.394 9.761 -5.847 1.00 0.06 C HETATM 835 O ASP A 1 14.837 9.366 -6.931 1.00 -0.57 O HETATM 836 OXT ASP A 1 14.342 10.987 -5.701 1.00 -0.57 O HETATM 837 CB ASP A 1 14.860 8.920 -3.538 1.00 -0.01 C HETATM 838 CG ASP A 1 15.221 10.354 -3.183 1.00 0.00 C HETATM 839 CD ASP A 1 14.111 11.086 -2.459 1.00 0.04 C HETATM 840 OE1 ASP A 1 13.801 12.233 -2.840 1.00 -0.57 O HETATM 841 OE2 ASP A 1 13.537 10.517 -1.507 1.00 -0.57 O HETATM 842 H74 ASP A 1 15.450 10.897 -4.112 1.00 0.04 H HETATM 843 H75 ASP A 1 16.111 10.341 -2.537 1.00 0.04 H HETATM 844 H72 ASP A 1 15.790 8.373 -3.751 1.00 0.03 H HETATM 845 H73 ASP A 1 14.357 8.466 -2.671 1.00 0.03 H HETATM 846 H71 ASP A 1 12.915 9.062 -4.449 1.00 0.07 H HETATM 847 H70 ASP A 1 14.419 6.709 -4.701 1.00 0.19 H HETATM 848 H67 ASP A 1 13.685 4.989 -5.835 1.00 0.08 H HETATM 849 H66 ASP A 1 11.658 5.484 -7.960 1.00 0.19 H HETATM 850 CB ASP A 1 9.098 3.949 -6.394 1.00 0.04 C HETATM 851 CG ASP A 1 8.735 5.396 -6.658 1.00 0.04 C HETATM 852 OD1 ASP A 1 8.846 5.843 -7.825 1.00 -0.57 O HETATM 853 OD2 ASP A 1 8.360 6.097 -5.704 1.00 -0.57 O HETATM 854 H64 ASP A 1 9.373 3.836 -5.335 1.00 0.05 H HETATM 855 H65 ASP A 1 8.228 3.314 -6.617 1.00 0.05 H HETATM 856 H63 ASP A 1 10.145 3.995 -8.235 1.00 0.08 H HETATM 857 H62 ASP A 1 10.584 1.496 -6.729 1.00 0.19 H HETATM 858 H59 ASP A 1 10.359 -0.321 -7.643 1.00 0.08 H HETATM 859 H58 ASP A 1 8.035 -0.359 -9.521 1.00 0.19 H HETATM 860 CB ASP A 1 5.687 -0.914 -7.049 1.00 -0.00 C HETATM 861 CG1 ASP A 1 5.797 0.576 -7.413 1.00 -0.05 C HETATM 862 CD1 ASP A 1 5.378 0.907 -8.833 1.00 -0.06 C HETATM 863 H55 ASP A 1 5.488 1.988 -9.005 1.00 0.02 H HETATM 864 H56 ASP A 1 4.327 0.617 -8.982 1.00 0.02 H HETATM 865 H57 ASP A 1 6.015 0.356 -9.541 1.00 0.02 H HETATM 866 H50 ASP A 1 6.844 0.886 -7.282 1.00 0.03 H HETATM 867 H51 ASP A 1 5.157 1.147 -6.724 1.00 0.03 H HETATM 868 CG2 ASP A 1 5.944 -1.115 -5.557 1.00 -0.06 C HETATM 869 H52 ASP A 1 5.862 -2.184 -5.312 1.00 0.02 H HETATM 870 H53 ASP A 1 5.201 -0.548 -4.977 1.00 0.02 H HETATM 871 H54 ASP A 1 6.954 -0.758 -5.308 1.00 0.02 H HETATM 872 H49 ASP A 1 4.662 -1.245 -7.271 1.00 0.03 H HETATM 873 H48 ASP A 1 6.385 -1.685 -8.948 1.00 0.08 H HETATM 874 H47 ASP A 1 6.813 -3.452 -6.584 1.00 0.19 H HETATM 875 CB ASP A 1 7.232 -6.401 -8.359 1.00 -0.01 C HETATM 876 CG1 ASP A 1 7.237 -6.447 -9.884 1.00 -0.06 C HETATM 877 H41 ASP A 1 8.076 -7.068 -10.229 1.00 0.02 H HETATM 878 H42 ASP A 1 7.348 -5.427 -10.281 1.00 0.02 H HETATM 879 H43 ASP A 1 6.290 -6.879 -10.241 1.00 0.02 H HETATM 880 CG2 ASP A 1 8.568 -5.888 -7.833 1.00 -0.06 C HETATM 881 H44 ASP A 1 8.544 -5.862 -6.734 1.00 0.02 H HETATM 882 H45 ASP A 1 8.749 -4.874 -8.219 1.00 0.02 H HETATM 883 H46 ASP A 1 9.375 -6.557 -8.166 1.00 0.02 H HETATM 884 H40 ASP A 1 7.091 -7.428 -7.990 1.00 0.03 H HETATM 885 H39 ASP A 1 6.155 -5.492 -6.721 1.00 0.08 H HETATM 886 H38 ASP A 1 4.487 -6.202 -9.096 1.00 0.19 H HETATM 887 CB ASP A 1 1.412 -5.910 -7.426 1.00 -0.00 C HETATM 888 CG1 ASP A 1 1.853 -4.521 -7.924 1.00 -0.05 C HETATM 889 CD1 ASP A 1 0.711 -3.528 -8.017 1.00 -0.06 C HETATM 890 H35 ASP A 1 1.094 -2.562 -8.377 1.00 0.02 H HETATM 891 H36 ASP A 1 0.258 -3.396 -7.023 1.00 0.02 H HETATM 892 H37 ASP A 1 -0.048 -3.906 -8.718 1.00 0.02 H HETATM 893 H30 ASP A 1 2.300 -4.634 -8.923 1.00 0.03 H HETATM 894 H31 ASP A 1 2.606 -4.123 -7.228 1.00 0.03 H HETATM 895 CG2 ASP A 1 0.976 -5.838 -5.970 1.00 -0.06 C HETATM 896 H32 ASP A 1 0.665 -6.837 -5.631 1.00 0.02 H HETATM 897 H33 ASP A 1 0.132 -5.139 -5.874 1.00 0.02 H HETATM 898 H34 ASP A 1 1.816 -5.486 -5.353 1.00 0.02 H HETATM 899 H29 ASP A 1 0.545 -6.223 -8.026 1.00 0.03 H HETATM 900 H28 ASP A 1 2.587 -7.209 -8.689 1.00 0.08 H HETATM 901 H27 ASP A 1 2.257 -8.218 -5.908 1.00 0.19 H HETATM 902 CB ASP A 1 2.491 -11.678 -6.981 1.00 0.03 C HETATM 903 SG ASP A 1 2.179 -13.181 -6.022 1.00 -0.17 S HETATM 904 H26 ASP A 1 2.845 -13.890 -6.285 1.00 0.10 H HETATM 905 H24 ASP A 1 3.517 -11.341 -6.773 1.00 0.04 H HETATM 906 H25 ASP A 1 2.395 -11.922 -8.049 1.00 0.04 H HETATM 907 H23 ASP A 1 1.663 -10.233 -5.607 1.00 0.08 H HETATM 908 H22 ASP A 1 -0.161 -11.228 -7.765 1.00 0.19 H HETATM 909 H20 ASP A 1 -2.760 -10.583 -5.965 1.00 0.08 H HETATM 910 H21 ASP A 1 -2.154 -11.800 -7.140 1.00 0.08 H HETATM 911 H19 ASP A 1 -2.470 -12.388 -4.229 1.00 0.19 H HETATM 912 CB ASP A 1 -2.409 -15.886 -4.823 1.00 -0.02 C HETATM 913 H16 ASP A 1 -1.394 -15.532 -4.589 1.00 0.03 H HETATM 914 H17 ASP A 1 -2.423 -16.316 -5.835 1.00 0.03 H HETATM 915 H18 ASP A 1 -2.707 -16.654 -4.094 1.00 0.03 H HETATM 916 H15 ASP A 1 -3.363 -14.307 -3.735 1.00 0.08 H HETATM 917 H14 ASP A 1 -4.949 -15.420 -5.997 1.00 0.19 H HETATM 918 CB ASP A 1 -8.025 -14.436 -4.472 1.00 0.09 C HETATM 919 OG1 ASP A 1 -9.378 -14.916 -4.415 1.00 -0.39 O HETATM 920 H10 ASP A 1 -9.968 -14.182 -4.292 1.00 0.21 H HETATM 921 CG2 ASP A 1 -7.888 -13.431 -5.599 1.00 -0.03 C HETATM 922 H11 ASP A 1 -8.590 -12.600 -5.436 1.00 0.03 H HETATM 923 H12 ASP A 1 -8.116 -13.921 -6.557 1.00 0.03 H HETATM 924 H13 ASP A 1 -6.859 -13.043 -5.621 1.00 0.03 H HETATM 925 H9 ASP A 1 -7.784 -13.937 -3.522 1.00 0.06 H HETATM 926 H8 ASP A 1 -6.966 -15.825 -5.747 1.00 0.08 H HETATM 927 H7 ASP A 1 -7.718 -16.808 -3.031 1.00 0.19 H HETATM 928 CB ASP A 1 -7.541 -19.370 -2.742 1.00 0.06 C HETATM 929 CG ASP A 1 -8.334 -20.180 -1.739 1.00 0.04 C HETATM 930 OD1 ASP A 1 -7.932 -21.326 -1.440 1.00 -0.57 O HETATM 931 OD2 ASP A 1 -9.365 -19.674 -1.249 1.00 -0.57 O HETATM 932 H5 ASP A 1 -7.278 -18.402 -2.290 1.00 0.05 H HETATM 933 H6 ASP A 1 -6.622 -19.918 -2.995 1.00 0.05 H HETATM 934 H4 ASP A 1 -9.382 -18.930 -3.747 1.00 0.11 H HETATM 935 H1 ASP A 1 -8.644 -21.093 -4.388 1.00 0.20 H HETATM 936 H2 ASP A 1 -7.329 -20.470 -5.157 1.00 0.20 H HETATM 937 H3 ASP A 1 -8.842 -20.129 -5.707 1.00 0.20 H CONECT 1 2 14 15 16 CONECT 14 1 CONECT 15 1 CONECT 16 1 CONECT 772 773 935 936 937 CONECT 773 772 774 928 934 CONECT 774 773 775 776 CONECT 775 774 CONECT 776 774 777 927 CONECT 777 776 778 918 926 CONECT 778 777 779 780 CONECT 779 778 CONECT 780 778 781 917 CONECT 781 780 782 912 916 CONECT 782 781 783 784 CONECT 783 782 CONECT 784 782 785 911 CONECT 785 784 786 909 910 CONECT 786 785 787 788 CONECT 787 786 CONECT 788 786 789 908 CONECT 789 788 790 902 907 CONECT 790 789 791 792 CONECT 791 790 CONECT 792 790 793 901 CONECT 793 792 794 887 900 CONECT 794 793 795 796 CONECT 795 794 CONECT 796 794 797 886 CONECT 797 796 798 875 885 CONECT 798 797 799 800 CONECT 799 798 CONECT 800 798 801 874 CONECT 801 800 802 860 873 CONECT 802 801 803 804 CONECT 803 802 CONECT 804 802 805 859 CONECT 805 804 806 814 858 CONECT 806 805 807 812 813 CONECT 807 806 808 CONECT 808 807 809 810 811 CONECT 809 808 CONECT 810 808 CONECT 811 808 CONECT 812 806 CONECT 813 806 CONECT 814 805 815 816 CONECT 815 814 CONECT 816 814 817 857 CONECT 817 816 818 850 856 CONECT 818 817 819 820 CONECT 819 818 CONECT 820 818 821 849 CONECT 821 820 822 830 848 CONECT 822 821 823 828 829 CONECT 823 822 824 CONECT 824 823 825 826 827 CONECT 825 824 CONECT 826 824 CONECT 827 824 CONECT 828 822 CONECT 829 822 CONECT 830 821 831 832 CONECT 831 830 CONECT 832 830 833 847 CONECT 833 832 834 837 846 CONECT 834 833 835 836 CONECT 835 834 CONECT 836 834 CONECT 837 833 838 844 845 CONECT 838 837 839 842 843 CONECT 839 838 840 841 CONECT 840 839 CONECT 841 839 CONECT 842 838 CONECT 843 838 CONECT 844 837 CONECT 845 837 CONECT 846 833 CONECT 847 832 CONECT 848 821 CONECT 849 820 CONECT 850 817 851 854 855 CONECT 851 850 852 853 CONECT 852 851 CONECT 853 851 CONECT 854 850 CONECT 855 850 CONECT 856 817 CONECT 857 816 CONECT 858 805 CONECT 859 804 CONECT 860 801 861 868 872 CONECT 861 860 862 866 867 CONECT 862 861 863 864 865 CONECT 863 862 CONECT 864 862 CONECT 865 862 CONECT 866 861 CONECT 867 861 CONECT 868 860 869 870 871 CONECT 869 868 CONECT 870 868 CONECT 871 868 CONECT 872 860 CONECT 873 801 CONECT 874 800 CONECT 875 797 876 880 884 CONECT 876 875 877 878 879 CONECT 877 876 CONECT 878 876 CONECT 879 876 CONECT 880 875 881 882 883 CONECT 881 880 CONECT 882 880 CONECT 883 880 CONECT 884 875 CONECT 885 797 CONECT 886 796 CONECT 887 793 888 895 899 CONECT 888 887 889 893 894 CONECT 889 888 890 891 892 CONECT 890 889 CONECT 891 889 CONECT 892 889 CONECT 893 888 CONECT 894 888 CONECT 895 887 896 897 898 CONECT 896 895 CONECT 897 895 CONECT 898 895 CONECT 899 887 CONECT 900 793 CONECT 901 792 CONECT 902 789 903 905 906 CONECT 903 902 904 CONECT 904 903 CONECT 905 902 CONECT 906 902 CONECT 907 789 CONECT 908 788 CONECT 909 785 CONECT 910 785 CONECT 911 784 CONECT 912 781 913 914 915 CONECT 913 912 CONECT 914 912 CONECT 915 912 CONECT 916 781 CONECT 917 780 CONECT 918 777 919 921 925 CONECT 919 918 920 CONECT 920 919 CONECT 921 918 922 923 924 CONECT 922 921 CONECT 923 921 CONECT 924 921 CONECT 925 918 CONECT 926 777 CONECT 927 776 CONECT 928 773 929 932 933 CONECT 929 928 930 931 CONECT 930 929 CONECT 931 929 CONECT 932 928 CONECT 933 928 CONECT 934 773 CONECT 935 772 CONECT 936 772 CONECT 937 772 MASTER 0 0 0 0 0 0 0 0 936 1 170 6 END
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Structure:
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Protein
Pocket-Ligand
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Related entries of code: 6k5t
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
6k5r
RCSB PDB
PDBbind
12aa, >6K5R_2|Chain... *
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
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PDBbind
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PDBbind
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PDBbind
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12-mer
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RCSB PDB
PDBbind
12-mer
1ujk
RCSB PDB
PDBbind
12-mer
1upk
RCSB PDB
PDBbind
12-mer
1w80
RCSB PDB
PDBbind
12-mer
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PDBbind
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PDBbind
12-mer
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
12-mer
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RCSB PDB
PDBbind
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PDBbind
12-mer
2g6q
RCSB PDB
PDBbind
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PDBbind
12-mer
2jbu
RCSB PDB
PDBbind
12-mer
2kff
RCSB PDB
PDBbind
12-mer
2kfg
RCSB PDB
PDBbind
12-mer
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RCSB PDB
PDBbind
12-mer
2ltv
RCSB PDB
PDBbind
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RCSB PDB
PDBbind
12-mer
2mwp
RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
12-mer
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PDBbind
12-mer
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RCSB PDB
PDBbind
12-mer
2pv3
RCSB PDB
PDBbind
12-mer
2qbx
RCSB PDB
PDBbind
12-mer
2qic
RCSB PDB
PDBbind
12-mer
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PDBbind
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PDBbind
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RCSB PDB
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RCSB PDB
PDBbind
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PDBbind
12-mer
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PDBbind
12-mer
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RCSB PDB
PDBbind
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PDBbind
12-mer
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RCSB PDB
PDBbind
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12-mer
3ds4
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PDBbind
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PDBbind
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RCSB PDB
PDBbind
12-mer
3ggw
RCSB PDB
PDBbind
12-mer
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RCSB PDB
PDBbind
12-mer
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RCSB PDB
PDBbind
12-mer
3i5r
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PDBbind
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PDBbind
12-mer
3ivq
RCSB PDB
PDBbind
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PDBbind
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3shb
RCSB PDB
PDBbind
12-mer
3sw9
RCSB PDB
PDBbind
12-mer
3tpx
RCSB PDB
PDBbind
12-mer
3tsz
RCSB PDB
PDBbind
12-mer
3u2q
RCSB PDB
PDBbind
12-mer
3ued
RCSB PDB
PDBbind
12-mer
3uef
RCSB PDB
PDBbind
12-mer
3ueo
RCSB PDB
PDBbind
12-mer
3uvw
RCSB PDB
PDBbind
12-mer
4a4c
RCSB PDB
PDBbind
12-mer
4b8p
RCSB PDB
PDBbind
12-mer
4ba3
RCSB PDB
PDBbind
12-mer
4cc2
RCSB PDB
PDBbind
12-mer
4cc3
RCSB PDB
PDBbind
12-mer
4cc7
RCSB PDB
PDBbind
12-mer
4dow
RCSB PDB
PDBbind
12-mer
4gao
RCSB PDB
PDBbind
12-mer
4gq6
RCSB PDB
PDBbind
12-mer
4gw1
RCSB PDB
PDBbind
12-mer
4gw5
RCSB PDB
PDBbind
12-mer
4hy9
RCSB PDB
PDBbind
12-mer
4j26
RCSB PDB
PDBbind
12-mer
4jfx
RCSB PDB
PDBbind
12-mer
4jfz
RCSB PDB
PDBbind
12-mer
4jg0
RCSB PDB
PDBbind
12-mer
4jg1
RCSB PDB
PDBbind
12-mer
4l58
RCSB PDB
PDBbind
12-mer
4qh7
RCSB PDB
PDBbind
12-mer
4rxz
RCSB PDB
PDBbind
12-mer
4twt
RCSB PDB
PDBbind
12-mer
4u7t
RCSB PDB
PDBbind
12-mer
4ux9
RCSB PDB
PDBbind
12-mer
4w50
RCSB PDB
PDBbind
12-mer
4wht
RCSB PDB
PDBbind
12-mer
4why
RCSB PDB
PDBbind
12-mer
4x8p
RCSB PDB
PDBbind
12-mer
4yhz
RCSB PDB
PDBbind
12-mer
4ym4
RCSB PDB
PDBbind
12-mer
4z2o
RCSB PDB
PDBbind
12-mer
4z2p
RCSB PDB
PDBbind
12-mer
4z68
RCSB PDB
PDBbind
12-mer
4znx
RCSB PDB
PDBbind
12-mer
5b56
RCSB PDB
PDBbind
12-mer
5d2a
RCSB PDB
PDBbind
12-mer
5eeq
RCSB PDB
PDBbind
12-mer
5esq
RCSB PDB
PDBbind
12-mer
5etu
RCSB PDB
PDBbind
12-mer
5euk
RCSB PDB
PDBbind
12-mer
5f88
RCSB PDB
PDBbind
12-mer
5ff6
RCSB PDB
PDBbind
12-mer
5ggp
RCSB PDB
PDBbind
12-mer
5gr9
RCSB PDB
PDBbind
12-mer
5huw
RCSB PDB
PDBbind
12-mer
5huy
RCSB PDB
PDBbind
12-mer
5hyq
RCSB PDB
PDBbind
12-mer
5i2i
RCSB PDB
PDBbind
12-mer
5icy
RCSB PDB
PDBbind
12-mer
5icz
RCSB PDB
PDBbind
12-mer
5id1
RCSB PDB
PDBbind
12-mer
5ih2
RCSB PDB
PDBbind
12-mer
5iop
RCSB PDB
PDBbind
12-mer
5ir1
RCSB PDB
PDBbind
12-mer
5itf
RCSB PDB
PDBbind
12-mer
5iv2
RCSB PDB
PDBbind
12-mer
5ivn
RCSB PDB
PDBbind
12-mer
5ivz
RCSB PDB
PDBbind
12-mer
5ixq
RCSB PDB
PDBbind
12-mer
5iyv
RCSB PDB
PDBbind
12-mer
5lgr
RCSB PDB
PDBbind
12-mer
5moc
RCSB PDB
PDBbind
12-mer
5n7x
RCSB PDB
PDBbind
12-mer
5n8j
RCSB PDB
PDBbind
12-mer
5t1k
RCSB PDB
PDBbind
12-mer
5t1l
RCSB PDB
PDBbind
12-mer
5t1m
RCSB PDB
PDBbind
12-mer
5tbn
RCSB PDB
PDBbind
12-mer
5th2
RCSB PDB
PDBbind
12-mer
5v1d
RCSB PDB
PDBbind
12-mer
5w4s
RCSB PDB
PDBbind
12-mer
5w5s
RCSB PDB
PDBbind
12-mer
5w5u
RCSB PDB
PDBbind
12-mer
5w6i
RCSB PDB
PDBbind
12-mer
5w6r
RCSB PDB
PDBbind
12-mer
5w6t
RCSB PDB
PDBbind
12-mer
5w6u
RCSB PDB
PDBbind
12-mer
5wle
RCSB PDB
PDBbind
12-mer
5wxf
RCSB PDB
PDBbind
12-mer
5wxo
RCSB PDB
PDBbind
12-mer
5xup
RCSB PDB
PDBbind
12-mer
5xwr
RCSB PDB
PDBbind
12-mer
5xxk
RCSB PDB
PDBbind
12-mer
5y1u
RCSB PDB
PDBbind
12-mer
5y59
RCSB PDB
PDBbind
12-mer
6bgg
RCSB PDB
PDBbind
12-mer
6e83
RCSB PDB
PDBbind
12-mer
6f7t
RCSB PDB
PDBbind
12-mer
6f8g
RCSB PDB
PDBbind
12-mer
6rr0
RCSB PDB
PDBbind
12-mer
6qtr
RCSB PDB
PDBbind
12-mer
6qto
RCSB PDB
PDBbind
12-mer
6pit
RCSB PDB
PDBbind
12-mer
6peu
RCSB PDB
PDBbind
12-mer
6o3x
RCSB PDB
PDBbind
12-mer
6nk0
RCSB PDB
PDBbind
12-mer
6mm5
RCSB PDB
PDBbind
12-mer
6k5r
RCSB PDB
PDBbind
12-mer
6iam
RCSB PDB
PDBbind
12-mer
6hy2
RCSB PDB
PDBbind
12-mer
6byk
RCSB PDB
PDBbind
12-mer
6bw4
RCSB PDB
PDBbind
12-mer
6bw3
RCSB PDB
PDBbind
12-mer
6a8g
RCSB PDB
PDBbind
12-mer
5zop
RCSB PDB
PDBbind
12-mer
Entry Information
PDB ID
6k5t
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
SUMO1
Ligand Name
12-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=58.2uM
Release Year
2019
Protein/NA Sequence
Check fasta file
Primary Reference
(2019) J.Biol.Chem. Vol. 294: pp. 14546-14561
Ligand Properties
Formula
C
4
8
H
8
5
N
1
2
O
2
8
P
2
S
Molecular Weight
1372.260
Exact Mass
1371.480
No. of atoms
176
No. of bonds
175
Polar Surface Area
722.99
LOGP Value
-4.93 (
Computed with XLOGP3
)
-4.82 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 13
No. of Hydrogen Bond Acceptors: 26
No. of Rotatable Bonds: 50
No. of Nitrogen and Oxygen Atoms: 40
No. of Rings: 0
Canonical SMILES
SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)COP(O)(O)O)CC(=O)O)COP(O)(O)O)[C@H](CC)C)C(C)C)[C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(=O)O)[NH3+])C
InChI String
InChI=1S/C48H86N12O28P2S/c1-9-20(5)35(45(76)56-28(17-88-90(84,85)86)42(73)54-26(14-33(67)68)40(71)55-27(16-87-89(81,82)83)41(72)53-25(48(79)80)11-12-31(63)64)59-44(75)34(19(3)4)57-46(77)36(21(6)10-2)58-43(74)29(18-91)52-30(62)15-50-38(69)22(7)51-47(78)37(23(8)61)60-39(70)24(49)13-32(65)66/h19-29,34-37,61,81-86,89-91H,9-18,49H2,1-8H3,(H,50,69)(H,51,78)(H,52,62)(H,53,72)(H,54,73)(H,55,71)(H,56,76)(H,57,77)(H,58,74)(H,59,75)(H,60,70)(H,63,64)(H,65,66)(H,67,68)(H,79,80)/p+1/t20-,21-,22-,23+,24-,25-,26-,27-,28-,29-,34-,35-,36-,37-/m0/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):
P19893
P63165
Entrez Gene ID
NCBI Entrez Gene ID:
7341
ASD
Information of known allosteric effects of PDB entries
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