Browse entries in the PDBbind-CN Database
HEADER 4A4F_COMPLEX COMPND 4A4F_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 64 ALA SER THR GLN PRO THR HIS SER TRP LYS VAL GLY ASP SEQRES 2 A 64 LYS CYS MET ALA VAL TRP SER GLU ASP GLY GLN CYS TYR SEQRES 3 A 64 GLU ALA GLU ILE GLU GLU ILE ASP GLU GLU ASN GLY THR SEQRES 4 A 64 ALA ALA ILE THR PHE ALA GLY TYR GLY ASN ALA GLU VAL SEQRES 5 A 64 THR PRO LEU LEU ASN LEU LYS PRO VAL GLU GLU GLY HET UNN A 65 33 ATOM 1 N ALA A 65 18.891 0.537 3.052 1.00 0.00 N ATOM 2 CA ALA A 65 17.837 -0.462 2.949 1.00 0.00 C ATOM 3 C ALA A 65 18.444 -1.767 2.500 1.00 0.00 C ATOM 4 O ALA A 65 19.503 -1.765 1.858 1.00 0.00 O ATOM 5 CB ALA A 65 16.777 -0.008 1.964 1.00 0.00 C ATOM 6 HA ALA A 65 17.363 -0.595 3.921 1.00 0.00 H ATOM 7 HB1 ALA A 65 16.345 0.933 2.305 1.00 0.00 H ATOM 8 HB2 ALA A 65 17.231 0.134 0.983 1.00 0.00 H ATOM 9 HB3 ALA A 65 15.996 -0.765 1.898 1.00 0.00 H ATOM 10 HN3 ALA A 65 19.343 0.660 2.123 1.00 0.00 H ATOM 11 HN2 ALA A 65 19.600 0.221 3.745 1.00 0.00 H ATOM 12 HN1 ALA A 65 18.481 1.441 3.361 1.00 0.00 H ATOM 13 N SER A 66 17.817 -2.874 2.845 1.00 0.00 N ATOM 14 CA SER A 66 18.285 -4.162 2.397 1.00 0.00 C ATOM 15 C SER A 66 18.034 -4.283 0.893 1.00 0.00 C ATOM 16 O SER A 66 18.967 -4.440 0.105 1.00 0.00 O ATOM 17 CB SER A 66 17.583 -5.257 3.183 1.00 0.00 C ATOM 18 OG SER A 66 17.717 -5.004 4.582 1.00 0.00 O ATOM 19 HA SER A 66 19.356 -4.268 2.572 1.00 0.00 H ATOM 20 HB2 SER A 66 18.032 -6.221 2.944 1.00 0.00 H ATOM 21 HB3 SER A 66 16.526 -5.274 2.917 1.00 0.00 H ATOM 22 HG SER A 66 17.259 -5.719 5.091 1.00 0.00 H ATOM 23 H SER A 66 16.972 -2.817 3.449 1.00 0.00 H ATOM 24 N THR A 67 16.801 -4.139 0.499 1.00 0.00 N ATOM 25 CA THR A 67 16.479 -4.125 -0.881 1.00 0.00 C ATOM 26 C THR A 67 16.089 -2.693 -1.231 1.00 0.00 C ATOM 27 O THR A 67 15.459 -1.999 -0.421 1.00 0.00 O ATOM 28 CB THR A 67 15.347 -5.152 -1.240 1.00 0.00 C ATOM 29 OG1 THR A 67 15.148 -5.212 -2.662 1.00 0.00 O ATOM 30 CG2 THR A 67 14.025 -4.810 -0.555 1.00 0.00 C ATOM 31 HA THR A 67 17.339 -4.440 -1.472 1.00 0.00 H ATOM 32 HB THR A 67 15.676 -6.125 -0.876 1.00 0.00 H ATOM 33 HG1 THR A 67 14.432 -5.864 -2.867 1.00 0.00 H ATOM 34 HG23 THR A 67 14.177 -4.765 0.523 1.00 0.00 H ATOM 35 HG21 THR A 67 13.670 -3.844 -0.914 1.00 0.00 H ATOM 36 HG22 THR A 67 13.287 -5.578 -0.787 1.00 0.00 H ATOM 37 H THR A 67 16.045 -4.033 1.205 1.00 0.00 H ATOM 38 N GLN A 68 16.527 -2.226 -2.358 1.00 0.00 N ATOM 39 CA GLN A 68 16.234 -0.905 -2.776 1.00 0.00 C ATOM 40 C GLN A 68 15.049 -0.920 -3.732 1.00 0.00 C ATOM 41 O GLN A 68 15.118 -1.524 -4.814 1.00 0.00 O ATOM 42 CB GLN A 68 17.463 -0.271 -3.413 1.00 0.00 C ATOM 43 CG GLN A 68 17.228 1.130 -3.902 1.00 0.00 C ATOM 44 CD GLN A 68 18.490 1.795 -4.381 1.00 0.00 C ATOM 45 OE1 GLN A 68 18.865 1.694 -5.553 1.00 0.00 O ATOM 46 NE2 GLN A 68 19.148 2.478 -3.496 1.00 0.00 N ATOM 47 HA GLN A 68 15.963 -0.299 -1.911 1.00 0.00 H ATOM 48 HB2 GLN A 68 18.263 -0.249 -2.673 1.00 0.00 H ATOM 49 HB3 GLN A 68 17.769 -0.886 -4.260 1.00 0.00 H ATOM 50 HG2 GLN A 68 16.516 1.097 -4.726 1.00 0.00 H ATOM 51 HG3 GLN A 68 16.811 1.720 -3.086 1.00 0.00 H ATOM 52 HE22 GLN A 68 18.797 2.538 -2.519 1.00 0.00 H ATOM 53 HE21 GLN A 68 20.027 2.966 -3.764 1.00 0.00 H ATOM 54 H GLN A 68 17.107 -2.835 -2.969 1.00 0.00 H ATOM 55 N PRO A 69 13.934 -0.328 -3.322 1.00 0.00 N ATOM 56 CA PRO A 69 12.743 -0.253 -4.141 1.00 0.00 C ATOM 57 C PRO A 69 12.789 0.926 -5.121 1.00 0.00 C ATOM 58 O PRO A 69 13.394 1.983 -4.833 1.00 0.00 O ATOM 59 CB PRO A 69 11.638 -0.042 -3.106 1.00 0.00 C ATOM 60 CG PRO A 69 12.296 0.726 -2.007 1.00 0.00 C ATOM 61 CD PRO A 69 13.736 0.305 -1.998 1.00 0.00 C ATOM 62 HA PRO A 69 12.609 -1.136 -4.765 1.00 0.00 H ATOM 63 HD3 PRO A 69 14.391 1.168 -1.879 1.00 0.00 H ATOM 64 HD2 PRO A 69 13.926 -0.408 -1.195 1.00 0.00 H ATOM 65 HG3 PRO A 69 11.829 0.491 -1.051 1.00 0.00 H ATOM 66 HG2 PRO A 69 12.217 1.797 -2.196 1.00 0.00 H ATOM 67 HB2 PRO A 69 10.813 0.527 -3.534 1.00 0.00 H ATOM 68 HB3 PRO A 69 11.266 -0.998 -2.739 1.00 0.00 H ATOM 69 N THR A 70 12.185 0.741 -6.273 1.00 0.00 N ATOM 70 CA THR A 70 12.071 1.793 -7.251 1.00 0.00 C ATOM 71 C THR A 70 10.966 2.753 -6.803 1.00 0.00 C ATOM 72 O THR A 70 10.981 3.937 -7.119 1.00 0.00 O ATOM 73 CB THR A 70 11.798 1.228 -8.699 1.00 0.00 C ATOM 74 OG1 THR A 70 11.681 2.291 -9.659 1.00 0.00 O ATOM 75 CG2 THR A 70 10.539 0.366 -8.751 1.00 0.00 C ATOM 76 HA THR A 70 13.018 2.328 -7.314 1.00 0.00 H ATOM 77 HB THR A 70 12.656 0.604 -8.951 1.00 0.00 H ATOM 78 HG1 THR A 70 10.930 2.883 -9.404 1.00 0.00 H ATOM 79 HG23 THR A 70 10.623 -0.442 -8.024 1.00 0.00 H ATOM 80 HG21 THR A 70 9.670 0.980 -8.515 1.00 0.00 H ATOM 81 HG22 THR A 70 10.428 -0.053 -9.751 1.00 0.00 H ATOM 82 H THR A 70 11.777 -0.192 -6.485 1.00 0.00 H ATOM 83 N HIS A 71 10.030 2.231 -6.033 1.00 0.00 N ATOM 84 CA HIS A 71 8.959 3.025 -5.495 1.00 0.00 C ATOM 85 C HIS A 71 9.417 3.693 -4.215 1.00 0.00 C ATOM 86 O HIS A 71 9.827 3.025 -3.266 1.00 0.00 O ATOM 87 CB HIS A 71 7.711 2.169 -5.248 1.00 0.00 C ATOM 88 CG HIS A 71 7.059 1.660 -6.501 1.00 0.00 C ATOM 89 ND1 HIS A 71 7.289 0.414 -7.047 1.00 0.00 N ATOM 90 CD2 HIS A 71 6.161 2.261 -7.316 1.00 0.00 C ATOM 91 CE1 HIS A 71 6.546 0.299 -8.151 1.00 0.00 C ATOM 92 NE2 HIS A 71 5.837 1.399 -8.362 1.00 0.00 N ATOM 93 HA HIS A 71 8.691 3.793 -6.220 1.00 0.00 H ATOM 94 HB2 HIS A 71 7.998 1.312 -4.639 1.00 0.00 H ATOM 95 HB3 HIS A 71 6.984 2.772 -4.704 1.00 0.00 H ATOM 96 HD2 HIS A 71 5.755 3.263 -7.176 1.00 0.00 H ATOM 97 HE1 HIS A 71 6.525 -0.582 -8.793 1.00 0.00 H ATOM 98 H HIS A 71 10.068 1.216 -5.809 1.00 0.00 H ATOM 99 N SER A 72 9.366 4.993 -4.205 1.00 0.00 N ATOM 100 CA SER A 72 9.796 5.768 -3.078 1.00 0.00 C ATOM 101 C SER A 72 8.586 6.300 -2.320 1.00 0.00 C ATOM 102 O SER A 72 7.851 7.161 -2.818 1.00 0.00 O ATOM 103 CB SER A 72 10.681 6.911 -3.556 1.00 0.00 C ATOM 104 OG SER A 72 11.800 6.410 -4.287 1.00 0.00 O ATOM 105 HA SER A 72 10.373 5.139 -2.400 1.00 0.00 H ATOM 106 HB2 SER A 72 11.039 7.472 -2.693 1.00 0.00 H ATOM 107 HB3 SER A 72 10.098 7.570 -4.200 1.00 0.00 H ATOM 108 HG SER A 72 12.362 7.167 -4.588 1.00 0.00 H ATOM 109 H SER A 72 9.001 5.487 -5.044 1.00 0.00 H ATOM 110 N TRP A 73 8.366 5.771 -1.151 1.00 0.00 N ATOM 111 CA TRP A 73 7.245 6.140 -0.322 1.00 0.00 C ATOM 112 C TRP A 73 7.718 6.601 1.037 1.00 0.00 C ATOM 113 O TRP A 73 8.816 6.227 1.467 1.00 0.00 O ATOM 114 CB TRP A 73 6.296 4.959 -0.176 1.00 0.00 C ATOM 115 CG TRP A 73 5.634 4.563 -1.460 1.00 0.00 C ATOM 116 CD1 TRP A 73 5.942 3.493 -2.237 1.00 0.00 C ATOM 117 CD2 TRP A 73 4.571 5.253 -2.130 1.00 0.00 C ATOM 118 NE1 TRP A 73 5.125 3.451 -3.337 1.00 0.00 N ATOM 119 CE2 TRP A 73 4.277 4.519 -3.298 1.00 0.00 C ATOM 120 CE3 TRP A 73 3.827 6.414 -1.855 1.00 0.00 C ATOM 121 CZ2 TRP A 73 3.288 4.900 -4.185 1.00 0.00 C ATOM 122 CZ3 TRP A 73 2.844 6.786 -2.742 1.00 0.00 C ATOM 123 CH2 TRP A 73 2.585 6.026 -3.896 1.00 0.00 C ATOM 124 HA TRP A 73 6.715 6.965 -0.799 1.00 0.00 H ATOM 125 HB2 TRP A 73 6.861 4.106 0.199 1.00 0.00 H ATOM 126 HB3 TRP A 73 5.522 5.225 0.544 1.00 0.00 H ATOM 127 HE1 TRP A 73 5.148 2.724 -4.080 1.00 0.00 H ATOM 128 HD1 TRP A 73 6.727 2.770 -2.017 1.00 0.00 H ATOM 129 HZ2 TRP A 73 3.080 4.319 -5.083 1.00 0.00 H ATOM 130 HH2 TRP A 73 1.798 6.349 -4.578 1.00 0.00 H ATOM 131 HZ3 TRP A 73 2.257 7.684 -2.547 1.00 0.00 H ATOM 132 HE3 TRP A 73 4.025 7.005 -0.961 1.00 0.00 H ATOM 133 H TRP A 73 9.028 5.050 -0.799 1.00 0.00 H ATOM 134 N LYS A 74 6.949 7.466 1.682 1.00 0.00 N ATOM 135 CA LYS A 74 7.265 7.890 3.019 1.00 0.00 C ATOM 136 C LYS A 74 6.050 7.827 3.928 1.00 0.00 C ATOM 137 O LYS A 74 4.903 7.772 3.463 1.00 0.00 O ATOM 138 CB LYS A 74 7.908 9.273 3.069 1.00 0.00 C ATOM 139 CG LYS A 74 7.105 10.395 2.446 1.00 0.00 C ATOM 140 CD LYS A 74 7.657 11.753 2.871 1.00 0.00 C ATOM 141 CE LYS A 74 7.149 12.157 4.256 1.00 0.00 C ATOM 142 NZ LYS A 74 5.714 12.521 4.221 1.00 0.00 N ATOM 143 HA LYS A 74 8.007 7.183 3.389 1.00 0.00 H ATOM 144 HB2 LYS A 74 8.079 9.525 4.116 1.00 0.00 H ATOM 145 HB3 LYS A 74 8.864 9.217 2.549 1.00 0.00 H ATOM 146 HG2 LYS A 74 7.155 10.312 1.360 1.00 0.00 H ATOM 147 HG3 LYS A 74 6.067 10.314 2.768 1.00 0.00 H ATOM 148 HD2 LYS A 74 8.746 11.702 2.894 1.00 0.00 H ATOM 149 HD3 LYS A 74 7.345 12.505 2.146 1.00 0.00 H ATOM 150 HE2 LYS A 74 7.724 13.013 4.609 1.00 0.00 H ATOM 151 HE3 LYS A 74 7.286 11.321 4.942 1.00 0.00 H ATOM 152 HZ1 LYS A 74 5.577 13.322 3.572 1.00 0.00 H ATOM 153 HZ2 LYS A 74 5.159 11.706 3.890 1.00 0.00 H ATOM 154 HZ3 LYS A 74 5.402 12.790 5.176 1.00 0.00 H ATOM 155 H LYS A 74 6.102 7.845 1.213 1.00 0.00 H ATOM 156 N VAL A 75 6.317 7.806 5.211 1.00 0.00 N ATOM 157 CA VAL A 75 5.303 7.771 6.241 1.00 0.00 C ATOM 158 C VAL A 75 4.443 9.032 6.203 1.00 0.00 C ATOM 159 O VAL A 75 4.963 10.150 6.067 1.00 0.00 O ATOM 160 CB VAL A 75 5.963 7.620 7.642 1.00 0.00 C ATOM 161 CG1 VAL A 75 4.948 7.781 8.760 1.00 0.00 C ATOM 162 CG2 VAL A 75 6.649 6.271 7.757 1.00 0.00 C ATOM 163 HA VAL A 75 4.661 6.910 6.055 1.00 0.00 H ATOM 164 HB VAL A 75 6.704 8.413 7.744 1.00 0.00 H ATOM 165 HG11 VAL A 75 4.495 8.770 8.698 1.00 0.00 H ATOM 166 HG12 VAL A 75 4.175 7.019 8.660 1.00 0.00 H ATOM 167 HG13 VAL A 75 5.448 7.669 9.722 1.00 0.00 H ATOM 168 HG21 VAL A 75 5.913 5.478 7.622 1.00 0.00 H ATOM 169 HG22 VAL A 75 7.418 6.189 6.989 1.00 0.00 H ATOM 170 HG23 VAL A 75 7.106 6.180 8.742 1.00 0.00 H ATOM 171 H VAL A 75 7.315 7.815 5.505 1.00 0.00 H ATOM 172 N GLY A 76 3.140 8.839 6.276 1.00 0.00 N ATOM 173 CA GLY A 76 2.218 9.950 6.333 1.00 0.00 C ATOM 174 C GLY A 76 1.561 10.206 5.012 1.00 0.00 C ATOM 175 O GLY A 76 0.618 10.996 4.916 1.00 0.00 O ATOM 176 HA3 GLY A 76 2.763 10.845 6.634 1.00 0.00 H ATOM 177 HA2 GLY A 76 1.448 9.730 7.072 1.00 0.00 H ATOM 178 H GLY A 76 2.769 7.868 6.293 1.00 0.00 H ATOM 179 N ASP A 77 2.040 9.529 4.008 1.00 0.00 N ATOM 180 CA ASP A 77 1.562 9.685 2.649 1.00 0.00 C ATOM 181 C ASP A 77 0.574 8.651 2.342 1.00 0.00 C ATOM 182 O ASP A 77 0.676 7.524 2.823 1.00 0.00 O ATOM 183 CB ASP A 77 2.709 9.556 1.660 1.00 0.00 C ATOM 184 CG ASP A 77 3.577 10.775 1.615 1.00 0.00 C ATOM 185 OD1 ASP A 77 4.097 11.185 2.664 1.00 0.00 O ATOM 186 OD2 ASP A 77 3.754 11.361 0.529 1.00 0.00 O ATOM 187 HA ASP A 77 1.112 10.674 2.564 1.00 0.00 H ATOM 188 HB2 ASP A 77 3.322 8.702 1.947 1.00 0.00 H ATOM 189 HB3 ASP A 77 2.295 9.386 0.666 1.00 0.00 H ATOM 190 H ASP A 77 2.801 8.844 4.190 1.00 0.00 H ATOM 191 N LYS A 78 -0.394 9.006 1.587 1.00 0.00 N ATOM 192 CA LYS A 78 -1.316 8.092 1.158 1.00 0.00 C ATOM 193 C LYS A 78 -1.065 7.670 -0.247 1.00 0.00 C ATOM 194 O LYS A 78 -0.553 8.426 -1.081 1.00 0.00 O ATOM 195 CB LYS A 78 -2.716 8.529 1.481 1.00 0.00 C ATOM 196 CG LYS A 78 -3.071 9.898 1.025 1.00 0.00 C ATOM 197 CD LYS A 78 -3.348 9.928 -0.433 1.00 0.00 C ATOM 198 CE LYS A 78 -3.889 11.275 -0.892 1.00 0.00 C ATOM 199 NZ LYS A 78 -5.246 11.524 -0.370 1.00 0.00 N ATOM 200 HA LYS A 78 -1.194 7.169 1.725 1.00 0.00 H ATOM 201 HB2 LYS A 78 -3.406 7.827 1.012 1.00 0.00 H ATOM 202 HB3 LYS A 78 -2.841 8.490 2.563 1.00 0.00 H ATOM 203 HG2 LYS A 78 -3.959 10.232 1.562 1.00 0.00 H ATOM 204 HG3 LYS A 78 -2.242 10.571 1.243 1.00 0.00 H ATOM 205 HD2 LYS A 78 -2.422 9.720 -0.970 1.00 0.00 H ATOM 206 HD3 LYS A 78 -4.083 9.157 -0.666 1.00 0.00 H ATOM 207 HE2 LYS A 78 -3.921 11.291 -1.981 1.00 0.00 H ATOM 208 HE3 LYS A 78 -3.224 12.063 -0.538 1.00 0.00 H ATOM 209 HZ1 LYS A 78 -5.888 10.780 -0.709 1.00 0.00 H ATOM 210 HZ2 LYS A 78 -5.223 11.517 0.670 1.00 0.00 H ATOM 211 HZ3 LYS A 78 -5.580 12.451 -0.704 1.00 0.00 H ATOM 212 H LYS A 78 -0.481 10.001 1.296 1.00 0.00 H ATOM 213 N CYS A 79 -1.398 6.485 -0.474 1.00 0.00 N ATOM 214 CA CYS A 79 -1.153 5.805 -1.682 1.00 0.00 C ATOM 215 C CYS A 79 -2.339 4.960 -1.960 1.00 0.00 C ATOM 216 O CYS A 79 -3.305 4.973 -1.195 1.00 0.00 O ATOM 217 CB CYS A 79 0.075 4.931 -1.499 1.00 0.00 C ATOM 218 SG CYS A 79 -0.017 3.839 -0.047 1.00 0.00 S ATOM 219 HA CYS A 79 -0.981 6.496 -2.507 1.00 0.00 H ATOM 220 HB2 CYS A 79 0.945 5.578 -1.389 1.00 0.00 H ATOM 221 HB3 CYS A 79 0.194 4.312 -2.389 1.00 0.00 H ATOM 222 HG CYS A 79 -0.153 4.604 1.094 1.00 0.00 H ATOM 223 H CYS A 79 -1.890 5.967 0.282 1.00 0.00 H ATOM 224 N MET A 80 -2.326 4.280 -3.030 1.00 0.00 N ATOM 225 CA MET A 80 -3.376 3.376 -3.289 1.00 0.00 C ATOM 226 C MET A 80 -2.797 2.020 -3.130 1.00 0.00 C ATOM 227 O MET A 80 -1.746 1.725 -3.692 1.00 0.00 O ATOM 228 CB MET A 80 -3.970 3.554 -4.678 1.00 0.00 C ATOM 229 CG MET A 80 -4.259 4.996 -5.041 1.00 0.00 C ATOM 230 SD MET A 80 -5.338 5.169 -6.462 1.00 0.00 S ATOM 231 CE MET A 80 -6.880 4.611 -5.737 1.00 0.00 C ATOM 232 HA MET A 80 -4.202 3.549 -2.599 1.00 0.00 H ATOM 233 HB2 MET A 80 -3.267 3.150 -5.407 1.00 0.00 H ATOM 234 HB3 MET A 80 -4.904 2.994 -4.727 1.00 0.00 H ATOM 235 HG2 MET A 80 -3.314 5.493 -5.261 1.00 0.00 H ATOM 236 HG3 MET A 80 -4.732 5.480 -4.186 1.00 0.00 H ATOM 237 HE1 MET A 80 -6.765 3.585 -5.386 1.00 0.00 H ATOM 238 HE2 MET A 80 -7.140 5.256 -4.898 1.00 0.00 H ATOM 239 HE3 MET A 80 -7.669 4.653 -6.488 1.00 0.00 H ATOM 240 H MET A 80 -1.547 4.388 -3.711 1.00 0.00 H ATOM 241 N ALA A 81 -3.439 1.218 -2.375 1.00 0.00 N ATOM 242 CA ALA A 81 -2.947 -0.082 -2.088 1.00 0.00 C ATOM 243 C ALA A 81 -3.908 -1.071 -2.610 1.00 0.00 C ATOM 244 O ALA A 81 -5.105 -0.784 -2.706 1.00 0.00 O ATOM 245 CB ALA A 81 -2.784 -0.264 -0.591 1.00 0.00 C ATOM 246 HA ALA A 81 -1.973 -0.219 -2.559 1.00 0.00 H ATOM 247 HB1 ALA A 81 -2.080 0.476 -0.211 1.00 0.00 H ATOM 248 HB2 ALA A 81 -3.750 -0.132 -0.103 1.00 0.00 H ATOM 249 HB3 ALA A 81 -2.406 -1.266 -0.387 1.00 0.00 H ATOM 250 H ALA A 81 -4.343 1.523 -1.960 1.00 0.00 H ATOM 251 N VAL A 82 -3.418 -2.203 -2.962 1.00 0.00 N ATOM 252 CA VAL A 82 -4.247 -3.244 -3.455 1.00 0.00 C ATOM 253 C VAL A 82 -4.733 -4.018 -2.268 1.00 0.00 C ATOM 254 O VAL A 82 -3.935 -4.607 -1.548 1.00 0.00 O ATOM 255 CB VAL A 82 -3.476 -4.179 -4.425 1.00 0.00 C ATOM 256 CG1 VAL A 82 -4.384 -5.267 -4.972 1.00 0.00 C ATOM 257 CG2 VAL A 82 -2.851 -3.383 -5.565 1.00 0.00 C ATOM 258 HA VAL A 82 -5.077 -2.821 -4.020 1.00 0.00 H ATOM 259 HB VAL A 82 -2.675 -4.657 -3.860 1.00 0.00 H ATOM 260 HG11 VAL A 82 -4.772 -5.863 -4.146 1.00 0.00 H ATOM 261 HG12 VAL A 82 -5.213 -4.809 -5.512 1.00 0.00 H ATOM 262 HG13 VAL A 82 -3.816 -5.906 -5.648 1.00 0.00 H ATOM 263 HG21 VAL A 82 -3.636 -2.870 -6.121 1.00 0.00 H ATOM 264 HG22 VAL A 82 -2.155 -2.650 -5.156 1.00 0.00 H ATOM 265 HG23 VAL A 82 -2.317 -4.062 -6.230 1.00 0.00 H ATOM 266 H VAL A 82 -2.393 -2.361 -2.885 1.00 0.00 H ATOM 267 N TRP A 83 -6.020 -3.961 -2.031 1.00 0.00 N ATOM 268 CA TRP A 83 -6.612 -4.647 -0.924 1.00 0.00 C ATOM 269 C TRP A 83 -6.512 -6.107 -1.191 1.00 0.00 C ATOM 270 O TRP A 83 -7.096 -6.591 -2.153 1.00 0.00 O ATOM 271 CB TRP A 83 -8.080 -4.256 -0.760 1.00 0.00 C ATOM 272 CG TRP A 83 -8.672 -4.696 0.554 1.00 0.00 C ATOM 273 CD1 TRP A 83 -8.008 -4.822 1.724 1.00 0.00 C ATOM 274 CD2 TRP A 83 -10.038 -5.018 0.847 1.00 0.00 C ATOM 275 NE1 TRP A 83 -8.844 -5.219 2.711 1.00 0.00 N ATOM 276 CE2 TRP A 83 -10.095 -5.342 2.215 1.00 0.00 C ATOM 277 CE3 TRP A 83 -11.208 -5.069 0.103 1.00 0.00 C ATOM 278 CZ2 TRP A 83 -11.270 -5.713 2.851 1.00 0.00 C ATOM 279 CZ3 TRP A 83 -12.385 -5.434 0.738 1.00 0.00 C ATOM 280 CH2 TRP A 83 -12.400 -5.753 2.103 1.00 0.00 C ATOM 281 HA TRP A 83 -6.091 -4.380 -0.005 1.00 0.00 H ATOM 282 HB2 TRP A 83 -8.159 -3.171 -0.829 1.00 0.00 H ATOM 283 HB3 TRP A 83 -8.652 -4.713 -1.568 1.00 0.00 H ATOM 284 HE1 TRP A 83 -8.567 -5.401 3.697 1.00 0.00 H ATOM 285 HD1 TRP A 83 -6.943 -4.630 1.855 1.00 0.00 H ATOM 286 HZ2 TRP A 83 -11.285 -5.963 3.912 1.00 0.00 H ATOM 287 HH2 TRP A 83 -13.341 -6.039 2.573 1.00 0.00 H ATOM 288 HZ3 TRP A 83 -13.313 -5.474 0.167 1.00 0.00 H ATOM 289 HE3 TRP A 83 -11.202 -4.827 -0.960 1.00 0.00 H ATOM 290 H TRP A 83 -6.627 -3.402 -2.664 1.00 0.00 H ATOM 291 N SER A 84 -5.792 -6.799 -0.355 1.00 0.00 N ATOM 292 CA SER A 84 -5.546 -8.222 -0.521 1.00 0.00 C ATOM 293 C SER A 84 -6.856 -9.019 -0.571 1.00 0.00 C ATOM 294 O SER A 84 -6.919 -10.091 -1.167 1.00 0.00 O ATOM 295 CB SER A 84 -4.634 -8.736 0.611 1.00 0.00 C ATOM 296 OG SER A 84 -4.242 -10.099 0.405 1.00 0.00 O ATOM 297 HA SER A 84 -5.041 -8.370 -1.476 1.00 0.00 H ATOM 298 HB2 SER A 84 -5.171 -8.663 1.557 1.00 0.00 H ATOM 299 HB3 SER A 84 -3.740 -8.114 0.653 1.00 0.00 H ATOM 300 HG SER A 84 -5.049 -10.672 0.372 1.00 0.00 H ATOM 301 H SER A 84 -5.376 -6.313 0.465 1.00 0.00 H ATOM 302 N GLU A 85 -7.900 -8.464 -0.008 1.00 0.00 N ATOM 303 CA GLU A 85 -9.157 -9.160 0.071 1.00 0.00 C ATOM 304 C GLU A 85 -9.961 -9.035 -1.224 1.00 0.00 C ATOM 305 O GLU A 85 -10.643 -9.972 -1.629 1.00 0.00 O ATOM 306 CB GLU A 85 -9.966 -8.605 1.205 1.00 0.00 C ATOM 307 CG GLU A 85 -9.257 -8.598 2.549 1.00 0.00 C ATOM 308 CD GLU A 85 -8.905 -9.968 3.079 1.00 0.00 C ATOM 309 OE1 GLU A 85 -9.765 -10.622 3.695 1.00 0.00 O ATOM 310 OE2 GLU A 85 -7.743 -10.397 2.936 1.00 0.00 O ATOM 311 HA GLU A 85 -8.941 -10.216 0.235 1.00 0.00 H ATOM 312 HB2 GLU A 85 -10.237 -7.578 0.958 1.00 0.00 H ATOM 313 HB3 GLU A 85 -10.871 -9.205 1.302 1.00 0.00 H ATOM 314 HG2 GLU A 85 -8.335 -8.026 2.445 1.00 0.00 H ATOM 315 HG3 GLU A 85 -9.907 -8.109 3.274 1.00 0.00 H ATOM 316 H GLU A 85 -7.819 -7.506 0.388 1.00 0.00 H ATOM 317 N ASP A 86 -9.881 -7.882 -1.872 1.00 0.00 N ATOM 318 CA ASP A 86 -10.710 -7.642 -3.070 1.00 0.00 C ATOM 319 C ASP A 86 -9.879 -7.615 -4.351 1.00 0.00 C ATOM 320 O ASP A 86 -10.394 -7.797 -5.460 1.00 0.00 O ATOM 321 CB ASP A 86 -11.471 -6.331 -2.908 1.00 0.00 C ATOM 322 CG ASP A 86 -12.522 -6.103 -3.952 1.00 0.00 C ATOM 323 OD1 ASP A 86 -13.570 -6.772 -3.912 1.00 0.00 O ATOM 324 OD2 ASP A 86 -12.333 -5.242 -4.811 1.00 0.00 O ATOM 325 HA ASP A 86 -11.413 -8.470 -3.161 1.00 0.00 H ATOM 326 HB2 ASP A 86 -11.953 -6.333 -1.930 1.00 0.00 H ATOM 327 HB3 ASP A 86 -10.755 -5.511 -2.957 1.00 0.00 H ATOM 328 H ASP A 86 -9.231 -7.143 -1.535 1.00 0.00 H ATOM 329 N GLY A 87 -8.599 -7.414 -4.191 1.00 0.00 N ATOM 330 CA GLY A 87 -7.681 -7.373 -5.323 1.00 0.00 C ATOM 331 C GLY A 87 -7.714 -6.051 -6.083 1.00 0.00 C ATOM 332 O GLY A 87 -7.187 -5.951 -7.187 1.00 0.00 O ATOM 333 HA3 GLY A 87 -7.946 -8.175 -6.012 1.00 0.00 H ATOM 334 HA2 GLY A 87 -6.668 -7.534 -4.953 1.00 0.00 H ATOM 335 H GLY A 87 -8.224 -7.280 -3.230 1.00 0.00 H ATOM 336 N GLN A 88 -8.335 -5.049 -5.505 1.00 0.00 N ATOM 337 CA GLN A 88 -8.439 -3.739 -6.142 1.00 0.00 C ATOM 338 C GLN A 88 -7.679 -2.710 -5.359 1.00 0.00 C ATOM 339 O GLN A 88 -7.303 -2.967 -4.218 1.00 0.00 O ATOM 340 CB GLN A 88 -9.891 -3.311 -6.314 1.00 0.00 C ATOM 341 CG GLN A 88 -10.649 -4.069 -7.376 1.00 0.00 C ATOM 342 CD GLN A 88 -10.079 -3.857 -8.762 1.00 0.00 C ATOM 343 OE1 GLN A 88 -10.463 -2.922 -9.460 1.00 0.00 O ATOM 344 NE2 GLN A 88 -9.191 -4.716 -9.175 1.00 0.00 N ATOM 345 HA GLN A 88 -7.998 -3.821 -7.135 1.00 0.00 H ATOM 346 HB2 GLN A 88 -10.403 -3.455 -5.363 1.00 0.00 H ATOM 347 HB3 GLN A 88 -9.905 -2.253 -6.576 1.00 0.00 H ATOM 348 HG2 GLN A 88 -10.610 -5.133 -7.141 1.00 0.00 H ATOM 349 HG3 GLN A 88 -11.687 -3.735 -7.370 1.00 0.00 H ATOM 350 HE22 GLN A 88 -8.892 -5.494 -8.553 1.00 0.00 H ATOM 351 HE21 GLN A 88 -8.781 -4.623 -10.126 1.00 0.00 H ATOM 352 H GLN A 88 -8.764 -5.192 -4.569 1.00 0.00 H ATOM 353 N CYS A 89 -7.489 -1.547 -5.927 1.00 0.00 N ATOM 354 CA CYS A 89 -6.735 -0.519 -5.254 1.00 0.00 C ATOM 355 C CYS A 89 -7.652 0.495 -4.596 1.00 0.00 C ATOM 356 O CYS A 89 -8.638 0.952 -5.192 1.00 0.00 O ATOM 357 CB CYS A 89 -5.730 0.159 -6.190 1.00 0.00 C ATOM 358 SG CYS A 89 -6.451 0.965 -7.631 1.00 0.00 S ATOM 359 HA CYS A 89 -6.159 -1.005 -4.467 1.00 0.00 H ATOM 360 HB2 CYS A 89 -5.031 -0.600 -6.542 1.00 0.00 H ATOM 361 HB3 CYS A 89 -5.189 0.912 -5.617 1.00 0.00 H ATOM 362 HG CYS A 89 -5.447 1.534 -8.388 1.00 0.00 H ATOM 363 H CYS A 89 -7.885 -1.363 -6.871 1.00 0.00 H ATOM 364 N TYR A 90 -7.331 0.819 -3.374 1.00 0.00 N ATOM 365 CA TYR A 90 -8.094 1.731 -2.551 1.00 0.00 C ATOM 366 C TYR A 90 -7.120 2.677 -1.897 1.00 0.00 C ATOM 367 O TYR A 90 -5.931 2.343 -1.787 1.00 0.00 O ATOM 368 CB TYR A 90 -8.865 0.949 -1.474 1.00 0.00 C ATOM 369 CG TYR A 90 -9.915 -0.016 -2.011 1.00 0.00 C ATOM 370 CD1 TYR A 90 -9.548 -1.247 -2.549 1.00 0.00 C ATOM 371 CD2 TYR A 90 -11.266 0.299 -1.976 1.00 0.00 C ATOM 372 CE1 TYR A 90 -10.481 -2.123 -3.039 1.00 0.00 C ATOM 373 CE2 TYR A 90 -12.211 -0.576 -2.470 1.00 0.00 C ATOM 374 CZ TYR A 90 -11.810 -1.788 -3.001 1.00 0.00 C ATOM 375 OH TYR A 90 -12.754 -2.646 -3.529 1.00 0.00 O ATOM 376 HA TYR A 90 -8.815 2.279 -3.157 1.00 0.00 H ATOM 377 HB3 TYR A 90 -9.366 1.668 -0.826 1.00 0.00 H ATOM 378 HB2 TYR A 90 -8.145 0.376 -0.890 1.00 0.00 H ATOM 379 HD2 TYR A 90 -11.585 1.251 -1.552 1.00 0.00 H ATOM 380 HE2 TYR A 90 -13.268 -0.313 -2.442 1.00 0.00 H ATOM 381 HE1 TYR A 90 -10.168 -3.080 -3.456 1.00 0.00 H ATOM 382 HD1 TYR A 90 -8.493 -1.520 -2.581 1.00 0.00 H ATOM 383 HH TYR A 90 -12.305 -3.462 -3.865 1.00 0.00 H ATOM 384 H TYR A 90 -6.473 0.395 -2.966 1.00 0.00 H ATOM 385 N GLU A 91 -7.583 3.835 -1.479 1.00 0.00 N ATOM 386 CA GLU A 91 -6.700 4.803 -0.869 1.00 0.00 C ATOM 387 C GLU A 91 -6.323 4.361 0.531 1.00 0.00 C ATOM 388 O GLU A 91 -7.188 4.107 1.392 1.00 0.00 O ATOM 389 CB GLU A 91 -7.318 6.204 -0.846 1.00 0.00 C ATOM 390 CG GLU A 91 -6.381 7.264 -0.269 1.00 0.00 C ATOM 391 CD GLU A 91 -6.906 8.664 -0.405 1.00 0.00 C ATOM 392 OE1 GLU A 91 -7.659 9.127 0.472 1.00 0.00 O ATOM 393 OE2 GLU A 91 -6.553 9.350 -1.399 1.00 0.00 O ATOM 394 HA GLU A 91 -5.798 4.858 -1.478 1.00 0.00 H ATOM 395 HB2 GLU A 91 -7.575 6.487 -1.867 1.00 0.00 H ATOM 396 HB3 GLU A 91 -8.223 6.174 -0.240 1.00 0.00 H ATOM 397 HG2 GLU A 91 -6.231 7.053 0.790 1.00 0.00 H ATOM 398 HG3 GLU A 91 -5.426 7.201 -0.790 1.00 0.00 H ATOM 399 H GLU A 91 -8.593 4.056 -1.588 1.00 0.00 H ATOM 400 N ALA A 92 -5.053 4.265 0.750 1.00 0.00 N ATOM 401 CA ALA A 92 -4.518 3.828 1.993 1.00 0.00 C ATOM 402 C ALA A 92 -3.325 4.669 2.366 1.00 0.00 C ATOM 403 O ALA A 92 -2.483 4.971 1.526 1.00 0.00 O ATOM 404 CB ALA A 92 -4.126 2.383 1.895 1.00 0.00 C ATOM 405 HA ALA A 92 -5.276 3.937 2.768 1.00 0.00 H ATOM 406 HB1 ALA A 92 -5.004 1.786 1.649 1.00 0.00 H ATOM 407 HB2 ALA A 92 -3.374 2.264 1.115 1.00 0.00 H ATOM 408 HB3 ALA A 92 -3.717 2.053 2.850 1.00 0.00 H ATOM 409 H ALA A 92 -4.395 4.518 -0.015 1.00 0.00 H ATOM 410 N GLU A 93 -3.236 5.019 3.607 1.00 0.00 N ATOM 411 CA GLU A 93 -2.195 5.878 4.071 1.00 0.00 C ATOM 412 C GLU A 93 -1.103 5.063 4.734 1.00 0.00 C ATOM 413 O GLU A 93 -1.381 4.157 5.520 1.00 0.00 O ATOM 414 CB GLU A 93 -2.770 6.931 5.007 1.00 0.00 C ATOM 415 CG GLU A 93 -1.789 7.998 5.446 1.00 0.00 C ATOM 416 CD GLU A 93 -2.462 9.072 6.245 1.00 0.00 C ATOM 417 OE1 GLU A 93 -2.968 10.039 5.642 1.00 0.00 O ATOM 418 OE2 GLU A 93 -2.514 8.965 7.484 1.00 0.00 O ATOM 419 HA GLU A 93 -1.746 6.398 3.225 1.00 0.00 H ATOM 420 HB2 GLU A 93 -3.599 7.422 4.497 1.00 0.00 H ATOM 421 HB3 GLU A 93 -3.142 6.425 5.898 1.00 0.00 H ATOM 422 HG2 GLU A 93 -1.013 7.536 6.057 1.00 0.00 H ATOM 423 HG3 GLU A 93 -1.335 8.446 4.562 1.00 0.00 H ATOM 424 H GLU A 93 -3.941 4.666 4.285 1.00 0.00 H ATOM 425 N ILE A 94 0.116 5.353 4.365 1.00 0.00 N ATOM 426 CA ILE A 94 1.281 4.661 4.864 1.00 0.00 C ATOM 427 C ILE A 94 1.582 5.041 6.307 1.00 0.00 C ATOM 428 O ILE A 94 1.809 6.226 6.638 1.00 0.00 O ATOM 429 CB ILE A 94 2.505 4.947 3.978 1.00 0.00 C ATOM 430 CG1 ILE A 94 2.178 4.542 2.546 1.00 0.00 C ATOM 431 CG2 ILE A 94 3.710 4.154 4.493 1.00 0.00 C ATOM 432 CD1 ILE A 94 3.162 5.029 1.526 1.00 0.00 C ATOM 433 HA ILE A 94 1.063 3.593 4.833 1.00 0.00 H ATOM 434 HB ILE A 94 2.750 6.009 4.008 1.00 0.00 H ATOM 435 HG12 ILE A 94 2.147 3.454 2.498 1.00 0.00 H ATOM 436 HG13 ILE A 94 1.197 4.944 2.293 1.00 0.00 H ATOM 437 HD11 ILE A 94 3.198 6.118 1.549 1.00 0.00 H ATOM 438 HD12 ILE A 94 4.149 4.626 1.754 1.00 0.00 H ATOM 439 HD13 ILE A 94 2.852 4.695 0.536 1.00 0.00 H ATOM 440 HG21 ILE A 94 3.928 4.452 5.519 1.00 0.00 H ATOM 441 HG22 ILE A 94 3.482 3.089 4.463 1.00 0.00 H ATOM 442 HG23 ILE A 94 4.575 4.360 3.862 1.00 0.00 H ATOM 443 H ILE A 94 0.254 6.121 3.677 1.00 0.00 H ATOM 444 N GLU A 95 1.593 4.040 7.140 1.00 0.00 N ATOM 445 CA GLU A 95 1.836 4.186 8.547 1.00 0.00 C ATOM 446 C GLU A 95 3.305 3.966 8.867 1.00 0.00 C ATOM 447 O GLU A 95 3.892 4.700 9.662 1.00 0.00 O ATOM 448 CB GLU A 95 0.994 3.171 9.306 1.00 0.00 C ATOM 449 CG GLU A 95 -0.499 3.345 9.115 1.00 0.00 C ATOM 450 CD GLU A 95 -1.028 4.606 9.747 1.00 0.00 C ATOM 451 OE1 GLU A 95 -1.211 4.630 10.980 1.00 0.00 O ATOM 452 OE2 GLU A 95 -1.272 5.601 9.041 1.00 0.00 O ATOM 453 HA GLU A 95 1.565 5.198 8.847 1.00 0.00 H ATOM 454 HB2 GLU A 95 1.270 2.173 8.965 1.00 0.00 H ATOM 455 HB3 GLU A 95 1.217 3.266 10.369 1.00 0.00 H ATOM 456 HG2 GLU A 95 -0.712 3.375 8.046 1.00 0.00 H ATOM 457 HG3 GLU A 95 -1.009 2.491 9.562 1.00 0.00 H ATOM 458 H GLU A 95 1.417 3.086 6.766 1.00 0.00 H ATOM 459 N GLU A 96 3.897 2.977 8.223 1.00 0.00 N ATOM 460 CA GLU A 96 5.266 2.585 8.498 1.00 0.00 C ATOM 461 C GLU A 96 5.826 1.853 7.284 1.00 0.00 C ATOM 462 O GLU A 96 5.069 1.227 6.540 1.00 0.00 O ATOM 463 CB GLU A 96 5.270 1.675 9.732 1.00 0.00 C ATOM 464 CG GLU A 96 6.630 1.212 10.192 1.00 0.00 C ATOM 465 CD GLU A 96 6.537 0.327 11.398 1.00 0.00 C ATOM 466 OE1 GLU A 96 6.265 0.829 12.508 1.00 0.00 O ATOM 467 OE2 GLU A 96 6.731 -0.890 11.264 1.00 0.00 O ATOM 468 HA GLU A 96 5.889 3.457 8.695 1.00 0.00 H ATOM 469 HB2 GLU A 96 4.805 2.220 10.553 1.00 0.00 H ATOM 470 HB3 GLU A 96 4.675 0.792 9.500 1.00 0.00 H ATOM 471 HG2 GLU A 96 7.107 0.658 9.383 1.00 0.00 H ATOM 472 HG3 GLU A 96 7.235 2.084 10.440 1.00 0.00 H ATOM 473 H GLU A 96 3.364 2.462 7.494 1.00 0.00 H ATOM 474 N ILE A 97 7.119 1.953 7.072 1.00 0.00 N ATOM 475 CA ILE A 97 7.773 1.329 5.939 1.00 0.00 C ATOM 476 C ILE A 97 8.890 0.412 6.419 1.00 0.00 C ATOM 477 O ILE A 97 9.682 0.777 7.280 1.00 0.00 O ATOM 478 CB ILE A 97 8.371 2.411 5.009 1.00 0.00 C ATOM 479 CG1 ILE A 97 7.272 3.355 4.550 1.00 0.00 C ATOM 480 CG2 ILE A 97 9.056 1.778 3.793 1.00 0.00 C ATOM 481 CD1 ILE A 97 7.778 4.695 4.184 1.00 0.00 C ATOM 482 HA ILE A 97 7.033 0.745 5.391 1.00 0.00 H ATOM 483 HB ILE A 97 9.122 2.968 5.569 1.00 0.00 H ATOM 484 HG12 ILE A 97 6.780 2.919 3.680 1.00 0.00 H ATOM 485 HG13 ILE A 97 6.548 3.465 5.358 1.00 0.00 H ATOM 486 HD11 ILE A 97 8.264 5.147 5.049 1.00 0.00 H ATOM 487 HD12 ILE A 97 8.496 4.601 3.370 1.00 0.00 H ATOM 488 HD13 ILE A 97 6.945 5.322 3.865 1.00 0.00 H ATOM 489 HG21 ILE A 97 9.861 1.124 4.130 1.00 0.00 H ATOM 490 HG22 ILE A 97 8.327 1.197 3.228 1.00 0.00 H ATOM 491 HG23 ILE A 97 9.466 2.564 3.159 1.00 0.00 H ATOM 492 H ILE A 97 7.695 2.501 7.743 1.00 0.00 H ATOM 493 N ASP A 98 8.925 -0.762 5.868 1.00 0.00 N ATOM 494 CA ASP A 98 9.941 -1.747 6.150 1.00 0.00 C ATOM 495 C ASP A 98 10.844 -1.840 4.939 1.00 0.00 C ATOM 496 O ASP A 98 10.521 -2.509 3.961 1.00 0.00 O ATOM 497 CB ASP A 98 9.303 -3.116 6.422 1.00 0.00 C ATOM 498 CG ASP A 98 10.322 -4.172 6.772 1.00 0.00 C ATOM 499 OD1 ASP A 98 10.908 -4.748 5.861 1.00 0.00 O ATOM 500 OD2 ASP A 98 10.532 -4.453 7.977 1.00 0.00 O ATOM 501 HA ASP A 98 10.507 -1.454 7.035 1.00 0.00 H ATOM 502 HB2 ASP A 98 8.604 -3.017 7.252 1.00 0.00 H ATOM 503 HB3 ASP A 98 8.763 -3.433 5.530 1.00 0.00 H ATOM 504 H ASP A 98 8.180 -1.007 5.185 1.00 0.00 H ATOM 505 N GLU A 99 11.913 -1.092 4.968 1.00 0.00 N ATOM 506 CA GLU A 99 12.895 -1.055 3.886 1.00 0.00 C ATOM 507 C GLU A 99 13.641 -2.381 3.731 1.00 0.00 C ATOM 508 O GLU A 99 14.285 -2.629 2.706 1.00 0.00 O ATOM 509 CB GLU A 99 13.872 0.065 4.124 1.00 0.00 C ATOM 510 CG GLU A 99 13.237 1.437 4.132 1.00 0.00 C ATOM 511 CD GLU A 99 14.204 2.500 4.558 1.00 0.00 C ATOM 512 OE1 GLU A 99 14.930 3.042 3.700 1.00 0.00 O ATOM 513 OE2 GLU A 99 14.268 2.796 5.768 1.00 0.00 O ATOM 514 HA GLU A 99 12.353 -0.882 2.956 1.00 0.00 H ATOM 515 HB2 GLU A 99 14.353 -0.097 5.089 1.00 0.00 H ATOM 516 HB3 GLU A 99 14.624 0.039 3.336 1.00 0.00 H ATOM 517 HG2 GLU A 99 12.881 1.666 3.128 1.00 0.00 H ATOM 518 HG3 GLU A 99 12.394 1.431 4.822 1.00 0.00 H ATOM 519 H GLU A 99 12.074 -0.492 5.802 1.00 0.00 H ATOM 520 N GLU A 100 13.583 -3.202 4.758 1.00 0.00 N ATOM 521 CA GLU A 100 14.248 -4.483 4.758 1.00 0.00 C ATOM 522 C GLU A 100 13.632 -5.388 3.691 1.00 0.00 C ATOM 523 O GLU A 100 14.339 -6.057 2.934 1.00 0.00 O ATOM 524 CB GLU A 100 14.080 -5.131 6.131 1.00 0.00 C ATOM 525 CG GLU A 100 14.826 -6.442 6.304 1.00 0.00 C ATOM 526 CD GLU A 100 14.459 -7.140 7.582 1.00 0.00 C ATOM 527 OE1 GLU A 100 13.439 -7.874 7.599 1.00 0.00 O ATOM 528 OE2 GLU A 100 15.163 -6.975 8.599 1.00 0.00 O ATOM 529 HA GLU A 100 15.307 -4.343 4.540 1.00 0.00 H ATOM 530 HB2 GLU A 100 14.441 -4.431 6.885 1.00 0.00 H ATOM 531 HB3 GLU A 100 13.018 -5.319 6.291 1.00 0.00 H ATOM 532 HG2 GLU A 100 14.586 -7.096 5.465 1.00 0.00 H ATOM 533 HG3 GLU A 100 15.897 -6.239 6.310 1.00 0.00 H ATOM 534 H GLU A 100 13.040 -2.918 5.598 1.00 0.00 H ATOM 535 N ASN A 101 12.327 -5.377 3.625 1.00 0.00 N ATOM 536 CA ASN A 101 11.591 -6.191 2.666 1.00 0.00 C ATOM 537 C ASN A 101 11.039 -5.349 1.549 1.00 0.00 C ATOM 538 O ASN A 101 10.611 -5.869 0.522 1.00 0.00 O ATOM 539 CB ASN A 101 10.431 -6.908 3.360 1.00 0.00 C ATOM 540 CG ASN A 101 10.875 -7.866 4.443 1.00 0.00 C ATOM 541 OD1 ASN A 101 11.119 -9.049 4.191 1.00 0.00 O ATOM 542 ND2 ASN A 101 11.005 -7.371 5.641 1.00 0.00 N ATOM 543 HA ASN A 101 12.287 -6.920 2.252 1.00 0.00 H ATOM 544 HB2 ASN A 101 9.780 -6.158 3.808 1.00 0.00 H ATOM 545 HB3 ASN A 101 9.874 -7.469 2.610 1.00 0.00 H ATOM 546 HD22 ASN A 101 10.790 -6.369 5.816 1.00 0.00 H ATOM 547 HD21 ASN A 101 11.324 -7.978 6.423 1.00 0.00 H ATOM 548 H ASN A 101 11.796 -4.767 4.279 1.00 0.00 H ATOM 549 N GLY A 102 11.050 -4.048 1.745 1.00 0.00 N ATOM 550 CA GLY A 102 10.466 -3.155 0.777 1.00 0.00 C ATOM 551 C GLY A 102 8.956 -3.157 0.903 1.00 0.00 C ATOM 552 O GLY A 102 8.231 -2.951 -0.072 1.00 0.00 O ATOM 553 HA3 GLY A 102 10.744 -3.480 -0.226 1.00 0.00 H ATOM 554 HA2 GLY A 102 10.840 -2.145 0.947 1.00 0.00 H ATOM 555 H GLY A 102 11.484 -3.661 2.607 1.00 0.00 H ATOM 556 N THR A 103 8.471 -3.399 2.098 1.00 0.00 N ATOM 557 CA THR A 103 7.052 -3.450 2.322 1.00 0.00 C ATOM 558 C THR A 103 6.609 -2.309 3.211 1.00 0.00 C ATOM 559 O THR A 103 7.403 -1.774 3.956 1.00 0.00 O ATOM 560 CB THR A 103 6.640 -4.806 2.928 1.00 0.00 C ATOM 561 OG1 THR A 103 7.435 -5.082 4.105 1.00 0.00 O ATOM 562 CG2 THR A 103 6.818 -5.932 1.916 1.00 0.00 C ATOM 563 HA THR A 103 6.553 -3.345 1.358 1.00 0.00 H ATOM 564 HB THR A 103 5.587 -4.750 3.203 1.00 0.00 H ATOM 565 HG1 THR A 103 7.164 -5.954 4.488 1.00 0.00 H ATOM 566 HG23 THR A 103 6.218 -5.721 1.031 1.00 0.00 H ATOM 567 HG21 THR A 103 7.869 -6.004 1.636 1.00 0.00 H ATOM 568 HG22 THR A 103 6.494 -6.873 2.361 1.00 0.00 H ATOM 569 H THR A 103 9.122 -3.556 2.894 1.00 0.00 H ATOM 570 N ALA A 104 5.368 -1.929 3.123 1.00 0.00 N ATOM 571 CA ALA A 104 4.861 -0.854 3.925 1.00 0.00 C ATOM 572 C ALA A 104 3.553 -1.235 4.549 1.00 0.00 C ATOM 573 O ALA A 104 2.760 -1.979 3.964 1.00 0.00 O ATOM 574 CB ALA A 104 4.693 0.404 3.099 1.00 0.00 C ATOM 575 HA ALA A 104 5.585 -0.655 4.715 1.00 0.00 H ATOM 576 HB1 ALA A 104 5.658 0.698 2.687 1.00 0.00 H ATOM 577 HB2 ALA A 104 3.993 0.212 2.286 1.00 0.00 H ATOM 578 HB3 ALA A 104 4.307 1.204 3.731 1.00 0.00 H ATOM 579 H ALA A 104 4.732 -2.414 2.459 1.00 0.00 H ATOM 580 N ALA A 105 3.350 -0.753 5.729 1.00 0.00 N ATOM 581 CA ALA A 105 2.137 -0.953 6.444 1.00 0.00 C ATOM 582 C ALA A 105 1.238 0.214 6.152 1.00 0.00 C ATOM 583 O ALA A 105 1.614 1.379 6.382 1.00 0.00 O ATOM 584 CB ALA A 105 2.431 -1.045 7.904 1.00 0.00 C ATOM 585 HA ALA A 105 1.649 -1.879 6.140 1.00 0.00 H ATOM 586 HB1 ALA A 105 3.104 -1.883 8.086 1.00 0.00 H ATOM 587 HB2 ALA A 105 2.902 -0.120 8.237 1.00 0.00 H ATOM 588 HB3 ALA A 105 1.501 -1.198 8.452 1.00 0.00 H ATOM 589 H ALA A 105 4.105 -0.195 6.176 1.00 0.00 H ATOM 590 N ILE A 106 0.091 -0.070 5.635 1.00 0.00 N ATOM 591 CA ILE A 106 -0.813 0.951 5.184 1.00 0.00 C ATOM 592 C ILE A 106 -2.176 0.795 5.832 1.00 0.00 C ATOM 593 O ILE A 106 -2.587 -0.309 6.147 1.00 0.00 O ATOM 594 CB ILE A 106 -0.948 0.892 3.628 1.00 0.00 C ATOM 595 CG1 ILE A 106 -1.399 -0.500 3.155 1.00 0.00 C ATOM 596 CG2 ILE A 106 0.331 1.302 2.935 1.00 0.00 C ATOM 597 CD1 ILE A 106 -2.862 -0.603 2.916 1.00 0.00 C ATOM 598 HA ILE A 106 -0.408 1.921 5.474 1.00 0.00 H ATOM 599 HB ILE A 106 -1.719 1.611 3.351 1.00 0.00 H ATOM 600 HG12 ILE A 106 -0.881 -0.733 2.225 1.00 0.00 H ATOM 601 HG13 ILE A 106 -1.122 -1.229 3.916 1.00 0.00 H ATOM 602 HD11 ILE A 106 -3.396 -0.384 3.841 1.00 0.00 H ATOM 603 HD12 ILE A 106 -3.155 0.113 2.148 1.00 0.00 H ATOM 604 HD13 ILE A 106 -3.105 -1.613 2.585 1.00 0.00 H ATOM 605 HG21 ILE A 106 0.584 2.324 3.218 1.00 0.00 H ATOM 606 HG22 ILE A 106 1.136 0.631 3.234 1.00 0.00 H ATOM 607 HG23 ILE A 106 0.192 1.246 1.855 1.00 0.00 H ATOM 608 H ILE A 106 -0.188 -1.068 5.542 1.00 0.00 H ATOM 609 N THR A 107 -2.846 1.888 6.046 1.00 0.00 N ATOM 610 CA THR A 107 -4.181 1.888 6.592 1.00 0.00 C ATOM 611 C THR A 107 -5.173 2.412 5.549 1.00 0.00 C ATOM 612 O THR A 107 -4.988 3.489 5.000 1.00 0.00 O ATOM 613 CB THR A 107 -4.250 2.746 7.874 1.00 0.00 C ATOM 614 OG1 THR A 107 -3.336 2.211 8.843 1.00 0.00 O ATOM 615 CG2 THR A 107 -5.654 2.752 8.468 1.00 0.00 C ATOM 616 HA THR A 107 -4.447 0.864 6.853 1.00 0.00 H ATOM 617 HB THR A 107 -3.984 3.771 7.614 1.00 0.00 H ATOM 618 HG1 THR A 107 -3.375 2.757 9.668 1.00 0.00 H ATOM 619 HG23 THR A 107 -6.354 3.157 7.738 1.00 0.00 H ATOM 620 HG21 THR A 107 -5.943 1.733 8.724 1.00 0.00 H ATOM 621 HG22 THR A 107 -5.665 3.370 9.366 1.00 0.00 H ATOM 622 H THR A 107 -2.402 2.799 5.814 1.00 0.00 H ATOM 623 N PHE A 108 -6.193 1.631 5.265 1.00 0.00 N ATOM 624 CA PHE A 108 -7.211 1.996 4.303 1.00 0.00 C ATOM 625 C PHE A 108 -8.094 3.081 4.843 1.00 0.00 C ATOM 626 O PHE A 108 -8.786 2.889 5.857 1.00 0.00 O ATOM 627 CB PHE A 108 -8.040 0.791 3.885 1.00 0.00 C ATOM 628 CG PHE A 108 -7.267 -0.186 3.069 1.00 0.00 C ATOM 629 CD1 PHE A 108 -7.048 0.069 1.730 1.00 0.00 C ATOM 630 CD2 PHE A 108 -6.752 -1.349 3.630 1.00 0.00 C ATOM 631 CE1 PHE A 108 -6.327 -0.806 0.951 1.00 0.00 C ATOM 632 CE2 PHE A 108 -6.030 -2.237 2.855 1.00 0.00 C ATOM 633 CZ PHE A 108 -5.813 -1.962 1.511 1.00 0.00 C ATOM 634 HA PHE A 108 -6.702 2.375 3.417 1.00 0.00 H ATOM 635 HB2 PHE A 108 -8.401 0.288 4.782 1.00 0.00 H ATOM 636 HB3 PHE A 108 -8.890 1.139 3.299 1.00 0.00 H ATOM 637 HD2 PHE A 108 -6.918 -1.562 4.686 1.00 0.00 H ATOM 638 HE2 PHE A 108 -5.632 -3.150 3.297 1.00 0.00 H ATOM 639 HZ PHE A 108 -5.238 -2.656 0.898 1.00 0.00 H ATOM 640 HE1 PHE A 108 -6.161 -0.589 -0.104 1.00 0.00 H ATOM 641 HD1 PHE A 108 -7.452 0.977 1.283 1.00 0.00 H ATOM 642 H PHE A 108 -6.271 0.715 5.751 1.00 0.00 H ATOM 643 N ALA A 109 -8.081 4.198 4.154 1.00 0.00 N ATOM 644 CA ALA A 109 -8.803 5.378 4.549 1.00 0.00 C ATOM 645 C ALA A 109 -10.301 5.143 4.485 1.00 0.00 C ATOM 646 O ALA A 109 -10.811 4.572 3.513 1.00 0.00 O ATOM 647 CB ALA A 109 -8.404 6.552 3.665 1.00 0.00 C ATOM 648 HA ALA A 109 -8.546 5.613 5.582 1.00 0.00 H ATOM 649 HB1 ALA A 109 -7.334 6.734 3.766 1.00 0.00 H ATOM 650 HB2 ALA A 109 -8.637 6.319 2.626 1.00 0.00 H ATOM 651 HB3 ALA A 109 -8.956 7.440 3.972 1.00 0.00 H ATOM 652 H ALA A 109 -7.521 4.232 3.279 1.00 0.00 H ATOM 653 N GLY A 110 -10.980 5.502 5.543 1.00 0.00 N ATOM 654 CA GLY A 110 -12.418 5.391 5.584 1.00 0.00 C ATOM 655 C GLY A 110 -12.865 4.095 6.208 1.00 0.00 C ATOM 656 O GLY A 110 -13.637 4.089 7.174 1.00 0.00 O ATOM 657 HA3 GLY A 110 -12.805 5.444 4.566 1.00 0.00 H ATOM 658 HA2 GLY A 110 -12.819 6.220 6.167 1.00 0.00 H ATOM 659 H GLY A 110 -10.474 5.875 6.371 1.00 0.00 H ATOM 660 N TYR A 111 -12.384 2.999 5.665 1.00 0.00 N ATOM 661 CA TYR A 111 -12.724 1.690 6.162 1.00 0.00 C ATOM 662 C TYR A 111 -12.033 1.436 7.498 1.00 0.00 C ATOM 663 O TYR A 111 -12.652 0.966 8.448 1.00 0.00 O ATOM 664 CB TYR A 111 -12.298 0.637 5.178 1.00 0.00 C ATOM 665 CG TYR A 111 -12.818 0.815 3.768 1.00 0.00 C ATOM 666 CD1 TYR A 111 -14.122 0.465 3.428 1.00 0.00 C ATOM 667 CD2 TYR A 111 -11.982 1.288 2.769 1.00 0.00 C ATOM 668 CE1 TYR A 111 -14.577 0.584 2.123 1.00 0.00 C ATOM 669 CE2 TYR A 111 -12.415 1.407 1.470 1.00 0.00 C ATOM 670 CZ TYR A 111 -13.718 1.051 1.145 1.00 0.00 C ATOM 671 OH TYR A 111 -14.157 1.154 -0.161 1.00 0.00 O ATOM 672 HA TYR A 111 -13.804 1.644 6.300 1.00 0.00 H ATOM 673 HB3 TYR A 111 -12.647 -0.328 5.546 1.00 0.00 H ATOM 674 HB2 TYR A 111 -11.209 0.636 5.137 1.00 0.00 H ATOM 675 HD2 TYR A 111 -10.960 1.572 3.019 1.00 0.00 H ATOM 676 HE2 TYR A 111 -11.740 1.779 0.699 1.00 0.00 H ATOM 677 HE1 TYR A 111 -15.602 0.312 1.871 1.00 0.00 H ATOM 678 HD1 TYR A 111 -14.796 0.092 4.199 1.00 0.00 H ATOM 679 HH TYR A 111 -15.101 0.862 -0.214 1.00 0.00 H ATOM 680 H TYR A 111 -11.739 3.079 4.853 1.00 0.00 H ATOM 681 N GLY A 112 -10.762 1.761 7.567 1.00 0.00 N ATOM 682 CA GLY A 112 -10.033 1.604 8.797 1.00 0.00 C ATOM 683 C GLY A 112 -9.443 0.218 8.992 1.00 0.00 C ATOM 684 O GLY A 112 -9.624 -0.388 10.051 1.00 0.00 O ATOM 685 HA3 GLY A 112 -10.711 1.808 9.626 1.00 0.00 H ATOM 686 HA2 GLY A 112 -9.219 2.328 8.808 1.00 0.00 H ATOM 687 H GLY A 112 -10.279 2.135 6.725 1.00 0.00 H ATOM 688 N ASN A 113 -8.783 -0.306 7.972 1.00 0.00 N ATOM 689 CA ASN A 113 -8.032 -1.562 8.112 1.00 0.00 C ATOM 690 C ASN A 113 -6.617 -1.279 7.769 1.00 0.00 C ATOM 691 O ASN A 113 -6.323 -0.208 7.257 1.00 0.00 O ATOM 692 CB ASN A 113 -8.487 -2.709 7.205 1.00 0.00 C ATOM 693 CG ASN A 113 -9.890 -3.193 7.397 1.00 0.00 C ATOM 694 OD1 ASN A 113 -10.507 -3.001 8.445 1.00 0.00 O ATOM 695 ND2 ASN A 113 -10.360 -3.914 6.425 1.00 0.00 N ATOM 696 HA ASN A 113 -8.195 -1.893 9.138 1.00 0.00 H ATOM 697 HB2 ASN A 113 -8.390 -2.374 6.172 1.00 0.00 H ATOM 698 HB3 ASN A 113 -7.819 -3.553 7.376 1.00 0.00 H ATOM 699 HD22 ASN A 113 -9.800 -4.047 5.559 1.00 0.00 H ATOM 700 HD21 ASN A 113 -11.296 -4.359 6.513 1.00 0.00 H ATOM 701 H ASN A 113 -8.796 0.180 7.053 1.00 0.00 H ATOM 702 N ALA A 114 -5.757 -2.230 7.965 1.00 0.00 N ATOM 703 CA ALA A 114 -4.359 -2.032 7.720 1.00 0.00 C ATOM 704 C ALA A 114 -3.720 -3.316 7.247 1.00 0.00 C ATOM 705 O ALA A 114 -4.034 -4.392 7.764 1.00 0.00 O ATOM 706 CB ALA A 114 -3.675 -1.525 8.987 1.00 0.00 C ATOM 707 HA ALA A 114 -4.240 -1.284 6.936 1.00 0.00 H ATOM 708 HB1 ALA A 114 -4.125 -0.579 9.288 1.00 0.00 H ATOM 709 HB2 ALA A 114 -3.800 -2.258 9.784 1.00 0.00 H ATOM 710 HB3 ALA A 114 -2.613 -1.378 8.791 1.00 0.00 H ATOM 711 H ALA A 114 -6.089 -3.155 8.307 1.00 0.00 H ATOM 712 N GLU A 115 -2.855 -3.224 6.261 1.00 0.00 N ATOM 713 CA GLU A 115 -2.145 -4.383 5.787 1.00 0.00 C ATOM 714 C GLU A 115 -0.731 -4.006 5.412 1.00 0.00 C ATOM 715 O GLU A 115 -0.440 -2.830 5.168 1.00 0.00 O ATOM 716 CB GLU A 115 -2.845 -5.093 4.604 1.00 0.00 C ATOM 717 CG GLU A 115 -2.721 -4.474 3.219 1.00 0.00 C ATOM 718 CD GLU A 115 -3.125 -5.484 2.144 1.00 0.00 C ATOM 719 OE1 GLU A 115 -2.257 -6.306 1.724 1.00 0.00 O ATOM 720 OE2 GLU A 115 -4.305 -5.522 1.739 1.00 0.00 O ATOM 721 HA GLU A 115 -2.133 -5.099 6.609 1.00 0.00 H ATOM 722 HB2 GLU A 115 -2.437 -6.102 4.545 1.00 0.00 H ATOM 723 HB3 GLU A 115 -3.908 -5.145 4.841 1.00 0.00 H ATOM 724 HG2 GLU A 115 -3.372 -3.602 3.156 1.00 0.00 H ATOM 725 HG3 GLU A 115 -1.688 -4.167 3.054 1.00 0.00 H ATOM 726 H GLU A 115 -2.681 -2.300 5.817 1.00 0.00 H ATOM 727 N VAL A 116 0.146 -4.974 5.403 1.00 0.00 N ATOM 728 CA VAL A 116 1.495 -4.753 4.979 1.00 0.00 C ATOM 729 C VAL A 116 1.620 -5.228 3.553 1.00 0.00 C ATOM 730 O VAL A 116 1.546 -6.432 3.265 1.00 0.00 O ATOM 731 CB VAL A 116 2.539 -5.470 5.866 1.00 0.00 C ATOM 732 CG1 VAL A 116 3.948 -5.128 5.401 1.00 0.00 C ATOM 733 CG2 VAL A 116 2.358 -5.095 7.324 1.00 0.00 C ATOM 734 HA VAL A 116 1.706 -3.687 5.065 1.00 0.00 H ATOM 735 HB VAL A 116 2.389 -6.545 5.771 1.00 0.00 H ATOM 736 HG11 VAL A 116 4.076 -5.449 4.367 1.00 0.00 H ATOM 737 HG12 VAL A 116 4.100 -4.051 5.469 1.00 0.00 H ATOM 738 HG13 VAL A 116 4.673 -5.640 6.034 1.00 0.00 H ATOM 739 HG21 VAL A 116 2.480 -4.018 7.439 1.00 0.00 H ATOM 740 HG22 VAL A 116 1.360 -5.386 7.651 1.00 0.00 H ATOM 741 HG23 VAL A 116 3.105 -5.613 7.926 1.00 0.00 H ATOM 742 H VAL A 116 -0.142 -5.925 5.710 1.00 0.00 H ATOM 743 N THR A 117 1.787 -4.305 2.687 1.00 0.00 N ATOM 744 CA THR A 117 1.830 -4.568 1.280 1.00 0.00 C ATOM 745 C THR A 117 3.123 -3.959 0.712 1.00 0.00 C ATOM 746 O THR A 117 3.599 -2.938 1.228 1.00 0.00 O ATOM 747 CB THR A 117 0.538 -4.025 0.563 1.00 0.00 C ATOM 748 OG1 THR A 117 0.441 -4.513 -0.784 1.00 0.00 O ATOM 749 CG2 THR A 117 0.503 -2.512 0.553 1.00 0.00 C ATOM 750 HA THR A 117 1.842 -5.642 1.097 1.00 0.00 H ATOM 751 HB THR A 117 -0.314 -4.393 1.134 1.00 0.00 H ATOM 752 HG1 THR A 117 -0.380 -4.154 -1.205 1.00 0.00 H ATOM 753 HG23 THR A 117 0.577 -2.141 1.575 1.00 0.00 H ATOM 754 HG21 THR A 117 1.341 -2.134 -0.033 1.00 0.00 H ATOM 755 HG22 THR A 117 -0.434 -2.174 0.109 1.00 0.00 H ATOM 756 H THR A 117 1.896 -3.324 3.016 1.00 0.00 H ATOM 757 N PRO A 118 3.787 -4.636 -0.240 1.00 0.00 N ATOM 758 CA PRO A 118 5.024 -4.145 -0.824 1.00 0.00 C ATOM 759 C PRO A 118 4.840 -2.800 -1.508 1.00 0.00 C ATOM 760 O PRO A 118 3.758 -2.494 -2.012 1.00 0.00 O ATOM 761 CB PRO A 118 5.410 -5.214 -1.843 1.00 0.00 C ATOM 762 CG PRO A 118 4.161 -5.945 -2.121 1.00 0.00 C ATOM 763 CD PRO A 118 3.361 -5.897 -0.854 1.00 0.00 C ATOM 764 HA PRO A 118 5.788 -3.982 -0.064 1.00 0.00 H ATOM 765 HD3 PRO A 118 2.292 -5.888 -1.066 1.00 0.00 H ATOM 766 HD2 PRO A 118 3.595 -6.745 -0.210 1.00 0.00 H ATOM 767 HG3 PRO A 118 4.379 -6.978 -2.392 1.00 0.00 H ATOM 768 HG2 PRO A 118 3.614 -5.465 -2.933 1.00 0.00 H ATOM 769 HB2 PRO A 118 5.796 -4.755 -2.753 1.00 0.00 H ATOM 770 HB3 PRO A 118 6.163 -5.885 -1.429 1.00 0.00 H ATOM 771 N LEU A 119 5.897 -2.022 -1.539 1.00 0.00 N ATOM 772 CA LEU A 119 5.901 -0.688 -2.153 1.00 0.00 C ATOM 773 C LEU A 119 5.546 -0.765 -3.627 1.00 0.00 C ATOM 774 O LEU A 119 5.020 0.185 -4.205 1.00 0.00 O ATOM 775 CB LEU A 119 7.267 -0.033 -1.974 1.00 0.00 C ATOM 776 CG LEU A 119 7.735 0.146 -0.528 1.00 0.00 C ATOM 777 CD1 LEU A 119 9.096 0.787 -0.481 1.00 0.00 C ATOM 778 CD2 LEU A 119 6.745 0.959 0.275 1.00 0.00 C ATOM 779 HA LEU A 119 5.146 -0.081 -1.654 1.00 0.00 H ATOM 780 HB2 LEU A 119 8.004 -0.648 -2.491 1.00 0.00 H ATOM 781 HB3 LEU A 119 7.229 0.953 -2.438 1.00 0.00 H ATOM 782 HG LEU A 119 7.801 -0.845 -0.080 1.00 0.00 H ATOM 783 HD21 LEU A 119 6.634 1.944 -0.178 1.00 0.00 H ATOM 784 HD22 LEU A 119 5.781 0.450 0.283 1.00 0.00 H ATOM 785 HD23 LEU A 119 7.109 1.066 1.297 1.00 0.00 H ATOM 786 HD11 LEU A 119 9.812 0.155 -1.007 1.00 0.00 H ATOM 787 HD12 LEU A 119 9.052 1.765 -0.960 1.00 0.00 H ATOM 788 HD13 LEU A 119 9.406 0.903 0.558 1.00 0.00 H ATOM 789 H LEU A 119 6.777 -2.368 -1.106 1.00 0.00 H ATOM 790 N LEU A 120 5.834 -1.905 -4.216 1.00 0.00 N ATOM 791 CA LEU A 120 5.526 -2.183 -5.606 1.00 0.00 C ATOM 792 C LEU A 120 4.013 -2.250 -5.819 1.00 0.00 C ATOM 793 O LEU A 120 3.519 -2.001 -6.914 1.00 0.00 O ATOM 794 CB LEU A 120 6.200 -3.497 -6.020 1.00 0.00 C ATOM 795 CG LEU A 120 5.526 -4.804 -5.601 1.00 0.00 C ATOM 796 CD1 LEU A 120 4.623 -5.296 -6.707 1.00 0.00 C ATOM 797 CD2 LEU A 120 6.554 -5.844 -5.247 1.00 0.00 C ATOM 798 HA LEU A 120 5.910 -1.376 -6.231 1.00 0.00 H ATOM 799 HB2 LEU A 120 6.268 -3.500 -7.108 1.00 0.00 H ATOM 800 HB3 LEU A 120 7.203 -3.497 -5.594 1.00 0.00 H ATOM 801 HG LEU A 120 4.921 -4.617 -4.714 1.00 0.00 H ATOM 802 HD21 LEU A 120 7.188 -6.036 -6.113 1.00 0.00 H ATOM 803 HD22 LEU A 120 7.166 -5.482 -4.421 1.00 0.00 H ATOM 804 HD23 LEU A 120 6.051 -6.765 -4.952 1.00 0.00 H ATOM 805 HD11 LEU A 120 3.858 -4.546 -6.911 1.00 0.00 H ATOM 806 HD12 LEU A 120 5.213 -5.468 -7.607 1.00 0.00 H ATOM 807 HD13 LEU A 120 4.148 -6.227 -6.399 1.00 0.00 H ATOM 808 H LEU A 120 6.306 -2.644 -3.657 1.00 0.00 H ATOM 809 N ASN A 121 3.293 -2.584 -4.768 1.00 0.00 N ATOM 810 CA ASN A 121 1.839 -2.690 -4.821 1.00 0.00 C ATOM 811 C ASN A 121 1.191 -1.377 -4.466 1.00 0.00 C ATOM 812 O ASN A 121 -0.038 -1.257 -4.467 1.00 0.00 O ATOM 813 CB ASN A 121 1.286 -3.801 -3.904 1.00 0.00 C ATOM 814 CG ASN A 121 1.451 -5.203 -4.442 1.00 0.00 C ATOM 815 OD1 ASN A 121 1.570 -5.410 -5.634 1.00 0.00 O ATOM 816 ND2 ASN A 121 1.369 -6.174 -3.583 1.00 0.00 N ATOM 817 HA ASN A 121 1.592 -2.956 -5.849 1.00 0.00 H ATOM 818 HB2 ASN A 121 1.804 -3.741 -2.947 1.00 0.00 H ATOM 819 HB3 ASN A 121 0.222 -3.618 -3.752 1.00 0.00 H ATOM 820 HD22 ASN A 121 1.268 -5.964 -2.569 1.00 0.00 H ATOM 821 HD21 ASN A 121 1.405 -7.161 -3.909 1.00 0.00 H ATOM 822 H ASN A 121 3.778 -2.779 -3.869 1.00 0.00 H ATOM 823 N LEU A 122 2.000 -0.399 -4.151 1.00 0.00 N ATOM 824 CA LEU A 122 1.495 0.894 -3.833 1.00 0.00 C ATOM 825 C LEU A 122 1.486 1.749 -5.072 1.00 0.00 C ATOM 826 O LEU A 122 2.476 1.819 -5.811 1.00 0.00 O ATOM 827 CB LEU A 122 2.320 1.533 -2.724 1.00 0.00 C ATOM 828 CG LEU A 122 2.289 0.815 -1.386 1.00 0.00 C ATOM 829 CD1 LEU A 122 3.103 1.571 -0.356 1.00 0.00 C ATOM 830 CD2 LEU A 122 0.859 0.638 -0.914 1.00 0.00 C ATOM 831 HA LEU A 122 0.472 0.803 -3.468 1.00 0.00 H ATOM 832 HB2 LEU A 122 3.357 1.575 -3.058 1.00 0.00 H ATOM 833 HB3 LEU A 122 1.948 2.546 -2.570 1.00 0.00 H ATOM 834 HG LEU A 122 2.734 -0.172 -1.513 1.00 0.00 H ATOM 835 HD21 LEU A 122 0.390 1.616 -0.804 1.00 0.00 H ATOM 836 HD22 LEU A 122 0.306 0.049 -1.646 1.00 0.00 H ATOM 837 HD23 LEU A 122 0.856 0.122 0.046 1.00 0.00 H ATOM 838 HD11 LEU A 122 4.137 1.644 -0.694 1.00 0.00 H ATOM 839 HD12 LEU A 122 2.689 2.571 -0.230 1.00 0.00 H ATOM 840 HD13 LEU A 122 3.067 1.039 0.595 1.00 0.00 H ATOM 841 H LEU A 122 3.026 -0.568 -4.132 1.00 0.00 H ATOM 842 N LYS A 123 0.379 2.379 -5.308 1.00 0.00 N ATOM 843 CA LYS A 123 0.199 3.196 -6.479 1.00 0.00 C ATOM 844 C LYS A 123 0.048 4.644 -6.072 1.00 0.00 C ATOM 845 O LYS A 123 -0.383 4.933 -4.944 1.00 0.00 O ATOM 846 CB LYS A 123 -1.046 2.760 -7.251 1.00 0.00 C ATOM 847 CG LYS A 123 -1.130 1.289 -7.553 1.00 0.00 C ATOM 848 CD LYS A 123 -2.344 0.992 -8.401 1.00 0.00 C ATOM 849 CE LYS A 123 -2.503 -0.499 -8.681 1.00 0.00 C ATOM 850 NZ LYS A 123 -1.346 -1.069 -9.401 1.00 0.00 N ATOM 851 HA LYS A 123 1.074 3.080 -7.119 1.00 0.00 H ATOM 852 HB2 LYS A 123 -1.921 3.034 -6.662 1.00 0.00 H ATOM 853 HB3 LYS A 123 -1.063 3.300 -8.198 1.00 0.00 H ATOM 854 HG2 LYS A 123 -0.233 0.981 -8.090 1.00 0.00 H ATOM 855 HG3 LYS A 123 -1.201 0.734 -6.618 1.00 0.00 H ATOM 856 HD2 LYS A 123 -3.232 1.348 -7.879 1.00 0.00 H ATOM 857 HD3 LYS A 123 -2.247 1.519 -9.350 1.00 0.00 H ATOM 858 HE2 LYS A 123 -3.398 -0.647 -9.285 1.00 0.00 H ATOM 859 HE3 LYS A 123 -2.616 -1.023 -7.732 1.00 0.00 H ATOM 860 HZ1 LYS A 123 -1.233 -0.583 -10.313 1.00 0.00 H ATOM 861 HZ2 LYS A 123 -0.486 -0.941 -8.830 1.00 0.00 H ATOM 862 HZ3 LYS A 123 -1.507 -2.083 -9.565 1.00 0.00 H ATOM 863 H LYS A 123 -0.405 2.292 -4.630 1.00 0.00 H ATOM 864 N PRO A 124 0.385 5.576 -6.970 1.00 0.00 N ATOM 865 CA PRO A 124 0.262 6.994 -6.704 1.00 0.00 C ATOM 866 C PRO A 124 -1.193 7.421 -6.705 1.00 0.00 C ATOM 867 O PRO A 124 -2.027 6.879 -7.458 1.00 0.00 O ATOM 868 CB PRO A 124 1.026 7.655 -7.850 1.00 0.00 C ATOM 869 CG PRO A 124 0.973 6.670 -8.967 1.00 0.00 C ATOM 870 CD PRO A 124 0.903 5.310 -8.331 1.00 0.00 C ATOM 871 HA PRO A 124 0.654 7.272 -5.726 1.00 0.00 H ATOM 872 HD3 PRO A 124 0.226 4.658 -8.883 1.00 0.00 H ATOM 873 HD2 PRO A 124 1.891 4.851 -8.287 1.00 0.00 H ATOM 874 HG3 PRO A 124 1.867 6.752 -9.585 1.00 0.00 H ATOM 875 HG2 PRO A 124 0.090 6.845 -9.582 1.00 0.00 H ATOM 876 HB2 PRO A 124 0.548 8.590 -8.141 1.00 0.00 H ATOM 877 HB3 PRO A 124 2.058 7.851 -7.560 1.00 0.00 H ATOM 878 N VAL A 125 -1.500 8.355 -5.872 1.00 0.00 N ATOM 879 CA VAL A 125 -2.847 8.843 -5.737 1.00 0.00 C ATOM 880 C VAL A 125 -3.072 10.055 -6.606 1.00 0.00 C ATOM 881 O VAL A 125 -2.151 10.541 -7.293 1.00 0.00 O ATOM 882 CB VAL A 125 -3.150 9.238 -4.281 1.00 0.00 C ATOM 883 CG1 VAL A 125 -3.151 8.026 -3.399 1.00 0.00 C ATOM 884 CG2 VAL A 125 -2.123 10.233 -3.793 1.00 0.00 C ATOM 885 HA VAL A 125 -3.509 8.034 -6.047 1.00 0.00 H ATOM 886 HB VAL A 125 -4.138 9.697 -4.242 1.00 0.00 H ATOM 887 HG11 VAL A 125 -3.914 7.328 -3.744 1.00 0.00 H ATOM 888 HG12 VAL A 125 -2.173 7.547 -3.441 1.00 0.00 H ATOM 889 HG13 VAL A 125 -3.367 8.325 -2.373 1.00 0.00 H ATOM 890 HG21 VAL A 125 -1.131 9.784 -3.845 1.00 0.00 H ATOM 891 HG22 VAL A 125 -2.154 11.123 -4.421 1.00 0.00 H ATOM 892 HG23 VAL A 125 -2.346 10.507 -2.762 1.00 0.00 H ATOM 893 H VAL A 125 -0.752 8.768 -5.280 1.00 0.00 H ATOM 894 N GLU A 126 -4.267 10.530 -6.581 1.00 0.00 N ATOM 895 CA GLU A 126 -4.639 11.733 -7.240 1.00 0.00 C ATOM 896 C GLU A 126 -4.871 12.784 -6.169 1.00 0.00 C ATOM 897 O GLU A 126 -5.277 12.437 -5.046 1.00 0.00 O ATOM 898 CB GLU A 126 -5.917 11.536 -8.098 1.00 0.00 C ATOM 899 CG GLU A 126 -7.190 11.131 -7.334 1.00 0.00 C ATOM 900 CD GLU A 126 -7.142 9.743 -6.739 1.00 0.00 C ATOM 901 OE1 GLU A 126 -6.611 9.580 -5.623 1.00 0.00 O ATOM 902 OE2 GLU A 126 -7.643 8.782 -7.376 1.00 0.00 O ATOM 903 HA GLU A 126 -3.848 12.044 -7.922 1.00 0.00 H ATOM 904 HB2 GLU A 126 -6.121 12.475 -8.612 1.00 0.00 H ATOM 905 HB3 GLU A 126 -5.708 10.759 -8.833 1.00 0.00 H ATOM 906 HG2 GLU A 126 -7.345 11.845 -6.525 1.00 0.00 H ATOM 907 HG3 GLU A 126 -8.032 11.178 -8.024 1.00 0.00 H ATOM 908 H GLU A 126 -4.996 10.009 -6.053 1.00 0.00 H ATOM 909 N GLU A 127 -4.552 14.032 -6.479 1.00 0.00 N ATOM 910 CA GLU A 127 -4.779 15.174 -5.574 1.00 0.00 C ATOM 911 C GLU A 127 -3.961 15.050 -4.264 1.00 0.00 C ATOM 912 O GLU A 127 -4.336 15.617 -3.230 1.00 0.00 O ATOM 913 CB GLU A 127 -6.286 15.312 -5.256 1.00 0.00 C ATOM 914 CG GLU A 127 -7.176 15.470 -6.482 1.00 0.00 C ATOM 915 CD GLU A 127 -6.938 16.753 -7.229 1.00 0.00 C ATOM 916 OE1 GLU A 127 -5.951 16.852 -7.986 1.00 0.00 O ATOM 917 OE2 GLU A 127 -7.738 17.691 -7.076 1.00 0.00 O ATOM 918 HA GLU A 127 -4.436 16.072 -6.087 1.00 0.00 H ATOM 919 HB2 GLU A 127 -6.604 14.420 -4.716 1.00 0.00 H ATOM 920 HB3 GLU A 127 -6.422 16.187 -4.621 1.00 0.00 H ATOM 921 HG2 GLU A 127 -6.986 14.636 -7.157 1.00 0.00 H ATOM 922 HG3 GLU A 127 -8.217 15.445 -6.160 1.00 0.00 H ATOM 923 H GLU A 127 -4.120 14.215 -7.407 1.00 0.00 H ATOM 924 N GLY A 128 -2.852 14.348 -4.310 1.00 0.00 N ATOM 925 CA GLY A 128 -2.031 14.205 -3.136 1.00 0.00 C ATOM 926 C GLY A 128 -0.814 13.381 -3.420 1.00 0.00 C ATOM 927 O GLY A 128 -0.283 12.731 -2.494 1.00 0.00 O ATOM 928 HA3 GLY A 128 -2.613 13.720 -2.352 1.00 0.00 H ATOM 929 HA2 GLY A 128 -1.720 15.193 -2.797 1.00 0.00 H ATOM 930 OXT GLY A 128 -0.385 13.343 -4.590 1.00 0.00 O ATOM 931 H GLY A 128 -2.565 13.893 -5.200 1.00 0.00 H TER 932 GLY A 128 HETATM 933 N UNN A 1 -17.123 -5.387 -0.244 1.00 0.23 N HETATM 934 CA UNN A 1 -17.134 -4.333 0.755 1.00 0.03 C HETATM 935 CB UNN A 1 -15.736 -4.148 1.342 1.00 0.01 C HETATM 936 CG UNN A 1 -15.657 -3.091 2.403 1.00 -0.01 C HETATM 937 CD UNN A 1 -14.272 -2.965 2.960 1.00 0.06 C HETATM 938 NE UNN A 1 -13.335 -2.527 1.939 1.00 -0.27 N HETATM 939 CZ UNN A 1 -12.090 -2.202 2.159 1.00 0.29 C HETATM 940 NH1 UNN A 1 -11.615 -2.276 3.444 1.00 -0.27 N HETATM 941 CQ1 UNN A 1 -10.291 -1.982 4.009 1.00 0.05 C HETATM 942 H UNN A 1 -9.546 -2.626 3.541 1.00 0.07 H HETATM 943 H UNN A 1 -10.041 -0.938 3.821 1.00 0.07 H HETATM 944 H UNN A 1 -10.307 -2.165 5.083 1.00 0.07 H HETATM 945 H UNN A 1 -12.303 -2.591 4.128 1.00 0.26 H HETATM 946 NH2 UNN A 1 -11.346 -1.838 1.088 1.00 -0.27 N HETATM 947 CQ2 UNN A 1 -9.953 -1.423 0.984 1.00 0.05 C HETATM 948 H UNN A 1 -9.796 -0.527 1.585 1.00 0.07 H HETATM 949 H UNN A 1 -9.309 -2.224 1.347 1.00 0.07 H HETATM 950 H UNN A 1 -9.716 -1.209 -0.058 1.00 0.07 H HETATM 951 H UNN A 1 -11.848 -1.858 0.200 1.00 0.26 H HETATM 952 H UNN A 1 -13.675 -2.469 0.979 1.00 0.26 H HETATM 953 H UNN A 1 -13.955 -3.940 3.329 1.00 0.07 H HETATM 954 H UNN A 1 -14.284 -2.227 3.762 1.00 0.07 H HETATM 955 H UNN A 1 -16.329 -3.369 3.215 1.00 0.03 H HETATM 956 H UNN A 1 -15.935 -2.136 1.957 1.00 0.03 H HETATM 957 H UNN A 1 -15.081 -3.839 0.527 1.00 0.03 H HETATM 958 H UNN A 1 -15.451 -5.093 1.804 1.00 0.03 H HETATM 959 C UNN A 1 -17.595 -3.065 0.098 1.00 0.08 C HETATM 960 O UNN A 1 -18.622 -2.500 0.520 1.00 -0.56 O HETATM 961 OXT UNN A 1 -16.946 -2.634 -0.869 1.00 -0.56 O HETATM 962 H UNN A 1 -17.810 -4.597 1.569 1.00 0.10 H HETATM 963 H UNN A 1 -16.811 -6.258 0.186 1.00 0.20 H HETATM 964 H UNN A 1 -18.064 -5.509 -0.618 1.00 0.20 H HETATM 965 H UNN A 1 -16.486 -5.132 -0.999 1.00 0.20 H CONECT 1 2 10 11 12 CONECT 10 1 CONECT 11 1 CONECT 12 1 CONECT 933 934 963 964 965 CONECT 934 933 935 959 962 CONECT 935 934 936 957 958 CONECT 936 935 937 955 956 CONECT 937 936 938 953 954 CONECT 938 937 939 952 CONECT 939 938 940 946 CONECT 940 939 941 945 CONECT 941 940 942 943 944 CONECT 942 941 CONECT 943 941 CONECT 944 941 CONECT 945 940 CONECT 946 939 947 951 CONECT 947 946 948 949 950 CONECT 948 947 CONECT 949 947 CONECT 950 947 CONECT 951 946 CONECT 952 938 CONECT 953 937 CONECT 954 937 CONECT 955 936 CONECT 956 936 CONECT 957 935 CONECT 958 935 CONECT 959 934 960 961 CONECT 960 959 CONECT 961 959 CONECT 962 934 CONECT 963 933 CONECT 964 933 CONECT 965 933 MASTER 0 0 0 0 0 0 0 0 964 1 37 5 END
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Structure:
Ligand 2D
Ligand 3D
Protein
Pocket-Ligand
Protein-Ligand
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Related entries of code: 4a4f
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
4a4h
RCSB PDB
PDBbind
64aa, >4A4H_1|Chain... at 100%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
4a4e
RCSB PDB
PDBbind
2MR
Entry Information
PDB ID
4a4f
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
SURVIVAL OF MOTOR NEURON-RELATED-SPLICING FACTOR 30 (SPF30 Tudor domain)
Ligand Name
2MR
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=1.317mM
Release Year
2011
Protein/NA Sequence
Check fasta file
Primary Reference
(2011) Nat.Struct.Mol.Biol. Vol. 18: pp. 1414
Ligand Properties
Formula
C
8
H
2
0
N
4
O
2
Molecular Weight
204.270
Exact Mass
204.159
No. of atoms
34
No. of bonds
33
Polar Surface Area
102.97
LOGP Value
-2.84 (
Computed with XLOGP3
)
-2.88 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 6
No. of Rings: 0
Canonical SMILES
CNC(=[NH+]CCC[C@@H](C(=O)O)[NH3+])NC
InChI String
InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/p+2/t6-/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):
O75940
Entrez Gene ID
NCBI Entrez Gene ID:
10285
ASD
Information of known allosteric effects of PDB entries
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times since Nov 2007.
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