Browse entries in the PDBbind-CN Database
HEADER 5LAY_COMPLEX COMPND 5LAY_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 95 SER GLN ILE PRO ALA SER GLU GLN GLU THR LEU VAL ARG SEQRES 2 A 95 PRO LYS PRO LEU LEU LEU LYS LEU LEU LYS SER VAL GLY SEQRES 3 A 95 ALA GLN LYS ASP THR TYR THR MET LYS GLU VAL LEU PHE SEQRES 4 A 95 TYR LEU GLY GLN TYR ILE MET THR LYS ARG LEU TYR ASP SEQRES 5 A 95 GLU LYS GLN GLN HIS ILE VAL TYR CYS SER ASN ASP LEU SEQRES 6 A 95 LEU GLY ASP LEU PHE GLY VAL PRO SER PHE SER VAL LYS SEQRES 7 A 95 GLU HIS ARG LYS ILE TYR THR MET ILE TYR ARG ASN LEU SEQRES 8 A 95 VAL VAL VAL ASN HET UNN A 122 63 ATOM 1 N SER A 17 -9.892 -25.551 13.704 1.00 28.24 N ATOM 2 CA SER A 17 -9.486 -26.317 12.490 1.00 27.82 C ATOM 3 C SER A 17 -9.820 -25.516 11.227 1.00 27.36 C ATOM 4 O SER A 17 -10.988 -25.199 10.983 1.00 27.97 O ATOM 5 CB SER A 17 -10.195 -27.674 12.462 1.00 27.71 C ATOM 6 OG SER A 17 -9.744 -28.472 11.380 1.00 28.27 O ATOM 7 HG SER A 17 -10.220 -29.340 11.390 1.00 0.00 H ATOM 8 HN3 SER A 17 -10.916 -25.372 13.673 1.00 0.00 H ATOM 9 HN2 SER A 17 -9.381 -24.645 13.728 1.00 0.00 H ATOM 10 HN1 SER A 17 -9.661 -26.103 14.554 1.00 0.00 H ATOM 11 N GLN A 18 -8.792 -25.189 10.441 1.00 25.47 N ATOM 12 CA GLN A 18 -8.944 -24.411 9.201 1.00 24.07 C ATOM 13 C GLN A 18 -9.152 -25.308 7.981 1.00 21.58 C ATOM 14 O GLN A 18 -9.948 -24.987 7.095 1.00 21.04 O ATOM 15 CB GLN A 18 -7.712 -23.533 8.969 1.00 25.18 C ATOM 16 CG GLN A 18 -7.426 -22.542 10.086 1.00 26.02 C ATOM 17 CD GLN A 18 -6.206 -21.680 9.807 1.00 26.27 C ATOM 18 OE1 GLN A 18 -6.056 -21.126 8.714 1.00 26.67 O ATOM 19 NE2 GLN A 18 -5.328 -21.561 10.796 1.00 26.55 N ATOM 20 HE22 GLN A 18 -5.495 -22.046 11.701 1.00 0.00 H ATOM 21 HE21 GLN A 18 -4.473 -20.983 10.666 1.00 0.00 H ATOM 22 H GLN A 18 -7.839 -25.499 10.718 1.00 0.00 H ATOM 23 N ILE A 19 -8.417 -26.419 7.942 1.00 19.47 N ATOM 24 CA ILE A 19 -8.462 -27.376 6.838 1.00 17.27 C ATOM 25 C ILE A 19 -9.275 -28.609 7.264 1.00 15.55 C ATOM 26 O ILE A 19 -8.949 -29.229 8.281 1.00 14.97 O ATOM 27 CB ILE A 19 -7.045 -27.832 6.436 1.00 16.99 C ATOM 28 CG1 ILE A 19 -6.118 -26.627 6.194 1.00 17.33 C ATOM 29 CG2 ILE A 19 -7.107 -28.707 5.193 1.00 17.20 C ATOM 30 CD1 ILE A 19 -6.510 -25.743 5.025 1.00 16.91 C ATOM 31 H ILE A 19 -7.778 -26.615 8.739 1.00 0.00 H ATOM 32 N PRO A 20 -10.341 -28.958 6.504 1.00 14.18 N ATOM 33 CA PRO A 20 -11.102 -30.191 6.745 1.00 13.44 C ATOM 34 C PRO A 20 -10.221 -31.448 6.749 1.00 12.95 C ATOM 35 O PRO A 20 -9.341 -31.578 5.896 1.00 12.96 O ATOM 36 CB PRO A 20 -12.077 -30.235 5.563 1.00 13.36 C ATOM 37 CG PRO A 20 -12.268 -28.823 5.171 1.00 13.42 C ATOM 38 CD PRO A 20 -10.978 -28.124 5.466 1.00 14.07 C ATOM 39 N ALA A 21 -10.454 -32.347 7.705 1.00 12.20 N ATOM 40 CA ALA A 21 -9.697 -33.609 7.807 1.00 11.25 C ATOM 41 C ALA A 21 -9.685 -34.397 6.491 1.00 10.75 C ATOM 42 O ALA A 21 -8.661 -34.960 6.116 1.00 10.13 O ATOM 43 CB ALA A 21 -10.239 -34.475 8.935 1.00 11.25 C ATOM 44 H ALA A 21 -11.197 -32.151 8.405 1.00 0.00 H ATOM 45 N SER A 22 -10.819 -34.417 5.791 1.00 10.66 N ATOM 46 CA SER A 22 -10.917 -35.026 4.453 1.00 10.48 C ATOM 47 C SER A 22 -9.899 -34.447 3.465 1.00 9.88 C ATOM 48 O SER A 22 -9.287 -35.186 2.696 1.00 9.97 O ATOM 49 CB SER A 22 -12.327 -34.840 3.889 1.00 10.75 C ATOM 50 OG SER A 22 -12.649 -33.464 3.787 1.00 11.22 O ATOM 51 HG SER A 22 -13.564 -33.367 3.421 1.00 0.00 H ATOM 52 H SER A 22 -11.669 -33.985 6.206 1.00 0.00 H ATOM 53 N GLU A 23 -9.732 -33.126 3.492 1.00 9.10 N ATOM 54 CA GLU A 23 -8.739 -32.450 2.652 1.00 8.42 C ATOM 55 C GLU A 23 -7.304 -32.775 3.083 1.00 7.76 C ATOM 56 O GLU A 23 -6.418 -32.862 2.237 1.00 7.53 O ATOM 57 CB GLU A 23 -8.966 -30.930 2.635 1.00 8.34 C ATOM 58 CG GLU A 23 -8.227 -30.217 1.507 1.00 8.45 C ATOM 59 CD GLU A 23 -8.526 -28.727 1.401 1.00 8.70 C ATOM 60 OE1 GLU A 23 -9.396 -28.216 2.140 1.00 9.19 O ATOM 61 OE2 GLU A 23 -7.880 -28.052 0.565 1.00 8.31 O ATOM 62 H GLU A 23 -10.325 -32.556 4.129 1.00 0.00 H ATOM 63 N GLN A 24 -7.082 -32.954 4.387 1.00 7.41 N ATOM 64 CA GLN A 24 -5.751 -33.308 4.914 1.00 7.23 C ATOM 65 C GLN A 24 -5.237 -34.649 4.389 1.00 6.89 C ATOM 66 O GLN A 24 -4.031 -34.821 4.204 1.00 6.95 O ATOM 67 CB GLN A 24 -5.745 -33.339 6.446 1.00 7.26 C ATOM 68 CG GLN A 24 -6.011 -31.995 7.104 1.00 7.50 C ATOM 69 CD GLN A 24 -5.955 -32.051 8.619 1.00 7.63 C ATOM 70 OE1 GLN A 24 -5.213 -32.847 9.203 1.00 7.84 O ATOM 71 NE2 GLN A 24 -6.740 -31.196 9.267 1.00 7.69 N ATOM 72 HE22 GLN A 24 -7.349 -30.543 8.734 1.00 0.00 H ATOM 73 HE21 GLN A 24 -6.745 -31.180 10.307 1.00 0.00 H ATOM 74 H GLN A 24 -7.873 -32.840 5.053 1.00 0.00 H ATOM 75 N GLU A 25 -6.161 -35.580 4.154 1.00 6.48 N ATOM 76 CA GLU A 25 -5.852 -36.918 3.655 1.00 6.03 C ATOM 77 C GLU A 25 -5.756 -37.019 2.124 1.00 5.83 C ATOM 78 O GLU A 25 -5.462 -38.097 1.602 1.00 6.17 O ATOM 79 CB GLU A 25 -6.913 -37.904 4.151 1.00 6.11 C ATOM 80 CG GLU A 25 -7.078 -37.974 5.668 1.00 6.19 C ATOM 81 CD GLU A 25 -5.866 -38.518 6.400 1.00 6.23 C ATOM 82 OE1 GLU A 25 -5.121 -39.339 5.823 1.00 6.18 O ATOM 83 OE2 GLU A 25 -5.670 -38.125 7.570 1.00 6.56 O ATOM 84 H GLU A 25 -7.157 -35.341 4.336 1.00 0.00 H ATOM 85 N THR A 26 -5.997 -35.920 1.408 1.00 5.56 N ATOM 86 CA THR A 26 -5.953 -35.909 -0.063 1.00 5.45 C ATOM 87 C THR A 26 -4.640 -36.478 -0.600 1.00 5.19 C ATOM 88 O THR A 26 -3.566 -35.995 -0.249 1.00 5.37 O ATOM 89 CB THR A 26 -6.111 -34.478 -0.624 1.00 5.52 C ATOM 90 OG1 THR A 26 -7.326 -33.898 -0.129 1.00 5.82 O ATOM 91 CG2 THR A 26 -6.139 -34.489 -2.149 1.00 5.36 C ATOM 92 HG1 THR A 26 -7.294 -33.862 0.860 1.00 0.00 H ATOM 93 H THR A 26 -6.225 -35.037 1.908 1.00 0.00 H ATOM 94 N LEU A 27 -4.739 -37.508 -1.439 1.00 4.78 N ATOM 95 CA LEU A 27 -3.563 -38.100 -2.076 1.00 4.54 C ATOM 96 C LEU A 27 -3.078 -37.209 -3.222 1.00 4.47 C ATOM 97 O LEU A 27 -3.870 -36.771 -4.057 1.00 4.64 O ATOM 98 CB LEU A 27 -3.852 -39.523 -2.564 1.00 4.36 C ATOM 99 CG LEU A 27 -3.933 -40.581 -1.456 1.00 4.18 C ATOM 100 CD1 LEU A 27 -4.501 -41.886 -1.998 1.00 4.16 C ATOM 101 CD2 LEU A 27 -2.574 -40.818 -0.813 1.00 3.74 C ATOM 102 H LEU A 27 -5.679 -37.902 -1.647 1.00 0.00 H ATOM 103 N VAL A 28 -1.775 -36.942 -3.244 1.00 4.43 N ATOM 104 CA VAL A 28 -1.185 -35.969 -4.165 1.00 4.59 C ATOM 105 C VAL A 28 0.138 -36.471 -4.750 1.00 4.74 C ATOM 106 O VAL A 28 0.848 -37.246 -4.093 1.00 4.69 O ATOM 107 CB VAL A 28 -0.934 -34.616 -3.452 1.00 4.42 C ATOM 108 CG1 VAL A 28 -2.245 -33.997 -3.007 1.00 4.31 C ATOM 109 CG2 VAL A 28 -0.001 -34.785 -2.259 1.00 4.14 C ATOM 110 H VAL A 28 -1.151 -37.444 -2.581 1.00 0.00 H ATOM 111 N ARG A 29 0.438 -36.038 -5.976 1.00 4.73 N ATOM 112 CA ARG A 29 1.718 -36.303 -6.640 1.00 4.89 C ATOM 113 C ARG A 29 2.477 -34.986 -6.803 1.00 5.29 C ATOM 114 O ARG A 29 2.128 -34.188 -7.681 1.00 5.67 O ATOM 115 CB ARG A 29 1.499 -36.931 -8.019 1.00 4.63 C ATOM 116 CG ARG A 29 1.329 -38.443 -8.003 1.00 4.41 C ATOM 117 CD ARG A 29 1.833 -39.067 -9.295 1.00 4.26 C ATOM 118 NE ARG A 29 1.807 -40.527 -9.253 1.00 4.18 N ATOM 119 CZ ARG A 29 2.647 -41.309 -9.923 1.00 4.00 C ATOM 120 NH1 ARG A 29 3.591 -40.772 -10.681 1.00 3.94 N ATOM 121 NH2 ARG A 29 2.551 -42.627 -9.826 1.00 3.93 N ATOM 122 HE ARG A 29 1.085 -40.984 -8.661 1.00 0.00 H ATOM 123 HH12 ARG A 29 4.248 -41.384 -11.205 1.00 0.00 H ATOM 124 HH11 ARG A 29 3.675 -39.738 -10.752 1.00 0.00 H ATOM 125 HH22 ARG A 29 3.210 -43.236 -10.352 1.00 0.00 H ATOM 126 HH21 ARG A 29 1.817 -43.052 -9.224 1.00 0.00 H ATOM 127 H ARG A 29 -0.276 -35.482 -6.489 1.00 0.00 H ATOM 128 N PRO A 30 3.502 -34.739 -5.957 1.00 5.47 N ATOM 129 CA PRO A 30 4.335 -33.511 -6.088 1.00 5.67 C ATOM 130 C PRO A 30 5.099 -33.360 -7.411 1.00 5.69 C ATOM 131 O PRO A 30 5.608 -34.343 -7.943 1.00 5.75 O ATOM 132 CB PRO A 30 5.339 -33.633 -4.934 1.00 5.75 C ATOM 133 CG PRO A 30 4.679 -34.506 -3.940 1.00 5.76 C ATOM 134 CD PRO A 30 3.873 -35.486 -4.732 1.00 5.58 C ATOM 135 N LYS A 31 5.158 -32.130 -7.919 1.00 5.91 N ATOM 136 CA LYS A 31 5.910 -31.806 -9.134 1.00 6.26 C ATOM 137 C LYS A 31 7.407 -31.822 -8.799 1.00 6.54 C ATOM 138 O LYS A 31 7.759 -31.767 -7.621 1.00 6.49 O ATOM 139 CB LYS A 31 5.472 -30.445 -9.691 1.00 6.15 C ATOM 140 CG LYS A 31 4.039 -30.418 -10.196 1.00 6.16 C ATOM 141 CD LYS A 31 3.705 -29.085 -10.851 1.00 6.38 C ATOM 142 CE LYS A 31 2.283 -29.049 -11.394 1.00 6.41 C ATOM 143 NZ LYS A 31 1.961 -27.736 -12.022 1.00 17.39 N ATOM 144 HZ1 LYS A 31 2.059 -26.981 -11.314 1.00 0.00 H ATOM 145 HZ2 LYS A 31 2.616 -27.560 -12.811 1.00 0.00 H ATOM 146 HZ3 LYS A 31 0.984 -27.754 -12.379 1.00 0.00 H ATOM 147 H LYS A 31 4.648 -31.366 -7.432 1.00 0.00 H ATOM 148 N PRO A 32 8.290 -31.916 -9.821 1.00 7.08 N ATOM 149 CA PRO A 32 9.721 -32.168 -9.578 1.00 7.52 C ATOM 150 C PRO A 32 10.433 -31.317 -8.515 1.00 8.00 C ATOM 151 O PRO A 32 11.208 -31.872 -7.737 1.00 8.32 O ATOM 152 CB PRO A 32 10.345 -31.941 -10.955 1.00 7.19 C ATOM 153 CG PRO A 32 9.287 -32.392 -11.891 1.00 7.01 C ATOM 154 CD PRO A 32 7.999 -31.924 -11.271 1.00 6.98 C ATOM 155 N LEU A 33 10.174 -30.010 -8.473 1.00 8.83 N ATOM 156 CA LEU A 33 10.861 -29.120 -7.513 1.00 9.67 C ATOM 157 C LEU A 33 10.466 -29.406 -6.059 1.00 9.93 C ATOM 158 O LEU A 33 11.335 -29.536 -5.199 1.00 10.04 O ATOM 159 CB LEU A 33 10.637 -27.636 -7.846 1.00 10.29 C ATOM 160 CG LEU A 33 11.457 -27.080 -9.021 1.00 10.84 C ATOM 161 CD1 LEU A 33 10.940 -25.712 -9.442 1.00 10.88 C ATOM 162 CD2 LEU A 33 12.941 -27.010 -8.683 1.00 10.52 C ATOM 163 H LEU A 33 9.474 -29.608 -9.129 1.00 0.00 H ATOM 164 N LEU A 34 9.162 -29.510 -5.797 1.00 10.18 N ATOM 165 CA LEU A 34 8.662 -29.962 -4.487 1.00 10.16 C ATOM 166 C LEU A 34 9.150 -31.378 -4.149 1.00 10.20 C ATOM 167 O LEU A 34 9.424 -31.681 -2.989 1.00 10.20 O ATOM 168 CB LEU A 34 7.126 -29.918 -4.424 1.00 9.84 C ATOM 169 CG LEU A 34 6.462 -30.442 -3.134 1.00 10.01 C ATOM 170 CD1 LEU A 34 7.024 -29.742 -1.901 1.00 10.18 C ATOM 171 CD2 LEU A 34 4.945 -30.307 -3.187 1.00 9.68 C ATOM 172 H LEU A 34 8.477 -29.264 -6.540 1.00 0.00 H ATOM 173 N LEU A 35 9.252 -32.233 -5.163 1.00 10.12 N ATOM 174 CA LEU A 35 9.739 -33.603 -4.975 1.00 10.06 C ATOM 175 C LEU A 35 11.229 -33.618 -4.604 1.00 9.56 C ATOM 176 O LEU A 35 11.667 -34.492 -3.862 1.00 9.55 O ATOM 177 CB LEU A 35 9.463 -34.461 -6.223 1.00 10.24 C ATOM 178 CG LEU A 35 9.286 -35.971 -6.024 1.00 10.37 C ATOM 179 CD1 LEU A 35 8.087 -36.281 -5.137 1.00 10.12 C ATOM 180 CD2 LEU A 35 9.139 -36.658 -7.377 1.00 10.21 C ATOM 181 H LEU A 35 8.978 -31.921 -6.117 1.00 0.00 H ATOM 182 N LYS A 36 11.991 -32.646 -5.110 1.00 9.57 N ATOM 183 CA LYS A 36 13.394 -32.460 -4.707 1.00 9.22 C ATOM 184 C LYS A 36 13.504 -31.986 -3.254 1.00 8.66 C ATOM 185 O LYS A 36 14.372 -32.451 -2.522 1.00 8.74 O ATOM 186 CB LYS A 36 14.117 -31.459 -5.620 1.00 9.31 C ATOM 187 CG LYS A 36 15.641 -31.518 -5.494 1.00 9.56 C ATOM 188 CD LYS A 36 16.314 -30.152 -5.539 1.00 9.77 C ATOM 189 CE LYS A 36 16.591 -29.690 -6.958 1.00 10.14 C ATOM 190 NZ LYS A 36 17.387 -28.430 -6.975 1.00 10.48 N ATOM 191 HZ1 LYS A 36 16.860 -27.682 -6.481 1.00 0.00 H ATOM 192 HZ2 LYS A 36 18.296 -28.589 -6.496 1.00 0.00 H ATOM 193 HZ3 LYS A 36 17.558 -28.143 -7.960 1.00 0.00 H ATOM 194 H LYS A 36 11.580 -31.999 -5.812 1.00 0.00 H ATOM 195 N LEU A 37 12.638 -31.053 -2.858 1.00 8.04 N ATOM 196 CA LEU A 37 12.591 -30.556 -1.477 1.00 7.79 C ATOM 197 C LEU A 37 12.314 -31.697 -0.497 1.00 7.77 C ATOM 198 O LEU A 37 13.009 -31.833 0.509 1.00 8.12 O ATOM 199 CB LEU A 37 11.524 -29.462 -1.330 1.00 7.63 C ATOM 200 CG LEU A 37 11.475 -28.678 -0.010 1.00 7.65 C ATOM 201 CD1 LEU A 37 10.694 -27.377 -0.172 1.00 7.26 C ATOM 202 CD2 LEU A 37 10.883 -29.511 1.121 1.00 7.63 C ATOM 203 H LEU A 37 11.971 -30.662 -3.553 1.00 0.00 H ATOM 204 N LEU A 38 11.300 -32.505 -0.804 1.00 7.54 N ATOM 205 CA LEU A 38 10.902 -33.640 0.034 1.00 7.54 C ATOM 206 C LEU A 38 11.999 -34.700 0.151 1.00 7.91 C ATOM 207 O LEU A 38 12.270 -35.192 1.249 1.00 8.06 O ATOM 208 CB LEU A 38 9.623 -34.288 -0.512 1.00 7.41 C ATOM 209 CG LEU A 38 8.333 -33.469 -0.434 1.00 6.97 C ATOM 210 CD1 LEU A 38 7.262 -34.132 -1.283 1.00 6.64 C ATOM 211 CD2 LEU A 38 7.864 -33.296 1.001 1.00 6.57 C ATOM 212 H LEU A 38 10.767 -32.322 -1.678 1.00 0.00 H ATOM 213 N LYS A 39 12.622 -35.042 -0.976 1.00 8.40 N ATOM 214 CA LYS A 39 13.751 -35.993 -0.993 1.00 8.85 C ATOM 215 C LYS A 39 14.968 -35.547 -0.164 1.00 8.14 C ATOM 216 O LYS A 39 15.679 -36.390 0.380 1.00 8.12 O ATOM 217 CB LYS A 39 14.173 -36.325 -2.436 1.00 9.70 C ATOM 218 CG LYS A 39 13.245 -37.325 -3.113 1.00 10.72 C ATOM 219 CD LYS A 39 13.666 -37.667 -4.536 1.00 11.59 C ATOM 220 CE LYS A 39 12.643 -38.598 -5.184 1.00 12.24 C ATOM 221 NZ LYS A 39 13.114 -39.177 -6.474 1.00 12.75 N ATOM 222 HZ1 LYS A 39 13.311 -38.408 -7.146 1.00 0.00 H ATOM 223 HZ2 LYS A 39 13.981 -39.727 -6.310 1.00 0.00 H ATOM 224 HZ3 LYS A 39 12.377 -39.799 -6.863 1.00 0.00 H ATOM 225 H LYS A 39 12.302 -34.625 -1.874 1.00 0.00 H ATOM 226 N SER A 40 15.187 -34.235 -0.058 1.00 7.66 N ATOM 227 CA SER A 40 16.302 -33.684 0.727 1.00 7.20 C ATOM 228 C SER A 40 16.148 -33.883 2.241 1.00 7.00 C ATOM 229 O SER A 40 17.136 -33.806 2.968 1.00 6.94 O ATOM 230 CB SER A 40 16.517 -32.197 0.410 1.00 7.09 C ATOM 231 OG SER A 40 15.543 -31.373 1.028 1.00 7.00 O ATOM 232 HG SER A 40 14.643 -31.630 0.706 1.00 0.00 H ATOM 233 H SER A 40 14.546 -33.579 -0.548 1.00 0.00 H ATOM 234 N VAL A 41 14.918 -34.118 2.702 1.00 7.14 N ATOM 235 CA VAL A 41 14.641 -34.525 4.094 1.00 7.36 C ATOM 236 C VAL A 41 14.183 -35.995 4.180 1.00 7.94 C ATOM 237 O VAL A 41 13.365 -36.356 5.029 1.00 8.13 O ATOM 238 CB VAL A 41 13.616 -33.579 4.778 1.00 7.27 C ATOM 239 CG1 VAL A 41 14.194 -32.178 4.906 1.00 7.10 C ATOM 240 CG2 VAL A 41 12.286 -33.549 4.030 1.00 7.04 C ATOM 241 H VAL A 41 14.116 -34.009 2.049 1.00 0.00 H ATOM 242 N GLY A 42 14.726 -36.839 3.302 1.00 8.66 N ATOM 243 CA GLY A 42 14.508 -38.285 3.359 1.00 9.60 C ATOM 244 C GLY A 42 13.158 -38.835 2.922 1.00 10.83 C ATOM 245 O GLY A 42 12.861 -39.992 3.200 1.00 11.00 O ATOM 246 H GLY A 42 15.328 -36.454 2.547 1.00 0.00 H ATOM 247 N ALA A 43 12.343 -38.030 2.241 1.00 12.87 N ATOM 248 CA ALA A 43 11.040 -38.491 1.734 1.00 14.84 C ATOM 249 C ALA A 43 11.241 -39.201 0.392 1.00 16.97 C ATOM 250 O ALA A 43 11.444 -38.559 -0.636 1.00 17.29 O ATOM 251 CB ALA A 43 10.069 -37.329 1.594 1.00 14.10 C ATOM 252 H ALA A 43 12.636 -37.048 2.063 1.00 0.00 H ATOM 253 N GLN A 44 11.156 -40.528 0.412 1.00 20.15 N ATOM 254 CA GLN A 44 11.621 -41.369 -0.701 1.00 22.38 C ATOM 255 C GLN A 44 10.637 -41.461 -1.881 1.00 22.53 C ATOM 256 O GLN A 44 11.058 -41.435 -3.040 1.00 24.22 O ATOM 257 CB GLN A 44 11.975 -42.778 -0.184 1.00 24.56 C ATOM 258 CG GLN A 44 12.934 -42.774 1.012 1.00 26.49 C ATOM 259 CD GLN A 44 13.584 -44.124 1.310 1.00 28.50 C ATOM 260 OE1 GLN A 44 13.668 -44.538 2.468 1.00 29.04 O ATOM 261 NE2 GLN A 44 14.066 -44.804 0.271 1.00 29.75 N ATOM 262 HE22 GLN A 44 13.974 -44.419 -0.691 1.00 0.00 H ATOM 263 HE21 GLN A 44 14.534 -45.720 0.421 1.00 0.00 H ATOM 264 H GLN A 44 10.744 -40.989 1.248 1.00 0.00 H ATOM 265 N LYS A 45 9.340 -41.534 -1.580 1.00 21.64 N ATOM 266 CA LYS A 45 8.299 -41.916 -2.563 1.00 20.54 C ATOM 267 C LYS A 45 7.701 -40.750 -3.382 1.00 18.52 C ATOM 268 O LYS A 45 8.040 -39.588 -3.161 1.00 17.56 O ATOM 269 CB LYS A 45 7.198 -42.741 -1.866 1.00 21.29 C ATOM 270 CG LYS A 45 6.373 -42.002 -0.820 1.00 22.32 C ATOM 271 CD LYS A 45 5.570 -42.975 0.035 1.00 23.27 C ATOM 272 CE LYS A 45 4.839 -42.264 1.162 1.00 24.04 C ATOM 273 NZ LYS A 45 4.198 -43.226 2.103 1.00 25.10 N ATOM 274 HZ1 LYS A 45 3.510 -43.810 1.585 1.00 0.00 H ATOM 275 HZ2 LYS A 45 4.927 -43.837 2.522 1.00 0.00 H ATOM 276 HZ3 LYS A 45 3.711 -42.700 2.856 1.00 0.00 H ATOM 277 H LYS A 45 9.045 -41.312 -0.608 1.00 0.00 H ATOM 278 N ASP A 46 6.834 -41.092 -4.342 1.00 17.40 N ATOM 279 CA ASP A 46 6.249 -40.143 -5.318 1.00 16.12 C ATOM 280 C ASP A 46 4.814 -39.687 -5.024 1.00 13.95 C ATOM 281 O ASP A 46 4.349 -38.725 -5.631 1.00 13.28 O ATOM 282 CB ASP A 46 6.237 -40.773 -6.721 1.00 17.13 C ATOM 283 CG ASP A 46 7.621 -41.020 -7.275 1.00 17.75 C ATOM 284 OD1 ASP A 46 8.615 -40.962 -6.516 1.00 18.53 O ATOM 285 OD2 ASP A 46 7.707 -41.286 -8.492 1.00 18.65 O ATOM 286 H ASP A 46 6.552 -42.091 -4.408 1.00 0.00 H ATOM 287 N THR A 47 4.099 -40.401 -4.156 1.00 12.14 N ATOM 288 CA THR A 47 2.742 -40.014 -3.763 1.00 11.05 C ATOM 289 C THR A 47 2.654 -39.944 -2.247 1.00 10.29 C ATOM 290 O THR A 47 3.257 -40.746 -1.549 1.00 11.03 O ATOM 291 CB THR A 47 1.673 -40.981 -4.315 1.00 10.76 C ATOM 292 OG1 THR A 47 1.882 -41.180 -5.718 1.00 11.07 O ATOM 293 CG2 THR A 47 0.277 -40.417 -4.110 1.00 10.47 C ATOM 294 HG1 THR A 47 1.195 -41.801 -6.068 1.00 0.00 H ATOM 295 H THR A 47 4.517 -41.260 -3.745 1.00 0.00 H ATOM 296 N TYR A 48 1.907 -38.966 -1.753 1.00 10.08 N ATOM 297 CA TYR A 48 1.741 -38.730 -0.319 1.00 9.91 C ATOM 298 C TYR A 48 0.323 -38.267 -0.050 1.00 9.08 C ATOM 299 O TYR A 48 -0.410 -37.965 -0.982 1.00 8.82 O ATOM 300 CB TYR A 48 2.700 -37.630 0.157 1.00 10.36 C ATOM 301 CG TYR A 48 4.165 -37.926 -0.048 1.00 11.06 C ATOM 302 CD1 TYR A 48 4.892 -38.650 0.900 1.00 11.80 C ATOM 303 CD2 TYR A 48 4.835 -37.475 -1.185 1.00 11.36 C ATOM 304 CE1 TYR A 48 6.243 -38.919 0.717 1.00 11.98 C ATOM 305 CE2 TYR A 48 6.184 -37.737 -1.376 1.00 11.46 C ATOM 306 CZ TYR A 48 6.882 -38.458 -0.424 1.00 12.04 C ATOM 307 OH TYR A 48 8.217 -38.725 -0.613 1.00 13.32 O ATOM 308 HH TYR A 48 8.333 -39.248 -1.446 1.00 0.00 H ATOM 309 H TYR A 48 1.415 -38.336 -2.418 1.00 0.00 H ATOM 310 N THR A 49 -0.054 -38.219 1.225 1.00 8.75 N ATOM 311 CA THR A 49 -1.187 -37.398 1.656 1.00 8.47 C ATOM 312 C THR A 49 -0.658 -35.986 1.898 1.00 8.16 C ATOM 313 O THR A 49 0.525 -35.817 2.203 1.00 8.06 O ATOM 314 CB THR A 49 -1.844 -37.915 2.951 1.00 8.03 C ATOM 315 OG1 THR A 49 -0.888 -37.892 4.017 1.00 8.25 O ATOM 316 CG2 THR A 49 -2.372 -39.326 2.764 1.00 7.60 C ATOM 317 HG1 THR A 49 -0.120 -38.472 3.783 1.00 0.00 H ATOM 318 H THR A 49 0.468 -38.777 1.931 1.00 0.00 H ATOM 319 N MET A 50 -1.527 -34.982 1.772 1.00 7.80 N ATOM 320 CA MET A 50 -1.168 -33.596 2.123 1.00 7.89 C ATOM 321 C MET A 50 -0.614 -33.483 3.552 1.00 8.63 C ATOM 322 O MET A 50 0.320 -32.718 3.794 1.00 8.71 O ATOM 323 CB MET A 50 -2.366 -32.651 1.953 1.00 7.31 C ATOM 324 CG MET A 50 -2.656 -32.259 0.511 1.00 7.01 C ATOM 325 SD MET A 50 -1.420 -31.153 -0.198 1.00 6.54 S ATOM 326 CE MET A 50 -1.769 -29.608 0.644 1.00 6.31 C ATOM 327 H MET A 50 -2.484 -35.182 1.417 1.00 0.00 H ATOM 328 N LYS A 51 -1.193 -34.259 4.475 1.00 9.37 N ATOM 329 CA LYS A 51 -0.728 -34.348 5.863 1.00 9.65 C ATOM 330 C LYS A 51 0.751 -34.736 5.924 1.00 9.60 C ATOM 331 O LYS A 51 1.517 -34.125 6.673 1.00 9.83 O ATOM 332 CB LYS A 51 -1.579 -35.360 6.651 1.00 10.48 C ATOM 333 CG LYS A 51 -1.333 -35.372 8.157 1.00 11.33 C ATOM 334 CD LYS A 51 -2.147 -36.450 8.866 1.00 12.34 C ATOM 335 CE LYS A 51 -3.587 -36.024 9.133 1.00 12.71 C ATOM 336 NZ LYS A 51 -3.683 -34.957 10.162 1.00 24.15 N ATOM 337 HZ1 LYS A 51 -3.279 -35.302 11.056 1.00 0.00 H ATOM 338 HZ2 LYS A 51 -3.155 -34.120 9.842 1.00 0.00 H ATOM 339 HZ3 LYS A 51 -4.682 -34.704 10.306 1.00 0.00 H ATOM 340 H LYS A 51 -2.016 -34.829 4.194 1.00 0.00 H ATOM 341 N GLU A 52 1.140 -35.737 5.131 1.00 8.96 N ATOM 342 CA GLU A 52 2.541 -36.168 5.046 1.00 8.67 C ATOM 343 C GLU A 52 3.430 -35.111 4.404 1.00 8.19 C ATOM 344 O GLU A 52 4.563 -34.902 4.846 1.00 7.86 O ATOM 345 CB GLU A 52 2.675 -37.474 4.261 1.00 9.07 C ATOM 346 CG GLU A 52 2.151 -38.700 4.995 1.00 9.18 C ATOM 347 CD GLU A 52 1.972 -39.907 4.091 1.00 9.36 C ATOM 348 OE1 GLU A 52 1.623 -39.741 2.900 1.00 9.17 O ATOM 349 OE2 GLU A 52 2.172 -41.035 4.581 1.00 10.27 O ATOM 350 H GLU A 52 0.427 -36.228 4.554 1.00 0.00 H ATOM 351 N VAL A 53 2.917 -34.455 3.363 1.00 7.73 N ATOM 352 CA VAL A 53 3.650 -33.372 2.702 1.00 7.22 C ATOM 353 C VAL A 53 3.862 -32.210 3.673 1.00 7.05 C ATOM 354 O VAL A 53 4.945 -31.632 3.718 1.00 7.43 O ATOM 355 CB VAL A 53 2.938 -32.881 1.429 1.00 6.96 C ATOM 356 CG1 VAL A 53 3.678 -31.698 0.818 1.00 7.08 C ATOM 357 CG2 VAL A 53 2.836 -34.005 0.415 1.00 6.89 C ATOM 358 H VAL A 53 1.974 -34.718 3.012 1.00 0.00 H ATOM 359 N LEU A 54 2.834 -31.888 4.453 1.00 6.79 N ATOM 360 CA LEU A 54 2.940 -30.841 5.478 1.00 6.75 C ATOM 361 C LEU A 54 3.940 -31.208 6.580 1.00 6.56 C ATOM 362 O LEU A 54 4.649 -30.331 7.077 1.00 6.50 O ATOM 363 CB LEU A 54 1.568 -30.500 6.090 1.00 6.75 C ATOM 364 CG LEU A 54 0.795 -29.361 5.421 1.00 6.73 C ATOM 365 CD1 LEU A 54 1.472 -28.021 5.673 1.00 6.50 C ATOM 366 CD2 LEU A 54 0.637 -29.611 3.931 1.00 6.98 C ATOM 367 H LEU A 54 1.931 -32.391 4.334 1.00 0.00 H ATOM 368 N PHE A 55 3.990 -32.491 6.951 1.00 6.20 N ATOM 369 CA PHE A 55 4.962 -32.989 7.933 1.00 5.71 C ATOM 370 C PHE A 55 6.390 -32.770 7.443 1.00 5.82 C ATOM 371 O PHE A 55 7.201 -32.184 8.156 1.00 6.31 O ATOM 372 CB PHE A 55 4.751 -34.481 8.244 1.00 5.34 C ATOM 373 CG PHE A 55 5.805 -35.063 9.154 1.00 5.20 C ATOM 374 CD1 PHE A 55 6.977 -35.612 8.629 1.00 5.06 C ATOM 375 CD2 PHE A 55 5.644 -35.037 10.536 1.00 4.98 C ATOM 376 CE1 PHE A 55 7.957 -36.128 9.461 1.00 4.90 C ATOM 377 CE2 PHE A 55 6.623 -35.554 11.372 1.00 5.02 C ATOM 378 CZ PHE A 55 7.780 -36.100 10.835 1.00 5.00 C ATOM 379 H PHE A 55 3.316 -33.161 6.529 1.00 0.00 H ATOM 380 N TYR A 56 6.690 -33.255 6.237 1.00 5.60 N ATOM 381 CA TYR A 56 8.051 -33.177 5.682 1.00 5.15 C ATOM 382 C TYR A 56 8.516 -31.731 5.475 1.00 5.22 C ATOM 383 O TYR A 56 9.666 -31.403 5.778 1.00 5.19 O ATOM 384 CB TYR A 56 8.174 -33.980 4.375 1.00 4.62 C ATOM 385 CG TYR A 56 8.252 -35.480 4.580 1.00 4.25 C ATOM 386 CD1 TYR A 56 9.318 -36.056 5.266 1.00 4.02 C ATOM 387 CD2 TYR A 56 7.265 -36.331 4.074 1.00 4.23 C ATOM 388 CE1 TYR A 56 9.390 -37.430 5.457 1.00 3.91 C ATOM 389 CE2 TYR A 56 7.330 -37.704 4.256 1.00 3.85 C ATOM 390 CZ TYR A 56 8.396 -38.248 4.945 1.00 3.81 C ATOM 391 OH TYR A 56 8.464 -39.607 5.123 1.00 3.76 O ATOM 392 HH TYR A 56 9.283 -39.831 5.633 1.00 0.00 H ATOM 393 H TYR A 56 5.940 -33.702 5.672 1.00 0.00 H ATOM 394 N LEU A 57 7.624 -30.874 4.977 1.00 5.41 N ATOM 395 CA LEU A 57 7.912 -29.433 4.869 1.00 5.52 C ATOM 396 C LEU A 57 8.168 -28.818 6.254 1.00 5.42 C ATOM 397 O LEU A 57 8.987 -27.908 6.393 1.00 5.81 O ATOM 398 CB LEU A 57 6.780 -28.686 4.149 1.00 5.61 C ATOM 399 CG LEU A 57 6.635 -28.904 2.636 1.00 5.76 C ATOM 400 CD1 LEU A 57 5.339 -28.277 2.134 1.00 5.69 C ATOM 401 CD2 LEU A 57 7.826 -28.339 1.873 1.00 5.71 C ATOM 402 H LEU A 57 6.702 -31.232 4.657 1.00 0.00 H ATOM 403 N GLY A 58 7.473 -29.325 7.271 1.00 4.95 N ATOM 404 CA GLY A 58 7.753 -28.967 8.657 1.00 4.75 C ATOM 405 C GLY A 58 9.168 -29.327 9.082 1.00 4.53 C ATOM 406 O GLY A 58 9.855 -28.518 9.715 1.00 4.51 O ATOM 407 H GLY A 58 6.706 -29.998 7.070 1.00 0.00 H ATOM 408 N GLN A 59 9.605 -30.534 8.724 1.00 4.12 N ATOM 409 CA GLN A 59 10.972 -30.979 9.015 1.00 3.98 C ATOM 410 C GLN A 59 11.995 -30.122 8.277 1.00 4.14 C ATOM 411 O GLN A 59 13.025 -29.755 8.849 1.00 4.46 O ATOM 412 CB GLN A 59 11.176 -32.451 8.639 1.00 3.73 C ATOM 413 CG GLN A 59 10.341 -33.442 9.435 1.00 3.53 C ATOM 414 CD GLN A 59 10.731 -33.508 10.897 1.00 3.22 C ATOM 415 OE1 GLN A 59 11.900 -33.671 11.238 1.00 2.85 O ATOM 416 NE2 GLN A 59 9.744 -33.389 11.771 1.00 3.29 N ATOM 417 HE22 GLN A 59 8.768 -33.252 11.438 1.00 0.00 H ATOM 418 HE21 GLN A 59 9.944 -33.432 12.791 1.00 0.00 H ATOM 419 H GLN A 59 8.959 -31.178 8.225 1.00 0.00 H ATOM 420 N TYR A 60 11.698 -29.801 7.017 1.00 3.93 N ATOM 421 CA TYR A 60 12.565 -28.956 6.192 1.00 3.89 C ATOM 422 C TYR A 60 12.796 -27.588 6.850 1.00 4.08 C ATOM 423 O TYR A 60 13.940 -27.153 7.003 1.00 4.32 O ATOM 424 CB TYR A 60 11.946 -28.794 4.797 1.00 3.84 C ATOM 425 CG TYR A 60 12.773 -28.013 3.807 1.00 3.69 C ATOM 426 CD1 TYR A 60 12.601 -26.639 3.666 1.00 3.77 C ATOM 427 CD2 TYR A 60 13.713 -28.646 2.996 1.00 3.63 C ATOM 428 CE1 TYR A 60 13.349 -25.909 2.756 1.00 3.90 C ATOM 429 CE2 TYR A 60 14.472 -27.926 2.083 1.00 3.81 C ATOM 430 CZ TYR A 60 14.283 -26.555 1.964 1.00 3.95 C ATOM 431 OH TYR A 60 15.021 -25.821 1.060 1.00 4.14 O ATOM 432 HH TYR A 60 14.754 -24.869 1.113 1.00 0.00 H ATOM 433 H TYR A 60 10.816 -30.165 6.604 1.00 0.00 H ATOM 434 N ILE A 61 11.705 -26.938 7.256 1.00 3.99 N ATOM 435 CA ILE A 61 11.762 -25.619 7.900 1.00 3.92 C ATOM 436 C ILE A 61 12.573 -25.646 9.202 1.00 4.10 C ATOM 437 O ILE A 61 13.365 -24.735 9.461 1.00 3.99 O ATOM 438 CB ILE A 61 10.341 -25.062 8.155 1.00 3.77 C ATOM 439 CG1 ILE A 61 9.666 -24.707 6.824 1.00 3.70 C ATOM 440 CG2 ILE A 61 10.376 -23.826 9.050 1.00 3.52 C ATOM 441 CD1 ILE A 61 8.165 -24.527 6.937 1.00 3.71 C ATOM 442 H ILE A 61 10.776 -27.383 7.111 1.00 0.00 H ATOM 443 N MET A 62 12.377 -26.696 10.000 1.00 4.45 N ATOM 444 CA MET A 62 13.111 -26.877 11.257 1.00 4.75 C ATOM 445 C MET A 62 14.586 -27.214 11.031 1.00 5.31 C ATOM 446 O MET A 62 15.444 -26.704 11.747 1.00 5.79 O ATOM 447 CB MET A 62 12.453 -27.953 12.126 1.00 4.70 C ATOM 448 CG MET A 62 11.182 -27.486 12.812 1.00 4.77 C ATOM 449 SD MET A 62 10.273 -28.806 13.633 1.00 4.74 S ATOM 450 CE MET A 62 11.472 -29.346 14.849 1.00 4.95 C ATOM 451 H MET A 62 11.678 -27.413 9.721 1.00 0.00 H ATOM 452 N THR A 63 14.872 -28.068 10.047 1.00 5.71 N ATOM 453 CA THR A 63 16.249 -28.466 9.722 1.00 6.07 C ATOM 454 C THR A 63 17.072 -27.302 9.158 1.00 6.79 C ATOM 455 O THR A 63 18.231 -27.126 9.530 1.00 6.79 O ATOM 456 CB THR A 63 16.283 -29.630 8.706 1.00 6.01 C ATOM 457 OG1 THR A 63 15.447 -30.701 9.164 1.00 6.11 O ATOM 458 CG2 THR A 63 17.707 -30.150 8.519 1.00 5.76 C ATOM 459 HG1 THR A 63 14.517 -30.375 9.258 1.00 0.00 H ATOM 460 H THR A 63 14.091 -28.467 9.489 1.00 0.00 H ATOM 461 N LYS A 64 16.466 -26.523 8.259 1.00 7.71 N ATOM 462 CA LYS A 64 17.122 -25.354 7.653 1.00 8.39 C ATOM 463 C LYS A 64 17.017 -24.061 8.470 1.00 8.65 C ATOM 464 O LYS A 64 17.572 -23.045 8.054 1.00 8.79 O ATOM 465 CB LYS A 64 16.580 -25.101 6.238 1.00 8.78 C ATOM 466 CG LYS A 64 17.152 -26.025 5.175 1.00 9.14 C ATOM 467 CD LYS A 64 17.254 -25.311 3.840 1.00 9.63 C ATOM 468 CE LYS A 64 17.927 -26.166 2.787 1.00 9.94 C ATOM 469 NZ LYS A 64 18.071 -25.407 1.512 1.00 10.28 N ATOM 470 HZ1 LYS A 64 17.130 -25.126 1.169 1.00 0.00 H ATOM 471 HZ2 LYS A 64 18.648 -24.558 1.679 1.00 0.00 H ATOM 472 HZ3 LYS A 64 18.534 -26.009 0.802 1.00 0.00 H ATOM 473 H LYS A 64 15.492 -26.752 7.976 1.00 0.00 H ATOM 474 N ARG A 65 16.318 -24.090 9.608 1.00 8.93 N ATOM 475 CA ARG A 65 16.164 -22.911 10.476 1.00 9.43 C ATOM 476 C ARG A 65 15.700 -21.686 9.680 1.00 9.62 C ATOM 477 O ARG A 65 16.378 -20.648 9.647 1.00 9.78 O ATOM 478 CB ARG A 65 17.465 -22.615 11.236 1.00 9.89 C ATOM 479 CG ARG A 65 17.879 -23.731 12.184 1.00 10.68 C ATOM 480 CD ARG A 65 19.277 -23.537 12.747 1.00 11.05 C ATOM 481 NE ARG A 65 19.789 -24.786 13.315 1.00 11.47 N ATOM 482 CZ ARG A 65 19.492 -25.277 14.522 1.00 11.77 C ATOM 483 NH1 ARG A 65 18.670 -24.638 15.358 1.00 11.93 N ATOM 484 NH2 ARG A 65 20.031 -26.436 14.902 1.00 11.79 N ATOM 485 HE ARG A 65 20.442 -25.341 12.726 1.00 0.00 H ATOM 486 HH12 ARG A 65 18.458 -25.045 16.291 1.00 0.00 H ATOM 487 HH11 ARG A 65 18.242 -23.733 15.076 1.00 0.00 H ATOM 488 HH22 ARG A 65 19.809 -26.830 15.838 1.00 0.00 H ATOM 489 HH21 ARG A 65 20.673 -26.945 14.262 1.00 0.00 H ATOM 490 H ARG A 65 15.864 -24.982 9.892 1.00 0.00 H ATOM 491 N LEU A 66 14.542 -21.827 9.031 1.00 9.32 N ATOM 492 CA LEU A 66 13.968 -20.771 8.190 1.00 8.97 C ATOM 493 C LEU A 66 13.033 -19.854 8.991 1.00 9.04 C ATOM 494 O LEU A 66 11.937 -19.527 8.542 1.00 8.60 O ATOM 495 CB LEU A 66 13.237 -21.393 6.991 1.00 8.71 C ATOM 496 CG LEU A 66 14.068 -22.301 6.079 1.00 8.45 C ATOM 497 CD1 LEU A 66 13.214 -22.857 4.948 1.00 8.23 C ATOM 498 CD2 LEU A 66 15.261 -21.551 5.518 1.00 8.22 C ATOM 499 H LEU A 66 14.025 -22.724 9.126 1.00 0.00 H ATOM 500 N TYR A 67 13.497 -19.416 10.160 1.00 9.46 N ATOM 501 CA TYR A 67 12.702 -18.585 11.068 1.00 9.92 C ATOM 502 C TYR A 67 13.593 -17.862 12.083 1.00 10.45 C ATOM 503 O TYR A 67 14.704 -18.315 12.385 1.00 10.52 O ATOM 504 CB TYR A 67 11.665 -19.444 11.811 1.00 9.70 C ATOM 505 CG TYR A 67 12.265 -20.633 12.534 1.00 9.72 C ATOM 506 CD1 TYR A 67 12.758 -20.513 13.837 1.00 9.54 C ATOM 507 CD2 TYR A 67 12.355 -21.877 11.911 1.00 9.77 C ATOM 508 CE1 TYR A 67 13.323 -21.594 14.496 1.00 9.49 C ATOM 509 CE2 TYR A 67 12.916 -22.966 12.565 1.00 9.65 C ATOM 510 CZ TYR A 67 13.405 -22.818 13.854 1.00 9.78 C ATOM 511 OH TYR A 67 13.958 -23.899 14.507 1.00 10.68 O ATOM 512 HH TYR A 67 14.255 -23.621 15.410 1.00 0.00 H ATOM 513 H TYR A 67 14.465 -19.675 10.440 1.00 0.00 H ATOM 514 N ASP A 68 13.096 -16.740 12.598 1.00 10.88 N ATOM 515 CA ASP A 68 13.671 -16.099 13.775 1.00 11.48 C ATOM 516 C ASP A 68 13.254 -16.947 14.977 1.00 11.97 C ATOM 517 O ASP A 68 12.077 -17.275 15.122 1.00 12.45 O ATOM 518 CB ASP A 68 13.150 -14.664 13.919 1.00 11.78 C ATOM 519 CG ASP A 68 14.029 -13.800 14.815 1.00 12.19 C ATOM 520 OD1 ASP A 68 14.441 -14.262 15.906 1.00 12.10 O ATOM 521 OD2 ASP A 68 14.297 -12.641 14.427 1.00 12.64 O ATOM 522 H ASP A 68 12.267 -16.305 12.145 1.00 0.00 H ATOM 523 N GLU A 69 14.213 -17.302 15.829 1.00 12.51 N ATOM 524 CA GLU A 69 13.927 -18.088 17.043 1.00 12.87 C ATOM 525 C GLU A 69 13.126 -17.308 18.097 1.00 13.00 C ATOM 526 O GLU A 69 12.427 -17.915 18.909 1.00 13.03 O ATOM 527 CB GLU A 69 15.221 -18.633 17.661 1.00 13.26 C ATOM 528 CG GLU A 69 15.785 -19.842 16.925 1.00 13.42 C ATOM 529 CD GLU A 69 16.233 -19.621 15.536 1.00 24.90 C ATOM 530 OE1 GLU A 69 16.500 -18.453 15.178 1.00 24.93 O ATOM 531 OE2 GLU A 69 16.330 -20.602 14.770 1.00 24.87 O ATOM 532 H GLU A 69 15.193 -17.016 15.632 1.00 0.00 H ATOM 533 N LYS A 70 13.239 -15.977 18.077 1.00 13.19 N ATOM 534 CA LYS A 70 12.441 -15.094 18.940 1.00 13.29 C ATOM 535 C LYS A 70 11.022 -14.866 18.399 1.00 13.55 C ATOM 536 O LYS A 70 10.126 -14.517 19.166 1.00 14.31 O ATOM 537 CB LYS A 70 13.128 -13.735 19.119 1.00 13.41 C ATOM 538 CG LYS A 70 14.571 -13.782 19.608 1.00 13.31 C ATOM 539 CD LYS A 70 14.716 -14.414 20.983 1.00 13.08 C ATOM 540 CE LYS A 70 16.140 -14.261 21.495 1.00 12.93 C ATOM 541 NZ LYS A 70 16.354 -14.920 22.813 1.00 12.93 N ATOM 542 HZ1 LYS A 70 15.716 -14.499 23.518 1.00 0.00 H ATOM 543 HZ2 LYS A 70 16.154 -15.937 22.727 1.00 0.00 H ATOM 544 HZ3 LYS A 70 17.341 -14.783 23.112 1.00 0.00 H ATOM 545 H LYS A 70 13.922 -15.546 17.422 1.00 0.00 H ATOM 546 N GLN A 71 10.830 -15.044 17.089 1.00 13.78 N ATOM 547 CA GLN A 71 9.521 -14.887 16.434 1.00 14.11 C ATOM 548 C GLN A 71 9.256 -16.059 15.467 1.00 14.46 C ATOM 549 O GLN A 71 9.408 -15.930 14.252 1.00 14.94 O ATOM 550 CB GLN A 71 9.469 -13.533 15.709 1.00 14.12 C ATOM 551 CG GLN A 71 8.101 -13.159 15.156 1.00 14.28 C ATOM 552 CD GLN A 71 8.069 -11.736 14.599 1.00 25.36 C ATOM 553 OE1 GLN A 71 7.180 -10.954 14.939 1.00 25.36 O ATOM 554 NE2 GLN A 71 9.034 -11.397 13.751 1.00 25.35 N ATOM 555 HE22 GLN A 71 9.765 -12.090 13.491 1.00 0.00 H ATOM 556 HE21 GLN A 71 9.058 -10.439 13.347 1.00 0.00 H ATOM 557 H GLN A 71 11.647 -15.307 16.502 1.00 0.00 H ATOM 558 N GLN A 72 8.850 -17.201 16.022 1.00 14.32 N ATOM 559 CA GLN A 72 8.761 -18.467 15.266 1.00 13.30 C ATOM 560 C GLN A 72 7.554 -18.613 14.323 1.00 13.59 C ATOM 561 O GLN A 72 7.508 -19.568 13.535 1.00 14.08 O ATOM 562 CB GLN A 72 8.824 -19.662 16.230 1.00 12.47 C ATOM 563 CG GLN A 72 10.190 -19.832 16.881 1.00 12.33 C ATOM 564 CD GLN A 72 10.264 -20.980 17.876 1.00 12.04 C ATOM 565 OE1 GLN A 72 9.509 -21.950 17.793 1.00 12.17 O ATOM 566 NE2 GLN A 72 11.192 -20.876 18.821 1.00 11.43 N ATOM 567 HE22 GLN A 72 11.809 -20.039 18.854 1.00 0.00 H ATOM 568 HE21 GLN A 72 11.302 -21.631 19.527 1.00 0.00 H ATOM 569 H GLN A 72 8.585 -17.201 17.028 1.00 0.00 H ATOM 570 N HIS A 73 6.598 -17.683 14.383 1.00 13.55 N ATOM 571 CA HIS A 73 5.388 -17.766 13.548 1.00 13.87 C ATOM 572 C HIS A 73 5.557 -17.345 12.101 1.00 12.21 C ATOM 573 O HIS A 73 4.653 -17.572 11.299 1.00 11.82 O ATOM 574 CB HIS A 73 4.223 -17.015 14.202 1.00 16.15 C ATOM 575 CG HIS A 73 3.596 -17.761 15.364 1.00 18.72 C ATOM 576 ND1 HIS A 73 3.702 -17.341 16.641 1.00 20.73 N ATOM 577 CD2 HIS A 73 2.846 -18.942 15.399 1.00 19.87 C ATOM 578 CE1 HIS A 73 3.051 -18.200 17.453 1.00 21.21 C ATOM 579 NE2 HIS A 73 2.528 -19.180 16.692 1.00 20.83 N ATOM 580 H HIS A 73 6.711 -16.881 15.035 1.00 0.00 H ATOM 581 N ILE A 74 6.697 -16.737 11.752 1.00 11.05 N ATOM 582 CA ILE A 74 7.001 -16.334 10.367 1.00 9.96 C ATOM 583 C ILE A 74 8.133 -17.177 9.783 1.00 9.11 C ATOM 584 O ILE A 74 9.231 -17.199 10.331 1.00 9.19 O ATOM 585 CB ILE A 74 7.441 -14.854 10.279 1.00 10.08 C ATOM 586 CG1 ILE A 74 6.384 -13.918 10.870 1.00 10.12 C ATOM 587 CG2 ILE A 74 7.718 -14.460 8.830 1.00 9.99 C ATOM 588 CD1 ILE A 74 5.059 -13.951 10.140 1.00 10.42 C ATOM 589 H ILE A 74 7.401 -16.540 12.492 1.00 0.00 H ATOM 590 N VAL A 75 7.862 -17.859 8.670 1.00 8.21 N ATOM 591 CA VAL A 75 8.899 -18.541 7.891 1.00 7.67 C ATOM 592 C VAL A 75 9.443 -17.587 6.814 1.00 7.30 C ATOM 593 O VAL A 75 8.664 -16.986 6.078 1.00 7.00 O ATOM 594 CB VAL A 75 8.350 -19.821 7.222 1.00 7.63 C ATOM 595 CG1 VAL A 75 9.410 -20.475 6.346 1.00 7.64 C ATOM 596 CG2 VAL A 75 7.857 -20.807 8.270 1.00 7.32 C ATOM 597 H VAL A 75 6.876 -17.909 8.342 1.00 0.00 H ATOM 598 N TYR A 76 10.769 -17.438 6.751 1.00 7.13 N ATOM 599 CA TYR A 76 11.444 -16.670 5.692 1.00 6.87 C ATOM 600 C TYR A 76 12.072 -17.650 4.715 1.00 7.06 C ATOM 601 O TYR A 76 12.964 -18.410 5.092 1.00 7.10 O ATOM 602 CB TYR A 76 12.539 -15.775 6.268 1.00 6.64 C ATOM 603 CG TYR A 76 12.031 -14.710 7.208 1.00 6.54 C ATOM 604 CD1 TYR A 76 11.480 -13.520 6.723 1.00 6.38 C ATOM 605 CD2 TYR A 76 12.110 -14.885 8.588 1.00 6.53 C ATOM 606 CE1 TYR A 76 11.016 -12.543 7.593 1.00 6.41 C ATOM 607 CE2 TYR A 76 11.648 -13.914 9.461 1.00 6.52 C ATOM 608 CZ TYR A 76 11.103 -12.753 8.965 1.00 6.38 C ATOM 609 OH TYR A 76 10.657 -11.814 9.858 1.00 6.41 O ATOM 610 HH TYR A 76 10.293 -11.037 9.364 1.00 0.00 H ATOM 611 H TYR A 76 11.353 -17.886 7.486 1.00 0.00 H ATOM 612 N CYS A 77 11.612 -17.625 3.467 1.00 7.13 N ATOM 613 CA CYS A 77 12.015 -18.604 2.453 1.00 7.42 C ATOM 614 C CYS A 77 12.580 -17.959 1.173 1.00 7.61 C ATOM 615 O CYS A 77 12.631 -18.594 0.122 1.00 7.94 O ATOM 616 CB CYS A 77 10.817 -19.503 2.129 1.00 7.40 C ATOM 617 SG CYS A 77 9.332 -18.579 1.686 1.00 7.49 S ATOM 618 H CYS A 77 10.938 -16.879 3.199 1.00 0.00 H ATOM 619 N SER A 78 13.043 -16.715 1.269 1.00 7.63 N ATOM 620 CA SER A 78 13.609 -16.015 0.111 1.00 7.46 C ATOM 621 C SER A 78 15.027 -16.543 -0.152 1.00 7.34 C ATOM 622 O SER A 78 15.786 -16.759 0.794 1.00 7.61 O ATOM 623 CB SER A 78 13.627 -14.506 0.361 1.00 7.49 C ATOM 624 OG SER A 78 13.332 -13.809 -0.827 1.00 7.90 O ATOM 625 HG SER A 78 13.347 -12.835 -0.649 1.00 0.00 H ATOM 626 H SER A 78 13.003 -16.228 2.187 1.00 0.00 H ATOM 627 N ASN A 79 15.378 -16.757 -1.424 1.00 6.78 N ATOM 628 CA ASN A 79 16.666 -17.384 -1.813 1.00 6.35 C ATOM 629 C ASN A 79 16.801 -18.861 -1.376 1.00 6.36 C ATOM 630 O ASN A 79 17.913 -19.375 -1.223 1.00 6.99 O ATOM 631 CB ASN A 79 17.884 -16.543 -1.314 1.00 6.09 C ATOM 632 CG ASN A 79 18.646 -15.846 -2.434 1.00 5.68 C ATOM 633 OD1 ASN A 79 18.474 -16.139 -3.616 1.00 5.82 O ATOM 634 ND2 ASN A 79 19.517 -14.922 -2.050 1.00 4.92 N ATOM 635 HD22 ASN A 79 19.632 -14.704 -1.040 1.00 0.00 H ATOM 636 HD21 ASN A 79 20.085 -14.416 -2.759 1.00 0.00 H ATOM 637 H ASN A 79 14.718 -16.471 -2.176 1.00 0.00 H ATOM 638 N ASP A 80 15.669 -19.537 -1.197 1.00 5.97 N ATOM 639 CA ASP A 80 15.631 -20.955 -0.836 1.00 5.73 C ATOM 640 C ASP A 80 14.625 -21.684 -1.729 1.00 5.49 C ATOM 641 O ASP A 80 13.676 -21.075 -2.233 1.00 5.02 O ATOM 642 CB ASP A 80 15.260 -21.113 0.646 1.00 5.92 C ATOM 643 CG ASP A 80 15.264 -22.571 1.113 1.00 5.97 C ATOM 644 OD1 ASP A 80 16.299 -23.040 1.629 1.00 5.92 O ATOM 645 OD2 ASP A 80 14.232 -23.253 0.942 1.00 6.10 O ATOM 646 H ASP A 80 14.767 -19.033 -1.320 1.00 0.00 H ATOM 647 N LEU A 81 14.843 -22.988 -1.913 1.00 5.48 N ATOM 648 CA LEU A 81 13.916 -23.867 -2.651 1.00 5.44 C ATOM 649 C LEU A 81 12.430 -23.665 -2.298 1.00 5.24 C ATOM 650 O LEU A 81 11.586 -23.685 -3.188 1.00 5.27 O ATOM 651 CB LEU A 81 14.304 -25.338 -2.440 1.00 5.48 C ATOM 652 CG LEU A 81 13.590 -26.418 -3.265 1.00 5.48 C ATOM 653 CD1 LEU A 81 13.685 -26.140 -4.759 1.00 5.39 C ATOM 654 CD2 LEU A 81 14.184 -27.780 -2.935 1.00 5.28 C ATOM 655 H LEU A 81 15.709 -23.405 -1.516 1.00 0.00 H ATOM 656 N LEU A 82 12.125 -23.444 -1.019 1.00 5.16 N ATOM 657 CA LEU A 82 10.736 -23.272 -0.566 1.00 5.54 C ATOM 658 C LEU A 82 10.065 -22.018 -1.140 1.00 5.95 C ATOM 659 O LEU A 82 8.901 -22.072 -1.539 1.00 6.03 O ATOM 660 CB LEU A 82 10.656 -23.261 0.966 1.00 5.54 C ATOM 661 CG LEU A 82 9.265 -23.276 1.619 1.00 5.57 C ATOM 662 CD1 LEU A 82 8.442 -24.492 1.211 1.00 5.45 C ATOM 663 CD2 LEU A 82 9.405 -23.220 3.132 1.00 5.59 C ATOM 664 H LEU A 82 12.893 -23.392 -0.320 1.00 0.00 H ATOM 665 N GLY A 83 10.798 -20.904 -1.184 1.00 6.28 N ATOM 666 CA GLY A 83 10.302 -19.659 -1.792 1.00 6.11 C ATOM 667 C GLY A 83 10.145 -19.709 -3.303 1.00 6.15 C ATOM 668 O GLY A 83 9.269 -19.043 -3.855 1.00 6.13 O ATOM 669 H GLY A 83 11.754 -20.916 -0.774 1.00 0.00 H ATOM 670 N ASP A 84 11.002 -20.483 -3.970 1.00 6.38 N ATOM 671 CA ASP A 84 10.877 -20.746 -5.412 1.00 6.55 C ATOM 672 C ASP A 84 9.605 -21.539 -5.733 1.00 6.90 C ATOM 673 O ASP A 84 8.964 -21.299 -6.759 1.00 6.87 O ATOM 674 CB ASP A 84 12.098 -21.516 -5.942 1.00 6.48 C ATOM 675 CG ASP A 84 13.399 -20.721 -5.844 1.00 6.38 C ATOM 676 OD1 ASP A 84 13.372 -19.473 -5.942 1.00 5.95 O ATOM 677 OD2 ASP A 84 14.459 -21.362 -5.683 1.00 6.32 O ATOM 678 H ASP A 84 11.790 -20.918 -3.450 1.00 0.00 H ATOM 679 N LEU A 85 9.261 -22.486 -4.861 1.00 7.23 N ATOM 680 CA LEU A 85 8.001 -23.224 -4.969 1.00 7.85 C ATOM 681 C LEU A 85 6.797 -22.340 -4.628 1.00 7.63 C ATOM 682 O LEU A 85 5.798 -22.345 -5.347 1.00 7.70 O ATOM 683 CB LEU A 85 7.996 -24.439 -4.031 1.00 8.60 C ATOM 684 CG LEU A 85 8.974 -25.576 -4.327 1.00 9.15 C ATOM 685 CD1 LEU A 85 9.101 -26.496 -3.117 1.00 9.46 C ATOM 686 CD2 LEU A 85 8.535 -26.353 -5.560 1.00 9.51 C ATOM 687 H LEU A 85 9.909 -22.708 -4.078 1.00 0.00 H ATOM 688 N PHE A 86 6.900 -21.598 -3.523 1.00 7.17 N ATOM 689 CA PHE A 86 5.762 -20.847 -2.962 1.00 6.97 C ATOM 690 C PHE A 86 5.510 -19.503 -3.657 1.00 6.69 C ATOM 691 O PHE A 86 4.383 -19.000 -3.638 1.00 6.64 O ATOM 692 CB PHE A 86 5.959 -20.618 -1.449 1.00 7.03 C ATOM 693 CG PHE A 86 5.554 -21.786 -0.575 1.00 7.23 C ATOM 694 CD1 PHE A 86 5.570 -23.109 -1.038 1.00 7.49 C ATOM 695 CD2 PHE A 86 5.181 -21.557 0.747 1.00 7.45 C ATOM 696 CE1 PHE A 86 5.194 -24.162 -0.203 1.00 7.77 C ATOM 697 CE2 PHE A 86 4.816 -22.608 1.584 1.00 7.67 C ATOM 698 CZ PHE A 86 4.820 -23.910 1.108 1.00 7.62 C ATOM 699 H PHE A 86 7.819 -21.548 -3.039 1.00 0.00 H ATOM 700 N GLY A 87 6.555 -18.926 -4.252 1.00 6.13 N ATOM 701 CA GLY A 87 6.467 -17.611 -4.877 1.00 5.58 C ATOM 702 C GLY A 87 6.306 -16.454 -3.899 1.00 5.22 C ATOM 703 O GLY A 87 5.779 -15.408 -4.278 1.00 5.12 O ATOM 704 H GLY A 87 7.464 -19.431 -4.271 1.00 0.00 H ATOM 705 N VAL A 88 6.757 -16.635 -2.653 1.00 4.68 N ATOM 706 CA VAL A 88 6.748 -15.565 -1.643 1.00 4.38 C ATOM 707 C VAL A 88 8.090 -15.463 -0.918 1.00 4.22 C ATOM 708 O VAL A 88 8.799 -16.463 -0.798 1.00 4.24 O ATOM 709 CB VAL A 88 5.641 -15.775 -0.587 1.00 4.32 C ATOM 710 CG1 VAL A 88 4.265 -15.739 -1.244 1.00 4.14 C ATOM 711 CG2 VAL A 88 5.863 -17.069 0.192 1.00 4.10 C ATOM 712 H VAL A 88 7.129 -17.569 -2.387 1.00 0.00 H ATOM 713 N PRO A 89 8.442 -14.256 -0.427 1.00 4.08 N ATOM 714 CA PRO A 89 9.642 -14.116 0.402 1.00 4.22 C ATOM 715 C PRO A 89 9.435 -14.622 1.834 1.00 4.45 C ATOM 716 O PRO A 89 10.394 -15.057 2.471 1.00 4.64 O ATOM 717 CB PRO A 89 9.887 -12.608 0.400 1.00 4.10 C ATOM 718 CG PRO A 89 8.526 -12.026 0.281 1.00 3.94 C ATOM 719 CD PRO A 89 7.751 -12.963 -0.598 1.00 3.88 C ATOM 720 N SER A 90 8.202 -14.531 2.335 1.00 4.64 N ATOM 721 CA SER A 90 7.852 -15.009 3.669 1.00 4.83 C ATOM 722 C SER A 90 6.351 -15.255 3.799 1.00 5.36 C ATOM 723 O SER A 90 5.564 -14.835 2.946 1.00 5.66 O ATOM 724 CB SER A 90 8.274 -13.993 4.728 1.00 4.76 C ATOM 725 OG SER A 90 7.387 -12.888 4.752 1.00 4.60 O ATOM 726 HG SER A 90 7.681 -12.245 5.445 1.00 0.00 H ATOM 727 H SER A 90 7.458 -14.101 1.750 1.00 0.00 H ATOM 728 N PHE A 91 5.971 -15.921 4.885 1.00 5.67 N ATOM 729 CA PHE A 91 4.562 -16.172 5.198 1.00 5.84 C ATOM 730 C PHE A 91 4.362 -16.516 6.669 1.00 5.91 C ATOM 731 O PHE A 91 5.282 -16.997 7.327 1.00 5.97 O ATOM 732 CB PHE A 91 4.011 -17.296 4.319 1.00 5.99 C ATOM 733 CG PHE A 91 4.785 -18.579 4.418 1.00 6.32 C ATOM 734 CD1 PHE A 91 4.467 -19.523 5.386 1.00 6.56 C ATOM 735 CD2 PHE A 91 5.830 -18.846 3.541 1.00 6.38 C ATOM 736 CE1 PHE A 91 5.179 -20.705 5.481 1.00 6.59 C ATOM 737 CE2 PHE A 91 6.545 -20.028 3.630 1.00 6.44 C ATOM 738 CZ PHE A 91 6.218 -20.962 4.602 1.00 6.66 C ATOM 739 H PHE A 91 6.700 -16.277 5.536 1.00 0.00 H ATOM 740 N SER A 92 3.154 -16.265 7.167 1.00 6.22 N ATOM 741 CA SER A 92 2.764 -16.640 8.527 1.00 6.31 C ATOM 742 C SER A 92 2.365 -18.121 8.549 1.00 6.51 C ATOM 743 O SER A 92 1.616 -18.574 7.682 1.00 6.38 O ATOM 744 CB SER A 92 1.593 -15.770 9.000 1.00 6.32 C ATOM 745 OG SER A 92 1.186 -16.108 10.314 1.00 6.36 O ATOM 746 HG SER A 92 0.431 -15.527 10.584 1.00 0.00 H ATOM 747 H SER A 92 2.457 -15.782 6.564 1.00 0.00 H ATOM 748 N VAL A 93 2.855 -18.861 9.545 1.00 6.83 N ATOM 749 CA VAL A 93 2.499 -20.282 9.716 1.00 7.16 C ATOM 750 C VAL A 93 1.073 -20.500 10.262 1.00 7.74 C ATOM 751 O VAL A 93 0.594 -21.635 10.296 1.00 8.14 O ATOM 752 CB VAL A 93 3.511 -21.039 10.617 1.00 7.11 C ATOM 753 CG1 VAL A 93 4.930 -20.891 10.086 1.00 7.09 C ATOM 754 CG2 VAL A 93 3.433 -20.570 12.060 1.00 7.07 C ATOM 755 H VAL A 93 3.510 -18.421 10.223 1.00 0.00 H ATOM 756 N LYS A 94 0.420 -19.424 10.710 1.00 8.25 N ATOM 757 CA LYS A 94 -0.985 -19.454 11.129 1.00 8.65 C ATOM 758 C LYS A 94 -1.972 -19.567 9.958 1.00 9.62 C ATOM 759 O LYS A 94 -3.048 -20.140 10.122 1.00 10.22 O ATOM 760 CB LYS A 94 -1.322 -18.205 11.955 1.00 8.31 C ATOM 761 CG LYS A 94 -0.584 -18.111 13.283 1.00 8.15 C ATOM 762 CD LYS A 94 -0.812 -16.770 13.966 1.00 8.05 C ATOM 763 CE LYS A 94 -2.216 -16.635 14.527 1.00 18.85 C ATOM 764 NZ LYS A 94 -2.385 -15.386 15.319 1.00 18.84 N ATOM 765 HZ1 LYS A 94 -1.716 -15.389 16.115 1.00 0.00 H ATOM 766 HZ2 LYS A 94 -2.198 -14.563 14.711 1.00 0.00 H ATOM 767 HZ3 LYS A 94 -3.358 -15.336 15.682 1.00 0.00 H ATOM 768 H LYS A 94 0.933 -18.521 10.764 1.00 0.00 H ATOM 769 N GLU A 95 -1.616 -19.016 8.797 1.00 10.70 N ATOM 770 CA GLU A 95 -2.506 -19.004 7.625 1.00 11.66 C ATOM 771 C GLU A 95 -2.429 -20.323 6.855 1.00 11.90 C ATOM 772 O GLU A 95 -1.721 -20.430 5.850 1.00 12.00 O ATOM 773 CB GLU A 95 -2.177 -17.820 6.709 1.00 12.67 C ATOM 774 CG GLU A 95 -2.536 -16.467 7.310 1.00 13.70 C ATOM 775 CD GLU A 95 -2.028 -15.293 6.485 1.00 15.01 C ATOM 776 OE1 GLU A 95 -1.886 -15.430 5.248 1.00 15.53 O ATOM 777 OE2 GLU A 95 -1.771 -14.219 7.075 1.00 15.96 O ATOM 778 H GLU A 95 -0.676 -18.579 8.717 1.00 0.00 H ATOM 779 N HIS A 96 -3.177 -21.319 7.330 1.00 12.07 N ATOM 780 CA HIS A 96 -3.129 -22.678 6.767 1.00 11.93 C ATOM 781 C HIS A 96 -3.711 -22.771 5.384 1.00 11.19 C ATOM 782 O HIS A 96 -3.214 -23.535 4.555 1.00 11.22 O ATOM 783 CB HIS A 96 -3.844 -23.677 7.679 1.00 12.89 C ATOM 784 CG HIS A 96 -3.132 -23.937 8.986 1.00 13.22 C ATOM 785 ND1 HIS A 96 -3.388 -25.019 9.746 1.00 13.56 N ATOM 786 CD2 HIS A 96 -2.126 -23.227 9.638 1.00 13.20 C ATOM 787 CE1 HIS A 96 -2.601 -24.993 10.839 1.00 13.86 C ATOM 788 NE2 HIS A 96 -1.829 -23.895 10.771 1.00 13.70 N ATOM 789 H HIS A 96 -3.817 -21.129 8.127 1.00 0.00 H ATOM 790 N ARG A 97 -4.774 -22.008 5.124 1.00 10.28 N ATOM 791 CA ARG A 97 -5.428 -22.012 3.812 1.00 9.43 C ATOM 792 C ARG A 97 -4.462 -21.542 2.718 1.00 8.72 C ATOM 793 O ARG A 97 -4.337 -22.198 1.685 1.00 8.12 O ATOM 794 CB ARG A 97 -6.716 -21.168 3.848 1.00 9.36 C ATOM 795 CG ARG A 97 -7.463 -20.992 2.526 1.00 9.37 C ATOM 796 CD ARG A 97 -7.690 -22.294 1.767 1.00 9.46 C ATOM 797 NE ARG A 97 -8.426 -23.296 2.541 1.00 9.46 N ATOM 798 CZ ARG A 97 -8.470 -24.604 2.267 1.00 9.58 C ATOM 799 NH1 ARG A 97 -7.803 -25.119 1.231 1.00 9.90 N ATOM 800 NH2 ARG A 97 -9.183 -25.419 3.047 1.00 9.33 N ATOM 801 HE ARG A 97 -8.957 -22.963 3.371 1.00 0.00 H ATOM 802 HH12 ARG A 97 -7.852 -26.140 1.037 1.00 0.00 H ATOM 803 HH11 ARG A 97 -7.235 -24.500 0.619 1.00 0.00 H ATOM 804 HH22 ARG A 97 -9.221 -26.437 2.838 1.00 0.00 H ATOM 805 HH21 ARG A 97 -9.701 -25.036 3.863 1.00 0.00 H ATOM 806 H ARG A 97 -5.150 -21.393 5.874 1.00 0.00 H ATOM 807 N LYS A 98 -3.761 -20.435 2.966 1.00 8.47 N ATOM 808 CA LYS A 98 -2.748 -19.934 2.021 1.00 8.31 C ATOM 809 C LYS A 98 -1.583 -20.906 1.829 1.00 7.98 C ATOM 810 O LYS A 98 -1.053 -21.013 0.721 1.00 8.15 O ATOM 811 CB LYS A 98 -2.219 -18.553 2.432 1.00 8.65 C ATOM 812 CG LYS A 98 -3.228 -17.423 2.241 1.00 8.98 C ATOM 813 CD LYS A 98 -2.553 -16.098 1.917 1.00 9.23 C ATOM 814 CE LYS A 98 -3.559 -14.956 1.838 1.00 9.29 C ATOM 815 NZ LYS A 98 -4.541 -15.136 0.743 1.00 20.37 N ATOM 816 HZ1 LYS A 98 -4.039 -15.184 -0.167 1.00 0.00 H ATOM 817 HZ2 LYS A 98 -5.070 -16.018 0.895 1.00 0.00 H ATOM 818 HZ3 LYS A 98 -5.201 -14.332 0.735 1.00 0.00 H ATOM 819 H LYS A 98 -3.934 -19.912 3.848 1.00 0.00 H ATOM 820 N ILE A 99 -1.196 -21.612 2.892 1.00 7.40 N ATOM 821 CA ILE A 99 -0.151 -22.643 2.804 1.00 6.92 C ATOM 822 C ILE A 99 -0.594 -23.833 1.936 1.00 6.49 C ATOM 823 O ILE A 99 0.181 -24.325 1.113 1.00 6.43 O ATOM 824 CB ILE A 99 0.310 -23.112 4.204 1.00 6.93 C ATOM 825 CG1 ILE A 99 1.085 -21.986 4.902 1.00 6.91 C ATOM 826 CG2 ILE A 99 1.198 -24.348 4.105 1.00 6.88 C ATOM 827 CD1 ILE A 99 1.328 -22.229 6.375 1.00 6.91 C ATOM 828 H ILE A 99 -1.647 -21.428 3.811 1.00 0.00 H ATOM 829 N TYR A 100 -1.834 -24.283 2.111 1.00 6.03 N ATOM 830 CA TYR A 100 -2.391 -25.329 1.243 1.00 5.71 C ATOM 831 C TYR A 100 -2.433 -24.882 -0.230 1.00 5.26 C ATOM 832 O TYR A 100 -2.042 -25.646 -1.109 1.00 4.87 O ATOM 833 CB TYR A 100 -3.776 -25.797 1.730 1.00 5.93 C ATOM 834 CG TYR A 100 -3.730 -26.995 2.675 1.00 6.28 C ATOM 835 CD1 TYR A 100 -3.080 -26.916 3.912 1.00 6.32 C ATOM 836 CD2 TYR A 100 -4.345 -28.208 2.333 1.00 6.29 C ATOM 837 CE1 TYR A 100 -3.036 -28.006 4.773 1.00 6.50 C ATOM 838 CE2 TYR A 100 -4.310 -29.302 3.188 1.00 6.32 C ATOM 839 CZ TYR A 100 -3.658 -29.200 4.406 1.00 6.62 C ATOM 840 OH TYR A 100 -3.623 -30.289 5.251 1.00 6.42 O ATOM 841 HH TYR A 100 -3.123 -30.052 6.072 1.00 0.00 H ATOM 842 H TYR A 100 -2.418 -23.888 2.875 1.00 0.00 H ATOM 843 N THR A 101 -2.873 -23.646 -0.484 1.00 5.03 N ATOM 844 CA THR A 101 -2.908 -23.085 -1.844 1.00 5.11 C ATOM 845 C THR A 101 -1.531 -23.114 -2.515 1.00 5.39 C ATOM 846 O THR A 101 -1.400 -23.591 -3.645 1.00 5.61 O ATOM 847 CB THR A 101 -3.429 -21.631 -1.857 1.00 5.10 C ATOM 848 OG1 THR A 101 -4.757 -21.593 -1.332 1.00 5.26 O ATOM 849 CG2 THR A 101 -3.444 -21.057 -3.274 1.00 4.89 C ATOM 850 HG1 THR A 101 -4.753 -21.933 -0.402 1.00 0.00 H ATOM 851 H THR A 101 -3.203 -23.059 0.309 1.00 0.00 H ATOM 852 N MET A 102 -0.517 -22.610 -1.813 1.00 5.36 N ATOM 853 CA MET A 102 0.858 -22.607 -2.322 1.00 5.58 C ATOM 854 C MET A 102 1.409 -24.022 -2.586 1.00 6.03 C ATOM 855 O MET A 102 2.137 -24.231 -3.561 1.00 6.28 O ATOM 856 CB MET A 102 1.780 -21.818 -1.379 1.00 5.31 C ATOM 857 CG MET A 102 1.507 -20.318 -1.398 1.00 5.18 C ATOM 858 SD MET A 102 2.544 -19.308 -0.317 1.00 4.95 S ATOM 859 CE MET A 102 2.157 -20.006 1.286 1.00 4.97 C ATOM 860 H MET A 102 -0.707 -22.206 -0.874 1.00 0.00 H ATOM 861 N ILE A 103 1.047 -24.986 -1.740 1.00 6.40 N ATOM 862 CA ILE A 103 1.445 -26.386 -1.951 1.00 6.83 C ATOM 863 C ILE A 103 0.710 -27.008 -3.149 1.00 7.78 C ATOM 864 O ILE A 103 1.308 -27.790 -3.897 1.00 8.56 O ATOM 865 CB ILE A 103 1.230 -27.256 -0.689 1.00 6.42 C ATOM 866 CG1 ILE A 103 2.134 -26.790 0.456 1.00 6.28 C ATOM 867 CG2 ILE A 103 1.535 -28.721 -0.979 1.00 6.28 C ATOM 868 CD1 ILE A 103 1.656 -27.225 1.824 1.00 6.14 C ATOM 869 H ILE A 103 0.469 -24.742 -0.910 1.00 0.00 H ATOM 870 N TYR A 104 -0.570 -26.661 -3.328 1.00 8.25 N ATOM 871 CA TYR A 104 -1.389 -27.202 -4.432 1.00 8.51 C ATOM 872 C TYR A 104 -0.838 -26.862 -5.819 1.00 9.45 C ATOM 873 O TYR A 104 -0.976 -27.663 -6.744 1.00 10.47 O ATOM 874 CB TYR A 104 -2.860 -26.741 -4.342 1.00 8.06 C ATOM 875 CG TYR A 104 -3.725 -27.525 -3.365 1.00 7.74 C ATOM 876 CD1 TYR A 104 -3.818 -28.917 -3.439 1.00 7.59 C ATOM 877 CD2 TYR A 104 -4.481 -26.870 -2.391 1.00 7.51 C ATOM 878 CE1 TYR A 104 -4.609 -29.630 -2.555 1.00 7.53 C ATOM 879 CE2 TYR A 104 -5.277 -27.577 -1.500 1.00 7.55 C ATOM 880 CZ TYR A 104 -5.340 -28.955 -1.585 1.00 7.57 C ATOM 881 OH TYR A 104 -6.131 -29.660 -0.705 1.00 7.34 O ATOM 882 HH TYR A 104 -7.072 -29.369 -0.803 1.00 0.00 H ATOM 883 H TYR A 104 -1.004 -25.986 -2.666 1.00 0.00 H ATOM 884 N ARG A 105 -0.215 -25.690 -5.953 1.00 9.99 N ATOM 885 CA ARG A 105 0.389 -25.264 -7.224 1.00 10.67 C ATOM 886 C ARG A 105 1.580 -26.128 -7.656 1.00 10.28 C ATOM 887 O ARG A 105 1.901 -26.185 -8.848 1.00 10.39 O ATOM 888 CB ARG A 105 0.826 -23.793 -7.154 1.00 11.58 C ATOM 889 CG ARG A 105 -0.334 -22.811 -7.064 1.00 12.78 C ATOM 890 CD ARG A 105 0.041 -21.405 -7.525 1.00 14.54 C ATOM 891 NE ARG A 105 0.448 -20.524 -6.423 1.00 15.61 N ATOM 892 CZ ARG A 105 -0.367 -19.753 -5.692 1.00 16.43 C ATOM 893 NH1 ARG A 105 -1.689 -19.722 -5.899 1.00 16.31 N ATOM 894 NH2 ARG A 105 0.151 -18.997 -4.722 1.00 16.86 N ATOM 895 HE ARG A 105 1.461 -20.496 -6.189 1.00 0.00 H ATOM 896 HH12 ARG A 105 -2.293 -19.111 -5.313 1.00 0.00 H ATOM 897 HH11 ARG A 105 -2.112 -20.308 -6.646 1.00 0.00 H ATOM 898 HH22 ARG A 105 -0.470 -18.393 -4.146 1.00 0.00 H ATOM 899 HH21 ARG A 105 1.175 -19.012 -4.542 1.00 0.00 H ATOM 900 H ARG A 105 -0.155 -25.056 -5.131 1.00 0.00 H ATOM 901 N ASN A 106 2.218 -26.792 -6.691 1.00 9.69 N ATOM 902 CA ASN A 106 3.404 -27.616 -6.933 1.00 9.40 C ATOM 903 C ASN A 106 3.139 -29.128 -6.925 1.00 8.67 C ATOM 904 O ASN A 106 4.064 -29.920 -6.731 1.00 8.56 O ATOM 905 CB ASN A 106 4.468 -27.243 -5.903 1.00 9.67 C ATOM 906 CG ASN A 106 4.881 -25.791 -6.014 1.00 9.91 C ATOM 907 OD1 ASN A 106 5.713 -25.433 -6.854 1.00 10.04 O ATOM 908 ND2 ASN A 106 4.288 -24.942 -5.180 1.00 9.58 N ATOM 909 HD22 ASN A 106 3.593 -25.291 -4.489 1.00 0.00 H ATOM 910 HD21 ASN A 106 4.519 -23.929 -5.218 1.00 0.00 H ATOM 911 H ASN A 106 1.855 -26.721 -5.719 1.00 0.00 H ATOM 912 N LEU A 107 1.889 -29.524 -7.167 1.00 8.06 N ATOM 913 CA LEU A 107 1.508 -30.940 -7.192 1.00 7.53 C ATOM 914 C LEU A 107 0.279 -31.202 -8.066 1.00 7.00 C ATOM 915 O LEU A 107 -0.409 -30.269 -8.481 1.00 6.74 O ATOM 916 CB LEU A 107 1.271 -31.451 -5.765 1.00 7.55 C ATOM 917 CG LEU A 107 0.146 -30.833 -4.921 1.00 7.73 C ATOM 918 CD1 LEU A 107 -1.207 -31.451 -5.257 1.00 7.88 C ATOM 919 CD2 LEU A 107 0.432 -30.995 -3.432 1.00 7.15 C ATOM 920 H LEU A 107 1.159 -28.804 -7.344 1.00 0.00 H ATOM 921 N VAL A 108 0.042 -32.482 -8.350 1.00 6.11 N ATOM 922 CA VAL A 108 -1.162 -32.950 -9.032 1.00 5.48 C ATOM 923 C VAL A 108 -1.985 -33.735 -8.015 1.00 4.91 C ATOM 924 O VAL A 108 -1.461 -34.648 -7.374 1.00 5.16 O ATOM 925 CB VAL A 108 -0.811 -33.881 -10.214 1.00 5.59 C ATOM 926 CG1 VAL A 108 -2.069 -34.365 -10.925 1.00 5.23 C ATOM 927 CG2 VAL A 108 0.117 -33.178 -11.195 1.00 5.56 C ATOM 928 H VAL A 108 0.754 -33.187 -8.071 1.00 0.00 H ATOM 929 N VAL A 109 -3.259 -33.377 -7.858 1.00 4.03 N ATOM 930 CA VAL A 109 -4.159 -34.108 -6.965 1.00 3.38 C ATOM 931 C VAL A 109 -4.573 -35.417 -7.651 1.00 3.16 C ATOM 932 O VAL A 109 -4.855 -35.436 -8.853 1.00 2.99 O ATOM 933 CB VAL A 109 -5.388 -33.260 -6.565 1.00 3.16 C ATOM 934 CG1 VAL A 109 -6.346 -34.060 -5.696 1.00 2.95 C ATOM 935 CG2 VAL A 109 -4.942 -32.007 -5.826 1.00 3.00 C ATOM 936 H VAL A 109 -3.623 -32.557 -8.384 1.00 0.00 H ATOM 937 N VAL A 110 -4.592 -36.499 -6.870 1.00 2.86 N ATOM 938 CA VAL A 110 -4.812 -37.867 -7.366 1.00 2.38 C ATOM 939 C VAL A 110 -6.257 -38.337 -7.168 1.00 2.28 C ATOM 940 O VAL A 110 -6.816 -38.990 -8.047 1.00 2.19 O ATOM 941 CB VAL A 110 -3.863 -38.857 -6.650 1.00 2.18 C ATOM 942 CG1 VAL A 110 -3.966 -40.253 -7.252 1.00 2.12 C ATOM 943 CG2 VAL A 110 -2.431 -38.358 -6.717 1.00 2.04 C ATOM 944 H VAL A 110 -4.442 -36.368 -5.849 1.00 0.00 H ATOM 945 N ASN A 111 -6.845 -38.012 -6.014 1.00 2.35 N ATOM 946 CA ASN A 111 -8.205 -38.442 -5.655 1.00 2.35 C ATOM 947 C ASN A 111 -9.108 -37.282 -5.237 1.00 2.38 C ATOM 948 O ASN A 111 -8.763 -36.106 -5.404 1.00 2.28 O ATOM 949 CB ASN A 111 -8.151 -39.503 -4.546 1.00 2.41 C ATOM 950 CG ASN A 111 -7.573 -38.975 -3.245 1.00 2.54 C ATOM 951 OD1 ASN A 111 -6.899 -37.940 -3.226 1.00 2.69 O ATOM 952 ND2 ASN A 111 -7.814 -39.700 -2.148 1.00 2.24 N ATOM 953 HD22 ASN A 111 -8.387 -40.565 -2.212 1.00 0.00 H ATOM 954 HD21 ASN A 111 -7.428 -39.399 -1.230 1.00 0.00 H ATOM 955 H ASN A 111 -6.316 -37.427 -5.336 1.00 0.00 H TER 956 ASN A 111 HETATM 957 O HOH 1 10.857 -15.689 11.976 1.00 19.89 O HETATM 958 O HOH 2 -0.452 -27.261 13.159 1.00 18.12 O HETATM 959 O HOH 3 2.920 -35.047 -10.920 1.00 27.41 O HETATM 960 O HOH 4 18.238 -19.077 13.144 1.00 15.42 O HETATM 961 O HOH 5 9.567 -42.110 2.017 1.00 17.47 O HETATM 962 O HOH 6 1.076 -15.449 5.527 1.00 16.96 O HETATM 963 O HOH 7 7.408 -31.926 10.920 1.00 8.57 O HETATM 964 O HOH 8 5.617 -37.189 -7.662 1.00 24.21 O HETATM 965 O HOH 9 13.851 -34.715 9.449 1.00 8.14 O HETATM 966 O HOH 10 17.482 -23.909 -1.229 1.00 23.08 O HETATM 967 O HOH 11 18.532 -21.792 2.978 1.00 9.91 O HETATM 968 O HOH 12 5.083 -44.017 -9.496 1.00 29.69 O HETATM 969 O HOH 13 20.186 -23.635 0.550 1.00 16.70 O HETATM 970 O HOH 14 -10.145 -37.986 2.500 1.00 23.35 O HETATM 971 O HOH 15 8.514 -28.528 -10.399 1.00 13.80 O HETATM 972 O HOH 16 0.519 -45.051 5.898 1.00 22.89 O HETATM 973 O HOH 17 20.226 -19.942 -2.977 1.00 20.26 O HETATM 974 O HOH 18 18.283 -28.218 0.527 1.00 19.71 O HETATM 975 O HOH 19 16.096 -33.433 8.073 1.00 19.41 O HETATM 976 O HOH 20 2.629 -31.589 10.283 1.00 21.00 O HETATM 977 O HOH 21 5.070 -23.049 -8.859 1.00 20.71 O HETATM 978 O HOH 22 -10.761 -21.743 4.239 1.00 29.94 O HETATM 979 O HOH 23 4.995 -43.754 -4.926 1.00 34.77 O HETATM 980 O HOH 24 -5.345 -18.390 5.675 1.00 21.64 O HETATM 981 O HOH 25 14.962 -40.359 -0.614 1.00 38.08 O HETATM 982 O HOH 26 17.188 -28.628 -2.077 1.00 34.25 O HETATM 983 C2 UNN A 27 -0.263 -26.500 8.294 1.00 0.07 C HETATM 984 C3 UNN A 27 -0.760 -27.752 8.614 1.00 -0.06 C HETATM 985 C4 UNN A 27 -0.184 -28.462 9.653 1.00 -0.07 C HETATM 986 C5 UNN A 27 0.884 -27.920 10.370 1.00 -0.06 C HETATM 987 C6 UNN A 27 1.397 -26.655 10.057 1.00 -0.01 C HETATM 988 C7 UNN A 27 2.567 -26.010 10.800 1.00 0.06 C HETATM 989 C9 UNN A 27 2.730 -26.346 12.307 1.00 0.03 C HETATM 990 C12 UNN A 27 4.180 -25.865 12.583 1.00 0.02 C HETATM 991 C14 UNN A 27 4.190 -24.457 13.191 1.00 -0.02 C HETATM 992 H20 UNN A 27 5.229 -24.144 13.375 1.00 0.03 H HETATM 993 H21 UNN A 27 3.635 -24.464 14.141 1.00 0.03 H HETATM 994 H22 UNN A 27 3.713 -23.753 12.493 1.00 0.03 H HETATM 995 N15 UNN A 27 4.871 -25.837 11.252 1.00 0.20 N HETATM 996 C16 UNN A 27 6.269 -26.315 11.232 1.00 -0.01 C HETATM 997 C17 UNN A 27 7.158 -25.255 11.829 1.00 -0.01 C HETATM 998 C18 UNN A 27 7.254 -24.026 11.194 1.00 -0.07 C HETATM 999 C19 UNN A 27 8.063 -23.034 11.719 1.00 -0.08 C HETATM 1000 C20 UNN A 27 8.779 -23.264 12.886 1.00 -0.04 C HETATM 1001 C21 UNN A 27 8.695 -24.504 13.534 1.00 0.08 C HETATM 1002 O22 UNN A 27 9.369 -24.774 14.697 1.00 -0.32 O HETATM 1003 C23 UNN A 27 10.703 -24.312 14.929 1.00 0.07 C HETATM 1004 C24 UNN A 27 11.225 -24.835 16.272 1.00 -0.04 C HETATM 1005 H12 UNN A 27 12.250 -24.471 16.434 1.00 0.03 H HETATM 1006 H13 UNN A 27 11.224 -25.935 16.263 1.00 0.03 H HETATM 1007 H14 UNN A 27 10.575 -24.475 17.083 1.00 0.03 H HETATM 1008 H10 UNN A 27 11.357 -24.672 14.121 1.00 0.06 H HETATM 1009 H11 UNN A 27 10.708 -23.212 14.942 1.00 0.06 H HETATM 1010 C25 UNN A 27 7.871 -25.493 12.994 1.00 -0.03 C HETATM 1011 H25 UNN A 27 7.788 -26.454 13.489 1.00 0.05 H HETATM 1012 H24 UNN A 27 9.406 -22.481 13.298 1.00 0.05 H HETATM 1013 H9 UNN A 27 8.138 -22.076 11.218 1.00 0.06 H HETATM 1014 H8 UNN A 27 6.694 -23.842 10.284 1.00 0.05 H HETATM 1015 H6 UNN A 27 6.351 -27.240 11.822 1.00 0.10 H HETATM 1016 H7 UNN A 27 6.576 -26.513 10.194 1.00 0.10 H HETATM 1017 C26 UNN A 27 3.947 -26.415 10.245 1.00 0.08 C HETATM 1018 C27 UNN A 27 4.202 -25.803 8.899 1.00 0.02 C HETATM 1019 C33 UNN A 27 4.427 -26.870 8.031 1.00 0.10 C HETATM 1020 C32 UNN A 27 4.697 -26.614 6.686 1.00 0.00 C HETATM 1021 C30 UNN A 27 4.734 -25.315 6.226 1.00 0.06 C HETATM 1022 C29 UNN A 27 4.506 -24.258 7.092 1.00 -0.03 C HETATM 1023 C28 UNN A 27 4.245 -24.502 8.431 1.00 -0.05 C HETATM 1024 H26 UNN A 27 4.075 -23.675 9.111 1.00 0.08 H HETATM 1025 H27 UNN A 27 4.532 -23.239 6.722 1.00 0.06 H HETATM 1026 CL2 UNN A 27 5.067 -25.006 4.559 1.00 -0.05 CL HETATM 1027 H15 UNN A 27 4.878 -27.436 6.003 1.00 0.06 H HETATM 1028 N34 UNN A 27 4.352 -28.073 8.724 1.00 -0.22 N HETATM 1029 C35 UNN A 27 4.092 -27.900 10.030 1.00 0.26 C HETATM 1030 O36 UNN A 27 3.976 -28.783 10.850 1.00 -0.31 O HETATM 1031 H28 UNN A 27 4.478 -28.968 8.297 1.00 0.24 H HETATM 1032 H23 UNN A 27 4.949 -24.861 11.011 1.00 0.20 H HETATM 1033 H5 UNN A 27 4.687 -26.563 13.265 1.00 0.09 H HETATM 1034 N11 UNN A 27 1.744 -25.639 13.139 1.00 0.23 N HETATM 1035 H17 UNN A 27 0.820 -25.981 12.928 1.00 0.20 H HETATM 1036 H18 UNN A 27 1.789 -24.651 12.946 1.00 0.20 H HETATM 1037 H19 UNN A 27 1.948 -25.801 14.113 1.00 0.20 H HETATM 1038 H16 UNN A 27 2.635 -27.428 12.482 1.00 0.09 H HETATM 1039 H4 UNN A 27 2.437 -24.923 10.696 1.00 0.04 H HETATM 1040 C37 UNN A 27 0.804 -25.951 9.001 1.00 0.15 C HETATM 1041 F38 UNN A 27 1.242 -24.722 8.636 1.00 -0.19 F HETATM 1042 H3 UNN A 27 1.323 -28.488 11.182 1.00 0.05 H HETATM 1043 H2 UNN A 27 -0.564 -29.444 9.911 1.00 0.06 H HETATM 1044 H1 UNN A 27 -1.590 -28.171 8.057 1.00 0.06 H HETATM 1045 CL1 UNN A 27 -0.959 -25.591 6.996 1.00 -0.07 CL CONECT 1 2 8 9 10 CONECT 8 1 CONECT 9 1 CONECT 10 1 CONECT 983 984 1040 1045 CONECT 984 983 985 1044 CONECT 985 984 986 1043 CONECT 986 985 987 1042 CONECT 987 986 988 1040 CONECT 988 987 989 1017 1039 CONECT 989 988 990 1034 1038 CONECT 990 989 991 995 1033 CONECT 991 990 992 993 994 CONECT 992 991 CONECT 993 991 CONECT 994 991 CONECT 995 990 996 1017 1032 CONECT 996 995 997 1015 1016 CONECT 997 996 998 1010 CONECT 998 997 999 1014 CONECT 999 998 1000 1013 CONECT 1000 999 1001 1012 CONECT 1001 1000 1002 1010 CONECT 1002 1001 1003 CONECT 1003 1002 1004 1008 1009 CONECT 1004 1003 1005 1006 1007 CONECT 1005 1004 CONECT 1006 1004 CONECT 1007 1004 CONECT 1008 1003 CONECT 1009 1003 CONECT 1010 997 1001 1011 CONECT 1011 1010 CONECT 1012 1000 CONECT 1013 999 CONECT 1014 998 CONECT 1015 996 CONECT 1016 996 CONECT 1017 988 995 1018 1029 CONECT 1018 1017 1019 1023 CONECT 1019 1018 1020 1028 CONECT 1020 1019 1021 1027 CONECT 1021 1020 1022 1026 CONECT 1022 1021 1023 1025 CONECT 1023 1018 1022 1024 CONECT 1024 1023 CONECT 1025 1022 CONECT 1026 1021 CONECT 1027 1020 CONECT 1028 1019 1029 1031 CONECT 1029 1017 1028 1030 CONECT 1030 1029 CONECT 1031 1028 CONECT 1032 995 CONECT 1033 990 CONECT 1034 989 1035 1036 1037 CONECT 1035 1034 CONECT 1036 1034 CONECT 1037 1034 CONECT 1038 989 CONECT 1039 988 CONECT 1040 983 987 1041 CONECT 1041 1040 CONECT 1042 986 CONECT 1043 985 CONECT 1044 984 CONECT 1045 983 MASTER 0 0 0 0 0 0 0 0 1044 1 67 8 END
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Related entries of code: 5lay
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
1rv1
RCSB PDB
PDBbind
85aa, >1RV1_1|Chains... at 98%
1t4e
RCSB PDB
PDBbind
96aa, >1T4E_1|Chains... at 98%
2axi
RCSB PDB
PDBbind
115aa, >2AXI_1|Chain... at 95%
2gv2
RCSB PDB
PDBbind
110aa, >2GV2_1|Chain... at 99%
2lzg
RCSB PDB
PDBbind
125aa, >2LZG_1|Chain... at 100%
3jzk
RCSB PDB
PDBbind
96aa, >3JZK_1|Chain... at 98%
3lbk
RCSB PDB
PDBbind
95aa, >3LBK_1|Chain... at 97%
3lbl
RCSB PDB
PDBbind
95aa, >3LBL_1|Chains... at 98%
3lnz
RCSB PDB
PDBbind
85aa, >3LNZ_1|Chains... at 100%
3tu1
RCSB PDB
PDBbind
108aa, >3TU1_1|Chain... at 100%
3vbg
RCSB PDB
PDBbind
85aa, >3VBG_1|Chains... at 98%
3vzv
RCSB PDB
PDBbind
87aa, >3VZV_1|Chains... at 96%
3w69
RCSB PDB
PDBbind
87aa, >3W69_1|Chains... at 96%
4dij
RCSB PDB
PDBbind
96aa, >4DIJ_1|Chains... at 97%
4ere
RCSB PDB
PDBbind
96aa, >4ERE_1|Chains... at 98%
4erf
RCSB PDB
PDBbind
96aa, >4ERF_1|Chains... at 98%
4hbm
RCSB PDB
PDBbind
120aa, >4HBM_1|Chains... at 100%
4hg7
RCSB PDB
PDBbind
97aa, >4HG7_1|Chain... at 93%
4jv7
RCSB PDB
PDBbind
96aa, >4JV7_1|Chain... at 97%
4jv9
RCSB PDB
PDBbind
96aa, >4JV9_1|Chain... at 97%
4jve
RCSB PDB
PDBbind
96aa, >4JVE_1|Chain... at 97%
4jwr
RCSB PDB
PDBbind
95aa, >4JWR_1|Chains... at 100%
4mdn
RCSB PDB
PDBbind
94aa, >4MDN_1|Chain... at 98%
4mdq
RCSB PDB
PDBbind
86aa, >4MDQ_1|Chain... at 100%
4oas
RCSB PDB
PDBbind
96aa, >4OAS_1|Chains... at 98%
4oba
RCSB PDB
PDBbind
96aa, >4OBA_1|Chains... at 98%
4occ
RCSB PDB
PDBbind
96aa, >4OCC_1|Chains... at 98%
4ode
RCSB PDB
PDBbind
105aa, >4ODE_1|Chain... at 100%
4odf
RCSB PDB
PDBbind
105aa, >4ODF_1|Chain... at 100%
4ogn
RCSB PDB
PDBbind
105aa, >4OGN_1|Chain... at 100%
4ogt
RCSB PDB
PDBbind
105aa, >4OGT_1|Chain... at 100%
4ogv
RCSB PDB
PDBbind
95aa, >4OGV_1|Chains... at 100%
4oq3
RCSB PDB
PDBbind
96aa, >4OQ3_1|Chains... at 97%
4qo4
RCSB PDB
PDBbind
96aa, >4QO4_1|Chain... at 98%
4qoc
RCSB PDB
PDBbind
96aa, >4QOC_1|Chains... at 98%
4wt2
RCSB PDB
PDBbind
105aa, >4WT2_1|Chain... at 100%
4zfi
RCSB PDB
PDBbind
97aa, >4ZFI_1|Chains... at 98%
4zgk
RCSB PDB
PDBbind
98aa, >4ZGK_1|Chains... at 98%
4zyc
RCSB PDB
PDBbind
96aa, >4ZYC_1|Chains... at 97%
4zyf
RCSB PDB
PDBbind
96aa, >4ZYF_1|Chain... at 98%
4zyi
RCSB PDB
PDBbind
96aa, >4ZYI_1|Chain... at 98%
5hmh
RCSB PDB
PDBbind
101aa, >5HMH_1|Chains... at 93%
5hmi
RCSB PDB
PDBbind
104aa, >5HMI_1|Chains... at 93%
5hmk
RCSB PDB
PDBbind
109aa, >5HMK_1|Chains... at 98%
5j7f
RCSB PDB
PDBbind
125aa, >5J7F_1|Chains... at 100%
5j7g
RCSB PDB
PDBbind
109aa, >5J7G_1|Chains... at 99%
5lav
RCSB PDB
PDBbind
93aa, >5LAV_1|Chain... at 100%
5law
RCSB PDB
PDBbind
94aa, >5LAW_1|Chain... at 100%
5laz
RCSB PDB
PDBbind
94aa, >5LAZ_1|Chain... at 100%
5trf
RCSB PDB
PDBbind
109aa, >5TRF_1|Chains... at 100%
6ggn
RCSB PDB
PDBbind
96aa, >6GGN_1|Chain... at 98%
6i3s
RCSB PDB
PDBbind
94aa, >6I3S_1|Chain... at 100%
6q9o
RCSB PDB
PDBbind
96aa, >6Q9O_1|Chains... at 98%
6q9l
RCSB PDB
PDBbind
96aa, >6Q9L_1|Chains... at 98%
6q9h
RCSB PDB
PDBbind
96aa, >6Q9H_1|Chain... at 98%
6q96
RCSB PDB
PDBbind
96aa, >6Q96_1|Chains... at 98%
6im9
RCSB PDB
PDBbind
122aa, >6IM9_2|Chain... at 98%
5oai
RCSB PDB
PDBbind
97aa, >5OAI_1|Chain... at 98%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
5lay
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase Mdm2
Ligand Name
6SS
EC.Number
E.C.6.3.2
Resolution
2.71(Å)
Affinity (Kd/Ki/IC50)
IC50=34nM
Release Year
2016
Protein/NA Sequence
Check fasta file
Primary Reference
(2016) J. Med. Chem. Vol. 59: pp. 10147-10162
Ligand Properties
Formula
C
2
7
H
2
8
Cl
2
FN
3
O
2
Molecular Weight
516.435
Exact Mass
515.154
No. of atoms
63
No. of bonds
67
Polar Surface Area
70.41
LOGP Value
5.03 (
Computed with XLOGP3
)
5.27 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 1
No. of Rotatable Bonds: 5
No. of Nitrogen and Oxygen Atoms: 5
No. of Rings: 5
Canonical SMILES
CCOc1cccc(c1)C[N@@H+]1[C@@H](C)[C@H]([C@@H]([C@@]21C(=O)Nc1c2ccc(c1)Cl)c1cccc(c1F)Cl)[NH3+]
InChI String
InChI=1S/C27H26Cl2FN3O2/c1-3-35-18-7-4-6-16(12-18)14-33-15(2)25(31)23(19-8-5-9-21(29)24(19)30)27(33)20-11-10-17(28)13-22(20)32-26(27)34/h4-13,15,23,25H,3,14,31H2,1-2H3,(H,32,34)/p+2/t15-,23-,25+,27+/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q00987
Entrez Gene ID
NCBI Entrez Gene ID:
4193
ASD
Information of known allosteric effects of PDB entries
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