Browse entries in the PDBbind-CN Database
HEADER 5N1X_COMPLEX COMPND 5N1X_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 B 121 SER GLN ILE GLN PHE THR ARG HIS ALA SER ASP VAL LEU SEQRES 2 B 121 LEU ASN LEU ASN ARG LEU ARG SER ARG ASP ILE LEU THR SEQRES 3 B 121 ASP VAL VAL ILE VAL VAL SER ARG GLU GLN PHE ARG ALA SEQRES 4 B 121 HIS LYS THR VAL LEU MET ALA CYS SER GLY LEU PHE TYR SEQRES 5 B 121 SER ILE PHE THR ASP GLN LEU LYS ARG ASN LEU SER VAL SEQRES 6 B 121 ILE ASN LEU ASP PRO GLU ILE ASN PRO GLU GLY PHE ASN SEQRES 7 B 121 ILE LEU LEU ASP PHE MET TYR THR SER ARG LEU ASN LEU SEQRES 8 B 121 ARG GLU GLY ASN ILE MET ALA VAL MET ALA THR ALA MET SEQRES 9 B 121 TYR LEU GLN MET GLU HIS VAL VAL ASP THR ALA ARG LYS SEQRES 10 B 121 PHE ILE LYS ALA HET UNN A 158 31 ATOM 1 N SER B 7 -37.476 10.675 1.031 1.00 53.06 N ATOM 2 CA SER B 7 -37.182 10.800 -0.400 1.00 51.89 C ATOM 3 C SER B 7 -35.671 11.092 -0.665 1.00 50.58 C ATOM 4 O SER B 7 -34.834 10.786 0.195 1.00 49.15 O ATOM 5 CB SER B 7 -38.100 11.839 -1.049 1.00 56.82 C ATOM 6 OG SER B 7 -38.203 11.643 -2.452 1.00 67.26 O ATOM 7 HG SER B 7 -38.802 12.330 -2.837 1.00 0.00 H ATOM 8 HN3 SER B 7 -37.227 11.562 1.514 1.00 0.00 H ATOM 9 HN2 SER B 7 -36.919 9.893 1.431 1.00 0.00 H ATOM 10 HN1 SER B 7 -38.490 10.482 1.160 1.00 0.00 H ATOM 11 N GLN B 8 -35.323 11.632 -1.853 1.00 43.93 N ATOM 12 CA GLN B 8 -33.932 11.917 -2.214 1.00 41.10 C ATOM 13 C GLN B 8 -33.573 13.398 -2.068 1.00 39.44 C ATOM 14 O GLN B 8 -34.260 14.266 -2.624 1.00 40.15 O ATOM 15 CB GLN B 8 -33.592 11.394 -3.621 1.00 42.97 C ATOM 16 CG GLN B 8 -33.206 9.914 -3.639 1.00 60.71 C ATOM 17 CD GLN B 8 -31.983 9.639 -4.482 1.00 78.57 C ATOM 18 OE1 GLN B 8 -30.935 9.215 -3.981 1.00 66.13 O ATOM 19 NE2 GLN B 8 -32.092 9.846 -5.792 1.00 75.74 N ATOM 20 HE22 GLN B 8 -32.984 10.203 -6.190 1.00 0.00 H ATOM 21 HE21 GLN B 8 -31.285 9.651 -6.418 1.00 0.00 H ATOM 22 H GLN B 8 -36.072 11.854 -2.539 1.00 0.00 H ATOM 23 N ILE B 9 -32.498 13.692 -1.327 1.00 28.28 N ATOM 24 CA ILE B 9 -32.048 15.063 -1.114 1.00 26.39 C ATOM 25 C ILE B 9 -30.854 15.383 -1.993 1.00 27.97 C ATOM 26 O ILE B 9 -29.809 14.723 -1.886 1.00 26.86 O ATOM 27 CB ILE B 9 -31.752 15.358 0.386 1.00 29.41 C ATOM 28 CG1 ILE B 9 -32.952 14.985 1.271 1.00 31.83 C ATOM 29 CG2 ILE B 9 -31.300 16.822 0.586 1.00 28.04 C ATOM 30 CD1 ILE B 9 -32.570 14.349 2.521 1.00 39.85 C ATOM 31 H ILE B 9 -31.964 12.915 -0.887 1.00 0.00 H ATOM 32 N GLN B 10 -31.012 16.388 -2.871 1.00 25.55 N ATOM 33 CA GLN B 10 -29.943 16.809 -3.753 1.00 24.14 C ATOM 34 C GLN B 10 -29.157 17.947 -3.115 1.00 25.88 C ATOM 35 O GLN B 10 -29.742 18.928 -2.651 1.00 25.60 O ATOM 36 CB GLN B 10 -30.471 17.195 -5.149 1.00 25.74 C ATOM 37 CG GLN B 10 -29.378 17.104 -6.215 1.00 38.14 C ATOM 38 CD GLN B 10 -29.734 17.771 -7.520 1.00 59.84 C ATOM 39 OE1 GLN B 10 -30.894 17.848 -7.928 1.00 51.59 O ATOM 40 NE2 GLN B 10 -28.722 18.236 -8.228 1.00 63.08 N ATOM 41 HE22 GLN B 10 -27.752 18.159 -7.861 1.00 0.00 H ATOM 42 HE21 GLN B 10 -28.895 18.680 -9.153 1.00 0.00 H ATOM 43 H GLN B 10 -31.928 16.878 -2.919 1.00 0.00 H ATOM 44 N PHE B 11 -27.826 17.800 -3.094 1.00 22.95 N ATOM 45 CA PHE B 11 -26.874 18.778 -2.554 1.00 21.67 C ATOM 46 C PHE B 11 -26.327 19.485 -3.796 1.00 27.36 C ATOM 47 O PHE B 11 -25.437 18.954 -4.457 1.00 27.66 O ATOM 48 CB PHE B 11 -25.761 18.028 -1.786 1.00 22.01 C ATOM 49 CG PHE B 11 -26.172 17.464 -0.444 1.00 22.43 C ATOM 50 CD1 PHE B 11 -27.195 16.520 -0.344 1.00 24.37 C ATOM 51 CD2 PHE B 11 -25.518 17.850 0.715 1.00 24.94 C ATOM 52 CE1 PHE B 11 -27.587 16.008 0.893 1.00 25.84 C ATOM 53 CE2 PHE B 11 -25.904 17.329 1.960 1.00 27.22 C ATOM 54 CZ PHE B 11 -26.932 16.405 2.037 1.00 26.04 C ATOM 55 H PHE B 11 -27.436 16.922 -3.492 1.00 0.00 H ATOM 56 N THR B 12 -26.888 20.664 -4.145 1.00 24.31 N ATOM 57 CA THR B 12 -26.531 21.313 -5.420 1.00 25.04 C ATOM 58 C THR B 12 -25.100 21.894 -5.499 1.00 29.47 C ATOM 59 O THR B 12 -24.692 22.236 -6.610 1.00 31.50 O ATOM 60 CB THR B 12 -27.582 22.347 -5.849 1.00 35.75 C ATOM 61 OG1 THR B 12 -27.811 23.246 -4.780 1.00 34.67 O ATOM 62 CG2 THR B 12 -28.901 21.687 -6.271 1.00 40.24 C ATOM 63 HG1 THR B 12 -28.488 23.915 -5.052 1.00 0.00 H ATOM 64 H THR B 12 -27.576 21.117 -3.510 1.00 0.00 H ATOM 65 N ARG B 13 -24.330 21.955 -4.394 1.00 27.14 N ATOM 66 CA ARG B 13 -22.931 22.422 -4.442 1.00 26.83 C ATOM 67 C ARG B 13 -21.956 21.217 -4.463 1.00 26.81 C ATOM 68 O ARG B 13 -20.745 21.422 -4.611 1.00 25.77 O ATOM 69 CB ARG B 13 -22.600 23.281 -3.210 1.00 31.93 C ATOM 70 CG ARG B 13 -21.511 24.330 -3.470 1.00 55.58 C ATOM 71 CD ARG B 13 -20.736 24.744 -2.225 1.00 72.92 C ATOM 72 NE ARG B 13 -21.602 25.285 -1.174 1.00 88.16 N ATOM 73 CZ ARG B 13 -21.791 24.710 0.011 1.00105.43 C ATOM 74 NH1 ARG B 13 -22.601 25.265 0.902 1.00 93.68 N ATOM 75 NH2 ARG B 13 -21.163 23.580 0.316 1.00 93.10 N ATOM 76 HE ARG B 13 -22.102 26.177 -1.367 1.00 0.00 H ATOM 77 HH12 ARG B 13 -22.745 24.812 1.827 1.00 0.00 H ATOM 78 HH11 ARG B 13 -23.092 26.154 0.676 1.00 0.00 H ATOM 79 HH22 ARG B 13 -21.314 23.135 1.244 1.00 0.00 H ATOM 80 HH21 ARG B 13 -20.520 23.140 -0.373 1.00 0.00 H ATOM 81 H ARG B 13 -24.734 21.664 -3.481 1.00 0.00 H ATOM 82 N HIS B 14 -22.472 19.988 -4.260 1.00 21.16 N ATOM 83 CA HIS B 14 -21.620 18.787 -4.168 1.00 20.48 C ATOM 84 C HIS B 14 -20.733 18.572 -5.395 1.00 23.63 C ATOM 85 O HIS B 14 -19.537 18.381 -5.229 1.00 22.23 O ATOM 86 CB HIS B 14 -22.456 17.522 -3.859 1.00 20.38 C ATOM 87 CG HIS B 14 -21.649 16.260 -3.811 1.00 21.94 C ATOM 88 ND1 HIS B 14 -20.795 16.001 -2.756 1.00 23.04 N ATOM 89 CD2 HIS B 14 -21.595 15.232 -4.691 1.00 21.52 C ATOM 90 CE1 HIS B 14 -20.222 14.834 -3.038 1.00 21.82 C ATOM 91 NE2 HIS B 14 -20.654 14.342 -4.207 1.00 21.16 N ATOM 92 H HIS B 14 -23.502 19.883 -4.165 1.00 0.00 H ATOM 93 N ALA B 15 -21.299 18.572 -6.618 1.00 21.29 N ATOM 94 CA ALA B 15 -20.459 18.319 -7.794 1.00 22.48 C ATOM 95 C ALA B 15 -19.327 19.358 -7.975 1.00 23.70 C ATOM 96 O ALA B 15 -18.196 18.985 -8.300 1.00 22.18 O ATOM 97 CB ALA B 15 -21.314 18.212 -9.044 1.00 23.88 C ATOM 98 H ALA B 15 -22.318 18.749 -6.727 1.00 0.00 H ATOM 99 N SER B 16 -19.637 20.647 -7.743 1.00 22.66 N ATOM 100 CA SER B 16 -18.638 21.721 -7.818 1.00 23.43 C ATOM 101 C SER B 16 -17.526 21.511 -6.772 1.00 25.50 C ATOM 102 O SER B 16 -16.356 21.719 -7.086 1.00 23.59 O ATOM 103 CB SER B 16 -19.292 23.096 -7.682 1.00 28.41 C ATOM 104 OG SER B 16 -19.860 23.268 -6.401 1.00 41.06 O ATOM 105 HG SER B 16 -20.550 22.574 -6.251 1.00 0.00 H ATOM 106 H SER B 16 -20.619 20.891 -7.502 1.00 0.00 H ATOM 107 N ASP B 17 -17.886 21.076 -5.553 1.00 21.25 N ATOM 108 CA ASP B 17 -16.908 20.807 -4.500 1.00 21.84 C ATOM 109 C ASP B 17 -16.024 19.603 -4.874 1.00 22.95 C ATOM 110 O ASP B 17 -14.807 19.626 -4.632 1.00 23.27 O ATOM 111 CB ASP B 17 -17.603 20.549 -3.150 1.00 23.97 C ATOM 112 CG ASP B 17 -18.169 21.780 -2.468 1.00 37.13 C ATOM 113 OD1 ASP B 17 -17.779 22.919 -2.852 1.00 37.65 O ATOM 114 OD2 ASP B 17 -18.970 21.613 -1.522 1.00 38.16 O ATOM 115 H ASP B 17 -18.895 20.925 -5.351 1.00 0.00 H ATOM 116 N VAL B 18 -16.628 18.553 -5.473 1.00 19.45 N ATOM 117 CA VAL B 18 -15.879 17.366 -5.939 1.00 18.46 C ATOM 118 C VAL B 18 -14.847 17.813 -6.982 1.00 21.76 C ATOM 119 O VAL B 18 -13.658 17.495 -6.829 1.00 21.88 O ATOM 120 CB VAL B 18 -16.801 16.230 -6.491 1.00 21.96 C ATOM 121 CG1 VAL B 18 -15.992 15.114 -7.201 1.00 22.15 C ATOM 122 CG2 VAL B 18 -17.648 15.641 -5.363 1.00 22.17 C ATOM 123 H VAL B 18 -17.658 18.581 -5.612 1.00 0.00 H ATOM 124 N LEU B 19 -15.288 18.591 -7.986 1.00 19.82 N ATOM 125 CA LEU B 19 -14.415 19.071 -9.062 1.00 20.91 C ATOM 126 C LEU B 19 -13.275 19.937 -8.527 1.00 24.31 C ATOM 127 O LEU B 19 -12.137 19.746 -8.951 1.00 22.82 O ATOM 128 CB LEU B 19 -15.226 19.813 -10.140 1.00 20.65 C ATOM 129 CG LEU B 19 -14.487 20.057 -11.459 1.00 25.20 C ATOM 130 CD1 LEU B 19 -14.220 18.738 -12.190 1.00 24.42 C ATOM 131 CD2 LEU B 19 -15.290 21.025 -12.343 1.00 23.95 C ATOM 132 H LEU B 19 -16.291 18.864 -8.000 1.00 0.00 H ATOM 133 N LEU B 20 -13.573 20.821 -7.553 1.00 22.62 N ATOM 134 CA LEU B 20 -12.570 21.675 -6.906 1.00 22.41 C ATOM 135 C LEU B 20 -11.492 20.790 -6.251 1.00 22.32 C ATOM 136 O LEU B 20 -10.312 21.090 -6.379 1.00 22.23 O ATOM 137 CB LEU B 20 -13.223 22.573 -5.850 1.00 23.78 C ATOM 138 CG LEU B 20 -12.313 23.422 -4.959 1.00 30.52 C ATOM 139 CD1 LEU B 20 -11.515 24.441 -5.787 1.00 31.86 C ATOM 140 CD2 LEU B 20 -13.130 24.137 -3.902 1.00 35.77 C ATOM 141 H LEU B 20 -14.563 20.902 -7.245 1.00 0.00 H ATOM 142 N ASN B 21 -11.901 19.714 -5.567 1.00 19.06 N ATOM 143 CA ASN B 21 -10.965 18.782 -4.921 1.00 19.10 C ATOM 144 C ASN B 21 -10.173 17.963 -5.944 1.00 22.50 C ATOM 145 O ASN B 21 -8.972 17.751 -5.759 1.00 21.82 O ATOM 146 CB ASN B 21 -11.685 17.933 -3.896 1.00 21.96 C ATOM 147 CG ASN B 21 -12.016 18.708 -2.626 1.00 31.83 C ATOM 148 OD1 ASN B 21 -11.449 19.762 -2.332 1.00 26.29 O ATOM 149 ND2 ASN B 21 -12.937 18.188 -1.840 1.00 27.01 N ATOM 150 HD22 ASN B 21 -13.404 17.298 -2.105 1.00 0.00 H ATOM 151 HD21 ASN B 21 -13.196 18.668 -0.955 1.00 0.00 H ATOM 152 H ASN B 21 -12.922 19.530 -5.490 1.00 0.00 H ATOM 153 N LEU B 22 -10.804 17.575 -7.059 1.00 20.48 N ATOM 154 CA LEU B 22 -10.086 16.873 -8.135 1.00 20.02 C ATOM 155 C LEU B 22 -8.997 17.795 -8.708 1.00 22.96 C ATOM 156 O LEU B 22 -7.885 17.342 -8.973 1.00 22.25 O ATOM 157 CB LEU B 22 -11.068 16.410 -9.231 1.00 20.48 C ATOM 158 CG LEU B 22 -12.082 15.313 -8.825 1.00 24.76 C ATOM 159 CD1 LEU B 22 -13.026 15.022 -9.980 1.00 24.91 C ATOM 160 CD2 LEU B 22 -11.378 14.018 -8.361 1.00 27.66 C ATOM 161 H LEU B 22 -11.819 17.773 -7.167 1.00 0.00 H ATOM 162 N ASN B 23 -9.292 19.112 -8.826 1.00 21.58 N ATOM 163 CA ASN B 23 -8.309 20.084 -9.301 1.00 20.14 C ATOM 164 C ASN B 23 -7.159 20.255 -8.304 1.00 25.58 C ATOM 165 O ASN B 23 -5.997 20.361 -8.719 1.00 26.19 O ATOM 166 CB ASN B 23 -8.967 21.425 -9.639 1.00 22.31 C ATOM 167 CG ASN B 23 -8.046 22.288 -10.466 1.00 33.77 C ATOM 168 OD1 ASN B 23 -7.247 21.795 -11.279 1.00 29.99 O ATOM 169 ND2 ASN B 23 -8.122 23.591 -10.260 1.00 30.60 N ATOM 170 HD22 ASN B 23 -8.803 23.970 -9.571 1.00 0.00 H ATOM 171 HD21 ASN B 23 -7.501 24.238 -10.787 1.00 0.00 H ATOM 172 H ASN B 23 -10.245 19.441 -8.571 1.00 0.00 H ATOM 173 N ARG B 24 -7.467 20.203 -6.989 1.00 21.66 N ATOM 174 CA ARG B 24 -6.442 20.276 -5.941 1.00 22.91 C ATOM 175 C ARG B 24 -5.525 19.059 -6.021 1.00 27.10 C ATOM 176 O ARG B 24 -4.314 19.206 -5.844 1.00 27.44 O ATOM 177 CB ARG B 24 -7.076 20.391 -4.560 1.00 22.94 C ATOM 178 CG ARG B 24 -7.717 21.752 -4.341 1.00 23.23 C ATOM 179 CD ARG B 24 -8.373 21.841 -2.986 1.00 28.73 C ATOM 180 NE ARG B 24 -8.913 23.181 -2.750 1.00 38.43 N ATOM 181 CZ ARG B 24 -9.953 23.445 -1.969 1.00 50.17 C ATOM 182 NH1 ARG B 24 -10.600 22.459 -1.355 1.00 29.52 N ATOM 183 NH2 ARG B 24 -10.365 24.695 -1.804 1.00 42.97 N ATOM 184 HE ARG B 24 -8.450 23.981 -3.227 1.00 0.00 H ATOM 185 HH12 ARG B 24 -11.414 22.672 -0.744 1.00 0.00 H ATOM 186 HH11 ARG B 24 -10.292 21.474 -1.485 1.00 0.00 H ATOM 187 HH22 ARG B 24 -11.180 24.897 -1.191 1.00 0.00 H ATOM 188 HH21 ARG B 24 -9.873 25.473 -2.288 1.00 0.00 H ATOM 189 H ARG B 24 -8.464 20.108 -6.710 1.00 0.00 H ATOM 190 N LEU B 25 -6.094 17.862 -6.338 1.00 23.38 N ATOM 191 CA LEU B 25 -5.303 16.631 -6.498 1.00 22.96 C ATOM 192 C LEU B 25 -4.387 16.783 -7.697 1.00 28.81 C ATOM 193 O LEU B 25 -3.214 16.405 -7.619 1.00 27.63 O ATOM 194 CB LEU B 25 -6.197 15.380 -6.665 1.00 22.86 C ATOM 195 CG LEU B 25 -7.029 14.934 -5.454 1.00 28.33 C ATOM 196 CD1 LEU B 25 -7.842 13.683 -5.796 1.00 29.32 C ATOM 197 CD2 LEU B 25 -6.168 14.727 -4.197 1.00 32.69 C ATOM 198 H LEU B 25 -7.124 17.817 -6.472 1.00 0.00 H ATOM 199 N ARG B 26 -4.890 17.389 -8.784 1.00 25.79 N ATOM 200 CA ARG B 26 -4.084 17.622 -9.979 1.00 25.49 C ATOM 201 C ARG B 26 -2.890 18.551 -9.694 1.00 30.99 C ATOM 202 O ARG B 26 -1.757 18.204 -10.056 1.00 31.04 O ATOM 203 CB ARG B 26 -4.947 18.141 -11.147 1.00 22.64 C ATOM 204 CG ARG B 26 -4.151 18.339 -12.420 1.00 30.94 C ATOM 205 CD ARG B 26 -4.999 18.848 -13.561 1.00 38.48 C ATOM 206 NE ARG B 26 -5.561 20.177 -13.336 1.00 32.85 N ATOM 207 CZ ARG B 26 -5.325 21.239 -14.100 1.00 41.36 C ATOM 208 NH1 ARG B 26 -4.463 21.165 -15.110 1.00 32.06 N ATOM 209 NH2 ARG B 26 -5.937 22.386 -13.852 1.00 28.53 N ATOM 210 HE ARG B 26 -6.192 20.302 -12.519 1.00 0.00 H ATOM 211 HH12 ARG B 26 -4.284 22.000 -15.703 1.00 0.00 H ATOM 212 HH11 ARG B 26 -3.968 20.272 -15.307 1.00 0.00 H ATOM 213 HH22 ARG B 26 -5.750 23.215 -14.451 1.00 0.00 H ATOM 214 HH21 ARG B 26 -6.604 22.458 -13.058 1.00 0.00 H ATOM 215 H ARG B 26 -5.882 17.701 -8.775 1.00 0.00 H ATOM 216 N SER B 27 -3.130 19.689 -8.995 1.00 28.56 N ATOM 217 CA SER B 27 -2.080 20.674 -8.684 1.00 29.61 C ATOM 218 C SER B 27 -0.958 20.113 -7.803 1.00 33.23 C ATOM 219 O SER B 27 0.172 20.594 -7.869 1.00 34.00 O ATOM 220 CB SER B 27 -2.672 21.940 -8.065 1.00 34.12 C ATOM 221 OG SER B 27 -2.982 21.738 -6.700 1.00 47.14 O ATOM 222 HG SER B 27 -3.642 21.005 -6.618 1.00 0.00 H ATOM 223 H SER B 27 -4.098 19.874 -8.664 1.00 0.00 H ATOM 224 N ARG B 28 -1.285 19.107 -6.976 1.00 27.87 N ATOM 225 CA ARG B 28 -0.349 18.433 -6.076 1.00 28.39 C ATOM 226 C ARG B 28 0.168 17.118 -6.670 1.00 31.41 C ATOM 227 O ARG B 28 0.917 16.388 -6.011 1.00 31.27 O ATOM 228 CB ARG B 28 -1.007 18.200 -4.722 1.00 28.47 C ATOM 229 CG ARG B 28 -1.272 19.513 -3.975 1.00 32.67 C ATOM 230 CD ARG B 28 -2.118 19.292 -2.756 1.00 35.72 C ATOM 231 NE ARG B 28 -1.480 18.387 -1.803 1.00 28.78 N ATOM 232 CZ ARG B 28 -2.135 17.831 -0.791 1.00 38.60 C ATOM 233 NH1 ARG B 28 -3.436 18.051 -0.634 1.00 34.36 N ATOM 234 NH2 ARG B 28 -1.504 17.020 0.050 1.00 34.82 N ATOM 235 HE ARG B 28 -0.470 18.169 -1.922 1.00 0.00 H ATOM 236 HH12 ARG B 28 -3.945 17.613 0.160 1.00 0.00 H ATOM 237 HH11 ARG B 28 -3.945 18.661 -1.305 1.00 0.00 H ATOM 238 HH22 ARG B 28 -2.021 16.587 0.841 1.00 0.00 H ATOM 239 HH21 ARG B 28 -0.492 16.818 -0.083 1.00 0.00 H ATOM 240 H ARG B 28 -2.274 18.784 -6.975 1.00 0.00 H ATOM 241 N ASP B 29 -0.242 16.815 -7.922 1.00 28.10 N ATOM 242 CA ASP B 29 0.151 15.605 -8.653 1.00 28.80 C ATOM 243 C ASP B 29 -0.207 14.296 -7.902 1.00 32.01 C ATOM 244 O ASP B 29 0.546 13.309 -7.937 1.00 33.61 O ATOM 245 CB ASP B 29 1.652 15.671 -9.028 1.00 31.61 C ATOM 246 CG ASP B 29 2.019 14.842 -10.239 1.00 38.66 C ATOM 247 OD1 ASP B 29 1.248 14.854 -11.220 1.00 37.25 O ATOM 248 OD2 ASP B 29 3.086 14.200 -10.213 1.00 40.20 O ATOM 249 H ASP B 29 -0.879 17.485 -8.399 1.00 0.00 H ATOM 250 N ILE B 30 -1.367 14.294 -7.232 1.00 25.03 N ATOM 251 CA ILE B 30 -1.839 13.135 -6.494 1.00 24.40 C ATOM 252 C ILE B 30 -2.744 12.268 -7.363 1.00 27.63 C ATOM 253 O ILE B 30 -3.779 12.739 -7.867 1.00 26.97 O ATOM 254 CB ILE B 30 -2.486 13.515 -5.134 1.00 27.80 C ATOM 255 CG1 ILE B 30 -1.463 14.178 -4.181 1.00 30.02 C ATOM 256 CG2 ILE B 30 -3.176 12.304 -4.482 1.00 28.09 C ATOM 257 CD1 ILE B 30 -2.113 15.012 -3.031 1.00 36.09 C ATOM 258 H ILE B 30 -1.951 15.154 -7.240 1.00 0.00 H ATOM 259 N LEU B 31 -2.355 10.979 -7.507 1.00 25.33 N ATOM 260 CA LEU B 31 -3.109 9.962 -8.251 1.00 25.47 C ATOM 261 C LEU B 31 -3.308 10.281 -9.747 1.00 26.32 C ATOM 262 O LEU B 31 -4.106 9.617 -10.409 1.00 23.68 O ATOM 263 CB LEU B 31 -4.443 9.621 -7.575 1.00 25.79 C ATOM 264 CG LEU B 31 -4.327 8.895 -6.223 1.00 33.15 C ATOM 265 CD1 LEU B 31 -5.616 9.005 -5.468 1.00 35.35 C ATOM 266 CD2 LEU B 31 -3.898 7.439 -6.394 1.00 36.09 C ATOM 267 H LEU B 31 -1.462 10.690 -7.060 1.00 0.00 H ATOM 268 N THR B 32 -2.550 11.256 -10.284 1.00 24.27 N ATOM 269 CA THR B 32 -2.572 11.557 -11.738 1.00 22.06 C ATOM 270 C THR B 32 -2.042 10.256 -12.409 1.00 25.13 C ATOM 271 O THR B 32 -1.145 9.593 -11.855 1.00 26.36 O ATOM 272 CB THR B 32 -1.729 12.795 -12.043 1.00 28.90 C ATOM 273 OG1 THR B 32 -0.451 12.675 -11.400 1.00 29.71 O ATOM 274 CG2 THR B 32 -2.421 14.132 -11.622 1.00 26.16 C ATOM 275 HG1 THR B 32 0.094 13.478 -11.599 1.00 0.00 H ATOM 276 H THR B 32 -1.931 11.815 -9.662 1.00 0.00 H ATOM 277 N ASP B 33 -2.678 9.805 -13.495 1.00 22.03 N ATOM 278 CA ASP B 33 -2.334 8.518 -14.105 1.00 23.83 C ATOM 279 C ASP B 33 -2.076 8.598 -15.583 1.00 24.93 C ATOM 280 O ASP B 33 -1.929 7.565 -16.218 1.00 24.90 O ATOM 281 CB ASP B 33 -3.427 7.462 -13.797 1.00 26.60 C ATOM 282 CG ASP B 33 -4.804 7.798 -14.314 1.00 33.62 C ATOM 283 OD1 ASP B 33 -4.991 8.934 -14.806 1.00 29.04 O ATOM 284 OD2 ASP B 33 -5.698 6.922 -14.237 1.00 38.19 O ATOM 285 H ASP B 33 -3.434 10.381 -13.917 1.00 0.00 H ATOM 286 N VAL B 34 -2.018 9.810 -16.142 1.00 20.57 N ATOM 287 CA VAL B 34 -1.716 9.953 -17.565 1.00 20.56 C ATOM 288 C VAL B 34 -0.981 11.264 -17.826 1.00 24.13 C ATOM 289 O VAL B 34 -1.198 12.277 -17.142 1.00 22.68 O ATOM 290 CB VAL B 34 -2.980 9.754 -18.453 1.00 23.66 C ATOM 291 CG1 VAL B 34 -3.948 10.926 -18.315 1.00 22.54 C ATOM 292 CG2 VAL B 34 -2.639 9.492 -19.912 1.00 24.04 C ATOM 293 H VAL B 34 -2.189 10.656 -15.562 1.00 0.00 H ATOM 294 N VAL B 35 -0.088 11.226 -18.808 1.00 21.06 N ATOM 295 CA VAL B 35 0.596 12.394 -19.300 1.00 21.81 C ATOM 296 C VAL B 35 0.090 12.509 -20.742 1.00 23.98 C ATOM 297 O VAL B 35 0.176 11.553 -21.504 1.00 23.05 O ATOM 298 CB VAL B 35 2.154 12.329 -19.248 1.00 27.51 C ATOM 299 CG1 VAL B 35 2.804 13.527 -19.921 1.00 27.87 C ATOM 300 CG2 VAL B 35 2.683 12.172 -17.823 1.00 28.25 C ATOM 301 H VAL B 35 0.128 10.307 -19.244 1.00 0.00 H ATOM 302 N ILE B 36 -0.491 13.677 -21.084 1.00 20.38 N ATOM 303 CA ILE B 36 -0.933 13.940 -22.435 1.00 19.86 C ATOM 304 C ILE B 36 0.187 14.732 -23.092 1.00 22.60 C ATOM 305 O ILE B 36 0.590 15.782 -22.578 1.00 23.08 O ATOM 306 CB ILE B 36 -2.283 14.732 -22.421 1.00 21.56 C ATOM 307 CG1 ILE B 36 -3.360 14.028 -21.556 1.00 23.42 C ATOM 308 CG2 ILE B 36 -2.796 14.957 -23.855 1.00 22.80 C ATOM 309 CD1 ILE B 36 -3.736 12.538 -21.939 1.00 33.60 C ATOM 310 H ILE B 36 -0.625 14.408 -20.356 1.00 0.00 H ATOM 311 N VAL B 37 0.686 14.228 -24.221 1.00 21.08 N ATOM 312 CA VAL B 37 1.776 14.847 -24.979 1.00 21.29 C ATOM 313 C VAL B 37 1.166 15.572 -26.165 1.00 23.80 C ATOM 314 O VAL B 37 0.477 14.964 -27.000 1.00 22.78 O ATOM 315 CB VAL B 37 2.868 13.835 -25.390 1.00 25.51 C ATOM 316 CG1 VAL B 37 4.033 14.547 -26.078 1.00 26.19 C ATOM 317 CG2 VAL B 37 3.360 13.077 -24.166 1.00 25.50 C ATOM 318 H VAL B 37 0.277 13.344 -24.585 1.00 0.00 H ATOM 319 N VAL B 38 1.379 16.889 -26.193 1.00 22.34 N ATOM 320 CA VAL B 38 0.800 17.781 -27.204 1.00 24.20 C ATOM 321 C VAL B 38 1.978 18.513 -27.834 1.00 29.63 C ATOM 322 O VAL B 38 2.630 19.348 -27.194 1.00 27.37 O ATOM 323 CB VAL B 38 -0.231 18.753 -26.570 1.00 27.35 C ATOM 324 CG1 VAL B 38 -0.954 19.544 -27.645 1.00 27.72 C ATOM 325 CG2 VAL B 38 -1.242 18.018 -25.700 1.00 27.49 C ATOM 326 H VAL B 38 1.988 17.305 -25.459 1.00 0.00 H ATOM 327 N SER B 39 2.255 18.124 -29.089 1.00 31.89 N ATOM 328 CA SER B 39 3.362 18.519 -29.945 1.00 34.90 C ATOM 329 C SER B 39 4.560 17.831 -29.283 1.00 43.60 C ATOM 330 O SER B 39 4.805 16.650 -29.575 1.00 47.93 O ATOM 331 CB SER B 39 3.484 20.041 -30.050 1.00 40.42 C ATOM 332 OG SER B 39 4.079 20.436 -31.276 1.00 51.78 O ATOM 333 HG SER B 39 4.141 21.424 -31.308 1.00 0.00 H ATOM 334 H SER B 39 1.585 17.447 -29.506 1.00 0.00 H ATOM 335 N ARG B 40 5.188 18.488 -28.302 1.00 36.38 N ATOM 336 CA ARG B 40 6.297 17.952 -27.511 1.00 35.97 C ATOM 337 C ARG B 40 6.161 18.373 -26.038 1.00 38.63 C ATOM 338 O ARG B 40 7.026 18.053 -25.227 1.00 40.46 O ATOM 339 CB ARG B 40 7.644 18.399 -28.102 1.00 38.04 C ATOM 340 CG ARG B 40 8.055 17.583 -29.322 1.00 52.79 C ATOM 341 CD ARG B 40 8.918 18.378 -30.281 1.00 68.66 C ATOM 342 NE ARG B 40 9.221 17.609 -31.489 1.00 81.84 N ATOM 343 CZ ARG B 40 8.488 17.627 -32.599 1.00 98.13 C ATOM 344 NH1 ARG B 40 7.399 18.384 -32.673 1.00 82.18 N ATOM 345 NH2 ARG B 40 8.839 16.889 -33.644 1.00 90.13 N ATOM 346 HE ARG B 40 10.069 17.006 -31.479 1.00 0.00 H ATOM 347 HH12 ARG B 40 6.830 18.393 -33.544 1.00 0.00 H ATOM 348 HH11 ARG B 40 7.115 18.967 -31.860 1.00 0.00 H ATOM 349 HH22 ARG B 40 8.263 16.906 -34.510 1.00 0.00 H ATOM 350 HH21 ARG B 40 9.690 16.293 -33.598 1.00 0.00 H ATOM 351 H ARG B 40 4.864 19.452 -28.085 1.00 0.00 H ATOM 352 N GLU B 41 5.041 19.059 -25.698 1.00 30.33 N ATOM 353 CA GLU B 41 4.702 19.561 -24.355 1.00 28.81 C ATOM 354 C GLU B 41 3.886 18.551 -23.571 1.00 29.93 C ATOM 355 O GLU B 41 3.057 17.857 -24.147 1.00 30.07 O ATOM 356 CB GLU B 41 3.980 20.905 -24.457 1.00 30.26 C ATOM 357 CG GLU B 41 4.961 22.024 -24.765 1.00 44.14 C ATOM 358 CD GLU B 41 4.317 23.374 -24.977 1.00 50.66 C ATOM 359 OE1 GLU B 41 3.473 23.755 -24.138 1.00 44.89 O ATOM 360 OE2 GLU B 41 4.617 24.029 -26.004 1.00 40.62 O ATOM 361 H GLU B 41 4.357 19.249 -26.458 1.00 0.00 H ATOM 362 N GLN B 42 4.120 18.464 -22.267 1.00 25.01 N ATOM 363 CA GLN B 42 3.489 17.469 -21.401 1.00 23.78 C ATOM 364 C GLN B 42 2.509 18.057 -20.409 1.00 28.73 C ATOM 365 O GLN B 42 2.802 19.080 -19.775 1.00 29.71 O ATOM 366 CB GLN B 42 4.567 16.671 -20.636 1.00 25.66 C ATOM 367 CG GLN B 42 5.435 15.782 -21.510 1.00 36.72 C ATOM 368 CD GLN B 42 6.518 15.070 -20.734 1.00 57.19 C ATOM 369 OE1 GLN B 42 6.335 14.633 -19.595 1.00 53.14 O ATOM 370 NE2 GLN B 42 7.668 14.907 -21.354 1.00 52.30 N ATOM 371 HE22 GLN B 42 7.799 15.284 -22.314 1.00 0.00 H ATOM 372 HE21 GLN B 42 8.445 14.401 -20.883 1.00 0.00 H ATOM 373 H GLN B 42 4.786 19.138 -21.839 1.00 0.00 H ATOM 374 N PHE B 43 1.370 17.361 -20.228 1.00 22.76 N ATOM 375 CA PHE B 43 0.318 17.729 -19.282 1.00 22.58 C ATOM 376 C PHE B 43 -0.132 16.522 -18.481 1.00 27.49 C ATOM 377 O PHE B 43 -0.585 15.536 -19.055 1.00 28.31 O ATOM 378 CB PHE B 43 -0.900 18.303 -20.026 1.00 23.55 C ATOM 379 CG PHE B 43 -0.593 19.496 -20.880 1.00 24.81 C ATOM 380 CD1 PHE B 43 -0.119 19.335 -22.180 1.00 28.69 C ATOM 381 CD2 PHE B 43 -0.809 20.780 -20.401 1.00 27.94 C ATOM 382 CE1 PHE B 43 0.202 20.438 -22.962 1.00 31.29 C ATOM 383 CE2 PHE B 43 -0.510 21.886 -21.185 1.00 32.44 C ATOM 384 CZ PHE B 43 -0.006 21.710 -22.463 1.00 31.30 C ATOM 385 H PHE B 43 1.230 16.504 -20.800 1.00 0.00 H ATOM 386 N ARG B 44 -0.135 16.641 -17.159 1.00 23.28 N ATOM 387 CA ARG B 44 -0.561 15.532 -16.326 1.00 23.37 C ATOM 388 C ARG B 44 -2.034 15.657 -15.980 1.00 24.53 C ATOM 389 O ARG B 44 -2.519 16.761 -15.733 1.00 23.15 O ATOM 390 CB ARG B 44 0.305 15.449 -15.046 1.00 27.17 C ATOM 391 CG ARG B 44 0.193 14.090 -14.353 1.00 48.19 C ATOM 392 CD ARG B 44 1.406 13.174 -14.428 1.00 55.51 C ATOM 393 NE ARG B 44 1.010 11.764 -14.566 1.00 52.27 N ATOM 394 CZ ARG B 44 1.859 10.756 -14.765 1.00 64.79 C ATOM 395 NH1 ARG B 44 3.167 10.980 -14.824 1.00 64.07 N ATOM 396 NH2 ARG B 44 1.404 9.517 -14.920 1.00 29.68 N ATOM 397 HE ARG B 44 -0.003 11.538 -14.504 1.00 0.00 H ATOM 398 HH12 ARG B 44 3.824 10.189 -14.980 1.00 0.00 H ATOM 399 HH11 ARG B 44 3.534 11.947 -14.715 1.00 0.00 H ATOM 400 HH22 ARG B 44 2.071 8.734 -15.075 1.00 0.00 H ATOM 401 HH21 ARG B 44 0.381 9.331 -14.886 1.00 0.00 H ATOM 402 H ARG B 44 0.169 17.533 -16.719 1.00 0.00 H ATOM 403 N ALA B 45 -2.737 14.530 -15.906 1.00 21.29 N ATOM 404 CA ALA B 45 -4.179 14.537 -15.593 1.00 21.22 C ATOM 405 C ALA B 45 -4.646 13.203 -15.022 1.00 23.91 C ATOM 406 O ALA B 45 -3.835 12.267 -14.886 1.00 22.76 O ATOM 407 CB ALA B 45 -4.984 14.868 -16.868 1.00 21.86 C ATOM 408 H ALA B 45 -2.259 13.622 -16.073 1.00 0.00 H ATOM 409 N HIS B 46 -5.947 13.120 -14.696 1.00 20.78 N ATOM 410 CA HIS B 46 -6.612 11.900 -14.263 1.00 21.44 C ATOM 411 C HIS B 46 -7.419 11.415 -15.487 1.00 24.26 C ATOM 412 O HIS B 46 -8.229 12.176 -16.028 1.00 21.56 O ATOM 413 CB HIS B 46 -7.555 12.173 -13.085 1.00 21.60 C ATOM 414 CG HIS B 46 -6.851 12.703 -11.875 1.00 23.89 C ATOM 415 ND1 HIS B 46 -6.833 14.050 -11.594 1.00 24.74 N ATOM 416 CD2 HIS B 46 -6.122 12.047 -10.933 1.00 25.02 C ATOM 417 CE1 HIS B 46 -6.125 14.183 -10.472 1.00 24.72 C ATOM 418 NE2 HIS B 46 -5.652 13.008 -10.053 1.00 25.20 N ATOM 419 H HIS B 46 -6.518 13.987 -14.757 1.00 0.00 H ATOM 420 N LYS B 47 -7.192 10.161 -15.926 1.00 22.43 N ATOM 421 CA LYS B 47 -7.938 9.581 -17.065 1.00 21.30 C ATOM 422 C LYS B 47 -9.453 9.683 -16.868 1.00 22.66 C ATOM 423 O LYS B 47 -10.165 9.965 -17.824 1.00 22.03 O ATOM 424 CB LYS B 47 -7.588 8.108 -17.280 1.00 24.78 C ATOM 425 CG LYS B 47 -6.211 7.892 -17.869 1.00 29.50 C ATOM 426 CD LYS B 47 -5.904 6.413 -17.903 1.00 30.77 C ATOM 427 CE LYS B 47 -4.445 6.180 -18.240 1.00 33.32 C ATOM 428 NZ LYS B 47 -4.069 4.759 -18.021 1.00 43.72 N ATOM 429 HZ1 LYS B 47 -4.226 4.510 -17.023 1.00 0.00 H ATOM 430 HZ2 LYS B 47 -4.654 4.149 -18.628 1.00 0.00 H ATOM 431 HZ3 LYS B 47 -3.065 4.627 -18.259 1.00 0.00 H ATOM 432 H LYS B 47 -6.470 9.583 -15.450 1.00 0.00 H ATOM 433 N THR B 48 -9.939 9.449 -15.631 1.00 21.18 N ATOM 434 CA THR B 48 -11.378 9.537 -15.338 1.00 20.27 C ATOM 435 C THR B 48 -11.970 10.902 -15.666 1.00 23.47 C ATOM 436 O THR B 48 -13.035 10.949 -16.276 1.00 22.48 O ATOM 437 CB THR B 48 -11.661 9.168 -13.864 1.00 24.03 C ATOM 438 OG1 THR B 48 -10.887 10.046 -13.020 1.00 22.01 O ATOM 439 CG2 THR B 48 -11.382 7.680 -13.593 1.00 22.53 C ATOM 440 HG1 THR B 48 -11.057 9.823 -12.070 1.00 0.00 H ATOM 441 H THR B 48 -9.280 9.200 -14.866 1.00 0.00 H ATOM 442 N VAL B 49 -11.260 11.998 -15.317 1.00 19.23 N ATOM 443 CA VAL B 49 -11.714 13.374 -15.564 1.00 19.39 C ATOM 444 C VAL B 49 -11.689 13.596 -17.080 1.00 22.33 C ATOM 445 O VAL B 49 -12.659 14.101 -17.633 1.00 21.55 O ATOM 446 CB VAL B 49 -10.900 14.438 -14.775 1.00 23.41 C ATOM 447 CG1 VAL B 49 -11.354 15.866 -15.131 1.00 23.65 C ATOM 448 CG2 VAL B 49 -11.018 14.214 -13.266 1.00 23.32 C ATOM 449 H VAL B 49 -10.342 11.860 -14.848 1.00 0.00 H ATOM 450 N LEU B 50 -10.607 13.175 -17.754 1.00 18.58 N ATOM 451 CA LEU B 50 -10.526 13.341 -19.205 1.00 17.65 C ATOM 452 C LEU B 50 -11.682 12.659 -19.938 1.00 21.86 C ATOM 453 O LEU B 50 -12.307 13.287 -20.806 1.00 20.72 O ATOM 454 CB LEU B 50 -9.179 12.833 -19.737 1.00 17.74 C ATOM 455 CG LEU B 50 -7.900 13.502 -19.237 1.00 22.11 C ATOM 456 CD1 LEU B 50 -6.710 12.862 -19.906 1.00 21.03 C ATOM 457 CD2 LEU B 50 -7.877 14.981 -19.536 1.00 23.64 C ATOM 458 H LEU B 50 -9.821 12.728 -17.241 1.00 0.00 H ATOM 459 N MET B 51 -11.995 11.403 -19.564 1.00 18.78 N ATOM 460 CA MET B 51 -13.111 10.629 -20.154 1.00 19.72 C ATOM 461 C MET B 51 -14.446 11.297 -19.873 1.00 24.05 C ATOM 462 O MET B 51 -15.306 11.336 -20.753 1.00 24.55 O ATOM 463 CB MET B 51 -13.150 9.210 -19.582 1.00 22.89 C ATOM 464 CG MET B 51 -12.000 8.367 -20.004 1.00 26.37 C ATOM 465 SD MET B 51 -12.148 6.714 -19.305 1.00 31.71 S ATOM 466 CE MET B 51 -13.361 5.985 -20.419 1.00 30.24 C ATOM 467 H MET B 51 -11.422 10.953 -18.821 1.00 0.00 H ATOM 468 N ALA B 52 -14.617 11.816 -18.651 1.00 21.17 N ATOM 469 CA ALA B 52 -15.862 12.476 -18.239 1.00 20.56 C ATOM 470 C ALA B 52 -16.149 13.789 -18.947 1.00 24.17 C ATOM 471 O ALA B 52 -17.305 14.197 -18.992 1.00 24.30 O ATOM 472 CB ALA B 52 -15.860 12.681 -16.728 1.00 20.98 C ATOM 473 H ALA B 52 -13.837 11.749 -17.966 1.00 0.00 H ATOM 474 N CYS B 53 -15.102 14.455 -19.503 1.00 20.18 N ATOM 475 CA CYS B 53 -15.198 15.754 -20.165 1.00 20.58 C ATOM 476 C CYS B 53 -15.177 15.721 -21.684 1.00 25.03 C ATOM 477 O CYS B 53 -15.711 16.633 -22.310 1.00 25.29 O ATOM 478 CB CYS B 53 -14.092 16.676 -19.664 1.00 20.43 C ATOM 479 SG CYS B 53 -14.171 17.060 -17.903 1.00 24.48 S ATOM 480 H CYS B 53 -14.165 14.007 -19.453 1.00 0.00 H ATOM 481 N SER B 54 -14.441 14.777 -22.264 1.00 20.81 N ATOM 482 CA SER B 54 -14.163 14.783 -23.693 1.00 21.59 C ATOM 483 C SER B 54 -14.594 13.486 -24.390 1.00 25.76 C ATOM 484 O SER B 54 -14.158 12.395 -23.995 1.00 25.92 O ATOM 485 CB SER B 54 -12.657 15.001 -23.877 1.00 23.40 C ATOM 486 OG SER B 54 -12.160 14.582 -25.141 1.00 25.32 O ATOM 487 HG SER B 54 -12.618 15.088 -25.858 1.00 0.00 H ATOM 488 H SER B 54 -14.052 14.011 -21.678 1.00 0.00 H ATOM 489 N GLY B 55 -15.346 13.630 -25.481 1.00 23.30 N ATOM 490 CA GLY B 55 -15.779 12.496 -26.287 1.00 24.11 C ATOM 491 C GLY B 55 -14.580 11.779 -26.888 1.00 27.08 C ATOM 492 O GLY B 55 -14.575 10.546 -26.992 1.00 27.12 O ATOM 493 H GLY B 55 -15.634 14.587 -25.768 1.00 0.00 H ATOM 494 N LEU B 56 -13.525 12.547 -27.228 1.00 23.50 N ATOM 495 CA LEU B 56 -12.292 11.957 -27.760 1.00 24.33 C ATOM 496 C LEU B 56 -11.573 11.089 -26.697 1.00 26.88 C ATOM 497 O LEU B 56 -11.217 9.940 -26.986 1.00 26.32 O ATOM 498 CB LEU B 56 -11.346 13.031 -28.294 1.00 24.85 C ATOM 499 CG LEU B 56 -10.041 12.464 -28.880 1.00 31.64 C ATOM 500 CD1 LEU B 56 -10.267 11.810 -30.251 1.00 33.60 C ATOM 501 CD2 LEU B 56 -8.967 13.501 -28.897 1.00 36.35 C ATOM 502 H LEU B 56 -13.587 13.579 -27.111 1.00 0.00 H ATOM 503 N PHE B 57 -11.379 11.617 -25.465 1.00 22.86 N ATOM 504 CA PHE B 57 -10.723 10.840 -24.415 1.00 20.93 C ATOM 505 C PHE B 57 -11.554 9.652 -23.985 1.00 26.67 C ATOM 506 O PHE B 57 -11.004 8.589 -23.684 1.00 27.52 O ATOM 507 CB PHE B 57 -10.324 11.705 -23.224 1.00 20.53 C ATOM 508 CG PHE B 57 -9.142 12.589 -23.546 1.00 20.95 C ATOM 509 CD1 PHE B 57 -7.916 12.033 -23.916 1.00 23.53 C ATOM 510 CD2 PHE B 57 -9.223 13.964 -23.385 1.00 22.12 C ATOM 511 CE1 PHE B 57 -6.812 12.840 -24.176 1.00 23.50 C ATOM 512 CE2 PHE B 57 -8.110 14.775 -23.627 1.00 24.16 C ATOM 513 CZ PHE B 57 -6.924 14.209 -24.047 1.00 23.07 C ATOM 514 H PHE B 57 -11.700 12.586 -25.264 1.00 0.00 H ATOM 515 N TYR B 58 -12.876 9.816 -24.010 1.00 23.24 N ATOM 516 CA TYR B 58 -13.781 8.710 -23.708 1.00 25.34 C ATOM 517 C TYR B 58 -13.506 7.552 -24.711 1.00 31.66 C ATOM 518 O TYR B 58 -13.299 6.416 -24.284 1.00 32.15 O ATOM 519 CB TYR B 58 -15.239 9.178 -23.781 1.00 27.85 C ATOM 520 CG TYR B 58 -16.208 8.033 -23.617 1.00 33.52 C ATOM 521 CD1 TYR B 58 -16.479 7.494 -22.359 1.00 35.66 C ATOM 522 CD2 TYR B 58 -16.800 7.436 -24.726 1.00 36.88 C ATOM 523 CE1 TYR B 58 -17.352 6.411 -22.212 1.00 37.17 C ATOM 524 CE2 TYR B 58 -17.668 6.360 -24.591 1.00 39.71 C ATOM 525 CZ TYR B 58 -17.940 5.850 -23.336 1.00 48.63 C ATOM 526 OH TYR B 58 -18.825 4.804 -23.267 1.00 57.05 O ATOM 527 HH TYR B 58 -18.936 4.529 -22.322 1.00 0.00 H ATOM 528 H TYR B 58 -13.271 10.748 -24.249 1.00 0.00 H ATOM 529 N SER B 59 -13.444 7.868 -26.022 1.00 29.76 N ATOM 530 CA SER B 59 -13.155 6.883 -27.080 1.00 31.95 C ATOM 531 C SER B 59 -11.787 6.207 -26.921 1.00 36.94 C ATOM 532 O SER B 59 -11.687 4.988 -27.071 1.00 38.17 O ATOM 533 CB SER B 59 -13.276 7.522 -28.458 1.00 37.83 C ATOM 534 OG SER B 59 -14.622 7.898 -28.704 1.00 50.26 O ATOM 535 HG SER B 59 -14.913 8.549 -28.017 1.00 0.00 H ATOM 536 H SER B 59 -13.608 8.857 -26.300 1.00 0.00 H ATOM 537 N ILE B 60 -10.743 6.997 -26.607 1.00 34.89 N ATOM 538 CA ILE B 60 -9.364 6.525 -26.403 1.00 35.74 C ATOM 539 C ILE B 60 -9.262 5.539 -25.245 1.00 40.28 C ATOM 540 O ILE B 60 -8.754 4.428 -25.424 1.00 41.98 O ATOM 541 CB ILE B 60 -8.368 7.718 -26.228 1.00 38.06 C ATOM 542 CG1 ILE B 60 -8.223 8.499 -27.554 1.00 37.81 C ATOM 543 CG2 ILE B 60 -6.992 7.256 -25.656 1.00 38.98 C ATOM 544 CD1 ILE B 60 -7.450 9.839 -27.467 1.00 38.24 C ATOM 545 H ILE B 60 -10.924 8.016 -26.501 1.00 0.00 H ATOM 546 N PHE B 61 -9.732 5.939 -24.065 1.00 35.18 N ATOM 547 CA PHE B 61 -9.600 5.120 -22.876 1.00 34.95 C ATOM 548 C PHE B 61 -10.658 4.001 -22.775 1.00 40.18 C ATOM 549 O PHE B 61 -10.544 3.172 -21.877 1.00 39.74 O ATOM 550 CB PHE B 61 -9.532 5.996 -21.616 1.00 35.25 C ATOM 551 CG PHE B 61 -8.364 6.952 -21.622 1.00 35.47 C ATOM 552 CD1 PHE B 61 -7.062 6.483 -21.718 1.00 38.75 C ATOM 553 CD2 PHE B 61 -8.563 8.317 -21.499 1.00 34.94 C ATOM 554 CE1 PHE B 61 -5.989 7.366 -21.732 1.00 38.93 C ATOM 555 CE2 PHE B 61 -7.482 9.195 -21.503 1.00 36.59 C ATOM 556 CZ PHE B 61 -6.205 8.714 -21.613 1.00 35.70 C ATOM 557 H PHE B 61 -10.206 6.862 -23.995 1.00 0.00 H ATOM 558 N THR B 62 -11.629 3.919 -23.730 1.00 38.99 N ATOM 559 CA THR B 62 -12.604 2.803 -23.767 1.00 41.80 C ATOM 560 C THR B 62 -11.856 1.593 -24.343 1.00 49.70 C ATOM 561 O THR B 62 -12.128 0.449 -23.968 1.00 50.84 O ATOM 562 CB THR B 62 -13.864 3.137 -24.617 1.00 48.77 C ATOM 563 OG1 THR B 62 -14.605 4.159 -23.973 1.00 50.79 O ATOM 564 CG2 THR B 62 -14.812 1.942 -24.777 1.00 50.69 C ATOM 565 HG1 THR B 62 -14.041 4.968 -23.883 1.00 0.00 H ATOM 566 H THR B 62 -11.687 4.663 -24.455 1.00 0.00 H ATOM 567 N ASP B 63 -10.911 1.870 -25.253 1.00 47.79 N ATOM 568 CA ASP B 63 -10.100 0.864 -25.930 1.00 50.66 C ATOM 569 C ASP B 63 -9.196 0.216 -24.889 1.00 58.00 C ATOM 570 O ASP B 63 -8.386 0.910 -24.267 1.00 56.12 O ATOM 571 CB ASP B 63 -9.266 1.518 -27.050 1.00 52.13 C ATOM 572 CG ASP B 63 -8.728 0.535 -28.077 1.00 68.67 C ATOM 573 OD1 ASP B 63 -9.535 0.000 -28.866 1.00 72.83 O ATOM 574 OD2 ASP B 63 -7.495 0.305 -28.099 1.00 72.30 O ATOM 575 H ASP B 63 -10.745 2.868 -25.492 1.00 0.00 H ATOM 576 N GLN B 64 -9.372 -1.100 -24.664 1.00 59.01 N ATOM 577 CA GLN B 64 -8.601 -1.885 -23.695 1.00 60.15 C ATOM 578 C GLN B 64 -7.089 -1.762 -23.897 1.00 64.39 C ATOM 579 O GLN B 64 -6.355 -1.733 -22.915 1.00 64.30 O ATOM 580 CB GLN B 64 -9.045 -3.362 -23.695 1.00 63.79 C ATOM 581 CG GLN B 64 -10.451 -3.596 -23.124 1.00 83.95 C ATOM 582 CD GLN B 64 -10.493 -3.711 -21.614 1.00108.88 C ATOM 583 OE1 GLN B 64 -10.067 -2.816 -20.872 1.00104.18 O ATOM 584 NE2 GLN B 64 -11.059 -4.802 -21.124 1.00104.90 N ATOM 585 HE22 GLN B 64 -11.409 -5.540 -21.768 1.00 0.00 H ATOM 586 HE21 GLN B 64 -11.154 -4.922 -20.095 1.00 0.00 H ATOM 587 H GLN B 64 -10.104 -1.593 -25.215 1.00 0.00 H ATOM 588 N LEU B 65 -6.634 -1.642 -25.160 1.00 60.97 N ATOM 589 CA LEU B 65 -5.220 -1.495 -25.516 1.00 60.25 C ATOM 590 C LEU B 65 -4.654 -0.146 -25.049 1.00 61.01 C ATOM 591 O LEU B 65 -3.515 -0.105 -24.594 1.00 61.52 O ATOM 592 CB LEU B 65 -5.040 -1.646 -27.034 1.00 61.12 C ATOM 593 CG LEU B 65 -3.703 -2.211 -27.514 1.00 67.04 C ATOM 594 CD1 LEU B 65 -3.778 -3.723 -27.685 1.00 68.98 C ATOM 595 CD2 LEU B 65 -3.288 -1.573 -28.831 1.00 69.98 C ATOM 596 H LEU B 65 -7.331 -1.655 -25.932 1.00 0.00 H ATOM 597 N LYS B 66 -5.452 0.944 -25.147 1.00 53.32 N ATOM 598 CA LYS B 66 -5.038 2.300 -24.767 1.00 49.49 C ATOM 599 C LYS B 66 -5.372 2.668 -23.324 1.00 49.55 C ATOM 600 O LYS B 66 -4.709 3.545 -22.769 1.00 45.31 O ATOM 601 CB LYS B 66 -5.627 3.345 -25.739 1.00 50.51 C ATOM 602 CG LYS B 66 -5.181 3.188 -27.185 1.00 54.68 C ATOM 603 CD LYS B 66 -5.997 4.068 -28.103 1.00 56.76 C ATOM 604 CE LYS B 66 -5.706 3.774 -29.556 1.00 65.74 C ATOM 605 NZ LYS B 66 -6.675 4.459 -30.449 1.00 73.05 N ATOM 606 HZ1 LYS B 66 -7.638 4.131 -30.231 1.00 0.00 H ATOM 607 HZ2 LYS B 66 -6.615 5.487 -30.300 1.00 0.00 H ATOM 608 HZ3 LYS B 66 -6.448 4.237 -31.439 1.00 0.00 H ATOM 609 H LYS B 66 -6.416 0.812 -25.514 1.00 0.00 H ATOM 610 N ARG B 67 -6.367 1.991 -22.705 1.00 46.96 N ATOM 611 CA ARG B 67 -6.799 2.287 -21.336 1.00 45.73 C ATOM 612 C ARG B 67 -5.654 2.200 -20.313 1.00 46.85 C ATOM 613 O ARG B 67 -5.627 2.987 -19.376 1.00 45.58 O ATOM 614 CB ARG B 67 -7.971 1.380 -20.899 1.00 46.65 C ATOM 615 CG ARG B 67 -8.704 1.873 -19.631 1.00 54.75 C ATOM 616 CD ARG B 67 -9.872 0.997 -19.210 1.00 54.52 C ATOM 617 NE ARG B 67 -10.845 0.787 -20.284 1.00 62.19 N ATOM 618 CZ ARG B 67 -11.781 -0.158 -20.278 1.00 82.09 C ATOM 619 NH1 ARG B 67 -11.887 -0.992 -19.251 1.00 73.85 N ATOM 620 NH2 ARG B 67 -12.616 -0.278 -21.301 1.00 72.52 N ATOM 621 HE ARG B 67 -10.801 1.420 -21.108 1.00 0.00 H ATOM 622 HH12 ARG B 67 -12.621 -1.729 -19.253 1.00 0.00 H ATOM 623 HH11 ARG B 67 -11.236 -0.909 -18.444 1.00 0.00 H ATOM 624 HH22 ARG B 67 -13.346 -1.018 -21.292 1.00 0.00 H ATOM 625 HH21 ARG B 67 -12.541 0.368 -22.112 1.00 0.00 H ATOM 626 H ARG B 67 -6.846 1.227 -23.223 1.00 0.00 H ATOM 627 N ASN B 68 -4.728 1.242 -20.496 1.00 42.62 N ATOM 628 CA ASN B 68 -3.637 0.937 -19.570 1.00 41.57 C ATOM 629 C ASN B 68 -2.281 1.617 -19.844 1.00 40.32 C ATOM 630 O ASN B 68 -1.265 1.200 -19.263 1.00 41.47 O ATOM 631 CB ASN B 68 -3.451 -0.583 -19.507 1.00 45.26 C ATOM 632 CG ASN B 68 -4.639 -1.310 -18.933 1.00 66.95 C ATOM 633 OD1 ASN B 68 -5.197 -0.930 -17.894 1.00 57.11 O ATOM 634 ND2 ASN B 68 -5.065 -2.355 -19.618 1.00 64.28 N ATOM 635 HD22 ASN B 68 -4.571 -2.644 -20.486 1.00 0.00 H ATOM 636 HD21 ASN B 68 -5.895 -2.889 -19.290 1.00 0.00 H ATOM 637 H ASN B 68 -4.792 0.673 -21.364 1.00 0.00 H ATOM 638 N LEU B 69 -2.211 2.554 -20.765 1.00 31.20 N ATOM 639 CA LEU B 69 -0.955 3.270 -20.984 1.00 29.11 C ATOM 640 C LEU B 69 -0.938 4.585 -20.206 1.00 31.23 C ATOM 641 O LEU B 69 -1.984 5.230 -20.084 1.00 30.24 O ATOM 642 CB LEU B 69 -0.667 3.498 -22.481 1.00 28.84 C ATOM 643 CG LEU B 69 -0.376 2.248 -23.328 1.00 34.45 C ATOM 644 CD1 LEU B 69 -0.075 2.625 -24.745 1.00 34.76 C ATOM 645 CD2 LEU B 69 0.809 1.424 -22.778 1.00 39.52 C ATOM 646 H LEU B 69 -3.048 2.785 -21.337 1.00 0.00 H ATOM 647 N SER B 70 0.235 4.988 -19.663 1.00 27.31 N ATOM 648 CA SER B 70 0.342 6.234 -18.878 1.00 26.76 C ATOM 649 C SER B 70 0.703 7.477 -19.710 1.00 28.63 C ATOM 650 O SER B 70 0.862 8.563 -19.143 1.00 26.55 O ATOM 651 CB SER B 70 1.337 6.067 -17.736 1.00 31.26 C ATOM 652 OG SER B 70 2.678 6.153 -18.195 1.00 30.88 O ATOM 653 HG SER B 70 2.826 7.038 -18.613 1.00 0.00 H ATOM 654 H SER B 70 1.084 4.404 -19.803 1.00 0.00 H ATOM 655 N VAL B 71 0.874 7.310 -21.029 1.00 25.11 N ATOM 656 CA VAL B 71 1.214 8.403 -21.950 1.00 25.60 C ATOM 657 C VAL B 71 0.292 8.309 -23.164 1.00 27.27 C ATOM 658 O VAL B 71 0.154 7.228 -23.733 1.00 28.26 O ATOM 659 CB VAL B 71 2.718 8.361 -22.369 1.00 31.31 C ATOM 660 CG1 VAL B 71 3.045 9.475 -23.365 1.00 31.93 C ATOM 661 CG2 VAL B 71 3.648 8.443 -21.151 1.00 31.56 C ATOM 662 H VAL B 71 0.760 6.354 -21.422 1.00 0.00 H ATOM 663 N ILE B 72 -0.338 9.438 -23.549 1.00 23.04 N ATOM 664 CA ILE B 72 -1.197 9.542 -24.735 1.00 23.84 C ATOM 665 C ILE B 72 -0.698 10.712 -25.571 1.00 26.63 C ATOM 666 O ILE B 72 -0.573 11.825 -25.066 1.00 25.04 O ATOM 667 CB ILE B 72 -2.717 9.700 -24.372 1.00 27.84 C ATOM 668 CG1 ILE B 72 -3.246 8.429 -23.649 1.00 30.10 C ATOM 669 CG2 ILE B 72 -3.601 10.055 -25.608 1.00 29.12 C ATOM 670 CD1 ILE B 72 -3.129 6.957 -24.385 1.00 46.06 C ATOM 671 H ILE B 72 -0.207 10.290 -22.968 1.00 0.00 H ATOM 672 N ASN B 73 -0.439 10.458 -26.846 1.00 23.80 N ATOM 673 CA ASN B 73 0.015 11.482 -27.774 1.00 23.52 C ATOM 674 C ASN B 73 -1.166 11.975 -28.558 1.00 27.70 C ATOM 675 O ASN B 73 -1.875 11.175 -29.170 1.00 28.66 O ATOM 676 CB ASN B 73 1.029 10.889 -28.740 1.00 22.64 C ATOM 677 CG ASN B 73 2.260 10.427 -28.053 1.00 36.88 C ATOM 678 OD1 ASN B 73 3.118 11.235 -27.733 1.00 29.40 O ATOM 679 ND2 ASN B 73 2.357 9.125 -27.816 1.00 29.71 N ATOM 680 HD22 ASN B 73 1.593 8.484 -28.112 1.00 0.00 H ATOM 681 HD21 ASN B 73 3.197 8.745 -27.334 1.00 0.00 H ATOM 682 H ASN B 73 -0.566 9.487 -27.197 1.00 0.00 H ATOM 683 N LEU B 74 -1.412 13.284 -28.521 1.00 22.65 N ATOM 684 CA LEU B 74 -2.496 13.832 -29.327 1.00 21.61 C ATOM 685 C LEU B 74 -1.982 14.061 -30.743 1.00 25.23 C ATOM 686 O LEU B 74 -0.768 14.006 -30.985 1.00 26.29 O ATOM 687 CB LEU B 74 -3.013 15.170 -28.746 1.00 21.34 C ATOM 688 CG LEU B 74 -3.642 15.139 -27.362 1.00 25.18 C ATOM 689 CD1 LEU B 74 -4.346 16.466 -27.097 1.00 24.13 C ATOM 690 CD2 LEU B 74 -4.645 13.958 -27.215 1.00 27.54 C ATOM 691 H LEU B 74 -0.836 13.909 -27.922 1.00 0.00 H ATOM 692 N ASP B 75 -2.896 14.343 -31.677 1.00 24.23 N ATOM 693 CA ASP B 75 -2.544 14.667 -33.074 1.00 25.03 C ATOM 694 C ASP B 75 -1.453 15.773 -33.032 1.00 30.31 C ATOM 695 O ASP B 75 -1.586 16.726 -32.247 1.00 26.80 O ATOM 696 CB ASP B 75 -3.795 15.188 -33.796 1.00 26.68 C ATOM 697 CG ASP B 75 -3.615 15.355 -35.295 1.00 32.56 C ATOM 698 OD1 ASP B 75 -2.786 16.202 -35.708 1.00 31.74 O ATOM 699 OD2 ASP B 75 -4.279 14.633 -36.045 1.00 37.24 O ATOM 700 H ASP B 75 -3.900 14.334 -31.407 1.00 0.00 H ATOM 701 N PRO B 76 -0.343 15.637 -33.803 1.00 31.43 N ATOM 702 CA PRO B 76 0.732 16.652 -33.730 1.00 32.03 C ATOM 703 C PRO B 76 0.328 18.083 -34.114 1.00 33.42 C ATOM 704 O PRO B 76 1.071 19.017 -33.811 1.00 34.04 O ATOM 705 CB PRO B 76 1.825 16.083 -34.646 1.00 35.32 C ATOM 706 CG PRO B 76 1.114 15.172 -35.575 1.00 39.64 C ATOM 707 CD PRO B 76 -0.010 14.571 -34.769 1.00 34.37 C ATOM 708 N GLU B 77 -0.851 18.268 -34.729 1.00 27.73 N ATOM 709 CA GLU B 77 -1.345 19.585 -35.124 1.00 27.50 C ATOM 710 C GLU B 77 -1.954 20.368 -33.968 1.00 30.67 C ATOM 711 O GLU B 77 -2.114 21.581 -34.072 1.00 30.41 O ATOM 712 CB GLU B 77 -2.378 19.461 -36.255 1.00 29.64 C ATOM 713 CG GLU B 77 -1.789 18.994 -37.574 1.00 43.68 C ATOM 714 CD GLU B 77 -0.675 19.879 -38.098 1.00 59.76 C ATOM 715 OE1 GLU B 77 -0.914 21.096 -38.284 1.00 46.74 O ATOM 716 OE2 GLU B 77 0.453 19.363 -38.266 1.00 54.54 O ATOM 717 H GLU B 77 -1.440 17.435 -34.934 1.00 0.00 H ATOM 718 N ILE B 78 -2.294 19.685 -32.864 1.00 25.87 N ATOM 719 CA ILE B 78 -2.944 20.336 -31.730 1.00 23.75 C ATOM 720 C ILE B 78 -2.000 21.329 -31.068 1.00 29.23 C ATOM 721 O ILE B 78 -0.832 21.002 -30.816 1.00 26.49 O ATOM 722 CB ILE B 78 -3.545 19.283 -30.751 1.00 26.03 C ATOM 723 CG1 ILE B 78 -4.558 18.361 -31.477 1.00 27.79 C ATOM 724 CG2 ILE B 78 -4.159 19.921 -29.503 1.00 26.15 C ATOM 725 CD1 ILE B 78 -5.708 19.096 -32.248 1.00 33.14 C ATOM 726 H ILE B 78 -2.089 18.667 -32.815 1.00 0.00 H ATOM 727 N ASN B 79 -2.514 22.549 -30.817 1.00 28.24 N ATOM 728 CA ASN B 79 -1.779 23.624 -30.178 1.00 27.82 C ATOM 729 C ASN B 79 -1.773 23.394 -28.665 1.00 30.23 C ATOM 730 O ASN B 79 -2.847 23.364 -28.047 1.00 28.50 O ATOM 731 CB ASN B 79 -2.404 24.985 -30.522 1.00 29.60 C ATOM 732 CG ASN B 79 -1.551 26.180 -30.147 1.00 49.56 C ATOM 733 OD1 ASN B 79 -0.768 26.170 -29.188 1.00 45.69 O ATOM 734 ND2 ASN B 79 -1.694 27.257 -30.898 1.00 35.23 N ATOM 735 HD22 ASN B 79 -2.356 27.248 -31.700 1.00 0.00 H ATOM 736 HD21 ASN B 79 -1.144 28.114 -30.688 1.00 0.00 H ATOM 737 H ASN B 79 -3.498 22.731 -31.099 1.00 0.00 H ATOM 738 N PRO B 80 -0.577 23.277 -28.039 1.00 27.44 N ATOM 739 CA PRO B 80 -0.528 23.070 -26.579 1.00 27.36 C ATOM 740 C PRO B 80 -1.159 24.203 -25.755 1.00 29.48 C ATOM 741 O PRO B 80 -1.713 23.932 -24.682 1.00 27.89 O ATOM 742 CB PRO B 80 0.964 22.856 -26.284 1.00 29.55 C ATOM 743 CG PRO B 80 1.676 23.291 -27.464 1.00 35.04 C ATOM 744 CD PRO B 80 0.778 23.282 -28.637 1.00 31.26 C ATOM 745 N GLU B 81 -1.136 25.455 -26.269 1.00 26.90 N ATOM 746 CA GLU B 81 -1.778 26.601 -25.610 1.00 28.33 C ATOM 747 C GLU B 81 -3.311 26.378 -25.561 1.00 31.13 C ATOM 748 O GLU B 81 -3.948 26.649 -24.537 1.00 31.79 O ATOM 749 CB GLU B 81 -1.413 27.935 -26.309 1.00 31.61 C ATOM 750 CG GLU B 81 0.076 28.144 -26.587 1.00 48.40 C ATOM 751 CD GLU B 81 1.028 28.360 -25.420 1.00 82.57 C ATOM 752 OE1 GLU B 81 1.246 27.406 -24.637 1.00 80.36 O ATOM 753 OE2 GLU B 81 1.640 29.452 -25.354 1.00 81.76 O ATOM 754 H GLU B 81 -0.642 25.613 -27.170 1.00 0.00 H ATOM 755 N GLY B 82 -3.869 25.832 -26.639 1.00 24.88 N ATOM 756 CA GLY B 82 -5.286 25.492 -26.723 1.00 23.95 C ATOM 757 C GLY B 82 -5.625 24.353 -25.777 1.00 24.36 C ATOM 758 O GLY B 82 -6.619 24.403 -25.056 1.00 21.76 O ATOM 759 H GLY B 82 -3.265 25.638 -27.463 1.00 0.00 H ATOM 760 N PHE B 83 -4.770 23.331 -25.746 1.00 22.21 N ATOM 761 CA PHE B 83 -5.005 22.208 -24.860 1.00 20.31 C ATOM 762 C PHE B 83 -4.970 22.621 -23.392 1.00 23.48 C ATOM 763 O PHE B 83 -5.806 22.155 -22.620 1.00 20.54 O ATOM 764 CB PHE B 83 -4.014 21.057 -25.132 1.00 20.99 C ATOM 765 CG PHE B 83 -4.381 19.854 -24.296 1.00 21.10 C ATOM 766 CD1 PHE B 83 -5.444 19.033 -24.663 1.00 23.79 C ATOM 767 CD2 PHE B 83 -3.697 19.569 -23.118 1.00 21.93 C ATOM 768 CE1 PHE B 83 -5.818 17.958 -23.865 1.00 24.66 C ATOM 769 CE2 PHE B 83 -4.074 18.501 -22.317 1.00 23.23 C ATOM 770 CZ PHE B 83 -5.136 17.703 -22.690 1.00 21.73 C ATOM 771 H PHE B 83 -3.931 23.339 -26.360 1.00 0.00 H ATOM 772 N ASN B 84 -4.008 23.472 -23.011 1.00 23.84 N ATOM 773 CA ASN B 84 -3.867 23.936 -21.628 1.00 24.67 C ATOM 774 C ASN B 84 -5.153 24.607 -21.132 1.00 26.59 C ATOM 775 O ASN B 84 -5.600 24.323 -20.023 1.00 25.79 O ATOM 776 CB ASN B 84 -2.675 24.885 -21.488 1.00 28.18 C ATOM 777 CG ASN B 84 -2.449 25.317 -20.065 1.00 62.34 C ATOM 778 OD1 ASN B 84 -2.194 24.500 -19.184 1.00 51.92 O ATOM 779 ND2 ASN B 84 -2.640 26.603 -19.789 1.00 62.78 N ATOM 780 HD22 ASN B 84 -2.855 27.273 -20.555 1.00 0.00 H ATOM 781 HD21 ASN B 84 -2.575 26.939 -18.807 1.00 0.00 H ATOM 782 H ASN B 84 -3.335 23.817 -23.725 1.00 0.00 H ATOM 783 N ILE B 85 -5.778 25.443 -21.973 1.00 22.57 N ATOM 784 CA ILE B 85 -7.008 26.141 -21.613 1.00 21.46 C ATOM 785 C ILE B 85 -8.139 25.131 -21.416 1.00 23.05 C ATOM 786 O ILE B 85 -8.898 25.235 -20.456 1.00 20.67 O ATOM 787 CB ILE B 85 -7.328 27.241 -22.661 1.00 25.09 C ATOM 788 CG1 ILE B 85 -6.282 28.382 -22.570 1.00 27.03 C ATOM 789 CG2 ILE B 85 -8.766 27.781 -22.487 1.00 23.73 C ATOM 790 CD1 ILE B 85 -6.015 29.166 -23.880 1.00 37.89 C ATOM 791 H ILE B 85 -5.371 25.600 -22.917 1.00 0.00 H ATOM 792 N LEU B 86 -8.251 24.153 -22.324 1.00 21.98 N ATOM 793 CA LEU B 86 -9.296 23.128 -22.217 1.00 20.33 C ATOM 794 C LEU B 86 -9.095 22.233 -21.007 1.00 21.06 C ATOM 795 O LEU B 86 -10.063 21.900 -20.340 1.00 19.43 O ATOM 796 CB LEU B 86 -9.415 22.327 -23.501 1.00 19.93 C ATOM 797 CG LEU B 86 -10.229 23.058 -24.562 1.00 26.74 C ATOM 798 CD1 LEU B 86 -9.974 22.512 -25.847 1.00 29.96 C ATOM 799 CD2 LEU B 86 -11.730 23.077 -24.254 1.00 26.72 C ATOM 800 H LEU B 86 -7.584 24.119 -23.121 1.00 0.00 H ATOM 801 N LEU B 87 -7.847 21.830 -20.728 1.00 19.30 N ATOM 802 CA LEU B 87 -7.558 21.021 -19.531 1.00 19.00 C ATOM 803 C LEU B 87 -7.968 21.792 -18.244 1.00 21.71 C ATOM 804 O LEU B 87 -8.609 21.217 -17.366 1.00 20.24 O ATOM 805 CB LEU B 87 -6.068 20.630 -19.479 1.00 19.76 C ATOM 806 CG LEU B 87 -5.669 19.705 -18.329 1.00 22.86 C ATOM 807 CD1 LEU B 87 -6.486 18.412 -18.351 1.00 21.86 C ATOM 808 CD2 LEU B 87 -4.150 19.432 -18.330 1.00 25.37 C ATOM 809 H LEU B 87 -7.070 22.093 -21.367 1.00 0.00 H ATOM 810 N ASP B 88 -7.603 23.084 -18.152 1.00 21.61 N ATOM 811 CA ASP B 88 -7.976 23.939 -17.012 1.00 23.53 C ATOM 812 C ASP B 88 -9.496 24.009 -16.916 1.00 25.13 C ATOM 813 O ASP B 88 -10.035 23.887 -15.817 1.00 24.64 O ATOM 814 CB ASP B 88 -7.398 25.358 -17.158 1.00 27.43 C ATOM 815 CG ASP B 88 -5.934 25.505 -16.833 1.00 45.84 C ATOM 816 OD1 ASP B 88 -5.356 24.564 -16.252 1.00 47.37 O ATOM 817 OD2 ASP B 88 -5.370 26.582 -17.127 1.00 56.03 O ATOM 818 H ASP B 88 -7.033 23.496 -18.918 1.00 0.00 H ATOM 819 N PHE B 89 -10.183 24.179 -18.066 1.00 20.19 N ATOM 820 CA PHE B 89 -11.651 24.220 -18.092 1.00 18.61 C ATOM 821 C PHE B 89 -12.229 22.909 -17.535 1.00 19.45 C ATOM 822 O PHE B 89 -13.154 22.929 -16.726 1.00 19.65 O ATOM 823 CB PHE B 89 -12.177 24.470 -19.529 1.00 19.14 C ATOM 824 CG PHE B 89 -13.660 24.207 -19.623 1.00 19.69 C ATOM 825 CD1 PHE B 89 -14.584 25.131 -19.115 1.00 21.42 C ATOM 826 CD2 PHE B 89 -14.138 22.992 -20.111 1.00 22.37 C ATOM 827 CE1 PHE B 89 -15.960 24.854 -19.146 1.00 23.28 C ATOM 828 CE2 PHE B 89 -15.511 22.709 -20.112 1.00 24.75 C ATOM 829 CZ PHE B 89 -16.413 23.656 -19.652 1.00 22.69 C ATOM 830 H PHE B 89 -9.658 24.284 -18.958 1.00 0.00 H ATOM 831 N MET B 90 -11.699 21.761 -17.967 1.00 17.15 N ATOM 832 CA MET B 90 -12.197 20.462 -17.485 1.00 16.01 C ATOM 833 C MET B 90 -12.211 20.384 -15.957 1.00 20.12 C ATOM 834 O MET B 90 -13.147 19.854 -15.371 1.00 20.48 O ATOM 835 CB MET B 90 -11.289 19.321 -17.995 1.00 16.97 C ATOM 836 CG MET B 90 -11.430 19.086 -19.474 1.00 19.46 C ATOM 837 SD MET B 90 -10.417 17.665 -19.929 1.00 23.42 S ATOM 838 CE MET B 90 -10.460 17.792 -21.668 1.00 21.30 C ATOM 839 H MET B 90 -10.921 21.785 -18.656 1.00 0.00 H ATOM 840 N TYR B 91 -11.166 20.898 -15.320 1.00 18.23 N ATOM 841 CA TYR B 91 -10.974 20.818 -13.872 1.00 17.96 C ATOM 842 C TYR B 91 -11.560 21.966 -13.071 1.00 21.81 C ATOM 843 O TYR B 91 -11.570 21.888 -11.835 1.00 22.40 O ATOM 844 CB TYR B 91 -9.474 20.690 -13.566 1.00 20.02 C ATOM 845 CG TYR B 91 -8.938 19.282 -13.673 1.00 19.64 C ATOM 846 CD1 TYR B 91 -8.982 18.414 -12.583 1.00 21.52 C ATOM 847 CD2 TYR B 91 -8.407 18.804 -14.875 1.00 20.33 C ATOM 848 CE1 TYR B 91 -8.455 17.125 -12.666 1.00 20.93 C ATOM 849 CE2 TYR B 91 -7.885 17.512 -14.970 1.00 21.75 C ATOM 850 CZ TYR B 91 -7.928 16.673 -13.866 1.00 26.83 C ATOM 851 OH TYR B 91 -7.399 15.403 -13.941 1.00 25.97 O ATOM 852 HH TYR B 91 -7.514 14.947 -13.070 1.00 0.00 H ATOM 853 H TYR B 91 -10.441 21.386 -15.884 1.00 0.00 H ATOM 854 N THR B 92 -11.977 23.062 -13.741 1.00 19.97 N ATOM 855 CA THR B 92 -12.447 24.254 -13.034 1.00 20.73 C ATOM 856 C THR B 92 -13.818 24.763 -13.426 1.00 24.53 C ATOM 857 O THR B 92 -14.377 25.549 -12.662 1.00 25.31 O ATOM 858 CB THR B 92 -11.452 25.439 -13.217 1.00 27.02 C ATOM 859 OG1 THR B 92 -11.473 25.885 -14.591 1.00 24.66 O ATOM 860 CG2 THR B 92 -10.033 25.144 -12.722 1.00 24.87 C ATOM 861 HG1 THR B 92 -11.207 25.138 -15.183 1.00 0.00 H ATOM 862 H THR B 92 -11.964 23.059 -14.781 1.00 0.00 H ATOM 863 N SER B 93 -14.313 24.427 -14.653 1.00 22.20 N ATOM 864 CA SER B 93 -15.576 24.945 -15.248 1.00 22.32 C ATOM 865 C SER B 93 -15.392 26.364 -15.775 1.00 27.42 C ATOM 866 O SER B 93 -16.364 26.975 -16.215 1.00 28.63 O ATOM 867 CB SER B 93 -16.747 24.898 -14.258 1.00 23.68 C ATOM 868 OG SER B 93 -16.924 23.609 -13.694 1.00 28.24 O ATOM 869 HG SER B 93 -17.688 23.628 -13.064 1.00 0.00 H ATOM 870 H SER B 93 -13.761 23.752 -15.220 1.00 0.00 H ATOM 871 N ARG B 94 -14.156 26.904 -15.718 1.00 24.91 N ATOM 872 CA ARG B 94 -13.860 28.270 -16.153 1.00 26.77 C ATOM 873 C ARG B 94 -13.086 28.234 -17.450 1.00 27.89 C ATOM 874 O ARG B 94 -12.033 27.598 -17.535 1.00 25.57 O ATOM 875 CB ARG B 94 -13.131 29.083 -15.057 1.00 29.34 C ATOM 876 CG ARG B 94 -13.958 29.240 -13.776 1.00 39.59 C ATOM 877 CD ARG B 94 -13.191 29.906 -12.654 1.00 59.37 C ATOM 878 NE ARG B 94 -13.990 29.978 -11.429 1.00 79.43 N ATOM 879 CZ ARG B 94 -13.546 30.452 -10.270 1.00102.25 C ATOM 880 NH1 ARG B 94 -12.306 30.915 -10.164 1.00 92.62 N ATOM 881 NH2 ARG B 94 -14.339 30.469 -9.207 1.00 92.94 N ATOM 882 HE ARG B 94 -14.971 29.635 -11.469 1.00 0.00 H ATOM 883 HH12 ARG B 94 -11.965 31.285 -9.254 1.00 0.00 H ATOM 884 HH11 ARG B 94 -11.676 30.908 -10.991 1.00 0.00 H ATOM 885 HH22 ARG B 94 -13.987 30.841 -8.302 1.00 0.00 H ATOM 886 HH21 ARG B 94 -15.313 30.110 -9.279 1.00 0.00 H ATOM 887 H ARG B 94 -13.378 26.322 -15.348 1.00 0.00 H ATOM 888 N LEU B 95 -13.660 28.883 -18.481 1.00 23.57 N ATOM 889 CA LEU B 95 -13.073 28.932 -19.808 1.00 23.82 C ATOM 890 C LEU B 95 -12.395 30.272 -20.036 1.00 31.10 C ATOM 891 O LEU B 95 -13.055 31.315 -20.062 1.00 28.18 O ATOM 892 CB LEU B 95 -14.138 28.626 -20.873 1.00 23.16 C ATOM 893 CG LEU B 95 -13.660 28.545 -22.316 1.00 26.26 C ATOM 894 CD1 LEU B 95 -12.747 27.294 -22.532 1.00 25.04 C ATOM 895 CD2 LEU B 95 -14.865 28.541 -23.268 1.00 28.28 C ATOM 896 H LEU B 95 -14.564 29.371 -18.319 1.00 0.00 H ATOM 897 N ASN B 96 -11.064 30.245 -20.143 1.00 32.18 N ATOM 898 CA ASN B 96 -10.261 31.454 -20.341 1.00 34.81 C ATOM 899 C ASN B 96 -10.150 31.805 -21.813 1.00 38.36 C ATOM 900 O ASN B 96 -9.419 31.160 -22.570 1.00 38.90 O ATOM 901 CB ASN B 96 -8.895 31.350 -19.636 1.00 42.75 C ATOM 902 CG ASN B 96 -7.891 32.415 -20.028 1.00 81.91 C ATOM 903 OD1 ASN B 96 -8.096 33.622 -19.842 1.00 86.22 O ATOM 904 ND2 ASN B 96 -6.768 31.981 -20.580 1.00 70.58 N ATOM 905 HD22 ASN B 96 -6.620 30.962 -20.725 1.00 0.00 H ATOM 906 HD21 ASN B 96 -6.034 32.659 -20.868 1.00 0.00 H ATOM 907 H ASN B 96 -10.578 29.328 -20.083 1.00 0.00 H ATOM 908 N LEU B 97 -10.924 32.819 -22.231 1.00 31.84 N ATOM 909 CA LEU B 97 -10.922 33.263 -23.607 1.00 32.73 C ATOM 910 C LEU B 97 -10.256 34.638 -23.688 1.00 42.38 C ATOM 911 O LEU B 97 -10.813 35.646 -23.238 1.00 44.11 O ATOM 912 CB LEU B 97 -12.343 33.258 -24.230 1.00 32.59 C ATOM 913 CG LEU B 97 -13.091 31.903 -24.300 1.00 34.21 C ATOM 914 CD1 LEU B 97 -14.384 32.051 -25.051 1.00 34.99 C ATOM 915 CD2 LEU B 97 -12.266 30.836 -24.980 1.00 33.90 C ATOM 916 H LEU B 97 -11.542 33.299 -21.546 1.00 0.00 H ATOM 917 N ARG B 98 -9.010 34.638 -24.161 1.00 40.27 N ATOM 918 CA ARG B 98 -8.202 35.837 -24.347 1.00 41.28 C ATOM 919 C ARG B 98 -7.820 35.902 -25.797 1.00 42.74 C ATOM 920 O ARG B 98 -7.593 34.859 -26.406 1.00 39.52 O ATOM 921 CB ARG B 98 -6.948 35.806 -23.466 1.00 43.76 C ATOM 922 CG ARG B 98 -7.205 36.340 -22.057 1.00 60.53 C ATOM 923 CD ARG B 98 -5.939 36.857 -21.385 1.00 76.85 C ATOM 924 NE ARG B 98 -4.826 35.909 -21.487 1.00 87.95 N ATOM 925 CZ ARG B 98 -4.637 34.873 -20.675 1.00 99.76 C ATOM 926 NH1 ARG B 98 -5.479 34.642 -19.675 1.00 87.61 N ATOM 927 NH2 ARG B 98 -3.605 34.060 -20.857 1.00 81.38 N ATOM 928 HE ARG B 98 -4.134 36.057 -22.249 1.00 0.00 H ATOM 929 HH12 ARG B 98 -5.326 33.830 -19.043 1.00 0.00 H ATOM 930 HH11 ARG B 98 -6.292 35.273 -19.523 1.00 0.00 H ATOM 931 HH22 ARG B 98 -3.461 33.251 -20.219 1.00 0.00 H ATOM 932 HH21 ARG B 98 -2.939 34.231 -21.637 1.00 0.00 H ATOM 933 H ARG B 98 -8.586 33.723 -24.414 1.00 0.00 H ATOM 934 N GLU B 99 -7.773 37.123 -26.363 1.00 42.53 N ATOM 935 CA GLU B 99 -7.423 37.356 -27.766 1.00 43.58 C ATOM 936 C GLU B 99 -6.118 36.664 -28.153 1.00 48.49 C ATOM 937 O GLU B 99 -5.152 36.657 -27.376 1.00 48.27 O ATOM 938 CB GLU B 99 -7.378 38.857 -28.096 1.00 47.35 C ATOM 939 CG GLU B 99 -8.758 39.472 -28.275 1.00 61.34 C ATOM 940 CD GLU B 99 -9.271 39.596 -29.699 1.00 84.08 C ATOM 941 OE1 GLU B 99 -9.131 38.628 -30.482 1.00 81.40 O ATOM 942 OE2 GLU B 99 -9.853 40.659 -30.019 1.00 74.25 O ATOM 943 H GLU B 99 -7.998 37.947 -25.770 1.00 0.00 H ATOM 944 N GLY B 100 -6.140 36.024 -29.315 1.00 44.38 N ATOM 945 CA GLY B 100 -4.994 35.303 -29.837 1.00 44.40 C ATOM 946 C GLY B 100 -5.115 33.805 -29.699 1.00 47.47 C ATOM 947 O GLY B 100 -5.012 33.085 -30.692 1.00 46.67 O ATOM 948 H GLY B 100 -7.016 36.040 -29.876 1.00 0.00 H ATOM 949 N ASN B 101 -5.345 33.320 -28.462 1.00 43.67 N ATOM 950 CA ASN B 101 -5.447 31.880 -28.194 1.00 40.94 C ATOM 951 C ASN B 101 -6.845 31.324 -28.444 1.00 39.61 C ATOM 952 O ASN B 101 -7.056 30.123 -28.356 1.00 37.83 O ATOM 953 CB ASN B 101 -4.963 31.550 -26.775 1.00 45.07 C ATOM 954 CG ASN B 101 -5.590 32.384 -25.683 1.00 82.27 C ATOM 955 OD1 ASN B 101 -6.751 32.182 -25.291 1.00 79.66 O ATOM 956 ND2 ASN B 101 -4.818 33.324 -25.146 1.00 77.42 N ATOM 957 HD22 ASN B 101 -3.850 33.466 -25.499 1.00 0.00 H ATOM 958 HD21 ASN B 101 -5.182 33.917 -24.373 1.00 0.00 H ATOM 959 H ASN B 101 -5.454 33.988 -27.672 1.00 0.00 H ATOM 960 N ILE B 102 -7.784 32.192 -28.799 1.00 36.65 N ATOM 961 CA ILE B 102 -9.179 31.845 -29.016 1.00 35.29 C ATOM 962 C ILE B 102 -9.386 30.808 -30.160 1.00 36.06 C ATOM 963 O ILE B 102 -10.145 29.860 -29.978 1.00 33.54 O ATOM 964 CB ILE B 102 -9.992 33.133 -29.173 1.00 40.11 C ATOM 965 CG1 ILE B 102 -11.470 32.852 -28.963 1.00 40.55 C ATOM 966 CG2 ILE B 102 -9.692 33.908 -30.461 1.00 43.51 C ATOM 967 CD1 ILE B 102 -12.031 33.744 -27.961 1.00 56.14 C ATOM 968 H ILE B 102 -7.504 33.185 -28.930 1.00 0.00 H ATOM 969 N MET B 103 -8.722 30.976 -31.307 1.00 34.39 N ATOM 970 CA MET B 103 -8.816 29.989 -32.380 1.00 33.40 C ATOM 971 C MET B 103 -8.211 28.636 -31.966 1.00 33.64 C ATOM 972 O MET B 103 -8.808 27.595 -32.260 1.00 31.77 O ATOM 973 CB MET B 103 -8.182 30.525 -33.648 1.00 37.01 C ATOM 974 CG MET B 103 -9.111 31.442 -34.355 1.00 42.32 C ATOM 975 SD MET B 103 -8.700 31.649 -36.068 1.00 48.28 S ATOM 976 CE MET B 103 -7.328 32.805 -35.902 1.00 46.19 C ATOM 977 H MET B 103 -8.130 31.821 -31.438 1.00 0.00 H ATOM 978 N ALA B 104 -7.091 28.660 -31.204 1.00 29.81 N ATOM 979 CA ALA B 104 -6.477 27.441 -30.669 1.00 28.82 C ATOM 980 C ALA B 104 -7.484 26.739 -29.749 1.00 29.36 C ATOM 981 O ALA B 104 -7.642 25.533 -29.865 1.00 26.10 O ATOM 982 CB ALA B 104 -5.195 27.759 -29.907 1.00 30.06 C ATOM 983 H ALA B 104 -6.650 29.578 -30.991 1.00 0.00 H ATOM 984 N VAL B 105 -8.250 27.510 -28.928 1.00 26.00 N ATOM 985 CA VAL B 105 -9.275 26.926 -28.040 1.00 24.10 C ATOM 986 C VAL B 105 -10.374 26.257 -28.885 1.00 27.84 C ATOM 987 O VAL B 105 -10.709 25.103 -28.613 1.00 25.90 O ATOM 988 CB VAL B 105 -9.876 27.966 -27.045 1.00 28.32 C ATOM 989 CG1 VAL B 105 -11.073 27.390 -26.274 1.00 27.05 C ATOM 990 CG2 VAL B 105 -8.812 28.465 -26.085 1.00 28.38 C ATOM 991 H VAL B 105 -8.109 28.540 -28.927 1.00 0.00 H ATOM 992 N MET B 106 -10.921 26.974 -29.900 1.00 26.26 N ATOM 993 CA MET B 106 -11.994 26.448 -30.735 1.00 28.11 C ATOM 994 C MET B 106 -11.607 25.139 -31.447 1.00 30.65 C ATOM 995 O MET B 106 -12.357 24.163 -31.357 1.00 29.61 O ATOM 996 CB MET B 106 -12.503 27.507 -31.718 1.00 33.18 C ATOM 997 CG MET B 106 -13.936 27.286 -32.106 1.00 38.80 C ATOM 998 SD MET B 106 -14.410 28.380 -33.458 1.00 46.75 S ATOM 999 CE MET B 106 -15.370 27.300 -34.372 1.00 44.92 C ATOM 1000 H MET B 106 -10.562 27.932 -30.088 1.00 0.00 H ATOM 1001 N ALA B 107 -10.421 25.105 -32.077 1.00 28.53 N ATOM 1002 CA ALA B 107 -9.917 23.940 -32.805 1.00 29.20 C ATOM 1003 C ALA B 107 -9.678 22.768 -31.871 1.00 30.17 C ATOM 1004 O ALA B 107 -10.068 21.638 -32.195 1.00 27.16 O ATOM 1005 CB ALA B 107 -8.633 24.282 -33.552 1.00 30.71 C ATOM 1006 H ALA B 107 -9.826 25.957 -32.045 1.00 0.00 H ATOM 1007 N THR B 108 -9.094 23.046 -30.692 1.00 25.55 N ATOM 1008 CA THR B 108 -8.814 22.012 -29.679 1.00 24.49 C ATOM 1009 C THR B 108 -10.134 21.457 -29.143 1.00 25.71 C ATOM 1010 O THR B 108 -10.279 20.235 -29.059 1.00 23.37 O ATOM 1011 CB THR B 108 -7.824 22.500 -28.605 1.00 30.40 C ATOM 1012 OG1 THR B 108 -6.713 23.132 -29.245 1.00 30.44 O ATOM 1013 CG2 THR B 108 -7.300 21.368 -27.731 1.00 27.80 C ATOM 1014 HG1 THR B 108 -7.035 23.903 -29.777 1.00 0.00 H ATOM 1015 H THR B 108 -8.829 24.030 -30.486 1.00 0.00 H ATOM 1016 N ALA B 109 -11.124 22.337 -28.873 1.00 21.95 N ATOM 1017 CA ALA B 109 -12.424 21.841 -28.385 1.00 21.66 C ATOM 1018 C ALA B 109 -13.131 20.974 -29.423 1.00 22.96 C ATOM 1019 O ALA B 109 -13.725 19.971 -29.065 1.00 23.11 O ATOM 1020 CB ALA B 109 -13.313 22.991 -27.927 1.00 23.48 C ATOM 1021 H ALA B 109 -10.970 23.357 -29.009 1.00 0.00 H ATOM 1022 N MET B 110 -13.004 21.301 -30.719 1.00 22.75 N ATOM 1023 CA MET B 110 -13.610 20.478 -31.751 1.00 22.16 C ATOM 1024 C MET B 110 -12.956 19.111 -31.764 1.00 24.93 C ATOM 1025 O MET B 110 -13.649 18.098 -31.731 1.00 24.55 O ATOM 1026 CB MET B 110 -13.457 21.138 -33.123 1.00 24.47 C ATOM 1027 CG MET B 110 -14.412 22.211 -33.342 1.00 28.68 C ATOM 1028 SD MET B 110 -14.417 22.795 -35.041 1.00 34.58 S ATOM 1029 CE MET B 110 -15.832 23.718 -34.989 1.00 32.66 C ATOM 1030 H MET B 110 -12.467 22.151 -30.986 1.00 0.00 H ATOM 1031 N TYR B 111 -11.623 19.081 -31.767 1.00 22.97 N ATOM 1032 CA TYR B 111 -10.837 17.839 -31.759 1.00 23.44 C ATOM 1033 C TYR B 111 -11.200 16.983 -30.550 1.00 25.81 C ATOM 1034 O TYR B 111 -11.395 15.763 -30.694 1.00 24.81 O ATOM 1035 CB TYR B 111 -9.332 18.168 -31.769 1.00 23.52 C ATOM 1036 CG TYR B 111 -8.403 16.973 -31.613 1.00 24.02 C ATOM 1037 CD1 TYR B 111 -8.198 16.081 -32.662 1.00 27.37 C ATOM 1038 CD2 TYR B 111 -7.710 16.754 -30.423 1.00 24.14 C ATOM 1039 CE1 TYR B 111 -7.328 14.995 -32.528 1.00 28.48 C ATOM 1040 CE2 TYR B 111 -6.824 15.689 -30.287 1.00 25.54 C ATOM 1041 CZ TYR B 111 -6.650 14.799 -31.333 1.00 31.43 C ATOM 1042 OH TYR B 111 -5.784 13.732 -31.170 1.00 31.25 O ATOM 1043 HH TYR B 111 -5.768 13.192 -31.999 1.00 0.00 H ATOM 1044 H TYR B 111 -11.111 19.986 -31.775 1.00 0.00 H ATOM 1045 N LEU B 112 -11.343 17.637 -29.378 1.00 23.33 N ATOM 1046 CA LEU B 112 -11.666 16.948 -28.120 1.00 21.75 C ATOM 1047 C LEU B 112 -13.148 16.594 -27.987 1.00 25.67 C ATOM 1048 O LEU B 112 -13.544 15.922 -27.019 1.00 23.27 O ATOM 1049 CB LEU B 112 -11.199 17.774 -26.907 1.00 20.55 C ATOM 1050 CG LEU B 112 -9.674 17.924 -26.743 1.00 23.57 C ATOM 1051 CD1 LEU B 112 -9.344 18.754 -25.494 1.00 24.99 C ATOM 1052 CD2 LEU B 112 -8.964 16.557 -26.641 1.00 23.64 C ATOM 1053 H LEU B 112 -11.220 18.670 -29.364 1.00 0.00 H ATOM 1054 N GLN B 113 -13.969 17.045 -28.959 1.00 25.40 N ATOM 1055 CA GLN B 113 -15.418 16.806 -28.993 1.00 27.46 C ATOM 1056 C GLN B 113 -16.090 17.386 -27.728 1.00 35.29 C ATOM 1057 O GLN B 113 -16.634 16.634 -26.907 1.00 37.71 O ATOM 1058 CB GLN B 113 -15.736 15.305 -29.148 1.00 29.71 C ATOM 1059 CG GLN B 113 -15.111 14.639 -30.376 1.00 31.26 C ATOM 1060 CD GLN B 113 -15.087 13.127 -30.306 1.00 44.05 C ATOM 1061 OE1 GLN B 113 -14.149 12.485 -30.783 1.00 46.41 O ATOM 1062 NE2 GLN B 113 -16.113 12.526 -29.722 1.00 31.81 N ATOM 1063 HE22 GLN B 113 -16.891 13.092 -29.328 1.00 0.00 H ATOM 1064 HE21 GLN B 113 -16.140 11.488 -29.658 1.00 0.00 H ATOM 1065 H GLN B 113 -13.549 17.597 -29.734 1.00 0.00 H ATOM 1066 N MET B 114 -15.931 18.705 -27.522 1.00 29.61 N ATOM 1067 CA MET B 114 -16.509 19.455 -26.384 1.00 28.63 C ATOM 1068 C MET B 114 -17.321 20.584 -27.047 1.00 34.17 C ATOM 1069 O MET B 114 -16.866 21.728 -27.165 1.00 32.20 O ATOM 1070 CB MET B 114 -15.393 19.966 -25.454 1.00 28.84 C ATOM 1071 CG MET B 114 -14.599 18.826 -24.760 1.00 30.52 C ATOM 1072 SD MET B 114 -13.077 19.391 -23.985 1.00 32.31 S ATOM 1073 CE MET B 114 -13.751 20.123 -22.468 1.00 28.76 C ATOM 1074 H MET B 114 -15.361 19.236 -28.211 1.00 0.00 H ATOM 1075 N GLU B 115 -18.480 20.188 -27.608 1.00 34.06 N ATOM 1076 CA GLU B 115 -19.376 20.994 -28.439 1.00 36.91 C ATOM 1077 C GLU B 115 -19.840 22.324 -27.800 1.00 41.32 C ATOM 1078 O GLU B 115 -19.882 23.334 -28.500 1.00 42.02 O ATOM 1079 CB GLU B 115 -20.576 20.147 -28.900 1.00 40.07 C ATOM 1080 CG GLU B 115 -21.297 20.674 -30.132 1.00 57.23 C ATOM 1081 CD GLU B 115 -22.324 19.712 -30.699 1.00 88.32 C ATOM 1082 OE1 GLU B 115 -23.366 19.493 -30.038 1.00 86.61 O ATOM 1083 OE2 GLU B 115 -22.083 19.166 -31.800 1.00 88.62 O ATOM 1084 H GLU B 115 -18.769 19.205 -27.432 1.00 0.00 H ATOM 1085 N HIS B 116 -20.140 22.337 -26.498 1.00 39.44 N ATOM 1086 CA HIS B 116 -20.576 23.578 -25.836 1.00 40.22 C ATOM 1087 C HIS B 116 -19.467 24.622 -25.754 1.00 37.61 C ATOM 1088 O HIS B 116 -19.716 25.817 -25.955 1.00 36.33 O ATOM 1089 CB HIS B 116 -21.211 23.330 -24.467 1.00 41.83 C ATOM 1090 CG HIS B 116 -22.079 24.471 -24.012 1.00 46.60 C ATOM 1091 ND1 HIS B 116 -22.209 24.788 -22.672 1.00 48.07 N ATOM 1092 CD2 HIS B 116 -22.814 25.349 -24.739 1.00 50.08 C ATOM 1093 CE1 HIS B 116 -23.014 25.837 -22.628 1.00 48.52 C ATOM 1094 NE2 HIS B 116 -23.410 26.204 -23.843 1.00 49.91 N ATOM 1095 H HIS B 116 -20.065 21.459 -25.945 1.00 0.00 H ATOM 1096 N VAL B 117 -18.227 24.157 -25.533 1.00 28.80 N ATOM 1097 CA VAL B 117 -17.070 25.048 -25.519 1.00 26.42 C ATOM 1098 C VAL B 117 -16.879 25.616 -26.941 1.00 29.56 C ATOM 1099 O VAL B 117 -16.613 26.806 -27.092 1.00 28.80 O ATOM 1100 CB VAL B 117 -15.802 24.329 -24.998 1.00 27.74 C ATOM 1101 CG1 VAL B 117 -14.558 25.192 -25.226 1.00 28.42 C ATOM 1102 CG2 VAL B 117 -15.950 23.983 -23.508 1.00 26.63 C ATOM 1103 H VAL B 117 -18.087 23.140 -25.368 1.00 0.00 H ATOM 1104 N VAL B 118 -17.008 24.763 -27.970 1.00 28.05 N ATOM 1105 CA VAL B 118 -16.885 25.177 -29.374 1.00 28.74 C ATOM 1106 C VAL B 118 -17.852 26.328 -29.676 1.00 35.41 C ATOM 1107 O VAL B 118 -17.423 27.366 -30.183 1.00 35.34 O ATOM 1108 CB VAL B 118 -17.083 24.001 -30.363 1.00 32.16 C ATOM 1109 CG1 VAL B 118 -17.173 24.507 -31.808 1.00 33.03 C ATOM 1110 CG2 VAL B 118 -15.963 22.987 -30.239 1.00 30.42 C ATOM 1111 H VAL B 118 -17.204 23.763 -27.763 1.00 0.00 H ATOM 1112 N ASP B 119 -19.151 26.142 -29.347 1.00 33.76 N ATOM 1113 CA ASP B 119 -20.211 27.130 -29.583 1.00 35.91 C ATOM 1114 C ASP B 119 -19.856 28.489 -28.959 1.00 36.51 C ATOM 1115 O ASP B 119 -19.981 29.524 -29.610 1.00 37.84 O ATOM 1116 CB ASP B 119 -21.557 26.609 -29.026 1.00 39.69 C ATOM 1117 CG ASP B 119 -22.056 25.276 -29.594 1.00 58.90 C ATOM 1118 OD1 ASP B 119 -21.783 24.992 -30.790 1.00 60.21 O ATOM 1119 OD2 ASP B 119 -22.755 24.536 -28.854 1.00 66.61 O ATOM 1120 H ASP B 119 -19.416 25.242 -28.898 1.00 0.00 H ATOM 1121 N THR B 120 -19.368 28.465 -27.708 1.00 29.24 N ATOM 1122 CA THR B 120 -18.985 29.659 -26.962 1.00 27.80 C ATOM 1123 C THR B 120 -17.798 30.367 -27.603 1.00 28.91 C ATOM 1124 O THR B 120 -17.846 31.574 -27.832 1.00 28.46 O ATOM 1125 CB THR B 120 -18.746 29.312 -25.469 1.00 32.23 C ATOM 1126 OG1 THR B 120 -19.850 28.575 -24.959 1.00 33.05 O ATOM 1127 CG2 THR B 120 -18.518 30.549 -24.623 1.00 29.61 C ATOM 1128 HG1 THR B 120 -19.953 27.737 -25.476 1.00 0.00 H ATOM 1129 H THR B 120 -19.257 27.541 -27.244 1.00 0.00 H ATOM 1130 N ALA B 121 -16.721 29.613 -27.872 1.00 25.78 N ATOM 1131 CA ALA B 121 -15.513 30.171 -28.476 1.00 26.34 C ATOM 1132 C ALA B 121 -15.832 30.791 -29.843 1.00 31.94 C ATOM 1133 O ALA B 121 -15.363 31.888 -30.152 1.00 30.86 O ATOM 1134 CB ALA B 121 -14.443 29.077 -28.618 1.00 24.76 C ATOM 1135 H ALA B 121 -16.747 28.599 -27.643 1.00 0.00 H ATOM 1136 N ARG B 122 -16.637 30.083 -30.656 1.00 30.15 N ATOM 1137 CA ARG B 122 -17.066 30.502 -31.990 1.00 31.86 C ATOM 1138 C ARG B 122 -17.733 31.892 -31.952 1.00 36.78 C ATOM 1139 O ARG B 122 -17.409 32.747 -32.779 1.00 36.00 O ATOM 1140 CB ARG B 122 -18.038 29.461 -32.582 1.00 33.99 C ATOM 1141 CG ARG B 122 -18.584 29.846 -33.968 1.00 49.24 C ATOM 1142 CD ARG B 122 -19.769 29.000 -34.374 1.00 56.05 C ATOM 1143 NE ARG B 122 -19.345 27.670 -34.808 1.00 63.66 N ATOM 1144 CZ ARG B 122 -19.683 26.539 -34.202 1.00 72.21 C ATOM 1145 NH1 ARG B 122 -19.246 25.377 -34.666 1.00 61.26 N ATOM 1146 NH2 ARG B 122 -20.467 26.559 -33.131 1.00 56.31 N ATOM 1147 HE ARG B 122 -18.737 27.606 -35.649 1.00 0.00 H ATOM 1148 HH12 ARG B 122 -19.513 24.493 -34.188 1.00 0.00 H ATOM 1149 HH11 ARG B 122 -18.636 25.349 -35.508 1.00 0.00 H ATOM 1150 HH22 ARG B 122 -20.728 25.669 -32.661 1.00 0.00 H ATOM 1151 HH21 ARG B 122 -20.820 27.465 -32.762 1.00 0.00 H ATOM 1152 H ARG B 122 -16.981 29.165 -30.308 1.00 0.00 H ATOM 1153 N LYS B 123 -18.624 32.128 -30.969 1.00 32.56 N ATOM 1154 CA LYS B 123 -19.312 33.416 -30.866 1.00 33.71 C ATOM 1155 C LYS B 123 -18.380 34.539 -30.387 1.00 37.25 C ATOM 1156 O LYS B 123 -18.550 35.691 -30.781 1.00 39.19 O ATOM 1157 CB LYS B 123 -20.583 33.276 -29.997 1.00 37.05 C ATOM 1158 CG LYS B 123 -21.901 33.173 -30.792 1.00 45.17 C ATOM 1159 CD LYS B 123 -22.298 31.777 -31.310 1.00 49.90 C ATOM 1160 CE LYS B 123 -23.770 31.686 -31.618 1.00 56.20 C ATOM 1161 NZ LYS B 123 -24.182 30.280 -31.845 1.00 61.32 N ATOM 1162 HZ1 LYS B 123 -23.649 29.889 -32.648 1.00 0.00 H ATOM 1163 HZ2 LYS B 123 -23.985 29.720 -30.991 1.00 0.00 H ATOM 1164 HZ3 LYS B 123 -25.200 30.248 -32.055 1.00 0.00 H ATOM 1165 H LYS B 123 -18.826 31.383 -30.272 1.00 0.00 H ATOM 1166 N PHE B 124 -17.362 34.182 -29.592 1.00 33.93 N ATOM 1167 CA PHE B 124 -16.373 35.116 -29.065 1.00 34.73 C ATOM 1168 C PHE B 124 -15.455 35.635 -30.170 1.00 39.62 C ATOM 1169 O PHE B 124 -15.130 36.825 -30.170 1.00 41.67 O ATOM 1170 CB PHE B 124 -15.563 34.441 -27.961 1.00 35.34 C ATOM 1171 CG PHE B 124 -15.533 35.204 -26.663 1.00 37.90 C ATOM 1172 CD1 PHE B 124 -16.623 35.183 -25.802 1.00 42.30 C ATOM 1173 CD2 PHE B 124 -14.417 35.951 -26.303 1.00 41.40 C ATOM 1174 CE1 PHE B 124 -16.600 35.900 -24.602 1.00 44.16 C ATOM 1175 CE2 PHE B 124 -14.384 36.649 -25.094 1.00 45.59 C ATOM 1176 CZ PHE B 124 -15.476 36.623 -24.252 1.00 44.12 C ATOM 1177 H PHE B 124 -17.272 33.178 -29.335 1.00 0.00 H ATOM 1178 N ILE B 125 -15.082 34.755 -31.133 1.00 36.18 N ATOM 1179 CA ILE B 125 -14.240 35.099 -32.292 1.00 37.17 C ATOM 1180 C ILE B 125 -14.987 36.086 -33.197 1.00 44.59 C ATOM 1181 O ILE B 125 -14.421 37.099 -33.621 1.00 45.95 O ATOM 1182 CB ILE B 125 -13.818 33.816 -33.066 1.00 40.22 C ATOM 1183 CG1 ILE B 125 -12.751 33.040 -32.280 1.00 39.26 C ATOM 1184 CG2 ILE B 125 -13.314 34.135 -34.508 1.00 43.95 C ATOM 1185 CD1 ILE B 125 -12.667 31.577 -32.591 1.00 41.32 C ATOM 1186 H ILE B 125 -15.412 33.773 -31.047 1.00 0.00 H ATOM 1187 N LYS B 126 -16.277 35.798 -33.454 1.00 42.28 N ATOM 1188 CA LYS B 126 -17.168 36.594 -34.310 1.00 43.63 C ATOM 1189 C LYS B 126 -17.417 38.035 -33.839 1.00 49.24 C ATOM 1190 O LYS B 126 -17.679 38.900 -34.680 1.00 51.22 O ATOM 1191 CB LYS B 126 -18.499 35.866 -34.526 1.00 45.56 C ATOM 1192 CG LYS B 126 -18.348 34.666 -35.444 1.00 53.59 C ATOM 1193 CD LYS B 126 -19.673 34.169 -35.989 1.00 61.93 C ATOM 1194 CE LYS B 126 -19.514 33.537 -37.354 1.00 71.28 C ATOM 1195 NZ LYS B 126 -18.503 32.444 -37.365 1.00 79.72 N ATOM 1196 HZ1 LYS B 126 -17.579 32.826 -37.080 1.00 0.00 H ATOM 1197 HZ2 LYS B 126 -18.792 31.699 -36.699 1.00 0.00 H ATOM 1198 HZ3 LYS B 126 -18.434 32.047 -38.324 1.00 0.00 H ATOM 1199 H LYS B 126 -16.674 34.945 -33.012 1.00 0.00 H ATOM 1200 N ALA B 127 -17.327 38.299 -32.523 1.00 42.86 N ATOM 1201 CA ALA B 127 -17.553 39.631 -31.950 1.00 65.50 C ATOM 1202 C ALA B 127 -16.418 40.611 -32.253 1.00100.81 C ATOM 1203 O ALA B 127 -15.286 40.201 -32.502 1.00 70.62 O ATOM 1204 CB ALA B 127 -17.763 39.522 -30.451 1.00 65.10 C ATOM 1205 H ALA B 127 -17.085 37.519 -31.879 1.00 0.00 H TER 1206 ALA B 127 HETATM 1207 O HOH 1 -2.271 19.239 -14.990 1.00 33.68 O HETATM 1208 O HOH 2 -4.860 15.163 -38.555 1.00 30.32 O HETATM 1209 O HOH 3 -1.018 5.224 -15.309 1.00 38.64 O HETATM 1210 O HOH 4 -8.130 7.891 -13.690 1.00 31.54 O HETATM 1211 O HOH 5 -0.226 17.209 -12.032 1.00 39.27 O HETATM 1212 O HOH 6 -12.510 23.340 -9.773 1.00 27.05 O HETATM 1213 O HOH 7 -12.372 14.343 -32.783 1.00 34.06 O HETATM 1214 O HOH 8 -19.529 23.568 -12.907 1.00 28.90 O HETATM 1215 O HOH 9 -35.529 16.343 -3.854 1.00 49.27 O HETATM 1216 O HOH 10 -6.374 8.103 -10.580 1.00 50.32 O HETATM 1217 O HOH 11 -5.203 22.903 -31.522 1.00 32.22 O HETATM 1218 O HOH 12 0.169 5.728 -26.042 1.00 34.17 O HETATM 1219 O HOH 13 -2.586 23.234 -37.713 1.00 33.81 O HETATM 1220 O HOH 14 -15.313 23.508 -8.934 1.00 26.90 O HETATM 1221 O HOH 15 -9.829 27.561 -19.255 1.00 23.87 O HETATM 1222 O HOH 16 -22.457 21.554 -8.146 1.00 26.75 O HETATM 1223 O HOH 17 -16.617 18.969 -20.935 1.00 34.77 O HETATM 1224 O HOH 18 -24.788 21.207 -1.634 1.00 32.34 O HETATM 1225 O HOH 19 -24.243 18.818 -7.101 1.00 21.72 O HETATM 1226 O HOH 20 1.289 10.718 -10.031 1.00 44.34 O HETATM 1227 O HOH 21 -5.341 20.114 -1.625 1.00 41.90 O HETATM 1228 O HOH 22 2.415 14.069 -29.096 1.00 44.94 O HETATM 1229 O HOH 23 -17.475 25.995 -37.002 1.00 62.28 O HETATM 1230 O HOH 24 0.179 9.717 -6.518 1.00 27.37 O HETATM 1231 O HOH 25 -1.273 3.553 -17.378 1.00 46.90 O HETATM 1232 O HOH 26 -3.598 27.508 -33.254 1.00 44.01 O HETATM 1233 O HOH 27 -10.418 25.038 -8.885 1.00 42.37 O HETATM 1234 O HOH 28 -17.335 23.991 -10.681 1.00 38.70 O HETATM 1235 O HOH 29 -0.295 7.559 -28.102 1.00 24.02 O HETATM 1236 O HOH 30 -0.390 19.882 -16.571 1.00 36.70 O HETATM 1237 O HOH 31 -5.754 23.780 -7.100 1.00 44.62 O HETATM 1238 O HOH 32 5.172 8.258 -25.963 1.00 40.38 O HETATM 1239 O HOH 33 4.596 11.147 -8.398 1.00 25.06 O HETATM 1240 O HOH 34 -18.124 20.942 -23.344 1.00 36.60 O HETATM 1241 O HOH 35 -22.199 32.099 -34.936 1.00 38.96 O HETATM 1242 O HOH 36 -5.104 24.601 -33.584 1.00 36.42 O HETATM 1243 C1 UNN A 37 -11.982 16.227 1.698 1.00 0.03 C HETATM 1244 C UNN A 37 -13.404 16.285 1.269 1.00 -0.04 C HETATM 1245 H9 UNN A 37 -14.057 16.202 2.151 1.00 0.03 H HETATM 1246 H10 UNN A 37 -13.613 15.454 0.579 1.00 0.03 H HETATM 1247 H11 UNN A 37 -13.595 17.241 0.760 1.00 0.03 H HETATM 1248 N UNN A 37 -11.069 16.335 0.540 1.00 -0.27 N HETATM 1249 C2 UNN A 37 -10.243 17.400 0.253 1.00 0.22 C HETATM 1250 C3 UNN A 37 -10.046 18.645 0.942 1.00 0.02 C HETATM 1251 C4 UNN A 37 -9.145 19.606 0.481 1.00 0.04 C HETATM 1252 C8 UNN A 37 -8.960 20.908 1.175 1.00 0.03 C HETATM 1253 C9 UNN A 37 -9.673 21.233 2.326 1.00 -0.03 C HETATM 1254 C10 UNN A 37 -9.473 22.458 2.941 1.00 -0.03 C HETATM 1255 C11 UNN A 37 -8.552 23.332 2.386 1.00 0.01 C HETATM 1256 N4 UNN A 37 -7.844 23.053 1.283 1.00 -0.29 N HETATM 1257 C12 UNN A 37 -8.055 21.862 0.701 1.00 0.03 C HETATM 1258 H8 UNN A 37 -7.488 21.625 -0.192 1.00 0.09 H HETATM 1259 H7 UNN A 37 -8.396 24.290 2.869 1.00 0.09 H HETATM 1260 H6 UNN A 37 -10.024 22.727 3.835 1.00 0.07 H HETATM 1261 H5 UNN A 37 -10.384 20.528 2.741 1.00 0.08 H HETATM 1262 N1 UNN A 37 -8.415 19.404 -0.612 1.00 -0.29 N HETATM 1263 C5 UNN A 37 -8.586 18.257 -1.254 1.00 0.15 C HETATM 1264 C7 UNN A 37 -7.978 17.807 -2.410 1.00 -0.04 C HETATM 1265 C6 UNN A 37 -8.548 16.568 -2.676 1.00 -0.02 C HETATM 1266 N3 UNN A 37 -9.483 16.201 -1.736 1.00 -0.21 N HETATM 1267 N2 UNN A 37 -9.474 17.258 -0.881 1.00 -0.11 N HETATM 1268 H13 UNN A 37 -8.283 15.954 -3.535 1.00 0.06 H HETATM 1269 H4 UNN A 37 -7.212 18.317 -2.992 1.00 0.02 H HETATM 1270 H3 UNN A 37 -10.615 18.844 1.849 1.00 0.04 H HETATM 1271 H12 UNN A 37 -11.049 15.539 -0.114 1.00 0.19 H HETATM 1272 H1 UNN A 37 -11.800 15.271 2.210 1.00 0.05 H HETATM 1273 H2 UNN A 37 -11.782 17.058 2.391 1.00 0.05 H CONECT 1 2 8 9 10 CONECT 8 1 CONECT 9 1 CONECT 10 1 CONECT 1243 1244 1248 1272 1273 CONECT 1244 1243 1245 1246 1247 CONECT 1245 1244 CONECT 1246 1244 CONECT 1247 1244 CONECT 1248 1243 1249 1271 CONECT 1249 1248 1250 1267 CONECT 1250 1249 1251 1270 CONECT 1251 1250 1252 1262 CONECT 1252 1251 1253 1257 CONECT 1253 1252 1254 1261 CONECT 1254 1253 1255 1260 CONECT 1255 1254 1256 1259 CONECT 1256 1255 1257 CONECT 1257 1252 1256 1258 CONECT 1258 1257 CONECT 1259 1255 CONECT 1260 1254 CONECT 1261 1253 CONECT 1262 1251 1263 CONECT 1263 1262 1264 1267 CONECT 1264 1263 1265 1269 CONECT 1265 1264 1266 1268 CONECT 1266 1265 1267 CONECT 1267 1249 1263 1266 CONECT 1268 1265 CONECT 1269 1264 CONECT 1270 1250 CONECT 1271 1248 CONECT 1272 1243 CONECT 1273 1243 MASTER 0 0 0 0 0 0 0 0 1272 1 35 10 END
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Related entries of code: 5n1x
Entries with 90% protein sequence similarity cutoff in PDBbind
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Protein Sequence Similarity
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5n1z
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5n20
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123aa, >5N20_1|Chain... at 97%
5n21
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PDBbind
141aa, >5X4M_1|Chain... at 100%
5x4n
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5x4o
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PDBbind
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5x4p
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PDBbind
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5x4q
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PDBbind
141aa, >5X4Q_1|Chain... at 100%
5x9o
RCSB PDB
PDBbind
141aa, >5X9O_1|Chain... at 100%
5x9p
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PDBbind
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PDBbind
123aa, >6EW6_1|Chain... at 96%
6ew7
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PDBbind
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PDBbind
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Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
5n1x
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
B-cell lymphoma 6 protein
Ligand Name
8HH
EC.Number
E.C.-.-.-.-
Resolution
1.72(Å)
Affinity (Kd/Ki/IC50)
Kd=689uM
Release Year
2017
Protein/NA Sequence
Check fasta file
Primary Reference
(2017) J. Med. Chem. Vol. 60: pp. 4386-4402
Ligand Properties
Formula
C
1
3
H
1
3
N
5
Molecular Weight
239.276
Exact Mass
239.117
No. of atoms
31
No. of bonds
33
Polar Surface Area
55.11
LOGP Value
1.60 (
Computed with XLOGP3
)
2.30 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 3
No. of Nitrogen and Oxygen Atoms: 5
No. of Rings: 3
Canonical SMILES
CCNc1cc(nc2n1ncc2)c1cccnc1
InChI String
InChI=1S/C13H13N5/c1-2-15-13-8-11(10-4-3-6-14-9-10)17-12-5-7-16-18(12)13/h3-9,15H,2H2,1H3
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
P41182
Entrez Gene ID
NCBI Entrez Gene ID:
604
ASD
Information of known allosteric effects of PDB entries
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