Browse entries in the PDBbind-CN Database
HEADER 5WXH_COMPLEX COMPND 5WXH_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 63 SER MET TYR VAL ILE ARG ASP GLU TRP GLY ASN GLN ILE SEQRES 2 A 63 TRP ILE CYS PRO GLY CYS ASN LYS PRO ASP ASP GLY SER SEQRES 3 A 63 PRO MET ILE GLY CYS ASP ASP CYS ASP ASP TRP TYR HIS SEQRES 4 A 63 TRP PRO CYS VAL GLY ILE MET THR ALA PRO PRO GLU GLU SEQRES 5 A 63 MET GLN TRP PHE CYS PRO LYS CYS ALA ASN LYS HET ZN A 1 1 HET ZN A 2 1 HET ALA A 157 123 ATOM 1 N SER A 855 43.145 15.012 28.247 1.00 25.05 N ATOM 2 CA SER A 855 42.680 13.629 28.292 1.00 18.86 C ATOM 3 C SER A 855 41.299 13.500 27.670 1.00 17.54 C ATOM 4 O SER A 855 40.603 14.493 27.460 1.00 19.78 O ATOM 5 CB SER A 855 42.658 13.110 29.726 1.00 16.90 C ATOM 6 OG SER A 855 41.844 13.928 30.551 1.00 23.28 O ATOM 7 HG SER A 855 40.918 13.931 30.200 1.00 0.00 H ATOM 8 HN3 SER A 855 42.483 15.616 28.774 1.00 0.00 H ATOM 9 HN2 SER A 855 43.193 15.328 27.257 1.00 0.00 H ATOM 10 HN1 SER A 855 44.090 15.073 28.678 1.00 0.00 H ATOM 11 N MET A 856 40.899 12.267 27.378 1.00 14.45 N ATOM 12 CA MET A 856 39.591 12.030 26.775 1.00 13.34 C ATOM 13 C MET A 856 39.143 10.642 27.194 1.00 12.92 C ATOM 14 O MET A 856 39.762 9.647 26.803 1.00 12.38 O ATOM 15 CB MET A 856 39.652 12.154 25.254 1.00 16.39 C ATOM 16 CG MET A 856 38.354 11.800 24.533 1.00 19.44 C ATOM 17 SD MET A 856 36.906 12.703 25.121 1.00 22.87 S ATOM 18 CE MET A 856 37.472 14.400 25.028 1.00 27.12 C ATOM 19 H MET A 856 41.525 11.462 27.581 1.00 0.00 H ATOM 20 N TYR A 857 38.071 10.585 27.978 1.00 11.77 N ATOM 21 CA TYR A 857 37.564 9.339 28.526 1.00 12.57 C ATOM 22 C TYR A 857 36.123 9.073 28.119 1.00 12.15 C ATOM 23 O TYR A 857 35.469 8.213 28.713 1.00 16.35 O ATOM 24 CB TYR A 857 37.720 9.324 30.052 1.00 12.98 C ATOM 25 CG TYR A 857 39.139 9.077 30.494 1.00 12.11 C ATOM 26 CD1 TYR A 857 39.638 7.787 30.548 1.00 12.59 C ATOM 27 CD2 TYR A 857 39.987 10.123 30.834 1.00 13.57 C ATOM 28 CE1 TYR A 857 40.933 7.533 30.928 1.00 13.19 C ATOM 29 CE2 TYR A 857 41.298 9.882 31.226 1.00 14.34 C ATOM 30 CZ TYR A 857 41.757 8.583 31.278 1.00 13.89 C ATOM 31 OH TYR A 857 43.059 8.341 31.670 1.00 16.29 O ATOM 32 HH TYR A 857 43.231 7.366 31.655 1.00 0.00 H ATOM 33 H TYR A 857 37.575 11.469 28.209 1.00 0.00 H ATOM 34 N VAL A 858 35.611 9.783 27.127 1.00 12.19 N ATOM 35 CA VAL A 858 34.280 9.528 26.597 1.00 14.20 C ATOM 36 C VAL A 858 34.426 8.986 25.186 1.00 15.09 C ATOM 37 O VAL A 858 35.246 9.475 24.397 1.00 16.21 O ATOM 38 CB VAL A 858 33.414 10.800 26.618 1.00 15.70 C ATOM 39 CG1 VAL A 858 32.050 10.533 26.003 1.00 19.37 C ATOM 40 CG2 VAL A 858 33.262 11.288 28.037 1.00 17.67 C ATOM 41 H VAL A 858 36.179 10.549 26.712 1.00 0.00 H ATOM 42 N ILE A 859 33.644 7.957 24.881 1.00 13.17 N ATOM 43 CA ILE A 859 33.607 7.335 23.565 1.00 13.07 C ATOM 44 C ILE A 859 32.212 7.541 23.000 1.00 13.50 C ATOM 45 O ILE A 859 31.216 7.303 23.692 1.00 13.01 O ATOM 46 CB ILE A 859 33.948 5.837 23.664 1.00 13.18 C ATOM 47 CG1 ILE A 859 35.434 5.670 24.017 1.00 15.07 C ATOM 48 CG2 ILE A 859 33.568 5.097 22.368 1.00 15.73 C ATOM 49 CD1 ILE A 859 35.793 4.305 24.509 1.00 16.93 C ATOM 50 H ILE A 859 33.024 7.574 25.623 1.00 0.00 H ATOM 51 N ARG A 860 32.136 7.980 21.754 1.00 13.09 N ATOM 52 CA ARG A 860 30.873 8.011 21.026 1.00 13.14 C ATOM 53 C ARG A 860 30.731 6.675 20.296 1.00 12.90 C ATOM 54 O ARG A 860 31.513 6.366 19.387 1.00 13.62 O ATOM 55 CB ARG A 860 30.874 9.188 20.056 1.00 15.31 C ATOM 56 CG ARG A 860 29.609 9.323 19.224 1.00 17.96 C ATOM 57 CD ARG A 860 28.441 9.826 20.047 1.00 17.10 C ATOM 58 NE ARG A 860 28.644 11.192 20.531 1.00 16.67 N ATOM 59 CZ ARG A 860 27.740 11.881 21.217 1.00 19.15 C ATOM 60 NH1 ARG A 860 28.006 13.121 21.621 1.00 19.88 N ATOM 61 NH2 ARG A 860 26.571 11.329 21.506 1.00 17.52 N ATOM 62 HE ARG A 860 29.554 11.652 20.325 1.00 0.00 H ATOM 63 HH12 ARG A 860 27.295 13.657 22.158 1.00 0.00 H ATOM 64 HH11 ARG A 860 28.925 13.554 21.400 1.00 0.00 H ATOM 65 HH22 ARG A 860 25.861 11.866 22.043 1.00 0.00 H ATOM 66 HH21 ARG A 860 26.363 10.358 21.196 1.00 0.00 H ATOM 67 H ARG A 860 33.001 8.312 21.281 1.00 0.00 H ATOM 68 N ASP A 861 29.760 5.861 20.707 1.00 13.11 N ATOM 69 CA ASP A 861 29.659 4.502 20.181 1.00 15.18 C ATOM 70 C ASP A 861 28.862 4.455 18.878 1.00 15.37 C ATOM 71 O ASP A 861 28.400 5.472 18.361 1.00 14.80 O ATOM 72 CB ASP A 861 29.163 3.510 21.242 1.00 16.50 C ATOM 73 CG ASP A 861 27.678 3.678 21.602 1.00 15.46 C ATOM 74 OD1 ASP A 861 26.914 4.346 20.877 1.00 14.07 O ATOM 75 OD2 ASP A 861 27.268 3.085 22.621 1.00 17.79 O ATOM 76 H ASP A 861 29.068 6.196 21.408 1.00 0.00 H ATOM 77 N GLU A 862 28.709 3.245 18.335 1.00 15.64 N ATOM 78 CA GLU A 862 28.082 3.092 17.028 1.00 16.65 C ATOM 79 C GLU A 862 26.576 3.312 17.067 1.00 17.18 C ATOM 80 O GLU A 862 25.948 3.367 16.006 1.00 20.83 O ATOM 81 CB GLU A 862 28.391 1.712 16.439 1.00 18.27 C ATOM 82 CG GLU A 862 27.814 0.550 17.230 1.00 19.90 C ATOM 83 CD GLU A 862 28.769 -0.008 18.270 1.00 25.49 C ATOM 84 OE1 GLU A 862 29.551 0.765 18.867 1.00 22.96 O ATOM 85 OE2 GLU A 862 28.743 -1.239 18.484 1.00 31.40 O ATOM 86 H GLU A 862 29.040 2.404 18.849 1.00 0.00 H ATOM 87 N TRP A 863 25.978 3.420 18.251 1.00 14.76 N ATOM 88 CA TRP A 863 24.564 3.730 18.397 1.00 15.48 C ATOM 89 C TRP A 863 24.316 5.219 18.554 1.00 13.68 C ATOM 90 O TRP A 863 23.158 5.623 18.675 1.00 15.94 O ATOM 91 CB TRP A 863 23.979 2.976 19.599 1.00 15.51 C ATOM 92 CG TRP A 863 24.440 1.568 19.643 1.00 16.85 C ATOM 93 CD1 TRP A 863 25.247 0.996 20.579 1.00 17.83 C ATOM 94 CD2 TRP A 863 24.148 0.550 18.685 1.00 17.32 C ATOM 95 NE1 TRP A 863 25.483 -0.322 20.259 1.00 19.08 N ATOM 96 CE2 TRP A 863 24.812 -0.621 19.101 1.00 16.97 C ATOM 97 CE3 TRP A 863 23.377 0.511 17.518 1.00 14.71 C ATOM 98 CZ2 TRP A 863 24.734 -1.818 18.381 1.00 16.64 C ATOM 99 CZ3 TRP A 863 23.301 -0.681 16.810 1.00 17.37 C ATOM 100 CH2 TRP A 863 23.970 -1.822 17.248 1.00 15.76 C ATOM 101 HE1 TRP A 863 26.073 -0.982 20.805 1.00 0.00 H ATOM 102 H TRP A 863 26.547 3.276 19.110 1.00 0.00 H ATOM 103 N GLY A 864 25.375 6.035 18.583 1.00 14.86 N ATOM 104 CA GLY A 864 25.250 7.457 18.824 1.00 15.45 C ATOM 105 C GLY A 864 25.272 7.860 20.284 1.00 13.34 C ATOM 106 O GLY A 864 25.070 9.043 20.595 1.00 15.09 O ATOM 107 H GLY A 864 26.322 5.634 18.427 1.00 0.00 H ATOM 108 N ASN A 865 25.481 6.919 21.188 1.00 11.56 N ATOM 109 CA ASN A 865 25.502 7.191 22.614 1.00 11.86 C ATOM 110 C ASN A 865 26.919 7.511 23.084 1.00 12.33 C ATOM 111 O ASN A 865 27.914 7.244 22.404 1.00 12.93 O ATOM 112 CB ASN A 865 24.971 5.987 23.388 1.00 12.97 C ATOM 113 CG ASN A 865 23.465 5.882 23.331 1.00 13.07 C ATOM 114 OD1 ASN A 865 22.780 6.820 22.940 1.00 12.54 O ATOM 115 ND2 ASN A 865 22.945 4.733 23.719 1.00 14.46 N ATOM 116 HD22 ASN A 865 23.566 3.964 24.043 1.00 0.00 H ATOM 117 HD21 ASN A 865 21.914 4.596 23.700 1.00 0.00 H ATOM 118 H ASN A 865 25.637 5.943 20.864 1.00 0.00 H ATOM 119 N GLN A 866 27.005 8.087 24.266 1.00 12.92 N ATOM 120 CA GLN A 866 28.284 8.293 24.918 1.00 11.12 C ATOM 121 C GLN A 866 28.518 7.205 25.951 1.00 13.13 C ATOM 122 O GLN A 866 27.606 6.835 26.704 1.00 14.44 O ATOM 123 CB GLN A 866 28.360 9.677 25.553 1.00 15.91 C ATOM 124 CG GLN A 866 28.500 10.779 24.522 1.00 17.19 C ATOM 125 CD GLN A 866 28.621 12.150 25.141 1.00 21.97 C ATOM 126 OE1 GLN A 866 29.649 12.816 24.992 1.00 25.23 O ATOM 127 NE2 GLN A 866 27.574 12.590 25.826 1.00 21.72 N ATOM 128 HE22 GLN A 866 26.729 11.992 25.925 1.00 0.00 H ATOM 129 HE21 GLN A 866 27.598 13.533 26.264 1.00 0.00 H ATOM 130 H GLN A 866 26.136 8.401 24.742 1.00 0.00 H ATOM 131 N ILE A 867 29.743 6.684 25.962 1.00 12.92 N ATOM 132 CA ILE A 867 30.200 5.718 26.950 1.00 14.33 C ATOM 133 C ILE A 867 31.319 6.381 27.737 1.00 13.59 C ATOM 134 O ILE A 867 32.258 6.924 27.145 1.00 14.08 O ATOM 135 CB ILE A 867 30.715 4.429 26.276 1.00 16.63 C ATOM 136 CG1 ILE A 867 29.636 3.781 25.388 1.00 19.22 C ATOM 137 CG2 ILE A 867 31.215 3.444 27.325 1.00 20.28 C ATOM 138 CD1 ILE A 867 30.113 2.529 24.685 1.00 25.21 C ATOM 139 H ILE A 867 30.411 6.984 25.223 1.00 0.00 H ATOM 140 N TRP A 868 31.228 6.335 29.059 1.00 12.14 N ATOM 141 CA TRP A 868 32.249 6.909 29.924 1.00 11.51 C ATOM 142 C TRP A 868 33.201 5.817 30.377 1.00 13.29 C ATOM 143 O TRP A 868 32.767 4.732 30.775 1.00 14.53 O ATOM 144 CB TRP A 868 31.618 7.579 31.145 1.00 13.17 C ATOM 145 CG TRP A 868 31.103 8.948 30.874 1.00 14.20 C ATOM 146 CD1 TRP A 868 31.738 10.118 31.136 1.00 16.16 C ATOM 147 CD2 TRP A 868 29.826 9.294 30.313 1.00 15.11 C ATOM 148 NE1 TRP A 868 30.949 11.179 30.759 1.00 19.81 N ATOM 149 CE2 TRP A 868 29.776 10.699 30.241 1.00 15.58 C ATOM 150 CE3 TRP A 868 28.733 8.555 29.852 1.00 16.65 C ATOM 151 CZ2 TRP A 868 28.666 11.384 29.747 1.00 19.00 C ATOM 152 CZ3 TRP A 868 27.632 9.240 29.353 1.00 17.99 C ATOM 153 CH2 TRP A 868 27.615 10.638 29.300 1.00 19.62 C ATOM 154 HE1 TRP A 868 31.202 12.183 30.852 1.00 0.00 H ATOM 155 H TRP A 868 30.402 5.875 29.491 1.00 0.00 H ATOM 156 N ILE A 869 34.500 6.108 30.305 1.00 12.37 N ATOM 157 CA ILE A 869 35.546 5.197 30.746 1.00 12.24 C ATOM 158 C ILE A 869 36.129 5.714 32.056 1.00 11.39 C ATOM 159 O ILE A 869 36.413 6.911 32.187 1.00 12.22 O ATOM 160 CB ILE A 869 36.645 5.070 29.669 1.00 11.80 C ATOM 161 CG1 ILE A 869 36.049 4.624 28.321 1.00 13.30 C ATOM 162 CG2 ILE A 869 37.742 4.144 30.140 1.00 12.20 C ATOM 163 CD1 ILE A 869 35.354 3.298 28.354 1.00 16.48 C ATOM 164 H ILE A 869 34.780 7.031 29.915 1.00 0.00 H ATOM 165 N CYS A 870 36.310 4.810 33.014 1.00 11.17 N ATOM 166 CA CYS A 870 36.935 5.148 34.292 1.00 11.68 C ATOM 167 C CYS A 870 38.437 5.313 34.091 1.00 12.07 C ATOM 168 O CYS A 870 39.095 4.379 33.620 1.00 13.07 O ATOM 169 CB CYS A 870 36.692 4.006 35.256 1.00 11.85 C ATOM 170 SG CYS A 870 37.534 4.147 36.850 1.00 12.97 S ATOM 171 H CYS A 870 35.997 3.832 32.849 1.00 0.00 H ATOM 172 N PRO A 871 39.019 6.468 34.426 1.00 11.90 N ATOM 173 CA PRO A 871 40.472 6.628 34.264 1.00 12.55 C ATOM 174 C PRO A 871 41.290 5.738 35.178 1.00 13.42 C ATOM 175 O PRO A 871 42.487 5.536 34.911 1.00 16.98 O ATOM 176 CB PRO A 871 40.704 8.120 34.566 1.00 13.98 C ATOM 177 CG PRO A 871 39.364 8.761 34.335 1.00 12.81 C ATOM 178 CD PRO A 871 38.356 7.737 34.771 1.00 11.07 C ATOM 179 N GLY A 872 40.691 5.184 36.233 1.00 14.37 N ATOM 180 CA GLY A 872 41.460 4.356 37.145 1.00 17.54 C ATOM 181 C GLY A 872 41.783 2.995 36.560 1.00 20.64 C ATOM 182 O GLY A 872 42.890 2.479 36.738 1.00 24.59 O ATOM 183 H GLY A 872 39.677 5.344 36.402 1.00 0.00 H ATOM 184 N CYS A 873 40.832 2.404 35.835 1.00 16.50 N ATOM 185 CA CYS A 873 40.983 1.052 35.326 1.00 17.43 C ATOM 186 C CYS A 873 40.849 0.940 33.815 1.00 15.48 C ATOM 187 O CYS A 873 41.072 -0.151 33.280 1.00 17.22 O ATOM 188 CB CYS A 873 39.968 0.108 35.986 1.00 17.98 C ATOM 189 SG CYS A 873 38.250 0.514 35.618 1.00 16.71 S ATOM 190 H CYS A 873 39.957 2.926 35.628 1.00 0.00 H ATOM 191 N ASN A 874 40.501 2.022 33.120 1.00 14.91 N ATOM 192 CA ASN A 874 40.316 2.023 31.666 1.00 13.15 C ATOM 193 C ASN A 874 39.205 1.084 31.208 1.00 15.17 C ATOM 194 O ASN A 874 39.218 0.602 30.076 1.00 16.06 O ATOM 195 CB ASN A 874 41.623 1.753 30.922 1.00 16.08 C ATOM 196 CG ASN A 874 42.696 2.733 31.294 1.00 14.62 C ATOM 197 OD1 ASN A 874 43.783 2.350 31.739 1.00 22.15 O ATOM 198 ND2 ASN A 874 42.408 4.007 31.116 1.00 14.92 N ATOM 199 HD22 ASN A 874 41.479 4.282 30.738 1.00 0.00 H ATOM 200 HD21 ASN A 874 43.110 4.737 31.353 1.00 0.00 H ATOM 201 H ASN A 874 40.353 2.913 33.636 1.00 0.00 H ATOM 202 N LYS A 875 38.231 0.833 32.073 1.00 14.43 N ATOM 203 CA LYS A 875 37.067 0.055 31.698 1.00 15.91 C ATOM 204 C LYS A 875 35.829 0.940 31.724 1.00 14.68 C ATOM 205 O LYS A 875 35.774 1.920 32.475 1.00 13.78 O ATOM 206 CB LYS A 875 36.835 -1.123 32.652 1.00 16.54 C ATOM 207 CG LYS A 875 37.961 -2.145 32.680 1.00 19.22 C ATOM 208 CD LYS A 875 37.624 -3.269 33.653 1.00 29.09 C ATOM 209 CE LYS A 875 38.725 -4.309 33.721 1.00 37.18 C ATOM 210 NZ LYS A 875 38.337 -5.450 34.598 1.00 43.28 N ATOM 211 HZ1 LYS A 875 38.152 -5.099 35.559 1.00 0.00 H ATOM 212 HZ2 LYS A 875 37.479 -5.900 34.220 1.00 0.00 H ATOM 213 HZ3 LYS A 875 39.111 -6.144 34.624 1.00 0.00 H ATOM 214 H LYS A 875 38.304 1.203 33.042 1.00 0.00 H ATOM 215 N PRO A 876 34.811 0.613 30.935 1.00 13.98 N ATOM 216 CA PRO A 876 33.613 1.455 30.894 1.00 16.30 C ATOM 217 C PRO A 876 32.780 1.380 32.164 1.00 15.55 C ATOM 218 O PRO A 876 32.868 0.454 32.974 1.00 16.51 O ATOM 219 CB PRO A 876 32.813 0.897 29.709 1.00 18.03 C ATOM 220 CG PRO A 876 33.744 0.013 28.971 1.00 24.44 C ATOM 221 CD PRO A 876 34.761 -0.473 29.942 1.00 18.60 C ATOM 222 N ASP A 877 31.946 2.398 32.308 1.00 16.67 N ATOM 223 CA ASP A 877 30.756 2.311 33.134 1.00 17.20 C ATOM 224 C ASP A 877 29.989 1.045 32.775 1.00 20.67 C ATOM 225 O ASP A 877 29.701 0.793 31.602 1.00 20.43 O ATOM 226 CB ASP A 877 29.923 3.546 32.795 1.00 17.85 C ATOM 227 CG ASP A 877 28.613 3.624 33.544 1.00 20.63 C ATOM 228 OD1 ASP A 877 28.368 2.848 34.502 1.00 19.62 O ATOM 229 OD2 ASP A 877 27.819 4.505 33.156 1.00 24.35 O ATOM 230 H ASP A 877 32.150 3.289 31.813 1.00 0.00 H ATOM 231 N ASP A 878 29.679 0.233 33.789 1.00 19.21 N ATOM 232 CA ASP A 878 28.933 -1.007 33.594 1.00 22.02 C ATOM 233 C ASP A 878 27.668 -1.045 34.442 1.00 20.76 C ATOM 234 O ASP A 878 27.079 -2.116 34.634 1.00 23.56 O ATOM 235 CB ASP A 878 29.818 -2.232 33.848 1.00 23.04 C ATOM 236 CG ASP A 878 30.276 -2.352 35.294 1.00 26.81 C ATOM 237 OD1 ASP A 878 30.002 -1.444 36.105 1.00 25.42 O ATOM 238 OD2 ASP A 878 30.931 -3.364 35.622 1.00 31.43 O ATOM 239 H ASP A 878 29.979 0.493 34.750 1.00 0.00 H ATOM 240 N GLY A 879 27.243 0.111 34.959 1.00 18.23 N ATOM 241 CA GLY A 879 26.105 0.200 35.842 1.00 22.14 C ATOM 242 C GLY A 879 26.441 0.154 37.317 1.00 21.11 C ATOM 243 O GLY A 879 25.585 0.483 38.143 1.00 23.19 O ATOM 244 H GLY A 879 27.754 0.984 34.715 1.00 0.00 H ATOM 245 N SER A 880 27.649 -0.264 37.673 1.00 19.52 N ATOM 246 CA SER A 880 28.063 -0.237 39.064 1.00 18.90 C ATOM 247 C SER A 880 28.308 1.209 39.509 1.00 17.23 C ATOM 248 O SER A 880 28.423 2.112 38.678 1.00 17.09 O ATOM 249 CB SER A 880 29.316 -1.092 39.244 1.00 22.76 C ATOM 250 OG SER A 880 30.402 -0.569 38.507 1.00 22.83 O ATOM 251 HG SER A 880 30.168 -0.550 37.545 1.00 0.00 H ATOM 252 H SER A 880 28.306 -0.615 36.947 1.00 0.00 H ATOM 253 N PRO A 881 28.371 1.460 40.816 1.00 17.75 N ATOM 254 CA PRO A 881 28.441 2.852 41.289 1.00 16.57 C ATOM 255 C PRO A 881 29.656 3.606 40.762 1.00 15.47 C ATOM 256 O PRO A 881 30.781 3.103 40.775 1.00 15.90 O ATOM 257 CB PRO A 881 28.484 2.704 42.814 1.00 16.24 C ATOM 258 CG PRO A 881 27.748 1.424 43.074 1.00 18.46 C ATOM 259 CD PRO A 881 28.141 0.522 41.934 1.00 20.40 C ATOM 260 N MET A 882 29.407 4.826 40.293 1.00 13.44 N ATOM 261 CA MET A 882 30.452 5.737 39.862 1.00 14.37 C ATOM 262 C MET A 882 30.296 7.068 40.581 1.00 13.27 C ATOM 263 O MET A 882 29.239 7.386 41.135 1.00 13.78 O ATOM 264 CB MET A 882 30.424 5.965 38.345 1.00 15.03 C ATOM 265 CG MET A 882 30.630 4.706 37.525 1.00 15.32 C ATOM 266 SD MET A 882 30.883 5.046 35.769 1.00 16.58 S ATOM 267 CE MET A 882 32.672 5.210 35.701 1.00 16.14 C ATOM 268 H MET A 882 28.418 5.142 40.232 1.00 0.00 H ATOM 269 N ILE A 883 31.377 7.842 40.574 1.00 12.67 N ATOM 270 CA ILE A 883 31.426 9.157 41.192 1.00 13.83 C ATOM 271 C ILE A 883 32.121 10.111 40.224 1.00 12.23 C ATOM 272 O ILE A 883 33.055 9.721 39.511 1.00 12.11 O ATOM 273 CB ILE A 883 32.120 9.082 42.570 1.00 12.10 C ATOM 274 CG1 ILE A 883 31.982 10.404 43.332 1.00 13.86 C ATOM 275 CG2 ILE A 883 33.584 8.637 42.445 1.00 13.53 C ATOM 276 CD1 ILE A 883 32.279 10.268 44.827 1.00 14.78 C ATOM 277 H ILE A 883 32.233 7.488 40.101 1.00 0.00 H ATOM 278 N GLY A 884 31.617 11.338 40.149 1.00 14.07 N ATOM 279 CA GLY A 884 32.077 12.313 39.176 1.00 14.17 C ATOM 280 C GLY A 884 32.935 13.387 39.826 1.00 13.71 C ATOM 281 O GLY A 884 32.588 13.916 40.876 1.00 14.15 O ATOM 282 H GLY A 884 30.864 11.611 40.813 1.00 0.00 H ATOM 283 N CYS A 885 34.049 13.714 39.185 1.00 13.96 N ATOM 284 CA CYS A 885 34.969 14.703 39.730 1.00 13.61 C ATOM 285 C CYS A 885 34.403 16.102 39.538 1.00 15.29 C ATOM 286 O CYS A 885 34.060 16.493 38.416 1.00 15.93 O ATOM 287 CB CYS A 885 36.323 14.607 39.028 1.00 13.93 C ATOM 288 SG CYS A 885 37.509 15.836 39.679 1.00 15.55 S ATOM 289 H CYS A 885 34.270 13.256 38.278 1.00 0.00 H ATOM 290 N ASP A 886 34.336 16.867 40.629 1.00 14.92 N ATOM 291 CA ASP A 886 33.776 18.211 40.581 1.00 15.54 C ATOM 292 C ASP A 886 34.752 19.244 40.034 1.00 18.19 C ATOM 293 O ASP A 886 34.409 20.428 39.966 1.00 21.28 O ATOM 294 CB ASP A 886 33.214 18.591 41.949 1.00 18.99 C ATOM 295 CG ASP A 886 31.983 17.773 42.298 1.00 17.48 C ATOM 296 OD1 ASP A 886 31.161 17.557 41.386 1.00 19.97 O ATOM 297 OD2 ASP A 886 31.841 17.321 43.455 1.00 18.95 O ATOM 298 H ASP A 886 34.691 16.496 41.533 1.00 0.00 H ATOM 299 N ASP A 887 35.943 18.819 39.618 1.00 16.16 N ATOM 300 CA ASP A 887 36.879 19.688 38.916 1.00 17.94 C ATOM 301 C ASP A 887 36.859 19.348 37.428 1.00 19.81 C ATOM 302 O ASP A 887 36.369 20.138 36.616 1.00 22.20 O ATOM 303 CB ASP A 887 38.283 19.531 39.516 1.00 20.78 C ATOM 304 CG ASP A 887 39.306 20.491 38.925 1.00 21.26 C ATOM 305 OD1 ASP A 887 39.159 20.937 37.766 1.00 23.94 O ATOM 306 OD2 ASP A 887 40.291 20.770 39.637 1.00 20.98 O ATOM 307 H ASP A 887 36.215 17.832 39.800 1.00 0.00 H ATOM 308 N CYS A 888 37.358 18.163 37.058 1.00 17.84 N ATOM 309 CA CYS A 888 37.555 17.793 35.656 1.00 17.82 C ATOM 310 C CYS A 888 36.370 17.067 35.022 1.00 17.40 C ATOM 311 O CYS A 888 36.366 16.892 33.798 1.00 21.21 O ATOM 312 CB CYS A 888 38.808 16.928 35.500 1.00 19.05 C ATOM 313 SG CYS A 888 38.628 15.256 36.126 1.00 17.15 S ATOM 314 H CYS A 888 37.616 17.478 37.796 1.00 0.00 H ATOM 315 N ASP A 889 35.391 16.612 35.804 1.00 17.51 N ATOM 316 CA ASP A 889 34.173 15.969 35.311 1.00 18.14 C ATOM 317 C ASP A 889 34.380 14.542 34.800 1.00 16.30 C ATOM 318 O ASP A 889 33.461 13.978 34.201 1.00 17.80 O ATOM 319 CB ASP A 889 33.430 16.823 34.272 1.00 23.53 C ATOM 320 CG ASP A 889 31.966 16.463 34.152 1.00 32.59 C ATOM 321 OD1 ASP A 889 31.350 16.116 35.181 1.00 35.08 O ATOM 322 OD2 ASP A 889 31.433 16.528 33.023 1.00 38.55 O ATOM 323 H ASP A 889 35.500 16.721 36.832 1.00 0.00 H ATOM 324 N ASP A 890 35.549 13.938 35.011 1.00 15.59 N ATOM 325 CA ASP A 890 35.687 12.514 34.725 1.00 14.85 C ATOM 326 C ASP A 890 34.885 11.694 35.740 1.00 12.72 C ATOM 327 O ASP A 890 34.626 12.129 36.865 1.00 14.47 O ATOM 328 CB ASP A 890 37.156 12.071 34.781 1.00 16.78 C ATOM 329 CG ASP A 890 37.985 12.568 33.609 1.00 20.47 C ATOM 330 OD1 ASP A 890 37.402 12.954 32.582 1.00 20.11 O ATOM 331 OD2 ASP A 890 39.233 12.557 33.723 1.00 19.80 O ATOM 332 H ASP A 890 36.358 14.479 35.377 1.00 0.00 H ATOM 333 N TRP A 891 34.498 10.486 35.333 1.00 13.02 N ATOM 334 CA TRP A 891 33.722 9.577 36.167 1.00 12.08 C ATOM 335 C TRP A 891 34.548 8.340 36.486 1.00 12.21 C ATOM 336 O TRP A 891 35.158 7.748 35.586 1.00 13.02 O ATOM 337 CB TRP A 891 32.416 9.183 35.469 1.00 13.61 C ATOM 338 CG TRP A 891 31.395 10.283 35.500 1.00 15.10 C ATOM 339 CD1 TRP A 891 31.281 11.330 34.628 1.00 16.15 C ATOM 340 CD2 TRP A 891 30.362 10.459 36.475 1.00 13.54 C ATOM 341 NE1 TRP A 891 30.227 12.137 34.996 1.00 18.57 N ATOM 342 CE2 TRP A 891 29.649 11.622 36.127 1.00 15.60 C ATOM 343 CE3 TRP A 891 29.960 9.732 37.598 1.00 13.42 C ATOM 344 CZ2 TRP A 891 28.558 12.075 36.866 1.00 16.31 C ATOM 345 CZ3 TRP A 891 28.881 10.188 38.327 1.00 13.88 C ATOM 346 CH2 TRP A 891 28.196 11.343 37.959 1.00 16.39 C ATOM 347 HE1 TRP A 891 29.920 12.996 34.497 1.00 0.00 H ATOM 348 H TRP A 891 34.762 10.177 34.376 1.00 0.00 H ATOM 349 N TYR A 892 34.564 7.948 37.760 1.00 12.94 N ATOM 350 CA TYR A 892 35.337 6.809 38.236 1.00 13.14 C ATOM 351 C TYR A 892 34.420 5.801 38.912 1.00 12.06 C ATOM 352 O TYR A 892 33.481 6.193 39.611 1.00 12.87 O ATOM 353 CB TYR A 892 36.361 7.256 39.280 1.00 13.67 C ATOM 354 CG TYR A 892 37.559 8.021 38.756 1.00 12.73 C ATOM 355 CD1 TYR A 892 38.810 7.424 38.706 1.00 14.42 C ATOM 356 CD2 TYR A 892 37.449 9.340 38.339 1.00 13.76 C ATOM 357 CE1 TYR A 892 39.920 8.120 38.260 1.00 14.15 C ATOM 358 CE2 TYR A 892 38.558 10.038 37.880 1.00 14.20 C ATOM 359 CZ TYR A 892 39.783 9.419 37.848 1.00 14.54 C ATOM 360 OH TYR A 892 40.883 10.111 37.390 1.00 17.39 O ATOM 361 HH TYR A 892 40.728 10.393 36.454 1.00 0.00 H ATOM 362 H TYR A 892 33.996 8.482 38.448 1.00 0.00 H ATOM 363 N HIS A 893 34.712 4.508 38.744 1.00 12.80 N ATOM 364 CA HIS A 893 34.067 3.509 39.588 1.00 12.82 C ATOM 365 C HIS A 893 34.468 3.748 41.034 1.00 13.80 C ATOM 366 O HIS A 893 35.627 4.050 41.326 1.00 14.71 O ATOM 367 CB HIS A 893 34.529 2.095 39.232 1.00 14.09 C ATOM 368 CG HIS A 893 34.338 1.720 37.800 1.00 14.79 C ATOM 369 ND1 HIS A 893 35.401 1.517 36.951 1.00 14.64 N ATOM 370 CD2 HIS A 893 33.221 1.485 37.071 1.00 13.58 C ATOM 371 CE1 HIS A 893 34.947 1.179 35.757 1.00 15.35 C ATOM 372 NE2 HIS A 893 33.628 1.150 35.803 1.00 14.43 N ATOM 373 H HIS A 893 35.395 4.216 38.016 1.00 0.00 H ATOM 374 N TRP A 894 33.513 3.594 41.953 1.00 13.68 N ATOM 375 CA TRP A 894 33.819 3.777 43.373 1.00 13.64 C ATOM 376 C TRP A 894 35.059 3.026 43.837 1.00 13.62 C ATOM 377 O TRP A 894 35.931 3.656 44.458 1.00 15.19 O ATOM 378 CB TRP A 894 32.637 3.399 44.275 1.00 13.96 C ATOM 379 CG TRP A 894 31.485 4.350 44.314 1.00 13.78 C ATOM 380 CD1 TRP A 894 31.223 5.390 43.466 1.00 14.63 C ATOM 381 CD2 TRP A 894 30.420 4.323 45.261 1.00 13.67 C ATOM 382 NE1 TRP A 894 30.051 6.018 43.839 1.00 14.66 N ATOM 383 CE2 TRP A 894 29.539 5.371 44.934 1.00 12.82 C ATOM 384 CE3 TRP A 894 30.122 3.504 46.351 1.00 14.24 C ATOM 385 CZ2 TRP A 894 28.383 5.628 45.665 1.00 13.96 C ATOM 386 CZ3 TRP A 894 28.969 3.762 47.079 1.00 14.54 C ATOM 387 CH2 TRP A 894 28.115 4.805 46.722 1.00 14.45 C ATOM 388 HE1 TRP A 894 29.628 6.843 43.368 1.00 0.00 H ATOM 389 H TRP A 894 32.547 3.343 41.659 1.00 0.00 H ATOM 390 N PRO A 895 35.204 1.711 43.605 1.00 15.97 N ATOM 391 CA PRO A 895 36.390 1.027 44.144 1.00 19.94 C ATOM 392 C PRO A 895 37.687 1.555 43.578 1.00 16.90 C ATOM 393 O PRO A 895 38.713 1.528 44.271 1.00 19.52 O ATOM 394 CB PRO A 895 36.159 -0.444 43.775 1.00 20.19 C ATOM 395 CG PRO A 895 35.197 -0.413 42.666 1.00 20.60 C ATOM 396 CD PRO A 895 34.311 0.766 42.912 1.00 16.98 C ATOM 397 N CYS A 896 37.665 2.060 42.344 1.00 15.59 N ATOM 398 CA CYS A 896 38.881 2.551 41.714 1.00 15.77 C ATOM 399 C CYS A 896 39.434 3.791 42.407 1.00 17.25 C ATOM 400 O CYS A 896 40.599 4.143 42.189 1.00 17.99 O ATOM 401 CB CYS A 896 38.608 2.801 40.234 1.00 15.18 C ATOM 402 SG CYS A 896 38.188 1.260 39.356 1.00 16.63 S ATOM 403 H CYS A 896 36.765 2.104 41.824 1.00 0.00 H ATOM 404 N VAL A 897 38.635 4.455 43.244 1.00 14.95 N ATOM 405 CA VAL A 897 39.073 5.645 43.970 1.00 15.83 C ATOM 406 C VAL A 897 38.835 5.488 45.464 1.00 15.53 C ATOM 407 O VAL A 897 38.831 6.475 46.208 1.00 18.21 O ATOM 408 CB VAL A 897 38.409 6.928 43.438 1.00 14.67 C ATOM 409 CG1 VAL A 897 38.980 7.277 42.082 1.00 16.99 C ATOM 410 CG2 VAL A 897 36.887 6.761 43.381 1.00 18.91 C ATOM 411 H VAL A 897 37.663 4.113 43.385 1.00 0.00 H ATOM 412 N GLY A 898 38.631 4.253 45.908 1.00 15.36 N ATOM 413 CA GLY A 898 38.540 3.995 47.331 1.00 18.18 C ATOM 414 C GLY A 898 37.285 4.491 48.008 1.00 17.05 C ATOM 415 O GLY A 898 37.279 4.649 49.234 1.00 19.16 O ATOM 416 H GLY A 898 38.536 3.468 45.232 1.00 0.00 H ATOM 417 N ILE A 899 36.222 4.750 47.253 1.00 14.76 N ATOM 418 CA ILE A 899 34.941 5.154 47.824 1.00 14.11 C ATOM 419 C ILE A 899 34.176 3.887 48.181 1.00 14.67 C ATOM 420 O ILE A 899 33.928 3.034 47.321 1.00 16.69 O ATOM 421 CB ILE A 899 34.147 6.040 46.852 1.00 14.81 C ATOM 422 CG1 ILE A 899 34.868 7.379 46.645 1.00 16.36 C ATOM 423 CG2 ILE A 899 32.723 6.257 47.359 1.00 16.63 C ATOM 424 CD1 ILE A 899 34.883 8.265 47.870 1.00 20.49 C ATOM 425 H ILE A 899 36.306 4.662 46.220 1.00 0.00 H ATOM 426 N MET A 900 33.812 3.756 49.455 1.00 14.90 N ATOM 427 CA MET A 900 33.238 2.527 49.971 1.00 16.65 C ATOM 428 C MET A 900 31.808 2.682 50.465 1.00 14.23 C ATOM 429 O MET A 900 31.182 1.677 50.826 1.00 15.61 O ATOM 430 CB MET A 900 34.119 1.971 51.102 1.00 20.16 C ATOM 431 CG MET A 900 35.455 1.419 50.628 1.00 26.48 C ATOM 432 SD MET A 900 35.226 -0.060 49.620 1.00 35.43 S ATOM 433 CE MET A 900 34.345 -1.119 50.768 1.00 36.05 C ATOM 434 H MET A 900 33.943 4.560 50.101 1.00 0.00 H ATOM 435 N THR A 901 31.281 3.901 50.490 1.00 14.47 N ATOM 436 CA THR A 901 29.922 4.200 50.907 1.00 14.32 C ATOM 437 C THR A 901 29.612 5.562 50.297 1.00 13.55 C ATOM 438 O THR A 901 30.528 6.320 49.964 1.00 15.09 O ATOM 439 CB THR A 901 29.819 4.181 52.447 1.00 14.71 C ATOM 440 OG1 THR A 901 28.448 4.071 52.856 1.00 15.43 O ATOM 441 CG2 THR A 901 30.413 5.447 53.064 1.00 14.34 C ATOM 442 HG1 THR A 901 28.400 4.060 53.845 1.00 0.00 H ATOM 443 H THR A 901 31.882 4.695 50.191 1.00 0.00 H ATOM 444 N ALA A 902 28.330 5.863 50.108 1.00 13.55 N ATOM 445 CA ALA A 902 27.990 7.121 49.454 1.00 15.62 C ATOM 446 C ALA A 902 28.475 8.288 50.308 1.00 14.20 C ATOM 447 O ALA A 902 28.209 8.307 51.516 1.00 14.90 O ATOM 448 CB ALA A 902 26.480 7.227 49.260 1.00 16.84 C ATOM 449 H ALA A 902 27.582 5.212 50.422 1.00 0.00 H ATOM 450 N PRO A 903 29.184 9.266 49.743 1.00 14.11 N ATOM 451 CA PRO A 903 29.550 10.454 50.526 1.00 16.47 C ATOM 452 C PRO A 903 28.311 11.265 50.846 1.00 15.46 C ATOM 453 O PRO A 903 27.254 11.070 50.227 1.00 16.76 O ATOM 454 CB PRO A 903 30.470 11.240 49.580 1.00 17.83 C ATOM 455 CG PRO A 903 30.976 10.238 48.609 1.00 18.58 C ATOM 456 CD PRO A 903 29.834 9.264 48.418 1.00 16.47 C ATOM 457 N PRO A 904 28.394 12.185 51.805 1.00 16.74 N ATOM 458 CA PRO A 904 27.283 13.120 52.012 1.00 16.81 C ATOM 459 C PRO A 904 26.975 13.867 50.723 1.00 18.18 C ATOM 460 O PRO A 904 27.872 14.192 49.942 1.00 17.61 O ATOM 461 CB PRO A 904 27.811 14.071 53.095 1.00 19.26 C ATOM 462 CG PRO A 904 28.908 13.315 53.772 1.00 21.11 C ATOM 463 CD PRO A 904 29.521 12.444 52.719 1.00 19.96 C ATOM 464 N GLU A 905 25.685 14.129 50.498 1.00 21.49 N ATOM 465 CA GLU A 905 25.266 14.763 49.252 1.00 26.36 C ATOM 466 C GLU A 905 25.942 16.114 49.049 1.00 27.25 C ATOM 467 O GLU A 905 26.238 16.489 47.908 1.00 29.77 O ATOM 468 CB GLU A 905 23.739 14.884 49.205 1.00 35.33 C ATOM 469 CG GLU A 905 23.192 16.305 49.276 1.00 44.68 C ATOM 470 CD GLU A 905 22.840 16.874 47.909 1.00 51.47 C ATOM 471 OE1 GLU A 905 22.601 18.098 47.816 1.00 54.82 O ATOM 472 OE2 GLU A 905 22.796 16.097 46.930 1.00 53.47 O ATOM 473 H GLU A 905 24.974 13.880 51.215 1.00 0.00 H ATOM 474 N GLU A 906 26.226 16.839 50.135 1.00 25.61 N ATOM 475 CA GLU A 906 26.820 18.168 50.047 1.00 26.80 C ATOM 476 C GLU A 906 28.336 18.148 49.881 1.00 29.59 C ATOM 477 O GLU A 906 28.936 19.213 49.694 1.00 30.32 O ATOM 478 CB GLU A 906 26.457 18.991 51.286 1.00 34.06 C ATOM 479 CG GLU A 906 27.132 18.521 52.569 1.00 38.57 C ATOM 480 CD GLU A 906 26.381 17.398 53.268 1.00 46.86 C ATOM 481 OE1 GLU A 906 25.419 16.850 52.682 1.00 42.38 O ATOM 482 OE2 GLU A 906 26.754 17.070 54.415 1.00 53.92 O ATOM 483 H GLU A 906 26.017 16.443 51.073 1.00 0.00 H ATOM 484 N MET A 907 28.971 16.983 49.952 1.00 20.98 N ATOM 485 CA MET A 907 30.421 16.913 49.840 1.00 19.13 C ATOM 486 C MET A 907 30.818 16.910 48.370 1.00 18.28 C ATOM 487 O MET A 907 30.315 16.101 47.590 1.00 18.37 O ATOM 488 CB MET A 907 30.928 15.633 50.503 1.00 23.40 C ATOM 489 CG MET A 907 32.443 15.589 50.714 1.00 23.51 C ATOM 490 SD MET A 907 33.135 13.923 50.766 1.00 29.29 S ATOM 491 CE MET A 907 33.129 13.504 49.018 1.00 25.79 C ATOM 492 H MET A 907 28.425 16.109 50.090 1.00 0.00 H ATOM 493 N GLN A 908 31.705 17.820 47.984 1.00 18.67 N ATOM 494 CA GLN A 908 32.307 17.725 46.664 1.00 16.56 C ATOM 495 C GLN A 908 33.367 16.633 46.663 1.00 16.64 C ATOM 496 O GLN A 908 34.030 16.377 47.670 1.00 20.19 O ATOM 497 CB GLN A 908 32.961 19.043 46.265 1.00 22.80 C ATOM 498 CG GLN A 908 31.999 20.185 45.998 1.00 23.68 C ATOM 499 CD GLN A 908 32.730 21.438 45.561 1.00 24.21 C ATOM 500 OE1 GLN A 908 33.540 21.985 46.310 1.00 28.73 O ATOM 501 NE2 GLN A 908 32.459 21.889 44.341 1.00 24.41 N ATOM 502 HE22 GLN A 908 31.766 21.392 43.745 1.00 0.00 H ATOM 503 HE21 GLN A 908 32.939 22.739 43.982 1.00 0.00 H ATOM 504 H GLN A 908 31.968 18.597 48.623 1.00 0.00 H ATOM 505 N TRP A 909 33.522 15.979 45.521 1.00 16.60 N ATOM 506 CA TRP A 909 34.537 14.952 45.367 1.00 15.46 C ATOM 507 C TRP A 909 35.471 15.325 44.229 1.00 15.20 C ATOM 508 O TRP A 909 35.026 15.763 43.163 1.00 16.70 O ATOM 509 CB TRP A 909 33.928 13.565 45.128 1.00 14.60 C ATOM 510 CG TRP A 909 34.993 12.519 44.946 1.00 15.67 C ATOM 511 CD1 TRP A 909 35.694 11.886 45.933 1.00 15.47 C ATOM 512 CD2 TRP A 909 35.498 12.013 43.709 1.00 14.63 C ATOM 513 NE1 TRP A 909 36.595 11.012 45.390 1.00 16.56 N ATOM 514 CE2 TRP A 909 36.494 11.064 44.022 1.00 14.16 C ATOM 515 CE3 TRP A 909 35.196 12.259 42.368 1.00 15.11 C ATOM 516 CZ2 TRP A 909 37.196 10.370 43.045 1.00 14.32 C ATOM 517 CZ3 TRP A 909 35.893 11.563 41.393 1.00 16.40 C ATOM 518 CH2 TRP A 909 36.880 10.630 41.736 1.00 14.02 C ATOM 519 HE1 TRP A 909 37.250 10.407 45.926 1.00 0.00 H ATOM 520 H TRP A 909 32.903 16.206 44.717 1.00 0.00 H ATOM 521 N PHE A 910 36.766 15.158 44.468 1.00 15.27 N ATOM 522 CA PHE A 910 37.792 15.434 43.475 1.00 15.98 C ATOM 523 C PHE A 910 38.636 14.190 43.238 1.00 16.35 C ATOM 524 O PHE A 910 38.990 13.481 44.185 1.00 19.16 O ATOM 525 CB PHE A 910 38.649 16.611 43.927 1.00 16.34 C ATOM 526 CG PHE A 910 37.851 17.860 44.135 1.00 16.89 C ATOM 527 CD1 PHE A 910 37.415 18.595 43.045 1.00 16.35 C ATOM 528 CD2 PHE A 910 37.490 18.273 45.411 1.00 17.62 C ATOM 529 CE1 PHE A 910 36.654 19.741 43.224 1.00 16.85 C ATOM 530 CE2 PHE A 910 36.734 19.420 45.597 1.00 17.57 C ATOM 531 CZ PHE A 910 36.315 20.152 44.501 1.00 19.19 C ATOM 532 H PHE A 910 37.059 14.815 45.405 1.00 0.00 H ATOM 533 N CYS A 911 38.928 13.917 41.965 1.00 15.54 N ATOM 534 CA CYS A 911 39.637 12.706 41.579 1.00 15.39 C ATOM 535 C CYS A 911 41.103 12.831 41.976 1.00 21.15 C ATOM 536 O CYS A 911 41.564 13.917 42.324 1.00 19.34 O ATOM 537 CB CYS A 911 39.480 12.471 40.077 1.00 16.74 C ATOM 538 SG CYS A 911 40.523 13.504 39.037 1.00 17.06 S ATOM 539 H CYS A 911 38.640 14.590 41.226 1.00 0.00 H ATOM 540 N PRO A 912 41.866 11.728 41.946 1.00 21.46 N ATOM 541 CA PRO A 912 43.277 11.823 42.373 1.00 23.73 C ATOM 542 C PRO A 912 44.093 12.832 41.582 1.00 26.35 C ATOM 543 O PRO A 912 44.950 13.518 42.156 1.00 29.67 O ATOM 544 CB PRO A 912 43.796 10.392 42.184 1.00 29.03 C ATOM 545 CG PRO A 912 42.589 9.539 42.325 1.00 30.60 C ATOM 546 CD PRO A 912 41.452 10.327 41.737 1.00 26.62 C ATOM 547 N LYS A 913 43.850 12.937 40.275 1.00 23.76 N ATOM 548 CA LYS A 913 44.566 13.908 39.455 1.00 23.86 C ATOM 549 C LYS A 913 44.303 15.334 39.928 1.00 24.99 C ATOM 550 O LYS A 913 45.236 16.128 40.093 1.00 26.40 O ATOM 551 CB LYS A 913 44.158 13.741 37.990 1.00 28.40 C ATOM 552 CG LYS A 913 44.857 14.691 37.030 1.00 36.70 C ATOM 553 CD LYS A 913 44.378 14.482 35.599 1.00 42.18 C ATOM 554 CE LYS A 913 42.900 14.817 35.452 1.00 44.43 C ATOM 555 NZ LYS A 913 42.621 16.243 35.784 1.00 44.52 N ATOM 556 HZ1 LYS A 913 42.903 16.430 36.767 1.00 0.00 H ATOM 557 HZ2 LYS A 913 43.162 16.859 35.144 1.00 0.00 H ATOM 558 HZ3 LYS A 913 41.604 16.431 35.672 1.00 0.00 H ATOM 559 H LYS A 913 43.140 12.318 39.834 1.00 0.00 H ATOM 560 N CYS A 914 43.034 15.673 40.170 1.00 20.19 N ATOM 561 CA CYS A 914 42.671 17.045 40.513 1.00 19.98 C ATOM 562 C CYS A 914 42.957 17.383 41.968 1.00 19.91 C ATOM 563 O CYS A 914 43.267 18.539 42.278 1.00 21.56 O ATOM 564 CB CYS A 914 41.191 17.289 40.225 1.00 19.35 C ATOM 565 SG CYS A 914 40.810 17.216 38.476 1.00 19.43 S ATOM 566 H CYS A 914 42.291 14.947 40.113 1.00 0.00 H ATOM 567 N ALA A 915 42.847 16.402 42.867 1.00 19.71 N ATOM 568 CA ALA A 915 43.013 16.669 44.293 1.00 19.61 C ATOM 569 C ALA A 915 44.363 17.296 44.596 1.00 25.94 C ATOM 570 O ALA A 915 44.491 18.047 45.570 1.00 27.09 O ATOM 571 CB ALA A 915 42.846 15.375 45.086 1.00 23.25 C ATOM 572 H ALA A 915 42.640 15.434 42.547 1.00 0.00 H ATOM 573 N ASN A 916 45.374 17.011 43.777 1.00 28.50 N ATOM 574 CA ASN A 916 46.719 17.542 43.957 1.00 38.97 C ATOM 575 C ASN A 916 46.968 18.823 43.166 1.00 40.79 C ATOM 576 O ASN A 916 48.110 19.291 43.115 1.00 41.14 O ATOM 577 CB ASN A 916 47.760 16.486 43.577 1.00 44.06 C ATOM 578 CG ASN A 916 47.637 15.221 44.405 1.00 48.90 C ATOM 579 OD1 ASN A 916 47.345 15.272 45.601 1.00 50.78 O ATOM 580 ND2 ASN A 916 47.857 14.075 43.769 1.00 49.50 N ATOM 581 HD22 ASN A 916 48.101 14.080 42.758 1.00 0.00 H ATOM 582 HD21 ASN A 916 47.785 13.173 44.282 1.00 0.00 H ATOM 583 H ASN A 916 45.195 16.379 42.970 1.00 0.00 H ATOM 584 N LYS A 917 45.937 19.397 42.554 1.00 37.69 N ATOM 585 CA LYS A 917 46.086 20.631 41.788 1.00 38.36 C ATOM 586 C LYS A 917 45.542 21.839 42.547 1.00 39.70 C ATOM 587 O LYS A 917 45.014 22.775 41.942 1.00 34.44 O ATOM 588 CB LYS A 917 45.391 20.511 40.431 1.00 37.33 C ATOM 589 CG LYS A 917 46.017 19.492 39.498 1.00 40.04 C ATOM 590 CD LYS A 917 45.254 19.417 38.186 1.00 45.21 C ATOM 591 CE LYS A 917 45.840 18.357 37.263 1.00 51.15 C ATOM 592 NZ LYS A 917 45.035 18.191 36.018 1.00 52.29 N ATOM 593 OXT LYS A 917 45.614 21.907 43.776 1.00 40.38 O ATOM 594 HZ1 LYS A 917 44.067 17.905 36.268 1.00 0.00 H ATOM 595 HZ2 LYS A 917 45.008 19.093 35.501 1.00 0.00 H ATOM 596 HZ3 LYS A 917 45.470 17.460 35.420 1.00 0.00 H ATOM 597 H LYS A 917 44.998 18.955 42.623 1.00 0.00 H TER 598 LYS A 917 HETATM 599 ZN ZN A 1 39.357 15.403 38.313 1.00 16.37 ZN HETATM 600 ZN ZN A 2 37.459 1.849 37.304 1.00 15.52 ZN HETATM 601 O HOH 3 31.603 14.506 36.644 1.00 28.72 O HETATM 602 O HOH 4 25.523 4.281 33.019 1.00 40.00 O HETATM 603 O HOH 5 45.806 21.013 45.914 1.00 48.23 O HETATM 604 O HOH 6 44.648 9.776 33.111 1.00 21.77 O HETATM 605 O HOH 7 40.625 12.248 35.963 1.00 20.42 O HETATM 606 O HOH 8 29.070 2.041 29.424 1.00 43.28 O HETATM 607 O HOH 9 24.339 3.718 14.004 1.00 21.89 O HETATM 608 O HOH 10 43.645 5.928 32.421 1.00 18.41 O HETATM 609 O HOH 11 36.134 15.403 31.629 1.00 32.83 O HETATM 610 O HOH 12 27.732 -2.280 20.693 1.00 40.39 O HETATM 611 O HOH 13 42.067 -2.453 34.139 1.00 28.87 O HETATM 612 O HOH 14 25.129 2.731 24.196 1.00 18.62 O HETATM 613 O HOH 15 31.698 0.521 40.630 1.00 33.15 O HETATM 614 O HOH 16 31.005 14.713 42.936 1.00 17.36 O HETATM 615 O HOH 17 33.405 -2.217 33.037 1.00 29.22 O HETATM 616 O HOH 18 34.830 11.056 22.215 1.00 41.31 O HETATM 617 O HOH 19 30.008 1.605 36.304 1.00 19.95 O HETATM 618 O HOH 20 27.321 11.817 47.596 1.00 20.16 O HETATM 619 O HOH 21 32.879 7.626 17.375 1.00 31.36 O HETATM 620 O HOH 22 28.866 9.379 53.956 1.00 21.50 O HETATM 621 O HOH 23 35.396 11.853 31.059 1.00 18.89 O HETATM 622 O HOH 24 26.847 4.979 28.587 1.00 28.88 O HETATM 623 O HOH 25 29.194 17.781 44.060 1.00 33.40 O HETATM 624 O HOH 26 23.086 10.839 21.262 1.00 29.47 O HETATM 625 O HOH 27 33.026 13.288 31.566 1.00 22.39 O HETATM 626 O HOH 28 39.012 13.774 30.497 1.00 25.05 O HETATM 627 O HOH 29 29.941 15.061 21.275 1.00 38.77 O HETATM 628 O HOH 30 21.926 7.446 20.351 1.00 16.39 O HETATM 629 O HOH 31 43.980 14.802 25.617 1.00 43.50 O HETATM 630 O HOH 32 32.385 7.985 51.220 1.00 17.71 O HETATM 631 O HOH 33 38.591 9.243 46.531 1.00 22.66 O HETATM 632 O HOH 34 40.277 11.058 44.780 1.00 32.46 O HETATM 633 O HOH 35 26.904 3.580 36.784 1.00 22.28 O HETATM 634 O HOH 36 21.928 6.840 16.449 1.00 19.04 O HETATM 635 O HOH 37 29.368 14.728 33.693 1.00 39.42 O HETATM 636 O HOH 38 30.517 21.095 42.446 1.00 42.46 O HETATM 637 O HOH 39 23.849 13.527 52.567 1.00 40.33 O HETATM 638 O HOH 40 36.820 12.943 28.926 1.00 18.68 O HETATM 639 O HOH 41 30.889 12.808 19.894 1.00 28.15 O HETATM 640 O HOH 42 33.374 0.444 46.241 1.00 21.87 O HETATM 641 O HOH 43 35.694 23.758 45.663 1.00 28.26 O HETATM 642 O HOH 44 35.102 18.381 49.414 1.00 45.42 O HETATM 643 O HOH 45 35.055 9.425 32.684 1.00 14.96 O HETATM 644 O HOH 46 24.492 12.288 23.296 1.00 26.26 O HETATM 645 O HOH 47 44.729 -0.373 32.158 1.00 35.93 O HETATM 646 O HOH 48 29.742 -1.550 29.856 1.00 30.53 O HETATM 647 O HOH 49 24.607 10.202 51.139 1.00 33.90 O HETATM 648 O HOH 50 33.180 19.200 50.110 1.00 24.61 O HETATM 649 O HOH 51 34.523 9.040 20.388 1.00 22.74 O HETATM 650 O HOH 52 37.919 14.594 47.135 1.00 33.40 O HETATM 651 O HOH 53 30.678 14.797 26.954 1.00 41.98 O HETATM 652 O HOH 54 26.276 15.195 22.871 1.00 27.51 O HETATM 653 O HOH 55 31.782 21.795 40.304 1.00 46.53 O HETATM 654 O HOH 56 32.668 -3.813 38.011 1.00 42.58 O HETATM 655 O HOH 57 39.623 5.304 51.075 1.00 48.12 O HETATM 656 O HOH 58 46.368 3.544 32.839 1.00 33.46 O HETATM 657 O HOH 59 26.999 16.803 44.965 1.00 33.70 O HETATM 658 O HOH 60 28.667 5.110 30.199 1.00 29.60 O HETATM 659 O HOH 61 27.712 -2.942 16.159 1.00 40.18 O HETATM 660 O HOH 62 36.967 7.212 50.882 1.00 27.10 O HETATM 661 O HOH 63 35.116 21.104 48.796 1.00 35.22 O HETATM 662 O HOH 64 31.677 12.339 22.631 1.00 43.51 O HETATM 663 O HOH 65 36.924 16.746 48.974 1.00 47.21 O HETATM 664 O HOH 66 26.766 15.845 25.563 1.00 45.01 O HETATM 665 O HOH 67 41.212 0.948 39.243 1.00 36.80 O HETATM 666 O HOH 68 30.554 23.284 47.367 1.00 44.35 O HETATM 667 O HOH 69 34.651 -2.436 36.497 1.00 41.00 O HETATM 668 O HOH 70 23.147 0.896 23.883 1.00 21.09 O HETATM 669 O HOH 71 34.007 13.108 23.337 1.00 46.07 O HETATM 670 O HOH 72 41.100 -3.504 36.740 1.00 40.64 O HETATM 671 O HOH 73 31.653 -1.207 42.261 1.00 39.71 O HETATM 672 O HOH 74 36.261 11.307 49.529 1.00 44.07 O HETATM 673 O HOH 75 38.152 9.728 49.040 1.00 39.77 O HETATM 674 O HOH 76 32.142 24.636 41.213 1.00 31.89 O HETATM 675 O HOH 77 23.261 9.078 16.105 1.00 26.36 O HETATM 676 O HOH 78 37.524 -2.196 37.854 1.00 37.96 O HETATM 677 O HOH 79 22.863 11.381 17.410 1.00 28.21 O HETATM 678 O HOH 80 41.226 7.123 50.506 1.00 39.72 O HETATM 679 O HOH 81 33.881 10.214 50.878 1.00 27.19 O HETATM 680 O HOH 82 35.114 -3.099 38.643 1.00 40.19 O HETATM 681 O HOH 83 35.339 14.783 27.775 1.00 37.69 O HETATM 682 O HOH 84 20.473 3.477 42.018 1.00 37.77 O HETATM 683 O HOH 85 24.332 4.679 35.561 1.00 39.21 O HETATM 684 O HOH 86 19.182 0.516 39.098 1.00 41.09 O HETATM 685 O HOH 87 25.416 10.672 46.084 1.00 30.21 O HETATM 686 O HOH 88 26.526 15.299 36.796 1.00 37.61 O HETATM 687 O HOH 89 24.485 12.048 43.131 1.00 32.20 O HETATM 688 O HOH 90 22.106 6.688 38.817 1.00 34.88 O HETATM 689 O HOH 91 23.663 7.184 42.651 1.00 39.41 O HETATM 690 O HOH 92 22.269 9.550 39.125 1.00 44.51 O HETATM 691 O HOH 93 21.290 10.699 40.902 1.00 48.21 O HETATM 692 N ALA A 94 28.191 14.523 46.836 1.00 0.24 N HETATM 693 CA ALA A 94 28.927 14.253 45.610 1.00 0.06 C HETATM 694 C ALA A 94 27.961 13.787 44.543 1.00 0.23 C HETATM 695 O ALA A 94 26.828 13.396 44.836 1.00 -0.39 O HETATM 696 N ALA A 94 28.407 13.832 43.297 1.00 -0.26 N HETATM 697 CA ALA A 94 27.604 13.360 42.180 1.00 0.13 C HETATM 698 C ALA A 94 27.939 11.899 41.933 1.00 0.20 C HETATM 699 O ALA A 94 29.086 11.559 41.609 1.00 -0.39 O HETATM 700 N ALA A 94 26.946 11.039 42.093 1.00 -0.26 N HETATM 701 CA ALA A 94 27.131 9.614 41.897 1.00 0.16 C HETATM 702 C ALA A 94 26.064 9.080 40.950 1.00 0.21 C HETATM 703 O ALA A 94 25.032 9.714 40.737 1.00 -0.39 O HETATM 704 N ALA A 94 26.333 7.915 40.373 1.00 -0.26 N HETATM 705 CA ALA A 94 25.399 7.240 39.505 1.00 0.13 C HETATM 706 CB ALA A 94 25.567 7.585 38.009 1.00 -0.01 C HETATM 707 CG ALA A 94 26.918 7.168 37.472 1.00 -0.04 C HETATM 708 CD ALA A 94 26.915 7.049 35.952 1.00 -0.01 C HETATM 709 CE ALA A 94 27.174 8.420 35.346 1.00 -0.03 C HETATM 710 NZ ALA A 94 27.578 8.495 33.884 1.00 0.24 N HETATM 711 CM1 ALA A 94 27.753 9.925 33.497 1.00 -0.04 C HETATM 712 H38 ALA A 94 28.046 9.985 32.438 1.00 0.08 H HETATM 713 H39 ALA A 94 28.536 10.380 34.120 1.00 0.08 H HETATM 714 H40 ALA A 94 26.806 10.464 33.647 1.00 0.08 H HETATM 715 CM2 ALA A 94 26.562 7.868 32.989 1.00 -0.04 C HETATM 716 H41 ALA A 94 26.428 6.813 33.269 1.00 0.08 H HETATM 717 H42 ALA A 94 26.905 7.930 31.945 1.00 0.08 H HETATM 718 H43 ALA A 94 25.604 8.399 33.093 1.00 0.08 H HETATM 719 CM3 ALA A 94 28.882 7.788 33.671 1.00 -0.04 C HETATM 720 H44 ALA A 94 29.650 8.232 34.321 1.00 0.08 H HETATM 721 H45 ALA A 94 29.187 7.891 32.619 1.00 0.08 H HETATM 722 H46 ALA A 94 28.766 6.722 33.917 1.00 0.08 H HETATM 723 H36 ALA A 94 27.979 8.888 35.931 1.00 0.08 H HETATM 724 H37 ALA A 94 26.250 9.006 35.459 1.00 0.08 H HETATM 725 H34 ALA A 94 25.937 6.675 35.614 1.00 0.03 H HETATM 726 H35 ALA A 94 27.704 6.351 35.635 1.00 0.03 H HETATM 727 H32 ALA A 94 27.187 6.193 37.904 1.00 0.03 H HETATM 728 H33 ALA A 94 27.665 7.919 37.768 1.00 0.03 H HETATM 729 H30 ALA A 94 25.456 8.672 37.882 1.00 0.03 H HETATM 730 H31 ALA A 94 24.784 7.067 37.436 1.00 0.03 H HETATM 731 C ALA A 94 25.498 5.726 39.695 1.00 0.20 C HETATM 732 O ALA A 94 26.523 5.180 40.113 1.00 -0.39 O HETATM 733 N ALA A 94 24.399 5.038 39.386 1.00 -0.26 N HETATM 734 CA ALA A 94 24.304 3.581 39.543 1.00 0.13 C HETATM 735 C ALA A 94 23.115 3.041 38.750 1.00 0.20 C HETATM 736 O ALA A 94 22.061 3.669 38.721 1.00 -0.39 O HETATM 737 N ALA A 94 23.278 1.874 38.122 1.00 -0.26 N HETATM 738 CA ALA A 94 22.197 1.230 37.379 1.00 0.16 C HETATM 739 C ALA A 94 22.265 -0.274 37.593 1.00 0.21 C HETATM 740 O ALA A 94 23.304 -0.893 37.339 1.00 -0.39 O HETATM 741 N ALA A 94 21.159 -0.861 38.042 1.00 -0.27 N HETATM 742 CA ALA A 94 21.071 -2.310 38.182 1.00 0.09 C HETATM 743 C ALA A 94 20.849 -2.950 36.817 1.00 0.06 C HETATM 744 O ALA A 94 20.074 -2.443 36.004 1.00 -0.57 O HETATM 745 OXT ALA A 94 21.441 -3.985 36.505 1.00 -0.57 O HETATM 746 CB ALA A 94 19.947 -2.688 39.137 1.00 -0.03 C HETATM 747 H64 ALA A 94 19.897 -3.783 39.229 1.00 0.03 H HETATM 748 H65 ALA A 94 18.991 -2.309 38.747 1.00 0.03 H HETATM 749 H66 ALA A 94 20.141 -2.245 40.125 1.00 0.03 H HETATM 750 H63 ALA A 94 22.020 -2.682 38.595 1.00 0.07 H HETATM 751 H62 ALA A 94 20.371 -0.297 38.289 1.00 0.19 H HETATM 752 CB ALA A 94 22.288 1.540 35.882 1.00 0.09 C HETATM 753 OG1 ALA A 94 22.357 2.958 35.685 1.00 -0.39 O HETATM 754 H58 ALA A 94 23.126 3.301 36.125 1.00 0.21 H HETATM 755 CG2 ALA A 94 21.069 0.992 35.156 1.00 -0.03 C HETATM 756 H59 ALA A 94 21.147 1.222 34.083 1.00 0.03 H HETATM 757 H60 ALA A 94 20.159 1.456 35.565 1.00 0.03 H HETATM 758 H61 ALA A 94 21.019 -0.098 35.295 1.00 0.03 H HETATM 759 H57 ALA A 94 23.195 1.071 35.472 1.00 0.06 H HETATM 760 H56 ALA A 94 21.235 1.604 37.759 1.00 0.08 H HETATM 761 H55 ALA A 94 24.171 1.425 38.161 1.00 0.19 H HETATM 762 CB ALA A 94 24.127 3.225 41.026 1.00 0.00 C HETATM 763 CG ALA A 94 24.219 1.734 41.363 1.00 0.04 C HETATM 764 CD ALA A 94 22.928 0.969 41.111 1.00 0.17 C HETATM 765 OE1 ALA A 94 21.829 1.467 41.362 1.00 -0.40 O HETATM 766 NE2 ALA A 94 23.059 -0.250 40.603 1.00 -0.30 N HETATM 767 H53 ALA A 94 22.247 -0.803 40.415 1.00 0.18 H HETATM 768 H54 ALA A 94 23.969 -0.615 40.408 1.00 0.18 H HETATM 769 H51 ALA A 94 24.480 1.634 42.427 1.00 0.05 H HETATM 770 H52 ALA A 94 25.013 1.287 40.747 1.00 0.05 H HETATM 771 H49 ALA A 94 23.137 3.584 41.345 1.00 0.03 H HETATM 772 H50 ALA A 94 24.908 3.750 41.596 1.00 0.03 H HETATM 773 H48 ALA A 94 25.229 3.119 39.167 1.00 0.08 H HETATM 774 H47 ALA A 94 23.606 5.535 39.033 1.00 0.19 H HETATM 775 H29 ALA A 94 24.389 7.557 39.804 1.00 0.08 H HETATM 776 H28 ALA A 94 27.220 7.487 40.547 1.00 0.19 H HETATM 777 CB ALA A 94 27.075 8.848 43.234 1.00 0.09 C HETATM 778 OG1 ALA A 94 25.775 8.995 43.819 1.00 -0.39 O HETATM 779 H24 ALA A 94 25.121 8.644 43.226 1.00 0.21 H HETATM 780 CG2 ALA A 94 28.123 9.372 44.211 1.00 -0.03 C HETATM 781 H25 ALA A 94 28.060 8.808 45.154 1.00 0.03 H HETATM 782 H26 ALA A 94 27.939 10.438 44.408 1.00 0.03 H HETATM 783 H27 ALA A 94 29.125 9.247 43.776 1.00 0.03 H HETATM 784 H23 ALA A 94 27.267 7.782 43.041 1.00 0.06 H HETATM 785 H22 ALA A 94 28.120 9.451 41.444 1.00 0.08 H HETATM 786 H21 ALA A 94 26.044 11.381 42.356 1.00 0.19 H HETATM 787 CB ALA A 94 27.877 14.208 40.943 1.00 -0.01 C HETATM 788 CG ALA A 94 27.299 15.605 41.065 1.00 -0.02 C HETATM 789 CD ALA A 94 27.697 16.481 39.898 1.00 0.06 C HETATM 790 NE ALA A 94 29.147 16.558 39.763 1.00 -0.27 N HETATM 791 CZ ALA A 94 29.838 16.059 38.747 1.00 0.29 C HETATM 792 NH1 ALA A 94 29.213 15.450 37.746 1.00 -0.28 N HETATM 793 H17 ALA A 94 29.755 15.064 36.959 1.00 0.26 H HETATM 794 H18 ALA A 94 28.187 15.363 37.756 1.00 0.26 H HETATM 795 NH2 ALA A 94 31.156 16.182 38.727 1.00 -0.28 N HETATM 796 H19 ALA A 94 31.641 16.654 39.503 1.00 0.26 H HETATM 797 H20 ALA A 94 31.696 15.805 37.935 1.00 0.26 H HETATM 798 H16 ALA A 94 29.672 17.034 40.510 1.00 0.26 H HETATM 799 H14 ALA A 94 27.298 17.494 40.058 1.00 0.07 H HETATM 800 H15 ALA A 94 27.273 16.061 38.974 1.00 0.07 H HETATM 801 H12 ALA A 94 27.667 16.062 41.995 1.00 0.03 H HETATM 802 H13 ALA A 94 26.202 15.535 41.099 1.00 0.03 H HETATM 803 H10 ALA A 94 27.427 13.714 40.069 1.00 0.03 H HETATM 804 H11 ALA A 94 28.965 14.286 40.801 1.00 0.03 H HETATM 805 H9 ALA A 94 26.538 13.445 42.438 1.00 0.08 H HETATM 806 H8 ALA A 94 29.320 14.200 43.119 1.00 0.19 H HETATM 807 CB ALA A 94 29.991 13.208 45.857 1.00 -0.00 C HETATM 808 H5 ALA A 94 30.538 13.014 44.923 1.00 0.03 H HETATM 809 H6 ALA A 94 29.518 12.278 46.204 1.00 0.03 H HETATM 810 H7 ALA A 94 30.691 13.572 46.624 1.00 0.03 H HETATM 811 H4 ALA A 94 29.413 15.180 45.272 1.00 0.11 H HETATM 812 H1 ALA A 94 28.831 14.834 47.550 1.00 0.20 H HETATM 813 H2 ALA A 94 27.728 13.681 47.142 1.00 0.20 H HETATM 814 H3 ALA A 94 27.504 15.241 46.664 1.00 0.20 H CONECT 1 2 8 9 10 CONECT 8 1 CONECT 9 1 CONECT 10 1 CONECT 170 169 600 CONECT 189 188 600 CONECT 288 287 599 CONECT 313 312 599 CONECT 369 368 371 600 CONECT 402 401 600 CONECT 538 537 599 CONECT 565 564 599 CONECT 599 288 313 538 565 CONECT 600 170 189 369 402 CONECT 692 693 812 813 814 CONECT 693 692 694 807 811 CONECT 694 693 695 696 CONECT 695 694 CONECT 696 694 697 806 CONECT 697 696 698 787 805 CONECT 698 697 699 700 CONECT 699 698 CONECT 700 698 701 786 CONECT 701 700 702 777 785 CONECT 702 701 703 704 CONECT 703 702 CONECT 704 702 705 776 CONECT 705 704 706 731 775 CONECT 706 705 707 729 730 CONECT 707 706 708 727 728 CONECT 708 707 709 725 726 CONECT 709 708 710 723 724 CONECT 710 709 711 715 719 CONECT 711 710 712 713 714 CONECT 712 711 CONECT 713 711 CONECT 714 711 CONECT 715 710 716 717 718 CONECT 716 715 CONECT 717 715 CONECT 718 715 CONECT 719 710 720 721 722 CONECT 720 719 CONECT 721 719 CONECT 722 719 CONECT 723 709 CONECT 724 709 CONECT 725 708 CONECT 726 708 CONECT 727 707 CONECT 728 707 CONECT 729 706 CONECT 730 706 CONECT 731 705 732 733 CONECT 732 731 CONECT 733 731 734 774 CONECT 734 733 735 762 773 CONECT 735 734 736 737 CONECT 736 735 CONECT 737 735 738 761 CONECT 738 737 739 752 760 CONECT 739 738 740 741 CONECT 740 739 CONECT 741 739 742 751 CONECT 742 741 743 746 750 CONECT 743 742 744 745 CONECT 744 743 CONECT 745 743 CONECT 746 742 747 748 749 CONECT 747 746 CONECT 748 746 CONECT 749 746 CONECT 750 742 CONECT 751 741 CONECT 752 738 753 755 759 CONECT 753 752 754 CONECT 754 753 CONECT 755 752 756 757 758 CONECT 756 755 CONECT 757 755 CONECT 758 755 CONECT 759 752 CONECT 760 738 CONECT 761 737 CONECT 762 734 763 771 772 CONECT 763 762 764 769 770 CONECT 764 763 765 766 CONECT 765 764 CONECT 766 764 767 768 CONECT 767 766 CONECT 768 766 CONECT 769 763 CONECT 770 763 CONECT 771 762 CONECT 772 762 CONECT 773 734 CONECT 774 733 CONECT 775 705 CONECT 776 704 CONECT 777 701 778 780 784 CONECT 778 777 779 CONECT 779 778 CONECT 780 777 781 782 783 CONECT 781 780 CONECT 782 780 CONECT 783 780 CONECT 784 777 CONECT 785 701 CONECT 786 700 CONECT 787 697 788 803 804 CONECT 788 787 789 801 802 CONECT 789 788 790 799 800 CONECT 790 789 791 798 CONECT 791 790 792 795 CONECT 792 791 793 794 CONECT 793 792 CONECT 794 792 CONECT 795 791 796 797 CONECT 796 795 CONECT 797 795 CONECT 798 790 CONECT 799 789 CONECT 800 789 CONECT 801 788 CONECT 802 788 CONECT 803 787 CONECT 804 787 CONECT 805 697 CONECT 806 696 CONECT 807 693 808 809 810 CONECT 808 807 CONECT 809 807 CONECT 810 807 CONECT 811 693 CONECT 812 692 CONECT 813 692 CONECT 814 692 MASTER 0 0 0 0 0 0 0 0 813 1 137 5 END
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64aa, >5C13_1|Chains... *
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63aa, >5WXG_1|Chain... at 100%
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1okw
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1pip
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1py1
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1q5l
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1qsc
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PDBbind
7-mer
1rzx
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PDBbind
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1slg
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1sts
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PDBbind
7-mer
1tze
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PDBbind
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1umw
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2er6
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PDBbind
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2joa
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PDBbind
7-mer
2l7u
RCSB PDB
PDBbind
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PDBbind
7-mer
2nmb
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PDBbind
7-mer
2pem
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PDBbind
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2pv1
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2q3z
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PDBbind
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2w6u
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2w78
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PDBbind
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2xqq
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2zlf
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3dda
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PDBbind
7-mer
3ddb
RCSB PDB
PDBbind
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3fvh
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3ifl
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PDBbind
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3ifo
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3ifp
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3l81
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PDBbind
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3nzi
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3rul
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3stj
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3uqr
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3vfj
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3wdc
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PDBbind
7-mer
3wdd
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PDBbind
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3wde
RCSB PDB
PDBbind
7-mer
4aif
RCSB PDB
PDBbind
7-mer
4dfw
RCSB PDB
PDBbind
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4dvf
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4eqf
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PDBbind
7-mer
4ezw
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4ezx
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4ezy
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PDBbind
7-mer
4ezz
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PDBbind
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4fgx
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4gpl
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RCSB PDB
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RCSB PDB
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7-mer
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RCSB PDB
PDBbind
7-mer
5hjd
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RCSB PDB
PDBbind
7-mer
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PDBbind
7-mer
5m63
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PDBbind
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5n7g
RCSB PDB
PDBbind
7-mer
5ovc
RCSB PDB
PDBbind
7-mer
5ovp
RCSB PDB
PDBbind
7-mer
5ovv
RCSB PDB
PDBbind
7-mer
5oyd
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PDBbind
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5w38
RCSB PDB
PDBbind
7-mer
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RCSB PDB
PDBbind
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PDBbind
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PDBbind
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5y20
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PDBbind
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PDBbind
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PDBbind
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PDBbind
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PDBbind
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PDBbind
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PDBbind
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PDBbind
7-mer
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PDBbind
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PDBbind
7-mer
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RCSB PDB
PDBbind
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PDBbind
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Entry Information
PDB ID
5wxh
Complex Type
Protein-Ligand
PDBbind Subset
refined set
Protein Name
Transcription initiation factor TFIID subunit 3
Ligand Name
7-mer
EC.Number
E.C.-.-.-.-
Resolution
1.3(Å)
Affinity (Kd/Ki/IC50)
Kd=0.7uM
Release Year
2017
Protein/NA Sequence
Check fasta file
Primary Reference
(2017) Proc. Natl. Acad. Sci. U.S.A. Vol. 114: pp. E7245-E7254
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):
Q5VWG9
P68431
Entrez Gene ID
NCBI Entrez Gene ID:
83860
8350
8351
8352
8353
8354
8355
8356
8357
8358
8968
ASD
Information of known allosteric effects of PDB entries
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