Browse entries in the PDBbind-CN Database
HEADER 6UYY_COMPLEX COMPND 6UYY_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 20 GLY GLU TYR ILE LYS LEU LYS VAL ILE GLY GLN ASP SER SEQRES 2 A 20 SER GLU ILE HIS PHE LYS VAL SEQRES 1 A 58 MET THR THR HIS LEU LYS LYS LEU LYS GLU SER TYR ALA SEQRES 2 A 58 GLN ARG GLN GLY VAL PRO MET ASN SER LEU ARG PHE LEU SEQRES 3 A 58 PHE GLU GLY GLN ARG ILE ALA ASP ASN HIS THR PRO LYS SEQRES 4 A 58 GLU LEU GLY MET GLU GLU GLU ASP VAL ILE GLU VAL TYR SEQRES 5 A 58 GLN GLU GLN THR GLY GLY HET GLU A 197 181 ATOM 1 N GLY A 19 -3.473 -5.318 18.493 1.00113.75 N ATOM 2 CA GLY A 19 -2.287 -5.190 17.667 1.00109.51 C ATOM 3 C GLY A 19 -1.284 -6.302 17.903 1.00 99.26 C ATOM 4 O GLY A 19 -0.870 -6.553 19.036 1.00 98.24 O ATOM 5 HN3 GLY A 19 -3.200 -5.293 19.496 1.00 0.00 H ATOM 6 HN2 GLY A 19 -3.944 -6.221 18.284 1.00 0.00 H ATOM 7 HN1 GLY A 19 -4.122 -4.532 18.289 1.00 0.00 H ATOM 8 N GLU A 20 -0.887 -6.971 16.821 1.00 85.75 N ATOM 9 CA GLU A 20 0.009 -8.115 16.919 1.00 73.10 C ATOM 10 C GLU A 20 1.049 -8.106 15.805 1.00 43.16 C ATOM 11 O GLU A 20 2.221 -7.821 16.062 1.00 44.20 O ATOM 12 CB GLU A 20 -0.794 -9.418 16.882 1.00 75.74 C ATOM 13 CG GLU A 20 -1.412 -9.800 18.214 1.00 81.71 C ATOM 14 CD GLU A 20 -0.369 -10.145 19.265 1.00 78.88 C ATOM 15 OE1 GLU A 20 -0.760 -10.453 20.413 1.00 70.71 O ATOM 16 OE2 GLU A 20 0.841 -10.108 18.941 1.00 74.50 O ATOM 17 H GLU A 20 -1.225 -6.669 15.885 1.00 0.00 H ATOM 18 N TYR A 21 0.624 -8.429 14.582 1.00 30.60 N ATOM 19 CA TYR A 21 1.479 -8.496 13.401 1.00 29.54 C ATOM 20 C TYR A 21 1.342 -7.240 12.538 1.00 25.18 C ATOM 21 O TYR A 21 0.249 -6.684 12.400 1.00 36.12 O ATOM 22 CB TYR A 21 1.098 -9.693 12.516 1.00 37.16 C ATOM 23 CG TYR A 21 1.858 -10.995 12.679 1.00 59.53 C ATOM 24 CD1 TYR A 21 3.125 -11.166 12.134 1.00 62.57 C ATOM 25 CD2 TYR A 21 1.271 -12.084 13.313 1.00 77.16 C ATOM 26 CE1 TYR A 21 3.806 -12.369 12.257 1.00 63.44 C ATOM 27 CE2 TYR A 21 1.942 -13.288 13.433 1.00 79.33 C ATOM 28 CZ TYR A 21 3.207 -13.426 12.908 1.00 69.21 C ATOM 29 OH TYR A 21 3.863 -14.630 13.038 1.00 67.24 O ATOM 30 HH TYR A 21 4.754 -14.567 12.611 1.00 0.00 H ATOM 31 H TYR A 21 -0.386 -8.648 14.462 1.00 0.00 H ATOM 32 N ILE A 22 2.448 -6.820 11.926 1.00 17.71 N ATOM 33 CA ILE A 22 2.414 -5.820 10.871 1.00 20.59 C ATOM 34 C ILE A 22 3.264 -6.310 9.713 1.00 18.37 C ATOM 35 O ILE A 22 4.198 -7.111 9.875 1.00 19.08 O ATOM 36 CB ILE A 22 2.899 -4.441 11.341 1.00 22.28 C ATOM 37 CG1 ILE A 22 4.315 -4.521 11.889 1.00 17.69 C ATOM 38 CG2 ILE A 22 1.970 -3.885 12.388 1.00 22.17 C ATOM 39 CD1 ILE A 22 5.002 -3.148 12.030 1.00 24.80 C ATOM 40 H ILE A 22 3.365 -7.220 12.212 1.00 0.00 H ATOM 41 N LYS A 23 2.961 -5.778 8.538 1.00 15.80 N ATOM 42 CA LYS A 23 3.706 -6.035 7.322 1.00 15.82 C ATOM 43 C LYS A 23 4.697 -4.900 7.089 1.00 17.33 C ATOM 44 O LYS A 23 4.315 -3.723 7.069 1.00 20.50 O ATOM 45 CB LYS A 23 2.763 -6.168 6.128 1.00 19.54 C ATOM 46 CG LYS A 23 3.521 -6.323 4.820 1.00 20.55 C ATOM 47 CD LYS A 23 2.657 -5.978 3.642 1.00 31.19 C ATOM 48 CE LYS A 23 1.648 -7.028 3.451 1.00 21.97 C ATOM 49 NZ LYS A 23 0.852 -6.742 2.182 1.00 21.37 N ATOM 50 HZ1 LYS A 23 0.381 -5.819 2.270 1.00 0.00 H ATOM 51 HZ2 LYS A 23 1.497 -6.727 1.366 1.00 0.00 H ATOM 52 HZ3 LYS A 23 0.138 -7.486 2.047 1.00 0.00 H ATOM 53 H LYS A 23 2.142 -5.140 8.485 1.00 0.00 H ATOM 54 N LEU A 24 5.948 -5.254 6.923 1.00 14.34 N ATOM 55 CA LEU A 24 7.018 -4.317 6.627 1.00 15.03 C ATOM 56 C LEU A 24 7.499 -4.611 5.209 1.00 16.33 C ATOM 57 O LEU A 24 7.627 -5.772 4.822 1.00 16.69 O ATOM 58 CB LEU A 24 8.151 -4.441 7.634 1.00 15.73 C ATOM 59 CG LEU A 24 7.783 -4.101 9.089 1.00 16.24 C ATOM 60 CD1 LEU A 24 8.923 -4.549 10.014 1.00 14.89 C ATOM 61 CD2 LEU A 24 7.486 -2.609 9.212 1.00 19.70 C ATOM 62 H LEU A 24 6.188 -6.262 7.008 1.00 0.00 H ATOM 63 N LYS A 25 7.706 -3.554 4.434 1.00 12.75 N ATOM 64 CA LYS A 25 8.218 -3.646 3.067 1.00 11.89 C ATOM 65 C LYS A 25 9.716 -3.361 3.068 1.00 13.46 C ATOM 66 O LYS A 25 10.134 -2.258 3.418 1.00 15.37 O ATOM 67 CB LYS A 25 7.506 -2.657 2.151 1.00 13.21 C ATOM 68 CG LYS A 25 6.003 -2.866 2.064 1.00 22.47 C ATOM 69 CD LYS A 25 5.343 -1.737 1.239 1.00 29.45 C ATOM 70 CE LYS A 25 3.855 -1.938 1.056 1.00 56.20 C ATOM 71 NZ LYS A 25 3.335 -1.019 -0.004 1.00 56.18 N ATOM 72 HZ1 LYS A 25 3.514 -0.033 0.275 1.00 0.00 H ATOM 73 HZ2 LYS A 25 3.819 -1.219 -0.903 1.00 0.00 H ATOM 74 HZ3 LYS A 25 2.312 -1.168 -0.119 1.00 0.00 H ATOM 75 H LYS A 25 7.493 -2.611 4.818 1.00 0.00 H ATOM 76 N VAL A 26 10.505 -4.334 2.630 1.00 12.52 N ATOM 77 CA VAL A 26 11.951 -4.172 2.551 1.00 12.77 C ATOM 78 C VAL A 26 12.324 -3.901 1.097 1.00 13.71 C ATOM 79 O VAL A 26 12.050 -4.729 0.214 1.00 14.48 O ATOM 80 CB VAL A 26 12.699 -5.394 3.111 1.00 16.53 C ATOM 81 CG1 VAL A 26 14.201 -5.158 2.976 1.00 18.48 C ATOM 82 CG2 VAL A 26 12.301 -5.672 4.558 1.00 16.35 C ATOM 83 H VAL A 26 10.080 -5.236 2.335 1.00 0.00 H ATOM 84 N ILE A 27 12.919 -2.731 0.864 1.00 11.97 N ATOM 85 CA ILE A 27 13.264 -2.228 -0.460 1.00 13.54 C ATOM 86 C ILE A 27 14.702 -2.614 -0.723 1.00 14.15 C ATOM 87 O ILE A 27 15.616 -2.108 -0.051 1.00 15.79 O ATOM 88 CB ILE A 27 13.126 -0.703 -0.558 1.00 15.95 C ATOM 89 CG1 ILE A 27 11.777 -0.213 -0.073 1.00 19.55 C ATOM 90 CG2 ILE A 27 13.419 -0.240 -2.007 1.00 18.54 C ATOM 91 CD1 ILE A 27 10.611 -0.773 -0.821 1.00 22.91 C ATOM 92 H ILE A 27 13.153 -2.136 1.684 1.00 0.00 H ATOM 93 N GLY A 28 14.910 -3.482 -1.736 1.00 17.76 N ATOM 94 CA GLY A 28 16.237 -3.891 -2.113 1.00 24.05 C ATOM 95 C GLY A 28 16.978 -2.842 -2.921 1.00 17.15 C ATOM 96 O GLY A 28 16.429 -1.858 -3.427 1.00 18.14 O ATOM 97 H GLY A 28 14.093 -3.863 -2.255 1.00 0.00 H ATOM 98 N GLN A 29 18.281 -3.086 -3.057 1.00 23.28 N ATOM 99 CA GLN A 29 19.167 -2.120 -3.690 1.00 24.76 C ATOM 100 C GLN A 29 18.786 -1.862 -5.142 1.00 27.57 C ATOM 101 O GLN A 29 19.069 -0.774 -5.680 1.00 31.21 O ATOM 102 CB GLN A 29 20.609 -2.626 -3.595 1.00 27.96 C ATOM 103 CG GLN A 29 21.034 -3.054 -2.164 1.00 33.50 C ATOM 104 CD GLN A 29 22.533 -3.218 -2.060 1.00 27.17 C ATOM 105 OE1 GLN A 29 23.268 -2.556 -2.784 1.00 27.11 O ATOM 106 NE2 GLN A 29 23.003 -4.072 -1.151 1.00 31.29 N ATOM 107 HE22 GLN A 29 22.344 -4.614 -0.557 1.00 0.00 H ATOM 108 HE21 GLN A 29 24.029 -4.196 -1.036 1.00 0.00 H ATOM 109 H GLN A 29 18.672 -3.983 -2.704 1.00 0.00 H ATOM 110 N ASP A 30 18.183 -2.864 -5.798 1.00 26.54 N ATOM 111 CA ASP A 30 17.711 -2.753 -7.165 1.00 25.50 C ATOM 112 C ASP A 30 16.228 -2.408 -7.260 1.00 28.17 C ATOM 113 O ASP A 30 15.612 -2.654 -8.306 1.00 27.41 O ATOM 114 CB ASP A 30 17.944 -4.061 -7.912 1.00 28.42 C ATOM 115 CG ASP A 30 17.141 -5.212 -7.325 1.00 42.39 C ATOM 116 OD1 ASP A 30 16.575 -5.047 -6.220 1.00 27.94 O ATOM 117 OD2 ASP A 30 17.068 -6.282 -7.968 1.00 36.97 O ATOM 118 H ASP A 30 18.047 -3.767 -5.301 1.00 0.00 H ATOM 119 N SER A 31 15.641 -1.892 -6.184 1.00 20.53 N ATOM 120 CA SER A 31 14.232 -1.517 -6.110 1.00 22.50 C ATOM 121 C SER A 31 13.280 -2.704 -6.089 1.00 20.14 C ATOM 122 O SER A 31 12.059 -2.496 -6.089 1.00 23.27 O ATOM 123 CB SER A 31 13.826 -0.593 -7.265 1.00 23.74 C ATOM 124 OG SER A 31 14.747 0.480 -7.396 1.00 30.91 O ATOM 125 HG SER A 31 14.763 1.004 -6.556 1.00 0.00 H ATOM 126 H SER A 31 16.226 -1.745 -5.337 1.00 0.00 H ATOM 127 N SER A 32 13.782 -3.931 -6.005 1.00 17.07 N ATOM 128 CA SER A 32 12.922 -5.071 -5.702 1.00 18.48 C ATOM 129 C SER A 32 12.463 -4.995 -4.250 1.00 22.02 C ATOM 130 O SER A 32 13.048 -4.284 -3.442 1.00 22.32 O ATOM 131 CB SER A 32 13.669 -6.387 -5.921 1.00 23.08 C ATOM 132 OG SER A 32 14.703 -6.478 -4.963 1.00 31.62 O ATOM 133 HG SER A 32 15.323 -5.714 -5.074 1.00 0.00 H ATOM 134 H SER A 32 14.800 -4.081 -6.157 1.00 0.00 H ATOM 135 N GLU A 33 11.398 -5.719 -3.927 1.00 15.53 N ATOM 136 CA GLU A 33 10.863 -5.672 -2.577 1.00 12.60 C ATOM 137 C GLU A 33 10.592 -7.071 -2.071 1.00 12.37 C ATOM 138 O GLU A 33 10.174 -7.953 -2.839 1.00 15.32 O ATOM 139 CB GLU A 33 9.551 -4.889 -2.497 1.00 19.38 C ATOM 140 CG GLU A 33 9.683 -3.464 -3.011 1.00 22.49 C ATOM 141 CD GLU A 33 8.398 -2.665 -2.901 1.00 32.15 C ATOM 142 OE1 GLU A 33 8.332 -1.594 -3.527 1.00 26.48 O ATOM 143 OE2 GLU A 33 7.455 -3.088 -2.192 1.00 25.10 O ATOM 144 H GLU A 33 10.945 -6.322 -4.643 1.00 0.00 H ATOM 145 N ILE A 34 10.819 -7.267 -0.777 1.00 13.76 N ATOM 146 CA ILE A 34 10.335 -8.446 -0.067 1.00 11.95 C ATOM 147 C ILE A 34 9.599 -7.913 1.145 1.00 12.67 C ATOM 148 O ILE A 34 10.107 -7.017 1.837 1.00 16.16 O ATOM 149 CB ILE A 34 11.447 -9.420 0.365 1.00 12.55 C ATOM 150 CG1 ILE A 34 12.261 -9.878 -0.821 1.00 15.22 C ATOM 151 CG2 ILE A 34 10.842 -10.615 1.103 1.00 17.13 C ATOM 152 CD1 ILE A 34 13.341 -10.912 -0.501 1.00 17.43 C ATOM 153 H ILE A 34 11.362 -6.553 -0.250 1.00 0.00 H ATOM 154 N HIS A 35 8.419 -8.453 1.402 1.00 12.37 N ATOM 155 CA HIS A 35 7.593 -7.988 2.509 1.00 13.07 C ATOM 156 C HIS A 35 7.615 -9.035 3.611 1.00 15.67 C ATOM 157 O HIS A 35 7.688 -10.234 3.342 1.00 16.61 O ATOM 158 CB HIS A 35 6.176 -7.690 2.025 1.00 13.59 C ATOM 159 CG HIS A 35 6.132 -6.688 0.910 1.00 16.14 C ATOM 160 ND1 HIS A 35 4.983 -6.349 0.235 1.00 22.41 N ATOM 161 CD2 HIS A 35 7.125 -5.922 0.373 1.00 19.35 C ATOM 162 CE1 HIS A 35 5.266 -5.455 -0.694 1.00 20.89 C ATOM 163 NE2 HIS A 35 6.556 -5.171 -0.630 1.00 20.05 N ATOM 164 H HIS A 35 8.073 -9.227 0.800 1.00 0.00 H ATOM 165 N PHE A 36 7.598 -8.573 4.859 1.00 11.24 N ATOM 166 CA PHE A 36 7.694 -9.472 6.011 1.00 12.38 C ATOM 167 C PHE A 36 6.545 -9.166 6.961 1.00 19.05 C ATOM 168 O PHE A 36 6.290 -7.999 7.277 1.00 17.75 O ATOM 169 CB PHE A 36 9.034 -9.305 6.774 1.00 13.41 C ATOM 170 CG PHE A 36 10.225 -9.773 5.999 1.00 14.54 C ATOM 171 CD1 PHE A 36 10.881 -8.897 5.182 1.00 12.84 C ATOM 172 CD2 PHE A 36 10.715 -11.079 6.119 1.00 14.82 C ATOM 173 CE1 PHE A 36 11.978 -9.268 4.434 1.00 15.72 C ATOM 174 CE2 PHE A 36 11.820 -11.470 5.364 1.00 12.86 C ATOM 175 CZ PHE A 36 12.450 -10.551 4.517 1.00 15.70 C ATOM 176 H PHE A 36 7.515 -7.549 5.020 1.00 0.00 H ATOM 177 N LYS A 37 5.852 -10.206 7.418 1.00 14.94 N ATOM 178 CA LYS A 37 4.873 -10.070 8.489 1.00 16.48 C ATOM 179 C LYS A 37 5.566 -10.441 9.792 1.00 16.51 C ATOM 180 O LYS A 37 6.130 -11.532 9.906 1.00 16.19 O ATOM 181 CB LYS A 37 3.652 -10.948 8.256 1.00 18.55 C ATOM 182 CG LYS A 37 2.801 -10.483 7.082 1.00 29.37 C ATOM 183 CD LYS A 37 1.323 -10.760 7.307 1.00 56.42 C ATOM 184 CE LYS A 37 0.450 -9.880 6.420 1.00 61.49 C ATOM 185 NZ LYS A 37 0.218 -10.480 5.090 1.00 62.12 N ATOM 186 HZ1 LYS A 37 1.130 -10.619 4.610 1.00 0.00 H ATOM 187 HZ2 LYS A 37 -0.258 -11.398 5.203 1.00 0.00 H ATOM 188 HZ3 LYS A 37 -0.380 -9.845 4.524 1.00 0.00 H ATOM 189 H LYS A 37 6.014 -11.144 6.998 1.00 0.00 H ATOM 190 N VAL A 38 5.587 -9.494 10.724 1.00 16.86 N ATOM 191 CA VAL A 38 6.324 -9.647 11.959 1.00 17.14 C ATOM 192 C VAL A 38 5.499 -9.181 13.138 1.00 16.95 C ATOM 193 O VAL A 38 4.659 -8.279 13.038 1.00 19.21 O ATOM 194 CB VAL A 38 7.646 -8.855 11.926 1.00 25.09 C ATOM 195 CG1 VAL A 38 8.520 -9.289 10.760 1.00 31.19 C ATOM 196 CG2 VAL A 38 7.360 -7.376 11.796 1.00 28.61 C ATOM 197 H VAL A 38 5.056 -8.615 10.560 1.00 0.00 H TER 198 VAL A 38 ATOM 199 N MET A 40 5.084 -7.326 16.732 1.00 18.47 N ATOM 200 CA MET A 40 5.579 -6.027 17.195 1.00 21.35 C ATOM 201 C MET A 40 6.777 -6.168 18.130 1.00 22.26 C ATOM 202 O MET A 40 7.574 -5.230 18.257 1.00 19.64 O ATOM 203 CB MET A 40 4.455 -5.240 17.886 1.00 26.94 C ATOM 204 CG MET A 40 3.358 -4.817 16.906 1.00 25.02 C ATOM 205 SD MET A 40 4.001 -3.714 15.635 1.00 25.63 S ATOM 206 CE MET A 40 4.412 -2.244 16.553 1.00 27.21 C ATOM 207 HN3 MET A 40 4.791 -7.896 17.551 1.00 0.00 H ATOM 208 HN2 MET A 40 5.840 -7.820 16.217 1.00 0.00 H ATOM 209 HN1 MET A 40 4.271 -7.181 16.100 1.00 0.00 H ATOM 210 N THR A 41 6.909 -7.345 18.748 1.00 21.33 N ATOM 211 CA THR A 41 7.976 -7.618 19.703 1.00 18.63 C ATOM 212 C THR A 41 9.076 -8.507 19.145 1.00 20.06 C ATOM 213 O THR A 41 10.012 -8.833 19.875 1.00 30.05 O ATOM 214 CB THR A 41 7.379 -8.259 20.966 1.00 28.65 C ATOM 215 OG1 THR A 41 6.664 -9.445 20.604 1.00 34.21 O ATOM 216 CG2 THR A 41 6.433 -7.290 21.629 1.00 29.33 C ATOM 217 HG1 THR A 41 6.279 -9.858 21.417 1.00 0.00 H ATOM 218 H THR A 41 6.222 -8.098 18.539 1.00 0.00 H ATOM 219 N THR A 42 8.986 -8.908 17.885 1.00 21.96 N ATOM 220 CA THR A 42 10.043 -9.724 17.301 1.00 27.17 C ATOM 221 C THR A 42 11.307 -8.892 17.106 1.00 22.37 C ATOM 222 O THR A 42 11.251 -7.760 16.623 1.00 18.15 O ATOM 223 CB THR A 42 9.584 -10.320 15.973 1.00 31.96 C ATOM 224 OG1 THR A 42 8.572 -11.304 16.226 1.00 38.88 O ATOM 225 CG2 THR A 42 10.748 -10.988 15.240 1.00 32.70 C ATOM 226 HG1 THR A 42 8.271 -11.694 15.367 1.00 0.00 H ATOM 227 H THR A 42 8.160 -8.640 17.312 1.00 0.00 H ATOM 228 N HIS A 43 12.451 -9.454 17.506 1.00 24.94 N ATOM 229 CA HIS A 43 13.733 -8.813 17.243 1.00 19.81 C ATOM 230 C HIS A 43 13.990 -8.766 15.746 1.00 19.93 C ATOM 231 O HIS A 43 13.852 -9.777 15.052 1.00 19.59 O ATOM 232 CB HIS A 43 14.863 -9.587 17.915 1.00 21.60 C ATOM 233 CG HIS A 43 14.697 -9.722 19.391 1.00 23.66 C ATOM 234 ND1 HIS A 43 15.051 -10.862 20.075 1.00 44.87 N ATOM 235 CD2 HIS A 43 14.224 -8.855 20.318 1.00 31.14 C ATOM 236 CE1 HIS A 43 14.803 -10.693 21.362 1.00 43.90 C ATOM 237 NE2 HIS A 43 14.302 -9.485 21.537 1.00 29.70 N ATOM 238 H HIS A 43 12.426 -10.362 18.012 1.00 0.00 H ATOM 239 N LEU A 44 14.425 -7.612 15.254 1.00 15.73 N ATOM 240 CA LEU A 44 14.534 -7.466 13.810 1.00 14.54 C ATOM 241 C LEU A 44 15.752 -8.172 13.226 1.00 14.77 C ATOM 242 O LEU A 44 15.858 -8.256 11.991 1.00 14.69 O ATOM 243 CB LEU A 44 14.499 -5.979 13.465 1.00 12.95 C ATOM 244 CG LEU A 44 13.086 -5.381 13.548 1.00 11.96 C ATOM 245 CD1 LEU A 44 13.067 -3.869 13.591 1.00 16.51 C ATOM 246 CD2 LEU A 44 12.234 -5.855 12.338 1.00 15.08 C ATOM 247 H LEU A 44 14.683 -6.828 15.888 1.00 0.00 H ATOM 248 N LYS A 45 16.641 -8.712 14.057 1.00 14.81 N ATOM 249 CA LYS A 45 17.656 -9.640 13.564 1.00 15.34 C ATOM 250 C LYS A 45 17.050 -10.688 12.631 1.00 15.57 C ATOM 251 O LYS A 45 17.659 -11.061 11.618 1.00 15.34 O ATOM 252 CB LYS A 45 18.371 -10.323 14.737 1.00 20.13 C ATOM 253 CG LYS A 45 19.523 -11.207 14.304 1.00 23.12 C ATOM 254 CD LYS A 45 20.165 -11.885 15.513 1.00 27.76 C ATOM 255 CE LYS A 45 21.316 -12.783 15.106 1.00 40.99 C ATOM 256 NZ LYS A 45 22.170 -13.109 16.280 1.00 62.17 N ATOM 257 HZ1 LYS A 45 22.555 -12.230 16.682 1.00 0.00 H ATOM 258 HZ2 LYS A 45 21.598 -13.599 16.998 1.00 0.00 H ATOM 259 HZ3 LYS A 45 22.952 -13.725 15.978 1.00 0.00 H ATOM 260 H LYS A 45 16.613 -8.471 15.068 1.00 0.00 H ATOM 261 N LYS A 46 15.876 -11.216 12.976 1.00 13.75 N ATOM 262 CA LYS A 46 15.306 -12.314 12.213 1.00 18.11 C ATOM 263 C LYS A 46 14.971 -11.877 10.798 1.00 17.52 C ATOM 264 O LYS A 46 15.159 -12.632 9.840 1.00 18.55 O ATOM 265 CB LYS A 46 14.057 -12.846 12.914 1.00 22.06 C ATOM 266 CG LYS A 46 13.635 -14.198 12.408 1.00 32.65 C ATOM 267 CD LYS A 46 12.516 -14.822 13.243 1.00 59.25 C ATOM 268 CE LYS A 46 12.898 -14.974 14.706 1.00 72.55 C ATOM 269 NZ LYS A 46 12.058 -16.001 15.383 1.00 83.00 N ATOM 270 HZ1 LYS A 46 11.058 -15.719 15.330 1.00 0.00 H ATOM 271 HZ2 LYS A 46 12.187 -16.919 14.911 1.00 0.00 H ATOM 272 HZ3 LYS A 46 12.345 -16.080 16.380 1.00 0.00 H ATOM 273 H LYS A 46 15.363 -10.839 13.798 1.00 0.00 H ATOM 274 N LEU A 47 14.437 -10.664 10.658 1.00 13.51 N ATOM 275 CA LEU A 47 14.148 -10.090 9.347 1.00 14.17 C ATOM 276 C LEU A 47 15.434 -9.812 8.584 1.00 14.03 C ATOM 277 O LEU A 47 15.536 -10.114 7.388 1.00 14.51 O ATOM 278 CB LEU A 47 13.326 -8.812 9.520 1.00 14.37 C ATOM 279 CG LEU A 47 12.970 -8.019 8.269 1.00 13.70 C ATOM 280 CD1 LEU A 47 11.706 -7.216 8.476 1.00 15.56 C ATOM 281 CD2 LEU A 47 14.076 -7.045 7.809 1.00 14.33 C ATOM 282 H LEU A 47 14.219 -10.109 11.510 1.00 0.00 H ATOM 283 N LYS A 48 16.435 -9.225 9.248 1.00 12.77 N ATOM 284 CA LYS A 48 17.704 -8.967 8.584 1.00 15.25 C ATOM 285 C LYS A 48 18.325 -10.257 8.070 1.00 14.29 C ATOM 286 O LYS A 48 18.784 -10.301 6.926 1.00 14.67 O ATOM 287 CB LYS A 48 18.668 -8.234 9.541 1.00 15.83 C ATOM 288 CG LYS A 48 18.081 -6.886 9.969 1.00 17.42 C ATOM 289 CD LYS A 48 19.055 -5.904 10.681 1.00 26.40 C ATOM 290 CE LYS A 48 20.007 -6.540 11.607 1.00 30.48 C ATOM 291 NZ LYS A 48 20.941 -5.581 12.301 1.00 15.91 N ATOM 292 HZ1 LYS A 48 21.504 -5.072 11.590 1.00 0.00 H ATOM 293 HZ2 LYS A 48 20.386 -4.900 12.858 1.00 0.00 H ATOM 294 HZ3 LYS A 48 21.575 -6.112 12.932 1.00 0.00 H ATOM 295 H LYS A 48 16.306 -8.952 10.243 1.00 0.00 H ATOM 296 N GLU A 49 18.322 -11.323 8.884 1.00 13.35 N ATOM 297 CA GLU A 49 18.947 -12.582 8.475 1.00 14.29 C ATOM 298 C GLU A 49 18.189 -13.203 7.313 1.00 14.61 C ATOM 299 O GLU A 49 18.794 -13.696 6.361 1.00 15.69 O ATOM 300 CB GLU A 49 19.012 -13.571 9.639 1.00 16.92 C ATOM 301 CG GLU A 49 20.048 -13.153 10.711 1.00 20.73 C ATOM 302 CD GLU A 49 20.181 -14.112 11.848 1.00 18.62 C ATOM 303 OE1 GLU A 49 19.205 -14.813 12.133 1.00 29.98 O ATOM 304 OE2 GLU A 49 21.263 -14.133 12.475 1.00 24.35 O ATOM 305 H GLU A 49 17.870 -11.254 9.818 1.00 0.00 H ATOM 306 N SER A 50 16.859 -13.163 7.375 1.00 14.96 N ATOM 307 CA SER A 50 16.054 -13.747 6.309 1.00 15.05 C ATOM 308 C SER A 50 16.288 -13.025 4.993 1.00 16.05 C ATOM 309 O SER A 50 16.425 -13.646 3.928 1.00 14.42 O ATOM 310 CB SER A 50 14.577 -13.691 6.707 1.00 17.49 C ATOM 311 OG SER A 50 13.754 -14.255 5.696 1.00 16.48 O ATOM 312 HG SER A 50 12.806 -14.206 5.978 1.00 0.00 H ATOM 313 H SER A 50 16.392 -12.713 8.188 1.00 0.00 H ATOM 314 N TYR A 51 16.240 -11.699 5.026 1.00 13.22 N ATOM 315 CA TYR A 51 16.472 -10.932 3.814 1.00 16.42 C ATOM 316 C TYR A 51 17.846 -11.236 3.223 1.00 15.56 C ATOM 317 O TYR A 51 17.974 -11.527 2.033 1.00 15.40 O ATOM 318 CB TYR A 51 16.326 -9.442 4.098 1.00 15.40 C ATOM 319 CG TYR A 51 16.404 -8.664 2.837 1.00 14.39 C ATOM 320 CD1 TYR A 51 15.279 -8.515 2.042 1.00 20.22 C ATOM 321 CD2 TYR A 51 17.615 -8.160 2.375 1.00 15.88 C ATOM 322 CE1 TYR A 51 15.330 -7.825 0.860 1.00 20.20 C ATOM 323 CE2 TYR A 51 17.686 -7.481 1.159 1.00 18.73 C ATOM 324 CZ TYR A 51 16.535 -7.337 0.408 1.00 18.36 C ATOM 325 OH TYR A 51 16.547 -6.663 -0.782 1.00 20.47 O ATOM 326 HH TYR A 51 17.174 -7.108 -1.406 1.00 0.00 H ATOM 327 H TYR A 51 16.036 -11.209 5.920 1.00 0.00 H ATOM 328 N ALA A 52 18.906 -11.149 4.040 1.00 16.15 N ATOM 329 CA ALA A 52 20.240 -11.430 3.529 1.00 14.44 C ATOM 330 C ALA A 52 20.321 -12.835 2.955 1.00 15.14 C ATOM 331 O ALA A 52 20.972 -13.068 1.926 1.00 16.58 O ATOM 332 CB ALA A 52 21.270 -11.247 4.637 1.00 18.35 C ATOM 333 H ALA A 52 18.775 -10.881 5.036 1.00 0.00 H ATOM 334 N GLN A 53 19.687 -13.797 3.617 1.00 15.33 N ATOM 335 CA GLN A 53 19.721 -15.165 3.130 1.00 16.92 C ATOM 336 C GLN A 53 19.085 -15.243 1.751 1.00 15.57 C ATOM 337 O GLN A 53 19.595 -15.921 0.836 1.00 18.38 O ATOM 338 CB GLN A 53 19.007 -16.066 4.139 1.00 18.40 C ATOM 339 CG GLN A 53 18.830 -17.495 3.687 1.00 20.78 C ATOM 340 CD GLN A 53 17.875 -18.261 4.582 1.00 24.22 C ATOM 341 OE1 GLN A 53 16.954 -17.702 5.172 1.00 23.26 O ATOM 342 NE2 GLN A 53 18.103 -19.544 4.688 1.00 16.88 N ATOM 343 HE22 GLN A 53 18.895 -19.976 4.170 1.00 0.00 H ATOM 344 HE21 GLN A 53 17.493 -20.133 5.290 1.00 0.00 H ATOM 345 H GLN A 53 19.165 -13.570 4.487 1.00 0.00 H ATOM 346 N ARG A 54 17.970 -14.536 1.573 1.00 14.35 N ATOM 347 CA ARG A 54 17.256 -14.538 0.295 1.00 15.76 C ATOM 348 C ARG A 54 17.989 -13.761 -0.785 1.00 17.54 C ATOM 349 O ARG A 54 17.742 -14.022 -1.984 1.00 20.59 O ATOM 350 CB ARG A 54 15.848 -13.996 0.505 1.00 18.75 C ATOM 351 CG ARG A 54 15.039 -14.937 1.360 1.00 17.21 C ATOM 352 CD ARG A 54 13.767 -14.387 1.951 1.00 18.80 C ATOM 353 NE ARG A 54 13.239 -15.408 2.836 1.00 18.81 N ATOM 354 CZ ARG A 54 12.598 -16.501 2.418 1.00 19.70 C ATOM 355 NH1 ARG A 54 12.369 -16.672 1.130 1.00 16.21 N ATOM 356 NH2 ARG A 54 12.197 -17.440 3.271 1.00 22.01 N ATOM 357 HE ARG A 54 13.368 -15.280 3.860 1.00 0.00 H ATOM 358 HH12 ARG A 54 11.870 -17.522 0.799 1.00 0.00 H ATOM 359 HH11 ARG A 54 12.688 -15.957 0.446 1.00 0.00 H ATOM 360 HH22 ARG A 54 11.699 -18.283 2.920 1.00 0.00 H ATOM 361 HH21 ARG A 54 12.381 -17.331 4.289 1.00 0.00 H ATOM 362 H ARG A 54 17.598 -13.969 2.361 1.00 0.00 H ATOM 363 N GLN A 55 18.883 -12.847 -0.421 1.00 20.91 N ATOM 364 CA GLN A 55 19.738 -12.192 -1.411 1.00 22.79 C ATOM 365 C GLN A 55 21.042 -12.925 -1.658 1.00 22.00 C ATOM 366 O GLN A 55 21.785 -12.558 -2.580 1.00 31.19 O ATOM 367 CB GLN A 55 20.063 -10.758 -0.974 1.00 29.91 C ATOM 368 CG GLN A 55 18.853 -9.861 -0.853 1.00 22.71 C ATOM 369 CD GLN A 55 18.062 -9.735 -2.150 1.00 31.15 C ATOM 370 OE1 GLN A 55 16.850 -9.943 -2.173 1.00 38.07 O ATOM 371 NE2 GLN A 55 18.740 -9.377 -3.223 1.00 25.83 N ATOM 372 HE22 GLN A 55 19.765 -9.211 -3.159 1.00 0.00 H ATOM 373 HE21 GLN A 55 18.250 -9.261 -4.133 1.00 0.00 H ATOM 374 H GLN A 55 18.976 -12.594 0.583 1.00 0.00 H ATOM 375 N GLY A 56 21.377 -13.908 -0.840 1.00 20.29 N ATOM 376 CA GLY A 56 22.615 -14.621 -1.036 1.00 28.20 C ATOM 377 C GLY A 56 23.839 -13.797 -0.746 1.00 34.39 C ATOM 378 O GLY A 56 24.880 -14.005 -1.373 1.00 31.68 O ATOM 379 H GLY A 56 20.747 -14.167 -0.054 1.00 0.00 H ATOM 380 N VAL A 57 23.743 -12.862 0.185 1.00 22.79 N ATOM 381 CA VAL A 57 24.909 -12.061 0.574 1.00 24.10 C ATOM 382 C VAL A 57 25.081 -12.180 2.067 1.00 25.21 C ATOM 383 O VAL A 57 24.129 -12.475 2.813 1.00 25.37 O ATOM 384 CB VAL A 57 24.760 -10.579 0.147 1.00 25.82 C ATOM 385 CG1 VAL A 57 24.577 -10.473 -1.356 1.00 32.19 C ATOM 386 CG2 VAL A 57 23.607 -9.899 0.902 1.00 26.35 C ATOM 387 H VAL A 57 22.827 -12.692 0.648 1.00 0.00 H ATOM 388 N PRO A 58 26.301 -11.954 2.563 1.00 28.73 N ATOM 389 CA PRO A 58 26.512 -11.978 4.009 1.00 26.37 C ATOM 390 C PRO A 58 25.746 -10.849 4.676 1.00 24.65 C ATOM 391 O PRO A 58 25.672 -9.733 4.156 1.00 24.29 O ATOM 392 CB PRO A 58 28.027 -11.807 4.161 1.00 26.15 C ATOM 393 CG PRO A 58 28.601 -12.040 2.826 1.00 34.14 C ATOM 394 CD PRO A 58 27.543 -11.657 1.833 1.00 30.82 C ATOM 395 N MET A 59 25.161 -11.158 5.838 1.00 24.47 N ATOM 396 CA MET A 59 24.358 -10.172 6.547 1.00 28.20 C ATOM 397 C MET A 59 25.180 -8.935 6.899 1.00 33.19 C ATOM 398 O MET A 59 24.632 -7.830 6.966 1.00 26.73 O ATOM 399 CB MET A 59 23.740 -10.785 7.813 1.00 32.72 C ATOM 400 CG MET A 59 22.430 -10.095 8.307 1.00 18.27 C ATOM 401 SD MET A 59 21.795 -10.667 9.873 1.00 41.63 S ATOM 402 CE MET A 59 22.371 -9.399 10.982 1.00 40.80 C ATOM 403 H MET A 59 25.281 -12.110 6.239 1.00 0.00 H ATOM 404 N ASN A 60 26.488 -9.085 7.099 1.00 33.27 N ATOM 405 CA ASN A 60 27.294 -7.942 7.510 1.00 37.53 C ATOM 406 C ASN A 60 27.790 -7.123 6.330 1.00 31.16 C ATOM 407 O ASN A 60 28.538 -6.164 6.525 1.00 26.58 O ATOM 408 CB ASN A 60 28.472 -8.395 8.393 1.00 53.14 C ATOM 409 CG ASN A 60 29.491 -9.240 7.655 1.00 61.13 C ATOM 410 OD1 ASN A 60 29.526 -9.286 6.423 1.00 60.27 O ATOM 411 ND2 ASN A 60 30.349 -9.912 8.421 1.00 71.10 N ATOM 412 HD22 ASN A 60 30.284 -9.845 9.457 1.00 0.00 H ATOM 413 HD21 ASN A 60 31.084 -10.504 7.983 1.00 0.00 H ATOM 414 H ASN A 60 26.933 -10.015 6.962 1.00 0.00 H ATOM 415 N SER A 61 27.391 -7.469 5.116 1.00 25.38 N ATOM 416 CA SER A 61 27.617 -6.608 3.966 1.00 23.04 C ATOM 417 C SER A 61 26.499 -5.592 3.805 1.00 17.71 C ATOM 418 O SER A 61 26.536 -4.816 2.852 1.00 22.49 O ATOM 419 CB SER A 61 27.732 -7.451 2.693 1.00 26.28 C ATOM 420 OG SER A 61 26.499 -8.081 2.375 1.00 27.27 O ATOM 421 HG SER A 61 26.230 -8.673 3.121 1.00 0.00 H ATOM 422 H SER A 61 26.904 -8.378 4.982 1.00 0.00 H ATOM 423 N LEU A 62 25.482 -5.642 4.673 1.00 17.83 N ATOM 424 CA LEU A 62 24.266 -4.854 4.533 1.00 17.03 C ATOM 425 C LEU A 62 24.022 -3.999 5.768 1.00 19.13 C ATOM 426 O LEU A 62 24.367 -4.385 6.885 1.00 20.65 O ATOM 427 CB LEU A 62 23.026 -5.726 4.344 1.00 16.38 C ATOM 428 CG LEU A 62 23.034 -6.660 3.132 1.00 13.86 C ATOM 429 CD1 LEU A 62 21.731 -7.485 3.187 1.00 20.00 C ATOM 430 CD2 LEU A 62 23.132 -5.927 1.817 1.00 15.19 C ATOM 431 H LEU A 62 25.565 -6.278 5.492 1.00 0.00 H ATOM 432 N ARG A 63 23.342 -2.882 5.564 1.00 11.37 N ATOM 433 CA ARG A 63 22.783 -2.085 6.640 1.00 14.39 C ATOM 434 C ARG A 63 21.313 -1.864 6.314 1.00 17.69 C ATOM 435 O ARG A 63 20.954 -1.533 5.185 1.00 14.83 O ATOM 436 CB ARG A 63 23.532 -0.769 6.856 1.00 17.24 C ATOM 437 CG ARG A 63 23.750 0.081 5.640 1.00 19.94 C ATOM 438 CD ARG A 63 24.833 1.157 5.877 1.00 20.07 C ATOM 439 NE ARG A 63 25.001 1.863 4.620 1.00 14.03 N ATOM 440 CZ ARG A 63 24.693 3.131 4.404 1.00 15.43 C ATOM 441 NH1 ARG A 63 24.282 3.901 5.385 1.00 17.12 N ATOM 442 NH2 ARG A 63 24.845 3.625 3.188 1.00 22.52 N ATOM 443 HE ARG A 63 25.397 1.327 3.822 1.00 0.00 H ATOM 444 HH12 ARG A 63 24.043 4.896 5.200 1.00 0.00 H ATOM 445 HH11 ARG A 63 24.195 3.516 6.347 1.00 0.00 H ATOM 446 HH22 ARG A 63 24.608 4.620 2.997 1.00 0.00 H ATOM 447 HH21 ARG A 63 25.201 3.019 2.421 1.00 0.00 H ATOM 448 H ARG A 63 23.202 -2.560 4.585 1.00 0.00 H ATOM 449 N PHE A 64 20.467 -2.084 7.296 1.00 11.69 N ATOM 450 CA PHE A 64 19.025 -1.979 7.170 1.00 10.83 C ATOM 451 C PHE A 64 18.601 -0.707 7.899 1.00 13.23 C ATOM 452 O PHE A 64 18.933 -0.526 9.072 1.00 13.97 O ATOM 453 CB PHE A 64 18.336 -3.197 7.789 1.00 10.84 C ATOM 454 CG PHE A 64 18.617 -4.501 7.082 1.00 11.98 C ATOM 455 CD1 PHE A 64 19.823 -5.165 7.252 1.00 12.73 C ATOM 456 CD2 PHE A 64 17.654 -5.068 6.265 1.00 12.65 C ATOM 457 CE1 PHE A 64 20.076 -6.355 6.604 1.00 16.44 C ATOM 458 CE2 PHE A 64 17.879 -6.268 5.631 1.00 15.27 C ATOM 459 CZ PHE A 64 19.098 -6.918 5.809 1.00 14.71 C ATOM 460 H PHE A 64 20.856 -2.350 8.223 1.00 0.00 H ATOM 461 N LEU A 65 17.886 0.171 7.207 1.00 12.15 N ATOM 462 CA LEU A 65 17.568 1.494 7.716 1.00 10.03 C ATOM 463 C LEU A 65 16.059 1.666 7.801 1.00 12.73 C ATOM 464 O LEU A 65 15.314 1.231 6.923 1.00 15.24 O ATOM 465 CB LEU A 65 18.155 2.609 6.831 1.00 11.76 C ATOM 466 CG LEU A 65 19.652 2.485 6.566 1.00 12.60 C ATOM 467 CD1 LEU A 65 20.116 3.674 5.744 1.00 14.25 C ATOM 468 CD2 LEU A 65 20.472 2.387 7.829 1.00 13.72 C ATOM 469 H LEU A 65 17.540 -0.098 6.264 1.00 0.00 H ATOM 470 N PHE A 66 15.613 2.285 8.878 1.00 11.34 N ATOM 471 CA PHE A 66 14.240 2.726 9.036 1.00 11.77 C ATOM 472 C PHE A 66 14.278 4.220 9.241 1.00 16.46 C ATOM 473 O PHE A 66 14.877 4.698 10.212 1.00 15.44 O ATOM 474 CB PHE A 66 13.522 2.060 10.219 1.00 13.04 C ATOM 475 CG PHE A 66 12.112 2.550 10.416 1.00 13.68 C ATOM 476 CD1 PHE A 66 11.158 2.449 9.395 1.00 14.73 C ATOM 477 CD2 PHE A 66 11.736 3.137 11.619 1.00 18.36 C ATOM 478 CE1 PHE A 66 9.845 2.935 9.597 1.00 16.17 C ATOM 479 CE2 PHE A 66 10.450 3.614 11.819 1.00 22.87 C ATOM 480 CZ PHE A 66 9.502 3.508 10.816 1.00 17.42 C ATOM 481 H PHE A 66 16.281 2.466 9.654 1.00 0.00 H ATOM 482 N GLU A 67 13.694 4.954 8.312 1.00 14.99 N ATOM 483 CA GLU A 67 13.730 6.408 8.345 1.00 17.65 C ATOM 484 C GLU A 67 15.170 6.895 8.439 1.00 20.40 C ATOM 485 O GLU A 67 15.471 7.865 9.147 1.00 20.14 O ATOM 486 CB GLU A 67 12.893 6.949 9.502 1.00 23.29 C ATOM 487 CG GLU A 67 11.403 6.619 9.316 1.00 25.19 C ATOM 488 CD GLU A 67 10.509 7.185 10.413 1.00 35.79 C ATOM 489 OE1 GLU A 67 11.020 7.603 11.478 1.00 38.78 O ATOM 490 OE2 GLU A 67 9.278 7.194 10.205 1.00 43.88 O ATOM 491 H GLU A 67 13.194 4.479 7.534 1.00 0.00 H ATOM 492 N GLY A 68 16.063 6.205 7.728 1.00 14.43 N ATOM 493 CA GLY A 68 17.460 6.559 7.669 1.00 16.34 C ATOM 494 C GLY A 68 18.298 6.119 8.865 1.00 18.84 C ATOM 495 O GLY A 68 19.522 6.284 8.836 1.00 19.50 O ATOM 496 H GLY A 68 15.738 5.375 7.192 1.00 0.00 H ATOM 497 N GLN A 69 17.694 5.511 9.879 1.00 15.30 N ATOM 498 CA GLN A 69 18.423 5.080 11.060 1.00 14.52 C ATOM 499 C GLN A 69 18.696 3.587 11.035 1.00 12.16 C ATOM 500 O GLN A 69 17.861 2.788 10.584 1.00 14.18 O ATOM 501 CB GLN A 69 17.655 5.448 12.331 1.00 17.97 C ATOM 502 CG GLN A 69 17.477 6.943 12.515 1.00 27.67 C ATOM 503 CD GLN A 69 16.900 7.302 13.874 1.00 29.48 C ATOM 504 OE1 GLN A 69 15.723 7.634 13.997 1.00 29.01 O ATOM 505 NE2 GLN A 69 17.741 7.247 14.900 1.00 26.06 N ATOM 506 HE22 GLN A 69 18.729 6.960 14.748 1.00 0.00 H ATOM 507 HE21 GLN A 69 17.412 7.491 15.856 1.00 0.00 H ATOM 508 H GLN A 69 16.670 5.338 9.827 1.00 0.00 H ATOM 509 N ARG A 70 19.863 3.203 11.534 1.00 14.68 N ATOM 510 CA ARG A 70 20.280 1.810 11.468 1.00 13.96 C ATOM 511 C ARG A 70 19.467 0.941 12.419 1.00 14.06 C ATOM 512 O ARG A 70 19.345 1.227 13.622 1.00 15.32 O ATOM 513 CB ARG A 70 21.769 1.691 11.787 1.00 15.53 C ATOM 514 CG ARG A 70 22.308 0.270 11.674 1.00 17.04 C ATOM 515 CD ARG A 70 23.829 0.185 11.896 1.00 26.15 C ATOM 516 NE ARG A 70 24.581 0.843 10.812 1.00 24.36 N ATOM 517 CZ ARG A 70 25.413 0.239 9.953 1.00 18.47 C ATOM 518 NH1 ARG A 70 25.665 -1.046 10.021 1.00 19.80 N ATOM 519 NH2 ARG A 70 26.023 0.954 9.016 1.00 24.47 N ATOM 520 HE ARG A 70 24.454 1.870 10.704 1.00 0.00 H ATOM 521 HH12 ARG A 70 26.316 -1.485 9.339 1.00 0.00 H ATOM 522 HH11 ARG A 70 25.214 -1.626 10.757 1.00 0.00 H ATOM 523 HH22 ARG A 70 26.670 0.490 8.347 1.00 0.00 H ATOM 524 HH21 ARG A 70 25.854 1.978 8.951 1.00 0.00 H ATOM 525 H ARG A 70 20.488 3.906 11.978 1.00 0.00 H ATOM 526 N ILE A 71 18.923 -0.128 11.870 1.00 14.06 N ATOM 527 CA ILE A 71 18.176 -1.138 12.616 1.00 12.69 C ATOM 528 C ILE A 71 19.173 -2.128 13.208 1.00 15.88 C ATOM 529 O ILE A 71 19.855 -2.870 12.491 1.00 14.96 O ATOM 530 CB ILE A 71 17.148 -1.849 11.731 1.00 11.27 C ATOM 531 CG1 ILE A 71 16.118 -0.858 11.163 1.00 14.62 C ATOM 532 CG2 ILE A 71 16.482 -2.969 12.516 1.00 14.54 C ATOM 533 CD1 ILE A 71 15.296 -1.461 9.992 1.00 15.18 C ATOM 534 H ILE A 71 19.032 -0.260 10.844 1.00 0.00 H ATOM 535 N ALA A 72 19.240 -2.144 14.535 1.00 12.65 N ATOM 536 CA ALA A 72 20.036 -3.089 15.283 1.00 15.34 C ATOM 537 C ALA A 72 19.348 -4.448 15.386 1.00 13.04 C ATOM 538 O ALA A 72 18.124 -4.560 15.283 1.00 14.05 O ATOM 539 CB ALA A 72 20.285 -2.542 16.691 1.00 12.90 C ATOM 540 H ALA A 72 18.689 -1.438 15.064 1.00 0.00 H ATOM 541 N ASP A 73 20.150 -5.485 15.625 1.00 15.72 N ATOM 542 CA ASP A 73 19.601 -6.830 15.741 1.00 15.14 C ATOM 543 C ASP A 73 18.503 -6.907 16.807 1.00 14.19 C ATOM 544 O ASP A 73 17.545 -7.685 16.670 1.00 15.63 O ATOM 545 CB ASP A 73 20.715 -7.824 16.086 1.00 17.32 C ATOM 546 CG ASP A 73 21.596 -8.166 14.888 1.00 23.42 C ATOM 547 OD1 ASP A 73 21.300 -7.689 13.778 1.00 27.06 O ATOM 548 OD2 ASP A 73 22.577 -8.910 15.082 1.00 26.39 O ATOM 549 H ASP A 73 21.174 -5.334 15.729 1.00 0.00 H ATOM 550 N ASN A 74 18.679 -6.214 17.910 1.00 14.75 N ATOM 551 CA ASN A 74 17.777 -6.329 19.046 1.00 17.95 C ATOM 552 C ASN A 74 16.592 -5.374 18.983 1.00 13.60 C ATOM 553 O ASN A 74 15.712 -5.452 19.849 1.00 17.60 O ATOM 554 CB ASN A 74 18.538 -6.063 20.344 1.00 17.58 C ATOM 555 CG ASN A 74 19.065 -4.670 20.414 1.00 18.08 C ATOM 556 OD1 ASN A 74 19.909 -4.294 19.610 1.00 17.34 O ATOM 557 ND2 ASN A 74 18.524 -3.861 21.339 1.00 20.31 N ATOM 558 HD22 ASN A 74 17.810 -4.230 21.999 1.00 0.00 H ATOM 559 HD21 ASN A 74 18.819 -2.865 21.395 1.00 0.00 H ATOM 560 H ASN A 74 19.488 -5.563 17.973 1.00 0.00 H ATOM 561 N HIS A 75 16.560 -4.468 18.000 1.00 15.01 N ATOM 562 CA HIS A 75 15.444 -3.549 17.852 1.00 13.88 C ATOM 563 C HIS A 75 14.179 -4.306 17.492 1.00 15.63 C ATOM 564 O HIS A 75 14.223 -5.337 16.816 1.00 16.31 O ATOM 565 CB HIS A 75 15.720 -2.538 16.745 1.00 15.12 C ATOM 566 CG HIS A 75 16.601 -1.397 17.143 1.00 16.57 C ATOM 567 ND1 HIS A 75 17.302 -0.674 16.216 1.00 15.41 N ATOM 568 CD2 HIS A 75 16.880 -0.849 18.353 1.00 17.71 C ATOM 569 CE1 HIS A 75 18.005 0.270 16.834 1.00 17.79 C ATOM 570 NE2 HIS A 75 17.756 0.186 18.126 1.00 18.63 N ATOM 571 H HIS A 75 17.351 -4.420 17.327 1.00 0.00 H ATOM 572 N THR A 76 13.043 -3.791 17.961 1.00 13.53 N ATOM 573 CA THR A 76 11.754 -4.370 17.607 1.00 17.46 C ATOM 574 C THR A 76 10.929 -3.335 16.877 1.00 15.30 C ATOM 575 O THR A 76 11.158 -2.126 17.021 1.00 16.32 O ATOM 576 CB THR A 76 10.975 -4.812 18.849 1.00 17.57 C ATOM 577 OG1 THR A 76 10.658 -3.645 19.614 1.00 19.47 O ATOM 578 CG2 THR A 76 11.782 -5.793 19.698 1.00 18.17 C ATOM 579 HG1 THR A 76 10.153 -3.910 20.423 1.00 0.00 H ATOM 580 H THR A 76 13.077 -2.963 18.589 1.00 0.00 H ATOM 581 N PRO A 77 9.927 -3.758 16.111 1.00 14.79 N ATOM 582 CA PRO A 77 9.040 -2.753 15.502 1.00 13.88 C ATOM 583 C PRO A 77 8.405 -1.830 16.545 1.00 14.64 C ATOM 584 O PRO A 77 8.316 -0.620 16.310 1.00 18.11 O ATOM 585 CB PRO A 77 8.027 -3.612 14.728 1.00 14.77 C ATOM 586 CG PRO A 77 8.790 -4.935 14.437 1.00 18.60 C ATOM 587 CD PRO A 77 9.650 -5.136 15.668 1.00 16.43 C ATOM 588 N LYS A 78 7.976 -2.360 17.697 1.00 17.91 N ATOM 589 CA LYS A 78 7.406 -1.531 18.753 1.00 19.21 C ATOM 590 C LYS A 78 8.404 -0.466 19.203 1.00 19.63 C ATOM 591 O LYS A 78 8.072 0.715 19.329 1.00 20.49 O ATOM 592 CB LYS A 78 6.999 -2.399 19.937 1.00 21.26 C ATOM 593 CG LYS A 78 6.445 -1.607 21.147 1.00 24.58 C ATOM 594 CD LYS A 78 6.314 -2.511 22.369 1.00 47.02 C ATOM 595 CE LYS A 78 5.644 -1.785 23.531 1.00 65.63 C ATOM 596 NZ LYS A 78 5.689 -2.579 24.795 1.00 74.91 N ATOM 597 HZ1 LYS A 78 5.197 -3.484 24.652 1.00 0.00 H ATOM 598 HZ2 LYS A 78 6.680 -2.759 25.055 1.00 0.00 H ATOM 599 HZ3 LYS A 78 5.222 -2.045 25.555 1.00 0.00 H ATOM 600 H LYS A 78 8.051 -3.387 17.842 1.00 0.00 H ATOM 601 N GLU A 79 9.650 -0.873 19.415 1.00 19.71 N ATOM 602 CA GLU A 79 10.645 0.073 19.888 1.00 20.78 C ATOM 603 C GLU A 79 10.866 1.201 18.889 1.00 15.37 C ATOM 604 O GLU A 79 11.070 2.362 19.281 1.00 18.04 O ATOM 605 CB GLU A 79 11.961 -0.639 20.155 1.00 18.01 C ATOM 606 CG GLU A 79 13.002 0.317 20.747 1.00 19.96 C ATOM 607 CD GLU A 79 14.374 -0.308 20.935 1.00 23.06 C ATOM 608 OE1 GLU A 79 15.240 0.392 21.508 1.00 27.72 O ATOM 609 OE2 GLU A 79 14.595 -1.452 20.514 1.00 28.26 O ATOM 610 H GLU A 79 9.912 -1.865 19.243 1.00 0.00 H ATOM 611 N LEU A 80 10.908 0.868 17.609 1.00 17.40 N ATOM 612 CA LEU A 80 11.216 1.834 16.583 1.00 20.31 C ATOM 613 C LEU A 80 9.987 2.593 16.122 1.00 19.59 C ATOM 614 O LEU A 80 10.131 3.503 15.305 1.00 18.81 O ATOM 615 CB LEU A 80 11.871 1.145 15.376 1.00 19.59 C ATOM 616 CG LEU A 80 13.246 0.500 15.687 1.00 17.49 C ATOM 617 CD1 LEU A 80 13.795 -0.179 14.430 1.00 17.60 C ATOM 618 CD2 LEU A 80 14.227 1.518 16.277 1.00 23.08 C ATOM 619 H LEU A 80 10.714 -0.116 17.335 1.00 0.00 H ATOM 620 N GLY A 81 8.802 2.240 16.599 1.00 18.82 N ATOM 621 CA GLY A 81 7.606 2.974 16.216 1.00 21.62 C ATOM 622 C GLY A 81 7.077 2.591 14.852 1.00 24.74 C ATOM 623 O GLY A 81 6.408 3.397 14.198 1.00 20.99 O ATOM 624 H GLY A 81 8.727 1.433 17.251 1.00 0.00 H ATOM 625 N MET A 82 7.366 1.383 14.399 1.00 18.81 N ATOM 626 CA MET A 82 6.933 0.978 13.066 1.00 18.70 C ATOM 627 C MET A 82 5.441 0.683 13.039 1.00 21.37 C ATOM 628 O MET A 82 4.850 0.265 14.033 1.00 19.82 O ATOM 629 CB MET A 82 7.696 -0.243 12.604 1.00 16.57 C ATOM 630 CG MET A 82 9.159 0.062 12.330 1.00 13.64 C ATOM 631 SD MET A 82 10.097 -1.455 12.109 1.00 15.87 S ATOM 632 CE MET A 82 11.625 -0.838 11.374 1.00 15.62 C ATOM 633 H MET A 82 7.903 0.720 14.994 1.00 0.00 H ATOM 634 N GLU A 83 4.845 0.886 11.861 1.00 18.88 N ATOM 635 CA GLU A 83 3.437 0.671 11.622 1.00 19.95 C ATOM 636 C GLU A 83 3.240 -0.136 10.345 1.00 21.03 C ATOM 637 O GLU A 83 4.168 -0.326 9.557 1.00 19.43 O ATOM 638 CB GLU A 83 2.710 2.004 11.531 1.00 24.32 C ATOM 639 CG GLU A 83 2.807 2.785 12.820 1.00 31.11 C ATOM 640 CD GLU A 83 2.100 4.112 12.777 1.00 43.36 C ATOM 641 OE1 GLU A 83 1.769 4.630 13.860 1.00 43.10 O ATOM 642 OE2 GLU A 83 1.891 4.637 11.668 1.00 49.46 O ATOM 643 H GLU A 83 5.430 1.219 11.068 1.00 0.00 H ATOM 644 N GLU A 84 1.995 -0.580 10.139 1.00 20.61 N ATOM 645 CA GLU A 84 1.624 -1.347 8.949 1.00 19.88 C ATOM 646 C GLU A 84 2.106 -0.658 7.676 1.00 19.66 C ATOM 647 O GLU A 84 1.869 0.535 7.469 1.00 20.50 O ATOM 648 CB GLU A 84 0.099 -1.535 8.937 1.00 20.87 C ATOM 649 CG GLU A 84 -0.470 -2.247 7.711 1.00 24.52 C ATOM 650 CD GLU A 84 -0.116 -3.714 7.614 1.00 24.12 C ATOM 651 OE1 GLU A 84 0.390 -4.304 8.593 1.00 26.03 O ATOM 652 OE2 GLU A 84 -0.356 -4.285 6.526 1.00 27.85 O ATOM 653 H GLU A 84 1.265 -0.373 10.850 1.00 0.00 H ATOM 654 N GLU A 85 2.791 -1.432 6.828 1.00 18.19 N ATOM 655 CA GLU A 85 3.311 -1.057 5.517 1.00 20.15 C ATOM 656 C GLU A 85 4.477 -0.088 5.571 1.00 17.15 C ATOM 657 O GLU A 85 4.901 0.420 4.518 1.00 20.70 O ATOM 658 CB GLU A 85 2.205 -0.493 4.612 1.00 24.12 C ATOM 659 CG GLU A 85 1.270 -1.607 4.147 1.00 35.35 C ATOM 660 CD GLU A 85 0.355 -1.182 3.017 1.00 34.78 C ATOM 661 OE1 GLU A 85 0.032 0.019 2.931 1.00 26.16 O ATOM 662 OE2 GLU A 85 -0.034 -2.061 2.221 1.00 34.65 O ATOM 663 H GLU A 85 2.973 -2.408 7.136 1.00 0.00 H ATOM 664 N ASP A 86 5.043 0.162 6.748 1.00 14.99 N ATOM 665 CA ASP A 86 6.269 0.938 6.822 1.00 15.70 C ATOM 666 C ASP A 86 7.372 0.265 5.999 1.00 18.07 C ATOM 667 O ASP A 86 7.388 -0.956 5.807 1.00 17.81 O ATOM 668 CB ASP A 86 6.709 1.109 8.273 1.00 15.38 C ATOM 669 CG ASP A 86 6.152 2.370 8.910 1.00 18.82 C ATOM 670 OD1 ASP A 86 5.615 3.222 8.170 1.00 20.79 O ATOM 671 OD2 ASP A 86 6.235 2.487 10.154 1.00 19.88 O ATOM 672 H ASP A 86 4.606 -0.200 7.620 1.00 0.00 H ATOM 673 N VAL A 87 8.324 1.095 5.547 1.00 12.58 N ATOM 674 CA VAL A 87 9.414 0.725 4.664 1.00 12.53 C ATOM 675 C VAL A 87 10.728 0.619 5.420 1.00 13.88 C ATOM 676 O VAL A 87 11.075 1.482 6.234 1.00 14.30 O ATOM 677 CB VAL A 87 9.542 1.772 3.533 1.00 17.41 C ATOM 678 CG1 VAL A 87 10.848 1.582 2.749 1.00 20.97 C ATOM 679 CG2 VAL A 87 8.294 1.688 2.655 1.00 17.70 C ATOM 680 H VAL A 87 8.277 2.087 5.855 1.00 0.00 H ATOM 681 N ILE A 88 11.477 -0.419 5.103 1.00 12.31 N ATOM 682 CA ILE A 88 12.853 -0.610 5.515 1.00 11.06 C ATOM 683 C ILE A 88 13.695 -0.573 4.249 1.00 15.04 C ATOM 684 O ILE A 88 13.374 -1.256 3.279 1.00 14.19 O ATOM 685 CB ILE A 88 13.029 -1.936 6.256 1.00 12.29 C ATOM 686 CG1 ILE A 88 12.276 -1.862 7.588 1.00 12.27 C ATOM 687 CG2 ILE A 88 14.514 -2.254 6.465 1.00 12.39 C ATOM 688 CD1 ILE A 88 12.273 -3.208 8.343 1.00 15.07 C ATOM 689 H ILE A 88 11.047 -1.158 4.511 1.00 0.00 H ATOM 690 N GLU A 89 14.752 0.224 4.254 1.00 10.49 N ATOM 691 CA GLU A 89 15.665 0.273 3.115 1.00 11.01 C ATOM 692 C GLU A 89 16.914 -0.548 3.384 1.00 11.74 C ATOM 693 O GLU A 89 17.491 -0.456 4.466 1.00 14.81 O ATOM 694 CB GLU A 89 16.099 1.707 2.836 1.00 11.46 C ATOM 695 CG GLU A 89 15.040 2.650 2.391 1.00 11.39 C ATOM 696 CD GLU A 89 15.645 4.022 2.178 1.00 14.58 C ATOM 697 OE1 GLU A 89 15.721 4.838 3.109 1.00 16.87 O ATOM 698 OE2 GLU A 89 16.145 4.276 1.083 1.00 13.49 O ATOM 699 H GLU A 89 14.935 0.825 5.083 1.00 0.00 H ATOM 700 N VAL A 90 17.383 -1.287 2.368 1.00 12.60 N ATOM 701 CA VAL A 90 18.624 -2.062 2.478 1.00 15.42 C ATOM 702 C VAL A 90 19.707 -1.335 1.686 1.00 15.49 C ATOM 703 O VAL A 90 19.589 -1.152 0.463 1.00 17.48 O ATOM 704 CB VAL A 90 18.456 -3.497 1.959 1.00 17.44 C ATOM 705 CG1 VAL A 90 19.759 -4.283 2.167 1.00 19.92 C ATOM 706 CG2 VAL A 90 17.328 -4.210 2.648 1.00 19.42 C ATOM 707 H VAL A 90 16.851 -1.312 1.475 1.00 0.00 H ATOM 708 N TYR A 91 20.766 -0.921 2.377 1.00 12.42 N ATOM 709 CA TYR A 91 21.944 -0.346 1.746 1.00 11.98 C ATOM 710 C TYR A 91 23.136 -1.295 1.903 1.00 13.35 C ATOM 711 O TYR A 91 23.259 -2.017 2.899 1.00 14.28 O ATOM 712 CB TYR A 91 22.278 1.030 2.327 1.00 14.99 C ATOM 713 CG TYR A 91 21.305 2.118 1.897 1.00 13.84 C ATOM 714 CD1 TYR A 91 20.056 2.221 2.493 1.00 14.81 C ATOM 715 CD2 TYR A 91 21.644 3.019 0.891 1.00 17.62 C ATOM 716 CE1 TYR A 91 19.163 3.174 2.087 1.00 12.13 C ATOM 717 CE2 TYR A 91 20.782 4.000 0.493 1.00 15.40 C ATOM 718 CZ TYR A 91 19.520 4.065 1.069 1.00 12.50 C ATOM 719 OH TYR A 91 18.659 5.041 0.583 1.00 14.49 O ATOM 720 HH TYR A 91 17.797 4.990 1.067 1.00 0.00 H ATOM 721 H TYR A 91 20.751 -1.012 3.413 1.00 0.00 H ATOM 722 N GLN A 92 24.032 -1.271 0.915 1.00 13.87 N ATOM 723 CA GLN A 92 25.330 -1.894 1.125 1.00 13.57 C ATOM 724 C GLN A 92 25.984 -1.232 2.323 1.00 13.59 C ATOM 725 O GLN A 92 25.895 -0.013 2.517 1.00 13.63 O ATOM 726 CB GLN A 92 26.248 -1.739 -0.090 1.00 17.51 C ATOM 727 CG GLN A 92 26.013 -2.739 -1.224 1.00 40.35 C ATOM 728 CD GLN A 92 26.219 -4.211 -0.806 1.00 15.96 C ATOM 729 OE1 GLN A 92 25.278 -4.987 -0.778 1.00 48.70 O ATOM 730 NE2 GLN A 92 27.446 -4.567 -0.474 1.00 38.11 N ATOM 731 HE22 GLN A 92 28.218 -3.871 -0.513 1.00 0.00 H ATOM 732 HE21 GLN A 92 27.641 -5.543 -0.173 1.00 0.00 H ATOM 733 H GLN A 92 23.806 -0.814 0.008 1.00 0.00 H ATOM 734 N GLU A 93 26.711 -2.028 3.097 1.00 14.54 N ATOM 735 CA GLU A 93 27.532 -1.475 4.142 1.00 15.60 C ATOM 736 C GLU A 93 28.537 -0.503 3.547 1.00 16.54 C ATOM 737 O GLU A 93 28.981 -0.630 2.400 1.00 15.89 O ATOM 738 CB GLU A 93 28.243 -2.603 4.899 1.00 14.55 C ATOM 739 CG GLU A 93 28.927 -2.189 6.187 1.00 23.15 C ATOM 740 CD GLU A 93 28.005 -1.475 7.158 1.00 25.98 C ATOM 741 OE1 GLU A 93 27.859 -0.268 6.992 1.00 20.03 O ATOM 742 OE2 GLU A 93 27.437 -2.106 8.086 1.00 24.26 O ATOM 743 H GLU A 93 26.687 -3.057 2.948 1.00 0.00 H ATOM 744 N GLN A 94 28.886 0.501 4.336 1.00 19.07 N ATOM 745 CA GLN A 94 29.918 1.438 3.932 1.00 20.51 C ATOM 746 C GLN A 94 31.292 0.781 4.045 1.00 17.48 C ATOM 747 O GLN A 94 31.508 -0.146 4.831 1.00 17.28 O ATOM 748 CB GLN A 94 29.837 2.700 4.790 1.00 22.45 C ATOM 749 CG GLN A 94 28.447 3.318 4.799 1.00 25.45 C ATOM 750 CD GLN A 94 28.296 4.443 5.811 1.00 26.77 C ATOM 751 OE1 GLN A 94 28.259 4.222 7.026 1.00 26.42 O ATOM 752 NE2 GLN A 94 28.191 5.653 5.308 1.00 16.50 N ATOM 753 HE22 GLN A 94 28.227 5.793 4.278 1.00 0.00 H ATOM 754 HE21 GLN A 94 28.071 6.470 5.940 1.00 0.00 H ATOM 755 H GLN A 94 28.415 0.620 5.256 1.00 0.00 H ATOM 756 N THR A 95 32.229 1.256 3.233 1.00 18.79 N ATOM 757 CA THR A 95 33.564 0.704 3.239 1.00 20.08 C ATOM 758 C THR A 95 34.218 0.967 4.585 1.00 20.26 C ATOM 759 O THR A 95 34.303 2.116 5.020 1.00 20.37 O ATOM 760 CB THR A 95 34.403 1.298 2.114 1.00 21.64 C ATOM 761 OG1 THR A 95 33.734 1.039 0.874 1.00 21.53 O ATOM 762 CG2 THR A 95 35.772 0.666 2.086 1.00 23.17 C ATOM 763 HG1 THR A 95 32.838 1.459 0.890 1.00 0.00 H ATOM 764 H THR A 95 31.999 2.036 2.584 1.00 0.00 H ATOM 765 N GLY A 96 34.669 -0.097 5.234 1.00 20.40 N ATOM 766 CA GLY A 96 35.236 -0.010 6.564 1.00 21.74 C ATOM 767 C GLY A 96 34.215 -0.175 7.675 1.00 24.29 C ATOM 768 O GLY A 96 34.605 -0.256 8.845 1.00 34.27 O ATOM 769 H GLY A 96 34.614 -1.027 4.772 1.00 0.00 H ATOM 770 N GLY A 97 32.924 -0.194 7.350 1.00 27.85 N ATOM 771 CA GLY A 97 31.893 -0.365 8.356 1.00 33.20 C ATOM 772 C GLY A 97 31.630 -1.826 8.686 1.00 36.59 C ATOM 773 O GLY A 97 32.190 -2.719 8.052 1.00 41.56 O ATOM 774 H GLY A 97 32.649 -0.084 6.353 1.00 0.00 H TER 775 GLY A 97 HETATM 776 O HOH 1 16.150 -7.950 -8.624 1.00 40.46 O HETATM 777 O HOH 2 3.064 6.031 10.596 1.00 54.03 O HETATM 778 O HOH 3 25.945 -6.975 -0.380 1.00 41.37 O HETATM 779 O HOH 4 27.494 6.511 2.043 1.00 30.29 O HETATM 780 O HOH 5 11.925 7.014 13.566 1.00 51.38 O HETATM 781 O HOH 6 17.117 -15.911 12.116 1.00 41.33 O HETATM 782 O HOH 7 29.601 5.277 0.594 1.00 26.30 O HETATM 783 O HOH 8 4.263 2.323 3.220 1.00 32.45 O HETATM 784 O HOH 9 23.052 -6.505 8.242 1.00 29.83 O HETATM 785 O HOH 10 31.230 -9.602 4.711 1.00 43.17 O HETATM 786 O HOH 11 26.378 -4.248 8.586 1.00 42.89 O HETATM 787 O HOH 12 31.763 3.726 1.918 1.00 23.07 O HETATM 788 O HOH 13 2.290 -6.770 0.109 1.00 24.16 O HETATM 789 O HOH 14 23.226 -9.965 17.328 1.00 42.75 O HETATM 790 O HOH 15 7.452 -12.326 14.136 1.00 36.17 O HETATM 791 O HOH 16 23.156 -6.041 11.039 1.00 36.00 O HETATM 792 O HOH 17 6.015 5.932 13.788 1.00 45.85 O HETATM 793 O HOH 18 7.643 6.920 12.212 1.00 39.08 O HETATM 794 O HOH 19 5.488 5.722 8.897 1.00 30.84 O HETATM 795 O HOH 20 5.870 4.647 11.597 1.00 23.07 O HETATM 796 O HOH 21 17.502 -13.567 -4.564 1.00 29.28 O HETATM 797 O HOH 22 10.136 -3.047 -7.816 1.00 40.70 O HETATM 798 O HOH 23 13.724 -9.507 24.132 1.00 30.11 O HETATM 799 O HOH 24 15.389 4.246 5.689 1.00 13.97 O HETATM 800 O HOH 25 14.548 2.208 -5.370 1.00 28.37 O HETATM 801 O HOH 26 17.545 -0.186 -0.972 1.00 18.31 O HETATM 802 O HOH 27 21.291 -14.631 6.677 1.00 27.61 O HETATM 803 O HOH 28 12.460 3.793 5.993 1.00 16.36 O HETATM 804 O HOH 29 23.452 -14.524 4.450 1.00 37.26 O HETATM 805 O HOH 30 2.970 2.935 6.855 1.00 34.52 O HETATM 806 O HOH 31 5.506 1.527 18.962 1.00 35.46 O HETATM 807 O HOH 32 20.413 3.202 15.152 1.00 35.73 O HETATM 808 O HOH 33 9.185 -4.306 21.807 1.00 28.29 O HETATM 809 O HOH 34 -2.534 0.869 2.570 1.00 46.25 O HETATM 810 O HOH 35 21.833 -17.500 1.030 1.00 27.50 O HETATM 811 O HOH 36 29.217 1.682 8.374 1.00 33.88 O HETATM 812 O HOH 37 11.137 -8.251 22.319 1.00 29.01 O HETATM 813 O HOH 38 25.194 5.514 1.216 1.00 23.61 O HETATM 814 O HOH 39 -1.403 -4.809 10.639 1.00 43.30 O HETATM 815 O HOH 40 8.702 -9.072 -4.913 1.00 18.54 O HETATM 816 O HOH 41 31.854 2.228 -0.819 1.00 24.83 O HETATM 817 O HOH 42 -0.300 2.127 8.232 1.00 41.73 O HETATM 818 O HOH 43 28.762 0.820 0.000 1.00 18.43 O HETATM 819 O HOH 44 15.629 -15.404 9.933 1.00 28.69 O HETATM 820 O HOH 45 22.494 -10.603 -4.478 1.00 46.66 O HETATM 821 O HOH 46 15.065 9.504 11.400 1.00 44.59 O HETATM 822 O HOH 47 10.133 -7.072 -6.058 1.00 23.81 O HETATM 823 O HOH 48 25.816 -3.040 -3.905 1.00 32.39 O HETATM 824 O HOH 49 -2.485 -3.026 5.158 1.00 46.20 O HETATM 825 O HOH 50 4.405 1.417 16.581 1.00 33.14 O HETATM 826 O HOH 51 19.004 -5.805 -1.935 1.00 26.98 O HETATM 827 O HOH 52 18.499 1.391 -7.442 1.00 33.82 O HETATM 828 O HOH 53 21.476 0.837 15.488 1.00 29.22 O HETATM 829 O HOH 54 13.571 -3.652 -10.043 1.00 46.93 O HETATM 830 O HOH 55 15.665 -11.268 -4.452 1.00 40.24 O HETATM 831 O HOH 56 7.449 5.827 8.420 1.00 46.03 O HETATM 832 O HOH 57 21.426 5.265 12.845 1.00 28.33 O HETATM 833 O HOH 58 22.986 -4.968 15.229 1.00 37.81 O HETATM 834 O HOH 59 21.374 -2.851 9.953 1.00 15.74 O HETATM 835 O HOH 60 37.291 -1.301 9.391 1.00 34.43 O HETATM 836 O HOH 61 -1.305 -6.973 5.768 1.00 30.53 O HETATM 837 O HOH 62 23.317 -3.162 -5.681 1.00 37.47 O HETATM 838 O HOH 63 8.781 6.032 14.557 1.00 41.25 O HETATM 839 O HOH 64 17.263 -16.772 7.988 1.00 28.54 O HETATM 840 O HOH 65 15.053 1.785 -10.068 1.00 38.02 O HETATM 841 O HOH 66 12.702 4.910 14.697 1.00 37.60 O HETATM 842 O HOH 67 0.095 -0.538 12.457 1.00 35.85 O HETATM 843 O HOH 68 28.547 -4.760 9.178 1.00 40.99 O HETATM 844 O HOH 69 7.729 3.993 6.089 1.00 20.38 O HETATM 845 O HOH 70 12.409 -12.302 18.490 1.00 35.95 O HETATM 846 O HOH 71 14.806 3.612 13.043 1.00 28.26 O HETATM 847 O HOH 72 16.845 2.749 14.470 1.00 32.03 O HETATM 848 O HOH 73 23.847 -3.361 10.833 1.00 36.87 O HETATM 849 O HOH 74 -1.615 -4.150 0.644 1.00 35.96 O HETATM 850 O HOH 75 25.544 -14.028 6.823 1.00 38.30 O HETATM 851 O HOH 76 1.930 -0.417 14.698 1.00 40.49 O HETATM 852 O HOH 77 15.282 2.927 19.771 1.00 45.03 O HETATM 853 O HOH 78 30.865 -5.229 4.746 1.00 46.75 O HETATM 854 O HOH 79 20.598 -1.276 19.937 1.00 35.80 O HETATM 855 O HOH 80 23.500 -15.530 2.678 1.00 50.19 O HETATM 856 O HOH 81 23.221 -14.476 -4.589 1.00 34.11 O HETATM 857 O HOH 82 27.521 -11.919 7.978 1.00 45.50 O HETATM 858 O HOH 83 8.719 -2.502 25.702 1.00 32.66 O HETATM 859 O HOH 84 17.642 -11.876 18.545 1.00 35.98 O HETATM 860 O HOH 85 24.582 -7.139 13.351 1.00 50.55 O HETATM 861 O HOH 86 22.558 -6.157 19.594 1.00 38.70 O HETATM 862 O HOH 87 20.984 -6.628 -1.014 1.00 34.21 O HETATM 863 O HOH 88 23.224 -3.378 13.434 1.00 42.56 O HETATM 864 O HOH 89 17.115 4.158 16.252 1.00 50.66 O HETATM 865 O HOH 90 21.171 0.825 18.332 1.00 31.21 O HETATM 866 O HOH 91 19.732 -5.995 -4.832 1.00 47.80 O HETATM 867 O HOH 92 19.585 -12.866 -5.414 1.00 45.28 O HETATM 868 O HOH 93 15.289 -9.656 -6.568 1.00 36.67 O HETATM 869 O HOH 94 35.467 -3.985 7.134 1.00 47.86 O HETATM 870 O HOH 95 5.486 -6.286 -4.004 1.00 27.34 O HETATM 871 O HOH 96 9.610 -1.523 23.070 1.00 34.52 O HETATM 872 O HOH 97 26.237 -7.563 -3.342 1.00 47.19 O HETATM 873 O HOH 98 33.738 -11.080 10.114 1.00 53.73 O HETATM 874 O HOH 99 5.503 6.767 11.344 1.00 37.87 O HETATM 875 O HOH 100 21.405 -10.379 19.087 1.00 38.19 O HETATM 876 O HOH 101 15.968 -13.102 16.560 1.00 40.88 O HETATM 877 O HOH 102 13.133 5.590 17.131 1.00 41.49 O HETATM 878 O HOH 103 19.614 -17.304 8.260 1.00 43.46 O HETATM 879 O HOH 104 8.612 0.833 23.422 1.00 43.41 O HETATM 880 O HOH 105 22.878 -15.092 8.768 1.00 41.28 O HETATM 881 O HOH 106 23.456 -1.580 15.101 1.00 30.14 O HETATM 882 O HOH 107 29.910 1.313 11.026 1.00 39.50 O HETATM 883 O HOH 108 0.138 -2.772 15.665 1.00 47.23 O HETATM 884 O HOH 109 -0.999 3.683 5.383 1.00 43.02 O HETATM 885 O HOH 110 23.676 2.665 15.225 1.00 44.88 O HETATM 886 O HOH 111 4.616 -14.612 -12.957 1.00 34.07 O HETATM 887 O HOH 112 1.628 -15.332 -11.527 1.00 41.61 O HETATM 888 O HOH 113 5.799 -4.925 -13.849 1.00 44.89 O HETATM 889 O HOH 114 6.885 -8.158 -2.757 1.00 17.08 O HETATM 890 O HOH 115 2.044 -11.494 -7.260 1.00 23.64 O HETATM 891 O HOH 116 2.952 -5.833 -3.498 1.00 33.70 O HETATM 892 O HOH 117 10.945 -17.460 10.308 1.00 36.67 O HETATM 893 O HOH 118 4.156 -7.055 -6.291 1.00 44.28 O HETATM 894 N GLU A 119 6.971 -7.445 -13.078 1.00 0.24 N HETATM 895 CA GLU A 119 7.578 -8.699 -13.515 1.00 0.07 C HETATM 896 C GLU A 119 7.801 -9.645 -12.330 1.00 0.23 C HETATM 897 O GLU A 119 7.501 -10.848 -12.407 1.00 -0.39 O HETATM 898 N GLU A 119 8.355 -9.112 -11.246 1.00 -0.26 N HETATM 899 CA GLU A 119 8.473 -9.900 -10.028 1.00 0.13 C HETATM 900 C GLU A 119 7.093 -10.129 -9.425 1.00 0.20 C HETATM 901 O GLU A 119 6.223 -9.260 -9.474 1.00 -0.39 O HETATM 902 N GLU A 119 6.901 -11.309 -8.862 1.00 -0.26 N HETATM 903 CA GLU A 119 5.684 -11.605 -8.142 1.00 0.13 C HETATM 904 C GLU A 119 5.816 -11.009 -6.747 1.00 0.20 C HETATM 905 O GLU A 119 6.922 -10.774 -6.262 1.00 -0.39 O HETATM 906 N GLU A 119 4.677 -10.770 -6.117 1.00 -0.26 N HETATM 907 CA GLU A 119 4.656 -10.350 -4.718 1.00 0.13 C HETATM 908 C GLU A 119 5.254 -11.419 -3.812 1.00 0.20 C HETATM 909 O GLU A 119 4.955 -12.616 -3.941 1.00 -0.39 O HETATM 910 N GLU A 119 6.097 -10.971 -2.874 1.00 -0.26 N HETATM 911 CA GLU A 119 6.771 -11.822 -1.895 1.00 0.13 C HETATM 912 C GLU A 119 6.449 -11.341 -0.486 1.00 0.20 C HETATM 913 O GLU A 119 6.824 -10.234 -0.109 1.00 -0.39 O HETATM 914 N GLU A 119 5.740 -12.177 0.281 1.00 -0.26 N HETATM 915 CA GLU A 119 5.398 -11.910 1.681 1.00 0.13 C HETATM 916 C GLU A 119 5.860 -13.111 2.497 1.00 0.20 C HETATM 917 O GLU A 119 5.458 -14.259 2.212 1.00 -0.39 O HETATM 918 N GLU A 119 6.726 -12.865 3.480 1.00 -0.26 N HETATM 919 CA GLU A 119 7.288 -13.880 4.375 1.00 0.13 C HETATM 920 C GLU A 119 6.774 -13.615 5.789 1.00 0.20 C HETATM 921 O GLU A 119 6.958 -12.508 6.315 1.00 -0.39 O HETATM 922 N GLU A 119 6.195 -14.635 6.420 1.00 -0.26 N HETATM 923 CA GLU A 119 5.841 -14.559 7.839 1.00 0.13 C HETATM 924 C GLU A 119 7.016 -15.044 8.672 1.00 0.20 C HETATM 925 O GLU A 119 7.518 -16.156 8.462 1.00 -0.39 O HETATM 926 N GLU A 119 7.455 -14.213 9.614 1.00 -0.26 N HETATM 927 CA GLU A 119 8.563 -14.578 10.466 1.00 0.13 C HETATM 928 C GLU A 119 8.032 -15.135 11.775 1.00 0.20 C HETATM 929 O GLU A 119 7.096 -14.587 12.359 1.00 -0.39 O HETATM 930 N GLU A 119 8.650 -16.214 12.239 1.00 -0.26 N HETATM 931 CA GLU A 119 8.257 -16.850 13.506 1.00 0.16 C HETATM 932 CB GLU A 119 8.904 -18.225 13.629 1.00 0.12 C HETATM 933 OG GLU A 119 10.312 -18.066 13.575 1.00 -0.27 O HETATM 934 P GLU A 119 11.098 -19.464 13.499 1.00 0.20 P HETATM 935 O1P GLU A 119 10.847 -20.147 12.054 1.00 -0.55 O HETATM 936 O2P GLU A 119 10.574 -20.424 14.682 1.00 -0.55 O HETATM 937 O3P GLU A 119 12.667 -19.149 13.690 1.00 -0.55 O HETATM 938 H83 GLU A 119 8.571 -18.867 12.800 1.00 0.07 H HETATM 939 H84 GLU A 119 8.619 -18.685 14.587 1.00 0.07 H HETATM 940 C GLU A 119 8.693 -15.972 14.682 1.00 0.21 C HETATM 941 O GLU A 119 9.686 -15.262 14.564 1.00 -0.39 O HETATM 942 N GLU A 119 7.984 -16.021 15.810 1.00 -0.27 N HETATM 943 CA GLU A 119 8.438 -15.289 16.996 1.00 0.11 C HETATM 944 C GLU A 119 9.079 -16.254 18.002 1.00 0.06 C HETATM 945 O GLU A 119 8.919 -17.474 17.909 1.00 -0.57 O HETATM 946 OXT GLU A 119 9.773 -15.838 18.934 1.00 -0.57 O HETATM 947 CB GLU A 119 7.292 -14.505 17.652 1.00 0.04 C HETATM 948 CG GLU A 119 7.778 -13.584 18.779 1.00 0.04 C HETATM 949 OD1 GLU A 119 8.230 -14.120 19.811 1.00 -0.57 O HETATM 950 OD2 GLU A 119 7.731 -12.337 18.632 1.00 -0.57 O HETATM 951 H87 GLU A 119 6.569 -15.221 18.069 1.00 0.05 H HETATM 952 H88 GLU A 119 6.799 -13.892 16.883 1.00 0.05 H HETATM 953 H86 GLU A 119 9.204 -14.566 16.677 1.00 0.07 H HETATM 954 H85 GLU A 119 7.141 -16.558 15.847 1.00 0.19 H HETATM 955 H82 GLU A 119 7.163 -16.964 13.526 1.00 0.08 H HETATM 956 H81 GLU A 119 9.404 -16.606 11.712 1.00 0.19 H HETATM 957 CB GLU A 119 9.463 -13.373 10.709 1.00 -0.01 C HETATM 958 CG GLU A 119 10.138 -12.791 9.469 1.00 -0.04 C HETATM 959 CD1 GLU A 119 10.939 -11.541 9.872 1.00 -0.06 C HETATM 960 H75 GLU A 119 11.428 -11.117 8.983 1.00 0.02 H HETATM 961 H76 GLU A 119 11.703 -11.818 10.613 1.00 0.02 H HETATM 962 H77 GLU A 119 10.259 -10.794 10.308 1.00 0.02 H HETATM 963 CD2 GLU A 119 11.042 -13.811 8.778 1.00 -0.06 C HETATM 964 H78 GLU A 119 10.450 -14.695 8.499 1.00 0.02 H HETATM 965 H79 GLU A 119 11.848 -14.111 9.464 1.00 0.02 H HETATM 966 H80 GLU A 119 11.478 -13.361 7.874 1.00 0.02 H HETATM 967 H74 GLU A 119 9.355 -12.492 8.757 1.00 0.03 H HETATM 968 H72 GLU A 119 10.252 -13.677 11.412 1.00 0.03 H HETATM 969 H73 GLU A 119 8.851 -12.580 11.164 1.00 0.03 H HETATM 970 H71 GLU A 119 9.154 -15.359 9.965 1.00 0.08 H HETATM 971 H70 GLU A 119 7.012 -13.324 9.734 1.00 0.19 H HETATM 972 CB GLU A 119 4.589 -15.392 8.147 1.00 -0.01 C HETATM 973 CG1 GLU A 119 4.206 -15.268 9.614 1.00 -0.06 C HETATM 974 H64 GLU A 119 3.308 -15.872 9.811 1.00 0.02 H HETATM 975 H65 GLU A 119 3.998 -14.214 9.851 1.00 0.02 H HETATM 976 H66 GLU A 119 5.035 -15.628 10.241 1.00 0.02 H HETATM 977 CG2 GLU A 119 3.435 -14.989 7.259 1.00 -0.06 C HETATM 978 H67 GLU A 119 3.733 -15.086 6.205 1.00 0.02 H HETATM 979 H68 GLU A 119 3.159 -13.945 7.468 1.00 0.02 H HETATM 980 H69 GLU A 119 2.573 -15.643 7.458 1.00 0.02 H HETATM 981 H63 GLU A 119 4.824 -16.447 7.943 1.00 0.03 H HETATM 982 H62 GLU A 119 5.632 -13.510 8.095 1.00 0.08 H HETATM 983 H61 GLU A 119 5.997 -15.473 5.912 1.00 0.19 H HETATM 984 CB GLU A 119 8.830 -13.832 4.395 1.00 -0.00 C HETATM 985 CG1 GLU A 119 9.422 -14.220 3.038 1.00 -0.05 C HETATM 986 CD1 GLU A 119 9.211 -15.699 2.642 1.00 -0.06 C HETATM 987 H58 GLU A 119 9.667 -15.884 1.658 1.00 0.02 H HETATM 988 H59 GLU A 119 8.134 -15.915 2.593 1.00 0.02 H HETATM 989 H60 GLU A 119 9.682 -16.350 3.393 1.00 0.02 H HETATM 990 H53 GLU A 119 10.504 -14.024 3.067 1.00 0.03 H HETATM 991 H54 GLU A 119 8.956 -13.589 2.267 1.00 0.03 H HETATM 992 CG2 GLU A 119 9.380 -14.725 5.512 1.00 -0.06 C HETATM 993 H55 GLU A 119 8.938 -14.424 6.473 1.00 0.02 H HETATM 994 H56 GLU A 119 10.474 -14.618 5.562 1.00 0.02 H HETATM 995 H57 GLU A 119 9.123 -15.774 5.303 1.00 0.02 H HETATM 996 H52 GLU A 119 9.133 -12.796 4.609 1.00 0.03 H HETATM 997 H51 GLU A 119 6.963 -14.876 4.041 1.00 0.08 H HETATM 998 H50 GLU A 119 7.014 -11.917 3.617 1.00 0.19 H HETATM 999 CB GLU A 119 3.885 -11.663 1.859 1.00 -0.00 C HETATM 1000 CG1 GLU A 119 3.421 -10.456 1.021 1.00 -0.05 C HETATM 1001 CD1 GLU A 119 1.885 -10.266 0.983 1.00 -0.06 C HETATM 1002 H47 GLU A 119 1.639 -9.388 0.367 1.00 0.02 H HETATM 1003 H48 GLU A 119 1.509 -10.114 2.005 1.00 0.02 H HETATM 1004 H49 GLU A 119 1.415 -11.161 0.549 1.00 0.02 H HETATM 1005 H42 GLU A 119 3.778 -10.594 -0.010 1.00 0.03 H HETATM 1006 H43 GLU A 119 3.871 -9.547 1.446 1.00 0.03 H HETATM 1007 CG2 GLU A 119 3.552 -11.480 3.333 1.00 -0.06 C HETATM 1008 H44 GLU A 119 3.897 -12.358 3.899 1.00 0.02 H HETATM 1009 H45 GLU A 119 2.464 -11.371 3.452 1.00 0.02 H HETATM 1010 H46 GLU A 119 4.055 -10.579 3.713 1.00 0.02 H HETATM 1011 H41 GLU A 119 3.348 -12.552 1.497 1.00 0.03 H HETATM 1012 H40 GLU A 119 5.938 -11.013 2.019 1.00 0.08 H HETATM 1013 H39 GLU A 119 5.425 -13.035 -0.125 1.00 0.19 H HETATM 1014 CB GLU A 119 8.282 -11.813 -2.140 1.00 -0.01 C HETATM 1015 CG GLU A 119 8.673 -12.516 -3.427 1.00 -0.02 C HETATM 1016 CD GLU A 119 10.151 -12.445 -3.671 1.00 0.06 C HETATM 1017 NE GLU A 119 10.578 -11.098 -4.032 1.00 -0.27 N HETATM 1018 CZ GLU A 119 11.841 -10.745 -4.221 1.00 0.29 C HETATM 1019 NH1 GLU A 119 12.811 -11.630 -4.043 1.00 -0.28 N HETATM 1020 H35 GLU A 119 13.793 -11.355 -4.190 1.00 0.26 H HETATM 1021 H36 GLU A 119 12.583 -12.593 -3.757 1.00 0.26 H HETATM 1022 NH2 GLU A 119 12.142 -9.484 -4.545 1.00 -0.28 N HETATM 1023 H37 GLU A 119 11.390 -8.794 -4.684 1.00 0.26 H HETATM 1024 H38 GLU A 119 13.126 -9.202 -4.656 1.00 0.26 H HETATM 1025 H34 GLU A 119 9.852 -10.376 -4.147 1.00 0.26 H HETATM 1026 H32 GLU A 119 10.410 -13.132 -4.490 1.00 0.07 H HETATM 1027 H33 GLU A 119 10.678 -12.752 -2.755 1.00 0.07 H HETATM 1028 H30 GLU A 119 8.150 -12.037 -4.268 1.00 0.03 H HETATM 1029 H31 GLU A 119 8.373 -13.572 -3.362 1.00 0.03 H HETATM 1030 H28 GLU A 119 8.778 -12.319 -1.298 1.00 0.03 H HETATM 1031 H29 GLU A 119 8.623 -10.769 -2.192 1.00 0.03 H HETATM 1032 H27 GLU A 119 6.403 -12.852 -2.008 1.00 0.08 H HETATM 1033 H26 GLU A 119 6.278 -9.988 -2.841 1.00 0.19 H HETATM 1034 CB GLU A 119 3.221 -10.064 -4.295 1.00 -0.00 C HETATM 1035 CG GLU A 119 3.084 -9.416 -2.952 1.00 0.00 C HETATM 1036 CD GLU A 119 1.652 -8.994 -2.661 1.00 0.04 C HETATM 1037 OE1 GLU A 119 0.729 -9.719 -3.064 1.00 -0.57 O HETATM 1038 OE2 GLU A 119 1.466 -7.939 -2.027 1.00 -0.57 O HETATM 1039 H24 GLU A 119 3.729 -8.525 -2.921 1.00 0.04 H HETATM 1040 H25 GLU A 119 3.407 -10.130 -2.180 1.00 0.04 H HETATM 1041 H22 GLU A 119 2.673 -11.018 -4.273 1.00 0.03 H HETATM 1042 H23 GLU A 119 2.768 -9.398 -5.045 1.00 0.03 H HETATM 1043 H21 GLU A 119 5.250 -9.430 -4.617 1.00 0.08 H HETATM 1044 H20 GLU A 119 3.813 -10.879 -6.609 1.00 0.19 H HETATM 1045 CB GLU A 119 5.454 -13.105 -8.052 1.00 -0.00 C HETATM 1046 CG GLU A 119 5.343 -13.777 -9.397 1.00 0.00 C HETATM 1047 CD GLU A 119 4.535 -15.035 -9.371 1.00 0.04 C HETATM 1048 OE1 GLU A 119 4.214 -15.522 -8.274 1.00 -0.57 O HETATM 1049 OE2 GLU A 119 4.208 -15.536 -10.473 1.00 -0.57 O HETATM 1050 H18 GLU A 119 6.356 -14.021 -9.749 1.00 0.04 H HETATM 1051 H19 GLU A 119 4.871 -13.074 -10.099 1.00 0.04 H HETATM 1052 H16 GLU A 119 4.521 -13.282 -7.496 1.00 0.03 H HETATM 1053 H17 GLU A 119 6.297 -13.555 -7.506 1.00 0.03 H HETATM 1054 H15 GLU A 119 4.831 -11.144 -8.661 1.00 0.08 H HETATM 1055 H14 GLU A 119 7.611 -12.010 -8.936 1.00 0.19 H HETATM 1056 CB GLU A 119 9.375 -9.216 -9.013 1.00 -0.02 C HETATM 1057 H11 GLU A 119 9.443 -9.836 -8.107 1.00 0.03 H HETATM 1058 H12 GLU A 119 8.956 -8.232 -8.754 1.00 0.03 H HETATM 1059 H13 GLU A 119 10.379 -9.085 -9.444 1.00 0.03 H HETATM 1060 H10 GLU A 119 8.913 -10.875 -10.284 1.00 0.08 H HETATM 1061 H9 GLU A 119 8.691 -8.170 -11.267 1.00 0.19 H HETATM 1062 CB GLU A 119 8.899 -8.421 -14.235 1.00 0.02 C HETATM 1063 CG GLU A 119 9.781 -7.404 -13.524 1.00 0.01 C HETATM 1064 CD GLU A 119 11.217 -7.871 -13.398 1.00 0.04 C HETATM 1065 OE1 GLU A 119 11.745 -8.437 -14.379 1.00 -0.57 O HETATM 1066 OE2 GLU A 119 11.813 -7.684 -12.315 1.00 -0.57 O HETATM 1067 H7 GLU A 119 9.377 -7.230 -12.516 1.00 0.04 H HETATM 1068 H8 GLU A 119 9.764 -6.463 -14.094 1.00 0.04 H HETATM 1069 H5 GLU A 119 8.672 -8.040 -15.242 1.00 0.04 H HETATM 1070 H6 GLU A 119 9.456 -9.366 -14.317 1.00 0.04 H HETATM 1071 H4 GLU A 119 6.892 -9.188 -14.222 1.00 0.11 H HETATM 1072 H1 GLU A 119 6.835 -6.842 -13.874 1.00 0.20 H HETATM 1073 H2 GLU A 119 7.578 -6.992 -12.413 1.00 0.20 H HETATM 1074 H3 GLU A 119 6.081 -7.636 -12.645 1.00 0.20 H CONECT 1 2 5 6 7 CONECT 5 1 CONECT 6 1 CONECT 7 1 CONECT 199 200 207 208 209 CONECT 207 199 CONECT 208 199 CONECT 209 199 CONECT 894 895 1072 1073 1074 CONECT 895 894 896 1062 1071 CONECT 896 895 897 898 CONECT 897 896 CONECT 898 896 899 1061 CONECT 899 898 900 1056 1060 CONECT 900 899 901 902 CONECT 901 900 CONECT 902 900 903 1055 CONECT 903 902 904 1045 1054 CONECT 904 903 905 906 CONECT 905 904 CONECT 906 904 907 1044 CONECT 907 906 908 1034 1043 CONECT 908 907 909 910 CONECT 909 908 CONECT 910 908 911 1033 CONECT 911 910 912 1014 1032 CONECT 912 911 913 914 CONECT 913 912 CONECT 914 912 915 1013 CONECT 915 914 916 999 1012 CONECT 916 915 917 918 CONECT 917 916 CONECT 918 916 919 998 CONECT 919 918 920 984 997 CONECT 920 919 921 922 CONECT 921 920 CONECT 922 920 923 983 CONECT 923 922 924 972 982 CONECT 924 923 925 926 CONECT 925 924 CONECT 926 924 927 971 CONECT 927 926 928 957 970 CONECT 928 927 929 930 CONECT 929 928 CONECT 930 928 931 956 CONECT 931 930 932 940 955 CONECT 932 931 933 938 939 CONECT 933 932 934 CONECT 934 933 935 936 937 CONECT 935 934 CONECT 936 934 CONECT 937 934 CONECT 938 932 CONECT 939 932 CONECT 940 931 941 942 CONECT 941 940 CONECT 942 940 943 954 CONECT 943 942 944 947 953 CONECT 944 943 945 946 CONECT 945 944 CONECT 946 944 CONECT 947 943 948 951 952 CONECT 948 947 949 950 CONECT 949 948 CONECT 950 948 CONECT 951 947 CONECT 952 947 CONECT 953 943 CONECT 954 942 CONECT 955 931 CONECT 956 930 CONECT 957 927 958 968 969 CONECT 958 957 959 963 967 CONECT 959 958 960 961 962 CONECT 960 959 CONECT 961 959 CONECT 962 959 CONECT 963 958 964 965 966 CONECT 964 963 CONECT 965 963 CONECT 966 963 CONECT 967 958 CONECT 968 957 CONECT 969 957 CONECT 970 927 CONECT 971 926 CONECT 972 923 973 977 981 CONECT 973 972 974 975 976 CONECT 974 973 CONECT 975 973 CONECT 976 973 CONECT 977 972 978 979 980 CONECT 978 977 CONECT 979 977 CONECT 980 977 CONECT 981 972 CONECT 982 923 CONECT 983 922 CONECT 984 919 985 992 996 CONECT 985 984 986 990 991 CONECT 986 985 987 988 989 CONECT 987 986 CONECT 988 986 CONECT 989 986 CONECT 990 985 CONECT 991 985 CONECT 992 984 993 994 995 CONECT 993 992 CONECT 994 992 CONECT 995 992 CONECT 996 984 CONECT 997 919 CONECT 998 918 CONECT 999 915 1000 1007 1011 CONECT 1000 999 1001 1005 1006 CONECT 1001 1000 1002 1003 1004 CONECT 1002 1001 CONECT 1003 1001 CONECT 1004 1001 CONECT 1005 1000 CONECT 1006 1000 CONECT 1007 999 1008 1009 1010 CONECT 1008 1007 CONECT 1009 1007 CONECT 1010 1007 CONECT 1011 999 CONECT 1012 915 CONECT 1013 914 CONECT 1014 911 1015 1030 1031 CONECT 1015 1014 1016 1028 1029 CONECT 1016 1015 1017 1026 1027 CONECT 1017 1016 1018 1025 CONECT 1018 1017 1019 1022 CONECT 1019 1018 1020 1021 CONECT 1020 1019 CONECT 1021 1019 CONECT 1022 1018 1023 1024 CONECT 1023 1022 CONECT 1024 1022 CONECT 1025 1017 CONECT 1026 1016 CONECT 1027 1016 CONECT 1028 1015 CONECT 1029 1015 CONECT 1030 1014 CONECT 1031 1014 CONECT 1032 911 CONECT 1033 910 CONECT 1034 907 1035 1041 1042 CONECT 1035 1034 1036 1039 1040 CONECT 1036 1035 1037 1038 CONECT 1037 1036 CONECT 1038 1036 CONECT 1039 1035 CONECT 1040 1035 CONECT 1041 1034 CONECT 1042 1034 CONECT 1043 907 CONECT 1044 906 CONECT 1045 903 1046 1052 1053 CONECT 1046 1045 1047 1050 1051 CONECT 1047 1046 1048 1049 CONECT 1048 1047 CONECT 1049 1047 CONECT 1050 1046 CONECT 1051 1046 CONECT 1052 1045 CONECT 1053 1045 CONECT 1054 903 CONECT 1055 902 CONECT 1056 899 1057 1058 1059 CONECT 1057 1056 CONECT 1058 1056 CONECT 1059 1056 CONECT 1060 899 CONECT 1061 898 CONECT 1062 895 1063 1069 1070 CONECT 1063 1062 1064 1067 1068 CONECT 1064 1063 1065 1066 CONECT 1065 1064 CONECT 1066 1064 CONECT 1067 1063 CONECT 1068 1063 CONECT 1069 1062 CONECT 1070 1062 CONECT 1071 895 CONECT 1072 894 CONECT 1073 894 CONECT 1074 894 MASTER 0 0 0 0 0 0 0 0 1072 2 189 7 END
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Entry Information
PDB ID
6uyy
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
K39-acetylated SUMO1
Ligand Name
17-mer
EC.Number
E.C.-.-.-.-
Resolution
1.6(Å)
Affinity (Kd/Ki/IC50)
Kd=1.9uM
Release Year
2019
Protein/NA Sequence
Check fasta file
Primary Reference
(2020) Structure Vol. 28: pp. 157-168.e5
Ligand Properties
Formula
C
5
4
H
9
6
N
1
4
O
2
4
P
Molecular Weight
1356.390
Exact Mass
1355.650
No. of atoms
189
No. of bonds
188
Polar Surface Area
654.66
LOGP Value
2.24 (
Computed with XLOGP3
)
-2.47 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 11
No. of Hydrogen Bond Acceptors: 23
No. of Rotatable Bonds: 50
No. of Nitrogen and Oxygen Atoms: 38
No. of Rings: 0
Canonical SMILES
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)COP(O)(O)O)CC(C)C)C(C)C)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])C)CCC(=O)O)CCC(=O)O)CCC[NH+]=C(N)N)C
InChI String
InChI=1S/C54H95N14O24P/c1-10-26(7)41(52(86)68-42(27(8)11-2)51(85)66-40(25(5)6)50(84)63-33(21-24(3)4)48(82)65-35(23-92-93(89,90)91)49(83)64-34(53(87)88)22-39(75)76)67-47(81)30(13-12-20-58-54(56)57)61-46(80)32(16-19-38(73)74)62-45(79)31(15-18-37(71)72)60-43(77)28(9)59-44(78)29(55)14-17-36(69)70/h24-35,40-42,89-91,93H,10-23,55H2,1-9H3,(H,59,78)(H,60,77)(H,61,80)(H,62,79)(H,63,84)(H,64,83)(H,65,82)(H,66,85)(H,67,81)(H,68,86)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,87,88)(H4,56,57,58)/p+2/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,40-,41-,42-/m0/s1
Links to External Databases
RCSB PDB
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PDBsum
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Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
P63165
Entrez Gene ID
NCBI Entrez Gene ID:
7341
ASD
Information of known allosteric effects of PDB entries
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