Browse entries in the PDBbind-CN Database
HEADER 4Q6F_COMPLEX COMPND 4Q6F_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 56 SER VAL ASN LYS VAL THR CYS LEU VAL CYS ARG LYS GLY SEQRES 2 A 56 ASP ASN ASP GLU PHE LEU LEU LEU CYS ASP GLY CYS ASP SEQRES 3 A 56 ARG GLY CYS HIS ILE TYR CYS HIS ARG PRO LYS MET GLU SEQRES 4 A 56 ALA VAL PRO GLU GLY ASP TRP PHE CYS THR VAL CYS LEU SEQRES 5 A 56 ALA GLN GLN VAL HET ZN A 1 1 HET ZN A 2 1 HET ALA A 81 90 ATOM 1 N SER A1673 -14.728 -17.391 -8.774 1.00 74.10 N ATOM 2 CA SER A1673 -14.002 -18.168 -9.822 1.00 74.55 C ATOM 3 C SER A1673 -12.781 -18.894 -9.260 1.00 74.01 C ATOM 4 O SER A1673 -12.906 -20.049 -8.847 1.00 70.03 O ATOM 5 CB SER A1673 -13.580 -17.271 -11.007 1.00 71.91 C ATOM 6 OG SER A1673 -14.557 -17.277 -12.029 1.00 70.01 O ATOM 7 HG SER A1673 -14.259 -16.695 -12.772 1.00 0.00 H ATOM 8 HN3 SER A1673 -14.088 -16.680 -8.366 1.00 0.00 H ATOM 9 HN2 SER A1673 -15.052 -18.038 -8.027 1.00 0.00 H ATOM 10 HN1 SER A1673 -15.548 -16.916 -9.202 1.00 0.00 H ATOM 11 N VAL A1674 -11.645 -18.179 -9.190 1.00 75.41 N ATOM 12 CA VAL A1674 -10.268 -18.756 -9.350 1.00 75.03 C ATOM 13 C VAL A1674 -10.003 -20.118 -8.686 1.00 72.77 C ATOM 14 O VAL A1674 -9.386 -20.977 -9.312 1.00 66.92 O ATOM 15 CB VAL A1674 -9.141 -17.729 -8.993 1.00 72.73 C ATOM 16 CG1 VAL A1674 -7.808 -18.414 -8.646 1.00 71.48 C ATOM 17 CG2 VAL A1674 -8.938 -16.753 -10.142 1.00 71.42 C ATOM 18 H VAL A1674 -11.725 -17.157 -9.013 1.00 0.00 H ATOM 19 N ASN A1675 -10.466 -20.324 -7.450 1.00 69.96 N ATOM 20 CA ASN A1675 -10.379 -21.657 -6.836 1.00 68.95 C ATOM 21 C ASN A1675 -11.143 -22.752 -7.631 1.00 62.57 C ATOM 22 O ASN A1675 -10.877 -23.936 -7.438 1.00 61.10 O ATOM 23 CB ASN A1675 -10.769 -21.641 -5.340 1.00 73.83 C ATOM 24 CG ASN A1675 -12.009 -20.811 -5.054 1.00 76.78 C ATOM 25 OD1 ASN A1675 -12.063 -19.621 -5.371 1.00 85.29 O ATOM 26 ND2 ASN A1675 -13.006 -21.426 -4.435 1.00 79.56 N ATOM 27 HD22 ASN A1675 -12.921 -22.432 -4.185 1.00 0.00 H ATOM 28 HD21 ASN A1675 -13.874 -20.903 -4.200 1.00 0.00 H ATOM 29 H ASN A1675 -10.890 -19.537 -6.919 1.00 0.00 H ATOM 30 N LYS A1676 -12.042 -22.345 -8.539 1.00 56.97 N ATOM 31 CA LYS A1676 -12.846 -23.251 -9.382 1.00 54.75 C ATOM 32 C LYS A1676 -12.206 -23.594 -10.748 1.00 54.89 C ATOM 33 O LYS A1676 -12.734 -24.445 -11.487 1.00 52.00 O ATOM 34 CB LYS A1676 -14.223 -22.616 -9.655 1.00 54.74 C ATOM 35 H LYS A1676 -12.182 -21.321 -8.657 1.00 0.00 H ATOM 36 N VAL A1677 -11.100 -22.929 -11.095 1.00 48.31 N ATOM 37 CA VAL A1677 -10.461 -23.146 -12.392 1.00 45.37 C ATOM 38 C VAL A1677 -9.841 -24.532 -12.504 1.00 41.55 C ATOM 39 O VAL A1677 -9.204 -25.055 -11.565 1.00 40.83 O ATOM 40 CB VAL A1677 -9.427 -22.046 -12.743 1.00 46.79 C ATOM 41 CG1 VAL A1677 -8.261 -22.042 -11.787 1.00 48.16 C ATOM 42 CG2 VAL A1677 -8.916 -22.226 -14.165 1.00 47.70 C ATOM 43 H VAL A1677 -10.686 -22.245 -10.430 1.00 0.00 H ATOM 44 N THR A1678 -10.065 -25.139 -13.656 1.00 39.75 N ATOM 45 CA THR A1678 -9.536 -26.479 -13.939 1.00 38.56 C ATOM 46 C THR A1678 -8.735 -26.451 -15.241 1.00 36.02 C ATOM 47 O THR A1678 -8.880 -25.536 -16.045 1.00 36.86 O ATOM 48 CB THR A1678 -10.694 -27.479 -14.013 1.00 40.52 C ATOM 49 OG1 THR A1678 -11.619 -27.022 -14.993 1.00 43.74 O ATOM 50 CG2 THR A1678 -11.408 -27.563 -12.666 1.00 40.86 C ATOM 51 HG1 THR A1678 -12.375 -27.658 -15.054 1.00 0.00 H ATOM 52 H THR A1678 -10.631 -24.655 -14.382 1.00 0.00 H ATOM 53 N CYS A1679 -7.869 -27.444 -15.424 1.00 30.87 N ATOM 54 CA CYS A1679 -7.019 -27.520 -16.586 1.00 28.33 C ATOM 55 C CYS A1679 -7.813 -27.976 -17.792 1.00 28.07 C ATOM 56 O CYS A1679 -8.540 -28.965 -17.715 1.00 30.23 O ATOM 57 CB CYS A1679 -5.890 -28.491 -16.296 1.00 26.65 C ATOM 58 SG CYS A1679 -4.844 -28.894 -17.688 1.00 26.06 S ATOM 59 H CYS A1679 -7.803 -28.191 -14.704 1.00 0.00 H ATOM 60 N LEU A1680 -7.654 -27.277 -18.907 1.00 28.88 N ATOM 61 CA LEU A1680 -8.336 -27.628 -20.142 1.00 30.13 C ATOM 62 C LEU A1680 -7.999 -29.024 -20.630 1.00 30.83 C ATOM 63 O LEU A1680 -8.812 -29.650 -21.289 1.00 30.77 O ATOM 64 CB LEU A1680 -7.988 -26.648 -21.282 1.00 30.05 C ATOM 65 CG LEU A1680 -8.747 -25.333 -21.310 1.00 31.70 C ATOM 66 CD1 LEU A1680 -8.091 -24.359 -22.285 1.00 33.00 C ATOM 67 CD2 LEU A1680 -10.215 -25.562 -21.670 1.00 32.19 C ATOM 68 H LEU A1680 -7.021 -26.452 -18.898 1.00 0.00 H ATOM 69 N VAL A1681 -6.796 -29.508 -20.337 1.00 30.01 N ATOM 70 CA VAL A1681 -6.322 -30.765 -20.898 1.00 28.65 C ATOM 71 C VAL A1681 -6.785 -31.943 -20.044 1.00 32.27 C ATOM 72 O VAL A1681 -7.424 -32.862 -20.557 1.00 31.92 O ATOM 73 CB VAL A1681 -4.774 -30.770 -20.975 1.00 29.00 C ATOM 74 CG1 VAL A1681 -4.244 -32.054 -21.593 1.00 29.03 C ATOM 75 CG2 VAL A1681 -4.301 -29.569 -21.795 1.00 30.85 C ATOM 76 H VAL A1681 -6.178 -28.976 -19.691 1.00 0.00 H ATOM 77 N CYS A1682 -6.441 -31.914 -18.751 1.00 29.68 N ATOM 78 CA CYS A1682 -6.664 -33.036 -17.852 1.00 31.60 C ATOM 79 C CYS A1682 -7.949 -32.876 -17.022 1.00 31.53 C ATOM 80 O CYS A1682 -8.355 -33.802 -16.373 1.00 34.50 O ATOM 81 CB CYS A1682 -5.482 -33.240 -16.913 1.00 29.23 C ATOM 82 SG CYS A1682 -5.330 -32.036 -15.568 1.00 29.08 S ATOM 83 H CYS A1682 -5.996 -31.054 -18.373 1.00 0.00 H ATOM 84 N ARG A1683 -8.540 -31.691 -17.029 1.00 33.96 N ATOM 85 CA ARG A1683 -9.803 -31.388 -16.314 1.00 38.21 C ATOM 86 C ARG A1683 -9.749 -31.333 -14.799 1.00 37.51 C ATOM 87 O ARG A1683 -10.797 -31.131 -14.182 1.00 38.19 O ATOM 88 CB ARG A1683 -10.950 -32.313 -16.749 1.00 41.31 C ATOM 89 CG ARG A1683 -11.036 -32.592 -18.223 1.00 47.22 C ATOM 90 CD ARG A1683 -11.040 -31.331 -19.072 1.00 54.55 C ATOM 91 NE ARG A1683 -10.543 -31.636 -20.422 1.00 65.08 N ATOM 92 CZ ARG A1683 -11.298 -31.800 -21.516 1.00 70.38 C ATOM 93 NH1 ARG A1683 -12.623 -31.675 -21.474 1.00 69.88 N ATOM 94 NH2 ARG A1683 -10.713 -32.087 -22.679 1.00 73.93 N ATOM 95 HE ARG A1683 -9.514 -31.733 -20.537 1.00 0.00 H ATOM 96 HH12 ARG A1683 -13.185 -31.808 -22.339 1.00 0.00 H ATOM 97 HH11 ARG A1683 -13.095 -31.445 -20.577 1.00 0.00 H ATOM 98 HH22 ARG A1683 -11.291 -32.216 -23.534 1.00 0.00 H ATOM 99 HH21 ARG A1683 -9.679 -32.182 -22.731 1.00 0.00 H ATOM 100 H ARG A1683 -8.090 -30.925 -17.570 1.00 0.00 H ATOM 101 N LYS A1684 -8.565 -31.481 -14.201 1.00 35.44 N ATOM 102 CA LYS A1684 -8.380 -31.333 -12.751 1.00 35.89 C ATOM 103 C LYS A1684 -7.963 -29.927 -12.325 1.00 36.29 C ATOM 104 O LYS A1684 -7.407 -29.135 -13.119 1.00 32.66 O ATOM 105 CB LYS A1684 -7.327 -32.299 -12.255 1.00 37.05 C ATOM 106 CG LYS A1684 -7.680 -33.761 -12.509 1.00 41.48 C ATOM 107 CD LYS A1684 -6.497 -34.605 -12.078 1.00 47.46 C ATOM 108 CE LYS A1684 -6.657 -36.082 -12.399 1.00 52.63 C ATOM 109 NZ LYS A1684 -5.317 -36.724 -12.208 1.00 53.17 N ATOM 110 HZ1 LYS A1684 -4.628 -36.282 -12.849 1.00 0.00 H ATOM 111 HZ2 LYS A1684 -5.009 -36.594 -11.223 1.00 0.00 H ATOM 112 HZ3 LYS A1684 -5.387 -37.740 -12.419 1.00 0.00 H ATOM 113 H LYS A1684 -7.737 -31.711 -14.787 1.00 0.00 H ATOM 114 N GLY A1685 -8.230 -29.615 -11.059 1.00 34.36 N ATOM 115 CA GLY A1685 -7.911 -28.300 -10.514 1.00 35.66 C ATOM 116 C GLY A1685 -6.782 -28.335 -9.500 1.00 35.81 C ATOM 117 O GLY A1685 -6.588 -27.372 -8.762 1.00 35.74 O ATOM 118 H GLY A1685 -8.676 -30.325 -10.444 1.00 0.00 H ATOM 119 N ASP A1686 -6.029 -29.434 -9.469 1.00 36.29 N ATOM 120 CA ASP A1686 -4.977 -29.612 -8.462 1.00 35.84 C ATOM 121 C ASP A1686 -3.665 -28.960 -8.927 1.00 36.38 C ATOM 122 O ASP A1686 -3.592 -28.434 -10.064 1.00 34.08 O ATOM 123 CB ASP A1686 -4.753 -31.103 -8.218 1.00 37.31 C ATOM 124 CG ASP A1686 -4.369 -31.857 -9.491 1.00 40.24 C ATOM 125 OD1 ASP A1686 -4.504 -31.331 -10.632 1.00 40.65 O ATOM 126 OD2 ASP A1686 -3.930 -32.997 -9.351 1.00 45.67 O ATOM 127 H ASP A1686 -6.191 -30.182 -10.174 1.00 0.00 H ATOM 128 N ASN A1687 -2.645 -28.992 -8.061 1.00 31.54 N ATOM 129 CA ASN A1687 -1.316 -28.468 -8.378 1.00 31.35 C ATOM 130 C ASN A1687 -1.418 -27.027 -8.882 1.00 32.05 C ATOM 131 O ASN A1687 -0.904 -26.648 -9.980 1.00 26.72 O ATOM 132 CB ASN A1687 -0.612 -29.371 -9.393 1.00 30.95 C ATOM 133 CG ASN A1687 -0.290 -30.752 -8.847 1.00 32.28 C ATOM 134 OD1 ASN A1687 -0.262 -31.728 -9.572 1.00 33.45 O ATOM 135 ND2 ASN A1687 -0.013 -30.825 -7.594 1.00 33.38 N ATOM 136 HD22 ASN A1687 -0.047 -29.970 -7.003 1.00 0.00 H ATOM 137 HD21 ASN A1687 0.245 -31.739 -7.171 1.00 0.00 H ATOM 138 H ASN A1687 -2.804 -29.408 -7.121 1.00 0.00 H ATOM 139 N ASP A1688 -2.057 -26.225 -8.040 1.00 32.92 N ATOM 140 CA ASP A1688 -2.401 -24.814 -8.325 1.00 37.45 C ATOM 141 C ASP A1688 -1.248 -23.978 -8.855 1.00 34.39 C ATOM 142 O ASP A1688 -1.428 -23.196 -9.781 1.00 35.48 O ATOM 143 CB ASP A1688 -2.916 -24.116 -7.041 1.00 42.96 C ATOM 144 CG ASP A1688 -4.181 -24.741 -6.484 1.00 49.16 C ATOM 145 OD1 ASP A1688 -4.565 -25.856 -6.913 1.00 57.15 O ATOM 146 OD2 ASP A1688 -4.769 -24.120 -5.578 1.00 55.62 O ATOM 147 H ASP A1688 -2.335 -26.614 -7.117 1.00 0.00 H ATOM 148 N GLU A1689 -0.071 -24.130 -8.245 1.00 32.81 N ATOM 149 CA GLU A1689 1.137 -23.375 -8.655 1.00 33.39 C ATOM 150 C GLU A1689 1.663 -23.713 -10.057 1.00 30.02 C ATOM 151 O GLU A1689 2.486 -22.989 -10.588 1.00 28.07 O ATOM 152 CB GLU A1689 2.296 -23.520 -7.666 1.00 39.18 C ATOM 153 CG GLU A1689 2.677 -24.934 -7.289 1.00 42.80 C ATOM 154 CD GLU A1689 1.718 -25.530 -6.264 1.00 48.65 C ATOM 155 OE1 GLU A1689 1.577 -24.961 -5.154 1.00 55.21 O ATOM 156 OE2 GLU A1689 1.067 -26.536 -6.591 1.00 49.38 O ATOM 157 H GLU A1689 0.001 -24.802 -7.454 1.00 0.00 H ATOM 158 N PHE A1690 1.228 -24.835 -10.612 1.00 28.82 N ATOM 159 CA PHE A1690 1.539 -25.212 -12.007 1.00 26.86 C ATOM 160 C PHE A1690 0.416 -24.837 -12.960 1.00 26.75 C ATOM 161 O PHE A1690 0.550 -25.044 -14.168 1.00 26.52 O ATOM 162 CB PHE A1690 1.770 -26.729 -12.081 1.00 26.15 C ATOM 163 CG PHE A1690 3.032 -27.185 -11.374 1.00 27.38 C ATOM 164 CD1 PHE A1690 3.011 -27.530 -10.027 1.00 28.37 C ATOM 165 CD2 PHE A1690 4.235 -27.252 -12.057 1.00 27.26 C ATOM 166 CE1 PHE A1690 4.176 -27.949 -9.396 1.00 28.67 C ATOM 167 CE2 PHE A1690 5.398 -27.677 -11.426 1.00 26.52 C ATOM 168 CZ PHE A1690 5.369 -28.018 -10.102 1.00 26.19 C ATOM 169 H PHE A1690 0.643 -25.478 -10.041 1.00 0.00 H ATOM 170 N LEU A1691 -0.696 -24.310 -12.430 1.00 27.38 N ATOM 171 CA LEU A1691 -1.940 -24.214 -13.192 1.00 29.18 C ATOM 172 C LEU A1691 -2.060 -22.793 -13.710 1.00 30.79 C ATOM 173 O LEU A1691 -2.433 -21.859 -12.991 1.00 29.15 O ATOM 174 CB LEU A1691 -3.165 -24.658 -12.380 1.00 29.77 C ATOM 175 CG LEU A1691 -4.312 -25.272 -13.176 1.00 32.57 C ATOM 176 CD1 LEU A1691 -5.428 -25.737 -12.237 1.00 35.46 C ATOM 177 CD2 LEU A1691 -4.882 -24.299 -14.190 1.00 33.81 C ATOM 178 H LEU A1691 -0.674 -23.960 -11.451 1.00 0.00 H ATOM 179 N LEU A1692 -1.631 -22.663 -14.961 1.00 30.73 N ATOM 180 CA LEU A1692 -1.608 -21.421 -15.708 1.00 33.46 C ATOM 181 C LEU A1692 -3.032 -20.896 -16.024 1.00 30.44 C ATOM 182 O LEU A1692 -3.895 -21.629 -16.480 1.00 30.26 O ATOM 183 CB LEU A1692 -0.803 -21.668 -16.976 1.00 32.77 C ATOM 184 CG LEU A1692 -0.574 -20.546 -17.960 1.00 38.12 C ATOM 185 CD1 LEU A1692 0.081 -19.376 -17.239 1.00 42.03 C ATOM 186 CD2 LEU A1692 0.309 -21.067 -19.080 1.00 35.64 C ATOM 187 H LEU A1692 -1.285 -23.518 -15.441 1.00 0.00 H ATOM 188 N LEU A1693 -3.273 -19.642 -15.688 1.00 33.24 N ATOM 189 CA LEU A1693 -4.549 -18.990 -15.923 1.00 32.56 C ATOM 190 C LEU A1693 -4.510 -18.163 -17.242 1.00 32.57 C ATOM 191 O LEU A1693 -3.542 -17.425 -17.494 1.00 32.72 O ATOM 192 CB LEU A1693 -4.860 -18.070 -14.768 1.00 34.59 C ATOM 193 CG LEU A1693 -4.933 -18.600 -13.331 1.00 35.53 C ATOM 194 CD1 LEU A1693 -5.356 -17.474 -12.387 1.00 37.91 C ATOM 195 CD2 LEU A1693 -5.900 -19.766 -13.223 1.00 36.88 C ATOM 196 H LEU A1693 -2.513 -19.096 -15.234 1.00 0.00 H ATOM 197 N CYS A1694 -5.560 -18.296 -18.068 1.00 29.43 N ATOM 198 CA CYS A1694 -5.693 -17.484 -19.274 1.00 29.34 C ATOM 199 C CYS A1694 -5.885 -16.017 -18.870 1.00 30.52 C ATOM 200 O CYS A1694 -6.661 -15.715 -17.933 1.00 29.75 O ATOM 201 CB CYS A1694 -6.874 -17.958 -20.140 1.00 29.24 C ATOM 202 SG CYS A1694 -7.027 -17.066 -21.697 1.00 28.55 S ATOM 203 H CYS A1694 -6.297 -18.995 -17.843 1.00 0.00 H ATOM 204 N ASP A1695 -5.148 -15.124 -19.540 1.00 29.84 N ATOM 205 CA ASP A1695 -5.356 -13.684 -19.372 1.00 33.27 C ATOM 206 C ASP A1695 -6.603 -13.144 -20.115 1.00 37.89 C ATOM 207 O ASP A1695 -6.989 -12.008 -19.877 1.00 40.49 O ATOM 208 CB ASP A1695 -4.095 -12.905 -19.760 1.00 34.73 C ATOM 209 CG ASP A1695 -2.983 -13.067 -18.742 1.00 36.21 C ATOM 210 OD1 ASP A1695 -3.197 -12.696 -17.569 1.00 37.05 O ATOM 211 OD2 ASP A1695 -1.922 -13.611 -19.088 1.00 37.64 O ATOM 212 H ASP A1695 -4.412 -15.459 -20.194 1.00 0.00 H ATOM 213 N GLY A1696 -7.248 -13.939 -20.970 1.00 36.12 N ATOM 214 CA GLY A1696 -8.449 -13.498 -21.676 1.00 36.12 C ATOM 215 C GLY A1696 -9.777 -14.074 -21.202 1.00 37.60 C ATOM 216 O GLY A1696 -10.822 -13.626 -21.648 1.00 37.37 O ATOM 217 H GLY A1696 -6.886 -14.899 -21.139 1.00 0.00 H ATOM 218 N CYS A1697 -9.753 -15.080 -20.332 1.00 34.77 N ATOM 219 CA CYS A1697 -10.973 -15.729 -19.889 1.00 34.50 C ATOM 220 C CYS A1697 -10.718 -16.435 -18.558 1.00 34.55 C ATOM 221 O CYS A1697 -9.678 -16.230 -17.937 1.00 36.46 O ATOM 222 CB CYS A1697 -11.498 -16.700 -20.950 1.00 34.34 C ATOM 223 SG CYS A1697 -10.513 -18.229 -21.156 1.00 31.39 S ATOM 224 H CYS A1697 -8.839 -15.409 -19.961 1.00 0.00 H ATOM 225 N ASP A1698 -11.667 -17.263 -18.137 1.00 34.44 N ATOM 226 CA ASP A1698 -11.566 -18.055 -16.905 1.00 39.59 C ATOM 227 C ASP A1698 -10.930 -19.444 -17.031 1.00 37.41 C ATOM 228 O ASP A1698 -11.004 -20.226 -16.084 1.00 39.96 O ATOM 229 CB ASP A1698 -12.976 -18.243 -16.317 1.00 44.77 C ATOM 230 CG ASP A1698 -13.580 -16.937 -15.835 1.00 52.58 C ATOM 231 OD1 ASP A1698 -12.811 -15.961 -15.621 1.00 53.79 O ATOM 232 OD2 ASP A1698 -14.823 -16.889 -15.671 1.00 60.32 O ATOM 233 H ASP A1698 -12.529 -17.355 -18.711 1.00 0.00 H ATOM 234 N ARG A1699 -10.320 -19.770 -18.168 1.00 33.98 N ATOM 235 CA ARG A1699 -9.783 -21.117 -18.370 1.00 33.39 C ATOM 236 C ARG A1699 -8.356 -21.221 -17.862 1.00 30.22 C ATOM 237 O ARG A1699 -7.721 -20.212 -17.541 1.00 28.96 O ATOM 238 CB ARG A1699 -9.865 -21.501 -19.843 1.00 33.98 C ATOM 239 CG ARG A1699 -11.304 -21.508 -20.347 1.00 34.83 C ATOM 240 CD ARG A1699 -11.376 -21.756 -21.833 1.00 35.35 C ATOM 241 NE ARG A1699 -12.764 -21.908 -22.291 1.00 35.39 N ATOM 242 CZ ARG A1699 -13.567 -20.895 -22.603 1.00 36.39 C ATOM 243 NH1 ARG A1699 -13.144 -19.645 -22.507 1.00 35.85 N ATOM 244 NH2 ARG A1699 -14.804 -21.131 -23.017 1.00 38.60 N ATOM 245 HE ARG A1699 -13.144 -22.872 -22.377 1.00 0.00 H ATOM 246 HH12 ARG A1699 -13.780 -18.860 -22.754 1.00 0.00 H ATOM 247 HH11 ARG A1699 -12.175 -19.447 -22.185 1.00 0.00 H ATOM 248 HH22 ARG A1699 -15.431 -20.338 -23.261 1.00 0.00 H ATOM 249 HH21 ARG A1699 -15.147 -22.109 -23.098 1.00 0.00 H ATOM 250 H ARG A1699 -10.224 -19.060 -18.922 1.00 0.00 H ATOM 251 N GLY A1700 -7.857 -22.454 -17.797 1.00 30.21 N ATOM 252 CA GLY A1700 -6.488 -22.716 -17.360 1.00 26.43 C ATOM 253 C GLY A1700 -5.857 -23.935 -17.987 1.00 25.89 C ATOM 254 O GLY A1700 -6.486 -24.700 -18.751 1.00 25.39 O ATOM 255 H GLY A1700 -8.462 -23.256 -18.066 1.00 0.00 H ATOM 256 N CYS A1701 -4.574 -24.095 -17.711 1.00 23.68 N ATOM 257 CA CYS A1701 -3.862 -25.250 -18.193 1.00 22.65 C ATOM 258 C CYS A1701 -2.640 -25.460 -17.337 1.00 21.94 C ATOM 259 O CYS A1701 -1.857 -24.515 -17.139 1.00 21.47 O ATOM 260 CB CYS A1701 -3.456 -25.009 -19.636 1.00 23.27 C ATOM 261 SG CYS A1701 -2.707 -26.414 -20.461 1.00 25.00 S ATOM 262 H CYS A1701 -4.075 -23.382 -17.142 1.00 0.00 H ATOM 263 N HIS A1702 -2.455 -26.680 -16.830 1.00 21.01 N ATOM 264 CA HIS A1702 -1.193 -27.016 -16.179 1.00 22.32 C ATOM 265 C HIS A1702 -0.064 -26.843 -17.149 1.00 20.71 C ATOM 266 O HIS A1702 -0.137 -27.307 -18.289 1.00 19.45 O ATOM 267 CB HIS A1702 -1.138 -28.456 -15.650 1.00 22.42 C ATOM 268 CG HIS A1702 -2.126 -28.733 -14.568 1.00 23.56 C ATOM 269 ND1 HIS A1702 -3.204 -29.580 -14.746 1.00 25.29 N ATOM 270 CD2 HIS A1702 -2.218 -28.264 -13.310 1.00 24.41 C ATOM 271 CE1 HIS A1702 -3.911 -29.616 -13.628 1.00 26.61 C ATOM 272 NE2 HIS A1702 -3.344 -28.815 -12.753 1.00 25.90 N ATOM 273 H HIS A1702 -3.210 -27.392 -16.899 1.00 0.00 H ATOM 274 N ILE A1703 1.025 -26.226 -16.704 1.00 20.35 N ATOM 275 CA ILE A1703 2.204 -26.186 -17.585 1.00 21.37 C ATOM 276 C ILE A1703 2.688 -27.580 -18.048 1.00 20.74 C ATOM 277 O ILE A1703 3.194 -27.742 -19.181 1.00 19.09 O ATOM 278 CB ILE A1703 3.364 -25.361 -17.006 1.00 22.41 C ATOM 279 CG1 ILE A1703 3.990 -26.030 -15.776 1.00 22.55 C ATOM 280 CG2 ILE A1703 2.924 -23.916 -16.702 1.00 23.32 C ATOM 281 CD1 ILE A1703 5.323 -25.412 -15.411 1.00 23.36 C ATOM 282 H ILE A1703 1.044 -25.785 -15.762 1.00 0.00 H ATOM 283 N TYR A1704 2.511 -28.593 -17.197 1.00 21.71 N ATOM 284 CA TYR A1704 2.952 -29.936 -17.551 1.00 22.52 C ATOM 285 C TYR A1704 2.005 -30.692 -18.468 1.00 20.99 C ATOM 286 O TYR A1704 2.420 -31.728 -19.029 1.00 22.26 O ATOM 287 CB TYR A1704 3.228 -30.797 -16.323 1.00 23.30 C ATOM 288 CG TYR A1704 2.124 -30.846 -15.287 1.00 22.94 C ATOM 289 CD1 TYR A1704 0.965 -31.614 -15.486 1.00 22.91 C ATOM 290 CD2 TYR A1704 2.252 -30.171 -14.063 1.00 24.91 C ATOM 291 CE1 TYR A1704 -0.019 -31.690 -14.525 1.00 24.09 C ATOM 292 CE2 TYR A1704 1.255 -30.261 -13.092 1.00 25.11 C ATOM 293 CZ TYR A1704 0.135 -31.026 -13.332 1.00 26.88 C ATOM 294 OH TYR A1704 -0.863 -31.129 -12.381 1.00 29.32 O ATOM 295 HH TYR A1704 -1.584 -31.715 -12.723 1.00 0.00 H ATOM 296 H TYR A1704 2.056 -28.423 -16.277 1.00 0.00 H ATOM 297 N CYS A1705 0.790 -30.192 -18.645 1.00 20.55 N ATOM 298 CA CYS A1705 -0.162 -30.768 -19.627 1.00 21.67 C ATOM 299 C CYS A1705 -0.024 -30.121 -21.029 1.00 21.72 C ATOM 300 O CYS A1705 -0.485 -30.666 -22.059 1.00 24.85 O ATOM 301 CB CYS A1705 -1.611 -30.600 -19.109 1.00 22.69 C ATOM 302 SG CYS A1705 -1.994 -31.578 -17.612 1.00 24.51 S ATOM 303 H CYS A1705 0.495 -29.371 -18.078 1.00 0.00 H ATOM 304 N HIS A1706 0.583 -28.953 -21.053 1.00 20.61 N ATOM 305 CA HIS A1706 0.677 -28.162 -22.255 1.00 20.97 C ATOM 306 C HIS A1706 1.595 -28.856 -23.220 1.00 20.30 C ATOM 307 O HIS A1706 2.631 -29.431 -22.834 1.00 20.89 O ATOM 308 CB HIS A1706 1.218 -26.759 -21.931 1.00 20.79 C ATOM 309 CG HIS A1706 1.071 -25.778 -23.048 1.00 21.54 C ATOM 310 ND1 HIS A1706 1.942 -25.723 -24.119 1.00 20.04 N ATOM 311 CD2 HIS A1706 0.177 -24.781 -23.233 1.00 21.03 C ATOM 312 CE1 HIS A1706 1.551 -24.771 -24.944 1.00 20.69 C ATOM 313 NE2 HIS A1706 0.472 -24.198 -24.443 1.00 21.89 N ATOM 314 H HIS A1706 1.009 -28.589 -20.177 1.00 0.00 H ATOM 315 N ARG A1707 1.214 -28.809 -24.487 1.00 21.44 N ATOM 316 CA ARG A1707 2.080 -29.278 -25.604 1.00 23.09 C ATOM 317 C ARG A1707 2.014 -28.209 -26.696 1.00 23.39 C ATOM 318 O ARG A1707 0.913 -27.777 -27.065 1.00 22.39 O ATOM 319 CB ARG A1707 1.623 -30.640 -26.150 1.00 22.87 C ATOM 320 CG ARG A1707 1.697 -31.804 -25.167 1.00 23.91 C ATOM 321 CD ARG A1707 3.120 -32.148 -24.735 1.00 24.34 C ATOM 322 NE ARG A1707 3.123 -33.331 -23.854 1.00 25.52 N ATOM 323 CZ ARG A1707 2.911 -33.324 -22.543 1.00 25.41 C ATOM 324 NH1 ARG A1707 2.670 -32.203 -21.862 1.00 23.18 N ATOM 325 NH2 ARG A1707 2.943 -34.464 -21.903 1.00 27.85 N ATOM 326 HE ARG A1707 3.308 -34.253 -24.299 1.00 0.00 H ATOM 327 HH12 ARG A1707 2.509 -32.243 -20.835 1.00 0.00 H ATOM 328 HH11 ARG A1707 2.643 -31.289 -22.358 1.00 0.00 H ATOM 329 HH22 ARG A1707 2.780 -34.489 -20.876 1.00 0.00 H ATOM 330 HH21 ARG A1707 3.131 -35.346 -22.421 1.00 0.00 H ATOM 331 H ARG A1707 0.272 -28.429 -24.711 1.00 0.00 H ATOM 332 N PRO A1708 3.190 -27.717 -27.167 1.00 22.47 N ATOM 333 CA PRO A1708 4.572 -28.117 -26.846 1.00 22.63 C ATOM 334 C PRO A1708 4.980 -27.755 -25.420 1.00 22.04 C ATOM 335 O PRO A1708 4.334 -26.953 -24.748 1.00 21.06 O ATOM 336 CB PRO A1708 5.450 -27.281 -27.810 1.00 23.88 C ATOM 337 CG PRO A1708 4.521 -26.521 -28.662 1.00 23.85 C ATOM 338 CD PRO A1708 3.116 -26.650 -28.178 1.00 22.98 C ATOM 339 N LYS A1709 6.104 -28.312 -25.039 1.00 22.42 N ATOM 340 CA LYS A1709 6.641 -28.229 -23.703 1.00 24.23 C ATOM 341 C LYS A1709 6.697 -26.823 -23.196 1.00 23.41 C ATOM 342 O LYS A1709 7.267 -25.966 -23.855 1.00 20.43 O ATOM 343 CB LYS A1709 8.051 -28.790 -23.702 1.00 27.26 C ATOM 344 CG LYS A1709 8.705 -28.834 -22.323 1.00 30.09 C ATOM 345 CD LYS A1709 10.077 -29.483 -22.407 1.00 32.69 C ATOM 346 CE LYS A1709 11.160 -28.518 -22.846 1.00 37.41 C ATOM 347 NZ LYS A1709 12.511 -29.165 -22.808 1.00 44.27 N ATOM 348 HZ1 LYS A1709 12.717 -29.477 -21.838 1.00 0.00 H ATOM 349 HZ2 LYS A1709 12.519 -29.986 -23.446 1.00 0.00 H ATOM 350 HZ3 LYS A1709 13.231 -28.480 -23.114 1.00 0.00 H ATOM 351 H LYS A1709 6.644 -28.849 -25.747 1.00 0.00 H ATOM 352 N MET A1710 6.131 -26.619 -22.003 1.00 22.95 N ATOM 353 CA MET A1710 6.235 -25.370 -21.293 1.00 24.52 C ATOM 354 C MET A1710 6.901 -25.726 -19.948 1.00 24.78 C ATOM 355 O MET A1710 6.296 -26.385 -19.109 1.00 23.71 O ATOM 356 CB MET A1710 4.828 -24.796 -21.081 1.00 24.39 C ATOM 357 CG MET A1710 4.820 -23.450 -20.374 1.00 26.02 C ATOM 358 SD MET A1710 3.150 -22.820 -20.215 1.00 30.47 S ATOM 359 CE MET A1710 2.726 -22.441 -21.921 1.00 29.38 C ATOM 360 H MET A1710 5.592 -27.395 -21.568 1.00 0.00 H ATOM 361 N GLU A1711 8.120 -25.267 -19.753 1.00 24.47 N ATOM 362 CA GLU A1711 8.896 -25.607 -18.576 1.00 30.39 C ATOM 363 C GLU A1711 8.607 -24.750 -17.372 1.00 29.49 C ATOM 364 O GLU A1711 8.997 -25.107 -16.292 1.00 27.80 O ATOM 365 CB GLU A1711 10.390 -25.439 -18.858 1.00 36.64 C ATOM 366 CG GLU A1711 11.029 -26.642 -19.514 1.00 43.35 C ATOM 367 CD GLU A1711 12.469 -26.375 -19.909 1.00 46.97 C ATOM 368 OE1 GLU A1711 12.758 -25.236 -20.352 1.00 50.31 O ATOM 369 OE2 GLU A1711 13.310 -27.294 -19.757 1.00 57.22 O ATOM 370 H GLU A1711 8.540 -24.639 -20.468 1.00 0.00 H ATOM 371 N ALA A1712 8.048 -23.568 -17.581 1.00 26.97 N ATOM 372 CA ALA A1712 7.859 -22.634 -16.492 1.00 29.36 C ATOM 373 C ALA A1712 6.663 -21.769 -16.838 1.00 28.41 C ATOM 374 O ALA A1712 6.248 -21.695 -17.999 1.00 26.59 O ATOM 375 CB ALA A1712 9.125 -21.803 -16.264 1.00 29.63 C ATOM 376 H ALA A1712 7.741 -23.308 -18.540 1.00 0.00 H ATOM 377 N VAL A1713 6.075 -21.170 -15.823 1.00 27.13 N ATOM 378 CA VAL A1713 5.018 -20.184 -16.028 1.00 29.96 C ATOM 379 C VAL A1713 5.606 -18.991 -16.766 1.00 29.73 C ATOM 380 O VAL A1713 6.632 -18.470 -16.351 1.00 30.34 O ATOM 381 CB VAL A1713 4.432 -19.699 -14.682 1.00 32.17 C ATOM 382 CG1 VAL A1713 3.416 -18.584 -14.902 1.00 32.39 C ATOM 383 CG2 VAL A1713 3.790 -20.882 -13.947 1.00 33.63 C ATOM 384 H VAL A1713 6.370 -21.405 -14.854 1.00 0.00 H ATOM 385 N PRO A1714 4.974 -18.554 -17.864 1.00 28.56 N ATOM 386 CA PRO A1714 5.558 -17.428 -18.576 1.00 30.30 C ATOM 387 C PRO A1714 5.416 -16.080 -17.835 1.00 32.52 C ATOM 388 O PRO A1714 4.468 -15.912 -17.091 1.00 29.37 O ATOM 389 CB PRO A1714 4.794 -17.389 -19.892 1.00 30.22 C ATOM 390 CG PRO A1714 3.728 -18.420 -19.849 1.00 28.22 C ATOM 391 CD PRO A1714 3.879 -19.206 -18.591 1.00 29.44 C ATOM 392 N GLU A1715 6.335 -15.143 -18.095 1.00 32.12 N ATOM 393 CA GLU A1715 6.280 -13.818 -17.497 1.00 35.59 C ATOM 394 C GLU A1715 5.223 -12.957 -18.187 1.00 35.19 C ATOM 395 O GLU A1715 4.575 -12.150 -17.548 1.00 36.79 O ATOM 396 CB GLU A1715 7.634 -13.118 -17.613 1.00 39.37 C ATOM 397 CG GLU A1715 8.790 -13.850 -16.937 1.00 43.58 C ATOM 398 CD GLU A1715 8.747 -13.755 -15.420 1.00 45.22 C ATOM 399 OE1 GLU A1715 8.225 -12.740 -14.898 1.00 50.35 O ATOM 400 OE2 GLU A1715 9.234 -14.703 -14.763 1.00 49.66 O ATOM 401 H GLU A1715 7.114 -15.369 -18.746 1.00 0.00 H ATOM 402 N GLY A1716 5.059 -13.104 -19.496 1.00 33.31 N ATOM 403 CA GLY A1716 4.099 -12.263 -20.208 1.00 37.67 C ATOM 404 C GLY A1716 2.660 -12.755 -20.105 1.00 38.09 C ATOM 405 O GLY A1716 2.350 -13.660 -19.319 1.00 34.93 O ATOM 406 H GLY A1716 5.612 -13.816 -20.014 1.00 0.00 H ATOM 407 N ASP A1717 1.773 -12.153 -20.890 1.00 36.45 N ATOM 408 CA ASP A1717 0.400 -12.638 -20.982 1.00 36.62 C ATOM 409 C ASP A1717 0.335 -13.982 -21.704 1.00 33.73 C ATOM 410 O ASP A1717 1.141 -14.277 -22.591 1.00 34.64 O ATOM 411 CB ASP A1717 -0.496 -11.632 -21.714 1.00 39.68 C ATOM 412 CG ASP A1717 -0.604 -10.320 -20.986 1.00 40.48 C ATOM 413 OD1 ASP A1717 -0.501 -10.343 -19.756 1.00 42.37 O ATOM 414 OD2 ASP A1717 -0.776 -9.282 -21.645 1.00 43.05 O ATOM 415 H ASP A1717 2.062 -11.324 -21.447 1.00 0.00 H ATOM 416 N TRP A1718 -0.635 -14.784 -21.298 1.00 33.54 N ATOM 417 CA TRP A1718 -0.910 -16.061 -21.916 1.00 31.22 C ATOM 418 C TRP A1718 -2.393 -16.175 -22.232 1.00 29.02 C ATOM 419 O TRP A1718 -3.224 -15.951 -21.387 1.00 28.58 O ATOM 420 CB TRP A1718 -0.507 -17.219 -20.994 1.00 31.74 C ATOM 421 CG TRP A1718 -0.748 -18.530 -21.663 1.00 31.16 C ATOM 422 CD1 TRP A1718 -0.026 -19.058 -22.693 1.00 30.89 C ATOM 423 CD2 TRP A1718 -1.808 -19.458 -21.403 1.00 30.09 C ATOM 424 NE1 TRP A1718 -0.548 -20.257 -23.073 1.00 29.84 N ATOM 425 CE2 TRP A1718 -1.643 -20.533 -22.297 1.00 29.35 C ATOM 426 CE3 TRP A1718 -2.878 -19.478 -20.514 1.00 29.87 C ATOM 427 CZ2 TRP A1718 -2.516 -21.625 -22.334 1.00 29.88 C ATOM 428 CZ3 TRP A1718 -3.738 -20.565 -20.529 1.00 30.51 C ATOM 429 CH2 TRP A1718 -3.555 -21.631 -21.437 1.00 30.16 C ATOM 430 HE1 TRP A1718 -0.176 -20.865 -23.830 1.00 0.00 H ATOM 431 H TRP A1718 -1.227 -14.482 -20.498 1.00 0.00 H ATOM 432 N PHE A1719 -2.686 -16.565 -23.456 1.00 27.53 N ATOM 433 CA PHE A1719 -4.035 -16.770 -23.945 1.00 28.07 C ATOM 434 C PHE A1719 -4.261 -18.199 -24.346 1.00 27.30 C ATOM 435 O PHE A1719 -3.478 -18.772 -25.108 1.00 27.72 O ATOM 436 CB PHE A1719 -4.267 -15.859 -25.155 1.00 31.05 C ATOM 437 CG PHE A1719 -4.222 -14.413 -24.792 1.00 32.45 C ATOM 438 CD1 PHE A1719 -5.295 -13.836 -24.133 1.00 34.46 C ATOM 439 CD2 PHE A1719 -3.086 -13.651 -25.038 1.00 35.49 C ATOM 440 CE1 PHE A1719 -5.269 -12.493 -23.762 1.00 37.05 C ATOM 441 CE2 PHE A1719 -3.053 -12.300 -24.654 1.00 37.30 C ATOM 442 CZ PHE A1719 -4.134 -11.733 -24.023 1.00 35.36 C ATOM 443 H PHE A1719 -1.899 -16.737 -24.114 1.00 0.00 H ATOM 444 N CYS A1720 -5.351 -18.749 -23.842 1.00 26.26 N ATOM 445 CA CYS A1720 -5.798 -20.091 -24.179 1.00 26.92 C ATOM 446 C CYS A1720 -6.266 -20.213 -25.643 1.00 28.24 C ATOM 447 O CYS A1720 -6.389 -19.222 -26.358 1.00 25.35 O ATOM 448 CB CYS A1720 -6.917 -20.493 -23.211 1.00 28.31 C ATOM 449 SG CYS A1720 -8.587 -19.928 -23.627 1.00 27.98 S ATOM 450 H CYS A1720 -5.918 -18.194 -23.170 1.00 0.00 H ATOM 451 N THR A1721 -6.532 -21.443 -26.075 1.00 29.36 N ATOM 452 CA THR A1721 -6.957 -21.732 -27.431 1.00 31.78 C ATOM 453 C THR A1721 -8.331 -21.120 -27.790 1.00 31.99 C ATOM 454 O THR A1721 -8.583 -20.694 -28.929 1.00 32.46 O ATOM 455 CB THR A1721 -6.916 -23.257 -27.657 1.00 34.59 C ATOM 456 OG1 THR A1721 -7.621 -23.911 -26.620 1.00 35.39 O ATOM 457 CG2 THR A1721 -5.490 -23.742 -27.580 1.00 35.58 C ATOM 458 HG1 THR A1721 -7.592 -24.889 -26.769 1.00 0.00 H ATOM 459 H THR A1721 -6.430 -22.235 -25.408 1.00 0.00 H ATOM 460 N VAL A1722 -9.208 -20.992 -26.810 1.00 30.96 N ATOM 461 CA VAL A1722 -10.478 -20.336 -27.043 1.00 30.54 C ATOM 462 C VAL A1722 -10.288 -18.838 -27.298 1.00 29.72 C ATOM 463 O VAL A1722 -10.911 -18.231 -28.239 1.00 28.19 O ATOM 464 CB VAL A1722 -11.446 -20.600 -25.875 1.00 32.79 C ATOM 465 CG1 VAL A1722 -12.788 -19.950 -26.161 1.00 34.32 C ATOM 466 CG2 VAL A1722 -11.595 -22.089 -25.641 1.00 34.09 C ATOM 467 H VAL A1722 -8.985 -21.365 -25.865 1.00 0.00 H ATOM 468 N CYS A1723 -9.413 -18.215 -26.506 1.00 28.08 N ATOM 469 CA CYS A1723 -9.166 -16.794 -26.702 1.00 28.01 C ATOM 470 C CYS A1723 -8.447 -16.521 -28.012 1.00 27.60 C ATOM 471 O CYS A1723 -8.817 -15.585 -28.743 1.00 26.54 O ATOM 472 CB CYS A1723 -8.441 -16.167 -25.521 1.00 28.37 C ATOM 473 SG CYS A1723 -9.540 -16.101 -24.112 1.00 30.43 S ATOM 474 H CYS A1723 -8.914 -18.738 -25.758 1.00 0.00 H ATOM 475 N LEU A1724 -7.464 -17.349 -28.349 1.00 25.68 N ATOM 476 CA LEU A1724 -6.800 -17.217 -29.651 1.00 28.19 C ATOM 477 C LEU A1724 -7.753 -17.225 -30.822 1.00 27.17 C ATOM 478 O LEU A1724 -7.554 -16.466 -31.774 1.00 25.65 O ATOM 479 CB LEU A1724 -5.786 -18.315 -29.910 1.00 28.10 C ATOM 480 CG LEU A1724 -4.526 -18.207 -29.074 1.00 31.21 C ATOM 481 CD1 LEU A1724 -3.647 -19.403 -29.425 1.00 33.75 C ATOM 482 CD2 LEU A1724 -3.753 -16.928 -29.278 1.00 32.03 C ATOM 483 H LEU A1724 -7.164 -18.093 -27.688 1.00 0.00 H ATOM 484 N ALA A1725 -8.746 -18.106 -30.773 1.00 27.52 N ATOM 485 CA ALA A1725 -9.699 -18.208 -31.865 1.00 30.00 C ATOM 486 C ALA A1725 -10.497 -16.894 -32.021 1.00 29.62 C ATOM 487 O ALA A1725 -11.082 -16.690 -33.070 1.00 32.48 O ATOM 488 CB ALA A1725 -10.637 -19.412 -31.694 1.00 29.60 C ATOM 489 H ALA A1725 -8.842 -18.728 -29.945 1.00 0.00 H ATOM 490 N GLN A1726 -10.502 -16.008 -31.015 1.00 28.90 N ATOM 491 CA GLN A1726 -11.204 -14.722 -31.125 1.00 31.28 C ATOM 492 C GLN A1726 -10.380 -13.601 -31.758 1.00 30.80 C ATOM 493 O GLN A1726 -10.920 -12.537 -32.106 1.00 28.84 O ATOM 494 CB GLN A1726 -11.667 -14.248 -29.767 1.00 35.14 C ATOM 495 CG GLN A1726 -12.702 -15.151 -29.146 1.00 38.82 C ATOM 496 CD GLN A1726 -14.047 -15.015 -29.835 1.00 48.16 C ATOM 497 OE1 GLN A1726 -14.495 -15.937 -30.518 1.00 51.12 O ATOM 498 NE2 GLN A1726 -14.677 -13.835 -29.705 1.00 49.55 N ATOM 499 HE22 GLN A1726 -14.260 -13.085 -29.117 1.00 0.00 H ATOM 500 HE21 GLN A1726 -15.581 -13.672 -30.192 1.00 0.00 H ATOM 501 H GLN A1726 -9.997 -16.236 -30.135 1.00 0.00 H ATOM 502 N GLN A1727 -9.080 -13.828 -31.895 1.00 30.95 N ATOM 503 CA GLN A1727 -8.157 -12.816 -32.405 1.00 33.20 C ATOM 504 C GLN A1727 -8.378 -12.572 -33.896 1.00 33.70 C ATOM 505 O GLN A1727 -8.962 -13.401 -34.586 1.00 30.20 O ATOM 506 CB GLN A1727 -6.726 -13.300 -32.231 1.00 34.81 C ATOM 507 CG GLN A1727 -6.253 -13.366 -30.801 1.00 34.37 C ATOM 508 CD GLN A1727 -4.760 -13.669 -30.733 1.00 35.65 C ATOM 509 OE1 GLN A1727 -4.131 -14.084 -31.738 1.00 35.82 O ATOM 510 NE2 GLN A1727 -4.182 -13.459 -29.562 1.00 32.43 N ATOM 511 HE22 GLN A1727 -4.745 -13.115 -28.758 1.00 0.00 H ATOM 512 HE21 GLN A1727 -3.164 -13.638 -29.445 1.00 0.00 H ATOM 513 H GLN A1727 -8.704 -14.761 -31.630 1.00 0.00 H ATOM 514 N VAL A1728 -7.943 -11.411 -34.373 1.00 35.29 N ATOM 515 CA VAL A1728 -7.899 -11.150 -35.823 1.00 39.01 C ATOM 516 C VAL A1728 -6.506 -10.674 -36.228 1.00 40.80 C ATOM 517 O VAL A1728 -5.629 -10.427 -35.383 1.00 44.21 O ATOM 518 CB VAL A1728 -8.950 -10.124 -36.285 1.00 39.64 C ATOM 519 CG1 VAL A1728 -10.310 -10.500 -35.745 1.00 40.27 C ATOM 520 CG2 VAL A1728 -8.557 -8.727 -35.847 1.00 41.56 C ATOM 521 OXT VAL A1728 -6.245 -10.518 -37.415 1.00 42.49 O ATOM 522 H VAL A1728 -7.628 -10.673 -33.711 1.00 0.00 H TER 523 VAL A1728 HETATM 524 ZN ZN A 1 -3.702 -30.598 -16.507 1.00 26.11 ZN HETATM 525 ZN ZN A 2 -8.907 -17.862 -22.619 1.00 28.44 ZN HETATM 526 O HOH 3 4.549 -28.924 -21.093 1.00 20.23 O HETATM 527 O HOH 4 -11.573 -14.338 -34.840 1.00 36.28 O HETATM 528 O HOH 5 -2.467 -21.433 -26.173 1.00 35.60 O HETATM 529 O HOH 6 0.238 -21.810 -25.482 1.00 36.25 O HETATM 530 O HOH 7 5.620 -14.615 -21.781 1.00 30.67 O HETATM 531 O HOH 8 3.931 -13.424 -23.247 1.00 40.20 O HETATM 532 O HOH 9 -0.796 -33.265 -22.490 1.00 24.48 O HETATM 533 O HOH 10 -3.040 -29.592 -5.254 1.00 46.75 O HETATM 534 O HOH 11 6.024 -24.065 -11.378 1.00 51.01 O HETATM 535 O HOH 12 -8.556 -13.004 -27.499 1.00 37.78 O HETATM 536 O HOH 13 -8.219 -16.346 -34.374 1.00 38.10 O HETATM 537 O HOH 14 7.316 -20.166 -20.064 1.00 27.81 O HETATM 538 O HOH 15 -2.939 -32.410 -12.658 1.00 42.40 O HETATM 539 O HOH 16 -10.156 -24.485 -18.052 1.00 35.97 O HETATM 540 O HOH 17 -8.196 -17.914 -15.901 1.00 38.60 O HETATM 541 O HOH 18 6.286 -31.319 -21.628 1.00 35.23 O HETATM 542 O HOH 19 7.018 -21.994 -13.301 1.00 37.05 O HETATM 543 O HOH 20 -1.576 -13.958 -29.065 1.00 43.76 O HETATM 544 O HOH 21 -9.432 -31.458 -9.264 1.00 47.11 O HETATM 545 O HOH 22 -0.398 -34.938 -20.349 1.00 36.47 O HETATM 546 O HOH 23 -2.306 -15.415 -16.562 1.00 43.11 O HETATM 547 O HOH 24 -4.120 -16.071 -9.204 1.00 36.02 O HETATM 548 N ALA A 25 2.252 -13.843 -16.800 1.00 0.24 N HETATM 549 CA ALA A 25 1.059 -14.718 -16.579 1.00 0.06 C HETATM 550 C ALA A 25 1.035 -15.176 -15.141 1.00 0.23 C HETATM 551 O ALA A 25 2.056 -15.184 -14.469 1.00 -0.39 O HETATM 552 N ALA A 25 -0.138 -15.536 -14.652 1.00 -0.26 N HETATM 553 CA ALA A 25 -0.237 -16.011 -13.279 1.00 0.13 C HETATM 554 C ALA A 25 -0.855 -17.393 -13.194 1.00 0.20 C HETATM 555 O ALA A 25 -1.341 -17.944 -14.184 1.00 -0.39 O HETATM 556 N ALA A 25 -0.765 -17.958 -11.991 1.00 -0.26 N HETATM 557 CA ALA A 25 -1.238 -19.289 -11.680 1.00 0.16 C HETATM 558 C ALA A 25 -2.445 -19.192 -10.739 1.00 0.21 C HETATM 559 O ALA A 25 -2.737 -18.128 -10.159 1.00 -0.39 O HETATM 560 N ALA A 25 -3.140 -20.313 -10.605 1.00 -0.26 N HETATM 561 CA ALA A 25 -4.264 -20.438 -9.692 1.00 0.13 C HETATM 562 C ALA A 25 -3.814 -20.218 -8.239 1.00 0.20 C HETATM 563 O ALA A 25 -4.590 -19.753 -7.444 1.00 -0.39 O HETATM 564 N ALA A 25 -2.561 -20.525 -7.905 1.00 -0.27 N HETATM 565 CA ALA A 25 -2.056 -20.222 -6.567 1.00 0.10 C HETATM 566 C ALA A 25 -2.042 -18.709 -6.248 1.00 0.06 C HETATM 567 O ALA A 25 -1.436 -17.897 -6.977 1.00 -0.57 O HETATM 568 OXT ALA A 25 -2.636 -18.250 -5.251 1.00 -0.57 O HETATM 569 CB ALA A 25 -0.665 -20.795 -6.408 1.00 -0.00 C HETATM 570 CG ALA A 25 -0.157 -20.771 -4.977 1.00 0.04 C HETATM 571 CD ALA A 25 1.351 -20.892 -4.924 1.00 0.17 C HETATM 572 OE1 ALA A 25 2.069 -20.255 -5.702 1.00 -0.40 O HETATM 573 NE2 ALA A 25 1.844 -21.712 -4.015 1.00 -0.30 N HETATM 574 H47 ALA A 25 2.833 -21.832 -3.934 1.00 0.18 H HETATM 575 H48 ALA A 25 1.228 -22.213 -3.407 1.00 0.18 H HETATM 576 H45 ALA A 25 -0.603 -21.611 -4.425 1.00 0.05 H HETATM 577 H46 ALA A 25 -0.457 -19.823 -4.507 1.00 0.05 H HETATM 578 H43 ALA A 25 0.026 -20.209 -7.032 1.00 0.03 H HETATM 579 H44 ALA A 25 -0.677 -21.839 -6.755 1.00 0.03 H HETATM 580 H42 ALA A 25 -2.719 -20.712 -5.839 1.00 0.07 H HETATM 581 H41 ALA A 25 -1.962 -20.965 -8.574 1.00 0.19 H HETATM 582 CB ALA A 25 -4.880 -21.820 -9.834 1.00 -0.01 C HETATM 583 CG ALA A 25 -6.031 -22.123 -8.891 1.00 -0.04 C HETATM 584 CD ALA A 25 -6.517 -23.529 -9.171 1.00 -0.01 C HETATM 585 CE ALA A 25 -7.791 -23.854 -8.418 1.00 -0.04 C HETATM 586 NZ ALA A 25 -8.350 -25.106 -8.988 1.00 0.22 N HETATM 587 H38 ALA A 25 -9.201 -25.345 -8.503 1.00 0.20 H HETATM 588 H39 ALA A 25 -7.681 -25.852 -8.881 1.00 0.20 H HETATM 589 H40 ALA A 25 -8.548 -24.970 -9.967 1.00 0.20 H HETATM 590 H36 ALA A 25 -8.515 -23.034 -8.536 1.00 0.08 H HETATM 591 H37 ALA A 25 -7.568 -23.996 -7.350 1.00 0.08 H HETATM 592 H34 ALA A 25 -5.735 -24.241 -8.868 1.00 0.03 H HETATM 593 H35 ALA A 25 -6.707 -23.630 -10.250 1.00 0.03 H HETATM 594 H32 ALA A 25 -6.848 -21.407 -9.059 1.00 0.03 H HETATM 595 H33 ALA A 25 -5.687 -22.049 -7.849 1.00 0.03 H HETATM 596 H30 ALA A 25 -4.090 -22.564 -9.654 1.00 0.03 H HETATM 597 H31 ALA A 25 -5.251 -21.922 -10.865 1.00 0.03 H HETATM 598 H29 ALA A 25 -5.018 -19.680 -9.949 1.00 0.08 H HETATM 599 H28 ALA A 25 -2.880 -21.106 -11.155 1.00 0.19 H HETATM 600 CB ALA A 25 -0.118 -20.146 -11.035 1.00 0.09 C HETATM 601 OG1 ALA A 25 0.181 -19.657 -9.701 1.00 -0.39 O HETATM 602 H24 ALA A 25 0.868 -20.189 -9.316 1.00 0.21 H HETATM 603 CG2 ALA A 25 1.133 -20.084 -11.884 1.00 -0.03 C HETATM 604 H25 ALA A 25 1.922 -20.694 -11.420 1.00 0.03 H HETATM 605 H26 ALA A 25 1.473 -19.041 -11.960 1.00 0.03 H HETATM 606 H27 ALA A 25 0.913 -20.472 -12.889 1.00 0.03 H HETATM 607 H23 ALA A 25 -0.458 -21.190 -10.969 1.00 0.06 H HETATM 608 H22 ALA A 25 -1.555 -19.777 -12.614 1.00 0.08 H HETATM 609 H21 ALA A 25 -0.343 -17.428 -11.255 1.00 0.19 H HETATM 610 CB ALA A 25 -0.973 -14.995 -12.386 1.00 -0.01 C HETATM 611 CG ALA A 25 -2.412 -14.714 -12.744 1.00 -0.02 C HETATM 612 CD ALA A 25 -2.593 -13.532 -13.697 1.00 0.06 C HETATM 613 NE ALA A 25 -4.032 -13.257 -13.870 1.00 -0.27 N HETATM 614 CZ ALA A 25 -4.854 -13.885 -14.725 1.00 0.29 C HETATM 615 NH1 ALA A 25 -6.138 -13.569 -14.759 1.00 -0.28 N HETATM 616 H17 ALA A 25 -6.770 -14.050 -15.415 1.00 0.26 H HETATM 617 H18 ALA A 25 -6.506 -12.841 -14.130 1.00 0.26 H HETATM 618 NH2 ALA A 25 -4.417 -14.825 -15.556 1.00 -0.28 N HETATM 619 H19 ALA A 25 -3.422 -15.093 -15.553 1.00 0.26 H HETATM 620 H20 ALA A 25 -5.073 -15.286 -16.203 1.00 0.26 H HETATM 621 H16 ALA A 25 -4.442 -12.517 -13.282 1.00 0.26 H HETATM 622 H14 ALA A 25 -2.146 -13.775 -14.672 1.00 0.07 H HETATM 623 H15 ALA A 25 -2.098 -12.644 -13.278 1.00 0.07 H HETATM 624 H12 ALA A 25 -2.964 -14.499 -11.817 1.00 0.03 H HETATM 625 H13 ALA A 25 -2.832 -15.611 -13.222 1.00 0.03 H HETATM 626 H10 ALA A 25 -0.423 -14.044 -12.436 1.00 0.03 H HETATM 627 H11 ALA A 25 -0.952 -15.377 -11.355 1.00 0.03 H HETATM 628 H9 ALA A 25 0.789 -16.096 -12.893 1.00 0.08 H HETATM 629 H8 ALA A 25 -0.957 -15.482 -15.224 1.00 0.19 H HETATM 630 CB ALA A 25 1.068 -15.920 -17.518 1.00 -0.00 C HETATM 631 H5 ALA A 25 0.179 -16.540 -17.329 1.00 0.03 H HETATM 632 H6 ALA A 25 1.975 -16.516 -17.342 1.00 0.03 H HETATM 633 H7 ALA A 25 1.056 -15.571 -18.561 1.00 0.03 H HETATM 634 H4 ALA A 25 0.151 -14.129 -16.778 1.00 0.11 H HETATM 635 H1 ALA A 25 2.270 -13.536 -17.760 1.00 0.20 H HETATM 636 H2 ALA A 25 3.092 -14.362 -16.598 1.00 0.20 H HETATM 637 H3 ALA A 25 2.198 -13.041 -16.192 1.00 0.20 H CONECT 1 2 8 9 10 CONECT 8 1 CONECT 9 1 CONECT 10 1 CONECT 58 57 524 CONECT 82 81 524 CONECT 202 201 525 CONECT 223 222 525 CONECT 269 268 271 524 CONECT 302 301 524 CONECT 449 448 525 CONECT 473 472 525 CONECT 524 58 82 269 302 CONECT 525 202 223 449 473 CONECT 548 549 635 636 637 CONECT 549 548 550 630 634 CONECT 550 549 551 552 CONECT 551 550 CONECT 552 550 553 629 CONECT 553 552 554 610 628 CONECT 554 553 555 556 CONECT 555 554 CONECT 556 554 557 609 CONECT 557 556 558 600 608 CONECT 558 557 559 560 CONECT 559 558 CONECT 560 558 561 599 CONECT 561 560 562 582 598 CONECT 562 561 563 564 CONECT 563 562 CONECT 564 562 565 581 CONECT 565 564 566 569 580 CONECT 566 565 567 568 CONECT 567 566 CONECT 568 566 CONECT 569 565 570 578 579 CONECT 570 569 571 576 577 CONECT 571 570 572 573 CONECT 572 571 CONECT 573 571 574 575 CONECT 574 573 CONECT 575 573 CONECT 576 570 CONECT 577 570 CONECT 578 569 CONECT 579 569 CONECT 580 565 CONECT 581 564 CONECT 582 561 583 596 597 CONECT 583 582 584 594 595 CONECT 584 583 585 592 593 CONECT 585 584 586 590 591 CONECT 586 585 587 588 589 CONECT 587 586 CONECT 588 586 CONECT 589 586 CONECT 590 585 CONECT 591 585 CONECT 592 584 CONECT 593 584 CONECT 594 583 CONECT 595 583 CONECT 596 582 CONECT 597 582 CONECT 598 561 CONECT 599 560 CONECT 600 557 601 603 607 CONECT 601 600 602 CONECT 602 601 CONECT 603 600 604 605 606 CONECT 604 603 CONECT 605 603 CONECT 606 603 CONECT 607 600 CONECT 608 557 CONECT 609 556 CONECT 610 553 611 626 627 CONECT 611 610 612 624 625 CONECT 612 611 613 622 623 CONECT 613 612 614 621 CONECT 614 613 615 618 CONECT 615 614 616 617 CONECT 616 615 CONECT 617 615 CONECT 618 614 619 620 CONECT 619 618 CONECT 620 618 CONECT 621 613 CONECT 622 612 CONECT 623 612 CONECT 624 611 CONECT 625 611 CONECT 626 610 CONECT 627 610 CONECT 628 553 CONECT 629 552 CONECT 630 549 631 632 633 CONECT 631 630 CONECT 632 630 CONECT 633 630 CONECT 634 549 CONECT 635 548 CONECT 636 548 CONECT 637 548 MASTER 0 0 0 0 0 0 0 0 636 1 104 5 END
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4ryd
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4whh
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4whl
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5-mer
4wvs
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4wvu
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4x13
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4x9w
RCSB PDB
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5-mer
4yec
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PDBbind
5-mer
4yv8
RCSB PDB
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5-mer
4z5w
RCSB PDB
PDBbind
5-mer
4z7q
RCSB PDB
PDBbind
5-mer
4zro
RCSB PDB
PDBbind
5-mer
5axi
RCSB PDB
PDBbind
5-mer
5bmm
RCSB PDB
PDBbind
5-mer
5btr
RCSB PDB
PDBbind
5-mer
5e3a
RCSB PDB
PDBbind
5-mer
5e8f
RCSB PDB
PDBbind
5-mer
5eld
RCSB PDB
PDBbind
5-mer
5ele
RCSB PDB
PDBbind
5-mer
5elf
RCSB PDB
PDBbind
5-mer
5f5b
RCSB PDB
PDBbind
5-mer
5h7h
RCSB PDB
PDBbind
5-mer
5icv
RCSB PDB
PDBbind
5-mer
5jr6
RCSB PDB
PDBbind
5-mer
5lpr
RCSB PDB
PDBbind
5-mer
5n99
RCSB PDB
PDBbind
5-mer
5nwi
RCSB PDB
PDBbind
5-mer
5nwk
RCSB PDB
PDBbind
5-mer
5ttw
RCSB PDB
PDBbind
5-mer
5x54
RCSB PDB
PDBbind
5-mer
5yc1
RCSB PDB
PDBbind
5-mer
5zob
RCSB PDB
PDBbind
5-mer
6ax4
RCSB PDB
PDBbind
5-mer
6b5q
RCSB PDB
PDBbind
5-mer
6eqv
RCSB PDB
PDBbind
5-mer
6eqw
RCSB PDB
PDBbind
5-mer
6lpr
RCSB PDB
PDBbind
5-mer
6mub
RCSB PDB
PDBbind
5-mer
7lpr
RCSB PDB
PDBbind
5-mer
8lpr
RCSB PDB
PDBbind
5-mer
9lpr
RCSB PDB
PDBbind
5-mer
6hzb
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PDBbind
5-mer
6hza
RCSB PDB
PDBbind
5-mer
6hv2
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6dn6
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Entry Information
PDB ID
4q6f
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
human BAZ2A PHD zinc finger, TIP5 PHD
Ligand Name
5-mer
EC.Number
E.C.-.-.-.-
Resolution
1.91(Å)
Affinity (Kd/Ki/IC50)
Kd=2.50uM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2015) Structure Vol. 23: pp. 80-92
Ligand Properties
Formula
C
2
4
H
4
9
N
1
0
O
8
Molecular Weight
605.708
Exact Mass
605.373
No. of atoms
91
No. of bonds
90
Polar Surface Area
338.31
LOGP Value
-4.24 (
Computed with XLOGP3
)
-4.50 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 8
No. of Hydrogen Bond Acceptors: 8
No. of Rotatable Bonds: 25
No. of Nitrogen and Oxygen Atoms: 18
No. of Rings: 0
Canonical SMILES
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC[NH+]=C(N)N
InChI String
InChI=1S/C24H46N10O8/c1-12(26)19(37)31-15(7-5-11-30-24(28)29)21(39)34-18(13(2)35)22(40)32-14(6-3-4-10-25)20(38)33-16(23(41)42)8-9-17(27)36/h12-16,18,35H,3-11,25-26H2,1-2H3,(H2,27,36)(H,31,37)(H,32,40)(H,33,38)(H,34,39)(H,41,42)(H4,28,29,30)/p+3/t12-,13+,14-,15-,16-,18-/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):
Q9UIF9
Entrez Gene ID
NCBI Entrez Gene ID:
11176
ASD
Information of known allosteric effects of PDB entries
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