Browse entries in the PDBbind-CN Database
HEADER 5TDR_COMPLEX COMPND 5TDR_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 70 MET GLY ILE ILE THR CYS ILE CYS ASP LEU ASN ASP ASP SEQRES 2 A 70 ASP GLY PHE THR ILE GLN CYS ASP HIS CYS ASN ARG TRP SEQRES 3 A 70 GLN HIS ALA ILE CYS TYR GLY ILE LYS ASP ILE GLY MET SEQRES 4 A 70 ALA PRO ASP ASP TYR LEU CYS ASN SER CYS ASP PRO ARG SEQRES 5 A 70 GLU VAL ASP ILE ASN LEU ALA ARG LYS ILE GLN GLN GLU SEQRES 6 A 70 ARG ILE ASN VAL LYS HET ZN A 1 1 HET ZN A 2 1 HET NA A 3 1 HET NA A 4 1 HET ALA A 276 191 ATOM 1 N MET A 0 16.242 12.661 -2.233 1.00 38.36 N ATOM 2 CA MET A 0 17.266 11.633 -2.078 1.00 36.74 C ATOM 3 C MET A 0 16.729 10.410 -1.339 1.00 34.84 C ATOM 4 O MET A 0 17.381 9.367 -1.297 1.00 35.63 O ATOM 5 CB MET A 0 18.483 12.202 -1.349 1.00 37.19 C ATOM 6 HN3 MET A 0 15.911 12.963 -1.295 1.00 0.00 H ATOM 7 HN2 MET A 0 15.443 12.274 -2.775 1.00 0.00 H ATOM 8 HN1 MET A 0 16.644 13.476 -2.739 1.00 0.00 H ATOM 9 N GLY A 1 15.542 10.542 -0.755 1.00 29.92 N ATOM 10 CA GLY A 1 14.934 9.450 -0.019 1.00 23.99 C ATOM 11 C GLY A 1 15.655 9.141 1.279 1.00 20.85 C ATOM 12 O GLY A 1 15.875 7.978 1.620 1.00 25.24 O ATOM 13 H GLY A 1 15.038 11.449 -0.828 1.00 0.00 H ATOM 14 N ILE A 2 16.024 10.190 2.007 1.00 12.20 N ATOM 15 CA ILE A 2 16.713 10.046 3.288 1.00 11.87 C ATOM 16 C ILE A 2 15.717 9.966 4.435 1.00 9.52 C ATOM 17 O ILE A 2 14.846 10.822 4.566 1.00 9.35 O ATOM 18 CB ILE A 2 17.671 11.227 3.562 1.00 14.60 C ATOM 19 CG1 ILE A 2 18.635 11.433 2.389 1.00 19.68 C ATOM 20 CG2 ILE A 2 18.409 11.028 4.890 1.00 13.57 C ATOM 21 CD1 ILE A 2 19.544 10.265 2.132 1.00 24.85 C ATOM 22 H ILE A 2 15.815 11.145 1.653 1.00 0.00 H ATOM 23 N ILE A 3 15.847 8.936 5.263 1.00 8.54 N ATOM 24 CA ILE A 3 15.069 8.838 6.492 1.00 7.23 C ATOM 25 C ILE A 3 15.875 9.443 7.630 1.00 4.37 C ATOM 26 O ILE A 3 16.987 9.009 7.902 1.00 5.74 O ATOM 27 CB ILE A 3 14.700 7.369 6.820 1.00 8.68 C ATOM 28 CG1 ILE A 3 13.807 6.802 5.717 1.00 8.45 C ATOM 29 CG2 ILE A 3 14.029 7.252 8.200 1.00 8.91 C ATOM 30 CD1 ILE A 3 13.489 5.336 5.893 1.00 10.20 C ATOM 31 H ILE A 3 16.521 8.180 5.029 1.00 0.00 H ATOM 32 N THR A 4 15.311 10.453 8.284 1.00 5.93 N ATOM 33 CA THR A 4 15.924 11.045 9.456 1.00 5.99 C ATOM 34 C THR A 4 14.847 11.240 10.514 1.00 6.91 C ATOM 35 O THR A 4 14.038 12.179 10.447 1.00 7.77 O ATOM 36 CB THR A 4 16.603 12.376 9.133 1.00 7.03 C ATOM 37 OG1 THR A 4 17.637 12.155 8.172 1.00 9.14 O ATOM 38 CG2 THR A 4 17.214 12.978 10.397 1.00 7.68 C ATOM 39 HG1 THR A 4 18.079 13.015 7.961 1.00 0.00 H ATOM 40 H THR A 4 14.403 10.830 7.945 1.00 0.00 H ATOM 41 N CYS A 5 14.833 10.336 11.486 1.00 5.49 N ATOM 42 CA CYS A 5 13.718 10.238 12.421 1.00 5.02 C ATOM 43 C CYS A 5 14.207 10.325 13.862 1.00 6.80 C ATOM 44 O CYS A 5 15.395 10.158 14.136 1.00 6.23 O ATOM 45 CB CYS A 5 12.949 8.938 12.192 1.00 4.40 C ATOM 46 SG CYS A 5 11.312 8.883 12.989 1.00 5.18 S ATOM 47 H CYS A 5 15.636 9.682 11.583 1.00 0.00 H ATOM 48 N ILE A 6 13.282 10.597 14.775 1.00 6.30 N ATOM 49 CA ILE A 6 13.632 10.880 16.170 1.00 6.38 C ATOM 50 C ILE A 6 14.079 9.626 16.930 1.00 5.69 C ATOM 51 O ILE A 6 14.638 9.718 18.022 1.00 7.23 O ATOM 52 CB ILE A 6 12.457 11.541 16.912 1.00 7.02 C ATOM 53 CG1 ILE A 6 11.199 10.679 16.803 1.00 7.67 C ATOM 54 CG2 ILE A 6 12.205 12.952 16.362 1.00 7.72 C ATOM 55 CD1 ILE A 6 10.006 11.222 17.592 1.00 8.36 C ATOM 56 H ILE A 6 12.281 10.610 14.492 1.00 0.00 H ATOM 57 N CYS A 7 13.832 8.460 16.343 1.00 5.45 N ATOM 58 CA CYS A 7 14.278 7.185 16.905 1.00 4.23 C ATOM 59 C CYS A 7 15.761 6.894 16.672 1.00 5.11 C ATOM 60 O CYS A 7 16.310 5.982 17.289 1.00 6.03 O ATOM 61 CB CYS A 7 13.454 6.049 16.306 1.00 5.96 C ATOM 62 SG CYS A 7 13.525 6.070 14.497 1.00 6.26 S ATOM 63 H CYS A 7 13.301 8.453 15.449 1.00 0.00 H ATOM 64 N ASP A 8 16.388 7.649 15.767 1.00 4.92 N ATOM 65 CA ASP A 8 17.767 7.394 15.319 1.00 6.40 C ATOM 66 C ASP A 8 17.980 5.957 14.823 1.00 6.02 C ATOM 67 O ASP A 8 19.070 5.403 14.961 1.00 6.88 O ATOM 68 CB ASP A 8 18.772 7.706 16.430 1.00 6.54 C ATOM 69 CG ASP A 8 18.904 9.195 16.695 1.00 9.18 C ATOM 70 OD1 ASP A 8 18.677 10.004 15.769 1.00 7.75 O ATOM 71 OD2 ASP A 8 19.254 9.557 17.833 1.00 12.58 O ATOM 72 H ASP A 8 15.877 8.457 15.358 1.00 0.00 H ATOM 73 N LEU A 9 16.936 5.370 14.245 1.00 5.78 N ATOM 74 CA LEU A 9 16.991 4.039 13.651 1.00 6.11 C ATOM 75 C LEU A 9 16.419 4.152 12.250 1.00 6.50 C ATOM 76 O LEU A 9 15.276 3.772 11.994 1.00 6.88 O ATOM 77 CB LEU A 9 16.215 3.029 14.501 1.00 6.90 C ATOM 78 CG LEU A 9 16.798 2.760 15.895 1.00 6.28 C ATOM 79 CD1 LEU A 9 15.777 2.072 16.796 1.00 7.78 C ATOM 80 CD2 LEU A 9 18.079 1.931 15.779 1.00 8.16 C ATOM 81 H LEU A 9 16.034 5.887 14.215 1.00 0.00 H ATOM 82 N ASN A 10 17.225 4.684 11.341 1.00 7.83 N ATOM 83 CA ASN A 10 16.694 5.244 10.104 1.00 5.28 C ATOM 84 C ASN A 10 16.638 4.260 8.933 1.00 8.23 C ATOM 85 O ASN A 10 17.149 4.538 7.847 1.00 9.38 O ATOM 86 CB ASN A 10 17.510 6.475 9.721 1.00 5.82 C ATOM 87 CG ASN A 10 17.370 7.590 10.735 1.00 6.31 C ATOM 88 OD1 ASN A 10 16.250 7.948 11.131 1.00 6.75 O ATOM 89 ND2 ASN A 10 18.496 8.134 11.184 1.00 6.33 N ATOM 90 HD22 ASN A 10 19.413 7.802 10.824 1.00 0.00 H ATOM 91 HD21 ASN A 10 18.460 8.891 11.896 1.00 0.00 H ATOM 92 H ASN A 10 18.251 4.702 11.513 1.00 0.00 H ATOM 93 N ASP A 11 16.012 3.110 9.162 1.00 7.30 N ATOM 94 CA ASP A 11 15.704 2.201 8.070 1.00 7.77 C ATOM 95 C ASP A 11 14.194 2.193 7.848 1.00 7.66 C ATOM 96 O ASP A 11 13.437 2.645 8.703 1.00 9.81 O ATOM 97 CB ASP A 11 16.254 0.791 8.343 1.00 8.65 C ATOM 98 CG ASP A 11 15.568 0.085 9.502 1.00 9.61 C ATOM 99 OD1 ASP A 11 15.436 0.683 10.593 1.00 10.52 O ATOM 100 OD2 ASP A 11 15.172 -1.090 9.312 1.00 11.39 O ATOM 101 H ASP A 11 15.739 2.858 10.133 1.00 0.00 H ATOM 102 N ASP A 12 13.757 1.713 6.686 1.00 7.47 N ATOM 103 CA ASP A 12 12.340 1.794 6.314 1.00 8.76 C ATOM 104 C ASP A 12 11.475 0.828 7.120 1.00 9.10 C ATOM 105 O ASP A 12 11.715 -0.385 7.104 1.00 11.75 O ATOM 106 CB ASP A 12 12.196 1.526 4.813 1.00 10.49 C ATOM 107 CG ASP A 12 10.788 1.754 4.293 1.00 13.39 C ATOM 108 OD1 ASP A 12 9.932 2.296 5.031 1.00 10.18 O ATOM 109 OD2 ASP A 12 10.548 1.389 3.117 1.00 17.13 O ATOM 110 H ASP A 12 14.433 1.272 6.029 1.00 0.00 H ATOM 111 N ASP A 13 10.469 1.362 7.817 1.00 7.77 N ATOM 112 CA ASP A 13 9.584 0.524 8.625 1.00 8.38 C ATOM 113 C ASP A 13 8.269 0.252 7.895 1.00 8.00 C ATOM 114 O ASP A 13 7.365 -0.378 8.443 1.00 9.39 O ATOM 115 CB ASP A 13 9.312 1.158 10.000 1.00 7.25 C ATOM 116 CG ASP A 13 8.328 2.319 9.947 1.00 8.50 C ATOM 117 OD1 ASP A 13 8.152 2.915 8.871 1.00 8.34 O ATOM 118 OD2 ASP A 13 7.749 2.646 11.008 1.00 6.78 O ATOM 119 H ASP A 13 10.312 2.390 7.785 1.00 0.00 H ATOM 120 N GLY A 14 8.165 0.738 6.658 1.00 7.53 N ATOM 121 CA GLY A 14 6.980 0.482 5.844 1.00 7.15 C ATOM 122 C GLY A 14 5.922 1.573 5.830 1.00 5.66 C ATOM 123 O GLY A 14 4.946 1.476 5.094 1.00 8.29 O ATOM 124 H GLY A 14 8.941 1.309 6.266 1.00 0.00 H ATOM 125 N PHE A 15 6.077 2.609 6.651 1.00 7.06 N ATOM 126 CA PHE A 15 5.106 3.707 6.625 1.00 6.55 C ATOM 127 C PHE A 15 5.800 5.000 7.031 1.00 6.28 C ATOM 128 O PHE A 15 5.964 5.304 8.221 1.00 6.60 O ATOM 129 CB PHE A 15 3.904 3.408 7.535 1.00 7.45 C ATOM 130 CG PHE A 15 2.853 4.505 7.565 1.00 6.29 C ATOM 131 CD1 PHE A 15 2.710 5.413 6.521 1.00 7.52 C ATOM 132 CD2 PHE A 15 2.010 4.627 8.656 1.00 7.44 C ATOM 133 CE1 PHE A 15 1.747 6.409 6.579 1.00 9.09 C ATOM 134 CE2 PHE A 15 1.043 5.624 8.714 1.00 9.46 C ATOM 135 CZ PHE A 15 0.918 6.515 7.677 1.00 9.78 C ATOM 136 H PHE A 15 6.883 2.639 7.308 1.00 0.00 H ATOM 137 N THR A 16 6.218 5.757 6.024 1.00 6.26 N ATOM 138 CA THR A 16 6.960 6.981 6.273 1.00 6.33 C ATOM 139 C THR A 16 6.247 8.208 5.719 1.00 7.03 C ATOM 140 O THR A 16 5.374 8.110 4.847 1.00 8.48 O ATOM 141 CB THR A 16 8.387 6.899 5.686 1.00 7.82 C ATOM 142 OG1 THR A 16 8.316 6.494 4.313 1.00 9.21 O ATOM 143 CG2 THR A 16 9.222 5.886 6.473 1.00 6.67 C ATOM 144 HG1 THR A 16 7.883 5.606 4.254 1.00 0.00 H ATOM 145 H THR A 16 6.012 5.471 5.046 1.00 0.00 H ATOM 146 N ILE A 17 6.626 9.361 6.258 1.00 6.30 N ATOM 147 CA ILE A 17 6.014 10.634 5.934 1.00 7.11 C ATOM 148 C ILE A 17 7.126 11.657 5.695 1.00 7.37 C ATOM 149 O ILE A 17 8.142 11.653 6.390 1.00 7.54 O ATOM 150 CB ILE A 17 5.061 11.086 7.070 1.00 7.17 C ATOM 151 CG1 ILE A 17 4.331 12.384 6.706 1.00 8.72 C ATOM 152 CG2 ILE A 17 5.799 11.210 8.403 1.00 8.10 C ATOM 153 CD1 ILE A 17 3.209 12.720 7.663 1.00 10.99 C ATOM 154 H ILE A 17 7.403 9.350 6.949 1.00 0.00 H ATOM 155 N GLN A 18 6.951 12.508 4.690 1.00 9.68 N ATOM 156 CA GLN A 18 8.017 13.409 4.284 1.00 8.70 C ATOM 157 C GLN A 18 7.823 14.815 4.819 1.00 9.33 C ATOM 158 O GLN A 18 6.773 15.420 4.644 1.00 10.70 O ATOM 159 CB GLN A 18 8.127 13.456 2.758 1.00 10.31 C ATOM 160 CG GLN A 18 9.386 14.153 2.255 1.00 11.36 C ATOM 161 CD GLN A 18 9.469 14.209 0.740 1.00 12.08 C ATOM 162 OE1 GLN A 18 8.451 14.179 0.046 1.00 16.85 O ATOM 163 NE2 GLN A 18 10.692 14.287 0.218 1.00 11.99 N ATOM 164 HE22 GLN A 18 11.523 14.310 0.842 1.00 0.00 H ATOM 165 HE21 GLN A 18 10.815 14.325 -0.814 1.00 0.00 H ATOM 166 H GLN A 18 6.041 12.530 4.188 1.00 0.00 H ATOM 167 N CYS A 19 8.850 15.328 5.481 1.00 9.00 N ATOM 168 CA CYS A 19 8.819 16.693 5.986 1.00 8.71 C ATOM 169 C CYS A 19 8.635 17.706 4.858 1.00 11.69 C ATOM 170 O CYS A 19 9.355 17.667 3.862 1.00 12.60 O ATOM 171 CB CYS A 19 10.103 16.992 6.755 1.00 10.66 C ATOM 172 SG CYS A 19 10.173 18.685 7.376 1.00 10.14 S ATOM 173 H CYS A 19 9.695 14.744 5.643 1.00 0.00 H ATOM 174 N ASP A 20 7.668 18.607 5.023 1.00 11.38 N ATOM 175 CA ASP A 20 7.394 19.634 4.021 1.00 11.99 C ATOM 176 C ASP A 20 8.571 20.570 3.766 1.00 13.67 C ATOM 177 O ASP A 20 8.633 21.211 2.719 1.00 16.99 O ATOM 178 CB ASP A 20 6.189 20.486 4.433 1.00 12.71 C ATOM 179 CG ASP A 20 4.869 19.777 4.231 1.00 16.05 C ATOM 180 OD1 ASP A 20 4.812 18.837 3.410 1.00 18.07 O ATOM 181 OD2 ASP A 20 3.886 20.172 4.895 1.00 16.61 O ATOM 182 H ASP A 20 7.092 18.579 5.889 1.00 0.00 H ATOM 183 N HIS A 21 9.484 20.686 4.724 1.00 13.77 N ATOM 184 CA HIS A 21 10.565 21.662 4.589 1.00 15.39 C ATOM 185 C HIS A 21 11.898 21.040 4.169 1.00 15.54 C ATOM 186 O HIS A 21 12.440 21.386 3.118 1.00 17.56 O ATOM 187 CB HIS A 21 10.759 22.439 5.892 1.00 16.58 C ATOM 188 CG HIS A 21 11.794 23.516 5.796 1.00 21.65 C ATOM 189 ND1 HIS A 21 11.663 24.596 4.954 1.00 23.68 N ATOM 190 CD2 HIS A 21 12.983 23.667 6.426 1.00 22.21 C ATOM 191 CE1 HIS A 21 12.727 25.376 5.075 1.00 23.64 C ATOM 192 NE2 HIS A 21 13.540 24.834 5.960 1.00 22.92 N ATOM 193 H HIS A 21 9.430 20.083 5.570 1.00 0.00 H ATOM 194 N CYS A 22 12.433 20.134 4.985 1.00 12.79 N ATOM 195 CA CYS A 22 13.755 19.568 4.703 1.00 13.92 C ATOM 196 C CYS A 22 13.690 18.371 3.758 1.00 13.20 C ATOM 197 O CYS A 22 14.724 17.934 3.242 1.00 14.07 O ATOM 198 CB CYS A 22 14.464 19.170 6.001 1.00 13.11 C ATOM 199 SG CYS A 22 13.768 17.718 6.846 1.00 11.16 S ATOM 200 H CYS A 22 11.909 19.826 5.829 1.00 0.00 H ATOM 201 N ASN A 23 12.480 17.852 3.545 1.00 12.29 N ATOM 202 CA ASN A 23 12.215 16.741 2.624 1.00 13.41 C ATOM 203 C ASN A 23 12.835 15.398 3.030 1.00 12.01 C ATOM 204 O ASN A 23 12.834 14.441 2.251 1.00 13.23 O ATOM 205 CB ASN A 23 12.658 17.119 1.209 1.00 18.13 C ATOM 206 CG ASN A 23 11.865 18.282 0.659 1.00 23.19 C ATOM 207 OD1 ASN A 23 10.636 18.307 0.749 1.00 26.25 O ATOM 208 ND2 ASN A 23 12.561 19.265 0.112 1.00 24.42 N ATOM 209 HD22 ASN A 23 13.598 19.201 0.058 1.00 0.00 H ATOM 210 HD21 ASN A 23 12.072 20.102 -0.264 1.00 0.00 H ATOM 211 H ASN A 23 11.676 18.259 4.063 1.00 0.00 H ATOM 212 N ARG A 24 13.352 15.329 4.251 1.00 9.40 N ATOM 213 CA ARG A 24 13.745 14.049 4.823 1.00 8.58 C ATOM 214 C ARG A 24 12.505 13.358 5.350 1.00 7.18 C ATOM 215 O ARG A 24 11.499 14.006 5.615 1.00 8.67 O ATOM 216 CB ARG A 24 14.789 14.227 5.926 1.00 9.45 C ATOM 217 CG ARG A 24 16.111 14.804 5.408 1.00 11.24 C ATOM 218 CD ARG A 24 17.151 14.915 6.503 1.00 12.91 C ATOM 219 NE ARG A 24 18.438 15.407 6.009 1.00 14.26 N ATOM 220 CZ ARG A 24 19.616 14.895 6.355 1.00 15.72 C ATOM 221 NH1 ARG A 24 19.677 13.864 7.190 1.00 16.26 N ATOM 222 NH2 ARG A 24 20.740 15.405 5.862 1.00 16.65 N ATOM 223 HE ARG A 24 18.431 16.208 5.345 1.00 0.00 H ATOM 224 HH12 ARG A 24 20.600 13.466 7.458 1.00 0.00 H ATOM 225 HH11 ARG A 24 18.802 13.455 7.575 1.00 0.00 H ATOM 226 HH22 ARG A 24 21.658 15.001 6.136 1.00 0.00 H ATOM 227 HH21 ARG A 24 20.701 16.208 5.202 1.00 0.00 H ATOM 228 H ARG A 24 13.478 16.200 4.806 1.00 0.00 H ATOM 229 N TRP A 25 12.581 12.038 5.481 1.00 6.68 N ATOM 230 CA TRP A 25 11.419 11.231 5.826 1.00 7.51 C ATOM 231 C TRP A 25 11.483 10.755 7.266 1.00 6.59 C ATOM 232 O TRP A 25 12.570 10.473 7.778 1.00 7.15 O ATOM 233 CB TRP A 25 11.324 10.014 4.912 1.00 7.39 C ATOM 234 CG TRP A 25 11.106 10.343 3.469 1.00 7.00 C ATOM 235 CD1 TRP A 25 12.041 10.783 2.578 1.00 10.05 C ATOM 236 CD2 TRP A 25 9.873 10.241 2.743 1.00 7.22 C ATOM 237 NE1 TRP A 25 11.466 10.966 1.341 1.00 11.02 N ATOM 238 CE2 TRP A 25 10.137 10.635 1.415 1.00 9.93 C ATOM 239 CE3 TRP A 25 8.575 9.838 3.085 1.00 9.96 C ATOM 240 CZ2 TRP A 25 9.148 10.653 0.433 1.00 11.55 C ATOM 241 CZ3 TRP A 25 7.590 9.864 2.103 1.00 11.12 C ATOM 242 CH2 TRP A 25 7.886 10.266 0.796 1.00 11.86 C ATOM 243 HE1 TRP A 25 11.959 11.301 0.489 1.00 0.00 H ATOM 244 H TRP A 25 13.497 11.568 5.333 1.00 0.00 H ATOM 245 N GLN A 26 10.316 10.638 7.900 1.00 6.07 N ATOM 246 CA GLN A 26 10.224 10.087 9.249 1.00 5.86 C ATOM 247 C GLN A 26 9.300 8.873 9.263 1.00 4.77 C ATOM 248 O GLN A 26 8.445 8.725 8.381 1.00 5.87 O ATOM 249 CB GLN A 26 9.695 11.137 10.238 1.00 5.74 C ATOM 250 CG GLN A 26 10.620 12.332 10.451 1.00 5.53 C ATOM 251 CD GLN A 26 10.677 13.275 9.267 1.00 5.43 C ATOM 252 OE1 GLN A 26 9.652 13.783 8.810 1.00 7.14 O ATOM 253 NE2 GLN A 26 11.887 13.527 8.772 1.00 6.22 N ATOM 254 HE22 GLN A 26 12.725 13.075 9.191 1.00 0.00 H ATOM 255 HE21 GLN A 26 11.995 14.176 7.967 1.00 0.00 H ATOM 256 H GLN A 26 9.447 10.948 7.420 1.00 0.00 H ATOM 257 N HIS A 27 9.458 8.002 10.257 1.00 4.69 N ATOM 258 CA HIS A 27 8.467 6.950 10.495 1.00 4.49 C ATOM 259 C HIS A 27 7.199 7.599 11.032 1.00 5.07 C ATOM 260 O HIS A 27 7.243 8.261 12.066 1.00 6.77 O ATOM 261 CB HIS A 27 8.951 5.922 11.513 1.00 4.55 C ATOM 262 CG HIS A 27 10.300 5.349 11.215 1.00 4.14 C ATOM 263 ND1 HIS A 27 11.383 5.534 12.044 1.00 5.57 N ATOM 264 CD2 HIS A 27 10.734 4.589 10.181 1.00 6.24 C ATOM 265 CE1 HIS A 27 12.428 4.896 11.539 1.00 5.49 C ATOM 266 NE2 HIS A 27 12.061 4.317 10.411 1.00 6.34 N ATOM 267 H HIS A 27 10.294 8.069 10.871 1.00 0.00 H ATOM 268 N ALA A 28 6.074 7.392 10.365 1.00 5.21 N ATOM 269 CA ALA A 28 4.827 7.994 10.830 1.00 5.21 C ATOM 270 C ALA A 28 4.516 7.574 12.269 1.00 5.89 C ATOM 271 O ALA A 28 4.092 8.398 13.081 1.00 6.50 O ATOM 272 CB ALA A 28 3.670 7.617 9.890 1.00 6.75 C ATOM 273 H ALA A 28 6.078 6.800 9.510 1.00 0.00 H ATOM 274 N ILE A 29 4.758 6.308 12.596 1.00 4.94 N ATOM 275 CA ILE A 29 4.397 5.821 13.926 1.00 5.88 C ATOM 276 C ILE A 29 5.214 6.508 15.033 1.00 5.46 C ATOM 277 O ILE A 29 4.736 6.692 16.152 1.00 6.25 O ATOM 278 CB ILE A 29 4.553 4.272 14.028 1.00 6.58 C ATOM 279 CG1 ILE A 29 3.833 3.751 15.267 1.00 9.29 C ATOM 280 CG2 ILE A 29 6.011 3.858 14.019 1.00 6.93 C ATOM 281 CD1 ILE A 29 2.340 3.937 15.204 1.00 13.71 C ATOM 282 H ILE A 29 5.202 5.667 11.908 1.00 0.00 H ATOM 283 N CYS A 30 6.441 6.909 14.723 1.00 5.58 N ATOM 284 CA CYS A 30 7.259 7.610 15.702 1.00 6.09 C ATOM 285 C CYS A 30 6.661 8.956 16.088 1.00 6.00 C ATOM 286 O CYS A 30 6.908 9.474 17.182 1.00 7.12 O ATOM 287 CB CYS A 30 8.668 7.802 15.156 1.00 6.70 C ATOM 288 SG CYS A 30 9.603 6.253 15.174 1.00 5.39 S ATOM 289 H CYS A 30 6.821 6.721 13.773 1.00 0.00 H ATOM 290 N TYR A 31 5.868 9.512 15.182 1.00 6.43 N ATOM 291 CA TYR A 31 5.218 10.794 15.407 1.00 7.46 C ATOM 292 C TYR A 31 3.748 10.618 15.802 1.00 6.82 C ATOM 293 O TYR A 31 2.989 11.588 15.831 1.00 8.76 O ATOM 294 CB TYR A 31 5.340 11.659 14.155 1.00 6.86 C ATOM 295 CG TYR A 31 6.684 12.348 14.021 1.00 6.72 C ATOM 296 CD1 TYR A 31 7.838 11.629 13.714 1.00 6.17 C ATOM 297 CD2 TYR A 31 6.794 13.721 14.189 1.00 7.32 C ATOM 298 CE1 TYR A 31 9.067 12.258 13.584 1.00 6.65 C ATOM 299 CE2 TYR A 31 8.022 14.367 14.065 1.00 7.56 C ATOM 300 CZ TYR A 31 9.149 13.634 13.757 1.00 7.49 C ATOM 301 OH TYR A 31 10.357 14.280 13.626 1.00 7.07 O ATOM 302 HH TYR A 31 11.061 13.620 13.405 1.00 0.00 H ATOM 303 H TYR A 31 5.706 9.016 14.282 1.00 0.00 H ATOM 304 N GLY A 32 3.357 9.381 16.111 1.00 6.26 N ATOM 305 CA GLY A 32 2.016 9.091 16.598 1.00 7.17 C ATOM 306 C GLY A 32 0.980 9.051 15.492 1.00 8.72 C ATOM 307 O GLY A 32 -0.223 9.070 15.750 1.00 9.73 O ATOM 308 H GLY A 32 4.032 8.598 16.000 1.00 0.00 H ATOM 309 N ILE A 33 1.454 9.009 14.252 1.00 6.98 N ATOM 310 CA ILE A 33 0.582 8.915 13.089 1.00 8.05 C ATOM 311 C ILE A 33 0.416 7.436 12.726 1.00 7.85 C ATOM 312 O ILE A 33 1.308 6.837 12.137 1.00 8.96 O ATOM 313 CB ILE A 33 1.158 9.728 11.910 1.00 6.95 C ATOM 314 CG1 ILE A 33 1.242 11.212 12.289 1.00 7.79 C ATOM 315 CG2 ILE A 33 0.340 9.524 10.638 1.00 6.55 C ATOM 316 CD1 ILE A 33 2.072 12.053 11.329 1.00 6.87 C ATOM 317 H ILE A 33 2.483 9.044 14.106 1.00 0.00 H ATOM 318 N LYS A 34 -0.715 6.843 13.111 1.00 6.56 N ATOM 319 CA LYS A 34 -0.905 5.391 13.026 1.00 8.54 C ATOM 320 C LYS A 34 -1.349 4.914 11.644 1.00 6.71 C ATOM 321 O LYS A 34 -1.097 3.766 11.262 1.00 9.98 O ATOM 322 CB LYS A 34 -1.922 4.925 14.074 1.00 10.01 C ATOM 323 CG LYS A 34 -1.513 5.218 15.512 1.00 10.09 C ATOM 324 CD LYS A 34 -2.462 4.559 16.511 1.00 10.59 C ATOM 325 CE LYS A 34 -3.886 5.076 16.372 1.00 11.24 C ATOM 326 NZ LYS A 34 -4.867 4.364 17.267 1.00 14.47 N ATOM 327 HZ1 LYS A 34 -4.876 3.351 17.033 1.00 0.00 H ATOM 328 HZ2 LYS A 34 -4.583 4.489 18.260 1.00 0.00 H ATOM 329 HZ3 LYS A 34 -5.817 4.763 17.124 1.00 0.00 H ATOM 330 H LYS A 34 -1.488 7.430 13.484 1.00 0.00 H ATOM 331 N ASP A 35 -2.009 5.790 10.899 1.00 7.42 N ATOM 332 CA ASP A 35 -2.431 5.477 9.541 1.00 7.42 C ATOM 333 C ASP A 35 -2.469 6.770 8.742 1.00 7.60 C ATOM 334 O ASP A 35 -2.224 7.847 9.288 1.00 7.71 O ATOM 335 CB ASP A 35 -3.792 4.745 9.522 1.00 8.46 C ATOM 336 CG ASP A 35 -4.897 5.497 10.251 1.00 9.85 C ATOM 337 OD1 ASP A 35 -4.912 6.741 10.208 1.00 9.21 O ATOM 338 OD2 ASP A 35 -5.774 4.830 10.854 1.00 9.37 O ATOM 339 H ASP A 35 -2.231 6.726 11.295 1.00 0.00 H ATOM 340 N ILE A 36 -2.764 6.669 7.451 1.00 8.54 N ATOM 341 CA ILE A 36 -2.695 7.834 6.573 1.00 11.67 C ATOM 342 C ILE A 36 -3.726 8.871 6.996 1.00 7.53 C ATOM 343 O ILE A 36 -3.504 10.079 6.874 1.00 9.23 O ATOM 344 CB ILE A 36 -2.899 7.430 5.095 1.00 17.83 C ATOM 345 CG1 ILE A 36 -1.715 6.582 4.622 1.00 21.57 C ATOM 346 CG2 ILE A 36 -3.035 8.655 4.205 1.00 20.98 C ATOM 347 CD1 ILE A 36 -1.896 5.990 3.240 1.00 25.15 C ATOM 348 H ILE A 36 -3.048 5.748 7.060 1.00 0.00 H ATOM 349 N GLY A 37 -4.843 8.397 7.536 1.00 7.85 N ATOM 350 CA GLY A 37 -5.887 9.290 7.999 1.00 7.98 C ATOM 351 C GLY A 37 -5.464 10.214 9.129 1.00 7.98 C ATOM 352 O GLY A 37 -6.044 11.286 9.317 1.00 8.34 O ATOM 353 H GLY A 37 -4.971 7.369 7.628 1.00 0.00 H ATOM 354 N MET A 38 -4.454 9.803 9.887 1.00 8.34 N ATOM 355 CA MET A 38 -3.939 10.622 10.983 1.00 8.63 C ATOM 356 C MET A 38 -2.877 11.607 10.514 1.00 9.11 C ATOM 357 O MET A 38 -2.346 12.371 11.311 1.00 11.76 O ATOM 358 CB MET A 38 -3.360 9.739 12.089 1.00 8.70 C ATOM 359 CG MET A 38 -4.403 8.913 12.810 1.00 9.28 C ATOM 360 SD MET A 38 -3.757 8.164 14.318 1.00 9.45 S ATOM 361 CE MET A 38 -3.577 9.602 15.379 1.00 10.47 C ATOM 362 H MET A 38 -4.020 8.877 9.697 1.00 0.00 H ATOM 363 N ALA A 39 -2.558 11.586 9.224 1.00 8.07 N ATOM 364 CA ALA A 39 -1.565 12.515 8.701 1.00 9.37 C ATOM 365 C ALA A 39 -2.232 13.827 8.304 1.00 10.97 C ATOM 366 O ALA A 39 -3.191 13.831 7.535 1.00 11.78 O ATOM 367 CB ALA A 39 -0.830 11.904 7.513 1.00 10.03 C ATOM 368 H ALA A 39 -3.018 10.905 8.587 1.00 0.00 H ATOM 369 N PRO A 40 -1.730 14.947 8.837 1.00 11.82 N ATOM 370 CA PRO A 40 -2.316 16.249 8.506 1.00 12.69 C ATOM 371 C PRO A 40 -1.920 16.724 7.115 1.00 12.79 C ATOM 372 O PRO A 40 -0.943 16.220 6.549 1.00 12.25 O ATOM 373 CB PRO A 40 -1.736 17.172 9.572 1.00 16.97 C ATOM 374 CG PRO A 40 -0.419 16.559 9.893 1.00 18.29 C ATOM 375 CD PRO A 40 -0.608 15.071 9.782 1.00 14.44 C ATOM 376 N ASP A 41 -2.677 17.679 6.582 1.00 12.84 N ATOM 377 CA ASP A 41 -2.352 18.330 5.316 1.00 13.95 C ATOM 378 C ASP A 41 -0.917 18.834 5.300 1.00 15.16 C ATOM 379 O ASP A 41 -0.154 18.537 4.384 1.00 16.64 O ATOM 380 CB ASP A 41 -3.291 19.510 5.065 1.00 16.10 C ATOM 381 CG ASP A 41 -4.641 19.091 4.519 1.00 19.26 C ATOM 382 OD1 ASP A 41 -4.928 17.876 4.452 1.00 19.63 O ATOM 383 OD2 ASP A 41 -5.430 19.992 4.163 1.00 21.96 O ATOM 384 H ASP A 41 -3.536 17.974 7.088 1.00 0.00 H ATOM 385 N ASP A 42 -0.566 19.599 6.329 1.00 14.55 N ATOM 386 CA ASP A 42 0.769 20.165 6.465 1.00 16.24 C ATOM 387 C ASP A 42 1.535 19.403 7.538 1.00 14.32 C ATOM 388 O ASP A 42 0.986 19.079 8.593 1.00 16.00 O ATOM 389 CB ASP A 42 0.692 21.655 6.815 1.00 19.65 C ATOM 390 CG ASP A 42 -0.143 22.453 5.819 1.00 25.68 C ATOM 391 OD1 ASP A 42 0.080 22.319 4.596 1.00 26.27 O ATOM 392 OD2 ASP A 42 -1.028 23.217 6.266 1.00 29.41 O ATOM 393 H ASP A 42 -1.272 19.801 7.065 1.00 0.00 H ATOM 394 N TYR A 43 2.797 19.098 7.265 1.00 11.95 N ATOM 395 CA TYR A 43 3.600 18.313 8.193 1.00 10.19 C ATOM 396 C TYR A 43 5.061 18.750 8.170 1.00 10.57 C ATOM 397 O TYR A 43 5.675 18.812 7.098 1.00 10.67 O ATOM 398 CB TYR A 43 3.497 16.812 7.864 1.00 9.81 C ATOM 399 CG TYR A 43 4.568 16.002 8.555 1.00 7.35 C ATOM 400 CD1 TYR A 43 4.416 15.593 9.874 1.00 9.90 C ATOM 401 CD2 TYR A 43 5.752 15.681 7.900 1.00 7.89 C ATOM 402 CE1 TYR A 43 5.411 14.879 10.521 1.00 9.38 C ATOM 403 CE2 TYR A 43 6.749 14.974 8.534 1.00 8.48 C ATOM 404 CZ TYR A 43 6.572 14.569 9.845 1.00 8.81 C ATOM 405 OH TYR A 43 7.561 13.866 10.490 1.00 9.28 O ATOM 406 HH TYR A 43 8.387 14.411 10.518 1.00 0.00 H ATOM 407 H TYR A 43 3.220 19.425 6.373 1.00 0.00 H ATOM 408 N LEU A 44 5.599 19.045 9.355 1.00 9.08 N ATOM 409 CA LEU A 44 7.024 19.333 9.541 1.00 8.71 C ATOM 410 C LEU A 44 7.625 18.361 10.549 1.00 8.30 C ATOM 411 O LEU A 44 6.986 18.030 11.552 1.00 9.75 O ATOM 412 CB LEU A 44 7.238 20.770 10.031 1.00 9.05 C ATOM 413 CG LEU A 44 6.794 21.902 9.105 1.00 13.51 C ATOM 414 CD1 LEU A 44 6.856 23.249 9.820 1.00 15.09 C ATOM 415 CD2 LEU A 44 7.657 21.929 7.856 1.00 15.46 C ATOM 416 H LEU A 44 4.976 19.072 10.188 1.00 0.00 H ATOM 417 N CYS A 45 8.858 17.930 10.300 1.00 7.32 N ATOM 418 CA CYS A 45 9.553 17.074 11.253 1.00 8.21 C ATOM 419 C CYS A 45 9.983 17.866 12.492 1.00 8.18 C ATOM 420 O CYS A 45 9.908 19.101 12.516 1.00 8.81 O ATOM 421 CB CYS A 45 10.765 16.407 10.603 1.00 8.66 C ATOM 422 SG CYS A 45 12.237 17.456 10.412 1.00 9.24 S ATOM 423 H CYS A 45 9.331 18.207 9.416 1.00 0.00 H ATOM 424 N ASN A 46 10.426 17.141 13.514 1.00 8.29 N ATOM 425 CA ASN A 46 10.836 17.728 14.789 1.00 7.83 C ATOM 426 C ASN A 46 12.086 18.597 14.702 1.00 8.75 C ATOM 427 O ASN A 46 12.287 19.485 15.532 1.00 8.94 O ATOM 428 CB ASN A 46 11.070 16.610 15.808 1.00 8.63 C ATOM 429 CG ASN A 46 11.151 17.125 17.238 1.00 9.08 C ATOM 430 OD1 ASN A 46 10.269 17.850 17.703 1.00 9.66 O ATOM 431 ND2 ASN A 46 12.217 16.764 17.937 1.00 7.78 N ATOM 432 HD22 ASN A 46 12.938 16.151 17.506 1.00 0.00 H ATOM 433 HD21 ASN A 46 12.333 17.094 18.916 1.00 0.00 H ATOM 434 H ASN A 46 10.484 16.109 13.402 1.00 0.00 H ATOM 435 N SER A 47 12.940 18.326 13.720 1.00 9.43 N ATOM 436 CA SER A 47 14.106 19.176 13.490 1.00 11.61 C ATOM 437 C SER A 47 13.709 20.527 12.915 1.00 13.15 C ATOM 438 O SER A 47 14.247 21.565 13.314 1.00 14.91 O ATOM 439 CB SER A 47 15.096 18.488 12.554 1.00 14.38 C ATOM 440 OG SER A 47 15.700 17.390 13.200 1.00 18.24 O ATOM 441 HG SER A 47 16.338 16.955 12.581 1.00 0.00 H ATOM 442 H SER A 47 12.777 17.500 13.109 1.00 0.00 H ATOM 443 N CYS A 48 12.772 20.512 11.972 1.00 12.98 N ATOM 444 CA CYS A 48 12.334 21.747 11.335 1.00 12.67 C ATOM 445 C CYS A 48 11.391 22.534 12.233 1.00 13.38 C ATOM 446 O CYS A 48 11.344 23.761 12.164 1.00 14.77 O ATOM 447 CB CYS A 48 11.669 21.453 9.992 1.00 11.20 C ATOM 448 SG CYS A 48 12.847 20.825 8.779 1.00 12.81 S ATOM 449 H CYS A 48 12.346 19.607 11.685 1.00 0.00 H ATOM 450 N ASP A 49 10.647 21.830 13.078 1.00 10.66 N ATOM 451 CA ASP A 49 9.743 22.492 14.008 1.00 10.88 C ATOM 452 C ASP A 49 9.614 21.667 15.279 1.00 9.97 C ATOM 453 O ASP A 49 8.822 20.735 15.334 1.00 10.23 O ATOM 454 CB ASP A 49 8.369 22.713 13.375 1.00 13.21 C ATOM 455 CG ASP A 49 7.423 23.470 14.290 1.00 14.14 C ATOM 456 OD1 ASP A 49 7.884 24.371 15.024 1.00 14.69 O ATOM 457 OD2 ASP A 49 6.216 23.165 14.283 1.00 14.90 O ATOM 458 H ASP A 49 10.711 20.792 13.076 1.00 0.00 H ATOM 459 N PRO A 50 10.409 22.004 16.300 1.00 9.00 N ATOM 460 CA PRO A 50 10.345 21.270 17.564 1.00 10.46 C ATOM 461 C PRO A 50 8.917 21.191 18.075 1.00 10.23 C ATOM 462 O PRO A 50 8.182 22.189 18.063 1.00 10.15 O ATOM 463 CB PRO A 50 11.239 22.096 18.492 1.00 10.98 C ATOM 464 CG PRO A 50 12.255 22.678 17.568 1.00 11.63 C ATOM 465 CD PRO A 50 11.504 22.992 16.293 1.00 10.21 C ATOM 466 N ARG A 51 8.522 19.990 18.475 1.00 9.30 N ATOM 467 CA ARG A 51 7.171 19.715 18.927 1.00 10.76 C ATOM 468 C ARG A 51 7.257 18.835 20.156 1.00 8.48 C ATOM 469 O ARG A 51 8.292 18.227 20.411 1.00 8.42 O ATOM 470 CB ARG A 51 6.356 19.006 17.835 1.00 11.28 C ATOM 471 CG ARG A 51 6.885 17.619 17.482 1.00 12.37 C ATOM 472 CD ARG A 51 5.853 16.780 16.730 1.00 13.68 C ATOM 473 NE ARG A 51 5.725 17.194 15.330 1.00 11.87 N ATOM 474 CZ ARG A 51 4.774 16.755 14.510 1.00 12.52 C ATOM 475 NH1 ARG A 51 4.730 17.167 13.250 1.00 13.49 N ATOM 476 NH2 ARG A 51 3.868 15.892 14.951 1.00 12.71 N ATOM 477 HE ARG A 51 6.419 17.872 14.955 1.00 0.00 H ATOM 478 HH12 ARG A 51 3.983 16.819 12.615 1.00 0.00 H ATOM 479 HH11 ARG A 51 5.442 17.838 12.897 1.00 0.00 H ATOM 480 HH22 ARG A 51 3.124 15.547 14.312 1.00 0.00 H ATOM 481 HH21 ARG A 51 3.902 15.560 15.936 1.00 0.00 H ATOM 482 H ARG A 51 9.211 19.211 18.464 1.00 0.00 H ATOM 483 N GLU A 52 6.166 18.754 20.904 1.00 8.87 N ATOM 484 CA GLU A 52 6.037 17.750 21.948 1.00 10.57 C ATOM 485 C GLU A 52 5.862 16.386 21.290 1.00 8.72 C ATOM 486 O GLU A 52 4.880 16.155 20.587 1.00 10.07 O ATOM 487 CB GLU A 52 4.852 18.062 22.853 1.00 13.30 C ATOM 488 CG GLU A 52 4.641 17.042 23.950 1.00 18.72 C ATOM 489 CD GLU A 52 3.492 17.421 24.863 1.00 25.07 C ATOM 490 OE1 GLU A 52 2.322 17.313 24.431 1.00 28.41 O ATOM 491 OE2 GLU A 52 3.762 17.838 26.006 1.00 27.79 O ATOM 492 H GLU A 52 5.386 19.422 20.741 1.00 0.00 H ATOM 493 N VAL A 53 6.830 15.497 21.493 1.00 6.85 N ATOM 494 CA VAL A 53 6.766 14.165 20.907 1.00 7.82 C ATOM 495 C VAL A 53 7.594 13.207 21.760 1.00 7.77 C ATOM 496 O VAL A 53 8.647 13.579 22.281 1.00 7.97 O ATOM 497 CB VAL A 53 7.239 14.173 19.424 1.00 7.82 C ATOM 498 CG1 VAL A 53 8.719 14.556 19.291 1.00 8.82 C ATOM 499 CG2 VAL A 53 6.939 12.825 18.764 1.00 9.67 C ATOM 500 H VAL A 53 7.647 15.758 22.081 1.00 0.00 H ATOM 501 N ASP A 54 7.092 11.986 21.933 1.00 8.82 N ATOM 502 CA ASP A 54 7.697 11.023 22.849 1.00 8.30 C ATOM 503 C ASP A 54 8.853 10.300 22.169 1.00 6.66 C ATOM 504 O ASP A 54 8.659 9.274 21.527 1.00 8.52 O ATOM 505 CB ASP A 54 6.649 10.024 23.336 1.00 10.47 C ATOM 506 CG ASP A 54 7.131 9.177 24.511 1.00 13.59 C ATOM 507 OD1 ASP A 54 8.354 8.958 24.663 1.00 14.50 O ATOM 508 OD2 ASP A 54 6.266 8.712 25.283 1.00 16.99 O ATOM 509 H ASP A 54 6.243 11.710 21.399 1.00 0.00 H ATOM 510 N ILE A 55 10.055 10.846 22.320 1.00 7.05 N ATOM 511 CA ILE A 55 11.228 10.311 21.640 1.00 6.20 C ATOM 512 C ILE A 55 11.590 8.919 22.155 1.00 5.79 C ATOM 513 O ILE A 55 11.930 8.028 21.370 1.00 7.24 O ATOM 514 CB ILE A 55 12.415 11.275 21.786 1.00 7.55 C ATOM 515 CG1 ILE A 55 12.126 12.545 20.976 1.00 8.28 C ATOM 516 CG2 ILE A 55 13.710 10.619 21.333 1.00 9.23 C ATOM 517 CD1 ILE A 55 13.194 13.606 21.063 1.00 9.91 C ATOM 518 H ILE A 55 10.161 11.675 22.938 1.00 0.00 H ATOM 519 N ASN A 56 11.481 8.703 23.462 1.00 6.50 N ATOM 520 CA ASN A 56 11.791 7.381 24.008 1.00 7.77 C ATOM 521 C ASN A 56 10.839 6.295 23.506 1.00 6.42 C ATOM 522 O ASN A 56 11.258 5.166 23.253 1.00 8.51 O ATOM 523 CB ASN A 56 11.787 7.433 25.536 1.00 9.36 C ATOM 524 CG ASN A 56 12.911 8.286 26.074 1.00 12.99 C ATOM 525 OD1 ASN A 56 14.024 8.244 25.555 1.00 17.14 O ATOM 526 ND2 ASN A 56 12.625 9.085 27.091 1.00 14.45 N ATOM 527 HD22 ASN A 56 11.668 9.086 27.498 1.00 0.00 H ATOM 528 HD21 ASN A 56 13.357 9.711 27.482 1.00 0.00 H ATOM 529 H ASN A 56 11.177 9.471 24.094 1.00 0.00 H ATOM 530 N LEU A 57 9.570 6.640 23.340 1.00 6.17 N ATOM 531 CA LEU A 57 8.607 5.680 22.816 1.00 5.93 C ATOM 532 C LEU A 57 8.927 5.323 21.367 1.00 6.52 C ATOM 533 O LEU A 57 8.842 4.156 20.966 1.00 6.52 O ATOM 534 CB LEU A 57 7.192 6.232 22.924 1.00 8.26 C ATOM 535 CG LEU A 57 6.062 5.399 22.317 1.00 8.80 C ATOM 536 CD1 LEU A 57 5.977 4.032 22.993 1.00 10.36 C ATOM 537 CD2 LEU A 57 4.746 6.148 22.447 1.00 8.60 C ATOM 538 H LEU A 57 9.260 7.602 23.585 1.00 0.00 H ATOM 539 N ALA A 58 9.298 6.333 20.591 1.00 5.51 N ATOM 540 CA ALA A 58 9.671 6.132 19.201 1.00 4.69 C ATOM 541 C ALA A 58 10.837 5.161 19.101 1.00 4.69 C ATOM 542 O ALA A 58 10.799 4.205 18.321 1.00 7.72 O ATOM 543 CB ALA A 58 10.021 7.469 18.546 1.00 5.89 C ATOM 544 H ALA A 58 9.323 7.294 20.988 1.00 0.00 H ATOM 545 N ARG A 59 11.874 5.398 19.896 1.00 6.08 N ATOM 546 CA ARG A 59 13.030 4.501 19.889 1.00 6.91 C ATOM 547 C ARG A 59 12.624 3.086 20.304 1.00 7.50 C ATOM 548 O ARG A 59 13.085 2.094 19.714 1.00 7.64 O ATOM 549 CB ARG A 59 14.141 5.031 20.809 1.00 7.38 C ATOM 550 CG ARG A 59 15.469 4.329 20.582 1.00 9.38 C ATOM 551 CD ARG A 59 16.612 4.956 21.371 1.00 10.73 C ATOM 552 NE ARG A 59 16.487 4.732 22.811 1.00 13.82 N ATOM 553 CZ ARG A 59 16.901 3.631 23.432 1.00 15.74 C ATOM 554 NH1 ARG A 59 16.759 3.509 24.746 1.00 16.20 N ATOM 555 NH2 ARG A 59 17.447 2.645 22.733 1.00 15.23 N ATOM 556 HE ARG A 59 16.047 5.480 23.385 1.00 0.00 H ATOM 557 HH12 ARG A 59 17.085 2.646 25.226 1.00 0.00 H ATOM 558 HH11 ARG A 59 16.322 4.277 25.295 1.00 0.00 H ATOM 559 HH22 ARG A 59 17.772 1.783 23.216 1.00 0.00 H ATOM 560 HH21 ARG A 59 17.551 2.734 21.702 1.00 0.00 H ATOM 561 H ARG A 59 11.864 6.225 20.527 1.00 0.00 H ATOM 562 N LYS A 60 11.756 2.989 21.307 1.00 6.29 N ATOM 563 CA LYS A 60 11.310 1.688 21.795 1.00 6.71 C ATOM 564 C LYS A 60 10.613 0.894 20.699 1.00 6.65 C ATOM 565 O LYS A 60 10.900 -0.286 20.501 1.00 8.20 O ATOM 566 CB LYS A 60 10.376 1.861 22.995 1.00 7.42 C ATOM 567 CG LYS A 60 9.783 0.554 23.526 1.00 10.19 C ATOM 568 CD LYS A 60 8.684 0.831 24.534 1.00 13.59 C ATOM 569 CE LYS A 60 8.296 -0.423 25.290 1.00 18.89 C ATOM 570 NZ LYS A 60 9.388 -0.887 26.198 1.00 21.56 N ATOM 571 HZ1 LYS A 60 10.239 -1.094 25.637 1.00 0.00 H ATOM 572 HZ2 LYS A 60 9.601 -0.141 26.891 1.00 0.00 H ATOM 573 HZ3 LYS A 60 9.081 -1.747 26.696 1.00 0.00 H ATOM 574 H LYS A 60 11.389 3.855 21.751 1.00 0.00 H ATOM 575 N ILE A 61 9.697 1.543 19.987 1.00 5.15 N ATOM 576 CA ILE A 61 8.934 0.880 18.936 1.00 6.18 C ATOM 577 C ILE A 61 9.827 0.418 17.790 1.00 6.05 C ATOM 578 O ILE A 61 9.716 -0.724 17.321 1.00 5.13 O ATOM 579 CB ILE A 61 7.826 1.816 18.389 1.00 8.02 C ATOM 580 CG1 ILE A 61 6.775 2.063 19.478 1.00 9.59 C ATOM 581 CG2 ILE A 61 7.204 1.249 17.092 1.00 11.42 C ATOM 582 CD1 ILE A 61 5.776 3.133 19.118 1.00 14.37 C ATOM 583 H ILE A 61 9.520 2.549 20.184 1.00 0.00 H ATOM 584 N GLN A 62 10.716 1.292 17.335 1.00 5.92 N ATOM 585 CA GLN A 62 11.574 0.941 16.212 1.00 4.59 C ATOM 586 C GLN A 62 12.599 -0.114 16.603 1.00 5.29 C ATOM 587 O GLN A 62 12.862 -1.038 15.830 1.00 5.98 O ATOM 588 CB GLN A 62 12.264 2.187 15.647 1.00 5.92 C ATOM 589 CG GLN A 62 11.288 3.194 15.041 1.00 5.84 C ATOM 590 CD GLN A 62 10.486 2.631 13.873 1.00 5.39 C ATOM 591 OE1 GLN A 62 10.893 1.667 13.222 1.00 7.19 O ATOM 592 NE2 GLN A 62 9.332 3.227 13.614 1.00 5.69 N ATOM 593 HE22 GLN A 62 9.025 4.038 14.188 1.00 0.00 H ATOM 594 HE21 GLN A 62 8.732 2.884 12.837 1.00 0.00 H ATOM 595 H GLN A 62 10.800 2.228 17.781 1.00 0.00 H ATOM 596 N GLN A 63 13.143 -0.005 17.813 1.00 5.37 N ATOM 597 CA GLN A 63 14.138 -0.975 18.246 1.00 4.46 C ATOM 598 C GLN A 63 13.491 -2.355 18.390 1.00 5.66 C ATOM 599 O GLN A 63 14.112 -3.370 18.080 1.00 7.09 O ATOM 600 CB GLN A 63 14.809 -0.549 19.560 1.00 5.83 C ATOM 601 CG GLN A 63 15.962 -1.460 19.980 1.00 5.36 C ATOM 602 CD GLN A 63 17.115 -1.404 19.006 1.00 5.70 C ATOM 603 OE1 GLN A 63 17.395 -2.368 18.286 1.00 10.89 O ATOM 604 NE2 GLN A 63 17.800 -0.283 18.983 1.00 5.36 N ATOM 605 HE22 GLN A 63 17.530 0.504 19.606 1.00 0.00 H ATOM 606 HE21 GLN A 63 18.612 -0.183 18.341 1.00 0.00 H ATOM 607 H GLN A 63 12.858 0.770 18.446 1.00 0.00 H ATOM 608 N GLU A 64 12.247 -2.396 18.858 1.00 6.18 N ATOM 609 CA GLU A 64 11.518 -3.657 18.935 1.00 6.60 C ATOM 610 C GLU A 64 11.297 -4.265 17.541 1.00 7.04 C ATOM 611 O GLU A 64 11.486 -5.468 17.348 1.00 8.05 O ATOM 612 CB GLU A 64 10.183 -3.450 19.650 1.00 7.08 C ATOM 613 CG GLU A 64 9.234 -4.638 19.568 1.00 7.89 C ATOM 614 CD GLU A 64 9.576 -5.766 20.522 1.00 9.45 C ATOM 615 OE1 GLU A 64 10.355 -5.562 21.488 1.00 10.41 O ATOM 616 OE2 GLU A 64 9.042 -6.868 20.305 1.00 12.36 O ATOM 617 H GLU A 64 11.788 -1.518 19.173 1.00 0.00 H ATOM 618 N ARG A 65 10.897 -3.447 16.570 1.00 6.98 N ATOM 619 CA ARG A 65 10.739 -3.947 15.197 1.00 6.33 C ATOM 620 C ARG A 65 12.026 -4.603 14.697 1.00 6.74 C ATOM 621 O ARG A 65 12.020 -5.699 14.137 1.00 8.86 O ATOM 622 CB ARG A 65 10.333 -2.804 14.254 1.00 7.12 C ATOM 623 CG ARG A 65 10.424 -3.164 12.777 1.00 10.63 C ATOM 624 CD ARG A 65 10.083 -1.993 11.868 1.00 8.75 C ATOM 625 NE ARG A 65 10.974 -0.859 12.073 1.00 8.57 N ATOM 626 CZ ARG A 65 12.181 -0.740 11.528 1.00 9.02 C ATOM 627 NH1 ARG A 65 12.655 -1.693 10.730 1.00 9.16 N ATOM 628 NH2 ARG A 65 12.916 0.338 11.781 1.00 9.26 N ATOM 629 HE ARG A 65 10.643 -0.089 12.689 1.00 0.00 H ATOM 630 HH12 ARG A 65 13.600 -1.594 10.307 1.00 0.00 H ATOM 631 HH11 ARG A 65 12.081 -2.537 10.530 1.00 0.00 H ATOM 632 HH22 ARG A 65 13.861 0.435 11.357 1.00 0.00 H ATOM 633 HH21 ARG A 65 12.547 1.085 12.403 1.00 0.00 H ATOM 634 H ARG A 65 10.695 -2.449 16.784 1.00 0.00 H ATOM 635 N ILE A 66 13.142 -3.931 14.926 1.00 6.84 N ATOM 636 CA ILE A 66 14.432 -4.430 14.492 1.00 7.95 C ATOM 637 C ILE A 66 14.802 -5.696 15.252 1.00 7.80 C ATOM 638 O ILE A 66 15.284 -6.662 14.659 1.00 9.11 O ATOM 639 CB ILE A 66 15.509 -3.347 14.677 1.00 8.41 C ATOM 640 CG1 ILE A 66 15.227 -2.180 13.726 1.00 10.96 C ATOM 641 CG2 ILE A 66 16.909 -3.912 14.447 1.00 9.76 C ATOM 642 CD1 ILE A 66 16.026 -0.946 14.030 1.00 13.61 C ATOM 643 H ILE A 66 13.093 -3.022 15.430 1.00 0.00 H ATOM 644 N ASN A 67 14.545 -5.708 16.554 1.00 7.95 N ATOM 645 CA ASN A 67 14.931 -6.847 17.382 1.00 7.15 C ATOM 646 C ASN A 67 14.152 -8.131 17.082 1.00 8.30 C ATOM 647 O ASN A 67 14.619 -9.224 17.417 1.00 8.56 O ATOM 648 CB ASN A 67 14.766 -6.518 18.863 1.00 7.86 C ATOM 649 CG ASN A 67 15.849 -5.589 19.396 1.00 6.89 C ATOM 650 OD1 ASN A 67 16.911 -5.412 18.783 1.00 7.72 O ATOM 651 ND2 ASN A 67 15.582 -4.991 20.550 1.00 7.75 N ATOM 652 HD22 ASN A 67 14.677 -5.169 21.031 1.00 0.00 H ATOM 653 HD21 ASN A 67 16.278 -4.345 20.974 1.00 0.00 H ATOM 654 H ASN A 67 14.063 -4.896 16.990 1.00 0.00 H ATOM 655 N VAL A 68 12.969 -8.017 16.484 1.00 8.79 N ATOM 656 CA VAL A 68 12.201 -9.232 16.185 1.00 9.75 C ATOM 657 C VAL A 68 12.166 -9.624 14.712 1.00 15.51 C ATOM 658 O VAL A 68 11.538 -10.618 14.358 1.00 16.04 O ATOM 659 CB VAL A 68 10.731 -9.129 16.664 1.00 11.93 C ATOM 660 CG1 VAL A 68 10.676 -8.887 18.157 1.00 12.89 C ATOM 661 CG2 VAL A 68 9.975 -8.042 15.897 1.00 9.96 C ATOM 662 H VAL A 68 12.594 -7.080 16.232 1.00 0.00 H ATOM 663 N LYS A 69 12.831 -8.868 13.848 1.00 19.61 N ATOM 664 CA LYS A 69 12.791 -9.204 12.426 1.00 25.00 C ATOM 665 C LYS A 69 13.667 -10.416 12.115 1.00 26.09 C ATOM 666 O LYS A 69 14.337 -10.954 12.997 1.00 25.90 O ATOM 667 CB LYS A 69 13.221 -8.017 11.568 1.00 29.64 C ATOM 668 CG LYS A 69 13.412 -8.384 10.103 1.00 33.74 C ATOM 669 CD LYS A 69 13.572 -7.150 9.232 1.00 37.80 C ATOM 670 CE LYS A 69 13.872 -7.531 7.789 1.00 40.13 C ATOM 671 NZ LYS A 69 14.749 -6.536 7.118 1.00 41.13 N ATOM 672 HZ1 LYS A 69 14.281 -5.607 7.118 1.00 0.00 H ATOM 673 HZ2 LYS A 69 15.652 -6.470 7.630 1.00 0.00 H ATOM 674 HZ3 LYS A 69 14.926 -6.837 6.138 1.00 0.00 H ATOM 675 H LYS A 69 13.375 -8.045 14.179 1.00 0.00 H TER 676 LYS A 69 HETATM 677 ZN ZN A 1 12.256 18.637 8.392 1.00 10.45 ZN HETATM 678 ZN ZN A 2 11.401 6.682 13.795 1.00 6.17 ZN HETATM 679 NA NA A 3 18.054 10.362 13.168 1.00 13.52 NA HETATM 680 NA NA A 4 5.562 4.097 10.678 1.00 14.47 NA HETATM 681 O HOH 5 3.543 13.692 16.633 1.00 37.91 O HETATM 682 O HOH 6 18.715 8.686 20.083 1.00 22.17 O HETATM 683 O HOH 7 8.661 20.731 0.291 1.00 45.38 O HETATM 684 O HOH 8 14.721 15.270 14.134 1.00 27.54 O HETATM 685 O HOH 9 10.326 10.227 25.663 1.00 14.56 O HETATM 686 O HOH 10 4.834 16.202 3.118 1.00 20.84 O HETATM 687 O HOH 11 2.086 14.005 14.985 1.00 30.22 O HETATM 688 O HOH 12 8.927 2.257 1.268 1.00 29.60 O HETATM 689 O HOH 13 -2.206 12.886 13.875 1.00 23.01 O HETATM 690 O HOH 14 7.206 19.076 14.094 1.00 10.44 O HETATM 691 O HOH 15 8.610 -9.229 21.387 1.00 11.59 O HETATM 692 O HOH 16 3.392 14.206 19.578 1.00 31.08 O HETATM 693 O HOH 17 -5.221 3.875 13.266 1.00 7.02 O HETATM 694 O HOH 18 2.835 17.656 19.794 1.00 31.95 O HETATM 695 O HOH 19 12.826 13.574 12.909 1.00 6.44 O HETATM 696 O HOH 20 16.867 -3.110 9.812 1.00 27.20 O HETATM 697 O HOH 21 10.160 -6.982 23.760 1.00 11.27 O HETATM 698 O HOH 22 13.100 4.037 24.868 1.00 11.11 O HETATM 699 O HOH 23 14.115 -1.975 6.988 1.00 19.64 O HETATM 700 O HOH 24 6.550 8.688 19.743 1.00 10.09 O HETATM 701 O HOH 25 -1.450 2.177 9.100 1.00 15.36 O HETATM 702 O HOH 26 9.004 -11.201 13.588 1.00 33.39 O HETATM 703 O HOH 27 14.661 5.746 0.669 1.00 36.11 O HETATM 704 O HOH 28 5.045 20.773 13.759 1.00 14.72 O HETATM 705 O HOH 29 17.460 18.606 14.872 1.00 30.81 O HETATM 706 O HOH 30 -6.222 2.262 10.056 1.00 7.94 O HETATM 707 O HOH 31 7.550 -2.349 16.993 1.00 7.92 O HETATM 708 O HOH 32 -4.315 1.740 16.760 1.00 19.18 O HETATM 709 O HOH 33 10.107 -2.583 6.918 1.00 22.36 O HETATM 710 O HOH 34 15.801 -13.134 13.743 1.00 37.70 O HETATM 711 O HOH 35 7.113 -6.877 18.371 1.00 11.69 O HETATM 712 O HOH 36 7.878 3.811 4.027 1.00 7.60 O HETATM 713 O HOH 37 -1.208 7.971 18.053 1.00 31.99 O HETATM 714 O HOH 38 3.600 9.079 24.762 1.00 27.58 O HETATM 715 O HOH 39 5.773 23.097 17.121 1.00 12.73 O HETATM 716 O HOH 40 16.152 -9.496 14.451 1.00 35.91 O HETATM 717 O HOH 41 15.875 12.102 18.589 1.00 7.89 O HETATM 718 O HOH 42 15.963 8.357 20.004 1.00 23.96 O HETATM 719 O HOH 43 6.658 26.798 15.404 1.00 29.70 O HETATM 720 O HOH 44 18.191 2.247 19.994 1.00 6.33 O HETATM 721 O HOH 45 9.898 -6.683 12.683 1.00 11.64 O HETATM 722 O HOH 46 12.921 -4.578 21.719 1.00 5.86 O HETATM 723 O HOH 47 -3.992 12.167 5.122 1.00 23.81 O HETATM 724 O HOH 48 4.417 24.656 12.792 1.00 35.98 O HETATM 725 O HOH 49 4.984 6.526 18.908 1.00 16.89 O HETATM 726 O HOH 50 17.365 12.377 16.356 1.00 12.27 O HETATM 727 O HOH 51 20.543 12.015 17.787 1.00 19.42 O HETATM 728 O HOH 52 15.686 7.367 23.255 1.00 23.26 O HETATM 729 O HOH 53 0.404 12.640 15.697 1.00 34.02 O HETATM 730 O HOH 54 12.504 -1.871 22.163 1.00 5.74 O HETATM 731 O HOH 55 17.848 1.315 11.874 1.00 10.69 O HETATM 732 O HOH 56 18.422 4.621 18.545 1.00 6.39 O HETATM 733 O HOH 57 1.433 18.771 11.357 1.00 20.37 O HETATM 734 O HOH 58 4.597 -0.012 8.829 1.00 16.89 O HETATM 735 O HOH 59 6.768 0.357 12.330 1.00 15.10 O HETATM 736 O HOH 60 15.128 5.426 26.018 1.00 13.93 O HETATM 737 O HOH 61 -0.010 1.794 12.967 1.00 22.45 O HETATM 738 O HOH 62 -3.788 4.415 19.878 1.00 22.13 O HETATM 739 O HOH 63 2.081 18.858 2.670 1.00 20.18 O HETATM 740 O HOH 64 16.485 -6.823 12.097 1.00 29.33 O HETATM 741 O HOH 65 5.568 19.794 0.834 1.00 35.42 O HETATM 742 O HOH 66 14.919 12.767 1.256 1.00 24.04 O HETATM 743 O HOH 67 3.826 20.030 11.387 1.00 12.22 O HETATM 744 O HOH 68 15.772 1.084 4.728 1.00 22.42 O HETATM 745 O HOH 69 -7.733 17.377 4.014 1.00 30.25 O HETATM 746 O HOH 70 4.634 10.950 20.809 1.00 17.74 O HETATM 747 O HOH 71 9.835 25.119 2.765 1.00 31.47 O HETATM 748 O HOH 72 11.641 -2.160 24.888 1.00 11.78 O HETATM 749 O HOH 73 6.233 10.250 27.749 1.00 39.59 O HETATM 750 O HOH 74 -5.107 18.280 8.100 1.00 15.27 O HETATM 751 O HOH 75 3.740 20.120 19.984 1.00 13.91 O HETATM 752 O HOH 76 8.390 7.113 26.947 1.00 17.78 O HETATM 753 O HOH 77 16.514 9.155 26.828 1.00 35.53 O HETATM 754 O HOH 78 9.782 -3.761 25.687 1.00 26.21 O HETATM 755 O HOH 79 8.863 -3.513 22.991 1.00 17.37 O HETATM 756 O HOH 80 11.158 21.860 0.000 1.00 28.51 O HETATM 757 O HOH 81 -2.191 20.843 8.459 1.00 22.24 O HETATM 758 O HOH 82 -8.226 20.224 5.112 1.00 40.77 O HETATM 759 O HOH 83 4.382 22.860 6.051 1.00 44.81 O HETATM 760 O HOH 84 11.534 -4.118 9.434 1.00 27.74 O HETATM 761 O HOH 85 18.197 7.137 4.925 1.00 14.26 O HETATM 762 O HOH 86 12.831 12.131 -1.042 1.00 26.47 O HETATM 763 O HOH 87 12.821 24.965 9.868 1.00 40.24 O HETATM 764 O HOH 88 -0.954 11.609 17.157 1.00 33.42 O HETATM 765 O HOH 89 5.659 6.126 26.671 1.00 36.01 O HETATM 766 O HOH 90 -5.189 13.858 10.628 1.00 15.96 O HETATM 767 O HOH 91 17.103 16.423 10.702 1.00 18.84 O HETATM 768 O HOH 92 1.971 15.807 12.585 1.00 15.75 O HETATM 769 O HOH 93 14.695 15.867 16.429 1.00 12.14 O HETATM 770 O HOH 94 -6.353 5.793 6.998 1.00 8.09 O HETATM 771 O HOH 95 10.106 26.151 13.796 1.00 35.14 O HETATM 772 O HOH 96 14.587 15.203 9.955 1.00 15.07 O HETATM 773 O HOH 97 1.177 16.892 21.554 1.00 34.83 O HETATM 774 O HOH 98 21.824 7.748 18.656 1.00 28.84 O HETATM 775 O HOH 99 17.906 15.003 13.628 1.00 37.14 O HETATM 776 O HOH 100 9.277 25.995 10.888 1.00 39.48 O HETATM 777 O HOH 101 7.362 14.775 25.108 1.00 14.66 O HETATM 778 O HOH 102 19.725 5.644 23.061 1.00 25.62 O HETATM 779 O HOH 103 5.148 13.414 24.340 1.00 22.81 O HETATM 780 O HOH 104 6.443 19.928 26.342 1.00 10.01 O HETATM 781 O HOH 105 3.067 13.818 22.339 1.00 35.86 O HETATM 782 O HOH 106 15.428 13.591 14.554 1.00 26.37 O HETATM 783 O HOH 107 16.826 4.464 4.403 1.00 32.22 O HETATM 784 O HOH 108 12.093 6.256 29.020 1.00 47.47 O HETATM 785 O HOH 109 8.882 4.550 26.018 1.00 14.39 O HETATM 786 O HOH 110 1.424 18.302 15.552 1.00 33.35 O HETATM 787 O HOH 111 14.780 24.852 9.255 1.00 42.99 O HETATM 788 O HOH 112 19.226 7.069 2.354 1.00 31.77 O HETATM 789 O HOH 113 17.390 22.009 11.703 1.00 38.42 O HETATM 790 O HOH 114 19.787 16.266 9.827 1.00 21.92 O HETATM 791 O HOH 115 18.312 6.778 25.174 1.00 31.91 O HETATM 792 O HOH 116 20.712 2.247 21.129 1.00 14.34 O HETATM 793 O HOH 117 8.459 25.397 6.554 1.00 29.97 O HETATM 794 O HOH 118 15.825 20.721 9.918 1.00 25.89 O HETATM 795 O HOH 119 20.991 3.240 23.655 1.00 17.46 O HETATM 796 O HOH 120 4.095 1.821 10.931 1.00 14.95 O HETATM 797 O HOH 121 -7.693 18.665 6.898 1.00 22.18 O HETATM 798 O HOH 122 7.540 -1.516 21.736 1.00 16.82 O HETATM 799 O HOH 123 9.893 24.775 8.790 1.00 35.77 O HETATM 800 O HOH 124 11.335 3.425 26.673 1.00 20.56 O HETATM 801 O HOH 125 6.399 -8.320 22.709 1.00 31.87 O HETATM 802 O HOH 126 -2.443 0.364 12.585 1.00 21.98 O HETATM 803 O HOH 127 3.890 21.724 22.084 1.00 18.68 O HETATM 804 O HOH 128 19.468 12.781 13.090 1.00 12.08 O HETATM 805 O HOH 129 7.275 -5.005 16.372 1.00 13.44 O HETATM 806 O HOH 130 3.146 22.223 9.658 1.00 29.25 O HETATM 807 O HOH 131 16.546 22.182 5.379 1.00 40.29 O HETATM 808 O HOH 132 21.179 13.231 15.162 1.00 16.05 O HETATM 809 O HOH 133 4.238 12.190 26.212 1.00 42.87 O HETATM 810 O HOH 134 2.866 5.656 19.691 1.00 31.59 O HETATM 811 O HOH 135 -0.611 19.679 12.367 1.00 35.90 O HETATM 812 O HOH 136 -5.158 3.805 5.589 1.00 17.10 O HETATM 813 O HOH 137 4.015 -2.489 9.790 1.00 29.40 O HETATM 814 O HOH 138 19.599 6.302 20.439 1.00 18.23 O HETATM 815 O HOH 139 -3.882 0.808 10.262 1.00 17.10 O HETATM 816 O HOH 140 0.649 11.772 19.359 1.00 30.89 O HETATM 817 O HOH 141 2.023 19.769 29.386 1.00 42.81 O HETATM 818 O HOH 142 5.234 -4.947 19.953 1.00 25.07 O HETATM 819 O HOH 143 2.853 20.419 15.311 1.00 21.51 O HETATM 820 O HOH 144 20.841 9.928 21.822 1.00 37.04 O HETATM 821 O HOH 145 23.006 11.543 18.625 1.00 32.28 O HETATM 822 O HOH 146 6.299 -1.283 14.646 1.00 17.51 O HETATM 823 O HOH 147 6.065 -4.739 22.710 1.00 35.82 O HETATM 824 O HOH 148 7.652 -5.800 13.798 1.00 13.87 O HETATM 825 O HOH 149 5.589 21.624 24.240 1.00 11.29 O HETATM 826 O HOH 150 2.022 0.672 11.937 1.00 31.10 O HETATM 827 O HOH 151 9.961 -5.893 10.183 1.00 20.62 O HETATM 828 O HOH 152 3.004 9.843 22.433 1.00 30.80 O HETATM 829 O HOH 153 6.090 -2.358 19.392 1.00 15.04 O HETATM 830 O HOH 154 0.292 5.411 18.343 1.00 46.54 O HETATM 831 O HOH 155 10.492 -7.770 7.989 1.00 37.30 O HETATM 832 O HOH 156 16.345 18.323 8.801 1.00 18.21 O HETATM 833 O HOH 157 19.823 -6.296 14.867 1.00 26.43 O HETATM 834 O HOH 158 -4.591 1.291 13.817 1.00 12.34 O HETATM 835 O HOH 159 3.459 21.633 17.715 1.00 14.81 O HETATM 836 O HOH 160 3.554 23.788 7.838 1.00 36.00 O HETATM 837 O HOH 161 6.772 2.983 26.755 1.00 31.24 O HETATM 838 O HOH 162 -1.901 0.685 17.273 1.00 47.36 O HETATM 839 O HOH 163 7.593 -6.983 25.052 1.00 33.23 O HETATM 840 O HOH 164 -1.839 5.399 20.747 1.00 43.58 O HETATM 841 O HOH 165 -6.462 1.796 7.268 1.00 19.51 O HETATM 842 O HOH 166 8.443 -11.595 19.951 1.00 32.53 O HETATM 843 O HOH 167 6.259 -9.160 17.155 1.00 32.41 O HETATM 844 O HOH 168 5.247 1.420 25.502 1.00 24.81 O HETATM 845 O HOH 169 20.644 -3.759 14.982 1.00 42.47 O HETATM 846 O HOH 170 19.316 -2.563 11.624 1.00 29.06 O HETATM 847 O HOH 171 6.694 -3.398 12.709 1.00 19.27 O HETATM 848 O HOH 172 -0.110 1.598 15.692 1.00 31.18 O HETATM 849 O HOH 173 19.483 -0.640 13.500 1.00 10.23 O HETATM 850 O HOH 174 5.495 0.182 22.976 1.00 23.97 O HETATM 851 O HOH 175 0.511 2.810 17.827 1.00 36.18 O HETATM 852 O HOH 176 1.750 7.963 21.607 1.00 33.84 O HETATM 853 O HOH 177 3.745 -0.949 18.769 1.00 28.12 O HETATM 854 O HOH 178 21.084 15.832 15.821 1.00 34.43 O HETATM 855 O HOH 179 1.490 23.063 18.579 1.00 40.00 O HETATM 856 O HOH 180 3.335 0.876 21.167 1.00 35.18 O HETATM 857 O HOH 181 2.238 -1.406 13.119 1.00 35.84 O HETATM 858 O HOH 182 5.702 -7.930 13.782 1.00 48.01 O HETATM 859 O HOH 183 -4.549 -1.640 9.993 1.00 38.18 O HETATM 860 O HOH 184 2.420 2.978 21.504 1.00 28.58 O HETATM 861 O HOH 185 4.487 -4.764 15.931 1.00 24.48 O HETATM 862 O HOH 186 -1.297 13.367 4.267 1.00 36.57 O HETATM 863 O HOH 187 6.830 2.374 2.016 1.00 28.49 O HETATM 864 O HOH 188 5.260 -2.746 5.356 1.00 26.96 O HETATM 865 O HOH 189 -0.537 -11.129 -2.055 1.00 18.82 O HETATM 866 O HOH 190 8.809 -0.802 2.681 1.00 27.43 O HETATM 867 O HOH 191 -2.640 3.848 6.464 1.00 9.83 O HETATM 868 O HOH 192 4.930 -9.863 1.735 1.00 34.99 O HETATM 869 O HOH 193 0.889 6.305 1.194 1.00 13.59 O HETATM 870 O HOH 194 1.154 -4.633 5.460 1.00 28.70 O HETATM 871 O HOH 195 2.486 0.064 7.133 1.00 25.33 O HETATM 872 O HOH 196 0.733 -1.587 5.572 1.00 30.95 O HETATM 873 O HOH 197 -2.114 -11.266 3.817 1.00 43.75 O HETATM 874 O HOH 198 8.206 -2.597 4.978 1.00 35.57 O HETATM 875 O HOH 199 -0.293 0.524 1.380 1.00 29.03 O HETATM 876 O HOH 200 11.130 10.732 -3.081 1.00 32.18 O HETATM 877 O HOH 201 -5.563 -3.765 -3.097 1.00 39.73 O HETATM 878 O HOH 202 1.562 16.977 0.288 1.00 36.74 O HETATM 879 O HOH 203 -3.229 1.062 7.039 1.00 30.76 O HETATM 880 O HOH 204 0.404 -0.071 9.664 1.00 15.14 O HETATM 881 O HOH 205 -0.734 -0.795 3.841 1.00 29.34 O HETATM 882 N ALA A 206 -0.200 15.343 3.881 1.00 0.24 N HETATM 883 CA ALA A 206 1.245 15.310 3.674 1.00 0.06 C HETATM 884 C ALA A 206 1.596 14.271 2.622 1.00 0.23 C HETATM 885 O ALA A 206 0.726 13.558 2.145 1.00 -0.39 O HETATM 886 N ALA A 206 2.876 14.191 2.270 1.00 -0.26 N HETATM 887 CA ALA A 206 3.369 13.158 1.362 1.00 0.13 C HETATM 888 C ALA A 206 3.787 11.913 2.138 1.00 0.20 C HETATM 889 O ALA A 206 4.584 11.998 3.072 1.00 -0.39 O HETATM 890 N ALA A 206 3.256 10.758 1.745 1.00 -0.26 N HETATM 891 CA ALA A 206 3.537 9.511 2.458 1.00 0.16 C HETATM 892 C ALA A 206 3.979 8.363 1.552 1.00 0.21 C HETATM 893 O ALA A 206 3.718 8.364 0.347 1.00 -0.39 O HETATM 894 N ALA A 206 4.658 7.390 2.153 1.00 -0.26 N HETATM 895 CA ALA A 206 4.969 6.116 1.517 1.00 0.13 C HETATM 896 CB ALA A 206 6.478 5.930 1.355 1.00 -0.01 C HETATM 897 CG ALA A 206 7.099 6.563 0.140 1.00 -0.04 C HETATM 898 CD ALA A 206 8.563 6.147 0.021 1.00 -0.01 C HETATM 899 CE ALA A 206 9.380 6.668 1.195 1.00 -0.03 C HETATM 900 NZ ALA A 206 10.834 6.351 1.052 1.00 0.23 N HETATM 901 CH1 ALA A 206 11.546 7.130 2.076 1.00 -0.04 C HETATM 902 H39 ALA A 206 12.625 6.927 2.007 1.00 0.08 H HETATM 903 H40 ALA A 206 11.182 6.844 3.074 1.00 0.08 H HETATM 904 H41 ALA A 206 11.364 8.203 1.913 1.00 0.08 H HETATM 905 CH2 ALA A 206 10.988 4.946 1.442 1.00 -0.04 C HETATM 906 H42 ALA A 206 10.474 4.304 0.711 1.00 0.08 H HETATM 907 H43 ALA A 206 10.549 4.792 2.438 1.00 0.08 H HETATM 908 H44 ALA A 206 12.057 4.688 1.469 1.00 0.08 H HETATM 909 H38 ALA A 206 11.176 6.534 0.122 1.00 0.20 H HETATM 910 H36 ALA A 206 9.006 6.206 2.121 1.00 0.08 H HETATM 911 H37 ALA A 206 9.259 7.760 1.255 1.00 0.08 H HETATM 912 H34 ALA A 206 8.977 6.554 -0.913 1.00 0.03 H HETATM 913 H35 ALA A 206 8.624 5.049 0.001 1.00 0.03 H HETATM 914 H32 ALA A 206 7.038 7.658 0.229 1.00 0.03 H HETATM 915 H33 ALA A 206 6.554 6.237 -0.758 1.00 0.03 H HETATM 916 H30 ALA A 206 6.680 4.850 1.311 1.00 0.03 H HETATM 917 H31 ALA A 206 6.966 6.358 2.243 1.00 0.03 H HETATM 918 C ALA A 206 4.480 5.028 2.450 1.00 0.20 C HETATM 919 O ALA A 206 4.879 4.982 3.606 1.00 -0.39 O HETATM 920 N ALA A 206 3.719 4.068 1.942 1.00 -0.26 N HETATM 921 CA ALA A 206 3.290 2.957 2.777 1.00 0.13 C HETATM 922 C ALA A 206 3.350 1.659 2.003 1.00 0.20 C HETATM 923 O ALA A 206 2.784 1.543 0.910 1.00 -0.39 O HETATM 924 N ALA A 206 4.043 0.684 2.578 1.00 -0.26 N HETATM 925 CA ALA A 206 4.211 -0.605 1.925 1.00 0.16 C HETATM 926 C ALA A 206 3.293 -1.642 2.546 1.00 0.21 C HETATM 927 O ALA A 206 3.321 -1.881 3.755 1.00 -0.39 O HETATM 928 N ALA A 206 2.460 -2.233 1.701 1.00 -0.26 N HETATM 929 CA ALA A 206 1.549 -3.285 2.110 1.00 0.13 C HETATM 930 C ALA A 206 2.140 -4.644 1.781 1.00 0.20 C HETATM 931 O ALA A 206 2.622 -4.865 0.673 1.00 -0.39 O HETATM 932 N ALA A 206 2.104 -5.553 2.746 1.00 -0.26 N HETATM 933 CA ALA A 206 2.606 -6.904 2.546 1.00 0.13 C HETATM 934 C ALA A 206 1.474 -7.911 2.678 1.00 0.20 C HETATM 935 O ALA A 206 0.877 -8.055 3.743 1.00 -0.39 O HETATM 936 N ALA A 206 1.180 -8.603 1.586 1.00 -0.26 N HETATM 937 CA ALA A 206 0.073 -9.551 1.548 1.00 0.13 C HETATM 938 C ALA A 206 0.510 -10.899 0.980 1.00 0.20 C HETATM 939 O ALA A 206 1.213 -10.946 -0.028 1.00 -0.39 O HETATM 940 N ALA A 206 0.099 -11.988 1.626 1.00 -0.26 N HETATM 941 CA ALA A 206 0.335 -13.329 1.089 1.00 0.15 C HETATM 942 C ALA A 206 -0.985 -13.918 0.590 1.00 0.21 C HETATM 943 O ALA A 206 -1.911 -14.126 1.377 1.00 -0.39 O HETATM 944 N ALA A 206 -1.042 -14.198 -0.716 1.00 -0.27 N HETATM 945 CA ALA A 206 -2.304 -14.374 -1.454 1.00 0.12 C HETATM 946 C ALA A 206 -3.301 -13.278 -1.083 1.00 0.06 C HETATM 947 O ALA A 206 -2.936 -12.102 -1.007 1.00 -0.57 O HETATM 948 OXT ALA A 206 -4.481 -13.558 -0.856 1.00 -0.57 O HETATM 949 CB ALA A 206 -2.955 -15.757 -1.216 1.00 0.09 C HETATM 950 OG1 ALA A 206 -3.193 -15.953 0.183 1.00 -0.39 O HETATM 951 H99 ALA A 206 -2.368 -15.911 0.652 1.00 0.21 H HETATM 952 CG2 ALA A 206 -2.083 -16.872 -1.735 1.00 -0.04 C HETATM 953 H100 ALA A 206 -2.575 -17.838 -1.550 1.00 0.03 H HETATM 954 H101 ALA A 206 -1.112 -16.849 -1.218 1.00 0.03 H HETATM 955 H102 ALA A 206 -1.926 -16.742 -2.816 1.00 0.03 H HETATM 956 H98 ALA A 206 -3.917 -15.786 -1.749 1.00 0.06 H HETATM 957 H97 ALA A 206 -2.077 -14.287 -2.527 1.00 0.08 H HETATM 958 H96 ALA A 206 -0.182 -14.293 -1.218 1.00 0.19 H HETATM 959 CB ALA A 206 0.994 -14.232 2.143 1.00 0.08 C HETATM 960 OG ALA A 206 0.145 -14.419 3.261 1.00 -0.39 O HETATM 961 H95 ALA A 206 -0.665 -14.825 2.977 1.00 0.21 H HETATM 962 H93 ALA A 206 1.932 -13.766 2.479 1.00 0.06 H HETATM 963 H94 ALA A 206 1.212 -15.211 1.691 1.00 0.06 H HETATM 964 H92 ALA A 206 1.022 -13.246 0.234 1.00 0.08 H HETATM 965 H91 ALA A 206 -0.382 -11.888 2.497 1.00 0.19 H HETATM 966 CB ALA A 206 -1.080 -8.991 0.715 1.00 -0.01 C HETATM 967 CG ALA A 206 -1.614 -7.649 1.187 1.00 -0.04 C HETATM 968 CD ALA A 206 -2.676 -7.128 0.234 1.00 -0.01 C HETATM 969 CE ALA A 206 -2.996 -5.668 0.498 1.00 -0.04 C HETATM 970 NZ ALA A 206 -3.911 -5.111 -0.538 1.00 0.22 N HETATM 971 H88 ALA A 206 -4.102 -4.143 -0.332 1.00 0.20 H HETATM 972 H89 ALA A 206 -4.775 -5.631 -0.538 1.00 0.20 H HETATM 973 H90 ALA A 206 -3.476 -5.182 -1.444 1.00 0.20 H HETATM 974 H86 ALA A 206 -2.059 -5.091 0.495 1.00 0.08 H HETATM 975 H87 ALA A 206 -3.477 -5.580 1.483 1.00 0.08 H HETATM 976 H84 ALA A 206 -3.592 -7.723 0.361 1.00 0.03 H HETATM 977 H85 ALA A 206 -2.311 -7.232 -0.798 1.00 0.03 H HETATM 978 H82 ALA A 206 -0.785 -6.927 1.234 1.00 0.03 H HETATM 979 H83 ALA A 206 -2.054 -7.768 2.188 1.00 0.03 H HETATM 980 H80 ALA A 206 -1.906 -9.717 0.743 1.00 0.03 H HETATM 981 H81 ALA A 206 -0.729 -8.874 -0.321 1.00 0.03 H HETATM 982 H79 ALA A 206 -0.282 -9.707 2.577 1.00 0.08 H HETATM 983 H78 ALA A 206 1.734 -8.471 0.764 1.00 0.19 H HETATM 984 CB ALA A 206 3.713 -7.215 3.547 1.00 -0.01 C HETATM 985 CG ALA A 206 4.932 -6.325 3.394 1.00 -0.02 C HETATM 986 CD ALA A 206 5.921 -6.517 4.529 1.00 0.06 C HETATM 987 NE ALA A 206 7.110 -5.694 4.329 1.00 -0.27 N HETATM 988 CZ ALA A 206 8.201 -6.106 3.692 1.00 0.29 C HETATM 989 NH1 ALA A 206 8.262 -7.338 3.202 1.00 -0.28 N HETATM 990 H74 ALA A 206 9.109 -7.655 2.709 1.00 0.26 H HETATM 991 H75 ALA A 206 7.462 -7.977 3.315 1.00 0.26 H HETATM 992 NH2 ALA A 206 9.234 -5.288 3.551 1.00 -0.28 N HETATM 993 H76 ALA A 206 9.189 -4.332 3.930 1.00 0.26 H HETATM 994 H77 ALA A 206 10.082 -5.609 3.062 1.00 0.26 H HETATM 995 H73 ALA A 206 7.103 -4.735 4.705 1.00 0.26 H HETATM 996 H71 ALA A 206 6.219 -7.575 4.572 1.00 0.07 H HETATM 997 H72 ALA A 206 5.441 -6.232 5.477 1.00 0.07 H HETATM 998 H69 ALA A 206 4.606 -5.275 3.381 1.00 0.03 H HETATM 999 H70 ALA A 206 5.431 -6.566 2.444 1.00 0.03 H HETATM 1000 H67 ALA A 206 4.025 -8.261 3.408 1.00 0.03 H HETATM 1001 H68 ALA A 206 3.311 -7.084 4.563 1.00 0.03 H HETATM 1002 H66 ALA A 206 3.023 -6.976 1.530 1.00 0.08 H HETATM 1003 H65 ALA A 206 1.721 -5.303 3.635 1.00 0.19 H HETATM 1004 CB ALA A 206 0.205 -3.116 1.426 1.00 -0.02 C HETATM 1005 H62 ALA A 206 -0.473 -3.921 1.746 1.00 0.03 H HETATM 1006 H63 ALA A 206 0.340 -3.163 0.335 1.00 0.03 H HETATM 1007 H64 ALA A 206 -0.226 -2.142 1.700 1.00 0.03 H HETATM 1008 H61 ALA A 206 1.401 -3.219 3.198 1.00 0.08 H HETATM 1009 H60 ALA A 206 2.460 -1.942 0.744 1.00 0.19 H HETATM 1010 CB ALA A 206 5.662 -1.092 2.003 1.00 0.09 C HETATM 1011 OG1 ALA A 206 6.520 -0.125 1.383 1.00 -0.39 O HETATM 1012 H56 ALA A 206 6.438 0.706 1.836 1.00 0.21 H HETATM 1013 CG2 ALA A 206 5.810 -2.431 1.287 1.00 -0.03 C HETATM 1014 H57 ALA A 206 6.855 -2.768 1.351 1.00 0.03 H HETATM 1015 H58 ALA A 206 5.526 -2.315 0.231 1.00 0.03 H HETATM 1016 H59 ALA A 206 5.155 -3.176 1.763 1.00 0.03 H HETATM 1017 H55 ALA A 206 5.948 -1.212 3.058 1.00 0.06 H HETATM 1018 H54 ALA A 206 3.941 -0.489 0.865 1.00 0.08 H HETATM 1019 H53 ALA A 206 4.457 0.838 3.475 1.00 0.19 H HETATM 1020 CB ALA A 206 1.883 3.179 3.329 1.00 0.00 C HETATM 1021 CG ALA A 206 1.524 2.145 4.401 1.00 0.04 C HETATM 1022 CD ALA A 206 0.330 2.552 5.255 1.00 0.17 C HETATM 1023 OE1 ALA A 206 -0.533 3.314 4.818 1.00 -0.40 O HETATM 1024 NE2 ALA A 206 0.291 2.059 6.490 1.00 -0.30 N HETATM 1025 H51 ALA A 206 -0.469 2.291 7.097 1.00 0.18 H HETATM 1026 H52 ALA A 206 1.022 1.456 6.811 1.00 0.18 H HETATM 1027 H49 ALA A 206 2.394 2.009 5.060 1.00 0.05 H HETATM 1028 H50 ALA A 206 1.288 1.193 3.903 1.00 0.05 H HETATM 1029 H47 ALA A 206 1.160 3.102 2.503 1.00 0.03 H HETATM 1030 H48 ALA A 206 1.828 4.185 3.772 1.00 0.03 H HETATM 1031 H46 ALA A 206 3.983 2.884 3.628 1.00 0.08 H HETATM 1032 H45 ALA A 206 3.439 4.108 0.983 1.00 0.19 H HETATM 1033 H29 ALA A 206 4.472 6.049 0.538 1.00 0.08 H HETATM 1034 H28 ALA A 206 4.972 7.540 3.091 1.00 0.19 H HETATM 1035 CB ALA A 206 2.294 9.031 3.261 1.00 0.09 C HETATM 1036 OG1 ALA A 206 1.195 8.809 2.366 1.00 -0.39 O HETATM 1037 H24 ALA A 206 1.435 8.145 1.730 1.00 0.21 H HETATM 1038 CG2 ALA A 206 1.886 10.060 4.306 1.00 -0.03 C HETATM 1039 H25 ALA A 206 1.007 9.694 4.857 1.00 0.03 H HETATM 1040 H26 ALA A 206 1.638 11.009 3.809 1.00 0.03 H HETATM 1041 H27 ALA A 206 2.718 10.220 5.008 1.00 0.03 H HETATM 1042 H23 ALA A 206 2.543 8.087 3.768 1.00 0.06 H HETATM 1043 H22 ALA A 206 4.353 9.716 3.167 1.00 0.08 H HETATM 1044 H21 ALA A 206 2.653 10.742 0.947 1.00 0.19 H HETATM 1045 CB ALA A 206 4.548 13.685 0.550 1.00 -0.01 C HETATM 1046 CG ALA A 206 4.216 14.891 -0.310 1.00 -0.02 C HETATM 1047 CD ALA A 206 5.479 15.649 -0.687 1.00 0.06 C HETATM 1048 NE ALA A 206 6.126 16.251 0.476 1.00 -0.27 N HETATM 1049 CZ ALA A 206 7.302 16.869 0.441 1.00 0.29 C HETATM 1050 NH1 ALA A 206 7.971 16.961 -0.700 1.00 -0.28 N HETATM 1051 H17 ALA A 206 8.882 17.440 -0.726 1.00 0.26 H HETATM 1052 H18 ALA A 206 7.579 16.553 -1.561 1.00 0.26 H HETATM 1053 NH2 ALA A 206 7.816 17.385 1.551 1.00 -0.28 N HETATM 1054 H19 ALA A 206 7.299 17.315 2.439 1.00 0.26 H HETATM 1055 H20 ALA A 206 8.732 17.855 1.524 1.00 0.26 H HETATM 1056 H16 ALA A 206 5.639 16.193 1.382 1.00 0.26 H HETATM 1057 H14 ALA A 206 5.216 16.446 -1.398 1.00 0.07 H HETATM 1058 H15 ALA A 206 6.183 14.951 -1.163 1.00 0.07 H HETATM 1059 H12 ALA A 206 3.547 15.561 0.251 1.00 0.03 H HETATM 1060 H13 ALA A 206 3.711 14.552 -1.227 1.00 0.03 H HETATM 1061 H10 ALA A 206 4.903 12.878 -0.108 1.00 0.03 H HETATM 1062 H11 ALA A 206 5.350 13.968 1.248 1.00 0.03 H HETATM 1063 H9 ALA A 206 2.559 12.885 0.670 1.00 0.08 H HETATM 1064 H8 ALA A 206 3.522 14.860 2.639 1.00 0.19 H HETATM 1065 CB ALA A 206 1.965 14.996 4.983 1.00 -0.00 C HETATM 1066 H5 ALA A 206 3.051 14.975 4.808 1.00 0.03 H HETATM 1067 H6 ALA A 206 1.635 14.016 5.357 1.00 0.03 H HETATM 1068 H7 ALA A 206 1.728 15.771 5.727 1.00 0.03 H HETATM 1069 H4 ALA A 206 1.573 16.298 3.319 1.00 0.11 H HETATM 1070 H1 ALA A 206 -0.424 16.034 4.580 1.00 0.20 H HETATM 1071 H2 ALA A 206 -0.516 14.437 4.191 1.00 0.20 H HETATM 1072 H3 ALA A 206 -0.658 15.580 3.015 1.00 0.20 H CONECT 1 2 6 7 8 CONECT 6 1 CONECT 7 1 CONECT 8 1 CONECT 46 45 678 CONECT 62 61 678 CONECT 70 69 679 CONECT 118 116 680 CONECT 172 171 677 CONECT 199 198 677 CONECT 263 262 265 678 CONECT 288 287 678 CONECT 422 421 677 CONECT 448 447 677 CONECT 677 172 199 422 448 CONECT 678 46 62 263 288 CONECT 679 70 CONECT 680 118 CONECT 882 883 1070 1071 1072 CONECT 883 882 884 1065 1069 CONECT 884 883 885 886 CONECT 885 884 CONECT 886 884 887 1064 CONECT 887 886 888 1045 1063 CONECT 888 887 889 890 CONECT 889 888 CONECT 890 888 891 1044 CONECT 891 890 892 1035 1043 CONECT 892 891 893 894 CONECT 893 892 CONECT 894 892 895 1034 CONECT 895 894 896 918 1033 CONECT 896 895 897 916 917 CONECT 897 896 898 914 915 CONECT 898 897 899 912 913 CONECT 899 898 900 910 911 CONECT 900 899 901 905 909 CONECT 901 900 902 903 904 CONECT 902 901 CONECT 903 901 CONECT 904 901 CONECT 905 900 906 907 908 CONECT 906 905 CONECT 907 905 CONECT 908 905 CONECT 909 900 CONECT 910 899 CONECT 911 899 CONECT 912 898 CONECT 913 898 CONECT 914 897 CONECT 915 897 CONECT 916 896 CONECT 917 896 CONECT 918 895 919 920 CONECT 919 918 CONECT 920 918 921 1032 CONECT 921 920 922 1020 1031 CONECT 922 921 923 924 CONECT 923 922 CONECT 924 922 925 1019 CONECT 925 924 926 1010 1018 CONECT 926 925 927 928 CONECT 927 926 CONECT 928 926 929 1009 CONECT 929 928 930 1004 1008 CONECT 930 929 931 932 CONECT 931 930 CONECT 932 930 933 1003 CONECT 933 932 934 984 1002 CONECT 934 933 935 936 CONECT 935 934 CONECT 936 934 937 983 CONECT 937 936 938 966 982 CONECT 938 937 939 940 CONECT 939 938 CONECT 940 938 941 965 CONECT 941 940 942 959 964 CONECT 942 941 943 944 CONECT 943 942 CONECT 944 942 945 958 CONECT 945 944 946 949 957 CONECT 946 945 947 948 CONECT 947 946 CONECT 948 946 CONECT 949 945 950 952 956 CONECT 950 949 951 CONECT 951 950 CONECT 952 949 953 954 955 CONECT 953 952 CONECT 954 952 CONECT 955 952 CONECT 956 949 CONECT 957 945 CONECT 958 944 CONECT 959 941 960 962 963 CONECT 960 959 961 CONECT 961 960 CONECT 962 959 CONECT 963 959 CONECT 964 941 CONECT 965 940 CONECT 966 937 967 980 981 CONECT 967 966 968 978 979 CONECT 968 967 969 976 977 CONECT 969 968 970 974 975 CONECT 970 969 971 972 973 CONECT 971 970 CONECT 972 970 CONECT 973 970 CONECT 974 969 CONECT 975 969 CONECT 976 968 CONECT 977 968 CONECT 978 967 CONECT 979 967 CONECT 980 966 CONECT 981 966 CONECT 982 937 CONECT 983 936 CONECT 984 933 985 1000 1001 CONECT 985 984 986 998 999 CONECT 986 985 987 996 997 CONECT 987 986 988 995 CONECT 988 987 989 992 CONECT 989 988 990 991 CONECT 990 989 CONECT 991 989 CONECT 992 988 993 994 CONECT 993 992 CONECT 994 992 CONECT 995 987 CONECT 996 986 CONECT 997 986 CONECT 998 985 CONECT 999 985 CONECT 1000 984 CONECT 1001 984 CONECT 1002 933 CONECT 1003 932 CONECT 1004 929 1005 1006 1007 CONECT 1005 1004 CONECT 1006 1004 CONECT 1007 1004 CONECT 1008 929 CONECT 1009 928 CONECT 1010 925 1011 1013 1017 CONECT 1011 1010 1012 CONECT 1012 1011 CONECT 1013 1010 1014 1015 1016 CONECT 1014 1013 CONECT 1015 1013 CONECT 1016 1013 CONECT 1017 1010 CONECT 1018 925 CONECT 1019 924 CONECT 1020 921 1021 1029 1030 CONECT 1021 1020 1022 1027 1028 CONECT 1022 1021 1023 1024 CONECT 1023 1022 CONECT 1024 1022 1025 1026 CONECT 1025 1024 CONECT 1026 1024 CONECT 1027 1021 CONECT 1028 1021 CONECT 1029 1020 CONECT 1030 1020 CONECT 1031 921 CONECT 1032 920 CONECT 1033 895 CONECT 1034 894 CONECT 1035 891 1036 1038 1042 CONECT 1036 1035 1037 CONECT 1037 1036 CONECT 1038 1035 1039 1040 1041 CONECT 1039 1038 CONECT 1040 1038 CONECT 1041 1038 CONECT 1042 1035 CONECT 1043 891 CONECT 1044 890 CONECT 1045 887 1046 1061 1062 CONECT 1046 1045 1047 1059 1060 CONECT 1047 1046 1048 1057 1058 CONECT 1048 1047 1049 1056 CONECT 1049 1048 1050 1053 CONECT 1050 1049 1051 1052 CONECT 1051 1050 CONECT 1052 1050 CONECT 1053 1049 1054 1055 CONECT 1054 1053 CONECT 1055 1053 CONECT 1056 1048 CONECT 1057 1047 CONECT 1058 1047 CONECT 1059 1046 CONECT 1060 1046 CONECT 1061 1045 CONECT 1062 1045 CONECT 1063 887 CONECT 1064 886 CONECT 1065 883 1066 1067 1068 CONECT 1066 1065 CONECT 1067 1065 CONECT 1068 1065 CONECT 1069 883 CONECT 1070 882 CONECT 1071 882 CONECT 1072 882 MASTER 0 0 0 0 0 0 0 0 1071 1 209 6 END
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PDBbind
11-mer
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PDBbind
11-mer
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PDBbind
11-mer
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PDBbind
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PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
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PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
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PDBbind
11-mer
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PDBbind
11-mer
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PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
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PDBbind
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PDBbind
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PDBbind
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PDBbind
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PDBbind
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RCSB PDB
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Entry Information
PDB ID
5tdr
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
SET domain-containing protein 3
Ligand Name
11-mer
EC.Number
E.C.-.-.-.-
Resolution
1.42(Å)
Affinity (Kd/Ki/IC50)
Kd=29uM
Release Year
2016
Protein/NA Sequence
Check fasta file
Primary Reference
(2017) J.Mol.Biol. Vol. 429: pp. 2066-2074
Ligand Properties
Formula
C
5
2
H
1
0
3
N
2
0
O
1
7
Molecular Weight
1280.500
Exact Mass
1279.780
No. of atoms
192
No. of bonds
191
Polar Surface Area
644.05
LOGP Value
-6.39 (
Computed with XLOGP3
)
-9.62 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 18
No. of Hydrogen Bond Acceptors: 17
No. of Rotatable Bonds: 58
No. of Nitrogen and Oxygen Atoms: 37
No. of Rings: 0
Canonical SMILES
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC[NH+]=C(N)N)CCCC[NH+](C)C)CCC(=O)N)C)CCC[NH+]=C(N)N
InChI String
InChI=1S/C52H98N20O17/c1-25(54)40(78)63-33(17-13-22-61-52(58)59)45(83)70-38(28(4)75)49(87)67-31(15-9-11-23-72(6)7)42(80)66-34(18-19-36(55)77)46(84)69-37(27(3)74)48(86)62-26(2)41(79)64-32(16-12-21-60-51(56)57)43(81)65-30(14-8-10-20-53)44(82)68-35(24-73)47(85)71-39(29(5)76)50(88)89/h25-35,37-39,73-76H,8-24,53-54H2,1-7H3,(H2,55,77)(H,62,86)(H,63,78)(H,64,79)(H,65,81)(H,66,80)(H,67,87)(H,68,82)(H,69,84)(H,70,83)(H,71,85)(H,88,89)(H4,56,57,60)(H4,58,59,61)/p+5/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,37-,38-,39-/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):
P36124
P68431
Entrez Gene ID
NCBI Entrez Gene ID:
853900
8350
8351
8352
8353
8354
8355
8356
8357
8358
8968
ASD
Information of known allosteric effects of PDB entries
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