Browse entries in the PDBbind-CN Database
HEADER 4N7H_COMPLEX COMPND 4N7H_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 33 GLY PHE LEU PRO LYS GLY TRP GLU VAL ARG HIS ALA PRO SEQRES 2 A 33 ASN GLY ARG PRO PHE PHE ILE ASP HIS ASN THR LYS THR SEQRES 3 A 33 THR THR TRP GLU ASP PRO ARG HET GLU A 65 129 ATOM 1 N GLY A 421 19.053 -1.855 0.946 1.00 39.37 N ATOM 2 CA GLY A 421 17.951 -2.739 0.615 1.00 31.75 C ATOM 3 C GLY A 421 17.137 -2.154 -0.528 1.00 30.17 C ATOM 4 O GLY A 421 17.329 -0.998 -0.930 1.00 26.20 O ATOM 5 HN3 GLY A 421 18.678 -0.928 1.233 1.00 0.00 H ATOM 6 HN2 GLY A 421 19.666 -1.740 0.114 1.00 0.00 H ATOM 7 HN1 GLY A 421 19.602 -2.265 1.728 1.00 0.00 H ATOM 8 N PHE A 422 16.234 -2.951 -1.081 1.00 26.75 N ATOM 9 CA PHE A 422 15.382 -2.458 -2.157 1.00 20.23 C ATOM 10 C PHE A 422 14.345 -1.484 -1.643 1.00 24.23 C ATOM 11 O PHE A 422 13.857 -1.607 -0.515 1.00 27.39 O ATOM 12 CB PHE A 422 14.667 -3.603 -2.874 1.00 25.87 C ATOM 13 CG PHE A 422 15.589 -4.551 -3.567 1.00 26.17 C ATOM 14 CD1 PHE A 422 16.420 -4.117 -4.579 1.00 28.10 C ATOM 15 CD2 PHE A 422 15.607 -5.886 -3.215 1.00 29.60 C ATOM 16 CE1 PHE A 422 17.270 -5.004 -5.220 1.00 26.97 C ATOM 17 CE2 PHE A 422 16.454 -6.767 -3.827 1.00 28.92 C ATOM 18 CZ PHE A 422 17.289 -6.333 -4.834 1.00 27.44 C ATOM 19 H PHE A 422 16.133 -3.931 -0.747 1.00 0.00 H ATOM 20 N LEU A 423 13.983 -0.528 -2.487 1.00 22.58 N ATOM 21 CA LEU A 423 12.928 0.421 -2.151 1.00 24.41 C ATOM 22 C LEU A 423 11.586 -0.295 -2.098 1.00 24.94 C ATOM 23 O LEU A 423 11.406 -1.322 -2.764 1.00 28.70 O ATOM 24 CB LEU A 423 12.897 1.543 -3.193 1.00 25.38 C ATOM 25 CG LEU A 423 14.084 2.504 -3.197 1.00 23.66 C ATOM 26 CD1 LEU A 423 14.212 3.292 -4.503 1.00 26.20 C ATOM 27 CD2 LEU A 423 13.898 3.430 -2.035 1.00 24.11 C ATOM 28 H LEU A 423 14.461 -0.453 -3.408 1.00 0.00 H ATOM 29 N PRO A 424 10.609 0.261 -1.358 1.00 25.00 N ATOM 30 CA PRO A 424 9.268 -0.323 -1.413 1.00 28.60 C ATOM 31 C PRO A 424 8.711 -0.286 -2.816 1.00 27.64 C ATOM 32 O PRO A 424 9.179 0.461 -3.672 1.00 26.68 O ATOM 33 CB PRO A 424 8.430 0.572 -0.489 1.00 28.69 C ATOM 34 CG PRO A 424 9.387 1.334 0.329 1.00 29.52 C ATOM 35 CD PRO A 424 10.660 1.448 -0.490 1.00 26.59 C ATOM 36 N LYS A 425 7.711 -1.108 -3.041 1.00 27.12 N ATOM 37 CA LYS A 425 7.056 -1.215 -4.321 1.00 30.58 C ATOM 38 C LYS A 425 6.501 0.154 -4.720 1.00 27.72 C ATOM 39 O LYS A 425 5.906 0.853 -3.897 1.00 31.28 O ATOM 40 CB LYS A 425 5.976 -2.279 -4.197 1.00 36.57 C ATOM 41 CG LYS A 425 5.202 -2.625 -5.420 1.00 44.03 C ATOM 42 CD LYS A 425 4.146 -3.681 -5.010 1.00 43.63 C ATOM 43 CE LYS A 425 3.382 -4.281 -6.207 1.00 46.54 C ATOM 44 NZ LYS A 425 4.288 -5.080 -7.107 1.00 50.19 N ATOM 45 HZ1 LYS A 425 5.040 -4.463 -7.475 1.00 0.00 H ATOM 46 HZ2 LYS A 425 4.712 -5.860 -6.566 1.00 0.00 H ATOM 47 HZ3 LYS A 425 3.735 -5.466 -7.899 1.00 0.00 H ATOM 48 H LYS A 425 7.377 -1.709 -2.261 1.00 0.00 H ATOM 49 N GLY A 426 6.771 0.562 -5.950 1.00 29.67 N ATOM 50 CA GLY A 426 6.274 1.833 -6.453 1.00 28.42 C ATOM 51 C GLY A 426 7.234 2.992 -6.327 1.00 28.77 C ATOM 52 O GLY A 426 6.943 4.076 -6.832 1.00 28.45 O ATOM 53 H GLY A 426 7.351 -0.039 -6.570 1.00 0.00 H ATOM 54 N TRP A 427 8.391 2.770 -5.695 1.00 24.38 N ATOM 55 CA TRP A 427 9.372 3.843 -5.475 1.00 21.53 C ATOM 56 C TRP A 427 10.657 3.699 -6.291 1.00 27.47 C ATOM 57 O TRP A 427 11.060 2.590 -6.654 1.00 28.50 O ATOM 58 CB TRP A 427 9.768 3.901 -3.997 1.00 27.16 C ATOM 59 CG TRP A 427 8.706 4.360 -3.024 1.00 22.50 C ATOM 60 CD1 TRP A 427 7.592 3.685 -2.640 1.00 23.58 C ATOM 61 CD2 TRP A 427 8.714 5.582 -2.282 1.00 22.94 C ATOM 62 NE1 TRP A 427 6.904 4.412 -1.696 1.00 23.45 N ATOM 63 CE2 TRP A 427 7.574 5.581 -1.463 1.00 21.63 C ATOM 64 CE3 TRP A 427 9.580 6.683 -2.232 1.00 20.36 C ATOM 65 CZ2 TRP A 427 7.270 6.637 -0.611 1.00 20.04 C ATOM 66 CZ3 TRP A 427 9.284 7.716 -1.369 1.00 21.27 C ATOM 67 CH2 TRP A 427 8.136 7.690 -0.588 1.00 22.00 C ATOM 68 HE1 TRP A 427 6.019 4.120 -1.235 1.00 0.00 H ATOM 69 H TRP A 427 8.603 1.812 -5.350 1.00 0.00 H ATOM 70 N GLU A 428 11.305 4.824 -6.574 1.00 20.81 N ATOM 71 CA GLU A 428 12.622 4.795 -7.190 1.00 24.27 C ATOM 72 C GLU A 428 13.429 5.931 -6.593 1.00 25.48 C ATOM 73 O GLU A 428 12.879 6.783 -5.875 1.00 23.61 O ATOM 74 CB GLU A 428 12.542 4.888 -8.714 1.00 31.30 C ATOM 75 CG GLU A 428 11.842 6.093 -9.237 1.00 25.59 C ATOM 76 CD GLU A 428 12.053 6.303 -10.744 1.00 27.42 C ATOM 77 OE1 GLU A 428 11.050 6.488 -11.456 1.00 31.20 O ATOM 78 OE2 GLU A 428 13.224 6.284 -11.199 1.00 39.16 O ATOM 79 H GLU A 428 10.864 5.739 -6.352 1.00 0.00 H ATOM 80 N VAL A 429 14.737 5.917 -6.828 1.00 25.88 N ATOM 81 CA VAL A 429 15.585 7.011 -6.375 1.00 23.20 C ATOM 82 C VAL A 429 16.379 7.572 -7.556 1.00 27.33 C ATOM 83 O VAL A 429 16.805 6.829 -8.430 1.00 26.38 O ATOM 84 CB VAL A 429 16.510 6.548 -5.231 1.00 26.20 C ATOM 85 CG1 VAL A 429 17.353 5.356 -5.658 1.00 25.92 C ATOM 86 CG2 VAL A 429 17.351 7.705 -4.683 1.00 23.00 C ATOM 87 H VAL A 429 15.159 5.117 -7.341 1.00 0.00 H ATOM 88 N ARG A 430 16.556 8.887 -7.580 1.00 24.88 N ATOM 89 CA ARG A 430 17.327 9.573 -8.622 1.00 23.37 C ATOM 90 C ARG A 430 18.102 10.703 -7.950 1.00 27.51 C ATOM 91 O ARG A 430 17.954 10.929 -6.760 1.00 25.67 O ATOM 92 CB ARG A 430 16.424 10.133 -9.721 1.00 24.18 C ATOM 93 CG ARG A 430 15.622 9.094 -10.499 1.00 26.97 C ATOM 94 CD ARG A 430 14.902 9.709 -11.694 1.00 32.04 C ATOM 95 NE ARG A 430 13.832 8.842 -12.182 1.00 30.91 N ATOM 96 CZ ARG A 430 13.063 9.116 -13.237 1.00 32.09 C ATOM 97 NH1 ARG A 430 13.264 10.218 -13.940 1.00 30.74 N ATOM 98 NH2 ARG A 430 12.098 8.281 -13.594 1.00 31.52 N ATOM 99 HE ARG A 430 13.658 7.952 -11.673 1.00 0.00 H ATOM 100 HH12 ARG A 430 12.662 10.428 -14.762 1.00 0.00 H ATOM 101 HH11 ARG A 430 14.024 10.875 -13.671 1.00 0.00 H ATOM 102 HH22 ARG A 430 11.501 8.498 -14.417 1.00 0.00 H ATOM 103 HH21 ARG A 430 11.938 7.409 -13.051 1.00 0.00 H ATOM 104 H ARG A 430 16.128 9.458 -6.824 1.00 0.00 H ATOM 105 N HIS A 431 18.910 11.416 -8.718 1.00 28.46 N ATOM 106 CA HIS A 431 19.705 12.505 -8.180 1.00 28.35 C ATOM 107 C HIS A 431 19.153 13.807 -8.729 1.00 23.71 C ATOM 108 O HIS A 431 18.903 13.920 -9.929 1.00 24.10 O ATOM 109 CB HIS A 431 21.205 12.339 -8.541 1.00 31.61 C ATOM 110 CG HIS A 431 21.885 11.230 -7.788 1.00 35.73 C ATOM 111 ND1 HIS A 431 22.576 11.443 -6.613 1.00 38.71 N ATOM 112 CD2 HIS A 431 21.942 9.896 -8.019 1.00 39.14 C ATOM 113 CE1 HIS A 431 23.050 10.291 -6.165 1.00 41.48 C ATOM 114 NE2 HIS A 431 22.683 9.336 -7.003 1.00 42.64 N ATOM 115 H HIS A 431 18.977 11.191 -9.731 1.00 0.00 H ATOM 116 N ALA A 432 18.984 14.787 -7.843 1.00 24.74 N ATOM 117 CA ALA A 432 18.457 16.094 -8.212 1.00 24.21 C ATOM 118 C ALA A 432 19.558 16.898 -8.828 1.00 28.74 C ATOM 119 O ALA A 432 20.724 16.515 -8.725 1.00 31.69 O ATOM 120 CB ALA A 432 17.907 16.807 -7.004 1.00 26.21 C ATOM 121 H ALA A 432 19.238 14.612 -6.850 1.00 0.00 H ATOM 122 N PRO A 433 19.207 18.022 -9.462 1.00 29.70 N ATOM 123 CA PRO A 433 20.268 18.847 -10.034 1.00 33.30 C ATOM 124 C PRO A 433 21.380 19.166 -9.035 1.00 31.30 C ATOM 125 O PRO A 433 22.542 19.162 -9.445 1.00 38.26 O ATOM 126 CB PRO A 433 19.519 20.110 -10.465 1.00 34.08 C ATOM 127 CG PRO A 433 18.169 19.594 -10.870 1.00 40.10 C ATOM 128 CD PRO A 433 17.870 18.472 -9.896 1.00 35.29 C ATOM 129 N ASN A 434 21.050 19.405 -7.762 1.00 32.36 N ATOM 130 CA ASN A 434 22.082 19.753 -6.787 1.00 32.38 C ATOM 131 C ASN A 434 22.873 18.540 -6.341 1.00 36.52 C ATOM 132 O ASN A 434 23.758 18.643 -5.483 1.00 42.41 O ATOM 133 CB ASN A 434 21.483 20.440 -5.569 1.00 35.25 C ATOM 134 CG ASN A 434 20.626 19.502 -4.722 1.00 33.28 C ATOM 135 OD1 ASN A 434 20.550 18.305 -4.982 1.00 34.14 O ATOM 136 ND2 ASN A 434 19.975 20.055 -3.698 1.00 34.69 N ATOM 137 HD22 ASN A 434 20.067 21.074 -3.513 1.00 0.00 H ATOM 138 HD21 ASN A 434 19.375 19.467 -3.085 1.00 0.00 H ATOM 139 H ASN A 434 20.055 19.343 -7.464 1.00 0.00 H ATOM 140 N GLY A 435 22.532 17.386 -6.898 1.00 33.68 N ATOM 141 CA GLY A 435 23.289 16.169 -6.667 1.00 33.87 C ATOM 142 C GLY A 435 22.764 15.286 -5.550 1.00 34.46 C ATOM 143 O GLY A 435 23.251 14.169 -5.339 1.00 37.00 O ATOM 144 H GLY A 435 21.698 17.352 -7.518 1.00 0.00 H ATOM 145 N ARG A 436 21.781 15.784 -4.814 1.00 32.72 N ATOM 146 CA ARG A 436 21.252 15.062 -3.671 1.00 27.58 C ATOM 147 C ARG A 436 20.279 13.997 -4.178 1.00 29.19 C ATOM 148 O ARG A 436 19.496 14.258 -5.091 1.00 25.49 O ATOM 149 CB ARG A 436 20.577 16.047 -2.721 1.00 30.56 C ATOM 150 CG ARG A 436 20.097 15.473 -1.441 1.00 27.04 C ATOM 151 CD ARG A 436 19.435 16.531 -0.582 1.00 27.90 C ATOM 152 NE ARG A 436 18.859 15.967 0.637 1.00 28.37 N ATOM 153 CZ ARG A 436 18.167 16.665 1.527 1.00 25.23 C ATOM 154 NH1 ARG A 436 17.938 17.952 1.313 1.00 29.07 N ATOM 155 NH2 ARG A 436 17.673 16.074 2.610 1.00 28.66 N ATOM 156 HE ARG A 436 19.001 14.953 0.818 1.00 0.00 H ATOM 157 HH12 ARG A 436 17.396 18.506 2.006 1.00 0.00 H ATOM 158 HH11 ARG A 436 18.300 18.408 0.452 1.00 0.00 H ATOM 159 HH22 ARG A 436 17.131 16.628 3.303 1.00 0.00 H ATOM 160 HH21 ARG A 436 17.828 15.057 2.764 1.00 0.00 H ATOM 161 H ARG A 436 21.380 16.711 -5.060 1.00 0.00 H ATOM 162 N PRO A 437 20.330 12.788 -3.609 1.00 27.23 N ATOM 163 CA PRO A 437 19.337 11.805 -4.037 1.00 22.74 C ATOM 164 C PRO A 437 17.949 12.215 -3.560 1.00 24.68 C ATOM 165 O PRO A 437 17.838 12.753 -2.450 1.00 22.15 O ATOM 166 CB PRO A 437 19.802 10.515 -3.373 1.00 25.03 C ATOM 167 CG PRO A 437 20.576 10.967 -2.189 1.00 29.64 C ATOM 168 CD PRO A 437 21.191 12.270 -2.529 1.00 26.52 C ATOM 169 N PHE A 438 16.933 12.028 -4.407 1.00 24.68 N ATOM 170 CA PHE A 438 15.546 12.154 -3.962 1.00 21.61 C ATOM 171 C PHE A 438 14.780 10.919 -4.316 1.00 23.42 C ATOM 172 O PHE A 438 15.126 10.197 -5.246 1.00 23.65 O ATOM 173 CB PHE A 438 14.866 13.402 -4.534 1.00 21.51 C ATOM 174 CG PHE A 438 14.668 13.411 -6.025 1.00 23.41 C ATOM 175 CD1 PHE A 438 15.742 13.567 -6.893 1.00 22.59 C ATOM 176 CD2 PHE A 438 13.378 13.363 -6.572 1.00 23.53 C ATOM 177 CE1 PHE A 438 15.533 13.619 -8.278 1.00 22.07 C ATOM 178 CE2 PHE A 438 13.183 13.398 -7.944 1.00 25.17 C ATOM 179 CZ PHE A 438 14.264 13.543 -8.793 1.00 22.83 C ATOM 180 H PHE A 438 17.132 11.789 -5.399 1.00 0.00 H ATOM 181 N PHE A 439 13.727 10.667 -3.558 1.00 19.13 N ATOM 182 CA PHE A 439 12.973 9.441 -3.702 1.00 17.42 C ATOM 183 C PHE A 439 11.630 9.775 -4.311 1.00 22.09 C ATOM 184 O PHE A 439 10.998 10.771 -3.958 1.00 18.03 O ATOM 185 CB PHE A 439 12.805 8.742 -2.356 1.00 19.65 C ATOM 186 CG PHE A 439 14.118 8.378 -1.721 1.00 20.14 C ATOM 187 CD1 PHE A 439 14.834 9.323 -1.005 1.00 20.02 C ATOM 188 CD2 PHE A 439 14.684 7.134 -1.927 1.00 22.53 C ATOM 189 CE1 PHE A 439 16.066 9.003 -0.459 1.00 23.64 C ATOM 190 CE2 PHE A 439 15.915 6.828 -1.389 1.00 23.60 C ATOM 191 CZ PHE A 439 16.596 7.767 -0.662 1.00 25.90 C ATOM 192 H PHE A 439 13.435 11.364 -2.844 1.00 0.00 H ATOM 193 N ILE A 440 11.199 8.896 -5.202 1.00 19.29 N ATOM 194 CA ILE A 440 10.022 9.129 -6.012 1.00 17.21 C ATOM 195 C ILE A 440 8.986 8.087 -5.717 1.00 19.83 C ATOM 196 O ILE A 440 9.246 6.892 -5.854 1.00 20.20 O ATOM 197 CB ILE A 440 10.383 9.091 -7.508 1.00 19.04 C ATOM 198 CG1 ILE A 440 11.416 10.186 -7.814 1.00 23.37 C ATOM 199 CG2 ILE A 440 9.140 9.233 -8.354 1.00 21.06 C ATOM 200 CD1 ILE A 440 12.306 9.901 -9.009 1.00 28.27 C ATOM 201 H ILE A 440 11.724 8.007 -5.324 1.00 0.00 H ATOM 202 N ASP A 441 7.803 8.561 -5.331 1.00 19.96 N ATOM 203 CA ASP A 441 6.683 7.723 -4.944 1.00 18.05 C ATOM 204 C ASP A 441 5.678 7.688 -6.077 1.00 21.10 C ATOM 205 O ASP A 441 4.897 8.623 -6.237 1.00 21.20 O ATOM 206 CB ASP A 441 6.052 8.296 -3.671 1.00 22.42 C ATOM 207 CG ASP A 441 4.919 7.462 -3.141 1.00 24.67 C ATOM 208 OD1 ASP A 441 4.545 6.448 -3.790 1.00 23.23 O ATOM 209 OD2 ASP A 441 4.398 7.852 -2.056 1.00 25.92 O ATOM 210 H ASP A 441 7.674 9.593 -5.305 1.00 0.00 H ATOM 211 N HIS A 442 5.743 6.648 -6.904 1.00 21.40 N ATOM 212 CA HIS A 442 4.813 6.542 -8.030 1.00 24.67 C ATOM 213 C HIS A 442 3.418 6.123 -7.593 1.00 25.42 C ATOM 214 O HIS A 442 2.457 6.280 -8.349 1.00 32.04 O ATOM 215 CB HIS A 442 5.356 5.560 -9.061 1.00 22.46 C ATOM 216 CG HIS A 442 6.587 6.046 -9.737 1.00 22.07 C ATOM 217 ND1 HIS A 442 6.555 6.978 -10.746 1.00 25.50 N ATOM 218 CD2 HIS A 442 7.891 5.743 -9.549 1.00 25.28 C ATOM 219 CE1 HIS A 442 7.783 7.228 -11.156 1.00 28.56 C ATOM 220 NE2 HIS A 442 8.614 6.482 -10.456 1.00 27.61 N ATOM 221 H HIS A 442 6.457 5.908 -6.750 1.00 0.00 H ATOM 222 N ASN A 443 3.307 5.595 -6.380 1.00 25.94 N ATOM 223 CA ASN A 443 2.012 5.251 -5.795 1.00 25.85 C ATOM 224 C ASN A 443 1.128 6.472 -5.547 1.00 30.40 C ATOM 225 O ASN A 443 -0.097 6.382 -5.664 1.00 31.29 O ATOM 226 CB ASN A 443 2.202 4.497 -4.489 1.00 30.02 C ATOM 227 CG ASN A 443 2.991 3.232 -4.672 1.00 30.41 C ATOM 228 OD1 ASN A 443 2.708 2.453 -5.572 1.00 33.07 O ATOM 229 ND2 ASN A 443 4.003 3.034 -3.848 1.00 34.69 N ATOM 230 HD22 ASN A 443 4.205 3.725 -3.097 1.00 0.00 H ATOM 231 HD21 ASN A 443 4.598 2.187 -3.949 1.00 0.00 H ATOM 232 H ASN A 443 4.170 5.420 -5.827 1.00 0.00 H ATOM 233 N THR A 444 1.736 7.608 -5.194 1.00 23.89 N ATOM 234 CA THR A 444 0.971 8.811 -4.906 1.00 21.52 C ATOM 235 C THR A 444 1.371 9.992 -5.791 1.00 23.86 C ATOM 236 O THR A 444 0.783 11.083 -5.682 1.00 24.40 O ATOM 237 CB THR A 444 1.133 9.241 -3.450 1.00 23.27 C ATOM 238 OG1 THR A 444 2.528 9.426 -3.177 1.00 23.74 O ATOM 239 CG2 THR A 444 0.587 8.181 -2.495 1.00 24.61 C ATOM 240 HG1 THR A 444 3.009 8.575 -3.332 1.00 0.00 H ATOM 241 H THR A 444 2.773 7.633 -5.124 1.00 0.00 H ATOM 242 N LYS A 445 2.357 9.777 -6.666 1.00 22.51 N ATOM 243 CA LYS A 445 2.857 10.811 -7.581 1.00 19.64 C ATOM 244 C LYS A 445 3.378 11.973 -6.782 1.00 20.81 C ATOM 245 O LYS A 445 2.992 13.130 -6.975 1.00 21.23 O ATOM 246 CB LYS A 445 1.784 11.266 -8.565 1.00 25.41 C ATOM 247 CG LYS A 445 1.285 10.122 -9.423 1.00 26.16 C ATOM 248 CD LYS A 445 0.328 10.606 -10.486 1.00 33.76 C ATOM 249 CE LYS A 445 -0.039 9.475 -11.414 1.00 41.13 C ATOM 250 NZ LYS A 445 -1.083 9.872 -12.406 1.00 59.27 N ATOM 251 HZ1 LYS A 445 -1.943 10.168 -11.902 1.00 0.00 H ATOM 252 HZ2 LYS A 445 -0.729 10.661 -12.983 1.00 0.00 H ATOM 253 HZ3 LYS A 445 -1.301 9.062 -13.021 1.00 0.00 H ATOM 254 H LYS A 445 2.791 8.833 -6.701 1.00 0.00 H ATOM 255 N THR A 446 4.276 11.641 -5.862 1.00 21.47 N ATOM 256 CA THR A 446 4.940 12.628 -5.023 1.00 21.96 C ATOM 257 C THR A 446 6.419 12.251 -4.896 1.00 19.87 C ATOM 258 O THR A 446 6.821 11.168 -5.327 1.00 19.39 O ATOM 259 CB THR A 446 4.304 12.692 -3.625 1.00 22.95 C ATOM 260 OG1 THR A 446 4.397 11.406 -3.010 1.00 19.28 O ATOM 261 CG2 THR A 446 2.844 13.087 -3.727 1.00 20.88 C ATOM 262 HG1 THR A 446 3.917 10.741 -3.565 1.00 0.00 H ATOM 263 H THR A 446 4.514 10.637 -5.736 1.00 0.00 H ATOM 264 N THR A 447 7.213 13.168 -4.346 1.00 16.58 N ATOM 265 CA THR A 447 8.633 12.937 -4.085 1.00 17.79 C ATOM 266 C THR A 447 9.011 13.412 -2.688 1.00 18.65 C ATOM 267 O THR A 447 8.251 14.119 -2.027 1.00 16.95 O ATOM 268 CB THR A 447 9.517 13.681 -5.084 1.00 18.68 C ATOM 269 OG1 THR A 447 9.389 15.091 -4.858 1.00 17.38 O ATOM 270 CG2 THR A 447 9.123 13.363 -6.515 1.00 17.06 C ATOM 271 HG1 THR A 447 9.960 15.580 -5.502 1.00 0.00 H ATOM 272 H THR A 447 6.805 14.090 -4.091 1.00 0.00 H ATOM 273 N THR A 448 10.214 13.048 -2.257 1.00 16.99 N ATOM 274 CA THR A 448 10.684 13.405 -0.931 1.00 17.49 C ATOM 275 C THR A 448 12.186 13.274 -0.867 1.00 21.50 C ATOM 276 O THR A 448 12.773 12.466 -1.603 1.00 19.50 O ATOM 277 CB THR A 448 10.062 12.504 0.177 1.00 19.85 C ATOM 278 OG1 THR A 448 10.642 12.840 1.447 1.00 22.40 O ATOM 279 CG2 THR A 448 10.309 11.033 -0.103 1.00 17.00 C ATOM 280 HG1 THR A 448 10.458 13.791 1.651 1.00 0.00 H ATOM 281 H THR A 448 10.833 12.495 -2.884 1.00 0.00 H ATOM 282 N TRP A 449 12.814 14.072 -0.007 1.00 20.27 N ATOM 283 CA TRP A 449 14.254 13.917 0.221 1.00 22.31 C ATOM 284 C TRP A 449 14.540 12.717 1.092 1.00 22.33 C ATOM 285 O TRP A 449 15.679 12.240 1.141 1.00 24.89 O ATOM 286 CB TRP A 449 14.865 15.136 0.918 1.00 21.43 C ATOM 287 CG TRP A 449 15.077 16.381 0.145 1.00 22.80 C ATOM 288 CD1 TRP A 449 14.709 17.639 0.536 1.00 20.61 C ATOM 289 CD2 TRP A 449 15.775 16.540 -1.094 1.00 21.60 C ATOM 290 NE1 TRP A 449 15.122 18.558 -0.371 1.00 20.67 N ATOM 291 CE2 TRP A 449 15.765 17.914 -1.398 1.00 22.04 C ATOM 292 CE3 TRP A 449 16.390 15.652 -1.988 1.00 23.73 C ATOM 293 CZ2 TRP A 449 16.339 18.418 -2.548 1.00 21.87 C ATOM 294 CZ3 TRP A 449 16.969 16.156 -3.128 1.00 24.90 C ATOM 295 CH2 TRP A 449 16.933 17.524 -3.407 1.00 24.56 C ATOM 296 HE1 TRP A 449 14.975 19.585 -0.300 1.00 0.00 H ATOM 297 H TRP A 449 12.283 14.806 0.504 1.00 0.00 H ATOM 298 N GLU A 450 13.542 12.259 1.843 1.00 18.08 N ATOM 299 CA GLU A 450 13.781 11.244 2.879 1.00 19.24 C ATOM 300 C GLU A 450 13.641 9.831 2.343 1.00 24.30 C ATOM 301 O GLU A 450 12.729 9.516 1.587 1.00 19.96 O ATOM 302 CB GLU A 450 12.830 11.430 4.056 1.00 23.91 C ATOM 303 CG GLU A 450 13.238 12.575 4.933 1.00 30.94 C ATOM 304 CD GLU A 450 12.490 12.621 6.253 1.00 35.11 C ATOM 305 OE1 GLU A 450 11.324 13.048 6.196 1.00 24.61 O ATOM 306 OE2 GLU A 450 13.079 12.270 7.319 1.00 34.56 O ATOM 307 H GLU A 450 12.579 12.624 1.695 1.00 0.00 H ATOM 308 N ASP A 451 14.576 8.984 2.745 1.00 23.42 N ATOM 309 CA ASP A 451 14.584 7.579 2.348 1.00 22.09 C ATOM 310 C ASP A 451 13.427 6.827 2.992 1.00 23.36 C ATOM 311 O ASP A 451 13.280 6.874 4.234 1.00 23.15 O ATOM 312 CB ASP A 451 15.911 6.976 2.773 1.00 24.47 C ATOM 313 CG ASP A 451 16.165 5.614 2.216 1.00 28.91 C ATOM 314 OD1 ASP A 451 15.211 4.839 1.954 1.00 24.61 O ATOM 315 OD2 ASP A 451 17.379 5.323 2.099 1.00 31.79 O ATOM 316 H ASP A 451 15.333 9.333 3.367 1.00 0.00 H ATOM 317 N PRO A 452 12.597 6.139 2.184 1.00 21.12 N ATOM 318 CA PRO A 452 11.394 5.442 2.670 1.00 21.02 C ATOM 319 C PRO A 452 11.651 4.060 3.226 1.00 28.76 C ATOM 320 O PRO A 452 10.727 3.422 3.715 1.00 29.31 O ATOM 321 CB PRO A 452 10.537 5.344 1.417 1.00 25.82 C ATOM 322 CG PRO A 452 11.561 5.192 0.321 1.00 25.10 C ATOM 323 CD PRO A 452 12.677 6.101 0.705 1.00 24.20 C ATOM 324 N ARG A 453 12.893 3.601 3.161 1.00 26.27 N ATOM 325 CA ARG A 453 13.211 2.236 3.564 1.00 26.50 C ATOM 326 C ARG A 453 13.220 2.073 5.089 1.00 34.58 C ATOM 327 O ARG A 453 13.178 0.945 5.594 1.00 37.44 O ATOM 328 CB ARG A 453 14.554 1.830 2.943 1.00 26.14 C ATOM 329 CG ARG A 453 14.387 1.572 1.448 1.00 26.23 C ATOM 330 CD ARG A 453 15.692 1.311 0.742 1.00 23.81 C ATOM 331 NE ARG A 453 16.507 2.503 0.701 1.00 24.46 N ATOM 332 CZ ARG A 453 17.693 2.564 0.116 1.00 25.55 C ATOM 333 NH1 ARG A 453 18.202 1.479 -0.442 1.00 28.78 N ATOM 334 NH2 ARG A 453 18.377 3.695 0.103 1.00 27.43 N ATOM 335 OXT ARG A 453 13.235 3.044 5.851 1.00 34.06 O ATOM 336 HE ARG A 453 16.141 3.363 1.157 1.00 0.00 H ATOM 337 HH12 ARG A 453 19.133 1.520 -0.903 1.00 0.00 H ATOM 338 HH11 ARG A 453 17.671 0.585 -0.420 1.00 0.00 H ATOM 339 HH22 ARG A 453 19.308 3.734 -0.359 1.00 0.00 H ATOM 340 HH21 ARG A 453 17.984 4.546 0.555 1.00 0.00 H ATOM 341 H ARG A 453 13.652 4.224 2.817 1.00 0.00 H TER 342 ARG A 453 HETATM 343 O HOH 1 15.445 12.051 -13.748 1.00 38.16 O HETATM 344 O HOH 2 17.924 12.509 -12.105 1.00 36.32 O HETATM 345 O HOH 3 10.431 14.124 4.023 1.00 21.63 O HETATM 346 O HOH 4 18.232 12.779 0.331 1.00 29.51 O HETATM 347 O HOH 5 4.510 3.716 -0.491 1.00 32.67 O HETATM 348 O HOH 6 11.658 5.667 6.443 1.00 37.17 O HETATM 349 O HOH 7 22.979 15.758 -10.437 1.00 41.77 O HETATM 350 O HOH 8 18.535 20.504 -6.962 1.00 39.15 O HETATM 351 O HOH 9 14.516 8.320 6.258 1.00 33.56 O HETATM 352 O HOH 10 4.784 0.261 -1.579 1.00 37.20 O HETATM 353 O HOH 11 19.462 7.008 1.845 1.00 43.00 O HETATM 354 O HOH 12 8.047 17.664 -1.742 1.00 31.93 O HETATM 355 O HOH 13 18.502 6.247 -10.532 1.00 37.18 O HETATM 356 O HOH 14 14.423 5.022 -12.952 1.00 36.78 O HETATM 357 O HOH 15 9.451 16.370 0.000 1.00 35.02 O HETATM 358 O HOH 16 -1.864 7.869 -14.452 1.00 45.09 O HETATM 359 O HOH 17 9.092 1.024 3.798 1.00 42.12 O HETATM 360 O HOH 18 1.788 15.140 -8.710 1.00 42.61 O HETATM 361 O HOH 19 25.184 7.715 -6.118 1.00 54.54 O HETATM 362 O HOH 20 -0.847 7.329 -17.099 1.00 40.33 O HETATM 363 O HOH 21 20.339 23.431 -1.161 1.00 41.82 O HETATM 364 O HOH 22 9.230 19.706 -3.657 1.00 25.44 O HETATM 365 O HOH 23 8.696 21.856 -8.634 1.00 33.23 O HETATM 366 O HOH 24 15.661 20.101 -5.933 1.00 33.48 O HETATM 367 O HOH 25 14.564 21.078 -10.459 1.00 38.85 O HETATM 368 O HOH 26 7.263 21.254 -4.730 1.00 36.99 O HETATM 369 O HOH 27 13.713 13.964 -14.831 1.00 37.48 O HETATM 370 O HOH 28 6.602 12.589 -14.346 1.00 45.97 O HETATM 371 O HOH 29 12.766 21.901 -8.279 1.00 43.18 O HETATM 372 O HOH 30 13.417 23.259 -5.275 1.00 39.51 O HETATM 373 O HOH 31 11.962 12.641 -17.228 1.00 45.97 O HETATM 374 N GLU A 32 15.435 24.725 -1.661 1.00 0.24 N HETATM 375 CA GLU A 32 16.053 23.427 -1.431 1.00 0.07 C HETATM 376 C GLU A 32 15.049 22.268 -1.312 1.00 0.23 C HETATM 377 O GLU A 32 15.429 21.194 -0.865 1.00 -0.39 O HETATM 378 N GLU A 32 13.796 22.478 -1.718 1.00 -0.26 N HETATM 379 CA GLU A 32 12.841 21.382 -1.826 1.00 0.13 C HETATM 380 C GLU A 32 13.261 20.440 -2.950 1.00 0.21 C HETATM 381 O GLU A 32 13.952 20.862 -3.888 1.00 -0.39 O HETATM 382 N GLU A 32 12.797 19.189 -2.893 1.00 -0.25 N HETATM 383 CA GLU A 32 13.118 18.247 -3.964 1.00 0.13 C HETATM 384 C GLU A 32 12.376 18.559 -5.242 1.00 0.21 C HETATM 385 O GLU A 32 11.344 19.242 -5.225 1.00 -0.39 O HETATM 386 N GLU A 32 12.877 18.024 -6.352 1.00 -0.25 N HETATM 387 CA GLU A 32 12.127 18.140 -7.595 1.00 0.13 C HETATM 388 C GLU A 32 10.754 17.526 -7.396 1.00 0.20 C HETATM 389 O GLU A 32 10.613 16.542 -6.682 1.00 -0.39 O HETATM 390 N GLU A 32 9.734 18.122 -7.998 1.00 -0.26 N HETATM 391 CA GLU A 32 8.404 17.597 -7.846 1.00 0.15 C HETATM 392 C GLU A 32 8.187 16.466 -8.802 1.00 0.21 C HETATM 393 O GLU A 32 8.985 16.235 -9.721 1.00 -0.39 O HETATM 394 N GLU A 32 7.099 15.747 -8.593 1.00 -0.26 N HETATM 395 CA GLU A 32 6.851 14.548 -9.381 1.00 0.14 C HETATM 396 C GLU A 32 6.745 14.881 -10.860 1.00 0.21 C HETATM 397 O GLU A 32 7.131 14.086 -11.706 1.00 -0.39 O HETATM 398 N GLU A 32 6.239 16.063 -11.177 1.00 -0.26 N HETATM 399 CA GLU A 32 6.136 16.476 -12.590 1.00 0.13 C HETATM 400 C GLU A 32 7.492 16.588 -13.300 1.00 0.20 C HETATM 401 O GLU A 32 7.551 16.650 -14.548 1.00 -0.39 O HETATM 402 N GLU A 32 8.578 16.614 -12.534 1.00 -0.26 N HETATM 403 CA GLU A 32 9.920 16.766 -13.099 1.00 0.13 C HETATM 404 C GLU A 32 10.585 15.425 -13.339 1.00 0.20 C HETATM 405 O GLU A 32 11.730 15.369 -13.805 1.00 -0.39 O HETATM 406 N GLU A 32 9.852 14.359 -13.042 1.00 -0.27 N HETATM 407 CA GLU A 32 10.322 12.995 -13.228 1.00 0.12 C HETATM 408 C GLU A 32 9.807 12.466 -14.555 1.00 0.22 C HETATM 409 O GLU A 32 10.603 12.208 -15.445 1.00 -0.41 O HETATM 410 O1 GLU A 32 8.572 12.295 -14.736 1.00 -0.41 O HETATM 411 CB GLU A 32 9.850 12.071 -12.077 1.00 -0.01 C HETATM 412 CG1 GLU A 32 10.380 10.673 -12.252 1.00 -0.06 C HETATM 413 H GLU A 32 10.030 10.041 -11.422 1.00 0.02 H HETATM 414 H GLU A 32 11.480 10.696 -12.256 1.00 0.02 H HETATM 415 H GLU A 32 10.018 10.260 -13.205 1.00 0.02 H HETATM 416 CG2 GLU A 32 10.283 12.628 -10.720 1.00 -0.06 C HETATM 417 H GLU A 32 9.892 13.649 -10.601 1.00 0.02 H HETATM 418 H GLU A 32 11.382 12.648 -10.665 1.00 0.02 H HETATM 419 H GLU A 32 9.887 11.988 -9.918 1.00 0.02 H HETATM 420 H GLU A 32 8.751 12.029 -12.100 1.00 0.03 H HETATM 421 H GLU A 32 11.422 13.000 -13.246 1.00 0.08 H HETATM 422 H GLU A 32 8.933 14.500 -12.673 1.00 0.19 H HETATM 423 CB GLU A 32 10.806 17.614 -12.184 1.00 -0.00 C HETATM 424 CG GLU A 32 10.344 19.049 -12.018 1.00 0.00 C HETATM 425 CD GLU A 32 11.292 19.875 -11.155 1.00 0.04 C HETATM 426 OE1 GLU A 32 12.383 20.253 -11.644 1.00 -0.57 O HETATM 427 OE2 GLU A 32 10.949 20.150 -9.973 1.00 -0.57 O HETATM 428 H GLU A 32 9.350 19.047 -11.546 1.00 0.04 H HETATM 429 H GLU A 32 10.277 19.515 -13.012 1.00 0.04 H HETATM 430 H GLU A 32 11.822 17.626 -12.604 1.00 0.03 H HETATM 431 H GLU A 32 10.826 17.142 -11.191 1.00 0.03 H HETATM 432 H GLU A 32 9.824 17.282 -14.066 1.00 0.08 H HETATM 433 H GLU A 32 8.475 16.527 -11.543 1.00 0.19 H HETATM 434 CB GLU A 32 5.416 17.787 -12.691 1.00 -0.02 C HETATM 435 H GLU A 32 5.345 18.086 -13.747 1.00 0.03 H HETATM 436 H GLU A 32 5.970 18.554 -12.130 1.00 0.03 H HETATM 437 H GLU A 32 4.405 17.683 -12.270 1.00 0.03 H HETATM 438 H GLU A 32 5.544 15.713 -13.117 1.00 0.08 H HETATM 439 H GLU A 32 5.925 16.679 -10.455 1.00 0.19 H HETATM 440 CB GLU A 32 5.592 13.871 -8.919 1.00 0.02 C HETATM 441 CG GLU A 32 5.388 12.533 -9.564 1.00 -0.05 C HETATM 442 CD1 GLU A 32 6.060 11.417 -9.085 1.00 -0.07 C HETATM 443 CE1 GLU A 32 5.883 10.207 -9.647 1.00 -0.04 C HETATM 444 CZ GLU A 32 5.053 10.089 -10.717 1.00 0.08 C HETATM 445 CE2 GLU A 32 4.366 11.177 -11.218 1.00 -0.04 C HETATM 446 CD2 GLU A 32 4.552 12.389 -10.649 1.00 -0.07 C HETATM 447 H GLU A 32 4.039 13.255 -11.050 1.00 0.05 H HETATM 448 H GLU A 32 3.687 11.061 -12.055 1.00 0.05 H HETATM 449 OH GLU A 32 4.899 8.848 -11.273 1.00 -0.34 O HETATM 450 H GLU A 32 5.442 8.224 -10.806 1.00 0.25 H HETATM 451 H GLU A 32 6.396 9.338 -9.252 1.00 0.05 H HETATM 452 H GLU A 32 6.738 11.522 -8.245 1.00 0.05 H HETATM 453 H GLU A 32 4.735 14.515 -9.165 1.00 0.05 H HETATM 454 H GLU A 32 5.646 13.732 -7.829 1.00 0.05 H HETATM 455 H GLU A 32 7.695 13.857 -9.238 1.00 0.08 H HETATM 456 H GLU A 32 6.444 16.027 -7.891 1.00 0.19 H HETATM 457 CB GLU A 32 7.377 18.680 -8.063 1.00 0.08 C HETATM 458 OG GLU A 32 7.436 19.108 -9.386 1.00 -0.39 O HETATM 459 H GLU A 32 6.790 19.790 -9.526 1.00 0.21 H HETATM 460 H GLU A 32 7.588 19.526 -7.393 1.00 0.06 H HETATM 461 H GLU A 32 6.373 18.284 -7.849 1.00 0.06 H HETATM 462 H GLU A 32 8.294 17.214 -6.821 1.00 0.08 H HETATM 463 H GLU A 32 9.890 18.936 -8.557 1.00 0.19 H HETATM 464 CB GLU A 32 12.970 17.343 -8.593 1.00 -0.01 C HETATM 465 CG GLU A 32 14.317 17.301 -8.014 1.00 -0.03 C HETATM 466 CD GLU A 32 14.130 17.275 -6.525 1.00 0.04 C HETATM 467 H GLU A 32 14.032 16.244 -6.154 1.00 0.05 H HETATM 468 H GLU A 32 14.965 17.772 -6.010 1.00 0.05 H HETATM 469 H GLU A 32 14.888 18.193 -8.311 1.00 0.03 H HETATM 470 H GLU A 32 14.848 16.397 -8.348 1.00 0.03 H HETATM 471 H GLU A 32 12.987 17.846 -9.571 1.00 0.03 H HETATM 472 H GLU A 32 12.569 16.325 -8.710 1.00 0.03 H HETATM 473 H GLU A 32 12.027 19.188 -7.912 1.00 0.08 H HETATM 474 CB GLU A 32 12.643 16.908 -3.413 1.00 -0.01 C HETATM 475 CG GLU A 32 11.579 17.243 -2.504 1.00 -0.03 C HETATM 476 CD GLU A 32 11.928 18.572 -1.880 1.00 0.04 C HETATM 477 H GLU A 32 11.026 19.178 -1.709 1.00 0.05 H HETATM 478 H GLU A 32 12.463 18.435 -0.929 1.00 0.05 H HETATM 479 H GLU A 32 11.492 16.472 -1.724 1.00 0.03 H HETATM 480 H GLU A 32 10.627 17.321 -3.050 1.00 0.03 H HETATM 481 H GLU A 32 13.459 16.395 -2.883 1.00 0.03 H HETATM 482 H GLU A 32 12.272 16.265 -4.224 1.00 0.03 H HETATM 483 H GLU A 32 14.200 18.236 -4.161 1.00 0.08 H HETATM 484 CB GLU A 32 11.452 21.905 -2.099 1.00 -0.02 C HETATM 485 H GLU A 32 10.751 21.061 -2.176 1.00 0.03 H HETATM 486 H GLU A 32 11.452 22.469 -3.043 1.00 0.03 H HETATM 487 H GLU A 32 11.141 22.566 -1.277 1.00 0.03 H HETATM 488 H GLU A 32 12.831 20.826 -0.877 1.00 0.08 H HETATM 489 H GLU A 32 13.506 23.406 -1.953 1.00 0.19 H HETATM 490 CB GLU A 32 16.932 23.457 -0.170 1.00 0.02 C HETATM 491 CG GLU A 32 16.194 23.541 1.171 1.00 0.01 C HETATM 492 CD GLU A 32 17.160 23.467 2.378 1.00 0.04 C HETATM 493 OE1 GLU A 32 17.445 22.343 2.877 1.00 -0.57 O HETATM 494 OE2 GLU A 32 17.631 24.536 2.842 1.00 -0.57 O HETATM 495 H GLU A 32 15.482 22.705 1.236 1.00 0.04 H HETATM 496 H GLU A 32 15.646 24.494 1.214 1.00 0.04 H HETATM 497 H GLU A 32 17.594 24.333 -0.244 1.00 0.04 H HETATM 498 H GLU A 32 17.538 22.539 -0.162 1.00 0.04 H HETATM 499 H GLU A 32 16.700 23.218 -2.296 1.00 0.11 H HETATM 500 H GLU A 32 16.151 25.431 -1.728 1.00 0.20 H HETATM 501 H GLU A 32 14.818 24.944 -0.895 1.00 0.20 H HETATM 502 H GLU A 32 14.908 24.699 -2.520 1.00 0.20 H CONECT 1 2 5 6 7 CONECT 5 1 CONECT 6 1 CONECT 7 1 CONECT 374 375 500 501 502 CONECT 375 374 376 490 499 CONECT 376 375 377 378 CONECT 377 376 CONECT 378 376 379 489 CONECT 379 378 380 484 488 CONECT 380 379 381 382 CONECT 381 380 CONECT 382 380 383 476 CONECT 383 382 384 474 483 CONECT 384 383 385 386 CONECT 385 384 CONECT 386 384 387 466 CONECT 387 386 388 464 473 CONECT 388 387 389 390 CONECT 389 388 CONECT 390 388 391 463 CONECT 391 390 392 457 462 CONECT 392 391 393 394 CONECT 393 392 CONECT 394 392 395 456 CONECT 395 394 396 440 455 CONECT 396 395 397 398 CONECT 397 396 CONECT 398 396 399 439 CONECT 399 398 400 434 438 CONECT 400 399 401 402 CONECT 401 400 CONECT 402 400 403 433 CONECT 403 402 404 423 432 CONECT 404 403 405 406 CONECT 405 404 CONECT 406 404 407 422 CONECT 407 406 408 411 421 CONECT 408 407 409 410 CONECT 409 408 CONECT 410 408 CONECT 411 407 412 416 420 CONECT 412 411 413 414 415 CONECT 413 412 CONECT 414 412 CONECT 415 412 CONECT 416 411 417 418 419 CONECT 417 416 CONECT 418 416 CONECT 419 416 CONECT 420 411 CONECT 421 407 CONECT 422 406 CONECT 423 403 424 430 431 CONECT 424 423 425 428 429 CONECT 425 424 426 427 CONECT 426 425 CONECT 427 425 CONECT 428 424 CONECT 429 424 CONECT 430 423 CONECT 431 423 CONECT 432 403 CONECT 433 402 CONECT 434 399 435 436 437 CONECT 435 434 CONECT 436 434 CONECT 437 434 CONECT 438 399 CONECT 439 398 CONECT 440 395 441 453 454 CONECT 441 440 442 446 CONECT 442 441 443 452 CONECT 443 442 444 451 CONECT 444 443 445 449 CONECT 445 444 446 448 CONECT 446 441 445 447 CONECT 447 446 CONECT 448 445 CONECT 449 444 450 CONECT 450 449 CONECT 451 443 CONECT 452 442 CONECT 453 440 CONECT 454 440 CONECT 455 395 CONECT 456 394 CONECT 457 391 458 460 461 CONECT 458 457 459 CONECT 459 458 CONECT 460 457 CONECT 461 457 CONECT 462 391 CONECT 463 390 CONECT 464 387 465 471 472 CONECT 465 464 466 469 470 CONECT 466 386 465 467 468 CONECT 467 466 CONECT 468 466 CONECT 469 465 CONECT 470 465 CONECT 471 464 CONECT 472 464 CONECT 473 387 CONECT 474 383 475 481 482 CONECT 475 474 476 479 480 CONECT 476 382 475 477 478 CONECT 477 476 CONECT 478 476 CONECT 479 475 CONECT 480 475 CONECT 481 474 CONECT 482 474 CONECT 483 383 CONECT 484 379 485 486 487 CONECT 485 484 CONECT 486 484 CONECT 487 484 CONECT 488 379 CONECT 489 378 CONECT 490 375 491 497 498 CONECT 491 490 492 495 496 CONECT 492 491 493 494 CONECT 493 492 CONECT 494 492 CONECT 495 491 CONECT 496 491 CONECT 497 490 CONECT 498 490 CONECT 499 375 CONECT 500 374 CONECT 501 374 CONECT 502 374 MASTER 0 0 0 0 0 0 0 0 501 1 133 3 END
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RCSB PDB
PDBbind
13-mer
3bum
RCSB PDB
PDBbind
13-mer
3bun
RCSB PDB
PDBbind
13-mer
3buo
RCSB PDB
PDBbind
13-mer
3buw
RCSB PDB
PDBbind
13-mer
3bux
RCSB PDB
PDBbind
13-mer
3c3o
RCSB PDB
PDBbind
13-mer
3c3r
RCSB PDB
PDBbind
13-mer
3coj
RCSB PDB
PDBbind
13-mer
3e1r
RCSB PDB
PDBbind
13-mer
3eg6
RCSB PDB
PDBbind
13-mer
3emh
RCSB PDB
PDBbind
13-mer
3g2s
RCSB PDB
PDBbind
13-mer
3g2t
RCSB PDB
PDBbind
13-mer
3g2u
RCSB PDB
PDBbind
13-mer
3g2v
RCSB PDB
PDBbind
13-mer
3ml4
RCSB PDB
PDBbind
13-mer
3n5u
RCSB PDB
PDBbind
13-mer
3nfk
RCSB PDB
PDBbind
13-mer
3nti
RCSB PDB
PDBbind
13-mer
3o1d
RCSB PDB
PDBbind
13-mer
3o1e
RCSB PDB
PDBbind
13-mer
3q5u
RCSB PDB
PDBbind
13-mer
3rqf
RCSB PDB
PDBbind
13-mer
3rqg
RCSB PDB
PDBbind
13-mer
3rz9
RCSB PDB
PDBbind
13-mer
3s7f
RCSB PDB
PDBbind
13-mer
3tdz
RCSB PDB
PDBbind
13-mer
3ui2
RCSB PDB
PDBbind
13-mer
4abi
RCSB PDB
PDBbind
13-mer
4abj
RCSB PDB
PDBbind
13-mer
4b9w
RCSB PDB
PDBbind
13-mer
4bea
RCSB PDB
PDBbind
13-mer
4bv2
RCSB PDB
PDBbind
13-mer
4f14
RCSB PDB
PDBbind
13-mer
4f20
RCSB PDB
PDBbind
13-mer
4h3q
RCSB PDB
PDBbind
13-mer
4ib5
RCSB PDB
PDBbind
13-mer
4jmg
RCSB PDB
PDBbind
13-mer
4jmh
RCSB PDB
PDBbind
13-mer
4l1u
RCSB PDB
PDBbind
13-mer
4m7c
RCSB PDB
PDBbind
13-mer
4mz5
RCSB PDB
PDBbind
13-mer
4mz6
RCSB PDB
PDBbind
13-mer
4po7
RCSB PDB
PDBbind
13-mer
4qh8
RCSB PDB
PDBbind
13-mer
4rme
RCSB PDB
PDBbind
13-mer
4um9
RCSB PDB
PDBbind
13-mer
4umn
RCSB PDB
PDBbind
13-mer
4w4z
RCSB PDB
PDBbind
13-mer
4wj7
RCSB PDB
PDBbind
13-mer
4x3e
RCSB PDB
PDBbind
13-mer
4yjl
RCSB PDB
PDBbind
13-mer
4z0d
RCSB PDB
PDBbind
13-mer
4z0e
RCSB PDB
PDBbind
13-mer
4z0f
RCSB PDB
PDBbind
13-mer
5cil
RCSB PDB
PDBbind
13-mer
5dd0
RCSB PDB
PDBbind
13-mer
5dhf
RCSB PDB
PDBbind
13-mer
5dx3
RCSB PDB
PDBbind
13-mer
5dxb
RCSB PDB
PDBbind
13-mer
5dxe
RCSB PDB
PDBbind
13-mer
5dxg
RCSB PDB
PDBbind
13-mer
5e0m
RCSB PDB
PDBbind
13-mer
5eay
RCSB PDB
PDBbind
13-mer
5eyz
RCSB PDB
PDBbind
13-mer
5fyq
RCSB PDB
PDBbind
13-mer
5gg4
RCSB PDB
PDBbind
13-mer
5h1e
RCSB PDB
PDBbind
13-mer
5h7g
RCSB PDB
PDBbind
13-mer
5hyr
RCSB PDB
PDBbind
13-mer
5hyx
RCSB PDB
PDBbind
13-mer
5jr2
RCSB PDB
PDBbind
13-mer
5kgn
RCSB PDB
PDBbind
13-mer
5lgp
RCSB PDB
PDBbind
13-mer
5lu2
RCSB PDB
PDBbind
13-mer
5n8b
RCSB PDB
PDBbind
13-mer
5n8e
RCSB PDB
PDBbind
13-mer
5n8t
RCSB PDB
PDBbind
13-mer
5t6j
RCSB PDB
PDBbind
13-mer
5u6k
RCSB PDB
PDBbind
13-mer
5umz
RCSB PDB
PDBbind
13-mer
5vqi
RCSB PDB
PDBbind
13-mer
5wgd
RCSB PDB
PDBbind
13-mer
5wgq
RCSB PDB
PDBbind
13-mer
5yyz
RCSB PDB
PDBbind
13-mer
6bij
RCSB PDB
PDBbind
13-mer
6bil
RCSB PDB
PDBbind
13-mer
6bin
RCSB PDB
PDBbind
13-mer
6bir
RCSB PDB
PDBbind
13-mer
6biv
RCSB PDB
PDBbind
13-mer
6bix
RCSB PDB
PDBbind
13-mer
6biy
RCSB PDB
PDBbind
13-mer
6bnh
RCSB PDB
PDBbind
13-mer
6cf6
RCSB PDB
PDBbind
13-mer
6drt
RCSB PDB
PDBbind
13-mer
6e8k
RCSB PDB
PDBbind
13-mer
6e8m
RCSB PDB
PDBbind
13-mer
6o7g
RCSB PDB
PDBbind
13-mer
6o3y
RCSB PDB
PDBbind
13-mer
6nkp
RCSB PDB
PDBbind
13-mer
6n9t
RCSB PDB
PDBbind
13-mer
6n87
RCSB PDB
PDBbind
13-mer
6n7q
RCSB PDB
PDBbind
13-mer
6hy7
RCSB PDB
PDBbind
13-mer
6bcy
RCSB PDB
PDBbind
13-mer
5yy9
RCSB PDB
PDBbind
13-mer
5mtw
RCSB PDB
PDBbind
13-mer
Entry Information
PDB ID
4n7h
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
3rd WW domain of Human Nedd4
Ligand Name
13-mer
EC.Number
E.C.6.3.2
Resolution
1.7(Å)
Affinity (Kd/Ki/IC50)
Kd=3.3uM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) J.Biol.Chem. Vol. 289: pp. 4743-4752
Ligand Properties
Formula
C
4
3
H
6
4
N
9
O
1
6
Molecular Weight
963.019
Exact Mass
962.447
No. of atoms
132
No. of bonds
134
Polar Surface Area
395.22
LOGP Value
-0.52 (
Computed with XLOGP3
)
-1.84 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 9
No. of Hydrogen Bond Acceptors: 16
No. of Rotatable Bonds: 32
No. of Nitrogen and Oxygen Atoms: 25
No. of Rings: 3
Canonical SMILES
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)O)C)Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])C
InChI String
InChI=1S/C43H63N9O16/c1-21(2)34(43(67)68)50-37(61)27(14-16-33(57)58)47-35(59)22(3)45-38(62)28(19-24-9-11-25(54)12-10-24)48-39(63)29(20-53)49-40(64)30-7-5-17-51(30)42(66)31-8-6-18-52(31)41(65)23(4)46-36(60)26(44)13-15-32(55)56/h9-12,21-23,26-31,34,53-54H,5-8,13-20,44H2,1-4H3,(H,45,62)(H,46,60)(H,47,59)(H,48,63)(H,49,64)(H,50,61)(H,55,56)(H,57,58)(H,67,68)/p+1/t22-,23-,26-,27-,28-,29-,30-,31-,34-/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):
Q96B67
P46934
Entrez Gene ID
NCBI Entrez Gene ID:
57561
4734
ASD
Information of known allosteric effects of PDB entries
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