Browse entries in the PDBbind-CN Database
HEADER 6FI1_COMPLEX COMPND 6FI1_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 57 MET SER ILE MET LYS VAL TYR CYS GLN ILE CYS ARG LYS SEQRES 2 A 57 GLY ASP ASN GLU GLU LEU LEU LEU LEU CYS ASP GLY CYS SEQRES 3 A 57 ASP LYS GLY CYS HIS THR TYR CYS HIS ARG PRO LYS ILE SEQRES 4 A 57 THR THR ILE PRO ASP GLY ASP TRP PHE CYS PRO ALA CYS SEQRES 5 A 57 ILE ALA LYS ALA SER HET ZN A 1 1 HET ZN A 2 1 HET D A 3H 24 ATOM 1 N MET A1927 9.697 9.735 31.168 1.00112.42 N ATOM 2 CA MET A1927 10.050 10.180 29.771 1.00107.97 C ATOM 3 C MET A1927 11.447 9.769 29.390 1.00103.58 C ATOM 4 O MET A1927 12.331 9.683 30.240 1.00108.66 O ATOM 5 CB MET A1927 9.958 11.710 29.592 1.00108.57 C ATOM 6 CG MET A1927 11.214 12.511 29.980 1.00108.98 C ATOM 7 SD MET A1927 11.171 14.306 29.700 1.00111.34 S ATOM 8 CE MET A1927 9.971 14.821 30.940 1.00118.50 C ATOM 9 HN3 MET A1927 10.360 10.163 31.845 1.00 0.00 H ATOM 10 HN2 MET A1927 9.761 8.699 31.227 1.00 0.00 H ATOM 11 HN1 MET A1927 8.727 10.037 31.392 1.00 0.00 H ATOM 12 N SER A1928 11.645 9.566 28.098 1.00 97.08 N ATOM 13 CA SER A1928 12.978 9.440 27.545 1.00 93.18 C ATOM 14 C SER A1928 13.029 9.961 26.088 1.00 88.86 C ATOM 15 O SER A1928 12.156 9.644 25.284 1.00 87.08 O ATOM 16 CB SER A1928 13.422 7.986 27.638 1.00 92.02 C ATOM 17 OG SER A1928 14.666 7.818 26.996 1.00 88.42 O ATOM 18 HG SER A1928 14.945 6.870 27.062 1.00 0.00 H ATOM 19 H SER A1928 10.824 9.495 27.464 1.00 0.00 H ATOM 20 N ILE A1929 14.043 10.765 25.761 1.00 88.24 N ATOM 21 CA ILE A1929 14.181 11.368 24.413 1.00 86.95 C ATOM 22 C ILE A1929 15.446 10.869 23.700 1.00 81.75 C ATOM 23 O ILE A1929 16.547 11.088 24.195 1.00 81.12 O ATOM 24 CB ILE A1929 14.256 12.915 24.471 1.00 90.01 C ATOM 25 CG1 ILE A1929 13.111 13.505 25.307 1.00 96.18 C ATOM 26 CG2 ILE A1929 14.236 13.503 23.057 1.00 91.24 C ATOM 27 CD1 ILE A1929 13.379 14.903 25.844 1.00 98.03 C ATOM 28 H ILE A1929 14.764 10.977 26.479 1.00 0.00 H ATOM 29 N MET A1930 15.291 10.202 22.555 1.00 77.60 N ATOM 30 CA MET A1930 16.435 9.857 21.692 1.00 75.34 C ATOM 31 C MET A1930 16.473 10.747 20.425 1.00 71.67 C ATOM 32 O MET A1930 15.585 10.635 19.601 1.00 71.24 O ATOM 33 CB MET A1930 16.351 8.368 21.298 1.00 74.02 C ATOM 34 H MET A1930 14.334 9.917 22.263 1.00 0.00 H ATOM 35 N LYS A1931 17.454 11.647 20.286 1.00 70.27 N ATOM 36 CA LYS A1931 17.746 12.266 18.962 1.00 68.61 C ATOM 37 C LYS A1931 19.044 11.752 18.430 1.00 64.04 C ATOM 38 O LYS A1931 20.060 11.840 19.088 1.00 65.85 O ATOM 39 CB LYS A1931 17.825 13.805 18.923 1.00 70.27 C ATOM 40 CG LYS A1931 18.077 14.269 17.472 1.00 69.50 C ATOM 41 CD LYS A1931 17.866 15.736 17.191 1.00 72.09 C ATOM 42 CE LYS A1931 18.530 16.098 15.869 1.00 71.86 C ATOM 43 NZ LYS A1931 18.428 17.549 15.523 1.00 75.86 N ATOM 44 HZ1 LYS A1931 17.426 17.817 15.451 1.00 0.00 H ATOM 45 HZ2 LYS A1931 18.887 18.114 16.266 1.00 0.00 H ATOM 46 HZ3 LYS A1931 18.901 17.721 14.613 1.00 0.00 H ATOM 47 H LYS A1931 18.021 11.918 21.114 1.00 0.00 H ATOM 48 N VAL A1932 19.019 11.319 17.184 1.00 62.38 N ATOM 49 CA VAL A1932 20.149 10.654 16.609 1.00 58.12 C ATOM 50 C VAL A1932 21.133 11.691 16.093 1.00 54.69 C ATOM 51 O VAL A1932 20.762 12.651 15.411 1.00 54.79 O ATOM 52 CB VAL A1932 19.737 9.700 15.481 1.00 61.53 C ATOM 53 CG1 VAL A1932 20.918 8.784 15.136 1.00 63.15 C ATOM 54 CG2 VAL A1932 18.518 8.864 15.878 1.00 63.13 C ATOM 55 H VAL A1932 18.164 11.463 16.610 1.00 0.00 H ATOM 56 N TYR A1933 22.392 11.473 16.454 1.00 52.09 N ATOM 57 CA TYR A1933 23.508 12.300 15.999 1.00 51.85 C ATOM 58 C TYR A1933 24.565 11.397 15.336 1.00 49.08 C ATOM 59 O TYR A1933 24.715 10.210 15.698 1.00 52.26 O ATOM 60 CB TYR A1933 24.081 13.084 17.189 1.00 52.34 C ATOM 61 CG TYR A1933 23.136 14.150 17.742 1.00 54.91 C ATOM 62 CD1 TYR A1933 22.992 15.381 17.109 1.00 56.27 C ATOM 63 CD2 TYR A1933 22.394 13.930 18.898 1.00 56.45 C ATOM 64 CE1 TYR A1933 22.149 16.360 17.605 1.00 58.83 C ATOM 65 CE2 TYR A1933 21.540 14.905 19.409 1.00 58.79 C ATOM 66 CZ TYR A1933 21.422 16.117 18.755 1.00 60.47 C ATOM 67 OH TYR A1933 20.581 17.090 19.251 1.00 63.12 O ATOM 68 HH TYR A1933 20.618 17.887 18.664 1.00 0.00 H ATOM 69 H TYR A1933 22.594 10.676 17.091 1.00 0.00 H ATOM 70 N CYS A1934 25.293 11.940 14.387 1.00 45.22 N ATOM 71 CA CYS A1934 26.268 11.182 13.675 1.00 43.39 C ATOM 72 C CYS A1934 27.469 11.057 14.559 1.00 44.00 C ATOM 73 O CYS A1934 27.985 12.067 15.046 1.00 44.52 O ATOM 74 CB CYS A1934 26.633 11.904 12.365 1.00 45.37 C ATOM 75 SG CYS A1934 28.268 11.527 11.716 1.00 43.46 S ATOM 76 H CYS A1934 25.155 12.943 14.150 1.00 0.00 H ATOM 77 N GLN A1935 27.951 9.837 14.775 1.00 44.83 N ATOM 78 CA GLN A1935 29.095 9.624 15.688 1.00 48.00 C ATOM 79 C GLN A1935 30.297 10.486 15.379 1.00 48.27 C ATOM 80 O GLN A1935 31.063 10.734 16.247 1.00 50.11 O ATOM 81 CB GLN A1935 29.606 8.190 15.617 1.00 51.12 C ATOM 82 CG GLN A1935 28.770 7.135 16.281 1.00 54.48 C ATOM 83 CD GLN A1935 28.418 7.514 17.699 1.00 60.89 C ATOM 84 OE1 GLN A1935 27.415 8.218 17.938 1.00 65.18 O ATOM 85 NE2 GLN A1935 29.226 7.034 18.662 1.00 65.24 N ATOM 86 HE22 GLN A1935 30.049 6.452 18.408 1.00 0.00 H ATOM 87 HE21 GLN A1935 29.027 7.245 19.661 1.00 0.00 H ATOM 88 H GLN A1935 27.518 9.022 14.296 1.00 0.00 H ATOM 89 N ILE A1936 30.478 10.903 14.133 1.00 47.95 N ATOM 90 CA ILE A1936 31.679 11.606 13.724 1.00 49.83 C ATOM 91 C ILE A1936 31.547 13.122 13.836 1.00 50.62 C ATOM 92 O ILE A1936 32.293 13.757 14.552 1.00 49.73 O ATOM 93 CB ILE A1936 32.035 11.235 12.271 1.00 49.90 C ATOM 94 CG1 ILE A1936 32.147 9.711 12.108 1.00 50.25 C ATOM 95 CG2 ILE A1936 33.304 11.925 11.817 1.00 50.43 C ATOM 96 CD1 ILE A1936 33.242 9.085 12.947 1.00 51.73 C ATOM 97 H ILE A1936 29.736 10.720 13.428 1.00 0.00 H ATOM 98 N CYS A1937 30.626 13.711 13.099 1.00 51.39 N ATOM 99 CA CYS A1937 30.525 15.159 13.137 1.00 56.03 C ATOM 100 C CYS A1937 29.637 15.618 14.285 1.00 58.47 C ATOM 101 O CYS A1937 29.631 16.794 14.623 1.00 61.56 O ATOM 102 CB CYS A1937 30.003 15.682 11.825 1.00 56.56 C ATOM 103 SG CYS A1937 28.365 15.093 11.540 1.00 55.33 S ATOM 104 H CYS A1937 29.985 13.150 12.503 1.00 0.00 H ATOM 105 N ARG A1938 28.878 14.686 14.863 1.00 58.43 N ATOM 106 CA ARG A1938 28.102 14.917 16.084 1.00 59.99 C ATOM 107 C ARG A1938 26.889 15.819 15.849 1.00 59.71 C ATOM 108 O ARG A1938 26.504 16.592 16.716 1.00 64.79 O ATOM 109 CB ARG A1938 29.005 15.448 17.197 1.00 64.43 C ATOM 110 CG ARG A1938 30.332 14.721 17.393 1.00 66.15 C ATOM 111 CD ARG A1938 30.181 13.302 17.920 1.00 66.82 C ATOM 112 NE ARG A1938 29.531 13.242 19.226 1.00 71.57 N ATOM 113 CZ ARG A1938 29.363 12.126 19.936 1.00 75.40 C ATOM 114 NH1 ARG A1938 29.800 10.945 19.473 1.00 75.61 N ATOM 115 NH2 ARG A1938 28.739 12.177 21.116 1.00 77.61 N ATOM 116 HE ARG A1938 29.174 14.131 19.630 1.00 0.00 H ATOM 117 HH12 ARG A1938 29.662 10.082 20.037 1.00 0.00 H ATOM 118 HH11 ARG A1938 30.276 10.892 18.550 1.00 0.00 H ATOM 119 HH22 ARG A1938 28.606 11.308 21.672 1.00 0.00 H ATOM 120 HH21 ARG A1938 28.386 13.085 21.479 1.00 0.00 H ATOM 121 H ARG A1938 28.835 13.745 14.423 1.00 0.00 H ATOM 122 N LYS A1939 26.270 15.671 14.686 1.00 57.84 N ATOM 123 CA LYS A1939 25.134 16.464 14.271 1.00 60.67 C ATOM 124 C LYS A1939 24.094 15.556 13.660 1.00 61.08 C ATOM 125 O LYS A1939 24.428 14.576 12.999 1.00 62.01 O ATOM 126 CB LYS A1939 25.526 17.478 13.204 1.00 64.11 C ATOM 127 CG LYS A1939 26.633 18.457 13.571 1.00 67.34 C ATOM 128 CD LYS A1939 27.208 19.095 12.319 1.00 70.76 C ATOM 129 CE LYS A1939 26.125 19.717 11.431 1.00 73.41 C ATOM 130 NZ LYS A1939 26.670 20.797 10.554 1.00 76.90 N ATOM 131 HZ1 LYS A1939 27.077 21.550 11.145 1.00 0.00 H ATOM 132 HZ2 LYS A1939 27.408 20.402 9.937 1.00 0.00 H ATOM 133 HZ3 LYS A1939 25.903 21.189 9.971 1.00 0.00 H ATOM 134 H LYS A1939 26.622 14.942 14.034 1.00 0.00 H ATOM 135 N GLY A1940 22.830 15.914 13.847 1.00 65.52 N ATOM 136 CA GLY A1940 21.698 15.104 13.397 1.00 63.85 C ATOM 137 C GLY A1940 21.083 15.575 12.096 1.00 65.67 C ATOM 138 O GLY A1940 20.075 15.020 11.672 1.00 66.61 O ATOM 139 H GLY A1940 22.635 16.811 14.336 1.00 0.00 H ATOM 140 N ASP A1941 21.689 16.566 11.436 1.00 67.13 N ATOM 141 CA ASP A1941 21.167 17.058 10.156 1.00 69.84 C ATOM 142 C ASP A1941 21.351 16.037 9.005 1.00 68.19 C ATOM 143 O ASP A1941 21.890 14.982 9.192 1.00 65.71 O ATOM 144 CB ASP A1941 21.835 18.378 9.813 1.00 73.79 C ATOM 145 CG ASP A1941 23.227 18.190 9.283 1.00 75.32 C ATOM 146 OD1 ASP A1941 23.868 17.215 9.720 1.00 75.49 O ATOM 147 OD2 ASP A1941 23.680 19.000 8.432 1.00 80.78 O ATOM 148 H ASP A1941 22.547 16.997 11.837 1.00 0.00 H ATOM 149 N ASN A1942 20.903 16.371 7.809 1.00 72.60 N ATOM 150 CA ASN A1942 20.936 15.461 6.657 1.00 73.10 C ATOM 151 C ASN A1942 20.480 14.034 6.921 1.00 69.87 C ATOM 152 O ASN A1942 21.018 13.086 6.364 1.00 68.50 O ATOM 153 CB ASN A1942 22.315 15.462 6.015 1.00 73.38 C ATOM 154 CG ASN A1942 22.728 16.830 5.542 1.00 77.92 C ATOM 155 OD1 ASN A1942 23.694 17.399 6.057 1.00 78.64 O ATOM 156 ND2 ASN A1942 22.004 17.371 4.550 1.00 82.31 N ATOM 157 HD22 ASN A1942 21.198 16.849 4.150 1.00 0.00 H ATOM 158 HD21 ASN A1942 22.249 18.312 4.181 1.00 0.00 H ATOM 159 H ASN A1942 20.508 17.324 7.676 1.00 0.00 H ATOM 160 N GLU A1943 19.442 13.898 7.724 1.00 72.82 N ATOM 161 CA GLU A1943 18.797 12.616 7.988 1.00 74.75 C ATOM 162 C GLU A1943 18.759 11.611 6.808 1.00 73.56 C ATOM 163 O GLU A1943 18.986 10.430 7.025 1.00 72.15 O ATOM 164 CB GLU A1943 17.387 12.864 8.577 1.00 81.42 C ATOM 165 CG GLU A1943 17.395 13.073 10.102 1.00 84.36 C ATOM 166 CD GLU A1943 16.129 13.740 10.670 1.00 90.80 C ATOM 167 OE1 GLU A1943 15.423 13.103 11.501 1.00 90.69 O ATOM 168 OE2 GLU A1943 15.846 14.908 10.301 1.00 95.06 O ATOM 169 H GLU A1943 19.065 14.747 8.192 1.00 0.00 H ATOM 170 N GLU A1944 18.503 12.051 5.578 1.00 76.68 N ATOM 171 CA GLU A1944 18.561 11.122 4.426 1.00 78.45 C ATOM 172 C GLU A1944 19.932 10.430 4.196 1.00 72.91 C ATOM 173 O GLU A1944 19.995 9.341 3.611 1.00 75.78 O ATOM 174 CB GLU A1944 18.122 11.782 3.106 1.00 83.80 C ATOM 175 CG GLU A1944 18.270 10.790 1.944 1.00 86.93 C ATOM 176 CD GLU A1944 17.602 11.170 0.649 1.00 93.59 C ATOM 177 OE1 GLU A1944 16.771 12.099 0.645 1.00 97.58 O ATOM 178 OE2 GLU A1944 17.930 10.507 -0.365 1.00 93.74 O ATOM 179 H GLU A1944 18.261 13.051 5.425 1.00 0.00 H ATOM 180 N LEU A1945 21.020 11.057 4.617 1.00 66.16 N ATOM 181 CA LEU A1945 22.337 10.425 4.501 1.00 61.29 C ATOM 182 C LEU A1945 22.881 9.900 5.823 1.00 54.38 C ATOM 183 O LEU A1945 24.067 9.645 5.952 1.00 50.19 O ATOM 184 CB LEU A1945 23.315 11.425 3.904 1.00 61.46 C ATOM 185 CG LEU A1945 23.046 11.950 2.495 1.00 65.07 C ATOM 186 CD1 LEU A1945 24.163 12.930 2.182 1.00 65.31 C ATOM 187 CD2 LEU A1945 22.972 10.857 1.429 1.00 66.11 C ATOM 188 H LEU A1945 20.939 12.006 5.034 1.00 0.00 H ATOM 189 N LEU A1946 22.009 9.733 6.797 1.00 53.63 N ATOM 190 CA LEU A1946 22.413 9.371 8.134 1.00 51.93 C ATOM 191 C LEU A1946 22.107 7.907 8.317 1.00 51.10 C ATOM 192 O LEU A1946 20.965 7.519 8.370 1.00 52.36 O ATOM 193 CB LEU A1946 21.678 10.234 9.164 1.00 52.91 C ATOM 194 CG LEU A1946 22.164 10.192 10.632 1.00 52.97 C ATOM 195 CD1 LEU A1946 23.649 10.472 10.878 1.00 50.47 C ATOM 196 CD2 LEU A1946 21.356 11.196 11.437 1.00 55.61 C ATOM 197 H LEU A1946 20.997 9.866 6.595 1.00 0.00 H ATOM 198 N LEU A1947 23.135 7.082 8.383 1.00 51.60 N ATOM 199 CA LEU A1947 22.931 5.661 8.597 1.00 54.21 C ATOM 200 C LEU A1947 22.795 5.340 10.084 1.00 55.71 C ATOM 201 O LEU A1947 23.748 5.510 10.832 1.00 56.46 O ATOM 202 CB LEU A1947 24.097 4.882 8.020 1.00 52.53 C ATOM 203 CG LEU A1947 24.403 5.152 6.555 1.00 55.15 C ATOM 204 CD1 LEU A1947 25.558 4.255 6.126 1.00 56.07 C ATOM 205 CD2 LEU A1947 23.195 4.944 5.652 1.00 57.05 C ATOM 206 H LEU A1947 24.101 7.454 8.281 1.00 0.00 H ATOM 207 N LEU A1948 21.605 4.911 10.500 1.00 60.14 N ATOM 208 CA LEU A1948 21.376 4.356 11.845 1.00 61.91 C ATOM 209 C LEU A1948 21.790 2.894 11.805 1.00 58.55 C ATOM 210 O LEU A1948 21.240 2.133 11.023 1.00 60.46 O ATOM 211 CB LEU A1948 19.892 4.472 12.231 1.00 67.16 C ATOM 212 CG LEU A1948 19.469 4.316 13.709 1.00 74.31 C ATOM 213 CD1 LEU A1948 18.153 5.058 13.952 1.00 79.51 C ATOM 214 CD2 LEU A1948 19.308 2.870 14.194 1.00 76.73 C ATOM 215 H LEU A1948 20.800 4.971 9.845 1.00 0.00 H ATOM 216 N CYS A1949 22.749 2.490 12.626 1.00 55.51 N ATOM 217 CA CYS A1949 23.157 1.081 12.670 1.00 57.47 C ATOM 218 C CYS A1949 22.119 0.276 13.416 1.00 59.51 C ATOM 219 O CYS A1949 21.826 0.581 14.559 1.00 66.52 O ATOM 220 CB CYS A1949 24.536 0.888 13.305 1.00 55.04 C ATOM 221 SG CYS A1949 24.812 -0.806 13.872 1.00 54.59 S ATOM 222 H CYS A1949 23.218 3.180 13.247 1.00 0.00 H ATOM 223 N ASP A1950 21.592 -0.776 12.803 1.00 60.65 N ATOM 224 CA ASP A1950 20.570 -1.602 13.468 1.00 64.88 C ATOM 225 C ASP A1950 21.077 -2.590 14.492 1.00 65.32 C ATOM 226 O ASP A1950 20.275 -3.246 15.140 1.00 68.93 O ATOM 227 CB ASP A1950 19.721 -2.327 12.441 1.00 69.07 C ATOM 228 CG ASP A1950 18.859 -1.379 11.671 1.00 70.04 C ATOM 229 OD1 ASP A1950 17.872 -0.857 12.258 1.00 73.28 O ATOM 230 OD2 ASP A1950 19.193 -1.135 10.500 1.00 68.70 O ATOM 231 H ASP A1950 21.904 -1.020 11.842 1.00 0.00 H ATOM 232 N GLY A1951 22.396 -2.706 14.623 1.00 65.03 N ATOM 233 CA GLY A1951 23.010 -3.410 15.734 1.00 66.43 C ATOM 234 C GLY A1951 22.901 -2.606 17.009 1.00 64.82 C ATOM 235 O GLY A1951 22.142 -2.966 17.915 1.00 67.79 O ATOM 236 H GLY A1951 23.010 -2.276 13.902 1.00 0.00 H ATOM 237 N CYS A1952 23.633 -1.498 17.030 1.00 62.01 N ATOM 238 CA CYS A1952 23.872 -0.685 18.218 1.00 62.91 C ATOM 239 C CYS A1952 23.117 0.648 18.243 1.00 61.79 C ATOM 240 O CYS A1952 23.400 1.504 19.077 1.00 58.63 O ATOM 241 CB CYS A1952 25.360 -0.391 18.278 1.00 63.34 C ATOM 242 SG CYS A1952 25.914 0.632 16.903 1.00 65.53 S ATOM 243 H CYS A1952 24.066 -1.188 16.137 1.00 0.00 H ATOM 244 N ASP A1953 22.194 0.842 17.304 1.00 63.37 N ATOM 245 CA ASP A1953 21.432 2.088 17.173 1.00 63.84 C ATOM 246 C ASP A1953 22.242 3.358 16.973 1.00 59.43 C ATOM 247 O ASP A1953 21.694 4.423 17.170 1.00 64.62 O ATOM 248 CB ASP A1953 20.439 2.257 18.343 1.00 70.62 C ATOM 249 CG ASP A1953 19.220 1.350 18.216 1.00 78.63 C ATOM 250 OD1 ASP A1953 18.919 0.896 17.077 1.00 83.75 O ATOM 251 OD2 ASP A1953 18.558 1.107 19.258 1.00 82.16 O ATOM 252 H ASP A1953 22.004 0.073 16.631 1.00 0.00 H ATOM 253 N LYS A1954 23.494 3.282 16.516 1.00 54.53 N ATOM 254 CA LYS A1954 24.307 4.490 16.341 1.00 51.95 C ATOM 255 C LYS A1954 24.223 4.978 14.929 1.00 47.69 C ATOM 256 O LYS A1954 23.906 4.244 14.042 1.00 47.18 O ATOM 257 CB LYS A1954 25.781 4.253 16.629 1.00 55.93 C ATOM 258 CG LYS A1954 26.194 4.249 18.080 1.00 59.32 C ATOM 259 CD LYS A1954 27.690 3.996 18.145 1.00 63.31 C ATOM 260 CE LYS A1954 28.186 3.929 19.573 1.00 70.22 C ATOM 261 NZ LYS A1954 27.946 2.575 20.167 1.00 74.48 N ATOM 262 HZ1 LYS A1954 26.926 2.370 20.159 1.00 0.00 H ATOM 263 HZ2 LYS A1954 28.449 1.858 19.607 1.00 0.00 H ATOM 264 HZ3 LYS A1954 28.297 2.560 21.146 1.00 0.00 H ATOM 265 H LYS A1954 23.898 2.353 16.281 1.00 0.00 H ATOM 266 N GLY A1955 24.604 6.221 14.732 1.00 47.02 N ATOM 267 CA GLY A1955 24.391 6.933 13.489 1.00 43.92 C ATOM 268 C GLY A1955 25.724 7.336 12.954 1.00 40.88 C ATOM 269 O GLY A1955 26.671 7.494 13.689 1.00 37.63 O ATOM 270 H GLY A1955 25.083 6.719 15.509 1.00 0.00 H ATOM 271 N CYS A1956 25.792 7.431 11.644 1.00 41.61 N ATOM 272 CA CYS A1956 26.928 7.992 10.976 1.00 40.35 C ATOM 273 C CYS A1956 26.525 8.467 9.571 1.00 39.50 C ATOM 274 O CYS A1956 25.959 7.727 8.808 1.00 38.91 O ATOM 275 CB CYS A1956 28.051 6.967 10.902 1.00 40.03 C ATOM 276 SG CYS A1956 29.554 7.797 10.431 1.00 44.80 S ATOM 277 H CYS A1956 24.993 7.087 11.074 1.00 0.00 H ATOM 278 N HIS A1957 26.792 9.714 9.246 1.00 40.81 N ATOM 279 CA HIS A1957 26.547 10.217 7.888 1.00 42.38 C ATOM 280 C HIS A1957 27.395 9.440 6.920 1.00 41.19 C ATOM 281 O HIS A1957 28.546 9.096 7.233 1.00 38.89 O ATOM 282 CB HIS A1957 27.002 11.648 7.744 1.00 44.20 C ATOM 283 CG HIS A1957 26.183 12.611 8.500 1.00 46.04 C ATOM 284 ND1 HIS A1957 26.730 13.477 9.410 1.00 47.54 N ATOM 285 CD2 HIS A1957 24.855 12.881 8.453 1.00 47.99 C ATOM 286 CE1 HIS A1957 25.768 14.232 9.912 1.00 50.90 C ATOM 287 NE2 HIS A1957 24.623 13.902 9.333 1.00 49.68 N ATOM 288 H HIS A1957 27.184 10.356 9.965 1.00 0.00 H ATOM 289 N THR A1958 26.847 9.188 5.742 1.00 41.42 N ATOM 290 CA THR A1958 27.584 8.487 4.695 1.00 41.43 C ATOM 291 C THR A1958 28.880 9.250 4.377 1.00 43.39 C ATOM 292 O THR A1958 29.943 8.675 4.131 1.00 44.86 O ATOM 293 CB THR A1958 26.754 8.390 3.396 1.00 42.89 C ATOM 294 OG1 THR A1958 26.168 9.652 3.110 1.00 42.88 O ATOM 295 CG2 THR A1958 25.656 7.395 3.496 1.00 42.66 C ATOM 296 HG1 THR A1958 25.578 9.918 3.859 1.00 0.00 H ATOM 297 H THR A1958 25.871 9.496 5.558 1.00 0.00 H ATOM 298 N TYR A1959 28.764 10.566 4.337 1.00 45.84 N ATOM 299 CA TYR A1959 29.889 11.433 3.974 1.00 46.85 C ATOM 300 C TYR A1959 30.949 11.553 5.102 1.00 47.26 C ATOM 301 O TYR A1959 32.076 11.968 4.844 1.00 51.56 O ATOM 302 CB TYR A1959 29.382 12.811 3.495 1.00 46.42 C ATOM 303 CG TYR A1959 28.501 13.583 4.480 1.00 44.34 C ATOM 304 CD1 TYR A1959 29.064 14.365 5.495 1.00 42.17 C ATOM 305 CD2 TYR A1959 27.108 13.520 4.403 1.00 43.81 C ATOM 306 CE1 TYR A1959 28.277 15.046 6.382 1.00 41.67 C ATOM 307 CE2 TYR A1959 26.304 14.215 5.294 1.00 42.68 C ATOM 308 CZ TYR A1959 26.887 14.984 6.271 1.00 41.98 C ATOM 309 OH TYR A1959 26.088 15.695 7.161 1.00 42.69 O ATOM 310 HH TYR A1959 25.522 16.332 6.658 1.00 0.00 H ATOM 311 H TYR A1959 27.848 10.999 4.570 1.00 0.00 H ATOM 312 N CYS A1960 30.587 11.210 6.329 1.00 46.82 N ATOM 313 CA CYS A1960 31.532 11.185 7.452 1.00 47.98 C ATOM 314 C CYS A1960 32.328 9.898 7.533 1.00 47.10 C ATOM 315 O CYS A1960 33.415 9.856 8.086 1.00 48.88 O ATOM 316 CB CYS A1960 30.811 11.461 8.773 1.00 47.87 C ATOM 317 SG CYS A1960 30.354 13.204 8.891 1.00 53.72 S ATOM 318 H CYS A1960 29.596 10.948 6.503 1.00 0.00 H ATOM 319 N HIS A1961 31.775 8.848 6.982 1.00 49.23 N ATOM 320 CA HIS A1961 32.465 7.582 6.875 1.00 50.87 C ATOM 321 C HIS A1961 33.755 7.685 6.091 1.00 50.93 C ATOM 322 O HIS A1961 33.810 8.393 5.063 1.00 52.39 O ATOM 323 CB HIS A1961 31.556 6.578 6.174 1.00 54.97 C ATOM 324 CG HIS A1961 31.539 5.265 6.840 1.00 57.13 C ATOM 325 ND1 HIS A1961 32.441 4.268 6.539 1.00 60.72 N ATOM 326 CD2 HIS A1961 30.766 4.800 7.843 1.00 58.80 C ATOM 327 CE1 HIS A1961 32.199 3.226 7.311 1.00 61.62 C ATOM 328 NE2 HIS A1961 31.183 3.517 8.104 1.00 63.49 N ATOM 329 H HIS A1961 30.807 8.927 6.609 1.00 0.00 H ATOM 330 N ARG A1962 34.792 7.018 6.601 1.00 48.76 N ATOM 331 CA ARG A1962 35.996 6.732 5.839 1.00 49.81 C ATOM 332 C ARG A1962 36.111 5.216 5.861 1.00 51.44 C ATOM 333 O ARG A1962 36.157 4.629 6.932 1.00 55.37 O ATOM 334 CB ARG A1962 37.203 7.376 6.477 1.00 50.45 C ATOM 335 H ARG A1962 34.736 6.689 7.586 1.00 0.00 H ATOM 336 N PRO A1963 36.063 4.534 4.725 1.00 53.01 N ATOM 337 CA PRO A1963 35.823 5.111 3.414 1.00 52.57 C ATOM 338 C PRO A1963 34.396 5.566 3.300 1.00 49.69 C ATOM 339 O PRO A1963 33.536 5.014 3.993 1.00 47.77 O ATOM 340 CB PRO A1963 36.090 3.932 2.463 1.00 54.77 C ATOM 341 CG PRO A1963 36.429 2.749 3.338 1.00 54.26 C ATOM 342 CD PRO A1963 35.894 3.073 4.703 1.00 52.77 C ATOM 343 N LYS A1964 34.159 6.557 2.437 1.00 50.60 N ATOM 344 CA LYS A1964 32.815 7.140 2.219 1.00 51.39 C ATOM 345 C LYS A1964 31.893 6.141 1.602 1.00 52.71 C ATOM 346 O LYS A1964 32.337 5.278 0.827 1.00 54.17 O ATOM 347 CB LYS A1964 32.821 8.390 1.337 1.00 53.52 C ATOM 348 CG LYS A1964 33.867 9.369 1.801 1.00 55.10 C ATOM 349 CD LYS A1964 33.497 10.838 1.773 1.00 57.15 C ATOM 350 CE LYS A1964 34.564 11.577 2.578 1.00 57.68 C ATOM 351 NZ LYS A1964 34.711 13.035 2.325 1.00 61.84 N ATOM 352 HZ1 LYS A1964 34.956 13.189 1.326 1.00 0.00 H ATOM 353 HZ2 LYS A1964 33.814 13.515 2.541 1.00 0.00 H ATOM 354 HZ3 LYS A1964 35.465 13.417 2.931 1.00 0.00 H ATOM 355 H LYS A1964 34.958 6.938 1.891 1.00 0.00 H ATOM 356 N ILE A1965 30.619 6.249 1.978 1.00 51.35 N ATOM 357 CA ILE A1965 29.594 5.396 1.435 1.00 53.57 C ATOM 358 C ILE A1965 29.037 6.161 0.279 1.00 57.72 C ATOM 359 O ILE A1965 28.629 7.297 0.430 1.00 57.38 O ATOM 360 CB ILE A1965 28.455 5.116 2.434 1.00 51.11 C ATOM 361 CG1 ILE A1965 29.000 4.605 3.775 1.00 48.74 C ATOM 362 CG2 ILE A1965 27.464 4.123 1.860 1.00 53.09 C ATOM 363 CD1 ILE A1965 30.077 3.577 3.672 1.00 48.54 C ATOM 364 H ILE A1965 30.358 6.968 2.682 1.00 0.00 H ATOM 365 N THR A1966 29.004 5.550 -0.881 1.00 63.00 N ATOM 366 CA THR A1966 28.241 6.183 -1.961 1.00 71.93 C ATOM 367 C THR A1966 26.956 5.451 -2.346 1.00 76.41 C ATOM 368 O THR A1966 26.152 6.032 -3.048 1.00 84.55 O ATOM 369 CB THR A1966 29.148 6.557 -3.167 1.00 73.80 C ATOM 370 OG1 THR A1966 29.953 5.446 -3.536 1.00 71.72 O ATOM 371 CG2 THR A1966 30.092 7.702 -2.760 1.00 72.12 C ATOM 372 HG1 THR A1966 30.526 5.696 -4.304 1.00 0.00 H ATOM 373 H THR A1966 29.501 4.649 -1.029 1.00 0.00 H ATOM 374 N THR A1967 26.747 4.221 -1.864 1.00 78.67 N ATOM 375 CA THR A1967 25.436 3.524 -1.949 1.00 85.17 C ATOM 376 C THR A1967 24.601 3.709 -0.674 1.00 85.10 C ATOM 377 O THR A1967 24.916 3.111 0.379 1.00 82.41 O ATOM 378 CB THR A1967 25.609 1.997 -2.169 1.00 87.86 C ATOM 379 OG1 THR A1967 26.236 1.751 -3.437 1.00 93.38 O ATOM 380 CG2 THR A1967 24.254 1.250 -2.120 1.00 90.72 C ATOM 381 HG1 THR A1967 26.342 0.775 -3.568 1.00 0.00 H ATOM 382 H THR A1967 27.540 3.728 -1.407 1.00 0.00 H ATOM 383 N ILE A1968 23.529 4.502 -0.761 1.00 89.61 N ATOM 384 CA ILE A1968 22.587 4.620 0.366 1.00 89.10 C ATOM 385 C ILE A1968 21.934 3.216 0.477 1.00 91.27 C ATOM 386 O ILE A1968 21.262 2.772 -0.464 1.00 95.28 O ATOM 387 CB ILE A1968 21.515 5.736 0.177 1.00 92.02 C ATOM 388 CG1 ILE A1968 22.142 7.111 -0.086 1.00 91.72 C ATOM 389 CG2 ILE A1968 20.647 5.869 1.425 1.00 90.76 C ATOM 390 CD1 ILE A1968 21.149 8.152 -0.574 1.00 95.90 C ATOM 391 H ILE A1968 23.358 5.042 -1.633 1.00 0.00 H ATOM 392 N PRO A1969 22.134 2.515 1.618 1.00 86.80 N ATOM 393 CA PRO A1969 21.790 1.097 1.719 1.00 87.23 C ATOM 394 C PRO A1969 20.331 0.854 1.423 1.00 91.09 C ATOM 395 O PRO A1969 19.485 1.667 1.771 1.00 88.13 O ATOM 396 CB PRO A1969 22.063 0.774 3.189 1.00 83.13 C ATOM 397 CG PRO A1969 21.775 2.047 3.888 1.00 80.81 C ATOM 398 CD PRO A1969 22.291 3.114 2.955 1.00 82.07 C ATOM 399 N ASP A1970 20.050 -0.270 0.796 1.00 97.30 N ATOM 400 CA ASP A1970 18.706 -0.555 0.347 1.00104.45 C ATOM 401 C ASP A1970 17.797 -0.995 1.499 1.00104.38 C ATOM 402 O ASP A1970 16.580 -0.734 1.467 1.00105.62 O ATOM 403 CB ASP A1970 18.753 -1.621 -0.728 1.00109.78 C ATOM 404 CG ASP A1970 17.527 -1.618 -1.559 1.00117.32 C ATOM 405 OD1 ASP A1970 17.403 -0.710 -2.411 1.00118.91 O ATOM 406 OD2 ASP A1970 16.687 -2.511 -1.340 1.00121.92 O ATOM 407 H ASP A1970 20.806 -0.962 0.622 1.00 0.00 H ATOM 408 N GLY A1971 18.401 -1.650 2.499 1.00 97.55 N ATOM 409 CA GLY A1971 17.690 -2.183 3.655 1.00 95.03 C ATOM 410 C GLY A1971 18.419 -1.830 4.934 1.00 89.61 C ATOM 411 O GLY A1971 18.498 -0.645 5.284 1.00 87.09 O ATOM 412 H GLY A1971 19.431 -1.786 2.448 1.00 0.00 H ATOM 413 N ASP A1972 18.989 -2.852 5.592 1.00 86.00 N ATOM 414 CA ASP A1972 19.553 -2.746 6.944 1.00 79.92 C ATOM 415 C ASP A1972 21.075 -2.532 7.042 1.00 77.60 C ATOM 416 O ASP A1972 21.865 -3.143 6.316 1.00 81.34 O ATOM 417 CB ASP A1972 19.155 -3.978 7.780 1.00 80.66 C ATOM 418 CG ASP A1972 17.759 -3.846 8.390 1.00 82.87 C ATOM 419 OD1 ASP A1972 17.515 -2.890 9.160 1.00 77.10 O ATOM 420 OD2 ASP A1972 16.888 -4.694 8.084 1.00 90.07 O ATOM 421 H ASP A1972 19.034 -3.775 5.115 1.00 0.00 H ATOM 422 N TRP A1973 21.468 -1.692 7.998 1.00 74.05 N ATOM 423 CA TRP A1973 22.841 -1.220 8.141 1.00 72.57 C ATOM 424 C TRP A1973 23.502 -1.749 9.420 1.00 70.42 C ATOM 425 O TRP A1973 23.060 -1.490 10.541 1.00 69.26 O ATOM 426 CB TRP A1973 22.843 0.312 8.163 1.00 73.63 C ATOM 427 CG TRP A1973 24.175 0.912 8.386 1.00 73.17 C ATOM 428 CD1 TRP A1973 24.575 1.726 9.415 1.00 72.08 C ATOM 429 CD2 TRP A1973 25.298 0.726 7.562 1.00 74.22 C ATOM 430 NE1 TRP A1973 25.895 2.057 9.266 1.00 71.34 N ATOM 431 CE2 TRP A1973 26.361 1.448 8.132 1.00 73.94 C ATOM 432 CE3 TRP A1973 25.513 0.016 6.380 1.00 76.65 C ATOM 433 CZ2 TRP A1973 27.618 1.474 7.555 1.00 77.87 C ATOM 434 CZ3 TRP A1973 26.739 0.050 5.811 1.00 76.67 C ATOM 435 CH2 TRP A1973 27.783 0.770 6.385 1.00 77.75 C ATOM 436 HE1 TRP A1973 26.448 2.665 9.903 1.00 0.00 H ATOM 437 H TRP A1973 20.758 -1.355 8.679 1.00 0.00 H ATOM 438 N PHE A1974 24.573 -2.494 9.256 1.00 67.90 N ATOM 439 CA PHE A1974 25.373 -2.839 10.387 1.00 64.69 C ATOM 440 C PHE A1974 26.671 -2.077 10.271 1.00 62.65 C ATOM 441 O PHE A1974 27.345 -2.132 9.234 1.00 61.27 O ATOM 442 CB PHE A1974 25.531 -4.324 10.453 1.00 66.11 C ATOM 443 CG PHE A1974 24.232 -5.025 10.708 1.00 70.59 C ATOM 444 CD1 PHE A1974 23.731 -5.151 12.009 1.00 70.38 C ATOM 445 CD2 PHE A1974 23.472 -5.537 9.648 1.00 71.93 C ATOM 446 CE1 PHE A1974 22.517 -5.796 12.243 1.00 70.76 C ATOM 447 CE2 PHE A1974 22.271 -6.184 9.890 1.00 72.35 C ATOM 448 CZ PHE A1974 21.794 -6.309 11.189 1.00 72.04 C ATOM 449 H PHE A1974 24.836 -2.830 8.308 1.00 0.00 H ATOM 450 N CYS A1975 26.966 -1.329 11.339 1.00 62.16 N ATOM 451 CA CYS A1975 28.118 -0.449 11.418 1.00 62.79 C ATOM 452 C CYS A1975 29.372 -1.310 11.433 1.00 66.07 C ATOM 453 O CYS A1975 29.307 -2.501 11.754 1.00 67.56 O ATOM 454 CB CYS A1975 28.077 0.440 12.673 1.00 61.01 C ATOM 455 SG CYS A1975 28.655 -0.335 14.201 1.00 63.59 S ATOM 456 H CYS A1975 26.333 -1.381 12.162 1.00 0.00 H ATOM 457 N PRO A1976 30.516 -0.713 11.083 1.00 70.84 N ATOM 458 CA PRO A1976 31.782 -1.460 11.043 1.00 73.55 C ATOM 459 C PRO A1976 32.119 -2.184 12.362 1.00 70.81 C ATOM 460 O PRO A1976 32.606 -3.313 12.341 1.00 69.12 O ATOM 461 CB PRO A1976 32.824 -0.368 10.737 1.00 74.03 C ATOM 462 CG PRO A1976 32.047 0.821 10.246 1.00 72.30 C ATOM 463 CD PRO A1976 30.725 0.741 10.897 1.00 72.49 C ATOM 464 N ALA A1977 31.846 -1.530 13.489 1.00 70.88 N ATOM 465 CA ALA A1977 32.138 -2.104 14.809 1.00 74.61 C ATOM 466 C ALA A1977 31.319 -3.346 15.055 1.00 74.92 C ATOM 467 O ALA A1977 31.842 -4.330 15.564 1.00 75.48 O ATOM 468 CB ALA A1977 31.900 -1.094 15.926 1.00 74.53 C ATOM 469 H ALA A1977 31.414 -0.586 13.433 1.00 0.00 H ATOM 470 N CYS A1978 30.042 -3.291 14.684 1.00 74.10 N ATOM 471 CA CYS A1978 29.133 -4.423 14.890 1.00 78.42 C ATOM 472 C CYS A1978 29.527 -5.675 14.094 1.00 79.65 C ATOM 473 O CYS A1978 29.437 -6.796 14.603 1.00 82.50 O ATOM 474 CB CYS A1978 27.690 -4.005 14.601 1.00 77.18 C ATOM 475 SG CYS A1978 26.978 -3.086 15.987 1.00 78.50 S ATOM 476 H CYS A1978 29.680 -2.424 14.237 1.00 0.00 H ATOM 477 N ILE A1979 30.027 -5.459 12.879 1.00 79.00 N ATOM 478 CA ILE A1979 30.409 -6.539 11.967 1.00 80.87 C ATOM 479 C ILE A1979 31.606 -7.315 12.477 1.00 82.90 C ATOM 480 O ILE A1979 31.590 -8.539 12.433 1.00 83.13 O ATOM 481 CB ILE A1979 30.747 -5.999 10.561 1.00 82.26 C ATOM 482 CG1 ILE A1979 29.516 -5.326 9.910 1.00 83.68 C ATOM 483 CG2 ILE A1979 31.302 -7.109 9.659 1.00 86.16 C ATOM 484 CD1 ILE A1979 28.357 -6.265 9.589 1.00 87.67 C ATOM 485 H ILE A1979 30.152 -4.476 12.563 1.00 0.00 H ATOM 486 N ALA A1980 32.640 -6.603 12.939 1.00 83.76 N ATOM 487 CA ALA A1980 33.825 -7.245 13.540 1.00 87.81 C ATOM 488 C ALA A1980 33.533 -8.018 14.848 1.00 92.65 C ATOM 489 O ALA A1980 34.313 -8.896 15.227 1.00 94.90 O ATOM 490 CB ALA A1980 34.915 -6.216 13.762 1.00 87.89 C ATOM 491 H ALA A1980 32.608 -5.566 12.873 1.00 0.00 H ATOM 492 N LYS A1981 32.427 -7.685 15.526 1.00 95.01 N ATOM 493 CA LYS A1981 31.906 -8.496 16.639 1.00102.35 C ATOM 494 C LYS A1981 31.202 -9.743 16.101 1.00107.47 C ATOM 495 O LYS A1981 31.444 -10.865 16.565 1.00110.64 O ATOM 496 CB LYS A1981 30.896 -7.720 17.499 1.00100.95 C ATOM 497 CG LYS A1981 31.295 -6.303 17.855 1.00 96.23 C ATOM 498 CD LYS A1981 30.762 -5.893 19.212 1.00 97.23 C ATOM 499 CE LYS A1981 31.224 -4.494 19.576 1.00 96.88 C ATOM 500 NZ LYS A1981 30.611 -3.438 18.715 1.00 95.32 N ATOM 501 HZ1 LYS A1981 30.868 -3.609 17.722 1.00 0.00 H ATOM 502 HZ2 LYS A1981 29.576 -3.467 18.816 1.00 0.00 H ATOM 503 HZ3 LYS A1981 30.963 -2.505 19.010 1.00 0.00 H ATOM 504 H LYS A1981 31.916 -6.820 15.256 1.00 0.00 H ATOM 505 N ALA A1982 30.312 -9.514 15.132 1.00107.30 N ATOM 506 CA ALA A1982 29.511 -10.574 14.505 1.00110.19 C ATOM 507 C ALA A1982 30.335 -11.524 13.633 1.00112.29 C ATOM 508 O ALA A1982 29.903 -12.643 13.370 1.00116.73 O ATOM 509 CB ALA A1982 28.387 -9.961 13.682 1.00108.36 C ATOM 510 H ALA A1982 30.179 -8.536 14.805 1.00 0.00 H ATOM 511 N SER A1983 31.490 -11.056 13.157 1.00110.40 N ATOM 512 CA SER A1983 32.487 -11.908 12.504 1.00112.13 C ATOM 513 C SER A1983 33.204 -12.710 13.575 1.00114.21 C ATOM 514 O SER A1983 33.105 -13.932 13.600 1.00113.32 O ATOM 515 CB SER A1983 33.506 -11.067 11.709 1.00109.17 C ATOM 516 OG SER A1983 34.605 -11.854 11.269 1.00109.77 O ATOM 517 OXT SER A1983 33.894 -12.140 14.427 1.00115.93 O ATOM 518 HG SER A1983 35.237 -11.283 10.764 1.00 0.00 H ATOM 519 H SER A1983 31.692 -10.040 13.254 1.00 0.00 H TER 520 SER A1983 HETATM 521 ZN ZN A 1 28.456 13.227 10.192 1.00 43.53 ZN HETATM 522 ZN ZN A 2 26.683 -0.872 15.307 1.00 66.08 ZN HETATM 523 C4 D A 3 18.748 4.107 5.410 1.00 0.05 C HETATM 524 C5 D A 3 19.262 5.373 5.776 1.00 -0.05 C HETATM 525 C6 D A 3 19.058 6.495 4.976 1.00 -0.06 C HETATM 526 C1 D A 3 18.340 6.375 3.783 1.00 0.02 C HETATM 527 N3 D A 3 18.137 7.424 2.994 1.00 -0.34 N HETATM 528 H10 D A 3 17.605 7.315 2.119 1.00 0.17 H HETATM 529 H11 D A 3 18.511 8.347 3.257 1.00 0.17 H HETATM 530 C2 D A 3 17.836 5.139 3.403 1.00 -0.06 C HETATM 531 C3 D A 3 18.031 4.020 4.211 1.00 -0.05 C HETATM 532 H9 D A 3 17.620 3.065 3.905 1.00 0.05 H HETATM 533 H12 D A 3 17.288 5.043 2.473 1.00 0.05 H HETATM 534 H2 D A 3 19.455 7.458 5.278 1.00 0.05 H HETATM 535 H1 D A 3 19.826 5.472 6.697 1.00 0.05 H HETATM 536 N1 D A 3 18.866 2.946 6.102 1.00 -0.24 N HETATM 537 C7 D A 3 19.341 2.849 7.378 1.00 0.25 C HETATM 538 C8 D A 3 19.328 1.398 7.923 1.00 0.06 C HETATM 539 N2 D A 3 19.190 1.370 9.394 1.00 0.24 N HETATM 540 H6 D A 3 19.185 0.414 9.713 1.00 0.20 H HETATM 541 H7 D A 3 18.326 1.817 9.659 1.00 0.20 H HETATM 542 H8 D A 3 19.964 1.860 9.813 1.00 0.20 H HETATM 543 H3 D A 3 20.270 0.903 7.644 1.00 0.11 H HETATM 544 H4 D A 3 18.482 0.856 7.475 1.00 0.11 H HETATM 545 O1 D A 3 19.743 3.770 8.100 1.00 -0.38 O HETATM 546 H5 D A 3 18.585 2.102 5.645 1.00 0.22 H CONECT 1 2 9 10 11 CONECT 9 1 CONECT 10 1 CONECT 11 1 CONECT 75 74 521 CONECT 103 102 521 CONECT 221 220 522 CONECT 242 241 522 CONECT 284 283 286 521 CONECT 317 316 521 CONECT 455 454 522 CONECT 475 474 522 CONECT 521 75 103 284 317 CONECT 522 221 242 455 475 CONECT 523 524 531 536 CONECT 524 523 525 535 CONECT 525 524 526 534 CONECT 526 525 527 530 CONECT 527 526 528 529 CONECT 528 527 CONECT 529 527 CONECT 530 526 531 533 CONECT 531 523 530 532 CONECT 532 531 CONECT 533 530 CONECT 534 525 CONECT 535 524 CONECT 536 523 537 546 CONECT 537 536 538 545 CONECT 538 537 539 543 544 CONECT 539 538 540 541 542 CONECT 540 539 CONECT 541 539 CONECT 542 539 CONECT 543 538 CONECT 544 538 CONECT 545 537 CONECT 546 536 MASTER 0 0 0 0 0 0 0 0 545 1 38 5 END
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Structure:
Ligand 2D
Ligand 3D
Protein
Pocket-Ligand
Protein-Ligand
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Related entries of code: 6fi1
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
6fhq
RCSB PDB
PDBbind
58aa, >6FHQ_1|Chains... *
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
6fap
RCSB PDB
PDBbind
D3H
Entry Information
PDB ID
6fi1
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
BAZ2B PHD
Ligand Name
D3H
EC.Number
E.C.-.-.-.-
Resolution
2.7(Å)
Affinity (Kd/Ki/IC50)
Kd=7.1mM
Release Year
2018
Protein/NA Sequence
Check fasta file
Primary Reference
(2018) ACS Chem. Biol. Vol. 13: pp. 915-921
Ligand Properties
Formula
C
8
H
1
2
N
3
O
Molecular Weight
166.200
Exact Mass
166.098
No. of atoms
24
No. of bonds
24
Polar Surface Area
82.76
LOGP Value
-0.49 (
Computed with XLOGP3
)
0.10 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 1
No. of Rotatable Bonds: 3
No. of Nitrogen and Oxygen Atoms: 4
No. of Rings: 1
Canonical SMILES
[NH3+]CC(=O)Nc1ccc(cc1)N
InChI String
InChI=1S/C8H11N3O/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5,9-10H2,(H,11,12)/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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times since Nov 2007.
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