Browse entries in the PDBbind-CN Database
HEADER 4ODF_COMPLEX COMPND 4ODF_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 99 GLY ALA VAL THR THR SER GLN ILE PRO ALA SER GLU GLN SEQRES 2 A 99 GLU THR LEU VAL ARG PRO LYS PRO LEU LEU LEU LYS LEU SEQRES 3 A 99 LEU LYS SER VAL GLY ALA GLN LYS ASP THR TYR THR MET SEQRES 4 A 99 LYS GLU VAL LEU PHE TYR LEU GLY GLN TYR ILE MET THR SEQRES 5 A 99 LYS ARG LEU TYR ASP GLU LYS GLN GLN HIS ILE VAL TYR SEQRES 6 A 99 CYS SER ASN ASP LEU LEU GLY ASP LEU PHE GLY VAL PRO SEQRES 7 A 99 SER PHE SER VAL LYS GLU HIS ARG LYS ILE TYR THR MET SEQRES 8 A 99 ILE TYR ARG ASN LEU VAL VAL VAL HET UNN A 104 79 ATOM 1 N GLY A 12 5.051 -12.049 3.283 1.00 39.62 N ATOM 2 CA GLY A 12 6.164 -11.432 2.589 1.00 35.51 C ATOM 3 C GLY A 12 7.412 -12.302 2.658 1.00 33.00 C ATOM 4 O GLY A 12 8.512 -11.849 2.367 1.00 32.66 O ATOM 5 HN3 GLY A 12 5.302 -12.189 4.283 1.00 0.00 H ATOM 6 HN2 GLY A 12 4.838 -12.968 2.846 1.00 0.00 H ATOM 7 HN1 GLY A 12 4.217 -11.431 3.217 1.00 0.00 H ATOM 8 N ALA A 13 7.253 -13.565 3.037 1.00 31.48 N ATOM 9 CA ALA A 13 8.411 -14.438 3.215 1.00 29.92 C ATOM 10 C ALA A 13 8.031 -15.910 3.165 1.00 28.76 C ATOM 11 O ALA A 13 6.929 -16.282 3.550 1.00 30.71 O ATOM 12 CB ALA A 13 9.099 -14.129 4.528 1.00 31.69 C ATOM 13 H ALA A 13 6.296 -13.936 3.208 1.00 0.00 H ATOM 14 N VAL A 14 8.935 -16.738 2.654 1.00 26.24 N ATOM 15 CA VAL A 14 8.771 -18.182 2.756 1.00 25.54 C ATOM 16 C VAL A 14 10.103 -18.839 3.095 1.00 26.05 C ATOM 17 O VAL A 14 11.148 -18.511 2.524 1.00 27.18 O ATOM 18 CB VAL A 14 8.126 -18.816 1.493 1.00 24.97 C ATOM 19 CG1 VAL A 14 8.976 -18.586 0.264 1.00 21.86 C ATOM 20 CG2 VAL A 14 7.885 -20.308 1.709 1.00 26.44 C ATOM 21 H VAL A 14 9.772 -16.350 2.174 1.00 0.00 H ATOM 22 N THR A 15 10.059 -19.742 4.067 1.00 27.88 N ATOM 23 CA THR A 15 11.240 -20.451 4.524 1.00 25.60 C ATOM 24 C THR A 15 11.158 -21.921 4.134 1.00 23.39 C ATOM 25 O THR A 15 10.095 -22.424 3.773 1.00 23.38 O ATOM 26 CB THR A 15 11.401 -20.358 6.060 1.00 28.26 C ATOM 27 OG1 THR A 15 10.189 -20.785 6.690 1.00 30.91 O ATOM 28 CG2 THR A 15 11.717 -18.925 6.497 1.00 27.72 C ATOM 29 HG1 THR A 15 10.291 -20.726 7.673 1.00 0.00 H ATOM 30 H THR A 15 9.145 -19.949 4.518 1.00 0.00 H ATOM 31 N THR A 16 12.282 -22.616 4.219 1.00 22.54 N ATOM 32 CA THR A 16 12.304 -24.031 3.899 1.00 23.70 C ATOM 33 C THR A 16 13.205 -24.804 4.849 1.00 25.71 C ATOM 34 O THR A 16 14.196 -24.275 5.348 1.00 26.41 O ATOM 35 CB THR A 16 12.786 -24.264 2.463 1.00 24.86 C ATOM 36 OG1 THR A 16 13.135 -25.643 2.295 1.00 27.95 O ATOM 37 CG2 THR A 16 14.008 -23.419 2.172 1.00 22.78 C ATOM 38 HG1 THR A 16 13.446 -25.793 1.367 1.00 0.00 H ATOM 39 H THR A 16 13.158 -22.143 4.518 1.00 0.00 H ATOM 40 N SER A 17 12.858 -26.065 5.075 1.00 27.29 N ATOM 41 CA SER A 17 13.605 -26.939 5.969 1.00 30.73 C ATOM 42 C SER A 17 14.958 -27.370 5.404 1.00 31.11 C ATOM 43 O SER A 17 15.775 -27.952 6.115 1.00 31.83 O ATOM 44 CB SER A 17 12.770 -28.181 6.277 1.00 34.40 C ATOM 45 OG SER A 17 12.389 -28.827 5.072 1.00 36.75 O ATOM 46 HG SER A 17 11.853 -28.204 4.520 1.00 0.00 H ATOM 47 H SER A 17 12.018 -26.445 4.594 1.00 0.00 H ATOM 48 N GLN A 18 15.196 -27.089 4.127 1.00 30.38 N ATOM 49 CA GLN A 18 16.396 -27.577 3.451 1.00 29.19 C ATOM 50 C GLN A 18 17.586 -26.627 3.582 1.00 27.26 C ATOM 51 O GLN A 18 18.730 -27.016 3.357 1.00 27.29 O ATOM 52 CB GLN A 18 16.101 -27.825 1.975 1.00 31.10 C ATOM 53 CG GLN A 18 14.940 -28.766 1.709 1.00 31.83 C ATOM 54 CD GLN A 18 14.778 -29.041 0.229 1.00 32.93 C ATOM 55 OE1 GLN A 18 15.694 -28.802 -0.555 1.00 30.51 O ATOM 56 NE2 GLN A 18 13.612 -29.540 -0.161 1.00 35.33 N ATOM 57 HE22 GLN A 18 12.866 -29.726 0.539 1.00 0.00 H ATOM 58 HE21 GLN A 18 13.444 -29.745 -1.167 1.00 0.00 H ATOM 59 H GLN A 18 14.514 -26.509 3.598 1.00 0.00 H ATOM 60 N ILE A 19 17.304 -25.380 3.934 1.00 27.28 N ATOM 61 CA ILE A 19 18.334 -24.367 4.110 1.00 26.84 C ATOM 62 C ILE A 19 18.348 -23.981 5.580 1.00 26.30 C ATOM 63 O ILE A 19 17.285 -23.887 6.189 1.00 26.80 O ATOM 64 CB ILE A 19 17.991 -23.104 3.298 1.00 25.30 C ATOM 65 CG1 ILE A 19 17.560 -23.471 1.879 1.00 25.73 C ATOM 66 CG2 ILE A 19 19.161 -22.132 3.277 1.00 25.43 C ATOM 67 CD1 ILE A 19 18.692 -23.931 0.995 1.00 26.81 C ATOM 68 H ILE A 19 16.310 -25.116 4.090 1.00 0.00 H ATOM 69 N PRO A 20 19.543 -23.769 6.160 1.00 26.57 N ATOM 70 CA PRO A 20 19.639 -23.259 7.532 1.00 28.25 C ATOM 71 C PRO A 20 18.796 -22.006 7.700 1.00 29.31 C ATOM 72 O PRO A 20 18.752 -21.172 6.792 1.00 28.83 O ATOM 73 CB PRO A 20 21.116 -22.910 7.663 1.00 28.43 C ATOM 74 CG PRO A 20 21.785 -23.893 6.793 1.00 28.55 C ATOM 75 CD PRO A 20 20.865 -24.121 5.621 1.00 26.63 C ATOM 76 N ALA A 21 18.130 -21.894 8.844 1.00 30.82 N ATOM 77 CA ALA A 21 17.186 -20.816 9.099 1.00 32.27 C ATOM 78 C ALA A 21 17.845 -19.447 9.015 1.00 35.00 C ATOM 79 O ALA A 21 17.216 -18.468 8.609 1.00 35.97 O ATOM 80 CB ALA A 21 16.526 -21.003 10.454 1.00 33.89 C ATOM 81 H ALA A 21 18.289 -22.605 9.587 1.00 0.00 H ATOM 82 N SER A 22 19.115 -19.380 9.394 1.00 35.57 N ATOM 83 CA SER A 22 19.814 -18.107 9.394 1.00 35.25 C ATOM 84 C SER A 22 20.140 -17.638 7.979 1.00 33.12 C ATOM 85 O SER A 22 20.151 -16.437 7.709 1.00 33.86 O ATOM 86 CB SER A 22 21.085 -18.182 10.235 1.00 35.67 C ATOM 87 OG SER A 22 21.632 -16.891 10.414 1.00 37.38 O ATOM 88 HG SER A 22 21.851 -16.501 9.531 1.00 0.00 H ATOM 89 H SER A 22 19.612 -20.243 9.692 1.00 0.00 H ATOM 90 N GLU A 23 20.399 -18.581 7.077 1.00 31.53 N ATOM 91 CA GLU A 23 20.743 -18.227 5.704 1.00 30.38 C ATOM 92 C GLU A 23 19.578 -17.535 5.019 1.00 27.94 C ATOM 93 O GLU A 23 19.762 -16.677 4.157 1.00 29.46 O ATOM 94 CB GLU A 23 21.170 -19.454 4.894 1.00 31.65 C ATOM 95 CG GLU A 23 21.589 -19.099 3.470 1.00 33.78 C ATOM 96 CD GLU A 23 22.266 -20.234 2.726 1.00 35.99 C ATOM 97 OE1 GLU A 23 22.463 -21.313 3.323 1.00 36.54 O ATOM 98 OE2 GLU A 23 22.603 -20.042 1.535 1.00 36.77 O ATOM 99 H GLU A 23 20.356 -19.583 7.354 1.00 0.00 H ATOM 100 N GLN A 24 18.370 -17.893 5.428 1.00 25.14 N ATOM 101 CA GLN A 24 17.181 -17.354 4.795 1.00 23.68 C ATOM 102 C GLN A 24 16.840 -15.976 5.350 1.00 26.44 C ATOM 103 O GLN A 24 15.778 -15.428 5.070 1.00 26.05 O ATOM 104 CB GLN A 24 16.027 -18.334 4.961 1.00 21.07 C ATOM 105 CG GLN A 24 16.455 -19.767 4.678 1.00 20.04 C ATOM 106 CD GLN A 24 15.330 -20.746 4.844 1.00 21.32 C ATOM 107 OE1 GLN A 24 14.243 -20.538 4.320 1.00 21.36 O ATOM 108 NE2 GLN A 24 15.576 -21.820 5.586 1.00 23.11 N ATOM 109 HE22 GLN A 24 16.516 -21.954 6.011 1.00 0.00 H ATOM 110 HE21 GLN A 24 14.829 -22.527 5.742 1.00 0.00 H ATOM 111 H GLN A 24 18.273 -18.569 6.213 1.00 0.00 H ATOM 112 N GLU A 25 17.759 -15.417 6.126 1.00 29.27 N ATOM 113 CA GLU A 25 17.595 -14.079 6.666 1.00 34.70 C ATOM 114 C GLU A 25 18.683 -13.181 6.100 1.00 34.55 C ATOM 115 O GLU A 25 18.682 -11.974 6.340 1.00 37.15 O ATOM 116 CB GLU A 25 17.688 -14.106 8.193 1.00 44.59 C ATOM 117 CG GLU A 25 16.825 -15.166 8.858 1.00 49.38 C ATOM 118 CD GLU A 25 15.363 -14.780 8.909 1.00 55.43 C ATOM 119 OE1 GLU A 25 15.070 -13.565 8.872 1.00 59.60 O ATOM 120 OE2 GLU A 25 14.508 -15.689 8.987 1.00 56.29 O ATOM 121 H GLU A 25 18.621 -15.952 6.354 1.00 0.00 H ATOM 122 N THR A 26 19.616 -13.787 5.367 1.00 33.57 N ATOM 123 CA THR A 26 20.699 -13.055 4.714 1.00 34.88 C ATOM 124 C THR A 26 20.142 -11.847 3.984 1.00 33.21 C ATOM 125 O THR A 26 19.150 -11.966 3.265 1.00 25.99 O ATOM 126 CB THR A 26 21.432 -13.909 3.666 1.00 33.78 C ATOM 127 OG1 THR A 26 21.864 -15.142 4.249 1.00 34.92 O ATOM 128 CG2 THR A 26 22.636 -13.158 3.127 1.00 35.61 C ATOM 129 HG1 THR A 26 21.077 -15.642 4.582 1.00 0.00 H ATOM 130 H THR A 26 19.572 -14.820 5.255 1.00 0.00 H ATOM 131 N LEU A 27 20.762 -10.702 4.188 1.00 36.42 N ATOM 132 CA LEU A 27 20.305 -9.482 3.545 1.00 37.72 C ATOM 133 C LEU A 27 20.911 -9.320 2.168 1.00 37.81 C ATOM 134 O LEU A 27 22.125 -9.424 1.993 1.00 40.27 O ATOM 135 CB LEU A 27 20.603 -8.254 4.388 1.00 41.99 C ATOM 136 CG LEU A 27 19.307 -7.478 4.557 1.00 43.73 C ATOM 137 CD1 LEU A 27 18.385 -8.267 5.461 1.00 42.41 C ATOM 138 CD2 LEU A 27 19.529 -6.063 5.068 1.00 49.36 C ATOM 139 H LEU A 27 21.589 -10.671 4.818 1.00 0.00 H ATOM 140 N VAL A 28 20.060 -9.069 1.187 1.00 35.59 N ATOM 141 CA VAL A 28 20.542 -8.958 -0.179 1.00 34.85 C ATOM 142 C VAL A 28 19.932 -7.798 -0.949 1.00 36.57 C ATOM 143 O VAL A 28 18.777 -7.416 -0.744 1.00 34.90 O ATOM 144 CB VAL A 28 20.306 -10.258 -0.967 1.00 29.00 C ATOM 145 CG1 VAL A 28 21.163 -11.390 -0.411 1.00 26.78 C ATOM 146 CG2 VAL A 28 18.841 -10.626 -0.942 1.00 23.58 C ATOM 147 H VAL A 28 19.047 -8.951 1.393 1.00 0.00 H ATOM 148 N ARG A 29 20.732 -7.234 -1.842 1.00 39.98 N ATOM 149 CA ARG A 29 20.227 -6.288 -2.817 1.00 40.76 C ATOM 150 C ARG A 29 20.173 -6.971 -4.165 1.00 36.76 C ATOM 151 O ARG A 29 21.204 -7.256 -4.767 1.00 36.64 O ATOM 152 CB ARG A 29 21.108 -5.049 -2.892 1.00 47.01 C ATOM 153 CG ARG A 29 21.025 -4.156 -1.671 1.00 52.33 C ATOM 154 CD ARG A 29 21.786 -2.870 -1.902 1.00 58.36 C ATOM 155 NE ARG A 29 21.920 -2.123 -0.664 1.00 64.01 N ATOM 156 CZ ARG A 29 22.996 -2.169 0.111 1.00 68.07 C ATOM 157 NH1 ARG A 29 24.033 -2.915 -0.244 1.00 68.04 N ATOM 158 NH2 ARG A 29 23.042 -1.462 1.228 1.00 71.80 N ATOM 159 HE ARG A 29 21.128 -1.518 -0.368 1.00 0.00 H ATOM 160 HH12 ARG A 29 24.878 -2.953 0.361 1.00 0.00 H ATOM 161 HH11 ARG A 29 24.002 -3.462 -1.128 1.00 0.00 H ATOM 162 HH22 ARG A 29 23.887 -1.500 1.833 1.00 0.00 H ATOM 163 HH21 ARG A 29 22.233 -0.868 1.501 1.00 0.00 H ATOM 164 H ARG A 29 21.744 -7.475 -1.843 1.00 0.00 H ATOM 165 N PRO A 30 18.957 -7.268 -4.629 1.00 34.75 N ATOM 166 CA PRO A 30 18.760 -7.849 -5.957 1.00 33.03 C ATOM 167 C PRO A 30 19.354 -6.972 -7.047 1.00 35.22 C ATOM 168 O PRO A 30 19.240 -5.746 -6.993 1.00 37.87 O ATOM 169 CB PRO A 30 17.232 -7.911 -6.095 1.00 32.19 C ATOM 170 CG PRO A 30 16.675 -7.115 -4.941 1.00 33.63 C ATOM 171 CD PRO A 30 17.702 -7.188 -3.868 1.00 33.28 C ATOM 172 N LYS A 31 20.001 -7.608 -8.019 1.00 33.92 N ATOM 173 CA LYS A 31 20.492 -6.926 -9.206 1.00 34.33 C ATOM 174 C LYS A 31 19.276 -6.467 -10.019 1.00 32.64 C ATOM 175 O LYS A 31 18.162 -6.924 -9.756 1.00 30.40 O ATOM 176 CB LYS A 31 21.418 -7.863 -9.994 1.00 34.86 C ATOM 177 CG LYS A 31 22.905 -7.629 -9.711 1.00 37.89 C ATOM 178 CD LYS A 31 23.722 -8.911 -9.791 1.00 38.03 C ATOM 179 CE LYS A 31 25.174 -8.626 -10.153 1.00 42.51 C ATOM 180 NZ LYS A 31 25.747 -7.477 -9.393 1.00 45.99 N ATOM 181 HZ1 LYS A 31 25.195 -6.619 -9.596 1.00 0.00 H ATOM 182 HZ2 LYS A 31 25.708 -7.683 -8.374 1.00 0.00 H ATOM 183 HZ3 LYS A 31 26.736 -7.331 -9.681 1.00 0.00 H ATOM 184 H LYS A 31 20.162 -8.631 -7.927 1.00 0.00 H ATOM 185 N PRO A 32 19.473 -5.551 -10.988 1.00 33.35 N ATOM 186 CA PRO A 32 18.321 -4.908 -11.636 1.00 32.99 C ATOM 187 C PRO A 32 17.233 -5.835 -12.188 1.00 30.48 C ATOM 188 O PRO A 32 16.061 -5.463 -12.138 1.00 29.57 O ATOM 189 CB PRO A 32 18.961 -4.097 -12.772 1.00 35.57 C ATOM 190 CG PRO A 32 20.367 -4.594 -12.881 1.00 36.43 C ATOM 191 CD PRO A 32 20.739 -5.011 -11.509 1.00 34.86 C ATOM 192 N LEU A 33 17.588 -7.008 -12.699 1.00 26.70 N ATOM 193 CA LEU A 33 16.554 -7.880 -13.243 1.00 29.75 C ATOM 194 C LEU A 33 15.724 -8.505 -12.137 1.00 28.23 C ATOM 195 O LEU A 33 14.498 -8.394 -12.141 1.00 30.63 O ATOM 196 CB LEU A 33 17.132 -8.955 -14.165 1.00 29.36 C ATOM 197 CG LEU A 33 16.147 -9.996 -14.705 1.00 28.74 C ATOM 198 CD1 LEU A 33 14.898 -9.348 -15.274 1.00 29.44 C ATOM 199 CD2 LEU A 33 16.824 -10.861 -15.758 1.00 31.63 C ATOM 200 H LEU A 33 18.586 -7.300 -12.711 1.00 0.00 H ATOM 201 N LEU A 34 16.395 -9.159 -11.196 1.00 25.87 N ATOM 202 CA LEU A 34 15.720 -9.736 -10.043 1.00 24.75 C ATOM 203 C LEU A 34 14.836 -8.688 -9.375 1.00 25.48 C ATOM 204 O LEU A 34 13.715 -8.978 -8.960 1.00 25.61 O ATOM 205 CB LEU A 34 16.740 -10.303 -9.049 1.00 24.10 C ATOM 206 CG LEU A 34 16.213 -10.961 -7.764 1.00 22.67 C ATOM 207 CD1 LEU A 34 15.252 -12.091 -8.073 1.00 21.02 C ATOM 208 CD2 LEU A 34 17.363 -11.466 -6.896 1.00 20.45 C ATOM 209 H LEU A 34 17.426 -9.261 -11.285 1.00 0.00 H ATOM 210 N LEU A 35 15.332 -7.458 -9.304 1.00 26.69 N ATOM 211 CA LEU A 35 14.585 -6.395 -8.655 1.00 29.30 C ATOM 212 C LEU A 35 13.278 -6.105 -9.380 1.00 33.15 C ATOM 213 O LEU A 35 12.236 -5.947 -8.745 1.00 37.07 O ATOM 214 CB LEU A 35 15.427 -5.126 -8.541 1.00 30.93 C ATOM 215 CG LEU A 35 14.746 -4.013 -7.745 1.00 32.31 C ATOM 216 CD1 LEU A 35 14.269 -4.549 -6.413 1.00 32.21 C ATOM 217 CD2 LEU A 35 15.679 -2.836 -7.538 1.00 34.74 C ATOM 218 H LEU A 35 16.264 -7.254 -9.717 1.00 0.00 H ATOM 219 N LYS A 36 13.327 -6.047 -10.706 1.00 33.68 N ATOM 220 CA LYS A 36 12.124 -5.769 -11.486 1.00 33.67 C ATOM 221 C LYS A 36 11.086 -6.877 -11.335 1.00 31.83 C ATOM 222 O LYS A 36 9.886 -6.611 -11.299 1.00 32.73 O ATOM 223 CB LYS A 36 12.448 -5.529 -12.964 1.00 34.96 C ATOM 224 CG LYS A 36 11.205 -5.323 -13.827 1.00 35.60 C ATOM 225 CD LYS A 36 11.516 -4.636 -15.137 1.00 38.40 C ATOM 226 H LYS A 36 14.232 -6.201 -11.194 1.00 0.00 H ATOM 227 N LEU A 37 11.546 -8.118 -11.237 1.00 30.97 N ATOM 228 CA LEU A 37 10.634 -9.233 -11.018 1.00 30.59 C ATOM 229 C LEU A 37 9.944 -9.077 -9.666 1.00 31.47 C ATOM 230 O LEU A 37 8.727 -9.230 -9.554 1.00 32.06 O ATOM 231 CB LEU A 37 11.380 -10.565 -11.065 1.00 29.21 C ATOM 232 CG LEU A 37 12.271 -10.836 -12.273 1.00 28.97 C ATOM 233 CD1 LEU A 37 12.631 -12.303 -12.315 1.00 28.42 C ATOM 234 CD2 LEU A 37 11.588 -10.419 -13.553 1.00 31.79 C ATOM 235 H LEU A 37 12.567 -8.296 -11.317 1.00 0.00 H ATOM 236 N LEU A 38 10.730 -8.762 -8.643 1.00 30.58 N ATOM 237 CA LEU A 38 10.183 -8.551 -7.311 1.00 31.55 C ATOM 238 C LEU A 38 9.161 -7.428 -7.347 1.00 36.33 C ATOM 239 O LEU A 38 8.056 -7.557 -6.821 1.00 37.63 O ATOM 240 CB LEU A 38 11.288 -8.200 -6.316 1.00 28.22 C ATOM 241 CG LEU A 38 12.410 -9.211 -6.097 1.00 26.28 C ATOM 242 CD1 LEU A 38 13.081 -8.956 -4.761 1.00 27.70 C ATOM 243 CD2 LEU A 38 11.897 -10.637 -6.187 1.00 24.45 C ATOM 244 H LEU A 38 11.754 -8.664 -8.796 1.00 0.00 H ATOM 245 N LYS A 39 9.534 -6.329 -7.989 1.00 38.48 N ATOM 246 CA LYS A 39 8.701 -5.137 -7.987 1.00 40.78 C ATOM 247 C LYS A 39 7.453 -5.289 -8.847 1.00 39.45 C ATOM 248 O LYS A 39 6.486 -4.544 -8.691 1.00 41.06 O ATOM 249 CB LYS A 39 9.514 -3.921 -8.425 1.00 43.13 C ATOM 250 CG LYS A 39 10.527 -3.470 -7.389 1.00 44.84 C ATOM 251 CD LYS A 39 10.667 -1.958 -7.412 1.00 48.77 C ATOM 252 CE LYS A 39 11.637 -1.464 -6.355 1.00 50.69 C ATOM 253 NZ LYS A 39 11.793 0.015 -6.429 1.00 54.55 N ATOM 254 HZ1 LYS A 39 12.157 0.277 -7.367 1.00 0.00 H ATOM 255 HZ2 LYS A 39 10.870 0.468 -6.275 1.00 0.00 H ATOM 256 HZ3 LYS A 39 12.461 0.329 -5.696 1.00 0.00 H ATOM 257 H LYS A 39 10.438 -6.320 -8.503 1.00 0.00 H ATOM 258 N SER A 40 7.474 -6.265 -9.746 1.00 36.83 N ATOM 259 CA SER A 40 6.339 -6.513 -10.625 1.00 36.68 C ATOM 260 C SER A 40 5.183 -7.141 -9.862 1.00 37.99 C ATOM 261 O SER A 40 4.036 -7.092 -10.308 1.00 41.06 O ATOM 262 CB SER A 40 6.751 -7.421 -11.778 1.00 34.38 C ATOM 263 OG SER A 40 7.318 -8.619 -11.284 1.00 31.75 O ATOM 264 HG SER A 40 8.117 -8.405 -10.740 1.00 0.00 H ATOM 265 H SER A 40 8.319 -6.866 -9.825 1.00 0.00 H ATOM 266 N VAL A 41 5.487 -7.733 -8.711 1.00 36.48 N ATOM 267 CA VAL A 41 4.456 -8.360 -7.894 1.00 36.28 C ATOM 268 C VAL A 41 4.314 -7.717 -6.513 1.00 37.88 C ATOM 269 O VAL A 41 3.836 -8.354 -5.576 1.00 37.78 O ATOM 270 CB VAL A 41 4.682 -9.883 -7.738 1.00 34.10 C ATOM 271 CG1 VAL A 41 4.471 -10.594 -9.060 1.00 31.95 C ATOM 272 CG2 VAL A 41 6.066 -10.166 -7.184 1.00 33.42 C ATOM 273 H VAL A 41 6.476 -7.749 -8.389 1.00 0.00 H ATOM 274 N GLY A 42 4.734 -6.462 -6.385 1.00 38.55 N ATOM 275 CA GLY A 42 4.422 -5.695 -5.192 1.00 39.91 C ATOM 276 C GLY A 42 5.569 -5.192 -4.335 1.00 39.49 C ATOM 277 O GLY A 42 5.389 -4.254 -3.552 1.00 42.03 O ATOM 278 H GLY A 42 5.291 -6.025 -7.147 1.00 0.00 H ATOM 279 N ALA A 43 6.735 -5.815 -4.463 1.00 36.11 N ATOM 280 CA ALA A 43 7.902 -5.423 -3.680 1.00 35.37 C ATOM 281 C ALA A 43 8.186 -3.936 -3.846 1.00 39.55 C ATOM 282 O ALA A 43 8.207 -3.423 -4.961 1.00 41.99 O ATOM 283 CB ALA A 43 9.099 -6.243 -4.091 1.00 32.21 C ATOM 284 H ALA A 43 6.818 -6.602 -5.138 1.00 0.00 H ATOM 285 N GLN A 44 8.389 -3.241 -2.734 1.00 43.08 N ATOM 286 CA GLN A 44 8.498 -1.788 -2.773 1.00 48.73 C ATOM 287 C GLN A 44 9.828 -1.259 -2.246 1.00 52.75 C ATOM 288 O GLN A 44 9.940 -0.074 -1.936 1.00 58.00 O ATOM 289 CB GLN A 44 7.342 -1.150 -1.997 1.00 51.23 C ATOM 290 H GLN A 44 8.471 -3.739 -1.824 1.00 0.00 H ATOM 291 N LYS A 45 10.829 -2.125 -2.146 1.00 50.96 N ATOM 292 CA LYS A 45 12.135 -1.701 -1.651 1.00 53.24 C ATOM 293 C LYS A 45 13.269 -2.389 -2.388 1.00 51.05 C ATOM 294 O LYS A 45 13.031 -3.259 -3.216 1.00 49.57 O ATOM 295 CB LYS A 45 12.253 -1.950 -0.152 1.00 55.33 C ATOM 296 CG LYS A 45 12.204 -3.410 0.252 1.00 53.23 C ATOM 297 CD LYS A 45 10.860 -3.785 0.862 1.00 53.89 C ATOM 298 CE LYS A 45 10.053 -4.695 -0.050 1.00 51.48 C ATOM 299 NZ LYS A 45 8.598 -4.685 0.266 1.00 52.55 N ATOM 300 HZ1 LYS A 45 8.455 -5.007 1.245 1.00 0.00 H ATOM 301 HZ2 LYS A 45 8.228 -3.719 0.160 1.00 0.00 H ATOM 302 HZ3 LYS A 45 8.098 -5.322 -0.386 1.00 0.00 H ATOM 303 H LYS A 45 10.681 -3.116 -2.423 1.00 0.00 H ATOM 304 N ASP A 46 14.499 -1.992 -2.087 1.00 51.81 N ATOM 305 CA ASP A 46 15.658 -2.516 -2.796 1.00 50.89 C ATOM 306 C ASP A 46 16.408 -3.559 -1.978 1.00 47.21 C ATOM 307 O ASP A 46 17.153 -4.365 -2.528 1.00 45.93 O ATOM 308 CB ASP A 46 16.600 -1.375 -3.184 1.00 57.95 C ATOM 309 CG ASP A 46 15.863 -0.194 -3.786 1.00 63.04 C ATOM 310 OD1 ASP A 46 14.704 -0.375 -4.215 1.00 63.38 O ATOM 311 OD2 ASP A 46 16.441 0.914 -3.831 1.00 66.78 O ATOM 312 H ASP A 46 14.638 -1.293 -1.330 1.00 0.00 H ATOM 313 N THR A 47 16.207 -3.544 -0.664 1.00 46.27 N ATOM 314 CA THR A 47 16.920 -4.455 0.227 1.00 41.60 C ATOM 315 C THR A 47 15.973 -5.478 0.852 1.00 37.68 C ATOM 316 O THR A 47 14.927 -5.119 1.389 1.00 38.06 O ATOM 317 CB THR A 47 17.648 -3.680 1.330 1.00 44.00 C ATOM 318 OG1 THR A 47 17.848 -2.325 0.906 1.00 47.76 O ATOM 319 CG2 THR A 47 18.994 -4.316 1.622 1.00 43.29 C ATOM 320 HG1 THR A 47 18.318 -1.824 1.618 1.00 0.00 H ATOM 321 H THR A 47 15.527 -2.868 -0.262 1.00 0.00 H ATOM 322 N TYR A 48 16.341 -6.755 0.766 1.00 34.76 N ATOM 323 CA TYR A 48 15.486 -7.845 1.226 1.00 32.92 C ATOM 324 C TYR A 48 16.277 -8.895 1.976 1.00 33.60 C ATOM 325 O TYR A 48 17.503 -8.959 1.876 1.00 35.94 O ATOM 326 CB TYR A 48 14.826 -8.564 0.049 1.00 31.81 C ATOM 327 CG TYR A 48 14.036 -7.687 -0.880 1.00 34.22 C ATOM 328 CD1 TYR A 48 12.651 -7.679 -0.846 1.00 34.62 C ATOM 329 CD2 TYR A 48 14.677 -6.881 -1.805 1.00 36.23 C ATOM 330 CE1 TYR A 48 11.930 -6.884 -1.701 1.00 36.96 C ATOM 331 CE2 TYR A 48 13.969 -6.083 -2.656 1.00 39.10 C ATOM 332 CZ TYR A 48 12.596 -6.085 -2.603 1.00 39.96 C ATOM 333 OH TYR A 48 11.901 -5.275 -3.470 1.00 42.44 O ATOM 334 HH TYR A 48 12.158 -4.331 -3.316 1.00 0.00 H ATOM 335 H TYR A 48 17.270 -6.984 0.357 1.00 0.00 H ATOM 336 N THR A 49 15.551 -9.730 2.712 1.00 30.71 N ATOM 337 CA THR A 49 16.090 -10.977 3.229 1.00 29.52 C ATOM 338 C THR A 49 15.857 -12.055 2.173 1.00 27.47 C ATOM 339 O THR A 49 14.954 -11.933 1.352 1.00 27.81 O ATOM 340 CB THR A 49 15.382 -11.395 4.531 1.00 27.65 C ATOM 341 OG1 THR A 49 13.974 -11.504 4.293 1.00 26.13 O ATOM 342 CG2 THR A 49 15.606 -10.364 5.615 1.00 30.76 C ATOM 343 HG1 THR A 49 13.623 -10.629 3.991 1.00 0.00 H ATOM 344 H THR A 49 14.564 -9.483 2.925 1.00 0.00 H ATOM 345 N MET A 50 16.666 -13.107 2.188 1.00 26.21 N ATOM 346 CA MET A 50 16.498 -14.188 1.222 1.00 22.36 C ATOM 347 C MET A 50 15.108 -14.808 1.260 1.00 23.93 C ATOM 348 O MET A 50 14.567 -15.159 0.219 1.00 23.37 O ATOM 349 CB MET A 50 17.567 -15.265 1.407 1.00 20.56 C ATOM 350 CG MET A 50 18.911 -14.874 0.837 1.00 20.53 C ATOM 351 SD MET A 50 18.773 -14.494 -0.924 1.00 33.40 S ATOM 352 CE MET A 50 18.580 -16.136 -1.610 1.00 25.78 C ATOM 353 H MET A 50 17.427 -13.162 2.895 1.00 0.00 H ATOM 354 N LYS A 51 14.523 -14.938 2.449 1.00 25.97 N ATOM 355 CA LYS A 51 13.188 -15.515 2.570 1.00 25.97 C ATOM 356 C LYS A 51 12.150 -14.619 1.899 1.00 26.79 C ATOM 357 O LYS A 51 11.136 -15.097 1.399 1.00 27.26 O ATOM 358 CB LYS A 51 12.823 -15.775 4.038 1.00 27.16 C ATOM 359 CG LYS A 51 12.644 -14.527 4.895 1.00 29.67 C ATOM 360 CD LYS A 51 12.306 -14.895 6.338 1.00 31.40 C ATOM 361 CE LYS A 51 11.765 -13.699 7.114 1.00 34.21 C ATOM 362 NZ LYS A 51 12.678 -12.522 7.057 1.00 35.79 N ATOM 363 HZ1 LYS A 51 13.599 -12.779 7.465 1.00 0.00 H ATOM 364 HZ2 LYS A 51 12.805 -12.231 6.067 1.00 0.00 H ATOM 365 HZ3 LYS A 51 12.264 -11.737 7.600 1.00 0.00 H ATOM 366 H LYS A 51 15.025 -14.624 3.304 1.00 0.00 H ATOM 367 N GLU A 52 12.419 -13.317 1.886 1.00 28.10 N ATOM 368 CA GLU A 52 11.539 -12.346 1.247 1.00 30.44 C ATOM 369 C GLU A 52 11.597 -12.513 -0.263 1.00 28.10 C ATOM 370 O GLU A 52 10.570 -12.578 -0.940 1.00 27.31 O ATOM 371 CB GLU A 52 11.992 -10.931 1.599 1.00 36.25 C ATOM 372 CG GLU A 52 10.994 -10.116 2.384 1.00 41.29 C ATOM 373 CD GLU A 52 11.640 -8.955 3.110 1.00 45.87 C ATOM 374 OE1 GLU A 52 12.684 -9.170 3.766 1.00 45.20 O ATOM 375 OE2 GLU A 52 11.107 -7.829 3.018 1.00 49.58 O ATOM 376 H GLU A 52 13.288 -12.979 2.348 1.00 0.00 H ATOM 377 N VAL A 53 12.820 -12.566 -0.778 1.00 26.62 N ATOM 378 CA VAL A 53 13.063 -12.757 -2.197 1.00 27.01 C ATOM 379 C VAL A 53 12.347 -13.999 -2.692 1.00 27.17 C ATOM 380 O VAL A 53 11.688 -13.975 -3.734 1.00 28.24 O ATOM 381 CB VAL A 53 14.565 -12.903 -2.476 1.00 24.88 C ATOM 382 CG1 VAL A 53 14.798 -13.425 -3.883 1.00 23.70 C ATOM 383 CG2 VAL A 53 15.263 -11.575 -2.262 1.00 26.08 C ATOM 384 H VAL A 53 13.636 -12.467 -0.140 1.00 0.00 H ATOM 385 N LEU A 54 12.469 -15.079 -1.928 1.00 24.44 N ATOM 386 CA LEU A 54 11.858 -16.348 -2.296 1.00 23.65 C ATOM 387 C LEU A 54 10.343 -16.240 -2.330 1.00 24.34 C ATOM 388 O LEU A 54 9.685 -16.866 -3.159 1.00 24.11 O ATOM 389 CB LEU A 54 12.288 -17.454 -1.333 1.00 24.29 C ATOM 390 CG LEU A 54 13.511 -18.263 -1.756 1.00 25.49 C ATOM 391 CD1 LEU A 54 13.234 -18.966 -3.066 1.00 27.20 C ATOM 392 CD2 LEU A 54 14.731 -17.382 -1.889 1.00 26.40 C ATOM 393 H LEU A 54 13.015 -15.016 -1.045 1.00 0.00 H ATOM 394 N PHE A 55 9.788 -15.446 -1.423 1.00 25.63 N ATOM 395 CA PHE A 55 8.346 -15.248 -1.391 1.00 24.23 C ATOM 396 C PHE A 55 7.865 -14.570 -2.660 1.00 23.12 C ATOM 397 O PHE A 55 6.863 -14.969 -3.243 1.00 25.12 O ATOM 398 CB PHE A 55 7.938 -14.394 -0.196 1.00 22.93 C ATOM 399 CG PHE A 55 6.545 -13.843 -0.300 1.00 22.64 C ATOM 400 CD1 PHE A 55 5.450 -14.647 -0.044 1.00 22.39 C ATOM 401 CD2 PHE A 55 6.332 -12.522 -0.670 1.00 22.26 C ATOM 402 CE1 PHE A 55 4.171 -14.147 -0.155 1.00 25.22 C ATOM 403 CE2 PHE A 55 5.056 -12.014 -0.773 1.00 23.62 C ATOM 404 CZ PHE A 55 3.973 -12.826 -0.521 1.00 25.24 C ATOM 405 H PHE A 55 10.390 -14.960 -0.728 1.00 0.00 H ATOM 406 N TYR A 56 8.578 -13.526 -3.062 1.00 21.76 N ATOM 407 CA TYR A 56 8.182 -12.730 -4.207 1.00 22.30 C ATOM 408 C TYR A 56 8.419 -13.494 -5.495 1.00 24.01 C ATOM 409 O TYR A 56 7.603 -13.453 -6.411 1.00 28.69 O ATOM 410 CB TYR A 56 8.936 -11.406 -4.217 1.00 21.92 C ATOM 411 CG TYR A 56 8.363 -10.399 -3.256 1.00 22.41 C ATOM 412 CD1 TYR A 56 7.046 -9.976 -3.373 1.00 24.21 C ATOM 413 CD2 TYR A 56 9.135 -9.864 -2.235 1.00 24.77 C ATOM 414 CE1 TYR A 56 6.508 -9.050 -2.495 1.00 28.00 C ATOM 415 CE2 TYR A 56 8.609 -8.939 -1.350 1.00 28.11 C ATOM 416 CZ TYR A 56 7.296 -8.536 -1.484 1.00 30.48 C ATOM 417 OH TYR A 56 6.773 -7.613 -0.604 1.00 34.94 O ATOM 418 HH TYR A 56 5.828 -7.435 -0.838 1.00 0.00 H ATOM 419 H TYR A 56 9.443 -13.272 -2.543 1.00 0.00 H ATOM 420 N LEU A 57 9.540 -14.195 -5.564 1.00 21.12 N ATOM 421 CA LEU A 57 9.827 -15.015 -6.732 1.00 21.08 C ATOM 422 C LEU A 57 8.768 -16.089 -6.873 1.00 22.77 C ATOM 423 O LEU A 57 8.385 -16.448 -7.982 1.00 26.71 O ATOM 424 CB LEU A 57 11.211 -15.653 -6.639 1.00 19.02 C ATOM 425 CG LEU A 57 12.381 -14.741 -6.991 1.00 17.36 C ATOM 426 CD1 LEU A 57 13.685 -15.514 -6.930 1.00 16.56 C ATOM 427 CD2 LEU A 57 12.175 -14.132 -8.370 1.00 19.49 C ATOM 428 H LEU A 57 10.220 -14.160 -4.778 1.00 0.00 H ATOM 429 N GLY A 58 8.288 -16.589 -5.742 1.00 21.10 N ATOM 430 CA GLY A 58 7.235 -17.583 -5.741 1.00 22.94 C ATOM 431 C GLY A 58 5.941 -16.993 -6.259 1.00 25.56 C ATOM 432 O GLY A 58 5.230 -17.627 -7.036 1.00 27.30 O ATOM 433 H GLY A 58 8.677 -16.260 -4.835 1.00 0.00 H ATOM 434 N GLN A 59 5.641 -15.772 -5.826 1.00 25.83 N ATOM 435 CA GLN A 59 4.436 -15.070 -6.257 1.00 28.87 C ATOM 436 C GLN A 59 4.440 -14.870 -7.758 1.00 30.31 C ATOM 437 O GLN A 59 3.509 -15.225 -8.461 1.00 33.59 O ATOM 438 CB GLN A 59 4.345 -13.713 -5.557 1.00 27.70 C ATOM 439 CG GLN A 59 3.977 -13.826 -4.107 1.00 26.38 C ATOM 440 CD GLN A 59 2.629 -14.463 -3.930 1.00 27.67 C ATOM 441 OE1 GLN A 59 1.636 -13.963 -4.444 1.00 29.30 O ATOM 442 NE2 GLN A 59 2.580 -15.576 -3.203 1.00 28.37 N ATOM 443 HE22 GLN A 59 3.450 -15.963 -2.786 1.00 0.00 H ATOM 444 HE21 GLN A 59 1.671 -16.059 -3.052 1.00 0.00 H ATOM 445 H GLN A 59 6.286 -15.302 -5.159 1.00 0.00 H ATOM 446 N TYR A 60 5.517 -14.267 -8.223 1.00 29.09 N ATOM 447 CA TYR A 60 5.811 -14.073 -9.623 1.00 31.83 C ATOM 448 C TYR A 60 5.608 -15.340 -10.451 1.00 30.71 C ATOM 449 O TYR A 60 4.862 -15.353 -11.426 1.00 34.64 O ATOM 450 CB TYR A 60 7.273 -13.683 -9.660 1.00 33.96 C ATOM 451 CG TYR A 60 7.871 -13.422 -11.020 1.00 38.51 C ATOM 452 CD1 TYR A 60 7.673 -12.210 -11.643 1.00 41.99 C ATOM 453 CD2 TYR A 60 8.657 -14.363 -11.660 1.00 39.29 C ATOM 454 CE1 TYR A 60 8.216 -11.941 -12.877 1.00 43.31 C ATOM 455 CE2 TYR A 60 9.203 -14.102 -12.907 1.00 41.29 C ATOM 456 CZ TYR A 60 8.993 -12.894 -13.519 1.00 43.84 C ATOM 457 OH TYR A 60 9.516 -12.631 -14.757 1.00 45.53 O ATOM 458 HH TYR A 60 9.161 -13.286 -15.410 1.00 0.00 H ATOM 459 H TYR A 60 6.204 -13.905 -7.531 1.00 0.00 H ATOM 460 N ILE A 61 6.298 -16.392 -10.054 1.00 27.71 N ATOM 461 CA ILE A 61 6.215 -17.682 -10.727 1.00 29.00 C ATOM 462 C ILE A 61 4.766 -18.119 -10.896 1.00 33.43 C ATOM 463 O ILE A 61 4.399 -18.695 -11.924 1.00 35.82 O ATOM 464 CB ILE A 61 7.019 -18.751 -9.963 1.00 27.80 C ATOM 465 CG1 ILE A 61 8.511 -18.596 -10.258 1.00 24.43 C ATOM 466 CG2 ILE A 61 6.571 -20.153 -10.343 1.00 30.64 C ATOM 467 CD1 ILE A 61 9.387 -19.506 -9.441 1.00 22.64 C ATOM 468 H ILE A 61 6.925 -16.297 -9.230 1.00 0.00 H ATOM 469 N MET A 62 3.932 -17.811 -9.906 1.00 32.34 N ATOM 470 CA MET A 62 2.529 -18.204 -9.970 1.00 35.17 C ATOM 471 C MET A 62 1.595 -17.181 -10.621 1.00 37.17 C ATOM 472 O MET A 62 0.550 -17.559 -11.147 1.00 40.35 O ATOM 473 CB MET A 62 2.017 -18.641 -8.596 1.00 36.03 C ATOM 474 CG MET A 62 2.510 -20.024 -8.196 1.00 35.29 C ATOM 475 SD MET A 62 2.035 -20.466 -6.527 1.00 69.40 S ATOM 476 CE MET A 62 2.574 -19.001 -5.653 1.00 44.03 C ATOM 477 H MET A 62 4.283 -17.286 -9.080 1.00 0.00 H ATOM 478 N THR A 63 1.952 -15.900 -10.607 1.00 36.08 N ATOM 479 CA THR A 63 1.147 -14.940 -11.355 1.00 39.15 C ATOM 480 C THR A 63 1.281 -15.238 -12.845 1.00 40.82 C ATOM 481 O THR A 63 0.287 -15.365 -13.549 1.00 44.60 O ATOM 482 CB THR A 63 1.534 -13.472 -11.105 1.00 40.85 C ATOM 483 OG1 THR A 63 2.834 -13.221 -11.644 1.00 43.57 O ATOM 484 CG2 THR A 63 1.519 -13.138 -9.632 1.00 39.85 C ATOM 485 HG1 THR A 63 3.493 -13.815 -11.204 1.00 0.00 H ATOM 486 H THR A 63 2.789 -15.589 -10.073 1.00 0.00 H ATOM 487 N LYS A 64 2.501 -15.370 -13.343 1.00 39.24 N ATOM 488 CA LYS A 64 2.636 -15.706 -14.755 1.00 43.11 C ATOM 489 C LYS A 64 2.772 -17.184 -14.957 1.00 42.19 C ATOM 490 O LYS A 64 3.580 -17.628 -15.763 1.00 44.37 O ATOM 491 CB LYS A 64 3.845 -15.039 -15.338 1.00 45.02 C ATOM 492 CG LYS A 64 4.904 -14.989 -14.320 1.00 47.81 C ATOM 493 CD LYS A 64 5.839 -13.826 -14.565 1.00 51.62 C ATOM 494 CE LYS A 64 6.620 -14.167 -15.789 1.00 56.91 C ATOM 495 NZ LYS A 64 7.497 -13.115 -16.331 1.00 59.42 N ATOM 496 HZ1 LYS A 64 6.925 -12.284 -16.584 1.00 0.00 H ATOM 497 HZ2 LYS A 64 8.200 -12.848 -15.613 1.00 0.00 H ATOM 498 HZ3 LYS A 64 7.983 -13.473 -17.178 1.00 0.00 H ATOM 499 H LYS A 64 3.340 -15.238 -12.743 1.00 0.00 H ATOM 500 N ARG A 65 2.001 -17.933 -14.180 1.00 40.86 N ATOM 501 CA ARG A 65 1.653 -19.300 -14.510 1.00 43.40 C ATOM 502 C ARG A 65 2.826 -20.153 -14.983 1.00 41.16 C ATOM 503 O ARG A 65 2.668 -20.999 -15.859 1.00 44.05 O ATOM 504 CB ARG A 65 0.558 -19.281 -15.579 1.00 49.87 C ATOM 505 CG ARG A 65 -0.705 -18.497 -15.191 1.00 53.15 C ATOM 506 CD ARG A 65 -1.719 -19.396 -14.503 1.00 57.64 C ATOM 507 NE ARG A 65 -3.046 -18.808 -14.354 1.00 62.32 N ATOM 508 CZ ARG A 65 -4.054 -19.407 -13.725 1.00 66.63 C ATOM 509 NH1 ARG A 65 -3.884 -20.609 -13.186 1.00 66.69 N ATOM 510 NH2 ARG A 65 -5.233 -18.807 -13.630 1.00 70.27 N ATOM 511 HE ARG A 65 -3.214 -17.867 -14.763 1.00 0.00 H ATOM 512 HH12 ARG A 65 -4.673 -21.075 -12.695 1.00 0.00 H ATOM 513 HH11 ARG A 65 -2.961 -21.084 -13.255 1.00 0.00 H ATOM 514 HH22 ARG A 65 -6.018 -19.279 -13.138 1.00 0.00 H ATOM 515 HH21 ARG A 65 -5.372 -17.865 -14.048 1.00 0.00 H ATOM 516 H ARG A 65 1.632 -17.523 -13.299 1.00 0.00 H ATOM 517 N LEU A 66 4.005 -19.920 -14.410 1.00 36.60 N ATOM 518 CA LEU A 66 5.184 -20.701 -14.757 1.00 35.25 C ATOM 519 C LEU A 66 5.182 -22.030 -14.017 1.00 37.72 C ATOM 520 O LEU A 66 6.087 -22.846 -14.180 1.00 38.12 O ATOM 521 CB LEU A 66 6.458 -19.931 -14.422 1.00 30.75 C ATOM 522 CG LEU A 66 6.666 -18.615 -15.167 1.00 31.85 C ATOM 523 CD1 LEU A 66 8.063 -18.077 -14.911 1.00 30.55 C ATOM 524 CD2 LEU A 66 6.421 -18.799 -16.654 1.00 35.58 C ATOM 525 H LEU A 66 4.086 -19.165 -13.700 1.00 0.00 H ATOM 526 N TYR A 67 4.156 -22.238 -13.199 1.00 40.32 N ATOM 527 CA TYR A 67 4.060 -23.432 -12.371 1.00 41.80 C ATOM 528 C TYR A 67 2.596 -23.801 -12.185 1.00 46.59 C ATOM 529 O TYR A 67 2.096 -23.858 -11.068 1.00 46.51 O ATOM 530 CB TYR A 67 4.734 -23.177 -11.023 1.00 37.72 C ATOM 531 CG TYR A 67 4.836 -24.379 -10.106 1.00 37.93 C ATOM 532 CD1 TYR A 67 5.458 -25.550 -10.522 1.00 39.15 C ATOM 533 CD2 TYR A 67 4.332 -24.328 -8.812 1.00 36.75 C ATOM 534 CE1 TYR A 67 5.558 -26.644 -9.682 1.00 39.88 C ATOM 535 CE2 TYR A 67 4.431 -25.413 -7.965 1.00 38.01 C ATOM 536 CZ TYR A 67 5.044 -26.568 -8.402 1.00 39.45 C ATOM 537 OH TYR A 67 5.138 -27.647 -7.555 1.00 39.62 O ATOM 538 HH TYR A 67 5.601 -28.389 -8.018 1.00 0.00 H ATOM 539 H TYR A 67 3.399 -21.527 -13.149 1.00 0.00 H ATOM 540 N ASP A 68 1.906 -24.037 -13.294 1.00 52.22 N ATOM 541 CA ASP A 68 0.493 -24.384 -13.239 1.00 58.30 C ATOM 542 C ASP A 68 0.300 -25.839 -12.914 1.00 61.40 C ATOM 543 O ASP A 68 -0.719 -26.232 -12.340 1.00 63.86 O ATOM 544 CB ASP A 68 -0.204 -24.053 -14.551 1.00 63.90 C ATOM 545 CG ASP A 68 -0.761 -22.669 -14.549 1.00 64.33 C ATOM 546 OD1 ASP A 68 -0.142 -21.821 -13.877 1.00 60.49 O ATOM 547 OD2 ASP A 68 -1.812 -22.439 -15.183 1.00 68.56 O ATOM 548 H ASP A 68 2.382 -23.973 -14.216 1.00 0.00 H ATOM 549 N GLU A 69 1.273 -26.651 -13.293 1.00 62.00 N ATOM 550 CA GLU A 69 1.203 -28.038 -12.908 1.00 65.83 C ATOM 551 C GLU A 69 1.977 -28.301 -11.638 1.00 60.92 C ATOM 552 O GLU A 69 3.205 -28.383 -11.636 1.00 57.13 O ATOM 553 CB GLU A 69 1.636 -28.992 -14.009 1.00 71.61 C ATOM 554 CG GLU A 69 1.524 -30.442 -13.559 1.00 76.96 C ATOM 555 CD GLU A 69 0.094 -30.864 -13.196 1.00 82.72 C ATOM 556 OE1 GLU A 69 -0.574 -30.219 -12.352 1.00 80.53 O ATOM 557 OE2 GLU A 69 -0.365 -31.883 -13.749 1.00 89.38 O ATOM 558 H GLU A 69 2.072 -26.296 -13.857 1.00 0.00 H ATOM 559 N LYS A 70 1.227 -28.445 -10.560 1.00 61.65 N ATOM 560 CA LYS A 70 1.800 -28.577 -9.241 1.00 59.95 C ATOM 561 C LYS A 70 2.271 -29.998 -8.959 1.00 62.04 C ATOM 562 O LYS A 70 3.194 -30.193 -8.181 1.00 60.07 O ATOM 563 CB LYS A 70 0.773 -28.149 -8.194 1.00 60.21 C ATOM 564 CG LYS A 70 0.065 -26.839 -8.514 1.00 59.30 C ATOM 565 CD LYS A 70 0.982 -25.650 -8.292 1.00 54.26 C ATOM 566 CE LYS A 70 0.261 -24.341 -8.558 1.00 53.70 C ATOM 567 NZ LYS A 70 -1.166 -24.430 -8.155 1.00 57.17 N ATOM 568 HZ1 LYS A 70 -1.632 -25.185 -8.698 1.00 0.00 H ATOM 569 HZ2 LYS A 70 -1.225 -24.644 -7.139 1.00 0.00 H ATOM 570 HZ3 LYS A 70 -1.636 -23.523 -8.347 1.00 0.00 H ATOM 571 H LYS A 70 0.192 -28.464 -10.664 1.00 0.00 H ATOM 572 N GLN A 71 1.666 -30.996 -9.609 1.00 66.37 N ATOM 573 CA GLN A 71 1.986 -32.378 -9.264 1.00 69.03 C ATOM 574 C GLN A 71 3.310 -32.917 -9.797 1.00 67.24 C ATOM 575 O GLN A 71 3.624 -34.088 -9.578 1.00 69.84 O ATOM 576 CB GLN A 71 0.840 -33.341 -9.610 1.00 76.70 C ATOM 577 CG GLN A 71 -0.052 -32.895 -10.742 1.00 80.96 C ATOM 578 CD GLN A 71 -1.517 -32.874 -10.357 1.00 84.88 C ATOM 579 OE1 GLN A 71 -1.867 -32.675 -9.192 1.00 83.72 O ATOM 580 NE2 GLN A 71 -2.388 -33.080 -11.335 1.00 89.46 N ATOM 581 HE22 GLN A 71 -2.051 -33.244 -12.305 1.00 0.00 H ATOM 582 HE21 GLN A 71 -3.408 -33.077 -11.132 1.00 0.00 H ATOM 583 H GLN A 71 0.972 -30.790 -10.356 1.00 0.00 H ATOM 584 N GLN A 72 4.094 -32.091 -10.462 1.00 63.70 N ATOM 585 CA GLN A 72 5.382 -32.575 -10.947 1.00 63.73 C ATOM 586 C GLN A 72 6.564 -31.738 -10.471 1.00 57.11 C ATOM 587 O GLN A 72 7.722 -32.114 -10.665 1.00 55.81 O ATOM 588 CB GLN A 72 5.386 -32.718 -12.466 1.00 69.00 C ATOM 589 CG GLN A 72 6.452 -33.681 -12.952 1.00 73.11 C ATOM 590 CD GLN A 72 6.292 -34.042 -14.402 1.00 79.95 C ATOM 591 OE1 GLN A 72 5.251 -34.552 -14.814 1.00 85.43 O ATOM 592 NE2 GLN A 72 7.323 -33.775 -15.194 1.00 79.94 N ATOM 593 HE22 GLN A 72 8.183 -33.343 -14.800 1.00 0.00 H ATOM 594 HE21 GLN A 72 7.271 -33.998 -16.209 1.00 0.00 H ATOM 595 H GLN A 72 3.799 -31.109 -10.638 1.00 0.00 H ATOM 596 N HIS A 73 6.260 -30.603 -9.850 1.00 53.50 N ATOM 597 CA HIS A 73 7.269 -29.801 -9.170 1.00 49.79 C ATOM 598 C HIS A 73 8.340 -29.271 -10.100 1.00 47.17 C ATOM 599 O HIS A 73 9.517 -29.228 -9.735 1.00 45.16 O ATOM 600 CB HIS A 73 7.924 -30.606 -8.048 1.00 52.00 C ATOM 601 CG HIS A 73 6.976 -31.010 -6.968 1.00 56.28 C ATOM 602 ND1 HIS A 73 6.069 -32.040 -7.116 1.00 61.67 N ATOM 603 CD2 HIS A 73 6.783 -30.517 -5.723 1.00 55.77 C ATOM 604 CE1 HIS A 73 5.367 -32.165 -6.011 1.00 62.79 C ATOM 605 NE2 HIS A 73 5.776 -31.254 -5.145 1.00 59.38 N ATOM 606 H HIS A 73 5.272 -30.277 -9.849 1.00 0.00 H ATOM 607 N ILE A 74 7.932 -28.876 -11.301 1.00 46.41 N ATOM 608 CA ILE A 74 8.849 -28.276 -12.257 1.00 42.83 C ATOM 609 C ILE A 74 8.343 -26.907 -12.665 1.00 38.89 C ATOM 610 O ILE A 74 7.175 -26.751 -13.010 1.00 39.62 O ATOM 611 CB ILE A 74 8.984 -29.128 -13.524 1.00 47.69 C ATOM 612 CG1 ILE A 74 9.457 -30.540 -13.177 1.00 51.05 C ATOM 613 CG2 ILE A 74 9.945 -28.466 -14.506 1.00 46.29 C ATOM 614 CD1 ILE A 74 10.963 -30.678 -13.061 1.00 49.71 C ATOM 615 H ILE A 74 6.933 -28.999 -11.564 1.00 0.00 H ATOM 616 N VAL A 75 9.215 -25.909 -12.608 1.00 36.72 N ATOM 617 CA VAL A 75 8.883 -24.612 -13.171 1.00 38.34 C ATOM 618 C VAL A 75 9.523 -24.491 -14.542 1.00 41.98 C ATOM 619 O VAL A 75 10.745 -24.511 -14.667 1.00 42.41 O ATOM 620 CB VAL A 75 9.339 -23.448 -12.274 1.00 35.44 C ATOM 621 CG1 VAL A 75 9.297 -22.137 -13.052 1.00 36.91 C ATOM 622 CG2 VAL A 75 8.460 -23.362 -11.046 1.00 31.47 C ATOM 623 H VAL A 75 10.141 -26.056 -12.158 1.00 0.00 H ATOM 624 N TYR A 76 8.690 -24.398 -15.573 1.00 45.97 N ATOM 625 CA TYR A 76 9.166 -24.189 -16.934 1.00 48.79 C ATOM 626 C TYR A 76 9.338 -22.688 -17.152 1.00 48.07 C ATOM 627 O TYR A 76 8.422 -21.926 -16.860 1.00 47.68 O ATOM 628 CB TYR A 76 8.150 -24.757 -17.927 1.00 52.55 C ATOM 629 H TYR A 76 7.667 -24.477 -15.403 1.00 0.00 H ATOM 630 N CYS A 77 10.490 -22.259 -17.650 1.00 48.95 N ATOM 631 CA CYS A 77 10.763 -20.832 -17.760 1.00 48.44 C ATOM 632 C CYS A 77 11.705 -20.466 -18.906 1.00 52.02 C ATOM 633 O CYS A 77 12.207 -19.347 -18.957 1.00 51.96 O ATOM 634 CB CYS A 77 11.341 -20.326 -16.443 1.00 43.99 C ATOM 635 SG CYS A 77 12.678 -21.335 -15.813 1.00 55.22 S ATOM 636 H CYS A 77 11.204 -22.947 -17.964 1.00 0.00 H ATOM 637 N SER A 78 11.927 -21.410 -19.817 1.00 55.82 N ATOM 638 CA SER A 78 12.872 -21.254 -20.927 1.00 57.20 C ATOM 639 C SER A 78 12.778 -19.921 -21.660 1.00 55.51 C ATOM 640 O SER A 78 13.795 -19.364 -22.077 1.00 55.98 O ATOM 641 CB SER A 78 12.672 -22.374 -21.950 1.00 63.60 C ATOM 642 OG SER A 78 12.491 -23.630 -21.324 1.00 65.67 O ATOM 643 HG SER A 78 13.290 -23.844 -20.779 1.00 0.00 H ATOM 644 H SER A 78 11.403 -22.305 -19.738 1.00 0.00 H ATOM 645 N ASN A 79 11.558 -19.425 -21.827 1.00 54.29 N ATOM 646 CA ASN A 79 11.304 -18.226 -22.602 1.00 55.00 C ATOM 647 C ASN A 79 10.559 -17.220 -21.752 1.00 50.18 C ATOM 648 O ASN A 79 9.725 -16.456 -22.237 1.00 51.42 O ATOM 649 CB ASN A 79 10.511 -18.561 -23.869 1.00 61.88 C ATOM 650 CG ASN A 79 9.103 -19.024 -23.571 1.00 65.10 C ATOM 651 OD1 ASN A 79 8.809 -19.509 -22.478 1.00 65.31 O ATOM 652 ND2 ASN A 79 8.222 -18.881 -24.548 1.00 68.31 N ATOM 653 HD22 ASN A 79 8.515 -18.466 -25.456 1.00 0.00 H ATOM 654 HD21 ASN A 79 7.237 -19.184 -24.408 1.00 0.00 H ATOM 655 H ASN A 79 10.754 -19.915 -21.385 1.00 0.00 H ATOM 656 N ASP A 80 10.860 -17.247 -20.468 1.00 45.75 N ATOM 657 CA ASP A 80 10.355 -16.270 -19.539 1.00 42.96 C ATOM 658 C ASP A 80 11.565 -15.588 -18.940 1.00 38.13 C ATOM 659 O ASP A 80 12.659 -16.140 -18.991 1.00 39.07 O ATOM 660 CB ASP A 80 9.581 -16.962 -18.443 1.00 43.92 C ATOM 661 CG ASP A 80 8.883 -15.998 -17.579 1.00 44.41 C ATOM 662 OD1 ASP A 80 7.747 -15.675 -17.962 1.00 47.23 O ATOM 663 OD2 ASP A 80 9.479 -15.537 -16.576 1.00 43.04 O ATOM 664 H ASP A 80 11.484 -18.000 -20.114 1.00 0.00 H ATOM 665 N LEU A 81 11.381 -14.398 -18.382 1.00 34.59 N ATOM 666 CA LEU A 81 12.482 -13.658 -17.773 1.00 33.59 C ATOM 667 C LEU A 81 13.222 -14.465 -16.712 1.00 34.68 C ATOM 668 O LEU A 81 14.445 -14.372 -16.592 1.00 35.38 O ATOM 669 CB LEU A 81 11.965 -12.364 -17.154 1.00 33.64 C ATOM 670 CG LEU A 81 11.634 -11.238 -18.124 1.00 37.50 C ATOM 671 CD1 LEU A 81 10.821 -10.172 -17.422 1.00 36.48 C ATOM 672 CD2 LEU A 81 12.919 -10.655 -18.674 1.00 40.04 C ATOM 673 H LEU A 81 10.428 -13.982 -18.379 1.00 0.00 H ATOM 674 N LEU A 82 12.469 -15.248 -15.943 1.00 35.22 N ATOM 675 CA LEU A 82 13.034 -16.091 -14.898 1.00 33.87 C ATOM 676 C LEU A 82 14.095 -17.018 -15.475 1.00 35.37 C ATOM 677 O LEU A 82 15.128 -17.262 -14.852 1.00 36.65 O ATOM 678 CB LEU A 82 11.931 -16.909 -14.229 1.00 33.76 C ATOM 679 CG LEU A 82 12.352 -17.786 -13.052 1.00 31.68 C ATOM 680 CD1 LEU A 82 12.828 -16.929 -11.896 1.00 31.13 C ATOM 681 CD2 LEU A 82 11.202 -18.678 -12.632 1.00 31.14 C ATOM 682 H LEU A 82 11.440 -15.258 -16.094 1.00 0.00 H ATOM 683 N GLY A 83 13.834 -17.522 -16.678 1.00 36.09 N ATOM 684 CA GLY A 83 14.782 -18.363 -17.378 1.00 36.47 C ATOM 685 C GLY A 83 16.075 -17.634 -17.668 1.00 36.21 C ATOM 686 O GLY A 83 17.150 -18.224 -17.628 1.00 36.83 O ATOM 687 H GLY A 83 12.922 -17.306 -17.129 1.00 0.00 H ATOM 688 N ASP A 84 15.977 -16.344 -17.960 1.00 37.17 N ATOM 689 CA ASP A 84 17.170 -15.558 -18.235 1.00 42.37 C ATOM 690 C ASP A 84 17.874 -15.231 -16.930 1.00 43.51 C ATOM 691 O ASP A 84 19.100 -15.214 -16.864 1.00 46.41 O ATOM 692 CB ASP A 84 16.826 -14.274 -18.994 1.00 46.79 C ATOM 693 CG ASP A 84 17.702 -14.072 -20.227 1.00 51.90 C ATOM 694 OD1 ASP A 84 18.679 -14.831 -20.401 1.00 53.67 O ATOM 695 OD2 ASP A 84 17.418 -13.154 -21.022 1.00 53.93 O ATOM 696 H ASP A 84 15.041 -15.891 -17.993 1.00 0.00 H ATOM 697 N LEU A 85 17.089 -14.980 -15.890 1.00 42.11 N ATOM 698 CA LEU A 85 17.643 -14.688 -14.576 1.00 41.70 C ATOM 699 C LEU A 85 18.419 -15.890 -14.052 1.00 42.03 C ATOM 700 O LEU A 85 19.521 -15.751 -13.519 1.00 43.83 O ATOM 701 CB LEU A 85 16.529 -14.324 -13.593 1.00 39.01 C ATOM 702 CG LEU A 85 16.992 -13.753 -12.251 1.00 38.04 C ATOM 703 CD1 LEU A 85 17.497 -12.329 -12.418 1.00 38.88 C ATOM 704 CD2 LEU A 85 15.878 -13.814 -11.221 1.00 35.72 C ATOM 705 H LEU A 85 16.057 -14.992 -16.016 1.00 0.00 H ATOM 706 N PHE A 86 17.838 -17.073 -14.216 1.00 39.34 N ATOM 707 CA PHE A 86 18.452 -18.296 -13.720 1.00 37.35 C ATOM 708 C PHE A 86 19.431 -18.901 -14.717 1.00 39.77 C ATOM 709 O PHE A 86 20.418 -19.514 -14.325 1.00 42.54 O ATOM 710 CB PHE A 86 17.382 -19.318 -13.342 1.00 35.06 C ATOM 711 CG PHE A 86 16.693 -19.021 -12.044 1.00 33.44 C ATOM 712 CD1 PHE A 86 15.554 -19.712 -11.675 1.00 33.03 C ATOM 713 CD2 PHE A 86 17.187 -18.052 -11.189 1.00 32.45 C ATOM 714 CE1 PHE A 86 14.922 -19.447 -10.480 1.00 30.97 C ATOM 715 CE2 PHE A 86 16.556 -17.780 -9.996 1.00 31.01 C ATOM 716 CZ PHE A 86 15.421 -18.478 -9.642 1.00 30.30 C ATOM 717 H PHE A 86 16.924 -17.127 -14.710 1.00 0.00 H ATOM 718 N GLY A 87 19.160 -18.730 -16.006 1.00 40.53 N ATOM 719 CA GLY A 87 20.026 -19.283 -17.033 1.00 42.84 C ATOM 720 C GLY A 87 19.809 -20.773 -17.188 1.00 42.72 C ATOM 721 O GLY A 87 20.741 -21.525 -17.461 1.00 45.94 O ATOM 722 H GLY A 87 18.315 -18.192 -16.284 1.00 0.00 H ATOM 723 N VAL A 88 18.570 -21.205 -16.976 1.00 40.44 N ATOM 724 CA VAL A 88 18.183 -22.612 -17.094 1.00 41.20 C ATOM 725 C VAL A 88 16.813 -22.606 -17.792 1.00 41.22 C ATOM 726 O VAL A 88 16.073 -21.633 -17.653 1.00 39.16 O ATOM 727 CB VAL A 88 18.109 -23.290 -15.687 1.00 39.95 C ATOM 728 CG1 VAL A 88 18.198 -24.791 -15.808 1.00 42.85 C ATOM 729 CG2 VAL A 88 19.248 -22.813 -14.783 1.00 37.89 C ATOM 730 H VAL A 88 17.841 -20.511 -16.714 1.00 0.00 H ATOM 731 N PRO A 89 16.475 -23.657 -18.563 1.00 45.03 N ATOM 732 CA PRO A 89 15.136 -23.661 -19.164 1.00 47.51 C ATOM 733 C PRO A 89 14.043 -24.017 -18.155 1.00 48.27 C ATOM 734 O PRO A 89 12.890 -23.603 -18.295 1.00 48.59 O ATOM 735 CB PRO A 89 15.249 -24.751 -20.240 1.00 51.44 C ATOM 736 CG PRO A 89 16.283 -25.682 -19.711 1.00 52.13 C ATOM 737 CD PRO A 89 17.301 -24.758 -19.079 1.00 48.98 C ATOM 738 N SER A 90 14.417 -24.764 -17.124 1.00 48.92 N ATOM 739 CA SER A 90 13.456 -25.280 -16.164 1.00 49.30 C ATOM 740 C SER A 90 14.204 -25.710 -14.919 1.00 46.50 C ATOM 741 O SER A 90 15.414 -25.918 -14.960 1.00 47.68 O ATOM 742 CB SER A 90 12.730 -26.487 -16.754 1.00 54.46 C ATOM 743 OG SER A 90 13.609 -27.595 -16.844 1.00 56.89 O ATOM 744 HG SER A 90 13.125 -28.369 -17.228 1.00 0.00 H ATOM 745 H SER A 90 15.425 -24.986 -17.000 1.00 0.00 H ATOM 746 N PHE A 91 13.488 -25.852 -13.813 1.00 42.83 N ATOM 747 CA PHE A 91 14.105 -26.335 -12.589 1.00 38.67 C ATOM 748 C PHE A 91 13.074 -26.969 -11.667 1.00 37.43 C ATOM 749 O PHE A 91 11.867 -26.750 -11.820 1.00 38.21 O ATOM 750 CB PHE A 91 14.848 -25.207 -11.868 1.00 34.98 C ATOM 751 CG PHE A 91 13.957 -24.095 -11.395 1.00 32.90 C ATOM 752 CD1 PHE A 91 13.375 -24.140 -10.141 1.00 30.61 C ATOM 753 CD2 PHE A 91 13.710 -22.999 -12.201 1.00 33.23 C ATOM 754 CE1 PHE A 91 12.557 -23.118 -9.704 1.00 28.71 C ATOM 755 CE2 PHE A 91 12.893 -21.973 -11.766 1.00 31.14 C ATOM 756 CZ PHE A 91 12.318 -22.033 -10.521 1.00 28.87 C ATOM 757 H PHE A 91 12.475 -25.616 -13.821 1.00 0.00 H ATOM 758 N SER A 92 13.565 -27.760 -10.718 1.00 34.34 N ATOM 759 CA SER A 92 12.724 -28.397 -9.718 1.00 33.41 C ATOM 760 C SER A 92 12.494 -27.448 -8.557 1.00 31.70 C ATOM 761 O SER A 92 13.415 -26.764 -8.112 1.00 30.83 O ATOM 762 CB SER A 92 13.389 -29.671 -9.202 1.00 33.53 C ATOM 763 OG SER A 92 12.665 -30.223 -8.118 1.00 31.39 O ATOM 764 HG SER A 92 13.118 -31.046 -7.805 1.00 0.00 H ATOM 765 H SER A 92 14.591 -27.930 -10.690 1.00 0.00 H ATOM 766 N VAL A 93 11.265 -27.409 -8.061 1.00 31.18 N ATOM 767 CA VAL A 93 10.952 -26.555 -6.930 1.00 29.02 C ATOM 768 C VAL A 93 11.293 -27.278 -5.636 1.00 32.68 C ATOM 769 O VAL A 93 11.212 -26.700 -4.555 1.00 33.06 O ATOM 770 CB VAL A 93 9.478 -26.147 -6.927 1.00 27.84 C ATOM 771 CG1 VAL A 93 9.108 -25.572 -8.277 1.00 29.55 C ATOM 772 CG2 VAL A 93 8.604 -27.341 -6.610 1.00 26.96 C ATOM 773 H VAL A 93 10.519 -27.995 -8.486 1.00 0.00 H ATOM 774 N LYS A 94 11.683 -28.544 -5.763 1.00 36.18 N ATOM 775 CA LYS A 94 12.058 -29.372 -4.621 1.00 37.82 C ATOM 776 C LYS A 94 13.546 -29.245 -4.305 1.00 37.22 C ATOM 777 O LYS A 94 13.982 -29.553 -3.196 1.00 36.47 O ATOM 778 CB LYS A 94 11.727 -30.839 -4.897 1.00 41.53 C ATOM 779 CG LYS A 94 10.265 -31.113 -5.200 1.00 44.13 C ATOM 780 CD LYS A 94 10.072 -32.551 -5.655 1.00 48.52 C ATOM 781 CE LYS A 94 10.446 -33.538 -4.559 1.00 49.77 C ATOM 782 NZ LYS A 94 9.435 -33.563 -3.465 1.00 49.89 N ATOM 783 HZ1 LYS A 94 9.362 -32.616 -3.040 1.00 0.00 H ATOM 784 HZ2 LYS A 94 8.512 -33.842 -3.854 1.00 0.00 H ATOM 785 HZ3 LYS A 94 9.728 -34.248 -2.739 1.00 0.00 H ATOM 786 H LYS A 94 11.722 -28.961 -6.715 1.00 0.00 H ATOM 787 N GLU A 95 14.323 -28.798 -5.287 1.00 36.80 N ATOM 788 CA GLU A 95 15.767 -28.638 -5.129 1.00 36.54 C ATOM 789 C GLU A 95 16.102 -27.233 -4.647 1.00 33.49 C ATOM 790 O GLU A 95 16.449 -26.367 -5.445 1.00 32.91 O ATOM 791 CB GLU A 95 16.474 -28.904 -6.459 1.00 38.69 C ATOM 792 CG GLU A 95 16.273 -30.306 -7.012 1.00 42.41 C ATOM 793 CD GLU A 95 17.246 -31.313 -6.427 1.00 44.69 C ATOM 794 OE1 GLU A 95 18.047 -30.929 -5.548 1.00 43.23 O ATOM 795 OE2 GLU A 95 17.213 -32.487 -6.852 1.00 48.69 O ATOM 796 H GLU A 95 13.888 -28.554 -6.199 1.00 0.00 H ATOM 797 N HIS A 96 16.002 -27.014 -3.341 1.00 31.40 N ATOM 798 CA HIS A 96 16.095 -25.671 -2.781 1.00 27.94 C ATOM 799 C HIS A 96 17.487 -25.063 -2.758 1.00 24.36 C ATOM 800 O HIS A 96 17.632 -23.860 -2.963 1.00 24.79 O ATOM 801 CB HIS A 96 15.461 -25.627 -1.391 1.00 30.47 C ATOM 802 CG HIS A 96 14.003 -25.975 -1.390 1.00 32.49 C ATOM 803 ND1 HIS A 96 13.184 -25.732 -0.315 1.00 33.44 N ATOM 804 CD2 HIS A 96 13.229 -26.549 -2.339 1.00 33.03 C ATOM 805 CE1 HIS A 96 11.956 -26.143 -0.599 1.00 34.76 C ATOM 806 NE2 HIS A 96 11.958 -26.640 -1.821 1.00 34.32 N ATOM 807 H HIS A 96 15.854 -27.821 -2.702 1.00 0.00 H ATOM 808 N ARG A 97 18.503 -25.879 -2.505 1.00 23.78 N ATOM 809 CA ARG A 97 19.872 -25.379 -2.506 1.00 25.45 C ATOM 810 C ARG A 97 20.205 -24.766 -3.856 1.00 27.21 C ATOM 811 O ARG A 97 20.785 -23.686 -3.932 1.00 30.09 O ATOM 812 CB ARG A 97 20.865 -26.493 -2.170 1.00 26.16 C ATOM 813 CG ARG A 97 22.324 -26.100 -2.344 1.00 26.88 C ATOM 814 CD ARG A 97 22.641 -24.790 -1.640 1.00 27.56 C ATOM 815 NE ARG A 97 22.397 -24.860 -0.204 1.00 28.75 N ATOM 816 CZ ARG A 97 22.324 -23.798 0.590 1.00 28.28 C ATOM 817 NH1 ARG A 97 22.470 -22.579 0.085 1.00 25.90 N ATOM 818 NH2 ARG A 97 22.099 -23.954 1.888 1.00 30.13 N ATOM 819 HE ARG A 97 22.272 -25.799 0.225 1.00 0.00 H ATOM 820 HH12 ARG A 97 22.413 -21.748 0.708 1.00 0.00 H ATOM 821 HH11 ARG A 97 22.642 -22.455 -0.933 1.00 0.00 H ATOM 822 HH22 ARG A 97 22.042 -23.122 2.510 1.00 0.00 H ATOM 823 HH21 ARG A 97 21.980 -24.908 2.284 1.00 0.00 H ATOM 824 H ARG A 97 18.321 -26.883 -2.304 1.00 0.00 H ATOM 825 N LYS A 98 19.820 -25.454 -4.923 1.00 28.02 N ATOM 826 CA LYS A 98 20.107 -24.973 -6.268 1.00 28.23 C ATOM 827 C LYS A 98 19.409 -23.651 -6.544 1.00 25.52 C ATOM 828 O LYS A 98 19.979 -22.756 -7.159 1.00 29.12 O ATOM 829 CB LYS A 98 19.686 -26.015 -7.299 1.00 30.88 C ATOM 830 CG LYS A 98 20.477 -27.303 -7.214 1.00 34.49 C ATOM 831 CD LYS A 98 19.941 -28.329 -8.187 1.00 38.58 C ATOM 832 CE LYS A 98 20.783 -29.590 -8.169 1.00 42.71 C ATOM 833 NZ LYS A 98 20.217 -30.628 -9.072 1.00 45.90 N ATOM 834 HZ1 LYS A 98 19.254 -30.867 -8.762 1.00 0.00 H ATOM 835 HZ2 LYS A 98 20.189 -30.261 -10.045 1.00 0.00 H ATOM 836 HZ3 LYS A 98 20.815 -31.478 -9.038 1.00 0.00 H ATOM 837 H LYS A 98 19.306 -26.349 -4.798 1.00 0.00 H ATOM 838 N ILE A 99 18.169 -23.533 -6.083 1.00 22.60 N ATOM 839 CA ILE A 99 17.393 -22.321 -6.287 1.00 21.63 C ATOM 840 C ILE A 99 18.082 -21.126 -5.642 1.00 24.25 C ATOM 841 O ILE A 99 18.263 -20.090 -6.283 1.00 26.08 O ATOM 842 CB ILE A 99 15.968 -22.479 -5.742 1.00 21.60 C ATOM 843 CG1 ILE A 99 15.220 -23.526 -6.567 1.00 23.98 C ATOM 844 CG2 ILE A 99 15.235 -21.153 -5.775 1.00 20.96 C ATOM 845 CD1 ILE A 99 13.768 -23.688 -6.191 1.00 24.73 C ATOM 846 H ILE A 99 17.743 -24.327 -5.564 1.00 0.00 H ATOM 847 N TYR A 100 18.478 -21.283 -4.382 1.00 23.78 N ATOM 848 CA TYR A 100 19.256 -20.262 -3.692 1.00 23.26 C ATOM 849 C TYR A 100 20.529 -19.932 -4.459 1.00 25.61 C ATOM 850 O TYR A 100 20.889 -18.764 -4.602 1.00 28.10 O ATOM 851 CB TYR A 100 19.600 -20.711 -2.268 1.00 22.28 C ATOM 852 CG TYR A 100 18.666 -20.159 -1.222 1.00 20.26 C ATOM 853 CD1 TYR A 100 17.320 -20.480 -1.234 1.00 20.15 C ATOM 854 CD2 TYR A 100 19.131 -19.321 -0.217 1.00 22.32 C ATOM 855 CE1 TYR A 100 16.457 -19.982 -0.277 1.00 22.66 C ATOM 856 CE2 TYR A 100 18.272 -18.814 0.748 1.00 22.03 C ATOM 857 CZ TYR A 100 16.937 -19.150 0.708 1.00 22.36 C ATOM 858 OH TYR A 100 16.068 -18.658 1.650 1.00 24.79 O ATOM 859 HH TYR A 100 15.157 -19.001 1.468 1.00 0.00 H ATOM 860 H TYR A 100 18.226 -22.156 -3.877 1.00 0.00 H ATOM 861 N THR A 101 21.201 -20.968 -4.954 1.00 25.72 N ATOM 862 CA THR A 101 22.434 -20.801 -5.710 1.00 27.71 C ATOM 863 C THR A 101 22.209 -19.910 -6.917 1.00 27.04 C ATOM 864 O THR A 101 22.981 -18.987 -7.177 1.00 27.77 O ATOM 865 CB THR A 101 22.963 -22.149 -6.214 1.00 30.91 C ATOM 866 OG1 THR A 101 23.264 -22.998 -5.100 1.00 31.99 O ATOM 867 CG2 THR A 101 24.215 -21.948 -7.061 1.00 32.01 C ATOM 868 HG1 THR A 101 22.442 -23.146 -4.568 1.00 0.00 H ATOM 869 H THR A 101 20.834 -21.928 -4.796 1.00 0.00 H ATOM 870 N MET A 102 21.141 -20.196 -7.653 1.00 26.74 N ATOM 871 CA MET A 102 20.793 -19.415 -8.831 1.00 27.38 C ATOM 872 C MET A 102 20.418 -17.990 -8.457 1.00 27.50 C ATOM 873 O MET A 102 20.757 -17.049 -9.169 1.00 29.65 O ATOM 874 CB MET A 102 19.640 -20.070 -9.595 1.00 27.92 C ATOM 875 CG MET A 102 20.013 -21.361 -10.303 1.00 30.83 C ATOM 876 SD MET A 102 18.650 -22.031 -11.281 1.00 41.46 S ATOM 877 CE MET A 102 17.385 -22.234 -10.028 1.00 20.81 C ATOM 878 H MET A 102 20.538 -20.998 -7.381 1.00 0.00 H ATOM 879 N ILE A 103 19.712 -17.828 -7.343 1.00 25.87 N ATOM 880 CA ILE A 103 19.308 -16.499 -6.911 1.00 25.51 C ATOM 881 C ILE A 103 20.522 -15.660 -6.533 1.00 29.07 C ATOM 882 O ILE A 103 20.600 -14.482 -6.875 1.00 31.24 O ATOM 883 CB ILE A 103 18.313 -16.564 -5.744 1.00 22.85 C ATOM 884 CG1 ILE A 103 17.012 -17.199 -6.217 1.00 20.59 C ATOM 885 CG2 ILE A 103 18.008 -15.181 -5.216 1.00 23.09 C ATOM 886 CD1 ILE A 103 16.068 -17.515 -5.116 1.00 18.84 C ATOM 887 H ILE A 103 19.446 -18.658 -6.775 1.00 0.00 H ATOM 888 N TYR A 104 21.476 -16.285 -5.852 1.00 30.55 N ATOM 889 CA TYR A 104 22.678 -15.603 -5.377 1.00 32.74 C ATOM 890 C TYR A 104 23.433 -14.869 -6.471 1.00 35.16 C ATOM 891 O TYR A 104 23.977 -13.788 -6.244 1.00 37.32 O ATOM 892 CB TYR A 104 23.617 -16.601 -4.706 1.00 32.87 C ATOM 893 CG TYR A 104 23.193 -16.967 -3.312 1.00 31.82 C ATOM 894 CD1 TYR A 104 22.588 -16.030 -2.486 1.00 31.06 C ATOM 895 CD2 TYR A 104 23.389 -18.248 -2.821 1.00 31.41 C ATOM 896 CE1 TYR A 104 22.197 -16.355 -1.214 1.00 30.27 C ATOM 897 CE2 TYR A 104 22.998 -18.584 -1.553 1.00 31.32 C ATOM 898 CZ TYR A 104 22.405 -17.634 -0.749 1.00 31.53 C ATOM 899 OH TYR A 104 22.014 -17.963 0.529 1.00 32.80 O ATOM 900 HH TYR A 104 22.803 -18.259 1.048 1.00 0.00 H ATOM 901 H TYR A 104 21.363 -17.299 -5.649 1.00 0.00 H ATOM 902 N ARG A 105 23.463 -15.468 -7.655 1.00 35.46 N ATOM 903 CA ARG A 105 24.163 -14.889 -8.793 1.00 37.46 C ATOM 904 C ARG A 105 23.580 -13.538 -9.189 1.00 36.44 C ATOM 905 O ARG A 105 24.282 -12.680 -9.721 1.00 38.39 O ATOM 906 CB ARG A 105 24.117 -15.858 -9.974 1.00 39.23 C ATOM 907 CG ARG A 105 24.780 -17.187 -9.671 1.00 42.23 C ATOM 908 CD ARG A 105 24.541 -18.216 -10.758 1.00 46.31 C ATOM 909 NE ARG A 105 25.442 -19.356 -10.603 1.00 51.25 N ATOM 910 CZ ARG A 105 25.067 -20.629 -10.682 1.00 53.19 C ATOM 911 NH1 ARG A 105 23.800 -20.937 -10.919 1.00 52.51 N ATOM 912 NH2 ARG A 105 25.963 -21.595 -10.524 1.00 55.21 N ATOM 913 HE ARG A 105 26.446 -19.158 -10.418 1.00 0.00 H ATOM 914 HH12 ARG A 105 23.510 -21.934 -10.980 1.00 0.00 H ATOM 915 HH11 ARG A 105 23.096 -20.182 -11.044 1.00 0.00 H ATOM 916 HH22 ARG A 105 25.670 -22.591 -10.586 1.00 0.00 H ATOM 917 HH21 ARG A 105 26.958 -21.356 -10.338 1.00 0.00 H ATOM 918 H ARG A 105 22.972 -16.377 -7.773 1.00 0.00 H ATOM 919 N ASN A 106 22.297 -13.345 -8.907 1.00 34.36 N ATOM 920 CA ASN A 106 21.602 -12.145 -9.352 1.00 34.56 C ATOM 921 C ASN A 106 21.375 -11.119 -8.251 1.00 31.49 C ATOM 922 O ASN A 106 20.373 -10.406 -8.259 1.00 27.13 O ATOM 923 CB ASN A 106 20.270 -12.519 -9.997 1.00 35.43 C ATOM 924 CG ASN A 106 20.442 -13.462 -11.163 1.00 38.05 C ATOM 925 OD1 ASN A 106 20.613 -13.032 -12.304 1.00 39.71 O ATOM 926 ND2 ASN A 106 20.403 -14.760 -10.885 1.00 38.09 N ATOM 927 HD22 ASN A 106 20.256 -15.078 -9.906 1.00 0.00 H ATOM 928 HD21 ASN A 106 20.519 -15.459 -11.647 1.00 0.00 H ATOM 929 H ASN A 106 21.780 -14.062 -8.360 1.00 0.00 H ATOM 930 N LEU A 107 22.313 -11.041 -7.312 1.00 33.62 N ATOM 931 CA LEU A 107 22.210 -10.086 -6.216 1.00 34.16 C ATOM 932 C LEU A 107 23.540 -9.831 -5.525 1.00 35.83 C ATOM 933 O LEU A 107 24.466 -10.639 -5.613 1.00 34.35 O ATOM 934 CB LEU A 107 21.174 -10.557 -5.189 1.00 33.18 C ATOM 935 CG LEU A 107 21.218 -12.004 -4.675 1.00 31.50 C ATOM 936 CD1 LEU A 107 22.415 -12.280 -3.770 1.00 32.29 C ATOM 937 CD2 LEU A 107 19.923 -12.348 -3.953 1.00 29.45 C ATOM 938 H LEU A 107 23.137 -11.674 -7.361 1.00 0.00 H ATOM 939 N VAL A 108 23.620 -8.705 -4.827 1.00 40.23 N ATOM 940 CA VAL A 108 24.759 -8.430 -3.967 1.00 45.38 C ATOM 941 C VAL A 108 24.357 -8.712 -2.521 1.00 47.28 C ATOM 942 O VAL A 108 23.243 -8.393 -2.096 1.00 46.53 O ATOM 943 CB VAL A 108 25.300 -6.982 -4.155 1.00 58.17 C ATOM 944 CG1 VAL A 108 24.938 -6.455 -5.540 1.00 57.67 C ATOM 945 CG2 VAL A 108 24.784 -6.036 -3.074 1.00 59.99 C ATOM 946 H VAL A 108 22.853 -8.006 -4.897 1.00 0.00 H ATOM 947 N VAL A 109 25.247 -9.359 -1.781 1.00 49.79 N ATOM 948 CA VAL A 109 24.984 -9.642 -0.380 1.00 50.14 C ATOM 949 C VAL A 109 25.464 -8.461 0.441 1.00 58.13 C ATOM 950 O VAL A 109 26.663 -8.231 0.568 1.00 59.31 O ATOM 951 CB VAL A 109 25.684 -10.919 0.082 1.00 46.68 C ATOM 952 CG1 VAL A 109 25.307 -11.226 1.518 1.00 45.87 C ATOM 953 CG2 VAL A 109 25.309 -12.076 -0.828 1.00 41.47 C ATOM 954 H VAL A 109 26.144 -9.668 -2.208 1.00 0.00 H ATOM 955 N VAL A 110 24.501 -7.720 0.986 1.00 66.11 N ATOM 956 CA VAL A 110 24.734 -6.448 1.666 1.00 35.96 C ATOM 957 C VAL A 110 25.947 -6.444 2.598 1.00 42.15 C ATOM 958 O VAL A 110 26.012 -7.233 3.543 1.00 42.18 O ATOM 959 CB VAL A 110 23.492 -6.035 2.485 1.00 37.99 C ATOM 960 CG1 VAL A 110 23.686 -4.650 3.090 1.00 39.06 C ATOM 961 CG2 VAL A 110 22.250 -6.071 1.617 1.00 38.37 C ATOM 962 OXT VAL A 110 26.882 -5.652 2.428 1.00 44.19 O ATOM 963 H VAL A 110 23.523 -8.068 0.924 1.00 0.00 H TER 964 VAL A 110 HETATM 965 O HOH 1 15.018 -20.616 -15.241 1.00 43.01 O HETATM 966 O HOH 2 15.338 -24.469 8.503 1.00 35.02 O HETATM 967 O HOH 3 3.840 -10.258 2.226 1.00 23.60 O HETATM 968 O HOH 4 11.330 -30.228 1.631 1.00 30.26 O HETATM 969 C11 UNN A 5 11.882 -22.884 -2.484 1.00 -0.04 C HETATM 970 C10 UNN A 5 12.871 -22.199 -1.796 1.00 0.03 C HETATM 971 CL1 UNN A 5 14.496 -22.254 -2.377 1.00 -0.07 CL HETATM 972 C9 UNN A 5 12.561 -21.483 -0.647 1.00 -0.05 C HETATM 973 C8 UNN A 5 11.249 -21.446 -0.191 1.00 -0.07 C HETATM 974 C7 UNN A 5 10.258 -22.131 -0.886 1.00 -0.06 C HETATM 975 C6 UNN A 5 10.574 -22.845 -2.034 1.00 -0.01 C HETATM 976 C2 UNN A 5 9.483 -23.588 -2.780 1.00 0.12 C HETATM 977 O1 UNN A 5 8.714 -24.239 -1.852 1.00 -0.35 O HETATM 978 C3 UNN A 5 7.764 -25.092 -2.453 1.00 0.16 C HETATM 979 C22 UNN A 5 6.847 -25.451 -1.281 1.00 0.03 C HETATM 980 C24 UNN A 5 7.660 -26.036 -0.126 1.00 0.03 C HETATM 981 C25 UNN A 5 8.084 -25.160 0.869 1.00 -0.03 C HETATM 982 C26 UNN A 5 8.830 -25.637 1.931 1.00 -0.03 C HETATM 983 C27 UNN A 5 9.119 -26.990 1.961 1.00 0.03 C HETATM 984 C29 UNN A 5 9.939 -27.549 3.111 1.00 0.07 C HETATM 985 O4 UNN A 5 10.198 -28.770 3.092 1.00 -0.56 O HETATM 986 O3 UNN A 5 10.325 -26.749 3.989 1.00 -0.56 O HETATM 987 C28 UNN A 5 8.671 -27.823 0.943 1.00 0.02 C HETATM 988 N2 UNN A 5 7.963 -27.341 -0.065 1.00 -0.29 N HETATM 989 H UNN A 5 8.905 -28.881 0.975 1.00 0.08 H HETATM 990 H UNN A 5 9.177 -24.973 2.714 1.00 0.08 H HETATM 991 H UNN A 5 7.830 -24.108 0.812 1.00 0.07 H HETATM 992 H UNN A 5 6.106 -26.193 -1.615 1.00 0.05 H HETATM 993 H UNN A 5 6.328 -24.544 -0.936 1.00 0.05 H HETATM 994 C23 UNN A 5 8.409 -26.305 -3.127 1.00 -0.03 C HETATM 995 H UNN A 5 7.627 -26.933 -3.577 1.00 0.02 H HETATM 996 H UNN A 5 8.963 -26.890 -2.378 1.00 0.02 H HETATM 997 H UNN A 5 9.101 -25.964 -3.911 1.00 0.02 H HETATM 998 C4 UNN A 5 6.896 -24.295 -3.424 1.00 0.24 C HETATM 999 O2 UNN A 5 5.836 -24.799 -3.799 1.00 -0.34 O HETATM 1000 N1 UNN A 5 7.306 -23.001 -3.824 1.00 -0.25 N HETATM 1001 C17 UNN A 5 6.433 -22.139 -4.648 1.00 0.07 C HETATM 1002 C18 UNN A 5 6.011 -22.714 -6.004 1.00 -0.02 C HETATM 1003 C20 UNN A 5 6.255 -21.771 -7.177 1.00 -0.05 C HETATM 1004 C21 UNN A 5 7.129 -23.015 -6.991 1.00 -0.05 C HETATM 1005 H UNN A 5 7.036 -23.862 -7.687 1.00 0.03 H HETATM 1006 H UNN A 5 8.179 -22.908 -6.682 1.00 0.03 H HETATM 1007 H UNN A 5 6.676 -20.770 -7.001 1.00 0.03 H HETATM 1008 H UNN A 5 5.533 -21.724 -8.005 1.00 0.03 H HETATM 1009 H UNN A 5 5.117 -23.350 -5.929 1.00 0.03 H HETATM 1010 C19 UNN A 5 5.188 -21.804 -3.825 1.00 0.09 C HETATM 1011 S1 UNN A 5 5.426 -20.877 -2.269 1.00 -0.02 S HETATM 1012 O5 UNN A 5 5.806 -19.456 -2.581 1.00 -0.17 O HETATM 1013 O6 UNN A 5 6.473 -21.494 -1.394 1.00 -0.17 O HETATM 1014 C30 UNN A 5 3.816 -20.953 -1.414 1.00 0.08 C HETATM 1015 C32 UNN A 5 3.895 -20.156 -0.119 1.00 -0.04 C HETATM 1016 H UNN A 5 2.925 -20.200 0.399 1.00 0.03 H HETATM 1017 H UNN A 5 4.141 -19.108 -0.347 1.00 0.03 H HETATM 1018 H UNN A 5 4.676 -20.583 0.528 1.00 0.03 H HETATM 1019 C33 UNN A 5 3.513 -22.426 -1.131 1.00 -0.04 C HETATM 1020 H UNN A 5 2.546 -22.509 -0.614 1.00 0.03 H HETATM 1021 H UNN A 5 4.305 -22.848 -0.495 1.00 0.03 H HETATM 1022 H UNN A 5 3.470 -22.980 -2.080 1.00 0.03 H HETATM 1023 C31 UNN A 5 2.750 -20.374 -2.336 1.00 -0.04 C HETATM 1024 H UNN A 5 1.772 -20.412 -1.835 1.00 0.03 H HETATM 1025 H UNN A 5 2.710 -20.962 -3.265 1.00 0.03 H HETATM 1026 H UNN A 5 2.999 -19.329 -2.574 1.00 0.03 H HETATM 1027 H UNN A 5 4.697 -22.755 -3.570 1.00 0.05 H HETATM 1028 H UNN A 5 4.521 -21.207 -4.465 1.00 0.05 H HETATM 1029 H UNN A 5 6.984 -21.208 -4.848 1.00 0.06 H HETATM 1030 C1 UNN A 5 8.571 -22.470 -3.277 1.00 0.11 C HETATM 1031 C5 UNN A 5 9.371 -21.594 -4.235 1.00 -0.01 C HETATM 1032 C12 UNN A 5 9.965 -22.200 -5.334 1.00 -0.06 C HETATM 1033 C13 UNN A 5 10.717 -21.457 -6.228 1.00 -0.05 C HETATM 1034 C14 UNN A 5 10.889 -20.102 -6.000 1.00 0.03 C HETATM 1035 CL2 UNN A 5 11.840 -19.184 -7.111 1.00 -0.08 CL HETATM 1036 C15 UNN A 5 10.310 -19.492 -4.890 1.00 -0.05 C HETATM 1037 C16 UNN A 5 9.553 -20.241 -3.997 1.00 -0.06 C HETATM 1038 H UNN A 5 9.111 -19.773 -3.125 1.00 0.06 H HETATM 1039 H UNN A 5 10.450 -18.430 -4.722 1.00 0.06 H HETATM 1040 H UNN A 5 11.165 -21.930 -7.095 1.00 0.06 H HETATM 1041 H UNN A 5 9.839 -23.265 -5.494 1.00 0.06 H HETATM 1042 H UNN A 5 8.301 -21.845 -2.413 1.00 0.08 H HETATM 1043 H UNN A 5 9.865 -24.248 -3.573 1.00 0.08 H HETATM 1044 H UNN A 5 9.235 -22.107 -0.530 1.00 0.06 H HETATM 1045 H UNN A 5 10.999 -20.886 0.703 1.00 0.06 H HETATM 1046 H UNN A 5 13.339 -20.955 -0.108 1.00 0.06 H HETATM 1047 H UNN A 5 12.133 -23.450 -3.374 1.00 0.06 H CONECT 1 2 5 6 7 CONECT 5 1 CONECT 6 1 CONECT 7 1 CONECT 969 970 975 1047 CONECT 970 969 971 972 CONECT 971 970 CONECT 972 970 973 1046 CONECT 973 972 974 1045 CONECT 974 973 975 1044 CONECT 975 969 974 976 CONECT 976 975 977 1030 1043 CONECT 977 976 978 CONECT 978 977 979 994 998 CONECT 979 978 980 992 993 CONECT 980 979 981 988 CONECT 981 980 982 991 CONECT 982 981 983 990 CONECT 983 982 984 987 CONECT 984 983 985 986 CONECT 985 984 CONECT 986 984 CONECT 987 983 988 989 CONECT 988 980 987 CONECT 989 987 CONECT 990 982 CONECT 991 981 CONECT 992 979 CONECT 993 979 CONECT 994 978 995 996 997 CONECT 995 994 CONECT 996 994 CONECT 997 994 CONECT 998 978 999 1000 CONECT 999 998 CONECT 1000 998 1001 1030 CONECT 1001 1000 1002 1010 1029 CONECT 1002 1001 1003 1004 1009 CONECT 1003 1002 1004 1007 1008 CONECT 1004 1002 1003 1005 1006 CONECT 1005 1004 CONECT 1006 1004 CONECT 1007 1003 CONECT 1008 1003 CONECT 1009 1002 CONECT 1010 1001 1011 1027 1028 CONECT 1011 1010 1012 1013 1014 CONECT 1012 1011 CONECT 1013 1011 CONECT 1014 1011 1015 1019 1023 CONECT 1015 1014 1016 1017 1018 CONECT 1016 1015 CONECT 1017 1015 CONECT 1018 1015 CONECT 1019 1014 1020 1021 1022 CONECT 1020 1019 CONECT 1021 1019 CONECT 1022 1019 CONECT 1023 1014 1024 1025 1026 CONECT 1024 1023 CONECT 1025 1023 CONECT 1026 1023 CONECT 1027 1010 CONECT 1028 1010 CONECT 1029 1001 CONECT 1030 976 1000 1031 1042 CONECT 1031 1030 1032 1037 CONECT 1032 1031 1033 1041 CONECT 1033 1032 1034 1040 CONECT 1034 1033 1035 1036 CONECT 1035 1034 CONECT 1036 1034 1037 1039 CONECT 1037 1031 1036 1038 CONECT 1038 1037 CONECT 1039 1036 CONECT 1040 1033 CONECT 1041 1032 CONECT 1042 1030 CONECT 1043 976 CONECT 1044 974 CONECT 1045 973 CONECT 1046 972 CONECT 1047 969 MASTER 0 0 0 0 0 0 0 0 1046 1 83 8 END
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Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
4odf
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase MDM2
Ligand Name
2U1
EC.Number
E.C.6.3.2
Resolution
2.2(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
3
H
3
6
Cl
2
N
2
O
6
S
Molecular Weight
659.620
Exact Mass
658.167
No. of atoms
80
No. of bonds
84
Polar Surface Area
122.25
LOGP Value
6.62 (
Computed with XLOGP3
)
7.74 (
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: 8
No. of Rings: 5
Canonical SMILES
Clc1cccc(c1)[C@H]1O[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/C33H36Cl2N2O6S/c1-32(2,3)44(41,42)19-27(20-8-9-20)37-28(21-10-13-24(34)14-11-21)29(22-6-5-7-25(35)16-22)43-33(4,31(37)40)17-26-15-12-23(18-36-26)30(38)39/h5-7,10-16,18,20,27-29H,8-9,17,19H2,1-4H3,(H,38,39)/t27-,28-,29-,33+/m1/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q00987
Entrez Gene ID
NCBI Entrez Gene ID:
4193
ASD
Information of known allosteric effects of PDB entries
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