Browse entries in the PDBbind-CN Database
HEADER 6A87_COMPLEX COMPND 6A87_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 D 39 ALA PRO VAL PRO VAL THR LYS LEU VAL CYS ASP GLY ASP SEQRES 2 D 39 THR TYR LYS CYS THR ALA TYR LEU ASP TYR GLY ASP GLY SEQRES 3 D 39 LYS TRP VAL ALA GLN TRP ASP THR ALA VAL PHE HIS THR SEQRES 1 E 10 ALA PRO VAL PRO VAL THR LYS LEU VAL CYS SEQRES 1 E 30 ASP GLY ASP THR TYR LYS CYS THR ALA TYR LEU ASP TYR SEQRES 2 E 30 GLY ASP GLY LYS TRP VAL ALA GLN TRP ASP THR ALA VAL SEQRES 3 E 30 PHE HIS THR THR SEQRES 1 F 39 ALA PRO VAL PRO VAL THR LYS LEU VAL CYS ASP GLY ASP SEQRES 2 F 39 THR TYR LYS CYS THR ALA TYR LEU ASP TYR GLY ASP GLY SEQRES 3 F 39 LYS TRP VAL ALA GLN TRP ASP THR ALA VAL PHE HIS THR HET NAG A 157 53 SSBOND 1 CYS F 10 CYS F 17 ATOM 1 N ALA D 1 -6.845 33.444 -25.698 1.00 63.64 N ATOM 2 CA ALA D 1 -6.456 32.008 -25.484 1.00 63.54 C ATOM 3 C ALA D 1 -6.463 31.650 -23.994 1.00 60.47 C ATOM 4 O ALA D 1 -6.192 32.501 -23.146 1.00 59.30 O ATOM 5 CB ALA D 1 -5.102 31.745 -26.094 1.00 64.08 C ATOM 6 HN3 ALA D 1 -6.170 34.062 -25.204 1.00 0.00 H ATOM 7 HN2 ALA D 1 -7.802 33.602 -25.322 1.00 0.00 H ATOM 8 HN1 ALA D 1 -6.831 33.658 -26.716 1.00 0.00 H ATOM 9 N PRO D 2 -6.765 30.373 -23.644 1.00 51.66 N ATOM 10 CA PRO D 2 -6.952 29.945 -22.261 1.00 50.07 C ATOM 11 C PRO D 2 -5.704 30.091 -21.401 1.00 47.70 C ATOM 12 O PRO D 2 -4.653 29.603 -21.788 1.00 47.86 O ATOM 13 CB PRO D 2 -7.249 28.439 -22.364 1.00 56.64 C ATOM 14 CG PRO D 2 -6.693 28.037 -23.718 1.00 54.01 C ATOM 15 CD PRO D 2 -6.964 29.252 -24.579 1.00 54.30 C ATOM 16 N VAL D 3 -5.859 30.750 -20.250 1.00 43.65 N ATOM 17 CA VAL D 3 -4.791 30.890 -19.324 1.00 43.85 C ATOM 18 C VAL D 3 -5.280 30.424 -17.969 1.00 44.18 C ATOM 19 O VAL D 3 -6.469 30.511 -17.666 1.00 45.01 O ATOM 20 CB VAL D 3 -4.259 32.330 -19.245 1.00 46.43 C ATOM 21 CG1 VAL D 3 -3.760 32.809 -20.601 1.00 48.08 C ATOM 22 CG2 VAL D 3 -5.292 33.294 -18.688 1.00 49.72 C ATOM 23 H VAL D 3 -6.783 31.171 -20.026 1.00 0.00 H ATOM 24 N PRO D 4 -4.348 29.949 -17.117 1.00 44.45 N ATOM 25 CA PRO D 4 -4.722 29.355 -15.844 1.00 42.40 C ATOM 26 C PRO D 4 -5.091 30.422 -14.808 1.00 43.04 C ATOM 27 O PRO D 4 -4.586 31.560 -14.859 1.00 38.49 O ATOM 28 CB PRO D 4 -3.475 28.580 -15.395 1.00 44.46 C ATOM 29 CG PRO D 4 -2.356 28.931 -16.378 1.00 43.71 C ATOM 30 CD PRO D 4 -2.889 29.990 -17.318 1.00 42.87 C ATOM 31 N VAL D 5 -5.963 30.016 -13.877 1.00 43.20 N ATOM 32 CA VAL D 5 -6.313 30.785 -12.685 1.00 45.42 C ATOM 33 C VAL D 5 -5.397 30.340 -11.541 1.00 42.91 C ATOM 34 O VAL D 5 -5.372 29.182 -11.228 1.00 44.99 O ATOM 35 CB VAL D 5 -7.789 30.564 -12.293 1.00 46.55 C ATOM 36 CG1 VAL D 5 -8.187 31.362 -11.056 1.00 46.88 C ATOM 37 CG2 VAL D 5 -8.734 30.860 -13.445 1.00 47.66 C ATOM 38 H VAL D 5 -6.422 29.092 -14.011 1.00 0.00 H ATOM 39 N THR D 6 -4.698 31.274 -10.900 1.00 40.59 N ATOM 40 CA THR D 6 -3.833 30.970 -9.785 1.00 46.89 C ATOM 41 C THR D 6 -4.643 30.964 -8.489 1.00 50.85 C ATOM 42 O THR D 6 -4.458 30.107 -7.643 1.00 51.98 O ATOM 43 CB THR D 6 -2.670 31.967 -9.721 1.00 49.62 C ATOM 44 OG1 THR D 6 -3.157 33.311 -9.707 1.00 50.90 O ATOM 45 CG2 THR D 6 -1.758 31.813 -10.913 1.00 52.71 C ATOM 46 HG1 THR D 6 -3.679 33.480 -10.531 1.00 0.00 H ATOM 47 H THR D 6 -4.778 32.262 -11.215 1.00 0.00 H ATOM 48 N LYS D 7 -5.517 31.958 -8.340 1.00 53.08 N ATOM 49 CA LYS D 7 -6.291 32.125 -7.140 1.00 53.47 C ATOM 50 C LYS D 7 -7.702 32.596 -7.486 1.00 50.74 C ATOM 51 O LYS D 7 -7.903 33.392 -8.402 1.00 42.10 O ATOM 52 CB LYS D 7 -5.614 33.126 -6.201 1.00 59.65 C ATOM 53 CG LYS D 7 -4.661 32.507 -5.188 1.00 67.19 C ATOM 54 CD LYS D 7 -4.526 33.315 -3.907 1.00 77.59 C ATOM 55 CE LYS D 7 -3.681 32.654 -2.828 1.00 81.68 C ATOM 56 NZ LYS D 7 -2.563 31.834 -3.375 1.00 77.66 N ATOM 57 HZ1 LYS D 7 -2.950 31.079 -3.977 1.00 0.00 H ATOM 58 HZ2 LYS D 7 -1.934 32.440 -3.939 1.00 0.00 H ATOM 59 HZ3 LYS D 7 -2.027 31.412 -2.590 1.00 0.00 H ATOM 60 H LYS D 7 -5.644 32.636 -9.118 1.00 0.00 H ATOM 61 N LEU D 8 -8.657 32.093 -6.699 1.00 51.32 N ATOM 62 CA LEU D 8 -10.077 32.441 -6.758 1.00 48.29 C ATOM 63 C LEU D 8 -10.509 32.990 -5.390 1.00 44.84 C ATOM 64 O LEU D 8 -10.110 32.479 -4.353 1.00 48.97 O ATOM 65 CB LEU D 8 -10.873 31.185 -7.130 1.00 48.44 C ATOM 66 CG LEU D 8 -12.264 31.423 -7.722 1.00 48.96 C ATOM 67 CD1 LEU D 8 -12.177 32.027 -9.113 1.00 45.40 C ATOM 68 CD2 LEU D 8 -13.059 30.125 -7.778 1.00 49.37 C ATOM 69 H LEU D 8 -8.367 31.395 -5.984 1.00 0.00 H ATOM 70 N VAL D 9 -11.293 34.068 -5.405 1.00 39.97 N ATOM 71 CA VAL D 9 -11.869 34.630 -4.221 1.00 36.48 C ATOM 72 C VAL D 9 -13.286 35.058 -4.580 1.00 40.11 C ATOM 73 O VAL D 9 -13.568 35.280 -5.756 1.00 42.04 O ATOM 74 CB VAL D 9 -11.030 35.806 -3.696 1.00 39.24 C ATOM 75 CG1 VAL D 9 -9.671 35.331 -3.185 1.00 41.17 C ATOM 76 CG2 VAL D 9 -10.834 36.897 -4.732 1.00 38.52 C ATOM 77 H VAL D 9 -11.496 34.522 -6.319 1.00 0.00 H ATOM 78 N CYS D 10 -14.159 35.129 -3.569 1.00 39.49 N ATOM 79 CA CYS D 10 -15.508 35.649 -3.708 1.00 36.73 C ATOM 80 C CYS D 10 -15.793 36.663 -2.598 1.00 36.60 C ATOM 81 O CYS D 10 -15.208 36.619 -1.516 1.00 36.86 O ATOM 82 CB CYS D 10 -16.541 34.535 -3.691 1.00 40.23 C ATOM 83 SG CYS D 10 -16.439 33.478 -5.163 1.00 46.67 S ATOM 84 H CYS D 10 -13.855 34.794 -2.633 1.00 0.00 H ATOM 85 N ASP D 11 -16.693 37.600 -2.910 1.00 34.78 N ATOM 86 CA ASP D 11 -16.934 38.774 -2.118 1.00 34.23 C ATOM 87 C ASP D 11 -18.455 38.928 -1.980 1.00 32.49 C ATOM 88 O ASP D 11 -19.163 39.177 -2.968 1.00 29.04 O ATOM 89 CB ASP D 11 -16.200 39.952 -2.773 1.00 35.19 C ATOM 90 CG ASP D 11 -16.141 41.245 -1.969 1.00 37.50 C ATOM 91 OD1 ASP D 11 -17.096 41.520 -1.182 1.00 43.29 O ATOM 92 OD2 ASP D 11 -15.155 41.996 -2.156 1.00 41.24 O ATOM 93 H ASP D 11 -17.252 37.472 -3.778 1.00 0.00 H ATOM 94 N GLY D 12 -18.937 38.779 -0.747 1.00 30.28 N ATOM 95 CA GLY D 12 -20.367 38.777 -0.448 1.00 32.82 C ATOM 96 C GLY D 12 -20.926 40.186 -0.291 1.00 34.57 C ATOM 97 O GLY D 12 -22.120 40.360 -0.067 1.00 34.54 O ATOM 98 H GLY D 12 -18.265 38.659 0.038 1.00 0.00 H ATOM 99 N ASP D 13 -20.054 41.193 -0.426 1.00 36.92 N ATOM 100 CA ASP D 13 -20.461 42.585 -0.475 1.00 38.56 C ATOM 101 C ASP D 13 -20.541 43.073 -1.925 1.00 35.87 C ATOM 102 O ASP D 13 -21.438 43.820 -2.250 1.00 37.20 O ATOM 103 CB ASP D 13 -19.522 43.500 0.315 1.00 42.55 C ATOM 104 CG ASP D 13 -19.633 43.336 1.821 1.00 47.18 C ATOM 105 OD1 ASP D 13 -20.775 43.284 2.340 1.00 49.17 O ATOM 106 OD2 ASP D 13 -18.566 43.252 2.465 1.00 52.81 O ATOM 107 H ASP D 13 -19.041 40.968 -0.499 1.00 0.00 H ATOM 108 N THR D 14 -19.593 42.694 -2.784 1.00 36.32 N ATOM 109 CA THR D 14 -19.683 43.107 -4.209 1.00 36.53 C ATOM 110 C THR D 14 -20.484 42.101 -5.048 1.00 32.45 C ATOM 111 O THR D 14 -20.899 42.402 -6.133 1.00 31.33 O ATOM 112 CB THR D 14 -18.289 43.209 -4.813 1.00 36.72 C ATOM 113 OG1 THR D 14 -17.736 41.894 -4.719 1.00 32.87 O ATOM 114 CG2 THR D 14 -17.460 44.247 -4.094 1.00 36.06 C ATOM 115 HG1 THR D 14 -16.822 41.894 -5.099 1.00 0.00 H ATOM 116 H THR D 14 -18.795 42.112 -2.458 1.00 0.00 H ATOM 117 N TYR D 15 -20.653 40.889 -4.522 1.00 32.70 N ATOM 118 CA TYR D 15 -21.280 39.794 -5.242 1.00 33.47 C ATOM 119 C TYR D 15 -20.450 39.505 -6.479 1.00 31.87 C ATOM 120 O TYR D 15 -20.980 39.288 -7.547 1.00 34.36 O ATOM 121 CB TYR D 15 -22.755 40.093 -5.522 1.00 32.93 C ATOM 122 CG TYR D 15 -23.530 40.075 -4.235 1.00 34.33 C ATOM 123 CD1 TYR D 15 -23.618 41.195 -3.414 1.00 35.34 C ATOM 124 CD2 TYR D 15 -24.081 38.895 -3.777 1.00 36.56 C ATOM 125 CE1 TYR D 15 -24.296 41.147 -2.202 1.00 34.41 C ATOM 126 CE2 TYR D 15 -24.745 38.826 -2.563 1.00 34.35 C ATOM 127 CZ TYR D 15 -24.863 39.955 -1.782 1.00 33.44 C ATOM 128 OH TYR D 15 -25.503 39.825 -0.594 1.00 35.05 O ATOM 129 HH TYR D 15 -25.024 39.165 -0.033 1.00 0.00 H ATOM 130 H TYR D 15 -20.321 40.719 -3.551 1.00 0.00 H ATOM 131 N LYS D 16 -19.133 39.492 -6.287 1.00 34.81 N ATOM 132 CA LYS D 16 -18.238 39.215 -7.366 1.00 37.48 C ATOM 133 C LYS D 16 -17.274 38.083 -6.992 1.00 41.28 C ATOM 134 O LYS D 16 -16.734 38.006 -5.886 1.00 43.23 O ATOM 135 CB LYS D 16 -17.437 40.454 -7.756 1.00 36.63 C ATOM 136 CG LYS D 16 -18.250 41.596 -8.350 1.00 37.11 C ATOM 137 CD LYS D 16 -18.828 41.361 -9.724 1.00 37.14 C ATOM 138 CE LYS D 16 -19.496 42.602 -10.297 1.00 39.69 C ATOM 139 NZ LYS D 16 -20.074 42.373 -11.644 1.00 40.43 N ATOM 140 HZ1 LYS D 16 -19.319 42.086 -12.300 1.00 0.00 H ATOM 141 HZ2 LYS D 16 -20.791 41.622 -11.589 1.00 0.00 H ATOM 142 HZ3 LYS D 16 -20.515 43.251 -11.984 1.00 0.00 H ATOM 143 H LYS D 16 -18.750 39.686 -5.340 1.00 0.00 H ATOM 144 N CYS D 17 -17.073 37.201 -7.968 1.00 38.27 N ATOM 145 CA CYS D 17 -15.998 36.242 -7.929 1.00 39.87 C ATOM 146 C CYS D 17 -14.842 36.746 -8.799 1.00 36.65 C ATOM 147 O CYS D 17 -15.008 37.024 -9.977 1.00 34.50 O ATOM 148 CB CYS D 17 -16.474 34.878 -8.404 1.00 43.01 C ATOM 149 SG CYS D 17 -15.217 33.592 -8.210 1.00 52.83 S ATOM 150 H CYS D 17 -17.714 37.204 -8.787 1.00 0.00 H ATOM 151 N THR D 18 -13.667 36.878 -8.187 1.00 38.21 N ATOM 152 CA THR D 18 -12.470 37.319 -8.860 1.00 39.24 C ATOM 153 C THR D 18 -11.520 36.121 -9.017 1.00 39.95 C ATOM 154 O THR D 18 -11.250 35.389 -8.056 1.00 42.50 O ATOM 155 CB THR D 18 -11.831 38.479 -8.092 1.00 39.33 C ATOM 156 OG1 THR D 18 -12.710 39.606 -8.062 1.00 41.46 O ATOM 157 CG2 THR D 18 -10.520 38.905 -8.701 1.00 40.99 C ATOM 158 HG1 THR D 18 -13.556 39.351 -7.615 1.00 0.00 H ATOM 159 H THR D 18 -13.609 36.652 -7.174 1.00 0.00 H ATOM 160 N ALA D 19 -11.004 35.949 -10.237 1.00 38.34 N ATOM 161 CA ALA D 19 -10.025 34.932 -10.584 1.00 35.54 C ATOM 162 C ALA D 19 -8.723 35.595 -11.068 1.00 34.48 C ATOM 163 O ALA D 19 -8.688 36.255 -12.097 1.00 34.97 O ATOM 164 CB ALA D 19 -10.626 34.062 -11.637 1.00 37.72 C ATOM 165 H ALA D 19 -11.325 36.588 -10.992 1.00 0.00 H ATOM 166 N TYR D 20 -7.654 35.446 -10.284 1.00 34.79 N ATOM 167 CA TYR D 20 -6.337 35.955 -10.658 1.00 38.78 C ATOM 168 C TYR D 20 -5.728 35.018 -11.701 1.00 41.75 C ATOM 169 O TYR D 20 -5.869 33.777 -11.599 1.00 42.97 O ATOM 170 CB TYR D 20 -5.466 36.096 -9.419 1.00 38.41 C ATOM 171 CG TYR D 20 -6.032 37.120 -8.475 1.00 41.64 C ATOM 172 CD1 TYR D 20 -5.837 38.470 -8.700 1.00 42.78 C ATOM 173 CD2 TYR D 20 -6.839 36.748 -7.416 1.00 39.79 C ATOM 174 CE1 TYR D 20 -6.374 39.430 -7.854 1.00 43.27 C ATOM 175 CE2 TYR D 20 -7.375 37.691 -6.559 1.00 38.67 C ATOM 176 CZ TYR D 20 -7.150 39.035 -6.780 1.00 43.25 C ATOM 177 OH TYR D 20 -7.684 39.974 -5.942 1.00 46.45 O ATOM 178 HH TYR D 20 -7.421 40.877 -6.250 1.00 0.00 H ATOM 179 H TYR D 20 -7.762 34.951 -9.376 1.00 0.00 H ATOM 180 N LEU D 21 -5.152 35.613 -12.745 1.00 37.90 N ATOM 181 CA LEU D 21 -4.714 34.828 -13.876 1.00 39.25 C ATOM 182 C LEU D 21 -3.195 34.779 -13.876 1.00 37.69 C ATOM 183 O LEU D 21 -2.543 35.714 -13.477 1.00 32.93 O ATOM 184 CB LEU D 21 -5.241 35.446 -15.169 1.00 37.14 C ATOM 185 CG LEU D 21 -6.740 35.728 -15.172 1.00 40.49 C ATOM 186 CD1 LEU D 21 -7.196 36.198 -16.537 1.00 39.43 C ATOM 187 CD2 LEU D 21 -7.541 34.494 -14.765 1.00 43.11 C ATOM 188 H LEU D 21 -5.018 36.644 -12.746 1.00 0.00 H ATOM 189 N ASP D 22 -2.664 33.661 -14.362 1.00 41.34 N ATOM 190 CA ASP D 22 -1.262 33.521 -14.611 1.00 41.23 C ATOM 191 C ASP D 22 -0.972 33.907 -16.069 1.00 43.94 C ATOM 192 O ASP D 22 -1.064 33.086 -16.979 1.00 50.69 O ATOM 193 CB ASP D 22 -0.831 32.093 -14.315 1.00 46.51 C ATOM 194 CG ASP D 22 0.646 31.871 -14.538 1.00 47.97 C ATOM 195 OD1 ASP D 22 1.412 32.828 -14.284 1.00 47.90 O ATOM 196 OD2 ASP D 22 0.991 30.769 -15.007 1.00 46.95 O ATOM 197 H ASP D 22 -3.292 32.858 -14.569 1.00 0.00 H ATOM 198 N TYR D 23 -0.625 35.178 -16.289 1.00 43.02 N ATOM 199 CA TYR D 23 -0.487 35.704 -17.631 1.00 39.70 C ATOM 200 C TYR D 23 0.220 37.070 -17.609 1.00 37.35 C ATOM 201 O TYR D 23 0.030 37.914 -16.714 1.00 37.50 O ATOM 202 CB TYR D 23 -1.854 35.809 -18.314 1.00 37.40 C ATOM 203 CG TYR D 23 -1.785 36.195 -19.772 1.00 37.09 C ATOM 204 CD1 TYR D 23 -1.356 35.294 -20.730 1.00 37.74 C ATOM 205 CD2 TYR D 23 -2.123 37.463 -20.196 1.00 37.59 C ATOM 206 CE1 TYR D 23 -1.247 35.639 -22.066 1.00 36.14 C ATOM 207 CE2 TYR D 23 -2.025 37.833 -21.530 1.00 39.75 C ATOM 208 CZ TYR D 23 -1.597 36.913 -22.471 1.00 40.10 C ATOM 209 OH TYR D 23 -1.549 37.242 -23.796 1.00 37.80 O ATOM 210 HH TYR D 23 -1.221 36.466 -24.316 1.00 0.00 H ATOM 211 H TYR D 23 -0.450 35.804 -15.477 1.00 0.00 H ATOM 212 N GLY D 24 1.026 37.281 -18.647 1.00 34.04 N ATOM 213 CA GLY D 24 1.681 38.515 -18.869 1.00 33.91 C ATOM 214 C GLY D 24 2.327 38.998 -17.595 1.00 32.18 C ATOM 215 O GLY D 24 3.108 38.288 -16.934 1.00 35.43 O ATOM 216 H GLY D 24 1.181 36.506 -19.323 1.00 0.00 H ATOM 217 N ASP D 25 1.915 40.195 -17.208 1.00 34.30 N ATOM 218 CA ASP D 25 2.600 40.969 -16.207 1.00 34.24 C ATOM 219 C ASP D 25 2.016 40.731 -14.805 1.00 35.19 C ATOM 220 O ASP D 25 2.346 41.484 -13.874 1.00 35.22 O ATOM 221 CB ASP D 25 2.575 42.432 -16.635 1.00 35.43 C ATOM 222 CG ASP D 25 1.214 43.105 -16.554 1.00 35.47 C ATOM 223 OD1 ASP D 25 0.208 42.390 -16.275 1.00 33.05 O ATOM 224 OD2 ASP D 25 1.195 44.354 -16.724 1.00 31.71 O ATOM 225 H ASP D 25 1.060 40.593 -17.646 1.00 0.00 H ATOM 226 N GLY D 26 1.164 39.708 -14.646 1.00 32.38 N ATOM 227 CA GLY D 26 0.669 39.339 -13.327 1.00 36.41 C ATOM 228 C GLY D 26 -0.474 40.214 -12.828 1.00 36.52 C ATOM 229 O GLY D 26 -0.941 40.029 -11.711 1.00 38.11 O ATOM 230 H GLY D 26 0.851 39.169 -15.479 1.00 0.00 H ATOM 231 N LYS D 27 -0.965 41.127 -13.667 1.00 36.00 N ATOM 232 CA LYS D 27 -2.029 42.025 -13.274 1.00 37.54 C ATOM 233 C LYS D 27 -3.327 41.758 -14.043 1.00 35.14 C ATOM 234 O LYS D 27 -4.160 42.652 -14.160 1.00 38.05 O ATOM 235 CB LYS D 27 -1.548 43.450 -13.508 1.00 40.54 C ATOM 236 CG LYS D 27 -0.225 43.749 -12.831 1.00 44.41 C ATOM 237 CD LYS D 27 -0.154 45.137 -12.272 1.00 45.19 C ATOM 238 CE LYS D 27 0.076 46.176 -13.332 1.00 48.58 C ATOM 239 NZ LYS D 27 1.457 46.688 -13.229 1.00 56.59 N ATOM 240 HZ1 LYS D 27 1.599 47.113 -12.290 1.00 0.00 H ATOM 241 HZ2 LYS D 27 2.127 45.904 -13.361 1.00 0.00 H ATOM 242 HZ3 LYS D 27 1.614 47.407 -13.964 1.00 0.00 H ATOM 243 H LYS D 27 -0.573 41.195 -14.628 1.00 0.00 H ATOM 244 N TRP D 28 -3.475 40.542 -14.576 1.00 33.40 N ATOM 245 CA TRP D 28 -4.661 40.143 -15.307 1.00 33.94 C ATOM 246 C TRP D 28 -5.628 39.399 -14.379 1.00 36.90 C ATOM 247 O TRP D 28 -5.244 38.527 -13.547 1.00 39.34 O ATOM 248 CB TRP D 28 -4.276 39.276 -16.497 1.00 33.98 C ATOM 249 CG TRP D 28 -3.597 40.083 -17.547 1.00 35.66 C ATOM 250 CD1 TRP D 28 -2.260 40.305 -17.712 1.00 36.88 C ATOM 251 CD2 TRP D 28 -4.263 40.844 -18.553 1.00 34.51 C ATOM 252 NE1 TRP D 28 -2.045 41.125 -18.784 1.00 36.70 N ATOM 253 CE2 TRP D 28 -3.256 41.498 -19.299 1.00 38.68 C ATOM 254 CE3 TRP D 28 -5.606 41.029 -18.884 1.00 33.46 C ATOM 255 CZ2 TRP D 28 -3.560 42.330 -20.371 1.00 35.98 C ATOM 256 CZ3 TRP D 28 -5.908 41.834 -19.956 1.00 35.93 C ATOM 257 CH2 TRP D 28 -4.896 42.481 -20.678 1.00 39.05 C ATOM 258 HE1 TRP D 28 -1.115 41.417 -19.148 1.00 0.00 H ATOM 259 H TRP D 28 -2.706 39.852 -14.461 1.00 0.00 H ATOM 260 N VAL D 29 -6.897 39.736 -14.541 1.00 37.60 N ATOM 261 CA VAL D 29 -7.930 39.341 -13.607 1.00 41.00 C ATOM 262 C VAL D 29 -9.198 39.066 -14.411 1.00 36.24 C ATOM 263 O VAL D 29 -9.477 39.749 -15.389 1.00 35.82 O ATOM 264 CB VAL D 29 -8.171 40.426 -12.533 1.00 41.86 C ATOM 265 CG1 VAL D 29 -9.304 40.038 -11.616 1.00 44.05 C ATOM 266 CG2 VAL D 29 -6.922 40.744 -11.715 1.00 40.66 C ATOM 267 H VAL D 29 -7.162 40.306 -15.370 1.00 0.00 H ATOM 268 N ALA D 30 -9.930 38.038 -13.984 1.00 36.66 N ATOM 269 CA ALA D 30 -11.229 37.743 -14.515 1.00 37.16 C ATOM 270 C ALA D 30 -12.235 37.950 -13.384 1.00 38.84 C ATOM 271 O ALA D 30 -11.887 37.879 -12.195 1.00 39.27 O ATOM 272 CB ALA D 30 -11.256 36.345 -15.079 1.00 35.43 C ATOM 273 H ALA D 30 -9.544 37.426 -13.237 1.00 0.00 H ATOM 274 N GLN D 31 -13.466 38.283 -13.742 1.00 33.03 N ATOM 275 CA GLN D 31 -14.397 38.591 -12.693 1.00 35.19 C ATOM 276 C GLN D 31 -15.819 38.376 -13.214 1.00 34.83 C ATOM 277 O GLN D 31 -16.126 38.753 -14.347 1.00 36.05 O ATOM 278 CB GLN D 31 -14.190 40.029 -12.200 1.00 31.25 C ATOM 279 CG GLN D 31 -14.979 40.333 -10.933 1.00 32.03 C ATOM 280 CD GLN D 31 -14.724 41.711 -10.368 1.00 30.82 C ATOM 281 OE1 GLN D 31 -15.389 42.666 -10.736 1.00 33.84 O ATOM 282 NE2 GLN D 31 -13.819 41.812 -9.404 1.00 27.09 N ATOM 283 HE22 GLN D 31 -13.270 40.977 -9.116 1.00 0.00 H ATOM 284 HE21 GLN D 31 -13.658 42.727 -8.936 1.00 0.00 H ATOM 285 H GLN D 31 -13.747 38.320 -14.743 1.00 0.00 H ATOM 286 N TRP D 32 -16.672 37.782 -12.380 1.00 32.84 N ATOM 287 CA TRP D 32 -18.051 37.548 -12.797 1.00 37.20 C ATOM 288 C TRP D 32 -18.963 37.666 -11.589 1.00 35.88 C ATOM 289 O TRP D 32 -18.494 37.583 -10.448 1.00 34.04 O ATOM 290 CB TRP D 32 -18.237 36.185 -13.476 1.00 34.87 C ATOM 291 CG TRP D 32 -17.784 35.036 -12.634 1.00 37.06 C ATOM 292 CD1 TRP D 32 -18.525 34.345 -11.732 1.00 38.23 C ATOM 293 CD2 TRP D 32 -16.465 34.458 -12.584 1.00 36.71 C ATOM 294 NE1 TRP D 32 -17.774 33.356 -11.161 1.00 36.95 N ATOM 295 CE2 TRP D 32 -16.508 33.398 -11.666 1.00 35.58 C ATOM 296 CE3 TRP D 32 -15.266 34.711 -13.247 1.00 36.78 C ATOM 297 CZ2 TRP D 32 -15.402 32.595 -11.388 1.00 37.31 C ATOM 298 CZ3 TRP D 32 -14.176 33.914 -12.987 1.00 37.78 C ATOM 299 CH2 TRP D 32 -14.244 32.872 -12.066 1.00 36.62 C ATOM 300 HE1 TRP D 32 -18.115 32.677 -10.451 1.00 0.00 H ATOM 301 H TRP D 32 -16.356 37.486 -11.434 1.00 0.00 H ATOM 302 N ASP D 33 -20.250 37.830 -11.904 1.00 32.79 N ATOM 303 CA ASP D 33 -21.276 37.972 -10.942 1.00 34.59 C ATOM 304 C ASP D 33 -21.527 36.607 -10.330 1.00 38.07 C ATOM 305 O ASP D 33 -21.403 35.583 -11.006 1.00 38.79 O ATOM 306 CB ASP D 33 -22.595 38.449 -11.556 1.00 33.00 C ATOM 307 CG ASP D 33 -22.679 39.956 -11.744 1.00 37.70 C ATOM 308 OD1 ASP D 33 -22.218 40.710 -10.829 1.00 42.24 O ATOM 309 OD2 ASP D 33 -23.196 40.369 -12.800 1.00 35.61 O ATOM 310 H ASP D 33 -20.512 37.855 -12.910 1.00 0.00 H ATOM 311 N THR D 34 -21.964 36.633 -9.074 1.00 38.06 N ATOM 312 CA THR D 34 -22.279 35.439 -8.361 1.00 35.44 C ATOM 313 C THR D 34 -23.251 35.785 -7.249 1.00 35.46 C ATOM 314 O THR D 34 -23.180 36.878 -6.697 1.00 36.19 O ATOM 315 CB THR D 34 -21.013 34.820 -7.756 1.00 37.52 C ATOM 316 OG1 THR D 34 -21.454 33.693 -7.012 1.00 34.51 O ATOM 317 CG2 THR D 34 -20.213 35.746 -6.854 1.00 38.08 C ATOM 318 HG1 THR D 34 -22.082 33.990 -6.307 1.00 0.00 H ATOM 319 H THR D 34 -22.079 37.551 -8.598 1.00 0.00 H ATOM 320 N ALA D 35 -24.104 34.821 -6.896 1.00 36.02 N ATOM 321 CA ALA D 35 -24.875 34.927 -5.683 1.00 32.18 C ATOM 322 C ALA D 35 -23.946 34.571 -4.534 1.00 33.71 C ATOM 323 O ALA D 35 -23.057 33.722 -4.694 1.00 31.06 O ATOM 324 CB ALA D 35 -26.082 34.023 -5.707 1.00 30.42 C ATOM 325 H ALA D 35 -24.214 33.984 -7.503 1.00 0.00 H ATOM 326 N VAL D 36 -24.155 35.226 -3.391 1.00 35.34 N ATOM 327 CA VAL D 36 -23.516 34.795 -2.176 1.00 35.00 C ATOM 328 C VAL D 36 -24.580 34.702 -1.075 1.00 34.70 C ATOM 329 O VAL D 36 -25.373 35.621 -0.883 1.00 31.45 O ATOM 330 CB VAL D 36 -22.368 35.741 -1.802 1.00 33.80 C ATOM 331 CG1 VAL D 36 -21.769 35.384 -0.467 1.00 38.24 C ATOM 332 CG2 VAL D 36 -21.297 35.767 -2.867 1.00 35.93 C ATOM 333 H VAL D 36 -24.784 36.054 -3.378 1.00 0.00 H ATOM 334 N PHE D 37 -24.576 33.569 -0.358 1.00 36.05 N ATOM 335 CA PHE D 37 -25.553 33.322 0.679 1.00 37.52 C ATOM 336 C PHE D 37 -25.018 32.414 1.780 1.00 37.85 C ATOM 337 O PHE D 37 -23.968 31.778 1.664 1.00 38.17 O ATOM 338 CB PHE D 37 -26.826 32.750 0.074 1.00 39.83 C ATOM 339 CG PHE D 37 -26.612 31.617 -0.886 1.00 41.05 C ATOM 340 CD1 PHE D 37 -26.424 30.330 -0.418 1.00 38.06 C ATOM 341 CD2 PHE D 37 -26.681 31.830 -2.257 1.00 43.16 C ATOM 342 CE1 PHE D 37 -26.278 29.281 -1.308 1.00 38.43 C ATOM 343 CE2 PHE D 37 -26.530 30.777 -3.146 1.00 40.30 C ATOM 344 CZ PHE D 37 -26.313 29.509 -2.666 1.00 37.71 C ATOM 345 H PHE D 37 -23.851 32.849 -0.553 1.00 0.00 H ATOM 346 N HIS D 38 -25.772 32.429 2.873 1.00 38.48 N ATOM 347 CA HIS D 38 -25.487 31.714 4.109 1.00 41.74 C ATOM 348 C HIS D 38 -26.498 30.571 4.262 1.00 43.47 C ATOM 349 O HIS D 38 -27.678 30.859 4.260 1.00 38.52 O ATOM 350 CB HIS D 38 -25.597 32.696 5.285 1.00 39.56 C ATOM 351 CG HIS D 38 -25.445 32.041 6.613 1.00 42.65 C ATOM 352 ND1 HIS D 38 -26.520 31.789 7.446 1.00 42.49 N ATOM 353 CD2 HIS D 38 -24.350 31.558 7.242 1.00 43.92 C ATOM 354 CE1 HIS D 38 -26.080 31.222 8.553 1.00 39.23 C ATOM 355 NE2 HIS D 38 -24.757 31.057 8.445 1.00 40.67 N ATOM 356 H HIS D 38 -26.640 33.000 2.844 1.00 0.00 H ATOM 357 N THR D 39 -26.054 29.309 4.428 1.00 46.59 N ATOM 358 CA THR D 39 -26.980 28.132 4.310 1.00 50.64 C ATOM 359 C THR D 39 -27.494 27.647 5.668 1.00 51.09 C ATOM 360 O THR D 39 -26.834 27.861 6.660 1.00 60.01 O ATOM 361 CB THR D 39 -26.305 26.963 3.594 1.00 49.80 C ATOM 362 OG1 THR D 39 -25.068 26.674 4.249 1.00 47.76 O ATOM 363 CG2 THR D 39 -26.084 27.292 2.138 1.00 47.53 C ATOM 364 HG1 THR D 39 -24.483 27.472 4.214 1.00 0.00 H ATOM 365 H THR D 39 -25.049 29.147 4.642 1.00 0.00 H TER 366 THR D 39 ATOM 367 N ALA E 1 -25.786 15.918 -10.730 1.00 61.89 N ATOM 368 CA ALA E 1 -25.186 15.810 -9.365 1.00 65.44 C ATOM 369 C ALA E 1 -23.810 16.474 -9.334 1.00 63.15 C ATOM 370 O ALA E 1 -23.143 16.547 -10.363 1.00 60.53 O ATOM 371 CB ALA E 1 -25.109 14.361 -8.951 1.00 66.40 C ATOM 372 HN3 ALA E 1 -25.166 15.446 -11.418 1.00 0.00 H ATOM 373 HN2 ALA E 1 -25.888 16.921 -10.984 1.00 0.00 H ATOM 374 HN1 ALA E 1 -26.721 15.462 -10.734 1.00 0.00 H ATOM 375 N PRO E 2 -23.371 16.976 -8.149 1.00 63.51 N ATOM 376 CA PRO E 2 -22.123 17.735 -7.984 1.00 61.87 C ATOM 377 C PRO E 2 -20.825 16.986 -8.294 1.00 58.41 C ATOM 378 O PRO E 2 -20.648 15.918 -7.742 1.00 60.47 O ATOM 379 CB PRO E 2 -22.044 18.042 -6.473 1.00 55.59 C ATOM 380 CG PRO E 2 -22.977 17.038 -5.848 1.00 56.47 C ATOM 381 CD PRO E 2 -24.083 16.851 -6.868 1.00 58.86 C ATOM 382 N VAL E 3 -19.918 17.606 -9.072 1.00 57.68 N ATOM 383 CA VAL E 3 -18.608 17.010 -9.409 1.00 59.75 C ATOM 384 C VAL E 3 -17.482 18.029 -9.239 1.00 62.22 C ATOM 385 O VAL E 3 -17.695 19.227 -9.441 1.00 58.51 O ATOM 386 CB VAL E 3 -18.598 16.447 -10.841 1.00 58.74 C ATOM 387 CG1 VAL E 3 -19.714 15.441 -11.074 1.00 61.53 C ATOM 388 CG2 VAL E 3 -18.682 17.555 -11.869 1.00 63.25 C ATOM 389 H VAL E 3 -20.149 18.546 -9.453 1.00 0.00 H ATOM 390 N PRO E 4 -16.257 17.558 -8.885 1.00 58.32 N ATOM 391 CA PRO E 4 -15.086 18.411 -8.683 1.00 60.07 C ATOM 392 C PRO E 4 -14.637 19.220 -9.906 1.00 58.59 C ATOM 393 O PRO E 4 -14.810 18.770 -11.031 1.00 57.10 O ATOM 394 CB PRO E 4 -13.949 17.416 -8.398 1.00 59.05 C ATOM 395 CG PRO E 4 -14.651 16.224 -7.834 1.00 57.86 C ATOM 396 CD PRO E 4 -15.922 16.143 -8.652 1.00 59.77 C ATOM 397 N VAL E 5 -14.053 20.394 -9.652 1.00 55.35 N ATOM 398 CA VAL E 5 -13.354 21.120 -10.684 1.00 56.07 C ATOM 399 C VAL E 5 -11.860 20.778 -10.589 1.00 55.17 C ATOM 400 O VAL E 5 -11.207 21.009 -9.573 1.00 49.70 O ATOM 401 CB VAL E 5 -13.615 22.631 -10.601 1.00 52.32 C ATOM 402 CG1 VAL E 5 -12.806 23.384 -11.638 1.00 50.19 C ATOM 403 CG2 VAL E 5 -15.092 22.934 -10.777 1.00 53.17 C ATOM 404 H VAL E 5 -14.103 20.792 -8.692 1.00 0.00 H ATOM 405 N THR E 6 -11.357 20.190 -11.675 1.00 56.17 N ATOM 406 CA THR E 6 -9.982 19.768 -11.826 1.00 62.21 C ATOM 407 C THR E 6 -9.066 20.984 -11.958 1.00 63.92 C ATOM 408 O THR E 6 -8.059 21.116 -11.269 1.00 69.63 O ATOM 409 CB THR E 6 -9.853 18.904 -13.081 1.00 60.37 C ATOM 410 OG1 THR E 6 -10.448 17.666 -12.702 1.00 60.91 O ATOM 411 CG2 THR E 6 -8.429 18.720 -13.558 1.00 65.52 C ATOM 412 HG1 THR E 6 -10.409 17.035 -13.464 1.00 0.00 H ATOM 413 H THR E 6 -12.002 20.022 -12.473 1.00 0.00 H ATOM 414 N LYS E 7 -9.432 21.846 -12.898 1.00 66.69 N ATOM 415 CA LYS E 7 -8.615 22.948 -13.328 1.00 71.10 C ATOM 416 C LYS E 7 -9.566 24.044 -13.813 1.00 60.85 C ATOM 417 O LYS E 7 -10.659 23.755 -14.278 1.00 51.16 O ATOM 418 CB LYS E 7 -7.639 22.460 -14.412 1.00 82.62 C ATOM 419 CG LYS E 7 -6.756 23.520 -15.070 1.00 89.77 C ATOM 420 CD LYS E 7 -5.705 22.953 -16.029 1.00 96.24 C ATOM 421 CE LYS E 7 -4.311 22.856 -15.434 1.00101.81 C ATOM 422 NZ LYS E 7 -4.002 21.485 -14.963 1.00104.06 N ATOM 423 HZ1 LYS E 7 -4.688 21.208 -14.232 1.00 0.00 H ATOM 424 HZ2 LYS E 7 -4.061 20.823 -15.763 1.00 0.00 H ATOM 425 HZ3 LYS E 7 -3.041 21.465 -14.565 1.00 0.00 H ATOM 426 H LYS E 7 -10.361 21.717 -13.348 1.00 0.00 H ATOM 427 N LEU E 8 -9.121 25.295 -13.700 1.00 55.06 N ATOM 428 CA LEU E 8 -9.884 26.436 -14.113 1.00 50.51 C ATOM 429 C LEU E 8 -9.032 27.304 -15.044 1.00 46.92 C ATOM 430 O LEU E 8 -7.880 27.560 -14.749 1.00 48.27 O ATOM 431 CB LEU E 8 -10.273 27.185 -12.838 1.00 53.13 C ATOM 432 CG LEU E 8 -11.449 28.141 -12.936 1.00 52.33 C ATOM 433 CD1 LEU E 8 -12.710 27.420 -13.339 1.00 52.28 C ATOM 434 CD2 LEU E 8 -11.664 28.814 -11.598 1.00 57.41 C ATOM 435 H LEU E 8 -8.177 25.451 -13.293 1.00 0.00 H ATOM 436 N VAL E 9 -9.610 27.767 -16.158 1.00 46.46 N ATOM 437 CA VAL E 9 -8.912 28.693 -17.062 1.00 48.98 C ATOM 438 C VAL E 9 -9.895 29.781 -17.508 1.00 50.94 C ATOM 439 O VAL E 9 -11.118 29.562 -17.533 1.00 44.48 O ATOM 440 CB VAL E 9 -8.297 27.991 -18.299 1.00 51.88 C ATOM 441 CG1 VAL E 9 -7.353 26.844 -17.943 1.00 47.88 C ATOM 442 CG2 VAL E 9 -9.368 27.507 -19.268 1.00 50.37 C ATOM 443 H VAL E 9 -10.577 27.464 -16.391 1.00 0.00 H ATOM 444 N CYS E 10 -9.338 30.938 -17.883 1.00 46.85 N ATOM 445 HN3 CYS E 10 -9.707 31.708 -17.288 1.00 0.00 H ATOM 446 HN2 CYS E 10 -9.570 31.126 -18.879 1.00 0.00 H ATOM 447 HN1 CYS E 10 -8.306 30.877 -17.772 1.00 0.00 H TER 448 CYS E 10 ATOM 449 N ASP E 11 -10.171 33.133 -20.618 1.00 48.60 N ATOM 450 CA ASP E 11 -9.697 33.435 -21.942 1.00 49.25 C ATOM 451 C ASP E 11 -10.254 34.796 -22.327 1.00 47.68 C ATOM 452 O ASP E 11 -11.469 34.976 -22.379 1.00 48.41 O ATOM 453 CB ASP E 11 -10.104 32.312 -22.904 1.00 53.91 C ATOM 454 CG ASP E 11 -9.695 32.492 -24.362 1.00 51.79 C ATOM 455 OD1 ASP E 11 -9.555 33.638 -24.817 1.00 49.34 O ATOM 456 OD2 ASP E 11 -9.537 31.472 -25.033 1.00 52.58 O ATOM 457 H ASP E 11 -11.131 33.426 -20.344 1.00 0.00 H ATOM 458 N GLY E 12 -9.352 35.746 -22.576 1.00 44.64 N ATOM 459 CA GLY E 12 -9.746 37.129 -22.823 1.00 42.02 C ATOM 460 C GLY E 12 -10.176 37.380 -24.254 1.00 41.85 C ATOM 461 O GLY E 12 -10.592 38.508 -24.600 1.00 46.90 O ATOM 462 H GLY E 12 -8.343 35.495 -22.595 1.00 0.00 H ATOM 463 N ASP E 13 -10.018 36.376 -25.117 1.00 42.98 N ATOM 464 CA ASP E 13 -10.499 36.495 -26.490 1.00 47.08 C ATOM 465 C ASP E 13 -11.970 36.108 -26.500 1.00 48.90 C ATOM 466 O ASP E 13 -12.764 36.738 -27.188 1.00 52.25 O ATOM 467 CB ASP E 13 -9.717 35.633 -27.481 1.00 51.55 C ATOM 468 CG ASP E 13 -8.273 36.071 -27.641 1.00 53.35 C ATOM 469 OD1 ASP E 13 -8.027 37.289 -27.600 1.00 48.47 O ATOM 470 OD2 ASP E 13 -7.407 35.183 -27.761 1.00 59.95 O ATOM 471 H ASP E 13 -9.548 35.501 -24.809 1.00 0.00 H ATOM 472 N THR E 14 -12.316 35.097 -25.700 1.00 47.81 N ATOM 473 CA THR E 14 -13.644 34.588 -25.730 1.00 48.23 C ATOM 474 C THR E 14 -14.499 35.157 -24.591 1.00 48.49 C ATOM 475 O THR E 14 -15.707 35.070 -24.693 1.00 45.51 O ATOM 476 CB THR E 14 -13.644 33.062 -25.738 1.00 53.84 C ATOM 477 OG1 THR E 14 -15.019 32.709 -25.854 1.00 66.77 O ATOM 478 CG2 THR E 14 -13.037 32.450 -24.500 1.00 54.98 C ATOM 479 HG1 THR E 14 -15.519 33.076 -25.082 1.00 0.00 H ATOM 480 H THR E 14 -11.614 34.681 -25.055 1.00 0.00 H ATOM 481 N TYR E 15 -13.891 35.766 -23.564 1.00 44.41 N ATOM 482 CA TYR E 15 -14.572 36.231 -22.315 1.00 42.19 C ATOM 483 C TYR E 15 -15.345 35.088 -21.633 1.00 42.87 C ATOM 484 O TYR E 15 -16.469 35.258 -21.147 1.00 45.12 O ATOM 485 CB TYR E 15 -15.387 37.497 -22.592 1.00 43.77 C ATOM 486 CG TYR E 15 -14.509 38.652 -23.018 1.00 47.86 C ATOM 487 CD1 TYR E 15 -13.804 39.417 -22.094 1.00 44.94 C ATOM 488 CD2 TYR E 15 -14.302 38.923 -24.364 1.00 50.30 C ATOM 489 CE1 TYR E 15 -12.957 40.443 -22.498 1.00 49.81 C ATOM 490 CE2 TYR E 15 -13.455 39.938 -24.784 1.00 49.64 C ATOM 491 CZ TYR E 15 -12.780 40.706 -23.849 1.00 52.05 C ATOM 492 OH TYR E 15 -11.967 41.715 -24.277 1.00 52.51 O ATOM 493 HH TYR E 15 -11.561 42.165 -23.494 1.00 0.00 H ATOM 494 H TYR E 15 -12.867 35.928 -23.641 1.00 0.00 H ATOM 495 N LYS E 16 -14.676 33.937 -21.528 1.00 45.01 N ATOM 496 CA LYS E 16 -15.194 32.709 -20.920 1.00 44.69 C ATOM 497 C LYS E 16 -14.169 32.108 -19.972 1.00 44.45 C ATOM 498 O LYS E 16 -12.975 32.029 -20.278 1.00 49.55 O ATOM 499 CB LYS E 16 -15.461 31.591 -21.928 1.00 44.27 C ATOM 500 CG LYS E 16 -16.615 31.876 -22.881 1.00 50.84 C ATOM 501 CD LYS E 16 -17.999 31.582 -22.324 1.00 54.51 C ATOM 502 CE LYS E 16 -19.095 32.031 -23.275 1.00 55.09 C ATOM 503 NZ LYS E 16 -20.443 31.717 -22.753 1.00 52.53 N ATOM 504 HZ1 LYS E 16 -20.530 30.690 -22.617 1.00 0.00 H ATOM 505 HZ2 LYS E 16 -20.583 32.201 -21.843 1.00 0.00 H ATOM 506 HZ3 LYS E 16 -21.161 32.040 -23.433 1.00 0.00 H ATOM 507 H LYS E 16 -13.709 33.910 -21.909 1.00 0.00 H ATOM 508 N CYS E 17 -14.692 31.692 -18.820 1.00 44.59 N ATOM 509 CA CYS E 17 -14.018 30.854 -17.872 1.00 39.97 C ATOM 510 C CYS E 17 -14.486 29.419 -18.086 1.00 42.31 C ATOM 511 O CYS E 17 -15.678 29.195 -18.277 1.00 45.14 O ATOM 512 CB CYS E 17 -14.365 31.287 -16.460 1.00 39.78 C ATOM 513 SG CYS E 17 -13.509 30.320 -15.197 1.00 38.22 S ATOM 514 H CYS E 17 -15.660 31.997 -18.592 1.00 0.00 H ATOM 515 N THR E 18 -13.551 28.477 -18.049 1.00 44.63 N ATOM 516 CA THR E 18 -13.851 27.111 -18.356 1.00 43.91 C ATOM 517 C THR E 18 -13.350 26.263 -17.194 1.00 45.66 C ATOM 518 O THR E 18 -12.174 26.359 -16.815 1.00 47.35 O ATOM 519 CB THR E 18 -13.245 26.738 -19.714 1.00 44.63 C ATOM 520 OG1 THR E 18 -13.913 27.538 -20.690 1.00 43.22 O ATOM 521 CG2 THR E 18 -13.391 25.270 -20.053 1.00 44.55 C ATOM 522 HG1 THR E 18 -14.883 27.341 -20.669 1.00 0.00 H ATOM 523 H THR E 18 -12.578 28.737 -17.791 1.00 0.00 H ATOM 524 N ALA E 19 -14.252 25.455 -16.626 1.00 46.97 N ATOM 525 CA ALA E 19 -13.897 24.533 -15.558 1.00 48.96 C ATOM 526 C ALA E 19 -13.852 23.094 -16.086 1.00 49.99 C ATOM 527 O ALA E 19 -14.843 22.597 -16.598 1.00 47.54 O ATOM 528 CB ALA E 19 -14.899 24.659 -14.451 1.00 51.08 C ATOM 529 H ALA E 19 -15.237 25.487 -16.958 1.00 0.00 H ATOM 530 N TYR E 20 -12.704 22.432 -15.919 1.00 52.95 N ATOM 531 CA TYR E 20 -12.530 21.027 -16.281 1.00 55.71 C ATOM 532 C TYR E 20 -13.033 20.161 -15.124 1.00 57.74 C ATOM 533 O TYR E 20 -12.602 20.319 -13.986 1.00 59.51 O ATOM 534 CB TYR E 20 -11.069 20.772 -16.664 1.00 59.32 C ATOM 535 CG TYR E 20 -10.678 21.472 -17.944 1.00 63.56 C ATOM 536 CD1 TYR E 20 -10.952 20.899 -19.182 1.00 65.43 C ATOM 537 CD2 TYR E 20 -10.088 22.730 -17.936 1.00 65.27 C ATOM 538 CE1 TYR E 20 -10.627 21.538 -20.370 1.00 65.01 C ATOM 539 CE2 TYR E 20 -9.758 23.384 -19.119 1.00 64.28 C ATOM 540 CZ TYR E 20 -10.031 22.787 -20.341 1.00 64.43 C ATOM 541 OH TYR E 20 -9.728 23.412 -21.515 1.00 67.05 O ATOM 542 HH TYR E 20 -10.216 24.272 -21.565 1.00 0.00 H ATOM 543 H TYR E 20 -11.894 22.942 -15.511 1.00 0.00 H ATOM 544 N LEU E 21 -13.959 19.254 -15.444 1.00 59.92 N ATOM 545 CA LEU E 21 -14.692 18.450 -14.457 1.00 56.64 C ATOM 546 C LEU E 21 -14.097 17.042 -14.317 1.00 58.69 C ATOM 547 O LEU E 21 -13.656 16.430 -15.294 1.00 68.81 O ATOM 548 CB LEU E 21 -16.144 18.324 -14.929 1.00 55.21 C ATOM 549 CG LEU E 21 -17.117 19.450 -14.572 1.00 53.89 C ATOM 550 CD1 LEU E 21 -16.420 20.743 -14.147 1.00 56.40 C ATOM 551 CD2 LEU E 21 -18.069 19.696 -15.720 1.00 51.40 C ATOM 552 H LEU E 21 -14.174 19.108 -16.451 1.00 0.00 H ATOM 553 N ASP E 22 -14.183 16.500 -13.099 1.00 59.12 N ATOM 554 CA ASP E 22 -13.901 15.098 -12.840 1.00 64.41 C ATOM 555 C ASP E 22 -15.195 14.272 -12.936 1.00 63.30 C ATOM 556 O ASP E 22 -15.821 13.997 -11.916 1.00 66.61 O ATOM 557 CB ASP E 22 -13.237 14.929 -11.474 1.00 69.32 C ATOM 558 CG ASP E 22 -12.698 13.533 -11.243 1.00 68.45 C ATOM 559 OD1 ASP E 22 -12.807 12.700 -12.163 1.00 75.38 O ATOM 560 OD2 ASP E 22 -12.182 13.296 -10.149 1.00 65.78 O ATOM 561 H ASP E 22 -14.464 17.107 -12.302 1.00 0.00 H ATOM 562 N TYR E 23 -15.566 13.864 -14.161 1.00 58.85 N ATOM 563 CA TYR E 23 -16.747 13.009 -14.419 1.00 64.22 C ATOM 564 C TYR E 23 -16.663 12.355 -15.810 1.00 68.38 C ATOM 565 O TYR E 23 -16.169 12.954 -16.789 1.00 64.25 O ATOM 566 CB TYR E 23 -18.034 13.829 -14.273 1.00 67.42 C ATOM 567 CG TYR E 23 -19.321 13.246 -14.819 1.00 61.93 C ATOM 568 CD1 TYR E 23 -19.711 13.486 -16.129 1.00 60.73 C ATOM 569 CD2 TYR E 23 -20.197 12.531 -14.009 1.00 60.41 C ATOM 570 CE1 TYR E 23 -20.909 12.996 -16.633 1.00 66.49 C ATOM 571 CE2 TYR E 23 -21.400 12.035 -14.498 1.00 61.42 C ATOM 572 CZ TYR E 23 -21.767 12.272 -15.815 1.00 67.86 C ATOM 573 OH TYR E 23 -22.960 11.808 -16.315 1.00 65.80 O ATOM 574 HH TYR E 23 -23.708 12.196 -15.795 1.00 0.00 H ATOM 575 H TYR E 23 -14.991 14.166 -14.974 1.00 0.00 H ATOM 576 N GLY E 24 -17.183 11.121 -15.880 1.00 68.36 N ATOM 577 CA GLY E 24 -17.233 10.311 -17.100 1.00 69.96 C ATOM 578 C GLY E 24 -15.858 10.099 -17.721 1.00 57.53 C ATOM 579 O GLY E 24 -14.898 9.707 -17.052 1.00 51.36 O ATOM 580 H GLY E 24 -17.578 10.711 -15.009 1.00 0.00 H ATOM 581 N ASP E 25 -15.783 10.393 -19.017 1.00 60.20 N ATOM 582 CA ASP E 25 -14.545 10.337 -19.811 1.00 73.80 C ATOM 583 C ASP E 25 -13.575 11.496 -19.511 1.00 77.87 C ATOM 584 O ASP E 25 -12.507 11.533 -20.116 1.00 81.62 O ATOM 585 CB ASP E 25 -14.866 10.364 -21.309 1.00 75.40 C ATOM 586 CG ASP E 25 -15.806 11.488 -21.715 1.00 81.79 C ATOM 587 OD1 ASP E 25 -15.691 12.598 -21.136 1.00 88.61 O ATOM 588 OD2 ASP E 25 -16.662 11.239 -22.591 1.00 82.47 O ATOM 589 H ASP E 25 -16.657 10.681 -19.501 1.00 0.00 H ATOM 590 N GLY E 26 -13.946 12.456 -18.650 1.00 77.54 N ATOM 591 CA GLY E 26 -13.063 13.602 -18.299 1.00 80.01 C ATOM 592 C GLY E 26 -12.925 14.629 -19.423 1.00 74.86 C ATOM 593 O GLY E 26 -11.977 15.410 -19.445 1.00 63.18 O ATOM 594 H GLY E 26 -14.887 12.397 -18.211 1.00 0.00 H ATOM 595 N LYS E 27 -13.882 14.626 -20.357 1.00 73.76 N ATOM 596 CA LYS E 27 -13.954 15.596 -21.426 1.00 73.00 C ATOM 597 C LYS E 27 -15.083 16.578 -21.122 1.00 68.49 C ATOM 598 O LYS E 27 -15.622 17.211 -22.044 1.00 64.00 O ATOM 599 CB LYS E 27 -14.285 14.939 -22.772 1.00 82.96 C ATOM 600 CG LYS E 27 -13.498 13.690 -23.155 1.00 84.65 C ATOM 601 CD LYS E 27 -12.165 13.970 -23.801 1.00 89.49 C ATOM 602 CE LYS E 27 -11.060 14.149 -22.783 1.00 94.97 C ATOM 603 NZ LYS E 27 -9.809 14.611 -23.425 1.00 95.55 N ATOM 604 HZ1 LYS E 27 -9.502 13.909 -24.128 1.00 0.00 H ATOM 605 HZ2 LYS E 27 -9.978 15.523 -23.895 1.00 0.00 H ATOM 606 HZ3 LYS E 27 -9.071 14.724 -22.701 1.00 0.00 H ATOM 607 H LYS E 27 -14.613 13.887 -20.312 1.00 0.00 H ATOM 608 N TRP E 28 -15.489 16.650 -19.852 1.00 63.52 N ATOM 609 CA TRP E 28 -16.627 17.477 -19.500 1.00 62.60 C ATOM 610 C TRP E 28 -16.138 18.818 -18.988 1.00 52.69 C ATOM 611 O TRP E 28 -15.179 18.888 -18.244 1.00 52.56 O ATOM 612 CB TRP E 28 -17.515 16.806 -18.465 1.00 64.65 C ATOM 613 CG TRP E 28 -18.236 15.639 -19.046 1.00 68.65 C ATOM 614 CD1 TRP E 28 -17.790 14.352 -19.107 1.00 66.25 C ATOM 615 CD2 TRP E 28 -19.517 15.665 -19.697 1.00 70.80 C ATOM 616 NE1 TRP E 28 -18.722 13.566 -19.728 1.00 69.77 N ATOM 617 CE2 TRP E 28 -19.788 14.341 -20.106 1.00 68.80 C ATOM 618 CE3 TRP E 28 -20.461 16.665 -19.959 1.00 69.75 C ATOM 619 CZ2 TRP E 28 -20.969 13.994 -20.758 1.00 69.65 C ATOM 620 CZ3 TRP E 28 -21.627 16.321 -20.608 1.00 77.71 C ATOM 621 CH2 TRP E 28 -21.873 15.003 -21.007 1.00 75.90 C ATOM 622 HE1 TRP E 28 -18.635 12.542 -19.888 1.00 0.00 H ATOM 623 H TRP E 28 -14.989 16.113 -19.115 1.00 0.00 H ATOM 624 N VAL E 29 -16.823 19.870 -19.413 1.00 49.42 N ATOM 625 CA VAL E 29 -16.503 21.160 -18.912 1.00 49.66 C ATOM 626 C VAL E 29 -17.782 21.898 -18.525 1.00 46.64 C ATOM 627 O VAL E 29 -18.898 21.490 -18.835 1.00 48.32 O ATOM 628 CB VAL E 29 -15.672 21.970 -19.919 1.00 49.87 C ATOM 629 CG1 VAL E 29 -14.405 21.221 -20.311 1.00 48.58 C ATOM 630 CG2 VAL E 29 -16.495 22.380 -21.136 1.00 48.80 C ATOM 631 H VAL E 29 -17.588 19.752 -20.107 1.00 0.00 H ATOM 632 N ALA E 30 -17.557 23.000 -17.816 1.00 47.95 N ATOM 633 CA ALA E 30 -18.556 23.971 -17.453 1.00 47.92 C ATOM 634 C ALA E 30 -18.021 25.333 -17.870 1.00 42.89 C ATOM 635 O ALA E 30 -16.862 25.582 -17.663 1.00 48.00 O ATOM 636 CB ALA E 30 -18.794 23.917 -15.964 1.00 47.24 C ATOM 637 H ALA E 30 -16.582 23.174 -17.498 1.00 0.00 H ATOM 638 N GLN E 31 -18.843 26.200 -18.458 1.00 46.76 N ATOM 639 CA GLN E 31 -18.328 27.523 -18.689 1.00 49.86 C ATOM 640 C GLN E 31 -19.399 28.610 -18.604 1.00 45.92 C ATOM 641 O GLN E 31 -20.585 28.395 -18.680 1.00 45.74 O ATOM 642 CB GLN E 31 -17.497 27.617 -19.977 1.00 55.63 C ATOM 643 CG GLN E 31 -18.126 27.108 -21.256 1.00 54.14 C ATOM 644 CD GLN E 31 -17.395 27.635 -22.476 1.00 55.16 C ATOM 645 OE1 GLN E 31 -16.161 27.607 -22.573 1.00 48.35 O ATOM 646 NE2 GLN E 31 -18.163 28.132 -23.433 1.00 53.01 N ATOM 647 HE22 GLN E 31 -19.197 28.140 -23.319 1.00 0.00 H ATOM 648 HE21 GLN E 31 -17.733 28.515 -24.299 1.00 0.00 H ATOM 649 H GLN E 31 -19.809 25.934 -18.736 1.00 0.00 H ATOM 650 N TRP E 32 -18.885 29.819 -18.395 1.00 44.93 N ATOM 651 CA TRP E 32 -19.666 30.970 -18.094 1.00 42.48 C ATOM 652 C TRP E 32 -18.910 32.202 -18.577 1.00 42.33 C ATOM 653 O TRP E 32 -17.693 32.171 -18.742 1.00 39.15 O ATOM 654 CB TRP E 32 -19.954 31.049 -16.588 1.00 41.37 C ATOM 655 CG TRP E 32 -18.747 31.070 -15.691 1.00 40.72 C ATOM 656 CD1 TRP E 32 -18.036 32.165 -15.282 1.00 43.76 C ATOM 657 CD2 TRP E 32 -18.132 29.944 -15.034 1.00 37.40 C ATOM 658 NE1 TRP E 32 -17.011 31.793 -14.450 1.00 42.40 N ATOM 659 CE2 TRP E 32 -17.047 30.441 -14.275 1.00 36.01 C ATOM 660 CE3 TRP E 32 -18.389 28.568 -15.027 1.00 35.41 C ATOM 661 CZ2 TRP E 32 -16.234 29.622 -13.501 1.00 38.07 C ATOM 662 CZ3 TRP E 32 -17.570 27.751 -14.284 1.00 36.75 C ATOM 663 CH2 TRP E 32 -16.510 28.271 -13.531 1.00 40.54 C ATOM 664 HE1 TRP E 32 -16.317 32.439 -14.021 1.00 0.00 H ATOM 665 H TRP E 32 -17.853 29.929 -18.455 1.00 0.00 H ATOM 666 N ASP E 33 -19.663 33.280 -18.764 1.00 43.09 N ATOM 667 CA ASP E 33 -19.137 34.552 -19.172 1.00 44.73 C ATOM 668 C ASP E 33 -18.328 35.178 -18.034 1.00 43.23 C ATOM 669 O ASP E 33 -18.582 34.949 -16.858 1.00 43.74 O ATOM 670 CB ASP E 33 -20.259 35.518 -19.530 1.00 48.34 C ATOM 671 CG ASP E 33 -21.071 35.098 -20.739 1.00 55.40 C ATOM 672 OD1 ASP E 33 -20.570 34.266 -21.544 1.00 51.44 O ATOM 673 OD2 ASP E 33 -22.197 35.623 -20.863 1.00 65.27 O ATOM 674 H ASP E 33 -20.688 33.198 -18.607 1.00 0.00 H ATOM 675 N THR E 34 -17.372 36.019 -18.404 1.00 40.18 N ATOM 676 CA THR E 34 -16.624 36.713 -17.425 1.00 39.86 C ATOM 677 C THR E 34 -16.048 37.953 -18.077 1.00 38.85 C ATOM 678 O THR E 34 -15.798 37.936 -19.265 1.00 40.50 O ATOM 679 CB THR E 34 -15.534 35.825 -16.819 1.00 40.68 C ATOM 680 OG1 THR E 34 -14.796 36.618 -15.896 1.00 40.40 O ATOM 681 CG2 THR E 34 -14.602 35.249 -17.860 1.00 45.47 C ATOM 682 HG1 THR E 34 -14.391 37.386 -16.372 1.00 0.00 H ATOM 683 H THR E 34 -17.172 36.168 -19.414 1.00 0.00 H ATOM 684 N ALA E 35 -15.905 39.011 -17.272 1.00 34.94 N ATOM 685 CA ALA E 35 -15.031 40.092 -17.563 1.00 33.05 C ATOM 686 C ALA E 35 -13.576 39.606 -17.449 1.00 34.70 C ATOM 687 O ALA E 35 -13.257 38.669 -16.684 1.00 29.94 O ATOM 688 CB ALA E 35 -15.313 41.229 -16.618 1.00 33.02 C ATOM 689 H ALA E 35 -16.459 39.044 -16.393 1.00 0.00 H ATOM 690 N VAL E 36 -12.717 40.224 -18.266 1.00 36.10 N ATOM 691 CA VAL E 36 -11.293 40.032 -18.256 1.00 36.83 C ATOM 692 C VAL E 36 -10.657 41.407 -18.414 1.00 38.15 C ATOM 693 O VAL E 36 -10.867 42.048 -19.427 1.00 39.71 O ATOM 694 CB VAL E 36 -10.828 39.096 -19.387 1.00 38.57 C ATOM 695 CG1 VAL E 36 -9.318 38.901 -19.365 1.00 38.20 C ATOM 696 CG2 VAL E 36 -11.515 37.740 -19.323 1.00 40.34 C ATOM 697 H VAL E 36 -13.108 40.893 -18.960 1.00 0.00 H ATOM 698 N PHE E 37 -9.912 41.850 -17.400 1.00 38.82 N ATOM 699 CA PHE E 37 -9.290 43.167 -17.437 1.00 36.33 C ATOM 700 C PHE E 37 -7.886 43.123 -16.838 1.00 35.38 C ATOM 701 O PHE E 37 -7.513 42.165 -16.184 1.00 36.09 O ATOM 702 CB PHE E 37 -10.103 44.196 -16.665 1.00 33.62 C ATOM 703 CG PHE E 37 -10.425 43.817 -15.248 1.00 33.87 C ATOM 704 CD1 PHE E 37 -11.491 42.982 -14.967 1.00 37.62 C ATOM 705 CD2 PHE E 37 -9.673 44.307 -14.198 1.00 36.15 C ATOM 706 CE1 PHE E 37 -11.812 42.663 -13.657 1.00 39.20 C ATOM 707 CE2 PHE E 37 -9.975 43.960 -12.890 1.00 38.28 C ATOM 708 CZ PHE E 37 -11.041 43.135 -12.620 1.00 38.86 C ATOM 709 H PHE E 37 -9.772 41.243 -16.567 1.00 0.00 H ATOM 710 N HIS E 38 -7.159 44.212 -17.079 1.00 36.07 N ATOM 711 CA HIS E 38 -5.811 44.448 -16.642 1.00 41.73 C ATOM 712 C HIS E 38 -5.819 45.573 -15.600 1.00 43.56 C ATOM 713 O HIS E 38 -6.191 46.728 -15.931 1.00 42.32 O ATOM 714 CB HIS E 38 -4.945 44.846 -17.841 1.00 43.18 C ATOM 715 CG HIS E 38 -3.524 45.158 -17.499 1.00 46.59 C ATOM 716 ND1 HIS E 38 -3.075 46.456 -17.353 1.00 42.75 N ATOM 717 CD2 HIS E 38 -2.462 44.351 -17.252 1.00 44.91 C ATOM 718 CE1 HIS E 38 -1.791 46.441 -17.033 1.00 46.30 C ATOM 719 NE2 HIS E 38 -1.392 45.159 -16.976 1.00 44.61 N ATOM 720 H HIS E 38 -7.610 44.964 -17.637 1.00 0.00 H ATOM 721 N THR E 39 -5.398 45.254 -14.372 1.00 39.93 N ATOM 722 CA THR E 39 -5.314 46.271 -13.327 1.00 47.16 C ATOM 723 C THR E 39 -4.067 47.121 -13.577 1.00 50.37 C ATOM 724 O THR E 39 -3.040 46.683 -14.107 1.00 49.74 O ATOM 725 CB THR E 39 -5.352 45.697 -11.905 1.00 51.86 C ATOM 726 OG1 THR E 39 -4.149 45.000 -11.580 1.00 55.96 O ATOM 727 CG2 THR E 39 -6.508 44.745 -11.697 1.00 58.12 C ATOM 728 HG1 THR E 39 -4.022 44.251 -12.214 1.00 0.00 H ATOM 729 H THR E 39 -5.128 44.273 -14.159 1.00 0.00 H ATOM 730 N THR E 40 -4.172 48.379 -13.193 1.00 61.91 N ATOM 731 CA THR E 40 -3.183 49.330 -13.584 1.00 73.36 C ATOM 732 C THR E 40 -2.067 49.375 -12.529 1.00 75.52 C ATOM 733 O THR E 40 -0.948 49.663 -12.933 1.00 77.70 O ATOM 734 CB THR E 40 -3.879 50.657 -13.885 1.00 78.66 C ATOM 735 OG1 THR E 40 -2.935 51.364 -14.686 1.00 91.86 O ATOM 736 CG2 THR E 40 -4.290 51.421 -12.643 1.00 76.61 C ATOM 737 OXT THR E 40 -2.205 49.112 -11.315 1.00 68.99 O ATOM 738 HG1 THR E 40 -2.097 51.488 -14.174 1.00 0.00 H ATOM 739 H THR E 40 -4.976 48.677 -12.605 1.00 0.00 H TER 740 THR E 40 ATOM 741 N ALA F 1 -15.635 41.957 1.237 1.00 47.49 N ATOM 742 CA ALA F 1 -14.205 41.673 0.987 1.00 47.02 C ATOM 743 C ALA F 1 -14.092 40.302 0.336 1.00 45.13 C ATOM 744 O ALA F 1 -14.902 39.422 0.607 1.00 44.36 O ATOM 745 CB ALA F 1 -13.411 41.747 2.280 1.00 47.25 C ATOM 746 HN3 ALA F 1 -16.026 41.230 1.869 1.00 0.00 H ATOM 747 HN2 ALA F 1 -16.152 41.948 0.335 1.00 0.00 H ATOM 748 HN1 ALA F 1 -15.729 42.892 1.682 1.00 0.00 H ATOM 749 N PRO F 2 -13.091 40.080 -0.541 1.00 47.02 N ATOM 750 CA PRO F 2 -12.856 38.768 -1.118 1.00 43.65 C ATOM 751 C PRO F 2 -12.338 37.830 -0.028 1.00 45.89 C ATOM 752 O PRO F 2 -11.501 38.219 0.787 1.00 45.12 O ATOM 753 CB PRO F 2 -11.723 38.956 -2.132 1.00 46.32 C ATOM 754 CG PRO F 2 -11.593 40.453 -2.309 1.00 48.24 C ATOM 755 CD PRO F 2 -12.094 41.057 -1.009 1.00 53.42 C ATOM 756 N VAL F 3 -12.836 36.603 -0.055 1.00 40.34 N ATOM 757 CA VAL F 3 -12.359 35.580 0.792 1.00 41.90 C ATOM 758 C VAL F 3 -12.065 34.365 -0.072 1.00 44.24 C ATOM 759 O VAL F 3 -12.646 34.213 -1.153 1.00 40.11 O ATOM 760 CB VAL F 3 -13.358 35.225 1.908 1.00 38.17 C ATOM 761 CG1 VAL F 3 -13.669 36.429 2.781 1.00 38.67 C ATOM 762 CG2 VAL F 3 -14.626 34.625 1.344 1.00 40.21 C ATOM 763 H VAL F 3 -13.604 36.386 -0.722 1.00 0.00 H ATOM 764 N PRO F 4 -11.157 33.490 0.414 1.00 43.77 N ATOM 765 CA PRO F 4 -10.738 32.297 -0.313 1.00 44.46 C ATOM 766 C PRO F 4 -11.882 31.325 -0.558 1.00 40.91 C ATOM 767 O PRO F 4 -12.822 31.298 0.220 1.00 44.24 O ATOM 768 CB PRO F 4 -9.726 31.612 0.620 1.00 45.23 C ATOM 769 CG PRO F 4 -9.227 32.745 1.492 1.00 45.40 C ATOM 770 CD PRO F 4 -10.454 33.613 1.705 1.00 46.24 C ATOM 771 N VAL F 5 -11.752 30.579 -1.657 1.00 43.18 N ATOM 772 CA VAL F 5 -12.598 29.447 -1.993 1.00 45.23 C ATOM 773 C VAL F 5 -11.941 28.152 -1.500 1.00 48.50 C ATOM 774 O VAL F 5 -10.787 27.842 -1.811 1.00 52.43 O ATOM 775 CB VAL F 5 -12.879 29.385 -3.505 1.00 47.30 C ATOM 776 CG1 VAL F 5 -13.781 28.201 -3.860 1.00 46.08 C ATOM 777 CG2 VAL F 5 -13.464 30.700 -4.013 1.00 47.04 C ATOM 778 H VAL F 5 -10.990 30.826 -2.321 1.00 0.00 H ATOM 779 N THR F 6 -12.733 27.386 -0.756 1.00 51.72 N ATOM 780 CA THR F 6 -12.326 26.166 -0.126 1.00 56.32 C ATOM 781 C THR F 6 -12.417 25.039 -1.146 1.00 61.79 C ATOM 782 O THR F 6 -11.496 24.282 -1.327 1.00 63.92 O ATOM 783 CB THR F 6 -13.243 25.870 1.064 1.00 59.22 C ATOM 784 OG1 THR F 6 -12.790 26.750 2.093 1.00 63.38 O ATOM 785 CG2 THR F 6 -13.228 24.431 1.528 1.00 65.87 C ATOM 786 HG1 THR F 6 -13.340 26.617 2.905 1.00 0.00 H ATOM 787 H THR F 6 -13.717 27.694 -0.622 1.00 0.00 H ATOM 788 N LYS F 7 -13.579 24.939 -1.780 1.00 63.77 N ATOM 789 CA LYS F 7 -13.833 23.894 -2.722 1.00 64.33 C ATOM 790 C LYS F 7 -14.777 24.413 -3.807 1.00 57.62 C ATOM 791 O LYS F 7 -15.627 25.250 -3.546 1.00 52.92 O ATOM 792 CB LYS F 7 -14.450 22.692 -2.009 1.00 71.07 C ATOM 793 CG LYS F 7 -14.359 21.373 -2.768 1.00 80.58 C ATOM 794 CD LYS F 7 -15.561 20.458 -2.546 1.00 92.11 C ATOM 795 CE LYS F 7 -15.785 20.065 -1.097 1.00 92.90 C ATOM 796 NZ LYS F 7 -16.851 19.044 -0.960 1.00 94.89 N ATOM 797 HZ1 LYS F 7 -17.743 19.423 -1.337 1.00 0.00 H ATOM 798 HZ2 LYS F 7 -16.583 18.191 -1.492 1.00 0.00 H ATOM 799 HZ3 LYS F 7 -16.972 18.804 0.045 1.00 0.00 H ATOM 800 H LYS F 7 -14.324 25.639 -1.586 1.00 0.00 H ATOM 801 N LEU F 8 -14.615 23.864 -5.014 1.00 53.92 N ATOM 802 CA LEU F 8 -15.378 24.227 -6.178 1.00 50.12 C ATOM 803 C LEU F 8 -15.921 22.966 -6.858 1.00 50.37 C ATOM 804 O LEU F 8 -15.176 22.028 -7.123 1.00 53.68 O ATOM 805 CB LEU F 8 -14.457 25.010 -7.113 1.00 47.01 C ATOM 806 CG LEU F 8 -15.146 25.706 -8.284 1.00 48.86 C ATOM 807 CD1 LEU F 8 -16.083 26.803 -7.810 1.00 44.39 C ATOM 808 CD2 LEU F 8 -14.105 26.274 -9.242 1.00 48.36 C ATOM 809 H LEU F 8 -13.890 23.126 -5.119 1.00 0.00 H ATOM 810 N VAL F 9 -17.226 22.972 -7.147 1.00 44.52 N ATOM 811 CA VAL F 9 -17.889 21.862 -7.795 1.00 44.72 C ATOM 812 C VAL F 9 -18.927 22.426 -8.769 1.00 47.19 C ATOM 813 O VAL F 9 -19.406 23.534 -8.547 1.00 48.47 O ATOM 814 CB VAL F 9 -18.561 20.935 -6.756 1.00 48.54 C ATOM 815 CG1 VAL F 9 -17.611 20.501 -5.648 1.00 43.34 C ATOM 816 CG2 VAL F 9 -19.814 21.557 -6.158 1.00 47.43 C ATOM 817 H VAL F 9 -17.788 23.810 -6.895 1.00 0.00 H ATOM 818 N CYS F 10 -19.291 21.661 -9.815 1.00 48.70 N ATOM 819 CA CYS F 10 -20.388 22.036 -10.728 1.00 48.90 C ATOM 820 C CYS F 10 -21.367 20.864 -10.869 1.00 45.92 C ATOM 821 O CYS F 10 -21.109 19.789 -10.347 1.00 45.46 O ATOM 822 CB CYS F 10 -19.847 22.493 -12.079 1.00 51.49 C ATOM 823 SG CYS F 10 -18.635 23.833 -11.919 1.00 59.27 S ATOM 824 H CYS F 10 -18.780 20.772 -9.986 1.00 0.00 H ATOM 825 N ASP F 11 -22.495 21.096 -11.568 1.00 42.93 N ATOM 826 CA ASP F 11 -23.565 20.123 -11.648 1.00 41.41 C ATOM 827 C ASP F 11 -24.439 20.360 -12.872 1.00 41.96 C ATOM 828 O ASP F 11 -25.145 21.360 -12.947 1.00 43.50 O ATOM 829 CB ASP F 11 -24.448 20.199 -10.398 1.00 49.53 C ATOM 830 CG ASP F 11 -25.542 19.142 -10.278 1.00 48.26 C ATOM 831 OD1 ASP F 11 -26.065 18.700 -11.315 1.00 55.90 O ATOM 832 OD2 ASP F 11 -25.867 18.777 -9.135 1.00 51.34 O ATOM 833 H ASP F 11 -22.601 22.003 -12.066 1.00 0.00 H ATOM 834 N GLY F 12 -24.489 19.348 -13.750 1.00 45.83 N ATOM 835 CA GLY F 12 -25.177 19.424 -15.030 1.00 39.98 C ATOM 836 C GLY F 12 -26.674 19.201 -14.939 1.00 44.96 C ATOM 837 O GLY F 12 -27.403 19.475 -15.915 1.00 51.03 O ATOM 838 H GLY F 12 -24.009 18.459 -13.502 1.00 0.00 H ATOM 839 N ASP F 13 -27.164 18.748 -13.782 1.00 43.82 N ATOM 840 CA ASP F 13 -28.622 18.716 -13.566 1.00 46.76 C ATOM 841 C ASP F 13 -29.114 20.109 -13.122 1.00 46.39 C ATOM 842 O ASP F 13 -30.246 20.508 -13.476 1.00 45.09 O ATOM 843 CB ASP F 13 -29.018 17.583 -12.607 1.00 49.46 C ATOM 844 CG ASP F 13 -28.398 16.227 -12.951 1.00 51.13 C ATOM 845 OD1 ASP F 13 -28.578 15.748 -14.098 1.00 53.23 O ATOM 846 OD2 ASP F 13 -27.706 15.673 -12.090 1.00 55.88 O ATOM 847 H ASP F 13 -26.519 18.419 -13.036 1.00 0.00 H ATOM 848 N THR F 14 -28.274 20.850 -12.376 1.00 39.44 N ATOM 849 CA THR F 14 -28.681 22.140 -11.763 1.00 41.22 C ATOM 850 C THR F 14 -28.174 23.345 -12.566 1.00 40.78 C ATOM 851 O THR F 14 -28.712 24.413 -12.418 1.00 37.78 O ATOM 852 CB THR F 14 -28.185 22.301 -10.316 1.00 40.09 C ATOM 853 OG1 THR F 14 -26.761 22.489 -10.299 1.00 37.50 O ATOM 854 CG2 THR F 14 -28.560 21.136 -9.419 1.00 34.70 C ATOM 855 HG1 THR F 14 -26.454 22.591 -9.363 1.00 0.00 H ATOM 856 H THR F 14 -27.304 20.507 -12.223 1.00 0.00 H ATOM 857 N TYR F 15 -27.122 23.152 -13.369 1.00 47.83 N ATOM 858 CA TYR F 15 -26.499 24.198 -14.192 1.00 48.03 C ATOM 859 C TYR F 15 -25.948 25.273 -13.256 1.00 44.44 C ATOM 860 O TYR F 15 -26.128 26.464 -13.482 1.00 46.29 O ATOM 861 CB TYR F 15 -27.489 24.703 -15.247 1.00 56.45 C ATOM 862 CG TYR F 15 -27.964 23.608 -16.175 1.00 66.97 C ATOM 863 CD1 TYR F 15 -27.058 22.889 -16.942 1.00 70.40 C ATOM 864 CD2 TYR F 15 -29.298 23.218 -16.223 1.00 71.51 C ATOM 865 CE1 TYR F 15 -27.463 21.853 -17.771 1.00 79.49 C ATOM 866 CE2 TYR F 15 -29.722 22.177 -17.040 1.00 77.24 C ATOM 867 CZ TYR F 15 -28.799 21.491 -17.817 1.00 85.24 C ATOM 868 OH TYR F 15 -29.180 20.461 -18.629 1.00 88.31 O ATOM 869 HH TYR F 15 -28.386 20.101 -19.099 1.00 0.00 H ATOM 870 H TYR F 15 -26.717 22.195 -13.414 1.00 0.00 H ATOM 871 N LYS F 16 -25.304 24.812 -12.181 1.00 39.92 N ATOM 872 CA LYS F 16 -24.734 25.680 -11.192 1.00 42.23 C ATOM 873 C LYS F 16 -23.365 25.161 -10.794 1.00 45.07 C ATOM 874 O LYS F 16 -23.198 23.953 -10.649 1.00 42.93 O ATOM 875 CB LYS F 16 -25.500 25.704 -9.870 1.00 43.47 C ATOM 876 CG LYS F 16 -26.925 26.218 -9.941 1.00 45.40 C ATOM 877 CD LYS F 16 -27.009 27.711 -10.156 1.00 46.84 C ATOM 878 CE LYS F 16 -28.416 28.219 -9.962 1.00 42.15 C ATOM 879 NZ LYS F 16 -28.530 29.602 -10.462 1.00 43.90 N ATOM 880 HZ1 LYS F 16 -27.871 30.214 -9.939 1.00 0.00 H ATOM 881 HZ2 LYS F 16 -28.296 29.624 -11.475 1.00 0.00 H ATOM 882 HZ3 LYS F 16 -29.503 29.941 -10.323 1.00 0.00 H ATOM 883 H LYS F 16 -25.212 23.784 -12.056 1.00 0.00 H ATOM 884 N CYS F 17 -22.423 26.107 -10.677 1.00 45.09 N ATOM 885 CA CYS F 17 -21.166 25.867 -9.983 1.00 45.26 C ATOM 886 C CYS F 17 -21.247 26.563 -8.623 1.00 41.27 C ATOM 887 O CYS F 17 -21.748 27.680 -8.524 1.00 39.32 O ATOM 888 CB CYS F 17 -19.940 26.368 -10.741 1.00 50.02 C ATOM 889 SG CYS F 17 -19.647 25.550 -12.333 1.00 52.90 S ATOM 890 H CYS F 17 -22.596 27.043 -11.096 1.00 0.00 H ATOM 891 N THR F 18 -20.733 25.871 -7.606 1.00 35.76 N ATOM 892 CA THR F 18 -20.837 26.234 -6.215 1.00 37.61 C ATOM 893 C THR F 18 -19.434 26.353 -5.620 1.00 38.21 C ATOM 894 O THR F 18 -18.597 25.450 -5.792 1.00 33.03 O ATOM 895 CB THR F 18 -21.644 25.173 -5.448 1.00 37.21 C ATOM 896 OG1 THR F 18 -22.983 25.210 -5.924 1.00 39.10 O ATOM 897 CG2 THR F 18 -21.691 25.382 -3.954 1.00 37.17 C ATOM 898 HG1 THR F 18 -22.993 25.012 -6.894 1.00 0.00 H ATOM 899 H THR F 18 -20.215 24.999 -7.835 1.00 0.00 H ATOM 900 N ALA F 19 -19.208 27.455 -4.893 1.00 37.13 N ATOM 901 CA ALA F 19 -17.943 27.729 -4.274 1.00 38.42 C ATOM 902 C ALA F 19 -18.136 27.888 -2.761 1.00 41.33 C ATOM 903 O ALA F 19 -18.789 28.830 -2.297 1.00 41.81 O ATOM 904 CB ALA F 19 -17.324 28.958 -4.901 1.00 40.69 C ATOM 905 H ALA F 19 -19.981 28.140 -4.772 1.00 0.00 H ATOM 906 N TYR F 20 -17.547 26.955 -2.001 1.00 41.89 N ATOM 907 CA TYR F 20 -17.619 26.980 -0.574 1.00 43.16 C ATOM 908 C TYR F 20 -16.521 27.920 -0.112 1.00 43.76 C ATOM 909 O TYR F 20 -15.424 27.941 -0.697 1.00 44.59 O ATOM 910 CB TYR F 20 -17.501 25.577 0.025 1.00 46.49 C ATOM 911 CG TYR F 20 -18.612 24.658 -0.408 1.00 44.88 C ATOM 912 CD1 TYR F 20 -18.517 23.944 -1.592 1.00 46.30 C ATOM 913 CD2 TYR F 20 -19.770 24.521 0.346 1.00 46.00 C ATOM 914 CE1 TYR F 20 -19.538 23.098 -2.001 1.00 47.95 C ATOM 915 CE2 TYR F 20 -20.809 23.697 -0.055 1.00 44.31 C ATOM 916 CZ TYR F 20 -20.685 22.985 -1.235 1.00 46.31 C ATOM 917 OH TYR F 20 -21.697 22.197 -1.667 1.00 48.85 O ATOM 918 HH TYR F 20 -21.438 21.767 -2.520 1.00 0.00 H ATOM 919 H TYR F 20 -17.020 26.188 -2.465 1.00 0.00 H ATOM 920 N LEU F 21 -16.850 28.711 0.908 1.00 44.16 N ATOM 921 CA LEU F 21 -16.044 29.827 1.275 1.00 43.33 C ATOM 922 C LEU F 21 -15.454 29.643 2.671 1.00 45.88 C ATOM 923 O LEU F 21 -16.069 29.091 3.593 1.00 41.97 O ATOM 924 CB LEU F 21 -16.896 31.088 1.196 1.00 38.50 C ATOM 925 CG LEU F 21 -17.496 31.373 -0.182 1.00 41.02 C ATOM 926 CD1 LEU F 21 -18.325 32.646 -0.129 1.00 38.59 C ATOM 927 CD2 LEU F 21 -16.414 31.498 -1.262 1.00 38.25 C ATOM 928 H LEU F 21 -17.715 28.509 1.449 1.00 0.00 H ATOM 929 N ASP F 22 -14.232 30.146 2.791 1.00 47.57 N ATOM 930 CA ASP F 22 -13.579 30.257 4.043 1.00 52.47 C ATOM 931 C ASP F 22 -13.943 31.619 4.644 1.00 50.18 C ATOM 932 O ASP F 22 -13.340 32.635 4.348 1.00 50.68 O ATOM 933 CB ASP F 22 -12.075 30.069 3.871 1.00 54.13 C ATOM 934 CG ASP F 22 -11.319 30.247 5.165 1.00 55.65 C ATOM 935 OD1 ASP F 22 -11.862 29.818 6.204 1.00 64.21 O ATOM 936 OD2 ASP F 22 -10.210 30.834 5.118 1.00 52.85 O ATOM 937 H ASP F 22 -13.736 30.470 1.936 1.00 0.00 H ATOM 938 N TYR F 23 -14.955 31.614 5.496 1.00 49.57 N ATOM 939 CA TYR F 23 -15.391 32.809 6.162 1.00 48.65 C ATOM 940 C TYR F 23 -16.389 32.430 7.264 1.00 45.99 C ATOM 941 O TYR F 23 -17.193 31.516 7.093 1.00 42.87 O ATOM 942 CB TYR F 23 -16.034 33.770 5.155 1.00 47.05 C ATOM 943 CG TYR F 23 -16.619 35.012 5.775 1.00 43.19 C ATOM 944 CD1 TYR F 23 -15.815 36.079 6.142 1.00 41.23 C ATOM 945 CD2 TYR F 23 -17.984 35.106 6.044 1.00 46.67 C ATOM 946 CE1 TYR F 23 -16.351 37.219 6.734 1.00 40.22 C ATOM 947 CE2 TYR F 23 -18.538 36.237 6.634 1.00 40.55 C ATOM 948 CZ TYR F 23 -17.717 37.298 6.975 1.00 42.97 C ATOM 949 OH TYR F 23 -18.265 38.410 7.542 1.00 46.91 O ATOM 950 HH TYR F 23 -18.929 38.802 6.922 1.00 0.00 H ATOM 951 H TYR F 23 -15.449 30.719 5.689 1.00 0.00 H ATOM 952 N GLY F 24 -16.330 33.158 8.381 1.00 49.84 N ATOM 953 CA GLY F 24 -17.307 33.065 9.450 1.00 49.15 C ATOM 954 C GLY F 24 -17.444 31.635 9.950 1.00 52.54 C ATOM 955 O GLY F 24 -16.453 31.003 10.312 1.00 51.43 O ATOM 956 H GLY F 24 -15.542 33.828 8.491 1.00 0.00 H ATOM 957 N ASP F 25 -18.684 31.136 9.938 1.00 52.05 N ATOM 958 CA ASP F 25 -19.064 29.839 10.469 1.00 52.79 C ATOM 959 C ASP F 25 -18.960 28.737 9.401 1.00 57.99 C ATOM 960 O ASP F 25 -19.415 27.612 9.651 1.00 64.76 O ATOM 961 CB ASP F 25 -20.505 29.890 10.993 1.00 59.84 C ATOM 962 CG ASP F 25 -21.543 30.247 9.933 1.00 65.53 C ATOM 963 OD1 ASP F 25 -21.134 30.751 8.861 1.00 67.34 O ATOM 964 OD2 ASP F 25 -22.752 30.024 10.179 1.00 64.02 O ATOM 965 H ASP F 25 -19.433 31.721 9.516 1.00 0.00 H ATOM 966 N GLY F 26 -18.448 29.058 8.201 1.00 50.95 N ATOM 967 CA GLY F 26 -18.230 28.059 7.143 1.00 51.74 C ATOM 968 C GLY F 26 -19.492 27.710 6.364 1.00 49.19 C ATOM 969 O GLY F 26 -19.519 26.766 5.587 1.00 44.38 O ATOM 970 H GLY F 26 -18.196 30.049 8.013 1.00 0.00 H ATOM 971 N LYS F 27 -20.565 28.467 6.548 1.00 49.97 N ATOM 972 CA LYS F 27 -21.807 28.096 5.901 1.00 56.15 C ATOM 973 C LYS F 27 -22.137 29.071 4.754 1.00 52.05 C ATOM 974 O LYS F 27 -23.243 29.064 4.227 1.00 52.34 O ATOM 975 CB LYS F 27 -22.870 27.967 6.992 1.00 63.48 C ATOM 976 CG LYS F 27 -22.608 26.821 7.971 1.00 67.95 C ATOM 977 CD LYS F 27 -23.760 26.520 8.919 1.00 75.53 C ATOM 978 CE LYS F 27 -25.112 26.677 8.240 1.00 83.85 C ATOM 979 NZ LYS F 27 -26.214 25.895 8.857 1.00 82.69 N ATOM 980 HZ1 LYS F 27 -25.978 24.883 8.826 1.00 0.00 H ATOM 981 HZ2 LYS F 27 -26.338 26.193 9.846 1.00 0.00 H ATOM 982 HZ3 LYS F 27 -27.094 26.063 8.330 1.00 0.00 H ATOM 983 H LYS F 27 -20.516 29.315 7.148 1.00 0.00 H ATOM 984 N TRP F 28 -21.149 29.875 4.345 1.00 49.14 N ATOM 985 CA TRP F 28 -21.294 30.827 3.246 1.00 44.65 C ATOM 986 C TRP F 28 -20.870 30.177 1.936 1.00 42.78 C ATOM 987 O TRP F 28 -19.761 29.636 1.844 1.00 41.59 O ATOM 988 CB TRP F 28 -20.455 32.068 3.510 1.00 40.13 C ATOM 989 CG TRP F 28 -20.962 32.849 4.676 1.00 44.60 C ATOM 990 CD1 TRP F 28 -20.690 32.622 5.991 1.00 45.57 C ATOM 991 CD2 TRP F 28 -21.863 33.966 4.635 1.00 43.39 C ATOM 992 NE1 TRP F 28 -21.350 33.528 6.769 1.00 49.93 N ATOM 993 CE2 TRP F 28 -22.072 34.368 5.970 1.00 45.12 C ATOM 994 CE3 TRP F 28 -22.510 34.660 3.609 1.00 39.43 C ATOM 995 CZ2 TRP F 28 -22.902 35.430 6.306 1.00 42.35 C ATOM 996 CZ3 TRP F 28 -23.343 35.704 3.942 1.00 42.28 C ATOM 997 CH2 TRP F 28 -23.545 36.074 5.275 1.00 42.60 C ATOM 998 HE1 TRP F 28 -21.310 33.572 7.807 1.00 0.00 H ATOM 999 H TRP F 28 -20.232 29.820 4.833 1.00 0.00 H ATOM 1000 N VAL F 29 -21.744 30.246 0.931 1.00 45.00 N ATOM 1001 CA VAL F 29 -21.404 29.712 -0.381 1.00 43.79 C ATOM 1002 C VAL F 29 -21.679 30.766 -1.464 1.00 43.31 C ATOM 1003 O VAL F 29 -22.621 31.525 -1.383 1.00 44.84 O ATOM 1004 CB VAL F 29 -22.114 28.368 -0.671 1.00 44.12 C ATOM 1005 CG1 VAL F 29 -22.717 27.727 0.564 1.00 42.28 C ATOM 1006 CG2 VAL F 29 -23.148 28.456 -1.774 1.00 43.02 C ATOM 1007 H VAL F 29 -22.675 30.684 1.085 1.00 0.00 H ATOM 1008 N ALA F 30 -20.814 30.793 -2.483 1.00 40.12 N ATOM 1009 CA ALA F 30 -21.060 31.522 -3.729 1.00 38.35 C ATOM 1010 C ALA F 30 -21.554 30.553 -4.826 1.00 33.77 C ATOM 1011 O ALA F 30 -21.066 29.413 -4.934 1.00 32.25 O ATOM 1012 CB ALA F 30 -19.794 32.250 -4.149 1.00 36.77 C ATOM 1013 H ALA F 30 -19.921 30.269 -2.386 1.00 0.00 H ATOM 1014 N GLN F 31 -22.494 31.016 -5.659 1.00 29.37 N ATOM 1015 CA GLN F 31 -23.081 30.178 -6.669 1.00 31.54 C ATOM 1016 C GLN F 31 -23.503 30.980 -7.898 1.00 30.23 C ATOM 1017 O GLN F 31 -24.119 32.055 -7.813 1.00 30.53 O ATOM 1018 CB GLN F 31 -24.324 29.491 -6.123 1.00 32.55 C ATOM 1019 CG GLN F 31 -24.702 28.223 -6.878 1.00 32.46 C ATOM 1020 CD GLN F 31 -25.809 27.484 -6.153 1.00 35.49 C ATOM 1021 OE1 GLN F 31 -25.599 26.429 -5.556 1.00 36.45 O ATOM 1022 NE2 GLN F 31 -27.007 28.047 -6.175 1.00 29.27 N ATOM 1023 HE22 GLN F 31 -27.153 28.939 -6.689 1.00 0.00 H ATOM 1024 HE21 GLN F 31 -27.802 27.597 -5.679 1.00 0.00 H ATOM 1025 H GLN F 31 -22.807 32.004 -5.574 1.00 0.00 H ATOM 1026 N TRP F 32 -23.216 30.399 -9.055 1.00 30.22 N ATOM 1027 CA TRP F 32 -23.563 31.052 -10.278 1.00 34.40 C ATOM 1028 C TRP F 32 -23.926 30.025 -11.341 1.00 35.72 C ATOM 1029 O TRP F 32 -23.570 28.836 -11.239 1.00 33.13 O ATOM 1030 CB TRP F 32 -22.424 31.959 -10.756 1.00 32.98 C ATOM 1031 CG TRP F 32 -21.163 31.213 -11.042 1.00 32.42 C ATOM 1032 CD1 TRP F 32 -20.795 30.617 -12.213 1.00 34.04 C ATOM 1033 CD2 TRP F 32 -20.092 30.969 -10.123 1.00 32.37 C ATOM 1034 NE1 TRP F 32 -19.563 30.031 -12.088 1.00 33.90 N ATOM 1035 CE2 TRP F 32 -19.114 30.222 -10.814 1.00 35.40 C ATOM 1036 CE3 TRP F 32 -19.863 31.314 -8.796 1.00 34.76 C ATOM 1037 CZ2 TRP F 32 -17.912 29.846 -10.224 1.00 38.52 C ATOM 1038 CZ3 TRP F 32 -18.691 30.909 -8.198 1.00 35.40 C ATOM 1039 CH2 TRP F 32 -17.721 30.204 -8.909 1.00 36.04 C ATOM 1040 HE1 TRP F 32 -19.054 29.524 -12.840 1.00 0.00 H ATOM 1041 H TRP F 32 -22.741 29.474 -9.072 1.00 0.00 H ATOM 1042 N ASP F 33 -24.626 30.546 -12.351 1.00 40.19 N ATOM 1043 CA ASP F 33 -25.084 29.797 -13.498 1.00 44.48 C ATOM 1044 C ASP F 33 -23.909 29.440 -14.407 1.00 47.24 C ATOM 1045 O ASP F 33 -22.964 30.234 -14.579 1.00 46.67 O ATOM 1046 CB ASP F 33 -26.115 30.599 -14.291 1.00 48.61 C ATOM 1047 CG ASP F 33 -27.478 30.658 -13.618 1.00 49.21 C ATOM 1048 OD1 ASP F 33 -27.858 29.666 -12.975 1.00 43.65 O ATOM 1049 OD2 ASP F 33 -28.143 31.704 -13.746 1.00 62.04 O ATOM 1050 H ASP F 33 -24.857 31.559 -12.309 1.00 0.00 H ATOM 1051 N THR F 34 -24.029 28.255 -15.017 1.00 46.91 N ATOM 1052 CA THR F 34 -23.031 27.698 -15.910 1.00 47.02 C ATOM 1053 C THR F 34 -23.688 26.794 -16.963 1.00 47.11 C ATOM 1054 O THR F 34 -24.702 26.133 -16.705 1.00 42.39 O ATOM 1055 CB THR F 34 -21.972 26.903 -15.133 1.00 50.52 C ATOM 1056 OG1 THR F 34 -20.925 26.524 -16.031 1.00 52.74 O ATOM 1057 CG2 THR F 34 -22.544 25.679 -14.448 1.00 55.69 C ATOM 1058 HG1 THR F 34 -21.300 25.963 -16.755 1.00 0.00 H ATOM 1059 H THR F 34 -24.890 27.700 -14.840 1.00 0.00 H ATOM 1060 N ALA F 35 -23.084 26.793 -18.159 1.00 45.24 N ATOM 1061 CA ALA F 35 -23.303 25.778 -19.158 1.00 44.34 C ATOM 1062 C ALA F 35 -22.442 24.580 -18.764 1.00 45.08 C ATOM 1063 O ALA F 35 -21.398 24.782 -18.151 1.00 46.65 O ATOM 1064 CB ALA F 35 -22.955 26.313 -20.524 1.00 43.28 C ATOM 1065 H ALA F 35 -22.423 27.565 -18.378 1.00 0.00 H ATOM 1066 N VAL F 36 -22.927 23.361 -19.027 1.00 46.46 N ATOM 1067 CA VAL F 36 -22.110 22.137 -18.909 1.00 52.97 C ATOM 1068 C VAL F 36 -22.239 21.374 -20.228 1.00 55.63 C ATOM 1069 O VAL F 36 -23.321 21.337 -20.810 1.00 50.94 O ATOM 1070 CB VAL F 36 -22.521 21.259 -17.713 1.00 54.71 C ATOM 1071 CG1 VAL F 36 -21.592 20.079 -17.509 1.00 51.39 C ATOM 1072 CG2 VAL F 36 -22.597 22.066 -16.429 1.00 61.72 C ATOM 1073 H VAL F 36 -23.919 23.272 -19.326 1.00 0.00 H ATOM 1074 N PHE F 37 -21.124 20.813 -20.706 1.00 57.32 N ATOM 1075 CA PHE F 37 -21.152 20.067 -21.944 1.00 64.40 C ATOM 1076 C PHE F 37 -19.892 19.209 -22.112 1.00 63.47 C ATOM 1077 O PHE F 37 -18.884 19.351 -21.407 1.00 60.39 O ATOM 1078 CB PHE F 37 -21.362 21.020 -23.120 1.00 71.03 C ATOM 1079 CG PHE F 37 -20.336 22.120 -23.232 1.00 80.94 C ATOM 1080 CD1 PHE F 37 -19.134 21.897 -23.887 1.00 77.51 C ATOM 1081 CD2 PHE F 37 -20.576 23.380 -22.696 1.00 81.00 C ATOM 1082 CE1 PHE F 37 -18.197 22.911 -24.008 1.00 81.35 C ATOM 1083 CE2 PHE F 37 -19.634 24.390 -22.814 1.00 75.21 C ATOM 1084 CZ PHE F 37 -18.447 24.155 -23.470 1.00 80.61 C ATOM 1085 H PHE F 37 -20.230 20.914 -20.184 1.00 0.00 H ATOM 1086 N HIS F 38 -20.008 18.277 -23.054 1.00 71.99 N ATOM 1087 CA HIS F 38 -18.947 17.389 -23.476 1.00 78.85 C ATOM 1088 C HIS F 38 -18.219 18.020 -24.671 1.00 75.11 C ATOM 1089 O HIS F 38 -18.848 18.694 -25.472 1.00 72.87 O ATOM 1090 CB HIS F 38 -19.566 16.030 -23.826 1.00 82.76 C ATOM 1091 CG HIS F 38 -18.563 14.968 -24.102 1.00 79.88 C ATOM 1092 ND1 HIS F 38 -18.270 14.554 -25.380 1.00 71.77 N ATOM 1093 CD2 HIS F 38 -17.780 14.251 -23.270 1.00 79.65 C ATOM 1094 CE1 HIS F 38 -17.348 13.619 -25.325 1.00 75.58 C ATOM 1095 NE2 HIS F 38 -17.031 13.415 -24.044 1.00 75.61 N ATOM 1096 H HIS F 38 -20.931 18.179 -23.523 1.00 0.00 H ATOM 1097 N THR F 39 -16.909 17.783 -24.802 1.00 79.85 N ATOM 1098 CA THR F 39 -16.117 18.402 -25.890 1.00 82.35 C ATOM 1099 C THR F 39 -15.647 17.333 -26.893 1.00 80.08 C ATOM 1100 O THR F 39 -14.948 16.373 -26.544 1.00 76.16 O ATOM 1101 CB THR F 39 -14.968 19.228 -25.297 1.00 78.86 C ATOM 1102 OG1 THR F 39 -14.201 18.360 -24.461 1.00 78.88 O ATOM 1103 CG2 THR F 39 -15.445 20.406 -24.476 1.00 76.15 C ATOM 1104 HG1 THR F 39 -14.778 18.003 -23.740 1.00 0.00 H ATOM 1105 H THR F 39 -16.436 17.150 -24.125 1.00 0.00 H TER 1106 THR F 39 HETATM 1107 C UNK A 1 -9.409 32.486 -19.732 1.00 49.22 C HETATM 1108 O UNK A 1 -8.232 32.245 -19.910 1.00 47.32 O HETATM 1109 O HOH 1 -22.922 44.426 2.492 1.00 41.50 O HETATM 1110 O HOH 2 -18.924 41.237 6.637 1.00 27.46 O HETATM 1111 O HOH 3 -3.636 39.200 -11.656 1.00 40.25 O HETATM 1112 O HOH 4 3.331 37.499 -14.425 1.00 50.35 O HETATM 1113 O HOH 5 -23.152 38.357 1.311 1.00 33.93 O HETATM 1114 O HOH 6 2.985 46.126 -17.594 1.00 30.35 O HETATM 1115 O HOH 7 -20.518 44.142 5.077 1.00 50.59 O HETATM 1116 O HOH 8 -14.246 39.068 -5.851 1.00 32.92 O HETATM 1117 O HOH 9 -23.752 42.076 1.592 1.00 28.84 O HETATM 1118 O HOH 10 0.113 31.916 -19.158 1.00 37.11 O HETATM 1119 O HOH 11 -1.172 41.449 -9.378 1.00 34.82 O HETATM 1120 O HOH 12 -1.777 38.219 -14.638 1.00 29.69 O HETATM 1121 O HOH 13 -1.795 29.440 -6.445 1.00 53.56 O HETATM 1122 O HOH 14 -20.786 38.480 -14.840 1.00 43.74 O HETATM 1123 O HOH 15 -0.192 28.638 -13.016 1.00 49.89 O HETATM 1124 O HOH 16 -10.963 42.006 -6.726 1.00 51.13 O HETATM 1125 O HOH 17 -29.129 25.310 6.952 1.00 47.53 O HETATM 1126 O HOH 18 -4.065 39.777 -26.488 1.00 49.68 O HETATM 1127 O HOH 19 -7.877 48.405 -16.743 1.00 33.49 O HETATM 1128 O HOH 20 -25.491 12.152 -16.262 1.00 58.14 O HETATM 1129 O HOH 21 -11.814 44.389 -19.904 1.00 29.87 O HETATM 1130 O HOH 22 -4.479 48.814 -17.806 1.00 32.69 O HETATM 1131 O HOH 23 -8.119 45.557 -19.322 1.00 35.75 O HETATM 1132 O HOH 24 -10.874 25.625 -23.009 1.00 59.57 O HETATM 1133 O HOH 25 -22.487 32.882 -18.193 1.00 45.76 O HETATM 1134 O HOH 26 -18.560 10.503 -20.094 1.00 53.50 O HETATM 1135 O HOH 27 -13.101 12.561 -15.333 1.00 61.37 O HETATM 1136 O HOH 28 -8.464 48.816 -14.392 1.00 46.28 O HETATM 1137 O HOH 29 -7.799 44.294 -21.301 1.00 32.26 O HETATM 1138 O HOH 30 -20.255 26.878 3.059 1.00 49.14 O HETATM 1139 O HOH 31 -25.739 22.664 -7.868 1.00 44.67 O HETATM 1140 O HOH 32 -18.095 30.176 4.931 1.00 40.34 O HETATM 1141 O HOH 33 -29.018 16.741 -16.534 1.00 57.54 O HETATM 1142 O HOH 34 -23.073 23.267 -8.049 1.00 44.21 O HETATM 1143 O HOH 35 -30.615 25.208 -10.684 1.00 45.45 O HETATM 1144 O HOH 36 -26.694 32.259 -9.111 1.00 46.55 O HETATM 1145 O HOH 37 -25.773 33.362 -11.836 1.00 43.34 O HETATM 1146 C1 NAG A 39 -22.121 41.271 7.582 1.00 0.13 C HETATM 1147 C2 NAG A 39 -22.491 42.490 6.705 1.00 0.11 C HETATM 1148 C3 NAG A 39 -23.309 41.965 5.503 1.00 0.11 C HETATM 1149 C4 NAG A 39 -22.522 40.900 4.747 1.00 0.11 C HETATM 1150 C5 NAG A 39 -22.072 39.795 5.740 1.00 0.11 C HETATM 1151 C6 NAG A 39 -21.187 38.696 5.156 1.00 0.08 C HETATM 1152 O6 NAG A 39 -19.886 39.213 4.877 1.00 -0.35 O HETATM 1153 C1 NAG A 39 -19.709 39.350 3.450 1.00 0.19 C HETATM 1154 C2 NAG A 39 -18.441 40.168 3.266 1.00 0.13 C HETATM 1155 C3 NAG A 39 -17.207 39.350 3.656 1.00 0.11 C HETATM 1156 C4 NAG A 39 -17.203 38.049 2.867 1.00 0.11 C HETATM 1157 C5 NAG A 39 -18.505 37.317 3.171 1.00 0.09 C HETATM 1158 C6 NAG A 39 -18.497 35.982 2.470 1.00 -0.04 C HETATM 1159 H19 NAG A 39 -19.435 35.449 2.686 1.00 0.03 H HETATM 1160 H20 NAG A 39 -17.645 35.385 2.828 1.00 0.03 H HETATM 1161 H21 NAG A 39 -18.405 36.138 1.385 1.00 0.03 H HETATM 1162 O5 NAG A 39 -19.640 38.093 2.754 1.00 -0.34 O HETATM 1163 H18 NAG A 39 -18.574 37.150 4.256 1.00 0.06 H HETATM 1164 O4 NAG A 39 -17.062 38.324 1.462 1.00 -0.39 O HETATM 1165 H24 NAG A 39 -16.242 38.779 1.310 1.00 0.21 H HETATM 1166 H17 NAG A 39 -16.356 37.427 3.191 1.00 0.06 H HETATM 1167 O3 NAG A 39 -16.005 40.064 3.374 1.00 -0.39 O HETATM 1168 H23 NAG A 39 -15.960 40.252 2.444 1.00 0.21 H HETATM 1169 H16 NAG A 39 -17.249 39.127 4.732 1.00 0.06 H HETATM 1170 O2 NAG A 39 -18.525 41.322 4.108 1.00 -0.38 O HETATM 1171 H22 NAG A 39 -18.597 41.047 5.014 1.00 0.21 H HETATM 1172 H15 NAG A 39 -18.354 40.479 2.215 1.00 0.07 H HETATM 1173 H14 NAG A 39 -20.562 39.910 3.040 1.00 0.09 H HETATM 1174 H6 NAG A 39 -21.638 38.322 4.225 1.00 0.06 H HETATM 1175 H7 NAG A 39 -21.104 37.872 5.880 1.00 0.06 H HETATM 1176 O5 NAG A 39 -21.350 40.311 6.859 1.00 -0.36 O HETATM 1177 H5 NAG A 39 -22.992 39.321 6.112 1.00 0.06 H HETATM 1178 O4 NAG A 39 -23.389 40.401 3.691 1.00 -0.39 O HETATM 1179 H13 NAG A 39 -23.631 41.118 3.117 1.00 0.21 H HETATM 1180 H4 NAG A 39 -21.627 41.350 4.293 1.00 0.06 H HETATM 1181 O3 NAG A 39 -23.792 42.941 4.563 1.00 -0.39 O HETATM 1182 H12 NAG A 39 -23.055 43.341 4.117 1.00 0.21 H HETATM 1183 H3 NAG A 39 -24.199 41.481 5.930 1.00 0.06 H HETATM 1184 N2 NAG A 39 -23.229 43.538 7.412 1.00 -0.28 N HETATM 1185 C7 NAG A 39 -22.766 44.788 7.642 1.00 0.17 C HETATM 1186 C8 NAG A 39 -23.735 45.696 8.388 1.00 0.03 C HETATM 1187 H8 NAG A 39 -23.276 46.685 8.529 1.00 0.05 H HETATM 1188 H9 NAG A 39 -23.968 45.257 9.369 1.00 0.05 H HETATM 1189 H10 NAG A 39 -24.662 45.802 7.805 1.00 0.05 H HETATM 1190 O7 NAG A 39 -21.643 45.180 7.277 1.00 -0.40 O HETATM 1191 H11 NAG A 39 -24.143 43.313 7.750 1.00 0.19 H HETATM 1192 H2 NAG A 39 -21.558 42.938 6.331 1.00 0.06 H HETATM 1193 S NAG A 39 -21.399 41.489 9.240 1.00 -0.13 S HETATM 1194 C NAG A 39 -21.064 39.777 9.717 1.00 -0.02 C HETATM 1195 H25 NAG A 39 -20.616 39.757 10.721 1.00 0.03 H HETATM 1196 H26 NAG A 39 -20.367 39.325 8.996 1.00 0.03 H HETATM 1197 H27 NAG A 39 -22.005 39.208 9.724 1.00 0.03 H HETATM 1198 H1 NAG A 39 -23.092 40.791 7.776 1.00 0.07 H CONECT 1 2 6 7 8 CONECT 6 1 CONECT 7 1 CONECT 8 1 CONECT 367 368 372 373 374 CONECT 372 367 CONECT 373 367 CONECT 374 367 CONECT 444 438 445 446 447 CONECT 445 444 CONECT 446 444 CONECT 447 444 CONECT 741 742 746 747 748 CONECT 746 741 CONECT 747 741 CONECT 748 741 CONECT 823 822 889 CONECT 889 823 888 CONECT 1107 1108 CONECT 1108 1107 CONECT 1146 1147 1176 1193 1198 CONECT 1147 1146 1148 1184 1192 CONECT 1148 1147 1149 1181 1183 CONECT 1149 1148 1150 1178 1180 CONECT 1150 1149 1151 1176 1177 CONECT 1151 1150 1152 1174 1175 CONECT 1152 1151 1153 CONECT 1153 1152 1154 1162 1173 CONECT 1154 1153 1155 1170 1172 CONECT 1155 1154 1156 1167 1169 CONECT 1156 1155 1157 1164 1166 CONECT 1157 1156 1158 1162 1163 CONECT 1158 1157 1159 1160 1161 CONECT 1159 1158 CONECT 1160 1158 CONECT 1161 1158 CONECT 1162 1153 1157 CONECT 1163 1157 CONECT 1164 1156 1165 CONECT 1165 1164 CONECT 1166 1156 CONECT 1167 1155 1168 CONECT 1168 1167 CONECT 1169 1155 CONECT 1170 1154 1171 CONECT 1171 1170 CONECT 1172 1154 CONECT 1173 1153 CONECT 1174 1151 CONECT 1175 1151 CONECT 1176 1146 1150 CONECT 1177 1150 CONECT 1178 1149 1179 CONECT 1179 1178 CONECT 1180 1149 CONECT 1181 1148 1182 CONECT 1182 1181 CONECT 1183 1148 CONECT 1184 1147 1185 1191 CONECT 1185 1184 1186 1190 CONECT 1186 1185 1187 1188 1189 CONECT 1187 1186 CONECT 1188 1186 CONECT 1189 1186 CONECT 1190 1185 CONECT 1191 1184 CONECT 1192 1147 CONECT 1193 1146 1194 CONECT 1194 1193 1195 1196 1197 CONECT 1195 1194 CONECT 1196 1194 CONECT 1197 1194 CONECT 1198 1146 MASTER 0 0 0 0 0 0 0 0 1194 4 73 10 END
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Entry Information
PDB ID
6a87
Complex Type
Protein-Ligand
PDBbind Subset
refined set
Protein Name
lectin
Ligand Name
2-mer
EC.Number
E.C.-.-.-.-
Resolution
2.41(Å)
Affinity (Kd/Ki/IC50)
Kd=0.7mM
Release Year
2019
Protein/NA Sequence
Check fasta file
Primary Reference
(2019) Glycobiology Vol. 29: pp. 576-587
Ligand Properties
Formula
C
1
5
H
2
7
NO
9
S
Molecular Weight
397.441
Exact Mass
397.141
No. of atoms
53
No. of bonds
54
Polar Surface Area
183.24
LOGP Value
-2.90 (
Computed with XLOGP3
)
-2.46 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 6
No. of Hydrogen Bond Acceptors: 6
No. of Rotatable Bonds: 11
No. of Nitrogen and Oxygen Atoms: 10
No. of Rings: 2
Canonical SMILES
CS[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1NC(=O)C)O)O
InChI String
InChI=1S/C15H27NO9S/c1-5-9(18)12(21)13(22)14(24-5)23-4-7-10(19)11(20)8(16-6(2)17)15(25-7)26-3/h5,7-15,18-22H,4H2,1-3H3,(H,16,17)/t5-,7+,8+,9+,10+,11+,12+,13-,14+,15-/m0/s1
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Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
A0A384E107
Entrez Gene ID
No matched NCBI Entrez Gene ID found!
ASD
Information of known allosteric effects of PDB entries
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