Browse entries in the PDBbind-CN Database
HEADER 1JMQ_COMPLEX COMPND 1JMQ_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 46 PHE GLU ILE PRO ASP ASP VAL PRO LEU PRO ALA GLY TRP SEQRES 2 A 46 GLU MET ALA LYS THR SER SER GLY GLN ARG TYR PHE LYS SEQRES 3 A 46 ASN HIS ILE ASP GLN THR THR THR TRP GLN ASP PRO ARG SEQRES 4 A 46 LYS ALA MET LEU SER GLN MET HET GLY A 47 138 ATOM 1 N PHE A 5 -5.218 10.961 4.338 1.00 0.00 N ATOM 2 CA PHE A 5 -4.504 10.324 3.193 1.00 0.00 C ATOM 3 C PHE A 5 -3.051 10.803 3.143 1.00 0.00 C ATOM 4 O PHE A 5 -2.738 11.805 2.530 1.00 0.00 O ATOM 5 CB PHE A 5 -5.264 10.783 1.948 1.00 0.00 C ATOM 6 CG PHE A 5 -5.186 9.711 0.888 1.00 0.00 C ATOM 7 CD1 PHE A 5 -5.907 8.521 1.040 1.00 0.00 C ATOM 8 CD2 PHE A 5 -4.392 9.907 -0.249 1.00 0.00 C ATOM 9 CE1 PHE A 5 -5.834 7.527 0.057 1.00 0.00 C ATOM 10 CE2 PHE A 5 -4.319 8.914 -1.232 1.00 0.00 C ATOM 11 CZ PHE A 5 -5.041 7.724 -1.079 1.00 0.00 C ATOM 12 HA PHE A 5 -4.477 9.238 3.276 1.00 0.00 H ATOM 13 HB2 PHE A 5 -6.307 10.965 2.205 1.00 0.00 H ATOM 14 HB3 PHE A 5 -4.819 11.703 1.569 1.00 0.00 H ATOM 15 HD2 PHE A 5 -3.831 10.834 -0.368 1.00 0.00 H ATOM 16 HE2 PHE A 5 -3.700 9.067 -2.116 1.00 0.00 H ATOM 17 HZ PHE A 5 -4.985 6.951 -1.845 1.00 0.00 H ATOM 18 HE1 PHE A 5 -6.395 6.600 0.176 1.00 0.00 H ATOM 19 HD1 PHE A 5 -6.526 8.368 1.924 1.00 0.00 H ATOM 20 HN3 PHE A 5 -5.204 11.994 4.222 1.00 0.00 H ATOM 21 HN2 PHE A 5 -4.744 10.704 5.227 1.00 0.00 H ATOM 22 HN1 PHE A 5 -6.203 10.627 4.360 1.00 0.00 H ATOM 23 N GLU A 6 -2.160 10.095 3.782 1.00 0.00 N ATOM 24 CA GLU A 6 -0.728 10.511 3.770 1.00 0.00 C ATOM 25 C GLU A 6 0.054 9.683 2.746 1.00 0.00 C ATOM 26 O GLU A 6 1.249 9.501 2.864 1.00 0.00 O ATOM 27 CB GLU A 6 -0.223 10.231 5.185 1.00 0.00 C ATOM 28 CG GLU A 6 -0.351 8.736 5.487 1.00 0.00 C ATOM 29 CD GLU A 6 -1.418 8.521 6.562 1.00 0.00 C ATOM 30 OE1 GLU A 6 -2.452 9.163 6.480 1.00 0.00 O ATOM 31 OE2 GLU A 6 -1.183 7.718 7.450 1.00 0.00 O ATOM 32 HA GLU A 6 -0.604 11.558 3.493 1.00 0.00 H ATOM 33 HB2 GLU A 6 0.822 10.529 5.264 1.00 0.00 H ATOM 34 HB3 GLU A 6 -0.816 10.799 5.902 1.00 0.00 H ATOM 35 HG2 GLU A 6 -0.638 8.205 4.579 1.00 0.00 H ATOM 36 HG3 GLU A 6 0.606 8.354 5.843 1.00 0.00 H ATOM 37 H GLU A 6 -2.449 9.240 4.300 1.00 0.00 H ATOM 38 N ILE A 7 -0.612 9.179 1.743 1.00 0.00 N ATOM 39 CA ILE A 7 0.094 8.362 0.712 1.00 0.00 C ATOM 40 C ILE A 7 0.187 9.150 -0.602 1.00 0.00 C ATOM 41 O ILE A 7 -0.570 8.907 -1.520 1.00 0.00 O ATOM 42 CB ILE A 7 -0.768 7.106 0.525 1.00 0.00 C ATOM 43 CG1 ILE A 7 -1.076 6.480 1.890 1.00 0.00 C ATOM 44 CG2 ILE A 7 -0.014 6.090 -0.338 1.00 0.00 C ATOM 45 CD1 ILE A 7 0.231 6.103 2.590 1.00 0.00 C ATOM 46 HA ILE A 7 1.111 8.109 1.012 1.00 0.00 H ATOM 47 HB ILE A 7 -1.701 7.383 0.034 1.00 0.00 H ATOM 48 HG12 ILE A 7 -1.622 7.197 2.503 1.00 0.00 H ATOM 49 HG13 ILE A 7 -1.684 5.586 1.750 1.00 0.00 H ATOM 50 HD11 ILE A 7 0.776 5.385 1.977 1.00 0.00 H ATOM 51 HD12 ILE A 7 0.838 6.998 2.730 1.00 0.00 H ATOM 52 HD13 ILE A 7 0.007 5.658 3.560 1.00 0.00 H ATOM 53 HG21 ILE A 7 0.201 6.531 -1.311 1.00 0.00 H ATOM 54 HG22 ILE A 7 0.920 5.819 0.154 1.00 0.00 H ATOM 55 HG23 ILE A 7 -0.629 5.199 -0.469 1.00 0.00 H ATOM 56 H ILE A 7 -1.635 9.347 1.662 1.00 0.00 H ATOM 57 N PRO A 8 1.113 10.079 -0.648 1.00 0.00 N ATOM 58 CA PRO A 8 1.291 10.909 -1.866 1.00 0.00 C ATOM 59 C PRO A 8 1.892 10.077 -3.002 1.00 0.00 C ATOM 60 O PRO A 8 2.017 8.873 -2.904 1.00 0.00 O ATOM 61 CB PRO A 8 2.259 12.001 -1.420 1.00 0.00 C ATOM 62 CG PRO A 8 3.008 11.403 -0.271 1.00 0.00 C ATOM 63 CD PRO A 8 2.071 10.441 0.408 1.00 0.00 C ATOM 64 HA PRO A 8 0.353 11.309 -2.250 1.00 0.00 H ATOM 65 HD3 PRO A 8 2.608 9.562 0.764 1.00 0.00 H ATOM 66 HD2 PRO A 8 1.563 10.919 1.246 1.00 0.00 H ATOM 67 HG3 PRO A 8 3.313 12.184 0.425 1.00 0.00 H ATOM 68 HG2 PRO A 8 3.891 10.875 -0.632 1.00 0.00 H ATOM 69 HB2 PRO A 8 2.941 12.263 -2.229 1.00 0.00 H ATOM 70 HB3 PRO A 8 1.715 12.891 -1.103 1.00 0.00 H ATOM 71 N ASP A 9 2.263 10.712 -4.081 1.00 0.00 N ATOM 72 CA ASP A 9 2.852 9.958 -5.224 1.00 0.00 C ATOM 73 C ASP A 9 4.382 10.016 -5.172 1.00 0.00 C ATOM 74 O ASP A 9 5.054 9.764 -6.152 1.00 0.00 O ATOM 75 CB ASP A 9 2.331 10.665 -6.475 1.00 0.00 C ATOM 76 CG ASP A 9 1.122 9.906 -7.023 1.00 0.00 C ATOM 77 OD1 ASP A 9 1.259 8.722 -7.285 1.00 0.00 O ATOM 78 OD2 ASP A 9 0.078 10.521 -7.171 1.00 0.00 O ATOM 79 HA ASP A 9 2.577 8.904 -5.205 1.00 0.00 H ATOM 80 HB2 ASP A 9 2.037 11.683 -6.221 1.00 0.00 H ATOM 81 HB3 ASP A 9 3.116 10.693 -7.231 1.00 0.00 H ATOM 82 H ASP A 9 2.148 11.744 -4.143 1.00 0.00 H ATOM 83 N ASP A 10 4.941 10.343 -4.037 1.00 0.00 N ATOM 84 CA ASP A 10 6.427 10.410 -3.933 1.00 0.00 C ATOM 85 C ASP A 10 7.043 9.091 -4.405 1.00 0.00 C ATOM 86 O ASP A 10 8.169 9.045 -4.860 1.00 0.00 O ATOM 87 CB ASP A 10 6.712 10.635 -2.447 1.00 0.00 C ATOM 88 CG ASP A 10 7.688 11.802 -2.286 1.00 0.00 C ATOM 89 OD1 ASP A 10 7.537 12.778 -3.003 1.00 0.00 O ATOM 90 OD2 ASP A 10 8.569 11.700 -1.449 1.00 0.00 O ATOM 91 HA ASP A 10 6.852 11.201 -4.551 1.00 0.00 H ATOM 92 HB2 ASP A 10 5.781 10.865 -1.929 1.00 0.00 H ATOM 93 HB3 ASP A 10 7.150 9.733 -2.020 1.00 0.00 H ATOM 94 H ASP A 10 4.351 10.556 -3.208 1.00 0.00 H ATOM 95 N VAL A 11 6.307 8.019 -4.304 1.00 0.00 N ATOM 96 CA VAL A 11 6.837 6.699 -4.749 1.00 0.00 C ATOM 97 C VAL A 11 5.684 5.814 -5.237 1.00 0.00 C ATOM 98 O VAL A 11 4.603 5.854 -4.684 1.00 0.00 O ATOM 99 CB VAL A 11 7.492 6.094 -3.507 1.00 0.00 C ATOM 100 CG1 VAL A 11 7.981 4.680 -3.825 1.00 0.00 C ATOM 101 CG2 VAL A 11 8.679 6.961 -3.082 1.00 0.00 C ATOM 102 HA VAL A 11 7.544 6.790 -5.574 1.00 0.00 H ATOM 103 HB VAL A 11 6.764 6.053 -2.697 1.00 0.00 H ATOM 104 HG11 VAL A 11 7.134 4.063 -4.127 1.00 0.00 H ATOM 105 HG12 VAL A 11 8.708 4.722 -4.636 1.00 0.00 H ATOM 106 HG13 VAL A 11 8.448 4.250 -2.939 1.00 0.00 H ATOM 107 HG21 VAL A 11 9.406 7.002 -3.893 1.00 0.00 H ATOM 108 HG22 VAL A 11 8.329 7.968 -2.855 1.00 0.00 H ATOM 109 HG23 VAL A 11 9.145 6.528 -2.197 1.00 0.00 H ATOM 110 H VAL A 11 5.346 8.086 -3.911 1.00 0.00 H ATOM 111 N PRO A 12 5.945 5.041 -6.263 1.00 0.00 N ATOM 112 CA PRO A 12 4.897 4.150 -6.817 1.00 0.00 C ATOM 113 C PRO A 12 4.610 2.993 -5.850 1.00 0.00 C ATOM 114 O PRO A 12 3.776 3.104 -4.975 1.00 0.00 O ATOM 115 CB PRO A 12 5.500 3.659 -8.132 1.00 0.00 C ATOM 116 CG PRO A 12 6.980 3.777 -7.947 1.00 0.00 C ATOM 117 CD PRO A 12 7.215 4.922 -6.996 1.00 0.00 C ATOM 118 HA PRO A 12 3.939 4.647 -6.967 1.00 0.00 H ATOM 119 HD3 PRO A 12 8.036 4.699 -6.315 1.00 0.00 H ATOM 120 HD2 PRO A 12 7.436 5.840 -7.541 1.00 0.00 H ATOM 121 HG3 PRO A 12 7.462 3.979 -8.903 1.00 0.00 H ATOM 122 HG2 PRO A 12 7.380 2.854 -7.528 1.00 0.00 H ATOM 123 HB2 PRO A 12 5.218 2.623 -8.320 1.00 0.00 H ATOM 124 HB3 PRO A 12 5.167 4.281 -8.963 1.00 0.00 H ATOM 125 N LEU A 13 5.290 1.888 -5.996 1.00 0.00 N ATOM 126 CA LEU A 13 5.050 0.732 -5.083 1.00 0.00 C ATOM 127 C LEU A 13 6.348 -0.067 -4.907 1.00 0.00 C ATOM 128 O LEU A 13 7.129 -0.174 -5.832 1.00 0.00 O ATOM 129 CB LEU A 13 3.996 -0.118 -5.796 1.00 0.00 C ATOM 130 CG LEU A 13 2.599 0.398 -5.447 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.554 -0.335 -6.290 1.00 0.00 C ATOM 132 CD2 LEU A 13 2.322 0.143 -3.967 1.00 0.00 C ATOM 133 HA LEU A 13 4.722 1.043 -4.091 1.00 0.00 H ATOM 134 HB2 LEU A 13 4.147 -0.056 -6.874 1.00 0.00 H ATOM 135 HB3 LEU A 13 4.090 -1.156 -5.477 1.00 0.00 H ATOM 136 HG LEU A 13 2.546 1.467 -5.653 1.00 0.00 H ATOM 137 HD21 LEU A 13 2.377 -0.927 -3.768 1.00 0.00 H ATOM 138 HD22 LEU A 13 3.065 0.665 -3.364 1.00 0.00 H ATOM 139 HD23 LEU A 13 1.327 0.510 -3.716 1.00 0.00 H ATOM 140 HD11 LEU A 13 1.752 -0.157 -7.347 1.00 0.00 H ATOM 141 HD12 LEU A 13 1.607 -1.404 -6.084 1.00 0.00 H ATOM 142 HD13 LEU A 13 0.561 0.036 -6.038 1.00 0.00 H ATOM 143 H LEU A 13 6.001 1.813 -6.751 1.00 0.00 H ATOM 144 N PRO A 14 6.547 -0.606 -3.729 1.00 0.00 N ATOM 145 CA PRO A 14 7.772 -1.396 -3.469 1.00 0.00 C ATOM 146 C PRO A 14 7.657 -2.798 -4.082 1.00 0.00 C ATOM 147 O PRO A 14 6.641 -3.161 -4.642 1.00 0.00 O ATOM 148 CB PRO A 14 7.853 -1.448 -1.948 1.00 0.00 C ATOM 149 CG PRO A 14 6.451 -1.249 -1.462 1.00 0.00 C ATOM 150 CD PRO A 14 5.673 -0.537 -2.546 1.00 0.00 C ATOM 151 HA PRO A 14 8.666 -0.960 -3.914 1.00 0.00 H ATOM 152 HD3 PRO A 14 4.726 -1.041 -2.736 1.00 0.00 H ATOM 153 HD2 PRO A 14 5.482 0.499 -2.267 1.00 0.00 H ATOM 154 HG3 PRO A 14 6.457 -0.646 -0.554 1.00 0.00 H ATOM 155 HG2 PRO A 14 5.992 -2.215 -1.252 1.00 0.00 H ATOM 156 HB2 PRO A 14 8.236 -2.414 -1.620 1.00 0.00 H ATOM 157 HB3 PRO A 14 8.502 -0.656 -1.574 1.00 0.00 H ATOM 158 N ALA A 15 8.702 -3.579 -3.999 1.00 0.00 N ATOM 159 CA ALA A 15 8.672 -4.951 -4.594 1.00 0.00 C ATOM 160 C ALA A 15 7.530 -5.787 -4.006 1.00 0.00 C ATOM 161 O ALA A 15 7.272 -5.760 -2.820 1.00 0.00 O ATOM 162 CB ALA A 15 10.024 -5.565 -4.229 1.00 0.00 C ATOM 163 HA ALA A 15 8.504 -4.920 -5.671 1.00 0.00 H ATOM 164 HB1 ALA A 15 10.824 -4.958 -4.653 1.00 0.00 H ATOM 165 HB2 ALA A 15 10.126 -5.597 -3.144 1.00 0.00 H ATOM 166 HB3 ALA A 15 10.082 -6.577 -4.630 1.00 0.00 H ATOM 167 H ALA A 15 9.560 -3.244 -3.516 1.00 0.00 H ATOM 168 N GLY A 16 6.848 -6.537 -4.835 1.00 0.00 N ATOM 169 CA GLY A 16 5.728 -7.384 -4.347 1.00 0.00 C ATOM 170 C GLY A 16 4.766 -6.543 -3.521 1.00 0.00 C ATOM 171 O GLY A 16 4.312 -6.951 -2.472 1.00 0.00 O ATOM 172 HA3 GLY A 16 6.126 -8.190 -3.730 1.00 0.00 H ATOM 173 HA2 GLY A 16 5.197 -7.809 -5.199 1.00 0.00 H ATOM 174 H GLY A 16 7.093 -6.540 -5.846 1.00 0.00 H ATOM 175 N TRP A 17 4.447 -5.374 -3.985 1.00 0.00 N ATOM 176 CA TRP A 17 3.512 -4.518 -3.218 1.00 0.00 C ATOM 177 C TRP A 17 2.632 -3.709 -4.166 1.00 0.00 C ATOM 178 O TRP A 17 2.804 -2.518 -4.331 1.00 0.00 O ATOM 179 CB TRP A 17 4.407 -3.610 -2.389 1.00 0.00 C ATOM 180 CG TRP A 17 4.699 -4.273 -1.083 1.00 0.00 C ATOM 181 CD1 TRP A 17 5.930 -4.598 -0.626 1.00 0.00 C ATOM 182 CD2 TRP A 17 3.757 -4.700 -0.064 1.00 0.00 C ATOM 183 NE1 TRP A 17 5.800 -5.186 0.621 1.00 0.00 N ATOM 184 CE2 TRP A 17 4.476 -5.272 1.010 1.00 0.00 C ATOM 185 CE3 TRP A 17 2.359 -4.641 0.029 1.00 0.00 C ATOM 186 CZ2 TRP A 17 3.826 -5.768 2.141 1.00 0.00 C ATOM 187 CZ3 TRP A 17 1.699 -5.138 1.161 1.00 0.00 C ATOM 188 CH2 TRP A 17 2.430 -5.700 2.217 1.00 0.00 C ATOM 189 HA TRP A 17 2.834 -5.098 -2.592 1.00 0.00 H ATOM 190 HB2 TRP A 17 5.340 -3.429 -2.924 1.00 0.00 H ATOM 191 HB3 TRP A 17 3.901 -2.661 -2.212 1.00 0.00 H ATOM 192 HE1 TRP A 17 6.600 -5.522 1.194 1.00 0.00 H ATOM 193 HD1 TRP A 17 6.869 -4.426 -1.152 1.00 0.00 H ATOM 194 HZ2 TRP A 17 4.400 -6.205 2.958 1.00 0.00 H ATOM 195 HH2 TRP A 17 1.912 -6.083 3.096 1.00 0.00 H ATOM 196 HZ3 TRP A 17 0.612 -5.087 1.221 1.00 0.00 H ATOM 197 HE3 TRP A 17 1.781 -4.205 -0.786 1.00 0.00 H ATOM 198 H TRP A 17 4.844 -5.041 -4.887 1.00 0.00 H ATOM 199 N GLU A 18 1.681 -4.352 -4.777 1.00 0.00 N ATOM 200 CA GLU A 18 0.766 -3.634 -5.704 1.00 0.00 C ATOM 201 C GLU A 18 -0.375 -3.028 -4.910 1.00 0.00 C ATOM 202 O GLU A 18 -0.317 -2.910 -3.704 1.00 0.00 O ATOM 203 CB GLU A 18 0.235 -4.711 -6.652 1.00 0.00 C ATOM 204 CG GLU A 18 0.116 -4.133 -8.064 1.00 0.00 C ATOM 205 CD GLU A 18 0.653 -5.146 -9.076 1.00 0.00 C ATOM 206 OE1 GLU A 18 1.795 -5.550 -8.931 1.00 0.00 O ATOM 207 OE2 GLU A 18 -0.086 -5.500 -9.980 1.00 0.00 O ATOM 208 HA GLU A 18 1.262 -2.828 -6.244 1.00 0.00 H ATOM 209 HB2 GLU A 18 0.922 -5.557 -6.662 1.00 0.00 H ATOM 210 HB3 GLU A 18 -0.745 -5.044 -6.311 1.00 0.00 H ATOM 211 HG2 GLU A 18 -0.930 -3.920 -8.283 1.00 0.00 H ATOM 212 HG3 GLU A 18 0.695 -3.212 -8.130 1.00 0.00 H ATOM 213 H GLU A 18 1.560 -5.372 -4.617 1.00 0.00 H ATOM 214 N MET A 19 -1.411 -2.652 -5.579 1.00 0.00 N ATOM 215 CA MET A 19 -2.579 -2.067 -4.871 1.00 0.00 C ATOM 216 C MET A 19 -3.776 -1.994 -5.802 1.00 0.00 C ATOM 217 O MET A 19 -3.648 -1.773 -6.990 1.00 0.00 O ATOM 218 CB MET A 19 -2.139 -0.682 -4.416 1.00 0.00 C ATOM 219 CG MET A 19 -1.854 0.205 -5.630 1.00 0.00 C ATOM 220 SD MET A 19 -1.830 1.940 -5.115 1.00 0.00 S ATOM 221 CE MET A 19 -0.069 2.240 -5.405 1.00 0.00 C ATOM 222 HA MET A 19 -2.887 -2.674 -4.020 1.00 0.00 H ATOM 223 HB2 MET A 19 -2.930 -0.231 -3.817 1.00 0.00 H ATOM 224 HB3 MET A 19 -1.235 -0.770 -3.814 1.00 0.00 H ATOM 225 HG2 MET A 19 -2.633 0.058 -6.379 1.00 0.00 H ATOM 226 HG3 MET A 19 -0.887 -0.061 -6.056 1.00 0.00 H ATOM 227 HE1 MET A 19 0.520 1.564 -4.786 1.00 0.00 H ATOM 228 HE2 MET A 19 0.160 2.065 -6.456 1.00 0.00 H ATOM 229 HE3 MET A 19 0.170 3.272 -5.147 1.00 0.00 H ATOM 230 H MET A 19 -1.429 -2.758 -6.613 1.00 0.00 H ATOM 231 N ALA A 20 -4.940 -2.203 -5.269 1.00 0.00 N ATOM 232 CA ALA A 20 -6.155 -2.177 -6.113 1.00 0.00 C ATOM 233 C ALA A 20 -7.339 -1.636 -5.314 1.00 0.00 C ATOM 234 O ALA A 20 -7.281 -1.509 -4.107 1.00 0.00 O ATOM 235 CB ALA A 20 -6.369 -3.641 -6.483 1.00 0.00 C ATOM 236 HA ALA A 20 -6.058 -1.535 -6.989 1.00 0.00 H ATOM 237 HB1 ALA A 20 -5.497 -4.009 -7.024 1.00 0.00 H ATOM 238 HB2 ALA A 20 -6.509 -4.227 -5.575 1.00 0.00 H ATOM 239 HB3 ALA A 20 -7.254 -3.729 -7.114 1.00 0.00 H ATOM 240 H ALA A 20 -5.019 -2.389 -4.249 1.00 0.00 H ATOM 241 N LYS A 21 -8.413 -1.315 -5.977 1.00 0.00 N ATOM 242 CA LYS A 21 -9.598 -0.782 -5.253 1.00 0.00 C ATOM 243 C LYS A 21 -10.611 -1.899 -5.005 1.00 0.00 C ATOM 244 O LYS A 21 -10.698 -2.851 -5.755 1.00 0.00 O ATOM 245 CB LYS A 21 -10.186 0.282 -6.180 1.00 0.00 C ATOM 246 CG LYS A 21 -10.544 -0.353 -7.525 1.00 0.00 C ATOM 247 CD LYS A 21 -11.630 0.479 -8.210 1.00 0.00 C ATOM 248 CE LYS A 21 -10.975 1.544 -9.092 1.00 0.00 C ATOM 249 NZ LYS A 21 -11.758 2.786 -8.835 1.00 0.00 N ATOM 250 HA LYS A 21 -9.335 -0.370 -4.279 1.00 0.00 H ATOM 251 HB2 LYS A 21 -11.083 0.703 -5.727 1.00 0.00 H ATOM 252 HB3 LYS A 21 -9.453 1.074 -6.336 1.00 0.00 H ATOM 253 HG2 LYS A 21 -9.658 -0.386 -8.159 1.00 0.00 H ATOM 254 HG3 LYS A 21 -10.911 -1.366 -7.362 1.00 0.00 H ATOM 255 HD2 LYS A 21 -12.252 -0.171 -8.825 1.00 0.00 H ATOM 256 HD3 LYS A 21 -12.249 0.963 -7.454 1.00 0.00 H ATOM 257 HE2 LYS A 21 -11.035 1.262 -10.143 1.00 0.00 H ATOM 258 HE3 LYS A 21 -9.930 1.684 -8.814 1.00 0.00 H ATOM 259 HZ1 LYS A 21 -12.752 2.628 -9.095 1.00 0.00 H ATOM 260 HZ2 LYS A 21 -11.697 3.030 -7.826 1.00 0.00 H ATOM 261 HZ3 LYS A 21 -11.369 3.564 -9.405 1.00 0.00 H ATOM 262 H LYS A 21 -8.442 -1.431 -7.010 1.00 0.00 H ATOM 263 N THR A 22 -11.377 -1.789 -3.957 1.00 0.00 N ATOM 264 CA THR A 22 -12.385 -2.844 -3.657 1.00 0.00 C ATOM 265 C THR A 22 -13.741 -2.463 -4.255 1.00 0.00 C ATOM 266 O THR A 22 -13.823 -1.731 -5.221 1.00 0.00 O ATOM 267 CB THR A 22 -12.462 -2.898 -2.130 1.00 0.00 C ATOM 268 OG1 THR A 22 -12.993 -1.675 -1.640 1.00 0.00 O ATOM 269 CG2 THR A 22 -11.063 -3.119 -1.552 1.00 0.00 C ATOM 270 HA THR A 22 -12.113 -3.810 -4.082 1.00 0.00 H ATOM 271 HB THR A 22 -13.109 -3.721 -1.828 1.00 0.00 H ATOM 272 HG1 THR A 22 -13.043 -1.710 -0.652 1.00 0.00 H ATOM 273 HG23 THR A 22 -10.659 -4.058 -1.930 1.00 0.00 H ATOM 274 HG21 THR A 22 -10.414 -2.296 -1.851 1.00 0.00 H ATOM 275 HG22 THR A 22 -11.123 -3.160 -0.464 1.00 0.00 H ATOM 276 H THR A 22 -11.285 -0.965 -3.330 1.00 0.00 H ATOM 277 N SER A 23 -14.802 -2.963 -3.688 1.00 0.00 N ATOM 278 CA SER A 23 -16.164 -2.647 -4.215 1.00 0.00 C ATOM 279 C SER A 23 -16.324 -1.142 -4.475 1.00 0.00 C ATOM 280 O SER A 23 -17.111 -0.731 -5.304 1.00 0.00 O ATOM 281 CB SER A 23 -17.125 -3.101 -3.116 1.00 0.00 C ATOM 282 OG SER A 23 -18.460 -2.815 -3.506 1.00 0.00 O ATOM 283 HA SER A 23 -16.353 -3.144 -5.166 1.00 0.00 H ATOM 284 HB2 SER A 23 -16.895 -2.572 -2.191 1.00 0.00 H ATOM 285 HB3 SER A 23 -17.015 -4.174 -2.957 1.00 0.00 H ATOM 286 HG SER A 23 -18.559 -1.840 -3.650 1.00 0.00 H ATOM 287 H SER A 23 -14.700 -3.587 -2.862 1.00 0.00 H ATOM 288 N SER A 24 -15.589 -0.318 -3.778 1.00 0.00 N ATOM 289 CA SER A 24 -15.715 1.153 -3.998 1.00 0.00 C ATOM 290 C SER A 24 -14.361 1.751 -4.389 1.00 0.00 C ATOM 291 O SER A 24 -14.080 1.967 -5.551 1.00 0.00 O ATOM 292 CB SER A 24 -16.186 1.715 -2.656 1.00 0.00 C ATOM 293 OG SER A 24 -17.603 1.661 -2.590 1.00 0.00 O ATOM 294 HA SER A 24 -16.408 1.391 -4.805 1.00 0.00 H ATOM 295 HB2 SER A 24 -15.857 2.750 -2.560 1.00 0.00 H ATOM 296 HB3 SER A 24 -15.762 1.123 -1.845 1.00 0.00 H ATOM 297 HG SER A 24 -17.906 2.025 -1.721 1.00 0.00 H ATOM 298 H SER A 24 -14.919 -0.685 -3.073 1.00 0.00 H ATOM 299 N GLY A 25 -13.519 2.019 -3.428 1.00 0.00 N ATOM 300 CA GLY A 25 -12.184 2.600 -3.748 1.00 0.00 C ATOM 301 C GLY A 25 -11.239 2.387 -2.568 1.00 0.00 C ATOM 302 O GLY A 25 -10.302 3.135 -2.373 1.00 0.00 O ATOM 303 HA3 GLY A 25 -12.289 3.668 -3.941 1.00 0.00 H ATOM 304 HA2 GLY A 25 -11.777 2.110 -4.633 1.00 0.00 H ATOM 305 H GLY A 25 -13.780 1.827 -2.440 1.00 0.00 H ATOM 306 N GLN A 26 -11.470 1.371 -1.783 1.00 0.00 N ATOM 307 CA GLN A 26 -10.572 1.112 -0.624 1.00 0.00 C ATOM 308 C GLN A 26 -9.186 0.725 -1.138 1.00 0.00 C ATOM 309 O GLN A 26 -8.825 -0.435 -1.177 1.00 0.00 O ATOM 310 CB GLN A 26 -11.217 -0.052 0.127 1.00 0.00 C ATOM 311 CG GLN A 26 -12.643 0.329 0.531 1.00 0.00 C ATOM 312 CD GLN A 26 -13.190 -0.710 1.511 1.00 0.00 C ATOM 313 OE1 GLN A 26 -12.441 -1.475 2.085 1.00 0.00 O ATOM 314 NE2 GLN A 26 -14.475 -0.770 1.729 1.00 0.00 N ATOM 315 HA GLN A 26 -10.450 1.982 0.021 1.00 0.00 H ATOM 316 HB2 GLN A 26 -11.244 -0.930 -0.518 1.00 0.00 H ATOM 317 HB3 GLN A 26 -10.634 -0.276 1.020 1.00 0.00 H ATOM 318 HG2 GLN A 26 -12.636 1.310 1.007 1.00 0.00 H ATOM 319 HG3 GLN A 26 -13.276 0.361 -0.356 1.00 0.00 H ATOM 320 HE22 GLN A 26 -15.117 -0.115 1.238 1.00 0.00 H ATOM 321 HE21 GLN A 26 -14.857 -1.472 2.394 1.00 0.00 H ATOM 322 H GLN A 26 -12.279 0.744 -1.966 1.00 0.00 H ATOM 323 N ARG A 27 -8.415 1.690 -1.554 1.00 0.00 N ATOM 324 CA ARG A 27 -7.059 1.390 -2.092 1.00 0.00 C ATOM 325 C ARG A 27 -6.279 0.478 -1.150 1.00 0.00 C ATOM 326 O ARG A 27 -5.659 0.929 -0.207 1.00 0.00 O ATOM 327 CB ARG A 27 -6.363 2.743 -2.207 1.00 0.00 C ATOM 328 CG ARG A 27 -5.800 2.897 -3.617 1.00 0.00 C ATOM 329 CD ARG A 27 -4.601 3.844 -3.586 1.00 0.00 C ATOM 330 NE ARG A 27 -5.061 5.070 -4.303 1.00 0.00 N ATOM 331 CZ ARG A 27 -4.210 6.007 -4.651 1.00 0.00 C ATOM 332 NH1 ARG A 27 -2.933 5.896 -4.379 1.00 0.00 N ATOM 333 NH2 ARG A 27 -4.643 7.067 -5.278 1.00 0.00 N ATOM 334 HA ARG A 27 -7.119 0.871 -3.048 1.00 0.00 H ATOM 335 HB2 ARG A 27 -7.080 3.540 -2.011 1.00 0.00 H ATOM 336 HB3 ARG A 27 -5.551 2.799 -1.482 1.00 0.00 H ATOM 337 HG2 ARG A 27 -5.485 1.923 -3.991 1.00 0.00 H ATOM 338 HG3 ARG A 27 -6.569 3.305 -4.273 1.00 0.00 H ATOM 339 HD2 ARG A 27 -3.747 3.399 -4.096 1.00 0.00 H ATOM 340 HD3 ARG A 27 -4.326 4.081 -2.558 1.00 0.00 H ATOM 341 HE ARG A 27 -6.070 5.183 -4.530 1.00 0.00 H ATOM 342 HH12 ARG A 27 -2.274 6.649 -4.663 1.00 0.00 H ATOM 343 HH11 ARG A 27 -2.579 5.055 -3.880 1.00 0.00 H ATOM 344 HH22 ARG A 27 -3.976 7.814 -5.558 1.00 0.00 H ATOM 345 HH21 ARG A 27 -5.655 7.164 -5.498 1.00 0.00 H ATOM 346 H ARG A 27 -8.748 2.674 -1.510 1.00 0.00 H ATOM 347 N TYR A 28 -6.276 -0.798 -1.413 1.00 0.00 N ATOM 348 CA TYR A 28 -5.500 -1.720 -0.544 1.00 0.00 C ATOM 349 C TYR A 28 -4.267 -2.192 -1.298 1.00 0.00 C ATOM 350 O TYR A 28 -4.340 -2.609 -2.437 1.00 0.00 O ATOM 351 CB TYR A 28 -6.431 -2.882 -0.208 1.00 0.00 C ATOM 352 CG TYR A 28 -6.776 -3.688 -1.440 1.00 0.00 C ATOM 353 CD1 TYR A 28 -5.970 -4.765 -1.827 1.00 0.00 C ATOM 354 CD2 TYR A 28 -7.935 -3.391 -2.162 1.00 0.00 C ATOM 355 CE1 TYR A 28 -6.324 -5.539 -2.937 1.00 0.00 C ATOM 356 CE2 TYR A 28 -8.291 -4.168 -3.268 1.00 0.00 C ATOM 357 CZ TYR A 28 -7.487 -5.243 -3.655 1.00 0.00 C ATOM 358 OH TYR A 28 -7.838 -6.011 -4.747 1.00 0.00 O ATOM 359 HA TYR A 28 -5.158 -1.240 0.373 1.00 0.00 H ATOM 360 HB3 TYR A 28 -7.349 -2.487 0.226 1.00 0.00 H ATOM 361 HB2 TYR A 28 -5.940 -3.533 0.515 1.00 0.00 H ATOM 362 HD2 TYR A 28 -8.563 -2.552 -1.862 1.00 0.00 H ATOM 363 HE2 TYR A 28 -9.196 -3.935 -3.829 1.00 0.00 H ATOM 364 HE1 TYR A 28 -5.693 -6.374 -3.243 1.00 0.00 H ATOM 365 HD1 TYR A 28 -5.067 -5.000 -1.264 1.00 0.00 H ATOM 366 HH TYR A 28 -7.163 -6.723 -4.878 1.00 0.00 H ATOM 367 H TYR A 28 -6.812 -1.168 -2.224 1.00 0.00 H ATOM 368 N PHE A 29 -3.128 -2.095 -0.684 1.00 0.00 N ATOM 369 CA PHE A 29 -1.880 -2.501 -1.375 1.00 0.00 C ATOM 370 C PHE A 29 -1.693 -4.013 -1.329 1.00 0.00 C ATOM 371 O PHE A 29 -1.534 -4.613 -0.286 1.00 0.00 O ATOM 372 CB PHE A 29 -0.772 -1.761 -0.628 1.00 0.00 C ATOM 373 CG PHE A 29 -0.953 -0.280 -0.867 1.00 0.00 C ATOM 374 CD1 PHE A 29 -1.836 0.458 -0.070 1.00 0.00 C ATOM 375 CD2 PHE A 29 -0.258 0.351 -1.903 1.00 0.00 C ATOM 376 CE1 PHE A 29 -2.019 1.821 -0.308 1.00 0.00 C ATOM 377 CE2 PHE A 29 -0.444 1.714 -2.144 1.00 0.00 C ATOM 378 CZ PHE A 29 -1.325 2.450 -1.347 1.00 0.00 C ATOM 379 HA PHE A 29 -1.887 -2.249 -2.436 1.00 0.00 H ATOM 380 HB2 PHE A 29 -0.839 -1.974 0.439 1.00 0.00 H ATOM 381 HB3 PHE A 29 0.202 -2.079 -1.001 1.00 0.00 H ATOM 382 HD2 PHE A 29 0.431 -0.222 -2.524 1.00 0.00 H ATOM 383 HE2 PHE A 29 0.098 2.204 -2.953 1.00 0.00 H ATOM 384 HZ PHE A 29 -1.471 3.514 -1.535 1.00 0.00 H ATOM 385 HE1 PHE A 29 -2.703 2.396 0.316 1.00 0.00 H ATOM 386 HD1 PHE A 29 -2.381 -0.032 0.737 1.00 0.00 H ATOM 387 H PHE A 29 -3.090 -1.733 0.290 1.00 0.00 H ATOM 388 N LYS A 30 -1.711 -4.621 -2.476 1.00 0.00 N ATOM 389 CA LYS A 30 -1.537 -6.088 -2.570 1.00 0.00 C ATOM 390 C LYS A 30 -0.073 -6.452 -2.350 1.00 0.00 C ATOM 391 O LYS A 30 0.825 -5.743 -2.760 1.00 0.00 O ATOM 392 CB LYS A 30 -1.964 -6.414 -3.995 1.00 0.00 C ATOM 393 CG LYS A 30 -3.459 -6.187 -4.138 1.00 0.00 C ATOM 394 CD LYS A 30 -4.118 -7.457 -4.686 1.00 0.00 C ATOM 395 CE LYS A 30 -5.011 -7.095 -5.874 1.00 0.00 C ATOM 396 NZ LYS A 30 -4.173 -7.363 -7.077 1.00 0.00 N ATOM 397 HA LYS A 30 -2.112 -6.638 -1.826 1.00 0.00 H ATOM 398 HB2 LYS A 30 -1.430 -5.768 -4.692 1.00 0.00 H ATOM 399 HB3 LYS A 30 -1.731 -7.456 -4.215 1.00 0.00 H ATOM 400 HG2 LYS A 30 -3.885 -5.947 -3.164 1.00 0.00 H ATOM 401 HG3 LYS A 30 -3.637 -5.359 -4.825 1.00 0.00 H ATOM 402 HD2 LYS A 30 -3.347 -8.156 -5.010 1.00 0.00 H ATOM 403 HD3 LYS A 30 -4.721 -7.920 -3.905 1.00 0.00 H ATOM 404 HE2 LYS A 30 -5.298 -6.044 -5.832 1.00 0.00 H ATOM 405 HE3 LYS A 30 -5.907 -7.715 -5.884 1.00 0.00 H ATOM 406 HZ1 LYS A 30 -3.319 -6.771 -7.042 1.00 0.00 H ATOM 407 HZ2 LYS A 30 -3.900 -8.366 -7.091 1.00 0.00 H ATOM 408 HZ3 LYS A 30 -4.717 -7.138 -7.934 1.00 0.00 H ATOM 409 H LYS A 30 -1.850 -4.067 -3.345 1.00 0.00 H ATOM 410 N ASN A 31 0.169 -7.549 -1.703 1.00 0.00 N ATOM 411 CA ASN A 31 1.574 -7.967 -1.443 1.00 0.00 C ATOM 412 C ASN A 31 1.884 -9.272 -2.176 1.00 0.00 C ATOM 413 O ASN A 31 1.314 -10.303 -1.882 1.00 0.00 O ATOM 414 CB ASN A 31 1.637 -8.178 0.071 1.00 0.00 C ATOM 415 CG ASN A 31 3.089 -8.099 0.539 1.00 0.00 C ATOM 416 OD1 ASN A 31 3.939 -7.603 -0.170 1.00 0.00 O ATOM 417 ND2 ASN A 31 3.411 -8.570 1.712 1.00 0.00 N ATOM 418 HA ASN A 31 2.299 -7.231 -1.790 1.00 0.00 H ATOM 419 HB2 ASN A 31 1.052 -7.405 0.570 1.00 0.00 H ATOM 420 HB3 ASN A 31 1.229 -9.158 0.318 1.00 0.00 H ATOM 421 HD22 ASN A 31 2.682 -8.995 2.320 1.00 0.00 H ATOM 422 HD21 ASN A 31 4.397 -8.520 2.040 1.00 0.00 H ATOM 423 H ASN A 31 -0.619 -8.138 -1.365 1.00 0.00 H ATOM 424 N HIS A 32 2.789 -9.246 -3.120 1.00 0.00 N ATOM 425 CA HIS A 32 3.125 -10.504 -3.841 1.00 0.00 C ATOM 426 C HIS A 32 4.338 -11.151 -3.172 1.00 0.00 C ATOM 427 O HIS A 32 4.479 -12.358 -3.150 1.00 0.00 O ATOM 428 CB HIS A 32 3.423 -10.084 -5.281 1.00 0.00 C ATOM 429 CG HIS A 32 2.233 -9.342 -5.833 1.00 0.00 C ATOM 430 ND1 HIS A 32 1.126 -10.002 -6.346 1.00 0.00 N ATOM 431 CD2 HIS A 32 1.952 -8.001 -5.943 1.00 0.00 C ATOM 432 CE1 HIS A 32 0.239 -9.066 -6.735 1.00 0.00 C ATOM 433 NE2 HIS A 32 0.694 -7.831 -6.512 1.00 0.00 N ATOM 434 HA HIS A 32 2.320 -11.239 -3.820 1.00 0.00 H ATOM 435 HB2 HIS A 32 4.299 -9.435 -5.299 1.00 0.00 H ATOM 436 HB3 HIS A 32 3.616 -10.969 -5.888 1.00 0.00 H ATOM 437 HD2 HIS A 32 2.614 -7.193 -5.632 1.00 0.00 H ATOM 438 HE1 HIS A 32 -0.732 -9.290 -7.178 1.00 0.00 H ATOM 439 H HIS A 32 3.269 -8.356 -3.364 1.00 0.00 H ATOM 440 N ILE A 33 5.196 -10.356 -2.589 1.00 0.00 N ATOM 441 CA ILE A 33 6.377 -10.934 -1.878 1.00 0.00 C ATOM 442 C ILE A 33 5.869 -11.783 -0.711 1.00 0.00 C ATOM 443 O ILE A 33 6.504 -12.728 -0.287 1.00 0.00 O ATOM 444 CB ILE A 33 7.211 -9.748 -1.359 1.00 0.00 C ATOM 445 CG1 ILE A 33 6.307 -8.708 -0.681 1.00 0.00 C ATOM 446 CG2 ILE A 33 7.961 -9.096 -2.520 1.00 0.00 C ATOM 447 CD1 ILE A 33 7.142 -7.854 0.273 1.00 0.00 C ATOM 448 HA ILE A 33 6.983 -11.563 -2.530 1.00 0.00 H ATOM 449 HB ILE A 33 7.926 -10.121 -0.626 1.00 0.00 H ATOM 450 HG12 ILE A 33 5.854 -8.069 -1.440 1.00 0.00 H ATOM 451 HG13 ILE A 33 5.522 -9.217 -0.121 1.00 0.00 H ATOM 452 HD11 ILE A 33 7.593 -8.494 1.031 1.00 0.00 H ATOM 453 HD12 ILE A 33 7.926 -7.345 -0.288 1.00 0.00 H ATOM 454 HD13 ILE A 33 6.500 -7.116 0.754 1.00 0.00 H ATOM 455 HG21 ILE A 33 8.623 -9.829 -2.981 1.00 0.00 H ATOM 456 HG22 ILE A 33 7.244 -8.738 -3.259 1.00 0.00 H ATOM 457 HG23 ILE A 33 8.549 -8.258 -2.146 1.00 0.00 H ATOM 458 H ILE A 33 5.058 -9.326 -2.620 1.00 0.00 H ATOM 459 N ASP A 34 4.713 -11.450 -0.200 1.00 0.00 N ATOM 460 CA ASP A 34 4.131 -12.229 0.930 1.00 0.00 C ATOM 461 C ASP A 34 2.710 -12.704 0.580 1.00 0.00 C ATOM 462 O ASP A 34 2.077 -13.404 1.345 1.00 0.00 O ATOM 463 CB ASP A 34 4.095 -11.252 2.106 1.00 0.00 C ATOM 464 CG ASP A 34 4.548 -11.969 3.379 1.00 0.00 C ATOM 465 OD1 ASP A 34 3.802 -12.805 3.862 1.00 0.00 O ATOM 466 OD2 ASP A 34 5.633 -11.670 3.849 1.00 0.00 O ATOM 467 HA ASP A 34 4.714 -13.122 1.157 1.00 0.00 H ATOM 468 HB2 ASP A 34 4.762 -10.414 1.903 1.00 0.00 H ATOM 469 HB3 ASP A 34 3.079 -10.881 2.240 1.00 0.00 H ATOM 470 H ASP A 34 4.195 -10.635 -0.585 1.00 0.00 H ATOM 471 N GLN A 35 2.203 -12.332 -0.572 1.00 0.00 N ATOM 472 CA GLN A 35 0.828 -12.766 -0.971 1.00 0.00 C ATOM 473 C GLN A 35 -0.207 -12.316 0.065 1.00 0.00 C ATOM 474 O GLN A 35 -0.602 -13.074 0.927 1.00 0.00 O ATOM 475 CB GLN A 35 0.890 -14.294 -1.037 1.00 0.00 C ATOM 476 CG GLN A 35 0.498 -14.761 -2.440 1.00 0.00 C ATOM 477 CD GLN A 35 1.416 -15.907 -2.871 1.00 0.00 C ATOM 478 OE1 GLN A 35 1.194 -17.046 -2.512 1.00 0.00 O ATOM 479 NE2 GLN A 35 2.444 -15.651 -3.633 1.00 0.00 N ATOM 480 HA GLN A 35 0.528 -12.328 -1.923 1.00 0.00 H ATOM 481 HB2 GLN A 35 1.904 -14.627 -0.813 1.00 0.00 H ATOM 482 HB3 GLN A 35 0.200 -14.718 -0.307 1.00 0.00 H ATOM 483 HG2 GLN A 35 -0.536 -15.106 -2.433 1.00 0.00 H ATOM 484 HG3 GLN A 35 0.598 -13.932 -3.140 1.00 0.00 H ATOM 485 HE22 GLN A 35 2.634 -14.676 -3.940 1.00 0.00 H ATOM 486 HE21 GLN A 35 3.074 -16.422 -3.933 1.00 0.00 H ATOM 487 H GLN A 35 2.761 -11.731 -1.212 1.00 0.00 H ATOM 488 N THR A 36 -0.656 -11.089 -0.019 1.00 0.00 N ATOM 489 CA THR A 36 -1.676 -10.596 0.961 1.00 0.00 C ATOM 490 C THR A 36 -2.057 -9.141 0.659 1.00 0.00 C ATOM 491 O THR A 36 -1.218 -8.321 0.342 1.00 0.00 O ATOM 492 CB THR A 36 -1.016 -10.689 2.347 1.00 0.00 C ATOM 493 OG1 THR A 36 0.393 -10.837 2.213 1.00 0.00 O ATOM 494 CG2 THR A 36 -1.586 -11.888 3.106 1.00 0.00 C ATOM 495 HA THR A 36 -2.589 -11.188 0.908 1.00 0.00 H ATOM 496 HB THR A 36 -1.224 -9.773 2.899 1.00 0.00 H ATOM 497 HG1 THR A 36 0.590 -11.663 1.704 1.00 0.00 H ATOM 498 HG23 THR A 36 -2.665 -11.773 3.207 1.00 0.00 H ATOM 499 HG21 THR A 36 -1.367 -12.803 2.555 1.00 0.00 H ATOM 500 HG22 THR A 36 -1.130 -11.940 4.095 1.00 0.00 H ATOM 501 H THR A 36 -0.304 -10.457 -0.766 1.00 0.00 H ATOM 502 N THR A 37 -3.318 -8.815 0.767 1.00 0.00 N ATOM 503 CA THR A 37 -3.761 -7.413 0.501 1.00 0.00 C ATOM 504 C THR A 37 -3.863 -6.648 1.825 1.00 0.00 C ATOM 505 O THR A 37 -4.425 -7.133 2.787 1.00 0.00 O ATOM 506 CB THR A 37 -5.138 -7.549 -0.159 1.00 0.00 C ATOM 507 OG1 THR A 37 -5.991 -8.325 0.675 1.00 0.00 O ATOM 508 CG2 THR A 37 -4.984 -8.230 -1.519 1.00 0.00 C ATOM 509 HA THR A 37 -3.066 -6.864 -0.135 1.00 0.00 H ATOM 510 HB THR A 37 -5.576 -6.561 -0.298 1.00 0.00 H ATOM 511 HG1 THR A 37 -6.879 -8.412 0.247 1.00 0.00 H ATOM 512 HG23 THR A 37 -4.330 -7.631 -2.152 1.00 0.00 H ATOM 513 HG21 THR A 37 -4.550 -9.220 -1.381 1.00 0.00 H ATOM 514 HG22 THR A 37 -5.962 -8.323 -1.990 1.00 0.00 H ATOM 515 H THR A 37 -4.017 -9.535 1.040 1.00 0.00 H ATOM 516 N THR A 38 -3.315 -5.463 1.891 1.00 0.00 N ATOM 517 CA THR A 38 -3.377 -4.692 3.168 1.00 0.00 C ATOM 518 C THR A 38 -3.896 -3.269 2.931 1.00 0.00 C ATOM 519 O THR A 38 -3.724 -2.700 1.870 1.00 0.00 O ATOM 520 CB THR A 38 -1.930 -4.659 3.681 1.00 0.00 C ATOM 521 OG1 THR A 38 -1.913 -4.138 5.003 1.00 0.00 O ATOM 522 CG2 THR A 38 -1.066 -3.774 2.772 1.00 0.00 C ATOM 523 HA THR A 38 -4.060 -5.150 3.883 1.00 0.00 H ATOM 524 HB THR A 38 -1.526 -5.671 3.677 1.00 0.00 H ATOM 525 HG1 THR A 38 -0.981 -4.116 5.336 1.00 0.00 H ATOM 526 HG23 THR A 38 -1.079 -4.174 1.758 1.00 0.00 H ATOM 527 HG21 THR A 38 -1.465 -2.760 2.769 1.00 0.00 H ATOM 528 HG22 THR A 38 -0.042 -3.762 3.146 1.00 0.00 H ATOM 529 H THR A 38 -2.839 -5.060 1.059 1.00 0.00 H ATOM 530 N TRP A 39 -4.511 -2.686 3.924 1.00 0.00 N ATOM 531 CA TRP A 39 -5.020 -1.298 3.776 1.00 0.00 C ATOM 532 C TRP A 39 -3.851 -0.316 3.861 1.00 0.00 C ATOM 533 O TRP A 39 -3.751 0.621 3.093 1.00 0.00 O ATOM 534 CB TRP A 39 -5.970 -1.093 4.957 1.00 0.00 C ATOM 535 CG TRP A 39 -7.102 -2.069 4.883 1.00 0.00 C ATOM 536 CD1 TRP A 39 -7.443 -2.940 5.863 1.00 0.00 C ATOM 537 CD2 TRP A 39 -8.048 -2.287 3.797 1.00 0.00 C ATOM 538 NE1 TRP A 39 -8.541 -3.671 5.450 1.00 0.00 N ATOM 539 CE2 TRP A 39 -8.950 -3.307 4.183 1.00 0.00 C ATOM 540 CE3 TRP A 39 -8.211 -1.705 2.528 1.00 0.00 C ATOM 541 CZ2 TRP A 39 -9.977 -3.732 3.341 1.00 0.00 C ATOM 542 CZ3 TRP A 39 -9.243 -2.133 1.678 1.00 0.00 C ATOM 543 CH2 TRP A 39 -10.124 -3.144 2.085 1.00 0.00 C ATOM 544 HA TRP A 39 -5.520 -1.135 2.821 1.00 0.00 H ATOM 545 HB2 TRP A 39 -5.425 -1.243 5.889 1.00 0.00 H ATOM 546 HB3 TRP A 39 -6.366 -0.078 4.929 1.00 0.00 H ATOM 547 HE1 TRP A 39 -9.003 -4.405 6.024 1.00 0.00 H ATOM 548 HD1 TRP A 39 -6.934 -3.047 6.821 1.00 0.00 H ATOM 549 HZ2 TRP A 39 -10.660 -4.518 3.662 1.00 0.00 H ATOM 550 HH2 TRP A 39 -10.924 -3.471 1.420 1.00 0.00 H ATOM 551 HZ3 TRP A 39 -9.360 -1.676 0.695 1.00 0.00 H ATOM 552 HE3 TRP A 39 -7.532 -0.917 2.202 1.00 0.00 H ATOM 553 H TRP A 39 -4.645 -3.195 4.821 1.00 0.00 H ATOM 554 N GLN A 40 -2.963 -0.529 4.795 1.00 0.00 N ATOM 555 CA GLN A 40 -1.793 0.382 4.941 1.00 0.00 C ATOM 556 C GLN A 40 -0.975 0.402 3.651 1.00 0.00 C ATOM 557 O GLN A 40 -1.275 -0.292 2.700 1.00 0.00 O ATOM 558 CB GLN A 40 -0.972 -0.208 6.087 1.00 0.00 C ATOM 559 CG GLN A 40 -1.754 -0.076 7.395 1.00 0.00 C ATOM 560 CD GLN A 40 -1.088 -0.929 8.476 1.00 0.00 C ATOM 561 OE1 GLN A 40 -0.835 -0.459 9.568 1.00 0.00 O ATOM 562 NE2 GLN A 40 -0.791 -2.173 8.217 1.00 0.00 N ATOM 563 HA GLN A 40 -2.093 1.410 5.142 1.00 0.00 H ATOM 564 HB2 GLN A 40 -0.773 -1.261 5.887 1.00 0.00 H ATOM 565 HB3 GLN A 40 -0.028 0.330 6.172 1.00 0.00 H ATOM 566 HG2 GLN A 40 -1.763 0.968 7.710 1.00 0.00 H ATOM 567 HG3 GLN A 40 -2.778 -0.417 7.242 1.00 0.00 H ATOM 568 HE22 GLN A 40 -1.007 -2.576 7.283 1.00 0.00 H ATOM 569 HE21 GLN A 40 -0.338 -2.762 8.945 1.00 0.00 H ATOM 570 H GLN A 40 -3.073 -1.338 5.439 1.00 0.00 H ATOM 571 N ASP A 41 0.054 1.197 3.612 1.00 0.00 N ATOM 572 CA ASP A 41 0.895 1.272 2.384 1.00 0.00 C ATOM 573 C ASP A 41 2.290 0.695 2.662 1.00 0.00 C ATOM 574 O ASP A 41 2.857 0.940 3.708 1.00 0.00 O ATOM 575 CB ASP A 41 0.985 2.763 2.059 1.00 0.00 C ATOM 576 CG ASP A 41 -0.425 3.343 1.931 1.00 0.00 C ATOM 577 OD1 ASP A 41 -1.160 3.290 2.904 1.00 0.00 O ATOM 578 OD2 ASP A 41 -0.745 3.836 0.865 1.00 0.00 O ATOM 579 HA ASP A 41 0.474 0.699 1.557 1.00 0.00 H ATOM 580 HB2 ASP A 41 1.519 3.278 2.858 1.00 0.00 H ATOM 581 HB3 ASP A 41 1.521 2.899 1.119 1.00 0.00 H ATOM 582 H ASP A 41 0.290 1.781 4.439 1.00 0.00 H ATOM 583 N PRO A 42 2.803 -0.059 1.718 1.00 0.00 N ATOM 584 CA PRO A 42 4.141 -0.669 1.886 1.00 0.00 C ATOM 585 C PRO A 42 5.256 0.338 1.567 1.00 0.00 C ATOM 586 O PRO A 42 6.419 -0.012 1.528 1.00 0.00 O ATOM 587 CB PRO A 42 4.141 -1.808 0.876 1.00 0.00 C ATOM 588 CG PRO A 42 3.156 -1.408 -0.182 1.00 0.00 C ATOM 589 CD PRO A 42 2.195 -0.416 0.427 1.00 0.00 C ATOM 590 HA PRO A 42 4.326 -1.001 2.908 1.00 0.00 H ATOM 591 HD3 PRO A 42 2.095 0.464 -0.209 1.00 0.00 H ATOM 592 HD2 PRO A 42 1.215 -0.869 0.575 1.00 0.00 H ATOM 593 HG3 PRO A 42 2.611 -2.285 -0.531 1.00 0.00 H ATOM 594 HG2 PRO A 42 3.679 -0.949 -1.021 1.00 0.00 H ATOM 595 HB2 PRO A 42 5.134 -1.934 0.444 1.00 0.00 H ATOM 596 HB3 PRO A 42 3.832 -2.739 1.352 1.00 0.00 H ATOM 597 N ARG A 43 4.920 1.580 1.336 1.00 0.00 N ATOM 598 CA ARG A 43 5.975 2.586 1.018 1.00 0.00 C ATOM 599 C ARG A 43 5.698 3.903 1.748 1.00 0.00 C ATOM 600 O ARG A 43 6.196 4.946 1.373 1.00 0.00 O ATOM 601 CB ARG A 43 5.882 2.788 -0.493 1.00 0.00 C ATOM 602 CG ARG A 43 4.491 3.316 -0.847 1.00 0.00 C ATOM 603 CD ARG A 43 4.299 3.273 -2.363 1.00 0.00 C ATOM 604 NE ARG A 43 3.100 4.124 -2.621 1.00 0.00 N ATOM 605 CZ ARG A 43 3.154 5.428 -2.474 1.00 0.00 C ATOM 606 NH1 ARG A 43 4.261 6.020 -2.096 1.00 0.00 N ATOM 607 NH2 ARG A 43 2.090 6.145 -2.708 1.00 0.00 N ATOM 608 HA ARG A 43 6.965 2.254 1.330 1.00 0.00 H ATOM 609 HB2 ARG A 43 6.637 3.507 -0.812 1.00 0.00 H ATOM 610 HB3 ARG A 43 6.051 1.837 -0.999 1.00 0.00 H ATOM 611 HG2 ARG A 43 3.734 2.696 -0.367 1.00 0.00 H ATOM 612 HG3 ARG A 43 4.392 4.344 -0.497 1.00 0.00 H ATOM 613 HD2 ARG A 43 4.124 2.251 -2.699 1.00 0.00 H ATOM 614 HD3 ARG A 43 5.174 3.677 -2.873 1.00 0.00 H ATOM 615 HE ARG A 43 2.210 3.678 -2.921 1.00 0.00 H ATOM 616 HH12 ARG A 43 4.286 7.054 -1.985 1.00 0.00 H ATOM 617 HH11 ARG A 43 5.114 5.456 -1.908 1.00 0.00 H ATOM 618 HH22 ARG A 43 2.124 7.178 -2.594 1.00 0.00 H ATOM 619 HH21 ARG A 43 1.208 5.684 -3.008 1.00 0.00 H ATOM 620 H ARG A 43 3.921 1.866 1.374 1.00 0.00 H ATOM 621 N LYS A 44 4.908 3.867 2.785 1.00 0.00 N ATOM 622 CA LYS A 44 4.604 5.124 3.528 1.00 0.00 C ATOM 623 C LYS A 44 4.010 4.801 4.902 1.00 0.00 C ATOM 624 O LYS A 44 4.310 5.448 5.886 1.00 0.00 O ATOM 625 CB LYS A 44 3.582 5.858 2.660 1.00 0.00 C ATOM 626 CG LYS A 44 3.246 7.208 3.297 1.00 0.00 C ATOM 627 CD LYS A 44 4.486 8.104 3.287 1.00 0.00 C ATOM 628 CE LYS A 44 4.963 8.301 1.846 1.00 0.00 C ATOM 629 NZ LYS A 44 5.125 9.775 1.696 1.00 0.00 N ATOM 630 HA LYS A 44 5.496 5.724 3.705 1.00 0.00 H ATOM 631 HB2 LYS A 44 3.998 6.019 1.666 1.00 0.00 H ATOM 632 HB3 LYS A 44 2.675 5.258 2.580 1.00 0.00 H ATOM 633 HG2 LYS A 44 2.447 7.687 2.731 1.00 0.00 H ATOM 634 HG3 LYS A 44 2.919 7.053 4.325 1.00 0.00 H ATOM 635 HD2 LYS A 44 4.239 9.072 3.723 1.00 0.00 H ATOM 636 HD3 LYS A 44 5.278 7.635 3.871 1.00 0.00 H ATOM 637 HE2 LYS A 44 4.223 7.922 1.141 1.00 0.00 H ATOM 638 HE3 LYS A 44 5.913 7.792 1.683 1.00 0.00 H ATOM 639 HZ1 LYS A 44 4.212 10.242 1.867 1.00 0.00 H ATOM 640 HZ2 LYS A 44 5.825 10.117 2.384 1.00 0.00 H ATOM 641 HZ3 LYS A 44 5.451 9.990 0.732 1.00 0.00 H ATOM 642 H LYS A 44 4.492 2.965 3.093 1.00 0.00 H ATOM 643 N ALA A 45 3.168 3.808 4.977 1.00 0.00 N ATOM 644 CA ALA A 45 2.554 3.448 6.287 1.00 0.00 C ATOM 645 C ALA A 45 3.073 2.087 6.759 1.00 0.00 C ATOM 646 O ALA A 45 2.310 1.196 7.075 1.00 0.00 O ATOM 647 CB ALA A 45 1.052 3.385 6.013 1.00 0.00 C ATOM 648 HA ALA A 45 2.796 4.167 7.070 1.00 0.00 H ATOM 649 HB1 ALA A 45 0.707 4.357 5.659 1.00 0.00 H ATOM 650 HB2 ALA A 45 0.854 2.629 5.253 1.00 0.00 H ATOM 651 HB3 ALA A 45 0.527 3.124 6.932 1.00 0.00 H ATOM 652 H ALA A 45 2.925 3.267 4.123 1.00 0.00 H ATOM 653 N MET A 46 4.367 1.920 6.809 1.00 0.00 N ATOM 654 CA MET A 46 4.934 0.617 7.261 1.00 0.00 C ATOM 655 C MET A 46 5.454 0.736 8.696 1.00 0.00 C ATOM 656 O MET A 46 5.075 1.626 9.432 1.00 0.00 O ATOM 657 CB MET A 46 6.083 0.329 6.295 1.00 0.00 C ATOM 658 CG MET A 46 7.112 1.458 6.375 1.00 0.00 C ATOM 659 SD MET A 46 8.779 0.754 6.429 1.00 0.00 S ATOM 660 CE MET A 46 9.549 1.902 5.261 1.00 0.00 C ATOM 661 HA MET A 46 4.191 -0.180 7.259 1.00 0.00 H ATOM 662 HB2 MET A 46 6.557 -0.615 6.565 1.00 0.00 H ATOM 663 HB3 MET A 46 5.695 0.262 5.279 1.00 0.00 H ATOM 664 HG2 MET A 46 6.937 2.047 7.276 1.00 0.00 H ATOM 665 HG3 MET A 46 7.017 2.100 5.499 1.00 0.00 H ATOM 666 HE1 MET A 46 9.045 1.830 4.297 1.00 0.00 H ATOM 667 HE2 MET A 46 9.462 2.919 5.643 1.00 0.00 H ATOM 668 HE3 MET A 46 10.602 1.646 5.142 1.00 0.00 H ATOM 669 H MET A 46 5.002 2.696 6.534 1.00 0.00 H ATOM 670 N LEU A 47 6.319 -0.154 9.100 1.00 0.00 N ATOM 671 CA LEU A 47 6.862 -0.090 10.488 1.00 0.00 C ATOM 672 C LEU A 47 7.767 1.135 10.646 1.00 0.00 C ATOM 673 O LEU A 47 8.968 1.017 10.782 1.00 0.00 O ATOM 674 CB LEU A 47 7.668 -1.378 10.657 1.00 0.00 C ATOM 675 CG LEU A 47 7.603 -1.832 12.117 1.00 0.00 C ATOM 676 CD1 LEU A 47 6.716 -3.073 12.227 1.00 0.00 C ATOM 677 CD2 LEU A 47 9.012 -2.166 12.610 1.00 0.00 C ATOM 678 HA LEU A 47 6.074 -0.001 11.236 1.00 0.00 H ATOM 679 HB2 LEU A 47 7.251 -2.155 10.016 1.00 0.00 H ATOM 680 HB3 LEU A 47 8.706 -1.197 10.378 1.00 0.00 H ATOM 681 HG LEU A 47 7.184 -1.032 12.728 1.00 0.00 H ATOM 682 HD21 LEU A 47 9.430 -2.966 11.998 1.00 0.00 H ATOM 683 HD22 LEU A 47 9.642 -1.280 12.532 1.00 0.00 H ATOM 684 HD23 LEU A 47 8.965 -2.489 13.650 1.00 0.00 H ATOM 685 HD11 LEU A 47 5.712 -2.833 11.876 1.00 0.00 H ATOM 686 HD12 LEU A 47 7.135 -3.873 11.616 1.00 0.00 H ATOM 687 HD13 LEU A 47 6.671 -3.395 13.267 1.00 0.00 H ATOM 688 H LEU A 47 6.630 -0.908 8.454 1.00 0.00 H ATOM 689 N SER A 48 7.199 2.310 10.631 1.00 0.00 N ATOM 690 CA SER A 48 8.028 3.541 10.782 1.00 0.00 C ATOM 691 C SER A 48 7.134 4.748 11.077 1.00 0.00 C ATOM 692 O SER A 48 6.361 5.179 10.245 1.00 0.00 O ATOM 693 CB SER A 48 8.732 3.711 9.435 1.00 0.00 C ATOM 694 OG SER A 48 9.930 2.949 9.427 1.00 0.00 O ATOM 695 HA SER A 48 8.737 3.463 11.606 1.00 0.00 H ATOM 696 HB2 SER A 48 8.969 4.763 9.279 1.00 0.00 H ATOM 697 HB3 SER A 48 8.076 3.366 8.636 1.00 0.00 H ATOM 698 HG SER A 48 9.713 1.993 9.568 1.00 0.00 H ATOM 699 H SER A 48 6.169 2.388 10.514 1.00 0.00 H ATOM 700 N GLN A 49 7.234 5.297 12.257 1.00 0.00 N ATOM 701 CA GLN A 49 6.389 6.476 12.605 1.00 0.00 C ATOM 702 C GLN A 49 7.218 7.513 13.369 1.00 0.00 C ATOM 703 O GLN A 49 6.928 7.840 14.503 1.00 0.00 O ATOM 704 CB GLN A 49 5.276 5.918 13.492 1.00 0.00 C ATOM 705 CG GLN A 49 3.923 6.430 12.995 1.00 0.00 C ATOM 706 CD GLN A 49 3.100 6.932 14.182 1.00 0.00 C ATOM 707 OE1 GLN A 49 3.330 6.536 15.307 1.00 0.00 O ATOM 708 NE2 GLN A 49 2.142 7.795 13.979 1.00 0.00 N ATOM 709 HA GLN A 49 5.992 6.976 11.721 1.00 0.00 H ATOM 710 HB2 GLN A 49 5.290 4.829 13.451 1.00 0.00 H ATOM 711 HB3 GLN A 49 5.433 6.244 14.520 1.00 0.00 H ATOM 712 HG2 GLN A 49 4.080 7.246 12.290 1.00 0.00 H ATOM 713 HG3 GLN A 49 3.388 5.621 12.498 1.00 0.00 H ATOM 714 HE22 GLN A 49 1.944 8.135 13.016 1.00 0.00 H ATOM 715 HE21 GLN A 49 1.577 8.143 14.780 1.00 0.00 H ATOM 716 H GLN A 49 7.903 4.912 12.954 1.00 0.00 H ATOM 717 N MET A 50 8.247 8.032 12.757 1.00 0.00 N ATOM 718 CA MET A 50 9.092 9.047 13.449 1.00 0.00 C ATOM 719 C MET A 50 8.809 10.443 12.887 1.00 0.00 C ATOM 720 O MET A 50 7.719 10.645 12.378 1.00 0.00 O ATOM 721 CB MET A 50 10.533 8.631 13.153 1.00 0.00 C ATOM 722 CG MET A 50 11.466 9.245 14.198 1.00 0.00 C ATOM 723 SD MET A 50 11.636 8.108 15.597 1.00 0.00 S ATOM 724 CE MET A 50 10.734 9.103 16.809 1.00 0.00 C ATOM 725 HA MET A 50 8.892 9.090 14.520 1.00 0.00 H ATOM 726 OXT MET A 50 9.688 11.285 12.976 1.00 0.00 O ATOM 727 HB2 MET A 50 10.612 7.544 13.188 1.00 0.00 H ATOM 728 HB3 MET A 50 10.817 8.983 12.161 1.00 0.00 H ATOM 729 HG2 MET A 50 11.050 10.190 14.546 1.00 0.00 H ATOM 730 HG3 MET A 50 12.445 9.422 13.752 1.00 0.00 H ATOM 731 HE1 MET A 50 11.231 10.065 16.929 1.00 0.00 H ATOM 732 HE2 MET A 50 9.713 9.261 16.460 1.00 0.00 H ATOM 733 HE3 MET A 50 10.716 8.580 17.765 1.00 0.00 H ATOM 734 H MET A 50 8.478 7.738 11.787 1.00 0.00 H TER 735 MET A 50 HETATM 736 N GLY A 1 -14.171 -0.178 9.493 1.00 0.24 N HETATM 737 CA GLY A 1 -13.338 -1.341 9.911 1.00 0.05 C HETATM 738 C GLY A 1 -13.727 -2.571 9.089 1.00 0.22 C HETATM 739 O GLY A 1 -14.889 -2.904 8.964 1.00 -0.39 O HETATM 740 N GLY A 1 -12.764 -3.249 8.527 1.00 -0.26 N HETATM 741 CA GLY A 1 -13.080 -4.458 7.712 1.00 0.16 C HETATM 742 C GLY A 1 -11.786 -5.152 7.269 1.00 0.21 C HETATM 743 O GLY A 1 -10.764 -4.511 7.119 1.00 -0.39 O HETATM 744 N GLY A 1 -11.867 -6.446 7.072 1.00 -0.25 N HETATM 745 CA GLY A 1 -10.677 -7.221 6.641 1.00 0.13 C HETATM 746 C GLY A 1 -10.337 -6.911 5.177 1.00 0.21 C HETATM 747 O GLY A 1 -11.189 -6.481 4.425 1.00 -0.39 O HETATM 748 N GLY A 1 -9.097 -7.140 4.816 1.00 -0.25 N HETATM 749 CA GLY A 1 -8.648 -6.878 3.423 1.00 0.13 C HETATM 750 C GLY A 1 -9.332 -7.835 2.436 1.00 0.21 C HETATM 751 O GLY A 1 -10.019 -8.752 2.841 1.00 -0.39 O HETATM 752 N GLY A 1 -9.124 -7.585 1.164 1.00 -0.25 N HETATM 753 CA GLY A 1 -9.736 -8.435 0.110 1.00 0.13 C HETATM 754 C GLY A 1 -9.087 -9.828 0.093 1.00 0.21 C HETATM 755 O GLY A 1 -8.141 -10.074 0.815 1.00 -0.39 O HETATM 756 N GLY A 1 -9.625 -10.704 -0.727 1.00 -0.25 N HETATM 757 CA GLY A 1 -9.091 -12.089 -0.821 1.00 0.13 C HETATM 758 C GLY A 1 -7.782 -12.145 -1.626 1.00 0.20 C HETATM 759 O GLY A 1 -7.266 -13.211 -1.895 1.00 -0.39 O HETATM 760 N GLY A 1 -7.242 -11.019 -2.014 1.00 -0.26 N HETATM 761 CA GLY A 1 -5.969 -11.022 -2.798 1.00 0.14 C HETATM 762 C GLY A 1 -6.132 -11.831 -4.088 1.00 0.21 C HETATM 763 O GLY A 1 -7.054 -12.607 -4.237 1.00 -0.39 O HETATM 764 N GLY A 1 -5.236 -11.651 -5.020 1.00 -0.26 N HETATM 765 CA GLY A 1 -5.327 -12.404 -6.304 1.00 0.16 C HETATM 766 C GLY A 1 -3.983 -12.370 -7.031 1.00 0.21 C HETATM 767 O GLY A 1 -2.991 -11.905 -6.504 1.00 -0.39 O HETATM 768 N GLY A 1 -3.942 -12.856 -8.241 1.00 -0.26 N HETATM 769 CA GLY A 1 -2.663 -12.847 -9.003 1.00 0.13 C HETATM 770 C GLY A 1 -2.893 -13.351 -10.430 1.00 0.20 C HETATM 771 O GLY A 1 -2.420 -14.404 -10.810 1.00 -0.39 O HETATM 772 N GLY A 1 -3.615 -12.608 -11.223 1.00 -0.27 N HETATM 773 CA GLY A 1 -3.874 -13.045 -12.623 1.00 0.08 C HETATM 774 C GLY A 1 -4.517 -14.434 -12.614 1.00 0.06 C HETATM 775 O GLY A 1 -5.586 -14.566 -12.042 1.00 -0.57 O HETATM 776 OXT GLY A 1 -3.928 -15.341 -13.178 1.00 -0.57 O HETATM 777 H67 GLY A 1 -2.924 -13.084 -13.176 1.00 0.07 H HETATM 778 H68 GLY A 1 -4.553 -12.330 -13.111 1.00 0.07 H HETATM 779 H66 GLY A 1 -3.995 -11.745 -10.891 1.00 0.19 H HETATM 780 CB GLY A 1 -1.737 -13.796 -8.240 1.00 -0.01 C HETATM 781 CG1 GLY A 1 -2.376 -15.184 -8.169 1.00 -0.06 C HETATM 782 H60 GLY A 1 -1.710 -15.867 -7.620 1.00 0.02 H HETATM 783 H61 GLY A 1 -2.535 -15.567 -9.188 1.00 0.02 H HETATM 784 H62 GLY A 1 -3.342 -15.117 -7.648 1.00 0.02 H HETATM 785 CG2 GLY A 1 -0.393 -13.889 -8.965 1.00 -0.06 C HETATM 786 H63 GLY A 1 0.066 -12.891 -9.016 1.00 0.02 H HETATM 787 H64 GLY A 1 -0.552 -14.272 -9.984 1.00 0.02 H HETATM 788 H65 GLY A 1 0.273 -14.571 -8.417 1.00 0.02 H HETATM 789 H59 GLY A 1 -1.578 -13.413 -7.221 1.00 0.03 H HETATM 790 H58 GLY A 1 -2.237 -11.833 -9.034 1.00 0.08 H HETATM 791 H57 GLY A 1 -4.769 -13.234 -8.656 1.00 0.19 H HETATM 792 CB GLY A 1 -6.391 -11.674 -7.124 1.00 0.09 C HETATM 793 OG1 GLY A 1 -6.367 -10.288 -6.810 1.00 -0.39 O HETATM 794 H53 GLY A 1 -7.029 -9.837 -7.321 1.00 0.21 H HETATM 795 CG2 GLY A 1 -7.765 -12.250 -6.797 1.00 -0.03 C HETATM 796 H54 GLY A 1 -8.532 -11.726 -7.386 1.00 0.03 H HETATM 797 H55 GLY A 1 -7.972 -12.118 -5.725 1.00 0.03 H HETATM 798 H56 GLY A 1 -7.782 -13.322 -7.044 1.00 0.03 H HETATM 799 H52 GLY A 1 -6.184 -11.809 -8.196 1.00 0.06 H HETATM 800 H51 GLY A 1 -5.624 -13.447 -6.123 1.00 0.08 H HETATM 801 H50 GLY A 1 -4.486 -11.006 -4.872 1.00 0.19 H HETATM 802 CB GLY A 1 -4.921 -11.673 -1.889 1.00 0.02 C HETATM 803 CG GLY A 1 -3.566 -11.568 -2.545 1.00 -0.05 C HETATM 804 CD1 GLY A 1 -2.733 -10.478 -2.265 1.00 -0.07 C HETATM 805 CE1 GLY A 1 -1.481 -10.379 -2.881 1.00 -0.04 C HETATM 806 CZ GLY A 1 -1.061 -11.370 -3.776 1.00 0.08 C HETATM 807 CE2 GLY A 1 -1.894 -12.460 -4.055 1.00 -0.04 C HETATM 808 CD2 GLY A 1 -3.146 -12.558 -3.440 1.00 -0.07 C HETATM 809 H46 GLY A 1 -3.792 -13.401 -3.657 1.00 0.05 H HETATM 810 H48 GLY A 1 -1.569 -13.228 -4.748 1.00 0.05 H HETATM 811 OH GLY A 1 0.174 -11.274 -4.383 1.00 -0.34 O HETATM 812 H49 GLY A 1 0.061 -11.242 -5.326 1.00 0.25 H HETATM 813 H47 GLY A 1 -0.836 -9.535 -2.665 1.00 0.05 H HETATM 814 H45 GLY A 1 -3.058 -9.711 -1.571 1.00 0.05 H HETATM 815 H43 GLY A 1 -5.174 -12.732 -1.734 1.00 0.05 H HETATM 816 H44 GLY A 1 -4.902 -11.155 -0.919 1.00 0.05 H HETATM 817 H42 GLY A 1 -5.672 -9.993 -3.048 1.00 0.08 H HETATM 818 H41 GLY A 1 -7.683 -10.151 -1.785 1.00 0.19 H HETATM 819 CB GLY A 1 -10.195 -12.849 -1.548 1.00 -0.01 C HETATM 820 CG GLY A 1 -10.934 -11.815 -2.338 1.00 -0.03 C HETATM 821 CD GLY A 1 -10.771 -10.495 -1.628 1.00 0.04 C HETATM 822 H39 GLY A 1 -10.559 -9.690 -2.347 1.00 0.05 H HETATM 823 H40 GLY A 1 -11.677 -10.247 -1.055 1.00 0.05 H HETATM 824 H37 GLY A 1 -12.000 -12.080 -2.397 1.00 0.03 H HETATM 825 H38 GLY A 1 -10.515 -11.749 -3.353 1.00 0.03 H HETATM 826 H35 GLY A 1 -10.867 -13.335 -0.826 1.00 0.03 H HETATM 827 H36 GLY A 1 -9.764 -13.609 -2.216 1.00 0.03 H HETATM 828 H34 GLY A 1 -8.920 -12.508 0.182 1.00 0.08 H HETATM 829 CB GLY A 1 -9.453 -7.664 -1.181 1.00 -0.01 C HETATM 830 CG GLY A 1 -8.256 -6.826 -0.880 1.00 -0.03 C HETATM 831 CD GLY A 1 -8.308 -6.503 0.590 1.00 0.04 C HETATM 832 H32 GLY A 1 -7.298 -6.502 1.026 1.00 0.05 H HETATM 833 H33 GLY A 1 -8.781 -5.525 0.759 1.00 0.05 H HETATM 834 H30 GLY A 1 -8.284 -5.899 -1.472 1.00 0.03 H HETATM 835 H31 GLY A 1 -7.336 -7.382 -1.113 1.00 0.03 H HETATM 836 H28 GLY A 1 -10.311 -7.030 -1.448 1.00 0.03 H HETATM 837 H29 GLY A 1 -9.240 -8.359 -2.007 1.00 0.03 H HETATM 838 H27 GLY A 1 -10.819 -8.540 0.270 1.00 0.08 H HETATM 839 CB GLY A 1 -7.142 -7.126 3.479 1.00 -0.01 C HETATM 840 CG GLY A 1 -6.953 -8.043 4.643 1.00 -0.03 C HETATM 841 CD GLY A 1 -8.003 -7.662 5.650 1.00 0.04 C HETATM 842 H25 GLY A 1 -8.332 -8.539 6.228 1.00 0.05 H HETATM 843 H26 GLY A 1 -7.628 -6.889 6.337 1.00 0.05 H HETATM 844 H23 GLY A 1 -5.948 -7.913 5.072 1.00 0.03 H HETATM 845 H24 GLY A 1 -7.086 -9.089 4.330 1.00 0.03 H HETATM 846 H21 GLY A 1 -6.599 -6.183 3.636 1.00 0.03 H HETATM 847 H22 GLY A 1 -6.792 -7.600 2.550 1.00 0.03 H HETATM 848 H20 GLY A 1 -8.862 -5.839 3.131 1.00 0.08 H HETATM 849 CB GLY A 1 -11.115 -8.673 6.801 1.00 -0.01 C HETATM 850 CG GLY A 1 -12.607 -8.641 6.700 1.00 -0.03 C HETATM 851 CD GLY A 1 -13.054 -7.302 7.227 1.00 0.04 C HETATM 852 H18 GLY A 1 -13.897 -6.912 6.639 1.00 0.05 H HETATM 853 H19 GLY A 1 -13.348 -7.376 8.284 1.00 0.05 H HETATM 854 H16 GLY A 1 -13.044 -9.450 7.304 1.00 0.03 H HETATM 855 H17 GLY A 1 -12.918 -8.757 5.651 1.00 0.03 H HETATM 856 H14 GLY A 1 -10.802 -9.066 7.780 1.00 0.03 H HETATM 857 H15 GLY A 1 -10.687 -9.296 6.002 1.00 0.03 H HETATM 858 H13 GLY A 1 -9.808 -6.999 7.278 1.00 0.08 H HETATM 859 CB GLY A 1 -13.847 -3.927 6.500 1.00 0.09 C HETATM 860 OG1 GLY A 1 -14.147 -5.003 5.623 1.00 -0.39 O HETATM 861 H9 GLY A 1 -13.338 -5.410 5.334 1.00 0.21 H HETATM 862 CG2 GLY A 1 -12.993 -2.892 5.767 1.00 -0.03 C HETATM 863 H10 GLY A 1 -13.546 -2.511 4.896 1.00 0.03 H HETATM 864 H11 GLY A 1 -12.057 -3.361 5.431 1.00 0.03 H HETATM 865 H12 GLY A 1 -12.762 -2.059 6.447 1.00 0.03 H HETATM 866 H8 GLY A 1 -14.783 -3.457 6.836 1.00 0.06 H HETATM 867 H7 GLY A 1 -13.700 -5.163 8.285 1.00 0.08 H HETATM 868 H6 GLY A 1 -11.814 -2.958 8.643 1.00 0.19 H HETATM 869 H4 GLY A 1 -13.505 -1.546 10.979 1.00 0.11 H HETATM 870 H5 GLY A 1 -12.276 -1.110 9.744 1.00 0.11 H HETATM 871 H1 GLY A 1 -13.914 0.632 10.035 1.00 0.20 H HETATM 872 H2 GLY A 1 -15.145 -0.390 9.646 1.00 0.20 H HETATM 873 H3 GLY A 1 -14.018 0.011 8.515 1.00 0.20 H CONECT 1 2 20 21 22 CONECT 20 1 CONECT 21 1 CONECT 22 1 CONECT 736 737 871 872 873 CONECT 737 736 738 869 870 CONECT 738 737 739 740 CONECT 739 738 CONECT 740 738 741 868 CONECT 741 740 742 859 867 CONECT 742 741 743 744 CONECT 743 742 CONECT 744 742 745 851 CONECT 745 744 746 849 858 CONECT 746 745 747 748 CONECT 747 746 CONECT 748 746 749 841 CONECT 749 748 750 839 848 CONECT 750 749 751 752 CONECT 751 750 CONECT 752 750 753 831 CONECT 753 752 754 829 838 CONECT 754 753 755 756 CONECT 755 754 CONECT 756 754 757 821 CONECT 757 756 758 819 828 CONECT 758 757 759 760 CONECT 759 758 CONECT 760 758 761 818 CONECT 761 760 762 802 817 CONECT 762 761 763 764 CONECT 763 762 CONECT 764 762 765 801 CONECT 765 764 766 792 800 CONECT 766 765 767 768 CONECT 767 766 CONECT 768 766 769 791 CONECT 769 768 770 780 790 CONECT 770 769 771 772 CONECT 771 770 CONECT 772 770 773 779 CONECT 773 772 774 777 778 CONECT 774 773 775 776 CONECT 775 774 CONECT 776 774 CONECT 777 773 CONECT 778 773 CONECT 779 772 CONECT 780 769 781 785 789 CONECT 781 780 782 783 784 CONECT 782 781 CONECT 783 781 CONECT 784 781 CONECT 785 780 786 787 788 CONECT 786 785 CONECT 787 785 CONECT 788 785 CONECT 789 780 CONECT 790 769 CONECT 791 768 CONECT 792 765 793 795 799 CONECT 793 792 794 CONECT 794 793 CONECT 795 792 796 797 798 CONECT 796 795 CONECT 797 795 CONECT 798 795 CONECT 799 792 CONECT 800 765 CONECT 801 764 CONECT 802 761 803 815 816 CONECT 803 802 804 808 CONECT 804 803 805 814 CONECT 805 804 806 813 CONECT 806 805 807 811 CONECT 807 806 808 810 CONECT 808 803 807 809 CONECT 809 808 CONECT 810 807 CONECT 811 806 812 CONECT 812 811 CONECT 813 805 CONECT 814 804 CONECT 815 802 CONECT 816 802 CONECT 817 761 CONECT 818 760 CONECT 819 757 820 826 827 CONECT 820 819 821 824 825 CONECT 821 756 820 822 823 CONECT 822 821 CONECT 823 821 CONECT 824 820 CONECT 825 820 CONECT 826 819 CONECT 827 819 CONECT 828 757 CONECT 829 753 830 836 837 CONECT 830 829 831 834 835 CONECT 831 752 830 832 833 CONECT 832 831 CONECT 833 831 CONECT 834 830 CONECT 835 830 CONECT 836 829 CONECT 837 829 CONECT 838 753 CONECT 839 749 840 846 847 CONECT 840 839 841 844 845 CONECT 841 748 840 842 843 CONECT 842 841 CONECT 843 841 CONECT 844 840 CONECT 845 840 CONECT 846 839 CONECT 847 839 CONECT 848 749 CONECT 849 745 850 856 857 CONECT 850 849 851 854 855 CONECT 851 744 850 852 853 CONECT 852 851 CONECT 853 851 CONECT 854 850 CONECT 855 850 CONECT 856 849 CONECT 857 849 CONECT 858 745 CONECT 859 741 860 862 866 CONECT 860 859 861 CONECT 861 860 CONECT 862 859 863 864 865 CONECT 863 862 CONECT 864 862 CONECT 865 862 CONECT 866 859 CONECT 867 741 CONECT 868 740 CONECT 869 737 CONECT 870 737 CONECT 871 736 CONECT 872 736 CONECT 873 736 MASTER 0 0 0 0 0 0 0 0 872 1 142 4 END
Display Options:
Structure:
Ligand 2D
Ligand 3D
Protein
Pocket-Ligand
Protein-Ligand
Goto PDB code:
3D presentation of molecule is powered by
3Dmol
, which supports all modern browsers and mobile devices via WebGL.
Hold mouse button:
left to rotate,middle to shift,right to zoom
Related entries of code: 1jmq
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
1k9q
RCSB PDB
PDBbind
40aa, >1K9Q_1|Chain... at 97%
1k9r
RCSB PDB
PDBbind
40aa, >1K9R_1|Chain... at 97%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
1aqc
RCSB PDB
PDBbind
10-mer
1awi
RCSB PDB
PDBbind
10-mer
1aze
RCSB PDB
PDBbind
10-mer
1bjr
RCSB PDB
PDBbind
10-mer
1cka
RCSB PDB
PDBbind
10-mer
1ckb
RCSB PDB
PDBbind
10-mer
1eb1
RCSB PDB
PDBbind
10-mer
1gbq
RCSB PDB
PDBbind
10-mer
1gvu
RCSB PDB
PDBbind
10-mer
1him
RCSB PDB
PDBbind
10-mer
1jd5
RCSB PDB
PDBbind
10-mer
1jd6
RCSB PDB
PDBbind
10-mer
1pyw
RCSB PDB
PDBbind
10-mer
1vj6
RCSB PDB
PDBbind
10-mer
1vr1
RCSB PDB
PDBbind
10-mer
1y2a
RCSB PDB
PDBbind
10-mer
1ywi
RCSB PDB
PDBbind
10-mer
1yy6
RCSB PDB
PDBbind
10-mer
1zkk
RCSB PDB
PDBbind
10-mer
2a0t
RCSB PDB
PDBbind
10-mer
2aoh
RCSB PDB
PDBbind
10-mer
2aoj
RCSB PDB
PDBbind
10-mer
2axi
RCSB PDB
PDBbind
10-mer
2azm
RCSB PDB
PDBbind
10-mer
2b7f
RCSB PDB
PDBbind
10-mer
2c2l
RCSB PDB
PDBbind
10-mer
2gfa
RCSB PDB
PDBbind
10-mer
2h13
RCSB PDB
PDBbind
10-mer
2hrp
RCSB PDB
PDBbind
10-mer
2ig0
RCSB PDB
PDBbind
10-mer
2jmj
RCSB PDB
PDBbind
10-mer
2jqi
RCSB PDB
PDBbind
10-mer
2jql
RCSB PDB
PDBbind
10-mer
2k2r
RCSB PDB
PDBbind
10-mer
2ke1
RCSB PDB
PDBbind
10-mer
2mnz
RCSB PDB
PDBbind
10-mer
2nxd
RCSB PDB
PDBbind
10-mer
2nxl
RCSB PDB
PDBbind
10-mer
2nxm
RCSB PDB
PDBbind
10-mer
2o9v
RCSB PDB
PDBbind
10-mer
2peh
RCSB PDB
PDBbind
10-mer
2pr9
RCSB PDB
PDBbind
10-mer
2puy
RCSB PDB
PDBbind
10-mer
2qqs
RCSB PDB
PDBbind
10-mer
2r3y
RCSB PDB
PDBbind
10-mer
2r7g
RCSB PDB
PDBbind
10-mer
2rr4
RCSB PDB
PDBbind
10-mer
2v7d
RCSB PDB
PDBbind
10-mer
2vnf
RCSB PDB
PDBbind
10-mer
2w6t
RCSB PDB
PDBbind
10-mer
2w77
RCSB PDB
PDBbind
10-mer
2wa8
RCSB PDB
PDBbind
10-mer
2wp1
RCSB PDB
PDBbind
10-mer
2z5o
RCSB PDB
PDBbind
10-mer
3al3
RCSB PDB
PDBbind
10-mer
3bh8
RCSB PDB
PDBbind
10-mer
3bh9
RCSB PDB
PDBbind
10-mer
3bhb
RCSB PDB
PDBbind
10-mer
3c94
RCSB PDB
PDBbind
10-mer
3d1e
RCSB PDB
PDBbind
10-mer
3diw
RCSB PDB
PDBbind
10-mer
3dnj
RCSB PDB
PDBbind
10-mer
3dpc
RCSB PDB
PDBbind
10-mer
3dvp
RCSB PDB
PDBbind
10-mer
3ebb
RCSB PDB
PDBbind
10-mer
3er5
RCSB PDB
PDBbind
10-mer
3f9w
RCSB PDB
PDBbind
10-mer
3f9y
RCSB PDB
PDBbind
10-mer
3fe7
RCSB PDB
PDBbind
10-mer
3fea
RCSB PDB
PDBbind
10-mer
3gbq
RCSB PDB
PDBbind
10-mer
3gds
RCSB PDB
PDBbind
10-mer
3hg1
RCSB PDB
PDBbind
10-mer
3iqj
RCSB PDB
PDBbind
10-mer
3ivv
RCSB PDB
PDBbind
10-mer
3nkx
RCSB PDB
PDBbind
10-mer
3oq5
RCSB PDB
PDBbind
10-mer
3puj
RCSB PDB
PDBbind
10-mer
3puk
RCSB PDB
PDBbind
10-mer
3pxe
RCSB PDB
PDBbind
10-mer
3q8d
RCSB PDB
PDBbind
10-mer
3qzt
RCSB PDB
PDBbind
10-mer
3rwi
RCSB PDB
PDBbind
10-mer
3shv
RCSB PDB
PDBbind
10-mer
3szm
RCSB PDB
PDBbind
10-mer
3tkz
RCSB PDB
PDBbind
10-mer
3tl0
RCSB PDB
PDBbind
10-mer
3uii
RCSB PDB
PDBbind
10-mer
3uik
RCSB PDB
PDBbind
10-mer
3uvm
RCSB PDB
PDBbind
10-mer
3zmp
RCSB PDB
PDBbind
10-mer
3zmq
RCSB PDB
PDBbind
10-mer
4bg6
RCSB PDB
PDBbind
10-mer
4e34
RCSB PDB
PDBbind
10-mer
4e35
RCSB PDB
PDBbind
10-mer
4e3b
RCSB PDB
PDBbind
10-mer
4e81
RCSB PDB
PDBbind
10-mer
4e9d
RCSB PDB
PDBbind
10-mer
4er4
RCSB PDB
PDBbind
10-mer
4h39
RCSB PDB
PDBbind
10-mer
4h3b
RCSB PDB
PDBbind
10-mer
4hcz
RCSB PDB
PDBbind
10-mer
4i2w
RCSB PDB
PDBbind
10-mer
4i2z
RCSB PDB
PDBbind
10-mer
4jfd
RCSB PDB
PDBbind
10-mer
4jfe
RCSB PDB
PDBbind
10-mer
4jff
RCSB PDB
PDBbind
10-mer
4jjq
RCSB PDB
PDBbind
10-mer
4joe
RCSB PDB
PDBbind
10-mer
4jof
RCSB PDB
PDBbind
10-mer
4jog
RCSB PDB
PDBbind
10-mer
4joh
RCSB PDB
PDBbind
10-mer
4joj
RCSB PDB
PDBbind
10-mer
4jok
RCSB PDB
PDBbind
10-mer
4k6y
RCSB PDB
PDBbind
10-mer
4k72
RCSB PDB
PDBbind
10-mer
4k75
RCSB PDB
PDBbind
10-mer
4k76
RCSB PDB
PDBbind
10-mer
4k78
RCSB PDB
PDBbind
10-mer
4lnp
RCSB PDB
PDBbind
10-mer
4mdr
RCSB PDB
PDBbind
10-mer
4n84
RCSB PDB
PDBbind
10-mer
4nmo
RCSB PDB
PDBbind
10-mer
4nmp
RCSB PDB
PDBbind
10-mer
4nmq
RCSB PDB
PDBbind
10-mer
4nmr
RCSB PDB
PDBbind
10-mer
4nms
RCSB PDB
PDBbind
10-mer
4nmt
RCSB PDB
PDBbind
10-mer
4nmv
RCSB PDB
PDBbind
10-mer
4o2c
RCSB PDB
PDBbind
10-mer
4oz1
RCSB PDB
PDBbind
10-mer
4p0a
RCSB PDB
PDBbind
10-mer
4p0b
RCSB PDB
PDBbind
10-mer
4qok
RCSB PDB
PDBbind
10-mer
4rqz
RCSB PDB
PDBbind
10-mer
4u90
RCSB PDB
PDBbind
10-mer
4v11
RCSB PDB
PDBbind
10-mer
4wj5
RCSB PDB
PDBbind
10-mer
4x1n
RCSB PDB
PDBbind
10-mer
4x1p
RCSB PDB
PDBbind
10-mer
4x1q
RCSB PDB
PDBbind
10-mer
4x1r
RCSB PDB
PDBbind
10-mer
4x1s
RCSB PDB
PDBbind
10-mer
4x34
RCSB PDB
PDBbind
10-mer
4x3s
RCSB PDB
PDBbind
10-mer
4x8n
RCSB PDB
PDBbind
10-mer
4xhv
RCSB PDB
PDBbind
10-mer
4z0u
RCSB PDB
PDBbind
10-mer
4z7i
RCSB PDB
PDBbind
10-mer
4zhl
RCSB PDB
PDBbind
10-mer
4zhm
RCSB PDB
PDBbind
10-mer
5ab0
RCSB PDB
PDBbind
10-mer
5aei
RCSB PDB
PDBbind
10-mer
5azg
RCSB PDB
PDBbind
10-mer
5c0m
RCSB PDB
PDBbind
10-mer
5c11
RCSB PDB
PDBbind
10-mer
5c13
RCSB PDB
PDBbind
10-mer
5d6y
RCSB PDB
PDBbind
10-mer
5gp7
RCSB PDB
PDBbind
10-mer
5gs4
RCSB PDB
PDBbind
10-mer
5gtr
RCSB PDB
PDBbind
10-mer
5iaw
RCSB PDB
PDBbind
10-mer
5j31
RCSB PDB
PDBbind
10-mer
5jzi
RCSB PDB
PDBbind
10-mer
5myo
RCSB PDB
PDBbind
10-mer
5n1y
RCSB PDB
PDBbind
10-mer
5nx2
RCSB PDB
PDBbind
10-mer
5t6z
RCSB PDB
PDBbind
10-mer
5t70
RCSB PDB
PDBbind
10-mer
5t8r
RCSB PDB
PDBbind
10-mer
5vnb
RCSB PDB
PDBbind
10-mer
5w7i
RCSB PDB
PDBbind
10-mer
5w7j
RCSB PDB
PDBbind
10-mer
5wkf
RCSB PDB
PDBbind
10-mer
5wkh
RCSB PDB
PDBbind
10-mer
6ar2
RCSB PDB
PDBbind
10-mer
6buu
RCSB PDB
PDBbind
10-mer
6fkp
RCSB PDB
PDBbind
10-mer
6mim
RCSB PDB
PDBbind
10-mer
6qtx
RCSB PDB
PDBbind
10-mer
6pek
RCSB PDB
PDBbind
10-mer
6iiw
RCSB PDB
PDBbind
10-mer
6hzx
RCSB PDB
PDBbind
10-mer
6hoi
RCSB PDB
PDBbind
10-mer
6dkp
RCSB PDB
PDBbind
10-mer
6a8n
RCSB PDB
PDBbind
10-mer
5zys
RCSB PDB
PDBbind
10-mer
Entry Information
PDB ID
1jmq
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
65 kda yes-associated protein
Ligand Name
10-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=40uM
Release Year
2001
Protein/NA Sequence
Check fasta file
Primary Reference
J.Mol.Biol. v314 pp. 1147-56, 2001
Ligand Properties
Formula
C
4
6
H
6
9
N
1
0
O
1
4
Molecular Weight
986.099
Exact Mass
985.499
No. of atoms
139
No. of bonds
143
Polar Surface Area
352.37
LOGP Value
-3.02 (
Computed with XLOGP3
)
-2.60 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 9
No. of Hydrogen Bond Acceptors: 14
No. of Rotatable Bonds: 31
No. of Nitrogen and Oxygen Atoms: 24
No. of Rings: 5
Canonical SMILES
[NH3+]CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)[C@H](O)C)Cc1ccc(cc1)O)[C@H](O)C
InChI String
InChI=1S/C46H68N10O14/c1-24(2)36(41(65)48-23-35(61)62)51-42(66)37(25(3)57)52-39(63)29(21-27-13-15-28(59)16-14-27)49-40(64)30-9-5-17-53(30)43(67)31-10-6-18-54(31)44(68)32-11-7-19-55(32)45(69)33-12-8-20-56(33)46(70)38(26(4)58)50-34(60)22-47/h13-16,24-26,29-33,36-38,57-59H,5-12,17-23,47H2,1-4H3,(H,48,65)(H,49,64)(H,50,60)(H,51,66)(H,52,63)(H,61,62)/p+1/t25-,26-,29+,30+,31+,32+,33+,36+,37+,38+/m1/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):
Q96G27
P46937
Entrez Gene ID
NCBI Entrez Gene ID:
23559
10413
ASD
Information of known allosteric effects of PDB entries
This site has been visited
times since Nov 2007.
Copyright ©2007-2024 涓婃捣鐩堣禌鎬濅俊鎭鎶鏈夐檺鍏徃 缃戠珯澶囨鍙凤細
娌狪CP澶2021015625鍙-3
娌叕缃戝畨澶囷細
姝e湪鐢宠涓
Technical Support锛堟妧鏈敮鎸侊級:
yingsaisi@foxmail.com