Browse entries in the PDBbind-CN Database
HEADER 6HKS_COMPLEX COMPND 6HKS_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 93 ASP SER TYR LEU VAL LEU ILE ARG ILE THR PRO ASP GLU SEQRES 2 A 93 ASP GLY LYS PHE GLY PHE ASN LEU LYS GLY GLY VAL ASP SEQRES 3 A 93 GLN LYS MET PRO LEU VAL VAL SER ARG ILE ASN PRO GLU SEQRES 4 A 93 SER PRO ALA ASP THR CYS ILE PRO LYS LEU ASN GLU GLY SEQRES 5 A 93 ASP GLN ILE VAL LEU ILE ASN GLY ARG ASP ILE SER GLU SEQRES 6 A 93 HIS THR HIS ASP GLN VAL VAL MET PHE ILE LYS ALA SER SEQRES 7 A 93 ARG GLU SER HIS SER ARG GLU LEU ALA LEU VAL ILE ARG SEQRES 8 A 93 ARG ARG HET THR A 139 130 ATOM 1 N ASP A 505 3.687 36.125 38.109 1.00 80.41 N ATOM 2 CA ASP A 505 2.971 34.982 38.663 1.00 84.99 C ATOM 3 C ASP A 505 2.521 35.270 40.101 1.00 79.45 C ATOM 4 O ASP A 505 1.468 35.879 40.319 1.00 80.39 O ATOM 5 CB ASP A 505 3.845 33.710 38.605 1.00 92.61 C ATOM 6 CG ASP A 505 5.299 33.956 39.035 1.00 98.05 C ATOM 7 OD1 ASP A 505 5.864 35.017 38.684 1.00 98.21 O ATOM 8 OD2 ASP A 505 5.873 33.082 39.729 1.00 98.29 O ATOM 9 HN3 ASP A 505 4.526 36.323 38.691 1.00 0.00 H ATOM 10 HN2 ASP A 505 3.062 36.956 38.106 1.00 0.00 H ATOM 11 HN1 ASP A 505 3.982 35.909 37.136 1.00 0.00 H ATOM 12 N SER A 506 3.345 34.848 41.066 1.00 63.08 N ATOM 13 CA SER A 506 3.062 34.903 42.490 1.00 48.20 C ATOM 14 C SER A 506 3.394 36.277 43.067 1.00 48.05 C ATOM 15 O SER A 506 4.085 37.092 42.451 1.00 48.91 O ATOM 16 CB SER A 506 3.862 33.838 43.227 1.00 43.78 C ATOM 17 OG SER A 506 5.211 34.253 43.342 1.00 58.88 O ATOM 18 HG SER A 506 5.729 33.559 43.822 1.00 0.00 H ATOM 19 H SER A 506 4.260 34.449 40.774 1.00 0.00 H ATOM 20 N TYR A 507 2.912 36.525 44.286 1.00 43.00 N ATOM 21 CA TYR A 507 3.132 37.822 44.913 1.00 46.50 C ATOM 22 C TYR A 507 3.238 37.666 46.423 1.00 41.56 C ATOM 23 O TYR A 507 2.853 36.644 46.995 1.00 42.06 O ATOM 24 CB TYR A 507 2.017 38.823 44.567 1.00 49.09 C ATOM 25 CG TYR A 507 0.610 38.356 44.847 1.00 46.03 C ATOM 26 CD1 TYR A 507 -0.045 37.486 43.984 1.00 54.74 C ATOM 27 CD2 TYR A 507 -0.088 38.819 45.965 1.00 49.74 C ATOM 28 CE1 TYR A 507 -1.362 37.069 44.240 1.00 54.41 C ATOM 29 CE2 TYR A 507 -1.395 38.410 46.228 1.00 47.73 C ATOM 30 CZ TYR A 507 -2.022 37.539 45.364 1.00 49.11 C ATOM 31 OH TYR A 507 -3.307 37.146 45.620 1.00 45.35 O ATOM 32 HH TYR A 507 -3.609 36.525 44.910 1.00 0.00 H ATOM 33 H TYR A 507 2.377 35.790 44.791 1.00 0.00 H ATOM 34 N LEU A 508 3.757 38.713 47.056 1.00 40.07 N ATOM 35 CA LEU A 508 4.041 38.743 48.479 1.00 43.55 C ATOM 36 C LEU A 508 3.033 39.630 49.184 1.00 46.33 C ATOM 37 O LEU A 508 2.700 40.715 48.699 1.00 52.45 O ATOM 38 CB LEU A 508 5.461 39.279 48.765 1.00 41.99 C ATOM 39 CG LEU A 508 6.636 38.471 48.222 1.00 38.61 C ATOM 40 CD1 LEU A 508 7.940 39.235 48.377 1.00 48.53 C ATOM 41 CD2 LEU A 508 6.728 37.116 48.915 1.00 38.85 C ATOM 42 H LEU A 508 3.973 39.563 46.497 1.00 0.00 H ATOM 43 N VAL A 509 2.590 39.178 50.353 1.00 41.42 N ATOM 44 CA VAL A 509 1.657 39.910 51.194 1.00 43.82 C ATOM 45 C VAL A 509 2.204 39.903 52.617 1.00 39.62 C ATOM 46 O VAL A 509 2.634 38.859 53.114 1.00 36.63 O ATOM 47 CB VAL A 509 0.250 39.263 51.133 1.00 44.39 C ATOM 48 CG1 VAL A 509 -0.783 40.118 51.821 1.00 33.45 C ATOM 49 CG2 VAL A 509 -0.149 38.964 49.680 1.00 36.71 C ATOM 50 H VAL A 509 2.929 38.252 50.683 1.00 0.00 H ATOM 51 N LEU A 510 2.169 41.052 53.285 1.00 43.36 N ATOM 52 CA LEU A 510 2.568 41.145 54.690 1.00 48.94 C ATOM 53 C LEU A 510 1.312 41.202 55.566 1.00 49.48 C ATOM 54 O LEU A 510 0.574 42.193 55.546 1.00 43.25 O ATOM 55 CB LEU A 510 3.463 42.359 54.928 1.00 46.70 C ATOM 56 CG LEU A 510 4.003 42.536 56.347 1.00 49.23 C ATOM 57 CD1 LEU A 510 5.459 42.966 56.316 1.00 58.36 C ATOM 58 CD2 LEU A 510 3.192 43.558 57.090 1.00 44.22 C ATOM 59 H LEU A 510 1.848 41.911 52.794 1.00 0.00 H ATOM 60 N ILE A 511 1.087 40.145 56.347 1.00 41.79 N ATOM 61 CA ILE A 511 -0.072 40.027 57.215 1.00 41.88 C ATOM 62 C ILE A 511 0.356 40.267 58.656 1.00 45.65 C ATOM 63 O ILE A 511 1.214 39.559 59.187 1.00 47.38 O ATOM 64 CB ILE A 511 -0.742 38.653 57.066 1.00 48.55 C ATOM 65 CG1 ILE A 511 -1.347 38.521 55.673 1.00 46.71 C ATOM 66 CG2 ILE A 511 -1.855 38.493 58.088 1.00 44.24 C ATOM 67 CD1 ILE A 511 -0.633 37.573 54.822 1.00 50.11 C ATOM 68 H ILE A 511 1.776 39.366 56.334 1.00 0.00 H ATOM 69 N ARG A 512 -0.263 41.246 59.297 1.00 45.79 N ATOM 70 CA ARG A 512 -0.106 41.480 60.722 1.00 38.89 C ATOM 71 C ARG A 512 -1.322 40.938 61.466 1.00 49.88 C ATOM 72 O ARG A 512 -2.467 41.266 61.120 1.00 43.97 O ATOM 73 CB ARG A 512 0.059 42.967 60.999 1.00 48.68 C ATOM 74 CG ARG A 512 0.968 43.662 60.005 1.00 59.25 C ATOM 75 CD ARG A 512 1.362 45.028 60.516 1.00 58.76 C ATOM 76 NE ARG A 512 1.617 45.939 59.419 1.00 54.24 N ATOM 77 CZ ARG A 512 2.095 47.164 59.572 1.00 49.18 C ATOM 78 NH1 ARG A 512 2.378 47.625 60.790 1.00 44.68 N ATOM 79 NH2 ARG A 512 2.298 47.922 58.503 1.00 39.10 N ATOM 80 HE ARG A 512 1.412 45.611 58.454 1.00 0.00 H ATOM 81 HH12 ARG A 512 2.753 48.588 60.907 1.00 0.00 H ATOM 82 HH11 ARG A 512 2.223 47.022 61.623 1.00 0.00 H ATOM 83 HH22 ARG A 512 2.673 48.886 58.613 1.00 0.00 H ATOM 84 HH21 ARG A 512 2.082 47.553 57.555 1.00 0.00 H ATOM 85 H ARG A 512 -0.890 41.876 58.756 1.00 0.00 H ATOM 86 N ILE A 513 -1.066 40.120 62.489 1.00 40.84 N ATOM 87 CA ILE A 513 -2.101 39.444 63.264 1.00 40.36 C ATOM 88 C ILE A 513 -1.785 39.627 64.741 1.00 47.82 C ATOM 89 O ILE A 513 -0.647 39.407 65.166 1.00 46.17 O ATOM 90 CB ILE A 513 -2.186 37.940 62.929 1.00 42.84 C ATOM 91 CG1 ILE A 513 -2.027 37.692 61.435 1.00 38.20 C ATOM 92 CG2 ILE A 513 -3.522 37.369 63.362 1.00 54.84 C ATOM 93 CD1 ILE A 513 -2.016 36.216 61.057 1.00 40.78 C ATOM 94 H ILE A 513 -0.072 39.955 62.748 1.00 0.00 H ATOM 95 N THR A 514 -2.771 40.037 65.519 1.00 51.09 N ATOM 96 CA THR A 514 -2.502 39.882 66.940 1.00 57.70 C ATOM 97 C THR A 514 -3.365 38.749 67.511 1.00 57.74 C ATOM 98 O THR A 514 -4.475 38.495 67.027 1.00 58.86 O ATOM 99 CB THR A 514 -2.749 41.180 67.720 1.00 60.02 C ATOM 100 OG1 THR A 514 -4.107 41.235 68.136 1.00 76.40 O ATOM 101 CG2 THR A 514 -2.453 42.397 66.861 1.00 56.21 C ATOM 102 HG1 THR A 514 -4.305 40.458 68.717 1.00 0.00 H ATOM 103 H THR A 514 -3.658 40.434 65.149 1.00 0.00 H ATOM 104 N PRO A 515 -2.867 38.023 68.505 1.00 55.47 N ATOM 105 CA PRO A 515 -3.569 36.822 68.972 1.00 55.27 C ATOM 106 C PRO A 515 -4.817 37.153 69.785 1.00 57.93 C ATOM 107 O PRO A 515 -5.014 38.274 70.256 1.00 63.36 O ATOM 108 CB PRO A 515 -2.515 36.117 69.836 1.00 56.99 C ATOM 109 CG PRO A 515 -1.612 37.220 70.305 1.00 56.63 C ATOM 110 CD PRO A 515 -1.590 38.245 69.214 1.00 50.85 C ATOM 111 N ASP A 516 -5.674 36.147 69.945 1.00 55.74 N ATOM 112 CA ASP A 516 -6.927 36.346 70.663 1.00 61.18 C ATOM 113 C ASP A 516 -6.713 36.079 72.157 1.00 63.18 C ATOM 114 O ASP A 516 -5.582 36.094 72.649 1.00 69.17 O ATOM 115 CB ASP A 516 -8.050 35.498 70.039 1.00 62.14 C ATOM 116 CG ASP A 516 -7.807 33.989 70.131 1.00 68.01 C ATOM 117 OD1 ASP A 516 -7.253 33.497 71.146 1.00 60.35 O ATOM 118 OD2 ASP A 516 -8.211 33.283 69.177 1.00 74.13 O ATOM 119 H ASP A 516 -5.447 35.210 69.554 1.00 0.00 H ATOM 120 N GLU A 517 -7.801 35.842 72.894 1.00 75.08 N ATOM 121 CA GLU A 517 -7.718 35.739 74.349 1.00 80.10 C ATOM 122 C GLU A 517 -6.991 34.478 74.793 1.00 71.34 C ATOM 123 O GLU A 517 -6.426 34.449 75.890 1.00 69.90 O ATOM 124 CB GLU A 517 -9.122 35.780 74.953 1.00 93.14 C ATOM 125 CG GLU A 517 -10.175 35.011 74.148 1.00103.85 C ATOM 126 CD GLU A 517 -11.397 34.618 74.980 1.00112.47 C ATOM 127 OE1 GLU A 517 -11.989 33.548 74.709 1.00114.38 O ATOM 128 OE2 GLU A 517 -11.766 35.375 75.904 1.00113.92 O ATOM 129 H GLU A 517 -8.722 35.729 72.425 1.00 0.00 H ATOM 130 N ASP A 518 -7.004 33.432 73.968 1.00 69.32 N ATOM 131 CA ASP A 518 -6.304 32.182 74.242 1.00 72.38 C ATOM 132 C ASP A 518 -4.871 32.167 73.706 1.00 73.29 C ATOM 133 O ASP A 518 -4.229 31.110 73.720 1.00 72.54 O ATOM 134 CB ASP A 518 -7.087 31.006 73.649 1.00 75.76 C ATOM 135 CG ASP A 518 -8.574 31.090 73.943 1.00 80.19 C ATOM 136 OD1 ASP A 518 -8.918 31.129 75.144 1.00 82.44 O ATOM 137 OD2 ASP A 518 -9.391 31.120 72.986 1.00 75.70 O ATOM 138 H ASP A 518 -7.542 33.511 73.081 1.00 0.00 H ATOM 139 N GLY A 519 -4.359 33.307 73.239 1.00 64.44 N ATOM 140 CA GLY A 519 -3.056 33.336 72.611 1.00 57.61 C ATOM 141 C GLY A 519 -2.995 32.650 71.266 1.00 61.43 C ATOM 142 O GLY A 519 -1.907 32.264 70.827 1.00 64.12 O ATOM 143 H GLY A 519 -4.905 34.188 73.328 1.00 0.00 H ATOM 144 N LYS A 520 -4.133 32.486 70.594 1.00 52.76 N ATOM 145 CA LYS A 520 -4.199 31.805 69.310 1.00 45.62 C ATOM 146 C LYS A 520 -4.380 32.813 68.185 1.00 47.37 C ATOM 147 O LYS A 520 -5.024 33.847 68.360 1.00 54.16 O ATOM 148 CB LYS A 520 -5.348 30.797 69.298 1.00 48.52 C ATOM 149 CG LYS A 520 -5.222 29.716 70.354 1.00 55.39 C ATOM 150 CD LYS A 520 -4.245 28.629 69.914 1.00 60.02 C ATOM 151 CE LYS A 520 -3.913 27.693 71.068 1.00 64.98 C ATOM 152 NZ LYS A 520 -3.241 26.449 70.590 1.00 69.24 N ATOM 153 HZ1 LYS A 520 -3.870 25.948 69.931 1.00 0.00 H ATOM 154 HZ2 LYS A 520 -2.356 26.699 70.104 1.00 0.00 H ATOM 155 HZ3 LYS A 520 -3.030 25.836 71.403 1.00 0.00 H ATOM 156 H LYS A 520 -5.012 32.861 71.005 1.00 0.00 H ATOM 157 N PHE A 521 -3.805 32.506 67.022 1.00 48.29 N ATOM 158 CA PHE A 521 -3.937 33.367 65.849 1.00 49.95 C ATOM 159 C PHE A 521 -5.050 32.927 64.907 1.00 51.73 C ATOM 160 O PHE A 521 -5.580 33.762 64.162 1.00 51.89 O ATOM 161 CB PHE A 521 -2.610 33.420 65.069 1.00 47.25 C ATOM 162 CG PHE A 521 -1.485 34.049 65.841 1.00 41.45 C ATOM 163 CD1 PHE A 521 -1.401 35.425 65.970 1.00 37.27 C ATOM 164 CD2 PHE A 521 -0.552 33.259 66.484 1.00 35.90 C ATOM 165 CE1 PHE A 521 -0.368 36.003 66.704 1.00 50.49 C ATOM 166 CE2 PHE A 521 0.483 33.826 67.228 1.00 54.05 C ATOM 167 CZ PHE A 521 0.583 35.199 67.336 1.00 46.73 C ATOM 168 H PHE A 521 -3.248 31.631 66.948 1.00 0.00 H ATOM 169 N GLY A 522 -5.405 31.645 64.907 1.00 45.32 N ATOM 170 CA GLY A 522 -6.454 31.136 64.052 1.00 37.59 C ATOM 171 C GLY A 522 -6.010 30.527 62.742 1.00 38.68 C ATOM 172 O GLY A 522 -6.771 30.577 61.771 1.00 36.59 O ATOM 173 H GLY A 522 -4.911 30.987 65.543 1.00 0.00 H ATOM 174 N PHE A 523 -4.796 29.967 62.666 1.00 42.33 N ATOM 175 CA PHE A 523 -4.428 29.210 61.476 1.00 37.87 C ATOM 176 C PHE A 523 -3.666 27.948 61.862 1.00 41.19 C ATOM 177 O PHE A 523 -3.208 27.791 62.998 1.00 36.40 O ATOM 178 CB PHE A 523 -3.634 30.066 60.470 1.00 44.34 C ATOM 179 CG PHE A 523 -2.306 30.592 60.985 1.00 43.17 C ATOM 180 CD1 PHE A 523 -2.245 31.781 61.703 1.00 39.46 C ATOM 181 CD2 PHE A 523 -1.121 29.925 60.690 1.00 42.08 C ATOM 182 CE1 PHE A 523 -1.032 32.281 62.149 1.00 44.29 C ATOM 183 CE2 PHE A 523 0.119 30.434 61.119 1.00 47.32 C ATOM 184 CZ PHE A 523 0.157 31.617 61.844 1.00 45.09 C ATOM 185 H PHE A 523 -4.121 30.071 63.450 1.00 0.00 H ATOM 186 N ASN A 524 -3.602 27.018 60.905 1.00 44.53 N ATOM 187 CA ASN A 524 -2.858 25.771 61.028 1.00 46.36 C ATOM 188 C ASN A 524 -1.645 25.796 60.102 1.00 48.88 C ATOM 189 O ASN A 524 -1.723 26.257 58.955 1.00 39.21 O ATOM 190 CB ASN A 524 -3.721 24.559 60.680 1.00 44.53 C ATOM 191 CG ASN A 524 -4.665 24.164 61.797 1.00 48.61 C ATOM 192 OD1 ASN A 524 -4.997 24.959 62.674 1.00 49.16 O ATOM 193 ND2 ASN A 524 -5.110 22.926 61.758 1.00 44.46 N ATOM 194 HD22 ASN A 524 -4.803 22.287 60.997 1.00 0.00 H ATOM 195 HD21 ASN A 524 -5.769 22.587 62.488 1.00 0.00 H ATOM 196 H ASN A 524 -4.115 27.195 60.018 1.00 0.00 H ATOM 197 N LEU A 525 -0.532 25.277 60.594 1.00 44.21 N ATOM 198 CA LEU A 525 0.694 25.222 59.821 1.00 52.54 C ATOM 199 C LEU A 525 1.034 23.782 59.469 1.00 45.34 C ATOM 200 O LEU A 525 0.886 22.880 60.300 1.00 48.07 O ATOM 201 CB LEU A 525 1.842 25.849 60.600 1.00 62.78 C ATOM 202 CG LEU A 525 2.808 26.614 59.720 1.00 65.10 C ATOM 203 CD1 LEU A 525 2.242 27.988 59.397 1.00 53.76 C ATOM 204 CD2 LEU A 525 4.104 26.710 60.454 1.00 69.06 C ATOM 205 H LEU A 525 -0.536 24.898 61.562 1.00 0.00 H ATOM 206 N LYS A 526 1.453 23.570 58.223 1.00 35.80 N ATOM 207 CA LYS A 526 2.186 22.372 57.833 1.00 48.72 C ATOM 208 C LYS A 526 3.557 22.760 57.283 1.00 46.49 C ATOM 209 O LYS A 526 3.790 23.905 56.887 1.00 52.96 O ATOM 210 CB LYS A 526 1.432 21.565 56.778 1.00 48.05 C ATOM 211 CG LYS A 526 0.143 20.969 57.238 1.00 53.04 C ATOM 212 CD LYS A 526 -0.458 20.123 56.135 1.00 60.63 C ATOM 213 CE LYS A 526 0.066 18.696 56.203 1.00 72.41 C ATOM 214 NZ LYS A 526 -0.689 17.789 55.295 1.00 78.26 N ATOM 215 HZ1 LYS A 526 -1.692 17.784 55.568 1.00 0.00 H ATOM 216 HZ2 LYS A 526 -0.597 18.126 54.315 1.00 0.00 H ATOM 217 HZ3 LYS A 526 -0.303 16.826 55.369 1.00 0.00 H ATOM 218 H LYS A 526 1.249 24.288 57.499 1.00 0.00 H ATOM 219 N GLY A 527 4.468 21.796 57.247 1.00 44.58 N ATOM 220 CA GLY A 527 5.724 21.976 56.542 1.00 47.75 C ATOM 221 C GLY A 527 6.891 22.258 57.468 1.00 42.18 C ATOM 222 O GLY A 527 6.778 22.311 58.697 1.00 45.87 O ATOM 223 H GLY A 527 4.279 20.896 57.732 1.00 0.00 H ATOM 224 N GLY A 528 8.047 22.438 56.840 1.00 47.03 N ATOM 225 CA GLY A 528 9.272 22.736 57.568 1.00 45.10 C ATOM 226 C GLY A 528 10.435 21.965 56.990 1.00 48.40 C ATOM 227 O GLY A 528 10.227 21.116 56.127 1.00 40.43 O ATOM 228 H GLY A 528 8.078 22.364 55.803 1.00 0.00 H ATOM 229 N VAL A 529 11.663 22.233 57.437 1.00 53.31 N ATOM 230 CA VAL A 529 12.786 21.556 56.800 1.00 46.87 C ATOM 231 C VAL A 529 12.795 20.062 57.146 1.00 53.37 C ATOM 232 O VAL A 529 13.110 19.229 56.287 1.00 50.01 O ATOM 233 CB VAL A 529 14.103 22.273 57.157 1.00 48.23 C ATOM 234 CG1 VAL A 529 14.672 21.774 58.477 1.00 43.42 C ATOM 235 CG2 VAL A 529 15.077 22.115 56.046 1.00 49.72 C ATOM 236 H VAL A 529 11.815 22.905 58.216 1.00 0.00 H ATOM 237 N ASP A 530 12.366 19.693 58.366 1.00 54.19 N ATOM 238 CA ASP A 530 12.331 18.287 58.773 1.00 45.39 C ATOM 239 C ASP A 530 11.250 17.505 58.025 1.00 50.08 C ATOM 240 O ASP A 530 11.466 16.346 57.656 1.00 51.64 O ATOM 241 CB ASP A 530 12.136 18.183 60.288 1.00 47.06 C ATOM 242 CG ASP A 530 10.881 18.905 60.770 1.00 54.59 C ATOM 243 OD1 ASP A 530 10.603 20.022 60.268 1.00 44.71 O ATOM 244 OD2 ASP A 530 10.175 18.352 61.649 1.00 56.18 O ATOM 245 H ASP A 530 12.052 20.424 59.036 1.00 0.00 H ATOM 246 N GLN A 531 10.074 18.097 57.816 1.00 56.31 N ATOM 247 CA GLN A 531 9.203 17.586 56.767 1.00 51.27 C ATOM 248 C GLN A 531 9.829 17.925 55.425 1.00 67.09 C ATOM 249 O GLN A 531 10.657 18.824 55.317 1.00 65.97 O ATOM 250 CB GLN A 531 7.815 18.199 56.856 1.00 45.16 C ATOM 251 CG GLN A 531 7.473 18.685 58.241 1.00 45.92 C ATOM 252 CD GLN A 531 6.837 17.606 59.074 1.00 55.29 C ATOM 253 OE1 GLN A 531 5.782 17.091 58.726 1.00 66.98 O ATOM 254 NE2 GLN A 531 7.474 17.255 60.181 1.00 51.95 N ATOM 255 HE22 GLN A 531 8.368 17.721 60.436 1.00 0.00 H ATOM 256 HE21 GLN A 531 7.080 16.514 60.795 1.00 0.00 H ATOM 257 H GLN A 531 9.783 18.912 58.393 1.00 0.00 H ATOM 258 N LYS A 532 9.458 17.199 54.382 1.00 78.49 N ATOM 259 CA LYS A 532 10.092 17.486 53.097 1.00 84.74 C ATOM 260 C LYS A 532 9.208 18.375 52.239 1.00 83.41 C ATOM 261 O LYS A 532 9.096 18.184 51.025 1.00 81.06 O ATOM 262 CB LYS A 532 10.457 16.196 52.373 1.00 90.68 C ATOM 263 CG LYS A 532 11.428 15.287 53.140 1.00 92.43 C ATOM 264 CD LYS A 532 12.463 16.066 53.946 1.00 94.37 C ATOM 265 CE LYS A 532 13.539 15.139 54.519 1.00 95.44 C ATOM 266 NZ LYS A 532 14.143 15.683 55.775 1.00 96.84 N ATOM 267 HZ1 LYS A 532 14.582 16.605 55.576 1.00 0.00 H ATOM 268 HZ2 LYS A 532 13.400 15.799 56.493 1.00 0.00 H ATOM 269 HZ3 LYS A 532 14.865 15.022 56.126 1.00 0.00 H ATOM 270 H LYS A 532 8.741 16.451 54.474 1.00 0.00 H ATOM 271 N MET A 533 8.582 19.364 52.871 1.00 81.75 N ATOM 272 CA MET A 533 7.549 20.205 52.290 1.00 72.12 C ATOM 273 C MET A 533 7.766 21.649 52.714 1.00 63.05 C ATOM 274 O MET A 533 8.271 21.908 53.811 1.00 59.57 O ATOM 275 CB MET A 533 6.149 19.751 52.729 1.00 68.35 C ATOM 276 CG MET A 533 5.884 18.265 52.555 1.00 81.39 C ATOM 277 SD MET A 533 6.025 17.705 50.841 1.00 89.51 S ATOM 278 CE MET A 533 6.505 15.986 51.095 1.00 90.03 C ATOM 279 H MET A 533 8.853 19.550 53.858 1.00 0.00 H ATOM 280 N PRO A 534 7.383 22.607 51.877 1.00 57.23 N ATOM 281 CA PRO A 534 7.465 24.012 52.287 1.00 56.27 C ATOM 282 C PRO A 534 6.453 24.330 53.383 1.00 52.91 C ATOM 283 O PRO A 534 5.502 23.592 53.654 1.00 49.67 O ATOM 284 CB PRO A 534 7.158 24.793 51.001 1.00 50.54 C ATOM 285 CG PRO A 534 6.999 23.775 49.918 1.00 57.01 C ATOM 286 CD PRO A 534 6.716 22.459 50.574 1.00 60.53 C ATOM 287 N LEU A 535 6.684 25.475 54.013 1.00 43.72 N ATOM 288 CA LEU A 535 5.863 25.965 55.107 1.00 46.04 C ATOM 289 C LEU A 535 4.625 26.664 54.546 1.00 48.00 C ATOM 290 O LEU A 535 4.735 27.748 53.960 1.00 44.82 O ATOM 291 CB LEU A 535 6.695 26.917 55.950 1.00 45.93 C ATOM 292 CG LEU A 535 6.344 27.036 57.415 1.00 51.73 C ATOM 293 CD1 LEU A 535 6.674 25.745 58.132 1.00 51.49 C ATOM 294 CD2 LEU A 535 7.107 28.234 57.981 1.00 42.47 C ATOM 295 H LEU A 535 7.494 26.051 53.708 1.00 0.00 H ATOM 296 N VAL A 536 3.440 26.053 54.734 1.00 47.49 N ATOM 297 CA VAL A 536 2.184 26.550 54.171 1.00 50.65 C ATOM 298 C VAL A 536 1.074 26.523 55.215 1.00 52.94 C ATOM 299 O VAL A 536 1.030 25.659 56.096 1.00 55.08 O ATOM 300 CB VAL A 536 1.729 25.752 52.916 1.00 51.72 C ATOM 301 CG1 VAL A 536 2.903 25.488 51.978 1.00 55.47 C ATOM 302 CG2 VAL A 536 1.055 24.452 53.311 1.00 52.32 C ATOM 303 H VAL A 536 3.416 25.186 55.307 1.00 0.00 H ATOM 304 N VAL A 537 0.172 27.492 55.109 1.00 53.51 N ATOM 305 CA VAL A 537 -1.043 27.523 55.913 1.00 43.82 C ATOM 306 C VAL A 537 -1.995 26.457 55.395 1.00 48.46 C ATOM 307 O VAL A 537 -2.378 26.472 54.219 1.00 52.88 O ATOM 308 CB VAL A 537 -1.698 28.908 55.850 1.00 43.13 C ATOM 309 CG1 VAL A 537 -3.058 28.882 56.527 1.00 45.84 C ATOM 310 CG2 VAL A 537 -0.820 29.948 56.487 1.00 33.78 C ATOM 311 H VAL A 537 0.339 28.258 54.426 1.00 0.00 H ATOM 312 N SER A 538 -2.392 25.532 56.268 1.00 46.53 N ATOM 313 CA SER A 538 -3.309 24.477 55.846 1.00 49.39 C ATOM 314 C SER A 538 -4.745 24.682 56.325 1.00 48.02 C ATOM 315 O SER A 538 -5.623 23.900 55.945 1.00 52.10 O ATOM 316 CB SER A 538 -2.805 23.113 56.320 1.00 45.49 C ATOM 317 OG SER A 538 -2.611 23.137 57.721 1.00 57.81 O ATOM 318 HG SER A 538 -3.470 23.344 58.168 1.00 0.00 H ATOM 319 H SER A 538 -2.049 25.561 57.249 1.00 0.00 H ATOM 320 N ARG A 539 -5.006 25.704 57.135 1.00 39.32 N ATOM 321 CA ARG A 539 -6.361 26.009 57.560 1.00 47.13 C ATOM 322 C ARG A 539 -6.413 27.449 58.037 1.00 45.60 C ATOM 323 O ARG A 539 -5.511 27.898 58.744 1.00 42.36 O ATOM 324 CB ARG A 539 -6.834 25.073 58.689 1.00 45.41 C ATOM 325 CG ARG A 539 -8.172 25.465 59.302 1.00 45.73 C ATOM 326 CD ARG A 539 -8.553 24.577 60.483 1.00 49.21 C ATOM 327 NE ARG A 539 -9.702 25.111 61.204 1.00 48.73 N ATOM 328 CZ ARG A 539 -10.954 24.989 60.777 1.00 55.39 C ATOM 329 NH1 ARG A 539 -11.193 24.346 59.646 1.00 57.41 N ATOM 330 NH2 ARG A 539 -11.963 25.505 61.475 1.00 54.12 N ATOM 331 HE ARG A 539 -9.533 25.613 62.099 1.00 0.00 H ATOM 332 HH12 ARG A 539 -12.169 24.244 59.302 1.00 0.00 H ATOM 333 HH11 ARG A 539 -10.405 23.942 59.101 1.00 0.00 H ATOM 334 HH22 ARG A 539 -12.939 25.403 61.131 1.00 0.00 H ATOM 335 HH21 ARG A 539 -11.775 26.010 62.365 1.00 0.00 H ATOM 336 H ARG A 539 -4.222 26.298 57.472 1.00 0.00 H ATOM 337 N ILE A 540 -7.469 28.164 57.647 1.00 50.41 N ATOM 338 CA ILE A 540 -7.861 29.406 58.302 1.00 46.93 C ATOM 339 C ILE A 540 -9.085 29.114 59.152 1.00 48.37 C ATOM 340 O ILE A 540 -10.084 28.582 58.657 1.00 52.50 O ATOM 341 CB ILE A 540 -8.163 30.540 57.310 1.00 44.84 C ATOM 342 CG1 ILE A 540 -6.943 30.834 56.430 1.00 50.81 C ATOM 343 CG2 ILE A 540 -8.595 31.798 58.087 1.00 33.95 C ATOM 344 CD1 ILE A 540 -5.742 31.351 57.190 1.00 49.35 C ATOM 345 H ILE A 540 -8.035 27.822 56.844 1.00 0.00 H ATOM 346 N ASN A 541 -8.995 29.446 60.425 1.00 45.99 N ATOM 347 CA ASN A 541 -10.098 29.257 61.332 1.00 39.57 C ATOM 348 C ASN A 541 -11.040 30.441 61.195 1.00 49.39 C ATOM 349 O ASN A 541 -10.618 31.580 61.427 1.00 49.39 O ATOM 350 CB ASN A 541 -9.562 29.128 62.749 1.00 35.96 C ATOM 351 CG ASN A 541 -10.550 28.534 63.707 1.00 60.55 C ATOM 352 OD1 ASN A 541 -11.227 27.541 63.398 1.00 69.03 O ATOM 353 ND2 ASN A 541 -10.593 29.079 64.900 1.00 55.78 N ATOM 354 HD22 ASN A 541 -10.007 29.911 65.113 1.00 0.00 H ATOM 355 HD21 ASN A 541 -11.213 28.679 65.633 1.00 0.00 H ATOM 356 H ASN A 541 -8.107 29.854 60.782 1.00 0.00 H ATOM 357 N PRO A 542 -12.307 30.234 60.814 1.00 50.57 N ATOM 358 CA PRO A 542 -13.162 31.377 60.476 1.00 49.93 C ATOM 359 C PRO A 542 -13.406 32.286 61.670 1.00 45.13 C ATOM 360 O PRO A 542 -13.525 31.831 62.808 1.00 48.73 O ATOM 361 CB PRO A 542 -14.454 30.724 59.980 1.00 47.09 C ATOM 362 CG PRO A 542 -14.013 29.375 59.523 1.00 50.11 C ATOM 363 CD PRO A 542 -12.989 28.961 60.535 1.00 40.90 C ATOM 364 N GLU A 543 -13.426 33.596 61.393 1.00 47.43 N ATOM 365 CA GLU A 543 -13.677 34.693 62.335 1.00 52.72 C ATOM 366 C GLU A 543 -12.518 34.927 63.297 1.00 47.08 C ATOM 367 O GLU A 543 -12.595 35.833 64.135 1.00 42.06 O ATOM 368 CB GLU A 543 -14.971 34.487 63.144 1.00 59.94 C ATOM 369 CG GLU A 543 -16.214 34.241 62.289 1.00 77.85 C ATOM 370 CD GLU A 543 -16.190 35.005 60.975 1.00105.60 C ATOM 371 OE1 GLU A 543 -16.017 34.366 59.914 1.00117.16 O ATOM 372 OE2 GLU A 543 -16.337 36.247 60.999 1.00117.14 O ATOM 373 H GLU A 543 -13.244 33.865 60.405 1.00 0.00 H ATOM 374 N SER A 544 -11.441 34.158 63.190 1.00 44.06 N ATOM 375 CA SER A 544 -10.284 34.291 64.053 1.00 40.81 C ATOM 376 C SER A 544 -9.485 35.544 63.673 1.00 45.86 C ATOM 377 O SER A 544 -9.747 36.173 62.642 1.00 45.34 O ATOM 378 CB SER A 544 -9.430 33.035 63.925 1.00 44.94 C ATOM 379 OG SER A 544 -8.676 33.092 62.717 1.00 50.21 O ATOM 380 HG SER A 544 -9.294 33.151 61.946 1.00 0.00 H ATOM 381 H SER A 544 -11.427 33.425 62.452 1.00 0.00 H ATOM 382 N PRO A 545 -8.500 35.940 64.488 1.00 51.18 N ATOM 383 CA PRO A 545 -7.660 37.092 64.092 1.00 46.66 C ATOM 384 C PRO A 545 -7.021 36.950 62.715 1.00 43.78 C ATOM 385 O PRO A 545 -6.959 37.938 61.975 1.00 44.91 O ATOM 386 CB PRO A 545 -6.626 37.158 65.218 1.00 46.54 C ATOM 387 CG PRO A 545 -7.380 36.645 66.419 1.00 43.17 C ATOM 388 CD PRO A 545 -8.263 35.542 65.892 1.00 49.56 C ATOM 389 N ALA A 546 -6.601 35.739 62.325 1.00 45.22 N ATOM 390 CA ALA A 546 -6.035 35.525 60.992 1.00 49.61 C ATOM 391 C ALA A 546 -7.046 35.798 59.896 1.00 45.56 C ATOM 392 O ALA A 546 -6.673 36.230 58.799 1.00 54.13 O ATOM 393 CB ALA A 546 -5.522 34.088 60.845 1.00 34.24 C ATOM 394 H ALA A 546 -6.679 34.936 62.981 1.00 0.00 H ATOM 395 N ASP A 547 -8.321 35.524 60.160 1.00 53.14 N ATOM 396 CA ASP A 547 -9.353 35.646 59.143 1.00 41.80 C ATOM 397 C ASP A 547 -9.895 37.054 59.023 1.00 44.95 C ATOM 398 O ASP A 547 -10.447 37.397 57.975 1.00 47.32 O ATOM 399 CB ASP A 547 -10.499 34.691 59.453 1.00 44.07 C ATOM 400 CG ASP A 547 -11.416 34.457 58.261 1.00 55.45 C ATOM 401 OD1 ASP A 547 -10.926 34.409 57.114 1.00 58.98 O ATOM 402 OD2 ASP A 547 -12.635 34.284 58.485 1.00 65.72 O ATOM 403 H ASP A 547 -8.586 35.215 61.117 1.00 0.00 H ATOM 404 N THR A 548 -9.723 37.888 60.049 1.00 44.30 N ATOM 405 CA THR A 548 -10.435 39.154 60.103 1.00 49.40 C ATOM 406 C THR A 548 -9.563 40.366 59.827 1.00 57.86 C ATOM 407 O THR A 548 -10.069 41.350 59.289 1.00 69.24 O ATOM 408 CB THR A 548 -11.140 39.322 61.464 1.00 53.19 C ATOM 409 OG1 THR A 548 -10.226 39.095 62.535 1.00 66.09 O ATOM 410 CG2 THR A 548 -12.290 38.327 61.589 1.00 52.06 C ATOM 411 HG1 THR A 548 -9.867 38.175 62.471 1.00 0.00 H ATOM 412 H THR A 548 -9.073 37.630 60.819 1.00 0.00 H ATOM 413 N CYS A 549 -8.270 40.318 60.142 1.00 51.35 N ATOM 414 CA CYS A 549 -7.391 41.430 59.811 1.00 48.81 C ATOM 415 C CYS A 549 -7.377 41.676 58.305 1.00 49.94 C ATOM 416 O CYS A 549 -7.826 40.851 57.505 1.00 48.64 O ATOM 417 CB CYS A 549 -5.962 41.168 60.303 1.00 53.79 C ATOM 418 SG CYS A 549 -5.220 39.637 59.681 1.00 55.64 S ATOM 419 H CYS A 549 -7.886 39.482 60.627 1.00 0.00 H ATOM 420 N ILE A 550 -6.839 42.832 57.925 1.00 55.26 N ATOM 421 CA ILE A 550 -6.815 43.267 56.529 1.00 55.16 C ATOM 422 C ILE A 550 -5.440 43.840 56.229 1.00 57.53 C ATOM 423 O ILE A 550 -5.046 44.853 56.815 1.00 60.78 O ATOM 424 CB ILE A 550 -7.914 44.299 56.227 1.00 48.63 C ATOM 425 CG1 ILE A 550 -9.291 43.660 56.434 1.00 43.35 C ATOM 426 CG2 ILE A 550 -7.739 44.835 54.810 1.00 43.58 C ATOM 427 CD1 ILE A 550 -10.382 44.624 56.886 1.00 47.26 C ATOM 428 H ILE A 550 -6.419 43.450 58.649 1.00 0.00 H ATOM 429 N PRO A 551 -4.643 43.223 55.324 1.00 58.44 N ATOM 430 CA PRO A 551 -5.036 42.001 54.605 1.00 49.27 C ATOM 431 C PRO A 551 -5.094 40.798 55.528 1.00 47.95 C ATOM 432 O PRO A 551 -4.583 40.833 56.650 1.00 51.83 O ATOM 433 CB PRO A 551 -3.928 41.819 53.548 1.00 46.80 C ATOM 434 CG PRO A 551 -3.037 43.025 53.670 1.00 52.43 C ATOM 435 CD PRO A 551 -3.247 43.593 55.036 1.00 53.07 C ATOM 436 N LYS A 552 -5.729 39.740 55.061 1.00 46.22 N ATOM 437 CA LYS A 552 -5.957 38.565 55.876 1.00 46.85 C ATOM 438 C LYS A 552 -5.149 37.413 55.321 1.00 37.47 C ATOM 439 O LYS A 552 -4.686 37.439 54.182 1.00 44.15 O ATOM 440 CB LYS A 552 -7.448 38.193 55.907 1.00 41.65 C ATOM 441 CG LYS A 552 -7.943 37.625 54.602 1.00 41.37 C ATOM 442 CD LYS A 552 -9.464 37.454 54.584 1.00 38.40 C ATOM 443 CE LYS A 552 -9.950 37.054 53.172 1.00 35.82 C ATOM 444 NZ LYS A 552 -9.692 35.598 52.897 1.00 42.58 N ATOM 445 HZ1 LYS A 552 -8.671 35.410 52.962 1.00 0.00 H ATOM 446 HZ2 LYS A 552 -10.198 35.019 53.598 1.00 0.00 H ATOM 447 HZ3 LYS A 552 -10.029 35.362 51.942 1.00 0.00 H ATOM 448 H LYS A 552 -6.075 39.750 54.080 1.00 0.00 H ATOM 449 N LEU A 553 -5.021 36.381 56.130 1.00 36.97 N ATOM 450 CA LEU A 553 -4.286 35.192 55.745 1.00 34.32 C ATOM 451 C LEU A 553 -5.226 34.195 55.068 1.00 36.84 C ATOM 452 O LEU A 553 -6.390 34.074 55.456 1.00 45.50 O ATOM 453 CB LEU A 553 -3.629 34.597 56.993 1.00 32.93 C ATOM 454 CG LEU A 553 -2.606 33.476 56.876 1.00 39.27 C ATOM 455 CD1 LEU A 553 -1.394 33.883 56.016 1.00 44.24 C ATOM 456 CD2 LEU A 553 -2.178 33.061 58.273 1.00 33.37 C ATOM 457 H LEU A 553 -5.460 36.420 57.072 1.00 0.00 H ATOM 458 N ASN A 554 -4.728 33.507 54.028 1.00 43.19 N ATOM 459 CA ASN A 554 -5.493 32.517 53.271 1.00 46.64 C ATOM 460 C ASN A 554 -4.885 31.136 53.433 1.00 47.88 C ATOM 461 O ASN A 554 -3.678 30.997 53.639 1.00 42.76 O ATOM 462 CB ASN A 554 -5.528 32.819 51.759 1.00 38.91 C ATOM 463 CG ASN A 554 -6.246 34.097 51.439 1.00 41.86 C ATOM 464 OD1 ASN A 554 -6.906 34.670 52.288 1.00 48.90 O ATOM 465 ND2 ASN A 554 -6.116 34.558 50.207 1.00 38.55 N ATOM 466 HD22 ASN A 554 -5.542 34.036 49.514 1.00 0.00 H ATOM 467 HD21 ASN A 554 -6.587 35.443 49.930 1.00 0.00 H ATOM 468 H ASN A 554 -3.744 33.688 53.745 1.00 0.00 H ATOM 469 N GLU A 555 -5.720 30.114 53.292 1.00 47.10 N ATOM 470 CA GLU A 555 -5.200 28.760 53.163 1.00 47.21 C ATOM 471 C GLU A 555 -4.312 28.654 51.930 1.00 53.40 C ATOM 472 O GLU A 555 -4.585 29.260 50.890 1.00 54.11 O ATOM 473 CB GLU A 555 -6.338 27.739 53.067 1.00 43.75 C ATOM 474 CG GLU A 555 -5.845 26.302 53.192 1.00 64.13 C ATOM 475 CD GLU A 555 -6.863 25.266 52.762 1.00 88.39 C ATOM 476 OE1 GLU A 555 -8.080 25.463 52.993 1.00 90.62 O ATOM 477 OE2 GLU A 555 -6.432 24.240 52.196 1.00102.53 O ATOM 478 H GLU A 555 -6.746 30.280 53.274 1.00 0.00 H ATOM 479 N GLY A 556 -3.243 27.872 52.052 1.00 54.19 N ATOM 480 CA GLY A 556 -2.313 27.667 50.968 1.00 49.95 C ATOM 481 C GLY A 556 -1.248 28.722 50.845 1.00 52.36 C ATOM 482 O GLY A 556 -0.401 28.616 49.951 1.00 59.64 O ATOM 483 H GLY A 556 -3.072 27.392 52.959 1.00 0.00 H ATOM 484 N ASP A 557 -1.273 29.743 51.700 1.00 46.82 N ATOM 485 CA ASP A 557 -0.225 30.752 51.734 1.00 37.31 C ATOM 486 C ASP A 557 1.103 30.123 52.147 1.00 41.89 C ATOM 487 O ASP A 557 1.170 29.357 53.109 1.00 47.88 O ATOM 488 CB ASP A 557 -0.604 31.856 52.721 1.00 41.11 C ATOM 489 CG ASP A 557 -1.638 32.824 52.167 1.00 50.71 C ATOM 490 OD1 ASP A 557 -2.132 32.600 51.035 1.00 52.86 O ATOM 491 OD2 ASP A 557 -1.937 33.831 52.863 1.00 44.65 O ATOM 492 H ASP A 557 -2.068 29.822 52.366 1.00 0.00 H ATOM 493 N GLN A 558 2.165 30.456 51.433 1.00 49.16 N ATOM 494 CA GLN A 558 3.490 29.922 51.736 1.00 35.89 C ATOM 495 C GLN A 558 4.211 30.913 52.634 1.00 35.93 C ATOM 496 O GLN A 558 4.358 32.078 52.264 1.00 40.61 O ATOM 497 CB GLN A 558 4.255 29.685 50.445 1.00 33.79 C ATOM 498 CG GLN A 558 5.556 28.932 50.629 1.00 65.30 C ATOM 499 CD GLN A 558 6.560 29.277 49.552 1.00 79.80 C ATOM 500 OE1 GLN A 558 7.708 29.629 49.844 1.00 74.93 O ATOM 501 NE2 GLN A 558 6.126 29.194 48.292 1.00 91.96 N ATOM 502 HE22 GLN A 558 5.150 28.892 48.097 1.00 0.00 H ATOM 503 HE21 GLN A 558 6.764 29.431 47.506 1.00 0.00 H ATOM 504 H GLN A 558 2.054 31.115 50.636 1.00 0.00 H ATOM 505 N ILE A 559 4.606 30.481 53.830 1.00 32.50 N ATOM 506 CA ILE A 559 5.260 31.403 54.752 1.00 41.51 C ATOM 507 C ILE A 559 6.702 31.642 54.297 1.00 48.30 C ATOM 508 O ILE A 559 7.469 30.695 54.066 1.00 45.17 O ATOM 509 CB ILE A 559 5.218 30.868 56.193 1.00 41.24 C ATOM 510 CG1 ILE A 559 3.793 30.543 56.658 1.00 46.67 C ATOM 511 CG2 ILE A 559 5.886 31.852 57.134 1.00 38.88 C ATOM 512 CD1 ILE A 559 3.023 31.709 57.223 1.00 48.33 C ATOM 513 H ILE A 559 4.449 29.491 54.106 1.00 0.00 H ATOM 514 N VAL A 560 7.071 32.921 54.161 1.00 47.85 N ATOM 515 CA VAL A 560 8.407 33.336 53.724 1.00 46.88 C ATOM 516 C VAL A 560 9.213 33.902 54.887 1.00 44.35 C ATOM 517 O VAL A 560 10.315 33.434 55.172 1.00 45.51 O ATOM 518 CB VAL A 560 8.328 34.350 52.561 1.00 47.90 C ATOM 519 CG1 VAL A 560 9.724 34.884 52.253 1.00 53.37 C ATOM 520 CG2 VAL A 560 7.718 33.709 51.320 1.00 41.87 C ATOM 521 H VAL A 560 6.372 33.660 54.377 1.00 0.00 H ATOM 522 N LEU A 561 8.676 34.913 55.572 1.00 45.68 N ATOM 523 CA LEU A 561 9.296 35.520 56.744 1.00 43.37 C ATOM 524 C LEU A 561 8.341 35.480 57.931 1.00 43.22 C ATOM 525 O LEU A 561 7.123 35.565 57.774 1.00 44.78 O ATOM 526 CB LEU A 561 9.688 36.992 56.492 1.00 37.26 C ATOM 527 CG LEU A 561 10.677 37.396 55.393 1.00 43.72 C ATOM 528 CD1 LEU A 561 11.009 38.877 55.535 1.00 40.31 C ATOM 529 CD2 LEU A 561 11.966 36.542 55.440 1.00 40.03 C ATOM 530 H LEU A 561 7.761 35.290 55.251 1.00 0.00 H ATOM 531 N ILE A 562 8.911 35.357 59.118 1.00 35.66 N ATOM 532 CA ILE A 562 8.203 35.458 60.384 1.00 35.99 C ATOM 533 C ILE A 562 8.886 36.563 61.178 1.00 45.67 C ATOM 534 O ILE A 562 10.012 36.376 61.672 1.00 46.94 O ATOM 535 CB ILE A 562 8.231 34.141 61.172 1.00 39.72 C ATOM 536 CG1 ILE A 562 7.576 33.017 60.373 1.00 45.39 C ATOM 537 CG2 ILE A 562 7.588 34.342 62.560 1.00 34.66 C ATOM 538 CD1 ILE A 562 7.761 31.645 60.988 1.00 43.60 C ATOM 539 H ILE A 562 9.935 35.176 59.148 1.00 0.00 H ATOM 540 N ASN A 563 8.208 37.706 61.314 1.00 44.31 N ATOM 541 CA ASN A 563 8.769 38.898 61.956 1.00 45.29 C ATOM 542 C ASN A 563 10.122 39.255 61.335 1.00 49.06 C ATOM 543 O ASN A 563 11.072 39.681 62.004 1.00 39.44 O ATOM 544 CB ASN A 563 8.861 38.722 63.473 1.00 40.60 C ATOM 545 CG ASN A 563 7.492 38.806 64.146 1.00 52.48 C ATOM 546 OD1 ASN A 563 6.480 38.958 63.481 1.00 54.51 O ATOM 547 ND2 ASN A 563 7.464 38.705 65.465 1.00 61.26 N ATOM 548 HD22 ASN A 563 8.349 38.576 65.996 1.00 0.00 H ATOM 549 HD21 ASN A 563 6.557 38.755 65.971 1.00 0.00 H ATOM 550 H ASN A 563 7.236 37.752 60.947 1.00 0.00 H ATOM 551 N GLY A 564 10.194 39.099 60.020 1.00 44.31 N ATOM 552 CA GLY A 564 11.396 39.376 59.285 1.00 40.41 C ATOM 553 C GLY A 564 12.414 38.260 59.275 1.00 46.47 C ATOM 554 O GLY A 564 13.427 38.381 58.572 1.00 52.20 O ATOM 555 H GLY A 564 9.354 38.766 59.505 1.00 0.00 H ATOM 556 N ARG A 565 12.199 37.181 60.032 1.00 38.66 N ATOM 557 CA ARG A 565 13.177 36.100 60.062 1.00 33.56 C ATOM 558 C ARG A 565 12.955 35.151 58.896 1.00 47.84 C ATOM 559 O ARG A 565 11.836 34.669 58.679 1.00 43.79 O ATOM 560 CB ARG A 565 13.117 35.336 61.380 1.00 36.05 C ATOM 561 CG ARG A 565 14.182 34.245 61.505 1.00 38.08 C ATOM 562 CD ARG A 565 13.810 33.202 62.547 1.00 38.76 C ATOM 563 NE ARG A 565 13.589 33.726 63.902 1.00 40.53 N ATOM 564 CZ ARG A 565 14.546 33.834 64.820 1.00 48.27 C ATOM 565 NH1 ARG A 565 15.807 33.494 64.513 1.00 44.03 N ATOM 566 NH2 ARG A 565 14.254 34.300 66.029 1.00 40.24 N ATOM 567 HE ARG A 565 12.628 34.030 64.158 1.00 0.00 H ATOM 568 HH12 ARG A 565 16.557 33.577 65.229 1.00 0.00 H ATOM 569 HH11 ARG A 565 16.035 33.147 63.559 1.00 0.00 H ATOM 570 HH22 ARG A 565 15.001 34.385 66.748 1.00 0.00 H ATOM 571 HH21 ARG A 565 13.279 34.580 66.257 1.00 0.00 H ATOM 572 H ARG A 565 11.332 37.112 60.602 1.00 0.00 H ATOM 573 N ASP A 566 14.031 34.889 58.149 1.00 47.16 N ATOM 574 CA ASP A 566 14.030 33.898 57.075 1.00 48.33 C ATOM 575 C ASP A 566 13.956 32.496 57.673 1.00 43.43 C ATOM 576 O ASP A 566 14.820 32.124 58.467 1.00 49.85 O ATOM 577 CB ASP A 566 15.298 34.080 56.242 1.00 57.91 C ATOM 578 CG ASP A 566 15.589 32.909 55.321 1.00 67.32 C ATOM 579 OD1 ASP A 566 14.642 32.197 54.914 1.00 50.66 O ATOM 580 OD2 ASP A 566 16.790 32.716 54.994 1.00 78.75 O ATOM 581 H ASP A 566 14.908 35.414 58.340 1.00 0.00 H ATOM 582 N ILE A 567 12.923 31.717 57.318 1.00 47.36 N ATOM 583 CA ILE A 567 12.667 30.450 57.997 1.00 43.07 C ATOM 584 C ILE A 567 12.807 29.240 57.075 1.00 43.22 C ATOM 585 O ILE A 567 12.505 28.118 57.487 1.00 43.05 O ATOM 586 CB ILE A 567 11.293 30.446 58.698 1.00 45.23 C ATOM 587 CG1 ILE A 567 10.155 30.912 57.758 1.00 44.58 C ATOM 588 CG2 ILE A 567 11.366 31.296 59.977 1.00 38.76 C ATOM 589 CD1 ILE A 567 9.832 29.969 56.589 1.00 33.36 C ATOM 590 H ILE A 567 12.295 32.020 56.547 1.00 0.00 H ATOM 591 N SER A 568 13.268 29.437 55.839 1.00 41.82 N ATOM 592 CA SER A 568 13.378 28.350 54.862 1.00 47.84 C ATOM 593 C SER A 568 14.282 27.195 55.305 1.00 50.80 C ATOM 594 O SER A 568 14.291 26.156 54.633 1.00 53.83 O ATOM 595 CB SER A 568 13.896 28.901 53.531 1.00 46.18 C ATOM 596 OG SER A 568 15.017 29.752 53.745 1.00 55.47 O ATOM 597 HG SER A 568 14.749 30.509 54.324 1.00 0.00 H ATOM 598 H SER A 568 13.560 30.395 55.559 1.00 0.00 H ATOM 599 N GLU A 569 15.047 27.337 56.393 1.00 41.85 N ATOM 600 CA GLU A 569 15.881 26.249 56.896 1.00 52.68 C ATOM 601 C GLU A 569 15.503 25.839 58.312 1.00 52.75 C ATOM 602 O GLU A 569 16.327 25.264 59.025 1.00 58.29 O ATOM 603 CB GLU A 569 17.368 26.622 56.867 1.00 58.76 C ATOM 604 CG GLU A 569 17.862 27.185 55.561 1.00 71.59 C ATOM 605 CD GLU A 569 17.774 26.184 54.438 1.00 76.66 C ATOM 606 OE1 GLU A 569 18.005 24.984 54.695 1.00 80.22 O ATOM 607 OE2 GLU A 569 17.472 26.596 53.298 1.00 78.18 O ATOM 608 H GLU A 569 15.048 28.248 56.895 1.00 0.00 H ATOM 609 N HIS A 570 14.295 26.136 58.756 1.00 57.32 N ATOM 610 CA HIS A 570 13.917 25.785 60.112 1.00 54.73 C ATOM 611 C HIS A 570 12.969 24.591 60.110 1.00 49.74 C ATOM 612 O HIS A 570 12.372 24.238 59.087 1.00 45.94 O ATOM 613 CB HIS A 570 13.318 27.003 60.827 1.00 52.03 C ATOM 614 CG HIS A 570 14.348 28.021 61.220 1.00 55.97 C ATOM 615 ND1 HIS A 570 14.737 29.050 60.389 1.00 59.33 N ATOM 616 CD2 HIS A 570 15.103 28.139 62.338 1.00 57.80 C ATOM 617 CE1 HIS A 570 15.671 29.769 60.986 1.00 56.60 C ATOM 618 NE2 HIS A 570 15.908 29.239 62.173 1.00 55.82 N ATOM 619 H HIS A 570 13.616 26.621 58.135 1.00 0.00 H ATOM 620 N THR A 571 12.883 23.933 61.262 1.00 51.00 N ATOM 621 CA THR A 571 11.992 22.797 61.413 1.00 49.66 C ATOM 622 C THR A 571 10.571 23.263 61.707 1.00 53.69 C ATOM 623 O THR A 571 10.331 24.411 62.089 1.00 49.18 O ATOM 624 CB THR A 571 12.450 21.893 62.543 1.00 49.90 C ATOM 625 OG1 THR A 571 12.337 22.608 63.780 1.00 48.82 O ATOM 626 CG2 THR A 571 13.891 21.436 62.312 1.00 48.47 C ATOM 627 HG1 THR A 571 12.634 22.026 64.524 1.00 0.00 H ATOM 628 H THR A 571 13.464 24.237 62.069 1.00 0.00 H ATOM 629 N HIS A 572 9.621 22.345 61.522 1.00 52.25 N ATOM 630 CA HIS A 572 8.250 22.619 61.918 1.00 36.44 C ATOM 631 C HIS A 572 8.198 23.156 63.338 1.00 41.49 C ATOM 632 O HIS A 572 7.646 24.231 63.590 1.00 36.92 O ATOM 633 CB HIS A 572 7.417 21.352 61.793 1.00 41.44 C ATOM 634 CG HIS A 572 5.947 21.578 62.005 1.00 46.96 C ATOM 635 ND1 HIS A 572 5.067 21.767 60.962 1.00 45.06 N ATOM 636 CD2 HIS A 572 5.207 21.647 63.138 1.00 41.92 C ATOM 637 CE1 HIS A 572 3.848 21.942 61.439 1.00 43.06 C ATOM 638 NE2 HIS A 572 3.905 21.873 62.757 1.00 46.52 N ATOM 639 H HIS A 572 9.863 21.429 61.092 1.00 0.00 H ATOM 640 N ASP A 573 8.814 22.440 64.277 1.00 44.48 N ATOM 641 CA ASP A 573 8.757 22.849 65.676 1.00 50.23 C ATOM 642 C ASP A 573 9.437 24.193 65.910 1.00 47.45 C ATOM 643 O ASP A 573 9.017 24.954 66.789 1.00 54.10 O ATOM 644 CB ASP A 573 9.382 21.767 66.560 1.00 57.33 C ATOM 645 CG ASP A 573 8.528 20.517 66.636 1.00 65.96 C ATOM 646 OD1 ASP A 573 7.311 20.663 66.818 1.00 71.90 O ATOM 647 OD2 ASP A 573 9.057 19.391 66.517 1.00 73.13 O ATOM 648 H ASP A 573 9.340 21.583 64.011 1.00 0.00 H ATOM 649 N GLN A 574 10.483 24.510 65.148 1.00 55.27 N ATOM 650 CA GLN A 574 11.128 25.812 65.309 1.00 54.17 C ATOM 651 C GLN A 574 10.198 26.930 64.864 1.00 50.61 C ATOM 652 O GLN A 574 10.025 27.933 65.569 1.00 46.48 O ATOM 653 CB GLN A 574 12.426 25.874 64.511 1.00 39.78 C ATOM 654 CG GLN A 574 13.619 25.269 65.195 1.00 38.94 C ATOM 655 CD GLN A 574 14.840 25.392 64.327 1.00 50.29 C ATOM 656 OE1 GLN A 574 14.843 24.965 63.170 1.00 46.31 O ATOM 657 NE2 GLN A 574 15.880 26.019 64.861 1.00 52.42 N ATOM 658 HE22 GLN A 574 15.833 26.362 65.842 1.00 0.00 H ATOM 659 HE21 GLN A 574 16.743 26.167 64.299 1.00 0.00 H ATOM 660 H GLN A 574 10.839 23.834 64.442 1.00 0.00 H ATOM 661 N VAL A 575 9.608 26.773 63.678 1.00 45.06 N ATOM 662 CA VAL A 575 8.667 27.759 63.159 1.00 46.65 C ATOM 663 C VAL A 575 7.508 27.955 64.127 1.00 46.11 C ATOM 664 O VAL A 575 7.019 29.077 64.316 1.00 48.27 O ATOM 665 CB VAL A 575 8.171 27.338 61.768 1.00 46.30 C ATOM 666 CG1 VAL A 575 7.030 28.202 61.390 1.00 56.07 C ATOM 667 CG2 VAL A 575 9.289 27.481 60.743 1.00 43.71 C ATOM 668 H VAL A 575 9.824 25.929 63.111 1.00 0.00 H ATOM 669 N VAL A 576 7.070 26.880 64.781 1.00 44.26 N ATOM 670 CA VAL A 576 5.974 27.003 65.738 1.00 47.52 C ATOM 671 C VAL A 576 6.407 27.828 66.939 1.00 45.13 C ATOM 672 O VAL A 576 5.672 28.710 67.403 1.00 41.52 O ATOM 673 CB VAL A 576 5.477 25.607 66.144 1.00 46.61 C ATOM 674 CG1 VAL A 576 4.625 25.681 67.412 1.00 45.88 C ATOM 675 CG2 VAL A 576 4.714 24.990 64.978 1.00 37.74 C ATOM 676 H VAL A 576 7.509 25.953 64.610 1.00 0.00 H ATOM 677 N MET A 577 7.621 27.574 67.445 1.00 41.75 N ATOM 678 CA MET A 577 8.139 28.343 68.574 1.00 47.98 C ATOM 679 C MET A 577 8.367 29.812 68.198 1.00 50.78 C ATOM 680 O MET A 577 8.161 30.711 69.025 1.00 49.96 O ATOM 681 CB MET A 577 9.428 27.688 69.088 1.00 53.31 C ATOM 682 CG MET A 577 10.466 28.668 69.655 1.00 70.87 C ATOM 683 SD MET A 577 12.181 28.075 69.740 1.00 80.80 S ATOM 684 CE MET A 577 12.581 27.763 68.020 1.00 69.87 C ATOM 685 H MET A 577 8.203 26.819 67.029 1.00 0.00 H ATOM 686 N PHE A 578 8.790 30.080 66.956 1.00 44.86 N ATOM 687 CA PHE A 578 8.945 31.464 66.513 1.00 49.09 C ATOM 688 C PHE A 578 7.597 32.188 66.505 1.00 59.37 C ATOM 689 O PHE A 578 7.486 33.331 66.968 1.00 68.43 O ATOM 690 CB PHE A 578 9.587 31.517 65.119 1.00 41.37 C ATOM 691 CG PHE A 578 11.030 31.056 65.077 1.00 47.20 C ATOM 692 CD1 PHE A 578 11.839 31.137 66.200 1.00 40.85 C ATOM 693 CD2 PHE A 578 11.570 30.554 63.903 1.00 39.40 C ATOM 694 CE1 PHE A 578 13.160 30.721 66.155 1.00 43.05 C ATOM 695 CE2 PHE A 578 12.872 30.139 63.854 1.00 35.40 C ATOM 696 CZ PHE A 578 13.674 30.218 64.987 1.00 42.83 C ATOM 697 H PHE A 578 9.009 29.300 66.304 1.00 0.00 H ATOM 698 N ILE A 579 6.560 31.537 65.974 1.00 40.15 N ATOM 699 CA ILE A 579 5.237 32.152 65.946 1.00 49.13 C ATOM 700 C ILE A 579 4.707 32.361 67.355 1.00 53.96 C ATOM 701 O ILE A 579 4.106 33.399 67.656 1.00 53.22 O ATOM 702 CB ILE A 579 4.262 31.315 65.105 1.00 42.14 C ATOM 703 CG1 ILE A 579 4.741 31.263 63.656 1.00 40.10 C ATOM 704 CG2 ILE A 579 2.893 31.942 65.158 1.00 45.96 C ATOM 705 CD1 ILE A 579 4.122 30.172 62.862 1.00 37.68 C ATOM 706 H ILE A 579 6.696 30.585 65.578 1.00 0.00 H ATOM 707 N LYS A 580 4.911 31.389 68.243 1.00 54.37 N ATOM 708 CA LYS A 580 4.361 31.543 69.585 1.00 56.53 C ATOM 709 C LYS A 580 5.060 32.667 70.339 1.00 62.01 C ATOM 710 O LYS A 580 4.451 33.311 71.203 1.00 64.45 O ATOM 711 CB LYS A 580 4.465 30.228 70.358 1.00 53.77 C ATOM 712 CG LYS A 580 3.261 29.296 70.210 1.00 57.43 C ATOM 713 CD LYS A 580 3.566 27.916 70.806 1.00 66.13 C ATOM 714 CE LYS A 580 2.317 27.066 71.026 1.00 76.07 C ATOM 715 NZ LYS A 580 1.729 27.184 72.405 1.00 86.40 N ATOM 716 HZ1 LYS A 580 2.433 26.882 73.108 1.00 0.00 H ATOM 717 HZ2 LYS A 580 1.462 28.173 72.583 1.00 0.00 H ATOM 718 HZ3 LYS A 580 0.886 26.578 72.474 1.00 0.00 H ATOM 719 H LYS A 580 5.451 30.538 67.985 1.00 0.00 H ATOM 720 N ALA A 581 6.323 32.935 70.002 1.00 64.50 N ATOM 721 CA ALA A 581 7.128 33.925 70.706 1.00 58.08 C ATOM 722 C ALA A 581 6.794 35.350 70.308 1.00 59.60 C ATOM 723 O ALA A 581 7.041 36.272 71.093 1.00 67.47 O ATOM 724 CB ALA A 581 8.610 33.665 70.455 1.00 47.32 C ATOM 725 H ALA A 581 6.749 32.418 69.207 1.00 0.00 H ATOM 726 N SER A 582 6.252 35.554 69.107 1.00 57.80 N ATOM 727 CA SER A 582 5.830 36.888 68.714 1.00 58.80 C ATOM 728 C SER A 582 4.735 37.418 69.617 1.00 64.46 C ATOM 729 O SER A 582 4.536 38.634 69.678 1.00 70.08 O ATOM 730 CB SER A 582 5.343 36.893 67.268 1.00 61.42 C ATOM 731 OG SER A 582 4.201 36.074 67.120 1.00 64.16 O ATOM 732 HG SER A 582 4.427 35.145 67.378 1.00 0.00 H ATOM 733 H SER A 582 6.131 34.757 68.450 1.00 0.00 H ATOM 734 N ARG A 583 4.030 36.533 70.320 1.00 69.11 N ATOM 735 CA ARG A 583 2.927 36.921 71.190 1.00 72.83 C ATOM 736 C ARG A 583 3.393 37.835 72.314 1.00 84.49 C ATOM 737 O ARG A 583 2.998 39.001 72.378 1.00 93.70 O ATOM 738 CB ARG A 583 2.252 35.683 71.773 1.00 69.90 C ATOM 739 CG ARG A 583 1.451 34.885 70.763 1.00 61.35 C ATOM 740 CD ARG A 583 0.717 33.766 71.457 1.00 57.32 C ATOM 741 NE ARG A 583 1.617 32.813 72.101 1.00 55.98 N ATOM 742 CZ ARG A 583 1.214 31.693 72.692 1.00 56.83 C ATOM 743 NH1 ARG A 583 -0.082 31.373 72.723 1.00 58.53 N ATOM 744 NH2 ARG A 583 2.102 30.886 73.252 1.00 48.38 N ATOM 745 HE ARG A 583 2.635 33.024 72.097 1.00 0.00 H ATOM 746 HH12 ARG A 583 -0.390 30.495 73.187 1.00 0.00 H ATOM 747 HH11 ARG A 583 -0.784 32.002 72.283 1.00 0.00 H ATOM 748 HH22 ARG A 583 1.789 30.009 73.715 1.00 0.00 H ATOM 749 HH21 ARG A 583 3.113 31.129 73.229 1.00 0.00 H ATOM 750 H ARG A 583 4.276 35.525 70.245 1.00 0.00 H ATOM 751 N GLU A 584 4.220 37.319 73.215 1.00 90.87 N ATOM 752 CA GLU A 584 4.780 38.145 74.279 1.00 93.78 C ATOM 753 C GLU A 584 6.054 38.821 73.768 1.00 86.85 C ATOM 754 O GLU A 584 7.161 38.566 74.233 1.00 79.36 O ATOM 755 CB GLU A 584 5.042 37.304 75.521 1.00102.72 C ATOM 756 CG GLU A 584 3.801 36.636 76.096 1.00106.74 C ATOM 757 CD GLU A 584 4.033 36.080 77.492 1.00111.46 C ATOM 758 OE1 GLU A 584 4.839 36.669 78.246 1.00111.51 O ATOM 759 OE2 GLU A 584 3.412 35.051 77.835 1.00111.67 O ATOM 760 H GLU A 584 4.472 36.311 73.162 1.00 0.00 H ATOM 761 N SER A 585 5.869 39.702 72.781 1.00 92.47 N ATOM 762 CA SER A 585 6.981 40.412 72.156 1.00101.18 C ATOM 763 C SER A 585 6.808 41.920 72.279 1.00106.61 C ATOM 764 O SER A 585 6.042 42.395 73.125 1.00106.25 O ATOM 765 CB SER A 585 7.119 40.024 70.680 1.00103.52 C ATOM 766 OG SER A 585 6.206 40.751 69.865 1.00102.72 O ATOM 767 HG SER A 585 5.280 40.558 70.156 1.00 0.00 H ATOM 768 H SER A 585 4.902 39.888 72.447 1.00 0.00 H ATOM 769 N HIS A 586 7.508 42.676 71.426 1.00109.04 N ATOM 770 CA HIS A 586 7.523 44.132 71.548 1.00110.82 C ATOM 771 C HIS A 586 6.129 44.720 71.352 1.00108.01 C ATOM 772 O HIS A 586 5.625 45.459 72.208 1.00106.66 O ATOM 773 CB HIS A 586 8.513 44.733 70.544 1.00110.51 C ATOM 774 CG HIS A 586 9.088 46.051 70.972 1.00111.63 C ATOM 775 ND1 HIS A 586 10.336 46.170 71.549 1.00110.37 N ATOM 776 CD2 HIS A 586 8.585 47.308 70.905 1.00111.30 C ATOM 777 CE1 HIS A 586 10.575 47.441 71.822 1.00109.09 C ATOM 778 NE2 HIS A 586 9.530 48.153 71.440 1.00110.89 N ATOM 779 H HIS A 586 8.050 42.220 70.664 1.00 0.00 H ATOM 780 N SER A 587 5.484 44.396 70.234 1.00100.47 N ATOM 781 CA SER A 587 4.175 44.941 69.907 1.00 88.47 C ATOM 782 C SER A 587 3.053 43.915 70.046 1.00 85.01 C ATOM 783 O SER A 587 1.923 44.185 69.617 1.00 87.24 O ATOM 784 CB SER A 587 4.201 45.522 68.491 1.00 84.79 C ATOM 785 OG SER A 587 5.044 44.759 67.645 1.00 83.76 O ATOM 786 HG SER A 587 5.044 45.154 66.737 1.00 0.00 H ATOM 787 H SER A 587 5.931 43.731 69.571 1.00 0.00 H ATOM 788 N ARG A 588 3.340 42.741 70.623 1.00 78.55 N ATOM 789 CA ARG A 588 2.373 41.658 70.799 1.00 72.47 C ATOM 790 C ARG A 588 1.898 41.088 69.458 1.00 69.41 C ATOM 791 O ARG A 588 1.132 40.124 69.423 1.00 77.96 O ATOM 792 CB ARG A 588 1.191 42.147 71.656 1.00 81.84 C ATOM 793 CG ARG A 588 0.176 41.076 72.079 1.00 88.87 C ATOM 794 CD ARG A 588 0.366 40.592 73.518 1.00 93.48 C ATOM 795 NE ARG A 588 -0.040 39.191 73.683 1.00101.64 N ATOM 796 CZ ARG A 588 -1.305 38.763 73.730 1.00108.18 C ATOM 797 NH1 ARG A 588 -2.315 39.625 73.627 1.00105.18 N ATOM 798 NH2 ARG A 588 -1.560 37.464 73.880 1.00108.83 N ATOM 799 HE ARG A 588 0.713 38.479 73.770 1.00 0.00 H ATOM 800 HH12 ARG A 588 -3.296 39.283 73.665 1.00 0.00 H ATOM 801 HH11 ARG A 588 -2.122 40.640 73.509 1.00 0.00 H ATOM 802 HH22 ARG A 588 -2.544 37.128 73.917 1.00 0.00 H ATOM 803 HH21 ARG A 588 -0.776 36.786 73.960 1.00 0.00 H ATOM 804 H ARG A 588 4.310 42.590 70.967 1.00 0.00 H ATOM 805 N GLU A 589 2.395 41.632 68.352 1.00 62.14 N ATOM 806 CA GLU A 589 1.884 41.374 67.013 1.00 54.14 C ATOM 807 C GLU A 589 2.777 40.408 66.230 1.00 58.27 C ATOM 808 O GLU A 589 4.008 40.434 66.362 1.00 63.91 O ATOM 809 CB GLU A 589 1.758 42.709 66.272 1.00 59.95 C ATOM 810 CG GLU A 589 1.536 42.618 64.780 1.00 75.10 C ATOM 811 CD GLU A 589 1.587 43.978 64.101 1.00 83.24 C ATOM 812 OE1 GLU A 589 2.502 44.191 63.275 1.00 89.81 O ATOM 813 OE2 GLU A 589 0.713 44.828 64.393 1.00 80.80 O ATOM 814 H GLU A 589 3.200 42.283 68.449 1.00 0.00 H ATOM 815 N LEU A 590 2.146 39.551 65.421 1.00 45.96 N ATOM 816 CA LEU A 590 2.841 38.624 64.527 1.00 45.24 C ATOM 817 C LEU A 590 2.819 39.200 63.116 1.00 53.41 C ATOM 818 O LEU A 590 1.741 39.486 62.589 1.00 46.70 O ATOM 819 CB LEU A 590 2.175 37.245 64.529 1.00 37.17 C ATOM 820 CG LEU A 590 2.550 36.214 63.444 1.00 42.45 C ATOM 821 CD1 LEU A 590 4.066 35.880 63.315 1.00 43.63 C ATOM 822 CD2 LEU A 590 1.701 34.957 63.558 1.00 38.61 C ATOM 823 H LEU A 590 1.106 39.543 65.427 1.00 0.00 H ATOM 824 N ALA A 591 4.001 39.390 62.514 1.00 45.47 N ATOM 825 CA ALA A 591 4.118 39.867 61.136 1.00 42.15 C ATOM 826 C ALA A 591 4.543 38.703 60.258 1.00 50.09 C ATOM 827 O ALA A 591 5.624 38.151 60.453 1.00 50.92 O ATOM 828 CB ALA A 591 5.129 41.019 61.011 1.00 38.19 C ATOM 829 H ALA A 591 4.871 39.190 63.048 1.00 0.00 H ATOM 830 N LEU A 592 3.708 38.337 59.293 1.00 41.26 N ATOM 831 CA LEU A 592 4.020 37.245 58.383 1.00 44.84 C ATOM 832 C LEU A 592 4.181 37.798 56.981 1.00 45.72 C ATOM 833 O LEU A 592 3.360 38.602 56.535 1.00 48.54 O ATOM 834 CB LEU A 592 2.931 36.172 58.382 1.00 49.66 C ATOM 835 CG LEU A 592 2.890 35.304 59.633 1.00 54.37 C ATOM 836 CD1 LEU A 592 1.684 34.367 59.566 1.00 47.85 C ATOM 837 CD2 LEU A 592 4.203 34.545 59.785 1.00 51.05 C ATOM 838 H LEU A 592 2.807 38.844 59.184 1.00 0.00 H ATOM 839 N VAL A 593 5.240 37.383 56.295 1.00 41.43 N ATOM 840 CA VAL A 593 5.393 37.632 54.866 1.00 47.42 C ATOM 841 C VAL A 593 5.147 36.294 54.186 1.00 47.86 C ATOM 842 O VAL A 593 5.792 35.293 54.515 1.00 49.01 O ATOM 843 CB VAL A 593 6.774 38.227 54.519 1.00 46.24 C ATOM 844 CG1 VAL A 593 6.977 38.363 53.006 1.00 38.24 C ATOM 845 CG2 VAL A 593 6.919 39.592 55.145 1.00 36.25 C ATOM 846 H VAL A 593 5.988 36.861 56.795 1.00 0.00 H ATOM 847 N ILE A 594 4.169 36.258 53.294 1.00 52.93 N ATOM 848 CA ILE A 594 3.739 35.018 52.672 1.00 46.92 C ATOM 849 C ILE A 594 3.803 35.191 51.166 1.00 45.15 C ATOM 850 O ILE A 594 3.716 36.309 50.648 1.00 44.21 O ATOM 851 CB ILE A 594 2.316 34.632 53.132 1.00 42.15 C ATOM 852 CG1 ILE A 594 1.309 35.706 52.724 1.00 39.76 C ATOM 853 CG2 ILE A 594 2.286 34.480 54.629 1.00 32.15 C ATOM 854 CD1 ILE A 594 0.512 35.394 51.460 1.00 31.65 C ATOM 855 H ILE A 594 3.694 37.145 53.031 1.00 0.00 H ATOM 856 N ARG A 595 3.952 34.082 50.455 1.00 44.13 N ATOM 857 CA ARG A 595 3.850 34.104 49.006 1.00 44.06 C ATOM 858 C ARG A 595 2.537 33.463 48.615 1.00 44.50 C ATOM 859 O ARG A 595 2.204 32.374 49.097 1.00 44.18 O ATOM 860 CB ARG A 595 5.009 33.386 48.310 1.00 39.21 C ATOM 861 CG ARG A 595 4.977 33.638 46.802 1.00 48.35 C ATOM 862 CD ARG A 595 6.238 33.221 46.043 1.00 61.57 C ATOM 863 NE ARG A 595 7.305 34.201 46.178 1.00 64.61 N ATOM 864 CZ ARG A 595 8.265 34.092 47.087 1.00 75.86 C ATOM 865 NH1 ARG A 595 8.271 33.044 47.908 1.00 72.23 N ATOM 866 NH2 ARG A 595 9.217 35.017 47.174 1.00 82.71 N ATOM 867 HE ARG A 595 7.315 35.019 45.536 1.00 0.00 H ATOM 868 HH12 ARG A 595 9.019 32.949 48.624 1.00 0.00 H ATOM 869 HH11 ARG A 595 7.528 32.320 47.833 1.00 0.00 H ATOM 870 HH22 ARG A 595 9.967 34.926 47.889 1.00 0.00 H ATOM 871 HH21 ARG A 595 9.211 35.831 46.527 1.00 0.00 H ATOM 872 H ARG A 595 4.145 33.183 50.942 1.00 0.00 H ATOM 873 N ARG A 596 1.808 34.140 47.737 1.00 49.99 N ATOM 874 CA ARG A 596 0.461 33.757 47.349 1.00 54.64 C ATOM 875 C ARG A 596 0.448 33.527 45.847 1.00 63.13 C ATOM 876 O ARG A 596 0.946 34.364 45.089 1.00 51.80 O ATOM 877 CB ARG A 596 -0.536 34.852 47.752 1.00 46.20 C ATOM 878 CG ARG A 596 -1.996 34.486 47.611 1.00 43.72 C ATOM 879 CD ARG A 596 -2.879 35.559 48.271 1.00 43.59 C ATOM 880 NE ARG A 596 -2.873 35.426 49.726 1.00 43.20 N ATOM 881 CZ ARG A 596 -3.333 36.340 50.575 1.00 38.76 C ATOM 882 NH1 ARG A 596 -3.866 37.467 50.131 1.00 44.90 N ATOM 883 NH2 ARG A 596 -3.271 36.113 51.878 1.00 45.62 N ATOM 884 HE ARG A 596 -2.480 34.551 50.128 1.00 0.00 H ATOM 885 HH12 ARG A 596 -4.222 38.174 50.805 1.00 0.00 H ATOM 886 HH11 ARG A 596 -3.928 37.645 49.108 1.00 0.00 H ATOM 887 HH22 ARG A 596 -3.629 36.824 52.547 1.00 0.00 H ATOM 888 HH21 ARG A 596 -2.864 35.224 52.232 1.00 0.00 H ATOM 889 H ARG A 596 2.223 34.990 47.304 1.00 0.00 H ATOM 890 N ARG A 597 -0.089 32.387 45.422 1.00 77.86 N ATOM 891 CA ARG A 597 -0.224 32.113 43.998 1.00 80.85 C ATOM 892 C ARG A 597 -1.422 32.874 43.460 1.00 86.16 C ATOM 893 O ARG A 597 -1.306 33.697 42.548 1.00 88.36 O ATOM 894 CB ARG A 597 -0.383 30.619 43.735 1.00 83.44 C ATOM 895 CG ARG A 597 0.711 30.020 42.870 1.00 85.28 C ATOM 896 CD ARG A 597 2.012 29.907 43.638 1.00 90.31 C ATOM 897 NE ARG A 597 3.159 29.842 42.738 1.00 94.90 N ATOM 898 CZ ARG A 597 4.421 29.950 43.131 1.00 98.71 C ATOM 899 NH1 ARG A 597 4.702 30.127 44.417 1.00 98.57 N ATOM 900 NH2 ARG A 597 5.399 29.885 42.237 1.00103.18 N ATOM 901 OXT ARG A 597 -2.535 32.685 43.950 1.00 88.50 O ATOM 902 HE ARG A 597 2.975 29.702 41.724 1.00 0.00 H ATOM 903 HH12 ARG A 597 5.691 30.212 44.726 1.00 0.00 H ATOM 904 HH11 ARG A 597 3.933 30.181 45.115 1.00 0.00 H ATOM 905 HH22 ARG A 597 6.389 29.969 42.543 1.00 0.00 H ATOM 906 HH21 ARG A 597 5.175 29.750 41.230 1.00 0.00 H ATOM 907 H ARG A 597 -0.416 31.683 46.114 1.00 0.00 H TER 908 ARG A 597 HETATM 909 O HOH 1 -9.111 34.165 54.661 1.00 40.70 O HETATM 910 O HOH 2 10.081 19.782 63.654 1.00 43.33 O HETATM 911 O HOH 3 -3.212 31.090 49.362 1.00 50.96 O HETATM 912 O HOH 4 8.051 38.863 58.729 1.00 42.26 O HETATM 913 O HOH 5 -13.551 26.875 64.509 1.00 45.21 O HETATM 914 O HOH 6 4.036 19.200 57.824 1.00 44.85 O HETATM 915 O HOH 7 1.460 37.662 37.956 1.00 76.02 O HETATM 916 O HOH 8 -3.215 18.849 55.519 1.00 64.40 O HETATM 917 O HOH 9 18.623 26.156 60.250 1.00 51.29 O HETATM 918 O HOH 10 0.464 26.252 48.758 1.00 67.71 O HETATM 919 O HOH 11 12.306 32.696 53.356 1.00 49.53 O HETATM 920 O HOH 12 -12.643 41.926 58.364 1.00 54.79 O HETATM 921 O HOH 13 10.933 34.717 63.829 1.00 49.11 O HETATM 922 O HOH 14 10.420 26.288 56.844 1.00 57.00 O HETATM 923 O HOH 15 -4.965 33.116 48.024 1.00 52.66 O HETATM 924 O HOH 16 1.418 30.141 47.486 1.00 60.88 O HETATM 925 O HOH 17 -13.006 25.593 57.778 1.00 54.53 O HETATM 926 O HOH 18 -7.530 22.040 54.815 1.00 83.27 O HETATM 927 O HOH 19 -2.911 42.603 58.258 1.00 47.28 O HETATM 928 O HOH 20 2.413 47.325 63.698 1.00 58.44 O HETATM 929 O HOH 21 -5.244 41.074 64.300 1.00 35.90 O HETATM 930 O HOH 22 -6.250 27.296 63.976 1.00 41.53 O HETATM 931 O HOH 23 -1.444 30.580 47.333 1.00 52.53 O HETATM 932 O HOH 24 17.738 32.546 62.446 1.00 49.96 O HETATM 933 O HOH 25 1.223 43.408 51.689 1.00 48.61 O HETATM 934 O HOH 26 0.416 44.574 53.716 1.00 52.12 O HETATM 935 O HOH 27 16.604 29.577 57.668 1.00 51.50 O HETATM 936 O HOH 28 -4.878 34.286 44.962 1.00 56.70 O HETATM 937 O HOH 29 11.088 23.039 53.597 1.00 50.22 O HETATM 938 O HOH 30 12.880 21.322 66.511 1.00 48.22 O HETATM 939 O HOH 31 -9.272 26.642 55.626 1.00 48.82 O HETATM 940 O HOH 32 -8.772 30.623 52.997 1.00 56.14 O HETATM 941 O HOH 33 -9.650 23.703 57.007 1.00 76.97 O HETATM 942 O HOH 34 17.386 33.253 59.863 1.00 41.39 O HETATM 943 O HOH 35 9.521 35.677 66.501 1.00 48.42 O HETATM 944 O HOH 36 -7.366 37.469 50.427 1.00 46.88 O HETATM 945 O HOH 37 -6.207 44.974 60.316 1.00 50.62 O HETATM 946 O HOH 38 -12.323 31.398 56.514 1.00 58.46 O HETATM 947 O HOH 39 12.163 23.678 68.831 1.00 55.42 O HETATM 948 O HOH 40 -12.393 23.085 56.018 1.00 71.24 O HETATM 949 O HOH 41 0.052 17.012 63.741 1.00 60.07 O HETATM 950 O HOH 42 -7.391 22.603 63.436 1.00 63.95 O HETATM 951 O HOH 43 -6.851 21.738 57.811 1.00 59.36 O HETATM 952 O HOH 44 6.697 14.142 61.588 1.00 60.21 O HETATM 953 O HOH 45 1.472 18.596 65.483 1.00 53.15 O HETATM 954 N THR A 46 1.983 10.698 61.714 1.00 0.24 N HETATM 955 CA THR A 46 2.922 10.864 60.610 1.00 0.09 C HETATM 956 C THR A 46 3.229 12.349 60.328 1.00 0.23 C HETATM 957 O THR A 46 4.015 12.971 61.052 1.00 -0.39 O HETATM 958 N THR A 46 2.605 12.910 59.290 1.00 -0.26 N HETATM 959 CA THR A 46 2.928 14.253 58.815 1.00 0.13 C HETATM 960 C THR A 46 2.288 15.322 59.696 1.00 0.20 C HETATM 961 O THR A 46 1.132 15.196 60.110 1.00 -0.39 O HETATM 962 N THR A 46 3.045 16.389 59.959 1.00 -0.26 N HETATM 963 CA THR A 46 2.693 17.338 61.009 1.00 0.13 C HETATM 964 C THR A 46 1.715 18.404 60.528 1.00 0.20 C HETATM 965 O THR A 46 1.852 18.962 59.438 1.00 -0.39 O HETATM 966 N THR A 46 0.712 18.675 61.354 1.00 -0.26 N HETATM 967 CA THR A 46 -0.137 19.848 61.209 1.00 0.13 C HETATM 968 C THR A 46 -0.315 20.400 62.611 1.00 0.20 C HETATM 969 O THR A 46 -0.627 19.646 63.535 1.00 -0.39 O HETATM 970 N THR A 46 -0.039 21.684 62.795 1.00 -0.26 N HETATM 971 CA THR A 46 -0.014 22.274 64.125 1.00 0.16 C HETATM 972 C THR A 46 -0.971 23.453 64.140 1.00 0.21 C HETATM 973 O THR A 46 -0.954 24.284 63.223 1.00 -0.39 O HETATM 974 N THR A 46 -1.825 23.497 65.159 1.00 -0.26 N HETATM 975 CA THR A 46 -2.760 24.593 65.357 1.00 0.13 C HETATM 976 C THR A 46 -2.085 25.689 66.147 1.00 0.20 C HETATM 977 O THR A 46 -1.535 25.431 67.220 1.00 -0.39 O HETATM 978 N THR A 46 -2.173 26.913 65.654 1.00 -0.27 N HETATM 979 CA THR A 46 -1.758 28.027 66.497 1.00 0.09 C HETATM 980 C THR A 46 -2.579 29.300 66.268 1.00 0.06 C HETATM 981 O THR A 46 -3.652 29.275 65.655 1.00 -0.57 O HETATM 982 OXT THR A 46 -2.194 30.378 66.726 1.00 -0.57 O HETATM 983 CB THR A 46 -0.270 28.289 66.294 1.00 -0.02 C HETATM 984 CG THR A 46 0.097 28.480 64.835 1.00 -0.04 C HETATM 985 CD1 THR A 46 0.200 29.944 64.607 1.00 -0.06 C HETATM 986 H62 THR A 46 0.466 30.134 63.557 1.00 0.02 H HETATM 987 H63 THR A 46 0.977 30.364 65.263 1.00 0.02 H HETATM 988 H64 THR A 46 -0.766 30.419 64.832 1.00 0.02 H HETATM 989 CD2 THR A 46 1.395 27.778 64.506 1.00 -0.06 C HETATM 990 H65 THR A 46 1.284 26.698 64.686 1.00 0.02 H HETATM 991 H66 THR A 46 2.199 28.175 65.144 1.00 0.02 H HETATM 992 H67 THR A 46 1.647 27.950 63.449 1.00 0.02 H HETATM 993 H61 THR A 46 -0.698 28.065 64.198 1.00 0.03 H HETATM 994 H59 THR A 46 0.295 27.432 66.690 1.00 0.03 H HETATM 995 H60 THR A 46 0.006 29.198 66.848 1.00 0.03 H HETATM 996 H58 THR A 46 -1.910 27.725 67.544 1.00 0.07 H HETATM 997 H57 THR A 46 -2.515 27.070 64.728 1.00 0.19 H HETATM 998 CB THR A 46 -4.011 24.150 66.125 1.00 0.00 C HETATM 999 CG THR A 46 -5.023 23.378 65.343 1.00 0.04 C HETATM 1000 CD THR A 46 -6.062 22.730 66.238 1.00 0.17 C HETATM 1001 OE1 THR A 46 -6.578 21.664 65.916 1.00 -0.40 O HETATM 1002 NE2 THR A 46 -6.354 23.360 67.378 1.00 -0.30 N HETATM 1003 H55 THR A 46 -7.032 22.974 68.003 1.00 0.18 H HETATM 1004 H56 THR A 46 -5.894 24.218 67.607 1.00 0.18 H HETATM 1005 H53 THR A 46 -4.506 22.592 64.773 1.00 0.05 H HETATM 1006 H54 THR A 46 -5.531 24.062 64.647 1.00 0.05 H HETATM 1007 H51 THR A 46 -4.504 25.053 66.514 1.00 0.03 H HETATM 1008 H52 THR A 46 -3.684 23.520 66.966 1.00 0.03 H HETATM 1009 H50 THR A 46 -3.063 24.982 64.374 1.00 0.08 H HETATM 1010 H49 THR A 46 -1.824 22.744 65.817 1.00 0.19 H HETATM 1011 CB THR A 46 1.409 22.713 64.538 1.00 0.09 C HETATM 1012 OG1 THR A 46 2.214 21.559 64.837 1.00 -0.39 O HETATM 1013 H45 THR A 46 2.269 21.005 64.067 1.00 0.21 H HETATM 1014 CG2 THR A 46 1.381 23.599 65.780 1.00 -0.03 C HETATM 1015 H46 THR A 46 2.408 23.892 66.045 1.00 0.03 H HETATM 1016 H47 THR A 46 0.931 23.044 66.616 1.00 0.03 H HETATM 1017 H48 THR A 46 0.784 24.500 65.574 1.00 0.03 H HETATM 1018 H44 THR A 46 1.863 23.271 63.706 1.00 0.06 H HETATM 1019 H43 THR A 46 -0.364 21.523 64.849 1.00 0.08 H HETATM 1020 H42 THR A 46 0.157 22.260 62.001 1.00 0.19 H HETATM 1021 CB THR A 46 -1.477 19.497 60.561 1.00 -0.00 C HETATM 1022 CG THR A 46 -2.219 20.694 59.981 1.00 0.00 C HETATM 1023 CD THR A 46 -3.652 20.375 59.551 1.00 0.04 C HETATM 1024 OE1 THR A 46 -4.077 19.200 59.671 1.00 -0.57 O HETATM 1025 OE2 THR A 46 -4.354 21.311 59.098 1.00 -0.57 O HETATM 1026 H40 THR A 46 -1.664 21.055 59.102 1.00 0.04 H HETATM 1027 H41 THR A 46 -2.253 21.486 60.744 1.00 0.04 H HETATM 1028 H38 THR A 46 -2.118 19.030 61.323 1.00 0.03 H HETATM 1029 H39 THR A 46 -1.290 18.779 59.748 1.00 0.03 H HETATM 1030 H37 THR A 46 0.368 20.595 60.580 1.00 0.08 H HETATM 1031 H36 THR A 46 0.532 18.045 62.109 1.00 0.19 H HETATM 1032 CB THR A 46 3.945 18.014 61.561 1.00 -0.01 C HETATM 1033 CG THR A 46 4.934 17.073 62.193 1.00 -0.02 C HETATM 1034 CD THR A 46 4.532 16.659 63.596 1.00 0.06 C HETATM 1035 NE THR A 46 4.602 17.755 64.551 1.00 -0.27 N HETATM 1036 CZ THR A 46 5.725 18.234 65.073 1.00 0.29 C HETATM 1037 NH1 THR A 46 6.910 17.729 64.727 1.00 -0.28 N HETATM 1038 H32 THR A 46 7.773 18.111 65.140 1.00 0.26 H HETATM 1039 H33 THR A 46 6.962 16.957 64.047 1.00 0.26 H HETATM 1040 NH2 THR A 46 5.660 19.233 65.940 1.00 -0.28 N HETATM 1041 H34 THR A 46 4.745 19.624 66.208 1.00 0.26 H HETATM 1042 H35 THR A 46 6.524 19.619 66.346 1.00 0.26 H HETATM 1043 H31 THR A 46 3.716 18.191 64.843 1.00 0.26 H HETATM 1044 H29 THR A 46 5.206 15.857 63.932 1.00 0.07 H HETATM 1045 H30 THR A 46 3.499 16.283 63.569 1.00 0.07 H HETATM 1046 H27 THR A 46 5.914 17.571 62.240 1.00 0.03 H HETATM 1047 H28 THR A 46 5.011 16.171 61.568 1.00 0.03 H HETATM 1048 H25 THR A 46 3.634 18.746 62.321 1.00 0.03 H HETATM 1049 H26 THR A 46 4.447 18.535 60.733 1.00 0.03 H HETATM 1050 H24 THR A 46 2.212 16.776 61.824 1.00 0.08 H HETATM 1051 H23 THR A 46 3.875 16.542 59.422 1.00 0.19 H HETATM 1052 CB THR A 46 2.477 14.413 57.363 1.00 -0.01 C HETATM 1053 CG THR A 46 3.517 13.930 56.356 1.00 -0.02 C HETATM 1054 CD THR A 46 4.785 14.741 56.511 1.00 0.06 C HETATM 1055 NE THR A 46 6.026 14.036 56.161 1.00 -0.27 N HETATM 1056 CZ THR A 46 6.939 13.641 57.048 1.00 0.29 C HETATM 1057 NH1 THR A 46 6.747 13.871 58.345 1.00 -0.28 N HETATM 1058 H19 THR A 46 7.452 13.566 59.032 1.00 0.26 H HETATM 1059 H20 THR A 46 5.894 14.354 58.662 1.00 0.26 H HETATM 1060 NH2 THR A 46 8.047 13.032 56.639 1.00 -0.28 N HETATM 1061 H21 THR A 46 8.196 12.854 55.636 1.00 0.26 H HETATM 1062 H22 THR A 46 8.757 12.738 57.325 1.00 0.26 H HETATM 1063 H18 THR A 46 6.202 13.834 55.166 1.00 0.26 H HETATM 1064 H16 THR A 46 4.859 15.059 57.561 1.00 0.07 H HETATM 1065 H17 THR A 46 4.703 15.627 55.864 1.00 0.07 H HETATM 1066 H14 THR A 46 3.125 14.054 55.336 1.00 0.03 H HETATM 1067 H15 THR A 46 3.737 12.868 56.537 1.00 0.03 H HETATM 1068 H12 THR A 46 2.275 15.478 57.174 1.00 0.03 H HETATM 1069 H13 THR A 46 1.553 13.834 57.218 1.00 0.03 H HETATM 1070 H11 THR A 46 4.020 14.382 58.857 1.00 0.08 H HETATM 1071 H10 THR A 46 1.890 12.392 58.820 1.00 0.19 H HETATM 1072 CB THR A 46 2.396 10.158 59.319 1.00 0.11 C HETATM 1073 OG1 THR A 46 3.137 10.601 58.173 1.00 -0.38 O HETATM 1074 H6 THR A 46 2.807 10.165 57.396 1.00 0.21 H HETATM 1075 CG2 THR A 46 0.894 10.397 59.112 1.00 -0.03 C HETATM 1076 H7 THR A 46 0.564 9.885 58.196 1.00 0.03 H HETATM 1077 H8 THR A 46 0.704 11.476 59.018 1.00 0.03 H HETATM 1078 H9 THR A 46 0.337 10.001 59.974 1.00 0.03 H HETATM 1079 H5 THR A 46 2.555 9.076 59.435 1.00 0.07 H HETATM 1080 H4 THR A 46 3.865 10.378 60.900 1.00 0.11 H HETATM 1081 H1 THR A 46 2.343 11.161 62.534 1.00 0.20 H HETATM 1082 H2 THR A 46 1.863 9.716 61.908 1.00 0.20 H HETATM 1083 H3 THR A 46 1.094 11.102 61.463 1.00 0.20 H CONECT 1 2 9 10 11 CONECT 9 1 CONECT 10 1 CONECT 11 1 CONECT 954 955 1081 1082 1083 CONECT 955 954 956 1072 1080 CONECT 956 955 957 958 CONECT 957 956 CONECT 958 956 959 1071 CONECT 959 958 960 1052 1070 CONECT 960 959 961 962 CONECT 961 960 CONECT 962 960 963 1051 CONECT 963 962 964 1032 1050 CONECT 964 963 965 966 CONECT 965 964 CONECT 966 964 967 1031 CONECT 967 966 968 1021 1030 CONECT 968 967 969 970 CONECT 969 968 CONECT 970 968 971 1020 CONECT 971 970 972 1011 1019 CONECT 972 971 973 974 CONECT 973 972 CONECT 974 972 975 1010 CONECT 975 974 976 998 1009 CONECT 976 975 977 978 CONECT 977 976 CONECT 978 976 979 997 CONECT 979 978 980 983 996 CONECT 980 979 981 982 CONECT 981 980 CONECT 982 980 CONECT 983 979 984 994 995 CONECT 984 983 985 989 993 CONECT 985 984 986 987 988 CONECT 986 985 CONECT 987 985 CONECT 988 985 CONECT 989 984 990 991 992 CONECT 990 989 CONECT 991 989 CONECT 992 989 CONECT 993 984 CONECT 994 983 CONECT 995 983 CONECT 996 979 CONECT 997 978 CONECT 998 975 999 1007 1008 CONECT 999 998 1000 1005 1006 CONECT 1000 999 1001 1002 CONECT 1001 1000 CONECT 1002 1000 1003 1004 CONECT 1003 1002 CONECT 1004 1002 CONECT 1005 999 CONECT 1006 999 CONECT 1007 998 CONECT 1008 998 CONECT 1009 975 CONECT 1010 974 CONECT 1011 971 1012 1014 1018 CONECT 1012 1011 1013 CONECT 1013 1012 CONECT 1014 1011 1015 1016 1017 CONECT 1015 1014 CONECT 1016 1014 CONECT 1017 1014 CONECT 1018 1011 CONECT 1019 971 CONECT 1020 970 CONECT 1021 967 1022 1028 1029 CONECT 1022 1021 1023 1026 1027 CONECT 1023 1022 1024 1025 CONECT 1024 1023 CONECT 1025 1023 CONECT 1026 1022 CONECT 1027 1022 CONECT 1028 1021 CONECT 1029 1021 CONECT 1030 967 CONECT 1031 966 CONECT 1032 963 1033 1048 1049 CONECT 1033 1032 1034 1046 1047 CONECT 1034 1033 1035 1044 1045 CONECT 1035 1034 1036 1043 CONECT 1036 1035 1037 1040 CONECT 1037 1036 1038 1039 CONECT 1038 1037 CONECT 1039 1037 CONECT 1040 1036 1041 1042 CONECT 1041 1040 CONECT 1042 1040 CONECT 1043 1035 CONECT 1044 1034 CONECT 1045 1034 CONECT 1046 1033 CONECT 1047 1033 CONECT 1048 1032 CONECT 1049 1032 CONECT 1050 963 CONECT 1051 962 CONECT 1052 959 1053 1068 1069 CONECT 1053 1052 1054 1066 1067 CONECT 1054 1053 1055 1064 1065 CONECT 1055 1054 1056 1063 CONECT 1056 1055 1057 1060 CONECT 1057 1056 1058 1059 CONECT 1058 1057 CONECT 1059 1057 CONECT 1060 1056 1061 1062 CONECT 1061 1060 CONECT 1062 1060 CONECT 1063 1055 CONECT 1064 1054 CONECT 1065 1054 CONECT 1066 1053 CONECT 1067 1053 CONECT 1068 1052 CONECT 1069 1052 CONECT 1070 959 CONECT 1071 958 CONECT 1072 955 1073 1075 1079 CONECT 1073 1072 1074 CONECT 1074 1073 CONECT 1075 1072 1076 1077 1078 CONECT 1076 1075 CONECT 1077 1075 CONECT 1078 1075 CONECT 1079 1072 CONECT 1080 955 CONECT 1081 954 CONECT 1082 954 CONECT 1083 954 MASTER 0 0 0 0 0 0 0 0 1082 1 134 8 END
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RCSB PDB
PDBbind
11-mer
1ff1
RCSB PDB
PDBbind
11-mer
1h25
RCSB PDB
PDBbind
11-mer
1h26
RCSB PDB
PDBbind
11-mer
1h27
RCSB PDB
PDBbind
11-mer
1h28
RCSB PDB
PDBbind
11-mer
1h3h
RCSB PDB
PDBbind
11-mer
1h6e
RCSB PDB
PDBbind
11-mer
1iq1
RCSB PDB
PDBbind
11-mer
1irs
RCSB PDB
PDBbind
11-mer
1jm4
RCSB PDB
PDBbind
11-mer
1l2z
RCSB PDB
PDBbind
11-mer
1lcj
RCSB PDB
PDBbind
11-mer
1mik
RCSB PDB
PDBbind
11-mer
1om2
RCSB PDB
PDBbind
11-mer
1ox9
RCSB PDB
PDBbind
11-mer
1qng
RCSB PDB
PDBbind
11-mer
1qnh
RCSB PDB
PDBbind
11-mer
1s9v
RCSB PDB
PDBbind
11-mer
1sps
RCSB PDB
PDBbind
11-mer
1ths
RCSB PDB
PDBbind
11-mer
1uj0
RCSB PDB
PDBbind
11-mer
1ukh
RCSB PDB
PDBbind
11-mer
1xn2
RCSB PDB
PDBbind
11-mer
1zh7
RCSB PDB
PDBbind
11-mer
1zub
RCSB PDB
PDBbind
11-mer
2aof
RCSB PDB
PDBbind
11-mer
2aoi
RCSB PDB
PDBbind
11-mer
2bj4
RCSB PDB
PDBbind
11-mer
2bz8
RCSB PDB
PDBbind
11-mer
2cia
RCSB PDB
PDBbind
11-mer
2cv3
RCSB PDB
PDBbind
11-mer
2eh8
RCSB PDB
PDBbind
11-mer
2ez5
RCSB PDB
PDBbind
11-mer
2h2g
RCSB PDB
PDBbind
11-mer
2h2h
RCSB PDB
PDBbind
11-mer
2h9m
RCSB PDB
PDBbind
11-mer
2h9n
RCSB PDB
PDBbind
11-mer
2h9p
RCSB PDB
PDBbind
11-mer
2hdx
RCSB PDB
PDBbind
11-mer
2hmh
RCSB PDB
PDBbind
11-mer
2jdl
RCSB PDB
PDBbind
11-mer
2jkr
RCSB PDB
PDBbind
11-mer
2jkt
RCSB PDB
PDBbind
11-mer
2kpl
RCSB PDB
PDBbind
11-mer
2ks9
RCSB PDB
PDBbind
11-mer
2ksa
RCSB PDB
PDBbind
11-mer
2ksb
RCSB PDB
PDBbind
11-mer
2l3r
RCSB PDB
PDBbind
11-mer
2m0o
RCSB PDB
PDBbind
11-mer
2m3m
RCSB PDB
PDBbind
11-mer
2m3o
RCSB PDB
PDBbind
11-mer
2o9k
RCSB PDB
PDBbind
11-mer
2or9
RCSB PDB
PDBbind
11-mer
2qhr
RCSB PDB
PDBbind
11-mer
2r02
RCSB PDB
PDBbind
11-mer
2r05
RCSB PDB
PDBbind
11-mer
2w9r
RCSB PDB
PDBbind
11-mer
2wfj
RCSB PDB
PDBbind
11-mer
2x2c
RCSB PDB
PDBbind
11-mer
2z6w
RCSB PDB
PDBbind
11-mer
3asl
RCSB PDB
PDBbind
11-mer
3ax5
RCSB PDB
PDBbind
11-mer
3dpo
RCSB PDB
PDBbind
11-mer
3e8u
RCSB PDB
PDBbind
11-mer
3eov
RCSB PDB
PDBbind
11-mer
3eyf
RCSB PDB
PDBbind
11-mer
3gxz
RCSB PDB
PDBbind
11-mer
3i90
RCSB PDB
PDBbind
11-mer
3iiw
RCSB PDB
PDBbind
11-mer
3iiy
RCSB PDB
PDBbind
11-mer
3ij0
RCSB PDB
PDBbind
11-mer
3ij1
RCSB PDB
PDBbind
11-mer
3lgl
RCSB PDB
PDBbind
11-mer
3ll8
RCSB PDB
PDBbind
11-mer
3m53
RCSB PDB
PDBbind
11-mer
3m54
RCSB PDB
PDBbind
11-mer
3m55
RCSB PDB
PDBbind
11-mer
3m56
RCSB PDB
PDBbind
11-mer
3m57
RCSB PDB
PDBbind
11-mer
3m58
RCSB PDB
PDBbind
11-mer
3m59
RCSB PDB
PDBbind
11-mer
3m5a
RCSB PDB
PDBbind
11-mer
3me9
RCSB PDB
PDBbind
11-mer
3mea
RCSB PDB
PDBbind
11-mer
3met
RCSB PDB
PDBbind
11-mer
3oap
RCSB PDB
PDBbind
11-mer
3odi
RCSB PDB
PDBbind
11-mer
3odl
RCSB PDB
PDBbind
11-mer
3p4f
RCSB PDB
PDBbind
11-mer
3p9h
RCSB PDB
PDBbind
11-mer
3pqz
RCSB PDB
PDBbind
11-mer
3qzv
RCSB PDB
PDBbind
11-mer
3rbq
RCSB PDB
PDBbind
11-mer
3rl7
RCSB PDB
PDBbind
11-mer
3rl8
RCSB PDB
PDBbind
11-mer
3rwd
RCSB PDB
PDBbind
11-mer
3tg5
RCSB PDB
PDBbind
11-mer
3u0t
RCSB PDB
PDBbind
11-mer
3uvk
RCSB PDB
PDBbind
11-mer
3uvl
RCSB PDB
PDBbind
11-mer
3uvn
RCSB PDB
PDBbind
11-mer
3uvo
RCSB PDB
PDBbind
11-mer
3uvx
RCSB PDB
PDBbind
11-mer
3uw9
RCSB PDB
PDBbind
11-mer
3v2x
RCSB PDB
PDBbind
11-mer
3va4
RCSB PDB
PDBbind
11-mer
3zke
RCSB PDB
PDBbind
11-mer
3zkf
RCSB PDB
PDBbind
11-mer
4aa2
RCSB PDB
PDBbind
11-mer
4b8o
RCSB PDB
PDBbind
11-mer
4bd3
RCSB PDB
PDBbind
11-mer
4ds1
RCSB PDB
PDBbind
11-mer
4e9c
RCSB PDB
PDBbind
11-mer
4fgy
RCSB PDB
PDBbind
11-mer
4g69
RCSB PDB
PDBbind
11-mer
4ht6
RCSB PDB
PDBbind
11-mer
4htp
RCSB PDB
PDBbind
11-mer
4hyb
RCSB PDB
PDBbind
11-mer
4j7i
RCSB PDB
PDBbind
11-mer
4j8g
RCSB PDB
PDBbind
11-mer
4jjm
RCSB PDB
PDBbind
11-mer
4ln2
RCSB PDB
PDBbind
11-mer
4n7g
RCSB PDB
PDBbind
11-mer
4n7y
RCSB PDB
PDBbind
11-mer
4o3t
RCSB PDB
PDBbind
11-mer
4o62
RCSB PDB
PDBbind
11-mer
4pl6
RCSB PDB
PDBbind
11-mer
4pli
RCSB PDB
PDBbind
11-mer
4pr5
RCSB PDB
PDBbind
11-mer
4pra
RCSB PDB
PDBbind
11-mer
4prb
RCSB PDB
PDBbind
11-mer
4prd
RCSB PDB
PDBbind
11-mer
4pre
RCSB PDB
PDBbind
11-mer
4prh
RCSB PDB
PDBbind
11-mer
4pri
RCSB PDB
PDBbind
11-mer
4prn
RCSB PDB
PDBbind
11-mer
4prp
RCSB PDB
PDBbind
11-mer
4pxf
RCSB PDB
PDBbind
11-mer
4qc1
RCSB PDB
PDBbind
11-mer
4qyo
RCSB PDB
PDBbind
11-mer
4tk1
RCSB PDB
PDBbind
11-mer
4tk2
RCSB PDB
PDBbind
11-mer
4tk3
RCSB PDB
PDBbind
11-mer
4tk4
RCSB PDB
PDBbind
11-mer
4tmp
RCSB PDB
PDBbind
11-mer
4u68
RCSB PDB
PDBbind
11-mer
4u91
RCSB PDB
PDBbind
11-mer
4w5a
RCSB PDB
PDBbind
11-mer
4wph
RCSB PDB
PDBbind
11-mer
4x6s
RCSB PDB
PDBbind
11-mer
4xc2
RCSB PDB
PDBbind
11-mer
4yje
RCSB PDB
PDBbind
11-mer
4yk6
RCSB PDB
PDBbind
11-mer
4yv9
RCSB PDB
PDBbind
11-mer
4yy6
RCSB PDB
PDBbind
11-mer
4yyi
RCSB PDB
PDBbind
11-mer
4yym
RCSB PDB
PDBbind
11-mer
4yyn
RCSB PDB
PDBbind
11-mer
5a0e
RCSB PDB
PDBbind
11-mer
5agu
RCSB PDB
PDBbind
11-mer
5agv
RCSB PDB
PDBbind
11-mer
5ah2
RCSB PDB
PDBbind
11-mer
5awt
RCSB PDB
PDBbind
11-mer
5awu
RCSB PDB
PDBbind
11-mer
5b6c
RCSB PDB
PDBbind
11-mer
5c6v
RCSB PDB
PDBbind
11-mer
5c7e
RCSB PDB
PDBbind
11-mer
5c7f
RCSB PDB
PDBbind
11-mer
5csz
RCSB PDB
PDBbind
11-mer
5dah
RCSB PDB
PDBbind
11-mer
5ewz
RCSB PDB
PDBbind
11-mer
5ez0
RCSB PDB
PDBbind
11-mer
5hpm
RCSB PDB
PDBbind
11-mer
5ick
RCSB PDB
PDBbind
11-mer
5id0
RCSB PDB
PDBbind
11-mer
5igq
RCSB PDB
PDBbind
11-mer
5jin
RCSB PDB
PDBbind
11-mer
5jiy
RCSB PDB
PDBbind
11-mer
5jm4
RCSB PDB
PDBbind
11-mer
5kez
RCSB PDB
PDBbind
11-mer
5l3f
RCSB PDB
PDBbind
11-mer
5l3g
RCSB PDB
PDBbind
11-mer
5lgq
RCSB PDB
PDBbind
11-mer
5mlw
RCSB PDB
PDBbind
11-mer
5nne
RCSB PDB
PDBbind
11-mer
5svx
RCSB PDB
PDBbind
11-mer
5svy
RCSB PDB
PDBbind
11-mer
5tdr
RCSB PDB
PDBbind
11-mer
5tdw
RCSB PDB
PDBbind
11-mer
5tq1
RCSB PDB
PDBbind
11-mer
5tqs
RCSB PDB
PDBbind
11-mer
5vlk
RCSB PDB
PDBbind
11-mer
5xhz
RCSB PDB
PDBbind
11-mer
5ygd
RCSB PDB
PDBbind
11-mer
6au5
RCSB PDB
PDBbind
11-mer
6axj
RCSB PDB
PDBbind
11-mer
6axp
RCSB PDB
PDBbind
11-mer
6ayn
RCSB PDB
PDBbind
11-mer
6azk
RCSB PDB
PDBbind
11-mer
6azl
RCSB PDB
PDBbind
11-mer
6ct7
RCSB PDB
PDBbind
11-mer
6g0q
RCSB PDB
PDBbind
11-mer
6qzr
RCSB PDB
PDBbind
11-mer
6qtw
RCSB PDB
PDBbind
11-mer
6qs1
RCSB PDB
PDBbind
11-mer
6om2
RCSB PDB
PDBbind
11-mer
6i5n
RCSB PDB
PDBbind
11-mer
6i5j
RCSB PDB
PDBbind
11-mer
6i4x
RCSB PDB
PDBbind
11-mer
6gy5
RCSB PDB
PDBbind
11-mer
6g8q
RCSB PDB
PDBbind
11-mer
6g8p
RCSB PDB
PDBbind
11-mer
6g8l
RCSB PDB
PDBbind
11-mer
6g8k
RCSB PDB
PDBbind
11-mer
6g8j
RCSB PDB
PDBbind
11-mer
6g8i
RCSB PDB
PDBbind
11-mer
6g6x
RCSB PDB
PDBbind
11-mer
Entry Information
PDB ID
6hks
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
PTPN3-PDZ
Ligand Name
11-mer
EC.Number
E.C.-.-.-.-
Resolution
2.19(Å)
Affinity (Kd/Ki/IC50)
Kd=53uM
Release Year
2019
Protein/NA Sequence
Check fasta file
Primary Reference
(2019) Sci Rep Vol. 9: pp. 7438-7438
Ligand Properties
Formula
C
3
6
H
6
9
N
1
4
O
1
3
Molecular Weight
906.019
Exact Mass
905.517
No. of atoms
132
No. of bonds
131
Polar Surface Area
492.41
LOGP Value
-1.97 (
Computed with XLOGP3
)
-5.36 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 10
No. of Hydrogen Bond Acceptors: 13
No. of Rotatable Bonds: 37
No. of Nitrogen and Oxygen Atoms: 27
No. of Rings: 0
Canonical SMILES
CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])CCC[NH+]=C(N)N)CCC[NH+]=C(N)N)CCC(=O)O)CCC(=O)N)C
InChI String
InChI=1S/C36H66N14O13/c1-16(2)15-23(34(62)63)49-30(58)21(9-11-24(37)53)48-33(61)27(18(4)52)50-31(59)22(10-12-25(54)55)46-28(56)19(7-5-13-43-35(39)40)45-29(57)20(8-6-14-44-36(41)42)47-32(60)26(38)17(3)51/h16-23,26-27,51-52H,5-15,38H2,1-4H3,(H2,37,53)(H,45,57)(H,46,56)(H,47,60)(H,48,61)(H,49,58)(H,50,59)(H,54,55)(H,62,63)(H4,39,40,43)(H4,41,42,44)/p+3/t17-,18-,19+,20+,21+,22+,23+,26+,27+/m1/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):
P26045
P03126
Entrez Gene ID
NCBI Entrez Gene ID:
5774
1489078
ASD
Information of known allosteric effects of PDB entries
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