Browse entries in the PDBbind-CN Database
HEADER 4LWU_COMPLEX COMPND 4LWU_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 85 GLU LYS LEU VAL GLN PRO THR PRO LEU LEU LEU SER LEU SEQRES 2 A 85 LEU LYS SER ALA GLY ALA GLN LYS GLU THR PHE THR MET SEQRES 3 A 85 LYS GLU VAL LEU TYR HIS LEU GLY GLN TYR ILE MET ALA SEQRES 4 A 85 LYS GLN LEU TYR ASP GLU LYS GLN GLN HIS ILE VAL HIS SEQRES 5 A 85 CYS SER ASN ASP PRO LEU GLY GLU LEU PHE GLY VAL GLN SEQRES 6 A 85 GLU PHE SER VAL LYS GLU HIS ARG ARG ILE TYR ALA MET SEQRES 7 A 85 ILE SER ARG ASN LEU VAL SER HET UNN A 217 70 ATOM 1 N GLU A 21 4.698 10.192 -2.684 1.00 23.84 N ATOM 2 CA GLU A 21 5.391 8.980 -3.204 1.00 21.37 C ATOM 3 C GLU A 21 4.683 7.715 -2.739 1.00 20.07 C ATOM 4 O GLU A 21 5.162 6.604 -2.963 1.00 21.42 O ATOM 5 CB GLU A 21 6.845 8.958 -2.731 1.00 22.47 C ATOM 6 CG GLU A 21 7.016 8.988 -1.224 1.00 25.23 C ATOM 7 CD GLU A 21 8.461 8.803 -0.803 1.00 26.99 C ATOM 8 OE1 GLU A 21 9.056 7.764 -1.158 1.00 28.52 O ATOM 9 OE2 GLU A 21 9.000 9.698 -0.119 1.00 27.56 O ATOM 10 HN3 GLU A 21 4.696 10.170 -1.644 1.00 0.00 H ATOM 11 HN2 GLU A 21 3.718 10.206 -3.033 1.00 0.00 H ATOM 12 HN1 GLU A 21 5.197 11.043 -3.013 1.00 0.00 H ATOM 13 N LYS A 22 3.541 7.895 -2.085 1.00 16.15 N ATOM 14 CA LYS A 22 2.741 6.777 -1.605 1.00 16.46 C ATOM 15 C LYS A 22 1.702 6.389 -2.650 1.00 14.64 C ATOM 16 O LYS A 22 0.914 7.223 -3.093 1.00 15.32 O ATOM 17 CB LYS A 22 2.039 7.163 -0.301 1.00 18.73 C ATOM 18 CG LYS A 22 1.003 6.161 0.173 1.00 20.90 C ATOM 19 CD LYS A 22 1.631 4.818 0.496 1.00 24.13 C ATOM 20 CE LYS A 22 0.596 3.856 1.053 1.00 25.33 C ATOM 21 NZ LYS A 22 0.958 3.390 2.418 1.00 28.34 N ATOM 22 HZ1 LYS A 22 1.876 2.902 2.384 1.00 0.00 H ATOM 23 HZ2 LYS A 22 1.023 4.208 3.057 1.00 0.00 H ATOM 24 HZ3 LYS A 22 0.228 2.735 2.764 1.00 0.00 H ATOM 25 H LYS A 22 3.208 8.865 -1.910 1.00 0.00 H ATOM 26 N LEU A 23 1.702 5.124 -3.048 1.00 10.89 N ATOM 27 CA LEU A 23 0.665 4.639 -3.939 1.00 9.96 C ATOM 28 C LEU A 23 -0.403 3.930 -3.122 1.00 9.68 C ATOM 29 O LEU A 23 -0.102 3.069 -2.294 1.00 13.89 O ATOM 30 CB LEU A 23 1.270 3.705 -4.987 1.00 11.59 C ATOM 31 CG LEU A 23 2.337 4.415 -5.829 1.00 11.85 C ATOM 32 CD1 LEU A 23 2.952 3.448 -6.825 1.00 14.79 C ATOM 33 CD2 LEU A 23 1.709 5.605 -6.541 1.00 14.67 C ATOM 34 H LEU A 23 2.448 4.478 -2.720 1.00 0.00 H ATOM 35 N VAL A 24 -1.654 4.316 -3.342 1.00 8.09 N ATOM 36 CA VAL A 24 -2.763 3.727 -2.613 1.00 7.96 C ATOM 37 C VAL A 24 -3.571 2.797 -3.503 1.00 7.44 C ATOM 38 O VAL A 24 -3.525 2.884 -4.731 1.00 7.88 O ATOM 39 CB VAL A 24 -3.695 4.811 -2.017 1.00 8.58 C ATOM 40 CG1 VAL A 24 -2.900 5.716 -1.092 1.00 9.95 C ATOM 41 CG2 VAL A 24 -4.351 5.619 -3.118 1.00 9.38 C ATOM 42 H VAL A 24 -1.843 5.054 -4.050 1.00 0.00 H ATOM 43 N GLN A 25 -4.305 1.898 -2.858 1.00 7.65 N ATOM 44 CA GLN A 25 -5.056 0.869 -3.555 1.00 7.39 C ATOM 45 C GLN A 25 -6.531 0.999 -3.223 1.00 6.82 C ATOM 46 O GLN A 25 -6.961 0.646 -2.133 1.00 7.77 O ATOM 47 CB GLN A 25 -4.553 -0.514 -3.135 1.00 8.24 C ATOM 48 CG GLN A 25 -5.282 -1.666 -3.799 1.00 8.85 C ATOM 49 CD GLN A 25 -4.827 -3.017 -3.289 1.00 10.93 C ATOM 50 OE1 GLN A 25 -3.813 -3.127 -2.595 1.00 9.91 O ATOM 51 NE2 GLN A 25 -5.581 -4.057 -3.625 1.00 12.14 N ATOM 52 HE22 GLN A 25 -6.428 -3.917 -4.212 1.00 0.00 H ATOM 53 HE21 GLN A 25 -5.325 -5.011 -3.301 1.00 0.00 H ATOM 54 H GLN A 25 -4.343 1.932 -1.819 1.00 0.00 H ATOM 55 N PRO A 26 -7.327 1.519 -4.161 1.00 6.73 N ATOM 56 CA PRO A 26 -8.777 1.547 -3.961 1.00 6.90 C ATOM 57 C PRO A 26 -9.358 0.154 -3.757 1.00 7.75 C ATOM 58 O PRO A 26 -8.921 -0.812 -4.381 1.00 7.68 O ATOM 59 CB PRO A 26 -9.300 2.200 -5.236 1.00 8.10 C ATOM 60 CG PRO A 26 -8.156 3.060 -5.695 1.00 8.70 C ATOM 61 CD PRO A 26 -6.922 2.268 -5.362 1.00 8.07 C ATOM 62 N THR A 27 -10.344 0.061 -2.874 1.00 7.62 N ATOM 63 CA THR A 27 -11.167 -1.137 -2.744 1.00 7.52 C ATOM 64 C THR A 27 -11.873 -1.401 -4.063 1.00 7.88 C ATOM 65 O THR A 27 -11.958 -0.524 -4.918 1.00 8.96 O ATOM 66 CB THR A 27 -12.260 -0.944 -1.700 1.00 11.41 C ATOM 67 OG1 THR A 27 -13.112 0.129 -2.121 1.00 12.84 O ATOM 68 CG2 THR A 27 -11.661 -0.618 -0.345 1.00 13.70 C ATOM 69 HG1 THR A 27 -12.578 0.958 -2.207 1.00 0.00 H ATOM 70 H THR A 27 -10.537 0.872 -2.252 1.00 0.00 H ATOM 71 N PRO A 28 -12.415 -2.614 -4.233 1.00 8.31 N ATOM 72 CA PRO A 28 -13.125 -2.933 -5.474 1.00 8.65 C ATOM 73 C PRO A 28 -14.244 -1.957 -5.843 1.00 8.50 C ATOM 74 O PRO A 28 -14.400 -1.604 -7.009 1.00 8.61 O ATOM 75 CB PRO A 28 -13.635 -4.351 -5.231 1.00 9.95 C ATOM 76 CG PRO A 28 -12.627 -4.935 -4.286 1.00 10.79 C ATOM 77 CD PRO A 28 -12.252 -3.798 -3.370 1.00 9.25 C ATOM 78 N LEU A 29 -15.020 -1.519 -4.858 1.00 8.74 N ATOM 79 CA LEU A 29 -16.101 -0.581 -5.124 1.00 8.90 C ATOM 80 C LEU A 29 -15.583 0.762 -5.633 1.00 9.49 C ATOM 81 O LEU A 29 -16.036 1.258 -6.660 1.00 9.45 O ATOM 82 CB LEU A 29 -16.941 -0.375 -3.862 1.00 11.58 C ATOM 83 CG LEU A 29 -17.842 -1.558 -3.497 1.00 11.28 C ATOM 84 CD1 LEU A 29 -18.457 -1.333 -2.127 1.00 12.88 C ATOM 85 CD2 LEU A 29 -18.921 -1.721 -4.554 1.00 15.05 C ATOM 86 H LEU A 29 -14.854 -1.850 -3.886 1.00 0.00 H ATOM 87 N LEU A 30 -14.629 1.355 -4.928 1.00 8.26 N ATOM 88 CA LEU A 30 -14.094 2.631 -5.387 1.00 7.48 C ATOM 89 C LEU A 30 -13.373 2.474 -6.717 1.00 7.12 C ATOM 90 O LEU A 30 -13.487 3.330 -7.591 1.00 8.01 O ATOM 91 CB LEU A 30 -13.143 3.230 -4.354 1.00 8.70 C ATOM 92 CG LEU A 30 -12.417 4.503 -4.798 1.00 8.89 C ATOM 93 CD1 LEU A 30 -13.445 5.571 -5.127 1.00 13.73 C ATOM 94 CD2 LEU A 30 -11.469 4.983 -3.709 1.00 10.78 C ATOM 95 H LEU A 30 -14.267 0.915 -4.058 1.00 0.00 H ATOM 96 N LEU A 31 -12.647 1.375 -6.879 1.00 7.53 N ATOM 97 CA LEU A 31 -11.929 1.144 -8.124 1.00 8.57 C ATOM 98 C LEU A 31 -12.888 1.134 -9.308 1.00 8.68 C ATOM 99 O LEU A 31 -12.572 1.665 -10.370 1.00 9.52 O ATOM 100 CB LEU A 31 -11.163 -0.180 -8.072 1.00 9.73 C ATOM 101 CG LEU A 31 -10.330 -0.489 -9.319 1.00 10.68 C ATOM 102 CD1 LEU A 31 -9.221 0.548 -9.471 1.00 12.03 C ATOM 103 CD2 LEU A 31 -9.746 -1.888 -9.212 1.00 13.46 C ATOM 104 H LEU A 31 -12.591 0.675 -6.112 1.00 0.00 H ATOM 105 N SER A 32 -14.064 0.539 -9.129 1.00 9.15 N ATOM 106 CA SER A 32 -15.028 0.466 -10.219 1.00 10.49 C ATOM 107 C SER A 32 -15.473 1.866 -10.640 1.00 9.93 C ATOM 108 O SER A 32 -15.662 2.131 -11.829 1.00 10.25 O ATOM 109 CB SER A 32 -16.241 -0.384 -9.813 1.00 12.54 C ATOM 110 OG SER A 32 -17.011 0.232 -8.797 1.00 15.78 O ATOM 111 HG SER A 32 -16.448 0.368 -7.994 1.00 0.00 H ATOM 112 H SER A 32 -14.297 0.123 -8.205 1.00 0.00 H ATOM 113 N LEU A 33 -15.624 2.771 -9.675 1.00 9.96 N ATOM 114 CA LEU A 33 -15.981 4.147 -9.996 1.00 9.71 C ATOM 115 C LEU A 33 -14.849 4.839 -10.749 1.00 8.90 C ATOM 116 O LEU A 33 -15.086 5.537 -11.734 1.00 9.37 O ATOM 117 CB LEU A 33 -16.313 4.934 -8.724 1.00 10.78 C ATOM 118 CG LEU A 33 -17.504 4.446 -7.894 1.00 13.05 C ATOM 119 CD1 LEU A 33 -17.935 5.546 -6.936 1.00 13.88 C ATOM 120 CD2 LEU A 33 -18.657 4.064 -8.813 1.00 15.69 C ATOM 121 H LEU A 33 -15.486 2.493 -8.682 1.00 0.00 H ATOM 122 N LEU A 34 -13.618 4.643 -10.291 1.00 8.24 N ATOM 123 CA LEU A 34 -12.475 5.260 -10.951 1.00 7.86 C ATOM 124 C LEU A 34 -12.344 4.775 -12.387 1.00 7.95 C ATOM 125 O LEU A 34 -12.077 5.561 -13.295 1.00 7.91 O ATOM 126 CB LEU A 34 -11.189 4.949 -10.189 1.00 8.23 C ATOM 127 CG LEU A 34 -11.148 5.413 -8.730 1.00 7.80 C ATOM 128 CD1 LEU A 34 -9.813 5.045 -8.114 1.00 11.64 C ATOM 129 CD2 LEU A 34 -11.371 6.917 -8.661 1.00 12.24 C ATOM 130 H LEU A 34 -13.469 4.044 -9.454 1.00 0.00 H ATOM 131 N LYS A 35 -12.525 3.480 -12.602 1.00 8.81 N ATOM 132 CA LYS A 35 -12.381 2.947 -13.948 1.00 9.66 C ATOM 133 C LYS A 35 -13.512 3.418 -14.855 1.00 11.32 C ATOM 134 O LYS A 35 -13.300 3.651 -16.041 1.00 10.93 O ATOM 135 CB LYS A 35 -12.304 1.419 -13.911 1.00 12.88 C ATOM 136 CG LYS A 35 -11.026 0.920 -13.254 1.00 16.35 C ATOM 137 CD LYS A 35 -10.650 -0.481 -13.698 1.00 18.14 C ATOM 138 CE LYS A 35 -9.278 -0.862 -13.159 1.00 19.17 C ATOM 139 NZ LYS A 35 -8.881 -2.246 -13.542 1.00 19.57 N ATOM 140 HZ1 LYS A 35 -9.575 -2.922 -13.163 1.00 0.00 H ATOM 141 HZ2 LYS A 35 -8.852 -2.323 -14.579 1.00 0.00 H ATOM 142 HZ3 LYS A 35 -7.941 -2.456 -13.151 1.00 0.00 H ATOM 143 H LYS A 35 -12.769 2.848 -11.813 1.00 0.00 H ATOM 144 N SER A 36 -14.708 3.589 -14.306 1.00 11.39 N ATOM 145 CA SER A 36 -15.805 4.115 -15.109 1.00 12.37 C ATOM 146 C SER A 36 -15.519 5.557 -15.537 1.00 11.23 C ATOM 147 O SER A 36 -16.049 6.031 -16.543 1.00 13.11 O ATOM 148 CB SER A 36 -17.123 4.047 -14.330 1.00 14.07 C ATOM 149 OG SER A 36 -17.184 5.034 -13.319 1.00 15.26 O ATOM 150 HG SER A 36 -16.438 4.899 -12.683 1.00 0.00 H ATOM 151 H SER A 36 -14.862 3.348 -13.306 1.00 0.00 H ATOM 152 N ALA A 37 -14.673 6.247 -14.777 1.00 10.05 N ATOM 153 CA ALA A 37 -14.298 7.620 -15.099 1.00 10.36 C ATOM 154 C ALA A 37 -13.084 7.704 -16.020 1.00 8.23 C ATOM 155 O ALA A 37 -12.696 8.797 -16.436 1.00 9.79 O ATOM 156 CB ALA A 37 -14.031 8.400 -13.815 1.00 11.94 C ATOM 157 H ALA A 37 -14.268 5.796 -13.932 1.00 0.00 H ATOM 158 N GLY A 38 -12.481 6.559 -16.330 1.00 8.66 N ATOM 159 CA GLY A 38 -11.370 6.549 -17.263 1.00 9.51 C ATOM 160 C GLY A 38 -10.032 6.105 -16.696 1.00 9.75 C ATOM 161 O GLY A 38 -9.035 6.081 -17.418 1.00 11.45 O ATOM 162 H GLY A 38 -12.807 5.669 -15.902 1.00 0.00 H ATOM 163 N ALA A 39 -9.990 5.755 -15.413 1.00 8.81 N ATOM 164 CA ALA A 39 -8.742 5.292 -14.812 1.00 10.06 C ATOM 165 C ALA A 39 -8.328 3.958 -15.428 1.00 11.25 C ATOM 166 O ALA A 39 -9.176 3.158 -15.822 1.00 11.47 O ATOM 167 CB ALA A 39 -8.907 5.144 -13.308 1.00 9.70 C ATOM 168 H ALA A 39 -10.852 5.812 -14.834 1.00 0.00 H ATOM 169 N GLN A 40 -7.022 3.720 -15.508 1.00 12.50 N ATOM 170 CA GLN A 40 -6.504 2.553 -16.214 1.00 15.25 C ATOM 171 C GLN A 40 -5.819 1.524 -15.317 1.00 17.13 C ATOM 172 O GLN A 40 -5.741 0.348 -15.671 1.00 20.91 O ATOM 173 CB GLN A 40 -5.536 2.997 -17.313 1.00 16.66 C ATOM 174 CG GLN A 40 -6.198 3.728 -18.466 1.00 21.60 C ATOM 175 CD GLN A 40 -6.236 2.897 -19.732 1.00 23.87 C ATOM 176 OE1 GLN A 40 -5.958 3.394 -20.824 1.00 25.57 O ATOM 177 NE2 GLN A 40 -6.578 1.621 -19.592 1.00 26.56 N ATOM 178 HE22 GLN A 40 -6.805 1.244 -18.650 1.00 0.00 H ATOM 179 HE21 GLN A 40 -6.619 0.999 -20.425 1.00 0.00 H ATOM 180 H GLN A 40 -6.356 4.380 -15.058 1.00 0.00 H ATOM 181 N LYS A 41 -5.323 1.956 -14.163 1.00 15.95 N ATOM 182 CA LYS A 41 -4.575 1.055 -13.293 1.00 15.31 C ATOM 183 C LYS A 41 -5.302 0.720 -11.996 1.00 12.74 C ATOM 184 O LYS A 41 -6.475 1.054 -11.825 1.00 11.93 O ATOM 185 CB LYS A 41 -3.198 1.642 -12.981 1.00 19.83 C ATOM 186 CG LYS A 41 -3.215 3.108 -12.621 1.00 22.28 C ATOM 187 CD LYS A 41 -1.805 3.667 -12.594 1.00 24.37 C ATOM 188 CE LYS A 41 -1.808 5.161 -12.824 1.00 24.67 C ATOM 189 NZ LYS A 41 -0.434 5.733 -12.803 1.00 24.19 N ATOM 190 HZ1 LYS A 41 0.003 5.548 -11.878 1.00 0.00 H ATOM 191 HZ2 LYS A 41 0.136 5.290 -13.552 1.00 0.00 H ATOM 192 HZ3 LYS A 41 -0.484 6.759 -12.965 1.00 0.00 H ATOM 193 H LYS A 41 -5.469 2.945 -13.877 1.00 0.00 H ATOM 194 N GLU A 42 -4.600 0.044 -11.091 1.00 12.63 N ATOM 195 CA GLU A 42 -5.207 -0.430 -9.853 1.00 12.03 C ATOM 196 C GLU A 42 -4.639 0.251 -8.613 1.00 10.26 C ATOM 197 O GLU A 42 -5.186 0.108 -7.521 1.00 9.93 O ATOM 198 CB GLU A 42 -5.046 -1.948 -9.731 1.00 16.64 C ATOM 199 CG GLU A 42 -5.778 -2.726 -10.814 1.00 22.23 C ATOM 200 CD GLU A 42 -5.744 -4.225 -10.587 1.00 26.28 C ATOM 201 OE1 GLU A 42 -5.516 -4.650 -9.435 1.00 29.98 O ATOM 202 OE2 GLU A 42 -5.947 -4.979 -11.563 1.00 30.01 O ATOM 203 H GLU A 42 -3.594 -0.151 -11.271 1.00 0.00 H ATOM 204 N THR A 43 -3.538 0.978 -8.779 1.00 9.00 N ATOM 205 CA THR A 43 -3.011 1.805 -7.705 1.00 8.00 C ATOM 206 C THR A 43 -2.708 3.193 -8.237 1.00 7.29 C ATOM 207 O THR A 43 -2.508 3.380 -9.438 1.00 8.79 O ATOM 208 CB THR A 43 -1.727 1.207 -7.108 1.00 8.14 C ATOM 209 OG1 THR A 43 -0.736 1.092 -8.136 1.00 11.28 O ATOM 210 CG2 THR A 43 -2.003 -0.163 -6.511 1.00 9.66 C ATOM 211 HG1 THR A 43 -0.543 1.989 -8.508 1.00 0.00 H ATOM 212 H THR A 43 -3.044 0.955 -9.694 1.00 0.00 H ATOM 213 N PHE A 44 -2.678 4.162 -7.329 1.00 7.91 N ATOM 214 CA PHE A 44 -2.691 5.571 -7.694 1.00 7.75 C ATOM 215 C PHE A 44 -2.012 6.385 -6.606 1.00 7.51 C ATOM 216 O PHE A 44 -2.017 5.995 -5.443 1.00 8.87 O ATOM 217 CB PHE A 44 -4.130 6.072 -7.824 1.00 8.83 C ATOM 218 CG PHE A 44 -4.960 5.297 -8.797 1.00 8.87 C ATOM 219 CD1 PHE A 44 -5.691 4.195 -8.385 1.00 8.44 C ATOM 220 CD2 PHE A 44 -5.007 5.667 -10.130 1.00 9.33 C ATOM 221 CE1 PHE A 44 -6.452 3.476 -9.284 1.00 9.87 C ATOM 222 CE2 PHE A 44 -5.767 4.951 -11.036 1.00 11.60 C ATOM 223 CZ PHE A 44 -6.491 3.854 -10.611 1.00 10.19 C ATOM 224 H PHE A 44 -2.644 3.905 -6.322 1.00 0.00 H ATOM 225 N THR A 45 -1.454 7.531 -6.975 1.00 7.98 N ATOM 226 CA THR A 45 -1.177 8.548 -5.973 1.00 8.71 C ATOM 227 C THR A 45 -2.515 9.121 -5.524 1.00 8.02 C ATOM 228 O THR A 45 -3.515 9.017 -6.234 1.00 8.26 O ATOM 229 CB THR A 45 -0.329 9.696 -6.538 1.00 9.07 C ATOM 230 OG1 THR A 45 -1.067 10.376 -7.559 1.00 9.85 O ATOM 231 CG2 THR A 45 0.974 9.164 -7.112 1.00 11.43 C ATOM 232 HG1 THR A 45 -1.288 9.740 -8.285 1.00 0.00 H ATOM 233 H THR A 45 -1.217 7.701 -7.973 1.00 0.00 H ATOM 234 N MET A 46 -2.539 9.729 -4.346 1.00 8.62 N ATOM 235 CA MET A 46 -3.760 10.361 -3.876 1.00 9.23 C ATOM 236 C MET A 46 -4.224 11.428 -4.866 1.00 8.50 C ATOM 237 O MET A 46 -5.423 11.585 -5.095 1.00 8.43 O ATOM 238 CB MET A 46 -3.541 10.983 -2.496 1.00 10.99 C ATOM 239 CG MET A 46 -4.785 11.623 -1.901 1.00 15.07 C ATOM 240 SD MET A 46 -6.178 10.486 -1.711 1.00 18.96 S ATOM 241 CE MET A 46 -5.340 9.023 -1.182 1.00 13.06 C ATOM 242 H MET A 46 -1.682 9.754 -3.757 1.00 0.00 H ATOM 243 N LYS A 47 -3.277 12.142 -5.468 1.00 9.28 N ATOM 244 CA LYS A 47 -3.627 13.145 -6.466 1.00 9.89 C ATOM 245 C LYS A 47 -4.371 12.515 -7.639 1.00 8.84 C ATOM 246 O LYS A 47 -5.351 13.076 -8.133 1.00 8.26 O ATOM 247 CB LYS A 47 -2.373 13.861 -6.976 1.00 13.24 C ATOM 248 CG LYS A 47 -1.792 14.858 -5.986 1.00 18.04 C ATOM 249 CD LYS A 47 -0.557 15.546 -6.543 1.00 21.72 C ATOM 250 CE LYS A 47 0.039 16.510 -5.529 1.00 23.95 C ATOM 251 NZ LYS A 47 1.336 17.073 -5.994 1.00 26.01 N ATOM 252 HZ1 LYS A 47 2.014 16.299 -6.146 1.00 0.00 H ATOM 253 HZ2 LYS A 47 1.189 17.587 -6.886 1.00 0.00 H ATOM 254 HZ3 LYS A 47 1.708 17.725 -5.274 1.00 0.00 H ATOM 255 H LYS A 47 -2.278 11.983 -5.225 1.00 0.00 H ATOM 256 N GLU A 48 -3.912 11.349 -8.083 1.00 7.75 N ATOM 257 CA GLU A 48 -4.585 10.656 -9.174 1.00 7.65 C ATOM 258 C GLU A 48 -5.987 10.229 -8.765 1.00 6.72 C ATOM 259 O GLU A 48 -6.920 10.314 -9.557 1.00 7.35 O ATOM 260 CB GLU A 48 -3.818 9.407 -9.593 1.00 7.95 C ATOM 261 CG GLU A 48 -2.568 9.626 -10.405 1.00 11.32 C ATOM 262 CD GLU A 48 -1.894 8.308 -10.706 1.00 10.01 C ATOM 263 OE1 GLU A 48 -1.179 7.795 -9.820 1.00 12.27 O ATOM 264 OE2 GLU A 48 -2.091 7.773 -11.817 1.00 12.82 O ATOM 265 H GLU A 48 -3.066 10.928 -7.648 1.00 0.00 H ATOM 266 N VAL A 49 -6.143 9.747 -7.538 1.00 6.93 N ATOM 267 CA VAL A 49 -7.471 9.354 -7.087 1.00 6.46 C ATOM 268 C VAL A 49 -8.410 10.558 -7.110 1.00 6.28 C ATOM 269 O VAL A 49 -9.547 10.470 -7.580 1.00 6.38 O ATOM 270 CB VAL A 49 -7.437 8.767 -5.663 1.00 7.21 C ATOM 271 CG1 VAL A 49 -8.850 8.474 -5.191 1.00 8.93 C ATOM 272 CG2 VAL A 49 -6.608 7.492 -5.639 1.00 8.02 C ATOM 273 H VAL A 49 -5.324 9.651 -6.904 1.00 0.00 H ATOM 274 N LEU A 50 -7.930 11.689 -6.609 1.00 6.20 N ATOM 275 CA LEU A 50 -8.723 12.908 -6.628 1.00 6.38 C ATOM 276 C LEU A 50 -9.062 13.332 -8.051 1.00 6.43 C ATOM 277 O LEU A 50 -10.162 13.824 -8.312 1.00 6.60 O ATOM 278 CB LEU A 50 -7.977 14.033 -5.911 1.00 7.22 C ATOM 279 CG LEU A 50 -8.022 13.918 -4.388 1.00 8.49 C ATOM 280 CD1 LEU A 50 -6.928 14.769 -3.768 1.00 12.74 C ATOM 281 CD2 LEU A 50 -9.397 14.334 -3.891 1.00 10.39 C ATOM 282 H LEU A 50 -6.975 11.704 -6.198 1.00 0.00 H ATOM 283 N TYR A 51 -8.128 13.145 -8.974 1.00 6.24 N ATOM 284 CA TYR A 51 -8.373 13.541 -10.352 1.00 6.82 C ATOM 285 C TYR A 51 -9.472 12.688 -10.971 1.00 6.41 C ATOM 286 O TYR A 51 -10.416 13.205 -11.567 1.00 6.90 O ATOM 287 CB TYR A 51 -7.101 13.406 -11.181 1.00 7.47 C ATOM 288 CG TYR A 51 -7.283 13.915 -12.582 1.00 8.45 C ATOM 289 CD1 TYR A 51 -7.149 15.265 -12.869 1.00 11.00 C ATOM 290 CD2 TYR A 51 -7.615 13.054 -13.617 1.00 9.30 C ATOM 291 CE1 TYR A 51 -7.342 15.746 -14.148 1.00 13.25 C ATOM 292 CE2 TYR A 51 -7.812 13.528 -14.905 1.00 10.46 C ATOM 293 CZ TYR A 51 -7.672 14.875 -15.160 1.00 11.24 C ATOM 294 OH TYR A 51 -7.846 15.363 -16.434 1.00 14.27 O ATOM 295 HH TYR A 51 -7.190 14.938 -17.041 1.00 0.00 H ATOM 296 H TYR A 51 -7.218 12.714 -8.712 1.00 0.00 H ATOM 297 N HIS A 52 -9.356 11.377 -10.825 1.00 6.71 N ATOM 298 CA HIS A 52 -10.343 10.488 -11.406 1.00 6.62 C ATOM 299 C HIS A 52 -11.711 10.627 -10.757 1.00 6.01 C ATOM 300 O HIS A 52 -12.730 10.527 -11.435 1.00 6.87 O ATOM 301 CB HIS A 52 -9.867 9.042 -11.324 1.00 7.37 C ATOM 302 CG HIS A 52 -8.694 8.757 -12.206 1.00 7.62 C ATOM 303 ND1 HIS A 52 -8.733 8.939 -13.571 1.00 8.82 N ATOM 304 CD2 HIS A 52 -7.443 8.329 -11.916 1.00 8.04 C ATOM 305 CE1 HIS A 52 -7.553 8.637 -14.085 1.00 8.79 C ATOM 306 NE2 HIS A 52 -6.753 8.265 -13.102 1.00 9.17 N ATOM 307 H HIS A 52 -8.554 10.984 -10.292 1.00 0.00 H ATOM 308 N LEU A 53 -11.746 10.861 -9.449 1.00 6.11 N ATOM 309 CA LEU A 53 -13.021 11.109 -8.792 1.00 6.40 C ATOM 310 C LEU A 53 -13.643 12.419 -9.260 1.00 6.52 C ATOM 311 O LEU A 53 -14.861 12.518 -9.372 1.00 6.87 O ATOM 312 CB LEU A 53 -12.851 11.112 -7.273 1.00 7.31 C ATOM 313 CG LEU A 53 -12.788 9.701 -6.676 1.00 8.01 C ATOM 314 CD1 LEU A 53 -12.487 9.771 -5.189 1.00 9.45 C ATOM 315 CD2 LEU A 53 -14.115 8.991 -6.921 1.00 12.74 C ATOM 316 H LEU A 53 -10.865 10.867 -8.897 1.00 0.00 H ATOM 317 N GLY A 54 -12.815 13.420 -9.547 1.00 6.73 N ATOM 318 CA GLY A 54 -13.333 14.648 -10.126 1.00 7.67 C ATOM 319 C GLY A 54 -13.988 14.376 -11.468 1.00 6.83 C ATOM 320 O GLY A 54 -15.062 14.903 -11.771 1.00 7.07 O ATOM 321 H GLY A 54 -11.797 13.324 -9.357 1.00 0.00 H ATOM 322 N GLN A 55 -13.344 13.540 -12.276 1.00 6.73 N ATOM 323 CA GLN A 55 -13.904 13.169 -13.567 1.00 7.18 C ATOM 324 C GLN A 55 -15.200 12.387 -13.394 1.00 7.64 C ATOM 325 O GLN A 55 -16.159 12.589 -14.140 1.00 8.81 O ATOM 326 CB GLN A 55 -12.898 12.339 -14.369 1.00 7.86 C ATOM 327 CG GLN A 55 -11.729 13.156 -14.882 1.00 9.22 C ATOM 328 CD GLN A 55 -12.182 14.363 -15.678 1.00 10.84 C ATOM 329 OE1 GLN A 55 -13.064 14.259 -16.531 1.00 10.60 O ATOM 330 NE2 GLN A 55 -11.588 15.518 -15.398 1.00 14.11 N ATOM 331 HE22 GLN A 55 -10.847 15.559 -14.669 1.00 0.00 H ATOM 332 HE21 GLN A 55 -11.864 16.382 -15.908 1.00 0.00 H ATOM 333 H GLN A 55 -12.428 13.146 -11.982 1.00 0.00 H ATOM 334 N TYR A 56 -15.227 11.500 -12.407 1.00 7.14 N ATOM 335 CA TYR A 56 -16.431 10.737 -12.106 1.00 7.40 C ATOM 336 C TYR A 56 -17.578 11.663 -11.714 1.00 7.41 C ATOM 337 O TYR A 56 -18.708 11.519 -12.188 1.00 8.61 O ATOM 338 CB TYR A 56 -16.158 9.750 -10.969 1.00 7.96 C ATOM 339 CG TYR A 56 -17.385 8.981 -10.549 1.00 7.58 C ATOM 340 CD1 TYR A 56 -17.730 7.793 -11.176 1.00 8.45 C ATOM 341 CD2 TYR A 56 -18.216 9.459 -9.544 1.00 8.67 C ATOM 342 CE1 TYR A 56 -18.872 7.102 -10.818 1.00 9.73 C ATOM 343 CE2 TYR A 56 -19.361 8.776 -9.180 1.00 9.15 C ATOM 344 CZ TYR A 56 -19.683 7.599 -9.822 1.00 8.53 C ATOM 345 OH TYR A 56 -20.829 6.921 -9.477 1.00 10.28 O ATOM 346 HH TYR A 56 -20.907 6.104 -10.031 1.00 0.00 H ATOM 347 H TYR A 56 -14.371 11.346 -11.837 1.00 0.00 H ATOM 348 N ILE A 57 -17.279 12.620 -10.845 1.00 6.49 N ATOM 349 CA ILE A 57 -18.277 13.571 -10.387 1.00 8.08 C ATOM 350 C ILE A 57 -18.876 14.346 -11.552 1.00 7.98 C ATOM 351 O ILE A 57 -20.091 14.550 -11.615 1.00 9.20 O ATOM 352 CB ILE A 57 -17.653 14.541 -9.363 1.00 7.98 C ATOM 353 CG1 ILE A 57 -17.500 13.821 -8.021 1.00 7.91 C ATOM 354 CG2 ILE A 57 -18.494 15.798 -9.227 1.00 9.04 C ATOM 355 CD1 ILE A 57 -16.571 14.511 -7.055 1.00 8.55 C ATOM 356 H ILE A 57 -16.307 12.691 -10.483 1.00 0.00 H ATOM 357 N MET A 58 -18.038 14.767 -12.491 1.00 9.24 N ATOM 358 CA MET A 58 -18.550 15.514 -13.630 1.00 10.57 C ATOM 359 C MET A 58 -19.323 14.606 -14.583 1.00 12.17 C ATOM 360 O MET A 58 -20.353 15.005 -15.127 1.00 12.48 O ATOM 361 CB MET A 58 -17.407 16.216 -14.367 1.00 13.05 C ATOM 362 CG MET A 58 -16.707 17.291 -13.535 1.00 12.51 C ATOM 363 SD MET A 58 -17.831 18.387 -12.609 1.00 17.08 S ATOM 364 CE MET A 58 -18.679 19.234 -13.939 1.00 18.89 C ATOM 365 H MET A 58 -17.021 14.564 -12.413 1.00 0.00 H ATOM 366 N ALA A 59 -18.845 13.380 -14.765 1.00 11.24 N ATOM 367 CA ALA A 59 -19.529 12.417 -15.625 1.00 12.88 C ATOM 368 C ALA A 59 -20.937 12.098 -15.116 1.00 12.67 C ATOM 369 O ALA A 59 -21.865 11.912 -15.906 1.00 15.17 O ATOM 370 CB ALA A 59 -18.708 11.137 -15.726 1.00 12.98 C ATOM 371 H ALA A 59 -17.966 13.100 -14.285 1.00 0.00 H ATOM 372 N LYS A 60 -21.096 12.028 -13.799 1.00 11.48 N ATOM 373 CA LYS A 60 -22.391 11.720 -13.206 1.00 11.28 C ATOM 374 C LYS A 60 -23.215 12.977 -12.920 1.00 10.40 C ATOM 375 O LYS A 60 -24.314 12.893 -12.367 1.00 11.18 O ATOM 376 CB LYS A 60 -22.200 10.924 -11.912 1.00 12.58 C ATOM 377 CG LYS A 60 -21.555 9.560 -12.107 1.00 13.58 C ATOM 378 CD LYS A 60 -22.398 8.665 -13.002 1.00 16.55 C ATOM 379 CE LYS A 60 -21.727 7.319 -13.217 1.00 18.41 C ATOM 380 NZ LYS A 60 -22.480 6.468 -14.178 1.00 21.11 N ATOM 381 HZ1 LYS A 60 -23.439 6.299 -13.812 1.00 0.00 H ATOM 382 HZ2 LYS A 60 -22.539 6.953 -15.096 1.00 0.00 H ATOM 383 HZ3 LYS A 60 -21.987 5.560 -14.295 1.00 0.00 H ATOM 384 H LYS A 60 -20.279 12.197 -13.178 1.00 0.00 H ATOM 385 N GLN A 61 -22.682 14.135 -13.293 1.00 10.15 N ATOM 386 CA GLN A 61 -23.380 15.404 -13.107 1.00 11.55 C ATOM 387 C GLN A 61 -23.746 15.645 -11.647 1.00 10.38 C ATOM 388 O GLN A 61 -24.855 16.078 -11.329 1.00 11.34 O ATOM 389 CB GLN A 61 -24.638 15.449 -13.980 1.00 13.30 C ATOM 390 CG GLN A 61 -24.338 15.398 -15.470 1.00 18.80 C ATOM 391 CD GLN A 61 -25.524 15.800 -16.324 1.00 22.08 C ATOM 392 OE1 GLN A 61 -25.771 16.985 -16.544 1.00 26.70 O ATOM 393 NE2 GLN A 61 -26.263 14.811 -16.812 1.00 24.79 N ATOM 394 HE22 GLN A 61 -26.016 13.823 -16.599 1.00 0.00 H ATOM 395 HE21 GLN A 61 -27.089 15.024 -17.407 1.00 0.00 H ATOM 396 H GLN A 61 -21.739 14.138 -13.731 1.00 0.00 H ATOM 397 N LEU A 62 -22.799 15.366 -10.759 1.00 9.34 N ATOM 398 CA LEU A 62 -23.023 15.566 -9.336 1.00 8.79 C ATOM 399 C LEU A 62 -22.603 16.962 -8.886 1.00 9.32 C ATOM 400 O LEU A 62 -22.813 17.334 -7.736 1.00 11.38 O ATOM 401 CB LEU A 62 -22.253 14.519 -8.531 1.00 8.67 C ATOM 402 CG LEU A 62 -22.444 13.056 -8.943 1.00 9.37 C ATOM 403 CD1 LEU A 62 -21.652 12.168 -7.995 1.00 11.36 C ATOM 404 CD2 LEU A 62 -23.921 12.681 -8.919 1.00 10.36 C ATOM 405 H LEU A 62 -21.883 14.999 -11.086 1.00 0.00 H ATOM 406 N TYR A 63 -22.011 17.728 -9.796 1.00 9.20 N ATOM 407 CA TYR A 63 -21.471 19.041 -9.459 1.00 9.99 C ATOM 408 C TYR A 63 -21.841 20.050 -10.530 1.00 10.47 C ATOM 409 O TYR A 63 -21.698 19.786 -11.722 1.00 13.07 O ATOM 410 CB TYR A 63 -19.948 18.966 -9.336 1.00 10.23 C ATOM 411 CG TYR A 63 -19.283 20.236 -8.855 1.00 9.26 C ATOM 412 CD1 TYR A 63 -18.682 21.119 -9.746 1.00 10.20 C ATOM 413 CD2 TYR A 63 -19.207 20.524 -7.501 1.00 9.34 C ATOM 414 CE1 TYR A 63 -18.017 22.250 -9.291 1.00 10.45 C ATOM 415 CE2 TYR A 63 -18.550 21.642 -7.041 1.00 10.73 C ATOM 416 CZ TYR A 63 -17.955 22.500 -7.932 1.00 10.52 C ATOM 417 OH TYR A 63 -17.285 23.595 -7.434 1.00 11.91 O ATOM 418 HH TYR A 63 -16.910 24.120 -8.185 1.00 0.00 H ATOM 419 H TYR A 63 -21.930 17.383 -10.774 1.00 0.00 H ATOM 420 N ASP A 64 -22.312 21.211 -10.099 1.00 9.85 N ATOM 421 CA ASP A 64 -22.614 22.297 -11.017 1.00 12.09 C ATOM 422 C ASP A 64 -21.626 23.427 -10.783 1.00 11.44 C ATOM 423 O ASP A 64 -21.467 23.897 -9.658 1.00 12.06 O ATOM 424 CB ASP A 64 -24.044 22.786 -10.790 1.00 13.46 C ATOM 425 CG ASP A 64 -25.070 21.700 -11.041 1.00 17.78 C ATOM 426 OD1 ASP A 64 -25.572 21.114 -10.058 1.00 22.79 O ATOM 427 OD2 ASP A 64 -25.370 21.434 -12.222 1.00 20.18 O ATOM 428 H ASP A 64 -22.469 21.349 -9.080 1.00 0.00 H ATOM 429 N GLU A 65 -20.955 23.855 -11.845 1.00 12.38 N ATOM 430 CA GLU A 65 -19.921 24.869 -11.712 1.00 14.10 C ATOM 431 C GLU A 65 -20.515 26.244 -11.431 1.00 13.63 C ATOM 432 O GLU A 65 -21.610 26.574 -11.899 1.00 14.16 O ATOM 433 CB GLU A 65 -19.063 24.915 -12.979 1.00 17.45 C ATOM 434 CG GLU A 65 -18.298 23.625 -13.242 1.00 24.28 C ATOM 435 CD GLU A 65 -17.322 23.744 -14.398 1.00 27.76 C ATOM 436 OE1 GLU A 65 -16.298 24.445 -14.245 1.00 31.59 O ATOM 437 OE2 GLU A 65 -17.578 23.135 -15.458 1.00 30.49 O ATOM 438 H GLU A 65 -21.171 23.461 -12.783 1.00 0.00 H ATOM 439 N LYS A 66 -19.786 27.035 -10.650 1.00 14.38 N ATOM 440 CA LYS A 66 -20.155 28.417 -10.376 1.00 14.27 C ATOM 441 C LYS A 66 -21.473 28.538 -9.617 1.00 13.95 C ATOM 442 O LYS A 66 -22.236 29.484 -9.823 1.00 15.08 O ATOM 443 CB LYS A 66 -20.226 29.204 -11.687 1.00 17.28 C ATOM 444 CG LYS A 66 -18.903 29.251 -12.437 1.00 22.05 C ATOM 445 CD LYS A 66 -19.065 29.845 -13.825 1.00 26.02 C ATOM 446 CE LYS A 66 -17.723 29.979 -14.529 1.00 28.94 C ATOM 447 NZ LYS A 66 -16.838 30.969 -13.857 1.00 31.28 N ATOM 448 HZ1 LYS A 66 -17.300 31.901 -13.856 1.00 0.00 H ATOM 449 HZ2 LYS A 66 -16.663 30.667 -12.877 1.00 0.00 H ATOM 450 HZ3 LYS A 66 -15.935 31.029 -14.369 1.00 0.00 H ATOM 451 H LYS A 66 -18.920 26.653 -10.219 1.00 0.00 H ATOM 452 N GLN A 67 -21.738 27.575 -8.740 1.00 12.48 N ATOM 453 CA GLN A 67 -22.879 27.660 -7.839 1.00 13.40 C ATOM 454 C GLN A 67 -22.404 27.651 -6.383 1.00 14.65 C ATOM 455 O GLN A 67 -21.708 28.571 -5.953 1.00 16.62 O ATOM 456 CB GLN A 67 -23.846 26.499 -8.098 1.00 13.42 C ATOM 457 CG GLN A 67 -24.307 26.378 -9.552 1.00 12.80 C ATOM 458 CD GLN A 67 -25.014 27.624 -10.060 1.00 14.10 C ATOM 459 OE1 GLN A 67 -25.532 28.421 -9.279 1.00 16.16 O ATOM 460 NE2 GLN A 67 -25.040 27.793 -11.378 1.00 13.85 N ATOM 461 HE22 GLN A 67 -24.589 27.093 -12.001 1.00 0.00 H ATOM 462 HE21 GLN A 67 -25.512 28.625 -11.786 1.00 0.00 H ATOM 463 H GLN A 67 -21.117 26.742 -8.696 1.00 0.00 H ATOM 464 N GLN A 68 -22.768 26.615 -5.630 1.00 14.11 N ATOM 465 CA GLN A 68 -22.444 26.547 -4.204 1.00 14.13 C ATOM 466 C GLN A 68 -21.226 25.677 -3.894 1.00 13.26 C ATOM 467 O GLN A 68 -20.877 25.484 -2.731 1.00 13.57 O ATOM 468 CB GLN A 68 -23.644 26.022 -3.407 1.00 16.28 C ATOM 469 CG GLN A 68 -24.807 26.992 -3.298 1.00 20.46 C ATOM 470 CD GLN A 68 -25.576 27.133 -4.595 1.00 21.77 C ATOM 471 OE1 GLN A 68 -26.054 26.147 -5.159 1.00 24.23 O ATOM 472 NE2 GLN A 68 -25.699 28.363 -5.076 1.00 24.39 N ATOM 473 HE22 GLN A 68 -25.279 29.166 -4.565 1.00 0.00 H ATOM 474 HE21 GLN A 68 -26.216 28.525 -5.964 1.00 0.00 H ATOM 475 H GLN A 68 -23.297 25.833 -6.067 1.00 0.00 H ATOM 476 N HIS A 69 -20.594 25.148 -4.937 1.00 11.10 N ATOM 477 CA HIS A 69 -19.421 24.290 -4.786 1.00 12.13 C ATOM 478 C HIS A 69 -19.758 22.995 -4.046 1.00 10.15 C ATOM 479 O HIS A 69 -18.916 22.432 -3.343 1.00 12.20 O ATOM 480 CB HIS A 69 -18.308 25.042 -4.046 1.00 15.17 C ATOM 481 CG HIS A 69 -18.135 26.460 -4.500 1.00 16.38 C ATOM 482 ND1 HIS A 69 -17.842 26.794 -5.804 1.00 20.03 N ATOM 483 CD2 HIS A 69 -18.237 27.629 -3.825 1.00 19.24 C ATOM 484 CE1 HIS A 69 -17.772 28.109 -5.914 1.00 20.88 C ATOM 485 NE2 HIS A 69 -18.008 28.639 -4.728 1.00 21.69 N ATOM 486 H HIS A 69 -20.947 25.352 -5.894 1.00 0.00 H ATOM 487 N ILE A 70 -20.991 22.526 -4.210 1.00 9.83 N ATOM 488 CA ILE A 70 -21.463 21.321 -3.532 1.00 9.61 C ATOM 489 C ILE A 70 -21.535 20.134 -4.486 1.00 8.36 C ATOM 490 O ILE A 70 -22.018 20.265 -5.607 1.00 9.44 O ATOM 491 CB ILE A 70 -22.874 21.535 -2.940 1.00 11.18 C ATOM 492 CG1 ILE A 70 -22.848 22.668 -1.915 1.00 13.62 C ATOM 493 CG2 ILE A 70 -23.373 20.249 -2.305 1.00 12.95 C ATOM 494 CD1 ILE A 70 -21.923 22.416 -0.748 1.00 14.76 C ATOM 495 H ILE A 70 -21.642 23.034 -4.842 1.00 0.00 H ATOM 496 N VAL A 71 -21.060 18.977 -4.035 1.00 8.95 N ATOM 497 CA VAL A 71 -21.297 17.728 -4.743 1.00 9.79 C ATOM 498 C VAL A 71 -22.559 17.079 -4.190 1.00 10.73 C ATOM 499 O VAL A 71 -22.653 16.796 -2.997 1.00 11.33 O ATOM 500 CB VAL A 71 -20.109 16.753 -4.581 1.00 8.76 C ATOM 501 CG1 VAL A 71 -20.438 15.414 -5.221 1.00 10.91 C ATOM 502 CG2 VAL A 71 -18.867 17.343 -5.225 1.00 10.63 C ATOM 503 H VAL A 71 -20.506 18.964 -3.155 1.00 0.00 H ATOM 504 N HIS A 72 -23.532 16.858 -5.067 1.00 10.13 N ATOM 505 CA HIS A 72 -24.802 16.264 -4.672 1.00 11.13 C ATOM 506 C HIS A 72 -24.817 14.803 -5.093 1.00 13.14 C ATOM 507 O HIS A 72 -24.922 14.494 -6.279 1.00 15.27 O ATOM 508 CB HIS A 72 -25.958 17.014 -5.336 1.00 12.54 C ATOM 509 CG HIS A 72 -26.070 18.442 -4.908 1.00 13.10 C ATOM 510 ND1 HIS A 72 -26.658 18.816 -3.720 1.00 12.81 N ATOM 511 CD2 HIS A 72 -25.663 19.589 -5.504 1.00 15.18 C ATOM 512 CE1 HIS A 72 -26.609 20.131 -3.601 1.00 13.86 C ATOM 513 NE2 HIS A 72 -26.011 20.623 -4.671 1.00 15.16 N ATOM 514 H HIS A 72 -23.383 17.116 -6.063 1.00 0.00 H ATOM 515 N CYS A 73 -24.707 13.907 -4.118 1.00 13.43 N ATOM 516 CA CYS A 73 -24.445 12.503 -4.412 1.00 13.98 C ATOM 517 C CYS A 73 -25.370 11.533 -3.679 1.00 13.81 C ATOM 518 O CYS A 73 -25.045 10.354 -3.532 1.00 13.68 O ATOM 519 CB CYS A 73 -22.989 12.174 -4.079 1.00 16.78 C ATOM 520 SG CYS A 73 -22.466 12.708 -2.432 1.00 16.24 S ATOM 521 H CYS A 73 -24.809 14.212 -3.129 1.00 0.00 H ATOM 522 N SER A 74 -26.523 12.023 -3.232 1.00 15.12 N ATOM 523 CA SER A 74 -27.429 11.218 -2.415 1.00 15.70 C ATOM 524 C SER A 74 -27.988 10.004 -3.156 1.00 15.46 C ATOM 525 O SER A 74 -28.317 8.993 -2.539 1.00 17.00 O ATOM 526 CB SER A 74 -28.590 12.077 -1.902 1.00 17.76 C ATOM 527 OG SER A 74 -29.407 12.528 -2.969 1.00 19.62 O ATOM 528 HG SER A 74 -28.863 13.072 -3.592 1.00 0.00 H ATOM 529 H SER A 74 -26.786 13.001 -3.469 1.00 0.00 H ATOM 530 N ASN A 75 -28.100 10.109 -4.475 1.00 12.57 N ATOM 531 CA ASN A 75 -28.672 9.032 -5.276 1.00 12.25 C ATOM 532 C ASN A 75 -27.613 8.313 -6.099 1.00 10.72 C ATOM 533 O ASN A 75 -27.935 7.536 -6.998 1.00 11.14 O ATOM 534 CB ASN A 75 -29.753 9.590 -6.204 1.00 14.70 C ATOM 535 CG ASN A 75 -30.973 10.078 -5.447 1.00 18.48 C ATOM 536 OD1 ASN A 75 -31.433 11.203 -5.645 1.00 23.68 O ATOM 537 ND2 ASN A 75 -31.504 9.231 -4.576 1.00 20.18 N ATOM 538 HD22 ASN A 75 -31.081 8.290 -4.442 1.00 0.00 H ATOM 539 HD21 ASN A 75 -32.343 9.507 -4.027 1.00 0.00 H ATOM 540 H ASN A 75 -27.773 10.976 -4.947 1.00 0.00 H ATOM 541 N ASP A 76 -26.349 8.576 -5.790 1.00 10.49 N ATOM 542 CA ASP A 76 -25.249 8.020 -6.565 1.00 10.18 C ATOM 543 C ASP A 76 -24.456 7.032 -5.728 1.00 9.58 C ATOM 544 O ASP A 76 -24.368 7.166 -4.510 1.00 9.73 O ATOM 545 CB ASP A 76 -24.319 9.138 -7.040 1.00 10.29 C ATOM 546 CG ASP A 76 -23.322 8.660 -8.072 1.00 11.16 C ATOM 547 OD1 ASP A 76 -23.650 8.712 -9.275 1.00 12.69 O ATOM 548 OD2 ASP A 76 -22.221 8.223 -7.684 1.00 10.60 O ATOM 549 H ASP A 76 -26.140 9.192 -4.978 1.00 0.00 H ATOM 550 N PRO A 77 -23.845 6.032 -6.378 1.00 9.82 N ATOM 551 CA PRO A 77 -22.939 5.131 -5.664 1.00 10.45 C ATOM 552 C PRO A 77 -21.910 5.860 -4.799 1.00 10.46 C ATOM 553 O PRO A 77 -21.539 5.372 -3.736 1.00 11.47 O ATOM 554 CB PRO A 77 -22.293 4.320 -6.786 1.00 12.30 C ATOM 555 CG PRO A 77 -23.351 4.284 -7.846 1.00 12.10 C ATOM 556 CD PRO A 77 -24.004 5.641 -7.791 1.00 11.78 C ATOM 557 N LEU A 78 -21.460 7.028 -5.244 1.00 10.98 N ATOM 558 CA LEU A 78 -20.447 7.769 -4.495 1.00 11.11 C ATOM 559 C LEU A 78 -20.950 8.153 -3.106 1.00 12.67 C ATOM 560 O LEU A 78 -20.189 8.153 -2.134 1.00 12.72 O ATOM 561 CB LEU A 78 -20.040 9.034 -5.250 1.00 11.52 C ATOM 562 CG LEU A 78 -18.923 9.842 -4.584 1.00 12.43 C ATOM 563 CD1 LEU A 78 -17.663 8.996 -4.505 1.00 14.21 C ATOM 564 CD2 LEU A 78 -18.665 11.115 -5.372 1.00 14.48 C ATOM 565 H LEU A 78 -21.832 7.419 -6.133 1.00 0.00 H ATOM 566 N GLY A 79 -22.236 8.474 -3.019 1.00 14.19 N ATOM 567 CA GLY A 79 -22.805 8.896 -1.753 1.00 17.08 C ATOM 568 C GLY A 79 -22.695 7.831 -0.680 1.00 17.58 C ATOM 569 O GLY A 79 -22.525 8.147 0.492 1.00 19.09 O ATOM 570 H GLY A 79 -22.839 8.422 -3.865 1.00 0.00 H ATOM 571 N GLU A 80 -22.785 6.566 -1.079 1.00 19.82 N ATOM 572 CA GLU A 80 -22.719 5.460 -0.130 1.00 19.27 C ATOM 573 C GLU A 80 -21.293 5.165 0.316 1.00 17.72 C ATOM 574 O GLU A 80 -21.036 4.945 1.498 1.00 18.81 O ATOM 575 CB GLU A 80 -23.321 4.196 -0.746 1.00 23.15 C ATOM 576 CG GLU A 80 -24.807 4.278 -1.025 1.00 26.22 C ATOM 577 CD GLU A 80 -25.339 3.013 -1.665 1.00 26.67 C ATOM 578 OE1 GLU A 80 -25.468 2.987 -2.903 1.00 28.32 O ATOM 579 OE2 GLU A 80 -25.622 2.045 -0.930 1.00 30.29 O ATOM 580 H GLU A 80 -22.905 6.360 -2.091 1.00 0.00 H ATOM 581 N LEU A 81 -20.365 5.157 -0.635 1.00 13.92 N ATOM 582 CA LEU A 81 -18.967 4.911 -0.317 1.00 13.81 C ATOM 583 C LEU A 81 -18.444 6.003 0.603 1.00 12.32 C ATOM 584 O LEU A 81 -17.595 5.753 1.458 1.00 13.87 O ATOM 585 CB LEU A 81 -18.135 4.869 -1.598 1.00 12.35 C ATOM 586 CG LEU A 81 -18.520 3.757 -2.574 1.00 12.23 C ATOM 587 CD1 LEU A 81 -17.572 3.755 -3.761 1.00 13.42 C ATOM 588 CD2 LEU A 81 -18.466 2.424 -1.855 1.00 11.45 C ATOM 589 H LEU A 81 -20.643 5.329 -1.622 1.00 0.00 H ATOM 590 N PHE A 82 -18.961 7.214 0.411 1.00 13.38 N ATOM 591 CA PHE A 82 -18.577 8.367 1.218 1.00 14.45 C ATOM 592 C PHE A 82 -19.486 8.524 2.442 1.00 17.49 C ATOM 593 O PHE A 82 -19.027 8.925 3.511 1.00 21.39 O ATOM 594 CB PHE A 82 -18.646 9.645 0.375 1.00 12.44 C ATOM 595 CG PHE A 82 -17.410 9.919 -0.443 1.00 10.35 C ATOM 596 CD1 PHE A 82 -16.493 8.919 -0.727 1.00 11.92 C ATOM 597 CD2 PHE A 82 -17.164 11.198 -0.922 1.00 10.65 C ATOM 598 CE1 PHE A 82 -15.353 9.195 -1.475 1.00 11.39 C ATOM 599 CE2 PHE A 82 -16.034 11.478 -1.666 1.00 10.69 C ATOM 600 CZ PHE A 82 -15.128 10.478 -1.942 1.00 10.79 C ATOM 601 H PHE A 82 -19.666 7.343 -0.343 1.00 0.00 H ATOM 602 N GLY A 83 -20.773 8.224 2.272 1.00 16.97 N ATOM 603 CA GLY A 83 -21.717 8.291 3.376 1.00 18.57 C ATOM 604 C GLY A 83 -22.494 9.594 3.507 1.00 16.95 C ATOM 605 O GLY A 83 -22.884 9.976 4.613 1.00 17.26 O ATOM 606 H GLY A 83 -21.109 7.936 1.331 1.00 0.00 H ATOM 607 N VAL A 84 -22.742 10.275 2.391 1.00 17.62 N ATOM 608 CA VAL A 84 -23.356 11.601 2.438 1.00 14.94 C ATOM 609 C VAL A 84 -24.392 11.856 1.346 1.00 16.09 C ATOM 610 O VAL A 84 -24.401 11.186 0.314 1.00 16.39 O ATOM 611 CB VAL A 84 -22.285 12.708 2.342 1.00 16.40 C ATOM 612 CG1 VAL A 84 -21.322 12.596 3.506 1.00 14.96 C ATOM 613 CG2 VAL A 84 -21.536 12.596 1.024 1.00 16.76 C ATOM 614 H VAL A 84 -22.495 9.857 1.471 1.00 0.00 H ATOM 615 N GLN A 85 -25.264 12.833 1.588 1.00 14.21 N ATOM 616 CA GLN A 85 -26.166 13.343 0.560 1.00 16.07 C ATOM 617 C GLN A 85 -25.412 14.357 -0.286 1.00 15.01 C ATOM 618 O GLN A 85 -25.676 14.512 -1.479 1.00 16.52 O ATOM 619 CB GLN A 85 -27.369 14.041 1.194 1.00 17.74 C ATOM 620 CG GLN A 85 -28.247 13.159 2.058 1.00 21.39 C ATOM 621 CD GLN A 85 -29.387 13.938 2.687 1.00 24.03 C ATOM 622 OE1 GLN A 85 -30.418 14.173 2.054 1.00 26.07 O ATOM 623 NE2 GLN A 85 -29.205 14.348 3.937 1.00 25.32 N ATOM 624 HE22 GLN A 85 -28.318 14.127 4.433 1.00 0.00 H ATOM 625 HE21 GLN A 85 -29.949 14.890 4.420 1.00 0.00 H ATOM 626 H GLN A 85 -25.304 13.246 2.541 1.00 0.00 H ATOM 627 N GLU A 86 -24.484 15.058 0.356 1.00 13.73 N ATOM 628 CA GLU A 86 -23.711 16.098 -0.300 1.00 12.35 C ATOM 629 C GLU A 86 -22.464 16.416 0.513 1.00 11.05 C ATOM 630 O GLU A 86 -22.355 16.058 1.683 1.00 11.43 O ATOM 631 CB GLU A 86 -24.552 17.369 -0.458 1.00 12.57 C ATOM 632 CG GLU A 86 -24.887 18.073 0.854 1.00 12.71 C ATOM 633 CD GLU A 86 -25.443 19.473 0.645 1.00 12.54 C ATOM 634 OE1 GLU A 86 -26.507 19.606 0.006 1.00 13.01 O ATOM 635 OE2 GLU A 86 -24.816 20.443 1.120 1.00 14.20 O ATOM 636 H GLU A 86 -24.305 14.856 1.360 1.00 0.00 H ATOM 637 N PHE A 87 -21.517 17.092 -0.122 1.00 10.02 N ATOM 638 CA PHE A 87 -20.404 17.688 0.596 1.00 9.69 C ATOM 639 C PHE A 87 -19.863 18.838 -0.230 1.00 9.24 C ATOM 640 O PHE A 87 -20.072 18.891 -1.441 1.00 9.05 O ATOM 641 CB PHE A 87 -19.301 16.654 0.849 1.00 11.36 C ATOM 642 CG PHE A 87 -18.716 16.063 -0.401 1.00 9.98 C ATOM 643 CD1 PHE A 87 -17.624 16.652 -1.016 1.00 11.89 C ATOM 644 CD2 PHE A 87 -19.247 14.909 -0.954 1.00 10.91 C ATOM 645 CE1 PHE A 87 -17.074 16.103 -2.160 1.00 12.41 C ATOM 646 CE2 PHE A 87 -18.702 14.354 -2.097 1.00 10.70 C ATOM 647 CZ PHE A 87 -17.613 14.951 -2.702 1.00 11.17 C ATOM 648 H PHE A 87 -21.572 17.198 -1.155 1.00 0.00 H ATOM 649 N SER A 88 -19.176 19.765 0.425 1.00 10.15 N ATOM 650 CA SER A 88 -18.532 20.863 -0.279 1.00 9.20 C ATOM 651 C SER A 88 -17.149 20.447 -0.762 1.00 8.82 C ATOM 652 O SER A 88 -16.400 19.790 -0.035 1.00 8.50 O ATOM 653 CB SER A 88 -18.398 22.073 0.643 1.00 11.24 C ATOM 654 OG SER A 88 -17.492 23.010 0.097 1.00 11.92 O ATOM 655 HG SER A 88 -17.823 23.312 -0.786 1.00 0.00 H ATOM 656 H SER A 88 -19.097 19.706 1.460 1.00 0.00 H ATOM 657 N VAL A 89 -16.805 20.835 -1.985 1.00 8.26 N ATOM 658 CA VAL A 89 -15.492 20.509 -2.525 1.00 8.60 C ATOM 659 C VAL A 89 -14.389 21.323 -1.862 1.00 8.52 C ATOM 660 O VAL A 89 -13.212 21.115 -2.148 1.00 9.61 O ATOM 661 CB VAL A 89 -15.420 20.728 -4.055 1.00 9.55 C ATOM 662 CG1 VAL A 89 -16.441 19.843 -4.750 1.00 9.98 C ATOM 663 CG2 VAL A 89 -15.655 22.187 -4.394 1.00 10.03 C ATOM 664 H VAL A 89 -17.479 21.377 -2.562 1.00 0.00 H ATOM 665 N LYS A 90 -14.767 22.239 -0.974 1.00 8.26 N ATOM 666 CA LYS A 90 -13.790 22.975 -0.177 1.00 9.78 C ATOM 667 C LYS A 90 -13.384 22.222 1.090 1.00 9.34 C ATOM 668 O LYS A 90 -12.389 22.568 1.727 1.00 10.78 O ATOM 669 CB LYS A 90 -14.344 24.346 0.216 1.00 11.45 C ATOM 670 CG LYS A 90 -14.631 25.277 -0.948 1.00 14.36 C ATOM 671 CD LYS A 90 -15.099 26.636 -0.444 1.00 17.25 C ATOM 672 CE LYS A 90 -15.446 27.571 -1.588 1.00 19.12 C ATOM 673 NZ LYS A 90 -15.865 28.910 -1.084 1.00 20.65 N ATOM 674 HZ1 LYS A 90 -16.702 28.804 -0.477 1.00 0.00 H ATOM 675 HZ2 LYS A 90 -15.088 29.331 -0.535 1.00 0.00 H ATOM 676 HZ3 LYS A 90 -16.095 29.526 -1.890 1.00 0.00 H ATOM 677 H LYS A 90 -15.780 22.435 -0.845 1.00 0.00 H ATOM 678 N GLU A 91 -14.154 21.201 1.457 1.00 8.47 N ATOM 679 CA GLU A 91 -13.904 20.453 2.688 1.00 8.75 C ATOM 680 C GLU A 91 -12.861 19.367 2.465 1.00 7.26 C ATOM 681 O GLU A 91 -13.182 18.179 2.475 1.00 7.52 O ATOM 682 CB GLU A 91 -15.196 19.803 3.184 1.00 10.27 C ATOM 683 CG GLU A 91 -16.290 20.779 3.568 1.00 14.37 C ATOM 684 CD GLU A 91 -17.552 20.072 4.024 1.00 17.63 C ATOM 685 OE1 GLU A 91 -18.401 19.753 3.165 1.00 20.34 O ATOM 686 OE2 GLU A 91 -17.693 19.830 5.242 1.00 21.58 O ATOM 687 H GLU A 91 -14.955 20.928 0.852 1.00 0.00 H ATOM 688 N HIS A 92 -11.610 19.765 2.262 1.00 7.33 N ATOM 689 CA HIS A 92 -10.613 18.810 1.811 1.00 7.18 C ATOM 690 C HIS A 92 -10.242 17.749 2.834 1.00 6.35 C ATOM 691 O HIS A 92 -10.062 16.591 2.472 1.00 6.99 O ATOM 692 CB HIS A 92 -9.363 19.536 1.324 1.00 7.78 C ATOM 693 CG HIS A 92 -9.557 20.228 0.013 1.00 8.44 C ATOM 694 ND1 HIS A 92 -8.508 20.677 -0.759 1.00 9.57 N ATOM 695 CD2 HIS A 92 -10.684 20.535 -0.671 1.00 7.91 C ATOM 696 CE1 HIS A 92 -8.981 21.230 -1.863 1.00 9.05 C ATOM 697 NE2 HIS A 92 -10.300 21.156 -1.833 1.00 8.67 N ATOM 698 H HIS A 92 -11.345 20.757 2.426 1.00 0.00 H ATOM 699 N ARG A 93 -10.138 18.112 4.108 1.00 7.29 N ATOM 700 CA ARG A 93 -9.873 17.097 5.124 1.00 7.61 C ATOM 701 C ARG A 93 -10.948 16.020 5.090 1.00 7.71 C ATOM 702 O ARG A 93 -10.653 14.824 5.136 1.00 7.73 O ATOM 703 CB ARG A 93 -9.844 17.720 6.517 1.00 9.94 C ATOM 704 CG ARG A 93 -8.592 18.505 6.840 1.00 11.04 C ATOM 705 CD ARG A 93 -8.649 18.988 8.280 1.00 13.65 C ATOM 706 NE ARG A 93 -7.359 19.480 8.753 1.00 15.09 N ATOM 707 CZ ARG A 93 -7.000 20.758 8.748 1.00 16.34 C ATOM 708 NH1 ARG A 93 -7.835 21.681 8.293 1.00 17.84 N ATOM 709 NH2 ARG A 93 -5.804 21.113 9.200 1.00 18.47 N ATOM 710 HE ARG A 93 -6.677 18.785 9.117 1.00 0.00 H ATOM 711 HH12 ARG A 93 -7.552 22.682 8.290 1.00 0.00 H ATOM 712 HH11 ARG A 93 -8.773 21.405 7.939 1.00 0.00 H ATOM 713 HH22 ARG A 93 -5.523 22.114 9.196 1.00 0.00 H ATOM 714 HH21 ARG A 93 -5.148 20.390 9.558 1.00 0.00 H ATOM 715 H ARG A 93 -10.244 19.110 4.379 1.00 0.00 H ATOM 716 N ARG A 94 -12.202 16.446 5.015 1.00 6.86 N ATOM 717 CA ARG A 94 -13.305 15.499 5.003 1.00 7.60 C ATOM 718 C ARG A 94 -13.225 14.601 3.776 1.00 5.99 C ATOM 719 O ARG A 94 -13.471 13.397 3.860 1.00 6.91 O ATOM 720 CB ARG A 94 -14.644 16.234 5.017 1.00 9.61 C ATOM 721 CG ARG A 94 -14.902 17.001 6.303 1.00 16.09 C ATOM 722 CD ARG A 94 -16.339 17.490 6.380 1.00 19.67 C ATOM 723 NE ARG A 94 -17.291 16.396 6.553 1.00 24.84 N ATOM 724 CZ ARG A 94 -18.417 16.267 5.858 1.00 26.23 C ATOM 725 NH1 ARG A 94 -18.737 17.166 4.936 1.00 28.24 N ATOM 726 NH2 ARG A 94 -19.229 15.244 6.088 1.00 27.59 N ATOM 727 HE ARG A 94 -17.074 15.671 7.266 1.00 0.00 H ATOM 728 HH12 ARG A 94 -19.618 17.063 4.393 1.00 0.00 H ATOM 729 HH11 ARG A 94 -18.107 17.973 4.756 1.00 0.00 H ATOM 730 HH22 ARG A 94 -20.109 15.146 5.543 1.00 0.00 H ATOM 731 HH21 ARG A 94 -18.986 14.540 6.814 1.00 0.00 H ATOM 732 H ARG A 94 -12.398 17.466 4.964 1.00 0.00 H ATOM 733 N ILE A 95 -12.873 15.178 2.633 1.00 5.93 N ATOM 734 CA ILE A 95 -12.807 14.395 1.410 1.00 6.13 C ATOM 735 C ILE A 95 -11.684 13.361 1.471 1.00 5.98 C ATOM 736 O ILE A 95 -11.879 12.210 1.071 1.00 6.26 O ATOM 737 CB ILE A 95 -12.650 15.323 0.184 1.00 6.06 C ATOM 738 CG1 ILE A 95 -13.949 16.115 -0.005 1.00 6.98 C ATOM 739 CG2 ILE A 95 -12.319 14.516 -1.065 1.00 7.41 C ATOM 740 CD1 ILE A 95 -13.827 17.308 -0.909 1.00 7.54 C ATOM 741 H ILE A 95 -12.644 16.192 2.613 1.00 0.00 H ATOM 742 N TYR A 96 -10.522 13.743 1.994 1.00 6.07 N ATOM 743 CA TYR A 96 -9.462 12.762 2.187 1.00 6.48 C ATOM 744 C TYR A 96 -9.898 11.629 3.108 1.00 6.43 C ATOM 745 O TYR A 96 -9.548 10.476 2.878 1.00 6.79 O ATOM 746 CB TYR A 96 -8.205 13.426 2.751 1.00 7.80 C ATOM 747 CG TYR A 96 -7.417 14.209 1.729 1.00 8.10 C ATOM 748 CD1 TYR A 96 -6.870 13.581 0.619 1.00 10.86 C ATOM 749 CD2 TYR A 96 -7.206 15.573 1.880 1.00 9.13 C ATOM 750 CE1 TYR A 96 -6.135 14.288 -0.310 1.00 12.08 C ATOM 751 CE2 TYR A 96 -6.470 16.286 0.956 1.00 10.14 C ATOM 752 CZ TYR A 96 -5.937 15.638 -0.136 1.00 9.79 C ATOM 753 OH TYR A 96 -5.193 16.338 -1.061 1.00 12.05 O ATOM 754 HH TYR A 96 -4.890 15.721 -1.774 1.00 0.00 H ATOM 755 H TYR A 96 -10.371 14.736 2.264 1.00 0.00 H ATOM 756 N ALA A 97 -10.666 11.950 4.143 1.00 6.62 N ATOM 757 CA ALA A 97 -11.131 10.927 5.072 1.00 7.75 C ATOM 758 C ALA A 97 -12.135 9.993 4.404 1.00 7.16 C ATOM 759 O ALA A 97 -12.104 8.775 4.613 1.00 7.63 O ATOM 760 CB ALA A 97 -11.758 11.581 6.297 1.00 7.93 C ATOM 761 H ALA A 97 -10.939 12.942 4.292 1.00 0.00 H ATOM 762 N MET A 98 -13.029 10.559 3.602 1.00 7.09 N ATOM 763 CA MET A 98 -14.021 9.746 2.916 1.00 6.81 C ATOM 764 C MET A 98 -13.378 8.842 1.869 1.00 6.31 C ATOM 765 O MET A 98 -13.801 7.700 1.680 1.00 7.80 O ATOM 766 CB MET A 98 -15.089 10.643 2.283 1.00 7.50 C ATOM 767 CG MET A 98 -15.915 11.396 3.322 1.00 8.58 C ATOM 768 SD MET A 98 -17.299 12.356 2.673 1.00 10.35 S ATOM 769 CE MET A 98 -16.429 13.640 1.770 1.00 11.02 C ATOM 770 H MET A 98 -13.020 11.590 3.463 1.00 0.00 H ATOM 771 N ILE A 99 -12.345 9.337 1.199 1.00 6.58 N ATOM 772 CA ILE A 99 -11.601 8.497 0.276 1.00 7.53 C ATOM 773 C ILE A 99 -10.873 7.395 1.043 1.00 6.75 C ATOM 774 O ILE A 99 -10.864 6.237 0.624 1.00 6.69 O ATOM 775 CB ILE A 99 -10.591 9.335 -0.536 1.00 7.38 C ATOM 776 CG1 ILE A 99 -11.347 10.248 -1.504 1.00 7.59 C ATOM 777 CG2 ILE A 99 -9.635 8.427 -1.281 1.00 8.47 C ATOM 778 CD1 ILE A 99 -10.475 11.269 -2.204 1.00 9.17 C ATOM 779 H ILE A 99 -12.067 10.330 1.335 1.00 0.00 H ATOM 780 N SER A 100 -10.284 7.749 2.179 1.00 6.98 N ATOM 781 CA SER A 100 -9.505 6.791 2.947 1.00 6.40 C ATOM 782 C SER A 100 -10.336 5.600 3.410 1.00 7.50 C ATOM 783 O SER A 100 -9.818 4.488 3.527 1.00 8.23 O ATOM 784 CB SER A 100 -8.869 7.491 4.145 1.00 8.27 C ATOM 785 OG SER A 100 -7.886 8.415 3.716 1.00 12.60 O ATOM 786 HG SER A 100 -8.306 9.095 3.132 1.00 0.00 H ATOM 787 H SER A 100 -10.381 8.725 2.524 1.00 0.00 H ATOM 788 N ARG A 101 -11.622 5.830 3.663 1.00 7.13 N ATOM 789 CA ARG A 101 -12.548 4.748 4.001 1.00 9.24 C ATOM 790 C ARG A 101 -12.508 3.663 2.938 1.00 8.82 C ATOM 791 O ARG A 101 -12.821 2.501 3.206 1.00 11.32 O ATOM 792 CB ARG A 101 -13.984 5.269 4.078 1.00 12.44 C ATOM 793 CG ARG A 101 -14.294 6.166 5.255 1.00 16.83 C ATOM 794 CD ARG A 101 -15.703 6.733 5.131 1.00 18.17 C ATOM 795 NE ARG A 101 -16.662 5.728 4.682 1.00 23.03 N ATOM 796 CZ ARG A 101 -17.981 5.857 4.784 1.00 24.46 C ATOM 797 NH1 ARG A 101 -18.781 4.893 4.349 1.00 24.81 N ATOM 798 NH2 ARG A 101 -18.500 6.951 5.324 1.00 27.08 N ATOM 799 HE ARG A 101 -16.290 4.856 4.255 1.00 0.00 H ATOM 800 HH12 ARG A 101 -19.813 4.997 4.430 1.00 0.00 H ATOM 801 HH11 ARG A 101 -18.377 4.033 3.927 1.00 0.00 H ATOM 802 HH22 ARG A 101 -19.532 7.052 5.404 1.00 0.00 H ATOM 803 HH21 ARG A 101 -17.875 7.708 5.668 1.00 0.00 H ATOM 804 H ARG A 101 -11.979 6.806 3.619 1.00 0.00 H ATOM 805 N ASN A 102 -12.144 4.061 1.724 1.00 9.16 N ATOM 806 CA ASN A 102 -12.285 3.205 0.556 1.00 9.65 C ATOM 807 C ASN A 102 -10.940 2.827 -0.037 1.00 9.06 C ATOM 808 O ASN A 102 -10.826 2.577 -1.233 1.00 10.41 O ATOM 809 CB ASN A 102 -13.146 3.910 -0.489 1.00 10.69 C ATOM 810 CG ASN A 102 -14.566 4.116 -0.014 1.00 11.40 C ATOM 811 OD1 ASN A 102 -15.383 3.197 -0.059 1.00 13.02 O ATOM 812 ND2 ASN A 102 -14.870 5.321 0.452 1.00 11.79 N ATOM 813 HD22 ASN A 102 -14.147 6.069 0.471 1.00 0.00 H ATOM 814 HD21 ASN A 102 -15.831 5.518 0.798 1.00 0.00 H ATOM 815 H ASN A 102 -11.746 5.014 1.605 1.00 0.00 H ATOM 816 N LEU A 103 -9.921 2.784 0.808 1.00 9.26 N ATOM 817 CA LEU A 103 -8.613 2.301 0.400 1.00 10.87 C ATOM 818 C LEU A 103 -8.283 1.018 1.152 1.00 12.15 C ATOM 819 O LEU A 103 -8.719 0.819 2.289 1.00 14.91 O ATOM 820 CB LEU A 103 -7.545 3.360 0.681 1.00 11.25 C ATOM 821 CG LEU A 103 -7.748 4.702 -0.024 1.00 10.83 C ATOM 822 CD1 LEU A 103 -6.647 5.667 0.388 1.00 11.63 C ATOM 823 CD2 LEU A 103 -7.748 4.500 -1.530 1.00 10.67 C ATOM 824 H LEU A 103 -10.061 3.104 1.788 1.00 0.00 H ATOM 825 N VAL A 104 -7.521 0.146 0.506 1.00 12.68 N ATOM 826 CA VAL A 104 -7.060 -1.091 1.124 1.00 16.21 C ATOM 827 C VAL A 104 -5.757 -0.798 1.852 1.00 18.39 C ATOM 828 O VAL A 104 -5.661 -0.931 3.073 1.00 21.83 O ATOM 829 CB VAL A 104 -6.789 -2.173 0.058 1.00 15.70 C ATOM 830 CG1 VAL A 104 -6.303 -3.448 0.720 1.00 17.67 C ATOM 831 CG2 VAL A 104 -8.047 -2.430 -0.750 1.00 17.59 C ATOM 832 H VAL A 104 -7.243 0.352 -0.475 1.00 0.00 H ATOM 833 N SER A 105 -4.757 -0.400 1.075 1.00 20.12 N ATOM 834 CA SER A 105 -3.494 0.089 1.602 1.00 21.65 C ATOM 835 C SER A 105 -3.127 1.372 0.861 1.00 21.25 C ATOM 836 O SER A 105 -3.944 1.811 0.017 1.00 14.21 O ATOM 837 CB SER A 105 -2.397 -0.963 1.411 1.00 22.88 C ATOM 838 OG SER A 105 -2.336 -1.408 0.065 1.00 26.59 O ATOM 839 OXT SER A 105 -2.038 1.923 1.131 1.00 24.06 O ATOM 840 HG SER A 105 -2.141 -0.639 -0.527 1.00 0.00 H ATOM 841 H SER A 105 -4.883 -0.440 0.043 1.00 0.00 H TER 842 SER A 105 HETATM 843 O HOH 1 -12.842 19.345 5.650 1.00 10.48 O HETATM 844 O HOH 2 -10.342 10.075 -15.551 1.00 11.82 O HETATM 845 O HOH 3 -5.694 15.805 -8.270 1.00 12.28 O HETATM 846 O HOH 4 -20.258 25.301 -7.707 1.00 12.22 O HETATM 847 O HOH 5 -23.860 25.880 -13.338 1.00 12.57 O HETATM 848 O HOH 6 -27.068 11.915 -6.476 1.00 16.34 O HETATM 849 O HOH 7 -0.555 12.357 -4.167 1.00 13.66 O HETATM 850 O HOH 8 -13.581 -3.342 -8.913 1.00 13.71 O HETATM 851 O HOH 9 -0.236 9.557 -2.630 1.00 12.74 O HETATM 852 O HOH 10 -4.006 7.972 -13.589 1.00 12.89 O HETATM 853 O HOH 11 -7.211 -1.388 -6.585 1.00 13.67 O HETATM 854 O HOH 12 -23.340 23.962 -5.675 1.00 15.68 O HETATM 855 O HOH 13 -10.517 20.924 5.274 1.00 19.62 O HETATM 856 O HOH 14 -27.752 16.727 -2.155 1.00 15.28 O HETATM 857 O HOH 15 -15.328 12.778 -17.032 1.00 16.43 O HETATM 858 O HOH 16 -8.031 16.756 -9.226 1.00 15.46 O HETATM 859 O HOH 17 -22.605 22.064 -7.389 1.00 17.80 O HETATM 860 O HOH 18 -24.351 23.167 -14.200 1.00 15.81 O HETATM 861 O HOH 19 -11.233 3.117 -17.663 1.00 15.01 O HETATM 862 O HOH 20 -8.466 13.761 -18.362 1.00 16.33 O HETATM 863 O HOH 21 -28.859 5.108 -8.148 1.00 16.47 O HETATM 864 O HOH 22 -26.665 15.042 -8.476 1.00 17.65 O HETATM 865 O HOH 23 -4.997 5.761 -15.078 1.00 17.98 O HETATM 866 O HOH 24 -8.552 -3.633 -4.122 1.00 17.28 O HETATM 867 O HOH 25 -14.986 10.139 -17.890 1.00 16.55 O HETATM 868 O HOH 26 -15.127 0.605 -0.568 1.00 19.65 O HETATM 869 O HOH 27 -10.699 15.920 -12.336 1.00 18.21 O HETATM 870 O HOH 28 -26.042 9.382 -10.174 1.00 22.01 O HETATM 871 O HOH 29 0.667 2.885 -9.586 1.00 18.99 O HETATM 872 O HOH 30 -21.696 22.713 -14.464 1.00 18.96 O HETATM 873 O HOH 31 -19.695 26.752 -16.359 1.00 21.04 O HETATM 874 O HOH 32 -1.290 0.798 -1.134 1.00 24.67 O HETATM 875 O HOH 33 -26.716 13.410 -10.798 1.00 18.60 O HETATM 876 O HOH 34 -6.529 7.127 -17.473 1.00 19.54 O HETATM 877 O HOH 35 -17.674 13.075 6.365 1.00 19.61 O HETATM 878 O HOH 36 -7.071 -4.074 -7.372 1.00 21.03 O HETATM 879 O HOH 37 0.564 5.748 -10.083 1.00 26.04 O HETATM 880 O HOH 38 -5.356 16.628 -17.315 1.00 21.92 O HETATM 881 O HOH 39 -24.847 14.717 3.819 1.00 20.95 O HETATM 882 O HOH 40 -21.262 17.537 -15.851 1.00 24.94 O HETATM 883 O HOH 41 2.336 11.398 -2.988 1.00 30.86 O HETATM 884 O HOH 42 -9.313 1.972 -19.969 1.00 29.94 O HETATM 885 O HOH 43 -10.472 20.746 -10.017 1.00 22.57 O HETATM 886 O HOH 44 -16.378 0.251 -13.594 1.00 25.17 O HETATM 887 O HOH 45 8.405 12.078 -1.828 1.00 23.80 O HETATM 888 O HOH 46 -9.568 -4.631 -6.608 1.00 29.97 O HETATM 889 O HOH 47 -12.632 18.392 -16.076 1.00 21.94 O HETATM 890 O HOH 48 -21.627 26.426 -0.072 1.00 23.68 O HETATM 891 O HOH 49 -3.772 3.750 2.167 1.00 23.79 O HETATM 892 O HOH 50 -19.074 18.311 7.651 1.00 29.07 O HETATM 893 O HOH 51 -21.788 5.025 -11.105 1.00 28.76 O HETATM 894 O HOH 52 -18.939 31.211 -3.269 1.00 27.24 O HETATM 895 O HOH 53 -18.093 28.805 0.525 1.00 29.57 O HETATM 896 O HOH 54 -31.136 7.032 -5.822 1.00 32.55 O HETATM 897 O HOH 55 -26.777 19.579 -16.487 1.00 31.62 O HETATM 898 O HOH 56 -26.531 29.471 -7.186 1.00 28.37 O HETATM 899 O HOH 57 -23.915 5.399 3.043 1.00 28.01 O HETATM 900 O HOH 58 -28.190 16.918 -18.452 1.00 28.98 O HETATM 901 O HOH 59 -9.873 22.321 3.246 1.00 27.30 O HETATM 902 O HOH 60 -27.769 14.476 -3.551 1.00 28.32 O HETATM 903 O HOH 61 -25.791 8.496 0.326 1.00 29.46 O HETATM 904 O HOH 62 -25.927 23.459 -4.764 1.00 23.43 O HETATM 905 O HOH 63 -24.285 8.012 -16.023 1.00 27.33 O HETATM 906 O HOH 64 -11.045 -3.905 -12.272 1.00 29.48 O HETATM 907 O HOH 65 -25.802 10.650 -12.580 1.00 25.88 O HETATM 908 O HOH 66 -18.663 10.177 5.745 1.00 23.58 O HETATM 909 O HOH 67 -15.665 20.299 7.182 1.00 31.54 O HETATM 910 O HOH 68 -28.962 14.174 -5.938 1.00 28.84 O HETATM 911 O HOH 69 -9.931 23.823 0.918 1.00 27.90 O HETATM 912 O HOH 70 -22.169 20.548 2.027 1.00 25.27 O HETATM 913 O HOH 71 -21.121 19.224 4.202 1.00 26.70 O HETATM 914 O HOH 72 -26.185 7.447 -2.444 1.00 25.64 O HETATM 915 O HOH 73 -12.909 -2.179 -11.445 1.00 21.65 O HETATM 916 O HOH 74 -17.013 24.298 2.968 1.00 27.62 O HETATM 917 O HOH 75 -11.587 23.125 -8.966 1.00 30.15 O HETATM 918 O HOH 76 -28.139 15.686 -14.465 1.00 29.70 O HETATM 919 O HOH 77 -12.683 31.084 -2.380 1.00 28.75 O HETATM 920 O HOH 78 -28.337 8.027 -10.003 1.00 32.14 O HETATM 921 O HOH 79 -22.660 14.029 -18.083 1.00 29.30 O HETATM 922 O HOH 80 -15.977 30.629 -3.216 1.00 31.62 O HETATM 923 O HOH 81 -15.968 31.339 -6.715 1.00 28.81 O HETATM 924 O HOH 82 -24.607 11.753 -16.416 1.00 29.63 O HETATM 925 O HOH 83 -21.090 32.153 -9.222 1.00 28.45 O HETATM 926 O HOH 84 -27.466 11.252 -9.019 1.00 20.54 O HETATM 927 O HOH 85 -26.773 16.934 -20.766 1.00 22.36 O HETATM 928 O HOH 86 -28.948 28.089 -7.193 1.00 19.75 O HETATM 929 O HOH 87 10.688 5.150 -0.463 1.00 21.21 O HETATM 930 O HOH 88 -21.231 7.741 -16.911 1.00 26.78 O HETATM 931 O HOH 89 -18.756 25.999 -18.760 1.00 23.73 O HETATM 932 O HOH 90 -12.876 21.960 5.734 1.00 22.81 O HETATM 933 O HOH 91 -21.012 29.107 -0.097 1.00 23.90 O HETATM 934 O HOH 92 -21.744 24.848 2.284 1.00 27.20 O HETATM 935 O HOH 93 -4.535 17.085 -5.760 1.00 27.30 O HETATM 936 O HOH 94 -32.159 7.954 -8.491 1.00 30.97 O HETATM 937 O HOH 95 -16.049 1.227 -16.287 1.00 28.36 O HETATM 938 O HOH 96 -18.766 25.128 -0.799 1.00 25.76 O HETATM 939 O HOH 97 -17.057 29.815 -8.680 1.00 26.69 O HETATM 940 O HOH 98 -11.402 22.129 8.106 1.00 28.13 O HETATM 941 O HOH 99 -11.496 1.864 -3.227 1.00 32.89 O HETATM 942 O HOH 100 -13.216 24.535 -10.394 1.00 31.07 O HETATM 943 O HOH 101 -12.117 24.134 4.279 1.00 26.63 O HETATM 944 O HOH 102 -5.905 -6.277 -6.254 1.00 28.63 O HETATM 945 O HOH 103 -22.814 18.889 -14.010 1.00 27.84 O HETATM 946 O HOH 104 -3.496 6.413 2.444 1.00 26.65 O HETATM 947 O HOH 105 -16.736 -0.818 1.904 1.00 26.62 O HETATM 948 O HOH 106 -23.026 33.843 -7.904 1.00 27.44 O HETATM 949 O HOH 107 -17.382 26.909 -15.201 1.00 29.20 O HETATM 950 O HOH 108 -15.649 -3.895 -10.574 1.00 33.66 O HETATM 951 O HOH 109 -27.198 3.597 1.297 1.00 28.73 O HETATM 952 O HOH 110 -16.337 1.938 2.368 1.00 27.61 O HETATM 953 O HOH 111 -13.171 19.689 -0.116 1.00 34.29 O HETATM 954 O HOH 112 -19.701 3.677 -12.525 1.00 29.41 O HETATM 955 O HOH 113 -18.840 1.400 -11.296 1.00 29.76 O HETATM 956 O HOH 114 -3.651 15.568 -3.525 1.00 27.79 O HETATM 957 O HOH 115 -22.302 16.806 4.283 1.00 28.25 O HETATM 958 O HOH 116 -0.139 4.159 4.695 1.00 29.42 O HETATM 959 O HOH 117 -22.484 31.192 -7.133 1.00 29.92 O HETATM 960 O HOH 118 -14.831 32.431 -1.537 1.00 30.91 O HETATM 961 O HOH 119 -15.224 22.853 -10.894 1.00 32.87 O HETATM 962 O HOH 120 -22.051 5.148 6.472 1.00 30.15 O HETATM 963 O HOH 121 -15.694 21.293 -12.927 1.00 29.48 O HETATM 964 O HOH 122 -20.760 17.371 -12.665 1.00 29.54 O HETATM 965 O HOH 123 -19.451 -1.643 -8.938 1.00 27.88 O HETATM 966 O HOH 124 -11.322 0.187 3.236 1.00 28.15 O HETATM 967 O HOH 125 -5.362 6.574 -20.339 1.00 27.84 O HETATM 968 O HOH 126 -27.470 16.821 -11.913 1.00 26.87 O HETATM 969 O HOH 127 -5.452 4.762 -5.575 1.00 33.03 O HETATM 970 O HOH 128 1.553 0.632 -11.495 1.00 28.32 O HETATM 971 O HOH 129 -28.346 10.073 0.959 1.00 29.71 O HETATM 972 O HOH 130 3.521 3.287 3.346 1.00 29.33 O HETATM 973 O HOH 131 -4.177 -2.341 5.775 1.00 29.41 O HETATM 974 N1 UNN A 132 -11.055 16.189 -7.066 1.00 -0.22 N HETATM 975 C9 UNN A 132 -12.114 15.918 -6.153 1.00 0.09 C HETATM 976 C7 UNN A 132 -12.570 14.674 -5.826 1.00 0.00 C HETATM 977 C6 UNN A 132 -13.592 14.622 -4.882 1.00 0.06 C HETATM 978 CL1 UNN A 132 -14.198 13.093 -4.366 1.00 -0.05 CL HETATM 979 C5 UNN A 132 -14.137 15.814 -4.325 1.00 -0.03 C HETATM 980 C4 UNN A 132 -13.624 17.068 -4.724 1.00 -0.05 C HETATM 981 C8 UNN A 132 -12.607 17.074 -5.652 1.00 -0.02 C HETATM 982 C3 UNN A 132 -11.915 18.271 -6.258 1.00 0.09 C HETATM 983 C2 UNN A 132 -10.861 17.586 -7.129 1.00 0.22 C HETATM 984 O2 UNN A 132 -9.972 18.121 -7.799 1.00 -0.32 O HETATM 985 C11 UNN A 132 -12.813 19.132 -7.120 1.00 -0.04 C HETATM 986 C21 UNN A 132 -13.190 18.448 -8.443 1.00 -0.02 C HETATM 987 C22 UNN A 132 -14.536 18.981 -8.979 1.00 -0.03 C HETATM 988 C25 UNN A 132 -14.526 20.512 -8.995 1.00 -0.06 C HETATM 989 H UNN A 132 -15.489 20.881 -9.378 1.00 0.02 H HETATM 990 H UNN A 132 -13.713 20.867 -9.645 1.00 0.02 H HETATM 991 H UNN A 132 -14.370 20.888 -7.973 1.00 0.02 H HETATM 992 C24 UNN A 132 -15.669 18.490 -8.073 1.00 -0.06 C HETATM 993 H UNN A 132 -15.678 17.390 -8.060 1.00 0.02 H HETATM 994 H UNN A 132 -16.631 18.860 -8.456 1.00 0.02 H HETATM 995 H UNN A 132 -15.512 18.867 -7.052 1.00 0.02 H HETATM 996 C23 UNN A 132 -14.764 18.458 -10.402 1.00 -0.06 C HETATM 997 H UNN A 132 -13.952 18.809 -11.056 1.00 0.02 H HETATM 998 H UNN A 132 -15.727 18.832 -10.780 1.00 0.02 H HETATM 999 H UNN A 132 -14.777 17.358 -10.391 1.00 0.02 H HETATM 1000 H UNN A 132 -13.274 17.364 -8.276 1.00 0.03 H HETATM 1001 H UNN A 132 -12.404 18.645 -9.187 1.00 0.03 H HETATM 1002 N12 UNN A 132 -12.007 20.363 -7.351 1.00 0.24 N HETATM 1003 C13 UNN A 132 -11.098 20.527 -6.151 1.00 0.07 C HETATM 1004 C14 UNN A 132 -11.330 19.288 -5.277 1.00 0.04 C HETATM 1005 C31 UNN A 132 -10.083 18.826 -4.556 1.00 -0.01 C HETATM 1006 C36 UNN A 132 -8.804 19.060 -5.070 1.00 -0.06 C HETATM 1007 C35 UNN A 132 -7.674 18.645 -4.329 1.00 -0.07 C HETATM 1008 C34 UNN A 132 -7.837 17.998 -3.089 1.00 -0.06 C HETATM 1009 C33 UNN A 132 -9.122 17.763 -2.616 1.00 0.07 C HETATM 1010 C32 UNN A 132 -10.199 18.189 -3.350 1.00 0.15 C HETATM 1011 F1 UNN A 132 -11.433 17.981 -2.851 1.00 -0.19 F HETATM 1012 CL2 UNN A 132 -9.371 16.926 -1.106 1.00 -0.07 CL HETATM 1013 H UNN A 132 -6.973 17.688 -2.512 1.00 0.06 H HETATM 1014 H UNN A 132 -6.678 18.826 -4.717 1.00 0.06 H HETATM 1015 H UNN A 132 -8.680 19.555 -6.027 1.00 0.05 H HETATM 1016 H UNN A 132 -12.082 19.519 -4.508 1.00 0.04 H HETATM 1017 C41 UNN A 132 -11.460 21.787 -5.438 1.00 0.26 C HETATM 1018 N42 UNN A 132 -12.405 22.583 -6.121 1.00 -0.23 N HETATM 1019 C43 UNN A 132 -12.833 23.908 -5.757 1.00 0.07 C HETATM 1020 C48 UNN A 132 -12.411 24.503 -4.576 1.00 -0.04 C HETATM 1021 C47 UNN A 132 -12.807 25.813 -4.313 1.00 -0.06 C HETATM 1022 C46 UNN A 132 -13.621 26.506 -5.237 1.00 0.03 C HETATM 1023 C45 UNN A 132 -14.061 25.858 -6.393 1.00 -0.06 C HETATM 1024 C44 UNN A 132 -13.669 24.561 -6.652 1.00 -0.04 C HETATM 1025 H UNN A 132 -14.011 24.056 -7.548 1.00 0.05 H HETATM 1026 H UNN A 132 -14.712 26.375 -7.088 1.00 0.06 H HETATM 1027 C51 UNN A 132 -13.999 27.901 -4.997 1.00 0.19 C HETATM 1028 O51 UNN A 132 -13.708 28.523 -3.964 1.00 -0.39 O HETATM 1029 N51 UNN A 132 -14.718 28.550 -5.984 1.00 -0.30 N HETATM 1030 H UNN A 132 -14.994 29.503 -5.857 1.00 0.18 H HETATM 1031 H UNN A 132 -14.962 28.067 -6.825 1.00 0.18 H HETATM 1032 H UNN A 132 -12.490 26.301 -3.398 1.00 0.06 H HETATM 1033 H UNN A 132 -11.787 23.961 -3.874 1.00 0.05 H HETATM 1034 H UNN A 132 -12.819 22.186 -6.940 1.00 0.23 H HETATM 1035 O41 UNN A 132 -10.993 22.121 -4.348 1.00 -0.38 O HETATM 1036 H UNN A 132 -10.045 20.574 -6.466 1.00 0.11 H HETATM 1037 H UNN A 132 -12.614 21.163 -7.438 1.00 0.20 H HETATM 1038 H UNN A 132 -11.458 20.265 -8.191 1.00 0.20 H HETATM 1039 H UNN A 132 -13.737 19.377 -6.576 1.00 0.07 H HETATM 1040 H UNN A 132 -14.017 17.992 -4.315 1.00 0.08 H HETATM 1041 H UNN A 132 -14.941 15.759 -3.599 1.00 0.06 H HETATM 1042 H UNN A 132 -12.160 13.777 -6.276 1.00 0.06 H HETATM 1043 H UNN A 132 -10.536 15.504 -7.577 1.00 0.24 H CONECT 1 2 10 11 12 CONECT 10 1 CONECT 11 1 CONECT 12 1 CONECT 974 975 983 1043 CONECT 975 974 976 981 CONECT 976 975 977 1042 CONECT 977 976 978 979 CONECT 978 977 CONECT 979 977 980 1041 CONECT 980 979 981 1040 CONECT 981 975 980 982 CONECT 982 981 983 985 1004 CONECT 983 974 982 984 CONECT 984 983 CONECT 985 982 986 1002 1039 CONECT 986 985 987 1000 1001 CONECT 987 986 988 992 996 CONECT 988 987 989 990 991 CONECT 989 988 CONECT 990 988 CONECT 991 988 CONECT 992 987 993 994 995 CONECT 993 992 CONECT 994 992 CONECT 995 992 CONECT 996 987 997 998 999 CONECT 997 996 CONECT 998 996 CONECT 999 996 CONECT 1000 986 CONECT 1001 986 CONECT 1002 985 1003 1037 1038 CONECT 1003 1002 1004 1017 1036 CONECT 1004 982 1003 1005 1016 CONECT 1005 1004 1006 1010 CONECT 1006 1005 1007 1015 CONECT 1007 1006 1008 1014 CONECT 1008 1007 1009 1013 CONECT 1009 1008 1010 1012 CONECT 1010 1005 1009 1011 CONECT 1011 1010 CONECT 1012 1009 CONECT 1013 1008 CONECT 1014 1007 CONECT 1015 1006 CONECT 1016 1004 CONECT 1017 1003 1018 1035 CONECT 1018 1017 1019 1034 CONECT 1019 1018 1020 1024 CONECT 1020 1019 1021 1033 CONECT 1021 1020 1022 1032 CONECT 1022 1021 1023 1027 CONECT 1023 1022 1024 1026 CONECT 1024 1019 1023 1025 CONECT 1025 1024 CONECT 1026 1023 CONECT 1027 1022 1028 1029 CONECT 1028 1027 CONECT 1029 1027 1030 1031 CONECT 1030 1029 CONECT 1031 1029 CONECT 1032 1021 CONECT 1033 1020 CONECT 1034 1018 CONECT 1035 1017 CONECT 1036 1003 CONECT 1037 1002 CONECT 1038 1002 CONECT 1039 985 CONECT 1040 980 CONECT 1041 979 CONECT 1042 976 CONECT 1043 974 MASTER 0 0 0 0 0 0 0 0 1042 1 74 7 END
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Structure:
Ligand 2D
Ligand 3D
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Related entries of code: 4lwu
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
1ttv
RCSB PDB
PDBbind
107aa, >1TTV_1|Chain... *
4ipf
RCSB PDB
PDBbind
85aa, >4IPF_1|Chain... at 100%
4j3e
RCSB PDB
PDBbind
86aa, >4J3E_1|Chain... at 98%
4j74
RCSB PDB
PDBbind
86aa, >4J74_1|Chain... at 98%
4j7d
RCSB PDB
PDBbind
86aa, >4J7D_1|Chain... at 98%
4j7e
RCSB PDB
PDBbind
86aa, >4J7E_1|Chain... at 98%
4jrg
RCSB PDB
PDBbind
85aa, >4JRG_1|Chains... at 100%
4jsc
RCSB PDB
PDBbind
86aa, >4JSC_1|Chains... at 98%
4lwt
RCSB PDB
PDBbind
86aa, >4LWT_1|Chain... at 98%
4lwv
RCSB PDB
PDBbind
85aa, >4LWV_1|Chains... at 100%
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
4lwu
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Humanized Xenopus E3 ubiquitin-protein ligase Mdm2
Ligand Name
20U
EC.Number
E.C.6.3.2
Resolution
1.14(Å)
Affinity (Kd/Ki/IC50)
IC50=0.005uM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) Bioorg.Med.Chem. Vol. 22: pp. 4001-4009
Ligand Properties
Formula
C
3
0
H
3
0
Cl
2
FN
4
O
3
Molecular Weight
584.489
Exact Mass
583.168
No. of atoms
70
No. of bonds
74
Polar Surface Area
117.9
LOGP Value
5.04 (
Computed with XLOGP3
)
7.07 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 4
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 7
No. of Nitrogen and Oxygen Atoms: 7
No. of Rings: 5
Canonical SMILES
Clc1ccc2c(c1)NC(=O)[C@]12[C@@H]([NH2+][C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1ccc(cc1)C(=O)N)CC(C)(C)C
InChI String
InChI=1S/C30H29Cl2FN4O3/c1-29(2,3)14-22-30(19-12-9-16(31)13-21(19)36-28(30)40)23(18-5-4-6-20(32)24(18)33)25(37-22)27(39)35-17-10-7-15(8-11-17)26(34)38/h4-13,22-23,25,37H,14H2,1-3H3,(H2,34,38)(H,35,39)(H,36,40)/p+1/t22-,23-,25+,30+/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):
P56273
Entrez Gene ID
No matched NCBI Entrez Gene ID found!
ASD
Information of known allosteric effects of PDB entries
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