Browse entries in the PDBbind-CN Database
HEADER 4O36_COMPLEX COMPND 4O36_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 B 101 ASN TYR CYS ASN GLN MET MET LYS SER ARG ASN LEU THR SEQRES 2 B 101 LYS ASP ARG CYS LYS PRO VAL ASN THR PHE VAL HIS GLU SEQRES 3 B 101 SER LEU ALA ASP VAL GLN ALA VAL CYS SER GLN LYS ASN SEQRES 4 B 101 VAL ALA CYS LYS ASN GLY GLN THR ASN CYS TYR GLN SER SEQRES 5 B 101 TYR SER THR MET SER ILE THR ASP CYS ARG GLU THR GLY SEQRES 6 B 101 SER SER LYS TYR PRO ASN CYS ALA TYR LYS THR THR GLN SEQRES 7 B 101 ALA ASN LYS HIS ILE ILE VAL ALA CYS GLU GLY ASN PRO SEQRES 8 B 101 TYR VAL PRO VAL HIS PHE ASP ALA SER VAL HET GLU A 215 205 SSBOND 1 CYS B 65 CYS B 72 SSBOND 2 CYS B 26 CYS B 84 SSBOND 3 CYS B 40 CYS B 95 SSBOND 4 CYS B 58 CYS B 110 ATOM 1 N ASN B 24 -28.864 -6.973 -2.410 1.00 28.98 N ATOM 2 CA ASN B 24 -28.256 -8.175 -1.948 1.00 26.03 C ATOM 3 C ASN B 24 -27.727 -7.882 -0.530 1.00 25.30 C ATOM 4 O ASN B 24 -27.728 -6.737 -0.070 1.00 24.07 O ATOM 5 CB ASN B 24 -27.179 -8.571 -2.977 1.00 26.85 C ATOM 6 CG ASN B 24 -26.067 -7.520 -3.134 1.00 22.95 C ATOM 7 OD1 ASN B 24 -25.280 -7.298 -2.247 1.00 24.67 O ATOM 8 ND2 ASN B 24 -25.978 -6.903 -4.304 1.00 30.36 N ATOM 9 HD22 ASN B 24 -26.667 -7.110 -5.055 1.00 0.00 H ATOM 10 HD21 ASN B 24 -25.219 -6.212 -4.471 1.00 0.00 H ATOM 11 HN3 ASN B 24 -28.155 -6.212 -2.427 1.00 0.00 H ATOM 12 HN2 ASN B 24 -29.641 -6.711 -1.770 1.00 0.00 H ATOM 13 HN1 ASN B 24 -29.238 -7.122 -3.369 1.00 0.00 H ATOM 14 N TYR B 25 -27.286 -8.913 0.119 1.00 21.32 N ATOM 15 CA TYR B 25 -26.703 -8.837 1.444 1.00 22.46 C ATOM 16 C TYR B 25 -25.561 -7.792 1.532 1.00 18.94 C ATOM 17 O TYR B 25 -25.476 -6.980 2.480 1.00 17.83 O ATOM 18 CB TYR B 25 -26.214 -10.225 1.793 1.00 22.36 C ATOM 19 CG TYR B 25 -25.385 -10.300 3.043 1.00 18.80 C ATOM 20 CD1 TYR B 25 -25.919 -10.337 4.285 1.00 16.44 C ATOM 21 CD2 TYR B 25 -24.004 -10.187 2.964 1.00 16.20 C ATOM 22 CE1 TYR B 25 -25.165 -10.400 5.438 1.00 16.96 C ATOM 23 CE2 TYR B 25 -23.234 -10.210 4.078 1.00 16.89 C ATOM 24 CZ TYR B 25 -23.761 -10.311 5.324 1.00 15.98 C ATOM 25 OH TYR B 25 -22.954 -10.382 6.442 1.00 17.90 O ATOM 26 HH TYR B 25 -23.519 -10.451 7.252 1.00 0.00 H ATOM 27 H TYR B 25 -27.354 -9.846 -0.335 1.00 0.00 H ATOM 28 N CYS B 26 -24.646 -7.824 0.566 1.00 17.86 N ATOM 29 CA CYS B 26 -23.472 -6.907 0.624 1.00 16.35 C ATOM 30 C CYS B 26 -23.925 -5.454 0.571 1.00 17.16 C ATOM 31 O CYS B 26 -23.478 -4.630 1.336 1.00 17.51 O ATOM 32 CB CYS B 26 -22.477 -7.240 -0.497 1.00 18.95 C ATOM 33 SG CYS B 26 -21.558 -8.729 -0.176 1.00 19.69 S ATOM 34 H CYS B 26 -24.750 -8.488 -0.228 1.00 0.00 H ATOM 35 N ASN B 27 -24.805 -5.111 -0.357 1.00 19.06 N ATOM 36 CA ASN B 27 -25.223 -3.728 -0.470 1.00 19.80 C ATOM 37 C ASN B 27 -25.854 -3.299 0.882 1.00 20.26 C ATOM 38 O ASN B 27 -25.575 -2.232 1.404 1.00 21.54 O ATOM 39 CB ASN B 27 -26.286 -3.547 -1.583 1.00 24.01 C ATOM 40 CG ASN B 27 -25.767 -3.728 -3.002 1.00 26.70 C ATOM 41 OD1 ASN B 27 -24.629 -4.128 -3.268 1.00 27.74 O ATOM 42 ND2 ASN B 27 -26.639 -3.393 -3.955 1.00 38.22 N ATOM 43 HD22 ASN B 27 -27.590 -3.060 -3.696 1.00 0.00 H ATOM 44 HD21 ASN B 27 -26.368 -3.465 -4.956 1.00 0.00 H ATOM 45 H ASN B 27 -25.194 -5.829 -1.001 1.00 0.00 H ATOM 46 N GLN B 28 -26.783 -4.109 1.426 1.00 23.77 N ATOM 47 CA GLN B 28 -27.411 -3.790 2.718 1.00 24.02 C ATOM 48 C GLN B 28 -26.440 -3.686 3.895 1.00 21.82 C ATOM 49 O GLN B 28 -26.542 -2.773 4.712 1.00 20.73 O ATOM 50 CB GLN B 28 -28.527 -4.802 3.077 1.00 25.43 C ATOM 51 CG GLN B 28 -29.535 -4.306 4.082 1.00 38.19 C ATOM 52 CD GLN B 28 -30.759 -5.247 4.194 1.00 74.24 C ATOM 53 OE1 GLN B 28 -30.637 -6.452 3.883 1.00138.76 O ATOM 54 NE2 GLN B 28 -31.890 -4.721 4.627 1.00 66.09 N ATOM 55 HE22 GLN B 28 -31.934 -3.711 4.872 1.00 0.00 H ATOM 56 HE21 GLN B 28 -32.737 -5.317 4.724 1.00 0.00 H ATOM 57 H GLN B 28 -27.061 -4.976 0.923 1.00 0.00 H ATOM 58 N MET B 29 -25.590 -4.668 4.055 1.00 19.25 N ATOM 59 CA MET B 29 -24.686 -4.666 5.205 1.00 17.74 C ATOM 60 C MET B 29 -23.554 -3.620 5.100 1.00 17.24 C ATOM 61 O MET B 29 -23.150 -3.033 6.104 1.00 16.95 O ATOM 62 CB MET B 29 -24.173 -6.099 5.452 1.00 18.79 C ATOM 63 CG MET B 29 -23.580 -6.333 6.836 1.00 20.79 C ATOM 64 SD MET B 29 -24.698 -6.274 8.240 1.00 19.52 S ATOM 65 CE MET B 29 -25.699 -7.676 7.904 1.00 23.59 C ATOM 66 H MET B 29 -25.557 -5.447 3.367 1.00 0.00 H ATOM 67 N MET B 30 -23.067 -3.389 3.900 1.00 16.93 N ATOM 68 CA MET B 30 -22.034 -2.346 3.665 1.00 16.79 C ATOM 69 C MET B 30 -22.569 -0.985 4.074 1.00 17.97 C ATOM 70 O MET B 30 -21.887 -0.195 4.679 1.00 18.72 O ATOM 71 CB MET B 30 -21.557 -2.362 2.216 1.00 15.26 C ATOM 72 CG MET B 30 -20.723 -3.616 1.778 1.00 11.80 C ATOM 73 SD MET B 30 -19.112 -3.772 2.747 1.00 14.21 S ATOM 74 CE MET B 30 -18.080 -2.650 1.906 1.00 14.09 C ATOM 75 H MET B 30 -23.413 -3.950 3.096 1.00 0.00 H ATOM 76 N LYS B 31 -23.830 -0.735 3.762 1.00 18.91 N ATOM 77 CA LYS B 31 -24.466 0.498 4.139 1.00 20.68 C ATOM 78 C LYS B 31 -24.699 0.514 5.640 1.00 19.53 C ATOM 79 O LYS B 31 -24.345 1.461 6.339 1.00 19.87 O ATOM 80 CB LYS B 31 -25.763 0.520 3.371 1.00 22.10 C ATOM 81 CG LYS B 31 -26.540 1.786 3.527 1.00 22.24 C ATOM 82 CD LYS B 31 -27.798 1.709 2.695 1.00 29.24 C ATOM 83 CE LYS B 31 -27.542 1.689 1.188 1.00 37.29 C ATOM 84 NZ LYS B 31 -28.469 2.591 0.418 1.00 40.80 N ATOM 85 HZ1 LYS B 31 -29.452 2.291 0.575 1.00 0.00 H ATOM 86 HZ2 LYS B 31 -28.348 3.571 0.745 1.00 0.00 H ATOM 87 HZ3 LYS B 31 -28.245 2.533 -0.596 1.00 0.00 H ATOM 88 H LYS B 31 -24.373 -1.446 3.232 1.00 0.00 H ATOM 89 N SER B 32 -25.352 -0.533 6.180 1.00 19.45 N ATOM 90 CA SER B 32 -25.646 -0.558 7.602 1.00 18.86 C ATOM 91 C SER B 32 -24.462 -0.407 8.515 1.00 17.63 C ATOM 92 O SER B 32 -24.542 0.259 9.531 1.00 19.18 O ATOM 93 CB SER B 32 -26.325 -1.834 8.017 1.00 18.92 C ATOM 94 OG SER B 32 -26.392 -1.899 9.436 1.00 19.16 O ATOM 95 HG SER B 32 -25.476 -1.877 9.810 1.00 0.00 H ATOM 96 H SER B 32 -25.647 -1.327 5.576 1.00 0.00 H ATOM 97 N ARG B 33 -23.355 -1.059 8.147 1.00 17.11 N ATOM 98 CA ARG B 33 -22.156 -1.004 8.992 1.00 16.27 C ATOM 99 C ARG B 33 -21.308 0.175 8.683 1.00 16.94 C ATOM 100 O ARG B 33 -20.200 0.266 9.187 1.00 17.59 O ATOM 101 CB ARG B 33 -21.412 -2.295 8.824 1.00 16.23 C ATOM 102 CG ARG B 33 -22.233 -3.533 9.301 1.00 16.52 C ATOM 103 CD ARG B 33 -22.666 -3.381 10.752 1.00 15.05 C ATOM 104 NE ARG B 33 -23.261 -4.618 11.230 1.00 15.29 N ATOM 105 CZ ARG B 33 -22.571 -5.715 11.562 1.00 14.55 C ATOM 106 NH1 ARG B 33 -21.292 -5.705 11.598 1.00 14.81 N ATOM 107 NH2 ARG B 33 -23.194 -6.818 11.901 1.00 15.24 N ATOM 108 HE ARG B 33 -24.296 -4.653 11.320 1.00 0.00 H ATOM 109 HH12 ARG B 33 -20.772 -6.567 11.858 1.00 0.00 H ATOM 110 HH11 ARG B 33 -20.772 -4.834 11.367 1.00 0.00 H ATOM 111 HH22 ARG B 33 -22.649 -7.666 12.157 1.00 0.00 H ATOM 112 HH21 ARG B 33 -24.234 -6.845 11.913 1.00 0.00 H ATOM 113 H ARG B 33 -23.343 -1.605 7.262 1.00 0.00 H ATOM 114 N ASN B 34 -21.797 1.154 7.941 1.00 17.90 N ATOM 115 CA ASN B 34 -21.107 2.399 7.701 1.00 18.69 C ATOM 116 C ASN B 34 -19.818 2.260 6.940 1.00 18.53 C ATOM 117 O ASN B 34 -18.799 2.885 7.301 1.00 19.63 O ATOM 118 CB ASN B 34 -20.912 3.153 9.038 1.00 18.60 C ATOM 119 CG ASN B 34 -20.503 4.634 8.848 1.00 21.02 C ATOM 120 OD1 ASN B 34 -20.795 5.266 7.830 1.00 20.41 O ATOM 121 ND2 ASN B 34 -19.732 5.160 9.818 1.00 20.94 N ATOM 122 HD22 ASN B 34 -19.505 4.599 10.664 1.00 0.00 H ATOM 123 HD21 ASN B 34 -19.363 6.128 9.722 1.00 0.00 H ATOM 124 H ASN B 34 -22.732 1.019 7.506 1.00 0.00 H ATOM 125 N LEU B 35 -19.883 1.430 5.895 1.00 18.06 N ATOM 126 CA LEU B 35 -18.786 1.357 4.956 1.00 18.48 C ATOM 127 C LEU B 35 -19.036 2.137 3.716 1.00 23.21 C ATOM 128 O LEU B 35 -18.096 2.760 3.216 1.00 22.29 O ATOM 129 CB LEU B 35 -18.431 -0.124 4.697 1.00 16.54 C ATOM 130 CG LEU B 35 -17.773 -0.753 5.927 1.00 19.10 C ATOM 131 CD1 LEU B 35 -17.592 -2.219 5.819 1.00 22.66 C ATOM 132 CD2 LEU B 35 -16.437 -0.078 6.184 1.00 22.19 C ATOM 133 H LEU B 35 -20.725 0.835 5.757 1.00 0.00 H ATOM 134 N THR B 36 -20.300 2.303 3.334 1.00 19.67 N ATOM 135 CA THR B 36 -20.608 2.843 2.069 1.00 18.38 C ATOM 136 C THR B 36 -21.665 3.968 2.147 1.00 25.47 C ATOM 137 O THR B 36 -22.204 4.415 1.115 1.00 26.94 O ATOM 138 CB THR B 36 -21.038 1.805 1.042 1.00 20.78 C ATOM 139 OG1 THR B 36 -22.113 1.024 1.562 1.00 21.63 O ATOM 140 CG2 THR B 36 -19.916 0.913 0.712 1.00 23.11 C ATOM 141 HG1 THR B 36 -22.387 0.352 0.889 1.00 0.00 H ATOM 142 H THR B 36 -21.071 2.031 3.977 1.00 0.00 H ATOM 143 N LYS B 37 -21.990 4.420 3.352 1.00 20.25 N ATOM 144 CA LYS B 37 -22.822 5.592 3.476 1.00 21.15 C ATOM 145 C LYS B 37 -22.157 6.833 2.910 1.00 25.33 C ATOM 146 O LYS B 37 -22.860 7.699 2.393 1.00 24.65 O ATOM 147 CB LYS B 37 -23.313 5.816 4.913 1.00 20.83 C ATOM 148 CG LYS B 37 -24.474 4.894 5.316 1.00 24.00 C ATOM 149 CD LYS B 37 -24.890 4.902 6.792 1.00 24.72 C ATOM 150 CE LYS B 37 -26.202 4.181 6.988 1.00 22.39 C ATOM 151 NZ LYS B 37 -26.814 4.215 8.327 1.00 25.04 N ATOM 152 HZ1 LYS B 37 -26.163 3.786 9.015 1.00 0.00 H ATOM 153 HZ2 LYS B 37 -27.004 5.202 8.595 1.00 0.00 H ATOM 154 HZ3 LYS B 37 -27.706 3.681 8.313 1.00 0.00 H ATOM 155 H LYS B 37 -21.646 3.931 4.203 1.00 0.00 H ATOM 156 N ASP B 38 -20.873 6.945 2.999 1.00 21.99 N ATOM 157 CA ASP B 38 -20.145 8.154 2.540 1.00 23.44 C ATOM 158 C ASP B 38 -19.082 7.880 1.471 1.00 23.29 C ATOM 159 O ASP B 38 -18.344 8.806 1.114 1.00 23.81 O ATOM 160 CB ASP B 38 -19.487 8.840 3.755 1.00 25.36 C ATOM 161 CG ASP B 38 -18.418 7.983 4.457 1.00 39.41 C ATOM 162 OD1 ASP B 38 -18.247 6.812 4.038 1.00 30.21 O ATOM 163 OD2 ASP B 38 -17.770 8.490 5.439 1.00 41.83 O ATOM 164 H ASP B 38 -20.329 6.158 3.408 1.00 0.00 H ATOM 165 N ARG B 39 -19.030 6.652 0.943 1.00 21.37 N ATOM 166 CA ARG B 39 -18.186 6.306 -0.162 1.00 19.49 C ATOM 167 C ARG B 39 -18.552 4.928 -0.656 1.00 24.70 C ATOM 168 O ARG B 39 -19.453 4.286 -0.107 1.00 22.12 O ATOM 169 CB ARG B 39 -16.767 6.169 0.343 1.00 15.22 C ATOM 170 CG ARG B 39 -16.459 4.907 1.183 1.00 18.07 C ATOM 171 CD ARG B 39 -15.197 5.160 2.035 1.00 17.83 C ATOM 172 NE ARG B 39 -15.470 6.048 3.183 1.00 16.57 N ATOM 173 CZ ARG B 39 -14.540 6.512 4.031 1.00 21.91 C ATOM 174 NH1 ARG B 39 -13.251 6.214 3.897 1.00 33.27 N ATOM 175 NH2 ARG B 39 -14.917 7.241 5.044 1.00 22.30 N ATOM 176 HE ARG B 39 -16.456 6.335 3.346 1.00 0.00 H ATOM 177 HH12 ARG B 39 -12.557 6.592 4.573 1.00 0.00 H ATOM 178 HH11 ARG B 39 -12.937 5.603 3.116 1.00 0.00 H ATOM 179 HH22 ARG B 39 -14.210 7.609 5.712 1.00 0.00 H ATOM 180 HH21 ARG B 39 -15.925 7.454 5.185 1.00 0.00 H ATOM 181 H ARG B 39 -19.632 5.911 1.355 1.00 0.00 H ATOM 182 N CYS B 40 -17.917 4.475 -1.726 1.00 21.62 N ATOM 183 CA CYS B 40 -17.985 3.028 -2.048 1.00 21.32 C ATOM 184 C CYS B 40 -16.600 2.431 -1.769 1.00 26.40 C ATOM 185 O CYS B 40 -15.599 2.888 -2.264 1.00 31.61 O ATOM 186 CB CYS B 40 -18.364 2.769 -3.482 1.00 21.86 C ATOM 187 SG CYS B 40 -19.926 3.435 -4.024 1.00 22.34 S ATOM 188 H CYS B 40 -17.378 5.125 -2.333 1.00 0.00 H ATOM 189 N LYS B 41 -16.573 1.427 -0.921 1.00 25.21 N ATOM 190 CA LYS B 41 -15.381 0.678 -0.586 1.00 22.44 C ATOM 191 C LYS B 41 -15.182 -0.478 -1.558 1.00 21.19 C ATOM 192 O LYS B 41 -16.121 -1.289 -1.744 1.00 21.45 O ATOM 193 CB LYS B 41 -15.495 0.250 0.870 1.00 25.06 C ATOM 194 CG LYS B 41 -14.326 -0.454 1.481 1.00 24.48 C ATOM 195 CD LYS B 41 -14.457 -0.490 2.981 1.00 44.48 C ATOM 196 CE LYS B 41 -13.460 -1.443 3.612 1.00 48.29 C ATOM 197 NZ LYS B 41 -12.175 -1.602 2.866 1.00 38.57 N ATOM 198 HZ1 LYS B 41 -12.372 -1.966 1.912 1.00 0.00 H ATOM 199 HZ2 LYS B 41 -11.700 -0.679 2.795 1.00 0.00 H ATOM 200 HZ3 LYS B 41 -11.561 -2.271 3.374 1.00 0.00 H ATOM 201 H LYS B 41 -17.465 1.154 -0.462 1.00 0.00 H ATOM 202 N PRO B 42 -13.974 -0.665 -2.113 1.00 19.73 N ATOM 203 CA PRO B 42 -13.832 -1.724 -3.100 1.00 19.66 C ATOM 204 C PRO B 42 -14.098 -3.162 -2.613 1.00 17.35 C ATOM 205 O PRO B 42 -14.642 -3.968 -3.361 1.00 19.45 O ATOM 206 CB PRO B 42 -12.393 -1.595 -3.553 1.00 19.44 C ATOM 207 CG PRO B 42 -12.129 -0.135 -3.518 1.00 20.22 C ATOM 208 CD PRO B 42 -12.835 0.308 -2.239 1.00 19.89 C ATOM 209 N VAL B 43 -13.656 -3.487 -1.381 1.00 14.59 N ATOM 210 CA VAL B 43 -13.804 -4.839 -0.856 1.00 14.92 C ATOM 211 C VAL B 43 -13.999 -4.836 0.633 1.00 17.11 C ATOM 212 O VAL B 43 -13.444 -4.030 1.339 1.00 19.41 O ATOM 213 CB VAL B 43 -12.549 -5.707 -1.121 1.00 18.71 C ATOM 214 CG1 VAL B 43 -12.928 -7.202 -1.007 1.00 17.25 C ATOM 215 CG2 VAL B 43 -11.888 -5.402 -2.445 1.00 19.26 C ATOM 216 H VAL B 43 -13.201 -2.759 -0.794 1.00 0.00 H ATOM 217 N ASN B 44 -14.819 -5.760 1.137 1.00 16.41 N ATOM 218 CA ASN B 44 -14.897 -5.995 2.546 1.00 16.06 C ATOM 219 C ASN B 44 -15.394 -7.403 2.786 1.00 16.10 C ATOM 220 O ASN B 44 -16.218 -7.889 2.024 1.00 19.68 O ATOM 221 CB ASN B 44 -15.921 -5.044 3.191 1.00 17.75 C ATOM 222 CG ASN B 44 -15.872 -5.097 4.686 1.00 16.92 C ATOM 223 OD1 ASN B 44 -14.882 -4.676 5.298 1.00 22.11 O ATOM 224 ND2 ASN B 44 -16.998 -5.513 5.305 1.00 16.18 N ATOM 225 HD22 ASN B 44 -17.803 -5.858 4.744 1.00 0.00 H ATOM 226 HD21 ASN B 44 -17.060 -5.488 6.343 1.00 0.00 H ATOM 227 H ASN B 44 -15.413 -6.320 0.493 1.00 0.00 H ATOM 228 N THR B 45 -14.980 -7.970 3.896 1.00 13.71 N ATOM 229 CA THR B 45 -15.316 -9.316 4.301 1.00 14.22 C ATOM 230 C THR B 45 -16.114 -9.308 5.611 1.00 14.37 C ATOM 231 O THR B 45 -15.747 -8.688 6.587 1.00 15.71 O ATOM 232 CB THR B 45 -14.002 -10.173 4.561 1.00 17.01 C ATOM 233 OG1 THR B 45 -13.153 -9.942 3.437 1.00 21.48 O ATOM 234 CG2 THR B 45 -14.307 -11.620 4.782 1.00 17.75 C ATOM 235 HG1 THR B 45 -13.614 -10.235 2.611 1.00 0.00 H ATOM 236 H THR B 45 -14.369 -7.412 4.526 1.00 0.00 H ATOM 237 N PHE B 46 -17.230 -10.083 5.619 1.00 14.44 N ATOM 238 CA PHE B 46 -18.007 -10.310 6.822 1.00 14.17 C ATOM 239 C PHE B 46 -17.834 -11.756 7.239 1.00 14.38 C ATOM 240 O PHE B 46 -17.857 -12.668 6.398 1.00 16.87 O ATOM 241 CB PHE B 46 -19.540 -10.060 6.567 1.00 13.98 C ATOM 242 CG PHE B 46 -19.787 -8.583 6.306 1.00 14.89 C ATOM 243 CD1 PHE B 46 -19.803 -7.672 7.349 1.00 16.15 C ATOM 244 CD2 PHE B 46 -19.980 -8.127 5.031 1.00 14.66 C ATOM 245 CE1 PHE B 46 -20.046 -6.283 7.123 1.00 17.57 C ATOM 246 CE2 PHE B 46 -20.247 -6.760 4.797 1.00 16.26 C ATOM 247 CZ PHE B 46 -20.279 -5.869 5.816 1.00 19.28 C ATOM 248 H PHE B 46 -17.538 -10.529 4.731 1.00 0.00 H ATOM 249 N VAL B 47 -17.688 -11.935 8.534 1.00 14.25 N ATOM 250 CA VAL B 47 -17.426 -13.304 9.121 1.00 14.94 C ATOM 251 C VAL B 47 -18.664 -13.668 9.927 1.00 14.42 C ATOM 252 O VAL B 47 -19.081 -12.948 10.851 1.00 15.72 O ATOM 253 CB VAL B 47 -16.196 -13.237 10.044 1.00 16.07 C ATOM 254 CG1 VAL B 47 -15.954 -14.621 10.605 1.00 16.18 C ATOM 255 CG2 VAL B 47 -14.943 -12.673 9.300 1.00 17.84 C ATOM 256 H VAL B 47 -17.754 -11.115 9.170 1.00 0.00 H ATOM 257 N HIS B 48 -19.214 -14.816 9.576 1.00 15.25 N ATOM 258 CA HIS B 48 -20.406 -15.364 10.205 1.00 15.38 C ATOM 259 C HIS B 48 -20.051 -16.310 11.327 1.00 14.87 C ATOM 260 O HIS B 48 -20.207 -17.549 11.227 1.00 18.54 O ATOM 261 CB HIS B 48 -21.311 -16.024 9.205 1.00 14.97 C ATOM 262 CG HIS B 48 -21.596 -15.169 8.053 1.00 16.53 C ATOM 263 ND1 HIS B 48 -22.484 -14.110 8.146 1.00 21.06 N ATOM 264 CD2 HIS B 48 -21.166 -15.172 6.779 1.00 16.96 C ATOM 265 CE1 HIS B 48 -22.494 -13.459 7.011 1.00 23.23 C ATOM 266 NE2 HIS B 48 -21.715 -14.072 6.166 1.00 17.82 N ATOM 267 H HIS B 48 -18.771 -15.358 8.807 1.00 0.00 H ATOM 268 N GLU B 49 -19.403 -15.804 12.364 1.00 16.59 N ATOM 269 CA GLU B 49 -18.975 -16.559 13.558 1.00 16.35 C ATOM 270 C GLU B 49 -19.163 -15.655 14.756 1.00 18.43 C ATOM 271 O GLU B 49 -19.330 -14.436 14.596 1.00 17.73 O ATOM 272 CB GLU B 49 -17.503 -16.963 13.428 1.00 19.08 C ATOM 273 CG GLU B 49 -17.102 -17.820 12.229 1.00 18.90 C ATOM 274 CD GLU B 49 -17.751 -19.193 12.126 1.00 20.20 C ATOM 275 OE1 GLU B 49 -18.343 -19.673 13.109 1.00 20.82 O ATOM 276 OE2 GLU B 49 -17.611 -19.744 11.015 1.00 20.35 O ATOM 277 H GLU B 49 -19.176 -14.789 12.335 1.00 0.00 H ATOM 278 N SER B 50 -19.083 -16.147 15.956 1.00 16.72 N ATOM 279 CA SER B 50 -19.146 -15.289 17.111 1.00 18.37 C ATOM 280 C SER B 50 -17.988 -14.319 17.255 1.00 17.01 C ATOM 281 O SER B 50 -16.888 -14.610 16.803 1.00 17.65 O ATOM 282 CB SER B 50 -19.348 -16.107 18.346 1.00 20.36 C ATOM 283 OG SER B 50 -18.174 -16.725 18.683 1.00 22.18 O ATOM 284 HG SER B 50 -18.310 -17.266 19.501 1.00 0.00 H ATOM 285 H SER B 50 -18.972 -17.173 16.084 1.00 0.00 H ATOM 286 N LEU B 51 -18.237 -13.179 17.900 1.00 19.56 N ATOM 287 CA LEU B 51 -17.086 -12.225 18.090 1.00 17.83 C ATOM 288 C LEU B 51 -15.963 -12.918 18.843 1.00 16.84 C ATOM 289 O LEU B 51 -14.787 -12.749 18.476 1.00 17.79 O ATOM 290 CB LEU B 51 -17.455 -10.899 18.799 1.00 17.26 C ATOM 291 CG LEU B 51 -16.366 -9.965 19.407 1.00 17.37 C ATOM 292 CD1 LEU B 51 -15.653 -9.271 18.284 1.00 22.34 C ATOM 293 CD2 LEU B 51 -17.073 -8.955 20.333 1.00 20.54 C ATOM 294 H LEU B 51 -19.188 -12.957 18.258 1.00 0.00 H ATOM 295 N ALA B 52 -16.284 -13.662 19.872 1.00 18.55 N ATOM 296 CA ALA B 52 -15.216 -14.346 20.641 1.00 18.65 C ATOM 297 C ALA B 52 -14.500 -15.390 19.860 1.00 18.38 C ATOM 298 O ALA B 52 -13.296 -15.532 20.071 1.00 19.03 O ATOM 299 CB ALA B 52 -15.874 -14.986 21.862 1.00 20.74 C ATOM 300 H ALA B 52 -17.281 -13.772 20.148 1.00 0.00 H ATOM 301 N ASP B 53 -15.147 -16.042 18.915 1.00 19.37 N ATOM 302 CA ASP B 53 -14.421 -16.985 18.095 1.00 18.45 C ATOM 303 C ASP B 53 -13.427 -16.324 17.114 1.00 18.42 C ATOM 304 O ASP B 53 -12.403 -16.913 16.790 1.00 17.74 O ATOM 305 CB ASP B 53 -15.408 -17.866 17.348 1.00 19.28 C ATOM 306 CG ASP B 53 -16.084 -18.917 18.244 1.00 19.35 C ATOM 307 OD1 ASP B 53 -15.694 -19.074 19.423 1.00 21.09 O ATOM 308 OD2 ASP B 53 -17.085 -19.575 17.792 1.00 26.22 O ATOM 309 H ASP B 53 -16.163 -15.881 18.762 1.00 0.00 H ATOM 310 N VAL B 54 -13.725 -15.131 16.642 1.00 17.10 N ATOM 311 CA VAL B 54 -12.770 -14.401 15.821 1.00 16.62 C ATOM 312 C VAL B 54 -11.700 -13.763 16.708 1.00 16.61 C ATOM 313 O VAL B 54 -10.546 -13.843 16.361 1.00 16.15 O ATOM 314 CB VAL B 54 -13.505 -13.336 14.946 1.00 19.22 C ATOM 315 CG1 VAL B 54 -12.576 -12.383 14.228 1.00 17.96 C ATOM 316 CG2 VAL B 54 -14.326 -14.098 13.949 1.00 21.60 C ATOM 317 H VAL B 54 -14.650 -14.707 16.858 1.00 0.00 H ATOM 318 N GLN B 55 -12.002 -13.258 17.885 1.00 15.73 N ATOM 319 CA GLN B 55 -10.986 -12.729 18.783 1.00 16.23 C ATOM 320 C GLN B 55 -9.984 -13.837 19.143 1.00 17.24 C ATOM 321 O GLN B 55 -8.801 -13.521 19.341 1.00 18.39 O ATOM 322 CB GLN B 55 -11.664 -12.235 20.040 1.00 18.41 C ATOM 323 CG GLN B 55 -12.421 -10.908 19.872 1.00 21.51 C ATOM 324 CD GLN B 55 -13.232 -10.547 21.111 1.00 21.35 C ATOM 325 OE1 GLN B 55 -13.715 -11.414 21.848 1.00 24.24 O ATOM 326 NE2 GLN B 55 -13.465 -9.255 21.302 1.00 25.42 N ATOM 327 HE22 GLN B 55 -13.043 -8.551 20.664 1.00 0.00 H ATOM 328 HE21 GLN B 55 -14.069 -8.947 22.090 1.00 0.00 H ATOM 329 H GLN B 55 -12.998 -13.236 18.183 1.00 0.00 H ATOM 330 N ALA B 56 -10.484 -15.078 19.225 1.00 16.03 N ATOM 331 CA ALA B 56 -9.560 -16.230 19.531 1.00 15.90 C ATOM 332 C ALA B 56 -8.481 -16.390 18.535 1.00 16.02 C ATOM 333 O ALA B 56 -7.453 -17.071 18.844 1.00 15.66 O ATOM 334 CB ALA B 56 -10.435 -17.412 19.549 1.00 15.04 C ATOM 335 H ALA B 56 -11.500 -15.245 19.079 1.00 0.00 H ATOM 336 N VAL B 57 -8.579 -15.861 17.335 1.00 15.76 N ATOM 337 CA VAL B 57 -7.542 -16.008 16.306 1.00 14.74 C ATOM 338 C VAL B 57 -6.228 -15.350 16.696 1.00 15.67 C ATOM 339 O VAL B 57 -5.165 -15.834 16.308 1.00 16.36 O ATOM 340 CB VAL B 57 -8.044 -15.598 14.888 1.00 15.33 C ATOM 341 CG1 VAL B 57 -6.946 -15.665 13.855 1.00 16.32 C ATOM 342 CG2 VAL B 57 -9.266 -16.391 14.567 1.00 15.31 C ATOM 343 H VAL B 57 -9.432 -15.312 17.104 1.00 0.00 H ATOM 344 N CYS B 58 -6.239 -14.303 17.550 1.00 15.90 N ATOM 345 CA CYS B 58 -4.992 -13.672 17.978 1.00 16.88 C ATOM 346 C CYS B 58 -4.062 -14.478 18.847 1.00 15.53 C ATOM 347 O CYS B 58 -2.998 -13.996 19.147 1.00 16.49 O ATOM 348 CB CYS B 58 -5.314 -12.300 18.674 1.00 19.24 C ATOM 349 SG CYS B 58 -6.182 -11.102 17.558 1.00 23.68 S ATOM 350 H CYS B 58 -7.146 -13.941 17.907 1.00 0.00 H ATOM 351 N SER B 59 -4.545 -15.653 19.272 1.00 16.16 N ATOM 352 CA SER B 59 -3.639 -16.637 19.926 1.00 15.85 C ATOM 353 C SER B 59 -3.493 -17.915 19.156 1.00 15.27 C ATOM 354 O SER B 59 -3.062 -18.919 19.726 1.00 16.13 O ATOM 355 CB SER B 59 -4.149 -16.879 21.336 1.00 17.32 C ATOM 356 OG SER B 59 -5.398 -17.531 21.323 1.00 17.43 O ATOM 357 HG SER B 59 -6.056 -16.971 20.841 1.00 0.00 H ATOM 358 H SER B 59 -5.552 -15.878 19.145 1.00 0.00 H ATOM 359 N GLN B 60 -3.773 -17.878 17.882 1.00 15.16 N ATOM 360 CA GLN B 60 -3.633 -19.067 16.991 1.00 15.86 C ATOM 361 C GLN B 60 -2.265 -18.941 16.267 1.00 15.77 C ATOM 362 O GLN B 60 -1.228 -18.694 16.946 1.00 20.71 O ATOM 363 CB GLN B 60 -4.877 -19.275 16.126 1.00 16.80 C ATOM 364 CG GLN B 60 -6.024 -19.633 17.083 1.00 16.94 C ATOM 365 CD GLN B 60 -7.413 -19.830 16.464 1.00 15.59 C ATOM 366 OE1 GLN B 60 -7.549 -20.177 15.315 1.00 17.49 O ATOM 367 NE2 GLN B 60 -8.477 -19.479 17.257 1.00 16.48 N ATOM 368 HE22 GLN B 60 -8.317 -19.186 18.242 1.00 0.00 H ATOM 369 HE21 GLN B 60 -9.443 -19.506 16.873 1.00 0.00 H ATOM 370 H GLN B 60 -4.107 -16.983 17.471 1.00 0.00 H ATOM 371 N LYS B 61 -2.235 -19.113 14.947 1.00 16.61 N ATOM 372 CA LYS B 61 -0.931 -19.237 14.252 1.00 18.30 C ATOM 373 C LYS B 61 -0.331 -17.901 13.837 1.00 17.99 C ATOM 374 O LYS B 61 -0.916 -17.204 13.017 1.00 18.74 O ATOM 375 CB LYS B 61 -1.192 -20.068 13.002 1.00 21.07 C ATOM 376 CG LYS B 61 -1.729 -21.457 13.264 1.00 32.82 C ATOM 377 CD LYS B 61 -1.994 -22.335 12.016 1.00 45.52 C ATOM 378 CE LYS B 61 -3.222 -21.839 11.262 1.00 33.88 C ATOM 379 NZ LYS B 61 -3.666 -22.614 10.077 1.00 48.14 N ATOM 380 HZ1 LYS B 61 -2.902 -22.634 9.371 1.00 0.00 H ATOM 381 HZ2 LYS B 61 -3.898 -23.586 10.367 1.00 0.00 H ATOM 382 HZ3 LYS B 61 -4.508 -22.164 9.665 1.00 0.00 H ATOM 383 H LYS B 61 -3.122 -19.160 14.406 1.00 0.00 H ATOM 384 N ASN B 62 0.813 -17.480 14.371 1.00 17.53 N ATOM 385 CA ASN B 62 1.438 -16.217 14.042 1.00 17.70 C ATOM 386 C ASN B 62 2.001 -16.354 12.639 1.00 16.35 C ATOM 387 O ASN B 62 2.820 -17.277 12.372 1.00 20.10 O ATOM 388 CB ASN B 62 2.496 -15.837 15.100 1.00 17.80 C ATOM 389 CG ASN B 62 3.184 -14.509 14.830 1.00 18.09 C ATOM 390 OD1 ASN B 62 4.421 -14.476 15.055 1.00 20.41 O ATOM 391 ND2 ASN B 62 2.504 -13.488 14.503 1.00 18.42 N ATOM 392 HD22 ASN B 62 1.483 -13.577 14.329 1.00 0.00 H ATOM 393 HD21 ASN B 62 2.968 -12.562 14.409 1.00 0.00 H ATOM 394 H ASN B 62 1.285 -18.094 15.065 1.00 0.00 H ATOM 395 N VAL B 63 1.696 -15.412 11.772 1.00 18.49 N ATOM 396 CA VAL B 63 2.185 -15.415 10.442 1.00 20.07 C ATOM 397 C VAL B 63 2.717 -14.000 10.118 1.00 17.65 C ATOM 398 O VAL B 63 2.285 -13.013 10.706 1.00 19.78 O ATOM 399 CB VAL B 63 1.120 -15.844 9.391 1.00 18.40 C ATOM 400 CG1 VAL B 63 0.693 -17.286 9.665 1.00 19.96 C ATOM 401 CG2 VAL B 63 -0.166 -14.939 9.429 1.00 19.47 C ATOM 402 H VAL B 63 1.073 -14.636 12.074 1.00 0.00 H ATOM 403 N ALA B 64 3.562 -13.949 9.088 1.00 19.62 N ATOM 404 CA ALA B 64 4.002 -12.633 8.543 1.00 21.38 C ATOM 405 C ALA B 64 2.834 -11.899 7.931 1.00 18.59 C ATOM 406 O ALA B 64 1.961 -12.527 7.295 1.00 22.52 O ATOM 407 CB ALA B 64 5.070 -12.842 7.505 1.00 23.22 C ATOM 408 H ALA B 64 3.915 -14.830 8.663 1.00 0.00 H ATOM 409 N CYS B 65 2.877 -10.592 8.051 1.00 21.44 N ATOM 410 CA CYS B 65 1.927 -9.681 7.398 1.00 21.73 C ATOM 411 C CYS B 65 2.588 -9.225 6.088 1.00 20.57 C ATOM 412 O CYS B 65 3.789 -8.989 6.005 1.00 25.81 O ATOM 413 CB CYS B 65 1.717 -8.425 8.230 1.00 23.66 C ATOM 414 SG CYS B 65 1.219 -8.717 9.939 1.00 21.57 S ATOM 415 H CYS B 65 3.626 -10.178 8.642 1.00 0.00 H ATOM 416 N LYS B 66 1.771 -8.944 5.094 1.00 21.29 N ATOM 417 CA LYS B 66 2.228 -8.389 3.812 1.00 22.98 C ATOM 418 C LYS B 66 2.946 -7.081 3.996 1.00 24.73 C ATOM 419 O LYS B 66 3.847 -6.707 3.234 1.00 28.86 O ATOM 420 CB LYS B 66 1.046 -8.097 2.906 1.00 21.27 C ATOM 421 CG LYS B 66 0.545 -9.317 2.201 1.00 22.10 C ATOM 422 CD LYS B 66 -0.194 -8.902 0.944 1.00 27.47 C ATOM 423 CE LYS B 66 -0.945 -10.053 0.302 1.00 34.01 C ATOM 424 NZ LYS B 66 -1.038 -10.029 -1.201 1.00 33.58 N ATOM 425 HZ1 LYS B 66 -1.527 -9.162 -1.503 1.00 0.00 H ATOM 426 HZ2 LYS B 66 -0.081 -10.048 -1.607 1.00 0.00 H ATOM 427 HZ3 LYS B 66 -1.571 -10.860 -1.527 1.00 0.00 H ATOM 428 H LYS B 66 0.755 -9.123 5.222 1.00 0.00 H ATOM 429 N ASN B 67 2.504 -6.297 4.991 1.00 23.36 N ATOM 430 CA ASN B 67 3.132 -4.978 5.260 1.00 21.30 C ATOM 431 C ASN B 67 4.520 -5.028 5.878 1.00 28.48 C ATOM 432 O ASN B 67 5.113 -3.963 6.038 1.00 31.16 O ATOM 433 CB ASN B 67 2.180 -4.085 6.052 1.00 23.13 C ATOM 434 CG ASN B 67 1.900 -4.586 7.447 1.00 22.69 C ATOM 435 OD1 ASN B 67 2.539 -5.454 7.913 1.00 23.00 O ATOM 436 ND2 ASN B 67 0.918 -3.992 8.107 1.00 21.13 N ATOM 437 HD22 ASN B 67 0.377 -3.227 7.656 1.00 0.00 H ATOM 438 HD21 ASN B 67 0.688 -4.291 9.076 1.00 0.00 H ATOM 439 H ASN B 67 1.711 -6.617 5.582 1.00 0.00 H ATOM 440 N GLY B 68 5.018 -6.220 6.199 1.00 26.18 N ATOM 441 CA GLY B 68 6.310 -6.444 6.791 1.00 33.57 C ATOM 442 C GLY B 68 6.239 -6.640 8.287 1.00 35.48 C ATOM 443 O GLY B 68 7.254 -6.951 8.909 1.00 37.54 O ATOM 444 H GLY B 68 4.427 -7.054 6.007 1.00 0.00 H ATOM 445 N GLN B 69 5.104 -6.320 8.913 1.00 26.89 N ATOM 446 CA GLN B 69 5.002 -6.489 10.328 1.00 21.58 C ATOM 447 C GLN B 69 4.805 -7.955 10.568 1.00 19.58 C ATOM 448 O GLN B 69 4.643 -8.727 9.637 1.00 27.09 O ATOM 449 CB GLN B 69 3.865 -5.671 10.921 1.00 18.94 C ATOM 450 CG GLN B 69 4.119 -4.220 10.749 1.00 23.43 C ATOM 451 CD GLN B 69 3.077 -3.331 11.366 1.00 20.76 C ATOM 452 OE1 GLN B 69 2.104 -3.782 12.004 1.00 27.51 O ATOM 453 NE2 GLN B 69 3.211 -2.058 11.158 1.00 21.07 N ATOM 454 HE22 GLN B 69 4.029 -1.702 10.624 1.00 0.00 H ATOM 455 HE21 GLN B 69 2.500 -1.393 11.525 1.00 0.00 H ATOM 456 H GLN B 69 4.297 -5.949 8.372 1.00 0.00 H ATOM 457 N THR B 70 4.781 -8.326 11.816 1.00 20.68 N ATOM 458 CA THR B 70 4.604 -9.726 12.213 1.00 21.83 C ATOM 459 C THR B 70 3.574 -9.942 13.362 1.00 21.58 C ATOM 460 O THR B 70 3.527 -10.905 14.148 1.00 28.11 O ATOM 461 CB THR B 70 5.963 -10.358 12.557 1.00 22.11 C ATOM 462 OG1 THR B 70 6.493 -9.721 13.717 1.00 30.73 O ATOM 463 CG2 THR B 70 6.975 -10.341 11.390 1.00 28.24 C ATOM 464 HG1 THR B 70 6.610 -8.755 13.537 1.00 0.00 H ATOM 465 H THR B 70 4.891 -7.604 12.557 1.00 0.00 H ATOM 466 N ASN B 71 2.593 -9.064 13.363 1.00 20.26 N ATOM 467 CA ASN B 71 1.444 -9.176 14.325 1.00 19.48 C ATOM 468 C ASN B 71 0.139 -9.805 13.669 1.00 18.16 C ATOM 469 O ASN B 71 -0.989 -9.495 14.065 1.00 18.41 O ATOM 470 CB ASN B 71 1.103 -7.790 14.896 1.00 19.37 C ATOM 471 CG ASN B 71 0.646 -6.834 13.856 1.00 18.83 C ATOM 472 OD1 ASN B 71 1.216 -6.734 12.776 1.00 21.13 O ATOM 473 ND2 ASN B 71 -0.420 -6.074 14.193 1.00 18.87 N ATOM 474 HD22 ASN B 71 -0.872 -6.194 15.122 1.00 0.00 H ATOM 475 HD21 ASN B 71 -0.788 -5.369 13.523 1.00 0.00 H ATOM 476 H ASN B 71 2.614 -8.277 12.684 1.00 0.00 H ATOM 477 N CYS B 72 0.378 -10.612 12.645 1.00 16.83 N ATOM 478 CA CYS B 72 -0.739 -11.295 11.929 1.00 16.64 C ATOM 479 C CYS B 72 -0.938 -12.709 12.434 1.00 16.35 C ATOM 480 O CYS B 72 0.057 -13.404 12.869 1.00 17.77 O ATOM 481 CB CYS B 72 -0.542 -11.245 10.425 1.00 18.51 C ATOM 482 SG CYS B 72 -0.672 -9.516 9.825 1.00 20.93 S ATOM 483 H CYS B 72 1.358 -10.771 12.336 1.00 0.00 H ATOM 484 N TYR B 73 -2.148 -13.217 12.369 1.00 16.80 N ATOM 485 CA TYR B 73 -2.532 -14.486 12.876 1.00 15.96 C ATOM 486 C TYR B 73 -3.515 -15.071 11.912 1.00 15.31 C ATOM 487 O TYR B 73 -4.504 -14.461 11.514 1.00 16.80 O ATOM 488 CB TYR B 73 -3.122 -14.380 14.290 1.00 17.81 C ATOM 489 CG TYR B 73 -2.082 -14.098 15.323 1.00 16.96 C ATOM 490 CD1 TYR B 73 -1.622 -12.810 15.509 1.00 20.28 C ATOM 491 CD2 TYR B 73 -1.443 -15.143 16.006 1.00 18.46 C ATOM 492 CE1 TYR B 73 -0.637 -12.534 16.403 1.00 23.58 C ATOM 493 CE2 TYR B 73 -0.469 -14.848 16.911 1.00 23.01 C ATOM 494 CZ TYR B 73 -0.050 -13.537 17.112 1.00 25.74 C ATOM 495 OH TYR B 73 0.992 -13.215 17.993 1.00 36.07 O ATOM 496 HH TYR B 73 1.133 -12.235 17.991 1.00 0.00 H ATOM 497 H TYR B 73 -2.883 -12.643 11.909 1.00 0.00 H ATOM 498 N GLN B 74 -3.324 -16.392 11.691 1.00 16.42 N ATOM 499 CA GLN B 74 -4.194 -17.226 10.885 1.00 16.74 C ATOM 500 C GLN B 74 -4.962 -18.229 11.647 1.00 18.35 C ATOM 501 O GLN B 74 -4.439 -18.870 12.538 1.00 18.76 O ATOM 502 CB GLN B 74 -3.342 -17.938 9.858 1.00 17.23 C ATOM 503 CG GLN B 74 -4.198 -18.711 8.879 1.00 19.61 C ATOM 504 CD GLN B 74 -3.474 -19.293 7.693 1.00 27.81 C ATOM 505 OE1 GLN B 74 -3.596 -20.480 7.384 1.00 37.15 O ATOM 506 NE2 GLN B 74 -2.786 -18.460 6.992 1.00 27.87 N ATOM 507 HE22 GLN B 74 -2.710 -17.467 7.291 1.00 0.00 H ATOM 508 HE21 GLN B 74 -2.306 -18.781 6.127 1.00 0.00 H ATOM 509 H GLN B 74 -2.495 -16.841 12.130 1.00 0.00 H ATOM 510 N SER B 75 -6.272 -18.339 11.371 1.00 16.83 N ATOM 511 CA SER B 75 -7.177 -19.258 12.090 1.00 17.40 C ATOM 512 C SER B 75 -6.786 -20.696 11.781 1.00 15.87 C ATOM 513 O SER B 75 -6.466 -21.022 10.606 1.00 18.01 O ATOM 514 CB SER B 75 -8.668 -19.063 11.723 1.00 17.00 C ATOM 515 OG SER B 75 -8.933 -19.198 10.385 1.00 17.75 O ATOM 516 HG SER B 75 -8.674 -20.106 10.089 1.00 0.00 H ATOM 517 H SER B 75 -6.669 -17.747 10.613 1.00 0.00 H ATOM 518 N TYR B 76 -6.859 -21.527 12.836 1.00 16.22 N ATOM 519 CA TYR B 76 -6.663 -22.964 12.617 1.00 18.23 C ATOM 520 C TYR B 76 -7.693 -23.549 11.690 1.00 18.69 C ATOM 521 O TYR B 76 -7.397 -24.394 10.799 1.00 20.55 O ATOM 522 CB TYR B 76 -6.730 -23.704 13.947 1.00 18.13 C ATOM 523 CG TYR B 76 -5.702 -23.399 15.032 1.00 19.86 C ATOM 524 CD1 TYR B 76 -4.458 -22.899 14.712 1.00 23.68 C ATOM 525 CD2 TYR B 76 -6.034 -23.553 16.419 1.00 37.71 C ATOM 526 CE1 TYR B 76 -3.552 -22.662 15.724 1.00 22.30 C ATOM 527 CE2 TYR B 76 -5.104 -23.353 17.400 1.00 24.07 C ATOM 528 CZ TYR B 76 -3.880 -22.923 17.004 1.00 27.20 C ATOM 529 OH TYR B 76 -2.856 -22.697 17.853 1.00 24.56 O ATOM 530 HH TYR B 76 -2.066 -22.390 17.341 1.00 0.00 H ATOM 531 H TYR B 76 -7.051 -21.158 13.789 1.00 0.00 H ATOM 532 N SER B 77 -8.965 -23.159 11.878 1.00 19.86 N ATOM 533 CA SER B 77 -10.133 -23.659 11.186 1.00 20.25 C ATOM 534 C SER B 77 -10.542 -22.722 10.030 1.00 17.41 C ATOM 535 O SER B 77 -10.306 -21.555 10.070 1.00 17.64 O ATOM 536 CB SER B 77 -11.326 -23.776 12.215 1.00 20.41 C ATOM 537 OG SER B 77 -11.933 -22.517 12.573 1.00 23.56 O ATOM 538 HG SER B 77 -11.252 -21.929 12.986 1.00 0.00 H ATOM 539 H SER B 77 -9.126 -22.422 12.594 1.00 0.00 H ATOM 540 N THR B 78 -11.350 -23.243 9.106 1.00 19.35 N ATOM 541 CA THR B 78 -12.037 -22.395 8.211 1.00 18.53 C ATOM 542 C THR B 78 -13.260 -21.778 8.934 1.00 17.66 C ATOM 543 O THR B 78 -13.725 -22.315 9.940 1.00 19.45 O ATOM 544 CB THR B 78 -12.601 -23.093 6.991 1.00 18.67 C ATOM 545 OG1 THR B 78 -13.547 -24.110 7.385 1.00 22.05 O ATOM 546 CG2 THR B 78 -11.487 -23.745 6.136 1.00 23.87 C ATOM 547 HG1 THR B 78 -13.906 -24.556 6.577 1.00 0.00 H ATOM 548 H THR B 78 -11.474 -24.274 9.045 1.00 0.00 H ATOM 549 N MET B 79 -13.708 -20.609 8.480 1.00 17.32 N ATOM 550 CA MET B 79 -14.904 -19.927 8.988 1.00 16.99 C ATOM 551 C MET B 79 -15.790 -19.570 7.836 1.00 16.74 C ATOM 552 O MET B 79 -15.352 -19.454 6.705 1.00 16.26 O ATOM 553 CB MET B 79 -14.447 -18.680 9.747 1.00 18.01 C ATOM 554 CG MET B 79 -13.685 -18.989 11.034 1.00 18.75 C ATOM 555 SD MET B 79 -13.266 -17.431 11.877 1.00 19.08 S ATOM 556 CE MET B 79 -12.534 -18.135 13.322 1.00 21.00 C ATOM 557 H MET B 79 -13.175 -20.149 7.715 1.00 0.00 H ATOM 558 N SER B 80 -17.065 -19.350 8.141 1.00 17.09 N ATOM 559 CA SER B 80 -18.022 -18.879 7.142 1.00 15.28 C ATOM 560 C SER B 80 -17.852 -17.394 6.902 1.00 14.19 C ATOM 561 O SER B 80 -17.943 -16.600 7.822 1.00 17.96 O ATOM 562 CB SER B 80 -19.437 -19.124 7.657 1.00 18.30 C ATOM 563 OG SER B 80 -20.424 -18.610 6.821 1.00 19.64 O ATOM 564 HG SER B 80 -21.315 -18.800 7.208 1.00 0.00 H ATOM 565 H SER B 80 -17.390 -19.517 9.115 1.00 0.00 H ATOM 566 N ILE B 81 -17.617 -17.058 5.647 1.00 14.58 N ATOM 567 CA ILE B 81 -17.370 -15.664 5.328 1.00 16.37 C ATOM 568 C ILE B 81 -18.123 -15.296 4.047 1.00 15.33 C ATOM 569 O ILE B 81 -18.350 -16.094 3.172 1.00 17.34 O ATOM 570 CB ILE B 81 -15.868 -15.301 5.246 1.00 20.10 C ATOM 571 CG1 ILE B 81 -15.336 -15.937 4.006 1.00 22.01 C ATOM 572 CG2 ILE B 81 -15.043 -15.622 6.499 1.00 20.70 C ATOM 573 CD1 ILE B 81 -15.382 -14.905 2.907 1.00 31.61 C ATOM 574 H ILE B 81 -17.609 -17.781 4.899 1.00 0.00 H ATOM 575 N THR B 82 -18.497 -14.017 3.981 1.00 14.63 N ATOM 576 CA THR B 82 -19.048 -13.433 2.756 1.00 14.50 C ATOM 577 C THR B 82 -18.043 -12.318 2.337 1.00 15.87 C ATOM 578 O THR B 82 -17.761 -11.357 3.086 1.00 15.78 O ATOM 579 CB THR B 82 -20.436 -12.777 2.996 1.00 15.32 C ATOM 580 OG1 THR B 82 -21.324 -13.758 3.536 1.00 17.43 O ATOM 581 CG2 THR B 82 -21.004 -12.253 1.696 1.00 17.80 C ATOM 582 HG1 THR B 82 -21.414 -14.508 2.896 1.00 0.00 H ATOM 583 H THR B 82 -18.394 -13.417 4.824 1.00 0.00 H ATOM 584 N ASP B 83 -17.636 -12.434 1.085 1.00 15.03 N ATOM 585 CA ASP B 83 -16.804 -11.399 0.485 1.00 15.92 C ATOM 586 C ASP B 83 -17.721 -10.490 -0.369 1.00 15.37 C ATOM 587 O ASP B 83 -18.576 -10.982 -1.151 1.00 17.67 O ATOM 588 CB ASP B 83 -15.644 -11.936 -0.398 1.00 17.97 C ATOM 589 CG ASP B 83 -14.615 -12.785 0.379 1.00 22.78 C ATOM 590 OD1 ASP B 83 -13.939 -12.229 1.282 1.00 31.82 O ATOM 591 OD2 ASP B 83 -14.491 -13.993 0.033 1.00 33.64 O ATOM 592 H ASP B 83 -17.910 -13.267 0.526 1.00 0.00 H ATOM 593 N CYS B 84 -17.577 -9.169 -0.140 1.00 15.88 N ATOM 594 CA CYS B 84 -18.291 -8.158 -0.849 1.00 16.21 C ATOM 595 C CYS B 84 -17.306 -7.376 -1.678 1.00 14.80 C ATOM 596 O CYS B 84 -16.438 -6.687 -1.125 1.00 20.18 O ATOM 597 CB CYS B 84 -19.001 -7.226 0.155 1.00 17.80 C ATOM 598 SG CYS B 84 -20.266 -8.043 1.169 1.00 17.96 S ATOM 599 H CYS B 84 -16.906 -8.870 0.596 1.00 0.00 H ATOM 600 N ARG B 85 -17.434 -7.445 -2.979 1.00 16.11 N ATOM 601 CA ARG B 85 -16.494 -6.832 -3.887 1.00 16.75 C ATOM 602 C ARG B 85 -17.293 -5.960 -4.815 1.00 17.36 C ATOM 603 O ARG B 85 -18.225 -6.373 -5.489 1.00 17.67 O ATOM 604 CB ARG B 85 -15.762 -7.910 -4.706 1.00 19.97 C ATOM 605 CG ARG B 85 -14.938 -7.488 -5.904 1.00 21.46 C ATOM 606 CD ARG B 85 -13.664 -6.853 -5.585 1.00 20.51 C ATOM 607 NE ARG B 85 -12.686 -7.784 -4.951 1.00 20.15 N ATOM 608 CZ ARG B 85 -11.379 -7.587 -4.883 1.00 19.28 C ATOM 609 NH1 ARG B 85 -10.641 -8.410 -4.213 1.00 21.91 N ATOM 610 NH2 ARG B 85 -10.843 -6.582 -5.515 1.00 21.91 N ATOM 611 HE ARG B 85 -13.061 -8.657 -4.529 1.00 0.00 H ATOM 612 HH12 ARG B 85 -9.613 -8.259 -4.157 1.00 0.00 H ATOM 613 HH11 ARG B 85 -11.075 -9.223 -3.730 1.00 0.00 H ATOM 614 HH22 ARG B 85 -9.816 -6.424 -5.464 1.00 0.00 H ATOM 615 HH21 ARG B 85 -11.442 -5.938 -6.070 1.00 0.00 H ATOM 616 H ARG B 85 -18.245 -7.962 -3.374 1.00 0.00 H ATOM 617 N GLU B 86 -16.855 -4.715 -4.924 1.00 16.89 N ATOM 618 CA GLU B 86 -17.514 -3.785 -5.801 1.00 17.95 C ATOM 619 C GLU B 86 -17.365 -4.189 -7.244 1.00 17.49 C ATOM 620 O GLU B 86 -16.293 -4.658 -7.670 1.00 18.60 O ATOM 621 CB GLU B 86 -16.871 -2.426 -5.542 1.00 19.39 C ATOM 622 CG GLU B 86 -17.698 -1.271 -5.656 1.00 25.47 C ATOM 623 CD GLU B 86 -17.002 0.046 -5.580 1.00 18.76 C ATOM 624 OE1 GLU B 86 -15.823 0.135 -5.204 1.00 21.60 O ATOM 625 OE2 GLU B 86 -17.637 1.008 -6.036 1.00 20.53 O ATOM 626 H GLU B 86 -16.029 -4.408 -4.372 1.00 0.00 H ATOM 627 N THR B 87 -18.381 -3.990 -8.054 1.00 21.06 N ATOM 628 CA THR B 87 -18.258 -4.145 -9.498 1.00 23.79 C ATOM 629 C THR B 87 -17.388 -3.086 -10.164 1.00 21.14 C ATOM 630 O THR B 87 -17.175 -2.026 -9.603 1.00 21.63 O ATOM 631 CB THR B 87 -19.580 -4.171 -10.226 1.00 23.70 C ATOM 632 OG1 THR B 87 -20.111 -2.841 -10.150 1.00 24.79 O ATOM 633 CG2 THR B 87 -20.538 -5.158 -9.591 1.00 26.10 C ATOM 634 HG1 THR B 87 -20.983 -2.808 -10.617 1.00 0.00 H ATOM 635 H THR B 87 -19.300 -3.714 -7.653 1.00 0.00 H ATOM 636 N GLY B 88 -16.905 -3.318 -11.393 1.00 19.95 N ATOM 637 CA GLY B 88 -16.010 -2.367 -12.038 1.00 24.59 C ATOM 638 C GLY B 88 -16.574 -0.998 -12.366 1.00 25.18 C ATOM 639 O GLY B 88 -15.816 -0.051 -12.409 1.00 30.41 O ATOM 640 H GLY B 88 -17.173 -4.190 -11.893 1.00 0.00 H ATOM 641 N SER B 89 -17.815 -1.043 -12.717 1.00 25.37 N ATOM 642 CA SER B 89 -18.603 0.175 -13.007 1.00 30.68 C ATOM 643 C SER B 89 -19.252 0.887 -11.804 1.00 27.05 C ATOM 644 O SER B 89 -19.808 1.977 -11.950 1.00 28.52 O ATOM 645 CB SER B 89 -19.735 -0.169 -13.991 1.00 38.27 C ATOM 646 OG SER B 89 -20.745 -0.945 -13.361 1.00 43.46 O ATOM 647 HG SER B 89 -20.350 -1.789 -13.025 1.00 0.00 H ATOM 648 H SER B 89 -18.279 -1.970 -12.799 1.00 0.00 H ATOM 649 N SER B 90 -19.257 0.338 -10.627 1.00 25.37 N ATOM 650 CA SER B 90 -19.912 0.888 -9.446 1.00 20.99 C ATOM 651 C SER B 90 -19.302 2.239 -9.181 1.00 18.35 C ATOM 652 O SER B 90 -18.104 2.378 -9.160 1.00 21.96 O ATOM 653 CB SER B 90 -19.714 -0.077 -8.239 1.00 19.46 C ATOM 654 OG SER B 90 -20.044 0.472 -6.975 1.00 18.96 O ATOM 655 HG SER B 90 -19.476 1.264 -6.802 1.00 0.00 H ATOM 656 H SER B 90 -18.754 -0.566 -10.518 1.00 0.00 H ATOM 657 N LYS B 91 -20.138 3.178 -8.796 1.00 20.02 N ATOM 658 CA LYS B 91 -19.697 4.496 -8.340 1.00 21.75 C ATOM 659 C LYS B 91 -20.691 5.110 -7.392 1.00 17.41 C ATOM 660 O LYS B 91 -21.879 4.861 -7.410 1.00 21.21 O ATOM 661 CB LYS B 91 -19.310 5.449 -9.473 1.00 29.60 C ATOM 662 CG LYS B 91 -20.413 5.915 -10.390 1.00 34.83 C ATOM 663 CD LYS B 91 -19.839 6.590 -11.646 1.00 32.38 C ATOM 664 CE LYS B 91 -19.112 7.901 -11.437 1.00 24.56 C ATOM 665 NZ LYS B 91 -20.111 8.983 -11.284 1.00 25.02 N ATOM 666 HZ1 LYS B 91 -20.696 9.037 -12.142 1.00 0.00 H ATOM 667 HZ2 LYS B 91 -20.716 8.781 -10.463 1.00 0.00 H ATOM 668 HZ3 LYS B 91 -19.620 9.888 -11.140 1.00 0.00 H ATOM 669 H LYS B 91 -21.158 2.975 -8.817 1.00 0.00 H ATOM 670 N TYR B 92 -20.168 5.851 -6.459 1.00 17.83 N ATOM 671 CA TYR B 92 -20.963 6.498 -5.441 1.00 18.13 C ATOM 672 C TYR B 92 -21.969 7.470 -6.090 1.00 18.66 C ATOM 673 O TYR B 92 -21.554 8.182 -7.022 1.00 20.41 O ATOM 674 CB TYR B 92 -20.017 7.264 -4.423 1.00 18.93 C ATOM 675 CG TYR B 92 -20.763 7.814 -3.224 1.00 20.22 C ATOM 676 CD1 TYR B 92 -21.011 7.010 -2.150 1.00 22.28 C ATOM 677 CD2 TYR B 92 -21.164 9.173 -3.159 1.00 21.09 C ATOM 678 CE1 TYR B 92 -21.733 7.436 -1.066 1.00 22.09 C ATOM 679 CE2 TYR B 92 -21.955 9.643 -2.064 1.00 20.39 C ATOM 680 CZ TYR B 92 -22.204 8.778 -0.993 1.00 27.17 C ATOM 681 OH TYR B 92 -22.971 9.231 0.118 1.00 23.49 O ATOM 682 HH TYR B 92 -23.052 8.501 0.781 1.00 0.00 H ATOM 683 H TYR B 92 -19.136 5.983 -6.446 1.00 0.00 H ATOM 684 N PRO B 93 -23.217 7.508 -5.607 1.00 19.58 N ATOM 685 CA PRO B 93 -23.697 6.896 -4.368 1.00 20.42 C ATOM 686 C PRO B 93 -24.193 5.474 -4.461 1.00 20.28 C ATOM 687 O PRO B 93 -24.378 4.869 -3.436 1.00 23.97 O ATOM 688 CB PRO B 93 -24.820 7.900 -3.942 1.00 22.86 C ATOM 689 CG PRO B 93 -25.393 8.230 -5.240 1.00 22.94 C ATOM 690 CD PRO B 93 -24.213 8.473 -6.110 1.00 20.24 C ATOM 691 N ASN B 94 -24.446 5.013 -5.671 1.00 18.81 N ATOM 692 CA ASN B 94 -25.128 3.750 -5.878 1.00 24.04 C ATOM 693 C ASN B 94 -24.121 2.624 -5.977 1.00 22.00 C ATOM 694 O ASN B 94 -23.965 2.039 -7.018 1.00 25.35 O ATOM 695 CB ASN B 94 -25.939 3.843 -7.140 1.00 28.11 C ATOM 696 CG ASN B 94 -27.096 4.835 -6.981 1.00 45.18 C ATOM 697 OD1 ASN B 94 -27.943 4.646 -6.093 1.00 81.68 O ATOM 698 ND2 ASN B 94 -27.128 5.844 -7.807 1.00 52.56 N ATOM 699 HD22 ASN B 94 -26.388 5.947 -8.531 1.00 0.00 H ATOM 700 HD21 ASN B 94 -27.893 6.545 -7.742 1.00 0.00 H ATOM 701 H ASN B 94 -24.149 5.570 -6.498 1.00 0.00 H ATOM 702 N CYS B 95 -23.505 2.270 -4.885 1.00 22.96 N ATOM 703 CA CYS B 95 -22.460 1.237 -4.912 1.00 21.13 C ATOM 704 C CYS B 95 -23.115 -0.109 -5.308 1.00 23.41 C ATOM 705 O CYS B 95 -24.262 -0.354 -5.024 1.00 25.77 O ATOM 706 CB CYS B 95 -21.781 1.122 -3.560 1.00 27.49 C ATOM 707 SG CYS B 95 -21.301 2.669 -2.756 1.00 24.29 S ATOM 708 H CYS B 95 -23.756 2.724 -3.983 1.00 0.00 H ATOM 709 N ALA B 96 -22.394 -0.911 -6.040 1.00 25.88 N ATOM 710 CA ALA B 96 -22.905 -2.219 -6.460 1.00 25.18 C ATOM 711 C ALA B 96 -21.858 -3.234 -6.075 1.00 24.87 C ATOM 712 O ALA B 96 -20.722 -3.064 -6.453 1.00 20.47 O ATOM 713 CB ALA B 96 -23.100 -2.217 -7.979 1.00 29.54 C ATOM 714 H ALA B 96 -21.440 -0.618 -6.331 1.00 0.00 H ATOM 715 N TYR B 97 -22.292 -4.291 -5.386 1.00 23.63 N ATOM 716 CA TYR B 97 -21.397 -5.334 -4.876 1.00 23.41 C ATOM 717 C TYR B 97 -21.744 -6.678 -5.514 1.00 27.74 C ATOM 718 O TYR B 97 -22.904 -7.002 -5.663 1.00 26.46 O ATOM 719 CB TYR B 97 -21.408 -5.405 -3.323 1.00 20.11 C ATOM 720 CG TYR B 97 -20.696 -4.293 -2.741 1.00 18.06 C ATOM 721 CD1 TYR B 97 -21.453 -3.170 -2.360 1.00 25.88 C ATOM 722 CD2 TYR B 97 -19.378 -4.264 -2.637 1.00 21.09 C ATOM 723 CE1 TYR B 97 -20.847 -2.030 -1.935 1.00 21.84 C ATOM 724 CE2 TYR B 97 -18.690 -3.183 -2.142 1.00 21.03 C ATOM 725 CZ TYR B 97 -19.431 -2.040 -1.810 1.00 20.57 C ATOM 726 OH TYR B 97 -18.713 -0.870 -1.435 1.00 22.81 O ATOM 727 HH TYR B 97 -18.126 -0.591 -2.182 1.00 0.00 H ATOM 728 H TYR B 97 -23.312 -4.379 -5.202 1.00 0.00 H ATOM 729 N LYS B 98 -20.692 -7.471 -5.807 1.00 24.42 N ATOM 730 CA LYS B 98 -20.734 -8.931 -6.032 1.00 29.56 C ATOM 731 C LYS B 98 -20.562 -9.623 -4.700 1.00 21.15 C ATOM 732 O LYS B 98 -19.606 -9.382 -4.011 1.00 22.90 O ATOM 733 CB LYS B 98 -19.629 -9.377 -7.041 1.00 32.14 C ATOM 734 CG LYS B 98 -19.454 -10.881 -7.264 1.00 40.45 C ATOM 735 CD LYS B 98 -20.266 -11.406 -8.437 1.00 49.37 C ATOM 736 CE LYS B 98 -20.230 -12.926 -8.491 1.00 61.12 C ATOM 737 NZ LYS B 98 -21.100 -13.557 -7.455 1.00 70.12 N ATOM 738 HZ1 LYS B 98 -20.781 -13.262 -6.510 1.00 0.00 H ATOM 739 HZ2 LYS B 98 -22.084 -13.255 -7.600 1.00 0.00 H ATOM 740 HZ3 LYS B 98 -21.039 -14.592 -7.536 1.00 0.00 H ATOM 741 H LYS B 98 -19.763 -7.010 -5.882 1.00 0.00 H ATOM 742 N THR B 99 -21.436 -10.563 -4.412 1.00 21.69 N ATOM 743 CA THR B 99 -21.389 -11.322 -3.204 1.00 19.71 C ATOM 744 C THR B 99 -20.888 -12.745 -3.436 1.00 20.33 C ATOM 745 O THR B 99 -21.437 -13.441 -4.283 1.00 26.85 O ATOM 746 CB THR B 99 -22.817 -11.405 -2.662 1.00 21.49 C ATOM 747 OG1 THR B 99 -23.294 -10.072 -2.546 1.00 25.53 O ATOM 748 CG2 THR B 99 -22.910 -12.030 -1.358 1.00 24.30 C ATOM 749 HG1 THR B 99 -23.281 -9.640 -3.436 1.00 0.00 H ATOM 750 H THR B 99 -22.195 -10.762 -5.095 1.00 0.00 H ATOM 751 N THR B 100 -19.887 -13.159 -2.685 1.00 17.93 N ATOM 752 CA THR B 100 -19.333 -14.513 -2.729 1.00 18.40 C ATOM 753 C THR B 100 -19.284 -15.081 -1.292 1.00 17.85 C ATOM 754 O THR B 100 -18.648 -14.552 -0.397 1.00 20.69 O ATOM 755 CB THR B 100 -17.871 -14.466 -3.328 1.00 20.10 C ATOM 756 OG1 THR B 100 -17.879 -13.800 -4.599 1.00 24.93 O ATOM 757 CG2 THR B 100 -17.322 -15.865 -3.504 1.00 23.94 C ATOM 758 HG1 THR B 100 -18.213 -12.875 -4.484 1.00 0.00 H ATOM 759 H THR B 100 -19.464 -12.481 -2.019 1.00 0.00 H ATOM 760 N GLN B 101 -19.845 -16.285 -1.143 1.00 20.67 N ATOM 761 CA GLN B 101 -19.840 -16.995 0.141 1.00 19.35 C ATOM 762 C GLN B 101 -18.831 -18.125 0.106 1.00 24.98 C ATOM 763 O GLN B 101 -18.842 -18.816 -0.894 1.00 28.59 O ATOM 764 CB GLN B 101 -21.292 -17.566 0.355 1.00 29.28 C ATOM 765 CG GLN B 101 -21.575 -18.284 1.686 1.00 28.45 C ATOM 766 CD GLN B 101 -21.205 -17.453 2.919 1.00 23.95 C ATOM 767 OE1 GLN B 101 -21.583 -16.260 2.991 1.00 28.53 O ATOM 768 NE2 GLN B 101 -20.555 -18.120 3.945 1.00 24.06 N ATOM 769 HE22 GLN B 101 -20.267 -19.112 3.820 1.00 0.00 H ATOM 770 HE21 GLN B 101 -20.355 -17.629 4.840 1.00 0.00 H ATOM 771 H GLN B 101 -20.300 -16.733 -1.964 1.00 0.00 H ATOM 772 N ALA B 102 -18.084 -18.315 1.184 1.00 20.32 N ATOM 773 CA ALA B 102 -17.065 -19.390 1.273 1.00 24.17 C ATOM 774 C ALA B 102 -16.826 -19.748 2.682 1.00 18.51 C ATOM 775 O ALA B 102 -17.063 -19.017 3.607 1.00 18.44 O ATOM 776 CB ALA B 102 -15.807 -18.834 0.717 1.00 29.07 C ATOM 777 H ALA B 102 -18.217 -17.685 2.001 1.00 0.00 H ATOM 778 N ASN B 103 -16.241 -20.926 2.816 1.00 19.72 N ATOM 779 CA ASN B 103 -15.667 -21.350 4.066 1.00 16.39 C ATOM 780 C ASN B 103 -14.164 -21.290 3.920 1.00 18.78 C ATOM 781 O ASN B 103 -13.575 -22.191 3.213 1.00 21.70 O ATOM 782 CB ASN B 103 -16.071 -22.788 4.435 1.00 20.84 C ATOM 783 CG ASN B 103 -17.543 -22.880 4.811 1.00 29.81 C ATOM 784 OD1 ASN B 103 -18.075 -22.035 5.537 1.00 29.98 O ATOM 785 ND2 ASN B 103 -18.198 -23.916 4.331 1.00 29.80 N ATOM 786 HD22 ASN B 103 -17.710 -24.604 3.723 1.00 0.00 H ATOM 787 HD21 ASN B 103 -19.204 -24.047 4.560 1.00 0.00 H ATOM 788 H ASN B 103 -16.194 -21.564 1.996 1.00 0.00 H ATOM 789 N LYS B 104 -13.479 -20.381 4.623 1.00 18.58 N ATOM 790 CA LYS B 104 -12.085 -20.185 4.526 1.00 18.68 C ATOM 791 C LYS B 104 -11.433 -19.760 5.794 1.00 15.83 C ATOM 792 O LYS B 104 -12.062 -19.360 6.722 1.00 19.30 O ATOM 793 CB LYS B 104 -11.834 -19.373 3.358 1.00 28.24 C ATOM 794 CG LYS B 104 -11.979 -17.994 3.634 1.00 30.50 C ATOM 795 CD LYS B 104 -11.821 -17.226 2.322 1.00 39.44 C ATOM 796 CE LYS B 104 -12.301 -17.967 1.103 1.00 49.74 C ATOM 797 NZ LYS B 104 -12.283 -16.962 0.043 1.00 60.63 N ATOM 798 HZ1 LYS B 104 -12.917 -16.178 0.299 1.00 0.00 H ATOM 799 HZ2 LYS B 104 -11.315 -16.601 -0.075 1.00 0.00 H ATOM 800 HZ3 LYS B 104 -12.604 -17.393 -0.847 1.00 0.00 H ATOM 801 H LYS B 104 -14.009 -19.779 5.285 1.00 0.00 H ATOM 802 N HIS B 105 -10.109 -19.992 5.836 1.00 17.81 N ATOM 803 CA HIS B 105 -9.354 -19.576 6.996 1.00 17.50 C ATOM 804 C HIS B 105 -9.298 -18.021 6.898 1.00 17.76 C ATOM 805 O HIS B 105 -9.237 -17.459 5.813 1.00 20.46 O ATOM 806 CB HIS B 105 -7.921 -20.173 7.022 1.00 19.93 C ATOM 807 CG HIS B 105 -7.841 -21.685 7.067 1.00 20.03 C ATOM 808 ND1 HIS B 105 -7.905 -22.487 5.939 1.00 21.41 N ATOM 809 CD2 HIS B 105 -7.856 -22.533 8.120 1.00 26.90 C ATOM 810 CE1 HIS B 105 -7.838 -23.765 6.292 1.00 23.25 C ATOM 811 NE2 HIS B 105 -7.853 -23.820 7.604 1.00 27.72 N ATOM 812 H HIS B 105 -9.633 -20.466 5.042 1.00 0.00 H ATOM 813 N ILE B 106 -9.162 -17.408 8.058 1.00 17.34 N ATOM 814 CA ILE B 106 -8.968 -15.941 8.085 1.00 16.30 C ATOM 815 C ILE B 106 -7.614 -15.532 8.675 1.00 17.17 C ATOM 816 O ILE B 106 -7.045 -16.301 9.458 1.00 18.04 O ATOM 817 CB ILE B 106 -10.113 -15.191 8.816 1.00 16.68 C ATOM 818 CG1 ILE B 106 -10.079 -15.490 10.302 1.00 18.35 C ATOM 819 CG2 ILE B 106 -11.415 -15.605 8.215 1.00 16.35 C ATOM 820 CD1 ILE B 106 -10.946 -14.538 11.142 1.00 16.39 C ATOM 821 H ILE B 106 -9.191 -17.950 8.945 1.00 0.00 H ATOM 822 N ILE B 107 -7.123 -14.390 8.199 1.00 15.87 N ATOM 823 CA ILE B 107 -5.846 -13.810 8.611 1.00 14.33 C ATOM 824 C ILE B 107 -6.196 -12.395 9.120 1.00 16.44 C ATOM 825 O ILE B 107 -6.778 -11.591 8.353 1.00 16.85 O ATOM 826 CB ILE B 107 -4.770 -13.775 7.457 1.00 15.63 C ATOM 827 CG1 ILE B 107 -4.337 -15.203 7.051 1.00 17.69 C ATOM 828 CG2 ILE B 107 -3.485 -13.011 7.834 1.00 13.81 C ATOM 829 CD1 ILE B 107 -5.257 -15.811 6.029 1.00 17.05 C ATOM 830 H ILE B 107 -7.684 -13.878 7.489 1.00 0.00 H ATOM 831 N VAL B 108 -5.874 -12.086 10.367 1.00 15.80 N ATOM 832 CA VAL B 108 -6.108 -10.799 10.957 1.00 15.42 C ATOM 833 C VAL B 108 -4.836 -10.244 11.612 1.00 15.82 C ATOM 834 O VAL B 108 -3.898 -11.009 11.941 1.00 18.85 O ATOM 835 CB VAL B 108 -7.188 -10.878 12.045 1.00 17.03 C ATOM 836 CG1 VAL B 108 -8.507 -11.319 11.477 1.00 17.75 C ATOM 837 CG2 VAL B 108 -6.866 -11.806 13.219 1.00 17.74 C ATOM 838 H VAL B 108 -5.425 -12.819 10.953 1.00 0.00 H ATOM 839 N ALA B 109 -4.767 -8.916 11.758 1.00 17.19 N ATOM 840 CA ALA B 109 -3.707 -8.225 12.465 1.00 15.63 C ATOM 841 C ALA B 109 -4.242 -7.990 13.865 1.00 15.24 C ATOM 842 O ALA B 109 -5.408 -7.532 14.000 1.00 16.95 O ATOM 843 CB ALA B 109 -3.338 -6.955 11.782 1.00 17.36 C ATOM 844 H ALA B 109 -5.524 -8.341 11.336 1.00 0.00 H ATOM 845 N CYS B 110 -3.453 -8.207 14.901 1.00 15.67 N ATOM 846 CA CYS B 110 -3.813 -8.052 16.259 1.00 16.92 C ATOM 847 C CYS B 110 -2.951 -6.995 16.964 1.00 18.03 C ATOM 848 O CYS B 110 -1.772 -6.842 16.698 1.00 20.45 O ATOM 849 CB CYS B 110 -3.671 -9.398 16.934 1.00 17.29 C ATOM 850 SG CYS B 110 -4.666 -10.680 16.130 1.00 20.74 S ATOM 851 H CYS B 110 -2.482 -8.519 14.700 1.00 0.00 H ATOM 852 N GLU B 111 -3.506 -6.320 17.956 1.00 18.64 N ATOM 853 CA GLU B 111 -2.732 -5.235 18.602 1.00 18.45 C ATOM 854 C GLU B 111 -3.410 -4.974 19.898 1.00 18.49 C ATOM 855 O GLU B 111 -4.593 -5.180 19.980 1.00 19.07 O ATOM 856 CB GLU B 111 -2.718 -3.974 17.719 1.00 21.64 C ATOM 857 CG GLU B 111 -1.789 -2.857 18.189 1.00 28.77 C ATOM 858 CD GLU B 111 -1.907 -1.586 17.349 1.00 43.31 C ATOM 859 OE1 GLU B 111 -2.382 -1.632 16.094 1.00 55.25 O ATOM 860 OE2 GLU B 111 -1.454 -0.488 17.945 1.00110.85 O ATOM 861 H GLU B 111 -4.469 -6.547 18.277 1.00 0.00 H ATOM 862 N GLY B 112 -2.761 -4.480 20.906 1.00 24.72 N ATOM 863 CA GLY B 112 -3.390 -3.929 22.079 1.00 21.92 C ATOM 864 C GLY B 112 -3.297 -4.867 23.263 1.00 28.44 C ATOM 865 O GLY B 112 -2.785 -5.977 23.213 1.00 25.63 O ATOM 866 H GLY B 112 -1.722 -4.482 20.865 1.00 0.00 H ATOM 867 N ASN B 113 -3.793 -4.320 24.358 1.00 30.14 N ATOM 868 CA ASN B 113 -4.081 -5.092 25.542 1.00 38.43 C ATOM 869 C ASN B 113 -5.531 -4.836 26.023 1.00 36.79 C ATOM 870 O ASN B 113 -5.863 -3.755 26.488 1.00 49.23 O ATOM 871 CB ASN B 113 -3.039 -4.738 26.612 1.00 42.32 C ATOM 872 CG ASN B 113 -2.926 -5.806 27.653 1.00 45.98 C ATOM 873 OD1 ASN B 113 -3.942 -6.248 28.199 1.00 52.45 O ATOM 874 ND2 ASN B 113 -1.707 -6.268 27.911 1.00 55.81 N ATOM 875 HD22 ASN B 113 -0.883 -5.861 27.424 1.00 0.00 H ATOM 876 HD21 ASN B 113 -1.577 -7.036 28.600 1.00 0.00 H ATOM 877 H ASN B 113 -3.982 -3.297 24.367 1.00 0.00 H ATOM 878 N PRO B 114 -6.445 -5.807 25.856 1.00 31.36 N ATOM 879 CA PRO B 114 -6.361 -7.138 25.320 1.00 34.53 C ATOM 880 C PRO B 114 -5.861 -7.153 23.876 1.00 28.72 C ATOM 881 O PRO B 114 -5.951 -6.182 23.146 1.00 24.84 O ATOM 882 CB PRO B 114 -7.780 -7.674 25.476 1.00 33.26 C ATOM 883 CG PRO B 114 -8.656 -6.472 25.458 1.00 37.27 C ATOM 884 CD PRO B 114 -7.835 -5.353 26.006 1.00 32.55 C ATOM 885 N TYR B 115 -5.221 -8.246 23.501 1.00 26.32 N ATOM 886 CA TYR B 115 -4.647 -8.406 22.162 1.00 21.04 C ATOM 887 C TYR B 115 -5.714 -8.980 21.232 1.00 22.85 C ATOM 888 O TYR B 115 -6.078 -10.151 21.245 1.00 22.53 O ATOM 889 CB TYR B 115 -3.455 -9.336 22.256 1.00 23.42 C ATOM 890 CG TYR B 115 -2.561 -9.360 21.083 1.00 19.32 C ATOM 891 CD1 TYR B 115 -1.767 -8.285 20.746 1.00 20.86 C ATOM 892 CD2 TYR B 115 -2.320 -10.577 20.457 1.00 20.27 C ATOM 893 CE1 TYR B 115 -0.861 -8.399 19.707 1.00 21.93 C ATOM 894 CE2 TYR B 115 -1.474 -10.656 19.377 1.00 21.19 C ATOM 895 CZ TYR B 115 -0.687 -9.601 19.070 1.00 21.23 C ATOM 896 OH TYR B 115 0.239 -9.696 18.057 1.00 21.03 O ATOM 897 HH TYR B 115 0.722 -8.836 17.972 1.00 0.00 H ATOM 898 H TYR B 115 -5.120 -9.024 24.183 1.00 0.00 H ATOM 899 N VAL B 116 -6.269 -8.098 20.406 1.00 19.67 N ATOM 900 CA VAL B 116 -7.500 -8.347 19.639 1.00 19.77 C ATOM 901 C VAL B 116 -7.309 -7.952 18.205 1.00 16.47 C ATOM 902 O VAL B 116 -6.412 -7.201 17.841 1.00 19.51 O ATOM 903 CB VAL B 116 -8.742 -7.594 20.242 1.00 23.13 C ATOM 904 CG1 VAL B 116 -9.065 -8.144 21.612 1.00 26.10 C ATOM 905 CG2 VAL B 116 -8.510 -6.099 20.338 1.00 20.31 C ATOM 906 H VAL B 116 -5.804 -7.174 20.295 1.00 0.00 H ATOM 907 N PRO B 117 -8.232 -8.392 17.354 1.00 16.95 N ATOM 908 CA PRO B 117 -8.133 -8.028 15.957 1.00 16.68 C ATOM 909 C PRO B 117 -8.381 -6.565 15.713 1.00 15.64 C ATOM 910 O PRO B 117 -9.373 -5.983 16.232 1.00 17.07 O ATOM 911 CB PRO B 117 -9.197 -8.902 15.231 1.00 17.40 C ATOM 912 CG PRO B 117 -9.517 -10.006 16.194 1.00 19.99 C ATOM 913 CD PRO B 117 -9.244 -9.433 17.574 1.00 19.55 C ATOM 914 N VAL B 118 -7.564 -5.987 14.847 1.00 15.23 N ATOM 915 CA VAL B 118 -7.714 -4.570 14.463 1.00 15.94 C ATOM 916 C VAL B 118 -7.764 -4.405 12.953 1.00 16.65 C ATOM 917 O VAL B 118 -8.181 -3.342 12.494 1.00 17.55 O ATOM 918 CB VAL B 118 -6.579 -3.665 15.052 1.00 16.77 C ATOM 919 CG1 VAL B 118 -6.762 -3.598 16.545 1.00 18.15 C ATOM 920 CG2 VAL B 118 -5.150 -4.088 14.708 1.00 16.89 C ATOM 921 H VAL B 118 -6.795 -6.547 14.426 1.00 0.00 H ATOM 922 N HIS B 119 -7.353 -5.412 12.151 1.00 15.83 N ATOM 923 CA HIS B 119 -7.472 -5.346 10.729 1.00 15.81 C ATOM 924 C HIS B 119 -7.687 -6.700 10.207 1.00 15.91 C ATOM 925 O HIS B 119 -7.251 -7.708 10.749 1.00 17.79 O ATOM 926 CB HIS B 119 -6.223 -4.737 10.023 1.00 16.53 C ATOM 927 CG HIS B 119 -5.931 -3.317 10.395 1.00 19.55 C ATOM 928 ND1 HIS B 119 -6.753 -2.254 10.062 1.00 23.14 N ATOM 929 CD2 HIS B 119 -5.007 -2.832 11.236 1.00 23.33 C ATOM 930 CE1 HIS B 119 -6.290 -1.161 10.630 1.00 27.87 C ATOM 931 NE2 HIS B 119 -5.206 -1.478 11.317 1.00 29.56 N ATOM 932 H HIS B 119 -6.937 -6.262 12.583 1.00 0.00 H ATOM 933 N PHE B 120 -8.452 -6.775 9.109 1.00 18.31 N ATOM 934 CA PHE B 120 -8.769 -8.004 8.398 1.00 17.40 C ATOM 935 C PHE B 120 -7.915 -8.077 7.152 1.00 18.70 C ATOM 936 O PHE B 120 -7.890 -7.098 6.368 1.00 20.65 O ATOM 937 CB PHE B 120 -10.262 -8.040 8.022 1.00 17.81 C ATOM 938 CG PHE B 120 -10.694 -9.415 7.634 1.00 18.63 C ATOM 939 CD1 PHE B 120 -11.340 -10.273 8.544 1.00 20.46 C ATOM 940 CD2 PHE B 120 -10.476 -9.894 6.374 1.00 19.27 C ATOM 941 CE1 PHE B 120 -11.617 -11.595 8.224 1.00 20.75 C ATOM 942 CE2 PHE B 120 -10.737 -11.217 6.060 1.00 18.44 C ATOM 943 CZ PHE B 120 -11.330 -11.995 6.969 1.00 19.44 C ATOM 944 H PHE B 120 -8.849 -5.888 8.738 1.00 0.00 H ATOM 945 N ASP B 121 -7.059 -9.082 7.021 1.00 19.94 N ATOM 946 CA ASP B 121 -6.082 -9.089 5.914 1.00 20.26 C ATOM 947 C ASP B 121 -6.342 -9.886 4.702 1.00 23.17 C ATOM 948 O ASP B 121 -5.930 -9.446 3.611 1.00 31.48 O ATOM 949 CB ASP B 121 -4.690 -9.425 6.451 1.00 22.20 C ATOM 950 CG ASP B 121 -4.110 -8.302 7.211 1.00 27.35 C ATOM 951 OD1 ASP B 121 -4.584 -7.138 7.244 1.00 33.28 O ATOM 952 OD2 ASP B 121 -3.103 -8.544 7.821 1.00 29.99 O ATOM 953 H ASP B 121 -7.076 -9.869 7.701 1.00 0.00 H ATOM 954 N ALA B 122 -6.692 -11.137 4.923 1.00 21.49 N ATOM 955 CA ALA B 122 -6.980 -12.079 3.860 1.00 25.26 C ATOM 956 C ALA B 122 -7.893 -13.232 4.346 1.00 24.48 C ATOM 957 O ALA B 122 -8.081 -13.489 5.547 1.00 20.25 O ATOM 958 CB ALA B 122 -5.627 -12.682 3.385 1.00 28.11 C ATOM 959 H ALA B 122 -6.765 -11.464 5.908 1.00 0.00 H ATOM 960 N SER B 123 -8.435 -13.932 3.359 1.00 23.72 N ATOM 961 CA SER B 123 -9.120 -15.151 3.590 1.00 23.62 C ATOM 962 C SER B 123 -8.624 -16.215 2.562 1.00 29.03 C ATOM 963 O SER B 123 -8.351 -15.852 1.359 1.00 36.32 O ATOM 964 CB SER B 123 -10.635 -14.849 3.642 1.00 34.20 C ATOM 965 OG SER B 123 -11.189 -14.360 2.416 1.00 27.53 O ATOM 966 HG SER B 123 -12.157 -14.193 2.536 1.00 0.00 H ATOM 967 H SER B 123 -8.355 -13.576 2.385 1.00 0.00 H ATOM 968 N VAL B 124 -8.406 -17.462 3.085 1.00 24.92 N ATOM 969 CA VAL B 124 -7.719 -18.640 2.478 1.00 30.25 C ATOM 970 C VAL B 124 -8.188 -20.007 2.984 1.00 25.23 C ATOM 971 O VAL B 124 -8.940 -20.737 2.327 1.00 53.79 O ATOM 972 CB VAL B 124 -6.181 -18.559 2.726 1.00 40.47 C ATOM 973 CG1 VAL B 124 -5.639 -17.289 2.113 1.00 50.95 C ATOM 974 CG2 VAL B 124 -5.817 -18.575 4.214 1.00 43.62 C ATOM 975 OXT VAL B 124 -8.048 -20.407 4.087 1.00 42.80 O ATOM 976 H VAL B 124 -8.773 -17.610 4.047 1.00 0.00 H TER 977 VAL B 124 HETATM 978 O HOH 1 -10.065 -1.448 12.554 1.00 21.89 O HETATM 979 O HOH 2 -8.114 -0.880 19.264 1.00 30.80 O HETATM 980 O HOH 3 -9.964 2.975 14.065 1.00 41.14 O HETATM 981 O HOH 4 -17.457 2.945 10.176 1.00 28.78 O HETATM 982 O HOH 5 -7.455 2.368 18.418 1.00 74.05 O HETATM 983 O HOH 6 -12.887 0.051 6.925 1.00 33.64 O HETATM 984 O HOH 7 -25.753 -11.480 14.867 1.00 31.68 O HETATM 985 O HOH 8 -12.874 -1.657 21.647 1.00 37.38 O HETATM 986 O HOH 9 -24.823 -9.376 13.188 1.00 27.05 O HETATM 987 O HOH 10 -10.166 -0.835 22.068 1.00 71.88 O HETATM 988 O HOH 11 -25.464 -12.227 17.614 1.00 45.13 O HETATM 989 O HOH 12 -16.646 5.041 11.992 1.00 41.63 O HETATM 990 O HOH 13 -26.941 -9.091 10.639 1.00 35.04 O HETATM 991 O HOH 14 -14.813 2.523 20.289 1.00 26.54 O HETATM 992 O HOH 15 -11.763 -6.461 17.385 1.00 21.14 O HETATM 993 O HOH 16 -1.232 -9.792 5.462 1.00 22.67 O HETATM 994 O HOH 17 -17.367 -11.196 -4.264 1.00 22.67 O HETATM 995 O HOH 18 -9.874 -21.563 14.031 1.00 30.24 O HETATM 996 O HOH 19 -24.548 3.053 9.534 1.00 23.82 O HETATM 997 O HOH 20 -14.609 2.405 -5.283 1.00 28.14 O HETATM 998 O HOH 21 -14.246 -26.003 5.449 1.00 43.53 O HETATM 999 O HOH 22 -0.961 -14.206 20.878 1.00 34.20 O HETATM 1000 O HOH 23 -6.670 -3.069 20.320 1.00 28.83 O HETATM 1001 O HOH 24 -11.003 -1.747 -0.090 1.00 17.95 O HETATM 1002 O HOH 25 -18.427 -22.247 10.487 1.00 32.72 O HETATM 1003 O HOH 26 -10.191 -3.807 23.119 1.00 34.06 O HETATM 1004 O HOH 27 -12.204 -7.021 19.828 1.00 29.01 O HETATM 1005 O HOH 28 -19.726 4.978 5.222 1.00 25.02 O HETATM 1006 O HOH 29 -12.125 -2.125 10.595 1.00 25.69 O HETATM 1007 O HOH 30 2.684 -17.079 18.806 1.00 29.77 O HETATM 1008 O HOH 31 2.312 -19.251 16.461 1.00 27.79 O HETATM 1009 O HOH 32 -24.951 -14.855 9.644 1.00 27.61 O HETATM 1010 O HOH 33 -21.126 -17.487 -3.696 1.00 36.58 O HETATM 1011 O HOH 34 -0.297 -6.451 6.064 1.00 24.87 O HETATM 1012 O HOH 35 -2.969 -0.641 13.147 1.00 37.96 O HETATM 1013 O HOH 36 1.132 -0.496 10.186 1.00 53.97 O HETATM 1014 O HOH 37 -19.262 8.885 -8.250 1.00 21.10 O HETATM 1015 O HOH 38 -18.753 -19.004 15.895 1.00 26.23 O HETATM 1016 O HOH 39 6.307 -16.283 15.814 1.00 26.55 O HETATM 1017 O HOH 40 4.791 -8.325 16.061 1.00 36.97 O HETATM 1018 O HOH 41 -12.355 -21.766 14.906 1.00 35.72 O HETATM 1019 O HOH 42 -15.984 0.480 -9.220 1.00 28.24 O HETATM 1020 O HOH 43 -4.766 -10.178 25.637 1.00 30.15 O HETATM 1021 O HOH 44 -15.132 -24.996 9.689 1.00 30.52 O HETATM 1022 O HOH 45 -4.890 -25.016 9.761 1.00 52.08 O HETATM 1023 O HOH 46 -20.971 7.793 7.302 1.00 97.77 O HETATM 1024 O HOH 47 -23.590 -0.312 -0.286 1.00 27.82 O HETATM 1025 O HOH 48 -25.713 7.592 1.704 1.00 71.68 O HETATM 1026 O HOH 49 -5.809 -1.474 24.229 1.00 55.18 O HETATM 1027 O HOH 50 -22.904 2.390 -9.601 1.00 29.36 O HETATM 1028 O HOH 51 -24.022 6.117 -8.663 1.00 40.30 O HETATM 1029 O HOH 52 -24.240 -9.390 -4.988 1.00 30.94 O HETATM 1030 O HOH 53 -4.066 -1.291 27.856 1.00 49.13 O HETATM 1031 O HOH 54 -1.050 -1.920 9.921 1.00 46.24 O HETATM 1032 O HOH 55 -14.068 3.252 8.252 1.00 55.91 O HETATM 1033 O HOH 56 -0.213 -5.505 10.546 1.00 21.28 O HETATM 1034 O HOH 57 -28.915 -1.110 5.053 1.00 64.98 O HETATM 1035 O HOH 58 -26.067 -4.023 -7.138 1.00 45.67 O HETATM 1036 O HOH 59 -23.416 0.262 -11.178 1.00 44.91 O HETATM 1037 O HOH 60 -1.124 -7.575 24.549 1.00 35.21 O HETATM 1038 O HOH 61 -21.011 3.542 -13.593 1.00 40.25 O HETATM 1039 O HOH 62 -14.718 -21.708 12.571 1.00 68.32 O HETATM 1040 O HOH 63 -9.272 -5.154 4.918 1.00 37.51 O HETATM 1041 O HOH 64 -29.868 -4.349 -1.865 1.00 53.26 O HETATM 1042 O HOH 65 -13.604 -1.813 6.913 1.00 67.95 O HETATM 1043 O HOH 66 8.607 -7.876 13.467 1.00 36.11 O HETATM 1044 O HOH 67 -28.869 7.167 -4.817 1.00 49.35 O HETATM 1045 O HOH 68 -16.470 4.327 6.663 1.00 64.23 O HETATM 1046 O HOH 69 -5.948 -4.841 6.181 1.00 22.69 O HETATM 1047 O HOH 70 -17.202 5.863 -6.155 1.00 24.04 O HETATM 1048 O HOH 71 -16.077 -11.204 23.213 1.00 35.90 O HETATM 1049 O HOH 72 -28.426 -7.915 5.493 1.00 42.80 O HETATM 1050 O HOH 73 -11.168 -19.396 16.346 1.00 18.51 O HETATM 1051 O HOH 74 -28.279 -4.988 6.949 1.00 38.96 O HETATM 1052 O HOH 75 -7.513 -3.795 22.888 1.00 29.24 O HETATM 1053 O HOH 76 -16.756 8.104 -7.657 1.00 32.83 O HETATM 1054 O HOH 77 -3.535 -4.284 7.709 1.00 32.19 O HETATM 1055 O HOH 78 -11.930 -5.362 21.978 1.00 36.31 O HETATM 1056 O HOH 79 -22.935 9.445 6.549 1.00 47.93 O HETATM 1057 O HOH 80 -11.985 1.869 10.100 1.00 38.48 O HETATM 1058 O HOH 81 -10.958 -9.136 24.726 1.00 38.97 O HETATM 1059 O HOH 82 -15.672 -22.382 0.088 1.00 34.12 O HETATM 1060 O HOH 83 -19.003 -13.797 21.280 1.00 25.60 O HETATM 1061 O HOH 84 -19.268 -3.820 -13.872 1.00 36.88 O HETATM 1062 O HOH 85 -18.452 -11.974 23.117 1.00 33.75 O HETATM 1063 O HOH 86 -16.282 3.600 -7.196 1.00 27.19 O HETATM 1064 O HOH 87 -1.706 -6.384 8.475 1.00 25.19 O HETATM 1065 O HOH 88 -13.632 -24.981 2.847 1.00 34.59 O HETATM 1066 O HOH 89 0.625 -1.963 13.826 1.00 33.54 O HETATM 1067 O HOH 90 -5.439 -12.679 22.290 1.00 37.44 O HETATM 1068 O HOH 91 6.191 -9.480 7.262 1.00 27.47 O HETATM 1069 O HOH 92 4.977 -7.690 1.176 1.00 35.18 O HETATM 1070 O HOH 93 -11.635 -22.322 0.979 1.00 43.06 O HETATM 1071 O HOH 94 -0.054 -17.732 19.301 1.00 47.89 O HETATM 1072 O HOH 95 -2.547 -10.586 3.228 1.00 25.27 O HETATM 1073 O HOH 96 -13.659 1.615 -8.103 1.00 39.29 O HETATM 1074 O HOH 97 1.932 -3.291 16.073 1.00 31.80 O HETATM 1075 O HOH 98 -17.211 -19.930 -2.970 1.00 41.54 O HETATM 1076 O HOH 99 -9.739 -26.975 5.975 1.00 51.83 O HETATM 1077 O HOH 100 5.823 -11.992 15.918 1.00 31.39 O HETATM 1078 O HOH 101 -22.572 -2.422 -11.457 1.00 48.75 O HETATM 1079 O HOH 102 -8.510 -11.268 21.049 1.00 39.43 O HETATM 1080 O HOH 103 -3.831 -0.865 8.349 1.00 54.70 O HETATM 1081 O HOH 104 -11.236 -26.204 8.782 1.00 55.03 O HETATM 1082 O HOH 105 0.661 -5.553 17.633 1.00 23.88 O HETATM 1083 O HOH 106 -20.068 -21.124 3.355 1.00 35.35 O HETATM 1084 O HOH 107 -22.751 -19.551 7.973 1.00 32.15 O HETATM 1085 O HOH 108 -0.712 -2.042 6.027 1.00 70.65 O HETATM 1086 O HOH 109 -19.211 8.133 10.520 1.00 35.92 O HETATM 1087 O HOH 110 -19.465 -18.602 20.547 1.00 31.06 O HETATM 1088 O HOH 111 -29.063 2.659 8.591 1.00 35.97 O HETATM 1089 O HOH 112 -15.320 -7.980 23.800 1.00 39.04 O HETATM 1090 O HOH 113 -23.348 -11.294 -6.817 1.00 40.34 O HETATM 1091 N GLU A 114 -14.344 5.790 16.742 1.00 0.24 N HETATM 1092 CA GLU A 114 -14.170 4.471 17.478 1.00 0.07 C HETATM 1093 C GLU A 114 -12.709 3.954 17.546 1.00 0.23 C HETATM 1094 O GLU A 114 -11.866 4.376 16.756 1.00 -0.39 O HETATM 1095 N GLU A 114 -12.438 3.007 18.447 1.00 -0.26 N HETATM 1096 CA GLU A 114 -11.142 2.292 18.460 1.00 0.16 C HETATM 1097 C GLU A 114 -10.992 1.488 17.221 1.00 0.21 C HETATM 1098 O GLU A 114 -11.930 1.058 16.622 1.00 -0.39 O HETATM 1099 N GLU A 114 -9.754 1.088 16.943 1.00 -0.26 N HETATM 1100 CA GLU A 114 -9.485 0.163 15.832 1.00 0.13 C HETATM 1101 C GLU A 114 -10.153 -1.179 16.060 1.00 0.20 C HETATM 1102 O GLU A 114 -10.767 -1.742 15.113 1.00 -0.39 O HETATM 1103 N GLU A 114 -10.170 -1.624 17.292 1.00 -0.26 N HETATM 1104 CA GLU A 114 -10.862 -2.877 17.650 1.00 0.13 C HETATM 1105 C GLU A 114 -12.355 -2.811 17.412 1.00 0.20 C HETATM 1106 O GLU A 114 -12.984 -3.738 16.875 1.00 -0.39 O HETATM 1107 N GLU A 114 -12.951 -1.707 17.800 1.00 -0.26 N HETATM 1108 CA GLU A 114 -14.440 -1.465 17.597 1.00 0.13 C HETATM 1109 C GLU A 114 -14.767 -1.357 16.136 1.00 0.20 C HETATM 1110 O GLU A 114 -15.748 -1.954 15.658 1.00 -0.39 O HETATM 1111 N GLU A 114 -13.901 -0.686 15.370 1.00 -0.26 N HETATM 1112 CA GLU A 114 -14.105 -0.584 13.973 1.00 0.14 C HETATM 1113 C GLU A 114 -14.083 -1.963 13.333 1.00 0.21 C HETATM 1114 O GLU A 114 -14.858 -2.285 12.411 1.00 -0.39 O HETATM 1115 N GLU A 114 -13.111 -2.757 13.752 1.00 -0.26 N HETATM 1116 CA GLU A 114 -13.016 -4.113 13.188 1.00 0.14 C HETATM 1117 C GLU A 114 -14.326 -4.932 13.379 1.00 0.21 C HETATM 1118 O GLU A 114 -14.829 -5.546 12.427 1.00 -0.39 O HETATM 1119 N GLU A 114 -14.856 -4.889 14.604 1.00 -0.26 N HETATM 1120 CA GLU A 114 -16.044 -5.679 14.876 1.00 0.13 C HETATM 1121 C GLU A 114 -17.241 -5.156 14.068 1.00 0.20 C HETATM 1122 O GLU A 114 -17.956 -5.943 13.462 1.00 -0.39 O HETATM 1123 N GLU A 114 -17.401 -3.836 14.010 1.00 -0.26 N HETATM 1124 CA GLU A 114 -18.464 -3.219 13.224 1.00 0.13 C HETATM 1125 C GLU A 114 -18.342 -3.513 11.724 1.00 0.20 C HETATM 1126 O GLU A 114 -19.355 -3.703 11.017 1.00 -0.39 O HETATM 1127 N GLU A 114 -17.109 -3.560 11.207 1.00 -0.26 N HETATM 1128 CA GLU A 114 -16.923 -3.684 9.788 1.00 0.14 C HETATM 1129 C GLU A 114 -16.920 -5.150 9.313 1.00 0.21 C HETATM 1130 O GLU A 114 -17.149 -5.359 8.162 1.00 -0.39 O HETATM 1131 N GLU A 114 -16.602 -6.063 10.194 1.00 -0.26 N HETATM 1132 CA GLU A 114 -16.447 -7.451 9.772 1.00 0.14 C HETATM 1133 C GLU A 114 -17.314 -8.486 10.410 1.00 0.21 C HETATM 1134 O GLU A 114 -17.423 -9.585 9.876 1.00 -0.39 O HETATM 1135 N GLU A 114 -17.822 -8.280 11.601 1.00 -0.26 N HETATM 1136 CA GLU A 114 -18.560 -9.356 12.281 1.00 0.13 C HETATM 1137 C GLU A 114 -20.049 -9.406 11.956 1.00 0.20 C HETATM 1138 O GLU A 114 -20.708 -8.373 11.993 1.00 -0.39 O HETATM 1139 N GLU A 114 -20.509 -10.575 11.632 1.00 -0.26 N HETATM 1140 CA GLU A 114 -21.951 -10.799 11.423 1.00 0.14 C HETATM 1141 C GLU A 114 -22.346 -12.127 11.992 1.00 0.21 C HETATM 1142 O GLU A 114 -22.577 -13.071 11.278 1.00 -0.39 O HETATM 1143 N GLU A 114 -22.342 -12.222 13.298 1.00 -0.27 N HETATM 1144 CA GLU A 114 -22.449 -13.519 13.957 1.00 0.12 C HETATM 1145 C GLU A 114 -23.690 -14.328 13.556 1.00 0.06 C HETATM 1146 O GLU A 114 -24.749 -13.608 13.492 1.00 -0.57 O HETATM 1147 OXT GLU A 114 -23.657 -15.601 13.269 1.00 -0.57 O HETATM 1148 CB GLU A 114 -22.451 -13.281 15.414 1.00 0.08 C HETATM 1149 OG GLU A 114 -21.268 -12.605 15.738 1.00 -0.39 O HETATM 1150 H GLU A 114 -20.522 -13.139 15.491 1.00 0.21 H HETATM 1151 H GLU A 114 -22.493 -14.241 15.950 1.00 0.06 H HETATM 1152 H GLU A 114 -23.321 -12.668 15.692 1.00 0.06 H HETATM 1153 H GLU A 114 -21.562 -14.113 13.692 1.00 0.07 H HETATM 1154 H GLU A 114 -22.264 -11.393 13.852 1.00 0.19 H HETATM 1155 CB GLU A 114 -22.326 -10.739 9.957 1.00 0.04 C HETATM 1156 CG GLU A 114 -23.825 -10.799 9.730 1.00 0.04 C HETATM 1157 OD1 GLU A 114 -24.596 -10.495 10.682 1.00 -0.57 O HETATM 1158 OD2 GLU A 114 -24.191 -11.005 8.596 1.00 -0.57 O HETATM 1159 H GLU A 114 -21.858 -11.589 9.440 1.00 0.05 H HETATM 1160 H GLU A 114 -21.944 -9.798 9.535 1.00 0.05 H HETATM 1161 H GLU A 114 -22.503 -10.009 11.953 1.00 0.08 H HETATM 1162 H GLU A 114 -19.873 -11.339 11.522 1.00 0.19 H HETATM 1163 CB GLU A 114 -18.349 -9.205 13.781 1.00 -0.00 C HETATM 1164 CG GLU A 114 -16.898 -9.345 14.202 1.00 -0.00 C HETATM 1165 SD GLU A 114 -16.151 -10.923 13.811 1.00 -0.16 S HETATM 1166 CE GLU A 114 -17.549 -11.986 14.345 1.00 -0.02 C HETATM 1167 H GLU A 114 -17.289 -13.043 14.184 1.00 0.03 H HETATM 1168 H GLU A 114 -18.445 -11.736 13.758 1.00 0.03 H HETATM 1169 H GLU A 114 -17.751 -11.817 15.413 1.00 0.03 H HETATM 1170 H GLU A 114 -16.842 -9.201 15.291 1.00 0.04 H HETATM 1171 H GLU A 114 -16.318 -8.558 13.698 1.00 0.04 H HETATM 1172 H GLU A 114 -18.938 -9.979 14.296 1.00 0.03 H HETATM 1173 H GLU A 114 -18.706 -8.210 14.085 1.00 0.03 H HETATM 1174 H GLU A 114 -18.124 -10.314 11.962 1.00 0.08 H HETATM 1175 H GLU A 114 -17.708 -7.392 12.047 1.00 0.19 H HETATM 1176 CB GLU A 114 -14.989 -7.822 9.901 1.00 0.01 C HETATM 1177 CG GLU A 114 -14.017 -6.945 9.134 1.00 -0.00 C HETATM 1178 ND1 GLU A 114 -13.932 -6.943 7.769 1.00 -0.33 N HETATM 1179 CE1 GLU A 114 -13.104 -6.023 7.353 1.00 0.09 C HETATM 1180 NE2 GLU A 114 -12.606 -5.442 8.407 1.00 -0.28 N HETATM 1181 CD2 GLU A 114 -13.134 -5.997 9.532 1.00 0.03 C HETATM 1182 H GLU A 114 -12.892 -5.729 10.560 1.00 0.07 H HETATM 1183 H GLU A 114 -11.916 -4.677 8.392 1.00 0.24 H HETATM 1184 H GLU A 114 -12.873 -5.785 6.316 1.00 0.12 H HETATM 1185 H GLU A 114 -14.870 -8.854 9.540 1.00 0.04 H HETATM 1186 H GLU A 114 -14.720 -7.772 10.967 1.00 0.04 H HETATM 1187 H GLU A 114 -16.701 -7.473 8.702 1.00 0.08 H HETATM 1188 H GLU A 114 -16.466 -5.811 11.152 1.00 0.19 H HETATM 1189 CB GLU A 114 -15.645 -2.997 9.391 1.00 0.04 C HETATM 1190 CG GLU A 114 -15.681 -1.503 9.543 1.00 0.06 C HETATM 1191 ND1 GLU A 114 -14.523 -0.763 9.706 1.00 -0.26 N HETATM 1192 CE1 GLU A 114 -14.865 0.504 9.850 1.00 0.09 C HETATM 1193 NE2 GLU A 114 -16.173 0.597 9.752 1.00 -0.34 N HETATM 1194 CD2 GLU A 114 -16.711 -0.636 9.604 1.00 -0.03 C HETATM 1195 H GLU A 114 -17.771 -0.880 9.546 1.00 0.03 H HETATM 1196 H GLU A 114 -14.179 1.333 10.021 1.00 0.11 H HETATM 1197 H GLU A 114 -13.563 -1.135 9.714 1.00 0.24 H HETATM 1198 H GLU A 114 -15.439 -3.232 8.336 1.00 0.05 H HETATM 1199 H GLU A 114 -14.832 -3.389 10.020 1.00 0.05 H HETATM 1200 H GLU A 114 -17.760 -3.173 9.290 1.00 0.08 H HETATM 1201 H GLU A 114 -16.314 -3.509 11.811 1.00 0.19 H HETATM 1202 CB GLU A 114 -18.437 -1.698 13.450 1.00 0.00 C HETATM 1203 CG GLU A 114 -19.544 -0.954 12.733 1.00 0.04 C HETATM 1204 CD GLU A 114 -19.513 0.543 12.934 1.00 0.17 C HETATM 1205 OE1 GLU A 114 -19.505 1.308 11.966 1.00 -0.40 O HETATM 1206 NE2 GLU A 114 -19.340 0.940 14.149 1.00 -0.30 N HETATM 1207 H GLU A 114 -19.309 1.918 14.356 1.00 0.18 H HETATM 1208 H GLU A 114 -19.237 0.270 14.884 1.00 0.18 H HETATM 1209 H GLU A 114 -20.509 -1.332 13.102 1.00 0.05 H HETATM 1210 H GLU A 114 -19.457 -1.160 11.656 1.00 0.05 H HETATM 1211 H GLU A 114 -17.471 -1.311 13.093 1.00 0.03 H HETATM 1212 H GLU A 114 -18.532 -1.506 14.529 1.00 0.03 H HETATM 1213 H GLU A 114 -19.428 -3.616 13.575 1.00 0.08 H HETATM 1214 H GLU A 114 -16.773 -3.249 14.521 1.00 0.19 H HETATM 1215 CB GLU A 114 -16.422 -5.583 16.357 1.00 -0.00 C HETATM 1216 CG GLU A 114 -15.406 -6.142 17.342 1.00 0.00 C HETATM 1217 CD GLU A 114 -15.757 -5.893 18.807 1.00 0.04 C HETATM 1218 OE1 GLU A 114 -14.976 -5.246 19.539 1.00 -0.57 O HETATM 1219 OE2 GLU A 114 -16.838 -6.301 19.241 1.00 -0.57 O HETATM 1220 H GLU A 114 -14.432 -5.675 17.136 1.00 0.04 H HETATM 1221 H GLU A 114 -15.333 -7.228 17.184 1.00 0.04 H HETATM 1222 H GLU A 114 -17.366 -6.130 16.500 1.00 0.03 H HETATM 1223 H GLU A 114 -16.574 -4.521 16.597 1.00 0.03 H HETATM 1224 H GLU A 114 -15.847 -6.728 14.610 1.00 0.08 H HETATM 1225 H GLU A 114 -14.444 -4.325 15.319 1.00 0.19 H HETATM 1226 CB GLU A 114 -11.806 -4.868 13.813 1.00 0.02 C HETATM 1227 CG GLU A 114 -11.716 -6.321 13.350 1.00 -0.04 C HETATM 1228 CD1 GLU A 114 -10.854 -6.646 12.298 1.00 -0.06 C HETATM 1229 CE1 GLU A 114 -10.748 -7.936 11.886 1.00 -0.07 C HETATM 1230 CZ GLU A 114 -11.568 -8.892 12.451 1.00 -0.07 C HETATM 1231 CE2 GLU A 114 -12.451 -8.601 13.485 1.00 -0.07 C HETATM 1232 CD2 GLU A 114 -12.457 -7.276 13.919 1.00 -0.06 C HETATM 1233 H GLU A 114 -13.092 -7.009 14.756 1.00 0.06 H HETATM 1234 H GLU A 114 -13.093 -9.355 13.925 1.00 0.06 H HETATM 1235 H GLU A 114 -11.522 -9.908 12.075 1.00 0.06 H HETATM 1236 H GLU A 114 -10.029 -8.211 11.123 1.00 0.06 H HETATM 1237 H GLU A 114 -10.272 -5.871 11.813 1.00 0.06 H HETATM 1238 H GLU A 114 -11.909 -4.853 14.908 1.00 0.05 H HETATM 1239 H GLU A 114 -10.880 -4.349 13.525 1.00 0.05 H HETATM 1240 H GLU A 114 -12.838 -4.015 12.107 1.00 0.08 H HETATM 1241 H GLU A 114 -12.455 -2.442 14.438 1.00 0.19 H HETATM 1242 CB GLU A 114 -13.080 0.317 13.289 1.00 0.01 C HETATM 1243 CG GLU A 114 -13.463 1.742 13.284 1.00 -0.00 C HETATM 1244 ND1 GLU A 114 -12.577 2.747 13.503 1.00 -0.33 N HETATM 1245 CE1 GLU A 114 -13.198 3.906 13.429 1.00 0.09 C HETATM 1246 NE2 GLU A 114 -14.460 3.677 13.151 1.00 -0.28 N HETATM 1247 CD2 GLU A 114 -14.666 2.323 13.094 1.00 0.03 C HETATM 1248 H GLU A 114 -15.615 1.815 12.928 1.00 0.07 H HETATM 1249 H GLU A 114 -15.180 4.398 13.000 1.00 0.24 H HETATM 1250 H GLU A 114 -12.743 4.885 13.573 1.00 0.12 H HETATM 1251 H GLU A 114 -12.963 -0.016 12.247 1.00 0.04 H HETATM 1252 H GLU A 114 -12.120 0.216 13.816 1.00 0.04 H HETATM 1253 H GLU A 114 -15.100 -0.144 13.812 1.00 0.08 H HETATM 1254 H GLU A 114 -13.102 -0.253 15.787 1.00 0.19 H HETATM 1255 CB GLU A 114 -14.872 -0.238 18.339 1.00 -0.02 C HETATM 1256 H GLU A 114 -15.949 -0.076 18.183 1.00 0.03 H HETATM 1257 H GLU A 114 -14.312 0.632 17.966 1.00 0.03 H HETATM 1258 H GLU A 114 -14.672 -0.369 19.413 1.00 0.03 H HETATM 1259 H GLU A 114 -14.989 -2.326 18.007 1.00 0.08 H HETATM 1260 H GLU A 114 -12.405 -0.998 18.246 1.00 0.19 H HETATM 1261 CB GLU A 114 -10.562 -3.269 19.087 1.00 -0.02 C HETATM 1262 H GLU A 114 -11.088 -4.204 19.329 1.00 0.03 H HETATM 1263 H GLU A 114 -10.902 -2.471 19.763 1.00 0.03 H HETATM 1264 H GLU A 114 -9.479 -3.416 19.209 1.00 0.03 H HETATM 1265 H GLU A 114 -10.462 -3.668 16.998 1.00 0.08 H HETATM 1266 H GLU A 114 -9.703 -1.103 18.006 1.00 0.19 H HETATM 1267 CB GLU A 114 -7.997 -0.015 15.635 1.00 -0.02 C HETATM 1268 H GLU A 114 -7.818 -0.709 14.801 1.00 0.03 H HETATM 1269 H GLU A 114 -7.552 -0.424 16.554 1.00 0.03 H HETATM 1270 H GLU A 114 -7.538 0.958 15.407 1.00 0.03 H HETATM 1271 H GLU A 114 -9.903 0.602 14.914 1.00 0.08 H HETATM 1272 H GLU A 114 -8.993 1.422 17.499 1.00 0.19 H HETATM 1273 CB GLU A 114 -10.943 1.383 19.699 1.00 0.09 C HETATM 1274 OG1 GLU A 114 -11.922 0.352 19.630 1.00 -0.39 O HETATM 1275 H GLU A 114 -11.826 -0.225 20.379 1.00 0.21 H HETATM 1276 CG2 GLU A 114 -11.059 2.111 21.002 1.00 -0.03 C HETATM 1277 H GLU A 114 -10.907 1.405 21.831 1.00 0.03 H HETATM 1278 H GLU A 114 -12.059 2.561 21.083 1.00 0.03 H HETATM 1279 H GLU A 114 -10.296 2.902 21.049 1.00 0.03 H HETATM 1280 H GLU A 114 -9.940 0.935 19.647 1.00 0.06 H HETATM 1281 H GLU A 114 -10.347 3.052 18.476 1.00 0.08 H HETATM 1282 H GLU A 114 -13.129 2.774 19.131 1.00 0.19 H HETATM 1283 CB GLU A 114 -14.952 3.375 16.755 1.00 0.02 C HETATM 1284 CG GLU A 114 -16.445 3.668 16.665 1.00 0.01 C HETATM 1285 CD GLU A 114 -17.266 2.565 16.037 1.00 0.04 C HETATM 1286 OE1 GLU A 114 -16.713 1.646 15.303 1.00 -0.57 O HETATM 1287 OE2 GLU A 114 -18.490 2.516 16.354 1.00 -0.57 O HETATM 1288 H GLU A 114 -16.580 4.580 16.065 1.00 0.04 H HETATM 1289 H GLU A 114 -16.823 3.840 17.684 1.00 0.04 H HETATM 1290 H GLU A 114 -14.813 2.429 17.298 1.00 0.04 H HETATM 1291 H GLU A 114 -14.553 3.274 15.735 1.00 0.04 H HETATM 1292 H GLU A 114 -14.554 4.596 18.501 1.00 0.11 H HETATM 1293 H GLU A 114 -15.318 6.051 16.745 1.00 0.20 H HETATM 1294 H GLU A 114 -14.027 5.688 15.791 1.00 0.20 H HETATM 1295 H GLU A 114 -13.803 6.505 17.202 1.00 0.20 H CONECT 1 2 11 12 13 CONECT 11 1 CONECT 12 1 CONECT 13 1 CONECT 33 32 598 CONECT 187 186 707 CONECT 349 348 850 CONECT 414 413 482 CONECT 482 414 481 CONECT 598 33 597 CONECT 707 187 706 CONECT 850 349 849 CONECT 1091 1092 1293 1294 1295 CONECT 1092 1091 1093 1283 1292 CONECT 1093 1092 1094 1095 CONECT 1094 1093 CONECT 1095 1093 1096 1282 CONECT 1096 1095 1097 1273 1281 CONECT 1097 1096 1098 1099 CONECT 1098 1097 CONECT 1099 1097 1100 1272 CONECT 1100 1099 1101 1267 1271 CONECT 1101 1100 1102 1103 CONECT 1102 1101 CONECT 1103 1101 1104 1266 CONECT 1104 1103 1105 1261 1265 CONECT 1105 1104 1106 1107 CONECT 1106 1105 CONECT 1107 1105 1108 1260 CONECT 1108 1107 1109 1255 1259 CONECT 1109 1108 1110 1111 CONECT 1110 1109 CONECT 1111 1109 1112 1254 CONECT 1112 1111 1113 1242 1253 CONECT 1113 1112 1114 1115 CONECT 1114 1113 CONECT 1115 1113 1116 1241 CONECT 1116 1115 1117 1226 1240 CONECT 1117 1116 1118 1119 CONECT 1118 1117 CONECT 1119 1117 1120 1225 CONECT 1120 1119 1121 1215 1224 CONECT 1121 1120 1122 1123 CONECT 1122 1121 CONECT 1123 1121 1124 1214 CONECT 1124 1123 1125 1202 1213 CONECT 1125 1124 1126 1127 CONECT 1126 1125 CONECT 1127 1125 1128 1201 CONECT 1128 1127 1129 1189 1200 CONECT 1129 1128 1130 1131 CONECT 1130 1129 CONECT 1131 1129 1132 1188 CONECT 1132 1131 1133 1176 1187 CONECT 1133 1132 1134 1135 CONECT 1134 1133 CONECT 1135 1133 1136 1175 CONECT 1136 1135 1137 1163 1174 CONECT 1137 1136 1138 1139 CONECT 1138 1137 CONECT 1139 1137 1140 1162 CONECT 1140 1139 1141 1155 1161 CONECT 1141 1140 1142 1143 CONECT 1142 1141 CONECT 1143 1141 1144 1154 CONECT 1144 1143 1145 1148 1153 CONECT 1145 1144 1146 1147 CONECT 1146 1145 CONECT 1147 1145 CONECT 1148 1144 1149 1151 1152 CONECT 1149 1148 1150 CONECT 1150 1149 CONECT 1151 1148 CONECT 1152 1148 CONECT 1153 1144 CONECT 1154 1143 CONECT 1155 1140 1156 1159 1160 CONECT 1156 1155 1157 1158 CONECT 1157 1156 CONECT 1158 1156 CONECT 1159 1155 CONECT 1160 1155 CONECT 1161 1140 CONECT 1162 1139 CONECT 1163 1136 1164 1172 1173 CONECT 1164 1163 1165 1170 1171 CONECT 1165 1164 1166 CONECT 1166 1165 1167 1168 1169 CONECT 1167 1166 CONECT 1168 1166 CONECT 1169 1166 CONECT 1170 1164 CONECT 1171 1164 CONECT 1172 1163 CONECT 1173 1163 CONECT 1174 1136 CONECT 1175 1135 CONECT 1176 1132 1177 1185 1186 CONECT 1177 1176 1178 1181 CONECT 1178 1177 1179 CONECT 1179 1178 1180 1184 CONECT 1180 1179 1181 1183 CONECT 1181 1177 1180 1182 CONECT 1182 1181 CONECT 1183 1180 CONECT 1184 1179 CONECT 1185 1176 CONECT 1186 1176 CONECT 1187 1132 CONECT 1188 1131 CONECT 1189 1128 1190 1198 1199 CONECT 1190 1189 1191 1194 CONECT 1191 1190 1192 1197 CONECT 1192 1191 1193 1196 CONECT 1193 1192 1194 CONECT 1194 1190 1193 1195 CONECT 1195 1194 CONECT 1196 1192 CONECT 1197 1191 CONECT 1198 1189 CONECT 1199 1189 CONECT 1200 1128 CONECT 1201 1127 CONECT 1202 1124 1203 1211 1212 CONECT 1203 1202 1204 1209 1210 CONECT 1204 1203 1205 1206 CONECT 1205 1204 CONECT 1206 1204 1207 1208 CONECT 1207 1206 CONECT 1208 1206 CONECT 1209 1203 CONECT 1210 1203 CONECT 1211 1202 CONECT 1212 1202 CONECT 1213 1124 CONECT 1214 1123 CONECT 1215 1120 1216 1222 1223 CONECT 1216 1215 1217 1220 1221 CONECT 1217 1216 1218 1219 CONECT 1218 1217 CONECT 1219 1217 CONECT 1220 1216 CONECT 1221 1216 CONECT 1222 1215 CONECT 1223 1215 CONECT 1224 1120 CONECT 1225 1119 CONECT 1226 1116 1227 1238 1239 CONECT 1227 1226 1228 1232 CONECT 1228 1227 1229 1237 CONECT 1229 1228 1230 1236 CONECT 1230 1229 1231 1235 CONECT 1231 1230 1232 1234 CONECT 1232 1227 1231 1233 CONECT 1233 1232 CONECT 1234 1231 CONECT 1235 1230 CONECT 1236 1229 CONECT 1237 1228 CONECT 1238 1226 CONECT 1239 1226 CONECT 1240 1116 CONECT 1241 1115 CONECT 1242 1112 1243 1251 1252 CONECT 1243 1242 1244 1247 CONECT 1244 1243 1245 CONECT 1245 1244 1246 1250 CONECT 1246 1245 1247 1249 CONECT 1247 1243 1246 1248 CONECT 1248 1247 CONECT 1249 1246 CONECT 1250 1245 CONECT 1251 1242 CONECT 1252 1242 CONECT 1253 1112 CONECT 1254 1111 CONECT 1255 1108 1256 1257 1258 CONECT 1256 1255 CONECT 1257 1255 CONECT 1258 1255 CONECT 1259 1108 CONECT 1260 1107 CONECT 1261 1104 1262 1263 1264 CONECT 1262 1261 CONECT 1263 1261 CONECT 1264 1261 CONECT 1265 1104 CONECT 1266 1103 CONECT 1267 1100 1268 1269 1270 CONECT 1268 1267 CONECT 1269 1267 CONECT 1270 1267 CONECT 1271 1100 CONECT 1272 1099 CONECT 1273 1096 1274 1276 1280 CONECT 1274 1273 1275 CONECT 1275 1274 CONECT 1276 1273 1277 1278 1279 CONECT 1277 1276 CONECT 1278 1276 CONECT 1279 1276 CONECT 1280 1273 CONECT 1281 1096 CONECT 1282 1095 CONECT 1283 1092 1284 1290 1291 CONECT 1284 1283 1285 1288 1289 CONECT 1285 1284 1286 1287 CONECT 1286 1285 CONECT 1287 1285 CONECT 1288 1284 CONECT 1289 1284 CONECT 1290 1283 CONECT 1291 1283 CONECT 1292 1092 CONECT 1293 1091 CONECT 1294 1091 CONECT 1295 1091 MASTER 0 0 0 0 0 0 0 0 1294 1 217 8 END
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3qlc
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4ft2
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4hfz
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4iut
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5izu
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5j19
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5jlz
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5ksu
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5ksv
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15-mer
5kzp
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5lax
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PDBbind
15-mer
5mlo
RCSB PDB
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15-mer
5o45
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5svz
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15-mer
5t1i
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15-mer
5twg
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5u66
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15-mer
5ul6
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5uwj
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5v4b
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5vb9
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5vzy
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5wir
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5ypo
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5zuj
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15-mer
6b5m
RCSB PDB
PDBbind
15-mer
6b5o
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PDBbind
15-mer
6b5r
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PDBbind
15-mer
6b5t
RCSB PDB
PDBbind
15-mer
6biz
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PDBbind
15-mer
6f0y
RCSB PDB
PDBbind
15-mer
6rmm
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6rml
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PDBbind
15-mer
6q9t
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PDBbind
15-mer
6hol
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PDBbind
15-mer
6e5x
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PDBbind
15-mer
6bnt
RCSB PDB
PDBbind
15-mer
5zk9
RCSB PDB
PDBbind
15-mer
5zjz
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5vtb
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6a5e
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Entry Information
PDB ID
4o36
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Ribonuclease pancreatic, S-peptide
Ligand Name
15-mer
EC.Number
E.C.3.1.27.5
Resolution
1.22(Å)
Affinity (Kd/Ki/IC50)
Kd=436nM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) ChemCatChem. Vol. 6: pp. 736-740
Ligand Properties
Formula
C
6
7
H
9
6
N
2
1
O
2
4
S
Molecular Weight
1611.670
Exact Mass
1610.670
No. of atoms
209
No. of bonds
212
Polar Surface Area
750.03
LOGP Value
-4.28 (
Computed with XLOGP3
)
-3.44 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 20
No. of Hydrogen Bond Acceptors: 27
No. of Rotatable Bonds: 62
No. of Nitrogen and Oxygen Atoms: 45
No. of Rings: 4
Canonical SMILES
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCC(=O)O)[NH3+])C)C)C)Cc1nc[nH]c1)Cc1ccccc1)CCC(=O)O)CCC(=O)N)Cc1[nH]cnc1)Cc1nc[nH]c1
InChI String
InChI=1S/C67H95N21O24S/c1-31(76-55(99)32(2)78-66(110)53(34(4)90)88-57(101)39(68)11-15-50(92)93)54(98)77-33(3)56(100)82-44(20-36-24-70-28-73-36)63(107)83-43(19-35-9-7-6-8-10-35)61(105)80-41(13-16-51(94)95)58(102)79-40(12-14-49(69)91)59(103)84-46(22-38-26-72-30-75-38)64(108)85-45(21-37-25-71-29-74-37)62(106)81-42(17-18-113-5)60(104)86-47(23-52(96)97)65(109)87-48(27-89)67(111)112/h6-10,24-26,28-34,39-48,53,89-90H,11-23,27,68H2,1-5H3,(H2,69,91)(H,70,73)(H,71,74)(H,72,75)(H,76,99)(H,77,98)(H,78,110)(H,79,102)(H,80,105)(H,81,106)(H,82,100)(H,83,107)(H,84,103)(H,85,108)(H,86,104)(H,87,109)(H,88,101)(H,92,93)(H,94,95)(H,96,97)(H,111,112)/p+1/t31-,32-,33-,34+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,53-/m0/s1
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UniProtKB AC
UniProt accession number (AC):
P61823
Entrez Gene ID
NCBI Entrez Gene ID:
282340
ASD
Information of known allosteric effects of PDB entries
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