Browse entries in the PDBbind-CN Database
HEADER 6HA4_COMPLEX COMPND 6HA4_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 55 ALA LYS TYR THR GLY LYS CYS THR LYS SER LYS ASN GLU SEQRES 2 A 55 CYS LYS TYR LYS ASN ASP ALA GLY LYS ASP THR PHE ILE SEQRES 3 A 55 LYS CYS PRO LYS PHE ASP ASN LYS LYS CYS THR LYS ASP SEQRES 4 A 55 ASN ASN LYS CYS THR VAL ASP THR TYR ASN ASN ALA VAL SEQRES 5 A 55 ASP CYS ASP HET T A 3Y 68 SSBOND 1 CYS A 7 CYS A 36 SSBOND 2 CYS A 14 CYS A 43 SSBOND 3 CYS A 28 CYS A 54 ATOM 1 N ALA A 1 4.886 -0.572 41.786 1.00 20.64 N ATOM 2 CA ALA A 1 3.492 -0.541 42.213 1.00 19.11 C ATOM 3 C ALA A 1 2.582 -0.758 41.012 1.00 19.87 C ATOM 4 O ALA A 1 2.867 -0.232 39.946 1.00 17.77 O ATOM 5 CB ALA A 1 3.174 0.803 42.851 1.00 20.26 C ATOM 6 HN3 ALA A 1 5.050 0.181 41.088 1.00 0.00 H ATOM 7 HN2 ALA A 1 5.095 -1.496 41.357 1.00 0.00 H ATOM 8 HN1 ALA A 1 5.503 -0.423 42.610 1.00 0.00 H ATOM 9 N LYS A 2 1.480 -1.506 41.182 1.00 17.21 N ATOM 10 CA LYS A 2 0.496 -1.718 40.121 1.00 16.62 C ATOM 11 C LYS A 2 -0.763 -0.927 40.446 1.00 19.75 C ATOM 12 O LYS A 2 -1.381 -1.175 41.482 1.00 23.22 O ATOM 13 CB LYS A 2 0.180 -3.213 39.991 1.00 19.22 C ATOM 14 CG LYS A 2 1.387 -4.031 39.559 1.00 18.47 C ATOM 15 CD LYS A 2 1.200 -5.508 39.823 1.00 26.54 C ATOM 16 CE LYS A 2 2.445 -6.290 39.488 1.00 20.19 C ATOM 17 NZ LYS A 2 2.615 -6.476 38.022 1.00 22.49 N ATOM 18 HZ1 LYS A 2 1.796 -6.993 37.642 1.00 0.00 H ATOM 19 HZ2 LYS A 2 2.683 -5.546 37.561 1.00 0.00 H ATOM 20 HZ3 LYS A 2 3.484 -7.019 37.841 1.00 0.00 H ATOM 21 H LYS A 2 1.319 -1.953 42.107 1.00 0.00 H ATOM 22 N TYR A 3 -1.120 0.051 39.596 1.00 13.98 N ATOM 23 CA TYR A 3 -2.269 0.913 39.835 1.00 14.48 C ATOM 24 C TYR A 3 -3.333 0.750 38.772 1.00 15.61 C ATOM 25 O TYR A 3 -3.031 0.430 37.624 1.00 16.03 O ATOM 26 CB TYR A 3 -1.817 2.379 39.878 1.00 15.60 C ATOM 27 CG TYR A 3 -0.899 2.680 41.040 1.00 16.07 C ATOM 28 CD1 TYR A 3 -1.288 2.413 42.345 1.00 17.28 C ATOM 29 CD2 TYR A 3 0.378 3.181 40.832 1.00 15.93 C ATOM 30 CE1 TYR A 3 -0.463 2.715 43.421 1.00 18.29 C ATOM 31 CE2 TYR A 3 1.217 3.482 41.901 1.00 16.26 C ATOM 32 CZ TYR A 3 0.799 3.227 43.193 1.00 20.31 C ATOM 33 OH TYR A 3 1.629 3.469 44.261 1.00 20.82 O ATOM 34 HH TYR A 3 1.163 3.228 45.101 1.00 0.00 H ATOM 35 H TYR A 3 -0.555 0.198 38.736 1.00 0.00 H ATOM 36 N THR A 4 -4.573 1.029 39.146 1.00 14.83 N ATOM 37 CA THR A 4 -5.688 1.071 38.219 1.00 13.45 C ATOM 38 C THR A 4 -6.177 2.502 38.137 1.00 14.89 C ATOM 39 O THR A 4 -6.292 3.179 39.160 1.00 15.69 O ATOM 40 CB THR A 4 -6.816 0.150 38.682 1.00 17.06 C ATOM 41 OG1 THR A 4 -6.305 -1.172 38.831 1.00 21.70 O ATOM 42 CG2 THR A 4 -7.979 0.138 37.706 1.00 18.41 C ATOM 43 HG1 THR A 4 -5.578 -1.170 39.503 1.00 0.00 H ATOM 44 H THR A 4 -4.755 1.227 40.151 1.00 0.00 H ATOM 45 N GLY A 5 -6.466 2.952 36.927 1.00 11.42 N ATOM 46 CA GLY A 5 -6.997 4.283 36.703 1.00 12.66 C ATOM 47 C GLY A 5 -8.082 4.285 35.654 1.00 13.36 C ATOM 48 O GLY A 5 -8.721 3.258 35.397 1.00 13.99 O ATOM 49 H GLY A 5 -6.307 2.330 36.109 1.00 0.00 H ATOM 50 N LYS A 6 -8.319 5.466 35.082 1.00 11.68 N ATOM 51 CA LYS A 6 -9.347 5.694 34.075 1.00 12.83 C ATOM 52 C LYS A 6 -8.697 6.334 32.880 1.00 13.33 C ATOM 53 O LYS A 6 -7.915 7.273 33.053 1.00 14.35 O ATOM 54 CB LYS A 6 -10.405 6.662 34.624 1.00 16.10 C ATOM 55 CG LYS A 6 -11.238 6.087 35.745 1.00 24.08 C ATOM 56 CD LYS A 6 -12.144 5.015 35.212 1.00 27.96 C ATOM 57 CE LYS A 6 -13.330 4.759 36.098 1.00 26.39 C ATOM 58 NZ LYS A 6 -14.258 3.771 35.500 1.00 34.96 N ATOM 59 HZ1 LYS A 6 -14.603 4.129 34.587 1.00 0.00 H ATOM 60 HZ2 LYS A 6 -13.757 2.871 35.354 1.00 0.00 H ATOM 61 HZ3 LYS A 6 -15.063 3.621 36.141 1.00 0.00 H ATOM 62 H LYS A 6 -7.734 6.275 35.373 1.00 0.00 H ATOM 63 N CYS A 7 -9.059 5.901 31.668 1.00 13.26 N ATOM 64 CA CYS A 7 -8.486 6.488 30.470 1.00 12.88 C ATOM 65 C CYS A 7 -9.472 7.376 29.725 1.00 15.90 C ATOM 66 O CYS A 7 -10.682 7.240 29.895 1.00 15.20 O ATOM 67 CB CYS A 7 -7.883 5.418 29.559 1.00 13.57 C ATOM 68 SG CYS A 7 -9.085 4.296 28.793 1.00 18.34 S ATOM 69 H CYS A 7 -9.758 5.136 31.582 1.00 0.00 H ATOM 70 N THR A 8 -8.940 8.328 28.943 1.00 14.78 N ATOM 71 CA THR A 8 -9.732 9.188 28.063 1.00 14.76 C ATOM 72 C THR A 8 -9.464 8.779 26.622 1.00 17.71 C ATOM 73 O THR A 8 -8.322 8.475 26.269 1.00 17.05 O ATOM 74 CB THR A 8 -9.387 10.663 28.285 1.00 21.70 C ATOM 75 OG1 THR A 8 -7.984 10.861 28.141 1.00 27.53 O ATOM 76 CG2 THR A 8 -9.841 11.166 29.631 1.00 24.93 C ATOM 77 HG1 THR A 8 -7.770 11.817 28.286 1.00 0.00 H ATOM 78 H THR A 8 -7.909 8.462 28.964 1.00 0.00 H ATOM 79 N LYS A 9 -10.505 8.742 25.794 1.00 15.33 N ATOM 80 CA LYS A 9 -10.387 8.251 24.429 1.00 15.47 C ATOM 81 C LYS A 9 -9.656 9.202 23.478 1.00 17.61 C ATOM 82 O LYS A 9 -8.787 8.749 22.731 1.00 16.40 O ATOM 83 CB LYS A 9 -11.779 7.927 23.872 1.00 17.61 C ATOM 84 CG LYS A 9 -11.751 7.473 22.425 1.00 17.02 C ATOM 85 CD LYS A 9 -13.152 7.258 21.888 1.00 19.30 C ATOM 86 CE LYS A 9 -13.158 7.010 20.397 1.00 23.23 C ATOM 87 NZ LYS A 9 -12.602 5.679 20.048 1.00 34.14 N ATOM 88 HZ1 LYS A 9 -11.619 5.617 20.383 1.00 0.00 H ATOM 89 HZ2 LYS A 9 -13.172 4.937 20.502 1.00 0.00 H ATOM 90 HZ3 LYS A 9 -12.627 5.554 19.016 1.00 0.00 H ATOM 91 H LYS A 9 -11.431 9.074 26.132 1.00 0.00 H ATOM 92 N SER A 10 -10.009 10.493 23.475 1.00 14.75 N ATOM 93 CA SER A 10 -9.429 11.423 22.511 1.00 14.16 C ATOM 94 C SER A 10 -7.930 11.637 22.731 1.00 17.06 C ATOM 95 O SER A 10 -7.170 11.602 21.768 1.00 16.34 O ATOM 96 CB SER A 10 -10.190 12.743 22.519 1.00 16.13 C ATOM 97 OG SER A 10 -11.523 12.495 22.103 1.00 21.53 O ATOM 98 HG SER A 10 -11.948 11.855 22.727 1.00 0.00 H ATOM 99 H SER A 10 -10.704 10.837 24.167 1.00 0.00 H ATOM 100 N LYS A 11 -7.483 11.759 23.988 1.00 14.95 N ATOM 101 CA LYS A 11 -6.049 11.915 24.258 1.00 14.11 C ATOM 102 C LYS A 11 -5.340 10.561 24.384 1.00 15.84 C ATOM 103 O LYS A 11 -4.108 10.507 24.413 1.00 15.97 O ATOM 104 CB LYS A 11 -5.830 12.727 25.539 1.00 14.35 C ATOM 105 CG LYS A 11 -6.229 14.187 25.422 1.00 14.93 C ATOM 106 CD LYS A 11 -6.075 14.876 26.762 1.00 19.22 C ATOM 107 CE LYS A 11 -6.172 16.377 26.669 1.00 23.10 C ATOM 108 NZ LYS A 11 -6.119 16.998 28.016 1.00 25.95 N ATOM 109 HZ1 LYS A 11 -6.912 16.647 28.590 1.00 0.00 H ATOM 110 HZ2 LYS A 11 -5.220 16.749 28.476 1.00 0.00 H ATOM 111 HZ3 LYS A 11 -6.188 18.032 27.923 1.00 0.00 H ATOM 112 H LYS A 11 -8.158 11.743 24.779 1.00 0.00 H ATOM 113 N ASN A 12 -6.114 9.470 24.470 1.00 13.91 N ATOM 114 CA ASN A 12 -5.579 8.129 24.675 1.00 12.73 C ATOM 115 C ASN A 12 -4.634 8.096 25.868 1.00 14.19 C ATOM 116 O ASN A 12 -3.519 7.588 25.771 1.00 13.03 O ATOM 117 CB ASN A 12 -4.885 7.610 23.420 1.00 14.81 C ATOM 118 CG ASN A 12 -4.714 6.113 23.435 1.00 16.28 C ATOM 119 OD1 ASN A 12 -5.451 5.391 24.118 1.00 16.16 O ATOM 120 ND2 ASN A 12 -3.708 5.607 22.741 1.00 15.13 N ATOM 121 HD22 ASN A 12 -3.101 6.233 22.174 1.00 0.00 H ATOM 122 HD21 ASN A 12 -3.524 4.584 22.763 1.00 0.00 H ATOM 123 H ASN A 12 -7.144 9.585 24.387 1.00 0.00 H ATOM 124 N GLU A 13 -5.084 8.643 26.995 1.00 12.92 N ATOM 125 CA GLU A 13 -4.257 8.761 28.188 1.00 13.73 C ATOM 126 C GLU A 13 -4.874 8.028 29.352 1.00 15.30 C ATOM 127 O GLU A 13 -6.098 8.010 29.496 1.00 14.99 O ATOM 128 CB GLU A 13 -4.076 10.230 28.570 1.00 15.55 C ATOM 129 CG GLU A 13 -2.971 10.926 27.806 1.00 27.68 C ATOM 130 CD GLU A 13 -2.696 12.325 28.309 1.00 45.44 C ATOM 131 OE1 GLU A 13 -3.573 12.893 29.000 1.00 23.06 O ATOM 132 OE2 GLU A 13 -1.593 12.847 28.030 1.00 50.15 O ATOM 133 H GLU A 13 -6.061 8.999 27.025 1.00 0.00 H ATOM 134 N CYS A 14 -4.019 7.505 30.232 1.00 12.48 N ATOM 135 CA CYS A 14 -4.437 6.836 31.451 1.00 11.62 C ATOM 136 C CYS A 14 -4.181 7.765 32.628 1.00 13.70 C ATOM 137 O CYS A 14 -3.052 8.231 32.800 1.00 15.08 O ATOM 138 CB CYS A 14 -3.685 5.519 31.618 1.00 11.94 C ATOM 139 SG CYS A 14 -4.059 4.646 33.161 1.00 15.45 S ATOM 140 H CYS A 14 -3.001 7.580 30.035 1.00 0.00 H ATOM 141 N LYS A 15 -5.214 8.019 33.445 1.00 11.95 N ATOM 142 CA LYS A 15 -5.082 8.848 34.636 1.00 11.71 C ATOM 143 C LYS A 15 -5.124 7.951 35.858 1.00 13.80 C ATOM 144 O LYS A 15 -6.121 7.266 36.080 1.00 13.65 O ATOM 145 CB LYS A 15 -6.222 9.867 34.691 1.00 13.43 C ATOM 146 CG LYS A 15 -6.204 10.756 35.926 1.00 15.77 C ATOM 147 CD LYS A 15 -7.489 11.556 36.025 1.00 20.69 C ATOM 148 CE LYS A 15 -7.464 12.566 37.139 1.00 24.02 C ATOM 149 NZ LYS A 15 -8.735 13.331 37.205 1.00 31.48 N ATOM 150 HZ1 LYS A 15 -8.883 13.833 36.306 1.00 0.00 H ATOM 151 HZ2 LYS A 15 -9.525 12.675 37.371 1.00 0.00 H ATOM 152 HZ3 LYS A 15 -8.684 14.019 37.984 1.00 0.00 H ATOM 153 H LYS A 15 -6.143 7.609 33.220 1.00 0.00 H ATOM 154 N TYR A 16 -4.050 7.937 36.647 1.00 12.46 N ATOM 155 CA TYR A 16 -4.004 7.122 37.856 1.00 12.06 C ATOM 156 C TYR A 16 -3.376 7.903 39.007 1.00 15.35 C ATOM 157 O TYR A 16 -2.693 8.899 38.779 1.00 14.42 O ATOM 158 CB TYR A 16 -3.221 5.826 37.605 1.00 13.72 C ATOM 159 CG TYR A 16 -1.739 6.031 37.386 1.00 14.59 C ATOM 160 CD1 TYR A 16 -1.243 6.385 36.139 1.00 16.14 C ATOM 161 CD2 TYR A 16 -0.829 5.838 38.419 1.00 17.07 C ATOM 162 CE1 TYR A 16 0.117 6.576 35.930 1.00 16.97 C ATOM 163 CE2 TYR A 16 0.533 6.029 38.224 1.00 17.48 C ATOM 164 CZ TYR A 16 1.003 6.396 36.976 1.00 19.43 C ATOM 165 OH TYR A 16 2.351 6.537 36.751 1.00 21.24 O ATOM 166 HH TYR A 16 2.501 6.802 35.809 1.00 0.00 H ATOM 167 H TYR A 16 -3.226 8.520 36.395 1.00 0.00 H ATOM 168 N LYS A 17 -3.540 7.415 40.231 1.00 15.99 N ATOM 169 CA LYS A 17 -2.907 8.041 41.389 1.00 16.33 C ATOM 170 C LYS A 17 -1.610 7.310 41.710 1.00 19.84 C ATOM 171 O LYS A 17 -1.629 6.099 41.917 1.00 19.79 O ATOM 172 CB LYS A 17 -3.852 8.020 42.594 1.00 18.84 C ATOM 173 CG LYS A 17 -4.926 9.097 42.532 1.00 22.75 C ATOM 174 CD LYS A 17 -5.886 9.005 43.715 1.00 28.74 C ATOM 175 CE LYS A 17 -5.567 9.988 44.813 1.00 43.83 C ATOM 176 NZ LYS A 17 -6.574 9.939 45.901 1.00 58.16 N ATOM 177 HZ1 LYS A 17 -7.511 10.171 45.515 1.00 0.00 H ATOM 178 HZ2 LYS A 17 -6.593 8.983 46.311 1.00 0.00 H ATOM 179 HZ3 LYS A 17 -6.321 10.628 46.637 1.00 0.00 H ATOM 180 H LYS A 17 -4.131 6.570 40.368 1.00 0.00 H ATOM 181 N ASN A 18 -0.481 8.035 41.731 1.00 16.00 N ATOM 182 CA ASN A 18 0.840 7.431 41.942 1.00 16.87 C ATOM 183 C ASN A 18 1.102 7.111 43.424 1.00 19.85 C ATOM 184 O ASN A 18 0.189 7.229 44.235 1.00 19.17 O ATOM 185 CB ASN A 18 1.934 8.333 41.349 1.00 18.72 C ATOM 186 CG ASN A 18 2.243 9.576 42.144 1.00 21.50 C ATOM 187 OD1 ASN A 18 1.663 9.832 43.199 1.00 18.80 O ATOM 188 ND2 ASN A 18 3.145 10.406 41.632 1.00 21.46 N ATOM 189 HD22 ASN A 18 3.622 10.169 40.739 1.00 0.00 H ATOM 190 HD21 ASN A 18 3.374 11.293 42.124 1.00 0.00 H ATOM 191 H ASN A 18 -0.544 9.064 41.593 1.00 0.00 H ATOM 192 N ASP A 19 2.340 6.714 43.782 1.00 18.54 N ATOM 193 CA ASP A 19 2.673 6.358 45.167 1.00 18.97 C ATOM 194 C ASP A 19 2.212 7.425 46.145 1.00 20.86 C ATOM 195 O ASP A 19 1.815 7.091 47.260 1.00 20.35 O ATOM 196 CB ASP A 19 4.191 6.180 45.350 1.00 20.72 C ATOM 197 CG ASP A 19 4.825 5.005 44.636 1.00 23.39 C ATOM 198 OD1 ASP A 19 4.088 4.220 44.012 1.00 25.40 O ATOM 199 OD2 ASP A 19 6.056 4.835 44.755 1.00 25.46 O ATOM 200 H ASP A 19 3.082 6.658 43.055 1.00 0.00 H ATOM 201 N ALA A 20 2.410 8.705 45.790 1.00 17.88 N ATOM 202 CA ALA A 20 2.116 9.822 46.687 1.00 17.24 C ATOM 203 C ALA A 20 0.650 10.258 46.658 1.00 19.94 C ATOM 204 O ALA A 20 0.254 11.121 47.434 1.00 19.72 O ATOM 205 CB ALA A 20 3.007 11.005 46.351 1.00 18.89 C ATOM 206 H ALA A 20 2.786 8.909 44.842 1.00 0.00 H ATOM 207 N GLY A 21 -0.140 9.676 45.770 1.00 18.62 N ATOM 208 CA GLY A 21 -1.544 10.035 45.630 1.00 19.27 C ATOM 209 C GLY A 21 -1.774 11.096 44.573 1.00 21.53 C ATOM 210 O GLY A 21 -2.896 11.580 44.420 1.00 21.95 O ATOM 211 H GLY A 21 0.255 8.938 45.152 1.00 0.00 H ATOM 212 N LYS A 22 -0.713 11.486 43.848 1.00 16.92 N ATOM 213 CA LYS A 22 -0.811 12.521 42.823 1.00 17.15 C ATOM 214 C LYS A 22 -1.432 11.971 41.546 1.00 19.51 C ATOM 215 O LYS A 22 -0.983 10.945 41.042 1.00 17.57 O ATOM 216 CB LYS A 22 0.586 13.081 42.502 1.00 17.79 C ATOM 217 CG LYS A 22 0.559 14.300 41.590 1.00 20.13 C ATOM 218 CD LYS A 22 1.867 15.089 41.630 1.00 26.15 C ATOM 219 CE LYS A 22 2.920 14.544 40.701 1.00 27.38 C ATOM 220 NZ LYS A 22 4.263 15.123 40.998 1.00 27.10 N ATOM 221 HZ1 LYS A 22 4.226 16.156 40.885 1.00 0.00 H ATOM 222 HZ2 LYS A 22 4.532 14.889 41.975 1.00 0.00 H ATOM 223 HZ3 LYS A 22 4.964 14.726 40.340 1.00 0.00 H ATOM 224 H LYS A 22 0.208 11.036 44.022 1.00 0.00 H ATOM 225 N ASP A 23 -2.373 12.713 40.954 1.00 17.52 N ATOM 226 CA ASP A 23 -2.930 12.335 39.656 1.00 16.65 C ATOM 227 C ASP A 23 -1.806 12.355 38.634 1.00 18.55 C ATOM 228 O ASP A 23 -1.049 13.321 38.567 1.00 18.84 O ATOM 229 CB ASP A 23 -4.044 13.302 39.216 1.00 19.28 C ATOM 230 CG ASP A 23 -5.346 13.127 39.968 1.00 24.95 C ATOM 231 OD1 ASP A 23 -5.570 12.031 40.518 1.00 24.28 O ATOM 232 OD2 ASP A 23 -6.152 14.079 39.983 1.00 32.04 O ATOM 233 H ASP A 23 -2.715 13.575 41.425 1.00 0.00 H ATOM 234 N THR A 24 -1.665 11.267 37.882 1.00 14.44 N ATOM 235 CA THR A 24 -0.598 11.104 36.907 1.00 14.57 C ATOM 236 C THR A 24 -1.218 10.688 35.588 1.00 16.24 C ATOM 237 O THR A 24 -2.053 9.781 35.558 1.00 14.78 O ATOM 238 CB THR A 24 0.404 10.070 37.419 1.00 18.99 C ATOM 239 OG1 THR A 24 0.857 10.481 38.712 1.00 16.96 O ATOM 240 CG2 THR A 24 1.582 9.887 36.481 1.00 18.06 C ATOM 241 HG1 THR A 24 0.084 10.538 39.328 1.00 0.00 H ATOM 242 H THR A 24 -2.352 10.494 37.997 1.00 0.00 H ATOM 243 N PHE A 25 -0.896 11.414 34.518 1.00 13.99 N ATOM 244 CA PHE A 25 -1.432 11.157 33.188 1.00 14.58 C ATOM 245 C PHE A 25 -0.326 10.612 32.309 1.00 20.04 C ATOM 246 O PHE A 25 0.701 11.264 32.138 1.00 20.89 O ATOM 247 CB PHE A 25 -1.989 12.451 32.578 1.00 16.79 C ATOM 248 CG PHE A 25 -3.208 12.997 33.279 1.00 19.08 C ATOM 249 CD1 PHE A 25 -3.079 13.811 34.393 1.00 21.10 C ATOM 250 CD2 PHE A 25 -4.478 12.753 32.787 1.00 21.75 C ATOM 251 CE1 PHE A 25 -4.204 14.331 35.028 1.00 21.84 C ATOM 252 CE2 PHE A 25 -5.599 13.297 33.404 1.00 24.38 C ATOM 253 CZ PHE A 25 -5.456 14.084 34.520 1.00 23.17 C ATOM 254 H PHE A 25 -0.229 12.203 34.638 1.00 0.00 H ATOM 255 N ILE A 26 -0.514 9.410 31.771 1.00 15.12 N ATOM 256 CA ILE A 26 0.470 8.808 30.879 1.00 15.04 C ATOM 257 C ILE A 26 -0.211 8.330 29.616 1.00 17.42 C ATOM 258 O ILE A 26 -1.407 8.034 29.618 1.00 17.18 O ATOM 259 CB ILE A 26 1.238 7.670 31.570 1.00 17.92 C ATOM 260 CG1 ILE A 26 0.278 6.590 32.075 1.00 18.70 C ATOM 261 CG2 ILE A 26 2.106 8.226 32.699 1.00 18.75 C ATOM 262 CD1 ILE A 26 0.935 5.378 32.451 1.00 31.49 C ATOM 263 H ILE A 26 -1.385 8.886 31.992 1.00 0.00 H ATOM 264 N LYS A 27 0.565 8.189 28.559 1.00 14.96 N ATOM 265 CA LYS A 27 0.042 7.837 27.249 1.00 15.27 C ATOM 266 C LYS A 27 -0.241 6.338 27.176 1.00 15.96 C ATOM 267 O LYS A 27 0.618 5.534 27.540 1.00 15.87 O ATOM 268 CB LYS A 27 1.083 8.253 26.192 1.00 17.36 C ATOM 269 CG LYS A 27 0.691 8.053 24.738 1.00 32.06 C ATOM 270 CD LYS A 27 -0.724 8.493 24.437 1.00 44.48 C ATOM 271 CE LYS A 27 -0.949 8.644 22.960 1.00 55.15 C ATOM 272 NZ LYS A 27 -0.671 7.381 22.225 1.00 59.84 N ATOM 273 HZ1 LYS A 27 0.320 7.103 22.378 1.00 0.00 H ATOM 274 HZ2 LYS A 27 -1.300 6.631 22.576 1.00 0.00 H ATOM 275 HZ3 LYS A 27 -0.838 7.528 21.209 1.00 0.00 H ATOM 276 H LYS A 27 1.589 8.335 28.667 1.00 0.00 H ATOM 277 N CYS A 28 -1.451 5.948 26.751 1.00 13.48 N ATOM 278 CA CYS A 28 -1.711 4.550 26.420 1.00 14.43 C ATOM 279 C CYS A 28 -0.937 4.264 25.141 1.00 16.22 C ATOM 280 O CYS A 28 -0.860 5.135 24.273 1.00 16.16 O ATOM 281 CB CYS A 28 -3.198 4.280 26.193 1.00 14.66 C ATOM 282 SG CYS A 28 -4.298 4.788 27.538 1.00 17.28 S ATOM 283 H CYS A 28 -2.213 6.649 26.656 1.00 0.00 H ATOM 284 N PRO A 29 -0.615 2.995 24.871 1.00 14.42 N ATOM 285 CA PRO A 29 -0.103 2.645 23.540 1.00 13.58 C ATOM 286 C PRO A 29 -1.153 2.858 22.455 1.00 16.55 C ATOM 287 O PRO A 29 -2.354 2.829 22.737 1.00 14.95 O ATOM 288 CB PRO A 29 0.241 1.156 23.679 1.00 15.05 C ATOM 289 CG PRO A 29 0.421 0.942 25.156 1.00 17.54 C ATOM 290 CD PRO A 29 -0.618 1.825 25.767 1.00 13.74 C ATOM 291 N LYS A 30 -0.703 3.048 21.214 1.00 14.41 N ATOM 292 CA LYS A 30 -1.617 3.109 20.083 1.00 14.51 C ATOM 293 C LYS A 30 -2.160 1.713 19.760 1.00 16.11 C ATOM 294 O LYS A 30 -3.298 1.594 19.303 1.00 17.09 O ATOM 295 CB LYS A 30 -0.916 3.707 18.854 1.00 16.59 C ATOM 296 CG LYS A 30 -1.758 3.652 17.588 1.00 17.95 C ATOM 297 CD LYS A 30 -1.109 4.404 16.449 1.00 18.23 C ATOM 298 CE LYS A 30 -1.997 4.469 15.234 1.00 24.27 C ATOM 299 NZ LYS A 30 -3.246 5.235 15.487 1.00 23.82 N ATOM 300 HZ1 LYS A 30 -3.781 4.779 16.253 1.00 0.00 H ATOM 301 HZ2 LYS A 30 -3.005 6.208 15.762 1.00 0.00 H ATOM 302 HZ3 LYS A 30 -3.823 5.251 14.622 1.00 0.00 H ATOM 303 H LYS A 30 0.319 3.154 21.052 1.00 0.00 H ATOM 304 N PHE A 31 -1.352 0.663 19.967 1.00 14.38 N ATOM 305 CA PHE A 31 -1.765 -0.700 19.627 1.00 15.21 C ATOM 306 C PHE A 31 -3.177 -0.993 20.109 1.00 18.89 C ATOM 307 O PHE A 31 -3.493 -0.714 21.261 1.00 17.25 O ATOM 308 CB PHE A 31 -0.782 -1.731 20.198 1.00 17.67 C ATOM 309 CG PHE A 31 0.499 -1.858 19.409 1.00 20.60 C ATOM 310 CD1 PHE A 31 0.481 -2.255 18.083 1.00 23.79 C ATOM 311 CD2 PHE A 31 1.728 -1.649 20.012 1.00 23.67 C ATOM 312 CE1 PHE A 31 1.662 -2.378 17.358 1.00 25.52 C ATOM 313 CE2 PHE A 31 2.908 -1.767 19.286 1.00 27.00 C ATOM 314 CZ PHE A 31 2.869 -2.150 17.969 1.00 25.73 C ATOM 315 H PHE A 31 -0.410 0.820 20.379 1.00 0.00 H ATOM 316 N ASP A 32 -4.031 -1.530 19.220 1.00 18.66 N ATOM 317 CA ASP A 32 -5.459 -1.723 19.490 1.00 18.56 C ATOM 318 C ASP A 32 -5.756 -2.353 20.839 1.00 23.05 C ATOM 319 O ASP A 32 -6.644 -1.879 21.544 1.00 22.80 O ATOM 320 CB ASP A 32 -6.105 -2.584 18.390 1.00 21.41 C ATOM 321 CG ASP A 32 -6.224 -1.899 17.050 1.00 28.93 C ATOM 322 OD1 ASP A 32 -6.240 -0.651 17.020 1.00 30.24 O ATOM 323 OD2 ASP A 32 -6.318 -2.611 16.031 1.00 27.73 O ATOM 324 H ASP A 32 -3.660 -1.823 18.294 1.00 0.00 H ATOM 325 N ASN A 33 -5.051 -3.432 21.191 1.00 21.08 N ATOM 326 CA ASN A 33 -5.361 -4.187 22.405 1.00 20.96 C ATOM 327 C ASN A 33 -4.949 -3.473 23.697 1.00 21.67 C ATOM 328 O ASN A 33 -5.293 -3.947 24.781 1.00 20.93 O ATOM 329 CB ASN A 33 -4.744 -5.590 22.336 1.00 22.13 C ATOM 330 CG ASN A 33 -3.241 -5.626 22.484 1.00 40.46 C ATOM 331 OD1 ASN A 33 -2.526 -4.685 22.118 1.00 27.76 O ATOM 332 ND2 ASN A 33 -2.724 -6.734 22.997 1.00 32.14 N ATOM 333 HD22 ASN A 33 -3.349 -7.509 23.296 1.00 0.00 H ATOM 334 HD21 ASN A 33 -1.693 -6.828 23.100 1.00 0.00 H ATOM 335 H ASN A 33 -4.263 -3.743 20.587 1.00 0.00 H ATOM 336 N LYS A 34 -4.224 -2.345 23.598 1.00 16.72 N ATOM 337 CA LYS A 34 -3.796 -1.586 24.776 1.00 16.43 C ATOM 338 C LYS A 34 -4.283 -0.132 24.746 1.00 17.08 C ATOM 339 O LYS A 34 -3.953 0.634 25.649 1.00 13.81 O ATOM 340 CB LYS A 34 -2.262 -1.608 24.879 1.00 17.52 C ATOM 341 CG LYS A 34 -1.664 -2.981 25.175 1.00 20.81 C ATOM 342 CD LYS A 34 -0.192 -3.022 24.781 1.00 28.55 C ATOM 343 CE LYS A 34 0.633 -4.015 25.559 1.00 29.81 C ATOM 344 NZ LYS A 34 2.062 -3.609 25.586 1.00 32.51 N ATOM 345 HZ1 LYS A 34 2.426 -3.560 24.613 1.00 0.00 H ATOM 346 HZ2 LYS A 34 2.147 -2.676 26.037 1.00 0.00 H ATOM 347 HZ3 LYS A 34 2.610 -4.308 26.127 1.00 0.00 H ATOM 348 H LYS A 34 -3.958 -2.000 22.654 1.00 0.00 H ATOM 349 N LYS A 35 -5.026 0.270 23.706 1.00 15.54 N ATOM 350 CA LYS A 35 -5.459 1.658 23.577 1.00 15.96 C ATOM 351 C LYS A 35 -6.759 1.930 24.320 1.00 16.40 C ATOM 352 O LYS A 35 -7.586 1.033 24.485 1.00 16.01 O ATOM 353 CB LYS A 35 -5.601 2.036 22.091 1.00 21.05 C ATOM 354 CG LYS A 35 -7.039 2.061 21.571 1.00 35.54 C ATOM 355 CD LYS A 35 -7.142 1.999 20.046 1.00 37.39 C ATOM 356 CE LYS A 35 -6.105 2.809 19.301 1.00 34.47 C ATOM 357 NZ LYS A 35 -5.634 2.126 18.063 1.00 22.66 N ATOM 358 HZ1 LYS A 35 -5.209 1.211 18.314 1.00 0.00 H ATOM 359 HZ2 LYS A 35 -6.441 1.971 17.425 1.00 0.00 H ATOM 360 HZ3 LYS A 35 -4.925 2.721 17.589 1.00 0.00 H ATOM 361 H LYS A 35 -5.299 -0.420 22.977 1.00 0.00 H ATOM 362 N CYS A 36 -6.993 3.194 24.669 1.00 13.51 N ATOM 363 CA CYS A 36 -8.267 3.573 25.266 1.00 14.07 C ATOM 364 C CYS A 36 -9.332 3.664 24.192 1.00 16.70 C ATOM 365 O CYS A 36 -9.170 4.430 23.248 1.00 16.66 O ATOM 366 CB CYS A 36 -8.147 4.890 26.017 1.00 14.12 C ATOM 367 SG CYS A 36 -9.580 5.249 27.056 1.00 18.04 S ATOM 368 H CYS A 36 -6.261 3.916 24.514 1.00 0.00 H ATOM 369 N THR A 37 -10.453 2.955 24.365 1.00 15.32 N ATOM 370 CA THR A 37 -11.517 2.961 23.358 1.00 16.05 C ATOM 371 C THR A 37 -12.772 3.736 23.775 1.00 19.51 C ATOM 372 O THR A 37 -13.652 3.937 22.940 1.00 19.75 O ATOM 373 CB THR A 37 -11.870 1.526 22.953 1.00 19.15 C ATOM 374 OG1 THR A 37 -12.397 0.826 24.080 1.00 19.62 O ATOM 375 CG2 THR A 37 -10.677 0.775 22.381 1.00 19.44 C ATOM 376 HG1 THR A 37 -11.720 0.807 24.802 1.00 0.00 H ATOM 377 H THR A 37 -10.571 2.389 25.230 1.00 0.00 H ATOM 378 N LYS A 38 -12.853 4.194 25.031 1.00 16.93 N ATOM 379 CA LYS A 38 -14.015 4.941 25.508 1.00 16.98 C ATOM 380 C LYS A 38 -13.644 5.685 26.780 1.00 19.68 C ATOM 381 O LYS A 38 -12.910 5.145 27.605 1.00 18.18 O ATOM 382 CB LYS A 38 -15.196 3.986 25.772 1.00 19.04 C ATOM 383 CG LYS A 38 -16.464 4.702 26.239 1.00 22.58 C ATOM 384 CD LYS A 38 -17.602 3.742 26.543 1.00 24.23 C ATOM 385 CE LYS A 38 -18.920 4.465 26.721 1.00 29.96 C ATOM 386 NZ LYS A 38 -19.762 3.834 27.764 1.00 42.44 N ATOM 387 HZ1 LYS A 38 -19.964 2.850 27.496 1.00 0.00 H ATOM 388 HZ2 LYS A 38 -19.256 3.850 28.673 1.00 0.00 H ATOM 389 HZ3 LYS A 38 -20.654 4.361 27.853 1.00 0.00 H ATOM 390 H LYS A 38 -12.066 4.013 25.686 1.00 0.00 H ATOM 391 N ASP A 39 -14.163 6.909 26.955 1.00 16.81 N ATOM 392 CA ASP A 39 -13.885 7.691 28.156 1.00 15.75 C ATOM 393 C ASP A 39 -14.299 6.917 29.397 1.00 19.74 C ATOM 394 O ASP A 39 -15.376 6.311 29.424 1.00 18.27 O ATOM 395 CB ASP A 39 -14.615 9.045 28.112 1.00 17.08 C ATOM 396 CG ASP A 39 -14.046 10.004 27.092 1.00 22.06 C ATOM 397 OD1 ASP A 39 -12.805 10.083 26.982 1.00 16.85 O ATOM 398 OD2 ASP A 39 -14.842 10.692 26.415 1.00 25.21 O ATOM 399 H ASP A 39 -14.778 7.310 26.218 1.00 0.00 H ATOM 400 N ASN A 40 -13.452 6.962 30.431 1.00 16.74 N ATOM 401 CA ASN A 40 -13.680 6.299 31.709 1.00 16.20 C ATOM 402 C ASN A 40 -13.518 4.789 31.624 1.00 16.03 C ATOM 403 O ASN A 40 -13.808 4.109 32.600 1.00 15.46 O ATOM 404 CB ASN A 40 -15.046 6.680 32.306 1.00 20.39 C ATOM 405 CG ASN A 40 -14.973 7.085 33.759 1.00 50.35 C ATOM 406 OD1 ASN A 40 -14.197 7.967 34.142 1.00 49.70 O ATOM 407 ND2 ASN A 40 -15.794 6.472 34.601 1.00 41.92 N ATOM 408 HD22 ASN A 40 -16.438 5.733 34.254 1.00 0.00 H ATOM 409 HD21 ASN A 40 -15.794 6.731 35.608 1.00 0.00 H ATOM 410 H ASN A 40 -12.573 7.506 30.316 1.00 0.00 H ATOM 411 N ASN A 41 -12.919 4.265 30.544 1.00 12.97 N ATOM 412 CA ASN A 41 -12.553 2.851 30.543 1.00 12.28 C ATOM 413 C ASN A 41 -11.414 2.621 31.518 1.00 15.54 C ATOM 414 O ASN A 41 -10.729 3.559 31.920 1.00 14.19 O ATOM 415 CB ASN A 41 -12.155 2.365 29.152 1.00 13.78 C ATOM 416 CG ASN A 41 -13.329 1.919 28.324 1.00 20.16 C ATOM 417 OD1 ASN A 41 -14.487 2.067 28.712 1.00 17.90 O ATOM 418 ND2 ASN A 41 -13.060 1.415 27.137 1.00 16.99 N ATOM 419 HD22 ASN A 41 -12.072 1.300 26.833 1.00 0.00 H ATOM 420 HD21 ASN A 41 -13.835 1.132 26.504 1.00 0.00 H ATOM 421 H ASN A 41 -12.717 4.860 29.715 1.00 0.00 H ATOM 422 N LYS A 42 -11.259 1.386 31.955 1.00 14.49 N ATOM 423 CA LYS A 42 -10.205 1.034 32.887 1.00 14.35 C ATOM 424 C LYS A 42 -8.845 1.081 32.213 1.00 15.62 C ATOM 425 O LYS A 42 -8.717 0.722 31.042 1.00 15.13 O ATOM 426 CB LYS A 42 -10.454 -0.379 33.406 1.00 16.33 C ATOM 427 CG LYS A 42 -9.431 -0.832 34.439 1.00 22.10 C ATOM 428 CD LYS A 42 -9.795 -2.167 35.046 1.00 22.39 C ATOM 429 CE LYS A 42 -9.746 -3.295 34.050 1.00 19.05 C ATOM 430 NZ LYS A 42 -8.354 -3.713 33.737 1.00 32.01 N ATOM 431 HZ1 LYS A 42 -7.833 -2.907 33.337 1.00 0.00 H ATOM 432 HZ2 LYS A 42 -7.885 -4.032 34.609 1.00 0.00 H ATOM 433 HZ3 LYS A 42 -8.374 -4.491 33.048 1.00 0.00 H ATOM 434 H LYS A 42 -11.909 0.646 31.623 1.00 0.00 H ATOM 435 N CYS A 43 -7.820 1.495 32.956 1.00 11.82 N ATOM 436 CA CYS A 43 -6.445 1.313 32.517 1.00 11.74 C ATOM 437 C CYS A 43 -5.618 0.888 33.717 1.00 12.25 C ATOM 438 O CYS A 43 -5.985 1.181 34.851 1.00 12.16 O ATOM 439 CB CYS A 43 -5.887 2.578 31.870 1.00 12.33 C ATOM 440 SG CYS A 43 -5.987 4.053 32.914 1.00 15.31 S ATOM 441 H CYS A 43 -8.006 1.958 33.869 1.00 0.00 H ATOM 442 N THR A 44 -4.508 0.194 33.480 1.00 12.08 N ATOM 443 CA THR A 44 -3.595 -0.191 34.555 1.00 12.65 C ATOM 444 C THR A 44 -2.187 0.243 34.215 1.00 15.85 C ATOM 445 O THR A 44 -1.845 0.384 33.045 1.00 13.39 O ATOM 446 CB THR A 44 -3.645 -1.695 34.826 1.00 16.73 C ATOM 447 OG1 THR A 44 -3.294 -2.400 33.634 1.00 16.91 O ATOM 448 CG2 THR A 44 -5.005 -2.152 35.315 1.00 17.13 C ATOM 449 HG1 THR A 44 -2.379 -2.142 33.357 1.00 0.00 H ATOM 450 H THR A 44 -4.284 -0.082 32.503 1.00 0.00 H ATOM 451 N VAL A 45 -1.407 0.557 35.242 1.00 13.11 N ATOM 452 CA VAL A 45 -0.026 0.985 35.080 1.00 14.15 C ATOM 453 C VAL A 45 0.810 0.270 36.121 1.00 15.85 C ATOM 454 O VAL A 45 0.449 0.284 37.293 1.00 17.70 O ATOM 455 CB VAL A 45 0.091 2.512 35.262 1.00 19.14 C ATOM 456 CG1 VAL A 45 1.532 2.977 35.053 1.00 19.49 C ATOM 457 CG2 VAL A 45 -0.862 3.243 34.326 1.00 20.05 C ATOM 458 H VAL A 45 -1.800 0.494 36.203 1.00 0.00 H ATOM 459 N ASP A 46 1.931 -0.331 35.710 1.00 13.55 N ATOM 460 CA ASP A 46 2.908 -0.888 36.634 1.00 13.85 C ATOM 461 C ASP A 46 4.086 0.063 36.607 1.00 15.34 C ATOM 462 O ASP A 46 4.650 0.290 35.542 1.00 15.46 O ATOM 463 CB ASP A 46 3.321 -2.292 36.197 1.00 16.04 C ATOM 464 CG ASP A 46 4.265 -2.980 37.161 1.00 23.36 C ATOM 465 OD1 ASP A 46 5.247 -2.340 37.586 1.00 21.50 O ATOM 466 OD2 ASP A 46 4.034 -4.164 37.472 1.00 25.56 O ATOM 467 H ASP A 46 2.112 -0.404 34.689 1.00 0.00 H ATOM 468 N THR A 47 4.382 0.711 37.737 1.00 13.38 N ATOM 469 CA THR A 47 5.386 1.774 37.758 1.00 13.80 C ATOM 470 C THR A 47 6.820 1.249 37.694 1.00 16.75 C ATOM 471 O THR A 47 7.735 2.036 37.449 1.00 16.68 O ATOM 472 CB THR A 47 5.179 2.678 38.972 1.00 18.34 C ATOM 473 OG1 THR A 47 5.375 1.915 40.158 1.00 18.08 O ATOM 474 CG2 THR A 47 3.804 3.337 38.979 1.00 19.45 C ATOM 475 HG1 THR A 47 5.242 2.496 40.949 1.00 0.00 H ATOM 476 H THR A 47 3.890 0.455 38.617 1.00 0.00 H ATOM 477 N TYR A 48 7.040 -0.054 37.907 1.00 13.46 N ATOM 478 CA TYR A 48 8.385 -0.604 37.774 1.00 13.67 C ATOM 479 C TYR A 48 8.717 -0.888 36.306 1.00 17.35 C ATOM 480 O TYR A 48 9.782 -0.493 35.838 1.00 19.13 O ATOM 481 CB TYR A 48 8.538 -1.877 38.613 1.00 14.04 C ATOM 482 CG TYR A 48 9.859 -2.580 38.395 1.00 15.38 C ATOM 483 CD1 TYR A 48 11.035 -2.072 38.929 1.00 17.13 C ATOM 484 CD2 TYR A 48 9.936 -3.737 37.631 1.00 16.18 C ATOM 485 CE1 TYR A 48 12.248 -2.728 38.751 1.00 16.75 C ATOM 486 CE2 TYR A 48 11.146 -4.381 37.416 1.00 18.12 C ATOM 487 CZ TYR A 48 12.307 -3.858 37.956 1.00 18.36 C ATOM 488 OH TYR A 48 13.506 -4.506 37.780 1.00 22.13 O ATOM 489 HH TYR A 48 14.225 -3.995 38.230 1.00 0.00 H ATOM 490 H TYR A 48 6.249 -0.677 38.168 1.00 0.00 H ATOM 491 N ASN A 49 7.849 -1.625 35.606 1.00 16.38 N ATOM 492 CA ASN A 49 8.127 -2.059 34.234 1.00 16.79 C ATOM 493 C ASN A 49 7.458 -1.154 33.179 1.00 18.20 C ATOM 494 O ASN A 49 7.704 -1.332 31.986 1.00 17.66 O ATOM 495 CB ASN A 49 7.709 -3.531 34.048 1.00 16.28 C ATOM 496 CG ASN A 49 6.235 -3.779 34.227 1.00 24.42 C ATOM 497 OD1 ASN A 49 5.422 -2.872 34.111 1.00 22.08 O ATOM 498 ND2 ASN A 49 5.845 -5.018 34.492 1.00 19.88 N ATOM 499 HD22 ASN A 49 6.551 -5.776 34.587 1.00 0.00 H ATOM 500 HD21 ASN A 49 4.833 -5.232 34.605 1.00 0.00 H ATOM 501 H ASN A 49 6.949 -1.899 36.049 1.00 0.00 H ATOM 502 N ASN A 50 6.641 -0.176 33.617 1.00 15.76 N ATOM 503 CA ASN A 50 5.883 0.727 32.739 1.00 14.96 C ATOM 504 C ASN A 50 4.942 -0.012 31.784 1.00 16.93 C ATOM 505 O ASN A 50 4.687 0.457 30.670 1.00 16.14 O ATOM 506 CB ASN A 50 6.799 1.664 31.963 1.00 15.51 C ATOM 507 CG ASN A 50 6.113 2.953 31.589 1.00 14.96 C ATOM 508 OD1 ASN A 50 5.302 3.500 32.343 1.00 19.05 O ATOM 509 ND2 ASN A 50 6.447 3.503 30.436 1.00 14.33 N ATOM 510 HD22 ASN A 50 7.132 3.029 29.813 1.00 0.00 H ATOM 511 HD21 ASN A 50 6.026 4.410 30.151 1.00 0.00 H ATOM 512 H ASN A 50 6.540 -0.052 34.645 1.00 0.00 H ATOM 513 N ALA A 51 4.374 -1.126 32.240 1.00 14.82 N ATOM 514 CA ALA A 51 3.343 -1.809 31.468 1.00 14.90 C ATOM 515 C ALA A 51 2.077 -0.971 31.577 1.00 17.47 C ATOM 516 O ALA A 51 1.563 -0.796 32.676 1.00 16.83 O ATOM 517 CB ALA A 51 3.095 -3.198 32.030 1.00 16.54 C ATOM 518 H ALA A 51 4.669 -1.514 33.159 1.00 0.00 H ATOM 519 N VAL A 52 1.658 -0.348 30.473 1.00 14.45 N ATOM 520 CA VAL A 52 0.462 0.483 30.438 1.00 15.56 C ATOM 521 C VAL A 52 -0.553 -0.224 29.565 1.00 17.24 C ATOM 522 O VAL A 52 -0.296 -0.455 28.383 1.00 16.96 O ATOM 523 CB VAL A 52 0.769 1.896 29.904 1.00 20.35 C ATOM 524 CG1 VAL A 52 -0.491 2.761 29.893 1.00 19.76 C ATOM 525 CG2 VAL A 52 1.857 2.557 30.742 1.00 20.83 C ATOM 526 H VAL A 52 2.210 -0.461 29.599 1.00 0.00 H ATOM 527 N ASP A 53 -1.708 -0.562 30.138 1.00 14.62 N ATOM 528 CA ASP A 53 -2.763 -1.273 29.421 1.00 13.76 C ATOM 529 C ASP A 53 -4.084 -0.528 29.589 1.00 16.10 C ATOM 530 O ASP A 53 -4.604 -0.447 30.696 1.00 15.57 O ATOM 531 CB ASP A 53 -2.884 -2.709 29.956 1.00 15.50 C ATOM 532 CG ASP A 53 -3.930 -3.548 29.253 1.00 21.27 C ATOM 533 OD1 ASP A 53 -4.150 -3.332 28.041 1.00 21.76 O ATOM 534 OD2 ASP A 53 -4.511 -4.439 29.908 1.00 25.96 O ATOM 535 H ASP A 53 -1.864 -0.309 31.135 1.00 0.00 H ATOM 536 N CYS A 54 -4.614 0.020 28.498 1.00 14.29 N ATOM 537 CA CYS A 54 -5.876 0.747 28.525 1.00 14.31 C ATOM 538 C CYS A 54 -6.912 -0.078 27.794 1.00 18.27 C ATOM 539 O CYS A 54 -6.560 -0.886 26.937 1.00 18.25 O ATOM 540 CB CYS A 54 -5.699 2.124 27.897 1.00 14.60 C ATOM 541 SG CYS A 54 -4.349 3.087 28.635 1.00 17.64 S ATOM 542 H CYS A 54 -4.109 -0.074 27.594 1.00 0.00 H ATOM 543 N ASP A 55 -8.174 0.040 28.190 1.00 16.46 N ATOM 544 CA ASP A 55 -9.237 -0.794 27.626 1.00 16.87 C ATOM 545 C ASP A 55 -10.114 -0.012 26.662 1.00 19.58 C ATOM 546 O ASP A 55 -10.785 -0.654 25.831 1.00 23.28 O ATOM 547 CB ASP A 55 -10.106 -1.383 28.746 1.00 20.02 C ATOM 548 CG ASP A 55 -9.393 -2.400 29.608 1.00 31.49 C ATOM 549 OD1 ASP A 55 -8.176 -2.590 29.418 1.00 31.94 O ATOM 550 OD2 ASP A 55 -10.054 -3.008 30.472 1.00 39.31 O ATOM 551 OXT ASP A 55 -10.204 1.225 26.786 1.00 19.54 O ATOM 552 H ASP A 55 -8.413 0.742 28.919 1.00 0.00 H TER 553 ASP A 55 HETATM 554 O HOH 1 -9.373 12.886 26.037 1.00 25.71 O HETATM 555 O HOH 2 5.454 5.495 12.422 1.00 24.71 O HETATM 556 O HOH 3 -6.669 7.274 14.612 1.00 32.49 O HETATM 557 O HOH 4 6.308 3.019 42.377 1.00 25.54 O HETATM 558 O HOH 5 3.932 6.404 49.713 1.00 20.96 O HETATM 559 O HOH 6 -7.724 -1.614 23.965 1.00 27.54 O HETATM 560 O HOH 7 -6.712 -3.539 27.339 1.00 33.81 O HETATM 561 O HOH 8 -11.824 11.797 25.188 1.00 20.93 O HETATM 562 O HOH 9 4.318 7.105 35.031 1.00 34.35 O HETATM 563 O HOH 10 -2.136 6.206 45.099 1.00 42.42 O HETATM 564 O HOH 11 11.105 1.839 35.979 1.00 35.07 O HETATM 565 O HOH 12 9.195 13.393 48.888 1.00 38.95 O HETATM 566 O HOH 13 -16.795 0.763 28.204 1.00 21.27 O HETATM 567 O HOH 14 -2.413 15.247 27.105 1.00 33.46 O HETATM 568 O HOH 15 9.891 -0.650 30.555 1.00 16.95 O HETATM 569 O HOH 16 1.033 -5.592 30.076 1.00 35.98 O HETATM 570 O HOH 17 5.795 4.007 34.953 1.00 32.48 O HETATM 571 O HOH 18 4.069 5.785 31.572 1.00 43.43 O HETATM 572 O HOH 19 3.979 6.897 38.887 1.00 24.36 O HETATM 573 O HOH 20 -0.581 -2.626 33.211 1.00 20.95 O HETATM 574 O HOH 21 -0.160 -5.091 20.857 1.00 32.87 O HETATM 575 O HOH 22 -3.752 4.422 42.136 1.00 30.14 O HETATM 576 O HOH 23 -6.575 -2.237 31.589 1.00 25.79 O HETATM 577 O HOH 24 1.773 4.599 48.362 1.00 19.89 O HETATM 578 O HOH 25 -8.102 8.136 37.739 1.00 37.10 O HETATM 579 O HOH 26 -6.670 12.647 29.734 1.00 29.31 O HETATM 580 O HOH 27 -2.168 12.203 23.508 1.00 31.73 O HETATM 581 O HOH 28 -4.592 -4.619 32.711 1.00 34.50 O HETATM 582 O HOH 29 4.776 -3.189 25.837 1.00 23.33 O HETATM 583 O HOH 30 -8.628 -5.232 31.450 1.00 33.07 O HETATM 584 O HOH 31 1.027 2.501 46.814 1.00 30.25 O HETATM 585 O HOH 32 -17.593 7.243 27.975 1.00 33.22 O HETATM 586 O HOH 33 -2.980 15.275 41.989 1.00 29.54 O HETATM 587 O HOH 34 5.391 -3.031 40.403 1.00 20.34 O HETATM 588 O HOH 35 -8.773 9.979 32.632 1.00 34.04 O HETATM 589 O HOH 36 2.389 -1.117 27.550 1.00 24.95 O HETATM 590 O HOH 37 -4.155 -2.177 40.507 1.00 34.79 O HETATM 591 O HOH 38 3.347 9.000 28.867 1.00 31.70 O HETATM 592 O HOH 39 5.869 1.947 14.121 1.00 20.09 O HETATM 593 O HOH 40 -8.718 16.067 28.993 1.00 37.35 O HETATM 594 O HOH 41 -7.483 9.892 39.813 1.00 26.72 O HETATM 595 O HOH 42 6.592 -5.608 37.801 1.00 25.49 O HETATM 596 O HOH 43 -15.726 8.041 24.691 1.00 23.58 O HETATM 597 O HOH 44 5.759 0.443 18.501 1.00 34.75 O HETATM 598 O HOH 45 1.730 13.777 37.405 1.00 35.94 O HETATM 599 O HOH 46 -15.156 0.160 25.284 1.00 30.06 O HETATM 600 O HOH 47 -12.785 13.211 28.649 1.00 41.17 O HETATM 601 O HOH 48 4.928 12.711 42.945 1.00 32.25 O HETATM 602 O HOH 49 -12.067 9.623 31.644 1.00 33.37 O HETATM 603 O HOH 50 -8.586 -3.643 25.407 1.00 40.95 O HETATM 604 O HOH 51 -7.136 14.006 43.246 1.00 43.53 O HETATM 605 O HOH 52 -3.996 9.226 48.150 1.00 41.69 O HETATM 606 O HOH 53 -4.684 -0.023 43.725 1.00 45.64 O HETATM 607 O HOH 54 -3.956 4.233 44.829 1.00 34.95 O HETATM 608 O HOH 55 -9.558 11.071 41.329 1.00 36.76 O HETATM 609 O3 T A 3 3.904 1.760 20.521 1.00 -0.48 O HETATM 610 S1 T A 3 2.583 2.257 20.065 1.00 -0.17 S HETATM 611 O1 T A 3 2.270 3.534 20.743 1.00 -0.48 O HETATM 612 O2 T A 3 1.569 1.249 20.433 1.00 -0.48 O HETATM 613 C1 T A 3 2.644 2.489 18.468 1.00 0.03 C HETATM 614 C24 T A 3 2.258 1.473 17.579 1.00 -0.05 C HETATM 615 C23 T A 3 2.369 1.617 16.190 1.00 -0.01 C HETATM 616 C22 T A 3 1.946 0.490 15.261 1.00 0.01 C HETATM 617 C21 T A 3 0.578 0.757 14.651 1.00 -0.01 C HETATM 618 C26 T A 3 0.485 1.436 13.331 1.00 0.09 C HETATM 619 C17 T A 3 -0.861 1.682 12.763 1.00 -0.01 C HETATM 620 C16 T A 3 -0.999 2.446 11.459 1.00 0.01 C HETATM 621 C15 T A 3 -1.197 3.927 11.721 1.00 -0.01 C HETATM 622 C14 T A 3 -2.475 4.480 11.732 1.00 -0.05 C HETATM 623 C13 T A 3 -2.686 5.849 11.920 1.00 0.03 C HETATM 624 C12 T A 3 -1.619 6.724 12.141 1.00 -0.05 C HETATM 625 C11 T A 3 -0.302 6.273 12.158 1.00 -0.01 C HETATM 626 C10 T A 3 0.819 7.251 12.454 1.00 0.01 C HETATM 627 C9 T A 3 1.257 7.132 13.903 1.00 -0.01 C HETATM 628 C8 T A 3 0.638 7.863 14.916 1.00 -0.05 C HETATM 629 C7 T A 3 1.028 7.734 16.257 1.00 0.03 C HETATM 630 C6 T A 3 2.090 6.908 16.633 1.00 -0.05 C HETATM 631 C5 T A 3 2.789 6.155 15.695 1.00 -0.01 C HETATM 632 C4 T A 3 3.916 5.245 16.142 1.00 0.01 C HETATM 633 C3 T A 3 3.350 3.929 16.626 1.00 -0.01 C HETATM 634 C2 T A 3 3.177 3.692 17.986 1.00 -0.05 C HETATM 635 H4 T A 3 3.463 4.461 18.694 1.00 0.05 H HETATM 636 C25 T A 3 2.978 2.866 15.659 1.00 0.09 C HETATM 637 O13 T A 3 3.176 3.062 14.328 1.00 -0.34 O HETATM 638 H5 T A 3 2.888 2.293 13.850 1.00 0.24 H HETATM 639 H6 T A 3 4.595 5.062 15.296 1.00 0.05 H HETATM 640 H7 T A 3 4.472 5.727 16.960 1.00 0.05 H HETATM 641 C28 T A 3 2.380 6.234 14.268 1.00 0.09 C HETATM 642 O16 T A 3 3.020 5.526 13.303 1.00 -0.34 O HETATM 643 H10 T A 3 2.953 4.598 13.495 1.00 0.24 H HETATM 644 H8 T A 3 2.375 6.853 17.677 1.00 0.05 H HETATM 645 S2 T A 3 0.286 8.571 17.404 1.00 -0.17 S HETATM 646 O4 T A 3 -0.285 7.636 18.399 1.00 -0.48 O HETATM 647 O5 T A 3 1.270 9.442 18.087 1.00 -0.48 O HETATM 648 O6 T A 3 -0.801 9.394 16.833 1.00 -0.48 O HETATM 649 H9 T A 3 -0.163 8.547 14.661 1.00 0.05 H HETATM 650 H11 T A 3 1.674 7.032 11.798 1.00 0.05 H HETATM 651 H12 T A 3 0.465 8.275 12.265 1.00 0.05 H HETATM 652 C27 T A 3 -0.032 4.835 11.903 1.00 0.09 C HETATM 653 O15 T A 3 1.236 4.355 11.814 1.00 -0.34 O HETATM 654 H15 T A 3 1.694 4.520 12.630 1.00 0.24 H HETATM 655 H13 T A 3 -1.821 7.777 12.303 1.00 0.05 H HETATM 656 S3 T A 3 -4.183 6.417 11.886 1.00 -0.17 S HETATM 657 O7 T A 3 -4.174 7.886 11.695 1.00 -0.48 O HETATM 658 O8 T A 3 -4.828 6.083 13.169 1.00 -0.48 O HETATM 659 O9 T A 3 -4.931 5.777 10.780 1.00 -0.48 O HETATM 660 H14 T A 3 -3.331 3.830 11.591 1.00 0.05 H HETATM 661 H16 T A 3 -0.087 2.304 10.860 1.00 0.05 H HETATM 662 H17 T A 3 -1.866 2.059 10.904 1.00 0.05 H HETATM 663 C18 T A 3 -1.974 1.143 13.419 1.00 -0.05 C HETATM 664 C19 T A 3 -1.858 0.469 14.650 1.00 0.03 C HETATM 665 C20 T A 3 -0.591 0.241 15.219 1.00 -0.05 C HETATM 666 H20 T A 3 -0.519 -0.352 16.124 1.00 0.05 H HETATM 667 S4 T A 3 -3.194 -0.097 15.361 1.00 -0.17 S HETATM 668 O11 T A 3 -2.827 -0.998 16.475 1.00 -0.48 O HETATM 669 O10 T A 3 -3.980 -0.874 14.374 1.00 -0.48 O HETATM 670 O12 T A 3 -3.981 1.039 15.888 1.00 -0.48 O HETATM 671 H18 T A 3 -2.953 1.248 12.966 1.00 0.05 H HETATM 672 O14 T A 3 1.600 1.902 12.704 1.00 -0.34 O HETATM 673 H19 T A 3 1.554 2.849 12.640 1.00 0.24 H HETATM 674 H2 T A 3 1.906 -0.449 15.833 1.00 0.05 H HETATM 675 H3 T A 3 2.686 0.396 14.453 1.00 0.05 H HETATM 676 H1 T A 3 1.861 0.547 17.980 1.00 0.05 H CONECT 1 2 6 7 8 CONECT 6 1 CONECT 7 1 CONECT 8 1 CONECT 68 67 367 CONECT 139 138 440 CONECT 282 281 541 CONECT 367 68 366 CONECT 440 139 439 CONECT 541 282 540 CONECT 609 610 CONECT 610 609 611 612 613 CONECT 611 610 CONECT 612 610 CONECT 613 610 614 634 CONECT 614 613 615 676 CONECT 615 614 616 636 CONECT 616 615 617 674 675 CONECT 617 616 618 665 CONECT 618 617 619 672 CONECT 619 618 620 663 CONECT 620 619 621 661 662 CONECT 621 620 622 652 CONECT 622 621 623 660 CONECT 623 622 624 656 CONECT 624 623 625 655 CONECT 625 624 626 652 CONECT 626 625 627 650 651 CONECT 627 626 628 641 CONECT 628 627 629 649 CONECT 629 628 630 645 CONECT 630 629 631 644 CONECT 631 630 632 641 CONECT 632 631 633 639 640 CONECT 633 632 634 636 CONECT 634 613 633 635 CONECT 635 634 CONECT 636 615 633 637 CONECT 637 636 638 CONECT 638 637 CONECT 639 632 CONECT 640 632 CONECT 641 627 631 642 CONECT 642 641 643 CONECT 643 642 CONECT 644 630 CONECT 645 629 646 647 648 CONECT 646 645 CONECT 647 645 CONECT 648 645 CONECT 649 628 CONECT 650 626 CONECT 651 626 CONECT 652 621 625 653 CONECT 653 652 654 CONECT 654 653 CONECT 655 624 CONECT 656 623 657 658 659 CONECT 657 656 CONECT 658 656 CONECT 659 656 CONECT 660 622 CONECT 661 620 CONECT 662 620 CONECT 663 619 664 671 CONECT 664 663 665 667 CONECT 665 617 664 666 CONECT 666 665 CONECT 667 664 668 669 670 CONECT 668 667 CONECT 669 667 CONECT 670 667 CONECT 671 663 CONECT 672 618 673 CONECT 673 672 CONECT 674 616 CONECT 675 616 CONECT 676 614 MASTER 0 0 0 0 0 0 0 0 675 1 78 5 END
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Structure:
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Related entries of code: 6ha4
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
6haj
RCSB PDB
PDBbind
55aa, >6HAJ_1|Chains... at 100%
6hah
RCSB PDB
PDBbind
55aa, >6HAH_1|Chain... 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
6ha4
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
PAF
Ligand Name
T3Y
EC.Number
E.C.-.-.-.-
Resolution
1.33(Å)
Affinity (Kd/Ki/IC50)
Kd=107uM
Release Year
2019
Protein/NA Sequence
Check fasta file
Primary Reference
(2019) Iucrj Vol. 6: pp. 238-247
Ligand Properties
Formula
C
2
8
H
3
2
O
1
6
S
4
Molecular Weight
752.804
Exact Mass
752.057
No. of atoms
80
No. of bonds
84
Polar Surface Area
424.88
LOGP Value
1.58 (
Computed with XLOGP3
)
7.52 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 4
No. of Hydrogen Bond Acceptors: 16
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 16
No. of Rings: 5
Canonical SMILES
Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(O)(O)O)cc(c4)S(O)(O)O)O)c3O)S(O)(O)O)S(O)(O)O
InChI String
InChI=1S/C28H32O16S4/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35/h5-12,29-44H,1-4H2
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):
B6HWK0
Entrez Gene ID
NCBI Entrez Gene ID:
8315292
ASD
Information of known allosteric effects of PDB entries
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