Browse entries in the PDBbind-CN Database
HEADER 3PLU_COMPLEX COMPND 3PLU_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 74 HIS MET ILE GLU VAL VAL VAL ASN ASP ARG LEU GLY LYS SEQRES 2 A 74 LYS VAL ARG VAL LYS CYS LEU GLY GLU ASP SER VAL GLY SEQRES 3 A 74 ASP PHE LYS LYS VAL LEU SER LEU GLN ILE GLY THR GLN SEQRES 4 A 74 PRO ASN LYS ILE VAL LEU GLN LYS GLY GLY SER VAL LEU SEQRES 5 A 74 LYS ASP HIS ILE SER LEU GLU ASP TYR GLU VAL HIS ASP SEQRES 6 A 74 GLN THR ASN LEU GLU LEU TYR TYR LEU HET LEU A 207 274 ATOM 1 N HIS A 0 7.380 -7.742 -15.025 1.00 21.27 N ATOM 2 CA HIS A 0 6.835 -6.367 -14.787 1.00 20.42 C ATOM 3 C HIS A 0 6.797 -6.015 -13.295 1.00 19.60 C ATOM 4 O HIS A 0 6.024 -5.160 -12.864 1.00 19.54 O ATOM 5 CB HIS A 0 5.435 -6.228 -15.392 1.00 21.19 C ATOM 6 CG HIS A 0 5.368 -6.555 -16.852 1.00 22.55 C ATOM 7 ND1 HIS A 0 5.923 -5.747 -17.822 1.00 23.69 N ATOM 8 CD2 HIS A 0 4.802 -7.597 -17.506 1.00 24.03 C ATOM 9 CE1 HIS A 0 5.708 -6.282 -19.011 1.00 24.32 C ATOM 10 NE2 HIS A 0 5.031 -7.405 -18.848 1.00 24.56 N ATOM 11 HA HIS A 0 7.510 -5.666 -15.279 1.00 0.00 H ATOM 12 HB2 HIS A 0 4.762 -6.900 -14.859 1.00 0.00 H ATOM 13 HB3 HIS A 0 5.103 -5.199 -15.255 1.00 0.00 H ATOM 14 HD2 HIS A 0 4.266 -8.431 -17.054 1.00 0.00 H ATOM 15 HE1 HIS A 0 6.034 -5.867 -19.965 1.00 0.00 H ATOM 16 HN3 HIS A 0 6.780 -8.440 -14.541 1.00 0.00 H ATOM 17 HN2 HIS A 0 8.349 -7.799 -14.652 1.00 0.00 H ATOM 18 HN1 HIS A 0 7.388 -7.938 -16.046 1.00 0.00 H ATOM 19 N MET A 1 7.639 -6.678 -12.511 1.00 18.44 N ATOM 20 CA MET A 1 7.638 -6.479 -11.067 1.00 18.02 C ATOM 21 C MET A 1 8.032 -5.059 -10.700 1.00 16.52 C ATOM 22 O MET A 1 8.981 -4.501 -11.257 1.00 16.94 O ATOM 23 CB MET A 1 8.605 -7.451 -10.402 1.00 17.97 C ATOM 24 CG MET A 1 8.520 -7.457 -8.881 1.00 19.30 C ATOM 25 SD MET A 1 9.903 -8.327 -8.137 1.00 22.64 S ATOM 26 CE MET A 1 11.169 -7.052 -8.164 1.00 24.00 C ATOM 27 HA MET A 1 6.623 -6.661 -10.713 1.00 0.00 H ATOM 28 HB2 MET A 1 8.386 -8.456 -10.763 1.00 0.00 H ATOM 29 HB3 MET A 1 9.620 -7.177 -10.689 1.00 0.00 H ATOM 30 HG2 MET A 1 7.593 -7.946 -8.581 1.00 0.00 H ATOM 31 HG3 MET A 1 8.518 -6.427 -8.524 1.00 0.00 H ATOM 32 HE1 MET A 1 11.352 -6.745 -9.194 1.00 0.00 H ATOM 33 HE2 MET A 1 10.831 -6.194 -7.582 1.00 0.00 H ATOM 34 HE3 MET A 1 12.089 -7.446 -7.732 1.00 0.00 H ATOM 35 H MET A 1 8.310 -7.350 -12.934 1.00 0.00 H ATOM 36 N ILE A 2 7.292 -4.484 -9.753 1.00 15.04 N ATOM 37 CA ILE A 2 7.704 -3.242 -9.111 1.00 14.41 C ATOM 38 C ILE A 2 7.818 -3.485 -7.613 1.00 13.60 C ATOM 39 O ILE A 2 7.217 -4.426 -7.089 1.00 13.54 O ATOM 40 CB ILE A 2 6.732 -2.065 -9.398 1.00 14.56 C ATOM 41 CG1 ILE A 2 5.317 -2.368 -8.875 1.00 15.02 C ATOM 42 CG2 ILE A 2 6.759 -1.704 -10.902 1.00 15.40 C ATOM 43 CD1 ILE A 2 4.392 -1.162 -8.842 1.00 15.46 C ATOM 44 HA ILE A 2 8.668 -2.948 -9.526 1.00 0.00 H ATOM 45 HB ILE A 2 7.069 -1.184 -8.852 1.00 0.00 H ATOM 46 HG12 ILE A 2 4.869 -3.125 -9.519 1.00 0.00 H ATOM 47 HG13 ILE A 2 5.404 -2.760 -7.862 1.00 0.00 H ATOM 48 HD11 ILE A 2 4.817 -0.398 -8.191 1.00 0.00 H ATOM 49 HD12 ILE A 2 4.282 -0.763 -9.850 1.00 0.00 H ATOM 50 HD13 ILE A 2 3.417 -1.464 -8.461 1.00 0.00 H ATOM 51 HG21 ILE A 2 7.770 -1.410 -11.186 1.00 0.00 H ATOM 52 HG22 ILE A 2 6.453 -2.571 -11.488 1.00 0.00 H ATOM 53 HG23 ILE A 2 6.073 -0.878 -11.088 1.00 0.00 H ATOM 54 H ILE A 2 6.399 -4.932 -9.465 1.00 0.00 H ATOM 55 N GLU A 3 8.587 -2.641 -6.932 1.00 12.71 N ATOM 56 CA GLU A 3 8.727 -2.743 -5.487 1.00 12.37 C ATOM 57 C GLU A 3 8.298 -1.439 -4.848 1.00 11.44 C ATOM 58 O GLU A 3 8.903 -0.392 -5.079 1.00 11.93 O ATOM 59 CB GLU A 3 10.160 -3.095 -5.107 1.00 12.90 C ATOM 60 CG GLU A 3 10.341 -3.487 -3.654 1.00 15.01 C ATOM 61 CD GLU A 3 11.784 -3.794 -3.349 1.00 18.38 C ATOM 62 OE1 GLU A 3 12.088 -4.969 -3.065 1.00 20.43 O ATOM 63 OE2 GLU A 3 12.613 -2.861 -3.423 1.00 20.43 O ATOM 64 HA GLU A 3 8.085 -3.544 -5.119 1.00 0.00 H ATOM 65 HB2 GLU A 3 10.483 -3.930 -5.729 1.00 0.00 H ATOM 66 HB3 GLU A 3 10.790 -2.228 -5.308 1.00 0.00 H ATOM 67 HG2 GLU A 3 10.010 -2.665 -3.020 1.00 0.00 H ATOM 68 HG3 GLU A 3 9.737 -4.370 -3.446 1.00 0.00 H ATOM 69 H GLU A 3 9.099 -1.893 -7.442 1.00 0.00 H ATOM 70 N VAL A 4 7.239 -1.517 -4.052 1.00 10.77 N ATOM 71 CA VAL A 4 6.648 -0.348 -3.423 1.00 10.41 C ATOM 72 C VAL A 4 7.144 -0.256 -1.988 1.00 10.08 C ATOM 73 O VAL A 4 7.239 -1.263 -1.298 1.00 10.49 O ATOM 74 CB VAL A 4 5.112 -0.421 -3.484 1.00 10.58 C ATOM 75 CG1 VAL A 4 4.485 0.729 -2.720 1.00 12.00 C ATOM 76 CG2 VAL A 4 4.662 -0.414 -4.938 1.00 11.21 C ATOM 77 HA VAL A 4 6.950 0.552 -3.959 1.00 0.00 H ATOM 78 HB VAL A 4 4.782 -1.347 -3.013 1.00 0.00 H ATOM 79 HG11 VAL A 4 4.797 0.684 -1.677 1.00 0.00 H ATOM 80 HG12 VAL A 4 4.809 1.673 -3.157 1.00 0.00 H ATOM 81 HG13 VAL A 4 3.399 0.654 -2.779 1.00 0.00 H ATOM 82 HG21 VAL A 4 5.002 0.504 -5.418 1.00 0.00 H ATOM 83 HG22 VAL A 4 5.088 -1.275 -5.453 1.00 0.00 H ATOM 84 HG23 VAL A 4 3.574 -0.466 -4.981 1.00 0.00 H ATOM 85 H VAL A 4 6.816 -2.450 -3.872 1.00 0.00 H ATOM 86 N VAL A 5 7.470 0.956 -1.551 1.00 9.45 N ATOM 87 CA VAL A 5 8.018 1.172 -0.217 1.00 9.62 C ATOM 88 C VAL A 5 6.940 1.725 0.700 1.00 9.37 C ATOM 89 O VAL A 5 6.388 2.788 0.454 1.00 9.63 O ATOM 90 CB VAL A 5 9.226 2.135 -0.252 1.00 9.72 C ATOM 91 CG1 VAL A 5 9.856 2.230 1.135 1.00 10.36 C ATOM 92 CG2 VAL A 5 10.251 1.672 -1.296 1.00 10.31 C ATOM 93 HA VAL A 5 8.365 0.212 0.165 1.00 0.00 H ATOM 94 HB VAL A 5 8.882 3.128 -0.541 1.00 0.00 H ATOM 95 HG11 VAL A 5 9.117 2.605 1.843 1.00 0.00 H ATOM 96 HG12 VAL A 5 10.193 1.242 1.448 1.00 0.00 H ATOM 97 HG13 VAL A 5 10.706 2.911 1.100 1.00 0.00 H ATOM 98 HG21 VAL A 5 10.601 0.672 -1.041 1.00 0.00 H ATOM 99 HG22 VAL A 5 9.783 1.654 -2.280 1.00 0.00 H ATOM 100 HG23 VAL A 5 11.094 2.362 -1.306 1.00 0.00 H ATOM 101 H VAL A 5 7.330 1.774 -2.178 1.00 0.00 H ATOM 102 N VAL A 6 6.630 0.972 1.749 1.00 8.67 N ATOM 103 CA VAL A 6 5.573 1.347 2.665 1.00 8.78 C ATOM 104 C VAL A 6 6.194 1.805 3.984 1.00 8.64 C ATOM 105 O VAL A 6 7.005 1.089 4.586 1.00 9.14 O ATOM 106 CB VAL A 6 4.625 0.155 2.882 1.00 8.60 C ATOM 107 CG1 VAL A 6 3.520 0.510 3.861 1.00 9.34 C ATOM 108 CG2 VAL A 6 4.032 -0.309 1.545 1.00 10.02 C ATOM 109 HA VAL A 6 4.991 2.169 2.249 1.00 0.00 H ATOM 110 HB VAL A 6 5.203 -0.665 3.309 1.00 0.00 H ATOM 111 HG11 VAL A 6 3.960 0.786 4.819 1.00 0.00 H ATOM 112 HG12 VAL A 6 2.944 1.348 3.469 1.00 0.00 H ATOM 113 HG13 VAL A 6 2.865 -0.351 3.995 1.00 0.00 H ATOM 114 HG21 VAL A 6 3.474 0.511 1.093 1.00 0.00 H ATOM 115 HG22 VAL A 6 4.838 -0.613 0.878 1.00 0.00 H ATOM 116 HG23 VAL A 6 3.364 -1.153 1.719 1.00 0.00 H ATOM 117 H VAL A 6 7.159 0.092 1.917 1.00 0.00 H ATOM 118 N ASN A 7 5.803 3.005 4.424 1.00 8.84 N ATOM 119 CA ASN A 7 6.433 3.692 5.550 1.00 9.31 C ATOM 120 C ASN A 7 5.451 3.834 6.698 1.00 9.13 C ATOM 121 O ASN A 7 4.384 4.417 6.513 1.00 8.92 O ATOM 122 CB ASN A 7 6.871 5.083 5.088 1.00 9.77 C ATOM 123 CG ASN A 7 7.842 5.030 3.927 1.00 10.86 C ATOM 124 OD1 ASN A 7 9.031 4.860 4.126 1.00 13.65 O ATOM 125 ND2 ASN A 7 7.337 5.166 2.713 1.00 12.66 N ATOM 126 HA ASN A 7 7.292 3.114 5.892 1.00 0.00 H ATOM 127 HB2 ASN A 7 5.988 5.643 4.780 1.00 0.00 H ATOM 128 HB3 ASN A 7 7.351 5.594 5.923 1.00 0.00 H ATOM 129 HD22 ASN A 7 6.315 5.310 2.588 1.00 0.00 H ATOM 130 HD21 ASN A 7 7.962 5.129 1.883 1.00 0.00 H ATOM 131 H ASN A 7 5.010 3.474 3.941 1.00 0.00 H ATOM 132 N ASP A 8 5.797 3.306 7.872 1.00 9.53 N ATOM 133 CA ASP A 8 4.848 3.332 8.985 1.00 10.31 C ATOM 134 C ASP A 8 5.172 4.421 10.011 1.00 10.48 C ATOM 135 O ASP A 8 6.163 5.141 9.883 1.00 10.43 O ATOM 136 CB ASP A 8 4.622 1.926 9.612 1.00 11.01 C ATOM 137 CG ASP A 8 5.692 1.516 10.619 1.00 12.15 C ATOM 138 OD1 ASP A 8 6.556 2.339 10.991 1.00 11.36 O ATOM 139 OD2 ASP A 8 5.655 0.341 11.058 1.00 15.62 O ATOM 140 HA ASP A 8 3.883 3.615 8.564 1.00 0.00 H ATOM 141 HB2 ASP A 8 3.657 1.927 10.119 1.00 0.00 H ATOM 142 HB3 ASP A 8 4.608 1.190 8.808 1.00 0.00 H ATOM 143 H ASP A 8 6.737 2.878 7.996 1.00 0.00 H ATOM 144 N ARG A 9 4.318 4.549 11.018 1.00 10.81 N ATOM 145 CA ARG A 9 4.410 5.667 11.945 1.00 11.58 C ATOM 146 C ARG A 9 5.432 5.439 13.065 1.00 11.43 C ATOM 147 O ARG A 9 5.524 6.236 14.000 1.00 11.72 O ATOM 148 CB ARG A 9 3.019 6.022 12.484 1.00 12.18 C ATOM 149 CG ARG A 9 2.071 6.589 11.416 1.00 13.35 C ATOM 150 CD ARG A 9 2.597 7.886 10.789 1.00 15.47 C ATOM 151 NE ARG A 9 2.512 9.021 11.708 1.00 17.40 N ATOM 152 CZ ARG A 9 2.833 10.274 11.392 1.00 18.51 C ATOM 153 NH1 ARG A 9 3.282 10.571 10.180 1.00 19.25 N ATOM 154 NH2 ARG A 9 2.713 11.237 12.302 1.00 20.25 N ATOM 155 HA ARG A 9 4.790 6.524 11.389 1.00 0.00 H ATOM 156 HB2 ARG A 9 2.570 5.120 12.900 1.00 0.00 H ATOM 157 HB3 ARG A 9 3.134 6.766 13.273 1.00 0.00 H ATOM 158 HG2 ARG A 9 1.947 5.845 10.629 1.00 0.00 H ATOM 159 HG3 ARG A 9 1.105 6.791 11.878 1.00 0.00 H ATOM 160 HD2 ARG A 9 2.008 8.110 9.900 1.00 0.00 H ATOM 161 HD3 ARG A 9 3.640 7.741 10.506 1.00 0.00 H ATOM 162 HE ARG A 9 2.178 8.836 12.675 1.00 0.00 H ATOM 163 HH12 ARG A 9 3.530 11.553 9.943 1.00 0.00 H ATOM 164 HH11 ARG A 9 3.386 9.822 9.466 1.00 0.00 H ATOM 165 HH22 ARG A 9 2.963 12.217 12.058 1.00 0.00 H ATOM 166 HH21 ARG A 9 2.369 11.010 13.257 1.00 0.00 H ATOM 167 H ARG A 9 3.570 3.838 11.147 1.00 0.00 H ATOM 168 N LEU A 10 6.198 4.353 12.947 1.00 11.64 N ATOM 169 CA LEU A 10 7.396 4.143 13.766 1.00 11.94 C ATOM 170 C LEU A 10 8.674 4.192 12.921 1.00 11.53 C ATOM 171 O LEU A 10 9.758 3.832 13.389 1.00 11.56 O ATOM 172 CB LEU A 10 7.303 2.838 14.563 1.00 12.24 C ATOM 173 CG LEU A 10 6.250 2.843 15.676 1.00 13.70 C ATOM 174 CD1 LEU A 10 6.082 1.449 16.258 1.00 16.31 C ATOM 175 CD2 LEU A 10 6.585 3.852 16.775 1.00 15.18 C ATOM 176 HA LEU A 10 7.449 4.964 14.481 1.00 0.00 H ATOM 177 HB2 LEU A 10 7.061 2.033 13.870 1.00 0.00 H ATOM 178 HB3 LEU A 10 8.276 2.646 15.016 1.00 0.00 H ATOM 179 HG LEU A 10 5.305 3.152 15.230 1.00 0.00 H ATOM 180 HD21 LEU A 10 7.548 3.599 17.217 1.00 0.00 H ATOM 181 HD22 LEU A 10 6.633 4.853 16.345 1.00 0.00 H ATOM 182 HD23 LEU A 10 5.812 3.821 17.543 1.00 0.00 H ATOM 183 HD11 LEU A 10 5.763 0.764 15.472 1.00 0.00 H ATOM 184 HD12 LEU A 10 7.033 1.112 16.671 1.00 0.00 H ATOM 185 HD13 LEU A 10 5.330 1.474 17.047 1.00 0.00 H ATOM 186 H LEU A 10 5.936 3.629 12.248 1.00 0.00 H ATOM 187 N GLY A 11 8.540 4.626 11.672 1.00 11.12 N ATOM 188 CA GLY A 11 9.696 4.790 10.792 1.00 11.87 C ATOM 189 C GLY A 11 10.176 3.516 10.129 1.00 12.39 C ATOM 190 O GLY A 11 11.267 3.486 9.546 1.00 12.67 O ATOM 191 HA3 GLY A 11 10.517 5.195 11.383 1.00 0.00 H ATOM 192 HA2 GLY A 11 9.429 5.500 10.009 1.00 0.00 H ATOM 193 H GLY A 11 7.591 4.854 11.312 1.00 0.00 H ATOM 194 N LYS A 12 9.365 2.461 10.199 1.00 12.43 N ATOM 195 CA LYS A 12 9.709 1.216 9.513 1.00 12.92 C ATOM 196 C LYS A 12 9.366 1.317 8.039 1.00 12.65 C ATOM 197 O LYS A 12 8.264 1.746 7.674 1.00 13.19 O ATOM 198 CB LYS A 12 9.015 0.013 10.152 1.00 13.77 C ATOM 199 CG LYS A 12 9.420 -0.243 11.605 1.00 15.73 C ATOM 200 CD LYS A 12 10.895 -0.562 11.745 1.00 18.11 C ATOM 201 HA LYS A 12 10.784 1.062 9.613 1.00 0.00 H ATOM 202 HB2 LYS A 12 7.939 0.182 10.121 1.00 0.00 H ATOM 203 HB3 LYS A 12 9.259 -0.874 9.567 1.00 0.00 H ATOM 204 HG2 LYS A 12 9.196 0.647 12.193 1.00 0.00 H ATOM 205 HG3 LYS A 12 8.842 -1.084 11.987 1.00 0.00 H ATOM 206 HD2 LYS A 12 11.129 -1.456 11.167 1.00 0.00 H ATOM 207 HD3 LYS A 12 11.484 0.277 11.373 1.00 0.00 H ATOM 208 H LYS A 12 8.482 2.523 10.745 1.00 0.00 H ATOM 209 N LYS A 13 10.338 0.961 7.202 1.00 12.88 N ATOM 210 CA LYS A 13 10.137 0.828 5.762 1.00 13.01 C ATOM 211 C LYS A 13 9.974 -0.642 5.425 1.00 12.32 C ATOM 212 O LYS A 13 10.801 -1.472 5.808 1.00 12.73 O ATOM 213 CB LYS A 13 11.321 1.401 4.975 1.00 14.00 C ATOM 214 CG LYS A 13 11.324 2.904 4.858 1.00 14.76 C ATOM 215 CD LYS A 13 12.409 3.400 3.906 1.00 14.88 C ATOM 216 CE LYS A 13 12.350 4.908 3.795 1.00 17.28 C ATOM 217 NZ LYS A 13 13.595 5.489 3.240 1.00 18.31 N ATOM 218 HA LYS A 13 9.245 1.388 5.483 1.00 0.00 H ATOM 219 HB2 LYS A 13 12.241 1.096 5.473 1.00 0.00 H ATOM 220 HB3 LYS A 13 11.297 0.981 3.970 1.00 0.00 H ATOM 221 HG2 LYS A 13 10.353 3.231 4.486 1.00 0.00 H ATOM 222 HG3 LYS A 13 11.497 3.334 5.845 1.00 0.00 H ATOM 223 HD2 LYS A 13 13.387 3.104 4.286 1.00 0.00 H ATOM 224 HD3 LYS A 13 12.255 2.959 2.921 1.00 0.00 H ATOM 225 HE2 LYS A 13 12.183 5.325 4.788 1.00 0.00 H ATOM 226 HE3 LYS A 13 11.518 5.178 3.144 1.00 0.00 H ATOM 227 HZ1 LYS A 13 14.395 5.245 3.858 1.00 0.00 H ATOM 228 HZ2 LYS A 13 13.761 5.105 2.288 1.00 0.00 H ATOM 229 HZ3 LYS A 13 13.499 6.523 3.186 1.00 0.00 H ATOM 230 H LYS A 13 11.283 0.769 7.591 1.00 0.00 H ATOM 231 N VAL A 14 8.902 -0.943 4.700 1.00 10.91 N ATOM 232 CA VAL A 14 8.597 -2.297 4.274 1.00 10.94 C ATOM 233 C VAL A 14 8.475 -2.276 2.754 1.00 10.59 C ATOM 234 O VAL A 14 7.674 -1.526 2.199 1.00 10.97 O ATOM 235 CB VAL A 14 7.280 -2.797 4.914 1.00 10.64 C ATOM 236 CG1 VAL A 14 6.903 -4.168 4.373 1.00 11.18 C ATOM 237 CG2 VAL A 14 7.396 -2.846 6.434 1.00 12.48 C ATOM 238 HA VAL A 14 9.386 -2.979 4.591 1.00 0.00 H ATOM 239 HB VAL A 14 6.493 -2.090 4.651 1.00 0.00 H ATOM 240 HG11 VAL A 14 6.768 -4.107 3.293 1.00 0.00 H ATOM 241 HG12 VAL A 14 7.697 -4.878 4.602 1.00 0.00 H ATOM 242 HG13 VAL A 14 5.974 -4.498 4.838 1.00 0.00 H ATOM 243 HG21 VAL A 14 8.202 -3.525 6.714 1.00 0.00 H ATOM 244 HG22 VAL A 14 7.613 -1.847 6.813 1.00 0.00 H ATOM 245 HG23 VAL A 14 6.456 -3.201 6.858 1.00 0.00 H ATOM 246 H VAL A 14 8.254 -0.177 4.426 1.00 0.00 H ATOM 247 N ARG A 15 9.278 -3.098 2.094 1.00 10.63 N ATOM 248 CA ARG A 15 9.268 -3.169 0.639 1.00 11.13 C ATOM 249 C ARG A 15 8.408 -4.331 0.168 1.00 11.07 C ATOM 250 O ARG A 15 8.584 -5.455 0.625 1.00 11.54 O ATOM 251 CB ARG A 15 10.696 -3.283 0.109 1.00 11.95 C ATOM 252 CG ARG A 15 11.516 -2.044 0.380 1.00 14.33 C ATOM 253 CD ARG A 15 12.992 -2.275 0.150 1.00 17.55 C ATOM 254 NE ARG A 15 13.717 -1.035 0.391 1.00 20.12 N ATOM 255 CZ ARG A 15 13.927 -0.102 -0.532 1.00 21.72 C ATOM 256 NH1 ARG A 15 13.492 -0.276 -1.775 1.00 21.93 N ATOM 257 NH2 ARG A 15 14.587 1.001 -0.213 1.00 23.42 N ATOM 258 HA ARG A 15 8.832 -2.252 0.242 1.00 0.00 H ATOM 259 HB2 ARG A 15 11.180 -4.134 0.588 1.00 0.00 H ATOM 260 HB3 ARG A 15 10.657 -3.448 -0.968 1.00 0.00 H ATOM 261 HG2 ARG A 15 11.178 -1.247 -0.282 1.00 0.00 H ATOM 262 HG3 ARG A 15 11.365 -1.742 1.416 1.00 0.00 H ATOM 263 HD2 ARG A 15 13.154 -2.598 -0.878 1.00 0.00 H ATOM 264 HD3 ARG A 15 13.351 -3.045 0.832 1.00 0.00 H ATOM 265 HE ARG A 15 14.094 -0.869 1.346 1.00 0.00 H ATOM 266 HH12 ARG A 15 13.660 0.458 -2.492 1.00 0.00 H ATOM 267 HH11 ARG A 15 12.984 -1.146 -2.031 1.00 0.00 H ATOM 268 HH22 ARG A 15 14.754 1.734 -0.932 1.00 0.00 H ATOM 269 HH21 ARG A 15 14.939 1.135 0.757 1.00 0.00 H ATOM 270 H ARG A 15 9.931 -3.707 2.627 1.00 0.00 H ATOM 271 N VAL A 16 7.461 -4.039 -0.721 1.00 10.25 N ATOM 272 CA VAL A 16 6.498 -5.040 -1.185 1.00 10.97 C ATOM 273 C VAL A 16 6.615 -5.176 -2.698 1.00 11.03 C ATOM 274 O VAL A 16 6.400 -4.212 -3.446 1.00 10.95 O ATOM 275 CB VAL A 16 5.039 -4.681 -0.786 1.00 11.20 C ATOM 276 CG1 VAL A 16 4.063 -5.782 -1.207 1.00 11.58 C ATOM 277 CG2 VAL A 16 4.927 -4.415 0.718 1.00 11.56 C ATOM 278 HA VAL A 16 6.733 -5.989 -0.703 1.00 0.00 H ATOM 279 HB VAL A 16 4.771 -3.767 -1.316 1.00 0.00 H ATOM 280 HG11 VAL A 16 4.107 -5.910 -2.289 1.00 0.00 H ATOM 281 HG12 VAL A 16 4.338 -6.716 -0.717 1.00 0.00 H ATOM 282 HG13 VAL A 16 3.052 -5.501 -0.914 1.00 0.00 H ATOM 283 HG21 VAL A 16 5.229 -5.307 1.267 1.00 0.00 H ATOM 284 HG22 VAL A 16 5.577 -3.583 0.988 1.00 0.00 H ATOM 285 HG23 VAL A 16 3.895 -4.167 0.966 1.00 0.00 H ATOM 286 H VAL A 16 7.403 -3.071 -1.097 1.00 0.00 H ATOM 287 N LYS A 17 6.977 -6.375 -3.143 1.00 11.59 N ATOM 288 CA LYS A 17 7.052 -6.660 -4.571 1.00 12.52 C ATOM 289 C LYS A 17 5.643 -6.950 -5.082 1.00 12.34 C ATOM 290 O LYS A 17 4.889 -7.684 -4.446 1.00 12.66 O ATOM 291 CB LYS A 17 7.993 -7.843 -4.822 1.00 12.73 C ATOM 292 CG LYS A 17 9.453 -7.551 -4.489 1.00 13.93 C ATOM 293 CD LYS A 17 10.287 -8.834 -4.455 1.00 14.22 C ATOM 294 CE LYS A 17 11.754 -8.555 -4.170 1.00 16.23 C ATOM 295 NZ LYS A 17 11.958 -7.908 -2.851 1.00 15.96 N ATOM 296 HA LYS A 17 7.455 -5.802 -5.109 1.00 0.00 H ATOM 297 HB2 LYS A 17 7.662 -8.682 -4.210 1.00 0.00 H ATOM 298 HB3 LYS A 17 7.929 -8.116 -5.875 1.00 0.00 H ATOM 299 HG2 LYS A 17 9.862 -6.882 -5.246 1.00 0.00 H ATOM 300 HG3 LYS A 17 9.505 -7.069 -3.513 1.00 0.00 H ATOM 301 HD2 LYS A 17 9.895 -9.488 -3.676 1.00 0.00 H ATOM 302 HD3 LYS A 17 10.205 -9.333 -5.421 1.00 0.00 H ATOM 303 HE2 LYS A 17 12.144 -7.898 -4.947 1.00 0.00 H ATOM 304 HE3 LYS A 17 12.300 -9.498 -4.186 1.00 0.00 H ATOM 305 HZ1 LYS A 17 11.447 -7.003 -2.828 1.00 0.00 H ATOM 306 HZ2 LYS A 17 11.596 -8.531 -2.101 1.00 0.00 H ATOM 307 HZ3 LYS A 17 12.973 -7.738 -2.703 1.00 0.00 H ATOM 308 H LYS A 17 7.211 -7.124 -2.460 1.00 0.00 H ATOM 309 N CYS A 18 5.286 -6.349 -6.212 1.00 12.39 N ATOM 310 CA CYS A 18 3.915 -6.409 -6.721 1.00 13.31 C ATOM 311 C CYS A 18 3.893 -6.021 -8.201 1.00 13.60 C ATOM 312 O CYS A 18 4.949 -5.898 -8.828 1.00 13.81 O ATOM 313 CB CYS A 18 3.004 -5.485 -5.896 1.00 13.53 C ATOM 314 SG CYS A 18 3.527 -3.754 -5.887 1.00 14.32 S ATOM 315 HA CYS A 18 3.540 -7.428 -6.627 1.00 0.00 H ATOM 316 HB2 CYS A 18 2.991 -5.845 -4.867 1.00 0.00 H ATOM 317 HB3 CYS A 18 1.997 -5.537 -6.310 1.00 0.00 H ATOM 318 HG CYS A 18 4.795 -3.661 -5.351 1.00 0.00 H ATOM 319 H CYS A 18 6.002 -5.820 -6.751 1.00 0.00 H ATOM 320 N LEU A 19 2.692 -5.844 -8.748 1.00 14.28 N ATOM 321 CA LEU A 19 2.513 -5.365 -10.120 1.00 14.78 C ATOM 322 C LEU A 19 1.708 -4.076 -10.126 1.00 15.02 C ATOM 323 O LEU A 19 0.778 -3.916 -9.335 1.00 14.85 O ATOM 324 CB LEU A 19 1.789 -6.414 -10.972 1.00 15.38 C ATOM 325 CG LEU A 19 2.369 -7.824 -11.101 1.00 16.02 C ATOM 326 CD1 LEU A 19 1.383 -8.713 -11.865 1.00 17.03 C ATOM 327 CD2 LEU A 19 3.738 -7.813 -11.776 1.00 16.99 C ATOM 328 HA LEU A 19 3.500 -5.182 -10.544 1.00 0.00 H ATOM 329 HB2 LEU A 19 0.787 -6.522 -10.556 1.00 0.00 H ATOM 330 HB3 LEU A 19 1.720 -6.008 -11.981 1.00 0.00 H ATOM 331 HG LEU A 19 2.516 -8.231 -10.101 1.00 0.00 H ATOM 332 HD21 LEU A 19 3.646 -7.387 -12.775 1.00 0.00 H ATOM 333 HD22 LEU A 19 4.428 -7.211 -11.185 1.00 0.00 H ATOM 334 HD23 LEU A 19 4.114 -8.833 -11.848 1.00 0.00 H ATOM 335 HD11 LEU A 19 0.439 -8.756 -11.322 1.00 0.00 H ATOM 336 HD12 LEU A 19 1.214 -8.296 -12.858 1.00 0.00 H ATOM 337 HD13 LEU A 19 1.797 -9.717 -11.956 1.00 0.00 H ATOM 338 H LEU A 19 1.848 -6.054 -8.178 1.00 0.00 H ATOM 339 N GLY A 20 2.061 -3.165 -11.028 1.00 15.41 N ATOM 340 CA GLY A 20 1.315 -1.919 -11.204 1.00 16.41 C ATOM 341 C GLY A 20 -0.164 -2.159 -11.463 1.00 17.21 C ATOM 342 O GLY A 20 -1.011 -1.353 -11.074 1.00 17.42 O ATOM 343 HA3 GLY A 20 1.735 -1.376 -12.051 1.00 0.00 H ATOM 344 HA2 GLY A 20 1.419 -1.318 -10.301 1.00 0.00 H ATOM 345 H GLY A 20 2.893 -3.344 -11.626 1.00 0.00 H ATOM 346 N GLU A 21 -0.472 -3.280 -12.113 1.00 17.97 N ATOM 347 CA GLU A 21 -1.857 -3.633 -12.442 1.00 18.90 C ATOM 348 C GLU A 21 -2.670 -4.123 -11.236 1.00 18.47 C ATOM 349 O GLU A 21 -3.898 -4.230 -11.324 1.00 18.69 O ATOM 350 CB GLU A 21 -1.913 -4.653 -13.593 1.00 19.29 C ATOM 351 CG GLU A 21 -1.241 -6.003 -13.319 1.00 20.95 C ATOM 352 CD GLU A 21 -1.229 -6.919 -14.539 1.00 23.01 C ATOM 353 OE1 GLU A 21 -1.335 -8.149 -14.355 1.00 25.54 O ATOM 354 OE2 GLU A 21 -1.107 -6.410 -15.678 1.00 25.31 O ATOM 355 HA GLU A 21 -2.329 -2.707 -12.770 1.00 0.00 H ATOM 356 HB2 GLU A 21 -2.962 -4.841 -13.823 1.00 0.00 H ATOM 357 HB3 GLU A 21 -1.427 -4.207 -14.460 1.00 0.00 H ATOM 358 HG2 GLU A 21 -0.212 -5.823 -13.009 1.00 0.00 H ATOM 359 HG3 GLU A 21 -1.780 -6.503 -12.514 1.00 0.00 H ATOM 360 H GLU A 21 0.293 -3.925 -12.396 1.00 0.00 H ATOM 361 N ASP A 22 -1.993 -4.426 -10.123 1.00 17.83 N ATOM 362 CA ASP A 22 -2.682 -4.865 -8.901 1.00 17.20 C ATOM 363 C ASP A 22 -3.577 -3.760 -8.372 1.00 16.66 C ATOM 364 O ASP A 22 -3.211 -2.583 -8.417 1.00 16.28 O ATOM 365 CB ASP A 22 -1.689 -5.198 -7.780 1.00 17.04 C ATOM 366 CG ASP A 22 -0.847 -6.432 -8.053 1.00 17.71 C ATOM 367 OD1 ASP A 22 -1.187 -7.238 -8.953 1.00 18.66 O ATOM 368 OD2 ASP A 22 0.164 -6.601 -7.330 1.00 16.97 O ATOM 369 HA ASP A 22 -3.257 -5.750 -9.172 1.00 0.00 H ATOM 370 HB2 ASP A 22 -1.020 -4.347 -7.649 1.00 0.00 H ATOM 371 HB3 ASP A 22 -2.251 -5.362 -6.860 1.00 0.00 H ATOM 372 H ASP A 22 -0.956 -4.349 -10.122 1.00 0.00 H ATOM 373 N SER A 23 -4.736 -4.137 -7.845 1.00 16.17 N ATOM 374 CA SER A 23 -5.578 -3.180 -7.143 1.00 15.75 C ATOM 375 C SER A 23 -4.926 -2.815 -5.813 1.00 14.82 C ATOM 376 O SER A 23 -4.130 -3.582 -5.264 1.00 14.57 O ATOM 377 CB SER A 23 -6.972 -3.755 -6.899 1.00 16.20 C ATOM 378 OG SER A 23 -6.932 -4.820 -5.967 1.00 17.49 O ATOM 379 HA SER A 23 -5.683 -2.287 -7.760 1.00 0.00 H ATOM 380 HB2 SER A 23 -7.375 -4.123 -7.843 1.00 0.00 H ATOM 381 HB3 SER A 23 -7.619 -2.968 -6.512 1.00 0.00 H ATOM 382 HG SER A 23 -7.847 -5.171 -5.830 1.00 0.00 H ATOM 383 H SER A 23 -5.045 -5.126 -7.935 1.00 0.00 H ATOM 384 N VAL A 24 -5.265 -1.639 -5.301 1.00 14.06 N ATOM 385 CA VAL A 24 -4.832 -1.237 -3.964 1.00 13.42 C ATOM 386 C VAL A 24 -5.281 -2.289 -2.931 1.00 13.26 C ATOM 387 O VAL A 24 -4.532 -2.644 -2.020 1.00 13.15 O ATOM 388 CB VAL A 24 -5.345 0.186 -3.620 1.00 13.32 C ATOM 389 CG1 VAL A 24 -5.232 0.468 -2.122 1.00 12.89 C ATOM 390 CG2 VAL A 24 -4.594 1.238 -4.443 1.00 12.84 C ATOM 391 HA VAL A 24 -3.743 -1.189 -3.937 1.00 0.00 H ATOM 392 HB VAL A 24 -6.402 0.241 -3.881 1.00 0.00 H ATOM 393 HG11 VAL A 24 -5.828 -0.259 -1.571 1.00 0.00 H ATOM 394 HG12 VAL A 24 -4.188 0.391 -1.817 1.00 0.00 H ATOM 395 HG13 VAL A 24 -5.600 1.473 -1.914 1.00 0.00 H ATOM 396 HG21 VAL A 24 -3.529 1.180 -4.219 1.00 0.00 H ATOM 397 HG22 VAL A 24 -4.754 1.049 -5.505 1.00 0.00 H ATOM 398 HG23 VAL A 24 -4.967 2.230 -4.189 1.00 0.00 H ATOM 399 H VAL A 24 -5.851 -0.989 -5.863 1.00 0.00 H ATOM 400 N GLY A 25 -6.491 -2.816 -3.114 1.00 13.53 N ATOM 401 CA GLY A 25 -7.016 -3.851 -2.226 1.00 13.86 C ATOM 402 C GLY A 25 -6.151 -5.093 -2.186 1.00 14.15 C ATOM 403 O GLY A 25 -5.862 -5.631 -1.110 1.00 14.49 O ATOM 404 HA3 GLY A 25 -8.011 -4.132 -2.570 1.00 0.00 H ATOM 405 HA2 GLY A 25 -7.084 -3.442 -1.218 1.00 0.00 H ATOM 406 H GLY A 25 -7.075 -2.483 -3.907 1.00 0.00 H ATOM 407 N ASP A 26 -5.724 -5.542 -3.364 1.00 14.40 N ATOM 408 CA ASP A 26 -4.876 -6.729 -3.450 1.00 14.80 C ATOM 409 C ASP A 26 -3.464 -6.445 -2.948 1.00 13.96 C ATOM 410 O ASP A 26 -2.826 -7.303 -2.337 1.00 14.18 O ATOM 411 CB ASP A 26 -4.871 -7.301 -4.869 1.00 15.78 C ATOM 412 CG ASP A 26 -6.160 -8.043 -5.206 1.00 18.31 C ATOM 413 OD1 ASP A 26 -7.008 -8.233 -4.307 1.00 19.85 O ATOM 414 OD2 ASP A 26 -6.318 -8.439 -6.374 1.00 21.30 O ATOM 415 HA ASP A 26 -5.300 -7.489 -2.794 1.00 0.00 H ATOM 416 HB2 ASP A 26 -4.745 -6.481 -5.576 1.00 0.00 H ATOM 417 HB3 ASP A 26 -4.034 -7.993 -4.964 1.00 0.00 H ATOM 418 H ASP A 26 -5.997 -5.042 -4.234 1.00 0.00 H ATOM 419 N PHE A 27 -2.984 -5.227 -3.187 1.00 13.01 N ATOM 420 CA PHE A 27 -1.715 -4.806 -2.593 1.00 12.36 C ATOM 421 C PHE A 27 -1.774 -4.894 -1.058 1.00 12.07 C ATOM 422 O PHE A 27 -0.853 -5.402 -0.419 1.00 12.19 O ATOM 423 CB PHE A 27 -1.330 -3.398 -3.052 1.00 11.87 C ATOM 424 CG PHE A 27 -0.041 -2.913 -2.457 1.00 10.44 C ATOM 425 CD1 PHE A 27 1.179 -3.304 -2.996 1.00 10.35 C ATOM 426 CD2 PHE A 27 -0.044 -2.087 -1.342 1.00 10.18 C ATOM 427 CE1 PHE A 27 2.373 -2.865 -2.437 1.00 9.91 C ATOM 428 CE2 PHE A 27 1.148 -1.647 -0.770 1.00 10.08 C ATOM 429 CZ PHE A 27 2.360 -2.029 -1.319 1.00 10.25 C ATOM 430 HA PHE A 27 -0.939 -5.489 -2.939 1.00 0.00 H ATOM 431 HB2 PHE A 27 -1.231 -3.402 -4.137 1.00 0.00 H ATOM 432 HB3 PHE A 27 -2.125 -2.710 -2.764 1.00 0.00 H ATOM 433 HD2 PHE A 27 -0.994 -1.777 -0.907 1.00 0.00 H ATOM 434 HE2 PHE A 27 1.126 -1.003 0.109 1.00 0.00 H ATOM 435 HZ PHE A 27 3.296 -1.680 -0.882 1.00 0.00 H ATOM 436 HE1 PHE A 27 3.323 -3.174 -2.873 1.00 0.00 H ATOM 437 HD1 PHE A 27 1.199 -3.961 -3.865 1.00 0.00 H ATOM 438 H PHE A 27 -3.513 -4.572 -3.798 1.00 0.00 H ATOM 439 N LYS A 28 -2.871 -4.415 -0.479 1.00 12.21 N ATOM 440 CA LYS A 28 -3.078 -4.522 0.967 1.00 12.38 C ATOM 441 C LYS A 28 -3.100 -5.955 1.481 1.00 12.46 C ATOM 442 O LYS A 28 -2.610 -6.213 2.572 1.00 11.55 O ATOM 443 CB LYS A 28 -4.362 -3.820 1.380 1.00 12.99 C ATOM 444 CG LYS A 28 -4.283 -2.317 1.358 1.00 14.28 C ATOM 445 CD LYS A 28 -5.611 -1.775 1.835 1.00 16.38 C ATOM 446 CE LYS A 28 -5.655 -0.275 1.840 1.00 17.62 C ATOM 447 NZ LYS A 28 -7.045 0.179 2.159 1.00 18.19 N ATOM 448 HA LYS A 28 -2.216 -4.034 1.421 1.00 0.00 H ATOM 449 HB2 LYS A 28 -5.155 -4.130 0.699 1.00 0.00 H ATOM 450 HB3 LYS A 28 -4.612 -4.134 2.394 1.00 0.00 H ATOM 451 HG2 LYS A 28 -3.485 -1.978 2.019 1.00 0.00 H ATOM 452 HG3 LYS A 28 -4.084 -1.971 0.344 1.00 0.00 H ATOM 453 HD2 LYS A 28 -6.396 -2.145 1.176 1.00 0.00 H ATOM 454 HD3 LYS A 28 -5.790 -2.133 2.849 1.00 0.00 H ATOM 455 HE2 LYS A 28 -5.365 0.101 0.859 1.00 0.00 H ATOM 456 HE3 LYS A 28 -4.965 0.107 2.593 1.00 0.00 H ATOM 457 HZ1 LYS A 28 -7.701 -0.186 1.440 1.00 0.00 H ATOM 458 HZ2 LYS A 28 -7.320 -0.181 3.095 1.00 0.00 H ATOM 459 HZ3 LYS A 28 -7.077 1.219 2.163 1.00 0.00 H ATOM 460 H LYS A 28 -3.597 -3.955 -1.065 1.00 0.00 H ATOM 461 N LYS A 29 -3.672 -6.868 0.694 1.00 12.80 N ATOM 462 CA LYS A 29 -3.690 -8.287 1.057 1.00 13.48 C ATOM 463 C LYS A 29 -2.279 -8.854 1.173 1.00 13.06 C ATOM 464 O LYS A 29 -1.963 -9.526 2.152 1.00 13.21 O ATOM 465 CB LYS A 29 -4.497 -9.109 0.048 1.00 13.94 C ATOM 466 CG LYS A 29 -5.979 -8.834 0.080 1.00 16.17 C ATOM 467 CD LYS A 29 -6.722 -9.830 -0.799 1.00 19.26 C ATOM 468 CE LYS A 29 -8.221 -9.581 -0.759 1.00 21.19 C ATOM 469 NZ LYS A 29 -8.980 -10.666 -1.452 1.00 23.03 N ATOM 470 HA LYS A 29 -4.172 -8.358 2.032 1.00 0.00 H ATOM 471 HB2 LYS A 29 -4.128 -8.883 -0.952 1.00 0.00 H ATOM 472 HB3 LYS A 29 -4.339 -10.166 0.262 1.00 0.00 H ATOM 473 HG2 LYS A 29 -6.339 -8.921 1.105 1.00 0.00 H ATOM 474 HG3 LYS A 29 -6.165 -7.824 -0.285 1.00 0.00 H ATOM 475 HD2 LYS A 29 -6.371 -9.730 -1.826 1.00 0.00 H ATOM 476 HD3 LYS A 29 -6.519 -10.840 -0.444 1.00 0.00 H ATOM 477 HE2 LYS A 29 -8.435 -8.631 -1.249 1.00 0.00 H ATOM 478 HE3 LYS A 29 -8.544 -9.532 0.281 1.00 0.00 H ATOM 479 HZ1 LYS A 29 -8.682 -10.715 -2.447 1.00 0.00 H ATOM 480 HZ2 LYS A 29 -8.786 -11.575 -0.986 1.00 0.00 H ATOM 481 HZ3 LYS A 29 -9.998 -10.460 -1.403 1.00 0.00 H ATOM 482 H LYS A 29 -4.115 -6.565 -0.197 1.00 0.00 H ATOM 483 N VAL A 30 -1.430 -8.564 0.186 1.00 12.75 N ATOM 484 CA VAL A 30 -0.047 -9.052 0.210 1.00 12.66 C ATOM 485 C VAL A 30 0.739 -8.376 1.334 1.00 12.08 C ATOM 486 O VAL A 30 1.401 -9.046 2.125 1.00 12.47 O ATOM 487 CB VAL A 30 0.669 -8.873 -1.156 1.00 12.69 C ATOM 488 CG1 VAL A 30 2.149 -9.251 -1.056 1.00 13.88 C ATOM 489 CG2 VAL A 30 -0.025 -9.689 -2.256 1.00 13.43 C ATOM 490 HA VAL A 30 -0.086 -10.124 0.404 1.00 0.00 H ATOM 491 HB VAL A 30 0.606 -7.819 -1.426 1.00 0.00 H ATOM 492 HG11 VAL A 30 2.637 -8.612 -0.320 1.00 0.00 H ATOM 493 HG12 VAL A 30 2.237 -10.293 -0.750 1.00 0.00 H ATOM 494 HG13 VAL A 30 2.624 -9.115 -2.028 1.00 0.00 H ATOM 495 HG21 VAL A 30 -0.007 -10.746 -1.989 1.00 0.00 H ATOM 496 HG22 VAL A 30 -1.058 -9.356 -2.357 1.00 0.00 H ATOM 497 HG23 VAL A 30 0.499 -9.543 -3.200 1.00 0.00 H ATOM 498 H VAL A 30 -1.754 -7.983 -0.613 1.00 0.00 H ATOM 499 N LEU A 31 0.656 -7.050 1.416 1.00 11.34 N ATOM 500 CA LEU A 31 1.323 -6.331 2.487 1.00 10.93 C ATOM 501 C LEU A 31 0.938 -6.875 3.868 1.00 11.08 C ATOM 502 O LEU A 31 1.801 -7.084 4.724 1.00 11.17 O ATOM 503 CB LEU A 31 0.979 -4.843 2.389 1.00 11.30 C ATOM 504 CG LEU A 31 1.354 -3.940 3.569 1.00 9.98 C ATOM 505 CD1 LEU A 31 2.871 -3.808 3.788 1.00 8.93 C ATOM 506 CD2 LEU A 31 0.693 -2.579 3.391 1.00 10.23 C ATOM 507 HA LEU A 31 2.398 -6.472 2.373 1.00 0.00 H ATOM 508 HB2 LEU A 31 1.484 -4.450 1.506 1.00 0.00 H ATOM 509 HB3 LEU A 31 -0.100 -4.767 2.252 1.00 0.00 H ATOM 510 HG LEU A 31 0.979 -4.415 4.476 1.00 0.00 H ATOM 511 HD21 LEU A 31 1.038 -2.128 2.461 1.00 0.00 H ATOM 512 HD22 LEU A 31 -0.389 -2.704 3.356 1.00 0.00 H ATOM 513 HD23 LEU A 31 0.959 -1.935 4.229 1.00 0.00 H ATOM 514 HD11 LEU A 31 3.296 -4.793 3.984 1.00 0.00 H ATOM 515 HD12 LEU A 31 3.330 -3.384 2.895 1.00 0.00 H ATOM 516 HD13 LEU A 31 3.058 -3.154 4.640 1.00 0.00 H ATOM 517 H LEU A 31 0.108 -6.524 0.706 1.00 0.00 H ATOM 518 N SER A 32 -0.361 -7.087 4.078 1.00 11.52 N ATOM 519 CA SER A 32 -0.859 -7.546 5.374 1.00 11.99 C ATOM 520 C SER A 32 -0.260 -8.893 5.783 1.00 12.41 C ATOM 521 O SER A 32 0.101 -9.092 6.938 1.00 12.73 O ATOM 522 CB SER A 32 -2.393 -7.620 5.367 1.00 12.06 C ATOM 523 OG SER A 32 -2.969 -6.331 5.236 1.00 12.89 O ATOM 524 HA SER A 32 -0.541 -6.814 6.116 1.00 0.00 H ATOM 525 HB2 SER A 32 -2.732 -8.068 6.301 1.00 0.00 H ATOM 526 HB3 SER A 32 -2.715 -8.240 4.531 1.00 0.00 H ATOM 527 HG SER A 32 -2.669 -5.921 4.386 1.00 0.00 H ATOM 528 H SER A 32 -1.035 -6.922 3.303 1.00 0.00 H ATOM 529 N LEU A 33 -0.155 -9.819 4.834 1.00 12.91 N ATOM 530 CA LEU A 33 0.458 -11.111 5.143 1.00 13.73 C ATOM 531 C LEU A 33 1.956 -10.992 5.400 1.00 13.19 C ATOM 532 O LEU A 33 2.522 -11.733 6.199 1.00 13.73 O ATOM 533 CB LEU A 33 0.170 -12.131 4.045 1.00 14.62 C ATOM 534 CG LEU A 33 -1.280 -12.624 4.031 1.00 16.34 C ATOM 535 CD1 LEU A 33 -1.578 -13.367 2.755 1.00 18.85 C ATOM 536 CD2 LEU A 33 -1.563 -13.506 5.236 1.00 17.94 C ATOM 537 HA LEU A 33 0.003 -11.466 6.068 1.00 0.00 H ATOM 538 HB2 LEU A 33 0.387 -11.671 3.081 1.00 0.00 H ATOM 539 HB3 LEU A 33 0.825 -12.990 4.192 1.00 0.00 H ATOM 540 HG LEU A 33 -1.932 -11.752 4.083 1.00 0.00 H ATOM 541 HD21 LEU A 33 -0.898 -14.369 5.217 1.00 0.00 H ATOM 542 HD22 LEU A 33 -1.394 -12.936 6.150 1.00 0.00 H ATOM 543 HD23 LEU A 33 -2.599 -13.843 5.203 1.00 0.00 H ATOM 544 HD11 LEU A 33 -1.423 -12.703 1.905 1.00 0.00 H ATOM 545 HD12 LEU A 33 -0.912 -14.226 2.673 1.00 0.00 H ATOM 546 HD13 LEU A 33 -2.613 -13.708 2.768 1.00 0.00 H ATOM 547 H LEU A 33 -0.508 -9.625 3.875 1.00 0.00 H ATOM 548 N GLN A 34 2.600 -10.043 4.724 1.00 12.61 N ATOM 549 CA GLN A 34 4.018 -9.807 4.930 1.00 12.61 C ATOM 550 C GLN A 34 4.309 -9.238 6.327 1.00 12.10 C ATOM 551 O GLN A 34 5.319 -9.589 6.950 1.00 12.28 O ATOM 552 CB GLN A 34 4.555 -8.882 3.830 1.00 12.92 C ATOM 553 CG GLN A 34 6.070 -8.766 3.765 1.00 13.76 C ATOM 554 CD GLN A 34 6.530 -8.080 2.491 1.00 13.32 C ATOM 555 OE1 GLN A 34 5.947 -8.269 1.419 1.00 14.15 O ATOM 556 NE2 GLN A 34 7.580 -7.279 2.604 1.00 13.66 N ATOM 557 HA GLN A 34 4.534 -10.765 4.870 1.00 0.00 H ATOM 558 HB2 GLN A 34 4.204 -9.260 2.870 1.00 0.00 H ATOM 559 HB3 GLN A 34 4.147 -7.885 3.998 1.00 0.00 H ATOM 560 HG2 GLN A 34 6.417 -8.188 4.622 1.00 0.00 H ATOM 561 HG3 GLN A 34 6.502 -9.766 3.803 1.00 0.00 H ATOM 562 HE22 GLN A 34 8.039 -7.151 3.528 1.00 0.00 H ATOM 563 HE21 GLN A 34 7.945 -6.779 1.768 1.00 0.00 H ATOM 564 H GLN A 34 2.079 -9.461 4.037 1.00 0.00 H ATOM 565 N ILE A 35 3.415 -8.380 6.823 1.00 12.05 N ATOM 566 CA ILE A 35 3.660 -7.674 8.090 1.00 12.59 C ATOM 567 C ILE A 35 2.817 -8.151 9.281 1.00 13.16 C ATOM 568 O ILE A 35 2.952 -7.630 10.397 1.00 13.84 O ATOM 569 CB ILE A 35 3.539 -6.125 7.948 1.00 12.29 C ATOM 570 CG1 ILE A 35 2.094 -5.708 7.644 1.00 12.34 C ATOM 571 CG2 ILE A 35 4.525 -5.614 6.905 1.00 12.22 C ATOM 572 CD1 ILE A 35 1.859 -4.189 7.612 1.00 12.59 C ATOM 573 HA ILE A 35 4.693 -7.937 8.320 1.00 0.00 H ATOM 574 HB ILE A 35 3.800 -5.662 8.899 1.00 0.00 H ATOM 575 HG12 ILE A 35 1.820 -6.115 6.671 1.00 0.00 H ATOM 576 HG13 ILE A 35 1.448 -6.136 8.410 1.00 0.00 H ATOM 577 HD11 ILE A 35 2.114 -3.763 8.582 1.00 0.00 H ATOM 578 HD12 ILE A 35 2.486 -3.742 6.841 1.00 0.00 H ATOM 579 HD13 ILE A 35 0.811 -3.989 7.390 1.00 0.00 H ATOM 580 HG21 ILE A 35 5.540 -5.867 7.212 1.00 0.00 H ATOM 581 HG22 ILE A 35 4.308 -6.079 5.943 1.00 0.00 H ATOM 582 HG23 ILE A 35 4.430 -4.532 6.816 1.00 0.00 H ATOM 583 H ILE A 35 2.530 -8.208 6.305 1.00 0.00 H ATOM 584 N GLY A 36 1.960 -9.139 9.044 1.00 13.73 N ATOM 585 CA GLY A 36 1.204 -9.754 10.132 1.00 14.86 C ATOM 586 C GLY A 36 -0.018 -8.988 10.602 1.00 15.78 C ATOM 587 O GLY A 36 -0.312 -8.951 11.803 1.00 16.64 O ATOM 588 HA3 GLY A 36 1.875 -9.868 10.983 1.00 0.00 H ATOM 589 HA2 GLY A 36 0.874 -10.737 9.796 1.00 0.00 H ATOM 590 H GLY A 36 1.826 -9.479 8.070 1.00 0.00 H ATOM 591 N THR A 37 -0.735 -8.381 9.660 1.00 15.97 N ATOM 592 CA THR A 37 -2.011 -7.732 9.954 1.00 16.54 C ATOM 593 C THR A 37 -3.094 -8.212 8.980 1.00 16.59 C ATOM 594 O THR A 37 -2.913 -9.222 8.289 1.00 16.81 O ATOM 595 CB THR A 37 -1.879 -6.174 9.986 1.00 16.56 C ATOM 596 OG1 THR A 37 -3.089 -5.596 10.486 1.00 17.14 O ATOM 597 CG2 THR A 37 -1.563 -5.578 8.609 1.00 15.83 C ATOM 598 HA THR A 37 -2.320 -8.026 10.957 1.00 0.00 H ATOM 599 HB THR A 37 -1.042 -5.939 10.644 1.00 0.00 H ATOM 600 HG1 THR A 37 -3.259 -5.930 11.402 1.00 0.00 H ATOM 601 HG23 THR A 37 -0.642 -6.017 8.227 1.00 0.00 H ATOM 602 HG21 THR A 37 -2.382 -5.796 7.924 1.00 0.00 H ATOM 603 HG22 THR A 37 -1.441 -4.499 8.701 1.00 0.00 H ATOM 604 H THR A 37 -0.376 -8.368 8.684 1.00 0.00 H ATOM 605 N GLN A 38 -4.213 -7.497 8.938 1.00 16.86 N ATOM 606 CA GLN A 38 -5.274 -7.760 7.966 1.00 17.22 C ATOM 607 C GLN A 38 -5.624 -6.473 7.222 1.00 16.28 C ATOM 608 O GLN A 38 -5.520 -5.389 7.800 1.00 15.76 O ATOM 609 CB GLN A 38 -6.520 -8.333 8.653 1.00 18.33 C ATOM 610 CG GLN A 38 -6.213 -9.552 9.500 1.00 21.37 C ATOM 611 HA GLN A 38 -4.913 -8.501 7.252 1.00 0.00 H ATOM 612 HB2 GLN A 38 -6.951 -7.563 9.293 1.00 0.00 H ATOM 613 HB3 GLN A 38 -7.243 -8.613 7.887 1.00 0.00 H ATOM 614 HG2 GLN A 38 -5.790 -10.334 8.869 1.00 0.00 H ATOM 615 HG3 GLN A 38 -5.497 -9.282 10.277 1.00 0.00 H ATOM 616 H GLN A 38 -4.339 -6.723 9.621 1.00 0.00 H ATOM 617 N PRO A 39 -6.029 -6.580 5.941 1.00 15.94 N ATOM 618 CA PRO A 39 -6.316 -5.383 5.138 1.00 16.03 C ATOM 619 C PRO A 39 -7.279 -4.385 5.768 1.00 16.03 C ATOM 620 O PRO A 39 -7.086 -3.178 5.627 1.00 15.83 O ATOM 621 CB PRO A 39 -6.917 -5.958 3.851 1.00 16.37 C ATOM 622 CG PRO A 39 -6.289 -7.284 3.731 1.00 16.73 C ATOM 623 CD PRO A 39 -6.190 -7.806 5.136 1.00 15.77 C ATOM 624 HA PRO A 39 -5.407 -4.797 5.006 1.00 0.00 H ATOM 625 HD3 PRO A 39 -7.095 -8.343 5.418 1.00 0.00 H ATOM 626 HD2 PRO A 39 -5.328 -8.464 5.249 1.00 0.00 H ATOM 627 HG3 PRO A 39 -5.298 -7.198 3.285 1.00 0.00 H ATOM 628 HG2 PRO A 39 -6.905 -7.944 3.121 1.00 0.00 H ATOM 629 HB2 PRO A 39 -8.000 -6.047 3.934 1.00 0.00 H ATOM 630 HB3 PRO A 39 -6.670 -5.332 2.993 1.00 0.00 H ATOM 631 N ASN A 40 -8.309 -4.874 6.453 1.00 16.26 N ATOM 632 CA ASN A 40 -9.285 -3.971 7.067 1.00 16.54 C ATOM 633 C ASN A 40 -8.782 -3.253 8.325 1.00 16.29 C ATOM 634 O ASN A 40 -9.484 -2.413 8.887 1.00 17.33 O ATOM 635 CB ASN A 40 -10.632 -4.674 7.319 1.00 17.02 C ATOM 636 CG ASN A 40 -10.586 -5.686 8.459 1.00 18.60 C ATOM 637 OD1 ASN A 40 -11.614 -5.964 9.075 1.00 21.39 O ATOM 638 ND2 ASN A 40 -9.420 -6.252 8.734 1.00 20.06 N ATOM 639 HA ASN A 40 -9.441 -3.183 6.331 1.00 0.00 H ATOM 640 HB2 ASN A 40 -11.377 -3.916 7.560 1.00 0.00 H ATOM 641 HB3 ASN A 40 -10.926 -5.194 6.407 1.00 0.00 H ATOM 642 HD22 ASN A 40 -8.573 -5.990 8.190 1.00 0.00 H ATOM 643 HD21 ASN A 40 -9.351 -6.959 9.494 1.00 0.00 H ATOM 644 H ASN A 40 -8.422 -5.903 6.553 1.00 0.00 H ATOM 645 N LYS A 41 -7.560 -3.578 8.750 1.00 15.62 N ATOM 646 CA LYS A 41 -6.953 -2.939 9.921 1.00 15.17 C ATOM 647 C LYS A 41 -6.007 -1.792 9.535 1.00 14.05 C ATOM 648 O LYS A 41 -5.483 -1.103 10.409 1.00 13.65 O ATOM 649 CB LYS A 41 -6.209 -3.973 10.775 1.00 15.80 C ATOM 650 CG LYS A 41 -7.126 -4.965 11.490 1.00 17.77 C ATOM 651 CD LYS A 41 -6.321 -6.034 12.202 1.00 20.45 C ATOM 652 CE LYS A 41 -7.213 -6.966 13.016 1.00 22.28 C ATOM 653 NZ LYS A 41 -6.411 -8.050 13.645 1.00 24.51 N ATOM 654 HA LYS A 41 -7.766 -2.509 10.505 1.00 0.00 H ATOM 655 HB2 LYS A 41 -5.537 -4.534 10.126 1.00 0.00 H ATOM 656 HB3 LYS A 41 -5.626 -3.441 11.527 1.00 0.00 H ATOM 657 HG2 LYS A 41 -7.731 -4.428 12.221 1.00 0.00 H ATOM 658 HG3 LYS A 41 -7.779 -5.439 10.757 1.00 0.00 H ATOM 659 HD2 LYS A 41 -5.780 -6.622 11.460 1.00 0.00 H ATOM 660 HD3 LYS A 41 -5.609 -5.552 12.872 1.00 0.00 H ATOM 661 HE2 LYS A 41 -7.961 -7.410 12.359 1.00 0.00 H ATOM 662 HE3 LYS A 41 -7.712 -6.392 13.796 1.00 0.00 H ATOM 663 HZ1 LYS A 41 -5.936 -8.603 12.903 1.00 0.00 H ATOM 664 HZ2 LYS A 41 -5.699 -7.631 14.276 1.00 0.00 H ATOM 665 HZ3 LYS A 41 -7.040 -8.671 14.193 1.00 0.00 H ATOM 666 H LYS A 41 -7.023 -4.305 8.236 1.00 0.00 H ATOM 667 N ILE A 42 -5.810 -1.588 8.233 1.00 13.19 N ATOM 668 CA ILE A 42 -4.813 -0.615 7.752 1.00 12.28 C ATOM 669 C ILE A 42 -5.351 0.314 6.675 1.00 12.33 C ATOM 670 O ILE A 42 -6.299 -0.015 5.974 1.00 12.51 O ATOM 671 CB ILE A 42 -3.526 -1.308 7.214 1.00 12.11 C ATOM 672 CG1 ILE A 42 -3.857 -2.301 6.089 1.00 12.09 C ATOM 673 CG2 ILE A 42 -2.753 -1.972 8.352 1.00 12.85 C ATOM 674 CD1 ILE A 42 -2.640 -2.762 5.285 1.00 12.44 C ATOM 675 HA ILE A 42 -4.567 -0.018 8.630 1.00 0.00 H ATOM 676 HB ILE A 42 -2.881 -0.542 6.783 1.00 0.00 H ATOM 677 HG12 ILE A 42 -4.326 -3.179 6.534 1.00 0.00 H ATOM 678 HG13 ILE A 42 -4.558 -1.823 5.405 1.00 0.00 H ATOM 679 HD11 ILE A 42 -2.164 -1.898 4.821 1.00 0.00 H ATOM 680 HD12 ILE A 42 -1.932 -3.255 5.951 1.00 0.00 H ATOM 681 HD13 ILE A 42 -2.960 -3.460 4.512 1.00 0.00 H ATOM 682 HG21 ILE A 42 -2.467 -1.217 9.084 1.00 0.00 H ATOM 683 HG22 ILE A 42 -3.384 -2.722 8.829 1.00 0.00 H ATOM 684 HG23 ILE A 42 -1.858 -2.449 7.952 1.00 0.00 H ATOM 685 H ILE A 42 -6.371 -2.126 7.542 1.00 0.00 H ATOM 686 N VAL A 43 -4.710 1.472 6.555 1.00 11.79 N ATOM 687 CA VAL A 43 -5.014 2.468 5.545 1.00 11.81 C ATOM 688 C VAL A 43 -3.692 2.815 4.871 1.00 10.77 C ATOM 689 O VAL A 43 -2.655 2.882 5.543 1.00 10.58 O ATOM 690 CB VAL A 43 -5.642 3.731 6.207 1.00 13.07 C ATOM 691 CG1 VAL A 43 -5.655 4.943 5.280 1.00 14.16 C ATOM 692 CG2 VAL A 43 -7.045 3.416 6.705 1.00 13.09 C ATOM 693 HA VAL A 43 -5.735 2.092 4.819 1.00 0.00 H ATOM 694 HB VAL A 43 -5.009 3.999 7.053 1.00 0.00 H ATOM 695 HG11 VAL A 43 -4.633 5.191 4.994 1.00 0.00 H ATOM 696 HG12 VAL A 43 -6.237 4.711 4.388 1.00 0.00 H ATOM 697 HG13 VAL A 43 -6.104 5.790 5.798 1.00 0.00 H ATOM 698 HG21 VAL A 43 -7.666 3.105 5.865 1.00 0.00 H ATOM 699 HG22 VAL A 43 -6.996 2.612 7.440 1.00 0.00 H ATOM 700 HG23 VAL A 43 -7.474 4.306 7.166 1.00 0.00 H ATOM 701 H VAL A 43 -3.943 1.677 7.227 1.00 0.00 H ATOM 702 N LEU A 44 -3.727 3.019 3.555 1.00 10.06 N ATOM 703 CA LEU A 44 -2.550 3.506 2.829 1.00 10.29 C ATOM 704 C LEU A 44 -2.822 4.878 2.261 1.00 10.83 C ATOM 705 O LEU A 44 -3.909 5.144 1.748 1.00 10.93 O ATOM 706 CB LEU A 44 -2.168 2.555 1.695 1.00 9.86 C ATOM 707 CG LEU A 44 -1.596 1.204 2.122 1.00 10.00 C ATOM 708 CD1 LEU A 44 -1.598 0.279 0.917 1.00 11.23 C ATOM 709 CD2 LEU A 44 -0.204 1.320 2.741 1.00 12.05 C ATOM 710 HA LEU A 44 -1.720 3.558 3.534 1.00 0.00 H ATOM 711 HB2 LEU A 44 -3.062 2.367 1.101 1.00 0.00 H ATOM 712 HB3 LEU A 44 -1.421 3.054 1.077 1.00 0.00 H ATOM 713 HG LEU A 44 -2.227 0.790 2.909 1.00 0.00 H ATOM 714 HD21 LEU A 44 0.480 1.757 2.014 1.00 0.00 H ATOM 715 HD22 LEU A 44 -0.253 1.956 3.625 1.00 0.00 H ATOM 716 HD23 LEU A 44 0.150 0.329 3.024 1.00 0.00 H ATOM 717 HD11 LEU A 44 -2.619 0.155 0.557 1.00 0.00 H ATOM 718 HD12 LEU A 44 -0.984 0.712 0.127 1.00 0.00 H ATOM 719 HD13 LEU A 44 -1.192 -0.691 1.204 1.00 0.00 H ATOM 720 H LEU A 44 -4.606 2.829 3.033 1.00 0.00 H ATOM 721 N GLN A 45 -1.827 5.752 2.374 1.00 11.95 N ATOM 722 CA GLN A 45 -1.896 7.066 1.751 1.00 13.41 C ATOM 723 C GLN A 45 -0.701 7.279 0.831 1.00 14.62 C ATOM 724 O GLN A 45 0.366 6.696 1.035 1.00 14.19 O ATOM 725 CB GLN A 45 -1.961 8.173 2.811 1.00 13.44 C ATOM 726 CG GLN A 45 -3.158 8.091 3.753 1.00 14.97 C ATOM 727 CD GLN A 45 -3.229 9.250 4.744 1.00 16.55 C ATOM 728 OE1 GLN A 45 -2.348 10.111 4.782 1.00 19.44 O ATOM 729 NE2 GLN A 45 -4.283 9.268 5.546 1.00 18.60 N ATOM 730 HA GLN A 45 -2.808 7.113 1.156 1.00 0.00 H ATOM 731 HB2 GLN A 45 -1.053 8.121 3.412 1.00 0.00 H ATOM 732 HB3 GLN A 45 -2.000 9.133 2.296 1.00 0.00 H ATOM 733 HG2 GLN A 45 -4.069 8.091 3.155 1.00 0.00 H ATOM 734 HG3 GLN A 45 -3.093 7.159 4.315 1.00 0.00 H ATOM 735 HE22 GLN A 45 -5.002 8.519 5.477 1.00 0.00 H ATOM 736 HE21 GLN A 45 -4.392 10.031 6.244 1.00 0.00 H ATOM 737 H GLN A 45 -0.981 5.491 2.919 1.00 0.00 H ATOM 738 N LYS A 46 -0.902 8.093 -0.201 1.00 15.84 N ATOM 739 CA LYS A 46 0.187 8.543 -1.055 1.00 17.92 C ATOM 740 C LYS A 46 0.160 10.058 -1.039 1.00 19.06 C ATOM 741 O LYS A 46 -0.789 10.669 -1.532 1.00 19.29 O ATOM 742 CB LYS A 46 0.047 8.018 -2.485 1.00 17.73 C ATOM 743 CG LYS A 46 1.228 8.415 -3.381 1.00 18.73 C ATOM 744 CD LYS A 46 1.045 7.995 -4.824 1.00 19.56 C ATOM 745 CE LYS A 46 2.226 8.466 -5.652 1.00 22.16 C ATOM 746 NZ LYS A 46 2.046 8.282 -7.109 1.00 24.85 N ATOM 747 HA LYS A 46 1.136 8.159 -0.682 1.00 0.00 H ATOM 748 HB2 LYS A 46 -0.016 6.930 -2.453 1.00 0.00 H ATOM 749 HB3 LYS A 46 -0.869 8.421 -2.916 1.00 0.00 H ATOM 750 HG2 LYS A 46 1.341 9.499 -3.346 1.00 0.00 H ATOM 751 HG3 LYS A 46 2.131 7.944 -2.994 1.00 0.00 H ATOM 752 HD2 LYS A 46 0.975 6.909 -4.879 1.00 0.00 H ATOM 753 HD3 LYS A 46 0.129 8.437 -5.216 1.00 0.00 H ATOM 754 HE2 LYS A 46 3.109 7.907 -5.341 1.00 0.00 H ATOM 755 HE3 LYS A 46 2.382 9.527 -5.456 1.00 0.00 H ATOM 756 HZ1 LYS A 46 1.907 7.272 -7.315 1.00 0.00 H ATOM 757 HZ2 LYS A 46 1.213 8.819 -7.425 1.00 0.00 H ATOM 758 HZ3 LYS A 46 2.891 8.626 -7.608 1.00 0.00 H ATOM 759 H LYS A 46 -1.869 8.419 -0.404 1.00 0.00 H ATOM 760 N GLY A 47 1.197 10.646 -0.446 1.00 20.78 N ATOM 761 CA GLY A 47 1.300 12.098 -0.301 1.00 22.01 C ATOM 762 C GLY A 47 0.141 12.701 0.474 1.00 22.74 C ATOM 763 O GLY A 47 -0.327 13.797 0.150 1.00 23.87 O ATOM 764 HA3 GLY A 47 1.324 12.546 -1.295 1.00 0.00 H ATOM 765 HA2 GLY A 47 2.227 12.330 0.223 1.00 0.00 H ATOM 766 H GLY A 47 1.963 10.050 -0.072 1.00 0.00 H ATOM 767 N GLY A 48 -0.328 11.980 1.490 1.00 22.79 N ATOM 768 CA GLY A 48 -1.410 12.454 2.348 1.00 22.43 C ATOM 769 C GLY A 48 -2.806 12.118 1.853 1.00 21.98 C ATOM 770 O GLY A 48 -3.780 12.348 2.570 1.00 22.20 O ATOM 771 HA3 GLY A 48 -1.330 13.538 2.429 1.00 0.00 H ATOM 772 HA2 GLY A 48 -1.282 12.007 3.334 1.00 0.00 H ATOM 773 H GLY A 48 0.091 11.047 1.679 1.00 0.00 H ATOM 774 N SER A 49 -2.905 11.580 0.634 1.00 21.27 N ATOM 775 CA SER A 49 -4.191 11.210 0.038 1.00 20.85 C ATOM 776 C SER A 49 -4.443 9.705 0.160 1.00 19.75 C ATOM 777 O SER A 49 -3.581 8.894 -0.175 1.00 19.34 O ATOM 778 CB SER A 49 -4.263 11.646 -1.433 1.00 21.47 C ATOM 779 OG SER A 49 -3.387 10.893 -2.258 1.00 23.84 O ATOM 780 HA SER A 49 -4.972 11.733 0.590 1.00 0.00 H ATOM 781 HB2 SER A 49 -3.991 12.699 -1.501 1.00 0.00 H ATOM 782 HB3 SER A 49 -5.284 11.512 -1.790 1.00 0.00 H ATOM 783 HG SER A 49 -2.455 11.014 -1.946 1.00 0.00 H ATOM 784 H SER A 49 -2.035 11.418 0.087 1.00 0.00 H ATOM 785 N VAL A 50 -5.639 9.341 0.614 1.00 18.78 N ATOM 786 CA VAL A 50 -5.967 7.942 0.880 1.00 18.02 C ATOM 787 C VAL A 50 -6.196 7.171 -0.420 1.00 17.16 C ATOM 788 O VAL A 50 -6.848 7.664 -1.337 1.00 18.06 O ATOM 789 CB VAL A 50 -7.193 7.820 1.816 1.00 18.27 C ATOM 790 CG1 VAL A 50 -7.597 6.371 2.004 1.00 18.44 C ATOM 791 CG2 VAL A 50 -6.881 8.422 3.165 1.00 19.36 C ATOM 792 HA VAL A 50 -5.112 7.496 1.389 1.00 0.00 H ATOM 793 HB VAL A 50 -8.019 8.359 1.351 1.00 0.00 H ATOM 794 HG11 VAL A 50 -7.853 5.938 1.037 1.00 0.00 H ATOM 795 HG12 VAL A 50 -6.767 5.818 2.443 1.00 0.00 H ATOM 796 HG13 VAL A 50 -8.461 6.319 2.667 1.00 0.00 H ATOM 797 HG21 VAL A 50 -6.037 7.895 3.610 1.00 0.00 H ATOM 798 HG22 VAL A 50 -6.629 9.475 3.042 1.00 0.00 H ATOM 799 HG23 VAL A 50 -7.752 8.329 3.813 1.00 0.00 H ATOM 800 H VAL A 50 -6.360 10.071 0.784 1.00 0.00 H ATOM 801 N LEU A 51 -5.647 5.963 -0.484 1.00 15.44 N ATOM 802 CA LEU A 51 -5.802 5.089 -1.644 1.00 14.94 C ATOM 803 C LEU A 51 -7.045 4.235 -1.503 1.00 14.99 C ATOM 804 O LEU A 51 -7.260 3.611 -0.459 1.00 14.63 O ATOM 805 CB LEU A 51 -4.575 4.193 -1.818 1.00 14.78 C ATOM 806 CG LEU A 51 -3.210 4.881 -1.909 1.00 14.81 C ATOM 807 CD1 LEU A 51 -2.145 3.850 -2.243 1.00 15.67 C ATOM 808 CD2 LEU A 51 -3.208 6.010 -2.938 1.00 15.44 C ATOM 809 HA LEU A 51 -5.902 5.719 -2.528 1.00 0.00 H ATOM 810 HB2 LEU A 51 -4.543 3.513 -0.967 1.00 0.00 H ATOM 811 HB3 LEU A 51 -4.715 3.620 -2.735 1.00 0.00 H ATOM 812 HG LEU A 51 -2.990 5.332 -0.941 1.00 0.00 H ATOM 813 HD21 LEU A 51 -3.453 5.605 -3.920 1.00 0.00 H ATOM 814 HD22 LEU A 51 -3.950 6.758 -2.657 1.00 0.00 H ATOM 815 HD23 LEU A 51 -2.220 6.470 -2.969 1.00 0.00 H ATOM 816 HD11 LEU A 51 -2.119 3.091 -1.462 1.00 0.00 H ATOM 817 HD12 LEU A 51 -2.381 3.382 -3.199 1.00 0.00 H ATOM 818 HD13 LEU A 51 -1.174 4.341 -2.308 1.00 0.00 H ATOM 819 H LEU A 51 -5.085 5.626 0.324 1.00 0.00 H ATOM 820 N LYS A 52 -7.857 4.223 -2.555 1.00 15.14 N ATOM 821 CA LYS A 52 -9.087 3.440 -2.598 1.00 15.55 C ATOM 822 C LYS A 52 -8.809 2.046 -3.141 1.00 15.74 C ATOM 823 O LYS A 52 -8.102 1.893 -4.147 1.00 15.17 O ATOM 824 CB LYS A 52 -10.142 4.148 -3.455 1.00 16.03 C ATOM 825 CG LYS A 52 -10.532 5.519 -2.933 1.00 17.69 C ATOM 826 CD LYS A 52 -11.636 6.141 -3.763 1.00 19.44 C ATOM 827 CE LYS A 52 -11.932 7.554 -3.286 1.00 21.20 C ATOM 828 NZ LYS A 52 -13.029 8.191 -4.070 1.00 22.19 N ATOM 829 HA LYS A 52 -9.473 3.345 -1.583 1.00 0.00 H ATOM 830 HB2 LYS A 52 -9.745 4.263 -4.464 1.00 0.00 H ATOM 831 HB3 LYS A 52 -11.035 3.524 -3.486 1.00 0.00 H ATOM 832 HG2 LYS A 52 -10.876 5.421 -1.903 1.00 0.00 H ATOM 833 HG3 LYS A 52 -9.658 6.170 -2.962 1.00 0.00 H ATOM 834 HD2 LYS A 52 -11.325 6.173 -4.807 1.00 0.00 H ATOM 835 HD3 LYS A 52 -12.538 5.535 -3.672 1.00 0.00 H ATOM 836 HE2 LYS A 52 -11.030 8.157 -3.389 1.00 0.00 H ATOM 837 HE3 LYS A 52 -12.225 7.517 -2.237 1.00 0.00 H ATOM 838 HZ1 LYS A 52 -12.756 8.237 -5.072 1.00 0.00 H ATOM 839 HZ2 LYS A 52 -13.897 7.626 -3.972 1.00 0.00 H ATOM 840 HZ3 LYS A 52 -13.197 9.152 -3.711 1.00 0.00 H ATOM 841 H LYS A 52 -7.604 4.797 -3.384 1.00 0.00 H ATOM 842 N ASP A 53 -9.378 1.042 -2.476 1.00 16.30 N ATOM 843 CA ASP A 53 -9.108 -0.372 -2.760 1.00 17.18 C ATOM 844 C ASP A 53 -9.359 -0.827 -4.201 1.00 18.06 C ATOM 845 O ASP A 53 -8.645 -1.695 -4.698 1.00 18.44 O ATOM 846 CB ASP A 53 -9.915 -1.277 -1.816 1.00 17.23 C ATOM 847 CG ASP A 53 -9.393 -1.268 -0.393 1.00 17.84 C ATOM 848 OD1 ASP A 53 -8.313 -0.688 -0.129 1.00 17.65 O ATOM 849 OD2 ASP A 53 -10.070 -1.856 0.479 1.00 19.98 O ATOM 850 HA ASP A 53 -8.035 -0.468 -2.597 1.00 0.00 H ATOM 851 HB2 ASP A 53 -10.950 -0.935 -1.808 1.00 0.00 H ATOM 852 HB3 ASP A 53 -9.874 -2.298 -2.195 1.00 0.00 H ATOM 853 H ASP A 53 -10.049 1.272 -1.715 1.00 0.00 H ATOM 854 N HIS A 54 -10.373 -0.262 -4.856 1.00 18.83 N ATOM 855 CA HIS A 54 -10.776 -0.736 -6.191 1.00 19.81 C ATOM 856 C HIS A 54 -10.007 -0.114 -7.361 1.00 19.46 C ATOM 857 O HIS A 54 -10.295 -0.408 -8.529 1.00 20.18 O ATOM 858 CB HIS A 54 -12.282 -0.556 -6.409 1.00 20.76 C ATOM 859 CG HIS A 54 -12.924 -1.704 -7.130 1.00 24.08 C ATOM 860 ND1 HIS A 54 -13.051 -1.749 -8.501 1.00 26.28 N ATOM 861 CD2 HIS A 54 -13.459 -2.858 -6.665 1.00 26.29 C ATOM 862 CE1 HIS A 54 -13.646 -2.876 -8.850 1.00 27.24 C ATOM 863 NE2 HIS A 54 -13.903 -3.568 -7.754 1.00 27.38 N ATOM 864 HA HIS A 54 -10.516 -1.795 -6.192 1.00 0.00 H ATOM 865 HB2 HIS A 54 -12.761 -0.448 -5.436 1.00 0.00 H ATOM 866 HB3 HIS A 54 -12.440 0.351 -6.993 1.00 0.00 H ATOM 867 HD2 HIS A 54 -13.525 -3.166 -5.621 1.00 0.00 H ATOM 868 HE1 HIS A 54 -13.884 -3.183 -9.868 1.00 0.00 H ATOM 869 H HIS A 54 -10.889 0.527 -4.417 1.00 0.00 H ATOM 870 N ILE A 55 -9.050 0.757 -7.052 1.00 18.32 N ATOM 871 CA ILE A 55 -8.239 1.410 -8.077 1.00 17.65 C ATOM 872 C ILE A 55 -6.842 0.780 -8.107 1.00 16.77 C ATOM 873 O ILE A 55 -6.318 0.368 -7.076 1.00 16.62 O ATOM 874 CB ILE A 55 -8.187 2.950 -7.855 1.00 17.62 C ATOM 875 CG1 ILE A 55 -9.604 3.552 -7.964 1.00 18.37 C ATOM 876 CG2 ILE A 55 -7.202 3.622 -8.823 1.00 17.75 C ATOM 877 CD1 ILE A 55 -9.716 5.016 -7.597 1.00 18.19 C ATOM 878 HA ILE A 55 -8.700 1.255 -9.052 1.00 0.00 H ATOM 879 HB ILE A 55 -7.817 3.143 -6.848 1.00 0.00 H ATOM 880 HG12 ILE A 55 -9.941 3.436 -8.994 1.00 0.00 H ATOM 881 HG13 ILE A 55 -10.261 2.988 -7.303 1.00 0.00 H ATOM 882 HD11 ILE A 55 -9.399 5.155 -6.563 1.00 0.00 H ATOM 883 HD12 ILE A 55 -9.078 5.604 -8.257 1.00 0.00 H ATOM 884 HD13 ILE A 55 -10.751 5.339 -7.708 1.00 0.00 H ATOM 885 HG21 ILE A 55 -6.203 3.215 -8.664 1.00 0.00 H ATOM 886 HG22 ILE A 55 -7.515 3.430 -9.849 1.00 0.00 H ATOM 887 HG23 ILE A 55 -7.191 4.697 -8.640 1.00 0.00 H ATOM 888 H ILE A 55 -8.874 0.980 -6.051 1.00 0.00 H ATOM 889 N SER A 56 -6.260 0.680 -9.300 1.00 16.07 N ATOM 890 CA SER A 56 -4.952 0.058 -9.466 1.00 15.61 C ATOM 891 C SER A 56 -3.835 0.942 -8.929 1.00 15.19 C ATOM 892 O SER A 56 -3.946 2.172 -8.915 1.00 14.92 O ATOM 893 CB SER A 56 -4.690 -0.267 -10.943 1.00 15.95 C ATOM 894 OG SER A 56 -4.441 0.912 -11.688 1.00 16.52 O ATOM 895 HA SER A 56 -4.960 -0.867 -8.890 1.00 0.00 H ATOM 896 HB2 SER A 56 -5.563 -0.772 -11.357 1.00 0.00 H ATOM 897 HB3 SER A 56 -3.823 -0.924 -11.015 1.00 0.00 H ATOM 898 HG SER A 56 -4.276 0.674 -12.635 1.00 0.00 H ATOM 899 H SER A 56 -6.752 1.056 -10.136 1.00 0.00 H ATOM 900 N LEU A 57 -2.752 0.300 -8.503 1.00 14.28 N ATOM 901 CA LEU A 57 -1.539 1.014 -8.128 1.00 14.16 C ATOM 902 C LEU A 57 -1.096 1.965 -9.242 1.00 14.39 C ATOM 903 O LEU A 57 -0.834 3.137 -8.985 1.00 13.53 O ATOM 904 CB LEU A 57 -0.428 0.023 -7.767 1.00 13.79 C ATOM 905 CG LEU A 57 -0.651 -0.874 -6.538 1.00 14.24 C ATOM 906 CD1 LEU A 57 0.488 -1.851 -6.415 1.00 14.19 C ATOM 907 CD2 LEU A 57 -0.802 -0.055 -5.249 1.00 14.90 C ATOM 908 HA LEU A 57 -1.753 1.620 -7.247 1.00 0.00 H ATOM 909 HB2 LEU A 57 -0.281 -0.631 -8.627 1.00 0.00 H ATOM 910 HB3 LEU A 57 0.480 0.600 -7.591 1.00 0.00 H ATOM 911 HG LEU A 57 -1.585 -1.418 -6.680 1.00 0.00 H ATOM 912 HD21 LEU A 57 0.102 0.531 -5.084 1.00 0.00 H ATOM 913 HD22 LEU A 57 -1.658 0.614 -5.343 1.00 0.00 H ATOM 914 HD23 LEU A 57 -0.958 -0.730 -4.407 1.00 0.00 H ATOM 915 HD11 LEU A 57 0.534 -2.468 -7.312 1.00 0.00 H ATOM 916 HD12 LEU A 57 1.424 -1.304 -6.301 1.00 0.00 H ATOM 917 HD13 LEU A 57 0.328 -2.486 -5.543 1.00 0.00 H ATOM 918 H LEU A 57 -2.771 -0.738 -8.436 1.00 0.00 H ATOM 919 N GLU A 58 -1.051 1.479 -10.481 1.00 15.22 N ATOM 920 CA GLU A 58 -0.556 2.317 -11.575 1.00 16.07 C ATOM 921 C GLU A 58 -1.417 3.559 -11.831 1.00 16.10 C ATOM 922 O GLU A 58 -0.891 4.605 -12.188 1.00 16.01 O ATOM 923 CB GLU A 58 -0.322 1.510 -12.854 1.00 16.66 C ATOM 924 CG GLU A 58 -1.544 0.831 -13.412 1.00 17.85 C ATOM 925 CD GLU A 58 -1.230 -0.178 -14.515 1.00 19.30 C ATOM 926 OE1 GLU A 58 -2.190 -0.743 -15.087 1.00 21.48 O ATOM 927 OE2 GLU A 58 -0.037 -0.413 -14.814 1.00 21.79 O ATOM 928 HA GLU A 58 0.412 2.692 -11.244 1.00 0.00 H ATOM 929 HB2 GLU A 58 0.066 2.187 -13.615 1.00 0.00 H ATOM 930 HB3 GLU A 58 0.422 0.743 -12.639 1.00 0.00 H ATOM 931 HG2 GLU A 58 -2.050 0.309 -12.600 1.00 0.00 H ATOM 932 HG3 GLU A 58 -2.207 1.594 -13.820 1.00 0.00 H ATOM 933 H GLU A 58 -1.367 0.506 -10.671 1.00 0.00 H ATOM 934 N ASP A 59 -2.726 3.448 -11.620 1.00 16.19 N ATOM 935 CA ASP A 59 -3.610 4.602 -11.763 1.00 16.43 C ATOM 936 C ASP A 59 -3.357 5.664 -10.692 1.00 15.96 C ATOM 937 O ASP A 59 -3.652 6.842 -10.898 1.00 16.60 O ATOM 938 CB ASP A 59 -5.079 4.179 -11.799 1.00 16.84 C ATOM 939 CG ASP A 59 -5.472 3.539 -13.125 1.00 18.92 C ATOM 940 OD1 ASP A 59 -4.652 3.528 -14.074 1.00 20.64 O ATOM 941 OD2 ASP A 59 -6.607 3.040 -13.219 1.00 20.56 O ATOM 942 HA ASP A 59 -3.375 5.063 -12.722 1.00 0.00 H ATOM 943 HB2 ASP A 59 -5.256 3.461 -10.998 1.00 0.00 H ATOM 944 HB3 ASP A 59 -5.700 5.060 -11.638 1.00 0.00 H ATOM 945 H ASP A 59 -3.125 2.527 -11.349 1.00 0.00 H ATOM 946 N TYR A 60 -2.794 5.249 -9.555 1.00 15.21 N ATOM 947 CA TYR A 60 -2.343 6.199 -8.539 1.00 14.65 C ATOM 948 C TYR A 60 -0.909 6.658 -8.781 1.00 15.07 C ATOM 949 O TYR A 60 -0.334 7.380 -7.955 1.00 15.21 O ATOM 950 CB TYR A 60 -2.469 5.601 -7.130 1.00 14.04 C ATOM 951 CG TYR A 60 -3.841 5.747 -6.508 1.00 13.59 C ATOM 952 CD1 TYR A 60 -4.336 7.005 -6.138 1.00 13.62 C ATOM 953 CD2 TYR A 60 -4.634 4.630 -6.269 1.00 13.65 C ATOM 954 CE1 TYR A 60 -5.591 7.139 -5.553 1.00 12.90 C ATOM 955 CE2 TYR A 60 -5.891 4.752 -5.689 1.00 13.27 C ATOM 956 CZ TYR A 60 -6.361 6.003 -5.334 1.00 13.45 C ATOM 957 OH TYR A 60 -7.608 6.112 -4.762 1.00 13.34 O ATOM 958 HA TYR A 60 -2.993 7.071 -8.615 1.00 0.00 H ATOM 959 HB3 TYR A 60 -1.747 6.098 -6.483 1.00 0.00 H ATOM 960 HB2 TYR A 60 -2.232 4.539 -7.188 1.00 0.00 H ATOM 961 HD2 TYR A 60 -4.263 3.642 -6.541 1.00 0.00 H ATOM 962 HE2 TYR A 60 -6.503 3.867 -5.515 1.00 0.00 H ATOM 963 HE1 TYR A 60 -5.966 8.123 -5.270 1.00 0.00 H ATOM 964 HD1 TYR A 60 -3.728 7.893 -6.311 1.00 0.00 H ATOM 965 HH TYR A 60 -7.798 7.064 -4.567 1.00 0.00 H ATOM 966 H TYR A 60 -2.674 4.229 -9.388 1.00 0.00 H ATOM 967 N GLU A 61 -0.358 6.270 -9.936 1.00 15.33 N ATOM 968 CA GLU A 61 1.042 6.538 -10.297 1.00 15.95 C ATOM 969 C GLU A 61 2.008 5.972 -9.263 1.00 15.64 C ATOM 970 O GLU A 61 3.045 6.571 -8.944 1.00 15.97 O ATOM 971 CB GLU A 61 1.284 8.031 -10.543 1.00 16.87 C ATOM 972 CG GLU A 61 0.354 8.615 -11.602 1.00 19.81 C ATOM 973 CD GLU A 61 0.756 10.001 -12.050 1.00 23.81 C ATOM 974 OE1 GLU A 61 0.629 10.278 -13.260 1.00 25.59 O ATOM 975 OE2 GLU A 61 1.196 10.811 -11.203 1.00 24.78 O ATOM 976 HA GLU A 61 1.239 6.021 -11.236 1.00 0.00 H ATOM 977 HB2 GLU A 61 1.128 8.568 -9.608 1.00 0.00 H ATOM 978 HB3 GLU A 61 2.315 8.168 -10.871 1.00 0.00 H ATOM 979 HG2 GLU A 61 0.359 7.955 -12.470 1.00 0.00 H ATOM 980 HG3 GLU A 61 -0.654 8.663 -11.190 1.00 0.00 H ATOM 981 H GLU A 61 -0.951 5.751 -10.615 1.00 0.00 H ATOM 982 N VAL A 62 1.644 4.803 -8.744 1.00 14.58 N ATOM 983 CA VAL A 62 2.522 4.052 -7.864 1.00 13.95 C ATOM 984 C VAL A 62 3.426 3.219 -8.755 1.00 13.93 C ATOM 985 O VAL A 62 2.954 2.360 -9.502 1.00 14.65 O ATOM 986 CB VAL A 62 1.725 3.174 -6.876 1.00 13.67 C ATOM 987 CG1 VAL A 62 2.665 2.283 -6.066 1.00 13.36 C ATOM 988 CG2 VAL A 62 0.891 4.054 -5.941 1.00 13.80 C ATOM 989 HA VAL A 62 3.112 4.726 -7.243 1.00 0.00 H ATOM 990 HB VAL A 62 1.054 2.534 -7.448 1.00 0.00 H ATOM 991 HG11 VAL A 62 3.223 1.636 -6.743 1.00 0.00 H ATOM 992 HG12 VAL A 62 3.359 2.907 -5.503 1.00 0.00 H ATOM 993 HG13 VAL A 62 2.081 1.673 -5.376 1.00 0.00 H ATOM 994 HG21 VAL A 62 1.552 4.714 -5.380 1.00 0.00 H ATOM 995 HG22 VAL A 62 0.195 4.651 -6.531 1.00 0.00 H ATOM 996 HG23 VAL A 62 0.334 3.422 -5.250 1.00 0.00 H ATOM 997 H VAL A 62 0.706 4.417 -8.974 1.00 0.00 H ATOM 998 N HIS A 63 4.720 3.513 -8.679 1.00 13.97 N ATOM 999 CA HIS A 63 5.740 2.906 -9.517 1.00 14.01 C ATOM 1000 C HIS A 63 6.760 2.191 -8.648 1.00 13.41 C ATOM 1001 O HIS A 63 6.666 2.205 -7.419 1.00 12.64 O ATOM 1002 CB HIS A 63 6.489 3.981 -10.319 1.00 14.94 C ATOM 1003 CG HIS A 63 5.610 4.936 -11.064 1.00 16.09 C ATOM 1004 ND1 HIS A 63 4.572 4.525 -11.875 1.00 18.00 N ATOM 1005 CD2 HIS A 63 5.649 6.285 -11.158 1.00 17.43 C ATOM 1006 CE1 HIS A 63 3.990 5.584 -12.410 1.00 18.40 C ATOM 1007 NE2 HIS A 63 4.627 6.664 -11.994 1.00 18.57 N ATOM 1008 HA HIS A 63 5.247 2.208 -10.193 1.00 0.00 H ATOM 1009 HB2 HIS A 63 7.103 4.556 -9.625 1.00 0.00 H ATOM 1010 HB3 HIS A 63 7.133 3.479 -11.041 1.00 0.00 H ATOM 1011 HD2 HIS A 63 6.359 6.948 -10.663 1.00 0.00 H ATOM 1012 HE1 HIS A 63 3.131 5.569 -13.080 1.00 0.00 H ATOM 1013 H HIS A 63 5.020 4.220 -7.978 1.00 0.00 H ATOM 1014 N ASP A 64 7.763 1.599 -9.293 1.00 13.43 N ATOM 1015 CA ASP A 64 8.881 1.023 -8.584 1.00 13.32 C ATOM 1016 C ASP A 64 9.534 2.110 -7.731 1.00 13.02 C ATOM 1017 O ASP A 64 9.858 3.198 -8.226 1.00 13.39 O ATOM 1018 CB ASP A 64 9.882 0.432 -9.580 1.00 13.78 C ATOM 1019 CG ASP A 64 11.014 -0.302 -8.905 1.00 15.15 C ATOM 1020 OD1 ASP A 64 10.751 -1.148 -8.021 1.00 16.14 O ATOM 1021 OD2 ASP A 64 12.178 -0.036 -9.266 1.00 17.71 O ATOM 1022 HA ASP A 64 8.540 0.217 -7.934 1.00 0.00 H ATOM 1023 HB2 ASP A 64 9.355 -0.264 -10.232 1.00 0.00 H ATOM 1024 HB3 ASP A 64 10.299 1.243 -10.177 1.00 0.00 H ATOM 1025 H ASP A 64 7.741 1.550 -10.332 1.00 0.00 H ATOM 1026 N GLN A 65 9.690 1.810 -6.444 1.00 12.82 N ATOM 1027 CA GLN A 65 10.314 2.697 -5.452 1.00 12.32 C ATOM 1028 C GLN A 65 9.424 3.837 -4.958 1.00 11.75 C ATOM 1029 O GLN A 65 9.869 4.671 -4.167 1.00 11.42 O ATOM 1030 CB GLN A 65 11.696 3.217 -5.907 1.00 13.14 C ATOM 1031 CG GLN A 65 12.698 2.106 -6.267 1.00 14.89 C ATOM 1032 CD GLN A 65 12.839 1.065 -5.164 1.00 16.75 C ATOM 1033 OE1 GLN A 65 13.269 1.376 -4.057 1.00 18.59 O ATOM 1034 NE2 GLN A 65 12.457 -0.179 -5.464 1.00 18.24 N ATOM 1035 HA GLN A 65 10.465 2.054 -4.585 1.00 0.00 H ATOM 1036 HB2 GLN A 65 11.553 3.847 -6.785 1.00 0.00 H ATOM 1037 HB3 GLN A 65 12.121 3.813 -5.099 1.00 0.00 H ATOM 1038 HG2 GLN A 65 12.357 1.609 -7.175 1.00 0.00 H ATOM 1039 HG3 GLN A 65 13.673 2.559 -6.446 1.00 0.00 H ATOM 1040 HE22 GLN A 65 12.099 -0.398 -6.415 1.00 0.00 H ATOM 1041 HE21 GLN A 65 12.518 -0.929 -4.746 1.00 0.00 H ATOM 1042 H GLN A 65 9.347 0.884 -6.118 1.00 0.00 H ATOM 1043 N THR A 66 8.169 3.872 -5.401 1.00 10.95 N ATOM 1044 CA THR A 66 7.209 4.828 -4.842 1.00 11.05 C ATOM 1045 C THR A 66 7.006 4.557 -3.349 1.00 10.55 C ATOM 1046 O THR A 66 6.925 3.400 -2.929 1.00 10.08 O ATOM 1047 CB THR A 66 5.852 4.763 -5.579 1.00 11.64 C ATOM 1048 OG1 THR A 66 6.030 5.200 -6.932 1.00 12.71 O ATOM 1049 CG2 THR A 66 4.785 5.625 -4.902 1.00 11.89 C ATOM 1050 HA THR A 66 7.618 5.830 -4.976 1.00 0.00 H ATOM 1051 HB THR A 66 5.506 3.730 -5.551 1.00 0.00 H ATOM 1052 HG1 THR A 66 6.367 6.131 -6.935 1.00 0.00 H ATOM 1053 HG23 THR A 66 4.650 5.292 -3.873 1.00 0.00 H ATOM 1054 HG21 THR A 66 5.103 6.667 -4.909 1.00 0.00 H ATOM 1055 HG22 THR A 66 3.844 5.528 -5.443 1.00 0.00 H ATOM 1056 H THR A 66 7.868 3.216 -6.149 1.00 0.00 H ATOM 1057 N ASN A 67 6.939 5.635 -2.574 1.00 10.32 N ATOM 1058 CA ASN A 67 6.679 5.575 -1.147 1.00 10.67 C ATOM 1059 C ASN A 67 5.219 5.814 -0.823 1.00 10.68 C ATOM 1060 O ASN A 67 4.604 6.765 -1.320 1.00 11.76 O ATOM 1061 CB ASN A 67 7.525 6.631 -0.436 1.00 10.68 C ATOM 1062 CG ASN A 67 8.972 6.242 -0.350 1.00 11.18 C ATOM 1063 OD1 ASN A 67 9.377 5.540 0.561 1.00 13.14 O ATOM 1064 ND2 ASN A 67 9.773 6.709 -1.306 1.00 13.45 N ATOM 1065 HA ASN A 67 6.939 4.573 -0.805 1.00 0.00 H ATOM 1066 HB2 ASN A 67 7.447 7.570 -0.984 1.00 0.00 H ATOM 1067 HB3 ASN A 67 7.138 6.768 0.574 1.00 0.00 H ATOM 1068 HD22 ASN A 67 9.385 7.305 -2.065 1.00 0.00 H ATOM 1069 HD21 ASN A 67 10.787 6.478 -1.294 1.00 0.00 H ATOM 1070 H ASN A 67 7.080 6.568 -3.012 1.00 0.00 H ATOM 1071 N LEU A 68 4.673 4.934 0.007 1.00 10.33 N ATOM 1072 CA LEU A 68 3.342 5.092 0.570 1.00 9.94 C ATOM 1073 C LEU A 68 3.444 5.182 2.075 1.00 9.50 C ATOM 1074 O LEU A 68 4.417 4.718 2.668 1.00 9.81 O ATOM 1075 CB LEU A 68 2.456 3.894 0.226 1.00 10.29 C ATOM 1076 CG LEU A 68 2.290 3.531 -1.245 1.00 10.23 C ATOM 1077 CD1 LEU A 68 1.423 2.297 -1.382 1.00 11.63 C ATOM 1078 CD2 LEU A 68 1.725 4.707 -2.039 1.00 12.11 C ATOM 1079 HA LEU A 68 2.903 5.998 0.152 1.00 0.00 H ATOM 1080 HB2 LEU A 68 2.876 3.024 0.730 1.00 0.00 H ATOM 1081 HB3 LEU A 68 1.462 4.099 0.624 1.00 0.00 H ATOM 1082 HG LEU A 68 3.271 3.304 -1.662 1.00 0.00 H ATOM 1083 HD21 LEU A 68 0.751 4.982 -1.634 1.00 0.00 H ATOM 1084 HD22 LEU A 68 2.405 5.556 -1.962 1.00 0.00 H ATOM 1085 HD23 LEU A 68 1.617 4.419 -3.085 1.00 0.00 H ATOM 1086 HD11 LEU A 68 1.893 1.464 -0.858 1.00 0.00 H ATOM 1087 HD12 LEU A 68 0.442 2.494 -0.949 1.00 0.00 H ATOM 1088 HD13 LEU A 68 1.312 2.048 -2.437 1.00 0.00 H ATOM 1089 H LEU A 68 5.224 4.091 0.267 1.00 0.00 H ATOM 1090 N GLU A 69 2.416 5.754 2.690 1.00 10.01 N ATOM 1091 CA GLU A 69 2.359 5.861 4.135 1.00 10.43 C ATOM 1092 C GLU A 69 1.294 4.919 4.692 1.00 9.99 C ATOM 1093 O GLU A 69 0.159 4.897 4.206 1.00 10.20 O ATOM 1094 CB GLU A 69 2.102 7.314 4.553 1.00 11.33 C ATOM 1095 CG GLU A 69 3.324 8.252 4.379 1.00 14.13 C ATOM 1096 CD GLU A 69 3.805 8.430 2.932 1.00 18.32 C ATOM 1097 OE1 GLU A 69 4.991 8.124 2.637 1.00 20.97 O ATOM 1098 OE2 GLU A 69 3.001 8.883 2.093 1.00 18.92 O ATOM 1099 HA GLU A 69 3.320 5.562 4.553 1.00 0.00 H ATOM 1100 HB2 GLU A 69 1.283 7.704 3.949 1.00 0.00 H ATOM 1101 HB3 GLU A 69 1.812 7.321 5.604 1.00 0.00 H ATOM 1102 HG2 GLU A 69 3.055 9.234 4.769 1.00 0.00 H ATOM 1103 HG3 GLU A 69 4.150 7.844 4.962 1.00 0.00 H ATOM 1104 H GLU A 69 1.633 6.135 2.122 1.00 0.00 H ATOM 1105 N LEU A 70 1.681 4.145 5.706 1.00 9.57 N ATOM 1106 CA LEU A 70 0.818 3.153 6.336 1.00 9.89 C ATOM 1107 C LEU A 70 0.315 3.648 7.679 1.00 9.78 C ATOM 1108 O LEU A 70 1.100 4.108 8.505 1.00 10.51 O ATOM 1109 CB LEU A 70 1.603 1.858 6.558 1.00 9.89 C ATOM 1110 CG LEU A 70 0.918 0.718 7.324 1.00 9.92 C ATOM 1111 CD1 LEU A 70 -0.283 0.216 6.546 1.00 10.91 C ATOM 1112 CD2 LEU A 70 1.891 -0.402 7.621 1.00 10.63 C ATOM 1113 HA LEU A 70 -0.033 2.976 5.678 1.00 0.00 H ATOM 1114 HB2 LEU A 70 1.874 1.471 5.576 1.00 0.00 H ATOM 1115 HB3 LEU A 70 2.508 2.118 7.106 1.00 0.00 H ATOM 1116 HG LEU A 70 0.569 1.104 8.282 1.00 0.00 H ATOM 1117 HD21 LEU A 70 2.284 -0.798 6.685 1.00 0.00 H ATOM 1118 HD22 LEU A 70 2.711 -0.018 8.227 1.00 0.00 H ATOM 1119 HD23 LEU A 70 1.376 -1.194 8.164 1.00 0.00 H ATOM 1120 HD11 LEU A 70 -0.992 1.032 6.408 1.00 0.00 H ATOM 1121 HD12 LEU A 70 0.044 -0.151 5.573 1.00 0.00 H ATOM 1122 HD13 LEU A 70 -0.761 -0.593 7.099 1.00 0.00 H ATOM 1123 H LEU A 70 2.650 4.255 6.067 1.00 0.00 H ATOM 1124 N TYR A 71 -0.991 3.513 7.896 1.00 10.15 N ATOM 1125 CA TYR A 71 -1.605 3.820 9.179 1.00 11.54 C ATOM 1126 C TYR A 71 -2.453 2.649 9.624 1.00 11.63 C ATOM 1127 O TYR A 71 -3.079 1.991 8.800 1.00 11.86 O ATOM 1128 CB TYR A 71 -2.494 5.053 9.070 1.00 12.89 C ATOM 1129 CG TYR A 71 -1.747 6.304 8.716 1.00 13.76 C ATOM 1130 CD1 TYR A 71 -1.550 6.667 7.386 1.00 14.96 C ATOM 1131 CD2 TYR A 71 -1.249 7.138 9.715 1.00 14.82 C ATOM 1132 CE1 TYR A 71 -0.856 7.821 7.055 1.00 15.85 C ATOM 1133 CE2 TYR A 71 -0.557 8.293 9.391 1.00 16.20 C ATOM 1134 CZ TYR A 71 -0.365 8.624 8.062 1.00 15.74 C ATOM 1135 OH TYR A 71 0.317 9.774 7.734 1.00 16.50 O ATOM 1136 HA TYR A 71 -0.813 4.013 9.902 1.00 0.00 H ATOM 1137 HB3 TYR A 71 -2.989 5.207 10.029 1.00 0.00 H ATOM 1138 HB2 TYR A 71 -3.244 4.870 8.301 1.00 0.00 H ATOM 1139 HD2 TYR A 71 -1.406 6.879 10.762 1.00 0.00 H ATOM 1140 HE2 TYR A 71 -0.166 8.937 10.179 1.00 0.00 H ATOM 1141 HE1 TYR A 71 -0.701 8.090 6.010 1.00 0.00 H ATOM 1142 HD1 TYR A 71 -1.948 6.034 6.593 1.00 0.00 H ATOM 1143 HH TYR A 71 0.364 9.859 6.749 1.00 0.00 H ATOM 1144 H TYR A 71 -1.595 3.176 7.120 1.00 0.00 H ATOM 1145 N TYR A 72 -2.474 2.411 10.933 1.00 12.30 N ATOM 1146 CA TYR A 72 -3.327 1.378 11.518 1.00 12.87 C ATOM 1147 C TYR A 72 -4.571 2.006 12.117 1.00 13.21 C ATOM 1148 O TYR A 72 -4.495 3.017 12.819 1.00 13.75 O ATOM 1149 CB TYR A 72 -2.587 0.599 12.612 1.00 13.68 C ATOM 1150 CG TYR A 72 -1.469 -0.277 12.107 1.00 14.44 C ATOM 1151 CD1 TYR A 72 -0.202 0.252 11.860 1.00 14.83 C ATOM 1152 CD2 TYR A 72 -1.676 -1.637 11.871 1.00 14.41 C ATOM 1153 CE1 TYR A 72 0.832 -0.547 11.391 1.00 15.35 C ATOM 1154 CE2 TYR A 72 -0.647 -2.450 11.398 1.00 15.01 C ATOM 1155 CZ TYR A 72 0.604 -1.899 11.166 1.00 14.88 C ATOM 1156 OH TYR A 72 1.616 -2.709 10.703 1.00 15.83 O ATOM 1157 HA TYR A 72 -3.604 0.688 10.721 1.00 0.00 H ATOM 1158 HB3 TYR A 72 -3.309 -0.034 13.128 1.00 0.00 H ATOM 1159 HB2 TYR A 72 -2.166 1.317 13.316 1.00 0.00 H ATOM 1160 HD2 TYR A 72 -2.658 -2.070 12.060 1.00 0.00 H ATOM 1161 HE2 TYR A 72 -0.824 -3.509 11.212 1.00 0.00 H ATOM 1162 HE1 TYR A 72 1.815 -0.117 11.201 1.00 0.00 H ATOM 1163 HD1 TYR A 72 -0.021 1.312 12.038 1.00 0.00 H ATOM 1164 HH TYR A 72 2.440 -2.173 10.588 1.00 0.00 H ATOM 1165 H TYR A 72 -1.865 2.977 11.558 1.00 0.00 H ATOM 1166 N LEU A 73 -5.720 1.401 11.841 1.00 13.84 N ATOM 1167 CA LEU A 73 -6.962 1.827 12.484 1.00 14.35 C ATOM 1168 C LEU A 73 -6.882 1.644 13.990 1.00 15.09 C ATOM 1169 O LEU A 73 -7.565 2.352 14.726 1.00 15.60 O ATOM 1170 CB LEU A 73 -8.151 1.037 11.944 1.00 14.60 C ATOM 1171 CG LEU A 73 -8.836 1.601 10.703 1.00 15.14 C ATOM 1172 CD1 LEU A 73 -7.964 1.419 9.486 1.00 15.98 C ATOM 1173 CD2 LEU A 73 -10.177 0.915 10.505 1.00 15.74 C ATOM 1174 HA LEU A 73 -7.102 2.884 12.259 1.00 0.00 H ATOM 1175 OXT LEU A 73 -6.139 0.791 14.480 1.00 15.31 O ATOM 1176 HB2 LEU A 73 -7.800 0.034 11.702 1.00 0.00 H ATOM 1177 HB3 LEU A 73 -8.897 0.978 12.736 1.00 0.00 H ATOM 1178 HG LEU A 73 -9.000 2.669 10.843 1.00 0.00 H ATOM 1179 HD21 LEU A 73 -10.020 -0.156 10.378 1.00 0.00 H ATOM 1180 HD22 LEU A 73 -10.806 1.090 11.378 1.00 0.00 H ATOM 1181 HD23 LEU A 73 -10.663 1.320 9.618 1.00 0.00 H ATOM 1182 HD11 LEU A 73 -7.019 1.941 9.636 1.00 0.00 H ATOM 1183 HD12 LEU A 73 -7.773 0.357 9.333 1.00 0.00 H ATOM 1184 HD13 LEU A 73 -8.472 1.828 8.612 1.00 0.00 H ATOM 1185 H LEU A 73 -5.737 0.615 11.160 1.00 0.00 H TER 1186 LEU A 73 HETATM 1187 O HOH 1 -0.484 4.165 12.839 1.00 6.85 O HETATM 1188 O HOH 2 6.926 8.686 4.410 1.00 23.31 O HETATM 1189 O HOH 3 9.796 -7.466 -0.752 1.00 13.95 O HETATM 1190 O HOH 4 -4.099 -11.000 6.279 1.00 22.82 O HETATM 1191 O HOH 5 1.823 -14.426 6.589 1.00 29.96 O HETATM 1192 O HOH 6 1.778 3.179 10.930 1.00 14.48 O HETATM 1193 O HOH 7 12.977 0.380 8.408 1.00 16.15 O HETATM 1194 O HOH 8 11.506 4.141 -10.224 1.00 16.07 O HETATM 1195 O HOH 9 10.706 4.110 15.875 1.00 14.08 O HETATM 1196 O HOH 10 2.842 6.277 7.992 1.00 14.89 O HETATM 1197 O HOH 11 -8.298 -1.210 4.185 1.00 31.68 O HETATM 1198 O HOH 12 -2.698 -5.401 13.156 1.00 22.74 O HETATM 1199 O HOH 13 -5.695 -1.586 13.246 1.00 16.95 O HETATM 1200 O HOH 14 -6.308 2.751 2.067 1.00 15.48 O HETATM 1201 O HOH 15 3.900 -12.122 8.615 1.00 17.00 O HETATM 1202 O HOH 16 1.645 -4.298 -14.061 1.00 23.39 O HETATM 1203 O HOH 17 13.283 -5.822 -0.821 1.00 29.24 O HETATM 1204 O HOH 18 11.917 4.968 -2.441 1.00 15.06 O HETATM 1205 O HOH 19 -8.040 -5.609 0.627 1.00 24.84 O HETATM 1206 O HOH 20 9.996 5.530 6.484 1.00 18.04 O HETATM 1207 O HOH 21 -1.498 -11.693 8.989 1.00 31.28 O HETATM 1208 O HOH 22 -4.220 -10.385 3.671 1.00 17.87 O HETATM 1209 O HOH 23 3.116 1.217 -11.988 1.00 24.44 O HETATM 1210 O HOH 24 0.971 10.049 2.747 1.00 38.07 O HETATM 1211 O HOH 25 6.471 7.937 -6.829 1.00 18.14 O HETATM 1212 O HOH 26 12.929 2.034 -11.050 1.00 21.63 O HETATM 1213 O HOH 27 0.219 -6.904 -4.530 1.00 17.44 O HETATM 1214 O HOH 28 16.420 -0.149 -10.299 1.00102.47 O HETATM 1215 O HOH 29 -11.245 1.798 -0.311 1.00 23.99 O HETATM 1216 O HOH 30 4.003 -1.650 10.346 1.00 20.10 O HETATM 1217 O HOH 31 4.082 -3.537 -13.083 1.00 16.83 O HETATM 1218 O HOH 32 -1.368 9.857 -7.288 1.00 32.81 O HETATM 1219 O HOH 33 1.407 -5.413 11.437 1.00 23.34 O HETATM 1220 O HOH 34 8.144 1.749 -12.130 1.00 23.15 O HETATM 1221 O HOH 35 5.329 9.701 -5.125 1.00 25.47 O HETATM 1222 O HOH 36 -3.448 -8.388 -9.895 1.00 27.09 O HETATM 1223 O HOH 37 -9.805 3.778 0.874 1.00 24.04 O HETATM 1224 O HOH 38 -7.808 1.269 -11.586 1.00 24.66 O HETATM 1225 O HOH 39 -0.089 -5.315 13.597 1.00 29.13 O HETATM 1226 O HOH 40 -8.715 -3.361 2.151 1.00 24.37 O HETATM 1227 O HOH 41 -4.062 -3.376 14.496 1.00 23.59 O HETATM 1228 O HOH 42 -7.447 4.980 -15.116 1.00 23.22 O HETATM 1229 O HOH 43 0.278 10.469 5.193 1.00 29.45 O HETATM 1230 O HOH 44 -3.243 5.607 12.647 1.00 17.63 O HETATM 1231 O HOH 45 12.377 -3.353 -8.156 1.00 30.17 O HETATM 1232 O HOH 46 13.616 8.041 4.561 1.00 22.62 O HETATM 1233 O HOH 47 3.732 8.956 7.740 1.00 18.88 O HETATM 1234 O HOH 48 -8.426 -2.352 13.831 1.00 28.86 O HETATM 1235 O HOH 49 -9.327 -8.698 10.301 1.00 48.45 O HETATM 1236 O HOH 50 -5.395 -6.985 -8.384 1.00 23.34 O HETATM 1237 O HOH 51 2.510 7.708 -13.789 1.00 64.15 O HETATM 1238 O HOH 52 4.134 -0.484 14.046 1.00 49.32 O HETATM 1239 O HOH 53 3.265 1.940 13.259 1.00 33.26 O HETATM 1240 O HOH 54 6.661 -0.823 13.296 1.00 28.66 O HETATM 1241 O HOH 55 -7.708 11.299 0.700 1.00 30.88 O HETATM 1242 O HOH 56 12.500 4.621 0.312 1.00 26.06 O HETATM 1243 O HOH 57 0.641 -2.811 -15.978 1.00 32.24 O HETATM 1244 O HOH 58 1.942 -15.749 4.273 1.00 36.78 O HETATM 1245 O HOH 59 11.724 -4.629 -11.050 1.00 33.90 O HETATM 1246 O HOH 60 -2.345 -11.832 11.796 1.00 40.99 O HETATM 1247 O HOH 61 -12.618 1.565 -3.804 1.00 39.47 O HETATM 1248 O HOH 62 -4.655 0.097 -14.371 1.00 28.40 O HETATM 1249 O HOH 63 -7.846 -1.828 -12.093 1.00 33.77 O HETATM 1250 O HOH 64 5.912 -1.436 -14.162 1.00 33.32 O HETATM 1251 O HOH 65 5.824 0.046 7.099 1.00 28.43 O HETATM 1252 O HOH 66 -9.419 -7.654 6.167 1.00 24.46 O HETATM 1253 O HOH 67 3.407 -15.947 8.205 1.00 34.07 O HETATM 1254 O HOH 68 -4.830 2.043 -16.308 1.00 30.56 O HETATM 1255 O HOH 69 14.985 -10.607 -2.080 1.00 38.30 O HETATM 1256 O HOH 70 0.989 8.766 14.047 1.00 28.93 O HETATM 1257 O HOH 71 10.022 -5.960 -15.793 1.00 57.31 O HETATM 1258 O HOH 72 -4.195 -9.887 12.246 1.00 52.57 O HETATM 1259 O HOH 73 -10.650 -4.583 3.674 1.00 38.58 O HETATM 1260 O HOH 74 1.348 4.716 -13.684 1.00 51.54 O HETATM 1261 O HOH 75 -9.599 -5.332 -5.349 1.00 45.60 O HETATM 1262 O HOH 76 4.884 8.641 -8.927 1.00 28.59 O HETATM 1263 O HOH 77 9.912 -0.144 -13.398 1.00 32.67 O HETATM 1264 O HOH 78 -10.448 -4.069 -7.865 1.00 37.18 O HETATM 1265 O HOH 79 -2.690 9.315 -10.129 1.00 40.04 O HETATM 1266 O HOH 80 -11.750 0.156 2.121 1.00 35.66 O HETATM 1267 O HOH 81 -4.545 7.805 -13.235 1.00 32.77 O HETATM 1268 O HOH 82 -9.418 -7.626 1.800 1.00 32.39 O HETATM 1269 O HOH 83 8.785 -3.207 -13.668 1.00 29.92 O HETATM 1270 O HOH 84 -5.569 -4.821 16.148 1.00 54.33 O HETATM 1271 O HOH 85 -6.814 9.890 -2.941 1.00 34.02 O HETATM 1272 O HOH 86 -3.297 -7.995 13.909 1.00 35.54 O HETATM 1273 O HOH 87 -10.258 0.829 -10.949 1.00 30.01 O HETATM 1274 O HOH 88 5.680 1.246 -13.119 1.00 37.95 O HETATM 1275 O HOH 89 6.506 9.986 0.732 1.00 36.56 O HETATM 1276 O HOH 90 3.277 13.746 10.889 1.00 34.61 O HETATM 1277 O HOH 91 14.534 -1.260 -8.829 1.00 44.35 O HETATM 1278 O HOH 92 -13.360 3.249 -1.333 1.00 40.89 O HETATM 1279 O HOH 93 5.159 9.117 -2.516 1.00 57.88 O HETATM 1280 O HOH 94 8.574 -0.826 15.183 1.00 38.57 O HETATM 1281 O HOH 95 3.521 9.153 -0.403 1.00 30.20 O HETATM 1282 O HOH 96 5.538 -9.707 -14.268 1.00 60.20 O HETATM 1283 O HOH 97 9.064 10.141 -0.237 1.00 36.59 O HETATM 1284 O HOH 98 4.343 9.565 -14.201 1.00 39.90 O HETATM 1285 O HOH 99 -15.511 9.754 -4.095 1.00 40.78 O HETATM 1286 O HOH 100 10.029 1.233 16.847 1.00 46.32 O HETATM 1287 O HOH 101 -5.448 11.181 -4.996 1.00 46.23 O HETATM 1288 O HOH 102 -5.419 -2.396 -13.722 1.00 42.97 O HETATM 1289 O HOH 103 -9.498 8.252 -1.016 1.00 49.34 O HETATM 1290 O HOH 104 3.614 11.491 -2.800 1.00 53.97 O HETATM 1291 O HOH 105 -11.702 -1.454 7.464 1.00 44.75 O HETATM 1292 O HOH 106 13.910 -8.694 -6.805 1.00 73.55 O HETATM 1293 O HOH 107 4.021 -3.105 13.481 1.00 31.13 O HETATM 1294 O HOH 108 -6.392 -11.439 2.634 1.00 84.43 O HETATM 1295 O HOH 109 1.932 -6.839 -15.274 1.00 40.87 O HETATM 1296 O HOH 110 3.233 11.427 6.578 1.00 35.93 O HETATM 1297 O HOH 111 8.977 12.178 1.322 1.00105.43 O HETATM 1298 O HOH 112 -2.079 -1.962 15.613 1.00 38.22 O HETATM 1299 O HOH 113 -6.500 12.273 3.056 1.00 54.07 O HETATM 1300 O HOH 114 0.285 -0.769 15.318 1.00 45.13 O HETATM 1301 O HOH 115 14.860 -8.016 -2.954 1.00 39.71 O HETATM 1302 O HOH 116 -0.166 -17.341 -8.463 1.00 47.92 O HETATM 1303 O HOH 117 7.199 -8.509 -1.148 1.00 12.71 O HETATM 1304 O HOH 118 13.885 -9.247 0.196 1.00 21.96 O HETATM 1305 O HOH 119 2.411 -8.789 -4.492 1.00 17.00 O HETATM 1306 O HOH 120 14.093 -11.798 -4.604 1.00 24.15 O HETATM 1307 O HOH 121 7.125 -19.282 -5.019 1.00 31.80 O HETATM 1308 O HOH 122 12.523 -6.295 1.637 1.00 19.47 O HETATM 1309 O HOH 123 -3.990 -11.072 -9.673 1.00 30.14 O HETATM 1310 O HOH 124 6.441 -20.554 2.786 1.00 29.08 O HETATM 1311 O HOH 125 -8.589 -16.252 -8.199 1.00 35.39 O HETATM 1312 O HOH 126 9.529 -13.347 -11.019 1.00 43.49 O HETATM 1313 O HOH 127 2.172 -16.636 -7.374 1.00 38.15 O HETATM 1314 O HOH 128 4.267 -20.036 -5.202 1.00 89.28 O HETATM 1315 O HOH 129 8.756 -16.977 -8.122 1.00 43.56 O HETATM 1316 O HOH 130 -1.040 -21.507 -3.432 1.00 52.53 O HETATM 1317 O HOH 131 15.496 -13.960 -4.963 1.00 37.46 O HETATM 1318 O HOH 132 10.642 -10.333 -10.838 1.00 54.69 O HETATM 1319 N LEU A 133 11.269 -8.995 1.115 1.00 0.24 N HETATM 1320 CA LEU A 133 10.818 -10.401 0.950 1.00 0.07 C HETATM 1321 C LEU A 133 11.180 -10.881 -0.443 1.00 0.23 C HETATM 1322 O LEU A 133 11.006 -10.151 -1.414 1.00 -0.39 O HETATM 1323 N LEU A 133 11.680 -12.109 -0.544 1.00 -0.26 N HETATM 1324 CA LEU A 133 12.063 -12.668 -1.845 1.00 0.15 C HETATM 1325 C LEU A 133 10.889 -12.693 -2.821 1.00 0.21 C HETATM 1326 O LEU A 133 9.725 -12.735 -2.408 1.00 -0.39 O HETATM 1327 N LEU A 133 11.204 -12.680 -4.117 1.00 -0.26 N HETATM 1328 CA LEU A 133 10.182 -12.825 -5.150 1.00 0.13 C HETATM 1329 C LEU A 133 9.421 -14.144 -4.957 1.00 0.20 C HETATM 1330 O LEU A 133 8.199 -14.187 -5.082 1.00 -0.39 O HETATM 1331 N LEU A 133 10.150 -15.211 -4.633 1.00 -0.26 N HETATM 1332 CA LEU A 133 9.533 -16.527 -4.422 1.00 0.13 C HETATM 1333 C LEU A 133 8.536 -16.576 -3.259 1.00 0.20 C HETATM 1334 O LEU A 133 7.430 -17.102 -3.416 1.00 -0.39 O HETATM 1335 N LEU A 133 8.905 -16.018 -2.106 1.00 -0.26 N HETATM 1336 CA LEU A 133 7.980 -16.000 -0.975 1.00 0.13 C HETATM 1337 C LEU A 133 6.806 -15.051 -1.226 1.00 0.20 C HETATM 1338 O LEU A 133 5.690 -15.318 -0.780 1.00 -0.39 O HETATM 1339 N LEU A 133 7.062 -13.955 -1.948 1.00 -0.26 N HETATM 1340 CA LEU A 133 5.995 -13.050 -2.380 1.00 0.16 C HETATM 1341 C LEU A 133 5.004 -13.796 -3.270 1.00 0.21 C HETATM 1342 O LEU A 133 3.789 -13.693 -3.081 1.00 -0.39 O HETATM 1343 N LEU A 133 5.530 -14.561 -4.225 1.00 -0.26 N HETATM 1344 CA LEU A 133 4.685 -15.353 -5.115 1.00 0.15 C HETATM 1345 C LEU A 133 3.914 -16.461 -4.390 1.00 0.21 C HETATM 1346 O LEU A 133 2.814 -16.811 -4.808 1.00 -0.39 O HETATM 1347 N LEU A 133 4.476 -16.984 -3.298 1.00 -0.26 N HETATM 1348 CA LEU A 133 3.765 -17.947 -2.446 1.00 0.13 C HETATM 1349 C LEU A 133 2.535 -17.301 -1.813 1.00 0.20 C HETATM 1350 O LEU A 133 1.454 -17.891 -1.784 1.00 -0.39 O HETATM 1351 N LEU A 133 2.717 -16.079 -1.316 1.00 -0.26 N HETATM 1352 CA LEU A 133 1.628 -15.292 -0.745 1.00 0.13 C HETATM 1353 C LEU A 133 0.581 -14.952 -1.812 1.00 0.20 C HETATM 1354 O LEU A 133 -0.619 -15.102 -1.574 1.00 -0.39 O HETATM 1355 N LEU A 133 1.041 -14.516 -2.986 1.00 -0.26 N HETATM 1356 CA LEU A 133 0.148 -14.192 -4.107 1.00 0.13 C HETATM 1357 C LEU A 133 -0.702 -15.387 -4.545 1.00 0.20 C HETATM 1358 O LEU A 133 -1.909 -15.247 -4.752 1.00 -0.39 O HETATM 1359 N LEU A 133 -0.067 -16.551 -4.673 1.00 -0.26 N HETATM 1360 CA LEU A 133 -0.754 -17.775 -5.094 1.00 0.13 C HETATM 1361 C LEU A 133 -1.864 -18.166 -4.118 1.00 0.20 C HETATM 1362 O LEU A 133 -2.967 -18.522 -4.537 1.00 -0.39 O HETATM 1363 N LEU A 133 -1.568 -18.073 -2.822 1.00 -0.26 N HETATM 1364 CA LEU A 133 -2.527 -18.394 -1.760 1.00 0.13 C HETATM 1365 C LEU A 133 -3.724 -17.441 -1.728 1.00 0.20 C HETATM 1366 O LEU A 133 -4.818 -17.824 -1.306 1.00 -0.39 O HETATM 1367 N LEU A 133 -3.505 -16.204 -2.173 1.00 -0.26 N HETATM 1368 CA LEU A 133 -4.559 -15.190 -2.233 1.00 0.13 C HETATM 1369 C LEU A 133 -5.380 -15.286 -3.520 1.00 0.20 C HETATM 1370 O LEU A 133 -6.359 -14.554 -3.699 1.00 -0.39 O HETATM 1371 N LEU A 133 -4.977 -16.195 -4.406 1.00 -0.27 N HETATM 1372 CA LEU A 133 -5.662 -16.409 -5.679 1.00 0.12 C HETATM 1373 C LEU A 133 -5.269 -15.393 -6.731 1.00 0.20 C HETATM 1374 O LEU A 133 -6.019 -15.143 -7.676 1.00 -0.39 O HETATM 1375 N LEU A 133 -4.085 -14.806 -6.564 1.00 -0.26 N HETATM 1376 CA LEU A 133 -3.585 -13.784 -7.474 1.00 0.13 C HETATM 1377 C LEU A 133 -2.654 -14.377 -8.525 1.00 0.20 C HETATM 1378 O LEU A 133 -2.087 -15.456 -8.331 1.00 -0.39 O HETATM 1379 N LEU A 133 -2.502 -13.656 -9.634 1.00 -0.26 N HETATM 1380 CA LEU A 133 -1.528 -13.999 -10.666 1.00 0.13 C HETATM 1381 C LEU A 133 -0.111 -13.846 -10.110 1.00 0.21 C HETATM 1382 O LEU A 133 0.131 -12.974 -9.269 1.00 -0.39 O HETATM 1383 N LEU A 133 0.828 -14.700 -10.560 1.00 -0.25 N HETATM 1384 CA LEU A 133 2.207 -14.582 -10.089 1.00 0.13 C HETATM 1385 C LEU A 133 2.940 -13.397 -10.716 1.00 0.20 C HETATM 1386 O LEU A 133 2.527 -12.894 -11.765 1.00 -0.39 O HETATM 1387 N LEU A 133 4.011 -12.955 -10.063 1.00 -0.27 N HETATM 1388 CA LEU A 133 4.903 -11.952 -10.632 1.00 0.10 C HETATM 1389 C LEU A 133 5.863 -12.633 -11.608 1.00 0.06 C HETATM 1390 O LEU A 133 6.578 -13.569 -11.243 1.00 -0.57 O HETATM 1391 OXT LEU A 133 5.943 -12.265 -12.781 1.00 -0.57 O HETATM 1392 CB LEU A 133 5.704 -11.207 -9.541 1.00 -0.01 C HETATM 1393 CG1 LEU A 133 4.771 -10.362 -8.667 1.00 -0.05 C HETATM 1394 CD1 LEU A 133 5.387 -9.926 -7.344 1.00 -0.06 C HETATM 1395 H LEU A 133 5.661 -10.807 -6.764 1.00 0.02 H HETATM 1396 H LEU A 133 6.276 -9.327 -7.539 1.00 0.02 H HETATM 1397 H LEU A 133 4.663 -9.333 -6.785 1.00 0.02 H HETATM 1398 H LEU A 133 3.903 -10.978 -8.432 1.00 0.03 H HETATM 1399 H LEU A 133 4.535 -9.457 -9.227 1.00 0.03 H HETATM 1400 CG2 LEU A 133 6.775 -10.334 -10.177 1.00 -0.06 C HETATM 1401 H LEU A 133 7.456 -10.959 -10.755 1.00 0.02 H HETATM 1402 H LEU A 133 6.303 -9.604 -10.835 1.00 0.02 H HETATM 1403 H LEU A 133 7.331 -9.816 -9.396 1.00 0.02 H HETATM 1404 H LEU A 133 6.190 -11.946 -8.904 1.00 0.03 H HETATM 1405 H LEU A 133 4.295 -11.212 -11.153 1.00 0.07 H HETATM 1406 H LEU A 133 4.214 -13.329 -9.136 1.00 0.19 H HETATM 1407 CB LEU A 133 2.843 -15.899 -10.544 1.00 -0.01 C HETATM 1408 CG LEU A 133 2.073 -16.288 -11.749 1.00 -0.03 C HETATM 1409 CD LEU A 133 0.664 -15.816 -11.513 1.00 0.04 C HETATM 1410 H LEU A 133 0.167 -15.509 -12.433 1.00 0.05 H HETATM 1411 H LEU A 133 0.019 -16.605 -11.125 1.00 0.05 H HETATM 1412 H LEU A 133 2.106 -17.366 -11.907 1.00 0.03 H HETATM 1413 H LEU A 133 2.494 -15.838 -12.648 1.00 0.03 H HETATM 1414 H LEU A 133 2.799 -16.663 -9.768 1.00 0.03 H HETATM 1415 H LEU A 133 3.906 -15.786 -10.758 1.00 0.03 H HETATM 1416 H LEU A 133 2.257 -14.410 -9.014 1.00 0.08 H HETATM 1417 CB LEU A 133 -1.715 -13.101 -11.890 1.00 -0.02 C HETATM 1418 H LEU A 133 -2.720 -13.237 -12.289 1.00 0.03 H HETATM 1419 H LEU A 133 -1.576 -12.060 -11.600 1.00 0.03 H HETATM 1420 H LEU A 133 -0.982 -13.369 -12.651 1.00 0.03 H HETATM 1421 H LEU A 133 -1.682 -15.035 -10.969 1.00 0.08 H HETATM 1422 H LEU A 133 -3.089 -12.832 -9.768 1.00 0.19 H HETATM 1423 CB LEU A 133 -2.837 -12.696 -6.693 1.00 -0.00 C HETATM 1424 CG LEU A 133 -3.704 -11.873 -5.750 1.00 -0.00 C HETATM 1425 SD LEU A 133 -2.753 -10.678 -4.782 1.00 -0.16 S HETATM 1426 CE LEU A 133 -2.156 -9.573 -6.060 1.00 -0.02 C HETATM 1427 H LEU A 133 -1.548 -10.135 -6.769 1.00 0.03 H HETATM 1428 H LEU A 133 -3.005 -9.128 -6.580 1.00 0.03 H HETATM 1429 H LEU A 133 -1.554 -8.786 -5.606 1.00 0.03 H HETATM 1430 H LEU A 133 -4.183 -12.560 -5.053 1.00 0.04 H HETATM 1431 H LEU A 133 -4.419 -11.317 -6.356 1.00 0.04 H HETATM 1432 H LEU A 133 -2.427 -12.005 -7.429 1.00 0.03 H HETATM 1433 H LEU A 133 -2.095 -13.204 -6.077 1.00 0.03 H HETATM 1434 H LEU A 133 -4.447 -13.349 -7.981 1.00 0.08 H HETATM 1435 H LEU A 133 -3.507 -15.082 -5.770 1.00 0.19 H HETATM 1436 H LEU A 133 -6.733 -16.312 -5.503 1.00 0.08 H HETATM 1437 H LEU A 133 -5.384 -17.397 -6.047 1.00 0.08 H HETATM 1438 H LEU A 133 -4.159 -16.764 -4.188 1.00 0.19 H HETATM 1439 CB LEU A 133 -3.963 -13.787 -2.088 1.00 -0.01 C HETATM 1440 CG LEU A 133 -3.401 -13.390 -0.720 1.00 -0.04 C HETATM 1441 CD1 LEU A 133 -2.500 -12.169 -0.861 1.00 -0.06 C HETATM 1442 H LEU A 133 -1.675 -12.403 -1.534 1.00 0.02 H HETATM 1443 H LEU A 133 -3.077 -11.338 -1.267 1.00 0.02 H HETATM 1444 H LEU A 133 -2.106 -11.895 0.118 1.00 0.02 H HETATM 1445 CD2 LEU A 133 -4.508 -13.133 0.303 1.00 -0.06 C HETATM 1446 H LEU A 133 -5.147 -12.324 -0.051 1.00 0.02 H HETATM 1447 H LEU A 133 -5.102 -14.038 0.429 1.00 0.02 H HETATM 1448 H LEU A 133 -4.061 -12.855 1.258 1.00 0.02 H HETATM 1449 H LEU A 133 -2.812 -14.227 -0.346 1.00 0.03 H HETATM 1450 H LEU A 133 -4.788 -13.099 -2.275 1.00 0.03 H HETATM 1451 H LEU A 133 -3.114 -13.759 -2.771 1.00 0.03 H HETATM 1452 H LEU A 133 -5.235 -15.380 -1.399 1.00 0.08 H HETATM 1453 H LEU A 133 -2.566 -15.954 -2.484 1.00 0.19 H HETATM 1454 CB LEU A 133 -1.830 -18.401 -0.398 1.00 -0.02 C HETATM 1455 H LEU A 133 -1.038 -19.150 -0.401 1.00 0.03 H HETATM 1456 H LEU A 133 -1.402 -17.417 -0.205 1.00 0.03 H HETATM 1457 H LEU A 133 -2.556 -18.641 0.379 1.00 0.03 H HETATM 1458 H LEU A 133 -2.916 -19.388 -1.982 1.00 0.08 H HETATM 1459 H LEU A 133 -0.632 -17.765 -2.557 1.00 0.19 H HETATM 1460 CB LEU A 133 0.246 -18.922 -5.267 1.00 -0.02 C HETATM 1461 H LEU A 133 0.981 -18.650 -6.025 1.00 0.03 H HETATM 1462 H LEU A 133 0.751 -19.108 -4.319 1.00 0.03 H HETATM 1463 H LEU A 133 -0.285 -19.821 -5.580 1.00 0.03 H HETATM 1464 H LEU A 133 -1.223 -17.574 -6.057 1.00 0.08 H HETATM 1465 H LEU A 133 0.932 -16.592 -4.471 1.00 0.19 H HETATM 1466 CB LEU A 133 0.939 -13.642 -5.300 1.00 -0.01 C HETATM 1467 CG LEU A 133 1.495 -12.232 -5.091 1.00 -0.02 C HETATM 1468 CD LEU A 133 2.291 -11.750 -6.302 1.00 0.06 C HETATM 1469 NE LEU A 133 1.434 -11.396 -7.436 1.00 -0.27 N HETATM 1470 CZ LEU A 133 0.965 -10.175 -7.689 1.00 0.29 C HETATM 1471 NH1 LEU A 133 0.189 -9.967 -8.743 1.00 -0.28 N HETATM 1472 H LEU A 133 -0.050 -10.742 -9.361 1.00 0.26 H HETATM 1473 H LEU A 133 -0.170 -9.032 -8.936 1.00 0.26 H HETATM 1474 NH2 LEU A 133 1.260 -9.154 -6.890 1.00 -0.28 N HETATM 1475 H LEU A 133 1.852 -9.301 -6.072 1.00 0.26 H HETATM 1476 H LEU A 133 0.895 -8.224 -7.095 1.00 0.26 H HETATM 1477 H LEU A 133 1.176 -12.142 -8.082 1.00 0.26 H HETATM 1478 H LEU A 133 2.946 -12.562 -6.617 1.00 0.07 H HETATM 1479 H LEU A 133 2.842 -10.857 -6.007 1.00 0.07 H HETATM 1480 H LEU A 133 2.162 -12.251 -4.229 1.00 0.03 H HETATM 1481 H LEU A 133 0.656 -11.552 -4.940 1.00 0.03 H HETATM 1482 H LEU A 133 0.252 -13.594 -6.145 1.00 0.03 H HETATM 1483 H LEU A 133 1.792 -14.304 -5.452 1.00 0.03 H HETATM 1484 H LEU A 133 -0.533 -13.421 -3.746 1.00 0.08 H HETATM 1485 H LEU A 133 2.047 -14.404 -3.110 1.00 0.19 H HETATM 1486 CB LEU A 133 2.164 -14.008 -0.042 1.00 -0.00 C HETATM 1487 CG1 LEU A 133 2.932 -14.386 1.231 1.00 -0.05 C HETATM 1488 CD1 LEU A 133 3.798 -13.270 1.803 1.00 -0.06 C HETATM 1489 H LEU A 133 4.540 -12.971 1.062 1.00 0.02 H HETATM 1490 H LEU A 133 3.169 -12.416 2.054 1.00 0.02 H HETATM 1491 H LEU A 133 4.303 -13.627 2.701 1.00 0.02 H HETATM 1492 H LEU A 133 3.601 -15.205 0.968 1.00 0.03 H HETATM 1493 H LEU A 133 2.189 -14.633 1.990 1.00 0.03 H HETATM 1494 CG2 LEU A 133 1.028 -13.032 0.278 1.00 -0.06 C HETATM 1495 H LEU A 133 0.531 -12.739 -0.647 1.00 0.02 H HETATM 1496 H LEU A 133 0.310 -13.516 0.940 1.00 0.02 H HETATM 1497 H LEU A 133 1.437 -12.148 0.767 1.00 0.02 H HETATM 1498 H LEU A 133 2.846 -13.504 -0.727 1.00 0.03 H HETATM 1499 H LEU A 133 1.140 -15.899 0.018 1.00 0.08 H HETATM 1500 H LEU A 133 3.654 -15.677 -1.335 1.00 0.19 H HETATM 1501 CB LEU A 133 4.682 -18.509 -1.353 1.00 -0.00 C HETATM 1502 CG LEU A 133 5.602 -19.634 -1.805 1.00 0.00 C HETATM 1503 CD LEU A 133 4.928 -21.003 -1.757 1.00 0.04 C HETATM 1504 OE1 LEU A 133 5.235 -21.785 -0.829 1.00 -0.57 O HETATM 1505 OE2 LEU A 133 4.090 -21.298 -2.636 1.00 -0.57 O HETATM 1506 H LEU A 133 6.457 -19.659 -1.129 1.00 0.04 H HETATM 1507 H LEU A 133 5.887 -19.438 -2.839 1.00 0.04 H HETATM 1508 H LEU A 133 4.035 -18.922 -0.579 1.00 0.03 H HETATM 1509 H LEU A 133 5.322 -17.690 -1.026 1.00 0.03 H HETATM 1510 H LEU A 133 3.445 -18.773 -3.081 1.00 0.08 H HETATM 1511 H LEU A 133 5.425 -16.707 -3.048 1.00 0.19 H HETATM 1512 CB LEU A 133 5.487 -15.901 -6.301 1.00 0.08 C HETATM 1513 CG LEU A 133 5.563 -14.915 -7.463 1.00 0.18 C HETATM 1514 OD1 LEU A 133 4.687 -14.060 -7.631 1.00 -0.40 O HETATM 1515 ND2 LEU A 133 6.606 -15.038 -8.277 1.00 -0.30 N HETATM 1516 H LEU A 133 6.705 -14.412 -9.077 1.00 0.18 H HETATM 1517 H LEU A 133 7.307 -15.758 -8.102 1.00 0.18 H HETATM 1518 H LEU A 133 4.987 -16.802 -6.657 1.00 0.06 H HETATM 1519 H LEU A 133 6.503 -16.095 -5.958 1.00 0.06 H HETATM 1520 H LEU A 133 3.928 -14.672 -5.505 1.00 0.08 H HETATM 1521 H LEU A 133 6.543 -14.594 -4.337 1.00 0.19 H HETATM 1522 CB LEU A 133 6.546 -11.803 -3.126 1.00 0.09 C HETATM 1523 OG1 LEU A 133 7.445 -11.086 -2.272 1.00 -0.39 O HETATM 1524 H LEU A 133 8.175 -11.658 -2.026 1.00 0.21 H HETATM 1525 CG2 LEU A 133 5.415 -10.863 -3.546 1.00 -0.03 C HETATM 1526 H LEU A 133 4.732 -11.392 -4.211 1.00 0.03 H HETATM 1527 H LEU A 133 4.875 -10.528 -2.660 1.00 0.03 H HETATM 1528 H LEU A 133 5.834 -10.001 -4.065 1.00 0.03 H HETATM 1529 H LEU A 133 7.065 -12.151 -4.019 1.00 0.06 H HETATM 1530 H LEU A 133 5.488 -12.695 -1.483 1.00 0.08 H HETATM 1531 H LEU A 133 8.026 -13.744 -2.205 1.00 0.19 H HETATM 1532 CB LEU A 133 8.693 -15.680 0.342 1.00 -0.00 C HETATM 1533 CG LEU A 133 7.878 -16.035 1.601 1.00 0.00 C HETATM 1534 CD LEU A 133 7.658 -17.535 1.791 1.00 0.04 C HETATM 1535 OE1 LEU A 133 8.527 -18.333 1.383 1.00 -0.57 O HETATM 1536 OE2 LEU A 133 6.616 -17.905 2.369 1.00 -0.57 O HETATM 1537 H LEU A 133 6.896 -15.574 1.493 1.00 0.04 H HETATM 1538 H LEU A 133 8.440 -15.677 2.464 1.00 0.04 H HETATM 1539 H LEU A 133 8.866 -14.604 0.362 1.00 0.03 H HETATM 1540 H LEU A 133 9.604 -16.277 0.369 1.00 0.03 H HETATM 1541 H LEU A 133 7.572 -17.006 -0.879 1.00 0.08 H HETATM 1542 H LEU A 133 9.832 -15.604 -2.013 1.00 0.19 H HETATM 1543 CB LEU A 133 10.577 -17.654 -4.309 1.00 -0.00 C HETATM 1544 CG LEU A 133 11.972 -17.231 -3.869 1.00 0.00 C HETATM 1545 CD LEU A 133 12.783 -16.612 -4.995 1.00 0.04 C HETATM 1546 OE1 LEU A 133 13.326 -15.508 -4.791 1.00 -0.57 O HETATM 1547 OE2 LEU A 133 12.869 -17.219 -6.087 1.00 -0.57 O HETATM 1548 H LEU A 133 12.499 -18.122 -3.529 1.00 0.04 H HETATM 1549 H LEU A 133 11.862 -16.481 -3.086 1.00 0.04 H HETATM 1550 H LEU A 133 10.686 -18.072 -5.310 1.00 0.03 H HETATM 1551 H LEU A 133 10.209 -18.337 -3.543 1.00 0.03 H HETATM 1552 H LEU A 133 8.947 -16.701 -5.324 1.00 0.08 H HETATM 1553 H LEU A 133 11.160 -15.112 -4.529 1.00 0.19 H HETATM 1554 CB LEU A 133 10.780 -12.766 -6.589 1.00 -0.00 C HETATM 1555 CG1 LEU A 133 11.652 -11.519 -6.772 1.00 -0.05 C HETATM 1556 CD1 LEU A 133 12.372 -11.444 -8.121 1.00 -0.06 C HETATM 1557 H LEU A 133 13.026 -12.309 -8.231 1.00 0.02 H HETATM 1558 H LEU A 133 11.636 -11.439 -8.925 1.00 0.02 H HETATM 1559 H LEU A 133 12.965 -10.531 -8.164 1.00 0.02 H HETATM 1560 H LEU A 133 12.421 -11.550 -6.000 1.00 0.03 H HETATM 1561 H LEU A 133 10.991 -10.655 -6.714 1.00 0.03 H HETATM 1562 CG2 LEU A 133 9.665 -12.810 -7.643 1.00 -0.06 C HETATM 1563 H LEU A 133 9.100 -13.736 -7.534 1.00 0.02 H HETATM 1564 H LEU A 133 9.000 -11.958 -7.502 1.00 0.02 H HETATM 1565 H LEU A 133 10.106 -12.768 -8.639 1.00 0.02 H HETATM 1566 H LEU A 133 11.414 -13.642 -6.726 1.00 0.03 H HETATM 1567 H LEU A 133 9.497 -11.983 -5.045 1.00 0.08 H HETATM 1568 H LEU A 133 12.180 -12.566 -4.392 1.00 0.19 H HETATM 1569 CB LEU A 133 12.619 -14.087 -1.691 1.00 0.08 C HETATM 1570 OG LEU A 133 11.605 -14.988 -1.284 1.00 -0.39 O HETATM 1571 H LEU A 133 10.906 -15.000 -1.942 1.00 0.21 H HETATM 1572 H LEU A 133 13.402 -14.075 -0.932 1.00 0.06 H HETATM 1573 H LEU A 133 13.012 -14.415 -2.653 1.00 0.06 H HETATM 1574 H LEU A 133 12.837 -12.016 -2.249 1.00 0.08 H HETATM 1575 H LEU A 133 11.799 -12.672 0.298 1.00 0.19 H HETATM 1576 CB LEU A 133 9.306 -10.493 1.166 1.00 0.01 C HETATM 1577 CG LEU A 133 8.704 -11.900 1.192 1.00 -0.04 C HETATM 1578 CD1 LEU A 133 9.165 -12.656 2.420 1.00 -0.06 C HETATM 1579 H LEU A 133 8.784 -12.161 3.314 1.00 0.02 H HETATM 1580 H LEU A 133 8.787 -13.677 2.380 1.00 0.02 H HETATM 1581 H LEU A 133 10.255 -12.671 2.448 1.00 0.02 H HETATM 1582 CD2 LEU A 133 7.193 -11.864 1.130 1.00 -0.06 C HETATM 1583 H LEU A 133 6.808 -12.883 1.085 1.00 0.02 H HETATM 1584 H LEU A 133 6.806 -11.367 2.019 1.00 0.02 H HETATM 1585 H LEU A 133 6.880 -11.317 0.241 1.00 0.02 H HETATM 1586 H LEU A 133 9.059 -12.423 0.304 1.00 0.03 H HETATM 1587 H LEU A 133 8.848 -9.985 0.317 1.00 0.03 H HETATM 1588 H LEU A 133 9.115 -10.065 2.150 1.00 0.03 H HETATM 1589 H LEU A 133 11.312 -11.033 1.688 1.00 0.11 H HETATM 1590 H LEU A 133 12.277 -8.943 0.969 1.00 0.20 H HETATM 1591 H LEU A 133 10.795 -8.405 0.432 1.00 0.20 H HETATM 1592 H LEU A 133 11.043 -8.675 2.057 1.00 0.20 H CONECT 1 2 16 17 18 CONECT 16 1 CONECT 17 1 CONECT 18 1 CONECT 1319 1320 1590 1591 1592 CONECT 1320 1319 1321 1576 1589 CONECT 1321 1320 1322 1323 CONECT 1322 1321 CONECT 1323 1321 1324 1575 CONECT 1324 1323 1325 1569 1574 CONECT 1325 1324 1326 1327 CONECT 1326 1325 CONECT 1327 1325 1328 1568 CONECT 1328 1327 1329 1554 1567 CONECT 1329 1328 1330 1331 CONECT 1330 1329 CONECT 1331 1329 1332 1553 CONECT 1332 1331 1333 1543 1552 CONECT 1333 1332 1334 1335 CONECT 1334 1333 CONECT 1335 1333 1336 1542 CONECT 1336 1335 1337 1532 1541 CONECT 1337 1336 1338 1339 CONECT 1338 1337 CONECT 1339 1337 1340 1531 CONECT 1340 1339 1341 1522 1530 CONECT 1341 1340 1342 1343 CONECT 1342 1341 CONECT 1343 1341 1344 1521 CONECT 1344 1343 1345 1512 1520 CONECT 1345 1344 1346 1347 CONECT 1346 1345 CONECT 1347 1345 1348 1511 CONECT 1348 1347 1349 1501 1510 CONECT 1349 1348 1350 1351 CONECT 1350 1349 CONECT 1351 1349 1352 1500 CONECT 1352 1351 1353 1486 1499 CONECT 1353 1352 1354 1355 CONECT 1354 1353 CONECT 1355 1353 1356 1485 CONECT 1356 1355 1357 1466 1484 CONECT 1357 1356 1358 1359 CONECT 1358 1357 CONECT 1359 1357 1360 1465 CONECT 1360 1359 1361 1460 1464 CONECT 1361 1360 1362 1363 CONECT 1362 1361 CONECT 1363 1361 1364 1459 CONECT 1364 1363 1365 1454 1458 CONECT 1365 1364 1366 1367 CONECT 1366 1365 CONECT 1367 1365 1368 1453 CONECT 1368 1367 1369 1439 1452 CONECT 1369 1368 1370 1371 CONECT 1370 1369 CONECT 1371 1369 1372 1438 CONECT 1372 1371 1373 1436 1437 CONECT 1373 1372 1374 1375 CONECT 1374 1373 CONECT 1375 1373 1376 1435 CONECT 1376 1375 1377 1423 1434 CONECT 1377 1376 1378 1379 CONECT 1378 1377 CONECT 1379 1377 1380 1422 CONECT 1380 1379 1381 1417 1421 CONECT 1381 1380 1382 1383 CONECT 1382 1381 CONECT 1383 1381 1384 1409 CONECT 1384 1383 1385 1407 1416 CONECT 1385 1384 1386 1387 CONECT 1386 1385 CONECT 1387 1385 1388 1406 CONECT 1388 1387 1389 1392 1405 CONECT 1389 1388 1390 1391 CONECT 1390 1389 CONECT 1391 1389 CONECT 1392 1388 1393 1400 1404 CONECT 1393 1392 1394 1398 1399 CONECT 1394 1393 1395 1396 1397 CONECT 1395 1394 CONECT 1396 1394 CONECT 1397 1394 CONECT 1398 1393 CONECT 1399 1393 CONECT 1400 1392 1401 1402 1403 CONECT 1401 1400 CONECT 1402 1400 CONECT 1403 1400 CONECT 1404 1392 CONECT 1405 1388 CONECT 1406 1387 CONECT 1407 1384 1408 1414 1415 CONECT 1408 1407 1409 1412 1413 CONECT 1409 1383 1408 1410 1411 CONECT 1410 1409 CONECT 1411 1409 CONECT 1412 1408 CONECT 1413 1408 CONECT 1414 1407 CONECT 1415 1407 CONECT 1416 1384 CONECT 1417 1380 1418 1419 1420 CONECT 1418 1417 CONECT 1419 1417 CONECT 1420 1417 CONECT 1421 1380 CONECT 1422 1379 CONECT 1423 1376 1424 1432 1433 CONECT 1424 1423 1425 1430 1431 CONECT 1425 1424 1426 CONECT 1426 1425 1427 1428 1429 CONECT 1427 1426 CONECT 1428 1426 CONECT 1429 1426 CONECT 1430 1424 CONECT 1431 1424 CONECT 1432 1423 CONECT 1433 1423 CONECT 1434 1376 CONECT 1435 1375 CONECT 1436 1372 CONECT 1437 1372 CONECT 1438 1371 CONECT 1439 1368 1440 1450 1451 CONECT 1440 1439 1441 1445 1449 CONECT 1441 1440 1442 1443 1444 CONECT 1442 1441 CONECT 1443 1441 CONECT 1444 1441 CONECT 1445 1440 1446 1447 1448 CONECT 1446 1445 CONECT 1447 1445 CONECT 1448 1445 CONECT 1449 1440 CONECT 1450 1439 CONECT 1451 1439 CONECT 1452 1368 CONECT 1453 1367 CONECT 1454 1364 1455 1456 1457 CONECT 1455 1454 CONECT 1456 1454 CONECT 1457 1454 CONECT 1458 1364 CONECT 1459 1363 CONECT 1460 1360 1461 1462 1463 CONECT 1461 1460 CONECT 1462 1460 CONECT 1463 1460 CONECT 1464 1360 CONECT 1465 1359 CONECT 1466 1356 1467 1482 1483 CONECT 1467 1466 1468 1480 1481 CONECT 1468 1467 1469 1478 1479 CONECT 1469 1468 1470 1477 CONECT 1470 1469 1471 1474 CONECT 1471 1470 1472 1473 CONECT 1472 1471 CONECT 1473 1471 CONECT 1474 1470 1475 1476 CONECT 1475 1474 CONECT 1476 1474 CONECT 1477 1469 CONECT 1478 1468 CONECT 1479 1468 CONECT 1480 1467 CONECT 1481 1467 CONECT 1482 1466 CONECT 1483 1466 CONECT 1484 1356 CONECT 1485 1355 CONECT 1486 1352 1487 1494 1498 CONECT 1487 1486 1488 1492 1493 CONECT 1488 1487 1489 1490 1491 CONECT 1489 1488 CONECT 1490 1488 CONECT 1491 1488 CONECT 1492 1487 CONECT 1493 1487 CONECT 1494 1486 1495 1496 1497 CONECT 1495 1494 CONECT 1496 1494 CONECT 1497 1494 CONECT 1498 1486 CONECT 1499 1352 CONECT 1500 1351 CONECT 1501 1348 1502 1508 1509 CONECT 1502 1501 1503 1506 1507 CONECT 1503 1502 1504 1505 CONECT 1504 1503 CONECT 1505 1503 CONECT 1506 1502 CONECT 1507 1502 CONECT 1508 1501 CONECT 1509 1501 CONECT 1510 1348 CONECT 1511 1347 CONECT 1512 1344 1513 1518 1519 CONECT 1513 1512 1514 1515 CONECT 1514 1513 CONECT 1515 1513 1516 1517 CONECT 1516 1515 CONECT 1517 1515 CONECT 1518 1512 CONECT 1519 1512 CONECT 1520 1344 CONECT 1521 1343 CONECT 1522 1340 1523 1525 1529 CONECT 1523 1522 1524 CONECT 1524 1523 CONECT 1525 1522 1526 1527 1528 CONECT 1526 1525 CONECT 1527 1525 CONECT 1528 1525 CONECT 1529 1522 CONECT 1530 1340 CONECT 1531 1339 CONECT 1532 1336 1533 1539 1540 CONECT 1533 1532 1534 1537 1538 CONECT 1534 1533 1535 1536 CONECT 1535 1534 CONECT 1536 1534 CONECT 1537 1533 CONECT 1538 1533 CONECT 1539 1532 CONECT 1540 1532 CONECT 1541 1336 CONECT 1542 1335 CONECT 1543 1332 1544 1550 1551 CONECT 1544 1543 1545 1548 1549 CONECT 1545 1544 1546 1547 CONECT 1546 1545 CONECT 1547 1545 CONECT 1548 1544 CONECT 1549 1544 CONECT 1550 1543 CONECT 1551 1543 CONECT 1552 1332 CONECT 1553 1331 CONECT 1554 1328 1555 1562 1566 CONECT 1555 1554 1556 1560 1561 CONECT 1556 1555 1557 1558 1559 CONECT 1557 1556 CONECT 1558 1556 CONECT 1559 1556 CONECT 1560 1555 CONECT 1561 1555 CONECT 1562 1554 1563 1564 1565 CONECT 1563 1562 CONECT 1564 1562 CONECT 1565 1562 CONECT 1566 1554 CONECT 1567 1328 CONECT 1568 1327 CONECT 1569 1324 1570 1572 1573 CONECT 1570 1569 1571 CONECT 1571 1570 CONECT 1572 1569 CONECT 1573 1569 CONECT 1574 1324 CONECT 1575 1323 CONECT 1576 1320 1577 1587 1588 CONECT 1577 1576 1578 1582 1586 CONECT 1578 1577 1579 1580 1581 CONECT 1579 1578 CONECT 1580 1578 CONECT 1581 1578 CONECT 1582 1577 1583 1584 1585 CONECT 1583 1582 CONECT 1584 1582 CONECT 1585 1582 CONECT 1586 1577 CONECT 1587 1576 CONECT 1588 1576 CONECT 1589 1320 CONECT 1590 1319 CONECT 1591 1319 CONECT 1592 1319 MASTER 0 0 0 0 0 0 0 0 1591 1 278 6 END
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Entry Information
PDB ID
3plu
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Ubiquitin-like modifier HUB1, Hub-1
Ligand Name
19-mer
EC.Number
E.C.-.-.-.-
Resolution
1.4(Å)
Affinity (Kd/Ki/IC50)
Kd=1.69uM
Release Year
2011
Protein/NA Sequence
Check fasta file
Primary Reference
(2011) Nature Vol. 474: pp. 173-178
Ligand Properties
Formula
C
8
3
H
1
4
4
N
2
2
O
2
8
S
Molecular Weight
1930.230
Exact Mass
1929.020
No. of atoms
278
No. of bonds
278
Polar Surface Area
837.61
LOGP Value
1.24 (
Computed with XLOGP3
)
-1.63 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 20
No. of Hydrogen Bond Acceptors: 28
No. of Rotatable Bonds: 79
No. of Nitrogen and Oxygen Atoms: 50
No. of Rings: 1
Canonical SMILES
CSCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H](CC)C)C(=O)O)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH3+])CO)CCC(=O)O)CCC(=O)O)CC(=O)N)CCC(=O)O)CCC[NH+]=C(N)N)C)C)CC(C)C
InChI String
InChI=1S/C83H142N22O28S/c1-16-40(8)62(78(128)96-48(21-19-30-88-83(86)87)70(120)91-43(11)66(116)90-44(12)67(117)98-53(34-39(6)7)69(119)89-36-58(109)93-52(29-32-134-15)71(121)92-45(13)81(131)105-31-20-22-56(105)77(127)103-64(82(132)133)42(10)18-3)101-73(123)50(24-27-60(112)113)95-75(125)54(35-57(85)108)99-80(130)65(46(14)107)104-74(124)51(25-28-61(114)115)94-72(122)49(23-26-59(110)111)97-79(129)63(41(9)17-2)102-76(126)55(37-106)100-68(118)47(84)33-38(4)5/h38-56,62-65,106-107H,16-37,84H2,1-15H3,(H2,85,108)(H,89,119)(H,90,116)(H,91,120)(H,92,121)(H,93,109)(H,94,122)(H,95,125)(H,96,128)(H,97,129)(H,98,117)(H,99,130)(H,100,118)(H,101,123)(H,102,126)(H,103,127)(H,104,124)(H,110,111)(H,112,113)(H,114,115)(H,132,133)(H4,86,87,88)/p+2/t40-,41-,42-,43-,44-,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,62-,63-,64-,65-/m0/s1
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UniProtKB AC
UniProt accession number (AC):
Q12420
Q6Q546
Entrez Gene ID
NCBI Entrez Gene ID:
854485
855767
ASD
Information of known allosteric effects of PDB entries
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