Browse entries in the PDBbind-CN Database
HEADER 6Q9L_COMPLEX COMPND 6Q9L_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 94 GLN ILE PRO ALA SER GLU GLN GLU THR LEU VAL ARG PRO SEQRES 2 A 94 LYS PRO LEU LEU LEU LYS LEU LEU LYS SER VAL GLY ALA SEQRES 3 A 94 GLN LYS ASP THR TYR THR MET LYS GLU VAL LEU PHE TYR SEQRES 4 A 94 LEU GLY GLN TYR ILE MET THR LYS ARG LEU TYR ASP GLU SEQRES 5 A 94 LYS GLN GLN HIS ILE VAL TYR CYS SER ASN ASP LEU LEU SEQRES 6 A 94 GLY ASP LEU PHE GLY VAL PRO SER PHE SER VAL LYS GLU SEQRES 7 A 94 HIS ARG LYS ILE TYR THR MET ILE TYR ARG ASN LEU VAL SEQRES 8 A 94 VAL VAL ASN HET HTZ A 239 88 ATOM 1 N GLN A 18 0.736 10.347 7.767 1.00 16.54 N ATOM 2 CA GLN A 18 1.044 8.918 7.485 1.00 15.92 C ATOM 3 C GLN A 18 1.419 8.156 8.753 1.00 15.07 C ATOM 4 O GLN A 18 1.141 6.955 8.874 1.00 16.36 O ATOM 5 CB GLN A 18 2.195 8.806 6.484 1.00 15.42 C ATOM 6 CG GLN A 18 1.848 9.301 5.091 1.00 15.96 C ATOM 7 CD GLN A 18 2.831 8.801 4.039 1.00 15.50 C ATOM 8 OE1 GLN A 18 3.252 7.631 4.051 1.00 14.03 O ATOM 9 NE2 GLN A 18 3.208 9.690 3.118 1.00 17.03 N ATOM 10 HE22 GLN A 18 2.831 10.659 3.145 1.00 0.00 H ATOM 11 HE21 GLN A 18 3.879 9.414 2.373 1.00 0.00 H ATOM 12 HN3 GLN A 18 1.570 10.804 8.188 1.00 0.00 H ATOM 13 HN2 GLN A 18 -0.063 10.404 8.430 1.00 0.00 H ATOM 14 HN1 GLN A 18 0.486 10.828 6.879 1.00 0.00 H ATOM 15 N ILE A 19 2.094 8.850 9.660 1.00 13.66 N ATOM 16 CA ILE A 19 2.581 8.270 10.903 1.00 13.00 C ATOM 17 C ILE A 19 1.955 9.043 12.063 1.00 13.85 C ATOM 18 O ILE A 19 2.093 10.266 12.152 1.00 14.31 O ATOM 19 CB ILE A 19 4.124 8.346 11.003 1.00 11.98 C ATOM 20 CG1 ILE A 19 4.815 7.729 9.760 1.00 11.54 C ATOM 21 CG2 ILE A 19 4.619 7.756 12.345 1.00 11.26 C ATOM 22 CD1 ILE A 19 4.632 6.217 9.548 1.00 11.51 C ATOM 23 H ILE A 19 2.284 9.855 9.474 1.00 0.00 H ATOM 24 N PRO A 20 1.272 8.340 12.970 1.00 14.18 N ATOM 25 CA PRO A 20 0.651 9.094 14.071 1.00 14.57 C ATOM 26 C PRO A 20 1.656 9.904 14.894 1.00 13.67 C ATOM 27 O PRO A 20 2.801 9.472 15.099 1.00 12.84 O ATOM 28 CB PRO A 20 0.035 8.003 14.946 1.00 15.29 C ATOM 29 CG PRO A 20 -0.075 6.803 14.085 1.00 15.60 C ATOM 30 CD PRO A 20 0.982 6.896 13.039 1.00 14.00 C ATOM 31 N ALA A 21 1.215 11.062 15.381 1.00 13.84 N ATOM 32 CA ALA A 21 2.066 11.928 16.182 1.00 13.17 C ATOM 33 C ALA A 21 2.663 11.166 17.367 1.00 13.19 C ATOM 34 O ALA A 21 3.826 11.338 17.704 1.00 12.33 O ATOM 35 CB ALA A 21 1.306 13.151 16.633 1.00 14.28 C ATOM 36 H ALA A 21 0.237 11.355 15.184 1.00 0.00 H ATOM 37 N SER A 22 1.869 10.287 17.982 1.00 13.78 N ATOM 38 CA SER A 22 2.317 9.477 19.113 1.00 14.04 C ATOM 39 C SER A 22 3.526 8.642 18.743 1.00 13.33 C ATOM 40 O SER A 22 4.455 8.475 19.523 1.00 13.65 O ATOM 41 CB SER A 22 1.181 8.577 19.629 1.00 14.78 C ATOM 42 OG SER A 22 0.626 7.793 18.594 1.00 17.62 O ATOM 43 HG SER A 22 -0.099 7.229 18.962 1.00 0.00 H ATOM 44 H SER A 22 0.892 10.174 17.643 1.00 0.00 H ATOM 45 N GLU A 23 3.527 8.135 17.523 1.00 11.53 N ATOM 46 CA GLU A 23 4.648 7.309 17.085 1.00 10.73 C ATOM 47 C GLU A 23 5.881 8.147 16.722 1.00 9.07 C ATOM 48 O GLU A 23 7.020 7.766 17.004 1.00 8.95 O ATOM 49 CB GLU A 23 4.214 6.397 15.950 1.00 11.02 C ATOM 50 CG GLU A 23 5.284 5.457 15.507 1.00 11.41 C ATOM 51 CD GLU A 23 4.811 4.445 14.504 1.00 10.76 C ATOM 52 OE1 GLU A 23 3.630 4.488 14.126 1.00 13.10 O ATOM 53 OE2 GLU A 23 5.619 3.579 14.116 1.00 11.31 O ATOM 54 H GLU A 23 2.733 8.323 16.878 1.00 0.00 H ATOM 55 N GLN A 24 5.645 9.292 16.100 1.00 8.76 N ATOM 56 CA GLN A 24 6.726 10.202 15.795 1.00 8.23 C ATOM 57 C GLN A 24 7.424 10.629 17.090 1.00 8.24 C ATOM 58 O GLN A 24 8.620 10.888 17.077 1.00 8.30 O ATOM 59 CB GLN A 24 6.191 11.434 15.083 1.00 9.40 C ATOM 60 CG GLN A 24 5.539 11.170 13.722 1.00 10.98 C ATOM 61 CD GLN A 24 4.848 12.442 13.231 1.00 15.41 C ATOM 62 OE1 GLN A 24 4.964 13.504 13.862 1.00 20.79 O ATOM 63 NE2 GLN A 24 4.140 12.356 12.105 1.00 17.36 N ATOM 64 HE22 GLN A 24 4.067 11.447 11.605 1.00 0.00 H ATOM 65 HE21 GLN A 24 3.661 13.198 11.726 1.00 0.00 H ATOM 66 H GLN A 24 4.672 9.539 15.828 1.00 0.00 H ATOM 67 N GLU A 25 6.673 10.720 18.193 1.00 9.20 N ATOM 68 CA GLU A 25 7.224 11.180 19.463 1.00 10.71 C ATOM 69 C GLU A 25 7.906 10.081 20.277 1.00 10.06 C ATOM 70 O GLU A 25 8.410 10.362 21.374 1.00 11.44 O ATOM 71 CB GLU A 25 6.138 11.882 20.294 1.00 12.25 C ATOM 72 CG GLU A 25 5.546 13.131 19.621 1.00 15.03 C ATOM 73 CD GLU A 25 4.127 13.496 20.102 1.00 16.31 C ATOM 74 OE1 GLU A 25 3.644 12.931 21.119 1.00 21.80 O ATOM 75 OE2 GLU A 25 3.498 14.370 19.462 1.00 21.81 O ATOM 76 H GLU A 25 5.668 10.455 18.144 1.00 0.00 H ATOM 77 N THR A 26 7.924 8.843 19.746 1.00 9.49 N ATOM 78 CA THR A 26 8.527 7.678 20.440 1.00 9.54 C ATOM 79 C THR A 26 10.019 7.924 20.679 1.00 7.83 C ATOM 80 O THR A 26 10.727 8.323 19.750 1.00 7.65 O ATOM 81 CB THR A 26 8.459 6.370 19.578 1.00 11.69 C ATOM 82 OG1 THR A 26 7.130 6.065 19.121 1.00 14.90 O ATOM 83 CG2 THR A 26 9.018 5.183 20.332 1.00 12.70 C ATOM 84 HG1 THR A 26 7.149 5.233 18.585 1.00 0.00 H ATOM 85 H THR A 26 7.497 8.697 18.809 1.00 0.00 H ATOM 86 N LEU A 27 10.496 7.611 21.879 1.00 7.62 N ATOM 87 CA LEU A 27 11.894 7.768 22.244 1.00 7.40 C ATOM 88 C LEU A 27 12.666 6.511 21.874 1.00 7.14 C ATOM 89 O LEU A 27 12.229 5.418 22.220 1.00 7.12 O ATOM 90 CB LEU A 27 12.008 8.011 23.733 1.00 7.87 C ATOM 91 CG LEU A 27 13.386 8.374 24.310 1.00 8.90 C ATOM 92 CD1 LEU A 27 13.928 9.711 23.827 1.00 10.80 C ATOM 93 CD2 LEU A 27 13.341 8.328 25.854 1.00 8.45 C ATOM 94 H LEU A 27 9.837 7.236 22.591 1.00 0.00 H ATOM 95 N VAL A 28 13.817 6.686 21.220 1.00 6.30 N ATOM 96 CA VAL A 28 14.581 5.594 20.649 1.00 6.53 C ATOM 97 C VAL A 28 16.072 5.776 20.848 1.00 6.44 C ATOM 98 O VAL A 28 16.544 6.927 21.018 1.00 7.27 O ATOM 99 CB VAL A 28 14.274 5.413 19.128 1.00 6.52 C ATOM 100 CG1 VAL A 28 12.805 5.099 18.906 1.00 7.19 C ATOM 101 CG2 VAL A 28 14.729 6.620 18.319 1.00 7.29 C ATOM 102 H VAL A 28 14.184 7.654 21.115 1.00 0.00 H ATOM 103 N ARG A 29 16.793 4.666 20.818 1.00 6.37 N ATOM 104 CA ARG A 29 18.238 4.676 20.969 1.00 6.81 C ATOM 105 C ARG A 29 18.819 4.012 19.738 1.00 6.71 C ATOM 106 O ARG A 29 18.746 2.782 19.587 1.00 7.51 O ATOM 107 CB ARG A 29 18.679 3.927 22.230 1.00 7.79 C ATOM 108 CG ARG A 29 20.164 4.035 22.468 1.00 8.81 C ATOM 109 CD ARG A 29 20.607 3.245 23.691 1.00 12.21 C ATOM 110 NE ARG A 29 20.086 3.791 24.950 1.00 12.78 N ATOM 111 CZ ARG A 29 20.602 4.836 25.589 1.00 12.32 C ATOM 112 NH1 ARG A 29 21.658 5.473 25.112 1.00 14.06 N ATOM 113 NH2 ARG A 29 20.077 5.240 26.753 1.00 15.27 N ATOM 114 HE ARG A 29 19.255 3.328 25.371 1.00 0.00 H ATOM 115 HH12 ARG A 29 22.049 6.289 25.625 1.00 0.00 H ATOM 116 HH11 ARG A 29 22.098 5.158 24.224 1.00 0.00 H ATOM 117 HH22 ARG A 29 20.483 6.058 27.251 1.00 0.00 H ATOM 118 HH21 ARG A 29 19.263 4.736 27.159 1.00 0.00 H ATOM 119 H ARG A 29 16.309 3.756 20.682 1.00 0.00 H ATOM 120 N PRO A 30 19.359 4.808 18.800 1.00 7.51 N ATOM 121 CA PRO A 30 19.968 4.231 17.598 1.00 7.85 C ATOM 122 C PRO A 30 21.071 3.246 17.932 1.00 8.50 C ATOM 123 O PRO A 30 21.842 3.442 18.882 1.00 9.38 O ATOM 124 CB PRO A 30 20.543 5.448 16.892 1.00 7.41 C ATOM 125 CG PRO A 30 19.636 6.559 17.297 1.00 8.42 C ATOM 126 CD PRO A 30 19.327 6.281 18.744 1.00 7.07 C ATOM 127 N LYS A 31 21.116 2.167 17.152 1.00 8.12 N ATOM 128 CA LYS A 31 22.228 1.234 17.218 1.00 10.40 C ATOM 129 C LYS A 31 23.494 1.952 16.659 1.00 10.99 C ATOM 130 O LYS A 31 23.381 2.967 15.998 1.00 10.70 O ATOM 131 CB LYS A 31 21.860 -0.078 16.493 1.00 10.52 C ATOM 132 CG LYS A 31 20.703 -0.902 17.143 1.00 14.07 C ATOM 133 CD LYS A 31 20.295 -2.122 16.285 1.00 14.50 C ATOM 134 CE LYS A 31 19.264 -3.017 16.962 1.00 17.13 C ATOM 135 NZ LYS A 31 18.895 -4.193 16.109 1.00 20.32 N ATOM 136 HZ1 LYS A 31 18.494 -3.856 15.211 1.00 0.00 H ATOM 137 HZ2 LYS A 31 19.745 -4.762 15.919 1.00 0.00 H ATOM 138 HZ3 LYS A 31 18.192 -4.775 16.608 1.00 0.00 H ATOM 139 H LYS A 31 20.340 1.989 16.483 1.00 0.00 H ATOM 140 N PRO A 32 24.721 1.447 16.967 1.00 12.69 N ATOM 141 CA PRO A 32 25.955 2.232 16.680 1.00 14.32 C ATOM 142 C PRO A 32 26.141 2.779 15.265 1.00 14.49 C ATOM 143 O PRO A 32 26.634 3.906 15.098 1.00 15.09 O ATOM 144 CB PRO A 32 27.095 1.249 17.001 1.00 15.30 C ATOM 145 CG PRO A 32 26.511 0.258 17.848 1.00 15.86 C ATOM 146 CD PRO A 32 25.046 0.157 17.608 1.00 13.70 C ATOM 147 N LEU A 33 25.788 1.998 14.239 1.00 12.71 N ATOM 148 CA LEU A 33 25.999 2.460 12.866 1.00 14.07 C ATOM 149 C LEU A 33 24.984 3.533 12.446 1.00 12.69 C ATOM 150 O LEU A 33 25.373 4.510 11.808 1.00 14.01 O ATOM 151 CB LEU A 33 26.072 1.313 11.849 1.00 15.12 C ATOM 152 CG LEU A 33 26.550 1.777 10.459 1.00 18.64 C ATOM 153 CD1 LEU A 33 27.809 2.660 10.500 1.00 21.31 C ATOM 154 CD2 LEU A 33 26.771 0.604 9.487 1.00 18.48 C ATOM 155 H LEU A 33 25.365 1.065 14.416 1.00 0.00 H ATOM 156 N LEU A 34 23.698 3.375 12.786 1.00 11.61 N ATOM 157 CA LEU A 34 22.749 4.479 12.590 1.00 9.68 C ATOM 158 C LEU A 34 23.213 5.700 13.362 1.00 9.38 C ATOM 159 O LEU A 34 23.157 6.809 12.837 1.00 9.05 O ATOM 160 CB LEU A 34 21.315 4.100 13.006 1.00 8.93 C ATOM 161 CG LEU A 34 20.248 5.226 12.946 1.00 9.64 C ATOM 162 CD1 LEU A 34 20.103 5.890 11.554 1.00 10.34 C ATOM 163 CD2 LEU A 34 18.880 4.755 13.440 1.00 9.92 C ATOM 164 H LEU A 34 23.372 2.473 13.188 1.00 0.00 H ATOM 165 N LEU A 35 23.663 5.521 14.607 1.00 9.39 N ATOM 166 CA LEU A 35 24.140 6.652 15.398 1.00 10.91 C ATOM 167 C LEU A 35 25.291 7.401 14.713 1.00 11.12 C ATOM 168 O LEU A 35 25.320 8.616 14.674 1.00 11.42 O ATOM 169 CB LEU A 35 24.530 6.248 16.833 1.00 11.08 C ATOM 170 CG LEU A 35 24.794 7.438 17.779 1.00 11.43 C ATOM 171 CD1 LEU A 35 23.557 8.315 18.027 1.00 13.40 C ATOM 172 CD2 LEU A 35 25.362 6.970 19.124 1.00 13.00 C ATOM 173 H LEU A 35 23.674 4.565 15.017 1.00 0.00 H ATOM 174 N LYS A 36 26.254 6.658 14.196 1.00 12.89 N ATOM 175 CA LYS A 36 27.431 7.299 13.635 1.00 13.51 C ATOM 176 C LYS A 36 27.010 8.117 12.386 1.00 12.71 C ATOM 177 O LYS A 36 27.490 9.214 12.151 1.00 13.00 O ATOM 178 CB LYS A 36 28.514 6.250 13.371 1.00 14.21 C ATOM 179 CG LYS A 36 29.788 6.785 12.739 1.00 15.64 C ATOM 180 CD LYS A 36 30.883 5.728 12.671 1.00 16.94 C ATOM 181 CE LYS A 36 32.075 6.223 11.870 1.00 20.05 C ATOM 182 NZ LYS A 36 33.250 5.324 11.981 1.00 23.17 N ATOM 183 HZ1 LYS A 36 33.540 5.256 12.977 1.00 0.00 H ATOM 184 HZ2 LYS A 36 32.997 4.379 11.627 1.00 0.00 H ATOM 185 HZ3 LYS A 36 34.034 5.709 11.416 1.00 0.00 H ATOM 186 H LYS A 36 26.170 5.621 14.191 1.00 0.00 H ATOM 187 N LEU A 37 26.103 7.555 11.597 1.00 11.13 N ATOM 188 CA LEU A 37 25.499 8.239 10.453 1.00 11.00 C ATOM 189 C LEU A 37 24.771 9.535 10.852 1.00 9.24 C ATOM 190 O LEU A 37 24.961 10.591 10.237 1.00 9.01 O ATOM 191 CB LEU A 37 24.537 7.275 9.833 1.00 12.65 C ATOM 192 CG LEU A 37 23.947 7.664 8.520 1.00 14.93 C ATOM 193 CD1 LEU A 37 23.588 6.422 7.683 1.00 16.16 C ATOM 194 CD2 LEU A 37 22.757 8.549 8.748 1.00 16.28 C ATOM 195 H LEU A 37 25.807 6.579 11.802 1.00 0.00 H ATOM 196 N LEU A 38 23.935 9.451 11.877 1.00 8.30 N ATOM 197 CA LEU A 38 23.295 10.657 12.426 1.00 8.40 C ATOM 198 C LEU A 38 24.327 11.698 12.876 1.00 8.16 C ATOM 199 O LEU A 38 24.242 12.885 12.529 1.00 8.41 O ATOM 200 CB LEU A 38 22.370 10.281 13.594 1.00 8.48 C ATOM 201 CG LEU A 38 21.199 9.339 13.251 1.00 8.33 C ATOM 202 CD1 LEU A 38 20.408 8.978 14.486 1.00 11.09 C ATOM 203 CD2 LEU A 38 20.284 9.887 12.153 1.00 10.82 C ATOM 204 H LEU A 38 23.729 8.523 12.298 1.00 0.00 H ATOM 205 N LYS A 39 25.321 11.270 13.636 1.00 9.29 N ATOM 206 CA LYS A 39 26.314 12.236 14.106 1.00 10.25 C ATOM 207 C LYS A 39 27.148 12.843 12.975 1.00 9.94 C ATOM 208 O LYS A 39 27.596 14.000 13.086 1.00 10.80 O ATOM 209 CB LYS A 39 27.217 11.650 15.171 1.00 11.21 C ATOM 210 CG LYS A 39 26.461 11.191 16.442 1.00 13.38 C ATOM 211 CD LYS A 39 27.347 11.276 17.684 1.00 15.76 C ATOM 212 CE LYS A 39 27.295 10.037 18.589 1.00 18.66 C ATOM 213 NZ LYS A 39 28.648 9.712 19.156 1.00 20.54 N ATOM 214 HZ1 LYS A 39 29.313 9.525 18.378 1.00 0.00 H ATOM 215 HZ2 LYS A 39 28.989 10.517 19.719 1.00 0.00 H ATOM 216 HZ3 LYS A 39 28.575 8.870 19.762 1.00 0.00 H ATOM 217 H LYS A 39 25.395 10.265 13.895 1.00 0.00 H ATOM 218 N SER A 40 27.319 12.108 11.868 1.00 9.19 N ATOM 219 CA SER A 40 28.058 12.634 10.707 1.00 9.87 C ATOM 220 C SER A 40 27.381 13.833 10.069 1.00 8.65 C ATOM 221 O SER A 40 28.009 14.567 9.307 1.00 10.70 O ATOM 222 CB SER A 40 28.288 11.575 9.638 1.00 10.79 C ATOM 223 OG SER A 40 27.152 11.391 8.798 1.00 11.30 O ATOM 224 HG SER A 40 26.379 11.107 9.348 1.00 0.00 H ATOM 225 H SER A 40 26.922 11.147 11.827 1.00 0.00 H ATOM 226 N VAL A 41 26.103 14.036 10.375 1.00 8.08 N ATOM 227 CA VAL A 41 25.396 15.224 9.899 1.00 8.72 C ATOM 228 C VAL A 41 24.949 16.149 11.017 1.00 10.28 C ATOM 229 O VAL A 41 24.033 16.942 10.832 1.00 13.07 O ATOM 230 CB VAL A 41 24.233 14.895 8.905 1.00 10.18 C ATOM 231 CG1 VAL A 41 24.799 14.313 7.616 1.00 11.18 C ATOM 232 CG2 VAL A 41 23.203 13.973 9.527 1.00 10.76 C ATOM 233 H VAL A 41 25.599 13.340 10.961 1.00 0.00 H ATOM 234 N GLY A 42 25.626 16.068 12.147 1.00 9.96 N ATOM 235 CA GLY A 42 25.514 17.066 13.204 1.00 10.84 C ATOM 236 C GLY A 42 24.655 16.710 14.390 1.00 10.61 C ATOM 237 O GLY A 42 24.500 17.518 15.292 1.00 11.81 O ATOM 238 H GLY A 42 26.265 15.260 12.289 1.00 0.00 H ATOM 239 N ALA A 43 24.108 15.507 14.428 1.00 9.81 N ATOM 240 CA ALA A 43 23.298 15.083 15.563 1.00 9.44 C ATOM 241 C ALA A 43 24.139 15.063 16.829 1.00 10.47 C ATOM 242 O ALA A 43 25.283 14.619 16.808 1.00 11.18 O ATOM 243 CB ALA A 43 22.696 13.744 15.307 1.00 9.26 C ATOM 244 H ALA A 43 24.258 14.852 13.634 1.00 0.00 H ATOM 245 N GLN A 44 23.575 15.537 17.941 1.00 9.26 N ATOM 246 CA GLN A 44 24.332 15.806 19.178 1.00 9.30 C ATOM 247 C GLN A 44 23.979 14.890 20.347 1.00 9.80 C ATOM 248 O GLN A 44 24.586 15.014 21.412 1.00 11.82 O ATOM 249 CB GLN A 44 24.137 17.263 19.641 1.00 9.04 C ATOM 250 CG GLN A 44 24.575 18.309 18.638 1.00 10.90 C ATOM 251 CD GLN A 44 26.069 18.336 18.422 1.00 12.99 C ATOM 252 OE1 GLN A 44 26.844 18.379 19.372 1.00 14.51 O ATOM 253 NE2 GLN A 44 26.483 18.342 17.161 1.00 16.78 N ATOM 254 HE22 GLN A 44 25.790 18.304 16.386 1.00 0.00 H ATOM 255 HE21 GLN A 44 27.500 18.384 16.948 1.00 0.00 H ATOM 256 H GLN A 44 22.552 15.726 17.936 1.00 0.00 H ATOM 257 N LYS A 45 22.997 14.006 20.189 1.00 8.91 N ATOM 258 CA LYS A 45 22.466 13.197 21.295 1.00 9.35 C ATOM 259 C LYS A 45 22.730 11.698 21.116 1.00 9.66 C ATOM 260 O LYS A 45 23.142 11.239 20.034 1.00 10.24 O ATOM 261 CB LYS A 45 20.940 13.425 21.445 1.00 9.88 C ATOM 262 CG LYS A 45 20.525 14.894 21.636 1.00 10.16 C ATOM 263 CD LYS A 45 19.088 15.074 22.088 1.00 9.15 C ATOM 264 CE LYS A 45 18.078 14.597 21.074 1.00 8.35 C ATOM 265 NZ LYS A 45 16.741 14.585 21.673 1.00 8.03 N ATOM 266 HZ1 LYS A 45 16.735 13.945 22.492 1.00 0.00 H ATOM 267 HZ2 LYS A 45 16.492 15.547 21.981 1.00 0.00 H ATOM 268 HZ3 LYS A 45 16.050 14.255 20.969 1.00 0.00 H ATOM 269 H LYS A 45 22.587 13.882 19.241 1.00 0.00 H ATOM 270 N ASP A 46 22.464 10.929 22.173 1.00 9.16 N ATOM 271 CA ASP A 46 22.528 9.470 22.088 1.00 9.82 C ATOM 272 C ASP A 46 21.159 8.801 21.976 1.00 8.72 C ATOM 273 O ASP A 46 21.069 7.636 21.587 1.00 9.46 O ATOM 274 CB ASP A 46 23.241 8.887 23.293 1.00 11.53 C ATOM 275 CG ASP A 46 24.693 9.256 23.341 1.00 12.99 C ATOM 276 OD1 ASP A 46 25.335 9.318 22.276 1.00 16.19 O ATOM 277 OD2 ASP A 46 25.182 9.518 24.453 1.00 17.23 O ATOM 278 H ASP A 46 22.206 11.376 23.076 1.00 0.00 H ATOM 279 N THR A 47 20.107 9.544 22.282 1.00 8.02 N ATOM 280 CA THR A 47 18.732 9.088 22.115 1.00 7.18 C ATOM 281 C THR A 47 17.988 10.213 21.404 1.00 7.03 C ATOM 282 O THR A 47 18.379 11.368 21.511 1.00 7.76 O ATOM 283 CB THR A 47 18.046 8.768 23.436 1.00 7.51 C ATOM 284 OG1 THR A 47 18.008 9.980 24.205 1.00 8.74 O ATOM 285 CG2 THR A 47 18.775 7.661 24.203 1.00 8.73 C ATOM 286 HG1 THR A 47 17.500 10.669 23.708 1.00 0.00 H ATOM 287 H THR A 47 20.269 10.499 22.660 1.00 0.00 H ATOM 288 N TYR A 48 16.870 9.862 20.792 1.00 6.71 N ATOM 289 CA TYR A 48 16.127 10.761 19.926 1.00 6.42 C ATOM 290 C TYR A 48 14.674 10.391 19.933 1.00 6.24 C ATOM 291 O TYR A 48 14.328 9.250 20.256 1.00 7.53 O ATOM 292 CB TYR A 48 16.627 10.609 18.477 1.00 6.79 C ATOM 293 CG TYR A 48 18.041 11.048 18.303 1.00 7.47 C ATOM 294 CD1 TYR A 48 19.083 10.135 18.445 1.00 8.02 C ATOM 295 CD2 TYR A 48 18.348 12.387 18.008 1.00 7.74 C ATOM 296 CE1 TYR A 48 20.412 10.546 18.317 1.00 8.34 C ATOM 297 CE2 TYR A 48 19.635 12.795 17.920 1.00 8.92 C ATOM 298 CZ TYR A 48 20.660 11.882 18.044 1.00 7.54 C ATOM 299 OH TYR A 48 21.954 12.338 17.969 1.00 10.12 O ATOM 300 HH TYR A 48 22.578 11.576 18.074 1.00 0.00 H ATOM 301 H TYR A 48 16.506 8.899 20.937 1.00 0.00 H ATOM 302 N THR A 49 13.805 11.313 19.558 1.00 6.36 N ATOM 303 CA THR A 49 12.497 10.878 19.119 1.00 6.70 C ATOM 304 C THR A 49 12.602 10.336 17.688 1.00 6.19 C ATOM 305 O THR A 49 13.520 10.692 16.952 1.00 6.13 O ATOM 306 CB THR A 49 11.468 11.980 19.187 1.00 7.16 C ATOM 307 OG1 THR A 49 11.874 13.013 18.284 1.00 7.73 O ATOM 308 CG2 THR A 49 11.315 12.503 20.602 1.00 8.00 C ATOM 309 HG1 THR A 49 11.925 12.646 17.366 1.00 0.00 H ATOM 310 H THR A 49 14.054 12.323 19.578 1.00 0.00 H ATOM 311 N MET A 50 11.632 9.550 17.261 1.00 5.97 N ATOM 312 CA MET A 50 11.622 9.140 15.840 1.00 5.74 C ATOM 313 C MET A 50 11.581 10.368 14.944 1.00 6.02 C ATOM 314 O MET A 50 12.262 10.383 13.898 1.00 5.68 O ATOM 315 CB MET A 50 10.437 8.226 15.538 1.00 6.74 C ATOM 316 CG MET A 50 10.619 6.810 16.101 1.00 7.63 C ATOM 317 SD MET A 50 11.982 5.887 15.329 1.00 8.43 S ATOM 318 CE MET A 50 11.276 5.431 13.745 1.00 9.06 C ATOM 319 H MET A 50 10.888 9.225 17.911 1.00 0.00 H ATOM 320 N LYS A 51 10.859 11.414 15.321 1.00 6.41 N ATOM 321 CA LYS A 51 10.797 12.619 14.496 1.00 7.06 C ATOM 322 C LYS A 51 12.196 13.202 14.289 1.00 6.12 C ATOM 323 O LYS A 51 12.528 13.659 13.189 1.00 6.70 O ATOM 324 CB LYS A 51 9.846 13.654 15.116 1.00 8.26 C ATOM 325 CG LYS A 51 9.231 14.633 14.163 1.00 10.91 C ATOM 326 CD LYS A 51 8.210 15.520 14.862 1.00 12.70 C ATOM 327 CE LYS A 51 7.667 16.569 13.899 1.00 17.61 C ATOM 328 NZ LYS A 51 6.998 16.022 12.689 1.00 22.76 N ATOM 329 HZ1 LYS A 51 7.675 15.444 12.151 1.00 0.00 H ATOM 330 HZ2 LYS A 51 6.190 15.434 12.977 1.00 0.00 H ATOM 331 HZ3 LYS A 51 6.662 16.807 12.095 1.00 0.00 H ATOM 332 H LYS A 51 10.330 11.377 16.215 1.00 0.00 H ATOM 333 N GLU A 52 13.011 13.216 15.332 1.00 6.08 N ATOM 334 CA GLU A 52 14.390 13.667 15.247 1.00 6.01 C ATOM 335 C GLU A 52 15.257 12.752 14.377 1.00 5.33 C ATOM 336 O GLU A 52 16.061 13.254 13.594 1.00 5.77 O ATOM 337 CB GLU A 52 14.983 13.832 16.621 1.00 6.17 C ATOM 338 CG GLU A 52 14.395 15.000 17.437 1.00 7.17 C ATOM 339 CD GLU A 52 14.877 15.011 18.877 1.00 6.88 C ATOM 340 OE1 GLU A 52 15.156 13.930 19.444 1.00 7.81 O ATOM 341 OE2 GLU A 52 14.931 16.129 19.466 1.00 8.99 O ATOM 342 H GLU A 52 12.649 12.891 16.251 1.00 0.00 H ATOM 343 N VAL A 53 15.081 11.443 14.492 1.00 5.21 N ATOM 344 CA VAL A 53 15.820 10.504 13.633 1.00 5.33 C ATOM 345 C VAL A 53 15.514 10.809 12.161 1.00 5.05 C ATOM 346 O VAL A 53 16.429 10.897 11.340 1.00 5.55 O ATOM 347 CB VAL A 53 15.511 9.045 13.979 1.00 5.64 C ATOM 348 CG1 VAL A 53 16.165 8.093 12.974 1.00 6.75 C ATOM 349 CG2 VAL A 53 16.005 8.725 15.398 1.00 6.33 C ATOM 350 H VAL A 53 14.412 11.075 15.198 1.00 0.00 H ATOM 351 N LEU A 54 14.239 10.946 11.852 1.00 5.02 N ATOM 352 CA LEU A 54 13.862 11.231 10.468 1.00 5.55 C ATOM 353 C LEU A 54 14.425 12.562 10.000 1.00 4.85 C ATOM 354 O LEU A 54 14.864 12.679 8.844 1.00 5.32 O ATOM 355 CB LEU A 54 12.353 11.154 10.275 1.00 6.46 C ATOM 356 CG LEU A 54 11.748 9.773 9.940 1.00 6.15 C ATOM 357 CD1 LEU A 54 12.278 9.216 8.598 1.00 7.26 C ATOM 358 CD2 LEU A 54 11.934 8.799 11.093 1.00 7.43 C ATOM 359 H LEU A 54 13.508 10.852 12.586 1.00 0.00 H ATOM 360 N PHE A 55 14.397 13.572 10.864 1.00 5.03 N ATOM 361 CA PHE A 55 14.953 14.893 10.539 1.00 5.98 C ATOM 362 C PHE A 55 16.415 14.773 10.136 1.00 5.55 C ATOM 363 O PHE A 55 16.802 15.301 9.077 1.00 6.17 O ATOM 364 CB PHE A 55 14.750 15.733 11.788 1.00 6.38 C ATOM 365 CG PHE A 55 15.254 17.168 11.734 1.00 8.11 C ATOM 366 CD1 PHE A 55 14.764 18.106 10.840 1.00 6.96 C ATOM 367 CD2 PHE A 55 16.087 17.622 12.766 1.00 10.99 C ATOM 368 CE1 PHE A 55 15.185 19.407 10.880 1.00 10.26 C ATOM 369 CE2 PHE A 55 16.512 18.926 12.803 1.00 13.09 C ATOM 370 CZ PHE A 55 16.060 19.814 11.867 1.00 12.37 C ATOM 371 H PHE A 55 13.968 13.423 11.800 1.00 0.00 H ATOM 372 N TYR A 56 17.237 14.077 10.922 1.00 5.59 N ATOM 373 CA TYR A 56 18.640 13.944 10.613 1.00 6.56 C ATOM 374 C TYR A 56 18.883 13.031 9.401 1.00 6.02 C ATOM 375 O TYR A 56 19.796 13.313 8.607 1.00 6.05 O ATOM 376 CB TYR A 56 19.423 13.422 11.825 1.00 7.09 C ATOM 377 CG TYR A 56 19.710 14.528 12.820 1.00 7.66 C ATOM 378 CD1 TYR A 56 20.557 15.580 12.459 1.00 9.23 C ATOM 379 CD2 TYR A 56 19.138 14.539 14.083 1.00 9.64 C ATOM 380 CE1 TYR A 56 20.849 16.619 13.308 1.00 9.71 C ATOM 381 CE2 TYR A 56 19.410 15.598 14.978 1.00 11.26 C ATOM 382 CZ TYR A 56 20.272 16.643 14.558 1.00 10.70 C ATOM 383 OH TYR A 56 20.586 17.720 15.395 1.00 12.61 O ATOM 384 HH TYR A 56 21.027 17.382 16.215 1.00 0.00 H ATOM 385 H TYR A 56 16.859 13.620 11.776 1.00 0.00 H ATOM 386 N LEU A 57 18.109 11.946 9.224 1.00 5.59 N ATOM 387 CA LEU A 57 18.247 11.146 7.988 1.00 5.88 C ATOM 388 C LEU A 57 17.904 11.984 6.758 1.00 5.46 C ATOM 389 O LEU A 57 18.514 11.796 5.698 1.00 5.86 O ATOM 390 CB LEU A 57 17.386 9.902 8.082 1.00 6.57 C ATOM 391 CG LEU A 57 17.936 8.796 8.976 1.00 6.43 C ATOM 392 CD1 LEU A 57 16.925 7.677 9.132 1.00 8.39 C ATOM 393 CD2 LEU A 57 19.263 8.244 8.493 1.00 9.54 C ATOM 394 H LEU A 57 17.418 11.671 9.951 1.00 0.00 H ATOM 395 N GLY A 58 16.951 12.912 6.859 1.00 5.70 N ATOM 396 CA GLY A 58 16.691 13.819 5.728 1.00 6.61 C ATOM 397 C GLY A 58 17.893 14.690 5.396 1.00 5.65 C ATOM 398 O GLY A 58 18.241 14.871 4.226 1.00 6.46 O ATOM 399 H GLY A 58 16.394 12.995 7.733 1.00 0.00 H ATOM 400 N GLN A 59 18.571 15.195 6.435 1.00 5.98 N ATOM 401 CA GLN A 59 19.804 15.975 6.253 1.00 6.61 C ATOM 402 C GLN A 59 20.875 15.135 5.551 1.00 6.01 C ATOM 403 O GLN A 59 21.586 15.615 4.686 1.00 6.82 O ATOM 404 CB GLN A 59 20.344 16.493 7.593 1.00 7.02 C ATOM 405 CG GLN A 59 21.684 17.236 7.554 1.00 10.28 C ATOM 406 CD GLN A 59 21.585 18.673 7.148 1.00 12.02 C ATOM 407 OE1 GLN A 59 20.518 19.162 6.826 1.00 12.06 O ATOM 408 NE2 GLN A 59 22.715 19.400 7.258 1.00 12.49 N ATOM 409 HE22 GLN A 59 23.605 18.939 7.536 1.00 0.00 H ATOM 410 HE21 GLN A 59 22.697 20.422 7.064 1.00 0.00 H ATOM 411 H GLN A 59 18.215 15.031 7.398 1.00 0.00 H ATOM 412 N TYR A 60 20.997 13.874 5.958 1.00 5.65 N ATOM 413 CA TYR A 60 21.964 12.957 5.397 1.00 6.05 C ATOM 414 C TYR A 60 21.709 12.761 3.888 1.00 6.15 C ATOM 415 O TYR A 60 22.604 12.901 3.058 1.00 6.78 O ATOM 416 CB TYR A 60 21.887 11.633 6.174 1.00 6.56 C ATOM 417 CG TYR A 60 22.859 10.583 5.707 1.00 7.31 C ATOM 418 CD1 TYR A 60 24.141 10.494 6.272 1.00 8.39 C ATOM 419 CD2 TYR A 60 22.512 9.672 4.700 1.00 7.28 C ATOM 420 CE1 TYR A 60 25.047 9.542 5.859 1.00 9.17 C ATOM 421 CE2 TYR A 60 23.411 8.692 4.285 1.00 8.06 C ATOM 422 CZ TYR A 60 24.674 8.640 4.862 1.00 8.26 C ATOM 423 OH TYR A 60 25.569 7.680 4.442 1.00 9.20 O ATOM 424 HH TYR A 60 26.415 7.776 4.946 1.00 0.00 H ATOM 425 H TYR A 60 20.369 13.533 6.713 1.00 0.00 H ATOM 426 N ILE A 61 20.463 12.457 3.540 1.00 5.78 N ATOM 427 CA ILE A 61 20.114 12.173 2.148 1.00 6.08 C ATOM 428 C ILE A 61 20.298 13.433 1.290 1.00 5.97 C ATOM 429 O ILE A 61 20.749 13.350 0.146 1.00 7.00 O ATOM 430 CB ILE A 61 18.667 11.635 2.067 1.00 6.53 C ATOM 431 CG1 ILE A 61 18.588 10.270 2.770 1.00 7.26 C ATOM 432 CG2 ILE A 61 18.174 11.563 0.607 1.00 7.55 C ATOM 433 CD1 ILE A 61 17.159 9.803 3.060 1.00 8.94 C ATOM 434 H ILE A 61 19.723 12.420 4.270 1.00 0.00 H ATOM 435 N MET A 62 19.888 14.576 1.808 1.00 6.38 N ATOM 436 CA MET A 62 19.986 15.834 1.086 1.00 8.13 C ATOM 437 C MET A 62 21.423 16.227 0.858 1.00 7.24 C ATOM 438 O MET A 62 21.806 16.516 -0.276 1.00 7.85 O ATOM 439 CB MET A 62 19.220 16.955 1.798 1.00 8.41 C ATOM 440 CG MET A 62 19.044 18.179 0.936 1.00 11.41 C ATOM 441 SD MET A 62 17.702 19.251 1.516 1.00 16.29 S ATOM 442 CE MET A 62 17.083 18.142 2.843 1.00 16.15 C ATOM 443 H MET A 62 19.481 14.576 2.765 1.00 0.00 H ATOM 444 N THR A 63 22.224 16.250 1.911 1.00 7.94 N ATOM 445 CA THR A 63 23.585 16.734 1.789 1.00 8.78 C ATOM 446 C THR A 63 24.445 15.752 0.978 1.00 8.47 C ATOM 447 O THR A 63 25.391 16.179 0.332 1.00 9.58 O ATOM 448 CB THR A 63 24.234 17.041 3.136 1.00 9.81 C ATOM 449 OG1 THR A 63 24.288 15.841 3.892 1.00 10.94 O ATOM 450 CG2 THR A 63 23.502 18.162 3.922 1.00 11.89 C ATOM 451 HG1 THR A 63 23.370 15.497 4.029 1.00 0.00 H ATOM 452 H THR A 63 21.875 15.918 2.833 1.00 0.00 H ATOM 453 N LYS A 64 24.120 14.466 0.983 1.00 8.08 N ATOM 454 CA LYS A 64 24.857 13.502 0.185 1.00 8.61 C ATOM 455 C LYS A 64 24.287 13.392 -1.229 1.00 7.57 C ATOM 456 O LYS A 64 24.823 12.678 -2.072 1.00 8.89 O ATOM 457 CB LYS A 64 24.938 12.152 0.895 1.00 9.12 C ATOM 458 CG LYS A 64 25.839 12.230 2.111 1.00 12.37 C ATOM 459 CD LYS A 64 26.194 10.865 2.638 1.00 14.24 C ATOM 460 CE LYS A 64 27.314 10.254 1.809 1.00 15.15 C ATOM 461 NZ LYS A 64 27.714 8.953 2.414 1.00 16.20 N ATOM 462 HZ1 LYS A 64 28.045 9.112 3.387 1.00 0.00 H ATOM 463 HZ2 LYS A 64 26.896 8.311 2.425 1.00 0.00 H ATOM 464 HZ3 LYS A 64 28.480 8.531 1.851 1.00 0.00 H ATOM 465 H LYS A 64 23.324 14.142 1.568 1.00 0.00 H ATOM 466 N ARG A 65 23.211 14.132 -1.506 1.00 7.68 N ATOM 467 CA ARG A 65 22.591 14.158 -2.825 1.00 8.10 C ATOM 468 C ARG A 65 22.276 12.753 -3.346 1.00 8.10 C ATOM 469 O ARG A 65 22.588 12.410 -4.501 1.00 8.66 O ATOM 470 CB ARG A 65 23.431 14.979 -3.835 1.00 8.88 C ATOM 471 CG ARG A 65 23.472 16.475 -3.519 1.00 10.67 C ATOM 472 CD ARG A 65 22.121 17.084 -3.842 1.00 13.25 C ATOM 473 NE ARG A 65 22.080 18.527 -4.086 1.00 14.31 N ATOM 474 CZ ARG A 65 21.843 19.454 -3.158 1.00 14.02 C ATOM 475 NH1 ARG A 65 21.710 19.093 -1.882 1.00 14.75 N ATOM 476 NH2 ARG A 65 21.782 20.744 -3.509 1.00 16.91 N ATOM 477 HE ARG A 65 22.249 18.854 -5.059 1.00 0.00 H ATOM 478 HH12 ARG A 65 21.525 19.813 -1.155 1.00 0.00 H ATOM 479 HH11 ARG A 65 21.791 18.091 -1.614 1.00 0.00 H ATOM 480 HH22 ARG A 65 21.597 21.471 -2.788 1.00 0.00 H ATOM 481 HH21 ARG A 65 21.919 21.020 -4.502 1.00 0.00 H ATOM 482 H ARG A 65 22.798 14.714 -0.749 1.00 0.00 H ATOM 483 N LEU A 66 21.612 11.959 -2.504 1.00 6.61 N ATOM 484 CA LEU A 66 21.255 10.581 -2.882 1.00 7.57 C ATOM 485 C LEU A 66 19.968 10.516 -3.680 1.00 7.04 C ATOM 486 O LEU A 66 19.644 9.454 -4.222 1.00 8.23 O ATOM 487 CB LEU A 66 21.119 9.715 -1.638 1.00 7.69 C ATOM 488 CG LEU A 66 22.377 9.608 -0.766 1.00 8.83 C ATOM 489 CD1 LEU A 66 22.133 8.711 0.409 1.00 9.84 C ATOM 490 CD2 LEU A 66 23.598 9.123 -1.533 1.00 10.62 C ATOM 491 H LEU A 66 21.342 12.319 -1.566 1.00 0.00 H ATOM 492 N TYR A 67 19.255 11.628 -3.814 1.00 6.92 N ATOM 493 CA TYR A 67 17.947 11.618 -4.480 1.00 6.70 C ATOM 494 C TYR A 67 18.085 11.823 -5.991 1.00 6.12 C ATOM 495 O TYR A 67 19.060 12.409 -6.463 1.00 7.54 O ATOM 496 CB TYR A 67 17.029 12.678 -3.845 1.00 7.30 C ATOM 497 CG TYR A 67 17.581 14.082 -3.862 1.00 7.31 C ATOM 498 CD1 TYR A 67 17.321 14.927 -4.930 1.00 7.55 C ATOM 499 CD2 TYR A 67 18.372 14.577 -2.830 1.00 6.65 C ATOM 500 CE1 TYR A 67 17.831 16.222 -4.981 1.00 8.44 C ATOM 501 CE2 TYR A 67 18.864 15.891 -2.851 1.00 8.45 C ATOM 502 CZ TYR A 67 18.605 16.695 -3.950 1.00 7.79 C ATOM 503 OH TYR A 67 19.110 17.962 -3.936 1.00 10.31 O ATOM 504 HH TYR A 67 18.855 18.427 -4.772 1.00 0.00 H ATOM 505 H TYR A 67 19.630 12.523 -3.440 1.00 0.00 H ATOM 506 N ASP A 68 17.103 11.325 -6.743 1.00 6.43 N ATOM 507 CA ASP A 68 17.077 11.547 -8.188 1.00 6.29 C ATOM 508 C ASP A 68 16.978 13.030 -8.510 1.00 6.48 C ATOM 509 O ASP A 68 16.252 13.766 -7.858 1.00 7.03 O ATOM 510 CB ASP A 68 15.905 10.786 -8.795 1.00 6.83 C ATOM 511 CG ASP A 68 15.948 10.801 -10.302 1.00 7.58 C ATOM 512 OD1 ASP A 68 15.418 11.734 -10.955 1.00 7.88 O ATOM 513 OD2 ASP A 68 16.551 9.862 -10.860 1.00 8.76 O ATOM 514 H ASP A 68 16.345 10.771 -6.296 1.00 0.00 H ATOM 515 N GLU A 69 17.681 13.459 -9.548 1.00 7.62 N ATOM 516 CA GLU A 69 17.672 14.876 -9.923 1.00 8.18 C ATOM 517 C GLU A 69 16.299 15.422 -10.290 1.00 7.23 C ATOM 518 O GLU A 69 16.040 16.625 -10.134 1.00 8.72 O ATOM 519 CB GLU A 69 18.601 15.119 -11.105 1.00 8.81 C ATOM 520 CG GLU A 69 20.060 14.896 -10.827 1.00 9.58 C ATOM 521 CD GLU A 69 20.972 15.507 -11.867 1.00 9.79 C ATOM 522 OE1 GLU A 69 20.647 16.560 -12.477 1.00 10.63 O ATOM 523 OE2 GLU A 69 22.075 14.951 -12.058 1.00 11.99 O ATOM 524 H GLU A 69 18.245 12.783 -10.102 1.00 0.00 H ATOM 525 N LYS A 70 15.477 14.561 -10.881 1.00 8.36 N ATOM 526 CA LYS A 70 14.192 14.973 -11.428 1.00 8.39 C ATOM 527 C LYS A 70 13.024 14.603 -10.508 1.00 8.38 C ATOM 528 O LYS A 70 12.252 15.472 -10.069 1.00 9.96 O ATOM 529 CB LYS A 70 14.014 14.414 -12.865 1.00 9.33 C ATOM 530 CG LYS A 70 12.974 15.166 -13.715 1.00 10.32 C ATOM 531 CD LYS A 70 11.536 14.775 -13.461 1.00 10.98 C ATOM 532 CE LYS A 70 10.579 15.565 -14.349 1.00 11.66 C ATOM 533 NZ LYS A 70 9.153 15.229 -14.111 1.00 16.51 N ATOM 534 HZ1 LYS A 70 9.000 14.218 -14.302 1.00 0.00 H ATOM 535 HZ2 LYS A 70 8.910 15.437 -13.121 1.00 0.00 H ATOM 536 HZ3 LYS A 70 8.554 15.797 -14.743 1.00 0.00 H ATOM 537 H LYS A 70 15.760 13.563 -10.955 1.00 0.00 H ATOM 538 N GLN A 71 12.893 13.315 -10.225 1.00 8.08 N ATOM 539 CA GLN A 71 11.878 12.833 -9.284 1.00 7.87 C ATOM 540 C GLN A 71 12.536 12.770 -7.927 1.00 7.25 C ATOM 541 O GLN A 71 13.089 11.744 -7.516 1.00 7.71 O ATOM 542 CB GLN A 71 11.327 11.485 -9.717 1.00 9.10 C ATOM 543 CG GLN A 71 10.562 11.554 -11.040 1.00 10.27 C ATOM 544 CD GLN A 71 9.786 10.299 -11.351 1.00 11.79 C ATOM 545 OE1 GLN A 71 9.725 9.369 -10.526 1.00 13.73 O ATOM 546 NE2 GLN A 71 9.138 10.278 -12.515 1.00 13.49 N ATOM 547 HE22 GLN A 71 9.221 11.081 -13.171 1.00 0.00 H ATOM 548 HE21 GLN A 71 8.549 9.459 -12.768 1.00 0.00 H ATOM 549 H GLN A 71 13.527 12.629 -10.682 1.00 0.00 H ATOM 550 N GLN A 72 12.499 13.892 -7.224 1.00 7.53 N ATOM 551 CA GLN A 72 13.365 14.078 -6.059 1.00 7.30 C ATOM 552 C GLN A 72 12.882 13.342 -4.809 1.00 7.24 C ATOM 553 O GLN A 72 13.535 13.399 -3.751 1.00 9.48 O ATOM 554 CB GLN A 72 13.596 15.567 -5.801 1.00 7.66 C ATOM 555 CG GLN A 72 14.195 16.229 -7.019 1.00 8.95 C ATOM 556 CD GLN A 72 14.676 17.660 -6.800 1.00 9.35 C ATOM 557 OE1 GLN A 72 14.313 18.334 -5.827 1.00 11.40 O ATOM 558 NE2 GLN A 72 15.453 18.159 -7.769 1.00 10.54 N ATOM 559 HE22 GLN A 72 15.736 17.559 -8.570 1.00 0.00 H ATOM 560 HE21 GLN A 72 15.774 19.147 -7.721 1.00 0.00 H ATOM 561 H GLN A 72 11.846 14.651 -7.504 1.00 0.00 H ATOM 562 N HIS A 73 11.758 12.635 -4.923 1.00 7.02 N ATOM 563 CA HIS A 73 11.311 11.708 -3.894 1.00 6.77 C ATOM 564 C HIS A 73 11.930 10.307 -4.006 1.00 7.12 C ATOM 565 O HIS A 73 11.705 9.472 -3.117 1.00 7.27 O ATOM 566 CB HIS A 73 9.792 11.615 -3.877 1.00 8.79 C ATOM 567 CG HIS A 73 9.202 11.089 -5.131 1.00 9.26 C ATOM 568 ND1 HIS A 73 9.072 11.869 -6.254 1.00 12.01 N ATOM 569 CD2 HIS A 73 8.683 9.881 -5.440 1.00 11.58 C ATOM 570 CE1 HIS A 73 8.498 11.161 -7.206 1.00 13.55 C ATOM 571 NE2 HIS A 73 8.259 9.949 -6.742 1.00 13.89 N ATOM 572 H HIS A 73 11.179 12.750 -5.779 1.00 0.00 H ATOM 573 N ILE A 74 12.655 10.024 -5.080 1.00 6.52 N ATOM 574 CA ILE A 74 13.305 8.740 -5.261 1.00 6.25 C ATOM 575 C ILE A 74 14.722 8.845 -4.750 1.00 5.73 C ATOM 576 O ILE A 74 15.475 9.730 -5.160 1.00 7.08 O ATOM 577 CB ILE A 74 13.289 8.323 -6.758 1.00 6.78 C ATOM 578 CG1 ILE A 74 11.850 8.201 -7.299 1.00 8.93 C ATOM 579 CG2 ILE A 74 14.119 7.042 -6.985 1.00 7.97 C ATOM 580 CD1 ILE A 74 10.971 7.210 -6.596 1.00 10.22 C ATOM 581 H ILE A 74 12.761 10.748 -5.819 1.00 0.00 H ATOM 582 N VAL A 75 15.088 7.921 -3.861 1.00 5.79 N ATOM 583 CA VAL A 75 16.410 7.890 -3.244 1.00 5.99 C ATOM 584 C VAL A 75 17.178 6.654 -3.692 1.00 6.46 C ATOM 585 O VAL A 75 16.649 5.532 -3.605 1.00 7.63 O ATOM 586 CB VAL A 75 16.299 7.921 -1.708 1.00 6.45 C ATOM 587 CG1 VAL A 75 17.662 7.747 -1.035 1.00 8.73 C ATOM 588 CG2 VAL A 75 15.678 9.238 -1.287 1.00 8.57 C ATOM 589 H VAL A 75 14.399 7.188 -3.595 1.00 0.00 H ATOM 590 N TYR A 76 18.413 6.843 -4.133 1.00 6.79 N ATOM 591 CA TYR A 76 19.304 5.747 -4.528 1.00 7.89 C ATOM 592 C TYR A 76 20.364 5.591 -3.471 1.00 8.30 C ATOM 593 O TYR A 76 21.140 6.508 -3.211 1.00 10.74 O ATOM 594 CB TYR A 76 20.009 6.031 -5.866 1.00 8.58 C ATOM 595 CG TYR A 76 19.064 6.380 -6.981 1.00 7.92 C ATOM 596 CD1 TYR A 76 18.190 5.437 -7.482 1.00 8.27 C ATOM 597 CD2 TYR A 76 19.068 7.645 -7.557 1.00 8.92 C ATOM 598 CE1 TYR A 76 17.307 5.740 -8.489 1.00 8.74 C ATOM 599 CE2 TYR A 76 18.204 7.962 -8.605 1.00 8.63 C ATOM 600 CZ TYR A 76 17.320 7.009 -9.055 1.00 8.44 C ATOM 601 OH TYR A 76 16.457 7.305 -10.088 1.00 9.57 O ATOM 602 HH TYR A 76 15.879 8.065 -9.826 1.00 0.00 H ATOM 603 H TYR A 76 18.769 7.818 -4.203 1.00 0.00 H ATOM 604 N CYS A 77 20.434 4.407 -2.885 1.00 8.32 N ATOM 605 CA CYS A 77 21.333 4.197 -1.752 1.00 9.17 C ATOM 606 C CYS A 77 22.204 2.959 -1.874 1.00 9.32 C ATOM 607 O CYS A 77 22.839 2.569 -0.901 1.00 10.87 O ATOM 608 CB CYS A 77 20.584 4.233 -0.410 1.00 9.33 C ATOM 609 SG CYS A 77 19.084 3.199 -0.338 1.00 9.01 S ATOM 610 H CYS A 77 19.847 3.622 -3.232 1.00 0.00 H ATOM 611 N SER A 78 22.279 2.373 -3.066 1.00 10.62 N ATOM 612 CA SER A 78 23.016 1.114 -3.252 1.00 12.87 C ATOM 613 C SER A 78 24.528 1.315 -3.111 1.00 13.25 C ATOM 614 O SER A 78 25.256 0.336 -2.858 1.00 15.66 O ATOM 615 CB SER A 78 22.657 0.458 -4.584 1.00 15.02 C ATOM 616 OG SER A 78 23.180 1.209 -5.654 1.00 17.51 O ATOM 617 HG SER A 78 22.801 2.123 -5.630 1.00 0.00 H ATOM 618 H SER A 78 21.808 2.814 -3.882 1.00 0.00 H ATOM 619 N ASN A 79 25.009 2.542 -3.294 1.00 12.75 N ATOM 620 CA ASN A 79 26.435 2.841 -3.103 1.00 13.50 C ATOM 621 C ASN A 79 26.720 3.626 -1.828 1.00 13.04 C ATOM 622 O ASN A 79 27.763 4.286 -1.709 1.00 15.06 O ATOM 623 CB ASN A 79 27.007 3.615 -4.299 1.00 14.89 C ATOM 624 CG ASN A 79 26.964 2.835 -5.584 1.00 17.46 C ATOM 625 OD1 ASN A 79 27.282 1.641 -5.624 1.00 19.94 O ATOM 626 ND2 ASN A 79 26.548 3.509 -6.655 1.00 20.33 N ATOM 627 HD22 ASN A 79 26.292 4.513 -6.570 1.00 0.00 H ATOM 628 HD21 ASN A 79 26.480 3.031 -7.576 1.00 0.00 H ATOM 629 H ASN A 79 24.362 3.305 -3.578 1.00 0.00 H ATOM 630 N ASP A 80 25.784 3.569 -0.880 1.00 11.51 N ATOM 631 CA ASP A 80 25.891 4.270 0.385 1.00 11.08 C ATOM 632 C ASP A 80 25.643 3.347 1.566 1.00 10.62 C ATOM 633 O ASP A 80 24.885 2.374 1.459 1.00 11.11 O ATOM 634 CB ASP A 80 24.852 5.382 0.391 1.00 11.47 C ATOM 635 CG ASP A 80 25.098 6.381 1.459 1.00 11.00 C ATOM 636 OD1 ASP A 80 25.771 7.390 1.180 1.00 14.47 O ATOM 637 OD2 ASP A 80 24.614 6.179 2.586 1.00 10.40 O ATOM 638 H ASP A 80 24.936 2.994 -1.056 1.00 0.00 H ATOM 639 N LEU A 81 26.219 3.687 2.718 1.00 10.22 N ATOM 640 CA LEU A 81 25.931 2.936 3.938 1.00 10.49 C ATOM 641 C LEU A 81 24.446 2.894 4.283 1.00 9.42 C ATOM 642 O LEU A 81 23.968 1.931 4.874 1.00 10.52 O ATOM 643 CB LEU A 81 26.706 3.510 5.110 1.00 11.28 C ATOM 644 CG LEU A 81 28.148 3.029 5.245 1.00 14.37 C ATOM 645 CD1 LEU A 81 28.821 3.784 6.363 1.00 17.16 C ATOM 646 CD2 LEU A 81 28.247 1.525 5.494 1.00 16.03 C ATOM 647 H LEU A 81 26.877 4.491 2.749 1.00 0.00 H ATOM 648 N LEU A 82 23.699 3.928 3.906 1.00 9.69 N ATOM 649 CA LEU A 82 22.250 3.884 4.114 1.00 9.33 C ATOM 650 C LEU A 82 21.607 2.641 3.501 1.00 9.41 C ATOM 651 O LEU A 82 20.649 2.104 4.037 1.00 9.44 O ATOM 652 CB LEU A 82 21.601 5.163 3.538 1.00 10.04 C ATOM 653 CG LEU A 82 20.084 5.306 3.751 1.00 11.68 C ATOM 654 CD1 LEU A 82 19.751 5.367 5.229 1.00 13.02 C ATOM 655 CD2 LEU A 82 19.566 6.535 3.016 1.00 12.68 C ATOM 656 H LEU A 82 24.140 4.761 3.467 1.00 0.00 H ATOM 657 N GLY A 83 22.084 2.220 2.329 1.00 8.56 N ATOM 658 CA GLY A 83 21.533 0.998 1.709 1.00 8.74 C ATOM 659 C GLY A 83 21.773 -0.257 2.523 1.00 8.27 C ATOM 660 O GLY A 83 20.932 -1.156 2.580 1.00 8.89 O ATOM 661 H GLY A 83 22.842 2.750 1.853 1.00 0.00 H ATOM 662 N ASP A 84 22.935 -0.315 3.157 1.00 8.22 N ATOM 663 CA ASP A 84 23.216 -1.432 4.045 1.00 9.18 C ATOM 664 C ASP A 84 22.335 -1.396 5.262 1.00 9.06 C ATOM 665 O ASP A 84 21.828 -2.431 5.683 1.00 10.43 O ATOM 666 CB ASP A 84 24.679 -1.444 4.448 1.00 10.84 C ATOM 667 CG ASP A 84 25.592 -1.636 3.269 1.00 15.50 C ATOM 668 OD1 ASP A 84 25.789 -2.802 2.838 1.00 20.01 O ATOM 669 OD2 ASP A 84 26.118 -0.617 2.762 1.00 18.55 O ATOM 670 H ASP A 84 23.643 0.435 3.020 1.00 0.00 H ATOM 671 N LEU A 85 22.125 -0.213 5.843 1.00 8.85 N ATOM 672 CA LEU A 85 21.282 -0.104 7.029 1.00 10.00 C ATOM 673 C LEU A 85 19.837 -0.474 6.739 1.00 8.54 C ATOM 674 O LEU A 85 19.198 -1.158 7.525 1.00 8.91 O ATOM 675 CB LEU A 85 21.379 1.285 7.594 1.00 12.24 C ATOM 676 CG LEU A 85 22.741 1.580 8.217 1.00 15.27 C ATOM 677 CD1 LEU A 85 22.725 2.933 8.886 1.00 18.85 C ATOM 678 CD2 LEU A 85 23.235 0.508 9.201 1.00 19.45 C ATOM 679 H LEU A 85 22.567 0.641 5.446 1.00 0.00 H ATOM 680 N PHE A 86 19.314 -0.010 5.598 1.00 7.72 N ATOM 681 CA PHE A 86 17.911 -0.236 5.263 1.00 7.17 C ATOM 682 C PHE A 86 17.683 -1.567 4.569 1.00 7.22 C ATOM 683 O PHE A 86 16.567 -2.082 4.607 1.00 8.77 O ATOM 684 CB PHE A 86 17.382 0.890 4.385 1.00 6.97 C ATOM 685 CG PHE A 86 16.969 2.156 5.111 1.00 6.74 C ATOM 686 CD1 PHE A 86 17.188 2.340 6.482 1.00 7.66 C ATOM 687 CD2 PHE A 86 16.343 3.169 4.393 1.00 8.69 C ATOM 688 CE1 PHE A 86 16.758 3.517 7.107 1.00 8.87 C ATOM 689 CE2 PHE A 86 15.936 4.328 5.007 1.00 9.07 C ATOM 690 CZ PHE A 86 16.139 4.505 6.363 1.00 8.88 C ATOM 691 H PHE A 86 19.918 0.521 4.938 1.00 0.00 H ATOM 692 N GLY A 87 18.721 -2.133 3.946 1.00 7.25 N ATOM 693 CA GLY A 87 18.551 -3.420 3.247 1.00 7.47 C ATOM 694 C GLY A 87 17.907 -3.261 1.861 1.00 7.15 C ATOM 695 O GLY A 87 17.333 -4.233 1.327 1.00 7.39 O ATOM 696 H GLY A 87 19.650 -1.665 3.954 1.00 0.00 H ATOM 697 N VAL A 88 18.008 -2.069 1.253 1.00 7.34 N ATOM 698 CA VAL A 88 17.454 -1.813 -0.062 1.00 8.26 C ATOM 699 C VAL A 88 18.425 -0.979 -0.896 1.00 7.39 C ATOM 700 O VAL A 88 19.239 -0.230 -0.323 1.00 8.36 O ATOM 701 CB VAL A 88 16.099 -1.047 0.022 1.00 8.05 C ATOM 702 CG1 VAL A 88 15.053 -1.844 0.776 1.00 8.91 C ATOM 703 CG2 VAL A 88 16.257 0.356 0.590 1.00 8.58 C ATOM 704 H VAL A 88 18.503 -1.298 1.745 1.00 0.00 H ATOM 705 N PRO A 89 18.341 -1.067 -2.236 1.00 7.10 N ATOM 706 CA PRO A 89 19.160 -0.213 -3.120 1.00 7.42 C ATOM 707 C PRO A 89 18.566 1.155 -3.387 1.00 6.99 C ATOM 708 O PRO A 89 19.266 2.041 -3.870 1.00 7.84 O ATOM 709 CB PRO A 89 19.214 -1.026 -4.416 1.00 8.50 C ATOM 710 CG PRO A 89 17.916 -1.739 -4.410 1.00 7.93 C ATOM 711 CD PRO A 89 17.618 -2.103 -3.002 1.00 7.38 C ATOM 712 N SER A 90 17.273 1.306 -3.115 1.00 7.29 N ATOM 713 CA SER A 90 16.553 2.551 -3.445 1.00 7.32 C ATOM 714 C SER A 90 15.180 2.477 -2.790 1.00 6.45 C ATOM 715 O SER A 90 14.721 1.375 -2.427 1.00 7.68 O ATOM 716 CB SER A 90 16.431 2.751 -4.945 1.00 8.11 C ATOM 717 OG SER A 90 15.764 1.644 -5.517 1.00 11.41 O ATOM 718 HG SER A 90 14.861 1.564 -5.120 1.00 0.00 H ATOM 719 H SER A 90 16.757 0.527 -2.658 1.00 0.00 H ATOM 720 N PHE A 91 14.550 3.634 -2.588 1.00 6.54 N ATOM 721 CA PHE A 91 13.203 3.717 -2.013 1.00 6.76 C ATOM 722 C PHE A 91 12.588 5.049 -2.374 1.00 6.25 C ATOM 723 O PHE A 91 13.286 5.969 -2.787 1.00 7.40 O ATOM 724 CB PHE A 91 13.198 3.450 -0.496 1.00 6.58 C ATOM 725 CG PHE A 91 13.987 4.438 0.302 1.00 7.18 C ATOM 726 CD1 PHE A 91 13.337 5.524 0.887 1.00 7.93 C ATOM 727 CD2 PHE A 91 15.356 4.312 0.475 1.00 7.15 C ATOM 728 CE1 PHE A 91 14.048 6.456 1.612 1.00 8.20 C ATOM 729 CE2 PHE A 91 16.093 5.247 1.211 1.00 8.60 C ATOM 730 CZ PHE A 91 15.417 6.324 1.797 1.00 8.26 C ATOM 731 H PHE A 91 15.034 4.516 -2.849 1.00 0.00 H ATOM 732 N SER A 92 11.283 5.149 -2.173 1.00 7.00 N ATOM 733 CA SER A 92 10.572 6.402 -2.324 1.00 7.05 C ATOM 734 C SER A 92 10.299 7.017 -0.940 1.00 6.39 C ATOM 735 O SER A 92 9.787 6.351 -0.031 1.00 6.92 O ATOM 736 CB SER A 92 9.238 6.160 -2.981 1.00 8.25 C ATOM 737 OG SER A 92 8.457 7.337 -2.899 1.00 8.59 O ATOM 738 HG SER A 92 7.580 7.180 -3.330 1.00 0.00 H ATOM 739 H SER A 92 10.751 4.299 -1.897 1.00 0.00 H ATOM 740 N VAL A 93 10.558 8.314 -0.799 1.00 6.43 N ATOM 741 CA VAL A 93 10.328 9.011 0.479 1.00 7.14 C ATOM 742 C VAL A 93 8.852 9.185 0.782 1.00 7.20 C ATOM 743 O VAL A 93 8.522 9.547 1.906 1.00 8.49 O ATOM 744 CB VAL A 93 11.040 10.395 0.553 1.00 7.23 C ATOM 745 CG1 VAL A 93 12.533 10.283 0.199 1.00 8.65 C ATOM 746 CG2 VAL A 93 10.288 11.471 -0.273 1.00 8.30 C ATOM 747 H VAL A 93 10.931 8.849 -1.609 1.00 0.00 H ATOM 748 N LYS A 94 7.968 8.921 -0.171 1.00 7.94 N ATOM 749 CA LYS A 94 6.540 9.065 0.082 1.00 9.61 C ATOM 750 C LYS A 94 5.964 7.892 0.888 1.00 10.31 C ATOM 751 O LYS A 94 4.846 7.985 1.389 1.00 12.57 O ATOM 752 CB LYS A 94 5.805 9.205 -1.244 1.00 10.36 C ATOM 753 CG LYS A 94 6.233 10.415 -2.045 1.00 10.36 C ATOM 754 CD LYS A 94 5.345 10.571 -3.255 1.00 11.78 C ATOM 755 CE LYS A 94 5.724 11.769 -4.105 1.00 12.47 C ATOM 756 NZ LYS A 94 4.798 11.929 -5.255 1.00 15.79 N ATOM 757 HZ1 LYS A 94 4.834 11.076 -5.849 1.00 0.00 H ATOM 758 HZ2 LYS A 94 3.829 12.066 -4.902 1.00 0.00 H ATOM 759 HZ3 LYS A 94 5.084 12.756 -5.816 1.00 0.00 H ATOM 760 H LYS A 94 8.297 8.609 -1.107 1.00 0.00 H ATOM 761 N GLU A 95 6.739 6.820 1.037 1.00 9.29 N ATOM 762 CA GLU A 95 6.247 5.607 1.711 1.00 9.76 C ATOM 763 C GLU A 95 6.670 5.566 3.175 1.00 8.22 C ATOM 764 O GLU A 95 7.625 4.861 3.550 1.00 8.53 O ATOM 765 CB GLU A 95 6.715 4.398 0.936 1.00 10.80 C ATOM 766 CG GLU A 95 6.123 4.433 -0.470 1.00 13.83 C ATOM 767 CD GLU A 95 6.274 3.147 -1.206 1.00 18.98 C ATOM 768 OE1 GLU A 95 5.239 2.564 -1.589 1.00 24.03 O ATOM 769 OE2 GLU A 95 7.421 2.719 -1.388 1.00 21.35 O ATOM 770 H GLU A 95 7.712 6.840 0.670 1.00 0.00 H ATOM 771 N HIS A 96 5.999 6.378 3.991 1.00 8.42 N ATOM 772 CA HIS A 96 6.524 6.611 5.345 1.00 8.26 C ATOM 773 C HIS A 96 6.527 5.359 6.234 1.00 8.39 C ATOM 774 O HIS A 96 7.477 5.122 6.974 1.00 7.73 O ATOM 775 CB HIS A 96 5.791 7.725 6.066 1.00 9.09 C ATOM 776 CG HIS A 96 5.979 9.066 5.435 1.00 9.97 C ATOM 777 ND1 HIS A 96 5.667 10.234 6.090 1.00 12.99 N ATOM 778 CD2 HIS A 96 6.459 9.420 4.218 1.00 10.07 C ATOM 779 CE1 HIS A 96 5.916 11.254 5.288 1.00 11.90 C ATOM 780 NE2 HIS A 96 6.400 10.790 4.148 1.00 11.59 N ATOM 781 H HIS A 96 5.121 6.838 3.677 1.00 0.00 H ATOM 782 N ARG A 97 5.472 4.542 6.151 1.00 8.58 N ATOM 783 CA ARG A 97 5.426 3.311 6.950 1.00 8.48 C ATOM 784 C ARG A 97 6.571 2.366 6.558 1.00 8.33 C ATOM 785 O ARG A 97 7.220 1.783 7.431 1.00 8.59 O ATOM 786 CB ARG A 97 4.051 2.645 6.843 1.00 9.46 C ATOM 787 CG ARG A 97 3.937 1.266 7.565 1.00 10.42 C ATOM 788 CD ARG A 97 4.334 1.300 9.015 1.00 10.63 C ATOM 789 NE ARG A 97 3.466 2.194 9.749 1.00 10.96 N ATOM 790 CZ ARG A 97 3.742 2.687 10.956 1.00 10.89 C ATOM 791 NH1 ARG A 97 4.908 2.438 11.552 1.00 11.22 N ATOM 792 NH2 ARG A 97 2.857 3.480 11.531 1.00 11.99 N ATOM 793 HE ARG A 97 2.567 2.471 9.306 1.00 0.00 H ATOM 794 HH12 ARG A 97 5.105 2.832 12.494 1.00 0.00 H ATOM 795 HH11 ARG A 97 5.621 1.850 11.075 1.00 0.00 H ATOM 796 HH22 ARG A 97 3.049 3.877 12.473 1.00 0.00 H ATOM 797 HH21 ARG A 97 1.968 3.707 11.042 1.00 0.00 H ATOM 798 H ARG A 97 4.681 4.779 5.518 1.00 0.00 H ATOM 799 N LYS A 98 6.835 2.195 5.270 1.00 8.24 N ATOM 800 CA LYS A 98 7.936 1.334 4.850 1.00 9.03 C ATOM 801 C LYS A 98 9.252 1.835 5.408 1.00 7.54 C ATOM 802 O LYS A 98 10.091 1.044 5.825 1.00 8.19 O ATOM 803 CB LYS A 98 8.015 1.221 3.335 1.00 9.77 C ATOM 804 CG LYS A 98 6.912 0.399 2.729 1.00 13.31 C ATOM 805 CD LYS A 98 7.048 0.318 1.198 1.00 16.74 C ATOM 806 CE LYS A 98 6.106 -0.715 0.584 1.00 18.73 C ATOM 807 NZ LYS A 98 4.691 -0.309 0.779 1.00 21.06 N ATOM 808 HZ1 LYS A 98 4.491 -0.231 1.797 1.00 0.00 H ATOM 809 HZ2 LYS A 98 4.529 0.611 0.321 1.00 0.00 H ATOM 810 HZ3 LYS A 98 4.065 -1.023 0.355 1.00 0.00 H ATOM 811 H LYS A 98 6.254 2.677 4.555 1.00 0.00 H ATOM 812 N ILE A 99 9.447 3.158 5.410 1.00 6.68 N ATOM 813 CA ILE A 99 10.668 3.744 5.941 1.00 7.03 C ATOM 814 C ILE A 99 10.807 3.531 7.446 1.00 5.77 C ATOM 815 O ILE A 99 11.866 3.124 7.933 1.00 6.61 O ATOM 816 CB ILE A 99 10.782 5.218 5.553 1.00 6.73 C ATOM 817 CG1 ILE A 99 10.958 5.327 4.024 1.00 7.58 C ATOM 818 CG2 ILE A 99 11.965 5.875 6.262 1.00 8.63 C ATOM 819 CD1 ILE A 99 10.687 6.747 3.466 1.00 8.84 C ATOM 820 H ILE A 99 8.710 3.781 5.024 1.00 0.00 H ATOM 821 N TYR A 100 9.717 3.753 8.169 1.00 6.73 N ATOM 822 CA TYR A 100 9.717 3.513 9.610 1.00 6.57 C ATOM 823 C TYR A 100 10.102 2.066 9.881 1.00 6.46 C ATOM 824 O TYR A 100 10.894 1.780 10.780 1.00 6.93 O ATOM 825 CB TYR A 100 8.374 3.891 10.243 1.00 6.78 C ATOM 826 CG TYR A 100 8.348 5.282 10.848 1.00 7.01 C ATOM 827 CD1 TYR A 100 8.569 6.430 10.068 1.00 6.44 C ATOM 828 CD2 TYR A 100 8.118 5.453 12.212 1.00 7.50 C ATOM 829 CE1 TYR A 100 8.565 7.677 10.658 1.00 7.65 C ATOM 830 CE2 TYR A 100 8.107 6.692 12.770 1.00 7.67 C ATOM 831 CZ TYR A 100 8.335 7.801 12.016 1.00 8.02 C ATOM 832 OH TYR A 100 8.309 9.039 12.641 1.00 9.46 O ATOM 833 HH TYR A 100 8.490 9.748 11.974 1.00 0.00 H ATOM 834 H TYR A 100 8.854 4.101 7.705 1.00 0.00 H ATOM 835 N THR A 101 9.547 1.138 9.118 1.00 6.75 N ATOM 836 CA THR A 101 9.817 -0.293 9.349 1.00 7.31 C ATOM 837 C THR A 101 11.305 -0.598 9.182 1.00 7.03 C ATOM 838 O THR A 101 11.895 -1.332 9.959 1.00 7.95 O ATOM 839 CB THR A 101 8.932 -1.143 8.411 1.00 7.28 C ATOM 840 OG1 THR A 101 7.570 -0.880 8.732 1.00 9.88 O ATOM 841 CG2 THR A 101 9.232 -2.622 8.517 1.00 10.01 C ATOM 842 HG1 THR A 101 7.381 0.083 8.601 1.00 0.00 H ATOM 843 H THR A 101 8.912 1.422 8.345 1.00 0.00 H ATOM 844 N MET A 102 11.912 0.006 8.162 1.00 6.92 N ATOM 845 CA MET A 102 13.359 -0.150 7.971 1.00 7.41 C ATOM 846 C MET A 102 14.169 0.469 9.114 1.00 7.22 C ATOM 847 O MET A 102 15.153 -0.104 9.585 1.00 8.38 O ATOM 848 CB MET A 102 13.793 0.423 6.629 1.00 8.51 C ATOM 849 CG MET A 102 13.213 -0.363 5.445 1.00 9.83 C ATOM 850 SD MET A 102 13.746 0.078 3.790 1.00 11.53 S ATOM 851 CE MET A 102 12.996 1.688 3.670 1.00 11.83 C ATOM 852 H MET A 102 11.360 0.589 7.500 1.00 0.00 H ATOM 853 N ILE A 103 13.758 1.630 9.585 1.00 6.61 N ATOM 854 CA ILE A 103 14.480 2.291 10.659 1.00 6.72 C ATOM 855 C ILE A 103 14.395 1.518 11.979 1.00 6.83 C ATOM 856 O ILE A 103 15.383 1.416 12.697 1.00 6.65 O ATOM 857 CB ILE A 103 13.972 3.741 10.833 1.00 7.45 C ATOM 858 CG1 ILE A 103 14.343 4.590 9.588 1.00 6.90 C ATOM 859 CG2 ILE A 103 14.527 4.368 12.173 1.00 7.99 C ATOM 860 CD1 ILE A 103 13.660 5.949 9.537 1.00 7.42 C ATOM 861 H ILE A 103 12.909 2.077 9.184 1.00 0.00 H ATOM 862 N TYR A 104 13.238 0.936 12.274 1.00 6.91 N ATOM 863 CA TYR A 104 13.092 0.203 13.543 1.00 6.65 C ATOM 864 C TYR A 104 14.075 -0.974 13.654 1.00 7.23 C ATOM 865 O TYR A 104 14.392 -1.392 14.763 1.00 7.77 O ATOM 866 CB TYR A 104 11.660 -0.303 13.718 1.00 7.22 C ATOM 867 CG TYR A 104 10.673 0.750 14.159 1.00 7.10 C ATOM 868 CD1 TYR A 104 10.882 1.509 15.315 1.00 9.06 C ATOM 869 CD2 TYR A 104 9.499 0.958 13.434 1.00 7.42 C ATOM 870 CE1 TYR A 104 9.962 2.458 15.728 1.00 9.39 C ATOM 871 CE2 TYR A 104 8.571 1.926 13.832 1.00 8.29 C ATOM 872 CZ TYR A 104 8.807 2.661 14.986 1.00 7.93 C ATOM 873 OH TYR A 104 7.932 3.630 15.425 1.00 10.10 O ATOM 874 HH TYR A 104 7.048 3.220 15.600 1.00 0.00 H ATOM 875 H TYR A 104 12.439 0.998 11.612 1.00 0.00 H ATOM 876 N ARG A 105 14.533 -1.529 12.535 1.00 7.87 N ATOM 877 CA ARG A 105 15.544 -2.589 12.592 1.00 8.33 C ATOM 878 C ARG A 105 16.922 -2.075 12.980 1.00 8.88 C ATOM 879 O ARG A 105 17.841 -2.877 13.204 1.00 11.21 O ATOM 880 CB ARG A 105 15.640 -3.299 11.239 1.00 9.51 C ATOM 881 CG ARG A 105 14.391 -4.076 10.917 1.00 9.99 C ATOM 882 CD ARG A 105 14.359 -4.627 9.482 1.00 12.14 C ATOM 883 NE ARG A 105 13.045 -5.223 9.166 1.00 14.35 N ATOM 884 CZ ARG A 105 12.375 -5.059 8.020 1.00 13.07 C ATOM 885 NH1 ARG A 105 12.877 -4.346 7.017 1.00 15.29 N ATOM 886 NH2 ARG A 105 11.173 -5.597 7.880 1.00 13.78 N ATOM 887 HE ARG A 105 12.604 -5.820 9.895 1.00 0.00 H ATOM 888 HH12 ARG A 105 12.335 -4.234 6.136 1.00 0.00 H ATOM 889 HH11 ARG A 105 13.812 -3.900 7.113 1.00 0.00 H ATOM 890 HH22 ARG A 105 10.648 -5.472 6.991 1.00 0.00 H ATOM 891 HH21 ARG A 105 10.754 -6.144 8.659 1.00 0.00 H ATOM 892 H ARG A 105 14.171 -1.209 11.614 1.00 0.00 H ATOM 893 N ASN A 106 17.046 -0.753 13.104 1.00 8.15 N ATOM 894 CA ASN A 106 18.323 -0.110 13.363 1.00 8.51 C ATOM 895 C ASN A 106 18.393 0.658 14.676 1.00 7.83 C ATOM 896 O ASN A 106 19.295 1.471 14.921 1.00 9.16 O ATOM 897 CB ASN A 106 18.647 0.801 12.202 1.00 8.66 C ATOM 898 CG ASN A 106 19.056 0.001 11.000 1.00 10.75 C ATOM 899 OD1 ASN A 106 20.174 -0.496 10.955 1.00 15.54 O ATOM 900 ND2 ASN A 106 18.142 -0.215 10.087 1.00 10.69 N ATOM 901 HD22 ASN A 106 17.207 0.232 10.172 1.00 0.00 H ATOM 902 HD21 ASN A 106 18.352 -0.833 9.277 1.00 0.00 H ATOM 903 H ASN A 106 16.197 -0.160 13.012 1.00 0.00 H ATOM 904 N LEU A 107 17.426 0.421 15.534 1.00 8.05 N ATOM 905 CA LEU A 107 17.394 1.120 16.812 1.00 7.85 C ATOM 906 C LEU A 107 16.587 0.281 17.787 1.00 7.43 C ATOM 907 O LEU A 107 15.985 -0.735 17.421 1.00 9.04 O ATOM 908 CB LEU A 107 16.852 2.562 16.646 1.00 9.76 C ATOM 909 CG LEU A 107 15.557 2.841 15.897 1.00 10.15 C ATOM 910 CD1 LEU A 107 14.367 2.334 16.705 1.00 12.29 C ATOM 911 CD2 LEU A 107 15.475 4.316 15.555 1.00 11.42 C ATOM 912 H LEU A 107 16.682 -0.267 15.300 1.00 0.00 H ATOM 913 N VAL A 108 16.627 0.707 19.041 1.00 7.80 N ATOM 914 CA VAL A 108 15.871 0.092 20.114 1.00 7.88 C ATOM 915 C VAL A 108 14.910 1.150 20.667 1.00 6.92 C ATOM 916 O VAL A 108 15.306 2.295 20.968 1.00 8.25 O ATOM 917 CB VAL A 108 16.789 -0.407 21.238 1.00 8.60 C ATOM 918 CG1 VAL A 108 15.967 -0.991 22.379 1.00 10.35 C ATOM 919 CG2 VAL A 108 17.762 -1.417 20.667 1.00 10.20 C ATOM 920 H VAL A 108 17.231 1.523 19.267 1.00 0.00 H ATOM 921 N VAL A 109 13.646 0.788 20.783 1.00 7.19 N ATOM 922 CA VAL A 109 12.665 1.688 21.384 1.00 7.77 C ATOM 923 C VAL A 109 12.866 1.763 22.888 1.00 7.77 C ATOM 924 O VAL A 109 12.994 0.737 23.575 1.00 8.87 O ATOM 925 CB VAL A 109 11.218 1.247 21.065 1.00 8.07 C ATOM 926 CG1 VAL A 109 10.186 2.031 21.853 1.00 9.81 C ATOM 927 CG2 VAL A 109 10.931 1.302 19.546 1.00 9.14 C ATOM 928 H VAL A 109 13.345 -0.148 20.443 1.00 0.00 H ATOM 929 N VAL A 110 12.911 2.989 23.383 1.00 7.42 N ATOM 930 CA VAL A 110 13.114 3.250 24.801 1.00 8.63 C ATOM 931 C VAL A 110 11.786 3.470 25.504 1.00 8.90 C ATOM 932 O VAL A 110 11.525 2.847 26.542 1.00 10.84 O ATOM 933 CB VAL A 110 14.042 4.488 25.041 1.00 8.55 C ATOM 934 CG1 VAL A 110 14.140 4.790 26.540 1.00 9.93 C ATOM 935 CG2 VAL A 110 15.408 4.260 24.492 1.00 10.96 C ATOM 936 H VAL A 110 12.797 3.795 22.736 1.00 0.00 H ATOM 937 N ASN A 111 10.933 4.323 24.938 1.00 10.11 N ATOM 938 CA ASN A 111 9.695 4.705 25.616 1.00 11.70 C ATOM 939 C ASN A 111 8.683 5.283 24.662 1.00 13.36 C ATOM 940 O ASN A 111 7.520 4.875 24.669 1.00 17.05 O ATOM 941 CB ASN A 111 9.960 5.722 26.737 1.00 11.15 C ATOM 942 CG ASN A 111 8.729 5.960 27.599 1.00 12.58 C ATOM 943 OD1 ASN A 111 8.219 5.034 28.250 1.00 14.93 O ATOM 944 ND2 ASN A 111 8.253 7.210 27.622 1.00 12.52 N ATOM 945 OXT ASN A 111 9.006 6.168 23.852 1.00 15.23 O ATOM 946 HD22 ASN A 111 8.715 7.953 27.059 1.00 0.00 H ATOM 947 HD21 ASN A 111 7.421 7.439 28.203 1.00 0.00 H ATOM 948 H ASN A 111 11.150 4.722 24.003 1.00 0.00 H TER 949 ASN A 111 HETATM 950 O HOH 1 9.405 2.073 -1.951 1.00 8.54 O HETATM 951 O HOH 2 1.337 15.636 19.524 1.00 28.47 O HETATM 952 O HOH 3 24.093 9.040 26.662 1.00 31.28 O HETATM 953 O HOH 4 26.151 11.630 21.569 1.00 29.41 O HETATM 954 O HOH 5 27.701 9.620 24.893 1.00 19.37 O HETATM 955 O HOH 6 5.892 14.017 8.208 1.00 21.96 O HETATM 956 O HOH 7 -0.015 12.247 9.366 1.00 28.28 O HETATM 957 O HOH 8 1.326 3.934 15.222 1.00 25.97 O HETATM 958 O HOH 9 7.486 0.499 -2.826 1.00 27.91 O HETATM 959 O HOH 10 11.060 -0.541 24.869 1.00 12.59 O HETATM 960 O HOH 11 21.437 -4.823 4.579 1.00 20.79 O HETATM 961 O HOH 12 28.106 7.323 5.179 1.00 25.83 O HETATM 962 O HOH 13 2.926 5.068 4.781 1.00 16.88 O HETATM 963 O HOH 14 6.865 3.582 18.114 1.00 29.38 O HETATM 964 O HOH 15 26.581 18.388 22.054 1.00 16.51 O HETATM 965 O HOH 16 20.693 14.543 -6.244 1.00 16.08 O HETATM 966 O HOH 17 27.016 8.243 -1.055 1.00 20.05 O HETATM 967 O HOH 18 13.261 1.115 27.666 1.00 15.92 O HETATM 968 O HOH 19 15.202 -2.975 6.798 1.00 17.09 O HETATM 969 O HOH 20 25.161 14.271 23.954 1.00 14.85 O HETATM 970 O HOH 21 16.327 -3.329 16.207 1.00 16.56 O HETATM 971 O HOH 22 21.781 12.293 -12.509 1.00 12.94 O HETATM 972 O HOH 23 11.063 17.837 -10.710 1.00 21.36 O HETATM 973 O HOH 24 29.877 10.199 13.045 1.00 19.60 O HETATM 974 O HOH 25 11.587 16.655 9.780 1.00 8.66 O HETATM 975 O HOH 26 18.572 19.448 -6.173 1.00 12.34 O HETATM 976 O HOH 27 8.495 12.588 22.978 1.00 15.40 O HETATM 977 O HOH 28 6.285 6.873 -4.513 1.00 19.56 O HETATM 978 O HOH 29 12.688 -0.255 -1.562 1.00 12.88 O HETATM 979 O HOH 30 0.847 5.012 6.946 1.00 22.38 O HETATM 980 O HOH 31 10.086 15.410 -1.140 1.00 16.93 O HETATM 981 O HOH 32 28.320 4.880 17.060 1.00 22.53 O HETATM 982 O HOH 33 8.219 17.281 6.481 1.00 17.40 O HETATM 983 O HOH 34 21.751 7.357 27.391 1.00 19.72 O HETATM 984 O HOH 35 22.695 5.502 20.535 1.00 12.90 O HETATM 985 O HOH 36 27.667 12.249 6.208 1.00 20.75 O HETATM 986 O HOH 37 23.797 -2.959 0.908 1.00 42.72 O HETATM 987 O HOH 38 27.120 11.201 -1.550 1.00 18.17 O HETATM 988 O HOH 39 4.895 0.957 14.716 1.00 26.32 O HETATM 989 O HOH 40 27.681 8.065 21.413 1.00 31.07 O HETATM 990 O HOH 41 10.750 -3.168 11.735 1.00 10.59 O HETATM 991 O HOH 42 6.814 0.414 11.155 1.00 14.48 O HETATM 992 O HOH 43 0.989 12.861 12.108 1.00 29.40 O HETATM 993 O HOH 44 10.792 14.395 11.083 1.00 11.14 O HETATM 994 O HOH 45 23.461 4.638 23.100 1.00 22.15 O HETATM 995 O HOH 46 27.567 15.600 15.455 1.00 15.58 O HETATM 996 O HOH 47 19.492 11.519 26.073 1.00 10.77 O HETATM 997 O HOH 48 0.524 4.490 10.267 1.00 21.71 O HETATM 998 O HOH 49 29.432 16.042 12.351 1.00 19.88 O HETATM 999 O HOH 50 26.882 14.842 4.494 1.00 22.25 O HETATM 1000 O HOH 51 24.543 2.929 19.630 1.00 24.03 O HETATM 1001 O HOH 52 7.133 8.329 -13.063 1.00 17.40 O HETATM 1002 O HOH 53 16.787 12.591 23.708 1.00 9.19 O HETATM 1003 O HOH 54 2.985 11.540 9.337 1.00 20.76 O HETATM 1004 O HOH 55 -1.073 12.221 14.133 1.00 26.40 O HETATM 1005 O HOH 56 25.812 11.678 -4.556 1.00 18.08 O HETATM 1006 O HOH 57 17.837 -3.616 8.037 1.00 27.66 O HETATM 1007 O HOH 58 28.673 7.653 17.176 1.00 25.19 O HETATM 1008 O HOH 59 5.622 11.175 8.787 1.00 16.98 O HETATM 1009 O HOH 60 12.832 -0.967 17.128 1.00 8.26 O HETATM 1010 O HOH 61 2.475 12.620 -3.725 1.00 25.81 O HETATM 1011 O HOH 62 8.855 14.696 -5.782 1.00 17.82 O HETATM 1012 O HOH 63 21.374 10.797 -7.035 1.00 15.36 O HETATM 1013 O HOH 64 20.944 16.707 18.075 1.00 11.20 O HETATM 1014 O HOH 65 9.177 2.357 28.726 1.00 29.07 O HETATM 1015 O HOH 66 24.818 -0.171 0.105 1.00 17.88 O HETATM 1016 O HOH 67 15.186 0.430 25.460 1.00 15.23 O HETATM 1017 O HOH 68 20.685 2.569 -6.352 1.00 21.81 O HETATM 1018 O HOH 69 10.268 -5.745 10.649 1.00 15.42 O HETATM 1019 O HOH 70 9.744 -1.666 4.790 1.00 15.06 O HETATM 1020 O HOH 71 10.036 18.261 2.120 1.00 17.14 O HETATM 1021 O HOH 72 24.193 13.512 -10.644 1.00 15.41 O HETATM 1022 O HOH 73 4.907 8.792 22.398 1.00 20.61 O HETATM 1023 O HOH 74 28.288 5.759 2.743 1.00 18.18 O HETATM 1024 O HOH 75 16.294 20.438 -5.233 1.00 14.74 O HETATM 1025 O HOH 76 0.838 2.820 8.562 1.00 24.90 O HETATM 1026 O HOH 77 22.053 -1.055 -0.742 1.00 24.18 O HETATM 1027 O HOH 78 4.521 14.743 16.707 1.00 33.31 O HETATM 1028 O HOH 79 14.256 -0.721 -4.539 1.00 17.77 O HETATM 1029 O HOH 80 10.391 15.961 -7.540 1.00 14.97 O HETATM 1030 O HOH 81 21.182 -3.087 0.335 1.00 21.07 O HETATM 1031 O HOH 82 20.505 0.808 20.978 1.00 15.97 O HETATM 1032 O HOH 83 5.903 -1.632 6.356 1.00 23.44 O HETATM 1033 O HOH 84 21.535 -3.205 8.565 1.00 35.45 O HETATM 1034 O HOH 85 10.499 -4.477 5.148 1.00 17.36 O HETATM 1035 O HOH 86 2.128 6.658 1.178 1.00 28.87 O HETATM 1036 O HOH 87 30.400 12.842 13.264 1.00 19.59 O HETATM 1037 O HOH 88 18.053 1.178 -7.479 1.00 17.11 O HETATM 1038 O HOH 89 25.754 6.367 22.930 1.00 29.01 O HETATM 1039 O HOH 90 12.804 -7.828 10.755 1.00 14.42 O HETATM 1040 O HOH 91 22.087 0.680 13.077 1.00 16.15 O HETATM 1041 O HOH 92 4.590 3.207 3.391 1.00 15.64 O HETATM 1042 O HOH 93 8.317 -5.549 6.665 1.00 27.78 O HETATM 1043 O HOH 94 24.120 5.489 -3.746 1.00 15.46 O HETATM 1044 O HOH 95 22.470 8.438 -5.272 1.00 18.21 O HETATM 1045 O HOH 96 9.282 0.621 26.720 1.00 23.17 O HETATM 1046 O HOH 97 32.405 2.417 11.037 1.00 26.43 O HETATM 1047 O HOH 98 27.134 15.960 23.102 1.00 22.66 O HETATM 1048 O HOH 99 20.496 21.381 -6.397 1.00 15.96 O HETATM 1049 O HOH 100 28.509 17.472 10.705 1.00 24.90 O HETATM 1050 O HOH 101 17.785 1.851 26.378 1.00 8.28 O HETATM 1051 O HOH 102 21.388 -2.704 -2.728 1.00 23.77 O HETATM 1052 O HOH 103 2.816 13.111 3.908 1.00 28.42 O HETATM 1053 O HOH 104 25.467 -3.207 -3.055 1.00 36.35 O HETATM 1054 O HOH 105 24.101 -2.705 8.444 1.00 17.55 O HETATM 1055 O HOH 106 22.666 13.544 -8.773 1.00 17.79 O HETATM 1056 O HOH 107 3.827 12.084 0.352 1.00 24.18 O HETATM 1057 O HOH 108 6.197 13.194 -13.133 1.00 26.28 O HETATM 1058 O HOH 109 12.414 3.270 -5.826 1.00 13.04 O HETATM 1059 O HOH 110 2.464 13.375 6.362 1.00 33.82 O HETATM 1060 O HOH 111 26.117 7.252 -3.334 1.00 23.58 O HETATM 1061 O HOH 112 4.597 14.538 5.867 1.00 31.14 O HETATM 1062 O HOH 113 8.253 17.334 3.961 1.00 20.45 O HETATM 1063 O HOH 114 23.185 0.549 21.016 1.00 24.43 O HETATM 1064 O HOH 115 6.325 11.218 -9.924 1.00 30.22 O HETATM 1065 O HOH 116 10.904 1.790 -4.154 1.00 32.38 O HETATM 1066 O HOH 117 8.337 14.797 -10.188 1.00 16.30 O HETATM 1067 O HOH 118 20.111 -4.609 -1.516 1.00 15.40 O HETATM 1068 O HOH 119 9.358 17.833 -0.495 1.00 30.30 O HETATM 1069 O HOH 120 5.907 14.819 3.567 1.00 31.20 O HETATM 1070 O HOH 121 3.874 -1.070 4.740 1.00 23.88 O HETATM 1071 O HOH 122 29.178 7.848 8.096 1.00 16.07 O HETATM 1072 O HOH 123 7.565 -3.094 5.213 1.00 21.26 O HETATM 1073 O HOH 124 25.421 18.298 -6.552 1.00 17.09 O HETATM 1074 O HOH 125 10.863 -1.083 2.313 1.00 20.78 O HETATM 1075 O HOH 126 24.472 -1.937 13.672 1.00 13.75 O HETATM 1076 O HOH 127 7.883 -0.124 17.571 1.00 31.55 O HETATM 1077 O HOH 128 20.062 17.726 -8.305 1.00 16.22 O HETATM 1078 O HOH 129 7.764 13.918 -1.596 1.00 18.56 O HETATM 1079 O HOH 130 19.642 -0.383 23.509 1.00 15.45 O HETATM 1080 O HOH 131 25.380 9.605 28.890 1.00 25.25 O HETATM 1081 O HOH 132 21.199 9.886 -9.554 1.00 16.57 O HETATM 1082 O HOH 133 3.816 6.488 -3.416 1.00 24.20 O HETATM 1083 O HOH 134 0.288 17.035 17.512 1.00 30.02 O HETATM 1084 O HOH 135 -0.677 1.067 8.037 1.00 34.79 O HETATM 1085 O HOH 136 31.159 20.338 19.882 1.00 33.37 O HETATM 1086 O HOH 137 15.970 2.098 28.393 1.00 28.19 O HETATM 1087 O HOH 138 7.304 16.766 21.371 1.00 28.99 O HETATM 1088 O HOH 139 9.742 20.260 -14.291 1.00 19.20 O HETATM 1089 O HOH 140 22.100 -3.974 -5.570 1.00 15.56 O HETATM 1090 O HOH 141 23.160 -2.458 20.406 1.00 22.33 O HETATM 1091 O HOH 142 8.266 -1.294 20.451 1.00 19.94 O HETATM 1092 O HOH 143 -2.045 15.764 16.903 1.00 23.56 O HETATM 1093 O HOH 144 8.600 19.019 18.107 1.00 18.00 O HETATM 1094 C5 HTZ A 145 13.661 11.971 5.732 1.00 0.07 C HETATM 1095 C10 HTZ A 145 13.114 12.138 4.462 1.00 -0.00 C HETATM 1096 C9 HTZ A 145 12.599 13.535 4.447 1.00 0.04 C HETATM 1097 C8 HTZ A 145 12.902 14.035 5.686 1.00 0.15 C HETATM 1098 N6 HTZ A 145 13.494 13.110 6.427 1.00 -0.26 N HETATM 1099 H8 HTZ A 145 13.787 13.245 7.405 1.00 0.23 H HETATM 1100 C50 HTZ A 145 12.569 15.319 6.311 1.00 0.23 C HETATM 1101 O51 HTZ A 145 12.466 15.307 7.571 1.00 -0.39 O HETATM 1102 N52 HTZ A 145 12.283 16.428 5.623 1.00 -0.27 N HETATM 1103 C53 HTZ A 145 12.511 16.712 4.227 1.00 0.08 C HETATM 1104 C56 HTZ A 145 12.906 18.219 4.259 1.00 0.00 C HETATM 1105 C58 HTZ A 145 11.838 18.707 5.237 1.00 0.01 C HETATM 1106 C61 HTZ A 145 11.899 17.649 6.353 1.00 0.04 C HETATM 1107 H24 HTZ A 145 12.653 17.913 7.109 1.00 0.05 H HETATM 1108 H25 HTZ A 145 10.920 17.529 6.839 1.00 0.05 H HETATM 1109 H22 HTZ A 145 10.845 18.728 4.763 1.00 0.03 H HETATM 1110 H23 HTZ A 145 12.081 19.707 5.624 1.00 0.03 H HETATM 1111 N64 HTZ A 145 12.800 18.798 2.905 1.00 0.24 N HETATM 1112 C65 HTZ A 145 13.814 18.210 2.023 1.00 -0.03 C HETATM 1113 C68 HTZ A 145 13.510 18.504 0.539 1.00 0.03 C HETATM 1114 C71 HTZ A 145 14.504 17.704 -0.322 1.00 -0.03 C HETATM 1115 N74 HTZ A 145 14.359 17.910 -1.780 1.00 0.23 N HETATM 1116 C75 HTZ A 145 13.079 17.357 -2.307 1.00 -0.04 C HETATM 1117 H34 HTZ A 145 13.021 17.536 -3.391 1.00 0.08 H HETATM 1118 H35 HTZ A 145 12.233 17.852 -1.808 1.00 0.08 H HETATM 1119 H36 HTZ A 145 13.039 16.275 -2.111 1.00 0.08 H HETATM 1120 C79 HTZ A 145 15.501 17.380 -2.570 1.00 -0.04 C HETATM 1121 H37 HTZ A 145 16.442 17.792 -2.176 1.00 0.08 H HETATM 1122 H38 HTZ A 145 15.385 17.673 -3.624 1.00 0.08 H HETATM 1123 H39 HTZ A 145 15.521 16.283 -2.495 1.00 0.08 H HETATM 1124 H33 HTZ A 145 14.336 18.907 -1.927 1.00 0.20 H HETATM 1125 H31 HTZ A 145 14.358 16.634 -0.110 1.00 0.08 H HETATM 1126 H32 HTZ A 145 15.524 17.999 -0.033 1.00 0.08 H HETATM 1127 H29 HTZ A 145 13.627 19.580 0.341 1.00 0.04 H HETATM 1128 H30 HTZ A 145 12.481 18.197 0.302 1.00 0.04 H HETATM 1129 H27 HTZ A 145 13.832 17.121 2.175 1.00 0.08 H HETATM 1130 H28 HTZ A 145 14.797 18.632 2.277 1.00 0.08 H HETATM 1131 C83 HTZ A 145 12.955 20.263 2.989 1.00 -0.04 C HETATM 1132 H40 HTZ A 145 12.183 20.676 3.655 1.00 0.08 H HETATM 1133 H41 HTZ A 145 12.846 20.701 1.986 1.00 0.08 H HETATM 1134 H42 HTZ A 145 13.951 20.504 3.388 1.00 0.08 H HETATM 1135 H26 HTZ A 145 11.888 18.589 2.530 1.00 0.20 H HETATM 1136 H21 HTZ A 145 13.921 18.383 4.649 1.00 0.09 H HETATM 1137 H19 HTZ A 145 11.599 16.551 3.633 1.00 0.06 H HETATM 1138 H20 HTZ A 145 13.326 16.094 3.822 1.00 0.06 H HETATM 1139 C15 HTZ A 145 11.813 14.007 3.302 1.00 0.09 C HETATM 1140 C20 HTZ A 145 12.138 14.212 2.009 1.00 0.03 C HETATM 1141 C21 HTZ A 145 13.442 14.147 1.330 1.00 -0.03 C HETATM 1142 C22 HTZ A 145 13.461 14.049 -0.070 1.00 -0.06 C HETATM 1143 C24 HTZ A 145 14.699 14.003 -0.725 1.00 -0.07 C HETATM 1144 C26 HTZ A 145 15.895 14.115 -0.026 1.00 -0.07 C HETATM 1145 C28 HTZ A 145 15.853 14.237 1.371 1.00 -0.07 C HETATM 1146 C30 HTZ A 145 14.630 14.229 2.019 1.00 -0.06 C HETATM 1147 H10 HTZ A 145 14.607 14.289 3.101 1.00 0.06 H HETATM 1148 H6 HTZ A 145 16.771 14.337 1.938 1.00 0.06 H HETATM 1149 H5 HTZ A 145 16.843 14.108 -0.551 1.00 0.06 H HETATM 1150 H4 HTZ A 145 14.724 13.877 -1.801 1.00 0.06 H HETATM 1151 H3 HTZ A 145 12.536 14.010 -0.634 1.00 0.06 H HETATM 1152 N19 HTZ A 145 10.934 14.630 1.370 1.00 -0.32 N HETATM 1153 C17 HTZ A 145 10.005 14.629 2.234 1.00 0.10 C HETATM 1154 N16 HTZ A 145 10.477 14.255 3.420 1.00 -0.23 N HETATM 1155 C32 HTZ A 145 9.648 14.174 4.619 1.00 0.09 C HETATM 1156 C35 HTZ A 145 9.566 12.780 5.233 1.00 -0.01 C HETATM 1157 C36 HTZ A 145 9.387 12.575 6.606 1.00 -0.01 C HETATM 1158 C37 HTZ A 145 9.303 11.272 7.076 1.00 -0.05 C HETATM 1159 C39 HTZ A 145 9.367 10.197 6.218 1.00 0.03 C HETATM 1160 C40 HTZ A 145 9.591 10.365 4.870 1.00 -0.06 C HETATM 1161 C42 HTZ A 145 9.664 11.678 4.384 1.00 -0.06 C HETATM 1162 H15 HTZ A 145 9.800 11.841 3.321 1.00 0.05 H HETATM 1163 H14 HTZ A 145 9.707 9.514 4.209 1.00 0.05 H HETATM 1164 CL2 HTZ A 145 9.234 8.605 6.889 1.00 -0.08 CL HETATM 1165 H13 HTZ A 145 9.185 11.097 8.139 1.00 0.05 H HETATM 1166 C45 HTZ A 145 9.280 13.768 7.561 1.00 0.08 C HETATM 1167 O48 HTZ A 145 8.177 14.606 7.181 1.00 -0.38 O HETATM 1168 H18 HTZ A 145 7.372 14.103 7.217 1.00 0.21 H HETATM 1169 H16 HTZ A 145 10.211 14.352 7.520 1.00 0.07 H HETATM 1170 H17 HTZ A 145 9.122 13.401 8.586 1.00 0.07 H HETATM 1171 H11 HTZ A 145 8.629 14.495 4.356 1.00 0.08 H HETATM 1172 H12 HTZ A 145 10.065 14.858 5.373 1.00 0.08 H HETATM 1173 H2 HTZ A 145 8.969 14.896 2.033 1.00 0.12 H HETATM 1174 C11 HTZ A 145 13.106 11.119 3.518 1.00 -0.07 C HETATM 1175 C13 HTZ A 145 13.683 9.912 3.922 1.00 -0.06 C HETATM 1176 C2 HTZ A 145 14.233 9.736 5.192 1.00 0.03 C HETATM 1177 CL1 HTZ A 145 14.913 8.184 5.625 1.00 -0.08 CL HETATM 1178 C3 HTZ A 145 14.246 10.754 6.149 1.00 -0.03 C HETATM 1179 H7 HTZ A 145 14.672 10.620 7.137 1.00 0.06 H HETATM 1180 H1 HTZ A 145 13.704 9.083 3.224 1.00 0.05 H HETATM 1181 H9 HTZ A 145 12.679 11.252 2.530 1.00 0.06 H CONECT 1 2 12 13 14 CONECT 12 1 CONECT 13 1 CONECT 14 1 CONECT 1094 1095 1098 1178 CONECT 1095 1094 1096 1174 CONECT 1096 1095 1097 1139 CONECT 1097 1096 1098 1100 CONECT 1098 1094 1097 1099 CONECT 1099 1098 CONECT 1100 1097 1101 1102 CONECT 1101 1100 CONECT 1102 1100 1103 1106 CONECT 1103 1102 1104 1137 1138 CONECT 1104 1103 1105 1111 1136 CONECT 1105 1104 1106 1109 1110 CONECT 1106 1102 1105 1107 1108 CONECT 1107 1106 CONECT 1108 1106 CONECT 1109 1105 CONECT 1110 1105 CONECT 1111 1104 1112 1131 1135 CONECT 1112 1111 1113 1129 1130 CONECT 1113 1112 1114 1127 1128 CONECT 1114 1113 1115 1125 1126 CONECT 1115 1114 1116 1120 1124 CONECT 1116 1115 1117 1118 1119 CONECT 1117 1116 CONECT 1118 1116 CONECT 1119 1116 CONECT 1120 1115 1121 1122 1123 CONECT 1121 1120 CONECT 1122 1120 CONECT 1123 1120 CONECT 1124 1115 CONECT 1125 1114 CONECT 1126 1114 CONECT 1127 1113 CONECT 1128 1113 CONECT 1129 1112 CONECT 1130 1112 CONECT 1131 1111 1132 1133 1134 CONECT 1132 1131 CONECT 1133 1131 CONECT 1134 1131 CONECT 1135 1111 CONECT 1136 1104 CONECT 1137 1103 CONECT 1138 1103 CONECT 1139 1096 1140 1154 CONECT 1140 1139 1141 1152 CONECT 1141 1140 1142 1146 CONECT 1142 1141 1143 1151 CONECT 1143 1142 1144 1150 CONECT 1144 1143 1145 1149 CONECT 1145 1144 1146 1148 CONECT 1146 1141 1145 1147 CONECT 1147 1146 CONECT 1148 1145 CONECT 1149 1144 CONECT 1150 1143 CONECT 1151 1142 CONECT 1152 1140 1153 CONECT 1153 1152 1154 1173 CONECT 1154 1139 1153 1155 CONECT 1155 1154 1156 1171 1172 CONECT 1156 1155 1157 1161 CONECT 1157 1156 1158 1166 CONECT 1158 1157 1159 1165 CONECT 1159 1158 1160 1164 CONECT 1160 1159 1161 1163 CONECT 1161 1156 1160 1162 CONECT 1162 1161 CONECT 1163 1160 CONECT 1164 1159 CONECT 1165 1158 CONECT 1166 1157 1167 1169 1170 CONECT 1167 1166 1168 CONECT 1168 1167 CONECT 1169 1166 CONECT 1170 1166 CONECT 1171 1155 CONECT 1172 1155 CONECT 1173 1153 CONECT 1174 1095 1175 1181 CONECT 1175 1174 1176 1180 CONECT 1176 1175 1177 1178 CONECT 1177 1176 CONECT 1178 1094 1176 1179 CONECT 1179 1178 CONECT 1180 1175 CONECT 1181 1174 MASTER 0 0 0 0 0 0 0 0 1180 1 92 8 END
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Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
6q9l
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase Mdm2
Ligand Name
HTZ
EC.Number
E.C.2.3.2.27
Resolution
1.13(Å)
Affinity (Kd/Ki/IC50)
IC50=3.9nM
Release Year
2019
Protein/NA Sequence
Check fasta file
Primary Reference
(2019) Chemmedchem Vol. 14: pp. 1305-1314
Ligand Properties
Formula
C
3
6
H
4
2
Cl
2
N
6
O
2
Molecular Weight
661.664
Exact Mass
660.275
No. of atoms
88
No. of bonds
93
Polar Surface Area
83.03
LOGP Value
6.40 (
Computed with XLOGP3
)
3.75 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 4
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 13
No. of Nitrogen and Oxygen Atoms: 8
No. of Rings: 6
Canonical SMILES
OCc1cc(Cl)ccc1Cn1cnc(c1c1c([nH]c2c1ccc(c2)Cl)C(=O)N1CC[C@@H](C1)[N@H+](CCC[NH+](C)C)C)c1ccccc1
InChI String
InChI=1S/C36H40Cl2N6O2/c1-41(2)15-7-16-42(3)29-14-17-43(21-29)36(46)34-32(30-13-12-28(38)19-31(30)40-34)35-33(24-8-5-4-6-9-24)39-23-44(35)20-25-10-11-27(37)18-26(25)22-45/h4-6,8-13,18-19,23,29,40,45H,7,14-17,20-22H2,1-3H3/p+2/t29-/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):
Q00987
Entrez Gene ID
NCBI Entrez Gene ID:
4193
ASD
Information of known allosteric effects of PDB entries
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