Browse entries in the PDBbind-CN Database
HEADER 6FHQ_COMPLEX COMPND 6FHQ_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 58 HIS MET SER ILE MET LYS VAL TYR CYS GLN ILE CYS ARG SEQRES 2 A 58 LYS GLY ASP ASN GLU GLU LEU LEU LEU LEU CYS ASP GLY SEQRES 3 A 58 CYS ASP LYS GLY CYS HIS THR TYR CYS HIS ARG PRO LYS SEQRES 4 A 58 ILE THR THR ILE PRO ASP GLY ASP TRP PHE CYS PRO ALA SEQRES 5 A 58 CYS ILE ALA LYS ALA SER HET ZN A 1 1 HET ZN A 2 1 HET DE A 5 18 ATOM 1 N HIS A1926 8.303 9.234 33.835 1.00 45.25 N ATOM 2 CA HIS A1926 9.603 9.720 33.340 1.00 39.72 C ATOM 3 C HIS A1926 9.706 9.404 31.851 1.00 38.16 C ATOM 4 O HIS A1926 9.086 8.458 31.371 1.00 34.33 O ATOM 5 CB HIS A1926 10.724 9.050 34.104 1.00 44.90 C ATOM 6 HN3 HIS A1926 8.238 8.207 33.685 1.00 0.00 H ATOM 7 HN2 HIS A1926 7.537 9.710 33.318 1.00 0.00 H ATOM 8 HN1 HIS A1926 8.220 9.443 34.850 1.00 0.00 H ATOM 9 N MET A1927 10.459 10.230 31.135 1.00 50.43 N ATOM 10 CA MET A1927 10.468 10.226 29.666 1.00 52.65 C ATOM 11 C MET A1927 11.870 10.087 29.230 1.00 47.71 C ATOM 12 O MET A1927 12.792 10.442 29.975 1.00 47.40 O ATOM 13 CB MET A1927 9.992 11.556 29.109 1.00 57.63 C ATOM 14 CG MET A1927 11.121 12.593 28.993 1.00 59.70 C ATOM 15 SD MET A1927 10.646 14.324 28.798 1.00 64.79 S ATOM 16 CE MET A1927 9.634 14.618 30.269 1.00 65.97 C ATOM 17 H MET A1927 11.068 10.909 31.635 1.00 0.00 H ATOM 18 N SER A1928 12.050 9.677 27.999 1.00 40.61 N ATOM 19 CA SER A1928 13.377 9.687 27.405 1.00 38.82 C ATOM 20 C SER A1928 13.211 10.277 26.000 1.00 35.63 C ATOM 21 O SER A1928 12.394 9.792 25.259 1.00 34.55 O ATOM 22 CB SER A1928 13.878 8.247 27.310 1.00 38.94 C ATOM 23 OG SER A1928 15.210 8.187 26.830 1.00 43.75 O ATOM 24 HG SER A1928 15.500 7.242 26.782 1.00 0.00 H ATOM 25 H SER A1928 11.238 9.342 27.443 1.00 0.00 H ATOM 26 N ILE A1929 13.996 11.285 25.637 1.00 36.59 N ATOM 27 CA ILE A1929 14.108 11.704 24.242 1.00 39.56 C ATOM 28 C ILE A1929 15.405 11.216 23.687 1.00 40.54 C ATOM 29 O ILE A1929 16.445 11.355 24.333 1.00 39.99 O ATOM 30 CB ILE A1929 14.099 13.233 24.043 1.00 43.10 C ATOM 31 CG1 ILE A1929 12.895 13.873 24.732 1.00 44.33 C ATOM 32 CG2 ILE A1929 14.178 13.601 22.536 1.00 42.83 C ATOM 33 CD1 ILE A1929 13.316 14.600 25.988 1.00 47.17 C ATOM 34 H ILE A1929 14.544 11.788 26.363 1.00 0.00 H ATOM 35 N MET A1930 15.365 10.671 22.480 1.00 38.59 N ATOM 36 CA MET A1930 16.606 10.274 21.805 1.00 39.39 C ATOM 37 C MET A1930 16.707 11.050 20.486 1.00 39.05 C ATOM 38 O MET A1930 15.718 11.199 19.770 1.00 37.08 O ATOM 39 CB MET A1930 16.615 8.758 21.588 1.00 37.99 C ATOM 40 H MET A1930 14.450 10.524 22.009 1.00 0.00 H ATOM 41 N LYS A1931 17.835 11.706 20.273 1.00 41.00 N ATOM 42 CA LYS A1931 18.166 12.209 18.928 1.00 40.24 C ATOM 43 C LYS A1931 19.534 11.675 18.590 1.00 38.24 C ATOM 44 O LYS A1931 20.409 11.696 19.424 1.00 40.23 O ATOM 45 CB LYS A1931 18.141 13.734 18.874 1.00 41.75 C ATOM 46 CG LYS A1931 18.338 14.310 17.480 1.00 41.98 C ATOM 47 CD LYS A1931 18.050 15.797 17.412 1.00 45.06 C ATOM 48 CE LYS A1931 18.631 16.465 16.138 1.00 44.27 C ATOM 49 NZ LYS A1931 18.186 15.740 14.952 1.00 45.24 N ATOM 50 HZ1 LYS A1931 18.516 14.755 15.005 1.00 0.00 H ATOM 51 HZ2 LYS A1931 17.147 15.757 14.906 1.00 0.00 H ATOM 52 HZ3 LYS A1931 18.579 16.193 14.102 1.00 0.00 H ATOM 53 H LYS A1931 18.494 11.868 21.061 1.00 0.00 H ATOM 54 N VAL A1932 19.621 11.048 17.419 1.00 36.70 N ATOM 55 CA VAL A1932 20.851 10.484 16.872 1.00 34.73 C ATOM 56 C VAL A1932 21.729 11.532 16.255 1.00 30.27 C ATOM 57 O VAL A1932 21.286 12.331 15.432 1.00 27.37 O ATOM 58 CB VAL A1932 20.561 9.450 15.784 1.00 38.43 C ATOM 59 CG1 VAL A1932 21.876 8.944 15.182 1.00 38.82 C ATOM 60 CG2 VAL A1932 19.800 8.283 16.413 1.00 39.52 C ATOM 61 H VAL A1932 18.752 10.953 16.855 1.00 0.00 H ATOM 62 N TYR A1933 22.966 11.572 16.735 1.00 27.97 N ATOM 63 CA TYR A1933 23.994 12.403 16.151 1.00 28.18 C ATOM 64 C TYR A1933 25.102 11.494 15.523 1.00 26.00 C ATOM 65 O TYR A1933 25.466 10.464 16.100 1.00 27.93 O ATOM 66 CB TYR A1933 24.566 13.313 17.267 1.00 31.55 C ATOM 67 CG TYR A1933 23.565 14.351 17.824 1.00 33.65 C ATOM 68 CD1 TYR A1933 23.411 15.596 17.211 1.00 35.72 C ATOM 69 CD2 TYR A1933 22.833 14.102 18.990 1.00 34.39 C ATOM 70 CE1 TYR A1933 22.537 16.521 17.672 1.00 36.22 C ATOM 71 CE2 TYR A1933 21.935 15.034 19.478 1.00 36.86 C ATOM 72 CZ TYR A1933 21.772 16.238 18.787 1.00 39.44 C ATOM 73 OH TYR A1933 20.910 17.224 19.214 1.00 43.30 O ATOM 74 HH TYR A1933 20.946 17.988 18.585 1.00 0.00 H ATOM 75 H TYR A1933 23.204 10.985 17.560 1.00 0.00 H ATOM 76 N CYS A1934 25.719 11.939 14.430 1.00 24.21 N ATOM 77 CA CYS A1934 26.787 11.204 13.806 1.00 23.86 C ATOM 78 C CYS A1934 27.951 11.067 14.744 1.00 25.05 C ATOM 79 O CYS A1934 28.350 12.036 15.393 1.00 25.04 O ATOM 80 CB CYS A1934 27.236 11.957 12.541 1.00 24.52 C ATOM 81 SG CYS A1934 28.710 11.364 11.760 1.00 22.29 S ATOM 82 H CYS A1934 25.420 12.845 14.015 1.00 0.00 H ATOM 83 N GLN A1935 28.445 9.858 14.885 1.00 26.47 N ATOM 84 CA GLN A1935 29.595 9.569 15.799 1.00 29.19 C ATOM 85 C GLN A1935 30.808 10.428 15.462 1.00 30.32 C ATOM 86 O GLN A1935 31.597 10.805 16.350 1.00 27.27 O ATOM 87 CB GLN A1935 29.983 8.100 15.688 1.00 33.31 C ATOM 88 CG GLN A1935 28.999 7.187 16.376 1.00 39.40 C ATOM 89 CD GLN A1935 28.998 7.359 17.892 1.00 44.63 C ATOM 90 OE1 GLN A1935 28.062 7.966 18.480 1.00 50.42 O ATOM 91 NE2 GLN A1935 30.025 6.789 18.553 1.00 48.07 N ATOM 92 HE22 GLN A1935 30.775 6.298 18.025 1.00 0.00 H ATOM 93 HE21 GLN A1935 30.068 6.840 19.591 1.00 0.00 H ATOM 94 H GLN A1935 28.024 9.076 14.344 1.00 0.00 H ATOM 95 N ILE A1936 30.917 10.820 14.193 1.00 27.72 N ATOM 96 CA ILE A1936 32.090 11.484 13.747 1.00 29.86 C ATOM 97 C ILE A1936 31.987 13.012 13.802 1.00 29.98 C ATOM 98 O ILE A1936 32.825 13.671 14.390 1.00 30.25 O ATOM 99 CB ILE A1936 32.439 11.061 12.282 1.00 31.17 C ATOM 100 CG1 ILE A1936 32.765 9.555 12.218 1.00 30.64 C ATOM 101 CG2 ILE A1936 33.651 11.897 11.758 1.00 33.79 C ATOM 102 CD1 ILE A1936 33.813 9.112 13.176 1.00 33.87 C ATOM 103 H ILE A1936 30.139 10.639 13.526 1.00 0.00 H ATOM 104 N CYS A1937 31.048 13.586 13.098 1.00 27.98 N ATOM 105 CA CYS A1937 30.934 15.025 13.097 1.00 30.99 C ATOM 106 C CYS A1937 30.037 15.554 14.236 1.00 32.12 C ATOM 107 O CYS A1937 29.913 16.782 14.397 1.00 32.26 O ATOM 108 CB CYS A1937 30.379 15.522 11.775 1.00 30.98 C ATOM 109 SG CYS A1937 28.679 15.058 11.459 1.00 30.31 S ATOM 110 H CYS A1937 30.386 13.009 12.541 1.00 0.00 H ATOM 111 N ARG A1938 29.369 14.648 14.972 1.00 31.17 N ATOM 112 CA ARG A1938 28.423 15.038 16.026 1.00 31.73 C ATOM 113 C ARG A1938 27.270 15.903 15.609 1.00 31.94 C ATOM 114 O ARG A1938 26.695 16.557 16.457 1.00 34.10 O ATOM 115 CB ARG A1938 29.133 15.764 17.175 1.00 34.70 C ATOM 116 CG ARG A1938 30.465 15.183 17.598 1.00 37.59 C ATOM 117 CD ARG A1938 30.463 13.712 17.737 1.00 39.23 C ATOM 118 NE ARG A1938 29.895 13.348 18.974 1.00 43.10 N ATOM 119 CZ ARG A1938 30.244 12.273 19.656 1.00 48.24 C ATOM 120 NH1 ARG A1938 31.064 11.381 19.118 1.00 44.77 N ATOM 121 NH2 ARG A1938 29.724 12.060 20.874 1.00 50.16 N ATOM 122 HE ARG A1938 29.157 13.963 19.373 1.00 0.00 H ATOM 123 HH12 ARG A1938 31.338 10.535 19.657 1.00 0.00 H ATOM 124 HH11 ARG A1938 31.434 11.528 18.157 1.00 0.00 H ATOM 125 HH22 ARG A1938 29.996 11.214 21.415 1.00 0.00 H ATOM 126 HH21 ARG A1938 29.049 12.740 21.277 1.00 0.00 H ATOM 127 H ARG A1938 29.528 13.637 14.789 1.00 0.00 H ATOM 128 N LYS A1939 26.869 15.883 14.344 1.00 31.41 N ATOM 129 CA LYS A1939 25.671 16.597 13.929 1.00 34.14 C ATOM 130 C LYS A1939 24.588 15.595 13.561 1.00 34.49 C ATOM 131 O LYS A1939 24.869 14.437 13.205 1.00 34.14 O ATOM 132 CB LYS A1939 25.933 17.508 12.723 1.00 36.89 C ATOM 133 CG LYS A1939 27.124 18.421 12.855 1.00 43.16 C ATOM 134 CD LYS A1939 27.542 18.888 11.463 1.00 51.14 C ATOM 135 CE LYS A1939 28.481 20.096 11.456 1.00 56.81 C ATOM 136 NZ LYS A1939 27.996 21.110 10.464 1.00 58.84 N ATOM 137 HZ1 LYS A1939 27.976 20.683 9.516 1.00 0.00 H ATOM 138 HZ2 LYS A1939 27.038 21.419 10.726 1.00 0.00 H ATOM 139 HZ3 LYS A1939 28.638 21.928 10.464 1.00 0.00 H ATOM 140 H LYS A1939 27.418 15.350 13.640 1.00 0.00 H ATOM 141 N GLY A1940 23.345 16.035 13.618 1.00 34.55 N ATOM 142 CA GLY A1940 22.189 15.137 13.375 1.00 34.78 C ATOM 143 C GLY A1940 21.427 15.495 12.148 1.00 33.62 C ATOM 144 O GLY A1940 20.341 15.019 11.964 1.00 35.49 O ATOM 145 H GLY A1940 23.171 17.036 13.839 1.00 0.00 H ATOM 146 N ASP A1941 21.989 16.357 11.318 1.00 36.41 N ATOM 147 CA ASP A1941 21.367 16.734 10.031 1.00 39.15 C ATOM 148 C ASP A1941 21.628 15.681 8.916 1.00 39.19 C ATOM 149 O ASP A1941 22.254 14.653 9.174 1.00 37.74 O ATOM 150 CB ASP A1941 21.924 18.085 9.582 1.00 42.31 C ATOM 151 CG ASP A1941 23.375 18.002 9.121 1.00 44.05 C ATOM 152 OD1 ASP A1941 24.101 17.062 9.515 1.00 42.97 O ATOM 153 OD2 ASP A1941 23.827 18.911 8.395 1.00 51.70 O ATOM 154 H ASP A1941 22.900 16.785 11.580 1.00 0.00 H ATOM 155 N ASN A1942 21.176 15.976 7.689 1.00 38.28 N ATOM 156 CA ASN A1942 21.294 15.087 6.545 1.00 38.75 C ATOM 157 C ASN A1942 20.896 13.711 6.942 1.00 37.15 C ATOM 158 O ASN A1942 21.665 12.776 6.814 1.00 32.14 O ATOM 159 CB ASN A1942 22.721 15.030 6.050 1.00 38.11 C ATOM 160 CG ASN A1942 22.995 16.003 4.952 1.00 42.98 C ATOM 161 OD1 ASN A1942 22.201 16.166 4.031 1.00 45.52 O ATOM 162 ND2 ASN A1942 24.158 16.591 5.000 1.00 42.07 N ATOM 163 HD22 ASN A1942 24.795 16.419 5.804 1.00 0.00 H ATOM 164 HD21 ASN A1942 24.449 17.232 4.234 1.00 0.00 H ATOM 165 H ASN A1942 20.713 16.896 7.547 1.00 0.00 H ATOM 166 N GLU A1943 19.693 13.600 7.441 1.00 35.48 N ATOM 167 CA GLU A1943 19.197 12.376 8.009 1.00 39.37 C ATOM 168 C GLU A1943 19.072 11.207 7.027 1.00 39.08 C ATOM 169 O GLU A1943 19.150 10.057 7.443 1.00 40.85 O ATOM 170 CB GLU A1943 17.824 12.675 8.665 1.00 43.81 C ATOM 171 CG GLU A1943 17.999 13.548 9.920 1.00 48.88 C ATOM 172 CD GLU A1943 16.994 14.707 10.034 1.00 58.41 C ATOM 173 OE1 GLU A1943 16.017 14.763 9.243 1.00 70.41 O ATOM 174 OE2 GLU A1943 17.174 15.568 10.933 1.00 63.08 O ATOM 175 H GLU A1943 19.069 14.432 7.427 1.00 0.00 H ATOM 176 N GLU A1944 18.877 11.532 5.756 1.00 38.34 N ATOM 177 CA GLU A1944 18.905 10.591 4.626 1.00 42.86 C ATOM 178 C GLU A1944 20.279 9.910 4.422 1.00 40.27 C ATOM 179 O GLU A1944 20.407 8.954 3.651 1.00 42.17 O ATOM 180 CB GLU A1944 18.505 11.359 3.358 1.00 46.35 C ATOM 181 CG GLU A1944 18.792 10.671 2.030 1.00 51.98 C ATOM 182 CD GLU A1944 17.654 10.842 1.037 1.00 55.47 C ATOM 183 OE1 GLU A1944 16.609 10.158 1.206 1.00 53.42 O ATOM 184 OE2 GLU A1944 17.808 11.647 0.090 1.00 61.89 O ATOM 185 H GLU A1944 18.689 12.532 5.541 1.00 0.00 H ATOM 186 N LEU A1945 21.312 10.461 5.037 1.00 34.51 N ATOM 187 CA LEU A1945 22.644 9.977 4.827 1.00 31.72 C ATOM 188 C LEU A1945 23.221 9.522 6.153 1.00 29.06 C ATOM 189 O LEU A1945 24.361 9.093 6.214 1.00 25.76 O ATOM 190 CB LEU A1945 23.484 11.081 4.212 1.00 31.69 C ATOM 191 CG LEU A1945 23.085 11.512 2.813 1.00 33.40 C ATOM 192 CD1 LEU A1945 23.951 12.679 2.389 1.00 35.08 C ATOM 193 CD2 LEU A1945 23.213 10.343 1.825 1.00 34.00 C ATOM 194 H LEU A1945 21.155 11.260 5.684 1.00 0.00 H ATOM 195 N LEU A1946 22.411 9.615 7.187 1.00 27.96 N ATOM 196 CA LEU A1946 22.869 9.335 8.502 1.00 29.19 C ATOM 197 C LEU A1946 22.500 7.849 8.798 1.00 29.57 C ATOM 198 O LEU A1946 21.341 7.523 9.112 1.00 28.74 O ATOM 199 CB LEU A1946 22.235 10.319 9.467 1.00 29.26 C ATOM 200 CG LEU A1946 22.535 10.089 10.942 1.00 29.97 C ATOM 201 CD1 LEU A1946 24.029 10.098 11.239 1.00 29.06 C ATOM 202 CD2 LEU A1946 21.748 11.110 11.810 1.00 30.79 C ATOM 203 H LEU A1946 21.421 9.898 7.039 1.00 0.00 H ATOM 204 N LEU A1947 23.493 6.967 8.686 1.00 26.63 N ATOM 205 CA LEU A1947 23.194 5.563 8.677 1.00 28.19 C ATOM 206 C LEU A1947 23.082 5.152 10.106 1.00 27.19 C ATOM 207 O LEU A1947 23.975 5.453 10.865 1.00 26.56 O ATOM 208 CB LEU A1947 24.299 4.736 8.033 1.00 27.10 C ATOM 209 CG LEU A1947 24.706 5.110 6.644 1.00 27.78 C ATOM 210 CD1 LEU A1947 25.776 4.143 6.135 1.00 27.63 C ATOM 211 CD2 LEU A1947 23.507 5.156 5.710 1.00 30.91 C ATOM 212 H LEU A1947 24.477 7.294 8.606 1.00 0.00 H ATOM 213 N LEU A1948 22.068 4.375 10.426 1.00 27.46 N ATOM 214 CA LEU A1948 21.804 3.965 11.812 1.00 29.70 C ATOM 215 C LEU A1948 22.058 2.528 11.945 1.00 28.38 C ATOM 216 O LEU A1948 21.433 1.727 11.222 1.00 27.59 O ATOM 217 CB LEU A1948 20.341 4.195 12.134 1.00 31.81 C ATOM 218 CG LEU A1948 19.889 5.654 11.964 1.00 34.48 C ATOM 219 CD1 LEU A1948 18.424 5.734 12.453 1.00 37.92 C ATOM 220 CD2 LEU A1948 20.803 6.560 12.783 1.00 36.49 C ATOM 221 H LEU A1948 21.433 4.041 9.673 1.00 0.00 H ATOM 222 N CYS A1949 22.967 2.173 12.816 1.00 26.28 N ATOM 223 CA CYS A1949 23.326 0.773 12.948 1.00 28.58 C ATOM 224 C CYS A1949 22.196 -0.017 13.639 1.00 30.20 C ATOM 225 O CYS A1949 21.767 0.326 14.762 1.00 27.60 O ATOM 226 CB CYS A1949 24.619 0.625 13.682 1.00 27.49 C ATOM 227 SG CYS A1949 25.107 -1.112 13.970 1.00 27.85 S ATOM 228 H CYS A1949 23.430 2.890 13.411 1.00 0.00 H ATOM 229 N ASP A1950 21.719 -1.050 12.961 1.00 31.76 N ATOM 230 CA ASP A1950 20.679 -1.922 13.536 1.00 37.17 C ATOM 231 C ASP A1950 21.265 -2.765 14.654 1.00 42.07 C ATOM 232 O ASP A1950 20.522 -3.357 15.438 1.00 43.71 O ATOM 233 CB ASP A1950 20.103 -2.835 12.473 1.00 40.73 C ATOM 234 CG ASP A1950 19.210 -2.094 11.508 1.00 41.68 C ATOM 235 OD1 ASP A1950 18.088 -1.742 11.905 1.00 44.51 O ATOM 236 OD2 ASP A1950 19.679 -1.750 10.398 1.00 45.97 O ATOM 237 H ASP A1950 22.084 -1.249 12.008 1.00 0.00 H ATOM 238 N GLY A1951 22.605 -2.815 14.727 1.00 40.47 N ATOM 239 CA GLY A1951 23.292 -3.503 15.807 1.00 39.00 C ATOM 240 C GLY A1951 23.278 -2.754 17.110 1.00 40.10 C ATOM 241 O GLY A1951 22.836 -3.288 18.120 1.00 40.97 O ATOM 242 H GLY A1951 23.168 -2.347 13.988 1.00 0.00 H ATOM 243 N CYS A1952 23.881 -1.568 17.122 1.00 36.91 N ATOM 244 CA CYS A1952 24.195 -0.856 18.365 1.00 35.44 C ATOM 245 C CYS A1952 23.465 0.466 18.420 1.00 35.64 C ATOM 246 O CYS A1952 23.736 1.257 19.265 1.00 36.51 O ATOM 247 CB CYS A1952 25.711 -0.587 18.432 1.00 34.96 C ATOM 248 SG CYS A1952 26.270 0.512 17.097 1.00 30.39 S ATOM 249 H CYS A1952 24.140 -1.129 16.215 1.00 0.00 H ATOM 250 N ASP A1953 22.612 0.736 17.428 1.00 37.15 N ATOM 251 CA ASP A1953 21.896 2.016 17.283 1.00 42.04 C ATOM 252 C ASP A1953 22.687 3.353 17.187 1.00 40.76 C ATOM 253 O ASP A1953 22.066 4.415 17.181 1.00 43.50 O ATOM 254 CB ASP A1953 20.791 2.115 18.352 1.00 45.88 C ATOM 255 CG ASP A1953 19.854 0.957 18.278 1.00 48.37 C ATOM 256 OD1 ASP A1953 19.136 0.841 17.256 1.00 51.21 O ATOM 257 OD2 ASP A1953 19.968 0.072 19.140 1.00 59.60 O ATOM 258 H ASP A1953 22.443 -0.002 16.715 1.00 0.00 H ATOM 259 N LYS A1954 24.001 3.310 16.999 1.00 34.92 N ATOM 260 CA LYS A1954 24.771 4.541 16.782 1.00 33.31 C ATOM 261 C LYS A1954 24.605 5.015 15.321 1.00 30.97 C ATOM 262 O LYS A1954 24.210 4.229 14.476 1.00 31.25 O ATOM 263 CB LYS A1954 26.202 4.288 17.098 1.00 34.86 C ATOM 264 CG LYS A1954 26.392 3.995 18.592 1.00 40.90 C ATOM 265 CD LYS A1954 27.852 4.058 18.965 1.00 45.07 C ATOM 266 CE LYS A1954 28.033 4.297 20.476 1.00 53.10 C ATOM 267 NZ LYS A1954 29.402 3.842 20.886 1.00 58.25 N ATOM 268 HZ1 LYS A1954 29.506 2.829 20.677 1.00 0.00 H ATOM 269 HZ2 LYS A1954 30.118 4.381 20.358 1.00 0.00 H ATOM 270 HZ3 LYS A1954 29.528 4.002 21.906 1.00 0.00 H ATOM 271 H LYS A1954 24.491 2.393 17.006 1.00 0.00 H ATOM 272 N GLY A1955 24.901 6.291 15.048 1.00 27.83 N ATOM 273 CA GLY A1955 24.795 6.857 13.713 1.00 25.16 C ATOM 274 C GLY A1955 26.098 7.362 13.135 1.00 24.30 C ATOM 275 O GLY A1955 27.026 7.695 13.850 1.00 23.39 O ATOM 276 H GLY A1955 25.221 6.905 15.824 1.00 0.00 H ATOM 277 N CYS A1956 26.201 7.338 11.811 1.00 23.80 N ATOM 278 CA CYS A1956 27.332 7.931 11.139 1.00 23.48 C ATOM 279 C CYS A1956 26.954 8.254 9.727 1.00 22.96 C ATOM 280 O CYS A1956 26.316 7.433 9.049 1.00 21.89 O ATOM 281 CB CYS A1956 28.509 6.969 11.176 1.00 25.69 C ATOM 282 SG CYS A1956 30.088 7.639 10.625 1.00 29.28 S ATOM 283 H CYS A1956 25.453 6.884 11.249 1.00 0.00 H ATOM 284 N HIS A1957 27.251 9.467 9.285 1.00 21.54 N ATOM 285 CA HIS A1957 26.915 9.857 7.934 1.00 21.44 C ATOM 286 C HIS A1957 27.768 9.016 6.929 1.00 21.99 C ATOM 287 O HIS A1957 28.975 8.830 7.147 1.00 20.21 O ATOM 288 CB HIS A1957 27.270 11.328 7.685 1.00 23.21 C ATOM 289 CG HIS A1957 26.430 12.301 8.440 1.00 25.16 C ATOM 290 ND1 HIS A1957 26.929 13.080 9.469 1.00 25.61 N ATOM 291 CD2 HIS A1957 25.114 12.629 8.303 1.00 25.64 C ATOM 292 CE1 HIS A1957 25.933 13.822 9.948 1.00 26.82 C ATOM 293 NE2 HIS A1957 24.828 13.565 9.258 1.00 24.51 N ATOM 294 H HIS A1957 27.729 10.143 9.914 1.00 0.00 H ATOM 295 N THR A1958 27.194 8.760 5.748 1.00 21.83 N ATOM 296 CA THR A1958 27.932 8.140 4.655 1.00 23.11 C ATOM 297 C THR A1958 29.300 8.811 4.410 1.00 23.59 C ATOM 298 O THR A1958 30.363 8.151 4.340 1.00 24.76 O ATOM 299 CB THR A1958 27.147 8.262 3.345 1.00 23.51 C ATOM 300 OG1 THR A1958 26.619 9.584 3.213 1.00 24.13 O ATOM 301 CG2 THR A1958 26.042 7.282 3.281 1.00 23.73 C ATOM 302 HG1 THR A1958 26.114 9.653 2.364 1.00 0.00 H ATOM 303 H THR A1958 26.195 9.010 5.606 1.00 0.00 H ATOM 304 N TYR A1959 29.241 10.133 4.290 1.00 25.78 N ATOM 305 CA TYR A1959 30.358 10.949 3.945 1.00 26.62 C ATOM 306 C TYR A1959 31.280 11.240 5.097 1.00 27.62 C ATOM 307 O TYR A1959 32.354 11.704 4.850 1.00 28.83 O ATOM 308 CB TYR A1959 29.889 12.280 3.328 1.00 28.79 C ATOM 309 CG TYR A1959 28.931 13.070 4.159 1.00 28.29 C ATOM 310 CD1 TYR A1959 29.385 13.814 5.245 1.00 28.88 C ATOM 311 CD2 TYR A1959 27.592 13.014 3.920 1.00 28.90 C ATOM 312 CE1 TYR A1959 28.558 14.526 6.012 1.00 29.90 C ATOM 313 CE2 TYR A1959 26.728 13.746 4.680 1.00 30.46 C ATOM 314 CZ TYR A1959 27.226 14.512 5.762 1.00 31.53 C ATOM 315 OH TYR A1959 26.370 15.193 6.646 1.00 31.44 O ATOM 316 HH TYR A1959 26.910 15.666 7.328 1.00 0.00 H ATOM 317 H TYR A1959 28.327 10.600 4.457 1.00 0.00 H ATOM 318 N CYS A1960 30.924 10.857 6.320 1.00 26.02 N ATOM 319 CA CYS A1960 31.885 10.905 7.470 1.00 26.68 C ATOM 320 C CYS A1960 32.707 9.642 7.728 1.00 26.08 C ATOM 321 O CYS A1960 33.799 9.732 8.315 1.00 25.40 O ATOM 322 CB CYS A1960 31.163 11.284 8.789 1.00 26.47 C ATOM 323 SG CYS A1960 30.496 12.950 8.752 1.00 27.39 S ATOM 324 H CYS A1960 29.955 10.516 6.483 1.00 0.00 H ATOM 325 N HIS A1961 32.234 8.480 7.276 1.00 24.94 N ATOM 326 CA HIS A1961 33.063 7.324 7.195 1.00 25.46 C ATOM 327 C HIS A1961 34.297 7.541 6.322 1.00 25.04 C ATOM 328 O HIS A1961 34.263 8.338 5.378 1.00 22.78 O ATOM 329 CB HIS A1961 32.347 6.190 6.530 1.00 26.42 C ATOM 330 CG HIS A1961 31.319 5.587 7.369 1.00 27.64 C ATOM 331 ND1 HIS A1961 31.613 4.686 8.359 1.00 32.82 N ATOM 332 CD2 HIS A1961 29.987 5.756 7.385 1.00 29.08 C ATOM 333 CE1 HIS A1961 30.485 4.257 8.899 1.00 30.34 C ATOM 334 NE2 HIS A1961 29.486 4.920 8.354 1.00 30.01 N ATOM 335 H HIS A1961 31.240 8.416 6.977 1.00 0.00 H ATOM 336 N ARG A1962 35.344 6.800 6.664 1.00 25.78 N ATOM 337 CA ARG A1962 36.543 6.642 5.833 1.00 28.17 C ATOM 338 C ARG A1962 36.819 5.162 5.795 1.00 28.97 C ATOM 339 O ARG A1962 36.872 4.530 6.835 1.00 27.52 O ATOM 340 CB ARG A1962 37.753 7.338 6.445 1.00 31.93 C ATOM 341 CG ARG A1962 37.625 8.820 6.565 1.00 34.01 C ATOM 342 CD ARG A1962 37.661 9.478 5.184 1.00 37.58 C ATOM 343 NE ARG A1962 37.481 10.931 5.287 1.00 38.54 N ATOM 344 CZ ARG A1962 36.310 11.579 5.299 1.00 39.93 C ATOM 345 NH1 ARG A1962 35.147 10.935 5.236 1.00 40.24 N ATOM 346 NH2 ARG A1962 36.310 12.914 5.344 1.00 40.30 N ATOM 347 HE ARG A1962 38.342 11.510 5.357 1.00 0.00 H ATOM 348 HH12 ARG A1962 34.255 11.470 5.248 1.00 0.00 H ATOM 349 HH11 ARG A1962 35.130 9.897 5.175 1.00 0.00 H ATOM 350 HH22 ARG A1962 35.409 13.434 5.354 1.00 0.00 H ATOM 351 HH21 ARG A1962 37.211 13.433 5.369 1.00 0.00 H ATOM 352 H ARG A1962 35.313 6.301 7.576 1.00 0.00 H ATOM 353 N PRO A1963 36.793 4.568 4.616 1.00 27.33 N ATOM 354 CA PRO A1963 36.514 5.268 3.350 1.00 28.53 C ATOM 355 C PRO A1963 35.077 5.670 3.323 1.00 26.48 C ATOM 356 O PRO A1963 34.283 5.049 3.989 1.00 24.85 O ATOM 357 CB PRO A1963 36.760 4.164 2.271 1.00 29.23 C ATOM 358 CG PRO A1963 37.629 3.121 2.941 1.00 27.44 C ATOM 359 CD PRO A1963 37.239 3.181 4.428 1.00 28.23 C ATOM 360 N LYS A1964 34.745 6.699 2.568 1.00 26.73 N ATOM 361 CA LYS A1964 33.390 7.173 2.476 1.00 28.96 C ATOM 362 C LYS A1964 32.525 6.115 1.917 1.00 28.74 C ATOM 363 O LYS A1964 32.991 5.328 1.112 1.00 29.49 O ATOM 364 CB LYS A1964 33.279 8.420 1.631 1.00 32.44 C ATOM 365 CG LYS A1964 33.906 9.633 2.289 1.00 35.11 C ATOM 366 CD LYS A1964 33.869 10.792 1.294 1.00 37.92 C ATOM 367 CE LYS A1964 34.520 12.033 1.860 1.00 38.98 C ATOM 368 NZ LYS A1964 34.211 13.261 1.081 1.00 41.36 N ATOM 369 HZ1 LYS A1964 34.549 13.145 0.104 1.00 0.00 H ATOM 370 HZ2 LYS A1964 33.183 13.418 1.077 1.00 0.00 H ATOM 371 HZ3 LYS A1964 34.686 14.076 1.519 1.00 0.00 H ATOM 372 H LYS A1964 35.486 7.183 2.022 1.00 0.00 H ATOM 373 N ILE A1965 31.271 6.071 2.376 1.00 29.55 N ATOM 374 CA ILE A1965 30.267 5.139 1.848 1.00 31.03 C ATOM 375 C ILE A1965 29.627 5.842 0.685 1.00 31.31 C ATOM 376 O ILE A1965 29.096 6.945 0.825 1.00 30.83 O ATOM 377 CB ILE A1965 29.151 4.757 2.853 1.00 29.63 C ATOM 378 CG1 ILE A1965 29.687 4.322 4.185 1.00 33.13 C ATOM 379 CG2 ILE A1965 28.179 3.731 2.268 1.00 29.39 C ATOM 380 CD1 ILE A1965 30.711 3.262 4.159 1.00 32.64 C ATOM 381 H ILE A1965 30.995 6.723 3.138 1.00 0.00 H ATOM 382 N THR A1966 29.656 5.214 -0.475 1.00 34.06 N ATOM 383 CA THR A1966 29.048 5.873 -1.622 1.00 37.07 C ATOM 384 C THR A1966 27.817 5.145 -2.109 1.00 39.02 C ATOM 385 O THR A1966 27.268 5.520 -3.134 1.00 36.54 O ATOM 386 CB THR A1966 30.051 6.087 -2.785 1.00 41.31 C ATOM 387 OG1 THR A1966 30.540 4.828 -3.248 1.00 38.95 O ATOM 388 CG2 THR A1966 31.235 6.938 -2.342 1.00 41.15 C ATOM 389 HG1 THR A1966 30.997 4.360 -2.505 1.00 0.00 H ATOM 390 H THR A1966 30.099 4.278 -0.567 1.00 0.00 H ATOM 391 N THR A1967 27.399 4.093 -1.404 1.00 38.36 N ATOM 392 CA THR A1967 26.080 3.445 -1.670 1.00 41.22 C ATOM 393 C THR A1967 25.175 3.603 -0.471 1.00 39.01 C ATOM 394 O THR A1967 25.515 3.100 0.573 1.00 37.26 O ATOM 395 CB THR A1967 26.235 1.908 -1.950 1.00 43.19 C ATOM 396 OG1 THR A1967 26.935 1.718 -3.189 1.00 43.33 O ATOM 397 CG2 THR A1967 24.861 1.206 -2.058 1.00 45.21 C ATOM 398 HG1 THR A1967 27.033 0.749 -3.366 1.00 0.00 H ATOM 399 H THR A1967 28.007 3.714 -0.650 1.00 0.00 H ATOM 400 N ILE A1968 23.995 4.199 -0.619 1.00 37.61 N ATOM 401 CA ILE A1968 23.017 4.198 0.504 1.00 40.69 C ATOM 402 C ILE A1968 22.413 2.786 0.707 1.00 38.78 C ATOM 403 O ILE A1968 21.884 2.180 -0.247 1.00 37.05 O ATOM 404 CB ILE A1968 21.896 5.248 0.350 1.00 42.88 C ATOM 405 CG1 ILE A1968 22.476 6.668 0.412 1.00 47.01 C ATOM 406 CG2 ILE A1968 20.882 5.146 1.488 1.00 41.44 C ATOM 407 CD1 ILE A1968 21.670 7.675 -0.401 1.00 47.85 C ATOM 408 H ILE A1968 23.756 4.665 -1.518 1.00 0.00 H ATOM 409 N PRO A1969 22.534 2.235 1.932 1.00 32.72 N ATOM 410 CA PRO A1969 22.147 0.839 2.086 1.00 31.79 C ATOM 411 C PRO A1969 20.680 0.716 1.790 1.00 34.60 C ATOM 412 O PRO A1969 19.899 1.581 2.194 1.00 34.56 O ATOM 413 CB PRO A1969 22.418 0.533 3.586 1.00 32.14 C ATOM 414 CG PRO A1969 23.517 1.487 3.952 1.00 32.19 C ATOM 415 CD PRO A1969 23.274 2.741 3.116 1.00 33.42 C ATOM 416 N ASP A1970 20.313 -0.290 1.011 1.00 33.15 N ATOM 417 CA ASP A1970 18.928 -0.459 0.663 1.00 36.10 C ATOM 418 C ASP A1970 18.079 -1.093 1.783 1.00 36.16 C ATOM 419 O ASP A1970 16.879 -0.874 1.829 1.00 39.40 O ATOM 420 CB ASP A1970 18.836 -1.316 -0.625 1.00 39.23 C ATOM 421 CG ASP A1970 17.483 -1.269 -1.219 1.00 42.95 C ATOM 422 OD1 ASP A1970 16.882 -0.142 -1.169 1.00 44.99 O ATOM 423 OD2 ASP A1970 16.979 -2.361 -1.625 1.00 44.78 O ATOM 424 H ASP A1970 21.025 -0.957 0.651 1.00 0.00 H ATOM 425 N GLY A1971 18.716 -1.823 2.697 1.00 33.64 N ATOM 426 CA GLY A1971 18.028 -2.498 3.779 1.00 34.36 C ATOM 427 C GLY A1971 18.576 -2.061 5.135 1.00 34.13 C ATOM 428 O GLY A1971 18.595 -0.879 5.502 1.00 33.32 O ATOM 429 H GLY A1971 19.750 -1.912 2.631 1.00 0.00 H ATOM 430 N ASP A1972 19.083 -3.007 5.871 1.00 35.49 N ATOM 431 CA ASP A1972 19.665 -2.660 7.161 1.00 35.16 C ATOM 432 C ASP A1972 21.154 -2.451 7.091 1.00 31.03 C ATOM 433 O ASP A1972 21.781 -2.815 6.137 1.00 30.48 O ATOM 434 CB ASP A1972 19.293 -3.682 8.172 1.00 37.75 C ATOM 435 CG ASP A1972 17.788 -3.651 8.498 1.00 39.39 C ATOM 436 OD1 ASP A1972 17.134 -2.538 8.726 1.00 39.05 O ATOM 437 OD2 ASP A1972 17.288 -4.759 8.618 1.00 47.72 O ATOM 438 H ASP A1972 19.073 -3.994 5.544 1.00 0.00 H ATOM 439 N TRP A1973 21.645 -1.728 8.079 1.00 30.26 N ATOM 440 CA TRP A1973 23.029 -1.278 8.189 1.00 27.55 C ATOM 441 C TRP A1973 23.599 -1.792 9.510 1.00 26.59 C ATOM 442 O TRP A1973 22.957 -1.648 10.533 1.00 26.99 O ATOM 443 CB TRP A1973 23.058 0.233 8.260 1.00 27.23 C ATOM 444 CG TRP A1973 24.406 0.777 8.445 1.00 26.60 C ATOM 445 CD1 TRP A1973 24.866 1.488 9.506 1.00 26.61 C ATOM 446 CD2 TRP A1973 25.490 0.582 7.590 1.00 28.31 C ATOM 447 NE1 TRP A1973 26.161 1.783 9.339 1.00 26.21 N ATOM 448 CE2 TRP A1973 26.598 1.202 8.184 1.00 28.22 C ATOM 449 CE3 TRP A1973 25.661 -0.117 6.405 1.00 28.93 C ATOM 450 CZ2 TRP A1973 27.832 1.247 7.579 1.00 28.55 C ATOM 451 CZ3 TRP A1973 26.895 -0.100 5.807 1.00 29.92 C ATOM 452 CH2 TRP A1973 27.978 0.591 6.393 1.00 28.30 C ATOM 453 HE1 TRP A1973 26.739 2.360 9.983 1.00 0.00 H ATOM 454 H TRP A1973 20.993 -1.456 8.842 1.00 0.00 H ATOM 455 N PHE A1974 24.765 -2.431 9.446 1.00 26.30 N ATOM 456 CA PHE A1974 25.570 -2.706 10.609 1.00 27.85 C ATOM 457 C PHE A1974 26.904 -1.982 10.482 1.00 27.71 C ATOM 458 O PHE A1974 27.591 -2.063 9.434 1.00 25.98 O ATOM 459 CB PHE A1974 25.766 -4.200 10.736 1.00 29.36 C ATOM 460 CG PHE A1974 24.498 -4.933 11.047 1.00 31.94 C ATOM 461 CD1 PHE A1974 23.991 -4.946 12.348 1.00 32.64 C ATOM 462 CD2 PHE A1974 23.755 -5.531 10.014 1.00 33.00 C ATOM 463 CE1 PHE A1974 22.757 -5.552 12.600 1.00 35.98 C ATOM 464 CE2 PHE A1974 22.538 -6.164 10.304 1.00 34.51 C ATOM 465 CZ PHE A1974 22.046 -6.153 11.558 1.00 33.43 C ATOM 466 H PHE A1974 25.110 -2.745 8.517 1.00 0.00 H ATOM 467 N CYS A1975 27.320 -1.343 11.564 1.00 27.98 N ATOM 468 CA CYS A1975 28.480 -0.459 11.491 1.00 27.93 C ATOM 469 C CYS A1975 29.745 -1.275 11.567 1.00 27.41 C ATOM 470 O CYS A1975 29.738 -2.414 12.047 1.00 26.11 O ATOM 471 CB CYS A1975 28.413 0.590 12.618 1.00 28.81 C ATOM 472 SG CYS A1975 28.816 -0.051 14.204 1.00 28.32 S ATOM 473 H CYS A1975 26.820 -1.471 12.467 1.00 0.00 H ATOM 474 N PRO A1976 30.879 -0.670 11.200 1.00 28.59 N ATOM 475 CA PRO A1976 32.081 -1.404 11.169 1.00 28.01 C ATOM 476 C PRO A1976 32.412 -2.046 12.497 1.00 27.12 C ATOM 477 O PRO A1976 32.974 -3.144 12.532 1.00 26.60 O ATOM 478 CB PRO A1976 33.119 -0.304 10.866 1.00 29.75 C ATOM 479 CG PRO A1976 32.385 0.615 10.009 1.00 29.47 C ATOM 480 CD PRO A1976 31.095 0.717 10.743 1.00 29.45 C ATOM 481 N ALA A1977 32.142 -1.327 13.571 1.00 26.26 N ATOM 482 CA ALA A1977 32.488 -1.802 14.894 1.00 27.99 C ATOM 483 C ALA A1977 31.731 -3.118 15.196 1.00 26.75 C ATOM 484 O ALA A1977 32.324 -4.074 15.594 1.00 29.25 O ATOM 485 CB ALA A1977 32.163 -0.700 15.942 1.00 27.22 C ATOM 486 H ALA A1977 31.673 -0.405 13.465 1.00 0.00 H ATOM 487 N CYS A1978 30.435 -3.165 14.874 1.00 26.92 N ATOM 488 CA CYS A1978 29.599 -4.350 15.079 1.00 27.70 C ATOM 489 C CYS A1978 30.007 -5.550 14.212 1.00 27.77 C ATOM 490 O CYS A1978 30.072 -6.645 14.693 1.00 29.85 O ATOM 491 CB CYS A1978 28.156 -4.009 14.877 1.00 29.76 C ATOM 492 SG CYS A1978 27.474 -3.025 16.266 1.00 30.78 S ATOM 493 H CYS A1978 29.998 -2.318 14.457 1.00 0.00 H ATOM 494 N ILE A1979 30.333 -5.313 12.948 1.00 29.00 N ATOM 495 CA ILE A1979 30.843 -6.360 12.038 1.00 30.39 C ATOM 496 C ILE A1979 32.137 -7.006 12.500 1.00 32.38 C ATOM 497 O ILE A1979 32.252 -8.237 12.580 1.00 34.49 O ATOM 498 CB ILE A1979 31.072 -5.767 10.632 1.00 30.67 C ATOM 499 CG1 ILE A1979 29.757 -5.271 10.039 1.00 32.55 C ATOM 500 CG2 ILE A1979 31.671 -6.819 9.682 1.00 33.45 C ATOM 501 CD1 ILE A1979 28.672 -6.332 9.927 1.00 31.43 C ATOM 502 H ILE A1979 30.225 -4.346 12.581 1.00 0.00 H ATOM 503 N ALA A1980 33.088 -6.174 12.914 1.00 33.94 N ATOM 504 CA ALA A1980 34.326 -6.663 13.521 1.00 32.67 C ATOM 505 C ALA A1980 34.147 -7.475 14.829 1.00 33.48 C ATOM 506 O ALA A1980 34.831 -8.462 15.040 1.00 37.19 O ATOM 507 CB ALA A1980 35.252 -5.486 13.751 1.00 32.75 C ATOM 508 H ALA A1980 32.948 -5.149 12.803 1.00 0.00 H ATOM 509 N LYS A1981 33.261 -7.039 15.716 1.00 34.62 N ATOM 510 CA LYS A1981 32.899 -7.836 16.892 1.00 38.08 C ATOM 511 C LYS A1981 32.213 -9.151 16.501 1.00 37.49 C ATOM 512 O LYS A1981 32.471 -10.149 17.089 1.00 37.50 O ATOM 513 CB LYS A1981 31.941 -7.087 17.822 1.00 40.98 C ATOM 514 CG LYS A1981 32.565 -5.979 18.646 1.00 46.46 C ATOM 515 CD LYS A1981 31.509 -5.244 19.472 1.00 48.97 C ATOM 516 CE LYS A1981 30.830 -6.192 20.481 1.00 53.19 C ATOM 517 NZ LYS A1981 29.877 -5.520 21.406 1.00 59.33 N ATOM 518 HZ1 LYS A1981 30.382 -4.798 21.958 1.00 0.00 H ATOM 519 HZ2 LYS A1981 29.120 -5.069 20.854 1.00 0.00 H ATOM 520 HZ3 LYS A1981 29.465 -6.225 22.050 1.00 0.00 H ATOM 521 H LYS A1981 32.814 -6.111 15.574 1.00 0.00 H ATOM 522 N ALA A1982 31.255 -9.115 15.588 1.00 39.73 N ATOM 523 CA ALA A1982 30.545 -10.371 15.177 1.00 43.27 C ATOM 524 C ALA A1982 31.479 -11.433 14.557 1.00 44.29 C ATOM 525 O ALA A1982 31.317 -12.622 14.796 1.00 44.36 O ATOM 526 CB ALA A1982 29.379 -10.055 14.225 1.00 39.30 C ATOM 527 H ALA A1982 30.992 -8.208 15.152 1.00 0.00 H ATOM 528 N SER A1983 32.443 -11.004 13.749 1.00 45.20 N ATOM 529 CA SER A1983 33.219 -11.946 12.939 1.00 47.74 C ATOM 530 C SER A1983 33.916 -13.053 13.753 1.00 55.58 C ATOM 531 O SER A1983 34.105 -14.168 13.213 1.00 56.52 O ATOM 532 CB SER A1983 34.286 -11.231 12.150 1.00 45.67 C ATOM 533 OG SER A1983 35.329 -12.150 11.864 1.00 43.76 O ATOM 534 OXT SER A1983 34.385 -12.839 14.893 1.00 57.65 O ATOM 535 HG SER A1983 35.708 -12.492 12.712 1.00 0.00 H ATOM 536 H SER A1983 32.649 -9.986 13.691 1.00 0.00 H TER 537 SER A1983 HETATM 538 ZN ZN A 1 28.739 13.071 10.241 1.00 23.73 ZN HETATM 539 ZN ZN A 2 26.970 -0.878 15.397 1.00 28.25 ZN HETATM 540 O HOH 3 16.064 -2.956 12.549 1.00 20.75 O HETATM 541 O HOH 4 34.673 5.600 -0.773 1.00 38.18 O HETATM 542 O HOH 5 34.117 2.855 5.341 1.00 33.04 O HETATM 543 O HOH 6 35.698 -10.876 15.938 1.00 36.16 O HETATM 544 O HOH 7 25.706 8.055 17.118 1.00 28.77 O HETATM 545 O HOH 8 29.877 3.765 23.471 1.00 53.14 O HETATM 546 O HOH 9 27.246 10.225 0.735 1.00 35.41 O HETATM 547 O HOH 10 22.032 -1.612 -0.493 1.00 36.85 O HETATM 548 O HOH 11 29.940 -1.894 8.226 1.00 27.86 O HETATM 549 O HOH 12 15.801 1.362 0.907 1.00 47.01 O HETATM 550 O HOH 13 16.217 -4.440 11.044 1.00 37.94 O HETATM 551 O HOH 14 29.775 9.535 1.088 1.00 36.92 O HETATM 552 O HOH 15 28.272 -7.470 16.527 1.00 38.34 O HETATM 553 O HOH 16 18.671 8.406 9.529 1.00 53.12 O HETATM 554 O HOH 17 27.175 16.592 8.841 1.00 35.73 O HETATM 555 O HOH 18 21.788 0.351 -2.308 1.00 49.73 O HETATM 556 O HOH 19 19.197 12.867 13.689 1.00 40.70 O HETATM 557 O HOH 20 17.780 16.068 7.535 1.00 51.18 O HETATM 558 O HOH 21 23.170 4.717 -3.245 1.00 44.27 O HETATM 559 O HOH 22 30.827 2.655 -0.600 1.00 34.49 O HETATM 560 O HOH 23 35.954 11.452 8.899 1.00 39.82 O HETATM 561 O HOH 24 28.182 3.319 10.774 1.00 40.41 O HETATM 562 O HOH 25 18.978 17.943 8.150 1.00 49.76 O HETATM 563 O HOH 26 34.606 10.778 16.824 1.00 33.99 O HETATM 564 O HOH 27 29.203 -13.764 16.669 1.00 40.53 O HETATM 565 O HOH 28 26.638 11.552 19.291 1.00 54.43 O HETATM 566 O HOH 29 40.203 13.417 6.120 1.00 45.36 O HETATM 567 O HOH 30 17.913 9.829 11.505 1.00 46.55 O HETATM 568 C4 DE A 5 19.576 2.654 7.864 1.00 0.26 C HETATM 569 C5 DE A 5 19.353 1.152 8.260 1.00 0.06 C HETATM 570 N3 DE A 5 19.414 0.913 9.741 1.00 0.24 N HETATM 571 H4 DE A 5 19.264 -0.066 9.930 1.00 0.20 H HETATM 572 H5 DE A 5 18.699 1.457 10.199 1.00 0.20 H HETATM 573 H6 DE A 5 20.320 1.187 10.089 1.00 0.20 H HETATM 574 H1 DE A 5 20.131 0.544 7.776 1.00 0.11 H HETATM 575 H2 DE A 5 18.363 0.838 7.896 1.00 0.11 H HETATM 576 N2 DE A 5 19.201 2.932 6.566 1.00 -0.19 N HETATM 577 C3 DE A 5 19.282 4.189 6.084 1.00 0.21 C HETATM 578 N1 DE A 5 19.145 4.503 4.788 1.00 -0.32 N HETATM 579 C2 DE A 5 19.254 5.832 4.505 1.00 -0.05 C HETATM 580 C1 DE A 5 19.496 6.605 5.585 1.00 -0.01 C HETATM 581 S1 DE A 5 19.550 5.630 6.950 1.00 0.01 S HETATM 582 H8 DE A 5 19.634 7.685 5.572 1.00 0.06 H HETATM 583 H7 DE A 5 19.155 6.234 3.498 1.00 0.05 H HETATM 584 H3 DE A 5 18.866 2.196 5.978 1.00 0.24 H HETATM 585 O1 DE A 5 19.987 3.496 8.689 1.00 -0.37 O CONECT 1 2 6 7 8 CONECT 6 1 CONECT 7 1 CONECT 8 1 CONECT 81 80 538 CONECT 109 108 538 CONECT 227 226 539 CONECT 248 247 539 CONECT 290 289 292 538 CONECT 323 322 538 CONECT 472 471 539 CONECT 492 491 539 CONECT 538 81 109 290 323 CONECT 539 227 248 472 492 CONECT 568 569 576 585 CONECT 569 568 570 574 575 CONECT 570 569 571 572 573 CONECT 571 570 CONECT 572 570 CONECT 573 570 CONECT 574 569 CONECT 575 569 CONECT 576 568 577 584 CONECT 577 576 578 581 CONECT 578 577 579 CONECT 579 578 580 583 CONECT 580 579 581 582 CONECT 581 577 580 CONECT 582 580 CONECT 583 579 CONECT 584 576 CONECT 585 568 MASTER 0 0 0 0 0 0 0 0 584 1 32 5 END
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Structure:
Ligand 2D
Ligand 3D
Protein
Pocket-Ligand
Protein-Ligand
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Related entries of code: 6fhq
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
6fi1
RCSB PDB
PDBbind
58aa, >6FI1_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
6fhq
Complex Type
Protein-Ligand
PDBbind Subset
refined set
Protein Name
BAZ2A PHD
Ligand Name
DE5
EC.Number
E.C.-.-.-.-
Resolution
1.95(Å)
Affinity (Kd/Ki/IC50)
Kd=3.4mM
Release Year
2018
Protein/NA Sequence
Check fasta file
Primary Reference
(2018) ACS Chem. Biol. Vol. 13: pp. 915-921
Ligand Properties
Formula
C
5
H
8
N
3
OS
Molecular Weight
158.202
Exact Mass
158.039
No. of atoms
18
No. of bonds
18
Polar Surface Area
97.87
LOGP Value
-0.45 (
Computed with XLOGP3
)
-0.60 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 3
No. of Nitrogen and Oxygen Atoms: 4
No. of Rings: 1
Canonical SMILES
[NH3+]CC(=O)Nc1nccs1
InChI String
InChI=1S/C5H7N3OS/c6-3-4(9)8-5-7-1-2-10-5/h1-2H,3,6H2,(H,7,8,9)/p+1
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):
Q9UIF8
Entrez Gene ID
NCBI Entrez Gene ID:
29994
ASD
Information of known allosteric effects of PDB entries
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