Browse entries in the PDBbind-CN Database
HEADER 2DF6_COMPLEX COMPND 2DF6_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 59 GLY PRO LEU GLY SER VAL VAL ARG ALA LYS PHE ASN PHE SEQRES 2 A 59 GLN GLN THR ASN GLU ASP GLU LEU SER PHE SER LYS GLY SEQRES 3 A 59 ASP VAL ILE HIS VAL THR ARG VAL GLU GLU GLY GLY TRP SEQRES 4 A 59 TRP GLU GLY THR HIS ASN GLY ARG THR GLY TRP PHE PRO SEQRES 5 A 59 SER ASN TYR VAL ARG GLU ILE HET PRO A 147 296 ATOM 1 N GLY A 5 40.484 40.229 -9.252 1.00 21.29 N ATOM 2 CA GLY A 5 41.079 39.918 -7.924 1.00 18.61 C ATOM 3 C GLY A 5 40.748 38.506 -7.488 1.00 16.88 C ATOM 4 O GLY A 5 39.943 37.829 -8.126 1.00 17.79 O ATOM 5 HA3 GLY A 5 40.687 40.618 -7.186 1.00 0.00 H ATOM 6 HA2 GLY A 5 42.162 40.026 -7.986 1.00 0.00 H ATOM 7 HN3 GLY A 5 39.450 40.133 -9.198 1.00 0.00 H ATOM 8 HN2 GLY A 5 40.858 39.567 -9.962 1.00 0.00 H ATOM 9 HN1 GLY A 5 40.730 41.203 -9.521 1.00 0.00 H ATOM 10 N PRO A 6 41.354 38.028 -6.396 1.00 15.40 N ATOM 11 CA PRO A 6 41.077 36.672 -5.926 1.00 14.19 C ATOM 12 C PRO A 6 39.649 36.478 -5.447 1.00 12.24 C ATOM 13 O PRO A 6 39.127 35.370 -5.488 1.00 13.33 O ATOM 14 CB PRO A 6 42.102 36.475 -4.814 1.00 14.10 C ATOM 15 CG PRO A 6 42.312 37.861 -4.298 1.00 16.18 C ATOM 16 CD PRO A 6 42.373 38.680 -5.557 1.00 15.66 C ATOM 17 HA PRO A 6 41.164 35.933 -6.723 1.00 0.00 H ATOM 18 HD3 PRO A 6 42.120 39.723 -5.364 1.00 0.00 H ATOM 19 HD2 PRO A 6 43.359 38.626 -6.018 1.00 0.00 H ATOM 20 HG3 PRO A 6 43.243 37.934 -3.736 1.00 0.00 H ATOM 21 HG2 PRO A 6 41.482 38.175 -3.665 1.00 0.00 H ATOM 22 HB2 PRO A 6 41.713 35.821 -4.034 1.00 0.00 H ATOM 23 HB3 PRO A 6 43.030 36.058 -5.206 1.00 0.00 H ATOM 24 N LEU A 7 39.014 37.546 -4.983 1.00 13.51 N ATOM 25 CA LEU A 7 37.643 37.410 -4.529 1.00 13.99 C ATOM 26 C LEU A 7 36.794 36.982 -5.720 1.00 14.11 C ATOM 27 O LEU A 7 36.853 37.595 -6.787 1.00 13.81 O ATOM 28 CB LEU A 7 37.121 38.732 -3.975 1.00 14.77 C ATOM 29 CG LEU A 7 35.675 38.671 -3.478 1.00 16.54 C ATOM 30 CD1 LEU A 7 35.550 37.613 -2.391 1.00 16.87 C ATOM 31 CD2 LEU A 7 35.260 40.036 -2.948 1.00 17.46 C ATOM 32 HA LEU A 7 37.593 36.669 -3.731 1.00 0.00 H ATOM 33 HB2 LEU A 7 37.758 39.030 -3.142 1.00 0.00 H ATOM 34 HB3 LEU A 7 37.181 39.482 -4.764 1.00 0.00 H ATOM 35 HG LEU A 7 35.015 38.401 -4.303 1.00 0.00 H ATOM 36 HD21 LEU A 7 35.915 40.319 -2.124 1.00 0.00 H ATOM 37 HD22 LEU A 7 35.339 40.774 -3.747 1.00 0.00 H ATOM 38 HD23 LEU A 7 34.230 39.989 -2.595 1.00 0.00 H ATOM 39 HD11 LEU A 7 35.835 36.642 -2.796 1.00 0.00 H ATOM 40 HD12 LEU A 7 36.208 37.868 -1.560 1.00 0.00 H ATOM 41 HD13 LEU A 7 34.519 37.574 -2.041 1.00 0.00 H ATOM 42 H LEU A 7 39.493 38.469 -4.945 1.00 0.00 H ATOM 43 N GLY A 8 36.020 35.920 -5.540 1.00 12.96 N ATOM 44 CA GLY A 8 35.173 35.438 -6.613 1.00 13.81 C ATOM 45 C GLY A 8 35.939 34.604 -7.617 1.00 13.63 C ATOM 46 O GLY A 8 35.373 34.115 -8.593 1.00 16.18 O ATOM 47 HA3 GLY A 8 34.737 36.294 -7.128 1.00 0.00 H ATOM 48 HA2 GLY A 8 34.377 34.829 -6.185 1.00 0.00 H ATOM 49 H GLY A 8 36.021 35.430 -4.623 1.00 0.00 H ATOM 50 N SER A 9 37.234 34.434 -7.381 1.00 12.85 N ATOM 51 CA SER A 9 38.051 33.654 -8.290 1.00 12.86 C ATOM 52 C SER A 9 37.838 32.174 -8.046 1.00 11.84 C ATOM 53 O SER A 9 37.276 31.760 -7.031 1.00 11.53 O ATOM 54 CB SER A 9 39.534 33.982 -8.099 1.00 13.35 C ATOM 55 OG SER A 9 40.021 33.476 -6.865 1.00 12.83 O ATOM 56 HA SER A 9 37.756 33.905 -9.309 1.00 0.00 H ATOM 57 HB2 SER A 9 39.663 35.064 -8.115 1.00 0.00 H ATOM 58 HB3 SER A 9 40.104 33.537 -8.915 1.00 0.00 H ATOM 59 HG SER A 9 40.980 33.704 -6.772 1.00 0.00 H ATOM 60 H SER A 9 37.666 34.863 -6.538 1.00 0.00 H ATOM 61 N VAL A 10 38.264 31.379 -9.010 1.00 12.61 N ATOM 62 CA VAL A 10 38.178 29.947 -8.886 1.00 13.88 C ATOM 63 C VAL A 10 39.633 29.540 -8.854 1.00 13.56 C ATOM 64 O VAL A 10 40.418 29.898 -9.734 1.00 15.68 O ATOM 65 CB VAL A 10 37.472 29.306 -10.086 1.00 15.04 C ATOM 66 CG1 VAL A 10 37.571 27.797 -9.994 1.00 17.93 C ATOM 67 CG2 VAL A 10 36.011 29.735 -10.112 1.00 18.96 C ATOM 68 HA VAL A 10 37.602 29.632 -8.016 1.00 0.00 H ATOM 69 HB VAL A 10 37.954 29.636 -11.006 1.00 0.00 H ATOM 70 HG11 VAL A 10 38.620 27.502 -9.993 1.00 0.00 H ATOM 71 HG12 VAL A 10 37.096 27.459 -9.073 1.00 0.00 H ATOM 72 HG13 VAL A 10 37.067 27.348 -10.850 1.00 0.00 H ATOM 73 HG21 VAL A 10 35.523 29.414 -9.192 1.00 0.00 H ATOM 74 HG22 VAL A 10 35.954 30.820 -10.196 1.00 0.00 H ATOM 75 HG23 VAL A 10 35.514 29.276 -10.967 1.00 0.00 H ATOM 76 H VAL A 10 38.669 31.794 -9.874 1.00 0.00 H ATOM 77 N VAL A 11 40.003 28.826 -7.808 1.00 11.47 N ATOM 78 CA VAL A 11 41.372 28.400 -7.666 1.00 12.10 C ATOM 79 C VAL A 11 41.393 26.905 -7.496 1.00 11.95 C ATOM 80 O VAL A 11 40.363 26.270 -7.289 1.00 11.05 O ATOM 81 CB VAL A 11 42.028 29.064 -6.448 1.00 12.28 C ATOM 82 CG1 VAL A 11 42.040 30.567 -6.636 1.00 12.90 C ATOM 83 CG2 VAL A 11 41.279 28.690 -5.177 1.00 11.41 C ATOM 84 HA VAL A 11 41.932 28.692 -8.555 1.00 0.00 H ATOM 85 HB VAL A 11 43.055 28.711 -6.355 1.00 0.00 H ATOM 86 HG11 VAL A 11 42.606 30.815 -7.534 1.00 0.00 H ATOM 87 HG12 VAL A 11 41.016 30.927 -6.739 1.00 0.00 H ATOM 88 HG13 VAL A 11 42.506 31.037 -5.770 1.00 0.00 H ATOM 89 HG21 VAL A 11 40.245 29.027 -5.254 1.00 0.00 H ATOM 90 HG22 VAL A 11 41.301 27.608 -5.049 1.00 0.00 H ATOM 91 HG23 VAL A 11 41.756 29.168 -4.322 1.00 0.00 H ATOM 92 H VAL A 11 39.303 28.570 -7.083 1.00 0.00 H ATOM 93 N ARG A 12 42.582 26.340 -7.591 1.00 11.10 N ATOM 94 CA ARG A 12 42.736 24.914 -7.441 1.00 12.23 C ATOM 95 C ARG A 12 43.708 24.667 -6.312 1.00 11.29 C ATOM 96 O ARG A 12 44.726 25.348 -6.190 1.00 11.86 O ATOM 97 CB ARG A 12 43.259 24.303 -8.739 1.00 13.35 C ATOM 98 CG ARG A 12 44.544 24.925 -9.239 1.00 16.73 C ATOM 99 CD ARG A 12 44.892 24.395 -10.613 1.00 20.23 C ATOM 100 NE ARG A 12 45.210 22.972 -10.584 1.00 21.67 N ATOM 101 CZ ARG A 12 45.381 22.231 -11.672 1.00 23.02 C ATOM 102 NH1 ARG A 12 45.257 22.781 -12.872 1.00 24.05 N ATOM 103 NH2 ARG A 12 45.690 20.947 -11.561 1.00 23.56 N ATOM 104 HA ARG A 12 41.776 24.450 -7.216 1.00 0.00 H ATOM 105 HB2 ARG A 12 43.435 23.240 -8.571 1.00 0.00 H ATOM 106 HB3 ARG A 12 42.496 24.427 -9.508 1.00 0.00 H ATOM 107 HG2 ARG A 12 44.422 26.007 -9.292 1.00 0.00 H ATOM 108 HG3 ARG A 12 45.351 24.685 -8.547 1.00 0.00 H ATOM 109 HD2 ARG A 12 45.755 24.941 -10.993 1.00 0.00 H ATOM 110 HD3 ARG A 12 44.042 24.553 -11.277 1.00 0.00 H ATOM 111 HE ARG A 12 45.309 22.511 -9.657 1.00 0.00 H ATOM 112 HH12 ARG A 12 45.391 22.202 -13.726 1.00 0.00 H ATOM 113 HH11 ARG A 12 45.026 23.791 -12.960 1.00 0.00 H ATOM 114 HH22 ARG A 12 45.823 20.369 -12.415 1.00 0.00 H ATOM 115 HH21 ARG A 12 45.799 20.518 -10.620 1.00 0.00 H ATOM 116 H ARG A 12 43.418 26.930 -7.776 1.00 0.00 H ATOM 117 N ALA A 13 43.372 23.706 -5.468 1.00 10.93 N ATOM 118 CA ALA A 13 44.226 23.359 -4.354 1.00 11.71 C ATOM 119 C ALA A 13 45.504 22.792 -4.936 1.00 12.26 C ATOM 120 O ALA A 13 45.468 21.889 -5.772 1.00 13.75 O ATOM 121 CB ALA A 13 43.546 22.329 -3.488 1.00 11.59 C ATOM 122 HA ALA A 13 44.437 24.231 -3.735 1.00 0.00 H ATOM 123 HB1 ALA A 13 42.608 22.736 -3.110 1.00 0.00 H ATOM 124 HB2 ALA A 13 43.344 21.436 -4.079 1.00 0.00 H ATOM 125 HB3 ALA A 13 44.196 22.073 -2.651 1.00 0.00 H ATOM 126 H ALA A 13 42.479 23.191 -5.608 1.00 0.00 H ATOM 127 N LYS A 14 46.637 23.333 -4.516 1.00 12.45 N ATOM 128 CA LYS A 14 47.908 22.837 -5.013 1.00 13.75 C ATOM 129 C LYS A 14 48.388 21.771 -4.054 1.00 14.28 C ATOM 130 O LYS A 14 49.195 20.918 -4.402 1.00 16.09 O ATOM 131 CB LYS A 14 48.939 23.961 -5.093 1.00 15.21 C ATOM 132 CG LYS A 14 50.285 23.499 -5.637 1.00 18.40 C ATOM 133 CD LYS A 14 51.269 24.647 -5.771 1.00 22.43 C ATOM 134 CE LYS A 14 52.597 24.161 -6.328 1.00 24.71 C ATOM 135 NZ LYS A 14 52.420 23.495 -7.647 1.00 26.27 N ATOM 136 HA LYS A 14 47.781 22.432 -6.017 1.00 0.00 H ATOM 137 HB2 LYS A 14 48.550 24.743 -5.746 1.00 0.00 H ATOM 138 HB3 LYS A 14 49.089 24.366 -4.092 1.00 0.00 H ATOM 139 HG2 LYS A 14 50.702 22.755 -4.959 1.00 0.00 H ATOM 140 HG3 LYS A 14 50.133 23.049 -6.618 1.00 0.00 H ATOM 141 HD2 LYS A 14 50.853 25.397 -6.443 1.00 0.00 H ATOM 142 HD3 LYS A 14 51.435 25.092 -4.790 1.00 0.00 H ATOM 143 HE2 LYS A 14 53.037 23.451 -5.628 1.00 0.00 H ATOM 144 HE3 LYS A 14 53.265 25.014 -6.447 1.00 0.00 H ATOM 145 HZ1 LYS A 14 51.787 22.677 -7.539 1.00 0.00 H ATOM 146 HZ2 LYS A 14 52.005 24.169 -8.321 1.00 0.00 H ATOM 147 HZ3 LYS A 14 53.345 23.175 -7.999 1.00 0.00 H ATOM 148 H LYS A 14 46.617 24.114 -3.829 1.00 0.00 H ATOM 149 N PHE A 15 47.864 21.823 -2.839 1.00 13.20 N ATOM 150 CA PHE A 15 48.238 20.880 -1.808 1.00 14.16 C ATOM 151 C PHE A 15 47.010 20.484 -1.037 1.00 15.15 C ATOM 152 O PHE A 15 46.001 21.189 -1.045 1.00 14.76 O ATOM 153 CB PHE A 15 49.207 21.529 -0.831 1.00 14.21 C ATOM 154 CG PHE A 15 50.426 22.089 -1.474 1.00 16.63 C ATOM 155 CD1 PHE A 15 51.539 21.289 -1.694 1.00 16.63 C ATOM 156 CD2 PHE A 15 50.466 23.424 -1.860 1.00 16.56 C ATOM 157 CE1 PHE A 15 52.681 21.813 -2.288 1.00 18.83 C ATOM 158 CE2 PHE A 15 51.599 23.956 -2.453 1.00 18.40 C ATOM 159 CZ PHE A 15 52.710 23.148 -2.666 1.00 18.00 C ATOM 160 HA PHE A 15 48.704 20.014 -2.278 1.00 0.00 H ATOM 161 HB2 PHE A 15 48.687 22.338 -0.318 1.00 0.00 H ATOM 162 HB3 PHE A 15 49.516 20.778 -0.104 1.00 0.00 H ATOM 163 HD2 PHE A 15 49.596 24.059 -1.694 1.00 0.00 H ATOM 164 HE2 PHE A 15 51.619 25.004 -2.752 1.00 0.00 H ATOM 165 HZ PHE A 15 53.605 23.563 -3.130 1.00 0.00 H ATOM 166 HE1 PHE A 15 53.551 21.178 -2.456 1.00 0.00 H ATOM 167 HD1 PHE A 15 51.517 20.240 -1.398 1.00 0.00 H ATOM 168 H PHE A 15 47.165 22.561 -2.620 1.00 0.00 H ATOM 169 N ASN A 16 47.098 19.348 -0.369 1.00 15.61 N ATOM 170 CA ASN A 16 46.002 18.899 0.452 1.00 14.95 C ATOM 171 C ASN A 16 46.013 19.802 1.663 1.00 14.81 C ATOM 172 O ASN A 16 47.061 20.274 2.091 1.00 15.21 O ATOM 173 CB ASN A 16 46.219 17.452 0.889 1.00 16.48 C ATOM 174 CG ASN A 16 45.648 16.460 -0.094 1.00 18.80 C ATOM 175 OD1 ASN A 16 45.710 16.665 -1.301 1.00 18.84 O ATOM 176 ND2 ASN A 16 45.091 15.370 0.422 1.00 22.30 N ATOM 177 HA ASN A 16 45.055 18.939 -0.087 1.00 0.00 H ATOM 178 HB2 ASN A 16 47.290 17.272 0.985 1.00 0.00 H ATOM 179 HB3 ASN A 16 45.738 17.303 1.856 1.00 0.00 H ATOM 180 HD22 ASN A 16 45.062 15.240 1.453 1.00 0.00 H ATOM 181 HD21 ASN A 16 44.684 14.647 -0.205 1.00 0.00 H ATOM 182 H ASN A 16 47.963 18.774 -0.436 1.00 0.00 H ATOM 183 N PHE A 17 44.836 20.069 2.195 1.00 14.19 N ATOM 184 CA PHE A 17 44.733 20.882 3.380 1.00 13.75 C ATOM 185 C PHE A 17 43.672 20.269 4.263 1.00 14.91 C ATOM 186 O PHE A 17 42.545 20.036 3.821 1.00 14.33 O ATOM 187 CB PHE A 17 44.334 22.316 3.046 1.00 12.90 C ATOM 188 CG PHE A 17 43.928 23.105 4.250 1.00 12.47 C ATOM 189 CD1 PHE A 17 44.846 23.380 5.257 1.00 13.77 C ATOM 190 CD2 PHE A 17 42.613 23.515 4.410 1.00 12.60 C ATOM 191 CE1 PHE A 17 44.454 24.048 6.408 1.00 12.35 C ATOM 192 CE2 PHE A 17 42.211 24.183 5.557 1.00 12.83 C ATOM 193 CZ PHE A 17 43.135 24.450 6.559 1.00 13.83 C ATOM 194 HA PHE A 17 45.703 20.915 3.876 1.00 0.00 H ATOM 195 HB2 PHE A 17 45.183 22.812 2.575 1.00 0.00 H ATOM 196 HB3 PHE A 17 43.497 22.290 2.349 1.00 0.00 H ATOM 197 HD2 PHE A 17 41.886 23.310 3.624 1.00 0.00 H ATOM 198 HE2 PHE A 17 41.174 24.497 5.672 1.00 0.00 H ATOM 199 HZ PHE A 17 42.824 24.975 7.463 1.00 0.00 H ATOM 200 HE1 PHE A 17 45.181 24.257 7.193 1.00 0.00 H ATOM 201 HD1 PHE A 17 45.884 23.068 5.141 1.00 0.00 H ATOM 202 H PHE A 17 43.974 19.689 1.755 1.00 0.00 H ATOM 203 N GLN A 18 44.040 19.988 5.505 1.00 15.85 N ATOM 204 CA GLN A 18 43.090 19.427 6.446 1.00 17.95 C ATOM 205 C GLN A 18 42.742 20.540 7.415 1.00 17.34 C ATOM 206 O GLN A 18 43.616 21.098 8.077 1.00 18.57 O ATOM 207 CB GLN A 18 43.693 18.247 7.209 1.00 21.80 C ATOM 208 CG GLN A 18 42.694 17.577 8.147 1.00 26.56 C ATOM 209 CD GLN A 18 43.288 16.420 8.926 1.00 29.24 C ATOM 210 OE1 GLN A 18 43.797 15.459 8.346 1.00 32.36 O ATOM 211 NE2 GLN A 18 43.218 16.504 10.250 1.00 32.06 N ATOM 212 HA GLN A 18 42.211 19.053 5.922 1.00 0.00 H ATOM 213 HB2 GLN A 18 44.044 17.508 6.488 1.00 0.00 H ATOM 214 HB3 GLN A 18 44.537 18.607 7.798 1.00 0.00 H ATOM 215 HG2 GLN A 18 42.331 18.322 8.855 1.00 0.00 H ATOM 216 HG3 GLN A 18 41.859 17.203 7.554 1.00 0.00 H ATOM 217 HE22 GLN A 18 42.779 17.335 10.696 1.00 0.00 H ATOM 218 HE21 GLN A 18 43.602 15.739 10.841 1.00 0.00 H ATOM 219 H GLN A 18 45.018 20.171 5.807 1.00 0.00 H ATOM 220 N GLN A 19 41.460 20.869 7.482 1.00 16.30 N ATOM 221 CA GLN A 19 41.006 21.923 8.369 1.00 18.29 C ATOM 222 C GLN A 19 41.461 21.669 9.799 1.00 19.17 C ATOM 223 O GLN A 19 41.561 20.521 10.241 1.00 19.06 O ATOM 224 CB GLN A 19 39.485 22.024 8.314 1.00 19.54 C ATOM 225 CG GLN A 19 38.759 20.814 8.857 1.00 20.78 C ATOM 226 CD GLN A 19 37.328 20.764 8.384 1.00 22.89 C ATOM 227 OE1 GLN A 19 37.068 20.575 7.197 1.00 25.22 O ATOM 228 NE2 GLN A 19 36.390 20.945 9.304 1.00 24.96 N ATOM 229 HA GLN A 19 41.444 22.864 8.037 1.00 0.00 H ATOM 230 HB2 GLN A 19 39.180 22.894 8.895 1.00 0.00 H ATOM 231 HB3 GLN A 19 39.189 22.161 7.274 1.00 0.00 H ATOM 232 HG2 GLN A 19 39.274 19.913 8.523 1.00 0.00 H ATOM 233 HG3 GLN A 19 38.770 20.854 9.946 1.00 0.00 H ATOM 234 HE22 GLN A 19 36.658 21.101 10.297 1.00 0.00 H ATOM 235 HE21 GLN A 19 35.386 20.930 9.033 1.00 0.00 H ATOM 236 H GLN A 19 40.770 20.364 6.890 1.00 0.00 H ATOM 237 N THR A 20 41.750 22.752 10.509 1.00 20.17 N ATOM 238 CA THR A 20 42.184 22.685 11.898 1.00 22.41 C ATOM 239 C THR A 20 41.098 23.322 12.755 1.00 22.12 C ATOM 240 O THR A 20 41.136 23.270 13.983 1.00 23.48 O ATOM 241 CB THR A 20 43.512 23.437 12.107 1.00 23.43 C ATOM 242 OG1 THR A 20 43.369 24.797 11.679 1.00 26.76 O ATOM 243 CG2 THR A 20 44.622 22.778 11.306 1.00 25.13 C ATOM 244 HA THR A 20 42.347 21.644 12.177 1.00 0.00 H ATOM 245 HB THR A 20 43.767 23.407 13.166 1.00 0.00 H ATOM 246 HG1 THR A 20 43.128 24.816 10.719 1.00 0.00 H ATOM 247 HG23 THR A 20 44.735 21.743 11.628 1.00 0.00 H ATOM 248 HG21 THR A 20 44.369 22.805 10.246 1.00 0.00 H ATOM 249 HG22 THR A 20 45.556 23.315 11.471 1.00 0.00 H ATOM 250 H THR A 20 41.663 23.684 10.057 1.00 0.00 H ATOM 251 N ASN A 21 40.133 23.934 12.081 1.00 19.30 N ATOM 252 CA ASN A 21 39.002 24.573 12.731 1.00 18.94 C ATOM 253 C ASN A 21 37.776 24.183 11.931 1.00 18.14 C ATOM 254 O ASN A 21 37.871 23.919 10.734 1.00 17.51 O ATOM 255 CB ASN A 21 39.155 26.094 12.738 1.00 18.80 C ATOM 256 CG ASN A 21 40.275 26.561 13.641 1.00 20.23 C ATOM 257 OD1 ASN A 21 41.300 27.053 13.175 1.00 21.44 O ATOM 258 ND2 ASN A 21 40.084 26.403 14.945 1.00 20.42 N ATOM 259 HA ASN A 21 38.928 24.254 13.771 1.00 0.00 H ATOM 260 HB2 ASN A 21 39.363 26.429 11.722 1.00 0.00 H ATOM 261 HB3 ASN A 21 38.221 26.538 13.082 1.00 0.00 H ATOM 262 HD22 ASN A 21 39.200 25.981 15.294 1.00 0.00 H ATOM 263 HD21 ASN A 21 40.819 26.701 15.618 1.00 0.00 H ATOM 264 H ASN A 21 40.189 23.957 11.043 1.00 0.00 H ATOM 265 N GLU A 22 36.628 24.146 12.593 1.00 18.84 N ATOM 266 CA GLU A 22 35.387 23.763 11.942 1.00 18.77 C ATOM 267 C GLU A 22 34.980 24.713 10.827 1.00 16.67 C ATOM 268 O GLU A 22 34.204 24.353 9.948 1.00 17.69 O ATOM 269 CB GLU A 22 34.272 23.670 12.980 1.00 20.81 C ATOM 270 CG GLU A 22 34.615 22.760 14.149 1.00 25.60 C ATOM 271 CD GLU A 22 33.455 22.581 15.102 1.00 28.46 C ATOM 272 OE1 GLU A 22 32.421 22.027 14.673 1.00 29.52 O ATOM 273 OE2 GLU A 22 33.573 22.995 16.275 1.00 30.92 O ATOM 274 HA GLU A 22 35.556 22.791 11.478 1.00 0.00 H ATOM 275 HB2 GLU A 22 34.073 24.670 13.366 1.00 0.00 H ATOM 276 HB3 GLU A 22 33.376 23.285 12.493 1.00 0.00 H ATOM 277 HG2 GLU A 22 34.902 21.783 13.760 1.00 0.00 H ATOM 278 HG3 GLU A 22 35.453 23.193 14.695 1.00 0.00 H ATOM 279 H GLU A 22 36.616 24.397 13.602 1.00 0.00 H ATOM 280 N ASP A 23 35.506 25.930 10.853 1.00 15.04 N ATOM 281 CA ASP A 23 35.159 26.891 9.820 1.00 13.36 C ATOM 282 C ASP A 23 36.179 26.879 8.688 1.00 11.57 C ATOM 283 O ASP A 23 36.208 27.774 7.855 1.00 11.41 O ATOM 284 CB ASP A 23 35.045 28.290 10.420 1.00 13.18 C ATOM 285 CG ASP A 23 36.371 28.829 10.893 1.00 12.93 C ATOM 286 OD1 ASP A 23 37.325 28.041 11.056 1.00 13.06 O ATOM 287 OD2 ASP A 23 36.444 30.054 11.107 1.00 14.18 O ATOM 288 HA ASP A 23 34.194 26.605 9.402 1.00 0.00 H ATOM 289 HB2 ASP A 23 34.645 28.963 9.662 1.00 0.00 H ATOM 290 HB3 ASP A 23 34.361 28.252 11.268 1.00 0.00 H ATOM 291 H ASP A 23 36.166 26.196 11.612 1.00 0.00 H ATOM 292 N GLU A 24 37.021 25.859 8.671 1.00 11.35 N ATOM 293 CA GLU A 24 38.009 25.750 7.620 1.00 10.96 C ATOM 294 C GLU A 24 37.577 24.741 6.590 1.00 11.86 C ATOM 295 O GLU A 24 36.821 23.813 6.875 1.00 13.26 O ATOM 296 CB GLU A 24 39.368 25.402 8.202 1.00 10.63 C ATOM 297 CG GLU A 24 39.979 26.618 8.850 1.00 11.54 C ATOM 298 CD GLU A 24 41.158 26.310 9.719 1.00 12.20 C ATOM 299 OE1 GLU A 24 41.709 25.198 9.619 1.00 15.11 O ATOM 300 OE2 GLU A 24 41.536 27.204 10.503 1.00 12.57 O ATOM 301 HA GLU A 24 38.097 26.715 7.122 1.00 0.00 H ATOM 302 HB2 GLU A 24 39.251 24.616 8.948 1.00 0.00 H ATOM 303 HB3 GLU A 24 40.023 25.050 7.405 1.00 0.00 H ATOM 304 HG2 GLU A 24 40.300 27.302 8.064 1.00 0.00 H ATOM 305 HG3 GLU A 24 39.217 27.101 9.462 1.00 0.00 H ATOM 306 H GLU A 24 36.973 25.134 9.415 1.00 0.00 H ATOM 307 N LEU A 25 38.065 24.953 5.382 1.00 11.33 N ATOM 308 CA LEU A 25 37.731 24.117 4.256 1.00 11.98 C ATOM 309 C LEU A 25 38.820 23.117 3.957 1.00 13.27 C ATOM 310 O LEU A 25 39.879 23.478 3.458 1.00 13.56 O ATOM 311 CB LEU A 25 37.516 25.000 3.039 1.00 10.63 C ATOM 312 CG LEU A 25 37.173 24.266 1.750 1.00 10.36 C ATOM 313 CD1 LEU A 25 35.799 23.639 1.889 1.00 11.38 C ATOM 314 CD2 LEU A 25 37.202 25.240 0.592 1.00 11.79 C ATOM 315 HA LEU A 25 36.825 23.561 4.500 1.00 0.00 H ATOM 316 HB2 LEU A 25 36.700 25.687 3.262 1.00 0.00 H ATOM 317 HB3 LEU A 25 38.431 25.568 2.869 1.00 0.00 H ATOM 318 HG LEU A 25 37.903 23.480 1.559 1.00 0.00 H ATOM 319 HD21 LEU A 25 36.472 26.031 0.766 1.00 0.00 H ATOM 320 HD22 LEU A 25 38.198 25.675 0.509 1.00 0.00 H ATOM 321 HD23 LEU A 25 36.956 24.713 -0.330 1.00 0.00 H ATOM 322 HD11 LEU A 25 35.804 22.936 2.722 1.00 0.00 H ATOM 323 HD12 LEU A 25 35.062 24.420 2.075 1.00 0.00 H ATOM 324 HD13 LEU A 25 35.547 23.112 0.969 1.00 0.00 H ATOM 325 H LEU A 25 38.714 25.752 5.237 1.00 0.00 H ATOM 326 N SER A 26 38.569 21.858 4.275 1.00 13.56 N ATOM 327 CA SER A 26 39.548 20.839 3.970 1.00 14.27 C ATOM 328 C SER A 26 39.426 20.596 2.481 1.00 13.88 C ATOM 329 O SER A 26 38.354 20.738 1.899 1.00 14.52 O ATOM 330 CB SER A 26 39.239 19.540 4.710 1.00 14.90 C ATOM 331 OG SER A 26 39.397 19.698 6.102 1.00 17.60 O ATOM 332 HA SER A 26 40.546 21.158 4.269 1.00 0.00 H ATOM 333 HB2 SER A 26 39.917 18.761 4.361 1.00 0.00 H ATOM 334 HB3 SER A 26 38.211 19.246 4.499 1.00 0.00 H ATOM 335 HG SER A 26 38.780 20.401 6.425 1.00 0.00 H ATOM 336 H SER A 26 37.675 21.603 4.741 1.00 0.00 H ATOM 337 N PHE A 27 40.533 20.258 1.850 1.00 14.30 N ATOM 338 CA PHE A 27 40.489 19.953 0.441 1.00 14.37 C ATOM 339 C PHE A 27 41.716 19.182 0.057 1.00 14.55 C ATOM 340 O PHE A 27 42.684 19.106 0.810 1.00 13.96 O ATOM 341 CB PHE A 27 40.335 21.218 -0.421 1.00 14.27 C ATOM 342 CG PHE A 27 41.360 22.285 -0.162 1.00 12.83 C ATOM 343 CD1 PHE A 27 42.711 22.064 -0.400 1.00 13.00 C ATOM 344 CD2 PHE A 27 40.957 23.547 0.262 1.00 13.66 C ATOM 345 CE1 PHE A 27 43.642 23.087 -0.224 1.00 13.40 C ATOM 346 CE2 PHE A 27 41.877 24.569 0.437 1.00 14.75 C ATOM 347 CZ PHE A 27 43.220 24.340 0.193 1.00 13.53 C ATOM 348 HA PHE A 27 39.607 19.341 0.252 1.00 0.00 H ATOM 349 HB2 PHE A 27 40.407 20.926 -1.469 1.00 0.00 H ATOM 350 HB3 PHE A 27 39.349 21.641 -0.230 1.00 0.00 H ATOM 351 HD2 PHE A 27 39.902 23.735 0.460 1.00 0.00 H ATOM 352 HE2 PHE A 27 41.543 25.553 0.767 1.00 0.00 H ATOM 353 HZ PHE A 27 43.944 25.143 0.328 1.00 0.00 H ATOM 354 HE1 PHE A 27 44.699 22.902 -0.414 1.00 0.00 H ATOM 355 HD1 PHE A 27 43.047 21.080 -0.728 1.00 0.00 H ATOM 356 H PHE A 27 41.435 20.211 2.366 1.00 0.00 H ATOM 357 N SER A 28 41.649 18.582 -1.115 1.00 14.59 N ATOM 358 CA SER A 28 42.752 17.803 -1.614 1.00 14.85 C ATOM 359 C SER A 28 43.321 18.519 -2.808 1.00 15.37 C ATOM 360 O SER A 28 42.639 19.318 -3.452 1.00 13.65 O ATOM 361 CB SER A 28 42.265 16.416 -2.019 1.00 16.09 C ATOM 362 OG SER A 28 41.702 15.753 -0.905 1.00 18.93 O ATOM 363 HA SER A 28 43.515 17.687 -0.845 1.00 0.00 H ATOM 364 HB2 SER A 28 43.106 15.835 -2.397 1.00 0.00 H ATOM 365 HB3 SER A 28 41.511 16.512 -2.800 1.00 0.00 H ATOM 366 HG SER A 28 41.390 14.855 -1.180 1.00 0.00 H ATOM 367 H SER A 28 40.786 18.673 -1.688 1.00 0.00 H ATOM 368 N LYS A 29 44.584 18.244 -3.090 1.00 14.98 N ATOM 369 CA LYS A 29 45.230 18.853 -4.226 1.00 16.01 C ATOM 370 C LYS A 29 44.331 18.612 -5.422 1.00 15.53 C ATOM 371 O LYS A 29 43.781 17.519 -5.587 1.00 15.86 O ATOM 372 CB LYS A 29 46.595 18.215 -4.467 1.00 17.61 C ATOM 373 CG LYS A 29 47.295 18.756 -5.694 1.00 18.84 C ATOM 374 CD LYS A 29 48.706 18.215 -5.811 1.00 21.52 C ATOM 375 CE LYS A 29 49.448 18.880 -6.956 1.00 24.20 C ATOM 376 NZ LYS A 29 50.852 18.391 -7.047 1.00 26.29 N ATOM 377 HA LYS A 29 45.386 19.918 -4.056 1.00 0.00 H ATOM 378 HB2 LYS A 29 47.224 18.403 -3.597 1.00 0.00 H ATOM 379 HB3 LYS A 29 46.459 17.141 -4.590 1.00 0.00 H ATOM 380 HG2 LYS A 29 46.730 18.468 -6.581 1.00 0.00 H ATOM 381 HG3 LYS A 29 47.336 19.843 -5.628 1.00 0.00 H ATOM 382 HD2 LYS A 29 49.240 18.406 -4.880 1.00 0.00 H ATOM 383 HD3 LYS A 29 48.663 17.141 -5.989 1.00 0.00 H ATOM 384 HE2 LYS A 29 49.457 19.958 -6.795 1.00 0.00 H ATOM 385 HE3 LYS A 29 48.933 18.657 -7.890 1.00 0.00 H ATOM 386 HZ1 LYS A 29 51.351 18.605 -6.160 1.00 0.00 H ATOM 387 HZ2 LYS A 29 50.850 17.363 -7.206 1.00 0.00 H ATOM 388 HZ3 LYS A 29 51.332 18.864 -7.839 1.00 0.00 H ATOM 389 H LYS A 29 45.115 17.583 -2.487 1.00 0.00 H ATOM 390 N GLY A 30 44.163 19.641 -6.238 1.00 15.04 N ATOM 391 CA GLY A 30 43.328 19.513 -7.412 1.00 15.22 C ATOM 392 C GLY A 30 41.920 20.012 -7.176 1.00 15.67 C ATOM 393 O GLY A 30 41.198 20.306 -8.123 1.00 16.65 O ATOM 394 HA3 GLY A 30 43.284 18.462 -7.697 1.00 0.00 H ATOM 395 HA2 GLY A 30 43.773 20.090 -8.223 1.00 0.00 H ATOM 396 H GLY A 30 44.634 20.546 -6.034 1.00 0.00 H ATOM 397 N ASP A 31 41.517 20.109 -5.915 1.00 14.04 N ATOM 398 CA ASP A 31 40.176 20.581 -5.621 1.00 12.97 C ATOM 399 C ASP A 31 39.972 21.993 -6.119 1.00 11.07 C ATOM 400 O ASP A 31 40.822 22.867 -5.936 1.00 11.74 O ATOM 401 CB ASP A 31 39.896 20.521 -4.126 1.00 13.34 C ATOM 402 CG ASP A 31 39.550 19.131 -3.669 1.00 12.10 C ATOM 403 OD1 ASP A 31 39.410 18.252 -4.544 1.00 17.08 O ATOM 404 OD2 ASP A 31 39.413 18.919 -2.452 1.00 14.40 O ATOM 405 HA ASP A 31 39.478 19.924 -6.140 1.00 0.00 H ATOM 406 HB2 ASP A 31 40.783 20.857 -3.589 1.00 0.00 H ATOM 407 HB3 ASP A 31 39.061 21.184 -3.898 1.00 0.00 H ATOM 408 H ASP A 31 42.160 19.848 -5.140 1.00 0.00 H ATOM 409 N VAL A 32 38.837 22.207 -6.768 1.00 10.83 N ATOM 410 CA VAL A 32 38.503 23.510 -7.291 1.00 10.81 C ATOM 411 C VAL A 32 37.795 24.255 -6.186 1.00 10.40 C ATOM 412 O VAL A 32 36.851 23.761 -5.583 1.00 10.68 O ATOM 413 CB VAL A 32 37.600 23.391 -8.510 1.00 10.82 C ATOM 414 CG1 VAL A 32 37.115 24.756 -8.933 1.00 12.56 C ATOM 415 CG2 VAL A 32 38.373 22.733 -9.641 1.00 13.56 C ATOM 416 HA VAL A 32 39.402 24.037 -7.609 1.00 0.00 H ATOM 417 HB VAL A 32 36.732 22.780 -8.262 1.00 0.00 H ATOM 418 HG11 VAL A 32 36.555 25.211 -8.116 1.00 0.00 H ATOM 419 HG12 VAL A 32 37.971 25.383 -9.182 1.00 0.00 H ATOM 420 HG13 VAL A 32 36.470 24.657 -9.806 1.00 0.00 H ATOM 421 HG21 VAL A 32 39.243 23.342 -9.887 1.00 0.00 H ATOM 422 HG22 VAL A 32 38.699 21.741 -9.328 1.00 0.00 H ATOM 423 HG23 VAL A 32 37.730 22.646 -10.517 1.00 0.00 H ATOM 424 H VAL A 32 38.172 21.419 -6.904 1.00 0.00 H ATOM 425 N ILE A 33 38.271 25.459 -5.927 1.00 9.05 N ATOM 426 CA ILE A 33 37.731 26.259 -4.857 1.00 10.04 C ATOM 427 C ILE A 33 37.265 27.598 -5.357 1.00 9.81 C ATOM 428 O ILE A 33 37.911 28.228 -6.189 1.00 11.09 O ATOM 429 CB ILE A 33 38.806 26.464 -3.792 1.00 9.74 C ATOM 430 CG1 ILE A 33 39.185 25.112 -3.190 1.00 11.49 C ATOM 431 CG2 ILE A 33 38.316 27.417 -2.723 1.00 11.41 C ATOM 432 CD1 ILE A 33 40.573 25.079 -2.603 1.00 13.67 C ATOM 433 HA ILE A 33 36.873 25.735 -4.436 1.00 0.00 H ATOM 434 HB ILE A 33 39.691 26.906 -4.249 1.00 0.00 H ATOM 435 HG12 ILE A 33 38.471 24.874 -2.401 1.00 0.00 H ATOM 436 HG13 ILE A 33 39.124 24.357 -3.973 1.00 0.00 H ATOM 437 HD11 ILE A 33 41.301 25.304 -3.382 1.00 0.00 H ATOM 438 HD12 ILE A 33 40.648 25.822 -1.809 1.00 0.00 H ATOM 439 HD13 ILE A 33 40.770 24.088 -2.195 1.00 0.00 H ATOM 440 HG21 ILE A 33 38.078 28.379 -3.177 1.00 0.00 H ATOM 441 HG22 ILE A 33 37.423 27.005 -2.252 1.00 0.00 H ATOM 442 HG23 ILE A 33 39.095 27.551 -1.973 1.00 0.00 H ATOM 443 H ILE A 33 39.049 25.836 -6.505 1.00 0.00 H ATOM 444 N HIS A 34 36.116 28.015 -4.854 1.00 10.02 N ATOM 445 CA HIS A 34 35.560 29.295 -5.205 1.00 9.07 C ATOM 446 C HIS A 34 35.867 30.197 -4.048 1.00 9.52 C ATOM 447 O HIS A 34 35.418 29.961 -2.938 1.00 10.31 O ATOM 448 CB HIS A 34 34.069 29.167 -5.416 1.00 10.02 C ATOM 449 CG HIS A 34 33.729 28.392 -6.639 1.00 10.80 C ATOM 450 ND1 HIS A 34 33.893 27.027 -6.728 1.00 11.99 N ATOM 451 CD2 HIS A 34 33.352 28.810 -7.866 1.00 10.16 C ATOM 452 CE1 HIS A 34 33.634 26.642 -7.965 1.00 6.94 C ATOM 453 NE2 HIS A 34 33.305 27.704 -8.674 1.00 12.97 N ATOM 454 HA HIS A 34 35.978 29.689 -6.131 1.00 0.00 H ATOM 455 HB2 HIS A 34 33.636 28.664 -4.552 1.00 0.00 H ATOM 456 HB3 HIS A 34 33.642 30.166 -5.505 1.00 0.00 H ATOM 457 HD2 HIS A 34 33.127 29.835 -8.159 1.00 0.00 H ATOM 458 HE1 HIS A 34 33.684 25.619 -8.337 1.00 0.00 H ATOM 459 H HIS A 34 35.601 27.403 -4.189 1.00 0.00 H ATOM 460 N VAL A 35 36.655 31.222 -4.322 1.00 9.54 N ATOM 461 CA VAL A 35 37.060 32.143 -3.288 1.00 9.77 C ATOM 462 C VAL A 35 35.928 33.104 -3.011 1.00 10.35 C ATOM 463 O VAL A 35 35.503 33.849 -3.886 1.00 11.67 O ATOM 464 CB VAL A 35 38.311 32.889 -3.710 1.00 10.12 C ATOM 465 CG1 VAL A 35 38.759 33.803 -2.599 1.00 10.91 C ATOM 466 CG2 VAL A 35 39.404 31.882 -4.055 1.00 10.54 C ATOM 467 HA VAL A 35 37.291 31.593 -2.376 1.00 0.00 H ATOM 468 HB VAL A 35 38.101 33.497 -4.590 1.00 0.00 H ATOM 469 HG11 VAL A 35 37.968 34.520 -2.379 1.00 0.00 H ATOM 470 HG12 VAL A 35 38.974 33.212 -1.709 1.00 0.00 H ATOM 471 HG13 VAL A 35 39.658 34.336 -2.909 1.00 0.00 H ATOM 472 HG21 VAL A 35 39.621 31.269 -3.180 1.00 0.00 H ATOM 473 HG22 VAL A 35 39.065 31.245 -4.872 1.00 0.00 H ATOM 474 HG23 VAL A 35 40.305 32.415 -4.359 1.00 0.00 H ATOM 475 H VAL A 35 36.988 31.367 -5.297 1.00 0.00 H ATOM 476 N THR A 36 35.437 33.070 -1.782 1.00 10.95 N ATOM 477 CA THR A 36 34.323 33.916 -1.408 1.00 11.00 C ATOM 478 C THR A 36 34.725 35.023 -0.462 1.00 11.25 C ATOM 479 O THR A 36 33.970 35.957 -0.229 1.00 12.29 O ATOM 480 CB THR A 36 33.220 33.084 -0.775 1.00 11.68 C ATOM 481 OG1 THR A 36 33.745 32.406 0.367 1.00 12.50 O ATOM 482 CG2 THR A 36 32.700 32.056 -1.771 1.00 12.18 C ATOM 483 HA THR A 36 33.961 34.382 -2.325 1.00 0.00 H ATOM 484 HB THR A 36 32.401 33.740 -0.480 1.00 0.00 H ATOM 485 HG1 THR A 36 34.078 33.071 1.020 1.00 0.00 H ATOM 486 HG23 THR A 36 32.298 32.569 -2.645 1.00 0.00 H ATOM 487 HG21 THR A 36 33.517 31.402 -2.076 1.00 0.00 H ATOM 488 HG22 THR A 36 31.914 31.463 -1.303 1.00 0.00 H ATOM 489 H THR A 36 35.856 32.429 -1.078 1.00 0.00 H ATOM 490 N ARG A 37 35.912 34.918 0.103 1.00 10.55 N ATOM 491 CA ARG A 37 36.373 35.970 0.976 1.00 11.08 C ATOM 492 C ARG A 37 37.876 35.979 0.985 1.00 10.82 C ATOM 493 O ARG A 37 38.522 34.944 1.115 1.00 10.30 O ATOM 494 CB ARG A 37 35.838 35.789 2.388 1.00 11.33 C ATOM 495 CG ARG A 37 36.270 36.899 3.309 1.00 11.74 C ATOM 496 CD ARG A 37 35.587 36.773 4.636 1.00 12.10 C ATOM 497 NE ARG A 37 36.157 37.698 5.599 1.00 12.62 N ATOM 498 CZ ARG A 37 35.789 37.758 6.872 1.00 14.63 C ATOM 499 NH1 ARG A 37 34.845 36.945 7.328 1.00 15.27 N ATOM 500 NH2 ARG A 37 36.375 38.622 7.689 1.00 16.95 N ATOM 501 HA ARG A 37 36.001 36.924 0.603 1.00 0.00 H ATOM 502 HB2 ARG A 37 34.749 35.768 2.351 1.00 0.00 H ATOM 503 HB3 ARG A 37 36.205 34.842 2.784 1.00 0.00 H ATOM 504 HG2 ARG A 37 37.349 36.846 3.454 1.00 0.00 H ATOM 505 HG3 ARG A 37 36.011 37.859 2.861 1.00 0.00 H ATOM 506 HD2 ARG A 37 35.707 35.754 5.005 1.00 0.00 H ATOM 507 HD3 ARG A 37 34.526 36.992 4.514 1.00 0.00 H ATOM 508 HE ARG A 37 36.897 38.352 5.272 1.00 0.00 H ATOM 509 HH12 ARG A 37 34.556 36.992 8.326 1.00 0.00 H ATOM 510 HH11 ARG A 37 34.394 36.261 6.687 1.00 0.00 H ATOM 511 HH22 ARG A 37 36.088 38.671 8.687 1.00 0.00 H ATOM 512 HH21 ARG A 37 37.122 39.251 7.332 1.00 0.00 H ATOM 513 H ARG A 37 36.509 34.086 -0.079 1.00 0.00 H ATOM 514 N VAL A 38 38.429 37.167 0.821 1.00 10.90 N ATOM 515 CA VAL A 38 39.860 37.328 0.811 1.00 10.89 C ATOM 516 C VAL A 38 40.244 38.242 1.949 1.00 10.75 C ATOM 517 O VAL A 38 39.662 39.313 2.129 1.00 12.56 O ATOM 518 CB VAL A 38 40.323 37.940 -0.515 1.00 10.44 C ATOM 519 CG1 VAL A 38 41.800 38.284 -0.455 1.00 12.92 C ATOM 520 CG2 VAL A 38 40.060 36.958 -1.644 1.00 12.07 C ATOM 521 HA VAL A 38 40.336 36.354 0.925 1.00 0.00 H ATOM 522 HB VAL A 38 39.765 38.858 -0.697 1.00 0.00 H ATOM 523 HG11 VAL A 38 41.972 39.002 0.346 1.00 0.00 H ATOM 524 HG12 VAL A 38 42.375 37.378 -0.262 1.00 0.00 H ATOM 525 HG13 VAL A 38 42.110 38.717 -1.406 1.00 0.00 H ATOM 526 HG21 VAL A 38 40.610 36.036 -1.457 1.00 0.00 H ATOM 527 HG22 VAL A 38 38.993 36.743 -1.695 1.00 0.00 H ATOM 528 HG23 VAL A 38 40.390 37.394 -2.587 1.00 0.00 H ATOM 529 H VAL A 38 37.820 38.001 0.697 1.00 0.00 H ATOM 530 N GLU A 39 41.203 37.791 2.740 1.00 9.95 N ATOM 531 CA GLU A 39 41.704 38.573 3.848 1.00 9.45 C ATOM 532 C GLU A 39 43.192 38.420 3.773 1.00 9.76 C ATOM 533 O GLU A 39 43.690 37.363 3.400 1.00 10.07 O ATOM 534 CB GLU A 39 41.232 38.016 5.185 1.00 11.50 C ATOM 535 CG GLU A 39 39.747 38.108 5.434 1.00 12.14 C ATOM 536 CD GLU A 39 39.249 39.532 5.514 1.00 12.40 C ATOM 537 OE1 GLU A 39 40.064 40.446 5.766 1.00 13.54 O ATOM 538 OE2 GLU A 39 38.031 39.728 5.337 1.00 14.90 O ATOM 539 HA GLU A 39 41.359 39.605 3.785 1.00 0.00 H ATOM 540 HB2 GLU A 39 41.517 36.965 5.232 1.00 0.00 H ATOM 541 HB3 GLU A 39 41.741 38.565 5.977 1.00 0.00 H ATOM 542 HG2 GLU A 39 39.226 37.603 4.621 1.00 0.00 H ATOM 543 HG3 GLU A 39 39.521 37.607 6.375 1.00 0.00 H ATOM 544 H GLU A 39 41.607 36.850 2.560 1.00 0.00 H ATOM 545 N GLU A 40 43.913 39.470 4.111 1.00 9.16 N ATOM 546 CA GLU A 40 45.350 39.363 4.093 1.00 9.93 C ATOM 547 C GLU A 40 45.696 38.429 5.233 1.00 9.77 C ATOM 548 O GLU A 40 44.886 38.214 6.136 1.00 9.61 O ATOM 549 CB GLU A 40 45.989 40.731 4.340 1.00 9.68 C ATOM 550 CG GLU A 40 45.640 41.391 5.672 1.00 10.66 C ATOM 551 CD GLU A 40 46.472 40.882 6.837 1.00 8.83 C ATOM 552 OE1 GLU A 40 47.463 40.192 6.662 1.00 10.09 O ATOM 553 OE2 GLU A 40 46.071 41.243 8.033 1.00 7.97 O ATOM 554 HA GLU A 40 45.714 38.999 3.132 1.00 0.00 H ATOM 555 HB2 GLU A 40 47.071 40.608 4.300 1.00 0.00 H ATOM 556 HB3 GLU A 40 45.670 41.400 3.540 1.00 0.00 H ATOM 557 HG2 GLU A 40 45.799 42.465 5.577 1.00 0.00 H ATOM 558 HG3 GLU A 40 44.589 41.198 5.888 1.00 0.00 H ATOM 559 H GLU A 40 43.453 40.361 4.386 1.00 0.00 H ATOM 560 N GLY A 41 46.878 37.838 5.192 1.00 10.28 N ATOM 561 CA GLY A 41 47.247 37.012 6.315 1.00 9.68 C ATOM 562 C GLY A 41 47.416 35.538 6.103 1.00 10.68 C ATOM 563 O GLY A 41 47.733 34.829 7.050 1.00 11.24 O ATOM 564 HA3 GLY A 41 46.476 37.140 7.074 1.00 0.00 H ATOM 565 HA2 GLY A 41 48.195 37.392 6.695 1.00 0.00 H ATOM 566 H GLY A 41 47.517 37.964 4.381 1.00 0.00 H ATOM 567 N GLY A 42 47.183 35.063 4.888 1.00 9.78 N ATOM 568 CA GLY A 42 47.400 33.660 4.620 1.00 9.78 C ATOM 569 C GLY A 42 46.175 32.803 4.501 1.00 8.82 C ATOM 570 O GLY A 42 46.281 31.616 4.209 1.00 8.68 O ATOM 571 HA3 GLY A 42 48.008 33.258 5.431 1.00 0.00 H ATOM 572 HA2 GLY A 42 47.950 33.583 3.682 1.00 0.00 H ATOM 573 H GLY A 42 46.847 35.695 4.134 1.00 0.00 H ATOM 574 N TRP A 43 45.011 33.401 4.712 1.00 8.67 N ATOM 575 CA TRP A 43 43.785 32.646 4.636 1.00 9.01 C ATOM 576 C TRP A 43 42.710 33.309 3.834 1.00 8.96 C ATOM 577 O TRP A 43 42.494 34.514 3.915 1.00 9.63 O ATOM 578 CB TRP A 43 43.227 32.393 6.022 1.00 9.15 C ATOM 579 CG TRP A 43 44.074 31.529 6.824 1.00 8.65 C ATOM 580 CD1 TRP A 43 45.221 31.874 7.476 1.00 9.91 C ATOM 581 CD2 TRP A 43 43.861 30.147 7.082 1.00 8.95 C ATOM 582 NE1 TRP A 43 45.733 30.786 8.129 1.00 10.06 N ATOM 583 CE2 TRP A 43 44.916 29.709 7.904 1.00 9.79 C ATOM 584 CE3 TRP A 43 42.876 29.229 6.697 1.00 10.46 C ATOM 585 CZ2 TRP A 43 45.015 28.392 8.354 1.00 11.25 C ATOM 586 CZ3 TRP A 43 42.973 27.924 7.141 1.00 11.42 C ATOM 587 CH2 TRP A 43 44.036 27.516 7.963 1.00 12.01 C ATOM 588 HA TRP A 43 44.059 31.718 4.135 1.00 0.00 H ATOM 589 HB2 TRP A 43 43.121 33.349 6.534 1.00 0.00 H ATOM 590 HB3 TRP A 43 42.248 31.925 5.923 1.00 0.00 H ATOM 591 HE1 TRP A 43 46.601 30.778 8.702 1.00 0.00 H ATOM 592 HD1 TRP A 43 45.665 32.870 7.477 1.00 0.00 H ATOM 593 HZ2 TRP A 43 45.839 28.072 8.992 1.00 0.00 H ATOM 594 HH2 TRP A 43 44.084 26.480 8.298 1.00 0.00 H ATOM 595 HZ3 TRP A 43 42.212 27.200 6.849 1.00 0.00 H ATOM 596 HE3 TRP A 43 42.048 29.538 6.059 1.00 0.00 H ATOM 597 H TRP A 43 44.982 34.417 4.933 1.00 0.00 H ATOM 598 N TRP A 44 42.036 32.489 3.054 1.00 8.38 N ATOM 599 CA TRP A 44 40.924 32.955 2.272 1.00 8.21 C ATOM 600 C TRP A 44 39.794 32.061 2.658 1.00 9.09 C ATOM 601 O TRP A 44 39.987 30.995 3.245 1.00 8.98 O ATOM 602 CB TRP A 44 41.147 32.759 0.794 1.00 8.42 C ATOM 603 CG TRP A 44 42.163 33.620 0.209 1.00 8.95 C ATOM 604 CD1 TRP A 44 42.810 34.673 0.795 1.00 8.27 C ATOM 605 CD2 TRP A 44 42.644 33.538 -1.124 1.00 8.64 C ATOM 606 NE1 TRP A 44 43.667 35.252 -0.108 1.00 9.08 N ATOM 607 CE2 TRP A 44 43.582 34.575 -1.295 1.00 9.03 C ATOM 608 CE3 TRP A 44 42.369 32.687 -2.198 1.00 9.84 C ATOM 609 CZ2 TRP A 44 44.247 34.785 -2.498 1.00 9.01 C ATOM 610 CZ3 TRP A 44 43.027 32.892 -3.389 1.00 8.43 C ATOM 611 CH2 TRP A 44 43.957 33.934 -3.533 1.00 9.95 C ATOM 612 HA TRP A 44 40.758 34.017 2.451 1.00 0.00 H ATOM 613 HB2 TRP A 44 41.445 31.723 0.631 1.00 0.00 H ATOM 614 HB3 TRP A 44 40.205 32.950 0.281 1.00 0.00 H ATOM 615 HE1 TRP A 44 44.280 36.071 0.079 1.00 0.00 H ATOM 616 HD1 TRP A 44 42.667 35.003 1.824 1.00 0.00 H ATOM 617 HZ2 TRP A 44 44.969 35.593 -2.613 1.00 0.00 H ATOM 618 HH2 TRP A 44 44.460 34.070 -4.490 1.00 0.00 H ATOM 619 HZ3 TRP A 44 42.823 32.235 -4.234 1.00 0.00 H ATOM 620 HE3 TRP A 44 41.647 31.877 -2.094 1.00 0.00 H ATOM 621 H TRP A 44 42.313 31.488 3.003 1.00 0.00 H ATOM 622 N GLU A 45 38.600 32.492 2.322 1.00 8.55 N ATOM 623 CA GLU A 45 37.471 31.664 2.597 1.00 8.55 C ATOM 624 C GLU A 45 36.898 31.354 1.240 1.00 8.65 C ATOM 625 O GLU A 45 36.966 32.156 0.311 1.00 9.14 O ATOM 626 CB GLU A 45 36.457 32.382 3.465 1.00 10.35 C ATOM 627 CG GLU A 45 35.426 31.429 3.989 1.00 11.67 C ATOM 628 CD GLU A 45 34.411 32.111 4.850 1.00 12.32 C ATOM 629 OE1 GLU A 45 34.200 33.322 4.655 1.00 14.50 O ATOM 630 OE2 GLU A 45 33.822 31.421 5.703 1.00 13.88 O ATOM 631 HA GLU A 45 37.745 30.765 3.150 1.00 0.00 H ATOM 632 HB2 GLU A 45 36.973 32.847 4.305 1.00 0.00 H ATOM 633 HB3 GLU A 45 35.962 33.152 2.873 1.00 0.00 H ATOM 634 HG2 GLU A 45 34.916 30.965 3.145 1.00 0.00 H ATOM 635 HG3 GLU A 45 35.926 30.660 4.578 1.00 0.00 H ATOM 636 H GLU A 45 38.480 33.418 1.865 1.00 0.00 H ATOM 637 N GLY A 46 36.342 30.173 1.111 1.00 9.69 N ATOM 638 CA GLY A 46 35.790 29.838 -0.168 1.00 9.70 C ATOM 639 C GLY A 46 35.037 28.561 -0.028 1.00 10.04 C ATOM 640 O GLY A 46 34.828 28.041 1.065 1.00 9.09 O ATOM 641 HA3 GLY A 46 36.592 29.716 -0.896 1.00 0.00 H ATOM 642 HA2 GLY A 46 35.117 30.629 -0.499 1.00 0.00 H ATOM 643 H GLY A 46 36.303 29.505 1.907 1.00 0.00 H ATOM 644 N THR A 47 34.642 28.039 -1.168 1.00 10.10 N ATOM 645 CA THR A 47 33.891 26.826 -1.165 1.00 10.37 C ATOM 646 C THR A 47 34.482 25.875 -2.152 1.00 9.62 C ATOM 647 O THR A 47 35.141 26.257 -3.114 1.00 9.47 O ATOM 648 CB THR A 47 32.442 27.081 -1.564 1.00 11.14 C ATOM 649 OG1 THR A 47 32.403 27.534 -2.920 1.00 10.69 O ATOM 650 CG2 THR A 47 31.834 28.148 -0.681 1.00 11.35 C ATOM 651 HA THR A 47 33.922 26.412 -0.157 1.00 0.00 H ATOM 652 HB THR A 47 31.877 26.155 -1.453 1.00 0.00 H ATOM 653 HG1 THR A 47 32.794 26.842 -3.509 1.00 0.00 H ATOM 654 HG23 THR A 47 31.857 27.816 0.357 1.00 0.00 H ATOM 655 HG21 THR A 47 32.406 29.070 -0.781 1.00 0.00 H ATOM 656 HG22 THR A 47 30.802 28.324 -0.984 1.00 0.00 H ATOM 657 H THR A 47 34.876 28.507 -2.067 1.00 0.00 H ATOM 658 N HIS A 48 34.257 24.613 -1.875 1.00 9.70 N ATOM 659 CA HIS A 48 34.688 23.573 -2.757 1.00 8.90 C ATOM 660 C HIS A 48 33.546 22.603 -2.699 1.00 9.89 C ATOM 661 O HIS A 48 33.186 22.128 -1.626 1.00 10.38 O ATOM 662 CB HIS A 48 35.945 22.883 -2.281 1.00 9.89 C ATOM 663 CG HIS A 48 36.208 21.626 -3.032 1.00 10.15 C ATOM 664 ND1 HIS A 48 35.997 20.377 -2.493 1.00 13.05 N ATOM 665 CD2 HIS A 48 36.521 21.429 -4.332 1.00 9.16 C ATOM 666 CE1 HIS A 48 36.168 19.464 -3.433 1.00 9.93 C ATOM 667 NE2 HIS A 48 36.486 20.077 -4.557 1.00 12.19 N ATOM 668 HA HIS A 48 34.924 23.958 -3.749 1.00 0.00 H ATOM 669 HB2 HIS A 48 36.790 23.558 -2.416 1.00 0.00 H ATOM 670 HB3 HIS A 48 35.837 22.645 -1.223 1.00 0.00 H ATOM 671 HD2 HIS A 48 36.757 22.201 -5.065 1.00 0.00 H ATOM 672 HE1 HIS A 48 36.064 18.387 -3.302 1.00 0.00 H ATOM 673 H HIS A 48 33.756 24.364 -0.998 1.00 0.00 H ATOM 674 N ASN A 49 32.979 22.315 -3.858 1.00 10.15 N ATOM 675 CA ASN A 49 31.849 21.424 -3.918 1.00 10.85 C ATOM 676 C ASN A 49 30.839 21.887 -2.887 1.00 11.00 C ATOM 677 O ASN A 49 30.523 23.071 -2.852 1.00 10.96 O ATOM 678 CB ASN A 49 32.311 19.991 -3.693 1.00 10.29 C ATOM 679 CG ASN A 49 33.062 19.466 -4.885 1.00 10.05 C ATOM 680 OD1 ASN A 49 33.271 20.201 -5.848 1.00 12.36 O ATOM 681 ND2 ASN A 49 33.473 18.212 -4.840 1.00 12.51 N ATOM 682 HA ASN A 49 31.373 21.443 -4.899 1.00 0.00 H ATOM 683 HB2 ASN A 49 32.963 19.961 -2.820 1.00 0.00 H ATOM 684 HB3 ASN A 49 31.440 19.360 -3.516 1.00 0.00 H ATOM 685 HD22 ASN A 49 33.272 17.629 -4.003 1.00 0.00 H ATOM 686 HD21 ASN A 49 33.998 17.808 -5.642 1.00 0.00 H ATOM 687 H ASN A 49 33.352 22.735 -4.733 1.00 0.00 H ATOM 688 N GLY A 50 30.347 20.991 -2.044 1.00 11.73 N ATOM 689 CA GLY A 50 29.346 21.402 -1.077 1.00 12.52 C ATOM 690 C GLY A 50 29.869 21.990 0.213 1.00 13.62 C ATOM 691 O GLY A 50 29.089 22.295 1.108 1.00 14.69 O ATOM 692 HA3 GLY A 50 28.747 20.527 -0.825 1.00 0.00 H ATOM 693 HA2 GLY A 50 28.712 22.151 -1.552 1.00 0.00 H ATOM 694 H GLY A 50 30.674 20.004 -2.075 1.00 0.00 H ATOM 695 N ARG A 51 31.177 22.174 0.318 1.00 12.93 N ATOM 696 CA ARG A 51 31.740 22.695 1.550 1.00 12.99 C ATOM 697 C ARG A 51 32.269 24.109 1.462 1.00 12.67 C ATOM 698 O ARG A 51 32.646 24.596 0.398 1.00 11.85 O ATOM 699 CB ARG A 51 32.822 21.744 2.049 1.00 14.06 C ATOM 700 CG ARG A 51 32.244 20.383 2.382 1.00 14.22 C ATOM 701 CD ARG A 51 33.286 19.387 2.826 1.00 16.04 C ATOM 702 NE ARG A 51 34.218 19.053 1.755 1.00 19.37 N ATOM 703 CZ ARG A 51 35.440 19.559 1.649 1.00 18.73 C ATOM 704 NH1 ARG A 51 35.878 20.424 2.551 1.00 20.34 N ATOM 705 NH2 ARG A 51 36.226 19.201 0.644 1.00 20.29 N ATOM 706 HA ARG A 51 30.916 22.754 2.261 1.00 0.00 H ATOM 707 HB2 ARG A 51 33.580 21.629 1.274 1.00 0.00 H ATOM 708 HB3 ARG A 51 33.280 22.165 2.944 1.00 0.00 H ATOM 709 HG2 ARG A 51 31.515 20.503 3.184 1.00 0.00 H ATOM 710 HG3 ARG A 51 31.746 19.991 1.495 1.00 0.00 H ATOM 711 HD2 ARG A 51 32.785 18.476 3.153 1.00 0.00 H ATOM 712 HD3 ARG A 51 33.846 19.811 3.660 1.00 0.00 H ATOM 713 HE ARG A 51 33.905 18.376 1.030 1.00 0.00 H ATOM 714 HH12 ARG A 51 36.836 20.821 2.469 1.00 0.00 H ATOM 715 HH11 ARG A 51 35.264 20.706 3.342 1.00 0.00 H ATOM 716 HH22 ARG A 51 37.183 19.600 0.565 1.00 0.00 H ATOM 717 HH21 ARG A 51 35.886 18.521 -0.066 1.00 0.00 H ATOM 718 H ARG A 51 31.800 21.945 -0.482 1.00 0.00 H ATOM 719 N THR A 52 32.275 24.769 2.608 1.00 13.25 N ATOM 720 CA THR A 52 32.745 26.134 2.694 1.00 14.10 C ATOM 721 C THR A 52 33.717 26.224 3.837 1.00 13.30 C ATOM 722 O THR A 52 33.670 25.442 4.782 1.00 13.92 O ATOM 723 CB THR A 52 31.612 27.117 3.014 1.00 16.04 C ATOM 724 OG1 THR A 52 31.068 26.803 4.300 1.00 21.78 O ATOM 725 CG2 THR A 52 30.517 27.028 1.988 1.00 15.94 C ATOM 726 HA THR A 52 33.186 26.391 1.731 1.00 0.00 H ATOM 727 HB THR A 52 32.019 28.128 3.006 1.00 0.00 H ATOM 728 HG1 THR A 52 31.779 26.879 4.985 1.00 0.00 H ATOM 729 HG23 THR A 52 30.922 27.266 1.004 1.00 0.00 H ATOM 730 HG21 THR A 52 30.110 26.017 1.980 1.00 0.00 H ATOM 731 HG22 THR A 52 29.728 27.737 2.238 1.00 0.00 H ATOM 732 H THR A 52 31.933 24.295 3.468 1.00 0.00 H ATOM 733 N GLY A 53 34.611 27.187 3.755 1.00 11.44 N ATOM 734 CA GLY A 53 35.528 27.339 4.849 1.00 9.58 C ATOM 735 C GLY A 53 36.759 28.094 4.468 1.00 9.31 C ATOM 736 O GLY A 53 37.022 28.365 3.298 1.00 9.53 O ATOM 737 HA3 GLY A 53 35.820 26.349 5.200 1.00 0.00 H ATOM 738 HA2 GLY A 53 35.025 27.875 5.654 1.00 0.00 H ATOM 739 H GLY A 53 34.651 27.815 2.927 1.00 0.00 H ATOM 740 N TRP A 54 37.501 28.441 5.503 1.00 8.79 N ATOM 741 CA TRP A 54 38.741 29.149 5.353 1.00 9.13 C ATOM 742 C TRP A 54 39.796 28.145 5.014 1.00 9.07 C ATOM 743 O TRP A 54 39.747 26.995 5.440 1.00 9.77 O ATOM 744 CB TRP A 54 39.117 29.833 6.652 1.00 10.28 C ATOM 745 CG TRP A 54 38.235 30.950 6.950 1.00 9.84 C ATOM 746 CD1 TRP A 54 37.060 30.910 7.630 1.00 9.91 C ATOM 747 CD2 TRP A 54 38.423 32.296 6.533 1.00 10.89 C ATOM 748 NE1 TRP A 54 36.499 32.162 7.666 1.00 11.11 N ATOM 749 CE2 TRP A 54 37.316 33.033 6.998 1.00 10.41 C ATOM 750 CE3 TRP A 54 39.421 32.956 5.806 1.00 10.25 C ATOM 751 CZ2 TRP A 54 37.177 34.398 6.764 1.00 10.39 C ATOM 752 CZ3 TRP A 54 39.284 34.314 5.570 1.00 11.05 C ATOM 753 CH2 TRP A 54 38.169 35.021 6.050 1.00 10.83 C ATOM 754 HA TRP A 54 38.646 29.905 4.574 1.00 0.00 H ATOM 755 HB2 TRP A 54 39.055 29.108 7.464 1.00 0.00 H ATOM 756 HB3 TRP A 54 40.140 30.202 6.574 1.00 0.00 H ATOM 757 HE1 TRP A 54 35.599 32.409 8.126 1.00 0.00 H ATOM 758 HD1 TRP A 54 36.627 30.017 8.080 1.00 0.00 H ATOM 759 HZ2 TRP A 54 36.313 34.951 7.134 1.00 0.00 H ATOM 760 HH2 TRP A 54 38.090 36.090 5.850 1.00 0.00 H ATOM 761 HZ3 TRP A 54 40.052 34.841 5.004 1.00 0.00 H ATOM 762 HE3 TRP A 54 40.289 32.412 5.433 1.00 0.00 H ATOM 763 H TRP A 54 37.176 28.193 6.459 1.00 0.00 H ATOM 764 N PHE A 55 40.766 28.590 4.245 1.00 9.44 N ATOM 765 CA PHE A 55 41.839 27.714 3.859 1.00 9.49 C ATOM 766 C PHE A 55 43.045 28.578 3.600 1.00 9.67 C ATOM 767 O PHE A 55 42.927 29.781 3.355 1.00 8.87 O ATOM 768 CB PHE A 55 41.443 26.941 2.610 1.00 9.39 C ATOM 769 CG PHE A 55 41.096 27.813 1.459 1.00 8.82 C ATOM 770 CD1 PHE A 55 42.084 28.279 0.610 1.00 8.93 C ATOM 771 CD2 PHE A 55 39.781 28.205 1.241 1.00 8.84 C ATOM 772 CE1 PHE A 55 41.776 29.122 -0.436 1.00 8.98 C ATOM 773 CE2 PHE A 55 39.461 29.048 0.194 1.00 8.97 C ATOM 774 CZ PHE A 55 40.457 29.510 -0.647 1.00 9.62 C ATOM 775 HA PHE A 55 42.061 26.987 4.640 1.00 0.00 H ATOM 776 HB2 PHE A 55 42.277 26.302 2.320 1.00 0.00 H ATOM 777 HB3 PHE A 55 40.578 26.321 2.847 1.00 0.00 H ATOM 778 HD2 PHE A 55 38.994 27.844 1.903 1.00 0.00 H ATOM 779 HE2 PHE A 55 38.426 29.348 0.031 1.00 0.00 H ATOM 780 HZ PHE A 55 40.209 30.176 -1.473 1.00 0.00 H ATOM 781 HE1 PHE A 55 42.564 29.484 -1.096 1.00 0.00 H ATOM 782 HD1 PHE A 55 43.119 27.976 0.770 1.00 0.00 H ATOM 783 H PHE A 55 40.757 29.576 3.916 1.00 0.00 H ATOM 784 N PRO A 56 44.229 27.978 3.643 1.00 9.25 N ATOM 785 CA PRO A 56 45.450 28.740 3.411 1.00 9.69 C ATOM 786 C PRO A 56 45.479 29.226 1.981 1.00 9.06 C ATOM 787 O PRO A 56 45.386 28.438 1.044 1.00 9.25 O ATOM 788 CB PRO A 56 46.553 27.726 3.707 1.00 10.25 C ATOM 789 CG PRO A 56 45.877 26.685 4.560 1.00 11.58 C ATOM 790 CD PRO A 56 44.532 26.570 3.935 1.00 11.40 C ATOM 791 HA PRO A 56 45.549 29.635 4.025 1.00 0.00 H ATOM 792 HD3 PRO A 56 44.564 25.971 3.025 1.00 0.00 H ATOM 793 HD2 PRO A 56 43.806 26.140 4.625 1.00 0.00 H ATOM 794 HG3 PRO A 56 45.802 27.014 5.596 1.00 0.00 H ATOM 795 HG2 PRO A 56 46.412 25.736 4.519 1.00 0.00 H ATOM 796 HB2 PRO A 56 46.931 27.285 2.785 1.00 0.00 H ATOM 797 HB3 PRO A 56 47.375 28.195 4.247 1.00 0.00 H ATOM 798 N SER A 57 45.614 30.530 1.814 1.00 9.84 N ATOM 799 CA SER A 57 45.631 31.099 0.483 1.00 9.93 C ATOM 800 C SER A 57 46.819 30.626 -0.332 1.00 9.76 C ATOM 801 O SER A 57 46.781 30.669 -1.553 1.00 10.41 O ATOM 802 CB SER A 57 45.643 32.617 0.568 1.00 10.52 C ATOM 803 OG SER A 57 46.772 33.048 1.297 1.00 10.78 O ATOM 804 HA SER A 57 44.728 30.759 -0.024 1.00 0.00 H ATOM 805 HB2 SER A 57 44.737 32.959 1.069 1.00 0.00 H ATOM 806 HB3 SER A 57 45.680 33.035 -0.438 1.00 0.00 H ATOM 807 HG SER A 57 46.773 34.037 1.348 1.00 0.00 H ATOM 808 H SER A 57 45.709 31.151 2.643 1.00 0.00 H ATOM 809 N ASN A 58 47.872 30.171 0.335 1.00 9.01 N ATOM 810 CA ASN A 58 49.036 29.696 -0.392 1.00 9.84 C ATOM 811 C ASN A 58 48.909 28.223 -0.738 1.00 9.82 C ATOM 812 O ASN A 58 49.828 27.625 -1.292 1.00 11.24 O ATOM 813 CB ASN A 58 50.317 29.961 0.403 1.00 9.98 C ATOM 814 CG ASN A 58 50.289 29.358 1.786 1.00 12.14 C ATOM 815 OD1 ASN A 58 49.228 29.167 2.378 1.00 12.31 O ATOM 816 ND2 ASN A 58 51.472 29.081 2.326 1.00 14.82 N ATOM 817 HA ASN A 58 49.093 30.251 -1.328 1.00 0.00 H ATOM 818 HB2 ASN A 58 51.159 29.537 -0.144 1.00 0.00 H ATOM 819 HB3 ASN A 58 50.451 31.039 0.496 1.00 0.00 H ATOM 820 HD22 ASN A 58 52.344 29.259 1.788 1.00 0.00 H ATOM 821 HD21 ASN A 58 51.525 28.686 3.287 1.00 0.00 H ATOM 822 H ASN A 58 47.864 30.155 1.375 1.00 0.00 H ATOM 823 N TYR A 59 47.764 27.636 -0.414 1.00 9.88 N ATOM 824 CA TYR A 59 47.535 26.235 -0.739 1.00 10.03 C ATOM 825 C TYR A 59 46.780 26.078 -2.031 1.00 10.12 C ATOM 826 O TYR A 59 46.509 24.964 -2.468 1.00 11.87 O ATOM 827 CB TYR A 59 46.767 25.546 0.371 1.00 10.86 C ATOM 828 CG TYR A 59 47.682 24.953 1.392 1.00 11.02 C ATOM 829 CD1 TYR A 59 48.628 25.742 2.036 1.00 11.05 C ATOM 830 CD2 TYR A 59 47.633 23.597 1.692 1.00 12.37 C ATOM 831 CE1 TYR A 59 49.505 25.194 2.948 1.00 12.57 C ATOM 832 CE2 TYR A 59 48.507 23.039 2.603 1.00 13.41 C ATOM 833 CZ TYR A 59 49.443 23.845 3.224 1.00 13.16 C ATOM 834 OH TYR A 59 50.340 23.308 4.108 1.00 13.46 O ATOM 835 HA TYR A 59 48.515 25.771 -0.851 1.00 0.00 H ATOM 836 HB3 TYR A 59 46.158 24.752 -0.061 1.00 0.00 H ATOM 837 HB2 TYR A 59 46.119 26.275 0.858 1.00 0.00 H ATOM 838 HD2 TYR A 59 46.893 22.965 1.201 1.00 0.00 H ATOM 839 HE2 TYR A 59 48.460 21.974 2.830 1.00 0.00 H ATOM 840 HE1 TYR A 59 50.242 25.823 3.447 1.00 0.00 H ATOM 841 HD1 TYR A 59 48.677 26.809 1.817 1.00 0.00 H ATOM 842 HH TYR A 59 50.930 24.024 4.454 1.00 0.00 H ATOM 843 H TYR A 59 47.025 28.180 0.075 1.00 0.00 H ATOM 844 N VAL A 60 46.447 27.202 -2.644 1.00 9.70 N ATOM 845 CA VAL A 60 45.713 27.170 -3.885 1.00 9.84 C ATOM 846 C VAL A 60 46.452 27.966 -4.926 1.00 10.61 C ATOM 847 O VAL A 60 47.389 28.706 -4.619 1.00 10.70 O ATOM 848 CB VAL A 60 44.307 27.754 -3.715 1.00 9.63 C ATOM 849 CG1 VAL A 60 43.583 27.014 -2.612 1.00 10.01 C ATOM 850 CG2 VAL A 60 44.391 29.242 -3.406 1.00 11.12 C ATOM 851 HA VAL A 60 45.621 26.130 -4.197 1.00 0.00 H ATOM 852 HB VAL A 60 43.748 27.633 -4.643 1.00 0.00 H ATOM 853 HG11 VAL A 60 43.509 25.958 -2.872 1.00 0.00 H ATOM 854 HG12 VAL A 60 44.137 27.122 -1.679 1.00 0.00 H ATOM 855 HG13 VAL A 60 42.583 27.431 -2.492 1.00 0.00 H ATOM 856 HG21 VAL A 60 44.953 29.389 -2.484 1.00 0.00 H ATOM 857 HG22 VAL A 60 44.894 29.754 -4.226 1.00 0.00 H ATOM 858 HG23 VAL A 60 43.385 29.645 -3.288 1.00 0.00 H ATOM 859 H VAL A 60 46.717 28.116 -2.228 1.00 0.00 H ATOM 860 N ARG A 61 46.022 27.799 -6.164 1.00 10.49 N ATOM 861 CA ARG A 61 46.617 28.493 -7.280 1.00 11.53 C ATOM 862 C ARG A 61 45.502 28.863 -8.218 1.00 11.81 C ATOM 863 O ARG A 61 44.526 28.132 -8.347 1.00 11.97 O ATOM 864 CB ARG A 61 47.595 27.582 -8.014 1.00 11.61 C ATOM 865 CG ARG A 61 48.791 27.187 -7.195 1.00 12.51 C ATOM 866 CD ARG A 61 49.694 28.382 -6.973 1.00 13.82 C ATOM 867 NE ARG A 61 50.918 27.972 -6.307 1.00 14.12 N ATOM 868 CZ ARG A 61 51.032 27.782 -5.000 1.00 13.89 C ATOM 869 NH1 ARG A 61 49.994 27.978 -4.196 1.00 12.88 N ATOM 870 NH2 ARG A 61 52.186 27.368 -4.502 1.00 15.07 N ATOM 871 HA ARG A 61 47.158 29.372 -6.930 1.00 0.00 H ATOM 872 HB2 ARG A 61 47.066 26.676 -8.308 1.00 0.00 H ATOM 873 HB3 ARG A 61 47.946 28.102 -8.906 1.00 0.00 H ATOM 874 HG2 ARG A 61 48.456 26.805 -6.231 1.00 0.00 H ATOM 875 HG3 ARG A 61 49.346 26.409 -7.720 1.00 0.00 H ATOM 876 HD2 ARG A 61 49.176 29.115 -6.354 1.00 0.00 H ATOM 877 HD3 ARG A 61 49.941 28.830 -7.935 1.00 0.00 H ATOM 878 HE ARG A 61 51.762 27.817 -6.895 1.00 0.00 H ATOM 879 HH12 ARG A 61 50.094 27.826 -3.172 1.00 0.00 H ATOM 880 HH11 ARG A 61 49.081 28.283 -4.590 1.00 0.00 H ATOM 881 HH22 ARG A 61 52.286 27.216 -3.478 1.00 0.00 H ATOM 882 HH21 ARG A 61 52.993 27.195 -5.135 1.00 0.00 H ATOM 883 H ARG A 61 45.231 27.147 -6.339 1.00 0.00 H ATOM 884 N GLU A 62 45.646 30.006 -8.867 1.00 12.03 N ATOM 885 CA GLU A 62 44.650 30.449 -9.818 1.00 14.25 C ATOM 886 C GLU A 62 44.626 29.457 -10.969 1.00 17.23 C ATOM 887 O GLU A 62 45.656 28.907 -11.351 1.00 17.36 O ATOM 888 CB GLU A 62 45.001 31.841 -10.335 1.00 14.18 C ATOM 889 CG GLU A 62 44.834 32.940 -9.305 1.00 13.24 C ATOM 890 CD GLU A 62 45.600 32.664 -8.033 1.00 13.67 C ATOM 891 OE1 GLU A 62 46.801 32.336 -8.128 1.00 12.08 O ATOM 892 OE2 GLU A 62 45.005 32.781 -6.945 1.00 12.60 O ATOM 893 HA GLU A 62 43.671 30.500 -9.342 1.00 0.00 H ATOM 894 HB2 GLU A 62 46.040 31.833 -10.663 1.00 0.00 H ATOM 895 HB3 GLU A 62 44.355 32.065 -11.184 1.00 0.00 H ATOM 896 HG2 GLU A 62 45.192 33.877 -9.732 1.00 0.00 H ATOM 897 HG3 GLU A 62 43.776 33.034 -9.062 1.00 0.00 H ATOM 898 H GLU A 62 46.486 30.594 -8.692 1.00 0.00 H ATOM 899 N ILE A 63 43.440 29.226 -11.512 1.00 20.38 N ATOM 900 CA ILE A 63 43.285 28.302 -12.622 1.00 23.60 C ATOM 901 C ILE A 63 43.463 29.043 -13.939 1.00 25.41 C ATOM 902 O ILE A 63 44.241 28.556 -14.786 1.00 27.64 O ATOM 903 CB ILE A 63 41.900 27.640 -12.586 1.00 23.58 C ATOM 904 CG1 ILE A 63 41.741 26.872 -11.272 1.00 22.63 C ATOM 905 CG2 ILE A 63 41.732 26.713 -13.782 1.00 23.95 C ATOM 906 CD1 ILE A 63 40.401 26.207 -11.097 1.00 23.47 C ATOM 907 HA ILE A 63 44.046 27.526 -12.535 1.00 0.00 H ATOM 908 OXT ILE A 63 42.822 30.102 -14.103 1.00 28.85 O ATOM 909 HB ILE A 63 41.126 28.405 -12.642 1.00 0.00 H ATOM 910 HG12 ILE A 63 42.512 26.102 -11.232 1.00 0.00 H ATOM 911 HG13 ILE A 63 41.885 27.572 -10.449 1.00 0.00 H ATOM 912 HD11 ILE A 63 39.616 26.963 -11.121 1.00 0.00 H ATOM 913 HD12 ILE A 63 40.243 25.492 -11.904 1.00 0.00 H ATOM 914 HD13 ILE A 63 40.377 25.687 -10.139 1.00 0.00 H ATOM 915 HG21 ILE A 63 41.830 27.288 -14.703 1.00 0.00 H ATOM 916 HG22 ILE A 63 42.500 25.940 -13.751 1.00 0.00 H ATOM 917 HG23 ILE A 63 40.746 26.250 -13.745 1.00 0.00 H ATOM 918 H ILE A 63 42.603 29.716 -11.136 1.00 0.00 H TER 919 ILE A 63 HETATM 920 O HOH 1 45.085 37.120 1.259 1.00 10.41 O HETATM 921 O HOH 2 49.440 40.075 5.065 1.00 10.16 O HETATM 922 O HOH 3 43.942 35.628 5.935 1.00 9.57 O HETATM 923 O HOH 4 32.053 21.681 -7.720 1.00 11.49 O HETATM 924 O HOH 5 48.594 38.513 3.036 1.00 11.22 O HETATM 925 O HOH 6 46.877 41.317 10.593 1.00 11.08 O HETATM 926 O HOH 7 42.404 41.565 5.149 1.00 12.42 O HETATM 927 O HOH 8 31.473 25.365 -4.028 1.00 11.63 O HETATM 928 O HOH 9 46.824 35.418 2.203 1.00 11.61 O HETATM 929 O HOH 10 42.707 34.116 -7.037 1.00 12.87 O HETATM 930 O HOH 11 30.753 29.619 -3.315 1.00 12.94 O HETATM 931 O HOH 12 36.749 39.395 0.641 1.00 15.29 O HETATM 932 O HOH 13 33.089 35.087 6.137 1.00 18.20 O HETATM 933 O HOH 14 33.962 29.248 7.227 1.00 16.50 O HETATM 934 O HOH 15 48.868 36.263 9.038 1.00 13.11 O HETATM 935 O HOH 16 32.992 33.858 2.434 1.00 19.08 O HETATM 936 O HOH 17 35.828 21.198 4.977 1.00 18.54 O HETATM 937 O HOH 18 39.683 40.308 -4.965 1.00 22.60 O HETATM 938 O HOH 19 52.405 27.452 -1.940 1.00 20.29 O HETATM 939 O HOH 20 31.251 31.571 -5.163 1.00 20.35 O HETATM 940 O HOH 21 31.155 23.427 4.734 1.00 22.56 O HETATM 941 O HOH 22 48.704 30.345 4.859 1.00 17.95 O HETATM 942 O HOH 23 46.770 20.365 6.016 1.00 22.72 O HETATM 943 O HOH 24 51.234 35.256 9.841 1.00 23.19 O HETATM 944 O HOH 25 30.566 18.471 -1.362 1.00 27.01 O HETATM 945 O HOH 26 36.519 16.781 -3.780 1.00 23.21 O HETATM 946 O HOH 27 38.047 41.187 -0.967 1.00 27.23 O HETATM 947 O HOH 28 31.900 36.499 -1.762 1.00 24.22 O HETATM 948 O HOH 29 33.671 32.648 -5.717 1.00 22.78 O HETATM 949 O HOH 30 46.762 21.573 -8.294 1.00 25.07 O HETATM 950 O HOH 31 49.327 17.775 -0.949 1.00 27.68 O HETATM 951 O HOH 32 34.018 38.743 0.578 1.00 28.68 O HETATM 952 O HOH 33 39.436 42.535 7.354 1.00 27.33 O HETATM 953 O HOH 34 41.933 31.473 -11.168 1.00 23.77 O HETATM 954 O HOH 35 33.843 31.555 -8.093 1.00 27.20 O HETATM 955 O HOH 36 39.237 28.859 -12.394 1.00 58.25 O HETATM 956 O HOH 37 36.970 40.771 3.022 1.00 23.31 O HETATM 957 O HOH 38 41.061 17.508 -7.462 1.00 19.73 O HETATM 958 O HOH 39 51.548 19.891 -4.860 1.00 27.86 O HETATM 959 O HOH 40 49.363 20.996 5.126 1.00 22.80 O HETATM 960 O HOH 41 39.205 32.795 -11.250 1.00 26.23 O HETATM 961 O HOH 42 38.321 17.557 -0.640 1.00 25.68 O HETATM 962 O HOH 43 34.046 36.230 9.856 1.00 24.56 O HETATM 963 O HOH 44 41.585 43.678 3.476 1.00 26.90 O HETATM 964 O HOH 45 44.015 14.881 -4.619 1.00 30.77 O HETATM 965 O HOH 46 49.450 19.264 2.539 1.00 23.77 O HETATM 966 O HOH 47 41.221 16.512 -5.330 1.00 26.56 O HETATM 967 O HOH 48 42.399 17.227 3.317 1.00 28.21 O HETATM 968 O HOH 49 30.463 20.744 15.281 1.00 34.04 O HETATM 969 O HOH 50 37.777 40.088 -7.502 1.00 28.82 O HETATM 970 O HOH 51 37.775 36.941 -9.695 1.00 30.18 O HETATM 971 O HOH 52 28.824 24.758 2.604 1.00 29.99 O HETATM 972 O HOH 53 39.887 41.812 1.365 1.00 31.92 O HETATM 973 O HOH 54 40.120 35.835 -10.598 1.00 30.65 O HETATM 974 O HOH 55 44.027 27.263 11.693 1.00 38.29 O HETATM 975 O HOH 56 31.257 25.038 6.900 1.00 31.57 O HETATM 976 O HOH 57 33.948 16.561 -0.565 1.00 32.72 O HETATM 977 O HOH 58 45.935 14.533 -2.773 1.00 32.22 O HETATM 978 O HOH 59 46.306 21.356 8.492 1.00 29.53 O HETATM 979 O HOH 60 38.997 15.824 -3.710 1.00 28.69 O HETATM 980 O HOH 61 30.783 34.983 -7.410 1.00 32.55 O HETATM 981 O HOH 62 34.456 16.002 -2.783 1.00 38.63 O HETATM 982 O HOH 63 35.992 17.441 -1.306 1.00 33.01 O HETATM 983 O HOH 64 32.441 18.353 0.081 1.00 37.79 O HETATM 984 O HOH 65 35.470 39.081 10.274 1.00 32.51 O HETATM 985 O HOH 66 40.203 40.758 -2.454 1.00 29.92 O HETATM 986 O HOH 67 34.180 32.404 7.951 1.00 35.36 O HETATM 987 O HOH 68 34.535 40.470 3.979 1.00 31.77 O HETATM 988 O HOH 69 32.872 35.215 -9.052 1.00 30.97 O HETATM 989 O HOH 70 27.165 26.485 18.428 1.00 14.26 O HETATM 990 O HOH 71 34.433 31.693 10.804 1.00 15.69 O HETATM 991 O HOH 72 35.293 33.961 9.721 1.00 15.22 O HETATM 992 O HOH 73 38.348 40.545 15.462 1.00 19.20 O HETATM 993 O HOH 74 48.142 35.151 11.591 1.00 18.16 O HETATM 994 O HOH 75 45.345 31.878 15.196 1.00 23.62 O HETATM 995 O HOH 76 43.327 34.893 16.574 1.00 25.13 O HETATM 996 O HOH 77 37.940 41.022 9.462 1.00 23.00 O HETATM 997 O HOH 78 30.568 28.835 17.816 1.00 22.02 O HETATM 998 O HOH 79 26.121 33.170 14.842 1.00 26.09 O HETATM 999 O HOH 80 37.527 38.044 15.016 1.00 24.95 O HETATM 1000 O HOH 81 34.085 29.792 19.477 1.00 27.37 O HETATM 1001 O HOH 82 32.202 26.317 13.087 1.00 20.91 O HETATM 1002 O HOH 83 40.696 34.041 18.670 1.00 24.58 O HETATM 1003 O HOH 84 55.209 28.353 2.324 1.00 25.64 O HETATM 1004 O HOH 85 39.167 40.530 18.046 1.00 30.32 O HETATM 1005 O HOH 86 52.185 25.033 8.506 1.00 28.77 O HETATM 1006 O HOH 87 31.067 36.028 15.059 1.00 33.43 O HETATM 1007 N PRO A 88 54.345 20.435 2.349 1.00 0.25 N HETATM 1008 CA PRO A 88 53.399 21.477 1.898 1.00 0.07 C HETATM 1009 C PRO A 88 53.815 22.849 2.424 1.00 0.23 C HETATM 1010 O PRO A 88 54.609 22.953 3.358 1.00 -0.39 O HETATM 1011 N PRO A 88 53.285 23.922 1.824 1.00 -0.25 N HETATM 1012 CA PRO A 88 53.627 25.275 2.263 1.00 0.13 C HETATM 1013 C PRO A 88 53.257 25.548 3.711 1.00 0.20 C HETATM 1014 O PRO A 88 52.431 24.852 4.308 1.00 -0.39 O HETATM 1015 N PRO A 88 53.892 26.563 4.281 1.00 -0.26 N HETATM 1016 CA PRO A 88 53.634 26.926 5.659 1.00 0.13 C HETATM 1017 C PRO A 88 52.273 27.582 5.764 1.00 0.20 C HETATM 1018 O PRO A 88 51.948 28.492 5.003 1.00 -0.39 O HETATM 1019 N PRO A 88 51.477 27.098 6.706 1.00 -0.26 N HETATM 1020 CA PRO A 88 50.150 27.638 6.931 1.00 0.13 C HETATM 1021 C PRO A 88 50.237 28.672 8.033 1.00 0.20 C HETATM 1022 O PRO A 88 50.579 28.355 9.171 1.00 -0.39 O HETATM 1023 N PRO A 88 49.935 29.915 7.693 1.00 -0.26 N HETATM 1024 CA PRO A 88 49.986 30.973 8.683 1.00 0.13 C HETATM 1025 C PRO A 88 48.922 30.716 9.735 1.00 0.21 C HETATM 1026 O PRO A 88 47.902 30.087 9.462 1.00 -0.39 O HETATM 1027 N PRO A 88 49.161 31.163 10.970 1.00 -0.25 N HETATM 1028 CA PRO A 88 48.123 30.920 11.968 1.00 0.13 C HETATM 1029 C PRO A 88 46.914 31.722 11.507 1.00 0.20 C HETATM 1030 O PRO A 88 47.068 32.772 10.884 1.00 -0.39 O HETATM 1031 N PRO A 88 45.719 31.229 11.787 1.00 -0.26 N HETATM 1032 CA PRO A 88 44.523 31.956 11.392 1.00 0.13 C HETATM 1033 C PRO A 88 44.581 33.353 11.991 1.00 0.21 C HETATM 1034 O PRO A 88 44.709 33.507 13.199 1.00 -0.39 O HETATM 1035 N PRO A 88 44.520 34.393 11.151 1.00 -0.25 N HETATM 1036 CA PRO A 88 44.561 35.742 11.711 1.00 0.13 C HETATM 1037 C PRO A 88 43.227 35.967 12.388 1.00 0.20 C HETATM 1038 O PRO A 88 42.212 35.425 11.957 1.00 -0.39 O HETATM 1039 N PRO A 88 43.222 36.771 13.437 1.00 -0.26 N HETATM 1040 CA PRO A 88 41.988 37.034 14.144 1.00 0.13 C HETATM 1041 C PRO A 88 40.928 37.627 13.230 1.00 0.20 C HETATM 1042 O PRO A 88 39.743 37.340 13.380 1.00 -0.39 O HETATM 1043 N PRO A 88 41.343 38.447 12.270 1.00 -0.26 N HETATM 1044 CA PRO A 88 40.371 39.070 11.389 1.00 0.14 C HETATM 1045 C PRO A 88 39.683 38.098 10.446 1.00 0.21 C HETATM 1046 O PRO A 88 38.818 38.490 9.669 1.00 -0.39 O HETATM 1047 N PRO A 88 40.074 36.831 10.504 1.00 -0.26 N HETATM 1048 CA PRO A 88 39.429 35.824 9.670 1.00 0.16 C HETATM 1049 C PRO A 88 38.600 34.919 10.558 1.00 0.21 C HETATM 1050 O PRO A 88 37.896 34.040 10.074 1.00 -0.39 O HETATM 1051 N PRO A 88 38.692 35.135 11.862 1.00 -0.26 N HETATM 1052 CA PRO A 88 37.969 34.305 12.804 1.00 0.13 C HETATM 1053 C PRO A 88 36.603 34.820 13.194 1.00 0.20 C HETATM 1054 O PRO A 88 36.263 35.983 12.990 1.00 -0.39 O HETATM 1055 N PRO A 88 35.825 33.911 13.761 1.00 -0.26 N HETATM 1056 CA PRO A 88 34.489 34.206 14.241 1.00 0.15 C HETATM 1057 C PRO A 88 34.278 33.181 15.338 1.00 0.21 C HETATM 1058 O PRO A 88 35.185 32.407 15.648 1.00 -0.39 O HETATM 1059 N PRO A 88 33.092 33.171 15.931 1.00 -0.26 N HETATM 1060 CA PRO A 88 32.813 32.208 16.985 1.00 0.13 C HETATM 1061 C PRO A 88 32.848 30.805 16.392 1.00 0.20 C HETATM 1062 O PRO A 88 32.928 29.818 17.118 1.00 -0.39 O HETATM 1063 N PRO A 88 32.808 30.729 15.064 1.00 -0.26 N HETATM 1064 CA PRO A 88 32.828 29.448 14.372 1.00 0.14 C HETATM 1065 C PRO A 88 34.226 28.896 14.165 1.00 0.21 C HETATM 1066 O PRO A 88 34.401 27.775 13.692 1.00 -0.39 O HETATM 1067 N PRO A 88 35.227 29.685 14.532 1.00 -0.26 N HETATM 1068 CA PRO A 88 36.598 29.233 14.404 1.00 0.16 C HETATM 1069 C PRO A 88 36.895 28.388 15.636 1.00 0.21 C HETATM 1070 O PRO A 88 37.621 28.811 16.534 1.00 -0.39 O HETATM 1071 N PRO A 88 36.305 27.197 15.672 1.00 -0.26 N HETATM 1072 CA PRO A 88 36.480 26.275 16.792 1.00 0.13 C HETATM 1073 C PRO A 88 37.467 25.176 16.419 1.00 0.20 C HETATM 1074 O PRO A 88 37.396 24.613 15.326 1.00 -0.39 O HETATM 1075 N PRO A 88 38.377 24.865 17.335 1.00 -0.27 N HETATM 1076 CA PRO A 88 39.368 23.822 17.099 1.00 0.12 C HETATM 1077 C PRO A 88 39.196 22.699 18.117 1.00 0.06 C HETATM 1078 O PRO A 88 40.143 22.450 18.892 1.00 -0.57 O HETATM 1079 OXT PRO A 88 38.109 22.083 18.129 1.00 -0.57 O HETATM 1080 CB PRO A 88 40.781 24.402 17.195 1.00 0.08 C HETATM 1081 OG PRO A 88 41.756 23.419 16.887 1.00 -0.39 O HETATM 1082 H151 PRO A 88 41.616 23.102 16.003 1.00 0.21 H HETATM 1083 H149 PRO A 88 40.951 24.769 18.218 1.00 0.06 H HETATM 1084 H150 PRO A 88 40.876 25.237 16.486 1.00 0.06 H HETATM 1085 H148 PRO A 88 39.220 23.413 16.089 1.00 0.07 H HETATM 1086 H147 PRO A 88 38.383 25.357 18.206 1.00 0.19 H HETATM 1087 CB PRO A 88 35.146 25.620 17.162 1.00 -0.01 C HETATM 1088 CG PRO A 88 33.941 26.545 17.164 1.00 -0.02 C HETATM 1089 CD PRO A 88 32.666 25.744 17.399 1.00 0.06 C HETATM 1090 NE PRO A 88 31.461 26.513 17.108 1.00 -0.27 N HETATM 1091 CZ PRO A 88 30.227 26.016 17.144 1.00 0.29 C HETATM 1092 NH1 PRO A 88 30.030 24.742 17.461 1.00 -0.28 N HETATM 1093 H143 PRO A 88 29.074 24.360 17.488 1.00 0.26 H HETATM 1094 H144 PRO A 88 30.833 24.136 17.680 1.00 0.26 H HETATM 1095 NH2 PRO A 88 29.190 26.790 16.850 1.00 -0.28 N HETATM 1096 H145 PRO A 88 29.339 27.779 16.604 1.00 0.26 H HETATM 1097 H146 PRO A 88 28.236 26.402 16.868 1.00 0.26 H HETATM 1098 H142 PRO A 88 31.573 27.506 16.858 1.00 0.26 H HETATM 1099 H140 PRO A 88 32.637 25.428 18.452 1.00 0.07 H HETATM 1100 H141 PRO A 88 32.683 24.856 16.750 1.00 0.07 H HETATM 1101 H138 PRO A 88 33.874 27.058 16.193 1.00 0.03 H HETATM 1102 H139 PRO A 88 34.056 27.290 17.965 1.00 0.03 H HETATM 1103 H136 PRO A 88 35.247 25.193 18.171 1.00 0.03 H HETATM 1104 H137 PRO A 88 34.953 24.813 16.439 1.00 0.03 H HETATM 1105 H135 PRO A 88 36.864 26.833 17.658 1.00 0.08 H HETATM 1106 H134 PRO A 88 35.722 26.923 14.907 1.00 0.19 H HETATM 1107 CB PRO A 88 37.561 30.421 14.343 1.00 0.09 C HETATM 1108 OG1 PRO A 88 37.112 31.336 13.337 1.00 -0.39 O HETATM 1109 H130 PRO A 88 37.093 30.895 12.495 1.00 0.21 H HETATM 1110 CG2 PRO A 88 38.962 29.948 14.002 1.00 -0.03 C HETATM 1111 H131 PRO A 88 39.641 30.812 13.962 1.00 0.03 H HETATM 1112 H132 PRO A 88 38.951 29.445 13.024 1.00 0.03 H HETATM 1113 H133 PRO A 88 39.309 29.244 14.773 1.00 0.03 H HETATM 1114 H129 PRO A 88 37.577 30.927 15.319 1.00 0.06 H HETATM 1115 H128 PRO A 88 36.710 28.627 13.493 1.00 0.08 H HETATM 1116 H127 PRO A 88 35.035 30.595 14.899 1.00 0.19 H HETATM 1117 CB PRO A 88 32.091 29.574 13.043 1.00 0.02 C HETATM 1118 CG PRO A 88 30.642 29.889 13.275 1.00 -0.05 C HETATM 1119 CD1 PRO A 88 30.085 31.095 12.856 1.00 -0.07 C HETATM 1120 CE1 PRO A 88 28.768 31.414 13.157 1.00 -0.04 C HETATM 1121 CZ PRO A 88 28.002 30.517 13.883 1.00 0.08 C HETATM 1122 CE2 PRO A 88 28.534 29.313 14.301 1.00 -0.04 C HETATM 1123 CD2 PRO A 88 29.842 29.005 13.995 1.00 -0.07 C HETATM 1124 H123 PRO A 88 30.256 28.057 14.321 1.00 0.05 H HETATM 1125 H125 PRO A 88 27.927 28.615 14.866 1.00 0.05 H HETATM 1126 OH PRO A 88 26.707 30.824 14.203 1.00 -0.34 O HETATM 1127 H126 PRO A 88 26.488 31.678 13.848 1.00 0.25 H HETATM 1128 H124 PRO A 88 28.343 32.355 12.827 1.00 0.05 H HETATM 1129 H122 PRO A 88 30.688 31.794 12.287 1.00 0.05 H HETATM 1130 H120 PRO A 88 32.172 28.625 12.493 1.00 0.05 H HETATM 1131 H121 PRO A 88 32.547 30.381 12.451 1.00 0.05 H HETATM 1132 H119 PRO A 88 32.282 28.726 14.997 1.00 0.08 H HETATM 1133 H118 PRO A 88 32.763 31.572 14.528 1.00 0.19 H HETATM 1134 CB PRO A 88 31.426 32.446 17.631 1.00 -0.00 C HETATM 1135 CG1 PRO A 88 30.313 32.224 16.604 1.00 -0.05 C HETATM 1136 CD1 PRO A 88 30.248 33.260 15.506 1.00 -0.06 C HETATM 1137 H115 PRO A 88 29.422 33.017 14.821 1.00 0.02 H HETATM 1138 H116 PRO A 88 31.197 33.264 14.949 1.00 0.02 H HETATM 1139 H117 PRO A 88 30.078 34.253 15.948 1.00 0.02 H HETATM 1140 H110 PRO A 88 29.350 32.229 17.136 1.00 0.03 H HETATM 1141 H111 PRO A 88 30.469 31.240 16.137 1.00 0.03 H HETATM 1142 CG2 PRO A 88 31.362 33.852 18.211 1.00 -0.06 C HETATM 1143 H112 PRO A 88 32.171 33.983 18.944 1.00 0.02 H HETATM 1144 H113 PRO A 88 30.391 34.001 18.706 1.00 0.02 H HETATM 1145 H114 PRO A 88 31.477 34.588 17.402 1.00 0.02 H HETATM 1146 H109 PRO A 88 31.291 31.724 18.450 1.00 0.03 H HETATM 1147 H108 PRO A 88 33.587 32.297 17.762 1.00 0.08 H HETATM 1148 H107 PRO A 88 32.389 33.826 15.653 1.00 0.19 H HETATM 1149 CB PRO A 88 33.458 34.004 13.136 1.00 0.08 C HETATM 1150 OG PRO A 88 33.268 32.625 12.877 1.00 -0.39 O HETATM 1151 H106 PRO A 88 34.092 32.239 12.604 1.00 0.21 H HETATM 1152 H104 PRO A 88 33.810 34.499 12.219 1.00 0.06 H HETATM 1153 H105 PRO A 88 32.501 34.448 13.449 1.00 0.06 H HETATM 1154 H103 PRO A 88 34.424 35.232 14.632 1.00 0.08 H HETATM 1155 H102 PRO A 88 36.174 32.980 13.863 1.00 0.19 H HETATM 1156 CB PRO A 88 38.798 34.112 14.066 1.00 -0.01 C HETATM 1157 CG PRO A 88 40.123 33.438 13.823 1.00 -0.04 C HETATM 1158 CD PRO A 88 40.859 33.220 15.127 1.00 -0.01 C HETATM 1159 CE PRO A 88 42.180 32.524 14.898 1.00 -0.04 C HETATM 1160 NZ PRO A 88 42.864 32.223 16.184 1.00 0.22 N HETATM 1161 H99 PRO A 88 43.740 31.760 15.998 1.00 0.20 H HETATM 1162 H100 PRO A 88 42.279 31.623 16.743 1.00 0.20 H HETATM 1163 H101 PRO A 88 43.037 33.082 16.682 1.00 0.20 H HETATM 1164 H97 PRO A 88 42.827 33.175 14.292 1.00 0.08 H HETATM 1165 H98 PRO A 88 42.000 31.582 14.359 1.00 0.08 H HETATM 1166 H95 PRO A 88 40.238 32.601 15.791 1.00 0.03 H HETATM 1167 H96 PRO A 88 41.044 34.195 15.602 1.00 0.03 H HETATM 1168 H93 PRO A 88 40.735 34.072 13.164 1.00 0.03 H HETATM 1169 H94 PRO A 88 39.950 32.465 13.339 1.00 0.03 H HETATM 1170 H91 PRO A 88 38.219 33.497 14.771 1.00 0.03 H HETATM 1171 H92 PRO A 88 38.987 35.100 14.511 1.00 0.03 H HETATM 1172 H90 PRO A 88 37.826 33.323 12.329 1.00 0.08 H HETATM 1173 H89 PRO A 88 39.267 35.880 12.200 1.00 0.19 H HETATM 1174 CB PRO A 88 40.431 34.923 8.944 1.00 0.09 C HETATM 1175 OG1 PRO A 88 41.104 34.090 9.894 1.00 -0.39 O HETATM 1176 H85 PRO A 88 41.565 34.635 10.521 1.00 0.21 H HETATM 1177 CG2 PRO A 88 41.434 35.752 8.183 1.00 -0.03 C HETATM 1178 H86 PRO A 88 42.144 35.088 7.669 1.00 0.03 H HETATM 1179 H87 PRO A 88 41.980 36.401 8.883 1.00 0.03 H HETATM 1180 H88 PRO A 88 40.910 36.372 7.441 1.00 0.03 H HETATM 1181 H84 PRO A 88 39.886 34.286 8.232 1.00 0.06 H HETATM 1182 H83 PRO A 88 38.787 36.327 8.932 1.00 0.08 H HETATM 1183 H82 PRO A 88 40.814 36.566 11.122 1.00 0.19 H HETATM 1184 CB PRO A 88 40.997 40.218 10.596 1.00 0.01 C HETATM 1185 CG PRO A 88 42.090 39.795 9.672 1.00 -0.00 C HETATM 1186 ND1 PRO A 88 43.374 39.542 10.102 1.00 -0.33 N HETATM 1187 CE1 PRO A 88 44.125 39.217 9.066 1.00 0.09 C HETATM 1188 NE2 PRO A 88 43.372 39.245 7.981 1.00 -0.28 N HETATM 1189 CD2 PRO A 88 42.095 39.601 8.333 1.00 0.03 C HETATM 1190 H79 PRO A 88 41.245 39.708 7.661 1.00 0.07 H HETATM 1191 H81 PRO A 88 43.692 39.034 7.025 1.00 0.24 H HETATM 1192 H80 PRO A 88 45.185 38.968 9.100 1.00 0.12 H HETATM 1193 H77 PRO A 88 41.410 40.946 11.310 1.00 0.04 H HETATM 1194 H78 PRO A 88 40.207 40.697 10.000 1.00 0.04 H HETATM 1195 H76 PRO A 88 39.590 39.500 12.033 1.00 0.08 H HETATM 1196 H75 PRO A 88 42.319 38.634 12.155 1.00 0.19 H HETATM 1197 CB PRO A 88 42.248 37.986 15.305 1.00 -0.00 C HETATM 1198 CG PRO A 88 41.021 38.254 16.144 1.00 0.00 C HETATM 1199 CD PRO A 88 40.416 36.982 16.699 1.00 0.04 C HETATM 1200 OE1 PRO A 88 41.168 36.176 17.286 1.00 -0.57 O HETATM 1201 OE2 PRO A 88 39.189 36.794 16.552 1.00 -0.57 O HETATM 1202 H73 PRO A 88 40.270 38.760 15.520 1.00 0.04 H HETATM 1203 H74 PRO A 88 41.302 38.908 16.983 1.00 0.04 H HETATM 1204 H71 PRO A 88 42.609 38.942 14.898 1.00 0.03 H HETATM 1205 H72 PRO A 88 43.023 37.546 15.950 1.00 0.03 H HETATM 1206 H70 PRO A 88 41.609 36.082 14.544 1.00 0.08 H HETATM 1207 H69 PRO A 88 44.073 37.198 13.742 1.00 0.19 H HETATM 1208 CB PRO A 88 44.711 36.626 10.483 1.00 -0.01 C HETATM 1209 CG PRO A 88 45.365 35.746 9.487 1.00 -0.03 C HETATM 1210 CD PRO A 88 44.674 34.427 9.689 1.00 0.04 C HETATM 1211 H67 PRO A 88 43.698 34.404 9.182 1.00 0.05 H HETATM 1212 H68 PRO A 88 45.293 33.591 9.331 1.00 0.05 H HETATM 1213 H65 PRO A 88 46.444 35.660 9.684 1.00 0.03 H HETATM 1214 H66 PRO A 88 45.208 36.121 8.465 1.00 0.03 H HETATM 1215 H63 PRO A 88 45.340 37.501 10.705 1.00 0.03 H HETATM 1216 H64 PRO A 88 43.728 36.963 10.121 1.00 0.03 H HETATM 1217 H62 PRO A 88 45.392 35.883 12.418 1.00 0.08 H HETATM 1218 CB PRO A 88 43.269 31.255 11.916 1.00 -0.01 C HETATM 1219 CG PRO A 88 42.803 30.078 11.088 1.00 -0.02 C HETATM 1220 CD PRO A 88 42.213 30.557 9.780 1.00 0.06 C HETATM 1221 NE PRO A 88 40.960 31.276 9.971 1.00 -0.27 N HETATM 1222 CZ PRO A 88 39.811 30.695 10.296 1.00 0.29 C HETATM 1223 NH1 PRO A 88 39.759 29.381 10.466 1.00 -0.28 N HETATM 1224 H58 PRO A 88 38.868 28.929 10.718 1.00 0.26 H HETATM 1225 H59 PRO A 88 40.609 28.812 10.346 1.00 0.26 H HETATM 1226 NH2 PRO A 88 38.716 31.426 10.443 1.00 -0.28 N HETATM 1227 H60 PRO A 88 38.757 32.447 10.311 1.00 0.26 H HETATM 1228 H61 PRO A 88 37.824 30.974 10.689 1.00 0.26 H HETATM 1229 H57 PRO A 88 40.966 32.298 9.846 1.00 0.26 H HETATM 1230 H55 PRO A 88 42.026 29.685 9.136 1.00 0.07 H HETATM 1231 H56 PRO A 88 42.935 31.227 9.290 1.00 0.07 H HETATM 1232 H53 PRO A 88 42.038 29.520 11.648 1.00 0.03 H HETATM 1233 H54 PRO A 88 43.659 29.419 10.880 1.00 0.03 H HETATM 1234 H51 PRO A 88 42.454 31.993 11.949 1.00 0.03 H HETATM 1235 H52 PRO A 88 43.479 30.895 12.934 1.00 0.03 H HETATM 1236 H50 PRO A 88 44.478 32.020 10.295 1.00 0.08 H HETATM 1237 H49 PRO A 88 45.638 30.357 12.270 1.00 0.19 H HETATM 1238 CB PRO A 88 48.732 31.490 13.243 1.00 -0.01 C HETATM 1239 CG PRO A 88 50.208 31.298 13.028 1.00 -0.03 C HETATM 1240 CD PRO A 88 50.378 31.713 11.590 1.00 0.04 C HETATM 1241 H47 PRO A 88 50.418 32.808 11.492 1.00 0.05 H HETATM 1242 H48 PRO A 88 51.285 31.272 11.151 1.00 0.05 H HETATM 1243 H45 PRO A 88 50.499 30.248 13.177 1.00 0.03 H HETATM 1244 H46 PRO A 88 50.796 31.940 13.700 1.00 0.03 H HETATM 1245 H43 PRO A 88 48.386 30.936 14.128 1.00 0.03 H HETATM 1246 H44 PRO A 88 48.484 32.556 13.357 1.00 0.03 H HETATM 1247 H42 PRO A 88 47.874 29.854 12.078 1.00 0.08 H HETATM 1248 CB PRO A 88 49.750 32.322 8.019 1.00 -0.02 C HETATM 1249 H39 PRO A 88 49.791 33.117 8.778 1.00 0.03 H HETATM 1250 H40 PRO A 88 48.761 32.326 7.537 1.00 0.03 H HETATM 1251 H41 PRO A 88 50.528 32.499 7.261 1.00 0.03 H HETATM 1252 H38 PRO A 88 50.977 30.976 9.161 1.00 0.08 H HETATM 1253 H37 PRO A 88 49.671 30.125 6.752 1.00 0.19 H HETATM 1254 CB PRO A 88 49.180 26.543 7.366 1.00 -0.00 C HETATM 1255 CG1 PRO A 88 49.023 25.523 6.240 1.00 -0.05 C HETATM 1256 CD1 PRO A 88 48.155 24.351 6.605 1.00 -0.06 C HETATM 1257 H34 PRO A 88 48.089 23.663 5.749 1.00 0.02 H HETATM 1258 H35 PRO A 88 47.148 24.708 6.867 1.00 0.02 H HETATM 1259 H36 PRO A 88 48.593 23.824 7.466 1.00 0.02 H HETATM 1260 H29 PRO A 88 50.021 25.146 5.971 1.00 0.03 H HETATM 1261 H30 PRO A 88 48.576 26.030 5.372 1.00 0.03 H HETATM 1262 CG2 PRO A 88 47.843 27.153 7.726 1.00 -0.06 C HETATM 1263 H31 PRO A 88 47.980 27.883 8.537 1.00 0.02 H HETATM 1264 H32 PRO A 88 47.156 26.361 8.058 1.00 0.02 H HETATM 1265 H33 PRO A 88 47.422 27.659 6.845 1.00 0.02 H HETATM 1266 H28 PRO A 88 49.587 26.034 8.252 1.00 0.03 H HETATM 1267 H27 PRO A 88 49.783 28.105 6.006 1.00 0.08 H HETATM 1268 H26 PRO A 88 51.799 26.342 7.276 1.00 0.19 H HETATM 1269 CB PRO A 88 54.703 27.895 6.186 1.00 -0.01 C HETATM 1270 CG1 PRO A 88 54.399 28.275 7.625 1.00 -0.06 C HETATM 1271 H20 PRO A 88 55.170 28.968 7.992 1.00 0.02 H HETATM 1272 H21 PRO A 88 54.393 27.370 8.250 1.00 0.02 H HETATM 1273 H22 PRO A 88 53.414 28.762 7.675 1.00 0.02 H HETATM 1274 CG2 PRO A 88 56.074 27.247 6.081 1.00 -0.06 C HETATM 1275 H23 PRO A 88 56.274 26.980 5.033 1.00 0.02 H HETATM 1276 H24 PRO A 88 56.099 26.339 6.702 1.00 0.02 H HETATM 1277 H25 PRO A 88 56.841 27.953 6.432 1.00 0.02 H HETATM 1278 H19 PRO A 88 54.693 28.807 5.570 1.00 0.03 H HETATM 1279 H18 PRO A 88 53.645 26.014 6.274 1.00 0.08 H HETATM 1280 H17 PRO A 88 54.559 27.086 3.751 1.00 0.19 H HETATM 1281 CB PRO A 88 52.878 26.169 1.273 1.00 -0.01 C HETATM 1282 CG PRO A 88 51.759 25.318 0.799 1.00 -0.03 C HETATM 1283 CD PRO A 88 52.374 23.957 0.671 1.00 0.04 C HETATM 1284 H15 PRO A 88 51.612 23.166 0.740 1.00 0.05 H HETATM 1285 H16 PRO A 88 52.924 23.855 -0.276 1.00 0.05 H HETATM 1286 H13 PRO A 88 51.383 25.671 -0.172 1.00 0.03 H HETATM 1287 H14 PRO A 88 50.937 25.309 1.530 1.00 0.03 H HETATM 1288 H11 PRO A 88 53.531 26.459 0.436 1.00 0.03 H HETATM 1289 H12 PRO A 88 52.498 27.073 1.772 1.00 0.03 H HETATM 1290 H10 PRO A 88 54.710 25.434 2.159 1.00 0.08 H HETATM 1291 CB PRO A 88 52.029 21.082 2.427 1.00 0.01 C HETATM 1292 CG PRO A 88 52.411 20.294 3.673 1.00 -0.01 C HETATM 1293 CD PRO A 88 53.657 19.498 3.255 1.00 -0.03 C HETATM 1294 H8 PRO A 88 54.284 19.254 4.126 1.00 0.08 H HETATM 1295 H9 PRO A 88 53.379 18.571 2.732 1.00 0.08 H HETATM 1296 H6 PRO A 88 51.597 19.616 3.969 1.00 0.03 H HETATM 1297 H7 PRO A 88 52.644 20.973 4.506 1.00 0.03 H HETATM 1298 H4 PRO A 88 51.483 20.456 1.706 1.00 0.03 H HETATM 1299 H5 PRO A 88 51.423 21.965 2.678 1.00 0.03 H HETATM 1300 H3 PRO A 88 53.377 21.509 0.799 1.00 0.11 H HETATM 1301 H1 PRO A 88 55.114 20.869 2.836 1.00 0.20 H HETATM 1302 H2 PRO A 88 54.695 19.931 1.549 1.00 0.20 H CONECT 1 2 7 8 9 CONECT 7 1 CONECT 8 1 CONECT 9 1 CONECT 1007 1008 1293 1301 1302 CONECT 1008 1007 1009 1291 1300 CONECT 1009 1008 1010 1011 CONECT 1010 1009 CONECT 1011 1009 1012 1283 CONECT 1012 1011 1013 1281 1290 CONECT 1013 1012 1014 1015 CONECT 1014 1013 CONECT 1015 1013 1016 1280 CONECT 1016 1015 1017 1269 1279 CONECT 1017 1016 1018 1019 CONECT 1018 1017 CONECT 1019 1017 1020 1268 CONECT 1020 1019 1021 1254 1267 CONECT 1021 1020 1022 1023 CONECT 1022 1021 CONECT 1023 1021 1024 1253 CONECT 1024 1023 1025 1248 1252 CONECT 1025 1024 1026 1027 CONECT 1026 1025 CONECT 1027 1025 1028 1240 CONECT 1028 1027 1029 1238 1247 CONECT 1029 1028 1030 1031 CONECT 1030 1029 CONECT 1031 1029 1032 1237 CONECT 1032 1031 1033 1218 1236 CONECT 1033 1032 1034 1035 CONECT 1034 1033 CONECT 1035 1033 1036 1210 CONECT 1036 1035 1037 1208 1217 CONECT 1037 1036 1038 1039 CONECT 1038 1037 CONECT 1039 1037 1040 1207 CONECT 1040 1039 1041 1197 1206 CONECT 1041 1040 1042 1043 CONECT 1042 1041 CONECT 1043 1041 1044 1196 CONECT 1044 1043 1045 1184 1195 CONECT 1045 1044 1046 1047 CONECT 1046 1045 CONECT 1047 1045 1048 1183 CONECT 1048 1047 1049 1174 1182 CONECT 1049 1048 1050 1051 CONECT 1050 1049 CONECT 1051 1049 1052 1173 CONECT 1052 1051 1053 1156 1172 CONECT 1053 1052 1054 1055 CONECT 1054 1053 CONECT 1055 1053 1056 1155 CONECT 1056 1055 1057 1149 1154 CONECT 1057 1056 1058 1059 CONECT 1058 1057 CONECT 1059 1057 1060 1148 CONECT 1060 1059 1061 1134 1147 CONECT 1061 1060 1062 1063 CONECT 1062 1061 CONECT 1063 1061 1064 1133 CONECT 1064 1063 1065 1117 1132 CONECT 1065 1064 1066 1067 CONECT 1066 1065 CONECT 1067 1065 1068 1116 CONECT 1068 1067 1069 1107 1115 CONECT 1069 1068 1070 1071 CONECT 1070 1069 CONECT 1071 1069 1072 1106 CONECT 1072 1071 1073 1087 1105 CONECT 1073 1072 1074 1075 CONECT 1074 1073 CONECT 1075 1073 1076 1086 CONECT 1076 1075 1077 1080 1085 CONECT 1077 1076 1078 1079 CONECT 1078 1077 CONECT 1079 1077 CONECT 1080 1076 1081 1083 1084 CONECT 1081 1080 1082 CONECT 1082 1081 CONECT 1083 1080 CONECT 1084 1080 CONECT 1085 1076 CONECT 1086 1075 CONECT 1087 1072 1088 1103 1104 CONECT 1088 1087 1089 1101 1102 CONECT 1089 1088 1090 1099 1100 CONECT 1090 1089 1091 1098 CONECT 1091 1090 1092 1095 CONECT 1092 1091 1093 1094 CONECT 1093 1092 CONECT 1094 1092 CONECT 1095 1091 1096 1097 CONECT 1096 1095 CONECT 1097 1095 CONECT 1098 1090 CONECT 1099 1089 CONECT 1100 1089 CONECT 1101 1088 CONECT 1102 1088 CONECT 1103 1087 CONECT 1104 1087 CONECT 1105 1072 CONECT 1106 1071 CONECT 1107 1068 1108 1110 1114 CONECT 1108 1107 1109 CONECT 1109 1108 CONECT 1110 1107 1111 1112 1113 CONECT 1111 1110 CONECT 1112 1110 CONECT 1113 1110 CONECT 1114 1107 CONECT 1115 1068 CONECT 1116 1067 CONECT 1117 1064 1118 1130 1131 CONECT 1118 1117 1119 1123 CONECT 1119 1118 1120 1129 CONECT 1120 1119 1121 1128 CONECT 1121 1120 1122 1126 CONECT 1122 1121 1123 1125 CONECT 1123 1118 1122 1124 CONECT 1124 1123 CONECT 1125 1122 CONECT 1126 1121 1127 CONECT 1127 1126 CONECT 1128 1120 CONECT 1129 1119 CONECT 1130 1117 CONECT 1131 1117 CONECT 1132 1064 CONECT 1133 1063 CONECT 1134 1060 1135 1142 1146 CONECT 1135 1134 1136 1140 1141 CONECT 1136 1135 1137 1138 1139 CONECT 1137 1136 CONECT 1138 1136 CONECT 1139 1136 CONECT 1140 1135 CONECT 1141 1135 CONECT 1142 1134 1143 1144 1145 CONECT 1143 1142 CONECT 1144 1142 CONECT 1145 1142 CONECT 1146 1134 CONECT 1147 1060 CONECT 1148 1059 CONECT 1149 1056 1150 1152 1153 CONECT 1150 1149 1151 CONECT 1151 1150 CONECT 1152 1149 CONECT 1153 1149 CONECT 1154 1056 CONECT 1155 1055 CONECT 1156 1052 1157 1170 1171 CONECT 1157 1156 1158 1168 1169 CONECT 1158 1157 1159 1166 1167 CONECT 1159 1158 1160 1164 1165 CONECT 1160 1159 1161 1162 1163 CONECT 1161 1160 CONECT 1162 1160 CONECT 1163 1160 CONECT 1164 1159 CONECT 1165 1159 CONECT 1166 1158 CONECT 1167 1158 CONECT 1168 1157 CONECT 1169 1157 CONECT 1170 1156 CONECT 1171 1156 CONECT 1172 1052 CONECT 1173 1051 CONECT 1174 1048 1175 1177 1181 CONECT 1175 1174 1176 CONECT 1176 1175 CONECT 1177 1174 1178 1179 1180 CONECT 1178 1177 CONECT 1179 1177 CONECT 1180 1177 CONECT 1181 1174 CONECT 1182 1048 CONECT 1183 1047 CONECT 1184 1044 1185 1193 1194 CONECT 1185 1184 1186 1189 CONECT 1186 1185 1187 CONECT 1187 1186 1188 1192 CONECT 1188 1187 1189 1191 CONECT 1189 1185 1188 1190 CONECT 1190 1189 CONECT 1191 1188 CONECT 1192 1187 CONECT 1193 1184 CONECT 1194 1184 CONECT 1195 1044 CONECT 1196 1043 CONECT 1197 1040 1198 1204 1205 CONECT 1198 1197 1199 1202 1203 CONECT 1199 1198 1200 1201 CONECT 1200 1199 CONECT 1201 1199 CONECT 1202 1198 CONECT 1203 1198 CONECT 1204 1197 CONECT 1205 1197 CONECT 1206 1040 CONECT 1207 1039 CONECT 1208 1036 1209 1215 1216 CONECT 1209 1208 1210 1213 1214 CONECT 1210 1035 1209 1211 1212 CONECT 1211 1210 CONECT 1212 1210 CONECT 1213 1209 CONECT 1214 1209 CONECT 1215 1208 CONECT 1216 1208 CONECT 1217 1036 CONECT 1218 1032 1219 1234 1235 CONECT 1219 1218 1220 1232 1233 CONECT 1220 1219 1221 1230 1231 CONECT 1221 1220 1222 1229 CONECT 1222 1221 1223 1226 CONECT 1223 1222 1224 1225 CONECT 1224 1223 CONECT 1225 1223 CONECT 1226 1222 1227 1228 CONECT 1227 1226 CONECT 1228 1226 CONECT 1229 1221 CONECT 1230 1220 CONECT 1231 1220 CONECT 1232 1219 CONECT 1233 1219 CONECT 1234 1218 CONECT 1235 1218 CONECT 1236 1032 CONECT 1237 1031 CONECT 1238 1028 1239 1245 1246 CONECT 1239 1238 1240 1243 1244 CONECT 1240 1027 1239 1241 1242 CONECT 1241 1240 CONECT 1242 1240 CONECT 1243 1239 CONECT 1244 1239 CONECT 1245 1238 CONECT 1246 1238 CONECT 1247 1028 CONECT 1248 1024 1249 1250 1251 CONECT 1249 1248 CONECT 1250 1248 CONECT 1251 1248 CONECT 1252 1024 CONECT 1253 1023 CONECT 1254 1020 1255 1262 1266 CONECT 1255 1254 1256 1260 1261 CONECT 1256 1255 1257 1258 1259 CONECT 1257 1256 CONECT 1258 1256 CONECT 1259 1256 CONECT 1260 1255 CONECT 1261 1255 CONECT 1262 1254 1263 1264 1265 CONECT 1263 1262 CONECT 1264 1262 CONECT 1265 1262 CONECT 1266 1254 CONECT 1267 1020 CONECT 1268 1019 CONECT 1269 1016 1270 1274 1278 CONECT 1270 1269 1271 1272 1273 CONECT 1271 1270 CONECT 1272 1270 CONECT 1273 1270 CONECT 1274 1269 1275 1276 1277 CONECT 1275 1274 CONECT 1276 1274 CONECT 1277 1274 CONECT 1278 1269 CONECT 1279 1016 CONECT 1280 1015 CONECT 1281 1012 1282 1288 1289 CONECT 1282 1281 1283 1286 1287 CONECT 1283 1011 1282 1284 1285 CONECT 1284 1283 CONECT 1285 1283 CONECT 1286 1282 CONECT 1287 1282 CONECT 1288 1281 CONECT 1289 1281 CONECT 1290 1012 CONECT 1291 1008 1292 1298 1299 CONECT 1292 1291 1293 1296 1297 CONECT 1293 1007 1292 1294 1295 CONECT 1294 1293 CONECT 1295 1293 CONECT 1296 1292 CONECT 1297 1292 CONECT 1298 1291 CONECT 1299 1291 CONECT 1300 1008 CONECT 1301 1007 CONECT 1302 1007 MASTER 0 0 0 0 0 0 0 0 1301 1 300 5 END
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Entry Information
PDB ID
2df6
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
the SH3 Domain of 尾PIX
Ligand Name
18-mer
EC.Number
E.C.-.-.-.-
Resolution
1.3(Å)
Affinity (Kd/Ki/IC50)
Kd=1.05uM
Release Year
2006
Protein/NA Sequence
Check fasta file
Primary Reference
(2006) J.Mol.Biol. Vol. 358: pp. 509-522
Ligand Properties
Formula
C
9
2
H
1
5
3
N
2
7
O
2
6
Molecular Weight
2053.360
Exact Mass
2052.150
No. of atoms
298
No. of bonds
303
Polar Surface Area
849.03
LOGP Value
-3.38 (
Computed with XLOGP3
)
-4.81 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 22
No. of Hydrogen Bond Acceptors: 27
No. of Rotatable Bonds: 80
No. of Nitrogen and Oxygen Atoms: 53
No. of Rings: 6
Canonical SMILES
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCC[NH+]=C(N)N)[C@H](O)C)Cc1ccc(cc1)O)[C@H](CC)C)CO)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1[NH2+]CCC1)C)CCC[NH+]=C(N)N)CCC(=O)O)Cc1nc[nH]c1
InChI String
InChI=1S/C92H149N27O26/c1-10-47(5)69(114-82(136)68(46(3)4)112-81(135)66-26-19-38-118(66)88(142)58-22-15-34-99-58)83(137)103-49(7)87(141)117-37-17-24-64(117)80(134)107-59(23-16-36-101-92(96)97)89(143)119-39-18-25-65(119)79(133)104-57(31-32-67(125)126)75(129)108-61(41-53-42-98-45-102-53)77(131)116-72(51(9)123)85(139)105-55(20-12-13-33-93)73(127)110-62(43-120)78(132)113-70(48(6)11-2)84(138)109-60(40-52-27-29-54(124)30-28-52)76(130)115-71(50(8)122)86(140)106-56(21-14-35-100-91(94)95)74(128)111-63(44-121)90(144)145/h27-30,42,45-51,55-66,68-72,99,120-124H,10-26,31-41,43-44,93H2,1-9H3,(H,98,102)(H,103,137)(H,104,133)(H,105,139)(H,106,140)(H,107,134)(H,108,129)(H,109,138)(H,110,127)(H,111,128)(H,112,135)(H,113,132)(H,114,136)(H,115,130)(H,116,131)(H,125,126)(H,144,145)(H4,94,95,100)(H4,96,97,101)/p+4/t47-,48-,49-,50+,51+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-,71-,72-/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
O55043
Q64303
Entrez Gene ID
NCBI Entrez Gene ID:
114559
29432
ASD
Information of known allosteric effects of PDB entries
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