Browse entries in the PDBbind-CN Database
HEADER 5Y20_COMPLEX COMPND 5Y20_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 52 ASP THR LEU CYS GLY SER CYS GLY GLY ASN TYR THR ASN SEQRES 2 A 52 ASP GLU PHE TRP ILE CYS CYS ASP VAL CYS GLU ARG TRP SEQRES 3 A 52 TYR HIS GLY LYS CYS VAL LYS ILE THR PRO ALA LYS ALA SEQRES 4 A 52 GLU SER ILE LYS GLN TYR LYS CYS PRO SER CYS CYS THR HET ZN A 1 1 HET ZN A 2 1 HET ALA A 83 123 ATOM 1 N ASP A 4 28.174 -7.974 1.264 1.00 55.46 N ATOM 2 CA ASP A 4 27.664 -7.036 2.260 1.00 60.65 C ATOM 3 C ASP A 4 26.147 -6.903 2.132 1.00 51.13 C ATOM 4 O ASP A 4 25.544 -7.518 1.255 1.00 46.37 O ATOM 5 CB ASP A 4 28.343 -5.667 2.108 1.00 62.87 C ATOM 6 CG ASP A 4 28.635 -4.999 3.450 1.00 58.18 C ATOM 7 OD1 ASP A 4 27.753 -5.023 4.343 1.00 60.00 O ATOM 8 OD2 ASP A 4 29.752 -4.456 3.615 1.00 58.70 O ATOM 9 HN3 ASP A 4 27.941 -7.627 0.312 1.00 0.00 H ATOM 10 HN2 ASP A 4 27.736 -8.906 1.411 1.00 0.00 H ATOM 11 HN1 ASP A 4 29.206 -8.055 1.362 1.00 0.00 H ATOM 12 N THR A 5 25.537 -6.105 3.008 1.00 45.50 N ATOM 13 CA THR A 5 24.092 -5.881 2.971 1.00 39.61 C ATOM 14 C THR A 5 23.718 -5.041 1.751 1.00 37.70 C ATOM 15 O THR A 5 24.472 -4.152 1.336 1.00 34.95 O ATOM 16 CB THR A 5 23.587 -5.183 4.246 1.00 38.30 C ATOM 17 OG1 THR A 5 24.274 -5.715 5.388 1.00 42.45 O ATOM 18 CG2 THR A 5 22.082 -5.381 4.417 1.00 30.49 C ATOM 19 HG1 THR A 5 23.948 -5.265 6.207 1.00 0.00 H ATOM 20 H THR A 5 26.104 -5.628 3.738 1.00 0.00 H ATOM 21 N LEU A 6 22.569 -5.349 1.159 1.00 31.36 N ATOM 22 CA LEU A 6 22.110 -4.630 -0.018 1.00 29.54 C ATOM 23 C LEU A 6 20.800 -3.939 0.291 1.00 27.94 C ATOM 24 O LEU A 6 19.958 -4.478 1.000 1.00 29.59 O ATOM 25 CB LEU A 6 21.933 -5.562 -1.219 1.00 23.95 C ATOM 26 CG LEU A 6 23.169 -6.167 -1.876 1.00 27.41 C ATOM 27 CD1 LEU A 6 22.741 -6.934 -3.113 1.00 24.55 C ATOM 28 CD2 LEU A 6 24.206 -5.090 -2.235 1.00 26.82 C ATOM 29 H LEU A 6 21.987 -6.119 1.545 1.00 0.00 H ATOM 30 N CYS A 7 20.644 -2.739 -0.249 1.00 26.95 N ATOM 31 CA CYS A 7 19.461 -1.945 -0.022 1.00 21.17 C ATOM 32 C CYS A 7 18.231 -2.664 -0.537 1.00 23.11 C ATOM 33 O CYS A 7 18.181 -3.068 -1.698 1.00 22.85 O ATOM 34 CB CYS A 7 19.614 -0.582 -0.694 1.00 22.79 C ATOM 35 SG CYS A 7 18.169 0.476 -0.580 1.00 23.25 S ATOM 36 H CYS A 7 21.398 -2.358 -0.855 1.00 0.00 H ATOM 37 N GLY A 8 17.231 -2.803 0.326 1.00 20.02 N ATOM 38 CA GLY A 8 15.987 -3.431 -0.049 1.00 22.57 C ATOM 39 C GLY A 8 15.286 -2.713 -1.191 1.00 24.14 C ATOM 40 O GLY A 8 14.336 -3.228 -1.763 1.00 24.17 O ATOM 41 H GLY A 8 17.348 -2.450 1.297 1.00 0.00 H ATOM 42 N SER A 9 15.756 -1.521 -1.529 1.00 25.65 N ATOM 43 CA SER A 9 15.088 -0.707 -2.527 1.00 24.46 C ATOM 44 C SER A 9 15.809 -0.716 -3.870 1.00 27.30 C ATOM 45 O SER A 9 15.222 -1.066 -4.894 1.00 27.11 O ATOM 46 CB SER A 9 14.956 0.726 -2.026 1.00 24.29 C ATOM 47 OG SER A 9 14.149 1.483 -2.899 1.00 29.16 O ATOM 48 HG SER A 9 14.075 2.409 -2.558 1.00 0.00 H ATOM 49 H SER A 9 16.618 -1.163 -1.071 1.00 0.00 H ATOM 50 N CYS A 10 17.079 -0.326 -3.865 1.00 25.57 N ATOM 51 CA CYS A 10 17.822 -0.163 -5.115 1.00 24.02 C ATOM 52 C CYS A 10 18.840 -1.271 -5.350 1.00 23.92 C ATOM 53 O CYS A 10 19.456 -1.339 -6.401 1.00 27.53 O ATOM 54 CB CYS A 10 18.541 1.186 -5.130 1.00 21.53 C ATOM 55 SG CYS A 10 19.821 1.332 -3.871 1.00 23.49 S ATOM 56 H CYS A 10 17.552 -0.134 -2.959 1.00 0.00 H ATOM 57 N GLY A 11 19.037 -2.133 -4.368 1.00 22.35 N ATOM 58 CA GLY A 11 20.058 -3.152 -4.492 1.00 22.65 C ATOM 59 C GLY A 11 21.470 -2.646 -4.254 1.00 24.38 C ATOM 60 O GLY A 11 22.408 -3.417 -4.345 1.00 27.23 O ATOM 61 H GLY A 11 18.458 -2.079 -3.506 1.00 0.00 H ATOM 62 N GLY A 12 21.627 -1.360 -3.943 1.00 24.76 N ATOM 63 CA GLY A 12 22.943 -0.786 -3.702 1.00 21.62 C ATOM 64 C GLY A 12 23.625 -1.258 -2.424 1.00 25.07 C ATOM 65 O GLY A 12 22.956 -1.653 -1.467 1.00 23.05 O ATOM 66 H GLY A 12 20.788 -0.750 -3.871 1.00 0.00 H ATOM 67 N ASN A 13 24.959 -1.207 -2.420 1.00 24.99 N ATOM 68 CA ASN A 13 25.789 -1.690 -1.310 1.00 22.16 C ATOM 69 C ASN A 13 25.822 -0.762 -0.130 1.00 25.51 C ATOM 70 O ASN A 13 25.745 0.456 -0.298 1.00 26.90 O ATOM 71 CB ASN A 13 27.236 -1.887 -1.750 1.00 22.15 C ATOM 72 CG ASN A 13 27.355 -2.696 -2.998 1.00 21.95 C ATOM 73 OD1 ASN A 13 27.181 -2.185 -4.102 1.00 27.55 O ATOM 74 ND2 ASN A 13 27.659 -3.969 -2.841 1.00 22.63 N ATOM 75 HD22 ASN A 13 27.797 -4.357 -1.886 1.00 0.00 H ATOM 76 HD21 ASN A 13 27.761 -4.586 -3.672 1.00 0.00 H ATOM 77 H ASN A 13 25.437 -0.802 -3.250 1.00 0.00 H ATOM 78 N TYR A 14 25.993 -1.329 1.060 1.00 25.49 N ATOM 79 CA TYR A 14 26.162 -0.500 2.232 1.00 25.65 C ATOM 80 C TYR A 14 27.511 0.194 2.172 1.00 23.80 C ATOM 81 O TYR A 14 28.525 -0.441 1.913 1.00 23.83 O ATOM 82 CB TYR A 14 26.046 -1.309 3.538 1.00 29.15 C ATOM 83 CG TYR A 14 26.469 -0.462 4.713 1.00 26.53 C ATOM 84 CD1 TYR A 14 27.673 -0.685 5.369 1.00 25.05 C ATOM 85 CD2 TYR A 14 25.700 0.623 5.107 1.00 24.72 C ATOM 86 CE1 TYR A 14 28.073 0.129 6.419 1.00 24.55 C ATOM 87 CE2 TYR A 14 26.090 1.439 6.141 1.00 23.61 C ATOM 88 CZ TYR A 14 27.274 1.195 6.796 1.00 25.77 C ATOM 89 OH TYR A 14 27.643 2.026 7.834 1.00 25.78 O ATOM 90 HH TYR A 14 27.729 2.953 7.498 1.00 0.00 H ATOM 91 H TYR A 14 26.005 -2.365 1.148 1.00 0.00 H ATOM 92 N THR A 15 27.512 1.504 2.403 1.00 24.46 N ATOM 93 CA THR A 15 28.745 2.255 2.628 1.00 25.61 C ATOM 94 C THR A 15 28.528 3.213 3.807 1.00 28.31 C ATOM 95 O THR A 15 27.449 3.783 3.937 1.00 28.03 O ATOM 96 CB THR A 15 29.185 3.051 1.384 1.00 24.64 C ATOM 97 OG1 THR A 15 28.123 3.928 0.968 1.00 24.98 O ATOM 98 CG2 THR A 15 29.548 2.107 0.241 1.00 24.73 C ATOM 99 HG1 THR A 15 27.910 4.557 1.702 1.00 0.00 H ATOM 100 H THR A 15 26.604 2.011 2.424 1.00 0.00 H ATOM 101 N ASN A 16 29.542 3.412 4.652 1.00 26.58 N ATOM 102 CA ASN A 16 29.329 4.173 5.873 1.00 29.08 C ATOM 103 C ASN A 16 29.305 5.692 5.677 1.00 31.34 C ATOM 104 O ASN A 16 29.306 6.449 6.657 1.00 33.54 O ATOM 105 CB ASN A 16 30.369 3.793 6.939 1.00 33.09 C ATOM 106 CG ASN A 16 31.791 4.150 6.553 1.00 33.78 C ATOM 107 OD1 ASN A 16 32.036 5.014 5.724 1.00 40.11 O ATOM 108 ND2 ASN A 16 32.743 3.481 7.175 1.00 42.17 N ATOM 109 HD22 ASN A 16 32.495 2.753 7.875 1.00 0.00 H ATOM 110 HD21 ASN A 16 33.742 3.682 6.966 1.00 0.00 H ATOM 111 H ASN A 16 30.483 3.024 4.438 1.00 0.00 H ATOM 112 N ASP A 17 29.268 6.134 4.423 1.00 29.68 N ATOM 113 CA ASP A 17 29.056 7.547 4.125 1.00 28.31 C ATOM 114 C ASP A 17 27.585 7.814 3.793 1.00 29.73 C ATOM 115 O ASP A 17 27.212 8.927 3.416 1.00 31.42 O ATOM 116 CB ASP A 17 29.945 8.002 2.973 1.00 29.71 C ATOM 117 CG ASP A 17 29.778 7.144 1.735 1.00 32.07 C ATOM 118 OD1 ASP A 17 28.943 6.221 1.764 1.00 29.17 O ATOM 119 OD2 ASP A 17 30.485 7.388 0.729 1.00 38.37 O ATOM 120 H ASP A 17 29.392 5.460 3.640 1.00 0.00 H ATOM 121 N GLU A 18 26.760 6.780 3.930 1.00 25.07 N ATOM 122 CA GLU A 18 25.322 6.908 3.732 1.00 24.50 C ATOM 123 C GLU A 18 24.534 6.540 4.986 1.00 27.45 C ATOM 124 O GLU A 18 24.896 5.610 5.718 1.00 27.29 O ATOM 125 CB GLU A 18 24.855 6.030 2.574 1.00 22.73 C ATOM 126 CG GLU A 18 25.156 6.606 1.215 1.00 24.50 C ATOM 127 CD GLU A 18 24.323 7.830 0.898 1.00 23.55 C ATOM 128 OE1 GLU A 18 23.309 8.092 1.582 1.00 23.89 O ATOM 129 OE2 GLU A 18 24.686 8.535 -0.054 1.00 26.75 O ATOM 130 H GLU A 18 27.153 5.852 4.186 1.00 0.00 H ATOM 131 N PHE A 19 23.449 7.270 5.219 1.00 25.64 N ATOM 132 CA PHE A 19 22.529 6.945 6.301 1.00 24.95 C ATOM 133 C PHE A 19 21.603 5.825 5.856 1.00 24.39 C ATOM 134 O PHE A 19 20.978 5.904 4.802 1.00 24.59 O ATOM 135 CB PHE A 19 21.728 8.181 6.727 1.00 22.58 C ATOM 136 CG PHE A 19 20.563 7.879 7.635 1.00 24.92 C ATOM 137 CD1 PHE A 19 20.769 7.529 8.957 1.00 23.57 C ATOM 138 CD2 PHE A 19 19.259 7.966 7.166 1.00 23.50 C ATOM 139 CE1 PHE A 19 19.691 7.250 9.801 1.00 24.65 C ATOM 140 CE2 PHE A 19 18.184 7.693 7.998 1.00 24.06 C ATOM 141 CZ PHE A 19 18.400 7.339 9.324 1.00 23.60 C ATOM 142 H PHE A 19 23.252 8.093 4.615 1.00 0.00 H ATOM 143 N TRP A 20 21.541 4.779 6.675 1.00 27.09 N ATOM 144 CA TRP A 20 20.697 3.617 6.451 1.00 23.06 C ATOM 145 C TRP A 20 19.727 3.432 7.606 1.00 24.81 C ATOM 146 O TRP A 20 20.041 3.751 8.756 1.00 23.00 O ATOM 147 CB TRP A 20 21.539 2.350 6.302 1.00 22.49 C ATOM 148 CG TRP A 20 22.214 2.213 4.996 1.00 23.08 C ATOM 149 CD1 TRP A 20 23.149 3.046 4.463 1.00 21.70 C ATOM 150 CD2 TRP A 20 22.033 1.149 4.056 1.00 22.69 C ATOM 151 NE1 TRP A 20 23.551 2.578 3.232 1.00 23.76 N ATOM 152 CE2 TRP A 20 22.875 1.417 2.957 1.00 23.55 C ATOM 153 CE3 TRP A 20 21.227 0.004 4.031 1.00 21.00 C ATOM 154 CZ2 TRP A 20 22.930 0.584 1.839 1.00 21.73 C ATOM 155 CZ3 TRP A 20 21.282 -0.822 2.925 1.00 22.88 C ATOM 156 CH2 TRP A 20 22.137 -0.533 1.844 1.00 23.41 C ATOM 157 HE1 TRP A 20 24.253 3.031 2.612 1.00 0.00 H ATOM 158 H TRP A 20 22.134 4.793 7.529 1.00 0.00 H ATOM 159 N ILE A 21 18.567 2.869 7.297 1.00 22.92 N ATOM 160 CA ILE A 21 17.544 2.643 8.289 1.00 21.93 C ATOM 161 C ILE A 21 16.877 1.293 8.046 1.00 22.71 C ATOM 162 O ILE A 21 16.788 0.835 6.921 1.00 23.91 O ATOM 163 CB ILE A 21 16.514 3.781 8.270 1.00 23.90 C ATOM 164 CG1 ILE A 21 15.504 3.618 9.412 1.00 23.89 C ATOM 165 CG2 ILE A 21 15.838 3.859 6.922 1.00 21.64 C ATOM 166 CD1 ILE A 21 14.567 4.795 9.563 1.00 23.23 C ATOM 167 H ILE A 21 18.390 2.583 6.313 1.00 0.00 H ATOM 168 N CYS A 22 16.430 0.647 9.115 1.00 24.93 N ATOM 169 CA CYS A 22 15.878 -0.696 9.039 1.00 21.65 C ATOM 170 C CYS A 22 14.388 -0.682 9.349 1.00 23.15 C ATOM 171 O CYS A 22 13.944 0.051 10.227 1.00 23.42 O ATOM 172 CB CYS A 22 16.623 -1.611 10.016 1.00 23.45 C ATOM 173 SG CYS A 22 16.173 -3.360 10.019 1.00 23.90 S ATOM 174 H CYS A 22 16.476 1.118 10.041 1.00 0.00 H ATOM 175 N CYS A 23 13.619 -1.504 8.641 1.00 24.62 N ATOM 176 CA CYS A 23 12.180 -1.583 8.875 1.00 24.75 C ATOM 177 C CYS A 23 11.895 -2.486 10.068 1.00 27.90 C ATOM 178 O CYS A 23 12.368 -3.616 10.118 1.00 28.54 O ATOM 179 CB CYS A 23 11.446 -2.092 7.628 1.00 23.47 C ATOM 180 SG CYS A 23 9.650 -2.320 7.832 1.00 29.45 S ATOM 181 H CYS A 23 14.050 -2.102 7.907 1.00 0.00 H ATOM 182 N ASP A 24 11.123 -1.984 11.026 1.00 24.83 N ATOM 183 CA ASP A 24 10.814 -2.737 12.235 1.00 24.25 C ATOM 184 C ASP A 24 9.809 -3.866 12.000 1.00 28.59 C ATOM 185 O ASP A 24 9.647 -4.728 12.856 1.00 29.85 O ATOM 186 CB ASP A 24 10.285 -1.796 13.317 1.00 25.89 C ATOM 187 CG ASP A 24 11.366 -0.903 13.883 1.00 27.63 C ATOM 188 OD1 ASP A 24 12.520 -1.363 13.975 1.00 28.32 O ATOM 189 OD2 ASP A 24 11.072 0.256 14.231 1.00 31.23 O ATOM 190 H ASP A 24 10.729 -1.029 10.910 1.00 0.00 H ATOM 191 N VAL A 25 9.141 -3.848 10.847 1.00 27.20 N ATOM 192 CA VAL A 25 8.213 -4.905 10.448 1.00 25.63 C ATOM 193 C VAL A 25 8.873 -5.999 9.593 1.00 29.68 C ATOM 194 O VAL A 25 8.891 -7.163 9.992 1.00 29.33 O ATOM 195 CB VAL A 25 7.011 -4.341 9.642 1.00 27.46 C ATOM 196 CG1 VAL A 25 5.975 -5.426 9.413 1.00 22.00 C ATOM 197 CG2 VAL A 25 6.386 -3.160 10.357 1.00 25.81 C ATOM 198 H VAL A 25 9.286 -3.046 10.202 1.00 0.00 H ATOM 199 N CYS A 26 9.398 -5.643 8.413 1.00 29.36 N ATOM 200 CA CYS A 26 10.002 -6.655 7.522 1.00 27.93 C ATOM 201 C CYS A 26 11.513 -6.830 7.697 1.00 28.82 C ATOM 202 O CYS A 26 12.100 -7.747 7.118 1.00 27.44 O ATOM 203 CB CYS A 26 9.709 -6.332 6.052 1.00 27.59 C ATOM 204 SG CYS A 26 10.586 -4.900 5.379 1.00 27.53 S ATOM 205 H CYS A 26 9.380 -4.645 8.121 1.00 0.00 H ATOM 206 N GLU A 27 12.126 -5.948 8.491 1.00 30.84 N ATOM 207 CA GLU A 27 13.569 -5.962 8.794 1.00 28.83 C ATOM 208 C GLU A 27 14.523 -5.894 7.604 1.00 25.37 C ATOM 209 O GLU A 27 15.684 -6.281 7.708 1.00 25.43 O ATOM 210 CB GLU A 27 13.900 -7.181 9.636 1.00 29.51 C ATOM 211 CG GLU A 27 13.364 -7.016 11.040 1.00 39.61 C ATOM 212 CD GLU A 27 14.046 -7.903 12.030 1.00 40.32 C ATOM 213 OE1 GLU A 27 14.774 -8.818 11.592 1.00 44.13 O ATOM 214 OE2 GLU A 27 13.853 -7.678 13.242 1.00 43.58 O ATOM 215 H GLU A 27 11.547 -5.201 8.925 1.00 0.00 H ATOM 216 N ARG A 28 14.044 -5.382 6.481 1.00 24.82 N ATOM 217 CA ARG A 28 14.946 -5.053 5.392 1.00 24.12 C ATOM 218 C ARG A 28 15.728 -3.810 5.766 1.00 24.08 C ATOM 219 O ARG A 28 15.211 -2.935 6.464 1.00 24.10 O ATOM 220 CB ARG A 28 14.186 -4.816 4.085 1.00 27.21 C ATOM 221 CG ARG A 28 13.632 -6.063 3.423 1.00 27.76 C ATOM 222 CD ARG A 28 12.993 -5.690 2.087 1.00 33.45 C ATOM 223 NE ARG A 28 12.298 -6.814 1.475 1.00 36.97 N ATOM 224 CZ ARG A 28 11.021 -7.106 1.703 1.00 42.07 C ATOM 225 NH1 ARG A 28 10.461 -8.155 1.107 1.00 39.54 N ATOM 226 NH2 ARG A 28 10.303 -6.344 2.525 1.00 36.06 N ATOM 227 HE ARG A 28 12.831 -7.423 0.822 1.00 0.00 H ATOM 228 HH12 ARG A 28 9.462 -8.383 1.286 1.00 0.00 H ATOM 229 HH11 ARG A 28 11.022 -8.747 0.462 1.00 0.00 H ATOM 230 HH22 ARG A 28 9.304 -6.571 2.705 1.00 0.00 H ATOM 231 HH21 ARG A 28 10.741 -5.522 2.988 1.00 0.00 H ATOM 232 H ARG A 28 13.022 -5.216 6.379 1.00 0.00 H ATOM 233 N TRP A 29 16.971 -3.734 5.307 1.00 24.00 N ATOM 234 CA TRP A 29 17.776 -2.528 5.465 1.00 23.41 C ATOM 235 C TRP A 29 17.688 -1.659 4.217 1.00 25.38 C ATOM 236 O TRP A 29 17.677 -2.174 3.100 1.00 25.37 O ATOM 237 CB TRP A 29 19.227 -2.886 5.764 1.00 19.37 C ATOM 238 CG TRP A 29 19.481 -3.105 7.221 1.00 23.79 C ATOM 239 CD1 TRP A 29 19.564 -4.308 7.882 1.00 21.30 C ATOM 240 CD2 TRP A 29 19.665 -2.091 8.214 1.00 22.72 C ATOM 241 NE1 TRP A 29 19.799 -4.091 9.221 1.00 19.81 N ATOM 242 CE2 TRP A 29 19.860 -2.742 9.448 1.00 20.96 C ATOM 243 CE3 TRP A 29 19.690 -0.691 8.176 1.00 22.60 C ATOM 244 CZ2 TRP A 29 20.077 -2.042 10.625 1.00 20.33 C ATOM 245 CZ3 TRP A 29 19.904 0.000 9.345 1.00 19.70 C ATOM 246 CH2 TRP A 29 20.097 -0.674 10.553 1.00 21.58 C ATOM 247 HE1 TRP A 29 19.912 -4.831 9.943 1.00 0.00 H ATOM 248 H TRP A 29 17.382 -4.557 4.821 1.00 0.00 H ATOM 249 N TYR A 30 17.632 -0.343 4.409 1.00 25.03 N ATOM 250 CA TYR A 30 17.455 0.592 3.298 1.00 23.46 C ATOM 251 C TYR A 30 18.397 1.788 3.359 1.00 24.86 C ATOM 252 O TYR A 30 18.736 2.244 4.446 1.00 24.70 O ATOM 253 CB TYR A 30 16.035 1.140 3.278 1.00 22.88 C ATOM 254 CG TYR A 30 14.916 0.159 3.018 1.00 26.28 C ATOM 255 CD1 TYR A 30 14.526 -0.144 1.726 1.00 25.32 C ATOM 256 CD2 TYR A 30 14.206 -0.417 4.069 1.00 25.62 C ATOM 257 CE1 TYR A 30 13.482 -1.016 1.481 1.00 23.90 C ATOM 258 CE2 TYR A 30 13.165 -1.284 3.830 1.00 24.24 C ATOM 259 CZ TYR A 30 12.803 -1.575 2.532 1.00 25.33 C ATOM 260 OH TYR A 30 11.756 -2.437 2.276 1.00 26.53 O ATOM 261 HH TYR A 30 10.927 -2.075 2.677 1.00 0.00 H ATOM 262 H TYR A 30 17.716 0.031 5.376 1.00 0.00 H ATOM 263 N HIS A 31 18.798 2.308 2.199 1.00 23.06 N ATOM 264 CA HIS A 31 19.298 3.680 2.125 1.00 23.34 C ATOM 265 C HIS A 31 18.228 4.576 2.702 1.00 22.95 C ATOM 266 O HIS A 31 17.060 4.432 2.344 1.00 24.00 O ATOM 267 CB HIS A 31 19.572 4.131 0.687 1.00 24.12 C ATOM 268 CG HIS A 31 20.839 3.606 0.097 1.00 22.85 C ATOM 269 ND1 HIS A 31 20.856 2.803 -1.025 1.00 21.97 N ATOM 270 CD2 HIS A 31 22.134 3.810 0.434 1.00 23.08 C ATOM 271 CE1 HIS A 31 22.107 2.519 -1.341 1.00 21.84 C ATOM 272 NE2 HIS A 31 22.902 3.118 -0.471 1.00 24.13 N ATOM 273 H HIS A 31 18.755 1.730 1.335 1.00 0.00 H ATOM 274 N GLY A 32 18.602 5.496 3.583 1.00 21.79 N ATOM 275 CA GLY A 32 17.668 6.517 4.023 1.00 22.97 C ATOM 276 C GLY A 32 17.136 7.293 2.819 1.00 23.99 C ATOM 277 O GLY A 32 15.972 7.686 2.770 1.00 24.79 O ATOM 278 H GLY A 32 19.571 5.485 3.961 1.00 0.00 H ATOM 279 N LYS A 33 17.997 7.495 1.830 1.00 21.19 N ATOM 280 CA LYS A 33 17.622 8.248 0.641 1.00 23.05 C ATOM 281 C LYS A 33 16.579 7.524 -0.205 1.00 25.75 C ATOM 282 O LYS A 33 15.728 8.162 -0.823 1.00 26.39 O ATOM 283 CB LYS A 33 18.852 8.539 -0.203 1.00 21.23 C ATOM 284 CG LYS A 33 19.741 9.603 0.365 1.00 19.29 C ATOM 285 CD LYS A 33 21.007 9.738 -0.472 1.00 22.82 C ATOM 286 CE LYS A 33 21.881 10.853 0.067 1.00 25.73 C ATOM 287 NZ LYS A 33 23.223 10.837 -0.543 1.00 27.62 N ATOM 288 HZ1 LYS A 33 23.686 9.929 -0.336 1.00 0.00 H ATOM 289 HZ2 LYS A 33 23.136 10.957 -1.572 1.00 0.00 H ATOM 290 HZ3 LYS A 33 23.791 11.614 -0.149 1.00 0.00 H ATOM 291 H LYS A 33 18.959 7.108 1.905 1.00 0.00 H ATOM 292 N CYS A 34 16.641 6.196 -0.239 1.00 24.06 N ATOM 293 CA CYS A 34 15.681 5.448 -1.039 1.00 24.79 C ATOM 294 C CYS A 34 14.287 5.473 -0.426 1.00 28.39 C ATOM 295 O CYS A 34 13.300 5.637 -1.147 1.00 27.87 O ATOM 296 CB CYS A 34 16.141 4.012 -1.232 1.00 23.56 C ATOM 297 SG CYS A 34 17.528 3.915 -2.336 1.00 23.45 S ATOM 298 H CYS A 34 17.372 5.694 0.304 1.00 0.00 H ATOM 299 N VAL A 35 14.199 5.319 0.893 1.00 26.25 N ATOM 300 CA VAL A 35 12.898 5.350 1.553 1.00 25.39 C ATOM 301 C VAL A 35 12.547 6.749 2.069 1.00 27.15 C ATOM 302 O VAL A 35 11.504 6.939 2.692 1.00 27.08 O ATOM 303 CB VAL A 35 12.830 4.335 2.707 1.00 24.83 C ATOM 304 CG1 VAL A 35 12.902 2.912 2.155 1.00 24.96 C ATOM 305 CG2 VAL A 35 13.943 4.585 3.722 1.00 22.91 C ATOM 306 H VAL A 35 15.062 5.176 1.456 1.00 0.00 H ATOM 307 N LYS A 36 13.419 7.718 1.798 1.00 26.49 N ATOM 308 CA LYS A 36 13.136 9.131 2.060 1.00 28.75 C ATOM 309 C LYS A 36 13.000 9.437 3.549 1.00 29.18 C ATOM 310 O LYS A 36 12.056 10.113 3.980 1.00 28.97 O ATOM 311 CB LYS A 36 11.869 9.574 1.310 1.00 29.82 C ATOM 312 CG LYS A 36 11.946 9.393 -0.198 1.00 28.32 C ATOM 313 CD LYS A 36 13.102 10.203 -0.770 1.00 32.27 C ATOM 314 CE LYS A 36 13.253 10.014 -2.272 1.00 34.69 C ATOM 315 NZ LYS A 36 13.358 8.583 -2.659 1.00 35.40 N ATOM 316 HZ1 LYS A 36 14.189 8.160 -2.198 1.00 0.00 H ATOM 317 HZ2 LYS A 36 12.499 8.080 -2.357 1.00 0.00 H ATOM 318 HZ3 LYS A 36 13.459 8.511 -3.692 1.00 0.00 H ATOM 319 H LYS A 36 14.338 7.461 1.384 1.00 0.00 H ATOM 320 N ILE A 37 13.953 8.929 4.326 1.00 28.22 N ATOM 321 CA ILE A 37 14.056 9.244 5.747 1.00 24.71 C ATOM 322 C ILE A 37 15.436 9.833 6.028 1.00 26.57 C ATOM 323 O ILE A 37 16.447 9.196 5.750 1.00 27.21 O ATOM 324 CB ILE A 37 13.841 8.001 6.627 1.00 25.36 C ATOM 325 CG1 ILE A 37 12.449 7.400 6.399 1.00 27.39 C ATOM 326 CG2 ILE A 37 14.037 8.344 8.085 1.00 25.87 C ATOM 327 CD1 ILE A 37 11.306 8.298 6.803 1.00 26.27 C ATOM 328 H ILE A 37 14.651 8.283 3.905 1.00 0.00 H ATOM 329 N THR A 38 15.481 11.054 6.557 1.00 25.81 N ATOM 330 CA THR A 38 16.748 11.655 6.961 1.00 25.33 C ATOM 331 C THR A 38 17.120 11.169 8.352 1.00 24.45 C ATOM 332 O THR A 38 16.282 10.595 9.047 1.00 25.48 O ATOM 333 CB THR A 38 16.676 13.191 6.952 1.00 24.87 C ATOM 334 OG1 THR A 38 15.582 13.619 7.766 1.00 27.34 O ATOM 335 CG2 THR A 38 16.479 13.706 5.526 1.00 26.70 C ATOM 336 HG1 THR A 38 15.535 14.608 7.761 1.00 0.00 H ATOM 337 H THR A 38 14.598 11.589 6.684 1.00 0.00 H ATOM 338 N PRO A 39 18.381 11.377 8.762 1.00 25.83 N ATOM 339 CA PRO A 39 18.722 11.049 10.150 1.00 26.30 C ATOM 340 C PRO A 39 17.830 11.763 11.154 1.00 26.91 C ATOM 341 O PRO A 39 17.443 11.166 12.158 1.00 27.97 O ATOM 342 CB PRO A 39 20.172 11.526 10.273 1.00 24.52 C ATOM 343 CG PRO A 39 20.726 11.323 8.909 1.00 21.90 C ATOM 344 CD PRO A 39 19.586 11.682 7.966 1.00 23.68 C ATOM 345 N ALA A 40 17.503 13.019 10.875 1.00 26.84 N ATOM 346 CA ALA A 40 16.689 13.815 11.787 1.00 28.13 C ATOM 347 C ALA A 40 15.260 13.278 11.858 1.00 27.86 C ATOM 348 O ALA A 40 14.681 13.161 12.942 1.00 31.94 O ATOM 349 CB ALA A 40 16.690 15.280 11.358 1.00 26.37 C ATOM 350 H ALA A 40 17.835 13.445 9.986 1.00 0.00 H ATOM 351 N LYS A 41 14.698 12.961 10.699 1.00 25.67 N ATOM 352 CA LYS A 41 13.360 12.394 10.619 1.00 29.58 C ATOM 353 C LYS A 41 13.301 11.106 11.425 1.00 30.87 C ATOM 354 O LYS A 41 12.394 10.908 12.231 1.00 32.53 O ATOM 355 CB LYS A 41 12.971 12.143 9.163 1.00 29.77 C ATOM 356 CG LYS A 41 11.707 11.339 8.964 1.00 32.24 C ATOM 357 CD LYS A 41 10.493 12.090 9.453 1.00 37.67 C ATOM 358 CE LYS A 41 9.196 11.490 8.924 1.00 34.80 C ATOM 359 NZ LYS A 41 9.139 11.533 7.432 1.00 41.13 N ATOM 360 HZ1 LYS A 41 9.199 12.521 7.112 1.00 0.00 H ATOM 361 HZ2 LYS A 41 9.936 10.992 7.040 1.00 0.00 H ATOM 362 HZ3 LYS A 41 8.243 11.116 7.108 1.00 0.00 H ATOM 363 H LYS A 41 15.230 13.123 9.820 1.00 0.00 H ATOM 364 N ALA A 42 14.296 10.247 11.238 1.00 28.74 N ATOM 365 CA ALA A 42 14.322 8.965 11.942 1.00 31.09 C ATOM 366 C ALA A 42 14.324 9.131 13.470 1.00 30.89 C ATOM 367 O ALA A 42 13.811 8.279 14.180 1.00 30.70 O ATOM 368 CB ALA A 42 15.524 8.140 11.489 1.00 26.55 C ATOM 369 H ALA A 42 15.067 10.489 10.583 1.00 0.00 H ATOM 370 N GLU A 43 14.881 10.233 13.966 1.00 30.64 N ATOM 371 CA GLU A 43 14.910 10.494 15.404 1.00 37.35 C ATOM 372 C GLU A 43 13.521 10.641 16.000 1.00 35.09 C ATOM 373 O GLU A 43 13.305 10.308 17.159 1.00 35.31 O ATOM 374 CB GLU A 43 15.708 11.755 15.714 1.00 36.08 C ATOM 375 CG GLU A 43 17.199 11.594 15.621 1.00 35.35 C ATOM 376 CD GLU A 43 17.907 12.909 15.822 1.00 40.89 C ATOM 377 OE1 GLU A 43 17.442 13.698 16.669 1.00 47.75 O ATOM 378 OE2 GLU A 43 18.911 13.168 15.122 1.00 46.11 O ATOM 379 H GLU A 43 15.306 10.925 13.316 1.00 0.00 H ATOM 380 N SER A 44 12.585 11.152 15.210 1.00 33.83 N ATOM 381 CA SER A 44 11.225 11.351 15.687 1.00 31.37 C ATOM 382 C SER A 44 10.373 10.131 15.393 1.00 36.30 C ATOM 383 O SER A 44 9.154 10.197 15.481 1.00 41.61 O ATOM 384 CB SER A 44 10.591 12.584 15.045 1.00 36.50 C ATOM 385 OG SER A 44 9.975 12.254 13.805 1.00 39.36 O ATOM 386 HG SER A 44 9.269 11.577 13.958 1.00 0.00 H ATOM 387 H SER A 44 12.828 11.415 14.233 1.00 0.00 H ATOM 388 N ILE A 45 11.018 9.023 15.034 1.00 36.84 N ATOM 389 CA ILE A 45 10.307 7.791 14.696 1.00 38.04 C ATOM 390 C ILE A 45 10.626 6.650 15.661 1.00 39.49 C ATOM 391 O ILE A 45 11.796 6.298 15.860 1.00 36.73 O ATOM 392 CB ILE A 45 10.640 7.319 13.270 1.00 31.15 C ATOM 393 CG1 ILE A 45 10.095 8.298 12.237 1.00 33.39 C ATOM 394 CG2 ILE A 45 10.076 5.930 13.029 1.00 31.87 C ATOM 395 CD1 ILE A 45 10.470 7.928 10.796 1.00 30.65 C ATOM 396 H ILE A 45 12.057 9.034 14.993 1.00 0.00 H ATOM 397 N LYS A 46 9.586 6.066 16.251 1.00 40.27 N ATOM 398 CA LYS A 46 9.775 4.922 17.135 1.00 40.55 C ATOM 399 C LYS A 46 9.886 3.645 16.310 1.00 38.66 C ATOM 400 O LYS A 46 10.995 3.197 16.004 1.00 34.35 O ATOM 401 CB LYS A 46 8.638 4.824 18.151 1.00 41.50 C ATOM 402 CG LYS A 46 8.578 5.994 19.122 1.00 43.94 C ATOM 403 CD LYS A 46 9.256 5.690 20.461 1.00 51.67 C ATOM 404 CE LYS A 46 10.774 5.800 20.399 1.00 49.09 C ATOM 405 NZ LYS A 46 11.427 5.415 21.694 1.00 52.31 N ATOM 406 HZ1 LYS A 46 11.089 6.043 22.451 1.00 0.00 H ATOM 407 HZ2 LYS A 46 11.184 4.430 21.924 1.00 0.00 H ATOM 408 HZ3 LYS A 46 12.459 5.506 21.601 1.00 0.00 H ATOM 409 H LYS A 46 8.627 6.430 16.080 1.00 0.00 H ATOM 410 N GLN A 47 8.748 3.058 15.948 1.00 39.81 N ATOM 411 CA GLN A 47 8.770 1.916 15.033 1.00 39.67 C ATOM 412 C GLN A 47 8.638 2.399 13.589 1.00 35.35 C ATOM 413 O GLN A 47 7.639 3.013 13.202 1.00 32.71 O ATOM 414 CB GLN A 47 7.668 0.906 15.369 1.00 38.93 C ATOM 415 CG GLN A 47 8.108 -0.192 16.345 1.00 42.35 C ATOM 416 CD GLN A 47 8.292 0.313 17.780 1.00 53.90 C ATOM 417 OE1 GLN A 47 7.326 0.444 18.540 1.00 61.48 O ATOM 418 NE2 GLN A 47 9.538 0.592 18.155 1.00 47.76 N ATOM 419 HE22 GLN A 47 10.323 0.468 17.484 1.00 0.00 H ATOM 420 HE21 GLN A 47 9.727 0.934 19.119 1.00 0.00 H ATOM 421 H GLN A 47 7.842 3.411 16.316 1.00 0.00 H ATOM 422 N TYR A 48 9.669 2.134 12.801 1.00 30.75 N ATOM 423 CA TYR A 48 9.665 2.549 11.419 1.00 29.97 C ATOM 424 C TYR A 48 8.996 1.498 10.545 1.00 29.36 C ATOM 425 O TYR A 48 9.307 0.313 10.627 1.00 28.93 O ATOM 426 CB TYR A 48 11.087 2.823 10.922 1.00 29.27 C ATOM 427 CG TYR A 48 11.128 3.085 9.434 1.00 27.54 C ATOM 428 CD1 TYR A 48 10.483 4.186 8.890 1.00 29.02 C ATOM 429 CD2 TYR A 48 11.776 2.215 8.570 1.00 26.12 C ATOM 430 CE1 TYR A 48 10.501 4.426 7.538 1.00 26.77 C ATOM 431 CE2 TYR A 48 11.796 2.444 7.213 1.00 25.02 C ATOM 432 CZ TYR A 48 11.159 3.553 6.701 1.00 27.98 C ATOM 433 OH TYR A 48 11.171 3.789 5.341 1.00 30.31 O ATOM 434 HH TYR A 48 10.671 4.621 5.147 1.00 0.00 H ATOM 435 H TYR A 48 10.490 1.622 13.182 1.00 0.00 H ATOM 436 N LYS A 49 8.081 1.951 9.698 1.00 30.78 N ATOM 437 CA LYS A 49 7.429 1.087 8.730 1.00 30.42 C ATOM 438 C LYS A 49 7.821 1.518 7.307 1.00 32.02 C ATOM 439 O LYS A 49 7.522 2.634 6.880 1.00 31.75 O ATOM 440 CB LYS A 49 5.916 1.135 8.934 1.00 32.54 C ATOM 441 CG LYS A 49 5.155 -0.043 8.370 1.00 40.26 C ATOM 442 CD LYS A 49 3.880 -0.301 9.175 1.00 47.17 C ATOM 443 CE LYS A 49 2.867 -1.097 8.349 1.00 54.17 C ATOM 444 NZ LYS A 49 1.625 -1.434 9.111 1.00 60.50 N ATOM 445 HZ1 LYS A 49 1.875 -2.007 9.942 1.00 0.00 H ATOM 446 HZ2 LYS A 49 1.160 -0.556 9.420 1.00 0.00 H ATOM 447 HZ3 LYS A 49 0.979 -1.972 8.499 1.00 0.00 H ATOM 448 H LYS A 49 7.822 2.958 9.728 1.00 0.00 H ATOM 449 N CYS A 50 8.515 0.639 6.587 1.00 29.34 N ATOM 450 CA CYS A 50 9.024 0.968 5.266 1.00 27.77 C ATOM 451 C CYS A 50 7.856 1.100 4.279 1.00 33.30 C ATOM 452 O CYS A 50 6.769 0.602 4.550 1.00 32.99 O ATOM 453 CB CYS A 50 10.033 -0.086 4.814 1.00 25.89 C ATOM 454 SG CYS A 50 9.340 -1.584 4.108 1.00 25.83 S ATOM 455 H CYS A 50 8.697 -0.307 6.980 1.00 0.00 H ATOM 456 N PRO A 51 8.068 1.804 3.150 1.00 33.74 N ATOM 457 CA PRO A 51 6.978 2.074 2.199 1.00 36.31 C ATOM 458 C PRO A 51 6.266 0.812 1.721 1.00 34.66 C ATOM 459 O PRO A 51 5.045 0.802 1.554 1.00 34.91 O ATOM 460 CB PRO A 51 7.701 2.759 1.036 1.00 30.57 C ATOM 461 CG PRO A 51 8.865 3.431 1.686 1.00 29.85 C ATOM 462 CD PRO A 51 9.322 2.458 2.730 1.00 30.49 C ATOM 463 N SER A 52 7.040 -0.244 1.511 1.00 33.58 N ATOM 464 CA SER A 52 6.490 -1.520 1.090 1.00 34.37 C ATOM 465 C SER A 52 5.570 -2.102 2.157 1.00 39.47 C ATOM 466 O SER A 52 4.534 -2.683 1.842 1.00 42.39 O ATOM 467 CB SER A 52 7.620 -2.492 0.766 1.00 32.16 C ATOM 468 OG SER A 52 7.137 -3.811 0.659 1.00 43.98 O ATOM 469 HG SER A 52 7.888 -4.420 0.449 1.00 0.00 H ATOM 470 H SER A 52 8.067 -0.156 1.651 1.00 0.00 H ATOM 471 N CYS A 53 5.941 -1.931 3.423 1.00 38.05 N ATOM 472 CA CYS A 53 5.149 -2.466 4.524 1.00 35.78 C ATOM 473 C CYS A 53 3.880 -1.641 4.788 1.00 43.94 C ATOM 474 O CYS A 53 2.902 -2.159 5.323 1.00 44.20 O ATOM 475 CB CYS A 53 6.001 -2.559 5.797 1.00 31.16 C ATOM 476 SG CYS A 53 7.053 -4.040 5.879 1.00 24.80 S ATOM 477 H CYS A 53 6.814 -1.405 3.632 1.00 0.00 H ATOM 478 N CYS A 54 3.884 -0.365 4.409 1.00 43.84 N ATOM 479 CA CYS A 54 2.662 0.439 4.477 1.00 47.29 C ATOM 480 C CYS A 54 1.638 0.015 3.415 1.00 56.95 C ATOM 481 O CYS A 54 0.556 0.595 3.326 1.00 59.59 O ATOM 482 CB CYS A 54 2.977 1.924 4.319 1.00 44.54 C ATOM 483 SG CYS A 54 3.847 2.629 5.713 1.00 59.29 S ATOM 484 H CYS A 54 4.764 0.066 4.061 1.00 0.00 H ATOM 485 N THR A 55 1.988 -0.987 2.606 1.00 54.03 N ATOM 486 CA THR A 55 1.060 -1.551 1.629 1.00 58.22 C ATOM 487 C THR A 55 0.664 -2.989 1.974 1.00 56.29 C ATOM 488 O THR A 55 0.023 -3.245 2.998 1.00 58.51 O ATOM 489 CB THR A 55 1.657 -1.534 0.211 1.00 62.19 C ATOM 490 OG1 THR A 55 2.309 -0.279 -0.029 1.00 59.92 O ATOM 491 CG2 THR A 55 0.559 -1.756 -0.830 1.00 65.14 C ATOM 492 HG1 THR A 55 3.034 -0.153 0.633 1.00 0.00 H ATOM 493 H THR A 55 2.949 -1.378 2.673 1.00 0.00 H TER 494 THR A 55 HETATM 495 ZN ZN A 1 18.964 2.236 -1.853 1.00 26.41 ZN HETATM 496 ZN ZN A 2 9.183 -3.224 5.774 1.00 25.55 ZN HETATM 497 O HOH 3 11.128 1.773 18.867 1.00 39.37 O HETATM 498 O HOH 4 14.144 -0.195 12.796 1.00 28.60 O HETATM 499 O HOH 5 22.855 9.541 3.546 1.00 22.75 O HETATM 500 O HOH 6 14.007 -9.156 6.133 1.00 33.04 O HETATM 501 O HOH 7 9.705 5.781 4.646 1.00 25.46 O HETATM 502 O HOH 8 20.934 7.075 2.220 1.00 24.98 O HETATM 503 O HOH 9 12.808 7.815 17.949 1.00 35.98 O HETATM 504 O HOH 10 9.406 9.880 4.079 1.00 41.49 O HETATM 505 O HOH 11 25.364 2.920 1.309 1.00 25.07 O HETATM 506 O HOH 12 25.103 2.362 -2.089 1.00 23.50 O HETATM 507 O HOH 13 17.991 10.286 3.790 1.00 23.76 O HETATM 508 O HOH 14 6.925 5.946 15.661 1.00 47.21 O HETATM 509 O HOH 15 18.779 9.000 13.346 1.00 25.31 O HETATM 510 O HOH 16 12.771 12.196 5.755 1.00 35.40 O HETATM 511 O HOH 17 7.199 4.506 4.748 1.00 40.40 O HETATM 512 O HOH 18 19.650 -6.712 10.440 1.00 30.85 O HETATM 513 O HOH 19 10.006 -0.555 0.851 1.00 33.25 O HETATM 514 O HOH 20 32.814 0.701 6.103 1.00 48.86 O HETATM 515 O HOH 21 7.005 4.871 9.323 1.00 38.60 O HETATM 516 O HOH 22 13.953 12.288 2.532 1.00 38.60 O HETATM 517 O HOH 23 30.359 5.394 -2.432 1.00 33.61 O HETATM 518 O HOH 24 16.555 11.371 2.355 1.00 26.70 O HETATM 519 O HOH 25 20.542 11.176 4.248 1.00 20.77 O HETATM 520 O HOH 26 7.525 7.088 8.835 1.00 37.43 O HETATM 521 O HOH 27 23.649 9.798 9.876 1.00 25.78 O HETATM 522 O HOH 28 15.277 6.323 15.499 1.00 29.67 O HETATM 523 O HOH 29 19.040 4.650 15.599 1.00 23.45 O HETATM 524 O HOH 30 26.302 4.400 7.751 1.00 28.40 O HETATM 525 N ALA A 31 14.213 4.086 15.915 1.00 0.24 N HETATM 526 CA ALA A 31 14.376 3.067 14.891 1.00 0.06 C HETATM 527 C ALA A 31 15.828 2.635 14.818 1.00 0.23 C HETATM 528 O ALA A 31 16.709 3.317 15.341 1.00 -0.39 O HETATM 529 N ALA A 31 16.078 1.497 14.179 1.00 -0.26 N HETATM 530 CA ALA A 31 17.443 1.035 13.982 1.00 0.13 C HETATM 531 C ALA A 31 18.082 1.763 12.803 1.00 0.20 C HETATM 532 O ALA A 31 17.493 1.856 11.725 1.00 -0.39 O HETATM 533 N ALA A 31 19.278 2.298 13.022 1.00 -0.26 N HETATM 534 CA ALA A 31 19.953 3.074 11.997 1.00 0.16 C HETATM 535 C ALA A 31 21.443 2.810 11.906 1.00 0.21 C HETATM 536 O ALA A 31 22.071 2.336 12.845 1.00 -0.39 O HETATM 537 N ALA A 31 21.988 3.114 10.737 1.00 -0.26 N HETATM 538 CA ALA A 31 23.404 3.213 10.540 1.00 0.13 C HETATM 539 CB ALA A 31 23.957 2.284 9.444 1.00 -0.01 C HETATM 540 CG ALA A 31 23.662 0.840 9.773 1.00 -0.04 C HETATM 541 CD ALA A 31 23.976 -0.072 8.592 1.00 -0.01 C HETATM 542 CE ALA A 31 23.292 -1.423 8.803 1.00 -0.03 C HETATM 543 NZ ALA A 31 23.731 -2.597 7.944 1.00 0.24 N HETATM 544 CM1 ALA A 31 23.019 -3.853 8.346 1.00 -0.04 C HETATM 545 H38 ALA A 31 23.355 -4.685 7.709 1.00 0.08 H HETATM 546 H39 ALA A 31 21.934 -3.714 8.226 1.00 0.08 H HETATM 547 H40 ALA A 31 23.245 -4.082 9.398 1.00 0.08 H HETATM 548 CM2 ALA A 31 25.202 -2.820 8.026 1.00 -0.04 C HETATM 549 H41 ALA A 31 25.729 -1.901 7.732 1.00 0.08 H HETATM 550 H42 ALA A 31 25.487 -3.639 7.349 1.00 0.08 H HETATM 551 H43 ALA A 31 25.476 -3.085 9.058 1.00 0.08 H HETATM 552 CM3 ALA A 31 23.399 -2.279 6.514 1.00 -0.04 C HETATM 553 H44 ALA A 31 22.317 -2.108 6.418 1.00 0.08 H HETATM 554 H45 ALA A 31 23.695 -3.122 5.873 1.00 0.08 H HETATM 555 H46 ALA A 31 23.942 -1.374 6.204 1.00 0.08 H HETATM 556 H36 ALA A 31 22.217 -1.274 8.626 1.00 0.08 H HETATM 557 H37 ALA A 31 23.454 -1.709 9.853 1.00 0.08 H HETATM 558 H34 ALA A 31 25.064 -0.218 8.519 1.00 0.03 H HETATM 559 H35 ALA A 31 23.605 0.387 7.664 1.00 0.03 H HETATM 560 H32 ALA A 31 22.597 0.741 10.029 1.00 0.03 H HETATM 561 H33 ALA A 31 24.276 0.536 10.634 1.00 0.03 H HETATM 562 H30 ALA A 31 25.046 2.422 9.368 1.00 0.03 H HETATM 563 H31 ALA A 31 23.487 2.539 8.483 1.00 0.03 H HETATM 564 C ALA A 31 23.703 4.662 10.172 1.00 0.20 C HETATM 565 O ALA A 31 23.312 5.217 9.140 1.00 -0.39 O HETATM 566 N ALA A 31 24.404 5.312 11.085 1.00 -0.26 N HETATM 567 CA ALA A 31 24.713 6.721 10.940 1.00 0.13 C HETATM 568 C ALA A 31 25.909 6.916 10.016 1.00 0.20 C HETATM 569 O ALA A 31 26.687 5.990 9.793 1.00 -0.39 O HETATM 570 N ALA A 31 26.045 8.116 9.466 1.00 -0.26 N HETATM 571 CA ALA A 31 27.194 8.447 8.637 1.00 0.16 C HETATM 572 C ALA A 31 28.458 8.586 9.481 1.00 0.21 C HETATM 573 O ALA A 31 28.436 9.200 10.540 1.00 -0.39 O HETATM 574 N ALA A 31 29.549 7.981 9.025 1.00 -0.27 N HETATM 575 CA ALA A 31 30.841 8.158 9.679 1.00 0.09 C HETATM 576 C ALA A 31 31.286 9.607 9.566 1.00 0.06 C HETATM 577 O ALA A 31 31.802 10.172 10.524 1.00 -0.57 O HETATM 578 OXT ALA A 31 31.132 10.221 8.516 1.00 -0.57 O HETATM 579 CB ALA A 31 31.877 7.242 9.070 1.00 -0.03 C HETATM 580 H64 ALA A 31 32.842 7.391 9.577 1.00 0.03 H HETATM 581 H65 ALA A 31 31.986 7.472 8.000 1.00 0.03 H HETATM 582 H66 ALA A 31 31.558 6.196 9.190 1.00 0.03 H HETATM 583 H63 ALA A 31 30.733 7.905 10.744 1.00 0.07 H HETATM 584 H62 ALA A 31 29.484 7.393 8.219 1.00 0.19 H HETATM 585 CB ALA A 31 26.942 9.742 7.846 1.00 0.09 C HETATM 586 OG1 ALA A 31 26.341 9.404 6.586 1.00 -0.39 O HETATM 587 H58 ALA A 31 26.181 10.198 6.090 1.00 0.21 H HETATM 588 CG2 ALA A 31 28.243 10.486 7.584 1.00 -0.03 C HETATM 589 H59 ALA A 31 28.032 11.405 7.018 1.00 0.03 H HETATM 590 H60 ALA A 31 28.921 9.845 7.002 1.00 0.03 H HETATM 591 H61 ALA A 31 28.716 10.746 8.542 1.00 0.03 H HETATM 592 H57 ALA A 31 26.263 10.390 8.419 1.00 0.06 H HETATM 593 H56 ALA A 31 27.346 7.627 7.920 1.00 0.08 H HETATM 594 H55 ALA A 31 25.342 8.809 9.625 1.00 0.19 H HETATM 595 CB ALA A 31 24.983 7.342 12.309 1.00 0.00 C HETATM 596 CG ALA A 31 23.779 7.300 13.230 1.00 0.04 C HETATM 597 CD ALA A 31 22.651 8.196 12.744 1.00 0.17 C HETATM 598 OE1 ALA A 31 22.895 9.256 12.164 1.00 -0.40 O HETATM 599 NE2 ALA A 31 21.408 7.770 12.969 1.00 -0.30 N HETATM 600 H53 ALA A 31 20.629 8.321 12.670 1.00 0.18 H HETATM 601 H54 ALA A 31 21.255 6.900 13.437 1.00 0.18 H HETATM 602 H51 ALA A 31 24.088 7.632 14.232 1.00 0.05 H HETATM 603 H52 ALA A 31 23.411 6.265 13.284 1.00 0.05 H HETATM 604 H49 ALA A 31 25.277 8.392 12.165 1.00 0.03 H HETATM 605 H50 ALA A 31 25.808 6.792 12.786 1.00 0.03 H HETATM 606 H48 ALA A 31 23.843 7.225 10.493 1.00 0.08 H HETATM 607 H47 ALA A 31 24.728 4.821 11.893 1.00 0.19 H HETATM 608 H29 ALA A 31 23.907 2.962 11.486 1.00 0.08 H HETATM 609 H28 ALA A 31 21.384 3.282 9.958 1.00 0.19 H HETATM 610 CB ALA A 31 19.773 4.596 12.207 1.00 0.09 C HETATM 611 OG1 ALA A 31 20.394 4.994 13.437 1.00 -0.39 O HETATM 612 H24 ALA A 31 19.991 4.527 14.159 1.00 0.21 H HETATM 613 CG2 ALA A 31 18.299 4.986 12.206 1.00 -0.03 C HETATM 614 H25 ALA A 31 18.207 6.072 12.357 1.00 0.03 H HETATM 615 H26 ALA A 31 17.779 4.457 13.019 1.00 0.03 H HETATM 616 H27 ALA A 31 17.848 4.710 11.242 1.00 0.03 H HETATM 617 H23 ALA A 31 20.269 5.122 11.378 1.00 0.06 H HETATM 618 H22 ALA A 31 19.499 2.800 11.033 1.00 0.08 H HETATM 619 H21 ALA A 31 19.721 2.164 13.908 1.00 0.19 H HETATM 620 CB ALA A 31 17.473 -0.475 13.764 1.00 -0.01 C HETATM 621 CG ALA A 31 17.173 -1.255 15.017 1.00 -0.02 C HETATM 622 CD ALA A 31 16.984 -2.725 14.722 1.00 0.06 C HETATM 623 NE ALA A 31 15.701 -2.995 14.076 1.00 -0.27 N HETATM 624 CZ ALA A 31 15.302 -4.207 13.713 1.00 0.29 C HETATM 625 NH1 ALA A 31 16.089 -5.250 13.928 1.00 -0.28 N HETATM 626 H17 ALA A 31 15.783 -6.193 13.648 1.00 0.26 H HETATM 627 H18 ALA A 31 17.007 -5.119 14.376 1.00 0.26 H HETATM 628 NH2 ALA A 31 14.125 -4.377 13.135 1.00 -0.28 N HETATM 629 H19 ALA A 31 13.512 -3.567 12.967 1.00 0.26 H HETATM 630 H20 ALA A 31 13.821 -5.320 12.853 1.00 0.26 H HETATM 631 H16 ALA A 31 15.072 -2.200 13.893 1.00 0.26 H HETATM 632 H14 ALA A 31 17.030 -3.285 15.667 1.00 0.07 H HETATM 633 H15 ALA A 31 17.794 -3.060 14.057 1.00 0.07 H HETATM 634 H12 ALA A 31 16.253 -0.861 15.472 1.00 0.03 H HETATM 635 H13 ALA A 31 18.010 -1.136 15.721 1.00 0.03 H HETATM 636 H10 ALA A 31 18.474 -0.758 13.406 1.00 0.03 H HETATM 637 H11 ALA A 31 16.724 -0.734 13.002 1.00 0.03 H HETATM 638 H9 ALA A 31 18.022 1.266 14.888 1.00 0.08 H HETATM 639 H8 ALA A 31 15.317 0.951 13.829 1.00 0.19 H HETATM 640 CB ALA A 31 13.902 3.582 13.532 1.00 -0.00 C HETATM 641 H5 ALA A 31 14.035 2.795 12.775 1.00 0.03 H HETATM 642 H6 ALA A 31 14.492 4.466 13.249 1.00 0.03 H HETATM 643 H7 ALA A 31 12.838 3.855 13.594 1.00 0.03 H HETATM 644 H4 ALA A 31 13.764 2.195 15.165 1.00 0.11 H HETATM 645 H1 ALA A 31 13.246 4.368 15.958 1.00 0.20 H HETATM 646 H2 ALA A 31 14.786 4.884 15.689 1.00 0.20 H HETATM 647 H3 ALA A 31 14.494 3.713 16.808 1.00 0.20 H CONECT 1 2 9 10 11 CONECT 9 1 CONECT 10 1 CONECT 11 1 CONECT 35 34 495 CONECT 55 54 495 CONECT 180 179 496 CONECT 204 203 496 CONECT 269 268 271 495 CONECT 297 296 495 CONECT 454 453 496 CONECT 476 475 496 CONECT 495 35 55 269 297 CONECT 496 180 204 454 476 CONECT 525 526 645 646 647 CONECT 526 525 527 640 644 CONECT 527 526 528 529 CONECT 528 527 CONECT 529 527 530 639 CONECT 530 529 531 620 638 CONECT 531 530 532 533 CONECT 532 531 CONECT 533 531 534 619 CONECT 534 533 535 610 618 CONECT 535 534 536 537 CONECT 536 535 CONECT 537 535 538 609 CONECT 538 537 539 564 608 CONECT 539 538 540 562 563 CONECT 540 539 541 560 561 CONECT 541 540 542 558 559 CONECT 542 541 543 556 557 CONECT 543 542 544 548 552 CONECT 544 543 545 546 547 CONECT 545 544 CONECT 546 544 CONECT 547 544 CONECT 548 543 549 550 551 CONECT 549 548 CONECT 550 548 CONECT 551 548 CONECT 552 543 553 554 555 CONECT 553 552 CONECT 554 552 CONECT 555 552 CONECT 556 542 CONECT 557 542 CONECT 558 541 CONECT 559 541 CONECT 560 540 CONECT 561 540 CONECT 562 539 CONECT 563 539 CONECT 564 538 565 566 CONECT 565 564 CONECT 566 564 567 607 CONECT 567 566 568 595 606 CONECT 568 567 569 570 CONECT 569 568 CONECT 570 568 571 594 CONECT 571 570 572 585 593 CONECT 572 571 573 574 CONECT 573 572 CONECT 574 572 575 584 CONECT 575 574 576 579 583 CONECT 576 575 577 578 CONECT 577 576 CONECT 578 576 CONECT 579 575 580 581 582 CONECT 580 579 CONECT 581 579 CONECT 582 579 CONECT 583 575 CONECT 584 574 CONECT 585 571 586 588 592 CONECT 586 585 587 CONECT 587 586 CONECT 588 585 589 590 591 CONECT 589 588 CONECT 590 588 CONECT 591 588 CONECT 592 585 CONECT 593 571 CONECT 594 570 CONECT 595 567 596 604 605 CONECT 596 595 597 602 603 CONECT 597 596 598 599 CONECT 598 597 CONECT 599 597 600 601 CONECT 600 599 CONECT 601 599 CONECT 602 596 CONECT 603 596 CONECT 604 595 CONECT 605 595 CONECT 606 567 CONECT 607 566 CONECT 608 538 CONECT 609 537 CONECT 610 534 611 613 617 CONECT 611 610 612 CONECT 612 611 CONECT 613 610 614 615 616 CONECT 614 613 CONECT 615 613 CONECT 616 613 CONECT 617 610 CONECT 618 534 CONECT 619 533 CONECT 620 530 621 636 637 CONECT 621 620 622 634 635 CONECT 622 621 623 632 633 CONECT 623 622 624 631 CONECT 624 623 625 628 CONECT 625 624 626 627 CONECT 626 625 CONECT 627 625 CONECT 628 624 629 630 CONECT 629 628 CONECT 630 628 CONECT 631 623 CONECT 632 622 CONECT 633 622 CONECT 634 621 CONECT 635 621 CONECT 636 620 CONECT 637 620 CONECT 638 530 CONECT 639 529 CONECT 640 526 641 642 643 CONECT 641 640 CONECT 642 640 CONECT 643 640 CONECT 644 526 CONECT 645 525 CONECT 646 525 CONECT 647 525 MASTER 0 0 0 0 0 0 0 0 646 1 137 4 END
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Entry Information
PDB ID
5y20
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
PHD finger protein ALFIN-LIKE 1
Ligand Name
7-mer
EC.Number
E.C.-.-.-.-
Resolution
2.41(Å)
Affinity (Kd/Ki/IC50)
Kd=30.4uM
Release Year
2018
Protein/NA Sequence
Check fasta file
Primary Reference
(2018) Cell Rep Vol. 22: pp.1090-1102
Ligand Properties
Formula
C
3
4
H
6
7
N
1
2
O
1
1
Molecular Weight
819.970
Exact Mass
819.505
No. of atoms
124
No. of bonds
123
Polar Surface Area
389.1
LOGP Value
-4.37 (
Computed with XLOGP3
)
-3.89 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 10
No. of Hydrogen Bond Acceptors: 11
No. of Rotatable Bonds: 34
No. of Nitrogen and Oxygen Atoms: 23
No. of Rings: 0
Canonical SMILES
NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC[NH+]=C(N)N)CCCC[N+](C)(C)C
InChI String
InChI=1S/C34H64N12O11/c1-17(35)27(50)41-22(12-10-15-39-34(37)38)29(52)45-26(20(4)48)32(55)43-21(11-8-9-16-46(5,6)7)28(51)42-23(13-14-24(36)49)30(53)44-25(19(3)47)31(54)40-18(2)33(56)57/h17-23,25-26,47-48H,8-16,35H2,1-7H3,(H12-,36,37,38,39,40,41,42,43,44,45,49,50,51,52,53,54,55,56,57)/p+3/t17-,18-,19+,20+,21-,22-,23-,25-,26-/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):
Q9FFF5
P68431
Entrez Gene ID
NCBI Entrez Gene ID:
830444
8350
8351
8352
8353
8354
8355
8356
8357
8358
8968
ASD
Information of known allosteric effects of PDB entries
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