Browse entries in the PDBbind-CN Database
HEADER 1QWE_COMPLEX COMPND 1QWE_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 56 THR PHE VAL ALA LEU TYR ASP TYR GLU SER ARG THR GLU SEQRES 2 A 56 THR ASP LEU SER PHE LYS LYS GLY GLU ARG LEU GLN ILE SEQRES 3 A 56 VAL ASN ASN THR GLU GLY ASP TRP TRP LEU ALA HIS SER SEQRES 4 A 56 LEU THR THR GLY GLN THR GLY TYR ILE PRO SER ASN TYR SEQRES 5 A 56 VAL ALA PRO SER HET ALA A 57 207 ATOM 1 N THR A 9 51.884 5.061 11.204 1.00 1.03 N ATOM 2 CA THR A 9 50.639 5.472 10.496 1.00 0.62 C ATOM 3 C THR A 9 51.004 6.312 9.271 1.00 0.51 C ATOM 4 O THR A 9 51.132 7.518 9.348 1.00 0.69 O ATOM 5 CB THR A 9 49.765 6.302 11.439 1.00 0.97 C ATOM 6 OG1 THR A 9 49.778 5.717 12.733 1.00 1.29 O ATOM 7 CG2 THR A 9 48.332 6.340 10.907 1.00 1.29 C ATOM 8 HA THR A 9 50.091 4.584 10.180 1.00 0.00 H ATOM 9 HB THR A 9 50.155 7.318 11.497 1.00 0.00 H ATOM 10 HG1 THR A 9 49.212 6.254 13.343 1.00 0.00 H ATOM 11 HG23 THR A 9 48.326 6.790 9.914 1.00 0.00 H ATOM 12 HG21 THR A 9 47.940 5.325 10.850 1.00 0.00 H ATOM 13 HG22 THR A 9 47.712 6.933 11.579 1.00 0.00 H ATOM 14 HN3 THR A 9 52.405 5.909 11.506 1.00 0.00 H ATOM 15 HN2 THR A 9 52.477 4.499 10.561 1.00 0.00 H ATOM 16 HN1 THR A 9 51.635 4.490 12.037 1.00 0.00 H ATOM 17 N PHE A 10 51.171 5.686 8.139 1.00 0.40 N ATOM 18 CA PHE A 10 51.527 6.451 6.911 1.00 0.34 C ATOM 19 C PHE A 10 50.287 6.603 6.027 1.00 0.35 C ATOM 20 O PHE A 10 49.241 6.052 6.308 1.00 0.48 O ATOM 21 CB PHE A 10 52.614 5.701 6.141 1.00 0.36 C ATOM 22 CG PHE A 10 53.972 6.117 6.653 1.00 0.38 C ATOM 23 CD1 PHE A 10 54.156 6.374 8.017 1.00 1.24 C ATOM 24 CD2 PHE A 10 55.047 6.248 5.765 1.00 1.31 C ATOM 25 CE1 PHE A 10 55.414 6.761 8.493 1.00 1.25 C ATOM 26 CE2 PHE A 10 56.305 6.635 6.242 1.00 1.35 C ATOM 27 CZ PHE A 10 56.489 6.891 7.605 1.00 0.52 C ATOM 28 HA PHE A 10 51.896 7.438 7.191 1.00 0.00 H ATOM 29 HB2 PHE A 10 52.485 4.628 6.282 1.00 0.00 H ATOM 30 HB3 PHE A 10 52.537 5.938 5.080 1.00 0.00 H ATOM 31 HD2 PHE A 10 54.904 6.049 4.703 1.00 0.00 H ATOM 32 HE2 PHE A 10 57.142 6.737 5.551 1.00 0.00 H ATOM 33 HZ PHE A 10 57.469 7.192 7.976 1.00 0.00 H ATOM 34 HE1 PHE A 10 55.557 6.961 9.555 1.00 0.00 H ATOM 35 HD1 PHE A 10 53.319 6.273 8.708 1.00 0.00 H ATOM 36 H PHE A 10 51.056 4.653 8.094 1.00 0.00 H ATOM 37 N VAL A 11 50.395 7.346 4.960 1.00 0.34 N ATOM 38 CA VAL A 11 49.223 7.532 4.060 1.00 0.39 C ATOM 39 C VAL A 11 49.687 7.486 2.603 1.00 0.35 C ATOM 40 O VAL A 11 50.572 8.215 2.201 1.00 0.43 O ATOM 41 CB VAL A 11 48.572 8.887 4.343 1.00 0.48 C ATOM 42 CG1 VAL A 11 47.276 9.009 3.541 1.00 0.67 C ATOM 43 CG2 VAL A 11 48.258 8.999 5.837 1.00 0.58 C ATOM 44 HA VAL A 11 48.499 6.736 4.238 1.00 0.00 H ATOM 45 HB VAL A 11 49.255 9.685 4.053 1.00 0.00 H ATOM 46 HG11 VAL A 11 47.500 8.928 2.477 1.00 0.00 H ATOM 47 HG12 VAL A 11 46.594 8.210 3.832 1.00 0.00 H ATOM 48 HG13 VAL A 11 46.814 9.975 3.744 1.00 0.00 H ATOM 49 HG21 VAL A 11 47.575 8.200 6.124 1.00 0.00 H ATOM 50 HG22 VAL A 11 49.182 8.912 6.409 1.00 0.00 H ATOM 51 HG23 VAL A 11 47.794 9.965 6.038 1.00 0.00 H ATOM 52 H VAL A 11 51.300 7.808 4.738 1.00 0.00 H ATOM 53 N ALA A 12 49.098 6.635 1.808 1.00 0.38 N ATOM 54 CA ALA A 12 49.508 6.547 0.379 1.00 0.36 C ATOM 55 C ALA A 12 48.972 7.760 -0.381 1.00 0.43 C ATOM 56 O ALA A 12 47.809 7.825 -0.727 1.00 0.69 O ATOM 57 CB ALA A 12 48.941 5.269 -0.241 1.00 0.43 C ATOM 58 HA ALA A 12 50.596 6.528 0.317 1.00 0.00 H ATOM 59 HB1 ALA A 12 49.324 4.404 0.300 1.00 0.00 H ATOM 60 HB2 ALA A 12 47.853 5.287 -0.177 1.00 0.00 H ATOM 61 HB3 ALA A 12 49.243 5.209 -1.286 1.00 0.00 H ATOM 62 H ALA A 12 48.343 6.019 2.172 1.00 0.00 H ATOM 63 N LEU A 13 49.812 8.722 -0.646 1.00 0.43 N ATOM 64 CA LEU A 13 49.352 9.931 -1.385 1.00 0.58 C ATOM 65 C LEU A 13 48.741 9.509 -2.722 1.00 0.53 C ATOM 66 O LEU A 13 47.745 10.050 -3.160 1.00 0.75 O ATOM 67 CB LEU A 13 50.543 10.854 -1.644 1.00 0.71 C ATOM 68 CG LEU A 13 51.062 11.406 -0.316 1.00 0.73 C ATOM 69 CD1 LEU A 13 52.383 12.140 -0.551 1.00 0.87 C ATOM 70 CD2 LEU A 13 50.035 12.379 0.266 1.00 0.86 C ATOM 71 HA LEU A 13 48.605 10.456 -0.790 1.00 0.00 H ATOM 72 HB2 LEU A 13 51.336 10.293 -2.139 1.00 0.00 H ATOM 73 HB3 LEU A 13 50.230 11.680 -2.283 1.00 0.00 H ATOM 74 HG LEU A 13 51.222 10.585 0.382 1.00 0.00 H ATOM 75 HD21 LEU A 13 49.877 13.200 -0.433 1.00 0.00 H ATOM 76 HD22 LEU A 13 49.094 11.855 0.432 1.00 0.00 H ATOM 77 HD23 LEU A 13 50.405 12.773 1.213 1.00 0.00 H ATOM 78 HD11 LEU A 13 53.113 11.446 -0.967 1.00 0.00 H ATOM 79 HD12 LEU A 13 52.221 12.962 -1.249 1.00 0.00 H ATOM 80 HD13 LEU A 13 52.752 12.533 0.396 1.00 0.00 H ATOM 81 H LEU A 13 50.803 8.645 -0.341 1.00 0.00 H ATOM 82 N TYR A 14 49.336 8.551 -3.378 1.00 0.34 N ATOM 83 CA TYR A 14 48.796 8.099 -4.692 1.00 0.37 C ATOM 84 C TYR A 14 48.340 6.644 -4.585 1.00 0.38 C ATOM 85 O TYR A 14 48.718 5.930 -3.678 1.00 0.58 O ATOM 86 CB TYR A 14 49.892 8.200 -5.757 1.00 0.41 C ATOM 87 CG TYR A 14 50.811 9.353 -5.434 1.00 0.41 C ATOM 88 CD1 TYR A 14 50.293 10.537 -4.894 1.00 1.30 C ATOM 89 CD2 TYR A 14 52.184 9.236 -5.673 1.00 1.27 C ATOM 90 CE1 TYR A 14 51.151 11.602 -4.595 1.00 1.33 C ATOM 91 CE2 TYR A 14 53.040 10.300 -5.375 1.00 1.34 C ATOM 92 CZ TYR A 14 52.525 11.484 -4.835 1.00 0.65 C ATOM 93 OH TYR A 14 53.370 12.534 -4.542 1.00 0.83 O ATOM 94 HA TYR A 14 47.952 8.730 -4.969 1.00 0.00 H ATOM 95 HB3 TYR A 14 49.435 8.363 -6.733 1.00 0.00 H ATOM 96 HB2 TYR A 14 50.466 7.273 -5.776 1.00 0.00 H ATOM 97 HD2 TYR A 14 52.587 8.314 -6.092 1.00 0.00 H ATOM 98 HE2 TYR A 14 54.110 10.208 -5.563 1.00 0.00 H ATOM 99 HE1 TYR A 14 50.749 12.524 -4.175 1.00 0.00 H ATOM 100 HD1 TYR A 14 49.223 10.629 -4.707 1.00 0.00 H ATOM 101 HH TYR A 14 52.844 13.286 -4.171 1.00 0.00 H ATOM 102 H TYR A 14 50.188 8.102 -2.984 1.00 0.00 H ATOM 103 N ASP A 15 47.543 6.194 -5.514 1.00 0.43 N ATOM 104 CA ASP A 15 47.081 4.780 -5.474 1.00 0.46 C ATOM 105 C ASP A 15 48.196 3.893 -6.024 1.00 0.42 C ATOM 106 O ASP A 15 48.721 4.138 -7.093 1.00 0.57 O ATOM 107 CB ASP A 15 45.827 4.624 -6.335 1.00 0.58 C ATOM 108 CG ASP A 15 44.780 5.651 -5.902 1.00 0.94 C ATOM 109 OD1 ASP A 15 45.138 6.808 -5.757 1.00 1.15 O ATOM 110 OD2 ASP A 15 43.637 5.263 -5.720 1.00 1.85 O ATOM 111 HA ASP A 15 46.843 4.492 -4.450 1.00 0.00 H ATOM 112 HB2 ASP A 15 46.083 4.785 -7.382 1.00 0.00 H ATOM 113 HB3 ASP A 15 45.424 3.619 -6.211 1.00 0.00 H ATOM 114 H ASP A 15 47.231 6.822 -6.282 1.00 0.00 H ATOM 115 N TYR A 16 48.579 2.874 -5.306 1.00 0.39 N ATOM 116 CA TYR A 16 49.673 2.000 -5.805 1.00 0.34 C ATOM 117 C TYR A 16 49.102 0.672 -6.300 1.00 0.37 C ATOM 118 O TYR A 16 48.370 0.000 -5.601 1.00 0.44 O ATOM 119 CB TYR A 16 50.686 1.752 -4.686 1.00 0.33 C ATOM 120 CG TYR A 16 51.616 0.640 -5.069 1.00 0.36 C ATOM 121 CD1 TYR A 16 52.265 0.694 -6.295 1.00 1.26 C ATOM 122 CD2 TYR A 16 51.838 -0.426 -4.197 1.00 1.18 C ATOM 123 CE1 TYR A 16 53.147 -0.328 -6.668 1.00 1.27 C ATOM 124 CE2 TYR A 16 52.719 -1.451 -4.560 1.00 1.22 C ATOM 125 CZ TYR A 16 53.373 -1.403 -5.799 1.00 0.47 C ATOM 126 OH TYR A 16 54.244 -2.411 -6.160 1.00 0.54 O ATOM 127 HA TYR A 16 50.174 2.496 -6.637 1.00 0.00 H ATOM 128 HB3 TYR A 16 50.156 1.481 -3.773 1.00 0.00 H ATOM 129 HB2 TYR A 16 51.262 2.661 -4.513 1.00 0.00 H ATOM 130 HD2 TYR A 16 51.326 -0.461 -3.235 1.00 0.00 H ATOM 131 HE2 TYR A 16 52.896 -2.285 -3.881 1.00 0.00 H ATOM 132 HE1 TYR A 16 53.656 -0.287 -7.631 1.00 0.00 H ATOM 133 HD1 TYR A 16 52.088 1.533 -6.968 1.00 0.00 H ATOM 134 HH TYR A 16 54.614 -2.220 -7.058 1.00 0.00 H ATOM 135 H TYR A 16 48.123 2.675 -4.393 1.00 0.00 H ATOM 136 N GLU A 17 49.436 0.291 -7.504 1.00 0.40 N ATOM 137 CA GLU A 17 48.921 -0.992 -8.058 1.00 0.45 C ATOM 138 C GLU A 17 49.974 -2.087 -7.874 1.00 0.47 C ATOM 139 O GLU A 17 50.913 -2.193 -8.638 1.00 0.77 O ATOM 140 CB GLU A 17 48.623 -0.819 -9.548 1.00 0.55 C ATOM 141 CG GLU A 17 47.155 -0.428 -9.735 1.00 1.46 C ATOM 142 CD GLU A 17 46.931 0.045 -11.172 1.00 2.04 C ATOM 143 OE1 GLU A 17 47.726 -0.317 -12.024 1.00 2.67 O ATOM 144 OE2 GLU A 17 45.969 0.760 -11.397 1.00 2.56 O ATOM 145 HA GLU A 17 48.008 -1.274 -7.533 1.00 0.00 H ATOM 146 HB2 GLU A 17 49.262 -0.037 -9.958 1.00 0.00 H ATOM 147 HB3 GLU A 17 48.818 -1.756 -10.069 1.00 0.00 H ATOM 148 HG2 GLU A 17 46.521 -1.291 -9.533 1.00 0.00 H ATOM 149 HG3 GLU A 17 46.902 0.376 -9.044 1.00 0.00 H ATOM 150 H GLU A 17 50.065 0.887 -8.079 1.00 0.00 H ATOM 151 N SER A 18 49.824 -2.903 -6.868 1.00 0.56 N ATOM 152 CA SER A 18 50.813 -3.992 -6.635 1.00 0.59 C ATOM 153 C SER A 18 50.974 -4.815 -7.915 1.00 0.49 C ATOM 154 O SER A 18 50.008 -5.188 -8.550 1.00 0.57 O ATOM 155 CB SER A 18 50.314 -4.896 -5.508 1.00 0.78 C ATOM 156 OG SER A 18 49.624 -6.006 -6.067 1.00 1.37 O ATOM 157 HA SER A 18 51.774 -3.560 -6.357 1.00 0.00 H ATOM 158 HB2 SER A 18 49.639 -4.335 -4.862 1.00 0.00 H ATOM 159 HB3 SER A 18 51.162 -5.251 -4.923 1.00 0.00 H ATOM 160 HG SER A 18 50.239 -6.514 -6.653 1.00 0.00 H ATOM 161 H SER A 18 49.012 -2.793 -6.227 1.00 0.00 H ATOM 162 N ARG A 19 52.188 -5.102 -8.298 1.00 0.59 N ATOM 163 CA ARG A 19 52.406 -5.902 -9.536 1.00 0.69 C ATOM 164 C ARG A 19 52.659 -7.363 -9.157 1.00 0.70 C ATOM 165 O ARG A 19 52.682 -8.238 -10.000 1.00 0.86 O ATOM 166 CB ARG A 19 53.618 -5.354 -10.292 1.00 0.94 C ATOM 167 CG ARG A 19 53.344 -3.910 -10.718 1.00 1.10 C ATOM 168 CD ARG A 19 54.648 -3.112 -10.686 1.00 1.18 C ATOM 169 NE ARG A 19 55.460 -3.440 -11.892 1.00 1.50 N ATOM 170 CZ ARG A 19 56.621 -2.869 -12.077 1.00 1.93 C ATOM 171 NH1 ARG A 19 57.076 -2.010 -11.205 1.00 2.43 N ATOM 172 NH2 ARG A 19 57.327 -3.159 -13.135 1.00 2.38 N ATOM 173 HA ARG A 19 51.523 -5.837 -10.172 1.00 0.00 H ATOM 174 HB2 ARG A 19 54.494 -5.382 -9.644 1.00 0.00 H ATOM 175 HB3 ARG A 19 53.802 -5.965 -11.176 1.00 0.00 H ATOM 176 HG2 ARG A 19 52.937 -3.900 -11.729 1.00 0.00 H ATOM 177 HG3 ARG A 19 52.625 -3.459 -10.034 1.00 0.00 H ATOM 178 HD2 ARG A 19 55.210 -3.369 -9.788 1.00 0.00 H ATOM 179 HD3 ARG A 19 54.422 -2.046 -10.679 1.00 0.00 H ATOM 180 HE ARG A 19 55.102 -4.125 -12.588 1.00 0.00 H ATOM 181 HH12 ARG A 19 58.000 -1.557 -11.355 1.00 0.00 H ATOM 182 HH11 ARG A 19 56.514 -1.779 -10.361 1.00 0.00 H ATOM 183 HH22 ARG A 19 58.251 -2.706 -13.284 1.00 0.00 H ATOM 184 HH21 ARG A 19 56.966 -3.844 -13.830 1.00 0.00 H ATOM 185 H ARG A 19 53.002 -4.773 -7.740 1.00 0.00 H ATOM 186 N THR A 20 52.847 -7.635 -7.895 1.00 0.69 N ATOM 187 CA THR A 20 53.097 -9.039 -7.463 1.00 0.82 C ATOM 188 C THR A 20 52.260 -9.346 -6.220 1.00 0.80 C ATOM 189 O THR A 20 51.591 -8.486 -5.682 1.00 0.82 O ATOM 190 CB THR A 20 54.582 -9.215 -7.135 1.00 0.94 C ATOM 191 OG1 THR A 20 55.156 -7.947 -6.852 1.00 1.57 O ATOM 192 CG2 THR A 20 55.298 -9.848 -8.328 1.00 1.80 C ATOM 193 HA THR A 20 52.819 -9.722 -8.266 1.00 0.00 H ATOM 194 HB THR A 20 54.689 -9.864 -6.266 1.00 0.00 H ATOM 195 HG1 THR A 20 54.692 -7.541 -6.078 1.00 0.00 H ATOM 196 HG23 THR A 20 54.855 -10.821 -8.542 1.00 0.00 H ATOM 197 HG21 THR A 20 55.193 -9.200 -9.198 1.00 0.00 H ATOM 198 HG22 THR A 20 56.355 -9.973 -8.091 1.00 0.00 H ATOM 199 H THR A 20 52.822 -6.871 -7.190 1.00 0.00 H ATOM 200 N GLU A 21 52.291 -10.566 -5.759 1.00 0.96 N ATOM 201 CA GLU A 21 51.496 -10.927 -4.551 1.00 1.03 C ATOM 202 C GLU A 21 52.285 -10.566 -3.290 1.00 0.83 C ATOM 203 O GLU A 21 51.795 -10.686 -2.185 1.00 0.95 O ATOM 204 CB GLU A 21 51.209 -12.430 -4.561 1.00 1.33 C ATOM 205 CG GLU A 21 49.739 -12.672 -4.212 1.00 1.88 C ATOM 206 CD GLU A 21 49.453 -14.175 -4.220 1.00 2.32 C ATOM 207 OE1 GLU A 21 50.359 -14.932 -3.910 1.00 3.11 O ATOM 208 OE2 GLU A 21 48.334 -14.544 -4.536 1.00 2.42 O ATOM 209 HA GLU A 21 50.555 -10.376 -4.558 1.00 0.00 H ATOM 210 HB2 GLU A 21 51.419 -12.833 -5.552 1.00 0.00 H ATOM 211 HB3 GLU A 21 51.843 -12.926 -3.826 1.00 0.00 H ATOM 212 HG2 GLU A 21 49.529 -12.267 -3.222 1.00 0.00 H ATOM 213 HG3 GLU A 21 49.105 -12.177 -4.947 1.00 0.00 H ATOM 214 H GLU A 21 52.871 -11.287 -6.234 1.00 0.00 H ATOM 215 N THR A 22 53.505 -10.126 -3.445 1.00 0.70 N ATOM 216 CA THR A 22 54.322 -9.761 -2.254 1.00 0.66 C ATOM 217 C THR A 22 54.109 -8.283 -1.918 1.00 0.56 C ATOM 218 O THR A 22 54.782 -7.726 -1.075 1.00 0.80 O ATOM 219 CB THR A 22 55.802 -10.005 -2.558 1.00 0.83 C ATOM 220 OG1 THR A 22 55.959 -10.290 -3.941 1.00 1.43 O ATOM 221 CG2 THR A 22 56.308 -11.187 -1.730 1.00 1.60 C ATOM 222 HA THR A 22 54.017 -10.373 -1.405 1.00 0.00 H ATOM 223 HB THR A 22 56.377 -9.115 -2.303 1.00 0.00 H ATOM 224 HG1 THR A 22 56.916 -10.448 -4.138 1.00 0.00 H ATOM 225 HG23 THR A 22 56.186 -10.965 -0.670 1.00 0.00 H ATOM 226 HG21 THR A 22 55.735 -12.079 -1.984 1.00 0.00 H ATOM 227 HG22 THR A 22 57.362 -11.357 -1.948 1.00 0.00 H ATOM 228 H THR A 22 53.906 -10.030 -4.400 1.00 0.00 H ATOM 229 N ASP A 23 53.178 -7.643 -2.572 1.00 0.53 N ATOM 230 CA ASP A 23 52.928 -6.202 -2.286 1.00 0.42 C ATOM 231 C ASP A 23 51.422 -5.945 -2.216 1.00 0.45 C ATOM 232 O ASP A 23 50.629 -6.696 -2.748 1.00 0.59 O ATOM 233 CB ASP A 23 53.545 -5.348 -3.396 1.00 0.49 C ATOM 234 CG ASP A 23 54.887 -5.950 -3.818 1.00 0.62 C ATOM 235 OD1 ASP A 23 54.878 -7.036 -4.375 1.00 1.37 O ATOM 236 OD2 ASP A 23 55.901 -5.316 -3.578 1.00 1.28 O ATOM 237 HA ASP A 23 53.382 -5.938 -1.331 1.00 0.00 H ATOM 238 HB2 ASP A 23 52.872 -5.324 -4.253 1.00 0.00 H ATOM 239 HB3 ASP A 23 53.701 -4.333 -3.030 1.00 0.00 H ATOM 240 H ASP A 23 52.612 -8.138 -3.291 1.00 0.00 H ATOM 241 N LEU A 24 51.021 -4.890 -1.561 1.00 0.41 N ATOM 242 CA LEU A 24 49.567 -4.587 -1.454 1.00 0.51 C ATOM 243 C LEU A 24 49.261 -3.279 -2.186 1.00 0.46 C ATOM 244 O LEU A 24 49.922 -2.278 -1.994 1.00 0.58 O ATOM 245 CB LEU A 24 49.181 -4.453 0.021 1.00 0.63 C ATOM 246 CG LEU A 24 48.639 -5.790 0.527 1.00 0.78 C ATOM 247 CD1 LEU A 24 48.424 -5.716 2.040 1.00 1.78 C ATOM 248 CD2 LEU A 24 47.306 -6.092 -0.162 1.00 1.09 C ATOM 249 HA LEU A 24 48.993 -5.396 -1.906 1.00 0.00 H ATOM 250 HB2 LEU A 24 50.059 -4.172 0.603 1.00 0.00 H ATOM 251 HB3 LEU A 24 48.415 -3.685 0.128 1.00 0.00 H ATOM 252 HG LEU A 24 49.355 -6.580 0.301 1.00 0.00 H ATOM 253 HD21 LEU A 24 46.593 -5.300 0.066 1.00 0.00 H ATOM 254 HD22 LEU A 24 47.459 -6.145 -1.240 1.00 0.00 H ATOM 255 HD23 LEU A 24 46.920 -7.045 0.199 1.00 0.00 H ATOM 256 HD11 LEU A 24 49.373 -5.500 2.530 1.00 0.00 H ATOM 257 HD12 LEU A 24 47.709 -4.925 2.266 1.00 0.00 H ATOM 258 HD13 LEU A 24 48.038 -6.670 2.398 1.00 0.00 H ATOM 259 H LEU A 24 51.717 -4.260 -1.113 1.00 0.00 H ATOM 260 N SER A 25 48.264 -3.283 -3.026 1.00 0.43 N ATOM 261 CA SER A 25 47.910 -2.046 -3.777 1.00 0.41 C ATOM 262 C SER A 25 47.052 -1.136 -2.898 1.00 0.43 C ATOM 263 O SER A 25 46.098 -1.574 -2.286 1.00 0.57 O ATOM 264 CB SER A 25 47.116 -2.429 -5.026 1.00 0.48 C ATOM 265 OG SER A 25 47.248 -3.826 -5.256 1.00 0.86 O ATOM 266 HA SER A 25 48.822 -1.521 -4.061 1.00 0.00 H ATOM 267 HB2 SER A 25 47.501 -1.880 -5.885 1.00 0.00 H ATOM 268 HB3 SER A 25 46.065 -2.181 -4.880 1.00 0.00 H ATOM 269 HG SER A 25 48.203 -4.049 -5.389 1.00 0.00 H ATOM 270 H SER A 25 47.714 -4.153 -3.172 1.00 0.00 H ATOM 271 N PHE A 26 47.368 0.131 -2.837 1.00 0.38 N ATOM 272 CA PHE A 26 46.544 1.050 -2.005 1.00 0.43 C ATOM 273 C PHE A 26 45.970 2.166 -2.880 1.00 0.46 C ATOM 274 O PHE A 26 46.161 2.189 -4.079 1.00 0.48 O ATOM 275 CB PHE A 26 47.383 1.662 -0.876 1.00 0.40 C ATOM 276 CG PHE A 26 48.737 2.104 -1.371 1.00 0.33 C ATOM 277 CD1 PHE A 26 48.828 3.161 -2.276 1.00 1.03 C ATOM 278 CD2 PHE A 26 49.899 1.490 -0.891 1.00 1.13 C ATOM 279 CE1 PHE A 26 50.081 3.606 -2.711 1.00 1.02 C ATOM 280 CE2 PHE A 26 51.153 1.937 -1.319 1.00 1.13 C ATOM 281 CZ PHE A 26 51.245 2.996 -2.231 1.00 0.30 C ATOM 282 HA PHE A 26 45.730 0.476 -1.562 1.00 0.00 H ATOM 283 HB2 PHE A 26 46.855 2.525 -0.470 1.00 0.00 H ATOM 284 HB3 PHE A 26 47.518 0.918 -0.091 1.00 0.00 H ATOM 285 HD2 PHE A 26 49.827 0.664 -0.184 1.00 0.00 H ATOM 286 HE2 PHE A 26 52.059 1.461 -0.943 1.00 0.00 H ATOM 287 HZ PHE A 26 52.222 3.344 -2.566 1.00 0.00 H ATOM 288 HE1 PHE A 26 50.150 4.428 -3.424 1.00 0.00 H ATOM 289 HD1 PHE A 26 47.922 3.641 -2.645 1.00 0.00 H ATOM 290 H PHE A 26 48.187 0.494 -3.365 1.00 0.00 H ATOM 291 N LYS A 27 45.258 3.087 -2.288 1.00 0.52 N ATOM 292 CA LYS A 27 44.663 4.196 -3.085 1.00 0.58 C ATOM 293 C LYS A 27 45.051 5.540 -2.464 1.00 0.53 C ATOM 294 O LYS A 27 45.732 5.597 -1.459 1.00 0.54 O ATOM 295 CB LYS A 27 43.138 4.060 -3.088 1.00 0.71 C ATOM 296 CG LYS A 27 42.743 2.750 -3.771 1.00 1.24 C ATOM 297 CD LYS A 27 41.510 2.982 -4.646 1.00 1.68 C ATOM 298 CE LYS A 27 40.289 3.217 -3.756 1.00 2.20 C ATOM 299 NZ LYS A 27 39.060 2.766 -4.469 1.00 2.95 N ATOM 300 HA LYS A 27 45.037 4.147 -4.108 1.00 0.00 H ATOM 301 HB2 LYS A 27 42.771 4.060 -2.062 1.00 0.00 H ATOM 302 HB3 LYS A 27 42.699 4.899 -3.629 1.00 0.00 H ATOM 303 HG2 LYS A 27 43.568 2.400 -4.391 1.00 0.00 H ATOM 304 HG3 LYS A 27 42.516 2.000 -3.014 1.00 0.00 H ATOM 305 HD2 LYS A 27 41.672 3.855 -5.278 1.00 0.00 H ATOM 306 HD3 LYS A 27 41.340 2.107 -5.273 1.00 0.00 H ATOM 307 HE2 LYS A 27 40.206 4.279 -3.525 1.00 0.00 H ATOM 308 HE3 LYS A 27 40.400 2.653 -2.830 1.00 0.00 H ATOM 309 HZ1 LYS A 27 38.955 3.306 -5.352 1.00 0.00 H ATOM 310 HZ2 LYS A 27 39.140 1.753 -4.688 1.00 0.00 H ATOM 311 HZ3 LYS A 27 38.230 2.926 -3.863 1.00 0.00 H ATOM 312 H LYS A 27 45.106 3.046 -1.260 1.00 0.00 H ATOM 313 N LYS A 28 44.623 6.622 -3.054 1.00 0.53 N ATOM 314 CA LYS A 28 44.967 7.960 -2.499 1.00 0.53 C ATOM 315 C LYS A 28 44.123 8.227 -1.251 1.00 0.54 C ATOM 316 O LYS A 28 42.921 8.390 -1.326 1.00 0.72 O ATOM 317 CB LYS A 28 44.681 9.036 -3.548 1.00 0.59 C ATOM 318 CG LYS A 28 44.779 10.419 -2.900 1.00 0.87 C ATOM 319 CD LYS A 28 44.562 11.497 -3.964 1.00 1.12 C ATOM 320 CE LYS A 28 44.871 12.872 -3.368 1.00 1.76 C ATOM 321 NZ LYS A 28 44.527 13.931 -4.359 1.00 2.14 N ATOM 322 HA LYS A 28 46.024 7.983 -2.234 1.00 0.00 H ATOM 323 HB2 LYS A 28 45.410 8.960 -4.355 1.00 0.00 H ATOM 324 HB3 LYS A 28 43.678 8.894 -3.951 1.00 0.00 H ATOM 325 HG2 LYS A 28 44.017 10.513 -2.126 1.00 0.00 H ATOM 326 HG3 LYS A 28 45.766 10.542 -2.453 1.00 0.00 H ATOM 327 HD2 LYS A 28 45.223 11.311 -4.810 1.00 0.00 H ATOM 328 HD3 LYS A 28 43.526 11.471 -4.301 1.00 0.00 H ATOM 329 HE2 LYS A 28 45.932 12.933 -3.124 1.00 0.00 H ATOM 330 HE3 LYS A 28 44.282 13.016 -2.462 1.00 0.00 H ATOM 331 HZ1 LYS A 28 45.090 13.792 -5.222 1.00 0.00 H ATOM 332 HZ2 LYS A 28 43.515 13.872 -4.590 1.00 0.00 H ATOM 333 HZ3 LYS A 28 44.737 14.865 -3.953 1.00 0.00 H ATOM 334 H LYS A 28 44.041 6.550 -3.913 1.00 0.00 H ATOM 335 N GLY A 29 44.743 8.274 -0.104 1.00 0.51 N ATOM 336 CA GLY A 29 43.976 8.530 1.147 1.00 0.57 C ATOM 337 C GLY A 29 43.871 7.237 1.959 1.00 0.55 C ATOM 338 O GLY A 29 43.280 7.207 3.020 1.00 0.65 O ATOM 339 HA3 GLY A 29 42.976 8.882 0.894 1.00 0.00 H ATOM 340 HA2 GLY A 29 44.488 9.289 1.738 1.00 0.00 H ATOM 341 H GLY A 29 45.773 8.133 -0.063 1.00 0.00 H ATOM 342 N GLU A 30 44.439 6.167 1.471 1.00 0.48 N ATOM 343 CA GLU A 30 44.368 4.881 2.220 1.00 0.50 C ATOM 344 C GLU A 30 45.450 4.863 3.301 1.00 0.41 C ATOM 345 O GLU A 30 46.603 5.146 3.044 1.00 0.44 O ATOM 346 CB GLU A 30 44.592 3.714 1.256 1.00 0.57 C ATOM 347 CG GLU A 30 44.441 2.392 2.011 1.00 0.65 C ATOM 348 CD GLU A 30 43.860 1.331 1.075 1.00 0.70 C ATOM 349 OE1 GLU A 30 44.100 1.426 -0.117 1.00 0.77 O ATOM 350 OE2 GLU A 30 43.184 0.442 1.566 1.00 1.21 O ATOM 351 HA GLU A 30 43.386 4.784 2.684 1.00 0.00 H ATOM 352 HB2 GLU A 30 43.857 3.760 0.453 1.00 0.00 H ATOM 353 HB3 GLU A 30 45.595 3.779 0.833 1.00 0.00 H ATOM 354 HG2 GLU A 30 45.417 2.065 2.369 1.00 0.00 H ATOM 355 HG3 GLU A 30 43.772 2.533 2.860 1.00 0.00 H ATOM 356 H GLU A 30 44.940 6.213 0.561 1.00 0.00 H ATOM 357 N ARG A 31 45.088 4.533 4.510 1.00 0.49 N ATOM 358 CA ARG A 31 46.097 4.498 5.605 1.00 0.47 C ATOM 359 C ARG A 31 46.834 3.158 5.576 1.00 0.40 C ATOM 360 O ARG A 31 46.237 2.114 5.404 1.00 0.53 O ATOM 361 CB ARG A 31 45.394 4.664 6.954 1.00 0.62 C ATOM 362 CG ARG A 31 45.264 6.152 7.283 1.00 0.92 C ATOM 363 CD ARG A 31 45.129 6.330 8.796 1.00 1.34 C ATOM 364 NE ARG A 31 43.748 6.788 9.120 1.00 1.97 N ATOM 365 CZ ARG A 31 43.410 8.036 8.934 1.00 2.62 C ATOM 366 NH1 ARG A 31 44.280 8.889 8.463 1.00 2.92 N ATOM 367 NH2 ARG A 31 42.200 8.431 9.221 1.00 3.49 N ATOM 368 HA ARG A 31 46.811 5.309 5.466 1.00 0.00 H ATOM 369 HB2 ARG A 31 44.402 4.215 6.905 1.00 0.00 H ATOM 370 HB3 ARG A 31 45.977 4.170 7.731 1.00 0.00 H ATOM 371 HG2 ARG A 31 46.150 6.681 6.932 1.00 0.00 H ATOM 372 HG3 ARG A 31 44.381 6.558 6.789 1.00 0.00 H ATOM 373 HD2 ARG A 31 45.849 7.072 9.141 1.00 0.00 H ATOM 374 HD3 ARG A 31 45.323 5.379 9.293 1.00 0.00 H ATOM 375 HE ARG A 31 43.052 6.112 9.495 1.00 0.00 H ATOM 376 HH12 ARG A 31 44.008 9.882 8.316 1.00 0.00 H ATOM 377 HH11 ARG A 31 45.245 8.575 8.235 1.00 0.00 H ATOM 378 HH22 ARG A 31 41.929 9.424 9.074 1.00 0.00 H ATOM 379 HH21 ARG A 31 41.507 7.753 9.597 1.00 0.00 H ATOM 380 H ARG A 31 44.096 4.295 4.709 1.00 0.00 H ATOM 381 N LEU A 32 48.128 3.178 5.742 1.00 0.36 N ATOM 382 CA LEU A 32 48.901 1.905 5.724 1.00 0.36 C ATOM 383 C LEU A 32 49.873 1.883 6.905 1.00 0.35 C ATOM 384 O LEU A 32 50.654 2.794 7.095 1.00 0.50 O ATOM 385 CB LEU A 32 49.686 1.803 4.416 1.00 0.45 C ATOM 386 CG LEU A 32 48.716 1.592 3.253 1.00 0.63 C ATOM 387 CD1 LEU A 32 48.835 2.758 2.270 1.00 0.92 C ATOM 388 CD2 LEU A 32 49.060 0.285 2.535 1.00 0.87 C ATOM 389 HA LEU A 32 48.215 1.062 5.802 1.00 0.00 H ATOM 390 HB2 LEU A 32 50.249 2.723 4.257 1.00 0.00 H ATOM 391 HB3 LEU A 32 50.376 0.961 4.471 1.00 0.00 H ATOM 392 HG LEU A 32 47.696 1.542 3.635 1.00 0.00 H ATOM 393 HD21 LEU A 32 50.080 0.339 2.154 1.00 0.00 H ATOM 394 HD22 LEU A 32 48.976 -0.546 3.235 1.00 0.00 H ATOM 395 HD23 LEU A 32 48.369 0.135 1.706 1.00 0.00 H ATOM 396 HD11 LEU A 32 48.592 3.689 2.782 1.00 0.00 H ATOM 397 HD12 LEU A 32 49.855 2.807 1.888 1.00 0.00 H ATOM 398 HD13 LEU A 32 48.143 2.606 1.442 1.00 0.00 H ATOM 399 H LEU A 32 48.620 4.083 5.887 1.00 0.00 H ATOM 400 N GLN A 33 49.832 0.850 7.700 1.00 0.29 N ATOM 401 CA GLN A 33 50.755 0.773 8.866 1.00 0.31 C ATOM 402 C GLN A 33 52.145 0.353 8.387 1.00 0.32 C ATOM 403 O GLN A 33 52.401 -0.809 8.137 1.00 0.57 O ATOM 404 CB GLN A 33 50.227 -0.256 9.868 1.00 0.36 C ATOM 405 CG GLN A 33 50.580 0.188 11.288 1.00 0.93 C ATOM 406 CD GLN A 33 49.888 -0.730 12.298 1.00 1.29 C ATOM 407 OE1 GLN A 33 49.624 -1.880 12.009 1.00 2.16 O ATOM 408 NE2 GLN A 33 49.581 -0.267 13.478 1.00 1.72 N ATOM 409 HA GLN A 33 50.816 1.749 9.347 1.00 0.00 H ATOM 410 HB2 GLN A 33 49.144 -0.336 9.771 1.00 0.00 H ATOM 411 HB3 GLN A 33 50.681 -1.226 9.667 1.00 0.00 H ATOM 412 HG2 GLN A 33 51.660 0.134 11.428 1.00 0.00 H ATOM 413 HG3 GLN A 33 50.246 1.214 11.441 1.00 0.00 H ATOM 414 HE22 GLN A 33 49.807 0.718 13.725 1.00 0.00 H ATOM 415 HE21 GLN A 33 49.110 -0.882 14.172 1.00 0.00 H ATOM 416 H GLN A 33 49.155 0.081 7.520 1.00 0.00 H ATOM 417 N ILE A 34 53.045 1.288 8.255 1.00 0.33 N ATOM 418 CA ILE A 34 54.417 0.939 7.790 1.00 0.34 C ATOM 419 C ILE A 34 54.997 -0.154 8.689 1.00 0.36 C ATOM 420 O ILE A 34 54.659 -0.262 9.851 1.00 0.58 O ATOM 421 CB ILE A 34 55.309 2.182 7.851 1.00 0.38 C ATOM 422 CG1 ILE A 34 54.923 3.141 6.723 1.00 0.39 C ATOM 423 CG2 ILE A 34 56.774 1.770 7.686 1.00 0.46 C ATOM 424 CD1 ILE A 34 54.988 2.405 5.384 1.00 0.46 C ATOM 425 HA ILE A 34 54.372 0.577 6.763 1.00 0.00 H ATOM 426 HB ILE A 34 55.176 2.676 8.813 1.00 0.00 H ATOM 427 HG12 ILE A 34 53.910 3.507 6.888 1.00 0.00 H ATOM 428 HG13 ILE A 34 55.615 3.983 6.709 1.00 0.00 H ATOM 429 HD11 ILE A 34 56.002 2.040 5.220 1.00 0.00 H ATOM 430 HD12 ILE A 34 54.295 1.563 5.399 1.00 0.00 H ATOM 431 HD13 ILE A 34 54.713 3.089 4.581 1.00 0.00 H ATOM 432 HG21 ILE A 34 57.050 1.085 8.488 1.00 0.00 H ATOM 433 HG22 ILE A 34 56.905 1.276 6.723 1.00 0.00 H ATOM 434 HG23 ILE A 34 57.407 2.657 7.730 1.00 0.00 H ATOM 435 H ILE A 34 52.805 2.276 8.474 1.00 0.00 H ATOM 436 N VAL A 35 55.871 -0.963 8.159 1.00 0.36 N ATOM 437 CA VAL A 35 56.479 -2.050 8.978 1.00 0.38 C ATOM 438 C VAL A 35 58.000 -1.933 8.918 1.00 0.41 C ATOM 439 O VAL A 35 58.639 -1.490 9.852 1.00 0.51 O ATOM 440 CB VAL A 35 56.053 -3.410 8.421 1.00 0.36 C ATOM 441 CG1 VAL A 35 56.650 -4.523 9.284 1.00 0.42 C ATOM 442 CG2 VAL A 35 54.526 -3.514 8.443 1.00 0.39 C ATOM 443 HA VAL A 35 56.143 -1.960 10.011 1.00 0.00 H ATOM 444 HB VAL A 35 56.411 -3.511 7.396 1.00 0.00 H ATOM 445 HG11 VAL A 35 57.737 -4.448 9.270 1.00 0.00 H ATOM 446 HG12 VAL A 35 56.290 -4.420 10.308 1.00 0.00 H ATOM 447 HG13 VAL A 35 56.346 -5.492 8.887 1.00 0.00 H ATOM 448 HG21 VAL A 35 54.171 -3.413 9.469 1.00 0.00 H ATOM 449 HG22 VAL A 35 54.100 -2.720 7.830 1.00 0.00 H ATOM 450 HG23 VAL A 35 54.223 -4.483 8.046 1.00 0.00 H ATOM 451 H VAL A 35 56.145 -0.850 7.162 1.00 0.00 H ATOM 452 N ASN A 36 58.582 -2.323 7.822 1.00 0.39 N ATOM 453 CA ASN A 36 60.062 -2.234 7.688 1.00 0.47 C ATOM 454 C ASN A 36 60.408 -1.161 6.656 1.00 0.41 C ATOM 455 O ASN A 36 60.113 -1.296 5.484 1.00 0.42 O ATOM 456 CB ASN A 36 60.617 -3.584 7.230 1.00 0.59 C ATOM 457 CG ASN A 36 61.792 -3.983 8.124 1.00 1.07 C ATOM 458 OD1 ASN A 36 62.329 -3.164 8.843 1.00 1.81 O ATOM 459 ND2 ASN A 36 62.218 -5.216 8.110 1.00 1.66 N ATOM 460 HA ASN A 36 60.502 -1.973 8.650 1.00 0.00 H ATOM 461 HB2 ASN A 36 59.835 -4.340 7.298 1.00 0.00 H ATOM 462 HB3 ASN A 36 60.956 -3.506 6.197 1.00 0.00 H ATOM 463 HD22 ASN A 36 61.759 -5.918 7.495 1.00 0.00 H ATOM 464 HD21 ASN A 36 63.017 -5.497 8.714 1.00 0.00 H ATOM 465 H ASN A 36 58.012 -2.698 7.037 1.00 0.00 H ATOM 466 N ASN A 37 61.025 -0.093 7.081 1.00 0.45 N ATOM 467 CA ASN A 37 61.383 0.990 6.124 1.00 0.47 C ATOM 468 C ASN A 37 62.880 1.289 6.223 1.00 0.54 C ATOM 469 O ASN A 37 63.290 2.428 6.318 1.00 0.77 O ATOM 470 CB ASN A 37 60.589 2.252 6.464 1.00 0.57 C ATOM 471 CG ASN A 37 60.665 2.511 7.969 1.00 0.93 C ATOM 472 OD1 ASN A 37 60.134 1.752 8.755 1.00 1.74 O ATOM 473 ND2 ASN A 37 61.308 3.558 8.407 1.00 1.44 N ATOM 474 HA ASN A 37 61.144 0.670 5.110 1.00 0.00 H ATOM 475 HB2 ASN A 37 61.010 3.102 5.927 1.00 0.00 H ATOM 476 HB3 ASN A 37 59.548 2.117 6.170 1.00 0.00 H ATOM 477 HD22 ASN A 37 61.763 4.208 7.734 1.00 0.00 H ATOM 478 HD21 ASN A 37 61.366 3.743 9.429 1.00 0.00 H ATOM 479 H ASN A 37 61.267 0.002 8.088 1.00 0.00 H ATOM 480 N THR A 38 63.700 0.275 6.200 1.00 0.66 N ATOM 481 CA THR A 38 65.168 0.505 6.291 1.00 0.77 C ATOM 482 C THR A 38 65.878 -0.298 5.199 1.00 0.97 C ATOM 483 O THR A 38 67.086 -0.422 5.191 1.00 1.31 O ATOM 484 CB THR A 38 65.671 0.057 7.666 1.00 0.91 C ATOM 485 OG1 THR A 38 67.061 0.333 7.772 1.00 1.09 O ATOM 486 CG2 THR A 38 65.431 -1.443 7.836 1.00 1.16 C ATOM 487 HA THR A 38 65.379 1.566 6.156 1.00 0.00 H ATOM 488 HB THR A 38 65.133 0.598 8.444 1.00 0.00 H ATOM 489 HG1 THR A 38 67.549 -0.158 7.064 1.00 0.00 H ATOM 490 HG23 THR A 38 64.364 -1.651 7.754 1.00 0.00 H ATOM 491 HG21 THR A 38 65.969 -1.986 7.059 1.00 0.00 H ATOM 492 HG22 THR A 38 65.790 -1.758 8.816 1.00 0.00 H ATOM 493 H THR A 38 63.329 -0.693 6.118 1.00 0.00 H ATOM 494 N GLU A 39 65.136 -0.843 4.273 1.00 1.00 N ATOM 495 CA GLU A 39 65.769 -1.634 3.182 1.00 1.26 C ATOM 496 C GLU A 39 66.129 -0.702 2.026 1.00 0.91 C ATOM 497 O GLU A 39 67.277 -0.578 1.647 1.00 1.43 O ATOM 498 CB GLU A 39 64.791 -2.704 2.690 1.00 1.64 C ATOM 499 CG GLU A 39 64.800 -3.887 3.661 1.00 2.26 C ATOM 500 CD GLU A 39 64.624 -5.191 2.880 1.00 2.89 C ATOM 501 OE1 GLU A 39 64.063 -5.139 1.798 1.00 3.46 O ATOM 502 OE2 GLU A 39 65.054 -6.218 3.377 1.00 3.38 O ATOM 503 HA GLU A 39 66.671 -2.116 3.558 1.00 0.00 H ATOM 504 HB2 GLU A 39 63.787 -2.283 2.639 1.00 0.00 H ATOM 505 HB3 GLU A 39 65.092 -3.044 1.699 1.00 0.00 H ATOM 506 HG2 GLU A 39 65.749 -3.910 4.197 1.00 0.00 H ATOM 507 HG3 GLU A 39 63.983 -3.778 4.375 1.00 0.00 H ATOM 508 H GLU A 39 64.103 -0.725 4.298 1.00 0.00 H ATOM 509 N GLY A 40 65.156 -0.044 1.467 1.00 0.71 N ATOM 510 CA GLY A 40 65.436 0.885 0.336 1.00 0.57 C ATOM 511 C GLY A 40 64.284 1.880 0.191 1.00 0.46 C ATOM 512 O GLY A 40 63.870 2.508 1.146 1.00 0.61 O ATOM 513 HA3 GLY A 40 65.540 0.313 -0.586 1.00 0.00 H ATOM 514 HA2 GLY A 40 66.361 1.427 0.532 1.00 0.00 H ATOM 515 H GLY A 40 64.182 -0.166 1.810 1.00 0.00 H ATOM 516 N ASP A 41 63.764 2.032 -0.996 1.00 0.38 N ATOM 517 CA ASP A 41 62.641 2.990 -1.200 1.00 0.37 C ATOM 518 C ASP A 41 61.308 2.271 -0.985 1.00 0.35 C ATOM 519 O ASP A 41 60.272 2.892 -0.861 1.00 0.59 O ATOM 520 CB ASP A 41 62.696 3.548 -2.623 1.00 0.50 C ATOM 521 CG ASP A 41 63.867 4.524 -2.744 1.00 0.88 C ATOM 522 OD1 ASP A 41 64.991 4.061 -2.846 1.00 1.66 O ATOM 523 OD2 ASP A 41 63.620 5.719 -2.732 1.00 1.43 O ATOM 524 HA ASP A 41 62.731 3.808 -0.486 1.00 0.00 H ATOM 525 HB2 ASP A 41 62.831 2.729 -3.330 1.00 0.00 H ATOM 526 HB3 ASP A 41 61.765 4.069 -2.846 1.00 0.00 H ATOM 527 H ASP A 41 64.133 1.485 -1.800 1.00 0.00 H ATOM 528 N TRP A 42 61.322 0.968 -0.940 1.00 0.26 N ATOM 529 CA TRP A 42 60.050 0.221 -0.731 1.00 0.22 C ATOM 530 C TRP A 42 60.000 -0.300 0.707 1.00 0.20 C ATOM 531 O TRP A 42 60.979 -0.785 1.237 1.00 0.25 O ATOM 532 CB TRP A 42 59.975 -0.950 -1.712 1.00 0.24 C ATOM 533 CG TRP A 42 59.711 -0.423 -3.087 1.00 0.23 C ATOM 534 CD1 TRP A 42 60.596 0.278 -3.832 1.00 0.25 C ATOM 535 CD2 TRP A 42 58.499 -0.535 -3.889 1.00 0.24 C ATOM 536 NE1 TRP A 42 60.009 0.597 -5.043 1.00 0.26 N ATOM 537 CE2 TRP A 42 58.715 0.120 -5.125 1.00 0.25 C ATOM 538 CE3 TRP A 42 57.248 -1.137 -3.668 1.00 0.27 C ATOM 539 CZ2 TRP A 42 57.723 0.176 -6.107 1.00 0.28 C ATOM 540 CZ3 TRP A 42 56.248 -1.082 -4.653 1.00 0.31 C ATOM 541 CH2 TRP A 42 56.485 -0.426 -5.870 1.00 0.31 C ATOM 542 HA TRP A 42 59.203 0.885 -0.904 1.00 0.00 H ATOM 543 HB2 TRP A 42 60.920 -1.493 -1.705 1.00 0.00 H ATOM 544 HB3 TRP A 42 59.169 -1.622 -1.418 1.00 0.00 H ATOM 545 HE1 TRP A 42 60.484 1.131 -5.799 1.00 0.00 H ATOM 546 HD1 TRP A 42 61.607 0.548 -3.527 1.00 0.00 H ATOM 547 HZ2 TRP A 42 57.914 0.686 -7.051 1.00 0.00 H ATOM 548 HH2 TRP A 42 55.704 -0.386 -6.630 1.00 0.00 H ATOM 549 HZ3 TRP A 42 55.282 -1.552 -4.470 1.00 0.00 H ATOM 550 HE3 TRP A 42 57.053 -1.650 -2.726 1.00 0.00 H ATOM 551 H TRP A 42 62.218 0.452 -1.050 1.00 0.00 H ATOM 552 N TRP A 43 58.866 -0.191 1.343 1.00 0.25 N ATOM 553 CA TRP A 43 58.745 -0.663 2.751 1.00 0.26 C ATOM 554 C TRP A 43 57.597 -1.668 2.857 1.00 0.27 C ATOM 555 O TRP A 43 56.753 -1.751 1.989 1.00 0.30 O ATOM 556 CB TRP A 43 58.445 0.536 3.649 1.00 0.26 C ATOM 557 CG TRP A 43 59.409 1.637 3.356 1.00 0.26 C ATOM 558 CD1 TRP A 43 60.700 1.478 2.981 1.00 0.28 C ATOM 559 CD2 TRP A 43 59.172 3.065 3.411 1.00 0.28 C ATOM 560 NE1 TRP A 43 61.269 2.727 2.804 1.00 0.30 N ATOM 561 CE2 TRP A 43 60.362 3.739 3.057 1.00 0.30 C ATOM 562 CE3 TRP A 43 58.043 3.827 3.732 1.00 0.31 C ATOM 563 CZ2 TRP A 43 60.427 5.133 3.024 1.00 0.33 C ATOM 564 CZ3 TRP A 43 58.099 5.229 3.700 1.00 0.35 C ATOM 565 CH2 TRP A 43 59.290 5.882 3.346 1.00 0.35 C ATOM 566 HA TRP A 43 59.675 -1.140 3.060 1.00 0.00 H ATOM 567 HB2 TRP A 43 57.429 0.884 3.462 1.00 0.00 H ATOM 568 HB3 TRP A 43 58.540 0.239 4.694 1.00 0.00 H ATOM 569 HE1 TRP A 43 62.256 2.885 2.516 1.00 0.00 H ATOM 570 HD1 TRP A 43 61.208 0.524 2.841 1.00 0.00 H ATOM 571 HZ2 TRP A 43 61.356 5.634 2.750 1.00 0.00 H ATOM 572 HH2 TRP A 43 59.329 6.971 3.322 1.00 0.00 H ATOM 573 HZ3 TRP A 43 57.214 5.813 3.951 1.00 0.00 H ATOM 574 HE3 TRP A 43 57.114 3.328 4.009 1.00 0.00 H ATOM 575 H TRP A 43 58.043 0.227 0.865 1.00 0.00 H ATOM 576 N LEU A 44 57.547 -2.426 3.917 1.00 0.27 N ATOM 577 CA LEU A 44 56.439 -3.409 4.069 1.00 0.30 C ATOM 578 C LEU A 44 55.282 -2.742 4.815 1.00 0.32 C ATOM 579 O LEU A 44 55.410 -2.365 5.962 1.00 0.55 O ATOM 580 CB LEU A 44 56.932 -4.625 4.855 1.00 0.34 C ATOM 581 CG LEU A 44 55.871 -5.728 4.812 1.00 0.38 C ATOM 582 CD1 LEU A 44 55.770 -6.295 3.394 1.00 1.15 C ATOM 583 CD2 LEU A 44 56.267 -6.848 5.775 1.00 0.93 C ATOM 584 HA LEU A 44 56.100 -3.738 3.087 1.00 0.00 H ATOM 585 HB2 LEU A 44 57.857 -4.993 4.412 1.00 0.00 H ATOM 586 HB3 LEU A 44 57.116 -4.338 5.890 1.00 0.00 H ATOM 587 HG LEU A 44 54.907 -5.312 5.104 1.00 0.00 H ATOM 588 HD21 LEU A 44 57.232 -7.257 5.477 1.00 0.00 H ATOM 589 HD22 LEU A 44 56.337 -6.448 6.786 1.00 0.00 H ATOM 590 HD23 LEU A 44 55.513 -7.634 5.746 1.00 0.00 H ATOM 591 HD11 LEU A 44 55.491 -5.498 2.705 1.00 0.00 H ATOM 592 HD12 LEU A 44 56.734 -6.710 3.100 1.00 0.00 H ATOM 593 HD13 LEU A 44 55.013 -7.079 3.371 1.00 0.00 H ATOM 594 H LEU A 44 58.278 -2.344 4.653 1.00 0.00 H ATOM 595 N ALA A 45 54.156 -2.582 4.174 1.00 0.29 N ATOM 596 CA ALA A 45 53.008 -1.926 4.859 1.00 0.30 C ATOM 597 C ALA A 45 51.941 -2.965 5.205 1.00 0.27 C ATOM 598 O ALA A 45 51.836 -4.000 4.577 1.00 0.36 O ATOM 599 CB ALA A 45 52.403 -0.865 3.938 1.00 0.44 C ATOM 600 HA ALA A 45 53.362 -1.457 5.777 1.00 0.00 H ATOM 601 HB1 ALA A 45 53.160 -0.118 3.700 1.00 0.00 H ATOM 602 HB2 ALA A 45 52.056 -1.338 3.019 1.00 0.00 H ATOM 603 HB3 ALA A 45 51.563 -0.386 4.441 1.00 0.00 H ATOM 604 H ALA A 45 54.061 -2.910 3.192 1.00 0.00 H ATOM 605 N HIS A 46 51.144 -2.688 6.201 1.00 0.29 N ATOM 606 CA HIS A 46 50.075 -3.646 6.597 1.00 0.32 C ATOM 607 C HIS A 46 48.719 -2.937 6.532 1.00 0.37 C ATOM 608 O HIS A 46 48.439 -2.041 7.304 1.00 0.43 O ATOM 609 CB HIS A 46 50.336 -4.136 8.026 1.00 0.44 C ATOM 610 CG HIS A 46 49.099 -4.799 8.571 1.00 0.50 C ATOM 611 ND1 HIS A 46 48.798 -6.127 8.315 1.00 0.66 N ATOM 612 CD2 HIS A 46 48.079 -4.328 9.360 1.00 0.73 C ATOM 613 CE1 HIS A 46 47.639 -6.407 8.939 1.00 0.71 C ATOM 614 NE2 HIS A 46 47.158 -5.346 9.591 1.00 0.75 N ATOM 615 HA HIS A 46 50.072 -4.500 5.920 1.00 0.00 H ATOM 616 HB2 HIS A 46 51.158 -4.852 8.019 1.00 0.00 H ATOM 617 HB3 HIS A 46 50.600 -3.288 8.657 1.00 0.00 H ATOM 618 HD2 HIS A 46 48.002 -3.312 9.747 1.00 0.00 H ATOM 619 HE1 HIS A 46 47.152 -7.382 8.915 1.00 0.00 H ATOM 620 H HIS A 46 51.256 -1.794 6.720 1.00 0.00 H ATOM 621 N SER A 47 47.876 -3.330 5.617 1.00 0.48 N ATOM 622 CA SER A 47 46.542 -2.676 5.504 1.00 0.62 C ATOM 623 C SER A 47 45.710 -2.998 6.747 1.00 0.71 C ATOM 624 O SER A 47 45.574 -4.141 7.136 1.00 0.77 O ATOM 625 CB SER A 47 45.823 -3.197 4.259 1.00 0.77 C ATOM 626 OG SER A 47 46.556 -2.820 3.101 1.00 1.16 O ATOM 627 HA SER A 47 46.671 -1.597 5.423 1.00 0.00 H ATOM 628 HB2 SER A 47 44.821 -2.770 4.211 1.00 0.00 H ATOM 629 HB3 SER A 47 45.752 -4.284 4.307 1.00 0.00 H ATOM 630 HG SER A 47 46.092 -3.157 2.294 1.00 0.00 H ATOM 631 H SER A 47 48.135 -4.099 4.967 1.00 0.00 H ATOM 632 N LEU A 48 45.150 -1.999 7.372 1.00 0.84 N ATOM 633 CA LEU A 48 44.327 -2.248 8.588 1.00 1.00 C ATOM 634 C LEU A 48 42.871 -2.477 8.179 1.00 1.17 C ATOM 635 O LEU A 48 42.069 -2.967 8.949 1.00 1.35 O ATOM 636 CB LEU A 48 44.412 -1.037 9.519 1.00 1.13 C ATOM 637 CG LEU A 48 45.847 -0.882 10.027 1.00 1.09 C ATOM 638 CD1 LEU A 48 46.021 0.501 10.657 1.00 1.31 C ATOM 639 CD2 LEU A 48 46.134 -1.959 11.075 1.00 1.09 C ATOM 640 HA LEU A 48 44.702 -3.130 9.106 1.00 0.00 H ATOM 641 HB2 LEU A 48 44.120 -0.139 8.975 1.00 0.00 H ATOM 642 HB3 LEU A 48 43.741 -1.181 10.365 1.00 0.00 H ATOM 643 HG LEU A 48 46.541 -0.990 9.193 1.00 0.00 H ATOM 644 HD21 LEU A 48 45.439 -1.849 11.907 1.00 0.00 H ATOM 645 HD22 LEU A 48 46.011 -2.944 10.625 1.00 0.00 H ATOM 646 HD23 LEU A 48 47.156 -1.849 11.437 1.00 0.00 H ATOM 647 HD11 LEU A 48 45.816 1.268 9.910 1.00 0.00 H ATOM 648 HD12 LEU A 48 45.327 0.609 11.491 1.00 0.00 H ATOM 649 HD13 LEU A 48 47.044 0.608 11.018 1.00 0.00 H ATOM 650 H LEU A 48 45.278 -1.028 7.021 1.00 0.00 H ATOM 651 N THR A 49 42.522 -2.125 6.972 1.00 1.35 N ATOM 652 CA THR A 49 41.118 -2.324 6.515 1.00 1.57 C ATOM 653 C THR A 49 40.795 -3.819 6.497 1.00 1.55 C ATOM 654 O THR A 49 39.828 -4.263 7.084 1.00 1.67 O ATOM 655 CB THR A 49 40.954 -1.750 5.105 1.00 1.84 C ATOM 656 OG1 THR A 49 41.716 -0.557 4.990 1.00 1.98 O ATOM 657 CG2 THR A 49 39.478 -1.442 4.846 1.00 2.08 C ATOM 658 HA THR A 49 40.438 -1.813 7.197 1.00 0.00 H ATOM 659 HB THR A 49 41.305 -2.478 4.373 1.00 0.00 H ATOM 660 HG1 THR A 49 41.610 -0.186 4.078 1.00 0.00 H ATOM 661 HG23 THR A 49 38.896 -2.359 4.935 1.00 0.00 H ATOM 662 HG21 THR A 49 39.126 -0.714 5.577 1.00 0.00 H ATOM 663 HG22 THR A 49 39.364 -1.034 3.842 1.00 0.00 H ATOM 664 H THR A 49 43.224 -1.706 6.329 1.00 0.00 H ATOM 665 N THR A 50 41.597 -4.600 5.827 1.00 1.55 N ATOM 666 CA THR A 50 41.336 -6.066 5.773 1.00 1.66 C ATOM 667 C THR A 50 42.322 -6.793 6.690 1.00 1.43 C ATOM 668 O THR A 50 42.000 -7.798 7.292 1.00 1.78 O ATOM 669 CB THR A 50 41.513 -6.563 4.336 1.00 1.91 C ATOM 670 OG1 THR A 50 41.546 -5.451 3.453 1.00 2.37 O ATOM 671 CG2 THR A 50 40.347 -7.480 3.964 1.00 2.59 C ATOM 672 HA THR A 50 40.317 -6.267 6.103 1.00 0.00 H ATOM 673 HB THR A 50 42.447 -7.118 4.255 1.00 0.00 H ATOM 674 HG1 THR A 50 41.660 -5.772 2.524 1.00 0.00 H ATOM 675 HG23 THR A 50 40.325 -8.332 4.644 1.00 0.00 H ATOM 676 HG21 THR A 50 39.411 -6.926 4.043 1.00 0.00 H ATOM 677 HG22 THR A 50 40.476 -7.833 2.941 1.00 0.00 H ATOM 678 H THR A 50 42.418 -4.199 5.331 1.00 0.00 H ATOM 679 N GLY A 51 43.522 -6.292 6.800 1.00 1.09 N ATOM 680 CA GLY A 51 44.528 -6.955 7.678 1.00 0.94 C ATOM 681 C GLY A 51 45.424 -7.863 6.834 1.00 0.77 C ATOM 682 O GLY A 51 45.512 -9.053 7.064 1.00 0.95 O ATOM 683 HA3 GLY A 51 44.015 -7.551 8.433 1.00 0.00 H ATOM 684 HA2 GLY A 51 45.138 -6.197 8.168 1.00 0.00 H ATOM 685 H GLY A 51 43.776 -5.431 6.275 1.00 0.00 H ATOM 686 N GLN A 52 46.091 -7.311 5.856 1.00 0.64 N ATOM 687 CA GLN A 52 46.981 -8.143 4.998 1.00 0.57 C ATOM 688 C GLN A 52 48.329 -7.439 4.829 1.00 0.47 C ATOM 689 O GLN A 52 48.423 -6.231 4.909 1.00 0.54 O ATOM 690 CB GLN A 52 46.331 -8.335 3.626 1.00 0.70 C ATOM 691 CG GLN A 52 45.267 -9.432 3.711 1.00 1.00 C ATOM 692 CD GLN A 52 45.424 -10.389 2.528 1.00 1.44 C ATOM 693 OE1 GLN A 52 46.396 -11.113 2.442 1.00 2.00 O ATOM 694 NE2 GLN A 52 44.501 -10.424 1.606 1.00 2.14 N ATOM 695 HA GLN A 52 47.134 -9.115 5.467 1.00 0.00 H ATOM 696 HB2 GLN A 52 45.865 -7.401 3.311 1.00 0.00 H ATOM 697 HB3 GLN A 52 47.092 -8.623 2.901 1.00 0.00 H ATOM 698 HG2 GLN A 52 45.388 -9.984 4.643 1.00 0.00 H ATOM 699 HG3 GLN A 52 44.276 -8.980 3.684 1.00 0.00 H ATOM 700 HE22 GLN A 52 43.669 -9.804 1.679 1.00 0.00 H ATOM 701 HE21 GLN A 52 44.598 -11.071 0.798 1.00 0.00 H ATOM 702 H GLN A 52 46.001 -6.291 5.676 1.00 0.00 H ATOM 703 N THR A 53 49.374 -8.186 4.594 1.00 0.48 N ATOM 704 CA THR A 53 50.714 -7.557 4.419 1.00 0.43 C ATOM 705 C THR A 53 50.959 -7.295 2.932 1.00 0.35 C ATOM 706 O THR A 53 50.363 -7.917 2.075 1.00 0.45 O ATOM 707 CB THR A 53 51.796 -8.500 4.958 1.00 0.59 C ATOM 708 OG1 THR A 53 51.791 -8.457 6.378 1.00 0.83 O ATOM 709 CG2 THR A 53 53.169 -8.066 4.438 1.00 0.59 C ATOM 710 HA THR A 53 50.750 -6.615 4.966 1.00 0.00 H ATOM 711 HB THR A 53 51.591 -9.516 4.621 1.00 0.00 H ATOM 712 HG1 THR A 53 52.489 -9.065 6.728 1.00 0.00 H ATOM 713 HG23 THR A 53 53.171 -8.100 3.349 1.00 0.00 H ATOM 714 HG21 THR A 53 53.378 -7.050 4.772 1.00 0.00 H ATOM 715 HG22 THR A 53 53.933 -8.741 4.825 1.00 0.00 H ATOM 716 H THR A 53 49.271 -9.219 4.529 1.00 0.00 H ATOM 717 N GLY A 54 51.834 -6.381 2.618 1.00 0.32 N ATOM 718 CA GLY A 54 52.116 -6.087 1.186 1.00 0.38 C ATOM 719 C GLY A 54 53.089 -4.913 1.080 1.00 0.33 C ATOM 720 O GLY A 54 52.803 -3.813 1.513 1.00 0.32 O ATOM 721 HA3 GLY A 54 51.185 -5.833 0.678 1.00 0.00 H ATOM 722 HA2 GLY A 54 52.557 -6.966 0.716 1.00 0.00 H ATOM 723 H GLY A 54 52.334 -5.859 3.366 1.00 0.00 H ATOM 724 N TYR A 55 54.237 -5.135 0.500 1.00 0.34 N ATOM 725 CA TYR A 55 55.221 -4.036 0.354 1.00 0.33 C ATOM 726 C TYR A 55 54.510 -2.795 -0.190 1.00 0.31 C ATOM 727 O TYR A 55 53.344 -2.833 -0.528 1.00 0.52 O ATOM 728 CB TYR A 55 56.314 -4.470 -0.621 1.00 0.41 C ATOM 729 CG TYR A 55 57.102 -5.615 -0.028 1.00 0.53 C ATOM 730 CD1 TYR A 55 57.660 -5.497 1.252 1.00 1.27 C ATOM 731 CD2 TYR A 55 57.278 -6.796 -0.760 1.00 1.42 C ATOM 732 CE1 TYR A 55 58.392 -6.557 1.797 1.00 1.42 C ATOM 733 CE2 TYR A 55 58.012 -7.856 -0.214 1.00 1.61 C ATOM 734 CZ TYR A 55 58.568 -7.737 1.065 1.00 1.12 C ATOM 735 OH TYR A 55 59.291 -8.782 1.603 1.00 1.45 O ATOM 736 HA TYR A 55 55.667 -3.804 1.321 1.00 0.00 H ATOM 737 HB3 TYR A 55 56.983 -3.631 -0.813 1.00 0.00 H ATOM 738 HB2 TYR A 55 55.858 -4.791 -1.558 1.00 0.00 H ATOM 739 HD2 TYR A 55 56.843 -6.890 -1.755 1.00 0.00 H ATOM 740 HE2 TYR A 55 58.150 -8.774 -0.785 1.00 0.00 H ATOM 741 HE1 TYR A 55 58.826 -6.464 2.793 1.00 0.00 H ATOM 742 HD1 TYR A 55 57.524 -4.579 1.823 1.00 0.00 H ATOM 743 HH TYR A 55 59.609 -8.531 2.506 1.00 0.00 H ATOM 744 H TYR A 55 54.462 -6.084 0.140 1.00 0.00 H ATOM 745 N ILE A 56 55.202 -1.694 -0.275 1.00 0.33 N ATOM 746 CA ILE A 56 54.567 -0.451 -0.792 1.00 0.29 C ATOM 747 C ILE A 56 55.661 0.519 -1.246 1.00 0.25 C ATOM 748 O ILE A 56 56.722 0.569 -0.658 1.00 0.25 O ATOM 749 CB ILE A 56 53.748 0.200 0.323 1.00 0.31 C ATOM 750 CG1 ILE A 56 54.513 0.088 1.643 1.00 0.39 C ATOM 751 CG2 ILE A 56 52.400 -0.513 0.452 1.00 0.38 C ATOM 752 CD1 ILE A 56 54.415 1.410 2.405 1.00 0.84 C ATOM 753 HA ILE A 56 53.915 -0.692 -1.632 1.00 0.00 H ATOM 754 HB ILE A 56 53.579 1.250 0.086 1.00 0.00 H ATOM 755 HG12 ILE A 56 54.082 -0.712 2.246 1.00 0.00 H ATOM 756 HG13 ILE A 56 55.560 -0.137 1.438 1.00 0.00 H ATOM 757 HD11 ILE A 56 54.847 2.209 1.802 1.00 0.00 H ATOM 758 HD12 ILE A 56 53.368 1.633 2.610 1.00 0.00 H ATOM 759 HD13 ILE A 56 54.961 1.327 3.345 1.00 0.00 H ATOM 760 HG21 ILE A 56 51.857 -0.435 -0.490 1.00 0.00 H ATOM 761 HG22 ILE A 56 52.567 -1.563 0.690 1.00 0.00 H ATOM 762 HG23 ILE A 56 51.819 -0.047 1.247 1.00 0.00 H ATOM 763 H ILE A 56 56.200 -1.684 0.019 1.00 0.00 H ATOM 764 N PRO A 57 55.367 1.271 -2.274 1.00 0.24 N ATOM 765 CA PRO A 57 56.309 2.262 -2.820 1.00 0.23 C ATOM 766 C PRO A 57 56.366 3.490 -1.904 1.00 0.21 C ATOM 767 O PRO A 57 55.389 4.188 -1.719 1.00 0.23 O ATOM 768 CB PRO A 57 55.715 2.607 -4.188 1.00 0.25 C ATOM 769 CG PRO A 57 54.216 2.237 -4.119 1.00 0.26 C ATOM 770 CD PRO A 57 54.073 1.206 -2.983 1.00 0.27 C ATOM 771 HA PRO A 57 57.333 1.897 -2.897 1.00 0.00 H ATOM 772 HD3 PRO A 57 53.253 1.474 -2.317 1.00 0.00 H ATOM 773 HD2 PRO A 57 53.901 0.208 -3.385 1.00 0.00 H ATOM 774 HG3 PRO A 57 53.891 1.804 -5.065 1.00 0.00 H ATOM 775 HG2 PRO A 57 53.619 3.123 -3.902 1.00 0.00 H ATOM 776 HB2 PRO A 57 55.832 3.671 -4.392 1.00 0.00 H ATOM 777 HB3 PRO A 57 56.210 2.032 -4.970 1.00 0.00 H ATOM 778 N SER A 58 57.504 3.743 -1.315 1.00 0.23 N ATOM 779 CA SER A 58 57.635 4.905 -0.394 1.00 0.25 C ATOM 780 C SER A 58 57.469 6.218 -1.161 1.00 0.26 C ATOM 781 O SER A 58 57.050 7.216 -0.609 1.00 0.29 O ATOM 782 CB SER A 58 59.017 4.870 0.250 1.00 0.30 C ATOM 783 OG SER A 58 59.999 5.201 -0.724 1.00 0.71 O ATOM 784 HA SER A 58 56.859 4.845 0.369 1.00 0.00 H ATOM 785 HB2 SER A 58 59.212 3.871 0.639 1.00 0.00 H ATOM 786 HB3 SER A 58 59.057 5.591 1.067 1.00 0.00 H ATOM 787 HG SER A 58 59.962 4.545 -1.465 1.00 0.00 H ATOM 788 H SER A 58 58.324 3.128 -1.491 1.00 0.00 H ATOM 789 N ASN A 59 57.797 6.234 -2.422 1.00 0.28 N ATOM 790 CA ASN A 59 57.661 7.487 -3.205 1.00 0.33 C ATOM 791 C ASN A 59 56.177 7.812 -3.388 1.00 0.35 C ATOM 792 O ASN A 59 55.816 8.885 -3.831 1.00 0.46 O ATOM 793 CB ASN A 59 58.311 7.284 -4.570 1.00 0.41 C ATOM 794 CG ASN A 59 57.467 6.303 -5.379 1.00 0.44 C ATOM 795 OD1 ASN A 59 56.799 5.459 -4.816 1.00 0.51 O ATOM 796 ND2 ASN A 59 57.473 6.371 -6.683 1.00 0.77 N ATOM 797 HA ASN A 59 58.147 8.310 -2.681 1.00 0.00 H ATOM 798 HB2 ASN A 59 58.367 8.238 -5.094 1.00 0.00 H ATOM 799 HB3 ASN A 59 59.316 6.882 -4.441 1.00 0.00 H ATOM 800 HD22 ASN A 59 58.046 7.094 -7.163 1.00 0.00 H ATOM 801 HD21 ASN A 59 56.905 5.702 -7.241 1.00 0.00 H ATOM 802 H ASN A 59 58.153 5.370 -2.879 1.00 0.00 H ATOM 803 N TYR A 60 55.315 6.889 -3.060 1.00 0.33 N ATOM 804 CA TYR A 60 53.855 7.137 -3.224 1.00 0.35 C ATOM 805 C TYR A 60 53.215 7.390 -1.857 1.00 0.38 C ATOM 806 O TYR A 60 52.086 7.830 -1.764 1.00 0.57 O ATOM 807 CB TYR A 60 53.205 5.908 -3.865 1.00 0.34 C ATOM 808 CG TYR A 60 53.342 5.976 -5.369 1.00 0.29 C ATOM 809 CD1 TYR A 60 54.342 6.765 -5.956 1.00 1.11 C ATOM 810 CD2 TYR A 60 52.475 5.234 -6.179 1.00 1.16 C ATOM 811 CE1 TYR A 60 54.472 6.811 -7.348 1.00 1.13 C ATOM 812 CE2 TYR A 60 52.603 5.283 -7.571 1.00 1.16 C ATOM 813 CZ TYR A 60 53.601 6.071 -8.156 1.00 0.34 C ATOM 814 OH TYR A 60 53.727 6.115 -9.529 1.00 0.41 O ATOM 815 HA TYR A 60 53.706 8.010 -3.859 1.00 0.00 H ATOM 816 HB3 TYR A 60 52.148 5.878 -3.599 1.00 0.00 H ATOM 817 HB2 TYR A 60 53.696 5.007 -3.498 1.00 0.00 H ATOM 818 HD2 TYR A 60 51.699 4.617 -5.725 1.00 0.00 H ATOM 819 HE2 TYR A 60 51.925 4.707 -8.201 1.00 0.00 H ATOM 820 HE1 TYR A 60 55.251 7.423 -7.803 1.00 0.00 H ATOM 821 HD1 TYR A 60 55.019 7.343 -5.327 1.00 0.00 H ATOM 822 HH TYR A 60 54.476 6.715 -9.771 1.00 0.00 H ATOM 823 H TYR A 60 55.648 5.978 -2.683 1.00 0.00 H ATOM 824 N VAL A 61 53.923 7.113 -0.794 1.00 0.28 N ATOM 825 CA VAL A 61 53.343 7.338 0.561 1.00 0.30 C ATOM 826 C VAL A 61 54.125 8.433 1.280 1.00 0.34 C ATOM 827 O VAL A 61 55.207 8.813 0.878 1.00 0.50 O ATOM 828 CB VAL A 61 53.406 6.043 1.377 1.00 0.30 C ATOM 829 CG1 VAL A 61 54.793 5.410 1.245 1.00 0.55 C ATOM 830 CG2 VAL A 61 53.130 6.340 2.852 1.00 0.50 C ATOM 831 HA VAL A 61 52.303 7.645 0.456 1.00 0.00 H ATOM 832 HB VAL A 61 52.652 5.354 0.997 1.00 0.00 H ATOM 833 HG11 VAL A 61 54.990 5.185 0.197 1.00 0.00 H ATOM 834 HG12 VAL A 61 55.545 6.106 1.616 1.00 0.00 H ATOM 835 HG13 VAL A 61 54.828 4.490 1.828 1.00 0.00 H ATOM 836 HG21 VAL A 61 53.879 7.038 3.227 1.00 0.00 H ATOM 837 HG22 VAL A 61 52.138 6.780 2.953 1.00 0.00 H ATOM 838 HG23 VAL A 61 53.177 5.413 3.423 1.00 0.00 H ATOM 839 H VAL A 61 54.888 6.737 -0.893 1.00 0.00 H ATOM 840 N ALA A 62 53.579 8.939 2.346 1.00 0.37 N ATOM 841 CA ALA A 62 54.276 10.012 3.109 1.00 0.40 C ATOM 842 C ALA A 62 53.962 9.860 4.600 1.00 0.38 C ATOM 843 O ALA A 62 52.921 9.347 4.963 1.00 0.50 O ATOM 844 CB ALA A 62 53.795 11.380 2.621 1.00 0.63 C ATOM 845 HA ALA A 62 55.352 9.931 2.954 1.00 0.00 H ATOM 846 HB1 ALA A 62 54.018 11.485 1.559 1.00 0.00 H ATOM 847 HB2 ALA A 62 52.719 11.462 2.777 1.00 0.00 H ATOM 848 HB3 ALA A 62 54.306 12.164 3.180 1.00 0.00 H ATOM 849 H ALA A 62 52.652 8.593 2.667 1.00 0.00 H ATOM 850 N PRO A 63 54.876 10.310 5.420 1.00 0.39 N ATOM 851 CA PRO A 63 54.732 10.240 6.885 1.00 0.47 C ATOM 852 C PRO A 63 53.791 11.341 7.382 1.00 0.55 C ATOM 853 O PRO A 63 54.056 12.516 7.225 1.00 0.81 O ATOM 854 CB PRO A 63 56.156 10.466 7.397 1.00 0.62 C ATOM 855 CG PRO A 63 56.914 11.204 6.267 1.00 0.69 C ATOM 856 CD PRO A 63 56.136 10.932 4.965 1.00 0.55 C ATOM 857 HA PRO A 63 54.306 9.298 7.230 1.00 0.00 H ATOM 858 HD3 PRO A 63 55.938 11.861 4.431 1.00 0.00 H ATOM 859 HD2 PRO A 63 56.691 10.253 4.317 1.00 0.00 H ATOM 860 HG3 PRO A 63 57.932 10.822 6.184 1.00 0.00 H ATOM 861 HG2 PRO A 63 56.944 12.274 6.471 1.00 0.00 H ATOM 862 HB2 PRO A 63 56.140 11.075 8.301 1.00 0.00 H ATOM 863 HB3 PRO A 63 56.636 9.511 7.612 1.00 0.00 H ATOM 864 N SER A 64 52.693 10.969 7.982 1.00 0.68 N ATOM 865 CA SER A 64 51.738 11.993 8.489 1.00 0.85 C ATOM 866 C SER A 64 51.976 12.215 9.984 1.00 1.30 C ATOM 867 O SER A 64 52.181 13.355 10.368 1.00 1.99 O ATOM 868 CB SER A 64 50.305 11.507 8.268 1.00 1.63 C ATOM 869 OG SER A 64 49.440 12.163 9.185 1.00 2.05 O ATOM 870 HA SER A 64 51.891 12.930 7.953 1.00 0.00 H ATOM 871 OXT SER A 64 51.950 11.242 10.719 1.00 2.06 O ATOM 872 HB2 SER A 64 50.257 10.430 8.428 1.00 0.00 H ATOM 873 HB3 SER A 64 49.996 11.736 7.248 1.00 0.00 H ATOM 874 HG SER A 64 49.722 11.954 10.111 1.00 0.00 H ATOM 875 H SER A 64 52.485 9.958 8.106 1.00 0.00 H TER 876 SER A 64 HETATM 877 N ALA A 1 52.477 12.071 -9.058 1.00 0.24 N HETATM 878 CA ALA A 1 53.173 10.870 -8.516 1.00 0.06 C HETATM 879 C ALA A 1 54.338 10.492 -9.439 1.00 0.23 C HETATM 880 O ALA A 1 54.221 10.574 -10.645 1.00 -0.39 O HETATM 881 N ALA A 1 55.429 10.085 -8.839 1.00 -0.25 N HETATM 882 CA ALA A 1 56.639 9.679 -9.576 1.00 0.13 C HETATM 883 C ALA A 1 56.467 8.268 -10.147 1.00 0.21 C HETATM 884 O ALA A 1 55.490 7.602 -9.869 1.00 -0.39 O HETATM 885 N ALA A 1 57.429 7.854 -10.929 1.00 -0.25 N HETATM 886 CA ALA A 1 57.424 6.521 -11.558 1.00 0.13 C HETATM 887 C ALA A 1 57.776 5.444 -10.527 1.00 0.20 C HETATM 888 O ALA A 1 58.623 5.638 -9.678 1.00 -0.39 O HETATM 889 N ALA A 1 57.128 4.312 -10.591 1.00 -0.26 N HETATM 890 CA ALA A 1 57.424 3.229 -9.611 1.00 0.13 C HETATM 891 C ALA A 1 58.944 3.032 -9.514 1.00 0.21 C HETATM 892 O ALA A 1 59.595 2.784 -10.510 1.00 -0.39 O HETATM 893 N ALA A 1 59.467 3.150 -8.317 1.00 -0.25 N HETATM 894 CA ALA A 1 60.909 2.990 -8.063 1.00 0.13 C HETATM 895 C ALA A 1 61.284 1.504 -8.014 1.00 0.21 C HETATM 896 O ALA A 1 60.422 0.648 -8.025 1.00 -0.39 O HETATM 897 N ALA A 1 62.565 1.248 -7.953 1.00 -0.25 N HETATM 898 CA ALA A 1 63.100 -0.124 -7.891 1.00 0.13 C HETATM 899 C ALA A 1 62.912 -0.697 -6.484 1.00 0.20 C HETATM 900 O ALA A 1 63.324 -0.107 -5.504 1.00 -0.39 O HETATM 901 N ALA A 1 62.284 -1.835 -6.373 1.00 -0.26 N HETATM 902 CA ALA A 1 62.063 -2.432 -5.027 1.00 0.13 C HETATM 903 C ALA A 1 63.385 -2.508 -4.266 1.00 0.20 C HETATM 904 O ALA A 1 64.281 -3.241 -4.634 1.00 -0.39 O HETATM 905 N ALA A 1 63.491 -1.756 -3.200 1.00 -0.26 N HETATM 906 CA ALA A 1 64.735 -1.749 -2.365 1.00 0.15 C HETATM 907 C ALA A 1 65.964 -2.077 -3.218 1.00 0.21 C HETATM 908 O ALA A 1 66.579 -1.207 -3.801 1.00 -0.39 O HETATM 909 N ALA A 1 66.325 -3.330 -3.291 1.00 -0.26 N HETATM 910 CA ALA A 1 67.513 -3.722 -4.099 1.00 0.13 C HETATM 911 C ALA A 1 67.070 -4.645 -5.238 1.00 0.21 C HETATM 912 O ALA A 1 65.975 -5.171 -5.217 1.00 -0.39 O HETATM 913 N ALA A 1 67.940 -4.814 -6.201 1.00 -0.25 N HETATM 914 CA ALA A 1 67.673 -5.671 -7.369 1.00 0.13 C HETATM 915 C ALA A 1 67.834 -7.147 -6.996 1.00 0.20 C HETATM 916 O ALA A 1 68.931 -7.656 -6.920 1.00 -0.39 O HETATM 917 N ALA A 1 66.739 -7.826 -6.763 1.00 -0.26 N HETATM 918 CA ALA A 1 66.785 -9.276 -6.389 1.00 0.13 C HETATM 919 C ALA A 1 67.991 -9.559 -5.480 1.00 0.20 C HETATM 920 O ALA A 1 67.880 -9.528 -4.271 1.00 -0.39 O HETATM 921 N ALA A 1 69.141 -9.836 -6.039 1.00 -0.27 N HETATM 922 CA ALA A 1 70.331 -10.118 -5.188 1.00 0.09 C HETATM 923 C ALA A 1 71.314 -8.949 -5.281 1.00 0.06 C HETATM 924 O ALA A 1 71.422 -8.213 -4.314 1.00 -0.57 O HETATM 925 OXT ALA A 1 71.942 -8.810 -6.317 1.00 -0.57 O HETATM 926 CB ALA A 1 71.015 -11.399 -5.672 1.00 -0.02 C HETATM 927 CG ALA A 1 69.964 -12.362 -6.227 1.00 -0.04 C HETATM 928 CD1 ALA A 1 70.658 -13.589 -6.822 1.00 -0.06 C HETATM 929 H104 ALA A 1 69.901 -14.281 -7.221 1.00 0.02 H HETATM 930 H105 ALA A 1 71.242 -14.096 -6.039 1.00 0.02 H HETATM 931 H106 ALA A 1 71.330 -13.273 -7.634 1.00 0.02 H HETATM 932 CD2 ALA A 1 69.030 -12.803 -5.097 1.00 -0.06 C HETATM 933 H107 ALA A 1 68.531 -11.921 -4.669 1.00 0.02 H HETATM 934 H108 ALA A 1 69.615 -13.309 -4.315 1.00 0.02 H HETATM 935 H109 ALA A 1 68.274 -13.495 -5.495 1.00 0.02 H HETATM 936 H103 ALA A 1 69.380 -11.856 -7.010 1.00 0.03 H HETATM 937 H101 ALA A 1 71.540 -11.875 -4.830 1.00 0.03 H HETATM 938 H102 ALA A 1 71.739 -11.152 -6.463 1.00 0.03 H HETATM 939 H100 ALA A 1 70.012 -10.246 -4.143 1.00 0.07 H HETATM 940 H99 ALA A 1 69.221 -9.858 -7.035 1.00 0.19 H HETATM 941 CB ALA A 1 66.849 -10.169 -7.646 1.00 -0.01 C HETATM 942 CG ALA A 1 66.644 -9.344 -8.925 1.00 -0.02 C HETATM 943 CD ALA A 1 68.005 -8.997 -9.532 1.00 0.06 C HETATM 944 NE ALA A 1 68.753 -10.255 -9.814 1.00 -0.27 N HETATM 945 CZ ALA A 1 70.046 -10.225 -9.994 1.00 0.29 C HETATM 946 NH1 ALA A 1 70.693 -9.092 -9.925 1.00 -0.28 N HETATM 947 H95 ALA A 1 71.713 -9.072 -10.068 1.00 0.26 H HETATM 948 H96 ALA A 1 70.183 -8.219 -9.728 1.00 0.26 H HETATM 949 NH2 ALA A 1 70.693 -11.331 -10.240 1.00 -0.28 N HETATM 950 H97 ALA A 1 70.183 -12.225 -10.294 1.00 0.26 H HETATM 951 H98 ALA A 1 71.713 -11.311 -10.380 1.00 0.26 H HETATM 952 H94 ALA A 1 68.248 -11.151 -9.867 1.00 0.26 H HETATM 953 H92 ALA A 1 68.577 -8.380 -8.823 1.00 0.07 H HETATM 954 H93 ALA A 1 67.858 -8.439 -10.468 1.00 0.07 H HETATM 955 H90 ALA A 1 66.104 -8.417 -8.681 1.00 0.03 H HETATM 956 H91 ALA A 1 66.058 -9.929 -9.649 1.00 0.03 H HETATM 957 H88 ALA A 1 66.061 -10.934 -7.583 1.00 0.03 H HETATM 958 H89 ALA A 1 67.833 -10.658 -7.689 1.00 0.03 H HETATM 959 H87 ALA A 1 65.866 -9.520 -5.836 1.00 0.08 H HETATM 960 H86 ALA A 1 65.853 -7.367 -6.836 1.00 0.19 H HETATM 961 CB ALA A 1 68.737 -5.239 -8.382 1.00 -0.01 C HETATM 962 CG ALA A 1 69.879 -4.589 -7.565 1.00 -0.03 C HETATM 963 CD ALA A 1 69.269 -4.169 -6.214 1.00 0.04 C HETATM 964 H84 ALA A 1 69.886 -4.530 -5.378 1.00 0.05 H HETATM 965 H85 ALA A 1 69.172 -3.075 -6.153 1.00 0.05 H HETATM 966 H82 ALA A 1 70.271 -3.708 -8.095 1.00 0.03 H HETATM 967 H83 ALA A 1 70.692 -5.313 -7.406 1.00 0.03 H HETATM 968 H80 ALA A 1 68.314 -4.512 -9.091 1.00 0.03 H HETATM 969 H81 ALA A 1 69.114 -6.113 -8.934 1.00 0.03 H HETATM 970 H79 ALA A 1 66.661 -5.498 -7.764 1.00 0.08 H HETATM 971 CB ALA A 1 68.513 -4.461 -3.206 1.00 -0.01 C HETATM 972 CG ALA A 1 67.757 -5.271 -2.149 1.00 -0.02 C HETATM 973 CD ALA A 1 68.573 -6.511 -1.780 1.00 0.06 C HETATM 974 NE ALA A 1 67.665 -7.561 -1.235 1.00 -0.27 N HETATM 975 CZ ALA A 1 68.040 -8.814 -1.223 1.00 0.29 C HETATM 976 NH1 ALA A 1 69.215 -9.154 -1.681 1.00 -0.28 N HETATM 977 H75 ALA A 1 69.506 -10.142 -1.670 1.00 0.26 H HETATM 978 H76 ALA A 1 69.850 -8.434 -2.054 1.00 0.26 H HETATM 979 NH2 ALA A 1 67.239 -9.727 -0.747 1.00 -0.28 N HETATM 980 H77 ALA A 1 66.312 -9.461 -0.385 1.00 0.26 H HETATM 981 H78 ALA A 1 67.534 -10.714 -0.733 1.00 0.26 H HETATM 982 H74 ALA A 1 66.740 -7.299 -0.867 1.00 0.26 H HETATM 983 H72 ALA A 1 69.322 -6.244 -1.020 1.00 0.07 H HETATM 984 H73 ALA A 1 69.081 -6.896 -2.677 1.00 0.07 H HETATM 985 H70 ALA A 1 66.781 -5.580 -2.552 1.00 0.03 H HETATM 986 H71 ALA A 1 67.604 -4.652 -1.252 1.00 0.03 H HETATM 987 H68 ALA A 1 69.168 -3.731 -2.708 1.00 0.03 H HETATM 988 H69 ALA A 1 69.121 -5.140 -3.821 1.00 0.03 H HETATM 989 H67 ALA A 1 67.987 -2.822 -4.517 1.00 0.08 H HETATM 990 H66 ALA A 1 65.802 -4.029 -2.803 1.00 0.19 H HETATM 991 CB ALA A 1 64.602 -2.784 -1.246 1.00 0.08 C HETATM 992 CG ALA A 1 65.939 -2.917 -0.513 1.00 0.18 C HETATM 993 OD1 ALA A 1 66.194 -3.913 0.133 1.00 -0.40 O HETATM 994 ND2 ALA A 1 66.810 -1.946 -0.587 1.00 -0.30 N HETATM 995 H64 ALA A 1 67.686 -2.023 -0.112 1.00 0.18 H HETATM 996 H65 ALA A 1 66.600 -1.126 -1.119 1.00 0.18 H HETATM 997 H62 ALA A 1 64.322 -3.756 -1.677 1.00 0.06 H HETATM 998 H63 ALA A 1 63.826 -2.460 -0.537 1.00 0.06 H HETATM 999 H61 ALA A 1 64.863 -0.750 -1.922 1.00 0.08 H HETATM 1000 H60 ALA A 1 62.723 -1.172 -2.937 1.00 0.19 H HETATM 1001 CB ALA A 1 61.482 -3.835 -5.169 1.00 -0.01 C HETATM 1002 CG ALA A 1 60.120 -3.759 -5.863 1.00 -0.02 C HETATM 1003 CD ALA A 1 59.989 -4.912 -6.861 1.00 0.06 C HETATM 1004 NE ALA A 1 59.615 -6.157 -6.133 1.00 -0.27 N HETATM 1005 CZ ALA A 1 58.389 -6.333 -5.719 1.00 0.29 C HETATM 1006 NH1 ALA A 1 57.483 -5.419 -5.942 1.00 -0.28 N HETATM 1007 H56 ALA A 1 56.517 -5.561 -5.614 1.00 0.26 H HETATM 1008 H57 ALA A 1 57.735 -4.556 -6.446 1.00 0.26 H HETATM 1009 NH2 ALA A 1 58.069 -7.425 -5.081 1.00 -0.28 N HETATM 1010 H58 ALA A 1 58.783 -8.146 -4.905 1.00 0.26 H HETATM 1011 H59 ALA A 1 57.103 -7.566 -4.754 1.00 0.26 H HETATM 1012 H55 ALA A 1 60.326 -6.881 -5.956 1.00 0.26 H HETATM 1013 H53 ALA A 1 60.949 -5.062 -7.376 1.00 0.07 H HETATM 1014 H54 ALA A 1 59.211 -4.671 -7.600 1.00 0.07 H HETATM 1015 H51 ALA A 1 60.034 -2.801 -6.397 1.00 0.03 H HETATM 1016 H52 ALA A 1 59.321 -3.833 -5.111 1.00 0.03 H HETATM 1017 H49 ALA A 1 61.360 -4.283 -4.172 1.00 0.03 H HETATM 1018 H50 ALA A 1 62.164 -4.455 -5.769 1.00 0.03 H HETATM 1019 H48 ALA A 1 61.357 -1.802 -4.465 1.00 0.08 H HETATM 1020 H47 ALA A 1 61.952 -2.305 -7.190 1.00 0.19 H HETATM 1021 CB ALA A 1 64.584 0.052 -8.222 1.00 -0.01 C HETATM 1022 CG ALA A 1 64.929 1.526 -7.903 1.00 -0.03 C HETATM 1023 CD ALA A 1 63.599 2.303 -7.937 1.00 0.04 C HETATM 1024 H45 ALA A 1 63.495 2.938 -7.045 1.00 0.05 H HETATM 1025 H46 ALA A 1 63.534 2.927 -8.841 1.00 0.05 H HETATM 1026 H43 ALA A 1 65.622 1.926 -8.658 1.00 0.03 H HETATM 1027 H44 ALA A 1 65.388 1.602 -6.906 1.00 0.03 H HETATM 1028 H41 ALA A 1 64.764 -0.160 -9.286 1.00 0.03 H HETATM 1029 H42 ALA A 1 65.195 -0.624 -7.605 1.00 0.03 H HETATM 1030 H40 ALA A 1 62.607 -0.777 -8.627 1.00 0.08 H HETATM 1031 CB ALA A 1 61.106 3.645 -6.694 1.00 -0.01 C HETATM 1032 CG ALA A 1 59.725 3.627 -5.998 1.00 -0.03 C HETATM 1033 CD ALA A 1 58.673 3.452 -7.109 1.00 0.04 C HETATM 1034 H38 ALA A 1 57.991 2.622 -6.873 1.00 0.05 H HETATM 1035 H39 ALA A 1 58.092 4.376 -7.245 1.00 0.05 H HETATM 1036 H36 ALA A 1 59.558 4.573 -5.463 1.00 0.03 H HETATM 1037 H37 ALA A 1 59.669 2.789 -5.287 1.00 0.03 H HETATM 1038 H34 ALA A 1 61.458 4.680 -6.815 1.00 0.03 H HETATM 1039 H35 ALA A 1 61.838 3.076 -6.102 1.00 0.03 H HETATM 1040 H33 ALA A 1 61.507 3.498 -8.834 1.00 0.08 H HETATM 1041 CB ALA A 1 56.772 1.926 -10.078 1.00 -0.01 C HETATM 1042 CG ALA A 1 55.264 1.991 -9.831 1.00 -0.04 C HETATM 1043 CD1 ALA A 1 54.617 0.678 -10.276 1.00 -0.06 C HETATM 1044 H27 ALA A 1 53.532 0.725 -10.098 1.00 0.02 H HETATM 1045 H28 ALA A 1 55.047 -0.156 -9.702 1.00 0.02 H HETATM 1046 H29 ALA A 1 54.806 0.521 -11.348 1.00 0.02 H HETATM 1047 CD2 ALA A 1 54.996 2.209 -8.339 1.00 -0.06 C HETATM 1048 H30 ALA A 1 55.461 3.153 -8.017 1.00 0.02 H HETATM 1049 H31 ALA A 1 55.424 1.375 -7.764 1.00 0.02 H HETATM 1050 H32 ALA A 1 53.911 2.256 -8.164 1.00 0.02 H HETATM 1051 H26 ALA A 1 54.835 2.825 -10.406 1.00 0.03 H HETATM 1052 H24 ALA A 1 57.199 1.081 -9.517 1.00 0.03 H HETATM 1053 H25 ALA A 1 56.961 1.786 -11.152 1.00 0.03 H HETATM 1054 H23 ALA A 1 57.025 3.507 -8.624 1.00 0.08 H HETATM 1055 H22 ALA A 1 56.434 4.172 -11.297 1.00 0.19 H HETATM 1056 CB ALA A 1 58.505 6.627 -12.637 1.00 -0.01 C HETATM 1057 CG ALA A 1 59.436 7.785 -12.207 1.00 -0.03 C HETATM 1058 CD ALA A 1 58.613 8.676 -11.257 1.00 0.04 C HETATM 1059 H20 ALA A 1 59.187 8.914 -10.349 1.00 0.05 H HETATM 1060 H21 ALA A 1 58.314 9.609 -11.757 1.00 0.05 H HETATM 1061 H18 ALA A 1 59.757 8.362 -13.087 1.00 0.03 H HETATM 1062 H19 ALA A 1 60.320 7.389 -11.686 1.00 0.03 H HETATM 1063 H16 ALA A 1 58.048 6.848 -13.613 1.00 0.03 H HETATM 1064 H17 ALA A 1 59.072 5.687 -12.702 1.00 0.03 H HETATM 1065 H15 ALA A 1 56.444 6.298 -12.005 1.00 0.08 H HETATM 1066 CB ALA A 1 57.735 9.710 -8.507 1.00 -0.01 C HETATM 1067 CG ALA A 1 57.020 9.579 -7.142 1.00 -0.03 C HETATM 1068 CD ALA A 1 55.556 9.990 -7.371 1.00 0.04 C HETATM 1069 H13 ALA A 1 54.870 9.229 -6.969 1.00 0.05 H HETATM 1070 H14 ALA A 1 55.345 10.960 -6.898 1.00 0.05 H HETATM 1071 H11 ALA A 1 57.489 10.244 -6.402 1.00 0.03 H HETATM 1072 H12 ALA A 1 57.071 8.540 -6.785 1.00 0.03 H HETATM 1073 H9 ALA A 1 58.288 10.660 -8.557 1.00 0.03 H HETATM 1074 H10 ALA A 1 58.432 8.872 -8.653 1.00 0.03 H HETATM 1075 H8 ALA A 1 56.863 10.383 -10.391 1.00 0.08 H HETATM 1076 CB ALA A 1 52.189 9.703 -8.439 1.00 -0.00 C HETATM 1077 H5 ALA A 1 52.703 8.816 -8.039 1.00 0.03 H HETATM 1078 H6 ALA A 1 51.804 9.481 -9.445 1.00 0.03 H HETATM 1079 H7 ALA A 1 51.352 9.972 -7.777 1.00 0.03 H HETATM 1080 H4 ALA A 1 53.559 11.092 -7.510 1.00 0.11 H HETATM 1081 H1 ALA A 1 51.712 12.318 -8.451 1.00 0.20 H HETATM 1082 H2 ALA A 1 52.122 11.867 -9.979 1.00 0.20 H HETATM 1083 H3 ALA A 1 53.126 12.840 -9.111 1.00 0.20 H CONECT 1 2 14 15 16 CONECT 14 1 CONECT 15 1 CONECT 16 1 CONECT 877 878 1081 1082 1083 CONECT 878 877 879 1076 1080 CONECT 879 878 880 881 CONECT 880 879 CONECT 881 879 882 1068 CONECT 882 881 883 1066 1075 CONECT 883 882 884 885 CONECT 884 883 CONECT 885 883 886 1058 CONECT 886 885 887 1056 1065 CONECT 887 886 888 889 CONECT 888 887 CONECT 889 887 890 1055 CONECT 890 889 891 1041 1054 CONECT 891 890 892 893 CONECT 892 891 CONECT 893 891 894 1033 CONECT 894 893 895 1031 1040 CONECT 895 894 896 897 CONECT 896 895 CONECT 897 895 898 1023 CONECT 898 897 899 1021 1030 CONECT 899 898 900 901 CONECT 900 899 CONECT 901 899 902 1020 CONECT 902 901 903 1001 1019 CONECT 903 902 904 905 CONECT 904 903 CONECT 905 903 906 1000 CONECT 906 905 907 991 999 CONECT 907 906 908 909 CONECT 908 907 CONECT 909 907 910 990 CONECT 910 909 911 971 989 CONECT 911 910 912 913 CONECT 912 911 CONECT 913 911 914 963 CONECT 914 913 915 961 970 CONECT 915 914 916 917 CONECT 916 915 CONECT 917 915 918 960 CONECT 918 917 919 941 959 CONECT 919 918 920 921 CONECT 920 919 CONECT 921 919 922 940 CONECT 922 921 923 926 939 CONECT 923 922 924 925 CONECT 924 923 CONECT 925 923 CONECT 926 922 927 937 938 CONECT 927 926 928 932 936 CONECT 928 927 929 930 931 CONECT 929 928 CONECT 930 928 CONECT 931 928 CONECT 932 927 933 934 935 CONECT 933 932 CONECT 934 932 CONECT 935 932 CONECT 936 927 CONECT 937 926 CONECT 938 926 CONECT 939 922 CONECT 940 921 CONECT 941 918 942 957 958 CONECT 942 941 943 955 956 CONECT 943 942 944 953 954 CONECT 944 943 945 952 CONECT 945 944 946 949 CONECT 946 945 947 948 CONECT 947 946 CONECT 948 946 CONECT 949 945 950 951 CONECT 950 949 CONECT 951 949 CONECT 952 944 CONECT 953 943 CONECT 954 943 CONECT 955 942 CONECT 956 942 CONECT 957 941 CONECT 958 941 CONECT 959 918 CONECT 960 917 CONECT 961 914 962 968 969 CONECT 962 961 963 966 967 CONECT 963 913 962 964 965 CONECT 964 963 CONECT 965 963 CONECT 966 962 CONECT 967 962 CONECT 968 961 CONECT 969 961 CONECT 970 914 CONECT 971 910 972 987 988 CONECT 972 971 973 985 986 CONECT 973 972 974 983 984 CONECT 974 973 975 982 CONECT 975 974 976 979 CONECT 976 975 977 978 CONECT 977 976 CONECT 978 976 CONECT 979 975 980 981 CONECT 980 979 CONECT 981 979 CONECT 982 974 CONECT 983 973 CONECT 984 973 CONECT 985 972 CONECT 986 972 CONECT 987 971 CONECT 988 971 CONECT 989 910 CONECT 990 909 CONECT 991 906 992 997 998 CONECT 992 991 993 994 CONECT 993 992 CONECT 994 992 995 996 CONECT 995 994 CONECT 996 994 CONECT 997 991 CONECT 998 991 CONECT 999 906 CONECT 1000 905 CONECT 1001 902 1002 1017 1018 CONECT 1002 1001 1003 1015 1016 CONECT 1003 1002 1004 1013 1014 CONECT 1004 1003 1005 1012 CONECT 1005 1004 1006 1009 CONECT 1006 1005 1007 1008 CONECT 1007 1006 CONECT 1008 1006 CONECT 1009 1005 1010 1011 CONECT 1010 1009 CONECT 1011 1009 CONECT 1012 1004 CONECT 1013 1003 CONECT 1014 1003 CONECT 1015 1002 CONECT 1016 1002 CONECT 1017 1001 CONECT 1018 1001 CONECT 1019 902 CONECT 1020 901 CONECT 1021 898 1022 1028 1029 CONECT 1022 1021 1023 1026 1027 CONECT 1023 897 1022 1024 1025 CONECT 1024 1023 CONECT 1025 1023 CONECT 1026 1022 CONECT 1027 1022 CONECT 1028 1021 CONECT 1029 1021 CONECT 1030 898 CONECT 1031 894 1032 1038 1039 CONECT 1032 1031 1033 1036 1037 CONECT 1033 893 1032 1034 1035 CONECT 1034 1033 CONECT 1035 1033 CONECT 1036 1032 CONECT 1037 1032 CONECT 1038 1031 CONECT 1039 1031 CONECT 1040 894 CONECT 1041 890 1042 1052 1053 CONECT 1042 1041 1043 1047 1051 CONECT 1043 1042 1044 1045 1046 CONECT 1044 1043 CONECT 1045 1043 CONECT 1046 1043 CONECT 1047 1042 1048 1049 1050 CONECT 1048 1047 CONECT 1049 1047 CONECT 1050 1047 CONECT 1051 1042 CONECT 1052 1041 CONECT 1053 1041 CONECT 1054 890 CONECT 1055 889 CONECT 1056 886 1057 1063 1064 CONECT 1057 1056 1058 1061 1062 CONECT 1058 885 1057 1059 1060 CONECT 1059 1058 CONECT 1060 1058 CONECT 1061 1057 CONECT 1062 1057 CONECT 1063 1056 CONECT 1064 1056 CONECT 1065 886 CONECT 1066 882 1067 1073 1074 CONECT 1067 1066 1068 1071 1072 CONECT 1068 881 1067 1069 1070 CONECT 1069 1068 CONECT 1070 1068 CONECT 1071 1067 CONECT 1072 1067 CONECT 1073 1066 CONECT 1074 1066 CONECT 1075 882 CONECT 1076 878 1077 1078 1079 CONECT 1077 1076 CONECT 1078 1076 CONECT 1079 1076 CONECT 1080 878 CONECT 1081 877 CONECT 1082 877 CONECT 1083 877 MASTER 0 0 0 0 0 0 0 0 1082 1 211 5 END
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PDBbind
12aa, >4ZNX_2|Chains... at 100%
Complexes with the same small molecule ligand
PDB Code
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RCSB PDB
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PDBbind
12-mer
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RCSB PDB
PDBbind
12-mer
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RCSB PDB
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PDBbind
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RCSB PDB
PDBbind
12-mer
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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PDBbind
12-mer
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RCSB PDB
PDBbind
12-mer
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RCSB PDB
PDBbind
12-mer
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RCSB PDB
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RCSB PDB
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12-mer
2mow
RCSB PDB
PDBbind
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PDBbind
12-mer
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RCSB PDB
PDBbind
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PDBbind
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PDBbind
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PDBbind
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RCSB PDB
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PDBbind
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RCSB PDB
PDBbind
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3iqq
RCSB PDB
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3ued
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PDBbind
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3ueo
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PDBbind
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RCSB PDB
PDBbind
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4z2p
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PDBbind
12-mer
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RCSB PDB
PDBbind
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PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
12-mer
5ggp
RCSB PDB
PDBbind
12-mer
5gr9
RCSB PDB
PDBbind
12-mer
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RCSB PDB
PDBbind
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5huy
RCSB PDB
PDBbind
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5hyq
RCSB PDB
PDBbind
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5i2i
RCSB PDB
PDBbind
12-mer
5icy
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5icz
RCSB PDB
PDBbind
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5id1
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PDBbind
12-mer
5ih2
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PDBbind
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5iop
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PDBbind
12-mer
5ir1
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PDBbind
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5itf
RCSB PDB
PDBbind
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5iv2
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PDBbind
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5ivn
RCSB PDB
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5ivz
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PDBbind
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5ixq
RCSB PDB
PDBbind
12-mer
5iyv
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PDBbind
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5lgr
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PDBbind
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PDBbind
12-mer
5t1m
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PDBbind
12-mer
5tbn
RCSB PDB
PDBbind
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PDBbind
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5v1d
RCSB PDB
PDBbind
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5w4s
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PDBbind
12-mer
5w5s
RCSB PDB
PDBbind
12-mer
5w5u
RCSB PDB
PDBbind
12-mer
5w6i
RCSB PDB
PDBbind
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5w6r
RCSB PDB
PDBbind
12-mer
5w6t
RCSB PDB
PDBbind
12-mer
5w6u
RCSB PDB
PDBbind
12-mer
5wle
RCSB PDB
PDBbind
12-mer
5wxf
RCSB PDB
PDBbind
12-mer
5wxo
RCSB PDB
PDBbind
12-mer
5xup
RCSB PDB
PDBbind
12-mer
5xwr
RCSB PDB
PDBbind
12-mer
5xxk
RCSB PDB
PDBbind
12-mer
5y1u
RCSB PDB
PDBbind
12-mer
5y59
RCSB PDB
PDBbind
12-mer
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RCSB PDB
PDBbind
12-mer
6e83
RCSB PDB
PDBbind
12-mer
6f7t
RCSB PDB
PDBbind
12-mer
6f8g
RCSB PDB
PDBbind
12-mer
6rr0
RCSB PDB
PDBbind
12-mer
6qtr
RCSB PDB
PDBbind
12-mer
6qto
RCSB PDB
PDBbind
12-mer
6pit
RCSB PDB
PDBbind
12-mer
6peu
RCSB PDB
PDBbind
12-mer
6o3x
RCSB PDB
PDBbind
12-mer
6nk0
RCSB PDB
PDBbind
12-mer
6mm5
RCSB PDB
PDBbind
12-mer
6k5t
RCSB PDB
PDBbind
12-mer
6k5r
RCSB PDB
PDBbind
12-mer
6iam
RCSB PDB
PDBbind
12-mer
6hy2
RCSB PDB
PDBbind
12-mer
6byk
RCSB PDB
PDBbind
12-mer
6bw4
RCSB PDB
PDBbind
12-mer
6bw3
RCSB PDB
PDBbind
12-mer
6a8g
RCSB PDB
PDBbind
12-mer
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RCSB PDB
PDBbind
12-mer
Entry Information
PDB ID
1qwe
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
tyrosine-protein kinase transforming protein sr
Ligand Name
12-mer
EC.Number
E.C.2.7.1.112
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=1.2uM
Release Year
1996
Protein/NA Sequence
Check fasta file
Primary Reference
Proc.Natl.Acad.Sci.USA v92 pp. 12408-15, 1995
Ligand Properties
Formula
C
6
2
H
1
1
0
N
2
2
O
1
4
Molecular Weight
1387.680
Exact Mass
1386.860
No. of atoms
208
No. of bonds
212
Polar Surface Area
582.21
LOGP Value
0.46 (
Computed with XLOGP3
)
-5.13 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 8
No. of Hydrogen Bond Acceptors: 14
No. of Rotatable Bonds: 46
No. of Nitrogen and Oxygen Atoms: 36
No. of Rings: 5
Canonical SMILES
CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC[NH+]=C(N)N)CCC[NH+]=C(N)N)CC(=O)N)CCC[NH+]=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C)C
InChI String
InChI=1S/C62H106N22O14/c1-33(2)30-40(78-53(91)44-19-11-27-82(44)57(95)45-20-12-28-83(45)54(92)35(5)63)56(94)84-29-13-21-46(84)58(96)81-26-10-18-43(81)52(90)74-36(14-6-22-71-60(65)66)48(86)77-39(32-47(64)85)50(88)76-38(16-8-24-73-62(69)70)55(93)80-25-9-17-42(80)51(89)75-37(15-7-23-72-61(67)68)49(87)79-41(59(97)98)31-34(3)4/h33-46H,6-32,63H2,1-5H3,(H2,64,85)(H,74,90)(H,75,89)(H,76,88)(H,77,86)(H,78,91)(H,79,87)(H,97,98)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/p+4/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
Links to External Databases
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UniProtKB AC
UniProt accession number (AC):
P00525
Entrez Gene ID
No matched NCBI Entrez Gene ID found!
ASD
Information of known allosteric effects of PDB entries
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