Browse entries in the PDBbind-CN Database
HEADER 4ODQ_COMPLEX COMPND 4ODQ_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 68 MET LYS VAL GLY GLN ASP LYS VAL VAL THR ILE ARG TYR SEQRES 2 A 68 THR LEU GLN VAL GLU GLY GLU VAL LEU ASP GLN GLY GLU SEQRES 3 A 68 LEU SER TYR LEU HIS GLY HIS ARG ASN LEU ILE PRO GLY SEQRES 4 A 68 LEU GLU GLU ALA LEU GLU GLY ARG GLU GLU GLY GLU ALA SEQRES 5 A 68 PHE GLN ALA HIS VAL PRO ALA GLU LYS ALA TYR GLY ALA SEQRES 6 A 68 THR GLY HIS SEQRES 1 A 38 PRO PRO HIS ALA THR LEU ASP PHE GLN VAL GLU VAL VAL SEQRES 2 A 38 LYS VAL ARG GLU ALA THR PRO GLU GLU LEU LEU HIS GLY SEQRES 3 A 38 HIS ALA HIS PRO SER GLY HIS HIS HIS HIS HIS HIS HET CA A 1 1 HET CA A 2 1 HET CA A 3 1 HET CA A 4 1 HET NI A 5 1 HET GLY A 219 105 ATOM 1 N MET A 1 -19.776 -22.208 21.491 1.00 33.14 N ATOM 2 CA MET A 1 -18.506 -22.226 20.781 1.00 32.80 C ATOM 3 C MET A 1 -17.669 -21.008 21.180 1.00 30.24 C ATOM 4 O MET A 1 -18.205 -19.914 21.356 1.00 31.27 O ATOM 5 CB MET A 1 -18.756 -22.263 19.271 1.00 33.30 C ATOM 6 CG MET A 1 -17.586 -22.742 18.446 1.00 35.21 C ATOM 7 SD MET A 1 -18.051 -23.060 16.731 1.00 22.89 S ATOM 8 CE MET A 1 -18.557 -24.773 16.797 1.00 20.54 C ATOM 9 HN3 MET A 1 -20.295 -21.340 21.249 1.00 0.00 H ATOM 10 HN2 MET A 1 -19.599 -22.233 22.516 1.00 0.00 H ATOM 11 HN1 MET A 1 -20.338 -23.038 21.214 1.00 0.00 H ATOM 12 N LYS A 2 -16.365 -21.207 21.347 1.00 28.41 N ATOM 13 CA LYS A 2 -15.466 -20.131 21.770 1.00 28.56 C ATOM 14 C LYS A 2 -14.831 -19.392 20.598 1.00 23.31 C ATOM 15 O LYS A 2 -14.502 -19.995 19.575 1.00 19.75 O ATOM 16 CB LYS A 2 -14.344 -20.674 22.657 1.00 34.98 C ATOM 17 CG LYS A 2 -14.793 -21.309 23.950 1.00 41.03 C ATOM 18 CD LYS A 2 -13.594 -21.708 24.795 1.00 45.58 C ATOM 19 CE LYS A 2 -12.621 -22.560 23.996 1.00 48.98 C ATOM 20 NZ LYS A 2 -13.278 -23.769 23.419 1.00 51.53 N ATOM 21 HZ1 LYS A 2 -13.665 -24.352 24.188 1.00 0.00 H ATOM 22 HZ2 LYS A 2 -14.048 -23.474 22.785 1.00 0.00 H ATOM 23 HZ3 LYS A 2 -12.578 -24.320 22.883 1.00 0.00 H ATOM 24 H LYS A 2 -15.972 -22.154 21.172 1.00 0.00 H ATOM 25 N VAL A 3 -14.638 -18.088 20.768 1.00 19.79 N ATOM 26 CA VAL A 3 -13.905 -17.291 19.793 1.00 18.97 C ATOM 27 C VAL A 3 -12.478 -17.812 19.651 1.00 18.63 C ATOM 28 O VAL A 3 -11.786 -18.035 20.646 1.00 19.91 O ATOM 29 CB VAL A 3 -13.869 -15.802 20.191 1.00 18.12 C ATOM 30 CG1 VAL A 3 -12.989 -15.010 19.236 1.00 16.84 C ATOM 31 CG2 VAL A 3 -15.278 -15.228 20.226 1.00 16.14 C ATOM 32 H VAL A 3 -15.019 -17.625 21.618 1.00 0.00 H ATOM 33 N GLY A 4 -12.046 -18.012 18.410 1.00 17.56 N ATOM 34 CA GLY A 4 -10.698 -18.469 18.126 1.00 18.22 C ATOM 35 C GLY A 4 -10.426 -18.407 16.634 1.00 18.28 C ATOM 36 O GLY A 4 -11.295 -18.017 15.856 1.00 16.96 O ATOM 37 H GLY A 4 -12.695 -17.835 17.617 1.00 0.00 H ATOM 38 N GLN A 5 -9.216 -18.794 16.245 1.00 17.85 N ATOM 39 CA GLN A 5 -8.785 -18.764 14.850 1.00 17.88 C ATOM 40 C GLN A 5 -9.817 -19.389 13.916 1.00 18.37 C ATOM 41 O GLN A 5 -10.320 -20.476 14.191 1.00 17.32 O ATOM 42 CB GLN A 5 -7.445 -19.498 14.707 1.00 20.37 C ATOM 43 CG GLN A 5 -6.847 -19.463 13.303 1.00 21.69 C ATOM 44 CD GLN A 5 -6.222 -18.119 12.978 1.00 23.44 C ATOM 45 OE1 GLN A 5 -5.625 -17.483 13.841 1.00 25.70 O ATOM 46 NE2 GLN A 5 -6.371 -17.673 11.732 1.00 23.35 N ATOM 47 HE22 GLN A 5 -6.885 -18.246 11.033 1.00 0.00 H ATOM 48 HE21 GLN A 5 -5.973 -16.752 11.458 1.00 0.00 H ATOM 49 H GLN A 5 -8.547 -19.133 16.965 1.00 0.00 H ATOM 50 N ASP A 6 -10.130 -18.677 12.832 1.00 18.14 N ATOM 51 CA ASP A 6 -11.022 -19.137 11.765 1.00 19.00 C ATOM 52 C ASP A 6 -12.492 -19.262 12.175 1.00 19.16 C ATOM 53 O ASP A 6 -13.284 -19.855 11.443 1.00 20.20 O ATOM 54 CB ASP A 6 -10.545 -20.482 11.197 1.00 18.53 C ATOM 55 CG ASP A 6 -9.257 -20.355 10.407 1.00 20.85 C ATOM 56 OD1 ASP A 6 -8.783 -19.217 10.220 1.00 20.40 O ATOM 57 OD2 ASP A 6 -8.730 -21.394 9.964 1.00 20.88 O ATOM 58 H ASP A 6 -9.712 -17.730 12.738 1.00 0.00 H ATOM 59 N LYS A 7 -12.855 -18.722 13.335 1.00 18.36 N ATOM 60 CA LYS A 7 -14.273 -18.567 13.682 1.00 17.22 C ATOM 61 C LYS A 7 -14.821 -17.277 13.076 1.00 16.24 C ATOM 62 O LYS A 7 -14.125 -16.261 13.033 1.00 16.29 O ATOM 63 CB LYS A 7 -14.492 -18.536 15.205 1.00 17.15 C ATOM 64 CG LYS A 7 -14.054 -19.787 15.962 1.00 21.51 C ATOM 65 CD LYS A 7 -14.882 -20.991 15.580 1.00 23.10 C ATOM 66 CE LYS A 7 -14.621 -22.156 16.530 1.00 24.87 C ATOM 67 NZ LYS A 7 -13.235 -22.679 16.423 1.00 25.49 N ATOM 68 HZ1 LYS A 7 -13.066 -23.013 15.453 1.00 0.00 H ATOM 69 HZ2 LYS A 7 -12.561 -21.921 16.653 1.00 0.00 H ATOM 70 HZ3 LYS A 7 -13.111 -23.468 17.089 1.00 0.00 H ATOM 71 H LYS A 7 -12.125 -18.406 14.005 1.00 0.00 H ATOM 72 N VAL A 8 -16.065 -17.315 12.610 1.00 14.89 N ATOM 73 CA VAL A 8 -16.752 -16.087 12.260 1.00 14.99 C ATOM 74 C VAL A 8 -17.566 -15.660 13.473 1.00 14.32 C ATOM 75 O VAL A 8 -18.436 -16.389 13.943 1.00 14.10 O ATOM 76 CB VAL A 8 -17.650 -16.244 11.031 1.00 15.87 C ATOM 77 CG1 VAL A 8 -18.474 -14.975 10.813 1.00 16.05 C ATOM 78 CG2 VAL A 8 -16.796 -16.559 9.811 1.00 14.81 C ATOM 79 H VAL A 8 -16.548 -18.229 12.496 1.00 0.00 H ATOM 80 N VAL A 9 -17.245 -14.480 13.983 1.00 13.02 N ATOM 81 CA VAL A 9 -17.758 -14.020 15.261 1.00 14.17 C ATOM 82 C VAL A 9 -18.667 -12.820 15.045 1.00 15.73 C ATOM 83 O VAL A 9 -18.289 -11.874 14.364 1.00 16.69 O ATOM 84 CB VAL A 9 -16.603 -13.623 16.211 1.00 13.73 C ATOM 85 CG1 VAL A 9 -17.135 -13.236 17.597 1.00 13.38 C ATOM 86 CG2 VAL A 9 -15.580 -14.747 16.307 1.00 14.40 C ATOM 87 H VAL A 9 -16.602 -13.861 13.449 1.00 0.00 H ATOM 88 N THR A 10 -19.864 -12.859 15.613 1.00 14.22 N ATOM 89 CA THR A 10 -20.741 -11.700 15.566 1.00 14.75 C ATOM 90 C THR A 10 -20.700 -11.023 16.928 1.00 15.59 C ATOM 91 O THR A 10 -20.888 -11.682 17.952 1.00 14.20 O ATOM 92 CB THR A 10 -22.185 -12.087 15.192 1.00 15.41 C ATOM 93 OG1 THR A 10 -22.174 -12.795 13.949 1.00 18.08 O ATOM 94 CG2 THR A 10 -23.068 -10.848 15.052 1.00 17.07 C ATOM 95 HG1 THR A 10 -21.791 -12.215 13.244 1.00 0.00 H ATOM 96 H THR A 10 -20.178 -13.725 16.096 1.00 0.00 H ATOM 97 N ILE A 11 -20.422 -9.718 16.937 1.00 14.14 N ATOM 98 CA ILE A 11 -20.356 -8.948 18.173 1.00 15.07 C ATOM 99 C ILE A 11 -21.260 -7.730 18.119 1.00 19.29 C ATOM 100 O ILE A 11 -21.425 -7.103 17.066 1.00 20.82 O ATOM 101 CB ILE A 11 -18.917 -8.455 18.500 1.00 20.06 C ATOM 102 CG1 ILE A 11 -18.397 -7.532 17.396 1.00 21.59 C ATOM 103 CG2 ILE A 11 -17.978 -9.631 18.732 1.00 21.18 C ATOM 104 CD1 ILE A 11 -16.995 -7.016 17.626 1.00 24.41 C ATOM 105 H ILE A 11 -20.247 -9.235 16.033 1.00 0.00 H ATOM 106 N ARG A 12 -21.862 -7.418 19.260 1.00 19.56 N ATOM 107 CA ARG A 12 -22.499 -6.130 19.472 1.00 23.86 C ATOM 108 C ARG A 12 -21.552 -5.305 20.319 1.00 22.39 C ATOM 109 O ARG A 12 -21.023 -5.795 21.315 1.00 22.47 O ATOM 110 CB ARG A 12 -23.852 -6.271 20.168 1.00 32.08 C ATOM 111 CG ARG A 12 -25.013 -6.481 19.225 1.00 40.60 C ATOM 112 CD ARG A 12 -26.333 -6.114 19.889 1.00 47.05 C ATOM 113 NE ARG A 12 -27.464 -6.395 19.012 1.00 53.76 N ATOM 114 CZ ARG A 12 -27.948 -5.544 18.112 1.00 59.17 C ATOM 115 NH1 ARG A 12 -27.403 -4.343 17.965 1.00 61.03 N ATOM 116 NH2 ARG A 12 -28.981 -5.895 17.358 1.00 62.22 N ATOM 117 HE ARG A 12 -27.923 -7.324 19.096 1.00 0.00 H ATOM 118 HH12 ARG A 12 -27.785 -3.681 17.260 1.00 0.00 H ATOM 119 HH11 ARG A 12 -26.594 -4.064 18.555 1.00 0.00 H ATOM 120 HH22 ARG A 12 -29.360 -5.230 16.654 1.00 0.00 H ATOM 121 HH21 ARG A 12 -29.412 -6.835 17.471 1.00 0.00 H ATOM 122 H ARG A 12 -21.878 -8.119 20.028 1.00 0.00 H ATOM 123 N TYR A 13 -21.333 -4.055 19.938 1.00 21.28 N ATOM 124 CA TYR A 13 -20.306 -3.275 20.602 1.00 22.52 C ATOM 125 C TYR A 13 -20.698 -1.817 20.762 1.00 25.15 C ATOM 126 O TYR A 13 -21.479 -1.274 19.978 1.00 24.90 O ATOM 127 CB TYR A 13 -18.994 -3.364 19.820 1.00 23.45 C ATOM 128 CG TYR A 13 -19.089 -2.684 18.475 1.00 24.98 C ATOM 129 CD1 TYR A 13 -19.597 -3.356 17.371 1.00 23.66 C ATOM 130 CD2 TYR A 13 -18.699 -1.361 18.316 1.00 26.24 C ATOM 131 CE1 TYR A 13 -19.707 -2.729 16.143 1.00 25.10 C ATOM 132 CE2 TYR A 13 -18.808 -0.725 17.095 1.00 26.52 C ATOM 133 CZ TYR A 13 -19.308 -1.415 16.010 1.00 26.72 C ATOM 134 OH TYR A 13 -19.413 -0.782 14.792 1.00 27.20 O ATOM 135 HH TYR A 13 -20.011 0.002 14.879 1.00 0.00 H ATOM 136 H TYR A 13 -21.893 -3.636 19.168 1.00 0.00 H ATOM 137 N THR A 14 -20.139 -1.192 21.789 1.00 26.92 N ATOM 138 CA THR A 14 -20.124 0.255 21.905 1.00 30.03 C ATOM 139 C THR A 14 -18.670 0.664 22.070 1.00 32.20 C ATOM 140 O THR A 14 -17.949 0.091 22.891 1.00 30.89 O ATOM 141 CB THR A 14 -20.963 0.762 23.091 1.00 32.22 C ATOM 142 OG1 THR A 14 -22.351 0.526 22.830 1.00 32.64 O ATOM 143 CG2 THR A 14 -20.750 2.260 23.301 1.00 36.50 C ATOM 144 HG1 THR A 14 -22.617 1.008 22.007 1.00 0.00 H ATOM 145 H THR A 14 -19.695 -1.759 22.539 1.00 0.00 H ATOM 146 N LEU A 15 -18.230 1.628 21.270 1.00 32.70 N ATOM 147 CA LEU A 15 -16.871 2.134 21.382 1.00 34.25 C ATOM 148 C LEU A 15 -16.886 3.535 21.966 1.00 35.36 C ATOM 149 O LEU A 15 -17.570 4.422 21.454 1.00 36.10 O ATOM 150 CB LEU A 15 -16.165 2.132 20.023 1.00 36.59 C ATOM 151 CG LEU A 15 -14.848 2.912 19.950 1.00 40.89 C ATOM 152 CD1 LEU A 15 -13.809 2.355 20.914 1.00 41.51 C ATOM 153 CD2 LEU A 15 -14.305 2.922 18.531 1.00 41.59 C ATOM 154 H LEU A 15 -18.867 2.028 20.552 1.00 0.00 H ATOM 155 N GLN A 16 -16.141 3.717 23.053 1.00 34.47 N ATOM 156 CA GLN A 16 -15.967 5.029 23.664 1.00 36.36 C ATOM 157 C GLN A 16 -14.509 5.456 23.595 1.00 36.35 C ATOM 158 O GLN A 16 -13.606 4.634 23.740 1.00 34.99 O ATOM 159 CB GLN A 16 -16.429 5.027 25.124 1.00 37.24 C ATOM 160 CG GLN A 16 -17.931 5.106 25.328 1.00 37.90 C ATOM 161 CD GLN A 16 -18.306 5.331 26.784 1.00 39.60 C ATOM 162 OE1 GLN A 16 -19.404 5.798 27.089 1.00 41.27 O ATOM 163 NE2 GLN A 16 -17.392 5.000 27.690 1.00 38.91 N ATOM 164 HE22 GLN A 16 -16.477 4.609 27.387 1.00 0.00 H ATOM 165 HE21 GLN A 16 -17.591 5.132 28.702 1.00 0.00 H ATOM 166 H GLN A 16 -15.667 2.896 23.481 1.00 0.00 H ATOM 167 N VAL A 17 -14.283 6.743 23.368 1.00 32.68 N ATOM 168 CA VAL A 17 -12.953 7.318 23.513 1.00 35.94 C ATOM 169 C VAL A 17 -13.068 8.557 24.375 1.00 37.24 C ATOM 170 O VAL A 17 -13.810 9.481 24.043 1.00 38.58 O ATOM 171 CB VAL A 17 -12.308 7.688 22.162 1.00 35.28 C ATOM 172 CG1 VAL A 17 -10.982 8.390 22.395 1.00 37.77 C ATOM 173 CG2 VAL A 17 -12.108 6.447 21.314 1.00 33.95 C ATOM 174 H VAL A 17 -15.073 7.355 23.080 1.00 0.00 H ATOM 175 N GLU A 18 -12.340 8.560 25.487 1.00 38.21 N ATOM 176 CA GLU A 18 -12.430 9.634 26.467 1.00 40.84 C ATOM 177 C GLU A 18 -13.884 9.912 26.860 1.00 40.70 C ATOM 178 O GLU A 18 -14.309 11.060 26.972 1.00 43.03 O ATOM 179 CB GLU A 18 -11.739 10.896 25.940 1.00 46.22 C ATOM 180 CG GLU A 18 -10.230 10.713 25.785 1.00 49.92 C ATOM 181 CD GLU A 18 -9.500 11.998 25.463 1.00 56.08 C ATOM 182 OE1 GLU A 18 -10.009 12.784 24.639 1.00 58.29 O ATOM 183 OE2 GLU A 18 -8.413 12.222 26.037 1.00 58.93 O ATOM 184 H GLU A 18 -11.686 7.771 25.663 1.00 0.00 H ATOM 185 N GLY A 19 -14.641 8.835 27.055 1.00 38.19 N ATOM 186 CA GLY A 19 -15.981 8.915 27.611 1.00 38.12 C ATOM 187 C GLY A 19 -17.092 9.305 26.653 1.00 41.58 C ATOM 188 O GLY A 19 -18.232 9.512 27.072 1.00 42.01 O ATOM 189 H GLY A 19 -14.259 7.902 26.800 1.00 0.00 H ATOM 190 N GLU A 20 -16.766 9.412 25.370 1.00 41.31 N ATOM 191 CA GLU A 20 -17.752 9.785 24.365 1.00 44.12 C ATOM 192 C GLU A 20 -18.022 8.621 23.423 1.00 39.96 C ATOM 193 O GLU A 20 -17.101 8.085 22.809 1.00 36.87 O ATOM 194 CB GLU A 20 -17.283 11.008 23.570 1.00 49.49 C ATOM 195 CG GLU A 20 -17.171 12.283 24.393 1.00 56.28 C ATOM 196 CD GLU A 20 -18.517 12.775 24.896 1.00 60.33 C ATOM 197 OE1 GLU A 20 -19.352 13.181 24.061 1.00 62.42 O ATOM 198 OE2 GLU A 20 -18.742 12.754 26.126 1.00 61.95 O ATOM 199 H GLU A 20 -15.786 9.225 25.077 1.00 0.00 H ATOM 200 N VAL A 21 -19.287 8.226 23.318 1.00 41.30 N ATOM 201 CA VAL A 21 -19.664 7.172 22.386 1.00 42.36 C ATOM 202 C VAL A 21 -19.361 7.621 20.964 1.00 45.51 C ATOM 203 O VAL A 21 -19.959 8.571 20.453 1.00 47.28 O ATOM 204 CB VAL A 21 -21.149 6.795 22.504 1.00 42.81 C ATOM 205 CG1 VAL A 21 -21.529 5.804 21.410 1.00 40.97 C ATOM 206 CG2 VAL A 21 -21.437 6.210 23.877 1.00 42.69 C ATOM 207 H VAL A 21 -20.016 8.675 23.908 1.00 0.00 H ATOM 208 N LEU A 22 -18.405 6.938 20.347 1.00 46.05 N ATOM 209 CA LEU A 22 -17.961 7.248 19.001 1.00 50.64 C ATOM 210 C LEU A 22 -18.825 6.506 17.994 1.00 49.80 C ATOM 211 O LEU A 22 -19.357 7.089 17.049 1.00 49.48 O ATOM 212 CB LEU A 22 -16.488 6.857 18.835 1.00 53.05 C ATOM 213 CG LEU A 22 -15.621 7.461 17.727 1.00 58.02 C ATOM 214 CD1 LEU A 22 -14.170 7.043 17.934 1.00 58.26 C ATOM 215 CD2 LEU A 22 -16.095 7.062 16.335 1.00 60.21 C ATOM 216 H LEU A 22 -17.955 6.147 20.850 1.00 0.00 H ATOM 217 N ASP A 23 -18.946 5.204 18.211 1.00 47.78 N ATOM 218 CA ASP A 23 -19.670 4.334 17.303 1.00 47.42 C ATOM 219 C ASP A 23 -20.176 3.117 18.052 1.00 46.24 C ATOM 220 O ASP A 23 -19.501 2.601 18.945 1.00 46.86 O ATOM 221 CB ASP A 23 -18.775 3.896 16.144 1.00 47.02 C ATOM 222 CG ASP A 23 -19.485 2.971 15.177 1.00 46.07 C ATOM 223 OD1 ASP A 23 -20.598 3.320 14.726 1.00 45.76 O ATOM 224 OD2 ASP A 23 -18.930 1.890 14.879 1.00 45.03 O ATOM 225 H ASP A 23 -18.508 4.793 19.060 1.00 0.00 H ATOM 226 N GLN A 24 -21.372 2.669 17.702 1.00 44.16 N ATOM 227 CA GLN A 24 -21.857 1.403 18.216 1.00 41.70 C ATOM 228 C GLN A 24 -22.623 0.663 17.135 1.00 35.55 C ATOM 229 O GLN A 24 -23.003 1.239 16.115 1.00 33.78 O ATOM 230 CB GLN A 24 -22.717 1.610 19.467 1.00 46.32 C ATOM 231 CG GLN A 24 -23.886 2.543 19.311 1.00 52.39 C ATOM 232 CD GLN A 24 -24.478 2.921 20.654 1.00 55.75 C ATOM 233 OE1 GLN A 24 -23.935 2.571 21.702 1.00 56.86 O ATOM 234 NE2 GLN A 24 -25.594 3.638 20.633 1.00 58.34 N ATOM 235 HE22 GLN A 24 -26.019 3.912 19.724 1.00 0.00 H ATOM 236 HE21 GLN A 24 -26.044 3.926 21.525 1.00 0.00 H ATOM 237 H GLN A 24 -21.966 3.227 17.056 1.00 0.00 H ATOM 238 N GLY A 25 -22.825 -0.627 17.354 1.00 30.48 N ATOM 239 CA GLY A 25 -23.527 -1.437 16.385 1.00 29.01 C ATOM 240 C GLY A 25 -23.244 -2.909 16.553 1.00 25.87 C ATOM 241 O GLY A 25 -22.925 -3.380 17.644 1.00 23.48 O ATOM 242 H GLY A 25 -22.475 -1.061 18.232 1.00 0.00 H ATOM 243 N GLU A 26 -23.366 -3.630 15.449 1.00 24.93 N ATOM 244 CA GLU A 26 -23.183 -5.064 15.427 1.00 25.22 C ATOM 245 C GLU A 26 -22.489 -5.413 14.121 1.00 21.51 C ATOM 246 O GLU A 26 -22.809 -4.851 13.078 1.00 21.36 O ATOM 247 CB GLU A 26 -24.528 -5.783 15.550 1.00 31.46 C ATOM 248 CG GLU A 26 -24.468 -7.296 15.402 1.00 37.09 C ATOM 249 CD GLU A 26 -25.842 -7.933 15.536 1.00 45.69 C ATOM 250 OE1 GLU A 26 -26.845 -7.195 15.463 1.00 54.35 O ATOM 251 OE2 GLU A 26 -25.923 -9.163 15.723 1.00 45.19 O ATOM 252 H GLU A 26 -23.603 -3.144 14.561 1.00 0.00 H ATOM 253 N LEU A 27 -21.513 -6.307 14.183 1.00 17.38 N ATOM 254 CA LEU A 27 -20.806 -6.714 12.983 1.00 18.76 C ATOM 255 C LEU A 27 -20.319 -8.134 13.155 1.00 16.41 C ATOM 256 O LEU A 27 -20.231 -8.636 14.278 1.00 17.20 O ATOM 257 CB LEU A 27 -19.636 -5.765 12.680 1.00 20.90 C ATOM 258 CG LEU A 27 -18.478 -5.600 13.676 1.00 20.66 C ATOM 259 CD1 LEU A 27 -17.449 -6.722 13.569 1.00 20.75 C ATOM 260 CD2 LEU A 27 -17.800 -4.242 13.493 1.00 22.64 C ATOM 261 H LEU A 27 -21.251 -6.721 15.100 1.00 0.00 H ATOM 262 N SER A 28 -20.002 -8.775 12.036 1.00 15.71 N ATOM 263 CA SER A 28 -19.403 -10.099 12.052 1.00 17.48 C ATOM 264 C SER A 28 -18.046 -10.032 11.371 1.00 19.19 C ATOM 265 O SER A 28 -17.872 -9.295 10.402 1.00 20.09 O ATOM 266 CB SER A 28 -20.312 -11.121 11.360 1.00 18.21 C ATOM 267 OG SER A 28 -21.563 -11.208 12.024 1.00 19.46 O ATOM 268 HG SER A 28 -22.006 -10.323 12.009 1.00 0.00 H ATOM 269 H SER A 28 -20.188 -8.316 11.121 1.00 0.00 H ATOM 270 N TYR A 29 -17.083 -10.788 11.883 1.00 16.74 N ATOM 271 CA TYR A 29 -15.738 -10.761 11.324 1.00 16.01 C ATOM 272 C TYR A 29 -15.123 -12.154 11.387 1.00 15.57 C ATOM 273 O TYR A 29 -15.528 -12.982 12.199 1.00 16.64 O ATOM 274 CB TYR A 29 -14.855 -9.748 12.075 1.00 16.29 C ATOM 275 CG TYR A 29 -14.435 -10.245 13.440 1.00 16.16 C ATOM 276 CD1 TYR A 29 -15.309 -10.193 14.522 1.00 15.92 C ATOM 277 CD2 TYR A 29 -13.174 -10.788 13.643 1.00 16.05 C ATOM 278 CE1 TYR A 29 -14.935 -10.672 15.770 1.00 15.54 C ATOM 279 CE2 TYR A 29 -12.791 -11.267 14.884 1.00 15.48 C ATOM 280 CZ TYR A 29 -13.675 -11.213 15.939 1.00 16.22 C ATOM 281 OH TYR A 29 -13.282 -11.692 17.169 1.00 18.44 O ATOM 282 HH TYR A 29 -13.050 -12.651 17.090 1.00 0.00 H ATOM 283 H TYR A 29 -17.291 -11.407 12.693 1.00 0.00 H ATOM 284 N LEU A 30 -14.153 -12.410 10.518 1.00 16.08 N ATOM 285 CA LEU A 30 -13.402 -13.656 10.552 1.00 16.90 C ATOM 286 C LEU A 30 -12.188 -13.493 11.464 1.00 17.17 C ATOM 287 O LEU A 30 -11.300 -12.684 11.189 1.00 16.84 O ATOM 288 CB LEU A 30 -12.970 -14.066 9.138 1.00 17.04 C ATOM 289 CG LEU A 30 -12.135 -15.344 8.990 1.00 17.89 C ATOM 290 CD1 LEU A 30 -12.941 -16.570 9.404 1.00 17.18 C ATOM 291 CD2 LEU A 30 -11.640 -15.489 7.549 1.00 17.91 C ATOM 292 H LEU A 30 -13.923 -11.701 9.793 1.00 0.00 H ATOM 293 N HIS A 31 -12.158 -14.265 12.547 1.00 16.94 N ATOM 294 CA HIS A 31 -11.123 -14.143 13.579 1.00 16.78 C ATOM 295 C HIS A 31 -9.793 -14.749 13.136 1.00 18.80 C ATOM 296 O HIS A 31 -9.759 -15.826 12.537 1.00 20.26 O ATOM 297 CB HIS A 31 -11.600 -14.815 14.874 1.00 16.25 C ATOM 298 CG HIS A 31 -10.763 -14.497 16.081 1.00 17.26 C ATOM 299 ND1 HIS A 31 -11.098 -13.503 16.973 1.00 17.35 N ATOM 300 CD2 HIS A 31 -9.624 -15.061 16.550 1.00 17.00 C ATOM 301 CE1 HIS A 31 -10.199 -13.466 17.944 1.00 18.04 C ATOM 302 NE2 HIS A 31 -9.291 -14.393 17.706 1.00 18.62 N ATOM 303 H HIS A 31 -12.899 -14.985 12.667 1.00 0.00 H ATOM 304 N GLY A 32 -8.702 -14.052 13.433 1.00 19.30 N ATOM 305 CA GLY A 32 -7.367 -14.561 13.163 1.00 21.14 C ATOM 306 C GLY A 32 -6.846 -14.182 11.795 1.00 20.13 C ATOM 307 O GLY A 32 -5.908 -14.797 11.290 1.00 21.92 O ATOM 308 H GLY A 32 -8.806 -13.115 13.872 1.00 0.00 H ATOM 309 N HIS A 33 -7.453 -13.170 11.183 1.00 18.03 N ATOM 310 CA HIS A 33 -7.034 -12.758 9.848 1.00 22.03 C ATOM 311 C HIS A 33 -6.737 -11.259 9.762 1.00 23.55 C ATOM 312 O HIS A 33 -6.759 -10.675 8.678 1.00 24.21 O ATOM 313 CB HIS A 33 -8.102 -13.167 8.827 1.00 21.56 C ATOM 314 CG HIS A 33 -8.162 -14.647 8.590 1.00 21.69 C ATOM 315 ND1 HIS A 33 -7.733 -15.229 7.418 1.00 21.55 N ATOM 316 CD2 HIS A 33 -8.578 -15.662 9.384 1.00 18.85 C ATOM 317 CE1 HIS A 33 -7.892 -16.539 7.494 1.00 21.75 C ATOM 318 NE2 HIS A 33 -8.403 -16.829 8.676 1.00 20.12 N ATOM 319 H HIS A 33 -8.231 -12.669 11.659 1.00 0.00 H ATOM 320 N ARG A 34 -6.441 -10.660 10.912 1.00 25.44 N ATOM 321 CA ARG A 34 -6.157 -9.227 11.017 1.00 28.53 C ATOM 322 C ARG A 34 -7.251 -8.351 10.407 1.00 24.82 C ATOM 323 O ARG A 34 -6.953 -7.373 9.730 1.00 25.93 O ATOM 324 CB ARG A 34 -4.807 -8.897 10.360 1.00 36.13 C ATOM 325 CG ARG A 34 -3.637 -8.828 11.333 1.00 43.58 C ATOM 326 CD ARG A 34 -2.402 -8.179 10.703 1.00 50.69 C ATOM 327 NE ARG A 34 -1.572 -9.125 9.958 1.00 56.85 N ATOM 328 CZ ARG A 34 -0.477 -9.704 10.444 1.00 61.79 C ATOM 329 NH1 ARG A 34 -0.077 -9.438 11.680 1.00 63.16 N ATOM 330 NH2 ARG A 34 0.221 -10.550 9.696 1.00 64.10 N ATOM 331 HE ARG A 34 -1.856 -9.360 8.986 1.00 0.00 H ATOM 332 HH12 ARG A 34 0.779 -9.891 12.058 1.00 0.00 H ATOM 333 HH11 ARG A 34 -0.619 -8.776 12.271 1.00 0.00 H ATOM 334 HH22 ARG A 34 1.076 -11.000 10.080 1.00 0.00 H ATOM 335 HH21 ARG A 34 -0.087 -10.763 8.726 1.00 0.00 H ATOM 336 H ARG A 34 -6.410 -11.236 11.777 1.00 0.00 H ATOM 337 N ASN A 35 -8.513 -8.698 10.649 1.00 21.49 N ATOM 338 CA ASN A 35 -9.624 -7.933 10.083 1.00 20.94 C ATOM 339 C ASN A 35 -10.268 -6.985 11.095 1.00 22.28 C ATOM 340 O ASN A 35 -11.159 -6.209 10.748 1.00 22.99 O ATOM 341 CB ASN A 35 -10.686 -8.874 9.508 1.00 19.83 C ATOM 342 CG ASN A 35 -10.183 -9.649 8.305 1.00 21.83 C ATOM 343 OD1 ASN A 35 -9.142 -9.320 7.729 1.00 21.42 O ATOM 344 ND2 ASN A 35 -10.918 -10.684 7.924 1.00 22.08 N ATOM 345 HD22 ASN A 35 -11.788 -10.922 8.441 1.00 0.00 H ATOM 346 HD21 ASN A 35 -10.625 -11.258 7.108 1.00 0.00 H ATOM 347 H ASN A 35 -8.712 -9.524 11.249 1.00 0.00 H ATOM 348 N LEU A 36 -9.813 -7.058 12.342 1.00 23.05 N ATOM 349 CA LEU A 36 -10.246 -6.128 13.387 1.00 24.22 C ATOM 350 C LEU A 36 -9.070 -5.364 13.964 1.00 25.94 C ATOM 351 O LEU A 36 -7.924 -5.781 13.815 1.00 23.91 O ATOM 352 CB LEU A 36 -10.946 -6.863 14.533 1.00 23.71 C ATOM 353 CG LEU A 36 -12.381 -7.366 14.465 1.00 25.02 C ATOM 354 CD1 LEU A 36 -12.824 -7.706 15.880 1.00 26.62 C ATOM 355 CD2 LEU A 36 -13.304 -6.341 13.842 1.00 24.83 C ATOM 356 H LEU A 36 -9.126 -7.801 12.584 1.00 0.00 H ATOM 357 N ILE A 37 -9.367 -4.250 14.631 1.00 28.31 N ATOM 358 CA ILE A 37 -8.424 -3.620 15.549 1.00 32.70 C ATOM 359 C ILE A 37 -7.724 -4.686 16.379 1.00 32.41 C ATOM 360 O ILE A 37 -8.383 -5.439 17.089 1.00 32.37 O ATOM 361 CB ILE A 37 -9.134 -2.646 16.501 1.00 36.47 C ATOM 362 CG1 ILE A 37 -9.770 -1.496 15.725 1.00 39.23 C ATOM 363 CG2 ILE A 37 -8.166 -2.124 17.548 1.00 38.46 C ATOM 364 CD1 ILE A 37 -10.485 -0.500 16.614 1.00 41.63 C ATOM 365 H ILE A 37 -10.302 -3.815 14.493 1.00 0.00 H ATOM 366 N PRO A 38 -6.391 -4.764 16.277 1.00 35.16 N ATOM 367 CA PRO A 38 -5.594 -5.842 16.883 1.00 34.97 C ATOM 368 C PRO A 38 -5.893 -6.109 18.363 1.00 31.65 C ATOM 369 O PRO A 38 -6.116 -7.260 18.741 1.00 30.05 O ATOM 370 CB PRO A 38 -4.160 -5.345 16.704 1.00 38.04 C ATOM 371 CG PRO A 38 -4.219 -4.521 15.462 1.00 38.52 C ATOM 372 CD PRO A 38 -5.555 -3.830 15.502 1.00 36.54 C ATOM 373 N GLY A 39 -5.897 -5.064 19.183 1.00 31.06 N ATOM 374 CA GLY A 39 -6.157 -5.222 20.602 1.00 29.87 C ATOM 375 C GLY A 39 -7.545 -5.752 20.913 1.00 29.05 C ATOM 376 O GLY A 39 -7.732 -6.478 21.888 1.00 29.42 O ATOM 377 H GLY A 39 -5.710 -4.115 18.801 1.00 0.00 H ATOM 378 N LEU A 40 -8.524 -5.392 20.088 1.00 26.34 N ATOM 379 CA LEU A 40 -9.891 -5.857 20.298 1.00 26.12 C ATOM 380 C LEU A 40 -9.975 -7.358 20.074 1.00 24.66 C ATOM 381 O LEU A 40 -10.573 -8.082 20.864 1.00 22.64 O ATOM 382 CB LEU A 40 -10.871 -5.134 19.371 1.00 25.79 C ATOM 383 CG LEU A 40 -12.328 -5.598 19.477 1.00 24.29 C ATOM 384 CD1 LEU A 40 -12.818 -5.521 20.924 1.00 24.14 C ATOM 385 CD2 LEU A 40 -13.220 -4.774 18.563 1.00 22.64 C ATOM 386 H LEU A 40 -8.312 -4.770 19.282 1.00 0.00 H ATOM 387 N GLU A 41 -9.364 -7.821 18.989 1.00 25.80 N ATOM 388 CA GLU A 41 -9.376 -9.235 18.657 1.00 23.02 C ATOM 389 C GLU A 41 -8.688 -10.045 19.757 1.00 21.46 C ATOM 390 O GLU A 41 -9.164 -11.112 20.148 1.00 19.90 O ATOM 391 CB GLU A 41 -8.704 -9.460 17.299 1.00 26.04 C ATOM 392 CG GLU A 41 -8.638 -10.903 16.888 1.00 25.39 C ATOM 393 CD GLU A 41 -8.572 -11.107 15.383 1.00 27.97 C ATOM 394 OE1 GLU A 41 -9.022 -10.227 14.617 1.00 28.36 O ATOM 395 OE2 GLU A 41 -8.068 -12.169 14.970 1.00 28.89 O ATOM 396 H GLU A 41 -8.866 -7.156 18.363 1.00 0.00 H ATOM 397 N GLU A 42 -7.584 -9.520 20.277 1.00 23.75 N ATOM 398 CA GLU A 42 -6.897 -10.162 21.393 1.00 28.14 C ATOM 399 C GLU A 42 -7.820 -10.294 22.614 1.00 25.17 C ATOM 400 O GLU A 42 -7.793 -11.305 23.313 1.00 25.09 O ATOM 401 CB GLU A 42 -5.634 -9.383 21.763 1.00 34.04 C ATOM 402 CG GLU A 42 -4.828 -10.003 22.896 1.00 39.83 C ATOM 403 CD GLU A 42 -3.525 -9.263 23.169 1.00 47.56 C ATOM 404 OE1 GLU A 42 -3.227 -8.290 22.443 1.00 52.85 O ATOM 405 OE2 GLU A 42 -2.799 -9.654 24.109 1.00 49.31 O ATOM 406 H GLU A 42 -7.203 -8.637 19.882 1.00 0.00 H ATOM 407 N ALA A 43 -8.644 -9.278 22.855 1.00 22.49 N ATOM 408 CA ALA A 43 -9.571 -9.297 23.990 1.00 22.44 C ATOM 409 C ALA A 43 -10.717 -10.281 23.774 1.00 20.48 C ATOM 410 O ALA A 43 -11.279 -10.811 24.734 1.00 21.95 O ATOM 411 CB ALA A 43 -10.122 -7.896 24.245 1.00 23.42 C ATOM 412 H ALA A 43 -8.630 -8.452 22.224 1.00 0.00 H ATOM 413 N LEU A 44 -11.056 -10.522 22.509 1.00 18.33 N ATOM 414 CA LEU A 44 -12.144 -11.435 22.146 1.00 18.17 C ATOM 415 C LEU A 44 -11.716 -12.900 22.168 1.00 20.26 C ATOM 416 O LEU A 44 -12.552 -13.785 22.310 1.00 19.52 O ATOM 417 CB LEU A 44 -12.692 -11.081 20.759 1.00 16.24 C ATOM 418 CG LEU A 44 -13.725 -9.953 20.759 1.00 17.77 C ATOM 419 CD1 LEU A 44 -13.759 -9.217 19.419 1.00 16.72 C ATOM 420 CD2 LEU A 44 -15.096 -10.525 21.099 1.00 17.36 C ATOM 421 H LEU A 44 -10.529 -10.045 21.750 1.00 0.00 H ATOM 422 N GLU A 45 -10.416 -13.143 22.019 1.00 21.47 N ATOM 423 CA GLU A 45 -9.868 -14.499 21.975 1.00 24.01 C ATOM 424 C GLU A 45 -10.324 -15.378 23.140 1.00 23.23 C ATOM 425 O GLU A 45 -10.109 -15.045 24.303 1.00 22.24 O ATOM 426 CB GLU A 45 -8.337 -14.446 21.960 1.00 29.03 C ATOM 427 CG GLU A 45 -7.678 -15.814 21.901 1.00 33.07 C ATOM 428 CD GLU A 45 -7.800 -16.447 20.533 1.00 37.39 C ATOM 429 OE1 GLU A 45 -7.817 -15.697 19.535 1.00 42.16 O ATOM 430 OE2 GLU A 45 -7.883 -17.689 20.454 1.00 39.94 O ATOM 431 H GLU A 45 -9.764 -12.338 21.930 1.00 0.00 H ATOM 432 N GLY A 46 -10.962 -16.500 22.825 1.00 23.14 N ATOM 433 CA GLY A 46 -11.368 -17.444 23.850 1.00 24.71 C ATOM 434 C GLY A 46 -12.682 -17.141 24.552 1.00 24.21 C ATOM 435 O GLY A 46 -13.096 -17.900 25.428 1.00 26.31 O ATOM 436 H GLY A 46 -11.174 -16.705 21.828 1.00 0.00 H ATOM 437 N ARG A 47 -13.338 -16.044 24.178 1.00 22.20 N ATOM 438 CA ARG A 47 -14.635 -15.692 24.763 1.00 22.49 C ATOM 439 C ARG A 47 -15.720 -16.661 24.306 1.00 23.12 C ATOM 440 O ARG A 47 -15.724 -17.101 23.158 1.00 20.23 O ATOM 441 CB ARG A 47 -15.045 -14.258 24.391 1.00 21.87 C ATOM 442 CG ARG A 47 -14.082 -13.159 24.834 1.00 24.20 C ATOM 443 CD ARG A 47 -14.176 -12.851 26.309 1.00 25.59 C ATOM 444 NE ARG A 47 -13.257 -11.782 26.687 1.00 26.27 N ATOM 445 CZ ARG A 47 -13.211 -11.220 27.893 1.00 28.32 C ATOM 446 NH1 ARG A 47 -14.039 -11.620 28.849 1.00 28.70 N ATOM 447 NH2 ARG A 47 -12.336 -10.255 28.140 1.00 30.22 N ATOM 448 HE ARG A 47 -12.593 -11.436 25.965 1.00 0.00 H ATOM 449 HH12 ARG A 47 -13.999 -11.178 29.790 1.00 0.00 H ATOM 450 HH11 ARG A 47 -14.728 -12.376 28.658 1.00 0.00 H ATOM 451 HH22 ARG A 47 -12.299 -9.815 29.082 1.00 0.00 H ATOM 452 HH21 ARG A 47 -11.687 -9.938 27.392 1.00 0.00 H ATOM 453 H ARG A 47 -12.921 -15.424 23.455 1.00 0.00 H ATOM 454 N GLU A 48 -16.639 -16.981 25.209 1.00 24.71 N ATOM 455 CA GLU A 48 -17.774 -17.836 24.884 1.00 27.69 C ATOM 456 C GLU A 48 -18.887 -17.018 24.248 1.00 23.67 C ATOM 457 O GLU A 48 -19.060 -15.843 24.569 1.00 23.57 O ATOM 458 CB GLU A 48 -18.308 -18.534 26.138 1.00 34.71 C ATOM 459 CG GLU A 48 -17.310 -19.429 26.843 1.00 41.20 C ATOM 460 CD GLU A 48 -17.220 -20.807 26.219 1.00 47.92 C ATOM 461 OE1 GLU A 48 -17.999 -21.091 25.282 1.00 51.96 O ATOM 462 OE2 GLU A 48 -16.371 -21.608 26.665 1.00 51.05 O ATOM 463 H GLU A 48 -16.546 -16.611 26.177 1.00 0.00 H ATOM 464 N GLU A 49 -19.646 -17.644 23.358 1.00 20.29 N ATOM 465 CA GLU A 49 -20.859 -17.032 22.836 1.00 20.18 C ATOM 466 C GLU A 49 -21.750 -16.635 24.015 1.00 19.37 C ATOM 467 O GLU A 49 -21.932 -17.412 24.951 1.00 20.10 O ATOM 468 CB GLU A 49 -21.585 -17.996 21.888 1.00 21.34 C ATOM 469 CG GLU A 49 -22.781 -17.405 21.159 1.00 23.30 C ATOM 470 CD GLU A 49 -23.451 -18.403 20.221 1.00 24.30 C ATOM 471 OE1 GLU A 49 -24.567 -18.855 20.538 1.00 27.16 O ATOM 472 OE2 GLU A 49 -22.869 -18.734 19.166 1.00 19.06 O ATOM 473 H GLU A 49 -19.369 -18.590 23.027 1.00 0.00 H ATOM 474 N GLY A 50 -22.267 -15.411 23.993 1.00 17.29 N ATOM 475 CA GLY A 50 -23.094 -14.927 25.085 1.00 18.12 C ATOM 476 C GLY A 50 -22.370 -14.061 26.105 1.00 18.76 C ATOM 477 O GLY A 50 -23.015 -13.416 26.936 1.00 18.58 O ATOM 478 H GLY A 50 -22.077 -14.790 23.181 1.00 0.00 H ATOM 479 N GLU A 51 -21.037 -14.052 26.063 1.00 15.94 N ATOM 480 CA GLU A 51 -20.247 -13.273 27.025 1.00 18.35 C ATOM 481 C GLU A 51 -20.370 -11.777 26.786 1.00 18.02 C ATOM 482 O GLU A 51 -20.397 -11.319 25.642 1.00 18.20 O ATOM 483 CB GLU A 51 -18.763 -13.662 26.969 1.00 20.98 C ATOM 484 CG GLU A 51 -18.347 -14.779 27.913 1.00 25.87 C ATOM 485 CD GLU A 51 -16.834 -14.869 28.063 1.00 27.06 C ATOM 486 OE1 GLU A 51 -16.252 -15.881 27.629 1.00 26.95 O ATOM 487 OE2 GLU A 51 -16.229 -13.926 28.612 1.00 29.57 O ATOM 488 H GLU A 51 -20.547 -14.608 25.334 1.00 0.00 H ATOM 489 N ALA A 52 -20.448 -11.018 27.872 1.00 18.66 N ATOM 490 CA ALA A 52 -20.422 -9.560 27.796 1.00 20.88 C ATOM 491 C ALA A 52 -19.216 -9.055 28.574 1.00 22.49 C ATOM 492 O ALA A 52 -18.985 -9.478 29.703 1.00 23.50 O ATOM 493 CB ALA A 52 -21.711 -8.962 28.349 1.00 21.58 C ATOM 494 H ALA A 52 -20.530 -11.474 28.803 1.00 0.00 H ATOM 495 N PHE A 53 -18.444 -8.152 27.984 1.00 20.54 N ATOM 496 CA PHE A 53 -17.224 -7.712 28.643 1.00 21.74 C ATOM 497 C PHE A 53 -16.778 -6.340 28.169 1.00 20.03 C ATOM 498 O PHE A 53 -17.215 -5.853 27.125 1.00 18.57 O ATOM 499 CB PHE A 53 -16.104 -8.733 28.417 1.00 22.13 C ATOM 500 CG PHE A 53 -15.655 -8.832 26.985 1.00 22.09 C ATOM 501 CD1 PHE A 53 -16.327 -9.649 26.085 1.00 20.01 C ATOM 502 CD2 PHE A 53 -14.559 -8.110 26.537 1.00 22.35 C ATOM 503 CE1 PHE A 53 -15.915 -9.738 24.768 1.00 19.32 C ATOM 504 CE2 PHE A 53 -14.145 -8.193 25.220 1.00 22.44 C ATOM 505 CZ PHE A 53 -14.823 -9.009 24.336 1.00 21.67 C ATOM 506 H PHE A 53 -18.709 -7.761 27.057 1.00 0.00 H ATOM 507 N GLN A 54 -15.909 -5.720 28.957 1.00 20.66 N ATOM 508 CA GLN A 54 -15.303 -4.448 28.593 1.00 23.81 C ATOM 509 C GLN A 54 -13.843 -4.674 28.226 1.00 26.78 C ATOM 510 O GLN A 54 -13.163 -5.486 28.848 1.00 27.44 O ATOM 511 CB GLN A 54 -15.414 -3.435 29.739 1.00 28.30 C ATOM 512 CG GLN A 54 -14.811 -2.072 29.418 1.00 31.57 C ATOM 513 CD GLN A 54 -14.985 -1.064 30.542 1.00 35.13 C ATOM 514 OE1 GLN A 54 -14.918 -1.412 31.721 1.00 35.95 O ATOM 515 NE2 GLN A 54 -15.215 0.194 30.179 1.00 36.58 N ATOM 516 HE22 GLN A 54 -15.264 0.444 29.171 1.00 0.00 H ATOM 517 HE21 GLN A 54 -15.346 0.929 30.903 1.00 0.00 H ATOM 518 H GLN A 54 -15.652 -6.158 29.865 1.00 0.00 H ATOM 519 N ALA A 55 -13.363 -3.961 27.217 1.00 27.62 N ATOM 520 CA ALA A 55 -11.963 -4.061 26.843 1.00 27.84 C ATOM 521 C ALA A 55 -11.344 -2.686 26.641 1.00 28.72 C ATOM 522 O ALA A 55 -11.855 -1.872 25.875 1.00 29.60 O ATOM 523 CB ALA A 55 -11.811 -4.901 25.585 1.00 26.04 C ATOM 524 H ALA A 55 -13.994 -3.325 26.689 1.00 0.00 H ATOM 525 N HIS A 56 -10.245 -2.435 27.345 1.00 29.85 N ATOM 526 CA HIS A 56 -9.436 -1.247 27.123 1.00 32.09 C ATOM 527 C HIS A 56 -8.326 -1.576 26.130 1.00 34.44 C ATOM 528 O HIS A 56 -7.494 -2.442 26.397 1.00 33.61 O ATOM 529 CB HIS A 56 -8.830 -0.745 28.433 1.00 32.44 C ATOM 530 CG HIS A 56 -9.832 -0.167 29.381 1.00 32.27 C ATOM 531 ND1 HIS A 56 -11.149 0.046 29.038 1.00 31.31 N ATOM 532 CD2 HIS A 56 -9.704 0.250 30.663 1.00 32.88 C ATOM 533 CE1 HIS A 56 -11.792 0.565 30.069 1.00 31.01 C ATOM 534 NE2 HIS A 56 -10.937 0.700 31.066 1.00 33.43 N ATOM 535 H HIS A 56 -9.954 -3.111 28.080 1.00 0.00 H ATOM 536 N VAL A 57 -8.314 -0.891 24.991 1.00 34.50 N ATOM 537 CA VAL A 57 -7.266 -1.102 23.999 1.00 35.11 C ATOM 538 C VAL A 57 -6.375 0.131 23.874 1.00 36.62 C ATOM 539 O VAL A 57 -6.802 1.162 23.356 1.00 36.61 O ATOM 540 CB VAL A 57 -7.849 -1.445 22.619 1.00 34.63 C ATOM 541 CG1 VAL A 57 -6.729 -1.664 21.615 1.00 36.86 C ATOM 542 CG2 VAL A 57 -8.742 -2.684 22.707 1.00 33.23 C ATOM 543 H VAL A 57 -9.063 -0.194 24.804 1.00 0.00 H ATOM 544 N PRO A 58 -5.131 0.030 24.362 1.00 38.66 N ATOM 545 CA PRO A 58 -4.178 1.140 24.245 1.00 42.42 C ATOM 546 C PRO A 58 -3.854 1.417 22.782 1.00 44.12 C ATOM 547 O PRO A 58 -3.958 0.507 21.962 1.00 41.01 O ATOM 548 CB PRO A 58 -2.949 0.636 25.010 1.00 43.48 C ATOM 549 CG PRO A 58 -3.065 -0.849 24.980 1.00 41.63 C ATOM 550 CD PRO A 58 -4.535 -1.154 25.005 1.00 38.83 C ATOM 551 N ALA A 59 -3.478 2.651 22.464 1.00 49.06 N ATOM 552 CA ALA A 59 -3.270 3.063 21.075 1.00 52.96 C ATOM 553 C ALA A 59 -2.284 2.168 20.324 1.00 56.20 C ATOM 554 O ALA A 59 -2.402 1.994 19.112 1.00 55.47 O ATOM 555 CB ALA A 59 -2.803 4.503 21.024 1.00 56.02 C ATOM 556 H ALA A 59 -3.327 3.344 23.224 1.00 0.00 H ATOM 557 N GLU A 60 -1.328 1.589 21.047 1.00 60.98 N ATOM 558 CA GLU A 60 -0.308 0.748 20.426 1.00 63.63 C ATOM 559 C GLU A 60 -0.869 -0.582 19.920 1.00 60.83 C ATOM 560 O GLU A 60 -0.296 -1.197 19.023 1.00 62.49 O ATOM 561 CB GLU A 60 0.849 0.491 21.401 1.00 68.80 C ATOM 562 CG GLU A 60 0.478 -0.312 22.639 1.00 70.37 C ATOM 563 CD GLU A 60 0.274 0.562 23.862 1.00 73.97 C ATOM 564 OE1 GLU A 60 -0.004 1.770 23.697 1.00 76.03 O ATOM 565 OE2 GLU A 60 0.397 0.043 24.992 1.00 74.78 O ATOM 566 H GLU A 60 -1.307 1.739 22.076 1.00 0.00 H ATOM 567 N LYS A 61 -1.983 -1.030 20.490 1.00 56.74 N ATOM 568 CA LYS A 61 -2.661 -2.215 19.969 1.00 53.01 C ATOM 569 C LYS A 61 -3.818 -1.797 19.066 1.00 49.22 C ATOM 570 O LYS A 61 -4.720 -2.588 18.770 1.00 45.66 O ATOM 571 CB LYS A 61 -3.158 -3.111 21.106 1.00 51.25 C ATOM 572 CG LYS A 61 -2.043 -3.811 21.875 1.00 51.53 C ATOM 573 CD LYS A 61 -2.600 -4.804 22.888 1.00 49.56 C ATOM 574 CE LYS A 61 -1.477 -5.532 23.615 1.00 51.82 C ATOM 575 NZ LYS A 61 -1.984 -6.405 24.709 1.00 50.71 N ATOM 576 HZ1 LYS A 61 -2.496 -5.825 25.404 1.00 0.00 H ATOM 577 HZ2 LYS A 61 -2.627 -7.119 24.311 1.00 0.00 H ATOM 578 HZ3 LYS A 61 -1.182 -6.878 25.173 1.00 0.00 H ATOM 579 H LYS A 61 -2.376 -0.533 21.315 1.00 0.00 H ATOM 580 N ALA A 62 -3.779 -0.541 18.628 1.00 49.04 N ATOM 581 CA ALA A 62 -4.788 -0.010 17.722 1.00 45.73 C ATOM 582 C ALA A 62 -4.172 0.951 16.703 1.00 46.73 C ATOM 583 O ALA A 62 -3.467 0.522 15.790 1.00 47.57 O ATOM 584 CB ALA A 62 -5.892 0.679 18.505 1.00 45.15 C ATOM 585 H ALA A 62 -3.006 0.079 18.942 1.00 0.00 H ATOM 586 N TYR A 63 -4.426 2.247 16.861 1.00 47.39 N ATOM 587 CA TYR A 63 -4.046 3.210 15.828 1.00 49.77 C ATOM 588 C TYR A 63 -2.800 4.035 16.151 1.00 52.07 C ATOM 589 O TYR A 63 -2.405 4.892 15.364 1.00 53.92 O ATOM 590 CB TYR A 63 -5.227 4.139 15.528 1.00 50.54 C ATOM 591 CG TYR A 63 -6.359 3.426 14.827 1.00 49.02 C ATOM 592 CD1 TYR A 63 -6.286 3.137 13.469 1.00 49.02 C ATOM 593 CD2 TYR A 63 -7.491 3.025 15.524 1.00 46.57 C ATOM 594 CE1 TYR A 63 -7.313 2.475 12.823 1.00 46.70 C ATOM 595 CE2 TYR A 63 -8.525 2.362 14.883 1.00 45.62 C ATOM 596 CZ TYR A 63 -8.429 2.091 13.534 1.00 45.21 C ATOM 597 OH TYR A 63 -9.454 1.431 12.894 1.00 42.79 O ATOM 598 HH TYR A 63 -9.584 0.542 13.310 1.00 0.00 H ATOM 599 H TYR A 63 -4.899 2.578 17.726 1.00 0.00 H ATOM 600 N GLY A 64 -2.180 3.766 17.296 1.00 53.59 N ATOM 601 CA GLY A 64 -0.903 4.374 17.638 1.00 57.99 C ATOM 602 C GLY A 64 -0.875 5.892 17.704 1.00 60.70 C ATOM 603 O GLY A 64 -1.743 6.517 18.314 1.00 58.88 O ATOM 604 H GLY A 64 -2.620 3.103 17.966 1.00 0.00 H ATOM 605 N ALA A 65 0.133 6.485 17.067 1.00 65.06 N ATOM 606 CA ALA A 65 0.346 7.928 17.122 1.00 69.87 C ATOM 607 C ALA A 65 -0.475 8.683 16.079 1.00 73.00 C ATOM 608 O ALA A 65 -0.798 9.855 16.264 1.00 75.99 O ATOM 609 CB ALA A 65 1.826 8.245 16.952 1.00 73.33 C ATOM 610 H ALA A 65 0.790 5.901 16.512 1.00 0.00 H ATOM 611 N THR A 66 -0.804 8.011 14.980 1.00 74.37 N ATOM 612 CA THR A 66 -1.582 8.633 13.914 1.00 76.87 C ATOM 613 C THR A 66 -3.046 8.784 14.312 1.00 77.36 C ATOM 614 O THR A 66 -3.687 9.790 14.000 1.00 79.43 O ATOM 615 CB THR A 66 -1.504 7.817 12.606 1.00 76.57 C ATOM 616 OG1 THR A 66 -0.136 7.518 12.303 1.00 79.01 O ATOM 617 CG2 THR A 66 -2.124 8.593 11.449 1.00 78.44 C ATOM 618 HG1 THR A 66 -0.092 6.995 11.464 1.00 0.00 H ATOM 619 H THR A 66 -0.500 7.022 14.878 1.00 0.00 H ATOM 620 N GLY A 67 -3.569 7.784 15.014 1.00 77.18 N ATOM 621 CA GLY A 67 -4.991 7.721 15.282 1.00 77.44 C ATOM 622 C GLY A 67 -5.713 7.464 13.974 1.00 76.57 C ATOM 623 O GLY A 67 -5.229 6.706 13.132 1.00 75.18 O ATOM 624 H GLY A 67 -2.947 7.034 15.377 1.00 0.00 H ATOM 625 N HIS A 68 -6.865 8.101 13.794 1.00 76.46 N ATOM 626 CA HIS A 68 -7.606 7.996 12.543 1.00 78.29 C ATOM 627 C HIS A 68 -8.537 9.191 12.363 1.00 80.32 C ATOM 628 O HIS A 68 -8.706 10.004 13.273 1.00 82.37 O ATOM 629 CB HIS A 68 -8.402 6.689 12.496 1.00 76.47 C ATOM 630 CG HIS A 68 -9.108 6.457 11.196 1.00 78.34 C ATOM 631 ND1 HIS A 68 -10.090 5.503 11.043 1.00 76.73 N ATOM 632 CD2 HIS A 68 -8.971 7.052 9.986 1.00 81.25 C ATOM 633 CE1 HIS A 68 -10.531 5.522 9.797 1.00 77.14 C ATOM 634 NE2 HIS A 68 -9.868 6.454 9.136 1.00 79.90 N ATOM 635 H HIS A 68 -7.247 8.688 14.563 1.00 0.00 H TER 636 HIS A 68 ATOM 637 N PRO A 73 -8.219 10.096 17.389 1.00 55.95 N ATOM 638 CA PRO A 73 -7.224 10.927 18.077 1.00 60.44 C ATOM 639 C PRO A 73 -5.947 10.162 18.412 1.00 62.79 C ATOM 640 O PRO A 73 -6.011 8.983 18.751 1.00 60.61 O ATOM 641 CB PRO A 73 -7.950 11.365 19.357 1.00 59.71 C ATOM 642 CG PRO A 73 -9.054 10.369 19.534 1.00 55.42 C ATOM 643 CD PRO A 73 -9.476 10.002 18.148 1.00 53.89 C ATOM 644 HN2 PRO A 73 -7.830 9.140 17.263 1.00 0.00 H ATOM 645 HN1 PRO A 73 -8.419 10.513 16.457 1.00 0.00 H ATOM 646 N PRO A 74 -4.789 10.831 18.303 1.00 68.08 N ATOM 647 CA PRO A 74 -3.489 10.248 18.653 1.00 69.98 C ATOM 648 C PRO A 74 -3.418 9.757 20.100 1.00 70.74 C ATOM 649 O PRO A 74 -3.917 10.432 21.003 1.00 71.53 O ATOM 650 CB PRO A 74 -2.519 11.412 18.432 1.00 74.30 C ATOM 651 CG PRO A 74 -3.171 12.237 17.380 1.00 74.60 C ATOM 652 CD PRO A 74 -4.644 12.156 17.670 1.00 71.48 C ATOM 653 N HIS A 75 -2.812 8.588 20.295 1.00 71.28 N ATOM 654 CA HIS A 75 -2.528 8.034 21.620 1.00 72.87 C ATOM 655 C HIS A 75 -3.775 7.814 22.479 1.00 70.04 C ATOM 656 O HIS A 75 -3.725 7.930 23.705 1.00 71.44 O ATOM 657 CB HIS A 75 -1.543 8.939 22.366 1.00 78.11 C ATOM 658 CG HIS A 75 -0.345 9.325 21.555 1.00 82.01 C ATOM 659 ND1 HIS A 75 -0.342 10.408 20.703 1.00 84.44 N ATOM 660 CD2 HIS A 75 0.885 8.767 21.459 1.00 83.47 C ATOM 661 CE1 HIS A 75 0.841 10.505 20.121 1.00 87.04 C ATOM 662 NE2 HIS A 75 1.603 9.520 20.562 1.00 86.60 N ATOM 663 H HIS A 75 -2.525 8.038 19.460 1.00 0.00 H ATOM 664 N ALA A 76 -4.888 7.478 21.837 1.00 66.06 N ATOM 665 CA ALA A 76 -6.147 7.273 22.548 1.00 63.66 C ATOM 666 C ALA A 76 -6.294 5.845 23.069 1.00 59.46 C ATOM 667 O ALA A 76 -5.917 4.888 22.388 1.00 61.95 O ATOM 668 CB ALA A 76 -7.322 7.617 21.638 1.00 63.14 C ATOM 669 H ALA A 76 -4.862 7.358 20.804 1.00 0.00 H ATOM 670 N THR A 77 -6.834 5.704 24.278 1.00 52.85 N ATOM 671 CA THR A 77 -7.277 4.395 24.759 1.00 45.57 C ATOM 672 C THR A 77 -8.706 4.137 24.303 1.00 40.33 C ATOM 673 O THR A 77 -9.617 4.890 24.648 1.00 39.14 O ATOM 674 CB THR A 77 -7.222 4.270 26.297 1.00 42.84 C ATOM 675 OG1 THR A 77 -5.862 4.179 26.726 1.00 44.30 O ATOM 676 CG2 THR A 77 -7.952 3.011 26.749 1.00 39.49 C ATOM 677 HG1 THR A 77 -5.833 4.099 27.712 1.00 0.00 H ATOM 678 H THR A 77 -6.943 6.538 24.890 1.00 0.00 H ATOM 679 N LEU A 78 -8.896 3.072 23.530 1.00 36.95 N ATOM 680 CA LEU A 78 -10.217 2.692 23.056 1.00 35.17 C ATOM 681 C LEU A 78 -10.960 1.904 24.125 1.00 34.60 C ATOM 682 O LEU A 78 -10.451 0.907 24.645 1.00 34.11 O ATOM 683 CB LEU A 78 -10.119 1.859 21.777 1.00 35.72 C ATOM 684 CG LEU A 78 -9.273 2.432 20.640 1.00 39.03 C ATOM 685 CD1 LEU A 78 -9.394 1.548 19.412 1.00 37.34 C ATOM 686 CD2 LEU A 78 -9.679 3.858 20.321 1.00 40.88 C ATOM 687 H LEU A 78 -8.076 2.494 23.256 1.00 0.00 H ATOM 688 N ASP A 79 -12.171 2.348 24.439 1.00 33.98 N ATOM 689 CA ASP A 79 -12.967 1.733 25.493 1.00 31.29 C ATOM 690 C ASP A 79 -14.167 1.006 24.894 1.00 28.11 C ATOM 691 O ASP A 79 -15.165 1.630 24.528 1.00 27.12 O ATOM 692 CB ASP A 79 -13.405 2.803 26.498 1.00 33.23 C ATOM 693 CG ASP A 79 -14.343 2.272 27.559 1.00 32.83 C ATOM 694 OD1 ASP A 79 -14.369 1.047 27.792 1.00 31.33 O ATOM 695 OD2 ASP A 79 -15.051 3.098 28.170 1.00 37.66 O ATOM 696 H ASP A 79 -12.563 3.158 23.918 1.00 0.00 H ATOM 697 N PHE A 80 -14.051 -0.319 24.799 1.00 25.94 N ATOM 698 CA PHE A 80 -15.073 -1.166 24.195 1.00 25.40 C ATOM 699 C PHE A 80 -15.957 -1.856 25.228 1.00 24.05 C ATOM 700 O PHE A 80 -15.460 -2.431 26.194 1.00 22.83 O ATOM 701 CB PHE A 80 -14.433 -2.249 23.316 1.00 26.54 C ATOM 702 CG PHE A 80 -13.874 -1.743 22.016 1.00 28.71 C ATOM 703 CD1 PHE A 80 -14.709 -1.498 20.935 1.00 29.02 C ATOM 704 CD2 PHE A 80 -12.509 -1.549 21.862 1.00 29.95 C ATOM 705 CE1 PHE A 80 -14.196 -1.046 19.731 1.00 30.39 C ATOM 706 CE2 PHE A 80 -11.989 -1.098 20.660 1.00 31.23 C ATOM 707 CZ PHE A 80 -12.834 -0.848 19.594 1.00 31.07 C ATOM 708 H PHE A 80 -13.192 -0.769 25.173 1.00 0.00 H ATOM 709 N GLN A 81 -17.265 -1.794 25.011 1.00 23.13 N ATOM 710 CA GLN A 81 -18.200 -2.693 25.670 1.00 23.30 C ATOM 711 C GLN A 81 -18.672 -3.669 24.604 1.00 23.41 C ATOM 712 O GLN A 81 -19.199 -3.258 23.572 1.00 26.07 O ATOM 713 CB GLN A 81 -19.377 -1.939 26.292 1.00 26.82 C ATOM 714 CG GLN A 81 -20.469 -2.850 26.852 1.00 28.28 C ATOM 715 CD GLN A 81 -19.980 -3.717 28.000 1.00 27.40 C ATOM 716 OE1 GLN A 81 -19.269 -3.244 28.885 1.00 27.51 O ATOM 717 NE2 GLN A 81 -20.351 -4.998 27.982 1.00 25.80 N ATOM 718 HE22 GLN A 81 -20.954 -5.354 27.213 1.00 0.00 H ATOM 719 HE21 GLN A 81 -20.038 -5.641 28.737 1.00 0.00 H ATOM 720 H GLN A 81 -17.633 -1.081 24.349 1.00 0.00 H ATOM 721 N VAL A 82 -18.461 -4.957 24.837 1.00 20.16 N ATOM 722 CA VAL A 82 -18.662 -5.948 23.791 1.00 18.74 C ATOM 723 C VAL A 82 -19.583 -7.072 24.244 1.00 21.71 C ATOM 724 O VAL A 82 -19.509 -7.526 25.384 1.00 21.70 O ATOM 725 CB VAL A 82 -17.311 -6.561 23.343 1.00 18.40 C ATOM 726 CG1 VAL A 82 -17.496 -7.485 22.128 1.00 17.67 C ATOM 727 CG2 VAL A 82 -16.308 -5.469 23.030 1.00 17.98 C ATOM 728 H VAL A 82 -18.148 -5.263 25.780 1.00 0.00 H ATOM 729 N GLU A 83 -20.457 -7.503 23.341 1.00 20.52 N ATOM 730 CA GLU A 83 -21.276 -8.689 23.548 1.00 20.31 C ATOM 731 C GLU A 83 -20.987 -9.691 22.429 1.00 18.43 C ATOM 732 O GLU A 83 -21.068 -9.338 21.255 1.00 18.11 O ATOM 733 CB GLU A 83 -22.765 -8.317 23.582 1.00 21.97 C ATOM 734 CG GLU A 83 -23.696 -9.442 23.174 1.00 22.09 C ATOM 735 CD GLU A 83 -25.171 -9.077 23.255 1.00 23.84 C ATOM 736 OE1 GLU A 83 -25.519 -8.071 23.912 1.00 25.85 O ATOM 737 OE2 GLU A 83 -25.987 -9.807 22.656 1.00 23.77 O ATOM 738 H GLU A 83 -20.560 -6.973 22.452 1.00 0.00 H ATOM 739 N VAL A 84 -20.620 -10.920 22.786 1.00 16.29 N ATOM 740 CA VAL A 84 -20.389 -11.960 21.784 1.00 14.56 C ATOM 741 C VAL A 84 -21.737 -12.577 21.448 1.00 16.86 C ATOM 742 O VAL A 84 -22.278 -13.366 22.227 1.00 19.47 O ATOM 743 CB VAL A 84 -19.413 -13.051 22.270 1.00 16.43 C ATOM 744 CG1 VAL A 84 -19.173 -14.075 21.161 1.00 17.30 C ATOM 745 CG2 VAL A 84 -18.086 -12.444 22.713 1.00 16.52 C ATOM 746 H VAL A 84 -20.496 -11.144 23.794 1.00 0.00 H ATOM 747 N VAL A 85 -22.282 -12.189 20.300 1.00 16.24 N ATOM 748 CA VAL A 85 -23.630 -12.576 19.893 1.00 17.93 C ATOM 749 C VAL A 85 -23.669 -13.991 19.324 1.00 17.78 C ATOM 750 O VAL A 85 -24.546 -14.785 19.653 1.00 16.69 O ATOM 751 CB VAL A 85 -24.190 -11.598 18.830 1.00 19.09 C ATOM 752 CG1 VAL A 85 -25.525 -12.095 18.285 1.00 21.63 C ATOM 753 CG2 VAL A 85 -24.332 -10.194 19.413 1.00 21.91 C ATOM 754 H VAL A 85 -21.725 -11.584 19.664 1.00 0.00 H ATOM 755 N LYS A 86 -22.718 -14.301 18.450 1.00 17.47 N ATOM 756 CA LYS A 86 -22.709 -15.605 17.795 1.00 17.58 C ATOM 757 C LYS A 86 -21.294 -16.012 17.446 1.00 15.38 C ATOM 758 O LYS A 86 -20.469 -15.169 17.078 1.00 15.98 O ATOM 759 CB LYS A 86 -23.579 -15.585 16.532 1.00 21.04 C ATOM 760 CG LYS A 86 -23.714 -16.935 15.840 1.00 26.29 C ATOM 761 CD LYS A 86 -24.486 -16.827 14.537 1.00 31.05 C ATOM 762 CE LYS A 86 -24.531 -18.171 13.822 1.00 36.60 C ATOM 763 NZ LYS A 86 -25.117 -18.076 12.460 1.00 38.99 N ATOM 764 HZ1 LYS A 86 -26.091 -17.717 12.527 1.00 0.00 H ATOM 765 HZ2 LYS A 86 -24.546 -17.426 11.883 1.00 0.00 H ATOM 766 HZ3 LYS A 86 -25.123 -19.018 12.020 1.00 0.00 H ATOM 767 H LYS A 86 -21.974 -13.609 18.231 1.00 0.00 H ATOM 768 N VAL A 87 -21.004 -17.301 17.592 1.00 14.75 N ATOM 769 CA VAL A 87 -19.735 -17.856 17.133 1.00 15.72 C ATOM 770 C VAL A 87 -19.992 -19.091 16.284 1.00 16.41 C ATOM 771 O VAL A 87 -20.706 -19.999 16.712 1.00 15.43 O ATOM 772 CB VAL A 87 -18.807 -18.239 18.313 1.00 16.42 C ATOM 773 CG1 VAL A 87 -17.516 -18.854 17.787 1.00 17.60 C ATOM 774 CG2 VAL A 87 -18.503 -17.020 19.176 1.00 16.89 C ATOM 775 H VAL A 87 -21.698 -17.929 18.044 1.00 0.00 H ATOM 776 N ARG A 88 -19.415 -19.122 15.084 1.00 17.53 N ATOM 777 CA ARG A 88 -19.494 -20.304 14.224 1.00 15.93 C ATOM 778 C ARG A 88 -18.173 -20.519 13.494 1.00 16.13 C ATOM 779 O ARG A 88 -17.319 -19.637 13.470 1.00 13.97 O ATOM 780 CB ARG A 88 -20.634 -20.173 13.207 1.00 15.72 C ATOM 781 CG ARG A 88 -20.475 -18.994 12.237 1.00 13.40 C ATOM 782 CD ARG A 88 -21.475 -19.087 11.083 1.00 18.28 C ATOM 783 NE ARG A 88 -21.409 -17.934 10.185 1.00 17.35 N ATOM 784 CZ ARG A 88 -20.566 -17.818 9.163 1.00 19.47 C ATOM 785 NH1 ARG A 88 -19.703 -18.792 8.891 1.00 16.91 N ATOM 786 NH2 ARG A 88 -20.589 -16.725 8.406 1.00 13.91 N ATOM 787 HE ARG A 88 -22.069 -17.149 10.358 1.00 0.00 H ATOM 788 HH12 ARG A 88 -19.046 -18.696 8.091 1.00 0.00 H ATOM 789 HH11 ARG A 88 -19.685 -19.650 9.479 1.00 0.00 H ATOM 790 HH22 ARG A 88 -19.931 -16.632 7.606 1.00 0.00 H ATOM 791 HH21 ARG A 88 -21.265 -15.963 8.614 1.00 0.00 H ATOM 792 H ARG A 88 -18.895 -18.286 14.750 1.00 0.00 H ATOM 793 N GLU A 89 -18.005 -21.700 12.911 1.00 15.57 N ATOM 794 CA GLU A 89 -16.846 -21.972 12.077 1.00 16.24 C ATOM 795 C GLU A 89 -17.061 -21.357 10.708 1.00 17.99 C ATOM 796 O GLU A 89 -18.200 -21.241 10.242 1.00 15.44 O ATOM 797 CB GLU A 89 -16.596 -23.482 11.965 1.00 15.38 C ATOM 798 CG GLU A 89 -16.163 -24.100 13.289 1.00 18.91 C ATOM 799 CD GLU A 89 -16.008 -25.610 13.246 1.00 19.99 C ATOM 800 OE1 GLU A 89 -16.396 -26.247 12.242 1.00 18.77 O ATOM 801 OE2 GLU A 89 -15.506 -26.165 14.242 1.00 23.67 O ATOM 802 H GLU A 89 -18.717 -22.445 13.054 1.00 0.00 H ATOM 803 N ALA A 90 -15.965 -20.950 10.075 1.00 18.13 N ATOM 804 CA ALA A 90 -16.018 -20.349 8.752 1.00 18.32 C ATOM 805 C ALA A 90 -16.256 -21.403 7.680 1.00 22.24 C ATOM 806 O ALA A 90 -15.905 -22.574 7.854 1.00 22.72 O ATOM 807 CB ALA A 90 -14.724 -19.590 8.461 1.00 16.36 C ATOM 808 H ALA A 90 -15.042 -21.065 10.540 1.00 0.00 H ATOM 809 N THR A 91 -16.857 -20.972 6.577 1.00 20.45 N ATOM 810 CA THR A 91 -16.995 -21.795 5.390 1.00 21.42 C ATOM 811 C THR A 91 -15.662 -21.844 4.648 1.00 20.61 C ATOM 812 O THR A 91 -14.788 -21.010 4.896 1.00 16.49 O ATOM 813 CB THR A 91 -18.069 -21.239 4.448 1.00 21.53 C ATOM 814 OG1 THR A 91 -17.620 -19.985 3.919 1.00 20.48 O ATOM 815 CG2 THR A 91 -19.392 -21.054 5.190 1.00 22.56 C ATOM 816 HG1 THR A 91 -18.309 -19.620 3.309 1.00 0.00 H ATOM 817 H THR A 91 -17.244 -20.007 6.563 1.00 0.00 H ATOM 818 N PRO A 92 -15.496 -22.818 3.736 1.00 20.88 N ATOM 819 CA PRO A 92 -14.262 -22.844 2.943 1.00 21.17 C ATOM 820 C PRO A 92 -14.054 -21.553 2.159 1.00 19.92 C ATOM 821 O PRO A 92 -12.918 -21.099 2.034 1.00 19.56 O ATOM 822 CB PRO A 92 -14.477 -24.026 1.991 1.00 23.44 C ATOM 823 CG PRO A 92 -15.403 -24.928 2.736 1.00 24.85 C ATOM 824 CD PRO A 92 -16.322 -24.018 3.506 1.00 22.76 C ATOM 825 N GLU A 93 -15.138 -20.975 1.648 1.00 20.70 N ATOM 826 CA GLU A 93 -15.062 -19.748 0.853 1.00 24.14 C ATOM 827 C GLU A 93 -14.604 -18.548 1.690 1.00 20.61 C ATOM 828 O GLU A 93 -13.832 -17.704 1.223 1.00 19.13 O ATOM 829 CB GLU A 93 -16.418 -19.446 0.203 1.00 27.85 C ATOM 830 CG GLU A 93 -16.825 -20.406 -0.912 1.00 33.71 C ATOM 831 CD GLU A 93 -17.438 -21.704 -0.404 1.00 37.77 C ATOM 832 OE1 GLU A 93 -17.680 -21.828 0.819 1.00 34.60 O ATOM 833 OE2 GLU A 93 -17.678 -22.605 -1.239 1.00 42.79 O ATOM 834 H GLU A 93 -16.068 -21.408 1.819 1.00 0.00 H ATOM 835 N GLU A 94 -15.103 -18.466 2.917 1.00 18.88 N ATOM 836 CA GLU A 94 -14.685 -17.424 3.849 1.00 16.10 C ATOM 837 C GLU A 94 -13.197 -17.549 4.162 1.00 17.31 C ATOM 838 O GLU A 94 -12.479 -16.554 4.188 1.00 20.00 O ATOM 839 CB GLU A 94 -15.518 -17.487 5.133 1.00 14.98 C ATOM 840 CG GLU A 94 -16.895 -16.844 4.984 1.00 16.43 C ATOM 841 CD GLU A 94 -17.831 -17.124 6.151 1.00 17.95 C ATOM 842 OE1 GLU A 94 -17.718 -18.203 6.771 1.00 16.39 O ATOM 843 OE2 GLU A 94 -18.690 -16.261 6.439 1.00 17.48 O ATOM 844 H GLU A 94 -15.811 -19.163 3.223 1.00 0.00 H ATOM 845 N LEU A 95 -12.728 -18.775 4.365 1.00 18.14 N ATOM 846 CA LEU A 95 -11.316 -18.994 4.662 1.00 19.50 C ATOM 847 C LEU A 95 -10.425 -18.611 3.482 1.00 20.26 C ATOM 848 O LEU A 95 -9.380 -17.997 3.670 1.00 21.08 O ATOM 849 CB LEU A 95 -11.057 -20.450 5.062 1.00 19.13 C ATOM 850 CG LEU A 95 -11.638 -20.875 6.413 1.00 20.18 C ATOM 851 CD1 LEU A 95 -11.191 -22.282 6.769 1.00 21.88 C ATOM 852 CD2 LEU A 95 -11.231 -19.894 7.513 1.00 19.90 C ATOM 853 H LEU A 95 -13.374 -19.588 4.312 1.00 0.00 H ATOM 854 N LEU A 96 -10.836 -18.955 2.269 1.00 21.25 N ATOM 855 CA LEU A 96 -10.018 -18.628 1.106 1.00 25.24 C ATOM 856 C LEU A 96 -10.066 -17.131 0.778 1.00 24.33 C ATOM 857 O LEU A 96 -9.069 -16.569 0.338 1.00 21.13 O ATOM 858 CB LEU A 96 -10.440 -19.463 -0.100 1.00 31.15 C ATOM 859 CG LEU A 96 -9.958 -20.918 -0.019 1.00 37.09 C ATOM 860 CD1 LEU A 96 -9.982 -21.593 -1.378 1.00 43.18 C ATOM 861 CD2 LEU A 96 -8.560 -21.014 0.589 1.00 38.76 C ATOM 862 H LEU A 96 -11.739 -19.456 2.147 1.00 0.00 H ATOM 863 N HIS A 97 -11.209 -16.486 1.008 1.00 20.85 N ATOM 864 CA HIS A 97 -11.309 -15.035 0.838 1.00 22.19 C ATOM 865 C HIS A 97 -10.649 -14.272 1.987 1.00 20.67 C ATOM 866 O HIS A 97 -10.228 -13.129 1.819 1.00 20.73 O ATOM 867 CB HIS A 97 -12.769 -14.590 0.726 1.00 21.26 C ATOM 868 CG HIS A 97 -13.433 -14.985 -0.554 1.00 21.61 C ATOM 869 ND1 HIS A 97 -14.630 -14.436 -0.971 1.00 20.31 N ATOM 870 CD2 HIS A 97 -13.078 -15.883 -1.505 1.00 21.97 C ATOM 871 CE1 HIS A 97 -14.978 -14.980 -2.124 1.00 23.08 C ATOM 872 NE2 HIS A 97 -14.056 -15.862 -2.469 1.00 23.83 N ATOM 873 H HIS A 97 -12.045 -17.023 1.314 1.00 0.00 H ATOM 874 N GLY A 98 -10.580 -14.897 3.157 1.00 21.45 N ATOM 875 CA GLY A 98 -10.004 -14.257 4.327 1.00 20.95 C ATOM 876 C GLY A 98 -10.928 -13.237 4.977 1.00 20.45 C ATOM 877 O GLY A 98 -10.469 -12.298 5.627 1.00 18.95 O ATOM 878 H GLY A 98 -10.947 -15.867 3.237 1.00 0.00 H ATOM 879 N HIS A 99 -12.235 -13.423 4.806 1.00 17.36 N ATOM 880 CA HIS A 99 -13.213 -12.552 5.455 1.00 17.95 C ATOM 881 C HIS A 99 -14.553 -13.251 5.618 1.00 16.67 C ATOM 882 O HIS A 99 -14.840 -14.227 4.922 1.00 17.23 O ATOM 883 CB HIS A 99 -13.391 -11.236 4.676 1.00 16.87 C ATOM 884 CG HIS A 99 -13.713 -11.413 3.223 1.00 20.09 C ATOM 885 ND1 HIS A 99 -13.057 -10.717 2.230 1.00 22.07 N ATOM 886 CD2 HIS A 99 -14.626 -12.194 2.594 1.00 19.84 C ATOM 887 CE1 HIS A 99 -13.547 -11.064 1.052 1.00 22.47 C ATOM 888 NE2 HIS A 99 -14.497 -11.960 1.244 1.00 21.44 N ATOM 889 H HIS A 99 -12.566 -14.201 4.200 1.00 0.00 H ATOM 890 N ALA A 100 -15.360 -12.750 6.549 1.00 16.83 N ATOM 891 CA ALA A 100 -16.701 -13.283 6.787 1.00 16.98 C ATOM 892 C ALA A 100 -17.660 -12.899 5.665 1.00 19.65 C ATOM 893 O ALA A 100 -17.518 -11.838 5.057 1.00 18.72 O ATOM 894 CB ALA A 100 -17.240 -12.787 8.124 1.00 16.25 C ATOM 895 H ALA A 100 -15.026 -11.953 7.127 1.00 0.00 H ATOM 896 N HIS A 101 -18.638 -13.767 5.411 1.00 19.47 N ATOM 897 CA HIS A 101 -19.646 -13.558 4.374 1.00 22.69 C ATOM 898 C HIS A 101 -21.042 -13.488 4.981 1.00 28.59 C ATOM 899 O HIS A 101 -21.312 -14.146 5.983 1.00 26.36 O ATOM 900 CB HIS A 101 -19.621 -14.691 3.346 1.00 20.50 C ATOM 901 CG HIS A 101 -18.475 -14.628 2.389 1.00 18.46 C ATOM 902 ND1 HIS A 101 -17.942 -15.752 1.800 1.00 18.27 N ATOM 903 CD2 HIS A 101 -17.774 -13.575 1.902 1.00 19.02 C ATOM 904 CE1 HIS A 101 -16.957 -15.398 0.991 1.00 19.23 C ATOM 905 NE2 HIS A 101 -16.836 -14.086 1.038 1.00 18.84 N ATOM 906 H HIS A 101 -18.687 -14.637 5.979 1.00 0.00 H ATOM 907 N PRO A 102 -21.942 -12.717 4.355 1.00 38.53 N ATOM 908 CA PRO A 102 -23.354 -12.721 4.758 1.00 43.82 C ATOM 909 C PRO A 102 -23.956 -14.123 4.658 1.00 48.87 C ATOM 910 O PRO A 102 -23.489 -14.928 3.851 1.00 50.62 O ATOM 911 CB PRO A 102 -24.010 -11.760 3.761 1.00 45.78 C ATOM 912 CG PRO A 102 -23.064 -11.708 2.595 1.00 45.02 C ATOM 913 CD PRO A 102 -21.700 -11.846 3.191 1.00 40.97 C ATOM 914 N SER A 103 -24.975 -14.404 5.466 1.00 54.63 N ATOM 915 CA SER A 103 -25.538 -15.752 5.571 1.00 58.23 C ATOM 916 C SER A 103 -26.051 -16.305 4.241 1.00 61.74 C ATOM 917 O SER A 103 -25.962 -17.508 3.984 1.00 64.48 O ATOM 918 CB SER A 103 -26.670 -15.769 6.602 1.00 60.88 C ATOM 919 OG SER A 103 -27.688 -14.843 6.261 1.00 62.54 O ATOM 920 HG SER A 103 -28.404 -14.876 6.943 1.00 0.00 H ATOM 921 H SER A 103 -25.385 -13.641 6.042 1.00 0.00 H ATOM 922 N GLY A 104 -26.586 -15.426 3.400 1.00 59.87 N ATOM 923 CA GLY A 104 -27.131 -15.839 2.120 1.00 59.62 C ATOM 924 C GLY A 104 -26.056 -16.296 1.152 1.00 54.37 C ATOM 925 O GLY A 104 -25.042 -15.620 0.979 1.00 52.51 O ATOM 926 H GLY A 104 -26.615 -14.421 3.665 1.00 0.00 H ATOM 927 N HIS A 105 -26.275 -17.451 0.529 1.00 51.24 N ATOM 928 CA HIS A 105 -25.339 -17.979 -0.452 1.00 48.98 C ATOM 929 C HIS A 105 -25.237 -17.034 -1.647 1.00 45.48 C ATOM 930 O HIS A 105 -26.254 -16.569 -2.164 1.00 45.13 O ATOM 931 CB HIS A 105 -25.767 -19.372 -0.935 1.00 54.22 C ATOM 932 CG HIS A 105 -26.053 -20.344 0.168 1.00 59.07 C ATOM 933 ND1 HIS A 105 -27.323 -20.559 0.661 1.00 61.91 N ATOM 934 CD2 HIS A 105 -25.234 -21.168 0.864 1.00 60.05 C ATOM 935 CE1 HIS A 105 -27.272 -21.468 1.618 1.00 62.13 C ATOM 936 NE2 HIS A 105 -26.017 -21.855 1.761 1.00 60.77 N ATOM 937 H HIS A 105 -27.137 -17.990 0.749 1.00 0.00 H ATOM 938 N HIS A 106 -24.009 -16.744 -2.067 1.00 39.85 N ATOM 939 CA HIS A 106 -23.759 -16.002 -3.311 1.00 36.95 C ATOM 940 C HIS A 106 -22.313 -16.200 -3.678 1.00 34.64 C ATOM 941 O HIS A 106 -21.463 -15.557 -3.164 1.00 32.47 O ATOM 942 CB HIS A 106 -24.061 -14.511 -3.195 1.00 34.72 C ATOM 943 CG HIS A 106 -24.026 -13.755 -4.490 1.00 33.52 C ATOM 944 ND1 HIS A 106 -24.921 -13.973 -5.500 1.00 33.55 N ATOM 945 CD2 HIS A 106 -23.224 -12.750 -4.919 1.00 26.70 C ATOM 946 CE1 HIS A 106 -24.666 -13.138 -6.492 1.00 34.28 C ATOM 947 NE2 HIS A 106 -23.644 -12.392 -6.156 1.00 28.71 N ATOM 948 H HIS A 106 -23.197 -17.053 -1.495 1.00 0.00 H ATOM 949 N HIS A 107 -22.064 -17.151 -4.568 1.00 33.74 N ATOM 950 CA HIS A 107 -20.713 -17.464 -5.015 1.00 34.10 C ATOM 951 C HIS A 107 -20.084 -16.255 -5.698 1.00 31.73 C ATOM 952 O HIS A 107 -20.731 -15.580 -6.495 1.00 31.38 O ATOM 953 CB HIS A 107 -20.734 -18.663 -5.965 1.00 39.05 C ATOM 954 CG HIS A 107 -19.400 -18.994 -6.557 1.00 43.25 C ATOM 955 ND1 HIS A 107 -18.915 -18.380 -7.691 1.00 46.18 N ATOM 956 CD2 HIS A 107 -18.456 -19.890 -6.181 1.00 44.23 C ATOM 957 CE1 HIS A 107 -17.726 -18.876 -7.984 1.00 46.93 C ATOM 958 NE2 HIS A 107 -17.426 -19.795 -7.082 1.00 45.49 N ATOM 959 H HIS A 107 -22.861 -17.692 -4.961 1.00 0.00 H ATOM 960 N HIS A 108 -18.821 -15.989 -5.388 1.00 30.17 N ATOM 961 CA HIS A 108 -18.156 -14.785 -5.875 1.00 30.28 C ATOM 962 C HIS A 108 -16.657 -14.864 -5.655 1.00 30.48 C ATOM 963 O HIS A 108 -16.169 -15.760 -4.970 1.00 29.26 O ATOM 964 CB HIS A 108 -18.695 -13.552 -5.157 1.00 27.01 C ATOM 965 CG HIS A 108 -18.345 -13.514 -3.700 1.00 24.68 C ATOM 966 ND1 HIS A 108 -19.101 -14.145 -2.736 1.00 22.71 N ATOM 967 CD2 HIS A 108 -17.301 -12.947 -3.049 1.00 22.95 C ATOM 968 CE1 HIS A 108 -18.550 -13.948 -1.549 1.00 21.97 C ATOM 969 NE2 HIS A 108 -17.456 -13.230 -1.713 1.00 20.47 N ATOM 970 H HIS A 108 -18.294 -16.653 -4.785 1.00 0.00 H ATOM 971 N HIS A 109 -15.930 -13.912 -6.223 1.00 30.87 N ATOM 972 CA HIS A 109 -14.547 -13.714 -5.824 1.00 33.78 C ATOM 973 C HIS A 109 -14.213 -12.224 -5.792 1.00 32.56 C ATOM 974 O HIS A 109 -15.102 -11.372 -5.892 1.00 31.53 O ATOM 975 CB HIS A 109 -13.588 -14.487 -6.739 1.00 38.90 C ATOM 976 CG HIS A 109 -13.800 -14.246 -8.200 1.00 43.11 C ATOM 977 ND1 HIS A 109 -13.175 -13.226 -8.887 1.00 46.28 N ATOM 978 CD2 HIS A 109 -14.545 -14.913 -9.113 1.00 45.46 C ATOM 979 CE1 HIS A 109 -13.536 -13.269 -10.157 1.00 48.75 C ATOM 980 NE2 HIS A 109 -14.367 -14.282 -10.320 1.00 49.06 N ATOM 981 H HIS A 109 -16.351 -13.306 -6.956 1.00 0.00 H ATOM 982 N HIS A 110 -12.936 -11.910 -5.609 1.00 30.76 N ATOM 983 CA HIS A 110 -12.523 -10.526 -5.445 1.00 31.73 C ATOM 984 C HIS A 110 -11.310 -10.222 -6.303 1.00 33.84 C ATOM 985 O HIS A 110 -10.761 -11.112 -6.939 1.00 34.55 O ATOM 986 CB HIS A 110 -12.219 -10.226 -3.979 1.00 28.82 C ATOM 987 CG HIS A 110 -13.354 -10.536 -3.054 1.00 26.21 C ATOM 988 ND1 HIS A 110 -14.341 -9.623 -2.757 1.00 23.12 N ATOM 989 CD2 HIS A 110 -13.663 -11.663 -2.367 1.00 21.96 C ATOM 990 CE1 HIS A 110 -15.204 -10.168 -1.918 1.00 21.76 C ATOM 991 NE2 HIS A 110 -14.818 -11.407 -1.671 1.00 21.04 N ATOM 992 OXT HIS A 110 -10.865 -9.081 -6.373 1.00 36.61 O ATOM 993 H HIS A 110 -12.221 -12.665 -5.583 1.00 0.00 H TER 994 HIS A 110 HETATM 995 CA CA A 1 -6.904 -9.768 6.627 1.00 30.40 CA HETATM 996 CA CA A 2 -24.454 -20.470 18.682 1.00 47.64 CA HETATM 997 CA CA A 3 -18.877 -10.893 31.665 1.00 53.89 CA HETATM 998 CA CA A 4 -21.323 6.080 28.490 1.00 48.99 CA HETATM 999 O HOH 6 -9.325 -11.187 11.890 1.00 14.32 O HETATM 1000 O HOH 7 -21.068 -15.393 13.622 1.00 16.63 O HETATM 1001 O HOH 8 -19.163 -18.286 2.493 1.00 17.86 O HETATM 1002 O HOH 9 -6.002 -11.462 13.426 1.00 22.96 O HETATM 1003 O HOH 10 -4.715 -10.861 6.611 1.00 25.11 O HETATM 1004 O HOH 11 -13.460 -0.241 33.603 1.00 26.41 O HETATM 1005 O HOH 12 -7.114 -8.342 13.984 1.00 28.07 O HETATM 1006 O HOH 13 -7.225 -19.016 18.404 1.00 28.73 O HETATM 1007 O HOH 14 -18.330 9.075 30.097 1.00 26.05 O HETATM 1008 O HOH 15 -4.329 -9.441 17.650 1.00 55.21 O HETATM 1009 O HOH 16 -19.772 -6.233 30.594 1.00 30.91 O HETATM 1010 O HOH 17 -13.608 6.129 27.237 1.00 26.89 O HETATM 1011 O HOH 18 -23.171 -21.176 16.695 1.00 33.12 O HETATM 1012 O HOH 19 -7.754 -11.671 5.567 1.00 27.70 O HETATM 1013 O HOH 20 -15.425 -23.785 20.975 1.00 31.44 O HETATM 1014 O HOH 21 -15.343 -7.012 31.585 1.00 27.06 O HETATM 1015 O HOH 22 -10.824 -22.903 2.401 1.00 26.12 O HETATM 1016 O HOH 23 -16.502 -9.405 5.697 1.00 28.90 O HETATM 1017 O HOH 24 -25.432 -14.061 22.569 1.00 27.15 O HETATM 1018 O HOH 25 -10.763 6.321 26.359 1.00 31.08 O HETATM 1019 O HOH 26 -6.210 -13.394 16.639 1.00 31.29 O HETATM 1020 O HOH 27 -20.605 8.217 27.702 1.00 53.31 O HETATM 1021 O HOH 28 -23.346 -9.479 11.295 1.00 33.41 O HETATM 1022 O HOH 29 -6.408 -6.305 24.020 1.00 34.23 O HETATM 1023 O HOH 30 -20.632 -22.689 10.501 1.00 28.81 O HETATM 1024 O HOH 31 -25.964 -19.013 17.722 1.00 35.87 O HETATM 1025 O HOH 32 -21.922 1.518 13.072 1.00 30.46 O HETATM 1026 O HOH 33 -23.147 5.952 29.995 1.00 35.78 O HETATM 1027 O HOH 34 -19.967 6.964 30.386 1.00 30.95 O HETATM 1028 O HOH 35 -15.684 3.240 30.603 1.00 29.10 O HETATM 1029 O HOH 36 -20.485 4.082 29.566 1.00 59.79 O HETATM 1030 O HOH 37 -20.730 -7.376 9.441 1.00 23.31 O HETATM 1031 O HOH 38 -19.420 0.712 31.263 1.00 51.73 O HETATM 1032 O HOH 39 -10.423 -11.850 -0.650 1.00 27.67 O HETATM 1033 O HOH 40 -14.124 -7.136 -4.241 1.00 31.90 O HETATM 1034 O HOH 41 -5.772 -9.151 4.553 1.00 35.64 O HETATM 1035 O HOH 42 -16.789 1.409 14.450 1.00 54.64 O HETATM 1036 O HOH 43 -10.493 -21.983 16.425 1.00 30.44 O HETATM 1037 O HOH 44 -12.080 -21.447 18.903 1.00 37.06 O HETATM 1038 O HOH 45 -11.551 -25.219 3.810 1.00 31.76 O HETATM 1039 O HOH 46 -22.074 -20.037 25.254 1.00 37.38 O HETATM 1040 O HOH 47 -13.933 -9.953 31.464 1.00 39.10 O HETATM 1041 O HOH 48 -11.210 -8.715 2.171 1.00 39.88 O HETATM 1042 O HOH 49 -8.686 -10.074 -8.048 1.00 39.76 O HETATM 1043 O HOH 50 -18.289 1.696 25.504 1.00 30.65 O HETATM 1044 O HOH 51 -17.697 -17.480 -2.808 1.00 37.48 O HETATM 1045 O HOH 52 -20.411 -9.195 32.185 1.00 41.37 O HETATM 1046 O HOH 53 -27.258 -15.630 -4.347 1.00 38.30 O HETATM 1047 O HOH 54 -27.689 -6.206 24.248 1.00 33.97 O HETATM 1048 O HOH 55 -6.427 -16.488 16.397 1.00 39.81 O HETATM 1049 O HOH 56 -8.650 -12.931 25.551 1.00 39.60 O HETATM 1050 O HOH 57 -17.381 -12.442 30.703 1.00 53.43 O HETATM 1051 O HOH 58 -18.064 -23.378 23.948 1.00 43.28 O HETATM 1052 O HOH 59 -12.818 -25.659 5.730 1.00 43.54 O HETATM 1053 O HOH 60 -14.173 -25.470 16.604 1.00 42.88 O HETATM 1054 O HOH 61 -5.935 -7.614 7.314 1.00 39.34 O HETATM 1055 O HOH 62 -8.924 -4.250 28.795 1.00 42.03 O HETATM 1056 O HOH 63 -22.084 -4.176 10.601 1.00 46.98 O HETATM 1057 O HOH 64 -13.592 -23.754 9.381 1.00 37.91 O HETATM 1058 O HOH 65 -26.966 -12.908 3.614 1.00 49.71 O HETATM 1059 O HOH 66 -10.061 -13.362 -2.749 1.00 42.13 O HETATM 1060 O HOH 67 -8.133 -8.455 5.155 1.00 42.85 O HETATM 1061 O HOH 68 -10.303 -20.146 21.431 1.00 38.23 O HETATM 1062 O HOH 69 -10.873 -9.006 -0.616 1.00 44.81 O HETATM 1063 O HOH 70 -21.937 -6.884 32.002 1.00 37.42 O HETATM 1064 O HOH 71 -14.401 -17.667 -4.799 1.00 44.58 O HETATM 1065 O HOH 72 -21.697 -13.643 -0.338 1.00 38.01 O HETATM 1066 O HOH 73 -17.435 -9.098 32.182 1.00 49.26 O HETATM 1067 O HOH 74 -21.799 -11.695 -1.591 1.00 40.48 O HETATM 1068 O HOH 75 -18.875 -11.494 33.971 1.00 61.77 O HETATM 1069 O HOH 76 -20.548 1.715 26.707 1.00 39.20 O HETATM 1070 O HOH 77 -18.504 -4.246 31.632 1.00 44.40 O HETATM 1071 O HOH 78 -24.932 3.967 29.221 1.00 51.14 O HETATM 1072 O HOH 79 -19.493 -17.382 -0.715 1.00 42.55 O HETATM 1073 O HOH 80 -24.726 -2.259 13.300 1.00 36.84 O HETATM 1074 O HOH 81 -24.987 -13.285 13.515 1.00 33.06 O HETATM 1075 O HOH 82 -27.914 -11.520 15.312 1.00 60.06 O HETATM 1076 O HOH 83 -18.060 2.394 30.245 1.00 46.08 O HETATM 1077 O HOH 84 -27.157 -4.202 22.936 1.00 52.52 O HETATM 1078 O HOH 85 -21.923 -16.046 0.119 1.00 45.70 O HETATM 1079 O HOH 86 -11.103 -13.962 -4.969 1.00 45.53 O HETATM 1080 O HOH 87 -24.407 -20.256 23.116 1.00 52.11 O HETATM 1081 O HOH 88 -9.656 -10.190 2.716 1.00 53.92 O HETATM 1082 O HOH 89 -14.883 -7.847 3.906 1.00 44.35 O HETATM 1083 O HOH 90 -22.991 -16.329 -8.086 1.00 40.32 O HETATM 1084 O HOH 91 -7.605 -18.637 5.299 1.00 42.92 O HETATM 1085 O HOH 92 -29.406 -19.681 0.109 1.00 47.19 O HETATM 1086 O HOH 93 -1.789 1.453 14.349 1.00 56.82 O HETATM 1087 O HOH 94 -26.875 -13.739 15.047 1.00 44.30 O HETATM 1088 O HOH 95 -29.333 -4.860 25.525 1.00 26.98 O HETATM 1089 O HOH 96 -10.050 -10.050 -10.050 1.00 43.34 O HETATM 1090 O HOH 97 -27.934 -9.775 21.552 1.00 40.33 O HETATM 1091 O HOH 98 -17.281 1.127 27.992 1.00 36.38 O HETATM 1092 O HOH 99 -22.633 -4.378 24.011 1.00 51.45 O HETATM 1093 O HOH 100 -14.936 -28.726 14.372 1.00 53.51 O HETATM 1094 O HOH 101 -13.527 -22.186 11.405 1.00 44.40 O HETATM 1095 O HOH 102 -28.228 -14.840 17.125 1.00 41.23 O HETATM 1096 O HOH 103 -11.076 -16.426 -4.772 1.00 48.72 O HETATM 1097 O HOH 104 -27.806 -17.547 13.567 1.00 50.61 O HETATM 1098 O HOH 105 -24.448 -12.319 23.739 1.00 42.81 O HETATM 1099 O HOH 106 -22.767 -15.968 11.652 1.00 29.38 O HETATM 1100 O HOH 107 -22.851 -14.160 10.610 1.00 51.71 O HETATM 1101 O HOH 108 -8.568 -7.888 -6.492 1.00 45.49 O HETATM 1102 O HOH 109 -22.811 -15.229 8.328 1.00 28.94 O HETATM 1103 O HOH 110 -12.989 -7.934 6.351 1.00 33.32 O HETATM 1104 O HOH 111 -11.591 -5.780 7.951 1.00 44.55 O HETATM 1105 O HOH 112 -16.308 -0.824 11.800 1.00 23.67 O HETATM 1106 N GLY A 113 -15.742 2.998 9.477 1.00 0.24 N HETATM 1107 CA GLY A 113 -15.364 1.630 9.782 1.00 0.05 C HETATM 1108 C GLY A 113 -14.016 1.558 10.471 1.00 0.22 C HETATM 1109 O GLY A 113 -12.997 1.271 9.843 1.00 -0.39 O HETATM 1110 N GLY A 113 -14.010 1.816 11.775 1.00 -0.26 N HETATM 1111 CA GLY A 113 -12.768 1.884 12.532 1.00 0.13 C HETATM 1112 C GLY A 113 -12.494 0.607 13.312 1.00 0.20 C HETATM 1113 O GLY A 113 -11.340 0.284 13.595 1.00 -0.39 O HETATM 1114 N GLY A 113 -13.554 -0.116 13.658 1.00 -0.26 N HETATM 1115 CA GLY A 113 -13.421 -1.379 14.371 1.00 0.13 C HETATM 1116 C GLY A 113 -13.032 -2.488 13.394 1.00 0.20 C HETATM 1117 O GLY A 113 -12.120 -3.270 13.653 1.00 -0.39 O HETATM 1118 N GLY A 113 -13.732 -2.529 12.266 1.00 -0.26 N HETATM 1119 CA GLY A 113 -13.466 -3.486 11.199 1.00 0.13 C HETATM 1120 C GLY A 113 -13.206 -2.719 9.906 1.00 0.21 C HETATM 1121 O GLY A 113 -14.134 -2.452 9.143 1.00 -0.39 O HETATM 1122 N GLY A 113 -11.937 -2.347 9.667 1.00 -0.25 N HETATM 1123 CA GLY A 113 -11.547 -1.487 8.538 1.00 0.13 C HETATM 1124 C GLY A 113 -11.979 -2.034 7.177 1.00 0.20 C HETATM 1125 O GLY A 113 -12.124 -3.248 7.017 1.00 -0.39 O HETATM 1126 N GLY A 113 -12.181 -1.143 6.209 1.00 -0.27 N HETATM 1127 CA GLY A 113 -12.558 -1.558 4.863 1.00 0.10 C HETATM 1128 C GLY A 113 -11.324 -1.966 4.064 1.00 0.06 C HETATM 1129 O GLY A 113 -10.452 -1.142 3.786 1.00 -0.57 O HETATM 1130 OXT GLY A 113 -11.176 -3.127 3.682 1.00 -0.57 O HETATM 1131 CB GLY A 113 -13.309 -0.439 4.132 1.00 -0.00 C HETATM 1132 CG GLY A 113 -14.373 0.230 4.954 1.00 -0.04 C HETATM 1133 CD1 GLY A 113 -14.340 1.497 5.459 1.00 0.02 C HETATM 1134 NE1 GLY A 113 -15.494 1.759 6.158 1.00 -0.29 N HETATM 1135 CE2 GLY A 113 -16.299 0.651 6.117 1.00 0.06 C HETATM 1136 CD2 GLY A 113 -15.626 -0.334 5.366 1.00 -0.02 C HETATM 1137 CE3 GLY A 113 -16.242 -1.574 5.173 1.00 -0.07 C HETATM 1138 CZ3 GLY A 113 -17.493 -1.787 5.729 1.00 -0.08 C HETATM 1139 CH2 GLY A 113 -18.136 -0.788 6.471 1.00 -0.08 C HETATM 1140 CZ2 GLY A 113 -17.557 0.434 6.676 1.00 -0.04 C HETATM 1141 H53 GLY A 113 -18.058 1.204 7.251 1.00 0.05 H HETATM 1142 H55 GLY A 113 -19.115 -0.988 6.892 1.00 0.05 H HETATM 1143 H54 GLY A 113 -17.983 -2.744 5.587 1.00 0.05 H HETATM 1144 H52 GLY A 113 -15.751 -2.353 4.600 1.00 0.05 H HETATM 1145 H51 GLY A 113 -15.717 2.644 6.635 1.00 0.22 H HETATM 1146 H50 GLY A 113 -13.518 2.199 5.327 1.00 0.08 H HETATM 1147 H48 GLY A 113 -13.784 -0.870 3.238 1.00 0.04 H HETATM 1148 H49 GLY A 113 -12.578 0.325 3.827 1.00 0.04 H HETATM 1149 H47 GLY A 113 -13.225 -2.429 4.944 1.00 0.07 H HETATM 1150 H46 GLY A 113 -12.072 -0.169 6.409 1.00 0.19 H HETATM 1151 CB GLY A 113 -10.015 -1.449 8.639 1.00 -0.01 C HETATM 1152 CG GLY A 113 -9.719 -1.767 10.063 1.00 -0.03 C HETATM 1153 CD GLY A 113 -10.774 -2.748 10.478 1.00 0.04 C HETATM 1154 H44 GLY A 113 -10.468 -3.779 10.247 1.00 0.05 H HETATM 1155 H45 GLY A 113 -10.993 -2.662 11.553 1.00 0.05 H HETATM 1156 H42 GLY A 113 -9.774 -0.858 10.680 1.00 0.03 H HETATM 1157 H43 GLY A 113 -8.719 -2.214 10.158 1.00 0.03 H HETATM 1158 H40 GLY A 113 -9.634 -0.451 8.378 1.00 0.03 H HETATM 1159 H41 GLY A 113 -9.564 -2.199 7.973 1.00 0.03 H HETATM 1160 H39 GLY A 113 -11.971 -0.480 8.665 1.00 0.08 H HETATM 1161 CB GLY A 113 -14.643 -4.454 11.028 1.00 -0.01 C HETATM 1162 CG GLY A 113 -14.465 -5.490 9.912 1.00 -0.04 C HETATM 1163 CD GLY A 113 -15.746 -6.279 9.670 1.00 -0.01 C HETATM 1164 CE GLY A 113 -15.580 -7.269 8.522 1.00 -0.04 C HETATM 1165 NZ GLY A 113 -16.848 -7.992 8.214 1.00 0.22 N HETATM 1166 H36 GLY A 113 -16.692 -8.633 7.452 1.00 0.20 H HETATM 1167 H37 GLY A 113 -17.559 -7.327 7.954 1.00 0.20 H HETATM 1168 H38 GLY A 113 -17.149 -8.504 9.028 1.00 0.20 H HETATM 1169 H34 GLY A 113 -14.810 -8.005 8.797 1.00 0.08 H HETATM 1170 H35 GLY A 113 -15.258 -6.720 7.625 1.00 0.08 H HETATM 1171 H32 GLY A 113 -16.557 -5.578 9.424 1.00 0.03 H HETATM 1172 H33 GLY A 113 -16.004 -6.832 10.585 1.00 0.03 H HETATM 1173 H30 GLY A 113 -13.664 -6.188 10.197 1.00 0.03 H HETATM 1174 H31 GLY A 113 -14.185 -4.970 8.984 1.00 0.03 H HETATM 1175 H28 GLY A 113 -15.543 -3.862 10.806 1.00 0.03 H HETATM 1176 H29 GLY A 113 -14.784 -4.993 11.976 1.00 0.03 H HETATM 1177 H27 GLY A 113 -12.569 -4.068 11.456 1.00 0.08 H HETATM 1178 H26 GLY A 113 -14.476 -1.873 12.143 1.00 0.19 H HETATM 1179 CB GLY A 113 -14.728 -1.750 15.101 1.00 -0.01 C HETATM 1180 CG1 GLY A 113 -14.617 -3.110 15.741 1.00 -0.06 C HETATM 1181 H20 GLY A 113 -15.559 -3.352 16.254 1.00 0.02 H HETATM 1182 H21 GLY A 113 -13.793 -3.106 16.470 1.00 0.02 H HETATM 1183 H22 GLY A 113 -14.418 -3.865 14.966 1.00 0.02 H HETATM 1184 CG2 GLY A 113 -15.069 -0.694 16.150 1.00 -0.06 C HETATM 1185 H23 GLY A 113 -15.146 0.291 15.667 1.00 0.02 H HETATM 1186 H24 GLY A 113 -14.278 -0.667 16.914 1.00 0.02 H HETATM 1187 H25 GLY A 113 -16.029 -0.946 16.625 1.00 0.02 H HETATM 1188 H19 GLY A 113 -15.541 -1.781 14.361 1.00 0.03 H HETATM 1189 H18 GLY A 113 -12.623 -1.273 15.120 1.00 0.08 H HETATM 1190 H17 GLY A 113 -14.467 0.216 13.422 1.00 0.19 H HETATM 1191 CB GLY A 113 -12.781 3.069 13.505 1.00 -0.00 C HETATM 1192 CG1 GLY A 113 -14.023 3.010 14.391 1.00 -0.05 C HETATM 1193 CD1 GLY A 113 -14.273 4.273 15.162 1.00 -0.06 C HETATM 1194 H14 GLY A 113 -15.179 4.156 15.774 1.00 0.02 H HETATM 1195 H15 GLY A 113 -14.410 5.110 14.461 1.00 0.02 H HETATM 1196 H16 GLY A 113 -13.413 4.480 15.816 1.00 0.02 H HETATM 1197 H9 GLY A 113 -13.900 2.184 15.107 1.00 0.03 H HETATM 1198 H10 GLY A 113 -14.897 2.814 13.752 1.00 0.03 H HETATM 1199 CG2 GLY A 113 -12.742 4.380 12.740 1.00 -0.06 C HETATM 1200 H11 GLY A 113 -11.843 4.408 12.107 1.00 0.02 H HETATM 1201 H12 GLY A 113 -12.716 5.219 13.451 1.00 0.02 H HETATM 1202 H13 GLY A 113 -13.638 4.463 12.108 1.00 0.02 H HETATM 1203 H8 GLY A 113 -11.889 3.009 14.145 1.00 0.03 H HETATM 1204 H7 GLY A 113 -11.946 2.031 11.816 1.00 0.08 H HETATM 1205 H6 GLY A 113 -14.879 1.967 12.247 1.00 0.19 H HETATM 1206 H4 GLY A 113 -15.316 1.057 8.845 1.00 0.11 H HETATM 1207 H5 GLY A 113 -16.125 1.189 10.443 1.00 0.11 H HETATM 1208 H1 GLY A 113 -16.641 3.005 9.021 1.00 0.20 H HETATM 1209 H2 GLY A 113 -15.053 3.409 8.867 1.00 0.20 H HETATM 1210 H3 GLY A 113 -15.795 3.530 10.331 1.00 0.20 H CONECT 1 2 9 10 11 CONECT 9 1 CONECT 10 1 CONECT 11 1 CONECT 162 161 998 CONECT 312 311 995 CONECT 343 342 995 CONECT 471 470 996 CONECT 472 470 996 CONECT 492 491 997 CONECT 637 638 643 644 645 CONECT 644 637 CONECT 645 637 CONECT 995 312 343 CONECT 996 471 472 CONECT 997 492 CONECT 998 162 CONECT 1106 1107 1208 1209 1210 CONECT 1107 1106 1108 1206 1207 CONECT 1108 1107 1109 1110 CONECT 1109 1108 CONECT 1110 1108 1111 1205 CONECT 1111 1110 1112 1191 1204 CONECT 1112 1111 1113 1114 CONECT 1113 1112 CONECT 1114 1112 1115 1190 CONECT 1115 1114 1116 1179 1189 CONECT 1116 1115 1117 1118 CONECT 1117 1116 CONECT 1118 1116 1119 1178 CONECT 1119 1118 1120 1161 1177 CONECT 1120 1119 1121 1122 CONECT 1121 1120 CONECT 1122 1120 1123 1153 CONECT 1123 1122 1124 1151 1160 CONECT 1124 1123 1125 1126 CONECT 1125 1124 CONECT 1126 1124 1127 1150 CONECT 1127 1126 1128 1131 1149 CONECT 1128 1127 1129 1130 CONECT 1129 1128 CONECT 1130 1128 CONECT 1131 1127 1132 1147 1148 CONECT 1132 1131 1133 1136 CONECT 1133 1132 1134 1146 CONECT 1134 1133 1135 1145 CONECT 1135 1134 1136 1140 CONECT 1136 1132 1135 1137 CONECT 1137 1136 1138 1144 CONECT 1138 1137 1139 1143 CONECT 1139 1138 1140 1142 CONECT 1140 1135 1139 1141 CONECT 1141 1140 CONECT 1142 1139 CONECT 1143 1138 CONECT 1144 1137 CONECT 1145 1134 CONECT 1146 1133 CONECT 1147 1131 CONECT 1148 1131 CONECT 1149 1127 CONECT 1150 1126 CONECT 1151 1123 1152 1158 1159 CONECT 1152 1151 1153 1156 1157 CONECT 1153 1122 1152 1154 1155 CONECT 1154 1153 CONECT 1155 1153 CONECT 1156 1152 CONECT 1157 1152 CONECT 1158 1151 CONECT 1159 1151 CONECT 1160 1123 CONECT 1161 1119 1162 1175 1176 CONECT 1162 1161 1163 1173 1174 CONECT 1163 1162 1164 1171 1172 CONECT 1164 1163 1165 1169 1170 CONECT 1165 1164 1166 1167 1168 CONECT 1166 1165 CONECT 1167 1165 CONECT 1168 1165 CONECT 1169 1164 CONECT 1170 1164 CONECT 1171 1163 CONECT 1172 1163 CONECT 1173 1162 CONECT 1174 1162 CONECT 1175 1161 CONECT 1176 1161 CONECT 1177 1119 CONECT 1178 1118 CONECT 1179 1115 1180 1184 1188 CONECT 1180 1179 1181 1182 1183 CONECT 1181 1180 CONECT 1182 1180 CONECT 1183 1180 CONECT 1184 1179 1185 1186 1187 CONECT 1185 1184 CONECT 1186 1184 CONECT 1187 1184 CONECT 1188 1179 CONECT 1189 1115 CONECT 1190 1114 CONECT 1191 1111 1192 1199 1203 CONECT 1192 1191 1193 1197 1198 CONECT 1193 1192 1194 1195 1196 CONECT 1194 1193 CONECT 1195 1193 CONECT 1196 1193 CONECT 1197 1192 CONECT 1198 1192 CONECT 1199 1191 1200 1201 1202 CONECT 1200 1199 CONECT 1201 1199 CONECT 1202 1199 CONECT 1203 1191 CONECT 1204 1111 CONECT 1205 1110 CONECT 1206 1107 CONECT 1207 1107 CONECT 1208 1106 CONECT 1209 1106 CONECT 1210 1106 MASTER 0 0 0 0 0 0 0 0 1208 2 122 9 END
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16-mer
5njx
RCSB PDB
PDBbind
16-mer
5o4y
RCSB PDB
PDBbind
16-mer
5u2j
RCSB PDB
PDBbind
16-mer
5v1y
RCSB PDB
PDBbind
16-mer
5v6y
RCSB PDB
PDBbind
16-mer
5wa4
RCSB PDB
PDBbind
16-mer
5wbl
RCSB PDB
PDBbind
16-mer
5wqd
RCSB PDB
PDBbind
16-mer
5y7w
RCSB PDB
PDBbind
16-mer
6bhi
RCSB PDB
PDBbind
16-mer
6g84
RCSB PDB
PDBbind
16-mer
6g85
RCSB PDB
PDBbind
16-mer
6g86
RCSB PDB
PDBbind
16-mer
6h0b
RCSB PDB
PDBbind
16-mer
6qsz
RCSB PDB
PDBbind
16-mer
6pi7
RCSB PDB
PDBbind
16-mer
6me1
RCSB PDB
PDBbind
16-mer
6d08
RCSB PDB
PDBbind
16-mer
6d07
RCSB PDB
PDBbind
16-mer
5zml
RCSB PDB
PDBbind
16-mer
5w4e
RCSB PDB
PDBbind
16-mer
6tyz
RCSB PDB
PDBbind
16-mer
Entry Information
PDB ID
4odq
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
FKBP peptidyl-prolyl isomerase SlyD
Ligand Name
16-mer
EC.Number
E.C.-.-.-.-
Resolution
2(Å)
Affinity (Kd/Ki/IC50)
Kd=34.25uM
Release Year
2015
Protein/NA Sequence
Check fasta file
Primary Reference
(2016) BMC Biol. Vol. 14: pp. 82-82
Ligand Properties
Formula
C
3
5
H
5
6
N
8
O
7
Molecular Weight
700.869
Exact Mass
700.427
No. of atoms
106
No. of bonds
108
Polar Surface Area
245.08
LOGP Value
0.29 (
Computed with XLOGP3
)
0.58 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 7
No. of Hydrogen Bond Acceptors: 7
No. of Rotatable Bonds: 23
No. of Nitrogen and Oxygen Atoms: 15
No. of Rings: 3
Canonical SMILES
[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)C[NH3+]
InChI String
InChI=1S/C35H54N8O7/c1-5-21(4)30(41-28(44)18-37)33(47)42-29(20(2)3)32(46)39-25(13-8-9-15-36)34(48)43-16-10-14-27(43)31(45)40-26(35(49)50)17-22-19-38-24-12-7-6-11-23(22)24/h6-7,11-12,19-21,25-27,29-30,38H,5,8-10,13-18,36-37H2,1-4H3,(H,39,46)(H,40,45)(H,41,44)(H,42,47)(H,49,50)/p+2/t21-,25-,26-,27-,29-,30-/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
P0A7V3
Q5SLE7
P62942
Entrez Gene ID
NCBI Entrez Gene ID:
62495362
947814
3168679
2280
ASD
Information of known allosteric effects of PDB entries
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