Browse entries in the PDBbind-CN Database
HEADER 6R8I_COMPLEX COMPND 6R8I_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 112 MET THR ASP THR ARG ARG ARG VAL LYS VAL TYR THR LEU SEQRES 2 A 112 ASN GLU ASP ARG GLN TRP ASP ASP ARG GLY THR GLY HIS SEQRES 3 A 112 VAL SER SER GLY TYR VAL GLU ARG LEU LYS GLY MET SER SEQRES 4 A 112 LEU LEU VAL ARG ALA GLU SER ASP GLY SER LEU LEU LEU SEQRES 5 A 112 GLU SER LYS ILE ASN PRO ASN THR ALA TYR GLN LYS GLN SEQRES 6 A 112 GLN ASP THR LEU ILE VAL TRP SER GLU ALA GLU ASN TYR SEQRES 7 A 112 ASP LEU ALA LEU SER PHE GLN GLU LYS ALA GLY CYS ASP SEQRES 8 A 112 GLU ILE TRP GLU LYS ILE CYS GLN VAL GLN GLY LYS ASP SEQRES 9 A 112 PRO SER VAL ASP ILE THR GLN ASP HET SER A 207 263 ATOM 1 N MET A 1 25.234 23.344 24.632 1.00 72.31 N ATOM 2 CA MET A 1 26.024 22.132 24.442 1.00 75.06 C ATOM 3 C MET A 1 27.308 22.159 25.262 1.00 57.67 C ATOM 4 O MET A 1 27.869 21.111 25.577 1.00 48.33 O ATOM 5 CB MET A 1 26.359 21.936 22.960 1.00 73.87 C ATOM 6 CG MET A 1 26.976 20.582 22.624 1.00 82.93 C ATOM 7 SD MET A 1 26.983 20.235 20.853 1.00110.67 S ATOM 8 CE MET A 1 28.336 21.281 20.311 1.00 71.52 C ATOM 9 HN3 MET A 1 25.793 24.170 24.338 1.00 0.00 H ATOM 10 HN2 MET A 1 24.979 23.436 25.636 1.00 0.00 H ATOM 11 HN1 MET A 1 24.369 23.286 24.057 1.00 0.00 H ATOM 12 N THR A 2 27.773 23.362 25.597 1.00 52.60 N ATOM 13 CA THR A 2 29.029 23.499 26.328 1.00 46.99 C ATOM 14 C THR A 2 28.928 22.877 27.710 1.00 46.05 C ATOM 15 O THR A 2 28.046 23.230 28.502 1.00 48.73 O ATOM 16 CB THR A 2 29.421 24.968 26.461 1.00 43.47 C ATOM 17 OG1 THR A 2 29.408 25.590 25.172 1.00 50.32 O ATOM 18 CG2 THR A 2 30.806 25.101 27.110 1.00 46.01 C ATOM 19 HG1 THR A 2 29.663 26.542 25.264 1.00 0.00 H ATOM 20 H THR A 2 27.235 24.213 25.335 1.00 0.00 H ATOM 21 N ASP A 3 29.824 21.929 27.981 1.00 36.65 N ATOM 22 CA ASP A 3 29.967 21.392 29.325 1.00 35.11 C ATOM 23 C ASP A 3 30.392 22.502 30.264 1.00 28.78 C ATOM 24 O ASP A 3 31.319 23.259 29.968 1.00 26.48 O ATOM 25 CB ASP A 3 31.009 20.271 29.375 1.00 33.83 C ATOM 26 CG ASP A 3 31.283 19.789 30.807 1.00 41.51 C ATOM 27 OD1 ASP A 3 32.417 19.976 31.334 1.00 24.76 O ATOM 28 OD2 ASP A 3 30.345 19.225 31.410 1.00 41.39 O ATOM 29 H ASP A 3 30.431 21.567 27.219 1.00 0.00 H ATOM 30 N THR A 4 29.712 22.602 31.399 1.00 28.87 N ATOM 31 CA THR A 4 30.156 23.522 32.434 1.00 26.48 C ATOM 32 C THR A 4 30.770 22.821 33.636 1.00 28.11 C ATOM 33 O THR A 4 31.484 23.471 34.403 1.00 26.02 O ATOM 34 CB THR A 4 28.987 24.405 32.897 1.00 28.37 C ATOM 35 OG1 THR A 4 27.941 23.566 33.403 1.00 31.38 O ATOM 36 CG2 THR A 4 28.458 25.235 31.734 1.00 34.71 C ATOM 37 HG1 THR A 4 28.284 23.037 34.167 1.00 0.00 H ATOM 38 H THR A 4 28.861 22.022 31.548 1.00 0.00 H ATOM 39 N ARG A 5 30.533 21.517 33.816 1.00 26.66 N ATOM 40 CA ARG A 5 31.004 20.834 35.018 1.00 27.19 C ATOM 41 C ARG A 5 32.516 20.945 35.169 1.00 25.94 C ATOM 42 O ARG A 5 33.021 21.181 36.271 1.00 26.81 O ATOM 43 CB ARG A 5 30.579 19.367 34.979 1.00 30.89 C ATOM 44 CG ARG A 5 31.269 18.487 36.009 1.00 32.42 C ATOM 45 CD ARG A 5 30.940 18.905 37.426 1.00 35.84 C ATOM 46 NE ARG A 5 29.512 18.788 37.700 1.00 51.34 N ATOM 47 CZ ARG A 5 28.890 17.639 37.950 1.00 55.97 C ATOM 48 NH1 ARG A 5 29.569 16.500 37.967 1.00 49.58 N ATOM 49 NH2 ARG A 5 27.586 17.630 38.185 1.00 53.83 N ATOM 50 HE ARG A 5 28.944 19.659 37.700 1.00 0.00 H ATOM 51 HH12 ARG A 5 29.078 15.605 38.163 1.00 0.00 H ATOM 52 HH11 ARG A 5 30.593 16.502 37.784 1.00 0.00 H ATOM 53 HH22 ARG A 5 27.099 16.732 38.381 1.00 0.00 H ATOM 54 HH21 ARG A 5 27.049 18.521 38.174 1.00 0.00 H ATOM 55 H ARG A 5 30.008 20.984 33.093 1.00 0.00 H ATOM 56 N ARG A 6 33.256 20.791 34.070 1.00 22.90 N ATOM 57 CA ARG A 6 34.710 20.853 34.123 1.00 23.66 C ATOM 58 C ARG A 6 35.256 22.096 33.440 1.00 23.16 C ATOM 59 O ARG A 6 36.449 22.147 33.110 1.00 22.23 O ATOM 60 CB ARG A 6 35.324 19.596 33.499 1.00 24.46 C ATOM 61 CG ARG A 6 35.060 18.349 34.304 1.00 25.23 C ATOM 62 CD ARG A 6 35.823 18.316 35.622 1.00 25.84 C ATOM 63 NE ARG A 6 35.729 16.972 36.187 1.00 29.09 N ATOM 64 CZ ARG A 6 36.368 15.913 35.702 1.00 34.94 C ATOM 65 NH1 ARG A 6 37.198 16.044 34.668 1.00 30.12 N ATOM 66 NH2 ARG A 6 36.191 14.720 36.266 1.00 34.04 N ATOM 67 HE ARG A 6 35.124 16.836 37.022 1.00 0.00 H ATOM 68 HH12 ARG A 6 37.696 15.212 34.292 1.00 0.00 H ATOM 69 HH11 ARG A 6 37.348 16.978 34.237 1.00 0.00 H ATOM 70 HH22 ARG A 6 36.689 13.888 35.890 1.00 0.00 H ATOM 71 HH21 ARG A 6 35.555 14.620 37.083 1.00 0.00 H ATOM 72 H ARG A 6 32.786 20.623 33.158 1.00 0.00 H ATOM 73 N ARG A 7 34.417 23.110 33.244 1.00 21.16 N ATOM 74 CA ARG A 7 34.851 24.329 32.578 1.00 21.13 C ATOM 75 C ARG A 7 35.654 25.179 33.558 1.00 21.15 C ATOM 76 O ARG A 7 35.254 25.362 34.709 1.00 23.37 O ATOM 77 CB ARG A 7 33.647 25.103 32.035 1.00 21.06 C ATOM 78 CG ARG A 7 34.005 26.251 31.140 1.00 23.26 C ATOM 79 CD ARG A 7 32.772 26.697 30.355 1.00 26.57 C ATOM 80 NE ARG A 7 33.091 27.761 29.411 1.00 25.71 N ATOM 81 CZ ARG A 7 32.855 29.051 29.625 1.00 23.68 C ATOM 82 NH1 ARG A 7 32.275 29.448 30.754 1.00 27.47 N ATOM 83 NH2 ARG A 7 33.203 29.935 28.707 1.00 25.71 N ATOM 84 HE ARG A 7 33.533 27.492 28.509 1.00 0.00 H ATOM 85 HH12 ARG A 7 32.092 30.459 30.917 1.00 0.00 H ATOM 86 HH11 ARG A 7 32.004 28.748 31.474 1.00 0.00 H ATOM 87 HH22 ARG A 7 33.023 30.947 28.865 1.00 0.00 H ATOM 88 HH21 ARG A 7 33.657 29.619 27.826 1.00 0.00 H ATOM 89 H ARG A 7 33.434 23.030 33.573 1.00 0.00 H ATOM 90 N VAL A 8 36.799 25.684 33.108 1.00 19.42 N ATOM 91 CA VAL A 8 37.729 26.397 33.981 1.00 20.46 C ATOM 92 C VAL A 8 38.303 27.590 33.243 1.00 21.08 C ATOM 93 O VAL A 8 38.260 27.683 32.019 1.00 21.23 O ATOM 94 CB VAL A 8 38.910 25.519 34.458 1.00 20.25 C ATOM 95 CG1 VAL A 8 38.420 24.382 35.332 1.00 20.98 C ATOM 96 CG2 VAL A 8 39.701 24.979 33.242 1.00 21.95 C ATOM 97 H VAL A 8 37.040 25.568 32.103 1.00 0.00 H ATOM 98 N LYS A 9 38.845 28.520 34.020 1.00 21.07 N ATOM 99 CA LYS A 9 39.771 29.516 33.508 1.00 20.65 C ATOM 100 C LYS A 9 41.134 29.256 34.135 1.00 20.87 C ATOM 101 O LYS A 9 41.228 28.929 35.324 1.00 22.38 O ATOM 102 CB LYS A 9 39.273 30.935 33.810 1.00 21.83 C ATOM 103 CG LYS A 9 40.144 32.032 33.229 1.00 24.22 C ATOM 104 CD LYS A 9 39.443 33.388 33.364 1.00 22.79 C ATOM 105 CE LYS A 9 38.353 33.563 32.318 1.00 22.32 C ATOM 106 NZ LYS A 9 38.874 33.449 30.930 1.00 25.78 N ATOM 107 HZ1 LYS A 9 39.594 34.182 30.770 1.00 0.00 H ATOM 108 HZ2 LYS A 9 39.299 32.509 30.797 1.00 0.00 H ATOM 109 HZ3 LYS A 9 38.092 33.576 30.256 1.00 0.00 H ATOM 110 H LYS A 9 38.598 28.536 35.030 1.00 0.00 H ATOM 111 N VAL A 10 42.186 29.348 33.327 1.00 20.49 N ATOM 112 CA VAL A 10 43.553 29.096 33.768 1.00 19.85 C ATOM 113 C VAL A 10 44.230 30.439 33.972 1.00 19.48 C ATOM 114 O VAL A 10 44.152 31.307 33.099 1.00 21.86 O ATOM 115 CB VAL A 10 44.333 28.269 32.735 1.00 20.48 C ATOM 116 CG1 VAL A 10 45.768 28.049 33.195 1.00 23.84 C ATOM 117 CG2 VAL A 10 43.632 26.929 32.489 1.00 22.40 C ATOM 118 H VAL A 10 42.026 29.612 32.334 1.00 0.00 H ATOM 119 N TYR A 11 44.924 30.604 35.102 1.00 20.24 N ATOM 120 CA TYR A 11 45.720 31.803 35.351 1.00 21.62 C ATOM 121 C TYR A 11 47.176 31.448 35.618 1.00 20.36 C ATOM 122 O TYR A 11 47.485 30.396 36.189 1.00 21.79 O ATOM 123 CB TYR A 11 45.221 32.593 36.569 1.00 23.89 C ATOM 124 CG TYR A 11 43.768 32.988 36.571 1.00 20.09 C ATOM 125 CD1 TYR A 11 42.858 32.300 37.346 1.00 21.94 C ATOM 126 CD2 TYR A 11 43.328 34.100 35.856 1.00 20.70 C ATOM 127 CE1 TYR A 11 41.516 32.684 37.390 1.00 23.44 C ATOM 128 CE2 TYR A 11 41.987 34.486 35.889 1.00 21.25 C ATOM 129 CZ TYR A 11 41.097 33.775 36.663 1.00 20.80 C ATOM 130 OH TYR A 11 39.781 34.144 36.715 1.00 24.18 O ATOM 131 HH TYR A 11 39.290 33.528 37.314 1.00 0.00 H ATOM 132 H TYR A 11 44.897 29.857 35.825 1.00 0.00 H ATOM 133 N THR A 12 48.081 32.359 35.242 1.00 20.70 N ATOM 134 CA THR A 12 49.471 32.298 35.669 1.00 20.35 C ATOM 135 C THR A 12 49.811 33.597 36.379 1.00 22.60 C ATOM 136 O THR A 12 49.262 34.649 36.054 1.00 23.38 O ATOM 137 CB THR A 12 50.441 32.084 34.501 1.00 22.74 C ATOM 138 OG1 THR A 12 50.193 33.044 33.467 1.00 23.69 O ATOM 139 CG2 THR A 12 50.259 30.661 33.917 1.00 26.67 C ATOM 140 HG1 THR A 12 50.318 33.957 33.829 1.00 0.00 H ATOM 141 H THR A 12 47.780 33.138 34.623 1.00 0.00 H ATOM 142 N LEU A 13 50.692 33.509 37.364 1.00 23.21 N ATOM 143 CA LEU A 13 51.115 34.694 38.094 1.00 22.45 C ATOM 144 C LEU A 13 52.112 35.466 37.243 1.00 26.31 C ATOM 145 O LEU A 13 53.087 34.888 36.749 1.00 26.30 O ATOM 146 CB LEU A 13 51.732 34.286 39.431 1.00 24.76 C ATOM 147 CG LEU A 13 52.022 35.398 40.443 1.00 25.40 C ATOM 148 CD1 LEU A 13 50.727 35.915 41.053 1.00 23.19 C ATOM 149 CD2 LEU A 13 52.958 34.845 41.512 1.00 28.39 C ATOM 150 H LEU A 13 51.086 32.581 37.619 1.00 0.00 H ATOM 151 N ASN A 14 51.871 36.769 37.053 1.00 23.69 N ATOM 152 CA ASN A 14 52.654 37.525 36.083 1.00 20.88 C ATOM 153 C ASN A 14 53.769 38.311 36.774 1.00 24.33 C ATOM 154 O ASN A 14 54.020 38.161 37.974 1.00 26.30 O ATOM 155 CB ASN A 14 51.754 38.428 35.211 1.00 22.92 C ATOM 156 CG ASN A 14 51.073 39.574 35.978 1.00 23.21 C ATOM 157 OD1 ASN A 14 51.549 40.051 37.000 1.00 23.98 O ATOM 158 ND2 ASN A 14 49.927 40.010 35.458 1.00 25.22 N ATOM 159 HD22 ASN A 14 49.554 39.580 34.588 1.00 0.00 H ATOM 160 HD21 ASN A 14 49.405 40.781 35.922 1.00 0.00 H ATOM 161 H ASN A 14 51.123 37.243 37.599 1.00 0.00 H ATOM 162 N GLU A 15 54.458 39.137 35.981 1.00 26.50 N ATOM 163 CA GLU A 15 55.645 39.850 36.435 1.00 29.97 C ATOM 164 C GLU A 15 55.326 40.882 37.501 1.00 29.34 C ATOM 165 O GLU A 15 56.228 41.294 38.238 1.00 29.34 O ATOM 166 CB GLU A 15 56.336 40.514 35.238 1.00 31.04 C ATOM 167 CG GLU A 15 55.577 41.690 34.597 1.00 33.16 C ATOM 168 CD GLU A 15 54.536 41.281 33.559 1.00 37.07 C ATOM 169 OE1 GLU A 15 54.231 40.073 33.433 1.00 35.39 O ATOM 170 OE2 GLU A 15 54.018 42.183 32.858 1.00 36.93 O ATOM 171 H GLU A 15 54.135 39.276 35.002 1.00 0.00 H ATOM 172 N ASP A 16 54.070 41.305 37.605 1.00 29.27 N ATOM 173 CA ASP A 16 53.632 42.222 38.642 1.00 25.31 C ATOM 174 C ASP A 16 52.957 41.499 39.801 1.00 26.93 C ATOM 175 O ASP A 16 52.311 42.139 40.634 1.00 24.78 O ATOM 176 CB ASP A 16 52.690 43.264 38.035 1.00 27.18 C ATOM 177 CG ASP A 16 53.362 44.089 36.955 1.00 31.15 C ATOM 178 OD1 ASP A 16 54.398 44.709 37.251 1.00 37.53 O ATOM 179 OD2 ASP A 16 52.846 44.110 35.825 1.00 35.09 O ATOM 180 H ASP A 16 53.371 40.965 36.914 1.00 0.00 H ATOM 181 N ARG A 17 53.095 40.168 39.873 1.00 25.70 N ATOM 182 CA ARG A 17 52.460 39.354 40.915 1.00 26.23 C ATOM 183 C ARG A 17 50.949 39.568 40.942 1.00 24.35 C ATOM 184 O ARG A 17 50.302 39.578 41.996 1.00 25.56 O ATOM 185 CB ARG A 17 53.095 39.590 42.293 1.00 27.82 C ATOM 186 CG ARG A 17 54.518 39.061 42.383 1.00 39.68 C ATOM 187 CD ARG A 17 55.146 39.331 43.744 1.00 40.52 C ATOM 188 NE ARG A 17 54.647 38.434 44.783 1.00 44.52 N ATOM 189 CZ ARG A 17 55.070 37.184 44.959 1.00 55.79 C ATOM 190 NH1 ARG A 17 55.997 36.675 44.157 1.00 55.43 N ATOM 191 NH2 ARG A 17 54.568 36.439 45.937 1.00 50.86 N ATOM 192 HE ARG A 17 53.914 38.795 45.427 1.00 0.00 H ATOM 193 HH12 ARG A 17 56.326 35.698 44.296 1.00 0.00 H ATOM 194 HH11 ARG A 17 56.395 37.253 43.389 1.00 0.00 H ATOM 195 HH22 ARG A 17 54.901 35.463 46.071 1.00 0.00 H ATOM 196 HH21 ARG A 17 53.841 36.832 46.569 1.00 0.00 H ATOM 197 H ARG A 17 53.679 39.690 39.157 1.00 0.00 H ATOM 198 N GLN A 18 50.381 39.763 39.757 1.00 24.90 N ATOM 199 CA GLN A 18 48.953 39.709 39.498 1.00 24.93 C ATOM 200 C GLN A 18 48.691 38.454 38.672 1.00 19.54 C ATOM 201 O GLN A 18 49.614 37.707 38.356 1.00 20.59 O ATOM 202 CB GLN A 18 48.486 40.973 38.776 1.00 23.90 C ATOM 203 CG GLN A 18 48.748 42.264 39.557 1.00 26.65 C ATOM 204 CD GLN A 18 47.708 42.518 40.646 1.00 30.03 C ATOM 205 OE1 GLN A 18 46.583 42.028 40.578 1.00 32.96 O ATOM 206 NE2 GLN A 18 48.086 43.298 41.647 1.00 35.52 N ATOM 207 HE22 GLN A 18 49.048 43.692 41.665 1.00 0.00 H ATOM 208 HE21 GLN A 18 47.420 43.517 42.416 1.00 0.00 H ATOM 209 H GLN A 18 51.007 39.970 38.953 1.00 0.00 H ATOM 210 N TRP A 19 47.431 38.210 38.326 1.00 21.86 N ATOM 211 CA TRP A 19 47.085 36.989 37.601 1.00 21.13 C ATOM 212 C TRP A 19 46.726 37.278 36.149 1.00 22.19 C ATOM 213 O TRP A 19 45.880 38.129 35.860 1.00 23.99 O ATOM 214 CB TRP A 19 45.965 36.244 38.320 1.00 20.98 C ATOM 215 CG TRP A 19 46.414 35.754 39.685 1.00 21.25 C ATOM 216 CD1 TRP A 19 46.232 36.395 40.883 1.00 25.12 C ATOM 217 CD2 TRP A 19 47.128 34.535 39.989 1.00 22.17 C ATOM 218 NE1 TRP A 19 46.778 35.648 41.903 1.00 24.58 N ATOM 219 CE2 TRP A 19 47.352 34.517 41.377 1.00 25.11 C ATOM 220 CE3 TRP A 19 47.611 33.464 39.213 1.00 21.55 C ATOM 221 CZ2 TRP A 19 48.008 33.458 42.020 1.00 24.70 C ATOM 222 CZ3 TRP A 19 48.268 32.418 39.844 1.00 24.41 C ATOM 223 CH2 TRP A 19 48.470 32.425 41.239 1.00 25.52 C ATOM 224 HE1 TRP A 19 46.759 35.900 42.912 1.00 0.00 H ATOM 225 H TRP A 19 46.686 38.893 38.573 1.00 0.00 H ATOM 226 N ASP A 20 47.382 36.552 35.239 1.00 21.84 N ATOM 227 CA ASP A 20 47.118 36.615 33.805 1.00 20.69 C ATOM 228 C ASP A 20 46.078 35.569 33.431 1.00 21.86 C ATOM 229 O ASP A 20 46.249 34.390 33.743 1.00 22.07 O ATOM 230 CB ASP A 20 48.395 36.329 33.011 1.00 22.32 C ATOM 231 CG ASP A 20 49.284 37.548 32.827 1.00 28.07 C ATOM 232 OD1 ASP A 20 48.836 38.679 33.104 1.00 26.79 O ATOM 233 OD2 ASP A 20 50.439 37.367 32.382 1.00 29.77 O ATOM 234 H ASP A 20 48.124 35.904 35.572 1.00 0.00 H ATOM 235 N ASP A 21 45.018 36.000 32.763 1.00 21.35 N ATOM 236 CA ASP A 21 44.029 35.103 32.156 1.00 22.32 C ATOM 237 C ASP A 21 44.649 34.415 30.942 1.00 22.83 C ATOM 238 O ASP A 21 44.960 35.074 29.944 1.00 24.91 O ATOM 239 CB ASP A 21 42.809 35.944 31.782 1.00 23.70 C ATOM 240 CG ASP A 21 41.685 35.160 31.150 1.00 28.49 C ATOM 241 OD1 ASP A 21 41.781 33.932 30.993 1.00 24.00 O ATOM 242 OD2 ASP A 21 40.679 35.818 30.806 1.00 30.56 O ATOM 243 H ASP A 21 44.880 37.026 32.664 1.00 0.00 H ATOM 244 N ARG A 22 44.839 33.089 31.019 1.00 21.77 N ATOM 245 CA ARG A 22 45.413 32.326 29.919 1.00 22.18 C ATOM 246 C ARG A 22 44.338 31.625 29.118 1.00 22.68 C ATOM 247 O ARG A 22 44.662 30.882 28.182 1.00 25.24 O ATOM 248 CB ARG A 22 46.430 31.309 30.433 1.00 21.47 C ATOM 249 CG ARG A 22 47.490 31.900 31.389 1.00 22.55 C ATOM 250 CD ARG A 22 48.193 33.114 30.800 1.00 27.03 C ATOM 251 NE ARG A 22 48.996 32.804 29.622 1.00 27.60 N ATOM 252 CZ ARG A 22 50.299 32.536 29.653 1.00 28.49 C ATOM 253 NH1 ARG A 22 50.953 32.520 30.812 1.00 29.75 N ATOM 254 NH2 ARG A 22 50.945 32.282 28.521 1.00 31.76 N ATOM 255 HE ARG A 22 48.519 32.792 28.698 1.00 0.00 H ATOM 256 HH12 ARG A 22 51.971 32.310 30.832 1.00 0.00 H ATOM 257 HH11 ARG A 22 50.446 32.717 31.698 1.00 0.00 H ATOM 258 HH22 ARG A 22 51.963 32.072 28.539 1.00 0.00 H ATOM 259 HH21 ARG A 22 50.433 32.293 27.616 1.00 0.00 H ATOM 260 H ARG A 22 44.568 32.591 31.891 1.00 0.00 H ATOM 261 N GLY A 23 43.077 31.880 29.437 1.00 22.67 N ATOM 262 CA GLY A 23 41.958 31.389 28.661 1.00 25.36 C ATOM 263 C GLY A 23 41.049 30.433 29.400 1.00 21.77 C ATOM 264 O GLY A 23 41.418 29.834 30.419 1.00 22.12 O ATOM 265 H GLY A 23 42.883 32.457 30.280 1.00 0.00 H ATOM 266 N THR A 24 39.856 30.267 28.862 1.00 22.25 N ATOM 267 CA THR A 24 38.891 29.317 29.378 1.00 21.42 C ATOM 268 C THR A 24 39.072 27.977 28.668 1.00 18.38 C ATOM 269 O THR A 24 39.490 27.924 27.509 1.00 21.15 O ATOM 270 CB THR A 24 37.489 29.877 29.170 1.00 23.37 C ATOM 271 OG1 THR A 24 37.427 31.193 29.750 1.00 26.68 O ATOM 272 CG2 THR A 24 36.451 28.992 29.801 1.00 19.53 C ATOM 273 HG1 THR A 24 36.520 31.567 29.621 1.00 0.00 H ATOM 274 H THR A 24 39.598 30.841 28.034 1.00 0.00 H ATOM 275 N GLY A 25 38.793 26.890 29.384 1.00 20.13 N ATOM 276 CA GLY A 25 38.971 25.566 28.824 1.00 20.87 C ATOM 277 C GLY A 25 38.234 24.536 29.641 1.00 19.88 C ATOM 278 O GLY A 25 37.376 24.862 30.453 1.00 21.39 O ATOM 279 H GLY A 25 38.443 26.993 30.358 1.00 0.00 H ATOM 280 N HIS A 26 38.565 23.263 29.390 1.00 18.94 N ATOM 281 CA HIS A 26 37.996 22.161 30.154 1.00 18.90 C ATOM 282 C HIS A 26 39.107 21.302 30.724 1.00 18.87 C ATOM 283 O HIS A 26 40.081 20.994 30.031 1.00 20.15 O ATOM 284 CB HIS A 26 37.064 21.311 29.293 1.00 20.02 C ATOM 285 CG HIS A 26 35.822 22.029 28.894 1.00 21.07 C ATOM 286 ND1 HIS A 26 35.764 22.855 27.791 1.00 24.04 N ATOM 287 CD2 HIS A 26 34.604 22.088 29.481 1.00 21.69 C ATOM 288 CE1 HIS A 26 34.554 23.386 27.711 1.00 25.10 C ATOM 289 NE2 HIS A 26 33.838 22.940 28.727 1.00 24.01 N ATOM 290 H HIS A 26 39.245 23.056 28.631 1.00 0.00 H ATOM 291 N VAL A 27 38.964 20.944 32.002 1.00 20.11 N ATOM 292 CA VAL A 27 40.005 20.232 32.740 1.00 18.89 C ATOM 293 C VAL A 27 39.644 18.765 32.902 1.00 19.98 C ATOM 294 O VAL A 27 38.489 18.390 33.148 1.00 23.13 O ATOM 295 CB VAL A 27 40.289 20.891 34.110 1.00 21.04 C ATOM 296 CG1 VAL A 27 39.072 20.854 35.038 1.00 21.50 C ATOM 297 CG2 VAL A 27 41.513 20.245 34.762 1.00 22.46 C ATOM 298 H VAL A 27 38.077 21.181 32.491 1.00 0.00 H ATOM 299 N SER A 28 40.653 17.925 32.741 1.00 22.04 N ATOM 300 CA SER A 28 40.528 16.494 32.970 1.00 23.38 C ATOM 301 C SER A 28 41.806 16.022 33.633 1.00 22.77 C ATOM 302 O SER A 28 42.757 16.777 33.805 1.00 21.79 O ATOM 303 CB SER A 28 40.283 15.752 31.656 1.00 25.60 C ATOM 304 OG SER A 28 41.324 16.031 30.745 1.00 27.11 O ATOM 305 HG SER A 28 41.355 17.005 30.570 1.00 0.00 H ATOM 306 H SER A 28 41.573 18.303 32.438 1.00 0.00 H ATOM 307 N SER A 29 41.828 14.753 34.014 1.00 25.39 N ATOM 308 CA SER A 29 43.058 14.149 34.485 1.00 24.75 C ATOM 309 C SER A 29 43.365 12.931 33.630 1.00 22.38 C ATOM 310 O SER A 29 42.470 12.306 33.050 1.00 25.60 O ATOM 311 CB SER A 29 42.977 13.763 35.967 1.00 26.90 C ATOM 312 OG SER A 29 42.198 12.595 36.150 1.00 29.01 O ATOM 313 HG SER A 29 42.163 12.370 37.114 1.00 0.00 H ATOM 314 H SER A 29 40.957 14.187 33.975 1.00 0.00 H ATOM 315 N GLY A 30 44.644 12.639 33.515 1.00 23.16 N ATOM 316 CA GLY A 30 45.059 11.446 32.810 1.00 24.22 C ATOM 317 C GLY A 30 46.523 11.167 33.068 1.00 23.71 C ATOM 318 O GLY A 30 47.291 12.075 33.384 1.00 23.39 O ATOM 319 H GLY A 30 45.359 13.269 33.933 1.00 0.00 H ATOM 320 N TYR A 31 46.898 9.905 32.942 1.00 23.02 N ATOM 321 CA TYR A 31 48.304 9.567 33.062 1.00 23.36 C ATOM 322 C TYR A 31 49.061 10.052 31.832 1.00 26.35 C ATOM 323 O TYR A 31 48.645 9.810 30.698 1.00 28.04 O ATOM 324 CB TYR A 31 48.454 8.063 33.200 1.00 22.32 C ATOM 325 CG TYR A 31 49.855 7.622 33.520 1.00 23.73 C ATOM 326 CD1 TYR A 31 50.748 7.281 32.513 1.00 26.75 C ATOM 327 CD2 TYR A 31 50.271 7.527 34.842 1.00 27.09 C ATOM 328 CE1 TYR A 31 52.036 6.863 32.827 1.00 31.11 C ATOM 329 CE2 TYR A 31 51.536 7.115 35.163 1.00 27.85 C ATOM 330 CZ TYR A 31 52.410 6.784 34.157 1.00 25.83 C ATOM 331 OH TYR A 31 53.671 6.377 34.510 1.00 31.28 O ATOM 332 HH TYR A 31 54.191 6.172 33.693 1.00 0.00 H ATOM 333 H TYR A 31 46.193 9.163 32.759 1.00 0.00 H ATOM 334 N VAL A 32 50.174 10.737 32.055 1.00 22.93 N ATOM 335 CA VAL A 32 50.996 11.280 30.985 1.00 23.30 C ATOM 336 C VAL A 32 52.334 10.556 31.016 1.00 26.44 C ATOM 337 O VAL A 32 53.039 10.582 32.030 1.00 28.91 O ATOM 338 CB VAL A 32 51.159 12.799 31.121 1.00 25.60 C ATOM 339 CG1 VAL A 32 52.127 13.315 30.069 1.00 28.19 C ATOM 340 CG2 VAL A 32 49.788 13.459 30.964 1.00 24.50 C ATOM 341 H VAL A 32 50.473 10.893 33.039 1.00 0.00 H ATOM 342 N GLU A 33 52.670 9.914 29.900 1.00 28.79 N ATOM 343 CA GLU A 33 53.770 8.957 29.855 1.00 36.53 C ATOM 344 C GLU A 33 55.066 9.587 30.336 1.00 35.07 C ATOM 345 O GLU A 33 55.713 9.087 31.264 1.00 39.42 O ATOM 346 CB GLU A 33 53.929 8.463 28.418 1.00 38.35 C ATOM 347 CG GLU A 33 53.713 7.001 28.148 1.00 59.77 C ATOM 348 CD GLU A 33 53.486 6.775 26.670 1.00 41.38 C ATOM 349 OE1 GLU A 33 53.958 7.620 25.861 1.00 58.11 O ATOM 350 OE2 GLU A 33 52.922 5.747 26.257 1.00 36.93 O ATOM 351 H GLU A 33 52.130 10.101 29.031 1.00 0.00 H ATOM 352 N ARG A 34 55.458 10.696 29.704 1.00 34.57 N ATOM 353 CA ARG A 34 56.752 11.313 29.960 1.00 48.39 C ATOM 354 C ARG A 34 56.816 12.014 31.309 1.00 46.94 C ATOM 355 O ARG A 34 57.916 12.205 31.834 1.00 41.63 O ATOM 356 CB ARG A 34 57.091 12.303 28.842 1.00 39.94 C ATOM 357 CG ARG A 34 56.283 13.587 28.862 1.00 37.38 C ATOM 358 CD ARG A 34 56.743 14.561 27.774 1.00 53.81 C ATOM 359 NE ARG A 34 55.628 15.285 27.166 1.00 52.45 N ATOM 360 CZ ARG A 34 55.096 16.400 27.660 1.00 57.42 C ATOM 361 NH1 ARG A 34 55.569 16.928 28.782 1.00 58.94 N ATOM 362 NH2 ARG A 34 54.083 16.985 27.034 1.00 56.92 N ATOM 363 HE ARG A 34 55.223 14.903 26.288 1.00 0.00 H ATOM 364 HH12 ARG A 34 55.149 17.800 29.164 1.00 0.00 H ATOM 365 HH11 ARG A 34 56.359 16.470 29.279 1.00 0.00 H ATOM 366 HH22 ARG A 34 53.667 17.857 27.420 1.00 0.00 H ATOM 367 HH21 ARG A 34 53.705 16.572 26.158 1.00 0.00 H ATOM 368 H ARG A 34 54.820 11.132 29.008 1.00 0.00 H ATOM 369 N LEU A 35 55.676 12.406 31.880 1.00 34.35 N ATOM 370 CA LEU A 35 55.670 12.969 33.222 1.00 31.55 C ATOM 371 C LEU A 35 55.625 11.896 34.303 1.00 31.85 C ATOM 372 O LEU A 35 55.731 12.228 35.490 1.00 33.28 O ATOM 373 CB LEU A 35 54.487 13.931 33.381 1.00 39.04 C ATOM 374 CG LEU A 35 54.461 15.111 32.405 1.00 36.65 C ATOM 375 CD1 LEU A 35 53.305 16.054 32.705 1.00 31.81 C ATOM 376 CD2 LEU A 35 55.790 15.868 32.444 1.00 42.13 C ATOM 377 H LEU A 35 54.781 12.308 31.360 1.00 0.00 H ATOM 378 N LYS A 36 55.463 10.628 33.918 1.00 32.12 N ATOM 379 CA LYS A 36 55.460 9.498 34.846 1.00 30.39 C ATOM 380 C LYS A 36 54.396 9.635 35.930 1.00 31.16 C ATOM 381 O LYS A 36 54.622 9.284 37.090 1.00 34.10 O ATOM 382 CB LYS A 36 56.849 9.312 35.469 1.00 33.32 C ATOM 383 CG LYS A 36 57.862 8.712 34.516 1.00 38.87 C ATOM 384 CD LYS A 36 59.288 8.941 34.997 1.00 50.57 C ATOM 385 CE LYS A 36 59.824 10.268 34.467 1.00 61.17 C ATOM 386 NZ LYS A 36 60.638 10.111 33.223 1.00 71.34 N ATOM 387 HZ1 LYS A 36 61.453 9.495 33.419 1.00 0.00 H ATOM 388 HZ2 LYS A 36 60.051 9.685 32.478 1.00 0.00 H ATOM 389 HZ3 LYS A 36 60.975 11.044 32.910 1.00 0.00 H ATOM 390 H LYS A 36 55.332 10.434 32.905 1.00 0.00 H ATOM 391 N GLY A 37 53.216 10.136 35.574 1.00 26.53 N ATOM 392 CA GLY A 37 52.200 10.270 36.595 1.00 25.61 C ATOM 393 C GLY A 37 50.920 10.872 36.064 1.00 23.87 C ATOM 394 O GLY A 37 50.874 11.441 34.962 1.00 26.72 O ATOM 395 H GLY A 37 53.030 10.423 34.592 1.00 0.00 H ATOM 396 N MET A 38 49.881 10.733 36.888 1.00 24.27 N ATOM 397 CA MET A 38 48.625 11.435 36.681 1.00 23.87 C ATOM 398 C MET A 38 48.886 12.933 36.620 1.00 25.60 C ATOM 399 O MET A 38 49.681 13.479 37.393 1.00 26.76 O ATOM 400 CB MET A 38 47.635 11.117 37.807 1.00 26.47 C ATOM 401 CG MET A 38 47.199 9.641 37.852 1.00 25.20 C ATOM 402 SD MET A 38 46.506 9.065 36.281 1.00 24.22 S ATOM 403 CE MET A 38 44.983 9.993 36.198 1.00 28.40 C ATOM 404 H MET A 38 49.972 10.100 37.708 1.00 0.00 H ATOM 405 N SER A 39 48.211 13.590 35.685 1.00 22.58 N ATOM 406 CA SER A 39 48.451 14.993 35.386 1.00 23.04 C ATOM 407 C SER A 39 47.117 15.682 35.191 1.00 22.16 C ATOM 408 O SER A 39 46.116 15.043 34.865 1.00 23.86 O ATOM 409 CB SER A 39 49.294 15.145 34.126 1.00 23.61 C ATOM 410 OG SER A 39 50.531 14.464 34.226 1.00 24.79 O ATOM 411 HG SER A 39 50.364 13.499 34.371 1.00 0.00 H ATOM 412 H SER A 39 47.482 13.082 35.145 1.00 0.00 H ATOM 413 N LEU A 40 47.109 17.002 35.389 1.00 22.95 N ATOM 414 CA LEU A 40 45.955 17.825 35.048 1.00 20.43 C ATOM 415 C LEU A 40 46.112 18.347 33.624 1.00 20.61 C ATOM 416 O LEU A 40 47.173 18.866 33.257 1.00 21.92 O ATOM 417 CB LEU A 40 45.813 18.991 36.030 1.00 23.09 C ATOM 418 CG LEU A 40 45.626 18.546 37.488 1.00 23.20 C ATOM 419 CD1 LEU A 40 45.543 19.790 38.375 1.00 25.50 C ATOM 420 CD2 LEU A 40 44.389 17.660 37.628 1.00 27.11 C ATOM 421 H LEU A 40 47.950 17.456 35.798 1.00 0.00 H ATOM 422 N LEU A 41 45.059 18.182 32.821 1.00 20.09 N ATOM 423 CA LEU A 41 45.049 18.529 31.403 1.00 19.51 C ATOM 424 C LEU A 41 43.951 19.544 31.150 1.00 19.54 C ATOM 425 O LEU A 41 42.812 19.328 31.564 1.00 22.01 O ATOM 426 CB LEU A 41 44.780 17.284 30.541 1.00 20.57 C ATOM 427 CG LEU A 41 45.618 16.086 30.972 1.00 27.10 C ATOM 428 CD1 LEU A 41 45.096 14.810 30.343 1.00 27.95 C ATOM 429 CD2 LEU A 41 47.024 16.340 30.530 1.00 26.60 C ATOM 430 H LEU A 41 44.191 17.781 33.231 1.00 0.00 H ATOM 431 N VAL A 42 44.277 20.647 30.474 1.00 17.61 N ATOM 432 CA VAL A 42 43.267 21.626 30.091 1.00 17.65 C ATOM 433 C VAL A 42 43.315 21.809 28.580 1.00 18.26 C ATOM 434 O VAL A 42 44.378 22.095 28.016 1.00 19.83 O ATOM 435 CB VAL A 42 43.454 22.985 30.793 1.00 18.43 C ATOM 436 CG1 VAL A 42 42.402 23.990 30.279 1.00 20.50 C ATOM 437 CG2 VAL A 42 43.390 22.822 32.320 1.00 19.59 C ATOM 438 H VAL A 42 45.271 20.812 30.215 1.00 0.00 H ATOM 439 N ARG A 43 42.173 21.602 27.931 1.00 18.24 N ATOM 440 CA ARG A 43 42.018 21.928 26.519 1.00 19.01 C ATOM 441 C ARG A 43 41.409 23.319 26.429 1.00 19.30 C ATOM 442 O ARG A 43 40.431 23.610 27.117 1.00 20.05 O ATOM 443 CB ARG A 43 41.117 20.908 25.818 1.00 19.36 C ATOM 444 CG ARG A 43 41.519 19.448 26.021 1.00 22.54 C ATOM 445 CD ARG A 43 42.958 19.165 25.600 1.00 21.79 C ATOM 446 NE ARG A 43 43.243 19.507 24.205 1.00 24.38 N ATOM 447 CZ ARG A 43 44.145 18.878 23.449 1.00 19.00 C ATOM 448 NH1 ARG A 43 44.849 17.861 23.941 1.00 23.58 N ATOM 449 NH2 ARG A 43 44.340 19.274 22.198 1.00 22.43 N ATOM 450 HE ARG A 43 42.709 20.290 23.776 1.00 0.00 H ATOM 451 HH12 ARG A 43 45.550 17.377 23.344 1.00 0.00 H ATOM 452 HH11 ARG A 43 44.698 17.551 24.922 1.00 0.00 H ATOM 453 HH22 ARG A 43 45.041 18.789 21.602 1.00 0.00 H ATOM 454 HH21 ARG A 43 43.792 20.069 21.813 1.00 0.00 H ATOM 455 H ARG A 43 41.366 21.195 28.446 1.00 0.00 H ATOM 456 N ALA A 44 42.002 24.180 25.612 1.00 19.09 N ATOM 457 CA ALA A 44 41.491 25.539 25.453 1.00 19.99 C ATOM 458 C ALA A 44 40.156 25.554 24.722 1.00 21.08 C ATOM 459 O ALA A 44 39.964 24.844 23.735 1.00 22.19 O ATOM 460 CB ALA A 44 42.497 26.392 24.679 1.00 23.96 C ATOM 461 H ALA A 44 42.843 23.883 25.077 1.00 0.00 H ATOM 462 N GLU A 45 39.239 26.398 25.204 1.00 20.67 N ATOM 463 CA GLU A 45 37.983 26.619 24.497 1.00 22.76 C ATOM 464 C GLU A 45 38.186 27.355 23.181 1.00 24.26 C ATOM 465 O GLU A 45 37.418 27.160 22.227 1.00 25.72 O ATOM 466 CB GLU A 45 37.022 27.418 25.379 1.00 25.15 C ATOM 467 CG GLU A 45 36.213 26.602 26.329 1.00 34.65 C ATOM 468 CD GLU A 45 34.935 27.318 26.730 1.00 34.19 C ATOM 469 OE1 GLU A 45 34.933 28.572 26.764 1.00 33.44 O ATOM 470 OE2 GLU A 45 33.930 26.627 26.981 1.00 34.43 O ATOM 471 H GLU A 45 39.423 26.903 26.094 1.00 0.00 H ATOM 472 N SER A 46 39.203 28.202 23.102 1.00 24.39 N ATOM 473 CA SER A 46 39.356 29.054 21.932 1.00 27.83 C ATOM 474 C SER A 46 39.578 28.216 20.681 1.00 25.90 C ATOM 475 O SER A 46 39.031 28.519 19.615 1.00 25.71 O ATOM 476 CB SER A 46 40.524 30.014 22.146 1.00 28.79 C ATOM 477 OG SER A 46 41.728 29.307 22.361 1.00 29.84 O ATOM 478 HG SER A 46 42.468 29.951 22.497 1.00 0.00 H ATOM 479 H SER A 46 39.893 28.258 23.878 1.00 0.00 H ATOM 480 N ASP A 47 40.379 27.155 20.794 1.00 21.51 N ATOM 481 CA ASP A 47 40.719 26.388 19.602 1.00 25.50 C ATOM 482 C ASP A 47 40.946 24.908 19.879 1.00 22.89 C ATOM 483 O ASP A 47 41.483 24.213 19.006 1.00 27.73 O ATOM 484 CB ASP A 47 41.975 26.969 18.920 1.00 28.45 C ATOM 485 CG ASP A 47 43.199 26.958 19.823 1.00 38.60 C ATOM 486 OD1 ASP A 47 43.111 26.416 20.944 1.00 26.58 O ATOM 487 OD2 ASP A 47 44.263 27.472 19.399 1.00 35.84 O ATOM 488 H ASP A 47 40.757 26.878 21.723 1.00 0.00 H ATOM 489 N GLY A 48 40.598 24.407 21.056 1.00 21.77 N ATOM 490 CA GLY A 48 40.795 23.021 21.385 1.00 23.28 C ATOM 491 C GLY A 48 42.218 22.611 21.684 1.00 22.85 C ATOM 492 O GLY A 48 42.437 21.433 21.972 1.00 22.83 O ATOM 493 H GLY A 48 40.169 25.036 21.764 1.00 0.00 H ATOM 494 N SER A 49 43.175 23.543 21.675 1.00 22.44 N ATOM 495 CA SER A 49 44.579 23.187 21.860 1.00 24.09 C ATOM 496 C SER A 49 44.855 22.742 23.298 1.00 23.76 C ATOM 497 O SER A 49 44.077 22.985 24.219 1.00 21.06 O ATOM 498 CB SER A 49 45.489 24.371 21.499 1.00 23.36 C ATOM 499 OG SER A 49 45.197 25.516 22.262 1.00 27.75 O ATOM 500 HG SER A 49 44.259 25.788 22.101 1.00 0.00 H ATOM 501 H SER A 49 42.915 24.540 21.534 1.00 0.00 H ATOM 502 N LEU A 50 45.988 22.068 23.483 1.00 22.25 N ATOM 503 CA LEU A 50 46.431 21.652 24.813 1.00 17.72 C ATOM 504 C LEU A 50 47.017 22.871 25.503 1.00 18.67 C ATOM 505 O LEU A 50 48.136 23.281 25.209 1.00 22.80 O ATOM 506 CB LEU A 50 47.461 20.536 24.703 1.00 19.52 C ATOM 507 CG LEU A 50 47.953 19.982 26.036 1.00 19.97 C ATOM 508 CD1 LEU A 50 46.817 19.386 26.845 1.00 20.27 C ATOM 509 CD2 LEU A 50 49.020 18.931 25.801 1.00 23.10 C ATOM 510 H LEU A 50 46.575 21.831 22.658 1.00 0.00 H ATOM 511 N LEU A 51 46.236 23.454 26.413 1.00 18.46 N ATOM 512 CA LEU A 51 46.636 24.667 27.123 1.00 19.14 C ATOM 513 C LEU A 51 47.545 24.346 28.290 1.00 21.15 C ATOM 514 O LEU A 51 48.571 24.998 28.469 1.00 22.02 O ATOM 515 CB LEU A 51 45.390 25.403 27.606 1.00 21.82 C ATOM 516 CG LEU A 51 45.577 26.667 28.454 1.00 21.61 C ATOM 517 CD1 LEU A 51 46.458 27.688 27.699 1.00 22.91 C ATOM 518 CD2 LEU A 51 44.193 27.248 28.785 1.00 22.16 C ATOM 519 H LEU A 51 45.310 23.031 26.625 1.00 0.00 H ATOM 520 N LEU A 52 47.206 23.327 29.068 1.00 19.90 N ATOM 521 CA LEU A 52 47.939 23.004 30.287 1.00 20.79 C ATOM 522 C LEU A 52 48.120 21.499 30.384 1.00 19.74 C ATOM 523 O LEU A 52 47.186 20.733 30.143 1.00 20.44 O ATOM 524 CB LEU A 52 47.186 23.512 31.519 1.00 22.64 C ATOM 525 CG LEU A 52 47.891 23.211 32.851 1.00 23.82 C ATOM 526 CD1 LEU A 52 49.125 24.075 32.971 1.00 24.81 C ATOM 527 CD2 LEU A 52 46.944 23.470 33.994 1.00 26.36 C ATOM 528 H LEU A 52 46.391 22.739 28.800 1.00 0.00 H ATOM 529 N GLU A 53 49.338 21.073 30.727 1.00 21.16 N ATOM 530 CA GLU A 53 49.607 19.668 31.024 1.00 20.51 C ATOM 531 C GLU A 53 50.547 19.664 32.224 1.00 24.81 C ATOM 532 O GLU A 53 51.753 19.862 32.069 1.00 28.68 O ATOM 533 CB GLU A 53 50.225 18.969 29.827 1.00 25.18 C ATOM 534 CG GLU A 53 50.470 17.475 30.018 1.00 27.93 C ATOM 535 CD GLU A 53 51.039 16.866 28.761 1.00 34.16 C ATOM 536 OE1 GLU A 53 52.195 17.187 28.449 1.00 36.69 O ATOM 537 OE2 GLU A 53 50.305 16.127 28.070 1.00 39.35 O ATOM 538 H GLU A 53 50.117 21.760 30.784 1.00 0.00 H ATOM 539 N SER A 54 49.990 19.465 33.411 1.00 22.49 N ATOM 540 CA SER A 54 50.699 19.700 34.669 1.00 21.35 C ATOM 541 C SER A 54 50.673 18.414 35.484 1.00 22.10 C ATOM 542 O SER A 54 49.608 17.976 35.918 1.00 23.76 O ATOM 543 CB SER A 54 50.047 20.852 35.436 1.00 25.32 C ATOM 544 OG SER A 54 50.632 21.022 36.731 1.00 25.99 O ATOM 545 HG SER A 54 51.597 21.219 36.633 1.00 0.00 H ATOM 546 H SER A 54 49.007 19.127 33.449 1.00 0.00 H ATOM 547 N LYS A 55 51.843 17.819 35.704 1.00 23.81 N ATOM 548 CA LYS A 55 51.905 16.639 36.558 1.00 25.02 C ATOM 549 C LYS A 55 51.381 16.942 37.954 1.00 27.48 C ATOM 550 O LYS A 55 51.652 18.007 38.514 1.00 27.25 O ATOM 551 CB LYS A 55 53.345 16.130 36.654 1.00 28.15 C ATOM 552 CG LYS A 55 53.456 14.867 37.513 1.00 34.15 C ATOM 553 CD LYS A 55 54.895 14.483 37.773 1.00 35.45 C ATOM 554 CE LYS A 55 54.953 13.095 38.406 1.00 37.05 C ATOM 555 NZ LYS A 55 56.293 12.489 38.230 1.00 41.94 N ATOM 556 HZ1 LYS A 55 56.503 12.403 37.215 1.00 0.00 H ATOM 557 HZ2 LYS A 55 57.008 13.094 38.683 1.00 0.00 H ATOM 558 HZ3 LYS A 55 56.306 11.546 38.669 1.00 0.00 H ATOM 559 H LYS A 55 52.710 18.194 35.268 1.00 0.00 H ATOM 560 N ILE A 56 50.614 16.001 38.522 1.00 24.38 N ATOM 561 CA ILE A 56 50.242 16.111 39.929 1.00 28.16 C ATOM 562 C ILE A 56 51.431 15.603 40.731 1.00 36.24 C ATOM 563 O ILE A 56 51.579 14.397 40.949 1.00 30.12 O ATOM 564 CB ILE A 56 48.955 15.336 40.266 1.00 28.61 C ATOM 565 CG1 ILE A 56 47.789 15.809 39.399 1.00 27.58 C ATOM 566 CG2 ILE A 56 48.598 15.522 41.745 1.00 27.76 C ATOM 567 CD1 ILE A 56 46.507 15.040 39.645 1.00 28.37 C ATOM 568 H ILE A 56 50.283 15.191 37.959 1.00 0.00 H ATOM 569 N ASN A 57 52.306 16.516 41.133 1.00 30.84 N ATOM 570 CA ASN A 57 53.514 16.127 41.841 1.00 37.11 C ATOM 571 C ASN A 57 53.139 15.696 43.251 1.00 30.97 C ATOM 572 O ASN A 57 52.340 16.375 43.908 1.00 35.32 O ATOM 573 CB ASN A 57 54.505 17.287 41.877 1.00 41.90 C ATOM 574 CG ASN A 57 55.821 16.912 42.522 1.00 48.10 C ATOM 575 OD1 ASN A 57 55.898 16.703 43.733 1.00 53.80 O ATOM 576 ND2 ASN A 57 56.872 16.832 41.712 1.00 61.55 N ATOM 577 HD22 ASN A 57 56.760 17.017 40.695 1.00 0.00 H ATOM 578 HD21 ASN A 57 57.806 16.584 42.096 1.00 0.00 H ATOM 579 H ASN A 57 52.125 17.522 40.939 1.00 0.00 H ATOM 580 N PRO A 58 53.673 14.577 43.742 1.00 33.88 N ATOM 581 CA PRO A 58 53.284 14.109 45.084 1.00 39.78 C ATOM 582 C PRO A 58 53.637 15.082 46.194 1.00 38.96 C ATOM 583 O PRO A 58 52.994 15.056 47.252 1.00 41.24 O ATOM 584 CB PRO A 58 54.056 12.788 45.232 1.00 44.25 C ATOM 585 CG PRO A 58 54.460 12.404 43.837 1.00 47.70 C ATOM 586 CD PRO A 58 54.650 13.688 43.097 1.00 37.14 C ATOM 587 N ASN A 59 54.629 15.943 45.984 1.00 38.51 N ATOM 588 CA ASN A 59 55.121 16.839 47.024 1.00 47.18 C ATOM 589 C ASN A 59 54.562 18.254 46.939 1.00 47.66 C ATOM 590 O ASN A 59 54.805 19.052 47.850 1.00 38.96 O ATOM 591 CB ASN A 59 56.652 16.908 46.976 1.00 48.36 C ATOM 592 CG ASN A 59 57.298 15.539 47.041 1.00 58.96 C ATOM 593 OD1 ASN A 59 56.897 14.689 47.837 1.00 53.41 O ATOM 594 ND2 ASN A 59 58.305 15.319 46.204 1.00 59.42 N ATOM 595 HD22 ASN A 59 58.610 16.067 45.549 1.00 0.00 H ATOM 596 HD21 ASN A 59 58.789 14.399 46.204 1.00 0.00 H ATOM 597 H ASN A 59 55.070 15.978 45.043 1.00 0.00 H ATOM 598 N THR A 60 53.823 18.588 45.884 1.00 35.66 N ATOM 599 CA THR A 60 53.354 19.956 45.713 1.00 36.01 C ATOM 600 C THR A 60 52.219 20.266 46.678 1.00 27.96 C ATOM 601 O THR A 60 51.309 19.462 46.875 1.00 32.44 O ATOM 602 CB THR A 60 52.889 20.176 44.272 1.00 32.33 C ATOM 603 OG1 THR A 60 53.997 20.000 43.390 1.00 38.18 O ATOM 604 CG2 THR A 60 52.329 21.590 44.091 1.00 33.75 C ATOM 605 HG1 THR A 60 53.700 20.142 42.456 1.00 0.00 H ATOM 606 H THR A 60 53.578 17.866 45.176 1.00 0.00 H ATOM 607 N ALA A 61 52.272 21.449 47.287 1.00 30.75 N ATOM 608 CA ALA A 61 51.171 21.930 48.114 1.00 31.56 C ATOM 609 C ALA A 61 50.111 22.558 47.216 1.00 32.42 C ATOM 610 O ALA A 61 50.237 23.713 46.806 1.00 35.91 O ATOM 611 CB ALA A 61 51.676 22.933 49.145 1.00 35.55 C ATOM 612 H ALA A 61 53.117 22.043 47.170 1.00 0.00 H ATOM 613 N TYR A 62 49.051 21.811 46.912 1.00 33.08 N ATOM 614 CA TYR A 62 47.896 22.405 46.247 1.00 29.18 C ATOM 615 C TYR A 62 47.016 23.086 47.285 1.00 33.50 C ATOM 616 O TYR A 62 46.829 22.577 48.393 1.00 34.52 O ATOM 617 CB TYR A 62 47.088 21.353 45.477 1.00 28.83 C ATOM 618 CG TYR A 62 47.827 20.786 44.290 1.00 31.82 C ATOM 619 CD1 TYR A 62 47.644 21.310 43.018 1.00 29.82 C ATOM 620 CD2 TYR A 62 48.717 19.739 44.440 1.00 26.74 C ATOM 621 CE1 TYR A 62 48.329 20.811 41.941 1.00 28.79 C ATOM 622 CE2 TYR A 62 49.418 19.231 43.364 1.00 30.33 C ATOM 623 CZ TYR A 62 49.213 19.769 42.110 1.00 29.97 C ATOM 624 OH TYR A 62 49.908 19.256 41.044 1.00 30.92 O ATOM 625 HH TYR A 62 49.654 19.743 40.220 1.00 0.00 H ATOM 626 H TYR A 62 49.047 20.799 47.150 1.00 0.00 H ATOM 627 N GLN A 63 46.457 24.235 46.914 1.00 29.53 N ATOM 628 CA GLN A 63 45.648 25.050 47.814 1.00 31.37 C ATOM 629 C GLN A 63 44.265 25.250 47.211 1.00 33.93 C ATOM 630 O GLN A 63 44.140 25.788 46.106 1.00 30.93 O ATOM 631 CB GLN A 63 46.321 26.402 48.072 1.00 31.55 C ATOM 632 CG GLN A 63 47.756 26.303 48.581 1.00 33.04 C ATOM 633 CD GLN A 63 48.667 27.387 48.024 1.00 43.55 C ATOM 634 OE1 GLN A 63 48.390 28.580 48.154 1.00 40.51 O ATOM 635 NE2 GLN A 63 49.757 26.970 47.391 1.00 38.76 N ATOM 636 HE22 GLN A 63 49.951 25.952 47.305 1.00 0.00 H ATOM 637 HE21 GLN A 63 50.417 27.661 46.981 1.00 0.00 H ATOM 638 H GLN A 63 46.603 24.567 45.939 1.00 0.00 H ATOM 639 N LYS A 64 43.227 24.825 47.931 1.00 30.86 N ATOM 640 CA LYS A 64 41.863 25.128 47.520 1.00 32.37 C ATOM 641 C LYS A 64 41.550 26.476 48.153 1.00 36.42 C ATOM 642 O LYS A 64 41.109 26.563 49.300 1.00 41.18 O ATOM 643 CB LYS A 64 40.887 24.036 47.934 1.00 37.84 C ATOM 644 CG LYS A 64 39.492 24.257 47.363 1.00 38.19 C ATOM 645 CD LYS A 64 38.892 22.980 46.804 1.00 43.77 C ATOM 646 CE LYS A 64 38.572 21.986 47.904 1.00 43.14 C ATOM 647 NZ LYS A 64 37.341 21.209 47.599 1.00 61.48 N ATOM 648 HZ1 LYS A 64 36.537 21.861 47.501 1.00 0.00 H ATOM 649 HZ2 LYS A 64 37.475 20.685 46.711 1.00 0.00 H ATOM 650 HZ3 LYS A 64 37.154 20.540 48.373 1.00 0.00 H ATOM 651 H LYS A 64 43.393 24.271 48.795 1.00 0.00 H ATOM 652 N GLN A 65 41.819 27.546 47.402 1.00 32.40 N ATOM 653 CA GLN A 65 41.814 28.881 47.991 1.00 39.10 C ATOM 654 C GLN A 65 40.393 29.380 48.200 1.00 44.42 C ATOM 655 O GLN A 65 40.108 30.066 49.187 1.00 49.91 O ATOM 656 CB GLN A 65 42.614 29.846 47.116 1.00 35.15 C ATOM 657 CG GLN A 65 42.846 31.205 47.750 1.00 37.75 C ATOM 658 CD GLN A 65 43.726 32.100 46.900 1.00 32.54 C ATOM 659 OE1 GLN A 65 43.292 33.161 46.443 1.00 37.08 O ATOM 660 NE2 GLN A 65 44.970 31.690 46.700 1.00 36.41 N ATOM 661 HE22 GLN A 65 45.292 30.788 47.105 1.00 0.00 H ATOM 662 HE21 GLN A 65 45.625 32.270 46.138 1.00 0.00 H ATOM 663 H GLN A 65 42.033 27.428 46.391 1.00 0.00 H ATOM 664 N GLN A 66 39.490 29.062 47.281 1.00 38.23 N ATOM 665 CA GLN A 66 38.064 29.230 47.510 1.00 45.05 C ATOM 666 C GLN A 66 37.368 27.955 47.062 1.00 42.52 C ATOM 667 O GLN A 66 38.006 27.014 46.575 1.00 42.92 O ATOM 668 CB GLN A 66 37.512 30.460 46.779 1.00 47.83 C ATOM 669 CG GLN A 66 38.373 31.694 46.948 1.00 54.27 C ATOM 670 CD GLN A 66 37.609 32.977 46.733 1.00 63.34 C ATOM 671 OE1 GLN A 66 36.413 33.059 47.025 1.00 60.56 O ATOM 672 NE2 GLN A 66 38.298 33.999 46.234 1.00 42.79 N ATOM 673 HE22 GLN A 66 39.305 33.883 46.002 1.00 0.00 H ATOM 674 HE21 GLN A 66 37.830 34.914 46.075 1.00 0.00 H ATOM 675 H GLN A 66 39.812 28.681 46.369 1.00 0.00 H ATOM 676 N ASP A 67 36.046 27.923 47.217 1.00 37.42 N ATOM 677 CA ASP A 67 35.299 26.738 46.825 1.00 35.83 C ATOM 678 C ASP A 67 35.496 26.369 45.358 1.00 31.66 C ATOM 679 O ASP A 67 35.164 25.244 44.973 1.00 33.31 O ATOM 680 CB ASP A 67 33.806 26.931 47.110 1.00 39.47 C ATOM 681 CG ASP A 67 33.229 28.168 46.444 1.00 49.29 C ATOM 682 OD1 ASP A 67 34.005 28.993 45.923 1.00 51.16 O ATOM 683 OD2 ASP A 67 31.987 28.309 46.436 1.00 55.79 O ATOM 684 H ASP A 67 35.548 28.744 47.618 1.00 0.00 H ATOM 685 N THR A 68 36.018 27.279 44.530 1.00 32.42 N ATOM 686 CA THR A 68 36.160 27.005 43.101 1.00 28.32 C ATOM 687 C THR A 68 37.547 27.349 42.566 1.00 28.50 C ATOM 688 O THR A 68 37.701 27.534 41.353 1.00 27.89 O ATOM 689 CB THR A 68 35.107 27.771 42.291 1.00 29.58 C ATOM 690 OG1 THR A 68 35.213 29.177 42.564 1.00 29.41 O ATOM 691 CG2 THR A 68 33.706 27.291 42.634 1.00 35.14 C ATOM 692 HG1 THR A 68 34.531 29.666 42.039 1.00 0.00 H ATOM 693 H THR A 68 36.328 28.197 44.908 1.00 0.00 H ATOM 694 N LEU A 69 38.550 27.483 43.433 1.00 24.69 N ATOM 695 CA LEU A 69 39.906 27.815 43.015 1.00 26.02 C ATOM 696 C LEU A 69 40.878 26.769 43.531 1.00 28.70 C ATOM 697 O LEU A 69 40.854 26.432 44.719 1.00 29.07 O ATOM 698 CB LEU A 69 40.330 29.194 43.536 1.00 29.45 C ATOM 699 CG LEU A 69 39.957 30.412 42.704 1.00 23.63 C ATOM 700 CD1 LEU A 69 40.169 31.671 43.522 1.00 23.51 C ATOM 701 CD2 LEU A 69 40.782 30.452 41.418 1.00 25.98 C ATOM 702 H LEU A 69 38.358 27.346 44.446 1.00 0.00 H ATOM 703 N ILE A 70 41.740 26.273 42.646 1.00 24.16 N ATOM 704 CA ILE A 70 42.866 25.424 43.010 1.00 25.67 C ATOM 705 C ILE A 70 44.133 26.127 42.545 1.00 28.96 C ATOM 706 O ILE A 70 44.258 26.471 41.363 1.00 25.88 O ATOM 707 CB ILE A 70 42.758 24.021 42.395 1.00 25.84 C ATOM 708 CG1 ILE A 70 41.506 23.307 42.924 1.00 27.29 C ATOM 709 CG2 ILE A 70 44.014 23.201 42.708 1.00 26.52 C ATOM 710 CD1 ILE A 70 41.246 21.982 42.232 1.00 27.66 C ATOM 711 H ILE A 70 41.602 26.504 41.641 1.00 0.00 H ATOM 712 N VAL A 71 45.066 26.350 43.472 1.00 25.34 N ATOM 713 CA VAL A 71 46.264 27.151 43.225 1.00 24.06 C ATOM 714 C VAL A 71 47.496 26.366 43.650 1.00 24.81 C ATOM 715 O VAL A 71 47.490 25.716 44.702 1.00 28.95 O ATOM 716 CB VAL A 71 46.211 28.493 43.993 1.00 29.53 C ATOM 717 CG1 VAL A 71 47.424 29.367 43.645 1.00 31.35 C ATOM 718 CG2 VAL A 71 44.908 29.216 43.727 1.00 26.50 C ATOM 719 H VAL A 71 44.935 25.934 44.416 1.00 0.00 H ATOM 720 N TRP A 72 48.557 26.433 42.847 1.00 25.95 N ATOM 721 CA TRP A 72 49.788 25.743 43.228 1.00 26.61 C ATOM 722 C TRP A 72 50.999 26.350 42.538 1.00 27.03 C ATOM 723 O TRP A 72 50.883 27.084 41.550 1.00 27.62 O ATOM 724 CB TRP A 72 49.704 24.238 42.920 1.00 25.26 C ATOM 725 CG TRP A 72 49.787 23.873 41.453 1.00 25.74 C ATOM 726 CD1 TRP A 72 50.889 23.445 40.773 1.00 23.38 C ATOM 727 CD2 TRP A 72 48.716 23.906 40.501 1.00 24.09 C ATOM 728 NE1 TRP A 72 50.570 23.204 39.452 1.00 28.42 N ATOM 729 CE2 TRP A 72 49.245 23.488 39.263 1.00 23.71 C ATOM 730 CE3 TRP A 72 47.368 24.263 40.580 1.00 23.74 C ATOM 731 CZ2 TRP A 72 48.457 23.387 38.103 1.00 23.59 C ATOM 732 CZ3 TRP A 72 46.585 24.174 39.438 1.00 24.26 C ATOM 733 CH2 TRP A 72 47.137 23.742 38.211 1.00 24.95 C ATOM 734 HE1 TRP A 72 51.227 22.863 38.722 1.00 0.00 H ATOM 735 H TRP A 72 48.510 26.971 41.958 1.00 0.00 H ATOM 736 N SER A 73 52.173 26.037 43.086 1.00 28.39 N ATOM 737 CA SER A 73 53.442 26.388 42.469 1.00 28.58 C ATOM 738 C SER A 73 53.867 25.255 41.542 1.00 32.65 C ATOM 739 O SER A 73 54.073 24.120 41.989 1.00 30.72 O ATOM 740 CB SER A 73 54.508 26.650 43.533 1.00 34.96 C ATOM 741 OG SER A 73 55.789 26.760 42.943 1.00 36.64 O ATOM 742 HG SER A 73 55.790 27.510 42.297 1.00 0.00 H ATOM 743 H SER A 73 52.182 25.522 43.989 1.00 0.00 H ATOM 744 N GLU A 74 53.986 25.564 40.252 1.00 31.83 N ATOM 745 CA GLU A 74 54.386 24.563 39.277 1.00 33.23 C ATOM 746 C GLU A 74 55.900 24.410 39.236 1.00 37.48 C ATOM 747 O GLU A 74 56.415 23.306 39.031 1.00 41.65 O ATOM 748 CB GLU A 74 53.824 24.950 37.904 1.00 31.66 C ATOM 749 CG GLU A 74 54.281 24.070 36.762 1.00 29.96 C ATOM 750 CD GLU A 74 53.611 22.716 36.751 1.00 32.21 C ATOM 751 OE1 GLU A 74 52.667 22.508 37.539 1.00 31.44 O ATOM 752 OE2 GLU A 74 54.040 21.859 35.954 1.00 45.06 O ATOM 753 H GLU A 74 53.790 26.536 39.938 1.00 0.00 H ATOM 754 N ALA A 75 56.618 25.505 39.436 1.00 35.27 N ATOM 755 CA ALA A 75 58.073 25.516 39.472 1.00 39.77 C ATOM 756 C ALA A 75 58.482 26.789 40.193 1.00 49.79 C ATOM 757 O ALA A 75 57.635 27.594 40.589 1.00 40.04 O ATOM 758 CB ALA A 75 58.672 25.438 38.066 1.00 36.34 C ATOM 759 H ALA A 75 56.115 26.405 39.575 1.00 0.00 H ATOM 760 N GLU A 76 59.786 26.972 40.372 1.00 48.04 N ATOM 761 CA GLU A 76 60.246 28.233 40.933 1.00 53.52 C ATOM 762 C GLU A 76 59.908 29.358 39.967 1.00 47.06 C ATOM 763 O GLU A 76 60.118 29.235 38.756 1.00 48.77 O ATOM 764 CB GLU A 76 61.747 28.188 41.215 1.00 62.11 C ATOM 765 CG GLU A 76 62.231 29.351 42.068 1.00 78.68 C ATOM 766 CD GLU A 76 63.603 29.110 42.662 1.00 94.46 C ATOM 767 OE1 GLU A 76 64.521 28.727 41.909 1.00 98.72 O ATOM 768 OE2 GLU A 76 63.762 29.302 43.886 1.00101.96 O ATOM 769 H GLU A 76 60.465 26.227 40.116 1.00 0.00 H ATOM 770 N ASN A 77 59.341 30.439 40.500 1.00 51.02 N ATOM 771 CA ASN A 77 58.899 31.567 39.683 1.00 55.40 C ATOM 772 C ASN A 77 57.842 31.131 38.670 1.00 48.30 C ATOM 773 O ASN A 77 57.823 31.596 37.528 1.00 49.95 O ATOM 774 CB ASN A 77 60.083 32.234 38.974 1.00 63.72 C ATOM 775 CG ASN A 77 60.631 33.425 39.735 1.00 76.56 C ATOM 776 OD1 ASN A 77 60.496 33.513 40.954 1.00 76.67 O ATOM 777 ND2 ASN A 77 61.264 34.346 39.015 1.00 85.42 N ATOM 778 HD22 ASN A 77 61.354 34.230 37.985 1.00 0.00 H ATOM 779 HD21 ASN A 77 61.669 35.183 39.481 1.00 0.00 H ATOM 780 H ASN A 77 59.209 30.482 41.531 1.00 0.00 H ATOM 781 N TYR A 78 56.957 30.214 39.075 1.00 43.47 N ATOM 782 CA TYR A 78 55.926 29.747 38.147 1.00 39.40 C ATOM 783 C TYR A 78 54.723 29.210 38.927 1.00 36.22 C ATOM 784 O TYR A 78 54.745 28.076 39.413 1.00 31.37 O ATOM 785 CB TYR A 78 56.480 28.704 37.201 1.00 39.31 C ATOM 786 CG TYR A 78 55.482 28.354 36.151 1.00 44.82 C ATOM 787 CD1 TYR A 78 54.527 29.277 35.746 1.00 56.76 C ATOM 788 CD2 TYR A 78 55.463 27.106 35.587 1.00 54.37 C ATOM 789 CE1 TYR A 78 53.596 28.963 34.796 1.00 52.69 C ATOM 790 CE2 TYR A 78 54.533 26.785 34.652 1.00 59.36 C ATOM 791 CZ TYR A 78 53.604 27.713 34.249 1.00 44.46 C ATOM 792 OH TYR A 78 52.683 27.367 33.290 1.00 65.25 O ATOM 793 HH TYR A 78 52.089 28.138 33.111 1.00 0.00 H ATOM 794 H TYR A 78 57.001 29.835 40.043 1.00 0.00 H ATOM 795 N ASP A 79 53.667 30.009 38.986 1.00 27.20 N ATOM 796 CA ASP A 79 52.496 29.711 39.788 1.00 27.10 C ATOM 797 C ASP A 79 51.263 29.654 38.906 1.00 26.75 C ATOM 798 O ASP A 79 51.085 30.491 38.007 1.00 24.96 O ATOM 799 CB ASP A 79 52.316 30.751 40.880 1.00 28.06 C ATOM 800 CG ASP A 79 53.450 30.719 41.879 1.00 40.90 C ATOM 801 OD1 ASP A 79 54.467 31.414 41.655 1.00 46.65 O ATOM 802 OD2 ASP A 79 53.332 29.965 42.859 1.00 46.19 O ATOM 803 H ASP A 79 53.679 30.889 38.432 1.00 0.00 H ATOM 804 N LEU A 80 50.428 28.655 39.176 1.00 26.13 N ATOM 805 CA LEU A 80 49.270 28.324 38.361 1.00 23.23 C ATOM 806 C LEU A 80 48.008 28.334 39.207 1.00 23.09 C ATOM 807 O LEU A 80 48.040 28.059 40.413 1.00 24.29 O ATOM 808 CB LEU A 80 49.422 26.933 37.725 1.00 22.44 C ATOM 809 CG LEU A 80 50.211 26.911 36.423 1.00 26.63 C ATOM 810 CD1 LEU A 80 50.606 25.482 36.098 1.00 29.08 C ATOM 811 CD2 LEU A 80 49.345 27.460 35.314 1.00 31.09 C ATOM 812 H LEU A 80 50.614 28.076 40.020 1.00 0.00 H ATOM 813 N ALA A 81 46.883 28.616 38.561 1.00 21.06 N ATOM 814 CA ALA A 81 45.598 28.519 39.226 1.00 21.03 C ATOM 815 C ALA A 81 44.555 28.044 38.232 1.00 22.17 C ATOM 816 O ALA A 81 44.586 28.419 37.056 1.00 23.39 O ATOM 817 CB ALA A 81 45.149 29.848 39.844 1.00 23.53 C ATOM 818 H ALA A 81 46.924 28.910 37.564 1.00 0.00 H ATOM 819 N LEU A 82 43.665 27.188 38.717 1.00 22.69 N ATOM 820 CA LEU A 82 42.476 26.751 37.992 1.00 19.77 C ATOM 821 C LEU A 82 41.257 27.316 38.704 1.00 23.15 C ATOM 822 O LEU A 82 41.068 27.094 39.911 1.00 24.82 O ATOM 823 CB LEU A 82 42.385 25.227 37.937 1.00 21.69 C ATOM 824 CG LEU A 82 43.413 24.450 37.130 1.00 24.40 C ATOM 825 CD1 LEU A 82 43.130 22.946 37.279 1.00 25.61 C ATOM 826 CD2 LEU A 82 43.364 24.868 35.668 1.00 23.74 C ATOM 827 H LEU A 82 43.824 26.805 39.671 1.00 0.00 H ATOM 828 N SER A 83 40.426 28.031 37.971 1.00 21.65 N ATOM 829 CA SER A 83 39.202 28.610 38.508 1.00 19.82 C ATOM 830 C SER A 83 38.020 27.908 37.864 1.00 22.98 C ATOM 831 O SER A 83 37.908 27.909 36.640 1.00 23.27 O ATOM 832 CB SER A 83 39.165 30.108 38.217 1.00 22.39 C ATOM 833 OG SER A 83 37.946 30.676 38.650 1.00 24.50 O ATOM 834 HG SER A 83 37.946 31.646 38.451 1.00 0.00 H ATOM 835 H SER A 83 40.654 28.188 36.968 1.00 0.00 H ATOM 836 N PHE A 84 37.137 27.333 38.681 1.00 21.66 N ATOM 837 CA PHE A 84 36.075 26.456 38.194 1.00 22.79 C ATOM 838 C PHE A 84 34.739 27.181 38.084 1.00 24.86 C ATOM 839 O PHE A 84 34.356 27.950 38.975 1.00 27.09 O ATOM 840 CB PHE A 84 35.917 25.253 39.122 1.00 22.81 C ATOM 841 CG PHE A 84 37.048 24.272 39.027 1.00 22.78 C ATOM 842 CD1 PHE A 84 38.256 24.521 39.664 1.00 23.40 C ATOM 843 CD2 PHE A 84 36.900 23.104 38.292 1.00 21.52 C ATOM 844 CE1 PHE A 84 39.311 23.627 39.585 1.00 22.77 C ATOM 845 CE2 PHE A 84 37.947 22.197 38.196 1.00 21.15 C ATOM 846 CZ PHE A 84 39.154 22.442 38.841 1.00 22.71 C ATOM 847 H PHE A 84 37.207 27.516 39.702 1.00 0.00 H ATOM 848 N GLN A 85 34.024 26.920 36.987 1.00 23.22 N ATOM 849 CA GLN A 85 32.653 27.412 36.857 1.00 21.76 C ATOM 850 C GLN A 85 31.724 26.753 37.870 1.00 27.96 C ATOM 851 O GLN A 85 30.789 27.398 38.362 1.00 29.69 O ATOM 852 CB GLN A 85 32.135 27.165 35.438 1.00 24.57 C ATOM 853 CG GLN A 85 30.686 27.604 35.213 1.00 25.86 C ATOM 854 CD GLN A 85 30.395 27.941 33.773 1.00 32.51 C ATOM 855 OE1 GLN A 85 31.275 27.877 32.927 1.00 30.94 O ATOM 856 NE2 GLN A 85 29.145 28.296 33.481 1.00 34.00 N ATOM 857 HE22 GLN A 85 28.427 28.337 34.232 1.00 0.00 H ATOM 858 HE21 GLN A 85 28.887 28.532 32.502 1.00 0.00 H ATOM 859 H GLN A 85 34.446 26.362 36.218 1.00 0.00 H ATOM 860 N GLU A 86 31.959 25.481 38.185 1.00 25.33 N ATOM 861 CA GLU A 86 31.103 24.698 39.070 1.00 26.99 C ATOM 862 C GLU A 86 31.913 24.164 40.240 1.00 26.75 C ATOM 863 O GLU A 86 32.955 23.526 40.045 1.00 27.27 O ATOM 864 CB GLU A 86 30.464 23.525 38.318 1.00 26.61 C ATOM 865 CG GLU A 86 29.445 23.950 37.304 1.00 26.93 C ATOM 866 CD GLU A 86 28.603 22.792 36.801 1.00 31.00 C ATOM 867 OE1 GLU A 86 28.667 21.697 37.407 1.00 34.19 O ATOM 868 OE2 GLU A 86 27.867 23.000 35.820 1.00 39.78 O ATOM 869 H GLU A 86 32.798 25.021 37.778 1.00 0.00 H ATOM 870 N LYS A 87 31.419 24.401 41.465 1.00 28.86 N ATOM 871 CA LYS A 87 32.064 23.818 42.636 1.00 28.78 C ATOM 872 C LYS A 87 32.153 22.299 42.521 1.00 26.85 C ATOM 873 O LYS A 87 33.150 21.700 42.938 1.00 28.75 O ATOM 874 CB LYS A 87 31.310 24.219 43.909 1.00 33.95 C ATOM 875 CG LYS A 87 31.863 23.584 45.171 1.00 34.78 C ATOM 876 CD LYS A 87 31.127 24.083 46.414 1.00 37.48 C ATOM 877 CE LYS A 87 31.753 23.527 47.684 1.00 44.19 C ATOM 878 NZ LYS A 87 31.671 22.043 47.740 1.00 52.18 N ATOM 879 HZ1 LYS A 87 30.673 21.751 47.713 1.00 0.00 H ATOM 880 HZ2 LYS A 87 32.174 21.638 46.925 1.00 0.00 H ATOM 881 HZ3 LYS A 87 32.109 21.706 48.621 1.00 0.00 H ATOM 882 H LYS A 87 30.577 25.000 41.579 1.00 0.00 H ATOM 883 N ALA A 88 31.126 21.666 41.943 1.00 31.01 N ATOM 884 CA ALA A 88 31.148 20.215 41.758 1.00 31.88 C ATOM 885 C ALA A 88 32.359 19.773 40.943 1.00 31.01 C ATOM 886 O ALA A 88 32.991 18.759 41.257 1.00 31.76 O ATOM 887 CB ALA A 88 29.855 19.757 41.083 1.00 31.97 C ATOM 888 H ALA A 88 30.302 22.212 41.621 1.00 0.00 H ATOM 889 N GLY A 89 32.697 20.522 39.893 1.00 27.77 N ATOM 890 CA GLY A 89 33.895 20.207 39.128 1.00 28.17 C ATOM 891 C GLY A 89 35.172 20.448 39.911 1.00 27.10 C ATOM 892 O GLY A 89 36.126 19.669 39.815 1.00 26.00 O ATOM 893 H GLY A 89 32.104 21.332 39.620 1.00 0.00 H ATOM 894 N CYS A 90 35.213 21.529 40.695 1.00 26.87 N ATOM 895 CA CYS A 90 36.386 21.759 41.527 1.00 23.09 C ATOM 896 C CYS A 90 36.572 20.604 42.501 1.00 25.94 C ATOM 897 O CYS A 90 37.685 20.095 42.673 1.00 27.42 O ATOM 898 CB CYS A 90 36.259 23.092 42.272 1.00 27.11 C ATOM 899 SG CYS A 90 37.702 23.526 43.255 1.00 27.72 S ATOM 900 H CYS A 90 34.417 22.198 40.711 1.00 0.00 H ATOM 901 N ASP A 91 35.473 20.161 43.124 1.00 28.92 N ATOM 902 CA ASP A 91 35.543 19.040 44.055 1.00 31.85 C ATOM 903 C ASP A 91 36.051 17.783 43.369 1.00 29.13 C ATOM 904 O ASP A 91 36.836 17.031 43.954 1.00 30.38 O ATOM 905 CB ASP A 91 34.170 18.779 44.676 1.00 31.06 C ATOM 906 CG ASP A 91 33.733 19.886 45.606 1.00 38.27 C ATOM 907 OD1 ASP A 91 34.618 20.571 46.151 1.00 41.29 O ATOM 908 OD2 ASP A 91 32.509 20.070 45.765 1.00 43.35 O ATOM 909 H ASP A 91 34.558 20.621 42.942 1.00 0.00 H ATOM 910 N GLU A 92 35.626 17.548 42.120 1.00 27.82 N ATOM 911 CA GLU A 92 36.077 16.367 41.381 1.00 28.96 C ATOM 912 C GLU A 92 37.586 16.387 41.173 1.00 31.27 C ATOM 913 O GLU A 92 38.259 15.364 41.340 1.00 30.22 O ATOM 914 CB GLU A 92 35.352 16.278 40.033 1.00 28.27 C ATOM 915 CG GLU A 92 33.880 15.847 40.145 1.00 34.67 C ATOM 916 CD GLU A 92 33.112 15.895 38.831 1.00 38.62 C ATOM 917 OE1 GLU A 92 33.720 16.140 37.764 1.00 32.54 O ATOM 918 OE2 GLU A 92 31.877 15.686 38.864 1.00 42.95 O ATOM 919 H GLU A 92 34.966 18.214 41.669 1.00 0.00 H ATOM 920 N ILE A 93 38.143 17.543 40.803 1.00 25.04 N ATOM 921 CA ILE A 93 39.575 17.593 40.550 1.00 26.35 C ATOM 922 C ILE A 93 40.359 17.569 41.856 1.00 27.76 C ATOM 923 O ILE A 93 41.419 16.943 41.947 1.00 29.13 O ATOM 924 CB ILE A 93 39.907 18.833 39.699 1.00 24.57 C ATOM 925 CG1 ILE A 93 39.215 18.738 38.336 1.00 24.13 C ATOM 926 CG2 ILE A 93 41.411 19.017 39.595 1.00 25.92 C ATOM 927 CD1 ILE A 93 39.649 17.525 37.520 1.00 25.02 C ATOM 928 H ILE A 93 37.560 18.398 40.697 1.00 0.00 H ATOM 929 N TRP A 94 39.844 18.244 42.888 1.00 26.49 N ATOM 930 CA TRP A 94 40.488 18.213 44.193 1.00 29.74 C ATOM 931 C TRP A 94 40.601 16.783 44.709 1.00 28.35 C ATOM 932 O TRP A 94 41.644 16.389 45.238 1.00 29.18 O ATOM 933 CB TRP A 94 39.692 19.079 45.168 1.00 30.36 C ATOM 934 CG TRP A 94 40.368 19.296 46.488 1.00 31.10 C ATOM 935 CD1 TRP A 94 39.983 18.783 47.706 1.00 33.63 C ATOM 936 CD2 TRP A 94 41.546 20.079 46.736 1.00 31.23 C ATOM 937 NE1 TRP A 94 40.850 19.207 48.684 1.00 31.28 N ATOM 938 CE2 TRP A 94 41.813 20.005 48.121 1.00 32.12 C ATOM 939 CE3 TRP A 94 42.393 20.846 45.924 1.00 29.87 C ATOM 940 CZ2 TRP A 94 42.893 20.651 48.706 1.00 31.30 C ATOM 941 CZ3 TRP A 94 43.474 21.489 46.509 1.00 33.30 C ATOM 942 CH2 TRP A 94 43.711 21.392 47.890 1.00 36.57 C ATOM 943 HE1 TRP A 94 40.786 18.961 49.693 1.00 0.00 H ATOM 944 H TRP A 94 38.973 18.798 42.757 1.00 0.00 H ATOM 945 N GLU A 95 39.547 15.992 44.520 1.00 26.81 N ATOM 946 CA GLU A 95 39.571 14.593 44.932 1.00 30.85 C ATOM 947 C GLU A 95 40.687 13.834 44.236 1.00 34.31 C ATOM 948 O GLU A 95 41.391 13.038 44.868 1.00 31.22 O ATOM 949 CB GLU A 95 38.232 13.937 44.627 1.00 34.93 C ATOM 950 CG GLU A 95 37.072 14.394 45.470 1.00 51.18 C ATOM 951 CD GLU A 95 35.865 13.508 45.264 1.00 60.94 C ATOM 952 OE1 GLU A 95 34.740 14.046 45.168 1.00 72.46 O ATOM 953 OE2 GLU A 95 36.033 12.274 45.176 1.00 65.34 O ATOM 954 H GLU A 95 38.692 16.378 44.071 1.00 0.00 H ATOM 955 N LYS A 96 40.863 14.061 42.927 1.00 28.70 N ATOM 956 CA LYS A 96 41.932 13.382 42.204 1.00 30.01 C ATOM 957 C LYS A 96 43.301 13.798 42.725 1.00 29.76 C ATOM 958 O LYS A 96 44.210 12.967 42.839 1.00 31.37 O ATOM 959 CB LYS A 96 41.808 13.675 40.705 1.00 26.74 C ATOM 960 CG LYS A 96 40.498 13.224 40.073 1.00 31.58 C ATOM 961 CD LYS A 96 40.416 13.673 38.611 1.00 32.57 C ATOM 962 CE LYS A 96 39.104 13.306 37.934 1.00 33.60 C ATOM 963 NZ LYS A 96 38.911 11.817 37.728 1.00 33.01 N ATOM 964 HZ1 LYS A 96 39.679 11.449 37.131 1.00 0.00 H ATOM 965 HZ2 LYS A 96 38.926 11.336 38.650 1.00 0.00 H ATOM 966 HZ3 LYS A 96 37.996 11.648 37.263 1.00 0.00 H ATOM 967 H LYS A 96 40.236 14.723 42.426 1.00 0.00 H ATOM 968 N ILE A 97 43.490 15.092 43.002 1.00 29.22 N ATOM 969 CA ILE A 97 44.770 15.556 43.533 1.00 28.01 C ATOM 970 C ILE A 97 45.050 14.883 44.867 1.00 30.02 C ATOM 971 O ILE A 97 46.152 14.383 45.119 1.00 30.97 O ATOM 972 CB ILE A 97 44.769 17.088 43.684 1.00 28.73 C ATOM 973 CG1 ILE A 97 44.673 17.773 42.312 1.00 27.92 C ATOM 974 CG2 ILE A 97 46.024 17.540 44.428 1.00 29.33 C ATOM 975 CD1 ILE A 97 44.300 19.280 42.408 1.00 26.01 C ATOM 976 H ILE A 97 42.721 15.773 42.839 1.00 0.00 H ATOM 977 N CYS A 98 44.045 14.879 45.736 1.00 33.04 N ATOM 978 CA CYS A 98 44.193 14.313 47.071 1.00 34.35 C ATOM 979 C CYS A 98 44.457 12.816 47.007 1.00 39.90 C ATOM 980 O CYS A 98 45.227 12.286 47.809 1.00 35.66 O ATOM 981 CB CYS A 98 42.943 14.623 47.880 1.00 31.24 C ATOM 982 SG CYS A 98 43.015 16.345 48.445 1.00 35.37 S ATOM 983 H CYS A 98 43.131 15.289 45.457 1.00 0.00 H ATOM 984 N GLN A 99 43.858 12.130 46.040 1.00 33.67 N ATOM 985 CA GLN A 99 44.110 10.701 45.874 1.00 34.08 C ATOM 986 C GLN A 99 45.554 10.438 45.467 1.00 41.58 C ATOM 987 O GLN A 99 46.186 9.500 45.966 1.00 39.33 O ATOM 988 CB GLN A 99 43.139 10.127 44.844 1.00 34.13 C ATOM 989 CG GLN A 99 43.255 8.635 44.654 1.00 53.99 C ATOM 990 CD GLN A 99 43.196 8.236 43.199 1.00 72.33 C ATOM 991 OE1 GLN A 99 42.120 8.179 42.600 1.00 74.58 O ATOM 992 NE2 GLN A 99 44.353 7.939 42.622 1.00 76.67 N ATOM 993 HE22 GLN A 99 45.237 8.001 43.167 1.00 0.00 H ATOM 994 HE21 GLN A 99 44.376 7.644 41.625 1.00 0.00 H ATOM 995 H GLN A 99 43.203 12.615 45.394 1.00 0.00 H ATOM 996 N VAL A 100 46.098 11.258 44.561 1.00 32.66 N ATOM 997 CA VAL A 100 47.478 11.073 44.124 1.00 31.45 C ATOM 998 C VAL A 100 48.443 11.279 45.283 1.00 37.65 C ATOM 999 O VAL A 100 49.449 10.569 45.409 1.00 44.06 O ATOM 1000 CB VAL A 100 47.798 12.019 42.947 1.00 33.28 C ATOM 1001 CG1 VAL A 100 49.303 12.104 42.722 1.00 35.58 C ATOM 1002 CG2 VAL A 100 47.100 11.552 41.696 1.00 34.67 C ATOM 1003 H VAL A 100 45.532 12.035 44.164 1.00 0.00 H ATOM 1004 N GLN A 101 48.143 12.233 46.161 1.00 32.26 N ATOM 1005 CA GLN A 101 49.043 12.599 47.245 1.00 37.64 C ATOM 1006 C GLN A 101 48.743 11.865 48.546 1.00 37.88 C ATOM 1007 O GLN A 101 49.444 12.083 49.538 1.00 44.30 O ATOM 1008 CB GLN A 101 48.987 14.110 47.477 1.00 38.44 C ATOM 1009 CG GLN A 101 49.455 14.909 46.264 1.00 35.90 C ATOM 1010 CD GLN A 101 49.849 16.327 46.623 1.00 37.81 C ATOM 1011 OE1 GLN A 101 49.434 16.855 47.651 1.00 45.23 O ATOM 1012 NE2 GLN A 101 50.679 16.936 45.792 1.00 34.65 N ATOM 1013 HE22 GLN A 101 51.004 16.449 44.932 1.00 0.00 H ATOM 1014 HE21 GLN A 101 51.006 17.901 45.998 1.00 0.00 H ATOM 1015 H GLN A 101 47.236 12.733 46.070 1.00 0.00 H ATOM 1016 N GLY A 102 47.720 11.017 48.569 1.00 40.77 N ATOM 1017 CA GLY A 102 47.378 10.289 49.776 1.00 41.83 C ATOM 1018 C GLY A 102 46.781 11.150 50.863 1.00 52.00 C ATOM 1019 O GLY A 102 47.010 10.889 52.048 1.00 53.08 O ATOM 1020 H GLY A 102 47.155 10.873 47.708 1.00 0.00 H ATOM 1021 N LYS A 103 46.016 12.173 50.494 1.00 39.14 N ATOM 1022 CA LYS A 103 45.446 13.113 51.443 1.00 38.33 C ATOM 1023 C LYS A 103 43.932 12.972 51.474 1.00 40.85 C ATOM 1024 O LYS A 103 43.304 12.539 50.505 1.00 43.02 O ATOM 1025 CB LYS A 103 45.826 14.554 51.082 1.00 45.40 C ATOM 1026 CG LYS A 103 47.313 14.869 51.171 1.00 53.04 C ATOM 1027 CD LYS A 103 47.975 14.175 52.349 1.00 52.62 C ATOM 1028 CE LYS A 103 49.109 15.009 52.910 1.00 56.83 C ATOM 1029 NZ LYS A 103 48.630 15.874 54.028 1.00 65.84 N ATOM 1030 HZ1 LYS A 103 47.887 16.511 53.678 1.00 0.00 H ATOM 1031 HZ2 LYS A 103 48.246 15.276 54.787 1.00 0.00 H ATOM 1032 HZ3 LYS A 103 49.425 16.435 54.395 1.00 0.00 H ATOM 1033 H LYS A 103 45.817 12.306 49.482 1.00 0.00 H ATOM 1034 N ASP A 104 43.345 13.337 52.601 1.00 43.13 N ATOM 1035 CA ASP A 104 41.892 13.333 52.674 1.00 37.69 C ATOM 1036 C ASP A 104 41.346 14.576 51.981 1.00 39.65 C ATOM 1037 O ASP A 104 41.831 15.683 52.241 1.00 46.93 O ATOM 1038 CB ASP A 104 41.411 13.285 54.120 1.00 51.37 C ATOM 1039 CG ASP A 104 39.920 13.030 54.222 1.00 58.95 C ATOM 1040 OD1 ASP A 104 39.144 14.006 54.171 1.00 52.37 O ATOM 1041 OD2 ASP A 104 39.523 11.851 54.336 1.00 68.71 O ATOM 1042 H ASP A 104 43.914 13.623 53.423 1.00 0.00 H ATOM 1043 N PRO A 105 40.351 14.440 51.102 1.00 48.11 N ATOM 1044 CA PRO A 105 39.861 15.605 50.346 1.00 45.72 C ATOM 1045 C PRO A 105 39.216 16.684 51.200 1.00 48.49 C ATOM 1046 O PRO A 105 38.820 17.718 50.653 1.00 42.41 O ATOM 1047 CB PRO A 105 38.834 14.993 49.380 1.00 48.77 C ATOM 1048 CG PRO A 105 38.472 13.674 49.978 1.00 46.30 C ATOM 1049 CD PRO A 105 39.702 13.190 50.676 1.00 42.28 C ATOM 1050 N SER A 106 39.089 16.491 52.514 1.00 45.10 N ATOM 1051 CA SER A 106 38.537 17.539 53.363 1.00 43.36 C ATOM 1052 C SER A 106 39.531 18.662 53.627 1.00 42.10 C ATOM 1053 O SER A 106 39.114 19.765 53.997 1.00 46.93 O ATOM 1054 CB SER A 106 38.059 16.942 54.691 1.00 47.41 C ATOM 1055 OG SER A 106 39.157 16.495 55.466 1.00 55.69 O ATOM 1056 HG SER A 106 39.653 15.801 54.964 1.00 0.00 H ATOM 1057 H SER A 106 39.386 15.587 52.935 1.00 0.00 H ATOM 1058 N VAL A 107 40.831 18.407 53.448 1.00 40.40 N ATOM 1059 CA VAL A 107 41.828 19.453 53.640 1.00 44.24 C ATOM 1060 C VAL A 107 41.669 20.533 52.573 1.00 50.20 C ATOM 1061 O VAL A 107 41.142 20.303 51.479 1.00 45.05 O ATOM 1062 CB VAL A 107 43.249 18.865 53.616 1.00 50.58 C ATOM 1063 CG1 VAL A 107 43.370 17.711 54.606 1.00 50.54 C ATOM 1064 CG2 VAL A 107 43.622 18.415 52.199 1.00 45.76 C ATOM 1065 H VAL A 107 41.134 17.452 53.169 1.00 0.00 H ATOM 1066 N ASP A 108 42.137 21.736 52.905 1.00 43.13 N ATOM 1067 CA ASP A 108 42.173 22.842 51.961 1.00 41.49 C ATOM 1068 C ASP A 108 43.577 23.171 51.471 1.00 42.36 C ATOM 1069 O ASP A 108 43.714 23.993 50.560 1.00 37.02 O ATOM 1070 CB ASP A 108 41.534 24.097 52.581 1.00 45.23 C ATOM 1071 CG ASP A 108 40.037 23.945 52.795 1.00 62.42 C ATOM 1072 OD1 ASP A 108 39.542 24.356 53.866 1.00 77.24 O ATOM 1073 OD2 ASP A 108 39.353 23.408 51.898 1.00 65.30 O ATOM 1074 H ASP A 108 42.488 21.889 53.872 1.00 0.00 H ATOM 1075 N ILE A 109 44.615 22.575 52.058 1.00 40.62 N ATOM 1076 CA ILE A 109 45.977 22.621 51.537 1.00 37.38 C ATOM 1077 C ILE A 109 46.570 21.232 51.721 1.00 42.40 C ATOM 1078 O ILE A 109 46.428 20.632 52.793 1.00 46.20 O ATOM 1079 CB ILE A 109 46.847 23.690 52.233 1.00 38.93 C ATOM 1080 CG1 ILE A 109 46.194 25.077 52.152 1.00 52.08 C ATOM 1081 CG2 ILE A 109 48.238 23.731 51.610 1.00 44.24 C ATOM 1082 CD1 ILE A 109 46.864 26.127 53.010 1.00 60.53 C ATOM 1083 H ILE A 109 44.444 22.047 52.938 1.00 0.00 H ATOM 1084 N THR A 110 47.211 20.704 50.673 1.00 37.84 N ATOM 1085 CA THR A 110 47.611 19.300 50.683 1.00 41.22 C ATOM 1086 C THR A 110 48.956 19.039 51.352 1.00 43.79 C ATOM 1087 O THR A 110 49.277 17.876 51.622 1.00 51.13 O ATOM 1088 CB THR A 110 47.665 18.741 49.261 1.00 35.41 C ATOM 1089 OG1 THR A 110 48.718 19.379 48.530 1.00 33.78 O ATOM 1090 CG2 THR A 110 46.337 18.924 48.553 1.00 34.79 C ATOM 1091 HG1 THR A 110 48.748 19.013 47.610 1.00 0.00 H ATOM 1092 H THR A 110 47.426 21.297 49.846 1.00 0.00 H ATOM 1093 N GLN A 111 49.760 20.068 51.600 1.00 41.89 N ATOM 1094 CA GLN A 111 51.061 19.890 52.230 1.00 55.49 C ATOM 1095 C GLN A 111 51.254 20.960 53.292 1.00 59.43 C ATOM 1096 O GLN A 111 50.851 22.111 53.102 1.00 57.78 O ATOM 1097 CB GLN A 111 52.207 19.965 51.212 1.00 43.99 C ATOM 1098 CG GLN A 111 52.134 18.941 50.093 1.00 47.37 C ATOM 1099 CD GLN A 111 52.210 17.514 50.593 1.00 58.73 C ATOM 1100 OE1 GLN A 111 51.493 16.638 50.110 1.00 60.40 O ATOM 1101 NE2 GLN A 111 53.085 17.271 51.560 1.00 49.03 N ATOM 1102 HE22 GLN A 111 53.670 18.043 51.938 1.00 0.00 H ATOM 1103 HE21 GLN A 111 53.186 16.308 51.940 1.00 0.00 H ATOM 1104 H GLN A 111 49.452 21.026 51.337 1.00 0.00 H ATOM 1105 N ASP A 112 51.875 20.575 54.403 1.00 70.05 N ATOM 1106 CA ASP A 112 52.114 21.488 55.517 1.00 71.41 C ATOM 1107 C ASP A 112 53.488 22.142 55.413 1.00 67.72 C ATOM 1108 O ASP A 112 53.943 22.488 54.321 1.00 69.13 O ATOM 1109 CB ASP A 112 51.978 20.749 56.844 1.00 66.72 C ATOM 1110 H ASP A 112 52.201 19.591 54.481 1.00 0.00 H TER 1111 ASP A 112 HETATM 1112 O HOH 1 54.201 18.381 29.782 1.00 47.55 O HETATM 1113 O HOH 2 41.517 10.688 37.219 1.00 34.15 O HETATM 1114 O HOH 3 54.100 19.977 32.268 1.00 49.77 O HETATM 1115 O HOH 4 48.543 46.556 41.320 1.00 34.97 O HETATM 1116 O HOH 5 52.311 19.251 41.018 1.00 40.87 O HETATM 1117 O HOH 6 30.867 18.333 45.219 1.00 48.94 O HETATM 1118 O HOH 7 51.235 42.995 34.350 1.00 34.39 O HETATM 1119 O HOH 8 52.555 44.361 41.867 1.00 37.71 O HETATM 1120 O HOH 9 54.126 19.393 35.183 1.00 31.79 O HETATM 1121 O HOH 10 56.878 29.375 42.315 1.00 44.68 O HETATM 1122 O HOH 11 53.275 20.028 38.610 1.00 33.46 O HETATM 1123 O HOH 12 42.404 10.574 49.067 1.00 49.49 O HETATM 1124 O HOH 13 55.337 6.483 32.519 1.00 32.94 O HETATM 1125 O HOH 14 49.038 43.591 44.059 1.00 33.95 O HETATM 1126 O HOH 15 49.036 19.812 38.637 1.00 29.00 O HETATM 1127 O HOH 16 37.817 23.031 25.920 1.00 28.92 O HETATM 1128 O HOH 17 51.252 12.253 39.412 1.00 35.77 O HETATM 1129 O HOH 18 40.338 10.125 42.270 1.00 53.06 O HETATM 1130 O HOH 19 42.818 22.294 17.712 1.00 37.51 O HETATM 1131 O HOH 20 52.354 39.027 31.520 1.00 32.94 O HETATM 1132 O HOH 21 35.269 23.112 46.747 1.00 42.76 O HETATM 1133 O HOH 22 37.030 24.524 21.823 1.00 39.70 O HETATM 1134 O HOH 23 40.599 11.890 47.179 1.00 43.53 O HETATM 1135 O HOH 24 40.903 18.266 29.271 1.00 27.15 O HETATM 1136 O HOH 25 45.449 37.691 29.392 1.00 38.33 O HETATM 1137 O HOH 26 32.676 15.127 35.453 1.00 45.75 O HETATM 1138 O HOH 27 27.987 20.175 32.418 1.00 43.53 O HETATM 1139 O HOH 28 51.797 35.263 33.506 1.00 27.65 O HETATM 1140 O HOH 29 40.660 29.432 25.542 1.00 25.96 O HETATM 1141 O HOH 30 54.170 32.449 37.374 1.00 39.99 O HETATM 1142 O HOH 31 52.389 25.089 45.804 1.00 33.27 O HETATM 1143 O HOH 32 28.061 27.687 38.148 1.00 44.91 O HETATM 1144 O HOH 33 35.034 28.232 21.327 1.00 44.38 O HETATM 1145 O HOH 34 35.586 30.279 40.050 1.00 28.97 O HETATM 1146 O HOH 35 53.267 18.176 54.479 1.00 62.48 O HETATM 1147 O HOH 36 53.645 31.637 28.472 1.00 48.75 O HETATM 1148 O HOH 37 51.372 10.400 27.481 1.00 29.56 O HETATM 1149 O HOH 38 43.648 29.886 25.753 1.00 32.40 O HETATM 1150 O HOH 39 33.869 23.840 36.657 1.00 24.12 O HETATM 1151 O HOH 40 36.847 12.921 41.197 1.00 46.43 O HETATM 1152 O HOH 41 29.122 26.049 41.713 1.00 44.93 O HETATM 1153 O HOH 42 26.829 21.212 39.517 1.00 53.49 O HETATM 1154 O HOH 43 36.931 17.477 30.951 1.00 39.24 O HETATM 1155 O HOH 44 27.159 28.404 35.540 1.00 56.75 O HETATM 1156 O HOH 45 56.791 45.184 35.739 1.00 42.42 O HETATM 1157 O HOH 46 28.329 28.975 30.811 1.00 50.99 O HETATM 1158 O HOH 47 37.058 34.922 29.207 1.00 50.90 O HETATM 1159 O HOH 48 57.809 24.697 42.806 1.00 53.41 O HETATM 1160 O HOH 49 44.686 16.236 26.327 1.00 36.97 O HETATM 1161 O HOH 50 40.308 34.795 28.125 1.00 47.48 O HETATM 1162 O HOH 51 53.601 31.332 30.814 1.00 50.84 O HETATM 1163 O HOH 52 47.862 22.052 21.230 1.00 36.32 O HETATM 1164 O HOH 53 47.634 15.318 27.174 1.00 41.97 O HETATM 1165 O HOH 54 54.498 23.241 46.602 1.00 42.21 O HETATM 1166 O HOH 55 45.924 9.312 29.706 1.00 25.01 O HETATM 1167 O HOH 56 49.102 23.935 22.496 1.00 41.75 O HETATM 1168 O HOH 57 55.664 35.499 35.441 1.00 52.62 O HETATM 1169 O HOH 58 28.406 22.773 41.541 1.00 36.43 O HETATM 1170 O HOH 59 38.079 10.822 40.441 1.00 42.23 O HETATM 1171 O HOH 60 55.809 5.711 36.569 1.00 54.11 O HETATM 1172 O HOH 61 53.879 11.943 27.366 1.00 29.78 O HETATM 1173 O HOH 62 56.395 23.149 43.823 1.00 52.99 O HETATM 1174 O HOH 63 56.256 36.487 39.297 1.00 48.38 O HETATM 1175 O HOH 64 31.516 16.571 42.912 1.00 49.78 O HETATM 1176 O HOH 65 43.574 34.782 27.127 1.00 48.01 O HETATM 1177 O HOH 66 32.045 32.595 30.388 1.00 48.48 O HETATM 1178 O HOH 67 54.636 45.418 40.400 1.00 45.79 O HETATM 1179 O HOH 68 55.744 33.376 39.278 1.00 49.17 O HETATM 1180 O HOH 69 26.655 21.503 31.205 1.00 48.09 O HETATM 1181 O HOH 70 47.355 31.466 26.413 1.00 50.91 O HETATM 1182 O HOH 71 55.850 42.913 30.234 1.00 48.33 O HETATM 1183 O HOH 72 43.488 43.053 41.184 1.00 51.14 O HETATM 1184 O HOH 73 48.570 35.986 28.689 1.00 45.10 O HETATM 1185 O HOH 74 44.575 20.820 19.239 1.00 38.48 O HETATM 1186 O HOH 75 35.054 18.411 29.980 1.00 47.53 O HETATM 1187 O HOH 76 35.128 34.243 30.191 1.00 54.45 O HETATM 1188 O HOH 77 26.110 26.024 35.589 1.00 59.41 O HETATM 1189 O HOH 78 48.359 15.416 24.477 1.00 46.16 O HETATM 1190 O HOH 79 31.720 32.866 26.559 1.00 68.28 O HETATM 1191 O HOH 80 45.417 28.990 24.109 1.00 36.57 O HETATM 1192 O HOH 81 56.681 20.326 26.773 1.00 50.34 O HETATM 1193 O HOH 82 56.462 18.324 36.616 1.00 47.77 O HETATM 1194 O HOH 83 53.928 35.453 49.698 1.00 51.28 O HETATM 1195 O HOH 84 33.539 35.212 34.968 1.00 41.79 O HETATM 1196 O HOH 85 46.185 39.972 48.328 1.00 35.04 O HETATM 1197 O HOH 86 56.776 44.292 47.268 1.00 29.95 O HETATM 1198 O HOH 87 46.998 33.788 46.011 1.00 39.66 O HETATM 1199 O HOH 88 50.770 40.965 44.392 1.00 26.27 O HETATM 1200 O HOH 89 43.852 38.954 41.774 1.00 33.72 O HETATM 1201 O HOH 90 32.411 31.427 41.343 1.00 46.11 O HETATM 1202 O HOH 91 40.547 37.530 44.425 1.00 49.43 O HETATM 1203 O HOH 92 56.668 42.374 43.614 1.00 54.65 O HETATM 1204 O HOH 93 31.164 33.348 41.628 1.00 66.10 O HETATM 1205 O HOH 94 52.469 33.567 48.468 1.00 50.35 O HETATM 1206 N SER A 95 20.894 35.293 38.768 1.00 0.24 N HETATM 1207 CA SER A 95 22.123 35.311 37.982 1.00 0.09 C HETATM 1208 C SER A 95 23.346 35.489 38.873 1.00 0.23 C HETATM 1209 O SER A 95 23.272 36.132 39.921 1.00 -0.39 O HETATM 1210 N SER A 95 24.465 34.910 38.456 1.00 -0.26 N HETATM 1211 CA SER A 95 25.730 35.223 39.096 1.00 0.13 C HETATM 1212 C SER A 95 26.322 36.489 38.481 1.00 0.21 C HETATM 1213 O SER A 95 26.141 36.751 37.289 1.00 -0.39 O HETATM 1214 N SER A 95 27.022 37.300 39.278 1.00 -0.25 N HETATM 1215 CA SER A 95 27.692 38.485 38.718 1.00 0.13 C HETATM 1216 C SER A 95 28.697 38.115 37.634 1.00 0.20 C HETATM 1217 O SER A 95 28.616 38.586 36.493 1.00 -0.39 O HETATM 1218 N SER A 95 29.631 37.240 37.994 1.00 -0.26 N HETATM 1219 CA SER A 95 30.699 36.752 37.133 1.00 0.14 C HETATM 1220 C SER A 95 30.765 35.242 37.295 1.00 0.21 C HETATM 1221 O SER A 95 30.207 34.675 38.240 1.00 -0.39 O HETATM 1222 N SER A 95 31.518 34.589 36.417 1.00 -0.26 N HETATM 1223 CA SER A 95 31.654 33.146 36.557 1.00 0.16 C HETATM 1224 C SER A 95 32.930 32.736 37.279 1.00 0.21 C HETATM 1225 O SER A 95 32.908 31.812 38.101 1.00 -0.39 O HETATM 1226 N SER A 95 34.045 33.395 36.987 1.00 -0.26 N HETATM 1227 CA SER A 95 35.350 32.892 37.377 1.00 0.14 C HETATM 1228 C SER A 95 35.968 33.775 38.446 1.00 0.21 C HETATM 1229 O SER A 95 36.257 34.955 38.203 1.00 -0.39 O HETATM 1230 N SER A 95 36.165 33.185 39.616 1.00 -0.26 N HETATM 1231 CA SER A 95 37.004 33.776 40.635 1.00 0.13 C HETATM 1232 C SER A 95 38.449 33.841 40.152 1.00 0.20 C HETATM 1233 O SER A 95 38.861 33.127 39.230 1.00 -0.39 O HETATM 1234 N SER A 95 39.221 34.719 40.789 1.00 -0.26 N HETATM 1235 CA SER A 95 40.655 34.851 40.547 1.00 0.13 C HETATM 1236 C SER A 95 41.339 34.756 41.905 1.00 0.21 C HETATM 1237 O SER A 95 40.768 35.208 42.911 1.00 -0.39 O HETATM 1238 N SER A 95 42.523 34.161 42.006 1.00 -0.25 N HETATM 1239 CA SER A 95 43.206 34.125 43.303 1.00 0.13 C HETATM 1240 C SER A 95 43.625 35.517 43.729 1.00 0.20 C HETATM 1241 O SER A 95 43.694 36.455 42.932 1.00 -0.39 O HETATM 1242 N SER A 95 43.884 35.623 45.023 1.00 -0.26 N HETATM 1243 CA SER A 95 44.404 36.856 45.585 1.00 0.13 C HETATM 1244 C SER A 95 45.793 37.148 45.024 1.00 0.21 C HETATM 1245 O SER A 95 46.588 36.225 44.828 1.00 -0.39 O HETATM 1246 N SER A 95 46.137 38.412 44.807 1.00 -0.25 N HETATM 1247 CA SER A 95 47.526 38.755 44.498 1.00 0.13 C HETATM 1248 C SER A 95 48.402 38.515 45.715 1.00 0.21 C HETATM 1249 O SER A 95 48.095 39.013 46.809 1.00 -0.39 O HETATM 1250 N SER A 95 49.470 37.736 45.573 1.00 -0.25 N HETATM 1251 CA SER A 95 50.293 37.372 46.730 1.00 0.13 C HETATM 1252 C SER A 95 51.202 38.509 47.145 1.00 0.21 C HETATM 1253 O SER A 95 51.741 39.247 46.300 1.00 -0.39 O HETATM 1254 N SER A 95 51.431 38.673 48.438 1.00 -0.25 N HETATM 1255 CA SER A 95 52.391 39.673 48.896 1.00 0.13 C HETATM 1256 C SER A 95 53.819 39.196 48.680 1.00 0.20 C HETATM 1257 O SER A 95 54.087 37.999 48.541 1.00 -0.39 O HETATM 1258 N SER A 95 54.732 40.169 48.664 1.00 -0.26 N HETATM 1259 CA SER A 95 56.161 39.867 48.617 1.00 0.15 C HETATM 1260 C SER A 95 56.603 39.163 49.887 1.00 0.21 C HETATM 1261 O SER A 95 57.416 38.233 49.836 1.00 -0.39 O HETATM 1262 N SER A 95 56.074 39.595 51.026 1.00 -0.26 N HETATM 1263 CA SER A 95 56.364 39.125 52.374 1.00 0.13 C HETATM 1264 C SER A 95 55.064 38.810 53.110 1.00 0.21 C HETATM 1265 O SER A 95 54.120 39.618 53.092 1.00 -0.39 O HETATM 1266 N SER A 95 54.980 37.656 53.775 1.00 -0.25 N HETATM 1267 CA SER A 95 55.879 36.496 53.794 1.00 0.13 C HETATM 1268 C SER A 95 55.737 35.570 52.600 1.00 0.21 C HETATM 1269 O SER A 95 54.666 35.525 52.002 1.00 -0.39 O HETATM 1270 N SER A 95 56.799 34.819 52.269 1.00 -0.26 N HETATM 1271 CA SER A 95 56.647 33.742 51.286 1.00 0.10 C HETATM 1272 C SER A 95 55.942 32.527 51.882 1.00 0.06 C HETATM 1273 O SER A 95 55.059 31.962 51.237 1.00 -0.57 O HETATM 1274 OXT SER A 95 56.265 32.127 53.000 1.00 -0.57 O HETATM 1275 CB SER A 95 58.091 33.406 50.905 1.00 -0.02 C HETATM 1276 CG SER A 95 58.889 33.790 52.101 1.00 -0.03 C HETATM 1277 CD SER A 95 58.200 34.995 52.690 1.00 0.04 C HETATM 1278 H134 SER A 95 58.285 35.001 53.787 1.00 0.05 H HETATM 1279 H135 SER A 95 58.620 35.927 52.284 1.00 0.05 H HETATM 1280 H132 SER A 95 59.919 34.043 51.808 1.00 0.03 H HETATM 1281 H133 SER A 95 58.907 32.966 52.829 1.00 0.03 H HETATM 1282 H130 SER A 95 58.406 33.985 50.025 1.00 0.03 H HETATM 1283 H131 SER A 95 58.198 32.332 50.694 1.00 0.03 H HETATM 1284 H129 SER A 95 56.083 34.093 50.410 1.00 0.07 H HETATM 1285 CB SER A 95 55.450 35.747 55.052 1.00 -0.01 C HETATM 1286 CG SER A 95 54.094 36.246 55.368 1.00 -0.03 C HETATM 1287 CD SER A 95 54.069 37.658 54.932 1.00 0.04 C HETATM 1288 H127 SER A 95 53.054 37.964 54.637 1.00 0.05 H HETATM 1289 H128 SER A 95 54.437 38.325 55.726 1.00 0.05 H HETATM 1290 H125 SER A 95 53.903 36.176 56.449 1.00 0.03 H HETATM 1291 H126 SER A 95 53.336 35.664 54.823 1.00 0.03 H HETATM 1292 H123 SER A 95 56.141 35.961 55.881 1.00 0.03 H HETATM 1293 H124 SER A 95 55.426 34.663 54.865 1.00 0.03 H HETATM 1294 H122 SER A 95 56.925 36.830 53.865 1.00 0.08 H HETATM 1295 CB SER A 95 57.125 40.195 53.167 1.00 -0.01 C HETATM 1296 CG SER A 95 58.497 40.649 52.684 1.00 -0.04 C HETATM 1297 CD1 SER A 95 58.910 41.873 53.476 1.00 -0.06 C HETATM 1298 H116 SER A 95 59.900 42.212 53.137 1.00 0.02 H HETATM 1299 H117 SER A 95 58.955 41.620 54.545 1.00 0.02 H HETATM 1300 H118 SER A 95 58.175 42.676 53.320 1.00 0.02 H HETATM 1301 CD2 SER A 95 59.518 39.539 52.837 1.00 -0.06 C HETATM 1302 H119 SER A 95 59.197 38.663 52.254 1.00 0.02 H HETATM 1303 H120 SER A 95 59.603 39.263 53.898 1.00 0.02 H HETATM 1304 H121 SER A 95 60.495 39.886 52.469 1.00 0.02 H HETATM 1305 H115 SER A 95 58.430 40.918 51.620 1.00 0.03 H HETATM 1306 H113 SER A 95 57.257 39.805 54.187 1.00 0.03 H HETATM 1307 H114 SER A 95 56.484 41.088 53.197 1.00 0.03 H HETATM 1308 H112 SER A 95 56.978 38.214 52.311 1.00 0.08 H HETATM 1309 H111 SER A 95 55.398 40.328 50.949 1.00 0.19 H HETATM 1310 CB SER A 95 56.964 41.164 48.437 1.00 0.08 C HETATM 1311 OG SER A 95 56.802 41.651 47.137 1.00 -0.39 O HETATM 1312 H110 SER A 95 57.302 42.452 47.036 1.00 0.21 H HETATM 1313 H108 SER A 95 58.030 40.961 48.620 1.00 0.06 H HETATM 1314 H109 SER A 95 56.606 41.917 49.155 1.00 0.06 H HETATM 1315 H107 SER A 95 56.355 39.206 47.760 1.00 0.08 H HETATM 1316 H106 SER A 95 54.433 41.123 48.685 1.00 0.19 H HETATM 1317 CB SER A 95 52.074 39.807 50.382 1.00 -0.01 C HETATM 1318 CG SER A 95 51.610 38.383 50.763 1.00 -0.03 C HETATM 1319 CD SER A 95 50.828 37.904 49.546 1.00 0.04 C HETATM 1320 H104 SER A 95 50.958 36.822 49.393 1.00 0.05 H HETATM 1321 H105 SER A 95 49.757 38.133 49.649 1.00 0.05 H HETATM 1322 H102 SER A 95 50.966 38.408 51.655 1.00 0.03 H HETATM 1323 H103 SER A 95 52.474 37.729 50.953 1.00 0.03 H HETATM 1324 H100 SER A 95 51.274 40.543 50.552 1.00 0.03 H HETATM 1325 H101 SER A 95 52.968 40.099 50.953 1.00 0.03 H HETATM 1326 H99 SER A 95 52.242 40.630 48.374 1.00 0.08 H HETATM 1327 CB SER A 95 51.113 36.184 46.209 1.00 -0.01 C HETATM 1328 CG SER A 95 51.247 36.479 44.740 1.00 -0.03 C HETATM 1329 CD SER A 95 49.928 37.064 44.340 1.00 0.04 C HETATM 1330 H97 SER A 95 50.049 37.786 43.519 1.00 0.05 H HETATM 1331 H98 SER A 95 49.223 36.276 44.035 1.00 0.05 H HETATM 1332 H95 SER A 95 51.447 35.556 44.177 1.00 0.03 H HETATM 1333 H96 SER A 95 52.059 37.200 44.563 1.00 0.03 H HETATM 1334 H93 SER A 95 50.582 35.235 46.374 1.00 0.03 H HETATM 1335 H94 SER A 95 52.099 36.142 46.695 1.00 0.03 H HETATM 1336 H92 SER A 95 49.664 37.076 47.583 1.00 0.08 H HETATM 1337 CB SER A 95 47.456 40.252 44.139 1.00 -0.01 C HETATM 1338 CG SER A 95 45.994 40.557 43.962 1.00 -0.03 C HETATM 1339 CD SER A 95 45.276 39.606 44.861 1.00 0.04 C HETATM 1340 H90 SER A 95 45.207 40.001 45.885 1.00 0.05 H HETATM 1341 H91 SER A 95 44.266 39.386 44.484 1.00 0.05 H HETATM 1342 H88 SER A 95 45.692 40.399 42.916 1.00 0.03 H HETATM 1343 H89 SER A 95 45.780 41.596 44.252 1.00 0.03 H HETATM 1344 H86 SER A 95 48.005 40.449 43.206 1.00 0.03 H HETATM 1345 H87 SER A 95 47.880 40.862 44.950 1.00 0.03 H HETATM 1346 H85 SER A 95 47.903 38.165 43.649 1.00 0.08 H HETATM 1347 CB SER A 95 44.483 36.739 47.106 1.00 -0.02 C HETATM 1348 H82 SER A 95 44.878 37.676 47.526 1.00 0.03 H HETATM 1349 H83 SER A 95 45.150 35.907 47.376 1.00 0.03 H HETATM 1350 H84 SER A 95 43.478 36.550 47.512 1.00 0.03 H HETATM 1351 H81 SER A 95 43.728 37.683 45.321 1.00 0.08 H HETATM 1352 H80 SER A 95 43.719 34.840 45.623 1.00 0.19 H HETATM 1353 CB SER A 95 44.433 33.237 43.067 1.00 -0.01 C HETATM 1354 CG SER A 95 44.216 32.576 41.750 1.00 -0.03 C HETATM 1355 CD SER A 95 43.266 33.436 40.961 1.00 0.04 C HETATM 1356 H78 SER A 95 43.813 34.133 40.310 1.00 0.05 H HETATM 1357 H79 SER A 95 42.589 32.819 40.351 1.00 0.05 H HETATM 1358 H76 SER A 95 43.782 31.576 41.899 1.00 0.03 H HETATM 1359 H77 SER A 95 45.172 32.484 41.214 1.00 0.03 H HETATM 1360 H74 SER A 95 44.518 32.483 43.863 1.00 0.03 H HETATM 1361 H75 SER A 95 45.347 33.848 43.042 1.00 0.03 H HETATM 1362 H73 SER A 95 42.553 33.688 44.073 1.00 0.08 H HETATM 1363 CB SER A 95 40.975 36.174 39.825 1.00 -0.01 C HETATM 1364 CG1 SER A 95 40.671 37.373 40.720 1.00 -0.06 C HETATM 1365 H67 SER A 95 40.908 38.302 40.181 1.00 0.02 H HETATM 1366 H68 SER A 95 41.281 37.313 41.633 1.00 0.02 H HETATM 1367 H69 SER A 95 39.605 37.368 40.990 1.00 0.02 H HETATM 1368 CG2 SER A 95 42.396 36.235 39.339 1.00 -0.06 C HETATM 1369 H70 SER A 95 42.601 35.366 38.696 1.00 0.02 H HETATM 1370 H71 SER A 95 43.079 36.223 40.201 1.00 0.02 H HETATM 1371 H72 SER A 95 42.547 37.160 38.764 1.00 0.02 H HETATM 1372 H66 SER A 95 40.319 36.236 38.944 1.00 0.03 H HETATM 1373 H65 SER A 95 40.996 34.020 39.912 1.00 0.08 H HETATM 1374 H64 SER A 95 38.797 35.319 41.468 1.00 0.19 H HETATM 1375 CB SER A 95 36.914 32.958 41.921 1.00 -0.01 C HETATM 1376 CG SER A 95 35.503 32.896 42.533 1.00 -0.04 C HETATM 1377 CD SER A 95 35.557 32.275 43.912 1.00 -0.01 C HETATM 1378 CE SER A 95 34.188 32.175 44.562 1.00 -0.04 C HETATM 1379 NZ SER A 95 33.352 31.121 43.928 1.00 0.22 N HETATM 1380 H61 SER A 95 32.454 31.084 44.385 1.00 0.20 H HETATM 1381 H62 SER A 95 33.811 30.228 44.018 1.00 0.20 H HETATM 1382 H63 SER A 95 33.224 31.336 42.952 1.00 0.20 H HETATM 1383 H59 SER A 95 33.675 33.143 44.464 1.00 0.08 H HETATM 1384 H60 SER A 95 34.316 31.935 45.628 1.00 0.08 H HETATM 1385 H57 SER A 95 36.206 32.892 44.551 1.00 0.03 H HETATM 1386 H58 SER A 95 35.981 31.264 43.827 1.00 0.03 H HETATM 1387 H55 SER A 95 34.853 32.288 41.886 1.00 0.03 H HETATM 1388 H56 SER A 95 35.095 33.915 42.609 1.00 0.03 H HETATM 1389 H53 SER A 95 37.592 33.406 42.663 1.00 0.03 H HETATM 1390 H54 SER A 95 37.239 31.931 41.700 1.00 0.03 H HETATM 1391 H52 SER A 95 36.651 34.798 40.838 1.00 0.08 H HETATM 1392 H51 SER A 95 35.722 32.308 39.799 1.00 0.19 H HETATM 1393 CB SER A 95 36.268 32.781 36.164 1.00 0.02 C HETATM 1394 CG SER A 95 35.804 31.749 35.179 1.00 -0.04 C HETATM 1395 CD1 SER A 95 35.842 30.415 35.514 1.00 -0.06 C HETATM 1396 CE1 SER A 95 35.384 29.454 34.619 1.00 -0.07 C HETATM 1397 CZ SER A 95 34.892 29.843 33.388 1.00 -0.07 C HETATM 1398 CE2 SER A 95 34.831 31.176 33.055 1.00 -0.07 C HETATM 1399 CD2 SER A 95 35.272 32.124 33.952 1.00 -0.06 C HETATM 1400 H47 SER A 95 35.203 33.175 33.697 1.00 0.06 H HETATM 1401 H49 SER A 95 34.438 31.479 32.091 1.00 0.06 H HETATM 1402 H50 SER A 95 34.553 29.094 32.681 1.00 0.06 H HETATM 1403 H48 SER A 95 35.413 28.404 34.886 1.00 0.06 H HETATM 1404 H46 SER A 95 36.230 30.112 36.480 1.00 0.06 H HETATM 1405 H44 SER A 95 37.276 32.509 36.510 1.00 0.05 H HETATM 1406 H45 SER A 95 36.304 33.758 35.659 1.00 0.05 H HETATM 1407 H43 SER A 95 35.218 31.885 37.799 1.00 0.08 H HETATM 1408 H42 SER A 95 33.985 34.259 36.486 1.00 0.19 H HETATM 1409 CB SER A 95 31.619 32.475 35.186 1.00 0.09 C HETATM 1410 OG1 SER A 95 30.392 32.798 34.520 1.00 -0.39 O HETATM 1411 H38 SER A 95 30.375 32.378 33.668 1.00 0.21 H HETATM 1412 CG2 SER A 95 31.726 30.980 35.339 1.00 -0.03 C HETATM 1413 H39 SER A 95 31.700 30.507 34.346 1.00 0.03 H HETATM 1414 H40 SER A 95 30.883 30.612 35.943 1.00 0.03 H HETATM 1415 H41 SER A 95 32.673 30.730 35.840 1.00 0.03 H HETATM 1416 H37 SER A 95 32.465 32.839 34.585 1.00 0.06 H HETATM 1417 H36 SER A 95 30.799 32.784 37.146 1.00 0.08 H HETATM 1418 H35 SER A 95 31.981 35.077 35.677 1.00 0.19 H HETATM 1419 CB SER A 95 32.040 37.351 37.546 1.00 0.02 C HETATM 1420 CG SER A 95 32.213 37.326 39.020 1.00 -0.04 C HETATM 1421 CD1 SER A 95 31.894 38.439 39.777 1.00 -0.06 C HETATM 1422 CE1 SER A 95 31.994 38.412 41.139 1.00 -0.07 C HETATM 1423 CZ SER A 95 32.354 37.248 41.764 1.00 -0.07 C HETATM 1424 CE2 SER A 95 32.652 36.114 41.029 1.00 -0.07 C HETATM 1425 CD2 SER A 95 32.564 36.153 39.665 1.00 -0.06 C HETATM 1426 H31 SER A 95 32.770 35.260 39.086 1.00 0.06 H HETATM 1427 H33 SER A 95 32.953 35.202 41.531 1.00 0.06 H HETATM 1428 H34 SER A 95 32.406 37.215 42.846 1.00 0.06 H HETATM 1429 H32 SER A 95 31.790 39.304 41.720 1.00 0.06 H HETATM 1430 H30 SER A 95 31.560 39.344 39.283 1.00 0.06 H HETATM 1431 H28 SER A 95 32.089 38.393 37.197 1.00 0.05 H HETATM 1432 H29 SER A 95 32.850 36.770 37.081 1.00 0.05 H HETATM 1433 H27 SER A 95 30.485 37.014 36.086 1.00 0.08 H HETATM 1434 H26 SER A 95 29.597 36.889 38.930 1.00 0.19 H HETATM 1435 CB SER A 95 28.374 39.116 39.942 1.00 -0.01 C HETATM 1436 CG SER A 95 27.623 38.577 41.122 1.00 -0.03 C HETATM 1437 CD SER A 95 27.164 37.210 40.741 1.00 0.04 C HETATM 1438 H24 SER A 95 27.910 36.451 41.019 1.00 0.05 H HETATM 1439 H25 SER A 95 26.202 36.970 41.217 1.00 0.05 H HETATM 1440 H22 SER A 95 26.759 39.219 41.349 1.00 0.03 H HETATM 1441 H23 SER A 95 28.282 38.526 42.001 1.00 0.03 H HETATM 1442 H20 SER A 95 28.300 40.213 39.904 1.00 0.03 H HETATM 1443 H21 SER A 95 29.433 38.822 39.990 1.00 0.03 H HETATM 1444 H19 SER A 95 26.952 39.178 38.291 1.00 0.08 H HETATM 1445 CB SER A 95 26.717 34.070 38.939 1.00 -0.01 C HETATM 1446 CG SER A 95 26.644 32.908 39.931 1.00 -0.04 C HETATM 1447 CD1 SER A 95 27.990 32.198 40.021 1.00 -0.06 C HETATM 1448 H13 SER A 95 27.919 31.367 40.738 1.00 0.02 H HETATM 1449 H14 SER A 95 28.758 32.909 40.359 1.00 0.02 H HETATM 1450 H15 SER A 95 28.265 31.806 39.031 1.00 0.02 H HETATM 1451 CD2 SER A 95 26.193 33.390 41.301 1.00 -0.06 C HETATM 1452 H16 SER A 95 25.221 33.898 41.209 1.00 0.02 H HETATM 1453 H17 SER A 95 26.937 34.092 41.706 1.00 0.02 H HETATM 1454 H18 SER A 95 26.094 32.529 41.978 1.00 0.02 H HETATM 1455 H12 SER A 95 25.900 32.187 39.561 1.00 0.03 H HETATM 1456 H10 SER A 95 27.729 34.496 39.011 1.00 0.03 H HETATM 1457 H11 SER A 95 26.568 33.649 37.934 1.00 0.03 H HETATM 1458 H9 SER A 95 25.552 35.394 40.168 1.00 0.08 H HETATM 1459 H8 SER A 95 24.437 34.257 37.699 1.00 0.19 H HETATM 1460 CB SER A 95 22.077 36.431 36.940 1.00 0.10 C HETATM 1461 OG SER A 95 21.597 37.637 37.510 1.00 -0.39 O HETATM 1462 H7 SER A 95 21.578 38.315 36.845 1.00 0.21 H HETATM 1463 H5 SER A 95 21.410 36.131 36.119 1.00 0.06 H HETATM 1464 H6 SER A 95 23.090 36.598 36.546 1.00 0.06 H HETATM 1465 H4 SER A 95 22.212 34.348 37.458 1.00 0.11 H HETATM 1466 H1 SER A 95 20.104 35.174 38.154 1.00 0.20 H HETATM 1467 H2 SER A 95 20.802 36.163 39.269 1.00 0.20 H HETATM 1468 H3 SER A 95 20.926 34.529 39.425 1.00 0.20 H CONECT 1 2 9 10 11 CONECT 9 1 CONECT 10 1 CONECT 11 1 CONECT 1206 1207 1466 1467 1468 CONECT 1207 1206 1208 1460 1465 CONECT 1208 1207 1209 1210 CONECT 1209 1208 CONECT 1210 1208 1211 1459 CONECT 1211 1210 1212 1445 1458 CONECT 1212 1211 1213 1214 CONECT 1213 1212 CONECT 1214 1212 1215 1437 CONECT 1215 1214 1216 1435 1444 CONECT 1216 1215 1217 1218 CONECT 1217 1216 CONECT 1218 1216 1219 1434 CONECT 1219 1218 1220 1419 1433 CONECT 1220 1219 1221 1222 CONECT 1221 1220 CONECT 1222 1220 1223 1418 CONECT 1223 1222 1224 1409 1417 CONECT 1224 1223 1225 1226 CONECT 1225 1224 CONECT 1226 1224 1227 1408 CONECT 1227 1226 1228 1393 1407 CONECT 1228 1227 1229 1230 CONECT 1229 1228 CONECT 1230 1228 1231 1392 CONECT 1231 1230 1232 1375 1391 CONECT 1232 1231 1233 1234 CONECT 1233 1232 CONECT 1234 1232 1235 1374 CONECT 1235 1234 1236 1363 1373 CONECT 1236 1235 1237 1238 CONECT 1237 1236 CONECT 1238 1236 1239 1355 CONECT 1239 1238 1240 1353 1362 CONECT 1240 1239 1241 1242 CONECT 1241 1240 CONECT 1242 1240 1243 1352 CONECT 1243 1242 1244 1347 1351 CONECT 1244 1243 1245 1246 CONECT 1245 1244 CONECT 1246 1244 1247 1339 CONECT 1247 1246 1248 1337 1346 CONECT 1248 1247 1249 1250 CONECT 1249 1248 CONECT 1250 1248 1251 1329 CONECT 1251 1250 1252 1327 1336 CONECT 1252 1251 1253 1254 CONECT 1253 1252 CONECT 1254 1252 1255 1319 CONECT 1255 1254 1256 1317 1326 CONECT 1256 1255 1257 1258 CONECT 1257 1256 CONECT 1258 1256 1259 1316 CONECT 1259 1258 1260 1310 1315 CONECT 1260 1259 1261 1262 CONECT 1261 1260 CONECT 1262 1260 1263 1309 CONECT 1263 1262 1264 1295 1308 CONECT 1264 1263 1265 1266 CONECT 1265 1264 CONECT 1266 1264 1267 1287 CONECT 1267 1266 1268 1285 1294 CONECT 1268 1267 1269 1270 CONECT 1269 1268 CONECT 1270 1268 1271 1277 CONECT 1271 1270 1272 1275 1284 CONECT 1272 1271 1273 1274 CONECT 1273 1272 CONECT 1274 1272 CONECT 1275 1271 1276 1282 1283 CONECT 1276 1275 1277 1280 1281 CONECT 1277 1270 1276 1278 1279 CONECT 1278 1277 CONECT 1279 1277 CONECT 1280 1276 CONECT 1281 1276 CONECT 1282 1275 CONECT 1283 1275 CONECT 1284 1271 CONECT 1285 1267 1286 1292 1293 CONECT 1286 1285 1287 1290 1291 CONECT 1287 1266 1286 1288 1289 CONECT 1288 1287 CONECT 1289 1287 CONECT 1290 1286 CONECT 1291 1286 CONECT 1292 1285 CONECT 1293 1285 CONECT 1294 1267 CONECT 1295 1263 1296 1306 1307 CONECT 1296 1295 1297 1301 1305 CONECT 1297 1296 1298 1299 1300 CONECT 1298 1297 CONECT 1299 1297 CONECT 1300 1297 CONECT 1301 1296 1302 1303 1304 CONECT 1302 1301 CONECT 1303 1301 CONECT 1304 1301 CONECT 1305 1296 CONECT 1306 1295 CONECT 1307 1295 CONECT 1308 1263 CONECT 1309 1262 CONECT 1310 1259 1311 1313 1314 CONECT 1311 1310 1312 CONECT 1312 1311 CONECT 1313 1310 CONECT 1314 1310 CONECT 1315 1259 CONECT 1316 1258 CONECT 1317 1255 1318 1324 1325 CONECT 1318 1317 1319 1322 1323 CONECT 1319 1254 1318 1320 1321 CONECT 1320 1319 CONECT 1321 1319 CONECT 1322 1318 CONECT 1323 1318 CONECT 1324 1317 CONECT 1325 1317 CONECT 1326 1255 CONECT 1327 1251 1328 1334 1335 CONECT 1328 1327 1329 1332 1333 CONECT 1329 1250 1328 1330 1331 CONECT 1330 1329 CONECT 1331 1329 CONECT 1332 1328 CONECT 1333 1328 CONECT 1334 1327 CONECT 1335 1327 CONECT 1336 1251 CONECT 1337 1247 1338 1344 1345 CONECT 1338 1337 1339 1342 1343 CONECT 1339 1246 1338 1340 1341 CONECT 1340 1339 CONECT 1341 1339 CONECT 1342 1338 CONECT 1343 1338 CONECT 1344 1337 CONECT 1345 1337 CONECT 1346 1247 CONECT 1347 1243 1348 1349 1350 CONECT 1348 1347 CONECT 1349 1347 CONECT 1350 1347 CONECT 1351 1243 CONECT 1352 1242 CONECT 1353 1239 1354 1360 1361 CONECT 1354 1353 1355 1358 1359 CONECT 1355 1238 1354 1356 1357 CONECT 1356 1355 CONECT 1357 1355 CONECT 1358 1354 CONECT 1359 1354 CONECT 1360 1353 CONECT 1361 1353 CONECT 1362 1239 CONECT 1363 1235 1364 1368 1372 CONECT 1364 1363 1365 1366 1367 CONECT 1365 1364 CONECT 1366 1364 CONECT 1367 1364 CONECT 1368 1363 1369 1370 1371 CONECT 1369 1368 CONECT 1370 1368 CONECT 1371 1368 CONECT 1372 1363 CONECT 1373 1235 CONECT 1374 1234 CONECT 1375 1231 1376 1389 1390 CONECT 1376 1375 1377 1387 1388 CONECT 1377 1376 1378 1385 1386 CONECT 1378 1377 1379 1383 1384 CONECT 1379 1378 1380 1381 1382 CONECT 1380 1379 CONECT 1381 1379 CONECT 1382 1379 CONECT 1383 1378 CONECT 1384 1378 CONECT 1385 1377 CONECT 1386 1377 CONECT 1387 1376 CONECT 1388 1376 CONECT 1389 1375 CONECT 1390 1375 CONECT 1391 1231 CONECT 1392 1230 CONECT 1393 1227 1394 1405 1406 CONECT 1394 1393 1395 1399 CONECT 1395 1394 1396 1404 CONECT 1396 1395 1397 1403 CONECT 1397 1396 1398 1402 CONECT 1398 1397 1399 1401 CONECT 1399 1394 1398 1400 CONECT 1400 1399 CONECT 1401 1398 CONECT 1402 1397 CONECT 1403 1396 CONECT 1404 1395 CONECT 1405 1393 CONECT 1406 1393 CONECT 1407 1227 CONECT 1408 1226 CONECT 1409 1223 1410 1412 1416 CONECT 1410 1409 1411 CONECT 1411 1410 CONECT 1412 1409 1413 1414 1415 CONECT 1413 1412 CONECT 1414 1412 CONECT 1415 1412 CONECT 1416 1409 CONECT 1417 1223 CONECT 1418 1222 CONECT 1419 1219 1420 1431 1432 CONECT 1420 1419 1421 1425 CONECT 1421 1420 1422 1430 CONECT 1422 1421 1423 1429 CONECT 1423 1422 1424 1428 CONECT 1424 1423 1425 1427 CONECT 1425 1420 1424 1426 CONECT 1426 1425 CONECT 1427 1424 CONECT 1428 1423 CONECT 1429 1422 CONECT 1430 1421 CONECT 1431 1419 CONECT 1432 1419 CONECT 1433 1219 CONECT 1434 1218 CONECT 1435 1215 1436 1442 1443 CONECT 1436 1435 1437 1440 1441 CONECT 1437 1214 1436 1438 1439 CONECT 1438 1437 CONECT 1439 1437 CONECT 1440 1436 CONECT 1441 1436 CONECT 1442 1435 CONECT 1443 1435 CONECT 1444 1215 CONECT 1445 1211 1446 1456 1457 CONECT 1446 1445 1447 1451 1455 CONECT 1447 1446 1448 1449 1450 CONECT 1448 1447 CONECT 1449 1447 CONECT 1450 1447 CONECT 1451 1446 1452 1453 1454 CONECT 1452 1451 CONECT 1453 1451 CONECT 1454 1451 CONECT 1455 1446 CONECT 1456 1445 CONECT 1457 1445 CONECT 1458 1211 CONECT 1459 1210 CONECT 1460 1207 1461 1463 1464 CONECT 1461 1460 1462 CONECT 1462 1461 CONECT 1463 1460 CONECT 1464 1460 CONECT 1465 1207 CONECT 1466 1206 CONECT 1467 1206 CONECT 1468 1206 MASTER 0 0 0 0 0 0 0 0 1467 1 267 9 END
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Entry Information
PDB ID
6r8i
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
PP4R3A EVH1 domain
Ligand Name
19-mer
EC.Number
E.C.-.-.-.-
Resolution
1.52(Å)
Affinity (Kd/Ki/IC50)
Kd=0.94uM
Release Year
2019
Protein/NA Sequence
Check fasta file
Primary Reference
(2019) Mol.Cell Vol. 76: pp. 953-964
Ligand Properties
Formula
C
8
9
H
1
3
6
N
1
8
O
2
1
Molecular Weight
1794.140
Exact Mass
1793.010
No. of atoms
264
No. of bonds
272
Polar Surface Area
557.34
LOGP Value
-0.21 (
Computed with XLOGP3
)
-0.90 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 14
No. of Hydrogen Bond Acceptors: 21
No. of Rotatable Bonds: 60
No. of Nitrogen and Oxygen Atoms: 39
No. of Rings: 9
Canonical SMILES
OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CC(C)C)CCCC[NH3+])C
InChI String
InChI=1S/C89H134N18O21/c1-50(2)44-61(96-73(111)57(91)48-108)83(121)101-37-17-30-65(101)79(117)94-60(47-56-26-13-10-14-27-56)76(114)100-72(54(8)110)81(119)95-59(46-55-24-11-9-12-25-55)75(113)93-58(28-15-16-36-90)74(112)99-71(52(5)6)88(126)103-39-19-29-64(103)78(116)92-53(7)82(120)104-40-20-32-67(104)86(124)106-42-22-34-69(106)85(123)102-38-18-31-66(102)80(118)98-63(49-109)77(115)97-62(45-51(3)4)84(122)105-41-21-33-68(105)87(125)107-43-23-35-70(107)89(127)128/h9-14,24-27,50-54,57-72,108-110H,15-23,28-49,90-91H2,1-8H3,(H,92,116)(H,93,113)(H,94,117)(H,95,119)(H,96,111)(H,97,115)(H,98,118)(H,99,112)(H,100,114)(H,127,128)/p+2/t53-,54+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
Links to External Databases
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Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q6IN85
Entrez Gene ID
NCBI Entrez Gene ID:
55671
ASD
Information of known allosteric effects of PDB entries
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