Browse entries in the PDBbind-CN Database
HEADER 6T1J_COMPLEX COMPND 6T1J_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 143 ASP ASN GLN CYS THR VAL GLN VAL ARG LEU GLU LEU GLY SEQRES 2 A 143 HIS ARG ALA GLN LEU ARG LYS LYS PRO THR THR GLU GLY SEQRES 3 A 143 PHE THR HIS ASP TRP MET VAL PHE VAL ARG GLY PRO GLU SEQRES 4 A 143 GLN CYS ASP ILE GLN HIS PHE VAL GLU LYS VAL VAL PHE SEQRES 5 A 143 TRP LEU HIS ASP SER PHE PRO LYS PRO ARG ARG VAL CYS SEQRES 6 A 143 LYS GLU PRO PRO TYR LYS VAL GLU GLU SER GLY TYR ALA SEQRES 7 A 143 GLY PHE ILE MET PRO ILE GLU VAL HIS PHE LYS ASN LYS SEQRES 8 A 143 GLU GLU PRO ARG LYS VAL CYS PHE THR TYR ASP LEU PHE SEQRES 9 A 143 LEU ASN LEU GLU GLY ASN PRO PRO VAL ASN HIS LEU ARG SEQRES 10 A 143 CYS GLU LYS LEU THR PHE ASN ASN PRO THR THR GLU PHE SEQRES 11 A 143 ARG TYR LYS LEU LEU ARG ALA GLY GLY VAL MET VAL MET HET M A 7T 58 ATOM 1 N ASP A 2 12.660 -36.325 13.153 1.00 92.45 N ATOM 2 CA ASP A 2 11.430 -36.722 12.418 1.00 92.11 C ATOM 3 C ASP A 2 10.296 -35.711 12.698 1.00 91.17 C ATOM 4 O ASP A 2 9.163 -35.945 12.218 1.00 90.92 O ATOM 5 CB ASP A 2 11.026 -38.148 12.794 1.00 93.48 C ATOM 6 HN3 ASP A 2 12.462 -36.307 14.174 1.00 0.00 H ATOM 7 HN2 ASP A 2 12.959 -35.379 12.840 1.00 0.00 H ATOM 8 HN1 ASP A 2 13.416 -37.012 12.957 1.00 0.00 H ATOM 9 N ASN A 3 10.595 -34.620 13.416 1.00 90.44 N ATOM 10 CA ASN A 3 9.596 -33.627 13.906 1.00 91.68 C ATOM 11 C ASN A 3 10.085 -32.206 13.566 1.00 88.79 C ATOM 12 O ASN A 3 10.049 -31.348 14.452 1.00 94.26 O ATOM 13 CB ASN A 3 9.334 -33.798 15.411 1.00 93.89 C ATOM 14 CG ASN A 3 8.138 -33.008 15.925 1.00 98.82 C ATOM 15 OD1 ASN A 3 7.523 -32.223 15.193 1.00 95.46 O ATOM 16 ND2 ASN A 3 7.785 -33.223 17.184 1.00103.22 N ATOM 17 HD22 ASN A 3 8.327 -33.891 17.769 1.00 0.00 H ATOM 18 HD21 ASN A 3 6.966 -32.724 17.587 1.00 0.00 H ATOM 19 H ASN A 3 11.595 -34.454 13.648 1.00 0.00 H ATOM 20 N GLN A 4 10.545 -31.984 12.332 1.00 86.69 N ATOM 21 CA GLN A 4 10.751 -30.628 11.742 1.00 86.03 C ATOM 22 C GLN A 4 9.434 -30.162 11.128 1.00 84.34 C ATOM 23 O GLN A 4 8.763 -30.989 10.530 1.00 82.98 O ATOM 24 CB GLN A 4 11.824 -30.668 10.658 1.00 88.64 C ATOM 25 CG GLN A 4 13.187 -31.110 11.163 1.00 93.70 C ATOM 26 CD GLN A 4 14.058 -29.929 11.505 1.00 93.92 C ATOM 27 OE1 GLN A 4 14.299 -29.049 10.679 1.00 99.06 O ATOM 28 NE2 GLN A 4 14.514 -29.883 12.745 1.00 94.24 N ATOM 29 HE22 GLN A 4 14.286 -30.648 13.411 1.00 0.00 H ATOM 30 HE21 GLN A 4 15.100 -29.082 13.054 1.00 0.00 H ATOM 31 H GLN A 4 10.775 -32.810 11.743 1.00 0.00 H ATOM 32 N CYS A 5 9.090 -28.884 11.239 1.00 78.04 N ATOM 33 CA CYS A 5 7.858 -28.339 10.620 1.00 79.60 C ATOM 34 C CYS A 5 7.886 -26.820 10.600 1.00 74.58 C ATOM 35 O CYS A 5 8.248 -26.214 11.627 1.00 74.68 O ATOM 36 CB CYS A 5 6.614 -28.805 11.356 1.00 84.97 C ATOM 37 SG CYS A 5 6.075 -27.650 12.636 1.00 93.22 S ATOM 38 H CYS A 5 9.706 -28.243 11.779 1.00 0.00 H ATOM 39 N THR A 6 7.423 -26.249 9.495 1.00 66.97 N ATOM 40 CA THR A 6 7.360 -24.804 9.241 1.00 62.85 C ATOM 41 C THR A 6 5.899 -24.424 9.010 1.00 61.33 C ATOM 42 O THR A 6 5.234 -25.125 8.231 1.00 62.87 O ATOM 43 CB THR A 6 8.286 -24.442 8.084 1.00 63.27 C ATOM 44 OG1 THR A 6 9.617 -24.483 8.608 1.00 66.12 O ATOM 45 CG2 THR A 6 7.998 -23.085 7.487 1.00 62.67 C ATOM 46 HG1 THR A 6 9.699 -23.830 9.348 1.00 0.00 H ATOM 47 H THR A 6 7.075 -26.879 8.744 1.00 0.00 H ATOM 48 N VAL A 7 5.407 -23.425 9.747 1.00 55.87 N ATOM 49 CA VAL A 7 3.985 -22.987 9.744 1.00 55.33 C ATOM 50 C VAL A 7 3.941 -21.531 9.277 1.00 56.14 C ATOM 51 O VAL A 7 4.584 -20.686 9.919 1.00 55.16 O ATOM 52 CB VAL A 7 3.350 -23.170 11.135 1.00 54.30 C ATOM 53 CG1 VAL A 7 2.002 -22.494 11.245 1.00 54.76 C ATOM 54 CG2 VAL A 7 3.233 -24.640 11.506 1.00 58.42 C ATOM 55 H VAL A 7 6.067 -22.915 10.369 1.00 0.00 H ATOM 56 N GLN A 8 3.245 -21.262 8.175 1.00 57.12 N ATOM 57 CA GLN A 8 3.025 -19.890 7.654 1.00 57.07 C ATOM 58 C GLN A 8 1.660 -19.373 8.106 1.00 52.04 C ATOM 59 O GLN A 8 0.682 -20.120 8.014 1.00 50.07 O ATOM 60 CB GLN A 8 3.123 -19.870 6.141 1.00 60.78 C ATOM 61 CG GLN A 8 4.544 -19.955 5.648 1.00 64.77 C ATOM 62 CD GLN A 8 4.635 -19.633 4.184 1.00 69.46 C ATOM 63 OE1 GLN A 8 5.476 -18.855 3.760 1.00 75.74 O ATOM 64 NE2 GLN A 8 3.734 -20.203 3.403 1.00 72.25 N ATOM 65 HE22 GLN A 8 3.036 -20.860 3.807 1.00 0.00 H ATOM 66 HE21 GLN A 8 3.723 -19.995 2.384 1.00 0.00 H ATOM 67 H GLN A 8 2.832 -22.058 7.649 1.00 0.00 H ATOM 68 N VAL A 9 1.623 -18.138 8.584 1.00 48.42 N ATOM 69 CA VAL A 9 0.384 -17.355 8.822 1.00 48.38 C ATOM 70 C VAL A 9 0.496 -16.047 8.051 1.00 48.50 C ATOM 71 O VAL A 9 1.611 -15.621 7.765 1.00 47.13 O ATOM 72 CB VAL A 9 0.145 -17.101 10.320 1.00 48.06 C ATOM 73 CG1 VAL A 9 -0.144 -18.391 11.064 1.00 53.34 C ATOM 74 CG2 VAL A 9 1.298 -16.356 10.959 1.00 47.80 C ATOM 75 H VAL A 9 2.530 -17.682 8.810 1.00 0.00 H ATOM 76 N ARG A 10 -0.631 -15.447 7.728 1.00 50.79 N ATOM 77 CA ARG A 10 -0.697 -14.162 7.001 1.00 50.66 C ATOM 78 C ARG A 10 -1.254 -13.086 7.924 1.00 45.75 C ATOM 79 O ARG A 10 -2.085 -13.398 8.761 1.00 49.39 O ATOM 80 CB ARG A 10 -1.512 -14.333 5.719 1.00 56.30 C ATOM 81 CG ARG A 10 -0.647 -14.653 4.511 1.00 61.21 C ATOM 82 CD ARG A 10 -1.135 -15.785 3.661 1.00 69.77 C ATOM 83 NE ARG A 10 -0.052 -16.259 2.800 1.00 78.56 N ATOM 84 CZ ARG A 10 -0.152 -17.262 1.936 1.00 82.78 C ATOM 85 NH1 ARG A 10 -1.289 -17.929 1.816 1.00 85.82 N ATOM 86 NH2 ARG A 10 0.884 -17.588 1.186 1.00 85.31 N ATOM 87 HE ARG A 10 0.865 -15.774 2.870 1.00 0.00 H ATOM 88 HH12 ARG A 10 -1.362 -18.714 1.138 1.00 0.00 H ATOM 89 HH11 ARG A 10 -2.109 -17.668 2.400 1.00 0.00 H ATOM 90 HH22 ARG A 10 0.809 -18.373 0.508 1.00 0.00 H ATOM 91 HH21 ARG A 10 1.776 -17.060 1.273 1.00 0.00 H ATOM 92 H ARG A 10 -1.525 -15.903 8.000 1.00 0.00 H ATOM 93 N LEU A 11 -0.700 -11.892 7.824 1.00 43.81 N ATOM 94 CA LEU A 11 -1.198 -10.654 8.451 1.00 41.90 C ATOM 95 C LEU A 11 -1.478 -9.652 7.346 1.00 40.66 C ATOM 96 O LEU A 11 -0.718 -9.627 6.375 1.00 39.85 O ATOM 97 CB LEU A 11 -0.137 -10.104 9.399 1.00 42.17 C ATOM 98 CG LEU A 11 0.059 -10.875 10.688 1.00 43.22 C ATOM 99 CD1 LEU A 11 1.032 -10.145 11.598 1.00 41.20 C ATOM 100 CD2 LEU A 11 -1.268 -11.107 11.387 1.00 45.03 C ATOM 101 H LEU A 11 0.165 -11.818 7.252 1.00 0.00 H ATOM 102 N GLU A 12 -2.487 -8.830 7.537 1.00 39.52 N ATOM 103 CA GLU A 12 -2.765 -7.651 6.697 1.00 40.12 C ATOM 104 C GLU A 12 -2.649 -6.415 7.572 1.00 37.77 C ATOM 105 O GLU A 12 -3.337 -6.348 8.613 1.00 37.09 O ATOM 106 CB GLU A 12 -4.134 -7.803 6.048 1.00 43.05 C ATOM 107 CG GLU A 12 -4.175 -8.960 5.065 1.00 45.29 C ATOM 108 CD GLU A 12 -5.521 -9.289 4.451 1.00 48.01 C ATOM 109 OE1 GLU A 12 -6.488 -8.563 4.700 1.00 49.54 O ATOM 110 OE2 GLU A 12 -5.586 -10.265 3.723 1.00 53.93 O ATOM 111 H GLU A 12 -3.130 -9.024 8.331 1.00 0.00 H ATOM 112 N LEU A 13 -1.675 -5.570 7.270 1.00 38.68 N ATOM 113 CA LEU A 13 -1.597 -4.188 7.800 1.00 39.13 C ATOM 114 C LEU A 13 -2.241 -3.264 6.774 1.00 38.75 C ATOM 115 O LEU A 13 -2.056 -3.483 5.586 1.00 40.24 O ATOM 116 CB LEU A 13 -0.138 -3.810 8.031 1.00 41.84 C ATOM 117 CG LEU A 13 0.550 -4.508 9.194 1.00 46.46 C ATOM 118 CD1 LEU A 13 0.686 -6.002 8.946 1.00 46.50 C ATOM 119 CD2 LEU A 13 1.908 -3.895 9.442 1.00 49.32 C ATOM 120 H LEU A 13 -0.925 -5.893 6.627 1.00 0.00 H ATOM 121 N GLY A 14 -2.898 -2.228 7.213 1.00 37.84 N ATOM 122 CA GLY A 14 -3.497 -1.283 6.283 1.00 37.57 C ATOM 123 C GLY A 14 -3.859 -0.013 6.960 1.00 37.07 C ATOM 124 O GLY A 14 -3.788 0.054 8.217 1.00 33.14 O ATOM 125 H GLY A 14 -2.995 -2.075 8.237 1.00 0.00 H ATOM 126 N HIS A 15 -4.338 0.935 6.186 1.00 37.65 N ATOM 127 CA HIS A 15 -4.837 2.216 6.711 1.00 38.40 C ATOM 128 C HIS A 15 -5.752 2.861 5.701 1.00 37.38 C ATOM 129 O HIS A 15 -5.711 2.497 4.499 1.00 36.47 O ATOM 130 CB HIS A 15 -3.656 3.113 7.147 1.00 39.05 C ATOM 131 CG HIS A 15 -3.036 3.911 6.050 1.00 40.06 C ATOM 132 ND1 HIS A 15 -2.253 3.334 5.074 1.00 39.28 N ATOM 133 CD2 HIS A 15 -3.035 5.255 5.808 1.00 39.17 C ATOM 134 CE1 HIS A 15 -1.784 4.288 4.274 1.00 42.54 C ATOM 135 NE2 HIS A 15 -2.275 5.473 4.695 1.00 40.69 N ATOM 136 H HIS A 15 -4.366 0.773 5.159 1.00 0.00 H ATOM 137 N ARG A 16 -6.602 3.704 6.204 1.00 37.03 N ATOM 138 CA ARG A 16 -7.519 4.527 5.419 1.00 41.72 C ATOM 139 C ARG A 16 -7.366 5.941 5.905 1.00 39.85 C ATOM 140 O ARG A 16 -7.145 6.126 7.113 1.00 39.62 O ATOM 141 CB ARG A 16 -8.958 4.041 5.596 1.00 44.75 C ATOM 142 CG ARG A 16 -9.174 2.608 5.146 1.00 50.25 C ATOM 143 CD ARG A 16 -10.587 2.406 4.643 1.00 59.22 C ATOM 144 NE ARG A 16 -11.420 1.806 5.663 1.00 67.98 N ATOM 145 CZ ARG A 16 -11.421 0.512 5.961 1.00 73.15 C ATOM 146 NH1 ARG A 16 -12.198 0.057 6.929 1.00 74.70 N ATOM 147 NH2 ARG A 16 -10.645 -0.326 5.291 1.00 75.64 N ATOM 148 HE ARG A 16 -12.059 2.429 6.197 1.00 0.00 H ATOM 149 HH12 ARG A 16 -12.199 -0.957 7.162 1.00 0.00 H ATOM 150 HH11 ARG A 16 -12.809 0.713 7.457 1.00 0.00 H ATOM 151 HH22 ARG A 16 -10.648 -1.339 5.527 1.00 0.00 H ATOM 152 HH21 ARG A 16 -10.033 0.029 4.529 1.00 0.00 H ATOM 153 H ARG A 16 -6.632 3.800 7.239 1.00 0.00 H ATOM 154 N ALA A 17 -7.459 6.895 5.011 1.00 40.93 N ATOM 155 CA ALA A 17 -7.370 8.324 5.350 1.00 40.92 C ATOM 156 C ALA A 17 -8.201 9.110 4.354 1.00 42.50 C ATOM 157 O ALA A 17 -8.227 8.747 3.160 1.00 40.76 O ATOM 158 CB ALA A 17 -5.923 8.761 5.362 1.00 39.49 C ATOM 159 H ALA A 17 -7.602 6.630 4.016 1.00 0.00 H ATOM 160 N GLN A 18 -8.876 10.122 4.835 1.00 47.15 N ATOM 161 CA GLN A 18 -9.745 10.969 4.008 1.00 54.43 C ATOM 162 C GLN A 18 -9.664 12.380 4.541 1.00 55.05 C ATOM 163 O GLN A 18 -9.409 12.544 5.779 1.00 53.10 O ATOM 164 CB GLN A 18 -11.173 10.448 4.052 1.00 58.99 C ATOM 165 CG GLN A 18 -11.776 10.551 5.438 1.00 63.77 C ATOM 166 CD GLN A 18 -13.093 9.834 5.555 1.00 71.50 C ATOM 167 OE1 GLN A 18 -13.403 8.933 4.774 1.00 76.07 O ATOM 168 NE2 GLN A 18 -13.873 10.223 6.555 1.00 73.35 N ATOM 169 HE22 GLN A 18 -13.565 10.989 7.187 1.00 0.00 H ATOM 170 HE21 GLN A 18 -14.793 9.762 6.707 1.00 0.00 H ATOM 171 H GLN A 18 -8.793 10.337 5.849 1.00 0.00 H ATOM 172 N LEU A 19 -9.880 13.350 3.665 1.00 58.30 N ATOM 173 CA LEU A 19 -9.931 14.783 4.024 1.00 63.03 C ATOM 174 C LEU A 19 -11.286 15.051 4.675 1.00 61.92 C ATOM 175 O LEU A 19 -12.312 14.636 4.099 1.00 60.63 O ATOM 176 CB LEU A 19 -9.716 15.630 2.764 1.00 65.75 C ATOM 177 CG LEU A 19 -9.485 17.121 3.011 1.00 73.26 C ATOM 178 CD1 LEU A 19 -8.176 17.357 3.748 1.00 73.91 C ATOM 179 CD2 LEU A 19 -9.512 17.908 1.703 1.00 77.04 C ATOM 180 H LEU A 19 -10.022 13.089 2.668 1.00 0.00 H ATOM 181 N ARG A 20 -11.285 15.585 5.886 1.00 60.16 N ATOM 182 CA ARG A 20 -12.522 16.068 6.535 1.00 64.03 C ATOM 183 C ARG A 20 -13.146 17.135 5.616 1.00 62.10 C ATOM 184 O ARG A 20 -12.383 17.948 5.056 1.00 62.27 O ATOM 185 CB ARG A 20 -12.209 16.591 7.940 1.00 63.30 C ATOM 186 CG ARG A 20 -11.534 15.560 8.833 1.00 61.43 C ATOM 187 CD ARG A 20 -11.435 15.993 10.276 1.00 61.59 C ATOM 188 NE ARG A 20 -12.715 16.473 10.759 1.00 62.86 N ATOM 189 CZ ARG A 20 -13.676 15.709 11.272 1.00 63.19 C ATOM 190 NH1 ARG A 20 -14.820 16.263 11.649 1.00 62.67 N ATOM 191 NH2 ARG A 20 -13.502 14.399 11.399 1.00 59.23 N ATOM 192 HE ARG A 20 -12.896 17.495 10.700 1.00 0.00 H ATOM 193 HH12 ARG A 20 -15.576 15.673 12.051 1.00 0.00 H ATOM 194 HH11 ARG A 20 -14.961 17.288 11.543 1.00 0.00 H ATOM 195 HH22 ARG A 20 -14.259 13.810 11.801 1.00 0.00 H ATOM 196 HH21 ARG A 20 -12.608 13.961 11.096 1.00 0.00 H ATOM 197 H ARG A 20 -10.384 15.668 6.398 1.00 0.00 H ATOM 198 N LYS A 21 -14.456 17.053 5.376 1.00 63.72 N ATOM 199 CA LYS A 21 -15.264 18.142 4.750 1.00 67.55 C ATOM 200 C LYS A 21 -14.784 19.499 5.279 1.00 68.15 C ATOM 201 O LYS A 21 -14.483 20.380 4.444 1.00 67.07 O ATOM 202 CB LYS A 21 -16.753 17.939 5.031 1.00 68.89 C ATOM 203 CG LYS A 21 -17.442 16.919 4.132 1.00 72.22 C ATOM 204 CD LYS A 21 -18.953 17.019 4.156 1.00 76.00 C ATOM 205 CE LYS A 21 -19.645 15.758 3.678 1.00 78.07 C ATOM 206 NZ LYS A 21 -19.596 14.676 4.698 1.00 78.71 N ATOM 207 HZ1 LYS A 21 -18.604 14.444 4.908 1.00 0.00 H ATOM 208 HZ2 LYS A 21 -20.069 14.998 5.566 1.00 0.00 H ATOM 209 HZ3 LYS A 21 -20.080 13.832 4.330 1.00 0.00 H ATOM 210 H LYS A 21 -14.946 16.175 5.642 1.00 0.00 H ATOM 211 N LYS A 22 -14.674 19.645 6.610 1.00 70.52 N ATOM 212 CA LYS A 22 -14.026 20.815 7.276 1.00 73.95 C ATOM 213 C LYS A 22 -12.979 20.321 8.270 1.00 70.54 C ATOM 214 O LYS A 22 -13.185 19.318 8.943 1.00 68.45 O ATOM 215 CB LYS A 22 -15.064 21.685 7.995 1.00 79.26 C ATOM 216 CG LYS A 22 -14.550 23.051 8.460 1.00 86.61 C ATOM 217 CD LYS A 22 -15.525 23.813 9.364 1.00 88.51 C ATOM 218 CE LYS A 22 -14.878 24.940 10.150 1.00 88.89 C ATOM 219 NZ LYS A 22 -15.199 26.266 9.577 1.00 91.00 N ATOM 220 HZ1 LYS A 22 -14.854 26.311 8.597 1.00 0.00 H ATOM 221 HZ2 LYS A 22 -16.229 26.408 9.590 1.00 0.00 H ATOM 222 HZ3 LYS A 22 -14.738 27.007 10.142 1.00 0.00 H ATOM 223 H LYS A 22 -15.065 18.895 7.216 1.00 0.00 H ATOM 224 N PRO A 23 -11.832 21.022 8.413 1.00 68.92 N ATOM 225 CA PRO A 23 -10.903 20.741 9.507 1.00 69.51 C ATOM 226 C PRO A 23 -11.597 20.785 10.878 1.00 68.80 C ATOM 227 O PRO A 23 -12.639 21.419 10.996 1.00 67.58 O ATOM 228 CB PRO A 23 -9.839 21.837 9.372 1.00 71.05 C ATOM 229 CG PRO A 23 -9.859 22.184 7.885 1.00 71.28 C ATOM 230 CD PRO A 23 -11.310 22.018 7.469 1.00 72.01 C ATOM 231 N THR A 24 -11.056 20.050 11.854 1.00 66.27 N ATOM 232 CA THR A 24 -11.464 20.140 13.276 1.00 62.43 C ATOM 233 C THR A 24 -11.028 21.501 13.811 1.00 65.02 C ATOM 234 O THR A 24 -10.151 22.169 13.135 1.00 56.21 O ATOM 235 CB THR A 24 -10.876 19.010 14.133 1.00 60.88 C ATOM 236 OG1 THR A 24 -9.488 19.287 14.314 1.00 57.37 O ATOM 237 CG2 THR A 24 -11.076 17.624 13.536 1.00 59.99 C ATOM 238 HG1 THR A 24 -9.079 18.573 14.865 1.00 0.00 H ATOM 239 H THR A 24 -10.305 19.376 11.601 1.00 0.00 H ATOM 240 N THR A 25 -11.641 21.916 14.931 1.00 68.46 N ATOM 241 CA THR A 25 -11.156 22.966 15.879 1.00 70.21 C ATOM 242 C THR A 25 -9.626 23.037 15.859 1.00 68.10 C ATOM 243 O THR A 25 -9.080 24.157 15.704 1.00 67.28 O ATOM 244 CB THR A 25 -11.614 22.655 17.312 1.00 74.36 C ATOM 245 OG1 THR A 25 -11.132 21.346 17.633 1.00 76.97 O ATOM 246 CG2 THR A 25 -13.119 22.716 17.492 1.00 76.43 C ATOM 247 HG1 THR A 25 -11.511 20.691 16.995 1.00 0.00 H ATOM 248 H THR A 25 -12.547 21.460 15.163 1.00 0.00 H ATOM 249 N GLU A 26 -8.974 21.890 16.058 1.00 67.73 N ATOM 250 CA GLU A 26 -7.516 21.764 16.314 1.00 68.47 C ATOM 251 C GLU A 26 -6.737 21.968 15.016 1.00 67.36 C ATOM 252 O GLU A 26 -5.466 21.924 15.068 1.00 70.23 O ATOM 253 CB GLU A 26 -7.209 20.395 16.914 1.00 72.06 C ATOM 254 CG GLU A 26 -7.385 20.362 18.409 1.00 76.62 C ATOM 255 CD GLU A 26 -6.560 21.423 19.104 1.00 83.28 C ATOM 256 OE1 GLU A 26 -5.432 21.724 18.603 1.00 85.91 O ATOM 257 OE2 GLU A 26 -7.055 21.998 20.101 1.00 85.35 O ATOM 258 H GLU A 26 -9.532 21.013 16.032 1.00 0.00 H ATOM 259 N GLY A 27 -7.449 22.176 13.902 1.00 62.50 N ATOM 260 CA GLY A 27 -6.851 22.291 12.557 1.00 62.68 C ATOM 261 C GLY A 27 -6.371 20.950 12.039 1.00 57.61 C ATOM 262 O GLY A 27 -5.455 20.935 11.192 1.00 57.23 O ATOM 263 H GLY A 27 -8.482 22.261 13.989 1.00 0.00 H ATOM 264 N PHE A 28 -6.963 19.861 12.534 1.00 55.88 N ATOM 265 CA PHE A 28 -6.790 18.489 12.001 1.00 52.91 C ATOM 266 C PHE A 28 -7.634 18.354 10.744 1.00 49.57 C ATOM 267 O PHE A 28 -8.845 18.537 10.817 1.00 49.29 O ATOM 268 CB PHE A 28 -7.180 17.439 13.044 1.00 56.06 C ATOM 269 CG PHE A 28 -6.431 17.540 14.346 1.00 58.59 C ATOM 270 CD1 PHE A 28 -5.156 18.079 14.392 1.00 59.16 C ATOM 271 CD2 PHE A 28 -6.987 17.055 15.522 1.00 63.15 C ATOM 272 CE1 PHE A 28 -4.475 18.184 15.593 1.00 63.40 C ATOM 273 CE2 PHE A 28 -6.295 17.141 16.719 1.00 64.37 C ATOM 274 CZ PHE A 28 -5.044 17.707 16.753 1.00 65.10 C ATOM 275 H PHE A 28 -7.591 19.984 13.353 1.00 0.00 H ATOM 276 N THR A 29 -6.984 18.065 9.628 1.00 46.69 N ATOM 277 CA THR A 29 -7.560 18.109 8.272 1.00 46.65 C ATOM 278 C THR A 29 -8.087 16.721 7.885 1.00 45.89 C ATOM 279 O THR A 29 -9.036 16.653 7.073 1.00 47.80 O ATOM 280 CB THR A 29 -6.509 18.619 7.296 1.00 46.09 C ATOM 281 OG1 THR A 29 -5.311 17.882 7.561 1.00 44.55 O ATOM 282 CG2 THR A 29 -6.254 20.101 7.452 1.00 49.48 C ATOM 283 HG1 THR A 29 -5.482 16.917 7.423 1.00 0.00 H ATOM 284 H THR A 29 -5.986 17.784 9.715 1.00 0.00 H ATOM 285 N HIS A 30 -7.549 15.658 8.486 1.00 45.58 N ATOM 286 CA HIS A 30 -7.795 14.257 8.047 1.00 43.22 C ATOM 287 C HIS A 30 -8.294 13.416 9.193 1.00 43.34 C ATOM 288 O HIS A 30 -7.913 13.680 10.350 1.00 42.18 O ATOM 289 CB HIS A 30 -6.543 13.607 7.465 1.00 43.29 C ATOM 290 CG HIS A 30 -6.105 14.186 6.167 1.00 43.28 C ATOM 291 ND1 HIS A 30 -5.477 15.421 6.086 1.00 44.01 N ATOM 292 CD2 HIS A 30 -6.109 13.673 4.915 1.00 43.23 C ATOM 293 CE1 HIS A 30 -5.141 15.648 4.824 1.00 45.86 C ATOM 294 NE2 HIS A 30 -5.498 14.577 4.094 1.00 44.35 N ATOM 295 H HIS A 30 -6.926 15.816 9.303 1.00 0.00 H ATOM 296 N ASP A 31 -9.151 12.465 8.850 1.00 44.30 N ATOM 297 CA ASP A 31 -9.425 11.235 9.618 1.00 44.99 C ATOM 298 C ASP A 31 -8.594 10.130 9.012 1.00 41.62 C ATOM 299 O ASP A 31 -8.569 10.014 7.752 1.00 41.62 O ATOM 300 CB ASP A 31 -10.910 10.855 9.566 1.00 45.36 C ATOM 301 CG ASP A 31 -11.829 11.918 10.148 1.00 50.50 C ATOM 302 OD1 ASP A 31 -11.333 12.755 10.943 1.00 50.57 O ATOM 303 OD2 ASP A 31 -13.035 11.890 9.822 1.00 53.15 O ATOM 304 H ASP A 31 -9.676 12.597 7.962 1.00 0.00 H ATOM 305 N TRP A 32 -8.011 9.301 9.846 1.00 41.60 N ATOM 306 CA TRP A 32 -7.336 8.073 9.383 1.00 39.78 C ATOM 307 C TRP A 32 -7.548 6.919 10.364 1.00 37.50 C ATOM 308 O TRP A 32 -7.844 7.147 11.582 1.00 35.86 O ATOM 309 CB TRP A 32 -5.846 8.359 9.110 1.00 39.58 C ATOM 310 CG TRP A 32 -5.079 8.922 10.262 1.00 38.87 C ATOM 311 CD1 TRP A 32 -4.600 10.190 10.384 1.00 39.42 C ATOM 312 CD2 TRP A 32 -4.544 8.188 11.376 1.00 40.42 C ATOM 313 NE1 TRP A 32 -3.866 10.321 11.532 1.00 39.40 N ATOM 314 CE2 TRP A 32 -3.792 9.104 12.151 1.00 40.71 C ATOM 315 CE3 TRP A 32 -4.629 6.850 11.795 1.00 39.45 C ATOM 316 CZ2 TRP A 32 -3.137 8.725 13.321 1.00 39.99 C ATOM 317 CZ3 TRP A 32 -4.048 6.492 12.991 1.00 40.36 C ATOM 318 CH2 TRP A 32 -3.272 7.408 13.721 1.00 42.03 C ATOM 319 HE1 TRP A 32 -3.435 11.202 11.877 1.00 0.00 H ATOM 320 H TRP A 32 -8.025 9.516 10.863 1.00 0.00 H ATOM 321 N MET A 33 -7.374 5.729 9.855 1.00 36.36 N ATOM 322 CA MET A 33 -7.545 4.483 10.597 1.00 38.38 C ATOM 323 C MET A 33 -6.448 3.526 10.133 1.00 36.35 C ATOM 324 O MET A 33 -6.178 3.476 8.907 1.00 35.15 O ATOM 325 CB MET A 33 -8.943 3.908 10.333 1.00 40.05 C ATOM 326 CG MET A 33 -9.314 2.773 11.234 1.00 46.30 C ATOM 327 SD MET A 33 -8.854 1.152 10.542 1.00 48.99 S ATOM 328 CE MET A 33 -9.852 1.109 9.054 1.00 48.01 C ATOM 329 H MET A 33 -7.095 5.664 8.855 1.00 0.00 H ATOM 330 N VAL A 34 -5.730 2.945 11.074 1.00 35.47 N ATOM 331 CA VAL A 34 -4.667 1.940 10.794 1.00 37.37 C ATOM 332 C VAL A 34 -5.051 0.659 11.513 1.00 36.22 C ATOM 333 O VAL A 34 -5.700 0.745 12.538 1.00 38.48 O ATOM 334 CB VAL A 34 -3.279 2.446 11.228 1.00 36.90 C ATOM 335 CG1 VAL A 34 -3.224 2.637 12.725 1.00 38.29 C ATOM 336 CG2 VAL A 34 -2.159 1.521 10.760 1.00 37.02 C ATOM 337 H VAL A 34 -5.916 3.202 12.064 1.00 0.00 H ATOM 338 N PHE A 35 -4.763 -0.486 10.933 1.00 35.48 N ATOM 339 CA PHE A 35 -5.193 -1.773 11.510 1.00 34.99 C ATOM 340 C PHE A 35 -4.174 -2.858 11.195 1.00 33.95 C ATOM 341 O PHE A 35 -3.349 -2.737 10.228 1.00 32.13 O ATOM 342 CB PHE A 35 -6.582 -2.149 11.003 1.00 33.79 C ATOM 343 CG PHE A 35 -6.646 -2.304 9.507 1.00 35.39 C ATOM 344 CD1 PHE A 35 -6.880 -1.207 8.685 1.00 34.86 C ATOM 345 CD2 PHE A 35 -6.381 -3.523 8.912 1.00 36.08 C ATOM 346 CE1 PHE A 35 -6.909 -1.348 7.302 1.00 35.42 C ATOM 347 CE2 PHE A 35 -6.400 -3.658 7.529 1.00 37.60 C ATOM 348 CZ PHE A 35 -6.689 -2.571 6.731 1.00 35.93 C ATOM 349 H PHE A 35 -4.219 -0.483 10.047 1.00 0.00 H ATOM 350 N VAL A 36 -4.288 -3.921 11.964 1.00 35.03 N ATOM 351 CA VAL A 36 -3.773 -5.275 11.658 1.00 34.82 C ATOM 352 C VAL A 36 -4.964 -6.227 11.709 1.00 32.93 C ATOM 353 O VAL A 36 -5.707 -6.184 12.668 1.00 32.48 O ATOM 354 CB VAL A 36 -2.668 -5.675 12.653 1.00 34.02 C ATOM 355 CG1 VAL A 36 -2.176 -7.067 12.393 1.00 34.97 C ATOM 356 CG2 VAL A 36 -1.511 -4.683 12.641 1.00 34.56 C ATOM 357 H VAL A 36 -4.785 -3.798 12.869 1.00 0.00 H ATOM 358 N ARG A 37 -5.092 -7.080 10.728 1.00 34.23 N ATOM 359 CA ARG A 37 -6.154 -8.112 10.690 1.00 36.23 C ATOM 360 C ARG A 37 -5.606 -9.368 10.040 1.00 37.41 C ATOM 361 O ARG A 37 -4.482 -9.319 9.481 1.00 36.08 O ATOM 362 CB ARG A 37 -7.360 -7.572 9.923 1.00 38.80 C ATOM 363 CG ARG A 37 -7.105 -7.430 8.435 1.00 39.63 C ATOM 364 CD ARG A 37 -8.238 -6.736 7.748 1.00 40.70 C ATOM 365 NE ARG A 37 -8.081 -6.820 6.323 1.00 42.52 N ATOM 366 CZ ARG A 37 -8.742 -6.090 5.453 1.00 46.17 C ATOM 367 NH1 ARG A 37 -9.627 -5.198 5.874 1.00 48.00 N ATOM 368 NH2 ARG A 37 -8.505 -6.241 4.162 1.00 47.56 N ATOM 369 HE ARG A 37 -7.395 -7.508 5.953 1.00 0.00 H ATOM 370 HH12 ARG A 37 -10.150 -4.620 5.186 1.00 0.00 H ATOM 371 HH11 ARG A 37 -9.798 -5.076 6.893 1.00 0.00 H ATOM 372 HH22 ARG A 37 -9.024 -5.667 3.467 1.00 0.00 H ATOM 373 HH21 ARG A 37 -7.799 -6.934 3.840 1.00 0.00 H ATOM 374 H ARG A 37 -4.418 -7.032 9.938 1.00 0.00 H ATOM 375 N GLY A 38 -6.343 -10.466 10.161 1.00 41.78 N ATOM 376 CA GLY A 38 -6.109 -11.688 9.387 1.00 42.88 C ATOM 377 C GLY A 38 -6.843 -11.616 8.059 1.00 45.89 C ATOM 378 O GLY A 38 -7.738 -10.784 7.883 1.00 44.22 O ATOM 379 H GLY A 38 -7.129 -10.458 10.842 1.00 0.00 H ATOM 380 N PRO A 39 -6.524 -12.509 7.102 1.00 49.86 N ATOM 381 CA PRO A 39 -7.368 -12.705 5.937 1.00 52.13 C ATOM 382 C PRO A 39 -8.736 -13.252 6.359 1.00 53.08 C ATOM 383 O PRO A 39 -8.925 -13.543 7.535 1.00 47.22 O ATOM 384 CB PRO A 39 -6.623 -13.742 5.077 1.00 53.55 C ATOM 385 CG PRO A 39 -5.229 -13.830 5.693 1.00 52.65 C ATOM 386 CD PRO A 39 -5.404 -13.449 7.147 1.00 51.13 C ATOM 387 N GLU A 40 -9.638 -13.396 5.398 1.00 61.54 N ATOM 388 CA GLU A 40 -11.029 -13.875 5.623 1.00 66.99 C ATOM 389 C GLU A 40 -10.995 -15.190 6.414 1.00 66.15 C ATOM 390 O GLU A 40 -10.194 -16.070 6.057 1.00 66.25 O ATOM 391 CB GLU A 40 -11.735 -14.050 4.284 1.00 74.50 C ATOM 392 CG GLU A 40 -12.070 -12.736 3.608 1.00 78.91 C ATOM 393 CD GLU A 40 -13.136 -11.928 4.322 1.00 84.66 C ATOM 394 OE1 GLU A 40 -13.459 -12.274 5.480 1.00 88.85 O ATOM 395 OE2 GLU A 40 -13.668 -10.978 3.711 1.00 87.96 O ATOM 396 H GLU A 40 -9.356 -13.159 4.425 1.00 0.00 H ATOM 397 N GLN A 41 -11.755 -15.258 7.512 1.00 65.98 N ATOM 398 CA GLN A 41 -12.149 -16.519 8.208 1.00 67.45 C ATOM 399 C GLN A 41 -11.002 -17.054 9.084 1.00 65.63 C ATOM 400 O GLN A 41 -11.109 -18.199 9.553 1.00 64.64 O ATOM 401 CB GLN A 41 -12.577 -17.577 7.188 1.00 72.82 C ATOM 402 CG GLN A 41 -13.692 -17.107 6.263 1.00 76.23 C ATOM 403 CD GLN A 41 -14.350 -18.246 5.521 1.00 79.91 C ATOM 404 OE1 GLN A 41 -14.008 -19.411 5.700 1.00 81.78 O ATOM 405 NE2 GLN A 41 -15.321 -17.912 4.688 1.00 81.76 N ATOM 406 HE22 GLN A 41 -15.580 -16.912 4.565 1.00 0.00 H ATOM 407 HE21 GLN A 41 -15.826 -18.649 4.155 1.00 0.00 H ATOM 408 H GLN A 41 -12.099 -14.362 7.913 1.00 0.00 H ATOM 409 N CYS A 42 -9.935 -16.278 9.277 1.00 61.37 N ATOM 410 CA CYS A 42 -8.831 -16.610 10.208 1.00 58.18 C ATOM 411 C CYS A 42 -8.998 -15.803 11.466 1.00 56.96 C ATOM 412 O CYS A 42 -9.472 -14.655 11.380 1.00 61.14 O ATOM 413 CB CYS A 42 -7.474 -16.331 9.603 1.00 54.46 C ATOM 414 SG CYS A 42 -7.237 -17.229 8.065 1.00 61.67 S ATOM 415 H CYS A 42 -9.874 -15.388 8.743 1.00 0.00 H ATOM 416 N ASP A 43 -8.618 -16.374 12.582 1.00 53.70 N ATOM 417 CA ASP A 43 -8.660 -15.695 13.881 1.00 52.68 C ATOM 418 C ASP A 43 -7.216 -15.575 14.391 1.00 48.99 C ATOM 419 O ASP A 43 -6.752 -16.508 15.076 1.00 44.66 O ATOM 420 CB ASP A 43 -9.624 -16.413 14.808 1.00 57.98 C ATOM 421 CG ASP A 43 -9.808 -15.711 16.128 1.00 65.73 C ATOM 422 OD1 ASP A 43 -9.317 -14.540 16.255 1.00 70.53 O ATOM 423 OD2 ASP A 43 -10.404 -16.335 17.035 1.00 74.37 O ATOM 424 H ASP A 43 -8.271 -17.354 12.545 1.00 0.00 H ATOM 425 N ILE A 44 -6.546 -14.453 14.059 1.00 42.76 N ATOM 426 CA ILE A 44 -5.124 -14.201 14.393 1.00 42.92 C ATOM 427 C ILE A 44 -5.013 -14.030 15.899 1.00 41.35 C ATOM 428 O ILE A 44 -3.928 -14.167 16.408 1.00 40.79 O ATOM 429 CB ILE A 44 -4.564 -12.994 13.627 1.00 42.04 C ATOM 430 CG1 ILE A 44 -5.327 -11.706 13.964 1.00 41.66 C ATOM 431 CG2 ILE A 44 -4.549 -13.279 12.134 1.00 42.17 C ATOM 432 CD1 ILE A 44 -4.595 -10.442 13.597 1.00 41.24 C ATOM 433 H ILE A 44 -7.060 -13.717 13.535 1.00 0.00 H ATOM 434 N GLN A 45 -6.125 -13.830 16.582 1.00 39.76 N ATOM 435 CA GLN A 45 -6.128 -13.670 18.055 1.00 43.31 C ATOM 436 C GLN A 45 -5.589 -14.942 18.731 1.00 46.83 C ATOM 437 O GLN A 45 -5.121 -14.840 19.872 1.00 48.77 O ATOM 438 CB GLN A 45 -7.520 -13.359 18.568 1.00 45.68 C ATOM 439 CG GLN A 45 -7.523 -13.017 20.041 1.00 49.03 C ATOM 440 CD GLN A 45 -8.906 -12.683 20.520 1.00 50.18 C ATOM 441 OE1 GLN A 45 -9.867 -12.757 19.764 1.00 54.72 O ATOM 442 NE2 GLN A 45 -9.010 -12.335 21.789 1.00 51.06 N ATOM 443 HE22 GLN A 45 -8.160 -12.288 22.387 1.00 0.00 H ATOM 444 HE21 GLN A 45 -9.942 -12.108 22.191 1.00 0.00 H ATOM 445 H GLN A 45 -7.029 -13.783 16.069 1.00 0.00 H ATOM 446 N HIS A 46 -5.660 -16.094 18.059 1.00 46.85 N ATOM 447 CA HIS A 46 -5.102 -17.376 18.560 1.00 48.50 C ATOM 448 C HIS A 46 -3.590 -17.260 18.826 1.00 48.75 C ATOM 449 O HIS A 46 -3.113 -17.900 19.819 1.00 49.40 O ATOM 450 CB HIS A 46 -5.428 -18.511 17.607 1.00 49.63 C ATOM 451 CG HIS A 46 -6.800 -19.020 17.801 1.00 49.53 C ATOM 452 ND1 HIS A 46 -7.768 -18.866 16.844 1.00 50.40 N ATOM 453 CD2 HIS A 46 -7.403 -19.555 18.885 1.00 51.50 C ATOM 454 CE1 HIS A 46 -8.906 -19.350 17.297 1.00 52.87 C ATOM 455 NE2 HIS A 46 -8.703 -19.790 18.545 1.00 54.02 N ATOM 456 H HIS A 46 -6.133 -16.093 17.133 1.00 0.00 H ATOM 457 N PHE A 47 -2.844 -16.516 18.001 1.00 44.73 N ATOM 458 CA PHE A 47 -1.354 -16.489 18.104 1.00 44.47 C ATOM 459 C PHE A 47 -0.874 -15.074 18.429 1.00 40.96 C ATOM 460 O PHE A 47 0.262 -14.939 18.930 1.00 40.54 O ATOM 461 CB PHE A 47 -0.693 -17.110 16.859 1.00 43.48 C ATOM 462 CG PHE A 47 -0.761 -16.294 15.599 1.00 44.00 C ATOM 463 CD1 PHE A 47 0.222 -15.359 15.301 1.00 42.44 C ATOM 464 CD2 PHE A 47 -1.780 -16.495 14.679 1.00 45.21 C ATOM 465 CE1 PHE A 47 0.155 -14.615 14.134 1.00 42.51 C ATOM 466 CE2 PHE A 47 -1.828 -15.764 13.499 1.00 42.82 C ATOM 467 CZ PHE A 47 -0.886 -14.795 13.252 1.00 42.61 C ATOM 468 H PHE A 47 -3.313 -15.943 17.271 1.00 0.00 H ATOM 469 N VAL A 48 -1.716 -14.068 18.200 1.00 39.61 N ATOM 470 CA VAL A 48 -1.413 -12.640 18.520 1.00 38.96 C ATOM 471 C VAL A 48 -1.901 -12.348 19.941 1.00 40.03 C ATOM 472 O VAL A 48 -3.103 -12.442 20.176 1.00 43.21 O ATOM 473 CB VAL A 48 -2.053 -11.697 17.492 1.00 36.74 C ATOM 474 CG1 VAL A 48 -1.907 -10.243 17.898 1.00 37.25 C ATOM 475 CG2 VAL A 48 -1.500 -11.926 16.104 1.00 34.59 C ATOM 476 H VAL A 48 -2.638 -14.289 17.774 1.00 0.00 H ATOM 477 N GLU A 49 -0.989 -12.010 20.842 1.00 41.65 N ATOM 478 CA GLU A 49 -1.293 -11.565 22.228 1.00 45.19 C ATOM 479 C GLU A 49 -1.831 -10.122 22.209 1.00 41.88 C ATOM 480 O GLU A 49 -2.782 -9.840 22.911 1.00 43.22 O ATOM 481 CB GLU A 49 -0.030 -11.641 23.087 1.00 50.43 C ATOM 482 CG GLU A 49 -0.297 -11.454 24.570 1.00 58.45 C ATOM 483 CD GLU A 49 0.744 -10.611 25.293 1.00 64.41 C ATOM 484 OE1 GLU A 49 1.919 -10.625 24.867 1.00 68.40 O ATOM 485 OE2 GLU A 49 0.376 -9.933 26.282 1.00 77.15 O ATOM 486 H GLU A 49 0.011 -12.060 20.559 1.00 0.00 H ATOM 487 N LYS A 50 -1.173 -9.229 21.490 1.00 40.93 N ATOM 488 CA LYS A 50 -1.562 -7.796 21.416 1.00 39.71 C ATOM 489 C LYS A 50 -0.915 -7.184 20.197 1.00 38.15 C ATOM 490 O LYS A 50 0.110 -7.719 19.742 1.00 40.37 O ATOM 491 CB LYS A 50 -1.146 -7.056 22.686 1.00 40.20 C ATOM 492 CG LYS A 50 0.321 -7.198 23.059 1.00 42.45 C ATOM 493 CD LYS A 50 0.681 -6.458 24.299 1.00 45.54 C ATOM 494 CE LYS A 50 2.173 -6.410 24.542 1.00 47.85 C ATOM 495 NZ LYS A 50 2.476 -6.229 25.977 1.00 51.45 N ATOM 496 HZ1 LYS A 50 2.057 -5.337 26.309 1.00 0.00 H ATOM 497 HZ2 LYS A 50 2.077 -7.023 26.517 1.00 0.00 H ATOM 498 HZ3 LYS A 50 3.507 -6.200 26.111 1.00 0.00 H ATOM 499 H LYS A 50 -0.342 -9.544 20.950 1.00 0.00 H ATOM 500 N VAL A 51 -1.467 -6.089 19.706 1.00 38.83 N ATOM 501 CA VAL A 51 -0.785 -5.216 18.711 1.00 38.92 C ATOM 502 C VAL A 51 -0.567 -3.846 19.342 1.00 38.27 C ATOM 503 O VAL A 51 -1.533 -3.286 19.917 1.00 39.04 O ATOM 504 CB VAL A 51 -1.570 -5.123 17.395 1.00 37.87 C ATOM 505 CG1 VAL A 51 -0.855 -4.227 16.374 1.00 36.66 C ATOM 506 CG2 VAL A 51 -1.834 -6.507 16.818 1.00 38.43 C ATOM 507 H VAL A 51 -2.420 -5.825 20.029 1.00 0.00 H ATOM 508 N VAL A 52 0.656 -3.344 19.247 1.00 38.65 N ATOM 509 CA VAL A 52 1.062 -2.013 19.768 1.00 41.41 C ATOM 510 C VAL A 52 1.374 -1.120 18.584 1.00 40.39 C ATOM 511 O VAL A 52 2.287 -1.468 17.811 1.00 40.36 O ATOM 512 CB VAL A 52 2.259 -2.105 20.717 1.00 42.33 C ATOM 513 CG1 VAL A 52 2.611 -0.743 21.277 1.00 44.73 C ATOM 514 CG2 VAL A 52 2.011 -3.093 21.842 1.00 43.93 C ATOM 515 H VAL A 52 1.381 -3.921 18.775 1.00 0.00 H ATOM 516 N PHE A 53 0.577 -0.065 18.427 1.00 39.14 N ATOM 517 CA PHE A 53 0.734 1.002 17.426 1.00 37.74 C ATOM 518 C PHE A 53 1.455 2.172 18.090 1.00 39.76 C ATOM 519 O PHE A 53 0.947 2.712 19.106 1.00 40.48 O ATOM 520 CB PHE A 53 -0.632 1.417 16.873 1.00 37.95 C ATOM 521 CG PHE A 53 -1.460 0.296 16.279 1.00 34.43 C ATOM 522 CD1 PHE A 53 -2.210 -0.543 17.084 1.00 34.69 C ATOM 523 CD2 PHE A 53 -1.521 0.107 14.906 1.00 33.83 C ATOM 524 CE1 PHE A 53 -2.955 -1.576 16.538 1.00 34.72 C ATOM 525 CE2 PHE A 53 -2.290 -0.915 14.358 1.00 32.52 C ATOM 526 CZ PHE A 53 -2.997 -1.757 15.172 1.00 33.35 C ATOM 527 H PHE A 53 -0.234 0.012 19.074 1.00 0.00 H ATOM 528 N TRP A 54 2.646 2.486 17.591 1.00 38.94 N ATOM 529 CA TRP A 54 3.495 3.597 18.078 1.00 42.29 C ATOM 530 C TRP A 54 3.232 4.849 17.240 1.00 40.48 C ATOM 531 O TRP A 54 3.818 4.970 16.147 1.00 39.51 O ATOM 532 CB TRP A 54 4.952 3.188 18.048 1.00 42.23 C ATOM 533 CG TRP A 54 5.280 2.133 19.046 1.00 45.37 C ATOM 534 CD1 TRP A 54 5.355 0.788 18.833 1.00 45.02 C ATOM 535 CD2 TRP A 54 5.557 2.338 20.437 1.00 47.30 C ATOM 536 NE1 TRP A 54 5.706 0.146 19.988 1.00 46.81 N ATOM 537 CE2 TRP A 54 5.828 1.071 20.993 1.00 48.72 C ATOM 538 CE3 TRP A 54 5.655 3.466 21.251 1.00 48.19 C ATOM 539 CZ2 TRP A 54 6.172 0.907 22.335 1.00 50.36 C ATOM 540 CZ3 TRP A 54 5.979 3.303 22.580 1.00 50.61 C ATOM 541 CH2 TRP A 54 6.233 2.038 23.113 1.00 50.27 C ATOM 542 HE1 TRP A 54 5.856 -0.878 20.088 1.00 0.00 H ATOM 543 H TRP A 54 3.007 1.911 16.803 1.00 0.00 H ATOM 544 N LEU A 55 2.302 5.677 17.699 1.00 41.13 N ATOM 545 CA LEU A 55 1.924 6.950 17.053 1.00 43.41 C ATOM 546 C LEU A 55 3.096 7.926 17.154 1.00 45.08 C ATOM 547 O LEU A 55 3.901 7.777 18.056 1.00 46.61 O ATOM 548 CB LEU A 55 0.690 7.514 17.755 1.00 44.80 C ATOM 549 CG LEU A 55 -0.655 7.050 17.204 1.00 45.60 C ATOM 550 CD1 LEU A 55 -0.718 5.538 17.104 1.00 43.23 C ATOM 551 CD2 LEU A 55 -1.786 7.570 18.070 1.00 47.20 C ATOM 552 H LEU A 55 1.806 5.411 18.573 1.00 0.00 H ATOM 553 N HIS A 56 3.118 8.933 16.300 1.00 47.34 N ATOM 554 CA HIS A 56 4.080 10.053 16.345 1.00 50.37 C ATOM 555 C HIS A 56 4.122 10.649 17.774 1.00 52.36 C ATOM 556 O HIS A 56 3.085 10.637 18.437 1.00 52.33 O ATOM 557 CB HIS A 56 3.714 11.087 15.265 1.00 52.31 C ATOM 558 CG HIS A 56 4.824 12.036 14.968 1.00 53.48 C ATOM 559 ND1 HIS A 56 4.884 13.281 15.535 1.00 52.57 N ATOM 560 CD2 HIS A 56 5.961 11.882 14.252 1.00 52.86 C ATOM 561 CE1 HIS A 56 5.981 13.889 15.134 1.00 55.80 C ATOM 562 NE2 HIS A 56 6.665 13.048 14.348 1.00 54.73 N ATOM 563 H HIS A 56 2.407 8.938 15.541 1.00 0.00 H ATOM 564 N ASP A 57 5.296 11.129 18.222 1.00 54.28 N ATOM 565 CA ASP A 57 5.497 11.831 19.535 1.00 57.84 C ATOM 566 C ASP A 57 4.431 12.933 19.717 1.00 58.39 C ATOM 567 O ASP A 57 4.044 13.187 20.862 1.00 60.18 O ATOM 568 CB ASP A 57 6.902 12.437 19.632 1.00 61.32 C ATOM 569 CG ASP A 57 8.025 11.401 19.622 1.00 63.92 C ATOM 570 OD1 ASP A 57 7.725 10.204 19.819 1.00 59.64 O ATOM 571 OD2 ASP A 57 9.188 11.799 19.429 1.00 65.77 O ATOM 572 H ASP A 57 6.129 11.005 17.612 1.00 0.00 H ATOM 573 N SER A 58 3.960 13.529 18.613 1.00 57.28 N ATOM 574 CA SER A 58 3.001 14.670 18.581 1.00 57.00 C ATOM 575 C SER A 58 1.624 14.266 19.134 1.00 57.21 C ATOM 576 O SER A 58 0.836 15.170 19.408 1.00 58.20 O ATOM 577 CB SER A 58 2.869 15.221 17.178 1.00 57.78 C ATOM 578 OG SER A 58 2.204 14.290 16.311 1.00 54.46 O ATOM 579 HG SER A 58 2.724 13.448 16.271 1.00 0.00 H ATOM 580 H SER A 58 4.293 13.163 17.698 1.00 0.00 H ATOM 581 N PHE A 59 1.312 12.958 19.200 1.00 55.10 N ATOM 582 CA PHE A 59 0.050 12.426 19.785 1.00 55.28 C ATOM 583 C PHE A 59 0.251 12.195 21.274 1.00 58.14 C ATOM 584 O PHE A 59 1.348 11.876 21.708 1.00 58.83 O ATOM 585 CB PHE A 59 -0.389 11.135 19.086 1.00 51.74 C ATOM 586 CG PHE A 59 -1.009 11.344 17.732 1.00 50.00 C ATOM 587 CD1 PHE A 59 -0.222 11.414 16.592 1.00 50.44 C ATOM 588 CD2 PHE A 59 -2.373 11.534 17.600 1.00 49.48 C ATOM 589 CE1 PHE A 59 -0.793 11.638 15.346 1.00 50.19 C ATOM 590 CE2 PHE A 59 -2.942 11.739 16.352 1.00 50.68 C ATOM 591 CZ PHE A 59 -2.148 11.813 15.231 1.00 50.56 C ATOM 592 H PHE A 59 1.997 12.275 18.818 1.00 0.00 H ATOM 593 N PRO A 60 -0.792 12.397 22.103 1.00 63.36 N ATOM 594 CA PRO A 60 -0.753 11.985 23.502 1.00 66.75 C ATOM 595 C PRO A 60 -0.966 10.469 23.628 1.00 66.76 C ATOM 596 O PRO A 60 -1.529 9.893 22.725 1.00 69.02 O ATOM 597 CB PRO A 60 -1.907 12.786 24.135 1.00 67.41 C ATOM 598 CG PRO A 60 -2.904 12.941 22.996 1.00 66.61 C ATOM 599 CD PRO A 60 -2.047 13.079 21.750 1.00 65.71 C ATOM 600 N LYS A 61 -0.540 9.880 24.751 1.00 66.39 N ATOM 601 CA LYS A 61 -0.387 8.414 24.928 1.00 64.86 C ATOM 602 C LYS A 61 -0.158 7.793 23.558 1.00 58.55 C ATOM 603 O LYS A 61 -1.058 7.200 22.974 1.00 56.01 O ATOM 604 CB LYS A 61 -1.610 7.819 25.634 1.00 68.94 C ATOM 605 CG LYS A 61 -1.568 7.891 27.158 1.00 74.20 C ATOM 606 CD LYS A 61 -2.313 9.073 27.727 1.00 77.36 C ATOM 607 CE LYS A 61 -2.116 9.239 29.219 1.00 82.92 C ATOM 608 NZ LYS A 61 -2.701 8.109 29.978 1.00 85.38 N ATOM 609 HZ1 LYS A 61 -3.722 8.055 29.786 1.00 0.00 H ATOM 610 HZ2 LYS A 61 -2.245 7.222 29.684 1.00 0.00 H ATOM 611 HZ3 LYS A 61 -2.546 8.259 30.995 1.00 0.00 H ATOM 612 H LYS A 61 -0.299 10.492 25.557 1.00 0.00 H ATOM 613 N PRO A 62 1.036 7.973 22.972 1.00 53.54 N ATOM 614 CA PRO A 62 1.275 7.518 21.608 1.00 50.46 C ATOM 615 C PRO A 62 1.444 5.992 21.488 1.00 46.35 C ATOM 616 O PRO A 62 1.389 5.501 20.387 1.00 44.74 O ATOM 617 CB PRO A 62 2.547 8.278 21.173 1.00 49.46 C ATOM 618 CG PRO A 62 3.228 8.687 22.472 1.00 51.90 C ATOM 619 CD PRO A 62 2.143 8.761 23.523 1.00 53.62 C ATOM 620 N ARG A 63 1.668 5.293 22.601 1.00 47.18 N ATOM 621 CA ARG A 63 1.682 3.797 22.654 1.00 47.98 C ATOM 622 C ARG A 63 0.246 3.274 22.768 1.00 45.96 C ATOM 623 O ARG A 63 -0.255 3.217 23.901 1.00 45.21 O ATOM 624 CB ARG A 63 2.506 3.303 23.849 1.00 51.55 C ATOM 625 CG ARG A 63 2.832 1.818 23.817 1.00 51.08 C ATOM 626 CD ARG A 63 3.331 1.319 25.164 1.00 55.85 C ATOM 627 NE ARG A 63 3.767 -0.073 25.114 1.00 57.24 N ATOM 628 CZ ARG A 63 3.151 -1.096 25.715 1.00 61.03 C ATOM 629 NH1 ARG A 63 2.068 -0.897 26.458 1.00 62.39 N ATOM 630 NH2 ARG A 63 3.637 -2.321 25.576 1.00 61.71 N ATOM 631 HE ARG A 63 4.626 -0.286 24.567 1.00 0.00 H ATOM 632 HH12 ARG A 63 1.599 -1.702 26.920 1.00 0.00 H ATOM 633 HH11 ARG A 63 1.689 0.064 26.578 1.00 0.00 H ATOM 634 HH22 ARG A 63 3.165 -3.123 26.040 1.00 0.00 H ATOM 635 HH21 ARG A 63 4.490 -2.480 25.003 1.00 0.00 H ATOM 636 H ARG A 63 1.843 5.817 23.482 1.00 0.00 H ATOM 637 N ARG A 64 -0.344 2.833 21.649 1.00 42.71 N ATOM 638 CA ARG A 64 -1.728 2.283 21.593 1.00 43.32 C ATOM 639 C ARG A 64 -1.678 0.765 21.469 1.00 40.58 C ATOM 640 O ARG A 64 -1.157 0.263 20.475 1.00 39.79 O ATOM 641 CB ARG A 64 -2.519 2.899 20.448 1.00 42.80 C ATOM 642 CG ARG A 64 -2.433 4.417 20.420 1.00 45.23 C ATOM 643 CD ARG A 64 -3.151 5.032 21.589 1.00 45.81 C ATOM 644 NE ARG A 64 -3.011 6.472 21.537 1.00 46.95 N ATOM 645 CZ ARG A 64 -3.791 7.294 20.843 1.00 46.02 C ATOM 646 NH1 ARG A 64 -3.508 8.591 20.813 1.00 47.83 N ATOM 647 NH2 ARG A 64 -4.838 6.831 20.182 1.00 45.93 N ATOM 648 HE ARG A 64 -2.238 6.897 22.087 1.00 0.00 H ATOM 649 HH12 ARG A 64 -4.112 9.243 20.273 1.00 0.00 H ATOM 650 HH11 ARG A 64 -2.682 8.955 21.330 1.00 0.00 H ATOM 651 HH22 ARG A 64 -5.442 7.483 19.642 1.00 0.00 H ATOM 652 HH21 ARG A 64 -5.058 5.815 20.202 1.00 0.00 H ATOM 653 H ARG A 64 0.198 2.877 20.763 1.00 0.00 H ATOM 654 N VAL A 65 -2.264 0.096 22.438 1.00 39.66 N ATOM 655 CA VAL A 65 -2.328 -1.373 22.545 1.00 42.81 C ATOM 656 C VAL A 65 -3.746 -1.793 22.200 1.00 42.24 C ATOM 657 O VAL A 65 -4.662 -1.239 22.784 1.00 44.07 O ATOM 658 CB VAL A 65 -1.941 -1.838 23.958 1.00 43.57 C ATOM 659 CG1 VAL A 65 -1.583 -3.316 23.980 1.00 44.43 C ATOM 660 CG2 VAL A 65 -0.807 -1.008 24.523 1.00 46.73 C ATOM 661 H VAL A 65 -2.720 0.649 23.191 1.00 0.00 H ATOM 662 N CYS A 66 -3.902 -2.761 21.311 1.00 44.59 N ATOM 663 CA CYS A 66 -5.114 -3.623 21.211 1.00 44.36 C ATOM 664 C CYS A 66 -4.758 -5.046 21.623 1.00 43.15 C ATOM 665 O CYS A 66 -3.875 -5.637 20.992 1.00 41.22 O ATOM 666 CB CYS A 66 -5.687 -3.604 19.807 1.00 43.50 C ATOM 667 SG CYS A 66 -5.970 -1.937 19.208 1.00 43.39 S ATOM 668 H CYS A 66 -3.128 -2.931 20.638 1.00 0.00 H ATOM 669 N LYS A 67 -5.385 -5.535 22.683 1.00 45.52 N ATOM 670 CA LYS A 67 -5.158 -6.892 23.240 1.00 48.59 C ATOM 671 C LYS A 67 -6.140 -7.891 22.610 1.00 47.59 C ATOM 672 O LYS A 67 -5.966 -9.077 22.826 1.00 46.93 O ATOM 673 CB LYS A 67 -5.292 -6.852 24.761 1.00 52.76 C ATOM 674 CG LYS A 67 -4.270 -5.968 25.460 1.00 56.20 C ATOM 675 CD LYS A 67 -4.490 -5.875 26.940 1.00 61.59 C ATOM 676 CE LYS A 67 -3.263 -5.401 27.692 1.00 65.29 C ATOM 677 NZ LYS A 67 -3.623 -4.934 29.051 1.00 69.21 N ATOM 678 HZ1 LYS A 67 -4.296 -4.145 28.978 1.00 0.00 H ATOM 679 HZ2 LYS A 67 -4.059 -5.716 29.581 1.00 0.00 H ATOM 680 HZ3 LYS A 67 -2.765 -4.615 29.545 1.00 0.00 H ATOM 681 H LYS A 67 -6.083 -4.927 23.157 1.00 0.00 H ATOM 682 N GLU A 68 -7.116 -7.414 21.833 1.00 47.62 N ATOM 683 CA GLU A 68 -8.054 -8.275 21.085 1.00 47.92 C ATOM 684 C GLU A 68 -8.563 -7.507 19.872 1.00 43.79 C ATOM 685 O GLU A 68 -8.329 -6.324 19.754 1.00 39.37 O ATOM 686 CB GLU A 68 -9.170 -8.773 22.009 1.00 52.52 C ATOM 687 CG GLU A 68 -10.173 -7.699 22.420 1.00 60.26 C ATOM 688 CD GLU A 68 -9.594 -6.621 23.319 1.00 66.72 C ATOM 689 OE1 GLU A 68 -9.072 -6.980 24.419 1.00 68.57 O ATOM 690 OE2 GLU A 68 -9.595 -5.426 22.894 1.00 73.18 O ATOM 691 H GLU A 68 -7.221 -6.383 21.750 1.00 0.00 H ATOM 692 N PRO A 69 -9.151 -8.197 18.873 1.00 43.05 N ATOM 693 CA PRO A 69 -9.691 -7.525 17.699 1.00 42.79 C ATOM 694 C PRO A 69 -10.815 -6.585 18.108 1.00 40.98 C ATOM 695 O PRO A 69 -11.438 -6.800 19.132 1.00 40.87 O ATOM 696 CB PRO A 69 -10.219 -8.660 16.797 1.00 43.91 C ATOM 697 CG PRO A 69 -9.556 -9.940 17.338 1.00 43.82 C ATOM 698 CD PRO A 69 -9.241 -9.659 18.789 1.00 43.23 C ATOM 699 N PRO A 70 -11.081 -5.499 17.358 1.00 39.61 N ATOM 700 CA PRO A 70 -10.237 -5.086 16.240 1.00 40.15 C ATOM 701 C PRO A 70 -8.887 -4.520 16.688 1.00 38.79 C ATOM 702 O PRO A 70 -8.845 -3.757 17.659 1.00 38.39 O ATOM 703 CB PRO A 70 -11.062 -3.978 15.567 1.00 39.69 C ATOM 704 CG PRO A 70 -11.822 -3.382 16.720 1.00 41.63 C ATOM 705 CD PRO A 70 -12.225 -4.598 17.548 1.00 40.87 C ATOM 706 N TYR A 71 -7.829 -4.921 16.004 1.00 36.74 N ATOM 707 CA TYR A 71 -6.479 -4.329 16.127 1.00 36.98 C ATOM 708 C TYR A 71 -6.417 -3.080 15.240 1.00 36.19 C ATOM 709 O TYR A 71 -6.183 -3.208 14.041 1.00 35.12 O ATOM 710 CB TYR A 71 -5.411 -5.377 15.758 1.00 36.72 C ATOM 711 CG TYR A 71 -5.524 -6.694 16.487 1.00 36.84 C ATOM 712 CD1 TYR A 71 -5.240 -6.803 17.844 1.00 36.25 C ATOM 713 CD2 TYR A 71 -5.861 -7.852 15.809 1.00 39.35 C ATOM 714 CE1 TYR A 71 -5.328 -8.020 18.506 1.00 37.09 C ATOM 715 CE2 TYR A 71 -5.942 -9.073 16.454 1.00 39.41 C ATOM 716 CZ TYR A 71 -5.683 -9.160 17.813 1.00 39.48 C ATOM 717 OH TYR A 71 -5.821 -10.377 18.452 1.00 38.95 O ATOM 718 HH TYR A 71 -5.601 -10.271 19.412 1.00 0.00 H ATOM 719 H TYR A 71 -7.954 -5.706 15.334 1.00 0.00 H ATOM 720 N LYS A 72 -6.665 -1.906 15.806 1.00 36.89 N ATOM 721 CA LYS A 72 -6.769 -0.672 15.006 1.00 40.38 C ATOM 722 C LYS A 72 -6.674 0.561 15.902 1.00 40.87 C ATOM 723 O LYS A 72 -7.023 0.470 17.084 1.00 38.89 O ATOM 724 CB LYS A 72 -8.078 -0.658 14.224 1.00 44.41 C ATOM 725 CG LYS A 72 -9.323 -0.499 15.077 1.00 47.49 C ATOM 726 CD LYS A 72 -10.580 -0.360 14.267 1.00 50.13 C ATOM 727 CE LYS A 72 -11.688 0.327 15.026 1.00 52.93 C ATOM 728 NZ LYS A 72 -12.936 0.341 14.233 1.00 57.28 N ATOM 729 HZ1 LYS A 72 -12.773 0.851 13.341 1.00 0.00 H ATOM 730 HZ2 LYS A 72 -13.225 -0.636 14.027 1.00 0.00 H ATOM 731 HZ3 LYS A 72 -13.684 0.818 14.775 1.00 0.00 H ATOM 732 H LYS A 72 -6.789 -1.855 16.837 1.00 0.00 H ATOM 733 N VAL A 73 -6.214 1.670 15.324 1.00 41.81 N ATOM 734 CA VAL A 73 -6.284 3.036 15.908 1.00 41.94 C ATOM 735 C VAL A 73 -7.005 3.931 14.916 1.00 40.87 C ATOM 736 O VAL A 73 -6.751 3.793 13.712 1.00 39.35 O ATOM 737 CB VAL A 73 -4.877 3.550 16.240 1.00 46.06 C ATOM 738 CG1 VAL A 73 -4.885 4.999 16.755 1.00 49.99 C ATOM 739 CG2 VAL A 73 -4.188 2.637 17.240 1.00 47.32 C ATOM 740 H VAL A 73 -5.770 1.572 14.389 1.00 0.00 H ATOM 741 N GLU A 74 -7.968 4.703 15.401 1.00 44.89 N ATOM 742 CA GLU A 74 -8.690 5.750 14.635 1.00 46.71 C ATOM 743 C GLU A 74 -8.302 7.116 15.188 1.00 44.15 C ATOM 744 O GLU A 74 -8.394 7.315 16.399 1.00 44.56 O ATOM 745 CB GLU A 74 -10.202 5.545 14.724 1.00 49.34 C ATOM 746 CG GLU A 74 -10.728 4.544 13.710 1.00 54.35 C ATOM 747 CD GLU A 74 -12.067 3.893 14.049 1.00 58.65 C ATOM 748 OE1 GLU A 74 -12.381 3.732 15.262 1.00 57.22 O ATOM 749 OE2 GLU A 74 -12.781 3.522 13.106 1.00 67.36 O ATOM 750 H GLU A 74 -8.239 4.564 16.396 1.00 0.00 H ATOM 751 N GLU A 75 -7.917 8.029 14.328 1.00 43.98 N ATOM 752 CA GLU A 75 -7.466 9.367 14.754 1.00 45.29 C ATOM 753 C GLU A 75 -7.802 10.386 13.688 1.00 43.40 C ATOM 754 O GLU A 75 -8.109 10.000 12.561 1.00 42.67 O ATOM 755 CB GLU A 75 -5.966 9.350 15.040 1.00 47.79 C ATOM 756 CG GLU A 75 -5.625 8.861 16.434 1.00 49.61 C ATOM 757 CD GLU A 75 -6.031 9.816 17.531 1.00 53.71 C ATOM 758 OE1 GLU A 75 -6.558 10.902 17.205 1.00 56.48 O ATOM 759 OE2 GLU A 75 -5.829 9.478 18.701 1.00 60.17 O ATOM 760 H GLU A 75 -7.930 7.802 13.313 1.00 0.00 H ATOM 761 N SER A 76 -7.721 11.644 14.059 1.00 46.69 N ATOM 762 CA SER A 76 -7.639 12.796 13.142 1.00 47.00 C ATOM 763 C SER A 76 -6.280 13.448 13.311 1.00 45.88 C ATOM 764 O SER A 76 -5.714 13.379 14.429 1.00 45.98 O ATOM 765 CB SER A 76 -8.762 13.752 13.380 1.00 47.54 C ATOM 766 OG SER A 76 -10.008 13.123 13.088 1.00 49.90 O ATOM 767 HG SER A 76 -10.018 12.837 12.140 1.00 0.00 H ATOM 768 H SER A 76 -7.714 11.843 15.080 1.00 0.00 H ATOM 769 N GLY A 77 -5.718 13.935 12.223 1.00 44.97 N ATOM 770 CA GLY A 77 -4.464 14.691 12.255 1.00 47.45 C ATOM 771 C GLY A 77 -4.239 15.458 10.978 1.00 46.77 C ATOM 772 O GLY A 77 -5.177 15.564 10.170 1.00 47.41 O ATOM 773 H GLY A 77 -6.183 13.776 11.306 1.00 0.00 H ATOM 774 N TYR A 78 -3.037 15.957 10.783 1.00 46.61 N ATOM 775 CA TYR A 78 -2.747 16.930 9.710 1.00 49.83 C ATOM 776 C TYR A 78 -1.548 16.477 8.874 1.00 48.64 C ATOM 777 O TYR A 78 -1.285 17.150 7.867 1.00 49.62 O ATOM 778 CB TYR A 78 -2.577 18.320 10.312 1.00 50.95 C ATOM 779 CG TYR A 78 -1.550 18.416 11.405 1.00 53.94 C ATOM 780 CD1 TYR A 78 -0.229 18.692 11.104 1.00 58.14 C ATOM 781 CD2 TYR A 78 -1.893 18.277 12.739 1.00 56.07 C ATOM 782 CE1 TYR A 78 0.731 18.816 12.095 1.00 60.62 C ATOM 783 CE2 TYR A 78 -0.937 18.360 13.743 1.00 59.83 C ATOM 784 CZ TYR A 78 0.379 18.650 13.418 1.00 62.44 C ATOM 785 OH TYR A 78 1.348 18.780 14.373 1.00 67.80 O ATOM 786 HH TYR A 78 2.213 18.986 13.938 1.00 0.00 H ATOM 787 H TYR A 78 -2.262 15.655 11.408 1.00 0.00 H ATOM 788 N ALA A 79 -0.887 15.351 9.226 1.00 45.10 N ATOM 789 CA ALA A 79 0.338 14.879 8.530 1.00 44.88 C ATOM 790 C ALA A 79 0.519 13.365 8.708 1.00 45.97 C ATOM 791 O ALA A 79 0.254 12.853 9.828 1.00 41.63 O ATOM 792 CB ALA A 79 1.538 15.635 9.027 1.00 45.50 C ATOM 793 H ALA A 79 -1.253 14.789 10.021 1.00 0.00 H ATOM 794 N GLY A 80 0.951 12.690 7.636 1.00 44.16 N ATOM 795 CA GLY A 80 1.460 11.313 7.673 1.00 45.97 C ATOM 796 C GLY A 80 2.702 11.198 8.543 1.00 46.17 C ATOM 797 O GLY A 80 3.256 12.222 8.922 1.00 45.91 O ATOM 798 H GLY A 80 0.924 13.173 6.715 1.00 0.00 H ATOM 799 N PHE A 81 3.099 9.983 8.870 1.00 44.17 N ATOM 800 CA PHE A 81 4.314 9.686 9.643 1.00 41.46 C ATOM 801 C PHE A 81 4.566 8.200 9.542 1.00 40.45 C ATOM 802 O PHE A 81 3.641 7.464 9.154 1.00 39.53 O ATOM 803 CB PHE A 81 4.179 10.156 11.098 1.00 41.79 C ATOM 804 CG PHE A 81 3.057 9.507 11.867 1.00 43.25 C ATOM 805 CD1 PHE A 81 1.769 10.017 11.807 1.00 42.18 C ATOM 806 CD2 PHE A 81 3.283 8.376 12.642 1.00 43.59 C ATOM 807 CE1 PHE A 81 0.734 9.418 12.509 1.00 42.00 C ATOM 808 CE2 PHE A 81 2.240 7.758 13.307 1.00 43.90 C ATOM 809 CZ PHE A 81 0.967 8.284 13.242 1.00 42.56 C ATOM 810 H PHE A 81 2.513 9.181 8.560 1.00 0.00 H ATOM 811 N ILE A 82 5.780 7.788 9.875 1.00 39.69 N ATOM 812 CA ILE A 82 6.192 6.372 9.971 1.00 41.18 C ATOM 813 C ILE A 82 5.779 5.844 11.350 1.00 39.97 C ATOM 814 O ILE A 82 6.189 6.426 12.355 1.00 43.21 O ATOM 815 CB ILE A 82 7.699 6.248 9.714 1.00 43.51 C ATOM 816 CG1 ILE A 82 8.080 6.812 8.347 1.00 44.20 C ATOM 817 CG2 ILE A 82 8.151 4.806 9.868 1.00 46.58 C ATOM 818 CD1 ILE A 82 7.431 6.119 7.193 1.00 46.19 C ATOM 819 H ILE A 82 6.495 8.514 10.084 1.00 0.00 H ATOM 820 N MET A 83 4.955 4.817 11.373 1.00 37.53 N ATOM 821 CA MET A 83 4.396 4.216 12.602 1.00 37.77 C ATOM 822 C MET A 83 5.003 2.829 12.802 1.00 38.92 C ATOM 823 O MET A 83 4.761 1.904 12.007 1.00 38.86 O ATOM 824 CB MET A 83 2.878 4.081 12.483 1.00 36.87 C ATOM 825 CG MET A 83 2.235 3.483 13.715 1.00 36.47 C ATOM 826 SD MET A 83 0.508 3.172 13.459 1.00 38.27 S ATOM 827 CE MET A 83 -0.125 4.831 13.253 1.00 38.41 C ATOM 828 H MET A 83 4.678 4.399 10.462 1.00 0.00 H ATOM 829 N PRO A 84 5.806 2.630 13.857 1.00 39.70 N ATOM 830 CA PRO A 84 6.192 1.287 14.257 1.00 38.68 C ATOM 831 C PRO A 84 4.942 0.549 14.726 1.00 39.26 C ATOM 832 O PRO A 84 4.156 1.122 15.480 1.00 43.76 O ATOM 833 CB PRO A 84 7.211 1.500 15.395 1.00 39.50 C ATOM 834 CG PRO A 84 7.639 2.975 15.248 1.00 39.72 C ATOM 835 CD PRO A 84 6.407 3.671 14.706 1.00 39.35 C ATOM 836 N ILE A 85 4.722 -0.645 14.201 1.00 38.59 N ATOM 837 CA ILE A 85 3.650 -1.554 14.662 1.00 38.56 C ATOM 838 C ILE A 85 4.325 -2.823 15.143 1.00 40.17 C ATOM 839 O ILE A 85 5.080 -3.423 14.368 1.00 39.73 O ATOM 840 CB ILE A 85 2.610 -1.812 13.550 1.00 38.99 C ATOM 841 CG1 ILE A 85 2.016 -0.515 13.016 1.00 39.68 C ATOM 842 CG2 ILE A 85 1.510 -2.750 14.025 1.00 38.12 C ATOM 843 CD1 ILE A 85 1.020 -0.727 11.892 1.00 41.71 C ATOM 844 H ILE A 85 5.335 -0.961 13.423 1.00 0.00 H ATOM 845 N GLU A 86 4.141 -3.135 16.413 1.00 41.39 N ATOM 846 CA GLU A 86 4.621 -4.376 17.041 1.00 43.96 C ATOM 847 C GLU A 86 3.463 -5.357 17.137 1.00 40.58 C ATOM 848 O GLU A 86 2.496 -5.021 17.804 1.00 41.90 O ATOM 849 CB GLU A 86 5.123 -4.099 18.454 1.00 46.42 C ATOM 850 CG GLU A 86 6.392 -3.331 18.522 1.00 51.49 C ATOM 851 CD GLU A 86 6.833 -3.093 19.960 1.00 56.19 C ATOM 852 OE1 GLU A 86 5.983 -3.283 20.900 1.00 54.17 O ATOM 853 OE2 GLU A 86 7.995 -2.732 20.150 1.00 61.69 O ATOM 854 H GLU A 86 3.622 -2.459 17.009 1.00 0.00 H ATOM 855 N VAL A 87 3.603 -6.550 16.563 1.00 39.13 N ATOM 856 CA VAL A 87 2.639 -7.675 16.755 1.00 38.09 C ATOM 857 C VAL A 87 3.289 -8.708 17.681 1.00 38.38 C ATOM 858 O VAL A 87 4.316 -9.306 17.294 1.00 35.43 O ATOM 859 CB VAL A 87 2.209 -8.294 15.422 1.00 37.05 C ATOM 860 CG1 VAL A 87 1.201 -9.402 15.639 1.00 39.95 C ATOM 861 CG2 VAL A 87 1.666 -7.247 14.462 1.00 36.95 C ATOM 862 H VAL A 87 4.427 -6.707 15.948 1.00 0.00 H ATOM 863 N HIS A 88 2.788 -8.816 18.899 1.00 38.45 N ATOM 864 CA HIS A 88 3.346 -9.705 19.940 1.00 38.71 C ATOM 865 C HIS A 88 2.619 -11.028 19.844 1.00 39.92 C ATOM 866 O HIS A 88 1.398 -11.005 19.604 1.00 39.43 O ATOM 867 CB HIS A 88 3.226 -9.065 21.317 1.00 39.62 C ATOM 868 CG HIS A 88 4.058 -7.847 21.488 1.00 40.78 C ATOM 869 ND1 HIS A 88 5.144 -7.818 22.311 1.00 44.69 N ATOM 870 CD2 HIS A 88 3.948 -6.605 20.970 1.00 42.76 C ATOM 871 CE1 HIS A 88 5.692 -6.614 22.286 1.00 43.39 C ATOM 872 NE2 HIS A 88 5.000 -5.865 21.452 1.00 43.60 N ATOM 873 H HIS A 88 1.954 -8.243 19.139 1.00 0.00 H ATOM 874 N PHE A 89 3.352 -12.129 19.931 1.00 39.11 N ATOM 875 CA PHE A 89 2.829 -13.485 19.747 1.00 41.36 C ATOM 876 C PHE A 89 2.578 -14.115 21.123 1.00 44.65 C ATOM 877 O PHE A 89 3.249 -13.742 22.080 1.00 46.24 O ATOM 878 CB PHE A 89 3.794 -14.323 18.914 1.00 41.33 C ATOM 879 CG PHE A 89 4.195 -13.712 17.599 1.00 40.77 C ATOM 880 CD1 PHE A 89 3.245 -13.248 16.711 1.00 38.25 C ATOM 881 CD2 PHE A 89 5.536 -13.608 17.245 1.00 40.55 C ATOM 882 CE1 PHE A 89 3.623 -12.679 15.502 1.00 37.93 C ATOM 883 CE2 PHE A 89 5.906 -13.044 16.032 1.00 41.55 C ATOM 884 CZ PHE A 89 4.949 -12.578 15.167 1.00 38.86 C ATOM 885 H PHE A 89 4.364 -12.023 20.144 1.00 0.00 H ATOM 886 N LYS A 90 1.641 -15.058 21.192 1.00 45.24 N ATOM 887 CA LYS A 90 1.447 -15.953 22.357 1.00 48.95 C ATOM 888 C LYS A 90 2.466 -17.096 22.255 1.00 49.57 C ATOM 889 O LYS A 90 2.062 -18.263 22.263 1.00 50.40 O ATOM 890 CB LYS A 90 0.000 -16.435 22.404 1.00 49.51 C ATOM 891 CG LYS A 90 -1.027 -15.334 22.596 1.00 49.62 C ATOM 892 CD LYS A 90 -2.449 -15.821 22.437 1.00 50.89 C ATOM 893 CE LYS A 90 -3.463 -14.788 22.873 1.00 49.97 C ATOM 894 NZ LYS A 90 -4.802 -15.089 22.328 1.00 52.47 N ATOM 895 HZ1 LYS A 90 -4.759 -15.094 21.289 1.00 0.00 H ATOM 896 HZ2 LYS A 90 -5.112 -16.022 22.668 1.00 0.00 H ATOM 897 HZ3 LYS A 90 -5.475 -14.362 22.645 1.00 0.00 H ATOM 898 H LYS A 90 1.005 -15.174 20.377 1.00 0.00 H ATOM 899 N ASN A 91 3.740 -16.742 22.132 1.00 52.06 N ATOM 900 CA ASN A 91 4.876 -17.682 21.908 1.00 54.70 C ATOM 901 C ASN A 91 5.750 -17.671 23.154 1.00 54.96 C ATOM 902 O ASN A 91 5.991 -16.598 23.683 1.00 56.54 O ATOM 903 CB ASN A 91 5.697 -17.304 20.673 1.00 54.13 C ATOM 904 CG ASN A 91 6.636 -18.407 20.229 1.00 57.81 C ATOM 905 OD1 ASN A 91 6.694 -19.477 20.853 1.00 59.86 O ATOM 906 ND2 ASN A 91 7.371 -18.163 19.148 1.00 52.86 N ATOM 907 HD22 ASN A 91 7.288 -17.250 18.658 1.00 0.00 H ATOM 908 HD21 ASN A 91 8.029 -18.886 18.793 1.00 0.00 H ATOM 909 H ASN A 91 3.963 -15.728 22.197 1.00 0.00 H ATOM 910 N LYS A 92 6.183 -18.827 23.605 1.00 59.57 N ATOM 911 CA LYS A 92 7.004 -18.963 24.826 1.00 64.25 C ATOM 912 C LYS A 92 8.470 -18.718 24.458 1.00 63.09 C ATOM 913 O LYS A 92 9.218 -18.263 25.329 1.00 67.02 O ATOM 914 CB LYS A 92 6.738 -20.327 25.466 1.00 69.42 C ATOM 915 CG LYS A 92 5.287 -20.538 25.870 1.00 74.87 C ATOM 916 CD LYS A 92 5.001 -21.872 26.502 1.00 81.60 C ATOM 917 CE LYS A 92 3.583 -21.963 27.026 1.00 86.70 C ATOM 918 NZ LYS A 92 3.309 -23.278 27.644 1.00 91.38 N ATOM 919 HZ1 LYS A 92 3.445 -24.027 26.936 1.00 0.00 H ATOM 920 HZ2 LYS A 92 3.962 -23.429 28.439 1.00 0.00 H ATOM 921 HZ3 LYS A 92 2.328 -23.300 27.990 1.00 0.00 H ATOM 922 H LYS A 92 5.936 -19.688 23.077 1.00 0.00 H ATOM 923 N GLU A 93 8.831 -18.907 23.186 1.00 60.04 N ATOM 924 CA GLU A 93 10.237 -18.797 22.699 1.00 59.01 C ATOM 925 C GLU A 93 10.312 -17.760 21.572 1.00 53.45 C ATOM 926 O GLU A 93 9.267 -17.204 21.204 1.00 54.18 O ATOM 927 CB GLU A 93 10.763 -20.175 22.262 1.00 62.82 C ATOM 928 CG GLU A 93 10.131 -20.744 20.987 1.00 63.40 C ATOM 929 CD GLU A 93 10.780 -22.051 20.521 1.00 62.97 C ATOM 930 OE1 GLU A 93 11.483 -22.659 21.328 1.00 64.09 O ATOM 931 OE2 GLU A 93 10.585 -22.445 19.344 1.00 62.90 O ATOM 932 H GLU A 93 8.090 -19.144 22.496 1.00 0.00 H ATOM 933 N GLU A 94 11.491 -17.559 21.010 1.00 49.52 N ATOM 934 CA GLU A 94 11.706 -16.660 19.857 1.00 47.77 C ATOM 935 C GLU A 94 11.074 -17.279 18.618 1.00 48.83 C ATOM 936 O GLU A 94 10.991 -18.493 18.502 1.00 51.89 O ATOM 937 CB GLU A 94 13.193 -16.391 19.642 1.00 48.03 C ATOM 938 CG GLU A 94 13.839 -15.672 20.804 1.00 49.37 C ATOM 939 CD GLU A 94 15.223 -15.088 20.549 1.00 51.42 C ATOM 940 OE1 GLU A 94 15.834 -15.373 19.468 1.00 51.02 O ATOM 941 OE2 GLU A 94 15.704 -14.365 21.430 1.00 54.92 O ATOM 942 H GLU A 94 12.313 -18.061 21.401 1.00 0.00 H ATOM 943 N PRO A 95 10.577 -16.455 17.669 1.00 50.70 N ATOM 944 CA PRO A 95 10.382 -15.023 17.910 1.00 47.13 C ATOM 945 C PRO A 95 9.114 -14.719 18.738 1.00 44.76 C ATOM 946 O PRO A 95 8.121 -15.316 18.523 1.00 43.78 O ATOM 947 CB PRO A 95 10.285 -14.431 16.502 1.00 46.90 C ATOM 948 CG PRO A 95 9.761 -15.564 15.652 1.00 49.84 C ATOM 949 CD PRO A 95 10.306 -16.834 16.281 1.00 51.24 C ATOM 950 N ARG A 96 9.213 -13.731 19.609 1.00 46.09 N ATOM 951 CA ARG A 96 8.189 -13.321 20.605 1.00 47.55 C ATOM 952 C ARG A 96 7.274 -12.268 19.989 1.00 45.86 C ATOM 953 O ARG A 96 6.216 -12.044 20.509 1.00 43.69 O ATOM 954 CB ARG A 96 8.891 -12.734 21.830 1.00 50.47 C ATOM 955 CG ARG A 96 10.015 -13.613 22.358 1.00 55.22 C ATOM 956 CD ARG A 96 9.472 -14.935 22.854 1.00 58.07 C ATOM 957 NE ARG A 96 8.421 -14.684 23.803 1.00 60.39 N ATOM 958 CZ ARG A 96 8.618 -14.168 25.005 1.00 67.21 C ATOM 959 NH1 ARG A 96 7.583 -13.908 25.786 1.00 71.54 N ATOM 960 NH2 ARG A 96 9.851 -13.936 25.440 1.00 68.69 N ATOM 961 HE ARG A 96 7.447 -14.923 23.528 1.00 0.00 H ATOM 962 HH12 ARG A 96 7.734 -13.502 26.732 1.00 0.00 H ATOM 963 HH11 ARG A 96 6.618 -14.109 25.455 1.00 0.00 H ATOM 964 HH22 ARG A 96 10.001 -13.530 26.386 1.00 0.00 H ATOM 965 HH21 ARG A 96 10.667 -14.160 24.835 1.00 0.00 H ATOM 966 H ARG A 96 10.098 -13.184 19.597 1.00 0.00 H ATOM 967 N LYS A 97 7.743 -11.598 18.958 1.00 45.02 N ATOM 968 CA LYS A 97 7.018 -10.493 18.314 1.00 45.41 C ATOM 969 C LYS A 97 7.639 -10.249 16.956 1.00 45.03 C ATOM 970 O LYS A 97 8.734 -10.753 16.712 1.00 43.59 O ATOM 971 CB LYS A 97 7.096 -9.225 19.156 1.00 45.08 C ATOM 972 CG LYS A 97 8.432 -8.527 19.067 1.00 48.58 C ATOM 973 CD LYS A 97 8.546 -7.344 19.941 1.00 53.08 C ATOM 974 CE LYS A 97 9.978 -6.927 20.168 1.00 54.14 C ATOM 975 NZ LYS A 97 10.025 -5.745 21.038 1.00 57.16 N ATOM 976 HZ1 LYS A 97 9.508 -4.963 20.587 1.00 0.00 H ATOM 977 HZ2 LYS A 97 9.585 -5.972 21.953 1.00 0.00 H ATOM 978 HZ3 LYS A 97 11.015 -5.466 21.188 1.00 0.00 H ATOM 979 H LYS A 97 8.674 -11.864 18.579 1.00 0.00 H ATOM 980 N VAL A 98 6.941 -9.522 16.109 1.00 42.51 N ATOM 981 CA VAL A 98 7.477 -8.992 14.837 1.00 40.77 C ATOM 982 C VAL A 98 7.127 -7.510 14.768 1.00 40.85 C ATOM 983 O VAL A 98 6.038 -7.114 15.250 1.00 42.60 O ATOM 984 CB VAL A 98 6.939 -9.777 13.634 1.00 41.04 C ATOM 985 CG1 VAL A 98 5.435 -9.600 13.467 1.00 43.71 C ATOM 986 CG2 VAL A 98 7.666 -9.425 12.352 1.00 40.99 C ATOM 987 H VAL A 98 5.952 -9.307 16.349 1.00 0.00 H ATOM 988 N CYS A 99 8.035 -6.731 14.217 1.00 42.51 N ATOM 989 CA CYS A 99 8.017 -5.271 14.203 1.00 43.56 C ATOM 990 C CYS A 99 7.967 -4.810 12.759 1.00 44.25 C ATOM 991 O CYS A 99 8.791 -5.285 11.944 1.00 45.46 O ATOM 992 CB CYS A 99 9.235 -4.732 14.926 1.00 48.31 C ATOM 993 SG CYS A 99 9.296 -5.285 16.648 1.00 59.43 S ATOM 994 H CYS A 99 8.838 -7.198 13.749 1.00 0.00 H ATOM 995 N PHE A 100 6.954 -4.048 12.427 1.00 40.71 N ATOM 996 CA PHE A 100 6.784 -3.444 11.097 1.00 41.60 C ATOM 997 C PHE A 100 7.030 -1.953 11.234 1.00 38.99 C ATOM 998 O PHE A 100 6.797 -1.414 12.313 1.00 38.93 O ATOM 999 CB PHE A 100 5.393 -3.760 10.545 1.00 41.27 C ATOM 1000 CG PHE A 100 5.105 -5.233 10.393 1.00 41.43 C ATOM 1001 CD1 PHE A 100 5.625 -5.950 9.331 1.00 42.31 C ATOM 1002 CD2 PHE A 100 4.299 -5.902 11.305 1.00 41.97 C ATOM 1003 CE1 PHE A 100 5.390 -7.311 9.214 1.00 41.70 C ATOM 1004 CE2 PHE A 100 4.046 -7.257 11.168 1.00 41.53 C ATOM 1005 CZ PHE A 100 4.581 -7.950 10.113 1.00 42.34 C ATOM 1006 H PHE A 100 6.227 -3.859 13.147 1.00 0.00 H ATOM 1007 N THR A 101 7.477 -1.330 10.163 1.00 37.53 N ATOM 1008 CA THR A 101 7.572 0.142 9.995 1.00 41.70 C ATOM 1009 C THR A 101 6.496 0.555 8.998 1.00 38.07 C ATOM 1010 O THR A 101 6.651 0.217 7.831 1.00 37.55 O ATOM 1011 CB THR A 101 8.996 0.519 9.544 1.00 42.11 C ATOM 1012 OG1 THR A 101 9.848 -0.079 10.505 1.00 47.85 O ATOM 1013 CG2 THR A 101 9.257 1.999 9.483 1.00 45.00 C ATOM 1014 HG1 THR A 101 10.791 0.122 10.279 1.00 0.00 H ATOM 1015 H THR A 101 7.790 -1.920 9.366 1.00 0.00 H ATOM 1016 N TYR A 102 5.378 1.096 9.471 1.00 39.61 N ATOM 1017 CA TYR A 102 4.193 1.360 8.625 1.00 39.30 C ATOM 1018 C TYR A 102 4.207 2.816 8.141 1.00 40.01 C ATOM 1019 O TYR A 102 4.359 3.741 8.946 1.00 42.24 O ATOM 1020 CB TYR A 102 2.876 0.993 9.314 1.00 38.92 C ATOM 1021 CG TYR A 102 1.728 0.964 8.339 1.00 38.04 C ATOM 1022 CD1 TYR A 102 1.498 -0.147 7.534 1.00 39.20 C ATOM 1023 CD2 TYR A 102 0.962 2.098 8.104 1.00 38.84 C ATOM 1024 CE1 TYR A 102 0.525 -0.133 6.540 1.00 39.04 C ATOM 1025 CE2 TYR A 102 -0.019 2.125 7.122 1.00 37.53 C ATOM 1026 CZ TYR A 102 -0.228 1.019 6.321 1.00 38.18 C ATOM 1027 OH TYR A 102 -1.200 1.044 5.344 1.00 37.89 O ATOM 1028 HH TYR A 102 -1.001 1.770 4.701 1.00 0.00 H ATOM 1029 H TYR A 102 5.334 1.345 10.480 1.00 0.00 H ATOM 1030 N ASP A 103 4.097 2.986 6.826 1.00 39.82 N ATOM 1031 CA ASP A 103 4.013 4.292 6.159 1.00 41.27 C ATOM 1032 C ASP A 103 2.550 4.775 6.227 1.00 39.89 C ATOM 1033 O ASP A 103 1.771 4.440 5.320 1.00 39.02 O ATOM 1034 CB ASP A 103 4.533 4.192 4.734 1.00 44.56 C ATOM 1035 CG ASP A 103 4.558 5.524 4.013 1.00 50.31 C ATOM 1036 OD1 ASP A 103 4.353 6.567 4.695 1.00 52.23 O ATOM 1037 OD2 ASP A 103 4.735 5.514 2.756 1.00 58.17 O ATOM 1038 H ASP A 103 4.069 2.135 6.229 1.00 0.00 H ATOM 1039 N LEU A 104 2.205 5.551 7.250 1.00 38.48 N ATOM 1040 CA LEU A 104 0.865 6.176 7.372 1.00 40.79 C ATOM 1041 C LEU A 104 0.849 7.511 6.633 1.00 40.25 C ATOM 1042 O LEU A 104 1.065 8.558 7.281 1.00 41.35 O ATOM 1043 CB LEU A 104 0.502 6.370 8.835 1.00 41.90 C ATOM 1044 CG LEU A 104 -0.948 6.797 9.064 1.00 44.08 C ATOM 1045 CD1 LEU A 104 -1.844 5.589 9.155 1.00 44.83 C ATOM 1046 CD2 LEU A 104 -1.067 7.631 10.311 1.00 48.12 C ATOM 1047 H LEU A 104 2.906 5.728 7.998 1.00 0.00 H ATOM 1048 N PHE A 105 0.557 7.481 5.347 1.00 40.42 N ATOM 1049 CA PHE A 105 0.502 8.682 4.498 1.00 44.49 C ATOM 1050 C PHE A 105 -0.958 9.103 4.332 1.00 44.90 C ATOM 1051 O PHE A 105 -1.870 8.251 4.426 1.00 43.59 O ATOM 1052 CB PHE A 105 1.203 8.439 3.164 1.00 44.63 C ATOM 1053 CG PHE A 105 0.605 7.341 2.347 1.00 45.90 C ATOM 1054 CD1 PHE A 105 -0.409 7.605 1.441 1.00 47.26 C ATOM 1055 CD2 PHE A 105 1.084 6.045 2.455 1.00 48.13 C ATOM 1056 CE1 PHE A 105 -0.961 6.586 0.684 1.00 49.24 C ATOM 1057 CE2 PHE A 105 0.522 5.020 1.710 1.00 50.50 C ATOM 1058 CZ PHE A 105 -0.495 5.292 0.821 1.00 51.62 C ATOM 1059 H PHE A 105 0.355 6.559 4.910 1.00 0.00 H ATOM 1060 N LEU A 106 -1.160 10.385 4.090 1.00 45.23 N ATOM 1061 CA LEU A 106 -2.489 11.009 3.935 1.00 47.79 C ATOM 1062 C LEU A 106 -2.657 11.434 2.476 1.00 49.28 C ATOM 1063 O LEU A 106 -1.651 11.510 1.788 1.00 48.96 O ATOM 1064 CB LEU A 106 -2.572 12.203 4.882 1.00 47.12 C ATOM 1065 CG LEU A 106 -2.348 11.901 6.359 1.00 45.31 C ATOM 1066 CD1 LEU A 106 -2.578 13.150 7.182 1.00 48.90 C ATOM 1067 CD2 LEU A 106 -3.260 10.789 6.848 1.00 46.08 C ATOM 1068 H LEU A 106 -0.325 10.998 4.002 1.00 0.00 H ATOM 1069 N ASN A 107 -3.896 11.602 2.019 1.00 48.53 N ATOM 1070 CA ASN A 107 -4.216 12.140 0.670 1.00 52.57 C ATOM 1071 C ASN A 107 -4.121 13.668 0.728 1.00 54.34 C ATOM 1072 O ASN A 107 -4.726 14.258 1.630 1.00 53.71 O ATOM 1073 CB ASN A 107 -5.582 11.652 0.159 1.00 50.81 C ATOM 1074 CG ASN A 107 -6.736 11.963 1.093 1.00 50.71 C ATOM 1075 OD1 ASN A 107 -6.645 11.752 2.304 1.00 48.65 O ATOM 1076 ND2 ASN A 107 -7.841 12.437 0.532 1.00 51.70 N ATOM 1077 HD22 ASN A 107 -7.874 12.600 -0.495 1.00 0.00 H ATOM 1078 HD21 ASN A 107 -8.674 12.645 1.119 1.00 0.00 H ATOM 1079 H ASN A 107 -4.687 11.342 2.642 1.00 0.00 H ATOM 1080 N LEU A 108 -3.335 14.269 -0.158 1.00 63.32 N ATOM 1081 CA LEU A 108 -3.161 15.745 -0.246 1.00 71.18 C ATOM 1082 C LEU A 108 -4.212 16.335 -1.197 1.00 75.91 C ATOM 1083 O LEU A 108 -5.116 15.576 -1.637 1.00 73.66 O ATOM 1084 CB LEU A 108 -1.732 16.066 -0.705 1.00 77.56 C ATOM 1085 CG LEU A 108 -1.242 15.328 -1.952 1.00 80.97 C ATOM 1086 CD1 LEU A 108 -1.813 15.950 -3.211 1.00 85.23 C ATOM 1087 CD2 LEU A 108 0.279 15.311 -2.011 1.00 81.59 C ATOM 1088 H LEU A 108 -2.810 13.673 -0.830 1.00 0.00 H ATOM 1089 N GLU A 109 -4.145 17.660 -1.411 1.00 84.80 N ATOM 1090 CA GLU A 109 -4.917 18.432 -2.432 1.00 86.77 C ATOM 1091 C GLU A 109 -6.350 17.898 -2.504 1.00 81.16 C ATOM 1092 O GLU A 109 -7.048 17.972 -1.488 1.00 78.47 O ATOM 1093 CB GLU A 109 -4.223 18.363 -3.800 1.00 95.57 C ATOM 1094 CG GLU A 109 -2.901 19.123 -3.864 1.00102.23 C ATOM 1095 CD GLU A 109 -3.021 20.596 -4.252 1.00109.10 C ATOM 1096 OE1 GLU A 109 -4.171 21.098 -4.353 1.00111.04 O ATOM 1097 OE2 GLU A 109 -1.965 21.233 -4.487 1.00114.21 O ATOM 1098 H GLU A 109 -3.493 18.201 -0.808 1.00 0.00 H ATOM 1099 N GLY A 110 -6.762 17.403 -3.678 1.00 79.92 N ATOM 1100 CA GLY A 110 -8.086 16.796 -3.922 1.00 78.30 C ATOM 1101 C GLY A 110 -7.965 15.348 -4.379 1.00 76.06 C ATOM 1102 O GLY A 110 -8.885 14.863 -5.076 1.00 74.30 O ATOM 1103 H GLY A 110 -6.100 17.450 -4.478 1.00 0.00 H ATOM 1104 N ASN A 111 -6.862 14.686 -4.020 1.00 74.21 N ATOM 1105 CA ASN A 111 -6.630 13.244 -4.290 1.00 68.81 C ATOM 1106 C ASN A 111 -7.720 12.448 -3.599 1.00 60.90 C ATOM 1107 O ASN A 111 -8.155 12.821 -2.526 1.00 57.10 O ATOM 1108 CB ASN A 111 -5.251 12.795 -3.817 1.00 68.04 C ATOM 1109 CG ASN A 111 -4.151 13.242 -4.745 1.00 72.12 C ATOM 1110 OD1 ASN A 111 -4.389 13.485 -5.927 1.00 76.07 O ATOM 1111 ND2 ASN A 111 -2.944 13.349 -4.220 1.00 73.05 N ATOM 1112 HD22 ASN A 111 -2.793 13.132 -3.214 1.00 0.00 H ATOM 1113 HD21 ASN A 111 -2.144 13.650 -4.812 1.00 0.00 H ATOM 1114 H ASN A 111 -6.118 15.214 -3.520 1.00 0.00 H ATOM 1115 N PRO A 112 -8.171 11.315 -4.170 1.00 58.54 N ATOM 1116 CA PRO A 112 -9.156 10.477 -3.497 1.00 58.38 C ATOM 1117 C PRO A 112 -8.686 10.068 -2.100 1.00 56.07 C ATOM 1118 O PRO A 112 -7.505 10.209 -1.758 1.00 54.52 O ATOM 1119 CB PRO A 112 -9.293 9.260 -4.430 1.00 59.09 C ATOM 1120 CG PRO A 112 -8.892 9.793 -5.797 1.00 61.23 C ATOM 1121 CD PRO A 112 -7.814 10.818 -5.505 1.00 61.02 C ATOM 1122 N PRO A 113 -9.589 9.558 -1.243 1.00 53.33 N ATOM 1123 CA PRO A 113 -9.184 9.007 0.043 1.00 52.22 C ATOM 1124 C PRO A 113 -8.191 7.841 -0.136 1.00 49.80 C ATOM 1125 O PRO A 113 -8.096 7.288 -1.209 1.00 48.58 O ATOM 1126 CB PRO A 113 -10.490 8.509 0.685 1.00 54.00 C ATOM 1127 CG PRO A 113 -11.592 9.208 -0.110 1.00 55.06 C ATOM 1128 CD PRO A 113 -11.021 9.401 -1.502 1.00 55.25 C ATOM 1129 N VAL A 114 -7.408 7.578 0.888 1.00 47.15 N ATOM 1130 CA VAL A 114 -6.341 6.542 0.890 1.00 47.86 C ATOM 1131 C VAL A 114 -6.931 5.269 1.501 1.00 44.65 C ATOM 1132 O VAL A 114 -7.575 5.362 2.544 1.00 44.92 O ATOM 1133 CB VAL A 114 -5.101 7.038 1.658 1.00 48.34 C ATOM 1134 CG1 VAL A 114 -4.164 5.905 2.034 1.00 51.30 C ATOM 1135 CG2 VAL A 114 -4.371 8.109 0.881 1.00 48.54 C ATOM 1136 H VAL A 114 -7.545 8.133 1.757 1.00 0.00 H ATOM 1137 N ASN A 115 -6.775 4.148 0.829 1.00 43.53 N ATOM 1138 CA ASN A 115 -7.287 2.839 1.303 1.00 44.09 C ATOM 1139 C ASN A 115 -6.258 1.785 0.928 1.00 41.92 C ATOM 1140 O ASN A 115 -6.348 1.258 -0.200 1.00 42.86 O ATOM 1141 CB ASN A 115 -8.685 2.538 0.737 1.00 43.34 C ATOM 1142 CG ASN A 115 -9.339 1.322 1.354 1.00 46.52 C ATOM 1143 OD1 ASN A 115 -8.765 0.662 2.227 1.00 45.93 O ATOM 1144 ND2 ASN A 115 -10.524 0.989 0.879 1.00 47.18 N ATOM 1145 HD22 ASN A 115 -10.972 1.572 0.144 1.00 0.00 H ATOM 1146 HD21 ASN A 115 -11.010 0.143 1.240 1.00 0.00 H ATOM 1147 H ASN A 115 -6.268 4.182 -0.078 1.00 0.00 H ATOM 1148 N HIS A 116 -5.248 1.593 1.778 1.00 40.65 N ATOM 1149 CA HIS A 116 -4.032 0.794 1.456 1.00 42.26 C ATOM 1150 C HIS A 116 -3.982 -0.470 2.294 1.00 38.55 C ATOM 1151 O HIS A 116 -4.312 -0.411 3.492 1.00 38.22 O ATOM 1152 CB HIS A 116 -2.759 1.622 1.629 1.00 47.67 C ATOM 1153 CG HIS A 116 -2.273 2.189 0.345 1.00 56.23 C ATOM 1154 ND1 HIS A 116 -3.011 3.162 -0.364 1.00 58.84 N ATOM 1155 CD2 HIS A 116 -1.189 1.897 -0.412 1.00 59.57 C ATOM 1156 CE1 HIS A 116 -2.373 3.467 -1.470 1.00 63.86 C ATOM 1157 NE2 HIS A 116 -1.241 2.708 -1.527 1.00 67.04 N ATOM 1158 H HIS A 116 -5.313 2.027 2.721 1.00 0.00 H ATOM 1159 N LEU A 117 -3.441 -1.525 1.717 1.00 38.80 N ATOM 1160 CA LEU A 117 -3.259 -2.824 2.386 1.00 39.45 C ATOM 1161 C LEU A 117 -1.835 -3.331 2.158 1.00 37.79 C ATOM 1162 O LEU A 117 -1.352 -3.345 0.989 1.00 37.44 O ATOM 1163 CB LEU A 117 -4.292 -3.808 1.834 1.00 42.61 C ATOM 1164 CG LEU A 117 -4.514 -5.052 2.673 1.00 44.79 C ATOM 1165 CD1 LEU A 117 -5.197 -4.701 3.980 1.00 45.76 C ATOM 1166 CD2 LEU A 117 -5.327 -6.075 1.899 1.00 47.71 C ATOM 1167 H LEU A 117 -3.124 -1.434 0.731 1.00 0.00 H ATOM 1168 N ARG A 118 -1.247 -3.839 3.211 1.00 34.94 N ATOM 1169 CA ARG A 118 0.096 -4.425 3.215 1.00 39.55 C ATOM 1170 C ARG A 118 -0.014 -5.865 3.721 1.00 39.16 C ATOM 1171 O ARG A 118 -0.367 -6.038 4.882 1.00 41.57 O ATOM 1172 CB ARG A 118 0.971 -3.533 4.083 1.00 39.22 C ATOM 1173 CG ARG A 118 2.373 -4.030 4.304 1.00 40.39 C ATOM 1174 CD ARG A 118 3.172 -2.983 5.052 1.00 39.84 C ATOM 1175 NE ARG A 118 4.338 -3.597 5.621 1.00 39.87 N ATOM 1176 CZ ARG A 118 5.293 -2.968 6.261 1.00 39.02 C ATOM 1177 NH1 ARG A 118 5.235 -1.663 6.434 1.00 37.98 N ATOM 1178 NH2 ARG A 118 6.325 -3.652 6.707 1.00 41.75 N ATOM 1179 HE ARG A 118 4.433 -4.627 5.517 1.00 0.00 H ATOM 1180 HH12 ARG A 118 5.997 -1.172 6.943 1.00 0.00 H ATOM 1181 HH11 ARG A 118 4.427 -1.124 6.061 1.00 0.00 H ATOM 1182 HH22 ARG A 118 7.090 -3.166 7.217 1.00 0.00 H ATOM 1183 HH21 ARG A 118 6.375 -4.679 6.550 1.00 0.00 H ATOM 1184 H ARG A 118 -1.771 -3.826 4.110 1.00 0.00 H ATOM 1185 N CYS A 119 0.166 -6.832 2.837 1.00 39.53 N ATOM 1186 CA CYS A 119 0.074 -8.282 3.126 1.00 44.52 C ATOM 1187 C CYS A 119 1.432 -8.807 3.562 1.00 45.12 C ATOM 1188 O CYS A 119 2.390 -8.615 2.822 1.00 47.60 O ATOM 1189 CB CYS A 119 -0.404 -9.042 1.908 1.00 47.68 C ATOM 1190 SG CYS A 119 -2.078 -8.570 1.426 1.00 52.51 S ATOM 1191 H CYS A 119 0.390 -6.552 1.861 1.00 0.00 H ATOM 1192 N GLU A 120 1.505 -9.362 4.762 1.00 45.29 N ATOM 1193 CA GLU A 120 2.756 -9.891 5.366 1.00 46.19 C ATOM 1194 C GLU A 120 2.594 -11.399 5.576 1.00 46.82 C ATOM 1195 O GLU A 120 1.589 -11.807 6.177 1.00 47.34 O ATOM 1196 CB GLU A 120 3.055 -9.184 6.681 1.00 43.66 C ATOM 1197 CG GLU A 120 3.323 -7.691 6.528 1.00 46.96 C ATOM 1198 CD GLU A 120 4.607 -7.322 5.796 1.00 47.11 C ATOM 1199 OE1 GLU A 120 5.502 -8.148 5.732 1.00 47.05 O ATOM 1200 OE2 GLU A 120 4.676 -6.211 5.269 1.00 51.11 O ATOM 1201 H GLU A 120 0.629 -9.432 5.319 1.00 0.00 H ATOM 1202 N LYS A 121 3.547 -12.179 5.096 1.00 46.17 N ATOM 1203 CA LYS A 121 3.596 -13.643 5.293 1.00 49.69 C ATOM 1204 C LYS A 121 4.643 -13.949 6.368 1.00 47.38 C ATOM 1205 O LYS A 121 5.769 -13.576 6.187 1.00 47.30 O ATOM 1206 CB LYS A 121 3.895 -14.327 3.956 1.00 52.65 C ATOM 1207 CG LYS A 121 3.727 -15.838 3.942 1.00 59.20 C ATOM 1208 CD LYS A 121 4.252 -16.492 2.660 1.00 62.38 C ATOM 1209 CE LYS A 121 3.861 -15.734 1.408 1.00 65.61 C ATOM 1210 NZ LYS A 121 3.904 -16.599 0.205 1.00 71.26 N ATOM 1211 HZ1 LYS A 121 4.869 -16.966 0.078 1.00 0.00 H ATOM 1212 HZ2 LYS A 121 3.243 -17.393 0.327 1.00 0.00 H ATOM 1213 HZ3 LYS A 121 3.630 -16.043 -0.630 1.00 0.00 H ATOM 1214 H LYS A 121 4.310 -11.735 4.546 1.00 0.00 H ATOM 1215 N LEU A 122 4.218 -14.449 7.517 1.00 45.42 N ATOM 1216 CA LEU A 122 5.120 -14.830 8.623 1.00 42.42 C ATOM 1217 C LEU A 122 5.415 -16.326 8.514 1.00 44.38 C ATOM 1218 O LEU A 122 4.454 -17.121 8.437 1.00 40.93 O ATOM 1219 CB LEU A 122 4.450 -14.498 9.956 1.00 42.50 C ATOM 1220 CG LEU A 122 4.096 -13.025 10.177 1.00 41.37 C ATOM 1221 CD1 LEU A 122 3.409 -12.840 11.535 1.00 41.06 C ATOM 1222 CD2 LEU A 122 5.346 -12.155 10.087 1.00 41.61 C ATOM 1223 H LEU A 122 3.195 -14.581 7.648 1.00 0.00 H ATOM 1224 N THR A 123 6.688 -16.690 8.519 1.00 42.82 N ATOM 1225 CA THR A 123 7.153 -18.085 8.505 1.00 46.17 C ATOM 1226 C THR A 123 7.758 -18.411 9.863 1.00 45.15 C ATOM 1227 O THR A 123 8.789 -17.840 10.185 1.00 46.63 O ATOM 1228 CB THR A 123 8.118 -18.294 7.342 1.00 48.47 C ATOM 1229 OG1 THR A 123 7.373 -17.992 6.160 1.00 49.04 O ATOM 1230 CG2 THR A 123 8.677 -19.700 7.280 1.00 50.00 C ATOM 1231 HG1 THR A 123 7.953 -18.111 5.366 1.00 0.00 H ATOM 1232 H THR A 123 7.407 -15.939 8.534 1.00 0.00 H ATOM 1233 N PHE A 124 7.137 -19.306 10.620 1.00 45.19 N ATOM 1234 CA PHE A 124 7.712 -19.872 11.867 1.00 46.99 C ATOM 1235 C PHE A 124 8.340 -21.231 11.582 1.00 47.14 C ATOM 1236 O PHE A 124 7.607 -22.189 11.329 1.00 48.76 O ATOM 1237 CB PHE A 124 6.655 -19.970 12.952 1.00 46.79 C ATOM 1238 CG PHE A 124 6.099 -18.643 13.349 1.00 46.52 C ATOM 1239 CD1 PHE A 124 6.712 -17.891 14.335 1.00 44.33 C ATOM 1240 CD2 PHE A 124 4.979 -18.119 12.702 1.00 47.22 C ATOM 1241 CE1 PHE A 124 6.215 -16.645 14.677 1.00 44.17 C ATOM 1242 CE2 PHE A 124 4.489 -16.875 13.051 1.00 44.60 C ATOM 1243 CZ PHE A 124 5.112 -16.141 14.036 1.00 44.80 C ATOM 1244 H PHE A 124 6.194 -19.630 10.324 1.00 0.00 H ATOM 1245 N ASN A 125 9.660 -21.320 11.721 1.00 48.82 N ATOM 1246 CA ASN A 125 10.412 -22.596 11.649 1.00 49.41 C ATOM 1247 C ASN A 125 10.350 -23.289 12.992 1.00 51.07 C ATOM 1248 O ASN A 125 10.702 -22.661 13.987 1.00 50.60 O ATOM 1249 CB ASN A 125 11.840 -22.376 11.208 1.00 51.25 C ATOM 1250 CG ASN A 125 11.879 -21.860 9.799 1.00 52.33 C ATOM 1251 OD1 ASN A 125 11.194 -22.399 8.935 1.00 53.54 O ATOM 1252 ND2 ASN A 125 12.562 -20.753 9.589 1.00 52.24 N ATOM 1253 HD22 ASN A 125 13.127 -20.337 10.357 1.00 0.00 H ATOM 1254 HD21 ASN A 125 12.536 -20.295 8.656 1.00 0.00 H ATOM 1255 H ASN A 125 10.195 -20.444 11.890 1.00 0.00 H ATOM 1256 N ASN A 126 9.882 -24.541 12.998 1.00 53.52 N ATOM 1257 CA ASN A 126 9.938 -25.439 14.164 1.00 53.70 C ATOM 1258 C ASN A 126 9.400 -24.707 15.384 1.00 52.97 C ATOM 1259 O ASN A 126 10.046 -24.683 16.420 1.00 53.94 O ATOM 1260 CB ASN A 126 11.367 -25.925 14.426 1.00 57.78 C ATOM 1261 CG ASN A 126 12.065 -26.418 13.182 1.00 57.91 C ATOM 1262 OD1 ASN A 126 11.634 -27.381 12.565 1.00 60.97 O ATOM 1263 ND2 ASN A 126 13.160 -25.781 12.827 1.00 61.42 N ATOM 1264 HD22 ASN A 126 13.490 -24.966 13.382 1.00 0.00 H ATOM 1265 HD21 ASN A 126 13.695 -26.093 11.992 1.00 0.00 H ATOM 1266 H ASN A 126 9.451 -24.904 12.124 1.00 0.00 H ATOM 1267 N PRO A 127 8.183 -24.130 15.327 1.00 52.17 N ATOM 1268 CA PRO A 127 7.535 -23.621 16.536 1.00 51.91 C ATOM 1269 C PRO A 127 7.369 -24.730 17.585 1.00 52.60 C ATOM 1270 O PRO A 127 7.198 -25.876 17.207 1.00 51.89 O ATOM 1271 CB PRO A 127 6.150 -23.137 16.053 1.00 52.99 C ATOM 1272 CG PRO A 127 5.932 -23.876 14.730 1.00 53.57 C ATOM 1273 CD PRO A 127 7.319 -24.063 14.142 1.00 52.98 C ATOM 1274 N THR A 128 7.380 -24.368 18.860 1.00 54.79 N ATOM 1275 CA THR A 128 6.994 -25.263 19.980 1.00 58.50 C ATOM 1276 C THR A 128 5.646 -25.918 19.663 1.00 62.85 C ATOM 1277 O THR A 128 4.880 -25.375 18.829 1.00 61.53 O ATOM 1278 CB THR A 128 6.885 -24.512 21.310 1.00 59.58 C ATOM 1279 OG1 THR A 128 5.790 -23.591 21.204 1.00 60.67 O ATOM 1280 CG2 THR A 128 8.149 -23.779 21.679 1.00 58.00 C ATOM 1281 HG1 THR A 128 5.964 -22.957 20.464 1.00 0.00 H ATOM 1282 H THR A 128 7.677 -23.398 19.090 1.00 0.00 H ATOM 1283 N THR A 129 5.341 -27.005 20.349 1.00 64.38 N ATOM 1284 CA THR A 129 4.062 -27.725 20.241 1.00 66.35 C ATOM 1285 C THR A 129 2.918 -26.740 20.541 1.00 62.81 C ATOM 1286 O THR A 129 1.994 -26.645 19.722 1.00 55.42 O ATOM 1287 CB THR A 129 4.087 -28.961 21.156 1.00 72.31 C ATOM 1288 OG1 THR A 129 4.321 -28.521 22.495 1.00 79.28 O ATOM 1289 CG2 THR A 129 5.163 -29.956 20.772 1.00 70.49 C ATOM 1290 HG1 THR A 129 4.340 -29.304 23.100 1.00 0.00 H ATOM 1291 H THR A 129 6.053 -27.377 21.010 1.00 0.00 H ATOM 1292 N GLU A 130 2.988 -26.064 21.694 1.00 65.79 N ATOM 1293 CA GLU A 130 2.013 -25.041 22.167 1.00 67.34 C ATOM 1294 C GLU A 130 1.706 -24.057 21.042 1.00 64.13 C ATOM 1295 O GLU A 130 0.562 -24.054 20.522 1.00 61.94 O ATOM 1296 CB GLU A 130 2.602 -24.265 23.346 1.00 74.59 C ATOM 1297 CG GLU A 130 2.245 -24.845 24.688 1.00 83.89 C ATOM 1298 CD GLU A 130 0.926 -24.323 25.229 1.00 94.45 C ATOM 1299 OE1 GLU A 130 0.813 -23.079 25.396 1.00100.43 O ATOM 1300 OE2 GLU A 130 -0.005 -25.149 25.446 1.00101.08 O ATOM 1301 H GLU A 130 3.795 -26.271 22.316 1.00 0.00 H ATOM 1302 N PHE A 131 2.685 -23.235 20.698 1.00 59.65 N ATOM 1303 CA PHE A 131 2.525 -22.097 19.767 1.00 57.05 C ATOM 1304 C PHE A 131 2.095 -22.603 18.382 1.00 54.90 C ATOM 1305 O PHE A 131 1.193 -21.989 17.751 1.00 49.97 O ATOM 1306 CB PHE A 131 3.812 -21.300 19.687 1.00 54.90 C ATOM 1307 CG PHE A 131 3.675 -20.060 18.859 1.00 52.44 C ATOM 1308 CD1 PHE A 131 2.701 -19.122 19.155 1.00 50.95 C ATOM 1309 CD2 PHE A 131 4.472 -19.862 17.749 1.00 50.31 C ATOM 1310 CE1 PHE A 131 2.557 -17.991 18.376 1.00 49.90 C ATOM 1311 CE2 PHE A 131 4.331 -18.728 16.975 1.00 49.26 C ATOM 1312 CZ PHE A 131 3.379 -17.790 17.295 1.00 50.05 C ATOM 1313 H PHE A 131 3.626 -23.400 21.108 1.00 0.00 H ATOM 1314 N ARG A 132 2.657 -23.723 17.944 1.00 53.94 N ATOM 1315 CA ARG A 132 2.243 -24.397 16.686 1.00 57.05 C ATOM 1316 C ARG A 132 0.712 -24.591 16.666 1.00 57.17 C ATOM 1317 O ARG A 132 0.101 -24.383 15.592 1.00 51.64 O ATOM 1318 CB ARG A 132 2.940 -25.740 16.548 1.00 61.30 C ATOM 1319 CG ARG A 132 2.501 -26.536 15.334 1.00 64.13 C ATOM 1320 CD ARG A 132 3.443 -27.696 15.110 1.00 72.49 C ATOM 1321 NE ARG A 132 3.303 -28.698 16.155 1.00 76.40 N ATOM 1322 CZ ARG A 132 4.240 -29.574 16.498 1.00 81.57 C ATOM 1323 NH1 ARG A 132 3.996 -30.455 17.458 1.00 81.75 N ATOM 1324 NH2 ARG A 132 5.421 -29.559 15.896 1.00 82.22 N ATOM 1325 HE ARG A 132 2.401 -28.731 16.672 1.00 0.00 H ATOM 1326 HH12 ARG A 132 4.727 -31.143 17.730 1.00 0.00 H ATOM 1327 HH11 ARG A 132 3.074 -30.458 17.939 1.00 0.00 H ATOM 1328 HH22 ARG A 132 6.152 -30.247 16.168 1.00 0.00 H ATOM 1329 HH21 ARG A 132 5.617 -28.859 15.152 1.00 0.00 H ATOM 1330 H ARG A 132 3.422 -24.148 18.507 1.00 0.00 H ATOM 1331 N TYR A 133 0.125 -25.039 17.775 1.00 58.77 N ATOM 1332 CA TYR A 133 -1.339 -25.245 17.907 1.00 64.84 C ATOM 1333 C TYR A 133 -2.060 -23.942 17.542 1.00 59.40 C ATOM 1334 O TYR A 133 -3.003 -23.950 16.725 1.00 62.06 O ATOM 1335 CB TYR A 133 -1.736 -25.599 19.339 1.00 72.64 C ATOM 1336 CG TYR A 133 -1.309 -26.947 19.835 1.00 86.13 C ATOM 1337 CD1 TYR A 133 -1.493 -28.086 19.066 1.00 93.55 C ATOM 1338 CD2 TYR A 133 -0.826 -27.102 21.129 1.00 93.88 C ATOM 1339 CE1 TYR A 133 -1.151 -29.340 19.549 1.00100.62 C ATOM 1340 CE2 TYR A 133 -0.475 -28.346 21.626 1.00 97.27 C ATOM 1341 CZ TYR A 133 -0.642 -29.470 20.834 1.00101.46 C ATOM 1342 OH TYR A 133 -0.307 -30.699 21.317 1.00106.42 O ATOM 1343 HH TYR A 133 -0.489 -31.385 20.626 1.00 0.00 H ATOM 1344 H TYR A 133 0.727 -25.257 18.595 1.00 0.00 H ATOM 1345 N LYS A 134 -1.673 -22.875 18.225 1.00 53.69 N ATOM 1346 CA LYS A 134 -2.240 -21.515 18.094 1.00 51.61 C ATOM 1347 C LYS A 134 -2.155 -21.058 16.630 1.00 49.34 C ATOM 1348 O LYS A 134 -3.187 -20.661 16.081 1.00 51.81 O ATOM 1349 CB LYS A 134 -1.510 -20.592 19.068 1.00 50.56 C ATOM 1350 CG LYS A 134 -1.797 -20.875 20.542 1.00 50.26 C ATOM 1351 CD LYS A 134 -0.753 -20.340 21.454 1.00 52.20 C ATOM 1352 CE LYS A 134 -1.265 -19.959 22.815 1.00 55.02 C ATOM 1353 NZ LYS A 134 -2.170 -20.976 23.369 1.00 61.31 N ATOM 1354 HZ1 LYS A 134 -2.987 -21.093 22.736 1.00 0.00 H ATOM 1355 HZ2 LYS A 134 -1.663 -21.880 23.454 1.00 0.00 H ATOM 1356 HZ3 LYS A 134 -2.498 -20.672 24.308 1.00 0.00 H ATOM 1357 H LYS A 134 -0.904 -23.005 18.913 1.00 0.00 H ATOM 1358 N LEU A 135 -1.001 -21.209 15.994 1.00 49.22 N ATOM 1359 CA LEU A 135 -0.804 -20.826 14.575 1.00 46.92 C ATOM 1360 C LEU A 135 -1.815 -21.565 13.719 1.00 48.06 C ATOM 1361 O LEU A 135 -2.439 -20.915 12.875 1.00 45.62 O ATOM 1362 CB LEU A 135 0.611 -21.148 14.122 1.00 46.45 C ATOM 1363 CG LEU A 135 1.708 -20.279 14.720 1.00 47.02 C ATOM 1364 CD1 LEU A 135 3.093 -20.868 14.413 1.00 48.92 C ATOM 1365 CD2 LEU A 135 1.612 -18.845 14.218 1.00 44.30 C ATOM 1366 H LEU A 135 -0.197 -21.615 16.514 1.00 0.00 H ATOM 1367 N LEU A 136 -1.982 -22.876 13.951 1.00 51.46 N ATOM 1368 CA LEU A 136 -2.932 -23.728 13.183 1.00 51.62 C ATOM 1369 C LEU A 136 -4.384 -23.332 13.506 1.00 52.04 C ATOM 1370 O LEU A 136 -5.162 -23.198 12.546 1.00 51.41 O ATOM 1371 CB LEU A 136 -2.670 -25.202 13.478 1.00 55.22 C ATOM 1372 CG LEU A 136 -1.262 -25.705 13.109 1.00 56.09 C ATOM 1373 CD1 LEU A 136 -1.040 -27.087 13.658 1.00 56.80 C ATOM 1374 CD2 LEU A 136 -1.028 -25.681 11.597 1.00 55.45 C ATOM 1375 H LEU A 136 -1.420 -23.320 14.705 1.00 0.00 H ATOM 1376 N ARG A 137 -4.734 -23.170 14.792 1.00 53.17 N ATOM 1377 CA ARG A 137 -6.085 -22.699 15.243 1.00 56.59 C ATOM 1378 C ARG A 137 -6.455 -21.408 14.488 1.00 53.99 C ATOM 1379 O ARG A 137 -7.646 -21.156 14.301 1.00 51.87 O ATOM 1380 CB ARG A 137 -6.102 -22.408 16.747 1.00 62.62 C ATOM 1381 CG ARG A 137 -6.491 -23.583 17.624 1.00 69.82 C ATOM 1382 CD ARG A 137 -6.093 -23.362 19.074 1.00 75.22 C ATOM 1383 NE ARG A 137 -5.691 -24.614 19.720 1.00 86.11 N ATOM 1384 CZ ARG A 137 -4.645 -24.749 20.551 1.00 90.02 C ATOM 1385 NH1 ARG A 137 -4.366 -25.933 21.073 1.00 93.57 N ATOM 1386 NH2 ARG A 137 -3.884 -23.705 20.855 1.00 85.89 N ATOM 1387 HE ARG A 137 -6.259 -25.462 19.520 1.00 0.00 H ATOM 1388 HH12 ARG A 137 -3.556 -26.040 21.717 1.00 0.00 H ATOM 1389 HH11 ARG A 137 -4.957 -26.757 20.839 1.00 0.00 H ATOM 1390 HH22 ARG A 137 -3.076 -23.821 21.500 1.00 0.00 H ATOM 1391 HH21 ARG A 137 -4.095 -22.771 20.448 1.00 0.00 H ATOM 1392 H ARG A 137 -4.024 -23.384 15.521 1.00 0.00 H ATOM 1393 N ALA A 138 -5.464 -20.583 14.164 1.00 51.04 N ATOM 1394 CA ALA A 138 -5.646 -19.262 13.508 1.00 49.52 C ATOM 1395 C ALA A 138 -5.799 -19.460 12.008 1.00 49.49 C ATOM 1396 O ALA A 138 -6.116 -18.513 11.342 1.00 50.47 O ATOM 1397 CB ALA A 138 -4.484 -18.354 13.817 1.00 46.71 C ATOM 1398 H ALA A 138 -4.493 -20.883 14.385 1.00 0.00 H ATOM 1399 N GLY A 139 -5.572 -20.674 11.514 1.00 51.30 N ATOM 1400 CA GLY A 139 -5.679 -20.997 10.074 1.00 51.68 C ATOM 1401 C GLY A 139 -4.321 -20.947 9.381 1.00 49.41 C ATOM 1402 O GLY A 139 -4.291 -20.821 8.155 1.00 52.58 O ATOM 1403 H GLY A 139 -5.306 -21.434 12.173 1.00 0.00 H ATOM 1404 N GLY A 140 -3.239 -21.061 10.142 1.00 47.67 N ATOM 1405 CA GLY A 140 -1.875 -21.182 9.603 1.00 49.21 C ATOM 1406 C GLY A 140 -1.685 -22.496 8.874 1.00 52.32 C ATOM 1407 O GLY A 140 -2.490 -23.426 9.117 1.00 52.62 O ATOM 1408 H GLY A 140 -3.362 -21.065 11.175 1.00 0.00 H ATOM 1409 N VAL A 141 -0.639 -22.588 8.037 1.00 54.23 N ATOM 1410 CA VAL A 141 -0.443 -23.668 7.025 1.00 56.87 C ATOM 1411 C VAL A 141 0.976 -24.227 7.140 1.00 58.71 C ATOM 1412 O VAL A 141 1.942 -23.434 7.173 1.00 55.32 O ATOM 1413 CB VAL A 141 -0.718 -23.149 5.602 1.00 57.99 C ATOM 1414 CG1 VAL A 141 -0.143 -24.077 4.535 1.00 60.53 C ATOM 1415 CG2 VAL A 141 -2.204 -22.926 5.369 1.00 59.79 C ATOM 1416 H VAL A 141 0.091 -21.850 8.098 1.00 0.00 H ATOM 1417 N MET A 142 1.108 -25.547 7.075 1.00 63.52 N ATOM 1418 CA MET A 142 2.415 -26.231 7.088 1.00 64.92 C ATOM 1419 C MET A 142 3.017 -26.192 5.699 1.00 65.40 C ATOM 1420 O MET A 142 2.246 -26.297 4.733 1.00 65.06 O ATOM 1421 CB MET A 142 2.266 -27.668 7.531 1.00 72.50 C ATOM 1422 CG MET A 142 2.227 -27.796 9.007 1.00 77.70 C ATOM 1423 SD MET A 142 2.289 -29.497 9.526 1.00 92.10 S ATOM 1424 CE MET A 142 3.857 -29.995 8.848 1.00 85.54 C ATOM 1425 H MET A 142 0.247 -26.127 7.012 1.00 0.00 H ATOM 1426 N VAL A 143 4.348 -26.075 5.623 1.00 65.96 N ATOM 1427 CA VAL A 143 5.125 -25.880 4.363 1.00 72.51 C ATOM 1428 C VAL A 143 6.194 -26.966 4.247 1.00 75.97 C ATOM 1429 O VAL A 143 7.374 -26.615 4.341 1.00 82.78 O ATOM 1430 CB VAL A 143 5.781 -24.489 4.324 1.00 74.20 C ATOM 1431 CG1 VAL A 143 6.274 -24.149 2.926 1.00 76.79 C ATOM 1432 CG2 VAL A 143 4.854 -23.408 4.852 1.00 74.22 C ATOM 1433 H VAL A 143 4.884 -26.124 6.513 1.00 0.00 H ATOM 1434 N MET A 144 5.798 -28.217 4.004 1.00 78.37 N ATOM 1435 CA MET A 144 6.702 -29.303 3.508 1.00 81.74 C ATOM 1436 C MET A 144 6.139 -29.852 2.198 1.00 83.32 C ATOM 1437 O MET A 144 4.975 -29.578 1.909 1.00 81.91 O ATOM 1438 CB MET A 144 6.826 -30.449 4.521 1.00 81.91 C ATOM 1439 H MET A 144 4.799 -28.453 4.170 1.00 0.00 H TER 1440 MET A 144 HETATM 1441 O HOH 1 1.322 -8.163 27.173 1.00 63.54 O HETATM 1442 O HOH 2 6.881 -27.495 15.526 1.00 55.04 O HETATM 1443 O HOH 3 15.840 -28.776 14.364 1.00 50.51 O HETATM 1444 O HOH 4 -5.129 -10.878 20.760 1.00 36.29 O HETATM 1445 O HOH 5 2.785 -20.417 23.237 1.00 52.97 O HETATM 1446 O HOH 6 14.167 -13.644 23.282 1.00 51.80 O HETATM 1447 O HOH 7 0.132 2.349 26.234 1.00 61.73 O HETATM 1448 O HOH 8 6.069 -10.002 23.229 1.00 57.57 O HETATM 1449 O HOH 9 -8.811 -9.704 4.639 1.00 54.41 O HETATM 1450 O HOH 10 9.552 -20.544 17.832 1.00 46.64 O HETATM 1451 O HOH 11 -10.982 12.607 1.418 1.00 52.92 O HETATM 1452 O HOH 12 -2.221 12.035 -2.073 1.00 58.79 O HETATM 1453 O HOH 13 -3.537 -11.801 3.160 1.00 55.11 O HETATM 1454 O HOH 14 -8.475 -12.562 12.655 1.00 56.92 O HETATM 1455 O HOH 15 7.479 -21.446 19.268 1.00 60.12 O HETATM 1456 O HOH 16 -13.514 20.195 15.664 1.00 57.04 O HETATM 1457 O HOH 17 -8.138 -6.450 13.696 1.00 34.72 O HETATM 1458 O HOH 18 -14.719 19.758 11.155 1.00 60.68 O HETATM 1459 O HOH 19 -7.444 -3.967 23.548 1.00 61.03 O HETATM 1460 O HOH 20 9.221 -20.760 15.199 1.00 39.81 O HETATM 1461 O HOH 21 -12.432 -9.144 20.024 1.00 50.64 O HETATM 1462 O HOH 22 -7.003 -0.731 3.782 1.00 46.78 O HETATM 1463 O HOH 23 -9.717 -3.680 20.270 1.00 45.09 O HETATM 1464 O HOH 24 0.920 11.734 26.261 1.00 58.84 O HETATM 1465 O HOH 25 11.436 -33.776 10.322 1.00 62.62 O HETATM 1466 O HOH 26 3.978 7.595 0.963 1.00 61.21 O HETATM 1467 O HOH 27 -6.132 3.875 -1.943 1.00 41.52 O HETATM 1468 O HOH 28 8.812 6.165 13.486 1.00 65.11 O HETATM 1469 O HOH 29 -1.805 12.312 11.930 1.00 40.26 O HETATM 1470 O HOH 30 -9.548 -5.506 1.540 1.00 58.75 O HETATM 1471 O HOH 31 9.081 -6.206 23.766 1.00 65.63 O HETATM 1472 O HOH 32 10.672 -7.842 13.601 1.00 47.89 O HETATM 1473 O HOH 33 7.905 9.755 10.317 1.00 46.67 O HETATM 1474 O HOH 34 1.214 12.093 4.412 1.00 45.37 O HETATM 1475 O HOH 35 1.673 6.183 25.411 1.00 50.40 O HETATM 1476 O HOH 36 -6.439 -13.213 23.911 1.00 60.45 O HETATM 1477 O HOH 37 -14.997 22.240 12.577 1.00 68.11 O HETATM 1478 O HOH 38 1.287 2.003 3.681 1.00 59.60 O HETATM 1479 O HOH 39 3.838 0.498 4.920 1.00 33.59 O HETATM 1480 O HOH 40 -6.315 4.176 19.976 1.00 53.86 O HETATM 1481 O HOH 41 5.933 -10.597 3.963 1.00 63.38 O HETATM 1482 O HOH 42 7.927 10.548 16.556 1.00 53.41 O HETATM 1483 O HOH 43 -1.050 -11.577 3.892 1.00 53.37 O HETATM 1484 O HOH 44 -0.305 -19.028 4.652 1.00 63.23 O HETATM 1485 O HOH 45 3.577 2.660 1.406 1.00 66.43 O HETATM 1486 O HOH 46 1.080 5.641 -3.169 1.00 54.78 O HETATM 1487 O1 M A 7 -2.512 17.090 19.691 1.00 -0.39 O HETATM 1488 C15 M A 7 -3.074 16.268 18.977 1.00 0.21 C HETATM 1489 C16 M A 7 -4.197 15.491 19.564 1.00 0.10 C HETATM 1490 S M A 7 -4.423 15.589 21.258 1.00 -0.03 S HETATM 1491 C19 M A 7 -5.735 14.491 21.211 1.00 0.00 C HETATM 1492 C18 M A 7 -6.017 14.054 19.968 1.00 -0.07 C HETATM 1493 C17 M A 7 -5.165 14.603 18.990 1.00 -0.06 C HETATM 1494 H3 M A 7 -5.233 14.380 17.926 1.00 0.05 H HETATM 1495 H2 M A 7 -6.818 13.351 19.744 1.00 0.04 H HETATM 1496 H1 M A 7 -6.286 14.177 22.096 1.00 0.08 H HETATM 1497 N3 M A 7 -2.627 15.972 17.737 1.00 -0.27 N HETATM 1498 C14 M A 7 -3.283 15.054 16.797 1.00 0.05 C HETATM 1499 C13 M A 7 -2.829 15.335 15.377 1.00 0.05 C HETATM 1500 N2 M A 7 -1.395 15.066 15.239 1.00 -0.26 N HETATM 1501 C20 M A 7 -0.641 15.384 16.457 1.00 0.05 C HETATM 1502 C21 M A 7 -1.342 16.466 17.235 1.00 0.05 C HETATM 1503 H8 M A 7 -0.712 16.770 18.084 1.00 0.05 H HETATM 1504 H9 M A 7 -1.516 17.332 16.579 1.00 0.05 H HETATM 1505 H10 M A 7 -0.561 14.482 17.081 1.00 0.05 H HETATM 1506 H11 M A 7 0.366 15.729 16.181 1.00 0.05 H HETATM 1507 C M A 7 -0.830 15.008 14.002 1.00 0.26 C HETATM 1508 O M A 7 -1.507 15.038 12.981 1.00 -0.40 O HETATM 1509 N M A 7 0.504 14.903 14.000 1.00 -0.26 N HETATM 1510 C1 M A 7 1.163 14.223 12.900 1.00 0.06 C HETATM 1511 C2 M A 7 2.583 14.680 12.678 1.00 -0.03 C HETATM 1512 C12 M A 7 3.475 13.868 11.999 1.00 -0.06 C HETATM 1513 C11 M A 7 4.720 14.333 11.628 1.00 -0.06 C HETATM 1514 C5 M A 7 5.113 15.628 11.919 1.00 -0.01 C HETATM 1515 C4 M A 7 4.247 16.424 12.657 1.00 -0.06 C HETATM 1516 C3 M A 7 3.000 15.957 13.031 1.00 -0.06 C HETATM 1517 H18 M A 7 2.340 16.596 13.607 1.00 0.05 H HETATM 1518 H17 M A 7 4.552 17.424 12.944 1.00 0.05 H HETATM 1519 C6 M A 7 6.364 16.199 11.293 1.00 -0.00 C HETATM 1520 N1 M A 7 6.386 16.032 9.829 1.00 0.25 N HETATM 1521 C10 M A 7 7.695 16.322 9.235 1.00 -0.03 C HETATM 1522 C9 M A 7 7.400 16.485 7.784 1.00 -0.01 C HETATM 1523 C8 M A 7 6.126 17.201 7.766 1.00 -0.01 C HETATM 1524 C7 M A 7 5.465 16.944 9.141 1.00 -0.03 C HETATM 1525 H28 M A 7 5.358 17.884 9.702 1.00 0.08 H HETATM 1526 H29 M A 7 4.477 16.477 9.016 1.00 0.08 H HETATM 1527 H26 M A 7 5.485 16.819 6.958 1.00 0.03 H HETATM 1528 H27 M A 7 6.296 18.278 7.620 1.00 0.03 H HETATM 1529 H24 M A 7 7.306 15.506 7.291 1.00 0.03 H HETATM 1530 H25 M A 7 8.187 17.072 7.288 1.00 0.03 H HETATM 1531 H22 M A 7 8.394 15.489 9.401 1.00 0.08 H HETATM 1532 H23 M A 7 8.119 17.246 9.655 1.00 0.08 H HETATM 1533 H21 M A 7 6.130 15.079 9.625 1.00 0.20 H HETATM 1534 H19 M A 7 7.239 15.686 11.720 1.00 0.10 H HETATM 1535 H20 M A 7 6.418 17.273 11.527 1.00 0.10 H HETATM 1536 H16 M A 7 5.401 13.674 11.101 1.00 0.05 H HETATM 1537 H15 M A 7 3.191 12.851 11.755 1.00 0.05 H HETATM 1538 H13 M A 7 0.589 14.410 11.980 1.00 0.07 H HETATM 1539 H14 M A 7 1.173 13.144 13.113 1.00 0.07 H HETATM 1540 H12 M A 7 1.042 15.289 14.749 1.00 0.19 H HETATM 1541 H6 M A 7 -3.025 16.390 15.135 1.00 0.05 H HETATM 1542 H7 M A 7 -3.388 14.690 14.683 1.00 0.05 H HETATM 1543 H4 M A 7 -4.373 15.187 16.862 1.00 0.05 H HETATM 1544 H5 M A 7 -3.024 14.018 17.062 1.00 0.05 H CONECT 1 2 6 7 8 CONECT 6 1 CONECT 7 1 CONECT 8 1 CONECT 1487 1488 CONECT 1488 1487 1489 1497 CONECT 1489 1488 1490 1493 CONECT 1490 1489 1491 CONECT 1491 1490 1492 1496 CONECT 1492 1491 1493 1495 CONECT 1493 1489 1492 1494 CONECT 1494 1493 CONECT 1495 1492 CONECT 1496 1491 CONECT 1497 1488 1498 1502 CONECT 1498 1497 1499 1543 1544 CONECT 1499 1498 1500 1541 1542 CONECT 1500 1499 1501 1507 CONECT 1501 1500 1502 1505 1506 CONECT 1502 1497 1501 1503 1504 CONECT 1503 1502 CONECT 1504 1502 CONECT 1505 1501 CONECT 1506 1501 CONECT 1507 1500 1508 1509 CONECT 1508 1507 CONECT 1509 1507 1510 1540 CONECT 1510 1509 1511 1538 1539 CONECT 1511 1510 1512 1516 CONECT 1512 1511 1513 1537 CONECT 1513 1512 1514 1536 CONECT 1514 1513 1515 1519 CONECT 1515 1514 1516 1518 CONECT 1516 1511 1515 1517 CONECT 1517 1516 CONECT 1518 1515 CONECT 1519 1514 1520 1534 1535 CONECT 1520 1519 1521 1524 1533 CONECT 1521 1520 1522 1531 1532 CONECT 1522 1521 1523 1529 1530 CONECT 1523 1522 1524 1527 1528 CONECT 1524 1520 1523 1525 1526 CONECT 1525 1524 CONECT 1526 1524 CONECT 1527 1523 CONECT 1528 1523 CONECT 1529 1522 CONECT 1530 1522 CONECT 1531 1521 CONECT 1532 1521 CONECT 1533 1520 CONECT 1534 1519 CONECT 1535 1519 CONECT 1536 1513 CONECT 1537 1512 CONECT 1538 1510 CONECT 1539 1510 CONECT 1540 1509 CONECT 1541 1499 CONECT 1542 1499 CONECT 1543 1498 CONECT 1544 1498 MASTER 0 0 0 0 0 0 0 0 1543 1 62 11 END
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Structure:
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Related entries of code: 6t1j
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
6hpw
RCSB PDB
PDBbind
155aa, >6HPW_1|Chain... *
6ht1
RCSB PDB
PDBbind
155aa, >6HT1_1|Chain... at 100%
6t1i
RCSB PDB
PDBbind
154aa, >6T1I_1|Chain... at 100%
6t1l
RCSB PDB
PDBbind
154aa, >6T1L_1|Chain... at 100%
6t1m
RCSB PDB
PDBbind
154aa, >6T1M_1|Chain... at 100%
6t1n
RCSB PDB
PDBbind
154aa, >6T1N_1|Chain... at 100%
6t1o
RCSB PDB
PDBbind
154aa, >6T1O_1|Chain... at 100%
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
6t1j
Complex Type
Protein-Ligand
PDBbind Subset
refined set
Protein Name
MLLT1 (ENL) YEATS domain
Ligand Name
M7T
EC.Number
E.C.-.-.-.-
Resolution
1.97(Å)
Affinity (Kd/Ki/IC50)
Kd=18.1uM
Release Year
2019
Protein/NA Sequence
Check fasta file
Primary Reference
(2019) Acs Med.Chem.Lett. Vol. 10: pp. 1661-1666
Ligand Properties
Formula
C
2
2
H
2
9
N
4
O
2
S
Molecular Weight
413.556
Exact Mass
413.201
No. of atoms
58
No. of bonds
61
Polar Surface Area
85.33
LOGP Value
2.31 (
Computed with XLOGP3
)
3.43 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 6
No. of Rings: 4
Canonical SMILES
O=C(N1CCN(CC1)C(=O)c1cccs1)NCc1ccc(cc1)C[NH+]1CCCC1
InChI String
InChI=1S/C22H28N4O2S/c27-21(20-4-3-15-29-20)25-11-13-26(14-12-25)22(28)23-16-18-5-7-19(8-6-18)17-24-9-1-2-10-24/h3-8,15H,1-2,9-14,16-17H2,(H,23,28)/p+1
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):
Q03111
Entrez Gene ID
NCBI Entrez Gene ID:
4298
ASD
Information of known allosteric effects of PDB entries
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times since Nov 2007.
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