Browse entries in the PDBbind-CN Database
HEADER 2N06_COMPLEX COMPND 2N06_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 89 GLN ILE ASN GLN VAL ARG PRO LYS LEU PRO LEU LEU LYS SEQRES 2 A 89 ILE LEU HIS ALA ALA GLY ALA GLN GLY GLU MET PHE THR SEQRES 3 A 89 VAL LYS GLU VAL MET HIS TYR LEU GLY GLN TYR ILE MET SEQRES 4 A 89 VAL LYS GLN LEU TYR ASP GLN GLN GLU GLN HIS MET VAL SEQRES 5 A 89 TYR CYS GLY GLY ASP LEU LEU GLY GLU LEU LEU GLY ARG SEQRES 6 A 89 GLN SER PHE SER VAL LYS ASP PRO SER PRO LEU TYR ASP SEQRES 7 A 89 MET LEU ARG LYS ASN LEU VAL THR LEU ALA THR HET UNN A 90 74 ATOM 1 N GLN A 23 6.023 10.642 8.694 1.00 0.00 N ATOM 2 CA GLN A 23 5.990 9.961 9.993 1.00 0.00 C ATOM 3 C GLN A 23 5.579 8.473 9.892 1.00 0.00 C ATOM 4 O GLN A 23 5.111 7.866 10.859 1.00 0.00 O ATOM 5 CB GLN A 23 5.115 10.753 10.986 1.00 0.00 C ATOM 6 CG GLN A 23 5.639 12.178 11.250 1.00 0.00 C ATOM 7 CD GLN A 23 4.820 12.954 12.287 1.00 0.00 C ATOM 8 OE1 GLN A 23 3.817 12.502 12.831 1.00 0.00 O ATOM 9 NE2 GLN A 23 5.216 14.169 12.609 1.00 0.00 N ATOM 10 HE22 GLN A 23 6.063 14.575 12.163 1.00 0.00 H ATOM 11 HE21 GLN A 23 4.682 14.721 13.310 1.00 0.00 H ATOM 12 HN3 GLN A 23 5.078 10.606 8.261 1.00 0.00 H ATOM 13 HN2 GLN A 23 6.709 10.168 8.073 1.00 0.00 H ATOM 14 HN1 GLN A 23 6.305 11.634 8.831 1.00 0.00 H ATOM 15 N ILE A 24 5.767 7.876 8.711 1.00 0.00 N ATOM 16 CA ILE A 24 5.392 6.497 8.345 1.00 0.00 C ATOM 17 C ILE A 24 6.603 5.532 8.428 1.00 0.00 C ATOM 18 O ILE A 24 6.713 4.573 7.662 1.00 0.00 O ATOM 19 CB ILE A 24 4.636 6.450 6.983 1.00 0.00 C ATOM 20 CG1 ILE A 24 3.742 7.683 6.688 1.00 0.00 C ATOM 21 CG2 ILE A 24 3.718 5.212 6.945 1.00 0.00 C ATOM 22 CD1 ILE A 24 4.458 8.809 5.930 1.00 0.00 C ATOM 23 H ILE A 24 6.227 8.444 7.971 1.00 0.00 H ATOM 24 N ASN A 25 7.549 5.809 9.338 1.00 0.00 N ATOM 25 CA ASN A 25 8.823 5.088 9.512 1.00 0.00 C ATOM 26 C ASN A 25 9.617 4.916 8.190 1.00 0.00 C ATOM 27 O ASN A 25 10.190 3.859 7.906 1.00 0.00 O ATOM 28 CB ASN A 25 8.566 3.783 10.296 1.00 0.00 C ATOM 29 CG ASN A 25 9.830 3.139 10.854 1.00 0.00 C ATOM 30 OD1 ASN A 25 10.880 3.753 11.003 1.00 0.00 O ATOM 31 ND2 ASN A 25 9.762 1.878 11.223 1.00 0.00 N ATOM 32 HD22 ASN A 25 8.876 1.348 11.101 1.00 0.00 H ATOM 33 HD21 ASN A 25 10.594 1.412 11.637 1.00 0.00 H ATOM 34 H ASN A 25 7.367 6.606 9.980 1.00 0.00 H ATOM 35 N GLN A 26 9.595 5.956 7.350 1.00 0.00 N ATOM 36 CA GLN A 26 10.155 5.984 6.001 1.00 0.00 C ATOM 37 C GLN A 26 11.661 6.327 5.977 1.00 0.00 C ATOM 38 O GLN A 26 12.249 6.730 6.982 1.00 0.00 O ATOM 39 CB GLN A 26 9.264 6.846 5.080 1.00 0.00 C ATOM 40 CG GLN A 26 9.360 8.374 5.225 1.00 0.00 C ATOM 41 CD GLN A 26 8.539 8.995 6.362 1.00 0.00 C ATOM 42 OE1 GLN A 26 8.437 8.484 7.467 1.00 0.00 O ATOM 43 NE2 GLN A 26 7.919 10.129 6.149 1.00 0.00 N ATOM 44 HE22 GLN A 26 7.985 10.591 5.220 1.00 0.00 H ATOM 45 HE21 GLN A 26 7.361 10.567 6.909 1.00 0.00 H ATOM 46 H GLN A 26 9.137 6.826 7.688 1.00 0.00 H ATOM 47 N VAL A 27 12.284 6.139 4.811 1.00 0.00 N ATOM 48 CA VAL A 27 13.748 6.188 4.582 1.00 0.00 C ATOM 49 C VAL A 27 14.186 7.414 3.763 1.00 0.00 C ATOM 50 O VAL A 27 13.347 8.165 3.264 1.00 0.00 O ATOM 51 CB VAL A 27 14.240 4.862 3.956 1.00 0.00 C ATOM 52 CG1 VAL A 27 14.058 3.695 4.934 1.00 0.00 C ATOM 53 CG2 VAL A 27 13.529 4.514 2.643 1.00 0.00 C ATOM 54 H VAL A 27 11.685 5.939 3.985 1.00 0.00 H ATOM 55 N ARG A 28 15.500 7.651 3.631 1.00 0.00 N ATOM 56 CA ARG A 28 16.059 8.800 2.884 1.00 0.00 C ATOM 57 C ARG A 28 16.225 8.483 1.380 1.00 0.00 C ATOM 58 O ARG A 28 16.602 7.358 1.040 1.00 0.00 O ATOM 59 CB ARG A 28 17.411 9.243 3.476 1.00 0.00 C ATOM 60 CG ARG A 28 17.319 9.632 4.961 1.00 0.00 C ATOM 61 CD ARG A 28 18.440 10.588 5.385 1.00 0.00 C ATOM 62 NE ARG A 28 19.774 9.963 5.296 1.00 0.00 N ATOM 63 CZ ARG A 28 20.938 10.591 5.281 1.00 0.00 C ATOM 64 NH1 ARG A 28 21.039 11.887 5.351 1.00 0.00 N ATOM 65 NH2 ARG A 28 22.047 9.911 5.195 1.00 0.00 N ATOM 66 HE ARG A 28 19.802 8.925 5.239 1.00 0.00 H ATOM 67 HH12 ARG A 28 21.976 12.337 5.336 1.00 0.00 H ATOM 68 HH11 ARG A 28 20.182 12.472 5.422 1.00 0.00 H ATOM 69 HH22 ARG A 28 22.961 10.407 5.183 1.00 0.00 H ATOM 70 HH21 ARG A 28 22.017 8.873 5.138 1.00 0.00 H ATOM 71 H ARG A 28 16.165 6.989 4.080 1.00 0.00 H ATOM 72 N PRO A 29 15.986 9.449 0.471 1.00 0.00 N ATOM 73 CA PRO A 29 16.234 9.312 -0.965 1.00 0.00 C ATOM 74 C PRO A 29 17.705 9.551 -1.331 1.00 0.00 C ATOM 75 O PRO A 29 18.543 9.824 -0.468 1.00 0.00 O ATOM 76 CB PRO A 29 15.303 10.349 -1.595 1.00 0.00 C ATOM 77 CG PRO A 29 15.341 11.499 -0.596 1.00 0.00 C ATOM 78 CD PRO A 29 15.438 10.771 0.745 1.00 0.00 C ATOM 79 N LYS A 30 18.025 9.461 -2.631 1.00 0.00 N ATOM 80 CA LYS A 30 19.361 9.765 -3.147 1.00 0.00 C ATOM 81 C LYS A 30 19.624 11.277 -3.062 1.00 0.00 C ATOM 82 O LYS A 30 18.698 12.079 -3.173 1.00 0.00 O ATOM 83 CB LYS A 30 19.461 9.142 -4.549 1.00 0.00 C ATOM 84 CG LYS A 30 20.863 9.148 -5.162 1.00 0.00 C ATOM 85 CD LYS A 30 21.206 7.869 -5.938 1.00 0.00 C ATOM 86 CE LYS A 30 21.423 6.668 -5.001 1.00 0.00 C ATOM 87 NZ LYS A 30 21.591 5.406 -5.776 1.00 0.00 N ATOM 88 HZ1 LYS A 30 20.738 5.234 -6.346 1.00 0.00 H ATOM 89 HZ2 LYS A 30 22.416 5.493 -6.403 1.00 0.00 H ATOM 90 HZ3 LYS A 30 21.736 4.613 -5.118 1.00 0.00 H ATOM 91 H LYS A 30 17.290 9.161 -3.303 1.00 0.00 H ATOM 92 N LEU A 31 20.879 11.686 -2.884 1.00 0.00 N ATOM 93 CA LEU A 31 21.221 13.083 -2.545 1.00 0.00 C ATOM 94 C LEU A 31 20.823 14.123 -3.615 1.00 0.00 C ATOM 95 O LEU A 31 20.220 15.131 -3.241 1.00 0.00 O ATOM 96 CB LEU A 31 22.692 13.190 -2.085 1.00 0.00 C ATOM 97 CG LEU A 31 23.055 12.349 -0.842 1.00 0.00 C ATOM 98 CD1 LEU A 31 24.532 12.553 -0.504 1.00 0.00 C ATOM 99 CD2 LEU A 31 22.230 12.720 0.393 1.00 0.00 C ATOM 100 H LEU A 31 21.649 10.995 -2.988 1.00 0.00 H ATOM 101 N PRO A 32 21.003 13.887 -4.931 1.00 0.00 N ATOM 102 CA PRO A 32 20.457 14.783 -5.955 1.00 0.00 C ATOM 103 C PRO A 32 18.924 14.859 -5.965 1.00 0.00 C ATOM 104 O PRO A 32 18.382 15.926 -6.238 1.00 0.00 O ATOM 105 CB PRO A 32 21.038 14.301 -7.289 1.00 0.00 C ATOM 106 CG PRO A 32 22.365 13.682 -6.851 1.00 0.00 C ATOM 107 CD PRO A 32 21.971 12.991 -5.548 1.00 0.00 C ATOM 108 N LEU A 33 18.205 13.795 -5.574 1.00 0.00 N ATOM 109 CA LEU A 33 16.742 13.851 -5.396 1.00 0.00 C ATOM 110 C LEU A 33 16.374 14.810 -4.253 1.00 0.00 C ATOM 111 O LEU A 33 15.481 15.636 -4.402 1.00 0.00 O ATOM 112 CB LEU A 33 16.171 12.434 -5.151 1.00 0.00 C ATOM 113 CG LEU A 33 14.672 12.301 -5.499 1.00 0.00 C ATOM 114 CD1 LEU A 33 14.489 12.160 -7.006 1.00 0.00 C ATOM 115 CD2 LEU A 33 14.041 11.071 -4.851 1.00 0.00 C ATOM 116 H LEU A 33 18.698 12.898 -5.390 1.00 0.00 H ATOM 117 N LEU A 34 17.118 14.768 -3.143 1.00 0.00 N ATOM 118 CA LEU A 34 16.960 15.694 -2.011 1.00 0.00 C ATOM 119 C LEU A 34 17.289 17.148 -2.410 1.00 0.00 C ATOM 120 O LEU A 34 16.589 18.067 -1.990 1.00 0.00 O ATOM 121 CB LEU A 34 17.768 15.123 -0.826 1.00 0.00 C ATOM 122 CG LEU A 34 17.455 15.716 0.566 1.00 0.00 C ATOM 123 CD1 LEU A 34 17.785 14.681 1.643 1.00 0.00 C ATOM 124 CD2 LEU A 34 18.308 16.948 0.858 1.00 0.00 C ATOM 125 H LEU A 34 17.854 14.036 -3.076 1.00 0.00 H ATOM 126 N LYS A 35 18.265 17.376 -3.302 1.00 0.00 N ATOM 127 CA LYS A 35 18.525 18.702 -3.914 1.00 0.00 C ATOM 128 C LYS A 35 17.386 19.177 -4.829 1.00 0.00 C ATOM 129 O LYS A 35 16.990 20.335 -4.733 1.00 0.00 O ATOM 130 CB LYS A 35 19.877 18.698 -4.657 1.00 0.00 C ATOM 131 CG LYS A 35 21.080 19.224 -3.853 1.00 0.00 C ATOM 132 CD LYS A 35 21.454 18.452 -2.571 1.00 0.00 C ATOM 133 CE LYS A 35 20.589 18.754 -1.334 1.00 0.00 C ATOM 134 NZ LYS A 35 20.763 20.154 -0.841 1.00 0.00 N ATOM 135 HZ1 LYS A 35 21.758 20.308 -0.581 1.00 0.00 H ATOM 136 HZ2 LYS A 35 20.492 20.821 -1.592 1.00 0.00 H ATOM 137 HZ3 LYS A 35 20.159 20.304 -0.008 1.00 0.00 H ATOM 138 H LYS A 35 18.873 16.579 -3.580 1.00 0.00 H ATOM 139 N ILE A 36 16.797 18.305 -5.648 1.00 0.00 N ATOM 140 CA ILE A 36 15.605 18.612 -6.465 1.00 0.00 C ATOM 141 C ILE A 36 14.395 18.959 -5.576 1.00 0.00 C ATOM 142 O ILE A 36 13.669 19.911 -5.857 1.00 0.00 O ATOM 143 CB ILE A 36 15.334 17.430 -7.425 1.00 0.00 C ATOM 144 CG1 ILE A 36 16.487 17.323 -8.451 1.00 0.00 C ATOM 145 CG2 ILE A 36 13.993 17.573 -8.166 1.00 0.00 C ATOM 146 CD1 ILE A 36 16.544 15.968 -9.164 1.00 0.00 C ATOM 147 H ILE A 36 17.202 17.349 -5.716 1.00 0.00 H ATOM 148 N LEU A 37 14.219 18.261 -4.449 1.00 0.00 N ATOM 149 CA LEU A 37 13.195 18.569 -3.441 1.00 0.00 C ATOM 150 C LEU A 37 13.446 19.931 -2.763 1.00 0.00 C ATOM 151 O LEU A 37 12.518 20.730 -2.635 1.00 0.00 O ATOM 152 CB LEU A 37 13.127 17.400 -2.435 1.00 0.00 C ATOM 153 CG LEU A 37 12.595 16.094 -3.062 1.00 0.00 C ATOM 154 CD1 LEU A 37 12.910 14.871 -2.205 1.00 0.00 C ATOM 155 CD2 LEU A 37 11.086 16.155 -3.239 1.00 0.00 C ATOM 156 H LEU A 37 14.846 17.450 -4.275 1.00 0.00 H ATOM 157 N HIS A 38 14.697 20.261 -2.417 1.00 0.00 N ATOM 158 CA HIS A 38 15.068 21.603 -1.931 1.00 0.00 C ATOM 159 C HIS A 38 14.799 22.696 -2.981 1.00 0.00 C ATOM 160 O HIS A 38 14.248 23.745 -2.644 1.00 0.00 O ATOM 161 CB HIS A 38 16.540 21.631 -1.482 1.00 0.00 C ATOM 162 CG HIS A 38 16.864 20.928 -0.180 1.00 0.00 C ATOM 163 ND1 HIS A 38 18.105 20.997 0.466 1.00 0.00 N ATOM 164 CD2 HIS A 38 16.018 20.171 0.582 1.00 0.00 C ATOM 165 CE1 HIS A 38 17.968 20.303 1.609 1.00 0.00 C ATOM 166 NE2 HIS A 38 16.732 19.785 1.697 1.00 0.00 N ATOM 167 H HIS A 38 15.441 19.538 -2.495 1.00 0.00 H ATOM 168 N ALA A 39 15.097 22.442 -4.261 1.00 0.00 N ATOM 169 CA ALA A 39 14.813 23.365 -5.366 1.00 0.00 C ATOM 170 C ALA A 39 13.305 23.596 -5.584 1.00 0.00 C ATOM 171 O ALA A 39 12.901 24.672 -6.029 1.00 0.00 O ATOM 172 CB ALA A 39 15.453 22.810 -6.640 1.00 0.00 C ATOM 173 H ALA A 39 15.557 21.537 -4.486 1.00 0.00 H ATOM 174 N ALA A 40 12.469 22.616 -5.224 1.00 0.00 N ATOM 175 CA ALA A 40 11.012 22.739 -5.211 1.00 0.00 C ATOM 176 C ALA A 40 10.473 23.582 -4.027 1.00 0.00 C ATOM 177 O ALA A 40 9.264 23.805 -3.929 1.00 0.00 O ATOM 178 CB ALA A 40 10.408 21.330 -5.216 1.00 0.00 C ATOM 179 H ALA A 40 12.882 21.707 -4.934 1.00 0.00 H ATOM 180 N GLY A 41 11.351 24.038 -3.120 1.00 0.00 N ATOM 181 CA GLY A 41 11.014 24.820 -1.924 1.00 0.00 C ATOM 182 C GLY A 41 10.777 23.987 -0.654 1.00 0.00 C ATOM 183 O GLY A 41 10.363 24.546 0.366 1.00 0.00 O ATOM 184 H GLY A 41 12.355 23.819 -3.278 1.00 0.00 H ATOM 185 N ALA A 42 11.025 22.672 -0.691 1.00 0.00 N ATOM 186 CA ALA A 42 10.849 21.772 0.451 1.00 0.00 C ATOM 187 C ALA A 42 12.076 21.723 1.385 1.00 0.00 C ATOM 188 O ALA A 42 13.174 22.170 1.042 1.00 0.00 O ATOM 189 CB ALA A 42 10.512 20.371 -0.077 1.00 0.00 C ATOM 190 H ALA A 42 11.364 22.264 -1.586 1.00 0.00 H ATOM 191 N GLN A 43 11.886 21.116 2.558 1.00 0.00 N ATOM 192 CA GLN A 43 12.939 20.741 3.509 1.00 0.00 C ATOM 193 C GLN A 43 12.653 19.313 4.002 1.00 0.00 C ATOM 194 O GLN A 43 11.494 18.941 4.209 1.00 0.00 O ATOM 195 CB GLN A 43 13.018 21.775 4.650 1.00 0.00 C ATOM 196 CG GLN A 43 14.203 21.579 5.621 1.00 0.00 C ATOM 197 CD GLN A 43 14.024 20.454 6.650 1.00 0.00 C ATOM 198 OE1 GLN A 43 12.936 20.164 7.131 1.00 0.00 O ATOM 199 NE2 GLN A 43 15.084 19.766 7.028 1.00 0.00 N ATOM 200 HE22 GLN A 43 16.019 19.993 6.634 1.00 0.00 H ATOM 201 HE21 GLN A 43 14.985 18.996 7.720 1.00 0.00 H ATOM 202 H GLN A 43 10.906 20.889 2.821 1.00 0.00 H ATOM 203 N GLY A 44 13.700 18.501 4.167 1.00 0.00 N ATOM 204 CA GLY A 44 13.556 17.099 4.561 1.00 0.00 C ATOM 205 C GLY A 44 14.848 16.288 4.588 1.00 0.00 C ATOM 206 O GLY A 44 15.906 16.732 4.141 1.00 0.00 O ATOM 207 H GLY A 44 14.656 18.880 4.009 1.00 0.00 H ATOM 208 N GLU A 45 14.709 15.062 5.091 1.00 0.00 N ATOM 209 CA GLU A 45 15.737 14.013 5.118 1.00 0.00 C ATOM 210 C GLU A 45 15.138 12.682 4.640 1.00 0.00 C ATOM 211 O GLU A 45 15.584 12.123 3.643 1.00 0.00 O ATOM 212 CB GLU A 45 16.314 13.892 6.542 1.00 0.00 C ATOM 213 CG GLU A 45 17.329 14.988 6.905 1.00 0.00 C ATOM 214 CD GLU A 45 18.634 14.927 6.081 1.00 0.00 C ATOM 215 OE1 GLU A 45 19.077 13.815 5.700 1.00 0.00 O ATOM 216 OE2 GLU A 45 19.256 15.993 5.851 1.00 0.00 O ATOM 217 H GLU A 45 13.784 14.825 5.504 1.00 0.00 H ATOM 218 N MET A 46 14.090 12.201 5.315 1.00 0.00 N ATOM 219 CA MET A 46 13.315 11.000 4.969 1.00 0.00 C ATOM 220 C MET A 46 12.055 11.354 4.151 1.00 0.00 C ATOM 221 O MET A 46 11.355 12.310 4.490 1.00 0.00 O ATOM 222 CB MET A 46 12.952 10.235 6.249 1.00 0.00 C ATOM 223 CG MET A 46 14.183 9.703 6.997 1.00 0.00 C ATOM 224 SD MET A 46 13.970 9.547 8.788 1.00 0.00 S ATOM 225 CE MET A 46 14.078 11.309 9.202 1.00 0.00 C ATOM 226 H MET A 46 13.795 12.725 6.164 1.00 0.00 H ATOM 227 N PHE A 47 11.750 10.580 3.099 1.00 0.00 N ATOM 228 CA PHE A 47 10.606 10.803 2.196 1.00 0.00 C ATOM 229 C PHE A 47 10.066 9.488 1.588 1.00 0.00 C ATOM 230 O PHE A 47 10.847 8.642 1.148 1.00 0.00 O ATOM 231 CB PHE A 47 11.007 11.705 1.008 1.00 0.00 C ATOM 232 CG PHE A 47 11.498 13.123 1.270 1.00 0.00 C ATOM 233 CD1 PHE A 47 12.846 13.363 1.603 1.00 0.00 C ATOM 234 CD2 PHE A 47 10.643 14.220 1.041 1.00 0.00 C ATOM 235 CE1 PHE A 47 13.341 14.676 1.682 1.00 0.00 C ATOM 236 CE2 PHE A 47 11.133 15.537 1.132 1.00 0.00 C ATOM 237 CZ PHE A 47 12.487 15.765 1.433 1.00 0.00 C ATOM 238 H PHE A 47 12.365 9.764 2.906 1.00 0.00 H ATOM 239 N THR A 48 8.740 9.325 1.501 1.00 0.00 N ATOM 240 CA THR A 48 8.083 8.247 0.724 1.00 0.00 C ATOM 241 C THR A 48 7.997 8.631 -0.762 1.00 0.00 C ATOM 242 O THR A 48 8.188 9.796 -1.109 1.00 0.00 O ATOM 243 CB THR A 48 6.659 7.953 1.226 1.00 0.00 C ATOM 244 OG1 THR A 48 5.833 9.071 0.993 1.00 0.00 O ATOM 245 CG2 THR A 48 6.584 7.593 2.705 1.00 0.00 C ATOM 246 HG1 THR A 48 4.918 8.877 1.318 1.00 0.00 H ATOM 247 H THR A 48 8.132 9.997 2.011 1.00 0.00 H ATOM 248 N VAL A 49 7.628 7.704 -1.662 1.00 0.00 N ATOM 249 CA VAL A 49 7.372 8.044 -3.086 1.00 0.00 C ATOM 250 C VAL A 49 6.304 9.136 -3.218 1.00 0.00 C ATOM 251 O VAL A 49 6.447 10.028 -4.049 1.00 0.00 O ATOM 252 CB VAL A 49 7.044 6.779 -3.927 1.00 0.00 C ATOM 253 CG1 VAL A 49 5.653 6.713 -4.572 1.00 0.00 C ATOM 254 CG2 VAL A 49 8.059 6.615 -5.065 1.00 0.00 C ATOM 255 H VAL A 49 7.518 6.717 -1.352 1.00 0.00 H ATOM 256 N LYS A 50 5.279 9.121 -2.353 1.00 0.00 N ATOM 257 CA LYS A 50 4.209 10.134 -2.301 1.00 0.00 C ATOM 258 C LYS A 50 4.717 11.503 -1.831 1.00 0.00 C ATOM 259 O LYS A 50 4.418 12.514 -2.466 1.00 0.00 O ATOM 260 CB LYS A 50 3.071 9.600 -1.409 1.00 0.00 C ATOM 261 CG LYS A 50 1.787 10.445 -1.437 1.00 0.00 C ATOM 262 CD LYS A 50 1.109 10.456 -2.816 1.00 0.00 C ATOM 263 CE LYS A 50 -0.254 11.157 -2.725 1.00 0.00 C ATOM 264 NZ LYS A 50 -0.975 11.140 -4.029 1.00 0.00 N ATOM 265 HZ1 LYS A 50 -0.403 11.630 -4.746 1.00 0.00 H ATOM 266 HZ2 LYS A 50 -1.133 10.155 -4.323 1.00 0.00 H ATOM 267 HZ3 LYS A 50 -1.890 11.623 -3.924 1.00 0.00 H ATOM 268 H LYS A 50 5.236 8.338 -1.670 1.00 0.00 H ATOM 269 N GLU A 51 5.535 11.541 -0.779 1.00 0.00 N ATOM 270 CA GLU A 51 6.152 12.783 -0.281 1.00 0.00 C ATOM 271 C GLU A 51 7.149 13.376 -1.290 1.00 0.00 C ATOM 272 O GLU A 51 7.190 14.594 -1.468 1.00 0.00 O ATOM 273 CB GLU A 51 6.859 12.533 1.057 1.00 0.00 C ATOM 274 CG GLU A 51 5.885 12.251 2.206 1.00 0.00 C ATOM 275 CD GLU A 51 6.645 11.975 3.517 1.00 0.00 C ATOM 276 OE1 GLU A 51 7.503 11.059 3.543 1.00 0.00 O ATOM 277 OE2 GLU A 51 6.387 12.672 4.529 1.00 0.00 O ATOM 278 H GLU A 51 5.748 10.651 -0.286 1.00 0.00 H ATOM 279 N VAL A 52 7.901 12.527 -2.006 1.00 0.00 N ATOM 280 CA VAL A 52 8.736 12.950 -3.144 1.00 0.00 C ATOM 281 C VAL A 52 7.865 13.545 -4.253 1.00 0.00 C ATOM 282 O VAL A 52 8.135 14.645 -4.723 1.00 0.00 O ATOM 283 CB VAL A 52 9.591 11.778 -3.685 1.00 0.00 C ATOM 284 CG1 VAL A 52 10.322 12.106 -4.994 1.00 0.00 C ATOM 285 CG2 VAL A 52 10.672 11.352 -2.683 1.00 0.00 C ATOM 286 H VAL A 52 7.894 11.520 -1.745 1.00 0.00 H ATOM 287 N MET A 53 6.805 12.848 -4.665 1.00 0.00 N ATOM 288 CA MET A 53 5.953 13.167 -5.804 1.00 0.00 C ATOM 289 C MET A 53 5.201 14.486 -5.674 1.00 0.00 C ATOM 290 O MET A 53 5.115 15.221 -6.656 1.00 0.00 O ATOM 291 CB MET A 53 5.014 11.974 -5.934 1.00 0.00 C ATOM 292 CG MET A 53 3.688 12.219 -6.644 1.00 0.00 C ATOM 293 SD MET A 53 2.708 10.739 -7.056 1.00 0.00 S ATOM 294 CE MET A 53 3.865 9.394 -6.660 1.00 0.00 C ATOM 295 H MET A 53 6.563 11.995 -4.121 1.00 0.00 H ATOM 296 N HIS A 54 4.708 14.808 -4.477 1.00 0.00 N ATOM 297 CA HIS A 54 4.072 16.104 -4.202 1.00 0.00 C ATOM 298 C HIS A 54 4.971 17.274 -4.645 1.00 0.00 C ATOM 299 O HIS A 54 4.549 18.130 -5.426 1.00 0.00 O ATOM 300 CB HIS A 54 3.741 16.191 -2.704 1.00 0.00 C ATOM 301 CG HIS A 54 3.149 17.521 -2.303 1.00 0.00 C ATOM 302 ND1 HIS A 54 1.821 17.913 -2.497 1.00 0.00 N ATOM 303 CD2 HIS A 54 3.833 18.549 -1.721 1.00 0.00 C ATOM 304 CE1 HIS A 54 1.736 19.169 -2.023 1.00 0.00 C ATOM 305 NE2 HIS A 54 2.929 19.574 -1.551 1.00 0.00 N ATOM 306 H HIS A 54 4.777 14.113 -3.706 1.00 0.00 H ATOM 307 N TYR A 55 6.228 17.281 -4.191 1.00 0.00 N ATOM 308 CA TYR A 55 7.246 18.250 -4.607 1.00 0.00 C ATOM 309 C TYR A 55 7.824 18.026 -6.018 1.00 0.00 C ATOM 310 O TYR A 55 8.139 19.006 -6.685 1.00 0.00 O ATOM 311 CB TYR A 55 8.323 18.315 -3.523 1.00 0.00 C ATOM 312 CG TYR A 55 7.822 18.900 -2.214 1.00 0.00 C ATOM 313 CD1 TYR A 55 7.403 20.245 -2.160 1.00 0.00 C ATOM 314 CD2 TYR A 55 7.760 18.099 -1.056 1.00 0.00 C ATOM 315 CE1 TYR A 55 6.925 20.788 -0.951 1.00 0.00 C ATOM 316 CE2 TYR A 55 7.284 18.640 0.155 1.00 0.00 C ATOM 317 CZ TYR A 55 6.867 19.989 0.211 1.00 0.00 C ATOM 318 OH TYR A 55 6.407 20.525 1.376 1.00 0.00 O ATOM 319 HH TYR A 55 6.162 21.473 1.228 1.00 0.00 H ATOM 320 H TYR A 55 6.501 16.554 -3.500 1.00 0.00 H ATOM 321 N LEU A 56 7.952 16.790 -6.518 1.00 0.00 N ATOM 322 CA LEU A 56 8.494 16.520 -7.864 1.00 0.00 C ATOM 323 C LEU A 56 7.548 16.958 -8.986 1.00 0.00 C ATOM 324 O LEU A 56 8.007 17.563 -9.954 1.00 0.00 O ATOM 325 CB LEU A 56 8.894 15.036 -8.031 1.00 0.00 C ATOM 326 CG LEU A 56 10.410 14.754 -7.961 1.00 0.00 C ATOM 327 CD1 LEU A 56 11.148 15.300 -9.185 1.00 0.00 C ATOM 328 CD2 LEU A 56 11.071 15.321 -6.707 1.00 0.00 C ATOM 329 H LEU A 56 7.656 15.984 -5.931 1.00 0.00 H ATOM 330 N GLY A 57 6.239 16.735 -8.844 1.00 0.00 N ATOM 331 CA GLY A 57 5.242 17.272 -9.773 1.00 0.00 C ATOM 332 C GLY A 57 5.282 18.801 -9.793 1.00 0.00 C ATOM 333 O GLY A 57 5.428 19.404 -10.853 1.00 0.00 O ATOM 334 H GLY A 57 5.915 16.157 -8.042 1.00 0.00 H ATOM 335 N GLN A 58 5.304 19.430 -8.612 1.00 0.00 N ATOM 336 CA GLN A 58 5.486 20.878 -8.449 1.00 0.00 C ATOM 337 C GLN A 58 6.794 21.384 -9.089 1.00 0.00 C ATOM 338 O GLN A 58 6.777 22.415 -9.764 1.00 0.00 O ATOM 339 CB GLN A 58 5.411 21.193 -6.942 1.00 0.00 C ATOM 340 CG GLN A 58 5.752 22.631 -6.522 1.00 0.00 C ATOM 341 CD GLN A 58 4.768 23.672 -7.059 1.00 0.00 C ATOM 342 OE1 GLN A 58 3.837 24.093 -6.386 1.00 0.00 O ATOM 343 NE2 GLN A 58 4.922 24.125 -8.288 1.00 0.00 N ATOM 344 HE22 GLN A 58 5.707 23.779 -8.875 1.00 0.00 H ATOM 345 HE21 GLN A 58 4.258 24.828 -8.670 1.00 0.00 H ATOM 346 H GLN A 58 5.184 18.856 -7.753 1.00 0.00 H ATOM 347 N TYR A 59 7.905 20.660 -8.925 1.00 0.00 N ATOM 348 CA TYR A 59 9.211 20.994 -9.493 1.00 0.00 C ATOM 349 C TYR A 59 9.164 20.955 -11.027 1.00 0.00 C ATOM 350 O TYR A 59 9.487 21.936 -11.693 1.00 0.00 O ATOM 351 CB TYR A 59 10.264 20.029 -8.932 1.00 0.00 C ATOM 352 CG TYR A 59 11.630 20.196 -9.555 1.00 0.00 C ATOM 353 CD1 TYR A 59 12.546 21.139 -9.055 1.00 0.00 C ATOM 354 CD2 TYR A 59 11.956 19.425 -10.681 1.00 0.00 C ATOM 355 CE1 TYR A 59 13.782 21.315 -9.707 1.00 0.00 C ATOM 356 CE2 TYR A 59 13.175 19.608 -11.352 1.00 0.00 C ATOM 357 CZ TYR A 59 14.103 20.556 -10.856 1.00 0.00 C ATOM 358 OH TYR A 59 15.306 20.765 -11.452 1.00 0.00 O ATOM 359 HH TYR A 59 15.826 19.922 -11.448 1.00 0.00 H ATOM 360 H TYR A 59 7.836 19.795 -8.351 1.00 0.00 H ATOM 361 N ILE A 60 8.669 19.855 -11.600 1.00 0.00 N ATOM 362 CA ILE A 60 8.537 19.677 -13.052 1.00 0.00 C ATOM 363 C ILE A 60 7.589 20.733 -13.648 1.00 0.00 C ATOM 364 O ILE A 60 7.897 21.288 -14.702 1.00 0.00 O ATOM 365 CB ILE A 60 8.136 18.210 -13.335 1.00 0.00 C ATOM 366 CG1 ILE A 60 9.356 17.283 -13.095 1.00 0.00 C ATOM 367 CG2 ILE A 60 7.607 18.011 -14.769 1.00 0.00 C ATOM 368 CD1 ILE A 60 8.964 15.828 -12.805 1.00 0.00 C ATOM 369 H ILE A 60 8.359 19.079 -10.982 1.00 0.00 H ATOM 370 N MET A 61 6.505 21.100 -12.952 1.00 0.00 N ATOM 371 CA MET A 61 5.604 22.187 -13.367 1.00 0.00 C ATOM 372 C MET A 61 6.259 23.577 -13.323 1.00 0.00 C ATOM 373 O MET A 61 6.063 24.355 -14.256 1.00 0.00 O ATOM 374 CB MET A 61 4.317 22.192 -12.521 1.00 0.00 C ATOM 375 CG MET A 61 3.344 21.024 -12.731 1.00 0.00 C ATOM 376 SD MET A 61 2.661 20.838 -14.398 1.00 0.00 S ATOM 377 CE MET A 61 3.864 19.647 -15.035 1.00 0.00 C ATOM 378 H MET A 61 6.289 20.590 -12.072 1.00 0.00 H ATOM 379 N VAL A 62 7.028 23.921 -12.279 1.00 0.00 N ATOM 380 CA VAL A 62 7.642 25.256 -12.121 1.00 0.00 C ATOM 381 C VAL A 62 8.897 25.454 -12.979 1.00 0.00 C ATOM 382 O VAL A 62 9.188 26.570 -13.410 1.00 0.00 O ATOM 383 CB VAL A 62 7.850 25.590 -10.632 1.00 0.00 C ATOM 384 CG1 VAL A 62 8.995 24.847 -9.945 1.00 0.00 C ATOM 385 CG2 VAL A 62 8.091 27.082 -10.441 1.00 0.00 C ATOM 386 H VAL A 62 7.202 23.209 -11.541 1.00 0.00 H ATOM 387 N LYS A 63 9.613 24.360 -13.267 1.00 0.00 N ATOM 388 CA LYS A 63 10.773 24.322 -14.178 1.00 0.00 C ATOM 389 C LYS A 63 10.398 24.002 -15.632 1.00 0.00 C ATOM 390 O LYS A 63 11.202 24.248 -16.531 1.00 0.00 O ATOM 391 CB LYS A 63 11.843 23.344 -13.640 1.00 0.00 C ATOM 392 CG LYS A 63 12.367 23.628 -12.218 1.00 0.00 C ATOM 393 CD LYS A 63 12.555 25.123 -11.911 1.00 0.00 C ATOM 394 CE LYS A 63 13.337 25.365 -10.612 1.00 0.00 C ATOM 395 NZ LYS A 63 14.801 25.152 -10.796 1.00 0.00 N ATOM 396 HZ1 LYS A 63 14.972 24.173 -11.102 1.00 0.00 H ATOM 397 HZ2 LYS A 63 15.158 25.809 -11.519 1.00 0.00 H ATOM 398 HZ3 LYS A 63 15.291 25.326 -9.895 1.00 0.00 H ATOM 399 H LYS A 63 9.330 23.468 -12.814 1.00 0.00 H ATOM 400 N GLN A 64 9.186 23.486 -15.868 1.00 0.00 N ATOM 401 CA GLN A 64 8.686 23.018 -17.160 1.00 0.00 C ATOM 402 C GLN A 64 9.614 21.974 -17.815 1.00 0.00 C ATOM 403 O GLN A 64 10.181 22.188 -18.888 1.00 0.00 O ATOM 404 CB GLN A 64 8.281 24.154 -18.125 1.00 0.00 C ATOM 405 CG GLN A 64 7.203 25.117 -17.603 1.00 0.00 C ATOM 406 CD GLN A 64 7.767 26.277 -16.783 1.00 0.00 C ATOM 407 OE1 GLN A 64 8.681 26.989 -17.184 1.00 0.00 O ATOM 408 NE2 GLN A 64 7.234 26.534 -15.611 1.00 0.00 N ATOM 409 HE22 GLN A 64 6.458 25.943 -15.252 1.00 0.00 H ATOM 410 HE21 GLN A 64 7.588 27.329 -15.042 1.00 0.00 H ATOM 411 H GLN A 64 8.539 23.411 -15.057 1.00 0.00 H ATOM 412 N LEU A 65 9.766 20.821 -17.150 1.00 0.00 N ATOM 413 CA LEU A 65 10.624 19.703 -17.580 1.00 0.00 C ATOM 414 C LEU A 65 9.846 18.670 -18.429 1.00 0.00 C ATOM 415 O LEU A 65 10.304 17.555 -18.678 1.00 0.00 O ATOM 416 CB LEU A 65 11.309 19.148 -16.320 1.00 0.00 C ATOM 417 CG LEU A 65 12.532 18.237 -16.533 1.00 0.00 C ATOM 418 CD1 LEU A 65 13.586 18.827 -17.473 1.00 0.00 C ATOM 419 CD2 LEU A 65 13.183 18.050 -15.167 1.00 0.00 C ATOM 420 H LEU A 65 9.238 20.706 -16.262 1.00 0.00 H ATOM 421 N TYR A 66 8.643 19.061 -18.854 1.00 0.00 N ATOM 422 CA TYR A 66 7.657 18.300 -19.616 1.00 0.00 C ATOM 423 C TYR A 66 7.301 19.029 -20.920 1.00 0.00 C ATOM 424 O TYR A 66 7.506 20.242 -21.035 1.00 0.00 O ATOM 425 CB TYR A 66 6.402 18.081 -18.746 1.00 0.00 C ATOM 426 CG TYR A 66 5.611 19.357 -18.481 1.00 0.00 C ATOM 427 CD1 TYR A 66 6.026 20.268 -17.489 1.00 0.00 C ATOM 428 CD2 TYR A 66 4.484 19.658 -19.269 1.00 0.00 C ATOM 429 CE1 TYR A 66 5.329 21.479 -17.305 1.00 0.00 C ATOM 430 CE2 TYR A 66 3.772 20.857 -19.072 1.00 0.00 C ATOM 431 CZ TYR A 66 4.200 21.778 -18.093 1.00 0.00 C ATOM 432 OH TYR A 66 3.537 22.952 -17.899 1.00 0.00 O ATOM 433 HH TYR A 66 3.979 23.464 -17.176 1.00 0.00 H ATOM 434 H TYR A 66 8.372 20.035 -18.611 1.00 0.00 H ATOM 435 N ASP A 67 6.738 18.309 -21.894 1.00 0.00 N ATOM 436 CA ASP A 67 6.152 18.941 -23.083 1.00 0.00 C ATOM 437 C ASP A 67 4.653 19.186 -22.856 1.00 0.00 C ATOM 438 O ASP A 67 3.926 18.257 -22.502 1.00 0.00 O ATOM 439 CB ASP A 67 6.415 18.109 -24.348 1.00 0.00 C ATOM 440 CG ASP A 67 6.059 18.872 -25.638 1.00 0.00 C ATOM 441 OD1 ASP A 67 4.943 19.437 -25.739 1.00 0.00 O ATOM 442 OD2 ASP A 67 6.895 18.921 -26.568 1.00 0.00 O ATOM 443 H ASP A 67 6.714 17.273 -21.808 1.00 0.00 H ATOM 444 N GLN A 68 4.166 20.413 -23.085 1.00 0.00 N ATOM 445 CA GLN A 68 2.748 20.759 -22.907 1.00 0.00 C ATOM 446 C GLN A 68 1.777 19.851 -23.685 1.00 0.00 C ATOM 447 O GLN A 68 0.653 19.630 -23.227 1.00 0.00 O ATOM 448 CB GLN A 68 2.498 22.237 -23.266 1.00 0.00 C ATOM 449 CG GLN A 68 2.602 22.618 -24.760 1.00 0.00 C ATOM 450 CD GLN A 68 3.998 23.093 -25.172 1.00 0.00 C ATOM 451 OE1 GLN A 68 4.316 24.274 -25.106 1.00 0.00 O ATOM 452 NE2 GLN A 68 4.899 22.231 -25.598 1.00 0.00 N ATOM 453 HE22 GLN A 68 4.661 21.221 -25.666 1.00 0.00 H ATOM 454 HE21 GLN A 68 5.848 22.561 -25.866 1.00 0.00 H ATOM 455 H GLN A 68 4.821 21.155 -23.403 1.00 0.00 H ATOM 456 N GLN A 69 2.206 19.331 -24.843 1.00 0.00 N ATOM 457 CA GLN A 69 1.380 18.577 -25.778 1.00 0.00 C ATOM 458 C GLN A 69 1.469 17.049 -25.550 1.00 0.00 C ATOM 459 O GLN A 69 0.627 16.289 -26.032 1.00 0.00 O ATOM 460 CB GLN A 69 1.752 19.027 -27.200 1.00 0.00 C ATOM 461 CG GLN A 69 2.839 18.187 -27.880 1.00 0.00 C ATOM 462 CD GLN A 69 3.582 18.977 -28.954 1.00 0.00 C ATOM 463 OE1 GLN A 69 3.198 19.026 -30.117 1.00 0.00 O ATOM 464 NE2 GLN A 69 4.660 19.641 -28.599 1.00 0.00 N ATOM 465 HE22 GLN A 69 4.992 19.605 -27.614 1.00 0.00 H ATOM 466 HE21 GLN A 69 5.180 20.203 -29.303 1.00 0.00 H ATOM 467 H GLN A 69 3.205 19.476 -25.094 1.00 0.00 H ATOM 468 N GLU A 70 2.494 16.607 -24.810 1.00 0.00 N ATOM 469 CA GLU A 70 2.828 15.212 -24.489 1.00 0.00 C ATOM 470 C GLU A 70 3.283 15.108 -23.020 1.00 0.00 C ATOM 471 O GLU A 70 4.397 14.682 -22.710 1.00 0.00 O ATOM 472 CB GLU A 70 3.881 14.654 -25.470 1.00 0.00 C ATOM 473 CG GLU A 70 3.319 14.414 -26.877 1.00 0.00 C ATOM 474 CD GLU A 70 4.205 13.435 -27.669 1.00 0.00 C ATOM 475 OE1 GLU A 70 4.028 12.201 -27.511 1.00 0.00 O ATOM 476 OE2 GLU A 70 5.068 13.887 -28.462 1.00 0.00 O ATOM 477 H GLU A 70 3.126 17.334 -24.418 1.00 0.00 H ATOM 478 N GLN A 71 2.399 15.501 -22.092 1.00 0.00 N ATOM 479 CA GLN A 71 2.682 15.497 -20.642 1.00 0.00 C ATOM 480 C GLN A 71 2.940 14.074 -20.109 1.00 0.00 C ATOM 481 O GLN A 71 3.562 13.898 -19.062 1.00 0.00 O ATOM 482 CB GLN A 71 1.547 16.177 -19.858 1.00 0.00 C ATOM 483 CG GLN A 71 1.278 17.609 -20.351 1.00 0.00 C ATOM 484 CD GLN A 71 0.058 18.287 -19.731 1.00 0.00 C ATOM 485 OE1 GLN A 71 -0.415 17.962 -18.649 1.00 0.00 O ATOM 486 NE2 GLN A 71 -0.492 19.275 -20.408 1.00 0.00 N ATOM 487 HE22 GLN A 71 -0.097 19.558 -21.328 1.00 0.00 H ATOM 488 HE21 GLN A 71 -1.321 19.771 -20.023 1.00 0.00 H ATOM 489 H GLN A 71 1.464 15.826 -22.410 1.00 0.00 H ATOM 490 N HIS A 72 2.527 13.054 -20.877 1.00 0.00 N ATOM 491 CA HIS A 72 2.873 11.645 -20.673 1.00 0.00 C ATOM 492 C HIS A 72 4.377 11.355 -20.830 1.00 0.00 C ATOM 493 O HIS A 72 4.776 10.211 -20.636 1.00 0.00 O ATOM 494 CB HIS A 72 2.005 10.759 -21.585 1.00 0.00 C ATOM 495 CG HIS A 72 2.006 11.147 -23.047 1.00 0.00 C ATOM 496 ND1 HIS A 72 0.928 11.726 -23.723 1.00 0.00 N ATOM 497 CD2 HIS A 72 3.041 10.992 -23.923 1.00 0.00 C ATOM 498 CE1 HIS A 72 1.330 11.882 -24.996 1.00 0.00 C ATOM 499 NE2 HIS A 72 2.596 11.457 -25.142 1.00 0.00 N ATOM 500 H HIS A 72 1.911 13.282 -21.683 1.00 0.00 H ATOM 501 N MET A 73 5.223 12.338 -21.152 1.00 0.00 N ATOM 502 CA MET A 73 6.686 12.244 -21.090 1.00 0.00 C ATOM 503 C MET A 73 7.294 13.404 -20.288 1.00 0.00 C ATOM 504 O MET A 73 6.826 14.545 -20.343 1.00 0.00 O ATOM 505 CB MET A 73 7.332 12.172 -22.482 1.00 0.00 C ATOM 506 CG MET A 73 7.320 10.753 -23.059 1.00 0.00 C ATOM 507 SD MET A 73 8.521 10.458 -24.390 1.00 0.00 S ATOM 508 CE MET A 73 10.076 10.412 -23.443 1.00 0.00 C ATOM 509 H MET A 73 4.813 13.239 -21.471 1.00 0.00 H ATOM 510 N VAL A 74 8.383 13.101 -19.575 1.00 0.00 N ATOM 511 CA VAL A 74 9.219 14.065 -18.840 1.00 0.00 C ATOM 512 C VAL A 74 10.673 13.868 -19.277 1.00 0.00 C ATOM 513 O VAL A 74 11.123 12.734 -19.460 1.00 0.00 O ATOM 514 CB VAL A 74 9.063 13.922 -17.311 1.00 0.00 C ATOM 515 CG1 VAL A 74 9.690 15.111 -16.575 1.00 0.00 C ATOM 516 CG2 VAL A 74 7.596 13.850 -16.860 1.00 0.00 C ATOM 517 H VAL A 74 8.664 12.100 -19.536 1.00 0.00 H ATOM 518 N TYR A 75 11.415 14.965 -19.441 1.00 0.00 N ATOM 519 CA TYR A 75 12.736 14.984 -20.080 1.00 0.00 C ATOM 520 C TYR A 75 13.886 15.322 -19.118 1.00 0.00 C ATOM 521 O TYR A 75 14.692 16.219 -19.374 1.00 0.00 O ATOM 522 CB TYR A 75 12.663 15.890 -21.319 1.00 0.00 C ATOM 523 CG TYR A 75 11.603 15.451 -22.315 1.00 0.00 C ATOM 524 CD1 TYR A 75 11.883 14.410 -23.223 1.00 0.00 C ATOM 525 CD2 TYR A 75 10.326 16.048 -22.302 1.00 0.00 C ATOM 526 CE1 TYR A 75 10.898 13.986 -24.136 1.00 0.00 C ATOM 527 CE2 TYR A 75 9.334 15.615 -23.204 1.00 0.00 C ATOM 528 CZ TYR A 75 9.623 14.592 -24.135 1.00 0.00 C ATOM 529 OH TYR A 75 8.684 14.189 -25.035 1.00 0.00 O ATOM 530 HH TYR A 75 9.060 13.470 -25.602 1.00 0.00 H ATOM 531 H TYR A 75 11.031 15.867 -19.093 1.00 0.00 H ATOM 532 N CYS A 76 13.984 14.600 -17.994 1.00 0.00 N ATOM 533 CA CYS A 76 14.995 14.865 -16.962 1.00 0.00 C ATOM 534 C CYS A 76 16.442 14.509 -17.366 1.00 0.00 C ATOM 535 O CYS A 76 17.348 14.709 -16.564 1.00 0.00 O ATOM 536 CB CYS A 76 14.613 14.206 -15.628 1.00 0.00 C ATOM 537 SG CYS A 76 12.911 14.594 -15.125 1.00 0.00 S ATOM 538 H CYS A 76 13.315 13.818 -17.846 1.00 0.00 H ATOM 539 N GLY A 77 16.710 14.032 -18.589 1.00 0.00 N ATOM 540 CA GLY A 77 18.078 13.877 -19.115 1.00 0.00 C ATOM 541 C GLY A 77 18.899 15.181 -19.133 1.00 0.00 C ATOM 542 O GLY A 77 20.125 15.134 -19.022 1.00 0.00 O ATOM 543 H GLY A 77 15.913 13.757 -19.198 1.00 0.00 H ATOM 544 N GLY A 78 18.232 16.342 -19.197 1.00 0.00 N ATOM 545 CA GLY A 78 18.832 17.680 -19.049 1.00 0.00 C ATOM 546 C GLY A 78 18.894 18.219 -17.606 1.00 0.00 C ATOM 547 O GLY A 78 19.248 19.382 -17.405 1.00 0.00 O ATOM 548 H GLY A 78 17.207 16.295 -19.365 1.00 0.00 H ATOM 549 N ASP A 79 18.524 17.412 -16.608 1.00 0.00 N ATOM 550 CA ASP A 79 18.408 17.779 -15.186 1.00 0.00 C ATOM 551 C ASP A 79 19.515 17.129 -14.327 1.00 0.00 C ATOM 552 O ASP A 79 20.247 16.255 -14.794 1.00 0.00 O ATOM 553 CB ASP A 79 17.005 17.351 -14.723 1.00 0.00 C ATOM 554 CG ASP A 79 16.624 17.902 -13.346 1.00 0.00 C ATOM 555 OD1 ASP A 79 16.204 19.079 -13.265 1.00 0.00 O ATOM 556 OD2 ASP A 79 16.785 17.153 -12.356 1.00 0.00 O ATOM 557 H ASP A 79 18.296 16.429 -16.859 1.00 0.00 H ATOM 558 N LEU A 80 19.619 17.503 -13.046 1.00 0.00 N ATOM 559 CA LEU A 80 20.463 16.821 -12.053 1.00 0.00 C ATOM 560 C LEU A 80 20.148 15.315 -11.951 1.00 0.00 C ATOM 561 O LEU A 80 21.053 14.497 -11.786 1.00 0.00 O ATOM 562 CB LEU A 80 20.226 17.471 -10.677 1.00 0.00 C ATOM 563 CG LEU A 80 20.719 18.920 -10.518 1.00 0.00 C ATOM 564 CD1 LEU A 80 20.355 19.424 -9.120 1.00 0.00 C ATOM 565 CD2 LEU A 80 22.234 19.046 -10.693 1.00 0.00 C ATOM 566 H LEU A 80 19.068 18.328 -12.733 1.00 0.00 H ATOM 567 N LEU A 81 18.877 14.930 -12.097 1.00 0.00 N ATOM 568 CA LEU A 81 18.450 13.524 -12.144 1.00 0.00 C ATOM 569 C LEU A 81 19.108 12.781 -13.331 1.00 0.00 C ATOM 570 O LEU A 81 19.631 11.672 -13.182 1.00 0.00 O ATOM 571 CB LEU A 81 16.905 13.519 -12.201 1.00 0.00 C ATOM 572 CG LEU A 81 16.220 12.314 -11.539 1.00 0.00 C ATOM 573 CD1 LEU A 81 16.391 12.293 -10.022 1.00 0.00 C ATOM 574 CD2 LEU A 81 14.721 12.353 -11.833 1.00 0.00 C ATOM 575 H LEU A 81 18.148 15.667 -12.182 1.00 0.00 H ATOM 576 N GLY A 82 19.156 13.441 -14.491 1.00 0.00 N ATOM 577 CA GLY A 82 19.870 12.999 -15.687 1.00 0.00 C ATOM 578 C GLY A 82 21.389 12.964 -15.516 1.00 0.00 C ATOM 579 O GLY A 82 22.008 11.966 -15.872 1.00 0.00 O ATOM 580 H GLY A 82 18.643 14.344 -14.548 1.00 0.00 H ATOM 581 N GLU A 83 22.005 13.987 -14.915 1.00 0.00 N ATOM 582 CA GLU A 83 23.463 14.016 -14.713 1.00 0.00 C ATOM 583 C GLU A 83 23.936 12.956 -13.695 1.00 0.00 C ATOM 584 O GLU A 83 25.048 12.436 -13.819 1.00 0.00 O ATOM 585 CB GLU A 83 23.940 15.453 -14.419 1.00 0.00 C ATOM 586 CG GLU A 83 24.097 15.861 -12.946 1.00 0.00 C ATOM 587 CD GLU A 83 25.494 15.543 -12.369 1.00 0.00 C ATOM 588 OE1 GLU A 83 26.507 16.091 -12.874 1.00 0.00 O ATOM 589 OE2 GLU A 83 25.595 14.781 -11.378 1.00 0.00 O ATOM 590 H GLU A 83 21.435 14.789 -14.579 1.00 0.00 H ATOM 591 N LEU A 84 23.062 12.563 -12.756 1.00 0.00 N ATOM 592 CA LEU A 84 23.255 11.434 -11.852 1.00 0.00 C ATOM 593 C LEU A 84 23.130 10.080 -12.583 1.00 0.00 C ATOM 594 O LEU A 84 24.041 9.254 -12.491 1.00 0.00 O ATOM 595 CB LEU A 84 22.244 11.585 -10.696 1.00 0.00 C ATOM 596 CG LEU A 84 22.077 10.338 -9.816 1.00 0.00 C ATOM 597 CD1 LEU A 84 23.355 9.954 -9.070 1.00 0.00 C ATOM 598 CD2 LEU A 84 20.969 10.567 -8.790 1.00 0.00 C ATOM 599 H LEU A 84 22.179 13.105 -12.665 1.00 0.00 H ATOM 600 N LEU A 85 22.017 9.828 -13.291 1.00 0.00 N ATOM 601 CA LEU A 85 21.707 8.502 -13.857 1.00 0.00 C ATOM 602 C LEU A 85 22.296 8.305 -15.278 1.00 0.00 C ATOM 603 O LEU A 85 22.155 7.244 -15.885 1.00 0.00 O ATOM 604 CB LEU A 85 20.169 8.322 -13.772 1.00 0.00 C ATOM 605 CG LEU A 85 19.583 6.939 -13.408 1.00 0.00 C ATOM 606 CD1 LEU A 85 19.909 5.818 -14.386 1.00 0.00 C ATOM 607 CD2 LEU A 85 20.012 6.491 -12.010 1.00 0.00 C ATOM 608 H LEU A 85 21.342 10.604 -13.447 1.00 0.00 H ATOM 609 N GLY A 86 22.901 9.343 -15.862 1.00 0.00 N ATOM 610 CA GLY A 86 23.335 9.417 -17.268 1.00 0.00 C ATOM 611 C GLY A 86 22.183 9.712 -18.246 1.00 0.00 C ATOM 612 O GLY A 86 22.393 10.321 -19.298 1.00 0.00 O ATOM 613 H GLY A 86 23.083 10.177 -15.268 1.00 0.00 H ATOM 614 N ARG A 87 20.961 9.306 -17.873 1.00 0.00 N ATOM 615 CA ARG A 87 19.678 9.517 -18.566 1.00 0.00 C ATOM 616 C ARG A 87 18.522 9.366 -17.572 1.00 0.00 C ATOM 617 O ARG A 87 18.509 8.429 -16.784 1.00 0.00 O ATOM 618 CB ARG A 87 19.534 8.539 -19.761 1.00 0.00 C ATOM 619 CG ARG A 87 19.271 7.049 -19.447 1.00 0.00 C ATOM 620 CD ARG A 87 20.268 6.442 -18.450 1.00 0.00 C ATOM 621 NE ARG A 87 20.110 4.983 -18.311 1.00 0.00 N ATOM 622 CZ ARG A 87 20.929 4.162 -17.674 1.00 0.00 C ATOM 623 NH1 ARG A 87 21.938 4.592 -16.969 1.00 0.00 N ATOM 624 NH2 ARG A 87 20.743 2.874 -17.734 1.00 0.00 N ATOM 625 HE ARG A 87 19.273 4.557 -18.757 1.00 0.00 H ATOM 626 HH12 ARG A 87 22.559 3.914 -16.483 1.00 0.00 H ATOM 627 HH11 ARG A 87 22.122 5.613 -16.893 1.00 0.00 H ATOM 628 HH22 ARG A 87 21.389 2.231 -17.232 1.00 0.00 H ATOM 629 HH21 ARG A 87 19.949 2.488 -18.284 1.00 0.00 H ATOM 630 H ARG A 87 20.912 8.774 -16.981 1.00 0.00 H ATOM 631 N GLN A 88 17.546 10.264 -17.591 1.00 0.00 N ATOM 632 CA GLN A 88 16.335 10.146 -16.755 1.00 0.00 C ATOM 633 C GLN A 88 15.102 10.695 -17.495 1.00 0.00 C ATOM 634 O GLN A 88 14.148 11.174 -16.890 1.00 0.00 O ATOM 635 CB GLN A 88 16.612 10.742 -15.351 1.00 0.00 C ATOM 636 CG GLN A 88 16.696 9.679 -14.234 1.00 0.00 C ATOM 637 CD GLN A 88 15.348 9.330 -13.589 1.00 0.00 C ATOM 638 OE1 GLN A 88 14.277 9.717 -14.030 1.00 0.00 O ATOM 639 NE2 GLN A 88 15.334 8.602 -12.492 1.00 0.00 N ATOM 640 HE22 GLN A 88 16.227 8.255 -12.087 1.00 0.00 H ATOM 641 HE21 GLN A 88 14.430 8.374 -12.030 1.00 0.00 H ATOM 642 H GLN A 88 17.638 11.086 -18.222 1.00 0.00 H ATOM 643 N SER A 89 15.122 10.627 -18.831 1.00 0.00 N ATOM 644 CA SER A 89 13.930 10.928 -19.645 1.00 0.00 C ATOM 645 C SER A 89 13.099 9.657 -19.817 1.00 0.00 C ATOM 646 O SER A 89 13.643 8.577 -20.067 1.00 0.00 O ATOM 647 CB SER A 89 14.269 11.548 -20.996 1.00 0.00 C ATOM 648 OG SER A 89 15.147 12.654 -20.817 1.00 0.00 O ATOM 649 HG SER A 89 15.361 13.050 -21.699 1.00 0.00 H ATOM 650 H SER A 89 16.004 10.354 -19.309 1.00 0.00 H ATOM 651 N PHE A 90 11.784 9.778 -19.657 1.00 0.00 N ATOM 652 CA PHE A 90 10.863 8.637 -19.560 1.00 0.00 C ATOM 653 C PHE A 90 9.417 8.998 -19.906 1.00 0.00 C ATOM 654 O PHE A 90 9.055 10.175 -19.992 1.00 0.00 O ATOM 655 CB PHE A 90 10.932 8.049 -18.133 1.00 0.00 C ATOM 656 CG PHE A 90 10.229 8.864 -17.056 1.00 0.00 C ATOM 657 CD1 PHE A 90 10.812 10.046 -16.560 1.00 0.00 C ATOM 658 CD2 PHE A 90 9.001 8.425 -16.526 1.00 0.00 C ATOM 659 CE1 PHE A 90 10.175 10.782 -15.545 1.00 0.00 C ATOM 660 CE2 PHE A 90 8.357 9.170 -15.522 1.00 0.00 C ATOM 661 CZ PHE A 90 8.942 10.349 -15.030 1.00 0.00 C ATOM 662 H PHE A 90 11.384 10.736 -19.597 1.00 0.00 H ATOM 663 N SER A 91 8.584 7.965 -20.063 1.00 0.00 N ATOM 664 CA SER A 91 7.135 8.105 -20.196 1.00 0.00 C ATOM 665 C SER A 91 6.395 7.583 -18.981 1.00 0.00 C ATOM 666 O SER A 91 6.686 6.516 -18.440 1.00 0.00 O ATOM 667 CB SER A 91 6.657 7.359 -21.434 1.00 0.00 C ATOM 668 OG SER A 91 5.303 7.656 -21.729 1.00 0.00 O ATOM 669 HG SER A 91 5.207 8.628 -21.892 1.00 0.00 H ATOM 670 H SER A 91 8.989 7.008 -20.092 1.00 0.00 H ATOM 671 N VAL A 92 5.409 8.371 -18.567 1.00 0.00 N ATOM 672 CA VAL A 92 4.678 8.175 -17.321 1.00 0.00 C ATOM 673 C VAL A 92 3.614 7.064 -17.384 1.00 0.00 C ATOM 674 O VAL A 92 3.129 6.595 -16.354 1.00 0.00 O ATOM 675 CB VAL A 92 4.170 9.525 -16.756 1.00 0.00 C ATOM 676 CG1 VAL A 92 4.219 9.452 -15.242 1.00 0.00 C ATOM 677 CG2 VAL A 92 5.027 10.752 -17.125 1.00 0.00 C ATOM 678 H VAL A 92 5.142 9.177 -19.168 1.00 0.00 H ATOM 679 N LYS A 93 3.275 6.605 -18.599 1.00 0.00 N ATOM 680 CA LYS A 93 2.282 5.545 -18.879 1.00 0.00 C ATOM 681 C LYS A 93 2.801 4.106 -18.712 1.00 0.00 C ATOM 682 O LYS A 93 2.024 3.157 -18.816 1.00 0.00 O ATOM 683 CB LYS A 93 1.708 5.779 -20.288 1.00 0.00 C ATOM 684 CG LYS A 93 2.700 5.419 -21.408 1.00 0.00 C ATOM 685 CD LYS A 93 2.284 6.024 -22.755 1.00 0.00 C ATOM 686 CE LYS A 93 3.357 5.723 -23.810 1.00 0.00 C ATOM 687 NZ LYS A 93 2.986 6.269 -25.145 1.00 0.00 N ATOM 688 HZ1 LYS A 93 2.091 5.841 -25.457 1.00 0.00 H ATOM 689 HZ2 LYS A 93 2.873 7.301 -25.077 1.00 0.00 H ATOM 690 HZ3 LYS A 93 3.736 6.045 -25.830 1.00 0.00 H ATOM 691 H LYS A 93 3.754 7.033 -19.417 1.00 0.00 H ATOM 692 N ASP A 94 4.105 3.944 -18.485 1.00 0.00 N ATOM 693 CA ASP A 94 4.824 2.665 -18.452 1.00 0.00 C ATOM 694 C ASP A 94 5.472 2.433 -17.064 1.00 0.00 C ATOM 695 O ASP A 94 6.631 2.802 -16.847 1.00 0.00 O ATOM 696 CB ASP A 94 5.817 2.621 -19.627 1.00 0.00 C ATOM 697 CG ASP A 94 6.323 1.200 -19.945 1.00 0.00 C ATOM 698 OD1 ASP A 94 5.900 0.217 -19.289 1.00 0.00 O ATOM 699 OD2 ASP A 94 7.124 1.058 -20.901 1.00 0.00 O ATOM 700 H ASP A 94 4.665 4.804 -18.316 1.00 0.00 H ATOM 701 N PRO A 95 4.726 1.880 -16.084 1.00 0.00 N ATOM 702 CA PRO A 95 5.164 1.761 -14.689 1.00 0.00 C ATOM 703 C PRO A 95 6.369 0.833 -14.456 1.00 0.00 C ATOM 704 O PRO A 95 7.119 1.063 -13.509 1.00 0.00 O ATOM 705 CB PRO A 95 3.929 1.285 -13.909 1.00 0.00 C ATOM 706 CG PRO A 95 3.055 0.621 -14.971 1.00 0.00 C ATOM 707 CD PRO A 95 3.329 1.493 -16.191 1.00 0.00 C ATOM 708 N SER A 96 6.602 -0.182 -15.296 1.00 0.00 N ATOM 709 CA SER A 96 7.705 -1.147 -15.108 1.00 0.00 C ATOM 710 C SER A 96 9.110 -0.518 -15.188 1.00 0.00 C ATOM 711 O SER A 96 9.858 -0.634 -14.211 1.00 0.00 O ATOM 712 CB SER A 96 7.595 -2.330 -16.078 1.00 0.00 C ATOM 713 OG SER A 96 6.390 -3.049 -15.846 1.00 0.00 O ATOM 714 HG SER A 96 6.333 -3.808 -16.479 1.00 0.00 H ATOM 715 H SER A 96 5.978 -0.297 -16.120 1.00 0.00 H ATOM 716 N PRO A 97 9.500 0.188 -16.275 1.00 0.00 N ATOM 717 CA PRO A 97 10.792 0.875 -16.328 1.00 0.00 C ATOM 718 C PRO A 97 10.874 2.043 -15.332 1.00 0.00 C ATOM 719 O PRO A 97 11.947 2.338 -14.807 1.00 0.00 O ATOM 720 CB PRO A 97 10.944 1.358 -17.776 1.00 0.00 C ATOM 721 CG PRO A 97 9.502 1.517 -18.252 1.00 0.00 C ATOM 722 CD PRO A 97 8.805 0.358 -17.545 1.00 0.00 C ATOM 723 N LEU A 98 9.743 2.685 -15.014 1.00 0.00 N ATOM 724 CA LEU A 98 9.663 3.760 -14.036 1.00 0.00 C ATOM 725 C LEU A 98 9.985 3.259 -12.616 1.00 0.00 C ATOM 726 O LEU A 98 10.770 3.891 -11.911 1.00 0.00 O ATOM 727 CB LEU A 98 8.271 4.396 -14.196 1.00 0.00 C ATOM 728 CG LEU A 98 7.857 5.345 -13.070 1.00 0.00 C ATOM 729 CD1 LEU A 98 8.826 6.515 -12.920 1.00 0.00 C ATOM 730 CD2 LEU A 98 6.452 5.882 -13.340 1.00 0.00 C ATOM 731 H LEU A 98 8.867 2.398 -15.496 1.00 0.00 H ATOM 732 N TYR A 99 9.465 2.096 -12.218 1.00 0.00 N ATOM 733 CA TYR A 99 9.818 1.456 -10.948 1.00 0.00 C ATOM 734 C TYR A 99 11.319 1.129 -10.866 1.00 0.00 C ATOM 735 O TYR A 99 11.939 1.359 -9.828 1.00 0.00 O ATOM 736 CB TYR A 99 8.966 0.197 -10.745 1.00 0.00 C ATOM 737 CG TYR A 99 9.207 -0.476 -9.405 1.00 0.00 C ATOM 738 CD1 TYR A 99 8.565 0.014 -8.251 1.00 0.00 C ATOM 739 CD2 TYR A 99 10.099 -1.563 -9.306 1.00 0.00 C ATOM 740 CE1 TYR A 99 8.811 -0.581 -6.997 1.00 0.00 C ATOM 741 CE2 TYR A 99 10.350 -2.158 -8.054 1.00 0.00 C ATOM 742 CZ TYR A 99 9.707 -1.669 -6.896 1.00 0.00 C ATOM 743 OH TYR A 99 9.951 -2.252 -5.689 1.00 0.00 O ATOM 744 HH TYR A 99 9.424 -1.791 -4.989 1.00 0.00 H ATOM 745 H TYR A 99 8.777 1.622 -12.838 1.00 0.00 H ATOM 746 N ASP A 100 11.930 0.670 -11.965 1.00 0.00 N ATOM 747 CA ASP A 100 13.370 0.387 -12.027 1.00 0.00 C ATOM 748 C ASP A 100 14.228 1.640 -11.780 1.00 0.00 C ATOM 749 O ASP A 100 15.182 1.594 -11.003 1.00 0.00 O ATOM 750 CB ASP A 100 13.712 -0.224 -13.389 1.00 0.00 C ATOM 751 CG ASP A 100 15.121 -0.839 -13.388 1.00 0.00 C ATOM 752 OD1 ASP A 100 15.308 -1.924 -12.787 1.00 0.00 O ATOM 753 OD2 ASP A 100 16.044 -0.248 -13.999 1.00 0.00 O ATOM 754 H ASP A 100 11.357 0.506 -12.817 1.00 0.00 H ATOM 755 N MET A 101 13.852 2.775 -12.382 1.00 0.00 N ATOM 756 CA MET A 101 14.495 4.073 -12.113 1.00 0.00 C ATOM 757 C MET A 101 14.296 4.536 -10.660 1.00 0.00 C ATOM 758 O MET A 101 15.259 4.876 -9.976 1.00 0.00 O ATOM 759 CB MET A 101 13.891 5.168 -12.993 1.00 0.00 C ATOM 760 CG MET A 101 14.112 5.063 -14.500 1.00 0.00 C ATOM 761 SD MET A 101 13.644 6.588 -15.376 1.00 0.00 S ATOM 762 CE MET A 101 12.007 6.958 -14.660 1.00 0.00 C ATOM 763 H MET A 101 13.072 2.739 -13.069 1.00 0.00 H ATOM 764 N LEU A 102 13.053 4.517 -10.165 1.00 0.00 N ATOM 765 CA LEU A 102 12.691 4.882 -8.789 1.00 0.00 C ATOM 766 C LEU A 102 13.526 4.092 -7.778 1.00 0.00 C ATOM 767 O LEU A 102 14.182 4.709 -6.943 1.00 0.00 O ATOM 768 CB LEU A 102 11.179 4.679 -8.571 1.00 0.00 C ATOM 769 CG LEU A 102 10.271 5.736 -9.239 1.00 0.00 C ATOM 770 CD1 LEU A 102 8.826 5.246 -9.164 1.00 0.00 C ATOM 771 CD2 LEU A 102 10.368 7.088 -8.526 1.00 0.00 C ATOM 772 H LEU A 102 12.286 4.222 -10.802 1.00 0.00 H ATOM 773 N ARG A 103 13.641 2.767 -7.932 1.00 0.00 N ATOM 774 CA ARG A 103 14.460 1.875 -7.102 1.00 0.00 C ATOM 775 C ARG A 103 15.953 2.244 -7.033 1.00 0.00 C ATOM 776 O ARG A 103 16.638 1.803 -6.108 1.00 0.00 O ATOM 777 CB ARG A 103 14.210 0.455 -7.644 1.00 0.00 C ATOM 778 CG ARG A 103 14.710 -0.658 -6.726 1.00 0.00 C ATOM 779 CD ARG A 103 16.091 -1.193 -7.133 1.00 0.00 C ATOM 780 NE ARG A 103 16.631 -2.112 -6.119 1.00 0.00 N ATOM 781 CZ ARG A 103 17.242 -1.809 -4.989 1.00 0.00 C ATOM 782 NH1 ARG A 103 17.488 -0.579 -4.623 1.00 0.00 N ATOM 783 NH2 ARG A 103 17.635 -2.768 -4.203 1.00 0.00 N ATOM 784 HE ARG A 103 16.517 -3.127 -6.317 1.00 0.00 H ATOM 785 HH12 ARG A 103 17.973 -0.392 -3.722 1.00 0.00 H ATOM 786 HH11 ARG A 103 17.199 0.213 -5.233 1.00 0.00 H ATOM 787 HH22 ARG A 103 18.118 -2.543 -3.310 1.00 0.00 H ATOM 788 HH21 ARG A 103 17.467 -3.759 -4.468 1.00 0.00 H ATOM 789 H ARG A 103 13.103 2.331 -8.708 1.00 0.00 H ATOM 790 N LYS A 104 16.454 3.054 -7.976 1.00 0.00 N ATOM 791 CA LYS A 104 17.810 3.640 -7.985 1.00 0.00 C ATOM 792 C LYS A 104 17.875 5.070 -7.436 1.00 0.00 C ATOM 793 O LYS A 104 18.952 5.472 -6.998 1.00 0.00 O ATOM 794 CB LYS A 104 18.387 3.583 -9.417 1.00 0.00 C ATOM 795 CG LYS A 104 18.514 2.165 -10.002 1.00 0.00 C ATOM 796 CD LYS A 104 19.563 1.295 -9.292 1.00 0.00 C ATOM 797 CE LYS A 104 19.655 -0.070 -9.990 1.00 0.00 C ATOM 798 NZ LYS A 104 20.712 -0.931 -9.390 1.00 0.00 N ATOM 799 HZ1 LYS A 104 21.634 -0.457 -9.477 1.00 0.00 H ATOM 800 HZ2 LYS A 104 20.497 -1.092 -8.385 1.00 0.00 H ATOM 801 HZ3 LYS A 104 20.740 -1.842 -9.890 1.00 0.00 H ATOM 802 H LYS A 104 15.831 3.292 -8.774 1.00 0.00 H ATOM 803 N ASN A 105 16.773 5.831 -7.428 1.00 0.00 N ATOM 804 CA ASN A 105 16.766 7.249 -7.003 1.00 0.00 C ATOM 805 C ASN A 105 16.141 7.479 -5.611 1.00 0.00 C ATOM 806 O ASN A 105 16.521 8.416 -4.914 1.00 0.00 O ATOM 807 CB ASN A 105 16.084 8.076 -8.114 1.00 0.00 C ATOM 808 CG ASN A 105 17.006 8.320 -9.297 1.00 0.00 C ATOM 809 OD1 ASN A 105 16.940 7.684 -10.335 1.00 0.00 O ATOM 810 ND2 ASN A 105 17.910 9.264 -9.180 1.00 0.00 N ATOM 811 HD22 ASN A 105 17.977 9.814 -8.300 1.00 0.00 H ATOM 812 HD21 ASN A 105 18.560 9.462 -9.968 1.00 0.00 H ATOM 813 H ASN A 105 15.876 5.404 -7.736 1.00 0.00 H ATOM 814 N LEU A 106 15.226 6.619 -5.170 1.00 0.00 N ATOM 815 CA LEU A 106 14.701 6.552 -3.806 1.00 0.00 C ATOM 816 C LEU A 106 15.163 5.208 -3.213 1.00 0.00 C ATOM 817 O LEU A 106 14.683 4.145 -3.612 1.00 0.00 O ATOM 818 CB LEU A 106 13.169 6.746 -3.843 1.00 0.00 C ATOM 819 CG LEU A 106 12.552 7.226 -2.514 1.00 0.00 C ATOM 820 CD1 LEU A 106 11.047 7.414 -2.680 1.00 0.00 C ATOM 821 CD2 LEU A 106 12.775 6.279 -1.334 1.00 0.00 C ATOM 822 H LEU A 106 14.851 5.933 -5.856 1.00 0.00 H ATOM 823 N VAL A 107 16.146 5.253 -2.306 1.00 0.00 N ATOM 824 CA VAL A 107 16.813 4.052 -1.762 1.00 0.00 C ATOM 825 C VAL A 107 15.799 3.162 -1.030 1.00 0.00 C ATOM 826 O VAL A 107 15.092 3.622 -0.135 1.00 0.00 O ATOM 827 CB VAL A 107 17.993 4.428 -0.837 1.00 0.00 C ATOM 828 CG1 VAL A 107 18.743 3.183 -0.346 1.00 0.00 C ATOM 829 CG2 VAL A 107 19.012 5.319 -1.565 1.00 0.00 C ATOM 830 H VAL A 107 16.458 6.185 -1.965 1.00 0.00 H ATOM 831 N THR A 108 15.719 1.888 -1.423 1.00 0.00 N ATOM 832 CA THR A 108 14.765 0.903 -0.881 1.00 0.00 C ATOM 833 C THR A 108 15.305 -0.530 -0.986 1.00 0.00 C ATOM 834 O THR A 108 16.457 -0.760 -1.371 1.00 0.00 O ATOM 835 CB THR A 108 13.391 1.063 -1.574 1.00 0.00 C ATOM 836 OG1 THR A 108 12.377 0.548 -0.730 1.00 0.00 O ATOM 837 CG2 THR A 108 13.263 0.340 -2.919 1.00 0.00 C ATOM 838 HG1 THR A 108 11.497 0.650 -1.173 1.00 0.00 H ATOM 839 H THR A 108 16.376 1.568 -2.163 1.00 0.00 H ATOM 840 N LEU A 109 14.451 -1.487 -0.625 1.00 0.00 N ATOM 841 CA LEU A 109 14.632 -2.927 -0.780 1.00 0.00 C ATOM 842 C LEU A 109 14.423 -3.346 -2.254 1.00 0.00 C ATOM 843 O LEU A 109 14.788 -2.606 -3.169 1.00 0.00 O ATOM 844 CB LEU A 109 13.698 -3.625 0.241 1.00 0.00 C ATOM 845 CG LEU A 109 13.872 -3.281 1.741 1.00 0.00 C ATOM 846 CD1 LEU A 109 15.329 -3.036 2.135 1.00 0.00 C ATOM 847 CD2 LEU A 109 13.040 -2.076 2.193 1.00 0.00 C ATOM 848 H LEU A 109 13.561 -1.175 -0.186 1.00 0.00 H ATOM 849 N ALA A 110 13.841 -4.523 -2.491 1.00 0.00 N ATOM 850 CA ALA A 110 13.605 -5.115 -3.812 1.00 0.00 C ATOM 851 C ALA A 110 14.881 -5.500 -4.603 1.00 0.00 C ATOM 852 O ALA A 110 16.012 -5.187 -4.213 1.00 0.00 O ATOM 853 CB ALA A 110 12.623 -4.233 -4.603 1.00 0.00 C ATOM 854 H ALA A 110 13.526 -5.070 -1.664 1.00 0.00 H ATOM 855 N THR A 111 14.677 -6.215 -5.718 1.00 0.00 N ATOM 856 CA THR A 111 15.708 -6.760 -6.632 1.00 0.00 C ATOM 857 C THR A 111 16.853 -7.479 -5.913 1.00 0.00 C ATOM 858 O THR A 111 16.646 -8.527 -5.282 1.00 0.00 O ATOM 859 CB THR A 111 16.260 -5.713 -7.619 1.00 0.00 C ATOM 860 OG1 THR A 111 17.117 -4.790 -6.977 1.00 0.00 O ATOM 861 CG2 THR A 111 15.164 -4.896 -8.306 1.00 0.00 C ATOM 862 HG1 THR A 111 16.617 -4.316 -6.266 1.00 0.00 H ATOM 863 H THR A 111 13.687 -6.409 -5.969 1.00 0.00 H TER 864 THR A 111 HETATM 865 N UNN A 1 2.571 10.639 -12.590 1.00 -0.36 N HETATM 866 C6 UNN A 1 2.421 11.877 -12.885 1.00 0.13 C HETATM 867 N3 UNN A 1 2.716 12.770 -11.817 1.00 -0.16 N HETATM 868 C5 UNN A 1 2.243 13.977 -11.433 1.00 0.31 C HETATM 869 N2 UNN A 1 1.016 14.398 -11.848 1.00 -0.23 N HETATM 870 C3 UNN A 1 -0.091 13.514 -12.281 1.00 0.06 C HETATM 871 C2 UNN A 1 -1.447 13.912 -11.668 1.00 0.05 C HETATM 872 N1 UNN A 1 -1.731 15.339 -11.849 1.00 -0.28 N HETATM 873 C1 UNN A 1 -0.781 16.280 -11.947 1.00 0.20 C HETATM 874 O1 UNN A 1 -1.131 17.432 -12.131 1.00 -0.39 O HETATM 875 C4 UNN A 1 0.683 15.856 -11.818 1.00 0.12 C HETATM 876 H6 UNN A 1 1.051 16.252 -10.860 1.00 0.08 H HETATM 877 H7 UNN A 1 1.231 16.330 -12.646 1.00 0.08 H HETATM 878 H1 UNN A 1 -2.687 15.627 -11.902 1.00 0.19 H HETATM 879 H2 UNN A 1 -2.242 13.327 -12.153 1.00 0.05 H HETATM 880 H3 UNN A 1 -1.431 13.686 -10.591 1.00 0.05 H HETATM 881 H4 UNN A 1 -0.172 13.564 -13.377 1.00 0.05 H HETATM 882 H5 UNN A 1 0.143 12.483 -11.977 1.00 0.05 H HETATM 883 O5 UNN A 1 2.885 14.672 -10.665 1.00 -0.39 O HETATM 884 C8 UNN A 1 3.430 11.961 -10.816 1.00 0.12 C HETATM 885 C7 UNN A 1 3.131 10.482 -11.224 1.00 0.06 C HETATM 886 CG2 UNN A 1 4.347 9.549 -11.111 1.00 -0.04 C HETATM 887 CD3 UNN A 1 5.406 9.649 -12.020 1.00 -0.07 C HETATM 888 CE3 UNN A 1 6.653 9.112 -11.717 1.00 -0.08 C HETATM 889 CZ2 UNN A 1 6.832 8.413 -10.527 1.00 -0.04 C HETATM 890 CE4 UNN A 1 5.755 8.184 -9.687 1.00 0.08 C HETATM 891 O4 UNN A 1 5.949 7.456 -8.536 1.00 -0.32 O HETATM 892 CM4 UNN A 1 5.249 6.202 -8.373 1.00 0.06 C HETATM 893 H31 UNN A 1 5.517 5.755 -7.404 1.00 0.06 H HETATM 894 H32 UNN A 1 5.533 5.516 -9.184 1.00 0.06 H HETATM 895 H33 UNN A 1 4.164 6.381 -8.406 1.00 0.06 H HETATM 896 CD4 UNN A 1 4.522 8.759 -9.969 1.00 -0.03 C HETATM 897 H17 UNN A 1 3.687 8.594 -9.298 1.00 0.05 H HETATM 898 H16 UNN A 1 7.816 8.047 -10.257 1.00 0.05 H HETATM 899 H15 UNN A 1 7.481 9.237 -12.405 1.00 0.06 H HETATM 900 H14 UNN A 1 5.253 10.150 -12.969 1.00 0.05 H HETATM 901 H8 UNN A 1 2.353 10.072 -10.563 1.00 0.05 H HETATM 902 CG1 UNN A 1 4.931 12.245 -10.674 1.00 -0.01 C HETATM 903 CD1 UNN A 1 5.728 12.687 -11.736 1.00 -0.06 C HETATM 904 CE1 UNN A 1 7.120 12.701 -11.607 1.00 -0.05 C HETATM 905 CZ1 UNN A 1 7.722 12.235 -10.437 1.00 0.03 C HETATM 906 CL UNN A 1 9.444 12.119 -10.340 1.00 -0.08 CL HETATM 907 CE2 UNN A 1 6.933 11.781 -9.382 1.00 -0.05 C HETATM 908 CD2 UNN A 1 5.554 11.816 -9.504 1.00 -0.06 C HETATM 909 H13 UNN A 1 4.942 11.501 -8.666 1.00 0.06 H HETATM 910 H12 UNN A 1 7.394 11.405 -8.476 1.00 0.06 H HETATM 911 H11 UNN A 1 7.734 13.075 -12.418 1.00 0.06 H HETATM 912 H10 UNN A 1 5.266 13.019 -12.659 1.00 0.06 H HETATM 913 H9 UNN A 1 2.979 12.156 -9.832 1.00 0.08 H HETATM 914 CG3 UNN A 1 1.979 12.294 -14.260 1.00 0.06 C HETATM 915 CD5 UNN A 1 1.316 11.332 -15.040 1.00 -0.05 C HETATM 916 CE5 UNN A 1 0.816 11.636 -16.304 1.00 -0.03 C HETATM 917 CZ3 UNN A 1 0.964 12.919 -16.822 1.00 0.09 C HETATM 918 CE6 UNN A 1 1.641 13.875 -16.079 1.00 0.01 C HETATM 919 CD6 UNN A 1 2.176 13.569 -14.827 1.00 0.11 C HETATM 920 O6 UNN A 1 2.896 14.556 -14.187 1.00 -0.31 O HETATM 921 C9 UNN A 1 4.253 14.890 -14.572 1.00 0.08 C HETATM 922 CM2 UNN A 1 4.285 15.702 -15.881 1.00 -0.03 C HETATM 923 H22 UNN A 1 5.328 15.937 -16.141 1.00 0.03 H HETATM 924 H23 UNN A 1 3.721 16.637 -15.746 1.00 0.03 H HETATM 925 H24 UNN A 1 3.829 15.112 -16.690 1.00 0.03 H HETATM 926 CM3 UNN A 1 4.855 15.717 -13.422 1.00 -0.03 C HETATM 927 H25 UNN A 1 5.890 15.994 -13.672 1.00 0.03 H HETATM 928 H26 UNN A 1 4.848 15.120 -12.498 1.00 0.03 H HETATM 929 H27 UNN A 1 4.257 16.628 -13.274 1.00 0.03 H HETATM 930 H21 UNN A 1 4.834 13.966 -14.711 1.00 0.07 H HETATM 931 H20 UNN A 1 1.756 14.876 -16.478 1.00 0.05 H HETATM 932 O3 UNN A 1 0.469 13.289 -18.059 1.00 -0.32 O HETATM 933 CM1 UNN A 1 -0.399 12.437 -18.844 1.00 0.06 C HETATM 934 H28 UNN A 1 -0.659 12.945 -19.784 1.00 0.06 H HETATM 935 H29 UNN A 1 -1.317 12.225 -18.276 1.00 0.06 H HETATM 936 H30 UNN A 1 0.119 11.493 -19.069 1.00 0.06 H HETATM 937 H19 UNN A 1 0.311 10.873 -16.885 1.00 0.05 H HETATM 938 H18 UNN A 1 1.190 10.329 -14.649 1.00 0.06 H CONECT 1 2 12 13 14 CONECT 12 1 CONECT 13 1 CONECT 14 1 CONECT 865 866 885 CONECT 866 865 867 914 CONECT 867 866 868 884 CONECT 868 867 869 883 CONECT 869 868 870 875 CONECT 870 869 871 881 882 CONECT 871 870 872 879 880 CONECT 872 871 873 878 CONECT 873 872 874 875 CONECT 874 873 CONECT 875 869 873 876 877 CONECT 876 875 CONECT 877 875 CONECT 878 872 CONECT 879 871 CONECT 880 871 CONECT 881 870 CONECT 882 870 CONECT 883 868 CONECT 884 867 885 902 913 CONECT 885 865 884 886 901 CONECT 886 885 887 896 CONECT 887 886 888 900 CONECT 888 887 889 899 CONECT 889 888 890 898 CONECT 890 889 891 896 CONECT 891 890 892 CONECT 892 891 893 894 895 CONECT 893 892 CONECT 894 892 CONECT 895 892 CONECT 896 886 890 897 CONECT 897 896 CONECT 898 889 CONECT 899 888 CONECT 900 887 CONECT 901 885 CONECT 902 884 903 908 CONECT 903 902 904 912 CONECT 904 903 905 911 CONECT 905 904 906 907 CONECT 906 905 CONECT 907 905 908 910 CONECT 908 902 907 909 CONECT 909 908 CONECT 910 907 CONECT 911 904 CONECT 912 903 CONECT 913 884 CONECT 914 866 915 919 CONECT 915 914 916 938 CONECT 916 915 917 937 CONECT 917 916 918 932 CONECT 918 917 919 931 CONECT 919 914 918 920 CONECT 920 919 921 CONECT 921 920 922 926 930 CONECT 922 921 923 924 925 CONECT 923 922 CONECT 924 922 CONECT 925 922 CONECT 926 921 927 928 929 CONECT 927 926 CONECT 928 926 CONECT 929 926 CONECT 930 921 CONECT 931 918 CONECT 932 917 933 CONECT 933 932 934 935 936 CONECT 934 933 CONECT 935 933 CONECT 936 933 CONECT 937 916 CONECT 938 915 MASTER 0 0 0 0 0 0 0 0 937 1 78 7 END
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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
2n06
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
MdmX
Ligand Name
44Z
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=12.0uM
Release Year
2016
Protein/NA Sequence
Check fasta file
Primary Reference
(2016) J.Mol.Biol. Vol. 428: pp. 1290-1303
Ligand Properties
Formula
C
3
1
H
3
3
ClN
4
O
5
Molecular Weight
577.071
Exact Mass
576.214
No. of atoms
74
No. of bonds
78
Polar Surface Area
92.7
LOGP Value
4.54 (
Computed with XLOGP3
)
4.88 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 9
No. of Nitrogen and Oxygen Atoms: 9
No. of Rings: 5
Canonical SMILES
COc1ccc(c(c1)OC(C)C)C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(cc1)Cl)c1cccc(c1)OC
InChI String
InChI=1S/C31H33ClN4O5/c1-19(2)41-26-17-24(40-4)12-13-25(26)30-34-28(21-6-5-7-23(16-21)39-3)29(20-8-10-22(32)11-9-20)36(30)31(38)35-15-14-33-27(37)18-35/h5-13,16-17,19,28-29H,14-15,18H2,1-4H3,(H,33,37)/t28-,29+/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):
O15151
Entrez Gene ID
NCBI Entrez Gene ID:
4194
ASD
Information of known allosteric effects of PDB entries
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