Browse entries in the PDBbind-CN Database
HEADER 5I22_COMPLEX COMPND 5I22_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 81 GLY ARG LEU ASP LEU PRO PRO GLY PHE MET PHE LYS VAL SEQRES 2 A 81 GLN ALA GLN HIS ASP TYR THR ALA THR ASP THR ASP GLU SEQRES 3 A 81 LEU GLN LEU LYS ALA GLY ASP VAL VAL LEU VAL ILE PRO SEQRES 4 A 81 PHE GLN ASN PRO GLU GLU GLN ASP GLU GLY TRP LEU MET SEQRES 5 A 81 GLY VAL LYS GLU SER ASP TRP ASN GLN HIS LYS GLU LEU SEQRES 6 A 81 GLU LYS CYS ARG GLY VAL PHE PRO GLU ASN PHE THR GLU SEQRES 7 A 81 ARG VAL PRO HET SER A 82 286 ATOM 1 N GLY A 513 37.792 14.925 32.285 1.00 0.00 N ATOM 2 CA GLY A 513 36.558 15.603 31.861 1.00 0.00 C ATOM 3 C GLY A 513 35.769 14.759 30.877 1.00 0.00 C ATOM 4 O GLY A 513 36.287 13.787 30.329 1.00 0.00 O ATOM 5 HN3 GLY A 513 38.390 14.743 31.453 1.00 0.00 H ATOM 6 HN2 GLY A 513 37.551 14.023 32.744 1.00 0.00 H ATOM 7 HN1 GLY A 513 38.306 15.530 32.957 1.00 0.00 H ATOM 8 N ARG A 514 34.496 15.104 30.659 1.00 0.00 N ATOM 9 CA ARG A 514 33.527 14.355 29.837 1.00 0.00 C ATOM 10 C ARG A 514 33.293 14.961 28.454 1.00 0.00 C ATOM 11 O ARG A 514 33.377 16.175 28.275 1.00 0.00 O ATOM 12 CB ARG A 514 32.196 14.202 30.603 1.00 0.00 C ATOM 13 CG ARG A 514 32.172 12.986 31.539 1.00 0.00 C ATOM 14 CD ARG A 514 32.088 11.675 30.756 1.00 0.00 C ATOM 15 NE ARG A 514 31.918 10.506 31.632 1.00 0.00 N ATOM 16 CZ ARG A 514 31.073 9.503 31.480 1.00 0.00 C ATOM 17 NH1 ARG A 514 30.212 9.421 30.507 1.00 0.00 N ATOM 18 NH2 ARG A 514 31.104 8.522 32.329 1.00 0.00 N ATOM 19 HE ARG A 514 32.535 10.465 32.468 1.00 0.00 H ATOM 20 HH12 ARG A 514 29.574 8.602 30.445 1.00 0.00 H ATOM 21 HH11 ARG A 514 30.163 10.174 29.792 1.00 0.00 H ATOM 22 HH22 ARG A 514 30.446 7.723 32.225 1.00 0.00 H ATOM 23 HH21 ARG A 514 31.787 8.534 33.113 1.00 0.00 H ATOM 24 H ARG A 514 34.159 15.979 31.109 1.00 0.00 H ATOM 25 N LEU A 515 32.940 14.103 27.497 1.00 0.00 N ATOM 26 CA LEU A 515 32.600 14.485 26.119 1.00 0.00 C ATOM 27 C LEU A 515 31.133 14.172 25.750 1.00 0.00 C ATOM 28 O LEU A 515 30.592 14.800 24.835 1.00 0.00 O ATOM 29 CB LEU A 515 33.654 13.869 25.177 1.00 0.00 C ATOM 30 CG LEU A 515 33.573 14.286 23.696 1.00 0.00 C ATOM 31 CD1 LEU A 515 33.812 15.784 23.496 1.00 0.00 C ATOM 32 CD2 LEU A 515 34.634 13.529 22.896 1.00 0.00 C ATOM 33 H LEU A 515 32.903 13.093 27.742 1.00 0.00 H ATOM 34 N ASP A 516 30.453 13.296 26.501 1.00 0.00 N ATOM 35 CA ASP A 516 28.994 13.320 26.668 1.00 0.00 C ATOM 36 C ASP A 516 28.514 14.361 27.700 1.00 0.00 C ATOM 37 O ASP A 516 28.885 14.320 28.878 1.00 0.00 O ATOM 38 CB ASP A 516 28.331 11.936 26.835 1.00 0.00 C ATOM 39 CG ASP A 516 28.983 10.920 27.785 1.00 0.00 C ATOM 40 OD1 ASP A 516 28.257 9.987 28.211 1.00 0.00 O ATOM 41 OD2 ASP A 516 30.194 11.002 28.099 1.00 0.00 O ATOM 42 H ASP A 516 30.990 12.555 26.995 1.00 0.00 H ATOM 43 N LEU A 517 27.716 15.325 27.241 1.00 0.00 N ATOM 44 CA LEU A 517 27.580 16.667 27.830 1.00 0.00 C ATOM 45 C LEU A 517 26.105 17.053 28.069 1.00 0.00 C ATOM 46 O LEU A 517 25.208 16.385 27.548 1.00 0.00 O ATOM 47 CB LEU A 517 28.300 17.638 26.875 1.00 0.00 C ATOM 48 CG LEU A 517 29.833 17.613 27.026 1.00 0.00 C ATOM 49 CD1 LEU A 517 30.410 18.778 26.248 1.00 0.00 C ATOM 50 CD2 LEU A 517 30.350 17.809 28.450 1.00 0.00 C ATOM 51 H LEU A 517 27.144 15.112 26.399 1.00 0.00 H ATOM 52 N PRO A 518 25.825 18.095 28.875 1.00 0.00 N ATOM 53 CA PRO A 518 24.464 18.472 29.262 1.00 0.00 C ATOM 54 C PRO A 518 23.614 18.980 28.087 1.00 0.00 C ATOM 55 O PRO A 518 24.157 19.388 27.051 1.00 0.00 O ATOM 56 CB PRO A 518 24.616 19.518 30.372 1.00 0.00 C ATOM 57 CG PRO A 518 25.992 20.112 30.115 1.00 0.00 C ATOM 58 CD PRO A 518 26.788 18.948 29.549 1.00 0.00 C ATOM 59 N PRO A 519 22.276 18.973 28.226 1.00 0.00 N ATOM 60 CA PRO A 519 21.362 19.388 27.168 1.00 0.00 C ATOM 61 C PRO A 519 21.635 20.838 26.756 1.00 0.00 C ATOM 62 O PRO A 519 21.821 21.715 27.603 1.00 0.00 O ATOM 63 CB PRO A 519 19.952 19.188 27.734 1.00 0.00 C ATOM 64 CG PRO A 519 20.147 19.266 29.245 1.00 0.00 C ATOM 65 CD PRO A 519 21.532 18.658 29.438 1.00 0.00 C ATOM 66 N GLY A 520 21.709 21.091 25.450 1.00 0.00 N ATOM 67 CA GLY A 520 21.989 22.421 24.905 1.00 0.00 C ATOM 68 C GLY A 520 23.419 22.951 25.098 1.00 0.00 C ATOM 69 O GLY A 520 23.663 24.087 24.689 1.00 0.00 O ATOM 70 H GLY A 520 21.561 20.305 24.785 1.00 0.00 H ATOM 71 N PHE A 521 24.354 22.189 25.694 1.00 0.00 N ATOM 72 CA PHE A 521 25.745 22.590 25.924 1.00 0.00 C ATOM 73 C PHE A 521 26.420 23.485 24.863 1.00 0.00 C ATOM 74 O PHE A 521 26.368 23.178 23.669 1.00 0.00 O ATOM 75 CB PHE A 521 26.579 21.346 26.251 1.00 0.00 C ATOM 76 CG PHE A 521 28.069 21.587 26.238 1.00 0.00 C ATOM 77 CD1 PHE A 521 28.788 21.535 25.028 1.00 0.00 C ATOM 78 CD2 PHE A 521 28.720 21.921 27.438 1.00 0.00 C ATOM 79 CE1 PHE A 521 30.163 21.805 25.021 1.00 0.00 C ATOM 80 CE2 PHE A 521 30.098 22.196 27.427 1.00 0.00 C ATOM 81 CZ PHE A 521 30.818 22.106 26.224 1.00 0.00 C ATOM 82 H PHE A 521 24.068 21.243 26.016 1.00 0.00 H ATOM 83 N MET A 522 27.078 24.573 25.280 1.00 0.00 N ATOM 84 CA MET A 522 27.696 25.545 24.365 1.00 0.00 C ATOM 85 C MET A 522 29.213 25.362 24.210 1.00 0.00 C ATOM 86 O MET A 522 29.712 25.226 23.091 1.00 0.00 O ATOM 87 CB MET A 522 27.361 26.979 24.808 1.00 0.00 C ATOM 88 CG MET A 522 25.852 27.234 24.821 1.00 0.00 C ATOM 89 SD MET A 522 25.344 28.975 24.706 1.00 0.00 S ATOM 90 CE MET A 522 25.948 29.610 26.290 1.00 0.00 C ATOM 91 H MET A 522 27.157 24.740 26.304 1.00 0.00 H ATOM 92 N PHE A 523 29.934 25.414 25.330 1.00 0.00 N ATOM 93 CA PHE A 523 31.397 25.351 25.468 1.00 0.00 C ATOM 94 C PHE A 523 31.796 25.138 26.924 1.00 0.00 C ATOM 95 O PHE A 523 30.947 25.156 27.808 1.00 0.00 O ATOM 96 CB PHE A 523 32.079 26.605 24.891 1.00 0.00 C ATOM 97 CG PHE A 523 31.606 27.939 25.442 1.00 0.00 C ATOM 98 CD1 PHE A 523 32.331 28.576 26.464 1.00 0.00 C ATOM 99 CD2 PHE A 523 30.460 28.562 24.921 1.00 0.00 C ATOM 100 CE1 PHE A 523 31.877 29.790 27.004 1.00 0.00 C ATOM 101 CE2 PHE A 523 29.992 29.766 25.473 1.00 0.00 C ATOM 102 CZ PHE A 523 30.704 30.385 26.514 1.00 0.00 C ATOM 103 H PHE A 523 29.396 25.511 26.215 1.00 0.00 H ATOM 104 N LYS A 524 33.079 24.931 27.205 1.00 0.00 N ATOM 105 CA LYS A 524 33.586 24.879 28.584 1.00 0.00 C ATOM 106 C LYS A 524 34.375 26.148 28.934 1.00 0.00 C ATOM 107 O LYS A 524 34.907 26.841 28.064 1.00 0.00 O ATOM 108 CB LYS A 524 34.437 23.622 28.772 1.00 0.00 C ATOM 109 CG LYS A 524 33.688 22.309 28.588 1.00 0.00 C ATOM 110 CD LYS A 524 34.534 21.088 28.978 1.00 0.00 C ATOM 111 CE LYS A 524 33.848 19.849 28.415 1.00 0.00 C ATOM 112 NZ LYS A 524 34.647 18.619 28.584 1.00 0.00 N ATOM 113 HZ1 LYS A 524 35.557 18.728 28.092 1.00 0.00 H ATOM 114 HZ2 LYS A 524 34.817 18.454 29.597 1.00 0.00 H ATOM 115 HZ3 LYS A 524 34.128 17.812 28.182 1.00 0.00 H ATOM 116 H LYS A 524 33.749 24.801 26.420 1.00 0.00 H ATOM 117 N VAL A 525 34.524 26.394 30.228 1.00 0.00 N ATOM 118 CA VAL A 525 35.472 27.351 30.829 1.00 0.00 C ATOM 119 C VAL A 525 36.252 26.658 31.950 1.00 0.00 C ATOM 120 O VAL A 525 35.780 25.645 32.461 1.00 0.00 O ATOM 121 CB VAL A 525 34.767 28.622 31.340 1.00 0.00 C ATOM 122 CG1 VAL A 525 33.924 29.289 30.250 1.00 0.00 C ATOM 123 CG2 VAL A 525 33.866 28.262 32.520 1.00 0.00 C ATOM 124 H VAL A 525 33.915 25.862 30.881 1.00 0.00 H ATOM 125 N GLN A 526 37.400 27.188 32.378 1.00 0.00 N ATOM 126 CA GLN A 526 38.120 26.685 33.558 1.00 0.00 C ATOM 127 C GLN A 526 38.435 27.809 34.556 1.00 0.00 C ATOM 128 O GLN A 526 38.989 28.840 34.171 1.00 0.00 O ATOM 129 CB GLN A 526 39.372 25.905 33.124 1.00 0.00 C ATOM 130 CG GLN A 526 39.985 25.087 34.278 1.00 0.00 C ATOM 131 CD GLN A 526 40.755 23.846 33.813 1.00 0.00 C ATOM 132 OE1 GLN A 526 41.088 23.662 32.648 1.00 0.00 O ATOM 133 NE2 GLN A 526 41.029 22.922 34.704 1.00 0.00 N ATOM 134 HE22 GLN A 526 40.754 23.060 35.698 1.00 0.00 H ATOM 135 HE21 GLN A 526 41.521 22.052 34.416 1.00 0.00 H ATOM 136 H GLN A 526 37.803 27.991 31.855 1.00 0.00 H ATOM 137 N ALA A 527 38.098 27.642 35.838 1.00 0.00 N ATOM 138 CA ALA A 527 38.352 28.634 36.888 1.00 0.00 C ATOM 139 C ALA A 527 39.857 28.909 37.044 1.00 0.00 C ATOM 140 O ALA A 527 40.669 27.993 37.172 1.00 0.00 O ATOM 141 CB ALA A 527 37.661 28.191 38.187 1.00 0.00 C ATOM 142 H ALA A 527 37.627 26.755 36.108 1.00 0.00 H ATOM 143 N GLN A 528 40.223 30.188 37.001 1.00 0.00 N ATOM 144 CA GLN A 528 41.574 30.697 37.265 1.00 0.00 C ATOM 145 C GLN A 528 41.729 31.134 38.737 1.00 0.00 C ATOM 146 O GLN A 528 42.830 31.101 39.284 1.00 0.00 O ATOM 147 CB GLN A 528 41.843 31.896 36.339 1.00 0.00 C ATOM 148 CG GLN A 528 41.601 31.690 34.832 1.00 0.00 C ATOM 149 CD GLN A 528 42.380 30.532 34.215 1.00 0.00 C ATOM 150 OE1 GLN A 528 43.523 30.661 33.795 1.00 0.00 O ATOM 151 NE2 GLN A 528 41.814 29.346 34.183 1.00 0.00 N ATOM 152 HE22 GLN A 528 40.844 29.223 34.537 1.00 0.00 H ATOM 153 HE21 GLN A 528 42.336 28.531 33.804 1.00 0.00 H ATOM 154 H GLN A 528 39.490 30.885 36.760 1.00 0.00 H ATOM 155 N HIS A 529 40.614 31.502 39.379 1.00 0.00 N ATOM 156 CA HIS A 529 40.497 31.981 40.762 1.00 0.00 C ATOM 157 C HIS A 529 39.293 31.290 41.444 1.00 0.00 C ATOM 158 O HIS A 529 38.447 30.721 40.752 1.00 0.00 O ATOM 159 CB HIS A 529 40.336 33.512 40.746 1.00 0.00 C ATOM 160 CG HIS A 529 41.400 34.254 39.962 1.00 0.00 C ATOM 161 ND1 HIS A 529 42.638 34.654 40.414 1.00 0.00 N ATOM 162 CD2 HIS A 529 41.307 34.662 38.657 1.00 0.00 C ATOM 163 CE1 HIS A 529 43.270 35.285 39.410 1.00 0.00 C ATOM 164 NE2 HIS A 529 42.495 35.319 38.308 1.00 0.00 N ATOM 165 H HIS A 529 39.729 31.442 38.836 1.00 0.00 H ATOM 166 N ASP A 530 39.199 31.304 42.779 1.00 0.00 N ATOM 167 CA ASP A 530 38.063 30.708 43.504 1.00 0.00 C ATOM 168 C ASP A 530 36.913 31.699 43.753 1.00 0.00 C ATOM 169 O ASP A 530 37.158 32.869 44.046 1.00 0.00 O ATOM 170 CB ASP A 530 38.486 29.989 44.799 1.00 0.00 C ATOM 171 CG ASP A 530 39.206 30.863 45.831 1.00 0.00 C ATOM 172 OD1 ASP A 530 38.536 31.435 46.723 1.00 0.00 O ATOM 173 OD2 ASP A 530 40.458 30.933 45.817 1.00 0.00 O ATOM 174 H ASP A 530 39.959 31.754 43.327 1.00 0.00 H ATOM 175 N TYR A 531 35.666 31.228 43.680 1.00 0.00 N ATOM 176 CA TYR A 531 34.453 32.033 43.846 1.00 0.00 C ATOM 177 C TYR A 531 33.376 31.371 44.724 1.00 0.00 C ATOM 178 O TYR A 531 32.942 30.254 44.427 1.00 0.00 O ATOM 179 CB TYR A 531 33.890 32.430 42.471 1.00 0.00 C ATOM 180 CG TYR A 531 32.572 33.188 42.567 1.00 0.00 C ATOM 181 CD1 TYR A 531 31.352 32.526 42.333 1.00 0.00 C ATOM 182 CD2 TYR A 531 32.562 34.531 42.997 1.00 0.00 C ATOM 183 CE1 TYR A 531 30.129 33.188 42.560 1.00 0.00 C ATOM 184 CE2 TYR A 531 31.340 35.196 43.230 1.00 0.00 C ATOM 185 CZ TYR A 531 30.117 34.519 43.032 1.00 0.00 C ATOM 186 OH TYR A 531 28.929 35.130 43.308 1.00 0.00 O ATOM 187 HH TYR A 531 28.185 34.507 43.110 1.00 0.00 H ATOM 188 H TYR A 531 35.546 30.212 43.491 1.00 0.00 H ATOM 189 N THR A 532 32.916 32.059 45.773 1.00 0.00 N ATOM 190 CA THR A 532 31.801 31.613 46.630 1.00 0.00 C ATOM 191 C THR A 532 30.453 32.225 46.255 1.00 0.00 C ATOM 192 O THR A 532 30.287 33.443 46.312 1.00 0.00 O ATOM 193 CB THR A 532 32.092 31.760 48.131 1.00 0.00 C ATOM 194 OG1 THR A 532 33.416 31.378 48.427 1.00 0.00 O ATOM 195 CG2 THR A 532 31.181 30.901 49.006 1.00 0.00 C ATOM 196 HG1 THR A 532 33.579 31.481 49.398 1.00 0.00 H ATOM 197 H THR A 532 33.373 32.966 46.000 1.00 0.00 H ATOM 198 N ALA A 533 29.470 31.386 45.918 1.00 0.00 N ATOM 199 CA ALA A 533 28.149 31.836 45.475 1.00 0.00 C ATOM 200 C ALA A 533 27.388 32.566 46.592 1.00 0.00 C ATOM 201 O ALA A 533 27.047 31.985 47.629 1.00 0.00 O ATOM 202 CB ALA A 533 27.367 30.636 44.935 1.00 0.00 C ATOM 203 H ALA A 533 29.652 30.363 45.973 1.00 0.00 H ATOM 204 N THR A 534 27.101 33.848 46.364 1.00 0.00 N ATOM 205 CA THR A 534 26.496 34.745 47.364 1.00 0.00 C ATOM 206 C THR A 534 24.973 34.594 47.471 1.00 0.00 C ATOM 207 O THR A 534 24.403 34.783 48.545 1.00 0.00 O ATOM 208 CB THR A 534 26.927 36.199 47.079 1.00 0.00 C ATOM 209 OG1 THR A 534 26.482 37.072 48.096 1.00 0.00 O ATOM 210 CG2 THR A 534 26.378 36.766 45.768 1.00 0.00 C ATOM 211 HG1 THR A 534 25.494 37.039 48.148 1.00 0.00 H ATOM 212 H THR A 534 27.317 34.238 45.424 1.00 0.00 H ATOM 213 N ASP A 535 24.315 34.198 46.382 1.00 0.00 N ATOM 214 CA ASP A 535 22.864 34.279 46.174 1.00 0.00 C ATOM 215 C ASP A 535 22.211 33.083 45.464 1.00 0.00 C ATOM 216 O ASP A 535 22.866 32.083 45.151 1.00 0.00 O ATOM 217 CB ASP A 535 22.510 35.654 45.581 1.00 0.00 C ATOM 218 CG ASP A 535 22.319 36.790 46.608 1.00 0.00 C ATOM 219 OD1 ASP A 535 21.954 36.540 47.777 1.00 0.00 O ATOM 220 OD2 ASP A 535 22.428 37.983 46.239 1.00 0.00 O ATOM 221 H ASP A 535 24.881 33.795 45.609 1.00 0.00 H ATOM 222 N THR A 536 20.883 33.127 45.336 1.00 0.00 N ATOM 223 CA THR A 536 20.031 31.970 45.040 1.00 0.00 C ATOM 224 C THR A 536 19.997 31.423 43.608 1.00 0.00 C ATOM 225 O THR A 536 19.416 30.356 43.392 1.00 0.00 O ATOM 226 CB THR A 536 18.652 32.150 45.692 1.00 0.00 C ATOM 227 OG1 THR A 536 18.113 30.913 46.098 1.00 0.00 O ATOM 228 CG2 THR A 536 17.674 32.861 44.763 1.00 0.00 C ATOM 229 HG1 THR A 536 18.015 30.322 45.310 1.00 0.00 H ATOM 230 H THR A 536 20.418 34.050 45.455 1.00 0.00 H ATOM 231 N ASP A 537 20.655 32.080 42.645 1.00 0.00 N ATOM 232 CA ASP A 537 20.955 31.519 41.313 1.00 0.00 C ATOM 233 C ASP A 537 22.438 31.208 41.034 1.00 0.00 C ATOM 234 O ASP A 537 22.768 30.556 40.041 1.00 0.00 O ATOM 235 CB ASP A 537 20.200 32.186 40.135 1.00 0.00 C ATOM 236 CG ASP A 537 20.078 33.716 40.139 1.00 0.00 C ATOM 237 OD1 ASP A 537 20.608 34.380 39.216 1.00 0.00 O ATOM 238 OD2 ASP A 537 19.354 34.275 41.000 1.00 0.00 O ATOM 239 H ASP A 537 20.976 33.048 42.848 1.00 0.00 H ATOM 240 N GLU A 538 23.340 31.654 41.910 1.00 0.00 N ATOM 241 CA GLU A 538 24.782 31.676 41.682 1.00 0.00 C ATOM 242 C GLU A 538 25.500 30.313 41.909 1.00 0.00 C ATOM 243 O GLU A 538 25.103 29.522 42.772 1.00 0.00 O ATOM 244 CB GLU A 538 25.343 32.863 42.490 1.00 0.00 C ATOM 245 CG GLU A 538 24.989 34.249 41.886 1.00 0.00 C ATOM 246 CD GLU A 538 23.502 34.683 41.846 1.00 0.00 C ATOM 247 OE1 GLU A 538 23.138 35.568 41.030 1.00 0.00 O ATOM 248 OE2 GLU A 538 22.686 34.224 42.679 1.00 0.00 O ATOM 249 H GLU A 538 22.991 32.012 42.822 1.00 0.00 H ATOM 250 N LEU A 539 26.541 30.023 41.111 1.00 0.00 N ATOM 251 CA LEU A 539 27.372 28.800 41.062 1.00 0.00 C ATOM 252 C LEU A 539 28.679 28.996 41.860 1.00 0.00 C ATOM 253 O LEU A 539 29.316 30.040 41.740 1.00 0.00 O ATOM 254 CB LEU A 539 27.736 28.491 39.581 1.00 0.00 C ATOM 255 CG LEU A 539 27.737 27.018 39.112 1.00 0.00 C ATOM 256 CD1 LEU A 539 28.391 26.879 37.745 1.00 0.00 C ATOM 257 CD2 LEU A 539 28.475 26.072 40.050 1.00 0.00 C ATOM 258 H LEU A 539 26.800 30.765 40.430 1.00 0.00 H ATOM 259 N GLN A 540 29.118 27.999 42.632 1.00 0.00 N ATOM 260 CA GLN A 540 30.400 28.023 43.357 1.00 0.00 C ATOM 261 C GLN A 540 31.557 27.434 42.523 1.00 0.00 C ATOM 262 O GLN A 540 31.417 26.347 41.961 1.00 0.00 O ATOM 263 CB GLN A 540 30.223 27.244 44.666 1.00 0.00 C ATOM 264 CG GLN A 540 31.423 27.405 45.615 1.00 0.00 C ATOM 265 CD GLN A 540 31.388 26.425 46.778 1.00 0.00 C ATOM 266 OE1 GLN A 540 32.109 25.432 46.827 1.00 0.00 O ATOM 267 NE2 GLN A 540 30.422 26.539 47.648 1.00 0.00 N ATOM 268 HE22 GLN A 540 29.798 27.371 47.626 1.00 0.00 H ATOM 269 HE21 GLN A 540 30.276 25.798 48.363 1.00 0.00 H ATOM 270 H GLN A 540 28.519 27.154 42.727 1.00 0.00 H ATOM 271 N LEU A 541 32.722 28.095 42.499 1.00 0.00 N ATOM 272 CA LEU A 541 33.922 27.675 41.750 1.00 0.00 C ATOM 273 C LEU A 541 35.171 27.597 42.639 1.00 0.00 C ATOM 274 O LEU A 541 35.365 28.421 43.534 1.00 0.00 O ATOM 275 CB LEU A 541 34.174 28.642 40.568 1.00 0.00 C ATOM 276 CG LEU A 541 33.035 28.752 39.535 1.00 0.00 C ATOM 277 CD1 LEU A 541 33.455 29.701 38.414 1.00 0.00 C ATOM 278 CD2 LEU A 541 32.690 27.402 38.915 1.00 0.00 C ATOM 279 H LEU A 541 32.786 28.974 43.052 1.00 0.00 H ATOM 280 N LYS A 542 36.066 26.647 42.360 1.00 0.00 N ATOM 281 CA LYS A 542 37.430 26.572 42.913 1.00 0.00 C ATOM 282 C LYS A 542 38.430 26.817 41.789 1.00 0.00 C ATOM 283 O LYS A 542 38.213 26.332 40.684 1.00 0.00 O ATOM 284 CB LYS A 542 37.590 25.183 43.565 1.00 0.00 C ATOM 285 CG LYS A 542 38.674 25.020 44.643 1.00 0.00 C ATOM 286 CD LYS A 542 40.125 24.997 44.147 1.00 0.00 C ATOM 287 CE LYS A 542 41.053 24.521 45.269 1.00 0.00 C ATOM 288 NZ LYS A 542 42.474 24.720 44.911 1.00 0.00 N ATOM 289 HZ1 LYS A 542 42.692 24.180 44.049 1.00 0.00 H ATOM 290 HZ2 LYS A 542 42.649 25.731 44.742 1.00 0.00 H ATOM 291 HZ3 LYS A 542 43.077 24.388 45.691 1.00 0.00 H ATOM 292 H LYS A 542 35.777 25.898 41.698 1.00 0.00 H ATOM 293 N ALA A 543 39.522 27.540 42.044 1.00 0.00 N ATOM 294 CA ALA A 543 40.601 27.728 41.070 1.00 0.00 C ATOM 295 C ALA A 543 41.085 26.369 40.521 1.00 0.00 C ATOM 296 O ALA A 543 41.671 25.565 41.247 1.00 0.00 O ATOM 297 CB ALA A 543 41.739 28.511 41.737 1.00 0.00 C ATOM 298 H ALA A 543 39.612 27.991 42.977 1.00 0.00 H ATOM 299 N GLY A 544 40.780 26.110 39.249 1.00 0.00 N ATOM 300 CA GLY A 544 41.034 24.849 38.546 1.00 0.00 C ATOM 301 C GLY A 544 39.774 24.102 38.088 1.00 0.00 C ATOM 302 O GLY A 544 39.907 23.150 37.319 1.00 0.00 O ATOM 303 H GLY A 544 40.321 26.870 38.708 1.00 0.00 H ATOM 304 N ASP A 545 38.566 24.518 38.491 1.00 0.00 N ATOM 305 CA ASP A 545 37.309 23.863 38.115 1.00 0.00 C ATOM 306 C ASP A 545 36.897 24.082 36.659 1.00 0.00 C ATOM 307 O ASP A 545 36.683 25.228 36.257 1.00 0.00 O ATOM 308 CB ASP A 545 36.163 24.253 39.076 1.00 0.00 C ATOM 309 CG ASP A 545 36.105 23.485 40.399 1.00 0.00 C ATOM 310 OD1 ASP A 545 35.474 23.998 41.351 1.00 0.00 O ATOM 311 OD2 ASP A 545 36.582 22.326 40.477 1.00 0.00 O ATOM 312 H ASP A 545 38.517 25.355 39.107 1.00 0.00 H ATOM 313 N VAL A 546 36.737 23.015 35.870 1.00 0.00 N ATOM 314 CA VAL A 546 36.038 23.110 34.580 1.00 0.00 C ATOM 315 C VAL A 546 34.537 23.309 34.800 1.00 0.00 C ATOM 316 O VAL A 546 33.935 22.622 35.631 1.00 0.00 O ATOM 317 CB VAL A 546 36.346 21.950 33.605 1.00 0.00 C ATOM 318 CG1 VAL A 546 35.869 22.273 32.189 1.00 0.00 C ATOM 319 CG2 VAL A 546 37.847 21.640 33.524 1.00 0.00 C ATOM 320 H VAL A 546 37.116 22.096 36.176 1.00 0.00 H ATOM 321 N VAL A 547 33.924 24.228 34.054 1.00 0.00 N ATOM 322 CA VAL A 547 32.480 24.496 34.035 1.00 0.00 C ATOM 323 C VAL A 547 31.926 24.364 32.631 1.00 0.00 C ATOM 324 O VAL A 547 32.423 24.990 31.695 1.00 0.00 O ATOM 325 CB VAL A 547 32.039 25.811 34.730 1.00 0.00 C ATOM 326 CG1 VAL A 547 30.665 25.658 35.379 1.00 0.00 C ATOM 327 CG2 VAL A 547 33.023 26.319 35.779 1.00 0.00 C ATOM 328 H VAL A 547 34.521 24.807 33.430 1.00 0.00 H ATOM 329 N LEU A 548 30.929 23.506 32.473 1.00 0.00 N ATOM 330 CA LEU A 548 30.261 23.259 31.209 1.00 0.00 C ATOM 331 C LEU A 548 29.226 24.377 30.988 1.00 0.00 C ATOM 332 O LEU A 548 28.160 24.350 31.605 1.00 0.00 O ATOM 333 CB LEU A 548 29.604 21.865 31.261 1.00 0.00 C ATOM 334 CG LEU A 548 30.439 20.664 31.750 1.00 0.00 C ATOM 335 CD1 LEU A 548 29.559 19.441 31.978 1.00 0.00 C ATOM 336 CD2 LEU A 548 31.491 20.253 30.736 1.00 0.00 C ATOM 337 H LEU A 548 30.605 22.976 33.307 1.00 0.00 H ATOM 338 N VAL A 549 29.543 25.377 30.163 1.00 0.00 N ATOM 339 CA VAL A 549 28.582 26.439 29.781 1.00 0.00 C ATOM 340 C VAL A 549 27.327 25.912 29.060 1.00 0.00 C ATOM 341 O VAL A 549 27.427 25.183 28.069 1.00 0.00 O ATOM 342 CB VAL A 549 29.251 27.563 28.970 1.00 0.00 C ATOM 343 CG1 VAL A 549 28.365 28.804 28.876 1.00 0.00 C ATOM 344 CG2 VAL A 549 30.577 27.970 29.623 1.00 0.00 C ATOM 345 H VAL A 549 30.506 25.413 29.771 1.00 0.00 H ATOM 346 N ILE A 550 26.139 26.323 29.517 1.00 0.00 N ATOM 347 CA ILE A 550 24.816 25.997 28.954 1.00 0.00 C ATOM 348 C ILE A 550 24.003 27.290 28.694 1.00 0.00 C ATOM 349 O ILE A 550 24.268 28.327 29.311 1.00 0.00 O ATOM 350 CB ILE A 550 24.036 25.034 29.889 1.00 0.00 C ATOM 351 CG1 ILE A 550 23.675 25.720 31.229 1.00 0.00 C ATOM 352 CG2 ILE A 550 24.793 23.703 30.066 1.00 0.00 C ATOM 353 CD1 ILE A 550 23.089 24.812 32.316 1.00 0.00 C ATOM 354 H ILE A 550 26.150 26.936 30.357 1.00 0.00 H ATOM 355 N PRO A 551 23.006 27.254 27.792 1.00 0.00 N ATOM 356 CA PRO A 551 22.068 28.352 27.573 1.00 0.00 C ATOM 357 C PRO A 551 21.034 28.454 28.710 1.00 0.00 C ATOM 358 O PRO A 551 20.677 27.453 29.346 1.00 0.00 O ATOM 359 CB PRO A 551 21.421 28.060 26.215 1.00 0.00 C ATOM 360 CG PRO A 551 21.432 26.534 26.132 1.00 0.00 C ATOM 361 CD PRO A 551 22.695 26.146 26.903 1.00 0.00 C ATOM 362 N PHE A 552 20.545 29.671 28.951 1.00 0.00 N ATOM 363 CA PHE A 552 19.594 30.017 30.016 1.00 0.00 C ATOM 364 C PHE A 552 18.153 29.491 29.897 1.00 0.00 C ATOM 365 O PHE A 552 17.657 29.273 28.793 1.00 0.00 O ATOM 366 CB PHE A 552 19.614 31.532 30.275 1.00 0.00 C ATOM 367 CG PHE A 552 20.781 32.048 31.095 1.00 0.00 C ATOM 368 CD1 PHE A 552 22.051 32.212 30.510 1.00 0.00 C ATOM 369 CD2 PHE A 552 20.581 32.427 32.434 1.00 0.00 C ATOM 370 CE1 PHE A 552 23.110 32.763 31.256 1.00 0.00 C ATOM 371 CE2 PHE A 552 21.638 32.974 33.179 1.00 0.00 C ATOM 372 CZ PHE A 552 22.904 33.148 32.591 1.00 0.00 C ATOM 373 H PHE A 552 20.865 30.442 28.331 1.00 0.00 H ATOM 374 N GLN A 553 17.440 29.359 31.025 1.00 0.00 N ATOM 375 CA GLN A 553 15.999 29.044 31.044 1.00 0.00 C ATOM 376 C GLN A 553 15.080 30.226 30.677 1.00 0.00 C ATOM 377 O GLN A 553 13.896 30.019 30.405 1.00 0.00 O ATOM 378 CB GLN A 553 15.597 28.468 32.408 1.00 0.00 C ATOM 379 CG GLN A 553 15.758 29.415 33.612 1.00 0.00 C ATOM 380 CD GLN A 553 15.306 28.745 34.907 1.00 0.00 C ATOM 381 OE1 GLN A 553 14.150 28.815 35.302 1.00 0.00 O ATOM 382 NE2 GLN A 553 16.110 27.905 35.510 1.00 0.00 N ATOM 383 HE22 GLN A 553 17.099 27.819 35.201 1.00 0.00 H ATOM 384 HE21 GLN A 553 15.759 27.324 36.298 1.00 0.00 H ATOM 385 H GLN A 553 17.929 29.485 31.934 1.00 0.00 H ATOM 386 N ASN A 554 15.606 31.454 30.686 1.00 0.00 N ATOM 387 CA ASN A 554 14.964 32.666 30.173 1.00 0.00 C ATOM 388 C ASN A 554 16.031 33.748 29.883 1.00 0.00 C ATOM 389 O ASN A 554 17.043 33.803 30.585 1.00 0.00 O ATOM 390 CB ASN A 554 13.927 33.204 31.190 1.00 0.00 C ATOM 391 CG ASN A 554 12.467 33.099 30.765 1.00 0.00 C ATOM 392 OD1 ASN A 554 12.111 32.862 29.617 1.00 0.00 O ATOM 393 ND2 ASN A 554 11.554 33.331 31.673 1.00 0.00 N ATOM 394 HD22 ASN A 554 11.835 33.534 32.653 1.00 0.00 H ATOM 395 HD21 ASN A 554 10.547 33.312 31.414 1.00 0.00 H ATOM 396 H ASN A 554 16.557 31.559 31.094 1.00 0.00 H ATOM 397 N PRO A 555 15.796 34.669 28.934 1.00 0.00 N ATOM 398 CA PRO A 555 16.742 35.733 28.579 1.00 0.00 C ATOM 399 C PRO A 555 16.866 36.810 29.673 1.00 0.00 C ATOM 400 O PRO A 555 17.932 37.394 29.860 1.00 0.00 O ATOM 401 CB PRO A 555 16.192 36.307 27.271 1.00 0.00 C ATOM 402 CG PRO A 555 14.681 36.095 27.395 1.00 0.00 C ATOM 403 CD PRO A 555 14.566 34.787 28.173 1.00 0.00 C ATOM 404 N GLU A 556 15.805 37.048 30.450 1.00 0.00 N ATOM 405 CA GLU A 556 15.822 37.979 31.590 1.00 0.00 C ATOM 406 C GLU A 556 16.646 37.454 32.783 1.00 0.00 C ATOM 407 O GLU A 556 17.099 38.228 33.627 1.00 0.00 O ATOM 408 CB GLU A 556 14.373 38.288 32.003 1.00 0.00 C ATOM 409 CG GLU A 556 13.617 37.114 32.655 1.00 0.00 C ATOM 410 CD GLU A 556 12.176 37.456 33.059 1.00 0.00 C ATOM 411 OE1 GLU A 556 11.655 38.527 32.658 1.00 0.00 O ATOM 412 OE2 GLU A 556 11.538 36.641 33.767 1.00 0.00 O ATOM 413 H GLU A 556 14.918 36.548 30.237 1.00 0.00 H ATOM 414 N GLU A 557 16.859 36.137 32.853 1.00 0.00 N ATOM 415 CA GLU A 557 17.636 35.490 33.914 1.00 0.00 C ATOM 416 C GLU A 557 19.154 35.598 33.701 1.00 0.00 C ATOM 417 O GLU A 557 19.925 35.509 34.663 1.00 0.00 O ATOM 418 CB GLU A 557 17.213 34.020 34.027 1.00 0.00 C ATOM 419 CG GLU A 557 15.749 33.806 34.441 1.00 0.00 C ATOM 420 CD GLU A 557 15.377 34.309 35.847 1.00 0.00 C ATOM 421 OE1 GLU A 557 14.217 34.084 36.257 1.00 0.00 O ATOM 422 OE2 GLU A 557 16.204 34.878 36.595 1.00 0.00 O ATOM 423 H GLU A 557 16.449 35.535 32.111 1.00 0.00 H ATOM 424 N GLN A 558 19.576 35.819 32.450 1.00 0.00 N ATOM 425 CA GLN A 558 20.958 36.121 32.079 1.00 0.00 C ATOM 426 C GLN A 558 21.381 37.509 32.555 1.00 0.00 C ATOM 427 O GLN A 558 21.053 38.545 31.968 1.00 0.00 O ATOM 428 CB GLN A 558 21.184 35.903 30.575 1.00 0.00 C ATOM 429 CG GLN A 558 22.645 36.217 30.197 1.00 0.00 C ATOM 430 CD GLN A 558 23.171 35.517 28.946 1.00 0.00 C ATOM 431 OE1 GLN A 558 22.556 34.654 28.332 1.00 0.00 O ATOM 432 NE2 GLN A 558 24.376 35.846 28.545 1.00 0.00 N ATOM 433 HE22 GLN A 558 24.912 36.577 29.055 1.00 0.00 H ATOM 434 HE21 GLN A 558 24.795 35.376 27.717 1.00 0.00 H ATOM 435 H GLN A 558 18.871 35.773 31.687 1.00 0.00 H ATOM 436 N ASP A 559 22.165 37.495 33.628 1.00 0.00 N ATOM 437 CA ASP A 559 22.805 38.655 34.222 1.00 0.00 C ATOM 438 C ASP A 559 23.968 39.231 33.398 1.00 0.00 C ATOM 439 O ASP A 559 24.743 38.491 32.786 1.00 0.00 O ATOM 440 CB ASP A 559 23.088 38.396 35.715 1.00 0.00 C ATOM 441 CG ASP A 559 21.813 38.480 36.561 1.00 0.00 C ATOM 442 OD1 ASP A 559 21.046 39.447 36.350 1.00 0.00 O ATOM 443 OD2 ASP A 559 21.583 37.629 37.460 1.00 0.00 O ATOM 444 H ASP A 559 22.335 36.574 34.081 1.00 0.00 H ATOM 445 N GLU A 560 24.077 40.555 33.308 1.00 0.00 N ATOM 446 CA GLU A 560 25.072 41.200 32.444 1.00 0.00 C ATOM 447 C GLU A 560 26.496 41.000 32.999 1.00 0.00 C ATOM 448 O GLU A 560 26.765 41.318 34.158 1.00 0.00 O ATOM 449 CB GLU A 560 24.705 42.681 32.264 1.00 0.00 C ATOM 450 CG GLU A 560 25.524 43.364 31.163 1.00 0.00 C ATOM 451 CD GLU A 560 25.177 42.816 29.773 1.00 0.00 C ATOM 452 OE1 GLU A 560 25.875 41.880 29.303 1.00 0.00 O ATOM 453 OE2 GLU A 560 24.209 43.318 29.148 1.00 0.00 O ATOM 454 H GLU A 560 23.436 41.152 33.869 1.00 0.00 H ATOM 455 N GLY A 561 27.410 40.448 32.197 1.00 0.00 N ATOM 456 CA GLY A 561 28.748 40.036 32.649 1.00 0.00 C ATOM 457 C GLY A 561 28.822 38.631 33.274 1.00 0.00 C ATOM 458 O GLY A 561 29.896 38.213 33.703 1.00 0.00 O ATOM 459 H GLY A 561 27.162 40.301 31.198 1.00 0.00 H ATOM 460 N TRP A 562 27.702 37.898 33.339 1.00 0.00 N ATOM 461 CA TRP A 562 27.609 36.542 33.895 1.00 0.00 C ATOM 462 C TRP A 562 27.549 35.440 32.822 1.00 0.00 C ATOM 463 O TRP A 562 27.246 35.714 31.654 1.00 0.00 O ATOM 464 CB TRP A 562 26.419 36.487 34.868 1.00 0.00 C ATOM 465 CG TRP A 562 26.608 37.269 36.125 1.00 0.00 C ATOM 466 CD1 TRP A 562 26.635 38.617 36.216 1.00 0.00 C ATOM 467 CD2 TRP A 562 27.041 36.785 37.426 1.00 0.00 C ATOM 468 NE1 TRP A 562 27.049 38.987 37.477 1.00 0.00 N ATOM 469 CE2 TRP A 562 27.329 37.899 38.259 1.00 0.00 C ATOM 470 CE3 TRP A 562 27.197 35.512 37.993 1.00 0.00 C ATOM 471 CZ2 TRP A 562 27.788 37.761 39.571 1.00 0.00 C ATOM 472 CZ3 TRP A 562 27.653 35.357 39.314 1.00 0.00 C ATOM 473 CH2 TRP A 562 27.952 36.476 40.105 1.00 0.00 C ATOM 474 HE1 TRP A 562 27.138 39.973 37.796 1.00 0.00 H ATOM 475 H TRP A 562 26.829 38.323 32.966 1.00 0.00 H ATOM 476 N LEU A 563 27.798 34.190 33.222 1.00 0.00 N ATOM 477 CA LEU A 563 27.596 32.973 32.417 1.00 0.00 C ATOM 478 C LEU A 563 26.859 31.915 33.248 1.00 0.00 C ATOM 479 O LEU A 563 27.029 31.890 34.465 1.00 0.00 O ATOM 480 CB LEU A 563 28.959 32.410 31.960 1.00 0.00 C ATOM 481 CG LEU A 563 29.531 33.000 30.660 1.00 0.00 C ATOM 482 CD1 LEU A 563 30.888 32.354 30.369 1.00 0.00 C ATOM 483 CD2 LEU A 563 28.635 32.749 29.442 1.00 0.00 C ATOM 484 H LEU A 563 28.167 34.065 34.186 1.00 0.00 H ATOM 485 N MET A 564 26.074 31.036 32.615 1.00 0.00 N ATOM 486 CA MET A 564 25.482 29.853 33.249 1.00 0.00 C ATOM 487 C MET A 564 26.176 28.560 32.813 1.00 0.00 C ATOM 488 O MET A 564 26.491 28.353 31.642 1.00 0.00 O ATOM 489 CB MET A 564 23.973 29.791 32.975 1.00 0.00 C ATOM 490 CG MET A 564 23.296 28.588 33.647 1.00 0.00 C ATOM 491 SD MET A 564 21.486 28.584 33.589 1.00 0.00 S ATOM 492 CE MET A 564 21.136 29.829 34.858 1.00 0.00 C ATOM 493 H MET A 564 25.870 31.202 31.609 1.00 0.00 H ATOM 494 N GLY A 565 26.359 27.643 33.756 1.00 0.00 N ATOM 495 CA GLY A 565 26.878 26.307 33.512 1.00 0.00 C ATOM 496 C GLY A 565 26.671 25.369 34.693 1.00 0.00 C ATOM 497 O GLY A 565 26.025 25.709 35.685 1.00 0.00 O ATOM 498 H GLY A 565 26.115 27.898 34.734 1.00 0.00 H ATOM 499 N VAL A 566 27.261 24.185 34.584 1.00 0.00 N ATOM 500 CA VAL A 566 27.396 23.198 35.665 1.00 0.00 C ATOM 501 C VAL A 566 28.849 22.741 35.738 1.00 0.00 C ATOM 502 O VAL A 566 29.506 22.603 34.703 1.00 0.00 O ATOM 503 CB VAL A 566 26.402 22.032 35.473 1.00 0.00 C ATOM 504 CG1 VAL A 566 26.672 21.238 34.188 1.00 0.00 C ATOM 505 CG2 VAL A 566 26.426 21.045 36.646 1.00 0.00 C ATOM 506 H VAL A 566 27.661 23.935 33.657 1.00 0.00 H ATOM 507 N LYS A 567 29.391 22.541 36.940 1.00 0.00 N ATOM 508 CA LYS A 567 30.752 22.031 37.100 1.00 0.00 C ATOM 509 C LYS A 567 30.920 20.676 36.431 1.00 0.00 C ATOM 510 O LYS A 567 30.076 19.792 36.558 1.00 0.00 O ATOM 511 CB LYS A 567 31.150 22.010 38.581 1.00 0.00 C ATOM 512 CG LYS A 567 31.768 23.371 38.944 1.00 0.00 C ATOM 513 CD LYS A 567 32.423 23.365 40.320 1.00 0.00 C ATOM 514 CE LYS A 567 31.407 23.257 41.459 1.00 0.00 C ATOM 515 NZ LYS A 567 32.106 23.170 42.759 1.00 0.00 N ATOM 516 HZ1 LYS A 567 32.718 22.329 42.767 1.00 0.00 H ATOM 517 HZ2 LYS A 567 32.685 24.023 42.898 1.00 0.00 H ATOM 518 HZ3 LYS A 567 31.405 23.097 43.524 1.00 0.00 H ATOM 519 H LYS A 567 28.829 22.754 37.789 1.00 0.00 H ATOM 520 N GLU A 568 32.027 20.502 35.723 1.00 0.00 N ATOM 521 CA GLU A 568 32.288 19.260 35.015 1.00 0.00 C ATOM 522 C GLU A 568 32.354 18.067 35.968 1.00 0.00 C ATOM 523 O GLU A 568 31.751 17.049 35.648 1.00 0.00 O ATOM 524 CB GLU A 568 33.557 19.380 34.170 1.00 0.00 C ATOM 525 CG GLU A 568 33.840 18.074 33.421 1.00 0.00 C ATOM 526 CD GLU A 568 34.821 18.272 32.271 1.00 0.00 C ATOM 527 OE1 GLU A 568 35.944 18.781 32.475 1.00 0.00 O ATOM 528 OE2 GLU A 568 34.496 17.837 31.150 1.00 0.00 O ATOM 529 H GLU A 568 32.725 21.272 35.673 1.00 0.00 H ATOM 530 N SER A 569 32.973 18.175 37.152 1.00 0.00 N ATOM 531 CA SER A 569 32.972 17.047 38.100 1.00 0.00 C ATOM 532 C SER A 569 31.577 16.789 38.679 1.00 0.00 C ATOM 533 O SER A 569 31.179 15.634 38.809 1.00 0.00 O ATOM 534 CB SER A 569 33.986 17.249 39.226 1.00 0.00 C ATOM 535 OG SER A 569 35.297 17.355 38.697 1.00 0.00 O ATOM 536 HG SER A 569 35.941 17.485 39.438 1.00 0.00 H ATOM 537 H SER A 569 33.457 19.061 37.403 1.00 0.00 H ATOM 538 N ASP A 570 30.783 17.841 38.915 1.00 0.00 N ATOM 539 CA ASP A 570 29.369 17.733 39.302 1.00 0.00 C ATOM 540 C ASP A 570 28.493 16.973 38.281 1.00 0.00 C ATOM 541 O ASP A 570 27.554 16.250 38.633 1.00 0.00 O ATOM 542 CB ASP A 570 28.789 19.134 39.595 1.00 0.00 C ATOM 543 CG ASP A 570 29.178 19.781 40.927 1.00 0.00 C ATOM 544 OD1 ASP A 570 30.256 19.490 41.499 1.00 0.00 O ATOM 545 OD2 ASP A 570 28.391 20.636 41.404 1.00 0.00 O ATOM 546 H ASP A 570 31.192 18.793 38.819 1.00 0.00 H ATOM 547 N TRP A 571 28.842 17.112 36.999 1.00 0.00 N ATOM 548 CA TRP A 571 28.239 16.410 35.868 1.00 0.00 C ATOM 549 C TRP A 571 28.839 15.014 35.608 1.00 0.00 C ATOM 550 O TRP A 571 28.097 14.090 35.293 1.00 0.00 O ATOM 551 CB TRP A 571 28.297 17.347 34.657 1.00 0.00 C ATOM 552 CG TRP A 571 27.770 16.798 33.368 1.00 0.00 C ATOM 553 CD1 TRP A 571 28.491 16.192 32.396 1.00 0.00 C ATOM 554 CD2 TRP A 571 26.375 16.585 33.008 1.00 0.00 C ATOM 555 NE1 TRP A 571 27.646 15.712 31.413 1.00 0.00 N ATOM 556 CE2 TRP A 571 26.324 15.923 31.746 1.00 0.00 C ATOM 557 CE3 TRP A 571 25.147 16.905 33.625 1.00 0.00 C ATOM 558 CZ2 TRP A 571 25.110 15.615 31.118 1.00 0.00 C ATOM 559 CZ3 TRP A 571 23.924 16.596 33.001 1.00 0.00 C ATOM 560 CH2 TRP A 571 23.901 15.946 31.756 1.00 0.00 C ATOM 561 HE1 TRP A 571 27.965 15.252 30.537 1.00 0.00 H ATOM 562 H TRP A 571 29.611 17.779 36.787 1.00 0.00 H ATOM 563 N ASN A 572 30.143 14.808 35.835 1.00 0.00 N ATOM 564 CA ASN A 572 30.863 13.520 35.741 1.00 0.00 C ATOM 565 C ASN A 572 30.488 12.559 36.900 1.00 0.00 C ATOM 566 O ASN A 572 30.655 11.343 36.792 1.00 0.00 O ATOM 567 CB ASN A 572 32.378 13.836 35.750 1.00 0.00 C ATOM 568 CG ASN A 572 33.252 12.899 34.933 1.00 0.00 C ATOM 569 OD1 ASN A 572 32.958 11.734 34.703 1.00 0.00 O ATOM 570 ND2 ASN A 572 34.372 13.404 34.469 1.00 0.00 N ATOM 571 HD22 ASN A 572 34.617 14.395 34.667 1.00 0.00 H ATOM 572 HD21 ASN A 572 35.014 12.813 33.903 1.00 0.00 H ATOM 573 H ASN A 572 30.707 15.639 36.105 1.00 0.00 H ATOM 574 N GLN A 573 29.985 13.100 38.013 1.00 0.00 N ATOM 575 CA GLN A 573 29.323 12.375 39.113 1.00 0.00 C ATOM 576 C GLN A 573 27.813 12.146 38.865 1.00 0.00 C ATOM 577 O GLN A 573 27.136 11.474 39.645 1.00 0.00 O ATOM 578 CB GLN A 573 29.550 13.160 40.417 1.00 0.00 C ATOM 579 CG GLN A 573 31.029 13.232 40.854 1.00 0.00 C ATOM 580 CD GLN A 573 31.348 14.482 41.675 1.00 0.00 C ATOM 581 OE1 GLN A 573 30.484 15.130 42.243 1.00 0.00 O ATOM 582 NE2 GLN A 573 32.597 14.874 41.786 1.00 0.00 N ATOM 583 HE22 GLN A 573 33.354 14.340 41.312 1.00 0.00 H ATOM 584 HE21 GLN A 573 32.829 15.718 42.348 1.00 0.00 H ATOM 585 H GLN A 573 30.068 14.132 38.113 1.00 0.00 H ATOM 586 N HIS A 574 27.283 12.720 37.778 1.00 0.00 N ATOM 587 CA HIS A 574 25.924 12.539 37.245 1.00 0.00 C ATOM 588 C HIS A 574 24.820 12.917 38.252 1.00 0.00 C ATOM 589 O HIS A 574 23.782 12.255 38.369 1.00 0.00 O ATOM 590 CB HIS A 574 25.764 11.151 36.596 1.00 0.00 C ATOM 591 CG HIS A 574 26.903 10.738 35.685 1.00 0.00 C ATOM 592 ND1 HIS A 574 27.470 11.478 34.673 1.00 0.00 N ATOM 593 CD2 HIS A 574 27.500 9.510 35.653 1.00 0.00 C ATOM 594 CE1 HIS A 574 28.427 10.743 34.087 1.00 0.00 C ATOM 595 NE2 HIS A 574 28.464 9.514 34.633 1.00 0.00 N ATOM 596 H HIS A 574 27.903 13.368 37.250 1.00 0.00 H ATOM 597 N LYS A 575 25.071 13.989 39.013 1.00 0.00 N ATOM 598 CA LYS A 575 24.169 14.577 40.014 1.00 0.00 C ATOM 599 C LYS A 575 23.019 15.368 39.375 1.00 0.00 C ATOM 600 O LYS A 575 23.078 15.697 38.190 1.00 0.00 O ATOM 601 CB LYS A 575 25.006 15.460 40.954 1.00 0.00 C ATOM 602 CG LYS A 575 26.011 14.636 41.777 1.00 0.00 C ATOM 603 CD LYS A 575 27.069 15.535 42.426 1.00 0.00 C ATOM 604 CE LYS A 575 27.672 14.831 43.648 1.00 0.00 C ATOM 605 NZ LYS A 575 28.741 15.634 44.283 1.00 0.00 N ATOM 606 HZ1 LYS A 575 29.503 15.800 43.595 1.00 0.00 H ATOM 607 HZ2 LYS A 575 28.349 16.546 44.595 1.00 0.00 H ATOM 608 HZ3 LYS A 575 29.119 15.119 45.104 1.00 0.00 H ATOM 609 H LYS A 575 25.994 14.451 38.884 1.00 0.00 H ATOM 610 N GLU A 576 21.998 15.695 40.168 1.00 0.00 N ATOM 611 CA GLU A 576 20.815 16.491 39.779 1.00 0.00 C ATOM 612 C GLU A 576 21.142 17.838 39.085 1.00 0.00 C ATOM 613 O GLU A 576 21.387 18.852 39.741 1.00 0.00 O ATOM 614 CB GLU A 576 19.877 16.683 40.991 1.00 0.00 C ATOM 615 CG GLU A 576 20.569 17.092 42.307 1.00 0.00 C ATOM 616 CD GLU A 576 21.085 15.936 43.188 1.00 0.00 C ATOM 617 OE1 GLU A 576 21.801 16.217 44.178 1.00 0.00 O ATOM 618 OE2 GLU A 576 20.793 14.745 42.912 1.00 0.00 O ATOM 619 H GLU A 576 22.038 15.359 41.151 1.00 0.00 H ATOM 620 N LEU A 577 21.119 17.860 37.747 1.00 0.00 N ATOM 621 CA LEU A 577 21.591 18.959 36.891 1.00 0.00 C ATOM 622 C LEU A 577 20.914 20.295 37.226 1.00 0.00 C ATOM 623 O LEU A 577 21.591 21.299 37.441 1.00 0.00 O ATOM 624 CB LEU A 577 21.331 18.552 35.425 1.00 0.00 C ATOM 625 CG LEU A 577 21.542 19.654 34.367 1.00 0.00 C ATOM 626 CD1 LEU A 577 22.997 20.112 34.265 1.00 0.00 C ATOM 627 CD2 LEU A 577 21.060 19.187 32.994 1.00 0.00 C ATOM 628 H LEU A 577 20.731 17.022 37.268 1.00 0.00 H ATOM 629 N GLU A 578 19.581 20.305 37.325 1.00 0.00 N ATOM 630 CA GLU A 578 18.796 21.529 37.559 1.00 0.00 C ATOM 631 C GLU A 578 18.997 22.162 38.951 1.00 0.00 C ATOM 632 O GLU A 578 18.596 23.309 39.177 1.00 0.00 O ATOM 633 CB GLU A 578 17.307 21.246 37.332 1.00 0.00 C ATOM 634 CG GLU A 578 16.968 20.828 35.892 1.00 0.00 C ATOM 635 CD GLU A 578 15.471 20.975 35.584 1.00 0.00 C ATOM 636 OE1 GLU A 578 14.645 21.060 36.526 1.00 0.00 O ATOM 637 OE2 GLU A 578 15.108 21.076 34.386 1.00 0.00 O ATOM 638 H GLU A 578 19.072 19.403 37.232 1.00 0.00 H ATOM 639 N LYS A 579 19.622 21.425 39.878 1.00 0.00 N ATOM 640 CA LYS A 579 20.047 21.899 41.205 1.00 0.00 C ATOM 641 C LYS A 579 21.561 22.126 41.301 1.00 0.00 C ATOM 642 O LYS A 579 22.009 22.925 42.119 1.00 0.00 O ATOM 643 CB LYS A 579 19.590 20.900 42.280 1.00 0.00 C ATOM 644 CG LYS A 579 18.070 20.645 42.360 1.00 0.00 C ATOM 645 CD LYS A 579 17.209 21.917 42.468 1.00 0.00 C ATOM 646 CE LYS A 579 15.746 21.637 42.856 1.00 0.00 C ATOM 647 NZ LYS A 579 15.044 20.754 41.893 1.00 0.00 N ATOM 648 HZ1 LYS A 579 15.040 21.201 40.954 1.00 0.00 H ATOM 649 HZ2 LYS A 579 15.536 19.839 41.841 1.00 0.00 H ATOM 650 HZ3 LYS A 579 14.065 20.605 42.211 1.00 0.00 H ATOM 651 H LYS A 579 19.824 20.433 39.640 1.00 0.00 H ATOM 652 N CYS A 580 22.354 21.443 40.478 1.00 0.00 N ATOM 653 CA CYS A 580 23.810 21.583 40.426 1.00 0.00 C ATOM 654 C CYS A 580 24.298 22.771 39.576 1.00 0.00 C ATOM 655 O CYS A 580 25.379 23.296 39.841 1.00 0.00 O ATOM 656 CB CYS A 580 24.398 20.257 39.927 1.00 0.00 C ATOM 657 SG CYS A 580 24.206 18.982 41.203 1.00 0.00 S ATOM 658 H CYS A 580 21.909 20.764 39.828 1.00 0.00 H ATOM 659 N ARG A 581 23.533 23.188 38.557 1.00 0.00 N ATOM 660 CA ARG A 581 23.843 24.350 37.701 1.00 0.00 C ATOM 661 C ARG A 581 23.694 25.688 38.434 1.00 0.00 C ATOM 662 O ARG A 581 22.996 25.780 39.444 1.00 0.00 O ATOM 663 CB ARG A 581 22.972 24.307 36.429 1.00 0.00 C ATOM 664 CG ARG A 581 21.489 24.614 36.700 1.00 0.00 C ATOM 665 CD ARG A 581 20.644 24.416 35.440 1.00 0.00 C ATOM 666 NE ARG A 581 19.233 24.714 35.729 1.00 0.00 N ATOM 667 CZ ARG A 581 18.162 24.422 35.019 1.00 0.00 C ATOM 668 NH1 ARG A 581 18.188 23.792 33.886 1.00 0.00 N ATOM 669 NH2 ARG A 581 16.993 24.749 35.468 1.00 0.00 N ATOM 670 HE ARG A 581 19.056 25.226 36.617 1.00 0.00 H ATOM 671 HH12 ARG A 581 17.301 23.595 33.380 1.00 0.00 H ATOM 672 HH11 ARG A 581 19.096 23.483 33.483 1.00 0.00 H ATOM 673 HH22 ARG A 581 16.142 24.523 34.915 1.00 0.00 H ATOM 674 HH21 ARG A 581 16.905 25.238 36.382 1.00 0.00 H ATOM 675 H ARG A 581 22.662 22.657 38.356 1.00 0.00 H ATOM 676 N GLY A 582 24.304 26.730 37.874 1.00 0.00 N ATOM 677 CA GLY A 582 24.227 28.109 38.372 1.00 0.00 C ATOM 678 C GLY A 582 24.895 29.145 37.472 1.00 0.00 C ATOM 679 O GLY A 582 25.552 28.802 36.486 1.00 0.00 O ATOM 680 H GLY A 582 24.876 26.555 37.023 1.00 0.00 H ATOM 681 N VAL A 583 24.748 30.420 37.843 1.00 0.00 N ATOM 682 CA VAL A 583 25.437 31.563 37.228 1.00 0.00 C ATOM 683 C VAL A 583 26.735 31.927 37.949 1.00 0.00 C ATOM 684 O VAL A 583 26.788 31.978 39.172 1.00 0.00 O ATOM 685 CB VAL A 583 24.515 32.780 37.020 1.00 0.00 C ATOM 686 CG1 VAL A 583 23.244 32.425 36.252 1.00 0.00 C ATOM 687 CG2 VAL A 583 24.080 33.437 38.327 1.00 0.00 C ATOM 688 H VAL A 583 24.095 30.619 38.628 1.00 0.00 H ATOM 689 N PHE A 584 27.788 32.217 37.193 1.00 0.00 N ATOM 690 CA PHE A 584 29.102 32.628 37.699 1.00 0.00 C ATOM 691 C PHE A 584 29.686 33.865 36.993 1.00 0.00 C ATOM 692 O PHE A 584 29.337 34.126 35.834 1.00 0.00 O ATOM 693 CB PHE A 584 30.091 31.458 37.689 1.00 0.00 C ATOM 694 CG PHE A 584 30.242 30.784 36.343 1.00 0.00 C ATOM 695 CD1 PHE A 584 31.267 31.191 35.469 1.00 0.00 C ATOM 696 CD2 PHE A 584 29.352 29.768 35.958 1.00 0.00 C ATOM 697 CE1 PHE A 584 31.409 30.570 34.218 1.00 0.00 C ATOM 698 CE2 PHE A 584 29.508 29.132 34.716 1.00 0.00 C ATOM 699 CZ PHE A 584 30.541 29.526 33.853 1.00 0.00 C ATOM 700 H PHE A 584 27.672 32.147 36.162 1.00 0.00 H ATOM 701 N PRO A 585 30.590 34.621 37.647 1.00 0.00 N ATOM 702 CA PRO A 585 31.368 35.660 36.984 1.00 0.00 C ATOM 703 C PRO A 585 32.330 35.026 35.975 1.00 0.00 C ATOM 704 O PRO A 585 33.333 34.411 36.340 1.00 0.00 O ATOM 705 CB PRO A 585 32.096 36.395 38.109 1.00 0.00 C ATOM 706 CG PRO A 585 32.245 35.341 39.206 1.00 0.00 C ATOM 707 CD PRO A 585 30.980 34.506 39.050 1.00 0.00 C ATOM 708 N GLU A 586 32.039 35.187 34.684 1.00 0.00 N ATOM 709 CA GLU A 586 32.856 34.671 33.573 1.00 0.00 C ATOM 710 C GLU A 586 34.343 35.069 33.679 1.00 0.00 C ATOM 711 O GLU A 586 35.226 34.306 33.271 1.00 0.00 O ATOM 712 CB GLU A 586 32.239 35.179 32.257 1.00 0.00 C ATOM 713 CG GLU A 586 32.408 36.695 32.056 1.00 0.00 C ATOM 714 CD GLU A 586 31.527 37.284 30.945 1.00 0.00 C ATOM 715 OE1 GLU A 586 31.035 36.536 30.069 1.00 0.00 O ATOM 716 OE2 GLU A 586 31.337 38.525 30.904 1.00 0.00 O ATOM 717 H GLU A 586 31.175 35.714 34.445 1.00 0.00 H ATOM 718 N ASN A 587 34.616 36.230 34.286 1.00 0.00 N ATOM 719 CA ASN A 587 35.937 36.809 34.515 1.00 0.00 C ATOM 720 C ASN A 587 36.781 36.068 35.572 1.00 0.00 C ATOM 721 O ASN A 587 37.999 36.255 35.615 1.00 0.00 O ATOM 722 CB ASN A 587 35.783 38.312 34.827 1.00 0.00 C ATOM 723 CG ASN A 587 34.799 38.658 35.934 1.00 0.00 C ATOM 724 OD1 ASN A 587 33.627 38.316 35.883 1.00 0.00 O ATOM 725 ND2 ASN A 587 35.218 39.385 36.939 1.00 0.00 N ATOM 726 HD22 ASN A 587 36.214 39.679 36.988 1.00 0.00 H ATOM 727 HD21 ASN A 587 34.555 39.668 37.688 1.00 0.00 H ATOM 728 H ASN A 587 33.802 36.777 34.631 1.00 0.00 H ATOM 729 N PHE A 588 36.183 35.181 36.376 1.00 0.00 N ATOM 730 CA PHE A 588 36.911 34.206 37.200 1.00 0.00 C ATOM 731 C PHE A 588 37.484 32.985 36.466 1.00 0.00 C ATOM 732 O PHE A 588 38.316 32.257 37.009 1.00 0.00 O ATOM 733 CB PHE A 588 36.107 33.798 38.444 1.00 0.00 C ATOM 734 CG PHE A 588 36.077 34.808 39.580 1.00 0.00 C ATOM 735 CD1 PHE A 588 36.594 34.459 40.842 1.00 0.00 C ATOM 736 CD2 PHE A 588 35.485 36.074 39.403 1.00 0.00 C ATOM 737 CE1 PHE A 588 36.504 35.361 41.918 1.00 0.00 C ATOM 738 CE2 PHE A 588 35.391 36.973 40.479 1.00 0.00 C ATOM 739 CZ PHE A 588 35.896 36.614 41.739 1.00 0.00 C ATOM 740 H PHE A 588 35.144 35.182 36.420 1.00 0.00 H ATOM 741 N THR A 589 37.034 32.747 35.230 1.00 0.00 N ATOM 742 CA THR A 589 37.364 31.576 34.412 1.00 0.00 C ATOM 743 C THR A 589 38.027 31.972 33.091 1.00 0.00 C ATOM 744 O THR A 589 38.130 33.157 32.768 1.00 0.00 O ATOM 745 CB THR A 589 36.102 30.734 34.160 1.00 0.00 C ATOM 746 OG1 THR A 589 35.143 31.446 33.404 1.00 0.00 O ATOM 747 CG2 THR A 589 35.415 30.204 35.426 1.00 0.00 C ATOM 748 HG1 THR A 589 34.880 32.265 33.894 1.00 0.00 H ATOM 749 H THR A 589 36.395 33.453 34.813 1.00 0.00 H ATOM 750 N GLU A 590 38.496 30.987 32.329 1.00 0.00 N ATOM 751 CA GLU A 590 38.994 31.169 30.961 1.00 0.00 C ATOM 752 C GLU A 590 38.255 30.234 30.001 1.00 0.00 C ATOM 753 O GLU A 590 38.001 29.077 30.337 1.00 0.00 O ATOM 754 CB GLU A 590 40.519 30.964 30.896 1.00 0.00 C ATOM 755 CG GLU A 590 40.984 29.496 30.935 1.00 0.00 C ATOM 756 CD GLU A 590 42.504 29.358 31.064 1.00 0.00 C ATOM 757 OE1 GLU A 590 43.264 30.300 30.737 1.00 0.00 O ATOM 758 OE2 GLU A 590 42.988 28.314 31.571 1.00 0.00 O ATOM 759 H GLU A 590 38.510 30.027 32.729 1.00 0.00 H ATOM 760 N ARG A 591 37.931 30.719 28.801 1.00 0.00 N ATOM 761 CA ARG A 591 37.392 29.918 27.693 1.00 0.00 C ATOM 762 C ARG A 591 38.420 28.866 27.257 1.00 0.00 C ATOM 763 O ARG A 591 39.494 29.197 26.751 1.00 0.00 O ATOM 764 CB ARG A 591 36.996 30.877 26.553 1.00 0.00 C ATOM 765 CG ARG A 591 36.424 30.195 25.300 1.00 0.00 C ATOM 766 CD ARG A 591 35.040 29.613 25.470 1.00 0.00 C ATOM 767 NE ARG A 591 34.573 29.054 24.186 1.00 0.00 N ATOM 768 CZ ARG A 591 33.770 29.618 23.303 1.00 0.00 C ATOM 769 NH1 ARG A 591 33.278 30.813 23.428 1.00 0.00 N ATOM 770 NH2 ARG A 591 33.438 28.994 22.215 1.00 0.00 N ATOM 771 HE ARG A 591 34.918 28.102 23.949 1.00 0.00 H ATOM 772 HH12 ARG A 591 32.650 31.196 22.693 1.00 0.00 H ATOM 773 HH11 ARG A 591 33.512 31.387 24.263 1.00 0.00 H ATOM 774 HH22 ARG A 591 32.805 29.449 21.527 1.00 0.00 H ATOM 775 HH21 ARG A 591 33.805 28.039 22.031 1.00 0.00 H ATOM 776 H ARG A 591 38.070 31.737 28.638 1.00 0.00 H ATOM 777 N VAL A 592 38.080 27.593 27.452 1.00 0.00 N ATOM 778 CA VAL A 592 38.904 26.436 27.050 1.00 0.00 C ATOM 779 C VAL A 592 38.413 25.926 25.681 1.00 0.00 C ATOM 780 O VAL A 592 37.243 26.129 25.332 1.00 0.00 O ATOM 781 CB VAL A 592 38.825 25.307 28.101 1.00 0.00 C ATOM 782 CG1 VAL A 592 39.774 25.597 29.267 1.00 0.00 C ATOM 783 CG2 VAL A 592 37.426 25.071 28.662 1.00 0.00 C ATOM 784 H VAL A 592 37.171 27.401 27.920 1.00 0.00 H ATOM 785 N PRO A 593 39.273 25.262 24.884 1.00 0.00 N ATOM 786 CA PRO A 593 38.946 24.776 23.536 1.00 0.00 C ATOM 787 C PRO A 593 37.923 23.632 23.539 1.00 0.00 C ATOM 788 O PRO A 593 37.820 22.902 24.551 1.00 0.00 O ATOM 789 CB PRO A 593 40.286 24.370 22.911 1.00 0.00 C ATOM 790 CG PRO A 593 41.153 24.004 24.114 1.00 0.00 C ATOM 791 CD PRO A 593 40.656 24.944 25.211 1.00 0.00 C ATOM 792 OXT PRO A 593 37.203 23.476 22.529 1.00 0.00 O TER 793 PRO A 593 HETATM 794 N SER A 1 46.408 39.404 46.471 1.00 0.24 N HETATM 795 CA SER A 1 46.733 40.328 45.365 1.00 0.09 C HETATM 796 C SER A 1 46.042 39.952 44.056 1.00 0.23 C HETATM 797 O SER A 1 45.834 38.774 43.776 1.00 -0.39 O HETATM 798 N SER A 1 45.709 40.958 43.233 1.00 -0.26 N HETATM 799 CA SER A 1 45.350 40.849 41.797 1.00 0.16 C HETATM 800 C SER A 1 44.179 39.916 41.483 1.00 0.21 C HETATM 801 O SER A 1 44.115 39.306 40.415 1.00 -0.39 O HETATM 802 N SER A 1 43.216 39.839 42.400 1.00 -0.26 N HETATM 803 CA SER A 1 41.978 39.045 42.233 1.00 0.13 C HETATM 804 C SER A 1 40.892 39.733 41.379 1.00 0.21 C HETATM 805 O SER A 1 40.758 40.957 41.453 1.00 -0.39 O HETATM 806 N SER A 1 40.096 38.995 40.580 1.00 -0.25 N HETATM 807 CA SER A 1 38.946 39.548 39.852 1.00 0.13 C HETATM 808 C SER A 1 37.763 39.912 40.772 1.00 0.20 C HETATM 809 O SER A 1 37.733 39.544 41.951 1.00 -0.39 O HETATM 810 N SER A 1 36.764 40.617 40.224 1.00 -0.26 N HETATM 811 CA SER A 1 35.545 41.058 40.941 1.00 0.13 C HETATM 812 C SER A 1 34.260 40.754 40.165 1.00 0.20 C HETATM 813 O SER A 1 34.143 41.104 38.988 1.00 -0.39 O HETATM 814 N SER A 1 33.283 40.101 40.796 1.00 -0.26 N HETATM 815 CA SER A 1 32.038 39.698 40.137 1.00 0.13 C HETATM 816 C SER A 1 31.159 40.908 39.732 1.00 0.21 C HETATM 817 O SER A 1 31.008 41.838 40.536 1.00 -0.39 O HETATM 818 N SER A 1 30.566 40.927 38.520 1.00 -0.25 N HETATM 819 CA SER A 1 29.798 42.073 38.024 1.00 0.13 C HETATM 820 C SER A 1 28.379 42.177 38.633 1.00 0.21 C HETATM 821 O SER A 1 27.870 41.194 39.184 1.00 -0.39 O HETATM 822 N SER A 1 27.715 43.349 38.550 1.00 -0.25 N HETATM 823 CA SER A 1 26.381 43.563 39.116 1.00 0.13 C HETATM 824 C SER A 1 25.274 42.831 38.335 1.00 0.20 C HETATM 825 O SER A 1 25.101 43.019 37.127 1.00 -0.39 O HETATM 826 N SER A 1 24.483 42.023 39.051 1.00 -0.26 N HETATM 827 CA SER A 1 23.274 41.345 38.542 1.00 0.13 C HETATM 828 C SER A 1 22.089 42.315 38.461 1.00 0.20 C HETATM 829 O SER A 1 22.078 43.334 39.154 1.00 -0.39 O HETATM 830 N SER A 1 21.107 42.043 37.596 1.00 -0.26 N HETATM 831 CA SER A 1 20.085 43.031 37.187 1.00 0.13 C HETATM 832 C SER A 1 18.654 42.587 37.527 1.00 0.20 C HETATM 833 O SER A 1 18.401 41.400 37.739 1.00 -0.39 O HETATM 834 N SER A 1 17.707 43.531 37.577 1.00 -0.26 N HETATM 835 CA SER A 1 16.281 43.253 37.861 1.00 0.13 C HETATM 836 C SER A 1 15.670 42.251 36.867 1.00 0.20 C HETATM 837 O SER A 1 15.977 42.318 35.675 1.00 -0.39 O HETATM 838 N SER A 1 14.764 41.369 37.311 1.00 -0.26 N HETATM 839 CA SER A 1 13.869 40.602 36.417 1.00 0.13 C HETATM 840 C SER A 1 12.551 40.192 37.085 1.00 0.20 C HETATM 841 O SER A 1 12.470 40.073 38.308 1.00 -0.39 O HETATM 842 N SER A 1 11.510 39.989 36.275 1.00 -0.27 N HETATM 843 CA SER A 1 10.173 39.583 36.731 1.00 0.12 C HETATM 844 C SER A 1 9.441 40.617 37.602 1.00 0.20 C HETATM 845 O SER A 1 8.612 40.234 38.435 1.00 -0.39 O HETATM 846 N SER A 1 9.772 41.910 37.478 1.00 -0.26 N HETATM 847 CA SER A 1 9.263 42.998 38.332 1.00 0.13 C HETATM 848 C SER A 1 7.804 43.350 38.008 1.00 0.20 C HETATM 849 O SER A 1 7.462 43.574 36.844 1.00 -0.39 O HETATM 850 N SER A 1 6.949 43.415 39.032 1.00 -0.26 N HETATM 851 CA SER A 1 5.506 43.678 38.910 1.00 0.15 C HETATM 852 C SER A 1 4.917 44.271 40.208 1.00 0.21 C HETATM 853 O SER A 1 5.226 43.796 41.299 1.00 -0.39 O HETATM 854 N SER A 1 4.039 45.271 40.080 1.00 -0.26 N HETATM 855 CA SER A 1 3.303 45.930 41.172 1.00 0.13 C HETATM 856 C SER A 1 1.852 46.235 40.747 1.00 0.20 C HETATM 857 O SER A 1 1.546 46.244 39.549 1.00 -0.39 O HETATM 858 N SER A 1 0.966 46.509 41.714 1.00 -0.27 N HETATM 859 CA SER A 1 -0.472 46.797 41.479 1.00 0.12 C HETATM 860 C SER A 1 -0.813 47.918 40.498 1.00 0.06 C HETATM 861 O SER A 1 -1.631 47.683 39.573 1.00 -0.57 O HETATM 862 OXT SER A 1 -0.278 49.039 40.668 1.00 -0.57 O HETATM 863 CB SER A 1 -1.315 46.902 42.764 1.00 0.09 C HETATM 864 OG1 SER A 1 -0.784 46.124 43.817 1.00 -0.39 O HETATM 865 H147 SER A 1 -1.333 46.218 44.587 1.00 0.21 H HETATM 866 CG2 SER A 1 -2.751 46.428 42.561 1.00 -0.04 C HETATM 867 H148 SER A 1 -3.306 46.524 43.506 1.00 0.03 H HETATM 868 H149 SER A 1 -2.748 45.375 42.243 1.00 0.03 H HETATM 869 H150 SER A 1 -3.234 47.043 41.788 1.00 0.03 H HETATM 870 H146 SER A 1 -1.328 47.958 43.071 1.00 0.06 H HETATM 871 H145 SER A 1 -0.837 45.887 40.981 1.00 0.08 H HETATM 872 H144 SER A 1 1.295 46.520 42.658 1.00 0.19 H HETATM 873 CB SER A 1 4.029 47.230 41.579 1.00 -0.01 C HETATM 874 CG SER A 1 5.452 47.062 42.145 1.00 -0.04 C HETATM 875 CD1 SER A 1 6.085 48.437 42.341 1.00 -0.06 C HETATM 876 H138 SER A 1 7.101 48.319 42.745 1.00 0.02 H HETATM 877 H139 SER A 1 5.477 49.024 43.045 1.00 0.02 H HETATM 878 H140 SER A 1 6.133 48.959 41.374 1.00 0.02 H HETATM 879 CD2 SER A 1 5.450 46.344 43.495 1.00 -0.06 C HETATM 880 H141 SER A 1 4.997 45.348 43.380 1.00 0.02 H HETATM 881 H142 SER A 1 4.867 46.930 44.221 1.00 0.02 H HETATM 882 H143 SER A 1 6.484 46.238 43.855 1.00 0.02 H HETATM 883 H137 SER A 1 6.051 46.479 41.430 1.00 0.03 H HETATM 884 H135 SER A 1 3.419 47.730 42.346 1.00 0.03 H HETATM 885 H136 SER A 1 4.095 47.871 40.688 1.00 0.03 H HETATM 886 H134 SER A 1 3.278 45.253 42.039 1.00 0.08 H HETATM 887 H133 SER A 1 3.865 45.604 39.153 1.00 0.19 H HETATM 888 CB SER A 1 4.788 42.375 38.482 1.00 0.08 C HETATM 889 CG SER A 1 3.313 42.346 38.857 1.00 0.18 C HETATM 890 OD1 SER A 1 2.471 42.940 38.197 1.00 -0.40 O HETATM 891 ND2 SER A 1 2.963 41.662 39.918 1.00 -0.30 N HETATM 892 H131 SER A 1 2.002 41.622 40.193 1.00 0.18 H HETATM 893 H132 SER A 1 3.656 41.180 40.453 1.00 0.18 H HETATM 894 H129 SER A 1 5.288 41.525 38.969 1.00 0.06 H HETATM 895 H130 SER A 1 4.872 42.273 37.390 1.00 0.06 H HETATM 896 H128 SER A 1 5.362 44.422 38.113 1.00 0.08 H HETATM 897 H127 SER A 1 7.317 43.274 39.951 1.00 0.19 H HETATM 898 CB SER A 1 10.230 44.194 38.218 1.00 -0.01 C HETATM 899 CG SER A 1 9.836 45.403 39.080 1.00 -0.02 C HETATM 900 CD SER A 1 11.001 46.392 39.230 1.00 0.06 C HETATM 901 NE SER A 1 10.583 47.578 40.003 1.00 -0.27 N HETATM 902 CZ SER A 1 10.182 48.741 39.523 1.00 0.29 C HETATM 903 NH1 SER A 1 10.226 49.042 38.259 1.00 -0.28 N HETATM 904 H123 SER A 1 9.900 49.965 37.938 1.00 0.26 H HETATM 905 H124 SER A 1 10.587 48.358 37.579 1.00 0.26 H HETATM 906 NH2 SER A 1 9.704 49.643 40.328 1.00 -0.28 N HETATM 907 H125 SER A 1 9.648 49.453 41.339 1.00 0.26 H HETATM 908 H126 SER A 1 9.382 50.547 39.955 1.00 0.26 H HETATM 909 H122 SER A 1 10.607 47.489 41.029 1.00 0.26 H HETATM 910 H120 SER A 1 11.335 46.711 38.231 1.00 0.07 H HETATM 911 H121 SER A 1 11.832 45.895 39.753 1.00 0.07 H HETATM 912 H118 SER A 1 9.538 45.048 40.078 1.00 0.03 H HETATM 913 H119 SER A 1 8.988 45.919 38.606 1.00 0.03 H HETATM 914 H116 SER A 1 10.260 44.515 37.166 1.00 0.03 H HETATM 915 H117 SER A 1 11.231 43.860 38.529 1.00 0.03 H HETATM 916 H115 SER A 1 9.284 42.650 39.375 1.00 0.08 H HETATM 917 H114 SER A 1 10.413 42.155 36.751 1.00 0.19 H HETATM 918 H112 SER A 1 10.279 38.658 37.316 1.00 0.08 H HETATM 919 H113 SER A 1 9.555 39.386 35.843 1.00 0.08 H HETATM 920 H111 SER A 1 11.649 40.122 35.294 1.00 0.19 H HETATM 921 CB SER A 1 14.600 39.410 35.757 1.00 -0.01 C HETATM 922 CG SER A 1 14.713 38.080 36.519 1.00 -0.02 C HETATM 923 CD SER A 1 15.346 38.143 37.910 1.00 0.06 C HETATM 924 NE SER A 1 16.709 38.701 37.914 1.00 -0.27 N HETATM 925 CZ SER A 1 17.854 38.067 37.745 1.00 0.29 C HETATM 926 NH1 SER A 1 17.979 36.832 37.360 1.00 -0.28 N HETATM 927 H107 SER A 1 18.916 36.418 37.255 1.00 0.26 H HETATM 928 H108 SER A 1 17.141 36.267 37.160 1.00 0.26 H HETATM 929 NH2 SER A 1 18.945 38.719 37.964 1.00 -0.28 N HETATM 930 H109 SER A 1 18.905 39.701 38.271 1.00 0.26 H HETATM 931 H110 SER A 1 19.856 38.257 37.832 1.00 0.26 H HETATM 932 H106 SER A 1 16.777 39.717 38.069 1.00 0.26 H HETATM 933 H104 SER A 1 15.387 37.123 38.320 1.00 0.07 H HETATM 934 H105 SER A 1 14.711 38.771 38.553 1.00 0.07 H HETATM 935 H102 SER A 1 15.318 37.395 35.907 1.00 0.03 H HETATM 936 H103 SER A 1 13.698 37.672 36.632 1.00 0.03 H HETATM 937 H100 SER A 1 15.626 39.743 35.540 1.00 0.03 H HETATM 938 H101 SER A 1 14.077 39.196 34.814 1.00 0.03 H HETATM 939 H99 SER A 1 13.594 41.285 35.600 1.00 0.08 H HETATM 940 H98 SER A 1 14.689 41.222 38.297 1.00 0.19 H HETATM 941 CB SER A 1 15.473 44.570 37.909 1.00 -0.01 C HETATM 942 CG SER A 1 14.979 45.163 36.569 1.00 -0.02 C HETATM 943 CD SER A 1 16.068 45.550 35.559 1.00 0.06 C HETATM 944 NE SER A 1 16.879 46.691 36.017 1.00 -0.27 N HETATM 945 CZ SER A 1 17.998 47.117 35.453 1.00 0.29 C HETATM 946 NH1 SER A 1 18.529 46.527 34.418 1.00 -0.28 N HETATM 947 H94 SER A 1 19.401 46.891 34.009 1.00 0.26 H HETATM 948 H95 SER A 1 18.076 45.697 34.010 1.00 0.26 H HETATM 949 NH2 SER A 1 18.622 48.158 35.911 1.00 -0.28 N HETATM 950 H96 SER A 1 18.249 48.664 36.727 1.00 0.26 H HETATM 951 H97 SER A 1 19.490 48.478 35.459 1.00 0.26 H HETATM 952 H93 SER A 1 16.547 47.201 36.848 1.00 0.26 H HETATM 953 H91 SER A 1 15.587 45.818 34.607 1.00 0.07 H HETATM 954 H92 SER A 1 16.730 44.685 35.405 1.00 0.07 H HETATM 955 H89 SER A 1 14.395 46.067 36.797 1.00 0.03 H HETATM 956 H90 SER A 1 14.328 44.417 36.091 1.00 0.03 H HETATM 957 H87 SER A 1 16.110 45.328 38.388 1.00 0.03 H HETATM 958 H88 SER A 1 14.586 44.388 38.534 1.00 0.03 H HETATM 959 H86 SER A 1 16.228 42.794 38.859 1.00 0.08 H HETATM 960 H85 SER A 1 17.978 44.479 37.413 1.00 0.19 H HETATM 961 CB SER A 1 20.247 43.356 35.687 1.00 -0.01 C HETATM 962 CG SER A 1 21.682 43.679 35.215 1.00 -0.02 C HETATM 963 CD SER A 1 22.337 44.872 35.928 1.00 0.06 C HETATM 964 NE SER A 1 23.744 45.035 35.503 1.00 -0.27 N HETATM 965 CZ SER A 1 24.259 46.030 34.800 1.00 0.29 C HETATM 966 NH1 SER A 1 23.560 47.033 34.365 1.00 -0.28 N HETATM 967 H81 SER A 1 24.015 47.781 33.822 1.00 0.26 H HETATM 968 H82 SER A 1 22.550 47.082 34.563 1.00 0.26 H HETATM 969 NH2 SER A 1 25.515 46.058 34.481 1.00 -0.28 N HETATM 970 H83 SER A 1 26.141 45.299 34.787 1.00 0.26 H HETATM 971 H84 SER A 1 25.887 46.839 33.922 1.00 0.26 H HETATM 972 H80 SER A 1 24.396 44.290 35.786 1.00 0.26 H HETATM 973 H78 SER A 1 22.307 44.703 37.014 1.00 0.07 H HETATM 974 H79 SER A 1 21.779 45.788 35.684 1.00 0.07 H HETATM 975 H76 SER A 1 21.647 43.900 34.138 1.00 0.03 H HETATM 976 H77 SER A 1 22.308 42.791 35.387 1.00 0.03 H HETATM 977 H74 SER A 1 19.614 44.227 35.461 1.00 0.03 H HETATM 978 H75 SER A 1 19.892 42.487 35.114 1.00 0.03 H HETATM 979 H73 SER A 1 20.277 43.956 37.751 1.00 0.08 H HETATM 980 H72 SER A 1 21.061 41.124 37.205 1.00 0.19 H HETATM 981 CB SER A 1 22.952 40.122 39.416 1.00 -0.01 C HETATM 982 CG SER A 1 24.081 39.068 39.415 1.00 -0.02 C HETATM 983 CD SER A 1 24.667 38.794 40.804 1.00 0.06 C HETATM 984 NE SER A 1 23.659 38.219 41.705 1.00 -0.27 N HETATM 985 CZ SER A 1 23.223 38.691 42.855 1.00 0.29 C HETATM 986 NH1 SER A 1 23.693 39.766 43.422 1.00 -0.28 N HETATM 987 H68 SER A 1 23.308 40.083 44.323 1.00 0.26 H HETATM 988 H69 SER A 1 24.449 40.299 42.969 1.00 0.26 H HETATM 989 NH2 SER A 1 22.275 38.059 43.472 1.00 -0.28 N HETATM 990 H70 SER A 1 21.873 37.204 43.061 1.00 0.26 H HETATM 991 H71 SER A 1 21.923 38.411 44.374 1.00 0.26 H HETATM 992 H67 SER A 1 23.238 37.331 41.397 1.00 0.26 H HETATM 993 H65 SER A 1 25.032 39.739 41.232 1.00 0.07 H HETATM 994 H66 SER A 1 25.505 38.088 40.706 1.00 0.07 H HETATM 995 H63 SER A 1 24.890 39.426 38.761 1.00 0.03 H HETATM 996 H64 SER A 1 23.677 38.126 39.016 1.00 0.03 H HETATM 997 H61 SER A 1 22.033 39.652 39.037 1.00 0.03 H HETATM 998 H62 SER A 1 22.790 40.462 40.450 1.00 0.03 H HETATM 999 H60 SER A 1 23.485 40.988 37.523 1.00 0.08 H HETATM 1000 H59 SER A 1 24.730 41.866 40.007 1.00 0.19 H HETATM 1001 CB SER A 1 26.176 45.081 39.119 1.00 -0.01 C HETATM 1002 CG SER A 1 27.050 45.566 37.965 1.00 -0.03 C HETATM 1003 CD SER A 1 28.223 44.586 37.972 1.00 0.04 C HETATM 1004 H57 SER A 1 28.579 44.410 36.946 1.00 0.05 H HETATM 1005 H58 SER A 1 29.047 44.982 38.583 1.00 0.05 H HETATM 1006 H55 SER A 1 27.396 46.595 38.139 1.00 0.03 H HETATM 1007 H56 SER A 1 26.504 45.519 37.011 1.00 0.03 H HETATM 1008 H53 SER A 1 26.506 45.520 40.072 1.00 0.03 H HETATM 1009 H54 SER A 1 25.120 45.335 38.945 1.00 0.03 H HETATM 1010 H52 SER A 1 26.365 43.192 40.151 1.00 0.08 H HETATM 1011 CB SER A 1 29.790 41.927 36.499 1.00 -0.01 C HETATM 1012 CG SER A 1 30.007 40.439 36.236 1.00 -0.03 C HETATM 1013 CD SER A 1 30.695 39.901 37.489 1.00 0.04 C HETATM 1014 H50 SER A 1 30.208 38.971 37.818 1.00 0.05 H HETATM 1015 H51 SER A 1 31.757 39.705 37.282 1.00 0.05 H HETATM 1016 H48 SER A 1 30.647 40.294 35.353 1.00 0.03 H HETATM 1017 H49 SER A 1 29.044 39.932 36.078 1.00 0.03 H HETATM 1018 H46 SER A 1 30.601 42.520 36.051 1.00 0.03 H HETATM 1019 H47 SER A 1 28.825 42.255 36.086 1.00 0.03 H HETATM 1020 H45 SER A 1 30.333 42.997 38.288 1.00 0.08 H HETATM 1021 CB SER A 1 31.275 38.733 41.047 1.00 -0.02 C HETATM 1022 H42 SER A 1 30.339 38.428 40.556 1.00 0.03 H HETATM 1023 H43 SER A 1 31.043 39.233 41.999 1.00 0.03 H HETATM 1024 H44 SER A 1 31.894 37.844 41.240 1.00 0.03 H HETATM 1025 H41 SER A 1 32.303 39.160 39.215 1.00 0.08 H HETATM 1026 H40 SER A 1 33.406 39.876 41.763 1.00 0.19 H HETATM 1027 CB SER A 1 35.607 42.545 41.359 1.00 -0.01 C HETATM 1028 CG1 SER A 1 34.481 42.899 42.340 1.00 -0.06 C HETATM 1029 H34 SER A 1 34.555 43.961 42.615 1.00 0.02 H HETATM 1030 H35 SER A 1 34.573 42.279 43.244 1.00 0.02 H HETATM 1031 H36 SER A 1 33.507 42.711 41.864 1.00 0.02 H HETATM 1032 CG2 SER A 1 36.942 42.927 42.016 1.00 -0.06 C HETATM 1033 H37 SER A 1 37.770 42.684 41.333 1.00 0.02 H HETATM 1034 H38 SER A 1 37.063 42.365 42.954 1.00 0.02 H HETATM 1035 H39 SER A 1 36.949 44.006 42.231 1.00 0.02 H HETATM 1036 H33 SER A 1 35.484 43.152 40.450 1.00 0.03 H HETATM 1037 H32 SER A 1 35.500 40.470 41.870 1.00 0.08 H HETATM 1038 H31 SER A 1 36.848 40.864 39.259 1.00 0.19 H HETATM 1039 CB SER A 1 38.564 38.466 38.835 1.00 -0.01 C HETATM 1040 CG SER A 1 38.978 37.175 39.531 1.00 -0.03 C HETATM 1041 CD SER A 1 40.243 37.577 40.283 1.00 0.04 C HETATM 1042 H29 SER A 1 40.335 36.998 41.214 1.00 0.05 H HETATM 1043 H30 SER A 1 41.131 37.407 39.656 1.00 0.05 H HETATM 1044 H27 SER A 1 39.189 36.382 38.799 1.00 0.03 H HETATM 1045 H28 SER A 1 38.197 36.833 40.226 1.00 0.03 H HETATM 1046 H25 SER A 1 39.113 38.599 37.891 1.00 0.03 H HETATM 1047 H26 SER A 1 37.483 38.477 38.634 1.00 0.03 H HETATM 1048 H24 SER A 1 39.256 40.460 39.321 1.00 0.08 H HETATM 1049 CB SER A 1 41.431 38.481 43.565 1.00 -0.01 C HETATM 1050 CG1 SER A 1 42.542 37.979 44.496 1.00 -0.06 C HETATM 1051 H18 SER A 1 42.096 37.591 45.423 1.00 0.02 H HETATM 1052 H19 SER A 1 43.222 38.809 44.736 1.00 0.02 H HETATM 1053 H20 SER A 1 43.105 37.177 43.996 1.00 0.02 H HETATM 1054 CG2 SER A 1 40.572 39.480 44.346 1.00 -0.06 C HETATM 1055 H21 SER A 1 39.766 39.855 43.698 1.00 0.02 H HETATM 1056 H22 SER A 1 41.198 40.322 44.677 1.00 0.02 H HETATM 1057 H23 SER A 1 40.135 38.980 45.223 1.00 0.02 H HETATM 1058 H17 SER A 1 40.793 37.622 43.308 1.00 0.03 H HETATM 1059 H16 SER A 1 42.283 38.163 41.650 1.00 0.08 H HETATM 1060 H15 SER A 1 43.337 40.348 43.252 1.00 0.19 H HETATM 1061 CB SER A 1 46.582 40.644 40.889 1.00 0.09 C HETATM 1062 OG1 SER A 1 47.164 39.370 41.063 1.00 -0.39 O HETATM 1063 H11 SER A 1 47.442 39.271 41.966 1.00 0.21 H HETATM 1064 CG2 SER A 1 47.683 41.666 41.159 1.00 -0.03 C HETATM 1065 H12 SER A 1 48.533 41.475 40.488 1.00 0.03 H HETATM 1066 H13 SER A 1 48.015 41.580 42.204 1.00 0.03 H HETATM 1067 H14 SER A 1 47.295 42.679 40.979 1.00 0.03 H HETATM 1068 H10 SER A 1 46.251 40.746 39.845 1.00 0.06 H HETATM 1069 H9 SER A 1 44.974 41.849 41.533 1.00 0.08 H HETATM 1070 H8 SER A 1 45.702 41.877 43.628 1.00 0.19 H HETATM 1071 CB SER A 1 48.248 40.363 45.142 1.00 0.10 C HETATM 1072 OG SER A 1 48.732 39.037 45.144 1.00 -0.39 O HETATM 1073 H7 SER A 1 48.312 38.547 44.447 1.00 0.21 H HETATM 1074 H5 SER A 1 48.729 40.935 45.950 1.00 0.06 H HETATM 1075 H6 SER A 1 48.470 40.837 44.175 1.00 0.06 H HETATM 1076 H4 SER A 1 46.396 41.334 45.653 1.00 0.11 H HETATM 1077 H1 SER A 1 46.889 39.698 47.307 1.00 0.20 H HETATM 1078 H2 SER A 1 46.700 38.471 46.226 1.00 0.20 H HETATM 1079 H3 SER A 1 45.413 39.413 46.635 1.00 0.20 H CONECT 1 2 5 6 7 CONECT 5 1 CONECT 6 1 CONECT 7 1 CONECT 794 795 1077 1078 1079 CONECT 795 794 796 1071 1076 CONECT 796 795 797 798 CONECT 797 796 CONECT 798 796 799 1070 CONECT 799 798 800 1061 1069 CONECT 800 799 801 802 CONECT 801 800 CONECT 802 800 803 1060 CONECT 803 802 804 1049 1059 CONECT 804 803 805 806 CONECT 805 804 CONECT 806 804 807 1041 CONECT 807 806 808 1039 1048 CONECT 808 807 809 810 CONECT 809 808 CONECT 810 808 811 1038 CONECT 811 810 812 1027 1037 CONECT 812 811 813 814 CONECT 813 812 CONECT 814 812 815 1026 CONECT 815 814 816 1021 1025 CONECT 816 815 817 818 CONECT 817 816 CONECT 818 816 819 1013 CONECT 819 818 820 1011 1020 CONECT 820 819 821 822 CONECT 821 820 CONECT 822 820 823 1003 CONECT 823 822 824 1001 1010 CONECT 824 823 825 826 CONECT 825 824 CONECT 826 824 827 1000 CONECT 827 826 828 981 999 CONECT 828 827 829 830 CONECT 829 828 CONECT 830 828 831 980 CONECT 831 830 832 961 979 CONECT 832 831 833 834 CONECT 833 832 CONECT 834 832 835 960 CONECT 835 834 836 941 959 CONECT 836 835 837 838 CONECT 837 836 CONECT 838 836 839 940 CONECT 839 838 840 921 939 CONECT 840 839 841 842 CONECT 841 840 CONECT 842 840 843 920 CONECT 843 842 844 918 919 CONECT 844 843 845 846 CONECT 845 844 CONECT 846 844 847 917 CONECT 847 846 848 898 916 CONECT 848 847 849 850 CONECT 849 848 CONECT 850 848 851 897 CONECT 851 850 852 888 896 CONECT 852 851 853 854 CONECT 853 852 CONECT 854 852 855 887 CONECT 855 854 856 873 886 CONECT 856 855 857 858 CONECT 857 856 CONECT 858 856 859 872 CONECT 859 858 860 863 871 CONECT 860 859 861 862 CONECT 861 860 CONECT 862 860 CONECT 863 859 864 866 870 CONECT 864 863 865 CONECT 865 864 CONECT 866 863 867 868 869 CONECT 867 866 CONECT 868 866 CONECT 869 866 CONECT 870 863 CONECT 871 859 CONECT 872 858 CONECT 873 855 874 884 885 CONECT 874 873 875 879 883 CONECT 875 874 876 877 878 CONECT 876 875 CONECT 877 875 CONECT 878 875 CONECT 879 874 880 881 882 CONECT 880 879 CONECT 881 879 CONECT 882 879 CONECT 883 874 CONECT 884 873 CONECT 885 873 CONECT 886 855 CONECT 887 854 CONECT 888 851 889 894 895 CONECT 889 888 890 891 CONECT 890 889 CONECT 891 889 892 893 CONECT 892 891 CONECT 893 891 CONECT 894 888 CONECT 895 888 CONECT 896 851 CONECT 897 850 CONECT 898 847 899 914 915 CONECT 899 898 900 912 913 CONECT 900 899 901 910 911 CONECT 901 900 902 909 CONECT 902 901 903 906 CONECT 903 902 904 905 CONECT 904 903 CONECT 905 903 CONECT 906 902 907 908 CONECT 907 906 CONECT 908 906 CONECT 909 901 CONECT 910 900 CONECT 911 900 CONECT 912 899 CONECT 913 899 CONECT 914 898 CONECT 915 898 CONECT 916 847 CONECT 917 846 CONECT 918 843 CONECT 919 843 CONECT 920 842 CONECT 921 839 922 937 938 CONECT 922 921 923 935 936 CONECT 923 922 924 933 934 CONECT 924 923 925 932 CONECT 925 924 926 929 CONECT 926 925 927 928 CONECT 927 926 CONECT 928 926 CONECT 929 925 930 931 CONECT 930 929 CONECT 931 929 CONECT 932 924 CONECT 933 923 CONECT 934 923 CONECT 935 922 CONECT 936 922 CONECT 937 921 CONECT 938 921 CONECT 939 839 CONECT 940 838 CONECT 941 835 942 957 958 CONECT 942 941 943 955 956 CONECT 943 942 944 953 954 CONECT 944 943 945 952 CONECT 945 944 946 949 CONECT 946 945 947 948 CONECT 947 946 CONECT 948 946 CONECT 949 945 950 951 CONECT 950 949 CONECT 951 949 CONECT 952 944 CONECT 953 943 CONECT 954 943 CONECT 955 942 CONECT 956 942 CONECT 957 941 CONECT 958 941 CONECT 959 835 CONECT 960 834 CONECT 961 831 962 977 978 CONECT 962 961 963 975 976 CONECT 963 962 964 973 974 CONECT 964 963 965 972 CONECT 965 964 966 969 CONECT 966 965 967 968 CONECT 967 966 CONECT 968 966 CONECT 969 965 970 971 CONECT 970 969 CONECT 971 969 CONECT 972 964 CONECT 973 963 CONECT 974 963 CONECT 975 962 CONECT 976 962 CONECT 977 961 CONECT 978 961 CONECT 979 831 CONECT 980 830 CONECT 981 827 982 997 998 CONECT 982 981 983 995 996 CONECT 983 982 984 993 994 CONECT 984 983 985 992 CONECT 985 984 986 989 CONECT 986 985 987 988 CONECT 987 986 CONECT 988 986 CONECT 989 985 990 991 CONECT 990 989 CONECT 991 989 CONECT 992 984 CONECT 993 983 CONECT 994 983 CONECT 995 982 CONECT 996 982 CONECT 997 981 CONECT 998 981 CONECT 999 827 CONECT 1000 826 CONECT 1001 823 1002 1008 1009 CONECT 1002 1001 1003 1006 1007 CONECT 1003 822 1002 1004 1005 CONECT 1004 1003 CONECT 1005 1003 CONECT 1006 1002 CONECT 1007 1002 CONECT 1008 1001 CONECT 1009 1001 CONECT 1010 823 CONECT 1011 819 1012 1018 1019 CONECT 1012 1011 1013 1016 1017 CONECT 1013 818 1012 1014 1015 CONECT 1014 1013 CONECT 1015 1013 CONECT 1016 1012 CONECT 1017 1012 CONECT 1018 1011 CONECT 1019 1011 CONECT 1020 819 CONECT 1021 815 1022 1023 1024 CONECT 1022 1021 CONECT 1023 1021 CONECT 1024 1021 CONECT 1025 815 CONECT 1026 814 CONECT 1027 811 1028 1032 1036 CONECT 1028 1027 1029 1030 1031 CONECT 1029 1028 CONECT 1030 1028 CONECT 1031 1028 CONECT 1032 1027 1033 1034 1035 CONECT 1033 1032 CONECT 1034 1032 CONECT 1035 1032 CONECT 1036 1027 CONECT 1037 811 CONECT 1038 810 CONECT 1039 807 1040 1046 1047 CONECT 1040 1039 1041 1044 1045 CONECT 1041 806 1040 1042 1043 CONECT 1042 1041 CONECT 1043 1041 CONECT 1044 1040 CONECT 1045 1040 CONECT 1046 1039 CONECT 1047 1039 CONECT 1048 807 CONECT 1049 803 1050 1054 1058 CONECT 1050 1049 1051 1052 1053 CONECT 1051 1050 CONECT 1052 1050 CONECT 1053 1050 CONECT 1054 1049 1055 1056 1057 CONECT 1055 1054 CONECT 1056 1054 CONECT 1057 1054 CONECT 1058 1049 CONECT 1059 803 CONECT 1060 802 CONECT 1061 799 1062 1064 1068 CONECT 1062 1061 1063 CONECT 1063 1062 CONECT 1064 1061 1065 1066 1067 CONECT 1065 1064 CONECT 1066 1064 CONECT 1067 1064 CONECT 1068 1061 CONECT 1069 799 CONECT 1070 798 CONECT 1071 795 1072 1074 1075 CONECT 1072 1071 1073 CONECT 1073 1072 CONECT 1074 1071 CONECT 1075 1071 CONECT 1076 795 CONECT 1077 794 CONECT 1078 794 CONECT 1079 794 MASTER 0 0 0 0 0 0 0 0 1078 1 290 7 END
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Entry Information
PDB ID
5i22
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Amphiphysin SH3
Ligand Name
17-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=0.024uM
Release Year
2016
Protein/NA Sequence
Check fasta file
Primary Reference
(2016) J.Biol.Chem. Vol. 291: pp. 1-10
Ligand Properties
Formula
C
8
1
H
1
5
1
N
3
3
O
2
2
Molecular Weight
1939.270
Exact Mass
1938.170
No. of atoms
287
No. of bonds
289
Polar Surface Area
938
LOGP Value
-1.68 (
Computed with XLOGP3
)
-11.13 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 18
No. of Hydrogen Bond Acceptors: 22
No. of Rotatable Bonds: 77
No. of Nitrogen and Oxygen Atoms: 55
No. of Rings: 3
Canonical SMILES
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CC(C)C)CC(=O)N)CCC[NH+]=C(N)N)CCC[NH+]=C(N)N)CCC[NH+]=C(N)N)CCC[NH+]=C(N)N)CCC[NH+]=C(N)N)C)C(C)C)C(C)C)[C@H](O)C)[NH3+]
InChI String
InChI=1S/C81H145N33O22/c1-38(2)34-50(68(127)111-60(43(9)117)76(135)136)106-67(126)51(35-55(83)118)107-63(122)46(19-11-27-95-78(86)87)101-56(119)36-99-62(121)45(18-10-26-94-77(84)85)102-64(123)47(20-12-28-96-79(88)89)103-65(124)48(21-13-29-97-80(90)91)104-66(125)49(22-14-30-98-81(92)93)105-69(128)52-23-15-31-112(52)74(133)54-25-17-33-114(54)73(132)41(7)100-71(130)57(39(3)4)108-70(129)53-24-16-32-113(53)75(134)58(40(5)6)109-72(131)59(42(8)116)110-61(120)44(82)37-115/h38-54,57-60,115-117H,10-37,82H2,1-9H3,(H2,83,118)(H,99,121)(H,100,130)(H,101,119)(H,102,123)(H,103,124)(H,104,125)(H,105,128)(H,106,126)(H,107,122)(H,108,129)(H,109,131)(H,110,120)(H,111,127)(H,135,136)(H4,84,85,94)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H4,92,93,98)/p+6/t41-,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-,60-/m0/s1
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Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
O00499
Q8JUX6
Entrez Gene ID
NCBI Entrez Gene ID:
274
956309
ASD
Information of known allosteric effects of PDB entries
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