Browse entries in the PDBbind-CN Database
HEADER 6HPW_COMPLEX COMPND 6HPW_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 142 ASN GLN CYS THR VAL GLN VAL ARG LEU GLU LEU GLY HIS SEQRES 2 A 142 ARG ALA GLN LEU ARG LYS LYS PRO THR THR GLU GLY PHE SEQRES 3 A 142 THR HIS ASP TRP MET VAL PHE VAL ARG GLY PRO GLU GLN SEQRES 4 A 142 CYS ASP ILE GLN HIS PHE VAL GLU LYS VAL VAL PHE TRP SEQRES 5 A 142 LEU HIS ASP SER PHE PRO LYS PRO ARG ARG VAL CYS LYS SEQRES 6 A 142 GLU PRO PRO TYR LYS VAL GLU GLU SER GLY TYR ALA GLY SEQRES 7 A 142 PHE ILE MET PRO ILE GLU VAL HIS PHE LYS ASN LYS GLU SEQRES 8 A 142 GLU PRO ARG LYS VAL CYS PHE THR TYR ASP LEU PHE LEU SEQRES 9 A 142 ASN LEU GLU GLY ASN PRO PRO VAL ASN HIS LEU ARG CYS SEQRES 10 A 142 GLU LYS LEU THR PHE ASN ASN PRO THR THR GLU PHE ARG SEQRES 11 A 142 TYR LYS LEU LEU ARG ALA GLY GLY VAL MET VAL MET HET GKT A 202 51 ATOM 1 N ASN A 3 12.526 -33.794 11.379 1.00 89.29 N ATOM 2 CA ASN A 3 11.724 -33.215 12.502 1.00 87.06 C ATOM 3 C ASN A 3 11.655 -31.686 12.353 1.00 85.36 C ATOM 4 O ASN A 3 11.524 -30.975 13.381 1.00 83.52 O ATOM 5 CB ASN A 3 12.289 -33.630 13.866 1.00 89.40 C ATOM 6 HN3 ASN A 3 13.488 -33.400 11.403 1.00 0.00 H ATOM 7 HN2 ASN A 3 12.075 -33.555 10.473 1.00 0.00 H ATOM 8 HN1 ASN A 3 12.570 -34.828 11.483 1.00 0.00 H ATOM 9 N GLN A 4 11.686 -31.188 11.119 1.00 82.64 N ATOM 10 CA GLN A 4 11.373 -29.771 10.826 1.00 78.61 C ATOM 11 C GLN A 4 9.858 -29.603 10.726 1.00 72.84 C ATOM 12 O GLN A 4 9.149 -30.566 10.426 1.00 73.45 O ATOM 13 CB GLN A 4 12.070 -29.316 9.540 1.00 81.72 C ATOM 14 CG GLN A 4 13.576 -29.528 9.568 1.00 84.05 C ATOM 15 CD GLN A 4 14.218 -28.746 10.690 1.00 83.77 C ATOM 16 OE1 GLN A 4 14.373 -27.518 10.612 1.00 78.94 O ATOM 17 NE2 GLN A 4 14.559 -29.450 11.766 1.00 83.56 N ATOM 18 HE22 GLN A 4 14.409 -30.479 11.783 1.00 0.00 H ATOM 19 HE21 GLN A 4 14.976 -28.971 12.590 1.00 0.00 H ATOM 20 H GLN A 4 11.940 -31.818 10.331 1.00 0.00 H ATOM 21 N CYS A 5 9.379 -28.407 10.975 1.00 65.16 N ATOM 22 CA CYS A 5 8.144 -27.919 10.353 1.00 61.89 C ATOM 23 C CYS A 5 8.256 -26.403 10.240 1.00 55.79 C ATOM 24 O CYS A 5 9.010 -25.773 10.996 1.00 52.55 O ATOM 25 CB CYS A 5 6.898 -28.410 11.086 1.00 63.53 C ATOM 26 SG CYS A 5 6.292 -27.295 12.372 1.00 66.03 S ATOM 27 H CYS A 5 9.891 -27.786 11.634 1.00 0.00 H ATOM 28 N THR A 6 7.698 -25.889 9.184 1.00 52.77 N ATOM 29 CA THR A 6 7.591 -24.457 8.941 1.00 50.40 C ATOM 30 C THR A 6 6.107 -24.148 8.860 1.00 47.54 C ATOM 31 O THR A 6 5.416 -24.922 8.252 1.00 48.60 O ATOM 32 CB THR A 6 8.395 -24.101 7.704 1.00 52.64 C ATOM 33 OG1 THR A 6 9.726 -24.537 7.998 1.00 55.15 O ATOM 34 CG2 THR A 6 8.340 -22.637 7.377 1.00 51.48 C ATOM 35 HG1 THR A 6 10.315 -24.336 7.228 1.00 0.00 H ATOM 36 H THR A 6 7.306 -26.538 8.472 1.00 0.00 H ATOM 37 N VAL A 7 5.660 -23.124 9.560 1.00 43.25 N ATOM 38 CA VAL A 7 4.256 -22.645 9.507 1.00 41.58 C ATOM 39 C VAL A 7 4.284 -21.212 8.968 1.00 42.03 C ATOM 40 O VAL A 7 5.024 -20.387 9.556 1.00 39.35 O ATOM 41 CB VAL A 7 3.565 -22.755 10.884 1.00 40.20 C ATOM 42 CG1 VAL A 7 2.143 -22.138 10.853 1.00 40.60 C ATOM 43 CG2 VAL A 7 3.496 -24.194 11.380 1.00 43.23 C ATOM 44 H VAL A 7 6.327 -22.625 10.183 1.00 0.00 H ATOM 45 N GLN A 8 3.537 -20.937 7.884 1.00 43.32 N ATOM 46 CA GLN A 8 3.361 -19.562 7.332 1.00 43.47 C ATOM 47 C GLN A 8 1.983 -19.011 7.739 1.00 40.74 C ATOM 48 O GLN A 8 0.952 -19.738 7.495 1.00 40.85 O ATOM 49 CB GLN A 8 3.501 -19.578 5.810 1.00 49.18 C ATOM 50 CG GLN A 8 4.929 -19.793 5.341 1.00 56.82 C ATOM 51 CD GLN A 8 5.069 -19.749 3.833 1.00 64.35 C ATOM 52 OE1 GLN A 8 4.220 -20.244 3.089 1.00 68.51 O ATOM 53 NE2 GLN A 8 6.180 -19.193 3.372 1.00 66.66 N ATOM 54 HE22 GLN A 8 6.871 -18.786 4.034 1.00 0.00 H ATOM 55 HE21 GLN A 8 6.361 -19.163 2.348 1.00 0.00 H ATOM 56 H GLN A 8 3.056 -21.725 7.405 1.00 0.00 H ATOM 57 N VAL A 9 1.947 -17.769 8.249 1.00 37.92 N ATOM 58 CA VAL A 9 0.690 -17.004 8.549 1.00 37.29 C ATOM 59 C VAL A 9 0.792 -15.650 7.835 1.00 37.98 C ATOM 60 O VAL A 9 1.907 -15.214 7.521 1.00 35.60 O ATOM 61 CB VAL A 9 0.499 -16.818 10.065 1.00 37.42 C ATOM 62 CG1 VAL A 9 0.274 -18.125 10.783 1.00 40.77 C ATOM 63 CG2 VAL A 9 1.683 -16.066 10.684 1.00 37.62 C ATOM 64 H VAL A 9 2.855 -17.304 8.451 1.00 0.00 H ATOM 65 N ARG A 10 -0.324 -15.026 7.544 1.00 37.84 N ATOM 66 CA ARG A 10 -0.361 -13.764 6.791 1.00 38.72 C ATOM 67 C ARG A 10 -0.898 -12.712 7.723 1.00 35.81 C ATOM 68 O ARG A 10 -1.791 -13.003 8.453 1.00 36.83 O ATOM 69 CB ARG A 10 -1.160 -13.946 5.502 1.00 42.56 C ATOM 70 CG ARG A 10 -0.373 -14.676 4.424 1.00 47.80 C ATOM 71 CD ARG A 10 -1.168 -14.852 3.148 1.00 53.92 C ATOM 72 NE ARG A 10 -2.300 -15.756 3.379 1.00 58.32 N ATOM 73 CZ ARG A 10 -3.589 -15.510 3.077 1.00 58.80 C ATOM 74 NH1 ARG A 10 -3.956 -14.380 2.488 1.00 57.52 N ATOM 75 NH2 ARG A 10 -4.497 -16.434 3.350 1.00 61.01 N ATOM 76 HE ARG A 10 -2.087 -16.674 3.818 1.00 0.00 H ATOM 77 HH12 ARG A 10 -4.958 -14.212 2.264 1.00 0.00 H ATOM 78 HH11 ARG A 10 -3.242 -13.662 2.250 1.00 0.00 H ATOM 79 HH22 ARG A 10 -5.498 -16.263 3.124 1.00 0.00 H ATOM 80 HH21 ARG A 10 -4.210 -17.331 3.790 1.00 0.00 H ATOM 81 H ARG A 10 -1.223 -15.442 7.860 1.00 0.00 H ATOM 82 N LEU A 11 -0.270 -11.567 7.765 1.00 35.25 N ATOM 83 CA LEU A 11 -0.846 -10.367 8.395 1.00 34.44 C ATOM 84 C LEU A 11 -1.098 -9.328 7.309 1.00 34.65 C ATOM 85 O LEU A 11 -0.394 -9.333 6.300 1.00 33.67 O ATOM 86 CB LEU A 11 0.093 -9.784 9.432 1.00 35.90 C ATOM 87 CG LEU A 11 0.394 -10.618 10.659 1.00 36.08 C ATOM 88 CD1 LEU A 11 1.485 -9.923 11.454 1.00 38.31 C ATOM 89 CD2 LEU A 11 -0.820 -10.822 11.505 1.00 35.95 C ATOM 90 H LEU A 11 0.675 -11.500 7.336 1.00 0.00 H ATOM 91 N GLU A 12 -2.157 -8.568 7.481 1.00 33.78 N ATOM 92 CA GLU A 12 -2.496 -7.398 6.653 1.00 33.94 C ATOM 93 C GLU A 12 -2.384 -6.187 7.570 1.00 31.97 C ATOM 94 O GLU A 12 -3.060 -6.169 8.592 1.00 32.61 O ATOM 95 CB GLU A 12 -3.864 -7.600 6.017 1.00 35.28 C ATOM 96 CG GLU A 12 -3.856 -8.751 5.013 1.00 39.45 C ATOM 97 CD GLU A 12 -5.151 -9.028 4.304 1.00 42.21 C ATOM 98 OE1 GLU A 12 -6.149 -8.277 4.546 1.00 43.97 O ATOM 99 OE2 GLU A 12 -5.153 -9.932 3.477 1.00 44.56 O ATOM 100 H GLU A 12 -2.803 -8.811 8.259 1.00 0.00 H ATOM 101 N LEU A 13 -1.465 -5.274 7.240 1.00 31.01 N ATOM 102 CA LEU A 13 -1.371 -3.926 7.830 1.00 30.30 C ATOM 103 C LEU A 13 -1.973 -2.976 6.820 1.00 31.81 C ATOM 104 O LEU A 13 -1.722 -3.150 5.596 1.00 33.27 O ATOM 105 CB LEU A 13 0.101 -3.546 8.029 1.00 32.47 C ATOM 106 CG LEU A 13 0.809 -4.135 9.229 1.00 34.06 C ATOM 107 CD1 LEU A 13 0.870 -5.628 9.104 1.00 36.60 C ATOM 108 CD2 LEU A 13 2.205 -3.535 9.342 1.00 37.19 C ATOM 109 H LEU A 13 -0.766 -5.533 6.515 1.00 0.00 H ATOM 110 N GLY A 14 -2.650 -1.940 7.270 1.00 31.94 N ATOM 111 CA GLY A 14 -3.284 -1.039 6.307 1.00 31.29 C ATOM 112 C GLY A 14 -3.628 0.258 6.960 1.00 30.04 C ATOM 113 O GLY A 14 -3.564 0.360 8.192 1.00 29.38 O ATOM 114 H GLY A 14 -2.733 -1.765 8.292 1.00 0.00 H ATOM 115 N HIS A 15 -4.053 1.204 6.178 1.00 30.46 N ATOM 116 CA HIS A 15 -4.561 2.479 6.728 1.00 30.44 C ATOM 117 C HIS A 15 -5.511 3.101 5.741 1.00 31.39 C ATOM 118 O HIS A 15 -5.410 2.832 4.524 1.00 31.92 O ATOM 119 CB HIS A 15 -3.385 3.444 7.147 1.00 29.07 C ATOM 120 CG HIS A 15 -2.785 4.255 6.050 1.00 30.04 C ATOM 121 ND1 HIS A 15 -1.999 3.719 5.086 1.00 31.68 N ATOM 122 CD2 HIS A 15 -2.734 5.598 5.855 1.00 32.23 C ATOM 123 CE1 HIS A 15 -1.559 4.683 4.283 1.00 33.35 C ATOM 124 NE2 HIS A 15 -2.012 5.833 4.713 1.00 32.08 N ATOM 125 H HIS A 15 -4.036 1.062 5.148 1.00 0.00 H ATOM 126 N ARG A 16 -6.413 3.876 6.288 1.00 31.84 N ATOM 127 CA ARG A 16 -7.298 4.757 5.523 1.00 36.46 C ATOM 128 C ARG A 16 -7.056 6.178 6.005 1.00 33.83 C ATOM 129 O ARG A 16 -6.737 6.360 7.214 1.00 32.28 O ATOM 130 CB ARG A 16 -8.746 4.305 5.671 1.00 42.31 C ATOM 131 CG ARG A 16 -8.956 2.880 5.184 1.00 46.45 C ATOM 132 CD ARG A 16 -10.379 2.706 4.720 1.00 53.89 C ATOM 133 NE ARG A 16 -11.109 2.046 5.767 1.00 61.04 N ATOM 134 CZ ARG A 16 -11.052 0.747 6.010 1.00 63.45 C ATOM 135 NH1 ARG A 16 -11.757 0.240 7.006 1.00 67.90 N ATOM 136 NH2 ARG A 16 -10.293 -0.046 5.263 1.00 66.20 N ATOM 137 HE ARG A 16 -11.722 2.628 6.373 1.00 0.00 H ATOM 138 HH12 ARG A 16 -11.718 -0.780 7.204 1.00 0.00 H ATOM 139 HH11 ARG A 16 -12.351 0.861 7.592 1.00 0.00 H ATOM 140 HH22 ARG A 16 -10.254 -1.066 5.461 1.00 0.00 H ATOM 141 HH21 ARG A 16 -9.737 0.353 4.480 1.00 0.00 H ATOM 142 H ARG A 16 -6.506 3.866 7.324 1.00 0.00 H ATOM 143 N ALA A 17 -7.082 7.124 5.090 1.00 35.28 N ATOM 144 CA ALA A 17 -6.977 8.569 5.410 1.00 34.88 C ATOM 145 C ALA A 17 -7.924 9.352 4.506 1.00 38.13 C ATOM 146 O ALA A 17 -8.015 9.029 3.306 1.00 39.68 O ATOM 147 CB ALA A 17 -5.541 9.038 5.268 1.00 34.48 C ATOM 148 H ALA A 17 -7.181 6.845 4.093 1.00 0.00 H ATOM 149 N GLN A 18 -8.523 10.410 5.043 1.00 39.67 N ATOM 150 CA GLN A 18 -9.310 11.377 4.263 1.00 44.01 C ATOM 151 C GLN A 18 -9.356 12.722 5.002 1.00 44.81 C ATOM 152 O GLN A 18 -9.105 12.755 6.231 1.00 41.23 O ATOM 153 CB GLN A 18 -10.743 10.873 4.043 1.00 46.70 C ATOM 154 CG GLN A 18 -11.415 10.497 5.342 1.00 48.56 C ATOM 155 CD GLN A 18 -12.825 9.991 5.168 1.00 54.14 C ATOM 156 OE1 GLN A 18 -13.139 9.226 4.249 1.00 57.01 O ATOM 157 NE2 GLN A 18 -13.684 10.405 6.083 1.00 56.68 N ATOM 158 HE22 GLN A 18 -13.371 11.049 6.837 1.00 0.00 H ATOM 159 HE21 GLN A 18 -14.673 10.087 6.049 1.00 0.00 H ATOM 160 H GLN A 18 -8.430 10.562 6.068 1.00 0.00 H ATOM 161 N LEU A 19 -9.756 13.752 4.280 1.00 49.62 N ATOM 162 CA LEU A 19 -9.923 15.162 4.780 1.00 54.19 C ATOM 163 C LEU A 19 -11.032 15.241 5.832 1.00 56.30 C ATOM 164 O LEU A 19 -12.120 14.714 5.565 1.00 60.38 O ATOM 165 CB LEU A 19 -10.259 16.055 3.598 1.00 57.01 C ATOM 166 CG LEU A 19 -9.066 16.538 2.767 1.00 59.28 C ATOM 167 CD1 LEU A 19 -9.537 17.572 1.741 1.00 62.56 C ATOM 168 CD2 LEU A 19 -7.974 17.152 3.651 1.00 58.03 C ATOM 169 H LEU A 19 -9.975 13.574 3.279 1.00 0.00 H ATOM 170 N ARG A 20 -10.739 15.847 6.994 1.00 58.28 N ATOM 171 CA ARG A 20 -11.628 15.898 8.191 1.00 58.56 C ATOM 172 C ARG A 20 -12.601 17.026 7.946 1.00 63.38 C ATOM 173 O ARG A 20 -12.228 17.865 7.168 1.00 64.61 O ATOM 174 CB ARG A 20 -10.814 16.148 9.459 1.00 57.43 C ATOM 175 CG ARG A 20 -11.619 16.228 10.746 1.00 60.17 C ATOM 176 CD ARG A 20 -10.707 16.003 11.956 1.00 62.37 C ATOM 177 NE ARG A 20 -11.363 16.240 13.250 1.00 66.45 N ATOM 178 CZ ARG A 20 -12.008 15.315 13.986 1.00 68.06 C ATOM 179 NH1 ARG A 20 -12.588 15.679 15.118 1.00 72.27 N ATOM 180 NH2 ARG A 20 -12.130 14.064 13.570 1.00 64.79 N ATOM 181 HE ARG A 20 -11.326 17.207 13.631 1.00 0.00 H ATOM 182 HH12 ARG A 20 -13.089 14.974 15.696 1.00 0.00 H ATOM 183 HH11 ARG A 20 -12.543 16.670 15.430 1.00 0.00 H ATOM 184 HH22 ARG A 20 -12.633 13.368 14.156 1.00 0.00 H ATOM 185 HH21 ARG A 20 -11.723 13.778 12.657 1.00 0.00 H ATOM 186 H ARG A 20 -9.816 16.320 7.065 1.00 0.00 H ATOM 187 N LYS A 21 -13.819 16.976 8.519 1.00 67.88 N ATOM 188 CA LYS A 21 -14.814 18.073 8.429 1.00 74.03 C ATOM 189 C LYS A 21 -15.167 18.585 9.845 1.00 73.67 C ATOM 190 O LYS A 21 -16.112 18.058 10.446 1.00 73.08 O ATOM 191 CB LYS A 21 -16.040 17.611 7.631 1.00 80.01 C ATOM 192 CG LYS A 21 -17.027 18.731 7.315 1.00 88.38 C ATOM 193 CD LYS A 21 -18.318 18.291 6.648 1.00 93.33 C ATOM 194 CE LYS A 21 -19.207 19.466 6.311 1.00 94.70 C ATOM 195 NZ LYS A 21 -20.344 19.057 5.452 1.00100.53 N ATOM 196 HZ1 LYS A 21 -19.980 18.654 4.565 1.00 0.00 H ATOM 197 HZ2 LYS A 21 -20.914 18.344 5.950 1.00 0.00 H ATOM 198 HZ3 LYS A 21 -20.933 19.887 5.240 1.00 0.00 H ATOM 199 H LYS A 21 -14.076 16.122 9.054 1.00 0.00 H ATOM 200 N LYS A 22 -14.431 19.593 10.348 1.00 71.39 N ATOM 201 CA LYS A 22 -14.747 20.342 11.604 1.00 71.56 C ATOM 202 C LYS A 22 -14.387 21.808 11.366 1.00 70.56 C ATOM 203 O LYS A 22 -14.052 22.183 10.240 1.00 67.22 O ATOM 204 CB LYS A 22 -14.011 19.742 12.814 1.00 71.95 C ATOM 205 CG LYS A 22 -14.608 18.457 13.398 1.00 72.23 C ATOM 206 CD LYS A 22 -15.945 18.616 14.108 1.00 75.91 C ATOM 207 CE LYS A 22 -16.696 17.300 14.292 1.00 76.83 C ATOM 208 NZ LYS A 22 -16.402 16.653 15.593 1.00 76.43 N ATOM 209 HZ1 LYS A 22 -15.384 16.452 15.656 1.00 0.00 H ATOM 210 HZ2 LYS A 22 -16.679 17.291 16.366 1.00 0.00 H ATOM 211 HZ3 LYS A 22 -16.937 15.764 15.666 1.00 0.00 H ATOM 212 H LYS A 22 -13.577 19.873 9.824 1.00 0.00 H ATOM 213 N PRO A 23 -14.518 22.703 12.377 1.00 72.12 N ATOM 214 CA PRO A 23 -14.232 24.131 12.183 1.00 71.71 C ATOM 215 C PRO A 23 -12.877 24.456 11.529 1.00 68.21 C ATOM 216 O PRO A 23 -11.921 23.778 11.797 1.00 64.41 O ATOM 217 CB PRO A 23 -14.238 24.652 13.627 1.00 74.44 C ATOM 218 CG PRO A 23 -15.266 23.797 14.302 1.00 75.75 C ATOM 219 CD PRO A 23 -15.015 22.415 13.737 1.00 73.04 C ATOM 220 N THR A 24 -12.818 25.533 10.745 1.00 71.51 N ATOM 221 CA THR A 24 -11.544 26.174 10.290 1.00 72.62 C ATOM 222 C THR A 24 -10.520 26.145 11.456 1.00 73.21 C ATOM 223 O THR A 24 -9.358 25.792 11.180 1.00 74.39 O ATOM 224 CB THR A 24 -11.788 27.590 9.711 1.00 74.02 C ATOM 225 OG1 THR A 24 -12.492 28.438 10.626 1.00 75.33 O ATOM 226 CG2 THR A 24 -12.567 27.571 8.409 1.00 74.67 C ATOM 227 HG1 THR A 24 -13.372 28.036 10.836 1.00 0.00 H ATOM 228 H THR A 24 -13.715 25.955 10.429 1.00 0.00 H ATOM 229 N THR A 25 -10.980 26.352 12.716 1.00 76.47 N ATOM 230 CA THR A 25 -10.164 26.656 13.947 1.00 77.30 C ATOM 231 C THR A 25 -9.678 25.372 14.686 1.00 75.68 C ATOM 232 O THR A 25 -8.816 25.496 15.561 1.00 78.87 O ATOM 233 CB THR A 25 -10.943 27.571 14.911 1.00 79.50 C ATOM 234 OG1 THR A 25 -12.222 26.990 15.179 1.00 77.16 O ATOM 235 CG2 THR A 25 -11.140 28.982 14.383 1.00 82.71 C ATOM 236 HG1 THR A 25 -12.726 27.575 15.798 1.00 0.00 H ATOM 237 H THR A 25 -12.010 26.295 12.847 1.00 0.00 H ATOM 238 N GLU A 26 -10.260 24.209 14.418 1.00 72.51 N ATOM 239 CA GLU A 26 -9.731 22.891 14.850 1.00 69.54 C ATOM 240 C GLU A 26 -8.683 22.485 13.802 1.00 64.78 C ATOM 241 O GLU A 26 -9.022 22.587 12.626 1.00 69.39 O ATOM 242 CB GLU A 26 -10.936 21.955 15.000 1.00 72.20 C ATOM 243 CG GLU A 26 -10.608 20.535 15.420 1.00 72.51 C ATOM 244 CD GLU A 26 -10.515 19.570 14.249 1.00 72.51 C ATOM 245 OE1 GLU A 26 -10.304 20.061 13.102 1.00 73.80 O ATOM 246 OE2 GLU A 26 -10.701 18.337 14.467 1.00 72.11 O ATOM 247 H GLU A 26 -11.144 24.222 13.870 1.00 0.00 H ATOM 248 N GLY A 27 -7.432 22.185 14.192 1.00 57.38 N ATOM 249 CA GLY A 27 -6.276 22.211 13.256 1.00 55.31 C ATOM 250 C GLY A 27 -6.086 20.910 12.446 1.00 50.70 C ATOM 251 O GLY A 27 -5.398 20.911 11.422 1.00 49.96 O ATOM 252 H GLY A 27 -7.266 21.925 15.185 1.00 0.00 H ATOM 253 N PHE A 28 -6.696 19.821 12.857 1.00 47.02 N ATOM 254 CA PHE A 28 -6.500 18.493 12.217 1.00 44.40 C ATOM 255 C PHE A 28 -7.175 18.481 10.837 1.00 44.68 C ATOM 256 O PHE A 28 -8.457 18.663 10.750 1.00 46.35 O ATOM 257 CB PHE A 28 -7.053 17.407 13.133 1.00 43.85 C ATOM 258 CG PHE A 28 -6.532 17.497 14.546 1.00 45.51 C ATOM 259 CD1 PHE A 28 -5.173 17.425 14.814 1.00 45.00 C ATOM 260 CD2 PHE A 28 -7.403 17.611 15.609 1.00 49.68 C ATOM 261 CE1 PHE A 28 -4.696 17.466 16.113 1.00 47.91 C ATOM 262 CE2 PHE A 28 -6.917 17.726 16.906 1.00 52.95 C ATOM 263 CZ PHE A 28 -5.555 17.674 17.153 1.00 50.18 C ATOM 264 H PHE A 28 -7.345 19.891 13.666 1.00 0.00 H ATOM 265 N THR A 29 -6.397 18.211 9.789 1.00 41.18 N ATOM 266 CA THR A 29 -6.867 18.325 8.385 1.00 41.91 C ATOM 267 C THR A 29 -7.446 16.973 7.968 1.00 40.02 C ATOM 268 O THR A 29 -8.248 16.917 7.015 1.00 40.49 O ATOM 269 CB THR A 29 -5.751 18.860 7.471 1.00 42.67 C ATOM 270 OG1 THR A 29 -4.637 17.993 7.671 1.00 41.81 O ATOM 271 CG2 THR A 29 -5.430 20.331 7.753 1.00 44.85 C ATOM 272 HG1 THR A 29 -3.882 18.291 7.104 1.00 0.00 H ATOM 273 H THR A 29 -5.418 17.907 9.962 1.00 0.00 H ATOM 274 N HIS A 30 -7.122 15.930 8.715 1.00 37.55 N ATOM 275 CA HIS A 30 -7.366 14.540 8.247 1.00 37.61 C ATOM 276 C HIS A 30 -7.895 13.673 9.362 1.00 36.44 C ATOM 277 O HIS A 30 -7.530 13.856 10.510 1.00 36.84 O ATOM 278 CB HIS A 30 -6.092 13.923 7.665 1.00 36.44 C ATOM 279 CG HIS A 30 -5.726 14.424 6.314 1.00 38.14 C ATOM 280 ND1 HIS A 30 -5.119 15.646 6.122 1.00 40.70 N ATOM 281 CD2 HIS A 30 -5.858 13.865 5.091 1.00 39.62 C ATOM 282 CE1 HIS A 30 -4.878 15.809 4.832 1.00 42.29 C ATOM 283 NE2 HIS A 30 -5.324 14.734 4.185 1.00 41.20 N ATOM 284 H HIS A 30 -6.688 16.085 9.647 1.00 0.00 H ATOM 285 N ASP A 31 -8.686 12.695 8.961 1.00 38.17 N ATOM 286 CA ASP A 31 -8.968 11.521 9.787 1.00 37.36 C ATOM 287 C ASP A 31 -8.192 10.380 9.192 1.00 35.37 C ATOM 288 O ASP A 31 -8.138 10.236 7.936 1.00 35.59 O ATOM 289 CB ASP A 31 -10.459 11.190 9.855 1.00 39.74 C ATOM 290 CG ASP A 31 -11.241 12.324 10.467 1.00 44.10 C ATOM 291 OD1 ASP A 31 -10.841 12.830 11.582 1.00 45.19 O ATOM 292 OD2 ASP A 31 -12.159 12.745 9.814 1.00 48.64 O ATOM 293 H ASP A 31 -9.126 12.762 8.021 1.00 0.00 H ATOM 294 N TRP A 32 -7.648 9.572 10.048 1.00 34.12 N ATOM 295 CA TRP A 32 -7.029 8.317 9.568 1.00 34.04 C ATOM 296 C TRP A 32 -7.317 7.173 10.513 1.00 33.16 C ATOM 297 O TRP A 32 -7.707 7.393 11.696 1.00 32.00 O ATOM 298 CB TRP A 32 -5.532 8.502 9.293 1.00 32.40 C ATOM 299 CG TRP A 32 -4.718 9.028 10.420 1.00 32.07 C ATOM 300 CD1 TRP A 32 -4.210 10.302 10.573 1.00 32.74 C ATOM 301 CD2 TRP A 32 -4.217 8.247 11.506 1.00 31.33 C ATOM 302 NE1 TRP A 32 -3.417 10.355 11.694 1.00 31.97 N ATOM 303 CE2 TRP A 32 -3.361 9.082 12.253 1.00 32.14 C ATOM 304 CE3 TRP A 32 -4.321 6.879 11.851 1.00 31.93 C ATOM 305 CZ2 TRP A 32 -2.693 8.614 13.388 1.00 30.23 C ATOM 306 CZ3 TRP A 32 -3.708 6.450 13.001 1.00 30.89 C ATOM 307 CH2 TRP A 32 -2.933 7.321 13.771 1.00 31.52 C ATOM 308 HE1 TRP A 32 -2.940 11.203 12.062 1.00 0.00 H ATOM 309 H TRP A 32 -7.647 9.804 11.062 1.00 0.00 H ATOM 310 N MET A 33 -7.079 5.998 9.984 1.00 34.36 N ATOM 311 CA MET A 33 -7.263 4.718 10.676 1.00 35.50 C ATOM 312 C MET A 33 -6.142 3.787 10.211 1.00 32.68 C ATOM 313 O MET A 33 -5.896 3.706 8.988 1.00 33.17 O ATOM 314 CB MET A 33 -8.662 4.178 10.350 1.00 38.52 C ATOM 315 CG MET A 33 -9.060 3.019 11.178 1.00 44.09 C ATOM 316 SD MET A 33 -8.503 1.463 10.384 1.00 47.15 S ATOM 317 CE MET A 33 -9.822 1.264 9.198 1.00 48.55 C ATOM 318 H MET A 33 -6.735 5.971 9.003 1.00 0.00 H ATOM 319 N VAL A 34 -5.478 3.142 11.147 1.00 30.57 N ATOM 320 CA VAL A 34 -4.407 2.157 10.849 1.00 32.52 C ATOM 321 C VAL A 34 -4.821 0.839 11.505 1.00 29.72 C ATOM 322 O VAL A 34 -5.505 0.884 12.551 1.00 32.66 O ATOM 323 CB VAL A 34 -3.011 2.609 11.323 1.00 32.83 C ATOM 324 CG1 VAL A 34 -2.954 2.750 12.831 1.00 34.47 C ATOM 325 CG2 VAL A 34 -1.932 1.655 10.865 1.00 32.62 C ATOM 326 H VAL A 34 -5.714 3.331 12.142 1.00 0.00 H ATOM 327 N PHE A 35 -4.480 -0.265 10.901 1.00 28.94 N ATOM 328 CA PHE A 35 -4.906 -1.589 11.429 1.00 28.83 C ATOM 329 C PHE A 35 -3.888 -2.659 11.097 1.00 28.23 C ATOM 330 O PHE A 35 -3.088 -2.526 10.134 1.00 28.62 O ATOM 331 CB PHE A 35 -6.301 -1.994 10.912 1.00 31.12 C ATOM 332 CG PHE A 35 -6.394 -2.127 9.411 1.00 31.38 C ATOM 333 CD1 PHE A 35 -6.071 -3.328 8.790 1.00 33.17 C ATOM 334 CD2 PHE A 35 -6.656 -1.032 8.622 1.00 32.45 C ATOM 335 CE1 PHE A 35 -6.090 -3.432 7.408 1.00 33.92 C ATOM 336 CE2 PHE A 35 -6.667 -1.138 7.247 1.00 33.66 C ATOM 337 CZ PHE A 35 -6.414 -2.350 6.647 1.00 33.81 C ATOM 338 H PHE A 35 -3.902 -0.219 10.038 1.00 0.00 H ATOM 339 N VAL A 36 -4.009 -3.732 11.869 1.00 28.40 N ATOM 340 CA VAL A 36 -3.457 -5.080 11.619 1.00 27.66 C ATOM 341 C VAL A 36 -4.626 -6.065 11.701 1.00 28.85 C ATOM 342 O VAL A 36 -5.399 -5.995 12.650 1.00 28.24 O ATOM 343 CB VAL A 36 -2.371 -5.429 12.646 1.00 28.19 C ATOM 344 CG1 VAL A 36 -1.869 -6.850 12.485 1.00 26.65 C ATOM 345 CG2 VAL A 36 -1.234 -4.464 12.617 1.00 27.71 C ATOM 346 H VAL A 36 -4.553 -3.611 12.747 1.00 0.00 H ATOM 347 N ARG A 37 -4.746 -6.921 10.716 1.00 29.30 N ATOM 348 CA ARG A 37 -5.798 -7.957 10.655 1.00 30.80 C ATOM 349 C ARG A 37 -5.250 -9.199 9.962 1.00 32.13 C ATOM 350 O ARG A 37 -4.159 -9.122 9.328 1.00 31.09 O ATOM 351 CB ARG A 37 -7.009 -7.405 9.916 1.00 32.26 C ATOM 352 CG ARG A 37 -6.746 -7.063 8.460 1.00 33.54 C ATOM 353 CD ARG A 37 -7.951 -6.449 7.768 1.00 36.40 C ATOM 354 NE ARG A 37 -7.779 -6.592 6.335 1.00 39.27 N ATOM 355 CZ ARG A 37 -8.323 -5.828 5.409 1.00 43.44 C ATOM 356 NH1 ARG A 37 -9.045 -4.776 5.748 1.00 45.36 N ATOM 357 NH2 ARG A 37 -8.107 -6.104 4.134 1.00 46.17 N ATOM 358 HE ARG A 37 -7.170 -7.369 6.008 1.00 0.00 H ATOM 359 HH12 ARG A 37 -9.471 -4.178 5.011 1.00 0.00 H ATOM 360 HH11 ARG A 37 -9.188 -4.545 6.752 1.00 0.00 H ATOM 361 HH22 ARG A 37 -8.531 -5.509 3.394 1.00 0.00 H ATOM 362 HH21 ARG A 37 -7.513 -6.916 3.871 1.00 0.00 H ATOM 363 H ARG A 37 -4.063 -6.868 9.934 1.00 0.00 H ATOM 364 N GLY A 38 -5.985 -10.317 10.063 1.00 34.25 N ATOM 365 CA GLY A 38 -5.771 -11.485 9.203 1.00 34.09 C ATOM 366 C GLY A 38 -6.486 -11.328 7.874 1.00 37.51 C ATOM 367 O GLY A 38 -7.368 -10.474 7.748 1.00 38.20 O ATOM 368 H GLY A 38 -6.737 -10.357 10.780 1.00 0.00 H ATOM 369 N PRO A 39 -6.189 -12.189 6.867 1.00 40.41 N ATOM 370 CA PRO A 39 -7.043 -12.336 5.698 1.00 43.91 C ATOM 371 C PRO A 39 -8.443 -12.846 6.116 1.00 46.85 C ATOM 372 O PRO A 39 -8.596 -13.267 7.250 1.00 43.23 O ATOM 373 CB PRO A 39 -6.359 -13.418 4.831 1.00 47.43 C ATOM 374 CG PRO A 39 -4.967 -13.600 5.438 1.00 45.71 C ATOM 375 CD PRO A 39 -5.077 -13.152 6.881 1.00 42.64 C ATOM 376 N GLU A 40 -9.402 -12.832 5.191 1.00 51.97 N ATOM 377 CA GLU A 40 -10.770 -13.426 5.369 1.00 57.45 C ATOM 378 C GLU A 40 -10.673 -14.847 5.927 1.00 56.79 C ATOM 379 O GLU A 40 -9.915 -15.686 5.348 1.00 57.16 O ATOM 380 CB GLU A 40 -11.521 -13.514 4.045 1.00 63.97 C ATOM 381 CG GLU A 40 -11.926 -12.185 3.496 1.00 69.23 C ATOM 382 CD GLU A 40 -12.704 -11.345 4.484 1.00 73.21 C ATOM 383 OE1 GLU A 40 -13.911 -11.611 4.677 1.00 79.09 O ATOM 384 OE2 GLU A 40 -12.087 -10.455 5.081 1.00 82.33 O ATOM 385 H GLU A 40 -9.188 -12.377 4.281 1.00 0.00 H ATOM 386 N GLN A 41 -11.440 -15.109 6.992 1.00 57.58 N ATOM 387 CA GLN A 41 -11.683 -16.462 7.556 1.00 60.46 C ATOM 388 C GLN A 41 -10.458 -16.928 8.345 1.00 57.80 C ATOM 389 O GLN A 41 -10.390 -18.140 8.684 1.00 57.59 O ATOM 390 CB GLN A 41 -12.031 -17.454 6.439 1.00 67.45 C ATOM 391 CG GLN A 41 -13.289 -17.059 5.666 1.00 73.91 C ATOM 392 CD GLN A 41 -14.208 -18.235 5.452 1.00 80.67 C ATOM 393 OE1 GLN A 41 -14.105 -19.259 6.124 1.00 87.47 O ATOM 394 NE2 GLN A 41 -15.130 -18.098 4.513 1.00 89.26 N ATOM 395 HE22 GLN A 41 -15.187 -17.216 3.964 1.00 0.00 H ATOM 396 HE21 GLN A 41 -15.798 -18.872 4.323 1.00 0.00 H ATOM 397 H GLN A 41 -11.901 -14.304 7.461 1.00 0.00 H ATOM 398 N CYS A 42 -9.506 -16.031 8.625 1.00 50.44 N ATOM 399 CA CYS A 42 -8.381 -16.335 9.540 1.00 50.44 C ATOM 400 C CYS A 42 -8.652 -15.609 10.841 1.00 48.86 C ATOM 401 O CYS A 42 -9.370 -14.655 10.808 1.00 55.31 O ATOM 402 CB CYS A 42 -7.047 -15.944 8.915 1.00 47.94 C ATOM 403 SG CYS A 42 -6.746 -16.831 7.365 1.00 52.09 S ATOM 404 H CYS A 42 -9.557 -15.090 8.186 1.00 0.00 H ATOM 405 N ASP A 43 -8.141 -16.094 11.941 1.00 46.52 N ATOM 406 CA ASP A 43 -8.336 -15.451 13.251 1.00 44.60 C ATOM 407 C ASP A 43 -6.970 -15.251 13.899 1.00 38.94 C ATOM 408 O ASP A 43 -6.581 -16.103 14.670 1.00 38.63 O ATOM 409 CB ASP A 43 -9.268 -16.271 14.137 1.00 48.67 C ATOM 410 CG ASP A 43 -9.572 -15.590 15.458 1.00 51.29 C ATOM 411 OD1 ASP A 43 -9.041 -14.462 15.686 1.00 52.24 O ATOM 412 OD2 ASP A 43 -10.268 -16.210 16.278 1.00 55.58 O ATOM 413 H ASP A 43 -7.576 -16.966 11.890 1.00 0.00 H ATOM 414 N ILE A 44 -6.332 -14.102 13.670 1.00 35.54 N ATOM 415 CA ILE A 44 -4.937 -13.875 14.076 1.00 33.64 C ATOM 416 C ILE A 44 -4.885 -13.776 15.608 1.00 34.93 C ATOM 417 O ILE A 44 -3.784 -13.974 16.140 1.00 34.69 O ATOM 418 CB ILE A 44 -4.284 -12.670 13.365 1.00 34.23 C ATOM 419 CG1 ILE A 44 -4.901 -11.330 13.761 1.00 34.29 C ATOM 420 CG2 ILE A 44 -4.277 -12.876 11.850 1.00 34.40 C ATOM 421 CD1 ILE A 44 -4.056 -10.161 13.364 1.00 34.14 C ATOM 422 H ILE A 44 -6.842 -13.336 13.185 1.00 0.00 H ATOM 423 N GLN A 45 -6.020 -13.598 16.299 1.00 34.27 N ATOM 424 CA GLN A 45 -6.032 -13.481 17.785 1.00 37.22 C ATOM 425 C GLN A 45 -5.505 -14.789 18.411 1.00 39.52 C ATOM 426 O GLN A 45 -5.039 -14.771 19.564 1.00 39.65 O ATOM 427 CB GLN A 45 -7.423 -13.212 18.321 1.00 42.19 C ATOM 428 CG GLN A 45 -7.432 -12.995 19.822 1.00 45.83 C ATOM 429 CD GLN A 45 -8.815 -12.619 20.321 1.00 49.95 C ATOM 430 OE1 GLN A 45 -9.833 -12.823 19.633 1.00 49.89 O ATOM 431 NE2 GLN A 45 -8.853 -12.111 21.544 1.00 51.05 N ATOM 432 HE22 GLN A 45 -7.970 -11.962 22.073 1.00 0.00 H ATOM 433 HE21 GLN A 45 -9.766 -11.861 21.975 1.00 0.00 H ATOM 434 H GLN A 45 -6.920 -13.540 15.782 1.00 0.00 H ATOM 435 N HIS A 46 -5.583 -15.890 17.685 1.00 40.02 N ATOM 436 CA HIS A 46 -5.049 -17.197 18.142 1.00 41.28 C ATOM 437 C HIS A 46 -3.530 -17.118 18.385 1.00 38.71 C ATOM 438 O HIS A 46 -3.041 -17.829 19.306 1.00 41.49 O ATOM 439 CB HIS A 46 -5.483 -18.286 17.174 1.00 43.52 C ATOM 440 CG HIS A 46 -6.878 -18.742 17.437 1.00 46.34 C ATOM 441 ND1 HIS A 46 -7.903 -18.450 16.588 1.00 47.84 N ATOM 442 CD2 HIS A 46 -7.419 -19.400 18.486 1.00 48.19 C ATOM 443 CE1 HIS A 46 -9.019 -18.950 17.061 1.00 49.61 C ATOM 444 NE2 HIS A 46 -8.757 -19.524 18.237 1.00 50.93 N ATOM 445 H HIS A 46 -6.039 -15.838 16.752 1.00 0.00 H ATOM 446 N PHE A 47 -2.778 -16.290 17.653 1.00 36.87 N ATOM 447 CA PHE A 47 -1.299 -16.241 17.828 1.00 36.56 C ATOM 448 C PHE A 47 -0.804 -14.845 18.201 1.00 35.92 C ATOM 449 O PHE A 47 0.388 -14.734 18.572 1.00 34.24 O ATOM 450 CB PHE A 47 -0.574 -16.839 16.614 1.00 37.37 C ATOM 451 CG PHE A 47 -0.505 -15.972 15.387 1.00 37.13 C ATOM 452 CD1 PHE A 47 -1.477 -16.059 14.400 1.00 37.88 C ATOM 453 CD2 PHE A 47 0.538 -15.075 15.211 1.00 36.83 C ATOM 454 CE1 PHE A 47 -1.403 -15.269 13.265 1.00 37.53 C ATOM 455 CE2 PHE A 47 0.580 -14.256 14.089 1.00 35.83 C ATOM 456 CZ PHE A 47 -0.362 -14.385 13.106 1.00 35.95 C ATOM 457 H PHE A 47 -3.232 -15.671 16.951 1.00 0.00 H ATOM 458 N VAL A 48 -1.662 -13.821 18.121 1.00 33.26 N ATOM 459 CA VAL A 48 -1.285 -12.419 18.446 1.00 31.70 C ATOM 460 C VAL A 48 -1.734 -12.116 19.872 1.00 32.61 C ATOM 461 O VAL A 48 -2.956 -12.179 20.137 1.00 35.44 O ATOM 462 CB VAL A 48 -1.897 -11.466 17.419 1.00 30.89 C ATOM 463 CG1 VAL A 48 -1.714 -9.976 17.769 1.00 31.51 C ATOM 464 CG2 VAL A 48 -1.339 -11.781 16.054 1.00 30.09 C ATOM 465 H VAL A 48 -2.638 -14.014 17.817 1.00 0.00 H ATOM 466 N GLU A 49 -0.781 -11.782 20.738 1.00 32.63 N ATOM 467 CA GLU A 49 -1.031 -11.340 22.130 1.00 34.99 C ATOM 468 C GLU A 49 -1.612 -9.919 22.113 1.00 33.43 C ATOM 469 O GLU A 49 -2.518 -9.660 22.874 1.00 34.71 O ATOM 470 CB GLU A 49 0.272 -11.321 22.926 1.00 36.81 C ATOM 471 CG GLU A 49 0.103 -10.949 24.392 1.00 42.98 C ATOM 472 CD GLU A 49 1.323 -10.348 25.082 1.00 50.51 C ATOM 473 OE1 GLU A 49 2.358 -10.064 24.391 1.00 53.48 O ATOM 474 OE2 GLU A 49 1.225 -10.082 26.306 1.00 61.44 O ATOM 475 H GLU A 49 0.207 -11.835 20.416 1.00 0.00 H ATOM 476 N LYS A 50 -0.964 -9.034 21.379 1.00 31.64 N ATOM 477 CA LYS A 50 -1.303 -7.589 21.319 1.00 32.47 C ATOM 478 C LYS A 50 -0.618 -6.956 20.130 1.00 31.09 C ATOM 479 O LYS A 50 0.418 -7.457 19.639 1.00 29.99 O ATOM 480 CB LYS A 50 -0.942 -6.863 22.616 1.00 33.98 C ATOM 481 CG LYS A 50 0.555 -6.802 22.919 1.00 35.10 C ATOM 482 CD LYS A 50 0.899 -6.467 24.358 1.00 37.98 C ATOM 483 CE LYS A 50 2.386 -6.147 24.503 1.00 38.70 C ATOM 484 NZ LYS A 50 2.799 -6.134 25.913 1.00 41.31 N ATOM 485 HZ1 LYS A 50 2.255 -5.411 26.426 1.00 0.00 H ATOM 486 HZ2 LYS A 50 2.620 -7.068 26.334 1.00 0.00 H ATOM 487 HZ3 LYS A 50 3.814 -5.914 25.974 1.00 0.00 H ATOM 488 H LYS A 50 -0.164 -9.370 20.805 1.00 0.00 H ATOM 489 N VAL A 51 -1.159 -5.829 19.694 1.00 31.77 N ATOM 490 CA VAL A 51 -0.502 -4.976 18.680 1.00 30.66 C ATOM 491 C VAL A 51 -0.295 -3.615 19.332 1.00 31.44 C ATOM 492 O VAL A 51 -1.228 -3.128 20.023 1.00 31.48 O ATOM 493 CB VAL A 51 -1.334 -4.901 17.391 1.00 29.28 C ATOM 494 CG1 VAL A 51 -0.655 -4.034 16.338 1.00 30.45 C ATOM 495 CG2 VAL A 51 -1.614 -6.286 16.860 1.00 28.81 C ATOM 496 H VAL A 51 -2.079 -5.533 20.078 1.00 0.00 H ATOM 497 N VAL A 52 0.915 -3.094 19.224 1.00 31.74 N ATOM 498 CA VAL A 52 1.300 -1.785 19.787 1.00 33.53 C ATOM 499 C VAL A 52 1.603 -0.872 18.623 1.00 32.30 C ATOM 500 O VAL A 52 2.422 -1.255 17.773 1.00 32.18 O ATOM 501 CB VAL A 52 2.464 -1.860 20.782 1.00 35.41 C ATOM 502 CG1 VAL A 52 2.728 -0.496 21.383 1.00 38.29 C ATOM 503 CG2 VAL A 52 2.167 -2.856 21.886 1.00 36.66 C ATOM 504 H VAL A 52 1.638 -3.638 18.712 1.00 0.00 H ATOM 505 N PHE A 53 0.830 0.203 18.521 1.00 30.94 N ATOM 506 CA PHE A 53 0.991 1.240 17.485 1.00 29.65 C ATOM 507 C PHE A 53 1.704 2.422 18.145 1.00 30.30 C ATOM 508 O PHE A 53 1.175 2.970 19.144 1.00 33.53 O ATOM 509 CB PHE A 53 -0.344 1.638 16.876 1.00 29.16 C ATOM 510 CG PHE A 53 -1.164 0.528 16.259 1.00 29.03 C ATOM 511 CD1 PHE A 53 -1.994 -0.240 17.044 1.00 28.67 C ATOM 512 CD2 PHE A 53 -1.163 0.309 14.889 1.00 28.25 C ATOM 513 CE1 PHE A 53 -2.819 -1.206 16.479 1.00 29.47 C ATOM 514 CE2 PHE A 53 -1.960 -0.696 14.333 1.00 29.38 C ATOM 515 CZ PHE A 53 -2.774 -1.444 15.128 1.00 28.66 C ATOM 516 H PHE A 53 0.064 0.321 19.214 1.00 0.00 H ATOM 517 N TRP A 54 2.906 2.749 17.653 1.00 30.62 N ATOM 518 CA TRP A 54 3.736 3.874 18.120 1.00 31.99 C ATOM 519 C TRP A 54 3.471 5.108 17.244 1.00 31.90 C ATOM 520 O TRP A 54 4.070 5.245 16.118 1.00 31.51 O ATOM 521 CB TRP A 54 5.225 3.490 18.135 1.00 33.74 C ATOM 522 CG TRP A 54 5.532 2.390 19.098 1.00 34.04 C ATOM 523 CD1 TRP A 54 5.434 1.068 18.860 1.00 32.79 C ATOM 524 CD2 TRP A 54 5.893 2.530 20.478 1.00 35.95 C ATOM 525 NE1 TRP A 54 5.794 0.363 19.970 1.00 35.79 N ATOM 526 CE2 TRP A 54 6.108 1.233 20.970 1.00 35.73 C ATOM 527 CE3 TRP A 54 6.138 3.617 21.317 1.00 37.49 C ATOM 528 CZ2 TRP A 54 6.481 0.979 22.288 1.00 38.15 C ATOM 529 CZ3 TRP A 54 6.544 3.372 22.607 1.00 40.83 C ATOM 530 CH2 TRP A 54 6.687 2.061 23.093 1.00 40.08 C ATOM 531 HE1 TRP A 54 5.824 -0.674 20.042 1.00 0.00 H ATOM 532 H TRP A 54 3.283 2.163 16.881 1.00 0.00 H ATOM 533 N LEU A 55 2.614 5.985 17.727 1.00 33.49 N ATOM 534 CA LEU A 55 2.214 7.217 17.014 1.00 32.95 C ATOM 535 C LEU A 55 3.334 8.250 17.111 1.00 35.23 C ATOM 536 O LEU A 55 4.214 8.125 17.961 1.00 36.89 O ATOM 537 CB LEU A 55 0.906 7.726 17.607 1.00 34.62 C ATOM 538 CG LEU A 55 -0.364 7.138 16.993 1.00 33.08 C ATOM 539 CD1 LEU A 55 -0.369 5.638 16.995 1.00 32.93 C ATOM 540 CD2 LEU A 55 -1.583 7.680 17.694 1.00 35.53 C ATOM 541 H LEU A 55 2.196 5.800 18.661 1.00 0.00 H ATOM 542 N HIS A 56 3.283 9.255 16.258 1.00 36.79 N ATOM 543 CA HIS A 56 4.154 10.442 16.350 1.00 38.54 C ATOM 544 C HIS A 56 4.112 10.965 17.796 1.00 41.51 C ATOM 545 O HIS A 56 2.982 10.983 18.400 1.00 40.41 O ATOM 546 CB HIS A 56 3.736 11.474 15.309 1.00 38.78 C ATOM 547 CG HIS A 56 4.743 12.559 15.195 1.00 40.55 C ATOM 548 ND1 HIS A 56 4.689 13.677 15.994 1.00 42.62 N ATOM 549 CD2 HIS A 56 5.922 12.601 14.539 1.00 41.19 C ATOM 550 CE1 HIS A 56 5.742 14.458 15.732 1.00 45.12 C ATOM 551 NE2 HIS A 56 6.517 13.796 14.843 1.00 44.77 N ATOM 552 H HIS A 56 2.593 9.208 15.481 1.00 0.00 H ATOM 553 N ASP A 57 5.293 11.364 18.330 1.00 44.32 N ATOM 554 CA ASP A 57 5.531 11.859 19.715 1.00 47.19 C ATOM 555 C ASP A 57 4.578 13.011 20.045 1.00 47.41 C ATOM 556 O ASP A 57 4.325 13.240 21.242 1.00 47.63 O ATOM 557 CB ASP A 57 6.970 12.374 19.857 1.00 54.23 C ATOM 558 CG ASP A 57 8.029 11.288 19.641 1.00 55.37 C ATOM 559 OD1 ASP A 57 7.777 10.189 20.030 1.00 51.73 O ATOM 560 OD2 ASP A 57 9.142 11.614 19.135 1.00 63.93 O ATOM 561 H ASP A 57 6.123 11.320 17.705 1.00 0.00 H ATOM 562 N SER A 58 4.047 13.688 19.021 1.00 44.66 N ATOM 563 CA SER A 58 3.141 14.853 19.178 1.00 45.88 C ATOM 564 C SER A 58 1.765 14.380 19.676 1.00 44.49 C ATOM 565 O SER A 58 1.035 15.188 20.245 1.00 44.51 O ATOM 566 CB SER A 58 3.034 15.655 17.899 1.00 44.67 C ATOM 567 OG SER A 58 2.368 14.922 16.878 1.00 41.84 O ATOM 568 HG SER A 58 2.873 14.092 16.687 1.00 0.00 H ATOM 569 H SER A 58 4.283 13.379 18.056 1.00 0.00 H ATOM 570 N PHE A 59 1.428 13.119 19.491 1.00 42.78 N ATOM 571 CA PHE A 59 0.110 12.569 19.900 1.00 43.33 C ATOM 572 C PHE A 59 0.102 12.373 21.411 1.00 46.22 C ATOM 573 O PHE A 59 1.127 12.066 22.023 1.00 48.85 O ATOM 574 CB PHE A 59 -0.214 11.244 19.192 1.00 40.04 C ATOM 575 CG PHE A 59 -0.734 11.374 17.782 1.00 38.10 C ATOM 576 CD1 PHE A 59 0.135 11.462 16.711 1.00 36.93 C ATOM 577 CD2 PHE A 59 -2.102 11.421 17.526 1.00 39.97 C ATOM 578 CE1 PHE A 59 -0.338 11.599 15.414 1.00 37.63 C ATOM 579 CE2 PHE A 59 -2.580 11.528 16.220 1.00 39.07 C ATOM 580 CZ PHE A 59 -1.695 11.651 15.169 1.00 38.44 C ATOM 581 H PHE A 59 2.115 12.482 19.039 1.00 0.00 H ATOM 582 N PRO A 60 -1.062 12.532 22.063 1.00 48.72 N ATOM 583 CA PRO A 60 -1.190 12.148 23.462 1.00 52.05 C ATOM 584 C PRO A 60 -1.212 10.610 23.531 1.00 50.69 C ATOM 585 O PRO A 60 -1.695 10.002 22.605 1.00 49.67 O ATOM 586 CB PRO A 60 -2.484 12.848 23.905 1.00 53.70 C ATOM 587 CG PRO A 60 -3.297 13.003 22.626 1.00 51.89 C ATOM 588 CD PRO A 60 -2.292 13.104 21.502 1.00 48.99 C ATOM 589 N LYS A 61 -0.590 10.033 24.564 1.00 53.42 N ATOM 590 CA LYS A 61 -0.396 8.575 24.739 1.00 53.38 C ATOM 591 C LYS A 61 -0.061 7.960 23.392 1.00 47.89 C ATOM 592 O LYS A 61 -0.801 7.125 22.875 1.00 45.87 O ATOM 593 CB LYS A 61 -1.631 7.952 25.389 1.00 59.30 C ATOM 594 CG LYS A 61 -1.984 8.574 26.744 1.00 67.21 C ATOM 595 CD LYS A 61 -3.090 7.854 27.488 1.00 72.95 C ATOM 596 CE LYS A 61 -3.431 8.496 28.821 1.00 78.69 C ATOM 597 NZ LYS A 61 -4.628 7.865 29.431 1.00 82.00 N ATOM 598 HZ1 LYS A 61 -5.441 7.976 28.792 1.00 0.00 H ATOM 599 HZ2 LYS A 61 -4.444 6.853 29.587 1.00 0.00 H ATOM 600 HZ3 LYS A 61 -4.836 8.325 30.340 1.00 0.00 H ATOM 601 H LYS A 61 -0.212 10.658 25.304 1.00 0.00 H ATOM 602 N PRO A 62 1.109 8.317 22.812 1.00 44.54 N ATOM 603 CA PRO A 62 1.471 7.854 21.480 1.00 40.84 C ATOM 604 C PRO A 62 1.575 6.317 21.400 1.00 38.09 C ATOM 605 O PRO A 62 1.437 5.802 20.340 1.00 36.50 O ATOM 606 CB PRO A 62 2.823 8.499 21.165 1.00 40.84 C ATOM 607 CG PRO A 62 3.305 9.111 22.468 1.00 44.96 C ATOM 608 CD PRO A 62 2.142 9.146 23.433 1.00 46.29 C ATOM 609 N ARG A 63 1.783 5.645 22.521 1.00 38.34 N ATOM 610 CA ARG A 63 1.890 4.162 22.578 1.00 37.85 C ATOM 611 C ARG A 63 0.481 3.583 22.748 1.00 36.69 C ATOM 612 O ARG A 63 -0.036 3.559 23.877 1.00 38.61 O ATOM 613 CB ARG A 63 2.833 3.713 23.694 1.00 39.60 C ATOM 614 CG ARG A 63 3.159 2.230 23.655 1.00 39.43 C ATOM 615 CD ARG A 63 3.909 1.804 24.894 1.00 42.31 C ATOM 616 NE ARG A 63 4.158 0.369 24.899 1.00 43.35 N ATOM 617 CZ ARG A 63 3.361 -0.535 25.457 1.00 44.84 C ATOM 618 NH1 ARG A 63 2.229 -0.154 26.034 1.00 45.85 N ATOM 619 NH2 ARG A 63 3.686 -1.819 25.418 1.00 45.23 N ATOM 620 HE ARG A 63 5.022 0.028 24.432 1.00 0.00 H ATOM 621 HH12 ARG A 63 1.604 -0.861 26.471 1.00 0.00 H ATOM 622 HH11 ARG A 63 1.966 0.852 26.049 1.00 0.00 H ATOM 623 HH22 ARG A 63 3.062 -2.527 25.855 1.00 0.00 H ATOM 624 HH21 ARG A 63 4.565 -2.119 24.950 1.00 0.00 H ATOM 625 H ARG A 63 1.876 6.181 23.407 1.00 0.00 H ATOM 626 N ARG A 64 -0.105 3.152 21.648 1.00 34.73 N ATOM 627 CA ARG A 64 -1.513 2.699 21.586 1.00 34.91 C ATOM 628 C ARG A 64 -1.538 1.174 21.510 1.00 34.45 C ATOM 629 O ARG A 64 -0.966 0.605 20.570 1.00 33.67 O ATOM 630 CB ARG A 64 -2.210 3.303 20.368 1.00 34.24 C ATOM 631 CG ARG A 64 -2.237 4.824 20.368 1.00 34.94 C ATOM 632 CD ARG A 64 -3.050 5.412 21.482 1.00 37.23 C ATOM 633 NE ARG A 64 -2.987 6.858 21.432 1.00 38.93 N ATOM 634 CZ ARG A 64 -3.778 7.629 20.680 1.00 38.36 C ATOM 635 NH1 ARG A 64 -3.596 8.936 20.678 1.00 40.19 N ATOM 636 NH2 ARG A 64 -4.671 7.092 19.869 1.00 36.74 N ATOM 637 HE ARG A 64 -2.275 7.331 22.024 1.00 0.00 H ATOM 638 HH12 ARG A 64 -4.206 9.545 20.096 1.00 0.00 H ATOM 639 HH11 ARG A 64 -2.842 9.357 21.258 1.00 0.00 H ATOM 640 HH22 ARG A 64 -5.281 7.703 19.289 1.00 0.00 H ATOM 641 HH21 ARG A 64 -4.765 6.058 19.810 1.00 0.00 H ATOM 642 H ARG A 64 0.455 3.129 20.772 1.00 0.00 H ATOM 643 N VAL A 65 -2.236 0.543 22.449 1.00 36.47 N ATOM 644 CA VAL A 65 -2.169 -0.922 22.648 1.00 36.86 C ATOM 645 C VAL A 65 -3.535 -1.471 22.272 1.00 35.53 C ATOM 646 O VAL A 65 -4.483 -0.961 22.801 1.00 35.82 O ATOM 647 CB VAL A 65 -1.784 -1.280 24.093 1.00 39.88 C ATOM 648 CG1 VAL A 65 -1.526 -2.763 24.224 1.00 40.67 C ATOM 649 CG2 VAL A 65 -0.579 -0.484 24.567 1.00 42.01 C ATOM 650 H VAL A 65 -2.855 1.102 23.070 1.00 0.00 H ATOM 651 N CYS A 66 -3.595 -2.515 21.443 1.00 34.57 N ATOM 652 CA CYS A 66 -4.831 -3.337 21.229 1.00 35.75 C ATOM 653 C CYS A 66 -4.522 -4.776 21.635 1.00 35.55 C ATOM 654 O CYS A 66 -3.700 -5.405 20.983 1.00 34.17 O ATOM 655 CB CYS A 66 -5.315 -3.270 19.791 1.00 34.71 C ATOM 656 SG CYS A 66 -5.767 -1.591 19.296 1.00 36.12 S ATOM 657 H CYS A 66 -2.737 -2.773 20.916 1.00 0.00 H ATOM 658 N LYS A 67 -5.077 -5.201 22.752 1.00 38.81 N ATOM 659 CA LYS A 67 -4.889 -6.548 23.315 1.00 40.47 C ATOM 660 C LYS A 67 -5.819 -7.548 22.627 1.00 40.44 C ATOM 661 O LYS A 67 -5.684 -8.747 22.921 1.00 41.05 O ATOM 662 CB LYS A 67 -5.132 -6.501 24.820 1.00 46.01 C ATOM 663 CG LYS A 67 -4.148 -5.628 25.592 1.00 46.89 C ATOM 664 CD LYS A 67 -4.522 -5.481 27.057 1.00 51.41 C ATOM 665 CE LYS A 67 -3.372 -4.965 27.896 1.00 53.61 C ATOM 666 NZ LYS A 67 -3.807 -4.573 29.259 1.00 58.37 N ATOM 667 HZ1 LYS A 67 -4.522 -3.821 29.190 1.00 0.00 H ATOM 668 HZ2 LYS A 67 -4.216 -5.398 29.742 1.00 0.00 H ATOM 669 HZ3 LYS A 67 -2.987 -4.226 29.797 1.00 0.00 H ATOM 670 H LYS A 67 -5.689 -4.540 23.271 1.00 0.00 H ATOM 671 N GLU A 68 -6.733 -7.086 21.780 1.00 40.22 N ATOM 672 CA GLU A 68 -7.724 -7.958 21.101 1.00 42.97 C ATOM 673 C GLU A 68 -8.256 -7.248 19.856 1.00 39.05 C ATOM 674 O GLU A 68 -8.048 -6.064 19.657 1.00 36.99 O ATOM 675 CB GLU A 68 -8.830 -8.396 22.073 1.00 49.61 C ATOM 676 CG GLU A 68 -9.716 -7.249 22.571 1.00 55.79 C ATOM 677 CD GLU A 68 -9.163 -6.466 23.758 1.00 62.20 C ATOM 678 OE1 GLU A 68 -8.240 -6.947 24.383 1.00 70.93 O ATOM 679 OE2 GLU A 68 -9.680 -5.395 24.058 1.00 74.42 O ATOM 680 H GLU A 68 -6.755 -6.065 21.584 1.00 0.00 H ATOM 681 N PRO A 69 -8.902 -7.980 18.935 1.00 38.52 N ATOM 682 CA PRO A 69 -9.403 -7.378 17.716 1.00 37.72 C ATOM 683 C PRO A 69 -10.562 -6.449 18.083 1.00 36.76 C ATOM 684 O PRO A 69 -11.301 -6.695 19.032 1.00 38.10 O ATOM 685 CB PRO A 69 -9.854 -8.554 16.845 1.00 39.98 C ATOM 686 CG PRO A 69 -9.268 -9.798 17.555 1.00 40.77 C ATOM 687 CD PRO A 69 -9.160 -9.418 19.008 1.00 40.63 C ATOM 688 N PRO A 70 -10.762 -5.362 17.336 1.00 35.14 N ATOM 689 CA PRO A 70 -9.896 -5.011 16.210 1.00 33.48 C ATOM 690 C PRO A 70 -8.570 -4.396 16.675 1.00 32.15 C ATOM 691 O PRO A 70 -8.555 -3.621 17.618 1.00 35.52 O ATOM 692 CB PRO A 70 -10.725 -3.984 15.444 1.00 33.77 C ATOM 693 CG PRO A 70 -11.525 -3.315 16.532 1.00 35.77 C ATOM 694 CD PRO A 70 -11.882 -4.433 17.501 1.00 37.08 C ATOM 695 N TYR A 71 -7.504 -4.710 15.974 1.00 31.92 N ATOM 696 CA TYR A 71 -6.187 -4.078 16.154 1.00 30.56 C ATOM 697 C TYR A 71 -6.156 -2.850 15.254 1.00 30.03 C ATOM 698 O TYR A 71 -5.830 -2.984 14.069 1.00 31.41 O ATOM 699 CB TYR A 71 -5.078 -5.054 15.820 1.00 30.44 C ATOM 700 CG TYR A 71 -5.217 -6.401 16.498 1.00 31.61 C ATOM 701 CD1 TYR A 71 -5.008 -6.548 17.862 1.00 32.98 C ATOM 702 CD2 TYR A 71 -5.586 -7.511 15.788 1.00 33.34 C ATOM 703 CE1 TYR A 71 -5.087 -7.789 18.480 1.00 33.78 C ATOM 704 CE2 TYR A 71 -5.713 -8.752 16.392 1.00 32.84 C ATOM 705 CZ TYR A 71 -5.488 -8.890 17.757 1.00 33.89 C ATOM 706 OH TYR A 71 -5.655 -10.094 18.395 1.00 32.69 O ATOM 707 HH TYR A 71 -5.448 -9.988 19.357 1.00 0.00 H ATOM 708 H TYR A 71 -7.596 -5.449 15.248 1.00 0.00 H ATOM 709 N LYS A 72 -6.500 -1.702 15.800 1.00 31.33 N ATOM 710 CA LYS A 72 -6.557 -0.462 15.007 1.00 32.47 C ATOM 711 C LYS A 72 -6.488 0.765 15.915 1.00 33.45 C ATOM 712 O LYS A 72 -6.965 0.722 17.067 1.00 34.81 O ATOM 713 CB LYS A 72 -7.827 -0.429 14.150 1.00 36.69 C ATOM 714 CG LYS A 72 -9.093 -0.247 14.919 1.00 39.16 C ATOM 715 CD LYS A 72 -10.352 -0.002 14.100 1.00 40.30 C ATOM 716 CE LYS A 72 -11.504 0.325 15.009 1.00 41.52 C ATOM 717 NZ LYS A 72 -12.782 0.352 14.278 1.00 41.97 N ATOM 718 HZ1 LYS A 72 -12.738 1.074 13.531 1.00 0.00 H ATOM 719 HZ2 LYS A 72 -12.955 -0.580 13.851 1.00 0.00 H ATOM 720 HZ3 LYS A 72 -13.553 0.581 14.938 1.00 0.00 H ATOM 721 H LYS A 72 -6.736 -1.670 16.812 1.00 0.00 H ATOM 722 N VAL A 73 -6.066 1.864 15.317 1.00 32.84 N ATOM 723 CA VAL A 73 -6.111 3.203 15.914 1.00 33.15 C ATOM 724 C VAL A 73 -6.888 4.104 14.962 1.00 32.99 C ATOM 725 O VAL A 73 -6.600 4.092 13.731 1.00 32.18 O ATOM 726 CB VAL A 73 -4.686 3.707 16.160 1.00 33.74 C ATOM 727 CG1 VAL A 73 -4.692 5.161 16.677 1.00 34.39 C ATOM 728 CG2 VAL A 73 -3.973 2.795 17.104 1.00 34.00 C ATOM 729 H VAL A 73 -5.675 1.774 14.357 1.00 0.00 H ATOM 730 N GLU A 74 -7.839 4.825 15.492 1.00 34.23 N ATOM 731 CA GLU A 74 -8.602 5.828 14.738 1.00 36.29 C ATOM 732 C GLU A 74 -8.192 7.187 15.292 1.00 35.98 C ATOM 733 O GLU A 74 -8.309 7.381 16.502 1.00 35.97 O ATOM 734 CB GLU A 74 -10.107 5.577 14.871 1.00 40.04 C ATOM 735 CG GLU A 74 -10.540 4.370 14.081 1.00 43.25 C ATOM 736 CD GLU A 74 -11.903 3.794 14.447 1.00 49.62 C ATOM 737 OE1 GLU A 74 -12.289 3.854 15.650 1.00 52.95 O ATOM 738 OE2 GLU A 74 -12.518 3.195 13.552 1.00 54.92 O ATOM 739 H GLU A 74 -8.067 4.682 16.497 1.00 0.00 H ATOM 740 N GLU A 75 -7.693 8.062 14.435 1.00 35.91 N ATOM 741 CA GLU A 75 -7.187 9.373 14.887 1.00 37.64 C ATOM 742 C GLU A 75 -7.555 10.465 13.896 1.00 37.93 C ATOM 743 O GLU A 75 -7.867 10.175 12.738 1.00 38.21 O ATOM 744 CB GLU A 75 -5.659 9.321 15.102 1.00 37.00 C ATOM 745 CG GLU A 75 -5.238 9.122 16.550 1.00 37.31 C ATOM 746 CD GLU A 75 -5.636 10.204 17.520 1.00 41.08 C ATOM 747 OE1 GLU A 75 -6.146 11.291 17.067 1.00 40.83 O ATOM 748 OE2 GLU A 75 -5.421 9.988 18.726 1.00 44.42 O ATOM 749 H GLU A 75 -7.656 7.822 13.424 1.00 0.00 H ATOM 750 N SER A 76 -7.348 11.675 14.350 1.00 39.03 N ATOM 751 CA SER A 76 -7.292 12.901 13.538 1.00 40.86 C ATOM 752 C SER A 76 -5.838 13.417 13.532 1.00 39.78 C ATOM 753 O SER A 76 -5.103 13.141 14.506 1.00 40.59 O ATOM 754 CB SER A 76 -8.260 13.901 14.070 1.00 42.72 C ATOM 755 OG SER A 76 -7.924 14.288 15.415 1.00 45.16 O ATOM 756 HG SER A 76 -8.583 14.951 15.741 1.00 0.00 H ATOM 757 H SER A 76 -7.211 11.779 15.376 1.00 0.00 H ATOM 758 N GLY A 77 -5.399 14.069 12.448 1.00 38.03 N ATOM 759 CA GLY A 77 -4.029 14.597 12.443 1.00 37.77 C ATOM 760 C GLY A 77 -3.781 15.573 11.334 1.00 38.81 C ATOM 761 O GLY A 77 -4.712 15.897 10.583 1.00 38.97 O ATOM 762 H GLY A 77 -6.018 14.199 11.623 1.00 0.00 H ATOM 763 N TYR A 78 -2.572 16.103 11.273 1.00 38.65 N ATOM 764 CA TYR A 78 -2.248 17.163 10.296 1.00 40.24 C ATOM 765 C TYR A 78 -1.063 16.757 9.413 1.00 38.52 C ATOM 766 O TYR A 78 -0.758 17.525 8.550 1.00 40.95 O ATOM 767 CB TYR A 78 -2.053 18.514 10.999 1.00 44.75 C ATOM 768 CG TYR A 78 -1.191 18.487 12.240 1.00 47.49 C ATOM 769 CD1 TYR A 78 0.195 18.384 12.151 1.00 50.06 C ATOM 770 CD2 TYR A 78 -1.732 18.673 13.513 1.00 49.85 C ATOM 771 CE1 TYR A 78 1.014 18.474 13.281 1.00 52.41 C ATOM 772 CE2 TYR A 78 -0.940 18.696 14.661 1.00 52.88 C ATOM 773 CZ TYR A 78 0.446 18.605 14.552 1.00 54.75 C ATOM 774 OH TYR A 78 1.243 18.503 15.674 1.00 54.82 O ATOM 775 HH TYR A 78 2.193 18.449 15.399 1.00 0.00 H ATOM 776 H TYR A 78 -1.835 15.768 11.925 1.00 0.00 H ATOM 777 N ALA A 79 -0.472 15.560 9.580 1.00 36.62 N ATOM 778 CA ALA A 79 0.673 15.114 8.772 1.00 35.44 C ATOM 779 C ALA A 79 0.814 13.581 8.862 1.00 34.20 C ATOM 780 O ALA A 79 0.419 12.982 9.884 1.00 32.29 O ATOM 781 CB ALA A 79 1.922 15.825 9.234 1.00 37.23 C ATOM 782 H ALA A 79 -0.841 14.922 10.313 1.00 0.00 H ATOM 783 N GLY A 80 1.382 12.996 7.818 1.00 34.56 N ATOM 784 CA GLY A 80 1.808 11.604 7.790 1.00 33.43 C ATOM 785 C GLY A 80 3.058 11.425 8.607 1.00 34.62 C ATOM 786 O GLY A 80 3.734 12.410 8.894 1.00 34.95 O ATOM 787 H GLY A 80 1.533 13.568 6.963 1.00 0.00 H ATOM 788 N PHE A 81 3.389 10.187 8.951 1.00 33.08 N ATOM 789 CA PHE A 81 4.631 9.863 9.679 1.00 32.97 C ATOM 790 C PHE A 81 4.855 8.371 9.527 1.00 32.06 C ATOM 791 O PHE A 81 3.955 7.651 9.039 1.00 30.21 O ATOM 792 CB PHE A 81 4.537 10.255 11.161 1.00 33.26 C ATOM 793 CG PHE A 81 3.339 9.707 11.879 1.00 32.69 C ATOM 794 CD1 PHE A 81 2.084 10.275 11.708 1.00 34.08 C ATOM 795 CD2 PHE A 81 3.422 8.554 12.668 1.00 32.85 C ATOM 796 CE1 PHE A 81 0.964 9.727 12.324 1.00 32.19 C ATOM 797 CE2 PHE A 81 2.291 7.998 13.251 1.00 32.15 C ATOM 798 CZ PHE A 81 1.071 8.616 13.113 1.00 32.11 C ATOM 799 H PHE A 81 2.745 9.411 8.696 1.00 0.00 H ATOM 800 N ILE A 82 6.023 7.957 9.935 1.00 32.77 N ATOM 801 CA ILE A 82 6.449 6.562 10.002 1.00 34.02 C ATOM 802 C ILE A 82 6.053 6.053 11.373 1.00 32.98 C ATOM 803 O ILE A 82 6.445 6.678 12.390 1.00 34.48 O ATOM 804 CB ILE A 82 7.954 6.477 9.746 1.00 36.01 C ATOM 805 CG1 ILE A 82 8.311 7.005 8.358 1.00 39.21 C ATOM 806 CG2 ILE A 82 8.434 5.070 9.950 1.00 36.51 C ATOM 807 CD1 ILE A 82 7.477 6.434 7.272 1.00 39.21 C ATOM 808 H ILE A 82 6.707 8.680 10.237 1.00 0.00 H ATOM 809 N MET A 83 5.254 5.008 11.384 1.00 31.85 N ATOM 810 CA MET A 83 4.663 4.447 12.582 1.00 31.50 C ATOM 811 C MET A 83 5.259 3.064 12.789 1.00 31.47 C ATOM 812 O MET A 83 4.952 2.115 12.043 1.00 34.43 O ATOM 813 CB MET A 83 3.146 4.344 12.409 1.00 30.22 C ATOM 814 CG MET A 83 2.495 3.724 13.585 1.00 30.40 C ATOM 815 SD MET A 83 0.724 3.450 13.414 1.00 31.19 S ATOM 816 CE MET A 83 0.114 5.134 13.334 1.00 31.06 C ATOM 817 H MET A 83 5.032 4.555 10.474 1.00 0.00 H ATOM 818 N PRO A 84 6.090 2.866 13.828 1.00 33.21 N ATOM 819 CA PRO A 84 6.430 1.509 14.242 1.00 32.75 C ATOM 820 C PRO A 84 5.164 0.786 14.720 1.00 31.96 C ATOM 821 O PRO A 84 4.413 1.333 15.536 1.00 30.81 O ATOM 822 CB PRO A 84 7.430 1.687 15.392 1.00 34.85 C ATOM 823 CG PRO A 84 7.918 3.154 15.256 1.00 36.02 C ATOM 824 CD PRO A 84 6.725 3.894 14.663 1.00 34.71 C ATOM 825 N ILE A 85 4.995 -0.458 14.290 1.00 31.51 N ATOM 826 CA ILE A 85 3.857 -1.317 14.697 1.00 31.28 C ATOM 827 C ILE A 85 4.441 -2.651 15.167 1.00 32.15 C ATOM 828 O ILE A 85 5.121 -3.279 14.375 1.00 32.89 O ATOM 829 CB ILE A 85 2.877 -1.530 13.534 1.00 32.83 C ATOM 830 CG1 ILE A 85 2.302 -0.221 13.004 1.00 33.24 C ATOM 831 CG2 ILE A 85 1.775 -2.518 13.952 1.00 31.93 C ATOM 832 CD1 ILE A 85 1.414 -0.390 11.784 1.00 34.04 C ATOM 833 H ILE A 85 5.698 -0.851 13.632 1.00 0.00 H ATOM 834 N GLU A 86 4.276 -2.977 16.438 1.00 31.32 N ATOM 835 CA GLU A 86 4.781 -4.218 17.043 1.00 33.01 C ATOM 836 C GLU A 86 3.616 -5.202 17.151 1.00 32.34 C ATOM 837 O GLU A 86 2.621 -4.884 17.848 1.00 29.67 O ATOM 838 CB GLU A 86 5.394 -3.945 18.410 1.00 35.88 C ATOM 839 CG GLU A 86 6.693 -3.175 18.320 1.00 40.91 C ATOM 840 CD GLU A 86 7.394 -2.999 19.652 1.00 44.31 C ATOM 841 OE1 GLU A 86 6.696 -2.645 20.639 1.00 49.13 O ATOM 842 OE2 GLU A 86 8.592 -3.334 19.719 1.00 49.20 O ATOM 843 H GLU A 86 3.756 -2.314 17.048 1.00 0.00 H ATOM 844 N VAL A 87 3.770 -6.367 16.541 1.00 30.70 N ATOM 845 CA VAL A 87 2.805 -7.490 16.683 1.00 30.79 C ATOM 846 C VAL A 87 3.468 -8.508 17.601 1.00 31.52 C ATOM 847 O VAL A 87 4.527 -9.032 17.205 1.00 31.02 O ATOM 848 CB VAL A 87 2.417 -8.077 15.318 1.00 30.68 C ATOM 849 CG1 VAL A 87 1.420 -9.213 15.482 1.00 31.08 C ATOM 850 CG2 VAL A 87 1.849 -7.032 14.384 1.00 31.85 C ATOM 851 H VAL A 87 4.604 -6.503 15.935 1.00 0.00 H ATOM 852 N HIS A 88 2.970 -8.597 18.837 1.00 30.92 N ATOM 853 CA HIS A 88 3.471 -9.483 19.904 1.00 32.45 C ATOM 854 C HIS A 88 2.791 -10.834 19.725 1.00 32.23 C ATOM 855 O HIS A 88 1.584 -10.837 19.385 1.00 31.93 O ATOM 856 CB HIS A 88 3.230 -8.835 21.274 1.00 34.04 C ATOM 857 CG HIS A 88 4.033 -7.604 21.497 1.00 34.70 C ATOM 858 ND1 HIS A 88 5.200 -7.606 22.215 1.00 37.75 N ATOM 859 CD2 HIS A 88 3.799 -6.312 21.159 1.00 35.44 C ATOM 860 CE1 HIS A 88 5.695 -6.375 22.259 1.00 39.01 C ATOM 861 NE2 HIS A 88 4.854 -5.577 21.609 1.00 37.59 N ATOM 862 H HIS A 88 2.158 -7.989 19.067 1.00 0.00 H ATOM 863 N PHE A 89 3.530 -11.921 19.889 1.00 32.03 N ATOM 864 CA PHE A 89 3.040 -13.303 19.705 1.00 33.53 C ATOM 865 C PHE A 89 2.742 -13.954 21.057 1.00 34.91 C ATOM 866 O PHE A 89 3.479 -13.729 22.039 1.00 36.12 O ATOM 867 CB PHE A 89 4.028 -14.142 18.896 1.00 33.66 C ATOM 868 CG PHE A 89 4.405 -13.525 17.582 1.00 33.57 C ATOM 869 CD1 PHE A 89 3.450 -12.971 16.744 1.00 32.73 C ATOM 870 CD2 PHE A 89 5.732 -13.479 17.185 1.00 33.74 C ATOM 871 CE1 PHE A 89 3.824 -12.355 15.553 1.00 33.01 C ATOM 872 CE2 PHE A 89 6.091 -12.893 15.980 1.00 34.14 C ATOM 873 CZ PHE A 89 5.149 -12.279 15.192 1.00 32.61 C ATOM 874 H PHE A 89 4.524 -11.793 20.167 1.00 0.00 H ATOM 875 N LYS A 90 1.758 -14.859 21.052 1.00 34.39 N ATOM 876 CA LYS A 90 1.518 -15.854 22.136 1.00 36.91 C ATOM 877 C LYS A 90 2.511 -17.039 22.020 1.00 37.56 C ATOM 878 O LYS A 90 2.090 -18.222 22.021 1.00 37.08 O ATOM 879 CB LYS A 90 0.049 -16.276 22.094 1.00 36.95 C ATOM 880 CG LYS A 90 -0.919 -15.154 22.375 1.00 38.17 C ATOM 881 CD LYS A 90 -2.398 -15.577 22.182 1.00 39.87 C ATOM 882 CE LYS A 90 -3.364 -14.484 22.598 1.00 40.48 C ATOM 883 NZ LYS A 90 -4.758 -14.864 22.275 1.00 41.35 N ATOM 884 HZ1 LYS A 90 -4.846 -15.018 21.250 1.00 0.00 H ATOM 885 HZ2 LYS A 90 -5.003 -15.739 22.780 1.00 0.00 H ATOM 886 HZ3 LYS A 90 -5.401 -14.101 22.569 1.00 0.00 H ATOM 887 H LYS A 90 1.115 -14.870 20.235 1.00 0.00 H ATOM 888 N ASN A 91 3.789 -16.703 22.054 1.00 39.84 N ATOM 889 CA ASN A 91 4.974 -17.575 21.835 1.00 42.26 C ATOM 890 C ASN A 91 5.795 -17.514 23.122 1.00 45.37 C ATOM 891 O ASN A 91 5.985 -16.401 23.617 1.00 49.55 O ATOM 892 CB ASN A 91 5.832 -17.056 20.649 1.00 42.32 C ATOM 893 CG ASN A 91 6.775 -18.118 20.106 1.00 45.43 C ATOM 894 OD1 ASN A 91 6.855 -19.219 20.660 1.00 46.36 O ATOM 895 ND2 ASN A 91 7.457 -17.823 19.006 1.00 44.34 N ATOM 896 HD22 ASN A 91 7.361 -16.883 18.571 1.00 0.00 H ATOM 897 HD21 ASN A 91 8.087 -18.532 18.579 1.00 0.00 H ATOM 898 H ASN A 91 3.991 -15.704 22.260 1.00 0.00 H ATOM 899 N LYS A 92 6.341 -18.623 23.588 1.00 48.24 N ATOM 900 CA LYS A 92 7.189 -18.662 24.805 1.00 51.99 C ATOM 901 C LYS A 92 8.673 -18.599 24.414 1.00 50.57 C ATOM 902 O LYS A 92 9.474 -18.413 25.314 1.00 54.00 O ATOM 903 CB LYS A 92 6.857 -19.910 25.629 1.00 56.94 C ATOM 904 CG LYS A 92 5.430 -19.909 26.169 1.00 61.11 C ATOM 905 CD LYS A 92 5.115 -21.073 27.090 1.00 66.55 C ATOM 906 CE LYS A 92 3.727 -20.963 27.688 1.00 67.55 C ATOM 907 NZ LYS A 92 3.284 -22.252 28.258 1.00 69.93 N ATOM 908 HZ1 LYS A 92 3.266 -22.973 27.509 1.00 0.00 H ATOM 909 HZ2 LYS A 92 3.945 -22.544 29.006 1.00 0.00 H ATOM 910 HZ3 LYS A 92 2.331 -22.143 28.659 1.00 0.00 H ATOM 911 H LYS A 92 6.168 -19.512 23.077 1.00 0.00 H ATOM 912 N GLU A 93 9.013 -18.755 23.126 1.00 46.76 N ATOM 913 CA GLU A 93 10.407 -18.640 22.646 1.00 47.87 C ATOM 914 C GLU A 93 10.496 -17.567 21.548 1.00 43.60 C ATOM 915 O GLU A 93 9.516 -16.896 21.274 1.00 43.38 O ATOM 916 CB GLU A 93 10.959 -20.026 22.260 1.00 50.31 C ATOM 917 CG GLU A 93 10.377 -20.621 20.991 1.00 50.17 C ATOM 918 CD GLU A 93 11.005 -21.966 20.558 1.00 52.02 C ATOM 919 OE1 GLU A 93 11.469 -22.754 21.421 1.00 51.33 O ATOM 920 OE2 GLU A 93 10.974 -22.240 19.349 1.00 54.17 O ATOM 921 H GLU A 93 8.264 -18.966 22.435 1.00 0.00 H ATOM 922 N GLU A 94 11.645 -17.439 20.929 1.00 42.47 N ATOM 923 CA GLU A 94 11.914 -16.439 19.883 1.00 41.33 C ATOM 924 C GLU A 94 11.370 -16.950 18.563 1.00 40.11 C ATOM 925 O GLU A 94 11.421 -18.149 18.294 1.00 41.04 O ATOM 926 CB GLU A 94 13.418 -16.187 19.765 1.00 42.77 C ATOM 927 CG GLU A 94 13.970 -15.417 20.922 1.00 45.29 C ATOM 928 CD GLU A 94 15.457 -14.978 20.756 1.00 48.24 C ATOM 929 OE1 GLU A 94 16.134 -15.409 19.744 1.00 47.26 O ATOM 930 OE2 GLU A 94 15.953 -14.255 21.664 1.00 50.07 O ATOM 931 H GLU A 94 12.415 -18.085 21.194 1.00 0.00 H ATOM 932 N PRO A 95 10.874 -16.059 17.688 1.00 39.42 N ATOM 933 CA PRO A 95 10.630 -14.649 18.039 1.00 39.18 C ATOM 934 C PRO A 95 9.319 -14.372 18.824 1.00 38.77 C ATOM 935 O PRO A 95 8.333 -15.066 18.624 1.00 35.64 O ATOM 936 CB PRO A 95 10.500 -13.994 16.659 1.00 38.63 C ATOM 937 CG PRO A 95 9.920 -15.106 15.768 1.00 38.36 C ATOM 938 CD PRO A 95 10.491 -16.381 16.311 1.00 39.66 C ATOM 939 N ARG A 96 9.387 -13.425 19.762 1.00 38.99 N ATOM 940 CA ARG A 96 8.285 -13.039 20.676 1.00 39.52 C ATOM 941 C ARG A 96 7.430 -11.985 19.986 1.00 36.11 C ATOM 942 O ARG A 96 6.233 -11.819 20.351 1.00 36.42 O ATOM 943 CB ARG A 96 8.865 -12.528 22.001 1.00 43.56 C ATOM 944 CG ARG A 96 9.789 -13.513 22.699 1.00 49.99 C ATOM 945 CD ARG A 96 9.049 -14.742 23.204 1.00 55.14 C ATOM 946 NE ARG A 96 7.993 -14.313 24.075 1.00 58.70 N ATOM 947 CZ ARG A 96 8.172 -13.853 25.304 1.00 65.59 C ATOM 948 NH1 ARG A 96 7.118 -13.432 25.992 1.00 69.09 N ATOM 949 NH2 ARG A 96 9.382 -13.841 25.853 1.00 69.46 N ATOM 950 HE ARG A 96 7.018 -14.367 23.716 1.00 0.00 H ATOM 951 HH12 ARG A 96 7.240 -13.068 26.958 1.00 0.00 H ATOM 952 HH11 ARG A 96 6.170 -13.467 25.565 1.00 0.00 H ATOM 953 HH22 ARG A 96 9.511 -13.478 26.819 1.00 0.00 H ATOM 954 HH21 ARG A 96 10.200 -14.195 25.317 1.00 0.00 H ATOM 955 H ARG A 96 10.288 -12.915 19.860 1.00 0.00 H ATOM 956 N LYS A 97 7.987 -11.288 19.010 1.00 35.33 N ATOM 957 CA LYS A 97 7.270 -10.171 18.347 1.00 35.62 C ATOM 958 C LYS A 97 7.891 -9.929 16.990 1.00 36.23 C ATOM 959 O LYS A 97 8.961 -10.416 16.756 1.00 34.57 O ATOM 960 CB LYS A 97 7.301 -8.899 19.203 1.00 36.12 C ATOM 961 CG LYS A 97 8.681 -8.282 19.355 1.00 39.78 C ATOM 962 CD LYS A 97 8.685 -7.102 20.253 1.00 42.26 C ATOM 963 CE LYS A 97 10.070 -6.536 20.493 1.00 45.08 C ATOM 964 NZ LYS A 97 9.931 -5.193 21.095 1.00 50.31 N ATOM 965 HZ1 LYS A 97 9.403 -4.576 20.445 1.00 0.00 H ATOM 966 HZ2 LYS A 97 9.418 -5.270 21.996 1.00 0.00 H ATOM 967 HZ3 LYS A 97 10.875 -4.792 21.266 1.00 0.00 H ATOM 968 H LYS A 97 8.950 -11.528 18.700 1.00 0.00 H ATOM 969 N VAL A 98 7.196 -9.190 16.136 1.00 36.12 N ATOM 970 CA VAL A 98 7.795 -8.589 14.918 1.00 36.46 C ATOM 971 C VAL A 98 7.444 -7.103 14.935 1.00 34.73 C ATOM 972 O VAL A 98 6.300 -6.729 15.391 1.00 33.54 O ATOM 973 CB VAL A 98 7.306 -9.308 13.651 1.00 37.10 C ATOM 974 CG1 VAL A 98 5.793 -9.239 13.511 1.00 36.19 C ATOM 975 CG2 VAL A 98 7.973 -8.769 12.390 1.00 39.18 C ATOM 976 H VAL A 98 6.187 -9.024 16.328 1.00 0.00 H ATOM 977 N CYS A 99 8.377 -6.250 14.539 1.00 33.96 N ATOM 978 CA CYS A 99 8.126 -4.792 14.308 1.00 33.89 C ATOM 979 C CYS A 99 8.065 -4.561 12.797 1.00 34.50 C ATOM 980 O CYS A 99 8.784 -5.276 12.041 1.00 35.76 O ATOM 981 CB CYS A 99 9.173 -3.897 14.962 1.00 35.15 C ATOM 982 SG CYS A 99 8.698 -2.137 15.121 1.00 33.28 S ATOM 983 H CYS A 99 9.338 -6.614 14.380 1.00 0.00 H ATOM 984 N PHE A 100 7.086 -3.774 12.384 1.00 33.93 N ATOM 985 CA PHE A 100 6.982 -3.191 11.036 1.00 34.16 C ATOM 986 C PHE A 100 7.141 -1.675 11.183 1.00 34.55 C ATOM 987 O PHE A 100 6.818 -1.146 12.223 1.00 35.51 O ATOM 988 CB PHE A 100 5.640 -3.577 10.419 1.00 33.45 C ATOM 989 CG PHE A 100 5.393 -5.069 10.352 1.00 33.86 C ATOM 990 CD1 PHE A 100 6.081 -5.858 9.452 1.00 36.09 C ATOM 991 CD2 PHE A 100 4.486 -5.680 11.201 1.00 34.72 C ATOM 992 CE1 PHE A 100 5.870 -7.241 9.407 1.00 36.58 C ATOM 993 CE2 PHE A 100 4.231 -7.054 11.119 1.00 33.30 C ATOM 994 CZ PHE A 100 4.910 -7.817 10.221 1.00 34.94 C ATOM 995 H PHE A 100 6.331 -3.550 13.064 1.00 0.00 H ATOM 996 N THR A 101 7.679 -1.055 10.168 1.00 33.71 N ATOM 997 CA THR A 101 7.765 0.391 10.001 1.00 36.95 C ATOM 998 C THR A 101 6.714 0.724 8.970 1.00 33.96 C ATOM 999 O THR A 101 6.947 0.378 7.776 1.00 33.95 O ATOM 1000 CB THR A 101 9.190 0.797 9.588 1.00 39.30 C ATOM 1001 OG1 THR A 101 9.962 0.512 10.744 1.00 44.76 O ATOM 1002 CG2 THR A 101 9.329 2.251 9.222 1.00 45.94 C ATOM 1003 HG1 THR A 101 10.909 0.744 10.572 1.00 0.00 H ATOM 1004 H THR A 101 8.082 -1.644 9.412 1.00 0.00 H ATOM 1005 N TYR A 102 5.613 1.315 9.418 1.00 31.41 N ATOM 1006 CA TYR A 102 4.431 1.579 8.577 1.00 31.32 C ATOM 1007 C TYR A 102 4.405 3.055 8.131 1.00 31.78 C ATOM 1008 O TYR A 102 4.441 3.982 8.974 1.00 32.05 O ATOM 1009 CB TYR A 102 3.157 1.148 9.290 1.00 29.49 C ATOM 1010 CG TYR A 102 2.002 1.111 8.337 1.00 30.93 C ATOM 1011 CD1 TYR A 102 1.766 0.016 7.521 1.00 30.96 C ATOM 1012 CD2 TYR A 102 1.250 2.250 8.123 1.00 31.07 C ATOM 1013 CE1 TYR A 102 0.804 0.058 6.520 1.00 31.55 C ATOM 1014 CE2 TYR A 102 0.293 2.300 7.138 1.00 31.11 C ATOM 1015 CZ TYR A 102 0.044 1.208 6.348 1.00 30.52 C ATOM 1016 OH TYR A 102 -0.923 1.321 5.367 1.00 32.23 O ATOM 1017 HH TYR A 102 -0.670 2.041 4.737 1.00 0.00 H ATOM 1018 H TYR A 102 5.582 1.607 10.416 1.00 0.00 H ATOM 1019 N ASP A 103 4.338 3.254 6.817 1.00 32.07 N ATOM 1020 CA ASP A 103 4.227 4.573 6.157 1.00 33.47 C ATOM 1021 C ASP A 103 2.767 5.072 6.299 1.00 34.40 C ATOM 1022 O ASP A 103 1.930 4.787 5.413 1.00 33.46 O ATOM 1023 CB ASP A 103 4.640 4.462 4.697 1.00 36.51 C ATOM 1024 CG ASP A 103 4.781 5.803 4.024 1.00 40.34 C ATOM 1025 OD1 ASP A 103 4.427 6.787 4.658 1.00 40.46 O ATOM 1026 OD2 ASP A 103 5.242 5.840 2.870 1.00 46.02 O ATOM 1027 H ASP A 103 4.366 2.414 6.204 1.00 0.00 H ATOM 1028 N LEU A 104 2.481 5.805 7.363 1.00 32.14 N ATOM 1029 CA LEU A 104 1.146 6.407 7.523 1.00 33.57 C ATOM 1030 C LEU A 104 1.118 7.745 6.784 1.00 34.67 C ATOM 1031 O LEU A 104 1.343 8.783 7.433 1.00 34.51 O ATOM 1032 CB LEU A 104 0.803 6.590 8.987 1.00 33.42 C ATOM 1033 CG LEU A 104 -0.701 6.628 9.199 1.00 38.14 C ATOM 1034 CD1 LEU A 104 -1.108 5.782 10.366 1.00 43.18 C ATOM 1035 CD2 LEU A 104 -1.219 8.002 9.308 1.00 36.66 C ATOM 1036 H LEU A 104 3.206 5.958 8.093 1.00 0.00 H ATOM 1037 N PHE A 105 0.853 7.710 5.481 1.00 35.68 N ATOM 1038 CA PHE A 105 0.791 8.914 4.620 1.00 37.76 C ATOM 1039 C PHE A 105 -0.680 9.334 4.448 1.00 36.98 C ATOM 1040 O PHE A 105 -1.616 8.482 4.364 1.00 34.85 O ATOM 1041 CB PHE A 105 1.509 8.666 3.295 1.00 39.49 C ATOM 1042 CG PHE A 105 0.919 7.595 2.429 1.00 41.18 C ATOM 1043 CD1 PHE A 105 -0.015 7.914 1.456 1.00 44.93 C ATOM 1044 CD2 PHE A 105 1.300 6.280 2.575 1.00 42.13 C ATOM 1045 CE1 PHE A 105 -0.578 6.931 0.666 1.00 45.61 C ATOM 1046 CE2 PHE A 105 0.744 5.295 1.785 1.00 43.57 C ATOM 1047 CZ PHE A 105 -0.171 5.624 0.815 1.00 46.49 C ATOM 1048 H PHE A 105 0.679 6.784 5.041 1.00 0.00 H ATOM 1049 N LEU A 106 -0.872 10.624 4.290 1.00 37.00 N ATOM 1050 CA LEU A 106 -2.205 11.257 4.117 1.00 38.71 C ATOM 1051 C LEU A 106 -2.429 11.607 2.641 1.00 41.12 C ATOM 1052 O LEU A 106 -1.442 11.698 1.918 1.00 42.67 O ATOM 1053 CB LEU A 106 -2.237 12.512 4.982 1.00 38.92 C ATOM 1054 CG LEU A 106 -2.005 12.285 6.469 1.00 38.38 C ATOM 1055 CD1 LEU A 106 -2.196 13.590 7.226 1.00 40.36 C ATOM 1056 CD2 LEU A 106 -2.885 11.188 7.025 1.00 38.64 C ATOM 1057 H LEU A 106 -0.036 11.243 4.286 1.00 0.00 H ATOM 1058 N ASN A 107 -3.682 11.899 2.241 1.00 41.93 N ATOM 1059 CA ASN A 107 -3.998 12.372 0.873 1.00 45.12 C ATOM 1060 C ASN A 107 -3.857 13.911 0.871 1.00 48.68 C ATOM 1061 O ASN A 107 -4.580 14.586 1.632 1.00 48.35 O ATOM 1062 CB ASN A 107 -5.369 11.880 0.375 1.00 45.07 C ATOM 1063 CG ASN A 107 -6.526 12.220 1.300 1.00 44.68 C ATOM 1064 OD1 ASN A 107 -6.433 11.995 2.515 1.00 42.53 O ATOM 1065 ND2 ASN A 107 -7.621 12.772 0.734 1.00 46.39 N ATOM 1066 HD22 ASN A 107 -7.647 12.940 -0.292 1.00 0.00 H ATOM 1067 HD21 ASN A 107 -8.438 13.029 1.324 1.00 0.00 H ATOM 1068 H ASN A 107 -4.461 11.788 2.922 1.00 0.00 H ATOM 1069 N LEU A 108 -2.974 14.461 0.061 1.00 53.99 N ATOM 1070 CA LEU A 108 -2.820 15.937 0.006 1.00 60.76 C ATOM 1071 C LEU A 108 -3.519 16.483 -1.239 1.00 64.71 C ATOM 1072 O LEU A 108 -4.072 15.675 -2.024 1.00 62.25 O ATOM 1073 CB LEU A 108 -1.332 16.320 0.067 1.00 64.97 C ATOM 1074 CG LEU A 108 -0.534 15.721 1.246 1.00 64.55 C ATOM 1075 CD1 LEU A 108 0.862 16.320 1.312 1.00 66.54 C ATOM 1076 CD2 LEU A 108 -1.243 15.917 2.584 1.00 62.88 C ATOM 1077 H LEU A 108 -2.381 13.857 -0.544 1.00 0.00 H ATOM 1078 N GLU A 109 -3.651 17.811 -1.265 1.00 68.56 N ATOM 1079 CA GLU A 109 -4.085 18.660 -2.403 1.00 76.20 C ATOM 1080 C GLU A 109 -5.239 18.022 -3.181 1.00 73.97 C ATOM 1081 O GLU A 109 -5.145 17.969 -4.418 1.00 77.35 O ATOM 1082 CB GLU A 109 -2.890 18.949 -3.315 1.00 83.04 C ATOM 1083 CG GLU A 109 -1.912 19.951 -2.723 1.00 85.90 C ATOM 1084 CD GLU A 109 -0.930 20.514 -3.732 1.00 92.44 C ATOM 1085 OE1 GLU A 109 -0.306 19.711 -4.457 1.00 99.66 O ATOM 1086 OE2 GLU A 109 -0.808 21.745 -3.810 1.00 94.99 O ATOM 1087 H GLU A 109 -3.422 18.311 -0.382 1.00 0.00 H ATOM 1088 N GLY A 110 -6.331 17.677 -2.501 1.00 70.13 N ATOM 1089 CA GLY A 110 -7.597 17.277 -3.156 1.00 71.75 C ATOM 1090 C GLY A 110 -7.523 15.899 -3.831 1.00 68.35 C ATOM 1091 O GLY A 110 -8.429 15.579 -4.628 1.00 71.77 O ATOM 1092 H GLY A 110 -6.293 17.689 -1.462 1.00 0.00 H ATOM 1093 N ASN A 111 -6.507 15.096 -3.548 1.00 64.65 N ATOM 1094 CA ASN A 111 -6.470 13.674 -4.015 1.00 62.37 C ATOM 1095 C ASN A 111 -7.561 12.877 -3.309 1.00 59.13 C ATOM 1096 O ASN A 111 -7.901 13.189 -2.172 1.00 55.75 O ATOM 1097 CB ASN A 111 -5.123 12.999 -3.742 1.00 61.34 C ATOM 1098 CG ASN A 111 -3.999 13.599 -4.556 1.00 63.40 C ATOM 1099 OD1 ASN A 111 -4.206 14.035 -5.682 1.00 65.68 O ATOM 1100 ND2 ASN A 111 -2.807 13.613 -3.989 1.00 63.29 N ATOM 1101 HD22 ASN A 111 -2.683 13.230 -3.030 1.00 0.00 H ATOM 1102 HD21 ASN A 111 -1.992 14.007 -4.501 1.00 0.00 H ATOM 1103 H ASN A 111 -5.713 15.464 -2.986 1.00 0.00 H ATOM 1104 N PRO A 112 -8.054 11.755 -3.897 1.00 58.79 N ATOM 1105 CA PRO A 112 -9.044 10.921 -3.229 1.00 57.21 C ATOM 1106 C PRO A 112 -8.530 10.391 -1.894 1.00 53.64 C ATOM 1107 O PRO A 112 -7.330 10.411 -1.617 1.00 51.72 O ATOM 1108 CB PRO A 112 -9.277 9.739 -4.189 1.00 59.61 C ATOM 1109 CG PRO A 112 -8.765 10.231 -5.539 1.00 62.99 C ATOM 1110 CD PRO A 112 -7.690 11.248 -5.224 1.00 61.06 C ATOM 1111 N PRO A 113 -9.426 9.856 -1.045 1.00 52.23 N ATOM 1112 CA PRO A 113 -9.020 9.168 0.166 1.00 48.46 C ATOM 1113 C PRO A 113 -7.952 8.082 -0.095 1.00 45.93 C ATOM 1114 O PRO A 113 -7.875 7.543 -1.188 1.00 46.29 O ATOM 1115 CB PRO A 113 -10.322 8.512 0.652 1.00 49.96 C ATOM 1116 CG PRO A 113 -11.403 9.434 0.138 1.00 53.57 C ATOM 1117 CD PRO A 113 -10.886 9.944 -1.194 1.00 55.79 C ATOM 1118 N VAL A 114 -7.119 7.836 0.903 1.00 42.78 N ATOM 1119 CA VAL A 114 -6.109 6.736 0.898 1.00 41.24 C ATOM 1120 C VAL A 114 -6.773 5.503 1.458 1.00 39.24 C ATOM 1121 O VAL A 114 -7.387 5.611 2.523 1.00 37.69 O ATOM 1122 CB VAL A 114 -4.882 7.096 1.751 1.00 40.68 C ATOM 1123 CG1 VAL A 114 -3.967 5.912 1.948 1.00 41.07 C ATOM 1124 CG2 VAL A 114 -4.140 8.281 1.189 1.00 42.76 C ATOM 1125 H VAL A 114 -7.171 8.447 1.743 1.00 0.00 H ATOM 1126 N ASN A 115 -6.487 4.352 0.861 1.00 39.05 N ATOM 1127 CA ASN A 115 -7.024 3.049 1.323 1.00 37.94 C ATOM 1128 C ASN A 115 -5.992 1.998 0.936 1.00 36.48 C ATOM 1129 O ASN A 115 -6.060 1.552 -0.205 1.00 37.37 O ATOM 1130 CB ASN A 115 -8.426 2.805 0.750 1.00 40.35 C ATOM 1131 CG ASN A 115 -9.168 1.670 1.409 1.00 40.62 C ATOM 1132 OD1 ASN A 115 -8.685 1.056 2.365 1.00 41.05 O ATOM 1133 ND2 ASN A 115 -10.263 1.274 0.798 1.00 44.25 N ATOM 1134 HD22 ASN A 115 -10.637 1.820 -0.004 1.00 0.00 H ATOM 1135 HD21 ASN A 115 -10.755 0.415 1.117 1.00 0.00 H ATOM 1136 H ASN A 115 -5.858 4.365 0.033 1.00 0.00 H ATOM 1137 N HIS A 116 -4.951 1.852 1.766 1.00 34.94 N ATOM 1138 CA HIS A 116 -3.751 1.013 1.470 1.00 35.85 C ATOM 1139 C HIS A 116 -3.741 -0.216 2.344 1.00 33.70 C ATOM 1140 O HIS A 116 -4.093 -0.137 3.552 1.00 33.27 O ATOM 1141 CB HIS A 116 -2.384 1.771 1.584 1.00 35.58 C ATOM 1142 CG HIS A 116 -2.095 2.563 0.366 1.00 39.86 C ATOM 1143 ND1 HIS A 116 -1.168 2.153 -0.557 1.00 41.12 N ATOM 1144 CD2 HIS A 116 -2.765 3.655 -0.178 1.00 41.07 C ATOM 1145 CE1 HIS A 116 -1.131 3.027 -1.570 1.00 45.65 C ATOM 1146 NE2 HIS A 116 -2.148 3.993 -1.358 1.00 43.79 N ATOM 1147 H HIS A 116 -4.980 2.355 2.676 1.00 0.00 H ATOM 1148 N LEU A 117 -3.152 -1.249 1.794 1.00 34.96 N ATOM 1149 CA LEU A 117 -2.990 -2.539 2.452 1.00 34.46 C ATOM 1150 C LEU A 117 -1.573 -3.024 2.207 1.00 33.50 C ATOM 1151 O LEU A 117 -1.100 -3.000 1.045 1.00 34.59 O ATOM 1152 CB LEU A 117 -4.019 -3.521 1.888 1.00 37.72 C ATOM 1153 CG LEU A 117 -4.194 -4.783 2.725 1.00 37.36 C ATOM 1154 CD1 LEU A 117 -4.920 -4.451 4.032 1.00 38.61 C ATOM 1155 CD2 LEU A 117 -4.945 -5.828 1.962 1.00 39.67 C ATOM 1156 H LEU A 117 -2.778 -1.142 0.830 1.00 0.00 H ATOM 1157 N ARG A 118 -0.973 -3.552 3.233 1.00 32.49 N ATOM 1158 CA ARG A 118 0.376 -4.160 3.127 1.00 34.26 C ATOM 1159 C ARG A 118 0.278 -5.608 3.635 1.00 33.17 C ATOM 1160 O ARG A 118 -0.164 -5.789 4.782 1.00 31.98 O ATOM 1161 CB ARG A 118 1.308 -3.201 3.868 1.00 34.97 C ATOM 1162 CG ARG A 118 2.562 -3.832 4.418 1.00 36.92 C ATOM 1163 CD ARG A 118 3.358 -2.751 5.112 1.00 36.40 C ATOM 1164 NE ARG A 118 4.530 -3.379 5.625 1.00 36.47 N ATOM 1165 CZ ARG A 118 5.509 -2.765 6.241 1.00 36.41 C ATOM 1166 NH1 ARG A 118 5.479 -1.456 6.418 1.00 35.02 N ATOM 1167 NH2 ARG A 118 6.514 -3.475 6.682 1.00 37.50 N ATOM 1168 HE ARG A 118 4.615 -4.408 5.500 1.00 0.00 H ATOM 1169 HH12 ARG A 118 6.262 -0.980 6.909 1.00 0.00 H ATOM 1170 HH11 ARG A 118 4.672 -0.902 6.067 1.00 0.00 H ATOM 1171 HH22 ARG A 118 7.303 -3.010 7.174 1.00 0.00 H ATOM 1172 HH21 ARG A 118 6.525 -4.505 6.541 1.00 0.00 H ATOM 1173 H ARG A 118 -1.453 -3.548 4.155 1.00 0.00 H ATOM 1174 N CYS A 119 0.565 -6.581 2.788 1.00 34.64 N ATOM 1175 CA CYS A 119 0.432 -8.023 3.125 1.00 37.20 C ATOM 1176 C CYS A 119 1.818 -8.551 3.526 1.00 37.72 C ATOM 1177 O CYS A 119 2.750 -8.391 2.711 1.00 40.98 O ATOM 1178 CB CYS A 119 -0.175 -8.773 1.950 1.00 40.82 C ATOM 1179 SG CYS A 119 -1.844 -8.175 1.521 1.00 48.15 S ATOM 1180 H CYS A 119 0.901 -6.325 1.838 1.00 0.00 H ATOM 1181 N GLU A 120 1.941 -9.068 4.748 1.00 34.84 N ATOM 1182 CA GLU A 120 3.200 -9.560 5.378 1.00 36.01 C ATOM 1183 C GLU A 120 3.063 -11.070 5.617 1.00 37.90 C ATOM 1184 O GLU A 120 2.079 -11.478 6.320 1.00 37.55 O ATOM 1185 CB GLU A 120 3.426 -8.864 6.710 1.00 35.57 C ATOM 1186 CG GLU A 120 3.793 -7.395 6.568 1.00 36.57 C ATOM 1187 CD GLU A 120 5.119 -7.098 5.863 1.00 38.67 C ATOM 1188 OE1 GLU A 120 5.958 -7.992 5.751 1.00 36.61 O ATOM 1189 OE2 GLU A 120 5.321 -5.930 5.444 1.00 39.96 O ATOM 1190 H GLU A 120 1.074 -9.135 5.318 1.00 0.00 H ATOM 1191 N LYS A 121 3.943 -11.871 5.033 1.00 37.13 N ATOM 1192 CA LYS A 121 3.936 -13.341 5.237 1.00 40.29 C ATOM 1193 C LYS A 121 5.011 -13.637 6.284 1.00 41.14 C ATOM 1194 O LYS A 121 6.164 -13.149 6.108 1.00 41.18 O ATOM 1195 CB LYS A 121 4.064 -14.041 3.880 1.00 43.67 C ATOM 1196 CG LYS A 121 3.987 -15.570 3.929 1.00 47.47 C ATOM 1197 CD LYS A 121 4.440 -16.219 2.648 1.00 52.61 C ATOM 1198 CE LYS A 121 3.762 -15.604 1.441 1.00 56.32 C ATOM 1199 NZ LYS A 121 3.755 -16.547 0.298 1.00 63.10 N ATOM 1200 HZ1 LYS A 121 4.734 -16.789 0.044 1.00 0.00 H ATOM 1201 HZ2 LYS A 121 3.241 -17.411 0.566 1.00 0.00 H ATOM 1202 HZ3 LYS A 121 3.285 -16.101 -0.515 1.00 0.00 H ATOM 1203 H LYS A 121 4.664 -11.455 4.410 1.00 0.00 H ATOM 1204 N LEU A 122 4.594 -14.171 7.433 1.00 38.18 N ATOM 1205 CA LEU A 122 5.478 -14.561 8.542 1.00 37.39 C ATOM 1206 C LEU A 122 5.754 -16.070 8.425 1.00 38.67 C ATOM 1207 O LEU A 122 4.797 -16.836 8.205 1.00 38.06 O ATOM 1208 CB LEU A 122 4.776 -14.235 9.850 1.00 37.57 C ATOM 1209 CG LEU A 122 4.430 -12.774 10.098 1.00 38.16 C ATOM 1210 CD1 LEU A 122 3.825 -12.630 11.476 1.00 38.55 C ATOM 1211 CD2 LEU A 122 5.687 -11.903 9.975 1.00 38.73 C ATOM 1212 H LEU A 122 3.572 -14.322 7.553 1.00 0.00 H ATOM 1213 N THR A 123 7.024 -16.458 8.413 1.00 38.45 N ATOM 1214 CA THR A 123 7.479 -17.862 8.389 1.00 41.08 C ATOM 1215 C THR A 123 8.025 -18.181 9.779 1.00 39.56 C ATOM 1216 O THR A 123 9.038 -17.563 10.186 1.00 38.12 O ATOM 1217 CB THR A 123 8.488 -18.092 7.252 1.00 44.34 C ATOM 1218 OG1 THR A 123 7.804 -17.612 6.097 1.00 46.54 O ATOM 1219 CG2 THR A 123 8.907 -19.539 7.094 1.00 46.49 C ATOM 1220 HG1 THR A 123 7.585 -16.654 6.219 1.00 0.00 H ATOM 1221 H THR A 123 7.753 -15.717 8.421 1.00 0.00 H ATOM 1222 N PHE A 124 7.349 -19.071 10.491 1.00 38.42 N ATOM 1223 CA PHE A 124 7.814 -19.616 11.784 1.00 38.36 C ATOM 1224 C PHE A 124 8.483 -20.952 11.505 1.00 41.35 C ATOM 1225 O PHE A 124 7.795 -21.881 11.061 1.00 40.18 O ATOM 1226 CB PHE A 124 6.682 -19.683 12.804 1.00 36.66 C ATOM 1227 CG PHE A 124 6.174 -18.332 13.257 1.00 35.16 C ATOM 1228 CD1 PHE A 124 6.746 -17.693 14.339 1.00 34.58 C ATOM 1229 CD2 PHE A 124 5.138 -17.709 12.597 1.00 33.51 C ATOM 1230 CE1 PHE A 124 6.315 -16.445 14.745 1.00 33.73 C ATOM 1231 CE2 PHE A 124 4.682 -16.463 13.008 1.00 32.93 C ATOM 1232 CZ PHE A 124 5.255 -15.841 14.099 1.00 33.30 C ATOM 1233 H PHE A 124 6.438 -19.406 10.118 1.00 0.00 H ATOM 1234 N ASN A 125 9.817 -21.005 11.662 1.00 42.26 N ATOM 1235 CA ASN A 125 10.599 -22.258 11.601 1.00 44.67 C ATOM 1236 C ASN A 125 10.531 -22.951 12.960 1.00 42.51 C ATOM 1237 O ASN A 125 10.771 -22.303 13.991 1.00 40.21 O ATOM 1238 CB ASN A 125 12.052 -22.015 11.173 1.00 50.66 C ATOM 1239 CG ASN A 125 12.116 -21.389 9.804 1.00 54.16 C ATOM 1240 OD1 ASN A 125 11.450 -21.864 8.883 1.00 63.08 O ATOM 1241 ND2 ASN A 125 12.802 -20.272 9.685 1.00 55.80 N ATOM 1242 HD22 ASN A 125 13.350 -19.910 10.491 1.00 0.00 H ATOM 1243 HD21 ASN A 125 12.796 -19.752 8.785 1.00 0.00 H ATOM 1244 H ASN A 125 10.327 -20.115 11.836 1.00 0.00 H ATOM 1245 N ASN A 126 10.180 -24.236 12.951 1.00 42.62 N ATOM 1246 CA ASN A 126 10.275 -25.088 14.146 1.00 44.48 C ATOM 1247 C ASN A 126 9.565 -24.431 15.330 1.00 42.15 C ATOM 1248 O ASN A 126 10.056 -24.443 16.440 1.00 44.15 O ATOM 1249 CB ASN A 126 11.763 -25.441 14.389 1.00 47.15 C ATOM 1250 CG ASN A 126 12.332 -26.166 13.190 1.00 51.17 C ATOM 1251 OD1 ASN A 126 11.651 -27.034 12.600 1.00 54.45 O ATOM 1252 ND2 ASN A 126 13.583 -25.871 12.845 1.00 55.01 N ATOM 1253 HD22 ASN A 126 14.108 -25.141 13.367 1.00 0.00 H ATOM 1254 HD21 ASN A 126 14.036 -26.371 12.053 1.00 0.00 H ATOM 1255 H ASN A 126 9.826 -24.652 12.066 1.00 0.00 H ATOM 1256 N PRO A 127 8.320 -23.969 15.201 1.00 40.62 N ATOM 1257 CA PRO A 127 7.587 -23.491 16.378 1.00 40.50 C ATOM 1258 C PRO A 127 7.468 -24.599 17.433 1.00 41.52 C ATOM 1259 O PRO A 127 7.513 -25.787 17.090 1.00 44.00 O ATOM 1260 CB PRO A 127 6.207 -23.030 15.808 1.00 39.16 C ATOM 1261 CG PRO A 127 6.111 -23.738 14.458 1.00 40.35 C ATOM 1262 CD PRO A 127 7.548 -23.836 13.953 1.00 40.81 C ATOM 1263 N THR A 128 7.394 -24.231 18.703 1.00 41.46 N ATOM 1264 CA THR A 128 7.047 -25.197 19.791 1.00 43.61 C ATOM 1265 C THR A 128 5.696 -25.818 19.438 1.00 43.79 C ATOM 1266 O THR A 128 4.947 -25.208 18.612 1.00 39.74 O ATOM 1267 CB THR A 128 6.889 -24.519 21.150 1.00 44.90 C ATOM 1268 OG1 THR A 128 5.721 -23.697 21.036 1.00 42.88 O ATOM 1269 CG2 THR A 128 8.090 -23.685 21.549 1.00 45.46 C ATOM 1270 HG1 THR A 128 5.565 -23.227 21.893 1.00 0.00 H ATOM 1271 H THR A 128 7.583 -23.239 18.952 1.00 0.00 H ATOM 1272 N THR A 129 5.348 -26.948 20.038 1.00 46.79 N ATOM 1273 CA THR A 129 4.121 -27.671 19.654 1.00 49.74 C ATOM 1274 C THR A 129 2.905 -26.764 19.886 1.00 48.99 C ATOM 1275 O THR A 129 2.033 -26.711 19.005 1.00 52.14 O ATOM 1276 CB THR A 129 3.953 -28.987 20.404 1.00 52.69 C ATOM 1277 OG1 THR A 129 5.087 -29.789 20.095 1.00 56.99 O ATOM 1278 CG2 THR A 129 2.674 -29.687 20.003 1.00 53.80 C ATOM 1279 HG1 THR A 129 5.014 -30.657 20.566 1.00 0.00 H ATOM 1280 H THR A 129 5.951 -27.332 20.793 1.00 0.00 H ATOM 1281 N GLU A 130 2.846 -26.106 21.036 1.00 49.57 N ATOM 1282 CA GLU A 130 1.733 -25.225 21.424 1.00 49.16 C ATOM 1283 C GLU A 130 1.653 -24.034 20.461 1.00 47.24 C ATOM 1284 O GLU A 130 0.550 -23.729 19.965 1.00 44.76 O ATOM 1285 CB GLU A 130 1.891 -24.821 22.888 1.00 53.23 C ATOM 1286 CG GLU A 130 1.389 -25.907 23.850 1.00 61.01 C ATOM 1287 CD GLU A 130 -0.085 -26.329 23.714 1.00 64.51 C ATOM 1288 OE1 GLU A 130 -0.958 -25.441 23.693 1.00 69.26 O ATOM 1289 OE2 GLU A 130 -0.359 -27.555 23.639 1.00 69.42 O ATOM 1290 H GLU A 130 3.635 -26.220 21.704 1.00 0.00 H ATOM 1291 N PHE A 131 2.759 -23.362 20.157 1.00 43.15 N ATOM 1292 CA PHE A 131 2.670 -22.180 19.288 1.00 39.82 C ATOM 1293 C PHE A 131 2.295 -22.624 17.872 1.00 38.54 C ATOM 1294 O PHE A 131 1.518 -21.941 17.242 1.00 37.49 O ATOM 1295 CB PHE A 131 3.930 -21.341 19.334 1.00 39.84 C ATOM 1296 CG PHE A 131 3.776 -20.022 18.648 1.00 36.88 C ATOM 1297 CD1 PHE A 131 2.884 -19.094 19.112 1.00 36.80 C ATOM 1298 CD2 PHE A 131 4.536 -19.714 17.541 1.00 37.30 C ATOM 1299 CE1 PHE A 131 2.713 -17.891 18.457 1.00 36.09 C ATOM 1300 CE2 PHE A 131 4.399 -18.496 16.910 1.00 35.35 C ATOM 1301 CZ PHE A 131 3.478 -17.596 17.354 1.00 35.28 C ATOM 1302 H PHE A 131 3.679 -23.670 20.531 1.00 0.00 H ATOM 1303 N ARG A 132 2.781 -23.767 17.426 1.00 39.78 N ATOM 1304 CA ARG A 132 2.444 -24.322 16.096 1.00 41.69 C ATOM 1305 C ARG A 132 0.910 -24.412 16.024 1.00 42.09 C ATOM 1306 O ARG A 132 0.325 -23.971 14.994 1.00 40.86 O ATOM 1307 CB ARG A 132 3.101 -25.701 15.917 1.00 44.21 C ATOM 1308 CG ARG A 132 2.813 -26.371 14.579 1.00 46.96 C ATOM 1309 CD ARG A 132 3.078 -27.886 14.614 1.00 50.76 C ATOM 1310 NE ARG A 132 4.434 -28.109 15.065 1.00 54.01 N ATOM 1311 CZ ARG A 132 4.824 -28.880 16.067 1.00 54.52 C ATOM 1312 NH1 ARG A 132 6.103 -28.898 16.370 1.00 56.81 N ATOM 1313 NH2 ARG A 132 3.987 -29.680 16.712 1.00 57.54 N ATOM 1314 HE ARG A 132 5.184 -27.609 14.545 1.00 0.00 H ATOM 1315 HH12 ARG A 132 6.444 -29.493 17.152 1.00 0.00 H ATOM 1316 HH11 ARG A 132 6.774 -28.317 15.828 1.00 0.00 H ATOM 1317 HH22 ARG A 132 4.332 -30.271 17.495 1.00 0.00 H ATOM 1318 HH21 ARG A 132 2.985 -29.717 16.435 1.00 0.00 H ATOM 1319 H ARG A 132 3.430 -24.302 18.037 1.00 0.00 H ATOM 1320 N TYR A 133 0.304 -24.929 17.116 1.00 44.93 N ATOM 1321 CA TYR A 133 -1.154 -25.169 17.144 1.00 47.81 C ATOM 1322 C TYR A 133 -1.867 -23.830 17.009 1.00 45.08 C ATOM 1323 O TYR A 133 -2.769 -23.778 16.185 1.00 47.38 O ATOM 1324 CB TYR A 133 -1.663 -25.891 18.385 1.00 52.25 C ATOM 1325 CG TYR A 133 -3.097 -26.328 18.184 1.00 56.71 C ATOM 1326 CD1 TYR A 133 -3.451 -27.050 17.043 1.00 61.52 C ATOM 1327 CD2 TYR A 133 -4.116 -25.956 19.052 1.00 60.08 C ATOM 1328 CE1 TYR A 133 -4.759 -27.490 16.823 1.00 65.80 C ATOM 1329 CE2 TYR A 133 -5.429 -26.386 18.844 1.00 65.12 C ATOM 1330 CZ TYR A 133 -5.757 -27.156 17.723 1.00 66.80 C ATOM 1331 OH TYR A 133 -7.064 -27.527 17.458 1.00 70.97 O ATOM 1332 HH TYR A 133 -7.091 -28.065 16.627 1.00 0.00 H ATOM 1333 H TYR A 133 0.875 -25.163 17.953 1.00 0.00 H ATOM 1334 N LYS A 134 -1.413 -22.804 17.746 1.00 43.01 N ATOM 1335 CA LYS A 134 -1.990 -21.415 17.690 1.00 43.58 C ATOM 1336 C LYS A 134 -1.927 -20.869 16.253 1.00 41.01 C ATOM 1337 O LYS A 134 -2.947 -20.396 15.738 1.00 38.53 O ATOM 1338 CB LYS A 134 -1.270 -20.489 18.664 1.00 42.01 C ATOM 1339 CG LYS A 134 -1.581 -20.761 20.122 1.00 45.53 C ATOM 1340 CD LYS A 134 -1.001 -19.759 21.049 1.00 46.72 C ATOM 1341 CE LYS A 134 -1.628 -19.841 22.415 1.00 51.66 C ATOM 1342 NZ LYS A 134 -1.224 -21.073 23.081 1.00 56.66 N ATOM 1343 HZ1 LYS A 134 -1.532 -21.889 22.515 1.00 0.00 H ATOM 1344 HZ2 LYS A 134 -0.189 -21.089 23.179 1.00 0.00 H ATOM 1345 HZ3 LYS A 134 -1.664 -21.117 24.022 1.00 0.00 H ATOM 1346 H LYS A 134 -0.617 -22.979 18.392 1.00 0.00 H ATOM 1347 N LEU A 135 -0.764 -20.978 15.618 1.00 38.69 N ATOM 1348 CA LEU A 135 -0.585 -20.521 14.221 1.00 36.70 C ATOM 1349 C LEU A 135 -1.596 -21.251 13.323 1.00 38.26 C ATOM 1350 O LEU A 135 -2.213 -20.613 12.492 1.00 38.68 O ATOM 1351 CB LEU A 135 0.858 -20.783 13.805 1.00 35.55 C ATOM 1352 CG LEU A 135 1.893 -19.963 14.573 1.00 33.02 C ATOM 1353 CD1 LEU A 135 3.286 -20.488 14.309 1.00 33.80 C ATOM 1354 CD2 LEU A 135 1.804 -18.484 14.205 1.00 31.26 C ATOM 1355 H LEU A 135 0.046 -21.397 16.118 1.00 0.00 H ATOM 1356 N LEU A 136 -1.761 -22.558 13.491 1.00 40.82 N ATOM 1357 CA LEU A 136 -2.675 -23.333 12.613 1.00 43.75 C ATOM 1358 C LEU A 136 -4.167 -22.956 12.900 1.00 46.11 C ATOM 1359 O LEU A 136 -4.982 -22.910 11.925 1.00 49.38 O ATOM 1360 CB LEU A 136 -2.421 -24.829 12.807 1.00 45.15 C ATOM 1361 CG LEU A 136 -1.048 -25.314 12.348 1.00 44.49 C ATOM 1362 CD1 LEU A 136 -0.868 -26.785 12.619 1.00 47.36 C ATOM 1363 CD2 LEU A 136 -0.825 -25.012 10.881 1.00 45.13 C ATOM 1364 H LEU A 136 -1.242 -23.046 14.249 1.00 0.00 H ATOM 1365 N ARG A 137 -4.529 -22.852 14.180 1.00 46.89 N ATOM 1366 CA ARG A 137 -5.893 -22.394 14.625 1.00 48.39 C ATOM 1367 C ARG A 137 -6.214 -21.034 13.972 1.00 47.26 C ATOM 1368 O ARG A 137 -7.390 -20.769 13.729 1.00 47.13 O ATOM 1369 CB ARG A 137 -5.963 -22.178 16.142 1.00 51.20 C ATOM 1370 CG ARG A 137 -5.974 -23.430 16.998 1.00 56.49 C ATOM 1371 CD ARG A 137 -6.584 -23.102 18.351 1.00 61.55 C ATOM 1372 NE ARG A 137 -8.031 -22.929 18.220 1.00 68.36 N ATOM 1373 CZ ARG A 137 -8.894 -22.873 19.234 1.00 72.64 C ATOM 1374 NH1 ARG A 137 -8.462 -22.899 20.484 1.00 76.24 N ATOM 1375 NH2 ARG A 137 -10.186 -22.770 18.993 1.00 74.88 N ATOM 1376 HE ARG A 137 -8.417 -22.843 17.258 1.00 0.00 H ATOM 1377 HH12 ARG A 137 -9.142 -22.855 21.270 1.00 0.00 H ATOM 1378 HH11 ARG A 137 -7.443 -22.964 20.681 1.00 0.00 H ATOM 1379 HH22 ARG A 137 -10.861 -22.726 19.783 1.00 0.00 H ATOM 1380 HH21 ARG A 137 -10.531 -22.733 18.013 1.00 0.00 H ATOM 1381 H ARG A 137 -3.831 -23.101 14.910 1.00 0.00 H ATOM 1382 N ALA A 138 -5.201 -20.196 13.783 1.00 41.81 N ATOM 1383 CA ALA A 138 -5.354 -18.837 13.201 1.00 41.20 C ATOM 1384 C ALA A 138 -5.509 -18.927 11.681 1.00 41.93 C ATOM 1385 O ALA A 138 -5.697 -17.883 11.079 1.00 43.40 O ATOM 1386 CB ALA A 138 -4.197 -17.988 13.554 1.00 38.64 C ATOM 1387 H ALA A 138 -4.248 -20.508 14.058 1.00 0.00 H ATOM 1388 N GLY A 139 -5.363 -20.113 11.091 1.00 41.58 N ATOM 1389 CA GLY A 139 -5.456 -20.290 9.625 1.00 44.55 C ATOM 1390 C GLY A 139 -4.071 -20.334 8.900 1.00 44.84 C ATOM 1391 O GLY A 139 -3.998 -20.180 7.665 1.00 47.99 O ATOM 1392 H GLY A 139 -5.176 -20.947 11.684 1.00 0.00 H ATOM 1393 N GLY A 140 -3.019 -20.475 9.761 1.00 46.08 N ATOM 1394 CA GLY A 140 -1.649 -20.833 9.323 1.00 43.93 C ATOM 1395 C GLY A 140 -1.594 -22.139 8.562 1.00 46.18 C ATOM 1396 O GLY A 140 -2.427 -23.055 8.874 1.00 46.61 O ATOM 1397 H GLY A 140 -3.188 -20.323 10.776 1.00 0.00 H ATOM 1398 N VAL A 141 -0.580 -22.272 7.691 1.00 46.23 N ATOM 1399 CA VAL A 141 -0.341 -23.441 6.815 1.00 51.02 C ATOM 1400 C VAL A 141 1.049 -24.035 7.104 1.00 52.66 C ATOM 1401 O VAL A 141 2.014 -23.265 7.290 1.00 47.00 O ATOM 1402 CB VAL A 141 -0.527 -23.064 5.337 1.00 52.53 C ATOM 1403 CG1 VAL A 141 0.008 -24.125 4.387 1.00 55.32 C ATOM 1404 CG2 VAL A 141 -2.007 -22.834 5.057 1.00 55.16 C ATOM 1405 H VAL A 141 0.096 -21.485 7.626 1.00 0.00 H ATOM 1406 N MET A 142 1.112 -25.356 7.205 1.00 55.71 N ATOM 1407 CA MET A 142 2.366 -26.153 7.213 1.00 61.49 C ATOM 1408 C MET A 142 2.968 -26.106 5.816 1.00 64.43 C ATOM 1409 O MET A 142 2.241 -26.446 4.885 1.00 66.12 O ATOM 1410 CB MET A 142 2.073 -27.616 7.554 1.00 67.61 C ATOM 1411 CG MET A 142 1.480 -27.812 8.925 1.00 69.62 C ATOM 1412 SD MET A 142 2.768 -27.889 10.177 1.00 75.11 S ATOM 1413 CE MET A 142 3.294 -29.580 9.987 1.00 71.62 C ATOM 1414 H MET A 142 0.214 -25.874 7.285 1.00 0.00 H ATOM 1415 N VAL A 143 4.243 -25.746 5.680 1.00 66.45 N ATOM 1416 CA VAL A 143 4.978 -25.852 4.383 1.00 75.48 C ATOM 1417 C VAL A 143 6.050 -26.944 4.473 1.00 82.52 C ATOM 1418 O VAL A 143 6.462 -27.405 3.405 1.00 91.42 O ATOM 1419 CB VAL A 143 5.558 -24.502 3.919 1.00 77.47 C ATOM 1420 CG1 VAL A 143 4.454 -23.533 3.507 1.00 76.98 C ATOM 1421 CG2 VAL A 143 6.463 -23.861 4.960 1.00 76.26 C ATOM 1422 H VAL A 143 4.748 -25.376 6.510 1.00 0.00 H ATOM 1423 N MET A 144 6.391 -27.416 5.689 1.00 85.40 N ATOM 1424 CA MET A 144 7.473 -28.413 5.967 1.00 89.98 C ATOM 1425 C MET A 144 8.789 -27.952 5.319 1.00 93.50 C ATOM 1426 O MET A 144 9.567 -27.170 5.887 1.00 90.81 O ATOM 1427 CB MET A 144 7.118 -29.808 5.428 1.00 92.78 C ATOM 1428 H MET A 144 5.856 -27.056 6.505 1.00 0.00 H TER 1429 MET A 144 HETATM 1430 O HOH 1 -10.375 8.409 11.967 1.00 38.99 O HETATM 1431 O HOH 2 16.535 -12.012 20.990 1.00 40.29 O HETATM 1432 O HOH 3 -2.239 6.068 -2.612 1.00 43.66 O HETATM 1433 O HOH 4 -8.337 -8.937 25.772 1.00 52.57 O HETATM 1434 O HOH 5 10.119 -11.502 14.179 1.00 39.23 O HETATM 1435 O HOH 6 -1.482 12.656 -2.113 1.00 48.06 O HETATM 1436 O HOH 7 0.579 2.374 25.994 1.00 39.88 O HETATM 1437 O HOH 8 -10.753 -13.268 17.075 1.00 44.98 O HETATM 1438 O HOH 9 6.568 -5.436 3.307 1.00 44.43 O HETATM 1439 O HOH 10 -13.339 16.994 5.074 1.00 56.36 O HETATM 1440 O HOH 11 -4.995 -10.599 20.812 1.00 32.86 O HETATM 1441 O HOH 12 -2.459 19.210 7.107 1.00 39.51 O HETATM 1442 O HOH 13 -13.413 -13.740 7.950 1.00 53.62 O HETATM 1443 O HOH 14 9.136 -20.541 15.047 1.00 36.14 O HETATM 1444 O HOH 15 7.379 -27.169 14.858 1.00 51.16 O HETATM 1445 O HOH 16 -15.102 26.848 10.558 1.00 48.54 O HETATM 1446 O HOH 17 -8.598 -9.311 4.364 1.00 44.89 O HETATM 1447 O HOH 18 16.460 -18.026 19.360 1.00 28.01 O HETATM 1448 O HOH 19 8.085 -14.971 5.771 1.00 53.92 O HETATM 1449 O HOH 20 -6.834 -0.293 3.739 1.00 44.29 O HETATM 1450 O HOH 21 -6.337 -12.791 22.959 1.00 54.29 O HETATM 1451 O HOH 22 12.074 -15.324 12.890 1.00 32.84 O HETATM 1452 O HOH 23 2.496 -20.873 22.425 1.00 45.19 O HETATM 1453 O HOH 24 -4.003 -11.103 24.626 1.00 51.05 O HETATM 1454 O HOH 25 -9.438 -3.579 20.205 1.00 37.40 O HETATM 1455 O HOH 26 1.551 12.349 4.297 1.00 34.24 O HETATM 1456 O HOH 27 -10.133 5.613 2.646 1.00 42.86 O HETATM 1457 O HOH 28 -5.875 4.324 -1.819 1.00 34.66 O HETATM 1458 O HOH 29 6.520 -9.795 23.229 1.00 48.14 O HETATM 1459 O HOH 30 9.549 -19.991 17.463 1.00 46.06 O HETATM 1460 O HOH 31 -13.739 -5.781 19.936 1.00 41.31 O HETATM 1461 O HOH 32 5.123 -21.699 22.842 1.00 38.48 O HETATM 1462 O HOH 33 7.502 -21.361 19.012 1.00 34.93 O HETATM 1463 O HOH 34 5.397 -7.110 26.134 1.00 60.77 O HETATM 1464 O HOH 35 -1.541 12.508 11.834 1.00 31.03 O HETATM 1465 O HOH 36 1.727 2.483 3.818 1.00 42.10 O HETATM 1466 O HOH 37 1.259 12.130 1.232 1.00 62.94 O HETATM 1467 O HOH 38 9.773 -28.929 14.277 1.00 50.17 O HETATM 1468 O HOH 39 14.356 -14.079 24.013 1.00 56.21 O HETATM 1469 O HOH 40 7.898 10.694 16.732 1.00 48.17 O HETATM 1470 O HOH 41 -7.480 -3.645 23.477 1.00 40.43 O HETATM 1471 O HOH 42 -6.251 4.691 19.979 1.00 41.55 O HETATM 1472 O HOH 43 -8.394 4.372 18.278 1.00 40.98 O HETATM 1473 O HOH 44 -3.493 2.169 24.489 1.00 44.40 O HETATM 1474 O HOH 45 -10.433 13.211 1.512 1.00 40.03 O HETATM 1475 O HOH 46 -9.109 -4.653 1.814 1.00 55.87 O HETATM 1476 O HOH 47 -8.650 -20.415 8.117 1.00 58.02 O HETATM 1477 O HOH 48 4.848 -26.573 23.129 1.00 50.27 O HETATM 1478 O HOH 49 6.564 -1.382 24.983 1.00 56.92 O HETATM 1479 O HOH 50 12.093 -12.476 20.431 1.00 51.03 O HETATM 1480 O HOH 51 9.096 -14.283 8.374 1.00 40.43 O HETATM 1481 O HOH 52 4.133 0.839 4.984 1.00 28.90 O HETATM 1482 O HOH 53 1.921 14.608 5.303 1.00 44.24 O HETATM 1483 O HOH 54 13.644 -18.196 23.219 1.00 42.92 O HETATM 1484 O HOH 55 8.434 -6.000 6.311 1.00 46.95 O HETATM 1485 O HOH 56 -0.368 -18.679 4.762 1.00 50.83 O HETATM 1486 O HOH 57 -1.728 -27.002 7.136 1.00 40.18 O HETATM 1487 O HOH 58 12.723 -16.079 24.453 1.00 62.81 O HETATM 1488 O HOH 59 1.085 -13.986 25.261 1.00 57.76 O HETATM 1489 C1 GKT A 60 3.914 14.926 12.282 1.00 -0.03 C HETATM 1490 C2 GKT A 60 2.904 14.008 11.987 1.00 -0.05 C HETATM 1491 C3 GKT A 60 1.692 14.010 12.655 1.00 -0.05 C HETATM 1492 C4 GKT A 60 1.444 14.932 13.660 1.00 0.05 C HETATM 1493 C5 GKT A 60 2.441 15.853 13.984 1.00 -0.04 C HETATM 1494 C6 GKT A 60 3.643 15.868 13.280 1.00 0.02 C HETATM 1495 I GKT A 60 4.957 17.529 13.566 1.00 -0.05 I HETATM 1496 H3 GKT A 60 2.279 16.561 14.789 1.00 0.07 H HETATM 1497 C7 GKT A 60 0.087 14.976 14.283 1.00 0.23 C HETATM 1498 O GKT A 60 -0.922 14.786 13.614 1.00 -0.38 O HETATM 1499 N GKT A 60 0.057 15.235 15.602 1.00 -0.24 N HETATM 1500 C8 GKT A 60 -1.066 15.274 16.438 1.00 0.05 C HETATM 1501 C20 GKT A 60 -2.297 14.754 16.029 1.00 -0.02 C HETATM 1502 C19 GKT A 60 -3.335 14.694 16.949 1.00 0.06 C HETATM 1503 C11 GKT A 60 -3.144 15.172 18.240 1.00 0.01 C HETATM 1504 C10 GKT A 60 -1.935 15.707 18.652 1.00 -0.07 C HETATM 1505 C9 GKT A 60 -0.896 15.758 17.737 1.00 -0.05 C HETATM 1506 H10 GKT A 60 0.059 16.178 18.032 1.00 0.04 H HETATM 1507 H9 GKT A 60 -1.805 16.076 19.663 1.00 0.05 H HETATM 1508 N1 GKT A 60 -4.344 14.974 18.890 1.00 -0.32 N HETATM 1509 C12 GKT A 60 -5.187 14.407 18.001 1.00 0.16 C HETATM 1510 N3 GKT A 60 -4.627 14.206 16.822 1.00 -0.25 N HETATM 1511 H11 GKT A 60 -5.057 13.779 15.989 1.00 0.23 H HETATM 1512 C13 GKT A 60 -6.626 14.152 18.317 1.00 0.05 C HETATM 1513 N2 GKT A 60 -6.829 12.910 19.074 1.00 0.25 N HETATM 1514 C18 GKT A 60 -8.276 12.620 19.205 1.00 -0.03 C HETATM 1515 C17 GKT A 60 -8.540 11.266 19.833 1.00 -0.01 C HETATM 1516 C16 GKT A 60 -7.661 11.046 21.050 1.00 -0.04 C HETATM 1517 C15 GKT A 60 -7.057 12.355 21.513 1.00 -0.01 C HETATM 1518 C14 GKT A 60 -6.223 13.003 20.413 1.00 -0.03 C HETATM 1519 H23 GKT A 60 -6.090 14.066 20.660 1.00 0.08 H HETATM 1520 H24 GKT A 60 -5.242 12.507 20.385 1.00 0.08 H HETATM 1521 H21 GKT A 60 -6.413 12.164 22.384 1.00 0.03 H HETATM 1522 H22 GKT A 60 -7.867 13.042 21.799 1.00 0.03 H HETATM 1523 H19 GKT A 60 -6.853 10.346 20.791 1.00 0.03 H HETATM 1524 H20 GKT A 60 -8.268 10.620 21.863 1.00 0.03 H HETATM 1525 H17 GKT A 60 -8.331 10.480 19.093 1.00 0.03 H HETATM 1526 H18 GKT A 60 -9.595 11.211 20.138 1.00 0.03 H HETATM 1527 H15 GKT A 60 -8.732 12.640 18.204 1.00 0.08 H HETATM 1528 H16 GKT A 60 -8.736 13.396 19.834 1.00 0.08 H HETATM 1529 H14 GKT A 60 -6.390 12.154 18.573 1.00 0.21 H HETATM 1530 H12 GKT A 60 -7.187 14.084 17.373 1.00 0.11 H HETATM 1531 H13 GKT A 60 -7.010 14.993 18.912 1.00 0.11 H HETATM 1532 H8 GKT A 60 -2.439 14.404 15.013 1.00 0.04 H HETATM 1533 H7 GKT A 60 0.938 15.421 16.036 1.00 0.22 H HETATM 1534 H2 GKT A 60 0.931 13.285 12.390 1.00 0.07 H HETATM 1535 H1 GKT A 60 3.075 13.271 11.211 1.00 0.06 H HETATM 1536 C GKT A 60 5.231 14.842 11.559 1.00 -0.03 C HETATM 1537 H4 GKT A 60 5.195 14.024 10.825 1.00 0.04 H HETATM 1538 H5 GKT A 60 6.036 14.649 12.284 1.00 0.04 H HETATM 1539 H6 GKT A 60 5.425 15.792 11.040 1.00 0.04 H CONECT 1 2 6 7 8 CONECT 6 1 CONECT 7 1 CONECT 8 1 CONECT 1489 1490 1494 1536 CONECT 1490 1489 1491 1535 CONECT 1491 1490 1492 1534 CONECT 1492 1491 1493 1497 CONECT 1493 1492 1494 1496 CONECT 1494 1489 1493 1495 CONECT 1495 1494 CONECT 1496 1493 CONECT 1497 1492 1498 1499 CONECT 1498 1497 CONECT 1499 1497 1500 1533 CONECT 1500 1499 1501 1505 CONECT 1501 1500 1502 1532 CONECT 1502 1501 1503 1510 CONECT 1503 1502 1504 1508 CONECT 1504 1503 1505 1507 CONECT 1505 1500 1504 1506 CONECT 1506 1505 CONECT 1507 1504 CONECT 1508 1503 1509 CONECT 1509 1508 1510 1512 CONECT 1510 1502 1509 1511 CONECT 1511 1510 CONECT 1512 1509 1513 1530 1531 CONECT 1513 1512 1514 1518 1529 CONECT 1514 1513 1515 1527 1528 CONECT 1515 1514 1516 1525 1526 CONECT 1516 1515 1517 1523 1524 CONECT 1517 1516 1518 1521 1522 CONECT 1518 1513 1517 1519 1520 CONECT 1519 1518 CONECT 1520 1518 CONECT 1521 1517 CONECT 1522 1517 CONECT 1523 1516 CONECT 1524 1516 CONECT 1525 1515 CONECT 1526 1515 CONECT 1527 1514 CONECT 1528 1514 CONECT 1529 1513 CONECT 1530 1512 CONECT 1531 1512 CONECT 1532 1501 CONECT 1533 1499 CONECT 1534 1491 CONECT 1535 1490 CONECT 1536 1489 1537 1538 1539 CONECT 1537 1536 CONECT 1538 1536 CONECT 1539 1536 MASTER 0 0 0 0 0 0 0 0 1538 1 55 11 END
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Structure:
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Related entries of code: 6hpw
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
6ht1
RCSB PDB
PDBbind
155aa, >6HT1_1|Chain... at 100%
6t1i
RCSB PDB
PDBbind
154aa, >6T1I_1|Chain... at 100%
6t1j
RCSB PDB
PDBbind
154aa, >6T1J_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
6hpw
Complex Type
Protein-Ligand
PDBbind Subset
refined set
Protein Name
ENL
Ligand Name
GKT
EC.Number
E.C.-.-.-.-
Resolution
1.9(Å)
Affinity (Kd/Ki/IC50)
Kd=807nM
Release Year
2018
Protein/NA Sequence
Check fasta file
Primary Reference
(2018) J. Med. Chem. Vol.61 : pp. 10929-10934
Ligand Properties
Formula
C
2
1
H
2
4
IN
4
O
Molecular Weight
475.346
Exact Mass
475.099
No. of atoms
51
No. of bonds
54
Polar Surface Area
62.22
LOGP Value
4.05 (
Computed with XLOGP3
)
4.94 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 5
No. of Nitrogen and Oxygen Atoms: 5
No. of Rings: 4
Canonical SMILES
O=C(c1ccc(c(c1)I)C)Nc1ccc2c(c1)[nH]c(n2)C[NH+]1CCCCC1
InChI String
InChI=1S/C21H23IN4O/c1-14-5-6-15(11-17(14)22)21(27)23-16-7-8-18-19(12-16)25-20(24-18)13-26-9-3-2-4-10-26/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,27)(H,24,25)/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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