Browse entries in the PDBbind-CN Database
HEADER 4OGN_COMPLEX COMPND 4OGN_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 100 ASP GLY ALA VAL THR THR SER GLN ILE PRO ALA SER GLU SEQRES 2 A 100 GLN GLU THR LEU VAL ARG PRO LYS PRO LEU LEU LEU LYS SEQRES 3 A 100 LEU LEU LYS SER VAL GLY ALA GLN LYS ASP THR TYR THR SEQRES 4 A 100 MET LYS GLU VAL LEU PHE TYR LEU GLY GLN TYR ILE MET SEQRES 5 A 100 THR LYS ARG LEU TYR ASP GLU LYS GLN GLN HIS ILE VAL SEQRES 6 A 100 TYR CYS SER ASN ASP LEU LEU GLY ASP LEU PHE GLY VAL SEQRES 7 A 100 PRO SER PHE SER VAL LYS GLU HIS ARG LYS ILE TYR THR SEQRES 8 A 100 MET ILE TYR ARG ASN LEU VAL VAL VAL HET UNN A 250 81 ATOM 1 N ASP A 11 4.494 -8.688 0.403 1.00 29.18 N ATOM 2 CA ASP A 11 5.642 -9.199 1.193 1.00 26.66 C ATOM 3 C ASP A 11 5.277 -10.535 1.845 1.00 31.91 C ATOM 4 O ASP A 11 4.107 -10.898 1.948 1.00 26.88 O ATOM 5 CB ASP A 11 6.132 -8.222 2.285 1.00 38.79 C ATOM 6 CG ASP A 11 7.697 -8.180 2.413 1.00 45.83 C ATOM 7 OD1 ASP A 11 8.429 -9.156 2.018 1.00 26.12 O ATOM 8 OD2 ASP A 11 8.190 -7.125 2.901 1.00 56.15 O ATOM 9 HN3 ASP A 11 3.676 -8.550 1.031 1.00 0.00 H ATOM 10 HN2 ASP A 11 4.251 -9.376 -0.338 1.00 0.00 H ATOM 11 HN1 ASP A 11 4.753 -7.781 -0.035 1.00 0.00 H ATOM 12 N GLY A 12 6.301 -11.300 2.200 1.00 23.29 N ATOM 13 CA GLY A 12 6.139 -12.693 2.602 1.00 16.88 C ATOM 14 C GLY A 12 7.509 -13.374 2.666 1.00 16.49 C ATOM 15 O GLY A 12 8.574 -12.788 2.354 1.00 16.50 O ATOM 16 H GLY A 12 7.257 -10.891 2.191 1.00 0.00 H ATOM 17 N ALA A 13 7.515 -14.663 2.995 1.00 13.16 N ATOM 18 CA ALA A 13 8.689 -15.547 3.079 1.00 14.03 C ATOM 19 C ALA A 13 8.376 -17.014 2.649 1.00 14.92 C ATOM 20 O ALA A 13 7.221 -17.519 2.811 1.00 16.12 O ATOM 21 CB ALA A 13 9.299 -15.516 4.534 1.00 16.05 C ATOM 22 H ALA A 13 6.593 -15.091 3.216 1.00 0.00 H ATOM 23 N VAL A 14 9.353 -17.726 2.109 1.00 15.35 N ATOM 24 CA VAL A 14 9.242 -19.175 1.760 1.00 14.99 C ATOM 25 C VAL A 14 10.528 -19.814 2.311 1.00 17.47 C ATOM 26 O VAL A 14 11.677 -19.419 1.916 1.00 15.98 O ATOM 27 CB VAL A 14 9.052 -19.401 0.193 1.00 17.88 C ATOM 28 CG1 VAL A 14 9.216 -20.870 -0.170 1.00 27.29 C ATOM 29 CG2 VAL A 14 7.647 -19.001 -0.210 1.00 17.66 C ATOM 30 H VAL A 14 10.255 -17.246 1.915 1.00 0.00 H ATOM 31 N THR A 15 10.364 -20.819 3.179 1.00 16.94 N ATOM 32 CA THR A 15 11.478 -21.517 3.879 1.00 15.49 C ATOM 33 C THR A 15 11.569 -23.031 3.618 1.00 14.09 C ATOM 34 O THR A 15 10.632 -23.617 3.009 1.00 15.96 O ATOM 35 CB THR A 15 11.454 -21.291 5.351 1.00 19.85 C ATOM 36 OG1 THR A 15 10.216 -21.842 5.883 1.00 21.77 O ATOM 37 CG2 THR A 15 11.512 -19.778 5.647 1.00 18.81 C ATOM 38 HG1 THR A 15 9.445 -21.389 5.458 1.00 0.00 H ATOM 39 H THR A 15 9.393 -21.134 3.378 1.00 0.00 H ATOM 40 N THR A 16 12.723 -23.645 3.951 1.00 14.29 N ATOM 41 CA THR A 16 13.002 -25.074 3.682 1.00 13.98 C ATOM 42 C THR A 16 13.872 -25.705 4.759 1.00 15.65 C ATOM 43 O THR A 16 14.739 -25.034 5.288 1.00 17.15 O ATOM 44 CB THR A 16 13.674 -25.301 2.333 1.00 14.82 C ATOM 45 OG1 THR A 16 14.124 -26.667 2.245 1.00 15.12 O ATOM 46 CG2 THR A 16 14.881 -24.351 2.161 1.00 14.84 C ATOM 47 HG1 THR A 16 14.560 -26.814 1.369 1.00 0.00 H ATOM 48 H THR A 16 13.459 -23.082 4.424 1.00 0.00 H ATOM 49 N SER A 17 13.678 -26.996 5.051 1.00 14.53 N ATOM 50 CA SER A 17 14.589 -27.759 5.884 1.00 13.62 C ATOM 51 C SER A 17 15.860 -28.256 5.251 1.00 13.58 C ATOM 52 O SER A 17 16.770 -28.801 5.929 1.00 16.52 O ATOM 53 CB SER A 17 13.849 -28.970 6.531 1.00 18.52 C ATOM 54 OG SER A 17 13.431 -29.818 5.476 1.00 21.61 O ATOM 55 HG SER A 17 14.223 -30.125 4.967 1.00 0.00 H ATOM 56 H SER A 17 12.839 -27.473 4.665 1.00 0.00 H ATOM 57 N GLN A 18 16.035 -28.075 3.945 1.00 13.51 N ATOM 58 CA GLN A 18 17.255 -28.530 3.257 1.00 13.88 C ATOM 59 C GLN A 18 18.453 -27.573 3.437 1.00 14.88 C ATOM 60 O GLN A 18 19.592 -27.935 3.024 1.00 17.42 O ATOM 61 CB GLN A 18 16.941 -28.689 1.765 1.00 14.17 C ATOM 62 CG GLN A 18 15.915 -29.795 1.496 1.00 13.26 C ATOM 63 CD GLN A 18 15.783 -30.041 0.027 1.00 11.94 C ATOM 64 OE1 GLN A 18 16.729 -29.830 -0.746 1.00 14.58 O ATOM 65 NE2 GLN A 18 14.589 -30.454 -0.393 1.00 13.67 N ATOM 66 HE22 GLN A 18 13.825 -30.618 0.293 1.00 0.00 H ATOM 67 HE21 GLN A 18 14.421 -30.613 -1.407 1.00 0.00 H ATOM 68 H GLN A 18 15.291 -27.600 3.395 1.00 0.00 H ATOM 69 N ILE A 19 18.195 -26.361 3.921 1.00 12.44 N ATOM 70 CA ILE A 19 19.222 -25.275 3.967 1.00 14.96 C ATOM 71 C ILE A 19 19.222 -24.768 5.412 1.00 14.21 C ATOM 72 O ILE A 19 18.135 -24.662 5.985 1.00 13.87 O ATOM 73 CB ILE A 19 18.785 -24.054 3.081 1.00 14.33 C ATOM 74 CG1 ILE A 19 18.540 -24.453 1.638 1.00 15.39 C ATOM 75 CG2 ILE A 19 19.827 -22.907 3.139 1.00 13.66 C ATOM 76 CD1 ILE A 19 19.856 -24.765 0.916 1.00 16.15 C ATOM 77 H ILE A 19 17.240 -26.161 4.282 1.00 0.00 H ATOM 78 N PRO A 20 20.413 -24.479 6.006 1.00 12.71 N ATOM 79 CA PRO A 20 20.391 -24.040 7.410 1.00 12.66 C ATOM 80 C PRO A 20 19.512 -22.764 7.540 1.00 13.98 C ATOM 81 O PRO A 20 19.495 -21.846 6.680 1.00 13.36 O ATOM 82 CB PRO A 20 21.877 -23.670 7.668 1.00 16.03 C ATOM 83 CG PRO A 20 22.698 -24.563 6.789 1.00 16.16 C ATOM 84 CD PRO A 20 21.803 -24.666 5.507 1.00 13.31 C ATOM 85 N ALA A 21 18.773 -22.632 8.657 1.00 13.56 N ATOM 86 CA ALA A 21 17.875 -21.496 8.846 1.00 11.96 C ATOM 87 C ALA A 21 18.661 -20.154 8.783 1.00 14.64 C ATOM 88 O ALA A 21 18.139 -19.158 8.211 1.00 12.27 O ATOM 89 CB ALA A 21 17.161 -21.686 10.169 1.00 14.51 C ATOM 90 H ALA A 21 18.843 -23.355 9.402 1.00 0.00 H ATOM 91 N SER A 22 19.898 -20.107 9.304 1.00 13.82 N ATOM 92 CA SER A 22 20.617 -18.823 9.353 1.00 12.01 C ATOM 93 C SER A 22 20.970 -18.348 7.934 1.00 12.59 C ATOM 94 O SER A 22 21.084 -17.118 7.669 1.00 13.79 O ATOM 95 CB SER A 22 21.906 -18.963 10.141 1.00 13.73 C ATOM 96 OG SER A 22 22.583 -17.718 10.280 1.00 15.18 O ATOM 97 HG SER A 22 23.416 -17.853 10.798 1.00 0.00 H ATOM 98 H SER A 22 20.345 -20.972 9.670 1.00 0.00 H ATOM 99 N GLU A 23 21.268 -19.320 7.064 1.00 11.59 N ATOM 100 CA GLU A 23 21.561 -18.958 5.681 1.00 11.28 C ATOM 101 C GLU A 23 20.353 -18.291 4.992 1.00 10.85 C ATOM 102 O GLU A 23 20.530 -17.414 4.139 1.00 13.06 O ATOM 103 CB GLU A 23 22.067 -20.189 4.933 1.00 12.03 C ATOM 104 CG GLU A 23 22.576 -19.842 3.535 1.00 11.51 C ATOM 105 CD GLU A 23 23.238 -20.981 2.823 1.00 11.86 C ATOM 106 OE1 GLU A 23 23.287 -22.098 3.366 1.00 13.32 O ATOM 107 OE2 GLU A 23 23.622 -20.758 1.665 1.00 13.73 O ATOM 108 H GLU A 23 21.290 -20.314 7.368 1.00 0.00 H ATOM 109 N GLN A 24 19.149 -18.680 5.398 1.00 11.57 N ATOM 110 CA GLN A 24 17.906 -18.093 4.836 1.00 10.88 C ATOM 111 C GLN A 24 17.644 -16.635 5.275 1.00 11.96 C ATOM 112 O GLN A 24 16.790 -15.928 4.702 1.00 12.80 O ATOM 113 CB GLN A 24 16.708 -19.039 5.033 1.00 13.04 C ATOM 114 CG GLN A 24 16.978 -20.450 4.523 1.00 12.87 C ATOM 115 CD GLN A 24 15.863 -21.469 4.809 1.00 13.37 C ATOM 116 OE1 GLN A 24 14.721 -21.361 4.306 1.00 14.93 O ATOM 117 NE2 GLN A 24 16.190 -22.507 5.597 1.00 15.59 N ATOM 118 HE22 GLN A 24 17.146 -22.572 6.002 1.00 0.00 H ATOM 119 HE21 GLN A 24 15.487 -23.246 5.802 1.00 0.00 H ATOM 120 H GLN A 24 19.075 -19.416 6.129 1.00 0.00 H ATOM 121 N GLU A 25 18.399 -16.167 6.289 1.00 13.07 N ATOM 122 CA GLU A 25 18.313 -14.776 6.758 1.00 12.15 C ATOM 123 C GLU A 25 19.426 -13.888 6.161 1.00 11.59 C ATOM 124 O GLU A 25 19.474 -12.656 6.443 1.00 14.23 O ATOM 125 CB GLU A 25 18.456 -14.714 8.287 1.00 13.40 C ATOM 126 CG GLU A 25 17.409 -15.542 9.022 1.00 13.14 C ATOM 127 CD GLU A 25 16.023 -14.983 8.845 1.00 17.78 C ATOM 128 OE1 GLU A 25 15.820 -13.766 8.591 1.00 27.21 O ATOM 129 OE2 GLU A 25 15.071 -15.804 8.911 1.00 24.76 O ATOM 130 H GLU A 25 19.066 -16.813 6.757 1.00 0.00 H ATOM 131 N THR A 26 20.312 -14.468 5.330 1.00 12.46 N ATOM 132 CA THR A 26 21.414 -13.703 4.707 1.00 13.33 C ATOM 133 C THR A 26 20.863 -12.454 3.992 1.00 11.95 C ATOM 134 O THR A 26 19.844 -12.572 3.273 1.00 13.04 O ATOM 135 CB THR A 26 22.194 -14.592 3.699 1.00 13.67 C ATOM 136 OG1 THR A 26 22.720 -15.757 4.358 1.00 13.13 O ATOM 137 CG2 THR A 26 23.322 -13.841 2.957 1.00 13.44 C ATOM 138 HG1 THR A 26 21.974 -16.283 4.741 1.00 0.00 H ATOM 139 H THR A 26 20.219 -15.482 5.120 1.00 0.00 H ATOM 140 N LEU A 27 21.476 -11.262 4.186 1.00 13.21 N ATOM 141 CA LEU A 27 21.039 -10.009 3.530 1.00 12.36 C ATOM 142 C LEU A 27 21.769 -9.873 2.204 1.00 14.91 C ATOM 143 O LEU A 27 23.018 -10.128 2.082 1.00 12.92 O ATOM 144 CB LEU A 27 21.383 -8.760 4.345 1.00 14.39 C ATOM 145 CG LEU A 27 20.478 -8.539 5.540 1.00 16.19 C ATOM 146 CD1 LEU A 27 21.016 -7.373 6.438 1.00 21.83 C ATOM 147 CD2 LEU A 27 18.993 -8.277 5.163 1.00 16.84 C ATOM 148 H LEU A 27 22.294 -11.225 4.827 1.00 0.00 H ATOM 149 N VAL A 28 21.006 -9.488 1.191 1.00 11.21 N ATOM 150 CA VAL A 28 21.513 -9.517 -0.168 1.00 12.81 C ATOM 151 C VAL A 28 20.973 -8.272 -0.905 1.00 14.02 C ATOM 152 O VAL A 28 19.821 -7.791 -0.665 1.00 14.21 O ATOM 153 CB VAL A 28 21.118 -10.900 -0.872 1.00 13.33 C ATOM 154 CG1 VAL A 28 21.779 -12.137 -0.232 1.00 12.40 C ATOM 155 CG2 VAL A 28 19.575 -11.065 -1.030 1.00 14.20 C ATOM 156 H VAL A 28 20.035 -9.162 1.372 1.00 0.00 H ATOM 157 N ARG A 29 21.743 -7.829 -1.901 1.00 14.35 N ATOM 158 CA ARG A 29 21.349 -6.711 -2.769 1.00 16.57 C ATOM 159 C ARG A 29 21.292 -7.253 -4.186 1.00 14.15 C ATOM 160 O ARG A 29 22.334 -7.456 -4.829 1.00 14.74 O ATOM 161 CB ARG A 29 22.376 -5.557 -2.616 1.00 15.40 C ATOM 162 CG ARG A 29 22.128 -4.839 -1.268 1.00 18.12 C ATOM 163 CD ARG A 29 23.159 -3.787 -0.908 1.00 25.18 C ATOM 164 NE ARG A 29 22.852 -3.304 0.452 1.00 21.41 N ATOM 165 CZ ARG A 29 23.754 -2.948 1.372 1.00 20.35 C ATOM 166 NH1 ARG A 29 25.078 -2.984 1.117 1.00 25.56 N ATOM 167 NH2 ARG A 29 23.310 -2.543 2.566 1.00 25.19 N ATOM 168 HE ARG A 29 21.849 -3.235 0.717 1.00 0.00 H ATOM 169 HH12 ARG A 29 25.757 -2.701 1.852 1.00 0.00 H ATOM 170 HH11 ARG A 29 25.420 -3.295 0.185 1.00 0.00 H ATOM 171 HH22 ARG A 29 23.986 -2.259 3.303 1.00 0.00 H ATOM 172 HH21 ARG A 29 22.288 -2.512 2.758 1.00 0.00 H ATOM 173 H ARG A 29 22.658 -8.294 -2.069 1.00 0.00 H ATOM 174 N PRO A 30 20.077 -7.604 -4.672 1.00 14.91 N ATOM 175 CA PRO A 30 19.906 -8.115 -6.044 1.00 13.98 C ATOM 176 C PRO A 30 20.538 -7.223 -7.118 1.00 15.53 C ATOM 177 O PRO A 30 20.478 -5.990 -7.038 1.00 15.76 O ATOM 178 CB PRO A 30 18.406 -8.211 -6.211 1.00 14.00 C ATOM 179 CG PRO A 30 17.879 -8.494 -4.820 1.00 16.10 C ATOM 180 CD PRO A 30 18.765 -7.548 -3.982 1.00 14.91 C ATOM 181 N LYS A 31 21.209 -7.879 -8.067 1.00 13.29 N ATOM 182 CA LYS A 31 21.689 -7.195 -9.252 1.00 12.86 C ATOM 183 C LYS A 31 20.408 -6.852 -10.083 1.00 14.65 C ATOM 184 O LYS A 31 19.247 -7.201 -9.713 1.00 14.74 O ATOM 185 CB LYS A 31 22.704 -8.151 -9.920 1.00 15.89 C ATOM 186 CG LYS A 31 24.040 -8.233 -9.223 1.00 16.05 C ATOM 187 CD LYS A 31 24.960 -9.272 -9.922 1.00 22.99 C ATOM 188 CE LYS A 31 26.210 -9.430 -9.190 1.00 25.80 C ATOM 189 NZ LYS A 31 26.969 -10.564 -9.810 1.00 35.66 N ATOM 190 HZ1 LYS A 31 26.403 -11.434 -9.747 1.00 0.00 H ATOM 191 HZ2 LYS A 31 27.162 -10.346 -10.808 1.00 0.00 H ATOM 192 HZ3 LYS A 31 27.867 -10.696 -9.303 1.00 0.00 H ATOM 193 H LYS A 31 21.390 -8.897 -7.955 1.00 0.00 H ATOM 194 N PRO A 32 20.559 -6.124 -11.189 1.00 15.32 N ATOM 195 CA PRO A 32 19.363 -5.517 -11.788 1.00 13.37 C ATOM 196 C PRO A 32 18.262 -6.484 -12.285 1.00 14.91 C ATOM 197 O PRO A 32 17.050 -6.176 -12.104 1.00 14.94 O ATOM 198 CB PRO A 32 19.941 -4.698 -12.935 1.00 16.51 C ATOM 199 CG PRO A 32 21.273 -4.300 -12.402 1.00 16.17 C ATOM 200 CD PRO A 32 21.784 -5.522 -11.697 1.00 17.82 C ATOM 201 N LEU A 33 18.606 -7.614 -12.891 1.00 16.01 N ATOM 202 CA LEU A 33 17.530 -8.526 -13.371 1.00 18.31 C ATOM 203 C LEU A 33 16.714 -9.103 -12.186 1.00 16.23 C ATOM 204 O LEU A 33 15.469 -9.124 -12.175 1.00 15.86 O ATOM 205 CB LEU A 33 18.068 -9.642 -14.293 1.00 18.31 C ATOM 206 CG LEU A 33 16.958 -10.590 -14.767 1.00 21.29 C ATOM 207 CD1 LEU A 33 15.730 -9.883 -15.435 1.00 18.77 C ATOM 208 CD2 LEU A 33 17.526 -11.678 -15.713 1.00 24.54 C ATOM 209 H LEU A 33 19.608 -7.858 -13.028 1.00 0.00 H ATOM 210 N LEU A 34 17.402 -9.635 -11.202 1.00 14.72 N ATOM 211 CA LEU A 34 16.677 -10.208 -10.065 1.00 14.50 C ATOM 212 C LEU A 34 15.809 -9.133 -9.404 1.00 17.65 C ATOM 213 O LEU A 34 14.632 -9.377 -9.011 1.00 16.16 O ATOM 214 CB LEU A 34 17.733 -10.763 -9.108 1.00 13.29 C ATOM 215 CG LEU A 34 17.169 -11.311 -7.802 1.00 13.18 C ATOM 216 CD1 LEU A 34 16.222 -12.500 -8.119 1.00 18.60 C ATOM 217 CD2 LEU A 34 18.295 -11.845 -6.926 1.00 15.95 C ATOM 218 H LEU A 34 18.442 -9.649 -11.229 1.00 0.00 H ATOM 219 N LEU A 35 16.355 -7.916 -9.300 1.00 14.89 N ATOM 220 CA LEU A 35 15.586 -6.833 -8.660 1.00 15.45 C ATOM 221 C LEU A 35 14.284 -6.500 -9.424 1.00 15.92 C ATOM 222 O LEU A 35 13.189 -6.281 -8.852 1.00 17.36 O ATOM 223 CB LEU A 35 16.466 -5.578 -8.477 1.00 18.03 C ATOM 224 CG LEU A 35 15.843 -4.428 -7.680 1.00 17.15 C ATOM 225 CD1 LEU A 35 15.556 -4.941 -6.236 1.00 21.79 C ATOM 226 CD2 LEU A 35 16.869 -3.293 -7.678 1.00 21.53 C ATOM 227 H LEU A 35 17.311 -7.736 -9.667 1.00 0.00 H ATOM 228 N LYS A 36 14.392 -6.463 -10.737 1.00 16.00 N ATOM 229 CA LYS A 36 13.192 -6.273 -11.561 1.00 16.35 C ATOM 230 C LYS A 36 12.115 -7.339 -11.361 1.00 17.16 C ATOM 231 O LYS A 36 10.898 -7.018 -11.284 1.00 17.59 O ATOM 232 CB LYS A 36 13.587 -6.233 -13.028 1.00 17.13 C ATOM 233 CG LYS A 36 12.331 -6.055 -13.932 1.00 21.13 C ATOM 234 CD LYS A 36 12.081 -4.583 -14.176 1.00 36.04 C ATOM 235 H LYS A 36 15.323 -6.568 -11.187 1.00 0.00 H ATOM 236 N LEU A 37 12.512 -8.615 -11.272 1.00 17.57 N ATOM 237 CA LEU A 37 11.489 -9.681 -11.111 1.00 17.43 C ATOM 238 C LEU A 37 10.765 -9.455 -9.766 1.00 17.00 C ATOM 239 O LEU A 37 9.517 -9.566 -9.667 1.00 18.09 O ATOM 240 CB LEU A 37 12.085 -11.113 -11.139 1.00 17.19 C ATOM 241 CG LEU A 37 12.938 -11.499 -12.338 1.00 15.94 C ATOM 242 CD1 LEU A 37 13.175 -12.962 -12.274 1.00 21.54 C ATOM 243 CD2 LEU A 37 12.229 -11.156 -13.585 1.00 18.56 C ATOM 244 H LEU A 37 13.523 -8.857 -11.315 1.00 0.00 H ATOM 245 N LEU A 38 11.530 -9.082 -8.737 1.00 14.03 N ATOM 246 CA LEU A 38 10.926 -8.869 -7.400 1.00 17.04 C ATOM 247 C LEU A 38 9.949 -7.671 -7.410 1.00 17.55 C ATOM 248 O LEU A 38 8.811 -7.744 -6.900 1.00 17.89 O ATOM 249 CB LEU A 38 12.032 -8.655 -6.368 1.00 20.17 C ATOM 250 CG LEU A 38 13.160 -9.694 -6.221 1.00 33.94 C ATOM 251 CD1 LEU A 38 13.955 -9.526 -4.959 1.00 19.07 C ATOM 252 CD2 LEU A 38 12.857 -11.145 -6.536 1.00 15.58 C ATOM 253 H LEU A 38 12.551 -8.941 -8.874 1.00 0.00 H ATOM 254 N LYS A 39 10.370 -6.585 -8.053 1.00 21.07 N ATOM 255 CA LYS A 39 9.525 -5.401 -8.110 1.00 18.28 C ATOM 256 C LYS A 39 8.233 -5.624 -8.915 1.00 22.54 C ATOM 257 O LYS A 39 7.175 -5.038 -8.618 1.00 22.53 O ATOM 258 CB LYS A 39 10.335 -4.141 -8.484 1.00 20.81 C ATOM 259 CG LYS A 39 11.271 -3.718 -7.318 1.00 22.31 C ATOM 260 CD LYS A 39 11.805 -2.320 -7.531 1.00 31.67 C ATOM 261 CE LYS A 39 12.722 -1.920 -6.393 1.00 29.76 C ATOM 262 NZ LYS A 39 13.149 -0.533 -6.571 1.00 37.06 N ATOM 263 HZ1 LYS A 39 13.657 -0.441 -7.474 1.00 0.00 H ATOM 264 HZ2 LYS A 39 12.314 0.087 -6.577 1.00 0.00 H ATOM 265 HZ3 LYS A 39 13.778 -0.262 -5.788 1.00 0.00 H ATOM 266 H LYS A 39 11.302 -6.582 -8.515 1.00 0.00 H ATOM 267 N SER A 40 8.272 -6.560 -9.849 1.00 17.06 N ATOM 268 CA SER A 40 7.099 -6.853 -10.697 1.00 20.93 C ATOM 269 C SER A 40 5.938 -7.508 -9.891 1.00 23.05 C ATOM 270 O SER A 40 4.742 -7.453 -10.286 1.00 24.17 O ATOM 271 CB SER A 40 7.503 -7.727 -11.887 1.00 22.46 C ATOM 272 OG SER A 40 7.665 -9.067 -11.495 1.00 24.17 O ATOM 273 HG SER A 40 8.371 -9.124 -10.804 1.00 0.00 H ATOM 274 H SER A 40 9.149 -7.102 -9.989 1.00 0.00 H ATOM 275 N VAL A 41 6.257 -8.129 -8.759 1.00 20.79 N ATOM 276 CA VAL A 41 5.218 -8.749 -7.939 1.00 18.07 C ATOM 277 C VAL A 41 5.112 -8.047 -6.637 1.00 20.73 C ATOM 278 O VAL A 41 4.679 -8.652 -5.665 1.00 27.48 O ATOM 279 CB VAL A 41 5.478 -10.282 -7.692 1.00 20.57 C ATOM 280 CG1 VAL A 41 5.186 -11.062 -8.940 1.00 25.30 C ATOM 281 CG2 VAL A 41 6.894 -10.532 -7.272 1.00 22.71 C ATOM 282 H VAL A 41 7.251 -8.174 -8.456 1.00 0.00 H ATOM 283 N GLY A 42 5.534 -6.791 -6.582 1.00 21.77 N ATOM 284 CA GLY A 42 5.191 -5.969 -5.427 1.00 25.37 C ATOM 285 C GLY A 42 6.285 -5.577 -4.451 1.00 21.35 C ATOM 286 O GLY A 42 6.017 -4.908 -3.417 1.00 25.36 O ATOM 287 H GLY A 42 6.105 -6.395 -7.356 1.00 0.00 H ATOM 288 N ALA A 43 7.538 -5.978 -4.715 1.00 22.13 N ATOM 289 CA ALA A 43 8.668 -5.630 -3.824 1.00 21.04 C ATOM 290 C ALA A 43 9.021 -4.121 -3.875 1.00 17.26 C ATOM 291 O ALA A 43 8.846 -3.485 -4.919 1.00 22.14 O ATOM 292 CB ALA A 43 9.903 -6.535 -4.086 1.00 18.97 C ATOM 293 H ALA A 43 7.720 -6.547 -5.566 1.00 0.00 H ATOM 294 N GLN A 44 9.426 -3.537 -2.752 1.00 23.21 N ATOM 295 CA GLN A 44 9.537 -2.081 -2.661 1.00 24.37 C ATOM 296 C GLN A 44 10.958 -1.576 -2.327 1.00 29.29 C ATOM 297 O GLN A 44 11.130 -0.367 -2.096 1.00 32.00 O ATOM 298 CB GLN A 44 8.552 -1.612 -1.550 1.00 27.59 C ATOM 299 H GLN A 44 9.667 -4.123 -1.927 1.00 0.00 H ATOM 300 N LYS A 45 11.959 -2.466 -2.211 1.00 30.02 N ATOM 301 CA LYS A 45 13.279 -2.037 -1.706 1.00 28.44 C ATOM 302 C LYS A 45 14.486 -2.651 -2.461 1.00 20.82 C ATOM 303 O LYS A 45 14.256 -3.369 -3.414 1.00 25.82 O ATOM 304 CB LYS A 45 13.316 -2.356 -0.231 1.00 26.96 C ATOM 305 CG LYS A 45 13.170 -3.812 0.018 1.00 26.53 C ATOM 306 CD LYS A 45 12.626 -3.994 1.434 1.00 27.83 C ATOM 307 CE LYS A 45 12.594 -5.473 1.847 1.00 25.65 C ATOM 308 NZ LYS A 45 11.983 -5.750 3.195 1.00 27.91 N ATOM 309 HZ1 LYS A 45 12.523 -5.249 3.929 1.00 0.00 H ATOM 310 HZ2 LYS A 45 10.997 -5.419 3.202 1.00 0.00 H ATOM 311 HZ3 LYS A 45 12.008 -6.773 3.382 1.00 0.00 H ATOM 312 H LYS A 45 11.803 -3.459 -2.478 1.00 0.00 H ATOM 313 N ASP A 46 15.729 -2.367 -2.007 1.00 19.58 N ATOM 314 CA ASP A 46 16.955 -2.808 -2.702 1.00 20.91 C ATOM 315 C ASP A 46 17.704 -3.858 -1.867 1.00 16.49 C ATOM 316 O ASP A 46 18.567 -4.523 -2.433 1.00 20.73 O ATOM 317 CB ASP A 46 17.885 -1.608 -2.942 1.00 20.69 C ATOM 318 CG ASP A 46 17.209 -0.506 -3.741 1.00 35.43 C ATOM 319 OD1 ASP A 46 16.874 -0.800 -4.901 1.00 34.88 O ATOM 320 OD2 ASP A 46 16.957 0.623 -3.212 1.00 39.24 O ATOM 321 H ASP A 46 15.825 -1.814 -1.131 1.00 0.00 H ATOM 322 N THR A 47 17.394 -4.011 -0.570 1.00 21.31 N ATOM 323 CA THR A 47 18.073 -4.992 0.341 1.00 18.48 C ATOM 324 C THR A 47 16.995 -5.963 0.846 1.00 17.42 C ATOM 325 O THR A 47 15.970 -5.535 1.371 1.00 18.52 O ATOM 326 CB THR A 47 18.846 -4.251 1.465 1.00 15.47 C ATOM 327 OG1 THR A 47 19.745 -3.335 0.832 1.00 20.04 O ATOM 328 CG2 THR A 47 19.728 -5.234 2.306 1.00 16.71 C ATOM 329 HG1 THR A 47 20.256 -2.844 1.524 1.00 0.00 H ATOM 330 H THR A 47 16.640 -3.415 -0.173 1.00 0.00 H ATOM 331 N TYR A 48 17.228 -7.277 0.741 1.00 14.59 N ATOM 332 CA TYR A 48 16.274 -8.351 1.171 1.00 14.31 C ATOM 333 C TYR A 48 16.961 -9.459 1.944 1.00 13.65 C ATOM 334 O TYR A 48 18.220 -9.633 1.802 1.00 14.27 O ATOM 335 CB TYR A 48 15.706 -9.002 -0.097 1.00 15.76 C ATOM 336 CG TYR A 48 14.984 -8.003 -0.964 1.00 15.74 C ATOM 337 CD1 TYR A 48 13.606 -7.833 -0.846 1.00 18.95 C ATOM 338 CD2 TYR A 48 15.653 -7.209 -1.875 1.00 17.16 C ATOM 339 CE1 TYR A 48 12.906 -6.896 -1.628 1.00 20.97 C ATOM 340 CE2 TYR A 48 14.926 -6.279 -2.686 1.00 17.81 C ATOM 341 CZ TYR A 48 13.580 -6.111 -2.495 1.00 17.53 C ATOM 342 OH TYR A 48 12.827 -5.220 -3.252 1.00 22.02 O ATOM 343 HH TYR A 48 13.181 -4.304 -3.130 1.00 0.00 H ATOM 344 H TYR A 48 18.137 -7.575 0.332 1.00 0.00 H ATOM 345 N THR A 49 16.193 -10.270 2.691 1.00 11.61 N ATOM 346 CA THR A 49 16.690 -11.591 3.109 1.00 12.53 C ATOM 347 C THR A 49 16.540 -12.660 2.032 1.00 12.05 C ATOM 348 O THR A 49 15.635 -12.533 1.193 1.00 11.56 O ATOM 349 CB THR A 49 15.957 -12.107 4.349 1.00 11.13 C ATOM 350 OG1 THR A 49 14.554 -12.243 4.044 1.00 13.59 O ATOM 351 CG2 THR A 49 16.100 -11.126 5.522 1.00 15.32 C ATOM 352 HG1 THR A 49 14.075 -12.577 4.843 1.00 0.00 H ATOM 353 H THR A 49 15.241 -9.962 2.976 1.00 0.00 H ATOM 354 N MET A 50 17.319 -13.738 2.123 1.00 12.93 N ATOM 355 CA MET A 50 17.159 -14.844 1.135 1.00 10.10 C ATOM 356 C MET A 50 15.716 -15.441 1.195 1.00 11.35 C ATOM 357 O MET A 50 15.146 -15.722 0.138 1.00 12.17 O ATOM 358 CB MET A 50 18.282 -15.899 1.270 1.00 10.52 C ATOM 359 CG MET A 50 19.644 -15.427 0.686 1.00 10.30 C ATOM 360 SD MET A 50 19.637 -15.265 -1.084 1.00 12.48 S ATOM 361 CE MET A 50 19.608 -16.960 -1.593 1.00 13.75 C ATOM 362 H MET A 50 18.032 -13.807 2.877 1.00 0.00 H ATOM 363 N LYS A 51 15.113 -15.660 2.354 1.00 11.71 N ATOM 364 CA LYS A 51 13.727 -16.200 2.333 1.00 11.67 C ATOM 365 C LYS A 51 12.706 -15.245 1.691 1.00 11.18 C ATOM 366 O LYS A 51 11.702 -15.778 1.145 1.00 11.88 O ATOM 367 CB LYS A 51 13.312 -16.650 3.746 1.00 13.90 C ATOM 368 CG LYS A 51 13.172 -15.474 4.673 1.00 14.47 C ATOM 369 CD LYS A 51 12.860 -15.969 6.136 1.00 14.11 C ATOM 370 CE LYS A 51 12.464 -14.741 6.926 1.00 17.16 C ATOM 371 NZ LYS A 51 12.327 -15.233 8.359 1.00 21.39 N ATOM 372 HZ1 LYS A 51 11.597 -15.973 8.402 1.00 0.00 H ATOM 373 HZ2 LYS A 51 13.237 -15.622 8.679 1.00 0.00 H ATOM 374 HZ3 LYS A 51 12.054 -14.439 8.972 1.00 0.00 H ATOM 375 H LYS A 51 15.595 -15.460 3.254 1.00 0.00 H ATOM 376 N GLU A 52 12.928 -13.918 1.732 1.00 12.26 N ATOM 377 CA GLU A 52 12.062 -12.926 1.035 1.00 12.17 C ATOM 378 C GLU A 52 12.305 -13.080 -0.464 1.00 12.63 C ATOM 379 O GLU A 52 11.328 -13.077 -1.228 1.00 11.96 O ATOM 380 CB GLU A 52 12.335 -11.441 1.373 1.00 15.66 C ATOM 381 CG GLU A 52 11.743 -10.971 2.716 1.00 19.72 C ATOM 382 CD GLU A 52 12.070 -9.498 2.909 1.00 34.62 C ATOM 383 OE1 GLU A 52 13.257 -9.108 2.780 1.00 21.92 O ATOM 384 OE2 GLU A 52 11.141 -8.693 3.115 1.00 37.76 O ATOM 385 H GLU A 52 13.743 -13.569 2.276 1.00 0.00 H ATOM 386 N VAL A 53 13.565 -13.260 -0.872 1.00 10.85 N ATOM 387 CA VAL A 53 13.876 -13.470 -2.285 1.00 11.61 C ATOM 388 C VAL A 53 13.126 -14.756 -2.744 1.00 11.39 C ATOM 389 O VAL A 53 12.475 -14.704 -3.805 1.00 12.00 O ATOM 390 CB VAL A 53 15.415 -13.527 -2.572 1.00 10.79 C ATOM 391 CG1 VAL A 53 15.643 -13.893 -4.025 1.00 11.19 C ATOM 392 CG2 VAL A 53 16.124 -12.164 -2.221 1.00 13.60 C ATOM 393 H VAL A 53 14.336 -13.251 -0.174 1.00 0.00 H ATOM 394 N LEU A 54 13.177 -15.884 -2.002 1.00 11.42 N ATOM 395 CA LEU A 54 12.475 -17.090 -2.402 1.00 11.35 C ATOM 396 C LEU A 54 10.933 -16.865 -2.453 1.00 13.19 C ATOM 397 O LEU A 54 10.244 -17.397 -3.367 1.00 12.53 O ATOM 398 CB LEU A 54 12.802 -18.331 -1.505 1.00 11.79 C ATOM 399 CG LEU A 54 14.056 -19.129 -1.843 1.00 11.38 C ATOM 400 CD1 LEU A 54 13.872 -19.880 -3.186 1.00 14.22 C ATOM 401 CD2 LEU A 54 15.274 -18.259 -1.912 1.00 13.97 C ATOM 402 H LEU A 54 13.733 -15.888 -1.123 1.00 0.00 H ATOM 403 N PHE A 55 10.335 -16.102 -1.516 1.00 11.00 N ATOM 404 CA PHE A 55 8.897 -15.784 -1.597 1.00 12.37 C ATOM 405 C PHE A 55 8.575 -15.033 -2.882 1.00 11.12 C ATOM 406 O PHE A 55 7.589 -15.404 -3.570 1.00 12.44 O ATOM 407 CB PHE A 55 8.433 -14.904 -0.408 1.00 12.68 C ATOM 408 CG PHE A 55 7.057 -14.244 -0.619 1.00 11.37 C ATOM 409 CD1 PHE A 55 5.898 -15.019 -0.362 1.00 13.50 C ATOM 410 CD2 PHE A 55 6.931 -12.884 -0.939 1.00 13.88 C ATOM 411 CE1 PHE A 55 4.599 -14.468 -0.562 1.00 14.12 C ATOM 412 CE2 PHE A 55 5.600 -12.321 -1.112 1.00 14.67 C ATOM 413 CZ PHE A 55 4.451 -13.124 -0.915 1.00 14.82 C ATOM 414 H PHE A 55 10.897 -15.732 -0.723 1.00 0.00 H ATOM 415 N TYR A 56 9.316 -13.959 -3.200 1.00 11.11 N ATOM 416 CA TYR A 56 8.978 -13.169 -4.389 1.00 11.39 C ATOM 417 C TYR A 56 9.199 -14.044 -5.603 1.00 13.14 C ATOM 418 O TYR A 56 8.435 -13.883 -6.577 1.00 13.17 O ATOM 419 CB TYR A 56 9.722 -11.813 -4.443 1.00 14.47 C ATOM 420 CG TYR A 56 9.237 -10.765 -3.449 1.00 14.72 C ATOM 421 CD1 TYR A 56 7.930 -10.228 -3.515 1.00 15.79 C ATOM 422 CD2 TYR A 56 10.106 -10.293 -2.454 1.00 16.42 C ATOM 423 CE1 TYR A 56 7.483 -9.244 -2.647 1.00 17.13 C ATOM 424 CE2 TYR A 56 9.670 -9.302 -1.556 1.00 16.36 C ATOM 425 CZ TYR A 56 8.356 -8.809 -1.643 1.00 19.27 C ATOM 426 OH TYR A 56 7.867 -7.823 -0.769 1.00 24.59 O ATOM 427 HH TYR A 56 8.416 -7.004 -0.858 1.00 0.00 H ATOM 428 H TYR A 56 10.126 -13.689 -2.606 1.00 0.00 H ATOM 429 N LEU A 57 10.257 -14.872 -5.646 1.00 12.23 N ATOM 430 CA LEU A 57 10.488 -15.748 -6.826 1.00 11.68 C ATOM 431 C LEU A 57 9.341 -16.735 -6.928 1.00 14.46 C ATOM 432 O LEU A 57 8.868 -17.011 -8.033 1.00 13.67 O ATOM 433 CB LEU A 57 11.876 -16.463 -6.810 1.00 14.57 C ATOM 434 CG LEU A 57 13.043 -15.546 -7.110 1.00 13.04 C ATOM 435 CD1 LEU A 57 14.391 -16.332 -6.923 1.00 19.66 C ATOM 436 CD2 LEU A 57 12.965 -15.023 -8.528 1.00 16.10 C ATOM 437 H LEU A 57 10.921 -14.901 -4.846 1.00 0.00 H ATOM 438 N GLY A 58 8.836 -17.263 -5.816 1.00 13.00 N ATOM 439 CA GLY A 58 7.671 -18.133 -5.882 1.00 12.96 C ATOM 440 C GLY A 58 6.457 -17.405 -6.470 1.00 12.30 C ATOM 441 O GLY A 58 5.658 -17.997 -7.291 1.00 13.63 O ATOM 442 H GLY A 58 9.275 -17.053 -4.897 1.00 0.00 H ATOM 443 N GLN A 59 6.217 -16.136 -6.051 1.00 12.31 N ATOM 444 CA GLN A 59 5.080 -15.337 -6.559 1.00 14.11 C ATOM 445 C GLN A 59 5.219 -15.086 -8.051 1.00 14.14 C ATOM 446 O GLN A 59 4.224 -15.133 -8.804 1.00 16.67 O ATOM 447 CB GLN A 59 4.944 -13.943 -5.868 1.00 14.22 C ATOM 448 CG GLN A 59 4.536 -14.044 -4.444 1.00 13.94 C ATOM 449 CD GLN A 59 3.215 -14.792 -4.270 1.00 14.30 C ATOM 450 OE1 GLN A 59 3.183 -15.981 -3.898 1.00 18.29 O ATOM 451 NE2 GLN A 59 2.141 -14.095 -4.498 1.00 15.85 N ATOM 452 HE22 GLN A 59 2.219 -13.105 -4.807 1.00 0.00 H ATOM 453 HE21 GLN A 59 1.204 -14.527 -4.371 1.00 0.00 H ATOM 454 H GLN A 59 6.855 -15.711 -5.348 1.00 0.00 H ATOM 455 N TYR A 60 6.460 -14.819 -8.464 1.00 13.82 N ATOM 456 CA TYR A 60 6.813 -14.620 -9.852 1.00 13.15 C ATOM 457 C TYR A 60 6.479 -15.928 -10.625 1.00 13.51 C ATOM 458 O TYR A 60 5.752 -15.859 -11.635 1.00 15.54 O ATOM 459 CB TYR A 60 8.314 -14.217 -9.964 1.00 13.07 C ATOM 460 CG TYR A 60 8.732 -14.108 -11.414 1.00 17.29 C ATOM 461 CD1 TYR A 60 8.470 -12.953 -12.124 1.00 17.78 C ATOM 462 CD2 TYR A 60 9.278 -15.219 -12.119 1.00 15.93 C ATOM 463 CE1 TYR A 60 8.807 -12.850 -13.442 1.00 18.76 C ATOM 464 CE2 TYR A 60 9.621 -15.116 -13.512 1.00 16.75 C ATOM 465 CZ TYR A 60 9.334 -13.954 -14.124 1.00 18.04 C ATOM 466 OH TYR A 60 9.671 -13.838 -15.460 1.00 21.07 O ATOM 467 HH TYR A 60 9.196 -14.534 -15.980 1.00 0.00 H ATOM 468 H TYR A 60 7.213 -14.750 -7.750 1.00 0.00 H ATOM 469 N ILE A 61 6.923 -17.092 -10.148 1.00 13.55 N ATOM 470 CA ILE A 61 6.598 -18.384 -10.757 1.00 14.66 C ATOM 471 C ILE A 61 5.065 -18.637 -10.861 1.00 16.28 C ATOM 472 O ILE A 61 4.551 -19.077 -11.909 1.00 17.21 O ATOM 473 CB ILE A 61 7.393 -19.531 -10.071 1.00 16.62 C ATOM 474 CG1 ILE A 61 8.906 -19.427 -10.307 1.00 14.06 C ATOM 475 CG2 ILE A 61 6.792 -20.946 -10.400 1.00 16.96 C ATOM 476 CD1 ILE A 61 9.751 -20.407 -9.386 1.00 16.21 C ATOM 477 H ILE A 61 7.529 -17.082 -9.303 1.00 0.00 H ATOM 478 N MET A 62 4.290 -18.272 -9.832 1.00 15.09 N ATOM 479 CA MET A 62 2.829 -18.401 -9.892 1.00 19.97 C ATOM 480 C MET A 62 2.173 -17.516 -10.889 1.00 17.40 C ATOM 481 O MET A 62 1.253 -17.995 -11.607 1.00 19.15 O ATOM 482 CB MET A 62 2.148 -18.072 -8.540 1.00 18.08 C ATOM 483 CG MET A 62 2.631 -18.841 -7.346 1.00 21.14 C ATOM 484 SD MET A 62 1.992 -20.517 -7.339 1.00 16.12 S ATOM 485 CE MET A 62 3.419 -21.277 -8.047 1.00 15.48 C ATOM 486 H MET A 62 4.732 -17.889 -8.972 1.00 0.00 H ATOM 487 N THR A 63 2.552 -16.245 -10.882 1.00 18.64 N ATOM 488 CA THR A 63 1.912 -15.228 -11.662 1.00 17.88 C ATOM 489 C THR A 63 2.218 -15.485 -13.158 1.00 18.60 C ATOM 490 O THR A 63 1.338 -15.268 -14.014 1.00 22.00 O ATOM 491 CB THR A 63 2.434 -13.811 -11.265 1.00 23.64 C ATOM 492 OG1 THR A 63 2.011 -13.503 -9.930 1.00 28.81 O ATOM 493 CG2 THR A 63 1.786 -12.775 -12.136 1.00 26.85 C ATOM 494 HG1 THR A 63 2.378 -14.178 -9.305 1.00 0.00 H ATOM 495 H THR A 63 3.355 -15.973 -10.279 1.00 0.00 H ATOM 496 N LYS A 64 3.433 -15.978 -13.450 1.00 18.11 N ATOM 497 CA LYS A 64 3.845 -16.251 -14.835 1.00 18.53 C ATOM 498 C LYS A 64 3.415 -17.685 -15.220 1.00 20.13 C ATOM 499 O LYS A 64 3.645 -18.150 -16.341 1.00 20.37 O ATOM 500 CB LYS A 64 5.355 -16.058 -14.944 1.00 18.67 C ATOM 501 CG LYS A 64 5.860 -14.592 -14.807 1.00 23.40 C ATOM 502 CD LYS A 64 5.384 -13.682 -15.933 1.00 29.76 C ATOM 503 CE LYS A 64 6.076 -14.036 -17.237 1.00 34.29 C ATOM 504 NZ LYS A 64 7.466 -13.434 -17.387 1.00 34.45 N ATOM 505 HZ1 LYS A 64 7.399 -12.397 -17.347 1.00 0.00 H ATOM 506 HZ2 LYS A 64 8.075 -13.774 -16.615 1.00 0.00 H ATOM 507 HZ3 LYS A 64 7.870 -13.722 -18.301 1.00 0.00 H ATOM 508 H LYS A 64 4.100 -16.172 -12.676 1.00 0.00 H ATOM 509 N ARG A 65 2.714 -18.395 -14.342 1.00 19.94 N ATOM 510 CA ARG A 65 2.136 -19.708 -14.695 1.00 20.79 C ATOM 511 C ARG A 65 3.211 -20.779 -15.052 1.00 20.42 C ATOM 512 O ARG A 65 2.971 -21.646 -15.909 1.00 21.65 O ATOM 513 CB ARG A 65 1.000 -19.600 -15.757 1.00 26.75 C ATOM 514 CG ARG A 65 -0.075 -18.614 -15.376 1.00 26.96 C ATOM 515 CD ARG A 65 -0.924 -19.084 -14.192 1.00 29.63 C ATOM 516 NE ARG A 65 -1.685 -20.293 -14.538 1.00 36.22 N ATOM 517 CZ ARG A 65 -2.875 -20.307 -15.142 1.00 39.58 C ATOM 518 NH1 ARG A 65 -3.485 -19.167 -15.469 1.00 44.89 N ATOM 519 NH2 ARG A 65 -3.467 -21.468 -15.412 1.00 40.34 N ATOM 520 HE ARG A 65 -1.262 -21.211 -14.292 1.00 0.00 H ATOM 521 HH12 ARG A 65 -4.412 -19.190 -15.939 1.00 0.00 H ATOM 522 HH11 ARG A 65 -3.033 -18.255 -15.254 1.00 0.00 H ATOM 523 HH22 ARG A 65 -4.394 -21.482 -15.883 1.00 0.00 H ATOM 524 HH21 ARG A 65 -3.002 -22.361 -15.152 1.00 0.00 H ATOM 525 H ARG A 65 2.569 -18.017 -13.384 1.00 0.00 H ATOM 526 N LEU A 66 4.355 -20.751 -14.365 1.00 18.85 N ATOM 527 CA LEU A 66 5.481 -21.676 -14.634 1.00 18.42 C ATOM 528 C LEU A 66 5.442 -22.954 -13.805 1.00 18.22 C ATOM 529 O LEU A 66 6.344 -23.778 -13.858 1.00 18.12 O ATOM 530 CB LEU A 66 6.861 -20.976 -14.458 1.00 18.60 C ATOM 531 CG LEU A 66 7.053 -19.659 -15.266 1.00 17.77 C ATOM 532 CD1 LEU A 66 8.460 -19.063 -14.949 1.00 21.23 C ATOM 533 CD2 LEU A 66 6.848 -19.860 -16.745 1.00 21.66 C ATOM 534 H LEU A 66 4.461 -20.048 -13.606 1.00 0.00 H ATOM 535 N TYR A 67 4.421 -23.115 -12.962 1.00 18.47 N ATOM 536 CA TYR A 67 4.286 -24.374 -12.195 1.00 18.46 C ATOM 537 C TYR A 67 2.774 -24.761 -12.060 1.00 19.84 C ATOM 538 O TYR A 67 2.222 -24.835 -10.966 1.00 19.58 O ATOM 539 CB TYR A 67 5.004 -24.258 -10.815 1.00 16.84 C ATOM 540 CG TYR A 67 5.230 -25.613 -10.129 1.00 16.69 C ATOM 541 CD1 TYR A 67 6.099 -26.574 -10.693 1.00 17.74 C ATOM 542 CD2 TYR A 67 4.618 -25.900 -8.920 1.00 16.52 C ATOM 543 CE1 TYR A 67 6.301 -27.814 -10.112 1.00 16.74 C ATOM 544 CE2 TYR A 67 4.817 -27.154 -8.300 1.00 16.47 C ATOM 545 CZ TYR A 67 5.683 -28.081 -8.898 1.00 17.11 C ATOM 546 OH TYR A 67 5.866 -29.331 -8.319 1.00 17.61 O ATOM 547 HH TYR A 67 6.227 -29.220 -7.404 1.00 0.00 H ATOM 548 H TYR A 67 3.720 -22.356 -12.844 1.00 0.00 H ATOM 549 N ASP A 68 2.044 -25.016 -13.164 1.00 21.49 N ATOM 550 CA ASP A 68 0.599 -25.332 -13.112 1.00 23.02 C ATOM 551 C ASP A 68 0.312 -26.803 -12.748 1.00 23.66 C ATOM 552 O ASP A 68 -0.827 -27.127 -12.359 1.00 28.83 O ATOM 553 CB ASP A 68 -0.118 -25.070 -14.485 1.00 24.81 C ATOM 554 CG ASP A 68 -0.359 -23.592 -14.794 1.00 24.89 C ATOM 555 OD1 ASP A 68 -0.316 -22.727 -13.930 1.00 27.45 O ATOM 556 OD2 ASP A 68 -0.604 -23.298 -15.992 1.00 29.62 O ATOM 557 H ASP A 68 2.516 -24.990 -14.091 1.00 0.00 H ATOM 558 N GLU A 69 1.300 -27.695 -12.913 1.00 23.20 N ATOM 559 CA GLU A 69 1.112 -29.150 -12.609 1.00 23.85 C ATOM 560 C GLU A 69 1.810 -29.422 -11.282 1.00 22.24 C ATOM 561 O GLU A 69 3.063 -29.506 -11.175 1.00 21.00 O ATOM 562 CB GLU A 69 1.692 -30.078 -13.713 1.00 24.67 C ATOM 563 CG GLU A 69 1.065 -29.869 -15.112 1.00 26.45 C ATOM 564 CD GLU A 69 1.648 -28.633 -15.892 1.00 26.42 C ATOM 565 OE1 GLU A 69 2.762 -28.111 -15.606 1.00 24.46 O ATOM 566 OE2 GLU A 69 0.964 -28.160 -16.824 1.00 27.27 O ATOM 567 H GLU A 69 2.223 -27.367 -13.262 1.00 0.00 H ATOM 568 N LYS A 70 0.960 -29.529 -10.259 1.00 22.37 N ATOM 569 CA LYS A 70 1.419 -29.354 -8.898 1.00 22.35 C ATOM 570 C LYS A 70 2.169 -30.593 -8.338 1.00 27.32 C ATOM 571 O LYS A 70 2.830 -30.467 -7.305 1.00 28.46 O ATOM 572 CB LYS A 70 0.189 -28.965 -8.053 1.00 21.35 C ATOM 573 CG LYS A 70 -0.415 -27.562 -8.404 1.00 21.74 C ATOM 574 CD LYS A 70 0.617 -26.436 -8.302 1.00 19.99 C ATOM 575 CE LYS A 70 -0.075 -25.046 -8.567 1.00 21.79 C ATOM 576 NZ LYS A 70 0.896 -23.917 -8.611 1.00 18.92 N ATOM 577 HZ1 LYS A 70 1.396 -23.855 -7.701 1.00 0.00 H ATOM 578 HZ2 LYS A 70 1.583 -24.081 -9.375 1.00 0.00 H ATOM 579 HZ3 LYS A 70 0.385 -23.029 -8.788 1.00 0.00 H ATOM 580 H LYS A 70 -0.042 -29.740 -10.442 1.00 0.00 H ATOM 581 N GLN A 71 2.096 -31.752 -9.012 1.00 21.51 N ATOM 582 CA GLN A 71 2.940 -32.957 -8.666 1.00 21.13 C ATOM 583 C GLN A 71 4.145 -33.260 -9.588 1.00 24.66 C ATOM 584 O GLN A 71 4.807 -34.317 -9.505 1.00 27.08 O ATOM 585 CB GLN A 71 2.063 -34.209 -8.601 1.00 25.66 C ATOM 586 CG GLN A 71 1.076 -34.215 -7.426 1.00 28.31 C ATOM 587 CD GLN A 71 0.286 -35.488 -7.334 1.00 31.72 C ATOM 588 OE1 GLN A 71 -0.791 -35.613 -7.927 1.00 36.11 O ATOM 589 NE2 GLN A 71 0.794 -36.443 -6.559 1.00 31.78 N ATOM 590 HE22 GLN A 71 1.704 -36.294 -6.079 1.00 0.00 H ATOM 591 HE21 GLN A 71 0.281 -37.339 -6.433 1.00 0.00 H ATOM 592 H GLN A 71 1.429 -31.824 -9.807 1.00 0.00 H ATOM 593 N GLN A 72 4.421 -32.362 -10.498 1.00 20.77 N ATOM 594 CA GLN A 72 5.407 -32.685 -11.537 1.00 20.88 C ATOM 595 C GLN A 72 6.851 -32.555 -10.979 1.00 23.60 C ATOM 596 O GLN A 72 7.794 -33.222 -11.462 1.00 19.24 O ATOM 597 CB GLN A 72 5.210 -31.680 -12.653 1.00 21.37 C ATOM 598 CG GLN A 72 6.137 -31.839 -13.838 1.00 21.91 C ATOM 599 CD GLN A 72 5.662 -30.915 -14.911 1.00 22.47 C ATOM 600 OE1 GLN A 72 4.647 -31.188 -15.543 1.00 24.08 O ATOM 601 NE2 GLN A 72 6.342 -29.796 -15.095 1.00 21.79 N ATOM 602 HE22 GLN A 72 7.198 -29.609 -14.534 1.00 0.00 H ATOM 603 HE21 GLN A 72 6.021 -29.103 -15.801 1.00 0.00 H ATOM 604 H GLN A 72 3.950 -31.435 -10.486 1.00 0.00 H ATOM 605 N HIS A 73 7.044 -31.574 -10.078 1.00 17.92 N ATOM 606 CA HIS A 73 8.352 -31.262 -9.426 1.00 16.38 C ATOM 607 C HIS A 73 9.471 -30.701 -10.246 1.00 18.31 C ATOM 608 O HIS A 73 10.622 -30.607 -9.790 1.00 21.07 O ATOM 609 CB HIS A 73 8.810 -32.475 -8.599 1.00 22.25 C ATOM 610 CG HIS A 73 7.852 -32.796 -7.519 1.00 18.23 C ATOM 611 ND1 HIS A 73 7.265 -34.037 -7.353 1.00 21.87 N ATOM 612 CD2 HIS A 73 7.331 -32.007 -6.541 1.00 17.01 C ATOM 613 CE1 HIS A 73 6.442 -33.998 -6.313 1.00 24.19 C ATOM 614 NE2 HIS A 73 6.474 -32.773 -5.801 1.00 18.95 N ATOM 615 H HIS A 73 6.223 -30.991 -9.817 1.00 0.00 H ATOM 616 N ILE A 74 9.191 -30.342 -11.493 1.00 16.79 N ATOM 617 CA ILE A 74 10.158 -29.679 -12.331 1.00 16.72 C ATOM 618 C ILE A 74 9.545 -28.364 -12.826 1.00 20.30 C ATOM 619 O ILE A 74 8.348 -28.365 -13.229 1.00 19.67 O ATOM 620 CB ILE A 74 10.486 -30.532 -13.601 1.00 19.50 C ATOM 621 CG1 ILE A 74 10.917 -31.908 -13.143 1.00 24.06 C ATOM 622 CG2 ILE A 74 11.493 -29.826 -14.525 1.00 23.18 C ATOM 623 CD1 ILE A 74 12.346 -31.911 -12.619 1.00 28.18 C ATOM 624 H ILE A 74 8.246 -30.545 -11.877 1.00 0.00 H ATOM 625 N VAL A 75 10.340 -27.270 -12.826 1.00 19.37 N ATOM 626 CA VAL A 75 9.973 -25.973 -13.456 1.00 19.83 C ATOM 627 C VAL A 75 10.704 -25.823 -14.737 1.00 19.57 C ATOM 628 O VAL A 75 11.920 -25.923 -14.767 1.00 21.37 O ATOM 629 CB VAL A 75 10.328 -24.744 -12.520 1.00 16.29 C ATOM 630 CG1 VAL A 75 10.250 -23.426 -13.319 1.00 19.29 C ATOM 631 CG2 VAL A 75 9.407 -24.666 -11.368 1.00 20.93 C ATOM 632 H VAL A 75 11.265 -27.340 -12.356 1.00 0.00 H ATOM 633 N TYR A 76 9.962 -25.608 -15.810 1.00 22.85 N ATOM 634 CA TYR A 76 10.552 -25.256 -17.089 1.00 23.27 C ATOM 635 C TYR A 76 10.581 -23.721 -17.313 1.00 35.02 C ATOM 636 O TYR A 76 9.554 -23.022 -17.202 1.00 27.88 O ATOM 637 CB TYR A 76 9.809 -25.982 -18.232 1.00 25.00 C ATOM 638 CG TYR A 76 10.078 -27.492 -18.164 1.00 23.63 C ATOM 639 CD1 TYR A 76 11.145 -28.060 -18.936 1.00 33.46 C ATOM 640 CD2 TYR A 76 9.280 -28.332 -17.411 1.00 36.56 C ATOM 641 CE1 TYR A 76 11.429 -29.408 -18.854 1.00 33.11 C ATOM 642 CE2 TYR A 76 9.537 -29.677 -17.366 1.00 37.39 C ATOM 643 CZ TYR A 76 10.611 -30.200 -18.092 1.00 25.95 C ATOM 644 OH TYR A 76 10.736 -31.572 -17.883 1.00 39.62 O ATOM 645 HH TYR A 76 11.502 -31.916 -18.407 1.00 0.00 H ATOM 646 H TYR A 76 8.928 -25.693 -15.736 1.00 0.00 H ATOM 647 N CYS A 77 11.774 -23.202 -17.597 1.00 25.49 N ATOM 648 CA CYS A 77 11.980 -21.755 -17.605 1.00 28.61 C ATOM 649 C CYS A 77 12.840 -21.301 -18.768 1.00 23.54 C ATOM 650 O CYS A 77 13.185 -20.102 -18.861 1.00 23.63 O ATOM 651 CB CYS A 77 12.593 -21.313 -16.257 1.00 23.52 C ATOM 652 SG CYS A 77 14.039 -22.222 -15.724 1.00 24.23 S ATOM 653 H CYS A 77 12.570 -23.835 -17.816 1.00 0.00 H ATOM 654 N SER A 78 13.099 -22.184 -19.736 1.00 28.20 N ATOM 655 CA SER A 78 14.065 -21.821 -20.772 1.00 27.01 C ATOM 656 C SER A 78 13.568 -20.614 -21.612 1.00 24.48 C ATOM 657 O SER A 78 14.359 -19.912 -22.288 1.00 29.68 O ATOM 658 CB SER A 78 14.437 -23.004 -21.701 1.00 31.69 C ATOM 659 OG SER A 78 13.440 -23.234 -22.663 1.00 34.98 O ATOM 660 HG SER A 78 13.708 -23.994 -23.239 1.00 0.00 H ATOM 661 H SER A 78 12.624 -23.109 -19.753 1.00 0.00 H ATOM 662 N ASN A 79 12.248 -20.403 -21.675 1.00 26.64 N ATOM 663 CA ASN A 79 11.682 -19.280 -22.429 1.00 24.56 C ATOM 664 C ASN A 79 11.200 -18.115 -21.574 1.00 27.04 C ATOM 665 O ASN A 79 10.491 -17.255 -22.049 1.00 24.70 O ATOM 666 CB ASN A 79 10.539 -19.804 -23.310 1.00 29.03 C ATOM 667 CG ASN A 79 11.029 -20.828 -24.338 1.00 38.00 C ATOM 668 OD1 ASN A 79 10.694 -22.039 -24.293 1.00 40.57 O ATOM 669 ND2 ASN A 79 11.881 -20.351 -25.246 1.00 35.20 N ATOM 670 HD22 ASN A 79 12.130 -19.341 -25.246 1.00 0.00 H ATOM 671 HD21 ASN A 79 12.297 -20.989 -25.955 1.00 0.00 H ATOM 672 H ASN A 79 11.607 -21.052 -21.176 1.00 0.00 H ATOM 673 N ASP A 80 11.579 -18.094 -20.304 1.00 20.00 N ATOM 674 CA ASP A 80 11.218 -17.000 -19.419 1.00 20.58 C ATOM 675 C ASP A 80 12.472 -16.246 -18.945 1.00 16.38 C ATOM 676 O ASP A 80 13.606 -16.832 -18.958 1.00 21.48 O ATOM 677 CB ASP A 80 10.423 -17.618 -18.243 1.00 20.78 C ATOM 678 CG ASP A 80 9.826 -16.580 -17.347 1.00 17.46 C ATOM 679 OD1 ASP A 80 8.716 -16.116 -17.685 1.00 21.50 O ATOM 680 OD2 ASP A 80 10.455 -16.161 -16.358 1.00 18.70 O ATOM 681 H ASP A 80 12.149 -18.880 -19.932 1.00 0.00 H ATOM 682 N LEU A 81 12.285 -14.993 -18.479 1.00 16.79 N ATOM 683 CA LEU A 81 13.359 -14.277 -17.777 1.00 16.58 C ATOM 684 C LEU A 81 14.068 -15.147 -16.757 1.00 20.73 C ATOM 685 O LEU A 81 15.307 -15.019 -16.536 1.00 19.75 O ATOM 686 CB LEU A 81 12.913 -12.965 -17.093 1.00 16.64 C ATOM 687 CG LEU A 81 12.262 -11.982 -18.048 1.00 18.94 C ATOM 688 CD1 LEU A 81 11.873 -10.756 -17.246 1.00 22.74 C ATOM 689 CD2 LEU A 81 13.255 -11.598 -19.118 1.00 24.10 C ATOM 690 H LEU A 81 11.366 -14.527 -18.619 1.00 0.00 H ATOM 691 N LEU A 82 13.314 -16.030 -16.097 1.00 15.92 N ATOM 692 CA LEU A 82 13.914 -16.892 -15.076 1.00 17.11 C ATOM 693 C LEU A 82 15.046 -17.806 -15.556 1.00 15.41 C ATOM 694 O LEU A 82 16.061 -18.066 -14.842 1.00 17.27 O ATOM 695 CB LEU A 82 12.772 -17.695 -14.396 1.00 16.97 C ATOM 696 CG LEU A 82 13.192 -18.563 -13.252 1.00 15.87 C ATOM 697 CD1 LEU A 82 13.846 -17.688 -12.195 1.00 19.60 C ATOM 698 CD2 LEU A 82 11.926 -19.299 -12.670 1.00 18.42 C ATOM 699 H LEU A 82 12.299 -16.106 -16.308 1.00 0.00 H ATOM 700 N GLY A 83 14.901 -18.272 -16.776 1.00 19.20 N ATOM 701 CA GLY A 83 15.914 -19.131 -17.327 1.00 23.52 C ATOM 702 C GLY A 83 17.189 -18.349 -17.607 1.00 22.85 C ATOM 703 O GLY A 83 18.281 -18.943 -17.432 1.00 22.84 O ATOM 704 H GLY A 83 14.062 -18.022 -17.337 1.00 0.00 H ATOM 705 N ASP A 84 17.083 -17.072 -18.011 1.00 21.37 N ATOM 706 CA ASP A 84 18.277 -16.220 -18.184 1.00 24.01 C ATOM 707 C ASP A 84 18.931 -15.892 -16.876 1.00 28.19 C ATOM 708 O ASP A 84 20.167 -15.902 -16.721 1.00 29.99 O ATOM 709 CB ASP A 84 17.964 -14.897 -18.934 1.00 22.04 C ATOM 710 CG ASP A 84 18.387 -14.949 -20.436 1.00 31.90 C ATOM 711 OD1 ASP A 84 19.180 -15.857 -20.771 1.00 34.59 O ATOM 712 OD2 ASP A 84 17.930 -14.147 -21.304 1.00 29.48 O ATOM 713 H ASP A 84 16.141 -16.676 -18.206 1.00 0.00 H ATOM 714 N LEU A 85 18.094 -15.635 -15.891 1.00 21.17 N ATOM 715 CA LEU A 85 18.588 -15.363 -14.576 1.00 20.14 C ATOM 716 C LEU A 85 19.414 -16.533 -13.998 1.00 23.54 C ATOM 717 O LEU A 85 20.510 -16.315 -13.451 1.00 24.27 O ATOM 718 CB LEU A 85 17.397 -15.147 -13.613 1.00 22.83 C ATOM 719 CG LEU A 85 17.692 -14.689 -12.187 1.00 22.02 C ATOM 720 CD1 LEU A 85 18.118 -13.230 -12.176 1.00 32.56 C ATOM 721 CD2 LEU A 85 16.504 -14.970 -11.280 1.00 21.43 C ATOM 722 H LEU A 85 17.070 -15.630 -16.070 1.00 0.00 H ATOM 723 N PHE A 86 18.874 -17.763 -14.074 1.00 18.66 N ATOM 724 CA PHE A 86 19.485 -18.977 -13.476 1.00 15.59 C ATOM 725 C PHE A 86 20.503 -19.670 -14.382 1.00 17.11 C ATOM 726 O PHE A 86 21.299 -20.514 -13.908 1.00 21.18 O ATOM 727 CB PHE A 86 18.442 -20.051 -13.067 1.00 15.61 C ATOM 728 CG PHE A 86 17.694 -19.749 -11.808 1.00 17.19 C ATOM 729 CD1 PHE A 86 17.996 -18.612 -11.060 1.00 18.15 C ATOM 730 CD2 PHE A 86 16.661 -20.611 -11.361 1.00 16.90 C ATOM 731 CE1 PHE A 86 17.305 -18.346 -9.844 1.00 18.82 C ATOM 732 CE2 PHE A 86 15.994 -20.343 -10.172 1.00 17.82 C ATOM 733 CZ PHE A 86 16.317 -19.194 -9.417 1.00 18.52 C ATOM 734 H PHE A 86 17.973 -17.870 -14.583 1.00 0.00 H ATOM 735 N GLY A 87 20.444 -19.388 -15.673 1.00 20.94 N ATOM 736 CA GLY A 87 21.298 -20.084 -16.595 1.00 18.82 C ATOM 737 C GLY A 87 21.044 -21.551 -16.893 1.00 30.20 C ATOM 738 O GLY A 87 21.953 -22.262 -17.281 1.00 32.60 O ATOM 739 H GLY A 87 19.782 -18.665 -16.019 1.00 0.00 H ATOM 740 N VAL A 88 19.813 -22.011 -16.681 1.00 25.87 N ATOM 741 CA VAL A 88 19.423 -23.392 -16.997 1.00 21.50 C ATOM 742 C VAL A 88 18.036 -23.413 -17.655 1.00 22.91 C ATOM 743 O VAL A 88 17.253 -22.478 -17.437 1.00 26.24 O ATOM 744 CB VAL A 88 19.317 -24.266 -15.686 1.00 21.81 C ATOM 745 CG1 VAL A 88 20.684 -24.349 -14.948 1.00 24.38 C ATOM 746 CG2 VAL A 88 18.296 -23.681 -14.751 1.00 21.03 C ATOM 747 H VAL A 88 19.101 -21.369 -16.277 1.00 0.00 H ATOM 748 N PRO A 89 17.718 -24.490 -18.387 1.00 23.44 N ATOM 749 CA PRO A 89 16.423 -24.624 -19.075 1.00 20.86 C ATOM 750 C PRO A 89 15.311 -25.135 -18.130 1.00 23.21 C ATOM 751 O PRO A 89 14.111 -24.973 -18.462 1.00 25.27 O ATOM 752 CB PRO A 89 16.704 -25.685 -20.154 1.00 26.00 C ATOM 753 CG PRO A 89 17.775 -26.534 -19.523 1.00 25.73 C ATOM 754 CD PRO A 89 18.659 -25.540 -18.832 1.00 26.94 C ATOM 755 N SER A 90 15.690 -25.783 -17.030 1.00 20.72 N ATOM 756 CA SER A 90 14.689 -26.338 -16.113 1.00 20.58 C ATOM 757 C SER A 90 15.438 -26.710 -14.877 1.00 20.26 C ATOM 758 O SER A 90 16.681 -26.774 -14.836 1.00 23.45 O ATOM 759 CB SER A 90 14.001 -27.604 -16.667 1.00 23.93 C ATOM 760 OG SER A 90 14.952 -28.658 -16.807 1.00 27.35 O ATOM 761 HG SER A 90 15.348 -28.863 -15.923 1.00 0.00 H ATOM 762 H SER A 90 16.702 -25.896 -16.820 1.00 0.00 H ATOM 763 N PHE A 91 14.708 -26.913 -13.804 1.00 17.98 N ATOM 764 CA PHE A 91 15.342 -27.350 -12.563 1.00 17.63 C ATOM 765 C PHE A 91 14.346 -28.055 -11.692 1.00 18.27 C ATOM 766 O PHE A 91 13.141 -27.840 -11.840 1.00 18.94 O ATOM 767 CB PHE A 91 15.969 -26.174 -11.808 1.00 17.00 C ATOM 768 CG PHE A 91 14.999 -25.097 -11.395 1.00 16.93 C ATOM 769 CD1 PHE A 91 14.712 -24.084 -12.279 1.00 19.86 C ATOM 770 CD2 PHE A 91 14.373 -25.107 -10.184 1.00 16.78 C ATOM 771 CE1 PHE A 91 13.803 -23.040 -11.974 1.00 18.87 C ATOM 772 CE2 PHE A 91 13.439 -24.040 -9.867 1.00 17.49 C ATOM 773 CZ PHE A 91 13.169 -23.031 -10.748 1.00 18.71 C ATOM 774 H PHE A 91 13.679 -26.763 -13.838 1.00 0.00 H ATOM 775 N SER A 92 14.828 -28.904 -10.791 1.00 16.32 N ATOM 776 CA SER A 92 13.911 -29.555 -9.881 1.00 18.31 C ATOM 777 C SER A 92 13.558 -28.649 -8.705 1.00 17.22 C ATOM 778 O SER A 92 14.465 -28.056 -8.065 1.00 16.79 O ATOM 779 CB SER A 92 14.564 -30.836 -9.381 1.00 19.59 C ATOM 780 OG SER A 92 13.921 -31.313 -8.189 1.00 20.76 O ATOM 781 HG SER A 92 14.365 -32.145 -7.886 1.00 0.00 H ATOM 782 H SER A 92 15.849 -29.098 -10.741 1.00 0.00 H ATOM 783 N VAL A 93 12.262 -28.567 -8.369 1.00 17.52 N ATOM 784 CA VAL A 93 11.854 -27.739 -7.222 1.00 15.49 C ATOM 785 C VAL A 93 12.278 -28.366 -5.907 1.00 15.92 C ATOM 786 O VAL A 93 12.225 -27.680 -4.922 1.00 15.07 O ATOM 787 CB VAL A 93 10.329 -27.553 -7.208 1.00 15.66 C ATOM 788 CG1 VAL A 93 9.828 -26.925 -8.513 1.00 20.04 C ATOM 789 CG2 VAL A 93 9.634 -28.912 -6.996 1.00 17.36 C ATOM 790 H VAL A 93 11.547 -29.087 -8.917 1.00 0.00 H ATOM 791 N LYS A 94 12.732 -29.627 -5.921 1.00 14.99 N ATOM 792 CA LYS A 94 13.146 -30.317 -4.691 1.00 18.05 C ATOM 793 C LYS A 94 14.643 -30.193 -4.372 1.00 14.68 C ATOM 794 O LYS A 94 15.053 -30.623 -3.304 1.00 16.50 O ATOM 795 CB LYS A 94 12.774 -31.816 -4.736 1.00 19.12 C ATOM 796 CG LYS A 94 11.313 -32.110 -5.064 1.00 20.51 C ATOM 797 CD LYS A 94 10.861 -33.364 -4.369 1.00 32.41 C ATOM 798 CE LYS A 94 11.209 -34.561 -5.155 1.00 32.30 C ATOM 799 NZ LYS A 94 9.973 -35.370 -5.376 1.00 39.20 N ATOM 800 HZ1 LYS A 94 9.577 -35.654 -4.457 1.00 0.00 H ATOM 801 HZ2 LYS A 94 9.275 -34.799 -5.894 1.00 0.00 H ATOM 802 HZ3 LYS A 94 10.209 -36.218 -5.930 1.00 0.00 H ATOM 803 H LYS A 94 12.793 -30.132 -6.828 1.00 0.00 H ATOM 804 N GLU A 95 15.470 -29.667 -5.283 1.00 16.76 N ATOM 805 CA GLU A 95 16.950 -29.614 -5.086 1.00 15.53 C ATOM 806 C GLU A 95 17.339 -28.199 -4.587 1.00 14.38 C ATOM 807 O GLU A 95 17.766 -27.277 -5.285 1.00 14.56 O ATOM 808 CB GLU A 95 17.706 -30.003 -6.381 1.00 18.56 C ATOM 809 CG GLU A 95 17.530 -31.479 -6.631 1.00 18.89 C ATOM 810 CD GLU A 95 18.064 -31.958 -7.921 1.00 38.44 C ATOM 811 OE1 GLU A 95 18.586 -31.112 -8.680 1.00 36.75 O ATOM 812 OE2 GLU A 95 17.906 -33.177 -8.190 1.00 37.58 O ATOM 813 H GLU A 95 15.068 -29.281 -6.161 1.00 0.00 H ATOM 814 N HIS A 96 17.071 -27.997 -3.303 1.00 12.58 N ATOM 815 CA HIS A 96 17.142 -26.629 -2.769 1.00 12.27 C ATOM 816 C HIS A 96 18.529 -25.979 -2.769 1.00 13.26 C ATOM 817 O HIS A 96 18.641 -24.748 -2.977 1.00 12.62 O ATOM 818 CB HIS A 96 16.414 -26.511 -1.374 1.00 13.12 C ATOM 819 CG HIS A 96 14.944 -26.894 -1.447 1.00 13.41 C ATOM 820 ND1 HIS A 96 14.132 -26.991 -0.332 1.00 12.81 N ATOM 821 CD2 HIS A 96 14.133 -27.211 -2.500 1.00 14.13 C ATOM 822 CE1 HIS A 96 12.902 -27.357 -0.692 1.00 12.45 C ATOM 823 NE2 HIS A 96 12.871 -27.491 -2.002 1.00 13.85 N ATOM 824 H HIS A 96 16.815 -28.793 -2.685 1.00 0.00 H ATOM 825 N ARG A 97 19.575 -26.767 -2.462 1.00 12.80 N ATOM 826 CA ARG A 97 20.940 -26.219 -2.478 1.00 12.17 C ATOM 827 C ARG A 97 21.313 -25.729 -3.874 1.00 10.89 C ATOM 828 O ARG A 97 21.930 -24.680 -4.065 1.00 12.60 O ATOM 829 CB ARG A 97 21.969 -27.264 -1.997 1.00 12.34 C ATOM 830 CG ARG A 97 23.427 -26.898 -2.181 1.00 11.66 C ATOM 831 CD ARG A 97 23.856 -25.560 -1.616 1.00 13.39 C ATOM 832 NE ARG A 97 23.631 -25.592 -0.177 1.00 12.58 N ATOM 833 CZ ARG A 97 23.525 -24.483 0.556 1.00 10.72 C ATOM 834 NH1 ARG A 97 23.663 -23.267 0.048 1.00 13.05 N ATOM 835 NH2 ARG A 97 23.347 -24.628 1.866 1.00 12.74 N ATOM 836 HE ARG A 97 23.550 -26.514 0.296 1.00 0.00 H ATOM 837 HH12 ARG A 97 23.571 -22.433 0.663 1.00 0.00 H ATOM 838 HH11 ARG A 97 23.863 -23.146 -0.965 1.00 0.00 H ATOM 839 HH22 ARG A 97 23.259 -23.789 2.475 1.00 0.00 H ATOM 840 HH21 ARG A 97 23.295 -25.580 2.282 1.00 0.00 H ATOM 841 H ARG A 97 19.419 -27.765 -2.213 1.00 0.00 H ATOM 842 N LYS A 98 20.902 -26.492 -4.870 1.00 12.86 N ATOM 843 CA LYS A 98 21.183 -26.080 -6.248 1.00 14.20 C ATOM 844 C LYS A 98 20.466 -24.727 -6.564 1.00 12.22 C ATOM 845 O LYS A 98 21.060 -23.856 -7.215 1.00 13.12 O ATOM 846 CB LYS A 98 20.791 -27.193 -7.230 1.00 17.27 C ATOM 847 CG LYS A 98 21.604 -28.521 -7.121 1.00 21.19 C ATOM 848 CD LYS A 98 21.276 -29.379 -8.324 1.00 28.43 C ATOM 849 CE LYS A 98 22.082 -30.622 -8.286 1.00 32.77 C ATOM 850 NZ LYS A 98 21.543 -31.462 -7.220 1.00 37.87 N ATOM 851 HZ1 LYS A 98 21.611 -30.956 -6.314 1.00 0.00 H ATOM 852 HZ2 LYS A 98 20.547 -31.680 -7.423 1.00 0.00 H ATOM 853 HZ3 LYS A 98 22.089 -32.346 -7.167 1.00 0.00 H ATOM 854 H LYS A 98 20.385 -27.374 -4.679 1.00 0.00 H ATOM 855 N ILE A 99 19.232 -24.546 -6.056 1.00 14.13 N ATOM 856 CA ILE A 99 18.468 -23.293 -6.278 1.00 12.56 C ATOM 857 C ILE A 99 19.207 -22.111 -5.600 1.00 11.74 C ATOM 858 O ILE A 99 19.399 -21.045 -6.206 1.00 13.43 O ATOM 859 CB ILE A 99 16.956 -23.440 -5.873 1.00 12.82 C ATOM 860 CG1 ILE A 99 16.240 -24.483 -6.784 1.00 14.39 C ATOM 861 CG2 ILE A 99 16.267 -22.058 -5.791 1.00 14.49 C ATOM 862 CD1 ILE A 99 14.899 -25.018 -6.210 1.00 14.81 C ATOM 863 H ILE A 99 18.802 -25.306 -5.492 1.00 0.00 H ATOM 864 N TYR A 100 19.650 -22.300 -4.350 1.00 11.75 N ATOM 865 CA TYR A 100 20.381 -21.242 -3.664 1.00 11.66 C ATOM 866 C TYR A 100 21.658 -20.855 -4.445 1.00 12.45 C ATOM 867 O TYR A 100 21.948 -19.632 -4.630 1.00 13.12 O ATOM 868 CB TYR A 100 20.720 -21.735 -2.231 1.00 11.27 C ATOM 869 CG TYR A 100 19.735 -21.168 -1.211 1.00 10.14 C ATOM 870 CD1 TYR A 100 18.341 -21.455 -1.298 1.00 11.17 C ATOM 871 CD2 TYR A 100 20.185 -20.289 -0.224 1.00 11.88 C ATOM 872 CE1 TYR A 100 17.416 -20.843 -0.397 1.00 12.40 C ATOM 873 CE2 TYR A 100 19.265 -19.673 0.679 1.00 11.46 C ATOM 874 CZ TYR A 100 17.904 -19.983 0.564 1.00 11.15 C ATOM 875 OH TYR A 100 17.017 -19.389 1.413 1.00 13.00 O ATOM 876 HH TYR A 100 16.102 -19.707 1.208 1.00 0.00 H ATOM 877 H TYR A 100 19.472 -23.204 -3.868 1.00 0.00 H ATOM 878 N THR A 101 22.405 -21.865 -4.937 1.00 11.35 N ATOM 879 CA THR A 101 23.657 -21.595 -5.707 1.00 11.96 C ATOM 880 C THR A 101 23.350 -20.673 -6.884 1.00 13.37 C ATOM 881 O THR A 101 24.106 -19.709 -7.223 1.00 13.20 O ATOM 882 CB THR A 101 24.370 -22.924 -6.163 1.00 12.10 C ATOM 883 OG1 THR A 101 24.780 -23.630 -4.951 1.00 12.85 O ATOM 884 CG2 THR A 101 25.602 -22.684 -7.059 1.00 13.13 C ATOM 885 HG1 THR A 101 25.234 -24.474 -5.200 1.00 0.00 H ATOM 886 H THR A 101 22.105 -22.848 -4.778 1.00 0.00 H ATOM 887 N MET A 102 22.230 -20.967 -7.573 1.00 12.06 N ATOM 888 CA MET A 102 21.833 -20.190 -8.756 1.00 13.19 C ATOM 889 C MET A 102 21.440 -18.733 -8.375 1.00 14.05 C ATOM 890 O MET A 102 21.769 -17.788 -9.097 1.00 13.66 O ATOM 891 CB MET A 102 20.706 -20.894 -9.525 1.00 14.64 C ATOM 892 CG MET A 102 21.131 -22.211 -10.085 1.00 16.86 C ATOM 893 SD MET A 102 19.911 -23.022 -11.214 1.00 19.95 S ATOM 894 CE MET A 102 18.606 -23.471 -10.089 1.00 20.85 C ATOM 895 H MET A 102 21.634 -21.760 -7.261 1.00 0.00 H ATOM 896 N ILE A 103 20.699 -18.553 -7.289 1.00 13.17 N ATOM 897 CA ILE A 103 20.309 -17.189 -6.866 1.00 11.45 C ATOM 898 C ILE A 103 21.535 -16.360 -6.451 1.00 13.07 C ATOM 899 O ILE A 103 21.620 -15.154 -6.795 1.00 13.00 O ATOM 900 CB ILE A 103 19.229 -17.297 -5.761 1.00 10.07 C ATOM 901 CG1 ILE A 103 17.972 -18.003 -6.309 1.00 12.31 C ATOM 902 CG2 ILE A 103 18.913 -15.929 -5.099 1.00 13.17 C ATOM 903 CD1 ILE A 103 16.903 -18.342 -5.198 1.00 13.59 C ATOM 904 H ILE A 103 20.390 -19.375 -6.732 1.00 0.00 H ATOM 905 N TYR A 104 22.499 -16.971 -5.740 1.00 12.18 N ATOM 906 CA TYR A 104 23.678 -16.238 -5.240 1.00 11.24 C ATOM 907 C TYR A 104 24.506 -15.602 -6.380 1.00 13.40 C ATOM 908 O TYR A 104 25.174 -14.562 -6.195 1.00 15.16 O ATOM 909 CB TYR A 104 24.597 -17.216 -4.475 1.00 13.42 C ATOM 910 CG TYR A 104 24.128 -17.497 -3.077 1.00 12.73 C ATOM 911 CD1 TYR A 104 23.688 -16.469 -2.294 1.00 11.37 C ATOM 912 CD2 TYR A 104 24.226 -18.789 -2.519 1.00 12.45 C ATOM 913 CE1 TYR A 104 23.334 -16.677 -0.959 1.00 12.50 C ATOM 914 CE2 TYR A 104 23.876 -19.043 -1.220 1.00 11.82 C ATOM 915 CZ TYR A 104 23.435 -17.983 -0.460 1.00 12.25 C ATOM 916 OH TYR A 104 23.078 -18.205 0.862 1.00 13.00 O ATOM 917 HH TYR A 104 23.858 -18.559 1.358 1.00 0.00 H ATOM 918 H TYR A 104 22.411 -17.987 -5.537 1.00 0.00 H ATOM 919 N ARG A 105 24.478 -16.210 -7.549 1.00 12.49 N ATOM 920 CA ARG A 105 25.195 -15.655 -8.667 1.00 13.82 C ATOM 921 C ARG A 105 24.624 -14.281 -9.099 1.00 14.13 C ATOM 922 O ARG A 105 25.258 -13.522 -9.861 1.00 17.29 O ATOM 923 CB ARG A 105 25.233 -16.665 -9.815 1.00 18.77 C ATOM 924 CG ARG A 105 26.060 -17.900 -9.482 1.00 20.31 C ATOM 925 CD ARG A 105 26.080 -18.907 -10.638 1.00 26.70 C ATOM 926 NE ARG A 105 26.913 -20.060 -10.284 1.00 33.91 N ATOM 927 CZ ARG A 105 26.509 -21.338 -10.288 1.00 31.46 C ATOM 928 NH1 ARG A 105 25.256 -21.656 -10.665 1.00 32.79 N ATOM 929 NH2 ARG A 105 27.392 -22.304 -9.961 1.00 26.45 N ATOM 930 HE ARG A 105 27.898 -19.871 -10.007 1.00 0.00 H ATOM 931 HH12 ARG A 105 24.950 -22.650 -10.666 1.00 0.00 H ATOM 932 HH11 ARG A 105 24.595 -20.908 -10.956 1.00 0.00 H ATOM 933 HH22 ARG A 105 27.095 -23.301 -9.959 1.00 0.00 H ATOM 934 HH21 ARG A 105 28.370 -22.052 -9.711 1.00 0.00 H ATOM 935 H ARG A 105 23.938 -17.091 -7.664 1.00 0.00 H ATOM 936 N ASN A 106 23.420 -13.945 -8.673 1.00 12.98 N ATOM 937 CA ASN A 106 22.618 -12.769 -9.125 1.00 14.87 C ATOM 938 C ASN A 106 22.416 -11.667 -8.093 1.00 14.31 C ATOM 939 O ASN A 106 21.448 -10.859 -8.156 1.00 16.27 O ATOM 940 CB ASN A 106 21.230 -13.236 -9.675 1.00 14.08 C ATOM 941 CG ASN A 106 21.381 -13.972 -10.906 1.00 18.31 C ATOM 942 OD1 ASN A 106 21.649 -13.311 -11.909 1.00 23.12 O ATOM 943 ND2 ASN A 106 21.357 -15.316 -10.909 1.00 17.44 N ATOM 944 HD22 ASN A 106 21.125 -15.834 -10.037 1.00 0.00 H ATOM 945 HD21 ASN A 106 21.570 -15.838 -11.783 1.00 0.00 H ATOM 946 H ASN A 106 22.988 -14.559 -7.953 1.00 0.00 H ATOM 947 N LEU A 107 23.357 -11.601 -7.151 1.00 13.89 N ATOM 948 CA LEU A 107 23.235 -10.583 -6.118 1.00 13.11 C ATOM 949 C LEU A 107 24.638 -10.351 -5.499 1.00 13.12 C ATOM 950 O LEU A 107 25.638 -11.112 -5.791 1.00 16.45 O ATOM 951 CB LEU A 107 22.187 -11.058 -5.077 1.00 11.56 C ATOM 952 CG LEU A 107 22.490 -12.464 -4.476 1.00 13.61 C ATOM 953 CD1 LEU A 107 23.554 -12.431 -3.420 1.00 16.15 C ATOM 954 CD2 LEU A 107 21.161 -13.039 -3.901 1.00 17.46 C ATOM 955 H LEU A 107 24.160 -12.262 -7.154 1.00 0.00 H ATOM 956 N VAL A 108 24.742 -9.326 -4.640 1.00 14.98 N ATOM 957 CA VAL A 108 25.929 -9.110 -3.830 1.00 14.69 C ATOM 958 C VAL A 108 25.500 -9.368 -2.404 1.00 14.88 C ATOM 959 O VAL A 108 24.460 -8.793 -1.949 1.00 14.27 O ATOM 960 CB VAL A 108 26.530 -7.640 -3.971 1.00 16.08 C ATOM 961 CG1 VAL A 108 27.764 -7.448 -3.122 1.00 18.89 C ATOM 962 CG2 VAL A 108 26.946 -7.388 -5.390 1.00 18.26 C ATOM 963 H VAL A 108 23.946 -8.663 -4.551 1.00 0.00 H ATOM 964 N VAL A 109 26.234 -10.250 -1.727 1.00 12.33 N ATOM 965 CA VAL A 109 25.929 -10.504 -0.359 1.00 13.40 C ATOM 966 C VAL A 109 26.434 -9.308 0.448 1.00 14.13 C ATOM 967 O VAL A 109 27.583 -8.838 0.278 1.00 14.37 O ATOM 968 CB VAL A 109 26.621 -11.814 0.186 1.00 13.04 C ATOM 969 CG1 VAL A 109 26.253 -11.997 1.607 1.00 12.82 C ATOM 970 CG2 VAL A 109 26.131 -13.016 -0.640 1.00 12.95 C ATOM 971 H VAL A 109 27.020 -10.747 -2.192 1.00 0.00 H ATOM 972 N VAL A 110 25.570 -8.816 1.357 1.00 13.25 N ATOM 973 CA VAL A 110 25.909 -7.693 2.241 1.00 16.78 C ATOM 974 C VAL A 110 26.958 -8.092 3.289 1.00 16.77 C ATOM 975 O VAL A 110 26.845 -9.186 3.819 1.00 17.10 O ATOM 976 CB VAL A 110 24.601 -7.076 2.886 1.00 13.53 C ATOM 977 CG1 VAL A 110 24.943 -5.961 3.901 1.00 18.92 C ATOM 978 CG2 VAL A 110 23.638 -6.560 1.814 1.00 18.99 C ATOM 979 OXT VAL A 110 27.930 -7.337 3.543 1.00 16.75 O ATOM 980 H VAL A 110 24.627 -9.248 1.436 1.00 0.00 H TER 981 VAL A 110 HETATM 982 O HOH 1 14.402 -20.298 1.738 1.00 13.34 O HETATM 983 O HOH 2 24.826 -22.297 -2.418 1.00 13.82 O HETATM 984 O HOH 3 5.665 -17.479 -3.043 1.00 14.49 O HETATM 985 O HOH 4 21.168 -22.172 10.960 1.00 16.04 O HETATM 986 O HOH 5 2.181 -24.026 -6.139 1.00 14.12 O HETATM 987 O HOH 6 3.217 -24.615 -15.673 1.00 16.08 O HETATM 988 O HOH 7 3.558 -26.279 -5.160 1.00 14.93 O HETATM 989 O HOH 8 19.446 -29.652 -1.387 1.00 15.90 O HETATM 990 O HOH 9 30.119 -9.839 -0.657 1.00 20.05 O HETATM 991 O HOH 10 5.818 -29.042 -5.593 1.00 16.25 O HETATM 992 O HOH 11 28.566 -4.849 2.494 1.00 20.31 O HETATM 993 O HOH 12 25.056 -26.345 -5.601 1.00 21.75 O HETATM 994 O HOH 13 18.678 -10.826 8.452 1.00 18.89 O HETATM 995 O HOH 14 16.452 -3.427 -11.885 1.00 20.63 O HETATM 996 O HOH 15 28.349 -11.722 -3.208 1.00 17.96 O HETATM 997 O HOH 16 24.639 -10.777 4.943 1.00 19.17 O HETATM 998 O HOH 17 4.516 -18.252 1.748 1.00 16.93 O HETATM 999 O HOH 18 24.574 -17.747 12.265 1.00 22.32 O HETATM 1000 O HOH 19 19.061 -12.464 -23.174 1.00 18.55 O HETATM 1001 O HOH 20 27.179 -14.162 -4.171 1.00 18.66 O HETATM 1002 O HOH 21 11.069 -15.132 -24.043 1.00 21.92 O HETATM 1003 O HOH 22 23.692 -28.437 0.887 1.00 20.20 O HETATM 1004 O HOH 23 6.693 -24.226 0.623 1.00 19.49 O HETATM 1005 O HOH 24 26.850 -19.272 -6.288 1.00 27.26 O HETATM 1006 O HOH 25 12.662 -11.344 5.997 1.00 22.79 O HETATM 1007 O HOH 26 22.498 -27.238 3.051 1.00 24.27 O HETATM 1008 O HOH 27 26.576 -21.493 0.961 1.00 15.67 O HETATM 1009 O HOH 28 5.032 -15.736 4.468 1.00 18.75 O HETATM 1010 O HOH 29 -2.033 -29.954 -10.163 1.00 23.52 O HETATM 1011 O HOH 30 14.038 -2.638 -10.322 1.00 24.31 O HETATM 1012 O HOH 31 23.084 -24.830 -9.021 1.00 22.58 O HETATM 1013 O HOH 32 15.231 -18.689 8.450 1.00 24.02 O HETATM 1014 O HOH 33 20.545 -3.703 -8.822 1.00 29.47 O HETATM 1015 O HOH 34 26.632 -4.112 -1.201 1.00 24.92 O HETATM 1016 O HOH 35 1.532 -11.837 -4.672 1.00 29.39 O HETATM 1017 O HOH 36 28.505 -17.090 -6.879 1.00 25.11 O HETATM 1018 O HOH 37 17.815 -29.211 -10.439 1.00 25.97 O HETATM 1019 O HOH 38 28.518 -6.019 0.060 1.00 21.69 O HETATM 1020 O HOH 39 7.186 -25.433 -15.916 1.00 24.61 O HETATM 1021 O HOH 40 15.289 -31.836 4.661 1.00 33.19 O HETATM 1022 O HOH 41 9.504 -5.256 -0.419 1.00 26.79 O HETATM 1023 O HOH 42 6.986 -17.172 -19.500 1.00 22.45 O HETATM 1024 O HOH 43 -2.953 -25.717 -11.429 1.00 27.70 O HETATM 1025 O HOH 44 7.675 -20.376 4.686 1.00 27.67 O HETATM 1026 O HOH 45 5.268 -21.645 -19.351 1.00 27.92 O HETATM 1027 O HOH 46 27.129 -16.055 -2.015 1.00 22.74 O HETATM 1028 O HOH 47 2.507 -32.975 -14.956 1.00 29.29 O HETATM 1029 O HOH 48 12.209 -30.584 1.650 1.00 23.46 O HETATM 1030 O HOH 49 6.909 -2.869 -6.764 1.00 28.82 O HETATM 1031 O HOH 50 23.835 -16.843 -13.432 1.00 36.13 O HETATM 1032 O HOH 51 16.692 -25.620 8.079 1.00 21.95 O HETATM 1033 O HOH 52 -2.171 -22.976 -11.725 1.00 24.07 O HETATM 1034 O HOH 53 19.019 -27.852 -13.728 1.00 37.56 O HETATM 1035 O HOH 54 17.032 -8.635 8.404 1.00 26.53 O HETATM 1036 O HOH 55 4.406 -16.996 -18.691 1.00 25.75 O HETATM 1037 O HOH 56 21.812 -26.163 -11.127 1.00 32.98 O HETATM 1038 O HOH 57 3.789 -30.239 -17.959 1.00 23.30 O HETATM 1039 O HOH 58 19.651 -4.266 -5.101 1.00 26.19 O HETATM 1040 O HOH 59 9.042 -35.454 -11.952 1.00 39.53 O HETATM 1041 O HOH 60 11.540 -2.258 -11.576 1.00 29.98 O HETATM 1042 O HOH 61 25.341 -26.446 -8.230 1.00 26.04 O HETATM 1043 O HOH 62 27.608 -12.458 -7.315 1.00 36.69 O HETATM 1044 O HOH 63 29.844 -10.607 -5.306 1.00 33.15 O HETATM 1045 O HOH 64 -2.992 -29.640 -12.663 1.00 34.19 O HETATM 1046 O HOH 65 9.168 -31.169 1.962 1.00 29.52 O HETATM 1047 O HOH 66 7.518 -19.896 -20.371 1.00 30.24 O HETATM 1048 O HOH 67 14.444 -0.480 -9.115 1.00 36.77 O HETATM 1049 O HOH 68 19.893 -27.576 -11.534 1.00 42.63 O HETATM 1050 O HOH 69 23.284 -30.390 -3.858 1.00 35.23 O HETATM 1051 O HOH 70 6.691 -23.431 -17.769 1.00 28.69 O HETATM 1052 O HOH 71 2.670 -21.274 -18.510 1.00 31.64 O HETATM 1053 O HOH 72 15.366 -30.566 -14.487 1.00 37.51 O HETATM 1054 O HOH 73 4.325 -37.098 -8.213 1.00 37.22 O HETATM 1055 O HOH 74 7.876 -15.615 -21.536 1.00 34.07 O HETATM 1056 O HOH 75 3.955 -10.759 -4.115 1.00 39.74 O HETATM 1057 O HOH 76 13.586 -32.633 2.937 1.00 43.77 O HETATM 1058 O HOH 77 23.887 -30.819 -1.325 1.00 31.47 O HETATM 1059 O HOH 78 -4.531 -21.145 -11.893 1.00 35.19 O HETATM 1060 O HOH 79 7.985 -33.433 1.338 1.00 30.37 O HETATM 1061 O HOH 80 17.157 -27.496 -8.227 1.00 28.26 O HETATM 1062 O HOH 81 20.609 -1.570 3.550 1.00 29.52 O HETATM 1063 O HOH 82 23.140 -3.143 -9.029 1.00 42.42 O HETATM 1064 O HOH 83 10.857 -31.134 5.974 1.00 43.01 O HETATM 1065 O HOH 84 24.016 -24.845 -13.279 1.00 42.37 O HETATM 1066 O HOH 85 5.723 -10.449 -13.009 1.00 36.64 O HETATM 1067 O HOH 86 1.268 -10.263 -6.938 1.00 36.35 O HETATM 1068 O HOH 87 22.752 -18.517 -11.647 1.00 21.17 O HETATM 1069 O HOH 88 11.442 -28.300 3.389 1.00 24.91 O HETATM 1070 O HOH 89 5.546 -5.101 -14.459 1.00 47.18 O HETATM 1071 O HOH 90 9.939 -21.558 -20.205 1.00 27.69 O HETATM 1072 O HOH 91 6.150 -14.170 6.555 1.00 32.98 O HETATM 1073 O HOH 92 27.936 -24.970 -8.992 1.00 32.85 O HETATM 1074 O HOH 93 1.008 -14.912 -16.776 1.00 41.03 O HETATM 1075 O HOH 94 25.569 -28.670 -4.449 1.00 28.15 O HETATM 1076 O HOH 95 21.438 -29.975 0.367 1.00 39.21 O HETATM 1077 O HOH 96 23.608 -21.924 -13.029 1.00 37.94 O HETATM 1078 O HOH 97 2.066 -40.578 -3.071 1.00 36.84 O HETATM 1079 O HOH 98 22.207 -16.630 -17.882 1.00 42.11 O HETATM 1080 O HOH 99 19.884 -27.976 6.492 1.00 35.51 O HETATM 1081 O HOH 100 10.447 -35.929 0.781 1.00 47.34 O HETATM 1082 O HOH 101 29.655 -15.675 -4.787 1.00 29.29 O HETATM 1083 O HOH 102 7.682 -22.531 2.679 1.00 29.48 O HETATM 1084 O HOH 103 14.335 -24.205 8.488 1.00 36.04 O HETATM 1085 O HOH 104 13.724 -12.026 8.548 1.00 30.01 O HETATM 1086 O HOH 105 2.922 -34.900 -13.321 1.00 47.82 O HETATM 1087 O HOH 106 26.230 -20.679 -14.231 1.00 46.90 O HETATM 1088 O HOH 107 8.085 -10.882 -16.601 1.00 38.99 O HETATM 1089 O HOH 108 4.818 -36.240 -13.449 1.00 46.34 O HETATM 1090 O HOH 109 9.827 -11.842 5.228 1.00 45.99 O HETATM 1091 O HOH 110 28.570 -2.072 -0.923 1.00 43.06 O HETATM 1092 O HOH 111 -1.286 -14.480 -13.806 1.00 31.88 O HETATM 1093 O HOH 112 31.163 -3.956 2.640 1.00 30.75 O HETATM 1094 O HOH 113 -3.834 -24.698 -14.595 1.00 39.34 O HETATM 1095 O HOH 114 20.334 -29.595 -4.170 1.00 19.31 O HETATM 1096 O HOH 115 7.788 -37.561 -13.431 1.00 41.93 O HETATM 1097 O HOH 116 10.198 -0.192 -10.327 1.00 46.02 O HETATM 1098 O HOH 117 11.334 -12.919 10.090 1.00 40.63 O HETATM 1099 O HOH 118 10.191 -26.275 1.748 1.00 30.11 O HETATM 1100 O HOH 119 10.036 -17.193 8.198 1.00 39.14 O HETATM 1101 O HOH 120 9.592 -13.654 -18.997 1.00 37.04 O HETATM 1102 O HOH 121 8.693 -36.382 -8.351 1.00 48.61 O HETATM 1103 O HOH 122 17.190 -28.859 8.656 1.00 40.75 O HETATM 1104 O HOH 123 8.090 -39.876 -11.264 1.00 44.55 O HETATM 1105 O HOH 124 24.320 -21.489 -18.920 1.00 49.08 O HETATM 1106 O HOH 125 24.017 -5.275 -5.833 1.00 26.87 O HETATM 1107 O HOH 126 25.851 -3.814 -3.721 1.00 30.06 O HETATM 1108 O HOH 127 4.614 -2.922 -10.192 1.00 41.16 O HETATM 1109 O HOH 128 3.854 -5.514 -12.211 1.00 40.79 O HETATM 1110 O HOH 129 25.440 -4.933 -7.999 1.00 47.05 O HETATM 1111 O HOH 130 18.172 -4.610 5.476 1.00 42.21 O HETATM 1112 O HOH 131 17.758 -33.251 0.446 1.00 43.81 O HETATM 1113 O HOH 132 16.981 -32.668 -2.241 1.00 32.68 O HETATM 1114 O HOH 133 17.026 -24.336 12.719 1.00 37.31 O HETATM 1115 O HOH 134 -5.394 -17.036 -13.714 1.00 45.95 O HETATM 1116 O HOH 135 6.917 -42.146 -10.727 1.00 51.23 O HETATM 1117 O HOH 136 13.000 -33.998 -8.386 1.00 45.14 O HETATM 1118 O HOH 137 7.485 -26.786 1.383 1.00 21.83 O HETATM 1119 O HOH 138 5.009 -20.717 3.119 1.00 28.19 O HETATM 1120 O HOH 139 0.653 -32.646 -11.300 1.00 26.46 O HETATM 1121 O HOH 140 4.274 -22.431 -21.804 1.00 29.25 O HETATM 1122 O HOH 141 28.194 -3.588 -5.019 1.00 47.36 O HETATM 1123 O HOH 142 4.251 -27.647 -13.184 1.00 24.56 O HETATM 1124 O HOH 143 3.107 -9.528 -1.820 1.00 40.79 O HETATM 1125 O HOH 144 11.767 -36.751 -2.381 1.00 40.92 O HETATM 1126 O HOH 145 8.380 -12.784 6.926 1.00 39.32 O HETATM 1127 O HOH 146 -3.661 -18.284 -13.035 1.00 49.37 O HETATM 1128 O HOH 147 28.840 -14.341 -8.324 1.00 47.04 O HETATM 1129 O HOH 148 13.674 -34.602 -1.598 1.00 44.92 O HETATM 1130 O HOH 149 31.150 -13.690 -5.172 1.00 47.24 O HETATM 1131 C12 UNN A 150 12.566 -24.166 -2.624 1.00 -0.05 C HETATM 1132 C11 UNN A 150 13.522 -23.490 -1.893 1.00 0.03 C HETATM 1133 CL1 UNN A 150 15.188 -23.373 -2.506 1.00 -0.07 CL HETATM 1134 C10 UNN A 150 13.250 -22.880 -0.692 1.00 -0.05 C HETATM 1135 C9 UNN A 150 11.917 -22.957 -0.169 1.00 -0.07 C HETATM 1136 C8 UNN A 150 10.924 -23.640 -0.926 1.00 -0.06 C HETATM 1137 C7 UNN A 150 11.210 -24.237 -2.152 1.00 -0.04 C HETATM 1138 C2 UNN A 150 10.109 -24.974 -2.986 1.00 0.03 C HETATM 1139 C3 UNN A 150 9.149 -25.887 -2.126 1.00 -0.02 C HETATM 1140 C4 UNN A 150 8.201 -26.694 -3.060 1.00 0.06 C HETATM 1141 C16 UNN A 150 8.764 -27.911 -3.787 1.00 0.01 C HETATM 1142 C26 UNN A 150 9.159 -29.141 -2.988 1.00 0.03 C HETATM 1143 C27 UNN A 150 8.348 -30.283 -2.971 1.00 -0.03 C HETATM 1144 C28 UNN A 150 8.720 -31.427 -2.251 1.00 -0.03 C HETATM 1145 C29 UNN A 150 9.977 -31.377 -1.620 1.00 0.03 C HETATM 1146 C31 UNN A 150 10.507 -32.627 -0.845 1.00 0.07 C HETATM 1147 O3 UNN A 150 11.720 -32.640 -0.468 1.00 -0.56 O HETATM 1148 O2 UNN A 150 9.749 -33.633 -0.812 1.00 -0.56 O HETATM 1149 C30 UNN A 150 10.778 -30.226 -1.716 1.00 0.02 C HETATM 1150 N2 UNN A 150 10.371 -29.146 -2.429 1.00 -0.29 N HETATM 1151 H UNN A 150 11.737 -30.201 -1.212 1.00 0.08 H HETATM 1152 H UNN A 150 8.078 -32.298 -2.184 1.00 0.08 H HETATM 1153 H UNN A 150 7.416 -30.282 -3.525 1.00 0.07 H HETATM 1154 H UNN A 150 9.664 -27.576 -4.324 1.00 0.05 H HETATM 1155 H UNN A 150 8.002 -28.232 -4.513 1.00 0.05 H HETATM 1156 C34 UNN A 150 7.006 -27.228 -2.155 1.00 -0.05 C HETATM 1157 H UNN A 150 6.559 -26.387 -1.604 1.00 0.02 H HETATM 1158 H UNN A 150 7.391 -27.971 -1.441 1.00 0.02 H HETATM 1159 H UNN A 150 6.242 -27.694 -2.794 1.00 0.02 H HETATM 1160 C5 UNN A 150 7.464 -25.791 -4.052 1.00 0.21 C HETATM 1161 O1 UNN A 150 6.450 -26.244 -4.638 1.00 -0.34 O HETATM 1162 N1 UNN A 150 7.944 -24.501 -4.302 1.00 -0.25 N HETATM 1163 C13 UNN A 150 7.146 -23.529 -5.151 1.00 0.07 C HETATM 1164 C14 UNN A 150 6.942 -24.082 -6.516 1.00 -0.02 C HETATM 1165 C32 UNN A 150 7.911 -23.539 -7.579 1.00 -0.05 C HETATM 1166 C33 UNN A 150 6.461 -22.975 -7.506 1.00 -0.05 C HETATM 1167 H UNN A 150 6.284 -21.951 -7.146 1.00 0.03 H HETATM 1168 H UNN A 150 5.734 -23.217 -8.295 1.00 0.03 H HETATM 1169 H UNN A 150 8.210 -24.175 -8.425 1.00 0.03 H HETATM 1170 H UNN A 150 8.760 -22.909 -7.276 1.00 0.03 H HETATM 1171 H UNN A 150 6.569 -25.117 -6.523 1.00 0.03 H HETATM 1172 C15 UNN A 150 5.733 -23.252 -4.508 1.00 0.09 C HETATM 1173 S1 UNN A 150 5.880 -22.453 -2.925 1.00 -0.02 S HETATM 1174 O4 UNN A 150 6.254 -23.566 -2.002 1.00 -0.17 O HETATM 1175 O5 UNN A 150 6.809 -21.309 -3.084 1.00 -0.17 O HETATM 1176 C22 UNN A 150 4.243 -21.826 -2.386 1.00 0.08 C HETATM 1177 C24 UNN A 150 3.822 -20.634 -3.220 1.00 -0.04 C HETATM 1178 H UNN A 150 2.839 -20.276 -2.879 1.00 0.03 H HETATM 1179 H UNN A 150 3.757 -20.931 -4.277 1.00 0.03 H HETATM 1180 H UNN A 150 4.564 -19.829 -3.110 1.00 0.03 H HETATM 1181 C25 UNN A 150 4.368 -21.310 -0.973 1.00 -0.04 C HETATM 1182 H UNN A 150 3.393 -20.930 -0.634 1.00 0.03 H HETATM 1183 H UNN A 150 5.109 -20.497 -0.944 1.00 0.03 H HETATM 1184 H UNN A 150 4.693 -22.127 -0.312 1.00 0.03 H HETATM 1185 C23 UNN A 150 3.236 -23.009 -2.435 1.00 -0.04 C HETATM 1186 H UNN A 150 2.243 -22.659 -2.115 1.00 0.03 H HETATM 1187 H UNN A 150 3.577 -23.809 -1.761 1.00 0.03 H HETATM 1188 H UNN A 150 3.175 -23.396 -3.463 1.00 0.03 H HETATM 1189 H UNN A 150 5.206 -24.209 -4.378 1.00 0.05 H HETATM 1190 H UNN A 150 5.154 -22.604 -5.183 1.00 0.05 H HETATM 1191 H UNN A 150 7.702 -22.582 -5.223 1.00 0.06 H HETATM 1192 C1 UNN A 150 9.161 -23.912 -3.658 1.00 0.09 C HETATM 1193 C6 UNN A 150 10.044 -22.979 -4.606 1.00 -0.02 C HETATM 1194 C17 UNN A 150 10.854 -23.560 -5.605 1.00 -0.06 C HETATM 1195 C18 UNN A 150 11.665 -22.664 -6.385 1.00 -0.05 C HETATM 1196 C19 UNN A 150 11.692 -21.311 -6.095 1.00 0.03 C HETATM 1197 CL2 UNN A 150 12.759 -20.284 -7.079 1.00 -0.08 CL HETATM 1198 C20 UNN A 150 10.885 -20.728 -5.137 1.00 -0.05 C HETATM 1199 C21 UNN A 150 10.056 -21.595 -4.355 1.00 -0.06 C HETATM 1200 H UNN A 150 9.436 -21.183 -3.567 1.00 0.06 H HETATM 1201 H UNN A 150 10.880 -19.655 -4.983 1.00 0.06 H HETATM 1202 H UNN A 150 12.259 -23.051 -7.205 1.00 0.06 H HETATM 1203 H UNN A 150 10.864 -24.630 -5.776 1.00 0.06 H HETATM 1204 H UNN A 150 8.783 -23.269 -2.850 1.00 0.07 H HETATM 1205 H UNN A 150 8.548 -25.254 -1.456 1.00 0.03 H HETATM 1206 H UNN A 150 9.751 -26.586 -1.527 1.00 0.03 H HETATM 1207 H UNN A 150 10.604 -25.586 -3.754 1.00 0.05 H HETATM 1208 H UNN A 150 9.914 -23.698 -0.537 1.00 0.06 H HETATM 1209 H UNN A 150 11.671 -22.504 0.784 1.00 0.06 H HETATM 1210 H UNN A 150 14.027 -22.352 -0.151 1.00 0.06 H HETATM 1211 H UNN A 150 12.839 -24.645 -3.557 1.00 0.06 H CONECT 1 2 9 10 11 CONECT 9 1 CONECT 10 1 CONECT 11 1 CONECT 1131 1132 1137 1211 CONECT 1132 1131 1133 1134 CONECT 1133 1132 CONECT 1134 1132 1135 1210 CONECT 1135 1134 1136 1209 CONECT 1136 1135 1137 1208 CONECT 1137 1131 1136 1138 CONECT 1138 1137 1139 1192 1207 CONECT 1139 1138 1140 1205 1206 CONECT 1140 1139 1141 1156 1160 CONECT 1141 1140 1142 1154 1155 CONECT 1142 1141 1143 1150 CONECT 1143 1142 1144 1153 CONECT 1144 1143 1145 1152 CONECT 1145 1144 1146 1149 CONECT 1146 1145 1147 1148 CONECT 1147 1146 CONECT 1148 1146 CONECT 1149 1145 1150 1151 CONECT 1150 1142 1149 CONECT 1151 1149 CONECT 1152 1144 CONECT 1153 1143 CONECT 1154 1141 CONECT 1155 1141 CONECT 1156 1140 1157 1158 1159 CONECT 1157 1156 CONECT 1158 1156 CONECT 1159 1156 CONECT 1160 1140 1161 1162 CONECT 1161 1160 CONECT 1162 1160 1163 1192 CONECT 1163 1162 1164 1172 1191 CONECT 1164 1163 1165 1166 1171 CONECT 1165 1164 1166 1169 1170 CONECT 1166 1164 1165 1167 1168 CONECT 1167 1166 CONECT 1168 1166 CONECT 1169 1165 CONECT 1170 1165 CONECT 1171 1164 CONECT 1172 1163 1173 1189 1190 CONECT 1173 1172 1174 1175 1176 CONECT 1174 1173 CONECT 1175 1173 CONECT 1176 1173 1177 1181 1185 CONECT 1177 1176 1178 1179 1180 CONECT 1178 1177 CONECT 1179 1177 CONECT 1180 1177 CONECT 1181 1176 1182 1183 1184 CONECT 1182 1181 CONECT 1183 1181 CONECT 1184 1181 CONECT 1185 1176 1186 1187 1188 CONECT 1186 1185 CONECT 1187 1185 CONECT 1188 1185 CONECT 1189 1172 CONECT 1190 1172 CONECT 1191 1163 CONECT 1192 1138 1162 1193 1204 CONECT 1193 1192 1194 1199 CONECT 1194 1193 1195 1203 CONECT 1195 1194 1196 1202 CONECT 1196 1195 1197 1198 CONECT 1197 1196 CONECT 1198 1196 1199 1201 CONECT 1199 1193 1198 1200 CONECT 1200 1199 CONECT 1201 1198 CONECT 1202 1195 CONECT 1203 1194 CONECT 1204 1192 CONECT 1205 1139 CONECT 1206 1139 CONECT 1207 1138 CONECT 1208 1136 CONECT 1209 1135 CONECT 1210 1134 CONECT 1211 1131 MASTER 0 0 0 0 0 0 0 0 1210 1 85 8 END
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Related entries of code: 4ogn
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
1rv1
RCSB PDB
PDBbind
85aa, >1RV1_1|Chains... at 98%
1t4e
RCSB PDB
PDBbind
96aa, >1T4E_1|Chains... at 98%
2axi
RCSB PDB
PDBbind
115aa, >2AXI_1|Chain... at 95%
2gv2
RCSB PDB
PDBbind
110aa, >2GV2_1|Chain... at 99%
2lzg
RCSB PDB
PDBbind
125aa, >2LZG_1|Chain... at 100%
3jzk
RCSB PDB
PDBbind
96aa, >3JZK_1|Chain... at 98%
3lbk
RCSB PDB
PDBbind
95aa, >3LBK_1|Chain... at 97%
3lbl
RCSB PDB
PDBbind
95aa, >3LBL_1|Chains... at 98%
3lnz
RCSB PDB
PDBbind
85aa, >3LNZ_1|Chains... at 100%
3tu1
RCSB PDB
PDBbind
108aa, >3TU1_1|Chain... at 100%
3vbg
RCSB PDB
PDBbind
85aa, >3VBG_1|Chains... at 98%
3vzv
RCSB PDB
PDBbind
87aa, >3VZV_1|Chains... at 96%
3w69
RCSB PDB
PDBbind
87aa, >3W69_1|Chains... at 96%
4dij
RCSB PDB
PDBbind
96aa, >4DIJ_1|Chains... at 97%
4ere
RCSB PDB
PDBbind
96aa, >4ERE_1|Chains... at 98%
4erf
RCSB PDB
PDBbind
96aa, >4ERF_1|Chains... at 98%
4hbm
RCSB PDB
PDBbind
120aa, >4HBM_1|Chains... at 100%
4hg7
RCSB PDB
PDBbind
97aa, >4HG7_1|Chain... at 93%
4jv7
RCSB PDB
PDBbind
96aa, >4JV7_1|Chain... at 97%
4jv9
RCSB PDB
PDBbind
96aa, >4JV9_1|Chain... at 97%
4jve
RCSB PDB
PDBbind
96aa, >4JVE_1|Chain... at 97%
4jwr
RCSB PDB
PDBbind
95aa, >4JWR_1|Chains... at 100%
4mdn
RCSB PDB
PDBbind
94aa, >4MDN_1|Chain... at 98%
4mdq
RCSB PDB
PDBbind
86aa, >4MDQ_1|Chain... at 100%
4oas
RCSB PDB
PDBbind
96aa, >4OAS_1|Chains... at 98%
4oba
RCSB PDB
PDBbind
96aa, >4OBA_1|Chains... at 98%
4occ
RCSB PDB
PDBbind
96aa, >4OCC_1|Chains... at 98%
4ode
RCSB PDB
PDBbind
105aa, >4ODE_1|Chain... at 100%
4odf
RCSB PDB
PDBbind
105aa, >4ODF_1|Chain... at 100%
4ogt
RCSB PDB
PDBbind
105aa, >4OGT_1|Chain... at 100%
4ogv
RCSB PDB
PDBbind
95aa, >4OGV_1|Chains... at 100%
4oq3
RCSB PDB
PDBbind
96aa, >4OQ3_1|Chains... at 97%
4qo4
RCSB PDB
PDBbind
96aa, >4QO4_1|Chain... at 98%
4qoc
RCSB PDB
PDBbind
96aa, >4QOC_1|Chains... at 98%
4wt2
RCSB PDB
PDBbind
105aa, >4WT2_1|Chain... at 100%
4zfi
RCSB PDB
PDBbind
97aa, >4ZFI_1|Chains... at 98%
4zgk
RCSB PDB
PDBbind
98aa, >4ZGK_1|Chains... at 98%
4zyc
RCSB PDB
PDBbind
96aa, >4ZYC_1|Chains... at 97%
4zyf
RCSB PDB
PDBbind
96aa, >4ZYF_1|Chain... at 98%
4zyi
RCSB PDB
PDBbind
96aa, >4ZYI_1|Chain... at 98%
5hmh
RCSB PDB
PDBbind
101aa, >5HMH_1|Chains... at 93%
5hmi
RCSB PDB
PDBbind
104aa, >5HMI_1|Chains... at 93%
5hmk
RCSB PDB
PDBbind
109aa, >5HMK_1|Chains... at 98%
5j7f
RCSB PDB
PDBbind
125aa, >5J7F_1|Chains... at 100%
5j7g
RCSB PDB
PDBbind
109aa, >5J7G_1|Chains... at 99%
5lav
RCSB PDB
PDBbind
93aa, >5LAV_1|Chain... at 100%
5law
RCSB PDB
PDBbind
94aa, >5LAW_1|Chain... at 100%
5lay
RCSB PDB
PDBbind
95aa, >5LAY_1|Chains... at 100%
5laz
RCSB PDB
PDBbind
94aa, >5LAZ_1|Chain... at 100%
5trf
RCSB PDB
PDBbind
109aa, >5TRF_1|Chains... at 100%
6ggn
RCSB PDB
PDBbind
96aa, >6GGN_1|Chain... at 98%
6i3s
RCSB PDB
PDBbind
94aa, >6I3S_1|Chain... at 100%
6q9o
RCSB PDB
PDBbind
96aa, >6Q9O_1|Chains... at 98%
6q9l
RCSB PDB
PDBbind
96aa, >6Q9L_1|Chains... at 98%
6q9h
RCSB PDB
PDBbind
96aa, >6Q9H_1|Chain... at 98%
6q96
RCSB PDB
PDBbind
96aa, >6Q96_1|Chains... at 98%
6im9
RCSB PDB
PDBbind
122aa, >6IM9_2|Chain... at 98%
5oai
RCSB PDB
PDBbind
97aa, >5OAI_1|Chain... at 98%
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
4ogn
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase MDM2
Ligand Name
2U5
EC.Number
E.C.6.3.2
Resolution
1.38(Å)
Affinity (Kd/Ki/IC50)
IC50=0.1nM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) J.Med.Chem. Vol. 57: pp. 2963-2988
Ligand Properties
Formula
C
3
4
H
3
8
Cl
2
N
2
O
5
S
Molecular Weight
657.647
Exact Mass
656.188
No. of atoms
82
No. of bonds
86
Polar Surface Area
113.02
LOGP Value
7.42 (
Computed with XLOGP3
)
8.40 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 6
No. of Rotatable Bonds: 9
No. of Nitrogen and Oxygen Atoms: 7
No. of Rings: 5
Canonical SMILES
Clc1cccc(c1)[C@H]1C[C@](C)(Cc2ccc(cn2)C(=O)O)C(=O)N([C@@H]1c1ccc(cc1)Cl)[C@@H](C1CC1)CS(=O)(=O)C(C)(C)C
InChI String
InChI=1S/C34H38Cl2N2O5S/c1-33(2,3)44(42,43)20-29(21-8-9-21)38-30(22-10-13-25(35)14-11-22)28(23-6-5-7-26(36)16-23)18-34(4,32(38)41)17-27-15-12-24(19-37-27)31(39)40/h5-7,10-16,19,21,28-30H,8-9,17-18,20H2,1-4H3,(H,39,40)/t28-,29-,30-,34+/m1/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
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Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q00987
Entrez Gene ID
NCBI Entrez Gene ID:
4193
ASD
Information of known allosteric effects of PDB entries
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