Browse entries in the PDBbind-CN Database
HEADER 6CZI_COMPLEX COMPND 6CZI_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 109 SER ARG ALA ALA GLN LEU LEU PRO GLY THR TRP GLN VAL SEQRES 2 A 109 THR MET THR ASN GLU ASP GLY GLN THR SER GLN GLY GLN SEQRES 3 A 109 TRP HIS PHE GLN PRO ARG SER PRO TYR THR LEU ASP ILE SEQRES 4 A 109 VAL ALA GLN GLY THR ILE SER ASP GLY ARG PRO ILE THR SEQRES 5 A 109 GLY TYR GLY LYS ALA THR VAL LYS THR ASP ASP THR LEU SEQRES 6 A 109 HIS ALA ASN LEU THR TYR PRO SER LEU GLY ASN ILE LYS SEQRES 7 A 109 ALA GLN GLY GLN ILE THR TYR ASP SER PRO THR GLN PHE SEQRES 8 A 109 THR TRP ASN SER THR THR SER ASP GLY LYS LYS LEU THR SEQRES 9 A 109 GLY THR LEU GLN ARG HET UNN A 157 28 ATOM 1 N SER A 2 -19.752 -2.334 10.373 1.00 31.62 N ATOM 2 CA SER A 2 -19.696 -0.919 9.963 1.00 31.36 C ATOM 3 C SER A 2 -20.647 -0.583 8.809 1.00 30.70 C ATOM 4 O SER A 2 -20.525 -1.129 7.705 1.00 29.31 O ATOM 5 CB SER A 2 -18.284 -0.540 9.560 1.00 31.45 C ATOM 6 OG SER A 2 -18.275 0.721 8.916 1.00 30.71 O ATOM 7 HG SER A 2 -18.630 1.408 9.534 1.00 0.00 H ATOM 8 HN3 SER A 2 -19.492 -2.938 9.567 1.00 0.00 H ATOM 9 HN2 SER A 2 -20.717 -2.565 10.684 1.00 0.00 H ATOM 10 HN1 SER A 2 -19.086 -2.493 11.156 1.00 0.00 H ATOM 11 N ARG A 3 -21.609 0.302 9.089 1.00 31.02 N ATOM 12 CA ARG A 3 -22.578 0.694 8.069 1.00 31.00 C ATOM 13 C ARG A 3 -21.876 1.402 6.919 1.00 29.32 C ATOM 14 O ARG A 3 -22.188 1.169 5.745 1.00 28.11 O ATOM 15 CB ARG A 3 -23.663 1.592 8.676 1.00 31.85 C ATOM 16 H ARG A 3 -21.668 0.715 10.042 1.00 0.00 H ATOM 17 N ALA A 4 -20.905 2.256 7.239 1.00 29.86 N ATOM 18 CA ALA A 4 -20.163 2.949 6.193 1.00 28.80 C ATOM 19 C ALA A 4 -19.537 1.942 5.244 1.00 27.79 C ATOM 20 O ALA A 4 -19.806 1.960 4.041 1.00 27.86 O ATOM 21 CB ALA A 4 -19.103 3.867 6.809 1.00 29.19 C ATOM 22 H ALA A 4 -20.676 2.429 8.239 1.00 0.00 H ATOM 23 N ALA A 5 -18.741 1.015 5.785 1.00 28.60 N ATOM 24 CA ALA A 5 -18.120 -0.023 4.966 1.00 27.68 C ATOM 25 C ALA A 5 -19.153 -0.817 4.177 1.00 27.52 C ATOM 26 O ALA A 5 -18.877 -1.257 3.050 1.00 27.11 O ATOM 27 CB ALA A 5 -17.288 -0.958 5.843 1.00 28.87 C ATOM 28 H ALA A 5 -18.560 1.033 6.809 1.00 0.00 H ATOM 29 N GLN A 6 -20.331 -1.035 4.767 1.00 28.38 N ATOM 30 CA GLN A 6 -21.405 -1.821 4.154 1.00 29.12 C ATOM 31 C GLN A 6 -22.013 -1.143 2.918 1.00 28.37 C ATOM 32 O GLN A 6 -22.457 -1.827 1.987 1.00 26.86 O ATOM 33 CB GLN A 6 -22.482 -2.047 5.215 1.00 29.46 C ATOM 34 CG GLN A 6 -23.368 -3.222 5.001 1.00 29.97 C ATOM 35 CD GLN A 6 -24.404 -3.377 6.123 1.00 37.24 C ATOM 36 OE1 GLN A 6 -25.491 -3.912 5.892 1.00 39.83 O ATOM 37 NE2 GLN A 6 -24.070 -2.915 7.339 1.00 36.86 N ATOM 38 HE22 GLN A 6 -23.142 -2.470 7.489 1.00 0.00 H ATOM 39 HE21 GLN A 6 -24.739 -3.002 8.130 1.00 0.00 H ATOM 40 H GLN A 6 -20.494 -0.626 5.709 1.00 0.00 H ATOM 41 N LEU A 7 -22.031 0.183 2.888 1.00 25.82 N ATOM 42 CA LEU A 7 -22.607 0.942 1.785 1.00 27.02 C ATOM 43 C LEU A 7 -21.632 1.156 0.631 1.00 26.09 C ATOM 44 O LEU A 7 -22.070 1.311 -0.515 1.00 25.19 O ATOM 45 CB LEU A 7 -23.059 2.326 2.281 1.00 27.22 C ATOM 46 CG LEU A 7 -24.302 2.464 3.161 1.00 27.47 C ATOM 47 CD1 LEU A 7 -24.252 3.697 4.053 1.00 27.81 C ATOM 48 CD2 LEU A 7 -25.503 2.530 2.254 1.00 29.70 C ATOM 49 H LEU A 7 -21.616 0.704 3.687 1.00 0.00 H ATOM 50 N LEU A 8 -20.308 1.151 0.908 1.00 23.60 N ATOM 51 CA LEU A 8 -19.275 1.584 -0.028 1.00 23.39 C ATOM 52 C LEU A 8 -19.080 0.724 -1.284 1.00 24.12 C ATOM 53 O LEU A 8 -18.731 1.293 -2.327 1.00 23.58 O ATOM 54 CB LEU A 8 -17.962 1.703 0.738 1.00 24.37 C ATOM 55 CG LEU A 8 -17.853 3.046 1.466 1.00 24.31 C ATOM 56 CD1 LEU A 8 -16.649 3.099 2.377 1.00 24.73 C ATOM 57 CD2 LEU A 8 -17.733 4.113 0.402 1.00 23.67 C ATOM 58 H LEU A 8 -20.007 0.818 1.846 1.00 0.00 H ATOM 59 N PRO A 9 -19.321 -0.603 -1.257 1.00 24.43 N ATOM 60 CA PRO A 9 -19.060 -1.430 -2.451 1.00 23.17 C ATOM 61 C PRO A 9 -19.607 -0.798 -3.725 1.00 23.20 C ATOM 62 O PRO A 9 -20.718 -0.262 -3.741 1.00 20.47 O ATOM 63 CB PRO A 9 -19.791 -2.750 -2.141 1.00 23.81 C ATOM 64 CG PRO A 9 -19.773 -2.869 -0.679 1.00 24.72 C ATOM 65 CD PRO A 9 -19.916 -1.414 -0.169 1.00 24.21 C ATOM 66 N GLY A 10 -18.802 -0.850 -4.798 1.00 22.37 N ATOM 67 CA GLY A 10 -19.260 -0.402 -6.099 1.00 21.07 C ATOM 68 C GLY A 10 -18.746 0.971 -6.511 1.00 21.91 C ATOM 69 O GLY A 10 -17.681 1.400 -6.055 1.00 20.55 O ATOM 70 H GLY A 10 -17.835 -1.217 -4.695 1.00 0.00 H ATOM 71 N THR A 11 -19.489 1.664 -7.380 1.00 21.66 N ATOM 72 CA THR A 11 -19.016 2.890 -8.023 1.00 22.05 C ATOM 73 C THR A 11 -19.607 4.147 -7.389 1.00 21.42 C ATOM 74 O THR A 11 -20.810 4.230 -7.130 1.00 22.36 O ATOM 75 CB THR A 11 -19.343 2.876 -9.521 1.00 21.14 C ATOM 76 OG1 THR A 11 -18.599 1.834 -10.155 1.00 22.14 O ATOM 77 CG2 THR A 11 -18.975 4.222 -10.177 1.00 21.30 C ATOM 78 HG1 THR A 11 -17.631 1.997 -10.027 1.00 0.00 H ATOM 79 H THR A 11 -20.443 1.317 -7.608 1.00 0.00 H ATOM 80 N TRP A 12 -18.753 5.147 -7.208 1.00 23.48 N ATOM 81 CA TRP A 12 -19.103 6.462 -6.682 1.00 23.02 C ATOM 82 C TRP A 12 -18.517 7.497 -7.615 1.00 22.20 C ATOM 83 O TRP A 12 -17.406 7.314 -8.120 1.00 21.43 O ATOM 84 CB TRP A 12 -18.532 6.683 -5.264 1.00 22.81 C ATOM 85 CG TRP A 12 -19.070 5.723 -4.317 1.00 23.00 C ATOM 86 CD1 TRP A 12 -18.624 4.456 -4.097 1.00 22.65 C ATOM 87 CD2 TRP A 12 -20.185 5.923 -3.451 1.00 24.61 C ATOM 88 NE1 TRP A 12 -19.400 3.848 -3.148 1.00 23.87 N ATOM 89 CE2 TRP A 12 -20.370 4.724 -2.734 1.00 24.17 C ATOM 90 CE3 TRP A 12 -21.049 7.005 -3.208 1.00 25.01 C ATOM 91 CZ2 TRP A 12 -21.383 4.568 -1.778 1.00 24.63 C ATOM 92 CZ3 TRP A 12 -22.063 6.849 -2.266 1.00 25.41 C ATOM 93 CH2 TRP A 12 -22.216 5.637 -1.560 1.00 25.47 C ATOM 94 HE1 TRP A 12 -19.274 2.877 -2.797 1.00 0.00 H ATOM 95 H TRP A 12 -17.758 4.980 -7.461 1.00 0.00 H ATOM 96 N GLN A 13 -19.255 8.576 -7.848 1.00 22.11 N ATOM 97 CA GLN A 13 -18.719 9.706 -8.593 1.00 22.62 C ATOM 98 C GLN A 13 -17.964 10.613 -7.625 1.00 23.50 C ATOM 99 O GLN A 13 -18.502 11.032 -6.593 1.00 23.20 O ATOM 100 CB GLN A 13 -19.827 10.468 -9.314 1.00 23.34 C ATOM 101 CG GLN A 13 -20.724 9.596 -10.238 1.00 23.07 C ATOM 102 CD GLN A 13 -19.955 8.805 -11.287 1.00 23.12 C ATOM 103 OE1 GLN A 13 -19.104 9.341 -11.988 1.00 27.99 O ATOM 104 NE2 GLN A 13 -20.311 7.555 -11.451 1.00 22.48 N ATOM 105 HE22 GLN A 13 -21.037 7.136 -10.836 1.00 0.00 H ATOM 106 HE21 GLN A 13 -19.867 6.982 -12.197 1.00 0.00 H ATOM 107 H GLN A 13 -20.232 8.614 -7.493 1.00 0.00 H ATOM 108 N VAL A 14 -16.715 10.898 -7.957 1.00 22.54 N ATOM 109 CA VAL A 14 -15.803 11.607 -7.085 1.00 21.78 C ATOM 110 C VAL A 14 -15.542 12.970 -7.703 1.00 24.20 C ATOM 111 O VAL A 14 -15.322 13.081 -8.916 1.00 21.83 O ATOM 112 CB VAL A 14 -14.491 10.832 -6.869 1.00 22.24 C ATOM 113 CG1 VAL A 14 -13.553 11.607 -5.934 1.00 22.31 C ATOM 114 CG2 VAL A 14 -14.775 9.443 -6.270 1.00 22.09 C ATOM 115 H VAL A 14 -16.372 10.597 -8.891 1.00 0.00 H ATOM 116 N THR A 15 -15.656 14.010 -6.872 1.00 24.55 N ATOM 117 CA THR A 15 -15.252 15.369 -7.184 1.00 24.56 C ATOM 118 C THR A 15 -14.332 15.845 -6.082 1.00 24.58 C ATOM 119 O THR A 15 -14.584 15.576 -4.905 1.00 24.86 O ATOM 120 CB THR A 15 -16.439 16.305 -7.277 1.00 25.22 C ATOM 121 OG1 THR A 15 -17.390 15.761 -8.189 1.00 24.44 O ATOM 122 CG2 THR A 15 -15.977 17.647 -7.767 1.00 26.13 C ATOM 123 HG1 THR A 15 -17.688 14.875 -7.864 1.00 0.00 H ATOM 124 H THR A 15 -16.064 13.833 -5.932 1.00 0.00 H ATOM 125 N MET A 16 -13.250 16.511 -6.461 1.00 24.50 N ATOM 126 CA MET A 16 -12.304 17.009 -5.484 1.00 24.57 C ATOM 127 C MET A 16 -11.876 18.423 -5.863 1.00 26.77 C ATOM 128 O MET A 16 -12.005 18.849 -7.016 1.00 25.43 O ATOM 129 CB MET A 16 -11.093 16.081 -5.367 1.00 25.52 C ATOM 130 CG MET A 16 -11.398 14.593 -4.964 1.00 22.80 C ATOM 131 SD MET A 16 -9.847 13.806 -4.522 1.00 21.81 S ATOM 132 CE MET A 16 -10.303 12.052 -4.334 1.00 20.83 C ATOM 133 H MET A 16 -13.078 16.678 -7.473 1.00 0.00 H ATOM 134 N THR A 17 -11.405 19.160 -4.854 1.00 25.88 N ATOM 135 CA THR A 17 -10.621 20.371 -5.032 1.00 26.19 C ATOM 136 C THR A 17 -9.348 20.237 -4.216 1.00 26.43 C ATOM 137 O THR A 17 -9.316 19.543 -3.197 1.00 25.59 O ATOM 138 CB THR A 17 -11.369 21.671 -4.614 1.00 27.18 C ATOM 139 OG1 THR A 17 -11.770 21.589 -3.240 1.00 30.27 O ATOM 140 CG2 THR A 17 -12.582 21.935 -5.508 1.00 27.71 C ATOM 141 HG1 THR A 17 -10.969 21.477 -2.670 1.00 0.00 H ATOM 142 H THR A 17 -11.611 18.849 -3.883 1.00 0.00 H ATOM 143 N ASN A 18 -8.276 20.835 -4.722 1.00 26.93 N ATOM 144 CA ASN A 18 -6.985 20.801 -4.048 1.00 27.71 C ATOM 145 C ASN A 18 -6.542 22.215 -3.666 1.00 27.77 C ATOM 146 O ASN A 18 -7.218 23.209 -3.959 1.00 27.04 O ATOM 147 CB ASN A 18 -5.931 20.086 -4.907 1.00 26.36 C ATOM 148 CG ASN A 18 -5.620 20.801 -6.195 1.00 26.86 C ATOM 149 OD1 ASN A 18 -5.748 22.037 -6.306 1.00 25.83 O ATOM 150 ND2 ASN A 18 -5.151 20.031 -7.181 1.00 25.76 N ATOM 151 HD22 ASN A 18 -5.062 19.004 -7.042 1.00 0.00 H ATOM 152 HD21 ASN A 18 -4.875 20.458 -8.088 1.00 0.00 H ATOM 153 H ASN A 18 -8.360 21.342 -5.626 1.00 0.00 H ATOM 154 N GLU A 19 -5.349 22.278 -3.067 1.00 28.01 N ATOM 155 CA GLU A 19 -4.792 23.522 -2.552 1.00 28.98 C ATOM 156 C GLU A 19 -4.476 24.494 -3.676 1.00 28.98 C ATOM 157 O GLU A 19 -4.518 25.710 -3.473 1.00 30.12 O ATOM 158 CB GLU A 19 -3.514 23.227 -1.765 1.00 31.25 C ATOM 159 CG GLU A 19 -3.479 23.736 -0.336 1.00 33.60 C ATOM 160 CD GLU A 19 -2.455 22.975 0.498 1.00 32.78 C ATOM 161 OE1 GLU A 19 -2.802 22.448 1.565 1.00 32.99 O ATOM 162 OE2 GLU A 19 -1.306 22.849 0.052 1.00 35.86 O ATOM 163 H GLU A 19 -4.796 21.403 -2.964 1.00 0.00 H ATOM 164 N ASP A 20 -4.158 23.989 -4.860 1.00 28.25 N ATOM 165 CA ASP A 20 -3.808 24.865 -5.959 1.00 28.63 C ATOM 166 C ASP A 20 -5.036 25.363 -6.719 1.00 26.95 C ATOM 167 O ASP A 20 -4.912 25.781 -7.873 1.00 26.02 O ATOM 168 CB ASP A 20 -2.818 24.157 -6.893 1.00 29.12 C ATOM 169 CG ASP A 20 -1.539 23.702 -6.164 1.00 33.21 C ATOM 170 OD1 ASP A 20 -1.057 24.425 -5.259 1.00 32.57 O ATOM 171 OD2 ASP A 20 -1.001 22.621 -6.499 1.00 32.27 O ATOM 172 H ASP A 20 -4.160 22.959 -5.000 1.00 0.00 H ATOM 173 N GLY A 21 -6.215 25.348 -6.097 1.00 25.99 N ATOM 174 CA GLY A 21 -7.378 25.862 -6.796 1.00 25.99 C ATOM 175 C GLY A 21 -7.818 25.086 -8.020 1.00 25.99 C ATOM 176 O GLY A 21 -8.445 25.659 -8.922 1.00 24.39 O ATOM 177 H GLY A 21 -6.300 24.975 -5.130 1.00 0.00 H ATOM 178 N GLN A 22 -7.492 23.801 -8.091 1.00 25.79 N ATOM 179 CA GLN A 22 -7.944 22.930 -9.161 1.00 25.41 C ATOM 180 C GLN A 22 -9.078 22.038 -8.681 1.00 25.45 C ATOM 181 O GLN A 22 -9.243 21.772 -7.492 1.00 25.90 O ATOM 182 CB GLN A 22 -6.795 22.056 -9.673 1.00 25.11 C ATOM 183 CG GLN A 22 -5.588 22.834 -10.130 1.00 26.01 C ATOM 184 CD GLN A 22 -4.339 21.982 -10.269 1.00 25.08 C ATOM 185 OE1 GLN A 22 -4.113 21.061 -9.499 1.00 25.41 O ATOM 186 NE2 GLN A 22 -3.517 22.306 -11.245 1.00 25.25 N ATOM 187 HE22 GLN A 22 -3.748 23.098 -11.878 1.00 0.00 H ATOM 188 HE21 GLN A 22 -2.636 21.770 -11.383 1.00 0.00 H ATOM 189 H GLN A 22 -6.886 23.400 -7.347 1.00 0.00 H ATOM 190 N THR A 23 -9.832 21.537 -9.636 1.00 25.02 N ATOM 191 CA THR A 23 -10.836 20.543 -9.358 1.00 23.48 C ATOM 192 C THR A 23 -10.578 19.305 -10.198 1.00 23.94 C ATOM 193 O THR A 23 -9.896 19.347 -11.223 1.00 24.06 O ATOM 194 CB THR A 23 -12.227 21.068 -9.639 1.00 24.76 C ATOM 195 OG1 THR A 23 -12.308 21.410 -11.018 1.00 23.51 O ATOM 196 CG2 THR A 23 -12.526 22.262 -8.770 1.00 26.52 C ATOM 197 HG1 THR A 23 -12.132 20.605 -11.567 1.00 0.00 H ATOM 198 H THR A 23 -9.700 21.866 -10.614 1.00 0.00 H ATOM 199 N SER A 24 -11.146 18.199 -9.746 1.00 23.18 N ATOM 200 CA SER A 24 -11.045 16.934 -10.447 1.00 23.67 C ATOM 201 C SER A 24 -12.418 16.286 -10.434 1.00 22.66 C ATOM 202 O SER A 24 -13.228 16.521 -9.535 1.00 23.33 O ATOM 203 CB SER A 24 -9.989 16.013 -9.817 1.00 22.35 C ATOM 204 OG SER A 24 -10.343 15.694 -8.491 1.00 22.00 O ATOM 205 HG SER A 24 -9.653 15.101 -8.100 1.00 0.00 H ATOM 206 H SER A 24 -11.684 18.238 -8.857 1.00 0.00 H ATOM 207 N GLN A 25 -12.683 15.506 -11.463 1.00 21.72 N ATOM 208 CA GLN A 25 -13.930 14.778 -11.618 1.00 22.30 C ATOM 209 C GLN A 25 -13.577 13.349 -12.006 1.00 21.91 C ATOM 210 O GLN A 25 -12.606 13.135 -12.727 1.00 22.15 O ATOM 211 CB GLN A 25 -14.805 15.463 -12.680 1.00 22.50 C ATOM 212 CG GLN A 25 -16.285 15.153 -12.585 1.00 27.17 C ATOM 213 H GLN A 25 -11.960 15.407 -12.204 1.00 0.00 H ATOM 214 N GLY A 26 -14.307 12.365 -11.482 1.00 22.99 N ATOM 215 CA GLY A 26 -13.964 10.985 -11.785 1.00 21.07 C ATOM 216 C GLY A 26 -14.750 9.995 -10.955 1.00 20.81 C ATOM 217 O GLY A 26 -15.866 10.274 -10.518 1.00 21.52 O ATOM 218 H GLY A 26 -15.114 12.582 -10.863 1.00 0.00 H ATOM 219 N GLN A 27 -14.163 8.817 -10.774 1.00 20.80 N ATOM 220 CA GLN A 27 -14.823 7.744 -10.045 1.00 21.86 C ATOM 221 C GLN A 27 -13.841 7.052 -9.117 1.00 20.76 C ATOM 222 O GLN A 27 -12.635 6.987 -9.370 1.00 19.74 O ATOM 223 CB GLN A 27 -15.430 6.652 -10.971 1.00 21.49 C ATOM 224 CG GLN A 27 -16.522 7.093 -11.916 1.00 19.80 C ATOM 225 CD GLN A 27 -15.989 7.855 -13.119 1.00 22.13 C ATOM 226 OE1 GLN A 27 -14.851 7.630 -13.596 1.00 20.87 O ATOM 227 NE2 GLN A 27 -16.795 8.799 -13.596 1.00 20.42 N ATOM 228 HE22 GLN A 27 -17.731 8.949 -13.168 1.00 0.00 H ATOM 229 HE21 GLN A 27 -16.490 9.387 -14.398 1.00 0.00 H ATOM 230 H GLN A 27 -13.211 8.658 -11.162 1.00 0.00 H ATOM 231 N TRP A 28 -14.416 6.442 -8.092 1.00 20.89 N ATOM 232 CA TRP A 28 -13.754 5.511 -7.196 1.00 20.31 C ATOM 233 C TRP A 28 -14.591 4.242 -7.253 1.00 20.14 C ATOM 234 O TRP A 28 -15.828 4.298 -7.183 1.00 20.49 O ATOM 235 CB TRP A 28 -13.686 6.033 -5.741 1.00 20.17 C ATOM 236 CG TRP A 28 -12.484 6.877 -5.402 1.00 19.87 C ATOM 237 CD1 TRP A 28 -11.608 7.434 -6.280 1.00 19.44 C ATOM 238 CD2 TRP A 28 -12.084 7.330 -4.100 1.00 20.72 C ATOM 239 NE1 TRP A 28 -10.665 8.159 -5.617 1.00 19.13 N ATOM 240 CE2 TRP A 28 -10.932 8.125 -4.276 1.00 19.71 C ATOM 241 CE3 TRP A 28 -12.586 7.145 -2.804 1.00 20.89 C ATOM 242 CZ2 TRP A 28 -10.260 8.716 -3.208 1.00 21.07 C ATOM 243 CZ3 TRP A 28 -11.911 7.742 -1.737 1.00 21.90 C ATOM 244 CH2 TRP A 28 -10.765 8.515 -1.947 1.00 22.03 C ATOM 245 HE1 TRP A 28 -9.868 8.659 -6.060 1.00 0.00 H ATOM 246 H TRP A 28 -15.420 6.646 -7.915 1.00 0.00 H ATOM 247 N HIS A 29 -13.939 3.115 -7.422 1.00 18.76 N ATOM 248 CA HIS A 29 -14.621 1.831 -7.439 1.00 20.76 C ATOM 249 C HIS A 29 -14.111 1.014 -6.262 1.00 20.27 C ATOM 250 O HIS A 29 -12.893 0.853 -6.104 1.00 20.43 O ATOM 251 CB HIS A 29 -14.402 1.101 -8.765 1.00 20.58 C ATOM 252 CG HIS A 29 -14.674 1.941 -9.978 1.00 19.93 C ATOM 253 ND1 HIS A 29 -15.943 2.173 -10.455 1.00 20.26 N ATOM 254 CD2 HIS A 29 -13.833 2.571 -10.832 1.00 19.64 C ATOM 255 CE1 HIS A 29 -15.876 2.930 -11.534 1.00 20.72 C ATOM 256 NE2 HIS A 29 -14.606 3.178 -11.788 1.00 21.11 N ATOM 257 H HIS A 29 -12.907 3.141 -7.547 1.00 0.00 H ATOM 258 N PHE A 30 -15.036 0.544 -5.426 1.00 19.22 N ATOM 259 CA PHE A 30 -14.721 -0.176 -4.194 1.00 20.87 C ATOM 260 C PHE A 30 -15.001 -1.667 -4.349 1.00 23.47 C ATOM 261 O PHE A 30 -16.045 -2.058 -4.875 1.00 22.01 O ATOM 262 CB PHE A 30 -15.533 0.322 -2.988 1.00 21.90 C ATOM 263 CG PHE A 30 -15.090 1.635 -2.438 1.00 21.93 C ATOM 264 CD1 PHE A 30 -15.452 2.824 -3.050 1.00 20.82 C ATOM 265 CD2 PHE A 30 -14.316 1.682 -1.291 1.00 22.13 C ATOM 266 CE1 PHE A 30 -15.038 4.054 -2.533 1.00 21.80 C ATOM 267 CE2 PHE A 30 -13.909 2.893 -0.761 1.00 21.78 C ATOM 268 CZ PHE A 30 -14.272 4.085 -1.387 1.00 21.31 C ATOM 269 H PHE A 30 -16.037 0.698 -5.663 1.00 0.00 H ATOM 270 N GLN A 31 -14.094 -2.477 -3.815 1.00 23.62 N ATOM 271 CA GLN A 31 -14.220 -3.930 -3.759 1.00 24.41 C ATOM 272 C GLN A 31 -13.987 -4.411 -2.333 1.00 24.74 C ATOM 273 O GLN A 31 -12.844 -4.333 -1.843 1.00 26.26 O ATOM 274 CB GLN A 31 -13.185 -4.562 -4.686 1.00 25.52 C ATOM 275 CG GLN A 31 -12.979 -6.063 -4.465 1.00 26.17 C ATOM 276 CD GLN A 31 -13.952 -6.882 -5.270 1.00 28.92 C ATOM 277 OE1 GLN A 31 -13.997 -6.762 -6.506 1.00 37.25 O ATOM 278 NE2 GLN A 31 -14.765 -7.679 -4.594 1.00 32.57 N ATOM 279 HE22 GLN A 31 -14.687 -7.744 -3.559 1.00 0.00 H ATOM 280 HE21 GLN A 31 -15.481 -8.240 -5.098 1.00 0.00 H ATOM 281 H GLN A 31 -13.238 -2.048 -3.410 1.00 0.00 H ATOM 282 N PRO A 32 -14.998 -4.929 -1.635 1.00 27.01 N ATOM 283 CA PRO A 32 -14.754 -5.401 -0.265 1.00 27.77 C ATOM 284 C PRO A 32 -13.716 -6.508 -0.282 1.00 27.20 C ATOM 285 O PRO A 32 -13.649 -7.294 -1.221 1.00 27.57 O ATOM 286 CB PRO A 32 -16.130 -5.909 0.193 1.00 28.56 C ATOM 287 CG PRO A 32 -16.839 -6.233 -1.056 1.00 28.18 C ATOM 288 CD PRO A 32 -16.354 -5.273 -2.103 1.00 27.08 C ATOM 289 N ARG A 33 -12.850 -6.515 0.731 1.00 27.63 N ATOM 290 CA ARG A 33 -11.850 -7.562 0.886 1.00 28.72 C ATOM 291 C ARG A 33 -11.995 -8.338 2.174 1.00 29.87 C ATOM 292 O ARG A 33 -11.489 -9.464 2.258 1.00 30.42 O ATOM 293 CB ARG A 33 -10.427 -6.988 0.858 1.00 27.18 C ATOM 294 CG ARG A 33 -10.034 -6.456 -0.480 1.00 26.90 C ATOM 295 CD ARG A 33 -10.000 -7.563 -1.502 1.00 25.88 C ATOM 296 NE ARG A 33 -9.723 -6.969 -2.789 1.00 26.65 N ATOM 297 CZ ARG A 33 -10.017 -7.513 -3.961 1.00 26.05 C ATOM 298 NH1 ARG A 33 -10.605 -8.699 -4.015 1.00 25.47 N ATOM 299 NH2 ARG A 33 -9.698 -6.852 -5.072 1.00 25.15 N ATOM 300 HE ARG A 33 -9.255 -6.040 -2.797 1.00 0.00 H ATOM 301 HH12 ARG A 33 -10.835 -9.124 -4.936 1.00 0.00 H ATOM 302 HH11 ARG A 33 -10.837 -9.205 -3.136 1.00 0.00 H ATOM 303 HH22 ARG A 33 -9.920 -7.261 -6.002 1.00 0.00 H ATOM 304 HH21 ARG A 33 -9.227 -5.927 -5.010 1.00 0.00 H ATOM 305 H ARG A 33 -12.890 -5.749 1.433 1.00 0.00 H ATOM 306 N SER A 34 -12.646 -7.770 3.171 1.00 30.25 N ATOM 307 CA SER A 34 -12.836 -8.406 4.458 1.00 31.96 C ATOM 308 C SER A 34 -13.845 -7.550 5.210 1.00 32.36 C ATOM 309 O SER A 34 -14.382 -6.591 4.642 1.00 31.46 O ATOM 310 CB SER A 34 -11.519 -8.525 5.213 1.00 32.10 C ATOM 311 OG SER A 34 -11.178 -7.283 5.804 1.00 31.68 O ATOM 312 HG SER A 34 -10.321 -7.375 6.291 1.00 0.00 H ATOM 313 H SER A 34 -13.042 -6.819 3.026 1.00 0.00 H ATOM 314 N PRO A 35 -14.195 -7.902 6.449 1.00 37.13 N ATOM 315 CA PRO A 35 -15.190 -7.099 7.179 1.00 35.86 C ATOM 316 C PRO A 35 -14.711 -5.703 7.497 1.00 34.16 C ATOM 317 O PRO A 35 -15.536 -4.848 7.831 1.00 34.47 O ATOM 318 CB PRO A 35 -15.418 -7.904 8.469 1.00 36.48 C ATOM 319 CG PRO A 35 -14.959 -9.291 8.133 1.00 36.67 C ATOM 320 CD PRO A 35 -13.799 -9.102 7.207 1.00 34.61 C ATOM 321 N TYR A 36 -13.424 -5.429 7.351 1.00 33.47 N ATOM 322 CA TYR A 36 -12.860 -4.149 7.751 1.00 33.22 C ATOM 323 C TYR A 36 -12.186 -3.413 6.604 1.00 30.27 C ATOM 324 O TYR A 36 -11.677 -2.306 6.808 1.00 28.41 O ATOM 325 CB TYR A 36 -11.853 -4.362 8.893 1.00 34.32 C ATOM 326 CG TYR A 36 -12.305 -5.398 9.878 1.00 36.39 C ATOM 327 CD1 TYR A 36 -13.209 -5.072 10.887 1.00 37.23 C ATOM 328 CD2 TYR A 36 -11.864 -6.719 9.778 1.00 37.44 C ATOM 329 CE1 TYR A 36 -13.652 -6.017 11.791 1.00 40.27 C ATOM 330 CE2 TYR A 36 -12.306 -7.696 10.677 1.00 39.71 C ATOM 331 CZ TYR A 36 -13.206 -7.340 11.687 1.00 44.85 C ATOM 332 OH TYR A 36 -13.655 -8.292 12.597 1.00 43.47 O ATOM 333 HH TYR A 36 -14.281 -7.867 13.236 1.00 0.00 H ATOM 334 H TYR A 36 -12.798 -6.150 6.938 1.00 0.00 H ATOM 335 N THR A 37 -12.196 -3.973 5.401 1.00 30.26 N ATOM 336 CA THR A 37 -11.309 -3.496 4.359 1.00 27.87 C ATOM 337 C THR A 37 -11.967 -3.539 2.986 1.00 26.36 C ATOM 338 O THR A 37 -12.736 -4.447 2.683 1.00 27.40 O ATOM 339 CB THR A 37 -10.035 -4.355 4.438 1.00 28.30 C ATOM 340 OG1 THR A 37 -8.983 -3.611 5.076 1.00 27.07 O ATOM 341 CG2 THR A 37 -9.598 -4.910 3.093 1.00 28.35 C ATOM 342 HG1 THR A 37 -8.167 -4.170 5.123 1.00 0.00 H ATOM 343 H THR A 37 -12.846 -4.761 5.204 1.00 0.00 H ATOM 344 N LEU A 38 -11.663 -2.545 2.157 1.00 27.05 N ATOM 345 CA LEU A 38 -12.100 -2.511 0.768 1.00 25.94 C ATOM 346 C LEU A 38 -10.965 -1.960 -0.079 1.00 24.21 C ATOM 347 O LEU A 38 -10.263 -1.048 0.350 1.00 24.55 O ATOM 348 CB LEU A 38 -13.334 -1.641 0.577 1.00 24.29 C ATOM 349 CG LEU A 38 -14.561 -1.914 1.447 1.00 25.87 C ATOM 350 CD1 LEU A 38 -14.573 -1.024 2.676 1.00 25.79 C ATOM 351 CD2 LEU A 38 -15.817 -1.712 0.632 1.00 25.15 C ATOM 352 H LEU A 38 -11.088 -1.757 2.516 1.00 0.00 H ATOM 353 N ASP A 39 -10.795 -2.506 -1.284 1.00 23.75 N ATOM 354 CA ASP A 39 -9.831 -1.979 -2.244 1.00 23.64 C ATOM 355 C ASP A 39 -10.510 -0.936 -3.119 1.00 22.77 C ATOM 356 O ASP A 39 -11.704 -1.029 -3.396 1.00 21.66 O ATOM 357 CB ASP A 39 -9.247 -3.089 -3.119 1.00 22.97 C ATOM 358 CG ASP A 39 -8.220 -3.957 -2.386 1.00 25.47 C ATOM 359 OD1 ASP A 39 -7.693 -3.512 -1.329 1.00 24.35 O ATOM 360 OD2 ASP A 39 -7.939 -5.087 -2.884 1.00 24.77 O ATOM 361 H ASP A 39 -11.368 -3.333 -1.547 1.00 0.00 H ATOM 362 N ILE A 40 -9.729 0.036 -3.576 1.00 22.10 N ATOM 363 CA ILE A 40 -10.191 1.147 -4.404 1.00 20.35 C ATOM 364 C ILE A 40 -9.386 1.204 -5.690 1.00 20.98 C ATOM 365 O ILE A 40 -8.154 1.079 -5.662 1.00 22.10 O ATOM 366 CB ILE A 40 -10.038 2.506 -3.694 1.00 20.67 C ATOM 367 CG1 ILE A 40 -10.728 2.513 -2.335 1.00 21.57 C ATOM 368 CG2 ILE A 40 -10.501 3.625 -4.638 1.00 20.68 C ATOM 369 CD1 ILE A 40 -10.440 3.740 -1.502 1.00 21.55 C ATOM 370 H ILE A 40 -8.720 0.004 -3.327 1.00 0.00 H ATOM 371 N VAL A 41 -10.073 1.464 -6.805 1.00 20.06 N ATOM 372 CA VAL A 41 -9.436 1.917 -8.040 1.00 21.18 C ATOM 373 C VAL A 41 -10.009 3.278 -8.421 1.00 19.58 C ATOM 374 O VAL A 41 -11.220 3.496 -8.355 1.00 19.30 O ATOM 375 CB VAL A 41 -9.580 0.911 -9.208 1.00 21.16 C ATOM 376 CG1 VAL A 41 -8.608 -0.272 -8.998 1.00 20.61 C ATOM 377 CG2 VAL A 41 -11.037 0.447 -9.401 1.00 19.13 C ATOM 378 H VAL A 41 -11.105 1.339 -6.794 1.00 0.00 H ATOM 379 N ALA A 42 -9.125 4.186 -8.831 1.00 19.88 N ATOM 380 CA ALA A 42 -9.433 5.598 -9.011 1.00 20.46 C ATOM 381 C ALA A 42 -9.168 6.019 -10.454 1.00 20.66 C ATOM 382 O ALA A 42 -8.159 5.642 -11.056 1.00 20.71 O ATOM 383 CB ALA A 42 -8.602 6.454 -8.046 1.00 20.46 C ATOM 384 H ALA A 42 -8.156 3.867 -9.035 1.00 0.00 H ATOM 385 N GLN A 43 -10.098 6.762 -11.020 1.00 20.40 N ATOM 386 CA GLN A 43 -9.963 7.188 -12.405 1.00 21.92 C ATOM 387 C GLN A 43 -10.635 8.554 -12.543 1.00 21.38 C ATOM 388 O GLN A 43 -11.707 8.770 -11.967 1.00 20.02 O ATOM 389 CB GLN A 43 -10.586 6.131 -13.325 1.00 20.69 C ATOM 390 CG GLN A 43 -10.297 6.246 -14.790 1.00 21.77 C ATOM 391 CD GLN A 43 -10.709 4.984 -15.566 1.00 23.03 C ATOM 392 OE1 GLN A 43 -9.882 4.378 -16.269 1.00 22.83 O ATOM 393 NE2 GLN A 43 -11.996 4.597 -15.458 1.00 20.99 N ATOM 394 HE22 GLN A 43 -12.652 5.136 -14.857 1.00 0.00 H ATOM 395 HE21 GLN A 43 -12.332 3.760 -15.975 1.00 0.00 H ATOM 396 H GLN A 43 -10.935 7.046 -10.472 1.00 0.00 H ATOM 397 N GLY A 44 -10.003 9.472 -13.277 1.00 21.15 N ATOM 398 CA GLY A 44 -10.591 10.792 -13.467 1.00 20.68 C ATOM 399 C GLY A 44 -9.639 11.742 -14.177 1.00 22.18 C ATOM 400 O GLY A 44 -8.660 11.313 -14.788 1.00 23.65 O ATOM 401 H GLY A 44 -9.088 9.245 -13.715 1.00 0.00 H ATOM 402 N THR A 45 -9.928 13.041 -14.059 1.00 20.89 N ATOM 403 CA THR A 45 -9.148 14.082 -14.711 1.00 22.98 C ATOM 404 C THR A 45 -9.083 15.305 -13.812 1.00 22.88 C ATOM 405 O THR A 45 -10.091 15.725 -13.242 1.00 23.04 O ATOM 406 CB THR A 45 -9.758 14.501 -16.067 1.00 23.03 C ATOM 407 OG1 THR A 45 -10.096 13.345 -16.822 1.00 22.78 O ATOM 408 CG2 THR A 45 -8.770 15.338 -16.896 1.00 23.18 C ATOM 409 HG1 THR A 45 -10.486 13.621 -17.689 1.00 0.00 H ATOM 410 H THR A 45 -10.744 13.320 -13.477 1.00 0.00 H ATOM 411 N ILE A 46 -7.953 15.896 -13.750 1.00 22.95 N ATOM 412 CA ILE A 46 -7.809 17.145 -13.020 1.00 22.97 C ATOM 413 C ILE A 46 -8.026 18.292 -14.000 1.00 23.75 C ATOM 414 O ILE A 46 -7.778 18.151 -15.202 1.00 22.41 O ATOM 415 CB ILE A 46 -6.436 17.196 -12.324 1.00 23.62 C ATOM 416 CG1 ILE A 46 -6.257 15.949 -11.451 1.00 22.63 C ATOM 417 CG2 ILE A 46 -6.305 18.446 -11.461 1.00 23.44 C ATOM 418 CD1 ILE A 46 -4.977 15.938 -10.682 1.00 22.76 C ATOM 419 H ILE A 46 -7.127 15.480 -14.226 1.00 0.00 H ATOM 420 N SER A 47 -8.533 19.424 -13.483 1.00 24.35 N ATOM 421 CA SER A 47 -8.928 20.574 -14.305 1.00 23.98 C ATOM 422 C SER A 47 -7.794 21.162 -15.146 1.00 24.57 C ATOM 423 O SER A 47 -8.067 21.890 -16.098 1.00 24.68 O ATOM 424 CB SER A 47 -9.553 21.662 -13.418 1.00 23.74 C ATOM 425 OG SER A 47 -8.687 22.146 -12.407 1.00 22.49 O ATOM 426 HG SER A 47 -8.424 21.398 -11.813 1.00 0.00 H ATOM 427 H SER A 47 -8.651 19.488 -12.452 1.00 0.00 H ATOM 428 N ASP A 48 -6.542 20.862 -14.838 1.00 23.92 N ATOM 429 CA ASP A 48 -5.425 21.245 -15.693 1.00 24.80 C ATOM 430 C ASP A 48 -5.140 20.218 -16.789 1.00 24.72 C ATOM 431 O ASP A 48 -4.134 20.349 -17.487 1.00 23.77 O ATOM 432 CB ASP A 48 -4.169 21.457 -14.837 1.00 25.14 C ATOM 433 CG ASP A 48 -3.676 20.156 -14.190 1.00 24.37 C ATOM 434 OD1 ASP A 48 -2.631 20.211 -13.514 1.00 23.92 O ATOM 435 OD2 ASP A 48 -4.341 19.094 -14.351 1.00 23.53 O ATOM 436 H ASP A 48 -6.350 20.338 -13.961 1.00 0.00 H ATOM 437 N GLY A 49 -5.969 19.171 -16.922 1.00 24.45 N ATOM 438 CA GLY A 49 -5.794 18.161 -17.952 1.00 24.23 C ATOM 439 C GLY A 49 -5.048 16.907 -17.516 1.00 23.84 C ATOM 440 O GLY A 49 -4.985 15.948 -18.288 1.00 24.24 O ATOM 441 H GLY A 49 -6.768 19.079 -16.262 1.00 0.00 H ATOM 442 N ARG A 50 -4.459 16.888 -16.334 1.00 23.40 N ATOM 443 CA ARG A 50 -3.754 15.694 -15.908 1.00 23.80 C ATOM 444 C ARG A 50 -4.749 14.549 -15.728 1.00 23.24 C ATOM 445 O ARG A 50 -5.777 14.718 -15.058 1.00 22.25 O ATOM 446 CB ARG A 50 -2.964 15.940 -14.607 1.00 22.57 C ATOM 447 CG ARG A 50 -1.601 16.585 -14.866 1.00 24.14 C ATOM 448 CD ARG A 50 -0.790 16.844 -13.600 1.00 23.83 C ATOM 449 NE ARG A 50 -1.528 17.721 -12.716 1.00 23.42 N ATOM 450 CZ ARG A 50 -1.514 17.631 -11.396 1.00 23.88 C ATOM 451 NH1 ARG A 50 -0.777 16.709 -10.817 1.00 23.96 N ATOM 452 NH2 ARG A 50 -2.252 18.456 -10.657 1.00 24.50 N ATOM 453 HE ARG A 50 -2.107 18.470 -13.146 1.00 0.00 H ATOM 454 HH12 ARG A 50 -0.761 16.632 -9.780 1.00 0.00 H ATOM 455 HH11 ARG A 50 -0.210 16.057 -11.396 1.00 0.00 H ATOM 456 HH22 ARG A 50 -2.236 18.380 -9.620 1.00 0.00 H ATOM 457 HH21 ARG A 50 -2.844 19.177 -11.117 1.00 0.00 H ATOM 458 H ARG A 50 -4.500 17.722 -15.714 1.00 0.00 H ATOM 459 N PRO A 51 -4.501 13.390 -16.334 1.00 23.97 N ATOM 460 CA PRO A 51 -5.348 12.220 -16.078 1.00 22.80 C ATOM 461 C PRO A 51 -5.022 11.593 -14.726 1.00 22.94 C ATOM 462 O PRO A 51 -3.878 11.585 -14.274 1.00 21.54 O ATOM 463 CB PRO A 51 -4.997 11.278 -17.236 1.00 23.06 C ATOM 464 CG PRO A 51 -3.531 11.596 -17.528 1.00 23.22 C ATOM 465 CD PRO A 51 -3.420 13.105 -17.307 1.00 23.19 C ATOM 466 N ILE A 52 -6.057 11.062 -14.080 1.00 22.24 N ATOM 467 CA ILE A 52 -5.928 10.393 -12.792 1.00 21.87 C ATOM 468 C ILE A 52 -6.101 8.889 -12.980 1.00 22.31 C ATOM 469 O ILE A 52 -7.129 8.436 -13.488 1.00 21.76 O ATOM 470 CB ILE A 52 -6.947 10.903 -11.774 1.00 21.57 C ATOM 471 CG1 ILE A 52 -6.742 12.390 -11.516 1.00 23.13 C ATOM 472 CG2 ILE A 52 -6.822 10.085 -10.472 1.00 21.59 C ATOM 473 CD1 ILE A 52 -7.774 12.990 -10.578 1.00 21.63 C ATOM 474 H ILE A 52 -7.000 11.127 -14.514 1.00 0.00 H ATOM 475 N THR A 53 -5.100 8.133 -12.560 1.00 22.14 N ATOM 476 CA THR A 53 -5.158 6.680 -12.430 1.00 22.57 C ATOM 477 C THR A 53 -4.605 6.342 -11.052 1.00 22.92 C ATOM 478 O THR A 53 -3.450 6.661 -10.762 1.00 23.43 O ATOM 479 CB THR A 53 -4.317 5.970 -13.509 1.00 23.15 C ATOM 480 OG1 THR A 53 -4.906 6.124 -14.811 1.00 22.93 O ATOM 481 CG2 THR A 53 -4.143 4.489 -13.160 1.00 23.16 C ATOM 482 HG1 THR A 53 -4.961 7.087 -15.035 1.00 0.00 H ATOM 483 H THR A 53 -4.210 8.607 -12.305 1.00 0.00 H ATOM 484 N GLY A 54 -5.427 5.759 -10.185 1.00 20.80 N ATOM 485 CA GLY A 54 -4.962 5.447 -8.847 1.00 22.37 C ATOM 486 C GLY A 54 -5.577 4.180 -8.285 1.00 22.18 C ATOM 487 O GLY A 54 -6.474 3.567 -8.879 1.00 22.08 O ATOM 488 H GLY A 54 -6.401 5.527 -10.465 1.00 0.00 H ATOM 489 N TYR A 55 -5.093 3.806 -7.105 1.00 19.65 N ATOM 490 CA TYR A 55 -5.616 2.637 -6.417 1.00 22.30 C ATOM 491 C TYR A 55 -5.175 2.748 -4.972 1.00 22.96 C ATOM 492 O TYR A 55 -4.276 3.520 -4.645 1.00 24.28 O ATOM 493 CB TYR A 55 -5.142 1.331 -7.078 1.00 22.09 C ATOM 494 CG TYR A 55 -3.654 1.168 -7.002 1.00 23.41 C ATOM 495 CD1 TYR A 55 -3.064 0.570 -5.905 1.00 24.70 C ATOM 496 CD2 TYR A 55 -2.828 1.650 -8.005 1.00 23.67 C ATOM 497 CE1 TYR A 55 -1.689 0.441 -5.816 1.00 24.94 C ATOM 498 CE2 TYR A 55 -1.450 1.521 -7.916 1.00 24.82 C ATOM 499 CZ TYR A 55 -0.901 0.915 -6.811 1.00 24.88 C ATOM 500 OH TYR A 55 0.445 0.764 -6.695 1.00 31.22 O ATOM 501 HH TYR A 55 0.652 0.310 -5.840 1.00 0.00 H ATOM 502 H TYR A 55 -4.328 4.358 -6.667 1.00 0.00 H ATOM 503 N GLY A 56 -5.823 1.981 -4.107 1.00 22.42 N ATOM 504 CA GLY A 56 -5.541 2.067 -2.689 1.00 22.08 C ATOM 505 C GLY A 56 -6.537 1.240 -1.892 1.00 23.18 C ATOM 506 O GLY A 56 -7.290 0.442 -2.450 1.00 22.02 O ATOM 507 H GLY A 56 -6.541 1.311 -4.450 1.00 0.00 H ATOM 508 N LYS A 57 -6.516 1.438 -0.575 1.00 23.36 N ATOM 509 CA LYS A 57 -7.283 0.604 0.332 1.00 24.20 C ATOM 510 C LYS A 57 -7.915 1.457 1.411 1.00 23.93 C ATOM 511 O LYS A 57 -7.271 2.347 1.964 1.00 25.81 O ATOM 512 CB LYS A 57 -6.406 -0.490 0.992 1.00 24.52 C ATOM 513 CG LYS A 57 -7.245 -1.571 1.667 1.00 25.59 C ATOM 514 CD LYS A 57 -6.401 -2.507 2.513 1.00 27.07 C ATOM 515 CE LYS A 57 -5.268 -3.154 1.703 1.00 29.11 C ATOM 516 NZ LYS A 57 -5.760 -4.103 0.664 1.00 27.92 N ATOM 517 HZ1 LYS A 57 -6.298 -4.867 1.121 1.00 0.00 H ATOM 518 HZ2 LYS A 57 -6.375 -3.596 -0.004 1.00 0.00 H ATOM 519 HZ3 LYS A 57 -4.949 -4.506 0.152 1.00 0.00 H ATOM 520 H LYS A 57 -5.936 2.209 -0.187 1.00 0.00 H ATOM 521 N ALA A 58 -9.140 1.118 1.767 1.00 24.03 N ATOM 522 CA ALA A 58 -9.875 1.803 2.817 1.00 24.59 C ATOM 523 C ALA A 58 -10.057 0.845 3.984 1.00 25.87 C ATOM 524 O ALA A 58 -10.503 -0.296 3.800 1.00 24.86 O ATOM 525 CB ALA A 58 -11.246 2.261 2.320 1.00 24.25 C ATOM 526 H ALA A 58 -9.599 0.326 1.274 1.00 0.00 H ATOM 527 N THR A 59 -9.729 1.307 5.180 1.00 25.84 N ATOM 528 CA THR A 59 -9.802 0.459 6.357 1.00 26.18 C ATOM 529 C THR A 59 -10.811 1.052 7.320 1.00 27.03 C ATOM 530 O THR A 59 -10.796 2.259 7.583 1.00 27.18 O ATOM 531 CB THR A 59 -8.428 0.311 7.014 1.00 27.17 C ATOM 532 OG1 THR A 59 -7.552 -0.371 6.105 1.00 26.57 O ATOM 533 CG2 THR A 59 -8.530 -0.482 8.295 1.00 27.09 C ATOM 534 HG1 THR A 59 -7.470 0.155 5.270 1.00 0.00 H ATOM 535 H THR A 59 -9.414 2.293 5.279 1.00 0.00 H ATOM 536 N VAL A 60 -11.685 0.193 7.836 1.00 26.86 N ATOM 537 CA VAL A 60 -12.719 0.623 8.763 1.00 28.62 C ATOM 538 C VAL A 60 -12.082 1.136 10.047 1.00 28.28 C ATOM 539 O VAL A 60 -11.184 0.500 10.613 1.00 28.09 O ATOM 540 CB VAL A 60 -13.684 -0.531 9.055 1.00 29.23 C ATOM 541 CG1 VAL A 60 -14.643 -0.134 10.155 1.00 28.88 C ATOM 542 CG2 VAL A 60 -14.408 -0.962 7.799 1.00 29.41 C ATOM 543 H VAL A 60 -11.627 -0.811 7.570 1.00 0.00 H ATOM 544 N LYS A 61 -12.522 2.309 10.491 1.00 29.54 N ATOM 545 CA LYS A 61 -12.178 2.864 11.796 1.00 30.66 C ATOM 546 C LYS A 61 -13.354 2.798 12.752 1.00 30.82 C ATOM 547 O LYS A 61 -13.229 2.285 13.868 1.00 31.31 O ATOM 548 CB LYS A 61 -11.722 4.333 11.674 1.00 30.96 C ATOM 549 CG LYS A 61 -10.504 4.582 10.787 1.00 29.74 C ATOM 550 CD LYS A 61 -9.190 4.187 11.460 1.00 34.27 C ATOM 551 CE LYS A 61 -8.989 4.913 12.785 1.00 34.25 C ATOM 552 NZ LYS A 61 -8.034 4.170 13.658 1.00 35.50 N ATOM 553 HZ1 LYS A 61 -8.409 3.219 13.850 1.00 0.00 H ATOM 554 HZ2 LYS A 61 -7.116 4.091 13.176 1.00 0.00 H ATOM 555 HZ3 LYS A 61 -7.914 4.684 14.554 1.00 0.00 H ATOM 556 H LYS A 61 -13.148 2.863 9.872 1.00 0.00 H ATOM 557 N THR A 62 -14.510 3.291 12.325 1.00 30.99 N ATOM 558 CA THR A 62 -15.710 3.242 13.139 1.00 32.47 C ATOM 559 C THR A 62 -16.892 2.943 12.235 1.00 34.97 C ATOM 560 O THR A 62 -16.735 2.614 11.051 1.00 33.66 O ATOM 561 CB THR A 62 -15.929 4.556 13.897 1.00 33.16 C ATOM 562 OG1 THR A 62 -16.056 5.625 12.950 1.00 32.70 O ATOM 563 CG2 THR A 62 -14.769 4.831 14.860 1.00 33.73 C ATOM 564 HG1 THR A 62 -16.198 6.477 13.433 1.00 0.00 H ATOM 565 H THR A 62 -14.557 3.724 11.381 1.00 0.00 H ATOM 566 N ASP A 63 -18.086 3.091 12.815 1.00 33.29 N ATOM 567 CA ASP A 63 -19.308 2.806 12.086 1.00 34.05 C ATOM 568 C ASP A 63 -19.456 3.698 10.865 1.00 33.67 C ATOM 569 O ASP A 63 -19.999 3.264 9.847 1.00 32.13 O ATOM 570 CB ASP A 63 -20.512 2.996 13.008 1.00 35.46 C ATOM 571 CG ASP A 63 -21.768 2.367 12.442 1.00 34.94 C ATOM 572 OD1 ASP A 63 -21.659 1.256 11.866 1.00 32.91 O ATOM 573 OD2 ASP A 63 -22.844 3.000 12.538 1.00 41.34 O ATOM 574 H ASP A 63 -18.141 3.415 13.802 1.00 0.00 H ATOM 575 N ASP A 64 -18.984 4.940 10.943 1.00 33.45 N ATOM 576 CA ASP A 64 -19.194 5.885 9.861 1.00 33.56 C ATOM 577 C ASP A 64 -17.905 6.411 9.222 1.00 32.09 C ATOM 578 O ASP A 64 -17.975 7.288 8.357 1.00 30.89 O ATOM 579 CB ASP A 64 -20.081 7.046 10.344 1.00 34.10 C ATOM 580 CG ASP A 64 -19.724 7.520 11.744 1.00 37.78 C ATOM 581 OD1 ASP A 64 -18.528 7.764 12.016 1.00 40.66 O ATOM 582 OD2 ASP A 64 -20.647 7.686 12.567 1.00 47.92 O ATOM 583 H ASP A 64 -18.458 5.237 11.790 1.00 0.00 H ATOM 584 N THR A 65 -16.739 5.912 9.613 1.00 31.84 N ATOM 585 CA THR A 65 -15.472 6.461 9.153 1.00 30.13 C ATOM 586 C THR A 65 -14.524 5.345 8.725 1.00 28.96 C ATOM 587 O THR A 65 -14.460 4.290 9.361 1.00 29.78 O ATOM 588 CB THR A 65 -14.810 7.304 10.262 1.00 31.33 C ATOM 589 OG1 THR A 65 -15.709 8.341 10.690 1.00 31.22 O ATOM 590 CG2 THR A 65 -13.538 7.936 9.759 1.00 31.97 C ATOM 591 HG1 THR A 65 -16.539 7.932 11.041 1.00 0.00 H ATOM 592 H THR A 65 -16.730 5.104 10.268 1.00 0.00 H ATOM 593 N LEU A 66 -13.814 5.572 7.626 1.00 27.62 N ATOM 594 CA LEU A 66 -12.725 4.703 7.202 1.00 28.11 C ATOM 595 C LEU A 66 -11.511 5.565 6.911 1.00 26.21 C ATOM 596 O LEU A 66 -11.629 6.733 6.542 1.00 27.89 O ATOM 597 CB LEU A 66 -13.034 3.871 5.933 1.00 26.84 C ATOM 598 CG LEU A 66 -14.155 2.824 5.878 1.00 27.13 C ATOM 599 CD1 LEU A 66 -15.482 3.545 5.686 1.00 27.73 C ATOM 600 CD2 LEU A 66 -13.924 1.788 4.782 1.00 26.40 C ATOM 601 H LEU A 66 -14.045 6.403 7.045 1.00 0.00 H ATOM 602 N HIS A 67 -10.345 4.983 7.088 1.00 26.76 N ATOM 603 CA HIS A 67 -9.103 5.597 6.658 1.00 27.21 C ATOM 604 C HIS A 67 -8.697 4.976 5.336 1.00 26.38 C ATOM 605 O HIS A 67 -8.761 3.754 5.173 1.00 25.90 O ATOM 606 CB HIS A 67 -7.995 5.390 7.693 1.00 27.00 C ATOM 607 CG HIS A 67 -6.655 5.853 7.228 1.00 27.46 C ATOM 608 ND1 HIS A 67 -6.291 7.183 7.207 1.00 28.77 N ATOM 609 CD2 HIS A 67 -5.586 5.165 6.768 1.00 28.79 C ATOM 610 CE1 HIS A 67 -5.056 7.290 6.747 1.00 28.93 C ATOM 611 NE2 HIS A 67 -4.605 6.078 6.478 1.00 29.60 N ATOM 612 H HIS A 67 -10.312 4.052 7.551 1.00 0.00 H ATOM 613 N ALA A 68 -8.256 5.812 4.407 1.00 26.30 N ATOM 614 CA ALA A 68 -7.898 5.324 3.087 1.00 27.18 C ATOM 615 C ALA A 68 -6.519 5.832 2.697 1.00 26.79 C ATOM 616 O ALA A 68 -6.197 7.002 2.899 1.00 27.78 O ATOM 617 CB ALA A 68 -8.945 5.732 2.026 1.00 25.24 C ATOM 618 H ALA A 68 -8.166 6.825 4.625 1.00 0.00 H ATOM 619 N ASN A 69 -5.719 4.938 2.147 1.00 25.56 N ATOM 620 CA ASN A 69 -4.444 5.257 1.528 1.00 27.83 C ATOM 621 C ASN A 69 -4.588 4.993 0.031 1.00 26.65 C ATOM 622 O ASN A 69 -5.103 3.947 -0.369 1.00 24.65 O ATOM 623 CB ASN A 69 -3.312 4.391 2.096 1.00 28.73 C ATOM 624 CG ASN A 69 -3.143 4.539 3.597 1.00 30.14 C ATOM 625 OD1 ASN A 69 -3.102 5.651 4.140 1.00 36.94 O ATOM 626 ND2 ASN A 69 -3.024 3.404 4.285 1.00 32.62 N ATOM 627 HD22 ASN A 69 -3.064 2.490 3.791 1.00 0.00 H ATOM 628 HD21 ASN A 69 -2.891 3.432 5.316 1.00 0.00 H ATOM 629 H ASN A 69 -6.020 3.943 2.157 1.00 0.00 H ATOM 630 N LEU A 70 -4.177 5.949 -0.789 1.00 25.28 N ATOM 631 CA LEU A 70 -4.188 5.800 -2.237 1.00 25.10 C ATOM 632 C LEU A 70 -2.808 6.121 -2.795 1.00 25.15 C ATOM 633 O LEU A 70 -2.017 6.829 -2.169 1.00 25.62 O ATOM 634 CB LEU A 70 -5.251 6.709 -2.887 1.00 24.31 C ATOM 635 CG LEU A 70 -6.671 6.195 -2.647 1.00 23.75 C ATOM 636 CD1 LEU A 70 -7.319 6.894 -1.464 1.00 23.32 C ATOM 637 CD2 LEU A 70 -7.523 6.286 -3.888 1.00 22.24 C ATOM 638 H LEU A 70 -3.833 6.842 -0.382 1.00 0.00 H ATOM 639 N THR A 71 -2.490 5.533 -3.940 1.00 25.05 N ATOM 640 CA THR A 71 -1.306 5.917 -4.694 1.00 25.90 C ATOM 641 C THR A 71 -1.684 6.138 -6.159 1.00 24.87 C ATOM 642 O THR A 71 -2.587 5.493 -6.690 1.00 23.51 O ATOM 643 CB THR A 71 -0.184 4.875 -4.528 1.00 26.62 C ATOM 644 OG1 THR A 71 -0.379 3.802 -5.445 1.00 33.26 O ATOM 645 CG2 THR A 71 -0.203 4.297 -3.110 1.00 25.97 C ATOM 646 HG1 THR A 71 0.346 3.137 -5.332 1.00 0.00 H ATOM 647 H THR A 71 -3.103 4.778 -4.309 1.00 0.00 H ATOM 648 N TYR A 72 -1.003 7.091 -6.803 1.00 25.66 N ATOM 649 CA TYR A 72 -1.397 7.590 -8.115 1.00 23.05 C ATOM 650 C TYR A 72 -0.234 7.506 -9.097 1.00 25.56 C ATOM 651 O TYR A 72 0.522 8.480 -9.289 1.00 26.02 O ATOM 652 CB TYR A 72 -1.934 9.021 -8.002 1.00 24.95 C ATOM 653 CG TYR A 72 -3.253 9.168 -7.246 1.00 23.85 C ATOM 654 CD1 TYR A 72 -3.266 9.480 -5.901 1.00 23.43 C ATOM 655 CD2 TYR A 72 -4.486 8.988 -7.891 1.00 23.17 C ATOM 656 CE1 TYR A 72 -4.461 9.647 -5.195 1.00 21.53 C ATOM 657 CE2 TYR A 72 -5.700 9.140 -7.198 1.00 22.17 C ATOM 658 CZ TYR A 72 -5.666 9.468 -5.838 1.00 22.38 C ATOM 659 OH TYR A 72 -6.827 9.619 -5.122 1.00 21.61 O ATOM 660 HH TYR A 72 -7.368 10.345 -5.523 1.00 0.00 H ATOM 661 H TYR A 72 -0.158 7.493 -6.350 1.00 0.00 H ATOM 662 N PRO A 73 -0.115 6.383 -9.805 1.00 25.46 N ATOM 663 CA PRO A 73 0.944 6.264 -10.817 1.00 26.79 C ATOM 664 C PRO A 73 0.883 7.322 -11.900 1.00 26.81 C ATOM 665 O PRO A 73 1.937 7.682 -12.436 1.00 26.09 O ATOM 666 CB PRO A 73 0.736 4.851 -11.395 1.00 26.26 C ATOM 667 CG PRO A 73 -0.602 4.372 -10.856 1.00 25.74 C ATOM 668 CD PRO A 73 -0.816 5.103 -9.572 1.00 25.77 C ATOM 669 N SER A 74 -0.304 7.800 -12.277 1.00 24.72 N ATOM 670 CA SER A 74 -0.383 8.863 -13.281 1.00 25.27 C ATOM 671 C SER A 74 0.032 10.246 -12.761 1.00 24.99 C ATOM 672 O SER A 74 0.123 11.173 -13.564 1.00 24.23 O ATOM 673 CB SER A 74 -1.798 8.956 -13.857 1.00 24.17 C ATOM 674 OG SER A 74 -2.704 9.456 -12.888 1.00 24.12 O ATOM 675 HG SER A 74 -3.611 9.508 -13.282 1.00 0.00 H ATOM 676 H SER A 74 -1.175 7.417 -11.857 1.00 0.00 H ATOM 677 N LEU A 75 0.249 10.428 -11.456 1.00 26.37 N ATOM 678 CA LEU A 75 0.590 11.732 -10.871 1.00 25.48 C ATOM 679 C LEU A 75 1.959 11.697 -10.199 1.00 26.72 C ATOM 680 O LEU A 75 2.146 12.198 -9.082 1.00 26.73 O ATOM 681 CB LEU A 75 -0.482 12.195 -9.883 1.00 24.52 C ATOM 682 CG LEU A 75 -1.920 12.251 -10.409 1.00 24.35 C ATOM 683 CD1 LEU A 75 -2.890 12.776 -9.335 1.00 23.74 C ATOM 684 CD2 LEU A 75 -1.979 13.156 -11.643 1.00 24.64 C ATOM 685 H LEU A 75 0.173 9.607 -10.823 1.00 0.00 H ATOM 686 N GLY A 76 2.917 11.044 -10.855 1.00 26.71 N ATOM 687 CA GLY A 76 4.251 10.907 -10.313 1.00 27.76 C ATOM 688 C GLY A 76 4.319 10.042 -9.084 1.00 28.43 C ATOM 689 O GLY A 76 5.288 10.128 -8.330 1.00 28.40 O ATOM 690 H GLY A 76 2.700 10.622 -11.780 1.00 0.00 H ATOM 691 N ASN A 77 3.349 9.142 -8.918 1.00 28.02 N ATOM 692 CA ASN A 77 3.265 8.227 -7.775 1.00 28.54 C ATOM 693 C ASN A 77 3.106 8.955 -6.442 1.00 28.43 C ATOM 694 O ASN A 77 3.456 8.404 -5.394 1.00 28.69 O ATOM 695 CB ASN A 77 4.486 7.308 -7.708 1.00 29.86 C ATOM 696 CG ASN A 77 4.461 6.243 -8.767 1.00 32.95 C ATOM 697 OD1 ASN A 77 3.482 5.508 -8.896 1.00 35.72 O ATOM 698 ND2 ASN A 77 5.548 6.145 -9.540 1.00 37.37 N ATOM 699 HD22 ASN A 77 6.351 6.789 -9.392 1.00 0.00 H ATOM 700 HD21 ASN A 77 5.590 5.424 -10.289 1.00 0.00 H ATOM 701 H ASN A 77 2.606 9.086 -9.644 1.00 0.00 H ATOM 702 N ILE A 78 2.550 10.175 -6.439 1.00 26.81 N ATOM 703 CA ILE A 78 2.192 10.757 -5.145 1.00 28.79 C ATOM 704 C ILE A 78 1.061 9.940 -4.521 1.00 28.33 C ATOM 705 O ILE A 78 0.314 9.223 -5.200 1.00 26.69 O ATOM 706 CB ILE A 78 1.815 12.249 -5.231 1.00 28.00 C ATOM 707 CG1 ILE A 78 0.608 12.448 -6.127 1.00 26.50 C ATOM 708 CG2 ILE A 78 2.975 13.110 -5.750 1.00 28.92 C ATOM 709 CD1 ILE A 78 -0.637 12.668 -5.385 1.00 26.78 C ATOM 710 H ILE A 78 2.379 10.690 -7.326 1.00 0.00 H ATOM 711 N LYS A 79 0.958 10.037 -3.202 1.00 27.16 N ATOM 712 CA LYS A 79 0.015 9.275 -2.409 1.00 27.76 C ATOM 713 C LYS A 79 -0.944 10.227 -1.714 1.00 27.66 C ATOM 714 O LYS A 79 -0.745 11.444 -1.699 1.00 28.56 O ATOM 715 CB LYS A 79 0.750 8.390 -1.397 1.00 28.45 C ATOM 716 CG LYS A 79 1.604 7.291 -2.065 1.00 28.66 C ATOM 717 CD LYS A 79 2.690 6.792 -1.133 1.00 29.11 C ATOM 718 CE LYS A 79 3.435 5.593 -1.706 1.00 29.60 C ATOM 719 H LYS A 79 1.591 10.698 -2.709 1.00 0.00 H ATOM 720 N ALA A 80 -2.020 9.668 -1.165 1.00 27.10 N ATOM 721 CA ALA A 80 -2.947 10.451 -0.362 1.00 27.15 C ATOM 722 C ALA A 80 -3.476 9.602 0.774 1.00 27.10 C ATOM 723 O ALA A 80 -3.766 8.412 0.597 1.00 27.67 O ATOM 724 CB ALA A 80 -4.126 10.983 -1.180 1.00 26.65 C ATOM 725 H ALA A 80 -2.201 8.655 -1.312 1.00 0.00 H ATOM 726 N GLN A 81 -3.615 10.225 1.935 1.00 27.18 N ATOM 727 CA GLN A 81 -4.111 9.553 3.119 1.00 27.74 C ATOM 728 C GLN A 81 -5.180 10.433 3.712 1.00 27.01 C ATOM 729 O GLN A 81 -4.936 11.626 3.909 1.00 27.60 O ATOM 730 CB GLN A 81 -3.023 9.345 4.145 1.00 29.09 C ATOM 731 CG GLN A 81 -2.023 8.345 3.805 1.00 29.77 C ATOM 732 CD GLN A 81 -1.391 7.786 5.071 1.00 35.02 C ATOM 733 OE1 GLN A 81 -1.753 8.184 6.194 1.00 33.31 O ATOM 734 NE2 GLN A 81 -0.462 6.855 4.904 1.00 30.47 N ATOM 735 HE22 GLN A 81 -0.193 6.555 3.945 1.00 0.00 H ATOM 736 HE21 GLN A 81 -0.002 6.425 5.732 1.00 0.00 H ATOM 737 H GLN A 81 -3.359 11.231 1.999 1.00 0.00 H ATOM 738 N GLY A 82 -6.348 9.862 3.985 1.00 26.26 N ATOM 739 CA GLY A 82 -7.425 10.656 4.531 1.00 26.47 C ATOM 740 C GLY A 82 -8.547 9.793 5.059 1.00 26.60 C ATOM 741 O GLY A 82 -8.445 8.565 5.111 1.00 27.69 O ATOM 742 H GLY A 82 -6.487 8.847 3.806 1.00 0.00 H ATOM 743 N GLN A 83 -9.648 10.456 5.394 1.00 26.24 N ATOM 744 CA GLN A 83 -10.799 9.806 5.993 1.00 28.13 C ATOM 745 C GLN A 83 -11.999 9.866 5.069 1.00 26.81 C ATOM 746 O GLN A 83 -12.287 10.903 4.461 1.00 26.94 O ATOM 747 CB GLN A 83 -11.158 10.437 7.327 1.00 30.82 C ATOM 748 CG GLN A 83 -10.169 10.075 8.415 1.00 33.18 C ATOM 749 CD GLN A 83 -10.740 10.290 9.798 1.00 45.76 C ATOM 750 OE1 GLN A 83 -11.734 11.005 9.962 1.00 45.21 O ATOM 751 NE2 GLN A 83 -10.123 9.660 10.808 1.00 47.45 N ATOM 752 HE22 GLN A 83 -9.289 9.068 10.620 1.00 0.00 H ATOM 753 HE21 GLN A 83 -10.479 9.763 11.780 1.00 0.00 H ATOM 754 H GLN A 83 -9.687 11.481 5.220 1.00 0.00 H ATOM 755 N ILE A 84 -12.690 8.738 4.978 1.00 26.39 N ATOM 756 CA ILE A 84 -13.956 8.625 4.271 1.00 26.22 C ATOM 757 C ILE A 84 -15.041 8.597 5.335 1.00 27.52 C ATOM 758 O ILE A 84 -15.080 7.687 6.175 1.00 26.76 O ATOM 759 CB ILE A 84 -14.014 7.354 3.399 1.00 25.89 C ATOM 760 CG1 ILE A 84 -12.879 7.336 2.375 1.00 24.65 C ATOM 761 CG2 ILE A 84 -15.368 7.261 2.681 1.00 25.38 C ATOM 762 CD1 ILE A 84 -12.618 5.957 1.777 1.00 24.33 C ATOM 763 H ILE A 84 -12.306 7.888 5.437 1.00 0.00 H ATOM 764 N THR A 85 -15.904 9.599 5.330 1.00 26.79 N ATOM 765 CA THR A 85 -16.910 9.706 6.366 1.00 27.89 C ATOM 766 C THR A 85 -18.284 9.655 5.729 1.00 28.38 C ATOM 767 O THR A 85 -18.545 10.320 4.717 1.00 28.07 O ATOM 768 CB THR A 85 -16.765 10.981 7.211 1.00 28.15 C ATOM 769 OG1 THR A 85 -17.123 12.125 6.416 1.00 30.63 O ATOM 770 CG2 THR A 85 -15.336 11.117 7.735 1.00 28.50 C ATOM 771 HG1 THR A 85 -18.061 12.034 6.112 1.00 0.00 H ATOM 772 H THR A 85 -15.860 10.315 4.577 1.00 0.00 H ATOM 773 N TYR A 86 -19.149 8.870 6.356 1.00 27.74 N ATOM 774 CA TYR A 86 -20.519 8.711 5.915 1.00 28.83 C ATOM 775 C TYR A 86 -21.294 10.011 6.099 1.00 29.17 C ATOM 776 O TYR A 86 -21.162 10.684 7.119 1.00 29.42 O ATOM 777 CB TYR A 86 -21.165 7.566 6.702 1.00 28.58 C ATOM 778 CG TYR A 86 -22.669 7.507 6.601 1.00 28.38 C ATOM 779 CD1 TYR A 86 -23.299 6.796 5.581 1.00 27.81 C ATOM 780 CD2 TYR A 86 -23.469 8.187 7.525 1.00 27.89 C ATOM 781 CE1 TYR A 86 -24.679 6.764 5.493 1.00 28.08 C ATOM 782 CE2 TYR A 86 -24.849 8.150 7.455 1.00 27.18 C ATOM 783 CZ TYR A 86 -25.450 7.441 6.445 1.00 27.51 C ATOM 784 OH TYR A 86 -26.821 7.414 6.365 1.00 27.40 O ATOM 785 HH TYR A 86 -27.191 7.021 7.195 1.00 0.00 H ATOM 786 H TYR A 86 -18.831 8.348 7.197 1.00 0.00 H ATOM 787 N ASP A 87 -22.074 10.381 5.080 1.00 28.81 N ATOM 788 CA ASP A 87 -23.029 11.488 5.140 1.00 29.71 C ATOM 789 C ASP A 87 -24.465 11.053 4.957 1.00 28.80 C ATOM 790 O ASP A 87 -25.355 11.578 5.634 1.00 27.34 O ATOM 791 CB ASP A 87 -22.721 12.555 4.093 1.00 31.05 C ATOM 792 CG ASP A 87 -21.562 13.413 4.489 1.00 38.22 C ATOM 793 OD1 ASP A 87 -21.520 13.826 5.674 1.00 45.56 O ATOM 794 OD2 ASP A 87 -20.662 13.622 3.649 1.00 38.23 O ATOM 795 H ASP A 87 -21.998 9.850 4.189 1.00 0.00 H ATOM 796 N SER A 88 -24.703 10.146 4.022 1.00 28.14 N ATOM 797 CA SER A 88 -26.026 9.615 3.743 1.00 27.83 C ATOM 798 C SER A 88 -25.843 8.309 3.000 1.00 27.87 C ATOM 799 O SER A 88 -24.727 7.978 2.573 1.00 27.90 O ATOM 800 CB SER A 88 -26.872 10.604 2.913 1.00 27.44 C ATOM 801 OG SER A 88 -26.414 10.646 1.575 1.00 27.88 O ATOM 802 HG SER A 88 -26.967 11.284 1.058 1.00 0.00 H ATOM 803 H SER A 88 -23.902 9.796 3.459 1.00 0.00 H ATOM 804 N PRO A 89 -26.914 7.555 2.793 1.00 27.20 N ATOM 805 CA PRO A 89 -26.765 6.329 2.011 1.00 27.71 C ATOM 806 C PRO A 89 -26.169 6.584 0.632 1.00 27.95 C ATOM 807 O PRO A 89 -25.625 5.646 0.029 1.00 26.86 O ATOM 808 CB PRO A 89 -28.201 5.784 1.927 1.00 27.94 C ATOM 809 CG PRO A 89 -28.883 6.335 3.130 1.00 27.31 C ATOM 810 CD PRO A 89 -28.263 7.707 3.362 1.00 27.26 C ATOM 811 N THR A 90 -26.190 7.826 0.134 1.00 26.41 N ATOM 812 CA THR A 90 -25.653 8.086 -1.190 1.00 27.83 C ATOM 813 C THR A 90 -24.515 9.106 -1.199 1.00 29.05 C ATOM 814 O THR A 90 -24.094 9.538 -2.287 1.00 27.83 O ATOM 815 CB THR A 90 -26.769 8.522 -2.143 1.00 28.84 C ATOM 816 OG1 THR A 90 -27.299 9.781 -1.724 1.00 27.66 O ATOM 817 CG2 THR A 90 -27.858 7.499 -2.132 1.00 28.39 C ATOM 818 HG1 THR A 90 -27.665 9.695 -0.808 1.00 0.00 H ATOM 819 H THR A 90 -26.591 8.605 0.695 1.00 0.00 H ATOM 820 N GLN A 91 -23.994 9.507 -0.039 1.00 28.26 N ATOM 821 CA GLN A 91 -22.946 10.503 -0.071 1.00 27.73 C ATOM 822 C GLN A 91 -21.908 10.277 1.031 1.00 28.35 C ATOM 823 O GLN A 91 -22.252 10.116 2.199 1.00 28.90 O ATOM 824 CB GLN A 91 -23.565 11.899 0.018 1.00 30.74 C ATOM 825 CG GLN A 91 -22.531 12.963 -0.367 1.00 35.90 C ATOM 826 CD GLN A 91 -23.161 14.236 -0.859 1.00 37.69 C ATOM 827 OE1 GLN A 91 -24.315 14.238 -1.331 1.00 38.69 O ATOM 828 NE2 GLN A 91 -22.374 15.314 -0.861 1.00 35.00 N ATOM 829 HE22 GLN A 91 -21.418 15.261 -0.455 1.00 0.00 H ATOM 830 HE21 GLN A 91 -22.717 16.207 -1.269 1.00 0.00 H ATOM 831 H GLN A 91 -24.332 9.115 0.863 1.00 0.00 H ATOM 832 N PHE A 92 -20.633 10.313 0.659 1.00 27.33 N ATOM 833 CA PHE A 92 -19.534 10.306 1.607 1.00 27.71 C ATOM 834 C PHE A 92 -18.668 11.540 1.374 1.00 27.24 C ATOM 835 O PHE A 92 -18.657 12.132 0.296 1.00 25.10 O ATOM 836 CB PHE A 92 -18.683 9.023 1.470 1.00 27.09 C ATOM 837 CG PHE A 92 -19.378 7.760 1.954 1.00 27.02 C ATOM 838 CD1 PHE A 92 -20.357 7.143 1.178 1.00 26.00 C ATOM 839 CD2 PHE A 92 -19.009 7.167 3.155 1.00 26.35 C ATOM 840 CE1 PHE A 92 -20.987 5.984 1.611 1.00 25.89 C ATOM 841 CE2 PHE A 92 -19.627 6.018 3.591 1.00 26.30 C ATOM 842 CZ PHE A 92 -20.625 5.424 2.820 1.00 25.97 C ATOM 843 H PHE A 92 -20.413 10.348 -0.357 1.00 0.00 H ATOM 844 N THR A 93 -17.926 11.914 2.393 1.00 26.76 N ATOM 845 CA THR A 93 -17.021 13.043 2.305 1.00 28.41 C ATOM 846 C THR A 93 -15.574 12.546 2.406 1.00 27.25 C ATOM 847 O THR A 93 -15.281 11.584 3.124 1.00 27.82 O ATOM 848 CB THR A 93 -17.362 14.067 3.397 1.00 29.75 C ATOM 849 OG1 THR A 93 -16.641 15.281 3.156 1.00 35.27 O ATOM 850 HG1 THR A 93 -16.862 15.940 3.861 1.00 0.00 H ATOM 851 H THR A 93 -17.990 11.385 3.286 1.00 0.00 H ATOM 852 N TRP A 94 -14.671 13.193 1.677 1.00 26.31 N ATOM 853 CA TRP A 94 -13.259 12.823 1.633 1.00 25.72 C ATOM 854 C TRP A 94 -12.423 14.001 2.109 1.00 26.68 C ATOM 855 O TRP A 94 -12.546 15.105 1.571 1.00 25.84 O ATOM 856 CB TRP A 94 -12.873 12.413 0.214 1.00 23.57 C ATOM 857 CG TRP A 94 -11.420 12.166 -0.083 1.00 24.85 C ATOM 858 CD1 TRP A 94 -10.652 12.844 -1.005 1.00 24.12 C ATOM 859 CD2 TRP A 94 -10.562 11.159 0.490 1.00 23.98 C ATOM 860 NE1 TRP A 94 -9.385 12.319 -1.041 1.00 23.43 N ATOM 861 CE2 TRP A 94 -9.295 11.291 -0.132 1.00 25.07 C ATOM 862 CE3 TRP A 94 -10.737 10.173 1.474 1.00 23.91 C ATOM 863 CZ2 TRP A 94 -8.210 10.465 0.190 1.00 23.62 C ATOM 864 CZ3 TRP A 94 -9.657 9.360 1.803 1.00 25.24 C ATOM 865 CH2 TRP A 94 -8.408 9.507 1.153 1.00 24.90 C ATOM 866 HE1 TRP A 94 -8.615 12.647 -1.658 1.00 0.00 H ATOM 867 H TRP A 94 -14.986 14.005 1.108 1.00 0.00 H ATOM 868 N ASN A 95 -11.588 13.762 3.122 1.00 26.96 N ATOM 869 CA ASN A 95 -10.672 14.762 3.668 1.00 26.58 C ATOM 870 C ASN A 95 -9.324 14.097 3.852 1.00 26.49 C ATOM 871 O ASN A 95 -9.191 13.178 4.669 1.00 25.62 O ATOM 872 CB ASN A 95 -11.161 15.316 5.007 1.00 26.90 C ATOM 873 CG ASN A 95 -12.398 16.185 4.854 1.00 30.20 C ATOM 874 OD1 ASN A 95 -12.318 17.284 4.300 1.00 33.63 O ATOM 875 ND2 ASN A 95 -13.554 15.701 5.353 1.00 28.53 N ATOM 876 HD22 ASN A 95 -13.572 14.768 5.812 1.00 0.00 H ATOM 877 HD21 ASN A 95 -14.427 16.261 5.279 1.00 0.00 H ATOM 878 H ASN A 95 -11.589 12.812 3.546 1.00 0.00 H ATOM 879 N SER A 96 -8.319 14.580 3.132 1.00 25.86 N ATOM 880 CA SER A 96 -7.050 13.876 3.082 1.00 26.19 C ATOM 881 C SER A 96 -5.906 14.853 2.893 1.00 26.42 C ATOM 882 O SER A 96 -6.102 16.033 2.604 1.00 25.62 O ATOM 883 CB SER A 96 -7.031 12.872 1.928 1.00 25.84 C ATOM 884 OG SER A 96 -7.003 13.579 0.712 1.00 24.85 O ATOM 885 HG SER A 96 -7.808 14.152 0.646 1.00 0.00 H ATOM 886 H SER A 96 -8.441 15.466 2.602 1.00 0.00 H ATOM 887 N THR A 97 -4.699 14.315 2.992 1.00 25.97 N ATOM 888 CA THR A 97 -3.485 15.050 2.699 1.00 28.25 C ATOM 889 C THR A 97 -2.650 14.216 1.730 1.00 28.68 C ATOM 890 O THR A 97 -2.497 13.002 1.920 1.00 27.60 O ATOM 891 CB THR A 97 -2.693 15.341 3.989 1.00 27.98 C ATOM 892 OG1 THR A 97 -3.567 15.940 4.952 1.00 26.95 O ATOM 893 CG2 THR A 97 -1.561 16.338 3.709 1.00 28.52 C ATOM 894 HG1 THR A 97 -3.062 16.128 5.782 1.00 0.00 H ATOM 895 H THR A 97 -4.620 13.323 3.293 1.00 0.00 H ATOM 896 N THR A 98 -2.116 14.861 0.698 1.00 27.64 N ATOM 897 CA THR A 98 -1.238 14.164 -0.226 1.00 29.03 C ATOM 898 C THR A 98 0.150 14.033 0.387 1.00 30.20 C ATOM 899 O THR A 98 0.477 14.671 1.397 1.00 29.41 O ATOM 900 CB THR A 98 -1.125 14.903 -1.564 1.00 29.39 C ATOM 901 OG1 THR A 98 -0.557 16.201 -1.347 1.00 30.54 O ATOM 902 CG2 THR A 98 -2.496 15.049 -2.217 1.00 28.59 C ATOM 903 HG1 THR A 98 -1.138 16.716 -0.733 1.00 0.00 H ATOM 904 H THR A 98 -2.327 15.869 0.551 1.00 0.00 H ATOM 905 N SER A 99 0.974 13.194 -0.247 1.00 29.55 N ATOM 906 CA SER A 99 2.358 13.012 0.170 1.00 30.52 C ATOM 907 C SER A 99 3.224 14.238 -0.123 1.00 31.03 C ATOM 908 O SER A 99 4.358 14.286 0.349 1.00 30.35 O ATOM 909 CB SER A 99 2.936 11.743 -0.473 1.00 30.00 C ATOM 910 OG SER A 99 2.884 11.789 -1.883 1.00 29.26 O ATOM 911 HG SER A 99 3.408 12.564 -2.206 1.00 0.00 H ATOM 912 H SER A 99 0.617 12.655 -1.062 1.00 0.00 H ATOM 913 N ASP A 100 2.692 15.244 -0.825 1.00 31.78 N ATOM 914 CA ASP A 100 3.313 16.560 -0.969 1.00 32.35 C ATOM 915 C ASP A 100 2.921 17.532 0.137 1.00 32.24 C ATOM 916 O ASP A 100 3.176 18.737 0.001 1.00 31.85 O ATOM 917 CB ASP A 100 2.850 17.233 -2.264 1.00 33.81 C ATOM 918 CG ASP A 100 3.552 16.749 -3.461 1.00 38.41 C ATOM 919 OD1 ASP A 100 4.304 15.751 -3.358 1.00 45.18 O ATOM 920 OD2 ASP A 100 3.343 17.380 -4.520 1.00 40.44 O ATOM 921 H ASP A 100 1.780 15.080 -1.298 1.00 0.00 H ATOM 922 N GLY A 101 2.264 17.052 1.193 1.00 31.76 N ATOM 923 CA GLY A 101 1.772 17.913 2.253 1.00 31.45 C ATOM 924 C GLY A 101 0.582 18.780 1.888 1.00 31.31 C ATOM 925 O GLY A 101 0.228 19.661 2.667 1.00 30.80 O ATOM 926 H GLY A 101 2.099 16.027 1.260 1.00 0.00 H ATOM 927 N LYS A 102 -0.072 18.540 0.753 1.00 31.79 N ATOM 928 CA LYS A 102 -1.187 19.362 0.307 1.00 31.71 C ATOM 929 C LYS A 102 -2.536 18.770 0.706 1.00 30.95 C ATOM 930 O LYS A 102 -2.773 17.564 0.581 1.00 29.89 O ATOM 931 CB LYS A 102 -1.142 19.564 -1.206 1.00 32.41 C ATOM 932 CG LYS A 102 0.214 20.029 -1.698 1.00 33.28 C ATOM 933 CD LYS A 102 0.124 20.711 -3.041 1.00 34.57 C ATOM 934 CE LYS A 102 1.498 21.192 -3.495 1.00 37.38 C ATOM 935 NZ LYS A 102 1.562 21.398 -4.966 1.00 35.93 N ATOM 936 HZ1 LYS A 102 1.357 20.501 -5.450 1.00 0.00 H ATOM 937 HZ2 LYS A 102 0.860 22.112 -5.246 1.00 0.00 H ATOM 938 HZ3 LYS A 102 2.514 21.725 -5.228 1.00 0.00 H ATOM 939 H LYS A 102 0.225 17.736 0.164 1.00 0.00 H ATOM 940 N LYS A 103 -3.437 19.652 1.122 1.00 31.12 N ATOM 941 CA LYS A 103 -4.777 19.275 1.534 1.00 29.54 C ATOM 942 C LYS A 103 -5.636 19.029 0.304 1.00 28.53 C ATOM 943 O LYS A 103 -5.612 19.814 -0.650 1.00 28.49 O ATOM 944 CB LYS A 103 -5.383 20.384 2.396 1.00 31.63 C ATOM 945 CG LYS A 103 -6.723 20.050 3.004 1.00 32.14 C ATOM 946 CD LYS A 103 -7.516 21.303 3.242 1.00 33.34 C ATOM 947 CE LYS A 103 -8.655 21.050 4.208 1.00 36.77 C ATOM 948 NZ LYS A 103 -9.877 21.768 3.755 1.00 40.09 N ATOM 949 HZ1 LYS A 103 -9.683 22.789 3.715 1.00 0.00 H ATOM 950 HZ2 LYS A 103 -10.147 21.428 2.810 1.00 0.00 H ATOM 951 HZ3 LYS A 103 -10.652 21.588 4.425 1.00 0.00 H ATOM 952 H LYS A 103 -3.171 20.657 1.154 1.00 0.00 H ATOM 953 N LEU A 104 -6.381 17.926 0.323 1.00 27.36 N ATOM 954 CA LEU A 104 -7.188 17.488 -0.810 1.00 26.33 C ATOM 955 C LEU A 104 -8.480 16.931 -0.243 1.00 25.97 C ATOM 956 O LEU A 104 -8.441 15.976 0.538 1.00 25.76 O ATOM 957 CB LEU A 104 -6.437 16.438 -1.641 1.00 25.67 C ATOM 958 CG LEU A 104 -7.170 15.706 -2.775 1.00 26.81 C ATOM 959 CD1 LEU A 104 -7.518 16.678 -3.905 1.00 24.58 C ATOM 960 CD2 LEU A 104 -6.349 14.469 -3.319 1.00 23.95 C ATOM 961 H LEU A 104 -6.388 17.349 1.188 1.00 0.00 H ATOM 962 N THR A 105 -9.606 17.550 -0.596 1.00 24.84 N ATOM 963 CA THR A 105 -10.912 17.159 -0.090 1.00 26.79 C ATOM 964 C THR A 105 -11.872 16.965 -1.256 1.00 26.55 C ATOM 965 O THR A 105 -11.623 17.417 -2.380 1.00 25.36 O ATOM 966 CB THR A 105 -11.523 18.189 0.882 1.00 27.66 C ATOM 967 OG1 THR A 105 -11.735 19.435 0.204 1.00 27.55 O ATOM 968 CG2 THR A 105 -10.624 18.382 2.084 1.00 28.15 C ATOM 969 HG1 THR A 105 -12.354 19.295 -0.556 1.00 0.00 H ATOM 970 H THR A 105 -9.548 18.347 -1.262 1.00 0.00 H ATOM 971 N GLY A 106 -12.976 16.285 -0.967 1.00 26.02 N ATOM 972 CA GLY A 106 -13.950 15.998 -2.002 1.00 25.75 C ATOM 973 C GLY A 106 -15.118 15.194 -1.469 1.00 25.73 C ATOM 974 O GLY A 106 -15.281 15.003 -0.266 1.00 25.98 O ATOM 975 H GLY A 106 -13.142 15.957 0.006 1.00 0.00 H ATOM 976 N THR A 107 -15.927 14.715 -2.401 1.00 24.67 N ATOM 977 CA THR A 107 -17.143 14.017 -2.067 1.00 24.14 C ATOM 978 C THR A 107 -17.248 12.770 -2.934 1.00 24.71 C ATOM 979 O THR A 107 -16.708 12.719 -4.045 1.00 22.99 O ATOM 980 CB THR A 107 -18.355 14.928 -2.285 1.00 25.60 C ATOM 981 OG1 THR A 107 -18.316 15.422 -3.627 1.00 24.81 O ATOM 982 CG2 THR A 107 -18.292 16.130 -1.330 1.00 26.11 C ATOM 983 HG1 THR A 107 -18.347 14.660 -4.259 1.00 0.00 H ATOM 984 H THR A 107 -15.678 14.846 -3.402 1.00 0.00 H ATOM 985 N LEU A 108 -17.921 11.756 -2.387 1.00 25.77 N ATOM 986 CA LEU A 108 -18.338 10.563 -3.111 1.00 24.20 C ATOM 987 C LEU A 108 -19.855 10.586 -3.205 1.00 24.97 C ATOM 988 O LEU A 108 -20.529 10.766 -2.190 1.00 25.52 O ATOM 989 CB LEU A 108 -17.895 9.285 -2.397 1.00 23.34 C ATOM 990 CG LEU A 108 -16.451 8.799 -2.450 1.00 23.36 C ATOM 991 CD1 LEU A 108 -15.377 9.834 -1.983 1.00 22.14 C ATOM 992 CD2 LEU A 108 -16.350 7.470 -1.707 1.00 22.73 C ATOM 993 H LEU A 108 -18.164 11.822 -1.378 1.00 0.00 H ATOM 994 N GLN A 109 -20.391 10.396 -4.412 1.00 25.34 N ATOM 995 CA GLN A 109 -21.818 10.537 -4.645 1.00 25.82 C ATOM 996 C GLN A 109 -22.316 9.389 -5.510 1.00 26.79 C ATOM 997 O GLN A 109 -21.598 8.887 -6.379 1.00 25.76 O ATOM 998 CB GLN A 109 -22.159 11.881 -5.317 1.00 26.30 C ATOM 999 CG GLN A 109 -23.580 12.372 -5.030 1.00 29.07 C ATOM 1000 H GLN A 109 -19.771 10.140 -5.207 1.00 0.00 H ATOM 1001 N ARG A 110 -23.568 9.006 -5.281 1.00 25.78 N ATOM 1002 CA ARG A 110 -24.232 8.038 -6.122 1.00 27.98 C ATOM 1003 C ARG A 110 -25.474 8.593 -6.824 1.00 34.02 C ATOM 1004 O ARG A 110 -26.437 8.993 -6.175 1.00 37.43 O ATOM 1005 CB ARG A 110 -24.617 6.835 -5.290 1.00 27.49 C ATOM 1006 CG ARG A 110 -23.563 5.812 -5.346 1.00 27.64 C ATOM 1007 CD ARG A 110 -24.081 4.431 -5.065 1.00 25.44 C ATOM 1008 NE ARG A 110 -22.969 3.520 -5.259 1.00 27.23 N ATOM 1009 CZ ARG A 110 -22.716 2.431 -4.554 1.00 26.80 C ATOM 1010 NH1 ARG A 110 -23.502 2.070 -3.553 1.00 24.56 N ATOM 1011 NH2 ARG A 110 -21.650 1.709 -4.873 1.00 25.04 N ATOM 1012 HE ARG A 110 -22.306 3.746 -6.028 1.00 0.00 H ATOM 1013 HH12 ARG A 110 -23.289 1.210 -3.008 1.00 0.00 H ATOM 1014 HH11 ARG A 110 -24.333 2.646 -3.311 1.00 0.00 H ATOM 1015 HH22 ARG A 110 -21.426 0.847 -4.336 1.00 0.00 H ATOM 1016 HH21 ARG A 110 -21.038 2.005 -5.660 1.00 0.00 H ATOM 1017 H ARG A 110 -24.083 9.414 -4.475 1.00 0.00 H TER 1018 ARG A 110 HETATM 1019 O HOH 1 -25.299 -5.105 4.112 1.00 28.51 O HETATM 1020 O HOH 2 1.858 18.398 -5.898 1.00 37.30 O HETATM 1021 O HOH 3 0.703 20.306 4.795 1.00 36.48 O HETATM 1022 O HOH 4 1.348 15.671 -11.313 1.00 25.56 O HETATM 1023 O HOH 5 -7.680 7.438 -15.624 1.00 23.35 O HETATM 1024 O HOH 6 2.579 14.592 -9.481 1.00 30.08 O HETATM 1025 O HOH 7 5.409 18.868 -4.730 1.00 35.15 O HETATM 1026 O HOH 8 -2.576 21.193 -5.068 1.00 29.85 O HETATM 1027 O HOH 9 -2.173 17.436 -8.021 1.00 24.55 O HETATM 1028 O HOH 10 -27.942 8.246 8.528 1.00 25.09 O HETATM 1029 O HOH 11 -17.924 -3.635 2.763 1.00 33.69 O HETATM 1030 O HOH 12 -21.891 -4.260 1.342 1.00 28.37 O HETATM 1031 O HOH 13 -18.220 11.785 -11.954 1.00 22.71 O HETATM 1032 O HOH 14 -21.083 15.121 1.420 1.00 31.56 O HETATM 1033 O HOH 15 -14.118 5.062 -13.957 1.00 21.43 O HETATM 1034 O HOH 16 -14.069 12.543 5.532 1.00 27.29 O HETATM 1035 O HOH 17 -28.612 7.506 -6.736 1.00 31.05 O HETATM 1036 O HOH 18 -18.946 14.066 6.928 1.00 34.37 O HETATM 1037 O HOH 19 -6.287 1.467 4.373 1.00 27.37 O HETATM 1038 O HOH 20 -4.465 8.444 -16.328 1.00 24.04 O HETATM 1039 O HOH 21 5.440 12.822 -2.446 1.00 32.42 O HETATM 1040 O HOH 22 -19.620 6.239 14.778 1.00 37.47 O HETATM 1041 O HOH 23 -12.392 -11.802 3.585 1.00 31.24 O HETATM 1042 O HOH 24 -24.211 -3.259 10.153 1.00 31.58 O HETATM 1043 O HOH 25 -5.849 -2.569 6.717 1.00 28.22 O HETATM 1044 O HOH 26 -6.159 -6.530 -1.159 1.00 28.07 O HETATM 1045 O HOH 27 -16.937 17.923 -3.961 1.00 27.78 O HETATM 1046 O HOH 28 -26.571 13.246 0.326 1.00 32.17 O HETATM 1047 O HOH 29 -14.155 19.511 -1.407 1.00 33.97 O HETATM 1048 O HOH 30 -18.662 13.895 -6.097 1.00 26.66 O HETATM 1049 O HOH 31 -6.960 4.362 -16.070 1.00 23.77 O HETATM 1050 O HOH 32 -13.044 19.123 -12.719 1.00 23.17 O HETATM 1051 O HOH 33 3.399 10.334 -13.676 1.00 32.93 O HETATM 1052 O HOH 34 -1.064 5.272 0.166 1.00 32.48 O HETATM 1053 O HOH 35 -11.716 18.072 -14.336 1.00 22.71 O HETATM 1054 O HOH 36 -14.899 18.909 3.889 1.00 44.90 O HETATM 1055 O HOH 37 -21.928 0.297 -8.700 1.00 22.86 O HETATM 1056 O HOH 38 1.152 6.102 -15.119 1.00 43.08 O HETATM 1057 O HOH 39 -29.956 8.915 -0.022 1.00 29.17 O HETATM 1058 O HOH 40 -3.445 4.180 -17.064 1.00 33.34 O HETATM 1059 O HOH 41 -20.741 18.210 -1.586 1.00 28.12 O HETATM 1060 O HOH 42 -8.223 4.342 17.098 1.00 34.99 O HETATM 1061 O HOH 43 -4.969 -2.000 -3.204 1.00 29.01 O HETATM 1062 O HOH 44 3.301 20.707 4.108 1.00 28.25 O HETATM 1063 O HOH 45 8.480 7.242 -7.561 1.00 38.21 O HETATM 1064 O HOH 46 -1.308 5.454 -15.709 1.00 28.57 O HETATM 1065 O HOH 47 -15.792 -3.065 12.161 1.00 35.43 O HETATM 1066 F1 UNN A 48 -6.920 17.263 -7.669 1.00 -0.19 F HETATM 1067 C2 UNN A 48 -6.427 16.083 -7.271 1.00 0.16 C HETATM 1068 C1 UNN A 48 -5.134 16.043 -6.798 1.00 0.16 C HETATM 1069 O1 UNN A 48 -4.390 17.169 -6.742 1.00 -0.33 O HETATM 1070 H1 UNN A 48 -4.300 17.532 -7.615 1.00 0.25 H HETATM 1071 C UNN A 48 -4.606 14.839 -6.381 1.00 0.16 C HETATM 1072 C5 UNN A 48 -5.349 13.680 -6.426 1.00 -0.03 C HETATM 1073 C4 UNN A 48 -6.665 13.718 -6.880 1.00 -0.04 C HETATM 1074 C3 UNN A 48 -7.190 14.932 -7.335 1.00 -0.03 C HETATM 1075 H2 UNN A 48 -8.196 14.970 -7.738 1.00 0.05 H HETATM 1076 C6 UNN A 48 -7.363 12.451 -6.941 1.00 -0.05 C HETATM 1077 C7 UNN A 48 -8.596 12.233 -7.519 1.00 0.07 C HETATM 1078 C9 UNN A 48 -9.180 10.878 -7.609 1.00 0.25 C HETATM 1079 O UNN A 48 -8.698 9.840 -7.204 1.00 -0.36 O HETATM 1080 N1 UNN A 48 -10.361 11.039 -8.220 1.00 -0.19 N HETATM 1081 C10 UNN A 48 -11.303 9.969 -8.520 1.00 0.06 C HETATM 1082 H5 UNN A 48 -10.882 9.007 -8.191 1.00 0.06 H HETATM 1083 H6 UNN A 48 -11.489 9.937 -9.604 1.00 0.06 H HETATM 1084 H7 UNN A 48 -12.249 10.155 -7.991 1.00 0.06 H HETATM 1085 C8 UNN A 48 -10.539 12.371 -8.484 1.00 0.13 C HETATM 1086 N UNN A 48 -9.520 13.087 -8.088 1.00 -0.31 N HETATM 1087 C11 UNN A 48 -11.795 12.874 -9.152 1.00 0.02 C HETATM 1088 H8 UNN A 48 -11.735 13.966 -9.270 1.00 0.05 H HETATM 1089 H9 UNN A 48 -12.667 12.619 -8.532 1.00 0.05 H HETATM 1090 H10 UNN A 48 -11.898 12.403 -10.141 1.00 0.05 H HETATM 1091 H4 UNN A 48 -6.869 11.592 -6.489 1.00 0.06 H HETATM 1092 H3 UNN A 48 -4.910 12.741 -6.109 1.00 0.05 H HETATM 1093 F UNN A 48 -3.353 14.827 -5.920 1.00 -0.19 F CONECT 1 2 8 9 10 CONECT 8 1 CONECT 9 1 CONECT 10 1 CONECT 1066 1067 CONECT 1067 1066 1068 1074 CONECT 1068 1067 1069 1071 CONECT 1069 1068 1070 CONECT 1070 1069 CONECT 1071 1068 1072 1093 CONECT 1072 1071 1073 1092 CONECT 1073 1072 1074 1076 CONECT 1074 1067 1073 1075 CONECT 1075 1074 CONECT 1076 1073 1077 1091 CONECT 1077 1076 1078 1086 CONECT 1078 1077 1079 1080 CONECT 1079 1078 CONECT 1080 1078 1081 1085 CONECT 1081 1080 1082 1083 1084 CONECT 1082 1081 CONECT 1083 1081 CONECT 1084 1081 CONECT 1085 1080 1086 1087 CONECT 1086 1077 1085 CONECT 1087 1085 1088 1089 1090 CONECT 1088 1087 CONECT 1089 1087 CONECT 1090 1087 CONECT 1091 1076 CONECT 1092 1072 CONECT 1093 1071 MASTER 0 0 0 0 0 0 0 0 1092 1 32 9 END
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Related entries of code: 6czi
Entries with 90% protein sequence similarity cutoff in PDBbind
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Protein Sequence Similarity
No similar entries are found!
Complexes with the same small molecule ligand
PDB Code
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Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
6czi
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
mFAP1
Ligand Name
38E
EC.Number
E.C.-.-.-.-
Resolution
2.3(Å)
Affinity (Kd/Ki/IC50)
Kd=0.56uM
Release Year
2018
Protein/NA Sequence
Check fasta file
Primary Reference
(2018) Nature Vol. 561: pp. 485-491
Ligand Properties
Formula
C
1
2
H
1
0
F
2
N
2
O
2
Molecular Weight
252.217
Exact Mass
252.071
No. of atoms
28
No. of bonds
29
Polar Surface Area
52.9
LOGP Value
1.36 (
Computed with XLOGP3
)
1.28 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 2
No. of Nitrogen and Oxygen Atoms: 4
No. of Rings: 2
Canonical SMILES
CC1=N/C(=C\c2cc(F)c(c(c2)F)O)/C(=O)N1C
InChI String
InChI=1S/C12H10F2N2O2/c1-6-15-10(12(18)16(6)2)5-7-3-8(13)11(17)9(14)4-7/h3-5,17H,1-2H3/b10-5-
Links to External Databases
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PDBsum
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Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
No matched UniProt accession number (AC) found!
Entrez Gene ID
No matched NCBI Entrez Gene ID found!
ASD
Information of known allosteric effects of PDB entries
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