Browse entries in the PDBbind-CN Database
HEADER 4WCI_COMPLEX COMPND 4WCI_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 59 SER MET VAL ASP TYR ILE VAL GLU TYR ASP TYR ASP ALA SEQRES 2 A 59 VAL HIS ASP ASP GLU LEU THR ILE ARG VAL GLY GLU ILE SEQRES 3 A 59 ILE ARG ASN VAL LYS LYS LEU GLN GLU GLU GLY TRP LEU SEQRES 4 A 59 GLU GLY GLU LEU ASN GLY ARG ARG GLY MET PHE PRO ASP SEQRES 5 A 59 ASN PHE VAL LYS GLU ILE LYS HET ASN A 154 160 ATOM 1 N SER A 0 -15.981 -6.356 -23.331 1.00 40.82 N ATOM 2 CA SER A 0 -14.760 -6.881 -22.738 1.00 37.66 C ATOM 3 C SER A 0 -14.281 -5.975 -21.611 1.00 33.74 C ATOM 4 O SER A 0 -14.990 -5.058 -21.186 1.00 36.46 O ATOM 5 CB SER A 0 -13.667 -7.040 -23.797 1.00 37.27 C ATOM 6 OG SER A 0 -12.437 -7.419 -23.202 1.00 35.87 O ATOM 7 HG SER A 0 -11.747 -7.515 -23.906 1.00 0.00 H ATOM 8 HN3 SER A 0 -15.798 -5.407 -23.715 1.00 0.00 H ATOM 9 HN2 SER A 0 -16.722 -6.300 -22.604 1.00 0.00 H ATOM 10 HN1 SER A 0 -16.292 -6.987 -24.097 1.00 0.00 H ATOM 11 N MET A 1 -13.065 -6.211 -21.138 1.00 27.93 N ATOM 12 CA MET A 1 -12.564 -5.467 -19.991 1.00 25.20 C ATOM 13 C MET A 1 -11.768 -4.230 -20.365 1.00 23.93 C ATOM 14 O MET A 1 -11.046 -4.213 -21.357 1.00 26.70 O ATOM 15 CB MET A 1 -11.702 -6.362 -19.120 1.00 23.81 C ATOM 16 CG MET A 1 -12.508 -7.293 -18.262 1.00 23.21 C ATOM 17 SD MET A 1 -11.472 -7.884 -16.944 1.00 21.19 S ATOM 18 CE MET A 1 -12.333 -9.384 -16.496 1.00 17.75 C ATOM 19 H MET A 1 -12.466 -6.932 -21.589 1.00 0.00 H ATOM 20 N VAL A 2 -11.912 -3.204 -19.540 1.00 13.85 N ATOM 21 CA VAL A 2 -11.226 -1.934 -19.718 1.00 13.35 C ATOM 22 C VAL A 2 -10.203 -1.749 -18.612 1.00 15.54 C ATOM 23 O VAL A 2 -10.520 -1.972 -17.448 1.00 14.42 O ATOM 24 CB VAL A 2 -12.223 -0.759 -19.692 1.00 17.31 C ATOM 25 CG1 VAL A 2 -11.475 0.574 -19.718 1.00 19.26 C ATOM 26 CG2 VAL A 2 -13.203 -0.867 -20.862 1.00 19.45 C ATOM 27 H VAL A 2 -12.548 -3.312 -18.724 1.00 0.00 H ATOM 28 N ASP A 3 -8.980 -1.361 -18.979 1.00 12.17 N ATOM 29 CA ASP A 3 -7.919 -1.065 -18.014 1.00 11.28 C ATOM 30 C ASP A 3 -7.474 0.373 -18.179 1.00 11.39 C ATOM 31 O ASP A 3 -7.621 0.945 -19.256 1.00 13.68 O ATOM 32 CB ASP A 3 -6.698 -1.974 -18.209 1.00 14.16 C ATOM 33 CG ASP A 3 -7.021 -3.432 -18.021 1.00 17.98 C ATOM 34 OD1 ASP A 3 -7.989 -3.752 -17.302 1.00 19.64 O ATOM 35 OD2 ASP A 3 -6.315 -4.261 -18.629 1.00 18.78 O ATOM 36 H ASP A 3 -8.772 -1.265 -19.993 1.00 0.00 H ATOM 37 N TYR A 4 -6.917 0.940 -17.115 1.00 10.17 N ATOM 38 CA TYR A 4 -6.413 2.319 -17.117 1.00 10.00 C ATOM 39 C TYR A 4 -4.989 2.359 -16.573 1.00 12.89 C ATOM 40 O TYR A 4 -4.633 1.577 -15.689 1.00 13.25 O ATOM 41 CB TYR A 4 -7.307 3.224 -16.254 1.00 11.48 C ATOM 42 CG TYR A 4 -8.438 3.908 -16.981 1.00 11.18 C ATOM 43 CD1 TYR A 4 -8.419 5.279 -17.199 1.00 12.77 C ATOM 44 CD2 TYR A 4 -9.520 3.190 -17.455 1.00 10.27 C ATOM 45 CE1 TYR A 4 -9.458 5.917 -17.849 1.00 13.38 C ATOM 46 CE2 TYR A 4 -10.558 3.816 -18.115 1.00 13.83 C ATOM 47 CZ TYR A 4 -10.522 5.180 -18.308 1.00 13.10 C ATOM 48 OH TYR A 4 -11.560 5.811 -18.968 1.00 13.17 O ATOM 49 HH TYR A 4 -11.375 6.782 -19.019 1.00 0.00 H ATOM 50 H TYR A 4 -6.834 0.382 -16.241 1.00 0.00 H ATOM 51 N ILE A 5 -4.181 3.283 -17.083 1.00 10.87 N ATOM 52 CA ILE A 5 -2.846 3.530 -16.534 1.00 11.86 C ATOM 53 C ILE A 5 -2.892 4.725 -15.598 1.00 11.57 C ATOM 54 O ILE A 5 -3.506 5.741 -15.915 1.00 10.14 O ATOM 55 CB ILE A 5 -1.817 3.811 -17.640 1.00 15.45 C ATOM 56 CG1 ILE A 5 -1.810 2.698 -18.679 1.00 19.06 C ATOM 57 CG2 ILE A 5 -0.413 4.027 -17.042 1.00 17.06 C ATOM 58 CD1 ILE A 5 -0.974 3.045 -19.886 1.00 20.00 C ATOM 59 H ILE A 5 -4.506 3.846 -17.895 1.00 0.00 H ATOM 60 N VAL A 6 -2.256 4.610 -14.439 1.00 10.76 N ATOM 61 CA VAL A 6 -2.170 5.748 -13.529 1.00 10.32 C ATOM 62 C VAL A 6 -1.076 6.722 -13.977 1.00 11.39 C ATOM 63 O VAL A 6 0.090 6.343 -14.156 1.00 12.02 O ATOM 64 CB VAL A 6 -1.914 5.279 -12.077 1.00 9.65 C ATOM 65 CG1 VAL A 6 -1.853 6.475 -11.134 1.00 9.81 C ATOM 66 CG2 VAL A 6 -2.993 4.307 -11.644 1.00 10.04 C ATOM 67 H VAL A 6 -1.817 3.704 -14.178 1.00 0.00 H ATOM 68 N GLU A 7 -1.457 7.981 -14.176 1.00 11.48 N ATOM 69 CA GLU A 7 -0.515 8.981 -14.669 1.00 11.23 C ATOM 70 C GLU A 7 -0.107 9.971 -13.595 1.00 10.56 C ATOM 71 O GLU A 7 0.926 10.637 -13.725 1.00 14.45 O ATOM 72 CB GLU A 7 -1.109 9.745 -15.860 1.00 11.19 C ATOM 73 CG GLU A 7 -1.434 8.887 -17.069 1.00 13.15 C ATOM 74 CD GLU A 7 -0.203 8.390 -17.812 1.00 15.60 C ATOM 75 OE1 GLU A 7 0.912 8.917 -17.585 1.00 15.29 O ATOM 76 OE2 GLU A 7 -0.359 7.446 -18.619 1.00 18.32 O ATOM 77 H GLU A 7 -2.440 8.257 -13.977 1.00 0.00 H ATOM 78 N TYR A 8 -0.917 10.062 -12.548 1.00 9.85 N ATOM 79 CA TYR A 8 -0.658 10.960 -11.430 1.00 9.94 C ATOM 80 C TYR A 8 -1.001 10.291 -10.112 1.00 9.31 C ATOM 81 O TYR A 8 -2.028 9.605 -10.014 1.00 9.51 O ATOM 82 CB TYR A 8 -1.479 12.253 -11.573 1.00 10.15 C ATOM 83 CG TYR A 8 -1.139 13.050 -12.804 1.00 14.33 C ATOM 84 CD1 TYR A 8 -1.876 12.904 -13.974 1.00 14.84 C ATOM 85 CD2 TYR A 8 -0.071 13.939 -12.805 1.00 16.78 C ATOM 86 CE1 TYR A 8 -1.559 13.624 -15.105 1.00 16.04 C ATOM 87 CE2 TYR A 8 0.254 14.660 -13.934 1.00 17.70 C ATOM 88 CZ TYR A 8 -0.494 14.497 -15.080 1.00 19.60 C ATOM 89 OH TYR A 8 -0.179 15.206 -16.209 1.00 22.85 O ATOM 90 HH TYR A 8 -0.242 16.175 -16.017 1.00 0.00 H ATOM 91 H TYR A 8 -1.771 9.469 -12.524 1.00 0.00 H ATOM 92 N ASP A 9 -0.182 10.537 -9.092 1.00 10.12 N ATOM 93 CA ASP A 9 -0.448 10.039 -7.742 1.00 10.14 C ATOM 94 C ASP A 9 -1.726 10.634 -7.163 1.00 11.40 C ATOM 95 O ASP A 9 -2.033 11.815 -7.379 1.00 13.20 O ATOM 96 CB ASP A 9 0.710 10.368 -6.794 1.00 11.24 C ATOM 97 CG ASP A 9 2.005 9.658 -7.153 1.00 16.58 C ATOM 98 OD1 ASP A 9 1.982 8.601 -7.817 1.00 13.93 O ATOM 99 OD2 ASP A 9 3.059 10.170 -6.737 1.00 17.87 O ATOM 100 H ASP A 9 0.675 11.102 -9.260 1.00 0.00 H ATOM 101 N TYR A 10 -2.456 9.814 -6.416 1.00 10.77 N ATOM 102 CA TYR A 10 -3.632 10.256 -5.686 1.00 10.15 C ATOM 103 C TYR A 10 -3.748 9.457 -4.396 1.00 11.92 C ATOM 104 O TYR A 10 -3.701 8.221 -4.413 1.00 10.29 O ATOM 105 CB TYR A 10 -4.899 10.095 -6.514 1.00 11.28 C ATOM 106 CG TYR A 10 -6.151 10.513 -5.766 1.00 9.88 C ATOM 107 CD1 TYR A 10 -6.481 11.857 -5.644 1.00 8.43 C ATOM 108 CD2 TYR A 10 -6.995 9.571 -5.188 1.00 10.12 C ATOM 109 CE1 TYR A 10 -7.628 12.259 -4.969 1.00 12.64 C ATOM 110 CE2 TYR A 10 -8.151 9.964 -4.499 1.00 9.73 C ATOM 111 CZ TYR A 10 -8.451 11.318 -4.395 1.00 10.67 C ATOM 112 OH TYR A 10 -9.582 11.743 -3.725 1.00 13.92 O ATOM 113 HH TYR A 10 -9.630 12.731 -3.754 1.00 0.00 H ATOM 114 H TYR A 10 -2.175 8.815 -6.351 1.00 0.00 H ATOM 115 N ASP A 11 -3.890 10.171 -3.284 1.00 11.68 N ATOM 116 CA ASP A 11 -4.151 9.553 -1.987 1.00 10.93 C ATOM 117 C ASP A 11 -5.645 9.565 -1.689 1.00 9.37 C ATOM 118 O ASP A 11 -6.275 10.624 -1.759 1.00 10.48 O ATOM 119 CB ASP A 11 -3.428 10.307 -0.871 1.00 12.81 C ATOM 120 CG ASP A 11 -1.934 10.038 -0.836 1.00 14.53 C ATOM 121 OD1 ASP A 11 -1.279 10.583 0.079 1.00 14.23 O ATOM 122 OD2 ASP A 11 -1.425 9.281 -1.694 1.00 14.20 O ATOM 123 H ASP A 11 -3.812 11.207 -3.340 1.00 0.00 H ATOM 124 N ALA A 12 -6.197 8.410 -1.319 1.00 9.51 N ATOM 125 CA ALA A 12 -7.618 8.312 -0.946 1.00 11.95 C ATOM 126 C ALA A 12 -8.026 9.311 0.144 1.00 13.60 C ATOM 127 O ALA A 12 -7.345 9.450 1.168 1.00 15.68 O ATOM 128 CB ALA A 12 -7.945 6.887 -0.489 1.00 11.42 C ATOM 129 H ALA A 12 -5.607 7.554 -1.293 1.00 0.00 H ATOM 130 N VAL A 13 -9.155 9.989 -0.082 1.00 12.86 N ATOM 131 CA VAL A 13 -9.713 10.951 0.869 1.00 13.90 C ATOM 132 C VAL A 13 -10.974 10.376 1.535 1.00 13.17 C ATOM 133 O VAL A 13 -11.371 10.795 2.622 1.00 16.22 O ATOM 134 CB VAL A 13 -10.039 12.303 0.162 1.00 19.92 C ATOM 135 CG1 VAL A 13 -10.693 13.281 1.115 1.00 22.17 C ATOM 136 CG2 VAL A 13 -8.772 12.891 -0.432 1.00 21.60 C ATOM 137 H VAL A 13 -9.661 9.825 -0.976 1.00 0.00 H ATOM 138 N HIS A 14 -11.586 9.404 0.869 1.00 13.04 N ATOM 139 CA HIS A 14 -12.723 8.659 1.410 1.00 12.21 C ATOM 140 C HIS A 14 -12.426 7.172 1.304 1.00 10.61 C ATOM 141 O HIS A 14 -11.629 6.771 0.479 1.00 9.95 O ATOM 142 CB HIS A 14 -14.012 8.998 0.664 1.00 13.00 C ATOM 143 CG HIS A 14 -14.345 10.454 0.685 1.00 15.84 C ATOM 144 ND1 HIS A 14 -14.100 11.291 -0.381 1.00 18.31 N ATOM 145 CD2 HIS A 14 -14.858 11.232 1.663 1.00 18.78 C ATOM 146 CE1 HIS A 14 -14.474 12.518 -0.070 1.00 18.35 C ATOM 147 NE2 HIS A 14 -14.929 12.512 1.172 1.00 18.18 N ATOM 148 H HIS A 14 -11.241 9.161 -0.082 1.00 0.00 H ATOM 149 N ASP A 15 -13.083 6.358 2.120 1.00 12.46 N ATOM 150 CA ASP A 15 -12.683 4.958 2.259 1.00 11.33 C ATOM 151 C ASP A 15 -12.993 4.109 1.027 1.00 11.21 C ATOM 152 O ASP A 15 -12.415 3.033 0.858 1.00 11.63 O ATOM 153 CB ASP A 15 -13.345 4.347 3.494 1.00 12.55 C ATOM 154 CG ASP A 15 -12.714 4.821 4.787 1.00 15.89 C ATOM 155 OD1 ASP A 15 -13.076 4.279 5.840 1.00 17.42 O ATOM 156 OD2 ASP A 15 -11.850 5.721 4.747 1.00 15.10 O ATOM 157 H ASP A 15 -13.891 6.719 2.666 1.00 0.00 H ATOM 158 N ASP A 16 -13.867 4.594 0.148 1.00 11.51 N ATOM 159 CA ASP A 16 -14.168 3.844 -1.068 1.00 11.16 C ATOM 160 C ASP A 16 -13.220 4.191 -2.217 1.00 11.01 C ATOM 161 O ASP A 16 -13.366 3.670 -3.321 1.00 12.80 O ATOM 162 CB ASP A 16 -15.637 4.063 -1.473 1.00 11.78 C ATOM 163 CG ASP A 16 -15.933 5.494 -1.884 1.00 14.14 C ATOM 164 OD1 ASP A 16 -17.025 5.731 -2.458 1.00 15.28 O ATOM 165 OD2 ASP A 16 -15.078 6.374 -1.653 1.00 12.99 O ATOM 166 H ASP A 16 -14.335 5.506 0.327 1.00 0.00 H ATOM 167 N GLU A 17 -12.217 5.028 -1.944 1.00 9.04 N ATOM 168 CA GLU A 17 -11.289 5.453 -2.984 1.00 8.04 C ATOM 169 C GLU A 17 -9.984 4.669 -2.971 1.00 10.14 C ATOM 170 O GLU A 17 -9.494 4.255 -1.918 1.00 11.53 O ATOM 171 CB GLU A 17 -10.970 6.945 -2.843 1.00 9.26 C ATOM 172 CG GLU A 17 -12.195 7.837 -3.001 1.00 9.69 C ATOM 173 CD GLU A 17 -11.901 9.288 -2.719 1.00 11.62 C ATOM 174 OE1 GLU A 17 -10.729 9.632 -2.486 1.00 11.36 O ATOM 175 OE2 GLU A 17 -12.865 10.085 -2.739 1.00 12.53 O ATOM 176 H GLU A 17 -12.096 5.382 -0.974 1.00 0.00 H ATOM 177 N LEU A 18 -9.426 4.465 -4.159 1.00 8.83 N ATOM 178 CA LEU A 18 -8.094 3.894 -4.280 1.00 9.63 C ATOM 179 C LEU A 18 -7.029 4.930 -3.958 1.00 8.02 C ATOM 180 O LEU A 18 -7.215 6.124 -4.203 1.00 8.83 O ATOM 181 CB LEU A 18 -7.850 3.375 -5.699 1.00 8.24 C ATOM 182 CG LEU A 18 -8.721 2.245 -6.233 1.00 8.37 C ATOM 183 CD1 LEU A 18 -8.279 1.891 -7.667 1.00 9.77 C ATOM 184 CD2 LEU A 18 -8.647 1.030 -5.315 1.00 8.94 C ATOM 185 H LEU A 18 -9.952 4.719 -5.020 1.00 0.00 H ATOM 186 N THR A 19 -5.907 4.453 -3.430 1.00 7.89 N ATOM 187 CA THR A 19 -4.671 5.222 -3.408 1.00 9.65 C ATOM 188 C THR A 19 -3.853 4.690 -4.572 1.00 7.95 C ATOM 189 O THR A 19 -3.630 3.478 -4.688 1.00 13.54 O ATOM 190 CB THR A 19 -3.931 5.076 -2.082 1.00 9.59 C ATOM 191 OG1 THR A 19 -4.719 5.672 -1.040 1.00 9.21 O ATOM 192 CG2 THR A 19 -2.534 5.746 -2.125 1.00 10.54 C ATOM 193 HG1 THR A 19 -5.595 5.213 -0.987 1.00 0.00 H ATOM 194 H THR A 19 -5.912 3.498 -3.018 1.00 0.00 H ATOM 195 N ILE A 20 -3.464 5.588 -5.468 1.00 9.21 N ATOM 196 CA ILE A 20 -2.870 5.175 -6.727 1.00 9.68 C ATOM 197 C ILE A 20 -1.533 5.851 -6.940 1.00 8.27 C ATOM 198 O ILE A 20 -1.286 6.947 -6.442 1.00 8.51 O ATOM 199 CB ILE A 20 -3.795 5.486 -7.923 1.00 8.59 C ATOM 200 CG1 ILE A 20 -3.986 6.989 -8.111 1.00 10.38 C ATOM 201 CG2 ILE A 20 -5.153 4.779 -7.729 1.00 10.43 C ATOM 202 CD1 ILE A 20 -4.995 7.312 -9.204 1.00 12.32 C ATOM 203 H ILE A 20 -3.586 6.601 -5.266 1.00 0.00 H ATOM 204 N ARG A 21 -0.682 5.183 -7.701 1.00 9.55 N ATOM 205 CA ARG A 21 0.683 5.632 -7.914 1.00 9.24 C ATOM 206 C ARG A 21 1.046 5.523 -9.389 1.00 9.44 C ATOM 207 O ARG A 21 0.652 4.559 -10.041 1.00 11.26 O ATOM 208 CB ARG A 21 1.657 4.804 -7.064 1.00 10.69 C ATOM 209 CG ARG A 21 1.479 4.984 -5.554 1.00 11.16 C ATOM 210 CD ARG A 21 1.877 6.388 -5.176 1.00 11.39 C ATOM 211 NE ARG A 21 1.821 6.654 -3.744 1.00 12.79 N ATOM 212 CZ ARG A 21 0.851 7.333 -3.144 1.00 13.26 C ATOM 213 NH1 ARG A 21 0.916 7.544 -1.840 1.00 12.45 N ATOM 214 NH2 ARG A 21 -0.181 7.797 -3.845 1.00 12.00 N ATOM 215 HE ARG A 21 2.593 6.287 -3.152 1.00 0.00 H ATOM 216 HH12 ARG A 21 0.161 8.075 -1.361 1.00 0.00 H ATOM 217 HH11 ARG A 21 1.722 7.179 -1.294 1.00 0.00 H ATOM 218 HH22 ARG A 21 -0.937 8.328 -3.368 1.00 0.00 H ATOM 219 HH21 ARG A 21 -0.231 7.628 -4.870 1.00 0.00 H ATOM 220 H ARG A 21 -1.001 4.307 -8.162 1.00 0.00 H ATOM 221 N VAL A 22 1.796 6.500 -9.906 1.00 9.97 N ATOM 222 CA VAL A 22 2.132 6.532 -11.325 1.00 10.38 C ATOM 223 C VAL A 22 2.703 5.196 -11.771 1.00 11.39 C ATOM 224 O VAL A 22 3.582 4.653 -11.116 1.00 13.96 O ATOM 225 CB VAL A 22 3.156 7.644 -11.664 1.00 11.26 C ATOM 226 CG1 VAL A 22 3.537 7.563 -13.143 1.00 12.94 C ATOM 227 CG2 VAL A 22 2.583 9.017 -11.318 1.00 12.24 C ATOM 228 H VAL A 22 2.148 7.255 -9.283 1.00 0.00 H ATOM 229 N GLY A 23 2.180 4.667 -12.872 1.00 10.72 N ATOM 230 CA GLY A 23 2.663 3.402 -13.402 1.00 15.29 C ATOM 231 C GLY A 23 1.732 2.229 -13.171 1.00 13.76 C ATOM 232 O GLY A 23 1.750 1.261 -13.933 1.00 13.64 O ATOM 233 H GLY A 23 1.412 5.167 -13.363 1.00 0.00 H ATOM 234 N GLU A 24 0.928 2.293 -12.116 1.00 10.86 N ATOM 235 CA GLU A 24 -0.005 1.201 -11.820 1.00 12.63 C ATOM 236 C GLU A 24 -1.044 1.024 -12.925 1.00 10.65 C ATOM 237 O GLU A 24 -1.441 1.985 -13.582 1.00 12.02 O ATOM 238 CB GLU A 24 -0.716 1.447 -10.488 1.00 9.00 C ATOM 239 CG GLU A 24 0.177 1.229 -9.270 1.00 10.09 C ATOM 240 CD GLU A 24 -0.505 1.612 -7.967 1.00 13.44 C ATOM 241 OE1 GLU A 24 -0.173 1.018 -6.924 1.00 19.14 O ATOM 242 OE2 GLU A 24 -1.378 2.501 -7.977 1.00 18.36 O ATOM 243 H GLU A 24 0.960 3.126 -11.494 1.00 0.00 H ATOM 244 N ILE A 25 -1.469 -0.220 -13.132 1.00 9.67 N ATOM 245 CA ILE A 25 -2.618 -0.503 -13.991 1.00 11.27 C ATOM 246 C ILE A 25 -3.835 -0.817 -13.121 1.00 11.23 C ATOM 247 O ILE A 25 -3.767 -1.692 -12.265 1.00 12.03 O ATOM 248 CB ILE A 25 -2.351 -1.691 -14.933 1.00 12.22 C ATOM 249 CG1 ILE A 25 -1.004 -1.532 -15.637 1.00 11.30 C ATOM 250 CG2 ILE A 25 -3.471 -1.819 -15.960 1.00 13.52 C ATOM 251 CD1 ILE A 25 -0.905 -0.249 -16.460 1.00 11.46 C ATOM 252 H ILE A 25 -0.972 -1.009 -12.672 1.00 0.00 H ATOM 253 N ILE A 26 -4.930 -0.085 -13.326 1.00 8.70 N ATOM 254 CA ILE A 26 -6.199 -0.372 -12.668 1.00 9.14 C ATOM 255 C ILE A 26 -7.019 -1.221 -13.619 1.00 10.75 C ATOM 256 O ILE A 26 -7.147 -0.874 -14.793 1.00 11.30 O ATOM 257 CB ILE A 26 -6.954 0.929 -12.310 1.00 9.52 C ATOM 258 CG1 ILE A 26 -6.087 1.813 -11.408 1.00 9.57 C ATOM 259 CG2 ILE A 26 -8.297 0.610 -11.656 1.00 9.69 C ATOM 260 CD1 ILE A 26 -6.682 3.200 -11.152 1.00 11.88 C ATOM 261 H ILE A 26 -4.877 0.722 -13.980 1.00 0.00 H ATOM 262 N ARG A 27 -7.567 -2.337 -13.139 1.00 9.34 N ATOM 263 CA ARG A 27 -8.202 -3.286 -14.051 1.00 12.06 C ATOM 264 C ARG A 27 -9.712 -3.445 -13.860 1.00 9.97 C ATOM 265 O ARG A 27 -10.256 -3.091 -12.819 1.00 9.64 O ATOM 266 CB ARG A 27 -7.493 -4.646 -13.939 1.00 13.35 C ATOM 267 CG ARG A 27 -5.970 -4.467 -14.079 1.00 15.69 C ATOM 268 CD ARG A 27 -5.184 -5.744 -14.231 1.00 17.32 C ATOM 269 NE ARG A 27 -3.762 -5.462 -14.435 1.00 12.61 N ATOM 270 CZ ARG A 27 -3.161 -5.381 -15.617 1.00 13.19 C ATOM 271 NH1 ARG A 27 -1.856 -5.116 -15.674 1.00 12.61 N ATOM 272 NH2 ARG A 27 -3.839 -5.593 -16.740 1.00 15.02 N ATOM 273 HE ARG A 27 -3.177 -5.313 -13.588 1.00 0.00 H ATOM 274 HH12 ARG A 27 -1.378 -5.051 -16.596 1.00 0.00 H ATOM 275 HH11 ARG A 27 -1.315 -4.974 -14.797 1.00 0.00 H ATOM 276 HH22 ARG A 27 -3.357 -5.527 -17.659 1.00 0.00 H ATOM 277 HH21 ARG A 27 -4.852 -5.825 -16.700 1.00 0.00 H ATOM 278 H ARG A 27 -7.543 -2.532 -12.118 1.00 0.00 H ATOM 279 N ASN A 28 -10.370 -3.967 -14.893 1.00 10.76 N ATOM 280 CA ASN A 28 -11.810 -4.212 -14.850 1.00 11.16 C ATOM 281 C ASN A 28 -12.551 -2.938 -14.470 1.00 11.61 C ATOM 282 O ASN A 28 -13.394 -2.928 -13.572 1.00 11.55 O ATOM 283 CB ASN A 28 -12.137 -5.347 -13.868 1.00 13.23 C ATOM 284 CG ASN A 28 -13.592 -5.801 -13.946 1.00 14.74 C ATOM 285 OD1 ASN A 28 -14.181 -6.191 -12.933 1.00 15.09 O ATOM 286 ND2 ASN A 28 -14.177 -5.740 -15.135 1.00 14.58 N ATOM 287 HD22 ASN A 28 -13.642 -5.405 -15.961 1.00 0.00 H ATOM 288 HD21 ASN A 28 -15.171 -6.027 -15.241 1.00 0.00 H ATOM 289 H ASN A 28 -9.843 -4.208 -15.757 1.00 0.00 H ATOM 290 N VAL A 29 -12.198 -1.855 -15.153 1.00 10.41 N ATOM 291 CA VAL A 29 -12.753 -0.540 -14.849 1.00 10.00 C ATOM 292 C VAL A 29 -14.204 -0.392 -15.313 1.00 13.28 C ATOM 293 O VAL A 29 -14.596 -0.839 -16.400 1.00 13.57 O ATOM 294 CB VAL A 29 -11.891 0.556 -15.474 1.00 9.82 C ATOM 295 CG1 VAL A 29 -12.499 1.930 -15.233 1.00 9.63 C ATOM 296 CG2 VAL A 29 -10.502 0.487 -14.880 1.00 9.21 C ATOM 297 H VAL A 29 -11.507 -1.947 -15.925 1.00 0.00 H ATOM 298 N LYS A 30 -15.005 0.222 -14.452 1.00 10.47 N ATOM 299 CA LYS A 30 -16.406 0.461 -14.764 1.00 14.26 C ATOM 300 C LYS A 30 -16.809 1.894 -14.450 1.00 14.30 C ATOM 301 O LYS A 30 -16.321 2.491 -13.512 1.00 11.96 O ATOM 302 CB LYS A 30 -17.300 -0.511 -13.992 1.00 14.23 C ATOM 303 CG LYS A 30 -16.998 -1.973 -14.262 1.00 15.04 C ATOM 304 CD LYS A 30 -17.831 -2.876 -13.373 1.00 16.68 C ATOM 305 CE LYS A 30 -17.493 -4.339 -13.611 1.00 17.78 C ATOM 306 NZ LYS A 30 -17.742 -4.739 -15.018 1.00 18.19 N ATOM 307 HZ1 LYS A 30 -18.746 -4.594 -15.246 1.00 0.00 H ATOM 308 HZ2 LYS A 30 -17.154 -4.160 -15.651 1.00 0.00 H ATOM 309 HZ3 LYS A 30 -17.499 -5.743 -15.140 1.00 0.00 H ATOM 310 H LYS A 30 -14.625 0.538 -13.537 1.00 0.00 H ATOM 311 N LYS A 31 -17.703 2.439 -15.260 1.00 14.99 N ATOM 312 CA LYS A 31 -18.314 3.714 -14.926 1.00 16.13 C ATOM 313 C LYS A 31 -19.566 3.393 -14.109 1.00 15.66 C ATOM 314 O LYS A 31 -20.454 2.668 -14.571 1.00 19.12 O ATOM 315 CB LYS A 31 -18.650 4.518 -16.185 1.00 19.48 C ATOM 316 CG LYS A 31 -19.550 5.737 -15.959 1.00 20.99 C ATOM 317 CD LYS A 31 -18.905 6.733 -15.002 1.00 18.87 C ATOM 318 CE LYS A 31 -19.625 8.085 -15.032 1.00 19.85 C ATOM 319 NZ LYS A 31 -21.066 8.000 -14.634 1.00 19.18 N ATOM 320 HZ1 LYS A 31 -21.568 7.364 -15.286 1.00 0.00 H ATOM 321 HZ2 LYS A 31 -21.135 7.630 -13.665 1.00 0.00 H ATOM 322 HZ3 LYS A 31 -21.492 8.948 -14.676 1.00 0.00 H ATOM 323 H LYS A 31 -17.969 1.952 -16.140 1.00 0.00 H ATOM 324 N LEU A 32 -19.612 3.888 -12.876 1.00 13.86 N ATOM 325 CA LEU A 32 -20.778 3.695 -12.028 1.00 15.06 C ATOM 326 C LEU A 32 -21.640 4.940 -12.159 1.00 17.91 C ATOM 327 O LEU A 32 -21.515 5.674 -13.129 1.00 20.74 O ATOM 328 CB LEU A 32 -20.377 3.441 -10.575 1.00 15.34 C ATOM 329 CG LEU A 32 -19.431 2.246 -10.373 1.00 19.15 C ATOM 330 CD1 LEU A 32 -19.263 1.923 -8.891 1.00 20.99 C ATOM 331 CD2 LEU A 32 -19.920 1.031 -11.133 1.00 20.03 C ATOM 332 H LEU A 32 -18.799 4.423 -12.511 1.00 0.00 H ATOM 333 N GLN A 33 -22.501 5.197 -11.187 1.00 20.58 N ATOM 334 CA GLN A 33 -23.412 6.334 -11.317 1.00 21.69 C ATOM 335 C GLN A 33 -22.673 7.672 -11.204 1.00 19.54 C ATOM 336 O GLN A 33 -23.053 8.651 -11.835 1.00 20.74 O ATOM 337 CB GLN A 33 -24.530 6.250 -10.272 1.00 24.74 C ATOM 338 CG GLN A 33 -25.421 5.014 -10.431 1.00 27.65 C ATOM 339 CD GLN A 33 -26.700 5.087 -9.619 1.00 30.11 C ATOM 340 OE1 GLN A 33 -26.674 4.984 -8.394 1.00 30.55 O ATOM 341 NE2 GLN A 33 -27.827 5.261 -10.299 1.00 32.78 N ATOM 342 HE22 GLN A 33 -27.802 5.343 -11.335 1.00 0.00 H ATOM 343 HE21 GLN A 33 -28.735 5.315 -9.795 1.00 0.00 H ATOM 344 H GLN A 33 -22.529 4.596 -10.339 1.00 0.00 H ATOM 345 N GLU A 34 -21.596 7.698 -10.429 1.00 17.53 N ATOM 346 CA GLU A 34 -20.901 8.941 -10.106 1.00 18.87 C ATOM 347 C GLU A 34 -20.167 9.609 -11.276 1.00 19.85 C ATOM 348 O GLU A 34 -19.474 8.948 -12.043 1.00 24.24 O ATOM 349 CB GLU A 34 -19.914 8.669 -8.978 1.00 17.14 C ATOM 350 CG GLU A 34 -19.422 9.895 -8.280 1.00 18.93 C ATOM 351 CD GLU A 34 -19.030 9.603 -6.850 1.00 21.23 C ATOM 352 OE1 GLU A 34 -18.967 8.404 -6.479 1.00 23.58 O ATOM 353 OE2 GLU A 34 -18.806 10.568 -6.096 1.00 19.90 O ATOM 354 H GLU A 34 -21.235 6.804 -10.039 1.00 0.00 H ATOM 355 N GLU A 35 -20.299 10.929 -11.374 1.00 16.69 N ATOM 356 CA GLU A 35 -19.696 11.717 -12.451 1.00 14.39 C ATOM 357 C GLU A 35 -18.224 12.037 -12.181 1.00 15.38 C ATOM 358 O GLU A 35 -17.858 12.370 -11.055 1.00 15.93 O ATOM 359 CB GLU A 35 -20.484 13.026 -12.643 1.00 18.14 C ATOM 360 CG GLU A 35 -20.005 13.893 -13.794 1.00 21.08 C ATOM 361 CD GLU A 35 -20.925 15.073 -14.078 1.00 25.74 C ATOM 362 OE1 GLU A 35 -21.847 15.344 -13.270 1.00 26.77 O ATOM 363 OE2 GLU A 35 -20.736 15.725 -15.130 1.00 27.89 O ATOM 364 H GLU A 35 -20.858 11.425 -10.651 1.00 0.00 H ATOM 365 N GLY A 36 -17.388 11.938 -13.211 1.00 13.85 N ATOM 366 CA GLY A 36 -15.979 12.302 -13.091 1.00 12.64 C ATOM 367 C GLY A 36 -15.090 11.290 -12.389 1.00 13.24 C ATOM 368 O GLY A 36 -13.874 11.499 -12.248 1.00 12.66 O ATOM 369 H GLY A 36 -17.747 11.593 -14.124 1.00 0.00 H ATOM 370 N TRP A 37 -15.697 10.195 -11.934 1.00 11.29 N ATOM 371 CA TRP A 37 -14.977 9.138 -11.235 1.00 10.13 C ATOM 372 C TRP A 37 -15.201 7.801 -11.932 1.00 11.03 C ATOM 373 O TRP A 37 -16.162 7.630 -12.686 1.00 13.52 O ATOM 374 CB TRP A 37 -15.419 9.080 -9.766 1.00 9.81 C ATOM 375 CG TRP A 37 -14.894 10.251 -9.001 1.00 9.71 C ATOM 376 CD1 TRP A 37 -15.292 11.551 -9.117 1.00 12.64 C ATOM 377 CD2 TRP A 37 -13.832 10.240 -8.043 1.00 10.41 C ATOM 378 NE1 TRP A 37 -14.556 12.354 -8.277 1.00 10.46 N ATOM 379 CE2 TRP A 37 -13.647 11.571 -7.607 1.00 10.13 C ATOM 380 CE3 TRP A 37 -13.033 9.231 -7.490 1.00 9.81 C ATOM 381 CZ2 TRP A 37 -12.688 11.921 -6.654 1.00 10.19 C ATOM 382 CZ3 TRP A 37 -12.076 9.581 -6.539 1.00 9.97 C ATOM 383 CH2 TRP A 37 -11.923 10.917 -6.127 1.00 9.60 C ATOM 384 HE1 TRP A 37 -14.669 13.382 -8.167 1.00 0.00 H ATOM 385 H TRP A 37 -16.721 10.091 -12.083 1.00 0.00 H ATOM 386 N LEU A 38 -14.285 6.870 -11.709 1.00 9.43 N ATOM 387 CA LEU A 38 -14.433 5.505 -12.217 1.00 8.84 C ATOM 388 C LEU A 38 -14.197 4.516 -11.092 1.00 9.72 C ATOM 389 O LEU A 38 -13.690 4.880 -10.033 1.00 9.23 O ATOM 390 CB LEU A 38 -13.449 5.250 -13.368 1.00 13.66 C ATOM 391 CG LEU A 38 -13.720 6.029 -14.660 1.00 13.14 C ATOM 392 CD1 LEU A 38 -12.478 6.047 -15.515 1.00 14.53 C ATOM 393 CD2 LEU A 38 -14.854 5.411 -15.426 1.00 14.88 C ATOM 394 H LEU A 38 -13.438 7.116 -11.158 1.00 0.00 H ATOM 395 N GLU A 39 -14.535 3.255 -11.333 1.00 10.95 N ATOM 396 CA GLU A 39 -14.331 2.207 -10.342 1.00 10.33 C ATOM 397 C GLU A 39 -13.498 1.085 -10.941 1.00 10.05 C ATOM 398 O GLU A 39 -13.661 0.757 -12.104 1.00 11.41 O ATOM 399 CB GLU A 39 -15.673 1.673 -9.852 1.00 11.46 C ATOM 400 CG GLU A 39 -15.577 0.966 -8.527 1.00 12.06 C ATOM 401 CD GLU A 39 -15.743 -0.534 -8.632 1.00 13.59 C ATOM 402 OE1 GLU A 39 -16.213 -1.030 -9.681 1.00 15.85 O ATOM 403 OE2 GLU A 39 -15.415 -1.221 -7.645 1.00 12.54 O ATOM 404 H GLU A 39 -14.956 3.009 -12.252 1.00 0.00 H ATOM 405 N GLY A 40 -12.591 0.513 -10.154 1.00 9.51 N ATOM 406 CA GLY A 40 -11.753 -0.546 -10.697 1.00 10.48 C ATOM 407 C GLY A 40 -10.982 -1.349 -9.676 1.00 9.87 C ATOM 408 O GLY A 40 -11.020 -1.041 -8.482 1.00 10.47 O ATOM 409 H GLY A 40 -12.482 0.818 -9.166 1.00 0.00 H ATOM 410 N GLU A 41 -10.287 -2.378 -10.161 1.00 9.62 N ATOM 411 CA GLU A 41 -9.544 -3.305 -9.321 1.00 9.35 C ATOM 412 C GLU A 41 -8.071 -2.894 -9.271 1.00 10.77 C ATOM 413 O GLU A 41 -7.478 -2.577 -10.293 1.00 8.91 O ATOM 414 CB GLU A 41 -9.676 -4.743 -9.860 1.00 11.43 C ATOM 415 CG GLU A 41 -9.091 -5.845 -8.947 1.00 11.84 C ATOM 416 CD GLU A 41 -7.581 -5.965 -9.038 1.00 15.82 C ATOM 417 OE1 GLU A 41 -7.021 -5.726 -10.132 1.00 15.44 O ATOM 418 OE2 GLU A 41 -6.951 -6.284 -8.005 1.00 17.16 O ATOM 419 H GLU A 41 -10.275 -2.525 -11.190 1.00 0.00 H ATOM 420 N LEU A 42 -7.480 -2.914 -8.082 1.00 10.27 N ATOM 421 CA LEU A 42 -6.060 -2.595 -7.944 1.00 10.63 C ATOM 422 C LEU A 42 -5.493 -3.323 -6.746 1.00 13.74 C ATOM 423 O LEU A 42 -5.979 -3.148 -5.632 1.00 12.07 O ATOM 424 CB LEU A 42 -5.844 -1.084 -7.788 1.00 8.91 C ATOM 425 CG LEU A 42 -4.383 -0.642 -7.608 1.00 11.00 C ATOM 426 CD1 LEU A 42 -3.525 -1.083 -8.787 1.00 11.17 C ATOM 427 CD2 LEU A 42 -4.350 0.851 -7.448 1.00 11.62 C ATOM 428 H LEU A 42 -8.035 -3.160 -7.237 1.00 0.00 H ATOM 429 N ASN A 43 -4.484 -4.156 -7.000 1.00 16.85 N ATOM 430 CA ASN A 43 -3.774 -4.891 -5.960 1.00 20.14 C ATOM 431 C ASN A 43 -4.717 -5.645 -5.017 1.00 18.57 C ATOM 432 O ASN A 43 -4.498 -5.704 -3.806 1.00 20.81 O ATOM 433 CB ASN A 43 -2.861 -3.931 -5.191 1.00 23.53 C ATOM 434 CG ASN A 43 -1.789 -3.309 -6.085 1.00 26.99 C ATOM 435 OD1 ASN A 43 -1.309 -3.940 -7.028 1.00 31.09 O ATOM 436 ND2 ASN A 43 -1.415 -2.071 -5.792 1.00 27.80 N ATOM 437 HD22 ASN A 43 -1.846 -1.574 -4.986 1.00 0.00 H ATOM 438 HD21 ASN A 43 -0.690 -1.597 -6.368 1.00 0.00 H ATOM 439 H ASN A 43 -4.189 -4.288 -7.988 1.00 0.00 H ATOM 440 N GLY A 44 -5.777 -6.216 -5.588 1.00 14.98 N ATOM 441 CA GLY A 44 -6.626 -7.143 -4.860 1.00 17.45 C ATOM 442 C GLY A 44 -7.917 -6.578 -4.288 1.00 17.43 C ATOM 443 O GLY A 44 -8.729 -7.315 -3.735 1.00 17.93 O ATOM 444 H GLY A 44 -6.002 -5.993 -6.579 1.00 0.00 H ATOM 445 N ARG A 45 -8.096 -5.268 -4.404 1.00 16.09 N ATOM 446 CA ARG A 45 -9.299 -4.603 -3.902 1.00 15.69 C ATOM 447 C ARG A 45 -9.955 -3.795 -5.015 1.00 14.83 C ATOM 448 O ARG A 45 -9.355 -3.585 -6.063 1.00 14.40 O ATOM 449 CB ARG A 45 -8.970 -3.673 -2.731 1.00 16.96 C ATOM 450 CG ARG A 45 -8.083 -2.505 -3.106 1.00 17.62 C ATOM 451 CD ARG A 45 -8.196 -1.347 -2.100 1.00 18.97 C ATOM 452 NE ARG A 45 -9.514 -0.704 -2.138 1.00 18.31 N ATOM 453 CZ ARG A 45 -9.798 0.443 -1.523 1.00 15.42 C ATOM 454 NH1 ARG A 45 -8.866 1.056 -0.812 1.00 14.66 N ATOM 455 NH2 ARG A 45 -11.017 0.971 -1.601 1.00 15.75 N ATOM 456 HE ARG A 45 -10.271 -1.171 -2.677 1.00 0.00 H ATOM 457 HH12 ARG A 45 -9.084 1.952 -0.331 1.00 0.00 H ATOM 458 HH11 ARG A 45 -7.915 0.642 -0.734 1.00 0.00 H ATOM 459 HH22 ARG A 45 -11.228 1.867 -1.117 1.00 0.00 H ATOM 460 HH21 ARG A 45 -11.759 0.488 -2.146 1.00 0.00 H ATOM 461 H ARG A 45 -7.359 -4.697 -4.865 1.00 0.00 H ATOM 462 N ARG A 46 -11.180 -3.335 -4.787 1.00 14.04 N ATOM 463 CA ARG A 46 -11.822 -2.439 -5.741 1.00 13.00 C ATOM 464 C ARG A 46 -12.051 -1.078 -5.097 1.00 13.25 C ATOM 465 O ARG A 46 -12.170 -0.969 -3.882 1.00 15.90 O ATOM 466 CB ARG A 46 -13.149 -3.010 -6.245 1.00 15.19 C ATOM 467 CG ARG A 46 -13.029 -4.250 -7.117 1.00 16.05 C ATOM 468 CD ARG A 46 -14.338 -4.541 -7.831 1.00 15.35 C ATOM 469 NE ARG A 46 -14.624 -3.585 -8.900 1.00 16.34 N ATOM 470 CZ ARG A 46 -14.243 -3.760 -10.161 1.00 17.53 C ATOM 471 NH1 ARG A 46 -13.559 -4.847 -10.493 1.00 19.24 N ATOM 472 NH2 ARG A 46 -14.543 -2.857 -11.081 1.00 17.64 N ATOM 473 HE ARG A 46 -15.154 -2.723 -8.661 1.00 0.00 H ATOM 474 HH12 ARG A 46 -13.257 -4.991 -11.478 1.00 0.00 H ATOM 475 HH11 ARG A 46 -13.324 -5.555 -9.768 1.00 0.00 H ATOM 476 HH22 ARG A 46 -14.242 -2.999 -12.066 1.00 0.00 H ATOM 477 HH21 ARG A 46 -15.079 -2.006 -10.818 1.00 0.00 H ATOM 478 H ARG A 46 -11.685 -3.616 -3.922 1.00 0.00 H ATOM 479 N GLY A 47 -12.112 -0.038 -5.910 1.00 9.78 N ATOM 480 CA GLY A 47 -12.359 1.289 -5.373 1.00 8.30 C ATOM 481 C GLY A 47 -12.508 2.352 -6.432 1.00 8.10 C ATOM 482 O GLY A 47 -12.298 2.100 -7.622 1.00 10.03 O ATOM 483 H GLY A 47 -11.983 -0.169 -6.934 1.00 0.00 H ATOM 484 N MET A 48 -12.879 3.549 -5.989 1.00 7.69 N ATOM 485 CA MET A 48 -13.094 4.690 -6.883 1.00 8.97 C ATOM 486 C MET A 48 -11.816 5.489 -7.143 1.00 8.49 C ATOM 487 O MET A 48 -10.970 5.601 -6.262 1.00 11.20 O ATOM 488 CB MET A 48 -14.147 5.621 -6.293 1.00 10.51 C ATOM 489 CG MET A 48 -15.425 4.910 -5.891 1.00 11.95 C ATOM 490 SD MET A 48 -16.271 4.192 -7.312 1.00 16.84 S ATOM 491 CE MET A 48 -16.605 5.661 -8.272 1.00 21.16 C ATOM 492 H MET A 48 -13.022 3.681 -4.967 1.00 0.00 H ATOM 493 N PHE A 49 -11.688 6.049 -8.350 1.00 8.39 N ATOM 494 CA PHE A 49 -10.559 6.925 -8.668 1.00 7.97 C ATOM 495 C PHE A 49 -10.966 8.022 -9.648 1.00 8.31 C ATOM 496 O PHE A 49 -11.878 7.836 -10.459 1.00 9.19 O ATOM 497 CB PHE A 49 -9.376 6.106 -9.215 1.00 9.63 C ATOM 498 CG PHE A 49 -9.707 5.261 -10.424 1.00 8.38 C ATOM 499 CD1 PHE A 49 -9.390 5.700 -11.705 1.00 9.46 C ATOM 500 CD2 PHE A 49 -10.317 4.013 -10.275 1.00 9.17 C ATOM 501 CE1 PHE A 49 -9.673 4.911 -12.822 1.00 10.24 C ATOM 502 CE2 PHE A 49 -10.618 3.235 -11.379 1.00 7.86 C ATOM 503 CZ PHE A 49 -10.289 3.675 -12.654 1.00 9.95 C ATOM 504 H PHE A 49 -12.405 5.858 -9.078 1.00 0.00 H ATOM 505 N PRO A 50 -10.322 9.194 -9.542 1.00 9.00 N ATOM 506 CA PRO A 50 -10.716 10.327 -10.393 1.00 8.18 C ATOM 507 C PRO A 50 -10.280 10.112 -11.845 1.00 8.50 C ATOM 508 O PRO A 50 -9.151 9.663 -12.082 1.00 8.40 O ATOM 509 CB PRO A 50 -10.000 11.516 -9.739 1.00 10.92 C ATOM 510 CG PRO A 50 -8.816 10.907 -9.035 1.00 10.98 C ATOM 511 CD PRO A 50 -9.321 9.575 -8.523 1.00 10.27 C ATOM 512 N ASP A 51 -11.141 10.413 -12.811 1.00 9.58 N ATOM 513 CA ASP A 51 -10.855 9.950 -14.166 1.00 11.02 C ATOM 514 C ASP A 51 -9.849 10.846 -14.886 1.00 12.16 C ATOM 515 O ASP A 51 -9.427 10.522 -15.986 1.00 13.06 O ATOM 516 CB ASP A 51 -12.150 9.783 -15.004 1.00 17.01 C ATOM 517 CG ASP A 51 -12.862 11.093 -15.336 1.00 19.55 C ATOM 518 OD1 ASP A 51 -12.240 12.175 -15.316 1.00 16.26 O ATOM 519 OD2 ASP A 51 -14.067 11.013 -15.692 1.00 18.64 O ATOM 520 H ASP A 51 -11.998 10.965 -12.607 1.00 0.00 H ATOM 521 N ASN A 52 -9.428 11.943 -14.256 1.00 11.89 N ATOM 522 CA ASN A 52 -8.421 12.794 -14.883 1.00 11.20 C ATOM 523 C ASN A 52 -7.005 12.548 -14.332 1.00 12.21 C ATOM 524 O ASN A 52 -6.081 13.291 -14.644 1.00 13.02 O ATOM 525 CB ASN A 52 -8.813 14.284 -14.774 1.00 13.06 C ATOM 526 CG ASN A 52 -8.990 14.778 -13.328 1.00 13.39 C ATOM 527 OD1 ASN A 52 -9.156 13.995 -12.399 1.00 12.15 O ATOM 528 ND2 ASN A 52 -9.000 16.105 -13.159 1.00 13.65 N ATOM 529 HD22 ASN A 52 -8.855 16.734 -13.974 1.00 0.00 H ATOM 530 HD21 ASN A 52 -9.153 16.507 -12.212 1.00 0.00 H ATOM 531 H ASN A 52 -9.815 12.191 -13.323 1.00 0.00 H ATOM 532 N PHE A 53 -6.836 11.475 -13.557 1.00 11.23 N ATOM 533 CA PHE A 53 -5.511 11.104 -13.047 1.00 10.24 C ATOM 534 C PHE A 53 -4.963 9.903 -13.813 1.00 10.71 C ATOM 535 O PHE A 53 -3.868 9.426 -13.522 1.00 11.66 O ATOM 536 CB PHE A 53 -5.566 10.769 -11.546 1.00 9.58 C ATOM 537 CG PHE A 53 -5.619 11.973 -10.641 1.00 9.95 C ATOM 538 CD1 PHE A 53 -6.625 12.921 -10.780 1.00 11.40 C ATOM 539 CD2 PHE A 53 -4.702 12.118 -9.606 1.00 9.63 C ATOM 540 CE1 PHE A 53 -6.683 14.024 -9.933 1.00 12.12 C ATOM 541 CE2 PHE A 53 -4.752 13.210 -8.749 1.00 11.77 C ATOM 542 CZ PHE A 53 -5.746 14.172 -8.917 1.00 11.36 C ATOM 543 H PHE A 53 -7.660 10.890 -13.310 1.00 0.00 H ATOM 544 N VAL A 54 -5.730 9.432 -14.793 1.00 9.77 N ATOM 545 CA VAL A 54 -5.509 8.129 -15.409 1.00 9.37 C ATOM 546 C VAL A 54 -5.758 8.217 -16.915 1.00 10.31 C ATOM 547 O VAL A 54 -6.476 9.105 -17.380 1.00 14.57 O ATOM 548 CB VAL A 54 -6.461 7.072 -14.811 1.00 10.60 C ATOM 549 CG1 VAL A 54 -6.089 6.750 -13.367 1.00 10.89 C ATOM 550 CG2 VAL A 54 -7.898 7.583 -14.888 1.00 12.13 C ATOM 551 H VAL A 54 -6.519 10.017 -15.134 1.00 0.00 H ATOM 552 N LYS A 55 -5.164 7.298 -17.671 1.00 12.15 N ATOM 553 CA LYS A 55 -5.380 7.196 -19.103 1.00 13.30 C ATOM 554 C LYS A 55 -5.917 5.822 -19.465 1.00 12.08 C ATOM 555 O LYS A 55 -5.374 4.799 -19.040 1.00 13.52 O ATOM 556 CB LYS A 55 -4.076 7.459 -19.860 1.00 15.73 C ATOM 557 CG LYS A 55 -4.229 7.434 -21.374 1.00 21.25 C ATOM 558 CD LYS A 55 -2.876 7.456 -22.071 1.00 27.14 C ATOM 559 CE LYS A 55 -2.089 6.183 -21.789 1.00 30.26 C ATOM 560 NZ LYS A 55 -0.935 6.009 -22.724 1.00 34.38 N ATOM 561 HZ1 LYS A 55 -1.287 5.961 -23.702 1.00 0.00 H ATOM 562 HZ2 LYS A 55 -0.287 6.817 -22.627 1.00 0.00 H ATOM 563 HZ3 LYS A 55 -0.432 5.129 -22.491 1.00 0.00 H ATOM 564 H LYS A 55 -4.516 6.623 -17.216 1.00 0.00 H ATOM 565 N GLU A 56 -6.979 5.792 -20.260 1.00 12.51 N ATOM 566 CA GLU A 56 -7.562 4.526 -20.698 1.00 15.30 C ATOM 567 C GLU A 56 -6.646 3.794 -21.666 1.00 16.83 C ATOM 568 O GLU A 56 -6.175 4.374 -22.646 1.00 16.52 O ATOM 569 CB GLU A 56 -8.926 4.764 -21.360 1.00 16.84 C ATOM 570 CG GLU A 56 -9.615 3.492 -21.827 1.00 18.21 C ATOM 571 CD GLU A 56 -10.980 3.741 -22.452 1.00 21.08 C ATOM 572 OE1 GLU A 56 -11.386 4.915 -22.583 1.00 21.36 O ATOM 573 OE2 GLU A 56 -11.650 2.750 -22.812 1.00 22.31 O ATOM 574 H GLU A 56 -7.404 6.686 -20.577 1.00 0.00 H ATOM 575 N ILE A 57 -6.398 2.514 -21.399 1.00 15.28 N ATOM 576 CA ILE A 57 -5.661 1.676 -22.340 1.00 19.98 C ATOM 577 C ILE A 57 -6.581 1.255 -23.475 1.00 24.12 C ATOM 578 O ILE A 57 -7.539 0.523 -23.255 1.00 23.74 O ATOM 579 CB ILE A 57 -5.087 0.417 -21.661 1.00 20.94 C ATOM 580 CG1 ILE A 57 -4.097 0.802 -20.565 1.00 21.93 C ATOM 581 CG2 ILE A 57 -4.430 -0.511 -22.688 1.00 21.37 C ATOM 582 CD1 ILE A 57 -3.492 -0.414 -19.871 1.00 21.67 C ATOM 583 H ILE A 57 -6.735 2.104 -20.505 1.00 0.00 H ATOM 584 N LYS A 58 -6.295 1.720 -24.686 1.00 30.03 N ATOM 585 CA LYS A 58 -7.110 1.354 -25.840 1.00 36.03 C ATOM 586 C LYS A 58 -6.332 0.450 -26.788 1.00 39.84 C ATOM 587 O LYS A 58 -6.073 -0.709 -26.472 1.00 41.38 O ATOM 588 CB LYS A 58 -7.599 2.605 -26.576 1.00 37.84 C ATOM 589 CG LYS A 58 -8.492 3.500 -25.727 1.00 39.00 C ATOM 590 CD LYS A 58 -8.817 4.801 -26.436 1.00 41.61 C ATOM 591 CE LYS A 58 -9.450 5.813 -25.484 1.00 41.26 C ATOM 592 NZ LYS A 58 -10.938 5.758 -25.490 1.00 42.34 N ATOM 593 HZ1 LYS A 58 -11.287 5.961 -26.448 1.00 0.00 H ATOM 594 HZ2 LYS A 58 -11.250 4.809 -25.199 1.00 0.00 H ATOM 595 HZ3 LYS A 58 -11.313 6.466 -24.826 1.00 0.00 H ATOM 596 H LYS A 58 -5.480 2.353 -24.813 1.00 0.00 H TER 597 LYS A 58 HETATM 598 O HOH 1 -18.201 -3.110 -9.141 1.00 35.76 O HETATM 599 O HOH 2 -18.397 3.711 -3.177 1.00 30.66 O HETATM 600 O HOH 3 -6.650 6.534 -23.979 1.00 24.70 O HETATM 601 O HOH 4 -17.222 -3.054 -6.607 1.00 41.09 O HETATM 602 O HOH 5 -13.791 3.279 -24.191 1.00 37.19 O HETATM 603 O HOH 6 -5.128 8.600 2.301 1.00 17.93 O HETATM 604 O HOH 7 -5.675 3.792 0.536 1.00 19.89 O HETATM 605 O HOH 8 -9.465 3.414 0.606 1.00 16.19 O HETATM 606 O HOH 9 -22.692 17.459 -15.761 1.00 25.48 O HETATM 607 O HOH 10 -0.853 14.053 -8.334 1.00 17.34 O HETATM 608 O HOH 11 -11.309 -7.749 -2.862 1.00 24.52 O HETATM 609 O HOH 12 3.564 7.260 -0.973 1.00 15.09 O HETATM 610 O HOH 13 -16.034 8.987 -15.483 1.00 18.85 O HETATM 611 O HOH 14 -8.298 8.244 -20.867 1.00 15.36 O HETATM 612 O HOH 15 -23.298 2.820 -14.685 1.00 41.53 O HETATM 613 O HOH 16 -14.688 7.696 4.145 1.00 20.98 O HETATM 614 O HOH 17 1.877 6.607 -20.377 1.00 28.38 O HETATM 615 O HOH 18 -12.515 -4.172 -2.268 1.00 23.26 O HETATM 616 O HOH 19 -3.686 3.091 -25.146 1.00 31.90 O HETATM 617 O HOH 20 -5.830 0.900 -0.836 1.00 39.07 O HETATM 618 O HOH 21 -16.216 6.196 1.251 1.00 19.97 O HETATM 619 O HOH 22 3.695 9.855 -3.535 1.00 33.15 O HETATM 620 O HOH 23 -1.953 13.930 1.095 1.00 43.53 O HETATM 621 O HOH 24 -8.633 -0.545 -29.068 1.00 49.02 O HETATM 622 O HOH 25 -22.470 12.494 -15.953 1.00 32.19 O HETATM 623 O HOH 26 -7.267 8.526 -22.870 1.00 43.58 O HETATM 624 O HOH 27 -7.934 6.385 3.483 1.00 38.51 O HETATM 625 O HOH 28 -0.919 13.046 -3.422 1.00 44.71 O HETATM 626 O HOH 29 -22.463 18.975 -17.350 1.00 43.42 O HETATM 627 O HOH 30 -4.648 -2.471 -0.451 1.00 38.46 O HETATM 628 O HOH 31 -0.886 2.586 -0.921 1.00 38.23 O HETATM 629 O HOH 32 3.268 -7.673 -11.906 1.00 15.00 O HETATM 630 O HOH 33 -5.378 1.402 -3.199 1.00 17.02 O HETATM 631 O HOH 34 -0.149 -2.332 -11.732 1.00 14.21 O HETATM 632 O HOH 35 -14.017 -3.544 -17.398 1.00 13.90 O HETATM 633 O HOH 36 5.030 5.263 -8.829 1.00 14.65 O HETATM 634 O HOH 37 -3.056 -4.212 -11.752 1.00 14.32 O HETATM 635 O HOH 38 4.757 7.564 -7.831 1.00 18.16 O HETATM 636 O HOH 39 -5.594 13.335 -2.099 1.00 27.82 O HETATM 637 O HOH 40 -3.647 13.102 -3.504 1.00 23.52 O HETATM 638 O HOH 41 -1.338 2.018 -4.784 1.00 16.11 O HETATM 639 O HOH 42 -18.746 0.641 -17.395 1.00 19.74 O HETATM 640 O HOH 43 -16.248 -7.684 -9.290 1.00 36.36 O HETATM 641 O HOH 44 -16.481 -7.129 -12.109 1.00 21.44 O HETATM 642 O HOH 45 1.899 12.460 -9.554 1.00 25.23 O HETATM 643 O HOH 46 -12.524 12.951 -2.999 1.00 20.98 O HETATM 644 O HOH 47 2.561 1.374 -16.325 1.00 32.46 O HETATM 645 O HOH 48 0.454 -2.298 -8.763 1.00 32.73 O HETATM 646 O HOH 49 -16.639 -0.670 -18.209 1.00 29.62 O HETATM 647 O HOH 50 -21.551 5.697 -8.032 1.00 33.73 O HETATM 648 O HOH 51 -18.445 6.171 -11.635 1.00 16.09 O HETATM 649 O HOH 52 -5.216 -1.083 -4.117 1.00 30.35 O HETATM 650 O HOH 53 -4.373 -5.566 -10.055 1.00 18.23 O HETATM 651 O HOH 54 -17.965 10.899 -15.783 1.00 17.32 O HETATM 652 O HOH 55 -7.590 -9.946 -2.904 1.00 30.20 O HETATM 653 O HOH 56 -20.001 10.360 -3.711 1.00 26.56 O HETATM 654 O HOH 57 -10.822 14.251 -3.628 1.00 34.24 O HETATM 655 O HOH 58 -8.143 -1.673 -21.792 1.00 28.27 O HETATM 656 O HOH 59 -16.843 -6.877 -15.668 1.00 26.90 O HETATM 657 O HOH 60 -6.382 -6.927 -18.596 1.00 27.05 O HETATM 658 O HOH 61 2.719 10.512 -15.810 1.00 40.97 O HETATM 659 O HOH 62 -18.347 8.166 0.086 1.00 47.89 O HETATM 660 O HOH 63 -19.937 5.931 -6.300 1.00 34.82 O HETATM 661 O HOH 64 -21.364 -0.207 -14.413 1.00 44.65 O HETATM 662 O HOH 65 -20.302 -0.848 -16.325 1.00 43.07 O HETATM 663 O HOH 66 -21.073 13.682 -17.418 1.00 33.06 O HETATM 664 O HOH 67 -8.964 15.183 4.139 1.00 46.71 O HETATM 665 O HOH 68 -4.514 13.900 1.156 1.00 46.76 O HETATM 666 O HOH 69 -9.574 12.626 5.473 1.00 46.80 O HETATM 667 O HOH 70 -21.362 -4.638 -13.631 1.00 39.91 O HETATM 668 O HOH 71 -2.160 -0.846 -4.099 1.00 29.43 O HETATM 669 O HOH 72 -3.306 -3.795 -1.989 1.00 49.09 O HETATM 670 O HOH 73 -21.779 15.134 -19.322 1.00 41.58 O HETATM 671 O HOH 74 -6.460 -7.597 -20.838 1.00 50.03 O HETATM 672 O HOH 75 -22.694 -4.210 -17.219 1.00 42.29 O HETATM 673 O HOH 76 -20.771 -4.136 -15.877 1.00 45.36 O HETATM 674 O HOH 77 -4.447 20.984 -10.317 1.00 16.75 O HETATM 675 O HOH 78 -7.414 23.230 -8.997 1.00 25.42 O HETATM 676 O HOH 79 -29.970 12.427 -8.621 1.00 16.72 O HETATM 677 O HOH 80 3.069 21.376 -12.988 1.00 48.31 O HETATM 678 O HOH 81 -12.624 19.614 -7.404 1.00 43.72 O HETATM 679 O HOH 82 -11.470 18.892 -11.831 1.00 26.23 O HETATM 680 O HOH 83 -7.129 16.932 -6.248 1.00 18.96 O HETATM 681 O HOH 84 -2.714 16.291 -8.198 1.00 20.57 O HETATM 682 O HOH 85 -20.371 17.877 -4.507 1.00 28.39 O HETATM 683 O HOH 86 -10.065 17.825 -5.368 1.00 33.40 O HETATM 684 O HOH 87 -26.445 15.214 -5.171 1.00 40.56 O HETATM 685 O HOH 88 -12.735 18.251 -4.455 1.00 65.31 O HETATM 686 O HOH 89 -12.558 20.545 -9.880 1.00 33.53 O HETATM 687 O HOH 90 -16.928 20.721 -10.157 1.00 38.43 O HETATM 688 O HOH 91 -15.604 16.059 -3.120 1.00 33.09 O HETATM 689 O HOH 92 -12.697 15.385 -5.045 1.00 34.04 O HETATM 690 O HOH 93 -26.838 12.805 0.209 1.00 46.23 O HETATM 691 O HOH 94 -25.184 13.580 1.507 1.00 43.57 O HETATM 692 N ASN A 95 1.863 20.232 -15.114 1.00 0.24 N HETATM 693 CA ASN A 95 0.436 20.446 -14.911 1.00 0.08 C HETATM 694 C ASN A 95 -0.226 19.267 -14.203 1.00 0.23 C HETATM 695 O ASN A 95 -0.299 18.169 -14.750 1.00 -0.39 O HETATM 696 N ASN A 95 -0.708 19.505 -12.987 1.00 -0.26 N HETATM 697 CA ASN A 95 -1.318 18.452 -12.184 1.00 0.13 C HETATM 698 C ASN A 95 -2.834 18.555 -12.213 1.00 0.21 C HETATM 699 O ASN A 95 -3.403 19.658 -12.183 1.00 -0.39 O HETATM 700 N ASN A 95 -3.504 17.404 -12.253 1.00 -0.25 N HETATM 701 CA ASN A 95 -4.965 17.408 -12.265 1.00 0.13 C HETATM 702 C ASN A 95 -5.535 17.664 -10.882 1.00 0.20 C HETATM 703 O ASN A 95 -4.922 17.317 -9.870 1.00 -0.39 O HETATM 704 N ASN A 95 -6.705 18.283 -10.846 1.00 -0.26 N HETATM 705 CA ASN A 95 -7.477 18.386 -9.616 1.00 0.16 C HETATM 706 C ASN A 95 -8.629 17.380 -9.686 1.00 0.21 C HETATM 707 O ASN A 95 -9.338 17.322 -10.687 1.00 -0.39 O HETATM 708 N ASN A 95 -8.792 16.568 -8.649 1.00 -0.26 N HETATM 709 CA ASN A 95 -9.833 15.550 -8.672 1.00 0.13 C HETATM 710 C ASN A 95 -11.208 16.207 -8.666 1.00 0.21 C HETATM 711 O ASN A 95 -11.447 17.187 -7.949 1.00 -0.39 O HETATM 712 N ASN A 95 -12.114 15.698 -9.503 1.00 -0.25 N HETATM 713 CA ASN A 95 -13.461 16.279 -9.509 1.00 0.13 C HETATM 714 C ASN A 95 -14.174 16.049 -8.176 1.00 0.21 C HETATM 715 O ASN A 95 -13.857 15.089 -7.477 1.00 -0.39 O HETATM 716 N ASN A 95 -15.107 16.937 -7.802 1.00 -0.25 N HETATM 717 CA ASN A 95 -15.840 16.692 -6.557 1.00 0.13 C HETATM 718 C ASN A 95 -16.587 15.361 -6.579 1.00 0.20 C HETATM 719 O ASN A 95 -17.037 14.943 -7.648 1.00 -0.39 O HETATM 720 N ASN A 95 -16.718 14.722 -5.418 1.00 -0.26 N HETATM 721 CA ASN A 95 -17.573 13.544 -5.276 1.00 0.13 C HETATM 722 C ASN A 95 -19.041 13.974 -5.252 1.00 0.20 C HETATM 723 O ASN A 95 -19.364 15.121 -4.917 1.00 -0.39 O HETATM 724 N ASN A 95 -19.935 13.048 -5.571 1.00 -0.26 N HETATM 725 CA ASN A 95 -21.365 13.349 -5.544 1.00 0.13 C HETATM 726 C ASN A 95 -21.848 13.691 -4.136 1.00 0.20 C HETATM 727 O ASN A 95 -22.612 14.646 -3.952 1.00 -0.39 O HETATM 728 N ASN A 95 -21.417 12.900 -3.155 1.00 -0.27 N HETATM 729 CA ASN A 95 -21.603 13.221 -1.733 1.00 0.09 C HETATM 730 C ASN A 95 -23.021 13.651 -1.361 1.00 0.06 C HETATM 731 O ASN A 95 -23.221 14.729 -0.795 1.00 -0.57 O HETATM 732 OXT ASN A 95 -23.985 12.926 -1.622 1.00 -0.57 O HETATM 733 CB ASN A 95 -20.619 14.319 -1.313 1.00 -0.03 C HETATM 734 H81 ASN A 95 -20.764 14.554 -0.248 1.00 0.03 H HETATM 735 H82 ASN A 95 -20.798 15.222 -1.915 1.00 0.03 H HETATM 736 H83 ASN A 95 -19.589 13.969 -1.474 1.00 0.03 H HETATM 737 H80 ASN A 95 -21.373 12.311 -1.159 1.00 0.07 H HETATM 738 H79 ASN A 95 -20.947 12.051 -3.396 1.00 0.19 H HETATM 739 CB ASN A 95 -22.168 12.175 -6.106 1.00 -0.01 C HETATM 740 CG ASN A 95 -23.624 12.503 -6.336 1.00 -0.02 C HETATM 741 CD ASN A 95 -24.243 11.559 -7.344 1.00 0.06 C HETATM 742 NE ASN A 95 -25.278 12.247 -8.098 1.00 -0.27 N HETATM 743 CZ ASN A 95 -26.537 12.369 -7.698 1.00 0.29 C HETATM 744 NH1 ASN A 95 -26.930 11.825 -6.551 1.00 -0.28 N HETATM 745 H75 ASN A 95 -27.908 11.922 -6.244 1.00 0.26 H HETATM 746 H76 ASN A 95 -26.256 11.307 -5.969 1.00 0.26 H HETATM 747 NH2 ASN A 95 -27.401 13.029 -8.451 1.00 -0.28 N HETATM 748 H77 ASN A 95 -27.094 13.450 -9.339 1.00 0.26 H HETATM 749 H78 ASN A 95 -28.381 13.122 -8.149 1.00 0.26 H HETATM 750 H74 ASN A 95 -25.017 12.667 -9.002 1.00 0.26 H HETATM 751 H72 ASN A 95 -24.686 10.701 -6.816 1.00 0.07 H HETATM 752 H73 ASN A 95 -23.465 11.202 -8.035 1.00 0.07 H HETATM 753 H70 ASN A 95 -23.705 13.534 -6.712 1.00 0.03 H HETATM 754 H71 ASN A 95 -24.166 12.417 -5.383 1.00 0.03 H HETATM 755 H68 ASN A 95 -22.107 11.338 -5.395 1.00 0.03 H HETATM 756 H69 ASN A 95 -21.722 11.874 -7.066 1.00 0.03 H HETATM 757 H67 ASN A 95 -21.539 14.225 -6.186 1.00 0.08 H HETATM 758 H66 ASN A 95 -19.627 12.133 -5.833 1.00 0.19 H HETATM 759 CB ASN A 95 -17.263 12.769 -3.988 1.00 -0.01 C HETATM 760 CG ASN A 95 -15.849 12.229 -3.841 1.00 -0.02 C HETATM 761 CD ASN A 95 -15.536 11.178 -4.874 1.00 0.06 C HETATM 762 NE ASN A 95 -16.485 10.064 -4.887 1.00 -0.27 N HETATM 763 CZ ASN A 95 -16.374 8.965 -4.139 1.00 0.29 C HETATM 764 NH1 ASN A 95 -15.367 8.828 -3.289 1.00 -0.28 N HETATM 765 H62 ASN A 95 -15.289 7.976 -2.716 1.00 0.26 H HETATM 766 H63 ASN A 95 -14.662 9.574 -3.202 1.00 0.26 H HETATM 767 NH2 ASN A 95 -17.283 8.004 -4.233 1.00 -0.28 N HETATM 768 H64 ASN A 95 -18.069 8.102 -4.891 1.00 0.26 H HETATM 769 H65 ASN A 95 -17.203 7.160 -3.648 1.00 0.26 H HETATM 770 H61 ASN A 95 -17.296 10.133 -5.518 1.00 0.26 H HETATM 771 H59 ASN A 95 -14.533 10.777 -4.668 1.00 0.07 H HETATM 772 H60 ASN A 95 -15.545 11.653 -5.866 1.00 0.07 H HETATM 773 H57 ASN A 95 -15.740 11.786 -2.840 1.00 0.03 H HETATM 774 H58 ASN A 95 -15.138 13.060 -3.954 1.00 0.03 H HETATM 775 H55 ASN A 95 -17.953 11.914 -3.939 1.00 0.03 H HETATM 776 H56 ASN A 95 -17.453 13.443 -3.139 1.00 0.03 H HETATM 777 H54 ASN A 95 -17.404 12.881 -6.138 1.00 0.08 H HETATM 778 H53 ASN A 95 -16.217 15.057 -4.620 1.00 0.19 H HETATM 779 CB ASN A 95 -16.829 17.862 -6.493 1.00 -0.01 C HETATM 780 CG ASN A 95 -16.171 18.956 -7.269 1.00 -0.03 C HETATM 781 CD ASN A 95 -15.379 18.272 -8.364 1.00 0.04 C HETATM 782 H51 ASN A 95 -15.969 18.197 -9.289 1.00 0.05 H HETATM 783 H52 ASN A 95 -14.443 18.812 -8.569 1.00 0.05 H HETATM 784 H49 ASN A 95 -15.501 19.537 -6.618 1.00 0.03 H HETATM 785 H50 ASN A 95 -16.928 19.624 -7.705 1.00 0.03 H HETATM 786 H47 ASN A 95 -16.997 18.172 -5.451 1.00 0.03 H HETATM 787 H48 ASN A 95 -17.789 17.584 -6.952 1.00 0.03 H HETATM 788 H46 ASN A 95 -15.156 16.708 -5.696 1.00 0.08 H HETATM 789 CB ASN A 95 -14.166 15.529 -10.642 1.00 -0.01 C HETATM 790 CG ASN A 95 -13.096 14.885 -11.434 1.00 -0.03 C HETATM 791 CD ASN A 95 -11.971 14.612 -10.487 1.00 0.04 C HETATM 792 H44 ASN A 95 -12.082 13.627 -10.011 1.00 0.05 H HETATM 793 H45 ASN A 95 -10.999 14.664 -10.999 1.00 0.05 H HETATM 794 H42 ASN A 95 -12.761 15.557 -12.238 1.00 0.03 H HETATM 795 H43 ASN A 95 -13.461 13.944 -11.871 1.00 0.03 H HETATM 796 H40 ASN A 95 -14.735 16.231 -11.269 1.00 0.03 H HETATM 797 H41 ASN A 95 -14.847 14.769 -10.231 1.00 0.03 H HETATM 798 H39 ASN A 95 -13.420 17.358 -9.719 1.00 0.08 H HETATM 799 CB ASN A 95 -9.675 14.598 -7.498 1.00 -0.02 C HETATM 800 H36 ASN A 95 -10.469 13.838 -7.533 1.00 0.03 H HETATM 801 H37 ASN A 95 -9.748 15.162 -6.556 1.00 0.03 H HETATM 802 H38 ASN A 95 -8.693 14.105 -7.555 1.00 0.03 H HETATM 803 H35 ASN A 95 -9.731 14.970 -9.601 1.00 0.08 H HETATM 804 H34 ASN A 95 -8.198 16.655 -7.849 1.00 0.19 H HETATM 805 CB ASN A 95 -8.018 19.818 -9.414 1.00 0.09 C HETATM 806 OG1 ASN A 95 -6.927 20.713 -9.156 1.00 -0.39 O HETATM 807 H30 ASN A 95 -7.263 21.593 -9.032 1.00 0.21 H HETATM 808 CG2 ASN A 95 -9.007 19.878 -8.256 1.00 -0.03 C HETATM 809 H31 ASN A 95 -9.373 20.909 -8.139 1.00 0.03 H HETATM 810 H32 ASN A 95 -8.507 19.559 -7.330 1.00 0.03 H HETATM 811 H33 ASN A 95 -9.855 19.209 -8.463 1.00 0.03 H HETATM 812 H29 ASN A 95 -8.532 20.134 -10.334 1.00 0.06 H HETATM 813 H28 ASN A 95 -6.829 18.133 -8.764 1.00 0.08 H HETATM 814 H27 ASN A 95 -7.067 18.690 -11.685 1.00 0.19 H HETATM 815 CB ASN A 95 -5.312 15.995 -12.736 1.00 -0.01 C HETATM 816 CG ASN A 95 -4.166 15.168 -12.219 1.00 -0.03 C HETATM 817 CD ASN A 95 -2.947 16.041 -12.313 1.00 0.04 C HETATM 818 H25 ASN A 95 -2.264 15.857 -11.471 1.00 0.05 H HETATM 819 H26 ASN A 95 -2.414 15.874 -13.261 1.00 0.05 H HETATM 820 H23 ASN A 95 -4.038 14.266 -12.835 1.00 0.03 H HETATM 821 H24 ASN A 95 -4.347 14.876 -11.174 1.00 0.03 H HETATM 822 H21 ASN A 95 -5.369 15.948 -13.834 1.00 0.03 H HETATM 823 H22 ASN A 95 -6.267 15.659 -12.305 1.00 0.03 H HETATM 824 H20 ASN A 95 -5.349 18.165 -12.965 1.00 0.08 H HETATM 825 CB ASN A 95 -0.828 18.517 -10.738 1.00 -0.01 C HETATM 826 CG ASN A 95 0.681 18.380 -10.561 1.00 -0.04 C HETATM 827 CD1 ASN A 95 1.057 18.607 -9.108 1.00 -0.06 C HETATM 828 H14 ASN A 95 2.146 18.506 -8.991 1.00 0.02 H HETATM 829 H15 ASN A 95 0.550 17.862 -8.477 1.00 0.02 H HETATM 830 H16 ASN A 95 0.748 19.617 -8.803 1.00 0.02 H HETATM 831 CD2 ASN A 95 1.150 17.008 -11.045 1.00 -0.06 C HETATM 832 H17 ASN A 95 0.864 16.873 -12.098 1.00 0.02 H HETATM 833 H18 ASN A 95 0.680 16.223 -10.434 1.00 0.02 H HETATM 834 H19 ASN A 95 2.244 16.940 -10.951 1.00 0.02 H HETATM 835 H13 ASN A 95 1.176 19.150 -11.171 1.00 0.03 H HETATM 836 H11 ASN A 95 -1.312 17.704 -10.177 1.00 0.03 H HETATM 837 H12 ASN A 95 -1.134 19.486 -10.317 1.00 0.03 H HETATM 838 H10 ASN A 95 -1.025 17.481 -12.609 1.00 0.08 H HETATM 839 H9 ASN A 95 -0.651 20.431 -12.613 1.00 0.19 H HETATM 840 CB ASN A 95 -0.255 20.706 -16.251 1.00 0.10 C HETATM 841 CG ASN A 95 0.220 21.983 -16.913 1.00 0.18 C HETATM 842 OD1 ASN A 95 -0.052 23.084 -16.433 1.00 -0.40 O HETATM 843 ND2 ASN A 95 0.938 21.843 -18.022 1.00 -0.30 N HETATM 844 H7 ASN A 95 1.279 22.651 -18.502 1.00 0.18 H HETATM 845 H8 ASN A 95 1.138 20.930 -18.376 1.00 0.18 H HETATM 846 H5 ASN A 95 -1.339 20.780 -16.080 1.00 0.06 H HETATM 847 H6 ASN A 95 -0.047 19.862 -16.924 1.00 0.06 H HETATM 848 H4 ASN A 95 0.312 21.337 -14.278 1.00 0.11 H HETATM 849 H1 ASN A 95 2.259 21.032 -15.583 1.00 0.20 H HETATM 850 H2 ASN A 95 2.002 19.409 -15.678 1.00 0.20 H HETATM 851 H3 ASN A 95 2.314 20.108 -14.221 1.00 0.20 H CONECT 1 2 8 9 10 CONECT 8 1 CONECT 9 1 CONECT 10 1 CONECT 692 693 849 850 851 CONECT 693 692 694 840 848 CONECT 694 693 695 696 CONECT 695 694 CONECT 696 694 697 839 CONECT 697 696 698 825 838 CONECT 698 697 699 700 CONECT 699 698 CONECT 700 698 701 817 CONECT 701 700 702 815 824 CONECT 702 701 703 704 CONECT 703 702 CONECT 704 702 705 814 CONECT 705 704 706 805 813 CONECT 706 705 707 708 CONECT 707 706 CONECT 708 706 709 804 CONECT 709 708 710 799 803 CONECT 710 709 711 712 CONECT 711 710 CONECT 712 710 713 791 CONECT 713 712 714 789 798 CONECT 714 713 715 716 CONECT 715 714 CONECT 716 714 717 781 CONECT 717 716 718 779 788 CONECT 718 717 719 720 CONECT 719 718 CONECT 720 718 721 778 CONECT 721 720 722 759 777 CONECT 722 721 723 724 CONECT 723 722 CONECT 724 722 725 758 CONECT 725 724 726 739 757 CONECT 726 725 727 728 CONECT 727 726 CONECT 728 726 729 738 CONECT 729 728 730 733 737 CONECT 730 729 731 732 CONECT 731 730 CONECT 732 730 CONECT 733 729 734 735 736 CONECT 734 733 CONECT 735 733 CONECT 736 733 CONECT 737 729 CONECT 738 728 CONECT 739 725 740 755 756 CONECT 740 739 741 753 754 CONECT 741 740 742 751 752 CONECT 742 741 743 750 CONECT 743 742 744 747 CONECT 744 743 745 746 CONECT 745 744 CONECT 746 744 CONECT 747 743 748 749 CONECT 748 747 CONECT 749 747 CONECT 750 742 CONECT 751 741 CONECT 752 741 CONECT 753 740 CONECT 754 740 CONECT 755 739 CONECT 756 739 CONECT 757 725 CONECT 758 724 CONECT 759 721 760 775 776 CONECT 760 759 761 773 774 CONECT 761 760 762 771 772 CONECT 762 761 763 770 CONECT 763 762 764 767 CONECT 764 763 765 766 CONECT 765 764 CONECT 766 764 CONECT 767 763 768 769 CONECT 768 767 CONECT 769 767 CONECT 770 762 CONECT 771 761 CONECT 772 761 CONECT 773 760 CONECT 774 760 CONECT 775 759 CONECT 776 759 CONECT 777 721 CONECT 778 720 CONECT 779 717 780 786 787 CONECT 780 779 781 784 785 CONECT 781 716 780 782 783 CONECT 782 781 CONECT 783 781 CONECT 784 780 CONECT 785 780 CONECT 786 779 CONECT 787 779 CONECT 788 717 CONECT 789 713 790 796 797 CONECT 790 789 791 794 795 CONECT 791 712 790 792 793 CONECT 792 791 CONECT 793 791 CONECT 794 790 CONECT 795 790 CONECT 796 789 CONECT 797 789 CONECT 798 713 CONECT 799 709 800 801 802 CONECT 800 799 CONECT 801 799 CONECT 802 799 CONECT 803 709 CONECT 804 708 CONECT 805 705 806 808 812 CONECT 806 805 807 CONECT 807 806 CONECT 808 805 809 810 811 CONECT 809 808 CONECT 810 808 CONECT 811 808 CONECT 812 805 CONECT 813 705 CONECT 814 704 CONECT 815 701 816 822 823 CONECT 816 815 817 820 821 CONECT 817 700 816 818 819 CONECT 818 817 CONECT 819 817 CONECT 820 816 CONECT 821 816 CONECT 822 815 CONECT 823 815 CONECT 824 701 CONECT 825 697 826 836 837 CONECT 826 825 827 831 835 CONECT 827 826 828 829 830 CONECT 828 827 CONECT 829 827 CONECT 830 827 CONECT 831 826 832 833 834 CONECT 832 831 CONECT 833 831 CONECT 834 831 CONECT 835 826 CONECT 836 825 CONECT 837 825 CONECT 838 697 CONECT 839 696 CONECT 840 693 841 846 847 CONECT 841 840 842 843 CONECT 842 841 CONECT 843 841 844 845 CONECT 844 843 CONECT 845 843 CONECT 846 840 CONECT 847 840 CONECT 848 693 CONECT 849 692 CONECT 850 692 CONECT 851 692 MASTER 0 0 0 0 0 0 0 0 850 1 164 5 END
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Entry Information
PDB ID
4wci
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
the 1st SH3 domain from human CD2AP (CMS)
Ligand Name
16-mer
EC.Number
E.C.-.-.-.-
Resolution
1.65(Å)
Affinity (Kd/Ki/IC50)
Kd=8.9uM
Release Year
2015
Protein/NA Sequence
Check fasta file
Primary Reference
(2015) J.Biol.Chem. Vol. 290: pp. 25275-25292
Ligand Properties
Formula
C
4
7
H
8
4
N
1
7
O
1
3
Molecular Weight
1095.280
Exact Mass
1094.640
No. of atoms
161
No. of bonds
163
Polar Surface Area
495.81
LOGP Value
-2.48 (
Computed with XLOGP3
)
-5.17 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 9
No. of Hydrogen Bond Acceptors: 13
No. of Rotatable Bonds: 38
No. of Nitrogen and Oxygen Atoms: 30
No. of Rings: 3
Canonical SMILES
CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC[NH+]=C(N)N)CCC[NH+]=C(N)N)C)[C@H](O)C)NC(=O)[C@H](CC(=O)N)[NH3+])C
InChI String
InChI=1S/C47H81N17O13/c1-23(2)21-30(60-36(67)27(48)22-34(49)66)43(74)62-18-8-14-32(62)40(71)61-35(26(5)65)41(72)56-24(3)42(73)64-20-10-15-33(64)44(75)63-19-9-13-31(63)39(70)59-29(12-7-17-55-47(52)53)38(69)58-28(11-6-16-54-46(50)51)37(68)57-25(4)45(76)77/h23-33,35,65H,6-22,48H2,1-5H3,(H2,49,66)(H,56,72)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,61,71)(H,76,77)(H4,50,51,54)(H4,52,53,55)/p+3/t24-,25-,26+,27-,28-,29-,30-,31-,32-,33-,35-/m0/s1
Links to External Databases
RCSB PDB
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PDBsum
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Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q8TB24
Q9Y5K6
Entrez Gene ID
NCBI Entrez Gene ID:
79890
23607
ASD
Information of known allosteric effects of PDB entries
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