Browse entries in the PDBbind-CN Database
HEADER 6Q9Q_COMPLEX COMPND 6Q9Q_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 84 ASN GLN VAL ARG PRO LYS LEU PRO LEU LEU LYS ILE LEU SEQRES 2 A 84 HIS ALA ALA GLY ALA GLN GLY GLU MET PHE THR VAL LYS SEQRES 3 A 84 GLU VAL MET HIS TYR LEU GLY GLN TYR ILE MET VAL LYS SEQRES 4 A 84 GLN LEU TYR ASP GLN GLN GLU GLN HIS MET VAL TYR CYS SEQRES 5 A 84 GLY GLY ASP LEU LEU GLY GLU LEU LEU GLY ARG GLN SER SEQRES 6 A 84 PHE SER VAL LYS ASP PRO SER PRO LEU TYR ASP MET LEU SEQRES 7 A 84 ARG LYS ASN LEU VAL THR HET HUE A 127 91 ATOM 1 N ASN A 26 51.650 0.668 32.333 1.00 64.90 N ATOM 2 CA ASN A 26 50.683 0.100 31.343 1.00 64.68 C ATOM 3 C ASN A 26 49.517 1.036 31.008 1.00 64.29 C ATOM 4 O ASN A 26 48.807 0.819 30.020 1.00 64.40 O ATOM 5 CB ASN A 26 50.166 -1.274 31.803 1.00 64.87 C ATOM 6 CG ASN A 26 49.617 -1.264 33.233 1.00 65.85 C ATOM 7 OD1 ASN A 26 49.118 -0.248 33.726 1.00 66.25 O ATOM 8 ND2 ASN A 26 49.700 -2.417 33.899 1.00 66.68 N ATOM 9 HD22 ASN A 26 50.128 -3.250 33.446 1.00 0.00 H ATOM 10 HD21 ASN A 26 49.336 -2.483 34.871 1.00 0.00 H ATOM 11 HN3 ASN A 26 51.153 0.873 33.223 1.00 0.00 H ATOM 12 HN2 ASN A 26 52.058 1.546 31.953 1.00 0.00 H ATOM 13 HN1 ASN A 26 52.409 -0.021 32.509 1.00 0.00 H ATOM 14 N GLN A 27 49.323 2.070 31.827 1.00 63.53 N ATOM 15 CA GLN A 27 48.251 3.039 31.596 1.00 62.77 C ATOM 16 C GLN A 27 48.682 4.269 30.794 1.00 61.98 C ATOM 17 O GLN A 27 49.865 4.617 30.743 1.00 62.02 O ATOM 18 CB GLN A 27 47.589 3.451 32.911 1.00 62.94 C ATOM 19 CG GLN A 27 46.518 2.474 33.382 1.00 63.49 C ATOM 20 CD GLN A 27 45.672 3.035 34.505 1.00 64.53 C ATOM 21 OE1 GLN A 27 44.446 3.123 34.393 1.00 64.52 O ATOM 22 NE2 GLN A 27 46.322 3.428 35.597 1.00 65.35 N ATOM 23 HE22 GLN A 27 47.357 3.335 35.648 1.00 0.00 H ATOM 24 HE21 GLN A 27 45.796 3.828 36.400 1.00 0.00 H ATOM 25 H GLN A 27 49.948 2.191 32.649 1.00 0.00 H ATOM 26 N VAL A 28 47.708 4.909 30.152 1.00 60.69 N ATOM 27 CA VAL A 28 47.948 6.099 29.342 1.00 59.53 C ATOM 28 C VAL A 28 46.962 7.208 29.703 1.00 58.67 C ATOM 29 O VAL A 28 45.874 6.944 30.217 1.00 58.54 O ATOM 30 CB VAL A 28 47.887 5.795 27.812 1.00 59.71 C ATOM 31 CG1 VAL A 28 49.023 4.861 27.395 1.00 59.49 C ATOM 32 CG2 VAL A 28 46.528 5.208 27.404 1.00 59.71 C ATOM 33 H VAL A 28 46.736 4.547 30.231 1.00 0.00 H ATOM 34 N ARG A 29 47.363 8.448 29.450 1.00 57.78 N ATOM 35 CA ARG A 29 46.492 9.600 29.627 1.00 57.04 C ATOM 36 C ARG A 29 46.196 10.221 28.272 1.00 55.79 C ATOM 37 O ARG A 29 47.101 10.758 27.633 1.00 55.87 O ATOM 38 CB ARG A 29 47.133 10.642 30.543 1.00 57.48 C ATOM 39 CG ARG A 29 46.737 10.514 32.001 1.00 59.69 C ATOM 40 CD ARG A 29 46.703 11.884 32.675 1.00 63.23 C ATOM 41 NE ARG A 29 48.037 12.477 32.788 1.00 65.65 N ATOM 42 CZ ARG A 29 48.813 12.391 33.866 1.00 66.69 C ATOM 43 NH1 ARG A 29 48.400 11.734 34.945 1.00 67.08 N ATOM 44 NH2 ARG A 29 50.007 12.971 33.865 1.00 67.36 N ATOM 45 HE ARG A 29 48.404 13.002 31.969 1.00 0.00 H ATOM 46 HH12 ARG A 29 49.013 11.672 35.783 1.00 0.00 H ATOM 47 HH11 ARG A 29 47.464 11.282 34.952 1.00 0.00 H ATOM 48 HH22 ARG A 29 50.617 12.907 34.705 1.00 0.00 H ATOM 49 HH21 ARG A 29 50.332 13.490 33.024 1.00 0.00 H ATOM 50 H ARG A 29 48.335 8.602 29.113 1.00 0.00 H ATOM 51 N PRO A 30 44.930 10.141 27.821 1.00 54.52 N ATOM 52 CA PRO A 30 44.590 10.745 26.542 1.00 53.38 C ATOM 53 C PRO A 30 44.496 12.260 26.633 1.00 52.24 C ATOM 54 O PRO A 30 44.024 12.799 27.639 1.00 52.02 O ATOM 55 CB PRO A 30 43.218 10.138 26.216 1.00 53.50 C ATOM 56 CG PRO A 30 42.641 9.768 27.521 1.00 53.91 C ATOM 57 CD PRO A 30 43.801 9.388 28.397 1.00 54.45 C ATOM 58 N LYS A 31 44.952 12.939 25.584 1.00 50.97 N ATOM 59 CA LYS A 31 44.759 14.376 25.459 1.00 49.85 C ATOM 60 C LYS A 31 43.274 14.702 25.458 1.00 48.75 C ATOM 61 O LYS A 31 42.431 13.831 25.193 1.00 48.64 O ATOM 62 CB LYS A 31 45.429 14.919 24.191 1.00 50.23 C ATOM 63 CG LYS A 31 46.940 14.727 24.172 1.00 51.33 C ATOM 64 CD LYS A 31 47.660 15.928 23.585 1.00 53.08 C ATOM 65 CE LYS A 31 47.907 15.790 22.097 1.00 54.49 C ATOM 66 NZ LYS A 31 48.865 16.824 21.612 1.00 55.29 N ATOM 67 HZ1 LYS A 31 48.476 17.770 21.798 1.00 0.00 H ATOM 68 HZ2 LYS A 31 49.771 16.716 22.111 1.00 0.00 H ATOM 69 HZ3 LYS A 31 49.014 16.704 20.590 1.00 0.00 H ATOM 70 H LYS A 31 45.460 12.429 24.833 1.00 0.00 H ATOM 71 N LEU A 32 42.970 15.959 25.757 1.00 47.18 N ATOM 72 CA LEU A 32 41.607 16.428 25.973 1.00 46.01 C ATOM 73 C LEU A 32 40.563 16.071 24.877 1.00 44.91 C ATOM 74 O LEU A 32 39.485 15.565 25.207 1.00 44.47 O ATOM 75 CB LEU A 32 41.632 17.933 26.268 1.00 46.18 C ATOM 76 CG LEU A 32 40.449 18.657 26.907 1.00 46.47 C ATOM 77 CD1 LEU A 32 39.866 17.895 28.088 1.00 46.99 C ATOM 78 CD2 LEU A 32 40.932 20.020 27.350 1.00 45.35 C ATOM 79 H LEU A 32 43.746 16.646 25.842 1.00 0.00 H ATOM 80 N PRO A 33 40.869 16.326 23.583 1.00 43.79 N ATOM 81 CA PRO A 33 39.840 16.001 22.577 1.00 42.71 C ATOM 82 C PRO A 33 39.515 14.504 22.528 1.00 41.64 C ATOM 83 O PRO A 33 38.342 14.139 22.453 1.00 41.32 O ATOM 84 CB PRO A 33 40.469 16.481 21.259 1.00 43.05 C ATOM 85 CG PRO A 33 41.440 17.563 21.688 1.00 43.50 C ATOM 86 CD PRO A 33 42.020 17.019 22.968 1.00 43.68 C ATOM 87 N LEU A 34 40.541 13.658 22.599 1.00 40.28 N ATOM 88 CA LEU A 34 40.346 12.219 22.693 1.00 39.64 C ATOM 89 C LEU A 34 39.585 11.804 23.970 1.00 39.25 C ATOM 90 O LEU A 34 38.704 10.929 23.915 1.00 39.00 O ATOM 91 CB LEU A 34 41.680 11.465 22.573 1.00 39.27 C ATOM 92 CG LEU A 34 41.666 9.930 22.665 1.00 39.97 C ATOM 93 CD1 LEU A 34 40.670 9.291 21.690 1.00 39.55 C ATOM 94 CD2 LEU A 34 43.059 9.342 22.459 1.00 39.36 C ATOM 95 H LEU A 34 41.510 14.037 22.587 1.00 0.00 H ATOM 96 N LEU A 35 39.925 12.425 25.104 1.00 38.55 N ATOM 97 CA LEU A 35 39.228 12.162 26.362 1.00 38.05 C ATOM 98 C LEU A 35 37.731 12.394 26.232 1.00 37.29 C ATOM 99 O LEU A 35 36.936 11.594 26.718 1.00 37.62 O ATOM 100 CB LEU A 35 39.791 13.010 27.514 1.00 38.03 C ATOM 101 CG LEU A 35 39.264 12.649 28.913 1.00 38.54 C ATOM 102 CD1 LEU A 35 39.564 11.196 29.257 1.00 38.76 C ATOM 103 CD2 LEU A 35 39.843 13.590 29.981 1.00 39.30 C ATOM 104 H LEU A 35 40.705 13.113 25.091 1.00 0.00 H ATOM 105 N LYS A 36 37.354 13.492 25.587 1.00 37.07 N ATOM 106 CA LYS A 36 35.950 13.821 25.349 1.00 37.03 C ATOM 107 C LYS A 36 35.237 12.722 24.560 1.00 37.39 C ATOM 108 O LYS A 36 34.077 12.393 24.842 1.00 37.31 O ATOM 109 CB LYS A 36 35.822 15.149 24.601 1.00 37.32 C ATOM 110 CG LYS A 36 36.105 16.389 25.434 1.00 37.94 C ATOM 111 CD LYS A 36 35.825 17.664 24.628 1.00 37.69 C ATOM 112 CE LYS A 36 36.362 18.914 25.335 1.00 38.52 C ATOM 113 NZ LYS A 36 35.982 20.170 24.628 1.00 36.81 N ATOM 114 HZ1 LYS A 36 36.369 20.154 23.663 1.00 0.00 H ATOM 115 HZ2 LYS A 36 34.945 20.243 24.586 1.00 0.00 H ATOM 116 HZ3 LYS A 36 36.368 20.987 25.143 1.00 0.00 H ATOM 117 H LYS A 36 38.086 14.143 25.238 1.00 0.00 H ATOM 118 N ILE A 37 35.935 12.173 23.564 1.00 36.94 N ATOM 119 CA ILE A 37 35.412 11.082 22.740 1.00 36.73 C ATOM 120 C ILE A 37 35.188 9.826 23.588 1.00 36.71 C ATOM 121 O ILE A 37 34.121 9.193 23.511 1.00 36.09 O ATOM 122 CB ILE A 37 36.366 10.790 21.542 1.00 36.50 C ATOM 123 CG1 ILE A 37 36.284 11.931 20.521 1.00 36.77 C ATOM 124 CG2 ILE A 37 36.061 9.440 20.901 1.00 36.51 C ATOM 125 CD1 ILE A 37 37.381 11.880 19.437 1.00 37.92 C ATOM 126 H ILE A 37 36.889 12.535 23.365 1.00 0.00 H ATOM 127 N LEU A 38 36.187 9.477 24.405 1.00 36.53 N ATOM 128 CA LEU A 38 36.087 8.301 25.269 1.00 36.75 C ATOM 129 C LEU A 38 34.920 8.389 26.247 1.00 36.80 C ATOM 130 O LEU A 38 34.187 7.405 26.426 1.00 36.69 O ATOM 131 CB LEU A 38 37.407 7.993 25.994 1.00 36.86 C ATOM 132 CG LEU A 38 38.660 7.694 25.150 1.00 37.40 C ATOM 133 CD1 LEU A 38 39.852 7.369 26.051 1.00 37.01 C ATOM 134 CD2 LEU A 38 38.465 6.573 24.128 1.00 37.47 C ATOM 135 H LEU A 38 37.053 10.053 24.427 1.00 0.00 H ATOM 136 N HIS A 39 34.735 9.567 26.842 1.00 36.87 N ATOM 137 CA HIS A 39 33.616 9.823 27.741 1.00 37.63 C ATOM 138 C HIS A 39 32.272 9.740 27.031 1.00 37.53 C ATOM 139 O HIS A 39 31.308 9.250 27.609 1.00 37.14 O ATOM 140 CB HIS A 39 33.729 11.188 28.434 1.00 37.36 C ATOM 141 CG HIS A 39 34.789 11.250 29.489 1.00 39.00 C ATOM 142 ND1 HIS A 39 35.250 12.441 30.007 1.00 40.13 N ATOM 143 CD2 HIS A 39 35.502 10.274 30.101 1.00 39.91 C ATOM 144 CE1 HIS A 39 36.191 12.196 30.900 1.00 39.93 C ATOM 145 NE2 HIS A 39 36.365 10.889 30.974 1.00 40.80 N ATOM 146 H HIS A 39 35.414 10.333 26.658 1.00 0.00 H ATOM 147 N ALA A 40 32.207 10.226 25.789 1.00 37.28 N ATOM 148 CA ALA A 40 30.971 10.127 25.009 1.00 37.52 C ATOM 149 C ALA A 40 30.613 8.664 24.765 1.00 37.32 C ATOM 150 O ALA A 40 29.454 8.340 24.543 1.00 37.97 O ATOM 151 CB ALA A 40 31.077 10.902 23.676 1.00 37.24 C ATOM 152 H ALA A 40 33.044 10.680 25.370 1.00 0.00 H ATOM 153 N ALA A 41 31.614 7.793 24.835 1.00 37.37 N ATOM 154 CA ALA A 41 31.437 6.360 24.644 1.00 38.17 C ATOM 155 C ALA A 41 31.152 5.597 25.946 1.00 38.60 C ATOM 156 O ALA A 41 31.023 4.381 25.933 1.00 38.69 O ATOM 157 CB ALA A 41 32.655 5.775 23.956 1.00 37.79 C ATOM 158 H ALA A 41 32.569 8.152 25.036 1.00 0.00 H ATOM 159 N GLY A 42 31.064 6.312 27.063 1.00 39.73 N ATOM 160 CA GLY A 42 30.761 5.684 28.355 1.00 40.57 C ATOM 161 C GLY A 42 31.940 5.582 29.300 1.00 41.23 C ATOM 162 O GLY A 42 31.786 5.120 30.437 1.00 41.31 O ATOM 163 H GLY A 42 31.213 7.340 27.021 1.00 0.00 H ATOM 164 N ALA A 43 33.122 6.002 28.849 1.00 41.68 N ATOM 165 CA ALA A 43 34.313 5.908 29.694 1.00 42.51 C ATOM 166 C ALA A 43 34.226 6.864 30.878 1.00 43.20 C ATOM 167 O ALA A 43 33.544 7.894 30.821 1.00 42.59 O ATOM 168 CB ALA A 43 35.587 6.145 28.900 1.00 42.40 C ATOM 169 H ALA A 43 33.198 6.399 27.891 1.00 0.00 H ATOM 170 N GLN A 44 34.900 6.494 31.961 1.00 44.41 N ATOM 171 CA GLN A 44 34.955 7.337 33.154 1.00 45.80 C ATOM 172 C GLN A 44 36.395 7.502 33.586 1.00 46.04 C ATOM 173 O GLN A 44 37.216 6.605 33.395 1.00 46.29 O ATOM 174 CB GLN A 44 34.096 6.744 34.280 1.00 46.06 C ATOM 175 CG GLN A 44 32.587 6.811 33.986 1.00 48.54 C ATOM 176 CD GLN A 44 31.727 6.187 35.076 1.00 52.13 C ATOM 177 OE1 GLN A 44 32.237 5.646 36.064 1.00 54.21 O ATOM 178 NE2 GLN A 44 30.410 6.260 34.900 1.00 52.84 N ATOM 179 HE22 GLN A 44 30.023 6.724 34.054 1.00 0.00 H ATOM 180 HE21 GLN A 44 29.767 5.853 35.609 1.00 0.00 H ATOM 181 H GLN A 44 35.401 5.582 31.960 1.00 0.00 H ATOM 182 N GLY A 45 36.706 8.661 34.154 1.00 46.90 N ATOM 183 CA GLY A 45 38.064 8.951 34.593 1.00 47.76 C ATOM 184 C GLY A 45 38.872 9.469 33.423 1.00 48.58 C ATOM 185 O GLY A 45 38.309 9.861 32.391 1.00 48.49 O ATOM 186 H GLY A 45 35.964 9.377 34.288 1.00 0.00 H ATOM 187 N GLU A 46 40.192 9.484 33.576 1.00 49.11 N ATOM 188 CA GLU A 46 41.052 9.975 32.501 1.00 49.86 C ATOM 189 C GLU A 46 42.370 9.218 32.363 1.00 50.03 C ATOM 190 O GLU A 46 43.286 9.678 31.683 1.00 50.30 O ATOM 191 CB GLU A 46 41.270 11.488 32.618 1.00 50.15 C ATOM 192 CG GLU A 46 41.714 11.976 33.985 1.00 50.59 C ATOM 193 CD GLU A 46 41.814 13.479 34.038 1.00 50.08 C ATOM 194 OE1 GLU A 46 40.770 14.150 33.887 1.00 51.20 O ATOM 195 OE2 GLU A 46 42.934 13.991 34.231 1.00 50.06 O ATOM 196 H GLU A 46 40.615 9.145 34.464 1.00 0.00 H ATOM 197 N MET A 47 42.450 8.053 32.998 1.00 50.35 N ATOM 198 CA MET A 47 43.587 7.147 32.836 1.00 50.86 C ATOM 199 C MET A 47 43.092 5.788 32.367 1.00 50.18 C ATOM 200 O MET A 47 42.149 5.237 32.936 1.00 50.21 O ATOM 201 CB MET A 47 44.346 6.990 34.149 1.00 51.39 C ATOM 202 CG MET A 47 45.094 8.231 34.582 1.00 54.34 C ATOM 203 SD MET A 47 46.409 7.779 35.724 1.00 61.68 S ATOM 204 CE MET A 47 47.475 6.812 34.643 1.00 59.71 C ATOM 205 H MET A 47 41.675 7.775 33.634 1.00 0.00 H ATOM 206 N PHE A 48 43.727 5.246 31.334 1.00 49.64 N ATOM 207 CA PHE A 48 43.216 4.045 30.676 1.00 49.33 C ATOM 208 C PHE A 48 44.331 3.139 30.187 1.00 49.35 C ATOM 209 O PHE A 48 45.444 3.593 29.949 1.00 49.69 O ATOM 210 CB PHE A 48 42.329 4.433 29.480 1.00 48.78 C ATOM 211 CG PHE A 48 41.142 5.279 29.845 1.00 47.67 C ATOM 212 CD1 PHE A 48 39.965 4.691 30.305 1.00 47.02 C ATOM 213 CD2 PHE A 48 41.194 6.665 29.718 1.00 46.98 C ATOM 214 CE1 PHE A 48 38.861 5.469 30.639 1.00 46.51 C ATOM 215 CE2 PHE A 48 40.100 7.453 30.050 1.00 46.40 C ATOM 216 CZ PHE A 48 38.926 6.855 30.511 1.00 46.50 C ATOM 217 H PHE A 48 44.604 5.684 30.987 1.00 0.00 H ATOM 218 N THR A 49 44.029 1.854 30.038 1.00 49.23 N ATOM 219 CA THR A 49 44.920 0.948 29.323 1.00 49.30 C ATOM 220 C THR A 49 44.664 1.157 27.834 1.00 49.59 C ATOM 221 O THR A 49 43.602 1.668 27.455 1.00 49.88 O ATOM 222 CB THR A 49 44.651 -0.532 29.672 1.00 49.39 C ATOM 223 OG1 THR A 49 43.355 -0.910 29.199 1.00 48.88 O ATOM 224 CG2 THR A 49 44.737 -0.774 31.183 1.00 48.78 C ATOM 225 HG1 THR A 49 42.669 -0.340 29.629 1.00 0.00 H ATOM 226 H THR A 49 43.142 1.488 30.438 1.00 0.00 H ATOM 227 N VAL A 50 45.622 0.769 26.993 1.00 49.49 N ATOM 228 CA VAL A 50 45.456 0.897 25.543 1.00 49.29 C ATOM 229 C VAL A 50 44.236 0.096 25.063 1.00 49.09 C ATOM 230 O VAL A 50 43.471 0.569 24.223 1.00 48.79 O ATOM 231 CB VAL A 50 46.750 0.533 24.771 1.00 49.34 C ATOM 232 CG1 VAL A 50 46.482 0.390 23.277 1.00 48.89 C ATOM 233 CG2 VAL A 50 47.812 1.611 25.002 1.00 49.74 C ATOM 234 H VAL A 50 46.503 0.368 27.373 1.00 0.00 H ATOM 235 N LYS A 51 44.039 -1.091 25.635 1.00 49.02 N ATOM 236 CA LYS A 51 42.874 -1.917 25.308 1.00 49.01 C ATOM 237 C LYS A 51 41.544 -1.263 25.695 1.00 48.61 C ATOM 238 O LYS A 51 40.560 -1.396 24.967 1.00 48.58 O ATOM 239 CB LYS A 51 43.006 -3.321 25.897 1.00 49.22 C ATOM 240 CG LYS A 51 44.045 -4.159 25.152 1.00 50.78 C ATOM 241 CD LYS A 51 44.010 -5.620 25.549 1.00 52.67 C ATOM 242 CE LYS A 51 45.038 -6.414 24.751 1.00 53.32 C ATOM 243 NZ LYS A 51 45.184 -7.793 25.293 1.00 54.48 N ATOM 244 HZ1 LYS A 51 45.496 -7.743 26.284 1.00 0.00 H ATOM 245 HZ2 LYS A 51 44.268 -8.284 25.240 1.00 0.00 H ATOM 246 HZ3 LYS A 51 45.889 -8.312 24.732 1.00 0.00 H ATOM 247 H LYS A 51 44.729 -1.440 26.331 1.00 0.00 H ATOM 248 N GLU A 52 41.521 -0.548 26.820 1.00 47.96 N ATOM 249 CA GLU A 52 40.351 0.246 27.196 1.00 47.55 C ATOM 250 C GLU A 52 40.061 1.311 26.148 1.00 46.39 C ATOM 251 O GLU A 52 38.918 1.478 25.727 1.00 46.25 O ATOM 252 CB GLU A 52 40.557 0.930 28.541 1.00 47.75 C ATOM 253 CG GLU A 52 40.210 0.097 29.746 1.00 50.18 C ATOM 254 CD GLU A 52 40.621 0.789 31.032 1.00 52.48 C ATOM 255 OE1 GLU A 52 39.736 1.103 31.858 1.00 53.64 O ATOM 256 OE2 GLU A 52 41.833 1.038 31.202 1.00 54.26 O ATOM 257 H GLU A 52 42.353 -0.555 27.444 1.00 0.00 H ATOM 258 N VAL A 53 41.104 2.030 25.740 1.00 45.44 N ATOM 259 CA VAL A 53 40.974 3.085 24.747 1.00 44.55 C ATOM 260 C VAL A 53 40.364 2.535 23.451 1.00 44.38 C ATOM 261 O VAL A 53 39.438 3.136 22.903 1.00 44.18 O ATOM 262 CB VAL A 53 42.323 3.791 24.472 1.00 44.58 C ATOM 263 CG1 VAL A 53 42.176 4.831 23.365 1.00 43.93 C ATOM 264 CG2 VAL A 53 42.840 4.457 25.738 1.00 44.24 C ATOM 265 H VAL A 53 42.042 1.831 26.144 1.00 0.00 H ATOM 266 N MET A 54 40.867 1.386 22.997 1.00 43.93 N ATOM 267 CA MET A 54 40.377 0.728 21.780 1.00 44.09 C ATOM 268 C MET A 54 38.948 0.218 21.927 1.00 43.64 C ATOM 269 O MET A 54 38.146 0.325 20.991 1.00 43.66 O ATOM 270 CB MET A 54 41.301 -0.424 21.353 1.00 44.44 C ATOM 271 CG MET A 54 42.736 -0.014 21.050 1.00 46.18 C ATOM 272 SD MET A 54 42.882 1.522 20.111 1.00 51.68 S ATOM 273 CE MET A 54 42.172 1.069 18.524 1.00 50.34 C ATOM 274 H MET A 54 41.640 0.937 23.528 1.00 0.00 H ATOM 275 N HIS A 55 38.631 -0.345 23.095 1.00 42.64 N ATOM 276 CA HIS A 55 37.261 -0.755 23.384 1.00 41.60 C ATOM 277 C HIS A 55 36.309 0.432 23.278 1.00 41.01 C ATOM 278 O HIS A 55 35.296 0.359 22.576 1.00 40.81 O ATOM 279 CB HIS A 55 37.140 -1.405 24.765 1.00 41.61 C ATOM 280 CG HIS A 55 35.725 -1.539 25.240 1.00 42.35 C ATOM 281 ND1 HIS A 55 34.881 -2.531 24.788 1.00 41.47 N ATOM 282 CD2 HIS A 55 35.000 -0.796 26.112 1.00 41.70 C ATOM 283 CE1 HIS A 55 33.700 -2.399 25.367 1.00 42.34 C ATOM 284 NE2 HIS A 55 33.746 -1.352 26.173 1.00 43.03 N ATOM 285 H HIS A 55 39.372 -0.494 23.810 1.00 0.00 H ATOM 286 N TYR A 56 36.639 1.525 23.968 1.00 39.99 N ATOM 287 CA TYR A 56 35.750 2.680 24.009 1.00 39.37 C ATOM 288 C TYR A 56 35.634 3.409 22.675 1.00 38.31 C ATOM 289 O TYR A 56 34.584 3.969 22.376 1.00 38.17 O ATOM 290 CB TYR A 56 36.122 3.643 25.137 1.00 39.52 C ATOM 291 CG TYR A 56 35.673 3.159 26.501 1.00 40.93 C ATOM 292 CD1 TYR A 56 34.316 3.106 26.836 1.00 41.83 C ATOM 293 CD2 TYR A 56 36.608 2.748 27.453 1.00 41.38 C ATOM 294 CE1 TYR A 56 33.903 2.651 28.091 1.00 43.08 C ATOM 295 CE2 TYR A 56 36.212 2.298 28.702 1.00 42.88 C ATOM 296 CZ TYR A 56 34.865 2.252 29.018 1.00 43.65 C ATOM 297 OH TYR A 56 34.491 1.803 30.263 1.00 45.85 O ATOM 298 HH TYR A 56 33.504 1.828 30.339 1.00 0.00 H ATOM 299 H TYR A 56 37.542 1.554 24.483 1.00 0.00 H ATOM 300 N LEU A 57 36.704 3.394 21.881 1.00 37.74 N ATOM 301 CA LEU A 57 36.664 3.966 20.530 1.00 37.15 C ATOM 302 C LEU A 57 35.693 3.186 19.637 1.00 36.55 C ATOM 303 O LEU A 57 34.917 3.781 18.899 1.00 36.69 O ATOM 304 CB LEU A 57 38.069 4.032 19.904 1.00 37.32 C ATOM 305 CG LEU A 57 38.967 5.184 20.388 1.00 37.42 C ATOM 306 CD1 LEU A 57 40.377 5.097 19.814 1.00 37.62 C ATOM 307 CD2 LEU A 57 38.350 6.525 20.060 1.00 38.29 C ATOM 308 H LEU A 57 37.587 2.967 22.226 1.00 0.00 H ATOM 309 N GLY A 58 35.741 1.861 19.714 1.00 36.10 N ATOM 310 CA GLY A 58 34.749 1.007 19.039 1.00 35.69 C ATOM 311 C GLY A 58 33.328 1.344 19.457 1.00 34.88 C ATOM 312 O GLY A 58 32.439 1.454 18.618 1.00 34.70 O ATOM 313 H GLY A 58 36.500 1.414 20.266 1.00 0.00 H ATOM 314 N GLN A 59 33.131 1.537 20.759 1.00 34.20 N ATOM 315 CA GLN A 59 31.830 1.901 21.298 1.00 34.04 C ATOM 316 C GLN A 59 31.392 3.285 20.834 1.00 32.99 C ATOM 317 O GLN A 59 30.226 3.481 20.537 1.00 32.70 O ATOM 318 CB GLN A 59 31.816 1.809 22.825 1.00 34.31 C ATOM 319 CG GLN A 59 31.839 0.383 23.354 1.00 37.56 C ATOM 320 CD GLN A 59 30.488 -0.317 23.250 1.00 41.29 C ATOM 321 OE1 GLN A 59 30.115 -0.844 22.193 1.00 43.63 O ATOM 322 NE2 GLN A 59 29.754 -0.334 24.353 1.00 41.60 N ATOM 323 HE22 GLN A 59 30.106 0.121 25.219 1.00 0.00 H ATOM 324 HE21 GLN A 59 28.826 -0.803 24.353 1.00 0.00 H ATOM 325 H GLN A 59 33.933 1.424 21.412 1.00 0.00 H ATOM 326 N TYR A 60 32.336 4.226 20.755 1.00 32.32 N ATOM 327 CA TYR A 60 32.074 5.553 20.214 1.00 31.79 C ATOM 328 C TYR A 60 31.524 5.474 18.795 1.00 31.77 C ATOM 329 O TYR A 60 30.532 6.126 18.450 1.00 31.55 O ATOM 330 CB TYR A 60 33.370 6.373 20.217 1.00 31.93 C ATOM 331 CG TYR A 60 33.201 7.787 19.732 1.00 31.45 C ATOM 332 CD1 TYR A 60 32.614 8.753 20.554 1.00 31.61 C ATOM 333 CD2 TYR A 60 33.660 8.177 18.463 1.00 31.35 C ATOM 334 CE1 TYR A 60 32.462 10.060 20.125 1.00 32.40 C ATOM 335 CE2 TYR A 60 33.509 9.495 18.017 1.00 30.55 C ATOM 336 CZ TYR A 60 32.911 10.426 18.852 1.00 31.96 C ATOM 337 OH TYR A 60 32.750 11.730 18.446 1.00 33.05 O ATOM 338 HH TYR A 60 32.190 11.754 17.630 1.00 0.00 H ATOM 339 H TYR A 60 33.294 4.003 21.092 1.00 0.00 H ATOM 340 N ILE A 61 32.193 4.686 17.963 1.00 31.61 N ATOM 341 CA ILE A 61 31.771 4.509 16.578 1.00 32.17 C ATOM 342 C ILE A 61 30.319 3.992 16.482 1.00 32.52 C ATOM 343 O ILE A 61 29.552 4.464 15.633 1.00 32.09 O ATOM 344 CB ILE A 61 32.770 3.612 15.809 1.00 31.84 C ATOM 345 CG1 ILE A 61 34.130 4.341 15.704 1.00 31.94 C ATOM 346 CG2 ILE A 61 32.205 3.245 14.425 1.00 32.47 C ATOM 347 CD1 ILE A 61 35.348 3.426 15.518 1.00 30.80 C ATOM 348 H ILE A 61 33.037 4.184 18.306 1.00 0.00 H ATOM 349 N MET A 62 29.960 3.055 17.366 1.00 32.78 N ATOM 350 CA MET A 62 28.580 2.550 17.481 1.00 34.33 C ATOM 351 C MET A 62 27.592 3.651 17.846 1.00 34.51 C ATOM 352 O MET A 62 26.592 3.832 17.157 1.00 34.31 O ATOM 353 CB MET A 62 28.450 1.455 18.553 1.00 34.49 C ATOM 354 CG MET A 62 29.544 0.405 18.589 1.00 37.67 C ATOM 355 SD MET A 62 29.094 -1.138 17.786 1.00 43.80 S ATOM 356 CE MET A 62 29.034 -0.616 16.106 1.00 36.47 C ATOM 357 H MET A 62 30.686 2.665 18.000 1.00 0.00 H ATOM 358 N VAL A 63 27.871 4.376 18.934 1.00 34.99 N ATOM 359 CA VAL A 63 26.903 5.357 19.467 1.00 35.67 C ATOM 360 C VAL A 63 26.677 6.514 18.498 1.00 35.48 C ATOM 361 O VAL A 63 25.558 7.001 18.345 1.00 35.33 O ATOM 362 CB VAL A 63 27.268 5.883 20.890 1.00 35.83 C ATOM 363 CG1 VAL A 63 27.507 4.715 21.850 1.00 37.05 C ATOM 364 CG2 VAL A 63 28.470 6.816 20.859 1.00 36.28 C ATOM 365 H VAL A 63 28.785 4.247 19.413 1.00 0.00 H ATOM 366 N LYS A 64 27.739 6.925 17.819 1.00 35.73 N ATOM 367 CA LYS A 64 27.637 7.999 16.846 1.00 36.16 C ATOM 368 C LYS A 64 27.243 7.480 15.453 1.00 35.99 C ATOM 369 O LYS A 64 27.091 8.266 14.519 1.00 36.20 O ATOM 370 CB LYS A 64 28.950 8.790 16.793 1.00 36.69 C ATOM 371 CG LYS A 64 29.414 9.364 18.157 1.00 38.32 C ATOM 372 CD LYS A 64 28.569 10.540 18.630 1.00 40.75 C ATOM 373 CE LYS A 64 28.866 11.823 17.848 1.00 44.55 C ATOM 374 NZ LYS A 64 30.199 12.451 18.142 1.00 45.03 N ATOM 375 HZ1 LYS A 64 30.250 12.698 19.151 1.00 0.00 H ATOM 376 HZ2 LYS A 64 30.957 11.778 17.910 1.00 0.00 H ATOM 377 HZ3 LYS A 64 30.310 13.311 17.568 1.00 0.00 H ATOM 378 H LYS A 64 28.660 6.471 17.986 1.00 0.00 H ATOM 379 N GLN A 65 27.083 6.164 15.318 1.00 35.43 N ATOM 380 CA GLN A 65 26.656 5.555 14.053 1.00 35.73 C ATOM 381 C GLN A 65 27.547 6.001 12.880 1.00 35.24 C ATOM 382 O GLN A 65 27.068 6.498 11.856 1.00 34.80 O ATOM 383 CB GLN A 65 25.158 5.852 13.785 1.00 35.42 C ATOM 384 CG GLN A 65 24.215 5.171 14.774 1.00 37.08 C ATOM 385 CD GLN A 65 24.117 3.674 14.526 1.00 39.70 C ATOM 386 OE1 GLN A 65 23.556 3.241 13.518 1.00 42.11 O ATOM 387 NE2 GLN A 65 24.676 2.877 15.432 1.00 39.61 N ATOM 388 HE22 GLN A 65 25.139 3.285 16.269 1.00 0.00 H ATOM 389 HE21 GLN A 65 24.650 1.845 15.304 1.00 0.00 H ATOM 390 H GLN A 65 27.267 5.548 16.136 1.00 0.00 H ATOM 391 N LEU A 66 28.852 5.824 13.046 1.00 35.36 N ATOM 392 CA LEU A 66 29.821 6.287 12.044 1.00 35.34 C ATOM 393 C LEU A 66 30.143 5.209 11.002 1.00 35.61 C ATOM 394 O LEU A 66 30.710 5.501 9.940 1.00 35.73 O ATOM 395 CB LEU A 66 31.099 6.795 12.720 1.00 34.84 C ATOM 396 CG LEU A 66 30.932 7.975 13.690 1.00 34.63 C ATOM 397 CD1 LEU A 66 32.278 8.432 14.254 1.00 34.40 C ATOM 398 CD2 LEU A 66 30.198 9.136 13.041 1.00 32.95 C ATOM 399 H LEU A 66 29.196 5.347 13.904 1.00 0.00 H ATOM 400 N TYR A 67 29.767 3.973 11.309 1.00 35.61 N ATOM 401 CA TYR A 67 30.013 2.849 10.415 1.00 36.68 C ATOM 402 C TYR A 67 28.915 2.711 9.352 1.00 37.41 C ATOM 403 O TYR A 67 27.784 3.163 9.546 1.00 37.02 O ATOM 404 CB TYR A 67 30.158 1.558 11.213 1.00 36.16 C ATOM 405 CG TYR A 67 28.895 1.089 11.913 1.00 36.20 C ATOM 406 CD1 TYR A 67 28.029 0.178 11.300 1.00 34.46 C ATOM 407 CD2 TYR A 67 28.575 1.542 13.193 1.00 36.30 C ATOM 408 CE1 TYR A 67 26.865 -0.263 11.951 1.00 35.05 C ATOM 409 CE2 TYR A 67 27.416 1.100 13.851 1.00 36.31 C ATOM 410 CZ TYR A 67 26.576 0.197 13.225 1.00 34.92 C ATOM 411 OH TYR A 67 25.447 -0.234 13.870 1.00 34.98 O ATOM 412 HH TYR A 67 24.960 -0.872 13.290 1.00 0.00 H ATOM 413 H TYR A 67 29.283 3.802 12.214 1.00 0.00 H ATOM 414 N ASP A 68 29.261 2.094 8.227 1.00 38.99 N ATOM 415 CA ASP A 68 28.300 1.850 7.155 1.00 40.70 C ATOM 416 C ASP A 68 27.592 0.539 7.474 1.00 41.45 C ATOM 417 O ASP A 68 28.244 -0.486 7.626 1.00 41.42 O ATOM 418 CB ASP A 68 29.041 1.754 5.814 1.00 41.27 C ATOM 419 CG ASP A 68 28.104 1.636 4.604 1.00 42.24 C ATOM 420 OD1 ASP A 68 26.881 1.431 4.753 1.00 44.70 O ATOM 421 OD2 ASP A 68 28.616 1.759 3.475 1.00 44.53 O ATOM 422 H ASP A 68 30.244 1.776 8.107 1.00 0.00 H ATOM 423 N GLN A 69 26.267 0.581 7.606 1.00 43.06 N ATOM 424 CA GLN A 69 25.473 -0.634 7.843 1.00 44.76 C ATOM 425 C GLN A 69 25.671 -1.661 6.733 1.00 45.77 C ATOM 426 O GLN A 69 25.680 -2.865 6.988 1.00 45.85 O ATOM 427 CB GLN A 69 23.986 -0.302 7.952 1.00 44.67 C ATOM 428 CG GLN A 69 23.529 0.158 9.320 1.00 45.18 C ATOM 429 CD GLN A 69 22.028 0.407 9.354 1.00 46.33 C ATOM 430 OE1 GLN A 69 21.539 1.332 8.719 1.00 47.13 O ATOM 431 NE2 GLN A 69 21.295 -0.420 10.095 1.00 45.35 N ATOM 432 HE22 GLN A 69 21.753 -1.193 10.619 1.00 0.00 H ATOM 433 HE21 GLN A 69 20.264 -0.293 10.151 1.00 0.00 H ATOM 434 H GLN A 69 25.781 1.498 7.540 1.00 0.00 H ATOM 435 N GLN A 70 25.835 -1.171 5.505 1.00 47.15 N ATOM 436 CA GLN A 70 26.018 -2.032 4.335 1.00 48.55 C ATOM 437 C GLN A 70 27.436 -2.587 4.200 1.00 49.01 C ATOM 438 O GLN A 70 27.620 -3.713 3.734 1.00 49.45 O ATOM 439 CB GLN A 70 25.585 -1.296 3.063 1.00 49.03 C ATOM 440 CG GLN A 70 24.102 -0.889 3.082 1.00 50.92 C ATOM 441 CD GLN A 70 23.172 -2.065 3.364 1.00 54.73 C ATOM 442 OE1 GLN A 70 22.581 -2.168 4.448 1.00 56.40 O ATOM 443 NE2 GLN A 70 23.053 -2.969 2.393 1.00 56.28 N ATOM 444 HE22 GLN A 70 23.568 -2.842 1.498 1.00 0.00 H ATOM 445 HE21 GLN A 70 22.445 -3.802 2.529 1.00 0.00 H ATOM 446 H GLN A 70 25.833 -0.139 5.373 1.00 0.00 H ATOM 447 N GLU A 71 28.431 -1.794 4.601 1.00 49.25 N ATOM 448 CA GLU A 71 29.826 -2.237 4.656 1.00 49.41 C ATOM 449 C GLU A 71 30.357 -1.944 6.053 1.00 49.05 C ATOM 450 O GLU A 71 30.998 -0.911 6.289 1.00 48.81 O ATOM 451 CB GLU A 71 30.689 -1.536 3.593 1.00 49.78 C ATOM 452 CG GLU A 71 30.236 -1.736 2.144 1.00 51.85 C ATOM 453 CD GLU A 71 30.198 -3.196 1.722 1.00 54.32 C ATOM 454 OE1 GLU A 71 29.224 -3.592 1.039 1.00 56.41 O ATOM 455 OE2 GLU A 71 31.131 -3.952 2.076 1.00 55.38 O ATOM 456 H GLU A 71 28.207 -0.820 4.887 1.00 0.00 H ATOM 457 N GLN A 72 30.089 -2.868 6.972 1.00 48.55 N ATOM 458 CA GLN A 72 30.285 -2.635 8.405 1.00 48.24 C ATOM 459 C GLN A 72 31.745 -2.523 8.828 1.00 47.63 C ATOM 460 O GLN A 72 32.032 -2.185 9.976 1.00 47.72 O ATOM 461 CB GLN A 72 29.544 -3.696 9.227 1.00 48.40 C ATOM 462 CG GLN A 72 28.068 -3.819 8.850 1.00 49.26 C ATOM 463 CD GLN A 72 27.226 -4.487 9.927 1.00 51.22 C ATOM 464 OE1 GLN A 72 27.742 -5.231 10.775 1.00 52.04 O ATOM 465 NE2 GLN A 72 25.925 -4.217 9.906 1.00 48.62 N ATOM 466 HE22 GLN A 72 25.536 -3.587 9.175 1.00 0.00 H ATOM 467 HE21 GLN A 72 25.295 -4.636 10.620 1.00 0.00 H ATOM 468 H GLN A 72 29.726 -3.792 6.661 1.00 0.00 H ATOM 469 N HIS A 73 32.659 -2.784 7.895 1.00 46.63 N ATOM 470 CA HIS A 73 34.087 -2.597 8.134 1.00 45.77 C ATOM 471 C HIS A 73 34.517 -1.146 7.879 1.00 44.73 C ATOM 472 O HIS A 73 35.585 -0.717 8.317 1.00 44.62 O ATOM 473 CB HIS A 73 34.912 -3.563 7.274 1.00 46.08 C ATOM 474 CG HIS A 73 34.707 -3.389 5.799 1.00 47.22 C ATOM 475 ND1 HIS A 73 35.594 -2.696 4.999 1.00 48.48 N ATOM 476 CD2 HIS A 73 33.721 -3.824 4.978 1.00 47.61 C ATOM 477 CE1 HIS A 73 35.163 -2.711 3.749 1.00 47.67 C ATOM 478 NE2 HIS A 73 34.028 -3.387 3.710 1.00 49.08 N ATOM 479 H HIS A 73 32.345 -3.132 6.967 1.00 0.00 H ATOM 480 N MET A 74 33.670 -0.398 7.181 1.00 43.69 N ATOM 481 CA MET A 74 33.954 0.985 6.825 1.00 42.88 C ATOM 482 C MET A 74 33.423 1.969 7.859 1.00 41.96 C ATOM 483 O MET A 74 32.267 1.876 8.276 1.00 41.65 O ATOM 484 CB MET A 74 33.351 1.309 5.451 1.00 43.05 C ATOM 485 CG MET A 74 34.089 0.653 4.294 1.00 44.67 C ATOM 486 SD MET A 74 35.844 1.094 4.268 1.00 47.35 S ATOM 487 CE MET A 74 35.752 2.865 3.990 1.00 45.34 C ATOM 488 H MET A 74 32.768 -0.817 6.877 1.00 0.00 H ATOM 489 N VAL A 75 34.270 2.918 8.249 1.00 40.92 N ATOM 490 CA VAL A 75 33.884 3.986 9.168 1.00 40.01 C ATOM 491 C VAL A 75 34.051 5.346 8.498 1.00 39.98 C ATOM 492 O VAL A 75 35.115 5.646 7.936 1.00 40.00 O ATOM 493 CB VAL A 75 34.705 3.936 10.485 1.00 40.20 C ATOM 494 CG1 VAL A 75 34.363 5.142 11.394 1.00 39.78 C ATOM 495 CG2 VAL A 75 34.472 2.609 11.220 1.00 39.13 C ATOM 496 H VAL A 75 35.244 2.899 7.886 1.00 0.00 H ATOM 497 N TYR A 76 33.001 6.161 8.560 1.00 39.29 N ATOM 498 CA TYR A 76 33.011 7.493 7.966 1.00 39.50 C ATOM 499 C TYR A 76 33.037 8.562 9.051 1.00 39.78 C ATOM 500 O TYR A 76 32.000 8.936 9.600 1.00 39.38 O ATOM 501 CB TYR A 76 31.820 7.668 7.015 1.00 39.21 C ATOM 502 CG TYR A 76 31.929 6.762 5.808 1.00 39.42 C ATOM 503 CD1 TYR A 76 31.215 5.567 5.739 1.00 38.33 C ATOM 504 CD2 TYR A 76 32.781 7.084 4.750 1.00 38.18 C ATOM 505 CE1 TYR A 76 31.325 4.723 4.623 1.00 39.21 C ATOM 506 CE2 TYR A 76 32.906 6.254 3.649 1.00 38.68 C ATOM 507 CZ TYR A 76 32.176 5.080 3.585 1.00 39.28 C ATOM 508 OH TYR A 76 32.309 4.262 2.488 1.00 38.97 O ATOM 509 HH TYR A 76 31.725 3.470 2.596 1.00 0.00 H ATOM 510 H TYR A 76 32.143 5.837 9.049 1.00 0.00 H ATOM 511 N CYS A 77 34.243 9.044 9.339 1.00 40.12 N ATOM 512 CA CYS A 77 34.507 9.884 10.501 1.00 41.05 C ATOM 513 C CYS A 77 34.702 11.365 10.172 1.00 41.42 C ATOM 514 O CYS A 77 34.833 12.190 11.084 1.00 41.44 O ATOM 515 CB CYS A 77 35.724 9.340 11.258 1.00 41.14 C ATOM 516 SG CYS A 77 37.142 8.984 10.176 1.00 42.65 S ATOM 517 H CYS A 77 35.034 8.811 8.706 1.00 0.00 H ATOM 518 N GLY A 78 34.702 11.712 8.880 1.00 41.66 N ATOM 519 CA GLY A 78 34.801 13.113 8.459 1.00 42.26 C ATOM 520 C GLY A 78 33.647 13.952 8.992 1.00 42.62 C ATOM 521 O GLY A 78 32.497 13.519 8.994 1.00 42.65 O ATOM 522 H GLY A 78 34.630 10.969 8.156 1.00 0.00 H ATOM 523 N GLY A 79 33.943 15.154 9.469 1.00 43.09 N ATOM 524 CA GLY A 79 32.903 15.962 10.128 1.00 43.58 C ATOM 525 C GLY A 79 32.578 15.571 11.572 1.00 43.76 C ATOM 526 O GLY A 79 31.798 16.258 12.243 1.00 44.35 O ATOM 527 H GLY A 79 34.910 15.526 9.378 1.00 0.00 H ATOM 528 N ASP A 80 33.165 14.478 12.054 1.00 43.24 N ATOM 529 CA ASP A 80 33.125 14.137 13.479 1.00 42.97 C ATOM 530 C ASP A 80 34.504 14.399 14.066 1.00 42.98 C ATOM 531 O ASP A 80 35.515 14.277 13.363 1.00 42.99 O ATOM 532 CB ASP A 80 32.714 12.668 13.691 1.00 42.99 C ATOM 533 CG ASP A 80 32.513 12.311 15.174 1.00 42.97 C ATOM 534 OD1 ASP A 80 31.366 12.371 15.645 1.00 42.60 O ATOM 535 OD2 ASP A 80 33.498 11.985 15.869 1.00 42.18 O ATOM 536 H ASP A 80 33.668 13.846 11.399 1.00 0.00 H ATOM 537 N LEU A 81 34.545 14.750 15.352 1.00 42.96 N ATOM 538 CA LEU A 81 35.803 15.037 16.051 1.00 42.57 C ATOM 539 C LEU A 81 36.855 13.947 15.857 1.00 42.44 C ATOM 540 O LEU A 81 38.047 14.245 15.808 1.00 42.52 O ATOM 541 CB LEU A 81 35.560 15.281 17.547 1.00 42.42 C ATOM 542 CG LEU A 81 36.779 15.648 18.410 1.00 43.14 C ATOM 543 CD1 LEU A 81 37.475 16.928 17.901 1.00 43.11 C ATOM 544 CD2 LEU A 81 36.398 15.782 19.886 1.00 42.51 C ATOM 545 H LEU A 81 33.652 14.823 15.879 1.00 0.00 H ATOM 546 N LEU A 82 36.409 12.694 15.739 1.00 42.10 N ATOM 547 CA LEU A 82 37.308 11.565 15.495 1.00 42.15 C ATOM 548 C LEU A 82 38.057 11.694 14.162 1.00 42.54 C ATOM 549 O LEU A 82 39.240 11.345 14.069 1.00 41.85 O ATOM 550 CB LEU A 82 36.539 10.231 15.550 1.00 41.82 C ATOM 551 CG LEU A 82 37.313 8.923 15.298 1.00 41.53 C ATOM 552 CD1 LEU A 82 38.399 8.687 16.346 1.00 40.38 C ATOM 553 CD2 LEU A 82 36.380 7.713 15.223 1.00 39.41 C ATOM 554 H LEU A 82 35.388 12.514 15.823 1.00 0.00 H ATOM 555 N GLY A 83 37.353 12.171 13.137 1.00 43.24 N ATOM 556 CA GLY A 83 37.949 12.396 11.823 1.00 44.60 C ATOM 557 C GLY A 83 39.022 13.467 11.879 1.00 45.48 C ATOM 558 O GLY A 83 40.084 13.320 11.273 1.00 45.31 O ATOM 559 H GLY A 83 36.346 12.390 13.277 1.00 0.00 H ATOM 560 N GLU A 84 38.739 14.531 12.628 1.00 46.55 N ATOM 561 CA GLU A 84 39.692 15.622 12.856 1.00 48.02 C ATOM 562 C GLU A 84 40.973 15.107 13.506 1.00 48.15 C ATOM 563 O GLU A 84 42.071 15.505 13.114 1.00 48.53 O ATOM 564 CB GLU A 84 39.056 16.725 13.712 1.00 48.29 C ATOM 565 CG GLU A 84 39.931 17.968 13.907 1.00 51.19 C ATOM 566 CD GLU A 84 39.248 19.061 14.723 1.00 55.43 C ATOM 567 OE1 GLU A 84 37.998 19.177 14.674 1.00 56.94 O ATOM 568 OE2 GLU A 84 39.969 19.818 15.413 1.00 57.88 O ATOM 569 H GLU A 84 37.800 14.591 13.071 1.00 0.00 H ATOM 570 N LEU A 85 40.828 14.202 14.475 1.00 48.27 N ATOM 571 CA LEU A 85 41.976 13.617 15.164 1.00 48.47 C ATOM 572 C LEU A 85 42.756 12.655 14.279 1.00 48.40 C ATOM 573 O LEU A 85 43.976 12.550 14.398 1.00 48.77 O ATOM 574 CB LEU A 85 41.547 12.899 16.453 1.00 48.62 C ATOM 575 CG LEU A 85 41.036 13.734 17.629 1.00 49.03 C ATOM 576 CD1 LEU A 85 40.801 12.835 18.834 1.00 49.80 C ATOM 577 CD2 LEU A 85 42.008 14.850 17.982 1.00 49.92 C ATOM 578 H LEU A 85 39.870 13.904 14.748 1.00 0.00 H ATOM 579 N LEU A 86 42.057 11.946 13.399 1.00 48.26 N ATOM 580 CA LEU A 86 42.717 11.000 12.505 1.00 48.23 C ATOM 581 C LEU A 86 43.312 11.699 11.292 1.00 48.16 C ATOM 582 O LEU A 86 44.264 11.201 10.689 1.00 48.35 O ATOM 583 CB LEU A 86 41.749 9.902 12.054 1.00 48.09 C ATOM 584 CG LEU A 86 41.390 8.809 13.066 1.00 48.81 C ATOM 585 CD1 LEU A 86 40.125 8.085 12.637 1.00 48.95 C ATOM 586 CD2 LEU A 86 42.539 7.826 13.233 1.00 49.02 C ATOM 587 H LEU A 86 41.025 12.067 13.347 1.00 0.00 H ATOM 588 N GLY A 87 42.752 12.853 10.944 1.00 48.23 N ATOM 589 CA GLY A 87 43.083 13.523 9.689 1.00 48.27 C ATOM 590 C GLY A 87 42.591 12.695 8.516 1.00 48.38 C ATOM 591 O GLY A 87 43.312 12.513 7.537 1.00 48.46 O ATOM 592 H GLY A 87 42.059 13.291 11.583 1.00 0.00 H ATOM 593 N ARG A 88 41.364 12.182 8.631 1.00 48.20 N ATOM 594 CA ARG A 88 40.768 11.312 7.616 1.00 48.13 C ATOM 595 C ARG A 88 39.251 11.478 7.517 1.00 47.60 C ATOM 596 O ARG A 88 38.577 11.808 8.499 1.00 47.36 O ATOM 597 CB ARG A 88 41.078 9.843 7.914 1.00 48.55 C ATOM 598 CG ARG A 88 42.514 9.421 7.653 1.00 50.48 C ATOM 599 CD ARG A 88 42.650 7.926 7.749 1.00 54.06 C ATOM 600 NE ARG A 88 42.127 7.255 6.558 1.00 56.51 N ATOM 601 CZ ARG A 88 42.818 6.396 5.814 1.00 57.97 C ATOM 602 NH1 ARG A 88 44.069 6.082 6.136 1.00 59.05 N ATOM 603 NH2 ARG A 88 42.258 5.843 4.746 1.00 58.81 N ATOM 604 HE ARG A 88 41.149 7.464 6.274 1.00 0.00 H ATOM 605 HH12 ARG A 88 44.604 5.410 5.550 1.00 0.00 H ATOM 606 HH11 ARG A 88 44.513 6.509 6.974 1.00 0.00 H ATOM 607 HH22 ARG A 88 42.799 5.171 4.164 1.00 0.00 H ATOM 608 HH21 ARG A 88 41.278 6.081 4.490 1.00 0.00 H ATOM 609 H ARG A 88 40.807 12.411 9.479 1.00 0.00 H ATOM 610 N GLN A 89 38.732 11.224 6.320 1.00 46.84 N ATOM 611 CA GLN A 89 37.298 11.195 6.062 1.00 46.33 C ATOM 612 C GLN A 89 36.738 9.829 6.410 1.00 45.44 C ATOM 613 O GLN A 89 35.606 9.720 6.850 1.00 45.21 O ATOM 614 CB GLN A 89 37.015 11.500 4.587 1.00 46.39 C ATOM 615 CG GLN A 89 37.438 12.899 4.139 1.00 47.53 C ATOM 616 CD GLN A 89 36.321 13.911 4.266 1.00 50.33 C ATOM 617 OE1 GLN A 89 35.696 14.047 5.326 1.00 51.28 O ATOM 618 NE2 GLN A 89 36.056 14.632 3.178 1.00 50.62 N ATOM 619 HE22 GLN A 89 36.607 14.484 2.309 1.00 0.00 H ATOM 620 HE21 GLN A 89 35.298 15.343 3.198 1.00 0.00 H ATOM 621 H GLN A 89 39.381 11.037 5.529 1.00 0.00 H ATOM 622 N SER A 90 37.549 8.793 6.210 1.00 44.84 N ATOM 623 CA SER A 90 37.113 7.417 6.367 1.00 44.46 C ATOM 624 C SER A 90 38.282 6.491 6.640 1.00 44.21 C ATOM 625 O SER A 90 39.441 6.855 6.424 1.00 44.27 O ATOM 626 CB SER A 90 36.380 6.944 5.104 1.00 44.70 C ATOM 627 OG SER A 90 37.281 6.721 4.030 1.00 44.71 O ATOM 628 HG SER A 90 37.937 6.027 4.290 1.00 0.00 H ATOM 629 H SER A 90 38.534 8.976 5.930 1.00 0.00 H ATOM 630 N PHE A 91 37.964 5.291 7.113 1.00 43.96 N ATOM 631 CA PHE A 91 38.934 4.219 7.255 1.00 44.23 C ATOM 632 C PHE A 91 38.228 2.882 7.320 1.00 44.67 C ATOM 633 O PHE A 91 37.034 2.811 7.610 1.00 44.66 O ATOM 634 CB PHE A 91 39.845 4.419 8.482 1.00 44.32 C ATOM 635 CG PHE A 91 39.124 4.352 9.815 1.00 44.56 C ATOM 636 CD1 PHE A 91 38.948 3.131 10.469 1.00 44.67 C ATOM 637 CD2 PHE A 91 38.657 5.509 10.429 1.00 43.53 C ATOM 638 CE1 PHE A 91 38.299 3.063 11.705 1.00 44.16 C ATOM 639 CE2 PHE A 91 38.004 5.452 11.662 1.00 43.33 C ATOM 640 CZ PHE A 91 37.827 4.224 12.300 1.00 43.65 C ATOM 641 H PHE A 91 36.979 5.111 7.394 1.00 0.00 H ATOM 642 N SER A 92 38.974 1.825 7.032 1.00 45.38 N ATOM 643 CA SER A 92 38.498 0.472 7.201 1.00 46.29 C ATOM 644 C SER A 92 39.081 -0.088 8.492 1.00 47.37 C ATOM 645 O SER A 92 40.259 0.128 8.788 1.00 47.51 O ATOM 646 CB SER A 92 38.916 -0.395 6.011 1.00 45.95 C ATOM 647 OG SER A 92 38.782 -1.773 6.320 1.00 45.40 O ATOM 648 HG SER A 92 39.057 -2.314 5.538 1.00 0.00 H ATOM 649 H SER A 92 39.938 1.975 6.671 1.00 0.00 H ATOM 650 N VAL A 93 38.263 -0.820 9.245 1.00 48.57 N ATOM 651 CA VAL A 93 38.713 -1.455 10.487 1.00 50.35 C ATOM 652 C VAL A 93 39.678 -2.620 10.232 1.00 51.98 C ATOM 653 O VAL A 93 40.299 -3.131 11.157 1.00 52.09 O ATOM 654 CB VAL A 93 37.529 -1.910 11.380 1.00 50.05 C ATOM 655 CG1 VAL A 93 36.630 -0.729 11.715 1.00 49.88 C ATOM 656 CG2 VAL A 93 36.727 -3.007 10.707 1.00 49.79 C ATOM 657 H VAL A 93 37.276 -0.945 8.943 1.00 0.00 H ATOM 658 N LYS A 94 39.798 -3.030 8.974 1.00 54.36 N ATOM 659 CA LYS A 94 40.811 -4.006 8.575 1.00 56.62 C ATOM 660 C LYS A 94 42.185 -3.345 8.484 1.00 58.02 C ATOM 661 O LYS A 94 43.210 -4.021 8.590 1.00 58.55 O ATOM 662 CB LYS A 94 40.454 -4.638 7.230 1.00 56.68 C ATOM 663 CG LYS A 94 38.978 -4.960 7.051 1.00 57.59 C ATOM 664 CD LYS A 94 38.609 -6.329 7.600 1.00 59.05 C ATOM 665 CE LYS A 94 37.247 -6.771 7.077 1.00 59.41 C ATOM 666 NZ LYS A 94 37.174 -6.703 5.581 1.00 61.09 N ATOM 667 HZ1 LYS A 94 37.341 -5.724 5.271 1.00 0.00 H ATOM 668 HZ2 LYS A 94 37.899 -7.326 5.171 1.00 0.00 H ATOM 669 HZ3 LYS A 94 36.232 -7.012 5.267 1.00 0.00 H ATOM 670 H LYS A 94 39.154 -2.646 8.253 1.00 0.00 H ATOM 671 N ASP A 95 42.197 -2.028 8.281 1.00 59.76 N ATOM 672 CA ASP A 95 43.433 -1.246 8.180 1.00 61.36 C ATOM 673 C ASP A 95 43.603 -0.323 9.385 1.00 62.17 C ATOM 674 O ASP A 95 43.205 0.845 9.328 1.00 62.55 O ATOM 675 CB ASP A 95 43.431 -0.398 6.902 1.00 61.60 C ATOM 676 CG ASP A 95 43.329 -1.230 5.636 1.00 63.22 C ATOM 677 OD1 ASP A 95 43.200 -2.472 5.727 1.00 65.12 O ATOM 678 OD2 ASP A 95 43.378 -0.632 4.535 1.00 65.31 O ATOM 679 H ASP A 95 41.287 -1.532 8.190 1.00 0.00 H ATOM 680 N PRO A 96 44.214 -0.830 10.472 1.00 63.02 N ATOM 681 CA PRO A 96 44.340 -0.084 11.727 1.00 63.70 C ATOM 682 C PRO A 96 45.496 0.928 11.762 1.00 64.46 C ATOM 683 O PRO A 96 45.636 1.667 12.743 1.00 64.43 O ATOM 684 CB PRO A 96 44.598 -1.191 12.746 1.00 63.66 C ATOM 685 CG PRO A 96 45.358 -2.214 11.982 1.00 63.40 C ATOM 686 CD PRO A 96 44.843 -2.161 10.568 1.00 63.08 C ATOM 687 N SER A 97 46.306 0.952 10.702 1.00 65.21 N ATOM 688 CA SER A 97 47.510 1.787 10.630 1.00 65.72 C ATOM 689 C SER A 97 47.295 3.266 11.007 1.00 65.84 C ATOM 690 O SER A 97 47.990 3.772 11.891 1.00 65.96 O ATOM 691 CB SER A 97 48.175 1.654 9.251 1.00 65.88 C ATOM 692 OG SER A 97 49.517 2.125 9.274 1.00 67.03 O ATOM 693 HG SER A 97 49.916 2.026 8.373 1.00 0.00 H ATOM 694 H SER A 97 46.072 0.349 9.887 1.00 0.00 H ATOM 695 N PRO A 98 46.328 3.959 10.365 1.00 65.99 N ATOM 696 CA PRO A 98 46.133 5.369 10.732 1.00 66.12 C ATOM 697 C PRO A 98 45.659 5.571 12.178 1.00 66.28 C ATOM 698 O PRO A 98 45.912 6.627 12.766 1.00 66.10 O ATOM 699 CB PRO A 98 45.056 5.845 9.751 1.00 66.20 C ATOM 700 CG PRO A 98 44.350 4.604 9.325 1.00 66.13 C ATOM 701 CD PRO A 98 45.403 3.545 9.294 1.00 65.95 C ATOM 702 N LEU A 99 44.988 4.560 12.731 1.00 66.29 N ATOM 703 CA LEU A 99 44.456 4.614 14.090 1.00 66.51 C ATOM 704 C LEU A 99 45.531 4.618 15.168 1.00 66.71 C ATOM 705 O LEU A 99 45.477 5.423 16.098 1.00 66.49 O ATOM 706 CB LEU A 99 43.473 3.466 14.334 1.00 66.22 C ATOM 707 CG LEU A 99 41.986 3.777 14.152 1.00 66.61 C ATOM 708 CD1 LEU A 99 41.555 4.907 15.097 1.00 66.31 C ATOM 709 CD2 LEU A 99 41.635 4.106 12.701 1.00 66.18 C ATOM 710 H LEU A 99 44.837 3.697 12.171 1.00 0.00 H ATOM 711 N TYR A 100 46.503 3.720 15.041 1.00 67.06 N ATOM 712 CA TYR A 100 47.576 3.618 16.024 1.00 67.55 C ATOM 713 C TYR A 100 48.538 4.801 15.975 1.00 67.51 C ATOM 714 O TYR A 100 49.128 5.164 16.992 1.00 67.58 O ATOM 715 CB TYR A 100 48.314 2.286 15.882 1.00 67.85 C ATOM 716 CG TYR A 100 47.512 1.109 16.401 1.00 68.62 C ATOM 717 CD1 TYR A 100 47.476 0.813 17.766 1.00 69.70 C ATOM 718 CD2 TYR A 100 46.782 0.302 15.533 1.00 69.47 C ATOM 719 CE1 TYR A 100 46.738 -0.263 18.253 1.00 70.12 C ATOM 720 CE2 TYR A 100 46.039 -0.778 16.008 1.00 70.29 C ATOM 721 CZ TYR A 100 46.022 -1.056 17.369 1.00 70.54 C ATOM 722 OH TYR A 100 45.291 -2.126 17.843 1.00 70.54 O ATOM 723 HH TYR A 100 45.388 -2.180 18.827 1.00 0.00 H ATOM 724 H TYR A 100 46.498 3.077 14.224 1.00 0.00 H ATOM 725 N ASP A 101 48.672 5.413 14.801 1.00 67.53 N ATOM 726 CA ASP A 101 49.474 6.627 14.647 1.00 67.63 C ATOM 727 C ASP A 101 48.828 7.822 15.361 1.00 67.49 C ATOM 728 O ASP A 101 49.525 8.633 15.977 1.00 67.35 O ATOM 729 CB ASP A 101 49.701 6.940 13.165 1.00 67.85 C ATOM 730 CG ASP A 101 50.401 5.802 12.416 1.00 68.80 C ATOM 731 OD1 ASP A 101 50.861 4.830 13.066 1.00 69.36 O ATOM 732 OD2 ASP A 101 50.491 5.884 11.169 1.00 69.59 O ATOM 733 H ASP A 101 48.192 5.016 13.968 1.00 0.00 H ATOM 734 N MET A 102 47.499 7.913 15.273 1.00 67.16 N ATOM 735 CA MET A 102 46.712 8.931 15.975 1.00 66.95 C ATOM 736 C MET A 102 46.839 8.771 17.489 1.00 67.15 C ATOM 737 O MET A 102 46.967 9.759 18.215 1.00 66.93 O ATOM 738 CB MET A 102 45.236 8.848 15.549 1.00 66.80 C ATOM 739 CG MET A 102 44.265 9.783 16.287 1.00 66.03 C ATOM 740 SD MET A 102 43.683 9.172 17.897 1.00 64.82 S ATOM 741 CE MET A 102 42.603 7.827 17.402 1.00 65.04 C ATOM 742 H MET A 102 46.996 7.226 14.676 1.00 0.00 H ATOM 743 N LEU A 103 46.794 7.524 17.953 1.00 67.39 N ATOM 744 CA LEU A 103 46.913 7.222 19.376 1.00 67.84 C ATOM 745 C LEU A 103 48.287 7.585 19.925 1.00 68.24 C ATOM 746 O LEU A 103 48.401 8.012 21.069 1.00 68.26 O ATOM 747 CB LEU A 103 46.609 5.751 19.645 1.00 67.59 C ATOM 748 CG LEU A 103 45.160 5.295 19.460 1.00 67.66 C ATOM 749 CD1 LEU A 103 45.090 3.800 19.668 1.00 67.12 C ATOM 750 CD2 LEU A 103 44.192 6.025 20.395 1.00 67.45 C ATOM 751 H LEU A 103 46.670 6.740 17.280 1.00 0.00 H ATOM 752 N ARG A 104 49.322 7.421 19.104 1.00 68.81 N ATOM 753 CA ARG A 104 50.669 7.864 19.460 1.00 69.28 C ATOM 754 C ARG A 104 50.696 9.366 19.739 1.00 69.47 C ATOM 755 O ARG A 104 51.305 9.810 20.716 1.00 69.73 O ATOM 756 CB ARG A 104 51.665 7.505 18.356 1.00 69.41 C ATOM 757 CG ARG A 104 52.250 6.109 18.482 1.00 70.19 C ATOM 758 CD ARG A 104 52.501 5.491 17.117 1.00 71.97 C ATOM 759 NE ARG A 104 53.352 4.303 17.198 1.00 73.21 N ATOM 760 CZ ARG A 104 53.198 3.206 16.457 1.00 73.88 C ATOM 761 NH1 ARG A 104 52.204 3.115 15.577 1.00 73.72 N ATOM 762 NH2 ARG A 104 54.037 2.187 16.608 1.00 74.47 N ATOM 763 HE ARG A 104 54.134 4.316 17.884 1.00 0.00 H ATOM 764 HH12 ARG A 104 52.094 2.254 15.004 1.00 0.00 H ATOM 765 HH11 ARG A 104 51.537 3.905 15.462 1.00 0.00 H ATOM 766 HH22 ARG A 104 53.921 1.329 16.032 1.00 0.00 H ATOM 767 HH21 ARG A 104 54.809 2.248 17.302 1.00 0.00 H ATOM 768 H ARG A 104 49.168 6.964 18.182 1.00 0.00 H ATOM 769 N LYS A 105 50.011 10.134 18.893 1.00 69.46 N ATOM 770 CA LYS A 105 49.989 11.595 18.987 1.00 69.53 C ATOM 771 C LYS A 105 48.937 12.119 19.966 1.00 69.48 C ATOM 772 O LYS A 105 48.754 13.330 20.083 1.00 69.46 O ATOM 773 CB LYS A 105 49.750 12.216 17.603 1.00 69.60 C ATOM 774 CG LYS A 105 50.809 11.882 16.566 1.00 70.11 C ATOM 775 CD LYS A 105 50.261 12.018 15.155 1.00 71.29 C ATOM 776 CE LYS A 105 51.253 11.479 14.126 1.00 72.18 C ATOM 777 NZ LYS A 105 50.678 11.427 12.749 1.00 72.46 N ATOM 778 HZ1 LYS A 105 49.844 10.806 12.746 1.00 0.00 H ATOM 779 HZ2 LYS A 105 50.399 12.385 12.455 1.00 0.00 H ATOM 780 HZ3 LYS A 105 51.392 11.054 12.091 1.00 0.00 H ATOM 781 H LYS A 105 49.468 9.676 18.133 1.00 0.00 H ATOM 782 N ASN A 106 48.246 11.215 20.658 1.00 69.49 N ATOM 783 CA ASN A 106 47.160 11.604 21.562 1.00 69.44 C ATOM 784 C ASN A 106 47.139 10.889 22.911 1.00 69.58 C ATOM 785 O ASN A 106 46.385 11.276 23.800 1.00 69.60 O ATOM 786 CB ASN A 106 45.807 11.456 20.863 1.00 69.32 C ATOM 787 CG ASN A 106 45.591 12.505 19.799 1.00 69.08 C ATOM 788 OD1 ASN A 106 45.408 13.681 20.101 1.00 69.41 O ATOM 789 ND2 ASN A 106 45.614 12.085 18.543 1.00 68.76 N ATOM 790 HD22 ASN A 106 45.772 11.079 18.334 1.00 0.00 H ATOM 791 HD21 ASN A 106 45.474 12.762 17.766 1.00 0.00 H ATOM 792 H ASN A 106 48.483 10.208 20.554 1.00 0.00 H ATOM 793 N LEU A 107 47.957 9.847 23.052 1.00 69.82 N ATOM 794 CA LEU A 107 48.090 9.125 24.316 1.00 70.15 C ATOM 795 C LEU A 107 49.452 9.385 24.943 1.00 70.50 C ATOM 796 O LEU A 107 50.489 9.075 24.350 1.00 70.56 O ATOM 797 CB LEU A 107 47.885 7.616 24.129 1.00 70.00 C ATOM 798 CG LEU A 107 46.517 7.106 23.660 1.00 70.17 C ATOM 799 CD1 LEU A 107 46.558 5.604 23.434 1.00 69.79 C ATOM 800 CD2 LEU A 107 45.415 7.472 24.653 1.00 70.49 C ATOM 801 H LEU A 107 48.520 9.537 22.235 1.00 0.00 H ATOM 802 N VAL A 108 49.438 9.964 26.139 1.00 70.87 N ATOM 803 CA VAL A 108 50.658 10.203 26.906 1.00 71.16 C ATOM 804 C VAL A 108 50.821 9.073 27.924 1.00 71.40 C ATOM 805 O VAL A 108 49.938 8.847 28.755 1.00 71.33 O ATOM 806 CB VAL A 108 50.627 11.578 27.626 1.00 71.09 C ATOM 807 CG1 VAL A 108 51.969 11.874 28.289 1.00 71.11 C ATOM 808 CG2 VAL A 108 50.257 12.692 26.650 1.00 70.95 C ATOM 809 H VAL A 108 48.526 10.257 26.543 1.00 0.00 H ATOM 810 N THR A 109 51.942 8.356 27.838 1.00 71.76 N ATOM 811 CA THR A 109 52.260 7.294 28.798 1.00 72.05 C ATOM 812 C THR A 109 53.238 7.779 29.869 1.00 72.16 C ATOM 813 O THR A 109 52.862 8.537 30.768 1.00 72.44 O ATOM 814 CB THR A 109 52.805 6.010 28.109 1.00 72.17 C ATOM 815 OG1 THR A 109 53.236 5.071 29.105 1.00 72.13 O ATOM 816 CG2 THR A 109 53.975 6.329 27.175 1.00 72.23 C ATOM 817 HG1 THR A 109 53.582 4.256 28.661 1.00 0.00 H ATOM 818 H THR A 109 52.611 8.556 27.067 1.00 0.00 H TER 819 THR A 109 HETATM 820 O HOH 1 31.200 1.957 2.414 1.00 41.82 O HETATM 821 O HOH 2 25.430 2.801 3.149 1.00 64.90 O HETATM 822 O HOH 3 32.232 13.868 25.864 1.00 53.14 O HETATM 823 O HOH 4 35.154 10.737 34.324 1.00 52.53 O HETATM 824 O HOH 5 29.303 12.886 14.152 1.00 40.70 O HETATM 825 O HOH 6 22.041 1.141 13.288 1.00 46.69 O HETATM 826 O HOH 7 27.058 10.881 14.600 1.00 52.66 O HETATM 827 O HOH 8 51.401 7.213 32.547 1.00 68.87 O HETATM 828 O HOH 9 28.500 12.846 22.069 1.00 60.83 O HETATM 829 O HOH 10 27.298 9.893 24.197 1.00 53.70 O HETATM 830 O HOH 11 31.460 11.440 10.408 1.00 39.32 O HETATM 831 O HOH 12 18.905 1.857 8.914 1.00 55.84 O HETATM 832 O HOH 13 38.724 4.563 3.287 1.00 59.84 O HETATM 833 O HOH 14 26.160 3.315 11.703 1.00 36.50 O HETATM 834 O HOH 15 25.695 8.820 11.549 1.00 62.03 O HETATM 835 O HOH 16 31.829 1.151 30.256 1.00 53.13 O HETATM 836 O HOH 17 34.252 -1.808 21.241 1.00 42.85 O HETATM 837 O HOH 18 34.139 -5.681 12.191 1.00 53.09 O HETATM 838 O HOH 19 27.502 -1.317 21.427 1.00 38.82 O HETATM 839 O HOH 20 21.207 3.732 10.069 1.00 68.09 O HETATM 840 O HOH 21 52.332 10.553 32.616 1.00 69.68 O HETATM 841 O HOH 22 24.747 2.931 7.620 1.00 52.86 O HETATM 842 O HOH 23 31.422 -0.643 27.646 1.00 67.94 O HETATM 843 O HOH 24 35.585 3.600 32.246 1.00 60.35 O HETATM 844 O HOH 25 31.940 15.622 16.736 1.00 57.30 O HETATM 845 O HOH 26 29.015 14.992 17.315 1.00 73.50 O HETATM 846 O HOH 27 44.939 16.544 20.732 1.00 66.39 O HETATM 847 O HOH 28 29.295 -5.700 6.363 1.00 57.71 O HETATM 848 O HOH 29 46.361 -2.585 27.098 1.00 61.84 O HETATM 849 O HOH 30 44.968 18.414 26.017 1.00 61.47 O HETATM 850 O HOH 31 24.822 4.771 10.054 1.00 49.04 O HETATM 851 O HOH 32 25.004 10.384 19.757 1.00 62.87 O HETATM 852 O HOH 33 45.683 15.386 12.217 1.00 61.98 O HETATM 853 O HOH 34 43.054 -5.112 16.886 1.00 73.77 O HETATM 854 O HOH 35 36.415 -6.748 11.342 1.00 62.41 O HETATM 855 O HOH 36 27.040 4.574 25.536 1.00 63.88 O HETATM 856 O HOH 37 29.136 12.423 11.436 1.00 48.93 O HETATM 857 O HOH 38 38.273 26.303 26.116 1.00 60.17 O HETATM 858 O HOH 39 39.434 25.884 23.474 1.00 64.71 O HETATM 859 O HOH 40 26.525 11.691 11.650 1.00 55.93 O HETATM 860 O HOH 41 38.046 -3.085 28.394 1.00 56.06 O HETATM 861 O HOH 42 50.429 2.919 21.237 1.00 72.88 O HETATM 862 C2 HUE A 43 38.507 1.622 16.351 1.00 0.03 C HETATM 863 C3 HUE A 43 38.230 1.033 17.587 1.00 -0.03 C HETATM 864 C5 HUE A 43 37.642 -0.228 17.548 1.00 0.07 C HETATM 865 N6 HUE A 43 37.284 -1.004 18.574 1.00 -0.26 N HETATM 866 C8 HUE A 43 36.751 -2.119 18.154 1.00 0.15 C HETATM 867 C49 HUE A 43 36.266 -3.162 19.061 1.00 0.23 C HETATM 868 O50 HUE A 43 36.609 -3.055 20.233 1.00 -0.39 O HETATM 869 N51 HUE A 43 35.485 -4.150 18.575 1.00 -0.28 N HETATM 870 C53 HUE A 43 34.949 -5.247 19.373 1.00 0.07 C HETATM 871 C56 HUE A 43 34.384 -6.289 18.372 1.00 -0.01 C HETATM 872 N59 HUE A 43 33.360 -5.672 17.479 1.00 0.24 N HETATM 873 C60 HUE A 43 33.179 -6.347 16.163 1.00 0.01 C HETATM 874 C63 HUE A 43 32.150 -5.625 15.246 1.00 0.01 C HETATM 875 N66 HUE A 43 30.899 -5.258 15.976 1.00 0.24 N HETATM 876 C67 HUE A 43 31.179 -4.591 17.270 1.00 0.01 C HETATM 877 C70 HUE A 43 32.058 -5.487 18.160 1.00 0.01 C HETATM 878 H32 HUE A 43 32.213 -5.006 19.137 1.00 0.09 H HETATM 879 H33 HUE A 43 31.570 -6.462 18.305 1.00 0.09 H HETATM 880 H30 HUE A 43 30.229 -4.389 17.786 1.00 0.09 H HETATM 881 H31 HUE A 43 31.703 -3.642 17.082 1.00 0.09 H HETATM 882 C73 HUE A 43 29.746 -4.563 15.312 1.00 -0.02 C HETATM 883 C75 HUE A 43 30.188 -3.809 14.020 1.00 -0.01 C HETATM 884 C78 HUE A 43 29.065 -2.844 13.542 1.00 -0.05 C HETATM 885 C81 HUE A 43 27.691 -3.560 13.382 1.00 -0.05 C HETATM 886 C84 HUE A 43 27.325 -4.480 14.583 1.00 -0.05 C HETATM 887 C87 HUE A 43 28.492 -5.430 14.973 1.00 -0.01 C HETATM 888 H43 HUE A 43 28.206 -6.028 15.851 1.00 0.03 H HETATM 889 H44 HUE A 43 28.721 -6.101 14.132 1.00 0.03 H HETATM 890 H41 HUE A 43 26.450 -5.088 14.310 1.00 0.03 H HETATM 891 H42 HUE A 43 27.077 -3.849 15.450 1.00 0.03 H HETATM 892 H39 HUE A 43 27.723 -4.175 12.470 1.00 0.03 H HETATM 893 H40 HUE A 43 26.909 -2.793 13.280 1.00 0.03 H HETATM 894 H37 HUE A 43 29.356 -2.418 12.570 1.00 0.03 H HETATM 895 H38 HUE A 43 28.957 -2.035 14.280 1.00 0.03 H HETATM 896 H35 HUE A 43 30.398 -4.542 13.227 1.00 0.03 H HETATM 897 H36 HUE A 43 31.098 -3.229 14.233 1.00 0.03 H HETATM 898 H34 HUE A 43 29.407 -3.804 16.032 1.00 0.09 H HETATM 899 H29 HUE A 43 30.515 -6.158 16.219 1.00 0.20 H HETATM 900 H27 HUE A 43 31.890 -6.293 14.412 1.00 0.09 H HETATM 901 H28 HUE A 43 32.611 -4.708 14.851 1.00 0.09 H HETATM 902 H9 HUE A 43 32.829 -7.375 16.341 1.00 0.09 H HETATM 903 H10 HUE A 43 34.150 -6.375 15.647 1.00 0.09 H HETATM 904 H26 HUE A 43 33.705 -4.748 17.269 1.00 0.20 H HETATM 905 H7 HUE A 43 33.921 -7.114 18.934 1.00 0.08 H HETATM 906 H8 HUE A 43 35.208 -6.681 17.758 1.00 0.08 H HETATM 907 H5 HUE A 43 35.746 -5.699 19.981 1.00 0.06 H HETATM 908 H6 HUE A 43 34.148 -4.881 20.032 1.00 0.06 H HETATM 909 H25 HUE A 43 35.258 -4.128 17.601 1.00 0.18 H HETATM 910 C9 HUE A 43 36.721 -2.146 16.802 1.00 0.04 C HETATM 911 C15 HUE A 43 36.292 -3.176 15.834 1.00 0.09 C HETATM 912 C20 HUE A 43 35.243 -3.145 14.978 1.00 0.03 C HETATM 913 C21 HUE A 43 34.125 -2.163 14.718 1.00 -0.03 C HETATM 914 C22 HUE A 43 33.643 -1.286 15.709 1.00 -0.06 C HETATM 915 C24 HUE A 43 32.592 -0.398 15.411 1.00 -0.07 C HETATM 916 C26 HUE A 43 32.030 -0.403 14.129 1.00 -0.07 C HETATM 917 C28 HUE A 43 32.507 -1.275 13.140 1.00 -0.07 C HETATM 918 C30 HUE A 43 33.551 -2.154 13.435 1.00 -0.06 C HETATM 919 H18 HUE A 43 33.920 -2.831 12.673 1.00 0.06 H HETATM 920 H17 HUE A 43 32.067 -1.267 12.149 1.00 0.06 H HETATM 921 H16 HUE A 43 31.216 0.275 13.898 1.00 0.06 H HETATM 922 H15 HUE A 43 32.221 0.284 16.168 1.00 0.06 H HETATM 923 H14 HUE A 43 34.081 -1.295 16.701 1.00 0.06 H HETATM 924 N19 HUE A 43 35.373 -4.391 14.290 1.00 -0.32 N HETATM 925 C17 HUE A 43 36.377 -5.005 14.710 1.00 0.10 C HETATM 926 N16 HUE A 43 36.961 -4.316 15.649 1.00 -0.23 N HETATM 927 C32 HUE A 43 38.197 -4.734 16.343 1.00 0.10 C HETATM 928 C34 HUE A 43 38.602 -6.211 16.062 1.00 -0.02 C HETATM 929 H21 HUE A 43 39.526 -6.448 16.609 1.00 0.03 H HETATM 930 H22 HUE A 43 38.770 -6.346 14.983 1.00 0.03 H HETATM 931 H23 HUE A 43 37.796 -6.882 16.395 1.00 0.03 H HETATM 932 C38 HUE A 43 39.252 -3.668 16.016 1.00 -0.01 C HETATM 933 C46 HUE A 43 39.869 -3.017 17.094 1.00 -0.06 C HETATM 934 C44 HUE A 43 40.817 -2.019 16.854 1.00 -0.05 C HETATM 935 C43 HUE A 43 41.145 -1.679 15.538 1.00 0.03 C HETATM 936 C41 HUE A 43 40.531 -2.318 14.456 1.00 -0.05 C HETATM 937 C39 HUE A 43 39.579 -3.307 14.699 1.00 -0.06 C HETATM 938 H24 HUE A 43 39.089 -3.800 13.867 1.00 0.06 H HETATM 939 H2 HUE A 43 40.792 -2.047 13.440 1.00 0.06 H HETATM 940 CL2 HUE A 43 42.334 -0.438 15.254 1.00 -0.08 CL HETATM 941 H3 HUE A 43 41.296 -1.511 17.683 1.00 0.06 H HETATM 942 H4 HUE A 43 39.611 -3.288 18.111 1.00 0.06 H HETATM 943 H20 HUE A 43 38.006 -4.679 17.425 1.00 0.08 H HETATM 944 H13 HUE A 43 36.714 -5.974 14.345 1.00 0.12 H HETATM 945 C10 HUE A 43 37.345 -0.857 16.352 1.00 -0.00 C HETATM 946 C11 HUE A 43 37.617 -0.276 15.115 1.00 -0.07 C HETATM 947 C13 HUE A 43 38.207 0.990 15.128 1.00 -0.06 C HETATM 948 H12 HUE A 43 38.435 1.488 14.193 1.00 0.05 H HETATM 949 H11 HUE A 43 37.382 -0.783 14.186 1.00 0.06 H HETATM 950 H19 HUE A 43 37.411 -0.756 19.565 1.00 0.23 H HETATM 951 H1 HUE A 43 38.460 1.530 18.523 1.00 0.06 H HETATM 952 CL1 HUE A 43 39.243 3.195 16.355 1.00 -0.08 CL CONECT 1 2 11 12 13 CONECT 11 1 CONECT 12 1 CONECT 13 1 CONECT 862 863 947 952 CONECT 863 862 864 951 CONECT 864 863 865 945 CONECT 865 864 866 950 CONECT 866 865 867 910 CONECT 867 866 868 869 CONECT 868 867 CONECT 869 867 870 909 CONECT 870 869 871 907 908 CONECT 871 870 872 905 906 CONECT 872 871 873 877 904 CONECT 873 872 874 902 903 CONECT 874 873 875 900 901 CONECT 875 874 876 882 899 CONECT 876 875 877 880 881 CONECT 877 872 876 878 879 CONECT 878 877 CONECT 879 877 CONECT 880 876 CONECT 881 876 CONECT 882 875 883 887 898 CONECT 883 882 884 896 897 CONECT 884 883 885 894 895 CONECT 885 884 886 892 893 CONECT 886 885 887 890 891 CONECT 887 882 886 888 889 CONECT 888 887 CONECT 889 887 CONECT 890 886 CONECT 891 886 CONECT 892 885 CONECT 893 885 CONECT 894 884 CONECT 895 884 CONECT 896 883 CONECT 897 883 CONECT 898 882 CONECT 899 875 CONECT 900 874 CONECT 901 874 CONECT 902 873 CONECT 903 873 CONECT 904 872 CONECT 905 871 CONECT 906 871 CONECT 907 870 CONECT 908 870 CONECT 909 869 CONECT 910 866 911 945 CONECT 911 910 912 926 CONECT 912 911 913 924 CONECT 913 912 914 918 CONECT 914 913 915 923 CONECT 915 914 916 922 CONECT 916 915 917 921 CONECT 917 916 918 920 CONECT 918 913 917 919 CONECT 919 918 CONECT 920 917 CONECT 921 916 CONECT 922 915 CONECT 923 914 CONECT 924 912 925 CONECT 925 924 926 944 CONECT 926 911 925 927 CONECT 927 926 928 932 943 CONECT 928 927 929 930 931 CONECT 929 928 CONECT 930 928 CONECT 931 928 CONECT 932 927 933 937 CONECT 933 932 934 942 CONECT 934 933 935 941 CONECT 935 934 936 940 CONECT 936 935 937 939 CONECT 937 932 936 938 CONECT 938 937 CONECT 939 936 CONECT 940 935 CONECT 941 934 CONECT 942 933 CONECT 943 927 CONECT 944 925 CONECT 945 864 910 946 CONECT 946 945 947 949 CONECT 947 862 946 948 CONECT 948 947 CONECT 949 946 CONECT 950 865 CONECT 951 863 CONECT 952 862 MASTER 0 0 0 0 0 0 0 0 951 1 95 7 END
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Related entries of code: 6q9q
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
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Protein Sequence Similarity
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PDBbind
89aa, >2N06_1|Chain... at 100%
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PDBbind
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3fe7
RCSB PDB
PDBbind
100aa, >3FE7_1|Chain... at 95%
3fea
RCSB PDB
PDBbind
100aa, >3FEA_1|Chain... at 95%
3lbj
RCSB PDB
PDBbind
90aa, >3LBJ_1|Chain... at 98%
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RCSB PDB
PDBbind
100aa, >3U15_1|Chains... at 95%
4rxz
RCSB PDB
PDBbind
85aa, >4RXZ_1|Chains... at 100%
6q9y
RCSB PDB
PDBbind
100aa, >6Q9Y_1|Chains... at 95%
6q9w
RCSB PDB
PDBbind
100aa, >6Q9W_1|Chains... at 95%
6q9u
RCSB PDB
PDBbind
100aa, >6Q9U_1|Chain... at 95%
6q9s
RCSB PDB
PDBbind
100aa, >6Q9S_1|Chains... at 95%
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
6q9q
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Protein Mdm4, Mdmx
Ligand Name
HUE
EC.Number
E.C.-.-.-.-
Resolution
2.1(Å)
Affinity (Kd/Ki/IC50)
IC50=145nM
Release Year
2019
Protein/NA Sequence
Check fasta file
Primary Reference
(2019) Chemmedchem Vol. 14: pp. 1305-1314
Ligand Properties
Formula
C
3
8
H
4
4
Cl
2
N
6
O
Molecular Weight
671.702
Exact Mass
670.295
No. of atoms
91
No. of bonds
97
Polar Surface Area
71.59
LOGP Value
7.99 (
Computed with XLOGP3
)
8.99 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 4
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 10
No. of Nitrogen and Oxygen Atoms: 7
No. of Rings: 7
Canonical SMILES
Clc1ccc2c(c1)[nH]c(c2c1c(ncn1[C@H](c1ccc(cc1)Cl)C)c1ccccc1)C(=O)NCC[N@@H+]1CC[N@H+](CC1)C1CCCCC1
InChI String
InChI=1S/C38H42Cl2N6O/c1-26(27-12-14-29(39)15-13-27)46-25-42-35(28-8-4-2-5-9-28)37(46)34-32-17-16-30(40)24-33(32)43-36(34)38(47)41-18-19-44-20-22-45(23-21-44)31-10-6-3-7-11-31/h2,4-5,8-9,12-17,24-26,31,43H,3,6-7,10-11,18-23H2,1H3,(H,41,47)/p+2/t26-/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
O15151
Entrez Gene ID
NCBI Entrez Gene ID:
4194
ASD
Information of known allosteric effects of PDB entries
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