Browse entries in the PDBbind-CN Database
HEADER 2VWF_COMPLEX COMPND 2VWF_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 56 THR TYR VAL GLN ALA LEU PHE ASP PHE ASP PRO GLN GLU SEQRES 2 A 56 ASP GLY GLU LEU GLY PHE ARG ARG GLY ASP PHE ILE HIS SEQRES 3 A 56 VAL MET ASP ASN SER ASP PRO ASN TRP TRP LYS GLY ALA SEQRES 4 A 56 CYS HIS GLY GLN THR GLY MET PHE PRO ARG ASN TYR VAL SEQRES 5 A 56 THR ALA VAL ASN HET ILE A 99 240 ATOM 1 N THR A 1 -1.565 28.494 1.175 1.00 23.04 N ATOM 2 CA THR A 1 -2.512 27.534 0.520 1.00 22.14 C ATOM 3 C THR A 1 -2.706 26.294 1.397 1.00 21.68 C ATOM 4 O THR A 1 -1.786 25.490 1.585 1.00 21.04 O ATOM 5 CB THR A 1 -2.014 27.060 -0.847 1.00 23.81 C ATOM 6 OG1 THR A 1 -1.819 28.203 -1.712 1.00 25.17 O ATOM 7 CG2 THR A 1 -3.009 26.071 -1.492 1.00 22.88 C ATOM 8 HA THR A 1 -3.449 28.075 0.389 1.00 0.00 H ATOM 9 HB THR A 1 -1.067 26.539 -0.708 1.00 0.00 H ATOM 10 HG1 THR A 1 -1.497 27.895 -2.596 1.00 0.00 H ATOM 11 HG23 THR A 1 -3.148 25.215 -0.832 1.00 0.00 H ATOM 12 HG21 THR A 1 -3.965 26.570 -1.648 1.00 0.00 H ATOM 13 HG22 THR A 1 -2.614 25.733 -2.450 1.00 0.00 H ATOM 14 HN3 THR A 1 -0.645 28.030 1.315 1.00 0.00 H ATOM 15 HN2 THR A 1 -1.951 28.786 2.095 1.00 0.00 H ATOM 16 HN1 THR A 1 -1.444 29.329 0.567 1.00 0.00 H ATOM 17 N TYR A 2 -3.920 26.149 1.901 1.00 19.92 N ATOM 18 CA TYR A 2 -4.254 25.060 2.795 1.00 19.03 C ATOM 19 C TYR A 2 -5.349 24.178 2.301 1.00 16.67 C ATOM 20 O TYR A 2 -6.266 24.596 1.597 1.00 15.80 O ATOM 21 CB TYR A 2 -4.687 25.637 4.160 1.00 20.88 C ATOM 22 CG TYR A 2 -3.571 25.670 5.134 1.00 22.74 C ATOM 23 CD1 TYR A 2 -3.423 24.662 6.048 1.00 24.92 C ATOM 24 CD2 TYR A 2 -2.630 26.697 5.115 1.00 20.22 C ATOM 25 CE1 TYR A 2 -2.374 24.674 6.952 1.00 26.97 C ATOM 26 CE2 TYR A 2 -1.556 26.697 5.991 1.00 24.56 C ATOM 27 CZ TYR A 2 -1.445 25.668 6.915 1.00 23.66 C ATOM 28 OH TYR A 2 -0.391 25.610 7.852 1.00 26.46 O ATOM 29 HA TYR A 2 -3.355 24.448 2.869 1.00 0.00 H ATOM 30 HB3 TYR A 2 -5.488 25.018 4.565 1.00 0.00 H ATOM 31 HB2 TYR A 2 -5.054 26.653 4.012 1.00 0.00 H ATOM 32 HD2 TYR A 2 -2.740 27.513 4.401 1.00 0.00 H ATOM 33 HE2 TYR A 2 -0.811 27.492 5.955 1.00 0.00 H ATOM 34 HE1 TYR A 2 -2.292 23.883 7.697 1.00 0.00 H ATOM 35 HD1 TYR A 2 -4.139 23.840 6.065 1.00 0.00 H ATOM 36 HH TYR A 2 -0.496 24.803 8.415 1.00 0.00 H ATOM 37 H TYR A 2 -4.657 26.838 1.648 1.00 0.00 H ATOM 38 N VAL A 3 -5.253 22.925 2.711 1.00 13.24 N ATOM 39 CA VAL A 3 -6.275 21.939 2.452 1.00 13.03 C ATOM 40 C VAL A 3 -6.540 21.225 3.750 1.00 12.53 C ATOM 41 O VAL A 3 -5.767 21.310 4.724 1.00 13.38 O ATOM 42 CB VAL A 3 -5.853 20.959 1.333 1.00 12.73 C ATOM 43 CG1 VAL A 3 -5.530 21.743 0.023 1.00 15.09 C ATOM 44 CG2 VAL A 3 -4.609 20.082 1.765 1.00 12.37 C ATOM 45 HA VAL A 3 -7.185 22.420 2.092 1.00 0.00 H ATOM 46 HB VAL A 3 -6.689 20.284 1.150 1.00 0.00 H ATOM 47 HG11 VAL A 3 -6.415 22.292 -0.298 1.00 0.00 H ATOM 48 HG12 VAL A 3 -4.716 22.443 0.211 1.00 0.00 H ATOM 49 HG13 VAL A 3 -5.234 21.040 -0.756 1.00 0.00 H ATOM 50 HG21 VAL A 3 -3.765 20.735 1.987 1.00 0.00 H ATOM 51 HG22 VAL A 3 -4.865 19.503 2.652 1.00 0.00 H ATOM 52 HG23 VAL A 3 -4.343 19.406 0.952 1.00 0.00 H ATOM 53 H VAL A 3 -4.406 22.638 3.242 1.00 0.00 H ATOM 54 N GLN A 4 -7.645 20.503 3.782 1.00 12.47 N ATOM 55 CA GLN A 4 -8.006 19.720 4.953 1.00 13.12 C ATOM 56 C GLN A 4 -8.282 18.283 4.515 1.00 13.08 C ATOM 57 O GLN A 4 -8.927 18.041 3.487 1.00 12.70 O ATOM 58 CB GLN A 4 -9.277 20.280 5.628 1.00 13.90 C ATOM 59 CG GLN A 4 -9.455 19.767 6.987 1.00 15.54 C ATOM 60 CD GLN A 4 -10.672 20.356 7.695 1.00 16.04 C ATOM 61 OE1 GLN A 4 -11.580 20.924 7.081 1.00 17.08 O ATOM 62 NE2 GLN A 4 -10.691 20.184 9.007 1.00 17.07 N ATOM 63 HA GLN A 4 -7.183 19.763 5.666 1.00 0.00 H ATOM 64 HB2 GLN A 4 -9.202 21.367 5.670 1.00 0.00 H ATOM 65 HB3 GLN A 4 -10.144 19.999 5.030 1.00 0.00 H ATOM 66 HG2 GLN A 4 -9.573 18.685 6.937 1.00 0.00 H ATOM 67 HG3 GLN A 4 -8.565 20.008 7.568 1.00 0.00 H ATOM 68 HE22 GLN A 4 -9.902 19.699 9.479 1.00 0.00 H ATOM 69 HE21 GLN A 4 -11.495 20.534 9.566 1.00 0.00 H ATOM 70 H GLN A 4 -8.271 20.494 2.952 1.00 0.00 H ATOM 71 N ALA A 5 -7.799 17.297 5.280 1.00 12.79 N ATOM 72 CA ALA A 5 -7.939 15.906 4.907 1.00 13.26 C ATOM 73 C ALA A 5 -9.406 15.480 4.992 1.00 12.51 C ATOM 74 O ALA A 5 -10.057 15.667 6.003 1.00 12.67 O ATOM 75 CB ALA A 5 -7.129 14.996 5.833 1.00 13.03 C ATOM 76 HA ALA A 5 -7.569 15.808 3.886 1.00 0.00 H ATOM 77 HB1 ALA A 5 -6.075 15.266 5.775 1.00 0.00 H ATOM 78 HB2 ALA A 5 -7.480 15.117 6.858 1.00 0.00 H ATOM 79 HB3 ALA A 5 -7.257 13.959 5.524 1.00 0.00 H ATOM 80 H ALA A 5 -7.310 17.537 6.166 1.00 0.00 H ATOM 81 N LEU A 6 -9.880 14.857 3.938 1.00 12.25 N ATOM 82 CA LEU A 6 -11.220 14.225 3.881 1.00 12.52 C ATOM 83 C LEU A 6 -11.277 12.820 4.477 1.00 13.35 C ATOM 84 O LEU A 6 -12.347 12.326 4.827 1.00 12.88 O ATOM 85 CB LEU A 6 -11.644 14.124 2.412 1.00 13.03 C ATOM 86 CG LEU A 6 -11.875 15.455 1.733 1.00 13.23 C ATOM 87 CD1 LEU A 6 -12.124 15.326 0.228 1.00 13.35 C ATOM 88 CD2 LEU A 6 -13.050 16.177 2.403 1.00 12.48 C ATOM 89 HA LEU A 6 -11.882 14.854 4.476 1.00 0.00 H ATOM 90 HB2 LEU A 6 -10.862 13.595 1.867 1.00 0.00 H ATOM 91 HB3 LEU A 6 -12.570 13.551 2.363 1.00 0.00 H ATOM 92 HG LEU A 6 -10.960 16.037 1.847 1.00 0.00 H ATOM 93 HD21 LEU A 6 -13.948 15.565 2.317 1.00 0.00 H ATOM 94 HD22 LEU A 6 -12.821 16.342 3.456 1.00 0.00 H ATOM 95 HD23 LEU A 6 -13.214 17.136 1.911 1.00 0.00 H ATOM 96 HD11 LEU A 6 -11.259 14.860 -0.243 1.00 0.00 H ATOM 97 HD12 LEU A 6 -13.007 14.710 0.059 1.00 0.00 H ATOM 98 HD13 LEU A 6 -12.282 16.316 -0.199 1.00 0.00 H ATOM 99 H LEU A 6 -9.279 14.804 3.091 1.00 0.00 H ATOM 100 N PHE A 7 -10.129 12.142 4.487 1.00 12.20 N ATOM 101 CA PHE A 7 -9.978 10.783 4.998 1.00 13.42 C ATOM 102 C PHE A 7 -8.636 10.700 5.680 1.00 13.73 C ATOM 103 O PHE A 7 -7.769 11.480 5.376 1.00 12.95 O ATOM 104 CB PHE A 7 -9.973 9.787 3.856 1.00 14.16 C ATOM 105 CG PHE A 7 -11.174 9.891 2.970 1.00 15.66 C ATOM 106 CD1 PHE A 7 -11.112 10.618 1.789 1.00 16.88 C ATOM 107 CD2 PHE A 7 -12.348 9.313 3.320 1.00 16.71 C ATOM 108 CE1 PHE A 7 -12.245 10.728 0.996 1.00 17.07 C ATOM 109 CE2 PHE A 7 -13.472 9.429 2.480 1.00 17.72 C ATOM 110 CZ PHE A 7 -13.390 10.125 1.355 1.00 16.40 C ATOM 111 HA PHE A 7 -10.800 10.555 5.676 1.00 0.00 H ATOM 112 HB2 PHE A 7 -9.082 9.958 3.252 1.00 0.00 H ATOM 113 HB3 PHE A 7 -9.939 8.781 4.275 1.00 0.00 H ATOM 114 HD2 PHE A 7 -12.423 8.757 4.254 1.00 0.00 H ATOM 115 HE2 PHE A 7 -14.410 8.946 2.755 1.00 0.00 H ATOM 116 HZ PHE A 7 -14.266 10.209 0.711 1.00 0.00 H ATOM 117 HE1 PHE A 7 -12.206 11.308 0.074 1.00 0.00 H ATOM 118 HD1 PHE A 7 -10.181 11.098 1.487 1.00 0.00 H ATOM 119 H PHE A 7 -9.284 12.613 4.105 1.00 0.00 H ATOM 120 N ASP A 8 -8.476 9.714 6.564 1.00 13.76 N ATOM 121 CA ASP A 8 -7.111 9.312 6.968 1.00 13.67 C ATOM 122 C ASP A 8 -6.337 8.843 5.734 1.00 14.49 C ATOM 123 O ASP A 8 -6.889 8.192 4.849 1.00 15.26 O ATOM 124 CB ASP A 8 -7.158 8.113 7.898 1.00 14.60 C ATOM 125 CG ASP A 8 -7.806 8.379 9.249 1.00 16.94 C ATOM 126 OD1 ASP A 8 -8.163 9.497 9.612 1.00 15.05 O ATOM 127 OD2 ASP A 8 -7.988 7.349 9.964 1.00 23.83 O ATOM 128 HA ASP A 8 -6.645 10.169 7.454 1.00 0.00 H ATOM 129 HB2 ASP A 8 -7.719 7.321 7.402 1.00 0.00 H ATOM 130 HB3 ASP A 8 -6.135 7.778 8.072 1.00 0.00 H ATOM 131 H ASP A 8 -9.305 9.231 6.966 1.00 0.00 H ATOM 132 N PHE A 9 -5.041 9.146 5.685 1.00 12.97 N ATOM 133 CA PHE A 9 -4.135 8.576 4.682 1.00 13.19 C ATOM 134 C PHE A 9 -3.000 7.895 5.431 1.00 13.66 C ATOM 135 O PHE A 9 -2.267 8.558 6.169 1.00 13.68 O ATOM 136 CB PHE A 9 -3.612 9.686 3.756 1.00 13.51 C ATOM 137 CG PHE A 9 -2.761 9.179 2.624 1.00 13.13 C ATOM 138 CD1 PHE A 9 -1.493 9.688 2.431 1.00 14.04 C ATOM 139 CD2 PHE A 9 -3.214 8.179 1.797 1.00 13.55 C ATOM 140 CE1 PHE A 9 -0.677 9.240 1.424 1.00 14.74 C ATOM 141 CE2 PHE A 9 -2.404 7.690 0.738 1.00 13.76 C ATOM 142 CZ PHE A 9 -1.109 8.227 0.557 1.00 12.43 C ATOM 143 HA PHE A 9 -4.649 7.849 4.053 1.00 0.00 H ATOM 144 HB2 PHE A 9 -4.467 10.214 3.334 1.00 0.00 H ATOM 145 HB3 PHE A 9 -3.017 10.379 4.351 1.00 0.00 H ATOM 146 HD2 PHE A 9 -4.206 7.757 1.956 1.00 0.00 H ATOM 147 HE2 PHE A 9 -2.776 6.910 0.073 1.00 0.00 H ATOM 148 HZ PHE A 9 -0.461 7.861 -0.239 1.00 0.00 H ATOM 149 HE1 PHE A 9 0.314 9.675 1.297 1.00 0.00 H ATOM 150 HD1 PHE A 9 -1.129 10.469 3.099 1.00 0.00 H ATOM 151 H PHE A 9 -4.657 9.812 6.385 1.00 0.00 H ATOM 152 N ASP A 10 -2.920 6.570 5.296 1.00 14.82 N ATOM 153 CA ASP A 10 -1.852 5.773 5.904 1.00 14.94 C ATOM 154 C ASP A 10 -0.790 5.539 4.842 1.00 14.08 C ATOM 155 O ASP A 10 -0.963 4.782 3.876 1.00 14.97 O ATOM 156 CB ASP A 10 -2.388 4.440 6.430 1.00 14.38 C ATOM 157 CG ASP A 10 -1.347 3.641 7.221 1.00 18.68 C ATOM 158 OD1 ASP A 10 -0.544 4.259 7.996 1.00 22.99 O ATOM 159 OD2 ASP A 10 -1.328 2.368 7.069 1.00 21.34 O ATOM 160 HA ASP A 10 -1.430 6.306 6.756 1.00 0.00 H ATOM 161 HB2 ASP A 10 -3.239 4.641 7.081 1.00 0.00 H ATOM 162 HB3 ASP A 10 -2.715 3.839 5.582 1.00 0.00 H ATOM 163 H ASP A 10 -3.647 6.082 4.735 1.00 0.00 H ATOM 164 N PRO A 11 0.358 6.222 5.006 1.00 13.75 N ATOM 165 CA PRO A 11 1.384 6.108 3.999 1.00 14.79 C ATOM 166 C PRO A 11 1.999 4.724 3.861 1.00 15.74 C ATOM 167 O PRO A 11 2.238 4.045 4.858 1.00 16.89 O ATOM 168 CB PRO A 11 2.455 7.107 4.445 1.00 15.25 C ATOM 169 CG PRO A 11 2.031 7.690 5.655 1.00 16.06 C ATOM 170 CD PRO A 11 0.732 7.109 6.101 1.00 13.82 C ATOM 171 HA PRO A 11 0.955 6.303 3.016 1.00 0.00 H ATOM 172 HD3 PRO A 11 0.853 6.551 7.030 1.00 0.00 H ATOM 173 HD2 PRO A 11 -0.016 7.890 6.242 1.00 0.00 H ATOM 174 HG3 PRO A 11 1.911 8.764 5.511 1.00 0.00 H ATOM 175 HG2 PRO A 11 2.785 7.509 6.422 1.00 0.00 H ATOM 176 HB2 PRO A 11 3.403 6.591 4.595 1.00 0.00 H ATOM 177 HB3 PRO A 11 2.580 7.879 3.686 1.00 0.00 H ATOM 178 N GLN A 12 2.289 4.351 2.617 1.00 16.18 N ATOM 179 CA GLN A 12 2.824 3.048 2.305 1.00 17.04 C ATOM 180 C GLN A 12 4.225 3.131 1.727 1.00 17.61 C ATOM 181 O GLN A 12 4.943 2.119 1.739 1.00 18.97 O ATOM 182 CB GLN A 12 1.910 2.317 1.321 1.00 18.64 C ATOM 183 CG GLN A 12 0.487 2.118 1.754 1.00 23.33 C ATOM 184 CD GLN A 12 0.374 1.301 3.017 1.00 29.31 C ATOM 185 OE1 GLN A 12 1.057 0.258 3.167 1.00 31.34 O ATOM 186 NE2 GLN A 12 -0.470 1.767 3.953 1.00 32.56 N ATOM 187 HA GLN A 12 2.877 2.492 3.241 1.00 0.00 H ATOM 188 HB2 GLN A 12 1.898 2.888 0.393 1.00 0.00 H ATOM 189 HB3 GLN A 12 2.341 1.333 1.135 1.00 0.00 H ATOM 190 HG2 GLN A 12 0.035 3.094 1.928 1.00 0.00 H ATOM 191 HG3 GLN A 12 -0.052 1.606 0.957 1.00 0.00 H ATOM 192 HE22 GLN A 12 -1.012 2.637 3.777 1.00 0.00 H ATOM 193 HE21 GLN A 12 -0.581 1.258 4.853 1.00 0.00 H ATOM 194 H GLN A 12 2.124 5.024 1.841 1.00 0.00 H ATOM 195 N GLU A 13 4.629 4.275 1.180 1.00 15.48 N ATOM 196 CA GLU A 13 5.921 4.418 0.479 1.00 16.44 C ATOM 197 C GLU A 13 6.622 5.657 0.994 1.00 15.33 C ATOM 198 O GLU A 13 5.967 6.641 1.361 1.00 15.02 O ATOM 199 CB GLU A 13 5.728 4.533 -1.047 1.00 16.80 C ATOM 200 CG GLU A 13 5.016 3.352 -1.619 1.00 18.81 C ATOM 201 CD GLU A 13 4.893 3.330 -3.123 1.00 20.53 C ATOM 202 OE1 GLU A 13 5.143 4.344 -3.795 1.00 22.06 O ATOM 203 OE2 GLU A 13 4.504 2.255 -3.646 1.00 24.32 O ATOM 204 HA GLU A 13 6.521 3.529 0.674 1.00 0.00 H ATOM 205 HB2 GLU A 13 5.147 5.430 -1.260 1.00 0.00 H ATOM 206 HB3 GLU A 13 6.707 4.615 -1.519 1.00 0.00 H ATOM 207 HG2 GLU A 13 5.554 2.455 -1.313 1.00 0.00 H ATOM 208 HG3 GLU A 13 4.010 3.331 -1.200 1.00 0.00 H ATOM 209 H GLU A 13 4.007 5.106 1.249 1.00 0.00 H ATOM 210 N ASP A 14 7.943 5.620 1.031 1.00 14.89 N ATOM 211 CA ASP A 14 8.712 6.796 1.363 1.00 15.85 C ATOM 212 C ASP A 14 8.192 7.979 0.524 1.00 14.20 C ATOM 213 O ASP A 14 8.020 7.850 -0.688 1.00 15.15 O ATOM 214 CB ASP A 14 10.202 6.587 1.048 1.00 17.62 C ATOM 215 CG ASP A 14 10.854 5.494 1.907 1.00 18.96 C ATOM 216 OD1 ASP A 14 10.319 5.119 2.979 1.00 18.58 O ATOM 217 OD2 ASP A 14 11.967 5.038 1.491 1.00 25.26 O ATOM 218 HA ASP A 14 8.604 6.995 2.429 1.00 0.00 H ATOM 219 HB2 ASP A 14 10.299 6.307 -0.001 1.00 0.00 H ATOM 220 HB3 ASP A 14 10.728 7.525 1.223 1.00 0.00 H ATOM 221 H ASP A 14 8.436 4.730 0.818 1.00 0.00 H ATOM 222 N GLY A 15 8.037 9.122 1.151 1.00 15.19 N ATOM 223 CA GLY A 15 7.584 10.292 0.457 1.00 14.36 C ATOM 224 C GLY A 15 6.110 10.549 0.610 1.00 14.48 C ATOM 225 O GLY A 15 5.669 11.683 0.393 1.00 15.82 O ATOM 226 HA3 GLY A 15 7.805 10.171 -0.604 1.00 0.00 H ATOM 227 HA2 GLY A 15 8.127 11.154 0.844 1.00 0.00 H ATOM 228 H GLY A 15 8.246 9.180 2.168 1.00 0.00 H ATOM 229 N GLU A 16 5.371 9.556 1.090 1.00 13.02 N ATOM 230 CA GLU A 16 3.954 9.737 1.358 1.00 11.63 C ATOM 231 C GLU A 16 3.709 10.385 2.740 1.00 12.94 C ATOM 232 O GLU A 16 4.325 10.006 3.770 1.00 13.36 O ATOM 233 CB GLU A 16 3.193 8.390 1.204 1.00 11.16 C ATOM 234 CG GLU A 16 3.171 7.932 -0.247 1.00 10.46 C ATOM 235 CD GLU A 16 2.419 6.658 -0.541 1.00 11.38 C ATOM 236 OE1 GLU A 16 1.851 6.081 0.407 1.00 11.89 O ATOM 237 OE2 GLU A 16 2.422 6.243 -1.726 1.00 13.71 O ATOM 238 HA GLU A 16 3.557 10.431 0.617 1.00 0.00 H ATOM 239 HB2 GLU A 16 3.688 7.631 1.809 1.00 0.00 H ATOM 240 HB3 GLU A 16 2.168 8.519 1.552 1.00 0.00 H ATOM 241 HG2 GLU A 16 2.718 8.728 -0.839 1.00 0.00 H ATOM 242 HG3 GLU A 16 4.204 7.788 -0.564 1.00 0.00 H ATOM 243 H GLU A 16 5.813 8.634 1.277 1.00 0.00 H ATOM 244 N LEU A 17 2.836 11.391 2.770 1.00 11.32 N ATOM 245 CA LEU A 17 2.565 12.164 3.964 1.00 12.01 C ATOM 246 C LEU A 17 1.433 11.524 4.729 1.00 12.75 C ATOM 247 O LEU A 17 0.337 11.349 4.162 1.00 14.80 O ATOM 248 CB LEU A 17 2.156 13.591 3.608 1.00 12.35 C ATOM 249 CG LEU A 17 1.973 14.628 4.686 1.00 12.54 C ATOM 250 CD1 LEU A 17 3.273 14.974 5.392 1.00 13.91 C ATOM 251 CD2 LEU A 17 1.379 15.890 4.025 1.00 13.57 C ATOM 252 HA LEU A 17 3.473 12.189 4.566 1.00 0.00 H ATOM 253 HB2 LEU A 17 2.920 13.975 2.932 1.00 0.00 H ATOM 254 HB3 LEU A 17 1.206 13.520 3.078 1.00 0.00 H ATOM 255 HG LEU A 17 1.307 14.226 5.450 1.00 0.00 H ATOM 256 HD21 LEU A 17 2.064 16.254 3.259 1.00 0.00 H ATOM 257 HD22 LEU A 17 0.420 15.643 3.569 1.00 0.00 H ATOM 258 HD23 LEU A 17 1.234 16.661 4.782 1.00 0.00 H ATOM 259 HD11 LEU A 17 3.683 14.077 5.856 1.00 0.00 H ATOM 260 HD12 LEU A 17 3.985 15.367 4.667 1.00 0.00 H ATOM 261 HD13 LEU A 17 3.080 15.725 6.158 1.00 0.00 H ATOM 262 H LEU A 17 2.326 11.632 1.896 1.00 0.00 H ATOM 263 N GLY A 18 1.662 11.218 6.001 1.00 13.21 N ATOM 264 CA GLY A 18 0.608 10.687 6.840 1.00 13.85 C ATOM 265 C GLY A 18 -0.206 11.764 7.521 1.00 14.16 C ATOM 266 O GLY A 18 0.340 12.749 8.071 1.00 15.23 O ATOM 267 HA3 GLY A 18 1.058 10.056 7.606 1.00 0.00 H ATOM 268 HA2 GLY A 18 -0.059 10.086 6.222 1.00 0.00 H ATOM 269 H GLY A 18 2.612 11.362 6.400 1.00 0.00 H ATOM 270 N PHE A 19 -1.510 11.528 7.546 1.00 13.26 N ATOM 271 CA PHE A 19 -2.464 12.405 8.209 1.00 13.99 C ATOM 272 C PHE A 19 -3.758 11.697 8.521 1.00 13.83 C ATOM 273 O PHE A 19 -4.040 10.630 7.999 1.00 13.84 O ATOM 274 CB PHE A 19 -2.725 13.677 7.443 1.00 13.42 C ATOM 275 CG PHE A 19 -3.108 13.486 6.004 1.00 12.74 C ATOM 276 CD1 PHE A 19 -2.196 13.704 4.991 1.00 14.70 C ATOM 277 CD2 PHE A 19 -4.396 13.099 5.652 1.00 11.94 C ATOM 278 CE1 PHE A 19 -2.571 13.586 3.696 1.00 14.48 C ATOM 279 CE2 PHE A 19 -4.787 12.980 4.355 1.00 13.03 C ATOM 280 CZ PHE A 19 -3.871 13.196 3.361 1.00 13.79 C ATOM 281 HA PHE A 19 -1.996 12.689 9.151 1.00 0.00 H ATOM 282 HB2 PHE A 19 -3.535 14.211 7.940 1.00 0.00 H ATOM 283 HB3 PHE A 19 -1.819 14.282 7.474 1.00 0.00 H ATOM 284 HD2 PHE A 19 -5.116 12.884 6.441 1.00 0.00 H ATOM 285 HE2 PHE A 19 -5.816 12.716 4.110 1.00 0.00 H ATOM 286 HZ PHE A 19 -4.153 13.065 2.316 1.00 0.00 H ATOM 287 HE1 PHE A 19 -1.851 13.797 2.905 1.00 0.00 H ATOM 288 HD1 PHE A 19 -1.168 13.973 5.235 1.00 0.00 H ATOM 289 H PHE A 19 -1.869 10.676 7.069 1.00 0.00 H ATOM 290 N ARG A 20 -4.520 12.314 9.420 1.00 15.52 N ATOM 291 CA ARG A 20 -5.845 11.846 9.762 1.00 15.13 C ATOM 292 C ARG A 20 -6.894 12.774 9.152 1.00 14.86 C ATOM 293 O ARG A 20 -6.651 13.963 8.926 1.00 13.54 O ATOM 294 CB ARG A 20 -6.096 11.891 11.269 1.00 16.46 C ATOM 295 CG ARG A 20 -5.157 11.159 12.097 1.00 18.54 C ATOM 296 CD ARG A 20 -5.654 11.162 13.559 1.00 20.24 C ATOM 297 NE ARG A 20 -4.706 10.487 14.437 1.00 23.75 N ATOM 298 CZ ARG A 20 -3.754 11.085 15.140 1.00 20.63 C ATOM 299 NH1 ARG A 20 -3.618 12.405 15.135 1.00 23.35 N ATOM 300 NH2 ARG A 20 -2.955 10.335 15.887 1.00 27.83 N ATOM 301 HA ARG A 20 -5.914 10.824 9.389 1.00 0.00 H ATOM 302 HB2 ARG A 20 -6.070 12.935 11.580 1.00 0.00 H ATOM 303 HB3 ARG A 20 -7.090 11.483 11.453 1.00 0.00 H ATOM 304 HG2 ARG A 20 -5.081 10.132 11.740 1.00 0.00 H ATOM 305 HG3 ARG A 20 -4.177 11.634 12.044 1.00 0.00 H ATOM 306 HD2 ARG A 20 -6.614 10.649 13.610 1.00 0.00 H ATOM 307 HD3 ARG A 20 -5.776 12.193 13.892 1.00 0.00 H ATOM 308 HE ARG A 20 -4.783 9.453 14.519 1.00 0.00 H ATOM 309 HH12 ARG A 20 -2.864 12.852 15.694 1.00 0.00 H ATOM 310 HH11 ARG A 20 -4.266 12.992 14.572 1.00 0.00 H ATOM 311 HH22 ARG A 20 -2.200 10.779 16.448 1.00 0.00 H ATOM 312 HH21 ARG A 20 -3.083 9.303 15.912 1.00 0.00 H ATOM 313 H ARG A 20 -4.150 13.163 9.894 1.00 0.00 H ATOM 314 N ARG A 21 -8.078 12.217 8.950 1.00 14.09 N ATOM 315 CA ARG A 21 -9.268 13.001 8.571 1.00 14.00 C ATOM 316 C ARG A 21 -9.359 14.247 9.447 1.00 13.16 C ATOM 317 O ARG A 21 -9.275 14.171 10.681 1.00 13.64 O ATOM 318 CB ARG A 21 -10.544 12.173 8.753 1.00 14.26 C ATOM 319 CG ARG A 21 -11.714 12.817 8.064 1.00 15.95 C ATOM 320 CD ARG A 21 -12.996 12.148 8.408 1.00 17.09 C ATOM 321 NE ARG A 21 -13.142 12.124 9.850 1.00 20.51 N ATOM 322 CZ ARG A 21 -13.460 13.197 10.577 1.00 18.51 C ATOM 323 NH1 ARG A 21 -13.749 14.370 10.012 1.00 23.08 N ATOM 324 NH2 ARG A 21 -13.520 13.093 11.895 1.00 19.14 N ATOM 325 HA ARG A 21 -9.174 13.283 7.522 1.00 0.00 H ATOM 326 HB2 ARG A 21 -10.386 11.180 8.333 1.00 0.00 H ATOM 327 HB3 ARG A 21 -10.762 12.085 9.817 1.00 0.00 H ATOM 328 HG2 ARG A 21 -11.770 13.863 8.366 1.00 0.00 H ATOM 329 HG3 ARG A 21 -11.564 12.759 6.986 1.00 0.00 H ATOM 330 HD2 ARG A 21 -12.991 11.128 8.024 1.00 0.00 H ATOM 331 HD3 ARG A 21 -13.826 12.698 7.965 1.00 0.00 H ATOM 332 HE ARG A 21 -12.991 11.222 10.345 1.00 0.00 H ATOM 333 HH12 ARG A 21 -13.993 15.188 10.607 1.00 0.00 H ATOM 334 HH11 ARG A 21 -13.730 14.467 8.977 1.00 0.00 H ATOM 335 HH22 ARG A 21 -13.767 13.923 12.471 1.00 0.00 H ATOM 336 HH21 ARG A 21 -13.320 12.182 12.354 1.00 0.00 H ATOM 337 H ARG A 21 -8.172 11.187 9.063 1.00 0.00 H ATOM 338 N GLY A 22 -9.517 15.397 8.817 1.00 12.70 N ATOM 339 CA GLY A 22 -9.645 16.651 9.520 1.00 13.01 C ATOM 340 C GLY A 22 -8.384 17.457 9.665 1.00 13.88 C ATOM 341 O GLY A 22 -8.426 18.671 10.014 1.00 14.03 O ATOM 342 HA3 GLY A 22 -10.021 16.436 10.520 1.00 0.00 H ATOM 343 HA2 GLY A 22 -10.372 17.262 8.984 1.00 0.00 H ATOM 344 H GLY A 22 -9.550 15.399 7.778 1.00 0.00 H ATOM 345 N ASP A 23 -7.248 16.818 9.493 1.00 13.91 N ATOM 346 CA ASP A 23 -6.006 17.540 9.587 1.00 13.79 C ATOM 347 C ASP A 23 -5.858 18.570 8.490 1.00 14.45 C ATOM 348 O ASP A 23 -6.328 18.415 7.375 1.00 13.52 O ATOM 349 CB ASP A 23 -4.817 16.614 9.505 1.00 14.22 C ATOM 350 CG ASP A 23 -4.641 15.741 10.739 1.00 16.30 C ATOM 351 OD1 ASP A 23 -5.205 16.055 11.819 1.00 17.98 O ATOM 352 OD2 ASP A 23 -3.858 14.763 10.648 1.00 16.56 O ATOM 353 HA ASP A 23 -6.032 18.038 10.556 1.00 0.00 H ATOM 354 HB2 ASP A 23 -4.944 15.965 8.638 1.00 0.00 H ATOM 355 HB3 ASP A 23 -3.918 17.217 9.378 1.00 0.00 H ATOM 356 H ASP A 23 -7.247 15.798 9.290 1.00 0.00 H ATOM 357 N PHE A 24 -5.164 19.645 8.833 1.00 15.69 N ATOM 358 CA PHE A 24 -4.872 20.679 7.857 1.00 15.54 C ATOM 359 C PHE A 24 -3.481 20.476 7.307 1.00 15.53 C ATOM 360 O PHE A 24 -2.547 20.158 8.048 1.00 16.59 O ATOM 361 CB PHE A 24 -4.993 22.075 8.462 1.00 17.75 C ATOM 362 CG PHE A 24 -6.400 22.454 8.811 1.00 18.61 C ATOM 363 CD1 PHE A 24 -7.217 22.997 7.861 1.00 18.38 C ATOM 364 CD2 PHE A 24 -6.914 22.225 10.076 1.00 22.33 C ATOM 365 CE1 PHE A 24 -8.535 23.363 8.153 1.00 20.49 C ATOM 366 CE2 PHE A 24 -8.248 22.552 10.364 1.00 22.06 C ATOM 367 CZ PHE A 24 -9.041 23.144 9.371 1.00 21.39 C ATOM 368 HA PHE A 24 -5.604 20.602 7.053 1.00 0.00 H ATOM 369 HB2 PHE A 24 -4.390 22.112 9.369 1.00 0.00 H ATOM 370 HB3 PHE A 24 -4.609 22.798 7.742 1.00 0.00 H ATOM 371 HD2 PHE A 24 -6.281 21.790 10.850 1.00 0.00 H ATOM 372 HE2 PHE A 24 -8.664 22.348 11.351 1.00 0.00 H ATOM 373 HZ PHE A 24 -10.070 23.426 9.592 1.00 0.00 H ATOM 374 HE1 PHE A 24 -9.152 23.829 7.385 1.00 0.00 H ATOM 375 HD1 PHE A 24 -6.833 23.149 6.852 1.00 0.00 H ATOM 376 H PHE A 24 -4.825 19.749 9.811 1.00 0.00 H ATOM 377 N ILE A 25 -3.362 20.657 6.003 1.00 14.35 N ATOM 378 CA ILE A 25 -2.101 20.453 5.324 1.00 14.79 C ATOM 379 C ILE A 25 -1.777 21.698 4.544 1.00 14.74 C ATOM 380 O ILE A 25 -2.637 22.257 3.834 1.00 14.59 O ATOM 381 CB ILE A 25 -2.225 19.269 4.346 1.00 14.58 C ATOM 382 CG1 ILE A 25 -2.610 18.006 5.101 1.00 14.47 C ATOM 383 CG2 ILE A 25 -0.939 19.072 3.570 1.00 13.57 C ATOM 384 CD1 ILE A 25 -3.482 17.068 4.321 1.00 16.40 C ATOM 385 HA ILE A 25 -1.317 20.240 6.051 1.00 0.00 H ATOM 386 HB ILE A 25 -3.012 19.492 3.626 1.00 0.00 H ATOM 387 HG12 ILE A 25 -1.696 17.478 5.373 1.00 0.00 H ATOM 388 HG13 ILE A 25 -3.143 18.297 6.006 1.00 0.00 H ATOM 389 HD11 ILE A 25 -4.408 17.575 4.050 1.00 0.00 H ATOM 390 HD12 ILE A 25 -2.960 16.755 3.417 1.00 0.00 H ATOM 391 HD13 ILE A 25 -3.710 16.194 4.931 1.00 0.00 H ATOM 392 HG21 ILE A 25 -0.717 19.975 3.001 1.00 0.00 H ATOM 393 HG22 ILE A 25 -0.124 18.869 4.265 1.00 0.00 H ATOM 394 HG23 ILE A 25 -1.054 18.230 2.887 1.00 0.00 H ATOM 395 H ILE A 25 -4.194 20.953 5.453 1.00 0.00 H ATOM 396 N HIS A 26 -0.524 22.117 4.659 1.00 14.07 N ATOM 397 CA HIS A 26 -0.040 23.260 3.949 1.00 15.24 C ATOM 398 C HIS A 26 0.470 22.803 2.610 1.00 14.52 C ATOM 399 O HIS A 26 1.453 22.084 2.552 1.00 12.55 O ATOM 400 CB HIS A 26 1.081 23.904 4.753 1.00 14.78 C ATOM 401 CG HIS A 26 1.568 25.188 4.178 1.00 17.60 C ATOM 402 ND1 HIS A 26 2.817 25.699 4.478 1.00 20.12 N ATOM 403 CD2 HIS A 26 1.005 26.050 3.294 1.00 21.74 C ATOM 404 CE1 HIS A 26 2.998 26.823 3.801 1.00 23.46 C ATOM 405 NE2 HIS A 26 1.908 27.079 3.101 1.00 23.44 N ATOM 406 HA HIS A 26 -0.834 23.993 3.804 1.00 0.00 H ATOM 407 HB2 HIS A 26 0.715 24.095 5.762 1.00 0.00 H ATOM 408 HB3 HIS A 26 1.918 23.207 4.797 1.00 0.00 H ATOM 409 HD2 HIS A 26 0.026 25.950 2.825 1.00 0.00 H ATOM 410 HE1 HIS A 26 3.899 27.436 3.819 1.00 0.00 H ATOM 411 H HIS A 26 0.126 21.599 5.284 1.00 0.00 H ATOM 412 N VAL A 27 -0.171 23.236 1.532 1.00 12.59 N ATOM 413 CA VAL A 27 0.222 22.824 0.194 1.00 13.39 C ATOM 414 C VAL A 27 1.507 23.532 -0.229 1.00 14.01 C ATOM 415 O VAL A 27 1.620 24.751 -0.146 1.00 14.42 O ATOM 416 CB VAL A 27 -0.882 23.096 -0.824 1.00 15.03 C ATOM 417 CG1 VAL A 27 -0.453 22.637 -2.219 1.00 14.57 C ATOM 418 CG2 VAL A 27 -2.179 22.396 -0.402 1.00 15.59 C ATOM 419 HA VAL A 27 0.399 21.749 0.222 1.00 0.00 H ATOM 420 HB VAL A 27 -1.063 24.170 -0.859 1.00 0.00 H ATOM 421 HG11 VAL A 27 0.445 23.178 -2.518 1.00 0.00 H ATOM 422 HG12 VAL A 27 -0.245 21.567 -2.200 1.00 0.00 H ATOM 423 HG13 VAL A 27 -1.254 22.840 -2.929 1.00 0.00 H ATOM 424 HG21 VAL A 27 -2.007 21.321 -0.341 1.00 0.00 H ATOM 425 HG22 VAL A 27 -2.492 22.771 0.572 1.00 0.00 H ATOM 426 HG23 VAL A 27 -2.956 22.600 -1.138 1.00 0.00 H ATOM 427 H VAL A 27 -0.974 23.886 1.647 1.00 0.00 H ATOM 428 N MET A 28 2.483 22.746 -0.649 1.00 12.92 N ATOM 429 CA MET A 28 3.773 23.280 -1.124 1.00 13.36 C ATOM 430 C MET A 28 4.041 23.112 -2.615 1.00 13.50 C ATOM 431 O MET A 28 4.627 24.000 -3.227 1.00 13.90 O ATOM 432 CB MET A 28 4.928 22.693 -0.314 1.00 13.69 C ATOM 433 CG MET A 28 4.800 23.069 1.095 1.00 13.75 C ATOM 434 SD MET A 28 5.896 22.240 2.270 1.00 19.01 S ATOM 435 CE MET A 28 7.342 23.304 2.149 1.00 18.46 C ATOM 436 HA MET A 28 3.701 24.356 -0.966 1.00 0.00 H ATOM 437 HB2 MET A 28 4.913 21.606 -0.400 1.00 0.00 H ATOM 438 HB3 MET A 28 5.872 23.074 -0.704 1.00 0.00 H ATOM 439 HG2 MET A 28 3.774 22.861 1.399 1.00 0.00 H ATOM 440 HG3 MET A 28 4.989 24.140 1.168 1.00 0.00 H ATOM 441 HE1 MET A 28 7.708 23.302 1.122 1.00 0.00 H ATOM 442 HE2 MET A 28 7.069 24.319 2.437 1.00 0.00 H ATOM 443 HE3 MET A 28 8.121 22.933 2.815 1.00 0.00 H ATOM 444 H MET A 28 2.336 21.716 -0.644 1.00 0.00 H ATOM 445 N ASP A 29 3.574 22.023 -3.219 1.00 11.92 N ATOM 446 CA ASP A 29 3.669 21.866 -4.671 1.00 12.44 C ATOM 447 C ASP A 29 2.472 21.069 -5.168 1.00 12.90 C ATOM 448 O ASP A 29 2.356 19.857 -4.942 1.00 13.76 O ATOM 449 CB ASP A 29 4.972 21.222 -5.109 1.00 11.89 C ATOM 450 CG ASP A 29 5.159 21.184 -6.652 1.00 14.21 C ATOM 451 OD1 ASP A 29 4.263 21.642 -7.390 1.00 15.03 O ATOM 452 OD2 ASP A 29 6.231 20.721 -7.131 1.00 16.16 O ATOM 453 HA ASP A 29 3.661 22.861 -5.117 1.00 0.00 H ATOM 454 HB2 ASP A 29 5.798 21.785 -4.675 1.00 0.00 H ATOM 455 HB3 ASP A 29 4.995 20.199 -4.733 1.00 0.00 H ATOM 456 H ASP A 29 3.134 21.271 -2.651 1.00 0.00 H ATOM 457 N ASN A 30 1.536 21.759 -5.798 1.00 12.55 N ATOM 458 CA ASN A 30 0.361 21.075 -6.372 1.00 12.19 C ATOM 459 C ASN A 30 0.453 21.031 -7.915 1.00 12.11 C ATOM 460 O ASN A 30 -0.600 21.034 -8.608 1.00 13.27 O ATOM 461 CB ASN A 30 -0.969 21.691 -5.872 1.00 12.13 C ATOM 462 CG ASN A 30 -1.095 23.162 -6.171 1.00 12.95 C ATOM 463 OD1 ASN A 30 -0.189 23.761 -6.695 1.00 13.72 O ATOM 464 ND2 ASN A 30 -2.280 23.733 -5.907 1.00 13.98 N ATOM 465 HA ASN A 30 0.365 20.044 -6.018 1.00 0.00 H ATOM 466 HB2 ASN A 30 -1.795 21.168 -6.353 1.00 0.00 H ATOM 467 HB3 ASN A 30 -1.031 21.551 -4.793 1.00 0.00 H ATOM 468 HD22 ASN A 30 -3.035 23.179 -5.454 1.00 0.00 H ATOM 469 HD21 ASN A 30 -2.444 24.729 -6.156 1.00 0.00 H ATOM 470 H ASN A 30 1.629 22.791 -5.890 1.00 0.00 H ATOM 471 N SER A 31 1.667 20.956 -8.471 1.00 12.70 N ATOM 472 CA SER A 31 1.835 21.020 -9.927 1.00 13.22 C ATOM 473 C SER A 31 1.278 19.751 -10.568 1.00 13.89 C ATOM 474 O SER A 31 0.784 19.795 -11.688 1.00 14.09 O ATOM 475 CB SER A 31 3.301 21.180 -10.314 1.00 14.51 C ATOM 476 OG SER A 31 3.790 22.441 -9.880 1.00 18.26 O ATOM 477 HA SER A 31 1.289 21.892 -10.288 1.00 0.00 H ATOM 478 HB2 SER A 31 3.397 21.110 -11.398 1.00 0.00 H ATOM 479 HB3 SER A 31 3.885 20.387 -9.847 1.00 0.00 H ATOM 480 HG SER A 31 3.706 22.505 -8.896 1.00 0.00 H ATOM 481 H SER A 31 2.504 20.851 -7.863 1.00 0.00 H ATOM 482 N ASP A 32 1.411 18.616 -9.910 1.00 12.94 N ATOM 483 CA ASP A 32 0.818 17.404 -10.438 1.00 14.20 C ATOM 484 C ASP A 32 -0.661 17.366 -10.168 1.00 14.57 C ATOM 485 O ASP A 32 -1.058 17.542 -9.037 1.00 14.25 O ATOM 486 CB ASP A 32 1.426 16.171 -9.774 1.00 14.39 C ATOM 487 CG ASP A 32 1.042 14.888 -10.473 1.00 14.56 C ATOM 488 OD1 ASP A 32 1.624 14.539 -11.540 1.00 15.51 O ATOM 489 OD2 ASP A 32 0.139 14.219 -9.979 1.00 11.14 O ATOM 490 HA ASP A 32 1.011 17.400 -11.511 1.00 0.00 H ATOM 491 HB2 ASP A 32 2.512 16.266 -9.788 1.00 0.00 H ATOM 492 HB3 ASP A 32 1.080 16.124 -8.741 1.00 0.00 H ATOM 493 H ASP A 32 1.940 18.591 -9.015 1.00 0.00 H ATOM 494 N PRO A 33 -1.458 17.055 -11.185 1.00 16.74 N ATOM 495 CA PRO A 33 -2.914 17.005 -11.005 1.00 16.65 C ATOM 496 C PRO A 33 -3.410 15.908 -10.053 1.00 16.71 C ATOM 497 O PRO A 33 -4.476 16.043 -9.424 1.00 17.44 O ATOM 498 CB PRO A 33 -3.448 16.752 -12.412 1.00 17.43 C ATOM 499 CG PRO A 33 -2.365 16.844 -13.313 1.00 20.04 C ATOM 500 CD PRO A 33 -1.057 16.828 -12.582 1.00 17.01 C ATOM 501 HA PRO A 33 -3.262 17.928 -10.542 1.00 0.00 H ATOM 502 HD3 PRO A 33 -0.556 15.867 -12.695 1.00 0.00 H ATOM 503 HD2 PRO A 33 -0.400 17.623 -12.936 1.00 0.00 H ATOM 504 HG3 PRO A 33 -2.448 17.773 -13.877 1.00 0.00 H ATOM 505 HG2 PRO A 33 -2.400 15.999 -14.001 1.00 0.00 H ATOM 506 HB2 PRO A 33 -3.891 15.758 -12.466 1.00 0.00 H ATOM 507 HB3 PRO A 33 -4.202 17.499 -12.662 1.00 0.00 H ATOM 508 N ASN A 34 -2.637 14.840 -9.920 1.00 14.33 N ATOM 509 CA ASN A 34 -3.077 13.683 -9.147 1.00 13.58 C ATOM 510 C ASN A 34 -2.604 13.626 -7.690 1.00 12.96 C ATOM 511 O ASN A 34 -3.338 13.231 -6.781 1.00 13.53 O ATOM 512 CB ASN A 34 -2.635 12.390 -9.828 1.00 11.96 C ATOM 513 CG ASN A 34 -3.208 12.265 -11.199 1.00 14.59 C ATOM 514 OD1 ASN A 34 -2.505 12.411 -12.209 1.00 15.81 O ATOM 515 ND2 ASN A 34 -4.512 12.007 -11.246 1.00 16.15 N ATOM 516 HA ASN A 34 -4.161 13.793 -9.117 1.00 0.00 H ATOM 517 HB2 ASN A 34 -1.547 12.381 -9.897 1.00 0.00 H ATOM 518 HB3 ASN A 34 -2.967 11.543 -9.228 1.00 0.00 H ATOM 519 HD22 ASN A 34 -5.052 11.894 -10.364 1.00 0.00 H ATOM 520 HD21 ASN A 34 -4.992 11.918 -12.164 1.00 0.00 H ATOM 521 H ASN A 34 -1.701 14.826 -10.374 1.00 0.00 H ATOM 522 N TRP A 35 -1.344 13.983 -7.495 1.00 11.28 N ATOM 523 CA TRP A 35 -0.718 13.894 -6.184 1.00 11.02 C ATOM 524 C TRP A 35 -0.150 15.231 -5.793 1.00 10.57 C ATOM 525 O TRP A 35 0.709 15.758 -6.502 1.00 12.49 O ATOM 526 CB TRP A 35 0.418 12.868 -6.226 1.00 11.55 C ATOM 527 CG TRP A 35 -0.031 11.423 -6.283 1.00 10.75 C ATOM 528 CD1 TRP A 35 -0.550 10.731 -7.346 1.00 11.63 C ATOM 529 CD2 TRP A 35 -0.051 10.549 -5.187 1.00 10.11 C ATOM 530 NE1 TRP A 35 -0.867 9.460 -6.965 1.00 11.38 N ATOM 531 CE2 TRP A 35 -0.609 9.322 -5.627 1.00 11.17 C ATOM 532 CE3 TRP A 35 0.327 10.678 -3.843 1.00 13.60 C ATOM 533 CZ2 TRP A 35 -0.727 8.222 -4.794 1.00 11.30 C ATOM 534 CZ3 TRP A 35 0.186 9.589 -3.009 1.00 11.97 C ATOM 535 CH2 TRP A 35 -0.344 8.366 -3.481 1.00 10.97 C ATOM 536 HA TRP A 35 -1.469 13.589 -5.456 1.00 0.00 H ATOM 537 HB2 TRP A 35 1.025 13.070 -7.109 1.00 0.00 H ATOM 538 HB3 TRP A 35 1.026 12.999 -5.331 1.00 0.00 H ATOM 539 HE1 TRP A 35 -1.243 8.717 -7.588 1.00 0.00 H ATOM 540 HD1 TRP A 35 -0.689 11.136 -8.348 1.00 0.00 H ATOM 541 HZ2 TRP A 35 -1.111 7.273 -5.167 1.00 0.00 H ATOM 542 HH2 TRP A 35 -0.450 7.526 -2.795 1.00 0.00 H ATOM 543 HZ3 TRP A 35 0.489 9.673 -1.965 1.00 0.00 H ATOM 544 HE3 TRP A 35 0.724 11.620 -3.465 1.00 0.00 H ATOM 545 H TRP A 35 -0.787 14.336 -8.299 1.00 0.00 H ATOM 546 N TRP A 36 -0.608 15.787 -4.681 1.00 11.49 N ATOM 547 CA TRP A 36 -0.067 17.050 -4.204 1.00 12.15 C ATOM 548 C TRP A 36 1.001 16.799 -3.171 1.00 12.62 C ATOM 549 O TRP A 36 1.076 15.721 -2.569 1.00 12.80 O ATOM 550 CB TRP A 36 -1.190 17.919 -3.653 1.00 12.12 C ATOM 551 CG TRP A 36 -2.093 18.450 -4.712 1.00 12.19 C ATOM 552 CD1 TRP A 36 -1.980 18.280 -6.081 1.00 13.18 C ATOM 553 CD2 TRP A 36 -3.202 19.318 -4.505 1.00 12.59 C ATOM 554 NE1 TRP A 36 -2.969 18.982 -6.727 1.00 12.70 N ATOM 555 CE2 TRP A 36 -3.742 19.623 -5.782 1.00 12.35 C ATOM 556 CE3 TRP A 36 -3.791 19.872 -3.374 1.00 14.39 C ATOM 557 CZ2 TRP A 36 -4.891 20.430 -5.944 1.00 12.66 C ATOM 558 CZ3 TRP A 36 -4.939 20.700 -3.542 1.00 16.52 C ATOM 559 CH2 TRP A 36 -5.455 20.956 -4.834 1.00 15.91 C ATOM 560 HA TRP A 36 0.395 17.586 -5.033 1.00 0.00 H ATOM 561 HB2 TRP A 36 -1.782 17.322 -2.959 1.00 0.00 H ATOM 562 HB3 TRP A 36 -0.748 18.761 -3.120 1.00 0.00 H ATOM 563 HE1 TRP A 36 -3.111 19.023 -7.756 1.00 0.00 H ATOM 564 HD1 TRP A 36 -1.218 17.677 -6.575 1.00 0.00 H ATOM 565 HZ2 TRP A 36 -5.309 20.622 -6.932 1.00 0.00 H ATOM 566 HH2 TRP A 36 -6.332 21.595 -4.937 1.00 0.00 H ATOM 567 HZ3 TRP A 36 -5.422 21.139 -2.669 1.00 0.00 H ATOM 568 HE3 TRP A 36 -3.384 19.678 -2.382 1.00 0.00 H ATOM 569 H TRP A 36 -1.363 15.315 -4.143 1.00 0.00 H ATOM 570 N LYS A 37 1.864 17.808 -2.999 1.00 12.26 N ATOM 571 CA LYS A 37 2.900 17.750 -1.980 1.00 13.14 C ATOM 572 C LYS A 37 2.679 18.889 -1.007 1.00 12.35 C ATOM 573 O LYS A 37 2.309 20.008 -1.415 1.00 13.08 O ATOM 574 CB LYS A 37 4.274 17.889 -2.615 1.00 14.30 C ATOM 575 CG LYS A 37 4.610 16.721 -3.568 1.00 14.92 C ATOM 576 CD LYS A 37 5.597 17.186 -4.627 1.00 15.08 C ATOM 577 CE LYS A 37 6.198 15.997 -5.411 1.00 16.12 C ATOM 578 NZ LYS A 37 6.800 16.507 -6.692 1.00 15.52 N ATOM 579 HA LYS A 37 2.850 16.791 -1.464 1.00 0.00 H ATOM 580 HB2 LYS A 37 4.305 18.821 -3.180 1.00 0.00 H ATOM 581 HB3 LYS A 37 5.023 17.920 -1.824 1.00 0.00 H ATOM 582 HG2 LYS A 37 5.050 15.903 -2.997 1.00 0.00 H ATOM 583 HG3 LYS A 37 3.697 16.374 -4.052 1.00 0.00 H ATOM 584 HD2 LYS A 37 5.082 17.845 -5.325 1.00 0.00 H ATOM 585 HD3 LYS A 37 6.405 17.733 -4.141 1.00 0.00 H ATOM 586 HE2 LYS A 37 5.414 15.275 -5.638 1.00 0.00 H ATOM 587 HE3 LYS A 37 6.970 15.516 -4.810 1.00 0.00 H ATOM 588 HZ1 LYS A 37 6.061 16.966 -7.262 1.00 0.00 H ATOM 589 HZ2 LYS A 37 7.547 17.196 -6.472 1.00 0.00 H ATOM 590 HZ3 LYS A 37 7.206 15.711 -7.224 1.00 0.00 H ATOM 591 H LYS A 37 1.792 18.650 -3.606 1.00 0.00 H ATOM 592 N GLY A 38 2.936 18.612 0.274 1.00 12.01 N ATOM 593 CA GLY A 38 2.732 19.625 1.300 1.00 11.91 C ATOM 594 C GLY A 38 3.275 19.185 2.631 1.00 12.50 C ATOM 595 O GLY A 38 3.990 18.208 2.734 1.00 11.74 O ATOM 596 HA3 GLY A 38 1.664 19.817 1.400 1.00 0.00 H ATOM 597 HA2 GLY A 38 3.238 20.542 0.997 1.00 0.00 H ATOM 598 H GLY A 38 3.283 17.669 0.540 1.00 0.00 H ATOM 599 N ALA A 39 2.890 19.921 3.665 1.00 12.88 N ATOM 600 CA ALA A 39 3.403 19.677 4.988 1.00 13.38 C ATOM 601 C ALA A 39 2.306 19.481 6.004 1.00 13.44 C ATOM 602 O ALA A 39 1.304 20.230 6.036 1.00 13.91 O ATOM 603 CB ALA A 39 4.318 20.844 5.372 1.00 13.62 C ATOM 604 HA ALA A 39 3.969 18.745 4.982 1.00 0.00 H ATOM 605 HB1 ALA A 39 5.139 20.910 4.658 1.00 0.00 H ATOM 606 HB2 ALA A 39 3.747 21.772 5.357 1.00 0.00 H ATOM 607 HB3 ALA A 39 4.717 20.677 6.373 1.00 0.00 H ATOM 608 H ALA A 39 2.204 20.689 3.517 1.00 0.00 H ATOM 609 N CYS A 40 2.506 18.503 6.878 1.00 13.36 N ATOM 610 CA CYS A 40 1.591 18.236 8.015 1.00 14.33 C ATOM 611 C CYS A 40 2.414 17.604 9.126 1.00 14.25 C ATOM 612 O CYS A 40 3.252 16.744 8.820 1.00 14.35 O ATOM 613 CB CYS A 40 0.464 17.286 7.618 1.00 13.73 C ATOM 614 SG CYS A 40 -1.025 17.251 8.745 1.00 14.76 S ATOM 615 HA CYS A 40 1.133 19.171 8.337 1.00 0.00 H ATOM 616 HB2 CYS A 40 0.877 16.278 7.581 1.00 0.00 H ATOM 617 HB3 CYS A 40 0.122 17.574 6.624 1.00 0.00 H ATOM 618 HG CYS A 40 -1.589 18.509 8.798 1.00 0.00 H ATOM 619 H CYS A 40 3.342 17.896 6.761 1.00 0.00 H ATOM 620 N HIS A 41 2.151 17.946 10.363 1.00 15.30 N ATOM 621 CA HIS A 41 2.828 17.400 11.515 1.00 16.15 C ATOM 622 C HIS A 41 4.299 17.452 11.393 1.00 16.67 C ATOM 623 O HIS A 41 4.964 16.538 11.745 1.00 19.05 O ATOM 624 CB HIS A 41 2.408 15.966 11.746 1.00 16.91 C ATOM 625 CG HIS A 41 0.939 15.792 11.888 1.00 17.29 C ATOM 626 ND1 HIS A 41 0.245 16.317 12.937 1.00 19.48 N ATOM 627 CD2 HIS A 41 0.033 15.175 11.106 1.00 18.17 C ATOM 628 CE1 HIS A 41 -1.033 16.052 12.791 1.00 19.18 C ATOM 629 NE2 HIS A 41 -1.188 15.353 11.695 1.00 15.77 N ATOM 630 HA HIS A 41 2.538 18.022 12.362 1.00 0.00 H ATOM 631 HB2 HIS A 41 2.746 15.367 10.900 1.00 0.00 H ATOM 632 HB3 HIS A 41 2.887 15.609 12.657 1.00 0.00 H ATOM 633 HD2 HIS A 41 0.235 14.636 10.180 1.00 0.00 H ATOM 634 HE1 HIS A 41 -1.830 16.362 13.468 1.00 0.00 H ATOM 635 H HIS A 41 1.408 18.655 10.525 1.00 0.00 H ATOM 636 N GLY A 42 4.808 18.517 10.855 1.00 15.22 N ATOM 637 CA GLY A 42 6.238 18.669 10.824 1.00 16.65 C ATOM 638 C GLY A 42 7.045 17.814 9.874 1.00 17.25 C ATOM 639 O GLY A 42 8.193 17.620 10.034 1.00 18.54 O ATOM 640 HA3 GLY A 42 6.603 18.462 11.830 1.00 0.00 H ATOM 641 HA2 GLY A 42 6.444 19.709 10.571 1.00 0.00 H ATOM 642 H GLY A 42 4.191 19.251 10.452 1.00 0.00 H ATOM 643 N GLN A 43 6.384 17.359 8.832 1.00 18.44 N ATOM 644 CA GLN A 43 6.999 16.643 7.715 1.00 17.83 C ATOM 645 C GLN A 43 6.474 17.209 6.405 1.00 17.20 C ATOM 646 O GLN A 43 5.459 17.762 6.387 1.00 15.99 O ATOM 647 CB GLN A 43 6.576 15.190 7.690 1.00 18.55 C ATOM 648 CG GLN A 43 7.145 14.319 8.728 1.00 20.35 C ATOM 649 CD GLN A 43 8.500 13.871 8.363 1.00 23.27 C ATOM 650 OE1 GLN A 43 9.047 14.345 7.394 1.00 26.14 O ATOM 651 NE2 GLN A 43 9.022 12.958 9.064 1.00 17.12 N ATOM 652 HA GLN A 43 8.078 16.744 7.833 1.00 0.00 H ATOM 653 HB2 GLN A 43 5.491 15.160 7.791 1.00 0.00 H ATOM 654 HB3 GLN A 43 6.861 14.779 6.721 1.00 0.00 H ATOM 655 HG2 GLN A 43 7.193 14.870 9.668 1.00 0.00 H ATOM 656 HG3 GLN A 43 6.503 13.447 8.852 1.00 0.00 H ATOM 657 HE22 GLN A 43 8.513 12.581 9.889 1.00 0.00 H ATOM 658 HE21 GLN A 43 9.960 12.584 8.816 1.00 0.00 H ATOM 659 H GLN A 43 5.357 17.519 8.800 1.00 0.00 H ATOM 660 N THR A 44 7.240 17.017 5.331 1.00 17.41 N ATOM 661 CA THR A 44 6.743 17.141 3.954 1.00 15.97 C ATOM 662 C THR A 44 6.508 15.752 3.321 1.00 15.66 C ATOM 663 O THR A 44 7.094 14.727 3.711 1.00 15.30 O ATOM 664 CB THR A 44 7.664 17.986 3.041 1.00 16.54 C ATOM 665 OG1 THR A 44 8.827 17.223 2.661 1.00 16.14 O ATOM 666 CG2 THR A 44 8.129 19.260 3.748 1.00 15.92 C ATOM 667 HA THR A 44 5.794 17.673 4.030 1.00 0.00 H ATOM 668 HB THR A 44 7.086 18.257 2.157 1.00 0.00 H ATOM 669 HG1 THR A 44 9.406 17.775 2.078 1.00 0.00 H ATOM 670 HG23 THR A 44 7.260 19.849 4.042 1.00 0.00 H ATOM 671 HG21 THR A 44 8.705 18.993 4.634 1.00 0.00 H ATOM 672 HG22 THR A 44 8.752 19.843 3.070 1.00 0.00 H ATOM 673 H THR A 44 8.239 16.767 5.475 1.00 0.00 H ATOM 674 N GLY A 45 5.608 15.728 2.340 1.00 14.17 N ATOM 675 CA GLY A 45 5.345 14.521 1.611 1.00 13.35 C ATOM 676 C GLY A 45 4.200 14.742 0.644 1.00 13.32 C ATOM 677 O GLY A 45 3.683 15.868 0.515 1.00 12.87 O ATOM 678 HA3 GLY A 45 5.081 13.727 2.309 1.00 0.00 H ATOM 679 HA2 GLY A 45 6.237 14.232 1.055 1.00 0.00 H ATOM 680 H GLY A 45 5.089 16.596 2.099 1.00 0.00 H ATOM 681 N MET A 46 3.858 13.655 -0.066 1.00 12.74 N ATOM 682 CA MET A 46 2.855 13.707 -1.119 1.00 12.00 C ATOM 683 C MET A 46 1.680 12.839 -0.738 1.00 11.00 C ATOM 684 O MET A 46 1.754 11.900 0.064 1.00 12.12 O ATOM 685 CB MET A 46 3.401 13.327 -2.484 1.00 12.49 C ATOM 686 CG MET A 46 3.858 11.938 -2.619 1.00 11.44 C ATOM 687 SD MET A 46 4.536 11.667 -4.295 1.00 17.37 S ATOM 688 CE MET A 46 6.134 12.365 -4.038 1.00 18.22 C ATOM 689 HA MET A 46 2.529 14.743 -1.212 1.00 0.00 H ATOM 690 HB2 MET A 46 2.614 13.495 -3.219 1.00 0.00 H ATOM 691 HB3 MET A 46 4.245 13.981 -2.702 1.00 0.00 H ATOM 692 HG2 MET A 46 3.018 11.263 -2.455 1.00 0.00 H ATOM 693 HG3 MET A 46 4.633 11.738 -1.879 1.00 0.00 H ATOM 694 HE1 MET A 46 6.030 13.411 -3.751 1.00 0.00 H ATOM 695 HE2 MET A 46 6.645 11.819 -3.245 1.00 0.00 H ATOM 696 HE3 MET A 46 6.712 12.295 -4.959 1.00 0.00 H ATOM 697 H MET A 46 4.324 12.749 0.143 1.00 0.00 H ATOM 698 N PHE A 47 0.570 13.163 -1.361 1.00 10.46 N ATOM 699 CA PHE A 47 -0.690 12.549 -1.014 1.00 11.56 C ATOM 700 C PHE A 47 -1.651 12.798 -2.171 1.00 12.08 C ATOM 701 O PHE A 47 -1.458 13.703 -2.956 1.00 11.94 O ATOM 702 CB PHE A 47 -1.231 13.133 0.280 1.00 12.60 C ATOM 703 CG PHE A 47 -1.332 14.636 0.258 1.00 11.60 C ATOM 704 CD1 PHE A 47 -2.463 15.275 -0.265 1.00 12.27 C ATOM 705 CD2 PHE A 47 -0.300 15.426 0.694 1.00 12.27 C ATOM 706 CE1 PHE A 47 -2.538 16.649 -0.308 1.00 11.27 C ATOM 707 CE2 PHE A 47 -0.373 16.808 0.616 1.00 12.00 C ATOM 708 CZ PHE A 47 -1.515 17.423 0.121 1.00 12.56 C ATOM 709 HA PHE A 47 -0.565 11.478 -0.852 1.00 0.00 H ATOM 710 HB2 PHE A 47 -2.225 12.722 0.457 1.00 0.00 H ATOM 711 HB3 PHE A 47 -0.568 12.842 1.095 1.00 0.00 H ATOM 712 HD2 PHE A 47 0.593 14.959 1.109 1.00 0.00 H ATOM 713 HE2 PHE A 47 0.470 17.415 0.945 1.00 0.00 H ATOM 714 HZ PHE A 47 -1.586 18.510 0.079 1.00 0.00 H ATOM 715 HE1 PHE A 47 -3.440 17.123 -0.696 1.00 0.00 H ATOM 716 HD1 PHE A 47 -3.293 14.678 -0.642 1.00 0.00 H ATOM 717 H PHE A 47 0.599 13.875 -2.118 1.00 0.00 H ATOM 718 N PRO A 48 -2.687 11.957 -2.302 1.00 12.46 N ATOM 719 CA PRO A 48 -3.576 12.204 -3.421 1.00 11.43 C ATOM 720 C PRO A 48 -4.391 13.467 -3.258 1.00 11.31 C ATOM 721 O PRO A 48 -4.905 13.703 -2.190 1.00 10.80 O ATOM 722 CB PRO A 48 -4.505 10.980 -3.391 1.00 12.23 C ATOM 723 CG PRO A 48 -3.733 9.974 -2.588 1.00 12.68 C ATOM 724 CD PRO A 48 -3.022 10.730 -1.579 1.00 12.45 C ATOM 725 HA PRO A 48 -3.026 12.340 -4.352 1.00 0.00 H ATOM 726 HD3 PRO A 48 -3.657 10.938 -0.718 1.00 0.00 H ATOM 727 HD2 PRO A 48 -2.125 10.206 -1.249 1.00 0.00 H ATOM 728 HG3 PRO A 48 -3.030 9.439 -3.226 1.00 0.00 H ATOM 729 HG2 PRO A 48 -4.412 9.261 -2.120 1.00 0.00 H ATOM 730 HB2 PRO A 48 -5.452 11.221 -2.908 1.00 0.00 H ATOM 731 HB3 PRO A 48 -4.696 10.611 -4.399 1.00 0.00 H ATOM 732 N ARG A 49 -4.502 14.236 -4.328 1.00 11.43 N ATOM 733 CA ARG A 49 -5.364 15.420 -4.372 1.00 11.60 C ATOM 734 C ARG A 49 -6.766 15.110 -3.865 1.00 12.11 C ATOM 735 O ARG A 49 -7.377 15.939 -3.184 1.00 14.84 O ATOM 736 CB ARG A 49 -5.452 16.014 -5.786 1.00 12.60 C ATOM 737 CG ARG A 49 -6.379 17.206 -5.886 1.00 13.17 C ATOM 738 CD ARG A 49 -7.803 16.865 -6.318 1.00 14.90 C ATOM 739 NE ARG A 49 -8.660 18.078 -6.342 1.00 16.95 N ATOM 740 CZ ARG A 49 -9.227 18.636 -5.275 1.00 18.16 C ATOM 741 NH1 ARG A 49 -10.002 19.716 -5.438 1.00 18.34 N ATOM 742 NH2 ARG A 49 -9.039 18.138 -4.061 1.00 16.45 N ATOM 743 HA ARG A 49 -4.904 16.158 -3.714 1.00 0.00 H ATOM 744 HB2 ARG A 49 -4.454 16.327 -6.091 1.00 0.00 H ATOM 745 HB3 ARG A 49 -5.812 15.240 -6.464 1.00 0.00 H ATOM 746 HG2 ARG A 49 -6.425 17.685 -4.908 1.00 0.00 H ATOM 747 HG3 ARG A 49 -5.960 17.903 -6.612 1.00 0.00 H ATOM 748 HD2 ARG A 49 -8.225 16.145 -5.617 1.00 0.00 H ATOM 749 HD3 ARG A 49 -7.777 16.427 -7.316 1.00 0.00 H ATOM 750 HE ARG A 49 -8.830 18.526 -7.265 1.00 0.00 H ATOM 751 HH12 ARG A 49 -10.452 20.163 -4.613 1.00 0.00 H ATOM 752 HH11 ARG A 49 -10.154 20.108 -6.389 1.00 0.00 H ATOM 753 HH22 ARG A 49 -9.490 18.588 -3.239 1.00 0.00 H ATOM 754 HH21 ARG A 49 -8.440 17.298 -3.931 1.00 0.00 H ATOM 755 H ARG A 49 -3.953 13.989 -5.176 1.00 0.00 H ATOM 756 N ASN A 50 -7.281 13.936 -4.219 1.00 11.54 N ATOM 757 CA ASN A 50 -8.679 13.664 -3.901 1.00 13.19 C ATOM 758 C ASN A 50 -8.875 13.146 -2.466 1.00 13.55 C ATOM 759 O ASN A 50 -10.008 12.717 -2.098 1.00 14.26 O ATOM 760 CB ASN A 50 -9.353 12.773 -4.934 1.00 13.78 C ATOM 761 CG ASN A 50 -8.682 11.421 -5.101 1.00 13.17 C ATOM 762 OD1 ASN A 50 -7.834 11.028 -4.274 1.00 14.77 O ATOM 763 ND2 ASN A 50 -9.062 10.696 -6.168 1.00 15.17 N ATOM 764 HA ASN A 50 -9.186 14.627 -3.948 1.00 0.00 H ATOM 765 HB2 ASN A 50 -10.386 12.610 -4.627 1.00 0.00 H ATOM 766 HB3 ASN A 50 -9.338 13.287 -5.895 1.00 0.00 H ATOM 767 HD22 ASN A 50 -9.774 11.073 -6.826 1.00 0.00 H ATOM 768 HD21 ASN A 50 -8.644 9.758 -6.335 1.00 0.00 H ATOM 769 H ASN A 50 -6.700 13.228 -4.711 1.00 0.00 H ATOM 770 N TYR A 51 -7.802 13.187 -1.652 1.00 12.40 N ATOM 771 CA TYR A 51 -7.932 12.919 -0.227 1.00 12.41 C ATOM 772 C TYR A 51 -8.138 14.190 0.587 1.00 12.66 C ATOM 773 O TYR A 51 -8.296 14.122 1.830 1.00 11.64 O ATOM 774 CB TYR A 51 -6.756 12.094 0.327 1.00 12.21 C ATOM 775 CG TYR A 51 -6.967 10.608 0.246 1.00 12.19 C ATOM 776 CD1 TYR A 51 -6.983 9.840 1.403 1.00 11.55 C ATOM 777 CD2 TYR A 51 -7.156 9.993 -0.977 1.00 11.04 C ATOM 778 CE1 TYR A 51 -7.184 8.478 1.358 1.00 13.20 C ATOM 779 CE2 TYR A 51 -7.366 8.645 -1.036 1.00 12.52 C ATOM 780 CZ TYR A 51 -7.393 7.891 0.140 1.00 14.05 C ATOM 781 OH TYR A 51 -7.567 6.514 0.063 1.00 15.00 O ATOM 782 HA TYR A 51 -8.832 12.314 -0.121 1.00 0.00 H ATOM 783 HB3 TYR A 51 -6.609 12.364 1.373 1.00 0.00 H ATOM 784 HB2 TYR A 51 -5.861 12.346 -0.242 1.00 0.00 H ATOM 785 HD2 TYR A 51 -7.137 10.583 -1.893 1.00 0.00 H ATOM 786 HE2 TYR A 51 -7.512 8.158 -2.000 1.00 0.00 H ATOM 787 HE1 TYR A 51 -7.177 7.882 2.271 1.00 0.00 H ATOM 788 HD1 TYR A 51 -6.833 10.325 2.367 1.00 0.00 H ATOM 789 HH TYR A 51 -8.432 6.316 -0.376 1.00 0.00 H ATOM 790 H TYR A 51 -6.867 13.413 -2.048 1.00 0.00 H ATOM 791 N VAL A 52 -8.109 15.334 -0.098 1.00 12.22 N ATOM 792 CA VAL A 52 -8.272 16.597 0.562 1.00 12.65 C ATOM 793 C VAL A 52 -9.235 17.533 -0.115 1.00 12.41 C ATOM 794 O VAL A 52 -9.576 17.368 -1.303 1.00 13.38 O ATOM 795 CB VAL A 52 -6.945 17.322 0.685 1.00 11.78 C ATOM 796 CG1 VAL A 52 -5.872 16.383 1.281 1.00 12.95 C ATOM 797 CG2 VAL A 52 -6.508 17.819 -0.687 1.00 15.62 C ATOM 798 HA VAL A 52 -8.682 16.338 1.538 1.00 0.00 H ATOM 799 HB VAL A 52 -7.065 18.174 1.354 1.00 0.00 H ATOM 800 HG11 VAL A 52 -6.190 16.052 2.270 1.00 0.00 H ATOM 801 HG12 VAL A 52 -5.746 15.518 0.630 1.00 0.00 H ATOM 802 HG13 VAL A 52 -4.926 16.919 1.362 1.00 0.00 H ATOM 803 HG21 VAL A 52 -6.397 16.970 -1.361 1.00 0.00 H ATOM 804 HG22 VAL A 52 -7.260 18.502 -1.081 1.00 0.00 H ATOM 805 HG23 VAL A 52 -5.555 18.340 -0.597 1.00 0.00 H ATOM 806 H VAL A 52 -7.966 15.310 -1.128 1.00 0.00 H ATOM 807 N THR A 53 -9.618 18.554 0.638 1.00 13.39 N ATOM 808 CA THR A 53 -10.352 19.693 0.063 1.00 13.63 C ATOM 809 C THR A 53 -9.631 20.996 0.390 1.00 14.20 C ATOM 810 O THR A 53 -9.091 21.206 1.501 1.00 14.57 O ATOM 811 CB THR A 53 -11.782 19.790 0.636 1.00 14.81 C ATOM 812 OG1 THR A 53 -12.433 20.938 0.053 1.00 17.87 O ATOM 813 CG2 THR A 53 -11.775 19.985 2.127 1.00 14.51 C ATOM 814 HA THR A 53 -10.402 19.534 -1.014 1.00 0.00 H ATOM 815 HB THR A 53 -12.300 18.860 0.403 1.00 0.00 H ATOM 816 HG1 THR A 53 -11.922 21.756 0.279 1.00 0.00 H ATOM 817 HG23 THR A 53 -11.289 19.133 2.601 1.00 0.00 H ATOM 818 HG21 THR A 53 -11.230 20.897 2.370 1.00 0.00 H ATOM 819 HG22 THR A 53 -12.801 20.066 2.486 1.00 0.00 H ATOM 820 H THR A 53 -9.396 18.550 1.654 1.00 0.00 H ATOM 821 N ALA A 54 -9.670 21.933 -0.551 1.00 14.24 N ATOM 822 CA ALA A 54 -9.195 23.281 -0.246 1.00 14.59 C ATOM 823 C ALA A 54 -10.003 23.865 0.900 1.00 15.11 C ATOM 824 O ALA A 54 -11.123 23.434 1.174 1.00 14.91 O ATOM 825 CB ALA A 54 -9.254 24.175 -1.494 1.00 14.81 C ATOM 826 HA ALA A 54 -8.151 23.230 0.065 1.00 0.00 H ATOM 827 HB1 ALA A 54 -8.625 23.748 -2.275 1.00 0.00 H ATOM 828 HB2 ALA A 54 -10.283 24.236 -1.847 1.00 0.00 H ATOM 829 HB3 ALA A 54 -8.896 25.173 -1.242 1.00 0.00 H ATOM 830 H ALA A 54 -10.036 21.709 -1.498 1.00 0.00 H ATOM 831 N VAL A 55 -9.413 24.764 1.645 1.00 15.11 N ATOM 832 CA VAL A 55 -10.124 25.445 2.701 1.00 17.42 C ATOM 833 C VAL A 55 -9.822 26.930 2.736 1.00 18.48 C ATOM 834 O VAL A 55 -8.920 27.394 2.036 1.00 19.70 O ATOM 835 CB VAL A 55 -9.838 24.804 4.075 1.00 17.88 C ATOM 836 CG1 VAL A 55 -10.465 23.397 4.131 1.00 18.60 C ATOM 837 CG2 VAL A 55 -8.311 24.856 4.429 1.00 18.62 C ATOM 838 HA VAL A 55 -11.186 25.333 2.480 1.00 0.00 H ATOM 839 HB VAL A 55 -10.316 25.386 4.863 1.00 0.00 H ATOM 840 HG11 VAL A 55 -11.542 23.475 3.984 1.00 0.00 H ATOM 841 HG12 VAL A 55 -10.034 22.777 3.345 1.00 0.00 H ATOM 842 HG13 VAL A 55 -10.261 22.948 5.103 1.00 0.00 H ATOM 843 HG21 VAL A 55 -7.745 24.314 3.671 1.00 0.00 H ATOM 844 HG22 VAL A 55 -7.981 25.894 4.457 1.00 0.00 H ATOM 845 HG23 VAL A 55 -8.149 24.395 5.404 1.00 0.00 H ATOM 846 H VAL A 55 -8.413 24.992 1.473 1.00 0.00 H ATOM 847 N ASN A 56 -10.611 27.644 3.538 1.00 19.34 N ATOM 848 CA ASN A 56 -10.537 29.103 3.730 1.00 20.89 C ATOM 849 C ASN A 56 -10.345 29.471 5.207 1.00 21.94 C ATOM 850 O ASN A 56 -9.334 29.110 5.806 1.00 24.67 O ATOM 851 CB ASN A 56 -11.837 29.743 3.309 1.00 20.43 C ATOM 852 CG ASN A 56 -11.804 31.225 3.475 1.00 22.29 C ATOM 853 OD1 ASN A 56 -10.842 31.861 3.075 1.00 26.76 O ATOM 854 ND2 ASN A 56 -12.851 31.788 4.049 1.00 25.59 N ATOM 855 HA ASN A 56 -9.693 29.453 3.136 1.00 0.00 H ATOM 856 HB2 ASN A 56 -12.023 29.509 2.261 1.00 0.00 H ATOM 857 HB3 ASN A 56 -12.644 29.337 3.919 1.00 0.00 H ATOM 858 HD22 ASN A 56 -13.646 31.200 4.372 1.00 0.00 H ATOM 859 HD21 ASN A 56 -12.881 32.820 4.178 1.00 0.00 H ATOM 860 H ASN A 56 -11.339 27.129 4.073 1.00 0.00 H TER 861 ASN A 56 HETATM 862 O HOH 1 -13.813 8.707 6.851 1.00 32.58 O HETATM 863 O HOH 2 -14.551 10.936 5.550 1.00 16.24 O HETATM 864 O HOH 3 -10.999 8.290 7.178 1.00 26.19 O HETATM 865 O HOH 4 -4.691 5.019 3.579 1.00 27.89 O HETATM 866 O HOH 5 -2.627 4.175 1.454 1.00 30.60 O HETATM 867 O HOH 6 2.257 3.862 7.618 1.00 15.80 O HETATM 868 O HOH 7 5.582 16.654 -10.803 1.00 25.60 O HETATM 869 O HOH 8 9.011 3.132 0.122 1.00 29.65 O HETATM 870 O HOH 9 10.898 5.878 5.484 1.00 19.39 O HETATM 871 O HOH 10 6.439 8.860 -2.629 1.00 16.69 O HETATM 872 O HOH 11 6.838 10.173 3.872 1.00 26.67 O HETATM 873 O HOH 12 4.452 11.839 7.229 1.00 21.79 O HETATM 874 O HOH 13 -3.253 8.083 9.146 1.00 24.70 O HETATM 875 O HOH 14 -12.723 9.987 12.250 1.00 20.73 O HETATM 876 O HOH 15 -3.891 19.818 11.405 1.00 24.64 O HETATM 877 O HOH 16 3.490 26.735 0.164 1.00 27.23 O HETATM 878 O HOH 17 3.000 24.333 -6.910 1.00 22.44 O HETATM 879 O HOH 18 8.004 18.946 -6.231 1.00 14.75 O HETATM 880 O HOH 19 -3.099 20.389 -9.466 1.00 21.38 O HETATM 881 O HOH 20 1.281 24.477 -8.970 1.00 21.69 O HETATM 882 O HOH 21 4.495 24.944 -10.744 1.00 28.82 O HETATM 883 O HOH 22 4.024 15.212 -12.420 1.00 27.18 O HETATM 884 O HOH 23 -6.103 12.530 -6.665 1.00 16.37 O HETATM 885 O HOH 24 -3.321 13.154 -14.599 1.00 27.37 O HETATM 886 O HOH 25 2.319 18.014 -7.104 1.00 13.16 O HETATM 887 O HOH 26 4.777 16.924 -8.239 1.00 18.46 O HETATM 888 O HOH 27 3.044 13.931 8.685 1.00 23.66 O HETATM 889 O HOH 28 9.508 12.346 4.815 1.00 29.68 O HETATM 890 O HOH 29 6.606 12.259 5.124 1.00 28.76 O HETATM 891 O HOH 30 -6.404 8.731 -4.407 1.00 16.36 O HETATM 892 O HOH 31 -10.792 21.340 -3.017 1.00 17.47 O HETATM 893 O HOH 32 -19.434 4.103 0.050 1.00 37.37 O HETATM 894 O HOH 33 -14.765 9.010 -2.150 1.00 25.93 O HETATM 895 O HOH 34 -8.962 7.785 -7.077 1.00 19.93 O HETATM 896 O HOH 35 -6.327 2.161 -2.749 1.00 26.75 O HETATM 897 O HOH 36 -4.323 8.597 -6.134 1.00 15.97 O HETATM 898 O HOH 37 -5.976 2.482 -8.244 1.00 24.79 O HETATM 899 O HOH 38 -5.557 10.290 -8.710 1.00 6.96 O HETATM 900 O HOH 39 -1.796 1.990 -7.108 1.00 28.96 O HETATM 901 O HOH 40 -3.412 2.034 -0.723 1.00 33.13 O HETATM 902 O HOH 41 3.790 8.866 -12.954 1.00 28.45 O HETATM 903 O HOH 42 7.622 15.073 -10.955 1.00 25.74 O HETATM 904 N ILE A 43 -19.879 6.307 2.295 1.00 0.24 N HETATM 905 CA ILE A 43 -18.616 7.098 2.344 1.00 0.07 C HETATM 906 C ILE A 43 -17.427 6.179 2.383 1.00 0.23 C HETATM 907 O ILE A 43 -17.388 5.276 3.191 1.00 -0.39 O HETATM 908 N ILE A 43 -16.468 6.398 1.497 1.00 -0.26 N HETATM 909 CA ILE A 43 -15.299 5.530 1.438 1.00 0.13 C HETATM 910 C ILE A 43 -14.133 6.221 0.776 1.00 0.21 C HETATM 911 O ILE A 43 -14.321 6.894 -0.239 1.00 -0.39 O HETATM 912 N ILE A 43 -12.923 6.044 1.323 1.00 -0.25 N HETATM 913 CA ILE A 43 -11.777 6.701 0.703 1.00 0.13 C HETATM 914 C ILE A 43 -11.591 6.272 -0.732 1.00 0.21 C HETATM 915 O ILE A 43 -11.815 5.119 -1.053 1.00 -0.39 O HETATM 916 N ILE A 43 -11.205 7.186 -1.614 1.00 -0.25 N HETATM 917 CA ILE A 43 -10.925 6.813 -3.011 1.00 0.13 C HETATM 918 C ILE A 43 -9.776 5.837 -3.196 1.00 0.21 C HETATM 919 O ILE A 43 -8.914 5.757 -2.366 1.00 -0.39 O HETATM 920 N ILE A 43 -9.754 5.101 -4.309 1.00 -0.25 N HETATM 921 CA ILE A 43 -8.601 4.232 -4.533 1.00 0.13 C HETATM 922 C ILE A 43 -7.397 5.113 -4.742 1.00 0.20 C HETATM 923 O ILE A 43 -7.532 6.192 -5.304 1.00 -0.39 O HETATM 924 N ILE A 43 -6.239 4.648 -4.271 1.00 -0.26 N HETATM 925 CA ILE A 43 -4.969 5.353 -4.382 1.00 0.13 C HETATM 926 C ILE A 43 -4.244 4.841 -5.639 1.00 0.20 C HETATM 927 O ILE A 43 -4.037 3.618 -5.798 1.00 -0.39 O HETATM 928 N ILE A 43 -3.877 5.778 -6.504 1.00 -0.26 N HETATM 929 CA ILE A 43 -3.385 5.471 -7.838 1.00 0.15 C HETATM 930 C ILE A 43 -1.907 5.749 -7.892 1.00 0.21 C HETATM 931 O ILE A 43 -1.454 6.803 -8.347 1.00 -0.39 O HETATM 932 N ILE A 43 -1.117 4.782 -7.414 1.00 -0.26 N HETATM 933 CA ILE A 43 0.303 5.038 -7.227 1.00 0.13 C HETATM 934 C ILE A 43 1.110 5.081 -8.533 1.00 0.20 C HETATM 935 O ILE A 43 2.185 5.679 -8.563 1.00 -0.39 O HETATM 936 N ILE A 43 0.571 4.556 -9.641 1.00 -0.26 N HETATM 937 CA ILE A 43 1.301 4.626 -10.894 1.00 0.15 C HETATM 938 C ILE A 43 1.298 6.050 -11.434 1.00 0.21 C HETATM 939 O ILE A 43 2.078 6.379 -12.317 1.00 -0.39 O HETATM 940 N ILE A 43 0.457 6.907 -10.866 1.00 -0.26 N HETATM 941 CA ILE A 43 0.388 8.306 -11.293 1.00 0.13 C HETATM 942 C ILE A 43 1.260 9.247 -10.444 1.00 0.20 C HETATM 943 O ILE A 43 1.246 10.491 -10.624 1.00 -0.39 O HETATM 944 N ILE A 43 2.053 8.668 -9.539 1.00 -0.26 N HETATM 945 CA ILE A 43 2.829 9.509 -8.619 1.00 0.13 C HETATM 946 C ILE A 43 3.897 10.247 -9.361 1.00 0.21 C HETATM 947 O ILE A 43 4.537 9.695 -10.252 1.00 -0.39 O HETATM 948 N ILE A 43 4.111 11.517 -8.996 1.00 -0.25 N HETATM 949 CA ILE A 43 5.055 12.375 -9.729 1.00 0.13 C HETATM 950 C ILE A 43 6.510 12.071 -9.456 1.00 0.20 C HETATM 951 O ILE A 43 7.384 12.614 -10.144 1.00 -0.39 O HETATM 952 N ILE A 43 6.804 11.234 -8.461 1.00 -0.26 N HETATM 953 CA ILE A 43 8.175 10.776 -8.268 1.00 0.14 C HETATM 954 C ILE A 43 8.475 9.545 -9.126 1.00 0.21 C HETATM 955 O ILE A 43 9.613 9.063 -9.098 1.00 -0.39 O HETATM 956 N ILE A 43 7.473 9.054 -9.888 1.00 -0.26 N HETATM 957 CA ILE A 43 7.654 8.009 -10.939 1.00 0.11 C HETATM 958 C ILE A 43 7.824 8.643 -12.322 1.00 0.12 C HETATM 959 O ILE A 43 8.448 9.710 -12.444 1.00 -0.37 O HETATM 960 H114 ILE A 43 7.398 8.158 -13.199 1.00 0.14 H HETATM 961 CB ILE A 43 6.461 7.047 -11.013 1.00 -0.01 C HETATM 962 CG ILE A 43 6.526 5.780 -10.198 1.00 -0.02 C HETATM 963 CD ILE A 43 5.839 5.905 -8.880 1.00 0.06 C HETATM 964 NE ILE A 43 5.282 4.641 -8.375 1.00 -0.27 N HETATM 965 CZ ILE A 43 5.034 4.366 -7.098 1.00 0.29 C HETATM 966 NH1 ILE A 43 5.331 5.275 -6.168 1.00 -0.28 N HETATM 967 H122 ILE A 43 5.144 5.076 -5.175 1.00 0.26 H HETATM 968 H123 ILE A 43 5.747 6.176 -6.443 1.00 0.26 H HETATM 969 NH2 ILE A 43 4.531 3.158 -6.720 1.00 -0.28 N HETATM 970 H124 ILE A 43 4.299 2.451 -7.432 1.00 0.26 H HETATM 971 H125 ILE A 43 4.382 2.951 -5.722 1.00 0.26 H HETATM 972 H121 ILE A 43 5.066 3.909 -9.067 1.00 0.26 H HETATM 973 H119 ILE A 43 5.017 6.628 -8.985 1.00 0.07 H HETATM 974 H120 ILE A 43 6.566 6.281 -8.145 1.00 0.07 H HETATM 975 H117 ILE A 43 7.582 5.529 -10.021 1.00 0.03 H HETATM 976 H118 ILE A 43 6.048 4.970 -10.768 1.00 0.03 H HETATM 977 H115 ILE A 43 6.341 6.753 -12.066 1.00 0.03 H HETATM 978 H116 ILE A 43 5.571 7.603 -10.684 1.00 0.03 H HETATM 979 H113 ILE A 43 8.559 7.433 -10.695 1.00 0.08 H HETATM 980 H112 ILE A 43 6.552 9.413 -9.739 1.00 0.19 H HETATM 981 CB ILE A 43 8.471 10.552 -6.784 1.00 0.04 C HETATM 982 CG ILE A 43 7.568 9.547 -6.145 1.00 0.04 C HETATM 983 OD1 ILE A 43 7.840 9.237 -4.978 1.00 -0.57 O HETATM 984 OD2 ILE A 43 6.589 9.053 -6.778 1.00 -0.57 O HETATM 985 H110 ILE A 43 8.355 11.510 -6.256 1.00 0.05 H HETATM 986 H111 ILE A 43 9.509 10.202 -6.684 1.00 0.05 H HETATM 987 H109 ILE A 43 8.842 11.579 -8.613 1.00 0.08 H HETATM 988 H108 ILE A 43 6.082 10.919 -7.845 1.00 0.19 H HETATM 989 CB ILE A 43 4.666 13.779 -9.271 1.00 -0.01 C HETATM 990 CG ILE A 43 4.049 13.558 -7.915 1.00 -0.03 C HETATM 991 CD ILE A 43 3.359 12.249 -7.969 1.00 0.04 C HETATM 992 H106 ILE A 43 3.413 11.734 -6.998 1.00 0.05 H HETATM 993 H107 ILE A 43 2.306 12.370 -8.262 1.00 0.05 H HETATM 994 H104 ILE A 43 3.328 14.358 -7.692 1.00 0.03 H HETATM 995 H105 ILE A 43 4.830 13.543 -7.141 1.00 0.03 H HETATM 996 H102 ILE A 43 3.939 14.229 -9.963 1.00 0.03 H HETATM 997 H103 ILE A 43 5.552 14.427 -9.197 1.00 0.03 H HETATM 998 H101 ILE A 43 4.886 12.270 -10.811 1.00 0.08 H HETATM 999 CB ILE A 43 3.453 8.685 -7.483 1.00 -0.01 C HETATM 1000 CG ILE A 43 2.445 8.260 -6.433 1.00 -0.04 C HETATM 1001 CD ILE A 43 2.985 7.328 -5.369 1.00 -0.01 C HETATM 1002 CE ILE A 43 3.886 8.030 -4.442 1.00 -0.04 C HETATM 1003 NZ ILE A 43 4.418 7.120 -3.471 1.00 0.22 N HETATM 1004 H98 ILE A 43 5.032 7.617 -2.845 1.00 0.20 H HETATM 1005 H99 ILE A 43 4.934 6.392 -3.940 1.00 0.20 H HETATM 1006 H100 ILE A 43 3.662 6.710 -2.945 1.00 0.20 H HETATM 1007 H96 ILE A 43 3.327 8.824 -3.925 1.00 0.08 H HETATM 1008 H97 ILE A 43 4.715 8.476 -5.011 1.00 0.08 H HETATM 1009 H94 ILE A 43 3.539 6.512 -5.856 1.00 0.03 H HETATM 1010 H95 ILE A 43 2.142 6.910 -4.800 1.00 0.03 H HETATM 1011 H92 ILE A 43 1.615 7.750 -6.944 1.00 0.03 H HETATM 1012 H93 ILE A 43 2.069 9.166 -5.935 1.00 0.03 H HETATM 1013 H90 ILE A 43 4.230 9.292 -6.996 1.00 0.03 H HETATM 1014 H91 ILE A 43 3.910 7.782 -7.915 1.00 0.03 H HETATM 1015 H89 ILE A 43 2.145 10.245 -8.172 1.00 0.08 H HETATM 1016 H88 ILE A 43 2.118 7.671 -9.488 1.00 0.19 H HETATM 1017 CB ILE A 43 -1.049 8.809 -11.270 1.00 -0.01 C HETATM 1018 CG ILE A 43 -2.033 8.060 -12.188 1.00 -0.04 C HETATM 1019 CD1 ILE A 43 -3.400 8.721 -12.107 1.00 -0.06 C HETATM 1020 H82 ILE A 43 -4.105 8.188 -12.762 1.00 0.02 H HETATM 1021 H83 ILE A 43 -3.320 9.769 -12.431 1.00 0.02 H HETATM 1022 H84 ILE A 43 -3.764 8.684 -11.070 1.00 0.02 H HETATM 1023 CD2 ILE A 43 -1.499 7.973 -13.617 1.00 -0.06 C HETATM 1024 H85 ILE A 43 -0.512 7.488 -13.611 1.00 0.02 H HETATM 1025 H86 ILE A 43 -1.407 8.986 -14.036 1.00 0.02 H HETATM 1026 H87 ILE A 43 -2.194 7.383 -14.233 1.00 0.02 H HETATM 1027 H81 ILE A 43 -2.135 7.031 -11.812 1.00 0.03 H HETATM 1028 H79 ILE A 43 -1.042 9.866 -11.573 1.00 0.03 H HETATM 1029 H80 ILE A 43 -1.420 8.726 -10.238 1.00 0.03 H HETATM 1030 H78 ILE A 43 0.754 8.352 -12.329 1.00 0.08 H HETATM 1031 H77 ILE A 43 -0.142 6.590 -10.131 1.00 0.19 H HETATM 1032 CB ILE A 43 0.730 3.674 -11.917 1.00 0.08 C HETATM 1033 CG ILE A 43 0.984 2.251 -11.601 1.00 0.18 C HETATM 1034 OD1 ILE A 43 2.070 1.854 -11.134 1.00 -0.40 O HETATM 1035 ND2 ILE A 43 0.025 1.433 -11.949 1.00 -0.30 N HETATM 1036 H75 ILE A 43 0.115 0.453 -11.772 1.00 0.18 H HETATM 1037 H76 ILE A 43 -0.798 1.788 -12.392 1.00 0.18 H HETATM 1038 H73 ILE A 43 1.181 3.900 -12.894 1.00 0.06 H HETATM 1039 H74 ILE A 43 -0.357 3.831 -11.970 1.00 0.06 H HETATM 1040 H72 ILE A 43 2.343 4.333 -10.699 1.00 0.08 H HETATM 1041 H71 ILE A 43 -0.328 4.119 -9.605 1.00 0.19 H HETATM 1042 CB ILE A 43 0.923 4.054 -6.227 1.00 -0.01 C HETATM 1043 CG ILE A 43 0.452 4.316 -4.820 1.00 -0.02 C HETATM 1044 CD ILE A 43 1.210 3.487 -3.754 1.00 0.06 C HETATM 1045 NE ILE A 43 0.959 4.066 -2.426 1.00 -0.27 N HETATM 1046 CZ ILE A 43 -0.119 3.818 -1.690 1.00 0.29 C HETATM 1047 NH1 ILE A 43 -0.275 4.460 -0.588 1.00 -0.28 N HETATM 1048 H67 ILE A 43 -1.103 4.283 -0.002 1.00 0.26 H HETATM 1049 H68 ILE A 43 0.428 5.151 -0.291 1.00 0.26 H HETATM 1050 NH2 ILE A 43 -1.069 2.961 -2.060 1.00 -0.28 N HETATM 1051 H69 ILE A 43 -0.972 2.432 -2.938 1.00 0.26 H HETATM 1052 H70 ILE A 43 -1.901 2.827 -1.468 1.00 0.26 H HETATM 1053 H66 ILE A 43 1.667 4.707 -2.040 1.00 0.26 H HETATM 1054 H64 ILE A 43 2.289 3.510 -3.968 1.00 0.07 H HETATM 1055 H65 ILE A 43 0.854 2.446 -3.775 1.00 0.07 H HETATM 1056 H62 ILE A 43 -0.618 4.068 -4.758 1.00 0.03 H HETATM 1057 H63 ILE A 43 0.595 5.384 -4.598 1.00 0.03 H HETATM 1058 H60 ILE A 43 2.018 4.154 -6.261 1.00 0.03 H HETATM 1059 H61 ILE A 43 0.640 3.030 -6.513 1.00 0.03 H HETATM 1060 H59 ILE A 43 0.381 6.040 -6.780 1.00 0.08 H HETATM 1061 H58 ILE A 43 -1.500 3.887 -7.186 1.00 0.19 H HETATM 1062 CB ILE A 43 -4.159 6.327 -8.850 1.00 0.08 C HETATM 1063 CG ILE A 43 -5.647 6.132 -8.729 1.00 0.18 C HETATM 1064 OD1 ILE A 43 -6.104 4.988 -8.599 1.00 -0.40 O HETATM 1065 ND2 ILE A 43 -6.403 7.266 -8.674 1.00 -0.30 N HETATM 1066 H56 ILE A 43 -7.398 7.200 -8.594 1.00 0.18 H HETATM 1067 H57 ILE A 43 -5.963 8.163 -8.714 1.00 0.18 H HETATM 1068 H54 ILE A 43 -3.845 6.047 -9.866 1.00 0.06 H HETATM 1069 H55 ILE A 43 -3.924 7.387 -8.673 1.00 0.06 H HETATM 1070 H53 ILE A 43 -3.558 4.407 -8.060 1.00 0.08 H HETATM 1071 H52 ILE A 43 -3.942 6.737 -6.227 1.00 0.19 H HETATM 1072 CB ILE A 43 -4.105 5.152 -3.124 1.00 -0.01 C HETATM 1073 CG1 ILE A 43 -2.779 5.894 -3.233 1.00 -0.06 C HETATM 1074 H46 ILE A 43 -2.190 5.728 -2.319 1.00 0.02 H HETATM 1075 H47 ILE A 43 -2.970 6.970 -3.356 1.00 0.02 H HETATM 1076 H48 ILE A 43 -2.220 5.519 -4.103 1.00 0.02 H HETATM 1077 CG2 ILE A 43 -4.905 5.571 -1.842 1.00 -0.06 C HETATM 1078 H49 ILE A 43 -5.852 5.013 -1.802 1.00 0.02 H HETATM 1079 H50 ILE A 43 -5.116 6.650 -1.878 1.00 0.02 H HETATM 1080 H51 ILE A 43 -4.308 5.343 -0.947 1.00 0.02 H HETATM 1081 H45 ILE A 43 -3.877 4.079 -3.041 1.00 0.03 H HETATM 1082 H44 ILE A 43 -5.167 6.429 -4.497 1.00 0.08 H HETATM 1083 H43 ILE A 43 -6.243 3.759 -3.813 1.00 0.19 H HETATM 1084 CB ILE A 43 -8.965 3.483 -5.831 1.00 -0.01 C HETATM 1085 CG ILE A 43 -10.038 4.264 -6.441 1.00 -0.03 C HETATM 1086 CD ILE A 43 -10.768 4.989 -5.376 1.00 0.04 C HETATM 1087 H41 ILE A 43 -11.092 5.982 -5.722 1.00 0.05 H HETATM 1088 H42 ILE A 43 -11.643 4.417 -5.034 1.00 0.05 H HETATM 1089 H39 ILE A 43 -10.729 3.592 -6.971 1.00 0.03 H HETATM 1090 H40 ILE A 43 -9.611 4.986 -7.153 1.00 0.03 H HETATM 1091 H37 ILE A 43 -9.312 2.464 -5.603 1.00 0.03 H HETATM 1092 H38 ILE A 43 -8.096 3.433 -6.503 1.00 0.03 H HETATM 1093 H36 ILE A 43 -8.435 3.537 -3.697 1.00 0.08 H HETATM 1094 CB ILE A 43 -10.523 8.141 -3.652 1.00 -0.01 C HETATM 1095 CG ILE A 43 -10.997 9.191 -2.780 1.00 -0.03 C HETATM 1096 CD ILE A 43 -11.085 8.639 -1.399 1.00 0.04 C HETATM 1097 H34 ILE A 43 -10.179 8.877 -0.822 1.00 0.05 H HETATM 1098 H35 ILE A 43 -11.968 9.033 -0.874 1.00 0.05 H HETATM 1099 H32 ILE A 43 -11.990 9.530 -3.110 1.00 0.03 H HETATM 1100 H33 ILE A 43 -10.295 10.037 -2.799 1.00 0.03 H HETATM 1101 H30 ILE A 43 -10.986 8.237 -4.645 1.00 0.03 H HETATM 1102 H31 ILE A 43 -9.429 8.197 -3.751 1.00 0.03 H HETATM 1103 H29 ILE A 43 -11.830 6.397 -3.479 1.00 0.08 H HETATM 1104 CB ILE A 43 -10.583 6.247 1.558 1.00 -0.01 C HETATM 1105 CG ILE A 43 -11.137 5.841 2.861 1.00 -0.03 C HETATM 1106 CD ILE A 43 -12.550 5.326 2.561 1.00 0.04 C HETATM 1107 H27 ILE A 43 -12.546 4.238 2.399 1.00 0.05 H HETATM 1108 H28 ILE A 43 -13.241 5.572 3.381 1.00 0.05 H HETATM 1109 H25 ILE A 43 -11.178 6.700 3.546 1.00 0.03 H HETATM 1110 H26 ILE A 43 -10.524 5.045 3.308 1.00 0.03 H HETATM 1111 H23 ILE A 43 -9.871 7.075 1.688 1.00 0.03 H HETATM 1112 H24 ILE A 43 -10.073 5.398 1.080 1.00 0.03 H HETATM 1113 H22 ILE A 43 -11.892 7.794 0.742 1.00 0.08 H HETATM 1114 CB ILE A 43 -15.600 4.298 0.619 1.00 0.00 C HETATM 1115 CG ILE A 43 -14.544 3.264 0.770 1.00 0.04 C HETATM 1116 CD ILE A 43 -14.699 2.120 -0.211 1.00 0.17 C HETATM 1117 OE1 ILE A 43 -15.687 2.031 -0.960 1.00 -0.40 O HETATM 1118 NE2 ILE A 43 -13.698 1.247 -0.233 1.00 -0.30 N HETATM 1119 H20 ILE A 43 -13.730 0.465 -0.856 1.00 0.18 H HETATM 1120 H21 ILE A 43 -12.912 1.372 0.373 1.00 0.18 H HETATM 1121 H18 ILE A 43 -14.591 2.860 1.792 1.00 0.05 H HETATM 1122 H19 ILE A 43 -13.564 3.736 0.608 1.00 0.05 H HETATM 1123 H16 ILE A 43 -15.670 4.583 -0.441 1.00 0.03 H HETATM 1124 H17 ILE A 43 -16.561 3.877 0.950 1.00 0.03 H HETATM 1125 H15 ILE A 43 -15.021 5.238 2.461 1.00 0.08 H HETATM 1126 H14 ILE A 43 -16.547 7.167 0.862 1.00 0.19 H HETATM 1127 CB ILE A 43 -18.567 8.022 3.558 1.00 0.02 C HETATM 1128 CG1 ILE A 43 -19.705 9.046 3.454 1.00 -0.05 C HETATM 1129 CD1 ILE A 43 -19.568 10.205 4.340 1.00 -0.06 C HETATM 1130 H11 ILE A 43 -20.425 10.880 4.196 1.00 0.02 H HETATM 1131 H12 ILE A 43 -18.636 10.740 4.103 1.00 0.02 H HETATM 1132 H13 ILE A 43 -19.540 9.866 5.386 1.00 0.02 H HETATM 1133 H6 ILE A 43 -20.648 8.536 3.700 1.00 0.03 H HETATM 1134 H7 ILE A 43 -19.745 9.410 2.417 1.00 0.03 H HETATM 1135 CG2 ILE A 43 -17.201 8.699 3.661 1.00 -0.06 C HETATM 1136 H8 ILE A 43 -16.416 7.932 3.733 1.00 0.02 H HETATM 1137 H9 ILE A 43 -17.174 9.336 4.557 1.00 0.02 H HETATM 1138 H10 ILE A 43 -17.029 9.316 2.767 1.00 0.02 H HETATM 1139 H5 ILE A 43 -18.721 7.421 4.466 1.00 0.04 H HETATM 1140 H4 ILE A 43 -18.560 7.714 1.434 1.00 0.11 H HETATM 1141 H1 ILE A 43 -19.871 5.712 1.481 1.00 0.20 H HETATM 1142 H2 ILE A 43 -20.667 6.934 2.245 1.00 0.20 H HETATM 1143 H3 ILE A 43 -19.953 5.740 3.125 1.00 0.20 H CONECT 1 2 14 15 16 CONECT 14 1 CONECT 15 1 CONECT 16 1 CONECT 904 905 1141 1142 1143 CONECT 905 904 906 1127 1140 CONECT 906 905 907 908 CONECT 907 906 CONECT 908 906 909 1126 CONECT 909 908 910 1114 1125 CONECT 910 909 911 912 CONECT 911 910 CONECT 912 910 913 1106 CONECT 913 912 914 1104 1113 CONECT 914 913 915 916 CONECT 915 914 CONECT 916 914 917 1096 CONECT 917 916 918 1094 1103 CONECT 918 917 919 920 CONECT 919 918 CONECT 920 918 921 1086 CONECT 921 920 922 1084 1093 CONECT 922 921 923 924 CONECT 923 922 CONECT 924 922 925 1083 CONECT 925 924 926 1072 1082 CONECT 926 925 927 928 CONECT 927 926 CONECT 928 926 929 1071 CONECT 929 928 930 1062 1070 CONECT 930 929 931 932 CONECT 931 930 CONECT 932 930 933 1061 CONECT 933 932 934 1042 1060 CONECT 934 933 935 936 CONECT 935 934 CONECT 936 934 937 1041 CONECT 937 936 938 1032 1040 CONECT 938 937 939 940 CONECT 939 938 CONECT 940 938 941 1031 CONECT 941 940 942 1017 1030 CONECT 942 941 943 944 CONECT 943 942 CONECT 944 942 945 1016 CONECT 945 944 946 999 1015 CONECT 946 945 947 948 CONECT 947 946 CONECT 948 946 949 991 CONECT 949 948 950 989 998 CONECT 950 949 951 952 CONECT 951 950 CONECT 952 950 953 988 CONECT 953 952 954 981 987 CONECT 954 953 955 956 CONECT 955 954 CONECT 956 954 957 980 CONECT 957 956 958 961 979 CONECT 958 957 959 960 CONECT 959 958 CONECT 960 958 CONECT 961 957 962 977 978 CONECT 962 961 963 975 976 CONECT 963 962 964 973 974 CONECT 964 963 965 972 CONECT 965 964 966 969 CONECT 966 965 967 968 CONECT 967 966 CONECT 968 966 CONECT 969 965 970 971 CONECT 970 969 CONECT 971 969 CONECT 972 964 CONECT 973 963 CONECT 974 963 CONECT 975 962 CONECT 976 962 CONECT 977 961 CONECT 978 961 CONECT 979 957 CONECT 980 956 CONECT 981 953 982 985 986 CONECT 982 981 983 984 CONECT 983 982 CONECT 984 982 CONECT 985 981 CONECT 986 981 CONECT 987 953 CONECT 988 952 CONECT 989 949 990 996 997 CONECT 990 989 991 994 995 CONECT 991 948 990 992 993 CONECT 992 991 CONECT 993 991 CONECT 994 990 CONECT 995 990 CONECT 996 989 CONECT 997 989 CONECT 998 949 CONECT 999 945 1000 1013 1014 CONECT 1000 999 1001 1011 1012 CONECT 1001 1000 1002 1009 1010 CONECT 1002 1001 1003 1007 1008 CONECT 1003 1002 1004 1005 1006 CONECT 1004 1003 CONECT 1005 1003 CONECT 1006 1003 CONECT 1007 1002 CONECT 1008 1002 CONECT 1009 1001 CONECT 1010 1001 CONECT 1011 1000 CONECT 1012 1000 CONECT 1013 999 CONECT 1014 999 CONECT 1015 945 CONECT 1016 944 CONECT 1017 941 1018 1028 1029 CONECT 1018 1017 1019 1023 1027 CONECT 1019 1018 1020 1021 1022 CONECT 1020 1019 CONECT 1021 1019 CONECT 1022 1019 CONECT 1023 1018 1024 1025 1026 CONECT 1024 1023 CONECT 1025 1023 CONECT 1026 1023 CONECT 1027 1018 CONECT 1028 1017 CONECT 1029 1017 CONECT 1030 941 CONECT 1031 940 CONECT 1032 937 1033 1038 1039 CONECT 1033 1032 1034 1035 CONECT 1034 1033 CONECT 1035 1033 1036 1037 CONECT 1036 1035 CONECT 1037 1035 CONECT 1038 1032 CONECT 1039 1032 CONECT 1040 937 CONECT 1041 936 CONECT 1042 933 1043 1058 1059 CONECT 1043 1042 1044 1056 1057 CONECT 1044 1043 1045 1054 1055 CONECT 1045 1044 1046 1053 CONECT 1046 1045 1047 1050 CONECT 1047 1046 1048 1049 CONECT 1048 1047 CONECT 1049 1047 CONECT 1050 1046 1051 1052 CONECT 1051 1050 CONECT 1052 1050 CONECT 1053 1045 CONECT 1054 1044 CONECT 1055 1044 CONECT 1056 1043 CONECT 1057 1043 CONECT 1058 1042 CONECT 1059 1042 CONECT 1060 933 CONECT 1061 932 CONECT 1062 929 1063 1068 1069 CONECT 1063 1062 1064 1065 CONECT 1064 1063 CONECT 1065 1063 1066 1067 CONECT 1066 1065 CONECT 1067 1065 CONECT 1068 1062 CONECT 1069 1062 CONECT 1070 929 CONECT 1071 928 CONECT 1072 925 1073 1077 1081 CONECT 1073 1072 1074 1075 1076 CONECT 1074 1073 CONECT 1075 1073 CONECT 1076 1073 CONECT 1077 1072 1078 1079 1080 CONECT 1078 1077 CONECT 1079 1077 CONECT 1080 1077 CONECT 1081 1072 CONECT 1082 925 CONECT 1083 924 CONECT 1084 921 1085 1091 1092 CONECT 1085 1084 1086 1089 1090 CONECT 1086 920 1085 1087 1088 CONECT 1087 1086 CONECT 1088 1086 CONECT 1089 1085 CONECT 1090 1085 CONECT 1091 1084 CONECT 1092 1084 CONECT 1093 921 CONECT 1094 917 1095 1101 1102 CONECT 1095 1094 1096 1099 1100 CONECT 1096 916 1095 1097 1098 CONECT 1097 1096 CONECT 1098 1096 CONECT 1099 1095 CONECT 1100 1095 CONECT 1101 1094 CONECT 1102 1094 CONECT 1103 917 CONECT 1104 913 1105 1111 1112 CONECT 1105 1104 1106 1109 1110 CONECT 1106 912 1105 1107 1108 CONECT 1107 1106 CONECT 1108 1106 CONECT 1109 1105 CONECT 1110 1105 CONECT 1111 1104 CONECT 1112 1104 CONECT 1113 913 CONECT 1114 909 1115 1123 1124 CONECT 1115 1114 1116 1121 1122 CONECT 1116 1115 1117 1118 CONECT 1117 1116 CONECT 1118 1116 1119 1120 CONECT 1119 1118 CONECT 1120 1118 CONECT 1121 1115 CONECT 1122 1115 CONECT 1123 1114 CONECT 1124 1114 CONECT 1125 909 CONECT 1126 908 CONECT 1127 905 1128 1135 1139 CONECT 1128 1127 1129 1133 1134 CONECT 1129 1128 1130 1131 1132 CONECT 1130 1129 CONECT 1131 1129 CONECT 1132 1129 CONECT 1133 1128 CONECT 1134 1128 CONECT 1135 1127 1136 1137 1138 CONECT 1136 1135 CONECT 1137 1135 CONECT 1138 1135 CONECT 1139 1127 CONECT 1140 905 CONECT 1141 904 CONECT 1142 904 CONECT 1143 904 MASTER 0 0 0 0 0 0 0 0 1142 1 244 5 END
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5h5r
RCSB PDB
PDBbind
15-mer
5ix1
RCSB PDB
PDBbind
15-mer
5izu
RCSB PDB
PDBbind
15-mer
5j19
RCSB PDB
PDBbind
15-mer
5j9k
RCSB PDB
PDBbind
15-mer
5jlz
RCSB PDB
PDBbind
15-mer
5ksu
RCSB PDB
PDBbind
15-mer
5ksv
RCSB PDB
PDBbind
15-mer
5kzp
RCSB PDB
PDBbind
15-mer
5lax
RCSB PDB
PDBbind
15-mer
5mlo
RCSB PDB
PDBbind
15-mer
5o45
RCSB PDB
PDBbind
15-mer
5svz
RCSB PDB
PDBbind
15-mer
5t1i
RCSB PDB
PDBbind
15-mer
5twg
RCSB PDB
PDBbind
15-mer
5u66
RCSB PDB
PDBbind
15-mer
5ul6
RCSB PDB
PDBbind
15-mer
5uwj
RCSB PDB
PDBbind
15-mer
5v4b
RCSB PDB
PDBbind
15-mer
5vb9
RCSB PDB
PDBbind
15-mer
5vzy
RCSB PDB
PDBbind
15-mer
5wir
RCSB PDB
PDBbind
15-mer
5ypo
RCSB PDB
PDBbind
15-mer
5znp
RCSB PDB
PDBbind
15-mer
5zuj
RCSB PDB
PDBbind
15-mer
6atv
RCSB PDB
PDBbind
15-mer
6b5m
RCSB PDB
PDBbind
15-mer
6b5o
RCSB PDB
PDBbind
15-mer
6b5r
RCSB PDB
PDBbind
15-mer
6b5t
RCSB PDB
PDBbind
15-mer
6biz
RCSB PDB
PDBbind
15-mer
6f0y
RCSB PDB
PDBbind
15-mer
6rmm
RCSB PDB
PDBbind
15-mer
6rml
RCSB PDB
PDBbind
15-mer
6q9t
RCSB PDB
PDBbind
15-mer
6hol
RCSB PDB
PDBbind
15-mer
6e5x
RCSB PDB
PDBbind
15-mer
6bnt
RCSB PDB
PDBbind
15-mer
5zk9
RCSB PDB
PDBbind
15-mer
5zjz
RCSB PDB
PDBbind
15-mer
5vtb
RCSB PDB
PDBbind
15-mer
6a5e
RCSB PDB
PDBbind
15-mer
Entry Information
PDB ID
2vwf
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2 SH3 DOMAIN
Ligand Name
15-mer
EC.Number
E.C.-.-.-.-
Resolution
1.58(Å)
Affinity (Kd/Ki/IC50)
Kd=8.7uM
Release Year
2009
Protein/NA Sequence
Check fasta file
Primary Reference
(2009) Structure Vol. 17: pp. 809-822
Ligand Properties
Formula
C
7
2
H
1
2
6
N
2
4
O
1
9
Molecular Weight
1631.920
Exact Mass
1630.960
No. of atoms
241
No. of bonds
244
Polar Surface Area
714.08
LOGP Value
-3.58 (
Computed with XLOGP3
)
-4.79 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 14
No. of Hydrogen Bond Acceptors: 19
No. of Rotatable Bonds: 61
No. of Nitrogen and Oxygen Atoms: 43
No. of Rings: 4
Canonical SMILES
[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC[NH+]=C(N)N)C=O)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)[NH3+])CCC(=O)N)CC(=O)N)CCC[NH+]=C(N)N)CC(=O)N)CC(C)C
InChI String
InChI=1S/C72H122N24O19/c1-7-39(6)56(77)65(110)87-43(23-24-52(74)98)68(113)95-30-14-21-50(95)70(115)96-31-15-22-51(96)69(114)94-29-13-20-49(94)64(109)92-57(38(4)5)66(111)91-46(34-54(76)100)61(106)85-41(18-11-27-83-72(80)81)58(103)89-45(33-53(75)99)62(107)88-44(32-37(2)3)60(105)86-42(17-8-9-25-73)67(112)93-28-12-19-48(93)63(108)90-47(35-55(101)102)59(104)84-40(36-97)16-10-26-82-71(78)79/h36-51,56-57H,7-35,73,77H2,1-6H3,(H2,74,98)(H2,75,99)(H2,76,100)(H,84,104)(H,85,106)(H,86,105)(H,87,110)(H,88,107)(H,89,103)(H,90,108)(H,91,111)(H,92,109)(H,101,102)(H4,78,79,82)(H4,80,81,83)/p+4/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56-,57-/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q9UQC2
P62993
Entrez Gene ID
NCBI Entrez Gene ID:
9846
2885
ASD
Information of known allosteric effects of PDB entries
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