Browse entries in the PDBbind-CN Database
HEADER 2MWY_COMPLEX COMPND 2MWY_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 89 GLN ILE ASN GLN VAL ARG PRO LYS LEU PRO LEU LEU LYS SEQRES 2 A 89 ILE LEU HIS ALA ALA GLY ALA GLN GLY GLU MET PHE THR SEQRES 3 A 89 VAL LYS GLU VAL MET HIS TYR LEU GLY GLN TYR ILE MET SEQRES 4 A 89 VAL LYS GLN LEU TYR ASP GLN GLN GLU GLN HIS MET VAL SEQRES 5 A 89 TYR CYS GLY GLY ASP LEU LEU GLY GLU LEU LEU GLY ARG SEQRES 6 A 89 GLN SER PHE SER VAL LYS ASP PRO SER PRO LEU TYR ASP SEQRES 7 A 89 MET LEU ARG LYS ASN LEU VAL THR LEU ALA THR HET SER A 90 249 ATOM 1 N GLN A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA GLN A 1 2.092 0.001 -1.242 1.00 0.00 C ATOM 3 C GLN A 1 3.591 0.007 -0.960 1.00 0.00 C ATOM 4 O GLN A 1 4.374 -0.591 -1.699 1.00 0.00 O ATOM 5 CB GLN A 1 1.717 1.213 -2.096 1.00 0.00 C ATOM 6 CG GLN A 1 0.222 1.481 -2.147 1.00 0.00 C ATOM 7 CD GLN A 1 -0.557 0.332 -2.756 1.00 0.00 C ATOM 8 OE1 GLN A 1 -0.087 -0.330 -3.682 1.00 0.00 O ATOM 9 NE2 GLN A 1 -1.754 0.087 -2.237 1.00 0.00 N ATOM 10 HE22 GLN A 1 -2.111 0.672 -1.455 1.00 0.00 H ATOM 11 HE21 GLN A 1 -2.334 -0.690 -2.612 1.00 0.00 H ATOM 12 HN3 GLN A 1 1.563 0.851 0.550 1.00 0.00 H ATOM 13 HN2 GLN A 1 1.569 -0.848 0.552 1.00 0.00 H ATOM 14 HN1 GLN A 1 0.312 -0.004 -0.219 1.00 0.00 H ATOM 15 N ILE A 2 3.983 0.686 0.112 1.00 0.00 N ATOM 16 CA ILE A 2 5.388 0.769 0.492 1.00 0.00 C ATOM 17 C ILE A 2 6.107 -0.551 0.233 1.00 0.00 C ATOM 18 O ILE A 2 5.848 -1.551 0.902 1.00 0.00 O ATOM 19 CB ILE A 2 5.549 1.147 1.976 1.00 0.00 C ATOM 20 CG1 ILE A 2 4.930 0.069 2.869 1.00 0.00 C ATOM 21 CG2 ILE A 2 4.912 2.501 2.251 1.00 0.00 C ATOM 22 CD1 ILE A 2 5.949 -0.716 3.664 1.00 0.00 C ATOM 23 H ILE A 2 3.270 1.170 0.694 1.00 0.00 H ATOM 24 N ASN A 3 7.011 -0.545 -0.740 1.00 0.00 N ATOM 25 CA ASN A 3 7.769 -1.743 -1.086 1.00 0.00 C ATOM 26 C ASN A 3 9.255 -1.546 -0.805 1.00 0.00 C ATOM 27 O ASN A 3 9.688 -0.453 -0.441 1.00 0.00 O ATOM 28 CB ASN A 3 7.559 -2.095 -2.560 1.00 0.00 C ATOM 29 CG ASN A 3 6.891 -3.444 -2.743 1.00 0.00 C ATOM 30 OD1 ASN A 3 7.255 -4.215 -3.631 1.00 0.00 O ATOM 31 ND2 ASN A 3 5.908 -3.736 -1.899 1.00 0.00 N ATOM 32 HD22 ASN A 3 5.634 -3.053 -1.164 1.00 0.00 H ATOM 33 HD21 ASN A 3 5.412 -4.647 -1.973 1.00 0.00 H ATOM 34 H ASN A 3 7.183 0.334 -1.268 1.00 0.00 H ATOM 35 N GLN A 4 10.030 -2.612 -0.977 1.00 0.00 N ATOM 36 CA GLN A 4 11.468 -2.556 -0.742 1.00 0.00 C ATOM 37 C GLN A 4 12.166 -1.737 -1.823 1.00 0.00 C ATOM 38 O GLN A 4 11.659 -1.600 -2.937 1.00 0.00 O ATOM 39 CB GLN A 4 12.055 -3.968 -0.698 1.00 0.00 C ATOM 40 CG GLN A 4 11.233 -4.942 0.131 1.00 0.00 C ATOM 41 CD GLN A 4 10.348 -5.831 -0.720 1.00 0.00 C ATOM 42 OE1 GLN A 4 10.835 -6.694 -1.452 1.00 0.00 O ATOM 43 NE2 GLN A 4 9.040 -5.625 -0.629 1.00 0.00 N ATOM 44 HE22 GLN A 4 8.673 -4.885 0.002 1.00 0.00 H ATOM 45 HE21 GLN A 4 8.382 -6.204 -1.189 1.00 0.00 H ATOM 46 H GLN A 4 9.601 -3.507 -1.287 1.00 0.00 H ATOM 47 N VAL A 5 13.331 -1.193 -1.487 1.00 0.00 N ATOM 48 CA VAL A 5 14.099 -0.388 -2.430 1.00 0.00 C ATOM 49 C VAL A 5 15.596 -0.622 -2.261 1.00 0.00 C ATOM 50 O VAL A 5 16.039 -1.169 -1.251 1.00 0.00 O ATOM 51 CB VAL A 5 13.803 1.114 -2.256 1.00 0.00 C ATOM 52 CG1 VAL A 5 12.518 1.317 -1.466 1.00 0.00 C ATOM 53 CG2 VAL A 5 14.971 1.812 -1.577 1.00 0.00 C ATOM 54 H VAL A 5 13.704 -1.345 -0.528 1.00 0.00 H ATOM 55 N ARG A 6 16.370 -0.204 -3.257 1.00 0.00 N ATOM 56 CA ARG A 6 17.818 -0.369 -3.219 1.00 0.00 C ATOM 57 C ARG A 6 18.523 0.908 -3.667 1.00 0.00 C ATOM 58 O ARG A 6 18.486 1.289 -4.837 1.00 0.00 O ATOM 59 CB ARG A 6 18.243 -1.538 -4.110 1.00 0.00 C ATOM 60 CG ARG A 6 18.069 -2.898 -3.455 1.00 0.00 C ATOM 61 CD ARG A 6 18.329 -4.028 -4.439 1.00 0.00 C ATOM 62 NE ARG A 6 19.469 -4.849 -4.041 1.00 0.00 N ATOM 63 CZ ARG A 6 19.805 -5.983 -4.645 1.00 0.00 C ATOM 64 NH1 ARG A 6 19.092 -6.428 -5.671 1.00 0.00 N ATOM 65 NH2 ARG A 6 20.856 -6.675 -4.224 1.00 0.00 N ATOM 66 HE ARG A 6 20.050 -4.528 -3.240 1.00 0.00 H ATOM 67 HH12 ARG A 6 19.357 -7.316 -6.142 1.00 0.00 H ATOM 68 HH11 ARG A 6 18.268 -5.889 -6.004 1.00 0.00 H ATOM 69 HH22 ARG A 6 21.118 -7.563 -4.698 1.00 0.00 H ATOM 70 HH21 ARG A 6 21.418 -6.330 -3.420 1.00 0.00 H ATOM 71 H ARG A 6 15.932 0.252 -4.083 1.00 0.00 H ATOM 72 N PRO A 7 19.180 1.587 -2.715 1.00 0.00 N ATOM 73 CA PRO A 7 19.905 2.832 -2.987 1.00 0.00 C ATOM 74 C PRO A 7 21.158 2.601 -3.824 1.00 0.00 C ATOM 75 O PRO A 7 22.116 1.976 -3.368 1.00 0.00 O ATOM 76 CB PRO A 7 20.280 3.336 -1.591 1.00 0.00 C ATOM 77 CG PRO A 7 20.317 2.112 -0.743 1.00 0.00 C ATOM 78 CD PRO A 7 19.266 1.191 -1.299 1.00 0.00 C ATOM 79 N LYS A 8 21.146 3.109 -5.052 1.00 0.00 N ATOM 80 CA LYS A 8 22.282 2.960 -5.954 1.00 0.00 C ATOM 81 C LYS A 8 23.519 3.652 -5.389 1.00 0.00 C ATOM 82 O LYS A 8 23.651 3.817 -4.176 1.00 0.00 O ATOM 83 CB LYS A 8 21.945 3.537 -7.331 1.00 0.00 C ATOM 84 CG LYS A 8 20.538 3.211 -7.800 1.00 0.00 C ATOM 85 CD LYS A 8 20.374 3.463 -9.289 1.00 0.00 C ATOM 86 CE LYS A 8 19.494 2.406 -9.940 1.00 0.00 C ATOM 87 NZ LYS A 8 20.057 1.939 -11.237 1.00 0.00 N ATOM 88 HZ1 LYS A 8 20.137 2.745 -11.889 1.00 0.00 H ATOM 89 HZ2 LYS A 8 20.998 1.527 -11.077 1.00 0.00 H ATOM 90 HZ3 LYS A 8 19.428 1.220 -11.648 1.00 0.00 H ATOM 91 H LYS A 8 20.305 3.626 -5.378 1.00 0.00 H ATOM 92 N LEU A 9 24.421 4.056 -6.276 1.00 0.00 N ATOM 93 CA LEU A 9 25.648 4.732 -5.867 1.00 0.00 C ATOM 94 C LEU A 9 25.344 6.119 -5.310 1.00 0.00 C ATOM 95 O LEU A 9 25.558 6.402 -4.131 1.00 0.00 O ATOM 96 CB LEU A 9 26.611 4.843 -7.049 1.00 0.00 C ATOM 97 CG LEU A 9 27.619 3.704 -7.204 1.00 0.00 C ATOM 98 CD1 LEU A 9 28.708 4.085 -8.195 1.00 0.00 C ATOM 99 CD2 LEU A 9 28.225 3.341 -5.856 1.00 0.00 C ATOM 100 H LEU A 9 24.249 3.886 -7.287 1.00 0.00 H ATOM 101 N PRO A 10 24.832 7.006 -6.176 1.00 0.00 N ATOM 102 CA PRO A 10 24.486 8.378 -5.793 1.00 0.00 C ATOM 103 C PRO A 10 23.274 8.433 -4.869 1.00 0.00 C ATOM 104 O PRO A 10 22.880 9.506 -4.410 1.00 0.00 O ATOM 105 CB PRO A 10 24.169 9.050 -7.131 1.00 0.00 C ATOM 106 CG PRO A 10 23.751 7.935 -8.026 1.00 0.00 C ATOM 107 CD PRO A 10 24.551 6.737 -7.597 1.00 0.00 C ATOM 108 N LEU A 11 22.688 7.272 -4.600 1.00 0.00 N ATOM 109 CA LEU A 11 21.520 7.188 -3.729 1.00 0.00 C ATOM 110 C LEU A 11 21.905 6.660 -2.351 1.00 0.00 C ATOM 111 O LEU A 11 21.256 6.971 -1.352 1.00 0.00 O ATOM 112 CB LEU A 11 20.456 6.285 -4.356 1.00 0.00 C ATOM 113 CG LEU A 11 19.773 6.824 -5.612 1.00 0.00 C ATOM 114 CD1 LEU A 11 18.282 6.522 -5.580 1.00 0.00 C ATOM 115 CD2 LEU A 11 20.013 8.320 -5.750 1.00 0.00 C ATOM 116 H LEU A 11 23.071 6.401 -5.020 1.00 0.00 H ATOM 117 N LEU A 12 22.966 5.862 -2.305 1.00 0.00 N ATOM 118 CA LEU A 12 23.440 5.292 -1.048 1.00 0.00 C ATOM 119 C LEU A 12 24.075 6.365 -0.169 1.00 0.00 C ATOM 120 O LEU A 12 23.753 6.484 1.013 1.00 0.00 O ATOM 121 CB LEU A 12 24.451 4.176 -1.321 1.00 0.00 C ATOM 122 CG LEU A 12 24.889 3.356 -0.107 1.00 0.00 C ATOM 123 CD1 LEU A 12 23.712 3.113 0.826 1.00 0.00 C ATOM 124 CD2 LEU A 12 25.503 2.036 -0.548 1.00 0.00 C ATOM 125 H LEU A 12 23.471 5.638 -3.186 1.00 0.00 H ATOM 126 N LYS A 13 24.977 7.145 -0.754 1.00 0.00 N ATOM 127 CA LYS A 13 25.655 8.211 -0.026 1.00 0.00 C ATOM 128 C LYS A 13 24.647 9.162 0.610 1.00 0.00 C ATOM 129 O LYS A 13 24.912 9.752 1.658 1.00 0.00 O ATOM 130 CB LYS A 13 26.583 8.986 -0.964 1.00 0.00 C ATOM 131 CG LYS A 13 26.002 9.206 -2.350 1.00 0.00 C ATOM 132 CD LYS A 13 25.969 10.681 -2.714 1.00 0.00 C ATOM 133 CE LYS A 13 27.152 11.066 -3.590 1.00 0.00 C ATOM 134 NZ LYS A 13 28.417 11.148 -2.809 1.00 0.00 N ATOM 135 HZ1 LYS A 13 28.316 11.865 -2.063 1.00 0.00 H ATOM 136 HZ2 LYS A 13 28.617 10.223 -2.378 1.00 0.00 H ATOM 137 HZ3 LYS A 13 29.198 11.413 -3.443 1.00 0.00 H ATOM 138 H LYS A 13 25.205 6.991 -1.757 1.00 0.00 H ATOM 139 N ILE A 14 23.491 9.305 -0.029 1.00 0.00 N ATOM 140 CA ILE A 14 22.443 10.183 0.477 1.00 0.00 C ATOM 141 C ILE A 14 21.961 9.729 1.851 1.00 0.00 C ATOM 142 O ILE A 14 21.961 10.504 2.808 1.00 0.00 O ATOM 143 CB ILE A 14 21.240 10.236 -0.484 1.00 0.00 C ATOM 144 CG1 ILE A 14 21.718 10.447 -1.923 1.00 0.00 C ATOM 145 CG2 ILE A 14 20.280 11.341 -0.071 1.00 0.00 C ATOM 146 CD1 ILE A 14 20.628 10.921 -2.858 1.00 0.00 C ATOM 147 H ILE A 14 23.330 8.778 -0.911 1.00 0.00 H ATOM 148 N LEU A 15 21.553 8.468 1.941 1.00 0.00 N ATOM 149 CA LEU A 15 21.070 7.909 3.199 1.00 0.00 C ATOM 150 C LEU A 15 22.215 7.731 4.191 1.00 0.00 C ATOM 151 O LEU A 15 22.041 7.916 5.396 1.00 0.00 O ATOM 152 CB LEU A 15 20.381 6.566 2.952 1.00 0.00 C ATOM 153 CG LEU A 15 19.578 6.451 1.656 1.00 0.00 C ATOM 154 CD1 LEU A 15 18.815 5.137 1.615 1.00 0.00 C ATOM 155 CD2 LEU A 15 18.625 7.629 1.514 1.00 0.00 C ATOM 156 H LEU A 15 21.579 7.865 1.094 1.00 0.00 H ATOM 157 N HIS A 16 23.387 7.373 3.676 1.00 0.00 N ATOM 158 CA HIS A 16 24.563 7.173 4.516 1.00 0.00 C ATOM 159 C HIS A 16 24.888 8.438 5.306 1.00 0.00 C ATOM 160 O HIS A 16 25.086 8.390 6.519 1.00 0.00 O ATOM 161 CB HIS A 16 25.764 6.769 3.662 1.00 0.00 C ATOM 162 CG HIS A 16 25.852 5.295 3.411 1.00 0.00 C ATOM 163 ND1 HIS A 16 27.049 4.617 3.314 1.00 0.00 N ATOM 164 CD2 HIS A 16 24.881 4.367 3.240 1.00 0.00 C ATOM 165 CE1 HIS A 16 26.811 3.337 3.092 1.00 0.00 C ATOM 166 NE2 HIS A 16 25.503 3.158 3.043 1.00 0.00 N ATOM 167 H HIS A 16 23.468 7.232 2.649 1.00 0.00 H ATOM 168 N ALA A 17 24.941 9.568 4.607 1.00 0.00 N ATOM 169 CA ALA A 17 25.241 10.845 5.243 1.00 0.00 C ATOM 170 C ALA A 17 24.134 11.250 6.210 1.00 0.00 C ATOM 171 O ALA A 17 24.307 12.160 7.021 1.00 0.00 O ATOM 172 CB ALA A 17 25.445 11.924 4.190 1.00 0.00 C ATOM 173 H ALA A 17 24.764 9.540 3.583 1.00 0.00 H ATOM 174 N ALA A 18 22.997 10.569 6.120 1.00 0.00 N ATOM 175 CA ALA A 18 21.862 10.857 6.988 1.00 0.00 C ATOM 176 C ALA A 18 21.792 9.868 8.147 1.00 0.00 C ATOM 177 O ALA A 18 20.853 9.893 8.941 1.00 0.00 O ATOM 178 CB ALA A 18 20.567 10.830 6.190 1.00 0.00 C ATOM 179 H ALA A 18 22.915 9.811 5.412 1.00 0.00 H ATOM 180 N GLY A 19 22.793 8.997 8.236 1.00 0.00 N ATOM 181 CA GLY A 19 22.824 8.011 9.301 1.00 0.00 C ATOM 182 C GLY A 19 22.411 6.632 8.827 1.00 0.00 C ATOM 183 O GLY A 19 22.108 5.755 9.636 1.00 0.00 O ATOM 184 H GLY A 19 23.561 9.022 7.536 1.00 0.00 H ATOM 185 N ALA A 20 22.398 6.439 7.512 1.00 0.00 N ATOM 186 CA ALA A 20 22.019 5.157 6.931 1.00 0.00 C ATOM 187 C ALA A 20 23.249 4.312 6.616 1.00 0.00 C ATOM 188 O ALA A 20 24.381 4.783 6.728 1.00 0.00 O ATOM 189 CB ALA A 20 21.188 5.372 5.675 1.00 0.00 C ATOM 190 H ALA A 20 22.665 7.222 6.882 1.00 0.00 H ATOM 191 N GLN A 21 23.018 3.064 6.224 1.00 0.00 N ATOM 192 CA GLN A 21 24.109 2.154 5.894 1.00 0.00 C ATOM 193 C GLN A 21 23.571 0.832 5.357 1.00 0.00 C ATOM 194 O GLN A 21 22.639 0.256 5.916 1.00 0.00 O ATOM 195 CB GLN A 21 24.980 1.900 7.126 1.00 0.00 C ATOM 196 CG GLN A 21 26.471 1.928 6.833 1.00 0.00 C ATOM 197 CD GLN A 21 27.154 3.159 7.398 1.00 0.00 C ATOM 198 OE1 GLN A 21 27.960 3.066 8.323 1.00 0.00 O ATOM 199 NE2 GLN A 21 26.833 4.321 6.842 1.00 0.00 N ATOM 200 HE22 GLN A 21 26.146 4.352 6.062 1.00 0.00 H ATOM 201 HE21 GLN A 21 27.268 5.200 7.187 1.00 0.00 H ATOM 202 H GLN A 21 22.036 2.728 6.151 1.00 0.00 H ATOM 203 N GLY A 22 24.166 0.356 4.267 1.00 0.00 N ATOM 204 CA GLY A 22 23.733 -0.895 3.671 1.00 0.00 C ATOM 205 C GLY A 22 23.414 -0.755 2.196 1.00 0.00 C ATOM 206 O GLY A 22 23.923 0.145 1.528 1.00 0.00 O ATOM 207 H GLY A 22 24.951 0.886 3.837 1.00 0.00 H ATOM 208 N GLU A 23 22.571 -1.648 1.687 1.00 0.00 N ATOM 209 CA GLU A 23 22.188 -1.620 0.280 1.00 0.00 C ATOM 210 C GLU A 23 20.726 -2.021 0.106 1.00 0.00 C ATOM 211 O GLU A 23 20.280 -2.316 -1.002 1.00 0.00 O ATOM 212 CB GLU A 23 23.085 -2.555 -0.534 1.00 0.00 C ATOM 213 CG GLU A 23 24.569 -2.288 -0.350 1.00 0.00 C ATOM 214 CD GLU A 23 25.438 -3.351 -0.995 1.00 0.00 C ATOM 215 OE1 GLU A 23 24.886 -4.376 -1.446 1.00 0.00 O ATOM 216 OE2 GLU A 23 26.670 -3.156 -1.050 1.00 0.00 O ATOM 217 H GLU A 23 22.175 -2.384 2.307 1.00 0.00 H ATOM 218 N MET A 24 19.985 -2.028 1.210 1.00 0.00 N ATOM 219 CA MET A 24 18.574 -2.392 1.179 1.00 0.00 C ATOM 220 C MET A 24 17.766 -1.513 2.129 1.00 0.00 C ATOM 221 O MET A 24 18.147 -1.315 3.283 1.00 0.00 O ATOM 222 CB MET A 24 18.396 -3.864 1.553 1.00 0.00 C ATOM 223 CG MET A 24 19.623 -4.715 1.270 1.00 0.00 C ATOM 224 SD MET A 24 20.884 -4.563 2.550 1.00 0.00 S ATOM 225 CE MET A 24 22.320 -5.201 1.688 1.00 0.00 C ATOM 226 H MET A 24 20.422 -1.768 2.117 1.00 0.00 H ATOM 227 N PHE A 25 16.648 -0.988 1.637 1.00 0.00 N ATOM 228 CA PHE A 25 15.787 -0.130 2.442 1.00 0.00 C ATOM 229 C PHE A 25 14.391 -0.037 1.834 1.00 0.00 C ATOM 230 O PHE A 25 14.224 -0.113 0.616 1.00 0.00 O ATOM 231 CB PHE A 25 16.397 1.269 2.563 1.00 0.00 C ATOM 232 CG PHE A 25 17.823 1.262 3.032 1.00 0.00 C ATOM 233 CD1 PHE A 25 18.857 1.009 2.145 1.00 0.00 C ATOM 234 CD2 PHE A 25 18.131 1.510 4.360 1.00 0.00 C ATOM 235 CE1 PHE A 25 20.171 1.002 2.574 1.00 0.00 C ATOM 236 CE2 PHE A 25 19.444 1.504 4.795 1.00 0.00 C ATOM 237 CZ PHE A 25 20.465 1.251 3.900 1.00 0.00 C ATOM 238 H PHE A 25 16.381 -1.195 0.653 1.00 0.00 H ATOM 239 N THR A 26 13.389 0.128 2.692 1.00 0.00 N ATOM 240 CA THR A 26 12.006 0.229 2.242 1.00 0.00 C ATOM 241 C THR A 26 11.586 1.685 2.080 1.00 0.00 C ATOM 242 O THR A 26 12.368 2.600 2.340 1.00 0.00 O ATOM 243 CB THR A 26 11.043 -0.465 3.224 1.00 0.00 C ATOM 244 OG1 THR A 26 11.750 -0.865 4.403 1.00 0.00 O ATOM 245 CG2 THR A 26 10.396 -1.681 2.578 1.00 0.00 C ATOM 246 HG1 THR A 26 11.123 -1.310 5.027 1.00 0.00 H ATOM 247 H THR A 26 13.597 0.186 3.709 1.00 0.00 H ATOM 248 N VAL A 27 10.346 1.894 1.649 1.00 0.00 N ATOM 249 CA VAL A 27 9.821 3.241 1.455 1.00 0.00 C ATOM 250 C VAL A 27 9.818 4.024 2.763 1.00 0.00 C ATOM 251 O VAL A 27 10.035 5.236 2.774 1.00 0.00 O ATOM 252 CB VAL A 27 8.390 3.208 0.885 1.00 0.00 C ATOM 253 CG1 VAL A 27 8.087 4.492 0.128 1.00 0.00 C ATOM 254 CG2 VAL A 27 8.201 1.993 -0.011 1.00 0.00 C ATOM 255 H VAL A 27 9.735 1.077 1.445 1.00 0.00 H ATOM 256 N LYS A 28 9.571 3.324 3.865 1.00 0.00 N ATOM 257 CA LYS A 28 9.542 3.952 5.180 1.00 0.00 C ATOM 258 C LYS A 28 10.942 4.372 5.614 1.00 0.00 C ATOM 259 O LYS A 28 11.128 5.444 6.188 1.00 0.00 O ATOM 260 CB LYS A 28 8.942 2.994 6.212 1.00 0.00 C ATOM 261 CG LYS A 28 9.382 1.551 6.030 1.00 0.00 C ATOM 262 CD LYS A 28 8.260 0.693 5.469 1.00 0.00 C ATOM 263 CE LYS A 28 8.638 -0.780 5.457 1.00 0.00 C ATOM 264 NZ LYS A 28 8.480 -1.403 6.801 1.00 0.00 N ATOM 265 HZ1 LYS A 28 9.094 -0.913 7.483 1.00 0.00 H ATOM 266 HZ2 LYS A 28 7.489 -1.322 7.105 1.00 0.00 H ATOM 267 HZ3 LYS A 28 8.748 -2.407 6.750 1.00 0.00 H ATOM 268 H LYS A 28 9.394 2.302 3.787 1.00 0.00 H ATOM 269 N GLU A 29 11.924 3.519 5.335 1.00 0.00 N ATOM 270 CA GLU A 29 13.307 3.804 5.697 1.00 0.00 C ATOM 271 C GLU A 29 13.856 4.968 4.877 1.00 0.00 C ATOM 272 O GLU A 29 14.566 5.829 5.398 1.00 0.00 O ATOM 273 CB GLU A 29 14.178 2.564 5.488 1.00 0.00 C ATOM 274 CG GLU A 29 14.357 1.726 6.743 1.00 0.00 C ATOM 275 CD GLU A 29 14.973 2.511 7.885 1.00 0.00 C ATOM 276 OE1 GLU A 29 15.364 3.676 7.660 1.00 0.00 O ATOM 277 OE2 GLU A 29 15.063 1.962 9.002 1.00 0.00 O ATOM 278 H GLU A 29 11.700 2.628 4.847 1.00 0.00 H ATOM 279 N VAL A 30 13.522 4.987 3.591 1.00 0.00 N ATOM 280 CA VAL A 30 13.979 6.045 2.698 1.00 0.00 C ATOM 281 C VAL A 30 13.346 7.384 3.061 1.00 0.00 C ATOM 282 O VAL A 30 14.036 8.396 3.182 1.00 0.00 O ATOM 283 CB VAL A 30 13.655 5.719 1.228 1.00 0.00 C ATOM 284 CG1 VAL A 30 14.088 6.859 0.319 1.00 0.00 C ATOM 285 CG2 VAL A 30 14.318 4.414 0.814 1.00 0.00 C ATOM 286 H VAL A 30 12.920 4.228 3.212 1.00 0.00 H ATOM 287 N MET A 31 12.029 7.381 3.235 1.00 0.00 N ATOM 288 CA MET A 31 11.302 8.595 3.587 1.00 0.00 C ATOM 289 C MET A 31 11.850 9.203 4.874 1.00 0.00 C ATOM 290 O MET A 31 11.928 10.424 5.012 1.00 0.00 O ATOM 291 CB MET A 31 9.811 8.295 3.745 1.00 0.00 C ATOM 292 CG MET A 31 9.267 8.626 5.126 1.00 0.00 C ATOM 293 SD MET A 31 9.172 10.401 5.427 1.00 0.00 S ATOM 294 CE MET A 31 8.552 10.980 3.849 1.00 0.00 C ATOM 295 H MET A 31 11.504 6.491 3.117 1.00 0.00 H ATOM 296 N HIS A 32 12.229 8.343 5.815 1.00 0.00 N ATOM 297 CA HIS A 32 12.770 8.796 7.091 1.00 0.00 C ATOM 298 C HIS A 32 14.152 9.415 6.907 1.00 0.00 C ATOM 299 O HIS A 32 14.526 10.347 7.618 1.00 0.00 O ATOM 300 CB HIS A 32 12.847 7.631 8.078 1.00 0.00 C ATOM 301 CG HIS A 32 12.808 8.059 9.513 1.00 0.00 C ATOM 302 ND1 HIS A 32 11.840 7.633 10.399 1.00 0.00 N ATOM 303 CD2 HIS A 32 13.626 8.877 10.216 1.00 0.00 C ATOM 304 CE1 HIS A 32 12.064 8.173 11.584 1.00 0.00 C ATOM 305 NE2 HIS A 32 13.142 8.932 11.500 1.00 0.00 N ATOM 306 H HIS A 32 12.137 7.323 5.636 1.00 0.00 H ATOM 307 N TYR A 33 14.907 8.889 5.948 1.00 0.00 N ATOM 308 CA TYR A 33 16.249 9.388 5.672 1.00 0.00 C ATOM 309 C TYR A 33 16.194 10.723 4.937 1.00 0.00 C ATOM 310 O TYR A 33 16.988 11.626 5.204 1.00 0.00 O ATOM 311 CB TYR A 33 17.034 8.369 4.844 1.00 0.00 C ATOM 312 CG TYR A 33 17.357 7.098 5.596 1.00 0.00 C ATOM 313 CD1 TYR A 33 17.914 7.143 6.868 1.00 0.00 C ATOM 314 CD2 TYR A 33 17.108 5.852 5.034 1.00 0.00 C ATOM 315 CE1 TYR A 33 18.212 5.984 7.559 1.00 0.00 C ATOM 316 CE2 TYR A 33 17.401 4.688 5.718 1.00 0.00 C ATOM 317 CZ TYR A 33 17.953 4.759 6.979 1.00 0.00 C ATOM 318 OH TYR A 33 18.249 3.602 7.663 1.00 0.00 O ATOM 319 HH TYR A 33 17.421 3.075 7.791 1.00 0.00 H ATOM 320 H TYR A 33 14.532 8.102 5.381 1.00 0.00 H ATOM 321 N LEU A 34 15.250 10.842 4.010 1.00 0.00 N ATOM 322 CA LEU A 34 15.088 12.068 3.235 1.00 0.00 C ATOM 323 C LEU A 34 15.008 13.284 4.151 1.00 0.00 C ATOM 324 O LEU A 34 15.826 14.199 4.059 1.00 0.00 O ATOM 325 CB LEU A 34 13.831 11.984 2.368 1.00 0.00 C ATOM 326 CG LEU A 34 14.062 11.789 0.869 1.00 0.00 C ATOM 327 CD1 LEU A 34 14.878 12.939 0.300 1.00 0.00 C ATOM 328 CD2 LEU A 34 14.753 10.459 0.604 1.00 0.00 C ATOM 329 H LEU A 34 14.610 10.041 3.832 1.00 0.00 H ATOM 330 N GLY A 35 14.016 13.288 5.037 1.00 0.00 N ATOM 331 CA GLY A 35 13.849 14.396 5.959 1.00 0.00 C ATOM 332 C GLY A 35 15.109 14.689 6.749 1.00 0.00 C ATOM 333 O GLY A 35 15.533 15.839 6.848 1.00 0.00 O ATOM 334 H GLY A 35 13.352 12.488 5.069 1.00 0.00 H ATOM 335 N GLN A 36 15.706 13.645 7.315 1.00 0.00 N ATOM 336 CA GLN A 36 16.924 13.797 8.102 1.00 0.00 C ATOM 337 C GLN A 36 18.056 14.361 7.251 1.00 0.00 C ATOM 338 O GLN A 36 18.862 15.164 7.724 1.00 0.00 O ATOM 339 CB GLN A 36 17.341 12.452 8.700 1.00 0.00 C ATOM 340 CG GLN A 36 18.560 11.840 8.030 1.00 0.00 C ATOM 341 CD GLN A 36 19.850 12.540 8.412 1.00 0.00 C ATOM 342 OE1 GLN A 36 20.395 13.328 7.639 1.00 0.00 O ATOM 343 NE2 GLN A 36 20.345 12.255 9.611 1.00 0.00 N ATOM 344 HE22 GLN A 36 19.850 11.583 10.231 1.00 0.00 H ATOM 345 HE21 GLN A 36 21.227 12.704 9.930 1.00 0.00 H ATOM 346 H GLN A 36 15.295 12.698 7.194 1.00 0.00 H ATOM 347 N TYR A 37 18.112 13.937 5.993 1.00 0.00 N ATOM 348 CA TYR A 37 19.148 14.398 5.076 1.00 0.00 C ATOM 349 C TYR A 37 19.036 15.901 4.839 1.00 0.00 C ATOM 350 O TYR A 37 20.025 16.629 4.922 1.00 0.00 O ATOM 351 CB TYR A 37 19.049 13.651 3.745 1.00 0.00 C ATOM 352 CG TYR A 37 20.018 14.151 2.697 1.00 0.00 C ATOM 353 CD1 TYR A 37 21.375 13.870 2.788 1.00 0.00 C ATOM 354 CD2 TYR A 37 19.576 14.904 1.617 1.00 0.00 C ATOM 355 CE1 TYR A 37 22.265 14.325 1.834 1.00 0.00 C ATOM 356 CE2 TYR A 37 20.457 15.362 0.657 1.00 0.00 C ATOM 357 CZ TYR A 37 21.800 15.070 0.769 1.00 0.00 C ATOM 358 OH TYR A 37 22.682 15.525 -0.184 1.00 0.00 O ATOM 359 HH TYR A 37 23.598 15.228 0.047 1.00 0.00 H ATOM 360 H TYR A 37 17.399 13.260 5.654 1.00 0.00 H ATOM 361 N ILE A 38 17.823 16.358 4.544 1.00 0.00 N ATOM 362 CA ILE A 38 17.580 17.773 4.296 1.00 0.00 C ATOM 363 C ILE A 38 17.931 18.613 5.519 1.00 0.00 C ATOM 364 O ILE A 38 18.575 19.656 5.405 1.00 0.00 O ATOM 365 CB ILE A 38 16.112 18.034 3.912 1.00 0.00 C ATOM 366 CG1 ILE A 38 15.703 17.143 2.737 1.00 0.00 C ATOM 367 CG2 ILE A 38 15.906 19.501 3.568 1.00 0.00 C ATOM 368 CD1 ILE A 38 14.234 17.236 2.390 1.00 0.00 C ATOM 369 H ILE A 38 17.028 15.689 4.489 1.00 0.00 H ATOM 370 N MET A 39 17.504 18.151 6.690 1.00 0.00 N ATOM 371 CA MET A 39 17.776 18.859 7.936 1.00 0.00 C ATOM 372 C MET A 39 19.269 18.853 8.250 1.00 0.00 C ATOM 373 O MET A 39 19.795 19.802 8.832 1.00 0.00 O ATOM 374 CB MET A 39 16.998 18.223 9.089 1.00 0.00 C ATOM 375 CG MET A 39 17.882 17.503 10.095 1.00 0.00 C ATOM 376 SD MET A 39 18.723 18.636 11.216 1.00 0.00 S ATOM 377 CE MET A 39 17.326 19.393 12.044 1.00 0.00 C ATOM 378 H MET A 39 16.963 17.263 6.718 1.00 0.00 H ATOM 379 N VAL A 40 19.947 17.778 7.861 1.00 0.00 N ATOM 380 CA VAL A 40 21.379 17.649 8.101 1.00 0.00 C ATOM 381 C VAL A 40 22.172 18.613 7.226 1.00 0.00 C ATOM 382 O VAL A 40 23.155 19.206 7.669 1.00 0.00 O ATOM 383 CB VAL A 40 21.866 16.212 7.833 1.00 0.00 C ATOM 384 CG1 VAL A 40 22.684 16.155 6.552 1.00 0.00 C ATOM 385 CG2 VAL A 40 22.673 15.695 9.015 1.00 0.00 C ATOM 386 H VAL A 40 19.443 17.010 7.373 1.00 0.00 H ATOM 387 N LYS A 41 21.736 18.767 5.979 1.00 0.00 N ATOM 388 CA LYS A 41 22.403 19.661 5.040 1.00 0.00 C ATOM 389 C LYS A 41 21.865 21.083 5.168 1.00 0.00 C ATOM 390 O LYS A 41 22.475 22.032 4.676 1.00 0.00 O ATOM 391 CB LYS A 41 22.216 19.160 3.607 1.00 0.00 C ATOM 392 CG LYS A 41 23.253 18.135 3.180 1.00 0.00 C ATOM 393 CD LYS A 41 24.665 18.672 3.338 1.00 0.00 C ATOM 394 CE LYS A 41 25.387 18.010 4.502 1.00 0.00 C ATOM 395 NZ LYS A 41 26.863 18.004 4.308 1.00 0.00 N ATOM 396 HZ1 LYS A 41 27.095 17.481 3.440 1.00 0.00 H ATOM 397 HZ2 LYS A 41 27.205 18.983 4.226 1.00 0.00 H ATOM 398 HZ3 LYS A 41 27.317 17.544 5.123 1.00 0.00 H ATOM 399 H LYS A 41 20.898 18.236 5.666 1.00 0.00 H ATOM 400 N GLN A 42 20.722 21.221 5.831 1.00 0.00 N ATOM 401 CA GLN A 42 20.104 22.527 6.022 1.00 0.00 C ATOM 402 C GLN A 42 19.616 23.099 4.695 1.00 0.00 C ATOM 403 O GLN A 42 20.145 24.097 4.205 1.00 0.00 O ATOM 404 CB GLN A 42 21.095 23.494 6.673 1.00 0.00 C ATOM 405 CG GLN A 42 20.848 23.710 8.158 1.00 0.00 C ATOM 406 CD GLN A 42 21.667 22.776 9.028 1.00 0.00 C ATOM 407 OE1 GLN A 42 22.110 23.150 10.114 1.00 0.00 O ATOM 408 NE2 GLN A 42 21.872 21.553 8.554 1.00 0.00 N ATOM 409 HE22 GLN A 42 21.478 21.280 7.631 1.00 0.00 H ATOM 410 HE21 GLN A 42 22.426 20.868 9.106 1.00 0.00 H ATOM 411 H GLN A 42 20.257 20.377 6.223 1.00 0.00 H ATOM 412 N LEU A 43 18.604 22.459 4.118 1.00 0.00 N ATOM 413 CA LEU A 43 18.044 22.904 2.846 1.00 0.00 C ATOM 414 C LEU A 43 16.531 23.070 2.946 1.00 0.00 C ATOM 415 O LEU A 43 15.774 22.362 2.282 1.00 0.00 O ATOM 416 CB LEU A 43 18.388 21.906 1.739 1.00 0.00 C ATOM 417 CG LEU A 43 19.875 21.724 1.437 1.00 0.00 C ATOM 418 CD1 LEU A 43 20.132 20.359 0.819 1.00 0.00 C ATOM 419 CD2 LEU A 43 20.372 22.830 0.516 1.00 0.00 C ATOM 420 H LEU A 43 18.202 21.621 4.584 1.00 0.00 H ATOM 421 N TYR A 44 16.098 24.010 3.778 1.00 0.00 N ATOM 422 CA TYR A 44 14.675 24.269 3.965 1.00 0.00 C ATOM 423 C TYR A 44 14.454 25.583 4.708 1.00 0.00 C ATOM 424 O TYR A 44 15.372 26.122 5.325 1.00 0.00 O ATOM 425 CB TYR A 44 14.023 23.119 4.733 1.00 0.00 C ATOM 426 CG TYR A 44 14.636 22.874 6.093 1.00 0.00 C ATOM 427 CD1 TYR A 44 15.947 22.429 6.215 1.00 0.00 C ATOM 428 CD2 TYR A 44 13.905 23.085 7.255 1.00 0.00 C ATOM 429 CE1 TYR A 44 16.512 22.203 7.455 1.00 0.00 C ATOM 430 CE2 TYR A 44 14.463 22.863 8.499 1.00 0.00 C ATOM 431 CZ TYR A 44 15.766 22.422 8.594 1.00 0.00 C ATOM 432 OH TYR A 44 16.324 22.198 9.832 1.00 0.00 O ATOM 433 HH TYR A 44 16.315 23.039 10.354 1.00 0.00 H ATOM 434 H TYR A 44 16.791 24.575 4.309 1.00 0.00 H ATOM 435 N ASP A 45 13.228 26.091 4.645 1.00 0.00 N ATOM 436 CA ASP A 45 12.883 27.341 5.313 1.00 0.00 C ATOM 437 C ASP A 45 12.672 27.117 6.808 1.00 0.00 C ATOM 438 O ASP A 45 11.625 26.625 7.229 1.00 0.00 O ATOM 439 CB ASP A 45 11.623 27.945 4.692 1.00 0.00 C ATOM 440 CG ASP A 45 10.989 28.999 5.579 1.00 0.00 C ATOM 441 OD1 ASP A 45 11.701 29.556 6.439 1.00 0.00 O ATOM 442 OD2 ASP A 45 9.780 29.265 5.412 1.00 0.00 O ATOM 443 H ASP A 45 12.496 25.585 4.106 1.00 0.00 H ATOM 444 N GLN A 46 13.672 27.481 7.603 1.00 0.00 N ATOM 445 CA GLN A 46 13.596 27.319 9.050 1.00 0.00 C ATOM 446 C GLN A 46 12.255 27.812 9.583 1.00 0.00 C ATOM 447 O GLN A 46 11.744 27.295 10.575 1.00 0.00 O ATOM 448 CB GLN A 46 14.738 28.075 9.730 1.00 0.00 C ATOM 449 CG GLN A 46 15.990 27.235 9.930 1.00 0.00 C ATOM 450 CD GLN A 46 16.227 26.261 8.793 1.00 0.00 C ATOM 451 OE1 GLN A 46 16.272 25.048 8.999 1.00 0.00 O ATOM 452 NE2 GLN A 46 16.378 26.788 7.583 1.00 0.00 N ATOM 453 HE22 GLN A 46 16.332 27.819 7.456 1.00 0.00 H ATOM 454 HE21 GLN A 46 16.542 26.169 6.763 1.00 0.00 H ATOM 455 H GLN A 46 14.530 27.892 7.183 1.00 0.00 H ATOM 456 N GLN A 47 11.692 28.815 8.917 1.00 0.00 N ATOM 457 CA GLN A 47 10.411 29.379 9.325 1.00 0.00 C ATOM 458 C GLN A 47 9.269 28.415 9.018 1.00 0.00 C ATOM 459 O GLN A 47 8.278 28.360 9.745 1.00 0.00 O ATOM 460 CB GLN A 47 10.170 30.715 8.621 1.00 0.00 C ATOM 461 CG GLN A 47 11.409 31.591 8.537 1.00 0.00 C ATOM 462 CD GLN A 47 12.395 31.316 9.656 1.00 0.00 C ATOM 463 OE1 GLN A 47 12.172 31.701 10.804 1.00 0.00 O ATOM 464 NE2 GLN A 47 13.493 30.646 9.326 1.00 0.00 N ATOM 465 HE22 GLN A 47 13.640 30.340 8.343 1.00 0.00 H ATOM 466 HE21 GLN A 47 14.206 30.427 10.051 1.00 0.00 H ATOM 467 H GLN A 47 12.177 29.207 8.085 1.00 0.00 H ATOM 468 N GLU A 48 9.416 27.658 7.935 1.00 0.00 N ATOM 469 CA GLU A 48 8.396 26.697 7.532 1.00 0.00 C ATOM 470 C GLU A 48 9.028 25.365 7.139 1.00 0.00 C ATOM 471 O GLU A 48 9.418 25.167 5.989 1.00 0.00 O ATOM 472 CB GLU A 48 7.577 27.250 6.363 1.00 0.00 C ATOM 473 CG GLU A 48 6.764 26.192 5.635 1.00 0.00 C ATOM 474 CD GLU A 48 5.793 26.789 4.635 1.00 0.00 C ATOM 475 OE1 GLU A 48 6.255 27.345 3.617 1.00 0.00 O ATOM 476 OE2 GLU A 48 4.570 26.699 4.871 1.00 0.00 O ATOM 477 H GLU A 48 10.279 27.753 7.362 1.00 0.00 H ATOM 478 N GLN A 49 9.126 24.456 8.104 1.00 0.00 N ATOM 479 CA GLN A 49 9.711 23.143 7.859 1.00 0.00 C ATOM 480 C GLN A 49 9.004 22.437 6.707 1.00 0.00 C ATOM 481 O GLN A 49 9.619 21.676 5.960 1.00 0.00 O ATOM 482 CB GLN A 49 9.636 22.284 9.123 1.00 0.00 C ATOM 483 CG GLN A 49 10.447 22.837 10.283 1.00 0.00 C ATOM 484 CD GLN A 49 9.663 23.826 11.124 1.00 0.00 C ATOM 485 OE1 GLN A 49 8.629 23.486 11.700 1.00 0.00 O ATOM 486 NE2 GLN A 49 10.152 25.058 11.199 1.00 0.00 N ATOM 487 HE22 GLN A 49 11.029 25.301 10.696 1.00 0.00 H ATOM 488 HE21 GLN A 49 9.658 25.780 11.761 1.00 0.00 H ATOM 489 H GLN A 49 8.777 24.687 9.056 1.00 0.00 H ATOM 490 N HIS A 50 7.707 22.694 6.569 1.00 0.00 N ATOM 491 CA HIS A 50 6.915 22.083 5.508 1.00 0.00 C ATOM 492 C HIS A 50 7.383 22.561 4.137 1.00 0.00 C ATOM 493 O HIS A 50 6.964 22.032 3.108 1.00 0.00 O ATOM 494 CB HIS A 50 5.433 22.410 5.696 1.00 0.00 C ATOM 495 CG HIS A 50 4.762 22.889 4.445 1.00 0.00 C ATOM 496 ND1 HIS A 50 4.335 24.188 4.271 1.00 0.00 N ATOM 497 CD2 HIS A 50 4.446 22.234 3.303 1.00 0.00 C ATOM 498 CE1 HIS A 50 3.784 24.312 3.077 1.00 0.00 C ATOM 499 NE2 HIS A 50 3.840 23.140 2.469 1.00 0.00 N ATOM 500 H HIS A 50 7.246 23.347 7.234 1.00 0.00 H ATOM 501 N MET A 51 8.254 23.565 4.131 1.00 0.00 N ATOM 502 CA MET A 51 8.779 24.114 2.886 1.00 0.00 C ATOM 503 C MET A 51 10.269 23.816 2.746 1.00 0.00 C ATOM 504 O MET A 51 11.102 24.448 3.396 1.00 0.00 O ATOM 505 CB MET A 51 8.542 25.624 2.829 1.00 0.00 C ATOM 506 CG MET A 51 9.327 26.322 1.731 1.00 0.00 C ATOM 507 SD MET A 51 8.361 26.556 0.227 1.00 0.00 S ATOM 508 CE MET A 51 8.335 24.887 -0.422 1.00 0.00 C ATOM 509 H MET A 51 8.569 23.969 5.036 1.00 0.00 H ATOM 510 N VAL A 52 10.597 22.850 1.895 1.00 0.00 N ATOM 511 CA VAL A 52 11.986 22.469 1.669 1.00 0.00 C ATOM 512 C VAL A 52 12.617 23.317 0.571 1.00 0.00 C ATOM 513 O VAL A 52 11.939 23.750 -0.360 1.00 0.00 O ATOM 514 CB VAL A 52 12.105 20.982 1.286 1.00 0.00 C ATOM 515 CG1 VAL A 52 13.504 20.672 0.775 1.00 0.00 C ATOM 516 CG2 VAL A 52 11.754 20.096 2.473 1.00 0.00 C ATOM 517 H VAL A 52 9.844 22.353 1.377 1.00 0.00 H ATOM 518 N TYR A 53 13.920 23.550 0.687 1.00 0.00 N ATOM 519 CA TYR A 53 14.643 24.349 -0.295 1.00 0.00 C ATOM 520 C TYR A 53 15.743 23.528 -0.961 1.00 0.00 C ATOM 521 O TYR A 53 16.910 23.603 -0.574 1.00 0.00 O ATOM 522 CB TYR A 53 15.247 25.587 0.369 1.00 0.00 C ATOM 523 CG TYR A 53 14.359 26.809 0.293 1.00 0.00 C ATOM 524 CD1 TYR A 53 12.976 26.691 0.350 1.00 0.00 C ATOM 525 CD2 TYR A 53 14.903 28.081 0.163 1.00 0.00 C ATOM 526 CE1 TYR A 53 12.160 27.803 0.280 1.00 0.00 C ATOM 527 CE2 TYR A 53 14.095 29.199 0.094 1.00 0.00 C ATOM 528 CZ TYR A 53 12.725 29.055 0.153 1.00 0.00 C ATOM 529 OH TYR A 53 11.916 30.167 0.083 1.00 0.00 O ATOM 530 HH TYR A 53 10.968 29.888 0.140 1.00 0.00 H ATOM 531 H TYR A 53 14.436 23.153 1.498 1.00 0.00 H ATOM 532 N CYS A 54 15.363 22.745 -1.964 1.00 0.00 N ATOM 533 CA CYS A 54 16.316 21.909 -2.686 1.00 0.00 C ATOM 534 C CYS A 54 17.442 22.752 -3.276 1.00 0.00 C ATOM 535 O CYS A 54 18.558 22.271 -3.465 1.00 0.00 O ATOM 536 CB CYS A 54 15.607 21.134 -3.797 1.00 0.00 C ATOM 537 SG CYS A 54 15.350 22.085 -5.313 1.00 0.00 S ATOM 538 H CYS A 54 14.361 22.727 -2.242 1.00 0.00 H ATOM 539 N GLY A 55 17.139 24.014 -3.566 1.00 0.00 N ATOM 540 CA GLY A 55 18.135 24.903 -4.134 1.00 0.00 C ATOM 541 C GLY A 55 18.857 24.287 -5.316 1.00 0.00 C ATOM 542 O GLY A 55 18.403 24.395 -6.454 1.00 0.00 O ATOM 543 H GLY A 55 16.178 24.367 -3.384 1.00 0.00 H ATOM 544 N GLY A 56 19.987 23.640 -5.046 1.00 0.00 N ATOM 545 CA GLY A 56 20.755 23.015 -6.107 1.00 0.00 C ATOM 546 C GLY A 56 21.582 21.845 -5.612 1.00 0.00 C ATOM 547 O GLY A 56 22.577 21.472 -6.235 1.00 0.00 O ATOM 548 H GLY A 56 20.324 23.581 -4.064 1.00 0.00 H ATOM 549 N ASP A 57 21.172 21.266 -4.489 1.00 0.00 N ATOM 550 CA ASP A 57 21.882 20.132 -3.911 1.00 0.00 C ATOM 551 C ASP A 57 21.507 18.835 -4.622 1.00 0.00 C ATOM 552 O ASP A 57 20.791 18.849 -5.624 1.00 0.00 O ATOM 553 CB ASP A 57 21.573 20.017 -2.417 1.00 0.00 C ATOM 554 CG ASP A 57 22.822 19.823 -1.581 1.00 0.00 C ATOM 555 OD1 ASP A 57 23.580 18.869 -1.857 1.00 0.00 O ATOM 556 OD2 ASP A 57 23.043 20.625 -0.650 1.00 0.00 O ATOM 557 H ASP A 57 20.324 21.631 -4.011 1.00 0.00 H ATOM 558 N LEU A 58 21.995 17.716 -4.098 1.00 0.00 N ATOM 559 CA LEU A 58 21.711 16.410 -4.683 1.00 0.00 C ATOM 560 C LEU A 58 20.226 16.265 -4.997 1.00 0.00 C ATOM 561 O LEU A 58 19.846 15.977 -6.133 1.00 0.00 O ATOM 562 CB LEU A 58 22.154 15.297 -3.732 1.00 0.00 C ATOM 563 CG LEU A 58 23.455 14.581 -4.096 1.00 0.00 C ATOM 564 CD1 LEU A 58 23.474 14.228 -5.575 1.00 0.00 C ATOM 565 CD2 LEU A 58 24.657 15.443 -3.736 1.00 0.00 C ATOM 566 H LEU A 58 22.594 17.772 -3.250 1.00 0.00 H ATOM 567 N LEU A 59 19.390 16.469 -3.986 1.00 0.00 N ATOM 568 CA LEU A 59 17.944 16.363 -4.154 1.00 0.00 C ATOM 569 C LEU A 59 17.442 17.367 -5.188 1.00 0.00 C ATOM 570 O LEU A 59 16.547 17.066 -5.976 1.00 0.00 O ATOM 571 CB LEU A 59 17.237 16.594 -2.818 1.00 0.00 C ATOM 572 CG LEU A 59 16.756 18.020 -2.550 1.00 0.00 C ATOM 573 CD1 LEU A 59 15.824 18.052 -1.348 1.00 0.00 C ATOM 574 CD2 LEU A 59 17.940 18.951 -2.334 1.00 0.00 C ATOM 575 H LEU A 59 19.775 16.710 -3.051 1.00 0.00 H ATOM 576 N GLY A 60 18.027 18.561 -5.179 1.00 0.00 N ATOM 577 CA GLY A 60 17.627 19.590 -6.122 1.00 0.00 C ATOM 578 C GLY A 60 17.809 19.158 -7.563 1.00 0.00 C ATOM 579 O GLY A 60 16.951 19.412 -8.407 1.00 0.00 O ATOM 580 H GLY A 60 18.779 18.760 -4.489 1.00 0.00 H ATOM 581 N GLU A 61 18.932 18.505 -7.846 1.00 0.00 N ATOM 582 CA GLU A 61 19.225 18.039 -9.197 1.00 0.00 C ATOM 583 C GLU A 61 18.334 16.858 -9.570 1.00 0.00 C ATOM 584 O GLU A 61 17.755 16.822 -10.656 1.00 0.00 O ATOM 585 CB GLU A 61 20.697 17.640 -9.315 1.00 0.00 C ATOM 586 CG GLU A 61 20.936 16.146 -9.169 1.00 0.00 C ATOM 587 CD GLU A 61 22.393 15.768 -9.354 1.00 0.00 C ATOM 588 OE1 GLU A 61 22.817 15.595 -10.516 1.00 0.00 O ATOM 589 OE2 GLU A 61 23.108 15.643 -8.338 1.00 0.00 O ATOM 590 H GLU A 61 19.618 18.322 -7.086 1.00 0.00 H ATOM 591 N LEU A 62 18.231 15.893 -8.663 1.00 0.00 N ATOM 592 CA LEU A 62 17.412 14.709 -8.896 1.00 0.00 C ATOM 593 C LEU A 62 15.987 15.098 -9.279 1.00 0.00 C ATOM 594 O LEU A 62 15.407 14.536 -10.209 1.00 0.00 O ATOM 595 CB LEU A 62 17.392 13.824 -7.648 1.00 0.00 C ATOM 596 CG LEU A 62 18.120 12.485 -7.763 1.00 0.00 C ATOM 597 CD1 LEU A 62 17.508 11.638 -8.868 1.00 0.00 C ATOM 598 CD2 LEU A 62 19.604 12.704 -8.018 1.00 0.00 C ATOM 599 H LEU A 62 18.747 15.984 -7.765 1.00 0.00 H ATOM 600 N LEU A 63 15.430 16.065 -8.558 1.00 0.00 N ATOM 601 CA LEU A 63 14.074 16.533 -8.824 1.00 0.00 C ATOM 602 C LEU A 63 14.053 17.504 -9.999 1.00 0.00 C ATOM 603 O LEU A 63 13.229 17.383 -10.904 1.00 0.00 O ATOM 604 CB LEU A 63 13.493 17.207 -7.580 1.00 0.00 C ATOM 605 CG LEU A 63 12.538 16.358 -6.740 1.00 0.00 C ATOM 606 CD1 LEU A 63 12.977 16.343 -5.284 1.00 0.00 C ATOM 607 CD2 LEU A 63 11.113 16.877 -6.864 1.00 0.00 C ATOM 608 H LEU A 63 15.974 16.499 -7.785 1.00 0.00 H ATOM 609 N GLY A 64 14.969 18.468 -9.980 1.00 0.00 N ATOM 610 CA GLY A 64 15.040 19.446 -11.051 1.00 0.00 C ATOM 611 C GLY A 64 14.183 20.666 -10.779 1.00 0.00 C ATOM 612 O GLY A 64 13.686 21.303 -11.708 1.00 0.00 O ATOM 613 H GLY A 64 15.642 18.522 -9.189 1.00 0.00 H ATOM 614 N ARG A 65 14.007 20.992 -9.503 1.00 0.00 N ATOM 615 CA ARG A 65 13.201 22.142 -9.112 1.00 0.00 C ATOM 616 C ARG A 65 13.972 23.046 -8.155 1.00 0.00 C ATOM 617 O ARG A 65 15.182 22.898 -7.987 1.00 0.00 O ATOM 618 CB ARG A 65 11.899 21.680 -8.456 1.00 0.00 C ATOM 619 CG ARG A 65 11.254 20.492 -9.151 1.00 0.00 C ATOM 620 CD ARG A 65 10.103 20.927 -10.044 1.00 0.00 C ATOM 621 NE ARG A 65 10.346 20.604 -11.447 1.00 0.00 N ATOM 622 CZ ARG A 65 9.474 20.845 -12.419 1.00 0.00 C ATOM 623 NH1 ARG A 65 8.306 21.409 -12.142 1.00 0.00 N ATOM 624 NH2 ARG A 65 9.768 20.522 -13.672 1.00 0.00 N ATOM 625 HE ARG A 65 11.252 20.161 -11.699 1.00 0.00 H ATOM 626 HH12 ARG A 65 7.625 21.597 -12.905 1.00 0.00 H ATOM 627 HH11 ARG A 65 8.071 21.664 -11.161 1.00 0.00 H ATOM 628 HH22 ARG A 65 9.084 20.711 -14.432 1.00 0.00 H ATOM 629 HH21 ARG A 65 10.683 20.079 -13.894 1.00 0.00 H ATOM 630 H ARG A 65 14.455 20.412 -8.765 1.00 0.00 H ATOM 631 N GLN A 66 13.263 23.982 -7.532 1.00 0.00 N ATOM 632 CA GLN A 66 13.882 24.911 -6.594 1.00 0.00 C ATOM 633 C GLN A 66 13.539 24.540 -5.155 1.00 0.00 C ATOM 634 O GLN A 66 14.401 24.562 -4.276 1.00 0.00 O ATOM 635 CB GLN A 66 13.428 26.342 -6.886 1.00 0.00 C ATOM 636 CG GLN A 66 11.978 26.442 -7.330 1.00 0.00 C ATOM 637 CD GLN A 66 11.464 27.868 -7.331 1.00 0.00 C ATOM 638 OE1 GLN A 66 10.599 28.230 -6.533 1.00 0.00 O ATOM 639 NE2 GLN A 66 11.996 28.688 -8.230 1.00 0.00 N ATOM 640 HE22 GLN A 66 12.725 28.339 -8.885 1.00 0.00 H ATOM 641 HE21 GLN A 66 11.684 29.679 -8.279 1.00 0.00 H ATOM 642 H GLN A 66 12.242 24.053 -7.718 1.00 0.00 H ATOM 643 N SER A 67 12.276 24.199 -4.921 1.00 0.00 N ATOM 644 CA SER A 67 11.818 23.827 -3.588 1.00 0.00 C ATOM 645 C SER A 67 10.559 22.970 -3.665 1.00 0.00 C ATOM 646 O SER A 67 9.833 23.001 -4.659 1.00 0.00 O ATOM 647 CB SER A 67 11.546 25.078 -2.751 1.00 0.00 C ATOM 648 OG SER A 67 11.271 26.195 -3.579 1.00 0.00 O ATOM 649 HG SER A 67 11.099 26.989 -3.013 1.00 0.00 H ATOM 650 H SER A 67 11.597 24.198 -5.709 1.00 0.00 H ATOM 651 N PHE A 68 10.306 22.204 -2.609 1.00 0.00 N ATOM 652 CA PHE A 68 9.135 21.336 -2.556 1.00 0.00 C ATOM 653 C PHE A 68 8.588 21.246 -1.134 1.00 0.00 C ATOM 654 O PHE A 68 9.343 21.303 -0.163 1.00 0.00 O ATOM 655 CB PHE A 68 9.486 19.938 -3.069 1.00 0.00 C ATOM 656 CG PHE A 68 10.607 19.286 -2.312 1.00 0.00 C ATOM 657 CD1 PHE A 68 10.416 18.839 -1.014 1.00 0.00 C ATOM 658 CD2 PHE A 68 11.852 19.120 -2.897 1.00 0.00 C ATOM 659 CE1 PHE A 68 11.445 18.238 -0.314 1.00 0.00 C ATOM 660 CE2 PHE A 68 12.885 18.519 -2.202 1.00 0.00 C ATOM 661 CZ PHE A 68 12.682 18.079 -0.909 1.00 0.00 C ATOM 662 H PHE A 68 10.959 22.224 -1.800 1.00 0.00 H ATOM 663 N SER A 69 7.271 21.106 -1.021 1.00 0.00 N ATOM 664 CA SER A 69 6.622 21.013 0.282 1.00 0.00 C ATOM 665 C SER A 69 6.713 19.593 0.833 1.00 0.00 C ATOM 666 O SER A 69 6.495 18.619 0.113 1.00 0.00 O ATOM 667 CB SER A 69 5.157 21.438 0.176 1.00 0.00 C ATOM 668 OG SER A 69 4.699 21.364 -1.163 1.00 0.00 O ATOM 669 HG SER A 69 3.750 21.644 -1.202 1.00 0.00 H ATOM 670 H SER A 69 6.689 21.062 -1.882 1.00 0.00 H ATOM 671 N VAL A 70 7.037 19.484 2.118 1.00 0.00 N ATOM 672 CA VAL A 70 7.157 18.185 2.768 1.00 0.00 C ATOM 673 C VAL A 70 5.785 17.605 3.094 1.00 0.00 C ATOM 674 O VAL A 70 5.548 16.408 2.926 1.00 0.00 O ATOM 675 CB VAL A 70 7.982 18.280 4.065 1.00 0.00 C ATOM 676 CG1 VAL A 70 8.920 19.477 4.015 1.00 0.00 C ATOM 677 CG2 VAL A 70 7.065 18.361 5.276 1.00 0.00 C ATOM 678 H VAL A 70 7.209 20.347 2.673 1.00 0.00 H ATOM 679 N LYS A 71 4.882 18.461 3.560 1.00 0.00 N ATOM 680 CA LYS A 71 3.532 18.036 3.908 1.00 0.00 C ATOM 681 C LYS A 71 2.741 17.661 2.659 1.00 0.00 C ATOM 682 O LYS A 71 1.637 17.122 2.751 1.00 0.00 O ATOM 683 CB LYS A 71 2.806 19.147 4.670 1.00 0.00 C ATOM 684 CG LYS A 71 2.039 18.652 5.884 1.00 0.00 C ATOM 685 CD LYS A 71 1.428 19.802 6.666 1.00 0.00 C ATOM 686 CE LYS A 71 2.411 20.373 7.677 1.00 0.00 C ATOM 687 NZ LYS A 71 1.753 21.329 8.611 1.00 0.00 N ATOM 688 HZ1 LYS A 71 1.347 22.118 8.068 1.00 0.00 H ATOM 689 HZ2 LYS A 71 0.997 20.839 9.131 1.00 0.00 H ATOM 690 HZ3 LYS A 71 2.457 21.695 9.283 1.00 0.00 H ATOM 691 H LYS A 71 5.145 19.460 3.680 1.00 0.00 H ATOM 692 N ASP A 72 3.312 17.948 1.495 1.00 0.00 N ATOM 693 CA ASP A 72 2.661 17.638 0.227 1.00 0.00 C ATOM 694 C ASP A 72 3.528 16.708 -0.616 1.00 0.00 C ATOM 695 O ASP A 72 4.377 17.145 -1.393 1.00 0.00 O ATOM 696 CB ASP A 72 2.367 18.923 -0.548 1.00 0.00 C ATOM 697 CG ASP A 72 1.421 19.845 0.197 1.00 0.00 C ATOM 698 OD1 ASP A 72 0.338 19.378 0.606 1.00 0.00 O ATOM 699 OD2 ASP A 72 1.764 21.033 0.370 1.00 0.00 O ATOM 700 H ASP A 72 4.246 18.405 1.487 1.00 0.00 H ATOM 701 N PRO A 73 3.311 15.393 -0.460 1.00 0.00 N ATOM 702 CA PRO A 73 4.063 14.374 -1.198 1.00 0.00 C ATOM 703 C PRO A 73 3.712 14.356 -2.682 1.00 0.00 C ATOM 704 O PRO A 73 3.219 13.354 -3.201 1.00 0.00 O ATOM 705 CB PRO A 73 3.635 13.065 -0.531 1.00 0.00 C ATOM 706 CG PRO A 73 2.290 13.353 0.041 1.00 0.00 C ATOM 707 CD PRO A 73 2.315 14.801 0.448 1.00 0.00 C ATOM 708 N SER A 74 3.970 15.470 -3.360 1.00 0.00 N ATOM 709 CA SER A 74 3.678 15.582 -4.785 1.00 0.00 C ATOM 710 C SER A 74 4.923 15.299 -5.619 1.00 0.00 C ATOM 711 O SER A 74 5.029 14.275 -6.294 1.00 0.00 O ATOM 712 CB SER A 74 3.140 16.978 -5.108 1.00 0.00 C ATOM 713 OG SER A 74 1.726 16.972 -5.195 1.00 0.00 O ATOM 714 HG SER A 74 1.406 17.885 -5.404 1.00 0.00 H ATOM 715 H SER A 74 4.390 16.281 -2.863 1.00 0.00 H ATOM 716 N PRO A 75 5.890 16.227 -5.572 1.00 0.00 N ATOM 717 CA PRO A 75 7.146 16.101 -6.316 1.00 0.00 C ATOM 718 C PRO A 75 8.042 15.000 -5.759 1.00 0.00 C ATOM 719 O PRO A 75 8.851 14.418 -6.482 1.00 0.00 O ATOM 720 CB PRO A 75 7.806 17.470 -6.134 1.00 0.00 C ATOM 721 CG PRO A 75 7.237 17.998 -4.862 1.00 0.00 C ATOM 722 CD PRO A 75 5.831 17.473 -4.788 1.00 0.00 C ATOM 723 N LEU A 76 7.891 14.717 -4.470 1.00 0.00 N ATOM 724 CA LEU A 76 8.687 13.684 -3.815 1.00 0.00 C ATOM 725 C LEU A 76 8.490 12.333 -4.495 1.00 0.00 C ATOM 726 O LEU A 76 9.457 11.658 -4.848 1.00 0.00 O ATOM 727 CB LEU A 76 8.310 13.584 -2.336 1.00 0.00 C ATOM 728 CG LEU A 76 9.205 12.692 -1.474 1.00 0.00 C ATOM 729 CD1 LEU A 76 10.392 13.481 -0.943 1.00 0.00 C ATOM 730 CD2 LEU A 76 8.408 12.086 -0.327 1.00 0.00 C ATOM 731 H LEU A 76 7.188 15.245 -3.914 1.00 0.00 H ATOM 732 N TYR A 77 7.233 11.945 -4.676 1.00 0.00 N ATOM 733 CA TYR A 77 6.909 10.675 -5.314 1.00 0.00 C ATOM 734 C TYR A 77 7.276 10.699 -6.794 1.00 0.00 C ATOM 735 O TYR A 77 7.838 9.739 -7.322 1.00 0.00 O ATOM 736 CB TYR A 77 5.421 10.363 -5.150 1.00 0.00 C ATOM 737 CG TYR A 77 5.082 9.699 -3.835 1.00 0.00 C ATOM 738 CD1 TYR A 77 5.354 8.353 -3.623 1.00 0.00 C ATOM 739 CD2 TYR A 77 4.489 10.418 -2.804 1.00 0.00 C ATOM 740 CE1 TYR A 77 5.045 7.742 -2.423 1.00 0.00 C ATOM 741 CE2 TYR A 77 4.178 9.816 -1.600 1.00 0.00 C ATOM 742 CZ TYR A 77 4.458 8.478 -1.414 1.00 0.00 C ATOM 743 OH TYR A 77 4.150 7.874 -0.217 1.00 0.00 O ATOM 744 HH TYR A 77 3.176 7.941 -0.056 1.00 0.00 H ATOM 745 H TYR A 77 6.460 12.563 -4.355 1.00 0.00 H ATOM 746 N ASP A 78 6.955 11.803 -7.458 1.00 0.00 N ATOM 747 CA ASP A 78 7.251 11.956 -8.878 1.00 0.00 C ATOM 748 C ASP A 78 8.721 11.661 -9.161 1.00 0.00 C ATOM 749 O ASP A 78 9.053 10.987 -10.135 1.00 0.00 O ATOM 750 CB ASP A 78 6.902 13.369 -9.345 1.00 0.00 C ATOM 751 CG ASP A 78 6.128 13.374 -10.649 1.00 0.00 C ATOM 752 OD1 ASP A 78 4.969 12.909 -10.652 1.00 0.00 O ATOM 753 OD2 ASP A 78 6.681 13.843 -11.665 1.00 0.00 O ATOM 754 H ASP A 78 6.480 12.578 -6.953 1.00 0.00 H ATOM 755 N MET A 79 9.597 12.173 -8.303 1.00 0.00 N ATOM 756 CA MET A 79 11.032 11.965 -8.461 1.00 0.00 C ATOM 757 C MET A 79 11.418 10.536 -8.091 1.00 0.00 C ATOM 758 O MET A 79 12.116 9.857 -8.845 1.00 0.00 O ATOM 759 CB MET A 79 11.811 12.956 -7.594 1.00 0.00 C ATOM 760 CG MET A 79 12.969 12.324 -6.839 1.00 0.00 C ATOM 761 SD MET A 79 13.841 13.504 -5.791 1.00 0.00 S ATOM 762 CE MET A 79 13.132 13.124 -4.191 1.00 0.00 C ATOM 763 H MET A 79 9.251 12.736 -7.500 1.00 0.00 H ATOM 764 N LEU A 80 10.960 10.086 -6.928 1.00 0.00 N ATOM 765 CA LEU A 80 11.257 8.738 -6.459 1.00 0.00 C ATOM 766 C LEU A 80 10.883 7.700 -7.512 1.00 0.00 C ATOM 767 O LEU A 80 11.528 6.657 -7.627 1.00 0.00 O ATOM 768 CB LEU A 80 10.508 8.453 -5.156 1.00 0.00 C ATOM 769 CG LEU A 80 10.984 9.226 -3.925 1.00 0.00 C ATOM 770 CD1 LEU A 80 10.014 9.037 -2.769 1.00 0.00 C ATOM 771 CD2 LEU A 80 12.385 8.784 -3.527 1.00 0.00 C ATOM 772 H LEU A 80 10.375 10.711 -6.337 1.00 0.00 H ATOM 773 N ARG A 81 9.837 7.992 -8.278 1.00 0.00 N ATOM 774 CA ARG A 81 9.377 7.085 -9.322 1.00 0.00 C ATOM 775 C ARG A 81 10.557 6.390 -9.997 1.00 0.00 C ATOM 776 O ARG A 81 10.622 5.162 -10.047 1.00 0.00 O ATOM 777 CB ARG A 81 8.556 7.846 -10.364 1.00 0.00 C ATOM 778 CG ARG A 81 7.466 7.008 -11.012 1.00 0.00 C ATOM 779 CD ARG A 81 7.316 7.334 -12.489 1.00 0.00 C ATOM 780 NE ARG A 81 7.151 6.131 -13.301 1.00 0.00 N ATOM 781 CZ ARG A 81 6.984 6.151 -14.619 1.00 0.00 C ATOM 782 NH1 ARG A 81 6.961 7.306 -15.270 1.00 0.00 N ATOM 783 NH2 ARG A 81 6.840 5.014 -15.288 1.00 0.00 N ATOM 784 HE ARG A 81 7.165 5.208 -12.821 1.00 0.00 H ATOM 785 HH12 ARG A 81 6.830 7.319 -16.302 1.00 0.00 H ATOM 786 HH11 ARG A 81 7.074 8.199 -14.749 1.00 0.00 H ATOM 787 HH22 ARG A 81 6.709 5.031 -16.320 1.00 0.00 H ATOM 788 HH21 ARG A 81 6.858 4.106 -14.781 1.00 0.00 H ATOM 789 H ARG A 81 9.334 8.890 -8.129 1.00 0.00 H ATOM 790 N LYS A 82 11.487 7.185 -10.516 1.00 0.00 N ATOM 791 CA LYS A 82 12.665 6.649 -11.187 1.00 0.00 C ATOM 792 C LYS A 82 13.909 6.819 -10.322 1.00 0.00 C ATOM 793 O LYS A 82 15.002 6.399 -10.701 1.00 0.00 O ATOM 794 CB LYS A 82 12.869 7.343 -12.536 1.00 0.00 C ATOM 795 CG LYS A 82 13.881 8.475 -12.490 1.00 0.00 C ATOM 796 CD LYS A 82 13.405 9.613 -11.602 1.00 0.00 C ATOM 797 CE LYS A 82 12.100 10.207 -12.110 1.00 0.00 C ATOM 798 NZ LYS A 82 11.941 11.629 -11.697 1.00 0.00 N ATOM 799 HZ1 LYS A 82 11.946 11.690 -10.659 1.00 0.00 H ATOM 800 HZ2 LYS A 82 12.727 12.190 -12.082 1.00 0.00 H ATOM 801 HZ3 LYS A 82 11.040 11.996 -12.063 1.00 0.00 H ATOM 802 H LYS A 82 11.371 8.216 -10.442 1.00 0.00 H ATOM 803 N ASN A 83 13.735 7.436 -9.158 1.00 0.00 N ATOM 804 CA ASN A 83 14.845 7.661 -8.239 1.00 0.00 C ATOM 805 C ASN A 83 14.957 6.519 -7.233 1.00 0.00 C ATOM 806 O ASN A 83 16.013 5.899 -7.097 1.00 0.00 O ATOM 807 CB ASN A 83 14.662 8.989 -7.501 1.00 0.00 C ATOM 808 CG ASN A 83 15.148 8.925 -6.066 1.00 0.00 C ATOM 809 OD1 ASN A 83 16.155 8.282 -5.768 1.00 0.00 O ATOM 810 ND2 ASN A 83 14.432 9.592 -5.168 1.00 0.00 N ATOM 811 HD22 ASN A 83 13.588 10.122 -5.465 1.00 0.00 H ATOM 812 HD21 ASN A 83 14.715 9.584 -4.167 1.00 0.00 H ATOM 813 H ASN A 83 12.784 7.766 -8.896 1.00 0.00 H ATOM 814 N LEU A 84 13.863 6.246 -6.531 1.00 0.00 N ATOM 815 CA LEU A 84 13.838 5.178 -5.538 1.00 0.00 C ATOM 816 C LEU A 84 13.725 3.813 -6.209 1.00 0.00 C ATOM 817 O LEU A 84 12.629 3.360 -6.537 1.00 0.00 O ATOM 818 CB LEU A 84 12.671 5.381 -4.570 1.00 0.00 C ATOM 819 CG LEU A 84 13.014 5.315 -3.082 1.00 0.00 C ATOM 820 CD1 LEU A 84 14.176 6.241 -2.760 1.00 0.00 C ATOM 821 CD2 LEU A 84 11.798 5.670 -2.238 1.00 0.00 C ATOM 822 H LEU A 84 13.003 6.808 -6.693 1.00 0.00 H ATOM 823 N VAL A 85 14.867 3.161 -6.408 1.00 0.00 N ATOM 824 CA VAL A 85 14.896 1.846 -7.037 1.00 0.00 C ATOM 825 C VAL A 85 14.112 0.827 -6.217 1.00 0.00 C ATOM 826 O VAL A 85 14.613 0.290 -5.229 1.00 0.00 O ATOM 827 CB VAL A 85 16.340 1.342 -7.216 1.00 0.00 C ATOM 828 CG1 VAL A 85 16.360 -0.169 -7.398 1.00 0.00 C ATOM 829 CG2 VAL A 85 17.004 2.038 -8.395 1.00 0.00 C ATOM 830 H VAL A 85 15.761 3.600 -6.108 1.00 0.00 H ATOM 831 N THR A 86 12.877 0.564 -6.634 1.00 0.00 N ATOM 832 CA THR A 86 12.022 -0.390 -5.939 1.00 0.00 C ATOM 833 C THR A 86 12.026 -1.744 -6.639 1.00 0.00 C ATOM 834 O THR A 86 12.405 -1.849 -7.806 1.00 0.00 O ATOM 835 CB THR A 86 10.573 0.121 -5.842 1.00 0.00 C ATOM 836 OG1 THR A 86 9.929 0.014 -7.117 1.00 0.00 O ATOM 837 CG2 THR A 86 10.539 1.568 -5.372 1.00 0.00 C ATOM 838 HG1 THR A 86 8.999 0.345 -7.044 1.00 0.00 H ATOM 839 H THR A 86 12.512 1.051 -7.477 1.00 0.00 H ATOM 840 N LEU A 87 11.602 -2.777 -5.920 1.00 0.00 N ATOM 841 CA LEU A 87 11.556 -4.126 -6.474 1.00 0.00 C ATOM 842 C LEU A 87 10.130 -4.669 -6.467 1.00 0.00 C ATOM 843 O LEU A 87 9.221 -4.046 -5.920 1.00 0.00 O ATOM 844 CB LEU A 87 12.472 -5.057 -5.678 1.00 0.00 C ATOM 845 CG LEU A 87 13.525 -4.375 -4.803 1.00 0.00 C ATOM 846 CD1 LEU A 87 14.136 -5.371 -3.829 1.00 0.00 C ATOM 847 CD2 LEU A 87 14.605 -3.741 -5.667 1.00 0.00 C ATOM 848 H LEU A 87 11.295 -2.621 -4.939 1.00 0.00 H ATOM 849 N ALA A 88 9.943 -5.835 -7.076 1.00 0.00 N ATOM 850 CA ALA A 88 8.630 -6.464 -7.136 1.00 0.00 C ATOM 851 C ALA A 88 7.739 -5.777 -8.165 1.00 0.00 C ATOM 852 O ALA A 88 6.537 -5.615 -7.952 1.00 0.00 O ATOM 853 CB ALA A 88 7.971 -6.441 -5.765 1.00 0.00 C ATOM 854 H ALA A 88 10.754 -6.311 -7.521 1.00 0.00 H ATOM 855 N THR A 89 8.335 -5.373 -9.283 1.00 0.00 N ATOM 856 CA THR A 89 7.596 -4.702 -10.344 1.00 0.00 C ATOM 857 C THR A 89 6.838 -3.494 -9.806 1.00 0.00 C ATOM 858 O THR A 89 7.028 -2.389 -10.314 1.00 0.00 O ATOM 859 CB THR A 89 6.599 -5.658 -11.026 1.00 0.00 C ATOM 860 OG1 THR A 89 6.438 -6.842 -10.237 1.00 0.00 O ATOM 861 CG2 THR A 89 7.076 -6.032 -12.421 1.00 0.00 C ATOM 862 HG1 THR A 89 6.094 -6.596 -9.342 1.00 0.00 H ATOM 863 H THR A 89 9.354 -5.540 -9.403 1.00 0.00 H TER 864 THR A 89 HETATM 865 N SER A 1 8.635 15.354 23.199 1.00 0.24 N HETATM 866 CA SER A 1 8.802 16.797 23.331 1.00 0.09 C HETATM 867 C SER A 1 9.326 17.404 22.033 1.00 0.23 C HETATM 868 O SER A 1 9.059 18.565 21.727 1.00 -0.39 O HETATM 869 N SER A 1 10.074 16.608 21.275 1.00 -0.26 N HETATM 870 CA SER A 1 10.636 17.067 20.010 1.00 0.13 C HETATM 871 C SER A 1 9.663 16.824 18.861 1.00 0.20 C HETATM 872 O SER A 1 8.970 15.807 18.828 1.00 -0.39 O HETATM 873 N SER A 1 9.615 17.764 17.923 1.00 -0.26 N HETATM 874 CA SER A 1 8.725 17.651 16.774 1.00 0.13 C HETATM 875 C SER A 1 9.468 17.962 15.478 1.00 0.20 C HETATM 876 O SER A 1 9.761 17.066 14.685 1.00 -0.39 O HETATM 877 N SER A 1 9.770 19.240 15.267 1.00 -0.26 N HETATM 878 CA SER A 1 10.476 19.671 14.068 1.00 0.16 C HETATM 879 C SER A 1 10.015 18.884 12.846 1.00 0.21 C HETATM 880 O SER A 1 8.883 18.404 12.795 1.00 -0.39 O HETATM 881 N SER A 1 10.900 18.756 11.862 1.00 -0.26 N HETATM 882 CA SER A 1 10.583 18.027 10.639 1.00 0.14 C HETATM 883 C SER A 1 9.725 16.802 10.943 1.00 0.21 C HETATM 884 O SER A 1 8.755 16.520 10.240 1.00 -0.39 O HETATM 885 N SER A 1 10.091 16.077 11.995 1.00 -0.26 N HETATM 886 CA SER A 1 9.358 14.880 12.390 1.00 0.15 C HETATM 887 C SER A 1 7.859 15.156 12.456 1.00 0.21 C HETATM 888 O SER A 1 7.047 14.350 12.002 1.00 -0.39 O HETATM 889 N SER A 1 7.500 16.302 13.024 1.00 -0.26 N HETATM 890 CA SER A 1 6.100 16.688 13.149 1.00 0.14 C HETATM 891 C SER A 1 5.376 16.548 11.814 1.00 0.21 C HETATM 892 O SER A 1 4.475 15.721 11.667 1.00 -0.39 O HETATM 893 N SER A 1 5.775 17.363 10.843 1.00 -0.26 N HETATM 894 CA SER A 1 5.164 17.331 9.519 1.00 0.13 C HETATM 895 C SER A 1 5.669 16.138 8.714 1.00 0.20 C HETATM 896 O SER A 1 4.881 15.326 8.229 1.00 -0.39 O HETATM 897 N SER A 1 6.987 16.037 8.579 1.00 -0.26 N HETATM 898 CA SER A 1 7.597 14.941 7.835 1.00 0.14 C HETATM 899 C SER A 1 6.790 13.658 7.996 1.00 0.21 C HETATM 900 O SER A 1 6.342 13.067 7.013 1.00 -0.39 O HETATM 901 N SER A 1 6.606 13.232 9.241 1.00 -0.26 N HETATM 902 CA SER A 1 5.850 12.019 9.531 1.00 0.13 C HETATM 903 C SER A 1 4.599 11.937 8.663 1.00 0.20 C HETATM 904 O SER A 1 4.278 10.880 8.116 1.00 -0.39 O HETATM 905 N SER A 1 3.896 13.057 8.538 1.00 -0.26 N HETATM 906 CA SER A 1 2.680 13.112 7.734 1.00 0.13 C HETATM 907 C SER A 1 2.858 12.352 6.424 1.00 0.20 C HETATM 908 O SER A 1 2.006 11.551 6.037 1.00 -0.39 O HETATM 909 N SER A 1 3.972 12.607 5.745 1.00 -0.26 N HETATM 910 CA SER A 1 4.264 11.945 4.479 1.00 0.13 C HETATM 911 C SER A 1 3.922 10.461 4.548 1.00 0.21 C HETATM 912 O SER A 1 4.658 9.655 5.118 1.00 -0.39 O HETATM 913 N SER A 1 2.779 10.088 3.953 1.00 -0.25 N HETATM 914 CA SER A 1 2.315 8.698 3.931 1.00 0.13 C HETATM 915 C SER A 1 3.181 7.811 3.043 1.00 0.20 C HETATM 916 O SER A 1 2.934 7.689 1.844 1.00 -0.39 O HETATM 917 N SER A 1 4.196 7.194 3.640 1.00 -0.26 N HETATM 918 CA SER A 1 5.098 6.319 2.902 1.00 0.13 C HETATM 919 C SER A 1 4.335 5.499 1.866 1.00 0.20 C HETATM 920 O SER A 1 4.853 5.197 0.792 1.00 -0.39 O HETATM 921 N SER A 1 3.099 5.140 2.199 1.00 -0.27 N HETATM 922 CA SER A 1 2.263 4.354 1.299 1.00 0.11 C HETATM 923 C SER A 1 1.495 5.258 0.340 1.00 0.06 C HETATM 924 O SER A 1 2.010 5.649 -0.707 1.00 -0.57 O HETATM 925 OXT SER A 1 0.345 5.615 0.594 1.00 -0.57 O HETATM 926 CB SER A 1 1.284 3.493 2.100 1.00 0.07 C HETATM 927 CG SER A 1 1.809 3.154 3.482 1.00 0.18 C HETATM 928 OD1 SER A 1 2.497 2.149 3.666 1.00 -0.40 O HETATM 929 ND2 SER A 1 1.487 3.991 4.460 1.00 -0.30 N HETATM 930 H120 SER A 1 1.806 3.817 5.392 1.00 0.18 H HETATM 931 H121 SER A 1 0.926 4.795 4.265 1.00 0.18 H HETATM 932 H118 SER A 1 1.106 2.557 1.551 1.00 0.05 H HETATM 933 H119 SER A 1 0.337 4.042 2.207 1.00 0.05 H HETATM 934 H117 SER A 1 2.913 3.691 0.709 1.00 0.08 H HETATM 935 H116 SER A 1 2.734 5.416 3.088 1.00 0.19 H HETATM 936 CB SER A 1 5.839 5.386 3.862 1.00 -0.00 C HETATM 937 CG SER A 1 5.035 5.023 5.099 1.00 0.00 C HETATM 938 CD SER A 1 5.421 5.851 6.310 1.00 0.04 C HETATM 939 OE1 SER A 1 6.456 5.538 6.936 1.00 -0.57 O HETATM 940 OE2 SER A 1 4.690 6.811 6.631 1.00 -0.57 O HETATM 941 H114 SER A 1 5.204 3.961 5.330 1.00 0.04 H HETATM 942 H115 SER A 1 3.968 5.186 4.886 1.00 0.04 H HETATM 943 H112 SER A 1 6.766 5.883 4.183 1.00 0.03 H HETATM 944 H113 SER A 1 6.087 4.459 3.324 1.00 0.03 H HETATM 945 H111 SER A 1 5.837 6.943 2.378 1.00 0.08 H HETATM 946 H110 SER A 1 4.344 7.334 4.619 1.00 0.19 H HETATM 947 CB SER A 1 0.899 8.806 3.360 1.00 -0.01 C HETATM 948 CG SER A 1 0.911 10.057 2.551 1.00 -0.03 C HETATM 949 CD SER A 1 1.853 10.995 3.254 1.00 0.04 C HETATM 950 H108 SER A 1 2.391 11.627 2.532 1.00 0.05 H HETATM 951 H109 SER A 1 1.313 11.633 3.969 1.00 0.05 H HETATM 952 H106 SER A 1 -0.098 10.492 2.505 1.00 0.03 H HETATM 953 H107 SER A 1 1.268 9.850 1.531 1.00 0.03 H HETATM 954 H104 SER A 1 0.158 8.875 4.170 1.00 0.03 H HETATM 955 H105 SER A 1 0.669 7.937 2.726 1.00 0.03 H HETATM 956 H103 SER A 1 2.297 8.281 4.949 1.00 0.08 H HETATM 957 CB SER A 1 5.739 12.124 4.116 1.00 -0.01 C HETATM 958 CG SER A 1 6.087 13.382 3.320 1.00 -0.04 C HETATM 959 CD1 SER A 1 6.795 14.396 4.206 1.00 -0.06 C HETATM 960 H97 SER A 1 7.037 15.293 3.616 1.00 0.02 H HETATM 961 H98 SER A 1 7.723 13.955 4.599 1.00 0.02 H HETATM 962 H99 SER A 1 6.138 14.674 5.043 1.00 0.02 H HETATM 963 CD2 SER A 1 6.948 13.030 2.115 1.00 -0.06 C HETATM 964 H100 SER A 1 6.419 12.297 1.488 1.00 0.02 H HETATM 965 H101 SER A 1 7.901 12.600 2.458 1.00 0.02 H HETATM 966 H102 SER A 1 7.146 13.939 1.528 1.00 0.02 H HETATM 967 H96 SER A 1 5.151 13.833 2.957 1.00 0.03 H HETATM 968 H94 SER A 1 6.046 11.253 3.519 1.00 0.03 H HETATM 969 H95 SER A 1 6.315 12.149 5.053 1.00 0.03 H HETATM 970 H93 SER A 1 3.650 12.409 3.693 1.00 0.08 H HETATM 971 H92 SER A 1 4.626 13.269 6.111 1.00 0.19 H HETATM 972 CB SER A 1 2.300 14.566 7.447 1.00 -0.01 C HETATM 973 CG SER A 1 0.845 14.813 7.050 1.00 -0.04 C HETATM 974 CD1 SER A 1 0.390 16.187 7.518 1.00 -0.06 C HETATM 975 H86 SER A 1 -0.658 16.346 7.224 1.00 0.02 H HETATM 976 H87 SER A 1 1.022 16.960 7.056 1.00 0.02 H HETATM 977 H88 SER A 1 0.477 16.249 8.613 1.00 0.02 H HETATM 978 CD2 SER A 1 0.672 14.677 5.544 1.00 -0.06 C HETATM 979 H89 SER A 1 1.006 13.678 5.225 1.00 0.02 H HETATM 980 H90 SER A 1 1.274 15.444 5.035 1.00 0.02 H HETATM 981 H91 SER A 1 -0.388 14.810 5.283 1.00 0.02 H HETATM 982 H85 SER A 1 0.218 14.054 7.541 1.00 0.03 H HETATM 983 H83 SER A 1 2.938 14.925 6.626 1.00 0.03 H HETATM 984 H84 SER A 1 2.505 15.153 8.354 1.00 0.03 H HETATM 985 H82 SER A 1 1.865 12.641 8.303 1.00 0.08 H HETATM 986 H81 SER A 1 4.208 13.883 9.007 1.00 0.19 H HETATM 987 CB SER A 1 5.461 11.977 11.010 1.00 -0.01 C HETATM 988 CG SER A 1 4.964 10.618 11.471 1.00 -0.04 C HETATM 989 CD SER A 1 5.458 10.288 12.869 1.00 -0.01 C HETATM 990 CE SER A 1 6.851 9.677 12.839 1.00 -0.04 C HETATM 991 NZ SER A 1 7.190 9.006 14.125 1.00 0.22 N HETATM 992 H78 SER A 1 8.117 8.615 14.066 1.00 0.20 H HETATM 993 H79 SER A 1 6.526 8.270 14.305 1.00 0.20 H HETATM 994 H80 SER A 1 7.156 9.679 14.874 1.00 0.20 H HETATM 995 H76 SER A 1 7.585 10.474 12.649 1.00 0.08 H HETATM 996 H77 SER A 1 6.897 8.935 12.028 1.00 0.08 H HETATM 997 H74 SER A 1 4.764 9.572 13.334 1.00 0.03 H HETATM 998 H75 SER A 1 5.486 11.212 13.466 1.00 0.03 H HETATM 999 H72 SER A 1 5.327 9.849 10.773 1.00 0.03 H HETATM 1000 H73 SER A 1 3.864 10.622 11.473 1.00 0.03 H HETATM 1001 H70 SER A 1 4.663 12.715 11.181 1.00 0.03 H HETATM 1002 H71 SER A 1 6.343 12.246 11.609 1.00 0.03 H HETATM 1003 H69 SER A 1 6.487 11.150 9.310 1.00 0.08 H HETATM 1004 H68 SER A 1 6.996 13.756 9.998 1.00 0.19 H HETATM 1005 CB SER A 1 9.035 14.716 8.307 1.00 0.00 C HETATM 1006 CG SER A 1 9.843 13.874 7.367 1.00 -0.04 C HETATM 1007 CD1 SER A 1 10.486 12.705 7.660 1.00 0.02 C HETATM 1008 NE1 SER A 1 11.123 12.226 6.541 1.00 -0.29 N HETATM 1009 CE2 SER A 1 10.899 13.085 5.499 1.00 0.06 C HETATM 1010 CD2 SER A 1 10.096 14.137 5.982 1.00 -0.02 C HETATM 1011 CE3 SER A 1 9.722 15.157 5.104 1.00 -0.07 C HETATM 1012 CZ3 SER A 1 10.153 15.099 3.793 1.00 -0.08 C HETATM 1013 CH2 SER A 1 10.951 14.040 3.339 1.00 -0.08 C HETATM 1014 CZ2 SER A 1 11.333 13.028 4.177 1.00 -0.04 C HETATM 1015 H65 SER A 1 11.952 12.211 3.824 1.00 0.05 H HETATM 1016 H67 SER A 1 11.272 14.022 2.304 1.00 0.05 H HETATM 1017 H66 SER A 1 9.869 15.886 3.104 1.00 0.05 H HETATM 1018 H64 SER A 1 9.104 15.980 5.446 1.00 0.05 H HETATM 1019 H63 SER A 1 11.679 11.360 6.494 1.00 0.22 H HETATM 1020 H62 SER A 1 10.493 12.224 8.637 1.00 0.08 H HETATM 1021 H60 SER A 1 9.007 14.216 9.287 1.00 0.04 H HETATM 1022 H61 SER A 1 9.526 15.695 8.409 1.00 0.04 H HETATM 1023 H59 SER A 1 7.615 15.211 6.769 1.00 0.08 H HETATM 1024 H58 SER A 1 7.575 16.729 8.998 1.00 0.19 H HETATM 1025 CB SER A 1 5.461 18.630 8.767 1.00 -0.01 C HETATM 1026 CG SER A 1 5.549 19.895 9.622 1.00 -0.04 C HETATM 1027 CD1 SER A 1 5.771 21.117 8.745 1.00 -0.06 C HETATM 1028 H52 SER A 1 5.832 22.015 9.377 1.00 0.02 H HETATM 1029 H53 SER A 1 4.933 21.220 8.040 1.00 0.02 H HETATM 1030 H54 SER A 1 6.710 21.000 8.183 1.00 0.02 H HETATM 1031 CD2 SER A 1 4.290 20.060 10.461 1.00 -0.06 C HETATM 1032 H55 SER A 1 4.147 19.167 11.087 1.00 0.02 H HETATM 1033 H56 SER A 1 3.421 20.185 9.798 1.00 0.02 H HETATM 1034 H57 SER A 1 4.391 20.947 11.104 1.00 0.02 H HETATM 1035 H51 SER A 1 6.408 19.795 10.302 1.00 0.03 H HETATM 1036 H49 SER A 1 4.662 18.780 8.026 1.00 0.03 H HETATM 1037 H50 SER A 1 6.423 18.506 8.249 1.00 0.03 H HETATM 1038 H48 SER A 1 4.075 17.235 9.640 1.00 0.08 H HETATM 1039 H47 SER A 1 6.512 18.014 11.025 1.00 0.19 H HETATM 1040 CB SER A 1 5.988 18.127 13.656 1.00 0.04 C HETATM 1041 CG SER A 1 4.649 18.408 14.309 1.00 0.04 C HETATM 1042 OD1 SER A 1 3.624 17.909 13.800 1.00 -0.57 O HETATM 1043 OD2 SER A 1 4.625 19.128 15.329 1.00 -0.57 O HETATM 1044 H45 SER A 1 6.117 18.812 12.805 1.00 0.05 H HETATM 1045 H46 SER A 1 6.785 18.305 14.393 1.00 0.05 H HETATM 1046 H44 SER A 1 5.619 16.020 13.879 1.00 0.08 H HETATM 1047 H43 SER A 1 8.208 16.915 13.375 1.00 0.19 H HETATM 1048 CB SER A 1 9.855 14.376 13.747 1.00 0.08 C HETATM 1049 OG SER A 1 10.151 12.991 13.700 1.00 -0.39 O HETATM 1050 H42 SER A 1 10.457 12.704 14.553 1.00 0.21 H HETATM 1051 H40 SER A 1 9.075 14.551 14.503 1.00 0.06 H HETATM 1052 H41 SER A 1 10.765 14.928 14.024 1.00 0.06 H HETATM 1053 H39 SER A 1 9.537 14.098 11.637 1.00 0.08 H HETATM 1054 H38 SER A 1 10.888 16.359 12.528 1.00 0.19 H HETATM 1055 CB SER A 1 11.868 17.600 9.927 1.00 0.02 C HETATM 1056 CG SER A 1 11.770 17.655 8.430 1.00 -0.04 C HETATM 1057 CD1 SER A 1 10.534 17.694 7.804 1.00 -0.06 C HETATM 1058 CE1 SER A 1 10.440 17.745 6.426 1.00 -0.07 C HETATM 1059 CZ SER A 1 11.588 17.756 5.657 1.00 -0.07 C HETATM 1060 CE2 SER A 1 12.826 17.718 6.269 1.00 -0.07 C HETATM 1061 CD2 SER A 1 12.913 17.667 7.647 1.00 -0.06 C HETATM 1062 H34 SER A 1 13.887 17.636 8.121 1.00 0.06 H HETATM 1063 H36 SER A 1 13.728 17.728 5.668 1.00 0.06 H HETATM 1064 H37 SER A 1 11.517 17.794 4.576 1.00 0.06 H HETATM 1065 H35 SER A 1 9.467 17.776 5.949 1.00 0.06 H HETATM 1066 H33 SER A 1 9.630 17.684 8.402 1.00 0.06 H HETATM 1067 H31 SER A 1 12.103 16.567 10.223 1.00 0.05 H HETATM 1068 H32 SER A 1 12.682 18.267 10.247 1.00 0.05 H HETATM 1069 H30 SER A 1 10.017 18.694 9.973 1.00 0.08 H HETATM 1070 H29 SER A 1 11.805 19.169 11.963 1.00 0.19 H HETATM 1071 CB SER A 1 12.000 19.507 14.224 1.00 0.09 C HETATM 1072 OG1 SER A 1 12.352 19.497 15.612 1.00 -0.39 O HETATM 1073 H25 SER A 1 13.293 19.396 15.698 1.00 0.21 H HETATM 1074 CG2 SER A 1 12.740 20.632 13.516 1.00 -0.03 C HETATM 1075 H26 SER A 1 13.824 20.494 13.641 1.00 0.03 H HETATM 1076 H27 SER A 1 12.441 21.598 13.950 1.00 0.03 H HETATM 1077 H28 SER A 1 12.490 20.618 12.445 1.00 0.03 H HETATM 1078 H24 SER A 1 12.299 18.549 13.774 1.00 0.06 H HETATM 1079 H23 SER A 1 10.254 20.736 13.904 1.00 0.08 H HETATM 1080 H22 SER A 1 9.506 19.922 15.949 1.00 0.19 H HETATM 1081 CB SER A 1 7.532 18.597 16.930 1.00 -0.00 C HETATM 1082 CG SER A 1 7.570 19.419 18.208 1.00 0.00 C HETATM 1083 CD SER A 1 6.239 20.074 18.519 1.00 0.04 C HETATM 1084 OE1 SER A 1 5.481 20.362 17.569 1.00 -0.57 O HETATM 1085 OE2 SER A 1 5.954 20.298 19.715 1.00 -0.57 O HETATM 1086 H20 SER A 1 8.332 20.204 18.099 1.00 0.04 H HETATM 1087 H21 SER A 1 7.841 18.758 19.044 1.00 0.04 H HETATM 1088 H18 SER A 1 6.610 17.997 16.930 1.00 0.03 H HETATM 1089 H19 SER A 1 7.521 19.287 16.073 1.00 0.03 H HETATM 1090 H17 SER A 1 8.351 16.618 16.724 1.00 0.08 H HETATM 1091 H16 SER A 1 10.204 18.568 18.007 1.00 0.19 H HETATM 1092 CB SER A 1 11.962 16.356 19.730 1.00 0.00 C HETATM 1093 CG SER A 1 13.099 16.815 20.628 1.00 0.04 C HETATM 1094 CD SER A 1 13.159 18.323 20.770 1.00 0.17 C HETATM 1095 OE1 SER A 1 13.079 18.857 21.876 1.00 -0.40 O HETATM 1096 NE2 SER A 1 13.300 19.019 19.648 1.00 -0.30 N HETATM 1097 H14 SER A 1 13.345 20.017 19.681 1.00 0.18 H HETATM 1098 H15 SER A 1 13.361 18.545 18.770 1.00 0.18 H HETATM 1099 H12 SER A 1 14.050 16.464 20.200 1.00 0.05 H HETATM 1100 H13 SER A 1 12.960 16.373 21.626 1.00 0.05 H HETATM 1101 H10 SER A 1 12.245 16.547 18.684 1.00 0.03 H HETATM 1102 H11 SER A 1 11.816 15.276 19.878 1.00 0.03 H HETATM 1103 H9 SER A 1 10.825 18.148 20.085 1.00 0.08 H HETATM 1104 H8 SER A 1 10.255 15.673 21.579 1.00 0.19 H HETATM 1105 CB SER A 1 9.760 17.117 24.480 1.00 0.10 C HETATM 1106 OG SER A 1 10.915 17.791 24.009 1.00 -0.39 O HETATM 1107 H7 SER A 1 10.657 18.605 23.592 1.00 0.21 H HETATM 1108 H5 SER A 1 10.065 16.178 24.966 1.00 0.06 H HETATM 1109 H6 SER A 1 9.244 17.757 25.211 1.00 0.06 H HETATM 1110 H4 SER A 1 7.822 17.243 23.555 1.00 0.11 H HETATM 1111 H1 SER A 1 8.289 14.975 24.067 1.00 0.20 H HETATM 1112 H2 SER A 1 9.523 14.932 22.979 1.00 0.20 H HETATM 1113 H3 SER A 1 7.978 15.158 22.461 1.00 0.20 H CONECT 1 2 12 13 14 CONECT 12 1 CONECT 13 1 CONECT 14 1 CONECT 865 866 1111 1112 1113 CONECT 866 865 867 1105 1110 CONECT 867 866 868 869 CONECT 868 867 CONECT 869 867 870 1104 CONECT 870 869 871 1092 1103 CONECT 871 870 872 873 CONECT 872 871 CONECT 873 871 874 1091 CONECT 874 873 875 1081 1090 CONECT 875 874 876 877 CONECT 876 875 CONECT 877 875 878 1080 CONECT 878 877 879 1071 1079 CONECT 879 878 880 881 CONECT 880 879 CONECT 881 879 882 1070 CONECT 882 881 883 1055 1069 CONECT 883 882 884 885 CONECT 884 883 CONECT 885 883 886 1054 CONECT 886 885 887 1048 1053 CONECT 887 886 888 889 CONECT 888 887 CONECT 889 887 890 1047 CONECT 890 889 891 1040 1046 CONECT 891 890 892 893 CONECT 892 891 CONECT 893 891 894 1039 CONECT 894 893 895 1025 1038 CONECT 895 894 896 897 CONECT 896 895 CONECT 897 895 898 1024 CONECT 898 897 899 1005 1023 CONECT 899 898 900 901 CONECT 900 899 CONECT 901 899 902 1004 CONECT 902 901 903 987 1003 CONECT 903 902 904 905 CONECT 904 903 CONECT 905 903 906 986 CONECT 906 905 907 972 985 CONECT 907 906 908 909 CONECT 908 907 CONECT 909 907 910 971 CONECT 910 909 911 957 970 CONECT 911 910 912 913 CONECT 912 911 CONECT 913 911 914 949 CONECT 914 913 915 947 956 CONECT 915 914 916 917 CONECT 916 915 CONECT 917 915 918 946 CONECT 918 917 919 936 945 CONECT 919 918 920 921 CONECT 920 919 CONECT 921 919 922 935 CONECT 922 921 923 926 934 CONECT 923 922 924 925 CONECT 924 923 CONECT 925 923 CONECT 926 922 927 932 933 CONECT 927 926 928 929 CONECT 928 927 CONECT 929 927 930 931 CONECT 930 929 CONECT 931 929 CONECT 932 926 CONECT 933 926 CONECT 934 922 CONECT 935 921 CONECT 936 918 937 943 944 CONECT 937 936 938 941 942 CONECT 938 937 939 940 CONECT 939 938 CONECT 940 938 CONECT 941 937 CONECT 942 937 CONECT 943 936 CONECT 944 936 CONECT 945 918 CONECT 946 917 CONECT 947 914 948 954 955 CONECT 948 947 949 952 953 CONECT 949 913 948 950 951 CONECT 950 949 CONECT 951 949 CONECT 952 948 CONECT 953 948 CONECT 954 947 CONECT 955 947 CONECT 956 914 CONECT 957 910 958 968 969 CONECT 958 957 959 963 967 CONECT 959 958 960 961 962 CONECT 960 959 CONECT 961 959 CONECT 962 959 CONECT 963 958 964 965 966 CONECT 964 963 CONECT 965 963 CONECT 966 963 CONECT 967 958 CONECT 968 957 CONECT 969 957 CONECT 970 910 CONECT 971 909 CONECT 972 906 973 983 984 CONECT 973 972 974 978 982 CONECT 974 973 975 976 977 CONECT 975 974 CONECT 976 974 CONECT 977 974 CONECT 978 973 979 980 981 CONECT 979 978 CONECT 980 978 CONECT 981 978 CONECT 982 973 CONECT 983 972 CONECT 984 972 CONECT 985 906 CONECT 986 905 CONECT 987 902 988 1001 1002 CONECT 988 987 989 999 1000 CONECT 989 988 990 997 998 CONECT 990 989 991 995 996 CONECT 991 990 992 993 994 CONECT 992 991 CONECT 993 991 CONECT 994 991 CONECT 995 990 CONECT 996 990 CONECT 997 989 CONECT 998 989 CONECT 999 988 CONECT 1000 988 CONECT 1001 987 CONECT 1002 987 CONECT 1003 902 CONECT 1004 901 CONECT 1005 898 1006 1021 1022 CONECT 1006 1005 1007 1010 CONECT 1007 1006 1008 1020 CONECT 1008 1007 1009 1019 CONECT 1009 1008 1010 1014 CONECT 1010 1006 1009 1011 CONECT 1011 1010 1012 1018 CONECT 1012 1011 1013 1017 CONECT 1013 1012 1014 1016 CONECT 1014 1009 1013 1015 CONECT 1015 1014 CONECT 1016 1013 CONECT 1017 1012 CONECT 1018 1011 CONECT 1019 1008 CONECT 1020 1007 CONECT 1021 1005 CONECT 1022 1005 CONECT 1023 898 CONECT 1024 897 CONECT 1025 894 1026 1036 1037 CONECT 1026 1025 1027 1031 1035 CONECT 1027 1026 1028 1029 1030 CONECT 1028 1027 CONECT 1029 1027 CONECT 1030 1027 CONECT 1031 1026 1032 1033 1034 CONECT 1032 1031 CONECT 1033 1031 CONECT 1034 1031 CONECT 1035 1026 CONECT 1036 1025 CONECT 1037 1025 CONECT 1038 894 CONECT 1039 893 CONECT 1040 890 1041 1044 1045 CONECT 1041 1040 1042 1043 CONECT 1042 1041 CONECT 1043 1041 CONECT 1044 1040 CONECT 1045 1040 CONECT 1046 890 CONECT 1047 889 CONECT 1048 886 1049 1051 1052 CONECT 1049 1048 1050 CONECT 1050 1049 CONECT 1051 1048 CONECT 1052 1048 CONECT 1053 886 CONECT 1054 885 CONECT 1055 882 1056 1067 1068 CONECT 1056 1055 1057 1061 CONECT 1057 1056 1058 1066 CONECT 1058 1057 1059 1065 CONECT 1059 1058 1060 1064 CONECT 1060 1059 1061 1063 CONECT 1061 1056 1060 1062 CONECT 1062 1061 CONECT 1063 1060 CONECT 1064 1059 CONECT 1065 1058 CONECT 1066 1057 CONECT 1067 1055 CONECT 1068 1055 CONECT 1069 882 CONECT 1070 881 CONECT 1071 878 1072 1074 1078 CONECT 1072 1071 1073 CONECT 1073 1072 CONECT 1074 1071 1075 1076 1077 CONECT 1075 1074 CONECT 1076 1074 CONECT 1077 1074 CONECT 1078 1071 CONECT 1079 878 CONECT 1080 877 CONECT 1081 874 1082 1088 1089 CONECT 1082 1081 1083 1086 1087 CONECT 1083 1082 1084 1085 CONECT 1084 1083 CONECT 1085 1083 CONECT 1086 1082 CONECT 1087 1082 CONECT 1088 1081 CONECT 1089 1081 CONECT 1090 874 CONECT 1091 873 CONECT 1092 870 1093 1101 1102 CONECT 1093 1092 1094 1099 1100 CONECT 1094 1093 1095 1096 CONECT 1095 1094 CONECT 1096 1094 1097 1098 CONECT 1097 1096 CONECT 1098 1096 CONECT 1099 1093 CONECT 1100 1093 CONECT 1101 1092 CONECT 1102 1092 CONECT 1103 870 CONECT 1104 869 CONECT 1105 866 1106 1108 1109 CONECT 1106 1105 1107 CONECT 1107 1106 CONECT 1108 1105 CONECT 1109 1105 CONECT 1110 866 CONECT 1111 865 CONECT 1112 865 CONECT 1113 865 MASTER 0 0 0 0 0 0 0 0 1112 1 253 7 END
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Structure:
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Protein
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PDB Code
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PDBbind
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RCSB PDB
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RCSB PDB
PDBbind
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3fdt
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PDBbind
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3gv6
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PDBbind
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3h91
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3hqh
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PDBbind
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PDBbind
15-mer
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PDBbind
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RCSB PDB
PDBbind
15-mer
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PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
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15-mer
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RCSB PDB
PDBbind
15-mer
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RCSB PDB
PDBbind
15-mer
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RCSB PDB
PDBbind
15-mer
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RCSB PDB
PDBbind
15-mer
5j19
RCSB PDB
PDBbind
15-mer
5j9k
RCSB PDB
PDBbind
15-mer
5jlz
RCSB PDB
PDBbind
15-mer
5ksu
RCSB PDB
PDBbind
15-mer
5ksv
RCSB PDB
PDBbind
15-mer
5kzp
RCSB PDB
PDBbind
15-mer
5lax
RCSB PDB
PDBbind
15-mer
5mlo
RCSB PDB
PDBbind
15-mer
5o45
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PDBbind
15-mer
5svz
RCSB PDB
PDBbind
15-mer
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PDBbind
15-mer
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PDBbind
15-mer
5u66
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PDBbind
15-mer
5ul6
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15-mer
5uwj
RCSB PDB
PDBbind
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5v4b
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PDBbind
15-mer
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RCSB PDB
PDBbind
15-mer
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PDBbind
15-mer
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PDBbind
15-mer
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PDBbind
15-mer
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RCSB PDB
PDBbind
15-mer
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PDBbind
15-mer
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RCSB PDB
PDBbind
15-mer
6b5m
RCSB PDB
PDBbind
15-mer
6b5o
RCSB PDB
PDBbind
15-mer
6b5r
RCSB PDB
PDBbind
15-mer
6b5t
RCSB PDB
PDBbind
15-mer
6biz
RCSB PDB
PDBbind
15-mer
6f0y
RCSB PDB
PDBbind
15-mer
6rmm
RCSB PDB
PDBbind
15-mer
6rml
RCSB PDB
PDBbind
15-mer
6q9t
RCSB PDB
PDBbind
15-mer
6hol
RCSB PDB
PDBbind
15-mer
6e5x
RCSB PDB
PDBbind
15-mer
6bnt
RCSB PDB
PDBbind
15-mer
5zk9
RCSB PDB
PDBbind
15-mer
5zjz
RCSB PDB
PDBbind
15-mer
5vtb
RCSB PDB
PDBbind
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RCSB PDB
PDBbind
15-mer
Entry Information
PDB ID
2mwy
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
MdmX
Ligand Name
15-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=0.15uM
Release Year
2016
Protein/NA Sequence
Check fasta file
Primary Reference
(2016) J.Mol.Biol. Vol. 428: pp. 1290-1303
Ligand Properties
Formula
C
8
2
H
1
2
5
N
1
9
O
2
7
Molecular Weight
1808.980
Exact Mass
1807.900
No. of atoms
253
No. of bonds
256
Polar Surface Area
765.75
LOGP Value
-3.57 (
Computed with XLOGP3
)
-1.38 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 21
No. of Hydrogen Bond Acceptors: 27
No. of Rotatable Bonds: 71
No. of Nitrogen and Oxygen Atoms: 46
No. of Rings: 4
Canonical SMILES
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCC(=O)O)CC(C)C)CC(C)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CCC(=O)N)CCC(=O)O)Cc1ccccc1)CO)CC(=O)O)CC(C)C
InChI String
InChI=1S/C82H123N19O27/c1-40(2)30-53(93-77(122)57(36-66(111)112)95-78(123)60(39-103)99-75(120)55(33-44-16-9-8-10-17-44)96-80(125)67(43(7)104)100-72(117)52(24-27-65(109)110)90-70(115)50(22-25-62(85)105)88-68(113)47(84)38-102)73(118)94-56(34-45-37-87-48-19-12-11-18-46(45)48)76(121)89-49(20-13-14-28-83)69(114)92-54(31-41(3)4)74(119)97-58(32-42(5)6)81(126)101-29-15-21-61(101)79(124)91-51(23-26-64(107)108)71(116)98-59(82(127)128)35-63(86)106/h8-12,16-19,37,40-43,47,49-61,67,87,102-104H,13-15,20-36,38-39,83-84H2,1-7H3,(H2,85,105)(H2,86,106)(H,88,113)(H,89,121)(H,90,115)(H,91,124)(H,92,114)(H,93,122)(H,94,118)(H,95,123)(H,96,125)(H,97,119)(H,98,116)(H,99,120)(H,100,117)(H,107,108)(H,109,110)(H,111,112)(H,127,128)/p+2/t43-,47+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,67+/m1/s1
Links to External Databases
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UniProtKB AC
UniProt accession number (AC):
O15151
P04637
Entrez Gene ID
NCBI Entrez Gene ID:
4194
7157
ASD
Information of known allosteric effects of PDB entries
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