Browse entries in the PDBbind-CN Database
HEADER 2LTZ_COMPLEX COMPND 2LTZ_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 37 GLY PRO LEU PRO PRO GLY TRP GLU ILE ARG ASN THR ALA SEQRES 2 A 37 THR GLY ARG VAL TYR PHE VAL ASP HIS ASN ASN ARG THR SEQRES 3 A 37 THR GLN PHE THR ASP PRO ARG LEU SER ALA ASN HET GLU A 38 239 ATOM 1 N GLY A 297 4.205 8.948 13.084 1.00 15.00 N ATOM 2 CA GLY A 297 3.903 7.508 13.278 1.00 15.00 C ATOM 3 C GLY A 297 4.969 6.612 12.680 1.00 15.00 C ATOM 4 O GLY A 297 5.927 7.105 12.085 1.00 15.00 O ATOM 5 HA3 GLY A 297 2.948 7.283 12.803 1.00 0.00 H ATOM 6 HA2 GLY A 297 3.833 7.305 14.347 1.00 0.00 H ATOM 7 HN3 GLY A 297 4.267 9.154 12.066 1.00 0.00 H ATOM 8 HN2 GLY A 297 5.111 9.175 13.540 1.00 0.00 H ATOM 9 HN1 GLY A 297 3.448 9.520 13.510 1.00 0.00 H ATOM 10 N PRO A 298 4.817 5.279 12.800 1.00 15.00 N ATOM 11 CA PRO A 298 5.812 4.304 12.322 1.00 15.00 C ATOM 12 C PRO A 298 5.912 4.251 10.797 1.00 15.00 C ATOM 13 O PRO A 298 6.669 3.456 10.241 1.00 15.00 O ATOM 14 CB PRO A 298 5.301 2.960 12.862 1.00 15.00 C ATOM 15 CG PRO A 298 4.249 3.300 13.863 1.00 15.00 C ATOM 16 CD PRO A 298 3.666 4.609 13.422 1.00 15.00 C ATOM 17 HA PRO A 298 6.813 4.567 12.663 1.00 0.00 H ATOM 18 HD3 PRO A 298 2.861 4.459 12.702 1.00 0.00 H ATOM 19 HD2 PRO A 298 3.290 5.179 14.272 1.00 0.00 H ATOM 20 HG3 PRO A 298 4.688 3.396 14.856 1.00 0.00 H ATOM 21 HG2 PRO A 298 3.479 2.529 13.880 1.00 0.00 H ATOM 22 HB2 PRO A 298 4.879 2.362 12.055 1.00 0.00 H ATOM 23 HB3 PRO A 298 6.112 2.407 13.336 1.00 0.00 H ATOM 24 N LEU A 299 5.142 5.095 10.129 1.00 15.00 N ATOM 25 CA LEU A 299 5.162 5.176 8.678 1.00 15.00 C ATOM 26 C LEU A 299 6.287 6.099 8.219 1.00 15.00 C ATOM 27 O LEU A 299 6.411 7.222 8.712 1.00 15.00 O ATOM 28 CB LEU A 299 3.822 5.714 8.172 1.00 15.00 C ATOM 29 CG LEU A 299 3.673 5.776 6.652 1.00 15.00 C ATOM 30 CD1 LEU A 299 3.534 4.378 6.071 1.00 15.00 C ATOM 31 CD2 LEU A 299 2.484 6.644 6.273 1.00 15.00 C ATOM 32 HA LEU A 299 5.331 4.179 8.272 1.00 0.00 H ATOM 33 HB2 LEU A 299 3.032 5.072 8.562 1.00 0.00 H ATOM 34 HB3 LEU A 299 3.695 6.723 8.564 1.00 0.00 H ATOM 35 HG LEU A 299 4.572 6.227 6.232 1.00 0.00 H ATOM 36 HD21 LEU A 299 1.576 6.222 6.703 1.00 0.00 H ATOM 37 HD22 LEU A 299 2.635 7.653 6.658 1.00 0.00 H ATOM 38 HD23 LEU A 299 2.392 6.678 5.187 1.00 0.00 H ATOM 39 HD11 LEU A 299 4.421 3.794 6.316 1.00 0.00 H ATOM 40 HD12 LEU A 299 2.652 3.896 6.494 1.00 0.00 H ATOM 41 HD13 LEU A 299 3.429 4.445 4.988 1.00 0.00 H ATOM 42 H LEU A 299 4.502 5.720 10.659 1.00 0.00 H ATOM 43 N PRO A 300 7.124 5.643 7.276 1.00 15.00 N ATOM 44 CA PRO A 300 8.172 6.480 6.687 1.00 15.00 C ATOM 45 C PRO A 300 7.566 7.563 5.796 1.00 15.00 C ATOM 46 O PRO A 300 6.620 7.298 5.059 1.00 15.00 O ATOM 47 CB PRO A 300 9.005 5.496 5.851 1.00 15.00 C ATOM 48 CG PRO A 300 8.551 4.133 6.264 1.00 15.00 C ATOM 49 CD PRO A 300 7.126 4.291 6.699 1.00 15.00 C ATOM 50 HA PRO A 300 8.763 7.002 7.439 1.00 0.00 H ATOM 51 HD3 PRO A 300 6.444 4.222 5.852 1.00 0.00 H ATOM 52 HD2 PRO A 300 6.855 3.543 7.444 1.00 0.00 H ATOM 53 HG3 PRO A 300 9.161 3.763 7.088 1.00 0.00 H ATOM 54 HG2 PRO A 300 8.617 3.440 5.425 1.00 0.00 H ATOM 55 HB2 PRO A 300 8.824 5.652 4.787 1.00 0.00 H ATOM 56 HB3 PRO A 300 10.067 5.623 6.060 1.00 0.00 H ATOM 57 N PRO A 301 8.115 8.791 5.837 1.00 15.00 N ATOM 58 CA PRO A 301 7.550 9.947 5.113 1.00 15.00 C ATOM 59 C PRO A 301 7.499 9.757 3.594 1.00 15.00 C ATOM 60 O PRO A 301 6.795 10.483 2.890 1.00 15.00 O ATOM 61 CB PRO A 301 8.495 11.100 5.474 1.00 15.00 C ATOM 62 CG PRO A 301 9.203 10.653 6.709 1.00 15.00 C ATOM 63 CD PRO A 301 9.319 9.161 6.600 1.00 15.00 C ATOM 64 HA PRO A 301 6.512 10.114 5.399 1.00 0.00 H ATOM 65 HD3 PRO A 301 10.225 8.876 6.065 1.00 0.00 H ATOM 66 HD2 PRO A 301 9.318 8.694 7.585 1.00 0.00 H ATOM 67 HG3 PRO A 301 8.629 10.925 7.595 1.00 0.00 H ATOM 68 HG2 PRO A 301 10.192 11.107 6.765 1.00 0.00 H ATOM 69 HB2 PRO A 301 9.207 11.278 4.668 1.00 0.00 H ATOM 70 HB3 PRO A 301 7.930 12.012 5.666 1.00 0.00 H ATOM 71 N GLY A 302 8.259 8.796 3.095 1.00 15.00 N ATOM 72 CA GLY A 302 8.264 8.505 1.675 1.00 15.00 C ATOM 73 C GLY A 302 7.201 7.492 1.297 1.00 15.00 C ATOM 74 O GLY A 302 6.887 7.314 0.117 1.00 15.00 O ATOM 75 HA3 GLY A 302 9.241 8.108 1.401 1.00 0.00 H ATOM 76 HA2 GLY A 302 8.081 9.429 1.126 1.00 0.00 H ATOM 77 H GLY A 302 8.863 8.240 3.733 1.00 0.00 H ATOM 78 N TRP A 303 6.664 6.819 2.304 1.00 15.00 N ATOM 79 CA TRP A 303 5.709 5.740 2.103 1.00 15.00 C ATOM 80 C TRP A 303 4.279 6.216 2.286 1.00 15.00 C ATOM 81 O TRP A 303 4.015 7.131 3.067 1.00 15.00 O ATOM 82 CB TRP A 303 5.985 4.604 3.075 1.00 15.00 C ATOM 83 CG TRP A 303 7.026 3.667 2.585 1.00 15.00 C ATOM 84 CD1 TRP A 303 8.376 3.811 2.695 1.00 15.00 C ATOM 85 CD2 TRP A 303 6.803 2.435 1.899 1.00 15.00 C ATOM 86 NE1 TRP A 303 9.005 2.738 2.128 1.00 15.00 N ATOM 87 CE2 TRP A 303 8.057 1.882 1.633 1.00 15.00 C ATOM 88 CE3 TRP A 303 5.664 1.736 1.485 1.00 15.00 C ATOM 89 CZ2 TRP A 303 8.203 0.677 0.979 1.00 15.00 C ATOM 90 CZ3 TRP A 303 5.821 0.534 0.836 1.00 15.00 C ATOM 91 CH2 TRP A 303 7.082 0.015 0.590 1.00 15.00 C ATOM 92 HA TRP A 303 5.828 5.389 1.078 1.00 0.00 H ATOM 93 HB2 TRP A 303 6.317 5.029 4.022 1.00 0.00 H ATOM 94 HB3 TRP A 303 5.061 4.047 3.232 1.00 0.00 H ATOM 95 HE1 TRP A 303 10.034 2.595 2.080 1.00 0.00 H ATOM 96 HD1 TRP A 303 8.880 4.656 3.165 1.00 0.00 H ATOM 97 HZ2 TRP A 303 9.193 0.266 0.779 1.00 0.00 H ATOM 98 HH2 TRP A 303 7.176 -0.941 0.075 1.00 0.00 H ATOM 99 HZ3 TRP A 303 4.940 -0.019 0.510 1.00 0.00 H ATOM 100 HE3 TRP A 303 4.668 2.138 1.674 1.00 0.00 H ATOM 101 H TRP A 303 6.936 7.072 3.276 1.00 0.00 H ATOM 102 N GLU A 304 3.354 5.579 1.579 1.00 15.00 N ATOM 103 CA GLU A 304 1.938 5.946 1.682 1.00 15.00 C ATOM 104 C GLU A 304 1.094 4.712 2.000 1.00 15.00 C ATOM 105 O GLU A 304 1.094 3.746 1.252 1.00 15.00 O ATOM 106 CB GLU A 304 1.488 6.622 0.384 1.00 15.00 C ATOM 107 CG GLU A 304 2.083 8.006 0.200 1.00 15.00 C ATOM 108 CD GLU A 304 1.348 9.086 0.976 1.00 15.00 C ATOM 109 OE1 GLU A 304 1.367 9.061 2.223 1.00 15.00 O ATOM 110 OE2 GLU A 304 0.772 9.988 0.330 1.00 15.00 O ATOM 111 HA GLU A 304 1.801 6.655 2.499 1.00 0.00 H ATOM 112 HB2 GLU A 304 1.792 5.998 -0.457 1.00 0.00 H ATOM 113 HB3 GLU A 304 0.402 6.709 0.396 1.00 0.00 H ATOM 114 HG2 GLU A 304 3.120 7.984 0.535 1.00 0.00 H ATOM 115 HG3 GLU A 304 2.050 8.259 -0.860 1.00 0.00 H ATOM 116 H GLU A 304 3.638 4.807 0.942 1.00 0.00 H ATOM 117 N ILE A 305 0.372 4.744 3.113 1.00 15.00 N ATOM 118 CA ILE A 305 -0.278 3.540 3.627 1.00 15.00 C ATOM 119 C ILE A 305 -1.808 3.594 3.535 1.00 15.00 C ATOM 120 O ILE A 305 -2.435 4.563 3.969 1.00 15.00 O ATOM 121 CB ILE A 305 0.128 3.282 5.100 1.00 15.00 C ATOM 122 CG1 ILE A 305 -0.588 2.043 5.651 1.00 15.00 C ATOM 123 CG2 ILE A 305 -0.175 4.502 5.962 1.00 15.00 C ATOM 124 CD1 ILE A 305 -0.203 1.702 7.075 1.00 15.00 C ATOM 125 HA ILE A 305 0.065 2.724 2.992 1.00 0.00 H ATOM 126 HB ILE A 305 1.202 3.098 5.130 1.00 0.00 H ATOM 127 HG12 ILE A 305 -1.663 2.223 5.618 1.00 0.00 H ATOM 128 HG13 ILE A 305 -0.344 1.192 5.015 1.00 0.00 H ATOM 129 HD11 ILE A 305 0.868 1.507 7.124 1.00 0.00 H ATOM 130 HD12 ILE A 305 -0.452 2.539 7.728 1.00 0.00 H ATOM 131 HD13 ILE A 305 -0.750 0.815 7.395 1.00 0.00 H ATOM 132 HG21 ILE A 305 0.384 5.359 5.586 1.00 0.00 H ATOM 133 HG22 ILE A 305 -1.243 4.717 5.922 1.00 0.00 H ATOM 134 HG23 ILE A 305 0.118 4.299 6.992 1.00 0.00 H ATOM 135 H ILE A 305 0.267 5.641 3.628 1.00 0.00 H ATOM 136 N ARG A 306 -2.401 2.548 2.949 1.00 15.00 N ATOM 137 CA ARG A 306 -3.841 2.314 3.044 1.00 15.00 C ATOM 138 C ARG A 306 -4.124 0.814 3.098 1.00 15.00 C ATOM 139 O ARG A 306 -3.376 0.013 2.539 1.00 15.00 O ATOM 140 CB ARG A 306 -4.629 2.919 1.877 1.00 15.00 C ATOM 141 CG ARG A 306 -4.544 4.429 1.754 1.00 15.00 C ATOM 142 CD ARG A 306 -5.819 4.997 1.149 1.00 15.00 C ATOM 143 NE ARG A 306 -6.902 5.037 2.138 1.00 15.00 N ATOM 144 CZ ARG A 306 -7.845 4.099 2.271 1.00 15.00 C ATOM 145 NH1 ARG A 306 -7.929 3.107 1.397 1.00 15.00 N ATOM 146 NH2 ARG A 306 -8.730 4.174 3.258 1.00 15.00 N ATOM 147 HA ARG A 306 -4.171 2.808 3.958 1.00 0.00 H ATOM 148 HB2 ARG A 306 -4.251 2.483 0.952 1.00 0.00 H ATOM 149 HB3 ARG A 306 -5.678 2.649 2.002 1.00 0.00 H ATOM 150 HG2 ARG A 306 -4.395 4.860 2.744 1.00 0.00 H ATOM 151 HG3 ARG A 306 -3.699 4.688 1.116 1.00 0.00 H ATOM 152 HD2 ARG A 306 -6.125 4.371 0.311 1.00 0.00 H ATOM 153 HD3 ARG A 306 -5.624 6.009 0.793 1.00 0.00 H ATOM 154 HE ARG A 306 -6.939 5.853 2.781 1.00 0.00 H ATOM 155 HH12 ARG A 306 -8.665 2.380 1.505 1.00 0.00 H ATOM 156 HH11 ARG A 306 -7.259 3.056 0.603 1.00 0.00 H ATOM 157 HH22 ARG A 306 -9.462 3.442 3.357 1.00 0.00 H ATOM 158 HH21 ARG A 306 -8.691 4.965 3.932 1.00 0.00 H ATOM 159 H ARG A 306 -1.818 1.878 2.407 1.00 0.00 H ATOM 160 N ASN A 307 -5.206 0.446 3.768 1.00 15.00 N ATOM 161 CA ASN A 307 -5.639 -0.948 3.851 1.00 15.00 C ATOM 162 C ASN A 307 -6.984 -1.096 3.133 1.00 15.00 C ATOM 163 O ASN A 307 -7.847 -0.234 3.274 1.00 15.00 O ATOM 164 CB ASN A 307 -5.774 -1.348 5.332 1.00 15.00 C ATOM 165 CG ASN A 307 -5.974 -2.842 5.557 1.00 15.00 C ATOM 166 OD1 ASN A 307 -6.535 -3.551 4.727 1.00 15.00 O ATOM 167 ND2 ASN A 307 -5.517 -3.332 6.698 1.00 15.00 N ATOM 168 HA ASN A 307 -4.907 -1.600 3.374 1.00 0.00 H ATOM 169 HB2 ASN A 307 -4.868 -1.041 5.854 1.00 0.00 H ATOM 170 HB3 ASN A 307 -6.630 -0.821 5.753 1.00 0.00 H ATOM 171 HD22 ASN A 307 -5.046 -2.705 7.381 1.00 0.00 H ATOM 172 HD21 ASN A 307 -5.629 -4.344 6.911 1.00 0.00 H ATOM 173 H ASN A 307 -5.768 1.175 4.252 1.00 0.00 H ATOM 174 N THR A 308 -7.171 -2.189 2.393 1.00 15.00 N ATOM 175 CA THR A 308 -8.429 -2.425 1.685 1.00 15.00 C ATOM 176 C THR A 308 -9.391 -3.187 2.580 1.00 15.00 C ATOM 177 O THR A 308 -8.964 -4.016 3.395 1.00 15.00 O ATOM 178 CB THR A 308 -8.253 -3.246 0.377 1.00 15.00 C ATOM 179 OG1 THR A 308 -7.330 -4.330 0.577 1.00 15.00 O ATOM 180 CG2 THR A 308 -7.794 -2.384 -0.793 1.00 15.00 C ATOM 181 HA THR A 308 -8.815 -1.440 1.422 1.00 0.00 H ATOM 182 HB THR A 308 -9.234 -3.648 0.125 1.00 0.00 H ATOM 183 HG1 THR A 308 -6.450 -3.967 0.848 1.00 0.00 H ATOM 184 HG23 THR A 308 -8.499 -1.565 -0.938 1.00 0.00 H ATOM 185 HG21 THR A 308 -6.805 -1.980 -0.579 1.00 0.00 H ATOM 186 HG22 THR A 308 -7.752 -2.993 -1.696 1.00 0.00 H ATOM 187 H THR A 308 -6.406 -2.889 2.317 1.00 0.00 H ATOM 188 N ALA A 309 -10.685 -2.930 2.395 1.00 15.00 N ATOM 189 CA ALA A 309 -11.737 -3.534 3.213 1.00 15.00 C ATOM 190 C ALA A 309 -11.750 -5.056 3.082 1.00 15.00 C ATOM 191 O ALA A 309 -12.371 -5.755 3.882 1.00 15.00 O ATOM 192 CB ALA A 309 -13.093 -2.955 2.835 1.00 15.00 C ATOM 193 HA ALA A 309 -11.526 -3.297 4.256 1.00 0.00 H ATOM 194 HB1 ALA A 309 -13.085 -1.878 3.000 1.00 0.00 H ATOM 195 HB2 ALA A 309 -13.294 -3.161 1.784 1.00 0.00 H ATOM 196 HB3 ALA A 309 -13.867 -3.413 3.451 1.00 0.00 H ATOM 197 H ALA A 309 -10.959 -2.272 1.637 1.00 0.00 H ATOM 198 N THR A 310 -11.064 -5.564 2.065 1.00 15.00 N ATOM 199 CA THR A 310 -10.915 -6.998 1.879 1.00 15.00 C ATOM 200 C THR A 310 -9.995 -7.585 2.957 1.00 15.00 C ATOM 201 O THR A 310 -9.977 -8.793 3.187 1.00 15.00 O ATOM 202 CB THR A 310 -10.326 -7.304 0.489 1.00 15.00 C ATOM 203 OG1 THR A 310 -10.851 -6.379 -0.476 1.00 15.00 O ATOM 204 CG2 THR A 310 -10.652 -8.727 0.059 1.00 15.00 C ATOM 205 HA THR A 310 -11.902 -7.453 1.959 1.00 0.00 H ATOM 206 HB THR A 310 -9.243 -7.200 0.548 1.00 0.00 H ATOM 207 HG1 THR A 310 -10.469 -6.581 -1.367 1.00 0.00 H ATOM 208 HG23 THR A 310 -10.253 -9.427 0.793 1.00 0.00 H ATOM 209 HG21 THR A 310 -11.733 -8.846 -0.008 1.00 0.00 H ATOM 210 HG22 THR A 310 -10.203 -8.923 -0.914 1.00 0.00 H ATOM 211 H THR A 310 -10.621 -4.917 1.382 1.00 0.00 H ATOM 212 N GLY A 311 -9.245 -6.713 3.622 1.00 15.00 N ATOM 213 CA GLY A 311 -8.316 -7.154 4.644 1.00 15.00 C ATOM 214 C GLY A 311 -6.912 -7.330 4.102 1.00 15.00 C ATOM 215 O GLY A 311 -6.216 -8.277 4.461 1.00 15.00 O ATOM 216 HA3 GLY A 311 -8.660 -8.108 5.044 1.00 0.00 H ATOM 217 HA2 GLY A 311 -8.294 -6.413 5.443 1.00 0.00 H ATOM 218 H GLY A 311 -9.326 -5.699 3.406 1.00 0.00 H ATOM 219 N ARG A 312 -6.492 -6.415 3.235 1.00 15.00 N ATOM 220 CA ARG A 312 -5.167 -6.497 2.618 1.00 15.00 C ATOM 221 C ARG A 312 -4.529 -5.119 2.600 1.00 15.00 C ATOM 222 O ARG A 312 -5.186 -4.144 2.236 1.00 15.00 O ATOM 223 CB ARG A 312 -5.250 -6.989 1.177 1.00 15.00 C ATOM 224 CG ARG A 312 -6.077 -8.231 0.942 1.00 15.00 C ATOM 225 CD ARG A 312 -6.343 -8.390 -0.543 1.00 15.00 C ATOM 226 NE ARG A 312 -7.331 -7.419 -1.023 1.00 15.00 N ATOM 227 CZ ARG A 312 -7.835 -7.407 -2.259 1.00 15.00 C ATOM 228 NH1 ARG A 312 -7.409 -8.272 -3.171 1.00 15.00 N ATOM 229 NH2 ARG A 312 -8.766 -6.519 -2.588 1.00 15.00 N ATOM 230 HA ARG A 312 -4.576 -7.200 3.205 1.00 0.00 H ATOM 231 HB2 ARG A 312 -5.677 -6.186 0.576 1.00 0.00 H ATOM 232 HB3 ARG A 312 -4.235 -7.196 0.837 1.00 0.00 H ATOM 233 HG2 ARG A 312 -5.536 -9.103 1.310 1.00 0.00 H ATOM 234 HG3 ARG A 312 -7.025 -8.143 1.473 1.00 0.00 H ATOM 235 HD2 ARG A 312 -6.717 -9.397 -0.730 1.00 0.00 H ATOM 236 HD3 ARG A 312 -5.410 -8.244 -1.087 1.00 0.00 H ATOM 237 HE ARG A 312 -7.661 -6.692 -0.357 1.00 0.00 H ATOM 238 HH12 ARG A 312 -7.808 -8.254 -4.131 1.00 0.00 H ATOM 239 HH11 ARG A 312 -6.676 -8.968 -2.926 1.00 0.00 H ATOM 240 HH22 ARG A 312 -9.159 -6.510 -3.551 1.00 0.00 H ATOM 241 HH21 ARG A 312 -9.103 -5.833 -1.883 1.00 0.00 H ATOM 242 H ARG A 312 -7.119 -5.622 2.989 1.00 0.00 H ATOM 243 N VAL A 313 -3.251 -5.030 2.928 1.00 15.00 N ATOM 244 CA VAL A 313 -2.608 -3.730 3.014 1.00 15.00 C ATOM 245 C VAL A 313 -1.683 -3.476 1.811 1.00 15.00 C ATOM 246 O VAL A 313 -0.877 -4.318 1.439 1.00 15.00 O ATOM 247 CB VAL A 313 -1.816 -3.571 4.323 1.00 15.00 C ATOM 248 CG1 VAL A 313 -1.649 -2.098 4.657 1.00 15.00 C ATOM 249 CG2 VAL A 313 -2.501 -4.308 5.465 1.00 15.00 C ATOM 250 HA VAL A 313 -3.406 -2.988 3.002 1.00 0.00 H ATOM 251 HB VAL A 313 -0.829 -4.012 4.185 1.00 0.00 H ATOM 252 HG11 VAL A 313 -1.110 -1.603 3.850 1.00 0.00 H ATOM 253 HG12 VAL A 313 -2.631 -1.640 4.775 1.00 0.00 H ATOM 254 HG13 VAL A 313 -1.087 -1.999 5.586 1.00 0.00 H ATOM 255 HG21 VAL A 313 -3.502 -3.902 5.609 1.00 0.00 H ATOM 256 HG22 VAL A 313 -2.569 -5.368 5.222 1.00 0.00 H ATOM 257 HG23 VAL A 313 -1.921 -4.179 6.379 1.00 0.00 H ATOM 258 H VAL A 313 -2.705 -5.893 3.125 1.00 0.00 H ATOM 259 N TYR A 314 -1.806 -2.292 1.232 1.00 15.00 N ATOM 260 CA TYR A 314 -1.117 -1.899 0.033 1.00 15.00 C ATOM 261 C TYR A 314 -0.537 -0.509 0.260 1.00 15.00 C ATOM 262 O TYR A 314 -1.264 0.461 0.484 1.00 15.00 O ATOM 263 CB TYR A 314 -2.081 -1.895 -1.172 1.00 15.00 C ATOM 264 CG TYR A 314 -3.270 -0.965 -1.004 1.00 15.00 C ATOM 265 CD1 TYR A 314 -4.297 -1.278 -0.123 1.00 15.00 C ATOM 266 CD2 TYR A 314 -3.352 0.238 -1.703 1.00 15.00 C ATOM 267 CE1 TYR A 314 -5.366 -0.427 0.056 1.00 15.00 C ATOM 268 CE2 TYR A 314 -4.426 1.093 -1.524 1.00 15.00 C ATOM 269 CZ TYR A 314 -5.427 0.752 -0.640 1.00 15.00 C ATOM 270 OH TYR A 314 -6.499 1.588 -0.447 1.00 15.00 O ATOM 271 HA TYR A 314 -0.319 -2.607 -0.190 1.00 0.00 H ATOM 272 HB3 TYR A 314 -2.455 -2.909 -1.316 1.00 0.00 H ATOM 273 HB2 TYR A 314 -1.524 -1.585 -2.056 1.00 0.00 H ATOM 274 HD2 TYR A 314 -2.559 0.509 -2.400 1.00 0.00 H ATOM 275 HE2 TYR A 314 -4.480 2.030 -2.079 1.00 0.00 H ATOM 276 HE1 TYR A 314 -6.163 -0.692 0.751 1.00 0.00 H ATOM 277 HD1 TYR A 314 -4.257 -2.213 0.436 1.00 0.00 H ATOM 278 HH TYR A 314 -7.114 1.186 0.217 1.00 0.00 H ATOM 279 H TYR A 314 -2.444 -1.600 1.674 1.00 0.00 H ATOM 280 N PHE A 315 0.765 -0.423 0.274 1.00 15.00 N ATOM 281 CA PHE A 315 1.427 0.845 0.456 1.00 15.00 C ATOM 282 C PHE A 315 1.837 1.387 -0.893 1.00 15.00 C ATOM 283 O PHE A 315 2.607 0.760 -1.604 1.00 15.00 O ATOM 284 CB PHE A 315 2.670 0.695 1.323 1.00 15.00 C ATOM 285 CG PHE A 315 2.429 0.223 2.728 1.00 15.00 C ATOM 286 CD1 PHE A 315 1.783 -0.974 2.974 1.00 15.00 C ATOM 287 CD2 PHE A 315 2.879 0.969 3.804 1.00 15.00 C ATOM 288 CE1 PHE A 315 1.587 -1.417 4.262 1.00 15.00 C ATOM 289 CE2 PHE A 315 2.692 0.524 5.098 1.00 15.00 C ATOM 290 CZ PHE A 315 2.043 -0.672 5.324 1.00 15.00 C ATOM 291 HA PHE A 315 0.735 1.526 0.951 1.00 0.00 H ATOM 292 HB2 PHE A 315 3.333 -0.021 0.838 1.00 0.00 H ATOM 293 HB3 PHE A 315 3.162 1.666 1.375 1.00 0.00 H ATOM 294 HD2 PHE A 315 3.386 1.918 3.628 1.00 0.00 H ATOM 295 HE2 PHE A 315 3.056 1.116 5.938 1.00 0.00 H ATOM 296 HZ PHE A 315 1.892 -1.026 6.344 1.00 0.00 H ATOM 297 HE1 PHE A 315 1.070 -2.360 4.441 1.00 0.00 H ATOM 298 HD1 PHE A 315 1.425 -1.574 2.138 1.00 0.00 H ATOM 299 H PHE A 315 1.335 -1.284 0.152 1.00 0.00 H ATOM 300 N VAL A 316 1.340 2.543 -1.251 1.00 15.00 N ATOM 301 CA VAL A 316 1.721 3.124 -2.506 1.00 15.00 C ATOM 302 C VAL A 316 2.960 3.996 -2.305 1.00 15.00 C ATOM 303 O VAL A 316 2.975 4.882 -1.449 1.00 15.00 O ATOM 304 CB VAL A 316 0.576 3.933 -3.164 1.00 15.00 C ATOM 305 CG1 VAL A 316 -0.438 2.993 -3.795 1.00 15.00 C ATOM 306 CG2 VAL A 316 -0.126 4.840 -2.170 1.00 15.00 C ATOM 307 HA VAL A 316 1.951 2.310 -3.194 1.00 0.00 H ATOM 308 HB VAL A 316 1.027 4.561 -3.932 1.00 0.00 H ATOM 309 HG11 VAL A 316 0.054 2.388 -4.556 1.00 0.00 H ATOM 310 HG12 VAL A 316 -0.856 2.343 -3.026 1.00 0.00 H ATOM 311 HG13 VAL A 316 -1.236 3.577 -4.253 1.00 0.00 H ATOM 312 HG21 VAL A 316 -0.552 4.237 -1.368 1.00 0.00 H ATOM 313 HG22 VAL A 316 0.593 5.545 -1.753 1.00 0.00 H ATOM 314 HG23 VAL A 316 -0.921 5.387 -2.677 1.00 0.00 H ATOM 315 H VAL A 316 0.671 3.039 -0.628 1.00 0.00 H ATOM 316 N ASP A 317 4.026 3.723 -3.051 1.00 15.00 N ATOM 317 CA ASP A 317 5.223 4.522 -2.948 1.00 15.00 C ATOM 318 C ASP A 317 5.108 5.652 -3.934 1.00 15.00 C ATOM 319 O ASP A 317 4.927 5.408 -5.127 1.00 15.00 O ATOM 320 CB ASP A 317 6.489 3.726 -3.295 1.00 15.00 C ATOM 321 CG ASP A 317 6.419 2.261 -2.944 1.00 15.00 C ATOM 322 OD1 ASP A 317 5.812 1.494 -3.718 1.00 15.00 O ATOM 323 OD2 ASP A 317 7.015 1.871 -1.925 1.00 15.00 O ATOM 324 HA ASP A 317 5.311 4.869 -1.918 1.00 0.00 H ATOM 325 HB2 ASP A 317 6.663 3.812 -4.368 1.00 0.00 H ATOM 326 HB3 ASP A 317 7.328 4.166 -2.756 1.00 0.00 H ATOM 327 H ASP A 317 3.997 2.924 -3.716 1.00 0.00 H ATOM 328 N HIS A 318 5.193 6.883 -3.452 1.00 15.00 N ATOM 329 CA HIS A 318 5.224 8.032 -4.345 1.00 15.00 C ATOM 330 C HIS A 318 6.584 8.103 -5.027 1.00 15.00 C ATOM 331 O HIS A 318 6.766 8.824 -6.004 1.00 15.00 O ATOM 332 CB HIS A 318 4.927 9.337 -3.602 1.00 15.00 C ATOM 333 CG HIS A 318 3.505 9.477 -3.127 1.00 15.00 C ATOM 334 ND1 HIS A 318 2.450 8.728 -3.618 1.00 15.00 N ATOM 335 CD2 HIS A 318 2.969 10.296 -2.193 1.00 15.00 C ATOM 336 CE1 HIS A 318 1.340 9.084 -3.003 1.00 15.00 C ATOM 337 NE2 HIS A 318 1.621 10.033 -2.129 1.00 15.00 N ATOM 338 HA HIS A 318 4.443 7.906 -5.095 1.00 0.00 H ATOM 339 HB2 HIS A 318 5.583 9.391 -2.733 1.00 0.00 H ATOM 340 HB3 HIS A 318 5.145 10.168 -4.273 1.00 0.00 H ATOM 341 HD2 HIS A 318 3.509 11.032 -1.598 1.00 0.00 H ATOM 342 HE1 HIS A 318 0.351 8.664 -3.186 1.00 0.00 H ATOM 343 H HIS A 318 5.238 7.030 -2.423 1.00 0.00 H ATOM 344 N ASN A 319 7.536 7.351 -4.477 1.00 15.00 N ATOM 345 CA ASN A 319 8.880 7.255 -5.036 1.00 15.00 C ATOM 346 C ASN A 319 8.844 6.559 -6.393 1.00 15.00 C ATOM 347 O ASN A 319 9.176 7.150 -7.417 1.00 15.00 O ATOM 348 CB ASN A 319 9.808 6.475 -4.089 1.00 15.00 C ATOM 349 CG ASN A 319 9.726 6.952 -2.650 1.00 15.00 C ATOM 350 OD1 ASN A 319 10.400 7.901 -2.256 1.00 15.00 O ATOM 351 ND2 ASN A 319 8.919 6.273 -1.845 1.00 15.00 N ATOM 352 HA ASN A 319 9.265 8.267 -5.159 1.00 0.00 H ATOM 353 HB2 ASN A 319 9.532 5.421 -4.122 1.00 0.00 H ATOM 354 HB3 ASN A 319 10.835 6.591 -4.435 1.00 0.00 H ATOM 355 HD22 ASN A 319 8.365 5.475 -2.217 1.00 0.00 H ATOM 356 HD21 ASN A 319 8.841 6.538 -0.842 1.00 0.00 H ATOM 357 H ASN A 319 7.313 6.812 -3.616 1.00 0.00 H ATOM 358 N ASN A 320 8.422 5.299 -6.393 1.00 15.00 N ATOM 359 CA ASN A 320 8.395 4.498 -7.616 1.00 15.00 C ATOM 360 C ASN A 320 7.029 4.589 -8.296 1.00 15.00 C ATOM 361 O ASN A 320 6.877 4.225 -9.462 1.00 15.00 O ATOM 362 CB ASN A 320 8.740 3.038 -7.295 1.00 15.00 C ATOM 363 CG ASN A 320 8.938 2.186 -8.537 1.00 15.00 C ATOM 364 OD1 ASN A 320 8.000 1.570 -9.040 1.00 15.00 O ATOM 365 ND2 ASN A 320 10.164 2.137 -9.034 1.00 15.00 N ATOM 366 HA ASN A 320 9.141 4.893 -8.305 1.00 0.00 H ATOM 367 HB2 ASN A 320 9.660 3.019 -6.711 1.00 0.00 H ATOM 368 HB3 ASN A 320 7.928 2.611 -6.706 1.00 0.00 H ATOM 369 HD22 ASN A 320 10.931 2.673 -8.580 1.00 0.00 H ATOM 370 HD21 ASN A 320 10.360 1.563 -9.879 1.00 0.00 H ATOM 371 H ASN A 320 8.103 4.872 -5.500 1.00 0.00 H ATOM 372 N ARG A 321 6.045 5.083 -7.545 1.00 15.00 N ATOM 373 CA ARG A 321 4.664 5.219 -8.017 1.00 15.00 C ATOM 374 C ARG A 321 4.018 3.853 -8.223 1.00 15.00 C ATOM 375 O ARG A 321 3.334 3.612 -9.218 1.00 15.00 O ATOM 376 CB ARG A 321 4.591 6.057 -9.295 1.00 15.00 C ATOM 377 CG ARG A 321 4.929 7.523 -9.079 1.00 15.00 C ATOM 378 CD ARG A 321 4.870 8.301 -10.380 1.00 15.00 C ATOM 379 NE ARG A 321 3.507 8.434 -10.902 1.00 15.00 N ATOM 380 CZ ARG A 321 3.059 7.786 -11.981 1.00 15.00 C ATOM 381 NH1 ARG A 321 3.818 6.874 -12.575 1.00 15.00 N ATOM 382 NH2 ARG A 321 1.842 8.031 -12.453 1.00 15.00 N ATOM 383 HA ARG A 321 4.103 5.744 -7.244 1.00 0.00 H ATOM 384 HB2 ARG A 321 5.293 5.644 -10.019 1.00 0.00 H ATOM 385 HB3 ARG A 321 3.579 5.991 -9.694 1.00 0.00 H ATOM 386 HG2 ARG A 321 4.215 7.952 -8.376 1.00 0.00 H ATOM 387 HG3 ARG A 321 5.935 7.598 -8.665 1.00 0.00 H ATOM 388 HD2 ARG A 321 5.479 7.785 -11.122 1.00 0.00 H ATOM 389 HD3 ARG A 321 5.276 9.298 -10.209 1.00 0.00 H ATOM 390 HE ARG A 321 2.851 9.069 -10.404 1.00 0.00 H ATOM 391 HH12 ARG A 321 3.466 6.371 -13.415 1.00 0.00 H ATOM 392 HH11 ARG A 321 4.765 6.662 -12.201 1.00 0.00 H ATOM 393 HH22 ARG A 321 1.498 7.524 -13.293 1.00 0.00 H ATOM 394 HH21 ARG A 321 1.233 8.730 -11.982 1.00 0.00 H ATOM 395 H ARG A 321 6.268 5.387 -6.576 1.00 0.00 H ATOM 396 N THR A 322 4.210 2.980 -7.248 1.00 15.00 N ATOM 397 CA THR A 322 3.665 1.623 -7.307 1.00 15.00 C ATOM 398 C THR A 322 2.923 1.282 -6.009 1.00 15.00 C ATOM 399 O THR A 322 3.243 1.828 -4.957 1.00 15.00 O ATOM 400 CB THR A 322 4.787 0.595 -7.581 1.00 15.00 C ATOM 401 OG1 THR A 322 5.450 0.931 -8.808 1.00 15.00 O ATOM 402 CG2 THR A 322 4.239 -0.823 -7.688 1.00 15.00 C ATOM 403 HA THR A 322 2.952 1.577 -8.130 1.00 0.00 H ATOM 404 HB THR A 322 5.484 0.630 -6.744 1.00 0.00 H ATOM 405 HG1 THR A 322 5.842 1.837 -8.733 1.00 0.00 H ATOM 406 HG23 THR A 322 3.733 -1.087 -6.759 1.00 0.00 H ATOM 407 HG21 THR A 322 3.532 -0.876 -8.516 1.00 0.00 H ATOM 408 HG22 THR A 322 5.061 -1.516 -7.865 1.00 0.00 H ATOM 409 H THR A 322 4.764 3.266 -6.416 1.00 0.00 H ATOM 410 N THR A 323 1.904 0.424 -6.089 1.00 15.00 N ATOM 411 CA THR A 323 1.198 -0.022 -4.891 1.00 15.00 C ATOM 412 C THR A 323 1.804 -1.327 -4.368 1.00 15.00 C ATOM 413 O THR A 323 2.275 -2.159 -5.145 1.00 15.00 O ATOM 414 CB THR A 323 -0.319 -0.187 -5.134 1.00 15.00 C ATOM 415 OG1 THR A 323 -0.991 -0.435 -3.895 1.00 15.00 O ATOM 416 CG2 THR A 323 -0.620 -1.317 -6.100 1.00 15.00 C ATOM 417 HA THR A 323 1.320 0.754 -4.136 1.00 0.00 H ATOM 418 HB THR A 323 -0.678 0.742 -5.576 1.00 0.00 H ATOM 419 HG1 THR A 323 -1.961 -0.539 -4.062 1.00 0.00 H ATOM 420 HG23 THR A 323 -0.110 -1.131 -7.045 1.00 0.00 H ATOM 421 HG21 THR A 323 -0.271 -2.258 -5.676 1.00 0.00 H ATOM 422 HG22 THR A 323 -1.695 -1.371 -6.271 1.00 0.00 H ATOM 423 H THR A 323 1.608 0.067 -7.020 1.00 0.00 H ATOM 424 N GLN A 324 1.808 -1.492 -3.050 1.00 15.00 N ATOM 425 CA GLN A 324 2.513 -2.603 -2.420 1.00 15.00 C ATOM 426 C GLN A 324 1.625 -3.404 -1.470 1.00 15.00 C ATOM 427 O GLN A 324 1.501 -3.053 -0.304 1.00 15.00 O ATOM 428 CB GLN A 324 3.727 -2.090 -1.623 1.00 15.00 C ATOM 429 CG GLN A 324 4.768 -1.353 -2.448 1.00 15.00 C ATOM 430 CD GLN A 324 5.532 -2.270 -3.388 1.00 15.00 C ATOM 431 OE1 GLN A 324 6.580 -2.815 -3.035 1.00 15.00 O ATOM 432 NE2 GLN A 324 5.006 -2.464 -4.585 1.00 15.00 N ATOM 433 HA GLN A 324 2.830 -3.257 -3.232 1.00 0.00 H ATOM 434 HB2 GLN A 324 3.364 -1.411 -0.851 1.00 0.00 H ATOM 435 HB3 GLN A 324 4.211 -2.947 -1.154 1.00 0.00 H ATOM 436 HG2 GLN A 324 4.266 -0.588 -3.040 1.00 0.00 H ATOM 437 HG3 GLN A 324 5.478 -0.879 -1.770 1.00 0.00 H ATOM 438 HE22 GLN A 324 4.120 -1.987 -4.847 1.00 0.00 H ATOM 439 HE21 GLN A 324 5.478 -3.094 -5.265 1.00 0.00 H ATOM 440 H GLN A 324 1.296 -0.812 -2.452 1.00 0.00 H ATOM 441 N PHE A 325 1.008 -4.477 -1.968 1.00 15.00 N ATOM 442 CA PHE A 325 0.438 -5.509 -1.086 1.00 15.00 C ATOM 443 C PHE A 325 1.566 -6.230 -0.396 1.00 15.00 C ATOM 444 O PHE A 325 1.384 -7.086 0.466 1.00 15.00 O ATOM 445 CB PHE A 325 -0.445 -6.501 -1.829 1.00 15.00 C ATOM 446 CG PHE A 325 -1.882 -6.115 -1.772 1.00 15.00 C ATOM 447 CD1 PHE A 325 -2.401 -5.504 -0.638 1.00 15.00 C ATOM 448 CD2 PHE A 325 -2.715 -6.346 -2.847 1.00 15.00 C ATOM 449 CE1 PHE A 325 -3.729 -5.129 -0.604 1.00 15.00 C ATOM 450 CE2 PHE A 325 -4.042 -5.978 -2.809 1.00 15.00 C ATOM 451 CZ PHE A 325 -4.549 -5.366 -1.689 1.00 15.00 C ATOM 452 HA PHE A 325 -0.204 -5.012 -0.359 1.00 0.00 H ATOM 453 HB2 PHE A 325 -0.131 -6.540 -2.872 1.00 0.00 H ATOM 454 HB3 PHE A 325 -0.326 -7.486 -1.378 1.00 0.00 H ATOM 455 HD2 PHE A 325 -2.317 -6.827 -3.740 1.00 0.00 H ATOM 456 HE2 PHE A 325 -4.688 -6.172 -3.665 1.00 0.00 H ATOM 457 HZ PHE A 325 -5.597 -5.068 -1.657 1.00 0.00 H ATOM 458 HE1 PHE A 325 -4.132 -4.643 0.284 1.00 0.00 H ATOM 459 HD1 PHE A 325 -1.760 -5.321 0.224 1.00 0.00 H ATOM 460 H PHE A 325 0.928 -4.587 -2.999 1.00 0.00 H ATOM 461 N THR A 326 2.734 -5.909 -0.875 1.00 15.00 N ATOM 462 CA THR A 326 3.962 -6.420 -0.321 1.00 15.00 C ATOM 463 C THR A 326 4.381 -5.420 0.741 1.00 15.00 C ATOM 464 O THR A 326 5.068 -4.436 0.459 1.00 15.00 O ATOM 465 CB THR A 326 5.054 -6.566 -1.398 1.00 15.00 C ATOM 466 OG1 THR A 326 4.547 -7.363 -2.478 1.00 15.00 O ATOM 467 CG2 THR A 326 6.304 -7.223 -0.827 1.00 15.00 C ATOM 468 HA THR A 326 3.818 -7.417 0.095 1.00 0.00 H ATOM 469 HB THR A 326 5.323 -5.572 -1.756 1.00 0.00 H ATOM 470 HG1 THR A 326 5.246 -7.459 -3.172 1.00 0.00 H ATOM 471 HG23 THR A 326 6.689 -6.617 -0.007 1.00 0.00 H ATOM 472 HG21 THR A 326 6.054 -8.218 -0.459 1.00 0.00 H ATOM 473 HG22 THR A 326 7.060 -7.302 -1.608 1.00 0.00 H ATOM 474 H THR A 326 2.782 -5.260 -1.687 1.00 0.00 H ATOM 475 N ASP A 327 3.913 -5.648 1.949 1.00 15.00 N ATOM 476 CA ASP A 327 3.836 -4.606 2.930 1.00 15.00 C ATOM 477 C ASP A 327 4.745 -4.790 4.091 1.00 15.00 C ATOM 478 O ASP A 327 5.099 -5.898 4.499 1.00 15.00 O ATOM 479 CB ASP A 327 2.429 -4.404 3.447 1.00 15.00 C ATOM 480 CG ASP A 327 1.666 -5.692 3.690 1.00 15.00 C ATOM 481 OD1 ASP A 327 2.292 -6.673 4.139 1.00 15.00 O ATOM 482 OD2 ASP A 327 0.440 -5.704 3.496 1.00 15.00 O ATOM 483 HA ASP A 327 4.163 -3.719 2.388 1.00 0.00 H ATOM 484 HB2 ASP A 327 2.485 -3.857 4.388 1.00 0.00 H ATOM 485 HB3 ASP A 327 1.878 -3.812 2.716 1.00 0.00 H ATOM 486 H ASP A 327 3.592 -6.605 2.198 1.00 0.00 H ATOM 487 N PRO A 328 5.126 -3.650 4.630 1.00 15.00 N ATOM 488 CA PRO A 328 5.802 -3.560 5.898 1.00 15.00 C ATOM 489 C PRO A 328 4.844 -4.062 6.985 1.00 15.00 C ATOM 490 O PRO A 328 5.234 -4.305 8.123 1.00 15.00 O ATOM 491 CB PRO A 328 6.137 -2.061 6.025 1.00 15.00 C ATOM 492 CG PRO A 328 5.894 -1.491 4.656 1.00 15.00 C ATOM 493 CD PRO A 328 4.827 -2.326 4.071 1.00 15.00 C ATOM 494 HA PRO A 328 6.707 -4.161 5.990 1.00 0.00 H ATOM 495 HD3 PRO A 328 3.840 -1.980 4.380 1.00 0.00 H ATOM 496 HD2 PRO A 328 4.884 -2.334 2.983 1.00 0.00 H ATOM 497 HG3 PRO A 328 6.799 -1.549 4.052 1.00 0.00 H ATOM 498 HG2 PRO A 328 5.571 -0.452 4.726 1.00 0.00 H ATOM 499 HB2 PRO A 328 5.488 -1.584 6.760 1.00 0.00 H ATOM 500 HB3 PRO A 328 7.178 -1.924 6.318 1.00 0.00 H ATOM 501 N ARG A 329 3.561 -4.169 6.593 1.00 15.00 N ATOM 502 CA ARG A 329 2.517 -4.762 7.421 1.00 15.00 C ATOM 503 C ARG A 329 2.838 -6.219 7.761 1.00 15.00 C ATOM 504 O ARG A 329 3.129 -6.534 8.917 1.00 15.00 O ATOM 505 CB ARG A 329 1.133 -4.664 6.732 1.00 15.00 C ATOM 506 CG ARG A 329 0.394 -3.382 7.075 1.00 15.00 C ATOM 507 CD ARG A 329 0.141 -3.281 8.572 1.00 15.00 C ATOM 508 NE ARG A 329 -0.441 -4.512 9.101 1.00 15.00 N ATOM 509 CZ ARG A 329 0.015 -5.148 10.181 1.00 15.00 C ATOM 510 NH1 ARG A 329 0.988 -4.616 10.915 1.00 15.00 N ATOM 511 NH2 ARG A 329 -0.514 -6.310 10.533 1.00 15.00 N ATOM 512 HA ARG A 329 2.479 -4.195 8.351 1.00 0.00 H ATOM 513 HB2 ARG A 329 1.277 -4.705 5.652 1.00 0.00 H ATOM 514 HB3 ARG A 329 0.525 -5.512 7.048 1.00 0.00 H ATOM 515 HG2 ARG A 329 0.993 -2.529 6.756 1.00 0.00 H ATOM 516 HG3 ARG A 329 -0.561 -3.370 6.550 1.00 0.00 H ATOM 517 HD2 ARG A 329 -0.545 -2.455 8.761 1.00 0.00 H ATOM 518 HD3 ARG A 329 1.087 -3.089 9.079 1.00 0.00 H ATOM 519 HE ARG A 329 -1.261 -4.917 8.605 1.00 0.00 H ATOM 520 HH12 ARG A 329 1.339 -5.118 11.756 1.00 0.00 H ATOM 521 HH11 ARG A 329 1.398 -3.698 10.648 1.00 0.00 H ATOM 522 HH22 ARG A 329 -0.161 -6.809 11.375 1.00 0.00 H ATOM 523 HH21 ARG A 329 -1.283 -6.724 9.968 1.00 0.00 H ATOM 524 H ARG A 329 3.301 -3.811 5.652 1.00 0.00 H ATOM 525 N LEU A 330 2.818 -7.095 6.760 1.00 15.00 N ATOM 526 CA LEU A 330 3.092 -8.513 6.982 1.00 15.00 C ATOM 527 C LEU A 330 4.568 -8.707 7.336 1.00 15.00 C ATOM 528 O LEU A 330 4.962 -9.722 7.915 1.00 15.00 O ATOM 529 CB LEU A 330 2.715 -9.322 5.728 1.00 15.00 C ATOM 530 CG LEU A 330 2.250 -10.771 5.955 1.00 15.00 C ATOM 531 CD1 LEU A 330 3.412 -11.689 6.296 1.00 15.00 C ATOM 532 CD2 LEU A 330 1.192 -10.826 7.047 1.00 15.00 C ATOM 533 HA LEU A 330 2.489 -8.873 7.815 1.00 0.00 H ATOM 534 HB2 LEU A 330 1.908 -8.791 5.222 1.00 0.00 H ATOM 535 HB3 LEU A 330 3.590 -9.353 5.079 1.00 0.00 H ATOM 536 HG LEU A 330 1.813 -11.125 5.021 1.00 0.00 H ATOM 537 HD21 LEU A 330 1.610 -10.438 7.976 1.00 0.00 H ATOM 538 HD22 LEU A 330 0.335 -10.221 6.752 1.00 0.00 H ATOM 539 HD23 LEU A 330 0.876 -11.859 7.193 1.00 0.00 H ATOM 540 HD11 LEU A 330 4.130 -11.684 5.476 1.00 0.00 H ATOM 541 HD12 LEU A 330 3.896 -11.337 7.207 1.00 0.00 H ATOM 542 HD13 LEU A 330 3.040 -12.702 6.448 1.00 0.00 H ATOM 543 H LEU A 330 2.603 -6.763 5.798 1.00 0.00 H ATOM 544 N SER A 331 5.383 -7.720 6.983 1.00 15.00 N ATOM 545 CA SER A 331 6.807 -7.747 7.290 1.00 15.00 C ATOM 546 C SER A 331 7.050 -7.483 8.782 1.00 15.00 C ATOM 547 O SER A 331 8.167 -7.632 9.281 1.00 15.00 O ATOM 548 CB SER A 331 7.547 -6.709 6.436 1.00 15.00 C ATOM 549 OG SER A 331 8.952 -6.877 6.508 1.00 15.00 O ATOM 550 HA SER A 331 7.192 -8.739 7.055 1.00 0.00 H ATOM 551 HB2 SER A 331 7.292 -5.711 6.792 1.00 0.00 H ATOM 552 HB3 SER A 331 7.231 -6.815 5.398 1.00 0.00 H ATOM 553 HG SER A 331 9.248 -6.776 7.447 1.00 0.00 H ATOM 554 H SER A 331 4.993 -6.903 6.472 1.00 0.00 H ATOM 555 N ALA A 332 5.998 -7.083 9.487 1.00 15.00 N ATOM 556 CA ALA A 332 6.097 -6.806 10.911 1.00 15.00 C ATOM 557 C ALA A 332 5.293 -7.818 11.719 1.00 15.00 C ATOM 558 O ALA A 332 5.864 -8.626 12.454 1.00 15.00 O ATOM 559 CB ALA A 332 5.623 -5.392 11.212 1.00 15.00 C ATOM 560 HA ALA A 332 7.144 -6.893 11.201 1.00 0.00 H ATOM 561 HB1 ALA A 332 6.242 -4.679 10.668 1.00 0.00 H ATOM 562 HB2 ALA A 332 4.584 -5.285 10.901 1.00 0.00 H ATOM 563 HB3 ALA A 332 5.704 -5.203 12.282 1.00 0.00 H ATOM 564 H ALA A 332 5.082 -6.965 9.009 1.00 0.00 H ATOM 565 N ASN A 333 3.972 -7.779 11.563 1.00 15.00 N ATOM 566 CA ASN A 333 3.072 -8.633 12.336 1.00 15.00 C ATOM 567 C ASN A 333 1.628 -8.390 11.914 1.00 15.00 C ATOM 568 O ASN A 333 1.103 -9.182 11.107 1.00 15.00 O ATOM 569 CB ASN A 333 3.224 -8.361 13.838 1.00 15.00 C ATOM 570 CG ASN A 333 2.286 -9.194 14.692 1.00 15.00 C ATOM 571 OD1 ASN A 333 1.942 -10.328 14.353 1.00 15.00 O ATOM 572 ND2 ASN A 333 1.864 -8.629 15.812 1.00 15.00 N ATOM 573 HA ASN A 333 3.335 -9.673 12.140 1.00 0.00 H ATOM 574 OXT ASN A 333 1.036 -7.388 12.371 1.00 15.00 O ATOM 575 HB2 ASN A 333 4.250 -8.585 14.129 1.00 0.00 H ATOM 576 HB3 ASN A 333 3.017 -7.307 14.023 1.00 0.00 H ATOM 577 HD22 ASN A 333 2.179 -7.670 16.061 1.00 0.00 H ATOM 578 HD21 ASN A 333 1.218 -9.145 16.443 1.00 0.00 H ATOM 579 H ASN A 333 3.567 -7.119 10.868 1.00 0.00 H TER 580 ASN A 333 HETATM 581 N GLU A 1 3.630 -8.988 -6.223 1.00 0.24 N HETATM 582 CA GLU A 1 2.913 -9.154 -4.939 1.00 0.07 C HETATM 583 C GLU A 1 2.361 -10.569 -4.836 1.00 0.23 C HETATM 584 O GLU A 1 1.657 -11.031 -5.732 1.00 -0.39 O HETATM 585 N GLU A 1 2.691 -11.256 -3.745 1.00 -0.26 N HETATM 586 CA GLU A 1 2.206 -12.615 -3.512 1.00 0.13 C HETATM 587 C GLU A 1 0.702 -12.616 -3.250 1.00 0.20 C HETATM 588 O GLU A 1 0.029 -13.638 -3.385 1.00 -0.39 O HETATM 589 N GLU A 1 0.188 -11.465 -2.859 1.00 -0.26 N HETATM 590 CA GLU A 1 -1.235 -11.295 -2.649 1.00 0.13 C HETATM 591 C GLU A 1 -1.895 -10.917 -3.975 1.00 0.20 C HETATM 592 O GLU A 1 -1.207 -10.546 -4.927 1.00 -0.39 O HETATM 593 N GLU A 1 -3.212 -11.046 -4.033 1.00 -0.26 N HETATM 594 CA GLU A 1 -3.998 -10.652 -5.194 1.00 0.15 C HETATM 595 C GLU A 1 -3.652 -9.256 -5.680 1.00 0.21 C HETATM 596 O GLU A 1 -3.222 -8.389 -4.922 1.00 -0.39 O HETATM 597 N GLU A 1 -3.889 -9.064 -6.970 1.00 -0.25 N HETATM 598 CA GLU A 1 -3.609 -7.823 -7.689 1.00 0.13 C HETATM 599 C GLU A 1 -4.151 -6.599 -6.945 1.00 0.21 C HETATM 600 O GLU A 1 -5.355 -6.501 -6.691 1.00 -0.39 O HETATM 601 N GLU A 1 -3.266 -5.654 -6.570 1.00 -0.25 N HETATM 602 CA GLU A 1 -3.637 -4.517 -5.734 1.00 0.13 C HETATM 603 C GLU A 1 -4.298 -3.369 -6.501 1.00 0.21 C HETATM 604 O GLU A 1 -4.257 -3.316 -7.734 1.00 -0.39 O HETATM 605 N GLU A 1 -4.917 -2.439 -5.745 1.00 -0.25 N HETATM 606 CA GLU A 1 -5.545 -1.227 -6.288 1.00 0.13 C HETATM 607 C GLU A 1 -4.632 -0.468 -7.257 1.00 0.21 C HETATM 608 O GLU A 1 -3.449 -0.267 -6.974 1.00 -0.39 O HETATM 609 N GLU A 1 -5.178 -0.036 -8.410 1.00 -0.25 N HETATM 610 CA GLU A 1 -4.445 0.783 -9.388 1.00 0.13 C HETATM 611 C GLU A 1 -3.855 2.028 -8.734 1.00 0.20 C HETATM 612 O GLU A 1 -4.487 2.630 -7.860 1.00 -0.39 O HETATM 613 N GLU A 1 -2.659 2.425 -9.163 1.00 -0.26 N HETATM 614 CA GLU A 1 -1.933 3.494 -8.490 1.00 0.14 C HETATM 615 C GLU A 1 -2.636 4.846 -8.587 1.00 0.21 C HETATM 616 O GLU A 1 -2.531 5.566 -9.582 1.00 -0.39 O HETATM 617 N GLU A 1 -3.398 5.134 -7.560 1.00 -0.26 N HETATM 618 CA GLU A 1 -3.860 6.466 -7.264 1.00 0.15 C HETATM 619 C GLU A 1 -3.209 6.849 -5.949 1.00 0.21 C HETATM 620 O GLU A 1 -2.921 5.959 -5.145 1.00 -0.39 O HETATM 621 N GLU A 1 -2.950 8.132 -5.715 1.00 -0.26 N HETATM 622 CA GLU A 1 -2.165 8.511 -4.547 1.00 0.13 C HETATM 623 C GLU A 1 -2.873 8.025 -3.298 1.00 0.20 C HETATM 624 O GLU A 1 -2.281 7.362 -2.450 1.00 -0.39 O HETATM 625 N GLU A 1 -4.128 8.412 -3.174 1.00 -0.26 N HETATM 626 CA GLU A 1 -4.950 7.992 -2.062 1.00 0.14 C HETATM 627 C GLU A 1 -6.164 7.241 -2.582 1.00 0.21 C HETATM 628 O GLU A 1 -7.181 7.840 -2.930 1.00 -0.39 O HETATM 629 N GLU A 1 -6.032 5.918 -2.698 1.00 -0.25 N HETATM 630 CA GLU A 1 -7.072 5.060 -3.243 1.00 0.13 C HETATM 631 C GLU A 1 -8.151 4.791 -2.207 1.00 0.20 C HETATM 632 O GLU A 1 -7.860 4.322 -1.110 1.00 -0.39 O HETATM 633 N GLU A 1 -9.395 5.094 -2.545 1.00 -0.26 N HETATM 634 CA GLU A 1 -10.467 5.011 -1.567 1.00 0.13 C HETATM 635 C GLU A 1 -11.045 3.604 -1.481 1.00 0.20 C HETATM 636 O GLU A 1 -11.800 3.167 -2.354 1.00 -0.39 O HETATM 637 N GLU A 1 -10.645 2.902 -0.436 1.00 -0.27 N HETATM 638 CA GLU A 1 -11.197 1.598 -0.095 1.00 0.11 C HETATM 639 C GLU A 1 -10.870 1.310 1.355 1.00 0.06 C HETATM 640 O GLU A 1 -9.669 1.176 1.656 1.00 -0.57 O HETATM 641 OXT GLU A 1 -11.794 1.265 2.187 1.00 -0.57 O HETATM 642 CB GLU A 1 -10.620 0.487 -0.973 1.00 0.04 C HETATM 643 CG GLU A 1 -11.376 -0.820 -0.806 1.00 0.04 C HETATM 644 OD1 GLU A 1 -12.399 -1.005 -1.504 1.00 -0.57 O HETATM 645 OD2 GLU A 1 -10.957 -1.670 0.004 1.00 -0.57 O HETATM 646 H GLU A 1 -9.584 0.322 -0.677 1.00 0.05 H HETATM 647 H GLU A 1 -10.702 0.798 -2.014 1.00 0.05 H HETATM 648 H GLU A 1 -12.274 1.622 -0.261 1.00 0.07 H HETATM 649 H GLU A 1 -9.915 3.292 0.160 1.00 0.19 H HETATM 650 CB GLU A 1 -11.576 6.023 -1.861 1.00 -0.00 C HETATM 651 CG GLU A 1 -12.619 6.091 -0.757 1.00 -0.00 C HETATM 652 SD GLU A 1 -13.881 7.345 -1.052 1.00 -0.16 S HETATM 653 CE GLU A 1 -14.842 7.209 0.455 1.00 -0.02 C HETATM 654 H GLU A 1 -15.240 6.198 0.540 1.00 0.03 H HETATM 655 H GLU A 1 -14.204 7.423 1.312 1.00 0.03 H HETATM 656 H GLU A 1 -15.665 7.924 0.426 1.00 0.03 H HETATM 657 H GLU A 1 -12.105 6.350 0.169 1.00 0.04 H HETATM 658 H GLU A 1 -13.118 5.123 -0.713 1.00 0.04 H HETATM 659 H GLU A 1 -12.079 5.711 -2.776 1.00 0.03 H HETATM 660 H GLU A 1 -11.116 7.007 -1.946 1.00 0.03 H HETATM 661 H GLU A 1 -10.028 5.256 -0.600 1.00 0.08 H HETATM 662 H GLU A 1 -9.603 5.388 -3.499 1.00 0.19 H HETATM 663 CB GLU A 1 -6.331 3.769 -3.622 1.00 -0.01 C HETATM 664 CG GLU A 1 -4.944 3.875 -3.050 1.00 -0.03 C HETATM 665 CD GLU A 1 -4.853 5.158 -2.278 1.00 0.04 C HETATM 666 H GLU A 1 -4.836 4.989 -1.201 1.00 0.05 H HETATM 667 H GLU A 1 -3.926 5.694 -2.481 1.00 0.05 H HETATM 668 H GLU A 1 -4.206 3.867 -3.852 1.00 0.03 H HETATM 669 H GLU A 1 -4.743 3.028 -2.394 1.00 0.03 H HETATM 670 H GLU A 1 -6.294 3.649 -4.705 1.00 0.03 H HETATM 671 H GLU A 1 -6.848 2.896 -3.223 1.00 0.03 H HETATM 672 H GLU A 1 -7.584 5.509 -4.094 1.00 0.08 H HETATM 673 CB GLU A 1 -5.319 9.212 -1.205 1.00 0.02 C HETATM 674 CG GLU A 1 -4.097 10.060 -0.915 1.00 -0.05 C HETATM 675 CD1 GLU A 1 -3.561 10.883 -1.899 1.00 -0.07 C HETATM 676 CE1 GLU A 1 -2.407 11.597 -1.690 1.00 -0.04 C HETATM 677 CZ GLU A 1 -1.766 11.510 -0.476 1.00 0.08 C HETATM 678 CE2 GLU A 1 -2.278 10.709 0.523 1.00 -0.04 C HETATM 679 CD2 GLU A 1 -3.432 9.981 0.299 1.00 -0.07 C HETATM 680 H GLU A 1 -3.824 9.337 1.087 1.00 0.05 H HETATM 681 H GLU A 1 -1.774 10.650 1.488 1.00 0.05 H HETATM 682 OH GLU A 1 -0.595 12.202 -0.263 1.00 -0.34 O HETATM 683 H GLU A 1 0.112 11.581 -0.074 1.00 0.25 H HETATM 684 H GLU A 1 -2.002 12.228 -2.481 1.00 0.05 H HETATM 685 H GLU A 1 -4.069 10.963 -2.860 1.00 0.05 H HETATM 686 H GLU A 1 -5.735 8.863 -0.260 1.00 0.05 H HETATM 687 H GLU A 1 -6.043 9.817 -1.750 1.00 0.05 H HETATM 688 H GLU A 1 -4.402 7.304 -1.417 1.00 0.08 H HETATM 689 H GLU A 1 -4.530 9.025 -3.883 1.00 0.19 H HETATM 690 CB GLU A 1 -2.004 10.031 -4.419 1.00 -0.01 C HETATM 691 CG GLU A 1 -1.481 10.746 -5.640 1.00 -0.02 C HETATM 692 CD GLU A 1 -1.261 12.230 -5.374 1.00 0.06 C HETATM 693 NE GLU A 1 -0.723 12.476 -4.036 1.00 -0.27 N HETATM 694 CZ GLU A 1 0.439 13.074 -3.782 1.00 0.29 C HETATM 695 NH1 GLU A 1 1.200 13.512 -4.774 1.00 -0.28 N HETATM 696 H GLU A 1 0.897 13.392 -5.740 1.00 0.26 H HETATM 697 H GLU A 1 2.089 13.969 -4.571 1.00 0.26 H HETATM 698 NH2 GLU A 1 0.823 13.250 -2.523 1.00 -0.28 N HETATM 699 H GLU A 1 0.229 12.928 -1.759 1.00 0.26 H HETATM 700 H GLU A 1 1.712 13.707 -2.320 1.00 0.26 H HETATM 701 H GLU A 1 -1.279 12.166 -3.239 1.00 0.26 H HETATM 702 H GLU A 1 -2.224 12.735 -5.451 1.00 0.07 H HETATM 703 H GLU A 1 -0.542 12.603 -6.103 1.00 0.07 H HETATM 704 H GLU A 1 -2.217 10.646 -6.438 1.00 0.03 H HETATM 705 H GLU A 1 -0.525 10.301 -5.915 1.00 0.03 H HETATM 706 H GLU A 1 -1.270 10.196 -3.630 1.00 0.03 H HETATM 707 H GLU A 1 -3.002 10.430 -4.235 1.00 0.03 H HETATM 708 H GLU A 1 -1.179 8.062 -4.663 1.00 0.08 H HETATM 709 H GLU A 1 -3.300 8.849 -6.351 1.00 0.19 H HETATM 710 CB GLU A 1 -5.389 6.501 -7.179 1.00 0.08 C HETATM 711 OG GLU A 1 -5.893 5.425 -6.405 1.00 -0.39 O HETATM 712 H GLU A 1 -5.630 4.593 -6.806 1.00 0.21 H HETATM 713 H GLU A 1 -5.792 6.418 -8.188 1.00 0.06 H HETATM 714 H GLU A 1 -5.686 7.436 -6.704 1.00 0.06 H HETATM 715 H GLU A 1 -3.589 7.175 -8.047 1.00 0.08 H HETATM 716 H GLU A 1 -3.678 4.376 -6.938 1.00 0.19 H HETATM 717 CB GLU A 1 -0.500 3.622 -8.999 1.00 0.02 C HETATM 718 CG GLU A 1 0.342 4.557 -8.153 1.00 -0.05 C HETATM 719 CD1 GLU A 1 0.658 4.222 -6.844 1.00 -0.07 C HETATM 720 CE1 GLU A 1 1.427 5.053 -6.059 1.00 -0.04 C HETATM 721 CZ GLU A 1 1.893 6.238 -6.569 1.00 0.08 C HETATM 722 CE2 GLU A 1 1.597 6.604 -7.863 1.00 -0.04 C HETATM 723 CD2 GLU A 1 0.825 5.764 -8.653 1.00 -0.07 C HETATM 724 H GLU A 1 0.594 6.053 -9.678 1.00 0.05 H HETATM 725 H GLU A 1 1.967 7.548 -8.264 1.00 0.05 H HETATM 726 OH GLU A 1 2.670 7.053 -5.781 1.00 -0.34 O HETATM 727 H GLU A 1 2.243 7.908 -5.687 1.00 0.25 H HETATM 728 H GLU A 1 1.665 4.769 -5.034 1.00 0.05 H HETATM 729 H GLU A 1 0.291 3.283 -6.429 1.00 0.05 H HETATM 730 H GLU A 1 -0.539 4.030 -10.009 1.00 0.05 H HETATM 731 H GLU A 1 -0.042 2.634 -8.961 1.00 0.05 H HETATM 732 H GLU A 1 -1.909 3.206 -7.439 1.00 0.08 H HETATM 733 H GLU A 1 -2.243 1.973 -9.977 1.00 0.19 H HETATM 734 CB GLU A 1 -5.521 1.174 -10.404 1.00 -0.01 C HETATM 735 CG GLU A 1 -6.555 0.110 -10.289 1.00 -0.03 C HETATM 736 CD GLU A 1 -6.556 -0.312 -8.847 1.00 0.04 C HETATM 737 H GLU A 1 -7.298 0.223 -8.255 1.00 0.05 H HETATM 738 H GLU A 1 -6.835 -1.358 -8.717 1.00 0.05 H HETATM 739 H GLU A 1 -6.332 -0.730 -10.946 1.00 0.03 H HETATM 740 H GLU A 1 -7.535 0.477 -10.594 1.00 0.03 H HETATM 741 H GLU A 1 -5.119 1.243 -11.415 1.00 0.03 H HETATM 742 H GLU A 1 -5.931 2.163 -10.201 1.00 0.03 H HETATM 743 H GLU A 1 -3.604 0.251 -9.832 1.00 0.08 H HETATM 744 CB GLU A 1 -5.792 -0.356 -5.047 1.00 -0.01 C HETATM 745 CG GLU A 1 -5.697 -1.248 -3.859 1.00 -0.03 C HETATM 746 CD GLU A 1 -5.072 -2.543 -4.286 1.00 0.04 C HETATM 747 H GLU A 1 -4.114 -2.707 -3.792 1.00 0.05 H HETATM 748 H GLU A 1 -5.690 -3.397 -4.009 1.00 0.05 H HETATM 749 H GLU A 1 -6.691 -1.431 -3.450 1.00 0.03 H HETATM 750 H GLU A 1 -5.088 -0.777 -3.087 1.00 0.03 H HETATM 751 H GLU A 1 -6.774 0.115 -5.097 1.00 0.03 H HETATM 752 H GLU A 1 -5.055 0.445 -4.986 1.00 0.03 H HETATM 753 H GLU A 1 -6.442 -1.474 -6.855 1.00 0.08 H HETATM 754 CB GLU A 1 -2.302 -4.051 -5.127 1.00 -0.01 C HETATM 755 CG GLU A 1 -1.232 -4.907 -5.729 1.00 -0.03 C HETATM 756 CD GLU A 1 -1.838 -5.618 -6.905 1.00 0.04 C HETATM 757 H GLU A 1 -1.639 -5.114 -7.851 1.00 0.05 H HETATM 758 H GLU A 1 -1.416 -6.611 -7.061 1.00 0.05 H HETATM 759 H GLU A 1 -0.859 -5.625 -4.998 1.00 0.03 H HETATM 760 H GLU A 1 -0.386 -4.297 -6.045 1.00 0.03 H HETATM 761 H GLU A 1 -2.314 -4.151 -4.042 1.00 0.03 H HETATM 762 H GLU A 1 -2.124 -2.998 -5.344 1.00 0.03 H HETATM 763 H GLU A 1 -4.384 -4.813 -4.998 1.00 0.08 H HETATM 764 CB GLU A 1 -4.371 -8.010 -9.006 1.00 -0.01 C HETATM 765 CG GLU A 1 -4.527 -9.486 -9.188 1.00 -0.03 C HETATM 766 CD GLU A 1 -4.410 -10.121 -7.827 1.00 0.04 C HETATM 767 H GLU A 1 -5.368 -10.499 -7.470 1.00 0.05 H HETATM 768 H GLU A 1 -3.757 -10.993 -7.840 1.00 0.05 H HETATM 769 H GLU A 1 -3.759 -9.872 -9.858 1.00 0.03 H HETATM 770 H GLU A 1 -5.494 -9.716 -9.636 1.00 0.03 H HETATM 771 H GLU A 1 -3.830 -7.565 -9.841 1.00 0.03 H HETATM 772 H GLU A 1 -5.340 -7.512 -8.975 1.00 0.03 H HETATM 773 H GLU A 1 -2.540 -7.647 -7.811 1.00 0.08 H HETATM 774 CB GLU A 1 -5.477 -10.746 -4.863 1.00 0.08 C HETATM 775 OG GLU A 1 -5.739 -10.385 -3.512 1.00 -0.39 O HETATM 776 H GLU A 1 -5.260 -10.975 -2.926 1.00 0.21 H HETATM 777 H GLU A 1 -5.797 -11.778 -5.011 1.00 0.06 H HETATM 778 H GLU A 1 -6.018 -10.059 -5.513 1.00 0.06 H HETATM 779 H GLU A 1 -3.757 -11.338 -6.006 1.00 0.08 H HETATM 780 H GLU A 1 -3.698 -11.440 -3.227 1.00 0.19 H HETATM 781 CB GLU A 1 -1.464 -10.215 -1.579 1.00 -0.00 C HETATM 782 CG GLU A 1 -2.922 -9.983 -1.204 1.00 0.00 C HETATM 783 CD GLU A 1 -3.652 -11.263 -0.850 1.00 0.04 C HETATM 784 OE1 GLU A 1 -3.525 -11.738 0.298 1.00 -0.57 O HETATM 785 OE2 GLU A 1 -4.356 -11.804 -1.730 1.00 -0.57 O HETATM 786 H GLU A 1 -3.421 -9.543 -2.067 1.00 0.04 H HETATM 787 H GLU A 1 -2.941 -9.336 -0.327 1.00 0.04 H HETATM 788 H GLU A 1 -1.091 -9.278 -1.992 1.00 0.03 H HETATM 789 H GLU A 1 -0.956 -10.553 -0.676 1.00 0.03 H HETATM 790 H GLU A 1 -1.683 -12.224 -2.296 1.00 0.08 H HETATM 791 H GLU A 1 0.810 -10.673 -2.700 1.00 0.19 H HETATM 792 CB GLU A 1 2.945 -13.252 -2.332 1.00 -0.01 C HETATM 793 CG GLU A 1 2.617 -14.725 -2.070 1.00 -0.04 C HETATM 794 CD1 GLU A 1 3.078 -15.593 -3.232 1.00 -0.06 C HETATM 795 H GLU A 1 2.572 -15.275 -4.144 1.00 0.02 H HETATM 796 H GLU A 1 4.156 -15.488 -3.357 1.00 0.02 H HETATM 797 H GLU A 1 2.835 -16.635 -3.024 1.00 0.02 H HETATM 798 CD2 GLU A 1 3.250 -15.188 -0.768 1.00 -0.06 C HETATM 799 H GLU A 1 4.332 -15.071 -0.830 1.00 0.02 H HETATM 800 H GLU A 1 2.865 -14.587 0.056 1.00 0.02 H HETATM 801 H GLU A 1 3.006 -16.237 -0.600 1.00 0.02 H HETATM 802 H GLU A 1 1.535 -14.825 -1.980 1.00 0.03 H HETATM 803 H GLU A 1 2.642 -12.702 -1.441 1.00 0.03 H HETATM 804 H GLU A 1 4.008 -13.207 -2.569 1.00 0.03 H HETATM 805 H GLU A 1 2.401 -13.203 -4.409 1.00 0.08 H HETATM 806 H GLU A 1 3.300 -10.822 -3.051 1.00 0.19 H HETATM 807 CB GLU A 1 1.768 -8.132 -4.812 1.00 0.02 C HETATM 808 CG GLU A 1 2.227 -6.679 -4.713 1.00 0.01 C HETATM 809 CD GLU A 1 2.917 -6.184 -5.969 1.00 0.04 C HETATM 810 OE1 GLU A 1 4.137 -6.402 -6.104 1.00 -0.57 O HETATM 811 OE2 GLU A 1 2.243 -5.594 -6.833 1.00 -0.57 O HETATM 812 H GLU A 1 2.944 -6.614 -3.895 1.00 0.04 H HETATM 813 H GLU A 1 1.341 -6.063 -4.558 1.00 0.04 H HETATM 814 H GLU A 1 1.235 -8.362 -3.890 1.00 0.04 H HETATM 815 H GLU A 1 1.163 -8.216 -5.715 1.00 0.04 H HETATM 816 H GLU A 1 3.618 -8.980 -4.126 1.00 0.11 H HETATM 817 H GLU A 1 4.382 -9.675 -6.283 1.00 0.20 H HETATM 818 H GLU A 1 2.978 -9.127 -6.995 1.00 0.20 H HETATM 819 H GLU A 1 4.022 -8.048 -6.273 1.00 0.20 H CONECT 1 2 7 8 9 CONECT 7 1 CONECT 8 1 CONECT 9 1 CONECT 581 582 817 818 819 CONECT 582 581 583 807 816 CONECT 583 582 584 585 CONECT 584 583 CONECT 585 583 586 806 CONECT 586 585 587 792 805 CONECT 587 586 588 589 CONECT 588 587 CONECT 589 587 590 791 CONECT 590 589 591 781 790 CONECT 591 590 592 593 CONECT 592 591 CONECT 593 591 594 780 CONECT 594 593 595 774 779 CONECT 595 594 596 597 CONECT 596 595 CONECT 597 595 598 766 CONECT 598 597 599 764 773 CONECT 599 598 600 601 CONECT 600 599 CONECT 601 599 602 756 CONECT 602 601 603 754 763 CONECT 603 602 604 605 CONECT 604 603 CONECT 605 603 606 746 CONECT 606 605 607 744 753 CONECT 607 606 608 609 CONECT 608 607 CONECT 609 607 610 736 CONECT 610 609 611 734 743 CONECT 611 610 612 613 CONECT 612 611 CONECT 613 611 614 733 CONECT 614 613 615 717 732 CONECT 615 614 616 617 CONECT 616 615 CONECT 617 615 618 716 CONECT 618 617 619 710 715 CONECT 619 618 620 621 CONECT 620 619 CONECT 621 619 622 709 CONECT 622 621 623 690 708 CONECT 623 622 624 625 CONECT 624 623 CONECT 625 623 626 689 CONECT 626 625 627 673 688 CONECT 627 626 628 629 CONECT 628 627 CONECT 629 627 630 665 CONECT 630 629 631 663 672 CONECT 631 630 632 633 CONECT 632 631 CONECT 633 631 634 662 CONECT 634 633 635 650 661 CONECT 635 634 636 637 CONECT 636 635 CONECT 637 635 638 649 CONECT 638 637 639 642 648 CONECT 639 638 640 641 CONECT 640 639 CONECT 641 639 CONECT 642 638 643 646 647 CONECT 643 642 644 645 CONECT 644 643 CONECT 645 643 CONECT 646 642 CONECT 647 642 CONECT 648 638 CONECT 649 637 CONECT 650 634 651 659 660 CONECT 651 650 652 657 658 CONECT 652 651 653 CONECT 653 652 654 655 656 CONECT 654 653 CONECT 655 653 CONECT 656 653 CONECT 657 651 CONECT 658 651 CONECT 659 650 CONECT 660 650 CONECT 661 634 CONECT 662 633 CONECT 663 630 664 670 671 CONECT 664 663 665 668 669 CONECT 665 629 664 666 667 CONECT 666 665 CONECT 667 665 CONECT 668 664 CONECT 669 664 CONECT 670 663 CONECT 671 663 CONECT 672 630 CONECT 673 626 674 686 687 CONECT 674 673 675 679 CONECT 675 674 676 685 CONECT 676 675 677 684 CONECT 677 676 678 682 CONECT 678 677 679 681 CONECT 679 674 678 680 CONECT 680 679 CONECT 681 678 CONECT 682 677 683 CONECT 683 682 CONECT 684 676 CONECT 685 675 CONECT 686 673 CONECT 687 673 CONECT 688 626 CONECT 689 625 CONECT 690 622 691 706 707 CONECT 691 690 692 704 705 CONECT 692 691 693 702 703 CONECT 693 692 694 701 CONECT 694 693 695 698 CONECT 695 694 696 697 CONECT 696 695 CONECT 697 695 CONECT 698 694 699 700 CONECT 699 698 CONECT 700 698 CONECT 701 693 CONECT 702 692 CONECT 703 692 CONECT 704 691 CONECT 705 691 CONECT 706 690 CONECT 707 690 CONECT 708 622 CONECT 709 621 CONECT 710 618 711 713 714 CONECT 711 710 712 CONECT 712 711 CONECT 713 710 CONECT 714 710 CONECT 715 618 CONECT 716 617 CONECT 717 614 718 730 731 CONECT 718 717 719 723 CONECT 719 718 720 729 CONECT 720 719 721 728 CONECT 721 720 722 726 CONECT 722 721 723 725 CONECT 723 718 722 724 CONECT 724 723 CONECT 725 722 CONECT 726 721 727 CONECT 727 726 CONECT 728 720 CONECT 729 719 CONECT 730 717 CONECT 731 717 CONECT 732 614 CONECT 733 613 CONECT 734 610 735 741 742 CONECT 735 734 736 739 740 CONECT 736 609 735 737 738 CONECT 737 736 CONECT 738 736 CONECT 739 735 CONECT 740 735 CONECT 741 734 CONECT 742 734 CONECT 743 610 CONECT 744 606 745 751 752 CONECT 745 744 746 749 750 CONECT 746 605 745 747 748 CONECT 747 746 CONECT 748 746 CONECT 749 745 CONECT 750 745 CONECT 751 744 CONECT 752 744 CONECT 753 606 CONECT 754 602 755 761 762 CONECT 755 754 756 759 760 CONECT 756 601 755 757 758 CONECT 757 756 CONECT 758 756 CONECT 759 755 CONECT 760 755 CONECT 761 754 CONECT 762 754 CONECT 763 602 CONECT 764 598 765 771 772 CONECT 765 764 766 769 770 CONECT 766 597 765 767 768 CONECT 767 766 CONECT 768 766 CONECT 769 765 CONECT 770 765 CONECT 771 764 CONECT 772 764 CONECT 773 598 CONECT 774 594 775 777 778 CONECT 775 774 776 CONECT 776 775 CONECT 777 774 CONECT 778 774 CONECT 779 594 CONECT 780 593 CONECT 781 590 782 788 789 CONECT 782 781 783 786 787 CONECT 783 782 784 785 CONECT 784 783 CONECT 785 783 CONECT 786 782 CONECT 787 782 CONECT 788 781 CONECT 789 781 CONECT 790 590 CONECT 791 589 CONECT 792 586 793 803 804 CONECT 793 792 794 798 802 CONECT 794 793 795 796 797 CONECT 795 794 CONECT 796 794 CONECT 797 794 CONECT 798 793 799 800 801 CONECT 799 798 CONECT 800 798 CONECT 801 798 CONECT 802 793 CONECT 803 792 CONECT 804 792 CONECT 805 586 CONECT 806 585 CONECT 807 582 808 814 815 CONECT 808 807 809 812 813 CONECT 809 808 810 811 CONECT 810 809 CONECT 811 809 CONECT 812 808 CONECT 813 808 CONECT 814 807 CONECT 815 807 CONECT 816 582 CONECT 817 581 CONECT 818 581 CONECT 819 581 MASTER 0 0 0 0 0 0 0 0 818 1 243 3 END
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Ligand Name
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PDBbind
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RCSB PDB
PDBbind
15-mer
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RCSB PDB
PDBbind
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PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
15-mer
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RCSB PDB
PDBbind
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RCSB PDB
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2auc
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PDBbind
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PDBbind
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RCSB PDB
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PDBbind
15-mer
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RCSB PDB
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PDBbind
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3ghe
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3h91
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3hqh
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PDBbind
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PDBbind
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PDBbind
15-mer
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RCSB PDB
PDBbind
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5j19
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PDBbind
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PDBbind
15-mer
5jlz
RCSB PDB
PDBbind
15-mer
5ksu
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PDBbind
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5ksv
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PDBbind
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5kzp
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PDBbind
15-mer
5lax
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PDBbind
15-mer
5mlo
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PDBbind
15-mer
5o45
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PDBbind
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PDBbind
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PDBbind
15-mer
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5u66
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15-mer
5ul6
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15-mer
5v4b
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PDBbind
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15-mer
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PDBbind
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RCSB PDB
PDBbind
15-mer
6b5o
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PDBbind
15-mer
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PDBbind
15-mer
6b5t
RCSB PDB
PDBbind
15-mer
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RCSB PDB
PDBbind
15-mer
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RCSB PDB
PDBbind
15-mer
6rml
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PDBbind
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RCSB PDB
PDBbind
15-mer
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RCSB PDB
PDBbind
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6e5x
RCSB PDB
PDBbind
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PDBbind
15-mer
5zk9
RCSB PDB
PDBbind
15-mer
5zjz
RCSB PDB
PDBbind
15-mer
5vtb
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PDBbind
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Entry Information
PDB ID
2ltz
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase SMURF2
Ligand Name
15-mer
EC.Number
E.C.6.3.2
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=4.5uM
Release Year
2012
Protein/NA Sequence
Check fasta file
Primary Reference
(2012) Structure Vol. 20: pp. 1726-1736
Ligand Properties
Formula
C
8
0
H
1
1
8
N
1
8
O
2
6
S
Molecular Weight
1779.960
Exact Mass
1778.820
No. of atoms
243
No. of bonds
249
Polar Surface Area
712.52
LOGP Value
1.53 (
Computed with XLOGP3
)
-3.37 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 14
No. of Hydrogen Bond Acceptors: 26
No. of Rotatable Bonds: 61
No. of Nitrogen and Oxygen Atoms: 44
No. of Rings: 7
Canonical SMILES
CSCC[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(C)C)CCC(=O)O)CO)Cc1ccc(cc1)O)CO)CCC[NH+]=C(N)N)Cc1ccc(cc1)O
InChI String
InChI=1S/C80H116N18O26S/c1-42(2)36-51(88-65(109)47(81)24-26-62(103)104)69(113)86-49(25-27-63(105)106)67(111)93-56(41-100)75(119)96-32-7-13-59(96)77(121)98-34-9-15-61(98)78(122)97-33-8-14-60(97)76(120)95-31-6-12-58(95)73(117)89-52(37-43-16-20-45(101)21-17-43)70(114)92-55(40-99)71(115)85-48(10-4-29-84-80(82)83)66(110)90-53(38-44-18-22-46(102)23-19-44)74(118)94-30-5-11-57(94)72(116)87-50(28-35-125-3)68(112)91-54(79(123)124)39-64(107)108/h16-23,42,47-61,99-102H,4-15,24-41,81H2,1-3H3,(H,85,115)(H,86,113)(H,87,116)(H,88,109)(H,89,117)(H,90,110)(H,91,112)(H,92,114)(H,93,111)(H,103,104)(H,105,106)(H,107,108)(H,123,124)(H4,82,83,84)/p+2/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/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):
O15105
Q9HAU4
Entrez Gene ID
NCBI Entrez Gene ID:
4092
64750
ASD
Information of known allosteric effects of PDB entries
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