Browse entries in the PDBbind-CN Database
HEADER 5L8A_COMPLEX COMPND 5L8A_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 62 SER GLU ARG GLU LYS ARG VAL SER ASN ALA VAL GLU PHE SEQRES 2 A 62 LEU LEU ASP SER ARG VAL ARG ARG THR PRO THR SER SER SEQRES 3 A 62 LYS VAL HIS PHE LEU LYS SER LYS GLY LEU SER ALA GLU SEQRES 4 A 62 GLU ILE CYS GLU ALA PHE THR LYS VAL GLY GLN PRO LYS SEQRES 5 A 62 THR LEU ASN GLU ILE LYS ARG ILE LEU SER HET UNN A 147 66 ATOM 1 N SER A 5 9.322 0.443 -11.194 1.00 31.12 N ATOM 2 CA SER A 5 8.245 1.422 -11.549 1.00 31.66 C ATOM 3 C SER A 5 8.466 2.776 -10.855 1.00 30.69 C ATOM 4 O SER A 5 9.211 2.855 -9.878 1.00 27.76 O ATOM 5 CB SER A 5 6.847 0.855 -11.211 1.00 36.99 C ATOM 6 OG SER A 5 6.610 0.749 -9.817 1.00 39.73 O ATOM 7 HG SER A 5 5.703 0.382 -9.665 1.00 0.00 H ATOM 8 HN3 SER A 5 9.325 0.290 -10.165 1.00 0.00 H ATOM 9 HN2 SER A 5 10.244 0.821 -11.492 1.00 0.00 H ATOM 10 HN1 SER A 5 9.142 -0.459 -11.679 1.00 0.00 H ATOM 11 N GLU A 6 7.772 3.811 -11.333 1.00 24.28 N ATOM 12 CA GLU A 6 7.867 5.131 -10.717 1.00 25.77 C ATOM 13 C GLU A 6 7.204 5.112 -9.329 1.00 20.51 C ATOM 14 O GLU A 6 7.669 5.773 -8.431 1.00 21.02 O ATOM 15 CB GLU A 6 7.247 6.206 -11.577 1.00 31.46 C ATOM 16 CG GLU A 6 7.931 6.387 -12.910 1.00 31.90 C ATOM 17 CD GLU A 6 9.316 6.973 -12.831 1.00 33.16 C ATOM 18 OE1 GLU A 6 9.606 7.766 -11.934 1.00 37.64 O ATOM 19 OE2 GLU A 6 10.139 6.664 -13.698 1.00 36.83 O ATOM 20 H GLU A 6 7.153 3.675 -12.158 1.00 0.00 H ATOM 21 N ARG A 7 6.184 4.269 -9.170 1.00 22.36 N ATOM 22 CA ARG A 7 5.548 4.046 -7.894 1.00 21.73 C ATOM 23 C ARG A 7 6.546 3.465 -6.881 1.00 20.14 C ATOM 24 O ARG A 7 6.673 3.940 -5.729 1.00 15.72 O ATOM 25 CB ARG A 7 4.359 3.097 -8.006 1.00 21.23 C ATOM 26 CG ARG A 7 3.534 2.981 -6.715 1.00 21.18 C ATOM 27 CD ARG A 7 2.328 2.047 -6.784 1.00 27.92 C ATOM 28 NE ARG A 7 1.462 2.144 -5.593 1.00 32.59 N ATOM 29 CZ ARG A 7 1.774 1.728 -4.353 1.00 27.33 C ATOM 30 NH1 ARG A 7 2.929 1.145 -4.127 1.00 31.87 N ATOM 31 NH2 ARG A 7 0.907 1.858 -3.336 1.00 30.54 N ATOM 32 HE ARG A 7 0.524 2.574 -5.725 1.00 0.00 H ATOM 33 HH12 ARG A 7 3.170 0.823 -3.168 1.00 0.00 H ATOM 34 HH11 ARG A 7 3.602 1.005 -4.907 1.00 0.00 H ATOM 35 HH22 ARG A 7 1.169 1.530 -2.385 1.00 0.00 H ATOM 36 HH21 ARG A 7 -0.026 2.287 -3.500 1.00 0.00 H ATOM 37 H ARG A 7 5.832 3.750 -10.000 1.00 0.00 H ATOM 38 N GLU A 8 7.204 2.381 -7.253 1.00 22.41 N ATOM 39 CA GLU A 8 8.126 1.742 -6.310 1.00 21.89 C ATOM 40 C GLU A 8 9.266 2.702 -5.977 1.00 18.65 C ATOM 41 O GLU A 8 9.747 2.708 -4.822 1.00 17.41 O ATOM 42 CB GLU A 8 8.594 0.373 -6.847 1.00 29.40 C ATOM 43 CG GLU A 8 7.457 -0.628 -7.032 1.00 36.11 C ATOM 44 CD GLU A 8 6.367 -0.535 -5.935 1.00 49.94 C ATOM 45 OE1 GLU A 8 6.699 -0.643 -4.732 1.00 65.06 O ATOM 46 OE2 GLU A 8 5.165 -0.341 -6.259 1.00 58.27 O ATOM 47 H GLU A 8 7.069 1.985 -8.205 1.00 0.00 H ATOM 48 N LYS A 9 9.689 3.514 -6.942 1.00 20.76 N ATOM 49 CA LYS A 9 10.718 4.539 -6.747 1.00 21.03 C ATOM 50 C LYS A 9 10.265 5.586 -5.720 1.00 18.15 C ATOM 51 O LYS A 9 11.006 5.925 -4.791 1.00 16.79 O ATOM 52 CB LYS A 9 11.110 5.218 -8.062 1.00 27.43 C ATOM 53 CG LYS A 9 12.005 4.379 -8.960 1.00 31.63 C ATOM 54 CD LYS A 9 12.699 5.209 -10.029 1.00 34.47 C ATOM 55 CE LYS A 9 11.947 5.202 -11.333 1.00 32.92 C ATOM 56 NZ LYS A 9 12.738 5.995 -12.325 1.00 33.40 N ATOM 57 HZ1 LYS A 9 12.849 6.969 -11.978 1.00 0.00 H ATOM 58 HZ2 LYS A 9 13.675 5.560 -12.447 1.00 0.00 H ATOM 59 HZ3 LYS A 9 12.238 6.005 -13.237 1.00 0.00 H ATOM 60 H LYS A 9 9.266 3.416 -7.887 1.00 0.00 H ATOM 61 N ARG A 10 9.028 6.056 -5.869 1.00 15.50 N ATOM 62 CA ARG A 10 8.428 6.990 -4.880 1.00 15.44 C ATOM 63 C ARG A 10 8.425 6.401 -3.472 1.00 13.56 C ATOM 64 O ARG A 10 8.860 7.052 -2.524 1.00 10.82 O ATOM 65 CB ARG A 10 7.005 7.388 -5.282 1.00 17.19 C ATOM 66 CG ARG A 10 6.995 8.463 -6.382 1.00 18.20 C ATOM 67 CD ARG A 10 5.633 9.115 -6.586 1.00 19.56 C ATOM 68 NE ARG A 10 4.596 8.136 -6.906 1.00 16.98 N ATOM 69 CZ ARG A 10 4.266 7.728 -8.149 1.00 20.93 C ATOM 70 NH1 ARG A 10 4.901 8.211 -9.227 1.00 22.12 N ATOM 71 NH2 ARG A 10 3.299 6.818 -8.300 1.00 20.36 N ATOM 72 HE ARG A 10 4.070 7.720 -6.111 1.00 0.00 H ATOM 73 HH12 ARG A 10 4.633 7.885 -10.178 1.00 0.00 H ATOM 74 HH11 ARG A 10 5.661 8.911 -9.112 1.00 0.00 H ATOM 75 HH22 ARG A 10 3.034 6.494 -9.252 1.00 0.00 H ATOM 76 HH21 ARG A 10 2.812 6.434 -7.465 1.00 0.00 H ATOM 77 H ARG A 10 8.469 5.763 -6.696 1.00 0.00 H ATOM 78 N VAL A 11 7.904 5.176 -3.335 1.00 15.46 N ATOM 79 CA VAL A 11 7.811 4.568 -2.036 1.00 16.57 C ATOM 80 C VAL A 11 9.215 4.301 -1.468 1.00 16.90 C ATOM 81 O VAL A 11 9.494 4.532 -0.241 1.00 15.57 O ATOM 82 CB VAL A 11 7.042 3.268 -2.081 1.00 18.55 C ATOM 83 CG1 VAL A 11 7.128 2.558 -0.733 1.00 18.35 C ATOM 84 CG2 VAL A 11 5.587 3.523 -2.466 1.00 15.42 C ATOM 85 H VAL A 11 7.565 4.661 -4.173 1.00 0.00 H ATOM 86 N SER A 12 10.134 3.817 -2.299 1.00 16.34 N ATOM 87 CA SER A 12 11.527 3.571 -1.838 1.00 17.83 C ATOM 88 C SER A 12 12.198 4.854 -1.373 1.00 17.29 C ATOM 89 O SER A 12 12.864 4.863 -0.344 1.00 15.01 O ATOM 90 CB SER A 12 12.337 2.829 -2.928 1.00 21.46 C ATOM 91 OG SER A 12 11.776 1.527 -2.949 1.00 29.28 O ATOM 92 HG SER A 12 11.881 1.109 -2.058 1.00 0.00 H ATOM 93 H SER A 12 9.875 3.608 -3.284 1.00 0.00 H ATOM 94 N ASN A 13 12.020 5.938 -2.124 1.00 16.71 N ATOM 95 CA ASN A 13 12.593 7.238 -1.731 1.00 15.04 C ATOM 96 C ASN A 13 11.976 7.681 -0.392 1.00 12.27 C ATOM 97 O ASN A 13 12.699 8.224 0.457 1.00 13.64 O ATOM 98 CB ASN A 13 12.342 8.328 -2.758 1.00 17.04 C ATOM 99 CG ASN A 13 13.203 8.203 -3.998 1.00 23.10 C ATOM 100 OD1 ASN A 13 12.824 8.685 -5.103 1.00 24.98 O ATOM 101 ND2 ASN A 13 14.344 7.593 -3.864 1.00 26.94 N ATOM 102 HD22 ASN A 13 14.623 7.209 -2.939 1.00 0.00 H ATOM 103 HD21 ASN A 13 14.978 7.489 -4.682 1.00 0.00 H ATOM 104 H ASN A 13 11.468 5.867 -3.002 1.00 0.00 H ATOM 105 N ALA A 14 10.666 7.447 -0.214 1.00 11.48 N ATOM 106 CA ALA A 14 10.020 7.775 1.063 1.00 10.26 C ATOM 107 C ALA A 14 10.557 6.991 2.209 1.00 11.67 C ATOM 108 O ALA A 14 10.800 7.550 3.275 1.00 9.95 O ATOM 109 CB ALA A 14 8.520 7.598 0.983 1.00 10.19 C ATOM 110 H ALA A 14 10.106 7.031 -0.985 1.00 0.00 H ATOM 111 N VAL A 15 10.736 5.666 1.995 1.00 11.10 N ATOM 112 CA VAL A 15 11.360 4.857 3.051 1.00 12.12 C ATOM 113 C VAL A 15 12.750 5.370 3.477 1.00 10.90 C ATOM 114 O VAL A 15 13.016 5.540 4.672 1.00 11.81 O ATOM 115 CB VAL A 15 11.417 3.391 2.585 1.00 11.56 C ATOM 116 CG1 VAL A 15 12.285 2.526 3.478 1.00 14.85 C ATOM 117 CG2 VAL A 15 10.017 2.873 2.537 1.00 11.68 C ATOM 118 H VAL A 15 10.437 5.229 1.100 1.00 0.00 H ATOM 119 N GLU A 16 13.636 5.599 2.527 1.00 13.52 N ATOM 120 CA GLU A 16 14.971 6.136 2.814 1.00 14.11 C ATOM 121 C GLU A 16 14.858 7.441 3.630 1.00 11.26 C ATOM 122 O GLU A 16 15.552 7.665 4.596 1.00 14.66 O ATOM 123 CB GLU A 16 15.755 6.355 1.504 1.00 20.28 C ATOM 124 CG GLU A 16 17.227 6.716 1.724 1.00 26.26 C ATOM 125 CD GLU A 16 17.985 7.019 0.441 1.00 31.27 C ATOM 126 OE1 GLU A 16 17.343 7.369 -0.585 1.00 37.21 O ATOM 127 OE2 GLU A 16 19.243 6.918 0.472 1.00 40.20 O ATOM 128 H GLU A 16 13.380 5.392 1.541 1.00 0.00 H ATOM 129 N PHE A 17 13.910 8.274 3.215 1.00 12.17 N ATOM 130 CA PHE A 17 13.671 9.544 3.892 1.00 10.47 C ATOM 131 C PHE A 17 13.291 9.301 5.353 1.00 9.87 C ATOM 132 O PHE A 17 13.817 9.892 6.249 1.00 10.00 O ATOM 133 CB PHE A 17 12.595 10.317 3.122 1.00 11.23 C ATOM 134 CG PHE A 17 12.045 11.489 3.840 1.00 10.87 C ATOM 135 CD1 PHE A 17 12.790 12.643 3.981 1.00 11.23 C ATOM 136 CD2 PHE A 17 10.746 11.434 4.393 1.00 9.56 C ATOM 137 CE1 PHE A 17 12.252 13.738 4.651 1.00 10.32 C ATOM 138 CE2 PHE A 17 10.211 12.538 5.034 1.00 10.02 C ATOM 139 CZ PHE A 17 10.975 13.669 5.197 1.00 8.37 C ATOM 140 H PHE A 17 13.328 8.016 2.393 1.00 0.00 H ATOM 141 N LEU A 18 12.278 8.467 5.552 1.00 10.99 N ATOM 142 CA LEU A 18 11.751 8.274 6.871 1.00 10.15 C ATOM 143 C LEU A 18 12.716 7.645 7.844 1.00 11.70 C ATOM 144 O LEU A 18 12.556 7.798 9.047 1.00 10.02 O ATOM 145 CB LEU A 18 10.454 7.445 6.768 1.00 9.80 C ATOM 146 CG LEU A 18 9.203 8.103 6.130 1.00 10.26 C ATOM 147 CD1 LEU A 18 8.110 7.063 6.032 1.00 11.27 C ATOM 148 CD2 LEU A 18 8.810 9.375 6.884 1.00 8.71 C ATOM 149 H LEU A 18 11.865 7.952 4.748 1.00 0.00 H ATOM 150 N LEU A 19 13.671 6.876 7.327 1.00 13.29 N ATOM 151 CA LEU A 19 14.693 6.262 8.149 1.00 13.10 C ATOM 152 C LEU A 19 15.755 7.197 8.706 1.00 16.14 C ATOM 153 O LEU A 19 16.403 6.874 9.705 1.00 18.13 O ATOM 154 CB LEU A 19 15.402 5.132 7.383 1.00 15.08 C ATOM 155 CG LEU A 19 14.519 3.893 7.188 1.00 15.23 C ATOM 156 CD1 LEU A 19 15.143 2.923 6.202 1.00 17.09 C ATOM 157 CD2 LEU A 19 14.205 3.191 8.497 1.00 15.74 C ATOM 158 H LEU A 19 13.684 6.711 6.300 1.00 0.00 H ATOM 159 N ASP A 20 15.894 8.359 8.097 1.00 13.44 N ATOM 160 CA ASP A 20 16.923 9.329 8.503 1.00 12.37 C ATOM 161 C ASP A 20 16.701 9.741 9.962 1.00 12.98 C ATOM 162 O ASP A 20 15.568 10.009 10.357 1.00 11.72 O ATOM 163 CB ASP A 20 16.896 10.507 7.538 1.00 13.03 C ATOM 164 CG ASP A 20 17.884 11.574 7.885 1.00 13.38 C ATOM 165 OD1 ASP A 20 17.645 12.259 8.901 1.00 16.13 O ATOM 166 OD2 ASP A 20 18.885 11.760 7.141 1.00 19.40 O ATOM 167 H ASP A 20 15.259 8.596 7.308 1.00 0.00 H ATOM 168 N SER A 21 17.768 9.769 10.742 1.00 12.70 N ATOM 169 CA SER A 21 17.652 10.046 12.200 1.00 12.56 C ATOM 170 C SER A 21 17.032 11.433 12.546 1.00 12.43 C ATOM 171 O SER A 21 16.239 11.546 13.528 1.00 14.48 O ATOM 172 CB SER A 21 18.991 9.890 12.912 1.00 15.67 C ATOM 173 OG SER A 21 19.933 10.718 12.343 1.00 17.72 O ATOM 174 HG SER A 21 20.044 10.482 11.388 1.00 0.00 H ATOM 175 H SER A 21 18.706 9.594 10.329 1.00 0.00 H ATOM 176 N ARG A 22 17.331 12.422 11.738 1.00 12.61 N ATOM 177 CA ARG A 22 16.713 13.769 11.893 1.00 12.14 C ATOM 178 C ARG A 22 15.213 13.733 11.539 1.00 12.84 C ATOM 179 O ARG A 22 14.406 14.489 12.069 1.00 14.36 O ATOM 180 CB ARG A 22 17.431 14.803 11.050 1.00 14.17 C ATOM 181 CG ARG A 22 18.902 14.948 11.403 1.00 13.14 C ATOM 182 CD ARG A 22 19.716 15.411 10.242 1.00 17.83 C ATOM 183 NE ARG A 22 19.633 14.574 9.054 1.00 20.56 N ATOM 184 CZ ARG A 22 19.852 15.018 7.827 1.00 24.02 C ATOM 185 NH1 ARG A 22 20.182 16.288 7.628 1.00 33.09 N ATOM 186 NH2 ARG A 22 19.727 14.222 6.783 1.00 27.03 N ATOM 187 HE ARG A 22 19.388 13.571 9.177 1.00 0.00 H ATOM 188 HH12 ARG A 22 20.354 16.636 6.663 1.00 0.00 H ATOM 189 HH11 ARG A 22 20.269 16.936 8.437 1.00 0.00 H ATOM 190 HH22 ARG A 22 19.903 14.588 5.826 1.00 0.00 H ATOM 191 HH21 ARG A 22 19.452 13.228 6.917 1.00 0.00 H ATOM 192 H ARG A 22 18.015 12.262 10.971 1.00 0.00 H ATOM 193 N VAL A 23 14.899 12.968 10.528 1.00 11.27 N ATOM 194 CA VAL A 23 13.573 12.915 10.022 1.00 10.50 C ATOM 195 C VAL A 23 12.718 12.193 11.079 1.00 12.30 C ATOM 196 O VAL A 23 11.560 12.503 11.292 1.00 10.70 O ATOM 197 CB VAL A 23 13.528 12.254 8.643 1.00 9.33 C ATOM 198 CG1 VAL A 23 12.097 12.016 8.176 1.00 9.83 C ATOM 199 CG2 VAL A 23 14.253 13.079 7.589 1.00 10.13 C ATOM 200 H VAL A 23 15.636 12.385 10.084 1.00 0.00 H ATOM 201 N ARG A 24 13.303 11.170 11.697 1.00 14.09 N ATOM 202 CA ARG A 24 12.640 10.443 12.777 1.00 13.54 C ATOM 203 C ARG A 24 12.248 11.377 13.941 1.00 11.87 C ATOM 204 O ARG A 24 11.216 11.169 14.601 1.00 19.51 O ATOM 205 CB ARG A 24 13.471 9.297 13.311 1.00 16.43 C ATOM 206 CG ARG A 24 13.378 8.003 12.553 1.00 18.94 C ATOM 207 CD ARG A 24 14.136 6.903 13.297 1.00 27.96 C ATOM 208 NE ARG A 24 14.732 5.895 12.407 1.00 41.59 N ATOM 209 CZ ARG A 24 16.042 5.776 12.143 1.00 42.68 C ATOM 210 NH1 ARG A 24 16.915 6.641 12.659 1.00 42.08 N ATOM 211 NH2 ARG A 24 16.486 4.797 11.335 1.00 32.16 N ATOM 212 HE ARG A 24 14.087 5.222 11.946 1.00 0.00 H ATOM 213 HH12 ARG A 24 17.929 6.543 12.450 1.00 0.00 H ATOM 214 HH11 ARG A 24 16.582 7.414 13.270 1.00 0.00 H ATOM 215 HH22 ARG A 24 17.503 4.710 11.134 1.00 0.00 H ATOM 216 HH21 ARG A 24 15.813 4.127 10.911 1.00 0.00 H ATOM 217 H ARG A 24 14.258 10.880 11.403 1.00 0.00 H ATOM 218 N ARG A 25 13.023 12.426 14.133 1.00 11.96 N ATOM 219 CA ARG A 25 12.709 13.455 15.122 1.00 13.65 C ATOM 220 C ARG A 25 11.823 14.596 14.627 1.00 16.44 C ATOM 221 O ARG A 25 11.726 15.635 15.277 1.00 15.86 O ATOM 222 CB ARG A 25 14.021 14.010 15.684 1.00 14.94 C ATOM 223 CG ARG A 25 14.765 12.987 16.517 1.00 17.57 C ATOM 224 CD ARG A 25 15.858 13.655 17.334 1.00 20.43 C ATOM 225 NE ARG A 25 16.786 14.393 16.481 1.00 22.73 N ATOM 226 CZ ARG A 25 17.901 13.912 15.925 1.00 21.27 C ATOM 227 NH1 ARG A 25 18.277 12.654 16.096 1.00 25.70 N ATOM 228 NH2 ARG A 25 18.633 14.701 15.178 1.00 27.88 N ATOM 229 HE ARG A 25 16.556 15.389 16.288 1.00 0.00 H ATOM 230 HH12 ARG A 25 19.150 12.307 15.651 1.00 0.00 H ATOM 231 HH11 ARG A 25 17.699 12.013 16.676 1.00 0.00 H ATOM 232 HH22 ARG A 25 19.504 14.340 14.739 1.00 0.00 H ATOM 233 HH21 ARG A 25 18.343 15.688 15.024 1.00 0.00 H ATOM 234 H ARG A 25 13.886 12.525 13.562 1.00 0.00 H ATOM 235 N THR A 26 11.157 14.409 13.483 1.00 11.66 N ATOM 236 CA THR A 26 10.225 15.365 12.897 1.00 8.39 C ATOM 237 C THR A 26 8.816 14.812 13.036 1.00 8.28 C ATOM 238 O THR A 26 8.638 13.625 12.791 1.00 8.50 O ATOM 239 CB THR A 26 10.619 15.547 11.418 1.00 9.50 C ATOM 240 OG1 THR A 26 11.998 15.973 11.371 1.00 9.33 O ATOM 241 CG2 THR A 26 9.751 16.565 10.654 1.00 9.10 C ATOM 242 HG1 THR A 26 12.569 15.285 11.795 1.00 0.00 H ATOM 243 H THR A 26 11.315 13.516 12.974 1.00 0.00 H ATOM 244 N PRO A 27 7.817 15.651 13.329 1.00 8.83 N ATOM 245 CA PRO A 27 6.425 15.215 13.437 1.00 9.56 C ATOM 246 C PRO A 27 5.865 14.573 12.194 1.00 9.42 C ATOM 247 O PRO A 27 6.207 14.898 11.078 1.00 7.06 O ATOM 248 CB PRO A 27 5.642 16.534 13.726 1.00 13.14 C ATOM 249 CG PRO A 27 6.625 17.433 14.304 1.00 12.29 C ATOM 250 CD PRO A 27 7.922 17.091 13.665 1.00 12.20 C ATOM 251 N THR A 28 4.932 13.680 12.432 1.00 10.58 N ATOM 252 CA THR A 28 4.274 12.979 11.350 1.00 12.72 C ATOM 253 C THR A 28 3.611 13.872 10.322 1.00 10.16 C ATOM 254 O THR A 28 3.818 13.692 9.118 1.00 9.65 O ATOM 255 CB THR A 28 3.291 11.963 11.926 1.00 13.96 C ATOM 256 OG1 THR A 28 4.037 11.020 12.722 1.00 12.32 O ATOM 257 CG2 THR A 28 2.516 11.241 10.829 1.00 13.98 C ATOM 258 HG1 THR A 28 4.705 10.564 12.151 1.00 0.00 H ATOM 259 H THR A 28 4.661 13.473 13.415 1.00 0.00 H ATOM 260 N SER A 29 2.857 14.871 10.789 1.00 11.22 N ATOM 261 CA SER A 29 2.166 15.771 9.877 1.00 13.18 C ATOM 262 C SER A 29 3.122 16.429 8.900 1.00 10.75 C ATOM 263 O SER A 29 2.864 16.408 7.692 1.00 8.82 O ATOM 264 CB SER A 29 1.398 16.846 10.634 1.00 16.46 C ATOM 265 OG SER A 29 2.227 17.460 11.578 1.00 21.47 O ATOM 266 HG SER A 29 1.715 18.156 12.062 1.00 0.00 H ATOM 267 H SER A 29 2.763 15.007 11.816 1.00 0.00 H ATOM 268 N SER A 30 4.249 16.935 9.397 1.00 9.46 N ATOM 269 CA SER A 30 5.275 17.560 8.544 1.00 9.18 C ATOM 270 C SER A 30 5.748 16.601 7.448 1.00 9.28 C ATOM 271 O SER A 30 5.932 16.983 6.297 1.00 10.45 O ATOM 272 CB SER A 30 6.473 18.081 9.384 1.00 11.53 C ATOM 273 OG SER A 30 6.015 18.843 10.492 1.00 13.00 O ATOM 274 HG SER A 30 6.792 19.165 11.013 1.00 0.00 H ATOM 275 H SER A 30 4.411 16.887 10.423 1.00 0.00 H ATOM 276 N LYS A 31 6.043 15.364 7.848 1.00 10.27 N ATOM 277 CA LYS A 31 6.519 14.371 6.948 1.00 8.47 C ATOM 278 C LYS A 31 5.501 14.021 5.871 1.00 7.09 C ATOM 279 O LYS A 31 5.857 13.839 4.695 1.00 8.02 O ATOM 280 CB LYS A 31 7.077 13.153 7.720 1.00 8.50 C ATOM 281 CG LYS A 31 8.300 13.519 8.583 1.00 7.97 C ATOM 282 CD LYS A 31 8.874 12.321 9.325 1.00 8.45 C ATOM 283 CE LYS A 31 7.943 11.802 10.354 1.00 9.19 C ATOM 284 NZ LYS A 31 8.629 11.070 11.490 1.00 10.93 N ATOM 285 HZ1 LYS A 31 9.153 10.256 11.110 1.00 0.00 H ATOM 286 HZ2 LYS A 31 9.289 11.716 11.969 1.00 0.00 H ATOM 287 HZ3 LYS A 31 7.914 10.737 12.168 1.00 0.00 H ATOM 288 H LYS A 31 5.921 15.117 8.851 1.00 0.00 H ATOM 289 N VAL A 32 4.268 13.884 6.301 1.00 8.00 N ATOM 290 CA VAL A 32 3.199 13.599 5.415 1.00 8.25 C ATOM 291 C VAL A 32 2.987 14.698 4.347 1.00 8.41 C ATOM 292 O VAL A 32 2.919 14.380 3.108 1.00 8.26 O ATOM 293 CB VAL A 32 1.922 13.240 6.178 1.00 9.08 C ATOM 294 CG1 VAL A 32 0.777 13.153 5.247 1.00 8.96 C ATOM 295 CG2 VAL A 32 2.077 11.906 6.905 1.00 7.47 C ATOM 296 H VAL A 32 4.071 13.987 7.317 1.00 0.00 H ATOM 297 N HIS A 33 2.939 15.966 4.786 1.00 11.22 N ATOM 298 CA HIS A 33 2.864 17.061 3.808 1.00 9.50 C ATOM 299 C HIS A 33 4.021 17.029 2.856 1.00 9.94 C ATOM 300 O HIS A 33 3.844 17.205 1.647 1.00 9.53 O ATOM 301 CB HIS A 33 2.793 18.406 4.518 1.00 10.80 C ATOM 302 CG HIS A 33 1.517 18.635 5.255 1.00 10.17 C ATOM 303 ND1 HIS A 33 0.282 18.631 4.652 1.00 12.39 N ATOM 304 CD2 HIS A 33 1.277 18.821 6.581 1.00 11.57 C ATOM 305 CE1 HIS A 33 -0.645 18.873 5.553 1.00 12.48 C ATOM 306 NE2 HIS A 33 -0.074 18.961 6.736 1.00 14.51 N ATOM 307 H HIS A 33 2.955 16.171 5.805 1.00 0.00 H ATOM 308 N PHE A 34 5.205 16.752 3.389 1.00 9.20 N ATOM 309 CA PHE A 34 6.402 16.706 2.548 1.00 8.75 C ATOM 310 C PHE A 34 6.322 15.631 1.502 1.00 9.82 C ATOM 311 O PHE A 34 6.579 15.866 0.308 1.00 10.83 O ATOM 312 CB PHE A 34 7.668 16.581 3.394 1.00 9.38 C ATOM 313 CG PHE A 34 8.908 16.309 2.590 1.00 9.32 C ATOM 314 CD1 PHE A 34 9.578 17.309 1.875 1.00 12.52 C ATOM 315 CD2 PHE A 34 9.393 14.993 2.453 1.00 10.28 C ATOM 316 CE1 PHE A 34 10.744 17.058 1.160 1.00 10.55 C ATOM 317 CE2 PHE A 34 10.548 14.745 1.685 1.00 11.29 C ATOM 318 CZ PHE A 34 11.240 15.784 1.063 1.00 10.79 C ATOM 319 H PHE A 34 5.282 16.567 4.409 1.00 0.00 H ATOM 320 N LEU A 35 5.892 14.456 1.919 1.00 9.84 N ATOM 321 CA LEU A 35 5.769 13.388 0.977 1.00 9.86 C ATOM 322 C LEU A 35 4.744 13.687 -0.070 1.00 10.58 C ATOM 323 O LEU A 35 4.963 13.316 -1.267 1.00 10.06 O ATOM 324 CB LEU A 35 5.542 12.096 1.699 1.00 9.88 C ATOM 325 CG LEU A 35 6.755 11.569 2.496 1.00 11.10 C ATOM 326 CD1 LEU A 35 6.373 10.299 3.254 1.00 10.38 C ATOM 327 CD2 LEU A 35 7.969 11.276 1.619 1.00 10.51 C ATOM 328 H LEU A 35 5.646 14.309 2.919 1.00 0.00 H ATOM 329 N LYS A 36 3.621 14.321 0.307 1.00 8.89 N ATOM 330 CA LYS A 36 2.617 14.671 -0.754 1.00 12.49 C ATOM 331 C LYS A 36 3.281 15.642 -1.751 1.00 11.54 C ATOM 332 O LYS A 36 3.069 15.520 -2.976 1.00 14.71 O ATOM 333 CB LYS A 36 1.343 15.234 -0.141 1.00 13.33 C ATOM 334 CG LYS A 36 0.468 15.846 -1.226 1.00 15.37 C ATOM 335 CD LYS A 36 -0.889 16.258 -0.796 1.00 17.55 C ATOM 336 CE LYS A 36 -1.592 16.882 -2.012 1.00 19.33 C ATOM 337 NZ LYS A 36 -2.880 17.497 -1.599 1.00 27.02 N ATOM 338 HZ1 LYS A 36 -3.495 16.767 -1.187 1.00 0.00 H ATOM 339 HZ2 LYS A 36 -2.698 18.238 -0.892 1.00 0.00 H ATOM 340 HZ3 LYS A 36 -3.345 17.915 -2.430 1.00 0.00 H ATOM 341 H LYS A 36 3.452 14.562 1.304 1.00 0.00 H ATOM 342 N SER A 37 4.072 16.600 -1.272 1.00 12.56 N ATOM 343 CA SER A 37 4.738 17.570 -2.138 1.00 13.13 C ATOM 344 C SER A 37 5.706 16.927 -3.111 1.00 14.90 C ATOM 345 O SER A 37 6.066 17.531 -4.103 1.00 16.20 O ATOM 346 CB SER A 37 5.505 18.631 -1.317 1.00 14.50 C ATOM 347 OG SER A 37 6.820 18.205 -0.902 1.00 15.27 O ATOM 348 HG SER A 37 6.741 17.396 -0.337 1.00 0.00 H ATOM 349 H SER A 37 4.221 16.660 -0.244 1.00 0.00 H ATOM 350 N LYS A 38 6.192 15.720 -2.782 1.00 13.40 N ATOM 351 CA LYS A 38 7.081 14.959 -3.646 1.00 14.65 C ATOM 352 C LYS A 38 6.270 14.061 -4.597 1.00 15.57 C ATOM 353 O LYS A 38 6.845 13.227 -5.261 1.00 19.02 O ATOM 354 CB LYS A 38 8.007 14.053 -2.795 1.00 16.10 C ATOM 355 CG LYS A 38 9.087 14.751 -2.005 1.00 17.97 C ATOM 356 CD LYS A 38 9.899 15.584 -3.004 1.00 20.83 C ATOM 357 CE LYS A 38 11.258 16.048 -2.585 1.00 24.83 C ATOM 358 NZ LYS A 38 11.720 17.070 -3.563 1.00 24.46 N ATOM 359 HZ1 LYS A 38 11.762 16.646 -4.512 1.00 0.00 H ATOM 360 HZ2 LYS A 38 11.054 17.869 -3.568 1.00 0.00 H ATOM 361 HZ3 LYS A 38 12.665 17.407 -3.290 1.00 0.00 H ATOM 362 H LYS A 38 5.920 15.309 -1.866 1.00 0.00 H ATOM 363 N GLY A 39 4.943 14.172 -4.578 1.00 12.22 N ATOM 364 CA GLY A 39 4.071 13.470 -5.509 1.00 15.29 C ATOM 365 C GLY A 39 3.464 12.149 -5.066 1.00 13.52 C ATOM 366 O GLY A 39 2.862 11.439 -5.890 1.00 16.20 O ATOM 367 H GLY A 39 4.508 14.790 -3.863 1.00 0.00 H ATOM 368 N LEU A 40 3.661 11.741 -3.805 1.00 11.71 N ATOM 369 CA LEU A 40 3.157 10.516 -3.297 1.00 9.88 C ATOM 370 C LEU A 40 1.692 10.658 -2.949 1.00 10.63 C ATOM 371 O LEU A 40 1.246 11.688 -2.422 1.00 12.79 O ATOM 372 CB LEU A 40 3.879 10.051 -2.021 1.00 12.68 C ATOM 373 CG LEU A 40 5.138 9.221 -2.187 1.00 12.75 C ATOM 374 CD1 LEU A 40 6.263 10.116 -2.669 1.00 14.33 C ATOM 375 CD2 LEU A 40 5.469 8.401 -0.942 1.00 14.91 C ATOM 376 H LEU A 40 4.210 12.352 -3.168 1.00 0.00 H ATOM 377 N SER A 41 0.950 9.600 -3.214 1.00 12.47 N ATOM 378 CA SER A 41 -0.466 9.513 -2.799 1.00 10.87 C ATOM 379 C SER A 41 -0.520 9.124 -1.332 1.00 11.29 C ATOM 380 O SER A 41 0.484 8.668 -0.791 1.00 12.43 O ATOM 381 CB SER A 41 -1.167 8.483 -3.623 1.00 10.48 C ATOM 382 OG SER A 41 -0.581 7.219 -3.384 1.00 13.20 O ATOM 383 HG SER A 41 -1.043 6.534 -3.929 1.00 0.00 H ATOM 384 H SER A 41 1.374 8.803 -3.730 1.00 0.00 H ATOM 385 N ALA A 42 -1.693 9.278 -0.730 1.00 11.67 N ATOM 386 CA ALA A 42 -1.856 8.934 0.661 1.00 12.32 C ATOM 387 C ALA A 42 -1.517 7.447 0.814 1.00 13.47 C ATOM 388 O ALA A 42 -0.943 7.040 1.805 1.00 12.34 O ATOM 389 CB ALA A 42 -3.279 9.204 1.137 1.00 14.99 C ATOM 390 H ALA A 42 -2.502 9.650 -1.267 1.00 0.00 H ATOM 391 N GLU A 43 -1.922 6.632 -0.164 1.00 14.60 N ATOM 392 CA GLU A 43 -1.685 5.184 -0.060 1.00 15.62 C ATOM 393 C GLU A 43 -0.193 4.841 -0.047 1.00 12.98 C ATOM 394 O GLU A 43 0.226 3.951 0.681 1.00 15.08 O ATOM 395 CB GLU A 43 -2.395 4.411 -1.185 1.00 17.71 C ATOM 396 CG GLU A 43 -3.931 4.415 -1.077 1.00 23.64 C ATOM 397 CD GLU A 43 -4.639 5.656 -1.690 1.00 33.88 C ATOM 398 OE1 GLU A 43 -4.010 6.743 -2.036 1.00 25.29 O ATOM 399 OE2 GLU A 43 -5.867 5.539 -1.852 1.00 44.70 O ATOM 400 H GLU A 43 -2.405 7.021 -0.999 1.00 0.00 H ATOM 401 N GLU A 44 0.553 5.539 -0.901 1.00 12.30 N ATOM 402 CA GLU A 44 1.998 5.372 -1.048 1.00 11.85 C ATOM 403 C GLU A 44 2.699 5.814 0.272 1.00 12.87 C ATOM 404 O GLU A 44 3.571 5.164 0.774 1.00 10.57 O ATOM 405 CB GLU A 44 2.521 6.149 -2.235 1.00 12.53 C ATOM 406 CG GLU A 44 2.133 5.555 -3.582 1.00 14.01 C ATOM 407 CD GLU A 44 2.382 6.460 -4.755 1.00 19.08 C ATOM 408 OE1 GLU A 44 2.881 7.569 -4.584 1.00 18.17 O ATOM 409 OE2 GLU A 44 2.087 6.033 -5.891 1.00 28.43 O ATOM 410 H GLU A 44 0.079 6.245 -1.499 1.00 0.00 H ATOM 411 N ILE A 45 2.269 6.931 0.836 1.00 11.52 N ATOM 412 CA ILE A 45 2.722 7.402 2.134 1.00 9.93 C ATOM 413 C ILE A 45 2.464 6.378 3.249 1.00 10.63 C ATOM 414 O ILE A 45 3.350 6.041 4.058 1.00 14.54 O ATOM 415 CB ILE A 45 2.095 8.773 2.467 1.00 7.72 C ATOM 416 CG1 ILE A 45 2.563 9.812 1.500 1.00 8.81 C ATOM 417 CG2 ILE A 45 2.430 9.201 3.891 1.00 8.39 C ATOM 418 CD1 ILE A 45 1.845 11.136 1.535 1.00 8.71 C ATOM 419 H ILE A 45 1.569 7.503 0.322 1.00 0.00 H ATOM 420 N CYS A 46 1.254 5.829 3.278 1.00 13.35 N ATOM 421 CA CYS A 46 0.898 4.794 4.244 1.00 15.44 C ATOM 422 C CYS A 46 1.792 3.577 4.110 1.00 15.72 C ATOM 423 O CYS A 46 2.254 3.017 5.089 1.00 14.36 O ATOM 424 CB CYS A 46 -0.523 4.329 3.949 1.00 15.98 C ATOM 425 SG CYS A 46 -1.226 3.365 5.288 1.00 19.17 S ATOM 426 H CYS A 46 0.539 6.146 2.592 1.00 0.00 H ATOM 427 N GLU A 47 2.009 3.156 2.871 1.00 14.81 N ATOM 428 CA GLU A 47 2.916 2.028 2.625 1.00 16.49 C ATOM 429 C GLU A 47 4.285 2.288 3.246 1.00 17.58 C ATOM 430 O GLU A 47 4.842 1.435 3.923 1.00 14.29 O ATOM 431 CB GLU A 47 3.040 1.746 1.109 1.00 22.02 C ATOM 432 CG GLU A 47 3.785 0.459 0.804 1.00 23.61 C ATOM 433 CD GLU A 47 3.679 0.066 -0.660 1.00 33.59 C ATOM 434 OE1 GLU A 47 2.556 0.064 -1.188 1.00 34.19 O ATOM 435 OE2 GLU A 47 4.704 -0.236 -1.280 1.00 28.34 O ATOM 436 H GLU A 47 1.536 3.626 2.073 1.00 0.00 H ATOM 437 N ALA A 48 4.817 3.480 3.010 1.00 14.39 N ATOM 438 CA ALA A 48 6.133 3.831 3.432 1.00 12.74 C ATOM 439 C ALA A 48 6.321 3.842 4.969 1.00 14.00 C ATOM 440 O ALA A 48 7.289 3.290 5.508 1.00 14.19 O ATOM 441 CB ALA A 48 6.493 5.187 2.899 1.00 13.35 C ATOM 442 H ALA A 48 4.252 4.186 2.497 1.00 0.00 H ATOM 443 N PHE A 49 5.340 4.418 5.644 1.00 13.01 N ATOM 444 CA PHE A 49 5.339 4.465 7.095 1.00 13.02 C ATOM 445 C PHE A 49 5.257 3.046 7.685 1.00 16.00 C ATOM 446 O PHE A 49 5.918 2.749 8.672 1.00 16.49 O ATOM 447 CB PHE A 49 4.184 5.311 7.603 1.00 15.33 C ATOM 448 CG PHE A 49 4.525 6.737 7.822 1.00 14.47 C ATOM 449 CD1 PHE A 49 5.172 7.139 8.964 1.00 14.67 C ATOM 450 CD2 PHE A 49 4.245 7.695 6.853 1.00 14.39 C ATOM 451 CE1 PHE A 49 5.498 8.467 9.126 1.00 16.32 C ATOM 452 CE2 PHE A 49 4.586 9.033 7.024 1.00 13.35 C ATOM 453 CZ PHE A 49 5.205 9.418 8.178 1.00 13.72 C ATOM 454 H PHE A 49 4.550 4.848 5.122 1.00 0.00 H ATOM 455 N THR A 50 4.455 2.175 7.070 1.00 15.37 N ATOM 456 CA THR A 50 4.421 0.768 7.560 1.00 20.04 C ATOM 457 C THR A 50 5.764 0.069 7.302 1.00 19.05 C ATOM 458 O THR A 50 6.249 -0.690 8.156 1.00 19.17 O ATOM 459 CB THR A 50 3.258 0.036 6.881 1.00 21.34 C ATOM 460 OG1 THR A 50 2.065 0.459 7.511 1.00 19.18 O ATOM 461 CG2 THR A 50 3.373 -1.502 6.999 1.00 16.37 C ATOM 462 HG1 THR A 50 1.967 1.438 7.406 1.00 0.00 H ATOM 463 H THR A 50 3.866 2.472 6.266 1.00 0.00 H ATOM 464 N LYS A 51 6.346 0.277 6.127 1.00 21.50 N ATOM 465 CA LYS A 51 7.600 -0.393 5.770 1.00 24.15 C ATOM 466 C LYS A 51 8.685 -0.065 6.799 1.00 24.85 C ATOM 467 O LYS A 51 9.457 -0.953 7.192 1.00 23.80 O ATOM 468 CB LYS A 51 8.065 -0.069 4.369 1.00 25.44 C ATOM 469 CG LYS A 51 7.222 -0.633 3.225 1.00 29.77 C ATOM 470 CD LYS A 51 8.051 -0.667 1.932 1.00 32.86 C ATOM 471 H LYS A 51 5.904 0.928 5.447 1.00 0.00 H ATOM 472 N VAL A 52 8.729 1.168 7.284 1.00 20.97 N ATOM 473 CA VAL A 52 9.754 1.541 8.276 1.00 20.64 C ATOM 474 C VAL A 52 9.421 1.220 9.728 1.00 22.16 C ATOM 475 O VAL A 52 10.196 1.598 10.624 1.00 26.03 O ATOM 476 CB VAL A 52 10.179 3.044 8.169 1.00 16.42 C ATOM 477 CG1 VAL A 52 10.734 3.283 6.790 1.00 14.22 C ATOM 478 CG2 VAL A 52 9.081 4.029 8.541 1.00 15.49 C ATOM 479 H VAL A 52 8.037 1.875 6.963 1.00 0.00 H ATOM 480 N GLY A 53 8.294 0.553 9.981 1.00 19.32 N ATOM 481 CA GLY A 53 7.916 0.221 11.347 1.00 21.33 C ATOM 482 C GLY A 53 7.377 1.361 12.157 1.00 18.21 C ATOM 483 O GLY A 53 7.471 1.365 13.403 1.00 18.77 O ATOM 484 H GLY A 53 7.678 0.267 9.193 1.00 0.00 H ATOM 485 N GLN A 54 6.806 2.351 11.474 1.00 16.05 N ATOM 486 CA GLN A 54 6.121 3.435 12.113 1.00 17.90 C ATOM 487 C GLN A 54 4.704 3.514 11.523 1.00 18.64 C ATOM 488 O GLN A 54 4.278 4.557 11.018 1.00 16.50 O ATOM 489 CB GLN A 54 6.899 4.764 11.920 1.00 20.40 C ATOM 490 CG GLN A 54 8.390 4.737 12.296 1.00 23.00 C ATOM 491 CD GLN A 54 9.288 5.773 11.630 1.00 28.46 C ATOM 492 OE1 GLN A 54 8.843 6.749 11.093 1.00 28.57 O ATOM 493 NE2 GLN A 54 10.581 5.485 11.580 1.00 34.50 N ATOM 494 HE22 GLN A 54 10.943 4.633 12.054 1.00 0.00 H ATOM 495 HE21 GLN A 54 11.234 6.111 11.067 1.00 0.00 H ATOM 496 H GLN A 54 6.859 2.337 10.435 1.00 0.00 H ATOM 497 N PRO A 55 3.934 2.415 11.630 1.00 19.07 N ATOM 498 CA PRO A 55 2.669 2.359 10.918 1.00 20.04 C ATOM 499 C PRO A 55 1.687 3.468 11.350 1.00 21.08 C ATOM 500 O PRO A 55 1.542 3.821 12.530 1.00 22.10 O ATOM 501 CB PRO A 55 2.124 0.954 11.229 1.00 21.03 C ATOM 502 CG PRO A 55 2.792 0.610 12.496 1.00 23.81 C ATOM 503 CD PRO A 55 4.163 1.205 12.434 1.00 21.78 C ATOM 504 N LYS A 56 1.050 4.038 10.318 1.00 18.95 N ATOM 505 CA LYS A 56 -0.060 4.974 10.464 1.00 16.40 C ATOM 506 C LYS A 56 -1.236 4.430 9.659 1.00 17.39 C ATOM 507 O LYS A 56 -1.065 3.868 8.564 1.00 17.84 O ATOM 508 CB LYS A 56 0.331 6.346 9.927 1.00 18.13 C ATOM 509 CG LYS A 56 1.657 6.928 10.431 1.00 20.48 C ATOM 510 CD LYS A 56 1.593 7.207 11.924 1.00 23.20 C ATOM 511 CE LYS A 56 2.827 7.784 12.546 1.00 26.70 C ATOM 512 NZ LYS A 56 4.049 7.145 12.022 1.00 38.85 N ATOM 513 HZ1 LYS A 56 4.022 6.126 12.229 1.00 0.00 H ATOM 514 HZ2 LYS A 56 4.101 7.290 10.993 1.00 0.00 H ATOM 515 HZ3 LYS A 56 4.883 7.570 12.475 1.00 0.00 H ATOM 516 H LYS A 56 1.365 3.799 9.356 1.00 0.00 H ATOM 517 N THR A 57 -2.429 4.690 10.143 1.00 16.74 N ATOM 518 CA THR A 57 -3.643 4.340 9.408 1.00 18.66 C ATOM 519 C THR A 57 -3.790 5.226 8.171 1.00 16.71 C ATOM 520 O THR A 57 -3.388 6.404 8.177 1.00 18.36 O ATOM 521 CB THR A 57 -4.934 4.480 10.282 1.00 19.17 C ATOM 522 OG1 THR A 57 -5.156 5.857 10.659 1.00 18.58 O ATOM 523 CG2 THR A 57 -4.883 3.579 11.486 1.00 20.46 C ATOM 524 HG1 THR A 57 -4.381 6.184 11.181 1.00 0.00 H ATOM 525 H THR A 57 -2.512 5.155 11.070 1.00 0.00 H ATOM 526 N LEU A 58 -4.326 4.665 7.080 1.00 14.31 N ATOM 527 CA LEU A 58 -4.616 5.509 5.942 1.00 15.01 C ATOM 528 C LEU A 58 -5.538 6.674 6.365 1.00 14.94 C ATOM 529 O LEU A 58 -5.451 7.793 5.864 1.00 13.40 O ATOM 530 CB LEU A 58 -5.253 4.702 4.828 1.00 14.02 C ATOM 531 CG LEU A 58 -5.461 5.450 3.500 1.00 14.21 C ATOM 532 CD1 LEU A 58 -4.152 5.902 2.888 1.00 13.24 C ATOM 533 CD2 LEU A 58 -6.178 4.530 2.547 1.00 15.41 C ATOM 534 H LEU A 58 -4.529 3.645 7.051 1.00 0.00 H ATOM 535 N ASN A 59 -6.460 6.399 7.297 1.00 15.76 N ATOM 536 CA ASN A 59 -7.365 7.427 7.754 1.00 19.26 C ATOM 537 C ASN A 59 -6.621 8.644 8.332 1.00 17.93 C ATOM 538 O ASN A 59 -6.983 9.802 8.070 1.00 15.15 O ATOM 539 CB ASN A 59 -8.381 6.883 8.771 1.00 22.79 C ATOM 540 CG ASN A 59 -9.474 6.030 8.129 1.00 31.11 C ATOM 541 OD1 ASN A 59 -9.755 6.133 6.935 1.00 29.63 O ATOM 542 ND2 ASN A 59 -10.125 5.186 8.951 1.00 36.37 N ATOM 543 HD22 ASN A 59 -9.858 5.128 9.954 1.00 0.00 H ATOM 544 HD21 ASN A 59 -10.895 4.592 8.583 1.00 0.00 H ATOM 545 H ASN A 59 -6.524 5.440 7.694 1.00 0.00 H ATOM 546 N GLU A 60 -5.601 8.386 9.134 1.00 17.41 N ATOM 547 CA GLU A 60 -4.853 9.476 9.775 1.00 18.25 C ATOM 548 C GLU A 60 -4.087 10.263 8.693 1.00 17.42 C ATOM 549 O GLU A 60 -4.045 11.484 8.709 1.00 15.32 O ATOM 550 CB GLU A 60 -3.924 8.918 10.868 1.00 21.08 C ATOM 551 CG GLU A 60 -2.762 9.874 11.176 1.00 25.38 C ATOM 552 CD GLU A 60 -2.080 9.630 12.519 1.00 26.01 C ATOM 553 OE1 GLU A 60 -1.970 8.437 12.982 1.00 31.38 O ATOM 554 OE2 GLU A 60 -1.585 10.669 13.058 1.00 24.90 O ATOM 555 H GLU A 60 -5.325 7.399 9.313 1.00 0.00 H ATOM 556 N ILE A 61 -3.528 9.549 7.725 1.00 14.48 N ATOM 557 CA ILE A 61 -2.751 10.218 6.666 1.00 13.42 C ATOM 558 C ILE A 61 -3.696 11.119 5.856 1.00 13.95 C ATOM 559 O ILE A 61 -3.358 12.272 5.538 1.00 13.40 O ATOM 560 CB ILE A 61 -2.007 9.208 5.796 1.00 16.19 C ATOM 561 CG1 ILE A 61 -0.849 8.603 6.604 1.00 17.41 C ATOM 562 CG2 ILE A 61 -1.489 9.843 4.531 1.00 17.12 C ATOM 563 CD1 ILE A 61 -0.482 7.257 6.085 1.00 19.72 C ATOM 564 H ILE A 61 -3.638 8.515 7.713 1.00 0.00 H ATOM 565 N LYS A 62 -4.856 10.590 5.476 1.00 12.87 N ATOM 566 CA LYS A 62 -5.824 11.415 4.716 1.00 13.73 C ATOM 567 C LYS A 62 -6.277 12.623 5.522 1.00 13.25 C ATOM 568 O LYS A 62 -6.487 13.686 4.984 1.00 13.29 O ATOM 569 CB LYS A 62 -7.041 10.580 4.250 1.00 15.54 C ATOM 570 CG LYS A 62 -6.710 9.478 3.270 1.00 16.05 C ATOM 571 CD LYS A 62 -8.009 8.767 2.924 1.00 19.18 C ATOM 572 CE LYS A 62 -7.785 7.654 1.918 1.00 24.10 C ATOM 573 NZ LYS A 62 -8.191 8.020 0.540 1.00 32.50 N ATOM 574 HZ1 LYS A 62 -9.204 8.254 0.529 1.00 0.00 H ATOM 575 HZ2 LYS A 62 -7.640 8.844 0.225 1.00 0.00 H ATOM 576 HZ3 LYS A 62 -8.012 7.218 -0.097 1.00 0.00 H ATOM 577 H LYS A 62 -5.082 9.603 5.711 1.00 0.00 H ATOM 578 N ARG A 63 -6.436 12.475 6.830 1.00 11.97 N ATOM 579 CA ARG A 63 -6.878 13.562 7.644 1.00 15.07 C ATOM 580 C ARG A 63 -5.834 14.664 7.649 1.00 14.20 C ATOM 581 O ARG A 63 -6.175 15.814 7.521 1.00 14.77 O ATOM 582 CB ARG A 63 -7.176 13.053 9.042 1.00 20.38 C ATOM 583 CG ARG A 63 -7.730 14.131 9.940 1.00 26.45 C ATOM 584 H ARG A 63 -6.236 11.554 7.270 1.00 0.00 H ATOM 585 N ILE A 64 -4.566 14.273 7.748 1.00 14.28 N ATOM 586 CA ILE A 64 -3.474 15.261 7.716 1.00 13.30 C ATOM 587 C ILE A 64 -3.530 16.069 6.438 1.00 13.47 C ATOM 588 O ILE A 64 -3.384 17.290 6.399 1.00 16.54 O ATOM 589 CB ILE A 64 -2.106 14.582 7.878 1.00 12.62 C ATOM 590 CG1 ILE A 64 -1.920 14.059 9.321 1.00 13.26 C ATOM 591 CG2 ILE A 64 -1.001 15.594 7.562 1.00 13.97 C ATOM 592 CD1 ILE A 64 -0.855 13.019 9.506 1.00 12.89 C ATOM 593 H ILE A 64 -4.344 13.262 7.849 1.00 0.00 H ATOM 594 N LEU A 65 -3.763 15.344 5.372 1.00 13.03 N ATOM 595 CA LEU A 65 -3.789 15.946 4.044 1.00 12.52 C ATOM 596 C LEU A 65 -5.108 16.643 3.598 1.00 15.33 C ATOM 597 O LEU A 65 -5.176 17.184 2.482 1.00 17.08 O ATOM 598 CB LEU A 65 -3.463 14.889 3.026 1.00 13.06 C ATOM 599 CG LEU A 65 -2.043 14.287 3.124 1.00 12.14 C ATOM 600 CD1 LEU A 65 -1.881 13.160 2.104 1.00 14.62 C ATOM 601 CD2 LEU A 65 -0.977 15.366 2.980 1.00 12.15 C ATOM 602 H LEU A 65 -3.932 14.323 5.474 1.00 0.00 H ATOM 603 N SER A 66 -6.124 16.634 4.457 1.00 20.83 N ATOM 604 CA SER A 66 -7.486 17.104 4.082 1.00 23.72 C ATOM 605 C SER A 66 -7.701 18.593 4.329 1.00 29.74 C ATOM 606 O SER A 66 -6.885 19.279 4.947 1.00 28.50 O ATOM 607 CB SER A 66 -8.540 16.363 4.886 1.00 23.12 C ATOM 608 OG SER A 66 -8.443 16.687 6.273 1.00 24.65 O ATOM 609 OXT SER A 66 -8.721 19.160 3.965 1.00 35.96 O ATOM 610 HG SER A 66 -7.547 16.431 6.609 1.00 0.00 H ATOM 611 H SER A 66 -5.961 16.287 5.424 1.00 0.00 H TER 612 SER A 66 HETATM 613 O HOH 1 5.731 11.315 16.030 1.00 34.05 O HETATM 614 O HOH 2 6.262 10.013 12.447 1.00 20.34 O HETATM 615 O HOH 3 -0.154 5.104 -6.703 1.00 40.06 O HETATM 616 O HOH 4 -8.989 5.378 4.593 1.00 32.19 O HETATM 617 O HOH 5 9.274 9.489 14.257 1.00 28.80 O HETATM 618 O HOH 6 0.079 11.607 16.952 1.00 24.66 O HETATM 619 O HOH 7 10.162 8.910 10.341 1.00 10.40 O HETATM 620 O HOH 8 -1.980 19.328 8.533 1.00 28.48 O HETATM 621 O HOH 9 1.382 3.047 7.590 1.00 17.22 O HETATM 622 O HOH 10 -1.824 5.468 -4.968 1.00 27.52 O HETATM 623 O HOH 11 19.691 9.881 5.418 1.00 27.96 O HETATM 624 O HOH 12 3.177 4.088 14.632 1.00 33.76 O HETATM 625 O HOH 13 -0.236 18.852 2.026 1.00 20.90 O HETATM 626 O HOH 14 12.701 0.456 -0.634 1.00 40.03 O HETATM 627 O HOH 15 -2.909 5.899 12.730 1.00 28.58 O HETATM 628 O HOH 16 18.181 7.465 5.266 1.00 29.41 O HETATM 629 O HOH 17 2.012 19.000 0.715 1.00 17.07 O HETATM 630 O HOH 18 -7.103 13.854 2.318 1.00 28.59 O HETATM 631 O HOH 19 -1.430 2.798 -4.426 1.00 44.13 O HETATM 632 O HOH 20 -0.547 7.117 14.947 1.00 34.65 O HETATM 633 O HOH 21 16.130 9.644 15.546 1.00 23.66 O HETATM 634 O HOH 22 14.924 9.390 -0.780 1.00 23.32 O HETATM 635 O HOH 23 2.647 12.092 -8.620 1.00 17.94 O HETATM 636 O HOH 24 -1.229 12.996 -2.041 1.00 18.54 O HETATM 637 O HOH 25 -9.582 10.458 7.172 1.00 29.83 O HETATM 638 O HOH 26 9.363 8.032 -9.118 1.00 29.74 O HETATM 639 O HOH 27 20.038 7.516 -2.223 1.00 41.86 O HETATM 640 O HOH 28 18.568 5.724 8.193 1.00 25.32 O HETATM 641 O HOH 29 20.214 8.537 9.810 1.00 22.58 O HETATM 642 O HOH 30 15.795 17.112 16.578 1.00 33.78 O HETATM 643 O HOH 31 18.872 15.681 2.593 1.00 25.17 O HETATM 644 O HOH 32 9.573 13.469 -6.265 1.00 33.59 O HETATM 645 O HOH 33 3.258 10.063 17.014 1.00 42.89 O HETATM 646 O HOH 34 2.599 -2.788 -1.832 1.00 33.58 O HETATM 647 O HOH 35 15.276 17.199 12.790 1.00 20.00 O HETATM 648 O HOH 36 17.932 17.436 14.349 1.00 25.91 O HETATM 649 O HOH 37 -7.539 3.714 7.835 1.00 21.18 O HETATM 650 O HOH 38 4.588 3.787 -11.609 1.00 23.04 O HETATM 651 O HOH 39 12.953 0.574 10.919 1.00 34.11 O HETATM 652 O HOH 40 11.961 0.751 -5.799 1.00 32.78 O HETATM 653 O HOH 41 8.780 0.380 -2.859 1.00 40.35 O HETATM 654 O HOH 42 21.103 14.487 4.148 1.00 39.05 O HETATM 655 O HOH 43 -2.735 18.554 1.415 1.00 31.39 O HETATM 656 O HOH 44 3.738 -1.600 -8.588 1.00 48.79 O HETATM 657 O HOH 45 15.386 4.881 -2.961 1.00 42.05 O HETATM 658 O HOH 46 -6.559 18.886 0.370 1.00 36.70 O HETATM 659 O HOH 47 4.101 19.541 -5.283 1.00 37.67 O HETATM 660 O HOH 48 -3.268 20.188 -3.092 1.00 41.23 O HETATM 661 O HOH 49 12.677 3.171 11.631 1.00 31.91 O HETATM 662 O HOH 50 9.575 19.050 -4.641 1.00 38.27 O HETATM 663 O HOH 51 0.059 -1.799 -0.944 1.00 47.63 O HETATM 664 O HOH 52 21.816 13.272 10.898 1.00 32.32 O HETATM 665 O HOH 53 17.036 10.446 17.968 1.00 36.27 O HETATM 666 O HOH 54 10.229 10.199 -6.093 1.00 35.44 O HETATM 667 O HOH 55 -11.116 9.304 0.351 1.00 38.79 O HETATM 668 O HOH 56 5.438 8.049 14.760 1.00 27.90 O HETATM 669 O HOH 57 -0.656 13.734 13.110 1.00 41.19 O HETATM 670 O HOH 58 -6.052 18.369 9.519 1.00 35.64 O HETATM 671 O HOH 59 7.749 17.054 -6.839 1.00 46.52 O HETATM 672 O HOH 60 21.446 16.008 14.103 1.00 30.93 O HETATM 673 O HOH 61 17.662 11.157 -1.950 1.00 37.53 O HETATM 674 O HOH 62 5.799 5.860 14.709 1.00 33.74 O HETATM 675 O HOH 63 14.450 1.769 0.194 1.00 39.56 O HETATM 676 O HOH 64 0.033 -1.341 9.898 1.00 28.35 O HETATM 677 O HOH 65 3.338 1.656 -11.178 1.00 20.02 O HETATM 678 O HOH 66 -7.674 9.426 12.029 1.00 35.11 O HETATM 679 O HOH 67 1.848 19.561 -2.023 1.00 29.48 O HETATM 680 O HOH 68 5.371 16.133 -7.839 1.00 30.04 O HETATM 681 O HOH 69 12.475 8.689 -8.968 1.00 51.99 O HETATM 682 O HOH 70 0.637 -0.138 -8.664 1.00 36.81 O HETATM 683 O HOH 71 -8.926 17.840 0.265 1.00 37.39 O HETATM 684 O HOH 72 -1.569 1.260 12.930 1.00 32.24 O HETATM 685 O HOH 73 11.723 7.089 15.165 1.00 45.18 O HETATM 686 O HOH 74 -1.807 0.289 10.443 1.00 22.14 O HETATM 687 O HOH 75 -1.948 17.673 10.942 1.00 32.48 O HETATM 688 O HOH 76 -6.621 11.773 12.676 1.00 34.06 O HETATM 689 O HOH 77 -5.372 12.058 0.460 1.00 31.30 O HETATM 690 O HOH 78 4.866 -4.169 4.805 1.00 35.85 O HETATM 691 O HOH 79 0.329 -0.422 14.786 1.00 37.98 O HETATM 692 O HOH 80 -5.469 13.971 12.924 1.00 39.25 O HETATM 693 O HOH 81 -2.512 -0.125 5.226 1.00 32.72 O HETATM 694 O HOH 82 17.228 1.937 0.580 1.00 39.71 O HETATM 695 O HOH 83 7.519 -5.064 0.137 1.00 42.93 O HETATM 696 O HOH 84 6.385 -4.930 2.520 1.00 54.27 O HETATM 697 CAA UNN A 85 9.651 17.086 6.458 1.00 0.06 C HETATM 698 OAX UNN A 85 10.938 17.025 6.998 1.00 -0.32 O HETATM 699 CBB UNN A 85 12.089 17.104 6.266 1.00 0.09 C HETATM 700 CAL UNN A 85 12.092 17.222 4.856 1.00 -0.04 C HETATM 701 CAK UNN A 85 13.345 17.224 4.193 1.00 -0.07 C HETATM 702 CBA UNN A 85 14.582 17.128 4.822 1.00 -0.00 C HETATM 703 CBF UNN A 85 14.550 16.980 6.242 1.00 -0.01 C HETATM 704 CBG UNN A 85 13.309 16.956 6.934 1.00 0.01 C HETATM 705 CAN UNN A 85 13.307 16.808 8.347 1.00 -0.06 C HETATM 706 CAH UNN A 85 14.449 16.666 9.099 1.00 -0.06 C HETATM 707 CAG UNN A 85 15.656 16.744 8.430 1.00 -0.07 C HETATM 708 CAM UNN A 85 15.704 16.847 7.008 1.00 -0.06 C HETATM 709 H9 UNN A 85 16.667 16.821 6.510 1.00 0.06 H HETATM 710 H8 UNN A 85 16.581 16.727 8.995 1.00 0.06 H HETATM 711 H7 UNN A 85 14.405 16.500 10.169 1.00 0.06 H HETATM 712 H6 UNN A 85 12.352 16.807 8.861 1.00 0.06 H HETATM 713 CAT UNN A 85 15.769 17.094 3.993 1.00 -0.00 C HETATM 714 NBH UNN A 85 16.142 15.633 3.584 1.00 0.25 N HETATM 715 CAU UNN A 85 15.453 15.048 2.457 1.00 -0.01 C HETATM 716 CBD UNN A 85 15.774 13.723 2.140 1.00 0.03 C HETATM 717 CBE UNN A 85 16.506 12.898 2.959 1.00 0.08 C HETATM 718 CAP UNN A 85 16.977 13.283 4.202 1.00 0.05 C HETATM 719 CAQ UNN A 85 16.190 14.582 4.645 1.00 -0.02 C HETATM 720 H15 UNN A 85 15.159 14.296 4.900 1.00 0.08 H HETATM 721 H16 UNN A 85 16.684 15.004 5.533 1.00 0.08 H HETATM 722 H17 UNN A 85 16.807 12.477 4.931 1.00 0.05 H HETATM 723 H18 UNN A 85 18.053 13.502 4.141 1.00 0.05 H HETATM 724 NBI UNN A 85 16.613 11.696 2.396 1.00 -0.20 N HETATM 725 CAR UNN A 85 17.283 10.439 2.837 1.00 0.09 C HETATM 726 CAO UNN A 85 18.621 10.177 2.126 1.00 0.07 C HETATM 727 OAC UNN A 85 19.319 11.410 2.013 1.00 -0.39 O HETATM 728 H23 UNN A 85 18.797 12.023 1.508 1.00 0.21 H HETATM 729 H21 UNN A 85 18.434 9.763 1.124 1.00 0.06 H HETATM 730 H22 UNN A 85 19.220 9.464 2.712 1.00 0.06 H HETATM 731 H19 UNN A 85 16.609 9.594 2.633 1.00 0.07 H HETATM 732 H20 UNN A 85 17.470 10.505 3.919 1.00 0.07 H HETATM 733 NAV UNN A 85 15.962 11.753 1.180 1.00 -0.21 N HETATM 734 CBC UNN A 85 15.462 12.994 1.019 1.00 0.10 C HETATM 735 CAY UNN A 85 14.709 13.376 -0.055 1.00 0.21 C HETATM 736 OAB UNN A 85 14.179 14.490 -0.153 1.00 -0.39 O HETATM 737 NAW UNN A 85 14.608 12.469 -1.037 1.00 -0.28 N HETATM 738 CAS UNN A 85 13.782 12.708 -2.171 1.00 0.06 C HETATM 739 CAZ UNN A 85 12.476 12.077 -2.037 1.00 -0.02 C HETATM 740 CAI UNN A 85 11.723 11.815 -3.174 1.00 -0.06 C HETATM 741 CAE UNN A 85 10.437 11.239 -3.102 1.00 -0.07 C HETATM 742 CAD UNN A 85 9.929 10.923 -1.851 1.00 -0.07 C HETATM 743 CAF UNN A 85 10.654 11.203 -0.706 1.00 -0.07 C HETATM 744 CAJ UNN A 85 11.916 11.778 -0.791 1.00 -0.06 C HETATM 745 H31 UNN A 85 12.470 11.996 0.115 1.00 0.06 H HETATM 746 H30 UNN A 85 10.233 10.972 0.266 1.00 0.06 H HETATM 747 H29 UNN A 85 8.956 10.453 -1.769 1.00 0.06 H HETATM 748 H28 UNN A 85 9.861 11.049 -4.001 1.00 0.06 H HETATM 749 H27 UNN A 85 12.136 12.060 -4.146 1.00 0.06 H HETATM 750 H25 UNN A 85 14.281 12.306 -3.065 1.00 0.07 H HETATM 751 H26 UNN A 85 13.642 13.793 -2.286 1.00 0.07 H HETATM 752 H24 UNN A 85 15.120 11.613 -0.972 1.00 0.19 H HETATM 753 H13 UNN A 85 15.676 15.665 1.574 1.00 0.09 H HETATM 754 H14 UNN A 85 14.374 15.088 2.669 1.00 0.09 H HETATM 755 H12 UNN A 85 17.098 15.730 3.279 1.00 0.21 H HETATM 756 H10 UNN A 85 16.608 17.534 4.552 1.00 0.10 H HETATM 757 H11 UNN A 85 15.586 17.684 3.083 1.00 0.10 H HETATM 758 H5 UNN A 85 13.339 17.307 3.112 1.00 0.05 H HETATM 759 H4 UNN A 85 11.165 17.308 4.300 1.00 0.05 H HETATM 760 H1 UNN A 85 8.910 16.998 7.266 1.00 0.06 H HETATM 761 H2 UNN A 85 9.514 16.261 5.743 1.00 0.06 H HETATM 762 H3 UNN A 85 9.516 18.047 5.940 1.00 0.06 H CONECT 1 2 8 9 10 CONECT 8 1 CONECT 9 1 CONECT 10 1 CONECT 697 698 760 761 762 CONECT 698 697 699 CONECT 699 698 700 704 CONECT 700 699 701 759 CONECT 701 700 702 758 CONECT 702 701 703 713 CONECT 703 702 704 708 CONECT 704 699 703 705 CONECT 705 704 706 712 CONECT 706 705 707 711 CONECT 707 706 708 710 CONECT 708 703 707 709 CONECT 709 708 CONECT 710 707 CONECT 711 706 CONECT 712 705 CONECT 713 702 714 756 757 CONECT 714 713 715 719 755 CONECT 715 714 716 753 754 CONECT 716 715 717 734 CONECT 717 716 718 724 CONECT 718 717 719 722 723 CONECT 719 714 718 720 721 CONECT 720 719 CONECT 721 719 CONECT 722 718 CONECT 723 718 CONECT 724 717 725 733 CONECT 725 724 726 731 732 CONECT 726 725 727 729 730 CONECT 727 726 728 CONECT 728 727 CONECT 729 726 CONECT 730 726 CONECT 731 725 CONECT 732 725 CONECT 733 724 734 CONECT 734 716 733 735 CONECT 735 734 736 737 CONECT 736 735 CONECT 737 735 738 752 CONECT 738 737 739 750 751 CONECT 739 738 740 744 CONECT 740 739 741 749 CONECT 741 740 742 748 CONECT 742 741 743 747 CONECT 743 742 744 746 CONECT 744 739 743 745 CONECT 745 744 CONECT 746 743 CONECT 747 742 CONECT 748 741 CONECT 749 740 CONECT 750 738 CONECT 751 738 CONECT 752 737 CONECT 753 715 CONECT 754 715 CONECT 755 714 CONECT 756 713 CONECT 757 713 CONECT 758 701 CONECT 759 700 CONECT 760 697 CONECT 761 697 CONECT 762 697 MASTER 0 0 0 0 0 0 0 0 761 1 70 5 END
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Structure:
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Related entries of code: 5l8a
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
5l87
RCSB PDB
PDBbind
69aa, >5L87_1|Chain... *
5n8v
RCSB PDB
PDBbind
69aa, >5N8V_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
5l8a
Complex Type
Protein-Ligand
PDBbind Subset
refined set
Protein Name
Peroxin 14
Ligand Name
6RB
EC.Number
E.C.-.-.-.-
Resolution
1.57(Å)
Affinity (Kd/Ki/IC50)
Ki=12.3uM
Release Year
2017
Protein/NA Sequence
Check fasta file
Primary Reference
(2017) Science Vol. 355: pp. 1416-1420
Ligand Properties
Formula
C
2
8
H
3
1
N
4
O
3
Molecular Weight
471.571
Exact Mass
471.240
No. of atoms
66
No. of bonds
70
Polar Surface Area
80.82
LOGP Value
3.21 (
Computed with XLOGP3
)
4.07 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 10
No. of Nitrogen and Oxygen Atoms: 7
No. of Rings: 5
Canonical SMILES
OCCn1nc(c2c1CC[N@@H+](C2)Cc1ccc(c2c1cccc2)OC)C(=O)NCc1ccccc1
InChI String
InChI=1S/C28H30N4O3/c1-35-26-12-11-21(22-9-5-6-10-23(22)26)18-31-14-13-25-24(19-31)27(30-32(25)15-16-33)28(34)29-17-20-7-3-2-4-8-20/h2-12,33H,13-19H2,1H3,(H,29,34)/p+1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q8IEW2
Entrez Gene ID
No matched NCBI Entrez Gene ID found!
ASD
Information of known allosteric effects of PDB entries
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