Browse entries in the PDBbind-CN Database
HEADER 3WHW_COMPLEX COMPND 3WHW_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 154 ALA SER ARG LEU TYR THR LEU VAL LEU VAL LEU GLN PRO SEQRES 2 A 154 GLN ARG VAL LEU LEU GLY MET LYS LYS ARG GLY PHE GLY SEQRES 3 A 154 ALA GLY ARG TRP ASN GLY PHE GLY GLY LYS VAL GLN GLU SEQRES 4 A 154 GLY GLU THR ILE GLU ASP GLY ALA ARG ARG GLU LEU GLN SEQRES 5 A 154 GLU GLU SER GLY LEU THR VAL ASP ALA LEU HIS LYS VAL SEQRES 6 A 154 GLY GLN ILE VAL PHE GLU PHE VAL GLY GLU PRO GLU LEU SEQRES 7 A 154 MET ASP VAL HIS VAL PHE CYS THR ASP SER ILE GLN GLY SEQRES 8 A 154 THR PRO VAL GLU SER ASP GLU MET ARG PRO CYS TRP PHE SEQRES 9 A 154 GLN LEU ASP GLN ILE PRO PHE LYS ASP MET TRP PRO ASP SEQRES 10 A 154 ASP SER TYR TRP PHE PRO LEU LEU LEU GLN LYS LYS LYS SEQRES 11 A 154 PHE HIS GLY TYR PHE LYS PHE GLN GLY GLN ASP THR ILE SEQRES 12 A 154 LEU ASP TYR THR LEU ARG GLU VAL ASP THR VAL HET RUX A 177 68 ATOM 1 N ALA A 3 -2.776 -42.702 17.761 1.00 62.47 N ATOM 2 CA ALA A 3 -3.948 -41.872 17.511 1.00 73.89 C ATOM 3 C ALA A 3 -3.571 -40.395 17.410 1.00 81.01 C ATOM 4 O ALA A 3 -2.754 -39.897 18.188 1.00 78.39 O ATOM 5 CB ALA A 3 -4.986 -42.080 18.601 1.00 74.02 C ATOM 6 HN3 ALA A 3 -2.331 -42.412 18.655 1.00 0.00 H ATOM 7 HN2 ALA A 3 -2.098 -42.586 16.981 1.00 0.00 H ATOM 8 HN1 ALA A 3 -3.066 -43.699 17.824 1.00 0.00 H ATOM 9 N SER A 4 -4.168 -39.702 16.444 1.00 75.68 N ATOM 10 CA SER A 4 -3.881 -38.291 16.219 1.00 49.57 C ATOM 11 C SER A 4 -5.160 -37.480 16.037 1.00 55.01 C ATOM 12 O SER A 4 -6.228 -38.037 15.791 1.00 69.88 O ATOM 13 CB SER A 4 -2.975 -38.121 14.999 1.00 52.70 C ATOM 14 OG SER A 4 -3.591 -38.643 13.836 1.00 61.44 O ATOM 15 HG SER A 4 -2.987 -38.522 13.061 1.00 0.00 H ATOM 16 H SER A 4 -4.859 -40.181 15.832 1.00 0.00 H ATOM 17 N ARG A 5 -5.038 -36.164 16.160 1.00 59.21 N ATOM 18 CA ARG A 5 -6.154 -35.258 15.928 1.00 48.22 C ATOM 19 C ARG A 5 -5.819 -34.285 14.814 1.00 45.13 C ATOM 20 O ARG A 5 -4.716 -33.739 14.799 1.00 36.74 O ATOM 21 CB ARG A 5 -6.480 -34.472 17.189 1.00 43.66 C ATOM 22 CG ARG A 5 -7.949 -34.297 17.365 1.00 55.67 C ATOM 23 CD ARG A 5 -8.296 -32.938 17.896 1.00 55.78 C ATOM 24 NE ARG A 5 -9.657 -32.593 17.510 1.00 67.81 N ATOM 25 CZ ARG A 5 -10.697 -32.577 18.339 1.00 74.43 C ATOM 26 NH1 ARG A 5 -10.540 -32.870 19.625 1.00 63.89 N ATOM 27 NH2 ARG A 5 -11.895 -32.252 17.877 1.00 80.60 N ATOM 28 HE ARG A 5 -9.828 -32.341 16.516 1.00 0.00 H ATOM 29 HH12 ARG A 5 -11.359 -32.855 20.266 1.00 0.00 H ATOM 30 HH11 ARG A 5 -9.598 -33.115 19.991 1.00 0.00 H ATOM 31 HH22 ARG A 5 -12.713 -32.237 18.519 1.00 0.00 H ATOM 32 HH21 ARG A 5 -12.017 -32.012 16.873 1.00 0.00 H ATOM 33 H ARG A 5 -4.116 -35.767 16.431 1.00 0.00 H ATOM 34 N LEU A 6 -6.768 -34.033 13.917 1.00 42.96 N ATOM 35 CA LEU A 6 -6.528 -33.184 12.752 1.00 31.12 C ATOM 36 C LEU A 6 -6.593 -31.687 13.059 1.00 36.21 C ATOM 37 O LEU A 6 -7.547 -31.218 13.675 1.00 34.74 O ATOM 38 CB LEU A 6 -7.521 -33.532 11.650 1.00 33.69 C ATOM 39 CG LEU A 6 -7.257 -34.840 10.907 1.00 34.69 C ATOM 40 CD1 LEU A 6 -8.372 -35.133 9.909 1.00 31.15 C ATOM 41 CD2 LEU A 6 -5.910 -34.778 10.211 1.00 30.61 C ATOM 42 H LEU A 6 -7.710 -34.453 14.049 1.00 0.00 H ATOM 43 N TYR A 7 -5.578 -30.950 12.613 1.00 37.63 N ATOM 44 CA TYR A 7 -5.514 -29.500 12.774 1.00 26.63 C ATOM 45 C TYR A 7 -5.161 -28.814 11.458 1.00 37.80 C ATOM 46 O TYR A 7 -4.536 -29.415 10.588 1.00 44.63 O ATOM 47 CB TYR A 7 -4.463 -29.125 13.816 1.00 30.70 C ATOM 48 CG TYR A 7 -4.836 -29.442 15.243 1.00 37.31 C ATOM 49 CD1 TYR A 7 -4.478 -30.653 15.825 1.00 34.01 C ATOM 50 CD2 TYR A 7 -5.530 -28.522 16.017 1.00 26.85 C ATOM 51 CE1 TYR A 7 -4.815 -30.944 17.133 1.00 34.29 C ATOM 52 CE2 TYR A 7 -5.865 -28.803 17.327 1.00 27.78 C ATOM 53 CZ TYR A 7 -5.508 -30.016 17.882 1.00 40.97 C ATOM 54 OH TYR A 7 -5.846 -30.301 19.188 1.00 35.50 O ATOM 55 HH TYR A 7 -5.516 -31.204 19.423 1.00 0.00 H ATOM 56 H TYR A 7 -4.794 -31.430 12.127 1.00 0.00 H ATOM 57 N THR A 8 -5.554 -27.551 11.321 1.00 37.86 N ATOM 58 CA THR A 8 -5.219 -26.773 10.130 1.00 39.85 C ATOM 59 C THR A 8 -4.307 -25.586 10.456 1.00 34.24 C ATOM 60 O THR A 8 -4.352 -25.030 11.555 1.00 34.41 O ATOM 61 CB THR A 8 -6.482 -26.252 9.402 1.00 40.25 C ATOM 62 OG1 THR A 8 -7.289 -25.491 10.308 1.00 48.64 O ATOM 63 CG2 THR A 8 -7.295 -27.407 8.851 1.00 42.90 C ATOM 64 HG1 THR A 8 -7.563 -26.065 11.067 1.00 0.00 H ATOM 65 H THR A 8 -6.112 -27.107 12.078 1.00 0.00 H ATOM 66 N LEU A 9 -3.472 -25.211 9.494 1.00 25.17 N ATOM 67 CA LEU A 9 -2.617 -24.044 9.642 1.00 30.61 C ATOM 68 C LEU A 9 -2.508 -23.315 8.311 1.00 39.27 C ATOM 69 O LEU A 9 -1.984 -23.855 7.339 1.00 38.31 O ATOM 70 CB LEU A 9 -1.234 -24.447 10.146 1.00 30.57 C ATOM 71 CG LEU A 9 -0.314 -23.287 10.523 1.00 44.19 C ATOM 72 CD1 LEU A 9 -0.952 -22.520 11.634 1.00 66.37 C ATOM 73 CD2 LEU A 9 1.056 -23.794 10.923 1.00 35.18 C ATOM 74 H LEU A 9 -3.428 -25.765 8.615 1.00 0.00 H ATOM 75 N VAL A 10 -3.005 -22.082 8.272 1.00 31.43 N ATOM 76 CA VAL A 10 -3.031 -21.319 7.032 1.00 34.00 C ATOM 77 C VAL A 10 -2.046 -20.158 7.068 1.00 38.23 C ATOM 78 O VAL A 10 -2.111 -19.295 7.948 1.00 48.63 O ATOM 79 CB VAL A 10 -4.447 -20.787 6.724 1.00 28.06 C ATOM 80 CG1 VAL A 10 -4.438 -19.978 5.440 1.00 30.98 C ATOM 81 CG2 VAL A 10 -5.436 -21.941 6.621 1.00 24.57 C ATOM 82 H VAL A 10 -3.382 -21.655 9.142 1.00 0.00 H ATOM 83 N LEU A 11 -1.130 -20.149 6.106 1.00 32.06 N ATOM 84 CA LEU A 11 -0.164 -19.067 5.992 1.00 27.28 C ATOM 85 C LEU A 11 -0.430 -18.252 4.734 1.00 36.62 C ATOM 86 O LEU A 11 -0.182 -18.714 3.625 1.00 35.80 O ATOM 87 CB LEU A 11 1.267 -19.607 5.985 1.00 24.48 C ATOM 88 CG LEU A 11 1.880 -19.997 7.335 1.00 36.31 C ATOM 89 CD1 LEU A 11 1.727 -18.867 8.343 1.00 43.43 C ATOM 90 CD2 LEU A 11 1.300 -21.298 7.885 1.00 42.41 C ATOM 91 H LEU A 11 -1.103 -20.931 5.421 1.00 0.00 H ATOM 92 N VAL A 12 -0.967 -17.048 4.913 1.00 40.82 N ATOM 93 CA VAL A 12 -1.169 -16.134 3.797 1.00 47.89 C ATOM 94 C VAL A 12 0.175 -15.545 3.379 1.00 46.89 C ATOM 95 O VAL A 12 0.717 -14.672 4.057 1.00 50.31 O ATOM 96 CB VAL A 12 -2.146 -15.006 4.162 1.00 54.13 C ATOM 97 CG1 VAL A 12 -2.245 -13.998 3.027 1.00 57.87 C ATOM 98 CG2 VAL A 12 -3.512 -15.583 4.492 1.00 45.85 C ATOM 99 H VAL A 12 -1.248 -16.753 5.870 1.00 0.00 H ATOM 100 N LEU A 13 0.716 -16.037 2.269 1.00 48.80 N ATOM 101 CA LEU A 13 2.049 -15.637 1.828 1.00 43.58 C ATOM 102 C LEU A 13 2.014 -14.848 0.527 1.00 59.92 C ATOM 103 O LEU A 13 1.590 -15.357 -0.510 1.00 76.99 O ATOM 104 CB LEU A 13 2.953 -16.863 1.680 1.00 35.75 C ATOM 105 CG LEU A 13 4.425 -16.561 1.416 1.00 52.14 C ATOM 106 CD1 LEU A 13 4.984 -15.682 2.520 1.00 43.67 C ATOM 107 CD2 LEU A 13 5.225 -17.848 1.293 1.00 38.58 C ATOM 108 H LEU A 13 0.177 -16.722 1.702 1.00 0.00 H ATOM 109 N GLN A 14 2.463 -13.600 0.596 1.00 45.97 N ATOM 110 CA GLN A 14 2.519 -12.723 -0.568 1.00 42.67 C ATOM 111 C GLN A 14 3.987 -12.476 -0.932 1.00 54.05 C ATOM 112 O GLN A 14 4.866 -12.692 -0.097 1.00 66.40 O ATOM 113 CB GLN A 14 1.781 -11.418 -0.270 1.00 45.08 C ATOM 114 CG GLN A 14 0.291 -11.604 -0.021 1.00 40.61 C ATOM 115 CD GLN A 14 -0.479 -10.298 -0.027 1.00 55.07 C ATOM 116 OE1 GLN A 14 0.101 -9.213 0.046 1.00 58.97 O ATOM 117 NE2 GLN A 14 -1.800 -10.397 -0.115 1.00 63.60 N ATOM 118 HE22 GLN A 14 -2.248 -11.333 -0.175 1.00 0.00 H ATOM 119 HE21 GLN A 14 -2.386 -9.538 -0.124 1.00 0.00 H ATOM 120 H GLN A 14 2.787 -13.234 1.514 1.00 0.00 H ATOM 121 N PRO A 15 4.261 -12.048 -2.183 1.00 51.99 N ATOM 122 CA PRO A 15 5.631 -11.897 -2.694 1.00 59.76 C ATOM 123 C PRO A 15 6.607 -11.173 -1.764 1.00 67.90 C ATOM 124 O PRO A 15 7.812 -11.424 -1.833 1.00 64.47 O ATOM 125 CB PRO A 15 5.418 -11.077 -3.975 1.00 50.64 C ATOM 126 CG PRO A 15 4.103 -11.526 -4.461 1.00 51.65 C ATOM 127 CD PRO A 15 3.265 -11.801 -3.241 1.00 51.74 C ATOM 128 N GLN A 16 6.091 -10.292 -0.915 1.00 73.93 N ATOM 129 CA GLN A 16 6.942 -9.460 -0.079 1.00 69.83 C ATOM 130 C GLN A 16 6.470 -9.333 1.346 1.00 62.63 C ATOM 131 O GLN A 16 6.996 -8.498 2.088 1.00 63.35 O ATOM 132 CB GLN A 16 7.010 -8.071 -0.667 1.00 64.41 C ATOM 133 CG GLN A 16 7.724 -8.008 -1.962 1.00 75.38 C ATOM 134 CD GLN A 16 7.488 -6.683 -2.612 1.00 82.38 C ATOM 135 OE1 GLN A 16 8.263 -5.744 -2.434 1.00 84.70 O ATOM 136 NE2 GLN A 16 6.390 -6.580 -3.348 1.00 78.35 N ATOM 137 HE22 GLN A 16 5.766 -7.403 -3.469 1.00 0.00 H ATOM 138 HE21 GLN A 16 6.153 -5.676 -3.805 1.00 0.00 H ATOM 139 H GLN A 16 5.058 -10.195 -0.846 1.00 0.00 H ATOM 140 N ARG A 17 5.444 -10.089 1.712 1.00 65.15 N ATOM 141 CA ARG A 17 4.938 -10.004 3.069 1.00 51.55 C ATOM 142 C ARG A 17 4.188 -11.280 3.435 1.00 40.50 C ATOM 143 O ARG A 17 3.715 -12.015 2.566 1.00 58.90 O ATOM 144 CB ARG A 17 4.028 -8.778 3.207 1.00 47.40 C ATOM 145 CG ARG A 17 2.862 -8.748 2.237 1.00 42.02 C ATOM 146 CD ARG A 17 1.946 -7.571 2.507 1.00 49.88 C ATOM 147 NE ARG A 17 0.745 -7.612 1.678 1.00 77.49 N ATOM 148 CZ ARG A 17 -0.184 -6.663 1.664 1.00 80.12 C ATOM 149 NH1 ARG A 17 -0.063 -5.607 2.455 1.00 57.14 N ATOM 150 NH2 ARG A 17 -1.265 -6.802 0.907 1.00 81.53 N ATOM 151 HE ARG A 17 0.608 -8.437 1.059 1.00 0.00 H ATOM 152 HH12 ARG A 17 -0.790 -4.863 2.445 1.00 0.00 H ATOM 153 HH11 ARG A 17 0.759 -5.522 3.086 1.00 0.00 H ATOM 154 HH22 ARG A 17 -1.992 -6.058 0.897 1.00 0.00 H ATOM 155 HH21 ARG A 17 -1.385 -7.655 0.324 1.00 0.00 H ATOM 156 H ARG A 17 5.004 -10.739 1.030 1.00 0.00 H ATOM 157 N VAL A 18 4.055 -11.521 4.731 1.00 35.69 N ATOM 158 CA VAL A 18 3.327 -12.674 5.240 1.00 53.30 C ATOM 159 C VAL A 18 2.382 -12.242 6.360 1.00 56.58 C ATOM 160 O VAL A 18 2.730 -11.400 7.187 1.00 53.56 O ATOM 161 CB VAL A 18 4.290 -13.788 5.737 1.00 48.76 C ATOM 162 CG1 VAL A 18 5.235 -13.259 6.813 1.00 50.83 C ATOM 163 CG2 VAL A 18 3.512 -14.998 6.237 1.00 49.06 C ATOM 164 H VAL A 18 4.487 -10.862 5.410 1.00 0.00 H ATOM 165 N LEU A 19 1.176 -12.801 6.368 1.00 59.22 N ATOM 166 CA LEU A 19 0.173 -12.437 7.363 1.00 53.37 C ATOM 167 C LEU A 19 0.207 -13.354 8.584 1.00 50.98 C ATOM 168 O LEU A 19 0.099 -14.571 8.467 1.00 49.46 O ATOM 169 CB LEU A 19 -1.227 -12.447 6.745 1.00 51.63 C ATOM 170 CG LEU A 19 -2.357 -12.035 7.689 1.00 53.79 C ATOM 171 CD1 LEU A 19 -2.220 -10.577 8.078 1.00 38.23 C ATOM 172 CD2 LEU A 19 -3.708 -12.297 7.059 1.00 54.47 C ATOM 173 H LEU A 19 0.942 -13.514 5.648 1.00 0.00 H ATOM 174 N LEU A 20 0.362 -12.756 9.758 1.00 45.38 N ATOM 175 CA LEU A 20 0.354 -13.505 11.003 1.00 44.29 C ATOM 176 C LEU A 20 -0.624 -12.866 11.982 1.00 48.28 C ATOM 177 O LEU A 20 -0.945 -11.689 11.866 1.00 27.07 O ATOM 178 CB LEU A 20 1.765 -13.568 11.607 1.00 21.99 C ATOM 179 CG LEU A 20 2.849 -14.252 10.765 1.00 31.36 C ATOM 180 CD1 LEU A 20 4.202 -14.158 11.439 1.00 26.52 C ATOM 181 CD2 LEU A 20 2.502 -15.701 10.497 1.00 32.94 C ATOM 182 H LEU A 20 0.493 -11.725 9.788 1.00 0.00 H ATOM 183 N GLY A 21 -1.100 -13.647 12.945 1.00 42.70 N ATOM 184 CA GLY A 21 -2.057 -13.148 13.912 1.00 33.42 C ATOM 185 C GLY A 21 -1.651 -13.432 15.342 1.00 39.51 C ATOM 186 O GLY A 21 -1.322 -14.561 15.692 1.00 40.56 O ATOM 187 H GLY A 21 -0.780 -14.635 13.006 1.00 0.00 H ATOM 188 N MET A 22 -1.696 -12.397 16.173 1.00 45.67 N ATOM 189 CA MET A 22 -1.369 -12.524 17.584 1.00 34.78 C ATOM 190 C MET A 22 -2.490 -13.242 18.322 1.00 49.58 C ATOM 191 O MET A 22 -3.584 -12.702 18.487 1.00 51.53 O ATOM 192 CB MET A 22 -1.115 -11.143 18.195 1.00 33.18 C ATOM 193 CG MET A 22 -0.993 -11.118 19.705 1.00 25.37 C ATOM 194 SD MET A 22 0.256 -12.224 20.363 1.00 44.88 S ATOM 195 CE MET A 22 1.750 -11.518 19.696 1.00 35.68 C ATOM 196 H MET A 22 -1.974 -11.466 15.803 1.00 0.00 H ATOM 197 N LYS A 23 -2.206 -14.466 18.759 1.00 51.34 N ATOM 198 CA LYS A 23 -3.178 -15.272 19.488 1.00 51.68 C ATOM 199 C LYS A 23 -3.472 -14.628 20.841 1.00 49.38 C ATOM 200 O LYS A 23 -2.573 -14.412 21.651 1.00 39.46 O ATOM 201 CB LYS A 23 -2.645 -16.694 19.680 1.00 58.78 C ATOM 202 CG LYS A 23 -3.684 -17.702 20.134 1.00 56.65 C ATOM 203 CD LYS A 23 -4.490 -18.233 18.962 1.00 56.99 C ATOM 204 CE LYS A 23 -5.632 -19.122 19.428 1.00 40.94 C ATOM 205 NZ LYS A 23 -5.154 -20.192 20.336 1.00 49.91 N ATOM 206 HZ1 LYS A 23 -4.459 -20.783 19.837 1.00 0.00 H ATOM 207 HZ2 LYS A 23 -4.709 -19.762 21.172 1.00 0.00 H ATOM 208 HZ3 LYS A 23 -5.960 -20.778 20.633 1.00 0.00 H ATOM 209 H LYS A 23 -1.261 -14.860 18.575 1.00 0.00 H ATOM 210 N LYS A 24 -4.744 -14.318 21.070 1.00 52.66 N ATOM 211 CA LYS A 24 -5.158 -13.525 22.228 1.00 54.66 C ATOM 212 C LYS A 24 -5.533 -14.409 23.407 1.00 65.48 C ATOM 213 O LYS A 24 -5.460 -13.960 24.560 1.00 73.46 O ATOM 214 CB LYS A 24 -6.288 -12.571 21.853 1.00 67.04 C ATOM 215 CG LYS A 24 -5.867 -11.494 20.858 1.00 69.31 C ATOM 216 CD LYS A 24 -7.071 -10.859 20.188 1.00 70.20 C ATOM 217 CE LYS A 24 -7.982 -10.207 21.206 1.00 66.02 C ATOM 218 NZ LYS A 24 -9.149 -9.564 20.550 1.00 77.25 N ATOM 219 HZ1 LYS A 24 -8.815 -8.835 19.888 1.00 0.00 H ATOM 220 HZ2 LYS A 24 -9.692 -10.283 20.030 1.00 0.00 H ATOM 221 HZ3 LYS A 24 -9.754 -9.126 21.274 1.00 0.00 H ATOM 222 H LYS A 24 -5.470 -14.650 20.403 1.00 0.00 H ATOM 223 N ARG A 25 -5.956 -15.641 23.087 1.00 73.08 N ATOM 224 CA ARG A 25 -6.289 -16.652 24.090 1.00 71.59 C ATOM 225 C ARG A 25 -5.986 -18.176 23.723 1.00 74.75 C ATOM 226 O ARG A 25 -5.561 -18.605 22.635 1.00 85.82 O ATOM 227 CB ARG A 25 -7.765 -16.372 24.582 1.00 71.82 C ATOM 228 CG ARG A 25 -8.792 -16.459 23.428 1.00 70.68 C ATOM 229 CD ARG A 25 -10.253 -16.591 23.849 1.00 70.34 C ATOM 230 NE ARG A 25 -11.044 -15.406 23.517 1.00 73.58 N ATOM 231 CZ ARG A 25 -12.349 -15.290 23.751 1.00 66.33 C ATOM 232 NH1 ARG A 25 -13.012 -16.291 24.311 1.00 58.29 N ATOM 233 NH2 ARG A 25 -12.991 -14.176 23.426 1.00 59.17 N ATOM 234 HE ARG A 25 -10.556 -14.604 23.070 1.00 0.00 H ATOM 235 HH12 ARG A 25 -14.032 -16.201 24.494 1.00 0.00 H ATOM 236 HH11 ARG A 25 -12.513 -17.167 24.567 1.00 0.00 H ATOM 237 HH22 ARG A 25 -14.011 -14.091 23.611 1.00 0.00 H ATOM 238 HH21 ARG A 25 -12.475 -13.388 22.986 1.00 0.00 H ATOM 239 H ARG A 25 -6.051 -15.888 22.081 1.00 0.00 H ATOM 240 N GLY A 26 -6.242 -18.990 24.780 1.00 70.03 N ATOM 241 CA GLY A 26 -6.191 -20.394 24.475 1.00 73.49 C ATOM 242 C GLY A 26 -4.791 -20.843 24.136 1.00 71.38 C ATOM 243 O GLY A 26 -3.789 -20.250 24.558 1.00 67.40 O ATOM 244 H GLY A 26 -6.457 -18.628 25.731 1.00 0.00 H ATOM 245 N PHE A 27 -4.730 -21.899 23.338 1.00 70.38 N ATOM 246 CA PHE A 27 -3.479 -22.547 22.961 1.00 59.82 C ATOM 247 C PHE A 27 -2.617 -21.659 22.063 1.00 61.01 C ATOM 248 O PHE A 27 -3.045 -21.244 20.988 1.00 66.80 O ATOM 249 CB PHE A 27 -3.786 -23.885 22.273 1.00 41.34 C ATOM 250 CG PHE A 27 -2.573 -24.734 22.006 1.00 37.39 C ATOM 251 CD1 PHE A 27 -2.004 -25.488 23.017 1.00 56.58 C ATOM 252 CD2 PHE A 27 -2.024 -24.803 20.736 1.00 35.64 C ATOM 253 CE1 PHE A 27 -0.895 -26.282 22.772 1.00 56.84 C ATOM 254 CE2 PHE A 27 -0.920 -25.591 20.484 1.00 37.86 C ATOM 255 CZ PHE A 27 -0.353 -26.333 21.505 1.00 44.96 C ATOM 256 H PHE A 27 -5.619 -22.285 22.961 1.00 0.00 H ATOM 257 N GLY A 28 -1.393 -21.388 22.506 1.00 57.04 N ATOM 258 CA GLY A 28 -0.451 -20.610 21.721 1.00 47.90 C ATOM 259 C GLY A 28 -0.623 -19.114 21.880 1.00 51.23 C ATOM 260 O GLY A 28 -0.120 -18.335 21.069 1.00 38.49 O ATOM 261 H GLY A 28 -1.103 -21.743 23.440 1.00 0.00 H ATOM 262 N ALA A 29 -1.324 -18.711 22.935 1.00 56.35 N ATOM 263 CA ALA A 29 -1.573 -17.298 23.200 1.00 53.83 C ATOM 264 C ALA A 29 -0.288 -16.545 23.509 1.00 59.99 C ATOM 265 O ALA A 29 0.606 -17.064 24.177 1.00 64.64 O ATOM 266 CB ALA A 29 -2.551 -17.144 24.344 1.00 50.21 C ATOM 267 H ALA A 29 -1.706 -19.423 23.590 1.00 0.00 H ATOM 268 N GLY A 30 -0.204 -15.315 23.022 1.00 58.48 N ATOM 269 CA GLY A 30 0.965 -14.489 23.255 1.00 58.79 C ATOM 270 C GLY A 30 1.986 -14.642 22.150 1.00 59.46 C ATOM 271 O GLY A 30 3.060 -14.042 22.195 1.00 64.80 O ATOM 272 H GLY A 30 -0.993 -14.934 22.461 1.00 0.00 H ATOM 273 N ARG A 31 1.648 -15.449 21.150 1.00 56.34 N ATOM 274 CA ARG A 31 2.553 -15.696 20.036 1.00 48.36 C ATOM 275 C ARG A 31 1.887 -15.389 18.707 1.00 38.85 C ATOM 276 O ARG A 31 0.669 -15.442 18.592 1.00 44.24 O ATOM 277 CB ARG A 31 3.040 -17.147 20.050 1.00 47.21 C ATOM 278 CG ARG A 31 4.030 -17.453 21.154 1.00 51.62 C ATOM 279 CD ARG A 31 4.484 -18.892 21.106 1.00 51.08 C ATOM 280 NE ARG A 31 5.670 -19.101 21.929 1.00 70.00 N ATOM 281 CZ ARG A 31 6.011 -20.265 22.469 1.00 75.94 C ATOM 282 NH1 ARG A 31 5.253 -21.334 22.276 1.00 69.84 N ATOM 283 NH2 ARG A 31 7.111 -20.363 23.204 1.00 85.63 N ATOM 284 HE ARG A 31 6.289 -18.284 22.104 1.00 0.00 H ATOM 285 HH12 ARG A 31 5.521 -22.245 22.700 1.00 0.00 H ATOM 286 HH11 ARG A 31 4.389 -21.262 21.701 1.00 0.00 H ATOM 287 HH22 ARG A 31 7.375 -21.276 23.625 1.00 0.00 H ATOM 288 HH21 ARG A 31 7.709 -19.526 23.359 1.00 0.00 H ATOM 289 H ARG A 31 0.718 -15.914 21.163 1.00 0.00 H ATOM 290 N TRP A 32 2.699 -15.062 17.707 1.00 44.03 N ATOM 291 CA TRP A 32 2.203 -14.816 16.356 1.00 43.96 C ATOM 292 C TRP A 32 2.041 -16.108 15.590 1.00 44.80 C ATOM 293 O TRP A 32 2.973 -16.899 15.458 1.00 55.84 O ATOM 294 CB TRP A 32 3.131 -13.890 15.584 1.00 50.61 C ATOM 295 CG TRP A 32 3.237 -12.513 16.161 1.00 50.00 C ATOM 296 CD1 TRP A 32 4.206 -12.054 17.009 1.00 49.32 C ATOM 297 CD2 TRP A 32 2.358 -11.410 15.928 1.00 45.04 C ATOM 298 NE1 TRP A 32 3.980 -10.738 17.322 1.00 41.89 N ATOM 299 CE2 TRP A 32 2.849 -10.315 16.667 1.00 44.55 C ATOM 300 CE3 TRP A 32 1.196 -11.238 15.166 1.00 39.63 C ATOM 301 CZ2 TRP A 32 2.225 -9.071 16.671 1.00 37.58 C ATOM 302 CZ3 TRP A 32 0.579 -10.001 15.168 1.00 49.74 C ATOM 303 CH2 TRP A 32 1.093 -8.935 15.917 1.00 44.72 C ATOM 304 HE1 TRP A 32 4.568 -10.156 17.952 1.00 0.00 H ATOM 305 H TRP A 32 3.719 -14.979 17.892 1.00 0.00 H ATOM 306 N ASN A 33 0.841 -16.304 15.079 1.00 35.57 N ATOM 307 CA ASN A 33 0.460 -17.572 14.515 1.00 37.43 C ATOM 308 C ASN A 33 -0.116 -17.491 13.129 1.00 36.60 C ATOM 309 O ASN A 33 -0.591 -16.435 12.730 1.00 40.56 O ATOM 310 CB ASN A 33 -0.594 -18.149 15.428 1.00 46.28 C ATOM 311 CG ASN A 33 -0.050 -19.161 16.342 1.00 46.94 C ATOM 312 OD1 ASN A 33 0.004 -19.059 17.515 1.00 47.31 O ATOM 313 ND2 ASN A 33 0.418 -20.057 15.801 1.00 56.15 N ATOM 314 HD22 ASN A 33 0.359 -20.128 14.765 1.00 0.00 H ATOM 315 HD21 ASN A 33 0.901 -20.799 16.346 1.00 0.00 H ATOM 316 H ASN A 33 0.154 -15.524 15.084 1.00 0.00 H ATOM 317 N GLY A 34 -0.126 -18.607 12.410 1.00 39.40 N ATOM 318 CA GLY A 34 -0.924 -18.679 11.203 1.00 40.38 C ATOM 319 C GLY A 34 -2.353 -18.948 11.618 1.00 41.26 C ATOM 320 O GLY A 34 -2.641 -19.099 12.802 1.00 45.53 O ATOM 321 H GLY A 34 0.437 -19.427 12.712 1.00 0.00 H ATOM 322 N PHE A 35 -3.256 -19.032 10.655 1.00 42.25 N ATOM 323 CA PHE A 35 -4.653 -19.248 10.990 1.00 36.18 C ATOM 324 C PHE A 35 -5.053 -20.712 10.829 1.00 48.58 C ATOM 325 O PHE A 35 -4.523 -21.418 9.975 1.00 41.02 O ATOM 326 CB PHE A 35 -5.543 -18.315 10.166 1.00 45.18 C ATOM 327 CG PHE A 35 -5.188 -16.862 10.322 1.00 53.12 C ATOM 328 CD1 PHE A 35 -5.678 -16.125 11.388 1.00 50.72 C ATOM 329 CD2 PHE A 35 -4.356 -16.237 9.410 1.00 50.42 C ATOM 330 CE1 PHE A 35 -5.341 -14.793 11.542 1.00 36.30 C ATOM 331 CE2 PHE A 35 -4.023 -14.903 9.555 1.00 51.56 C ATOM 332 CZ PHE A 35 -4.516 -14.180 10.622 1.00 45.54 C ATOM 333 H PHE A 35 -2.966 -18.944 9.660 1.00 0.00 H ATOM 334 N GLY A 36 -5.985 -21.161 11.665 1.00 52.43 N ATOM 335 CA GLY A 36 -6.448 -22.535 11.627 1.00 47.57 C ATOM 336 C GLY A 36 -7.093 -22.962 12.933 1.00 44.87 C ATOM 337 O GLY A 36 -7.454 -22.126 13.762 1.00 49.93 O ATOM 338 H GLY A 36 -6.393 -20.509 12.365 1.00 0.00 H ATOM 339 N GLY A 37 -7.252 -24.268 13.111 1.00 42.73 N ATOM 340 CA GLY A 37 -7.855 -24.808 14.312 1.00 25.63 C ATOM 341 C GLY A 37 -8.141 -26.295 14.181 1.00 42.87 C ATOM 342 O GLY A 37 -7.573 -26.977 13.319 1.00 48.39 O ATOM 343 H GLY A 37 -6.935 -24.922 12.367 1.00 0.00 H ATOM 344 N LYS A 38 -9.024 -26.806 15.033 1.00 37.39 N ATOM 345 CA LYS A 38 -9.385 -28.212 14.982 1.00 43.12 C ATOM 346 C LYS A 38 -10.254 -28.472 13.747 1.00 47.55 C ATOM 347 O LYS A 38 -11.048 -27.610 13.341 1.00 52.50 O ATOM 348 CB LYS A 38 -10.129 -28.640 16.250 1.00 42.56 C ATOM 349 CG LYS A 38 -9.309 -28.532 17.524 1.00 50.21 C ATOM 350 CD LYS A 38 -10.069 -29.038 18.743 1.00 56.76 C ATOM 351 CE LYS A 38 -9.163 -29.082 19.969 1.00 67.73 C ATOM 352 NZ LYS A 38 -9.815 -29.681 21.167 1.00 75.83 N ATOM 353 HZ1 LYS A 38 -10.655 -29.122 21.419 1.00 0.00 H ATOM 354 HZ2 LYS A 38 -10.099 -30.658 20.953 1.00 0.00 H ATOM 355 HZ3 LYS A 38 -9.145 -29.680 21.962 1.00 0.00 H ATOM 356 H LYS A 38 -9.463 -26.190 15.747 1.00 0.00 H ATOM 357 N VAL A 39 -10.134 -29.663 13.175 1.00 39.61 N ATOM 358 CA VAL A 39 -10.984 -30.056 12.062 1.00 41.39 C ATOM 359 C VAL A 39 -12.202 -30.765 12.631 1.00 42.90 C ATOM 360 O VAL A 39 -12.073 -31.744 13.368 1.00 40.70 O ATOM 361 CB VAL A 39 -10.247 -30.974 11.066 1.00 44.12 C ATOM 362 CG1 VAL A 39 -11.181 -31.417 9.954 1.00 41.26 C ATOM 363 CG2 VAL A 39 -9.020 -30.276 10.497 1.00 37.88 C ATOM 364 H VAL A 39 -9.418 -30.329 13.529 1.00 0.00 H ATOM 365 N GLN A 40 -13.383 -30.285 12.265 1.00 36.75 N ATOM 366 CA GLN A 40 -14.628 -30.774 12.840 1.00 42.21 C ATOM 367 C GLN A 40 -15.159 -31.986 12.074 1.00 49.51 C ATOM 368 O GLN A 40 -14.649 -32.337 11.006 1.00 35.55 O ATOM 369 CB GLN A 40 -15.683 -29.670 12.858 1.00 37.71 C ATOM 370 CG GLN A 40 -15.315 -28.479 13.725 1.00 46.71 C ATOM 371 CD GLN A 40 -16.316 -27.346 13.630 1.00 55.12 C ATOM 372 OE1 GLN A 40 -17.191 -27.337 12.760 1.00 59.85 O ATOM 373 NE2 GLN A 40 -16.236 -26.413 14.573 1.00 59.73 N ATOM 374 HE22 GLN A 40 -15.482 -26.459 15.287 1.00 0.00 H ATOM 375 HE21 GLN A 40 -16.928 -25.637 14.596 1.00 0.00 H ATOM 376 H GLN A 40 -13.421 -29.536 11.545 1.00 0.00 H ATOM 377 N GLU A 41 -16.173 -32.634 12.641 1.00 50.94 N ATOM 378 CA GLU A 41 -16.846 -33.749 11.992 1.00 54.20 C ATOM 379 C GLU A 41 -17.870 -33.224 11.003 1.00 54.38 C ATOM 380 O GLU A 41 -18.732 -32.429 11.365 1.00 57.03 O ATOM 381 CB GLU A 41 -17.538 -34.627 13.034 1.00 53.08 C ATOM 382 CG GLU A 41 -16.606 -35.178 14.100 1.00 64.19 C ATOM 383 CD GLU A 41 -17.352 -35.861 15.228 1.00 75.07 C ATOM 384 OE1 GLU A 41 -18.598 -35.754 15.270 1.00 68.31 O ATOM 385 OE2 GLU A 41 -16.688 -36.504 16.070 1.00 83.38 O ATOM 386 H GLU A 41 -16.497 -32.333 13.582 1.00 0.00 H ATOM 387 N GLY A 42 -17.759 -33.656 9.750 1.00 58.11 N ATOM 388 CA GLY A 42 -18.695 -33.251 8.717 1.00 42.36 C ATOM 389 C GLY A 42 -18.096 -32.317 7.687 1.00 41.23 C ATOM 390 O GLY A 42 -18.748 -31.981 6.702 1.00 62.43 O ATOM 391 H GLY A 42 -16.981 -34.301 9.504 1.00 0.00 H ATOM 392 N GLU A 43 -16.858 -31.890 7.919 1.00 39.09 N ATOM 393 CA GLU A 43 -16.152 -31.026 6.976 1.00 42.77 C ATOM 394 C GLU A 43 -14.797 -31.626 6.598 1.00 42.35 C ATOM 395 O GLU A 43 -14.174 -32.328 7.398 1.00 42.72 O ATOM 396 CB GLU A 43 -15.954 -29.629 7.572 1.00 53.57 C ATOM 397 CG GLU A 43 -14.987 -29.588 8.750 1.00 59.80 C ATOM 398 CD GLU A 43 -14.804 -28.190 9.318 1.00 54.20 C ATOM 399 OE1 GLU A 43 -15.534 -27.266 8.897 1.00 41.22 O ATOM 400 OE2 GLU A 43 -13.926 -28.020 10.190 1.00 32.55 O ATOM 401 H GLU A 43 -16.379 -32.179 8.796 1.00 0.00 H ATOM 402 N THR A 44 -14.330 -31.334 5.387 1.00 44.88 N ATOM 403 CA THR A 44 -12.999 -31.762 4.974 1.00 35.70 C ATOM 404 C THR A 44 -11.942 -30.896 5.640 1.00 39.99 C ATOM 405 O THR A 44 -12.256 -29.852 6.212 1.00 41.45 O ATOM 406 CB THR A 44 -12.815 -31.692 3.445 1.00 46.56 C ATOM 407 OG1 THR A 44 -12.874 -30.331 3.010 1.00 36.00 O ATOM 408 CG2 THR A 44 -13.896 -32.485 2.737 1.00 38.76 C ATOM 409 HG1 THR A 44 -13.754 -29.946 3.252 1.00 0.00 H ATOM 410 H THR A 44 -14.923 -30.793 4.726 1.00 0.00 H ATOM 411 N ILE A 45 -10.689 -31.335 5.563 1.00 45.95 N ATOM 412 CA ILE A 45 -9.588 -30.606 6.176 1.00 38.14 C ATOM 413 C ILE A 45 -9.469 -29.204 5.585 1.00 43.19 C ATOM 414 O ILE A 45 -9.278 -28.232 6.317 1.00 45.55 O ATOM 415 CB ILE A 45 -8.253 -31.360 6.008 1.00 30.38 C ATOM 416 CG1 ILE A 45 -8.334 -32.738 6.665 1.00 30.92 C ATOM 417 CG2 ILE A 45 -7.095 -30.551 6.594 1.00 30.02 C ATOM 418 CD1 ILE A 45 -7.066 -33.569 6.517 1.00 30.55 C ATOM 419 H ILE A 45 -10.491 -32.220 5.053 1.00 0.00 H ATOM 420 N GLU A 46 -9.603 -29.103 4.265 1.00 39.16 N ATOM 421 CA GLU A 46 -9.503 -27.815 3.589 1.00 36.05 C ATOM 422 C GLU A 46 -10.649 -26.880 3.975 1.00 42.39 C ATOM 423 O GLU A 46 -10.444 -25.678 4.150 1.00 47.57 O ATOM 424 CB GLU A 46 -9.452 -27.999 2.072 1.00 36.60 C ATOM 425 CG GLU A 46 -9.337 -26.695 1.298 1.00 44.19 C ATOM 426 CD GLU A 46 -9.133 -26.909 -0.185 1.00 61.90 C ATOM 427 OE1 GLU A 46 -8.859 -28.060 -0.591 1.00 65.73 O ATOM 428 OE2 GLU A 46 -9.244 -25.925 -0.948 1.00 71.77 O ATOM 429 H GLU A 46 -9.783 -29.960 3.704 1.00 0.00 H ATOM 430 N ASP A 47 -11.850 -27.438 4.113 1.00 50.41 N ATOM 431 CA ASP A 47 -13.016 -26.661 4.520 1.00 50.75 C ATOM 432 C ASP A 47 -12.833 -26.085 5.921 1.00 53.81 C ATOM 433 O ASP A 47 -13.231 -24.948 6.195 1.00 54.82 O ATOM 434 CB ASP A 47 -14.283 -27.517 4.464 1.00 47.98 C ATOM 435 CG ASP A 47 -14.668 -27.892 3.051 1.00 58.49 C ATOM 436 OD1 ASP A 47 -14.197 -27.219 2.108 1.00 65.39 O ATOM 437 OD2 ASP A 47 -15.443 -28.857 2.885 1.00 55.29 O ATOM 438 H ASP A 47 -11.960 -28.455 3.926 1.00 0.00 H ATOM 439 N GLY A 48 -12.220 -26.873 6.800 1.00 44.91 N ATOM 440 CA GLY A 48 -11.936 -26.428 8.150 1.00 45.48 C ATOM 441 C GLY A 48 -10.923 -25.305 8.164 1.00 45.25 C ATOM 442 O GLY A 48 -11.004 -24.393 8.983 1.00 55.54 O ATOM 443 H GLY A 48 -11.938 -27.832 6.512 1.00 0.00 H ATOM 444 N ALA A 49 -9.958 -25.378 7.252 1.00 45.51 N ATOM 445 CA ALA A 49 -8.944 -24.342 7.123 1.00 43.17 C ATOM 446 C ALA A 49 -9.576 -23.039 6.651 1.00 46.37 C ATOM 447 O ALA A 49 -9.228 -21.962 7.124 1.00 42.27 O ATOM 448 CB ALA A 49 -7.855 -24.786 6.160 1.00 36.99 C ATOM 449 H ALA A 49 -9.927 -26.198 6.613 1.00 0.00 H ATOM 450 N ARG A 50 -10.517 -23.149 5.719 1.00 42.70 N ATOM 451 CA ARG A 50 -11.253 -21.990 5.231 1.00 34.98 C ATOM 452 C ARG A 50 -12.118 -21.409 6.335 1.00 46.13 C ATOM 453 O ARG A 50 -12.141 -20.199 6.544 1.00 48.50 O ATOM 454 CB ARG A 50 -12.130 -22.372 4.042 1.00 42.13 C ATOM 455 CG ARG A 50 -11.409 -22.455 2.709 1.00 37.31 C ATOM 456 CD ARG A 50 -12.415 -22.617 1.574 1.00 54.54 C ATOM 457 NE ARG A 50 -11.859 -22.260 0.275 1.00 61.48 N ATOM 458 CZ ARG A 50 -11.309 -23.131 -0.561 1.00 75.46 C ATOM 459 NH1 ARG A 50 -11.244 -24.413 -0.234 1.00 81.29 N ATOM 460 NH2 ARG A 50 -10.825 -22.719 -1.724 1.00 82.00 N ATOM 461 HE ARG A 50 -11.896 -21.262 -0.014 1.00 0.00 H ATOM 462 HH12 ARG A 50 -10.813 -25.096 -0.889 1.00 0.00 H ATOM 463 HH11 ARG A 50 -11.624 -24.737 0.678 1.00 0.00 H ATOM 464 HH22 ARG A 50 -10.394 -23.402 -2.379 1.00 0.00 H ATOM 465 HH21 ARG A 50 -10.876 -21.713 -1.981 1.00 0.00 H ATOM 466 H ARG A 50 -10.734 -24.088 5.327 1.00 0.00 H ATOM 467 N ARG A 51 -12.826 -22.287 7.040 1.00 48.18 N ATOM 468 CA ARG A 51 -13.715 -21.871 8.116 1.00 47.51 C ATOM 469 C ARG A 51 -12.982 -21.076 9.193 1.00 47.22 C ATOM 470 O ARG A 51 -13.416 -19.987 9.570 1.00 44.03 O ATOM 471 CB ARG A 51 -14.397 -23.088 8.746 1.00 34.81 C ATOM 472 CG ARG A 51 -15.278 -22.756 9.943 1.00 32.16 C ATOM 473 CD ARG A 51 -15.868 -24.011 10.570 1.00 36.78 C ATOM 474 NE ARG A 51 -14.824 -24.963 10.942 1.00 48.46 N ATOM 475 CZ ARG A 51 -14.146 -24.925 12.084 1.00 49.03 C ATOM 476 NH1 ARG A 51 -14.406 -23.984 12.983 1.00 56.69 N ATOM 477 NH2 ARG A 51 -13.212 -25.833 12.332 1.00 55.62 N ATOM 478 HE ARG A 51 -14.596 -25.721 10.268 1.00 0.00 H ATOM 479 HH12 ARG A 51 -13.874 -23.957 13.876 1.00 0.00 H ATOM 480 HH11 ARG A 51 -15.142 -23.274 12.794 1.00 0.00 H ATOM 481 HH22 ARG A 51 -12.682 -25.803 13.226 1.00 0.00 H ATOM 482 HH21 ARG A 51 -13.010 -26.575 11.632 1.00 0.00 H ATOM 483 H ARG A 51 -12.742 -23.299 6.817 1.00 0.00 H ATOM 484 N GLU A 52 -11.859 -21.609 9.665 1.00 38.67 N ATOM 485 CA GLU A 52 -11.099 -20.948 10.721 1.00 42.79 C ATOM 486 C GLU A 52 -10.433 -19.661 10.250 1.00 41.82 C ATOM 487 O GLU A 52 -10.293 -18.717 11.024 1.00 54.34 O ATOM 488 CB GLU A 52 -10.057 -21.891 11.321 1.00 34.61 C ATOM 489 CG GLU A 52 -10.639 -23.035 12.144 1.00 45.03 C ATOM 490 CD GLU A 52 -11.169 -22.599 13.502 1.00 50.53 C ATOM 491 OE1 GLU A 52 -11.159 -21.387 13.805 1.00 39.41 O ATOM 492 OE2 GLU A 52 -11.598 -23.481 14.274 1.00 56.01 O ATOM 493 H GLU A 52 -11.517 -22.511 9.276 1.00 0.00 H ATOM 494 N LEU A 53 -10.024 -19.619 8.987 1.00 37.18 N ATOM 495 CA LEU A 53 -9.408 -18.414 8.437 1.00 40.90 C ATOM 496 C LEU A 53 -10.417 -17.268 8.419 1.00 51.03 C ATOM 497 O LEU A 53 -10.067 -16.113 8.649 1.00 45.52 O ATOM 498 CB LEU A 53 -8.866 -18.668 7.028 1.00 29.63 C ATOM 499 CG LEU A 53 -8.208 -17.475 6.326 1.00 38.64 C ATOM 500 CD1 LEU A 53 -6.951 -17.029 7.049 1.00 36.68 C ATOM 501 CD2 LEU A 53 -7.907 -17.792 4.874 1.00 27.58 C ATOM 502 H LEU A 53 -10.144 -20.456 8.381 1.00 0.00 H ATOM 503 N GLN A 54 -11.678 -17.601 8.172 1.00 50.06 N ATOM 504 CA GLN A 54 -12.737 -16.603 8.139 1.00 46.77 C ATOM 505 C GLN A 54 -13.127 -16.190 9.555 1.00 52.32 C ATOM 506 O GLN A 54 -13.366 -15.018 9.813 1.00 48.39 O ATOM 507 CB GLN A 54 -13.946 -17.146 7.372 1.00 52.06 C ATOM 508 CG GLN A 54 -14.910 -16.090 6.863 1.00 57.33 C ATOM 509 CD GLN A 54 -15.857 -15.587 7.938 1.00 70.86 C ATOM 510 OE1 GLN A 54 -16.148 -16.292 8.912 1.00 51.71 O ATOM 511 NE2 GLN A 54 -16.351 -14.361 7.765 1.00 81.01 N ATOM 512 HE22 GLN A 54 -16.078 -13.804 6.930 1.00 0.00 H ATOM 513 HE21 GLN A 54 -17.009 -13.962 8.465 1.00 0.00 H ATOM 514 H GLN A 54 -11.915 -18.599 7.998 1.00 0.00 H ATOM 515 N GLU A 55 -13.183 -17.156 10.470 1.00 58.84 N ATOM 516 CA GLU A 55 -13.550 -16.886 11.859 1.00 50.96 C ATOM 517 C GLU A 55 -12.486 -16.082 12.605 1.00 45.90 C ATOM 518 O GLU A 55 -12.785 -15.426 13.602 1.00 48.01 O ATOM 519 CB GLU A 55 -13.818 -18.191 12.612 1.00 67.88 C ATOM 520 CG GLU A 55 -15.057 -18.939 12.159 1.00 91.58 C ATOM 521 CD GLU A 55 -15.243 -20.259 12.890 1.00 91.78 C ATOM 522 OE1 GLU A 55 -14.374 -20.611 13.719 1.00 90.48 O ATOM 523 OE2 GLU A 55 -16.261 -20.941 12.635 1.00 77.58 O ATOM 524 H GLU A 55 -12.959 -18.132 10.188 1.00 0.00 H ATOM 525 N GLU A 56 -11.249 -16.128 12.117 1.00 50.15 N ATOM 526 CA GLU A 56 -10.122 -15.524 12.826 1.00 51.62 C ATOM 527 C GLU A 56 -9.596 -14.254 12.157 1.00 41.57 C ATOM 528 O GLU A 56 -8.975 -13.415 12.805 1.00 35.32 O ATOM 529 CB GLU A 56 -8.988 -16.541 12.988 1.00 42.77 C ATOM 530 CG GLU A 56 -9.316 -17.718 13.895 1.00 50.95 C ATOM 531 CD GLU A 56 -8.236 -18.788 13.892 1.00 41.58 C ATOM 532 OE1 GLU A 56 -7.396 -18.802 12.969 1.00 40.89 O ATOM 533 OE2 GLU A 56 -8.218 -19.612 14.827 1.00 59.07 O ATOM 534 H GLU A 56 -11.080 -16.605 11.209 1.00 0.00 H ATOM 535 N SER A 57 -9.851 -14.109 10.863 1.00 40.21 N ATOM 536 CA SER A 57 -9.362 -12.952 10.127 1.00 40.33 C ATOM 537 C SER A 57 -10.455 -12.279 9.303 1.00 50.13 C ATOM 538 O SER A 57 -10.326 -11.112 8.938 1.00 57.59 O ATOM 539 CB SER A 57 -8.202 -13.348 9.218 1.00 37.70 C ATOM 540 OG SER A 57 -8.627 -14.224 8.192 1.00 43.28 O ATOM 541 HG SER A 57 -9.005 -15.045 8.596 1.00 0.00 H ATOM 542 H SER A 57 -10.409 -14.833 10.367 1.00 0.00 H ATOM 543 N GLY A 58 -11.519 -13.017 8.998 1.00 45.85 N ATOM 544 CA GLY A 58 -12.594 -12.493 8.174 1.00 42.47 C ATOM 545 C GLY A 58 -12.299 -12.670 6.699 1.00 40.74 C ATOM 546 O GLY A 58 -13.097 -12.298 5.844 1.00 48.76 O ATOM 547 H GLY A 58 -11.582 -13.991 9.358 1.00 0.00 H ATOM 548 N LEU A 59 -11.138 -13.239 6.405 1.00 41.41 N ATOM 549 CA LEU A 59 -10.700 -13.454 5.035 1.00 51.74 C ATOM 550 C LEU A 59 -11.284 -14.732 4.436 1.00 59.66 C ATOM 551 O LEU A 59 -11.420 -15.752 5.117 1.00 60.82 O ATOM 552 CB LEU A 59 -9.168 -13.518 4.975 1.00 43.69 C ATOM 553 CG LEU A 59 -8.399 -12.241 5.313 1.00 43.99 C ATOM 554 CD1 LEU A 59 -6.914 -12.516 5.321 1.00 46.29 C ATOM 555 CD2 LEU A 59 -8.731 -11.143 4.327 1.00 56.33 C ATOM 556 H LEU A 59 -10.518 -13.543 7.183 1.00 0.00 H ATOM 557 N THR A 60 -11.596 -14.671 3.148 1.00 46.89 N ATOM 558 CA THR A 60 -11.955 -15.859 2.386 1.00 43.36 C ATOM 559 C THR A 60 -10.928 -16.036 1.289 1.00 44.77 C ATOM 560 O THR A 60 -10.303 -15.068 0.868 1.00 42.45 O ATOM 561 CB THR A 60 -13.388 -15.773 1.784 1.00 51.13 C ATOM 562 OG1 THR A 60 -13.461 -14.645 0.901 1.00 65.63 O ATOM 563 CG2 THR A 60 -14.422 -15.575 2.879 1.00 51.41 C ATOM 564 HG1 THR A 60 -12.800 -14.754 0.172 1.00 0.00 H ATOM 565 H THR A 60 -11.584 -13.748 2.669 1.00 0.00 H ATOM 566 N VAL A 61 -10.781 -17.258 0.791 1.00 48.11 N ATOM 567 CA VAL A 61 -9.733 -17.521 -0.182 1.00 42.01 C ATOM 568 C VAL A 61 -10.302 -18.324 -1.346 1.00 56.34 C ATOM 569 O VAL A 61 -11.022 -19.307 -1.152 1.00 62.48 O ATOM 570 CB VAL A 61 -8.528 -18.250 0.477 1.00 42.15 C ATOM 571 CG1 VAL A 61 -8.998 -19.455 1.291 1.00 48.30 C ATOM 572 CG2 VAL A 61 -7.506 -18.657 -0.560 1.00 42.52 C ATOM 573 H VAL A 61 -11.414 -18.025 1.096 1.00 0.00 H ATOM 574 N ASP A 62 -9.865 -17.983 -2.549 1.00 67.84 N ATOM 575 CA ASP A 62 -10.325 -18.662 -3.749 1.00 73.57 C ATOM 576 C ASP A 62 -9.716 -20.052 -3.852 1.00 76.40 C ATOM 577 O ASP A 62 -10.432 -21.028 -4.063 1.00 83.22 O ATOM 578 CB ASP A 62 -9.931 -17.850 -4.992 1.00 82.98 C ATOM 579 CG ASP A 62 -10.368 -18.506 -6.286 1.00 94.25 C ATOM 580 OD1 ASP A 62 -11.541 -18.326 -6.676 1.00 91.33 O ATOM 581 OD2 ASP A 62 -9.540 -19.206 -6.909 1.00100.11 O ATOM 582 H ASP A 62 -9.175 -17.210 -2.637 1.00 0.00 H ATOM 583 N ALA A 63 -8.403 -20.154 -3.658 1.00 68.30 N ATOM 584 CA ALA A 63 -7.721 -21.438 -3.748 1.00 55.23 C ATOM 585 C ALA A 63 -6.680 -21.612 -2.644 1.00 56.94 C ATOM 586 O ALA A 63 -5.833 -20.742 -2.438 1.00 61.99 O ATOM 587 CB ALA A 63 -7.090 -21.602 -5.120 1.00 39.31 C ATOM 588 H ALA A 63 -7.853 -19.299 -3.438 1.00 0.00 H ATOM 589 N LEU A 64 -6.698 -22.765 -1.984 1.00 54.06 N ATOM 590 CA LEU A 64 -5.701 -23.101 -0.967 1.00 48.98 C ATOM 591 C LEU A 64 -4.758 -24.178 -1.498 1.00 43.91 C ATOM 592 O LEU A 64 -5.156 -25.038 -2.290 1.00 61.89 O ATOM 593 CB LEU A 64 -6.401 -23.619 0.278 1.00 48.04 C ATOM 594 CG LEU A 64 -6.903 -22.569 1.267 1.00 47.46 C ATOM 595 CD1 LEU A 64 -7.393 -23.222 2.552 1.00 37.01 C ATOM 596 CD2 LEU A 64 -5.846 -21.528 1.575 1.00 43.11 C ATOM 597 H LEU A 64 -7.448 -23.453 -2.198 1.00 0.00 H ATOM 598 N HIS A 65 -3.485 -24.055 -1.158 1.00 42.22 N ATOM 599 CA HIS A 65 -2.472 -25.001 -1.606 1.00 38.74 C ATOM 600 C HIS A 65 -1.815 -25.706 -0.428 1.00 43.08 C ATOM 601 O HIS A 65 -1.352 -25.061 0.512 1.00 40.14 O ATOM 602 CB HIS A 65 -1.403 -24.289 -2.435 1.00 33.05 C ATOM 603 CG HIS A 65 -1.957 -23.513 -3.587 1.00 48.19 C ATOM 604 ND1 HIS A 65 -2.316 -24.094 -4.781 1.00 54.00 N ATOM 605 CD2 HIS A 65 -2.223 -22.187 -3.723 1.00 42.93 C ATOM 606 CE1 HIS A 65 -2.773 -23.169 -5.607 1.00 53.57 C ATOM 607 NE2 HIS A 65 -2.725 -22.003 -4.983 1.00 44.12 N ATOM 608 H HIS A 65 -3.199 -23.259 -0.553 1.00 0.00 H ATOM 609 N LYS A 66 -1.768 -27.034 -0.491 1.00 48.33 N ATOM 610 CA LYS A 66 -1.072 -27.824 0.516 1.00 48.44 C ATOM 611 C LYS A 66 0.430 -27.623 0.351 1.00 48.89 C ATOM 612 O LYS A 66 0.963 -27.776 -0.750 1.00 53.82 O ATOM 613 CB LYS A 66 -1.436 -29.305 0.371 1.00 51.69 C ATOM 614 CG LYS A 66 -2.922 -29.586 0.555 1.00 30.25 C ATOM 615 CD LYS A 66 -3.259 -31.036 0.272 1.00 50.62 C ATOM 616 CE LYS A 66 -2.962 -31.407 -1.171 1.00 54.58 C ATOM 617 NZ LYS A 66 -3.280 -32.844 -1.435 1.00 70.42 N ATOM 618 HZ1 LYS A 66 -2.704 -33.445 -0.812 1.00 0.00 H ATOM 619 HZ2 LYS A 66 -4.289 -33.014 -1.248 1.00 0.00 H ATOM 620 HZ3 LYS A 66 -3.067 -33.068 -2.428 1.00 0.00 H ATOM 621 H LYS A 66 -2.240 -27.521 -1.279 1.00 0.00 H ATOM 622 N VAL A 67 1.109 -27.275 1.440 1.00 41.49 N ATOM 623 CA VAL A 67 2.543 -27.004 1.374 1.00 47.47 C ATOM 624 C VAL A 67 3.351 -27.800 2.392 1.00 54.07 C ATOM 625 O VAL A 67 4.583 -27.806 2.342 1.00 64.07 O ATOM 626 CB VAL A 67 2.852 -25.507 1.563 1.00 45.96 C ATOM 627 CG1 VAL A 67 2.299 -24.706 0.399 1.00 57.35 C ATOM 628 CG2 VAL A 67 2.296 -25.010 2.887 1.00 26.89 C ATOM 629 H VAL A 67 0.613 -27.195 2.350 1.00 0.00 H ATOM 630 N GLY A 68 2.667 -28.462 3.320 1.00 40.10 N ATOM 631 CA GLY A 68 3.354 -29.263 4.314 1.00 32.67 C ATOM 632 C GLY A 68 2.452 -29.893 5.355 1.00 38.93 C ATOM 633 O GLY A 68 1.275 -29.559 5.468 1.00 34.30 O ATOM 634 H GLY A 68 1.629 -28.405 3.333 1.00 0.00 H ATOM 635 N GLN A 69 3.026 -30.810 6.128 1.00 46.42 N ATOM 636 CA GLN A 69 2.332 -31.455 7.233 1.00 36.95 C ATOM 637 C GLN A 69 3.297 -31.610 8.408 1.00 37.18 C ATOM 638 O GLN A 69 4.386 -32.155 8.261 1.00 44.92 O ATOM 639 CB GLN A 69 1.793 -32.821 6.810 1.00 30.23 C ATOM 640 CG GLN A 69 1.129 -33.601 7.936 1.00 34.04 C ATOM 641 CD GLN A 69 0.976 -35.082 7.622 1.00 50.64 C ATOM 642 OE1 GLN A 69 1.692 -35.632 6.782 1.00 60.29 O ATOM 643 NE2 GLN A 69 0.036 -35.733 8.298 1.00 54.37 N ATOM 644 HE22 GLN A 69 -0.545 -35.229 8.998 1.00 0.00 H ATOM 645 HE21 GLN A 69 -0.119 -36.747 8.128 1.00 0.00 H ATOM 646 H GLN A 69 4.012 -31.078 5.935 1.00 0.00 H ATOM 647 N ILE A 70 2.903 -31.099 9.567 1.00 34.45 N ATOM 648 CA ILE A 70 3.744 -31.167 10.752 1.00 34.13 C ATOM 649 C ILE A 70 3.058 -31.911 11.897 1.00 36.54 C ATOM 650 O ILE A 70 1.939 -31.583 12.285 1.00 42.46 O ATOM 651 CB ILE A 70 4.137 -29.760 11.242 1.00 32.12 C ATOM 652 CG1 ILE A 70 4.631 -28.907 10.074 1.00 33.19 C ATOM 653 CG2 ILE A 70 5.199 -29.851 12.315 1.00 28.44 C ATOM 654 CD1 ILE A 70 4.985 -27.492 10.472 1.00 30.06 C ATOM 655 H ILE A 70 1.972 -30.640 9.630 1.00 0.00 H ATOM 656 N VAL A 71 3.744 -32.903 12.449 1.00 37.74 N ATOM 657 CA VAL A 71 3.225 -33.649 13.589 1.00 44.22 C ATOM 658 C VAL A 71 3.850 -33.133 14.880 1.00 40.53 C ATOM 659 O VAL A 71 5.070 -33.031 14.995 1.00 42.88 O ATOM 660 CB VAL A 71 3.492 -35.167 13.458 1.00 47.41 C ATOM 661 CG1 VAL A 71 3.095 -35.885 14.734 1.00 26.11 C ATOM 662 CG2 VAL A 71 2.732 -35.741 12.272 1.00 26.19 C ATOM 663 H VAL A 71 4.675 -33.155 12.059 1.00 0.00 H ATOM 664 N PHE A 72 3.003 -32.800 15.845 1.00 35.08 N ATOM 665 CA PHE A 72 3.463 -32.279 17.122 1.00 28.65 C ATOM 666 C PHE A 72 3.150 -33.241 18.259 1.00 31.82 C ATOM 667 O PHE A 72 2.004 -33.661 18.432 1.00 41.55 O ATOM 668 CB PHE A 72 2.823 -30.917 17.410 1.00 31.44 C ATOM 669 CG PHE A 72 3.314 -29.813 16.523 1.00 47.76 C ATOM 670 CD1 PHE A 72 4.527 -29.194 16.777 1.00 48.51 C ATOM 671 CD2 PHE A 72 2.562 -29.389 15.440 1.00 46.79 C ATOM 672 CE1 PHE A 72 4.983 -28.174 15.965 1.00 33.68 C ATOM 673 CE2 PHE A 72 3.008 -28.369 14.623 1.00 40.13 C ATOM 674 CZ PHE A 72 4.220 -27.759 14.887 1.00 35.93 C ATOM 675 H PHE A 72 1.982 -32.915 15.684 1.00 0.00 H ATOM 676 N GLU A 73 4.176 -33.586 19.029 1.00 32.12 N ATOM 677 CA GLU A 73 3.986 -34.353 20.249 1.00 38.56 C ATOM 678 C GLU A 73 4.237 -33.498 21.482 1.00 37.12 C ATOM 679 O GLU A 73 5.293 -32.871 21.608 1.00 40.53 O ATOM 680 CB GLU A 73 4.917 -35.565 20.291 1.00 42.83 C ATOM 681 CG GLU A 73 4.813 -36.350 21.592 1.00 48.60 C ATOM 682 CD GLU A 73 5.862 -37.436 21.720 1.00 58.96 C ATOM 683 OE1 GLU A 73 6.342 -37.934 20.680 1.00 54.11 O ATOM 684 OE2 GLU A 73 6.209 -37.781 22.869 1.00 63.35 O ATOM 685 H GLU A 73 5.137 -33.301 18.753 1.00 0.00 H ATOM 686 N PHE A 74 3.260 -33.458 22.382 1.00 31.18 N ATOM 687 CA PHE A 74 3.443 -32.794 23.666 1.00 34.20 C ATOM 688 C PHE A 74 3.511 -33.854 24.757 1.00 43.54 C ATOM 689 O PHE A 74 2.614 -34.682 24.878 1.00 46.96 O ATOM 690 CB PHE A 74 2.320 -31.790 23.934 1.00 27.86 C ATOM 691 CG PHE A 74 2.414 -30.542 23.099 1.00 41.83 C ATOM 692 CD1 PHE A 74 3.026 -29.404 23.598 1.00 29.84 C ATOM 693 CD2 PHE A 74 1.899 -30.508 21.813 1.00 36.65 C ATOM 694 CE1 PHE A 74 3.116 -28.259 22.835 1.00 34.42 C ATOM 695 CE2 PHE A 74 1.998 -29.367 21.045 1.00 29.01 C ATOM 696 CZ PHE A 74 2.603 -28.240 21.558 1.00 33.72 C ATOM 697 H PHE A 74 2.348 -33.909 22.166 1.00 0.00 H ATOM 698 N VAL A 75 4.577 -33.820 25.548 1.00 42.89 N ATOM 699 CA VAL A 75 4.802 -34.817 26.586 1.00 43.78 C ATOM 700 C VAL A 75 3.662 -34.863 27.595 1.00 49.94 C ATOM 701 O VAL A 75 3.348 -33.864 28.240 1.00 63.51 O ATOM 702 CB VAL A 75 6.132 -34.562 27.332 1.00 54.34 C ATOM 703 CG1 VAL A 75 6.213 -35.408 28.587 1.00 51.52 C ATOM 704 CG2 VAL A 75 7.320 -34.839 26.422 1.00 49.53 C ATOM 705 H VAL A 75 5.273 -33.058 25.423 1.00 0.00 H ATOM 706 N GLY A 76 3.034 -36.029 27.710 1.00 57.37 N ATOM 707 CA GLY A 76 1.941 -36.221 28.646 1.00 71.07 C ATOM 708 C GLY A 76 0.579 -36.266 27.984 1.00 65.14 C ATOM 709 O GLY A 76 -0.388 -36.750 28.567 1.00 66.26 O ATOM 710 H GLY A 76 3.334 -36.826 27.113 1.00 0.00 H ATOM 711 N GLU A 77 0.502 -35.756 26.760 1.00 56.38 N ATOM 712 CA GLU A 77 -0.756 -35.718 26.023 1.00 54.42 C ATOM 713 C GLU A 77 -0.832 -36.862 25.023 1.00 47.89 C ATOM 714 O GLU A 77 0.023 -36.979 24.148 1.00 60.24 O ATOM 715 CB GLU A 77 -0.919 -34.379 25.300 1.00 52.71 C ATOM 716 CG GLU A 77 -0.995 -33.178 26.229 1.00 44.20 C ATOM 717 CD GLU A 77 -1.273 -31.888 25.488 1.00 33.91 C ATOM 718 OE1 GLU A 77 -1.383 -31.927 24.245 1.00 32.92 O ATOM 719 OE2 GLU A 77 -1.385 -30.837 26.149 1.00 34.95 O ATOM 720 H GLU A 77 1.361 -35.374 26.316 1.00 0.00 H ATOM 721 N PRO A 78 -1.867 -37.708 25.149 1.00 43.90 N ATOM 722 CA PRO A 78 -2.057 -38.904 24.318 1.00 32.26 C ATOM 723 C PRO A 78 -2.196 -38.618 22.821 1.00 39.95 C ATOM 724 O PRO A 78 -1.519 -39.258 22.023 1.00 47.12 O ATOM 725 CB PRO A 78 -3.352 -39.514 24.872 1.00 36.54 C ATOM 726 CG PRO A 78 -4.030 -38.411 25.589 1.00 52.76 C ATOM 727 CD PRO A 78 -2.939 -37.559 26.147 1.00 50.52 C ATOM 728 N GLU A 79 -3.055 -37.682 22.445 1.00 48.33 N ATOM 729 CA GLU A 79 -3.290 -37.390 21.033 1.00 44.49 C ATOM 730 C GLU A 79 -2.158 -36.580 20.403 1.00 32.27 C ATOM 731 O GLU A 79 -1.826 -35.489 20.876 1.00 40.73 O ATOM 732 CB GLU A 79 -4.614 -36.643 20.857 1.00 57.30 C ATOM 733 CG GLU A 79 -5.849 -37.444 21.220 1.00 74.55 C ATOM 734 CD GLU A 79 -7.133 -36.659 21.008 1.00 88.58 C ATOM 735 OE1 GLU A 79 -7.060 -35.517 20.505 1.00 86.88 O ATOM 736 OE2 GLU A 79 -8.218 -37.185 21.337 1.00 94.04 O ATOM 737 H GLU A 79 -3.572 -37.144 23.170 1.00 0.00 H ATOM 738 N LEU A 80 -1.573 -37.108 19.331 1.00 40.06 N ATOM 739 CA LEU A 80 -0.617 -36.340 18.535 1.00 35.64 C ATOM 740 C LEU A 80 -1.378 -35.303 17.725 1.00 30.01 C ATOM 741 O LEU A 80 -2.549 -35.504 17.399 1.00 40.28 O ATOM 742 CB LEU A 80 0.168 -37.249 17.587 1.00 38.65 C ATOM 743 CG LEU A 80 1.128 -38.286 18.175 1.00 45.43 C ATOM 744 CD1 LEU A 80 1.823 -39.048 17.054 1.00 28.25 C ATOM 745 CD2 LEU A 80 2.148 -37.624 19.092 1.00 32.64 C ATOM 746 H LEU A 80 -1.800 -38.085 19.054 1.00 0.00 H ATOM 747 N MET A 81 -0.713 -34.201 17.385 1.00 46.05 N ATOM 748 CA MET A 81 -1.352 -33.144 16.599 1.00 28.50 C ATOM 749 C MET A 81 -0.904 -33.193 15.144 1.00 25.39 C ATOM 750 O MET A 81 0.233 -32.847 14.819 1.00 36.06 O ATOM 751 CB MET A 81 -1.070 -31.770 17.207 1.00 42.91 C ATOM 752 CG MET A 81 -1.573 -31.621 18.641 1.00 42.63 C ATOM 753 SD MET A 81 -1.442 -29.935 19.265 1.00 57.49 S ATOM 754 CE MET A 81 -2.027 -30.120 20.947 1.00 36.48 C ATOM 755 H MET A 81 0.277 -34.089 17.683 1.00 0.00 H ATOM 756 N ASP A 82 -1.806 -33.645 14.276 1.00 34.76 N ATOM 757 CA ASP A 82 -1.511 -33.752 12.855 1.00 32.29 C ATOM 758 C ASP A 82 -1.966 -32.478 12.143 1.00 37.26 C ATOM 759 O ASP A 82 -3.122 -32.355 11.746 1.00 38.44 O ATOM 760 CB ASP A 82 -2.189 -34.986 12.261 1.00 38.20 C ATOM 761 CG ASP A 82 -1.858 -35.186 10.796 1.00 51.48 C ATOM 762 OD1 ASP A 82 -0.781 -34.714 10.364 1.00 47.04 O ATOM 763 OD2 ASP A 82 -2.661 -35.829 10.082 1.00 50.92 O ATOM 764 H ASP A 82 -2.745 -33.929 14.622 1.00 0.00 H ATOM 765 N VAL A 83 -1.041 -31.534 11.990 1.00 28.39 N ATOM 766 CA VAL A 83 -1.350 -30.232 11.417 1.00 36.14 C ATOM 767 C VAL A 83 -1.097 -30.194 9.915 1.00 41.14 C ATOM 768 O VAL A 83 0.023 -30.407 9.460 1.00 42.44 O ATOM 769 CB VAL A 83 -0.525 -29.121 12.088 1.00 38.30 C ATOM 770 CG1 VAL A 83 -0.888 -27.768 11.502 1.00 34.35 C ATOM 771 CG2 VAL A 83 -0.751 -29.134 13.590 1.00 23.60 C ATOM 772 H VAL A 83 -0.065 -31.733 12.290 1.00 0.00 H ATOM 773 N HIS A 84 -2.150 -29.923 9.150 1.00 43.70 N ATOM 774 CA HIS A 84 -2.032 -29.761 7.704 1.00 38.27 C ATOM 775 C HIS A 84 -1.821 -28.291 7.360 1.00 34.72 C ATOM 776 O HIS A 84 -2.689 -27.458 7.615 1.00 33.31 O ATOM 777 CB HIS A 84 -3.278 -30.301 7.004 1.00 47.24 C ATOM 778 CG HIS A 84 -3.379 -31.792 7.023 1.00 43.36 C ATOM 779 ND1 HIS A 84 -3.424 -32.550 5.876 1.00 37.81 N ATOM 780 CD2 HIS A 84 -3.427 -32.671 8.056 1.00 35.72 C ATOM 781 CE1 HIS A 84 -3.502 -33.830 6.194 1.00 36.44 C ATOM 782 NE2 HIS A 84 -3.505 -33.927 7.514 1.00 38.91 N ATOM 783 H HIS A 84 -3.085 -29.824 9.595 1.00 0.00 H ATOM 784 N VAL A 85 -0.655 -27.980 6.799 1.00 33.76 N ATOM 785 CA VAL A 85 -0.277 -26.600 6.521 1.00 30.57 C ATOM 786 C VAL A 85 -0.679 -26.190 5.111 1.00 30.73 C ATOM 787 O VAL A 85 -0.430 -26.916 4.151 1.00 41.58 O ATOM 788 CB VAL A 85 1.232 -26.378 6.700 1.00 30.50 C ATOM 789 CG1 VAL A 85 1.560 -24.902 6.564 1.00 27.10 C ATOM 790 CG2 VAL A 85 1.689 -26.908 8.053 1.00 27.20 C ATOM 791 H VAL A 85 0.006 -28.744 6.552 1.00 0.00 H ATOM 792 N PHE A 86 -1.303 -25.022 4.997 1.00 33.52 N ATOM 793 CA PHE A 86 -1.755 -24.507 3.710 1.00 38.41 C ATOM 794 C PHE A 86 -1.138 -23.147 3.424 1.00 42.01 C ATOM 795 O PHE A 86 -0.682 -22.458 4.340 1.00 37.20 O ATOM 796 CB PHE A 86 -3.281 -24.400 3.679 1.00 25.82 C ATOM 797 CG PHE A 86 -3.987 -25.722 3.786 1.00 32.97 C ATOM 798 CD1 PHE A 86 -4.314 -26.249 5.023 1.00 26.08 C ATOM 799 CD2 PHE A 86 -4.324 -26.437 2.648 1.00 30.15 C ATOM 800 CE1 PHE A 86 -4.964 -27.467 5.120 1.00 52.45 C ATOM 801 CE2 PHE A 86 -4.975 -27.651 2.743 1.00 30.22 C ATOM 802 CZ PHE A 86 -5.295 -28.165 3.977 1.00 37.34 C ATOM 803 H PHE A 86 -1.474 -24.457 5.853 1.00 0.00 H ATOM 804 N CYS A 87 -1.135 -22.762 2.152 1.00 38.63 N ATOM 805 CA CYS A 87 -0.649 -21.448 1.747 1.00 44.15 C ATOM 806 C CYS A 87 -1.554 -20.825 0.690 1.00 49.53 C ATOM 807 O CYS A 87 -2.321 -21.525 0.030 1.00 44.27 O ATOM 808 CB CYS A 87 0.772 -21.568 1.197 1.00 27.01 C ATOM 809 SG CYS A 87 1.937 -20.344 1.795 1.00 87.69 S ATOM 810 H CYS A 87 -1.489 -23.416 1.425 1.00 0.00 H ATOM 811 N THR A 88 -1.463 -19.507 0.537 1.00 49.16 N ATOM 812 CA THR A 88 -2.199 -18.794 -0.508 1.00 39.03 C ATOM 813 C THR A 88 -1.635 -17.394 -0.720 1.00 49.34 C ATOM 814 O THR A 88 -0.991 -16.833 0.166 1.00 47.57 O ATOM 815 CB THR A 88 -3.705 -18.675 -0.189 1.00 47.97 C ATOM 816 OG1 THR A 88 -4.378 -18.043 -1.284 1.00 42.92 O ATOM 817 CG2 THR A 88 -3.928 -17.867 1.078 1.00 31.44 C ATOM 818 HG1 THR A 88 -5.343 -17.968 -1.077 1.00 0.00 H ATOM 819 H THR A 88 -0.850 -18.966 1.180 1.00 0.00 H ATOM 820 N ASP A 89 -1.881 -16.835 -1.900 1.00 62.09 N ATOM 821 CA ASP A 89 -1.435 -15.486 -2.218 1.00 62.14 C ATOM 822 C ASP A 89 -2.667 -14.618 -2.436 1.00 66.09 C ATOM 823 O ASP A 89 -2.789 -13.541 -1.857 1.00 67.92 O ATOM 824 CB ASP A 89 -0.562 -15.491 -3.475 1.00 80.49 C ATOM 825 CG ASP A 89 0.172 -14.174 -3.686 1.00 82.88 C ATOM 826 OD1 ASP A 89 0.044 -13.275 -2.829 1.00 78.40 O ATOM 827 OD2 ASP A 89 0.886 -14.043 -4.705 1.00 80.22 O ATOM 828 H ASP A 89 -2.407 -17.376 -2.616 1.00 0.00 H ATOM 829 N SER A 90 -3.590 -15.107 -3.257 1.00 74.73 N ATOM 830 CA SER A 90 -4.841 -14.407 -3.500 1.00 84.16 C ATOM 831 C SER A 90 -5.761 -14.545 -2.295 1.00 78.65 C ATOM 832 O SER A 90 -6.141 -15.650 -1.908 1.00 81.35 O ATOM 833 CB SER A 90 -5.531 -14.963 -4.746 1.00105.77 C ATOM 834 OG SER A 90 -6.012 -16.279 -4.522 1.00114.44 O ATOM 835 HG SER A 90 -6.664 -16.268 -3.777 1.00 0.00 H ATOM 836 H SER A 90 -3.413 -16.012 -3.737 1.00 0.00 H ATOM 837 N ILE A 91 -6.121 -13.409 -1.711 1.00 66.41 N ATOM 838 CA ILE A 91 -7.083 -13.374 -0.620 1.00 49.58 C ATOM 839 C ILE A 91 -8.239 -12.438 -0.940 1.00 59.97 C ATOM 840 O ILE A 91 -8.106 -11.519 -1.745 1.00 63.89 O ATOM 841 CB ILE A 91 -6.427 -12.943 0.701 1.00 45.98 C ATOM 842 CG1 ILE A 91 -5.797 -11.557 0.553 1.00 55.22 C ATOM 843 CG2 ILE A 91 -5.377 -13.951 1.123 1.00 50.83 C ATOM 844 CD1 ILE A 91 -5.285 -10.978 1.850 1.00 58.51 C ATOM 845 H ILE A 91 -5.703 -12.517 -2.043 1.00 0.00 H ATOM 846 N GLN A 92 -9.376 -12.681 -0.303 1.00 56.74 N ATOM 847 CA GLN A 92 -10.572 -11.896 -0.554 1.00 51.20 C ATOM 848 C GLN A 92 -11.023 -11.171 0.706 1.00 51.08 C ATOM 849 O GLN A 92 -11.493 -11.786 1.662 1.00 62.91 O ATOM 850 CB GLN A 92 -11.690 -12.793 -1.080 1.00 63.40 C ATOM 851 CG GLN A 92 -11.351 -13.491 -2.385 1.00 62.63 C ATOM 852 CD GLN A 92 -12.341 -14.579 -2.735 1.00 86.73 C ATOM 853 OE1 GLN A 92 -13.147 -14.993 -1.902 1.00 96.78 O ATOM 854 NE2 GLN A 92 -12.287 -15.049 -3.975 1.00 94.25 N ATOM 855 HE22 GLN A 92 -11.589 -14.669 -4.645 1.00 0.00 H ATOM 856 HE21 GLN A 92 -12.943 -15.798 -4.276 1.00 0.00 H ATOM 857 H GLN A 92 -9.412 -13.453 0.393 1.00 0.00 H ATOM 858 N GLY A 93 -10.859 -9.855 0.697 1.00 50.99 N ATOM 859 CA GLY A 93 -11.248 -9.019 1.814 1.00 72.90 C ATOM 860 C GLY A 93 -10.064 -8.442 2.564 1.00 70.20 C ATOM 861 O GLY A 93 -8.933 -8.442 2.072 1.00 51.93 O ATOM 862 H GLY A 93 -10.436 -9.408 -0.141 1.00 0.00 H ATOM 863 N THR A 94 -10.330 -7.973 3.778 1.00 85.95 N ATOM 864 CA THR A 94 -9.326 -7.312 4.597 1.00 70.31 C ATOM 865 C THR A 94 -9.249 -8.003 5.945 1.00 67.39 C ATOM 866 O THR A 94 -10.276 -8.235 6.583 1.00 84.49 O ATOM 867 CB THR A 94 -9.688 -5.830 4.809 1.00 67.92 C ATOM 868 OG1 THR A 94 -9.691 -5.155 3.546 1.00 68.60 O ATOM 869 CG2 THR A 94 -8.692 -5.154 5.730 1.00 69.37 C ATOM 870 HG1 THR A 94 -9.924 -4.203 3.683 1.00 0.00 H ATOM 871 H THR A 94 -11.292 -8.083 4.157 1.00 0.00 H ATOM 872 N PRO A 95 -8.030 -8.339 6.385 1.00 64.64 N ATOM 873 CA PRO A 95 -7.880 -9.018 7.675 1.00 72.28 C ATOM 874 C PRO A 95 -8.294 -8.126 8.840 1.00 69.89 C ATOM 875 O PRO A 95 -7.683 -7.087 9.074 1.00 67.57 O ATOM 876 CB PRO A 95 -6.380 -9.325 7.737 1.00 69.26 C ATOM 877 CG PRO A 95 -5.746 -8.352 6.791 1.00 56.74 C ATOM 878 CD PRO A 95 -6.742 -8.161 5.694 1.00 46.12 C ATOM 879 N VAL A 96 -9.331 -8.544 9.560 1.00 56.56 N ATOM 880 CA VAL A 96 -9.825 -7.806 10.714 1.00 53.45 C ATOM 881 C VAL A 96 -9.589 -8.610 11.987 1.00 59.06 C ATOM 882 O VAL A 96 -9.403 -9.823 11.931 1.00 52.89 O ATOM 883 CB VAL A 96 -11.323 -7.487 10.572 1.00 56.00 C ATOM 884 CG1 VAL A 96 -11.559 -6.593 9.369 1.00 65.48 C ATOM 885 CG2 VAL A 96 -12.130 -8.769 10.451 1.00 60.58 C ATOM 886 H VAL A 96 -9.806 -9.429 9.289 1.00 0.00 H ATOM 887 N GLU A 97 -9.596 -7.935 13.131 1.00 68.01 N ATOM 888 CA GLU A 97 -9.339 -8.597 14.405 1.00 57.29 C ATOM 889 C GLU A 97 -10.541 -9.402 14.894 1.00 58.02 C ATOM 890 O GLU A 97 -11.674 -8.921 14.887 1.00 72.94 O ATOM 891 CB GLU A 97 -8.924 -7.575 15.467 1.00 65.68 C ATOM 892 CG GLU A 97 -8.540 -8.185 16.805 1.00 65.55 C ATOM 893 CD GLU A 97 -8.080 -7.153 17.811 1.00 64.34 C ATOM 894 OE1 GLU A 97 -8.042 -5.960 17.458 1.00 62.55 O ATOM 895 OE2 GLU A 97 -7.755 -7.531 18.954 1.00 72.51 O ATOM 896 H GLU A 97 -9.789 -6.913 13.118 1.00 0.00 H ATOM 897 N SER A 98 -10.284 -10.636 15.311 1.00 51.97 N ATOM 898 CA SER A 98 -11.315 -11.484 15.887 1.00 40.99 C ATOM 899 C SER A 98 -11.084 -11.595 17.389 1.00 57.32 C ATOM 900 O SER A 98 -10.214 -10.914 17.935 1.00 73.43 O ATOM 901 CB SER A 98 -11.265 -12.864 15.240 1.00 31.45 C ATOM 902 OG SER A 98 -9.975 -13.437 15.369 1.00 40.46 O ATOM 903 HG SER A 98 -9.310 -12.853 14.926 1.00 0.00 H ATOM 904 H SER A 98 -9.316 -11.007 15.223 1.00 0.00 H ATOM 905 N ASP A 99 -11.817 -12.491 18.045 1.00 58.41 N ATOM 906 CA ASP A 99 -11.664 -12.663 19.483 1.00 66.59 C ATOM 907 C ASP A 99 -10.420 -13.475 19.807 1.00 67.20 C ATOM 908 O ASP A 99 -9.946 -13.481 20.943 1.00 67.61 O ATOM 909 CB ASP A 99 -12.892 -13.329 20.137 1.00 61.20 C ATOM 910 CG ASP A 99 -14.125 -12.454 20.107 1.00 85.33 C ATOM 911 OD1 ASP A 99 -13.981 -11.247 19.828 1.00 94.82 O ATOM 912 OD2 ASP A 99 -15.205 -12.927 20.524 1.00 80.74 O ATOM 913 H ASP A 99 -12.505 -13.073 17.526 1.00 0.00 H ATOM 914 N GLU A 100 -9.881 -14.130 18.787 1.00 62.08 N ATOM 915 CA GLU A 100 -8.741 -15.022 18.946 1.00 62.10 C ATOM 916 C GLU A 100 -7.454 -14.450 18.373 1.00 59.91 C ATOM 917 O GLU A 100 -6.397 -14.560 18.983 1.00 57.60 O ATOM 918 CB GLU A 100 -9.031 -16.369 18.277 1.00 61.86 C ATOM 919 CG GLU A 100 -9.712 -17.392 19.154 1.00 71.43 C ATOM 920 CD GLU A 100 -9.922 -18.710 18.436 1.00 88.77 C ATOM 921 OE1 GLU A 100 -10.163 -18.681 17.210 1.00 97.32 O ATOM 922 OE2 GLU A 100 -9.837 -19.774 19.090 1.00 85.83 O ATOM 923 H GLU A 100 -10.288 -14.002 17.838 1.00 0.00 H ATOM 924 N MET A 101 -7.553 -13.849 17.192 1.00 59.49 N ATOM 925 CA MET A 101 -6.371 -13.396 16.473 1.00 58.02 C ATOM 926 C MET A 101 -6.399 -11.901 16.187 1.00 53.49 C ATOM 927 O MET A 101 -7.456 -11.322 15.949 1.00 54.31 O ATOM 928 CB MET A 101 -6.250 -14.157 15.153 1.00 63.00 C ATOM 929 CG MET A 101 -6.293 -15.664 15.314 1.00 68.07 C ATOM 930 SD MET A 101 -4.736 -16.334 15.899 1.00 60.15 S ATOM 931 CE MET A 101 -3.759 -16.311 14.407 1.00 59.90 C ATOM 932 H MET A 101 -8.493 -13.699 16.773 1.00 0.00 H ATOM 933 N ARG A 102 -5.218 -11.288 16.219 1.00 50.58 N ATOM 934 CA ARG A 102 -5.044 -9.907 15.794 1.00 61.85 C ATOM 935 C ARG A 102 -4.098 -9.891 14.603 1.00 52.79 C ATOM 936 O ARG A 102 -2.886 -9.903 14.777 1.00 50.52 O ATOM 937 CB ARG A 102 -4.491 -9.042 16.932 1.00 65.14 C ATOM 938 CG ARG A 102 -4.286 -7.582 16.552 1.00 67.62 C ATOM 939 CD ARG A 102 -3.997 -6.708 17.768 1.00 60.80 C ATOM 940 NE ARG A 102 -2.776 -7.061 18.479 1.00 54.74 N ATOM 941 CZ ARG A 102 -1.579 -6.578 18.171 1.00 55.26 C ATOM 942 NH1 ARG A 102 -1.447 -5.696 17.187 1.00 57.60 N ATOM 943 NH2 ARG A 102 -0.520 -6.944 18.870 1.00 48.01 N ATOM 944 HE ARG A 102 -2.846 -7.729 19.273 1.00 0.00 H ATOM 945 HH12 ARG A 102 -0.507 -5.320 16.949 1.00 0.00 H ATOM 946 HH11 ARG A 102 -2.283 -5.382 16.655 1.00 0.00 H ATOM 947 HH22 ARG A 102 0.418 -6.566 18.629 1.00 0.00 H ATOM 948 HH21 ARG A 102 -0.624 -7.611 19.662 1.00 0.00 H ATOM 949 H ARG A 102 -4.389 -11.815 16.560 1.00 0.00 H ATOM 950 N PRO A 103 -4.656 -9.844 13.385 1.00 51.71 N ATOM 951 CA PRO A 103 -3.865 -9.956 12.152 1.00 51.93 C ATOM 952 C PRO A 103 -2.955 -8.755 11.914 1.00 49.88 C ATOM 953 O PRO A 103 -3.290 -7.632 12.282 1.00 56.87 O ATOM 954 CB PRO A 103 -4.934 -10.026 11.061 1.00 40.25 C ATOM 955 CG PRO A 103 -6.106 -9.326 11.649 1.00 47.44 C ATOM 956 CD PRO A 103 -6.090 -9.666 13.105 1.00 48.49 C ATOM 957 N CYS A 104 -1.817 -9.010 11.279 1.00 42.26 N ATOM 958 CA CYS A 104 -0.813 -7.993 10.990 1.00 47.25 C ATOM 959 C CYS A 104 0.134 -8.474 9.903 1.00 40.57 C ATOM 960 O CYS A 104 0.546 -9.629 9.898 1.00 59.15 O ATOM 961 CB CYS A 104 0.001 -7.663 12.243 1.00 44.54 C ATOM 962 SG CYS A 104 -0.592 -6.277 13.210 1.00 62.25 S ATOM 963 H CYS A 104 -1.632 -9.986 10.972 1.00 0.00 H ATOM 964 N TRP A 105 0.474 -7.586 8.979 1.00 34.74 N ATOM 965 CA TRP A 105 1.418 -7.918 7.924 1.00 43.08 C ATOM 966 C TRP A 105 2.859 -7.763 8.401 1.00 48.48 C ATOM 967 O TRP A 105 3.186 -6.814 9.122 1.00 38.03 O ATOM 968 CB TRP A 105 1.175 -7.061 6.682 1.00 51.68 C ATOM 969 CG TRP A 105 -0.112 -7.372 5.986 1.00 44.21 C ATOM 970 CD1 TRP A 105 -1.254 -6.632 6.012 1.00 43.00 C ATOM 971 CD2 TRP A 105 -0.391 -8.504 5.156 1.00 54.11 C ATOM 972 NE1 TRP A 105 -2.228 -7.228 5.252 1.00 60.88 N ATOM 973 CE2 TRP A 105 -1.721 -8.387 4.714 1.00 53.66 C ATOM 974 CE3 TRP A 105 0.356 -9.614 4.743 1.00 38.67 C ATOM 975 CZ2 TRP A 105 -2.324 -9.326 3.882 1.00 41.34 C ATOM 976 CZ3 TRP A 105 -0.242 -10.546 3.915 1.00 48.01 C ATOM 977 CH2 TRP A 105 -1.568 -10.398 3.495 1.00 43.09 C ATOM 978 HE1 TRP A 105 -3.191 -6.863 5.107 1.00 0.00 H ATOM 979 H TRP A 105 0.057 -6.634 9.009 1.00 0.00 H ATOM 980 N PHE A 106 3.713 -8.697 7.990 1.00 35.97 N ATOM 981 CA PHE A 106 5.131 -8.639 8.316 1.00 38.50 C ATOM 982 C PHE A 106 5.948 -8.776 7.041 1.00 44.20 C ATOM 983 O PHE A 106 5.561 -9.491 6.124 1.00 50.12 O ATOM 984 CB PHE A 106 5.499 -9.755 9.291 1.00 40.11 C ATOM 985 CG PHE A 106 4.962 -9.553 10.675 1.00 35.10 C ATOM 986 CD1 PHE A 106 3.682 -9.963 11.001 1.00 43.64 C ATOM 987 CD2 PHE A 106 5.738 -8.960 11.651 1.00 36.16 C ATOM 988 CE1 PHE A 106 3.182 -9.780 12.273 1.00 42.23 C ATOM 989 CE2 PHE A 106 5.249 -8.778 12.922 1.00 43.28 C ATOM 990 CZ PHE A 106 3.965 -9.188 13.234 1.00 46.41 C ATOM 991 H PHE A 106 3.358 -9.491 7.420 1.00 0.00 H ATOM 992 N GLN A 107 7.073 -8.079 6.978 1.00 53.28 N ATOM 993 CA GLN A 107 7.977 -8.209 5.845 1.00 49.58 C ATOM 994 C GLN A 107 8.727 -9.525 5.965 1.00 46.76 C ATOM 995 O GLN A 107 8.975 -10.002 7.073 1.00 50.60 O ATOM 996 CB GLN A 107 8.952 -7.035 5.795 1.00 72.37 C ATOM 997 CG GLN A 107 8.276 -5.702 5.521 1.00 88.31 C ATOM 998 CD GLN A 107 7.748 -5.596 4.100 1.00 94.78 C ATOM 999 OE1 GLN A 107 6.548 -5.745 3.857 1.00 98.75 O ATOM 1000 NE2 GLN A 107 8.641 -5.328 3.154 1.00 86.25 N ATOM 1001 HE22 GLN A 107 9.644 -5.210 3.404 1.00 0.00 H ATOM 1002 HE21 GLN A 107 8.338 -5.236 2.163 1.00 0.00 H ATOM 1003 H GLN A 107 7.314 -7.427 7.752 1.00 0.00 H ATOM 1004 N LEU A 108 9.082 -10.110 4.824 1.00 56.61 N ATOM 1005 CA LEU A 108 9.726 -11.424 4.789 1.00 44.17 C ATOM 1006 C LEU A 108 11.083 -11.449 5.489 1.00 45.48 C ATOM 1007 O LEU A 108 11.587 -12.516 5.839 1.00 52.45 O ATOM 1008 CB LEU A 108 9.868 -11.909 3.344 1.00 34.12 C ATOM 1009 CG LEU A 108 8.552 -12.120 2.593 1.00 57.35 C ATOM 1010 CD1 LEU A 108 8.797 -12.687 1.208 1.00 61.98 C ATOM 1011 CD2 LEU A 108 7.633 -13.028 3.388 1.00 45.69 C ATOM 1012 H LEU A 108 8.896 -9.617 3.927 1.00 0.00 H ATOM 1013 N ASP A 109 11.669 -10.273 5.692 1.00 44.43 N ATOM 1014 CA ASP A 109 12.943 -10.171 6.389 1.00 55.75 C ATOM 1015 C ASP A 109 12.762 -9.665 7.814 1.00 52.80 C ATOM 1016 O ASP A 109 13.733 -9.319 8.484 1.00 58.49 O ATOM 1017 CB ASP A 109 13.912 -9.261 5.623 1.00 62.78 C ATOM 1018 CG ASP A 109 13.301 -7.916 5.263 1.00 63.54 C ATOM 1019 OD1 ASP A 109 12.254 -7.550 5.834 1.00 66.51 O ATOM 1020 OD2 ASP A 109 13.880 -7.218 4.406 1.00 69.93 O ATOM 1021 H ASP A 109 11.208 -9.408 5.346 1.00 0.00 H ATOM 1022 N GLN A 110 11.516 -9.624 8.275 1.00 57.41 N ATOM 1023 CA GLN A 110 11.220 -9.132 9.616 1.00 54.54 C ATOM 1024 C GLN A 110 10.198 -9.998 10.341 1.00 64.23 C ATOM 1025 O GLN A 110 9.407 -9.500 11.138 1.00 70.97 O ATOM 1026 CB GLN A 110 10.736 -7.682 9.564 1.00 41.25 C ATOM 1027 CG GLN A 110 11.804 -6.688 9.162 1.00 68.66 C ATOM 1028 CD GLN A 110 11.264 -5.281 9.030 1.00 78.38 C ATOM 1029 OE1 GLN A 110 10.052 -5.076 8.926 1.00 77.85 O ATOM 1030 NE2 GLN A 110 12.162 -4.300 9.038 1.00 83.39 N ATOM 1031 HE22 GLN A 110 13.174 -4.522 9.128 1.00 0.00 H ATOM 1032 HE21 GLN A 110 11.852 -3.311 8.954 1.00 0.00 H ATOM 1033 H GLN A 110 10.737 -9.949 7.668 1.00 0.00 H ATOM 1034 N ILE A 111 10.225 -11.297 10.064 1.00 59.79 N ATOM 1035 CA ILE A 111 9.344 -12.245 10.731 1.00 60.33 C ATOM 1036 C ILE A 111 9.776 -12.443 12.185 1.00 60.55 C ATOM 1037 O ILE A 111 10.908 -12.844 12.454 1.00 69.06 O ATOM 1038 CB ILE A 111 9.327 -13.596 9.997 1.00 59.71 C ATOM 1039 CG1 ILE A 111 8.998 -13.391 8.519 1.00 38.80 C ATOM 1040 CG2 ILE A 111 8.339 -14.550 10.644 1.00 56.78 C ATOM 1041 CD1 ILE A 111 8.918 -14.678 7.735 1.00 50.44 C ATOM 1042 H ILE A 111 10.895 -11.647 9.350 1.00 0.00 H ATOM 1043 N PRO A 112 8.870 -12.156 13.131 1.00 44.87 N ATOM 1044 CA PRO A 112 9.167 -12.156 14.569 1.00 47.66 C ATOM 1045 C PRO A 112 9.339 -13.549 15.167 1.00 47.95 C ATOM 1046 O PRO A 112 8.545 -13.931 16.027 1.00 43.27 O ATOM 1047 CB PRO A 112 7.928 -11.493 15.172 1.00 40.33 C ATOM 1048 CG PRO A 112 6.840 -11.831 14.222 1.00 32.35 C ATOM 1049 CD PRO A 112 7.465 -11.804 12.860 1.00 33.84 C ATOM 1050 N PHE A 113 10.362 -14.282 14.735 1.00 51.36 N ATOM 1051 CA PHE A 113 10.587 -15.647 15.210 1.00 38.92 C ATOM 1052 C PHE A 113 10.704 -15.756 16.732 1.00 36.57 C ATOM 1053 O PHE A 113 10.417 -16.804 17.303 1.00 50.95 O ATOM 1054 CB PHE A 113 11.838 -16.252 14.556 1.00 34.10 C ATOM 1055 CG PHE A 113 11.677 -16.563 13.093 1.00 44.53 C ATOM 1056 CD1 PHE A 113 10.872 -17.614 12.679 1.00 35.96 C ATOM 1057 CD2 PHE A 113 12.343 -15.815 12.134 1.00 26.24 C ATOM 1058 CE1 PHE A 113 10.722 -17.904 11.338 1.00 29.94 C ATOM 1059 CE2 PHE A 113 12.200 -16.100 10.790 1.00 47.10 C ATOM 1060 CZ PHE A 113 11.388 -17.147 10.390 1.00 46.19 C ATOM 1061 H PHE A 113 11.020 -13.873 14.041 1.00 0.00 H ATOM 1062 N LYS A 114 11.128 -14.678 17.383 1.00 44.79 N ATOM 1063 CA LYS A 114 11.333 -14.691 18.829 1.00 51.93 C ATOM 1064 C LYS A 114 10.011 -14.652 19.590 1.00 44.87 C ATOM 1065 O LYS A 114 9.973 -14.889 20.795 1.00 44.51 O ATOM 1066 CB LYS A 114 12.232 -13.530 19.264 1.00 69.70 C ATOM 1067 CG LYS A 114 11.719 -12.149 18.887 1.00 81.53 C ATOM 1068 CD LYS A 114 12.702 -11.077 19.321 1.00 97.37 C ATOM 1069 CE LYS A 114 12.970 -11.152 20.821 1.00 98.34 C ATOM 1070 NZ LYS A 114 13.941 -10.119 21.282 1.00 96.38 N ATOM 1071 HZ1 LYS A 114 14.847 -10.251 20.788 1.00 0.00 H ATOM 1072 HZ2 LYS A 114 13.565 -9.173 21.071 1.00 0.00 H ATOM 1073 HZ3 LYS A 114 14.087 -10.215 22.307 1.00 0.00 H ATOM 1074 H LYS A 114 11.318 -13.805 16.851 1.00 0.00 H ATOM 1075 N ASP A 115 8.933 -14.344 18.880 1.00 46.61 N ATOM 1076 CA ASP A 115 7.600 -14.308 19.472 1.00 55.88 C ATOM 1077 C ASP A 115 6.663 -15.245 18.716 1.00 51.20 C ATOM 1078 O ASP A 115 5.449 -15.031 18.661 1.00 40.05 O ATOM 1079 CB ASP A 115 7.054 -12.878 19.472 1.00 58.27 C ATOM 1080 CG ASP A 115 7.618 -12.036 20.604 1.00 70.72 C ATOM 1081 OD1 ASP A 115 8.484 -12.535 21.351 1.00 61.08 O ATOM 1082 OD2 ASP A 115 7.221 -10.857 20.722 1.00 85.73 O ATOM 1083 H ASP A 115 9.042 -14.121 17.870 1.00 0.00 H ATOM 1084 N MET A 116 7.248 -16.280 18.125 1.00 34.35 N ATOM 1085 CA MET A 116 6.489 -17.320 17.452 1.00 39.65 C ATOM 1086 C MET A 116 6.876 -18.672 18.034 1.00 45.61 C ATOM 1087 O MET A 116 7.796 -18.755 18.846 1.00 54.69 O ATOM 1088 CB MET A 116 6.771 -17.291 15.952 1.00 27.23 C ATOM 1089 CG MET A 116 6.295 -16.028 15.257 1.00 37.32 C ATOM 1090 SD MET A 116 6.900 -15.886 13.564 1.00 34.98 S ATOM 1091 CE MET A 116 6.115 -17.302 12.795 1.00 53.68 C ATOM 1092 H MET A 116 8.286 -16.349 18.145 1.00 0.00 H ATOM 1093 N TRP A 117 6.168 -19.723 17.632 1.00 48.09 N ATOM 1094 CA TRP A 117 6.515 -21.073 18.061 1.00 47.67 C ATOM 1095 C TRP A 117 7.939 -21.396 17.628 1.00 46.67 C ATOM 1096 O TRP A 117 8.321 -21.100 16.495 1.00 43.44 O ATOM 1097 CB TRP A 117 5.522 -22.100 17.503 1.00 44.39 C ATOM 1098 CG TRP A 117 4.221 -22.164 18.257 1.00 42.65 C ATOM 1099 CD1 TRP A 117 3.068 -21.493 17.967 1.00 38.79 C ATOM 1100 CD2 TRP A 117 3.942 -22.957 19.419 1.00 57.83 C ATOM 1101 NE1 TRP A 117 2.090 -21.811 18.880 1.00 40.64 N ATOM 1102 CE2 TRP A 117 2.601 -22.709 19.784 1.00 59.85 C ATOM 1103 CE3 TRP A 117 4.695 -23.848 20.195 1.00 64.37 C ATOM 1104 CZ2 TRP A 117 1.998 -23.319 20.884 1.00 61.47 C ATOM 1105 CZ3 TRP A 117 4.098 -24.452 21.287 1.00 68.01 C ATOM 1106 CH2 TRP A 117 2.763 -24.184 21.622 1.00 67.55 C ATOM 1107 HE1 TRP A 117 1.121 -21.433 18.885 1.00 0.00 H ATOM 1108 H TRP A 117 5.353 -19.580 17.001 1.00 0.00 H ATOM 1109 N PRO A 118 8.731 -21.991 18.539 1.00 45.96 N ATOM 1110 CA PRO A 118 10.155 -22.280 18.324 1.00 35.23 C ATOM 1111 C PRO A 118 10.409 -23.139 17.092 1.00 36.75 C ATOM 1112 O PRO A 118 11.481 -23.059 16.495 1.00 42.74 O ATOM 1113 CB PRO A 118 10.552 -23.046 19.590 1.00 30.01 C ATOM 1114 CG PRO A 118 9.582 -22.596 20.622 1.00 46.56 C ATOM 1115 CD PRO A 118 8.292 -22.384 19.888 1.00 39.04 C ATOM 1116 N ASP A 119 9.427 -23.947 16.712 1.00 39.87 N ATOM 1117 CA ASP A 119 9.589 -24.848 15.579 1.00 39.62 C ATOM 1118 C ASP A 119 9.545 -24.092 14.257 1.00 36.51 C ATOM 1119 O ASP A 119 10.038 -24.582 13.242 1.00 35.47 O ATOM 1120 CB ASP A 119 8.520 -25.945 15.603 1.00 39.59 C ATOM 1121 CG ASP A 119 7.105 -25.386 15.578 1.00 41.73 C ATOM 1122 OD1 ASP A 119 6.532 -25.159 16.666 1.00 34.10 O ATOM 1123 OD2 ASP A 119 6.566 -25.178 14.469 1.00 36.89 O ATOM 1124 H ASP A 119 8.526 -23.937 17.232 1.00 0.00 H ATOM 1125 N ASP A 120 8.963 -22.894 14.276 1.00 48.34 N ATOM 1126 CA ASP A 120 8.814 -22.102 13.058 1.00 49.47 C ATOM 1127 C ASP A 120 10.160 -21.754 12.450 1.00 43.57 C ATOM 1128 O ASP A 120 10.296 -21.702 11.234 1.00 33.60 O ATOM 1129 CB ASP A 120 8.009 -20.823 13.317 1.00 47.84 C ATOM 1130 CG ASP A 120 6.572 -21.108 13.672 1.00 56.35 C ATOM 1131 OD1 ASP A 120 6.117 -22.222 13.353 1.00 62.18 O ATOM 1132 OD2 ASP A 120 5.904 -20.229 14.260 1.00 70.34 O ATOM 1133 H ASP A 120 8.607 -22.515 15.177 1.00 0.00 H ATOM 1134 N SER A 121 11.165 -21.562 13.298 1.00 48.45 N ATOM 1135 CA SER A 121 12.506 -21.206 12.834 1.00 41.48 C ATOM 1136 C SER A 121 13.131 -22.318 11.992 1.00 51.79 C ATOM 1137 O SER A 121 14.114 -22.091 11.283 1.00 52.96 O ATOM 1138 CB SER A 121 13.416 -20.875 14.022 1.00 31.59 C ATOM 1139 OG SER A 121 12.872 -19.826 14.805 1.00 61.52 O ATOM 1140 HG SER A 121 13.478 -19.633 15.563 1.00 0.00 H ATOM 1141 H SER A 121 10.994 -21.668 14.318 1.00 0.00 H ATOM 1142 N TYR A 122 12.558 -23.516 12.074 1.00 46.65 N ATOM 1143 CA TYR A 122 13.082 -24.665 11.346 1.00 37.91 C ATOM 1144 C TYR A 122 12.408 -24.836 9.984 1.00 44.41 C ATOM 1145 O TYR A 122 13.094 -24.986 8.972 1.00 38.49 O ATOM 1146 CB TYR A 122 12.946 -25.944 12.170 1.00 50.78 C ATOM 1147 CG TYR A 122 13.771 -25.948 13.435 1.00 49.73 C ATOM 1148 CD1 TYR A 122 13.278 -25.399 14.615 1.00 42.75 C ATOM 1149 CD2 TYR A 122 15.048 -26.496 13.450 1.00 40.38 C ATOM 1150 CE1 TYR A 122 14.031 -25.403 15.775 1.00 34.79 C ATOM 1151 CE2 TYR A 122 15.811 -26.503 14.604 1.00 34.14 C ATOM 1152 CZ TYR A 122 15.298 -25.957 15.765 1.00 40.17 C ATOM 1153 OH TYR A 122 16.057 -25.963 16.917 1.00 45.24 O ATOM 1154 HH TYR A 122 15.546 -25.537 17.650 1.00 0.00 H ATOM 1155 H TYR A 122 11.716 -23.636 12.672 1.00 0.00 H ATOM 1156 N TRP A 123 11.076 -24.822 9.951 1.00 47.84 N ATOM 1157 CA TRP A 123 10.362 -25.113 8.707 1.00 44.18 C ATOM 1158 C TRP A 123 9.991 -23.885 7.873 1.00 48.43 C ATOM 1159 O TRP A 123 9.681 -24.023 6.693 1.00 57.19 O ATOM 1160 CB TRP A 123 9.121 -25.973 8.960 1.00 24.57 C ATOM 1161 CG TRP A 123 8.088 -25.356 9.866 1.00 37.32 C ATOM 1162 CD1 TRP A 123 8.006 -25.478 11.223 1.00 28.85 C ATOM 1163 CD2 TRP A 123 6.978 -24.538 9.469 1.00 35.04 C ATOM 1164 NE1 TRP A 123 6.923 -24.780 11.697 1.00 35.01 N ATOM 1165 CE2 TRP A 123 6.272 -24.193 10.639 1.00 39.52 C ATOM 1166 CE3 TRP A 123 6.511 -24.063 8.237 1.00 33.85 C ATOM 1167 CZ2 TRP A 123 5.125 -23.400 10.618 1.00 38.72 C ATOM 1168 CZ3 TRP A 123 5.376 -23.276 8.215 1.00 39.31 C ATOM 1169 CH2 TRP A 123 4.695 -22.952 9.399 1.00 38.36 C ATOM 1170 HE1 TRP A 123 6.641 -24.707 12.695 1.00 0.00 H ATOM 1171 H TRP A 123 10.540 -24.603 10.815 1.00 0.00 H ATOM 1172 N PHE A 124 10.038 -22.694 8.471 1.00 48.46 N ATOM 1173 CA PHE A 124 9.739 -21.455 7.737 1.00 43.00 C ATOM 1174 C PHE A 124 10.631 -21.176 6.518 1.00 36.87 C ATOM 1175 O PHE A 124 10.131 -20.698 5.498 1.00 28.12 O ATOM 1176 CB PHE A 124 9.710 -20.232 8.664 1.00 46.48 C ATOM 1177 CG PHE A 124 8.343 -19.626 8.832 1.00 51.32 C ATOM 1178 CD1 PHE A 124 7.411 -20.203 9.681 1.00 42.18 C ATOM 1179 CD2 PHE A 124 7.993 -18.474 8.147 1.00 43.63 C ATOM 1180 CE1 PHE A 124 6.152 -19.644 9.840 1.00 42.55 C ATOM 1181 CE2 PHE A 124 6.740 -17.912 8.302 1.00 46.34 C ATOM 1182 CZ PHE A 124 5.817 -18.500 9.148 1.00 49.08 C ATOM 1183 H PHE A 124 10.292 -22.640 9.478 1.00 0.00 H ATOM 1184 N PRO A 125 11.950 -21.454 6.619 1.00 34.23 N ATOM 1185 CA PRO A 125 12.790 -21.299 5.422 1.00 33.79 C ATOM 1186 C PRO A 125 12.306 -22.138 4.246 1.00 43.44 C ATOM 1187 O PRO A 125 12.426 -21.704 3.099 1.00 52.60 O ATOM 1188 CB PRO A 125 14.158 -21.802 5.890 1.00 30.66 C ATOM 1189 CG PRO A 125 14.182 -21.483 7.342 1.00 32.58 C ATOM 1190 CD PRO A 125 12.770 -21.698 7.825 1.00 29.07 C ATOM 1191 N LEU A 126 11.784 -23.329 4.530 1.00 46.98 N ATOM 1192 CA LEU A 126 11.250 -24.193 3.485 1.00 45.90 C ATOM 1193 C LEU A 126 9.975 -23.614 2.874 1.00 51.26 C ATOM 1194 O LEU A 126 9.750 -23.714 1.666 1.00 48.72 O ATOM 1195 CB LEU A 126 10.978 -25.588 4.037 1.00 43.92 C ATOM 1196 CG LEU A 126 12.196 -26.359 4.552 1.00 47.53 C ATOM 1197 CD1 LEU A 126 11.765 -27.724 5.084 1.00 47.92 C ATOM 1198 CD2 LEU A 126 13.260 -26.503 3.465 1.00 35.01 C ATOM 1199 H LEU A 126 11.757 -23.650 5.519 1.00 0.00 H ATOM 1200 N LEU A 127 9.145 -23.009 3.718 1.00 44.80 N ATOM 1201 CA LEU A 127 7.908 -22.386 3.270 1.00 36.95 C ATOM 1202 C LEU A 127 8.187 -21.234 2.313 1.00 47.85 C ATOM 1203 O LEU A 127 7.567 -21.132 1.252 1.00 50.01 O ATOM 1204 CB LEU A 127 7.099 -21.887 4.467 1.00 44.81 C ATOM 1205 CG LEU A 127 5.913 -20.973 4.141 1.00 49.04 C ATOM 1206 CD1 LEU A 127 4.821 -21.746 3.420 1.00 55.31 C ATOM 1207 CD2 LEU A 127 5.376 -20.304 5.399 1.00 44.93 C ATOM 1208 H LEU A 127 9.387 -22.980 4.729 1.00 0.00 H ATOM 1209 N LEU A 128 9.125 -20.373 2.696 1.00 53.28 N ATOM 1210 CA LEU A 128 9.479 -19.202 1.898 1.00 47.73 C ATOM 1211 C LEU A 128 10.132 -19.591 0.574 1.00 54.93 C ATOM 1212 O LEU A 128 10.118 -18.821 -0.385 1.00 58.53 O ATOM 1213 CB LEU A 128 10.403 -18.274 2.687 1.00 40.48 C ATOM 1214 CG LEU A 128 9.822 -17.631 3.948 1.00 44.22 C ATOM 1215 CD1 LEU A 128 10.859 -16.753 4.641 1.00 40.59 C ATOM 1216 CD2 LEU A 128 8.587 -16.825 3.610 1.00 34.60 C ATOM 1217 H LEU A 128 9.623 -20.539 3.594 1.00 0.00 H ATOM 1218 N GLN A 129 10.705 -20.790 0.527 1.00 50.41 N ATOM 1219 CA GLN A 129 11.357 -21.277 -0.681 1.00 51.09 C ATOM 1220 C GLN A 129 10.409 -22.071 -1.569 1.00 53.76 C ATOM 1221 O GLN A 129 10.832 -22.655 -2.566 1.00 49.15 O ATOM 1222 CB GLN A 129 12.561 -22.139 -0.316 1.00 45.82 C ATOM 1223 CG GLN A 129 13.717 -21.369 0.264 1.00 56.04 C ATOM 1224 CD GLN A 129 14.740 -22.273 0.912 1.00 69.85 C ATOM 1225 OE1 GLN A 129 15.142 -23.287 0.341 1.00 66.42 O ATOM 1226 NE2 GLN A 129 15.156 -21.918 2.125 1.00 82.63 N ATOM 1227 HE22 GLN A 129 14.788 -21.052 2.568 1.00 0.00 H ATOM 1228 HE21 GLN A 129 15.849 -22.507 2.630 1.00 0.00 H ATOM 1229 H GLN A 129 10.687 -21.395 1.373 1.00 0.00 H ATOM 1230 N LYS A 130 9.129 -22.078 -1.202 1.00 59.41 N ATOM 1231 CA LYS A 130 8.096 -22.795 -1.953 1.00 65.46 C ATOM 1232 C LYS A 130 8.404 -24.286 -2.087 1.00 54.70 C ATOM 1233 O LYS A 130 8.140 -24.902 -3.119 1.00 53.09 O ATOM 1234 CB LYS A 130 7.866 -22.158 -3.327 1.00 73.35 C ATOM 1235 CG LYS A 130 7.247 -20.768 -3.277 1.00 85.22 C ATOM 1236 CD LYS A 130 7.090 -20.176 -4.673 1.00 94.02 C ATOM 1237 CE LYS A 130 6.378 -18.827 -4.629 1.00 92.21 C ATOM 1238 NZ LYS A 130 7.077 -17.852 -3.744 1.00 86.38 N ATOM 1239 HZ1 LYS A 130 7.116 -18.230 -2.776 1.00 0.00 H ATOM 1240 HZ2 LYS A 130 8.043 -17.697 -4.096 1.00 0.00 H ATOM 1241 HZ3 LYS A 130 6.558 -16.951 -3.745 1.00 0.00 H ATOM 1242 H LYS A 130 8.852 -21.553 -0.348 1.00 0.00 H ATOM 1243 N LYS A 131 8.953 -24.852 -1.022 1.00 45.18 N ATOM 1244 CA LYS A 131 9.263 -26.270 -0.948 1.00 42.51 C ATOM 1245 C LYS A 131 8.199 -26.982 -0.124 1.00 49.08 C ATOM 1246 O LYS A 131 7.773 -26.448 0.898 1.00 57.62 O ATOM 1247 CB LYS A 131 10.608 -26.446 -0.256 1.00 42.95 C ATOM 1248 CG LYS A 131 11.780 -26.598 -1.188 1.00 51.81 C ATOM 1249 CD LYS A 131 12.289 -25.270 -1.712 1.00 62.20 C ATOM 1250 CE LYS A 131 13.182 -25.494 -2.934 1.00 68.73 C ATOM 1251 NZ LYS A 131 13.121 -24.424 -3.987 1.00 51.16 N ATOM 1252 HZ1 LYS A 131 12.148 -24.347 -4.345 1.00 0.00 H ATOM 1253 HZ2 LYS A 131 13.412 -23.515 -3.573 1.00 0.00 H ATOM 1254 HZ3 LYS A 131 13.761 -24.672 -4.769 1.00 0.00 H ATOM 1255 H LYS A 131 9.172 -24.253 -0.200 1.00 0.00 H ATOM 1256 N LYS A 132 7.787 -28.183 -0.524 1.00 40.51 N ATOM 1257 CA LYS A 132 6.853 -28.961 0.294 1.00 34.56 C ATOM 1258 C LYS A 132 7.654 -29.760 1.325 1.00 46.23 C ATOM 1259 O LYS A 132 8.780 -30.184 1.043 1.00 50.88 O ATOM 1260 CB LYS A 132 6.013 -29.883 -0.585 1.00 38.37 C ATOM 1261 CG LYS A 132 5.199 -29.153 -1.641 1.00 39.63 C ATOM 1262 CD LYS A 132 4.633 -30.113 -2.681 1.00 52.59 C ATOM 1263 CE LYS A 132 3.816 -29.373 -3.729 1.00 59.55 C ATOM 1264 NZ LYS A 132 2.566 -28.785 -3.163 1.00 63.07 N ATOM 1265 HZ1 LYS A 132 1.974 -29.544 -2.770 1.00 0.00 H ATOM 1266 HZ2 LYS A 132 2.811 -28.111 -2.410 1.00 0.00 H ATOM 1267 HZ3 LYS A 132 2.045 -28.292 -3.916 1.00 0.00 H ATOM 1268 H LYS A 132 8.131 -28.572 -1.425 1.00 0.00 H ATOM 1269 N PHE A 133 7.090 -29.976 2.510 1.00 43.31 N ATOM 1270 CA PHE A 133 7.868 -30.569 3.595 1.00 35.94 C ATOM 1271 C PHE A 133 7.052 -31.418 4.557 1.00 39.49 C ATOM 1272 O PHE A 133 5.849 -31.211 4.725 1.00 33.40 O ATOM 1273 CB PHE A 133 8.575 -29.474 4.396 1.00 34.20 C ATOM 1274 CG PHE A 133 7.633 -28.539 5.109 1.00 30.52 C ATOM 1275 CD1 PHE A 133 7.294 -28.759 6.431 1.00 28.87 C ATOM 1276 CD2 PHE A 133 7.102 -27.437 4.462 1.00 36.87 C ATOM 1277 CE1 PHE A 133 6.435 -27.907 7.093 1.00 24.70 C ATOM 1278 CE2 PHE A 133 6.242 -26.585 5.117 1.00 43.76 C ATOM 1279 CZ PHE A 133 5.907 -26.821 6.435 1.00 48.20 C ATOM 1280 H PHE A 133 6.093 -29.722 2.664 1.00 0.00 H ATOM 1281 N HIS A 134 7.734 -32.367 5.193 1.00 48.94 N ATOM 1282 CA HIS A 134 7.167 -33.141 6.293 1.00 44.04 C ATOM 1283 C HIS A 134 8.004 -32.916 7.546 1.00 42.35 C ATOM 1284 O HIS A 134 9.232 -33.022 7.512 1.00 36.27 O ATOM 1285 CB HIS A 134 7.127 -34.630 5.958 1.00 36.14 C ATOM 1286 CG HIS A 134 5.912 -35.044 5.185 1.00 35.16 C ATOM 1287 ND1 HIS A 134 5.632 -36.359 4.901 1.00 43.01 N ATOM 1288 CD2 HIS A 134 4.916 -34.313 4.638 1.00 48.60 C ATOM 1289 CE1 HIS A 134 4.503 -36.425 4.209 1.00 55.54 C ATOM 1290 NE2 HIS A 134 4.050 -35.199 4.039 1.00 57.29 N ATOM 1291 H HIS A 134 8.710 -32.565 4.894 1.00 0.00 H ATOM 1292 N GLY A 135 7.332 -32.587 8.644 1.00 37.65 N ATOM 1293 CA GLY A 135 8.011 -32.274 9.886 1.00 33.45 C ATOM 1294 C GLY A 135 7.417 -32.965 11.097 1.00 37.15 C ATOM 1295 O GLY A 135 6.226 -33.267 11.138 1.00 41.63 O ATOM 1296 H GLY A 135 6.293 -32.553 8.612 1.00 0.00 H ATOM 1297 N TYR A 136 8.265 -33.218 12.088 1.00 27.96 N ATOM 1298 CA TYR A 136 7.836 -33.774 13.362 1.00 28.44 C ATOM 1299 C TYR A 136 8.550 -33.057 14.500 1.00 27.15 C ATOM 1300 O TYR A 136 9.762 -32.901 14.466 1.00 39.22 O ATOM 1301 CB TYR A 136 8.130 -35.275 13.416 1.00 26.60 C ATOM 1302 CG TYR A 136 8.108 -35.858 14.809 1.00 30.63 C ATOM 1303 CD1 TYR A 136 6.912 -36.088 15.466 1.00 26.66 C ATOM 1304 CD2 TYR A 136 9.291 -36.190 15.463 1.00 42.32 C ATOM 1305 CE1 TYR A 136 6.893 -36.625 16.743 1.00 29.06 C ATOM 1306 CE2 TYR A 136 9.283 -36.727 16.739 1.00 27.88 C ATOM 1307 CZ TYR A 136 8.082 -36.941 17.374 1.00 37.71 C ATOM 1308 OH TYR A 136 8.069 -37.473 18.644 1.00 38.32 O ATOM 1309 HH TYR A 136 7.133 -37.562 18.954 1.00 0.00 H ATOM 1310 H TYR A 136 9.274 -33.011 11.948 1.00 0.00 H ATOM 1311 N PHE A 137 7.796 -32.617 15.503 1.00 26.23 N ATOM 1312 CA PHE A 137 8.387 -31.926 16.639 1.00 25.56 C ATOM 1313 C PHE A 137 7.831 -32.447 17.957 1.00 29.42 C ATOM 1314 O PHE A 137 6.624 -32.458 18.168 1.00 42.51 O ATOM 1315 CB PHE A 137 8.151 -30.420 16.538 1.00 24.98 C ATOM 1316 CG PHE A 137 8.866 -29.767 15.388 1.00 30.07 C ATOM 1317 CD1 PHE A 137 8.284 -29.719 14.130 1.00 28.81 C ATOM 1318 CD2 PHE A 137 10.116 -29.196 15.566 1.00 27.39 C ATOM 1319 CE1 PHE A 137 8.939 -29.122 13.069 1.00 35.35 C ATOM 1320 CE2 PHE A 137 10.775 -28.595 14.512 1.00 33.67 C ATOM 1321 CZ PHE A 137 10.186 -28.558 13.259 1.00 32.99 C ATOM 1322 H PHE A 137 6.768 -32.769 15.475 1.00 0.00 H ATOM 1323 N LYS A 138 8.727 -32.856 18.850 1.00 35.86 N ATOM 1324 CA LYS A 138 8.344 -33.304 20.182 1.00 34.46 C ATOM 1325 C LYS A 138 8.599 -32.205 21.203 1.00 39.65 C ATOM 1326 O LYS A 138 9.734 -31.771 21.384 1.00 43.70 O ATOM 1327 CB LYS A 138 9.115 -34.568 20.570 1.00 39.58 C ATOM 1328 CG LYS A 138 8.769 -35.114 21.947 1.00 34.73 C ATOM 1329 CD LYS A 138 9.523 -36.397 22.240 1.00 46.24 C ATOM 1330 CE LYS A 138 9.266 -36.880 23.657 1.00 57.66 C ATOM 1331 NZ LYS A 138 9.990 -38.143 23.957 1.00 62.12 N ATOM 1332 HZ1 LYS A 138 9.677 -38.885 23.299 1.00 0.00 H ATOM 1333 HZ2 LYS A 138 11.013 -37.989 23.847 1.00 0.00 H ATOM 1334 HZ3 LYS A 138 9.785 -38.435 24.934 1.00 0.00 H ATOM 1335 H LYS A 138 9.734 -32.856 18.589 1.00 0.00 H ATOM 1336 N PHE A 139 7.536 -31.765 21.869 1.00 37.41 N ATOM 1337 CA PHE A 139 7.624 -30.661 22.812 1.00 32.12 C ATOM 1338 C PHE A 139 7.486 -31.110 24.264 1.00 37.54 C ATOM 1339 O PHE A 139 6.726 -32.022 24.577 1.00 39.95 O ATOM 1340 CB PHE A 139 6.549 -29.615 22.510 1.00 41.33 C ATOM 1341 CG PHE A 139 6.943 -28.616 21.457 1.00 42.10 C ATOM 1342 CD1 PHE A 139 6.875 -28.940 20.115 1.00 38.94 C ATOM 1343 CD2 PHE A 139 7.379 -27.345 21.815 1.00 37.59 C ATOM 1344 CE1 PHE A 139 7.230 -28.017 19.149 1.00 42.24 C ATOM 1345 CE2 PHE A 139 7.737 -26.419 20.854 1.00 35.47 C ATOM 1346 CZ PHE A 139 7.663 -26.756 19.522 1.00 45.04 C ATOM 1347 H PHE A 139 6.616 -32.223 21.711 1.00 0.00 H ATOM 1348 N GLN A 140 8.229 -30.448 25.144 1.00 43.98 N ATOM 1349 CA GLN A 140 8.057 -30.594 26.581 1.00 46.22 C ATOM 1350 C GLN A 140 7.671 -29.231 27.132 1.00 62.33 C ATOM 1351 O GLN A 140 8.525 -28.354 27.298 1.00 73.12 O ATOM 1352 CB GLN A 140 9.346 -31.089 27.232 1.00 54.71 C ATOM 1353 CG GLN A 140 9.195 -31.484 28.690 1.00 69.26 C ATOM 1354 CD GLN A 140 10.435 -32.167 29.238 1.00 89.98 C ATOM 1355 OE1 GLN A 140 11.557 -31.701 29.032 1.00101.45 O ATOM 1356 NE2 GLN A 140 10.238 -33.284 29.935 1.00 86.52 N ATOM 1357 HE22 GLN A 140 9.272 -33.641 30.084 1.00 0.00 H ATOM 1358 HE21 GLN A 140 11.050 -33.800 30.331 1.00 0.00 H ATOM 1359 H GLN A 140 8.962 -29.800 24.792 1.00 0.00 H ATOM 1360 N GLY A 141 6.383 -29.047 27.403 1.00 58.49 N ATOM 1361 CA GLY A 141 5.864 -27.727 27.704 1.00 48.66 C ATOM 1362 C GLY A 141 5.568 -27.020 26.396 1.00 59.15 C ATOM 1363 O GLY A 141 5.267 -27.675 25.399 1.00 63.81 O ATOM 1364 H GLY A 141 5.737 -29.862 27.399 1.00 0.00 H ATOM 1365 N GLN A 142 5.654 -25.693 26.389 1.00 60.88 N ATOM 1366 CA GLN A 142 5.414 -24.931 25.167 1.00 67.84 C ATOM 1367 C GLN A 142 6.652 -24.172 24.689 1.00 71.77 C ATOM 1368 O GLN A 142 6.561 -23.323 23.804 1.00 73.40 O ATOM 1369 CB GLN A 142 4.256 -23.953 25.376 1.00 87.64 C ATOM 1370 CG GLN A 142 2.920 -24.619 25.650 1.00104.99 C ATOM 1371 CD GLN A 142 1.794 -23.616 25.813 1.00114.41 C ATOM 1372 OE1 GLN A 142 2.007 -22.406 25.718 1.00111.20 O ATOM 1373 NE2 GLN A 142 0.588 -24.116 26.067 1.00114.14 N ATOM 1374 HE22 GLN A 142 0.456 -25.145 26.138 1.00 0.00 H ATOM 1375 HE21 GLN A 142 -0.223 -23.478 26.194 1.00 0.00 H ATOM 1376 H GLN A 142 5.896 -25.191 27.267 1.00 0.00 H ATOM 1377 N ASP A 143 7.807 -24.473 25.275 1.00 66.38 N ATOM 1378 CA ASP A 143 9.035 -23.764 24.934 1.00 63.85 C ATOM 1379 C ASP A 143 10.137 -24.704 24.435 1.00 66.73 C ATOM 1380 O ASP A 143 10.922 -24.336 23.562 1.00 73.93 O ATOM 1381 CB ASP A 143 9.518 -22.964 26.144 1.00 79.52 C ATOM 1382 CG ASP A 143 8.554 -21.847 26.521 1.00 82.27 C ATOM 1383 OD1 ASP A 143 7.748 -21.427 25.661 1.00 73.32 O ATOM 1384 OD2 ASP A 143 8.566 -21.433 27.698 1.00 87.24 O ATOM 1385 H ASP A 143 7.835 -25.228 25.990 1.00 0.00 H ATOM 1386 N THR A 144 10.256 -25.873 25.063 1.00 65.58 N ATOM 1387 CA THR A 144 11.389 -26.767 24.808 1.00 50.51 C ATOM 1388 C THR A 144 11.111 -27.837 23.753 1.00 52.22 C ATOM 1389 O THR A 144 10.163 -28.610 23.871 1.00 55.22 O ATOM 1390 CB THR A 144 11.842 -27.461 26.100 1.00 41.48 C ATOM 1391 OG1 THR A 144 12.072 -26.477 27.115 1.00 50.54 O ATOM 1392 CG2 THR A 144 13.118 -28.237 25.857 1.00 43.31 C ATOM 1393 HG1 THR A 144 12.364 -26.926 27.948 1.00 0.00 H ATOM 1394 H THR A 144 9.529 -26.158 25.750 1.00 0.00 H ATOM 1395 N ILE A 145 11.956 -27.876 22.726 1.00 43.02 N ATOM 1396 CA ILE A 145 11.892 -28.940 21.734 1.00 39.32 C ATOM 1397 C ILE A 145 12.908 -30.022 22.094 1.00 41.39 C ATOM 1398 O ILE A 145 14.102 -29.760 22.184 1.00 44.08 O ATOM 1399 CB ILE A 145 12.194 -28.418 20.318 1.00 35.43 C ATOM 1400 CG1 ILE A 145 11.188 -27.335 19.910 1.00 32.32 C ATOM 1401 CG2 ILE A 145 12.219 -29.574 19.316 1.00 27.78 C ATOM 1402 CD1 ILE A 145 11.452 -26.743 18.536 1.00 29.58 C ATOM 1403 H ILE A 145 12.676 -27.132 22.630 1.00 0.00 H ATOM 1404 N LEU A 146 12.429 -31.238 22.309 1.00 39.68 N ATOM 1405 CA LEU A 146 13.302 -32.335 22.700 1.00 40.01 C ATOM 1406 C LEU A 146 13.892 -33.025 21.478 1.00 40.55 C ATOM 1407 O LEU A 146 15.108 -33.203 21.380 1.00 38.14 O ATOM 1408 CB LEU A 146 12.532 -33.339 23.556 1.00 50.29 C ATOM 1409 CG LEU A 146 11.961 -32.789 24.866 1.00 41.44 C ATOM 1410 CD1 LEU A 146 11.138 -33.846 25.572 1.00 39.61 C ATOM 1411 CD2 LEU A 146 13.072 -32.294 25.765 1.00 42.58 C ATOM 1412 H LEU A 146 11.410 -31.412 22.196 1.00 0.00 H ATOM 1413 N ASP A 147 13.015 -33.419 20.557 1.00 39.95 N ATOM 1414 CA ASP A 147 13.416 -34.085 19.325 1.00 35.68 C ATOM 1415 C ASP A 147 12.688 -33.455 18.137 1.00 34.98 C ATOM 1416 O ASP A 147 11.629 -32.855 18.305 1.00 39.90 O ATOM 1417 CB ASP A 147 13.078 -35.581 19.410 1.00 36.26 C ATOM 1418 CG ASP A 147 13.520 -36.207 20.719 1.00 45.53 C ATOM 1419 OD1 ASP A 147 14.667 -35.970 21.143 1.00 66.19 O ATOM 1420 OD2 ASP A 147 12.718 -36.929 21.335 1.00 60.30 O ATOM 1421 H ASP A 147 12.003 -33.244 20.724 1.00 0.00 H ATOM 1422 N TYR A 148 13.254 -33.589 16.941 1.00 29.90 N ATOM 1423 CA TYR A 148 12.564 -33.150 15.730 1.00 29.68 C ATOM 1424 C TYR A 148 13.124 -33.769 14.445 1.00 35.27 C ATOM 1425 O TYR A 148 14.316 -34.040 14.339 1.00 41.21 O ATOM 1426 CB TYR A 148 12.559 -31.623 15.609 1.00 27.49 C ATOM 1427 CG TYR A 148 13.797 -31.029 14.973 1.00 37.41 C ATOM 1428 CD1 TYR A 148 13.828 -30.733 13.617 1.00 31.60 C ATOM 1429 CD2 TYR A 148 14.935 -30.766 15.727 1.00 45.01 C ATOM 1430 CE1 TYR A 148 14.955 -30.192 13.032 1.00 40.68 C ATOM 1431 CE2 TYR A 148 16.061 -30.218 15.150 1.00 45.33 C ATOM 1432 CZ TYR A 148 16.066 -29.938 13.803 1.00 45.16 C ATOM 1433 OH TYR A 148 17.191 -29.402 13.226 1.00 51.39 O ATOM 1434 HH TYR A 148 17.030 -29.262 12.259 1.00 0.00 H ATOM 1435 H TYR A 148 14.201 -34.012 16.867 1.00 0.00 H ATOM 1436 N THR A 149 12.246 -33.980 13.468 1.00 36.84 N ATOM 1437 CA THR A 149 12.664 -34.383 12.130 1.00 29.33 C ATOM 1438 C THR A 149 12.045 -33.456 11.084 1.00 34.66 C ATOM 1439 O THR A 149 10.905 -33.006 11.235 1.00 33.99 O ATOM 1440 CB THR A 149 12.261 -35.834 11.795 1.00 36.15 C ATOM 1441 OG1 THR A 149 10.840 -35.916 11.616 1.00 52.31 O ATOM 1442 CG2 THR A 149 12.703 -36.786 12.893 1.00 29.61 C ATOM 1443 HG1 THR A 149 10.567 -35.321 10.874 1.00 0.00 H ATOM 1444 H THR A 149 11.232 -33.854 13.664 1.00 0.00 H ATOM 1445 N LEU A 150 12.802 -33.175 10.025 1.00 35.20 N ATOM 1446 CA LEU A 150 12.338 -32.299 8.955 1.00 40.17 C ATOM 1447 C LEU A 150 12.941 -32.659 7.612 1.00 40.15 C ATOM 1448 O LEU A 150 14.159 -32.707 7.467 1.00 44.75 O ATOM 1449 CB LEU A 150 12.658 -30.840 9.282 1.00 29.64 C ATOM 1450 CG LEU A 150 12.224 -29.802 8.247 1.00 30.40 C ATOM 1451 CD1 LEU A 150 10.711 -29.809 8.051 1.00 26.73 C ATOM 1452 CD2 LEU A 150 12.718 -28.421 8.652 1.00 32.84 C ATOM 1453 H LEU A 150 13.752 -33.593 9.959 1.00 0.00 H ATOM 1454 N ARG A 151 12.088 -32.898 6.626 1.00 38.49 N ATOM 1455 CA ARG A 151 12.569 -33.211 5.281 1.00 37.71 C ATOM 1456 C ARG A 151 11.683 -32.582 4.220 1.00 42.09 C ATOM 1457 O ARG A 151 10.544 -32.192 4.507 1.00 45.10 O ATOM 1458 CB ARG A 151 12.635 -34.714 5.070 1.00 36.66 C ATOM 1459 CG ARG A 151 11.269 -35.357 5.108 1.00 43.30 C ATOM 1460 CD ARG A 151 11.345 -36.859 5.024 1.00 46.78 C ATOM 1461 NE ARG A 151 10.220 -37.360 4.246 1.00 57.95 N ATOM 1462 CZ ARG A 151 9.135 -37.953 4.745 1.00 60.54 C ATOM 1463 NH1 ARG A 151 8.187 -38.355 3.910 1.00 66.45 N ATOM 1464 NH2 ARG A 151 8.987 -38.167 6.053 1.00 42.26 N ATOM 1465 HE ARG A 151 10.267 -37.245 3.213 1.00 0.00 H ATOM 1466 HH12 ARG A 151 7.333 -38.820 4.278 1.00 0.00 H ATOM 1467 HH11 ARG A 151 8.298 -38.206 2.887 1.00 0.00 H ATOM 1468 HH22 ARG A 151 8.128 -38.632 6.410 1.00 0.00 H ATOM 1469 HH21 ARG A 151 9.730 -37.869 6.716 1.00 0.00 H ATOM 1470 H ARG A 151 11.065 -32.863 6.811 1.00 0.00 H ATOM 1471 N GLU A 152 12.231 -32.420 3.019 1.00 50.01 N ATOM 1472 CA GLU A 152 11.458 -31.948 1.878 1.00 46.00 C ATOM 1473 C GLU A 152 10.725 -33.113 1.218 1.00 48.49 C ATOM 1474 O GLU A 152 11.250 -34.223 1.142 1.00 41.40 O ATOM 1475 CB GLU A 152 12.368 -31.257 0.870 1.00 35.52 C ATOM 1476 CG GLU A 152 13.076 -30.027 1.413 1.00 42.82 C ATOM 1477 CD GLU A 152 13.834 -29.267 0.331 1.00 68.67 C ATOM 1478 OE1 GLU A 152 13.665 -29.597 -0.864 1.00 74.81 O ATOM 1479 OE2 GLU A 152 14.599 -28.337 0.672 1.00 74.48 O ATOM 1480 H GLU A 152 13.240 -32.636 2.891 1.00 0.00 H ATOM 1481 N VAL A 153 9.500 -32.867 0.768 1.00 53.14 N ATOM 1482 CA VAL A 153 8.708 -33.907 0.124 1.00 33.02 C ATOM 1483 C VAL A 153 8.220 -33.464 -1.251 1.00 46.40 C ATOM 1484 O VAL A 153 8.272 -32.282 -1.588 1.00 51.04 O ATOM 1485 CB VAL A 153 7.494 -34.283 0.981 1.00 49.61 C ATOM 1486 CG1 VAL A 153 7.953 -34.862 2.311 1.00 31.31 C ATOM 1487 CG2 VAL A 153 6.585 -33.072 1.189 1.00 30.88 C ATOM 1488 H VAL A 153 9.098 -31.914 0.877 1.00 0.00 H ATOM 1489 N ASP A 154 7.739 -34.415 -2.044 1.00 53.23 N ATOM 1490 CA ASP A 154 7.197 -34.089 -3.354 1.00 63.61 C ATOM 1491 C ASP A 154 5.679 -34.182 -3.320 1.00 70.24 C ATOM 1492 O ASP A 154 4.985 -33.550 -4.122 1.00 73.80 O ATOM 1493 CB ASP A 154 7.779 -35.011 -4.427 1.00 72.24 C ATOM 1494 CG ASP A 154 9.264 -34.762 -4.668 1.00 80.19 C ATOM 1495 OD1 ASP A 154 9.656 -33.580 -4.796 1.00 73.35 O ATOM 1496 OD2 ASP A 154 10.035 -35.745 -4.734 1.00 77.74 O ATOM 1497 H ASP A 154 7.750 -35.405 -1.724 1.00 0.00 H ATOM 1498 N THR A 155 5.172 -34.961 -2.369 1.00 65.04 N ATOM 1499 CA THR A 155 3.736 -35.070 -2.145 1.00 63.51 C ATOM 1500 C THR A 155 3.419 -34.868 -0.666 1.00 58.23 C ATOM 1501 O THR A 155 3.906 -35.610 0.186 1.00 52.19 O ATOM 1502 CB THR A 155 3.190 -36.440 -2.599 1.00 59.09 C ATOM 1503 OG1 THR A 155 3.321 -36.562 -4.020 1.00 72.59 O ATOM 1504 CG2 THR A 155 1.723 -36.584 -2.217 1.00 38.37 C ATOM 1505 HG1 THR A 155 2.970 -37.442 -4.308 1.00 0.00 H ATOM 1506 H THR A 155 5.819 -35.509 -1.767 1.00 0.00 H ATOM 1507 N VAL A 156 2.606 -33.858 -0.370 1.00 57.51 N ATOM 1508 CA VAL A 156 2.235 -33.549 1.005 1.00 59.02 C ATOM 1509 C VAL A 156 1.249 -34.576 1.555 1.00 69.27 C ATOM 1510 O VAL A 156 1.407 -35.076 2.672 1.00 62.04 O ATOM 1511 CB VAL A 156 1.608 -32.148 1.115 1.00 50.03 C ATOM 1512 CG1 VAL A 156 1.183 -31.873 2.552 1.00 45.63 C ATOM 1513 CG2 VAL A 156 2.585 -31.082 0.622 1.00 33.03 C ATOM 1514 OXT VAL A 156 0.266 -34.924 0.894 1.00 78.11 O ATOM 1515 H VAL A 156 2.225 -33.273 -1.141 1.00 0.00 H TER 1516 VAL A 156 HETATM 1517 O HOH 1 13.661 -37.139 23.867 1.00 32.99 O HETATM 1518 O HOH 2 5.948 -36.032 9.855 1.00 38.59 O HETATM 1519 O HOH 3 8.914 -38.639 26.946 1.00 16.42 O HETATM 1520 O HOH 4 -4.767 -28.958 23.409 1.00 45.91 O HETATM 1521 O HOH 5 -8.686 -15.102 -3.744 1.00 34.98 O HETATM 1522 O HOH 6 -13.298 -6.846 3.670 1.00 35.10 O HETATM 1523 O HOH 7 -4.198 -5.416 8.890 1.00 9.70 O HETATM 1524 O HOH 8 13.712 -24.443 21.716 1.00 35.32 O HETATM 1525 O HOH 9 16.769 -28.299 19.363 1.00 20.77 O HETATM 1526 O HOH 10 4.329 -25.660 -2.797 1.00 38.15 O HETATM 1527 O HOH 11 6.032 -39.433 14.622 1.00 33.35 O HETATM 1528 O HOH 12 -10.473 -32.559 15.230 1.00 44.72 O HETATM 1529 O HOH 13 6.693 -8.918 18.043 1.00 35.75 O HETATM 1530 O HOH 14 -16.129 -32.527 16.187 1.00 33.71 O HETATM 1531 O HOH 15 -9.596 -31.773 2.181 1.00 24.30 O HETATM 1532 O HOH 16 -14.485 -11.921 11.010 1.00 28.43 O HETATM 1533 O HOH 17 -12.350 -7.802 18.087 1.00 27.53 O HETATM 1534 O HOH 18 7.508 -6.011 9.312 1.00 46.33 O HETATM 1535 O HOH 19 8.812 -2.754 11.184 1.00 35.48 O HETATM 1536 O HOH 20 3.755 -25.682 17.760 1.00 31.04 O HETATM 1537 O HOH 21 10.666 -37.945 1.966 1.00 44.53 O HETATM 1538 O HOH 22 7.013 -38.936 7.172 1.00 35.58 O HETATM 1539 N2 RUX A 23 3.944 -24.003 14.344 1.00 -0.31 N HETATM 1540 C3 RUX A 23 3.143 -22.945 14.118 1.00 0.12 C HETATM 1541 N RUX A 23 3.604 -21.869 13.493 1.00 -0.27 N HETATM 1542 C RUX A 23 2.807 -20.821 13.282 1.00 0.06 C HETATM 1543 N1 RUX A 23 1.523 -20.799 13.665 1.00 -0.31 N HETATM 1544 C1 RUX A 23 1.032 -21.919 14.238 1.00 0.02 C HETATM 1545 C2 RUX A 23 1.851 -22.965 14.525 1.00 0.03 C HETATM 1546 C7 RUX A 23 1.366 -24.066 15.162 1.00 -0.06 C HETATM 1547 C6 RUX A 23 0.062 -24.044 15.548 1.00 -0.01 C HETATM 1548 C5 RUX A 23 -0.748 -23.000 15.309 1.00 -0.06 C HETATM 1549 C4 RUX A 23 -0.319 -21.986 14.594 1.00 -0.05 C HETATM 1550 H5 RUX A 23 -1.006 -21.207 14.282 1.00 0.06 H HETATM 1551 N3 RUX A 23 -1.766 -25.131 16.581 1.00 -0.27 N HETATM 1552 C8 RUX A 23 -0.511 -25.203 16.233 1.00 0.07 C HETATM 1553 C12 RUX A 23 0.230 -26.320 16.503 1.00 -0.04 C HETATM 1554 C11 RUX A 23 -0.404 -27.364 17.157 1.00 -0.08 C HETATM 1555 C10 RUX A 23 -1.742 -27.234 17.507 1.00 -0.04 C HETATM 1556 C9 RUX A 23 -2.425 -26.074 17.208 1.00 0.05 C HETATM 1557 H9 RUX A 23 -3.466 -25.947 17.481 1.00 0.11 H HETATM 1558 H8 RUX A 23 -2.250 -28.045 18.016 1.00 0.05 H HETATM 1559 H7 RUX A 23 0.138 -28.273 17.393 1.00 0.04 H HETATM 1560 H6 RUX A 23 1.273 -26.386 16.216 1.00 0.06 H HETATM 1561 H10 RUX A 23 -2.277 -24.268 16.345 1.00 0.23 H HETATM 1562 C13 RUX A 23 -2.092 -22.415 17.623 1.00 0.09 C HETATM 1563 O11 RUX A 23 -1.690 -21.910 18.624 1.00 -0.36 O HETATM 1564 H11 RUX A 23 -3.158 -22.410 17.401 1.00 0.13 H HETATM 1565 H12 RUX A 23 -1.393 -22.881 16.930 1.00 0.13 H HETATM 1566 C17 RUX A 23 -4.332 -24.173 15.124 1.00 -0.05 C HETATM 1567 C16 RUX A 23 -4.777 -23.213 16.109 1.00 0.04 C HETATM 1568 C15 RUX A 23 -5.580 -23.581 17.303 1.00 0.26 C HETATM 1569 O RUX A 23 -5.782 -22.770 18.183 1.00 -0.36 O HETATM 1570 O1 RUX A 23 -6.157 -24.900 17.398 1.00 -0.23 O HETATM 1571 C21 RUX A 23 -6.854 -25.230 18.525 1.00 0.18 C HETATM 1572 C22 RUX A 23 -8.210 -25.003 18.644 1.00 0.12 C HETATM 1573 O2 RUX A 23 -8.950 -24.442 17.643 1.00 -0.33 O HETATM 1574 C23 RUX A 23 -9.005 -23.035 17.413 1.00 0.06 C HETATM 1575 H21 RUX A 23 -9.663 -22.829 16.556 1.00 0.06 H HETATM 1576 H22 RUX A 23 -7.994 -22.659 17.198 1.00 0.06 H HETATM 1577 H23 RUX A 23 -9.400 -22.532 18.308 1.00 0.06 H HETATM 1578 C24 RUX A 23 -8.880 -25.385 19.789 1.00 -0.05 C HETATM 1579 C25 RUX A 23 -8.191 -25.981 20.830 1.00 -0.09 C HETATM 1580 C26 RUX A 23 -6.829 -26.211 20.718 1.00 -0.05 C HETATM 1581 C27 RUX A 23 -6.182 -25.827 19.557 1.00 0.12 C HETATM 1582 O3 RUX A 23 -4.844 -26.025 19.424 1.00 -0.33 O HETATM 1583 C28 RUX A 23 -4.282 -27.229 19.932 1.00 0.06 C HETATM 1584 H27 RUX A 23 -3.198 -27.235 19.746 1.00 0.06 H HETATM 1585 H28 RUX A 23 -4.745 -28.091 19.428 1.00 0.06 H HETATM 1586 H29 RUX A 23 -4.469 -27.293 21.014 1.00 0.06 H HETATM 1587 H26 RUX A 23 -6.281 -26.683 21.525 1.00 0.04 H HETATM 1588 H25 RUX A 23 -8.717 -26.268 21.733 1.00 0.05 H HETATM 1589 H24 RUX A 23 -9.948 -25.218 19.872 1.00 0.04 H HETATM 1590 C18 RUX A 23 -4.352 -21.855 15.864 1.00 -0.07 C HETATM 1591 C19 RUX A 23 -3.574 -21.940 14.626 1.00 -0.07 C HETATM 1592 C20 RUX A 23 -3.551 -23.341 14.161 1.00 0.00 C HETATM 1593 H19 RUX A 23 -4.004 -23.407 13.161 1.00 0.07 H HETATM 1594 H20 RUX A 23 -2.512 -23.700 14.118 1.00 0.07 H HETATM 1595 H18 RUX A 23 -3.089 -21.102 14.127 1.00 0.06 H HETATM 1596 H17 RUX A 23 -4.562 -20.970 16.463 1.00 0.04 H HETATM 1597 H16 RUX A 23 -4.521 -25.245 15.092 1.00 0.07 H HETATM 1598 H4 RUX A 23 -1.756 -22.994 15.707 1.00 0.07 H HETATM 1599 H3 RUX A 23 1.995 -24.927 15.354 1.00 0.04 H HETATM 1600 C14 RUX A 23 3.372 -19.638 12.584 1.00 -0.01 C HETATM 1601 H13 RUX A 23 4.429 -19.825 12.343 1.00 0.04 H HETATM 1602 H14 RUX A 23 3.295 -18.756 13.236 1.00 0.04 H HETATM 1603 H15 RUX A 23 2.811 -19.458 11.655 1.00 0.04 H HETATM 1604 H1 RUX A 23 3.576 -24.833 14.830 1.00 0.18 H HETATM 1605 H2 RUX A 23 4.925 -23.982 14.031 1.00 0.18 H CONECT 1 2 6 7 8 CONECT 6 1 CONECT 7 1 CONECT 8 1 CONECT 1539 1540 1604 1605 CONECT 1540 1539 1541 1545 CONECT 1541 1540 1542 CONECT 1542 1541 1543 1600 CONECT 1543 1542 1544 CONECT 1544 1543 1545 1549 CONECT 1545 1540 1544 1546 CONECT 1546 1545 1547 1599 CONECT 1547 1546 1548 1552 CONECT 1548 0 1547 1549 1598 CONECT 1549 1544 1548 1550 CONECT 1550 1549 CONECT 1551 0 1552 1556 1561 CONECT 1552 1547 1551 1553 CONECT 1553 1552 1554 1560 CONECT 1554 1553 1555 1559 CONECT 1555 1554 1556 1558 CONECT 1556 1551 1555 1557 CONECT 1557 1556 CONECT 1558 1555 CONECT 1559 1554 CONECT 1560 1553 CONECT 1561 1551 CONECT 1562 0 1563 1564 1565 CONECT 1563 1562 CONECT 1564 1562 CONECT 1565 1562 CONECT 1566 0 1567 1592 1597 CONECT 1567 1566 1568 1590 CONECT 1568 1567 1569 1570 CONECT 1569 1568 CONECT 1570 1568 1571 CONECT 1571 1570 1572 1581 CONECT 1572 1571 1573 1578 CONECT 1573 1572 1574 CONECT 1574 1573 1575 1576 1577 CONECT 1575 1574 CONECT 1576 1574 CONECT 1577 1574 CONECT 1578 1572 1579 1589 CONECT 1579 1578 1580 1588 CONECT 1580 1579 1581 1587 CONECT 1581 1571 1580 1582 CONECT 1582 1581 1583 CONECT 1583 1582 1584 1585 1586 CONECT 1584 1583 CONECT 1585 1583 CONECT 1586 1583 CONECT 1587 1580 CONECT 1588 1579 CONECT 1589 1578 CONECT 1590 0 1567 1591 1596 CONECT 1591 0 1590 1592 1595 CONECT 1592 1566 1591 1593 1594 CONECT 1592 0 CONECT 1593 1592 CONECT 1594 1592 CONECT 1595 1591 CONECT 1596 1590 CONECT 1597 1566 CONECT 1598 1548 CONECT 1599 1546 CONECT 1600 1542 1601 1602 1603 CONECT 1601 1600 CONECT 1602 1600 CONECT 1603 1600 CONECT 1604 1539 CONECT 1605 1539 MASTER 0 0 0 0 0 0 0 0 1604 1 72 12 END
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PDBbind
182aa, >6EQ7_1|Chain... at 100%
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Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
3whw
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
repair enzyme 8-oxo-dGTPase (MTH1)
Ligand Name
RUX
EC.Number
E.C.3.6.1.55
Resolution
2.7(Å)
Affinity (Kd/Ki/IC50)
IC50=6nM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) Angew.Chem.Int.Ed.Engl. Vol. 53: pp. 305-309
Ligand Properties
Formula
C
2
9
H
3
4
N
4
O
5
Ru
Molecular Weight
619.674
Exact Mass
620.157
No. of atoms
73
No. of bonds
81
Polar Surface Area
125.66
LOGP Value
1.76 (
Computed with XLOGP3
)
4.60 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 9
No. of Rings: 9
Canonical SMILES
COc1cccc(c1OC(=O)C1=[CH]2[Ru]345([CH]1=[CH]3[CH2]24)([CH2]=O)[CH]1=C([C@@H]2[N@H]5CCCC2)C=c2c(=C1)nc(C)nc2N)OC
InChI String
InChI=1S/C14H18N4.C14H14O4.CH2O.Ru/c1-9-17-13-6-5-10(8-11(13)14(15)18-9)12-4-2-3-7-16-12;1-16-11-8-5-9-12(17-2)13(11)18-14(15)10-6-3-4-7-10;1-2;/h5-6,8,12,16H,2-4,7H2,1H3,(H2,15,17,18);3,5-9H,4H2,1-2H3;1H2;
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):
P36639
Entrez Gene ID
NCBI Entrez Gene ID:
4521
ASD
Information of known allosteric effects of PDB entries
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