Browse entries in the PDBbind-CN Database
HEADER 4RXZ_COMPLEX COMPND 4RXZ_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 84 ASN GLN VAL ARG PRO LYS LEU PRO LEU LEU LYS ILE LEU SEQRES 2 A 84 HIS ALA ALA GLY ALA GLN GLY GLU MET PHE THR VAL LYS SEQRES 3 A 84 GLU VAL MET HIS TYR LEU GLY GLN TYR ILE MET VAL LYS SEQRES 4 A 84 GLN LEU TYR ASP GLN GLN GLU GLN HIS MET VAL TYR CYS SEQRES 5 A 84 GLY GLY ASP LEU LEU GLY GLU LEU LEU GLY ARG GLN SER SEQRES 6 A 84 PHE SER VAL LYS ASP PRO SER PRO LEU PTR ASP MET LEU SEQRES 7 A 84 ARG LYS ASN LEU VAL THR HET PTR A 99 17 HET THR A 150 181 ATOM 1 N ASN A 25 17.650 28.762 -9.840 1.00 59.14 N ATOM 2 CA ASN A 25 16.141 28.695 -10.030 1.00 56.73 C ATOM 3 C ASN A 25 15.430 28.365 -8.708 1.00 51.13 C ATOM 4 O ASN A 25 16.077 27.850 -7.763 1.00 42.50 O ATOM 5 CB ASN A 25 15.739 27.672 -11.131 1.00 56.85 C ATOM 6 CG ASN A 25 15.731 28.276 -12.552 1.00 61.63 C ATOM 7 OD1 ASN A 25 14.946 27.849 -13.408 1.00 59.96 O ATOM 8 ND2 ASN A 25 16.598 29.262 -12.806 1.00 58.47 N ATOM 9 HD22 ASN A 25 17.242 29.593 -12.060 1.00 0.00 H ATOM 10 HD21 ASN A 25 16.628 29.697 -13.750 1.00 0.00 H ATOM 11 HN3 ASN A 25 17.996 27.843 -9.496 1.00 0.00 H ATOM 12 HN2 ASN A 25 17.878 29.502 -9.146 1.00 0.00 H ATOM 13 HN1 ASN A 25 18.103 28.986 -10.749 1.00 0.00 H ATOM 14 N GLN A 26 14.129 28.657 -8.647 1.00 38.19 N ATOM 15 CA GLN A 26 13.324 28.400 -7.430 1.00 41.95 C ATOM 16 C GLN A 26 12.112 27.523 -7.703 1.00 42.74 C ATOM 17 O GLN A 26 11.532 27.596 -8.773 1.00 40.52 O ATOM 18 CB GLN A 26 12.865 29.708 -6.801 1.00 34.22 C ATOM 19 CG GLN A 26 13.996 30.460 -6.100 1.00 33.28 C ATOM 20 CD GLN A 26 13.537 31.534 -5.129 1.00 33.46 C ATOM 21 OE1 GLN A 26 12.393 31.562 -4.652 1.00 38.95 O ATOM 22 NE2 GLN A 26 14.439 32.447 -4.826 1.00 38.78 N ATOM 23 HE22 GLN A 26 15.391 32.396 -5.243 1.00 0.00 H ATOM 24 HE21 GLN A 26 14.199 33.218 -4.170 1.00 0.00 H ATOM 25 H GLN A 26 13.667 29.077 -9.478 1.00 0.00 H ATOM 26 N VAL A 27 11.717 26.703 -6.716 1.00 35.65 N ATOM 27 CA VAL A 27 10.611 25.758 -6.865 1.00 32.52 C ATOM 28 C VAL A 27 9.501 26.031 -5.844 1.00 29.92 C ATOM 29 O VAL A 27 9.704 26.788 -4.875 1.00 27.32 O ATOM 30 CB VAL A 27 11.117 24.325 -6.667 1.00 34.42 C ATOM 31 CG1 VAL A 27 12.166 23.963 -7.695 1.00 40.27 C ATOM 32 CG2 VAL A 27 11.691 24.151 -5.274 1.00 32.89 C ATOM 33 H VAL A 27 12.219 26.742 -5.806 1.00 0.00 H ATOM 34 N ARG A 28 8.331 25.429 -6.070 1.00 29.11 N ATOM 35 CA ARG A 28 7.136 25.590 -5.286 1.00 27.86 C ATOM 36 C ARG A 28 6.717 24.255 -4.706 1.00 29.91 C ATOM 37 O ARG A 28 6.193 23.381 -5.403 1.00 29.38 O ATOM 38 CB ARG A 28 5.983 26.153 -6.124 1.00 36.71 C ATOM 39 CG ARG A 28 6.151 27.638 -6.397 1.00 42.26 C ATOM 40 CD ARG A 28 5.897 27.909 -7.883 1.00 51.48 C ATOM 41 NE ARG A 28 4.481 27.705 -8.138 1.00 46.74 N ATOM 42 CZ ARG A 28 3.928 27.353 -9.301 1.00 48.64 C ATOM 43 NH1 ARG A 28 4.648 27.128 -10.409 1.00 51.09 N ATOM 44 NH2 ARG A 28 2.612 27.220 -9.318 1.00 44.23 N ATOM 45 HE ARG A 28 3.835 27.847 -7.336 1.00 0.00 H ATOM 46 HH12 ARG A 28 4.172 26.856 -11.292 1.00 0.00 H ATOM 47 HH11 ARG A 28 5.683 27.226 -10.385 1.00 0.00 H ATOM 48 HH22 ARG A 28 2.128 26.947 -10.197 1.00 0.00 H ATOM 49 HH21 ARG A 28 2.061 27.388 -8.452 1.00 0.00 H ATOM 50 H ARG A 28 8.279 24.786 -6.886 1.00 0.00 H ATOM 51 N PRO A 29 6.961 24.081 -3.405 1.00 25.93 N ATOM 52 CA PRO A 29 6.520 22.858 -2.803 1.00 25.95 C ATOM 53 C PRO A 29 5.032 22.727 -2.724 1.00 26.55 C ATOM 54 O PRO A 29 4.350 23.663 -2.332 1.00 29.66 O ATOM 55 CB PRO A 29 7.083 22.963 -1.385 1.00 24.48 C ATOM 56 CG PRO A 29 8.297 23.767 -1.524 1.00 27.41 C ATOM 57 CD PRO A 29 7.905 24.813 -2.559 1.00 27.42 C ATOM 58 N LYS A 30 4.533 21.518 -3.011 1.00 26.21 N ATOM 59 CA LYS A 30 3.171 21.169 -2.727 1.00 26.95 C ATOM 60 C LYS A 30 2.815 21.225 -1.239 1.00 27.76 C ATOM 61 O LYS A 30 3.677 21.083 -0.344 1.00 27.35 O ATOM 62 CB LYS A 30 2.869 19.793 -3.308 1.00 29.11 C ATOM 63 CG LYS A 30 2.869 19.886 -4.841 1.00 31.58 C ATOM 64 CD LYS A 30 2.313 18.619 -5.496 1.00 33.64 C ATOM 65 CE LYS A 30 2.796 18.484 -6.925 1.00 38.65 C ATOM 66 NZ LYS A 30 2.201 17.237 -7.498 1.00 38.87 N ATOM 67 HZ1 LYS A 30 2.508 16.418 -6.936 1.00 0.00 H ATOM 68 HZ2 LYS A 30 1.164 17.307 -7.474 1.00 0.00 H ATOM 69 HZ3 LYS A 30 2.519 17.123 -8.481 1.00 0.00 H ATOM 70 H LYS A 30 5.153 20.810 -3.454 1.00 0.00 H ATOM 71 N LEU A 31 1.527 21.378 -0.942 1.00 28.07 N ATOM 72 CA LEU A 31 1.069 21.594 0.477 1.00 28.61 C ATOM 73 C LEU A 31 1.712 20.731 1.604 1.00 27.05 C ATOM 74 O LEU A 31 2.239 21.304 2.568 1.00 26.61 O ATOM 75 CB LEU A 31 -0.462 21.398 0.564 1.00 32.17 C ATOM 76 CG LEU A 31 -1.067 21.500 1.978 1.00 35.90 C ATOM 77 CD1 LEU A 31 -1.170 22.984 2.274 1.00 38.28 C ATOM 78 CD2 LEU A 31 -2.384 20.732 2.131 1.00 40.75 C ATOM 79 H LEU A 31 0.822 21.348 -1.706 1.00 0.00 H ATOM 80 N PRO A 32 1.619 19.395 1.532 1.00 25.23 N ATOM 81 CA PRO A 32 2.145 18.655 2.664 1.00 24.71 C ATOM 82 C PRO A 32 3.653 18.862 2.813 1.00 22.32 C ATOM 83 O PRO A 32 4.109 18.925 3.999 1.00 23.14 O ATOM 84 CB PRO A 32 1.784 17.196 2.338 1.00 25.54 C ATOM 85 CG PRO A 32 1.687 17.199 0.878 1.00 25.50 C ATOM 86 CD PRO A 32 0.991 18.463 0.575 1.00 27.02 C ATOM 87 N LEU A 33 4.386 19.001 1.704 1.00 22.71 N ATOM 88 CA LEU A 33 5.830 19.346 1.775 1.00 23.45 C ATOM 89 C LEU A 33 6.010 20.758 2.325 1.00 21.67 C ATOM 90 O LEU A 33 6.835 21.011 3.201 1.00 20.71 O ATOM 91 CB LEU A 33 6.575 19.220 0.461 1.00 22.79 C ATOM 92 CG LEU A 33 8.093 19.500 0.508 1.00 23.02 C ATOM 93 CD1 LEU A 33 8.779 18.608 1.556 1.00 22.14 C ATOM 94 CD2 LEU A 33 8.729 19.198 -0.835 1.00 22.65 C ATOM 95 H LEU A 33 3.938 18.865 0.775 1.00 0.00 H ATOM 96 N LEU A 34 5.202 21.704 1.893 1.00 22.07 N ATOM 97 CA LEU A 34 5.336 23.033 2.414 1.00 22.69 C ATOM 98 C LEU A 34 5.067 23.060 3.949 1.00 21.32 C ATOM 99 O LEU A 34 5.760 23.790 4.694 1.00 23.33 O ATOM 100 CB LEU A 34 4.356 23.998 1.718 1.00 26.03 C ATOM 101 CG LEU A 34 4.641 25.474 1.903 1.00 30.60 C ATOM 102 CD1 LEU A 34 5.965 25.842 1.303 1.00 30.60 C ATOM 103 CD2 LEU A 34 3.521 26.283 1.256 1.00 35.91 C ATOM 104 H LEU A 34 4.474 21.489 1.182 1.00 0.00 H ATOM 105 N LYS A 35 4.101 22.273 4.424 1.00 21.60 N ATOM 106 CA LYS A 35 3.805 22.191 5.853 1.00 22.44 C ATOM 107 C LYS A 35 5.027 21.686 6.648 1.00 24.25 C ATOM 108 O LYS A 35 5.289 22.207 7.727 1.00 23.91 O ATOM 109 CB LYS A 35 2.634 21.297 6.111 1.00 27.02 C ATOM 110 CG LYS A 35 1.315 21.871 5.609 1.00 28.98 C ATOM 111 CD LYS A 35 0.785 22.993 6.489 1.00 35.21 C ATOM 112 CE LYS A 35 -0.627 23.506 6.077 1.00 35.18 C ATOM 113 NZ LYS A 35 -0.772 24.858 6.679 1.00 38.97 N ATOM 114 HZ1 LYS A 35 -0.687 24.787 7.713 1.00 0.00 H ATOM 115 HZ2 LYS A 35 -0.026 25.482 6.311 1.00 0.00 H ATOM 116 HZ3 LYS A 35 -1.704 25.248 6.432 1.00 0.00 H ATOM 117 H LYS A 35 3.542 21.701 3.759 1.00 0.00 H ATOM 118 N ILE A 36 5.698 20.684 6.108 1.00 20.66 N ATOM 119 CA ILE A 36 6.998 20.144 6.682 1.00 19.77 C ATOM 120 C ILE A 36 8.076 21.250 6.764 1.00 20.63 C ATOM 121 O ILE A 36 8.704 21.509 7.854 1.00 21.62 O ATOM 122 CB ILE A 36 7.429 18.889 5.921 1.00 20.87 C ATOM 123 CG1 ILE A 36 6.520 17.726 6.378 1.00 22.63 C ATOM 124 CG2 ILE A 36 8.929 18.596 6.148 1.00 21.22 C ATOM 125 CD1 ILE A 36 6.682 16.503 5.527 1.00 27.79 C ATOM 126 H ILE A 36 5.318 20.242 5.247 1.00 0.00 H ATOM 127 N LEU A 37 8.273 21.972 5.672 1.00 19.17 N ATOM 128 CA LEU A 37 9.314 23.003 5.626 1.00 19.51 C ATOM 129 C LEU A 37 9.007 24.158 6.597 1.00 20.34 C ATOM 130 O LEU A 37 9.851 24.613 7.321 1.00 21.38 O ATOM 131 CB LEU A 37 9.470 23.559 4.229 1.00 21.29 C ATOM 132 CG LEU A 37 9.732 22.546 3.123 1.00 20.90 C ATOM 133 CD1 LEU A 37 9.901 23.290 1.778 1.00 24.04 C ATOM 134 CD2 LEU A 37 10.972 21.677 3.480 1.00 21.81 C ATOM 135 H LEU A 37 7.680 21.805 4.834 1.00 0.00 H ATOM 136 N HIS A 38 7.729 24.561 6.671 1.00 20.29 N ATOM 137 CA HIS A 38 7.338 25.590 7.575 1.00 22.82 C ATOM 138 C HIS A 38 7.503 25.148 9.042 1.00 20.41 C ATOM 139 O HIS A 38 7.898 25.981 9.875 1.00 23.76 O ATOM 140 CB HIS A 38 5.890 25.935 7.363 1.00 23.32 C ATOM 141 CG HIS A 38 5.638 26.748 6.140 1.00 26.14 C ATOM 142 ND1 HIS A 38 4.342 27.046 5.727 1.00 30.68 N ATOM 143 CD2 HIS A 38 6.460 27.329 5.244 1.00 27.94 C ATOM 144 CE1 HIS A 38 4.394 27.805 4.641 1.00 31.13 C ATOM 145 NE2 HIS A 38 5.664 27.950 4.294 1.00 31.05 N ATOM 146 H HIS A 38 7.015 24.116 6.060 1.00 0.00 H ATOM 147 N ALA A 39 7.213 23.881 9.322 1.00 22.23 N ATOM 148 CA ALA A 39 7.447 23.323 10.645 1.00 23.38 C ATOM 149 C ALA A 39 8.919 23.401 11.057 1.00 23.91 C ATOM 150 O ALA A 39 9.228 23.520 12.264 1.00 27.04 O ATOM 151 CB ALA A 39 6.971 21.886 10.751 1.00 24.53 C ATOM 152 H ALA A 39 6.810 23.275 8.579 1.00 0.00 H ATOM 153 N ALA A 40 9.804 23.394 10.097 1.00 23.54 N ATOM 154 CA ALA A 40 11.226 23.564 10.350 1.00 22.43 C ATOM 155 C ALA A 40 11.737 25.001 10.272 1.00 23.88 C ATOM 156 O ALA A 40 12.957 25.234 10.362 1.00 25.59 O ATOM 157 CB ALA A 40 11.976 22.706 9.373 1.00 26.05 C ATOM 158 H ALA A 40 9.481 23.262 9.117 1.00 0.00 H ATOM 159 N GLY A 41 10.819 25.946 10.136 1.00 23.98 N ATOM 160 CA GLY A 41 11.159 27.383 10.201 1.00 23.07 C ATOM 161 C GLY A 41 11.206 28.124 8.895 1.00 25.82 C ATOM 162 O GLY A 41 11.531 29.327 8.864 1.00 25.87 O ATOM 163 H GLY A 41 9.829 25.669 9.979 1.00 0.00 H ATOM 164 N ALA A 42 10.899 27.464 7.791 1.00 24.12 N ATOM 165 CA ALA A 42 10.913 28.107 6.519 1.00 25.21 C ATOM 166 C ALA A 42 9.713 29.086 6.453 1.00 27.50 C ATOM 167 O ALA A 42 8.702 28.888 7.101 1.00 27.89 O ATOM 168 CB ALA A 42 10.788 27.057 5.401 1.00 26.60 C ATOM 169 H ALA A 42 10.643 26.458 7.852 1.00 0.00 H ATOM 170 N GLN A 43 9.896 30.138 5.657 1.00 31.31 N ATOM 171 CA GLN A 43 8.833 31.138 5.376 1.00 35.40 C ATOM 172 C GLN A 43 8.557 31.206 3.890 1.00 28.00 C ATOM 173 O GLN A 43 9.493 31.223 3.100 1.00 29.02 O ATOM 174 CB GLN A 43 9.318 32.549 5.775 1.00 37.70 C ATOM 175 CG GLN A 43 10.489 33.119 4.936 1.00 50.82 C ATOM 176 CD GLN A 43 10.145 34.286 3.959 1.00 63.70 C ATOM 177 OE1 GLN A 43 9.032 34.391 3.410 1.00 71.22 O ATOM 178 NE2 GLN A 43 11.130 35.167 3.736 1.00 67.43 N ATOM 179 HE22 GLN A 43 12.048 35.051 4.210 1.00 0.00 H ATOM 180 HE21 GLN A 43 10.976 35.966 3.089 1.00 0.00 H ATOM 181 H GLN A 43 10.827 30.266 5.211 1.00 0.00 H ATOM 182 N GLY A 44 7.302 31.337 3.506 1.00 33.68 N ATOM 183 CA GLY A 44 7.013 31.657 2.129 1.00 33.81 C ATOM 184 C GLY A 44 6.698 30.381 1.360 1.00 34.19 C ATOM 185 O GLY A 44 6.575 29.291 1.943 1.00 31.31 O ATOM 186 H GLY A 44 6.528 31.211 4.189 1.00 0.00 H ATOM 187 N GLU A 45 6.508 30.545 0.061 1.00 34.13 N ATOM 188 CA GLU A 45 5.996 29.476 -0.805 1.00 35.32 C ATOM 189 C GLU A 45 7.018 29.031 -1.851 1.00 28.51 C ATOM 190 O GLU A 45 6.841 27.958 -2.464 1.00 30.52 O ATOM 191 CB GLU A 45 4.672 29.918 -1.461 1.00 43.44 C ATOM 192 CG GLU A 45 3.675 30.557 -0.476 1.00 53.84 C ATOM 193 CD GLU A 45 3.819 32.102 -0.328 1.00 65.17 C ATOM 194 OE1 GLU A 45 4.128 32.787 -1.330 1.00 74.18 O ATOM 195 OE2 GLU A 45 3.594 32.662 0.784 1.00 68.96 O ATOM 196 H GLU A 45 6.730 31.468 -0.363 1.00 0.00 H ATOM 197 N MET A 46 8.102 29.803 -2.074 1.00 27.61 N ATOM 198 CA MET A 46 9.148 29.431 -3.047 1.00 27.20 C ATOM 199 C MET A 46 10.536 29.378 -2.463 1.00 25.97 C ATOM 200 O MET A 46 10.920 30.218 -1.681 1.00 28.68 O ATOM 201 CB MET A 46 9.144 30.428 -4.257 1.00 32.24 C ATOM 202 CG MET A 46 7.827 30.428 -4.987 1.00 35.63 C ATOM 203 SD MET A 46 7.866 31.279 -6.597 1.00 43.77 S ATOM 204 CE MET A 46 8.985 30.234 -7.518 1.00 38.00 C ATOM 205 H MET A 46 8.204 30.691 -1.542 1.00 0.00 H ATOM 206 N PHE A 47 11.309 28.430 -2.921 1.00 25.39 N ATOM 207 CA PHE A 47 12.610 28.135 -2.380 1.00 25.77 C ATOM 208 C PHE A 47 13.572 27.627 -3.450 1.00 26.20 C ATOM 209 O PHE A 47 13.160 26.944 -4.388 1.00 29.35 O ATOM 210 CB PHE A 47 12.369 27.002 -1.364 1.00 23.22 C ATOM 211 CG PHE A 47 11.453 27.363 -0.240 1.00 25.09 C ATOM 212 CD1 PHE A 47 11.895 28.099 0.846 1.00 26.95 C ATOM 213 CD2 PHE A 47 10.152 26.988 -0.272 1.00 24.05 C ATOM 214 CE1 PHE A 47 11.029 28.455 1.875 1.00 27.28 C ATOM 215 CE2 PHE A 47 9.270 27.358 0.717 1.00 26.85 C ATOM 216 CZ PHE A 47 9.689 28.106 1.786 1.00 27.52 C ATOM 217 H PHE A 47 10.966 27.858 -3.719 1.00 0.00 H ATOM 218 N THR A 48 14.867 27.857 -3.280 1.00 28.68 N ATOM 219 CA THR A 48 15.843 27.101 -4.038 1.00 32.36 C ATOM 220 C THR A 48 15.822 25.605 -3.563 1.00 32.40 C ATOM 221 O THR A 48 15.373 25.319 -2.433 1.00 30.12 O ATOM 222 CB THR A 48 17.248 27.623 -3.883 1.00 33.75 C ATOM 223 OG1 THR A 48 17.650 27.570 -2.484 1.00 35.75 O ATOM 224 CG2 THR A 48 17.290 29.071 -4.405 1.00 35.78 C ATOM 225 HG1 THR A 48 18.574 27.915 -2.394 1.00 0.00 H ATOM 226 H THR A 48 15.182 28.580 -2.602 1.00 0.00 H ATOM 227 N VAL A 49 16.245 24.693 -4.412 1.00 28.14 N ATOM 228 CA VAL A 49 16.311 23.269 -3.997 1.00 30.98 C ATOM 229 C VAL A 49 17.259 23.152 -2.814 1.00 33.64 C ATOM 230 O VAL A 49 16.979 22.440 -1.856 1.00 29.81 O ATOM 231 CB VAL A 49 16.747 22.343 -5.139 1.00 38.27 C ATOM 232 CG1 VAL A 49 16.921 20.917 -4.633 1.00 40.88 C ATOM 233 CG2 VAL A 49 15.706 22.352 -6.254 1.00 37.83 C ATOM 234 H VAL A 49 16.533 24.969 -5.372 1.00 0.00 H ATOM 235 N LYS A 50 18.360 23.890 -2.852 1.00 32.75 N ATOM 236 CA LYS A 50 19.260 23.977 -1.693 1.00 34.48 C ATOM 237 C LYS A 50 18.528 24.360 -0.385 1.00 29.16 C ATOM 238 O LYS A 50 18.746 23.762 0.670 1.00 27.50 O ATOM 239 CB LYS A 50 20.345 25.007 -2.013 1.00 38.04 C ATOM 240 CG LYS A 50 21.201 25.456 -0.858 1.00 44.86 C ATOM 241 CD LYS A 50 22.571 25.910 -1.409 1.00 50.66 C ATOM 242 CE LYS A 50 23.183 27.042 -0.594 1.00 53.10 C ATOM 243 NZ LYS A 50 22.814 27.028 0.841 1.00 56.26 N ATOM 244 HZ1 LYS A 50 21.781 27.110 0.933 1.00 0.00 H ATOM 245 HZ2 LYS A 50 23.132 26.136 1.271 1.00 0.00 H ATOM 246 HZ3 LYS A 50 23.270 27.829 1.323 1.00 0.00 H ATOM 247 H LYS A 50 18.591 24.417 -3.718 1.00 0.00 H ATOM 248 N GLU A 51 17.631 25.311 -0.412 1.00 27.62 N ATOM 249 CA GLU A 51 16.939 25.556 0.803 1.00 32.41 C ATOM 250 C GLU A 51 15.877 24.551 1.148 1.00 26.74 C ATOM 251 O GLU A 51 15.670 24.312 2.327 1.00 24.93 O ATOM 252 CB GLU A 51 16.503 26.948 0.966 1.00 43.12 C ATOM 253 CG GLU A 51 15.530 27.452 0.027 1.00 45.32 C ATOM 254 CD GLU A 51 15.781 28.949 -0.184 1.00 48.58 C ATOM 255 OE1 GLU A 51 16.783 29.548 0.247 1.00 54.75 O ATOM 256 OE2 GLU A 51 14.940 29.518 -0.791 1.00 32.68 O ATOM 257 H GLU A 51 17.436 25.857 -1.275 1.00 0.00 H ATOM 258 N VAL A 52 15.225 23.938 0.171 1.00 23.90 N ATOM 259 CA VAL A 52 14.339 22.839 0.488 1.00 24.38 C ATOM 260 C VAL A 52 15.136 21.750 1.242 1.00 25.09 C ATOM 261 O VAL A 52 14.654 21.197 2.239 1.00 23.32 O ATOM 262 CB VAL A 52 13.708 22.219 -0.780 1.00 24.32 C ATOM 263 CG1 VAL A 52 12.960 20.961 -0.412 1.00 23.76 C ATOM 264 CG2 VAL A 52 12.706 23.220 -1.417 1.00 24.21 C ATOM 265 H VAL A 52 15.349 24.244 -0.815 1.00 0.00 H ATOM 266 N MET A 53 16.306 21.394 0.706 1.00 22.13 N ATOM 267 CA MET A 53 17.159 20.399 1.373 1.00 22.84 C ATOM 268 C MET A 53 17.549 20.845 2.769 1.00 21.68 C ATOM 269 O MET A 53 17.544 19.996 3.672 1.00 21.45 O ATOM 270 CB MET A 53 18.400 20.040 0.523 1.00 25.83 C ATOM 271 CG MET A 53 18.012 19.265 -0.740 1.00 29.37 C ATOM 272 SD MET A 53 17.144 17.682 -0.522 1.00 34.06 S ATOM 273 CE MET A 53 18.372 16.665 0.272 1.00 34.65 C ATOM 274 H MET A 53 16.616 21.823 -0.189 1.00 0.00 H ATOM 275 N HIS A 54 17.886 22.119 2.958 1.00 18.94 N ATOM 276 CA HIS A 54 18.238 22.627 4.263 1.00 20.95 C ATOM 277 C HIS A 54 17.095 22.426 5.243 1.00 22.33 C ATOM 278 O HIS A 54 17.288 21.917 6.340 1.00 21.28 O ATOM 279 CB HIS A 54 18.668 24.105 4.198 1.00 22.35 C ATOM 280 CG HIS A 54 18.750 24.776 5.529 1.00 24.72 C ATOM 281 ND1 HIS A 54 19.852 24.641 6.343 1.00 30.45 N ATOM 282 CD2 HIS A 54 17.859 25.504 6.226 1.00 28.78 C ATOM 283 CE1 HIS A 54 19.644 25.288 7.481 1.00 32.72 C ATOM 284 NE2 HIS A 54 18.440 25.825 7.435 1.00 31.54 N ATOM 285 H HIS A 54 17.896 22.766 2.144 1.00 0.00 H ATOM 286 N TYR A 55 15.896 22.805 4.813 1.00 19.18 N ATOM 287 CA TYR A 55 14.774 22.744 5.748 1.00 21.30 C ATOM 288 C TYR A 55 14.332 21.307 5.998 1.00 19.26 C ATOM 289 O TYR A 55 13.873 21.017 7.079 1.00 18.73 O ATOM 290 CB TYR A 55 13.630 23.654 5.317 1.00 20.88 C ATOM 291 CG TYR A 55 13.970 25.089 5.636 1.00 23.13 C ATOM 292 CD1 TYR A 55 14.062 25.549 6.956 1.00 25.25 C ATOM 293 CD2 TYR A 55 14.218 25.990 4.603 1.00 27.89 C ATOM 294 CE1 TYR A 55 14.387 26.869 7.236 1.00 30.57 C ATOM 295 CE2 TYR A 55 14.513 27.293 4.877 1.00 29.53 C ATOM 296 CZ TYR A 55 14.595 27.717 6.180 1.00 29.90 C ATOM 297 OH TYR A 55 14.898 29.052 6.376 1.00 36.69 O ATOM 298 HH TYR A 55 14.202 29.613 5.951 1.00 0.00 H ATOM 299 H TYR A 55 15.760 23.136 3.837 1.00 0.00 H ATOM 300 N LEU A 56 14.478 20.405 5.043 1.00 17.74 N ATOM 301 CA LEU A 56 14.161 19.006 5.299 1.00 19.45 C ATOM 302 C LEU A 56 15.144 18.445 6.349 1.00 19.71 C ATOM 303 O LEU A 56 14.739 17.718 7.252 1.00 18.28 O ATOM 304 CB LEU A 56 14.334 18.202 4.013 1.00 24.63 C ATOM 305 CG LEU A 56 13.247 17.461 3.277 1.00 32.79 C ATOM 306 CD1 LEU A 56 11.850 17.676 3.864 1.00 30.45 C ATOM 307 CD2 LEU A 56 13.375 17.518 1.740 1.00 31.74 C ATOM 308 H LEU A 56 14.821 20.695 4.105 1.00 0.00 H ATOM 309 N GLY A 57 16.424 18.796 6.234 1.00 19.50 N ATOM 310 CA GLY A 57 17.373 18.399 7.301 1.00 18.75 C ATOM 311 C GLY A 57 17.047 18.989 8.666 1.00 18.51 C ATOM 312 O GLY A 57 17.109 18.305 9.709 1.00 18.24 O ATOM 313 H GLY A 57 16.752 19.339 5.410 1.00 0.00 H ATOM 314 N GLN A 58 16.724 20.284 8.706 1.00 17.89 N ATOM 315 CA GLN A 58 16.249 20.958 9.897 1.00 19.44 C ATOM 316 C GLN A 58 15.064 20.192 10.501 1.00 19.99 C ATOM 317 O GLN A 58 15.039 19.979 11.704 1.00 17.87 O ATOM 318 CB GLN A 58 15.872 22.417 9.703 1.00 21.83 C ATOM 319 CG GLN A 58 17.084 23.234 9.527 1.00 28.13 C ATOM 320 CD GLN A 58 17.867 23.357 10.857 1.00 22.77 C ATOM 321 OE1 GLN A 58 19.008 22.931 10.910 1.00 42.09 O ATOM 322 NE2 GLN A 58 17.263 23.909 11.869 1.00 25.66 N ATOM 323 HE22 GLN A 58 16.288 24.255 11.767 1.00 0.00 H ATOM 324 HE21 GLN A 58 17.756 24.004 12.780 1.00 0.00 H ATOM 325 H GLN A 58 16.819 20.840 7.832 1.00 0.00 H ATOM 326 N TYR A 59 14.087 19.823 9.660 1.00 17.95 N ATOM 327 CA TYR A 59 12.896 19.095 10.122 1.00 16.42 C ATOM 328 C TYR A 59 13.244 17.803 10.824 1.00 17.26 C ATOM 329 O TYR A 59 12.786 17.546 11.957 1.00 17.09 O ATOM 330 CB TYR A 59 11.925 18.836 8.971 1.00 16.52 C ATOM 331 CG TYR A 59 10.640 18.158 9.350 1.00 16.97 C ATOM 332 CD1 TYR A 59 9.537 18.880 9.795 1.00 19.36 C ATOM 333 CD2 TYR A 59 10.544 16.783 9.280 1.00 18.59 C ATOM 334 CE1 TYR A 59 8.351 18.282 10.089 1.00 18.54 C ATOM 335 CE2 TYR A 59 9.376 16.117 9.571 1.00 18.36 C ATOM 336 CZ TYR A 59 8.257 16.889 9.986 1.00 19.07 C ATOM 337 OH TYR A 59 7.080 16.266 10.292 1.00 21.79 O ATOM 338 HH TYR A 59 7.228 15.632 11.038 1.00 0.00 H ATOM 339 H TYR A 59 14.174 20.059 8.651 1.00 0.00 H ATOM 340 N ILE A 60 14.142 17.056 10.210 1.00 15.86 N ATOM 341 CA ILE A 60 14.561 15.761 10.780 1.00 16.06 C ATOM 342 C ILE A 60 15.225 15.971 12.142 1.00 17.70 C ATOM 343 O ILE A 60 15.018 15.182 13.081 1.00 18.21 O ATOM 344 CB ILE A 60 15.459 14.995 9.806 1.00 15.35 C ATOM 345 CG1 ILE A 60 14.602 14.555 8.579 1.00 17.94 C ATOM 346 CG2 ILE A 60 16.111 13.803 10.461 1.00 17.83 C ATOM 347 CD1 ILE A 60 15.350 14.189 7.288 1.00 17.60 C ATOM 348 H ILE A 60 14.559 17.383 9.315 1.00 0.00 H ATOM 349 N MET A 61 16.076 17.002 12.256 1.00 16.84 N ATOM 350 CA MET A 61 16.656 17.331 13.563 1.00 18.23 C ATOM 351 C MET A 61 15.685 17.787 14.618 1.00 18.74 C ATOM 352 O MET A 61 15.639 17.278 15.738 1.00 19.27 O ATOM 353 CB MET A 61 17.818 18.303 13.414 1.00 21.71 C ATOM 354 CG MET A 61 19.054 17.610 13.097 1.00 26.86 C ATOM 355 SD MET A 61 20.375 18.794 13.014 1.00 29.43 S ATOM 356 CE MET A 61 20.207 19.781 14.203 1.00 19.99 C ATOM 357 H MET A 61 16.324 17.567 11.419 1.00 0.00 H ATOM 358 N VAL A 62 14.827 18.758 14.250 1.00 17.33 N ATOM 359 CA VAL A 62 13.777 19.323 15.115 1.00 18.23 C ATOM 360 C VAL A 62 12.839 18.263 15.642 1.00 19.92 C ATOM 361 O VAL A 62 12.526 18.275 16.849 1.00 19.66 O ATOM 362 CB VAL A 62 13.032 20.468 14.377 1.00 21.42 C ATOM 363 CG1 VAL A 62 11.658 20.752 14.982 1.00 23.35 C ATOM 364 CG2 VAL A 62 13.933 21.701 14.313 1.00 20.25 C ATOM 365 H VAL A 62 14.912 19.136 13.285 1.00 0.00 H ATOM 366 N LYS A 63 12.453 17.348 14.797 1.00 17.74 N ATOM 367 CA LYS A 63 11.556 16.275 15.132 1.00 19.20 C ATOM 368 C LYS A 63 12.253 15.030 15.636 1.00 20.36 C ATOM 369 O LYS A 63 11.569 14.065 16.000 1.00 20.81 O ATOM 370 CB LYS A 63 10.644 15.988 13.964 1.00 21.15 C ATOM 371 CG LYS A 63 9.776 17.138 13.491 1.00 24.99 C ATOM 372 CD LYS A 63 8.439 17.407 14.164 1.00 30.28 C ATOM 373 CE LYS A 63 7.453 16.216 14.393 1.00 29.93 C ATOM 374 NZ LYS A 63 6.291 16.035 13.434 1.00 30.11 N ATOM 375 HZ1 LYS A 63 5.690 16.883 13.456 1.00 0.00 H ATOM 376 HZ2 LYS A 63 6.657 15.893 12.471 1.00 0.00 H ATOM 377 HZ3 LYS A 63 5.733 15.205 13.720 1.00 0.00 H ATOM 378 H LYS A 63 12.815 17.397 13.823 1.00 0.00 H ATOM 379 N GLN A 64 13.589 15.005 15.658 1.00 17.51 N ATOM 380 CA GLN A 64 14.333 13.937 16.243 1.00 19.72 C ATOM 381 C GLN A 64 13.999 12.644 15.603 1.00 19.23 C ATOM 382 O GLN A 64 13.795 11.595 16.301 1.00 19.74 O ATOM 383 CB GLN A 64 14.162 13.912 17.773 1.00 20.55 C ATOM 384 CG GLN A 64 14.586 15.248 18.349 1.00 21.14 C ATOM 385 CD GLN A 64 14.243 15.401 19.830 1.00 24.82 C ATOM 386 OE1 GLN A 64 13.945 14.413 20.550 1.00 25.87 O ATOM 387 NE2 GLN A 64 14.254 16.625 20.295 1.00 23.25 N ATOM 388 HE22 GLN A 64 14.506 17.417 19.669 1.00 0.00 H ATOM 389 HE21 GLN A 64 14.011 16.805 21.290 1.00 0.00 H ATOM 390 H GLN A 64 14.109 15.798 15.230 1.00 0.00 H ATOM 391 N LEU A 65 14.039 12.637 14.265 1.00 17.54 N ATOM 392 CA LEU A 65 13.722 11.391 13.497 1.00 17.19 C ATOM 393 C LEU A 65 14.881 10.428 13.188 1.00 18.49 C ATOM 394 O LEU A 65 14.649 9.260 12.770 1.00 20.12 O ATOM 395 CB LEU A 65 12.910 11.773 12.198 1.00 17.78 C ATOM 396 CG LEU A 65 11.617 12.572 12.425 1.00 19.67 C ATOM 397 CD1 LEU A 65 10.973 12.889 11.084 1.00 18.79 C ATOM 398 CD2 LEU A 65 10.677 11.735 13.276 1.00 19.64 C ATOM 399 H LEU A 65 14.293 13.506 13.753 1.00 0.00 H ATOM 400 N TYR A 66 16.099 10.904 13.338 1.00 17.80 N ATOM 401 CA TYR A 66 17.257 10.094 13.064 1.00 17.82 C ATOM 402 C TYR A 66 17.472 9.112 14.224 1.00 20.17 C ATOM 403 O TYR A 66 17.123 9.382 15.372 1.00 20.34 O ATOM 404 CB TYR A 66 18.498 10.972 12.799 1.00 18.84 C ATOM 405 CG TYR A 66 18.846 11.863 13.937 1.00 17.85 C ATOM 406 CD1 TYR A 66 19.671 11.425 14.995 1.00 18.56 C ATOM 407 CD2 TYR A 66 18.370 13.176 14.011 1.00 20.09 C ATOM 408 CE1 TYR A 66 19.989 12.270 16.043 1.00 21.18 C ATOM 409 CE2 TYR A 66 18.611 14.009 15.103 1.00 20.75 C ATOM 410 CZ TYR A 66 19.436 13.574 16.121 1.00 24.42 C ATOM 411 OH TYR A 66 19.631 14.452 17.187 1.00 25.12 O ATOM 412 HH TYR A 66 20.036 15.291 16.852 1.00 0.00 H ATOM 413 H TYR A 66 16.227 11.884 13.661 1.00 0.00 H ATOM 414 N ASP A 67 18.074 7.965 13.911 1.00 21.49 N ATOM 415 CA ASP A 67 18.501 6.993 14.934 1.00 22.34 C ATOM 416 C ASP A 67 19.657 7.509 15.747 1.00 21.56 C ATOM 417 O ASP A 67 20.618 8.072 15.197 1.00 23.66 O ATOM 418 CB ASP A 67 18.925 5.714 14.278 1.00 24.26 C ATOM 419 CG ASP A 67 19.203 4.598 15.310 1.00 26.39 C ATOM 420 OD1 ASP A 67 20.373 4.182 15.432 1.00 30.03 O ATOM 421 OD2 ASP A 67 18.268 4.234 16.032 1.00 30.88 O ATOM 422 H ASP A 67 18.249 7.748 12.909 1.00 0.00 H ATOM 423 N GLN A 68 19.598 7.342 17.074 1.00 23.36 N ATOM 424 CA GLN A 68 20.624 7.948 17.933 1.00 23.83 C ATOM 425 C GLN A 68 21.961 7.248 17.748 1.00 24.98 C ATOM 426 O GLN A 68 22.999 7.882 17.901 1.00 24.39 O ATOM 427 CB GLN A 68 20.227 7.884 19.416 1.00 28.31 C ATOM 428 H GLN A 68 18.828 6.785 17.496 1.00 0.00 H ATOM 429 N GLN A 69 21.929 5.931 17.467 1.00 24.78 N ATOM 430 CA GLN A 69 23.197 5.138 17.318 1.00 25.80 C ATOM 431 C GLN A 69 23.738 5.200 15.905 1.00 26.35 C ATOM 432 O GLN A 69 24.940 5.444 15.698 1.00 31.10 O ATOM 433 CB GLN A 69 22.991 3.669 17.823 1.00 31.46 C ATOM 434 H GLN A 69 21.012 5.455 17.351 1.00 0.00 H ATOM 435 N GLU A 70 22.865 5.053 14.917 1.00 23.44 N ATOM 436 CA GLU A 70 23.294 5.017 13.504 1.00 24.60 C ATOM 437 C GLU A 70 22.719 6.262 12.822 1.00 22.18 C ATOM 438 O GLU A 70 21.617 6.181 12.260 1.00 22.06 O ATOM 439 CB GLU A 70 22.793 3.758 12.812 1.00 26.99 C ATOM 440 H GLU A 70 21.854 4.961 15.143 1.00 0.00 H ATOM 441 N GLN A 71 23.427 7.397 12.882 1.00 22.52 N ATOM 442 CA GLN A 71 22.724 8.659 12.661 1.00 20.37 C ATOM 443 C GLN A 71 22.482 9.046 11.225 1.00 21.15 C ATOM 444 O GLN A 71 21.810 10.068 10.956 1.00 21.18 O ATOM 445 CB GLN A 71 23.343 9.797 13.449 1.00 20.41 C ATOM 446 CG GLN A 71 23.431 9.529 14.898 1.00 19.83 C ATOM 447 CD GLN A 71 23.592 10.780 15.736 1.00 21.45 C ATOM 448 OE1 GLN A 71 23.706 11.894 15.215 1.00 22.08 O ATOM 449 NE2 GLN A 71 23.510 10.618 17.047 1.00 20.85 N ATOM 450 HE22 GLN A 71 23.415 9.663 17.448 1.00 0.00 H ATOM 451 HE21 GLN A 71 23.541 11.446 17.676 1.00 0.00 H ATOM 452 H GLN A 71 24.448 7.381 13.080 1.00 0.00 H ATOM 453 N HIS A 72 22.921 8.219 10.270 1.00 19.28 N ATOM 454 CA HIS A 72 22.485 8.348 8.891 1.00 20.63 C ATOM 455 C HIS A 72 21.078 7.778 8.644 1.00 19.03 C ATOM 456 O HIS A 72 20.524 7.989 7.554 1.00 20.30 O ATOM 457 CB HIS A 72 23.471 7.685 7.930 1.00 20.33 C ATOM 458 CG HIS A 72 23.649 6.248 8.167 1.00 21.80 C ATOM 459 ND1 HIS A 72 22.948 5.281 7.472 1.00 23.84 N ATOM 460 CD2 HIS A 72 24.413 5.590 9.068 1.00 24.32 C ATOM 461 CE1 HIS A 72 23.280 4.085 7.936 1.00 25.20 C ATOM 462 NE2 HIS A 72 24.153 4.248 8.922 1.00 26.90 N ATOM 463 H HIS A 72 23.591 7.465 10.521 1.00 0.00 H ATOM 464 N MET A 73 20.566 6.997 9.600 1.00 19.00 N ATOM 465 CA MET A 73 19.246 6.353 9.423 1.00 20.69 C ATOM 466 C MET A 73 18.153 7.261 9.919 1.00 18.89 C ATOM 467 O MET A 73 18.225 7.721 11.085 1.00 20.96 O ATOM 468 CB MET A 73 19.138 5.024 10.160 1.00 22.99 C ATOM 469 CG MET A 73 19.982 3.952 9.565 1.00 27.56 C ATOM 470 SD MET A 73 19.596 3.531 7.870 1.00 28.52 S ATOM 471 CE MET A 73 17.855 3.287 8.005 1.00 29.41 C ATOM 472 H MET A 73 21.101 6.840 10.478 1.00 0.00 H ATOM 473 N VAL A 74 17.178 7.559 9.084 1.00 17.99 N ATOM 474 CA VAL A 74 16.050 8.369 9.453 1.00 18.26 C ATOM 475 C VAL A 74 14.794 7.485 9.532 1.00 18.63 C ATOM 476 O VAL A 74 14.396 6.870 8.535 1.00 21.19 O ATOM 477 CB VAL A 74 15.835 9.538 8.477 1.00 17.64 C ATOM 478 CG1 VAL A 74 14.575 10.345 8.812 1.00 18.79 C ATOM 479 CG2 VAL A 74 17.091 10.379 8.393 1.00 18.24 C ATOM 480 H VAL A 74 17.227 7.191 8.113 1.00 0.00 H ATOM 481 N TYR A 75 14.190 7.465 10.711 1.00 18.92 N ATOM 482 CA TYR A 75 12.993 6.643 10.981 1.00 20.30 C ATOM 483 C TYR A 75 11.776 7.549 10.980 1.00 19.16 C ATOM 484 O TYR A 75 11.436 8.185 11.979 1.00 19.39 O ATOM 485 CB TYR A 75 13.139 5.846 12.250 1.00 20.87 C ATOM 486 CG TYR A 75 14.055 4.664 12.057 1.00 21.39 C ATOM 487 CD1 TYR A 75 13.607 3.503 11.407 1.00 24.34 C ATOM 488 CD2 TYR A 75 15.382 4.701 12.458 1.00 22.29 C ATOM 489 CE1 TYR A 75 14.458 2.437 11.196 1.00 25.31 C ATOM 490 CE2 TYR A 75 16.239 3.652 12.221 1.00 24.52 C ATOM 491 CZ TYR A 75 15.765 2.499 11.619 1.00 26.46 C ATOM 492 OH TYR A 75 16.668 1.444 11.388 1.00 27.23 O ATOM 493 HH TYR A 75 16.191 0.692 10.955 1.00 0.00 H ATOM 494 H TYR A 75 14.575 8.052 11.478 1.00 0.00 H ATOM 495 N CYS A 76 11.168 7.622 9.804 1.00 21.18 N ATOM 496 CA CYS A 76 10.104 8.577 9.498 1.00 20.91 C ATOM 497 C CYS A 76 8.705 7.986 9.461 1.00 22.49 C ATOM 498 O CYS A 76 7.712 8.723 9.276 1.00 20.74 O ATOM 499 CB CYS A 76 10.427 9.337 8.163 1.00 22.77 C ATOM 500 SG CYS A 76 10.817 8.262 6.835 1.00 25.96 S ATOM 501 H CYS A 76 11.465 6.962 9.057 1.00 0.00 H ATOM 502 N GLY A 77 8.584 6.682 9.674 1.00 24.06 N ATOM 503 CA GLY A 77 7.273 5.991 9.584 1.00 25.25 C ATOM 504 C GLY A 77 6.189 6.505 10.479 1.00 26.95 C ATOM 505 O GLY A 77 5.019 6.450 10.119 1.00 33.50 O ATOM 506 H GLY A 77 9.432 6.128 9.911 1.00 0.00 H ATOM 507 N GLY A 78 6.518 7.029 11.627 1.00 26.26 N ATOM 508 CA GLY A 78 5.426 7.568 12.462 1.00 30.26 C ATOM 509 C GLY A 78 5.035 9.019 12.205 1.00 27.50 C ATOM 510 O GLY A 78 4.324 9.634 13.006 1.00 25.90 O ATOM 511 H GLY A 78 7.509 7.066 11.941 1.00 0.00 H ATOM 512 N ASP A 79 5.552 9.579 11.116 1.00 22.08 N ATOM 513 CA ASP A 79 5.550 11.044 10.915 1.00 21.89 C ATOM 514 C ASP A 79 4.993 11.350 9.533 1.00 20.03 C ATOM 515 O ASP A 79 5.072 10.532 8.578 1.00 19.60 O ATOM 516 CB ASP A 79 7.012 11.567 11.091 1.00 22.90 C ATOM 517 CG ASP A 79 7.118 13.134 11.125 1.00 22.71 C ATOM 518 OD1 ASP A 79 7.152 13.761 10.037 1.00 22.02 O ATOM 519 OD2 ASP A 79 7.132 13.714 12.238 1.00 24.55 O ATOM 520 H ASP A 79 5.970 8.969 10.384 1.00 0.00 H ATOM 521 N LEU A 80 4.467 12.576 9.380 1.00 18.89 N ATOM 522 CA LEU A 80 4.030 13.051 8.081 1.00 20.30 C ATOM 523 C LEU A 80 5.081 12.904 7.010 1.00 19.83 C ATOM 524 O LEU A 80 4.776 12.581 5.851 1.00 19.64 O ATOM 525 CB LEU A 80 3.548 14.526 8.091 1.00 20.99 C ATOM 526 CG LEU A 80 2.944 15.077 6.773 1.00 24.20 C ATOM 527 CD1 LEU A 80 1.819 14.183 6.295 1.00 25.74 C ATOM 528 CD2 LEU A 80 2.470 16.521 6.957 1.00 25.17 C ATOM 529 H LEU A 80 4.371 13.197 10.209 1.00 0.00 H ATOM 530 N LEU A 81 6.357 13.080 7.379 1.00 18.64 N ATOM 531 CA LEU A 81 7.384 12.899 6.402 1.00 19.16 C ATOM 532 C LEU A 81 7.404 11.504 5.811 1.00 18.20 C ATOM 533 O LEU A 81 7.603 11.346 4.608 1.00 20.91 O ATOM 534 CB LEU A 81 8.746 13.244 6.984 1.00 18.47 C ATOM 535 CG LEU A 81 9.953 12.993 6.095 1.00 18.87 C ATOM 536 CD1 LEU A 81 9.907 13.878 4.897 1.00 20.09 C ATOM 537 CD2 LEU A 81 11.229 13.235 6.883 1.00 19.33 C ATOM 538 H LEU A 81 6.595 13.343 8.357 1.00 0.00 H ATOM 539 N GLY A 82 7.223 10.478 6.667 1.00 19.11 N ATOM 540 CA GLY A 82 7.155 9.127 6.194 1.00 19.47 C ATOM 541 C GLY A 82 5.983 8.828 5.293 1.00 19.84 C ATOM 542 O GLY A 82 6.127 8.115 4.279 1.00 20.47 O ATOM 543 H GLY A 82 7.131 10.670 7.685 1.00 0.00 H ATOM 544 N GLU A 83 4.844 9.413 5.646 1.00 21.91 N ATOM 545 CA GLU A 83 3.657 9.370 4.766 1.00 23.50 C ATOM 546 C GLU A 83 3.934 9.939 3.416 1.00 26.59 C ATOM 547 O GLU A 83 3.632 9.313 2.416 1.00 26.22 O ATOM 548 CB GLU A 83 2.416 9.966 5.487 1.00 23.73 C ATOM 549 CG GLU A 83 2.109 9.262 6.809 1.00 24.43 C ATOM 550 CD GLU A 83 1.607 7.811 6.677 1.00 24.38 C ATOM 551 OE1 GLU A 83 1.219 7.390 5.557 1.00 29.76 O ATOM 552 OE2 GLU A 83 1.541 7.112 7.700 1.00 36.06 O ATOM 553 H GLU A 83 4.786 9.910 6.558 1.00 0.00 H ATOM 554 N LEU A 84 4.553 11.118 3.350 1.00 22.75 N ATOM 555 CA LEU A 84 4.947 11.699 2.125 1.00 26.21 C ATOM 556 C LEU A 84 6.001 10.919 1.334 1.00 28.89 C ATOM 557 O LEU A 84 5.888 10.850 0.107 1.00 30.96 O ATOM 558 CB LEU A 84 5.423 13.119 2.373 1.00 28.43 C ATOM 559 CG LEU A 84 5.287 14.097 1.261 1.00 32.35 C ATOM 560 CD1 LEU A 84 3.834 14.175 0.792 1.00 32.31 C ATOM 561 CD2 LEU A 84 5.806 15.441 1.719 1.00 28.22 C ATOM 562 H LEU A 84 4.753 11.629 4.234 1.00 0.00 H ATOM 563 N LEU A 85 6.996 10.287 2.004 1.00 24.53 N ATOM 564 CA LEU A 85 8.009 9.486 1.310 1.00 26.92 C ATOM 565 C LEU A 85 7.481 8.126 0.871 1.00 28.75 C ATOM 566 O LEU A 85 8.119 7.470 0.033 1.00 34.47 O ATOM 567 CB LEU A 85 9.242 9.217 2.159 1.00 28.61 C ATOM 568 CG LEU A 85 10.021 10.476 2.477 1.00 31.35 C ATOM 569 CD1 LEU A 85 11.011 10.208 3.607 1.00 31.93 C ATOM 570 CD2 LEU A 85 10.712 11.021 1.240 1.00 37.60 C ATOM 571 H LEU A 85 7.042 10.373 3.039 1.00 0.00 H ATOM 572 N GLY A 86 6.406 7.664 1.480 1.00 25.63 N ATOM 573 CA GLY A 86 5.930 6.316 1.230 1.00 27.40 C ATOM 574 C GLY A 86 6.797 5.255 1.885 1.00 30.17 C ATOM 575 O GLY A 86 6.793 4.088 1.472 1.00 30.25 O ATOM 576 H GLY A 86 5.893 8.274 2.148 1.00 0.00 H ATOM 577 N ARG A 87 7.512 5.641 2.932 1.00 26.50 N ATOM 578 CA ARG A 87 8.502 4.703 3.530 1.00 32.57 C ATOM 579 C ARG A 87 8.650 4.919 5.006 1.00 28.11 C ATOM 580 O ARG A 87 8.424 5.998 5.514 1.00 27.17 O ATOM 581 CB ARG A 87 9.879 4.906 2.886 1.00 39.65 C ATOM 582 CG ARG A 87 9.891 4.649 1.390 1.00 46.12 C ATOM 583 CD ARG A 87 11.228 4.913 0.791 1.00 50.28 C ATOM 584 NE ARG A 87 12.306 4.447 1.653 1.00 48.71 N ATOM 585 CZ ARG A 87 13.192 3.517 1.318 1.00 50.30 C ATOM 586 NH1 ARG A 87 13.161 2.932 0.122 1.00 51.00 N ATOM 587 NH2 ARG A 87 14.144 3.190 2.170 1.00 49.69 N ATOM 588 HE ARG A 87 12.387 4.873 2.598 1.00 0.00 H ATOM 589 HH12 ARG A 87 13.865 2.206 -0.120 1.00 0.00 H ATOM 590 HH11 ARG A 87 12.433 3.202 -0.570 1.00 0.00 H ATOM 591 HH22 ARG A 87 14.842 2.462 1.916 1.00 0.00 H ATOM 592 HH21 ARG A 87 14.197 3.660 3.096 1.00 0.00 H ATOM 593 H ARG A 87 7.383 6.592 3.333 1.00 0.00 H ATOM 594 N GLN A 88 8.995 3.862 5.728 1.00 23.92 N ATOM 595 CA GLN A 88 9.220 3.999 7.190 1.00 22.35 C ATOM 596 C GLN A 88 10.584 4.487 7.566 1.00 20.82 C ATOM 597 O GLN A 88 10.751 4.953 8.675 1.00 23.05 O ATOM 598 CB GLN A 88 8.961 2.668 7.943 1.00 27.15 C ATOM 599 CG GLN A 88 9.949 1.583 7.741 1.00 33.07 C ATOM 600 CD GLN A 88 9.576 0.295 8.472 1.00 33.99 C ATOM 601 OE1 GLN A 88 8.398 -0.078 8.602 1.00 39.38 O ATOM 602 NE2 GLN A 88 10.583 -0.362 8.972 1.00 33.98 N ATOM 603 HE22 GLN A 88 11.552 -0.010 8.837 1.00 0.00 H ATOM 604 HE21 GLN A 88 10.418 -1.239 9.507 1.00 0.00 H ATOM 605 H GLN A 88 9.108 2.935 5.270 1.00 0.00 H ATOM 606 N SER A 89 11.539 4.339 6.663 1.00 21.83 N ATOM 607 CA SER A 89 12.932 4.743 6.930 1.00 23.26 C ATOM 608 C SER A 89 13.683 4.972 5.647 1.00 23.55 C ATOM 609 O SER A 89 13.285 4.491 4.552 1.00 22.47 O ATOM 610 CB SER A 89 13.677 3.660 7.748 1.00 26.20 C ATOM 611 OG SER A 89 13.849 2.466 6.981 1.00 26.36 O ATOM 612 HG SER A 89 14.377 2.670 6.169 1.00 0.00 H ATOM 613 H SER A 89 11.301 3.926 5.739 1.00 0.00 H ATOM 614 N PHE A 90 14.742 5.780 5.743 1.00 21.15 N ATOM 615 CA PHE A 90 15.679 5.905 4.674 1.00 20.91 C ATOM 616 C PHE A 90 17.058 6.193 5.287 1.00 22.24 C ATOM 617 O PHE A 90 17.194 6.584 6.467 1.00 21.11 O ATOM 618 CB PHE A 90 15.329 6.972 3.607 1.00 21.96 C ATOM 619 CG PHE A 90 15.427 8.366 4.086 1.00 22.07 C ATOM 620 CD1 PHE A 90 16.561 9.125 3.829 1.00 23.60 C ATOM 621 CD2 PHE A 90 14.364 8.948 4.764 1.00 23.31 C ATOM 622 CE1 PHE A 90 16.646 10.446 4.280 1.00 22.86 C ATOM 623 CE2 PHE A 90 14.453 10.283 5.179 1.00 22.08 C ATOM 624 CZ PHE A 90 15.568 11.009 4.974 1.00 24.15 C ATOM 625 H PHE A 90 14.887 6.329 6.614 1.00 0.00 H ATOM 626 N SER A 91 18.066 5.970 4.451 1.00 21.28 N ATOM 627 CA SER A 91 19.421 6.351 4.838 1.00 21.46 C ATOM 628 C SER A 91 19.864 7.569 4.087 1.00 23.32 C ATOM 629 O SER A 91 19.692 7.644 2.868 1.00 22.62 O ATOM 630 CB SER A 91 20.389 5.199 4.645 1.00 22.41 C ATOM 631 OG SER A 91 21.746 5.633 4.783 1.00 23.82 O ATOM 632 HG SER A 91 21.880 6.010 5.688 1.00 0.00 H ATOM 633 H SER A 91 17.891 5.527 3.527 1.00 0.00 H ATOM 634 N VAL A 92 20.492 8.495 4.808 1.00 20.64 N ATOM 635 CA VAL A 92 21.156 9.681 4.207 1.00 22.55 C ATOM 636 C VAL A 92 22.251 9.283 3.180 1.00 26.75 C ATOM 637 O VAL A 92 22.544 10.050 2.247 1.00 27.49 O ATOM 638 CB VAL A 92 21.759 10.625 5.300 1.00 23.12 C ATOM 639 CG1 VAL A 92 22.438 11.806 4.630 1.00 27.23 C ATOM 640 CG2 VAL A 92 20.735 11.056 6.291 1.00 24.04 C ATOM 641 H VAL A 92 20.519 8.383 5.842 1.00 0.00 H ATOM 642 N LYS A 93 22.787 8.092 3.313 1.00 27.23 N ATOM 643 CA LYS A 93 23.819 7.585 2.393 1.00 31.90 C ATOM 644 C LYS A 93 23.185 7.059 1.091 1.00 35.59 C ATOM 645 O LYS A 93 23.905 6.773 0.115 1.00 35.59 O ATOM 646 CB LYS A 93 24.682 6.513 3.097 1.00 33.63 C ATOM 647 CG LYS A 93 25.337 7.088 4.340 1.00 37.92 C ATOM 648 CD LYS A 93 26.439 6.253 4.982 1.00 42.45 C ATOM 649 CE LYS A 93 26.010 4.840 5.338 1.00 46.72 C ATOM 650 NZ LYS A 93 27.169 4.165 5.989 1.00 49.94 N ATOM 651 HZ1 LYS A 93 27.972 4.144 5.329 1.00 0.00 H ATOM 652 HZ2 LYS A 93 27.437 4.689 6.846 1.00 0.00 H ATOM 653 HZ3 LYS A 93 26.903 3.192 6.245 1.00 0.00 H ATOM 654 H LYS A 93 22.471 7.485 4.096 1.00 0.00 H ATOM 655 N ASP A 94 21.850 6.912 1.052 1.00 32.16 N ATOM 656 CA ASP A 94 21.133 6.577 -0.213 1.00 36.95 C ATOM 657 C ASP A 94 19.833 7.391 -0.308 1.00 34.26 C ATOM 658 O ASP A 94 18.761 6.911 0.032 1.00 32.96 O ATOM 659 CB ASP A 94 20.797 5.110 -0.290 1.00 38.27 C ATOM 660 CG ASP A 94 19.942 4.782 -1.543 1.00 50.23 C ATOM 661 OD1 ASP A 94 19.689 5.695 -2.413 1.00 39.45 O ATOM 662 OD2 ASP A 94 19.501 3.622 -1.605 1.00 49.75 O ATOM 663 H ASP A 94 21.302 7.035 1.927 1.00 0.00 H ATOM 664 N PRO A 95 19.946 8.642 -0.735 1.00 30.12 N ATOM 665 CA PRO A 95 18.841 9.573 -0.752 1.00 30.68 C ATOM 666 C PRO A 95 17.803 9.426 -1.854 1.00 32.11 C ATOM 667 O PRO A 95 16.973 10.316 -2.005 1.00 32.93 O ATOM 668 CB PRO A 95 19.545 10.927 -0.992 1.00 33.47 C ATOM 669 CG PRO A 95 20.782 10.576 -1.707 1.00 33.24 C ATOM 670 CD PRO A 95 21.220 9.266 -1.149 1.00 35.19 C ATOM 671 N SER A 96 17.853 8.360 -2.660 1.00 30.02 N ATOM 672 CA SER A 96 16.907 8.254 -3.776 1.00 30.60 C ATOM 673 C SER A 96 15.445 8.436 -3.365 1.00 29.95 C ATOM 674 O SER A 96 14.670 9.055 -4.130 1.00 30.02 O ATOM 675 CB SER A 96 17.091 6.924 -4.523 1.00 33.74 C ATOM 676 OG SER A 96 17.099 5.840 -3.642 1.00 40.47 O ATOM 677 HG SER A 96 17.844 5.945 -2.999 1.00 0.00 H ATOM 678 H SER A 96 18.557 7.612 -2.497 1.00 0.00 H ATOM 679 N PRO A 97 15.034 7.935 -2.154 1.00 30.14 N ATOM 680 CA PRO A 97 13.644 8.246 -1.760 1.00 32.73 C ATOM 681 C PRO A 97 13.326 9.727 -1.585 1.00 33.31 C ATOM 682 O PRO A 97 12.168 10.130 -1.862 1.00 30.21 O ATOM 683 CB PRO A 97 13.459 7.486 -0.435 1.00 34.25 C ATOM 684 CG PRO A 97 14.582 6.533 -0.344 1.00 33.94 C ATOM 685 CD PRO A 97 15.722 7.164 -1.104 1.00 33.16 C ATOM 686 N LEU A 98 14.300 10.561 -1.178 1.00 32.22 N ATOM 687 CA LEU A 98 14.084 12.023 -1.216 1.00 29.88 C ATOM 688 C LEU A 98 13.886 12.561 -2.571 1.00 30.74 C ATOM 689 O LEU A 98 13.004 13.374 -2.761 1.00 32.00 O ATOM 690 CB LEU A 98 15.235 12.841 -0.579 1.00 35.05 C ATOM 691 CG LEU A 98 15.500 12.449 0.875 1.00 35.75 C ATOM 692 CD1 LEU A 98 16.765 13.142 1.368 1.00 39.23 C ATOM 693 CD2 LEU A 98 14.321 12.808 1.758 1.00 39.78 C ATOM 694 H LEU A 98 15.204 10.177 -0.837 1.00 0.00 H HETATM 695 N PTR A 99 14.702 12.130 -3.545 1.00 28.55 N HETATM 696 CA PTR A 99 14.592 12.675 -4.917 1.00 32.12 C HETATM 697 C PTR A 99 13.236 12.347 -5.461 1.00 25.04 C HETATM 698 O PTR A 99 12.629 13.174 -6.130 1.00 29.28 O HETATM 699 CB PTR A 99 15.633 12.080 -5.863 1.00 36.00 C HETATM 700 CG PTR A 99 17.056 12.634 -5.705 1.00 42.85 C HETATM 701 CD2 PTR A 99 17.447 13.811 -6.364 1.00 50.03 C HETATM 702 CE2 PTR A 99 18.767 14.293 -6.227 1.00 58.34 C HETATM 703 CZ PTR A 99 19.698 13.581 -5.444 1.00 62.93 C HETATM 704 OH PTR A 99 21.000 14.036 -5.312 1.00 80.48 O HETATM 705 P PTR A 99 22.240 13.285 -6.059 1.00 92.36 P HETATM 706 O3P PTR A 99 22.240 11.815 -5.674 1.00 81.66 O HETATM 707 O2P PTR A 99 23.393 14.043 -5.455 1.00103.23 O HETATM 708 O1P PTR A 99 22.071 13.522 -7.550 1.00 85.41 O HETATM 709 CE1 PTR A 99 19.311 12.400 -4.795 1.00 52.36 C HETATM 710 CD1 PTR A 99 18.002 11.923 -4.946 1.00 49.46 C HETATM 711 H PTR A 99 15.418 11.406 -3.334 1.00 0.00 H ATOM 712 N ASP A 100 12.741 11.130 -5.179 1.00 25.55 N ATOM 713 CA ASP A 100 11.430 10.747 -5.616 1.00 27.64 C ATOM 714 C ASP A 100 10.355 11.595 -5.020 1.00 26.66 C ATOM 715 O ASP A 100 9.407 12.019 -5.690 1.00 26.60 O ATOM 716 CB ASP A 100 11.134 9.284 -5.255 1.00 30.37 C ATOM 717 CG ASP A 100 9.833 8.756 -5.887 1.00 38.83 C ATOM 718 OD1 ASP A 100 9.471 9.177 -7.016 1.00 47.11 O ATOM 719 OD2 ASP A 100 9.164 7.896 -5.257 1.00 47.11 O ATOM 720 H ASP A 100 13.317 10.456 -4.636 1.00 0.00 H ATOM 721 N MET A 101 10.430 11.806 -3.710 1.00 26.49 N ATOM 722 CA MET A 101 9.379 12.598 -3.088 1.00 28.02 C ATOM 723 C MET A 101 9.423 14.031 -3.650 1.00 24.53 C ATOM 724 O MET A 101 8.400 14.649 -3.893 1.00 26.80 O ATOM 725 CB MET A 101 9.593 12.593 -1.586 1.00 29.20 C ATOM 726 CG MET A 101 8.594 13.408 -0.800 1.00 28.61 C ATOM 727 SD MET A 101 9.066 15.125 -0.687 1.00 32.62 S ATOM 728 CE MET A 101 10.427 15.074 0.497 1.00 28.63 C ATOM 729 H MET A 101 11.214 11.418 -3.148 1.00 0.00 H ATOM 730 N LEU A 102 10.629 14.560 -3.806 1.00 24.61 N ATOM 731 CA LEU A 102 10.763 15.885 -4.371 1.00 26.91 C ATOM 732 C LEU A 102 10.210 16.019 -5.806 1.00 30.46 C ATOM 733 O LEU A 102 9.632 17.053 -6.168 1.00 29.60 O ATOM 734 CB LEU A 102 12.191 16.360 -4.277 1.00 30.50 C ATOM 735 CG LEU A 102 12.765 16.543 -2.865 1.00 34.04 C ATOM 736 CD1 LEU A 102 14.210 17.030 -3.036 1.00 37.27 C ATOM 737 CD2 LEU A 102 11.974 17.498 -1.950 1.00 34.79 C ATOM 738 H LEU A 102 11.475 14.025 -3.523 1.00 0.00 H ATOM 739 N ARG A 103 10.385 15.003 -6.650 1.00 30.29 N ATOM 740 CA ARG A 103 9.877 15.069 -8.017 1.00 30.81 C ATOM 741 C ARG A 103 8.361 15.133 -8.007 1.00 30.93 C ATOM 742 O ARG A 103 7.750 15.774 -8.876 1.00 35.74 O ATOM 743 CB ARG A 103 10.412 13.870 -8.855 1.00 35.98 C ATOM 744 CG ARG A 103 9.810 12.470 -8.602 1.00 41.68 C ATOM 745 CD ARG A 103 10.247 11.471 -9.710 1.00 47.01 C ATOM 746 NE ARG A 103 11.683 11.678 -9.946 1.00 45.02 N ATOM 747 CZ ARG A 103 12.687 10.977 -9.393 1.00 46.29 C ATOM 748 NH1 ARG A 103 12.472 9.885 -8.661 1.00 40.08 N ATOM 749 NH2 ARG A 103 13.947 11.334 -9.668 1.00 44.90 N ATOM 750 HE ARG A 103 11.947 12.439 -10.603 1.00 0.00 H ATOM 751 HH12 ARG A 103 13.275 9.369 -8.249 1.00 0.00 H ATOM 752 HH11 ARG A 103 11.501 9.549 -8.501 1.00 0.00 H ATOM 753 HH22 ARG A 103 14.740 10.806 -9.251 1.00 0.00 H ATOM 754 HH21 ARG A 103 14.133 12.140 -10.299 1.00 0.00 H ATOM 755 H ARG A 103 10.890 14.152 -6.331 1.00 0.00 H ATOM 756 N LYS A 104 7.747 14.420 -7.055 1.00 26.85 N ATOM 757 CA LYS A 104 6.284 14.414 -6.859 1.00 25.70 C ATOM 758 C LYS A 104 5.686 15.626 -6.142 1.00 25.65 C ATOM 759 O LYS A 104 4.457 15.852 -6.216 1.00 26.85 O ATOM 760 CB LYS A 104 5.837 13.125 -6.193 1.00 27.52 C ATOM 761 CG LYS A 104 6.195 11.859 -6.958 1.00 33.72 C ATOM 762 CD LYS A 104 5.979 10.642 -6.078 1.00 39.37 C ATOM 763 CE LYS A 104 5.911 9.382 -6.908 1.00 44.52 C ATOM 764 NZ LYS A 104 6.101 8.196 -6.026 1.00 49.71 N ATOM 765 HZ1 LYS A 104 7.029 8.256 -5.561 1.00 0.00 H ATOM 766 HZ2 LYS A 104 5.352 8.178 -5.305 1.00 0.00 H ATOM 767 HZ3 LYS A 104 6.054 7.329 -6.598 1.00 0.00 H ATOM 768 H LYS A 104 8.331 13.840 -6.420 1.00 0.00 H ATOM 769 N ASN A 105 6.518 16.407 -5.465 1.00 26.79 N ATOM 770 CA ASN A 105 6.041 17.464 -4.549 1.00 26.19 C ATOM 771 C ASN A 105 6.583 18.861 -4.783 1.00 27.67 C ATOM 772 O ASN A 105 6.434 19.753 -3.923 1.00 24.77 O ATOM 773 CB ASN A 105 6.294 17.058 -3.112 1.00 25.45 C ATOM 774 CG ASN A 105 5.304 16.021 -2.656 1.00 24.97 C ATOM 775 OD1 ASN A 105 4.156 16.358 -2.298 1.00 29.02 O ATOM 776 ND2 ASN A 105 5.704 14.739 -2.691 1.00 26.82 N ATOM 777 HD22 ASN A 105 6.670 14.504 -2.996 1.00 0.00 H ATOM 778 HD21 ASN A 105 5.048 13.982 -2.413 1.00 0.00 H ATOM 779 H ASN A 105 7.542 16.270 -5.583 1.00 0.00 H ATOM 780 N LEU A 106 7.241 19.056 -5.916 1.00 28.68 N ATOM 781 CA LEU A 106 7.726 20.401 -6.263 1.00 32.70 C ATOM 782 C LEU A 106 6.994 20.746 -7.537 1.00 37.18 C ATOM 783 O LEU A 106 6.997 19.945 -8.462 1.00 38.37 O ATOM 784 CB LEU A 106 9.234 20.435 -6.444 1.00 32.38 C ATOM 785 CG LEU A 106 10.100 20.127 -5.224 1.00 34.63 C ATOM 786 CD1 LEU A 106 11.562 20.124 -5.606 1.00 38.29 C ATOM 787 CD2 LEU A 106 9.823 21.086 -4.077 1.00 33.51 C ATOM 788 H LEU A 106 7.415 18.258 -6.560 1.00 0.00 H ATOM 789 N VAL A 107 6.308 21.886 -7.534 1.00 44.24 N ATOM 790 CA VAL A 107 5.753 22.476 -8.743 1.00 45.21 C ATOM 791 C VAL A 107 6.829 23.453 -9.270 1.00 54.33 C ATOM 792 O VAL A 107 7.232 24.450 -8.616 1.00 42.47 O ATOM 793 CB VAL A 107 4.404 23.171 -8.503 1.00 47.80 C ATOM 794 CG1 VAL A 107 3.775 23.561 -9.828 1.00 47.11 C ATOM 795 CG2 VAL A 107 3.450 22.279 -7.698 1.00 50.50 C ATOM 796 H VAL A 107 6.162 22.377 -6.629 1.00 0.00 H ATOM 797 N THR A 108 7.349 23.106 -10.439 1.00 61.14 N ATOM 798 CA THR A 108 8.457 23.837 -11.035 1.00 70.56 C ATOM 799 C THR A 108 7.895 25.013 -11.873 1.00 74.55 C ATOM 800 O THR A 108 6.709 25.374 -11.782 1.00 81.14 O ATOM 801 CB THR A 108 9.362 22.873 -11.848 1.00 71.82 C ATOM 802 OG1 THR A 108 8.587 22.199 -12.855 1.00 72.39 O ATOM 803 CG2 THR A 108 9.998 21.823 -10.920 1.00 70.12 C ATOM 804 OXT THR A 108 8.598 25.667 -12.640 1.00 74.65 O ATOM 805 HG1 THR A 108 9.174 21.587 -13.367 1.00 0.00 H ATOM 806 H THR A 108 6.954 22.288 -10.945 1.00 0.00 H TER 807 THR A 108 HETATM 808 O HOH 1 14.145 19.411 19.007 1.00 23.02 O HETATM 809 O HOH 2 10.103 18.960 17.833 1.00 25.09 O HETATM 810 O HOH 3 12.073 8.208 14.729 1.00 25.04 O HETATM 811 O HOH 4 16.549 18.235 18.175 1.00 27.57 O HETATM 812 O HOH 5 20.860 16.689 15.870 1.00 27.55 O HETATM 813 O HOH 6 7.074 12.523 14.598 1.00 29.46 O HETATM 814 O HOH 7 8.717 8.311 12.694 1.00 27.80 O HETATM 815 O HOH 8 17.154 6.334 18.321 1.00 30.44 O HETATM 816 O HOH 9 17.648 5.203 1.751 1.00 29.90 O HETATM 817 O HOH 10 14.470 8.166 16.077 1.00 36.35 O HETATM 818 O HOH 11 -0.284 21.573 -3.201 1.00 35.87 O HETATM 819 O HOH 12 17.516 27.148 9.690 1.00 36.18 O HETATM 820 O HOH 13 14.244 8.330 -6.713 1.00 37.80 O HETATM 821 O HOH 14 7.720 22.715 14.482 1.00 36.97 O HETATM 822 O HOH 15 4.371 17.588 10.598 1.00 43.12 O HETATM 823 O HOH 16 3.620 23.478 9.638 1.00 34.75 O HETATM 824 O HOH 17 20.965 22.597 1.411 1.00 34.17 O HETATM 825 O HOH 18 13.040 0.318 8.154 1.00 35.95 O HETATM 826 O HOH 19 7.023 32.941 -1.237 1.00 48.09 O HETATM 827 O HOH 20 -0.048 5.314 7.856 1.00 43.61 O HETATM 828 O HOH 21 9.077 23.234 16.583 1.00 36.51 O HETATM 829 O HOH 22 7.832 9.699 14.742 1.00 36.22 O HETATM 830 O HOH 23 15.714 2.038 5.145 1.00 39.21 O HETATM 831 O HOH 24 9.967 8.147 -1.737 1.00 39.37 O HETATM 832 O HOH 25 4.600 26.409 -2.619 1.00 34.72 O HETATM 833 O HOH 26 8.944 13.494 16.546 1.00 34.34 O HETATM 834 O HOH 27 9.477 17.992 -9.950 1.00 49.80 O HETATM 835 O HOH 28 27.232 9.490 0.782 1.00 43.82 O HETATM 836 O HOH 29 27.044 3.620 15.237 1.00 41.68 O HETATM 837 O HOH 30 3.341 19.719 9.502 1.00 44.53 O HETATM 838 O HOH 31 20.442 28.296 5.654 1.00 63.13 O HETATM 839 O HOH 32 19.854 27.259 2.917 1.00 44.69 O HETATM 840 O HOH 33 19.567 24.968 -5.292 1.00 40.31 O HETATM 841 O HOH 34 7.575 26.711 12.677 1.00 48.51 O HETATM 842 O HOH 35 12.787 30.677 4.557 1.00 32.86 O HETATM 843 O HOH 36 19.913 21.094 7.858 1.00 40.86 O HETATM 844 O HOH 37 3.690 12.215 -2.984 1.00 38.81 O HETATM 845 O HOH 38 10.889 14.937 21.319 1.00 40.79 O HETATM 846 O HOH 39 2.773 17.446 -10.072 1.00 54.17 O HETATM 847 O HOH 40 24.549 12.034 -1.728 1.00 47.69 O HETATM 848 O HOH 41 19.759 28.713 -2.260 1.00 43.95 O HETATM 849 O HOH 42 11.250 33.412 -3.545 1.00 49.27 O HETATM 850 O HOH 43 17.234 32.266 -6.286 1.00 42.63 O HETATM 851 O HOH 44 18.462 29.135 4.335 1.00 51.23 O HETATM 852 O HOH 45 3.591 22.435 12.211 1.00 48.81 O HETATM 853 O HOH 46 16.858 11.669 17.010 1.00 39.04 O HETATM 854 O HOH 47 19.717 3.753 18.537 1.00 49.13 O HETATM 855 O HOH 48 13.644 32.158 1.878 1.00 52.59 O HETATM 856 O HOH 49 13.542 30.285 -10.644 1.00 39.69 O HETATM 857 O HOH 50 24.670 10.582 0.542 1.00 43.63 O HETATM 858 O HOH 51 6.548 7.551 15.804 1.00 55.39 O HETATM 859 O HOH 52 19.743 31.530 -2.789 1.00 58.33 O HETATM 860 O HOH 53 26.230 7.895 13.710 1.00 26.20 O HETATM 861 O HOH 54 21.019 20.891 3.377 1.00 31.53 O HETATM 862 O HOH 55 31.065 7.739 10.223 1.00 33.70 O HETATM 863 O HOH 56 29.211 19.177 9.220 1.00 34.79 O HETATM 864 O HOH 57 23.847 19.928 8.656 1.00 38.06 O HETATM 865 O HOH 58 22.754 18.939 2.494 1.00 41.26 O HETATM 866 O HOH 59 30.512 13.673 15.268 1.00 48.11 O HETATM 867 O HOH 60 29.612 11.366 15.829 1.00 43.75 O HETATM 868 O HOH 61 28.763 11.334 -0.510 1.00 49.46 O HETATM 869 O HOH 62 29.959 7.261 12.611 1.00 41.92 O HETATM 870 O HOH 63 32.493 14.302 11.668 1.00 26.73 O HETATM 871 O HOH 64 26.529 6.186 11.521 1.00 38.93 O HETATM 872 O HOH 65 28.745 14.105 -0.747 1.00 37.16 O HETATM 873 N THR A 66 30.163 10.101 13.238 1.00 0.24 N HETATM 874 CA THR A 66 29.484 11.103 12.350 1.00 0.09 C HETATM 875 C THR A 66 28.049 11.336 12.787 1.00 0.23 C HETATM 876 O THR A 66 27.317 10.381 13.039 1.00 -0.39 O HETATM 877 N THR A 66 27.718 12.584 12.960 1.00 -0.26 N HETATM 878 CA THR A 66 26.342 12.972 13.483 1.00 0.15 C HETATM 879 C THR A 66 25.406 13.152 12.357 1.00 0.21 C HETATM 880 O THR A 66 25.823 13.313 11.217 1.00 -0.39 O HETATM 881 N THR A 66 24.103 13.117 12.658 1.00 -0.26 N HETATM 882 CA THR A 66 23.129 13.309 11.649 1.00 0.14 C HETATM 883 C THR A 66 23.403 14.607 10.838 1.00 0.21 C HETATM 884 O THR A 66 23.337 14.610 9.628 1.00 -0.39 O HETATM 885 N THR A 66 23.643 15.690 11.540 1.00 -0.26 N HETATM 886 CA THR A 66 23.876 16.957 10.858 1.00 0.13 C HETATM 887 C THR A 66 25.058 16.901 9.897 1.00 0.20 C HETATM 888 O THR A 66 25.012 17.454 8.805 1.00 -0.39 O HETATM 889 N THR A 66 26.095 16.210 10.322 1.00 -0.26 N HETATM 890 CA THR A 66 27.238 15.985 9.447 1.00 0.13 C HETATM 891 C THR A 66 26.921 15.133 8.253 1.00 0.20 C HETATM 892 O THR A 66 27.212 15.502 7.089 1.00 -0.39 O HETATM 893 N THR A 66 26.204 13.998 8.455 1.00 -0.26 N HETATM 894 CA THR A 66 25.794 13.216 7.315 1.00 0.14 C HETATM 895 C THR A 66 24.958 14.011 6.298 1.00 0.21 C HETATM 896 O THR A 66 25.070 13.809 5.075 1.00 -0.39 O HETATM 897 N THR A 66 24.080 14.859 6.798 1.00 -0.26 N HETATM 898 CA THR A 66 23.147 15.574 5.946 1.00 0.14 C HETATM 899 C THR A 66 23.964 16.539 5.014 1.00 0.21 C HETATM 900 O THR A 66 23.532 16.799 3.889 1.00 -0.39 O HETATM 901 N THR A 66 25.146 16.977 5.489 1.00 -0.26 N HETATM 902 CA THR A 66 26.004 17.828 4.651 1.00 0.15 C HETATM 903 C THR A 66 26.528 17.077 3.403 1.00 0.21 C HETATM 904 O THR A 66 26.959 17.717 2.454 1.00 -0.39 O HETATM 905 N THR A 66 26.406 15.744 3.354 1.00 -0.26 N HETATM 906 CA THR A 66 26.793 15.010 2.135 1.00 0.13 C HETATM 907 C THR A 66 25.824 15.263 1.010 1.00 0.20 C HETATM 908 O THR A 66 26.181 15.064 -0.143 1.00 -0.39 O HETATM 909 N THR A 66 24.595 15.667 1.325 1.00 -0.26 N HETATM 910 CA THR A 66 23.542 15.774 0.316 1.00 0.13 C HETATM 911 C THR A 66 23.721 17.123 -0.428 1.00 0.20 C HETATM 912 O THR A 66 23.688 18.202 0.176 1.00 -0.39 O HETATM 913 N THR A 66 23.999 17.011 -1.722 1.00 -0.27 N HETATM 914 CA THR A 66 24.206 18.161 -2.619 1.00 0.12 C HETATM 915 C THR A 66 23.754 17.779 -4.032 1.00 0.06 C HETATM 916 O THR A 66 23.637 16.591 -4.364 1.00 -0.57 O HETATM 917 OXT THR A 66 23.495 18.649 -4.875 1.00 -0.57 O HETATM 918 CB THR A 66 25.677 18.596 -2.639 1.00 0.08 C HETATM 919 OG THR A 66 25.954 19.473 -1.563 1.00 -0.39 O HETATM 920 H86 THR A 66 25.775 19.031 -0.742 1.00 0.21 H HETATM 921 H84 THR A 66 25.889 19.111 -3.588 1.00 0.06 H HETATM 922 H85 THR A 66 26.318 17.706 -2.554 1.00 0.06 H HETATM 923 H83 THR A 66 23.596 19.004 -2.262 1.00 0.07 H HETATM 924 H82 THR A 66 24.072 16.092 -2.110 1.00 0.19 H HETATM 925 CB THR A 66 22.151 15.667 0.953 1.00 -0.01 C HETATM 926 CG THR A 66 21.875 14.259 1.473 1.00 -0.04 C HETATM 927 CD1 THR A 66 20.488 14.112 2.076 1.00 -0.06 C HETATM 928 H76 THR A 66 20.350 13.080 2.431 1.00 0.02 H HETATM 929 H77 THR A 66 19.730 14.341 1.313 1.00 0.02 H HETATM 930 H78 THR A 66 20.380 14.808 2.921 1.00 0.02 H HETATM 931 CD2 THR A 66 22.078 13.246 0.369 1.00 -0.06 C HETATM 932 H79 THR A 66 23.085 13.365 -0.057 1.00 0.02 H HETATM 933 H80 THR A 66 21.326 13.405 -0.418 1.00 0.02 H HETATM 934 H81 THR A 66 21.971 12.231 0.779 1.00 0.02 H HETATM 935 H75 THR A 66 22.606 14.049 2.268 1.00 0.03 H HETATM 936 H73 THR A 66 21.393 15.923 0.199 1.00 0.03 H HETATM 937 H74 THR A 66 22.088 16.376 1.792 1.00 0.03 H HETATM 938 H72 THR A 66 23.655 14.952 -0.406 1.00 0.08 H HETATM 939 H71 THR A 66 24.387 15.903 2.274 1.00 0.19 H HETATM 940 CB THR A 66 26.899 13.496 2.401 1.00 -0.01 C HETATM 941 CG THR A 66 27.960 13.053 3.398 1.00 -0.04 C HETATM 942 CD1 THR A 66 27.689 11.615 3.814 1.00 -0.06 C HETATM 943 H65 THR A 66 28.454 11.291 4.535 1.00 0.02 H HETATM 944 H66 THR A 66 27.722 10.964 2.928 1.00 0.02 H HETATM 945 H67 THR A 66 26.695 11.549 4.280 1.00 0.02 H HETATM 946 CD2 THR A 66 29.312 13.264 2.795 1.00 -0.06 C HETATM 947 H68 THR A 66 29.430 14.323 2.522 1.00 0.02 H HETATM 948 H69 THR A 66 29.413 12.640 1.895 1.00 0.02 H HETATM 949 H70 THR A 66 30.087 12.984 3.524 1.00 0.02 H HETATM 950 H64 THR A 66 27.888 13.683 4.297 1.00 0.03 H HETATM 951 H62 THR A 66 27.115 13.003 1.442 1.00 0.03 H HETATM 952 H63 THR A 66 25.924 13.154 2.777 1.00 0.03 H HETATM 953 H61 THR A 66 27.783 15.373 1.823 1.00 0.08 H HETATM 954 H60 THR A 66 26.052 15.246 4.145 1.00 0.19 H HETATM 955 CB THR A 66 27.102 18.464 5.492 1.00 0.08 C HETATM 956 CG THR A 66 26.561 19.575 6.393 1.00 0.18 C HETATM 957 OD1 THR A 66 25.582 20.244 6.058 1.00 -0.40 O HETATM 958 ND2 THR A 66 27.158 19.743 7.528 1.00 -0.30 N HETATM 959 H58 THR A 66 26.846 20.455 8.157 1.00 0.18 H HETATM 960 H59 THR A 66 27.932 19.161 7.777 1.00 0.18 H HETATM 961 H56 THR A 66 27.862 18.890 4.821 1.00 0.06 H HETATM 962 H57 THR A 66 27.562 17.688 6.122 1.00 0.06 H HETATM 963 H55 THR A 66 25.376 18.650 4.277 1.00 0.08 H HETATM 964 H54 THR A 66 25.440 16.724 6.411 1.00 0.19 H HETATM 965 CB THR A 66 22.136 16.408 6.773 1.00 0.00 C HETATM 966 CG THR A 66 20.977 16.929 5.928 1.00 -0.04 C HETATM 967 CD1 THR A 66 20.781 18.167 5.425 1.00 0.02 C HETATM 968 NE1 THR A 66 19.630 18.200 4.686 1.00 -0.29 N HETATM 969 CE2 THR A 66 19.057 16.962 4.679 1.00 0.06 C HETATM 970 CD2 THR A 66 19.892 16.131 5.429 1.00 -0.02 C HETATM 971 CE3 THR A 66 19.529 14.820 5.614 1.00 -0.07 C HETATM 972 CZ3 THR A 66 18.392 14.365 5.029 1.00 -0.08 C HETATM 973 CH2 THR A 66 17.582 15.187 4.301 1.00 -0.08 C HETATM 974 CZ2 THR A 66 17.908 16.512 4.092 1.00 -0.04 C HETATM 975 H51 THR A 66 17.283 17.163 3.492 1.00 0.05 H HETATM 976 H53 THR A 66 16.665 14.792 3.879 1.00 0.05 H HETATM 977 H52 THR A 66 18.120 13.322 5.143 1.00 0.05 H HETATM 978 H50 THR A 66 20.140 14.159 6.218 1.00 0.05 H HETATM 979 H49 THR A 66 19.254 19.032 4.208 1.00 0.22 H HETATM 980 H48 THR A 66 21.444 19.016 5.585 1.00 0.08 H HETATM 981 H46 THR A 66 22.664 17.266 7.214 1.00 0.04 H HETATM 982 H47 THR A 66 21.730 15.775 7.576 1.00 0.04 H HETATM 983 H45 THR A 66 22.593 14.849 5.332 1.00 0.08 H HETATM 984 H44 THR A 66 24.056 15.013 7.786 1.00 0.19 H HETATM 985 CB THR A 66 24.956 11.993 7.715 1.00 0.02 C HETATM 986 CG THR A 66 25.675 10.817 8.236 1.00 -0.05 C HETATM 987 CD1 THR A 66 26.458 10.055 7.389 1.00 -0.07 C HETATM 988 CE1 THR A 66 27.102 8.936 7.848 1.00 -0.04 C HETATM 989 CZ THR A 66 27.031 8.582 9.131 1.00 0.08 C HETATM 990 CE2 THR A 66 26.229 9.299 10.041 1.00 -0.04 C HETATM 991 CD2 THR A 66 25.566 10.430 9.576 1.00 -0.07 C HETATM 992 H40 THR A 66 24.960 11.016 10.257 1.00 0.05 H HETATM 993 H42 THR A 66 26.132 8.979 11.072 1.00 0.05 H HETATM 994 OH THR A 66 27.680 7.434 9.610 1.00 -0.34 O HETATM 995 H43 THR A 66 27.033 6.812 9.921 1.00 0.25 H HETATM 996 H41 THR A 66 27.677 8.330 7.158 1.00 0.05 H HETATM 997 H39 THR A 66 26.564 10.346 6.350 1.00 0.05 H HETATM 998 H37 THR A 66 24.398 11.670 6.824 1.00 0.05 H HETATM 999 H38 THR A 66 24.249 12.318 8.492 1.00 0.05 H HETATM 1000 H36 THR A 66 26.708 12.866 6.814 1.00 0.08 H HETATM 1001 H35 THR A 66 25.964 13.708 9.381 1.00 0.19 H HETATM 1002 CB THR A 66 28.411 15.376 10.288 1.00 -0.00 C HETATM 1003 CG THR A 66 28.938 16.355 11.328 1.00 0.00 C HETATM 1004 CD THR A 66 29.807 15.731 12.391 1.00 0.04 C HETATM 1005 OE1 THR A 66 29.922 14.468 12.485 1.00 -0.57 O HETATM 1006 OE2 THR A 66 30.362 16.555 13.226 1.00 -0.57 O HETATM 1007 H33 THR A 66 28.077 16.828 11.822 1.00 0.04 H HETATM 1008 H34 THR A 66 29.529 17.123 10.808 1.00 0.04 H HETATM 1009 H31 THR A 66 29.232 15.105 9.608 1.00 0.03 H HETATM 1010 H32 THR A 66 28.048 14.474 10.802 1.00 0.03 H HETATM 1011 H30 THR A 66 27.564 16.965 9.068 1.00 0.08 H HETATM 1012 H29 THR A 66 26.098 15.838 11.250 1.00 0.19 H HETATM 1013 CB THR A 66 24.075 18.058 11.844 1.00 -0.02 C HETATM 1014 H26 THR A 66 24.249 19.003 11.308 1.00 0.03 H HETATM 1015 H27 THR A 66 24.945 17.830 12.477 1.00 0.03 H HETATM 1016 H28 THR A 66 23.178 18.153 12.473 1.00 0.03 H HETATM 1017 H25 THR A 66 22.976 17.186 10.268 1.00 0.08 H HETATM 1018 H24 THR A 66 23.666 15.646 12.539 1.00 0.19 H HETATM 1019 CB THR A 66 21.692 13.385 12.260 1.00 0.02 C HETATM 1020 CG THR A 66 20.704 13.850 11.213 1.00 -0.04 C HETATM 1021 CD1 THR A 66 20.299 13.012 10.208 1.00 -0.06 C HETATM 1022 CE1 THR A 66 19.453 13.446 9.181 1.00 -0.07 C HETATM 1023 CZ THR A 66 19.112 14.766 9.078 1.00 -0.07 C HETATM 1024 CE2 THR A 66 19.506 15.628 10.040 1.00 -0.07 C HETATM 1025 CD2 THR A 66 20.362 15.204 11.094 1.00 -0.06 C HETATM 1026 H20 THR A 66 20.749 15.926 11.803 1.00 0.06 H HETATM 1027 H22 THR A 66 19.165 16.657 10.009 1.00 0.06 H HETATM 1028 H23 THR A 66 18.531 15.117 8.233 1.00 0.06 H HETATM 1029 H21 THR A 66 19.066 12.732 8.463 1.00 0.06 H HETATM 1030 H19 THR A 66 20.643 11.984 10.208 1.00 0.06 H HETATM 1031 H17 THR A 66 21.692 14.094 13.101 1.00 0.05 H HETATM 1032 H18 THR A 66 21.397 12.389 12.621 1.00 0.05 H HETATM 1033 H16 THR A 66 23.173 12.451 10.962 1.00 0.08 H HETATM 1034 H15 THR A 66 23.815 12.954 13.602 1.00 0.19 H HETATM 1035 CB THR A 66 26.452 14.252 14.308 1.00 0.08 C HETATM 1036 OG THR A 66 26.742 15.329 13.453 1.00 -0.39 O HETATM 1037 H14 THR A 66 27.564 15.165 13.007 1.00 0.21 H HETATM 1038 H12 THR A 66 27.257 14.144 15.050 1.00 0.06 H HETATM 1039 H13 THR A 66 25.500 14.439 14.825 1.00 0.06 H HETATM 1040 H11 THR A 66 25.965 12.166 14.129 1.00 0.08 H HETATM 1041 H10 THR A 66 28.381 13.301 12.745 1.00 0.19 H HETATM 1042 CB THR A 66 29.546 10.650 10.881 1.00 0.11 C HETATM 1043 OG1 THR A 66 30.913 10.268 10.551 1.00 -0.38 O HETATM 1044 H6 THR A 66 31.186 9.555 11.116 1.00 0.21 H HETATM 1045 CG2 THR A 66 29.108 11.747 9.950 1.00 -0.03 C HETATM 1046 H7 THR A 66 29.164 11.390 8.911 1.00 0.03 H HETATM 1047 H8 THR A 66 29.767 12.619 10.075 1.00 0.03 H HETATM 1048 H9 THR A 66 28.072 12.034 10.183 1.00 0.03 H HETATM 1049 H5 THR A 66 28.883 9.783 10.748 1.00 0.07 H HETATM 1050 H4 THR A 66 30.024 12.057 12.436 1.00 0.11 H HETATM 1051 H1 THR A 66 30.113 10.412 14.195 1.00 0.20 H HETATM 1052 H2 THR A 66 31.129 10.009 12.964 1.00 0.20 H HETATM 1053 H3 THR A 66 29.703 9.209 13.151 1.00 0.20 H CONECT 1 2 11 12 13 CONECT 11 1 CONECT 12 1 CONECT 13 1 CONECT 695 688 696 711 CONECT 696 695 697 699 CONECT 697 696 698 712 CONECT 698 697 CONECT 699 696 700 CONECT 700 699 701 710 CONECT 701 700 702 CONECT 702 701 703 CONECT 703 702 704 709 CONECT 704 703 705 CONECT 705 704 706 707 708 CONECT 706 705 CONECT 707 705 CONECT 708 705 CONECT 709 703 710 CONECT 710 700 709 CONECT 711 695 CONECT 873 874 1051 1052 1053 CONECT 874 873 875 1042 1050 CONECT 875 874 876 877 CONECT 876 875 CONECT 877 875 878 1041 CONECT 878 877 879 1035 1040 CONECT 879 878 880 881 CONECT 880 879 CONECT 881 879 882 1034 CONECT 882 881 883 1019 1033 CONECT 883 882 884 885 CONECT 884 883 CONECT 885 883 886 1018 CONECT 886 885 887 1013 1017 CONECT 887 886 888 889 CONECT 888 887 CONECT 889 887 890 1012 CONECT 890 889 891 1002 1011 CONECT 891 890 892 893 CONECT 892 891 CONECT 893 891 894 1001 CONECT 894 893 895 985 1000 CONECT 895 894 896 897 CONECT 896 895 CONECT 897 895 898 984 CONECT 898 897 899 965 983 CONECT 899 898 900 901 CONECT 900 899 CONECT 901 899 902 964 CONECT 902 901 903 955 963 CONECT 903 902 904 905 CONECT 904 903 CONECT 905 903 906 954 CONECT 906 905 907 940 953 CONECT 907 906 908 909 CONECT 908 907 CONECT 909 907 910 939 CONECT 910 909 911 925 938 CONECT 911 910 912 913 CONECT 912 911 CONECT 913 911 914 924 CONECT 914 913 915 918 923 CONECT 915 914 916 917 CONECT 916 915 CONECT 917 915 CONECT 918 914 919 921 922 CONECT 919 918 920 CONECT 920 919 CONECT 921 918 CONECT 922 918 CONECT 923 914 CONECT 924 913 CONECT 925 910 926 936 937 CONECT 926 925 927 931 935 CONECT 927 926 928 929 930 CONECT 928 927 CONECT 929 927 CONECT 930 927 CONECT 931 926 932 933 934 CONECT 932 931 CONECT 933 931 CONECT 934 931 CONECT 935 926 CONECT 936 925 CONECT 937 925 CONECT 938 910 CONECT 939 909 CONECT 940 906 941 951 952 CONECT 941 940 942 946 950 CONECT 942 941 943 944 945 CONECT 943 942 CONECT 944 942 CONECT 945 942 CONECT 946 941 947 948 949 CONECT 947 946 CONECT 948 946 CONECT 949 946 CONECT 950 941 CONECT 951 940 CONECT 952 940 CONECT 953 906 CONECT 954 905 CONECT 955 902 956 961 962 CONECT 956 955 957 958 CONECT 957 956 CONECT 958 956 959 960 CONECT 959 958 CONECT 960 958 CONECT 961 955 CONECT 962 955 CONECT 963 902 CONECT 964 901 CONECT 965 898 966 981 982 CONECT 966 965 967 970 CONECT 967 966 968 980 CONECT 968 967 969 979 CONECT 969 968 970 974 CONECT 970 966 969 971 CONECT 971 970 972 978 CONECT 972 971 973 977 CONECT 973 972 974 976 CONECT 974 969 973 975 CONECT 975 974 CONECT 976 973 CONECT 977 972 CONECT 978 971 CONECT 979 968 CONECT 980 967 CONECT 981 965 CONECT 982 965 CONECT 983 898 CONECT 984 897 CONECT 985 894 986 998 999 CONECT 986 985 987 991 CONECT 987 986 988 997 CONECT 988 987 989 996 CONECT 989 988 990 994 CONECT 990 989 991 993 CONECT 991 986 990 992 CONECT 992 991 CONECT 993 990 CONECT 994 989 995 CONECT 995 994 CONECT 996 988 CONECT 997 987 CONECT 998 985 CONECT 999 985 CONECT 1000 894 CONECT 1001 893 CONECT 1002 890 1003 1009 1010 CONECT 1003 1002 1004 1007 1008 CONECT 1004 1003 1005 1006 CONECT 1005 1004 CONECT 1006 1004 CONECT 1007 1003 CONECT 1008 1003 CONECT 1009 1002 CONECT 1010 1002 CONECT 1011 890 CONECT 1012 889 CONECT 1013 886 1014 1015 1016 CONECT 1014 1013 CONECT 1015 1013 CONECT 1016 1013 CONECT 1017 886 CONECT 1018 885 CONECT 1019 882 1020 1031 1032 CONECT 1020 1019 1021 1025 CONECT 1021 1020 1022 1030 CONECT 1022 1021 1023 1029 CONECT 1023 1022 1024 1028 CONECT 1024 1023 1025 1027 CONECT 1025 1020 1024 1026 CONECT 1026 1025 CONECT 1027 1024 CONECT 1028 1023 CONECT 1029 1022 CONECT 1030 1021 CONECT 1031 1019 CONECT 1032 1019 CONECT 1033 882 CONECT 1034 881 CONECT 1035 878 1036 1038 1039 CONECT 1036 1035 1037 CONECT 1037 1036 CONECT 1038 1035 CONECT 1039 1035 CONECT 1040 878 CONECT 1041 877 CONECT 1042 874 1043 1045 1049 CONECT 1043 1042 1044 CONECT 1044 1043 CONECT 1045 1042 1046 1047 1048 CONECT 1046 1045 CONECT 1047 1045 CONECT 1048 1045 CONECT 1049 1042 CONECT 1050 874 CONECT 1051 873 CONECT 1052 873 CONECT 1053 873 MASTER 0 0 0 0 0 0 0 0 1052 1 202 7 END
Display Options:
Structure:
Ligand 2D
Ligand 3D
Protein
Pocket-Ligand
Protein-Ligand
Goto PDB code:
3D presentation of molecule is powered by
3Dmol
, which supports all modern browsers and mobile devices via WebGL.
Hold mouse button:
left to rotate,middle to shift,right to zoom
Related entries of code: 4rxz
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
2n06
RCSB PDB
PDBbind
89aa, >2N06_1|Chain... at 100%
2n0u
RCSB PDB
PDBbind
89aa, >2N0U_1|Chain... at 100%
2n0w
RCSB PDB
PDBbind
89aa, >2N0W_1|Chain... at 100%
2n14
RCSB PDB
PDBbind
89aa, >2N14_1|Chain... at 100%
2vyr
RCSB PDB
PDBbind
101aa, >2VYR_1|Chains... *
3eqy
RCSB PDB
PDBbind
85aa, >3EQY_1|Chains... at 96%
3fe7
RCSB PDB
PDBbind
100aa, >3FE7_1|Chain... at 95%
3fea
RCSB PDB
PDBbind
100aa, >3FEA_1|Chain... at 95%
3lbj
RCSB PDB
PDBbind
90aa, >3LBJ_1|Chain... at 98%
3u15
RCSB PDB
PDBbind
100aa, >3U15_1|Chains... at 95%
6q9y
RCSB PDB
PDBbind
100aa, >6Q9Y_1|Chains... at 95%
6q9w
RCSB PDB
PDBbind
100aa, >6Q9W_1|Chains... at 95%
6q9u
RCSB PDB
PDBbind
100aa, >6Q9U_1|Chain... at 95%
6q9s
RCSB PDB
PDBbind
100aa, >6Q9S_1|Chains... at 95%
6q9q
RCSB PDB
PDBbind
100aa, >6Q9Q_1|Chains... at 95%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
1abt
RCSB PDB
PDBbind
12-mer
1br8
RCSB PDB
PDBbind
12-mer
1dkd
RCSB PDB
PDBbind
12-mer
1gwr
RCSB PDB
PDBbind
12-mer
1hgt
RCSB PDB
PDBbind
12-mer
1i8i
RCSB PDB
PDBbind
12-mer
1jpl
RCSB PDB
PDBbind
12-mer
1jyi
RCSB PDB
PDBbind
12-mer
1ka7
RCSB PDB
PDBbind
12-mer
1lf8
RCSB PDB
PDBbind
12-mer
1mq1
RCSB PDB
PDBbind
12-mer
1mwn
RCSB PDB
PDBbind
12-mer
1osg
RCSB PDB
PDBbind
12-mer
1qwe
RCSB PDB
PDBbind
12-mer
1qwf
RCSB PDB
PDBbind
12-mer
1shc
RCSB PDB
PDBbind
12-mer
1ujj
RCSB PDB
PDBbind
12-mer
1ujk
RCSB PDB
PDBbind
12-mer
1upk
RCSB PDB
PDBbind
12-mer
1w80
RCSB PDB
PDBbind
12-mer
1x8s
RCSB PDB
PDBbind
12-mer
1xb7
RCSB PDB
PDBbind
12-mer
1y98
RCSB PDB
PDBbind
12-mer
2a3i
RCSB PDB
PDBbind
12-mer
2byp
RCSB PDB
PDBbind
12-mer
2ci9
RCSB PDB
PDBbind
12-mer
2fx8
RCSB PDB
PDBbind
12-mer
2g6q
RCSB PDB
PDBbind
12-mer
2iv9
RCSB PDB
PDBbind
12-mer
2jbu
RCSB PDB
PDBbind
12-mer
2kff
RCSB PDB
PDBbind
12-mer
2kfg
RCSB PDB
PDBbind
12-mer
2kfh
RCSB PDB
PDBbind
12-mer
2ltv
RCSB PDB
PDBbind
12-mer
2mow
RCSB PDB
PDBbind
12-mer
2mwp
RCSB PDB
PDBbind
12-mer
2ncz
RCSB PDB
PDBbind
12-mer
2nwn
RCSB PDB
PDBbind
12-mer
2ovq
RCSB PDB
PDBbind
12-mer
2pnx
RCSB PDB
PDBbind
12-mer
2pv2
RCSB PDB
PDBbind
12-mer
2pv3
RCSB PDB
PDBbind
12-mer
2qbx
RCSB PDB
PDBbind
12-mer
2qic
RCSB PDB
PDBbind
12-mer
2rol
RCSB PDB
PDBbind
12-mer
2v85
RCSB PDB
PDBbind
12-mer
2w10
RCSB PDB
PDBbind
12-mer
2w85
RCSB PDB
PDBbind
12-mer
2xzq
RCSB PDB
PDBbind
12-mer
2y06
RCSB PDB
PDBbind
12-mer
2y07
RCSB PDB
PDBbind
12-mer
2y1n
RCSB PDB
PDBbind
12-mer
2y36
RCSB PDB
PDBbind
12-mer
2ynr
RCSB PDB
PDBbind
12-mer
2yns
RCSB PDB
PDBbind
12-mer
3c6w
RCSB PDB
PDBbind
12-mer
3cs8
RCSB PDB
PDBbind
12-mer
3d32
RCSB PDB
PDBbind
12-mer
3dow
RCSB PDB
PDBbind
12-mer
3ds0
RCSB PDB
PDBbind
12-mer
3ds1
RCSB PDB
PDBbind
12-mer
3ds3
RCSB PDB
PDBbind
12-mer
3ds4
RCSB PDB
PDBbind
12-mer
3eqs
RCSB PDB
PDBbind
12-mer
3eqy
RCSB PDB
PDBbind
12-mer
3ggw
RCSB PDB
PDBbind
12-mer
3hs8
RCSB PDB
PDBbind
12-mer
3hs9
RCSB PDB
PDBbind
12-mer
3i5r
RCSB PDB
PDBbind
12-mer
3iqq
RCSB PDB
PDBbind
12-mer
3ivq
RCSB PDB
PDBbind
12-mer
3iwy
RCSB PDB
PDBbind
12-mer
3jzo
RCSB PDB
PDBbind
12-mer
3jzp
RCSB PDB
PDBbind
12-mer
3jzq
RCSB PDB
PDBbind
12-mer
3jzr
RCSB PDB
PDBbind
12-mer
3jzs
RCSB PDB
PDBbind
12-mer
3k26
RCSB PDB
PDBbind
12-mer
3l3x
RCSB PDB
PDBbind
12-mer
3l3z
RCSB PDB
PDBbind
12-mer
3lnj
RCSB PDB
PDBbind
12-mer
3lnz
RCSB PDB
PDBbind
12-mer
3mo8
RCSB PDB
PDBbind
12-mer
3ob1
RCSB PDB
PDBbind
12-mer
3ob2
RCSB PDB
PDBbind
12-mer
3poa
RCSB PDB
PDBbind
12-mer
3shb
RCSB PDB
PDBbind
12-mer
3sw9
RCSB PDB
PDBbind
12-mer
3tpx
RCSB PDB
PDBbind
12-mer
3tsz
RCSB PDB
PDBbind
12-mer
3u2q
RCSB PDB
PDBbind
12-mer
3ued
RCSB PDB
PDBbind
12-mer
3uef
RCSB PDB
PDBbind
12-mer
3ueo
RCSB PDB
PDBbind
12-mer
3uvw
RCSB PDB
PDBbind
12-mer
4a4c
RCSB PDB
PDBbind
12-mer
4b8p
RCSB PDB
PDBbind
12-mer
4ba3
RCSB PDB
PDBbind
12-mer
4cc2
RCSB PDB
PDBbind
12-mer
4cc3
RCSB PDB
PDBbind
12-mer
4cc7
RCSB PDB
PDBbind
12-mer
4dow
RCSB PDB
PDBbind
12-mer
4gao
RCSB PDB
PDBbind
12-mer
4gq6
RCSB PDB
PDBbind
12-mer
4gw1
RCSB PDB
PDBbind
12-mer
4gw5
RCSB PDB
PDBbind
12-mer
4hy9
RCSB PDB
PDBbind
12-mer
4j26
RCSB PDB
PDBbind
12-mer
4jfx
RCSB PDB
PDBbind
12-mer
4jfz
RCSB PDB
PDBbind
12-mer
4jg0
RCSB PDB
PDBbind
12-mer
4jg1
RCSB PDB
PDBbind
12-mer
4l58
RCSB PDB
PDBbind
12-mer
4qh7
RCSB PDB
PDBbind
12-mer
4twt
RCSB PDB
PDBbind
12-mer
4u7t
RCSB PDB
PDBbind
12-mer
4ux9
RCSB PDB
PDBbind
12-mer
4w50
RCSB PDB
PDBbind
12-mer
4wht
RCSB PDB
PDBbind
12-mer
4why
RCSB PDB
PDBbind
12-mer
4x8p
RCSB PDB
PDBbind
12-mer
4yhz
RCSB PDB
PDBbind
12-mer
4ym4
RCSB PDB
PDBbind
12-mer
4z2o
RCSB PDB
PDBbind
12-mer
4z2p
RCSB PDB
PDBbind
12-mer
4z68
RCSB PDB
PDBbind
12-mer
4znx
RCSB PDB
PDBbind
12-mer
5b56
RCSB PDB
PDBbind
12-mer
5d2a
RCSB PDB
PDBbind
12-mer
5eeq
RCSB PDB
PDBbind
12-mer
5esq
RCSB PDB
PDBbind
12-mer
5etu
RCSB PDB
PDBbind
12-mer
5euk
RCSB PDB
PDBbind
12-mer
5f88
RCSB PDB
PDBbind
12-mer
5ff6
RCSB PDB
PDBbind
12-mer
5ggp
RCSB PDB
PDBbind
12-mer
5gr9
RCSB PDB
PDBbind
12-mer
5huw
RCSB PDB
PDBbind
12-mer
5huy
RCSB PDB
PDBbind
12-mer
5hyq
RCSB PDB
PDBbind
12-mer
5i2i
RCSB PDB
PDBbind
12-mer
5icy
RCSB PDB
PDBbind
12-mer
5icz
RCSB PDB
PDBbind
12-mer
5id1
RCSB PDB
PDBbind
12-mer
5ih2
RCSB PDB
PDBbind
12-mer
5iop
RCSB PDB
PDBbind
12-mer
5ir1
RCSB PDB
PDBbind
12-mer
5itf
RCSB PDB
PDBbind
12-mer
5iv2
RCSB PDB
PDBbind
12-mer
5ivn
RCSB PDB
PDBbind
12-mer
5ivz
RCSB PDB
PDBbind
12-mer
5ixq
RCSB PDB
PDBbind
12-mer
5iyv
RCSB PDB
PDBbind
12-mer
5lgr
RCSB PDB
PDBbind
12-mer
5moc
RCSB PDB
PDBbind
12-mer
5n7x
RCSB PDB
PDBbind
12-mer
5n8j
RCSB PDB
PDBbind
12-mer
5t1k
RCSB PDB
PDBbind
12-mer
5t1l
RCSB PDB
PDBbind
12-mer
5t1m
RCSB PDB
PDBbind
12-mer
5tbn
RCSB PDB
PDBbind
12-mer
5th2
RCSB PDB
PDBbind
12-mer
5v1d
RCSB PDB
PDBbind
12-mer
5w4s
RCSB PDB
PDBbind
12-mer
5w5s
RCSB PDB
PDBbind
12-mer
5w5u
RCSB PDB
PDBbind
12-mer
5w6i
RCSB PDB
PDBbind
12-mer
5w6r
RCSB PDB
PDBbind
12-mer
5w6t
RCSB PDB
PDBbind
12-mer
5w6u
RCSB PDB
PDBbind
12-mer
5wle
RCSB PDB
PDBbind
12-mer
5wxf
RCSB PDB
PDBbind
12-mer
5wxo
RCSB PDB
PDBbind
12-mer
5xup
RCSB PDB
PDBbind
12-mer
5xwr
RCSB PDB
PDBbind
12-mer
5xxk
RCSB PDB
PDBbind
12-mer
5y1u
RCSB PDB
PDBbind
12-mer
5y59
RCSB PDB
PDBbind
12-mer
6bgg
RCSB PDB
PDBbind
12-mer
6e83
RCSB PDB
PDBbind
12-mer
6f7t
RCSB PDB
PDBbind
12-mer
6f8g
RCSB PDB
PDBbind
12-mer
6rr0
RCSB PDB
PDBbind
12-mer
6qtr
RCSB PDB
PDBbind
12-mer
6qto
RCSB PDB
PDBbind
12-mer
6pit
RCSB PDB
PDBbind
12-mer
6peu
RCSB PDB
PDBbind
12-mer
6o3x
RCSB PDB
PDBbind
12-mer
6nk0
RCSB PDB
PDBbind
12-mer
6mm5
RCSB PDB
PDBbind
12-mer
6k5t
RCSB PDB
PDBbind
12-mer
6k5r
RCSB PDB
PDBbind
12-mer
6iam
RCSB PDB
PDBbind
12-mer
6hy2
RCSB PDB
PDBbind
12-mer
6byk
RCSB PDB
PDBbind
12-mer
6bw4
RCSB PDB
PDBbind
12-mer
6bw3
RCSB PDB
PDBbind
12-mer
6a8g
RCSB PDB
PDBbind
12-mer
5zop
RCSB PDB
PDBbind
12-mer
Entry Information
PDB ID
4rxz
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
MDMX phosporylated Tyr99
Ligand Name
12-mer
EC.Number
E.C.-.-.-.-
Resolution
1.55(Å)
Affinity (Kd/Ki/IC50)
Kd=181nM
Release Year
2015
Protein/NA Sequence
Check fasta file
Primary Reference
(2016) Oncogene Vol. 35: pp. 1919-1925
Ligand Properties
Formula
C
6
3
H
8
8
N
1
3
O
1
9
Molecular Weight
1331.450
Exact Mass
1330.630
No. of atoms
183
No. of bonds
186
Polar Surface Area
533.04
LOGP Value
-0.77 (
Computed with XLOGP3
)
0.27 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 17
No. of Hydrogen Bond Acceptors: 19
No. of Rotatable Bonds: 51
No. of Nitrogen and Oxygen Atoms: 32
No. of Rings: 4
Canonical SMILES
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(C)C)CC(C)C)CC(=O)N)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)CCC(=O)O)C)Cc1ccccc1)NC(=O)[C@H]([C@H](O)C)[NH3+]
InChI String
InChI=1S/C63H87N13O19/c1-31(2)22-42(56(87)69-43(23-32(3)4)57(88)76-49(30-78)63(94)95)70-60(91)47(27-50(64)81)74-59(90)46(26-37-28-66-40-15-11-10-14-39(37)40)73-58(89)45(25-36-16-18-38(80)19-17-36)71-54(85)41(20-21-51(82)83)68-53(84)33(5)67-55(86)44(24-35-12-8-7-9-13-35)72-61(92)48(29-77)75-62(93)52(65)34(6)79/h7-19,28,31-34,41-49,52,66,77-80H,20-27,29-30,65H2,1-6H3,(H2,64,81)(H,67,86)(H,68,84)(H,69,87)(H,70,91)(H,71,85)(H,72,92)(H,73,89)(H,74,90)(H,75,93)(H,76,88)(H,82,83)(H,94,95)/p+1/t33-,34+,41-,42-,43-,44-,45-,46-,47-,48-,49-,52-/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):
O15151
Entrez Gene ID
NCBI Entrez Gene ID:
4194
ASD
Information of known allosteric effects of PDB entries
This site has been visited
times since Nov 2007.
Copyright ©2007-2024 涓婃捣鐩堣禌鎬濅俊鎭鎶鏈夐檺鍏徃 缃戠珯澶囨鍙凤細
娌狪CP澶2021015625鍙-3
娌叕缃戝畨澶囷細
姝e湪鐢宠涓
Technical Support锛堟妧鏈敮鎸侊級:
yingsaisi@foxmail.com