Browse entries in the PDBbind-CN Database
HEADER 3R93_COMPLEX COMPND 3R93_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 58 ASP VAL PHE GLU VAL GLU LYS ILE LEU ASP MET LYS THR SEQRES 2 A 58 GLU GLY GLY LYS VAL LEU TYR LYS VAL ARG TRP LYS GLY SEQRES 3 A 58 TYR THR SER ASP ASP ASP THR TRP GLU PRO GLU ILE HIS SEQRES 4 A 58 LEU GLU ASP CYS LYS GLU VAL LEU LEU GLU PHE ARG LYS SEQRES 5 A 58 LYS ILE ALA GLU ASN LYS HET LYS A 87 166 ATOM 1 N ASP A 57 7.011 18.148 30.013 1.00 85.41 N ATOM 2 CA ASP A 57 8.286 18.871 30.283 1.00 86.67 C ATOM 3 C ASP A 57 8.818 19.420 28.959 1.00 81.00 C ATOM 4 O ASP A 57 8.463 18.930 27.887 1.00 77.15 O ATOM 5 CB ASP A 57 9.307 17.957 30.989 1.00 89.33 C ATOM 6 HA ASP A 57 8.107 19.703 30.965 1.00 0.00 H ATOM 7 HB2 ASP A 57 8.892 17.616 31.938 1.00 0.00 H ATOM 8 HB3 ASP A 57 9.522 17.097 30.355 1.00 0.00 H ATOM 9 HN3 ASP A 57 7.190 17.367 29.350 1.00 0.00 H ATOM 10 HN2 ASP A 57 6.322 18.807 29.597 1.00 0.00 H ATOM 11 HN1 ASP A 57 6.634 17.767 30.904 1.00 0.00 H ATOM 12 N VAL A 58 9.671 20.439 29.041 1.00 81.77 N ATOM 13 CA VAL A 58 10.056 21.273 27.880 1.00 77.28 C ATOM 14 C VAL A 58 11.381 20.835 27.222 1.00 74.33 C ATOM 15 O VAL A 58 12.291 20.394 27.915 1.00 76.94 O ATOM 16 CB VAL A 58 10.143 22.767 28.345 1.00 80.83 C ATOM 17 CG1 VAL A 58 10.820 23.651 27.315 1.00 78.06 C ATOM 18 CG2 VAL A 58 8.746 23.296 28.682 1.00 82.60 C ATOM 19 HA VAL A 58 9.290 21.149 27.114 1.00 0.00 H ATOM 20 HB VAL A 58 10.762 22.797 29.242 1.00 0.00 H ATOM 21 HG11 VAL A 58 11.834 23.291 27.140 1.00 0.00 H ATOM 22 HG12 VAL A 58 10.255 23.619 26.383 1.00 0.00 H ATOM 23 HG13 VAL A 58 10.855 24.676 27.685 1.00 0.00 H ATOM 24 HG21 VAL A 58 8.112 23.232 27.798 1.00 0.00 H ATOM 25 HG22 VAL A 58 8.315 22.696 29.484 1.00 0.00 H ATOM 26 HG23 VAL A 58 8.820 24.335 29.004 1.00 0.00 H ATOM 27 H VAL A 58 10.088 20.660 29.968 1.00 0.00 H ATOM 28 N PHE A 59 11.478 20.955 25.890 1.00 69.22 N ATOM 29 CA PHE A 59 12.687 20.562 25.123 1.00 66.62 C ATOM 30 C PHE A 59 13.149 21.636 24.129 1.00 64.04 C ATOM 31 O PHE A 59 12.380 22.521 23.751 1.00 62.75 O ATOM 32 CB PHE A 59 12.457 19.249 24.353 1.00 63.39 C ATOM 33 CG PHE A 59 12.247 18.044 25.241 1.00 66.63 C ATOM 34 CD1 PHE A 59 13.312 17.201 25.563 1.00 68.66 C ATOM 35 CD2 PHE A 59 10.982 17.748 25.751 1.00 67.15 C ATOM 36 CE1 PHE A 59 13.119 16.091 26.388 1.00 72.16 C ATOM 37 CE2 PHE A 59 10.780 16.637 26.565 1.00 70.45 C ATOM 38 CZ PHE A 59 11.848 15.810 26.888 1.00 72.47 C ATOM 39 HA PHE A 59 13.470 20.430 25.869 1.00 0.00 H ATOM 40 HB2 PHE A 59 11.575 19.370 23.725 1.00 0.00 H ATOM 41 HB3 PHE A 59 13.327 19.064 23.723 1.00 0.00 H ATOM 42 HD2 PHE A 59 10.140 18.396 25.508 1.00 0.00 H ATOM 43 HE2 PHE A 59 9.784 16.416 26.949 1.00 0.00 H ATOM 44 HZ PHE A 59 11.693 14.943 27.531 1.00 0.00 H ATOM 45 HE1 PHE A 59 13.960 15.446 26.641 1.00 0.00 H ATOM 46 HD1 PHE A 59 14.305 17.411 25.166 1.00 0.00 H ATOM 47 H PHE A 59 10.666 21.343 25.368 1.00 0.00 H ATOM 48 N GLU A 60 14.407 21.534 23.696 1.00 62.97 N ATOM 49 CA GLU A 60 14.985 22.485 22.744 1.00 61.19 C ATOM 50 C GLU A 60 14.568 22.137 21.316 1.00 55.85 C ATOM 51 O GLU A 60 14.625 20.976 20.916 1.00 53.98 O ATOM 52 CB GLU A 60 16.516 22.491 22.856 1.00 63.82 C ATOM 53 CG GLU A 60 17.216 23.455 21.889 1.00 64.46 C ATOM 54 CD GLU A 60 18.721 23.496 22.072 1.00 69.38 C ATOM 55 OE1 GLU A 60 19.440 23.508 21.050 1.00 69.48 O ATOM 56 OE2 GLU A 60 19.183 23.516 23.234 1.00 73.50 O ATOM 57 HA GLU A 60 14.610 23.479 22.985 1.00 0.00 H ATOM 58 HB2 GLU A 60 16.783 22.774 23.874 1.00 0.00 H ATOM 59 HB3 GLU A 60 16.877 21.483 22.654 1.00 0.00 H ATOM 60 HG2 GLU A 60 16.999 23.140 20.868 1.00 0.00 H ATOM 61 HG3 GLU A 60 16.820 24.457 22.051 1.00 0.00 H ATOM 62 H GLU A 60 14.997 20.753 24.046 1.00 0.00 H ATOM 63 N VAL A 61 14.163 23.155 20.558 1.00 53.52 N ATOM 64 CA VAL A 61 13.707 22.994 19.172 1.00 49.20 C ATOM 65 C VAL A 61 14.822 23.375 18.206 1.00 48.21 C ATOM 66 O VAL A 61 15.308 24.508 18.222 1.00 50.10 O ATOM 67 CB VAL A 61 12.505 23.914 18.884 1.00 48.66 C ATOM 68 CG1 VAL A 61 12.199 23.986 17.379 1.00 44.93 C ATOM 69 CG2 VAL A 61 11.290 23.469 19.707 1.00 48.64 C ATOM 70 HA VAL A 61 13.421 21.951 19.038 1.00 0.00 H ATOM 71 HB VAL A 61 12.760 24.928 19.192 1.00 0.00 H ATOM 72 HG11 VAL A 61 13.068 24.378 16.851 1.00 0.00 H ATOM 73 HG12 VAL A 61 11.967 22.988 17.009 1.00 0.00 H ATOM 74 HG13 VAL A 61 11.346 24.644 17.214 1.00 0.00 H ATOM 75 HG21 VAL A 61 11.028 22.445 19.442 1.00 0.00 H ATOM 76 HG22 VAL A 61 11.533 23.520 20.768 1.00 0.00 H ATOM 77 HG23 VAL A 61 10.448 24.127 19.494 1.00 0.00 H ATOM 78 H VAL A 61 14.170 24.111 20.968 1.00 0.00 H ATOM 79 N GLU A 62 15.209 22.429 17.365 1.00 45.02 N ATOM 80 CA GLU A 62 16.252 22.664 16.368 1.00 44.87 C ATOM 81 C GLU A 62 15.704 23.522 15.250 1.00 43.07 C ATOM 82 O GLU A 62 16.309 24.504 14.850 1.00 43.05 O ATOM 83 CB GLU A 62 16.717 21.333 15.778 1.00 43.50 C ATOM 84 CG GLU A 62 17.799 21.439 14.707 1.00 44.17 C ATOM 85 CD GLU A 62 18.292 20.069 14.293 1.00 44.81 C ATOM 86 OE1 GLU A 62 18.313 19.173 15.166 1.00 44.79 O ATOM 87 OE2 GLU A 62 18.642 19.880 13.108 1.00 43.38 O ATOM 88 HA GLU A 62 17.090 23.168 16.850 1.00 0.00 H ATOM 89 HB2 GLU A 62 17.106 20.721 16.592 1.00 0.00 H ATOM 90 HB3 GLU A 62 15.852 20.839 15.336 1.00 0.00 H ATOM 91 HG2 GLU A 62 17.389 21.948 13.835 1.00 0.00 H ATOM 92 HG3 GLU A 62 18.636 22.015 15.102 1.00 0.00 H ATOM 93 H GLU A 62 14.759 21.493 17.415 1.00 0.00 H ATOM 94 N LYS A 63 14.548 23.117 14.721 1.00 41.36 N ATOM 95 CA LYS A 63 13.884 23.919 13.706 1.00 40.23 C ATOM 96 C LYS A 63 12.453 23.517 13.510 1.00 38.10 C ATOM 97 O LYS A 63 11.998 22.486 14.035 1.00 37.16 O ATOM 98 CB LYS A 63 14.648 23.892 12.367 1.00 40.26 C ATOM 99 CG LYS A 63 14.478 22.618 11.526 1.00 39.75 C ATOM 100 CD LYS A 63 15.259 22.720 10.205 1.00 41.49 C ATOM 101 CE LYS A 63 14.446 23.418 9.118 1.00 41.98 C ATOM 102 NZ LYS A 63 15.177 23.586 7.841 1.00 44.29 N ATOM 103 HA LYS A 63 13.887 24.945 14.075 1.00 0.00 H ATOM 104 HB2 LYS A 63 14.305 24.736 11.769 1.00 0.00 H ATOM 105 HB3 LYS A 63 15.709 24.010 12.585 1.00 0.00 H ATOM 106 HG2 LYS A 63 14.848 21.764 12.094 1.00 0.00 H ATOM 107 HG3 LYS A 63 13.420 22.475 11.305 1.00 0.00 H ATOM 108 HD2 LYS A 63 16.175 23.285 10.379 1.00 0.00 H ATOM 109 HD3 LYS A 63 15.512 21.715 9.866 1.00 0.00 H ATOM 110 HE2 LYS A 63 14.159 24.404 9.483 1.00 0.00 H ATOM 111 HE3 LYS A 63 13.550 22.828 8.926 1.00 0.00 H ATOM 112 HZ1 LYS A 63 16.031 24.157 8.004 1.00 0.00 H ATOM 113 HZ2 LYS A 63 15.449 22.652 7.473 1.00 0.00 H ATOM 114 HZ3 LYS A 63 14.563 24.066 7.152 1.00 0.00 H ATOM 115 H LYS A 63 14.120 22.223 15.036 1.00 0.00 H ATOM 116 N ILE A 64 11.742 24.375 12.774 1.00 37.89 N ATOM 117 CA ILE A 64 10.393 24.084 12.305 1.00 36.20 C ATOM 118 C ILE A 64 10.470 23.586 10.871 1.00 33.89 C ATOM 119 O ILE A 64 11.038 24.240 10.029 1.00 33.97 O ATOM 120 CB ILE A 64 9.489 25.351 12.382 1.00 37.82 C ATOM 121 CG1 ILE A 64 9.433 25.892 13.816 1.00 41.24 C ATOM 122 CG2 ILE A 64 8.076 25.029 11.894 1.00 35.94 C ATOM 123 CD1 ILE A 64 8.849 24.917 14.826 1.00 43.09 C ATOM 124 HA ILE A 64 9.951 23.319 12.944 1.00 0.00 H ATOM 125 HB ILE A 64 9.922 26.115 11.737 1.00 0.00 H ATOM 126 HG12 ILE A 64 10.447 26.141 14.128 1.00 0.00 H ATOM 127 HG13 ILE A 64 8.821 26.794 13.818 1.00 0.00 H ATOM 128 HD11 ILE A 64 7.828 24.665 14.538 1.00 0.00 H ATOM 129 HD12 ILE A 64 9.456 24.012 14.848 1.00 0.00 H ATOM 130 HD13 ILE A 64 8.846 25.378 15.814 1.00 0.00 H ATOM 131 HG21 ILE A 64 8.119 24.686 10.860 1.00 0.00 H ATOM 132 HG22 ILE A 64 7.646 24.247 12.520 1.00 0.00 H ATOM 133 HG23 ILE A 64 7.459 25.925 11.955 1.00 0.00 H ATOM 134 H ILE A 64 12.169 25.290 12.525 1.00 0.00 H ATOM 135 N LEU A 65 9.912 22.397 10.625 1.00 33.12 N ATOM 136 CA LEU A 65 10.039 21.695 9.357 1.00 32.59 C ATOM 137 C LEU A 65 8.881 21.927 8.367 1.00 32.70 C ATOM 138 O LEU A 65 9.077 21.799 7.145 1.00 32.73 O ATOM 139 CB LEU A 65 10.116 20.181 9.628 1.00 32.26 C ATOM 140 CG LEU A 65 11.257 19.674 10.510 1.00 33.61 C ATOM 141 CD1 LEU A 65 10.977 18.283 11.009 1.00 31.05 C ATOM 142 CD2 LEU A 65 12.574 19.716 9.708 1.00 33.06 C ATOM 143 HA LEU A 65 10.941 22.095 8.894 1.00 0.00 H ATOM 144 HB2 LEU A 65 9.181 19.887 10.104 1.00 0.00 H ATOM 145 HB3 LEU A 65 10.203 19.681 8.663 1.00 0.00 H ATOM 146 HG LEU A 65 11.347 20.320 11.383 1.00 0.00 H ATOM 147 HD21 LEU A 65 12.482 19.081 8.827 1.00 0.00 H ATOM 148 HD22 LEU A 65 12.777 20.741 9.399 1.00 0.00 H ATOM 149 HD23 LEU A 65 13.390 19.355 10.333 1.00 0.00 H ATOM 150 HD11 LEU A 65 10.058 18.287 11.594 1.00 0.00 H ATOM 151 HD12 LEU A 65 10.866 17.609 10.159 1.00 0.00 H ATOM 152 HD13 LEU A 65 11.806 17.949 11.633 1.00 0.00 H ATOM 153 H LEU A 65 9.356 21.949 11.381 1.00 0.00 H ATOM 154 N ASP A 66 7.678 22.185 8.887 1.00 31.94 N ATOM 155 CA ASP A 66 6.459 22.234 8.061 1.00 32.66 C ATOM 156 C ASP A 66 5.295 22.750 8.899 1.00 32.32 C ATOM 157 O ASP A 66 5.434 22.977 10.100 1.00 32.55 O ATOM 158 CB ASP A 66 6.087 20.852 7.469 1.00 32.43 C ATOM 159 CG ASP A 66 6.760 20.559 6.102 1.00 35.83 C ATOM 160 OD1 ASP A 66 6.817 21.435 5.213 1.00 35.08 O ATOM 161 OD2 ASP A 66 7.213 19.400 5.921 1.00 38.06 O ATOM 162 HA ASP A 66 6.661 22.906 7.227 1.00 0.00 H ATOM 163 HB2 ASP A 66 6.392 20.081 8.176 1.00 0.00 H ATOM 164 HB3 ASP A 66 5.006 20.814 7.336 1.00 0.00 H ATOM 165 H ASP A 66 7.599 22.357 9.910 1.00 0.00 H ATOM 166 N MET A 67 4.146 22.964 8.259 1.00 32.69 N ATOM 167 CA MET A 67 2.964 23.433 8.974 1.00 34.10 C ATOM 168 C MET A 67 1.744 22.835 8.324 1.00 33.27 C ATOM 169 O MET A 67 1.781 22.429 7.157 1.00 34.04 O ATOM 170 CB MET A 67 2.876 24.981 9.018 1.00 36.24 C ATOM 171 CG MET A 67 2.274 25.680 7.806 1.00 43.35 C ATOM 172 SD MET A 67 2.188 27.541 7.877 1.00 54.31 S ATOM 173 CE MET A 67 0.659 27.761 8.832 1.00 54.76 C ATOM 174 HA MET A 67 3.030 23.108 10.012 1.00 0.00 H ATOM 175 HB2 MET A 67 2.273 25.251 9.885 1.00 0.00 H ATOM 176 HB3 MET A 67 3.888 25.363 9.148 1.00 0.00 H ATOM 177 HG2 MET A 67 1.258 25.306 7.678 1.00 0.00 H ATOM 178 HG3 MET A 67 2.872 25.409 6.936 1.00 0.00 H ATOM 179 HE1 MET A 67 -0.172 27.302 8.296 1.00 0.00 H ATOM 180 HE2 MET A 67 0.770 27.288 9.807 1.00 0.00 H ATOM 181 HE3 MET A 67 0.464 28.825 8.963 1.00 0.00 H ATOM 182 H MET A 67 4.091 22.794 7.234 1.00 0.00 H ATOM 183 N LYS A 68 0.674 22.757 9.089 1.00 33.58 N ATOM 184 CA LYS A 68 -0.602 22.314 8.542 1.00 34.90 C ATOM 185 C LYS A 68 -1.745 22.812 9.384 1.00 36.09 C ATOM 186 O LYS A 68 -1.536 23.233 10.513 1.00 36.09 O ATOM 187 CB LYS A 68 -0.657 20.781 8.497 1.00 34.35 C ATOM 188 CG LYS A 68 -0.845 20.136 9.853 1.00 35.39 C ATOM 189 CD LYS A 68 -0.885 18.596 9.761 1.00 38.87 C ATOM 190 CE LYS A 68 -0.834 17.951 11.147 1.00 40.54 C ATOM 191 NZ LYS A 68 -1.126 16.454 11.133 1.00 45.87 N ATOM 192 HA LYS A 68 -0.691 22.719 7.534 1.00 0.00 H ATOM 193 HB2 LYS A 68 -1.489 20.485 7.857 1.00 0.00 H ATOM 194 HB3 LYS A 68 0.277 20.416 8.069 1.00 0.00 H ATOM 195 HG2 LYS A 68 -0.018 20.429 10.500 1.00 0.00 H ATOM 196 HG3 LYS A 68 -1.783 20.487 10.283 1.00 0.00 H ATOM 197 HD2 LYS A 68 -1.806 18.294 9.263 1.00 0.00 H ATOM 198 HD3 LYS A 68 -0.030 18.253 9.179 1.00 0.00 H ATOM 199 HE2 LYS A 68 -1.571 18.441 11.783 1.00 0.00 H ATOM 200 HE3 LYS A 68 0.162 18.105 11.563 1.00 0.00 H ATOM 201 HZ1 LYS A 68 -2.078 16.291 10.748 1.00 0.00 H ATOM 202 HZ2 LYS A 68 -0.423 15.971 10.538 1.00 0.00 H ATOM 203 HZ3 LYS A 68 -1.075 16.083 12.103 1.00 0.00 H ATOM 204 H LYS A 68 0.741 23.014 10.094 1.00 0.00 H ATOM 205 N THR A 69 -2.956 22.759 8.830 1.00 37.39 N ATOM 206 CA THR A 69 -4.149 22.987 9.600 1.00 39.27 C ATOM 207 C THR A 69 -4.932 21.684 9.775 1.00 41.47 C ATOM 208 O THR A 69 -4.901 20.793 8.904 1.00 41.21 O ATOM 209 CB THR A 69 -5.033 24.028 8.941 1.00 41.40 C ATOM 210 OG1 THR A 69 -5.372 23.609 7.608 1.00 39.45 O ATOM 211 CG2 THR A 69 -4.304 25.374 8.912 1.00 39.77 C ATOM 212 HA THR A 69 -3.846 23.357 10.579 1.00 0.00 H ATOM 213 HB THR A 69 -5.954 24.138 9.513 1.00 0.00 H ATOM 214 HG1 THR A 69 -5.856 22.746 7.648 1.00 0.00 H ATOM 215 HG23 THR A 69 -4.056 25.674 9.930 1.00 0.00 H ATOM 216 HG21 THR A 69 -3.389 25.278 8.327 1.00 0.00 H ATOM 217 HG22 THR A 69 -4.950 26.126 8.458 1.00 0.00 H ATOM 218 H THR A 69 -3.040 22.547 7.815 1.00 0.00 H ATOM 219 N GLU A 70 -5.579 21.561 10.931 1.00 43.65 N ATOM 220 CA GLU A 70 -6.571 20.531 11.181 1.00 46.35 C ATOM 221 C GLU A 70 -7.584 21.091 12.153 1.00 48.77 C ATOM 222 O GLU A 70 -7.214 21.708 13.154 1.00 48.95 O ATOM 223 CB GLU A 70 -5.948 19.289 11.795 1.00 46.11 C ATOM 224 CG GLU A 70 -4.800 18.700 10.991 1.00 48.41 C ATOM 225 CD GLU A 70 -4.485 17.285 11.418 1.00 53.29 C ATOM 226 OE1 GLU A 70 -4.948 16.916 12.521 1.00 56.91 O ATOM 227 OE2 GLU A 70 -3.807 16.550 10.641 1.00 55.34 O ATOM 228 HA GLU A 70 -7.029 20.247 10.234 1.00 0.00 H ATOM 229 HB2 GLU A 70 -5.573 19.549 12.785 1.00 0.00 H ATOM 230 HB3 GLU A 70 -6.724 18.529 11.889 1.00 0.00 H ATOM 231 HG2 GLU A 70 -5.072 18.698 9.936 1.00 0.00 H ATOM 232 HG3 GLU A 70 -3.914 19.318 11.135 1.00 0.00 H ATOM 233 H GLU A 70 -5.364 22.236 11.693 1.00 0.00 H ATOM 234 N GLY A 71 -8.853 20.878 11.851 1.00 50.93 N ATOM 235 CA GLY A 71 -9.931 21.231 12.752 1.00 54.59 C ATOM 236 C GLY A 71 -10.014 22.708 13.054 1.00 55.64 C ATOM 237 O GLY A 71 -10.472 23.087 14.124 1.00 58.69 O ATOM 238 HA3 GLY A 71 -9.784 20.696 13.690 1.00 0.00 H ATOM 239 HA2 GLY A 71 -10.873 20.919 12.301 1.00 0.00 H ATOM 240 H GLY A 71 -9.085 20.442 10.936 1.00 0.00 H ATOM 241 N GLY A 72 -9.574 23.533 12.108 1.00 54.31 N ATOM 242 CA GLY A 72 -9.571 24.969 12.280 1.00 55.32 C ATOM 243 C GLY A 72 -8.375 25.521 13.053 1.00 53.52 C ATOM 244 O GLY A 72 -8.382 26.697 13.390 1.00 55.42 O ATOM 245 HA3 GLY A 72 -10.479 25.248 12.815 1.00 0.00 H ATOM 246 HA2 GLY A 72 -9.577 25.429 11.292 1.00 0.00 H ATOM 247 H GLY A 72 -9.221 23.132 11.216 1.00 0.00 H ATOM 248 N LYS A 73 -7.369 24.688 13.330 1.00 50.23 N ATOM 249 CA LYS A 73 -6.187 25.069 14.118 1.00 49.06 C ATOM 250 C LYS A 73 -4.892 24.843 13.342 1.00 45.72 C ATOM 251 O LYS A 73 -4.802 23.896 12.555 1.00 44.52 O ATOM 252 CB LYS A 73 -6.122 24.250 15.408 1.00 50.05 C ATOM 253 CG LYS A 73 -7.293 24.491 16.398 1.00 55.63 C ATOM 254 CD LYS A 73 -6.946 23.922 17.796 1.00 58.25 C ATOM 255 HA LYS A 73 -6.285 26.131 14.344 1.00 0.00 H ATOM 256 HB2 LYS A 73 -6.119 23.194 15.138 1.00 0.00 H ATOM 257 HB3 LYS A 73 -5.191 24.496 15.919 1.00 0.00 H ATOM 258 HG2 LYS A 73 -7.478 25.562 16.482 1.00 0.00 H ATOM 259 HG3 LYS A 73 -8.189 23.997 16.022 1.00 0.00 H ATOM 260 HD2 LYS A 73 -6.764 22.850 17.716 1.00 0.00 H ATOM 261 HD3 LYS A 73 -6.052 24.416 18.176 1.00 0.00 H ATOM 262 H LYS A 73 -7.424 23.715 12.968 1.00 0.00 H ATOM 263 N VAL A 74 -3.881 25.678 13.593 1.00 44.87 N ATOM 264 CA VAL A 74 -2.559 25.556 12.959 1.00 42.47 C ATOM 265 C VAL A 74 -1.605 24.722 13.825 1.00 41.70 C ATOM 266 O VAL A 74 -1.550 24.911 15.028 1.00 44.05 O ATOM 267 CB VAL A 74 -1.903 26.940 12.706 1.00 43.16 C ATOM 268 CG1 VAL A 74 -0.578 26.784 12.012 1.00 39.73 C ATOM 269 CG2 VAL A 74 -2.814 27.849 11.894 1.00 45.27 C ATOM 270 HA VAL A 74 -2.726 25.061 12.003 1.00 0.00 H ATOM 271 HB VAL A 74 -1.739 27.405 13.678 1.00 0.00 H ATOM 272 HG11 VAL A 74 0.089 26.187 12.634 1.00 0.00 H ATOM 273 HG12 VAL A 74 -0.727 26.285 11.055 1.00 0.00 H ATOM 274 HG13 VAL A 74 -0.138 27.767 11.846 1.00 0.00 H ATOM 275 HG21 VAL A 74 -3.023 27.384 10.930 1.00 0.00 H ATOM 276 HG22 VAL A 74 -3.748 28.003 12.435 1.00 0.00 H ATOM 277 HG23 VAL A 74 -2.321 28.809 11.737 1.00 0.00 H ATOM 278 H VAL A 74 -4.035 26.452 14.270 1.00 0.00 H ATOM 279 N LEU A 75 -0.898 23.781 13.209 1.00 39.67 N ATOM 280 CA LEU A 75 0.144 22.997 13.875 1.00 39.25 C ATOM 281 C LEU A 75 1.427 23.094 13.082 1.00 37.07 C ATOM 282 O LEU A 75 1.394 23.296 11.863 1.00 36.77 O ATOM 283 CB LEU A 75 -0.237 21.517 14.011 1.00 39.39 C ATOM 284 CG LEU A 75 -1.522 21.243 14.796 1.00 43.54 C ATOM 285 CD1 LEU A 75 -2.673 21.061 13.818 1.00 44.78 C ATOM 286 CD2 LEU A 75 -1.402 20.018 15.673 1.00 45.22 C ATOM 287 HA LEU A 75 0.269 23.408 14.877 1.00 0.00 H ATOM 288 HB2 LEU A 75 -0.360 21.107 13.009 1.00 0.00 H ATOM 289 HB3 LEU A 75 0.582 21.003 14.514 1.00 0.00 H ATOM 290 HG LEU A 75 -1.706 22.096 15.449 1.00 0.00 H ATOM 291 HD21 LEU A 75 -1.191 19.147 15.052 1.00 0.00 H ATOM 292 HD22 LEU A 75 -0.591 20.162 16.387 1.00 0.00 H ATOM 293 HD23 LEU A 75 -2.338 19.864 16.210 1.00 0.00 H ATOM 294 HD11 LEU A 75 -2.791 21.968 13.225 1.00 0.00 H ATOM 295 HD12 LEU A 75 -2.459 20.220 13.159 1.00 0.00 H ATOM 296 HD13 LEU A 75 -3.591 20.865 14.372 1.00 0.00 H ATOM 297 H LEU A 75 -1.094 23.592 12.205 1.00 0.00 H ATOM 298 N TYR A 76 2.554 22.995 13.791 1.00 36.87 N ATOM 299 CA TYR A 76 3.872 23.035 13.189 1.00 35.96 C ATOM 300 C TYR A 76 4.638 21.763 13.503 1.00 35.65 C ATOM 301 O TYR A 76 4.525 21.207 14.611 1.00 35.94 O ATOM 302 CB TYR A 76 4.666 24.251 13.681 1.00 37.39 C ATOM 303 CG TYR A 76 4.123 25.582 13.176 1.00 39.09 C ATOM 304 CD1 TYR A 76 4.484 26.050 11.934 1.00 40.45 C ATOM 305 CD2 TYR A 76 3.236 26.339 13.920 1.00 41.21 C ATOM 306 CE1 TYR A 76 3.985 27.282 11.437 1.00 42.60 C ATOM 307 CE2 TYR A 76 2.726 27.573 13.436 1.00 43.57 C ATOM 308 CZ TYR A 76 3.118 28.025 12.181 1.00 43.22 C ATOM 309 OH TYR A 76 2.658 29.205 11.619 1.00 45.93 O ATOM 310 HA TYR A 76 3.742 23.118 12.110 1.00 0.00 H ATOM 311 HB3 TYR A 76 5.697 24.149 13.343 1.00 0.00 H ATOM 312 HB2 TYR A 76 4.642 24.260 14.771 1.00 0.00 H ATOM 313 HD2 TYR A 76 2.921 25.980 14.900 1.00 0.00 H ATOM 314 HE2 TYR A 76 2.035 28.159 14.042 1.00 0.00 H ATOM 315 HE1 TYR A 76 4.297 27.636 10.454 1.00 0.00 H ATOM 316 HD1 TYR A 76 5.167 25.463 11.320 1.00 0.00 H ATOM 317 HH TYR A 76 3.068 29.325 10.726 1.00 0.00 H ATOM 318 H TYR A 76 2.483 22.884 14.823 1.00 0.00 H ATOM 319 N LYS A 77 5.417 21.315 12.519 1.00 34.41 N ATOM 320 CA LYS A 77 6.230 20.116 12.666 1.00 33.75 C ATOM 321 C LYS A 77 7.592 20.503 13.177 1.00 33.55 C ATOM 322 O LYS A 77 8.265 21.373 12.623 1.00 34.34 O ATOM 323 CB LYS A 77 6.343 19.375 11.350 1.00 32.82 C ATOM 324 CG LYS A 77 6.839 17.905 11.464 1.00 33.23 C ATOM 325 CD LYS A 77 7.000 17.349 10.056 1.00 34.46 C ATOM 326 CE LYS A 77 7.399 15.902 9.975 1.00 37.47 C ATOM 327 NZ LYS A 77 7.793 15.666 8.513 1.00 34.89 N ATOM 328 HA LYS A 77 5.753 19.446 13.381 1.00 0.00 H ATOM 329 HB2 LYS A 77 5.359 19.365 10.882 1.00 0.00 H ATOM 330 HB3 LYS A 77 7.041 19.919 10.714 1.00 0.00 H ATOM 331 HG2 LYS A 77 7.796 17.877 11.984 1.00 0.00 H ATOM 332 HG3 LYS A 77 6.110 17.311 12.015 1.00 0.00 H ATOM 333 HD2 LYS A 77 6.048 17.465 9.538 1.00 0.00 H ATOM 334 HD3 LYS A 77 7.763 17.937 9.547 1.00 0.00 H ATOM 335 HE2 LYS A 77 6.563 15.260 10.253 1.00 0.00 H ATOM 336 HE3 LYS A 77 8.244 15.702 10.634 1.00 0.00 H ATOM 337 HZ1 LYS A 77 6.979 15.871 7.899 1.00 0.00 H ATOM 338 HZ2 LYS A 77 8.584 16.293 8.263 1.00 0.00 H ATOM 339 HZ3 LYS A 77 8.082 14.675 8.389 1.00 0.00 H ATOM 340 H LYS A 77 5.445 21.837 11.620 1.00 0.00 H ATOM 341 N VAL A 78 7.985 19.858 14.257 1.00 34.41 N ATOM 342 CA VAL A 78 9.191 20.228 14.979 1.00 35.46 C ATOM 343 C VAL A 78 10.272 19.146 14.902 1.00 35.16 C ATOM 344 O VAL A 78 9.990 17.979 15.103 1.00 36.10 O ATOM 345 CB VAL A 78 8.858 20.487 16.437 1.00 36.93 C ATOM 346 CG1 VAL A 78 10.138 20.713 17.220 1.00 39.36 C ATOM 347 CG2 VAL A 78 7.880 21.664 16.551 1.00 37.65 C ATOM 348 HA VAL A 78 9.582 21.129 14.507 1.00 0.00 H ATOM 349 HB VAL A 78 8.362 19.618 16.869 1.00 0.00 H ATOM 350 HG11 VAL A 78 10.770 19.828 17.144 1.00 0.00 H ATOM 351 HG12 VAL A 78 10.666 21.574 16.810 1.00 0.00 H ATOM 352 HG13 VAL A 78 9.895 20.899 18.266 1.00 0.00 H ATOM 353 HG21 VAL A 78 8.336 22.557 16.123 1.00 0.00 H ATOM 354 HG22 VAL A 78 6.964 21.427 16.010 1.00 0.00 H ATOM 355 HG23 VAL A 78 7.648 21.841 17.601 1.00 0.00 H ATOM 356 H VAL A 78 7.415 19.060 14.603 1.00 0.00 H ATOM 357 N ARG A 79 11.489 19.566 14.559 1.00 35.62 N ATOM 358 CA ARG A 79 12.704 18.759 14.690 1.00 35.86 C ATOM 359 C ARG A 79 13.259 19.108 16.073 1.00 38.25 C ATOM 360 O ARG A 79 13.546 20.261 16.348 1.00 38.77 O ATOM 361 CB ARG A 79 13.723 19.127 13.596 1.00 35.28 C ATOM 362 CG ARG A 79 15.109 18.449 13.709 1.00 35.03 C ATOM 363 CD ARG A 79 15.061 16.949 13.659 1.00 33.29 C ATOM 364 NE ARG A 79 14.227 16.474 12.569 1.00 32.40 N ATOM 365 CZ ARG A 79 14.541 16.529 11.273 1.00 34.59 C ATOM 366 NH1 ARG A 79 15.713 16.991 10.861 1.00 35.49 N ATOM 367 NH2 ARG A 79 13.666 16.082 10.364 1.00 33.05 N ATOM 368 HA ARG A 79 12.500 17.694 14.582 1.00 0.00 H ATOM 369 HB2 ARG A 79 13.294 18.852 12.633 1.00 0.00 H ATOM 370 HB3 ARG A 79 13.875 20.206 13.630 1.00 0.00 H ATOM 371 HG2 ARG A 79 15.731 18.800 12.885 1.00 0.00 H ATOM 372 HG3 ARG A 79 15.560 18.746 14.656 1.00 0.00 H ATOM 373 HD2 ARG A 79 14.658 16.577 14.601 1.00 0.00 H ATOM 374 HD3 ARG A 79 16.073 16.567 13.522 1.00 0.00 H ATOM 375 HE ARG A 79 13.308 16.056 12.819 1.00 0.00 H ATOM 376 HH12 ARG A 79 15.931 17.023 9.845 1.00 0.00 H ATOM 377 HH11 ARG A 79 16.414 17.322 11.554 1.00 0.00 H ATOM 378 HH22 ARG A 79 13.902 16.121 9.352 1.00 0.00 H ATOM 379 HH21 ARG A 79 12.750 15.696 10.670 1.00 0.00 H ATOM 380 H ARG A 79 11.582 20.528 14.174 1.00 0.00 H ATOM 381 N TRP A 80 13.348 18.118 16.953 1.00 39.54 N ATOM 382 CA TRP A 80 13.817 18.343 18.318 1.00 41.85 C ATOM 383 C TRP A 80 15.336 18.233 18.348 1.00 44.15 C ATOM 384 O TRP A 80 15.902 17.263 17.829 1.00 43.82 O ATOM 385 CB TRP A 80 13.175 17.322 19.243 1.00 42.98 C ATOM 386 CG TRP A 80 11.730 17.517 19.325 1.00 41.26 C ATOM 387 CD1 TRP A 80 10.768 16.812 18.667 1.00 41.20 C ATOM 388 CD2 TRP A 80 11.051 18.512 20.087 1.00 40.99 C ATOM 389 NE1 TRP A 80 9.520 17.292 18.987 1.00 40.25 N ATOM 390 CE2 TRP A 80 9.668 18.344 19.857 1.00 42.89 C ATOM 391 CE3 TRP A 80 11.471 19.518 20.946 1.00 45.05 C ATOM 392 CZ2 TRP A 80 8.705 19.155 20.458 1.00 42.45 C ATOM 393 CZ3 TRP A 80 10.503 20.335 21.549 1.00 46.42 C ATOM 394 CH2 TRP A 80 9.144 20.145 21.297 1.00 45.03 C ATOM 395 HA TRP A 80 13.535 19.340 18.658 1.00 0.00 H ATOM 396 HB2 TRP A 80 13.378 16.321 18.863 1.00 0.00 H ATOM 397 HB3 TRP A 80 13.605 17.425 20.239 1.00 0.00 H ATOM 398 HE1 TRP A 80 8.616 16.921 18.630 1.00 0.00 H ATOM 399 HD1 TRP A 80 10.960 15.985 17.984 1.00 0.00 H ATOM 400 HZ2 TRP A 80 7.642 19.006 20.267 1.00 0.00 H ATOM 401 HH2 TRP A 80 8.416 20.798 21.778 1.00 0.00 H ATOM 402 HZ3 TRP A 80 10.817 21.130 22.225 1.00 0.00 H ATOM 403 HE3 TRP A 80 12.531 19.670 21.148 1.00 0.00 H ATOM 404 H TRP A 80 13.077 17.157 16.663 1.00 0.00 H ATOM 405 N LYS A 81 16.011 19.232 18.915 1.00 46.53 N ATOM 406 CA LYS A 81 17.456 19.212 18.916 1.00 48.60 C ATOM 407 C LYS A 81 17.999 17.958 19.616 1.00 50.95 C ATOM 408 O LYS A 81 17.657 17.656 20.777 1.00 52.33 O ATOM 409 CB LYS A 81 18.044 20.465 19.575 1.00 51.53 C ATOM 410 CG LYS A 81 19.590 20.613 19.372 1.00 54.36 C ATOM 411 CD LYS A 81 19.945 20.751 17.856 1.00 53.96 C ATOM 412 CE LYS A 81 21.370 21.192 17.587 1.00 58.03 C ATOM 413 NZ LYS A 81 22.318 20.062 17.801 1.00 59.68 N ATOM 414 HA LYS A 81 17.766 19.195 17.871 1.00 0.00 H ATOM 415 HB2 LYS A 81 17.555 21.341 19.149 1.00 0.00 H ATOM 416 HB3 LYS A 81 17.839 20.421 20.645 1.00 0.00 H ATOM 417 HG2 LYS A 81 19.936 21.501 19.902 1.00 0.00 H ATOM 418 HG3 LYS A 81 20.089 19.732 19.777 1.00 0.00 H ATOM 419 HD2 LYS A 81 19.791 19.783 17.380 1.00 0.00 H ATOM 420 HD3 LYS A 81 19.271 21.484 17.413 1.00 0.00 H ATOM 421 HE2 LYS A 81 21.626 22.008 18.263 1.00 0.00 H ATOM 422 HE3 LYS A 81 21.450 21.537 16.556 1.00 0.00 H ATOM 423 HZ1 LYS A 81 22.247 19.733 18.785 1.00 0.00 H ATOM 424 HZ2 LYS A 81 22.078 19.283 17.155 1.00 0.00 H ATOM 425 HZ3 LYS A 81 23.288 20.385 17.612 1.00 0.00 H ATOM 426 H LYS A 81 15.500 20.023 19.355 1.00 0.00 H ATOM 427 N GLY A 82 18.873 17.257 18.897 1.00 51.26 N ATOM 428 CA GLY A 82 19.577 16.103 19.432 1.00 53.57 C ATOM 429 C GLY A 82 18.861 14.818 19.074 1.00 52.42 C ATOM 430 O GLY A 82 19.290 13.748 19.474 1.00 54.70 O ATOM 431 HA3 GLY A 82 19.633 16.190 20.517 1.00 0.00 H ATOM 432 HA2 GLY A 82 20.585 16.077 19.019 1.00 0.00 H ATOM 433 H GLY A 82 19.059 17.546 17.915 1.00 0.00 H ATOM 434 N TYR A 83 17.761 14.928 18.335 1.00 49.80 N ATOM 435 CA TYR A 83 16.979 13.774 17.909 1.00 48.46 C ATOM 436 C TYR A 83 16.947 13.763 16.391 1.00 47.05 C ATOM 437 O TYR A 83 17.484 14.689 15.734 1.00 47.14 O ATOM 438 CB TYR A 83 15.574 13.846 18.492 1.00 47.67 C ATOM 439 CG TYR A 83 15.570 13.841 20.002 1.00 50.63 C ATOM 440 CD1 TYR A 83 15.338 12.664 20.712 1.00 52.61 C ATOM 441 CD2 TYR A 83 15.852 15.004 20.719 1.00 51.38 C ATOM 442 CE1 TYR A 83 15.357 12.654 22.106 1.00 56.51 C ATOM 443 CE2 TYR A 83 15.889 15.008 22.109 1.00 55.40 C ATOM 444 CZ TYR A 83 15.637 13.830 22.798 1.00 57.63 C ATOM 445 OH TYR A 83 15.667 13.821 24.172 1.00 62.19 O ATOM 446 HA TYR A 83 17.431 12.850 18.270 1.00 0.00 H ATOM 447 HB3 TYR A 83 15.005 12.986 18.138 1.00 0.00 H ATOM 448 HB2 TYR A 83 15.098 14.763 18.145 1.00 0.00 H ATOM 449 HD2 TYR A 83 16.048 15.930 20.178 1.00 0.00 H ATOM 450 HE2 TYR A 83 16.113 15.926 22.652 1.00 0.00 H ATOM 451 HE1 TYR A 83 15.154 11.732 22.651 1.00 0.00 H ATOM 452 HD1 TYR A 83 15.139 11.739 20.170 1.00 0.00 H ATOM 453 HH TYR A 83 15.467 12.908 24.499 1.00 0.00 H ATOM 454 H TYR A 83 17.446 15.877 18.049 1.00 0.00 H ATOM 455 N THR A 84 16.358 12.710 15.832 1.00 46.32 N ATOM 456 CA THR A 84 16.242 12.585 14.388 1.00 44.98 C ATOM 457 C THR A 84 14.782 12.733 13.964 1.00 42.66 C ATOM 458 O THR A 84 13.910 12.959 14.799 1.00 42.55 O ATOM 459 CB THR A 84 16.916 11.270 13.860 1.00 46.98 C ATOM 460 OG1 THR A 84 16.120 10.123 14.175 1.00 48.01 O ATOM 461 CG2 THR A 84 18.337 11.109 14.452 1.00 49.36 C ATOM 462 HA THR A 84 16.796 13.398 13.918 1.00 0.00 H ATOM 463 HB THR A 84 16.994 11.348 12.776 1.00 0.00 H ATOM 464 HG1 THR A 84 16.566 9.309 13.832 1.00 0.00 H ATOM 465 HG23 THR A 84 18.933 11.988 14.206 1.00 0.00 H ATOM 466 HG21 THR A 84 18.269 11.006 15.535 1.00 0.00 H ATOM 467 HG22 THR A 84 18.806 10.220 14.030 1.00 0.00 H ATOM 468 H THR A 84 15.972 11.960 16.440 1.00 0.00 H ATOM 469 N SER A 85 14.539 12.631 12.660 1.00 41.65 N ATOM 470 CA SER A 85 13.194 12.722 12.103 1.00 39.99 C ATOM 471 C SER A 85 12.195 11.713 12.656 1.00 41.30 C ATOM 472 O SER A 85 11.003 11.992 12.636 1.00 40.80 O ATOM 473 CB SER A 85 13.213 12.598 10.575 1.00 39.97 C ATOM 474 OG SER A 85 13.633 11.307 10.177 1.00 39.30 O ATOM 475 HA SER A 85 12.852 13.710 12.412 1.00 0.00 H ATOM 476 HB2 SER A 85 13.900 13.339 10.165 1.00 0.00 H ATOM 477 HB3 SER A 85 12.210 12.782 10.190 1.00 0.00 H ATOM 478 HG SER A 85 13.637 11.253 9.189 1.00 0.00 H ATOM 479 H SER A 85 15.339 12.481 12.013 1.00 0.00 H ATOM 480 N ASP A 86 12.658 10.550 13.114 1.00 43.97 N ATOM 481 CA ASP A 86 11.779 9.568 13.759 1.00 46.20 C ATOM 482 C ASP A 86 11.093 10.147 14.994 1.00 45.73 C ATOM 483 O ASP A 86 10.048 9.635 15.411 1.00 46.08 O ATOM 484 CB ASP A 86 12.538 8.286 14.177 1.00 50.04 C ATOM 485 CG ASP A 86 13.007 7.440 12.980 1.00 54.13 C ATOM 486 OD1 ASP A 86 12.542 7.644 11.832 1.00 58.50 O ATOM 487 OD2 ASP A 86 13.832 6.534 13.194 1.00 61.78 O ATOM 488 HA ASP A 86 11.030 9.311 13.011 1.00 0.00 H ATOM 489 HB2 ASP A 86 13.412 8.575 14.760 1.00 0.00 H ATOM 490 HB3 ASP A 86 11.877 7.677 14.794 1.00 0.00 H ATOM 491 H ASP A 86 13.670 10.333 13.011 1.00 0.00 H ATOM 492 N ASP A 87 11.662 11.210 15.569 1.00 44.79 N ATOM 493 CA ASP A 87 11.088 11.820 16.787 1.00 45.02 C ATOM 494 C ASP A 87 10.262 13.085 16.524 1.00 42.17 C ATOM 495 O ASP A 87 9.756 13.709 17.457 1.00 41.51 O ATOM 496 CB ASP A 87 12.211 12.099 17.777 1.00 47.06 C ATOM 497 CG ASP A 87 12.707 10.832 18.450 1.00 52.01 C ATOM 498 OD1 ASP A 87 11.909 10.204 19.166 1.00 57.53 O ATOM 499 OD2 ASP A 87 13.886 10.479 18.283 1.00 56.43 O ATOM 500 HA ASP A 87 10.381 11.103 17.203 1.00 0.00 H ATOM 501 HB2 ASP A 87 13.042 12.563 17.245 1.00 0.00 H ATOM 502 HB3 ASP A 87 11.844 12.783 18.542 1.00 0.00 H ATOM 503 H ASP A 87 12.524 11.616 15.152 1.00 0.00 H ATOM 504 N ASP A 88 10.118 13.451 15.250 1.00 39.70 N ATOM 505 CA ASP A 88 9.485 14.699 14.866 1.00 37.22 C ATOM 506 C ASP A 88 8.041 14.599 15.284 1.00 37.46 C ATOM 507 O ASP A 88 7.412 13.532 15.142 1.00 38.73 O ATOM 508 CB ASP A 88 9.522 14.914 13.343 1.00 36.05 C ATOM 509 CG ASP A 88 10.893 15.277 12.815 1.00 36.29 C ATOM 510 OD1 ASP A 88 11.826 15.590 13.604 1.00 37.28 O ATOM 511 OD2 ASP A 88 11.041 15.235 11.576 1.00 34.82 O ATOM 512 HA ASP A 88 10.011 15.529 15.338 1.00 0.00 H ATOM 513 HB2 ASP A 88 9.198 13.994 12.857 1.00 0.00 H ATOM 514 HB3 ASP A 88 8.831 15.719 13.092 1.00 0.00 H ATOM 515 H ASP A 88 10.472 12.819 14.504 1.00 0.00 H ATOM 516 N THR A 89 7.532 15.698 15.822 1.00 36.77 N ATOM 517 CA THR A 89 6.150 15.798 16.263 1.00 37.05 C ATOM 518 C THR A 89 5.469 17.015 15.655 1.00 35.95 C ATOM 519 O THR A 89 6.123 18.013 15.312 1.00 35.88 O ATOM 520 CB THR A 89 6.038 15.937 17.828 1.00 39.57 C ATOM 521 OG1 THR A 89 6.744 17.105 18.255 1.00 37.02 O ATOM 522 CG2 THR A 89 6.570 14.702 18.577 1.00 40.54 C ATOM 523 HA THR A 89 5.665 14.878 15.937 1.00 0.00 H ATOM 524 HB THR A 89 4.979 16.023 18.070 1.00 0.00 H ATOM 525 HG1 THR A 89 6.673 17.191 19.239 1.00 0.00 H ATOM 526 HG23 THR A 89 6.027 13.816 18.246 1.00 0.00 H ATOM 527 HG21 THR A 89 7.632 14.579 18.364 1.00 0.00 H ATOM 528 HG22 THR A 89 6.426 14.839 19.649 1.00 0.00 H ATOM 529 H THR A 89 8.150 16.527 15.934 1.00 0.00 H ATOM 530 N TRP A 90 4.149 16.927 15.551 1.00 36.46 N ATOM 531 CA TRP A 90 3.312 18.048 15.246 1.00 37.30 C ATOM 532 C TRP A 90 2.916 18.710 16.557 1.00 40.08 C ATOM 533 O TRP A 90 2.496 18.034 17.515 1.00 41.89 O ATOM 534 CB TRP A 90 2.055 17.603 14.502 1.00 37.61 C ATOM 535 CG TRP A 90 2.343 17.219 13.076 1.00 37.67 C ATOM 536 CD1 TRP A 90 2.472 15.951 12.567 1.00 39.17 C ATOM 537 CD2 TRP A 90 2.562 18.119 11.976 1.00 35.46 C ATOM 538 NE1 TRP A 90 2.759 16.017 11.202 1.00 39.22 N ATOM 539 CE2 TRP A 90 2.801 17.331 10.821 1.00 36.89 C ATOM 540 CE3 TRP A 90 2.538 19.507 11.848 1.00 35.82 C ATOM 541 CZ2 TRP A 90 3.026 17.894 9.573 1.00 37.58 C ATOM 542 CZ3 TRP A 90 2.761 20.069 10.596 1.00 37.85 C ATOM 543 CH2 TRP A 90 3.006 19.267 9.481 1.00 36.59 C ATOM 544 HA TRP A 90 3.855 18.744 14.606 1.00 0.00 H ATOM 545 HB2 TRP A 90 1.628 16.743 15.018 1.00 0.00 H ATOM 546 HB3 TRP A 90 1.336 18.422 14.507 1.00 0.00 H ATOM 547 HE1 TRP A 90 2.915 15.201 10.577 1.00 0.00 H ATOM 548 HD1 TRP A 90 2.366 15.031 13.142 1.00 0.00 H ATOM 549 HZ2 TRP A 90 3.212 17.272 8.698 1.00 0.00 H ATOM 550 HH2 TRP A 90 3.186 19.739 8.515 1.00 0.00 H ATOM 551 HZ3 TRP A 90 2.744 21.153 10.484 1.00 0.00 H ATOM 552 HE3 TRP A 90 2.348 20.141 12.714 1.00 0.00 H ATOM 553 H TRP A 90 3.701 16.000 15.698 1.00 0.00 H ATOM 554 N GLU A 91 3.033 20.035 16.591 1.00 40.89 N ATOM 555 CA GLU A 91 2.757 20.793 17.812 1.00 43.44 C ATOM 556 C GLU A 91 1.756 21.925 17.587 1.00 45.10 C ATOM 557 O GLU A 91 1.810 22.626 16.576 1.00 43.28 O ATOM 558 CB GLU A 91 4.053 21.334 18.396 1.00 43.57 C ATOM 559 CG GLU A 91 5.063 20.252 18.814 1.00 43.23 C ATOM 560 CD GLU A 91 4.520 19.266 19.849 1.00 43.10 C ATOM 561 OE1 GLU A 91 3.540 19.593 20.549 1.00 42.40 O ATOM 562 OE2 GLU A 91 5.071 18.147 19.946 1.00 41.86 O ATOM 563 HA GLU A 91 2.299 20.105 18.523 1.00 0.00 H ATOM 564 HB2 GLU A 91 4.525 21.970 17.647 1.00 0.00 H ATOM 565 HB3 GLU A 91 3.808 21.930 19.275 1.00 0.00 H ATOM 566 HG2 GLU A 91 5.354 19.692 17.925 1.00 0.00 H ATOM 567 HG3 GLU A 91 5.940 20.744 19.235 1.00 0.00 H ATOM 568 H GLU A 91 3.327 20.542 15.732 1.00 0.00 H ATOM 569 N PRO A 92 0.813 22.076 18.516 1.00 48.70 N ATOM 570 CA PRO A 92 -0.097 23.194 18.407 1.00 51.47 C ATOM 571 C PRO A 92 0.651 24.509 18.538 1.00 53.58 C ATOM 572 O PRO A 92 1.559 24.644 19.370 1.00 54.43 O ATOM 573 CB PRO A 92 -1.087 22.989 19.563 1.00 54.85 C ATOM 574 CG PRO A 92 -0.532 21.904 20.396 1.00 54.82 C ATOM 575 CD PRO A 92 0.429 21.134 19.577 1.00 51.17 C ATOM 576 HA PRO A 92 -0.601 23.237 17.442 1.00 0.00 H ATOM 577 HD3 PRO A 92 1.296 20.839 20.168 1.00 0.00 H ATOM 578 HD2 PRO A 92 -0.042 20.245 19.157 1.00 0.00 H ATOM 579 HG3 PRO A 92 -1.336 21.250 20.733 1.00 0.00 H ATOM 580 HG2 PRO A 92 -0.023 22.327 21.262 1.00 0.00 H ATOM 581 HB2 PRO A 92 -1.180 23.904 20.148 1.00 0.00 H ATOM 582 HB3 PRO A 92 -2.066 22.705 19.176 1.00 0.00 H ATOM 583 N GLU A 93 0.297 25.439 17.662 1.00 54.44 N ATOM 584 CA GLU A 93 0.807 26.811 17.678 1.00 57.35 C ATOM 585 C GLU A 93 0.890 27.416 19.103 1.00 61.88 C ATOM 586 O GLU A 93 1.829 28.155 19.421 1.00 64.05 O ATOM 587 CB GLU A 93 -0.109 27.625 16.755 1.00 58.10 C ATOM 588 CG GLU A 93 0.215 29.086 16.534 1.00 61.48 C ATOM 589 CD GLU A 93 -0.691 29.681 15.462 1.00 62.04 C ATOM 590 OE1 GLU A 93 -1.915 29.797 15.707 1.00 62.94 O ATOM 591 OE2 GLU A 93 -0.175 30.001 14.366 1.00 61.63 O ATOM 592 HA GLU A 93 1.838 26.830 17.324 1.00 0.00 H ATOM 593 HB2 GLU A 93 -0.098 27.140 15.779 1.00 0.00 H ATOM 594 HB3 GLU A 93 -1.115 27.576 17.172 1.00 0.00 H ATOM 595 HG2 GLU A 93 0.071 29.630 17.467 1.00 0.00 H ATOM 596 HG3 GLU A 93 1.254 29.179 16.217 1.00 0.00 H ATOM 597 H GLU A 93 -0.383 25.178 16.920 1.00 0.00 H ATOM 598 N ILE A 94 -0.083 27.089 19.953 1.00 64.88 N ATOM 599 CA ILE A 94 -0.090 27.533 21.352 1.00 69.75 C ATOM 600 C ILE A 94 1.155 27.080 22.140 1.00 70.33 C ATOM 601 O ILE A 94 1.657 27.837 22.968 1.00 74.37 O ATOM 602 CB ILE A 94 -1.381 27.078 22.088 1.00 72.28 C ATOM 603 HA ILE A 94 -0.068 28.622 21.313 1.00 0.00 H ATOM 604 HB ILE A 94 -2.252 27.501 21.587 1.00 0.00 H ATOM 605 H ILE A 94 -0.867 26.497 19.612 1.00 0.00 H ATOM 606 N HIS A 95 1.651 25.870 21.878 1.00 67.24 N ATOM 607 CA HIS A 95 2.869 25.344 22.524 1.00 67.71 C ATOM 608 C HIS A 95 4.153 26.096 22.132 1.00 67.11 C ATOM 609 O HIS A 95 5.217 25.812 22.694 1.00 67.36 O ATOM 610 CB HIS A 95 3.132 23.877 22.099 1.00 65.08 C ATOM 611 CG HIS A 95 2.406 22.835 22.899 1.00 67.60 C ATOM 612 ND1 HIS A 95 2.769 21.500 22.859 1.00 66.27 N ATOM 613 CD2 HIS A 95 1.341 22.913 23.735 1.00 71.16 C ATOM 614 CE1 HIS A 95 1.960 20.805 23.647 1.00 69.50 C ATOM 615 NE2 HIS A 95 1.087 21.638 24.190 1.00 71.57 N ATOM 616 HA HIS A 95 2.672 25.456 23.590 1.00 0.00 H ATOM 617 HB2 HIS A 95 2.833 23.770 21.056 1.00 0.00 H ATOM 618 HB3 HIS A 95 4.201 23.687 22.190 1.00 0.00 H ATOM 619 HD2 HIS A 95 0.789 23.816 23.998 1.00 0.00 H ATOM 620 HE1 HIS A 95 2.006 19.730 23.818 1.00 0.00 H ATOM 621 H HIS A 95 1.157 25.270 21.187 1.00 0.00 H ATOM 622 N LEU A 96 4.085 26.988 21.141 1.00 66.01 N ATOM 623 CA LEU A 96 5.302 27.484 20.475 1.00 65.24 C ATOM 624 C LEU A 96 5.596 28.972 20.753 1.00 68.91 C ATOM 625 O LEU A 96 6.312 29.619 19.983 1.00 68.74 O ATOM 626 CB LEU A 96 5.233 27.226 18.960 1.00 61.22 C ATOM 627 CG LEU A 96 5.190 25.770 18.462 1.00 58.44 C ATOM 628 CD1 LEU A 96 4.649 25.713 17.045 1.00 55.92 C ATOM 629 CD2 LEU A 96 6.551 25.061 18.544 1.00 56.68 C ATOM 630 HA LEU A 96 6.131 26.922 20.905 1.00 0.00 H ATOM 631 HB2 LEU A 96 4.334 27.719 18.590 1.00 0.00 H ATOM 632 HB3 LEU A 96 6.111 27.693 18.514 1.00 0.00 H ATOM 633 HG LEU A 96 4.519 25.232 19.132 1.00 0.00 H ATOM 634 HD21 LEU A 96 7.276 25.597 17.932 1.00 0.00 H ATOM 635 HD22 LEU A 96 6.889 25.045 19.580 1.00 0.00 H ATOM 636 HD23 LEU A 96 6.450 24.039 18.178 1.00 0.00 H ATOM 637 HD11 LEU A 96 3.640 26.126 17.026 1.00 0.00 H ATOM 638 HD12 LEU A 96 5.294 26.295 16.387 1.00 0.00 H ATOM 639 HD13 LEU A 96 4.625 24.677 16.708 1.00 0.00 H ATOM 640 H LEU A 96 3.156 27.339 20.833 1.00 0.00 H ATOM 641 N GLU A 97 5.085 29.501 21.866 1.00 72.97 N ATOM 642 CA GLU A 97 5.337 30.901 22.236 1.00 77.40 C ATOM 643 C GLU A 97 6.839 31.238 22.347 1.00 78.40 C ATOM 644 O GLU A 97 7.228 32.390 22.124 1.00 80.88 O ATOM 645 CB GLU A 97 4.619 31.255 23.547 1.00 82.19 C ATOM 646 HA GLU A 97 4.934 31.508 21.425 1.00 0.00 H ATOM 647 HB2 GLU A 97 3.546 31.111 23.422 1.00 0.00 H ATOM 648 HB3 GLU A 97 4.983 30.608 24.345 1.00 0.00 H ATOM 649 H GLU A 97 4.495 28.910 22.486 1.00 0.00 H ATOM 650 N ASP A 98 7.667 30.242 22.682 1.00 76.66 N ATOM 651 CA ASP A 98 9.119 30.434 22.837 1.00 78.18 C ATOM 652 C ASP A 98 9.949 30.008 21.621 1.00 73.61 C ATOM 653 O ASP A 98 11.168 29.830 21.726 1.00 73.85 O ATOM 654 CB ASP A 98 9.621 29.686 24.077 1.00 80.67 C ATOM 655 CG ASP A 98 8.932 30.141 25.353 1.00 87.12 C ATOM 656 OD1 ASP A 98 8.983 31.356 25.680 1.00 93.31 O ATOM 657 OD2 ASP A 98 8.341 29.276 26.037 1.00 89.51 O ATOM 658 HA ASP A 98 9.259 31.510 22.945 1.00 0.00 H ATOM 659 HB2 ASP A 98 9.436 28.620 23.941 1.00 0.00 H ATOM 660 HB3 ASP A 98 10.693 29.857 24.178 1.00 0.00 H ATOM 661 H ASP A 98 7.269 29.294 22.839 1.00 0.00 H ATOM 662 N CYS A 99 9.286 29.851 20.479 1.00 69.61 N ATOM 663 CA CYS A 99 9.931 29.495 19.224 1.00 65.96 C ATOM 664 C CYS A 99 9.800 30.619 18.193 1.00 65.50 C ATOM 665 O CYS A 99 9.618 30.365 17.000 1.00 62.72 O ATOM 666 CB CYS A 99 9.278 28.222 18.662 1.00 62.07 C ATOM 667 SG CYS A 99 9.636 26.798 19.647 1.00 63.95 S ATOM 668 HA CYS A 99 10.990 29.328 19.420 1.00 0.00 H ATOM 669 HB2 CYS A 99 9.650 28.053 17.651 1.00 0.00 H ATOM 670 HB3 CYS A 99 8.198 28.365 18.631 1.00 0.00 H ATOM 671 HG CYS A 99 9.161 26.995 20.928 1.00 0.00 H ATOM 672 H CYS A 99 8.255 29.990 20.483 1.00 0.00 H ATOM 673 N LYS A 100 9.900 31.860 18.644 1.00 68.90 N ATOM 674 CA LYS A 100 9.710 33.001 17.759 1.00 69.46 C ATOM 675 C LYS A 100 10.681 32.925 16.578 1.00 66.85 C ATOM 676 O LYS A 100 10.258 32.924 15.418 1.00 64.30 O ATOM 677 CB LYS A 100 9.900 34.312 18.528 1.00 75.26 C ATOM 678 CG LYS A 100 8.986 34.473 19.732 1.00 78.68 C ATOM 679 HA LYS A 100 8.692 32.975 17.371 1.00 0.00 H ATOM 680 HB2 LYS A 100 10.932 34.357 18.875 1.00 0.00 H ATOM 681 HB3 LYS A 100 9.711 35.139 17.844 1.00 0.00 H ATOM 682 HG2 LYS A 100 7.947 34.444 19.404 1.00 0.00 H ATOM 683 HG3 LYS A 100 9.169 33.662 20.436 1.00 0.00 H ATOM 684 H LYS A 100 10.118 32.023 19.648 1.00 0.00 H ATOM 685 N GLU A 101 11.974 32.824 16.871 1.00 67.55 N ATOM 686 CA GLU A 101 12.985 32.932 15.826 1.00 67.12 C ATOM 687 C GLU A 101 12.896 31.763 14.845 1.00 62.21 C ATOM 688 O GLU A 101 12.883 31.985 13.626 1.00 61.75 O ATOM 689 CB GLU A 101 14.398 33.073 16.411 1.00 69.96 C ATOM 690 HA GLU A 101 12.779 33.846 15.268 1.00 0.00 H ATOM 691 HB2 GLU A 101 14.446 33.970 17.029 1.00 0.00 H ATOM 692 HB3 GLU A 101 14.627 32.198 17.020 1.00 0.00 H ATOM 693 H GLU A 101 12.267 32.666 17.856 1.00 0.00 H ATOM 694 N VAL A 102 12.797 30.530 15.345 1.00 59.33 N ATOM 695 CA VAL A 102 12.667 29.368 14.433 1.00 55.19 C ATOM 696 C VAL A 102 11.359 29.404 13.609 1.00 52.62 C ATOM 697 O VAL A 102 11.364 28.985 12.447 1.00 50.90 O ATOM 698 CB VAL A 102 12.854 27.974 15.143 1.00 53.40 C ATOM 699 CG1 VAL A 102 14.332 27.762 15.492 1.00 56.10 C ATOM 700 CG2 VAL A 102 11.941 27.825 16.384 1.00 54.24 C ATOM 701 HA VAL A 102 13.501 29.470 13.738 1.00 0.00 H ATOM 702 HB VAL A 102 12.547 27.193 14.448 1.00 0.00 H ATOM 703 HG11 VAL A 102 14.926 27.784 14.579 1.00 0.00 H ATOM 704 HG12 VAL A 102 14.663 28.555 16.162 1.00 0.00 H ATOM 705 HG13 VAL A 102 14.453 26.796 15.983 1.00 0.00 H ATOM 706 HG21 VAL A 102 12.178 28.608 17.104 1.00 0.00 H ATOM 707 HG22 VAL A 102 10.898 27.914 16.079 1.00 0.00 H ATOM 708 HG23 VAL A 102 12.106 26.848 16.839 1.00 0.00 H ATOM 709 H VAL A 102 12.811 30.384 16.375 1.00 0.00 H ATOM 710 N LEU A 103 10.269 29.923 14.185 1.00 52.83 N ATOM 711 CA LEU A 103 8.998 30.087 13.428 1.00 50.90 C ATOM 712 C LEU A 103 9.153 31.108 12.301 1.00 51.83 C ATOM 713 O LEU A 103 8.748 30.871 11.165 1.00 50.86 O ATOM 714 CB LEU A 103 7.852 30.530 14.338 1.00 52.88 C ATOM 715 CG LEU A 103 6.946 29.495 15.004 1.00 50.12 C ATOM 716 CD1 LEU A 103 5.963 30.199 15.926 1.00 52.16 C ATOM 717 CD2 LEU A 103 6.211 28.684 13.947 1.00 47.21 C ATOM 718 HA LEU A 103 8.761 29.111 13.006 1.00 0.00 H ATOM 719 HB2 LEU A 103 8.299 31.117 15.141 1.00 0.00 H ATOM 720 HB3 LEU A 103 7.206 31.171 13.738 1.00 0.00 H ATOM 721 HG LEU A 103 7.552 28.809 15.596 1.00 0.00 H ATOM 722 HD21 LEU A 103 5.603 29.352 13.336 1.00 0.00 H ATOM 723 HD22 LEU A 103 6.936 28.171 13.315 1.00 0.00 H ATOM 724 HD23 LEU A 103 5.569 27.950 14.435 1.00 0.00 H ATOM 725 HD11 LEU A 103 6.513 30.747 16.691 1.00 0.00 H ATOM 726 HD12 LEU A 103 5.356 30.894 15.345 1.00 0.00 H ATOM 727 HD13 LEU A 103 5.318 29.459 16.400 1.00 0.00 H ATOM 728 H LEU A 103 10.310 30.218 15.181 1.00 0.00 H ATOM 729 N LEU A 104 9.741 32.248 12.623 1.00 54.37 N ATOM 730 CA LEU A 104 10.020 33.259 11.610 1.00 55.94 C ATOM 731 C LEU A 104 10.930 32.746 10.478 1.00 53.77 C ATOM 732 O LEU A 104 10.633 32.973 9.305 1.00 53.70 O ATOM 733 CB LEU A 104 10.616 34.512 12.250 1.00 60.49 C ATOM 734 CG LEU A 104 10.258 35.777 11.490 1.00 63.82 C ATOM 735 CD1 LEU A 104 8.749 35.784 11.107 1.00 62.77 C ATOM 736 CD2 LEU A 104 10.613 36.964 12.329 1.00 67.73 C ATOM 737 HA LEU A 104 9.063 33.509 11.151 1.00 0.00 H ATOM 738 HB2 LEU A 104 10.240 34.597 13.269 1.00 0.00 H ATOM 739 HB3 LEU A 104 11.701 34.412 12.272 1.00 0.00 H ATOM 740 HG LEU A 104 10.824 35.817 10.560 1.00 0.00 H ATOM 741 HD21 LEU A 104 10.055 36.926 13.265 1.00 0.00 H ATOM 742 HD22 LEU A 104 11.682 36.951 12.541 1.00 0.00 H ATOM 743 HD23 LEU A 104 10.359 37.877 11.790 1.00 0.00 H ATOM 744 HD11 LEU A 104 8.531 34.922 10.477 1.00 0.00 H ATOM 745 HD12 LEU A 104 8.145 35.735 12.013 1.00 0.00 H ATOM 746 HD13 LEU A 104 8.518 36.700 10.564 1.00 0.00 H ATOM 747 H LEU A 104 10.008 32.426 13.612 1.00 0.00 H ATOM 748 N GLU A 105 12.011 32.055 10.832 1.00 52.34 N ATOM 749 CA GLU A 105 12.907 31.432 9.843 1.00 51.08 C ATOM 750 C GLU A 105 12.104 30.539 8.891 1.00 47.70 C ATOM 751 O GLU A 105 12.283 30.553 7.685 1.00 47.75 O ATOM 752 CB GLU A 105 13.995 30.592 10.536 1.00 50.23 C ATOM 753 HA GLU A 105 13.388 32.230 9.277 1.00 0.00 H ATOM 754 HB2 GLU A 105 14.587 31.234 11.189 1.00 0.00 H ATOM 755 HB3 GLU A 105 13.524 29.806 11.126 1.00 0.00 H ATOM 756 H GLU A 105 12.231 31.951 11.843 1.00 0.00 H ATOM 757 N PHE A 106 11.185 29.775 9.442 1.00 45.31 N ATOM 758 CA PHE A 106 10.358 28.916 8.626 1.00 43.09 C ATOM 759 C PHE A 106 9.428 29.695 7.725 1.00 44.76 C ATOM 760 O PHE A 106 9.389 29.467 6.514 1.00 44.11 O ATOM 761 CB PHE A 106 9.538 28.004 9.515 1.00 40.96 C ATOM 762 CG PHE A 106 8.501 27.241 8.782 1.00 39.36 C ATOM 763 CD1 PHE A 106 8.849 26.115 8.039 1.00 37.83 C ATOM 764 CD2 PHE A 106 7.170 27.651 8.822 1.00 38.75 C ATOM 765 CE1 PHE A 106 7.867 25.408 7.343 1.00 38.36 C ATOM 766 CE2 PHE A 106 6.193 26.960 8.140 1.00 37.21 C ATOM 767 CZ PHE A 106 6.528 25.825 7.414 1.00 34.77 C ATOM 768 HA PHE A 106 11.026 28.335 7.991 1.00 0.00 H ATOM 769 HB2 PHE A 106 10.211 27.296 9.998 1.00 0.00 H ATOM 770 HB3 PHE A 106 9.047 28.612 10.275 1.00 0.00 H ATOM 771 HD2 PHE A 106 6.898 28.533 9.402 1.00 0.00 H ATOM 772 HE2 PHE A 106 5.159 27.304 8.170 1.00 0.00 H ATOM 773 HZ PHE A 106 5.752 25.258 6.899 1.00 0.00 H ATOM 774 HE1 PHE A 106 8.138 24.536 6.747 1.00 0.00 H ATOM 775 HD1 PHE A 106 9.888 25.786 8.001 1.00 0.00 H ATOM 776 H PHE A 106 11.053 29.790 10.473 1.00 0.00 H ATOM 777 N ARG A 107 8.662 30.594 8.328 1.00 47.04 N ATOM 778 CA ARG A 107 7.788 31.476 7.579 1.00 49.89 C ATOM 779 C ARG A 107 8.513 32.216 6.460 1.00 51.35 C ATOM 780 O ARG A 107 7.998 32.280 5.351 1.00 51.66 O ATOM 781 CB ARG A 107 7.129 32.497 8.507 1.00 53.43 C ATOM 782 CG ARG A 107 6.009 31.865 9.351 1.00 56.06 C ATOM 783 CD ARG A 107 5.180 32.935 10.038 1.00 65.07 C ATOM 784 NE ARG A 107 4.448 32.392 11.191 1.00 70.25 N ATOM 785 CZ ARG A 107 4.593 32.782 12.467 1.00 75.83 C ATOM 786 NH1 ARG A 107 5.457 33.743 12.812 1.00 79.34 N ATOM 787 NH2 ARG A 107 3.855 32.198 13.420 1.00 76.87 N ATOM 788 HA ARG A 107 7.031 30.838 7.123 1.00 0.00 H ATOM 789 HB2 ARG A 107 7.886 32.907 9.176 1.00 0.00 H ATOM 790 HB3 ARG A 107 6.706 33.300 7.904 1.00 0.00 H ATOM 791 HG2 ARG A 107 5.363 31.274 8.702 1.00 0.00 H ATOM 792 HG3 ARG A 107 6.453 31.217 10.107 1.00 0.00 H ATOM 793 HD2 ARG A 107 4.464 33.342 9.324 1.00 0.00 H ATOM 794 HD3 ARG A 107 5.842 33.730 10.381 1.00 0.00 H ATOM 795 HE ARG A 107 3.756 31.639 11.001 1.00 0.00 H ATOM 796 HH12 ARG A 107 5.549 34.026 13.808 1.00 0.00 H ATOM 797 HH11 ARG A 107 6.036 34.207 12.084 1.00 0.00 H ATOM 798 HH22 ARG A 107 3.959 32.492 14.412 1.00 0.00 H ATOM 799 HH21 ARG A 107 3.178 31.450 13.168 1.00 0.00 H ATOM 800 H ARG A 107 8.689 30.668 9.365 1.00 0.00 H ATOM 801 N LYS A 108 9.697 32.765 6.734 1.00 52.02 N ATOM 802 CA LYS A 108 10.453 33.467 5.679 1.00 54.57 C ATOM 803 C LYS A 108 10.810 32.527 4.509 1.00 51.98 C ATOM 804 O LYS A 108 10.615 32.850 3.334 1.00 52.39 O ATOM 805 CB LYS A 108 11.717 34.142 6.254 1.00 57.13 C ATOM 806 HA LYS A 108 9.805 34.248 5.282 1.00 0.00 H ATOM 807 HB2 LYS A 108 11.426 34.866 7.015 1.00 0.00 H ATOM 808 HB3 LYS A 108 12.362 33.384 6.699 1.00 0.00 H ATOM 809 H LYS A 108 10.089 32.698 7.695 1.00 0.00 H ATOM 810 N LYS A 109 11.321 31.363 4.855 1.00 49.86 N ATOM 811 CA LYS A 109 11.624 30.305 3.879 1.00 49.37 C ATOM 812 C LYS A 109 10.416 30.000 2.965 1.00 48.97 C ATOM 813 O LYS A 109 10.526 30.046 1.746 1.00 51.16 O ATOM 814 CB LYS A 109 12.073 29.041 4.618 1.00 46.50 C ATOM 815 HA LYS A 109 12.430 30.657 3.235 1.00 0.00 H ATOM 816 HB2 LYS A 109 12.965 29.262 5.204 1.00 0.00 H ATOM 817 HB3 LYS A 109 11.275 28.707 5.281 1.00 0.00 H ATOM 818 H LYS A 109 11.518 31.185 5.860 1.00 0.00 H ATOM 819 N ILE A 110 9.253 29.758 3.554 1.00 47.19 N ATOM 820 CA ILE A 110 8.038 29.518 2.765 1.00 47.87 C ATOM 821 C ILE A 110 7.740 30.719 1.848 1.00 51.23 C ATOM 822 O ILE A 110 7.498 30.564 0.645 1.00 51.87 O ATOM 823 CB ILE A 110 6.797 29.209 3.679 1.00 45.76 C ATOM 824 CG1 ILE A 110 6.984 27.901 4.457 1.00 44.23 C ATOM 825 CG2 ILE A 110 5.519 29.149 2.877 1.00 46.52 C ATOM 826 CD1 ILE A 110 7.348 26.656 3.615 1.00 43.28 C ATOM 827 HA ILE A 110 8.221 28.638 2.148 1.00 0.00 H ATOM 828 HB ILE A 110 6.720 30.030 4.392 1.00 0.00 H ATOM 829 HG12 ILE A 110 7.781 28.056 5.184 1.00 0.00 H ATOM 830 HG13 ILE A 110 6.052 27.688 4.981 1.00 0.00 H ATOM 831 HD11 ILE A 110 6.557 26.466 2.889 1.00 0.00 H ATOM 832 HD12 ILE A 110 8.288 26.834 3.092 1.00 0.00 H ATOM 833 HD13 ILE A 110 7.454 25.793 4.272 1.00 0.00 H ATOM 834 HG21 ILE A 110 5.355 30.108 2.385 1.00 0.00 H ATOM 835 HG22 ILE A 110 5.599 28.363 2.126 1.00 0.00 H ATOM 836 HG23 ILE A 110 4.683 28.933 3.543 1.00 0.00 H ATOM 837 H ILE A 110 9.200 29.738 4.592 1.00 0.00 H ATOM 838 N ALA A 111 7.752 31.915 2.423 1.00 54.02 N ATOM 839 CA ALA A 111 7.622 33.139 1.633 1.00 58.68 C ATOM 840 C ALA A 111 8.655 33.220 0.492 1.00 61.69 C ATOM 841 O ALA A 111 8.291 33.540 -0.636 1.00 64.23 O ATOM 842 CB ALA A 111 7.724 34.354 2.530 1.00 61.17 C ATOM 843 HA ALA A 111 6.638 33.117 1.166 1.00 0.00 H ATOM 844 HB1 ALA A 111 6.928 34.323 3.274 1.00 0.00 H ATOM 845 HB2 ALA A 111 8.692 34.354 3.031 1.00 0.00 H ATOM 846 HB3 ALA A 111 7.625 35.258 1.928 1.00 0.00 H ATOM 847 H ALA A 111 7.856 31.983 3.456 1.00 0.00 H ATOM 848 N GLU A 112 9.928 32.941 0.779 1.00 62.67 N ATOM 849 CA GLU A 112 10.990 32.959 -0.274 1.00 67.29 C ATOM 850 C GLU A 112 10.600 32.111 -1.499 1.00 67.85 C ATOM 851 O GLU A 112 10.682 32.572 -2.645 1.00 71.43 O ATOM 852 CB GLU A 112 12.339 32.449 0.269 1.00 66.66 C ATOM 853 CG GLU A 112 13.304 33.524 0.775 1.00 72.09 C ATOM 854 CD GLU A 112 14.092 33.084 2.017 1.00 73.48 C ATOM 855 OE1 GLU A 112 14.565 31.922 2.060 1.00 72.92 O ATOM 856 OE2 GLU A 112 14.231 33.902 2.962 1.00 77.44 O ATOM 857 HA GLU A 112 11.092 34.001 -0.578 1.00 0.00 H ATOM 858 HB2 GLU A 112 12.131 31.770 1.096 1.00 0.00 H ATOM 859 HB3 GLU A 112 12.837 31.903 -0.532 1.00 0.00 H ATOM 860 HG2 GLU A 112 14.011 33.759 -0.020 1.00 0.00 H ATOM 861 HG3 GLU A 112 12.730 34.417 1.025 1.00 0.00 H ATOM 862 H GLU A 112 10.188 32.705 1.758 1.00 0.00 H ATOM 863 N ASN A 113 10.153 30.882 -1.233 1.00 64.92 N ATOM 864 CA ASN A 113 9.830 29.922 -2.291 1.00 65.76 C ATOM 865 C ASN A 113 8.596 30.261 -3.152 1.00 68.64 C ATOM 866 O ASN A 113 8.530 29.829 -4.294 1.00 71.72 O ATOM 867 CB ASN A 113 9.665 28.515 -1.703 1.00 61.55 C ATOM 868 CG ASN A 113 10.885 28.057 -0.935 1.00 58.94 C ATOM 869 OD1 ASN A 113 12.019 28.335 -1.320 1.00 63.10 O ATOM 870 ND2 ASN A 113 10.659 27.359 0.160 1.00 52.92 N ATOM 871 HA ASN A 113 10.682 29.974 -2.969 1.00 0.00 H ATOM 872 HB2 ASN A 113 8.808 28.517 -1.029 1.00 0.00 H ATOM 873 HB3 ASN A 113 9.483 27.815 -2.518 1.00 0.00 H ATOM 874 HD22 ASN A 113 9.683 27.146 0.449 1.00 0.00 H ATOM 875 HD21 ASN A 113 11.457 27.021 0.735 1.00 0.00 H ATOM 876 H ASN A 113 10.030 30.596 -0.241 1.00 0.00 H ATOM 877 N LYS A 114 7.622 31.007 -2.633 1.00 69.15 N ATOM 878 CA LYS A 114 6.425 31.323 -3.431 1.00 71.76 C ATOM 879 C LYS A 114 6.794 32.080 -4.704 1.00 77.57 C ATOM 880 O LYS A 114 6.172 31.884 -5.748 1.00 80.57 O ATOM 881 CB LYS A 114 5.397 32.125 -2.618 1.00 71.59 C ATOM 882 CG LYS A 114 4.746 31.318 -1.486 1.00 67.66 C ATOM 883 CD LYS A 114 3.529 32.013 -0.863 1.00 68.58 C ATOM 884 CE LYS A 114 2.922 31.140 0.253 1.00 64.82 C ATOM 885 NZ LYS A 114 1.676 31.693 0.872 1.00 64.65 N ATOM 886 HA LYS A 114 5.969 30.373 -3.711 1.00 0.00 H ATOM 887 HB2 LYS A 114 5.900 32.988 -2.182 1.00 0.00 H ATOM 888 HB3 LYS A 114 4.613 32.466 -3.294 1.00 0.00 H ATOM 889 HG2 LYS A 114 4.427 30.356 -1.887 1.00 0.00 H ATOM 890 HG3 LYS A 114 5.489 31.157 -0.705 1.00 0.00 H ATOM 891 HD2 LYS A 114 3.838 32.970 -0.442 1.00 0.00 H ATOM 892 HD3 LYS A 114 2.778 32.183 -1.635 1.00 0.00 H ATOM 893 HE2 LYS A 114 3.669 31.024 1.038 1.00 0.00 H ATOM 894 HE3 LYS A 114 2.687 30.163 -0.170 1.00 0.00 H ATOM 895 HZ1 LYS A 114 1.882 32.621 1.294 1.00 0.00 H ATOM 896 HZ2 LYS A 114 0.944 31.799 0.140 1.00 0.00 H ATOM 897 HZ3 LYS A 114 1.339 31.042 1.610 1.00 0.00 H ATOM 898 H LYS A 114 7.707 31.367 -1.661 1.00 0.00 H TER 899 LYS A 114 HETATM 900 O HOH 1 8.645 22.399 3.789 1.00 45.51 O HETATM 901 O HOH 2 8.993 17.607 7.352 1.00 34.11 O HETATM 902 O HOH 3 8.506 18.886 3.692 1.00 40.68 O HETATM 903 O HOH 4 -3.074 24.319 17.222 1.00 49.62 O HETATM 904 O HOH 5 7.235 27.579 23.085 1.00 64.29 O HETATM 905 O HOH 6 8.695 11.305 10.869 1.00 48.63 O HETATM 906 O HOH 7 7.831 11.238 13.803 1.00 54.70 O HETATM 907 O HOH 8 8.881 12.411 19.487 1.00 42.06 O HETATM 908 O HOH 9 12.785 15.319 16.082 1.00 36.74 O HETATM 909 O HOH 10 18.891 14.913 13.028 1.00 36.23 O HETATM 910 O HOH 11 18.202 17.407 12.145 1.00 40.81 O HETATM 911 O HOH 12 15.554 18.496 22.109 1.00 54.91 O HETATM 912 O HOH 13 10.248 24.143 5.048 1.00 47.50 O HETATM 913 O HOH 14 11.290 20.852 5.827 1.00 53.54 O HETATM 914 O HOH 15 12.822 26.957 11.535 1.00 39.61 O HETATM 915 O HOH 16 12.871 15.989 7.525 1.00 30.49 O HETATM 916 O HOH 17 11.176 13.817 7.392 1.00 43.66 O HETATM 917 O HOH 18 11.446 17.968 6.331 1.00 42.42 O HETATM 918 O HOH 19 5.397 17.401 6.221 1.00 43.00 O HETATM 919 O HOH 20 9.626 13.698 9.963 1.00 43.47 O HETATM 920 O HOH 21 -3.821 19.555 6.875 1.00 45.90 O HETATM 921 O HOH 22 19.133 16.891 15.991 1.00 43.90 O HETATM 922 O HOH 23 -6.309 20.807 15.598 1.00 56.07 O HETATM 923 O HOH 24 12.966 26.605 8.851 1.00 49.08 O HETATM 924 O HOH 25 0.529 15.527 8.597 1.00 55.19 O HETATM 925 O HOH 26 -0.680 17.638 21.280 1.00 51.53 O HETATM 926 O HOH 27 2.949 15.143 26.083 1.00 54.71 O HETATM 927 O HOH 28 0.677 14.773 24.113 1.00 45.07 O HETATM 928 N LYS A 29 17.881 30.521 22.914 1.00 0.24 N HETATM 929 CA LYS A 29 17.581 29.115 22.526 1.00 0.06 C HETATM 930 C LYS A 29 16.071 28.929 22.429 1.00 0.23 C HETATM 931 O LYS A 29 15.306 29.502 23.215 1.00 -0.39 O HETATM 932 N LYS A 29 15.641 28.124 21.465 1.00 -0.26 N HETATM 933 CA LYS A 29 14.211 27.950 21.192 1.00 0.13 C HETATM 934 C LYS A 29 13.712 26.685 21.887 1.00 0.20 C HETATM 935 O LYS A 29 14.309 25.614 21.737 1.00 -0.39 O HETATM 936 N LYS A 29 12.621 26.815 22.642 1.00 -0.26 N HETATM 937 CA LYS A 29 12.088 25.710 23.456 1.00 0.16 C HETATM 938 C LYS A 29 10.569 25.508 23.282 1.00 0.21 C HETATM 939 O LYS A 29 9.852 26.419 22.852 1.00 -0.39 O HETATM 940 N LYS A 29 10.089 24.314 23.628 1.00 -0.26 N HETATM 941 CA LYS A 29 8.653 24.006 23.593 1.00 0.13 C HETATM 942 C LYS A 29 8.339 22.662 24.256 1.00 0.20 C HETATM 943 O LYS A 29 9.223 21.792 24.378 1.00 -0.39 O HETATM 944 N LYS A 29 7.078 22.515 24.685 1.00 -0.26 N HETATM 945 CA LYS A 29 6.539 21.244 25.183 1.00 0.13 C HETATM 946 C LYS A 29 6.465 20.275 24.001 1.00 0.20 C HETATM 947 O LYS A 29 5.962 20.657 22.950 1.00 -0.39 O HETATM 948 N LYS A 29 6.957 19.046 24.180 1.00 -0.26 N HETATM 949 CA LYS A 29 6.794 17.980 23.202 1.00 0.13 C HETATM 950 CB LYS A 29 8.043 17.099 23.224 1.00 -0.01 C HETATM 951 CG LYS A 29 7.962 15.973 22.199 1.00 -0.04 C HETATM 952 CD LYS A 29 9.337 15.426 21.798 1.00 -0.01 C HETATM 953 CE LYS A 29 10.006 14.592 22.880 1.00 -0.03 C HETATM 954 NZ LYS A 29 11.431 14.288 22.605 1.00 0.24 N HETATM 955 CM1 LYS A 29 11.640 13.602 21.318 1.00 -0.04 C HETATM 956 H LYS A 29 11.095 12.658 21.318 1.00 0.08 H HETATM 957 H LYS A 29 11.275 14.233 20.508 1.00 0.08 H HETATM 958 H LYS A 29 12.704 13.409 21.179 1.00 0.08 H HETATM 959 CM2 LYS A 29 11.911 13.390 23.655 1.00 -0.04 C HETATM 960 H LYS A 29 11.809 13.879 24.624 1.00 0.08 H HETATM 961 H LYS A 29 11.321 12.474 23.645 1.00 0.08 H HETATM 962 H LYS A 29 12.959 13.151 23.475 1.00 0.08 H HETATM 963 CM3 LYS A 29 12.250 15.513 22.619 1.00 -0.04 C HETATM 964 H LYS A 29 11.887 16.200 21.855 1.00 0.08 H HETATM 965 H LYS A 29 12.178 15.986 23.599 1.00 0.08 H HETATM 966 H LYS A 29 13.289 15.256 22.414 1.00 0.08 H HETATM 967 H LYS A 29 9.475 13.642 22.933 1.00 0.08 H HETATM 968 H LYS A 29 9.969 15.168 23.805 1.00 0.08 H HETATM 969 H LYS A 29 9.983 16.282 21.602 1.00 0.03 H HETATM 970 H LYS A 29 9.190 14.779 20.933 1.00 0.03 H HETATM 971 H LYS A 29 7.490 16.374 21.302 1.00 0.03 H HETATM 972 H LYS A 29 7.398 15.155 22.648 1.00 0.03 H HETATM 973 H LYS A 29 8.130 16.654 24.215 1.00 0.03 H HETATM 974 H LYS A 29 8.905 17.721 22.981 1.00 0.03 H HETATM 975 C LYS A 29 5.552 17.164 23.479 1.00 0.20 C HETATM 976 O LYS A 29 5.385 16.663 24.582 1.00 -0.39 O HETATM 977 N LYS A 29 4.672 17.027 22.482 1.00 -0.26 N HETATM 978 CA LYS A 29 3.469 16.182 22.582 1.00 0.15 C HETATM 979 C LYS A 29 3.863 14.705 22.500 1.00 0.21 C HETATM 980 O LYS A 29 4.382 14.258 21.488 1.00 -0.39 O HETATM 981 N LYS A 29 3.592 13.937 23.542 1.00 -0.26 N HETATM 982 CA LYS A 29 3.890 12.504 23.510 1.00 0.16 C HETATM 983 C LYS A 29 2.630 11.652 23.254 1.00 0.21 C HETATM 984 O LYS A 29 2.716 10.455 23.015 1.00 -0.39 O HETATM 985 N LYS A 29 1.461 12.274 23.324 1.00 -0.27 N HETATM 986 CA LYS A 29 0.222 11.562 23.078 1.00 0.12 C HETATM 987 C LYS A 29 -0.279 11.846 21.684 1.00 0.20 C HETATM 988 O LYS A 29 0.509 12.038 20.744 1.00 -0.39 O HETATM 989 N LYS A 29 -1.601 11.890 21.559 1.00 -0.27 N HETATM 990 CA LYS A 29 -2.235 12.195 20.287 1.00 0.12 C HETATM 991 C LYS A 29 -3.244 11.146 19.922 1.00 0.20 C HETATM 992 O LYS A 29 -3.529 10.233 20.713 1.00 -0.39 O HETATM 993 N LYS A 29 -3.791 11.295 18.729 1.00 -0.26 N HETATM 994 CA LYS A 29 -4.937 10.521 18.295 1.00 0.13 C HETATM 995 C LYS A 29 -4.563 9.036 18.318 1.00 0.20 C HETATM 996 O LYS A 29 -3.432 8.663 17.956 1.00 -0.39 O HETATM 997 N LYS A 29 -5.523 8.209 18.732 1.00 -0.27 N HETATM 998 CA LYS A 29 -5.301 6.799 19.055 1.00 0.09 C HETATM 999 C LYS A 29 -5.761 5.858 17.943 1.00 0.06 C HETATM 1000 O LYS A 29 -5.340 5.995 16.790 1.00 -0.57 O HETATM 1001 O LYS A 29 -6.577 4.934 18.204 1.00 -0.57 O HETATM 1002 CB LYS A 29 -6.014 6.450 20.371 1.00 -0.03 C HETATM 1003 H LYS A 29 -5.617 7.072 21.174 1.00 0.03 H HETATM 1004 H LYS A 29 -7.083 6.632 20.263 1.00 0.03 H HETATM 1005 H LYS A 29 -5.845 5.399 20.607 1.00 0.03 H HETATM 1006 H LYS A 29 -4.226 6.658 19.163 1.00 0.07 H HETATM 1007 H LYS A 29 -6.468 8.581 18.829 1.00 0.19 H HETATM 1008 CB LYS A 29 -5.394 10.981 16.895 1.00 -0.01 C HETATM 1009 CG LYS A 29 -6.918 11.102 16.747 1.00 -0.05 C HETATM 1010 CD LYS A 29 -7.352 11.258 15.282 1.00 -0.07 C HETATM 1011 H LYS A 29 -6.900 12.157 14.864 1.00 0.02 H HETATM 1012 H LYS A 29 -7.026 10.387 14.713 1.00 0.02 H HETATM 1013 H LYS A 29 -8.438 11.339 15.233 1.00 0.02 H HETATM 1014 H LYS A 29 -7.241 11.990 17.291 1.00 0.03 H HETATM 1015 H LYS A 29 -7.369 10.190 17.137 1.00 0.03 H HETATM 1016 H LYS A 29 -5.057 10.230 16.181 1.00 0.03 H HETATM 1017 H LYS A 29 -4.972 11.972 16.725 1.00 0.03 H HETATM 1018 H LYS A 29 -5.778 10.678 18.970 1.00 0.08 H HETATM 1019 H LYS A 29 -3.392 11.981 18.089 1.00 0.19 H HETATM 1020 H LYS A 29 -1.468 12.226 19.513 1.00 0.08 H HETATM 1021 H LYS A 29 -2.744 13.155 20.372 1.00 0.08 H HETATM 1022 H LYS A 29 -2.185 11.705 22.375 1.00 0.19 H HETATM 1023 H LYS A 29 -0.526 11.892 23.799 1.00 0.08 H HETATM 1024 H LYS A 29 0.401 10.492 23.180 1.00 0.08 H HETATM 1025 H LYS A 29 1.433 13.267 23.554 1.00 0.19 H HETATM 1026 CB LYS A 29 4.498 12.064 24.831 1.00 0.09 C HETATM 1027 OG1 LYS A 29 3.636 12.485 25.888 1.00 -0.39 O HETATM 1028 H LYS A 29 3.550 13.441 25.868 1.00 0.21 H HETATM 1029 CG2 LYS A 29 5.894 12.662 24.990 1.00 -0.03 C HETATM 1030 H LYS A 29 6.529 12.322 24.172 1.00 0.03 H HETATM 1031 H LYS A 29 5.826 13.750 24.971 1.00 0.03 H HETATM 1032 H LYS A 29 6.320 12.340 25.940 1.00 0.03 H HETATM 1033 H LYS A 29 4.598 10.979 24.859 1.00 0.06 H HETATM 1034 H LYS A 29 4.591 12.349 22.690 1.00 0.08 H HETATM 1035 H LYS A 29 3.171 14.347 24.376 1.00 0.19 H HETATM 1036 CB LYS A 29 2.493 16.457 21.427 1.00 0.08 C HETATM 1037 OG LYS A 29 1.934 17.756 21.444 1.00 -0.39 O HETATM 1038 H LYS A 29 2.637 18.407 21.383 1.00 0.21 H HETATM 1039 H LYS A 29 1.670 15.749 21.524 1.00 0.06 H HETATM 1040 H LYS A 29 3.055 16.359 20.498 1.00 0.06 H HETATM 1041 H LYS A 29 2.991 16.414 23.534 1.00 0.08 H HETATM 1042 H LYS A 29 4.841 17.531 21.611 1.00 0.19 H HETATM 1043 H LYS A 29 6.672 18.418 22.211 1.00 0.08 H HETATM 1044 H LYS A 29 7.469 18.846 25.039 1.00 0.19 H HETATM 1045 CB LYS A 29 5.109 21.418 25.744 1.00 -0.01 C HETATM 1046 CG LYS A 29 4.953 22.156 27.065 1.00 -0.05 C HETATM 1047 CD LYS A 29 3.474 22.181 27.528 1.00 -0.07 C HETATM 1048 H LYS A 29 2.868 22.685 26.776 1.00 0.02 H HETATM 1049 H LYS A 29 3.118 21.159 27.658 1.00 0.02 H HETATM 1050 H LYS A 29 3.400 22.716 28.475 1.00 0.02 H HETATM 1051 H LYS A 29 5.290 23.183 26.929 1.00 0.03 H HETATM 1052 H LYS A 29 5.544 21.640 27.822 1.00 0.03 H HETATM 1053 H LYS A 29 4.743 20.408 25.929 1.00 0.03 H HETATM 1054 H LYS A 29 4.578 22.022 25.008 1.00 0.03 H HETATM 1055 H LYS A 29 7.184 20.876 25.981 1.00 0.08 H HETATM 1056 H LYS A 29 6.462 23.328 24.664 1.00 0.19 H HETATM 1057 CB LYS A 29 8.134 24.005 22.158 1.00 -0.02 C HETATM 1058 H LYS A 29 8.294 24.988 21.714 1.00 0.03 H HETATM 1059 H LYS A 29 8.670 23.252 21.580 1.00 0.03 H HETATM 1060 H LYS A 29 7.069 23.774 22.159 1.00 0.03 H HETATM 1061 H LYS A 29 8.147 24.788 24.159 1.00 0.08 H HETATM 1062 H LYS A 29 10.741 23.589 23.927 1.00 0.19 H HETATM 1063 CB LYS A 29 12.367 25.955 24.957 1.00 0.09 C HETATM 1064 OG1 LYS A 29 11.492 26.979 25.444 1.00 -0.39 O HETATM 1065 H LYS A 29 10.580 26.701 25.328 1.00 0.21 H HETATM 1066 CG2 LYS A 29 13.843 26.369 25.201 1.00 -0.03 C HETATM 1067 H LYS A 29 14.504 25.576 24.852 1.00 0.03 H HETATM 1068 H LYS A 29 14.056 27.288 24.655 1.00 0.03 H HETATM 1069 H LYS A 29 14.002 26.533 26.267 1.00 0.03 H HETATM 1070 H LYS A 29 12.186 25.023 25.493 1.00 0.06 H HETATM 1071 H LYS A 29 12.598 24.813 23.104 1.00 0.08 H HETATM 1072 H LYS A 29 12.138 27.713 22.656 1.00 0.19 H HETATM 1073 CB LYS A 29 13.956 27.880 19.687 1.00 0.00 C HETATM 1074 CG LYS A 29 14.704 28.933 18.851 1.00 0.04 C HETATM 1075 CD LYS A 29 14.004 30.294 18.810 1.00 0.17 C HETATM 1076 OE1 LYS A 29 12.823 30.397 18.479 1.00 -0.40 O HETATM 1077 NE2 LYS A 29 14.750 31.344 19.117 1.00 -0.30 N HETATM 1078 H LYS A 29 14.349 32.281 19.084 1.00 0.18 H HETATM 1079 H LYS A 29 15.725 31.215 19.387 1.00 0.18 H HETATM 1080 H LYS A 29 14.755 28.561 17.828 1.00 0.05 H HETATM 1081 H LYS A 29 15.681 29.082 19.311 1.00 0.05 H HETATM 1082 H LYS A 29 12.891 28.060 19.540 1.00 0.03 H HETATM 1083 H LYS A 29 14.309 26.904 19.353 1.00 0.03 H HETATM 1084 H LYS A 29 13.664 28.808 21.582 1.00 0.08 H HETATM 1085 H LYS A 29 16.321 27.615 20.901 1.00 0.19 H HETATM 1086 CB LYS A 29 18.175 28.131 23.541 1.00 -0.00 C HETATM 1087 H LYS A 29 17.731 28.309 24.520 1.00 0.03 H HETATM 1088 H LYS A 29 17.962 27.110 23.224 1.00 0.03 H HETATM 1089 H LYS A 29 19.254 28.277 23.598 1.00 0.03 H HETATM 1090 H LYS A 29 18.035 28.911 21.556 1.00 0.11 H HETATM 1091 H LYS A 29 17.477 31.156 22.226 1.00 0.20 H HETATM 1092 H LYS A 29 17.479 30.712 23.832 1.00 0.20 H HETATM 1093 H LYS A 29 18.892 30.654 22.949 1.00 0.20 H CONECT 1 2 9 10 11 CONECT 9 1 CONECT 10 1 CONECT 11 1 CONECT 928 929 1091 1092 1093 CONECT 929 928 930 1086 1090 CONECT 930 929 931 932 CONECT 931 930 CONECT 932 930 933 1085 CONECT 933 932 934 1073 1084 CONECT 934 933 935 936 CONECT 935 934 CONECT 936 934 937 1072 CONECT 937 936 938 1063 1071 CONECT 938 937 939 940 CONECT 939 938 CONECT 940 938 941 1062 CONECT 941 940 942 1057 1061 CONECT 942 941 943 944 CONECT 943 942 CONECT 944 942 945 1056 CONECT 945 944 946 1045 1055 CONECT 946 945 947 948 CONECT 947 946 CONECT 948 946 949 1044 CONECT 949 948 950 975 1043 CONECT 950 949 951 973 974 CONECT 951 950 952 971 972 CONECT 952 951 953 969 970 CONECT 953 952 954 967 968 CONECT 954 953 955 959 963 CONECT 955 954 956 957 958 CONECT 956 955 CONECT 957 955 CONECT 958 955 CONECT 959 954 960 961 962 CONECT 960 959 CONECT 961 959 CONECT 962 959 CONECT 963 954 964 965 966 CONECT 964 963 CONECT 965 963 CONECT 966 963 CONECT 967 953 CONECT 968 953 CONECT 969 952 CONECT 970 952 CONECT 971 951 CONECT 972 951 CONECT 973 950 CONECT 974 950 CONECT 975 949 976 977 CONECT 976 975 CONECT 977 975 978 1042 CONECT 978 977 979 1036 1041 CONECT 979 978 980 981 CONECT 980 979 CONECT 981 979 982 1035 CONECT 982 981 983 1026 1034 CONECT 983 982 984 985 CONECT 984 983 CONECT 985 983 986 1025 CONECT 986 985 987 1023 1024 CONECT 987 986 988 989 CONECT 988 987 CONECT 989 987 990 1022 CONECT 990 989 991 1020 1021 CONECT 991 990 992 993 CONECT 992 991 CONECT 993 991 994 1019 CONECT 994 993 995 1008 1018 CONECT 995 994 996 997 CONECT 996 995 CONECT 997 995 998 1007 CONECT 998 997 999 1002 1006 CONECT 999 998 1000 1001 CONECT 1000 999 CONECT 1001 999 CONECT 1002 998 1003 1004 1005 CONECT 1003 1002 CONECT 1004 1002 CONECT 1005 1002 CONECT 1006 998 CONECT 1007 997 CONECT 1008 994 1009 1016 1017 CONECT 1009 1008 1010 1014 1015 CONECT 1010 1009 1011 1012 1013 CONECT 1011 1010 CONECT 1012 1010 CONECT 1013 1010 CONECT 1014 1009 CONECT 1015 1009 CONECT 1016 1008 CONECT 1017 1008 CONECT 1018 994 CONECT 1019 993 CONECT 1020 990 CONECT 1021 990 CONECT 1022 989 CONECT 1023 986 CONECT 1024 986 CONECT 1025 985 CONECT 1026 982 1027 1029 1033 CONECT 1027 1026 1028 CONECT 1028 1027 CONECT 1029 1026 1030 1031 1032 CONECT 1030 1029 CONECT 1031 1029 CONECT 1032 1029 CONECT 1033 1026 CONECT 1034 982 CONECT 1035 981 CONECT 1036 978 1037 1039 1040 CONECT 1037 1036 1038 CONECT 1038 1037 CONECT 1039 1036 CONECT 1040 1036 CONECT 1041 978 CONECT 1042 977 CONECT 1043 949 CONECT 1044 948 CONECT 1045 945 1046 1053 1054 CONECT 1046 1045 1047 1051 1052 CONECT 1047 1046 1048 1049 1050 CONECT 1048 1047 CONECT 1049 1047 CONECT 1050 1047 CONECT 1051 1046 CONECT 1052 1046 CONECT 1053 1045 CONECT 1054 1045 CONECT 1055 945 CONECT 1056 944 CONECT 1057 941 1058 1059 1060 CONECT 1058 1057 CONECT 1059 1057 CONECT 1060 1057 CONECT 1061 941 CONECT 1062 940 CONECT 1063 937 1064 1066 1070 CONECT 1064 1063 1065 CONECT 1065 1064 CONECT 1066 1063 1067 1068 1069 CONECT 1067 1066 CONECT 1068 1066 CONECT 1069 1066 CONECT 1070 1063 CONECT 1071 937 CONECT 1072 936 CONECT 1073 933 1074 1082 1083 CONECT 1074 1073 1075 1080 1081 CONECT 1075 1074 1076 1077 CONECT 1076 1075 CONECT 1077 1075 1078 1079 CONECT 1078 1077 CONECT 1079 1077 CONECT 1080 1074 CONECT 1081 1074 CONECT 1082 1073 CONECT 1083 1073 CONECT 1084 933 CONECT 1085 932 CONECT 1086 929 1087 1088 1089 CONECT 1087 1086 CONECT 1088 1086 CONECT 1089 1086 CONECT 1090 929 CONECT 1091 928 CONECT 1092 928 CONECT 1093 928 MASTER 0 0 0 0 0 0 0 0 1092 1 170 5 END
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Entry Information
PDB ID
3r93
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
M-phase phosphoprotein 8
Ligand Name
15-mer
EC.Number
E.C.-.-.-.-
Resolution
2.06(Å)
Affinity (Kd/Ki/IC50)
Kd=0.31uM
Release Year
2011
Protein/NA Sequence
Check fasta file
Primary Reference
(2011) PLoS ONE Vol. 6: pp. e25104
Ligand Properties
Formula
C
4
8
H
8
8
N
1
4
O
1
7
Molecular Weight
1133.300
Exact Mass
1132.650
No. of atoms
167
No. of bonds
166
Polar Surface Area
488.82
LOGP Value
-6.62 (
Computed with XLOGP3
)
-3.17 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 16
No. of Hydrogen Bond Acceptors: 17
No. of Rotatable Bonds: 51
No. of Nitrogen and Oxygen Atoms: 31
No. of Rings: 0
Canonical SMILES
CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC)[C@H](O)C)CO)CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC(=O)N)C
InChI String
InChI=1S/C48H86N14O17/c1-11-15-29(41(71)54-26(5)48(78)79)55-36(68)22-51-35(67)21-52-46(76)37(27(6)64)60-45(75)33(23-63)59-43(73)31(17-13-14-20-62(8,9)10)58-42(72)30(16-12-2)57-40(70)25(4)53-47(77)38(28(7)65)61-44(74)32(18-19-34(50)66)56-39(69)24(3)49/h24-33,37-38,63-65H,11-23,49H2,1-10H3,(H13-,50,51,52,53,54,55,56,57,58,59,60,61,66,67,68,69,70,71,72,73,74,75,76,77,78,79)/p+2/t24-,25-,26-,27+,28+,29-,30-,31-,32-,33-,37-,38-/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):
Q99549
Q71DI3
Entrez Gene ID
NCBI Entrez Gene ID:
54737
126961
333932
653604
ASD
Information of known allosteric effects of PDB entries
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