Browse entries in the PDBbind-CN Database
HEADER 5URA_COMPLEX COMPND 5URA_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 134 SER HIS MET VAL GLU ALA PHE CYS ALA THR TRP LYS LEU SEQRES 2 A 134 THR ASN SER GLN ASN PHE ASP GLU TYR MET LYS ALA LEU SEQRES 3 A 134 GLY VAL GLY PHE ALA THR ARG GLN VAL GLY ASN VAL THR SEQRES 4 A 134 LYS PRO THR VAL ILE ILE SER GLN GLU GLY ASP LYS VAL SEQRES 5 A 134 VAL ILE ARG THR LEU SER THR PHE LYS ASN THR GLU ILE SEQRES 6 A 134 SER PHE GLN LEU GLY GLU GLU PHE ASP GLU THR THR ALA SEQRES 7 A 134 ASP ASP ARG ASN CYS LYS SER VAL VAL SER LEU ASP GLY SEQRES 8 A 134 ASP LYS LEU VAL HIS ILE GLN LYS TRP ASP GLY LYS GLU SEQRES 9 A 134 THR ASN PHE VAL ARG GLU ILE LYS ASP GLY LYS MET VAL SEQRES 10 A 134 MET THR LEU THR PHE GLY ASP VAL VAL ALA VAL ARG HIS SEQRES 11 A 134 TYR GLU LYS ALA HET UNN A 279 53 ATOM 1 N SER A -1 12.843 -33.143 9.116 1.00 63.67 N ATOM 2 CA SER A -1 11.404 -33.244 8.894 1.00 63.67 C ATOM 3 C SER A -1 11.082 -33.378 7.409 1.00 59.23 C ATOM 4 O SER A -1 11.604 -32.631 6.583 1.00 55.91 O ATOM 5 CB SER A -1 10.683 -32.028 9.480 1.00 57.50 C ATOM 6 OG SER A -1 9.328 -31.994 9.064 1.00 53.82 O ATOM 7 HG SER A -1 8.869 -32.815 9.371 1.00 0.00 H ATOM 8 HN3 SER A -1 13.211 -32.307 8.620 1.00 0.00 H ATOM 9 HN2 SER A -1 13.310 -33.998 8.751 1.00 0.00 H ATOM 10 HN1 SER A -1 13.030 -33.053 10.135 1.00 0.00 H ATOM 11 N HIS A 0 10.208 -34.332 7.081 1.00 60.53 N ATOM 12 CA HIS A 0 9.874 -34.583 5.682 1.00 60.07 C ATOM 13 C HIS A 0 9.051 -33.447 5.086 1.00 58.89 C ATOM 14 O HIS A 0 9.308 -33.016 3.956 1.00 47.57 O ATOM 15 CB HIS A 0 9.123 -35.909 5.552 1.00 68.83 C ATOM 16 CG HIS A 0 8.368 -36.051 4.266 1.00 76.51 C ATOM 17 ND1 HIS A 0 8.994 -36.213 3.048 1.00 72.32 N ATOM 18 CD2 HIS A 0 7.039 -36.049 4.008 1.00 79.83 C ATOM 19 CE1 HIS A 0 8.083 -36.309 2.097 1.00 78.08 C ATOM 20 NE2 HIS A 0 6.888 -36.212 2.652 1.00 84.24 N ATOM 21 H HIS A 0 9.761 -34.901 7.828 1.00 0.00 H ATOM 22 N MET A 1 8.052 -32.954 5.822 1.00 56.40 N ATOM 23 CA MET A 1 7.181 -31.923 5.268 1.00 54.68 C ATOM 24 C MET A 1 7.923 -30.609 5.062 1.00 39.53 C ATOM 25 O MET A 1 7.542 -29.817 4.193 1.00 28.11 O ATOM 26 CB MET A 1 5.967 -31.714 6.175 1.00 47.13 C ATOM 27 CG MET A 1 4.986 -32.880 6.164 1.00 60.32 C ATOM 28 SD MET A 1 5.361 -34.131 7.406 1.00 89.53 S ATOM 29 CE MET A 1 4.375 -33.534 8.781 1.00 75.91 C ATOM 30 H MET A 1 7.895 -33.304 6.789 1.00 0.00 H ATOM 31 N VAL A 2 8.980 -30.359 5.838 1.00 37.44 N ATOM 32 CA VAL A 2 9.733 -29.121 5.674 1.00 38.97 C ATOM 33 C VAL A 2 10.575 -29.170 4.403 1.00 27.04 C ATOM 34 O VAL A 2 10.800 -28.136 3.762 1.00 23.06 O ATOM 35 CB VAL A 2 10.594 -28.851 6.923 1.00 41.26 C ATOM 36 CG1 VAL A 2 11.459 -27.609 6.734 1.00 31.68 C ATOM 37 CG2 VAL A 2 9.711 -28.693 8.146 1.00 32.28 C ATOM 38 H VAL A 2 9.267 -31.049 6.561 1.00 0.00 H ATOM 39 N GLU A 3 11.044 -30.359 4.012 1.00 31.00 N ATOM 40 CA GLU A 3 11.933 -30.471 2.861 1.00 31.08 C ATOM 41 C GLU A 3 11.329 -29.834 1.616 1.00 24.47 C ATOM 42 O GLU A 3 12.058 -29.276 0.789 1.00 24.20 O ATOM 43 CB GLU A 3 12.251 -31.943 2.580 1.00 39.35 C ATOM 44 CG GLU A 3 13.113 -32.623 3.631 1.00 46.38 C ATOM 45 CD GLU A 3 13.243 -34.120 3.397 1.00 64.12 C ATOM 46 OE1 GLU A 3 13.476 -34.861 4.377 1.00 65.07 O ATOM 47 OE2 GLU A 3 13.099 -34.559 2.236 1.00 66.13 O ATOM 48 H GLU A 3 10.772 -31.215 4.535 1.00 0.00 H ATOM 49 N ALA A 4 10.005 -29.907 1.461 1.00 23.57 N ATOM 50 CA ALA A 4 9.366 -29.335 0.279 1.00 21.22 C ATOM 51 C ALA A 4 9.609 -27.837 0.184 1.00 20.06 C ATOM 52 O ALA A 4 9.544 -27.266 -0.910 1.00 20.44 O ATOM 53 CB ALA A 4 7.866 -29.626 0.290 1.00 25.69 C ATOM 54 H ALA A 4 9.425 -30.374 2.187 1.00 0.00 H ATOM 55 N PHE A 5 9.870 -27.180 1.311 1.00 20.29 N ATOM 56 CA PHE A 5 10.152 -25.755 1.300 1.00 19.17 C ATOM 57 C PHE A 5 11.633 -25.445 1.138 1.00 18.58 C ATOM 58 O PHE A 5 11.977 -24.301 0.825 1.00 15.92 O ATOM 59 CB PHE A 5 9.669 -25.104 2.601 1.00 20.39 C ATOM 60 CG PHE A 5 8.201 -25.257 2.851 1.00 17.53 C ATOM 61 CD1 PHE A 5 7.715 -26.353 3.541 1.00 20.90 C ATOM 62 CD2 PHE A 5 7.308 -24.298 2.404 1.00 23.40 C ATOM 63 CE1 PHE A 5 6.359 -26.495 3.777 1.00 21.07 C ATOM 64 CE2 PHE A 5 5.954 -24.431 2.635 1.00 23.89 C ATOM 65 CZ PHE A 5 5.479 -25.533 3.325 1.00 22.90 C ATOM 66 H PHE A 5 9.872 -27.695 2.215 1.00 0.00 H ATOM 67 N CYS A 6 12.510 -26.433 1.304 1.00 19.28 N ATOM 68 CA CYS A 6 13.939 -26.161 1.401 1.00 23.22 C ATOM 69 C CYS A 6 14.499 -25.913 0.010 1.00 23.55 C ATOM 70 O CYS A 6 14.680 -26.847 -0.778 1.00 18.96 O ATOM 71 CB CYS A 6 14.659 -27.311 2.092 1.00 18.81 C ATOM 72 SG CYS A 6 14.281 -27.376 3.843 1.00 24.73 S ATOM 73 H CYS A 6 12.170 -27.414 1.365 1.00 0.00 H ATOM 74 N ALA A 7 14.779 -24.647 -0.284 1.00 15.94 N ATOM 75 CA ALA A 7 15.256 -24.242 -1.597 1.00 18.70 C ATOM 76 C ALA A 7 15.573 -22.755 -1.603 1.00 18.21 C ATOM 77 O ALA A 7 15.360 -22.063 -0.600 1.00 16.42 O ATOM 78 CB ALA A 7 14.212 -24.550 -2.671 1.00 18.77 C ATOM 79 H ALA A 7 14.653 -23.921 0.450 1.00 0.00 H ATOM 80 N THR A 8 16.070 -22.265 -2.739 1.00 15.88 N ATOM 81 CA THR A 8 16.284 -20.843 -2.965 1.00 16.45 C ATOM 82 C THR A 8 15.165 -20.334 -3.865 1.00 17.96 C ATOM 83 O THR A 8 15.008 -20.806 -4.997 1.00 21.92 O ATOM 84 CB THR A 8 17.657 -20.589 -3.588 1.00 17.15 C ATOM 85 OG1 THR A 8 18.674 -21.074 -2.702 1.00 17.23 O ATOM 86 CG2 THR A 8 17.867 -19.102 -3.830 1.00 14.62 C ATOM 87 HG1 THR A 8 19.564 -20.911 -3.103 1.00 0.00 H ATOM 88 H THR A 8 16.316 -22.930 -3.500 1.00 0.00 H ATOM 89 N TRP A 9 14.405 -19.371 -3.359 1.00 18.52 N ATOM 90 CA TRP A 9 13.162 -18.913 -3.957 1.00 16.17 C ATOM 91 C TRP A 9 13.292 -17.451 -4.356 1.00 15.82 C ATOM 92 O TRP A 9 14.027 -16.680 -3.734 1.00 20.32 O ATOM 93 CB TRP A 9 11.978 -19.057 -2.974 1.00 15.55 C ATOM 94 CG TRP A 9 11.734 -20.451 -2.453 1.00 12.02 C ATOM 95 CD1 TRP A 9 12.256 -21.005 -1.319 1.00 17.18 C ATOM 96 CD2 TRP A 9 10.885 -21.454 -3.031 1.00 19.21 C ATOM 97 NE1 TRP A 9 11.799 -22.290 -1.162 1.00 19.76 N ATOM 98 CE2 TRP A 9 10.953 -22.589 -2.198 1.00 20.73 C ATOM 99 CE3 TRP A 9 10.078 -21.502 -4.172 1.00 21.37 C ATOM 100 CZ2 TRP A 9 10.249 -23.761 -2.473 1.00 21.96 C ATOM 101 CZ3 TRP A 9 9.379 -22.666 -4.442 1.00 21.68 C ATOM 102 CH2 TRP A 9 9.469 -23.778 -3.596 1.00 20.56 C ATOM 103 HE1 TRP A 9 12.053 -22.932 -0.384 1.00 0.00 H ATOM 104 H TRP A 9 14.719 -18.915 -2.479 1.00 0.00 H ATOM 105 N LYS A 10 12.554 -17.075 -5.396 1.00 14.69 N ATOM 106 CA LYS A 10 12.476 -15.704 -5.868 1.00 23.89 C ATOM 107 C LYS A 10 11.007 -15.315 -5.965 1.00 24.48 C ATOM 108 O LYS A 10 10.163 -16.144 -6.316 1.00 20.35 O ATOM 109 CB LYS A 10 13.169 -15.556 -7.232 1.00 25.78 C ATOM 110 CG LYS A 10 13.436 -14.122 -7.651 1.00 42.27 C ATOM 111 CD LYS A 10 14.770 -13.623 -7.110 1.00 54.45 C ATOM 112 CE LYS A 10 14.960 -12.132 -7.361 1.00 60.85 C ATOM 113 NZ LYS A 10 14.999 -11.796 -8.812 1.00 70.36 N ATOM 114 HZ1 LYS A 10 15.790 -12.300 -9.262 1.00 0.00 H ATOM 115 HZ2 LYS A 10 14.104 -12.084 -9.257 1.00 0.00 H ATOM 116 HZ3 LYS A 10 15.130 -10.771 -8.926 1.00 0.00 H ATOM 117 H LYS A 10 12.004 -17.801 -5.898 1.00 0.00 H ATOM 118 N LEU A 11 10.703 -14.060 -5.634 1.00 17.71 N ATOM 119 CA LEU A 11 9.331 -13.567 -5.701 1.00 22.36 C ATOM 120 C LEU A 11 8.892 -13.412 -7.152 1.00 24.68 C ATOM 121 O LEU A 11 9.574 -12.764 -7.950 1.00 30.99 O ATOM 122 CB LEU A 11 9.214 -12.224 -4.981 1.00 23.35 C ATOM 123 CG LEU A 11 7.823 -11.575 -4.944 1.00 23.32 C ATOM 124 CD1 LEU A 11 6.899 -12.334 -4.007 1.00 20.31 C ATOM 125 CD2 LEU A 11 7.907 -10.104 -4.553 1.00 25.58 C ATOM 126 H LEU A 11 11.460 -13.419 -5.321 1.00 0.00 H ATOM 127 N THR A 12 7.744 -14.003 -7.495 1.00 23.66 N ATOM 128 CA THR A 12 7.190 -13.885 -8.835 1.00 26.89 C ATOM 129 C THR A 12 5.862 -13.140 -8.908 1.00 27.18 C ATOM 130 O THR A 12 5.507 -12.671 -9.991 1.00 26.67 O ATOM 131 CB THR A 12 7.001 -15.277 -9.456 1.00 24.59 C ATOM 132 OG1 THR A 12 6.119 -16.060 -8.640 1.00 31.91 O ATOM 133 CG2 THR A 12 8.338 -15.979 -9.571 1.00 30.89 C ATOM 134 HG1 THR A 12 5.241 -15.608 -8.578 1.00 0.00 H ATOM 135 H THR A 12 7.232 -14.563 -6.784 1.00 0.00 H ATOM 136 N ASN A 13 5.123 -13.019 -7.804 1.00 23.26 N ATOM 137 CA ASN A 13 3.873 -12.267 -7.815 1.00 23.96 C ATOM 138 C ASN A 13 3.503 -11.876 -6.390 1.00 26.72 C ATOM 139 O ASN A 13 3.845 -12.574 -5.432 1.00 22.05 O ATOM 140 CB ASN A 13 2.737 -13.073 -8.456 1.00 26.91 C ATOM 141 CG ASN A 13 1.544 -12.207 -8.828 1.00 33.61 C ATOM 142 OD1 ASN A 13 1.702 -11.060 -9.245 1.00 37.98 O ATOM 143 ND2 ASN A 13 0.342 -12.751 -8.672 1.00 46.23 N ATOM 144 HD22 ASN A 13 0.254 -13.724 -8.316 1.00 0.00 H ATOM 145 HD21 ASN A 13 -0.511 -12.203 -8.905 1.00 0.00 H ATOM 146 H ASN A 13 5.443 -13.468 -6.922 1.00 0.00 H ATOM 147 N SER A 14 2.809 -10.745 -6.264 1.00 25.53 N ATOM 148 CA SER A 14 2.346 -10.248 -4.973 1.00 25.50 C ATOM 149 C SER A 14 0.985 -9.592 -5.143 1.00 21.57 C ATOM 150 O SER A 14 0.801 -8.768 -6.044 1.00 24.41 O ATOM 151 CB SER A 14 3.346 -9.247 -4.379 1.00 23.53 C ATOM 152 OG SER A 14 2.964 -8.850 -3.073 1.00 25.47 O ATOM 153 HG SER A 14 2.072 -8.422 -3.107 1.00 0.00 H ATOM 154 H SER A 14 2.589 -10.196 -7.119 1.00 0.00 H ATOM 155 N GLN A 15 0.038 -9.946 -4.275 1.00 20.39 N ATOM 156 CA GLN A 15 -1.317 -9.406 -4.317 1.00 19.69 C ATOM 157 C GLN A 15 -1.641 -8.751 -2.983 1.00 15.82 C ATOM 158 O GLN A 15 -1.637 -9.419 -1.943 1.00 20.73 O ATOM 159 CB GLN A 15 -2.346 -10.499 -4.614 1.00 26.22 C ATOM 160 CG GLN A 15 -2.132 -11.253 -5.908 1.00 30.69 C ATOM 161 CD GLN A 15 -2.985 -12.513 -6.001 1.00 41.75 C ATOM 162 OE1 GLN A 15 -2.609 -13.475 -6.673 1.00 50.98 O ATOM 163 NE2 GLN A 15 -4.136 -12.513 -5.328 1.00 35.60 N ATOM 164 HE22 GLN A 15 -4.414 -11.678 -4.773 1.00 0.00 H ATOM 165 HE21 GLN A 15 -4.756 -13.348 -5.358 1.00 0.00 H ATOM 166 H GLN A 15 0.275 -10.637 -3.535 1.00 0.00 H ATOM 167 N ASN A 16 -1.941 -7.456 -3.016 1.00 18.77 N ATOM 168 CA ASN A 16 -2.473 -6.729 -1.869 1.00 21.31 C ATOM 169 C ASN A 16 -1.467 -6.584 -0.734 1.00 19.83 C ATOM 170 O ASN A 16 -1.859 -6.376 0.420 1.00 21.24 O ATOM 171 CB ASN A 16 -3.748 -7.392 -1.336 1.00 21.43 C ATOM 172 CG ASN A 16 -4.677 -6.404 -0.662 1.00 28.00 C ATOM 173 OD1 ASN A 16 -4.814 -5.263 -1.106 1.00 25.30 O ATOM 174 ND2 ASN A 16 -5.315 -6.833 0.421 1.00 26.76 N ATOM 175 HD22 ASN A 16 -5.169 -7.805 0.760 1.00 0.00 H ATOM 176 HD21 ASN A 16 -5.961 -6.197 0.930 1.00 0.00 H ATOM 177 H ASN A 16 -1.789 -6.936 -3.904 1.00 0.00 H ATOM 178 N PHE A 17 -0.170 -6.696 -1.023 1.00 19.49 N ATOM 179 CA PHE A 17 0.820 -6.580 0.041 1.00 24.93 C ATOM 180 C PHE A 17 0.856 -5.167 0.610 1.00 21.35 C ATOM 181 O PHE A 17 1.086 -4.991 1.811 1.00 27.78 O ATOM 182 CB PHE A 17 2.195 -6.995 -0.483 1.00 26.53 C ATOM 183 CG PHE A 17 3.231 -7.180 0.595 1.00 27.55 C ATOM 184 CD1 PHE A 17 2.996 -8.028 1.665 1.00 24.87 C ATOM 185 CD2 PHE A 17 4.450 -6.526 0.521 1.00 29.94 C ATOM 186 CE1 PHE A 17 3.951 -8.206 2.653 1.00 30.28 C ATOM 187 CE2 PHE A 17 5.411 -6.701 1.505 1.00 27.49 C ATOM 188 CZ PHE A 17 5.160 -7.541 2.571 1.00 26.73 C ATOM 189 H PHE A 17 0.134 -6.865 -2.003 1.00 0.00 H ATOM 190 N ASP A 18 0.611 -4.156 -0.226 1.00 24.09 N ATOM 191 CA ASP A 18 0.613 -2.775 0.248 1.00 25.83 C ATOM 192 C ASP A 18 -0.436 -2.562 1.332 1.00 32.71 C ATOM 193 O ASP A 18 -0.158 -1.950 2.370 1.00 27.50 O ATOM 194 CB ASP A 18 0.373 -1.823 -0.922 1.00 31.81 C ATOM 195 CG ASP A 18 0.441 -0.365 -0.510 1.00 40.16 C ATOM 196 OD1 ASP A 18 1.530 0.086 -0.097 1.00 29.81 O ATOM 197 OD2 ASP A 18 -0.596 0.326 -0.591 1.00 38.82 O ATOM 198 H ASP A 18 0.416 -4.354 -1.228 1.00 0.00 H ATOM 199 N GLU A 19 -1.657 -3.050 1.106 1.00 26.41 N ATOM 200 CA GLU A 19 -2.696 -2.894 2.117 1.00 32.58 C ATOM 201 C GLU A 19 -2.345 -3.666 3.380 1.00 29.70 C ATOM 202 O GLU A 19 -2.584 -3.187 4.494 1.00 28.72 O ATOM 203 CB GLU A 19 -4.049 -3.350 1.567 1.00 40.41 C ATOM 204 CG GLU A 19 -4.731 -2.334 0.657 1.00 60.42 C ATOM 205 CD GLU A 19 -5.062 -1.035 1.369 1.00 67.49 C ATOM 206 OE1 GLU A 19 -4.575 0.027 0.928 1.00 70.73 O ATOM 207 OE2 GLU A 19 -5.802 -1.076 2.375 1.00 68.14 O ATOM 208 H GLU A 19 -1.867 -3.539 0.213 1.00 0.00 H ATOM 209 N TYR A 20 -1.762 -4.857 3.228 1.00 29.35 N ATOM 210 CA TYR A 20 -1.336 -5.625 4.391 1.00 24.69 C ATOM 211 C TYR A 20 -0.344 -4.828 5.231 1.00 28.34 C ATOM 212 O TYR A 20 -0.507 -4.696 6.450 1.00 26.88 O ATOM 213 CB TYR A 20 -0.729 -6.954 3.941 1.00 23.58 C ATOM 214 CG TYR A 20 -0.085 -7.727 5.062 1.00 20.79 C ATOM 215 CD1 TYR A 20 -0.843 -8.514 5.918 1.00 19.38 C ATOM 216 CD2 TYR A 20 1.281 -7.656 5.275 1.00 20.85 C ATOM 217 CE1 TYR A 20 -0.250 -9.218 6.949 1.00 23.83 C ATOM 218 CE2 TYR A 20 1.880 -8.354 6.298 1.00 22.72 C ATOM 219 CZ TYR A 20 1.113 -9.129 7.136 1.00 22.75 C ATOM 220 OH TYR A 20 1.718 -9.821 8.160 1.00 24.01 O ATOM 221 HH TYR A 20 1.033 -10.326 8.666 1.00 0.00 H ATOM 222 H TYR A 20 -1.611 -5.240 2.273 1.00 0.00 H ATOM 223 N MET A 21 0.690 -4.276 4.589 1.00 26.10 N ATOM 224 CA MET A 21 1.653 -3.448 5.308 1.00 28.86 C ATOM 225 C MET A 21 0.964 -2.257 5.960 1.00 31.60 C ATOM 226 O MET A 21 1.270 -1.898 7.103 1.00 25.30 O ATOM 227 CB MET A 21 2.745 -2.967 4.353 1.00 26.09 C ATOM 228 CG MET A 21 3.728 -4.043 3.934 1.00 25.14 C ATOM 229 SD MET A 21 5.086 -3.376 2.948 1.00 26.97 S ATOM 230 CE MET A 21 4.224 -2.955 1.433 1.00 30.05 C ATOM 231 H MET A 21 0.809 -4.438 3.569 1.00 0.00 H ATOM 232 N LYS A 22 0.024 -1.636 5.245 1.00 27.29 N ATOM 233 CA LYS A 22 -0.691 -0.486 5.785 1.00 31.17 C ATOM 234 C LYS A 22 -1.412 -0.850 7.076 1.00 29.38 C ATOM 235 O LYS A 22 -1.334 -0.123 8.072 1.00 32.31 O ATOM 236 CB LYS A 22 -1.685 0.024 4.743 1.00 37.92 C ATOM 237 CG LYS A 22 -2.412 1.295 5.124 1.00 43.82 C ATOM 238 CD LYS A 22 -3.159 1.868 3.930 1.00 44.23 C ATOM 239 CE LYS A 22 -3.936 3.119 4.302 1.00 45.29 C ATOM 240 NZ LYS A 22 -4.809 3.580 3.189 1.00 50.90 N ATOM 241 HZ1 LYS A 22 -4.223 3.795 2.357 1.00 0.00 H ATOM 242 HZ2 LYS A 22 -5.490 2.831 2.951 1.00 0.00 H ATOM 243 HZ3 LYS A 22 -5.322 4.436 3.484 1.00 0.00 H ATOM 244 H LYS A 22 -0.202 -1.977 4.289 1.00 0.00 H ATOM 245 N ALA A 23 -2.096 -1.996 7.083 1.00 27.13 N ATOM 246 CA ALA A 23 -2.802 -2.435 8.281 1.00 29.46 C ATOM 247 C ALA A 23 -1.842 -2.679 9.436 1.00 35.46 C ATOM 248 O ALA A 23 -2.205 -2.478 10.601 1.00 29.07 O ATOM 249 CB ALA A 23 -3.603 -3.702 7.980 1.00 31.43 C ATOM 250 H ALA A 23 -2.126 -2.582 6.225 1.00 0.00 H ATOM 251 N LEU A 24 -0.617 -3.111 9.136 1.00 32.54 N ATOM 252 CA LEU A 24 0.396 -3.309 10.163 1.00 32.90 C ATOM 253 C LEU A 24 0.886 -1.999 10.767 1.00 38.93 C ATOM 254 O LEU A 24 1.521 -2.025 11.827 1.00 42.45 O ATOM 255 CB LEU A 24 1.586 -4.059 9.563 1.00 34.98 C ATOM 256 CG LEU A 24 1.427 -5.544 9.236 1.00 29.86 C ATOM 257 CD1 LEU A 24 2.730 -6.062 8.657 1.00 29.19 C ATOM 258 CD2 LEU A 24 1.035 -6.355 10.448 1.00 35.82 C ATOM 259 H LEU A 24 -0.379 -3.312 8.144 1.00 0.00 H ATOM 260 N GLY A 25 0.610 -0.868 10.127 1.00 30.04 N ATOM 261 CA GLY A 25 1.080 0.418 10.588 1.00 33.49 C ATOM 262 C GLY A 25 2.316 0.939 9.889 1.00 36.20 C ATOM 263 O GLY A 25 2.909 1.910 10.368 1.00 37.70 O ATOM 264 H GLY A 25 0.034 -0.910 9.262 1.00 0.00 H ATOM 265 N VAL A 26 2.715 0.336 8.773 1.00 28.31 N ATOM 266 CA VAL A 26 3.874 0.807 8.023 1.00 28.02 C ATOM 267 C VAL A 26 3.491 2.069 7.264 1.00 35.12 C ATOM 268 O VAL A 26 2.428 2.132 6.634 1.00 31.71 O ATOM 269 CB VAL A 26 4.381 -0.279 7.061 1.00 27.47 C ATOM 270 CG1 VAL A 26 5.644 0.189 6.351 1.00 28.99 C ATOM 271 CG2 VAL A 26 4.631 -1.583 7.804 1.00 30.13 C ATOM 272 H VAL A 26 2.188 -0.491 8.427 1.00 0.00 H ATOM 273 N GLY A 27 4.353 3.077 7.322 1.00 37.11 N ATOM 274 CA GLY A 27 4.099 4.313 6.615 1.00 36.80 C ATOM 275 C GLY A 27 4.330 4.178 5.120 1.00 40.89 C ATOM 276 O GLY A 27 4.938 3.228 4.626 1.00 32.38 O ATOM 277 H GLY A 27 5.223 2.977 7.883 1.00 0.00 H ATOM 278 N PHE A 28 3.857 5.194 4.393 1.00 33.07 N ATOM 279 CA PHE A 28 3.811 5.128 2.934 1.00 39.48 C ATOM 280 C PHE A 28 5.182 4.826 2.331 1.00 37.68 C ATOM 281 O PHE A 28 5.320 3.912 1.511 1.00 26.61 O ATOM 282 CB PHE A 28 3.253 6.439 2.376 1.00 52.70 C ATOM 283 CG PHE A 28 3.285 6.522 0.874 1.00 52.45 C ATOM 284 CD1 PHE A 28 2.260 5.987 0.108 1.00 49.16 C ATOM 285 CD2 PHE A 28 4.348 7.133 0.227 1.00 49.99 C ATOM 286 CE1 PHE A 28 2.298 6.064 -1.274 1.00 56.46 C ATOM 287 CE2 PHE A 28 4.390 7.211 -1.152 1.00 46.56 C ATOM 288 CZ PHE A 28 3.365 6.677 -1.902 1.00 58.91 C ATOM 289 H PHE A 28 3.515 6.049 4.875 1.00 0.00 H ATOM 290 N ALA A 29 6.205 5.599 2.701 1.00 38.43 N ATOM 291 CA ALA A 29 7.513 5.461 2.059 1.00 43.29 C ATOM 292 C ALA A 29 8.108 4.072 2.298 1.00 33.75 C ATOM 293 O ALA A 29 8.567 3.394 1.360 1.00 34.51 O ATOM 294 CB ALA A 29 8.446 6.561 2.568 1.00 34.68 C ATOM 295 H ALA A 29 6.072 6.306 3.452 1.00 0.00 H ATOM 296 N THR A 30 8.103 3.626 3.557 1.00 29.84 N ATOM 297 CA THR A 30 8.574 2.280 3.858 1.00 28.66 C ATOM 298 C THR A 30 7.764 1.253 3.081 1.00 30.71 C ATOM 299 O THR A 30 8.313 0.263 2.579 1.00 23.36 O ATOM 300 CB THR A 30 8.482 2.018 5.363 1.00 29.61 C ATOM 301 OG1 THR A 30 9.259 2.994 6.069 1.00 33.51 O ATOM 302 CG2 THR A 30 8.990 0.623 5.711 1.00 25.07 C ATOM 303 HG1 THR A 30 10.204 2.933 5.781 1.00 0.00 H ATOM 304 H THR A 30 7.762 4.240 4.324 1.00 0.00 H ATOM 305 N ARG A 31 6.454 1.484 2.954 1.00 34.68 N ATOM 306 CA ARG A 31 5.641 0.609 2.119 1.00 29.60 C ATOM 307 C ARG A 31 6.170 0.580 0.692 1.00 23.80 C ATOM 308 O ARG A 31 6.183 -0.476 0.056 1.00 27.12 O ATOM 309 CB ARG A 31 4.170 1.036 2.151 1.00 27.27 C ATOM 310 CG ARG A 31 3.468 0.709 3.469 1.00 27.54 C ATOM 311 CD ARG A 31 1.967 0.483 3.305 1.00 28.66 C ATOM 312 NE ARG A 31 1.304 1.529 2.529 1.00 29.69 N ATOM 313 CZ ARG A 31 0.885 2.690 3.026 1.00 38.69 C ATOM 314 NH1 ARG A 31 1.064 2.982 4.308 1.00 39.23 N ATOM 315 NH2 ARG A 31 0.285 3.567 2.233 1.00 42.15 N ATOM 316 HE ARG A 31 1.149 1.353 1.516 1.00 0.00 H ATOM 317 HH12 ARG A 31 0.732 3.893 4.685 1.00 0.00 H ATOM 318 HH11 ARG A 31 1.536 2.300 4.936 1.00 0.00 H ATOM 319 HH22 ARG A 31 -0.044 4.476 2.617 1.00 0.00 H ATOM 320 HH21 ARG A 31 0.143 3.346 1.227 1.00 0.00 H ATOM 321 H ARG A 31 6.016 2.286 3.450 1.00 0.00 H ATOM 322 N GLN A 32 6.617 1.725 0.167 1.00 27.73 N ATOM 323 CA GLN A 32 7.189 1.730 -1.176 1.00 32.49 C ATOM 324 C GLN A 32 8.388 0.798 -1.246 1.00 31.66 C ATOM 325 O GLN A 32 8.530 0.015 -2.201 1.00 27.33 O ATOM 326 CB GLN A 32 7.603 3.147 -1.576 1.00 44.39 C ATOM 327 CG GLN A 32 6.488 4.176 -1.539 1.00 57.93 C ATOM 328 CD GLN A 32 6.784 5.373 -2.422 1.00 91.55 C ATOM 329 OE1 GLN A 32 7.176 6.435 -1.937 1.00106.03 O ATOM 330 NE2 GLN A 32 6.600 5.206 -3.726 1.00102.19 N ATOM 331 HE22 GLN A 32 6.267 4.291 -4.091 1.00 0.00 H ATOM 332 HE21 GLN A 32 6.788 5.990 -4.382 1.00 0.00 H ATOM 333 H GLN A 32 6.558 2.608 0.713 1.00 0.00 H ATOM 334 N VAL A 33 9.248 0.839 -0.223 1.00 29.55 N ATOM 335 CA VAL A 33 10.368 -0.101 -0.182 1.00 30.36 C ATOM 336 C VAL A 33 9.854 -1.534 -0.237 1.00 28.27 C ATOM 337 O VAL A 33 10.337 -2.358 -1.024 1.00 25.66 O ATOM 338 CB VAL A 33 11.233 0.138 1.069 1.00 32.74 C ATOM 339 CG1 VAL A 33 12.329 -0.925 1.178 1.00 26.47 C ATOM 340 CG2 VAL A 33 11.842 1.528 1.034 1.00 28.15 C ATOM 341 H VAL A 33 9.121 1.535 0.539 1.00 0.00 H ATOM 342 N GLY A 34 8.859 -1.852 0.592 1.00 23.18 N ATOM 343 CA GLY A 34 8.331 -3.207 0.606 1.00 24.91 C ATOM 344 C GLY A 34 7.723 -3.629 -0.718 1.00 25.46 C ATOM 345 O GLY A 34 7.819 -4.796 -1.106 1.00 27.95 O ATOM 346 H GLY A 34 8.461 -1.132 1.228 1.00 0.00 H ATOM 347 N ASN A 35 7.100 -2.691 -1.433 1.00 26.80 N ATOM 348 CA ASN A 35 6.429 -3.017 -2.684 1.00 26.70 C ATOM 349 C ASN A 35 7.408 -3.217 -3.829 1.00 24.75 C ATOM 350 O ASN A 35 7.139 -4.024 -4.725 1.00 24.57 O ATOM 351 CB ASN A 35 5.432 -1.918 -3.062 1.00 25.50 C ATOM 352 CG ASN A 35 4.233 -1.875 -2.142 1.00 27.24 C ATOM 353 OD1 ASN A 35 3.718 -2.911 -1.723 1.00 30.91 O ATOM 354 ND2 ASN A 35 3.772 -0.671 -1.831 1.00 28.35 N ATOM 355 HD22 ASN A 35 4.239 0.178 -2.208 1.00 0.00 H ATOM 356 HD21 ASN A 35 2.943 -0.576 -1.210 1.00 0.00 H ATOM 357 H ASN A 35 7.093 -1.709 -1.091 1.00 0.00 H ATOM 358 N VAL A 36 8.551 -2.526 -3.817 1.00 24.80 N ATOM 359 CA VAL A 36 9.448 -2.615 -4.966 1.00 27.32 C ATOM 360 C VAL A 36 10.515 -3.696 -4.811 1.00 33.26 C ATOM 361 O VAL A 36 11.074 -4.148 -5.821 1.00 34.11 O ATOM 362 CB VAL A 36 10.123 -1.258 -5.242 1.00 33.34 C ATOM 363 CG1 VAL A 36 11.105 -0.892 -4.126 1.00 35.78 C ATOM 364 CG2 VAL A 36 10.815 -1.276 -6.601 1.00 35.31 C ATOM 365 H VAL A 36 8.799 -1.932 -3.000 1.00 0.00 H ATOM 366 N THR A 37 10.803 -4.136 -3.592 1.00 31.34 N ATOM 367 CA THR A 37 11.900 -5.072 -3.390 1.00 44.09 C ATOM 368 C THR A 37 11.540 -6.463 -3.900 1.00 48.83 C ATOM 369 O THR A 37 10.421 -6.947 -3.709 1.00 40.88 O ATOM 370 CB THR A 37 12.275 -5.137 -1.912 1.00 39.47 C ATOM 371 OG1 THR A 37 12.668 -3.836 -1.457 1.00 41.71 O ATOM 372 CG2 THR A 37 13.413 -6.120 -1.696 1.00 49.44 C ATOM 373 HG1 THR A 37 11.916 -3.204 -1.578 1.00 0.00 H ATOM 374 H THR A 37 10.243 -3.811 -2.778 1.00 0.00 H ATOM 375 N LYS A 38 12.512 -7.105 -4.553 1.00 49.13 N ATOM 376 CA LYS A 38 12.385 -8.474 -5.046 1.00 47.16 C ATOM 377 C LYS A 38 13.308 -9.381 -4.241 1.00 47.37 C ATOM 378 O LYS A 38 14.507 -9.475 -4.550 1.00 47.72 O ATOM 379 CB LYS A 38 12.732 -8.544 -6.536 1.00 50.67 C ATOM 380 CG LYS A 38 11.758 -7.810 -7.445 1.00 52.49 C ATOM 381 CD LYS A 38 10.408 -8.511 -7.513 1.00 44.49 C ATOM 382 CE LYS A 38 10.096 -8.995 -8.921 1.00 49.78 C ATOM 383 NZ LYS A 38 11.081 -10.004 -9.405 1.00 57.93 N ATOM 384 HZ1 LYS A 38 12.032 -9.583 -9.412 1.00 0.00 H ATOM 385 HZ2 LYS A 38 11.071 -10.828 -8.771 1.00 0.00 H ATOM 386 HZ3 LYS A 38 10.825 -10.302 -10.368 1.00 0.00 H ATOM 387 H LYS A 38 13.408 -6.603 -4.719 1.00 0.00 H ATOM 388 N PRO A 39 12.815 -10.066 -3.215 1.00 30.09 N ATOM 389 CA PRO A 39 13.708 -10.799 -2.316 1.00 24.97 C ATOM 390 C PRO A 39 14.114 -12.161 -2.854 1.00 24.08 C ATOM 391 O PRO A 39 13.423 -12.771 -3.673 1.00 24.36 O ATOM 392 CB PRO A 39 12.857 -10.951 -1.053 1.00 24.33 C ATOM 393 CG PRO A 39 11.475 -11.132 -1.612 1.00 29.79 C ATOM 394 CD PRO A 39 11.405 -10.201 -2.805 1.00 29.81 C ATOM 395 N THR A 40 15.265 -12.630 -2.375 1.00 18.04 N ATOM 396 CA THR A 40 15.681 -14.020 -2.521 1.00 17.66 C ATOM 397 C THR A 40 15.542 -14.690 -1.162 1.00 16.45 C ATOM 398 O THR A 40 16.150 -14.244 -0.187 1.00 20.52 O ATOM 399 CB THR A 40 17.119 -14.119 -3.030 1.00 17.46 C ATOM 400 OG1 THR A 40 17.223 -13.489 -4.313 1.00 17.93 O ATOM 401 CG2 THR A 40 17.558 -15.573 -3.139 1.00 20.84 C ATOM 402 HG1 THR A 40 16.968 -12.536 -4.233 1.00 0.00 H ATOM 403 H THR A 40 15.897 -11.974 -1.873 1.00 0.00 H ATOM 404 N VAL A 41 14.761 -15.762 -1.098 1.00 15.15 N ATOM 405 CA VAL A 41 14.410 -16.397 0.167 1.00 13.80 C ATOM 406 C VAL A 41 14.958 -17.816 0.151 1.00 17.26 C ATOM 407 O VAL A 41 14.535 -18.640 -0.663 1.00 16.74 O ATOM 408 CB VAL A 41 12.891 -16.396 0.394 1.00 16.65 C ATOM 409 CG1 VAL A 41 12.556 -16.978 1.761 1.00 16.23 C ATOM 410 CG2 VAL A 41 12.331 -14.987 0.237 1.00 19.16 C ATOM 411 H VAL A 41 14.386 -16.163 -1.981 1.00 0.00 H ATOM 412 N ILE A 42 15.868 -18.108 1.069 1.00 17.40 N ATOM 413 CA ILE A 42 16.516 -19.407 1.167 1.00 16.64 C ATOM 414 C ILE A 42 15.993 -20.080 2.424 1.00 17.70 C ATOM 415 O ILE A 42 16.187 -19.570 3.536 1.00 16.70 O ATOM 416 CB ILE A 42 18.044 -19.270 1.212 1.00 14.95 C ATOM 417 CG1 ILE A 42 18.536 -18.446 0.018 1.00 14.37 C ATOM 418 CG2 ILE A 42 18.692 -20.645 1.236 1.00 14.45 C ATOM 419 CD1 ILE A 42 19.997 -18.090 0.087 1.00 19.19 C ATOM 420 H ILE A 42 16.132 -17.371 1.754 1.00 0.00 H ATOM 421 N ILE A 43 15.334 -21.223 2.252 1.00 15.83 N ATOM 422 CA ILE A 43 14.813 -22.005 3.368 1.00 16.34 C ATOM 423 C ILE A 43 15.601 -23.306 3.435 1.00 15.52 C ATOM 424 O ILE A 43 15.792 -23.978 2.413 1.00 16.62 O ATOM 425 CB ILE A 43 13.302 -22.256 3.222 1.00 11.51 C ATOM 426 CG1 ILE A 43 12.568 -20.912 3.130 1.00 19.72 C ATOM 427 CG2 ILE A 43 12.779 -23.075 4.398 1.00 15.47 C ATOM 428 CD1 ILE A 43 11.072 -21.009 2.867 1.00 23.97 C ATOM 429 H ILE A 43 15.184 -21.573 1.284 1.00 0.00 H ATOM 430 N SER A 44 16.070 -23.649 4.636 1.00 15.55 N ATOM 431 CA SER A 44 16.922 -24.818 4.809 1.00 18.75 C ATOM 432 C SER A 44 16.665 -25.439 6.175 1.00 20.57 C ATOM 433 O SER A 44 16.085 -24.815 7.067 1.00 16.04 O ATOM 434 CB SER A 44 18.398 -24.439 4.665 1.00 19.00 C ATOM 435 OG SER A 44 18.767 -23.531 5.687 1.00 20.66 O ATOM 436 HG SER A 44 18.212 -22.714 5.617 1.00 0.00 H ATOM 437 H SER A 44 15.823 -23.071 5.464 1.00 0.00 H ATOM 438 N GLN A 45 17.144 -26.674 6.343 1.00 20.51 N ATOM 439 CA GLN A 45 17.089 -27.376 7.620 1.00 22.65 C ATOM 440 C GLN A 45 18.518 -27.624 8.069 1.00 24.03 C ATOM 441 O GLN A 45 19.303 -28.244 7.343 1.00 21.20 O ATOM 442 CB GLN A 45 16.329 -28.700 7.510 1.00 28.23 C ATOM 443 CG GLN A 45 14.835 -28.550 7.295 1.00 28.59 C ATOM 444 CD GLN A 45 14.102 -29.879 7.340 1.00 37.03 C ATOM 445 OE1 GLN A 45 13.591 -30.282 8.385 1.00 38.98 O ATOM 446 NE2 GLN A 45 14.062 -30.573 6.210 1.00 38.05 N ATOM 447 HE22 GLN A 45 14.508 -30.193 5.350 1.00 0.00 H ATOM 448 HE21 GLN A 45 13.585 -31.497 6.184 1.00 0.00 H ATOM 449 H GLN A 45 17.575 -27.156 5.528 1.00 0.00 H ATOM 450 N GLU A 46 18.840 -27.161 9.271 1.00 20.25 N ATOM 451 CA GLU A 46 20.178 -27.278 9.842 1.00 29.52 C ATOM 452 C GLU A 46 20.003 -27.882 11.232 1.00 36.00 C ATOM 453 O GLU A 46 19.564 -27.207 12.170 1.00 35.09 O ATOM 454 CB GLU A 46 20.883 -25.921 9.844 1.00 25.22 C ATOM 455 CG GLU A 46 20.870 -25.305 8.431 1.00 25.55 C ATOM 456 CD GLU A 46 21.593 -23.975 8.294 1.00 28.22 C ATOM 457 OE1 GLU A 46 21.521 -23.389 7.189 1.00 26.56 O ATOM 458 OE2 GLU A 46 22.209 -23.507 9.271 1.00 24.76 O ATOM 459 H GLU A 46 18.102 -26.692 9.834 1.00 0.00 H ATOM 460 N GLY A 47 20.277 -29.177 11.334 1.00 33.62 N ATOM 461 CA GLY A 47 20.022 -29.888 12.574 1.00 43.74 C ATOM 462 C GLY A 47 18.530 -29.943 12.827 1.00 41.28 C ATOM 463 O GLY A 47 17.742 -30.302 11.945 1.00 41.86 O ATOM 464 H GLY A 47 20.677 -29.686 10.520 1.00 0.00 H ATOM 465 N ASP A 48 18.127 -29.589 14.043 1.00 36.97 N ATOM 466 CA ASP A 48 16.714 -29.494 14.378 1.00 43.74 C ATOM 467 C ASP A 48 16.156 -28.098 14.139 1.00 39.80 C ATOM 468 O ASP A 48 15.001 -27.837 14.493 1.00 38.40 O ATOM 469 CB ASP A 48 16.480 -29.914 15.834 1.00 48.35 C ATOM 470 CG ASP A 48 17.428 -29.234 16.806 1.00 57.03 C ATOM 471 OD1 ASP A 48 17.779 -28.055 16.583 1.00 53.01 O ATOM 472 OD2 ASP A 48 17.822 -29.885 17.798 1.00 65.40 O ATOM 473 H ASP A 48 18.838 -29.375 14.772 1.00 0.00 H ATOM 474 N LYS A 49 16.937 -27.208 13.533 1.00 31.19 N ATOM 475 CA LYS A 49 16.489 -25.852 13.265 1.00 33.88 C ATOM 476 C LYS A 49 16.065 -25.707 11.809 1.00 27.77 C ATOM 477 O LYS A 49 16.598 -26.364 10.912 1.00 29.31 O ATOM 478 CB LYS A 49 17.588 -24.837 13.589 1.00 28.10 C ATOM 479 CG LYS A 49 17.688 -24.476 15.065 1.00 38.64 C ATOM 480 CD LYS A 49 18.983 -23.738 15.373 1.00 52.24 C ATOM 481 CE LYS A 49 18.895 -22.951 16.676 1.00 66.02 C ATOM 482 NZ LYS A 49 18.313 -21.589 16.492 1.00 64.88 N ATOM 483 HZ1 LYS A 49 18.906 -21.046 15.832 1.00 0.00 H ATOM 484 HZ2 LYS A 49 17.351 -21.674 16.106 1.00 0.00 H ATOM 485 HZ3 LYS A 49 18.278 -21.101 17.410 1.00 0.00 H ATOM 486 H LYS A 49 17.895 -27.491 13.243 1.00 0.00 H ATOM 487 N VAL A 50 15.070 -24.860 11.595 1.00 20.43 N ATOM 488 CA VAL A 50 14.713 -24.363 10.277 1.00 19.85 C ATOM 489 C VAL A 50 15.280 -22.959 10.166 1.00 22.61 C ATOM 490 O VAL A 50 15.165 -22.159 11.108 1.00 19.50 O ATOM 491 CB VAL A 50 13.189 -24.367 10.073 1.00 21.02 C ATOM 492 CG1 VAL A 50 12.817 -23.795 8.709 1.00 14.73 C ATOM 493 CG2 VAL A 50 12.637 -25.770 10.228 1.00 20.13 C ATOM 494 H VAL A 50 14.516 -24.534 12.412 1.00 0.00 H ATOM 495 N VAL A 51 15.905 -22.661 9.033 1.00 18.42 N ATOM 496 CA VAL A 51 16.560 -21.378 8.821 1.00 14.11 C ATOM 497 C VAL A 51 15.953 -20.742 7.582 1.00 12.92 C ATOM 498 O VAL A 51 15.822 -21.398 6.540 1.00 16.01 O ATOM 499 CB VAL A 51 18.084 -21.527 8.674 1.00 17.86 C ATOM 500 CG1 VAL A 51 18.750 -20.151 8.586 1.00 18.04 C ATOM 501 CG2 VAL A 51 18.651 -22.319 9.833 1.00 21.94 C ATOM 502 H VAL A 51 15.927 -23.368 8.271 1.00 0.00 H ATOM 503 N ILE A 52 15.582 -19.471 7.704 1.00 14.43 N ATOM 504 CA ILE A 52 15.059 -18.682 6.597 1.00 15.61 C ATOM 505 C ILE A 52 15.935 -17.443 6.478 1.00 14.23 C ATOM 506 O ILE A 52 15.929 -16.575 7.362 1.00 17.45 O ATOM 507 CB ILE A 52 13.586 -18.304 6.799 1.00 15.81 C ATOM 508 CG1 ILE A 52 12.757 -19.575 7.019 1.00 14.24 C ATOM 509 CG2 ILE A 52 13.088 -17.506 5.600 1.00 11.64 C ATOM 510 CD1 ILE A 52 11.259 -19.357 7.159 1.00 19.85 C ATOM 511 H ILE A 52 15.670 -19.018 8.636 1.00 0.00 H ATOM 512 N ARG A 53 16.690 -17.369 5.386 1.00 12.25 N ATOM 513 CA ARG A 53 17.536 -16.231 5.058 1.00 11.80 C ATOM 514 C ARG A 53 16.895 -15.481 3.901 1.00 14.52 C ATOM 515 O ARG A 53 16.560 -16.087 2.884 1.00 19.21 O ATOM 516 CB ARG A 53 18.941 -16.692 4.655 1.00 14.98 C ATOM 517 CG ARG A 53 19.690 -17.520 5.693 1.00 16.03 C ATOM 518 CD ARG A 53 20.997 -18.063 5.104 1.00 16.61 C ATOM 519 NE ARG A 53 21.838 -18.751 6.084 1.00 17.74 N ATOM 520 CZ ARG A 53 21.756 -20.046 6.378 1.00 21.45 C ATOM 521 NH1 ARG A 53 22.578 -20.576 7.275 1.00 18.26 N ATOM 522 NH2 ARG A 53 20.850 -20.814 5.790 1.00 18.01 N ATOM 523 HE ARG A 53 22.552 -18.187 6.587 1.00 0.00 H ATOM 524 HH12 ARG A 53 22.514 -21.588 7.505 1.00 0.00 H ATOM 525 HH11 ARG A 53 23.286 -19.979 7.748 1.00 0.00 H ATOM 526 HH22 ARG A 53 20.793 -21.825 6.026 1.00 0.00 H ATOM 527 HH21 ARG A 53 20.196 -20.405 5.092 1.00 0.00 H ATOM 528 H ARG A 53 16.675 -18.173 4.726 1.00 0.00 H ATOM 529 N THR A 54 16.743 -14.172 4.036 1.00 13.99 N ATOM 530 CA THR A 54 16.168 -13.357 2.977 1.00 14.74 C ATOM 531 C THR A 54 17.174 -12.288 2.584 1.00 17.03 C ATOM 532 O THR A 54 17.662 -11.545 3.439 1.00 19.10 O ATOM 533 CB THR A 54 14.847 -12.717 3.412 1.00 15.08 C ATOM 534 OG1 THR A 54 13.946 -13.732 3.881 1.00 16.47 O ATOM 535 CG2 THR A 54 14.208 -11.990 2.239 1.00 16.23 C ATOM 536 HG1 THR A 54 13.094 -13.312 4.161 1.00 0.00 H ATOM 537 H THR A 54 17.042 -13.716 4.921 1.00 0.00 H ATOM 538 N LEU A 55 17.479 -12.218 1.294 1.00 18.61 N ATOM 539 CA LEU A 55 18.468 -11.300 0.755 1.00 19.99 C ATOM 540 C LEU A 55 17.770 -10.298 -0.152 1.00 18.22 C ATOM 541 O LEU A 55 16.945 -10.680 -0.990 1.00 21.62 O ATOM 542 CB LEU A 55 19.549 -12.044 -0.035 1.00 14.27 C ATOM 543 CG LEU A 55 20.371 -13.149 0.638 1.00 20.10 C ATOM 544 CD1 LEU A 55 20.943 -12.677 1.964 1.00 28.96 C ATOM 545 CD2 LEU A 55 19.571 -14.428 0.823 1.00 23.30 C ATOM 546 H LEU A 55 16.985 -12.853 0.635 1.00 0.00 H ATOM 547 N SER A 56 18.102 -9.023 0.014 1.00 19.00 N ATOM 548 CA SER A 56 17.572 -7.985 -0.857 1.00 27.36 C ATOM 549 C SER A 56 18.481 -6.768 -0.770 1.00 21.50 C ATOM 550 O SER A 56 19.357 -6.679 0.094 1.00 19.49 O ATOM 551 CB SER A 56 16.129 -7.629 -0.485 1.00 25.80 C ATOM 552 OG SER A 56 16.074 -6.774 0.644 1.00 22.61 O ATOM 553 HG SER A 56 16.494 -7.225 1.419 1.00 0.00 H ATOM 554 H SER A 56 18.753 -8.761 0.781 1.00 0.00 H ATOM 555 N THR A 57 18.254 -5.823 -1.681 1.00 22.37 N ATOM 556 CA THR A 57 19.007 -4.574 -1.635 1.00 29.53 C ATOM 557 C THR A 57 18.686 -3.784 -0.376 1.00 24.17 C ATOM 558 O THR A 57 19.577 -3.164 0.218 1.00 22.68 O ATOM 559 CB THR A 57 18.719 -3.729 -2.876 1.00 36.01 C ATOM 560 OG1 THR A 57 18.612 -4.570 -4.034 1.00 30.51 O ATOM 561 CG2 THR A 57 19.793 -2.667 -3.074 1.00 38.64 C ATOM 562 HG1 THR A 57 18.426 -4.012 -4.830 1.00 0.00 H ATOM 563 H THR A 57 17.542 -5.975 -2.423 1.00 0.00 H ATOM 564 N PHE A 58 17.430 -3.827 0.067 1.00 20.34 N ATOM 565 CA PHE A 58 17.032 -3.093 1.262 1.00 21.65 C ATOM 566 C PHE A 58 17.830 -3.556 2.474 1.00 21.37 C ATOM 567 O PHE A 58 18.459 -2.746 3.165 1.00 23.22 O ATOM 568 CB PHE A 58 15.530 -3.273 1.490 1.00 24.22 C ATOM 569 CG PHE A 58 15.006 -2.579 2.714 1.00 21.76 C ATOM 570 CD1 PHE A 58 15.343 -1.264 2.981 1.00 25.36 C ATOM 571 CD2 PHE A 58 14.152 -3.236 3.584 1.00 22.76 C ATOM 572 CE1 PHE A 58 14.848 -0.621 4.099 1.00 24.05 C ATOM 573 CE2 PHE A 58 13.654 -2.599 4.704 1.00 23.84 C ATOM 574 CZ PHE A 58 14.003 -1.292 4.964 1.00 22.13 C ATOM 575 H PHE A 58 16.724 -4.392 -0.447 1.00 0.00 H ATOM 576 N LYS A 59 17.827 -4.857 2.736 1.00 21.62 N ATOM 577 CA LYS A 59 18.587 -5.445 3.832 1.00 20.20 C ATOM 578 C LYS A 59 18.458 -6.956 3.721 1.00 22.26 C ATOM 579 O LYS A 59 17.618 -7.474 2.980 1.00 23.27 O ATOM 580 CB LYS A 59 18.097 -4.978 5.206 1.00 25.93 C ATOM 581 CG LYS A 59 16.674 -5.435 5.542 1.00 24.87 C ATOM 582 CD LYS A 59 16.274 -5.109 6.979 1.00 27.49 C ATOM 583 CE LYS A 59 16.165 -3.617 7.240 1.00 31.19 C ATOM 584 NZ LYS A 59 15.570 -3.340 8.584 1.00 29.40 N ATOM 585 HZ1 LYS A 59 14.617 -3.754 8.632 1.00 0.00 H ATOM 586 HZ2 LYS A 59 16.170 -3.762 9.321 1.00 0.00 H ATOM 587 HZ3 LYS A 59 15.510 -2.312 8.730 1.00 0.00 H ATOM 588 H LYS A 59 17.258 -5.484 2.133 1.00 0.00 H ATOM 589 N ASN A 60 19.304 -7.656 4.467 1.00 19.14 N ATOM 590 CA ASN A 60 19.209 -9.100 4.607 1.00 21.08 C ATOM 591 C ASN A 60 18.697 -9.430 6.002 1.00 18.66 C ATOM 592 O ASN A 60 19.065 -8.770 6.978 1.00 25.23 O ATOM 593 CB ASN A 60 20.560 -9.775 4.373 1.00 22.89 C ATOM 594 CG ASN A 60 21.168 -9.417 3.032 1.00 26.26 C ATOM 595 OD1 ASN A 60 20.458 -9.153 2.061 1.00 22.71 O ATOM 596 ND2 ASN A 60 22.493 -9.418 2.969 1.00 26.88 N ATOM 597 HD22 ASN A 60 23.054 -9.647 3.814 1.00 0.00 H ATOM 598 HD21 ASN A 60 22.971 -9.190 2.074 1.00 0.00 H ATOM 599 H ASN A 60 20.063 -7.153 4.970 1.00 0.00 H ATOM 600 N THR A 61 17.856 -10.459 6.093 1.00 19.37 N ATOM 601 CA THR A 61 17.351 -10.950 7.366 1.00 15.48 C ATOM 602 C THR A 61 17.645 -12.438 7.472 1.00 16.68 C ATOM 603 O THR A 61 17.836 -13.131 6.471 1.00 15.34 O ATOM 604 CB THR A 61 15.839 -10.710 7.535 1.00 21.18 C ATOM 605 OG1 THR A 61 15.109 -11.409 6.516 1.00 16.81 O ATOM 606 CG2 THR A 61 15.515 -9.229 7.460 1.00 23.62 C ATOM 607 HG1 THR A 61 15.293 -12.379 6.586 1.00 0.00 H ATOM 608 H THR A 61 17.548 -10.930 5.219 1.00 0.00 H ATOM 609 N GLU A 62 17.697 -12.923 8.707 1.00 17.97 N ATOM 610 CA GLU A 62 17.905 -14.341 8.951 1.00 20.25 C ATOM 611 C GLU A 62 17.185 -14.718 10.231 1.00 16.87 C ATOM 612 O GLU A 62 17.390 -14.079 11.267 1.00 21.10 O ATOM 613 CB GLU A 62 19.397 -14.671 9.065 1.00 17.70 C ATOM 614 CG GLU A 62 19.680 -16.135 9.346 1.00 18.84 C ATOM 615 CD GLU A 62 21.164 -16.448 9.382 1.00 25.28 C ATOM 616 OE1 GLU A 62 21.609 -17.126 10.332 1.00 32.19 O ATOM 617 OE2 GLU A 62 21.884 -16.013 8.462 1.00 23.05 O ATOM 618 H GLU A 62 17.587 -12.277 9.514 1.00 0.00 H ATOM 619 N ILE A 63 16.349 -15.748 10.156 1.00 16.01 N ATOM 620 CA ILE A 63 15.733 -16.303 11.350 1.00 18.59 C ATOM 621 C ILE A 63 16.050 -17.785 11.394 1.00 16.75 C ATOM 622 O ILE A 63 16.150 -18.458 10.362 1.00 20.28 O ATOM 623 CB ILE A 63 14.206 -16.071 11.418 1.00 15.84 C ATOM 624 CG1 ILE A 63 13.504 -16.673 10.200 1.00 17.70 C ATOM 625 CG2 ILE A 63 13.909 -14.581 11.534 1.00 21.95 C ATOM 626 CD1 ILE A 63 11.980 -16.658 10.309 1.00 21.16 C ATOM 627 H ILE A 63 16.132 -16.164 9.228 1.00 0.00 H ATOM 628 N SER A 64 16.203 -18.288 12.611 1.00 17.82 N ATOM 629 CA SER A 64 16.464 -19.694 12.863 1.00 17.42 C ATOM 630 C SER A 64 15.597 -20.107 14.038 1.00 22.86 C ATOM 631 O SER A 64 15.562 -19.406 15.053 1.00 23.46 O ATOM 632 CB SER A 64 17.950 -19.919 13.173 1.00 24.15 C ATOM 633 OG SER A 64 18.214 -21.264 13.512 1.00 36.02 O ATOM 634 HG SER A 64 19.179 -21.371 13.705 1.00 0.00 H ATOM 635 H SER A 64 16.133 -17.644 13.425 1.00 0.00 H ATOM 636 N PHE A 65 14.902 -21.234 13.910 1.00 18.70 N ATOM 637 CA PHE A 65 13.917 -21.583 14.925 1.00 24.13 C ATOM 638 C PHE A 65 13.703 -23.085 14.941 1.00 26.17 C ATOM 639 O PHE A 65 13.922 -23.771 13.944 1.00 25.24 O ATOM 640 CB PHE A 65 12.584 -20.864 14.675 1.00 16.80 C ATOM 641 CG PHE A 65 12.066 -21.006 13.266 1.00 18.96 C ATOM 642 CD1 PHE A 65 11.303 -22.102 12.899 1.00 22.96 C ATOM 643 CD2 PHE A 65 12.334 -20.038 12.312 1.00 18.38 C ATOM 644 CE1 PHE A 65 10.824 -22.233 11.605 1.00 19.05 C ATOM 645 CE2 PHE A 65 11.857 -20.165 11.018 1.00 15.18 C ATOM 646 CZ PHE A 65 11.102 -21.262 10.665 1.00 20.90 C ATOM 647 H PHE A 65 15.060 -21.859 13.094 1.00 0.00 H ATOM 648 N GLN A 66 13.250 -23.587 16.084 1.00 26.84 N ATOM 649 CA GLN A 66 12.703 -24.931 16.148 1.00 26.52 C ATOM 650 C GLN A 66 11.198 -24.843 15.958 1.00 21.77 C ATOM 651 O GLN A 66 10.547 -23.931 16.474 1.00 20.95 O ATOM 652 CB GLN A 66 13.030 -25.620 17.474 1.00 30.11 C ATOM 653 CG GLN A 66 14.513 -25.733 17.771 1.00 42.20 C ATOM 654 CD GLN A 66 14.797 -26.611 18.978 1.00 51.97 C ATOM 655 OE1 GLN A 66 14.980 -27.822 18.848 1.00 56.43 O ATOM 656 NE2 GLN A 66 14.837 -26.004 20.159 1.00 52.19 N ATOM 657 HE22 GLN A 66 14.676 -24.978 20.222 1.00 0.00 H ATOM 658 HE21 GLN A 66 15.029 -26.554 21.020 1.00 0.00 H ATOM 659 H GLN A 66 13.288 -23.008 16.947 1.00 0.00 H ATOM 660 N LEU A 67 10.657 -25.778 15.187 1.00 22.59 N ATOM 661 CA LEU A 67 9.228 -25.779 14.921 1.00 24.99 C ATOM 662 C LEU A 67 8.452 -25.830 16.230 1.00 27.36 C ATOM 663 O LEU A 67 8.770 -26.619 17.125 1.00 20.26 O ATOM 664 CB LEU A 67 8.867 -26.964 14.033 1.00 22.04 C ATOM 665 CG LEU A 67 9.401 -26.897 12.600 1.00 21.97 C ATOM 666 CD1 LEU A 67 9.167 -28.217 11.906 1.00 24.88 C ATOM 667 CD2 LEU A 67 8.745 -25.764 11.821 1.00 22.66 C ATOM 668 H LEU A 67 11.260 -26.516 14.770 1.00 0.00 H ATOM 669 N GLY A 68 7.450 -24.963 16.346 1.00 21.51 N ATOM 670 CA GLY A 68 6.603 -24.919 17.517 1.00 21.09 C ATOM 671 C GLY A 68 7.202 -24.245 18.729 1.00 19.18 C ATOM 672 O GLY A 68 6.546 -24.218 19.778 1.00 23.69 O ATOM 673 H GLY A 68 7.270 -24.295 15.569 1.00 0.00 H ATOM 674 N GLU A 69 8.417 -23.706 18.630 1.00 18.78 N ATOM 675 CA GLU A 69 9.097 -23.053 19.744 1.00 19.36 C ATOM 676 C GLU A 69 9.084 -21.542 19.542 1.00 19.35 C ATOM 677 O GLU A 69 9.590 -21.042 18.530 1.00 22.88 O ATOM 678 CB GLU A 69 10.535 -23.554 19.873 1.00 22.49 C ATOM 679 CG GLU A 69 11.346 -22.832 20.941 1.00 27.18 C ATOM 680 CD GLU A 69 12.816 -23.222 20.936 1.00 34.30 C ATOM 681 OE1 GLU A 69 13.228 -24.009 21.814 1.00 37.61 O ATOM 682 OE2 GLU A 69 13.558 -22.742 20.054 1.00 28.50 O ATOM 683 H GLU A 69 8.905 -23.753 17.713 1.00 0.00 H ATOM 684 N GLU A 70 8.550 -20.817 20.521 1.00 17.65 N ATOM 685 CA GLU A 70 8.517 -19.361 20.445 1.00 17.87 C ATOM 686 C GLU A 70 9.932 -18.795 20.469 1.00 18.96 C ATOM 687 O GLU A 70 10.812 -19.310 21.164 1.00 21.83 O ATOM 688 CB GLU A 70 7.706 -18.786 21.607 1.00 24.04 C ATOM 689 CG GLU A 70 7.444 -17.291 21.513 1.00 22.06 C ATOM 690 CD GLU A 70 6.535 -16.789 22.621 1.00 31.45 C ATOM 691 OE1 GLU A 70 5.316 -16.654 22.382 1.00 28.38 O ATOM 692 OE2 GLU A 70 7.041 -16.534 23.734 1.00 32.49 O ATOM 693 H GLU A 70 8.150 -21.296 21.353 1.00 0.00 H ATOM 694 N PHE A 71 10.147 -17.724 19.705 1.00 19.14 N ATOM 695 CA PHE A 71 11.452 -17.078 19.635 1.00 24.81 C ATOM 696 C PHE A 71 11.262 -15.590 19.384 1.00 23.71 C ATOM 697 O PHE A 71 10.202 -15.147 18.937 1.00 27.26 O ATOM 698 CB PHE A 71 12.334 -17.690 18.537 1.00 19.28 C ATOM 699 CG PHE A 71 11.781 -17.528 17.143 1.00 18.78 C ATOM 700 CD1 PHE A 71 10.778 -18.360 16.674 1.00 21.03 C ATOM 701 CD2 PHE A 71 12.279 -16.546 16.297 1.00 24.26 C ATOM 702 CE1 PHE A 71 10.274 -18.212 15.390 1.00 23.20 C ATOM 703 CE2 PHE A 71 11.781 -16.393 15.013 1.00 20.33 C ATOM 704 CZ PHE A 71 10.778 -17.226 14.559 1.00 19.77 C ATOM 705 H PHE A 71 9.362 -17.338 19.143 1.00 0.00 H ATOM 706 N ASP A 72 12.307 -14.817 19.683 1.00 19.60 N ATOM 707 CA ASP A 72 12.303 -13.384 19.411 1.00 19.31 C ATOM 708 C ASP A 72 12.696 -13.136 17.959 1.00 21.99 C ATOM 709 O ASP A 72 13.680 -13.698 17.471 1.00 20.35 O ATOM 710 CB ASP A 72 13.269 -12.658 20.348 1.00 30.82 C ATOM 711 CG ASP A 72 12.852 -12.745 21.803 1.00 29.91 C ATOM 712 OD1 ASP A 72 11.640 -12.861 22.069 1.00 31.79 O ATOM 713 OD2 ASP A 72 13.737 -12.699 22.680 1.00 32.62 O ATOM 714 H ASP A 72 13.146 -15.247 20.121 1.00 0.00 H ATOM 715 N GLU A 73 11.932 -12.289 17.271 1.00 21.40 N ATOM 716 CA GLU A 73 12.168 -12.001 15.861 1.00 22.32 C ATOM 717 C GLU A 73 12.117 -10.500 15.629 1.00 22.66 C ATOM 718 O GLU A 73 11.165 -9.841 16.047 1.00 24.73 O ATOM 719 CB GLU A 73 11.125 -12.691 14.973 1.00 24.50 C ATOM 720 CG GLU A 73 11.247 -12.343 13.491 1.00 23.05 C ATOM 721 CD GLU A 73 10.191 -13.015 12.630 1.00 22.86 C ATOM 722 OE1 GLU A 73 9.163 -13.474 13.174 1.00 23.26 O ATOM 723 OE2 GLU A 73 10.388 -13.069 11.400 1.00 18.97 O ATOM 724 H GLU A 73 11.141 -11.818 17.755 1.00 0.00 H ATOM 725 N THR A 74 13.126 -9.963 14.950 1.00 24.82 N ATOM 726 CA THR A 74 13.105 -8.576 14.496 1.00 21.09 C ATOM 727 C THR A 74 12.863 -8.585 12.992 1.00 22.02 C ATOM 728 O THR A 74 13.726 -9.017 12.220 1.00 20.03 O ATOM 729 CB THR A 74 14.400 -7.849 14.850 1.00 28.75 C ATOM 730 OG1 THR A 74 14.582 -7.873 16.270 1.00 28.75 O ATOM 731 CG2 THR A 74 14.334 -6.403 14.394 1.00 27.27 C ATOM 732 HG1 THR A 74 14.633 -8.812 16.579 1.00 0.00 H ATOM 733 H THR A 74 13.957 -10.550 14.735 1.00 0.00 H ATOM 734 N THR A 75 11.698 -8.092 12.580 1.00 22.02 N ATOM 735 CA THR A 75 11.273 -8.176 11.194 1.00 19.08 C ATOM 736 C THR A 75 12.024 -7.157 10.339 1.00 19.78 C ATOM 737 O THR A 75 12.730 -6.278 10.841 1.00 20.08 O ATOM 738 CB THR A 75 9.766 -7.940 11.078 1.00 17.38 C ATOM 739 OG1 THR A 75 9.458 -6.603 11.493 1.00 22.97 O ATOM 740 CG2 THR A 75 8.988 -8.926 11.951 1.00 20.58 C ATOM 741 HG1 THR A 75 9.939 -5.960 10.914 1.00 0.00 H ATOM 742 H THR A 75 11.072 -7.632 13.272 1.00 0.00 H ATOM 743 N ALA A 76 11.865 -7.291 9.019 1.00 21.79 N ATOM 744 CA ALA A 76 12.524 -6.370 8.098 1.00 22.68 C ATOM 745 C ALA A 76 12.116 -4.927 8.359 1.00 29.31 C ATOM 746 O ALA A 76 12.906 -4.006 8.114 1.00 23.59 O ATOM 747 CB ALA A 76 12.207 -6.754 6.653 1.00 21.46 C ATOM 748 H ALA A 76 11.268 -8.056 8.646 1.00 0.00 H ATOM 749 N ASP A 77 10.896 -4.704 8.847 1.00 23.41 N ATOM 750 CA ASP A 77 10.434 -3.365 9.180 1.00 28.43 C ATOM 751 C ASP A 77 10.649 -3.018 10.651 1.00 31.75 C ATOM 752 O ASP A 77 10.065 -2.044 11.140 1.00 28.93 O ATOM 753 CB ASP A 77 8.959 -3.203 8.800 1.00 26.39 C ATOM 754 CG ASP A 77 8.050 -4.192 9.511 1.00 30.80 C ATOM 755 OD1 ASP A 77 8.382 -5.395 9.557 1.00 23.49 O ATOM 756 OD2 ASP A 77 6.996 -3.760 10.025 1.00 29.52 O ATOM 757 H ASP A 77 10.256 -5.510 8.994 1.00 0.00 H ATOM 758 N ASP A 78 11.477 -3.787 11.361 1.00 28.73 N ATOM 759 CA ASP A 78 11.921 -3.451 12.714 1.00 34.83 C ATOM 760 C ASP A 78 10.788 -3.521 13.736 1.00 30.24 C ATOM 761 O ASP A 78 10.756 -2.742 14.692 1.00 31.84 O ATOM 762 CB ASP A 78 12.604 -2.077 12.768 1.00 39.74 C ATOM 763 CG ASP A 78 14.087 -2.148 12.439 1.00 52.69 C ATOM 764 OD1 ASP A 78 14.718 -3.190 12.724 1.00 45.54 O ATOM 765 OD2 ASP A 78 14.629 -1.152 11.915 1.00 66.71 O ATOM 766 H ASP A 78 11.824 -4.668 10.931 1.00 0.00 H ATOM 767 N ARG A 79 9.848 -4.440 13.547 1.00 26.33 N ATOM 768 CA ARG A 79 8.949 -4.817 14.627 1.00 26.12 C ATOM 769 C ARG A 79 9.643 -5.870 15.478 1.00 25.09 C ATOM 770 O ARG A 79 10.206 -6.832 14.948 1.00 22.47 O ATOM 771 CB ARG A 79 7.631 -5.358 14.079 1.00 20.05 C ATOM 772 CG ARG A 79 6.699 -4.292 13.536 1.00 29.71 C ATOM 773 CD ARG A 79 5.490 -4.912 12.848 1.00 24.48 C ATOM 774 NE ARG A 79 5.874 -5.612 11.623 1.00 25.81 N ATOM 775 CZ ARG A 79 5.663 -6.904 11.375 1.00 23.28 C ATOM 776 NH1 ARG A 79 5.048 -7.685 12.255 1.00 26.47 N ATOM 777 NH2 ARG A 79 6.070 -7.419 10.223 1.00 28.06 N ATOM 778 HE ARG A 79 6.351 -5.056 10.885 1.00 0.00 H ATOM 779 HH12 ARG A 79 4.894 -8.691 12.040 1.00 0.00 H ATOM 780 HH11 ARG A 79 4.720 -7.291 13.160 1.00 0.00 H ATOM 781 HH22 ARG A 79 5.911 -8.426 10.018 1.00 0.00 H ATOM 782 HH21 ARG A 79 6.549 -6.816 9.524 1.00 0.00 H ATOM 783 H ARG A 79 9.753 -4.895 12.617 1.00 0.00 H ATOM 784 N ASN A 80 9.600 -5.695 16.795 1.00 24.19 N ATOM 785 CA ASN A 80 10.217 -6.635 17.721 1.00 28.50 C ATOM 786 C ASN A 80 9.122 -7.563 18.227 1.00 27.19 C ATOM 787 O ASN A 80 8.302 -7.174 19.065 1.00 27.54 O ATOM 788 CB ASN A 80 10.912 -5.895 18.860 1.00 25.74 C ATOM 789 CG ASN A 80 12.074 -5.053 18.372 1.00 40.55 C ATOM 790 OD1 ASN A 80 13.160 -5.568 18.104 1.00 47.27 O ATOM 791 ND2 ASN A 80 11.849 -3.749 18.248 1.00 51.39 N ATOM 792 HD22 ASN A 80 10.915 -3.357 18.486 1.00 0.00 H ATOM 793 HD21 ASN A 80 12.607 -3.120 17.913 1.00 0.00 H ATOM 794 H ASN A 80 9.110 -4.860 17.176 1.00 0.00 H ATOM 795 N CYS A 81 9.123 -8.790 17.719 1.00 22.84 N ATOM 796 CA CYS A 81 8.013 -9.713 17.861 1.00 22.52 C ATOM 797 C CYS A 81 8.394 -10.942 18.670 1.00 24.17 C ATOM 798 O CYS A 81 9.563 -11.347 18.725 1.00 22.18 O ATOM 799 CB CYS A 81 7.514 -10.187 16.494 1.00 22.29 C ATOM 800 SG CYS A 81 7.088 -8.871 15.354 1.00 22.39 S ATOM 801 H CYS A 81 9.963 -9.105 17.192 1.00 0.00 H ATOM 802 N LYS A 82 7.371 -11.534 19.275 1.00 21.76 N ATOM 803 CA LYS A 82 7.400 -12.911 19.736 1.00 22.40 C ATOM 804 C LYS A 82 6.739 -13.745 18.646 1.00 19.20 C ATOM 805 O LYS A 82 5.570 -13.522 18.313 1.00 25.01 O ATOM 806 CB LYS A 82 6.660 -13.060 21.065 1.00 25.14 C ATOM 807 CG LYS A 82 7.281 -12.289 22.216 1.00 25.72 C ATOM 808 CD LYS A 82 8.545 -12.958 22.722 1.00 32.80 C ATOM 809 CE LYS A 82 9.210 -12.129 23.813 1.00 40.04 C ATOM 810 NZ LYS A 82 10.251 -12.897 24.551 1.00 39.93 N ATOM 811 HZ1 LYS A 82 9.815 -13.728 24.998 1.00 0.00 H ATOM 812 HZ2 LYS A 82 10.988 -13.206 23.886 1.00 0.00 H ATOM 813 HZ3 LYS A 82 10.674 -12.291 25.282 1.00 0.00 H ATOM 814 H LYS A 82 6.503 -10.982 19.427 1.00 0.00 H ATOM 815 N SER A 83 7.488 -14.685 18.081 1.00 19.26 N ATOM 816 CA SER A 83 7.060 -15.397 16.889 1.00 22.90 C ATOM 817 C SER A 83 7.123 -16.898 17.120 1.00 18.38 C ATOM 818 O SER A 83 7.900 -17.385 17.943 1.00 21.04 O ATOM 819 CB SER A 83 7.934 -15.032 15.679 1.00 19.46 C ATOM 820 OG SER A 83 7.805 -13.665 15.339 1.00 19.46 O ATOM 821 HG SER A 83 8.380 -13.465 14.558 1.00 0.00 H ATOM 822 H SER A 83 8.409 -14.918 18.505 1.00 0.00 H ATOM 823 N VAL A 84 6.296 -17.631 16.382 1.00 18.41 N ATOM 824 CA VAL A 84 6.373 -19.089 16.391 1.00 19.95 C ATOM 825 C VAL A 84 6.039 -19.590 14.994 1.00 20.52 C ATOM 826 O VAL A 84 5.133 -19.074 14.340 1.00 20.40 O ATOM 827 CB VAL A 84 5.445 -19.711 17.461 1.00 18.07 C ATOM 828 CG1 VAL A 84 3.988 -19.427 17.147 1.00 20.54 C ATOM 829 CG2 VAL A 84 5.700 -21.215 17.585 1.00 21.94 C ATOM 830 H VAL A 84 5.583 -17.159 15.789 1.00 0.00 H ATOM 831 N VAL A 85 6.800 -20.572 14.521 1.00 20.64 N ATOM 832 CA VAL A 85 6.538 -21.221 13.241 1.00 22.37 C ATOM 833 C VAL A 85 6.272 -22.694 13.513 1.00 18.60 C ATOM 834 O VAL A 85 7.090 -23.365 14.150 1.00 21.16 O ATOM 835 CB VAL A 85 7.715 -21.042 12.264 1.00 19.60 C ATOM 836 CG1 VAL A 85 7.391 -21.660 10.910 1.00 17.25 C ATOM 837 CG2 VAL A 85 8.062 -19.570 12.120 1.00 19.69 C ATOM 838 H VAL A 85 7.614 -20.890 15.085 1.00 0.00 H ATOM 839 N SER A 86 5.147 -23.200 13.006 1.00 21.20 N ATOM 840 CA SER A 86 4.725 -24.567 13.278 1.00 22.90 C ATOM 841 C SER A 86 4.238 -25.222 11.995 1.00 21.66 C ATOM 842 O SER A 86 3.877 -24.550 11.031 1.00 22.07 O ATOM 843 CB SER A 86 3.607 -24.606 14.330 1.00 17.04 C ATOM 844 OG SER A 86 3.986 -23.912 15.504 1.00 23.70 O ATOM 845 HG SER A 86 4.177 -22.967 15.280 1.00 0.00 H ATOM 846 H SER A 86 4.553 -22.600 12.398 1.00 0.00 H ATOM 847 N LEU A 87 4.217 -26.551 11.997 1.00 20.65 N ATOM 848 CA LEU A 87 3.622 -27.309 10.905 1.00 23.74 C ATOM 849 C LEU A 87 2.132 -27.500 11.149 1.00 30.79 C ATOM 850 O LEU A 87 1.712 -27.826 12.265 1.00 38.32 O ATOM 851 CB LEU A 87 4.296 -28.672 10.746 1.00 32.44 C ATOM 852 CG LEU A 87 5.567 -28.724 9.896 1.00 28.05 C ATOM 853 CD1 LEU A 87 6.221 -30.087 10.028 1.00 35.20 C ATOM 854 CD2 LEU A 87 5.269 -28.409 8.433 1.00 31.14 C ATOM 855 H LEU A 87 4.636 -27.063 12.799 1.00 0.00 H ATOM 856 N ASP A 88 1.339 -27.270 10.108 1.00 34.11 N ATOM 857 CA ASP A 88 -0.075 -27.627 10.065 1.00 32.91 C ATOM 858 C ASP A 88 -0.217 -28.526 8.842 1.00 34.70 C ATOM 859 O ASP A 88 -0.377 -28.045 7.717 1.00 30.72 O ATOM 860 CB ASP A 88 -0.974 -26.399 9.982 1.00 32.35 C ATOM 861 CG ASP A 88 -2.445 -26.761 9.892 1.00 49.13 C ATOM 862 OD1 ASP A 88 -2.800 -27.897 10.273 1.00 43.38 O ATOM 863 OD2 ASP A 88 -3.246 -25.913 9.446 1.00 43.81 O ATOM 864 H ASP A 88 1.751 -26.807 9.273 1.00 0.00 H ATOM 865 N GLY A 89 -0.121 -29.834 9.059 1.00 36.12 N ATOM 866 CA GLY A 89 -0.074 -30.767 7.953 1.00 34.56 C ATOM 867 C GLY A 89 1.166 -30.544 7.114 1.00 34.10 C ATOM 868 O GLY A 89 2.286 -30.778 7.577 1.00 30.27 O ATOM 869 H GLY A 89 -0.079 -30.191 10.035 1.00 0.00 H ATOM 870 N ASP A 90 0.979 -30.093 5.877 1.00 36.55 N ATOM 871 CA ASP A 90 2.087 -29.783 4.986 1.00 37.14 C ATOM 872 C ASP A 90 2.388 -28.293 4.923 1.00 32.84 C ATOM 873 O ASP A 90 3.236 -27.876 4.126 1.00 27.06 O ATOM 874 CB ASP A 90 1.794 -30.307 3.581 1.00 41.02 C ATOM 875 CG ASP A 90 1.669 -31.813 3.538 1.00 50.13 C ATOM 876 OD1 ASP A 90 2.327 -32.486 4.361 1.00 54.41 O ATOM 877 OD2 ASP A 90 0.916 -32.324 2.683 1.00 56.78 O ATOM 878 H ASP A 90 0.007 -29.957 5.534 1.00 0.00 H ATOM 879 N LYS A 91 1.729 -27.485 5.750 1.00 25.34 N ATOM 880 CA LYS A 91 1.860 -26.039 5.696 1.00 26.08 C ATOM 881 C LYS A 91 2.707 -25.522 6.850 1.00 25.52 C ATOM 882 O LYS A 91 2.771 -26.136 7.918 1.00 28.45 O ATOM 883 CB LYS A 91 0.492 -25.359 5.729 1.00 30.83 C ATOM 884 CG LYS A 91 -0.351 -25.676 4.530 1.00 40.51 C ATOM 885 CD LYS A 91 -1.594 -24.870 4.535 1.00 45.88 C ATOM 886 CE LYS A 91 -2.384 -25.026 3.162 1.00 64.29 C ATOM 887 NZ LYS A 91 -3.119 -26.321 2.782 1.00 75.38 N ATOM 888 HZ1 LYS A 91 -2.439 -27.107 2.747 1.00 0.00 H ATOM 889 HZ2 LYS A 91 -3.850 -26.525 3.493 1.00 0.00 H ATOM 890 HZ3 LYS A 91 -3.564 -26.205 1.849 1.00 0.00 H ATOM 891 H LYS A 91 1.097 -27.904 6.461 1.00 0.00 H ATOM 892 N LEU A 92 3.386 -24.401 6.617 1.00 26.57 N ATOM 893 CA LEU A 92 4.134 -23.717 7.666 1.00 18.17 C ATOM 894 C LEU A 92 3.368 -22.475 8.104 1.00 19.86 C ATOM 895 O LEU A 92 3.115 -21.582 7.293 1.00 19.88 O ATOM 896 CB LEU A 92 5.533 -23.347 7.180 1.00 17.38 C ATOM 897 CG LEU A 92 6.568 -24.476 7.180 1.00 25.66 C ATOM 898 CD1 LEU A 92 7.874 -23.980 6.575 1.00 26.11 C ATOM 899 CD2 LEU A 92 6.811 -25.029 8.575 1.00 25.76 C ATOM 900 H LEU A 92 3.383 -24.000 5.657 1.00 0.00 H ATOM 901 N VAL A 93 3.014 -22.409 9.383 1.00 22.70 N ATOM 902 CA VAL A 93 2.225 -21.310 9.928 1.00 18.23 C ATOM 903 C VAL A 93 3.129 -20.483 10.831 1.00 20.85 C ATOM 904 O VAL A 93 3.695 -20.999 11.803 1.00 21.26 O ATOM 905 CB VAL A 93 0.993 -21.822 10.687 1.00 19.13 C ATOM 906 CG1 VAL A 93 0.144 -20.658 11.179 1.00 22.22 C ATOM 907 CG2 VAL A 93 0.175 -22.737 9.791 1.00 25.35 C ATOM 908 H VAL A 93 3.312 -23.173 10.022 1.00 0.00 H ATOM 909 N HIS A 94 3.234 -19.193 10.523 1.00 19.44 N ATOM 910 CA HIS A 94 4.133 -18.262 11.194 1.00 19.61 C ATOM 911 C HIS A 94 3.290 -17.196 11.879 1.00 24.35 C ATOM 912 O HIS A 94 2.557 -16.460 11.211 1.00 22.26 O ATOM 913 CB HIS A 94 5.087 -17.637 10.174 1.00 23.00 C ATOM 914 CG HIS A 94 6.230 -16.878 10.772 1.00 25.44 C ATOM 915 ND1 HIS A 94 7.443 -16.748 10.129 1.00 28.92 N ATOM 916 CD2 HIS A 94 6.347 -16.195 11.936 1.00 23.78 C ATOM 917 CE1 HIS A 94 8.259 -16.023 10.872 1.00 23.29 C ATOM 918 NE2 HIS A 94 7.620 -15.676 11.974 1.00 25.51 N ATOM 919 H HIS A 94 2.637 -18.825 9.755 1.00 0.00 H ATOM 920 N ILE A 95 3.393 -17.116 13.203 1.00 15.93 N ATOM 921 CA ILE A 95 2.642 -16.164 14.011 1.00 21.24 C ATOM 922 C ILE A 95 3.618 -15.130 14.550 1.00 23.40 C ATOM 923 O ILE A 95 4.679 -15.490 15.081 1.00 21.06 O ATOM 924 CB ILE A 95 1.917 -16.859 15.177 1.00 23.48 C ATOM 925 CG1 ILE A 95 1.049 -18.020 14.680 1.00 23.28 C ATOM 926 CG2 ILE A 95 1.061 -15.851 15.938 1.00 26.82 C ATOM 927 CD1 ILE A 95 0.605 -18.950 15.801 1.00 21.65 C ATOM 928 H ILE A 95 4.044 -17.767 13.687 1.00 0.00 H ATOM 929 N GLN A 96 3.266 -13.851 14.403 1.00 20.03 N ATOM 930 CA GLN A 96 4.045 -12.742 14.943 1.00 20.73 C ATOM 931 C GLN A 96 3.171 -11.918 15.881 1.00 20.90 C ATOM 932 O GLN A 96 2.088 -11.467 15.489 1.00 26.48 O ATOM 933 CB GLN A 96 4.589 -11.852 13.821 1.00 16.84 C ATOM 934 CG GLN A 96 5.579 -12.542 12.905 1.00 20.43 C ATOM 935 CD GLN A 96 6.038 -11.641 11.776 1.00 21.61 C ATOM 936 OE1 GLN A 96 5.363 -10.675 11.427 1.00 19.92 O ATOM 937 NE2 GLN A 96 7.190 -11.960 11.192 1.00 23.86 N ATOM 938 HE22 GLN A 96 7.728 -12.787 11.521 1.00 0.00 H ATOM 939 HE21 GLN A 96 7.552 -11.382 10.407 1.00 0.00 H ATOM 940 H GLN A 96 2.395 -13.635 13.878 1.00 0.00 H ATOM 941 N LYS A 97 3.646 -11.714 17.111 1.00 25.22 N ATOM 942 CA LYS A 97 2.960 -10.899 18.109 1.00 22.81 C ATOM 943 C LYS A 97 3.849 -9.729 18.503 1.00 26.72 C ATOM 944 O LYS A 97 5.036 -9.917 18.788 1.00 24.88 O ATOM 945 CB LYS A 97 2.617 -11.711 19.361 1.00 24.45 C ATOM 946 CG LYS A 97 1.720 -12.913 19.133 1.00 33.75 C ATOM 947 CD LYS A 97 1.374 -13.561 20.465 1.00 50.86 C ATOM 948 CE LYS A 97 0.129 -14.425 20.399 1.00 62.06 C ATOM 949 NZ LYS A 97 0.508 -15.850 20.196 1.00 69.60 N ATOM 950 HZ1 LYS A 97 1.037 -15.943 19.306 1.00 0.00 H ATOM 951 HZ2 LYS A 97 1.102 -16.166 20.989 1.00 0.00 H ATOM 952 HZ3 LYS A 97 -0.352 -16.433 20.152 1.00 0.00 H ATOM 953 H LYS A 97 4.550 -12.158 17.372 1.00 0.00 H ATOM 954 N TRP A 98 3.280 -8.525 18.522 1.00 25.84 N ATOM 955 CA TRP A 98 4.029 -7.346 18.937 1.00 27.86 C ATOM 956 C TRP A 98 3.051 -6.242 19.313 1.00 30.34 C ATOM 957 O TRP A 98 2.085 -5.995 18.589 1.00 27.56 O ATOM 958 CB TRP A 98 4.966 -6.861 17.825 1.00 25.66 C ATOM 959 CG TRP A 98 4.237 -6.091 16.780 1.00 26.76 C ATOM 960 CD1 TRP A 98 4.248 -4.740 16.594 1.00 36.91 C ATOM 961 CD2 TRP A 98 3.357 -6.626 15.788 1.00 24.96 C ATOM 962 NE1 TRP A 98 3.434 -4.402 15.539 1.00 30.42 N ATOM 963 CE2 TRP A 98 2.874 -5.543 15.029 1.00 27.45 C ATOM 964 CE3 TRP A 98 2.934 -7.918 15.466 1.00 26.41 C ATOM 965 CZ2 TRP A 98 1.993 -5.713 13.965 1.00 29.50 C ATOM 966 CZ3 TRP A 98 2.058 -8.085 14.412 1.00 29.21 C ATOM 967 CH2 TRP A 98 1.596 -6.990 13.676 1.00 26.69 C ATOM 968 HE1 TRP A 98 3.270 -3.438 15.186 1.00 0.00 H ATOM 969 H TRP A 98 2.285 -8.425 18.236 1.00 0.00 H ATOM 970 N ASP A 99 3.320 -5.571 20.434 1.00 31.46 N ATOM 971 CA ASP A 99 2.524 -4.420 20.866 1.00 35.65 C ATOM 972 C ASP A 99 1.044 -4.776 20.980 1.00 29.78 C ATOM 973 O ASP A 99 0.168 -4.004 20.584 1.00 32.55 O ATOM 974 CB ASP A 99 2.717 -3.231 19.923 1.00 37.63 C ATOM 975 CG ASP A 99 4.132 -2.692 19.947 1.00 41.51 C ATOM 976 OD1 ASP A 99 4.860 -2.976 20.922 1.00 43.15 O ATOM 977 OD2 ASP A 99 4.514 -1.980 18.994 1.00 47.19 O ATOM 978 H ASP A 99 4.122 -5.876 21.021 1.00 0.00 H ATOM 979 N GLY A 100 0.760 -5.953 21.532 1.00 28.67 N ATOM 980 CA GLY A 100 -0.610 -6.405 21.668 1.00 27.49 C ATOM 981 C GLY A 100 -1.299 -6.756 20.370 1.00 36.41 C ATOM 982 O GLY A 100 -2.497 -7.060 20.384 1.00 32.72 O ATOM 983 H GLY A 100 1.534 -6.559 21.872 1.00 0.00 H ATOM 984 N LYS A 101 -0.575 -6.758 19.256 1.00 36.48 N ATOM 985 CA LYS A 101 -1.120 -7.095 17.952 1.00 31.60 C ATOM 986 C LYS A 101 -0.601 -8.459 17.522 1.00 29.83 C ATOM 987 O LYS A 101 0.414 -8.955 18.025 1.00 27.17 O ATOM 988 CB LYS A 101 -0.735 -6.065 16.881 1.00 27.27 C ATOM 989 CG LYS A 101 -1.157 -4.631 17.142 1.00 35.40 C ATOM 990 CD LYS A 101 -0.935 -3.797 15.886 1.00 42.88 C ATOM 991 CE LYS A 101 -0.133 -2.536 16.137 1.00 48.02 C ATOM 992 NZ LYS A 101 -0.089 -1.697 14.903 1.00 49.18 N ATOM 993 HZ1 LYS A 101 0.357 -2.237 14.134 1.00 0.00 H ATOM 994 HZ2 LYS A 101 -1.057 -1.436 14.628 1.00 0.00 H ATOM 995 HZ3 LYS A 101 0.464 -0.836 15.090 1.00 0.00 H ATOM 996 H LYS A 101 0.432 -6.506 19.321 1.00 0.00 H ATOM 997 N GLU A 102 -1.301 -9.045 16.556 1.00 27.92 N ATOM 998 CA GLU A 102 -0.997 -10.381 16.075 1.00 27.19 C ATOM 999 C GLU A 102 -1.250 -10.445 14.580 1.00 31.02 C ATOM 1000 O GLU A 102 -2.267 -9.946 14.091 1.00 34.78 O ATOM 1001 CB GLU A 102 -1.845 -11.437 16.789 1.00 37.60 C ATOM 1002 CG GLU A 102 -1.612 -12.852 16.295 1.00 50.00 C ATOM 1003 CD GLU A 102 -2.379 -13.880 17.102 1.00 62.72 C ATOM 1004 OE1 GLU A 102 -2.798 -13.556 18.233 1.00 64.14 O ATOM 1005 OE2 GLU A 102 -2.561 -15.011 16.605 1.00 62.00 O ATOM 1006 H GLU A 102 -2.096 -8.528 16.129 1.00 0.00 H ATOM 1007 N THR A 103 -0.320 -11.065 13.862 1.00 26.81 N ATOM 1008 CA THR A 103 -0.492 -11.342 12.447 1.00 22.54 C ATOM 1009 C THR A 103 -0.006 -12.758 12.193 1.00 23.83 C ATOM 1010 O THR A 103 0.748 -13.323 12.993 1.00 24.22 O ATOM 1011 CB THR A 103 0.269 -10.338 11.571 1.00 23.66 C ATOM 1012 OG1 THR A 103 -0.102 -10.514 10.199 1.00 24.00 O ATOM 1013 CG2 THR A 103 1.779 -10.526 11.714 1.00 20.82 C ATOM 1014 HG1 THR A 103 -1.076 -10.364 10.100 1.00 0.00 H ATOM 1015 H THR A 103 0.561 -11.362 14.329 1.00 0.00 H ATOM 1016 N ASN A 104 -0.456 -13.351 11.090 1.00 22.93 N ATOM 1017 CA ASN A 104 0.055 -14.681 10.781 1.00 23.15 C ATOM 1018 C ASN A 104 0.144 -14.849 9.276 1.00 23.63 C ATOM 1019 O ASN A 104 -0.605 -14.222 8.529 1.00 25.02 O ATOM 1020 CB ASN A 104 -0.820 -15.784 11.390 1.00 24.38 C ATOM 1021 CG ASN A 104 -2.061 -16.063 10.571 1.00 32.22 C ATOM 1022 OD1 ASN A 104 -2.035 -16.865 9.634 1.00 31.44 O ATOM 1023 ND2 ASN A 104 -3.157 -15.400 10.917 1.00 32.56 N ATOM 1024 HD22 ASN A 104 -3.131 -14.733 11.715 1.00 0.00 H ATOM 1025 HD21 ASN A 104 -4.042 -15.547 10.390 1.00 0.00 H ATOM 1026 H ASN A 104 -1.148 -12.882 10.470 1.00 0.00 H ATOM 1027 N PHE A 105 1.062 -15.704 8.832 1.00 20.91 N ATOM 1028 CA PHE A 105 1.112 -16.047 7.420 1.00 25.72 C ATOM 1029 C PHE A 105 1.419 -17.524 7.250 1.00 19.57 C ATOM 1030 O PHE A 105 2.074 -18.150 8.088 1.00 22.88 O ATOM 1031 CB PHE A 105 2.123 -15.202 6.635 1.00 24.66 C ATOM 1032 CG PHE A 105 3.416 -14.965 7.337 1.00 22.40 C ATOM 1033 CD1 PHE A 105 4.491 -15.807 7.133 1.00 29.89 C ATOM 1034 CD2 PHE A 105 3.572 -13.868 8.165 1.00 24.14 C ATOM 1035 CE1 PHE A 105 5.696 -15.573 7.760 1.00 29.69 C ATOM 1036 CE2 PHE A 105 4.771 -13.629 8.801 1.00 28.57 C ATOM 1037 CZ PHE A 105 5.834 -14.481 8.599 1.00 26.73 C ATOM 1038 H PHE A 105 1.743 -16.127 9.495 1.00 0.00 H ATOM 1039 N VAL A 106 0.894 -18.076 6.161 1.00 19.16 N ATOM 1040 CA VAL A 106 0.957 -19.499 5.866 1.00 18.83 C ATOM 1041 C VAL A 106 1.790 -19.684 4.605 1.00 18.12 C ATOM 1042 O VAL A 106 1.528 -19.039 3.586 1.00 22.82 O ATOM 1043 CB VAL A 106 -0.452 -20.093 5.675 1.00 22.68 C ATOM 1044 CG1 VAL A 106 -0.374 -21.586 5.411 1.00 22.33 C ATOM 1045 CG2 VAL A 106 -1.329 -19.805 6.882 1.00 26.32 C ATOM 1046 H VAL A 106 0.411 -17.455 5.481 1.00 0.00 H ATOM 1047 N ARG A 107 2.782 -20.567 4.679 1.00 20.92 N ATOM 1048 CA ARG A 107 3.572 -20.984 3.531 1.00 22.38 C ATOM 1049 C ARG A 107 3.096 -22.356 3.082 1.00 14.43 C ATOM 1050 O ARG A 107 2.970 -23.275 3.901 1.00 18.98 O ATOM 1051 CB ARG A 107 5.064 -21.035 3.863 1.00 19.54 C ATOM 1052 CG ARG A 107 5.691 -19.706 4.220 1.00 21.41 C ATOM 1053 CD ARG A 107 7.118 -19.914 4.699 1.00 25.08 C ATOM 1054 NE ARG A 107 7.729 -18.676 5.172 1.00 24.85 N ATOM 1055 CZ ARG A 107 8.340 -17.796 4.385 1.00 25.00 C ATOM 1056 NH1 ARG A 107 8.868 -16.697 4.905 1.00 25.81 N ATOM 1057 NH2 ARG A 107 8.419 -18.007 3.079 1.00 28.58 N ATOM 1058 HE ARG A 107 7.683 -18.469 6.190 1.00 0.00 H ATOM 1059 HH12 ARG A 107 9.346 -16.008 4.290 1.00 0.00 H ATOM 1060 HH11 ARG A 107 8.804 -16.523 5.928 1.00 0.00 H ATOM 1061 HH22 ARG A 107 8.898 -17.315 2.468 1.00 0.00 H ATOM 1062 HH21 ARG A 107 8.002 -18.865 2.665 1.00 0.00 H ATOM 1063 H ARG A 107 3.005 -20.981 5.607 1.00 0.00 H ATOM 1064 N GLU A 108 2.876 -22.493 1.774 1.00 18.06 N ATOM 1065 CA GLU A 108 2.421 -23.733 1.158 1.00 19.66 C ATOM 1066 C GLU A 108 3.226 -24.003 -0.098 1.00 22.27 C ATOM 1067 O GLU A 108 3.627 -23.075 -0.800 1.00 26.51 O ATOM 1068 CB GLU A 108 0.978 -23.643 0.658 1.00 22.89 C ATOM 1069 CG GLU A 108 0.001 -23.091 1.634 1.00 36.71 C ATOM 1070 CD GLU A 108 -1.330 -22.862 0.999 1.00 46.48 C ATOM 1071 OE1 GLU A 108 -1.734 -21.686 0.929 1.00 41.92 O ATOM 1072 OE2 GLU A 108 -1.962 -23.878 0.609 1.00 53.20 O ATOM 1073 H GLU A 108 3.038 -21.670 1.160 1.00 0.00 H ATOM 1074 N ILE A 109 3.416 -25.275 -0.413 1.00 21.35 N ATOM 1075 CA ILE A 109 3.953 -25.668 -1.709 1.00 25.32 C ATOM 1076 C ILE A 109 2.781 -26.163 -2.549 1.00 28.92 C ATOM 1077 O ILE A 109 2.128 -27.155 -2.203 1.00 31.95 O ATOM 1078 CB ILE A 109 5.058 -26.726 -1.581 1.00 30.48 C ATOM 1079 CG1 ILE A 109 6.180 -26.222 -0.665 1.00 23.74 C ATOM 1080 CG2 ILE A 109 5.624 -27.051 -2.959 1.00 28.96 C ATOM 1081 CD1 ILE A 109 6.782 -24.892 -1.074 1.00 24.62 C ATOM 1082 H ILE A 109 3.176 -26.011 0.281 1.00 0.00 H ATOM 1083 N LYS A 110 2.502 -25.452 -3.639 1.00 34.28 N ATOM 1084 CA LYS A 110 1.413 -25.769 -4.555 1.00 41.84 C ATOM 1085 C LYS A 110 1.974 -25.786 -5.968 1.00 40.69 C ATOM 1086 O LYS A 110 2.533 -24.783 -6.427 1.00 37.20 O ATOM 1087 CB LYS A 110 0.277 -24.749 -4.432 1.00 37.02 C ATOM 1088 CG LYS A 110 -0.434 -24.789 -3.087 1.00 40.95 C ATOM 1089 CD LYS A 110 -1.377 -25.985 -2.984 1.00 50.66 C ATOM 1090 CE LYS A 110 -1.517 -26.490 -1.550 1.00 58.59 C ATOM 1091 NZ LYS A 110 -0.840 -27.806 -1.359 1.00 61.44 N ATOM 1092 HZ1 LYS A 110 -1.265 -28.509 -1.997 1.00 0.00 H ATOM 1093 HZ2 LYS A 110 0.173 -27.708 -1.574 1.00 0.00 H ATOM 1094 HZ3 LYS A 110 -0.958 -28.115 -0.373 1.00 0.00 H ATOM 1095 H LYS A 110 3.094 -24.623 -3.849 1.00 0.00 H ATOM 1096 N ASP A 111 1.836 -26.925 -6.645 1.00 48.71 N ATOM 1097 CA ASP A 111 2.368 -27.113 -7.993 1.00 45.65 C ATOM 1098 C ASP A 111 3.808 -26.610 -8.083 1.00 40.73 C ATOM 1099 O ASP A 111 4.186 -25.883 -9.005 1.00 39.92 O ATOM 1100 CB ASP A 111 1.482 -26.419 -9.029 1.00 47.08 C ATOM 1101 CG ASP A 111 0.076 -26.990 -9.076 1.00 64.34 C ATOM 1102 OD1 ASP A 111 -0.120 -28.139 -8.627 1.00 65.02 O ATOM 1103 OD2 ASP A 111 -0.835 -26.285 -9.560 1.00 71.66 O ATOM 1104 H ASP A 111 1.328 -27.713 -6.195 1.00 0.00 H ATOM 1105 N GLY A 112 4.622 -27.015 -7.107 1.00 36.55 N ATOM 1106 CA GLY A 112 6.037 -26.703 -7.101 1.00 37.76 C ATOM 1107 C GLY A 112 6.400 -25.284 -6.724 1.00 37.76 C ATOM 1108 O GLY A 112 7.594 -24.990 -6.586 1.00 35.35 O ATOM 1109 H GLY A 112 4.228 -27.574 -6.324 1.00 0.00 H ATOM 1110 N LYS A 113 5.429 -24.392 -6.564 1.00 28.77 N ATOM 1111 CA LYS A 113 5.695 -23.014 -6.182 1.00 28.35 C ATOM 1112 C LYS A 113 5.331 -22.802 -4.717 1.00 32.43 C ATOM 1113 O LYS A 113 4.510 -23.522 -4.150 1.00 23.05 O ATOM 1114 CB LYS A 113 4.908 -22.055 -7.074 1.00 34.41 C ATOM 1115 CG LYS A 113 5.331 -22.137 -8.527 1.00 49.52 C ATOM 1116 CD LYS A 113 4.527 -21.204 -9.413 1.00 63.18 C ATOM 1117 CE LYS A 113 5.027 -21.254 -10.847 1.00 76.60 C ATOM 1118 NZ LYS A 113 4.411 -20.211 -11.712 1.00 85.54 N ATOM 1119 HZ1 LYS A 113 3.380 -20.343 -11.731 1.00 0.00 H ATOM 1120 HZ2 LYS A 113 4.635 -19.270 -11.331 1.00 0.00 H ATOM 1121 HZ3 LYS A 113 4.790 -20.294 -12.677 1.00 0.00 H ATOM 1122 H LYS A 113 4.444 -24.689 -6.717 1.00 0.00 H ATOM 1123 N MET A 114 5.959 -21.808 -4.100 1.00 21.97 N ATOM 1124 CA MET A 114 5.650 -21.451 -2.721 1.00 16.73 C ATOM 1125 C MET A 114 4.643 -20.307 -2.699 1.00 25.08 C ATOM 1126 O MET A 114 4.877 -19.260 -3.305 1.00 18.75 O ATOM 1127 CB MET A 114 6.915 -21.078 -1.950 1.00 20.48 C ATOM 1128 CG MET A 114 6.635 -20.687 -0.510 1.00 22.93 C ATOM 1129 SD MET A 114 8.106 -20.585 0.518 1.00 20.44 S ATOM 1130 CE MET A 114 9.042 -19.316 -0.329 1.00 17.22 C ATOM 1131 H MET A 114 6.688 -21.272 -4.612 1.00 0.00 H ATOM 1132 N VAL A 115 3.511 -20.524 -2.038 1.00 21.52 N ATOM 1133 CA VAL A 115 2.468 -19.517 -1.884 1.00 16.44 C ATOM 1134 C VAL A 115 2.404 -19.118 -0.417 1.00 14.32 C ATOM 1135 O VAL A 115 2.272 -19.979 0.462 1.00 18.57 O ATOM 1136 CB VAL A 115 1.102 -20.034 -2.366 1.00 16.89 C ATOM 1137 CG1 VAL A 115 0.089 -18.898 -2.377 1.00 18.97 C ATOM 1138 CG2 VAL A 115 1.225 -20.665 -3.737 1.00 24.93 C ATOM 1139 H VAL A 115 3.361 -21.459 -1.609 1.00 0.00 H ATOM 1140 N MET A 116 2.492 -17.817 -0.159 1.00 18.23 N ATOM 1141 CA MET A 116 2.418 -17.256 1.184 1.00 20.77 C ATOM 1142 C MET A 116 1.149 -16.425 1.298 1.00 19.50 C ATOM 1143 O MET A 116 0.961 -15.470 0.537 1.00 19.09 O ATOM 1144 CB MET A 116 3.644 -16.394 1.480 1.00 20.02 C ATOM 1145 CG MET A 116 3.589 -15.666 2.813 1.00 27.45 C ATOM 1146 SD MET A 116 4.926 -14.474 2.977 1.00 43.89 S ATOM 1147 CE MET A 116 6.319 -15.579 3.146 1.00 34.47 C ATOM 1148 H MET A 116 2.621 -17.164 -0.958 1.00 0.00 H ATOM 1149 N THR A 117 0.305 -16.760 2.270 1.00 21.07 N ATOM 1150 CA THR A 117 -0.928 -16.027 2.538 1.00 24.65 C ATOM 1151 C THR A 117 -0.818 -15.344 3.893 1.00 21.31 C ATOM 1152 O THR A 117 -0.673 -16.014 4.919 1.00 23.63 O ATOM 1153 CB THR A 117 -2.132 -16.964 2.498 1.00 24.48 C ATOM 1154 OG1 THR A 117 -2.171 -17.622 1.227 1.00 23.90 O ATOM 1155 CG2 THR A 117 -3.430 -16.195 2.715 1.00 28.86 C ATOM 1156 HG1 THR A 117 -1.339 -18.143 1.101 1.00 0.00 H ATOM 1157 H THR A 117 0.534 -17.581 2.866 1.00 0.00 H ATOM 1158 N LEU A 118 -0.909 -14.019 3.895 1.00 19.19 N ATOM 1159 CA LEU A 118 -0.706 -13.212 5.085 1.00 19.99 C ATOM 1160 C LEU A 118 -2.022 -12.594 5.531 1.00 26.69 C ATOM 1161 O LEU A 118 -2.791 -12.088 4.708 1.00 24.38 O ATOM 1162 CB LEU A 118 0.322 -12.120 4.817 1.00 18.29 C ATOM 1163 CG LEU A 118 1.604 -12.708 4.226 1.00 22.32 C ATOM 1164 CD1 LEU A 118 1.630 -12.543 2.711 1.00 25.18 C ATOM 1165 CD2 LEU A 118 2.820 -12.105 4.862 1.00 34.12 C ATOM 1166 H LEU A 118 -1.136 -13.537 3.002 1.00 0.00 H ATOM 1167 N THR A 119 -2.270 -12.632 6.838 1.00 24.49 N ATOM 1168 CA THR A 119 -3.502 -12.126 7.421 1.00 24.22 C ATOM 1169 C THR A 119 -3.181 -11.210 8.589 1.00 26.88 C ATOM 1170 O THR A 119 -2.423 -11.588 9.500 1.00 25.59 O ATOM 1171 CB THR A 119 -4.404 -13.255 7.917 1.00 22.18 C ATOM 1172 OG1 THR A 119 -4.732 -14.129 6.832 1.00 25.77 O ATOM 1173 CG2 THR A 119 -5.692 -12.675 8.512 1.00 27.01 C ATOM 1174 HG1 THR A 119 -3.901 -14.515 6.458 1.00 0.00 H ATOM 1175 H THR A 119 -1.552 -13.041 7.469 1.00 0.00 H ATOM 1176 N PHE A 120 -3.773 -10.013 8.549 1.00 23.10 N ATOM 1177 CA PHE A 120 -3.891 -9.137 9.711 1.00 28.67 C ATOM 1178 C PHE A 120 -5.335 -8.658 9.775 1.00 22.40 C ATOM 1179 O PHE A 120 -5.782 -7.895 8.910 1.00 24.35 O ATOM 1180 CB PHE A 120 -2.928 -7.955 9.633 1.00 26.53 C ATOM 1181 CG PHE A 120 -2.902 -7.122 10.882 1.00 31.92 C ATOM 1182 CD1 PHE A 120 -2.300 -7.600 12.035 1.00 32.69 C ATOM 1183 CD2 PHE A 120 -3.486 -5.868 10.910 1.00 33.15 C ATOM 1184 CE1 PHE A 120 -2.278 -6.842 13.190 1.00 33.75 C ATOM 1185 CE2 PHE A 120 -3.466 -5.105 12.062 1.00 39.81 C ATOM 1186 CZ PHE A 120 -2.860 -5.593 13.203 1.00 33.62 C ATOM 1187 H PHE A 120 -4.170 -9.689 7.644 1.00 0.00 H ATOM 1188 N GLY A 121 -6.058 -9.098 10.792 1.00 30.25 N ATOM 1189 CA GLY A 121 -7.478 -8.802 10.854 1.00 34.20 C ATOM 1190 C GLY A 121 -8.159 -9.421 9.651 1.00 34.45 C ATOM 1191 O GLY A 121 -8.055 -10.629 9.407 1.00 29.11 O ATOM 1192 H GLY A 121 -5.609 -9.656 11.547 1.00 0.00 H ATOM 1193 N ASP A 122 -8.869 -8.599 8.882 1.00 36.82 N ATOM 1194 CA ASP A 122 -9.501 -9.049 7.651 1.00 39.08 C ATOM 1195 C ASP A 122 -8.717 -8.648 6.405 1.00 32.72 C ATOM 1196 O ASP A 122 -9.225 -8.807 5.292 1.00 32.26 O ATOM 1197 CB ASP A 122 -10.943 -8.538 7.569 1.00 45.39 C ATOM 1198 CG ASP A 122 -11.045 -7.035 7.673 1.00 53.92 C ATOM 1199 OD1 ASP A 122 -10.017 -6.348 7.494 1.00 65.83 O ATOM 1200 OD2 ASP A 122 -12.164 -6.541 7.934 1.00 48.92 O ATOM 1201 H ASP A 122 -8.975 -7.605 9.170 1.00 0.00 H ATOM 1202 N VAL A 123 -7.502 -8.127 6.559 1.00 32.71 N ATOM 1203 CA VAL A 123 -6.665 -7.780 5.414 1.00 26.92 C ATOM 1204 C VAL A 123 -5.807 -8.994 5.080 1.00 25.66 C ATOM 1205 O VAL A 123 -5.101 -9.527 5.947 1.00 28.68 O ATOM 1206 CB VAL A 123 -5.799 -6.543 5.698 1.00 33.21 C ATOM 1207 CG1 VAL A 123 -4.925 -6.214 4.491 1.00 28.71 C ATOM 1208 CG2 VAL A 123 -6.674 -5.347 6.044 1.00 34.93 C ATOM 1209 H VAL A 123 -7.139 -7.963 7.520 1.00 0.00 H ATOM 1210 N VAL A 124 -5.880 -9.434 3.825 1.00 21.86 N ATOM 1211 CA VAL A 124 -5.203 -10.636 3.350 1.00 26.11 C ATOM 1212 C VAL A 124 -4.333 -10.264 2.157 1.00 26.65 C ATOM 1213 O VAL A 124 -4.782 -9.542 1.260 1.00 22.98 O ATOM 1214 CB VAL A 124 -6.207 -11.736 2.957 1.00 25.10 C ATOM 1215 CG1 VAL A 124 -5.479 -12.960 2.397 1.00 24.54 C ATOM 1216 CG2 VAL A 124 -7.082 -12.117 4.141 1.00 28.81 C ATOM 1217 H VAL A 124 -6.451 -8.891 3.146 1.00 0.00 H ATOM 1218 N ALA A 125 -3.099 -10.765 2.140 1.00 22.50 N ATOM 1219 CA ALA A 125 -2.218 -10.609 0.992 1.00 20.30 C ATOM 1220 C ALA A 125 -1.716 -11.980 0.568 1.00 16.57 C ATOM 1221 O ALA A 125 -1.633 -12.902 1.381 1.00 21.51 O ATOM 1222 CB ALA A 125 -1.035 -9.683 1.305 1.00 23.42 C ATOM 1223 H ALA A 125 -2.754 -11.284 2.973 1.00 0.00 H ATOM 1224 N VAL A 126 -1.374 -12.114 -0.709 1.00 16.66 N ATOM 1225 CA VAL A 126 -0.912 -13.385 -1.254 1.00 17.45 C ATOM 1226 C VAL A 126 0.325 -13.129 -2.099 1.00 18.92 C ATOM 1227 O VAL A 126 0.321 -12.243 -2.960 1.00 18.69 O ATOM 1228 CB VAL A 126 -2.006 -14.077 -2.090 1.00 22.33 C ATOM 1229 CG1 VAL A 126 -1.511 -15.411 -2.619 1.00 19.66 C ATOM 1230 CG2 VAL A 126 -3.268 -14.267 -1.262 1.00 27.67 C ATOM 1231 H VAL A 126 -1.438 -11.288 -1.338 1.00 0.00 H ATOM 1232 N ARG A 127 1.379 -13.906 -1.855 1.00 19.40 N ATOM 1233 CA ARG A 127 2.635 -13.770 -2.574 1.00 17.81 C ATOM 1234 C ARG A 127 3.064 -15.124 -3.114 1.00 15.85 C ATOM 1235 O ARG A 127 2.956 -16.138 -2.423 1.00 18.15 O ATOM 1236 CB ARG A 127 3.720 -13.186 -1.661 1.00 19.11 C ATOM 1237 CG ARG A 127 3.474 -11.732 -1.317 1.00 21.94 C ATOM 1238 CD ARG A 127 4.249 -11.304 -0.089 1.00 27.11 C ATOM 1239 NE ARG A 127 5.684 -11.169 -0.340 1.00 20.91 N ATOM 1240 CZ ARG A 127 6.246 -10.132 -0.956 1.00 28.01 C ATOM 1241 NH1 ARG A 127 5.499 -9.131 -1.401 1.00 21.64 N ATOM 1242 NH2 ARG A 127 7.561 -10.090 -1.127 1.00 30.49 N ATOM 1243 HE ARG A 127 6.307 -11.936 -0.015 1.00 0.00 H ATOM 1244 HH12 ARG A 127 5.944 -8.323 -1.882 1.00 0.00 H ATOM 1245 HH11 ARG A 127 4.468 -9.153 -1.269 1.00 0.00 H ATOM 1246 HH22 ARG A 127 7.997 -9.278 -1.609 1.00 0.00 H ATOM 1247 HH21 ARG A 127 8.156 -10.869 -0.779 1.00 0.00 H ATOM 1248 H ARG A 127 1.300 -14.639 -1.121 1.00 0.00 H ATOM 1249 N HIS A 128 3.548 -15.133 -4.352 1.00 21.01 N ATOM 1250 CA HIS A 128 4.019 -16.345 -5.005 1.00 18.56 C ATOM 1251 C HIS A 128 5.528 -16.281 -5.199 1.00 16.82 C ATOM 1252 O HIS A 128 6.080 -15.221 -5.502 1.00 21.22 O ATOM 1253 CB HIS A 128 3.339 -16.543 -6.362 1.00 21.74 C ATOM 1254 CG HIS A 128 1.902 -16.944 -6.265 1.00 22.39 C ATOM 1255 ND1 HIS A 128 0.895 -16.049 -5.970 1.00 25.75 N ATOM 1256 CD2 HIS A 128 1.302 -18.147 -6.425 1.00 24.30 C ATOM 1257 CE1 HIS A 128 -0.263 -16.685 -5.953 1.00 22.27 C ATOM 1258 NE2 HIS A 128 -0.043 -17.960 -6.223 1.00 24.44 N ATOM 1259 H HIS A 128 3.592 -14.236 -4.876 1.00 0.00 H ATOM 1260 N TYR A 129 6.183 -17.424 -5.016 1.00 18.77 N ATOM 1261 CA TYR A 129 7.621 -17.566 -5.186 1.00 22.45 C ATOM 1262 C TYR A 129 7.908 -18.821 -5.997 1.00 21.95 C ATOM 1263 O TYR A 129 7.192 -19.823 -5.889 1.00 22.28 O ATOM 1264 CB TYR A 129 8.354 -17.673 -3.842 1.00 18.64 C ATOM 1265 CG TYR A 129 8.086 -16.558 -2.863 1.00 17.50 C ATOM 1266 CD1 TYR A 129 6.898 -16.509 -2.142 1.00 18.78 C ATOM 1267 CD2 TYR A 129 9.037 -15.570 -2.630 1.00 19.82 C ATOM 1268 CE1 TYR A 129 6.656 -15.501 -1.235 1.00 20.40 C ATOM 1269 CE2 TYR A 129 8.805 -14.556 -1.719 1.00 17.44 C ATOM 1270 CZ TYR A 129 7.612 -14.527 -1.024 1.00 19.26 C ATOM 1271 OH TYR A 129 7.362 -13.526 -0.116 1.00 19.14 O ATOM 1272 HH TYR A 129 8.050 -13.548 0.595 1.00 0.00 H ATOM 1273 H TYR A 129 5.637 -18.263 -4.736 1.00 0.00 H ATOM 1274 N GLU A 130 8.982 -18.768 -6.787 1.00 22.87 N ATOM 1275 CA GLU A 130 9.430 -19.899 -7.587 1.00 17.63 C ATOM 1276 C GLU A 130 10.888 -20.205 -7.288 1.00 21.07 C ATOM 1277 O GLU A 130 11.673 -19.311 -6.970 1.00 22.31 O ATOM 1278 CB GLU A 130 9.289 -19.637 -9.095 1.00 25.33 C ATOM 1279 CG GLU A 130 7.863 -19.450 -9.580 1.00 49.00 C ATOM 1280 CD GLU A 130 7.786 -19.170 -11.072 1.00 52.63 C ATOM 1281 OE1 GLU A 130 8.821 -19.300 -11.761 1.00 47.16 O ATOM 1282 OE2 GLU A 130 6.691 -18.809 -11.553 1.00 54.06 O ATOM 1283 H GLU A 130 9.522 -17.881 -6.833 1.00 0.00 H ATOM 1284 N LYS A 131 11.243 -21.482 -7.415 1.00 25.68 N ATOM 1285 CA LYS A 131 12.616 -21.909 -7.182 1.00 25.44 C ATOM 1286 C LYS A 131 13.556 -21.217 -8.159 1.00 33.00 C ATOM 1287 O LYS A 131 13.250 -21.070 -9.345 1.00 33.18 O ATOM 1288 CB LYS A 131 12.744 -23.425 -7.323 1.00 28.52 C ATOM 1289 CG LYS A 131 11.969 -24.216 -6.293 1.00 28.68 C ATOM 1290 CD LYS A 131 12.362 -25.683 -6.324 1.00 29.31 C ATOM 1291 CE LYS A 131 11.437 -26.525 -5.464 1.00 38.21 C ATOM 1292 NZ LYS A 131 11.930 -27.922 -5.297 1.00 42.47 N ATOM 1293 HZ1 LYS A 131 12.004 -28.376 -6.230 1.00 0.00 H ATOM 1294 HZ2 LYS A 131 12.865 -27.906 -4.843 1.00 0.00 H ATOM 1295 HZ3 LYS A 131 11.264 -28.455 -4.702 1.00 0.00 H ATOM 1296 H LYS A 131 10.528 -22.187 -7.685 1.00 0.00 H ATOM 1297 N ALA A 132 14.701 -20.782 -7.649 1.00 37.76 N ATOM 1298 CA ALA A 132 15.720 -20.171 -8.486 1.00 46.91 C ATOM 1299 C ALA A 132 16.816 -21.193 -8.749 1.00 63.56 C ATOM 1300 O ALA A 132 17.187 -21.959 -7.857 1.00 49.77 O ATOM 1301 CB ALA A 132 16.293 -18.932 -7.818 1.00 39.68 C ATOM 1302 OXT ALA A 132 17.340 -21.283 -9.860 1.00 82.74 O ATOM 1303 H ALA A 132 14.873 -20.880 -6.628 1.00 0.00 H TER 1304 ALA A 132 HETATM 1305 O HOH 1 -3.374 -16.819 16.883 1.00 42.38 O HETATM 1306 O HOH 2 22.124 -23.110 11.414 1.00 40.54 O HETATM 1307 O HOH 3 -2.485 -15.007 -8.304 1.00 29.00 O HETATM 1308 O HOH 4 14.494 1.116 12.518 1.00 38.64 O HETATM 1309 O HOH 5 5.366 -29.854 3.254 1.00 37.42 O HETATM 1310 O HOH 6 -0.393 -19.756 1.361 1.00 24.60 O HETATM 1311 O HOH 7 -4.157 -14.760 19.818 1.00 37.95 O HETATM 1312 O HOH 8 12.573 -27.852 14.378 1.00 29.66 O HETATM 1313 O HOH 9 15.844 -23.544 19.748 1.00 39.66 O HETATM 1314 O HOH 10 0.496 -13.671 -5.552 1.00 26.05 O HETATM 1315 O HOH 11 15.444 -3.689 -1.586 1.00 38.50 O HETATM 1316 O HOH 12 11.219 -14.011 4.357 1.00 27.38 O HETATM 1317 O HOH 13 19.812 -6.800 8.381 1.00 36.79 O HETATM 1318 O HOH 14 17.005 -18.951 -10.813 1.00 47.99 O HETATM 1319 O HOH 15 6.965 -8.286 20.926 1.00 29.49 O HETATM 1320 O HOH 16 10.151 -28.761 17.202 1.00 37.17 O HETATM 1321 O HOH 17 14.278 -0.416 9.495 1.00 37.62 O HETATM 1322 O HOH 18 3.502 -5.123 -2.989 1.00 29.34 O HETATM 1323 O HOH 19 21.176 -21.218 -3.274 1.00 21.57 O HETATM 1324 O HOH 20 -2.799 -14.964 14.036 1.00 43.08 O HETATM 1325 O HOH 21 12.588 -21.406 18.063 1.00 23.32 O HETATM 1326 O HOH 22 15.633 -28.930 11.339 1.00 36.05 O HETATM 1327 O HOH 23 9.533 -16.581 24.429 1.00 40.38 O HETATM 1328 O HOH 24 0.165 -9.685 20.500 1.00 35.73 O HETATM 1329 O HOH 25 14.805 -11.215 11.359 1.00 23.91 O HETATM 1330 O HOH 26 7.315 -18.878 7.732 1.00 30.34 O HETATM 1331 O HOH 27 8.982 -15.679 1.743 1.00 27.86 O HETATM 1332 O HOH 28 23.087 -13.734 8.835 1.00 34.52 O HETATM 1333 O HOH 29 4.483 -25.808 19.909 1.00 25.60 O HETATM 1334 O HOH 30 2.515 -27.184 1.716 1.00 23.69 O HETATM 1335 O HOH 31 6.378 -1.355 10.891 1.00 33.06 O HETATM 1336 O HOH 32 4.652 -19.434 7.327 1.00 25.30 O HETATM 1337 O HOH 33 12.426 -11.898 10.144 1.00 22.17 O HETATM 1338 O HOH 34 18.360 -20.889 4.831 1.00 15.58 O HETATM 1339 O HOH 35 10.221 -20.407 23.531 1.00 23.94 O HETATM 1340 O HOH 36 17.204 -1.408 11.226 1.00 43.88 O HETATM 1341 O HOH 37 -1.159 -29.780 4.293 1.00 39.48 O HETATM 1342 O HOH 38 -3.580 -7.978 22.661 1.00 40.02 O HETATM 1343 O HOH 39 4.968 3.083 -3.940 1.00 43.91 O HETATM 1344 O HOH 40 9.654 -14.247 26.811 1.00 42.43 O HETATM 1345 O HOH 41 15.062 -19.872 17.666 1.00 35.40 O HETATM 1346 O HOH 42 1.071 -6.371 -3.405 1.00 17.86 O HETATM 1347 O HOH 43 9.150 -21.590 15.909 1.00 19.75 O HETATM 1348 O HOH 44 21.778 -14.840 6.009 1.00 17.59 O HETATM 1349 O HOH 45 9.235 -28.171 -3.459 1.00 37.29 O HETATM 1350 O HOH 46 -2.723 -15.980 6.735 1.00 25.88 O HETATM 1351 O HOH 47 17.767 -24.688 0.656 1.00 19.33 O HETATM 1352 O HOH 48 9.066 -7.681 -1.445 1.00 28.97 O HETATM 1353 O HOH 49 3.775 -16.662 -9.926 1.00 40.42 O HETATM 1354 O HOH 50 1.323 -16.278 22.777 1.00 40.08 O HETATM 1355 O HOH 51 18.050 -27.852 4.039 1.00 22.78 O HETATM 1356 O HOH 52 2.029 -29.025 14.711 1.00 31.32 O HETATM 1357 O HOH 53 2.853 -21.539 14.715 1.00 24.59 O HETATM 1358 O HOH 54 20.876 -2.672 4.484 1.00 22.80 O HETATM 1359 O HOH 55 7.791 -33.697 10.590 1.00 51.96 O HETATM 1360 O HOH 56 18.994 -23.475 -1.370 1.00 22.72 O HETATM 1361 O HOH 57 17.029 -10.734 -4.506 1.00 35.91 O HETATM 1362 O HOH 58 6.285 -14.281 25.159 1.00 45.13 O HETATM 1363 O HOH 59 16.964 -23.861 -4.821 1.00 26.96 O HETATM 1364 O HOH 60 8.470 -1.130 13.216 1.00 42.63 O HETATM 1365 O HOH 61 2.814 -2.005 14.288 1.00 38.26 O HETATM 1366 O HOH 62 9.401 -13.395 8.827 1.00 26.65 O HETATM 1367 O HOH 63 20.416 -13.083 5.442 1.00 23.18 O HETATM 1368 O HOH 64 -2.725 -3.477 -1.538 1.00 27.73 O HETATM 1369 O HOH 65 -3.717 -19.046 10.033 1.00 39.62 O HETATM 1370 O HOH 66 -0.153 -26.431 13.794 1.00 30.79 O HETATM 1371 O HOH 67 13.566 -19.554 21.585 1.00 31.40 O HETATM 1372 O HOH 68 -8.807 -5.200 9.742 1.00 39.46 O HETATM 1373 O HOH 69 8.989 -23.241 -8.284 1.00 23.34 O HETATM 1374 O HOH 70 14.599 -14.165 6.775 1.00 13.67 O HETATM 1375 O HOH 71 11.083 -9.894 8.293 1.00 19.24 O HETATM 1376 O HOH 72 24.114 -17.340 7.371 1.00 22.10 O HETATM 1377 O HOH 73 15.066 -14.236 15.078 1.00 26.45 O HETATM 1378 O HOH 74 14.590 -15.969 20.929 1.00 36.52 O HETATM 1379 O HOH 75 4.486 -9.687 8.906 1.00 30.24 O HETATM 1380 O HOH 76 20.924 -21.915 12.908 1.00 43.00 O HETATM 1381 O HOH 77 2.339 -8.264 22.089 1.00 31.46 O HETATM 1382 O HOH 78 10.729 4.554 -0.104 1.00 27.15 O HETATM 1383 O HOH 79 25.057 -23.707 9.471 1.00 21.81 O HETATM 1384 O HOH 80 24.297 -9.173 0.758 1.00 32.19 O HETATM 1385 O HOH 81 23.945 -18.791 10.219 1.00 40.67 O HETATM 1386 O HOH 82 -4.695 -10.783 12.804 1.00 38.27 O HETATM 1387 O HOH 83 8.279 -3.366 17.885 1.00 36.40 O HETATM 1388 O HOH 84 1.157 -22.280 -6.879 1.00 32.65 O HETATM 1389 O HOH 85 2.779 -25.557 17.556 1.00 21.63 O HETATM 1390 O HOH 86 -7.928 -8.126 2.248 1.00 30.02 O HETATM 1391 O HOH 87 14.302 -9.955 18.271 1.00 32.99 O HETATM 1392 O HOH 88 11.635 -22.648 -11.171 1.00 42.68 O HETATM 1393 O HOH 89 7.274 -1.118 19.309 1.00 42.54 O HETATM 1394 O HOH 90 17.552 -10.777 10.686 1.00 17.78 O HETATM 1395 O HOH 91 11.425 -9.285 19.681 1.00 34.75 O HETATM 1396 O HOH 92 16.134 -30.392 4.116 1.00 40.59 O HETATM 1397 O HOH 93 12.223 -10.969 6.061 1.00 19.24 O HETATM 1398 O HOH 94 21.818 -8.730 -0.531 1.00 28.96 O HETATM 1399 O HOH 95 20.114 -17.671 12.829 1.00 39.41 O HETATM 1400 O HOH 96 15.304 -11.765 14.048 1.00 26.15 O HETATM 1401 O HOH 97 9.197 -15.676 7.679 1.00 35.20 O HETATM 1402 O HOH 98 5.578 -27.596 14.435 1.00 26.80 O HETATM 1403 O HOH 99 8.153 -10.892 8.578 1.00 28.07 O HETATM 1404 O HOH 100 -3.923 -18.909 -0.825 1.00 37.08 O HETATM 1405 O HOH 101 21.547 -6.397 5.994 1.00 27.13 O HETATM 1406 O HOH 102 -4.044 -7.841 16.343 1.00 29.92 O HETATM 1407 O HOH 103 -7.310 -5.150 1.919 1.00 37.18 O HETATM 1408 O HOH 104 21.778 -6.255 1.843 1.00 35.14 O HETATM 1409 O HOH 105 0.418 -31.363 11.608 1.00 37.89 O HETATM 1410 O HOH 106 5.836 -5.799 22.100 1.00 34.55 O HETATM 1411 O HOH 107 14.484 -2.515 -6.140 1.00 48.41 O HETATM 1412 O HOH 108 4.197 -0.787 12.611 1.00 39.90 O HETATM 1413 O HOH 109 5.538 7.903 4.590 1.00 35.14 O HETATM 1414 O HOH 110 16.363 -16.429 15.036 1.00 27.82 O HETATM 1415 O HOH 111 11.165 2.453 -1.981 1.00 38.61 O HETATM 1416 O HOH 112 7.459 -4.578 20.590 1.00 39.37 O HETATM 1417 O HOH 113 15.725 -5.517 10.844 1.00 37.27 O HETATM 1418 O HOH 114 10.064 5.776 -2.825 1.00 42.90 O HETATM 1419 O HOH 115 6.201 -6.519 -3.104 1.00 33.13 O HETATM 1420 O HOH 116 4.633 -9.519 21.840 1.00 33.45 O HETATM 1421 O HOH 117 21.546 -25.542 13.887 1.00 40.41 O HETATM 1422 O HOH 118 17.261 -9.466 15.895 1.00 38.50 O HETATM 1423 O HOH 119 12.153 1.961 6.708 1.00 34.81 O HETATM 1424 O HOH 120 11.105 -15.725 23.265 1.00 36.24 O HETATM 1425 O HOH 121 16.099 -15.315 18.701 1.00 39.41 O HETATM 1426 O HOH 122 6.844 -1.830 16.695 1.00 42.55 O HETATM 1427 O HOH 123 -0.631 -4.157 -3.367 1.00 30.55 O HETATM 1428 O HOH 124 -1.661 -5.495 -5.843 1.00 35.04 O HETATM 1429 O HOH 125 6.797 -29.551 17.113 1.00 36.75 O HETATM 1430 O HOH 126 16.754 -17.146 17.561 1.00 38.68 O HETATM 1431 O HOH 127 -7.367 6.063 3.536 1.00 42.59 O HETATM 1432 O HOH 128 14.290 -21.781 -12.755 1.00 50.28 O HETATM 1433 O HOH 129 16.423 -11.238 17.640 1.00 42.67 O HETATM 1434 O HOH 130 0.006 -30.444 14.243 1.00 36.00 O HETATM 1435 O HOH 131 17.909 -8.237 10.495 1.00 42.37 O HETATM 1436 O HOH 132 6.344 -9.764 7.149 1.00 34.09 O HETATM 1437 O HOH 133 -4.491 -17.928 6.026 1.00 38.61 O HETATM 1438 O HOH 134 12.312 -13.858 7.740 1.00 30.60 O HETATM 1439 O HOH 135 12.074 -22.197 25.157 1.00 38.33 O HETATM 1440 O HOH 136 -2.314 -28.561 14.199 1.00 40.02 O HETATM 1441 O HOH 137 -3.203 -14.907 22.038 1.00 35.30 O HETATM 1442 O HOH 138 3.683 -27.864 16.657 1.00 31.08 O HETATM 1443 O HOH 139 -5.543 -7.197 14.434 1.00 41.13 O HETATM 1444 O HOH 140 15.721 -31.360 1.993 1.00 47.52 O HETATM 1445 O HOH 141 22.340 -12.938 11.447 1.00 33.62 O HETATM 1446 O HOH 142 10.800 -18.573 25.561 1.00 34.41 O HETATM 1447 O HOH 143 6.865 -30.414 14.292 1.00 34.74 O HETATM 1448 O HOH 144 -0.603 -32.999 15.570 1.00 45.58 O HETATM 1449 C12 UNN A 145 9.163 -9.252 2.483 1.00 0.09 C HETATM 1450 C05 UNN A 145 10.524 -9.672 1.873 1.00 0.03 C HETATM 1451 C04 UNN A 145 10.388 -11.009 2.687 1.00 0.04 C HETATM 1452 C02 UNN A 145 9.668 -12.147 1.933 1.00 0.04 C HETATM 1453 O01 UNN A 145 9.120 -11.875 0.831 1.00 -0.57 O HETATM 1454 O03 UNN A 145 9.692 -13.284 2.477 1.00 -0.57 O HETATM 1455 C26 UNN A 145 9.466 -10.246 3.681 1.00 0.03 C HETATM 1456 C27 UNN A 145 8.321 -11.001 4.307 1.00 -0.04 C HETATM 1457 C28 UNN A 145 8.500 -12.024 5.234 1.00 -0.06 C HETATM 1458 C29 UNN A 145 7.415 -12.691 5.802 1.00 -0.07 C HETATM 1459 C30 UNN A 145 6.108 -12.352 5.470 1.00 -0.07 C HETATM 1460 C31 UNN A 145 5.910 -11.331 4.556 1.00 -0.07 C HETATM 1461 C32 UNN A 145 6.998 -10.691 4.011 1.00 -0.06 C HETATM 1462 H21 UNN A 145 6.812 -9.891 3.303 1.00 0.06 H HETATM 1463 H20 UNN A 145 4.905 -11.039 4.272 1.00 0.06 H HETATM 1464 H19 UNN A 145 5.267 -12.873 5.914 1.00 0.06 H HETATM 1465 H18 UNN A 145 7.594 -13.488 6.515 1.00 0.06 H HETATM 1466 H17 UNN A 145 9.506 -12.309 5.521 1.00 0.06 H HETATM 1467 H16 UNN A 145 10.021 -9.768 4.501 1.00 0.05 H HETATM 1468 H4 UNN A 145 11.328 -11.383 3.119 1.00 0.05 H HETATM 1469 C06 UNN A 145 11.690 -8.779 2.180 1.00 -0.04 C HETATM 1470 C11 UNN A 145 12.560 -9.051 3.231 1.00 -0.06 C HETATM 1471 C10 UNN A 145 13.654 -8.277 3.566 1.00 -0.07 C HETATM 1472 C09 UNN A 145 13.922 -7.142 2.826 1.00 -0.07 C HETATM 1473 C08 UNN A 145 13.077 -6.830 1.771 1.00 -0.07 C HETATM 1474 C07 UNN A 145 11.980 -7.628 1.447 1.00 -0.06 C HETATM 1475 H6 UNN A 145 11.344 -7.350 0.614 1.00 0.06 H HETATM 1476 H7 UNN A 145 13.275 -5.942 1.182 1.00 0.06 H HETATM 1477 H8 UNN A 145 14.771 -6.511 3.063 1.00 0.06 H HETATM 1478 H3 UNN A 145 14.292 -8.556 4.397 1.00 0.06 H HETATM 1479 H2 UNN A 145 12.366 -9.933 3.830 1.00 0.06 H HETATM 1480 H5 UNN A 145 10.492 -9.822 0.784 1.00 0.05 H HETATM 1481 C13 UNN A 145 9.012 -7.803 2.741 1.00 0.27 C HETATM 1482 O15 UNN A 145 9.664 -7.237 3.825 1.00 -0.21 O HETATM 1483 C16 UNN A 145 9.438 -5.923 4.076 1.00 0.14 C HETATM 1484 C17 UNN A 145 10.253 -4.955 3.535 1.00 -0.03 C HETATM 1485 C18 UNN A 145 10.019 -3.593 3.792 1.00 -0.07 C HETATM 1486 C19 UNN A 145 8.976 -3.211 4.584 1.00 -0.07 C HETATM 1487 C20 UNN A 145 8.111 -4.189 5.161 1.00 -0.03 C HETATM 1488 C21 UNN A 145 7.018 -3.792 5.991 1.00 -0.06 C HETATM 1489 C22 UNN A 145 6.177 -4.713 6.559 1.00 -0.06 C HETATM 1490 C23 UNN A 145 6.400 -6.087 6.308 1.00 -0.06 C HETATM 1491 C24 UNN A 145 7.444 -6.480 5.511 1.00 -0.05 C HETATM 1492 C25 UNN A 145 8.334 -5.550 4.910 1.00 0.02 C HETATM 1493 H15 UNN A 145 7.596 -7.538 5.333 1.00 0.06 H HETATM 1494 H14 UNN A 145 5.744 -6.830 6.747 1.00 0.06 H HETATM 1495 H13 UNN A 145 5.355 -4.394 7.190 1.00 0.06 H HETATM 1496 H12 UNN A 145 6.850 -2.737 6.176 1.00 0.06 H HETATM 1497 H11 UNN A 145 8.803 -2.158 4.776 1.00 0.05 H HETATM 1498 H10 UNN A 145 10.670 -2.843 3.359 1.00 0.06 H HETATM 1499 H9 UNN A 145 11.085 -5.246 2.904 1.00 0.05 H HETATM 1500 O14 UNN A 145 8.671 -6.981 1.896 1.00 -0.36 O HETATM 1501 H1 UNN A 145 8.297 -9.570 1.885 1.00 0.06 H CONECT 1 2 8 9 10 CONECT 8 1 CONECT 9 1 CONECT 10 1 CONECT 1449 1450 1455 1481 1501 CONECT 1450 1449 1451 1469 1480 CONECT 1451 1450 1452 1455 1468 CONECT 1452 1451 1453 1454 CONECT 1453 1452 CONECT 1454 1452 CONECT 1455 1449 1451 1456 1467 CONECT 1456 1455 1457 1461 CONECT 1457 1456 1458 1466 CONECT 1458 1457 1459 1465 CONECT 1459 1458 1460 1464 CONECT 1460 1459 1461 1463 CONECT 1461 1456 1460 1462 CONECT 1462 1461 CONECT 1463 1460 CONECT 1464 1459 CONECT 1465 1458 CONECT 1466 1457 CONECT 1467 1455 CONECT 1468 1451 CONECT 1469 1450 1470 1474 CONECT 1470 1469 1471 1479 CONECT 1471 1470 1472 1478 CONECT 1472 1471 1473 1477 CONECT 1473 1472 1474 1476 CONECT 1474 1469 1473 1475 CONECT 1475 1474 CONECT 1476 1473 CONECT 1477 1472 CONECT 1478 1471 CONECT 1479 1470 CONECT 1480 1450 CONECT 1481 1449 1482 1500 CONECT 1482 1481 1483 CONECT 1483 1482 1484 1492 CONECT 1484 1483 1485 1499 CONECT 1485 1484 1486 1498 CONECT 1486 1485 1487 1497 CONECT 1487 1486 1488 1492 CONECT 1488 1487 1489 1496 CONECT 1489 1488 1490 1495 CONECT 1490 1489 1491 1494 CONECT 1491 1490 1492 1493 CONECT 1492 1483 1487 1491 CONECT 1493 1491 CONECT 1494 1490 CONECT 1495 1489 CONECT 1496 1488 CONECT 1497 1486 CONECT 1498 1485 CONECT 1499 1484 CONECT 1500 1481 CONECT 1501 1449 MASTER 0 0 0 0 0 0 0 0 1500 1 57 11 END
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Structure:
Ligand 2D
Ligand 3D
Protein
Pocket-Ligand
Protein-Ligand
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Related entries of code: 5ura
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
1fdq
RCSB PDB
PDBbind
131aa, >1FDQ_1|Chains... at 100%
1fe3
RCSB PDB
PDBbind
131aa, >1FE3_1|Chain... at 100%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
5ur9
RCSB PDB
PDBbind
8KS
Entry Information
PDB ID
5ura
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Fatty acid-binding protein, brain
Ligand Name
8KS
EC.Number
E.C.-.-.-.-
Resolution
1.85(Å)
Affinity (Kd/Ki/IC50)
Ki=0.4uM
Release Year
2017
Protein/NA Sequence
Check fasta file
Primary Reference
(2017) Biochemistry Vol. 56: pp. 3454-3462
Ligand Properties
Formula
C
2
8
H
2
2
O
4
Molecular Weight
422.472
Exact Mass
422.152
No. of atoms
54
No. of bonds
58
Polar Surface Area
63.6
LOGP Value
6.90 (
Computed with XLOGP3
)
5.64 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 5
No. of Nitrogen and Oxygen Atoms: 4
No. of Rings: 5
Canonical SMILES
O=C([C@@H]1[C@@H](c2ccccc2)[C@H]([C@@H]1c1ccccc1)C(=O)O)Oc1cccc2c1cccc2
InChI String
InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)/t23-,24-,25-,26-/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):
O15540
Entrez Gene ID
NCBI Entrez Gene ID:
2173
ASD
Information of known allosteric effects of PDB entries
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