Browse entries in the PDBbind-CN Database
HEADER 5TDW_COMPLEX COMPND 5TDW_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 69 GLY ILE ILE THR CYS ILE CYS ASP LEU ASN ASP ASP ASP SEQRES 2 A 69 GLY PHE THR ILE GLN CYS ASP HIS CYS ASN ARG TRP GLN SEQRES 3 A 69 HIS ALA ILE CYS TYR GLY ILE LYS ASP ILE GLY MET ALA SEQRES 4 A 69 PRO ASP ASP TYR LEU CYS ASN SER CYS ASP PRO ARG GLU SEQRES 5 A 69 VAL ASP ILE ASN LEU ALA ARG LYS ILE GLN GLN GLU ARG SEQRES 6 A 69 ILE ASN VAL LYS HET ZN A 1 1 HET ZN A 2 1 HET NA A 3 1 HET ALA A 278 194 ATOM 1 N GLY A 1 15.228 10.557 84.276 1.00 22.58 N ATOM 2 CA GLY A 1 14.838 9.375 85.029 1.00 16.65 C ATOM 3 C GLY A 1 15.677 9.105 86.270 1.00 17.27 C ATOM 4 O GLY A 1 16.126 7.977 86.474 1.00 21.05 O ATOM 5 HN3 GLY A 1 16.213 10.454 83.957 1.00 0.00 H ATOM 6 HN2 GLY A 1 15.145 11.397 84.884 1.00 0.00 H ATOM 7 HN1 GLY A 1 14.604 10.662 83.451 1.00 0.00 H ATOM 8 N ILE A 2 15.874 10.124 87.108 1.00 9.25 N ATOM 9 CA ILE A 2 16.606 9.968 88.365 1.00 6.94 C ATOM 10 C ILE A 2 15.637 9.887 89.532 1.00 7.82 C ATOM 11 O ILE A 2 14.779 10.753 89.681 1.00 6.99 O ATOM 12 CB ILE A 2 17.569 11.141 88.626 1.00 9.01 C ATOM 13 CG1 ILE A 2 18.504 11.340 87.427 1.00 22.81 C ATOM 14 CG2 ILE A 2 18.341 10.912 89.920 1.00 13.23 C ATOM 15 CD1 ILE A 2 19.442 10.184 87.170 1.00 27.00 C ATOM 16 H ILE A 2 15.495 11.060 86.860 1.00 0.00 H ATOM 17 N ILE A 3 15.782 8.866 90.365 1.00 5.99 N ATOM 18 CA ILE A 3 15.007 8.794 91.598 1.00 4.49 C ATOM 19 C ILE A 3 15.823 9.388 92.734 1.00 8.44 C ATOM 20 O ILE A 3 16.940 8.944 92.993 1.00 5.06 O ATOM 21 CB ILE A 3 14.612 7.331 91.935 1.00 6.58 C ATOM 22 CG1 ILE A 3 13.696 6.789 90.840 1.00 8.55 C ATOM 23 CG2 ILE A 3 13.938 7.252 93.320 1.00 11.06 C ATOM 24 CD1 ILE A 3 13.436 5.294 90.943 1.00 11.04 C ATOM 25 H ILE A 3 16.456 8.108 90.136 1.00 0.00 H ATOM 26 N THR A 4 15.265 10.406 93.388 1.00 7.00 N ATOM 27 CA THR A 4 15.865 11.012 94.569 1.00 3.51 C ATOM 28 C THR A 4 14.764 11.190 95.590 1.00 5.75 C ATOM 29 O THR A 4 13.932 12.085 95.467 1.00 8.21 O ATOM 30 CB THR A 4 16.520 12.353 94.252 1.00 7.77 C ATOM 31 OG1 THR A 4 17.505 12.135 93.238 1.00 9.06 O ATOM 32 CG2 THR A 4 17.166 12.943 95.503 1.00 9.71 C ATOM 33 HG1 THR A 4 17.944 12.994 93.016 1.00 0.00 H ATOM 34 H THR A 4 14.361 10.785 93.040 1.00 0.00 H ATOM 35 N CYS A 5 14.776 10.341 96.613 1.00 7.76 N ATOM 36 CA CYS A 5 13.639 10.238 97.544 1.00 4.65 C ATOM 37 C CYS A 5 14.128 10.318 98.987 1.00 5.31 C ATOM 38 O CYS A 5 15.319 10.121 99.246 1.00 5.08 O ATOM 39 CB CYS A 5 12.874 8.919 97.318 1.00 5.31 C ATOM 40 SG CYS A 5 11.234 8.863 98.124 1.00 4.16 S ATOM 41 H CYS A 5 15.608 9.735 96.760 1.00 0.00 H ATOM 42 N ILE A 6 13.202 10.554 99.913 1.00 4.64 N ATOM 43 CA ILE A 6 13.543 10.848 101.304 1.00 4.12 C ATOM 44 C ILE A 6 14.006 9.597 102.055 1.00 5.43 C ATOM 45 O ILE A 6 14.552 9.677 103.148 1.00 6.51 O ATOM 46 CB ILE A 6 12.343 11.477 102.045 1.00 6.66 C ATOM 47 CG1 ILE A 6 11.115 10.574 101.951 1.00 9.48 C ATOM 48 CG2 ILE A 6 12.012 12.864 101.463 1.00 5.60 C ATOM 49 CD1 ILE A 6 9.913 11.144 102.709 1.00 6.59 C ATOM 50 H ILE A 6 12.200 10.528 99.637 1.00 0.00 H ATOM 51 N CYS A 7 13.769 8.438 101.461 1.00 5.89 N ATOM 52 CA CYS A 7 14.213 7.181 102.051 1.00 5.89 C ATOM 53 C CYS A 7 15.695 6.891 101.828 1.00 5.25 C ATOM 54 O CYS A 7 16.253 6.010 102.492 1.00 6.28 O ATOM 55 CB CYS A 7 13.393 6.041 101.459 1.00 5.46 C ATOM 56 SG CYS A 7 13.453 6.020 99.654 1.00 5.24 S ATOM 57 H CYS A 7 13.256 8.424 100.556 1.00 0.00 H ATOM 58 N ASP A 8 16.310 7.610 100.886 1.00 6.00 N ATOM 59 CA ASP A 8 17.682 7.363 100.437 1.00 6.01 C ATOM 60 C ASP A 8 17.902 5.922 99.957 1.00 6.23 C ATOM 61 O ASP A 8 18.998 5.375 100.110 1.00 7.76 O ATOM 62 CB ASP A 8 18.686 7.676 101.543 1.00 7.23 C ATOM 63 CG ASP A 8 18.808 9.167 101.824 1.00 11.13 C ATOM 64 OD1 ASP A 8 18.588 9.976 100.898 1.00 9.23 O ATOM 65 OD2 ASP A 8 19.143 9.540 102.968 1.00 12.85 O ATOM 66 H ASP A 8 15.784 8.391 100.445 1.00 0.00 H ATOM 67 N LEU A 9 16.863 5.337 99.366 1.00 4.66 N ATOM 68 CA LEU A 9 16.949 4.013 98.762 1.00 4.24 C ATOM 69 C LEU A 9 16.350 4.144 97.373 1.00 5.12 C ATOM 70 O LEU A 9 15.208 3.778 97.140 1.00 5.29 O ATOM 71 CB LEU A 9 16.206 2.963 99.595 1.00 6.65 C ATOM 72 CG LEU A 9 16.795 2.743 100.990 1.00 5.51 C ATOM 73 CD1 LEU A 9 15.787 2.065 101.883 1.00 9.24 C ATOM 74 CD2 LEU A 9 18.053 1.885 100.894 1.00 8.38 C ATOM 75 H LEU A 9 15.955 5.844 99.334 1.00 0.00 H ATOM 76 N ASN A 10 17.142 4.681 96.461 1.00 4.52 N ATOM 77 CA ASN A 10 16.608 5.224 95.224 1.00 4.10 C ATOM 78 C ASN A 10 16.563 4.218 94.078 1.00 7.55 C ATOM 79 O ASN A 10 17.094 4.473 93.002 1.00 10.08 O ATOM 80 CB ASN A 10 17.428 6.464 94.822 1.00 6.73 C ATOM 81 CG ASN A 10 17.309 7.592 95.844 1.00 8.09 C ATOM 82 OD1 ASN A 10 16.191 7.977 96.234 1.00 6.82 O ATOM 83 ND2 ASN A 10 18.451 8.102 96.320 1.00 5.34 N ATOM 84 HD22 ASN A 10 19.364 7.752 95.967 1.00 0.00 H ATOM 85 HD21 ASN A 10 18.425 8.849 97.043 1.00 0.00 H ATOM 86 H ASN A 10 18.167 4.715 96.632 1.00 0.00 H ATOM 87 N ASP A 11 15.916 3.079 94.301 1.00 6.42 N ATOM 88 CA ASP A 11 15.646 2.164 93.196 1.00 9.39 C ATOM 89 C ASP A 11 14.141 2.165 92.940 1.00 7.52 C ATOM 90 O ASP A 11 13.383 2.589 93.784 1.00 9.70 O ATOM 91 CB ASP A 11 16.173 0.756 93.485 1.00 9.83 C ATOM 92 CG ASP A 11 15.472 0.080 94.640 1.00 10.39 C ATOM 93 OD1 ASP A 11 15.310 0.709 95.698 1.00 12.25 O ATOM 94 OD2 ASP A 11 15.071 -1.100 94.470 1.00 12.18 O ATOM 95 H ASP A 11 15.602 2.839 95.263 1.00 0.00 H ATOM 96 N ASP A 12 13.711 1.713 91.769 1.00 8.11 N ATOM 97 CA ASP A 12 12.303 1.841 91.398 1.00 8.74 C ATOM 98 C ASP A 12 11.441 0.872 92.199 1.00 10.30 C ATOM 99 O ASP A 12 11.680 -0.332 92.161 1.00 12.20 O ATOM 100 CB ASP A 12 12.151 1.589 89.893 1.00 9.65 C ATOM 101 CG ASP A 12 10.770 1.923 89.365 1.00 13.82 C ATOM 102 OD1 ASP A 12 9.904 2.355 90.143 1.00 11.65 O ATOM 103 OD2 ASP A 12 10.556 1.722 88.143 1.00 23.54 O ATOM 104 H ASP A 12 14.380 1.265 91.111 1.00 0.00 H ATOM 105 N ASP A 13 10.443 1.379 92.918 1.00 9.55 N ATOM 106 CA ASP A 13 9.562 0.517 93.710 1.00 5.68 C ATOM 107 C ASP A 13 8.233 0.247 92.985 1.00 9.99 C ATOM 108 O ASP A 13 7.336 -0.385 93.545 1.00 11.36 O ATOM 109 CB ASP A 13 9.283 1.134 95.097 1.00 9.54 C ATOM 110 CG ASP A 13 8.271 2.281 95.050 1.00 8.13 C ATOM 111 OD1 ASP A 13 8.102 2.906 93.980 1.00 8.99 O ATOM 112 OD2 ASP A 13 7.670 2.587 96.105 1.00 9.76 O ATOM 113 H ASP A 13 10.285 2.407 92.918 1.00 0.00 H ATOM 114 N GLY A 14 8.107 0.737 91.754 1.00 9.95 N ATOM 115 CA GLY A 14 6.929 0.453 90.944 1.00 8.60 C ATOM 116 C GLY A 14 5.870 1.549 90.909 1.00 12.64 C ATOM 117 O GLY A 14 4.896 1.429 90.171 1.00 8.79 O ATOM 118 H GLY A 14 8.863 1.334 91.363 1.00 0.00 H ATOM 119 N PHE A 15 6.034 2.607 91.705 1.00 9.64 N ATOM 120 CA PHE A 15 5.060 3.711 91.714 1.00 6.05 C ATOM 121 C PHE A 15 5.747 5.006 92.130 1.00 5.52 C ATOM 122 O PHE A 15 5.943 5.284 93.310 1.00 6.91 O ATOM 123 CB PHE A 15 3.871 3.394 92.638 1.00 8.26 C ATOM 124 CG PHE A 15 2.826 4.480 92.688 1.00 7.40 C ATOM 125 CD1 PHE A 15 2.691 5.384 91.646 1.00 7.28 C ATOM 126 CD2 PHE A 15 2.005 4.620 93.792 1.00 7.23 C ATOM 127 CE1 PHE A 15 1.747 6.399 91.704 1.00 13.59 C ATOM 128 CE2 PHE A 15 1.052 5.616 93.843 1.00 6.18 C ATOM 129 CZ PHE A 15 0.932 6.516 92.803 1.00 8.58 C ATOM 130 H PHE A 15 6.864 2.653 92.330 1.00 0.00 H ATOM 131 N THR A 16 6.125 5.801 91.141 1.00 4.96 N ATOM 132 CA THR A 16 6.899 6.998 91.431 1.00 4.45 C ATOM 133 C THR A 16 6.183 8.228 90.901 1.00 9.05 C ATOM 134 O THR A 16 5.315 8.134 90.035 1.00 7.92 O ATOM 135 CB THR A 16 8.335 6.922 90.836 1.00 6.36 C ATOM 136 OG1 THR A 16 8.268 6.535 89.456 1.00 7.29 O ATOM 137 CG2 THR A 16 9.190 5.899 91.601 1.00 5.06 C ATOM 138 HG1 THR A 16 7.835 5.647 89.384 1.00 0.00 H ATOM 139 H THR A 16 5.869 5.570 90.160 1.00 0.00 H ATOM 140 N ILE A 17 6.556 9.385 91.440 1.00 5.03 N ATOM 141 CA ILE A 17 5.921 10.638 91.069 1.00 7.17 C ATOM 142 C ILE A 17 7.027 11.653 90.803 1.00 9.73 C ATOM 143 O ILE A 17 8.047 11.630 91.476 1.00 7.68 O ATOM 144 CB ILE A 17 4.957 11.109 92.184 1.00 9.17 C ATOM 145 CG1 ILE A 17 4.237 12.405 91.807 1.00 8.10 C ATOM 146 CG2 ILE A 17 5.667 11.218 93.540 1.00 7.34 C ATOM 147 CD1 ILE A 17 3.037 12.690 92.735 1.00 9.56 C ATOM 148 H ILE A 17 7.321 9.393 92.144 1.00 0.00 H ATOM 149 N GLN A 18 6.848 12.510 89.805 1.00 7.93 N ATOM 150 CA GLN A 18 7.936 13.393 89.380 1.00 5.90 C ATOM 151 C GLN A 18 7.772 14.798 89.953 1.00 9.99 C ATOM 152 O GLN A 18 6.723 15.415 89.804 1.00 8.13 O ATOM 153 CB GLN A 18 8.010 13.463 87.849 1.00 8.26 C ATOM 154 CG GLN A 18 9.309 14.124 87.360 1.00 8.79 C ATOM 155 CD GLN A 18 9.407 14.201 85.842 1.00 12.80 C ATOM 156 OE1 GLN A 18 8.395 14.221 85.149 1.00 16.33 O ATOM 157 NE2 GLN A 18 10.625 14.237 85.329 1.00 12.08 N ATOM 158 HE22 GLN A 18 11.454 14.218 85.956 1.00 0.00 H ATOM 159 HE21 GLN A 18 10.754 14.284 84.298 1.00 0.00 H ATOM 160 H GLN A 18 5.928 12.555 89.322 1.00 0.00 H ATOM 161 N CYS A 19 8.805 15.303 90.620 1.00 5.04 N ATOM 162 CA CYS A 19 8.758 16.664 91.154 1.00 4.13 C ATOM 163 C CYS A 19 8.571 17.698 90.032 1.00 10.29 C ATOM 164 O CYS A 19 9.259 17.643 89.011 1.00 7.73 O ATOM 165 CB CYS A 19 10.039 16.973 91.930 1.00 10.79 C ATOM 166 SG CYS A 19 10.101 18.672 92.541 1.00 7.79 S ATOM 167 H CYS A 19 9.657 14.724 90.764 1.00 0.00 H ATOM 168 N ASP A 20 7.630 18.618 90.240 1.00 7.96 N ATOM 169 CA ASP A 20 7.316 19.631 89.237 1.00 11.17 C ATOM 170 C ASP A 20 8.492 20.567 88.972 1.00 14.07 C ATOM 171 O ASP A 20 8.597 21.135 87.887 1.00 14.21 O ATOM 172 CB ASP A 20 6.113 20.474 89.661 1.00 10.60 C ATOM 173 CG ASP A 20 4.785 19.783 89.419 1.00 14.42 C ATOM 174 OD1 ASP A 20 4.735 18.849 88.600 1.00 17.34 O ATOM 175 OD2 ASP A 20 3.786 20.203 90.047 1.00 14.88 O ATOM 176 H ASP A 20 7.107 18.614 91.139 1.00 0.00 H ATOM 177 N HIS A 21 9.361 20.753 89.964 1.00 12.55 N ATOM 178 CA HIS A 21 10.451 21.705 89.810 1.00 15.78 C ATOM 179 C HIS A 21 11.774 21.059 89.377 1.00 20.26 C ATOM 180 O HIS A 21 12.304 21.388 88.313 1.00 17.06 O ATOM 181 CB HIS A 21 10.654 22.483 91.107 1.00 15.17 C ATOM 182 CG HIS A 21 11.757 23.486 91.031 1.00 23.81 C ATOM 183 ND1 HIS A 21 12.901 23.394 91.797 1.00 26.33 N ATOM 184 CD2 HIS A 21 11.903 24.599 90.272 1.00 27.54 C ATOM 185 CE1 HIS A 21 13.701 24.407 91.513 1.00 26.46 C ATOM 186 NE2 HIS A 21 13.118 25.150 90.588 1.00 27.43 N ATOM 187 H HIS A 21 9.261 20.217 90.850 1.00 0.00 H ATOM 188 N CYS A 22 12.311 20.140 90.176 1.00 10.82 N ATOM 189 CA CYS A 22 13.623 19.567 89.856 1.00 11.81 C ATOM 190 C CYS A 22 13.576 18.361 88.909 1.00 13.50 C ATOM 191 O CYS A 22 14.617 17.888 88.449 1.00 11.39 O ATOM 192 CB CYS A 22 14.358 19.164 91.133 1.00 10.52 C ATOM 193 SG CYS A 22 13.670 17.679 91.975 1.00 10.44 S ATOM 194 H CYS A 22 11.801 19.828 91.027 1.00 0.00 H ATOM 195 N ASN A 23 12.369 17.884 88.620 1.00 10.61 N ATOM 196 CA ASN A 23 12.127 16.758 87.721 1.00 13.56 C ATOM 197 C ASN A 23 12.736 15.428 88.164 1.00 8.00 C ATOM 198 O ASN A 23 12.754 14.481 87.398 1.00 9.45 O ATOM 199 CB ASN A 23 12.609 17.103 86.310 1.00 18.42 C ATOM 200 CG ASN A 23 11.842 18.273 85.722 1.00 23.84 C ATOM 201 OD1 ASN A 23 10.616 18.364 85.871 1.00 25.25 O ATOM 202 ND2 ASN A 23 12.559 19.195 85.098 1.00 29.95 N ATOM 203 HD22 ASN A 23 13.587 19.074 84.997 1.00 0.00 H ATOM 204 HD21 ASN A 23 12.094 20.040 84.708 1.00 0.00 H ATOM 205 H ASN A 23 11.546 18.341 89.061 1.00 0.00 H ATOM 206 N ARG A 24 13.242 15.363 89.399 1.00 9.07 N ATOM 207 CA ARG A 24 13.643 14.080 89.957 1.00 8.35 C ATOM 208 C ARG A 24 12.391 13.362 90.438 1.00 4.56 C ATOM 209 O ARG A 24 11.365 13.989 90.686 1.00 6.88 O ATOM 210 CB ARG A 24 14.660 14.256 91.087 1.00 9.89 C ATOM 211 CG ARG A 24 16.003 14.778 90.585 1.00 10.87 C ATOM 212 CD ARG A 24 17.043 14.891 91.703 1.00 15.29 C ATOM 213 NE ARG A 24 18.336 15.399 91.228 1.00 18.28 N ATOM 214 CZ ARG A 24 19.517 14.835 91.485 1.00 21.77 C ATOM 215 NH1 ARG A 24 19.588 13.723 92.210 1.00 13.84 N ATOM 216 NH2 ARG A 24 20.635 15.383 91.013 1.00 23.21 N ATOM 217 HE ARG A 24 18.331 16.262 90.648 1.00 0.00 H ATOM 218 HH12 ARG A 24 20.512 13.289 92.407 1.00 0.00 H ATOM 219 HH11 ARG A 24 18.719 13.288 92.581 1.00 0.00 H ATOM 220 HH22 ARG A 24 21.555 14.942 91.214 1.00 0.00 H ATOM 221 HH21 ARG A 24 20.588 16.252 90.443 1.00 0.00 H ATOM 222 H ARG A 24 13.349 16.231 89.962 1.00 0.00 H ATOM 223 N TRP A 25 12.481 12.037 90.543 1.00 4.46 N ATOM 224 CA TRP A 25 11.337 11.196 90.914 1.00 7.42 C ATOM 225 C TRP A 25 11.389 10.724 92.370 1.00 6.01 C ATOM 226 O TRP A 25 12.462 10.427 92.885 1.00 5.88 O ATOM 227 CB TRP A 25 11.280 9.974 89.998 1.00 5.59 C ATOM 228 CG TRP A 25 11.058 10.298 88.549 1.00 8.31 C ATOM 229 CD1 TRP A 25 11.986 10.754 87.640 1.00 9.31 C ATOM 230 CD2 TRP A 25 9.820 10.202 87.841 1.00 7.80 C ATOM 231 NE1 TRP A 25 11.388 10.941 86.411 1.00 8.57 N ATOM 232 CE2 TRP A 25 10.066 10.601 86.505 1.00 7.00 C ATOM 233 CE3 TRP A 25 8.533 9.807 88.201 1.00 10.16 C ATOM 234 CZ2 TRP A 25 9.055 10.627 85.531 1.00 11.71 C ATOM 235 CZ3 TRP A 25 7.527 9.842 87.236 1.00 10.65 C ATOM 236 CH2 TRP A 25 7.801 10.242 85.916 1.00 10.84 C ATOM 237 HE1 TRP A 25 11.864 11.284 85.553 1.00 0.00 H ATOM 238 H TRP A 25 13.397 11.581 90.355 1.00 0.00 H ATOM 239 N GLN A 26 10.224 10.631 93.016 1.00 4.81 N ATOM 240 CA GLN A 26 10.148 10.059 94.370 1.00 4.33 C ATOM 241 C GLN A 26 9.246 8.833 94.416 1.00 4.49 C ATOM 242 O GLN A 26 8.366 8.701 93.571 1.00 4.60 O ATOM 243 CB GLN A 26 9.609 11.100 95.354 1.00 3.16 C ATOM 244 CG GLN A 26 10.553 12.270 95.561 1.00 4.79 C ATOM 245 CD GLN A 26 10.584 13.246 94.391 1.00 6.48 C ATOM 246 OE1 GLN A 26 9.542 13.761 93.961 1.00 5.94 O ATOM 247 NE2 GLN A 26 11.790 13.514 93.873 1.00 5.97 N ATOM 248 HE22 GLN A 26 12.638 13.058 94.266 1.00 0.00 H ATOM 249 HE21 GLN A 26 11.878 14.178 93.078 1.00 0.00 H ATOM 250 H GLN A 26 9.355 10.969 92.554 1.00 0.00 H ATOM 251 N HIS A 27 9.429 7.955 95.405 1.00 4.22 N ATOM 252 CA HIS A 27 8.419 6.914 95.625 1.00 4.12 C ATOM 253 C HIS A 27 7.148 7.547 96.188 1.00 5.00 C ATOM 254 O HIS A 27 7.170 8.201 97.230 1.00 4.34 O ATOM 255 CB HIS A 27 8.890 5.835 96.612 1.00 3.62 C ATOM 256 CG HIS A 27 10.244 5.284 96.311 1.00 4.84 C ATOM 257 ND1 HIS A 27 11.313 5.438 97.174 1.00 4.01 N ATOM 258 CD2 HIS A 27 10.694 4.547 95.269 1.00 5.82 C ATOM 259 CE1 HIS A 27 12.371 4.817 96.663 1.00 4.46 C ATOM 260 NE2 HIS A 27 12.018 4.272 95.508 1.00 6.26 N ATOM 261 H HIS A 27 10.274 8.008 96.009 1.00 0.00 H ATOM 262 N ALA A 28 6.035 7.344 95.517 1.00 4.14 N ATOM 263 CA ALA A 28 4.803 7.955 95.974 1.00 5.14 C ATOM 264 C ALA A 28 4.478 7.531 97.409 1.00 5.58 C ATOM 265 O ALA A 28 4.031 8.348 98.217 1.00 4.97 O ATOM 266 CB ALA A 28 3.671 7.601 95.031 1.00 4.64 C ATOM 267 H ALA A 28 6.039 6.749 94.664 1.00 0.00 H ATOM 268 N ILE A 29 4.742 6.265 97.743 1.00 5.82 N ATOM 269 CA ILE A 29 4.369 5.758 99.061 1.00 6.25 C ATOM 270 C ILE A 29 5.183 6.442 100.176 1.00 10.86 C ATOM 271 O ILE A 29 4.672 6.626 101.286 1.00 6.81 O ATOM 272 CB ILE A 29 4.512 4.207 99.157 1.00 6.91 C ATOM 273 CG1 ILE A 29 3.776 3.686 100.393 1.00 13.00 C ATOM 274 CG2 ILE A 29 5.976 3.773 99.181 1.00 7.41 C ATOM 275 CD1 ILE A 29 2.291 3.965 100.353 1.00 25.08 C ATOM 276 H ILE A 29 5.215 5.638 97.062 1.00 0.00 H ATOM 277 N CYS A 30 6.411 6.872 99.879 1.00 5.73 N ATOM 278 CA CYS A 30 7.230 7.572 100.872 1.00 4.05 C ATOM 279 C CYS A 30 6.625 8.927 101.240 1.00 8.03 C ATOM 280 O CYS A 30 6.868 9.448 102.330 1.00 7.23 O ATOM 281 CB CYS A 30 8.663 7.762 100.347 1.00 4.04 C ATOM 282 SG CYS A 30 9.557 6.207 100.306 1.00 3.17 S ATOM 283 H CYS A 30 6.793 6.707 98.926 1.00 0.00 H ATOM 284 N TYR A 31 5.809 9.465 100.339 1.00 5.21 N ATOM 285 CA TYR A 31 5.162 10.754 100.540 1.00 6.06 C ATOM 286 C TYR A 31 3.699 10.607 100.945 1.00 10.90 C ATOM 287 O TYR A 31 2.946 11.602 100.988 1.00 10.61 O ATOM 288 CB TYR A 31 5.284 11.600 99.273 1.00 5.60 C ATOM 289 CG TYR A 31 6.631 12.292 99.124 1.00 7.54 C ATOM 290 CD1 TYR A 31 7.791 11.570 98.841 1.00 5.49 C ATOM 291 CD2 TYR A 31 6.742 13.674 99.287 1.00 6.93 C ATOM 292 CE1 TYR A 31 9.021 12.206 98.707 1.00 5.16 C ATOM 293 CE2 TYR A 31 7.967 14.321 99.146 1.00 5.75 C ATOM 294 CZ TYR A 31 9.100 13.585 98.854 1.00 8.29 C ATOM 295 OH TYR A 31 10.307 14.223 98.707 1.00 6.11 O ATOM 296 HH TYR A 31 11.009 13.556 98.502 1.00 0.00 H ATOM 297 H TYR A 31 5.626 8.946 99.457 1.00 0.00 H ATOM 298 N GLY A 32 3.301 9.374 101.242 1.00 6.82 N ATOM 299 CA GLY A 32 1.938 9.108 101.703 1.00 9.09 C ATOM 300 C GLY A 32 0.904 9.021 100.603 1.00 11.09 C ATOM 301 O GLY A 32 -0.302 8.997 100.867 1.00 10.47 O ATOM 302 H GLY A 32 3.970 8.584 101.145 1.00 0.00 H ATOM 303 N ILE A 33 1.379 8.967 99.365 1.00 6.41 N ATOM 304 CA ILE A 33 0.512 8.874 98.190 1.00 8.12 C ATOM 305 C ILE A 33 0.340 7.394 97.839 1.00 6.19 C ATOM 306 O ILE A 33 1.247 6.759 97.287 1.00 8.56 O ATOM 307 CB ILE A 33 1.127 9.708 97.036 1.00 5.92 C ATOM 308 CG1 ILE A 33 1.212 11.179 97.467 1.00 9.72 C ATOM 309 CG2 ILE A 33 0.378 9.523 95.711 1.00 7.58 C ATOM 310 CD1 ILE A 33 1.965 12.080 96.501 1.00 9.46 C ATOM 311 H ILE A 33 2.409 8.992 99.224 1.00 0.00 H ATOM 312 N LYS A 34 -0.798 6.816 98.237 1.00 6.45 N ATOM 313 CA LYS A 34 -0.977 5.373 98.146 1.00 8.05 C ATOM 314 C LYS A 34 -1.399 4.890 96.759 1.00 7.23 C ATOM 315 O LYS A 34 -1.194 3.723 96.434 1.00 10.63 O ATOM 316 CB LYS A 34 -1.992 4.909 99.196 1.00 12.14 C ATOM 317 CG LYS A 34 -1.521 5.217 100.622 1.00 10.70 C ATOM 318 CD LYS A 34 -2.456 4.604 101.674 1.00 13.25 C ATOM 319 CE LYS A 34 -3.884 5.095 101.484 1.00 13.71 C ATOM 320 NZ LYS A 34 -4.872 4.313 102.339 1.00 15.42 N ATOM 321 HZ1 LYS A 34 -4.835 3.307 102.077 1.00 0.00 H ATOM 322 HZ2 LYS A 34 -4.621 4.420 103.343 1.00 0.00 H ATOM 323 HZ3 LYS A 34 -5.832 4.679 102.180 1.00 0.00 H ATOM 324 H LYS A 34 -1.566 7.405 98.617 1.00 0.00 H ATOM 325 N ASP A 35 -2.009 5.773 95.973 1.00 10.55 N ATOM 326 CA ASP A 35 -2.464 5.460 94.615 1.00 6.55 C ATOM 327 C ASP A 35 -2.527 6.748 93.816 1.00 5.91 C ATOM 328 O ASP A 35 -2.294 7.818 94.372 1.00 7.32 O ATOM 329 CB ASP A 35 -3.832 4.723 94.624 1.00 8.31 C ATOM 330 CG ASP A 35 -4.924 5.473 95.384 1.00 9.59 C ATOM 331 OD1 ASP A 35 -4.939 6.725 95.338 1.00 9.16 O ATOM 332 OD2 ASP A 35 -5.807 4.798 95.976 1.00 10.51 O ATOM 333 H ASP A 35 -2.171 6.733 96.340 1.00 0.00 H ATOM 334 N ILE A 36 -2.782 6.644 92.508 1.00 5.81 N ATOM 335 CA ILE A 36 -2.748 7.807 91.611 1.00 6.73 C ATOM 336 C ILE A 36 -3.740 8.831 92.087 1.00 8.12 C ATOM 337 O ILE A 36 -3.494 10.042 92.034 1.00 9.92 O ATOM 338 CB ILE A 36 -3.082 7.425 90.157 1.00 14.21 C ATOM 339 CG1 ILE A 36 -2.032 6.469 89.610 1.00 21.54 C ATOM 340 CG2 ILE A 36 -3.134 8.656 89.283 1.00 20.07 C ATOM 341 CD1 ILE A 36 -0.699 7.070 89.603 1.00 27.71 C ATOM 342 H ILE A 36 -3.012 5.710 92.113 1.00 0.00 H ATOM 343 N GLY A 37 -4.863 8.343 92.596 1.00 7.03 N ATOM 344 CA GLY A 37 -5.895 9.247 93.061 1.00 5.63 C ATOM 345 C GLY A 37 -5.465 10.175 94.188 1.00 7.76 C ATOM 346 O GLY A 37 -6.050 11.243 94.394 1.00 7.47 O ATOM 347 H GLY A 37 -5.002 7.314 92.661 1.00 0.00 H ATOM 348 N MET A 38 -4.464 9.755 94.954 1.00 8.89 N ATOM 349 CA MET A 38 -3.963 10.575 96.051 1.00 8.25 C ATOM 350 C MET A 38 -2.925 11.585 95.608 1.00 11.69 C ATOM 351 O MET A 38 -2.437 12.367 96.420 1.00 11.43 O ATOM 352 CB MET A 38 -3.376 9.692 97.144 1.00 8.99 C ATOM 353 CG MET A 38 -4.413 8.874 97.865 1.00 9.40 C ATOM 354 SD MET A 38 -3.788 8.167 99.400 1.00 9.69 S ATOM 355 CE MET A 38 -3.718 9.640 100.421 1.00 10.96 C ATOM 356 H MET A 38 -4.031 8.828 94.769 1.00 0.00 H ATOM 357 N ALA A 39 -2.579 11.582 94.332 1.00 8.13 N ATOM 358 CA ALA A 39 -1.568 12.521 93.854 1.00 10.44 C ATOM 359 C ALA A 39 -2.242 13.823 93.449 1.00 13.29 C ATOM 360 O ALA A 39 -3.182 13.818 92.657 1.00 12.46 O ATOM 361 CB ALA A 39 -0.812 11.927 92.705 1.00 10.65 C ATOM 362 H ALA A 39 -3.025 10.914 93.672 1.00 0.00 H ATOM 363 N PRO A 40 -1.772 14.947 93.989 1.00 11.33 N ATOM 364 CA PRO A 40 -2.389 16.238 93.676 1.00 14.03 C ATOM 365 C PRO A 40 -2.010 16.742 92.286 1.00 15.43 C ATOM 366 O PRO A 40 -1.055 16.244 91.689 1.00 12.36 O ATOM 367 CB PRO A 40 -1.824 17.157 94.752 1.00 22.75 C ATOM 368 CG PRO A 40 -0.466 16.571 95.027 1.00 23.96 C ATOM 369 CD PRO A 40 -0.615 15.084 94.894 1.00 14.13 C ATOM 370 N ASP A 41 -2.751 17.725 91.793 1.00 17.02 N ATOM 371 CA ASP A 41 -2.432 18.378 90.525 1.00 15.11 C ATOM 372 C ASP A 41 -1.002 18.877 90.515 1.00 13.59 C ATOM 373 O ASP A 41 -0.254 18.660 89.565 1.00 15.43 O ATOM 374 CB ASP A 41 -3.346 19.572 90.285 1.00 14.18 C ATOM 375 CG ASP A 41 -4.664 19.190 89.664 1.00 24.06 C ATOM 376 OD1 ASP A 41 -4.949 17.979 89.554 1.00 21.79 O ATOM 377 OD2 ASP A 41 -5.415 20.123 89.301 1.00 22.64 O ATOM 378 H ASP A 41 -3.586 18.042 92.326 1.00 0.00 H ATOM 379 N ASP A 42 -0.652 19.584 91.578 1.00 10.92 N ATOM 380 CA ASP A 42 0.677 20.166 91.690 1.00 12.56 C ATOM 381 C ASP A 42 1.461 19.418 92.742 1.00 14.96 C ATOM 382 O ASP A 42 0.918 19.090 93.805 1.00 13.98 O ATOM 383 CB ASP A 42 0.604 21.651 92.053 1.00 15.34 C ATOM 384 CG ASP A 42 -0.124 22.477 91.006 1.00 24.52 C ATOM 385 OD1 ASP A 42 0.250 22.406 89.812 1.00 25.88 O ATOM 386 OD2 ASP A 42 -1.079 23.186 91.389 1.00 29.81 O ATOM 387 H ASP A 42 -1.339 19.726 92.346 1.00 0.00 H ATOM 388 N TYR A 43 2.734 19.157 92.459 1.00 10.44 N ATOM 389 CA TYR A 43 3.530 18.330 93.353 1.00 9.83 C ATOM 390 C TYR A 43 4.996 18.735 93.316 1.00 8.42 C ATOM 391 O TYR A 43 5.607 18.808 92.251 1.00 8.31 O ATOM 392 CB TYR A 43 3.381 16.827 92.999 1.00 8.35 C ATOM 393 CG TYR A 43 4.459 16.007 93.675 1.00 10.13 C ATOM 394 CD1 TYR A 43 4.334 15.632 95.007 1.00 12.07 C ATOM 395 CD2 TYR A 43 5.615 15.658 93.001 1.00 5.84 C ATOM 396 CE1 TYR A 43 5.336 14.914 95.653 1.00 9.39 C ATOM 397 CE2 TYR A 43 6.620 14.932 93.634 1.00 6.55 C ATOM 398 CZ TYR A 43 6.473 14.584 94.960 1.00 5.02 C ATOM 399 OH TYR A 43 7.476 13.861 95.589 1.00 7.33 O ATOM 400 HH TYR A 43 8.320 14.378 95.563 1.00 0.00 H ATOM 401 H TYR A 43 3.162 19.546 91.595 1.00 0.00 H ATOM 402 N LEU A 44 5.550 18.984 94.498 1.00 9.15 N ATOM 403 CA LEU A 44 6.976 19.279 94.661 1.00 7.92 C ATOM 404 C LEU A 44 7.563 18.319 95.680 1.00 8.40 C ATOM 405 O LEU A 44 6.911 18.026 96.694 1.00 7.82 O ATOM 406 CB LEU A 44 7.194 20.706 95.139 1.00 9.38 C ATOM 407 CG LEU A 44 6.722 21.853 94.258 1.00 14.54 C ATOM 408 CD1 LEU A 44 6.702 23.134 95.099 1.00 15.54 C ATOM 409 CD2 LEU A 44 7.644 21.994 93.069 1.00 20.27 C ATOM 410 H LEU A 44 4.945 18.969 95.344 1.00 0.00 H ATOM 411 N CYS A 45 8.787 17.872 95.434 1.00 7.17 N ATOM 412 CA CYS A 45 9.478 17.005 96.383 1.00 5.08 C ATOM 413 C CYS A 45 9.907 17.772 97.642 1.00 10.25 C ATOM 414 O CYS A 45 9.829 19.007 97.708 1.00 5.74 O ATOM 415 CB CYS A 45 10.690 16.348 95.712 1.00 7.08 C ATOM 416 SG CYS A 45 12.157 17.403 95.547 1.00 7.04 S ATOM 417 H CYS A 45 9.262 18.144 94.550 1.00 0.00 H ATOM 418 N ASN A 46 10.361 17.034 98.649 1.00 7.73 N ATOM 419 CA ASN A 46 10.740 17.636 99.928 1.00 7.46 C ATOM 420 C ASN A 46 11.991 18.519 99.849 1.00 8.63 C ATOM 421 O ASN A 46 12.218 19.370 100.710 1.00 8.94 O ATOM 422 CB ASN A 46 10.968 16.544 100.965 1.00 5.87 C ATOM 423 CG ASN A 46 11.072 17.091 102.371 1.00 8.39 C ATOM 424 OD1 ASN A 46 10.199 17.836 102.824 1.00 7.61 O ATOM 425 ND2 ASN A 46 12.150 16.725 103.067 1.00 6.11 N ATOM 426 HD22 ASN A 46 12.857 16.094 102.638 1.00 0.00 H ATOM 427 HD21 ASN A 46 12.284 17.070 104.039 1.00 0.00 H ATOM 428 H ASN A 46 10.449 16.005 98.526 1.00 0.00 H ATOM 429 N SER A 47 12.820 18.280 98.842 1.00 8.36 N ATOM 430 CA SER A 47 13.993 19.124 98.598 1.00 6.30 C ATOM 431 C SER A 47 13.598 20.473 98.034 1.00 10.39 C ATOM 432 O SER A 47 14.089 21.532 98.473 1.00 13.98 O ATOM 433 CB SER A 47 14.971 18.439 97.638 1.00 13.84 C ATOM 434 OG SER A 47 15.609 17.343 98.255 1.00 21.04 O ATOM 435 HG SER A 47 14.928 16.682 98.537 1.00 0.00 H ATOM 436 H SER A 47 12.633 17.475 98.211 1.00 0.00 H ATOM 437 N CYS A 48 12.705 20.448 97.054 1.00 8.61 N ATOM 438 CA CYS A 48 12.267 21.683 96.427 1.00 9.30 C ATOM 439 C CYS A 48 11.348 22.469 97.356 1.00 14.52 C ATOM 440 O CYS A 48 11.347 23.716 97.348 1.00 14.11 O ATOM 441 CB CYS A 48 11.592 21.387 95.090 1.00 7.11 C ATOM 442 SG CYS A 48 12.814 20.816 93.885 1.00 11.01 S ATOM 443 H CYS A 48 12.316 19.539 96.732 1.00 0.00 H ATOM 444 N ASP A 49 10.605 21.759 98.198 1.00 8.60 N ATOM 445 CA ASP A 49 9.696 22.435 99.140 1.00 8.86 C ATOM 446 C ASP A 49 9.544 21.654 100.438 1.00 10.76 C ATOM 447 O ASP A 49 8.727 20.731 100.522 1.00 8.94 O ATOM 448 CB ASP A 49 8.313 22.668 98.504 1.00 11.02 C ATOM 449 CG ASP A 49 7.387 23.457 99.415 1.00 11.94 C ATOM 450 OD1 ASP A 49 7.882 24.352 100.125 1.00 16.58 O ATOM 451 OD2 ASP A 49 6.176 23.205 99.413 1.00 15.11 O ATOM 452 H ASP A 49 10.665 20.721 98.192 1.00 0.00 H ATOM 453 N PRO A 50 10.352 22.005 101.453 1.00 10.70 N ATOM 454 CA PRO A 50 10.281 21.244 102.699 1.00 6.19 C ATOM 455 C PRO A 50 8.856 21.166 103.235 1.00 9.20 C ATOM 456 O PRO A 50 8.134 22.170 103.276 1.00 9.14 O ATOM 457 CB PRO A 50 11.197 22.039 103.641 1.00 6.32 C ATOM 458 CG PRO A 50 12.230 22.606 102.731 1.00 11.80 C ATOM 459 CD PRO A 50 11.497 22.940 101.444 1.00 11.53 C ATOM 460 N ARG A 51 8.464 19.959 103.615 1.00 5.44 N ATOM 461 CA ARG A 51 7.122 19.688 104.112 1.00 11.19 C ATOM 462 C ARG A 51 7.215 18.822 105.352 1.00 9.87 C ATOM 463 O ARG A 51 8.249 18.214 105.624 1.00 7.70 O ATOM 464 CB ARG A 51 6.272 18.974 103.042 1.00 11.22 C ATOM 465 CG ARG A 51 6.850 17.616 102.617 1.00 11.09 C ATOM 466 CD ARG A 51 5.855 16.754 101.839 1.00 16.75 C ATOM 467 NE ARG A 51 5.675 17.200 100.456 1.00 10.47 N ATOM 468 CZ ARG A 51 4.733 16.727 99.642 1.00 14.22 C ATOM 469 NH1 ARG A 51 4.628 17.183 98.403 1.00 12.68 N ATOM 470 NH2 ARG A 51 3.865 15.815 100.082 1.00 16.00 N ATOM 471 HE ARG A 51 6.320 17.928 100.088 1.00 0.00 H ATOM 472 HH12 ARG A 51 3.890 16.810 97.772 1.00 0.00 H ATOM 473 HH11 ARG A 51 5.283 17.915 98.061 1.00 0.00 H ATOM 474 HH22 ARG A 51 3.130 15.447 99.445 1.00 0.00 H ATOM 475 HH21 ARG A 51 3.923 15.472 101.062 1.00 0.00 H ATOM 476 H ARG A 51 9.142 19.173 103.556 1.00 0.00 H ATOM 477 N GLU A 52 6.121 18.731 106.091 1.00 8.38 N ATOM 478 CA GLU A 52 6.014 17.715 107.124 1.00 7.19 C ATOM 479 C GLU A 52 5.806 16.349 106.463 1.00 8.01 C ATOM 480 O GLU A 52 4.806 16.134 105.785 1.00 8.16 O ATOM 481 CB GLU A 52 4.859 18.030 108.066 1.00 7.58 C ATOM 482 CG GLU A 52 4.635 16.956 109.108 1.00 17.14 C ATOM 483 CD GLU A 52 3.478 17.294 110.031 1.00 26.59 C ATOM 484 OE1 GLU A 52 3.746 17.816 111.136 1.00 32.42 O ATOM 485 OE2 GLU A 52 2.309 17.030 109.662 1.00 32.28 O ATOM 486 H GLU A 52 5.333 19.391 105.931 1.00 0.00 H ATOM 487 N VAL A 53 6.762 15.443 106.648 1.00 6.27 N ATOM 488 CA VAL A 53 6.686 14.130 106.030 1.00 5.55 C ATOM 489 C VAL A 53 7.503 13.152 106.879 1.00 6.79 C ATOM 490 O VAL A 53 8.564 13.495 107.411 1.00 6.21 O ATOM 491 CB VAL A 53 7.153 14.155 104.541 1.00 9.60 C ATOM 492 CG1 VAL A 53 8.631 14.549 104.393 1.00 6.55 C ATOM 493 CG2 VAL A 53 6.861 12.799 103.873 1.00 11.26 C ATOM 494 H VAL A 53 7.579 15.679 107.246 1.00 0.00 H ATOM 495 N ASP A 54 6.989 11.939 107.056 1.00 10.60 N ATOM 496 CA ASP A 54 7.627 10.989 107.974 1.00 9.55 C ATOM 497 C ASP A 54 8.795 10.273 107.303 1.00 6.98 C ATOM 498 O ASP A 54 8.610 9.259 106.624 1.00 8.13 O ATOM 499 CB ASP A 54 6.589 9.977 108.482 1.00 9.60 C ATOM 500 CG ASP A 54 7.080 9.166 109.685 1.00 12.26 C ATOM 501 OD1 ASP A 54 8.297 8.974 109.862 1.00 12.38 O ATOM 502 OD2 ASP A 54 6.214 8.709 110.462 1.00 15.49 O ATOM 503 H ASP A 54 6.129 11.662 106.541 1.00 0.00 H ATOM 504 N ILE A 55 9.998 10.799 107.491 1.00 5.42 N ATOM 505 CA ILE A 55 11.147 10.284 106.747 1.00 4.82 C ATOM 506 C ILE A 55 11.527 8.890 107.253 1.00 6.25 C ATOM 507 O ILE A 55 11.867 8.009 106.473 1.00 6.84 O ATOM 508 CB ILE A 55 12.335 11.271 106.841 1.00 4.75 C ATOM 509 CG1 ILE A 55 12.028 12.502 105.989 1.00 5.02 C ATOM 510 CG2 ILE A 55 13.636 10.619 106.419 1.00 6.99 C ATOM 511 CD1 ILE A 55 13.076 13.616 106.116 1.00 8.43 C ATOM 512 H ILE A 55 10.124 11.578 108.168 1.00 0.00 H ATOM 513 N ASN A 56 11.399 8.665 108.557 1.00 7.24 N ATOM 514 CA ASN A 56 11.758 7.362 109.105 1.00 9.21 C ATOM 515 C ASN A 56 10.822 6.269 108.609 1.00 6.10 C ATOM 516 O ASN A 56 11.239 5.149 108.344 1.00 9.10 O ATOM 517 CB ASN A 56 11.753 7.413 110.637 1.00 13.03 C ATOM 518 CG ASN A 56 12.893 8.251 111.185 1.00 15.14 C ATOM 519 OD1 ASN A 56 14.015 8.190 110.681 1.00 20.24 O ATOM 520 ND2 ASN A 56 12.606 9.058 112.191 1.00 13.21 N ATOM 521 HD22 ASN A 56 11.644 9.076 112.585 1.00 0.00 H ATOM 522 HD21 ASN A 56 13.342 9.675 112.589 1.00 0.00 H ATOM 523 H ASN A 56 11.044 9.415 109.184 1.00 0.00 H ATOM 524 N LEU A 57 9.544 6.600 108.501 1.00 6.87 N ATOM 525 CA LEU A 57 8.583 5.649 107.964 1.00 5.92 C ATOM 526 C LEU A 57 8.894 5.311 106.502 1.00 7.56 C ATOM 527 O LEU A 57 8.790 4.151 106.079 1.00 5.23 O ATOM 528 CB LEU A 57 7.185 6.226 108.100 1.00 9.61 C ATOM 529 CG LEU A 57 6.070 5.395 107.486 1.00 11.66 C ATOM 530 CD1 LEU A 57 5.983 4.031 108.177 1.00 12.67 C ATOM 531 CD2 LEU A 57 4.754 6.156 107.607 1.00 9.76 C ATOM 532 H LEU A 57 9.226 7.544 108.801 1.00 0.00 H ATOM 533 N ALA A 58 9.291 6.323 105.734 1.00 4.53 N ATOM 534 CA ALA A 58 9.626 6.119 104.323 1.00 4.39 C ATOM 535 C ALA A 58 10.788 5.150 104.220 1.00 5.98 C ATOM 536 O ALA A 58 10.743 4.183 103.455 1.00 6.09 O ATOM 537 CB ALA A 58 9.958 7.445 103.636 1.00 4.35 C ATOM 538 H ALA A 58 9.365 7.276 106.143 1.00 0.00 H ATOM 539 N ARG A 59 11.820 5.389 105.021 1.00 5.46 N ATOM 540 CA ARG A 59 12.972 4.489 105.017 1.00 6.19 C ATOM 541 C ARG A 59 12.560 3.094 105.457 1.00 5.03 C ATOM 542 O ARG A 59 13.018 2.090 104.891 1.00 5.89 O ATOM 543 CB ARG A 59 14.092 5.031 105.910 1.00 5.83 C ATOM 544 CG ARG A 59 15.429 4.305 105.683 1.00 9.77 C ATOM 545 CD ARG A 59 16.568 4.952 106.472 1.00 10.04 C ATOM 546 NE ARG A 59 16.431 4.782 107.920 1.00 12.13 N ATOM 547 CZ ARG A 59 16.825 3.698 108.588 1.00 16.33 C ATOM 548 NH1 ARG A 59 17.339 2.667 107.934 1.00 15.48 N ATOM 549 NH2 ARG A 59 16.679 3.634 109.911 1.00 16.44 N ATOM 550 HE ARG A 59 15.998 5.557 108.462 1.00 0.00 H ATOM 551 HH12 ARG A 59 17.646 1.821 108.455 1.00 0.00 H ATOM 552 HH11 ARG A 59 17.435 2.703 106.899 1.00 0.00 H ATOM 553 HH22 ARG A 59 16.988 2.786 110.428 1.00 0.00 H ATOM 554 HH21 ARG A 59 16.256 4.432 110.427 1.00 0.00 H ATOM 555 H ARG A 59 11.809 6.216 105.651 1.00 0.00 H ATOM 556 N LYS A 60 11.694 3.005 106.458 1.00 4.97 N ATOM 557 CA LYS A 60 11.272 1.684 106.930 1.00 4.94 C ATOM 558 C LYS A 60 10.550 0.876 105.847 1.00 5.76 C ATOM 559 O LYS A 60 10.841 -0.315 105.629 1.00 6.24 O ATOM 560 CB LYS A 60 10.377 1.855 108.157 1.00 4.60 C ATOM 561 CG LYS A 60 9.810 0.559 108.693 1.00 8.04 C ATOM 562 CD LYS A 60 8.739 0.838 109.721 1.00 12.07 C ATOM 563 CE LYS A 60 8.415 -0.404 110.541 1.00 32.77 C ATOM 564 NZ LYS A 60 9.552 -0.797 111.439 1.00 26.42 N ATOM 565 HZ1 LYS A 60 10.394 -0.998 110.863 1.00 0.00 H ATOM 566 HZ2 LYS A 60 9.758 -0.018 112.096 1.00 0.00 H ATOM 567 HZ3 LYS A 60 9.289 -1.646 111.978 1.00 0.00 H ATOM 568 H LYS A 60 11.318 3.866 106.904 1.00 0.00 H ATOM 569 N ILE A 61 9.606 1.513 105.169 1.00 4.09 N ATOM 570 CA ILE A 61 8.877 0.847 104.105 1.00 5.06 C ATOM 571 C ILE A 61 9.802 0.388 102.980 1.00 5.49 C ATOM 572 O ILE A 61 9.689 -0.741 102.508 1.00 4.91 O ATOM 573 CB ILE A 61 7.788 1.779 103.537 1.00 8.14 C ATOM 574 CG1 ILE A 61 6.748 2.046 104.621 1.00 12.01 C ATOM 575 CG2 ILE A 61 7.166 1.197 102.242 1.00 12.34 C ATOM 576 CD1 ILE A 61 5.841 3.255 104.276 1.00 14.22 C ATOM 577 H ILE A 61 9.385 2.502 105.402 1.00 0.00 H ATOM 578 N GLN A 62 10.675 1.273 102.505 1.00 5.75 N ATOM 579 CA GLN A 62 11.526 0.927 101.378 1.00 4.38 C ATOM 580 C GLN A 62 12.562 -0.129 101.760 1.00 4.17 C ATOM 581 O GLN A 62 12.846 -1.036 100.972 1.00 3.27 O ATOM 582 CB GLN A 62 12.201 2.178 100.812 1.00 7.04 C ATOM 583 CG GLN A 62 11.193 3.190 100.208 1.00 3.53 C ATOM 584 CD GLN A 62 10.396 2.630 99.030 1.00 7.09 C ATOM 585 OE1 GLN A 62 10.821 1.683 98.362 1.00 5.37 O ATOM 586 NE2 GLN A 62 9.227 3.229 98.766 1.00 5.99 N ATOM 587 HE22 GLN A 62 8.906 4.024 99.354 1.00 0.00 H ATOM 588 HE21 GLN A 62 8.641 2.899 97.973 1.00 0.00 H ATOM 589 H GLN A 62 10.749 2.214 102.941 1.00 0.00 H ATOM 590 N GLN A 63 13.101 -0.013 102.975 1.00 4.08 N ATOM 591 CA GLN A 63 14.114 -0.977 103.430 1.00 4.59 C ATOM 592 C GLN A 63 13.476 -2.354 103.543 1.00 7.83 C ATOM 593 O GLN A 63 14.107 -3.365 103.186 1.00 5.47 O ATOM 594 CB GLN A 63 14.741 -0.534 104.774 1.00 6.65 C ATOM 595 CG GLN A 63 15.929 -1.389 105.211 1.00 4.30 C ATOM 596 CD GLN A 63 17.070 -1.359 104.201 1.00 6.88 C ATOM 597 OE1 GLN A 63 17.334 -2.347 103.500 1.00 13.42 O ATOM 598 NE2 GLN A 63 17.752 -0.236 104.119 1.00 4.12 N ATOM 599 HE22 GLN A 63 17.500 0.571 104.724 1.00 0.00 H ATOM 600 HE21 GLN A 63 18.543 -0.156 103.449 1.00 0.00 H ATOM 601 H GLN A 63 12.804 0.762 103.602 1.00 0.00 H ATOM 602 N GLU A 64 12.229 -2.402 104.019 1.00 4.53 N ATOM 603 CA GLU A 64 11.476 -3.656 104.074 1.00 4.95 C ATOM 604 C GLU A 64 11.259 -4.263 102.685 1.00 7.11 C ATOM 605 O GLU A 64 11.490 -5.458 102.504 1.00 7.35 O ATOM 606 CB GLU A 64 10.128 -3.439 104.782 1.00 7.08 C ATOM 607 CG GLU A 64 9.167 -4.617 104.704 1.00 9.26 C ATOM 608 CD GLU A 64 9.494 -5.770 105.660 1.00 16.80 C ATOM 609 OE1 GLU A 64 10.256 -5.567 106.639 1.00 9.96 O ATOM 610 OE2 GLU A 64 8.944 -6.884 105.439 1.00 11.04 O ATOM 611 H GLU A 64 11.782 -1.527 104.359 1.00 0.00 H ATOM 612 N ARG A 65 10.811 -3.477 101.708 1.00 5.62 N ATOM 613 CA ARG A 65 10.691 -3.966 100.322 1.00 4.28 C ATOM 614 C ARG A 65 12.004 -4.610 99.853 1.00 12.15 C ATOM 615 O ARG A 65 12.042 -5.723 99.330 1.00 8.44 O ATOM 616 CB ARG A 65 10.301 -2.813 99.383 1.00 7.58 C ATOM 617 CG ARG A 65 10.292 -3.226 97.889 1.00 8.53 C ATOM 618 CD ARG A 65 9.954 -2.075 96.933 1.00 11.96 C ATOM 619 NE ARG A 65 10.839 -0.937 97.162 1.00 5.57 N ATOM 620 CZ ARG A 65 12.075 -0.820 96.683 1.00 9.48 C ATOM 621 NH1 ARG A 65 12.595 -1.766 95.915 1.00 8.75 N ATOM 622 NH2 ARG A 65 12.791 0.263 96.972 1.00 9.61 N ATOM 623 HE ARG A 65 10.475 -0.157 97.745 1.00 0.00 H ATOM 624 HH12 ARG A 65 13.562 -1.663 95.546 1.00 0.00 H ATOM 625 HH11 ARG A 65 12.036 -2.611 95.681 1.00 0.00 H ATOM 626 HH22 ARG A 65 13.758 0.361 96.601 1.00 0.00 H ATOM 627 HH21 ARG A 65 12.384 1.011 97.569 1.00 0.00 H ATOM 628 H ARG A 65 10.540 -2.497 101.927 1.00 0.00 H ATOM 629 N ILE A 66 13.101 -3.904 100.065 1.00 5.79 N ATOM 630 CA ILE A 66 14.402 -4.405 99.642 1.00 6.06 C ATOM 631 C ILE A 66 14.788 -5.683 100.392 1.00 7.32 C ATOM 632 O ILE A 66 15.335 -6.621 99.795 1.00 8.23 O ATOM 633 CB ILE A 66 15.448 -3.308 99.839 1.00 7.98 C ATOM 634 CG1 ILE A 66 15.156 -2.150 98.886 1.00 8.45 C ATOM 635 CG2 ILE A 66 16.869 -3.836 99.622 1.00 13.93 C ATOM 636 CD1 ILE A 66 15.947 -0.883 99.226 1.00 12.70 C ATOM 637 H ILE A 66 13.035 -2.981 100.539 1.00 0.00 H ATOM 638 N ASN A 67 14.461 -5.742 101.682 1.00 6.51 N ATOM 639 CA ASN A 67 14.880 -6.855 102.533 1.00 5.55 C ATOM 640 C ASN A 67 14.131 -8.149 102.246 1.00 8.10 C ATOM 641 O ASN A 67 14.601 -9.230 102.639 1.00 9.28 O ATOM 642 CB ASN A 67 14.724 -6.487 104.025 1.00 4.23 C ATOM 643 CG ASN A 67 15.862 -5.607 104.547 1.00 4.80 C ATOM 644 OD1 ASN A 67 16.915 -5.505 103.919 1.00 7.36 O ATOM 645 ND2 ASN A 67 15.667 -5.010 105.733 1.00 2.95 N ATOM 646 HD22 ASN A 67 14.760 -5.123 106.229 1.00 0.00 H ATOM 647 HD21 ASN A 67 16.423 -4.434 106.156 1.00 0.00 H ATOM 648 H ASN A 67 13.892 -4.976 102.095 1.00 0.00 H ATOM 649 N VAL A 68 12.981 -8.065 101.574 1.00 7.82 N ATOM 650 CA VAL A 68 12.226 -9.287 101.307 1.00 10.61 C ATOM 651 C VAL A 68 12.213 -9.649 99.838 1.00 16.49 C ATOM 652 O VAL A 68 11.589 -10.631 99.468 1.00 15.23 O ATOM 653 CB VAL A 68 10.749 -9.230 101.769 1.00 12.55 C ATOM 654 CG1 VAL A 68 10.642 -9.135 103.281 1.00 10.83 C ATOM 655 CG2 VAL A 68 9.974 -8.118 101.056 1.00 9.68 C ATOM 656 H VAL A 68 12.628 -7.144 101.245 1.00 0.00 H ATOM 657 N LYS A 69 12.866 -8.857 98.997 1.00 14.68 N ATOM 658 CA LYS A 69 13.100 -9.305 97.626 1.00 19.64 C ATOM 659 C LYS A 69 13.879 -10.620 97.662 1.00 29.96 C ATOM 660 O LYS A 69 13.887 -11.371 96.691 1.00 47.38 O ATOM 661 CB LYS A 69 13.870 -8.261 96.817 1.00 24.55 C ATOM 662 CG LYS A 69 13.069 -7.032 96.476 1.00 31.52 C ATOM 663 CD LYS A 69 13.798 -6.147 95.466 1.00 32.86 C ATOM 664 CE LYS A 69 13.086 -4.795 95.294 1.00 33.37 C ATOM 665 NZ LYS A 69 12.149 -4.676 94.126 1.00 43.58 N ATOM 666 HZ1 LYS A 69 12.675 -4.836 93.243 1.00 0.00 H ATOM 667 HZ2 LYS A 69 11.395 -5.386 94.215 1.00 0.00 H ATOM 668 HZ3 LYS A 69 11.731 -3.724 94.114 1.00 0.00 H ATOM 669 H LYS A 69 13.208 -7.926 99.311 1.00 0.00 H TER 670 LYS A 69 HETATM 671 ZN ZN A 1 11.337 6.674 98.935 1.00 4.89 ZN HETATM 672 ZN ZN A 2 12.189 18.593 93.521 1.00 9.31 ZN HETATM 673 NA NA A 3 7.171 19.074 99.286 1.00 17.14 NA HETATM 674 O HOH 4 9.189 2.187 86.123 1.00 29.82 O HETATM 675 O HOH 5 18.733 8.753 105.295 1.00 31.43 O HETATM 676 O HOH 6 17.631 9.942 83.743 1.00 35.03 O HETATM 677 O HOH 7 3.488 14.979 103.937 1.00 29.41 O HETATM 678 O HOH 8 7.858 20.391 85.560 1.00 29.53 O HETATM 679 O HOH 9 7.086 -6.986 103.684 1.00 12.23 O HETATM 680 O HOH 10 -5.608 22.337 90.569 1.00 37.55 O HETATM 681 O HOH 11 9.236 -11.333 98.726 1.00 31.95 O HETATM 682 O HOH 12 1.967 14.090 100.168 1.00 26.86 O HETATM 683 O HOH 13 10.258 10.319 110.832 1.00 16.17 O HETATM 684 O HOH 14 -2.317 13.003 98.906 1.00 27.16 O HETATM 685 O HOH 15 3.696 8.964 109.947 1.00 25.22 O HETATM 686 O HOH 16 -4.322 1.813 101.856 1.00 18.46 O HETATM 687 O HOH 17 4.782 16.167 88.234 1.00 17.46 O HETATM 688 O HOH 18 5.488 4.059 95.895 1.00 5.31 O HETATM 689 O HOH 19 4.719 -0.115 93.797 1.00 22.75 O HETATM 690 O HOH 20 -5.235 3.884 98.391 1.00 10.94 O HETATM 691 O HOH 21 12.761 13.500 97.975 1.00 8.97 O HETATM 692 O HOH 22 10.190 -7.051 108.849 1.00 13.68 O HETATM 693 O HOH 23 17.028 -6.641 97.735 1.00 29.40 O HETATM 694 O HOH 24 6.611 26.626 100.698 1.00 28.49 O HETATM 695 O HOH 25 18.215 2.211 105.083 1.00 10.57 O HETATM 696 O HOH 26 4.152 24.584 98.336 1.00 28.32 O HETATM 697 O HOH 27 3.466 14.034 102.039 1.00 38.01 O HETATM 698 O HOH 28 15.052 5.350 111.208 1.00 22.61 O HETATM 699 O HOH 29 20.324 -0.160 103.288 1.00 13.02 O HETATM 700 O HOH 30 8.993 -3.637 108.063 1.00 20.64 O HETATM 701 O HOH 31 4.116 22.744 90.943 1.00 34.89 O HETATM 702 O HOH 32 14.668 14.962 99.168 1.00 22.46 O HETATM 703 O HOH 33 7.850 3.845 89.157 1.00 10.17 O HETATM 704 O HOH 34 20.457 11.928 102.941 1.00 21.23 O HETATM 705 O HOH 35 17.913 10.382 98.285 1.00 8.14 O HETATM 706 O HOH 36 5.711 23.069 102.388 1.00 17.66 O HETATM 707 O HOH 37 8.654 -9.312 106.663 1.00 12.81 O HETATM 708 O HOH 38 1.316 18.763 96.495 1.00 20.66 O HETATM 709 O HOH 39 12.742 1.268 86.547 1.00 29.88 O HETATM 710 O HOH 40 18.595 -7.046 102.363 1.00 14.85 O HETATM 711 O HOH 41 1.748 19.696 111.441 1.00 33.90 O HETATM 712 O HOH 42 6.420 8.634 104.930 1.00 12.42 O HETATM 713 O HOH 43 13.152 4.019 109.984 1.00 13.87 O HETATM 714 O HOH 44 14.015 -1.908 92.045 1.00 25.56 O HETATM 715 O HOH 45 16.060 8.328 105.034 1.00 20.58 O HETATM 716 O HOH 46 7.472 -2.359 102.158 1.00 8.15 O HETATM 717 O HOH 47 -6.243 2.187 95.167 1.00 10.51 O HETATM 718 O HOH 48 14.516 5.793 85.926 1.00 35.01 O HETATM 719 O HOH 49 14.216 19.671 102.605 1.00 15.43 O HETATM 720 O HOH 50 -1.303 8.066 103.279 1.00 27.73 O HETATM 721 O HOH 51 -2.208 20.857 93.493 1.00 21.45 O HETATM 722 O HOH 52 12.852 -4.596 106.877 1.00 5.67 O HETATM 723 O HOH 53 2.058 18.780 87.842 1.00 22.90 O HETATM 724 O HOH 54 10.001 -6.815 97.782 1.00 12.86 O HETATM 725 O HOH 55 -3.744 12.254 90.360 1.00 32.26 O HETATM 726 O HOH 56 15.560 7.366 108.493 1.00 22.60 O HETATM 727 O HOH 57 9.846 -5.775 95.259 1.00 22.92 O HETATM 728 O HOH 58 18.337 4.624 103.746 1.00 9.67 O HETATM 729 O HOH 59 6.775 0.335 97.525 1.00 17.12 O HETATM 730 O HOH 60 17.455 18.578 99.979 1.00 26.16 O HETATM 731 O HOH 61 16.805 -3.177 95.259 1.00 29.94 O HETATM 732 O HOH 62 10.772 26.049 98.827 1.00 35.37 O HETATM 733 O HOH 63 5.058 20.675 98.839 1.00 15.78 O HETATM 734 O HOH 64 14.700 12.664 86.451 1.00 20.20 O HETATM 735 O HOH 65 4.533 10.971 106.045 1.00 14.16 O HETATM 736 O HOH 66 4.825 6.481 104.107 1.00 19.52 O HETATM 737 O HOH 67 15.851 12.149 103.649 1.00 11.61 O HETATM 738 O HOH 68 12.430 -1.906 107.360 1.00 6.18 O HETATM 739 O HOH 69 19.492 5.699 92.101 1.00 9.80 O HETATM 740 O HOH 70 17.291 12.421 101.538 1.00 13.43 O HETATM 741 O HOH 71 -1.537 2.063 94.147 1.00 12.95 O HETATM 742 O HOH 72 -5.146 18.129 93.295 1.00 18.45 O HETATM 743 O HOH 73 -0.028 1.720 98.106 1.00 22.69 O HETATM 744 O HOH 74 18.056 17.596 89.410 1.00 27.87 O HETATM 745 O HOH 75 18.084 7.158 90.096 1.00 15.82 O HETATM 746 O HOH 76 0.421 12.949 100.663 1.00 33.49 O HETATM 747 O HOH 77 17.855 1.178 96.964 1.00 12.01 O HETATM 748 O HOH 78 2.643 17.745 104.769 1.00 24.37 O HETATM 749 O HOH 79 14.832 21.935 87.028 1.00 30.97 O HETATM 750 O HOH 80 16.441 9.131 111.940 1.00 29.50 O HETATM 751 O HOH 81 8.278 7.064 112.044 1.00 23.17 O HETATM 752 O HOH 82 9.918 20.040 83.595 1.00 41.86 O HETATM 753 O HOH 83 9.876 -2.622 92.144 1.00 21.04 O HETATM 754 O HOH 84 3.792 19.990 96.600 1.00 12.59 O HETATM 755 O HOH 85 6.856 -2.785 95.137 1.00 33.43 O HETATM 756 O HOH 86 3.753 20.170 105.146 1.00 20.09 O HETATM 757 O HOH 87 -3.792 4.430 105.082 1.00 22.43 O HETATM 758 O HOH 88 14.443 -5.632 92.481 1.00 37.58 O HETATM 759 O HOH 89 -1.036 11.605 102.118 1.00 28.04 O HETATM 760 O HOH 90 16.981 16.573 95.717 1.00 25.16 O HETATM 761 O HOH 91 14.651 15.831 101.685 1.00 16.69 O HETATM 762 O HOH 92 15.900 1.554 89.731 1.00 24.79 O HETATM 763 O HOH 93 1.892 15.754 97.810 1.00 13.11 O HETATM 764 O HOH 94 5.065 19.911 85.800 1.00 27.32 O HETATM 765 O HOH 95 19.373 5.388 108.160 1.00 30.41 O HETATM 766 O HOH 96 9.730 -3.698 110.613 1.00 22.45 O HETATM 767 O HOH 97 -5.229 13.879 95.642 1.00 20.81 O HETATM 768 O HOH 98 -0.394 21.474 95.232 1.00 36.57 O HETATM 769 O HOH 99 5.972 10.595 112.952 1.00 35.32 O HETATM 770 O HOH 100 11.540 13.933 82.341 1.00 29.58 O HETATM 771 O HOH 101 14.508 15.208 95.266 1.00 18.51 O HETATM 772 O HOH 102 15.497 13.297 99.566 1.00 25.75 O HETATM 773 O HOH 103 16.650 4.066 89.809 1.00 26.13 O HETATM 774 O HOH 104 19.545 -1.874 101.141 1.00 9.80 O HETATM 775 O HOH 105 18.173 18.627 91.915 1.00 25.17 O HETATM 776 O HOH 106 15.639 7.766 113.542 1.00 34.56 O HETATM 777 O HOH 107 1.904 16.771 102.694 1.00 35.59 O HETATM 778 O HOH 108 21.887 7.676 103.741 1.00 26.13 O HETATM 779 O HOH 109 19.163 6.854 87.631 1.00 25.08 O HETATM 780 O HOH 110 8.849 4.440 111.106 1.00 17.20 O HETATM 781 O HOH 111 8.831 -9.378 97.772 1.00 27.38 O HETATM 782 O HOH 112 7.797 12.148 111.318 1.00 22.62 O HETATM 783 O HOH 113 3.188 13.481 107.491 1.00 35.18 O HETATM 784 O HOH 114 5.099 13.505 109.671 1.00 21.51 O HETATM 785 O HOH 115 15.573 20.696 94.902 1.00 20.92 O HETATM 786 O HOH 116 1.265 18.128 101.023 1.00 35.88 O HETATM 787 O HOH 117 20.865 3.223 108.599 1.00 19.56 O HETATM 788 O HOH 118 19.348 1.677 92.377 1.00 24.66 O HETATM 789 O HOH 119 18.162 6.954 110.437 1.00 31.87 O HETATM 790 O HOH 120 -2.270 0.495 97.895 1.00 25.11 O HETATM 791 O HOH 121 19.905 16.163 95.076 1.00 22.96 O HETATM 792 O HOH 122 7.476 -1.618 106.747 1.00 18.48 O HETATM 793 O HOH 123 15.172 5.562 83.655 1.00 41.09 O HETATM 794 O HOH 124 3.831 21.585 107.238 1.00 21.14 O HETATM 795 O HOH 125 20.668 2.187 106.072 1.00 18.57 O HETATM 796 O HOH 126 11.338 3.511 111.827 1.00 23.93 O HETATM 797 O HOH 127 7.306 -5.109 101.537 1.00 12.00 O HETATM 798 O HOH 128 3.834 1.919 96.081 1.00 14.68 O HETATM 799 O HOH 129 21.051 12.930 100.251 1.00 19.84 O HETATM 800 O HOH 130 -6.340 6.243 105.465 1.00 21.38 O HETATM 801 O HOH 131 6.029 -5.297 107.608 1.00 38.78 O HETATM 802 O HOH 132 -0.500 14.759 98.961 1.00 34.10 O HETATM 803 O HOH 133 2.868 6.007 104.808 1.00 30.80 O HETATM 804 O HOH 134 19.425 12.797 98.168 1.00 10.63 O HETATM 805 O HOH 135 6.173 -8.224 108.034 1.00 30.02 O HETATM 806 O HOH 136 0.558 11.910 104.239 1.00 29.59 O HETATM 807 O HOH 137 -5.071 3.801 90.718 1.00 18.82 O HETATM 808 O HOH 138 3.066 9.541 108.004 1.00 30.92 O HETATM 809 O HOH 139 6.300 15.128 112.880 1.00 29.61 O HETATM 810 O HOH 140 0.147 23.378 85.798 1.00 42.44 O HETATM 811 O HOH 141 2.915 20.308 100.592 1.00 18.59 O HETATM 812 O HOH 142 3.859 -2.422 94.718 1.00 28.97 O HETATM 813 O HOH 143 22.888 11.407 103.838 1.00 30.23 O HETATM 814 O HOH 144 -3.990 0.678 95.170 1.00 22.27 O HETATM 815 O HOH 145 5.150 -4.792 105.162 1.00 34.61 O HETATM 816 O HOH 146 16.314 18.290 93.762 1.00 21.09 O HETATM 817 O HOH 147 1.334 19.424 114.387 1.00 35.70 O HETATM 818 O HOH 148 3.148 3.884 104.324 1.00 39.20 O HETATM 819 O HOH 149 -6.893 24.298 89.113 1.00 35.76 O HETATM 820 O HOH 150 6.295 -1.377 99.716 1.00 16.18 O HETATM 821 O HOH 151 7.594 -5.878 98.955 1.00 15.49 O HETATM 822 O HOH 152 1.879 0.531 97.003 1.00 28.95 O HETATM 823 O HOH 153 6.076 -2.336 104.644 1.00 12.22 O HETATM 824 O HOH 154 3.810 26.948 100.292 1.00 33.93 O HETATM 825 O HOH 155 0.196 5.292 103.441 1.00 30.63 O HETATM 826 O HOH 156 -4.480 1.259 98.993 1.00 13.99 O HETATM 827 O HOH 157 7.558 -6.816 110.099 1.00 26.11 O HETATM 828 O HOH 158 6.639 28.719 99.661 1.00 42.14 O HETATM 829 O HOH 159 -0.397 1.609 100.480 1.00 34.30 O HETATM 830 O HOH 160 1.532 22.969 99.217 1.00 35.41 O HETATM 831 O HOH 161 3.362 21.705 102.850 1.00 15.76 O HETATM 832 O HOH 162 2.317 20.348 84.846 1.00 46.82 O HETATM 833 O HOH 163 18.070 0.466 90.444 1.00 33.42 O HETATM 834 O HOH 164 6.927 3.102 112.022 1.00 35.77 O HETATM 835 O HOH 165 5.747 -0.508 108.541 1.00 34.82 O HETATM 836 O HOH 166 17.577 10.139 107.479 1.00 33.93 O HETATM 837 O HOH 167 1.039 23.060 96.538 1.00 36.84 O HETATM 838 O HOH 168 3.683 24.118 93.014 1.00 30.87 O HETATM 839 O HOH 169 -1.411 5.058 105.860 1.00 31.88 O HETATM 840 O HOH 170 5.157 1.432 110.498 1.00 23.30 O HETATM 841 O HOH 171 19.341 -0.691 98.582 1.00 12.85 O HETATM 842 O HOH 172 17.762 11.577 79.900 1.00 38.80 O HETATM 843 O HOH 173 -4.872 16.823 97.667 1.00 37.20 O HETATM 844 O HOH 174 6.426 -3.633 97.862 1.00 24.68 O HETATM 845 O HOH 175 6.596 -12.151 98.271 1.00 35.41 O HETATM 846 O HOH 176 0.682 11.538 108.261 1.00 36.47 O HETATM 847 O HOH 177 3.236 0.906 103.097 1.00 29.56 O HETATM 848 O HOH 178 3.644 -0.832 104.111 1.00 21.55 O HETATM 849 O HOH 179 23.358 4.024 109.208 1.00 28.71 O HETATM 850 O HOH 180 4.587 -4.840 100.808 1.00 24.85 O HETATM 851 O HOH 181 -4.389 -1.807 95.311 1.00 29.91 O HETATM 852 O HOH 182 2.335 3.202 106.597 1.00 32.60 O HETATM 853 O HOH 183 3.557 0.335 107.403 1.00 37.88 O HETATM 854 O HOH 184 5.720 30.696 101.142 1.00 43.05 O HETATM 855 O HOH 185 2.573 2.754 109.442 1.00 35.05 O HETATM 856 O HOH 186 24.307 1.641 109.178 1.00 26.86 O HETATM 857 O HOH 187 18.987 14.241 79.070 1.00 45.12 O HETATM 858 O HOH 188 -1.672 -13.503 80.729 1.00 36.45 O HETATM 859 O HOH 189 6.812 2.396 87.099 1.00 18.08 O HETATM 860 O HOH 190 -2.601 3.815 91.488 1.00 10.37 O HETATM 861 O HOH 191 10.500 11.151 82.005 1.00 37.58 O HETATM 862 O HOH 192 8.820 -0.601 87.640 1.00 23.20 O HETATM 863 O HOH 193 0.848 6.312 86.310 1.00 12.43 O HETATM 864 O HOH 194 1.678 -5.081 90.421 1.00 32.20 O HETATM 865 O HOH 195 -2.445 -19.628 83.606 1.00 40.26 O HETATM 866 O HOH 196 -0.855 11.063 87.238 1.00 21.56 O HETATM 867 O HOH 197 1.177 -1.820 90.829 1.00 25.17 O HETATM 868 O HOH 198 5.550 -2.973 90.390 1.00 25.62 O HETATM 869 O HOH 199 2.402 0.080 92.555 1.00 26.50 O HETATM 870 O HOH 200 9.588 18.630 82.378 1.00 34.09 O HETATM 871 O HOH 201 1.377 -17.085 84.437 1.00 32.67 O HETATM 872 O HOH 202 3.328 18.083 84.752 1.00 33.72 O HETATM 873 O HOH 203 8.063 -2.563 89.824 1.00 29.00 O HETATM 874 O HOH 204 0.316 -0.151 94.714 1.00 19.02 O HETATM 875 O HOH 205 9.899 -2.480 86.243 1.00 29.71 O HETATM 876 O HOH 206 -0.649 -1.217 89.325 1.00 32.06 O HETATM 877 O HOH 207 -3.180 -0.210 91.235 1.00 37.84 O HETATM 878 O HOH 208 -4.453 -2.856 90.646 1.00 39.92 O HETATM 879 N ALA A 209 -0.255 15.497 88.946 1.00 0.24 N HETATM 880 CA ALA A 209 1.191 15.349 88.818 1.00 0.06 C HETATM 881 C ALA A 209 1.543 14.272 87.803 1.00 0.23 C HETATM 882 O ALA A 209 0.674 13.521 87.368 1.00 -0.39 O HETATM 883 N ALA A 209 2.821 14.199 87.444 1.00 -0.26 N HETATM 884 CA ALA A 209 3.322 13.180 86.531 1.00 0.13 C HETATM 885 C ALA A 209 3.738 11.932 87.297 1.00 0.20 C HETATM 886 O ALA A 209 4.590 12.001 88.186 1.00 -0.39 O HETATM 887 N ALA A 209 3.144 10.794 86.944 1.00 -0.26 N HETATM 888 CA ALA A 209 3.411 9.535 87.649 1.00 0.16 C HETATM 889 C ALA A 209 3.820 8.391 86.714 1.00 0.21 C HETATM 890 O ALA A 209 3.491 8.384 85.532 1.00 -0.39 O HETATM 891 N ALA A 209 4.548 7.424 87.266 1.00 -0.26 N HETATM 892 CA ALA A 209 4.867 6.189 86.599 1.00 0.13 C HETATM 893 CB ALA A 209 6.377 5.926 86.488 1.00 -0.01 C HETATM 894 CG ALA A 209 6.977 6.299 85.160 1.00 -0.04 C HETATM 895 CD ALA A 209 8.457 5.938 85.131 1.00 -0.01 C HETATM 896 CE ALA A 209 9.189 6.380 86.403 1.00 -0.03 C HETATM 897 NZ ALA A 209 10.698 6.202 86.402 1.00 0.24 N HETATM 898 CM1 ALA A 209 11.113 4.851 85.925 1.00 -0.04 C HETATM 899 H38 ALA A 209 12.210 4.776 85.944 1.00 0.08 H HETATM 900 H39 ALA A 209 10.753 4.699 84.897 1.00 0.08 H HETATM 901 H40 ALA A 209 10.682 4.082 86.582 1.00 0.08 H HETATM 902 CM2 ALA A 209 11.308 6.439 87.746 1.00 -0.04 C HETATM 903 H41 ALA A 209 11.012 7.433 88.113 1.00 0.08 H HETATM 904 H42 ALA A 209 12.404 6.390 87.665 1.00 0.08 H HETATM 905 H43 ALA A 209 10.957 5.669 88.449 1.00 0.08 H HETATM 906 CM3 ALA A 209 11.253 7.234 85.482 1.00 -0.04 C HETATM 907 H44 ALA A 209 10.828 7.096 84.477 1.00 0.08 H HETATM 908 H45 ALA A 209 12.347 7.133 85.435 1.00 0.08 H HETATM 909 H46 ALA A 209 10.993 8.236 85.855 1.00 0.08 H HETATM 910 H36 ALA A 209 8.783 5.799 87.244 1.00 0.08 H HETATM 911 H37 ALA A 209 8.977 7.448 86.559 1.00 0.08 H HETATM 912 H34 ALA A 209 8.924 6.430 84.265 1.00 0.03 H HETATM 913 H35 ALA A 209 8.553 4.847 85.029 1.00 0.03 H HETATM 914 H32 ALA A 209 6.864 7.382 85.001 1.00 0.03 H HETATM 915 H33 ALA A 209 6.455 5.755 84.359 1.00 0.03 H HETATM 916 H30 ALA A 209 6.553 4.853 86.656 1.00 0.03 H HETATM 917 H31 ALA A 209 6.886 6.508 87.271 1.00 0.03 H HETATM 918 C ALA A 209 4.456 5.055 87.521 1.00 0.20 C HETATM 919 O ALA A 209 4.853 5.013 88.687 1.00 -0.39 O HETATM 920 N ALA A 209 3.654 4.115 87.023 1.00 -0.26 N HETATM 921 CA ALA A 209 3.258 2.981 87.869 1.00 0.13 C HETATM 922 C ALA A 209 3.348 1.679 87.092 1.00 0.20 C HETATM 923 O ALA A 209 2.828 1.571 85.986 1.00 -0.39 O HETATM 924 N ALA A 209 4.006 0.692 87.686 1.00 -0.26 N HETATM 925 CA ALA A 209 4.211 -0.580 87.006 1.00 0.16 C HETATM 926 C ALA A 209 3.307 -1.631 87.626 1.00 0.21 C HETATM 927 O ALA A 209 3.324 -1.846 88.847 1.00 -0.39 O HETATM 928 N ALA A 209 2.509 -2.269 86.776 1.00 -0.26 N HETATM 929 CA ALA A 209 1.598 -3.328 87.206 1.00 0.13 C HETATM 930 C ALA A 209 2.160 -4.667 86.787 1.00 0.20 C HETATM 931 O ALA A 209 2.596 -4.822 85.648 1.00 -0.39 O HETATM 932 N ALA A 209 2.137 -5.623 87.706 1.00 -0.26 N HETATM 933 CA ALA A 209 2.618 -6.979 87.448 1.00 0.13 C HETATM 934 C ALA A 209 1.471 -7.956 87.614 1.00 0.20 C HETATM 935 O ALA A 209 0.850 -8.014 88.664 1.00 -0.39 O HETATM 936 N ALA A 209 1.191 -8.723 86.571 1.00 -0.26 N HETATM 937 CA ALA A 209 0.036 -9.602 86.578 1.00 0.13 C HETATM 938 C ALA A 209 0.401 -10.998 86.088 1.00 0.20 C HETATM 939 O ALA A 209 1.434 -11.187 85.440 1.00 -0.39 O HETATM 940 N ALA A 209 -0.443 -11.975 86.413 1.00 -0.26 N HETATM 941 CA ALA A 209 -0.165 -13.372 86.092 1.00 0.15 C HETATM 942 C ALA A 209 -1.464 -14.095 85.802 1.00 0.21 C HETATM 943 O ALA A 209 -2.353 -14.138 86.651 1.00 -0.39 O HETATM 944 N ALA A 209 -1.588 -14.653 84.604 1.00 -0.27 N HETATM 945 CA ALA A 209 -2.823 -15.336 84.215 1.00 0.12 C HETATM 946 C ALA A 209 -2.537 -16.752 83.742 1.00 0.06 C HETATM 947 O ALA A 209 -1.481 -17.011 83.164 1.00 -0.57 O HETATM 948 OXT ALA A 209 -3.360 -17.648 83.934 1.00 -0.57 O HETATM 949 CB ALA A 209 -3.560 -14.581 83.096 1.00 0.09 C HETATM 950 OG1 ALA A 209 -2.944 -14.871 81.836 1.00 -0.39 O HETATM 951 H101 ALA A 209 -2.035 -14.596 81.858 1.00 0.21 H HETATM 952 CG2 ALA A 209 -3.513 -13.077 83.346 1.00 -0.04 C HETATM 953 H102 ALA A 209 -4.044 -12.554 82.537 1.00 0.03 H HETATM 954 H103 ALA A 209 -2.466 -12.742 83.373 1.00 0.03 H HETATM 955 H104 ALA A 209 -3.995 -12.850 84.308 1.00 0.03 H HETATM 956 H100 ALA A 209 -4.609 -14.909 83.072 1.00 0.06 H HETATM 957 H99 ALA A 209 -3.479 -15.384 85.096 1.00 0.08 H HETATM 958 H98 ALA A 209 -0.827 -14.606 83.958 1.00 0.19 H HETATM 959 CB ALA A 209 0.562 -14.071 87.241 1.00 0.08 C HETATM 960 OG ALA A 209 1.831 -13.491 87.481 1.00 -0.39 O HETATM 961 H97 ALA A 209 2.256 -13.947 88.198 1.00 0.21 H HETATM 962 H95 ALA A 209 0.697 -15.133 86.986 1.00 0.06 H HETATM 963 H96 ALA A 209 -0.047 -13.988 88.153 1.00 0.06 H HETATM 964 H94 ALA A 209 0.473 -13.408 85.197 1.00 0.08 H HETATM 965 H93 ALA A 209 -1.291 -11.746 86.890 1.00 0.19 H HETATM 966 CB ALA A 209 -1.085 -9.004 85.734 1.00 -0.01 C HETATM 967 CG ALA A 209 -1.557 -7.644 86.207 1.00 -0.04 C HETATM 968 CD ALA A 209 -2.551 -7.027 85.229 1.00 -0.01 C HETATM 969 CE ALA A 209 -2.841 -5.573 85.574 1.00 -0.04 C HETATM 970 NZ ALA A 209 -3.731 -4.926 84.565 1.00 0.22 N HETATM 971 H90 ALA A 209 -3.898 -3.968 84.829 1.00 0.20 H HETATM 972 H91 ALA A 209 -4.608 -5.421 84.524 1.00 0.20 H HETATM 973 H92 ALA A 209 -3.288 -4.952 83.660 1.00 0.20 H HETATM 974 H88 ALA A 209 -1.890 -5.021 85.615 1.00 0.08 H HETATM 975 H89 ALA A 209 -3.331 -5.532 86.558 1.00 0.08 H HETATM 976 H86 ALA A 209 -3.491 -7.598 85.266 1.00 0.03 H HETATM 977 H87 ALA A 209 -2.131 -7.077 84.213 1.00 0.03 H HETATM 978 H84 ALA A 209 -0.688 -6.977 86.302 1.00 0.03 H HETATM 979 H85 ALA A 209 -2.042 -7.755 87.188 1.00 0.03 H HETATM 980 H82 ALA A 209 -1.941 -9.694 85.758 1.00 0.03 H HETATM 981 H83 ALA A 209 -0.723 -8.904 84.700 1.00 0.03 H HETATM 982 H81 ALA A 209 -0.323 -9.688 87.614 1.00 0.08 H HETATM 983 H80 ALA A 209 1.784 -8.696 85.766 1.00 0.19 H HETATM 984 CB ALA A 209 3.760 -7.347 88.388 1.00 -0.01 C HETATM 985 CG ALA A 209 5.041 -6.599 88.116 1.00 -0.02 C HETATM 986 CD ALA A 209 6.039 -6.801 89.233 1.00 0.06 C HETATM 987 NE ALA A 209 7.235 -5.989 89.039 1.00 -0.27 N HETATM 988 CZ ALA A 209 8.349 -6.431 88.465 1.00 0.29 C HETATM 989 NH1 ALA A 209 8.423 -7.684 88.024 1.00 -0.28 N HETATM 990 H76 ALA A 209 9.288 -8.023 87.580 1.00 0.26 H HETATM 991 H77 ALA A 209 7.615 -8.315 88.127 1.00 0.26 H HETATM 992 NH2 ALA A 209 9.385 -5.614 88.331 1.00 -0.28 N HETATM 993 H78 ALA A 209 9.324 -4.645 88.674 1.00 0.26 H HETATM 994 H79 ALA A 209 10.251 -5.949 87.884 1.00 0.26 H HETATM 995 H75 ALA A 209 7.215 -5.013 89.367 1.00 0.26 H HETATM 996 H73 ALA A 209 6.329 -7.862 89.265 1.00 0.07 H HETATM 997 H74 ALA A 209 5.568 -6.521 90.187 1.00 0.07 H HETATM 998 H71 ALA A 209 4.817 -5.526 88.024 1.00 0.03 H HETATM 999 H72 ALA A 209 5.477 -6.965 87.175 1.00 0.03 H HETATM 1000 H69 ALA A 209 3.959 -8.424 88.286 1.00 0.03 H HETATM 1001 H70 ALA A 209 3.444 -7.129 89.419 1.00 0.03 H HETATM 1002 H68 ALA A 209 2.986 -7.032 86.413 1.00 0.08 H HETATM 1003 H67 ALA A 209 1.776 -5.407 88.613 1.00 0.19 H HETATM 1004 CB ALA A 209 0.200 -3.133 86.606 1.00 -0.02 C HETATM 1005 H64 ALA A 209 -0.462 -3.943 86.947 1.00 0.03 H HETATM 1006 H65 ALA A 209 0.266 -3.151 85.508 1.00 0.03 H HETATM 1007 H66 ALA A 209 -0.208 -2.165 86.933 1.00 0.03 H HETATM 1008 H63 ALA A 209 1.516 -3.301 88.303 1.00 0.08 H HETATM 1009 H62 ALA A 209 2.533 -2.016 85.809 1.00 0.19 H HETATM 1010 CB ALA A 209 5.669 -1.013 87.087 1.00 0.09 C HETATM 1011 OG1 ALA A 209 6.474 -0.048 86.385 1.00 -0.39 O HETATM 1012 H58 ALA A 209 6.367 0.805 86.788 1.00 0.21 H HETATM 1013 CG2 ALA A 209 5.852 -2.408 86.456 1.00 -0.03 C HETATM 1014 H59 ALA A 209 6.909 -2.705 86.523 1.00 0.03 H HETATM 1015 H60 ALA A 209 5.546 -2.376 85.400 1.00 0.03 H HETATM 1016 H61 ALA A 209 5.231 -3.139 86.995 1.00 0.03 H HETATM 1017 H57 ALA A 209 5.980 -1.052 88.141 1.00 0.06 H HETATM 1018 H56 ALA A 209 3.941 -0.461 85.946 1.00 0.08 H HETATM 1019 H55 ALA A 209 4.365 0.823 88.610 1.00 0.19 H HETATM 1020 CB ALA A 209 1.847 3.166 88.436 1.00 0.00 C HETATM 1021 CG ALA A 209 1.498 2.105 89.508 1.00 0.04 C HETATM 1022 CD ALA A 209 0.307 2.488 90.383 1.00 0.17 C HETATM 1023 OE1 ALA A 209 -0.582 3.231 89.964 1.00 -0.40 O HETATM 1024 NE2 ALA A 209 0.303 1.993 91.619 1.00 -0.30 N HETATM 1025 H53 ALA A 209 -0.450 2.208 92.241 1.00 0.18 H HETATM 1026 H54 ALA A 209 1.053 1.407 91.925 1.00 0.18 H HETATM 1027 H51 ALA A 209 2.375 1.965 90.157 1.00 0.05 H HETATM 1028 H52 ALA A 209 1.264 1.159 88.998 1.00 0.05 H HETATM 1029 H49 ALA A 209 1.122 3.088 87.612 1.00 0.03 H HETATM 1030 H50 ALA A 209 1.778 4.165 88.892 1.00 0.03 H HETATM 1031 H48 ALA A 209 3.960 2.927 88.714 1.00 0.08 H HETATM 1032 H47 ALA A 209 3.324 4.181 86.081 1.00 0.19 H HETATM 1033 H29 ALA A 209 4.373 6.145 85.617 1.00 0.08 H HETATM 1034 H28 ALA A 209 4.892 7.563 88.195 1.00 0.19 H HETATM 1035 CB ALA A 209 2.172 9.073 88.462 1.00 0.09 C HETATM 1036 OG1 ALA A 209 1.089 8.792 87.563 1.00 -0.39 O HETATM 1037 H24 ALA A 209 1.349 8.104 86.961 1.00 0.21 H HETATM 1038 CG2 ALA A 209 1.721 10.152 89.430 1.00 -0.03 C HETATM 1039 H25 ALA A 209 0.844 9.798 89.991 1.00 0.03 H HETATM 1040 H26 ALA A 209 1.455 11.060 88.869 1.00 0.03 H HETATM 1041 H27 ALA A 209 2.537 10.380 90.131 1.00 0.03 H HETATM 1042 H23 ALA A 209 2.430 8.164 89.025 1.00 0.06 H HETATM 1043 H22 ALA A 209 4.240 9.717 88.349 1.00 0.08 H HETATM 1044 H21 ALA A 209 2.500 10.797 86.179 1.00 0.19 H HETATM 1045 CB ALA A 209 4.504 13.716 85.734 1.00 -0.01 C HETATM 1046 CG ALA A 209 4.179 14.940 84.903 1.00 -0.02 C HETATM 1047 CD ALA A 209 5.444 15.652 84.473 1.00 0.06 C HETATM 1048 NE ALA A 209 6.143 16.270 85.596 1.00 -0.27 N HETATM 1049 CZ ALA A 209 7.313 16.888 85.483 1.00 0.29 C HETATM 1050 NH1 ALA A 209 7.910 16.955 84.302 1.00 -0.28 N HETATM 1051 H17 ALA A 209 8.818 17.433 84.210 1.00 0.26 H HETATM 1052 H18 ALA A 209 7.467 16.529 83.476 1.00 0.26 H HETATM 1053 NH2 ALA A 209 7.894 17.425 86.548 1.00 -0.28 N HETATM 1054 H19 ALA A 209 7.432 17.374 87.467 1.00 0.26 H HETATM 1055 H20 ALA A 209 8.807 17.893 86.456 1.00 0.26 H HETATM 1056 H16 ALA A 209 5.705 16.224 86.527 1.00 0.26 H HETATM 1057 H14 ALA A 209 5.179 16.435 83.747 1.00 0.07 H HETATM 1058 H15 ALA A 209 6.116 14.923 83.997 1.00 0.07 H HETATM 1059 H12 ALA A 209 3.564 15.628 85.501 1.00 0.03 H HETATM 1060 H13 ALA A 209 3.619 14.630 84.009 1.00 0.03 H HETATM 1061 H10 ALA A 209 4.855 12.922 85.058 1.00 0.03 H HETATM 1062 H11 ALA A 209 5.306 13.979 86.439 1.00 0.03 H HETATM 1063 H9 ALA A 209 2.517 12.911 85.831 1.00 0.08 H HETATM 1064 H8 ALA A 209 3.463 14.870 87.815 1.00 0.19 H HETATM 1065 CB ALA A 209 1.796 15.015 90.158 1.00 -0.00 C HETATM 1066 H5 ALA A 209 2.885 14.905 90.051 1.00 0.03 H HETATM 1067 H6 ALA A 209 1.367 14.072 90.529 1.00 0.03 H HETATM 1068 H7 ALA A 209 1.577 15.823 90.871 1.00 0.03 H HETATM 1069 H4 ALA A 209 1.610 16.305 88.471 1.00 0.11 H HETATM 1070 H1 ALA A 209 -0.461 16.215 89.623 1.00 0.20 H HETATM 1071 H2 ALA A 209 -0.657 14.624 89.250 1.00 0.20 H HETATM 1072 H3 ALA A 209 -0.647 15.755 88.054 1.00 0.20 H CONECT 1 2 5 6 7 CONECT 5 1 CONECT 6 1 CONECT 7 1 CONECT 40 39 671 CONECT 56 55 671 CONECT 166 165 672 CONECT 193 192 672 CONECT 257 256 259 671 CONECT 282 281 671 CONECT 416 415 672 CONECT 442 441 672 CONECT 447 446 673 CONECT 467 466 468 471 673 CONECT 671 40 56 257 282 CONECT 672 166 193 416 442 CONECT 673 447 467 CONECT 879 880 1070 1071 1072 CONECT 880 879 881 1065 1069 CONECT 881 880 882 883 CONECT 882 881 CONECT 883 881 884 1064 CONECT 884 883 885 1045 1063 CONECT 885 884 886 887 CONECT 886 885 CONECT 887 885 888 1044 CONECT 888 887 889 1035 1043 CONECT 889 888 890 891 CONECT 890 889 CONECT 891 889 892 1034 CONECT 892 891 893 918 1033 CONECT 893 892 894 916 917 CONECT 894 893 895 914 915 CONECT 895 894 896 912 913 CONECT 896 895 897 910 911 CONECT 897 896 898 902 906 CONECT 898 897 899 900 901 CONECT 899 898 CONECT 900 898 CONECT 901 898 CONECT 902 897 903 904 905 CONECT 903 902 CONECT 904 902 CONECT 905 902 CONECT 906 897 907 908 909 CONECT 907 906 CONECT 908 906 CONECT 909 906 CONECT 910 896 CONECT 911 896 CONECT 912 895 CONECT 913 895 CONECT 914 894 CONECT 915 894 CONECT 916 893 CONECT 917 893 CONECT 918 892 919 920 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 892 CONECT 1034 891 CONECT 1035 888 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 888 CONECT 1044 887 CONECT 1045 884 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 884 CONECT 1064 883 CONECT 1065 880 1066 1067 1068 CONECT 1066 1065 CONECT 1067 1065 CONECT 1068 1065 CONECT 1069 880 CONECT 1070 879 CONECT 1071 879 CONECT 1072 879 MASTER 0 0 0 0 0 0 0 0 1071 1 211 6 END
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70aa, >5TDR_1|Chain... *
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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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11-mer
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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11-mer
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PDBbind
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PDBbind
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PDBbind
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
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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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RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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PDBbind
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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Entry Information
PDB ID
5tdw
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
SET domain-containing protein 3
Ligand Name
11-mer
EC.Number
E.C.-.-.-.-
Resolution
1.7(Å)
Affinity (Kd/Ki/IC50)
Kd=20uM
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
3
H
1
0
5
N
2
0
O
1
7
Molecular Weight
1294.520
Exact Mass
1293.800
No. of atoms
195
No. of bonds
194
Polar Surface Area
639.61
LOGP Value
-6.38 (
Computed with XLOGP3
)
-8.06 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 17
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[N+](C)(C)C)CCC(=O)N)C)CCC[NH+]=C(N)N
InChI String
InChI=1S/C53H100N20O17/c1-26(55)41(79)64-34(18-14-23-62-53(59)60)46(84)71-39(29(4)76)50(88)68-32(16-10-12-24-73(6,7)8)43(81)67-35(19-20-37(56)78)47(85)70-38(28(3)75)49(87)63-27(2)42(80)65-33(17-13-22-61-52(57)58)44(82)66-31(15-9-11-21-54)45(83)69-36(25-74)48(86)72-40(30(5)77)51(89)90/h26-36,38-40,74-77H,9-25,54-55H2,1-8H3,(H20-,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,78,79,80,81,82,83,84,85,86,87,88,89,90)/p+5/t26-,27-,28+,29+,30+,31-,32-,33-,34-,35-,36-,38-,39-,40-/m0/s1
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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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times since Nov 2007.
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