Browse entries in the PDBbind-CN Database
HEADER 2MPS_COMPLEX COMPND 2MPS_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 107 ASN THR ASN MET SER VAL PRO THR ASP GLY ALA VAL THR SEQRES 2 A 107 THR SER GLN ILE PRO ALA SER GLU GLN GLU THR LEU VAL SEQRES 3 A 107 ARG PRO LYS PRO LEU LEU LEU LYS LEU LEU LYS SER VAL SEQRES 4 A 107 GLY ALA GLN LYS ASP THR TYR THR MET LYS GLU VAL LEU SEQRES 5 A 107 PHE TYR LEU GLY GLN TYR ILE MET THR LYS ARG LEU TYR SEQRES 6 A 107 ASP GLU LYS GLN GLN HIS ILE VAL TYR CYS SER ASN ASP SEQRES 7 A 107 LEU LEU GLY ASP LEU PHE GLY VAL PRO SER PHE SER VAL SEQRES 8 A 107 LYS GLU HIS ARG LYS ILE TYR THR MET ILE TYR ARG ASN SEQRES 9 A 107 LEU VAL VAL HET ASP A 108 234 ATOM 1 N ASN A 3 23.072 2.165 27.077 1.00 1.00 N ATOM 2 CA ASN A 3 24.349 2.865 27.010 1.00 64.21 C ATOM 3 C ASN A 3 25.455 1.867 26.816 1.00 1.42 C ATOM 4 O ASN A 3 25.387 0.739 27.319 1.00 73.22 O ATOM 5 CB ASN A 3 24.615 3.681 28.290 1.00 71.21 C ATOM 6 CG ASN A 3 23.614 4.800 28.513 1.00 24.41 C ATOM 7 OD1 ASN A 3 22.468 4.727 28.069 1.00 11.41 O ATOM 8 ND2 ASN A 3 24.015 5.822 29.225 1.00 41.45 N ATOM 9 HD22 ASN A 3 24.990 5.854 29.586 1.00 0.00 H ATOM 10 HD21 ASN A 3 23.359 6.602 29.430 1.00 0.00 H ATOM 11 HN3 ASN A 3 23.084 1.499 27.876 1.00 0.00 H ATOM 12 HN2 ASN A 3 22.918 1.642 26.191 1.00 0.00 H ATOM 13 HN1 ASN A 3 22.306 2.856 27.211 1.00 0.00 H ATOM 14 N THR A 4 26.433 2.240 26.058 1.00 21.23 N ATOM 15 CA THR A 4 27.586 1.437 25.836 1.00 20.42 C ATOM 16 C THR A 4 28.786 2.377 25.724 1.00 62.42 C ATOM 17 O THR A 4 28.923 3.119 24.736 1.00 2.41 O ATOM 18 CB THR A 4 27.441 0.602 24.535 1.00 43.05 C ATOM 19 OG1 THR A 4 26.187 -0.107 24.551 1.00 52.05 O ATOM 20 CG2 THR A 4 28.574 -0.409 24.409 1.00 0.45 C ATOM 21 HG1 THR A 4 26.161 -0.712 25.335 1.00 0.00 H ATOM 22 H THR A 4 26.375 3.167 25.590 1.00 0.00 H ATOM 23 N ASN A 5 29.607 2.413 26.750 1.00 20.55 N ATOM 24 CA ASN A 5 30.781 3.267 26.731 1.00 31.42 C ATOM 25 C ASN A 5 31.940 2.557 26.069 1.00 64.24 C ATOM 26 O ASN A 5 32.944 3.174 25.716 1.00 43.23 O ATOM 27 CB ASN A 5 31.155 3.830 28.134 1.00 31.43 C ATOM 28 CG ASN A 5 31.581 2.801 29.185 1.00 2.30 C ATOM 29 OD1 ASN A 5 32.170 1.763 28.889 1.00 54.43 O ATOM 30 ND2 ASN A 5 31.291 3.095 30.419 1.00 40.12 N ATOM 31 HD22 ASN A 5 30.792 3.981 30.639 1.00 0.00 H ATOM 32 HD21 ASN A 5 31.558 2.444 31.185 1.00 0.00 H ATOM 33 H ASN A 5 29.413 1.823 27.584 1.00 0.00 H ATOM 34 N MET A 6 31.806 1.250 25.913 1.00 50.32 N ATOM 35 CA MET A 6 32.777 0.466 25.183 1.00 55.35 C ATOM 36 C MET A 6 32.605 0.745 23.709 1.00 55.10 C ATOM 37 O MET A 6 31.683 0.230 23.066 1.00 33.22 O ATOM 38 CB MET A 6 32.622 -1.040 25.448 1.00 43.32 C ATOM 39 CG MET A 6 32.929 -1.477 26.872 1.00 31.30 C ATOM 40 SD MET A 6 32.628 -3.245 27.145 1.00 50.44 S ATOM 41 CE MET A 6 33.824 -3.991 26.032 1.00 54.43 C ATOM 42 H MET A 6 30.979 0.773 26.327 1.00 0.00 H ATOM 43 N SER A 7 33.416 1.618 23.201 1.00 73.11 N ATOM 44 CA SER A 7 33.373 1.978 21.824 1.00 53.24 C ATOM 45 C SER A 7 34.054 0.894 20.992 1.00 5.33 C ATOM 46 O SER A 7 35.290 0.823 20.916 1.00 12.05 O ATOM 47 CB SER A 7 34.049 3.333 21.653 1.00 51.30 C ATOM 48 OG SER A 7 33.513 4.260 22.604 1.00 14.32 O ATOM 49 HG SER A 7 33.677 3.923 23.520 1.00 0.00 H ATOM 50 H SER A 7 34.121 2.070 23.818 1.00 0.00 H ATOM 51 N VAL A 8 33.260 0.000 20.460 1.00 21.31 N ATOM 52 CA VAL A 8 33.763 -1.074 19.655 1.00 5.42 C ATOM 53 C VAL A 8 33.117 -1.073 18.287 1.00 40.44 C ATOM 54 O VAL A 8 31.920 -0.763 18.154 1.00 42.14 O ATOM 55 CB VAL A 8 33.590 -2.480 20.309 1.00 10.22 C ATOM 56 CG1 VAL A 8 34.477 -2.628 21.528 1.00 74.14 C ATOM 57 CG2 VAL A 8 32.133 -2.767 20.665 1.00 45.33 C ATOM 58 H VAL A 8 32.236 0.071 20.626 1.00 0.00 H ATOM 59 N PRO A 9 33.898 -1.364 17.256 1.00 74.40 N ATOM 60 CA PRO A 9 33.387 -1.489 15.902 1.00 52.31 C ATOM 61 C PRO A 9 32.358 -2.617 15.825 1.00 2.24 C ATOM 62 O PRO A 9 32.563 -3.710 16.390 1.00 32.11 O ATOM 63 CB PRO A 9 34.621 -1.861 15.063 1.00 13.22 C ATOM 64 CG PRO A 9 35.804 -1.523 15.905 1.00 22.03 C ATOM 65 CD PRO A 9 35.351 -1.578 17.334 1.00 41.32 C ATOM 66 N THR A 10 31.252 -2.364 15.179 1.00 55.24 N ATOM 67 CA THR A 10 30.258 -3.372 15.015 1.00 33.05 C ATOM 68 C THR A 10 30.615 -4.279 13.842 1.00 33.12 C ATOM 69 O THR A 10 30.187 -4.060 12.705 1.00 40.24 O ATOM 70 CB THR A 10 28.845 -2.771 14.878 1.00 53.43 C ATOM 71 OG1 THR A 10 28.850 -1.692 13.910 1.00 13.43 O ATOM 72 CG2 THR A 10 28.355 -2.250 16.220 1.00 1.43 C ATOM 73 HG1 THR A 10 29.141 -2.041 13.030 1.00 0.00 H ATOM 74 H THR A 10 31.095 -1.417 14.780 1.00 0.00 H ATOM 75 N ASP A 11 31.478 -5.235 14.124 1.00 22.24 N ATOM 76 CA ASP A 11 31.979 -6.153 13.129 1.00 52.52 C ATOM 77 C ASP A 11 31.005 -7.268 12.910 1.00 21.43 C ATOM 78 O ASP A 11 30.855 -8.174 13.758 1.00 1.43 O ATOM 79 CB ASP A 11 33.325 -6.730 13.540 1.00 60.33 C ATOM 80 CG ASP A 11 33.941 -7.602 12.461 1.00 32.54 C ATOM 81 OD1 ASP A 11 34.547 -7.052 11.520 1.00 11.52 O ATOM 82 OD2 ASP A 11 33.839 -8.854 12.536 1.00 72.40 O ATOM 83 H ASP A 11 31.812 -5.332 15.104 1.00 0.00 H ATOM 84 N GLY A 12 30.333 -7.197 11.825 1.00 24.21 N ATOM 85 CA GLY A 12 29.383 -8.176 11.478 1.00 13.41 C ATOM 86 C GLY A 12 29.119 -8.102 10.023 1.00 44.33 C ATOM 87 O GLY A 12 29.648 -7.208 9.346 1.00 44.55 O ATOM 88 H GLY A 12 30.492 -6.395 11.182 1.00 0.00 H ATOM 89 N ALA A 13 28.316 -8.991 9.529 1.00 25.35 N ATOM 90 CA ALA A 13 27.996 -9.010 8.137 1.00 53.32 C ATOM 91 C ALA A 13 26.925 -7.981 7.843 1.00 12.11 C ATOM 92 O ALA A 13 25.720 -8.269 7.859 1.00 52.51 O ATOM 93 CB ALA A 13 27.574 -10.399 7.681 1.00 34.21 C ATOM 94 H ALA A 13 27.896 -9.705 10.158 1.00 0.00 H ATOM 95 N VAL A 14 27.358 -6.774 7.686 1.00 54.25 N ATOM 96 CA VAL A 14 26.493 -5.690 7.358 1.00 44.45 C ATOM 97 C VAL A 14 26.751 -5.263 5.936 1.00 64.41 C ATOM 98 O VAL A 14 27.822 -4.746 5.595 1.00 53.45 O ATOM 99 CB VAL A 14 26.604 -4.493 8.361 1.00 44.03 C ATOM 100 CG1 VAL A 14 26.012 -4.881 9.706 1.00 13.21 C ATOM 101 CG2 VAL A 14 28.054 -4.052 8.554 1.00 42.41 C ATOM 102 H VAL A 14 28.374 -6.587 7.803 1.00 0.00 H ATOM 103 N THR A 15 25.822 -5.556 5.089 1.00 62.35 N ATOM 104 CA THR A 15 25.957 -5.233 3.714 1.00 70.21 C ATOM 105 C THR A 15 24.773 -4.426 3.229 1.00 24.34 C ATOM 106 O THR A 15 23.739 -4.979 2.862 1.00 4.22 O ATOM 107 CB THR A 15 26.166 -6.507 2.855 1.00 71.00 C ATOM 108 OG1 THR A 15 25.219 -7.518 3.236 1.00 53.52 O ATOM 109 CG2 THR A 15 27.572 -7.053 3.023 1.00 33.25 C ATOM 110 HG1 THR A 15 24.300 -7.177 3.096 1.00 0.00 H ATOM 111 H THR A 15 24.961 -6.036 5.420 1.00 0.00 H ATOM 112 N THR A 16 24.894 -3.129 3.293 1.00 34.01 N ATOM 113 CA THR A 16 23.851 -2.276 2.823 1.00 62.33 C ATOM 114 C THR A 16 24.211 -1.721 1.445 1.00 62.33 C ATOM 115 O THR A 16 23.592 -2.090 0.439 1.00 4.14 O ATOM 116 CB THR A 16 23.561 -1.130 3.814 1.00 32.31 C ATOM 117 OG1 THR A 16 23.317 -1.682 5.116 1.00 45.44 O ATOM 118 CG2 THR A 16 22.332 -0.349 3.379 1.00 52.43 C ATOM 119 HG1 THR A 16 23.131 -0.949 5.754 1.00 0.00 H ATOM 120 H THR A 16 25.760 -2.712 3.691 1.00 0.00 H ATOM 121 N SER A 17 25.237 -0.910 1.377 1.00 53.04 N ATOM 122 CA SER A 17 25.614 -0.302 0.127 1.00 52.10 C ATOM 123 C SER A 17 26.596 -1.171 -0.654 1.00 61.15 C ATOM 124 O SER A 17 26.547 -1.229 -1.888 1.00 12.35 O ATOM 125 CB SER A 17 26.199 1.083 0.379 1.00 13.42 C ATOM 126 OG SER A 17 25.279 1.893 1.106 1.00 72.44 O ATOM 127 HG SER A 17 25.677 2.786 1.259 1.00 0.00 H ATOM 128 H SER A 17 25.786 -0.703 2.236 1.00 0.00 H ATOM 129 N GLN A 18 27.459 -1.867 0.041 1.00 32.21 N ATOM 130 CA GLN A 18 28.474 -2.650 -0.624 1.00 74.22 C ATOM 131 C GLN A 18 28.404 -4.106 -0.232 1.00 44.22 C ATOM 132 O GLN A 18 27.701 -4.481 0.718 1.00 45.43 O ATOM 133 CB GLN A 18 29.866 -2.102 -0.313 1.00 3.15 C ATOM 134 CG GLN A 18 30.091 -0.677 -0.776 1.00 61.15 C ATOM 135 CD GLN A 18 31.470 -0.167 -0.438 1.00 34.22 C ATOM 136 OE1 GLN A 18 32.408 -0.296 -1.222 1.00 45.24 O ATOM 137 NE2 GLN A 18 31.607 0.421 0.709 1.00 0.13 N ATOM 138 HE22 GLN A 18 30.791 0.512 1.347 1.00 0.00 H ATOM 139 HE21 GLN A 18 32.533 0.802 0.991 1.00 0.00 H ATOM 140 H GLN A 18 27.414 -1.856 1.080 1.00 0.00 H ATOM 141 N ILE A 19 29.080 -4.903 -1.000 1.00 44.01 N ATOM 142 CA ILE A 19 29.275 -6.305 -0.757 1.00 23.43 C ATOM 143 C ILE A 19 30.785 -6.457 -0.616 1.00 41.50 C ATOM 144 O ILE A 19 31.522 -5.798 -1.361 1.00 14.42 O ATOM 145 CB ILE A 19 28.753 -7.157 -1.967 1.00 12.45 C ATOM 146 CG1 ILE A 19 27.255 -6.886 -2.206 1.00 22.44 C ATOM 147 CG2 ILE A 19 28.999 -8.654 -1.759 1.00 51.15 C ATOM 148 CD1 ILE A 19 26.667 -7.617 -3.398 1.00 62.31 C ATOM 149 H ILE A 19 29.513 -4.497 -1.854 1.00 0.00 H ATOM 150 N PRO A 20 31.269 -7.240 0.359 1.00 42.12 N ATOM 151 CA PRO A 20 32.704 -7.383 0.627 1.00 24.14 C ATOM 152 C PRO A 20 33.500 -7.780 -0.610 1.00 41.43 C ATOM 153 O PRO A 20 33.110 -8.697 -1.351 1.00 54.35 O ATOM 154 CB PRO A 20 32.784 -8.489 1.691 1.00 53.30 C ATOM 155 CG PRO A 20 31.426 -9.098 1.740 1.00 1.42 C ATOM 156 CD PRO A 20 30.469 -8.049 1.276 1.00 14.14 C ATOM 157 N ALA A 21 34.579 -7.065 -0.857 1.00 65.43 N ATOM 158 CA ALA A 21 35.445 -7.363 -1.971 1.00 14.44 C ATOM 159 C ALA A 21 36.239 -8.615 -1.660 1.00 3.11 C ATOM 160 O ALA A 21 37.297 -8.562 -1.028 1.00 3.25 O ATOM 161 CB ALA A 21 36.365 -6.187 -2.282 1.00 30.13 C ATOM 162 H ALA A 21 34.812 -6.266 -0.233 1.00 0.00 H ATOM 163 N SER A 22 35.676 -9.733 -2.009 1.00 30.10 N ATOM 164 CA SER A 22 36.266 -11.000 -1.746 1.00 45.52 C ATOM 165 C SER A 22 36.037 -11.926 -2.922 1.00 75.41 C ATOM 166 O SER A 22 34.892 -12.242 -3.278 1.00 42.35 O ATOM 167 CB SER A 22 35.638 -11.598 -0.494 1.00 50.13 C ATOM 168 OG SER A 22 35.731 -10.700 0.610 1.00 10.35 O ATOM 169 HG SER A 22 35.316 -11.115 1.407 1.00 0.00 H ATOM 170 H SER A 22 34.759 -9.700 -2.499 1.00 0.00 H ATOM 171 N GLU A 23 37.097 -12.310 -3.550 1.00 72.13 N ATOM 172 CA GLU A 23 37.035 -13.250 -4.624 1.00 51.30 C ATOM 173 C GLU A 23 37.548 -14.566 -4.120 1.00 35.14 C ATOM 174 O GLU A 23 38.348 -14.584 -3.177 1.00 1.53 O ATOM 175 CB GLU A 23 37.869 -12.761 -5.795 1.00 40.41 C ATOM 176 CG GLU A 23 37.347 -11.476 -6.398 1.00 65.24 C ATOM 177 CD GLU A 23 38.225 -10.948 -7.485 1.00 41.23 C ATOM 178 OE1 GLU A 23 38.277 -11.557 -8.572 1.00 64.50 O ATOM 179 OE2 GLU A 23 38.852 -9.889 -7.287 1.00 12.14 O ATOM 180 H GLU A 23 38.021 -11.925 -3.267 1.00 0.00 H ATOM 181 N GLN A 24 37.078 -15.658 -4.697 1.00 53.33 N ATOM 182 CA GLN A 24 37.545 -16.971 -4.299 1.00 25.11 C ATOM 183 C GLN A 24 39.022 -17.056 -4.598 1.00 21.45 C ATOM 184 O GLN A 24 39.443 -16.846 -5.760 1.00 14.43 O ATOM 185 CB GLN A 24 36.787 -18.085 -5.023 1.00 75.42 C ATOM 186 CG GLN A 24 35.297 -18.123 -4.737 1.00 1.02 C ATOM 187 CD GLN A 24 34.595 -19.200 -5.533 1.00 43.30 C ATOM 188 OE1 GLN A 24 34.137 -18.958 -6.651 1.00 22.24 O ATOM 189 NE2 GLN A 24 34.494 -20.378 -4.983 1.00 2.23 N ATOM 190 HE22 GLN A 24 34.893 -20.546 -4.037 1.00 0.00 H ATOM 191 HE21 GLN A 24 34.015 -21.149 -5.490 1.00 0.00 H ATOM 192 H GLN A 24 36.363 -15.574 -5.447 1.00 0.00 H ATOM 193 N GLU A 25 39.799 -17.294 -3.553 1.00 20.02 N ATOM 194 CA GLU A 25 41.238 -17.331 -3.630 1.00 11.33 C ATOM 195 C GLU A 25 41.683 -18.351 -4.642 1.00 22.14 C ATOM 196 O GLU A 25 41.467 -19.553 -4.478 1.00 34.32 O ATOM 197 CB GLU A 25 41.842 -17.605 -2.259 1.00 63.05 C ATOM 198 CG GLU A 25 41.450 -16.577 -1.218 1.00 74.12 C ATOM 199 CD GLU A 25 42.073 -16.830 0.125 1.00 42.43 C ATOM 200 OE1 GLU A 25 41.666 -17.795 0.820 1.00 41.50 O ATOM 201 OE2 GLU A 25 42.931 -16.048 0.541 1.00 53.42 O ATOM 202 H GLU A 25 39.349 -17.463 -2.631 1.00 0.00 H ATOM 203 N THR A 26 42.243 -17.852 -5.703 1.00 51.52 N ATOM 204 CA THR A 26 42.671 -18.643 -6.801 1.00 53.31 C ATOM 205 C THR A 26 43.879 -19.506 -6.432 1.00 53.35 C ATOM 206 O THR A 26 44.905 -18.999 -5.941 1.00 30.52 O ATOM 207 CB THR A 26 43.016 -17.711 -7.974 1.00 42.31 C ATOM 208 OG1 THR A 26 41.893 -16.835 -8.195 1.00 20.15 O ATOM 209 CG2 THR A 26 43.291 -18.497 -9.246 1.00 70.41 C ATOM 210 HG1 THR A 26 42.095 -16.225 -8.948 1.00 0.00 H ATOM 211 H THR A 26 42.385 -16.823 -5.750 1.00 0.00 H ATOM 212 N LEU A 27 43.712 -20.797 -6.598 1.00 5.11 N ATOM 213 CA LEU A 27 44.781 -21.741 -6.448 1.00 60.50 C ATOM 214 C LEU A 27 45.694 -21.559 -7.627 1.00 75.55 C ATOM 215 O LEU A 27 45.228 -21.455 -8.764 1.00 13.21 O ATOM 216 CB LEU A 27 44.225 -23.169 -6.422 1.00 70.13 C ATOM 217 CG LEU A 27 43.303 -23.492 -5.250 1.00 24.53 C ATOM 218 CD1 LEU A 27 42.635 -24.839 -5.438 1.00 0.21 C ATOM 219 CD2 LEU A 27 44.075 -23.483 -3.953 1.00 40.21 C ATOM 220 H LEU A 27 42.766 -21.150 -6.848 1.00 0.00 H ATOM 221 N VAL A 28 46.952 -21.526 -7.389 1.00 40.25 N ATOM 222 CA VAL A 28 47.884 -21.230 -8.434 1.00 11.42 C ATOM 223 C VAL A 28 48.505 -22.497 -8.991 1.00 51.22 C ATOM 224 O VAL A 28 48.583 -23.531 -8.311 1.00 23.41 O ATOM 225 CB VAL A 28 48.986 -20.244 -7.946 1.00 72.31 C ATOM 226 CG1 VAL A 28 48.352 -18.969 -7.401 1.00 1.12 C ATOM 227 CG2 VAL A 28 49.882 -20.872 -6.890 1.00 61.10 C ATOM 228 H VAL A 28 47.300 -21.716 -6.427 1.00 0.00 H ATOM 229 N ARG A 29 48.881 -22.420 -10.238 1.00 35.24 N ATOM 230 CA ARG A 29 49.486 -23.522 -10.941 1.00 74.24 C ATOM 231 C ARG A 29 50.990 -23.460 -10.781 1.00 40.32 C ATOM 232 O ARG A 29 51.599 -22.438 -11.078 1.00 20.51 O ATOM 233 CB ARG A 29 49.138 -23.474 -12.425 1.00 11.01 C ATOM 234 CG ARG A 29 47.655 -23.552 -12.743 1.00 63.52 C ATOM 235 CD ARG A 29 47.017 -24.794 -12.152 1.00 40.33 C ATOM 236 NE ARG A 29 47.709 -26.024 -12.545 1.00 65.21 N ATOM 237 CZ ARG A 29 47.390 -27.246 -12.106 1.00 15.23 C ATOM 238 NH1 ARG A 29 46.241 -27.450 -11.471 1.00 52.24 N ATOM 239 NH2 ARG A 29 48.188 -28.264 -12.355 1.00 32.15 N ATOM 240 HE ARG A 29 48.503 -25.941 -13.211 1.00 0.00 H ATOM 241 HH12 ARG A 29 45.997 -28.402 -11.131 1.00 0.00 H ATOM 242 HH11 ARG A 29 45.586 -26.658 -11.314 1.00 0.00 H ATOM 243 HH22 ARG A 29 47.940 -29.215 -12.014 1.00 0.00 H ATOM 244 HH21 ARG A 29 49.066 -28.117 -12.893 1.00 0.00 H ATOM 245 H ARG A 29 48.738 -21.524 -10.746 1.00 0.00 H ATOM 246 N PRO A 30 51.603 -24.521 -10.293 1.00 1.41 N ATOM 247 CA PRO A 30 53.026 -24.552 -10.080 1.00 43.14 C ATOM 248 C PRO A 30 53.820 -25.152 -11.255 1.00 24.23 C ATOM 249 O PRO A 30 53.272 -25.528 -12.306 1.00 23.12 O ATOM 250 CB PRO A 30 53.141 -25.461 -8.864 1.00 54.02 C ATOM 251 CG PRO A 30 52.023 -26.452 -9.026 1.00 53.23 C ATOM 252 CD PRO A 30 50.963 -25.787 -9.870 1.00 55.33 C ATOM 253 N LYS A 31 55.111 -25.219 -11.050 1.00 71.41 N ATOM 254 CA LYS A 31 56.049 -25.846 -11.950 1.00 13.12 C ATOM 255 C LYS A 31 56.771 -26.884 -11.100 1.00 60.43 C ATOM 256 O LYS A 31 56.690 -26.787 -9.864 1.00 12.54 O ATOM 257 CB LYS A 31 57.071 -24.811 -12.492 1.00 45.42 C ATOM 258 CG LYS A 31 56.471 -23.640 -13.268 1.00 33.03 C ATOM 259 CD LYS A 31 57.568 -22.712 -13.785 1.00 44.22 C ATOM 260 CE LYS A 31 57.005 -21.504 -14.538 1.00 72.11 C ATOM 261 NZ LYS A 31 56.267 -21.878 -15.767 1.00 53.45 N ATOM 262 HZ1 LYS A 31 56.906 -22.383 -16.413 1.00 0.00 H ATOM 263 HZ2 LYS A 31 55.468 -22.494 -15.516 1.00 0.00 H ATOM 264 HZ3 LYS A 31 55.911 -21.018 -16.231 1.00 0.00 H ATOM 265 H LYS A 31 55.486 -24.791 -10.179 1.00 0.00 H ATOM 266 N PRO A 32 57.486 -27.873 -11.694 1.00 4.31 N ATOM 267 CA PRO A 32 58.234 -28.898 -10.926 1.00 5.12 C ATOM 268 C PRO A 32 59.200 -28.260 -9.933 1.00 74.20 C ATOM 269 O PRO A 32 59.401 -28.755 -8.831 1.00 50.13 O ATOM 270 CB PRO A 32 59.016 -29.660 -12.013 1.00 54.05 C ATOM 271 CG PRO A 32 58.956 -28.776 -13.211 1.00 52.24 C ATOM 272 CD PRO A 32 57.617 -28.117 -13.139 1.00 71.25 C ATOM 273 N LEU A 33 59.745 -27.126 -10.329 1.00 43.22 N ATOM 274 CA LEU A 33 60.671 -26.368 -9.519 1.00 61.34 C ATOM 275 C LEU A 33 59.975 -25.869 -8.234 1.00 33.42 C ATOM 276 O LEU A 33 60.503 -26.010 -7.121 1.00 21.42 O ATOM 277 CB LEU A 33 61.217 -25.205 -10.352 1.00 61.22 C ATOM 278 CG LEU A 33 61.864 -25.616 -11.690 1.00 51.04 C ATOM 279 CD1 LEU A 33 62.279 -24.405 -12.501 1.00 51.51 C ATOM 280 CD2 LEU A 33 63.058 -26.532 -11.453 1.00 21.44 C ATOM 281 H LEU A 33 59.496 -26.760 -11.270 1.00 0.00 H ATOM 282 N LEU A 34 58.767 -25.349 -8.389 1.00 3.45 N ATOM 283 CA LEU A 34 57.995 -24.896 -7.243 1.00 64.14 C ATOM 284 C LEU A 34 57.580 -26.089 -6.414 1.00 22.24 C ATOM 285 O LEU A 34 57.768 -26.104 -5.212 1.00 75.12 O ATOM 286 CB LEU A 34 56.748 -24.052 -7.631 1.00 35.35 C ATOM 287 CG LEU A 34 56.988 -22.626 -8.180 1.00 62.21 C ATOM 288 CD1 LEU A 34 57.636 -22.640 -9.546 1.00 72.03 C ATOM 289 CD2 LEU A 34 55.694 -21.835 -8.229 1.00 52.54 C ATOM 290 H LEU A 34 58.365 -25.263 -9.344 1.00 0.00 H ATOM 291 N LEU A 35 57.079 -27.122 -7.081 1.00 65.12 N ATOM 292 CA LEU A 35 56.634 -28.330 -6.404 1.00 5.32 C ATOM 293 C LEU A 35 57.723 -28.983 -5.585 1.00 54.41 C ATOM 294 O LEU A 35 57.450 -29.499 -4.498 1.00 53.44 O ATOM 295 CB LEU A 35 56.033 -29.333 -7.370 1.00 2.42 C ATOM 296 CG LEU A 35 54.681 -28.967 -7.957 1.00 12.12 C ATOM 297 CD1 LEU A 35 54.239 -30.046 -8.898 1.00 24.24 C ATOM 298 CD2 LEU A 35 53.643 -28.786 -6.853 1.00 71.40 C ATOM 299 H LEU A 35 57.003 -27.066 -8.117 1.00 0.00 H ATOM 300 N LYS A 36 58.956 -28.965 -6.082 1.00 42.34 N ATOM 301 CA LYS A 36 60.039 -29.549 -5.335 1.00 34.14 C ATOM 302 C LYS A 36 60.338 -28.771 -4.081 1.00 62.12 C ATOM 303 O LYS A 36 60.647 -29.356 -3.053 1.00 31.42 O ATOM 304 CB LYS A 36 61.291 -29.830 -6.183 1.00 22.41 C ATOM 305 CG LYS A 36 62.047 -28.660 -6.757 1.00 43.13 C ATOM 306 CD LYS A 36 62.936 -27.943 -5.730 1.00 75.31 C ATOM 307 CE LYS A 36 63.670 -26.750 -6.331 1.00 21.21 C ATOM 308 NZ LYS A 36 64.675 -27.149 -7.343 1.00 23.02 N ATOM 309 HZ1 LYS A 36 65.383 -27.770 -6.901 1.00 0.00 H ATOM 310 HZ2 LYS A 36 64.202 -27.657 -8.118 1.00 0.00 H ATOM 311 HZ3 LYS A 36 65.143 -26.300 -7.718 1.00 0.00 H ATOM 312 H LYS A 36 59.138 -28.530 -7.009 1.00 0.00 H ATOM 313 N LEU A 37 60.173 -27.452 -4.132 1.00 21.34 N ATOM 314 CA LEU A 37 60.461 -26.664 -2.946 1.00 4.13 C ATOM 315 C LEU A 37 59.315 -26.814 -1.953 1.00 55.22 C ATOM 316 O LEU A 37 59.536 -27.025 -0.774 1.00 44.31 O ATOM 317 CB LEU A 37 60.818 -25.163 -3.268 1.00 20.40 C ATOM 318 CG LEU A 37 59.710 -24.183 -3.754 1.00 70.33 C ATOM 319 CD1 LEU A 37 58.846 -23.655 -2.593 1.00 0.31 C ATOM 320 CD2 LEU A 37 60.329 -23.025 -4.523 1.00 24.22 C ATOM 321 H LEU A 37 59.844 -26.993 -5.005 1.00 0.00 H ATOM 322 N LEU A 38 58.098 -26.798 -2.480 1.00 2.01 N ATOM 323 CA LEU A 38 56.882 -26.887 -1.688 1.00 62.52 C ATOM 324 C LEU A 38 56.800 -28.208 -0.951 1.00 61.11 C ATOM 325 O LEU A 38 56.679 -28.252 0.277 1.00 21.21 O ATOM 326 CB LEU A 38 55.656 -26.754 -2.592 1.00 42.14 C ATOM 327 CG LEU A 38 55.501 -25.449 -3.366 1.00 23.53 C ATOM 328 CD1 LEU A 38 54.390 -25.587 -4.372 1.00 63.33 C ATOM 329 CD2 LEU A 38 55.215 -24.286 -2.434 1.00 34.23 C ATOM 330 H LEU A 38 58.009 -26.718 -3.513 1.00 0.00 H ATOM 331 N LYS A 39 56.918 -29.291 -1.680 1.00 4.41 N ATOM 332 CA LYS A 39 56.721 -30.589 -1.091 1.00 72.50 C ATOM 333 C LYS A 39 57.874 -30.957 -0.177 1.00 71.11 C ATOM 334 O LYS A 39 57.705 -31.746 0.754 1.00 23.23 O ATOM 335 CB LYS A 39 56.448 -31.660 -2.148 1.00 34.33 C ATOM 336 CG LYS A 39 55.154 -31.451 -2.933 1.00 51.34 C ATOM 337 CD LYS A 39 54.942 -32.573 -3.941 1.00 50.31 C ATOM 338 CE LYS A 39 53.635 -32.426 -4.728 1.00 14.03 C ATOM 339 NZ LYS A 39 52.425 -32.531 -3.878 1.00 31.25 N ATOM 340 HZ1 LYS A 39 52.409 -33.461 -3.413 1.00 0.00 H ATOM 341 HZ2 LYS A 39 52.443 -31.782 -3.157 1.00 0.00 H ATOM 342 HZ3 LYS A 39 51.577 -32.423 -4.470 1.00 0.00 H ATOM 343 H LYS A 39 57.155 -29.212 -2.689 1.00 0.00 H ATOM 344 N SER A 40 59.026 -30.335 -0.388 1.00 51.14 N ATOM 345 CA SER A 40 60.155 -30.579 0.474 1.00 42.10 C ATOM 346 C SER A 40 60.093 -29.725 1.758 1.00 14.45 C ATOM 347 O SER A 40 60.910 -29.899 2.659 1.00 42.43 O ATOM 348 CB SER A 40 61.465 -30.349 -0.263 1.00 12.23 C ATOM 349 OG SER A 40 61.567 -31.205 -1.398 1.00 61.15 O ATOM 350 HG SER A 40 60.816 -31.021 -2.017 1.00 0.00 H ATOM 351 H SER A 40 59.115 -29.667 -1.180 1.00 0.00 H ATOM 352 N VAL A 41 59.146 -28.796 1.838 1.00 11.22 N ATOM 353 CA VAL A 41 59.001 -27.985 3.046 1.00 71.41 C ATOM 354 C VAL A 41 57.702 -28.303 3.781 1.00 64.32 C ATOM 355 O VAL A 41 57.299 -27.597 4.711 1.00 51.12 O ATOM 356 CB VAL A 41 59.128 -26.458 2.788 1.00 30.34 C ATOM 357 CG1 VAL A 41 60.511 -26.107 2.258 1.00 44.32 C ATOM 358 CG2 VAL A 41 58.047 -25.952 1.848 1.00 74.11 C ATOM 359 H VAL A 41 58.503 -28.645 1.035 1.00 0.00 H ATOM 360 N GLY A 42 57.055 -29.372 3.368 1.00 13.41 N ATOM 361 CA GLY A 42 55.878 -29.817 4.074 1.00 34.34 C ATOM 362 C GLY A 42 54.570 -29.567 3.354 1.00 74.23 C ATOM 363 O GLY A 42 53.515 -29.574 3.987 1.00 22.34 O ATOM 364 H GLY A 42 57.391 -29.895 2.534 1.00 0.00 H ATOM 365 N ALA A 43 54.609 -29.327 2.052 1.00 52.43 N ATOM 366 CA ALA A 43 53.370 -29.126 1.318 1.00 31.35 C ATOM 367 C ALA A 43 52.781 -30.445 0.913 1.00 13.11 C ATOM 368 O ALA A 43 53.457 -31.294 0.325 1.00 2.23 O ATOM 369 CB ALA A 43 53.549 -28.232 0.107 1.00 2.41 C ATOM 370 H ALA A 43 55.522 -29.282 1.557 1.00 0.00 H ATOM 371 N GLN A 44 51.541 -30.607 1.241 1.00 11.11 N ATOM 372 CA GLN A 44 50.788 -31.803 0.970 1.00 14.10 C ATOM 373 C GLN A 44 49.936 -31.593 -0.259 1.00 41.31 C ATOM 374 O GLN A 44 49.462 -32.542 -0.889 1.00 14.35 O ATOM 375 CB GLN A 44 49.912 -32.074 2.173 1.00 34.11 C ATOM 376 CG GLN A 44 50.724 -32.232 3.438 1.00 12.52 C ATOM 377 CD GLN A 44 51.506 -33.522 3.452 1.00 43.54 C ATOM 378 OE1 GLN A 44 52.640 -33.591 2.966 1.00 52.22 O ATOM 379 NE2 GLN A 44 50.936 -34.534 4.028 1.00 5.12 N ATOM 380 HE22 GLN A 44 49.980 -34.436 4.425 1.00 0.00 H ATOM 381 HE21 GLN A 44 51.435 -35.444 4.093 1.00 0.00 H ATOM 382 H GLN A 44 51.059 -29.826 1.730 1.00 0.00 H ATOM 383 N LYS A 45 49.763 -30.348 -0.599 1.00 34.22 N ATOM 384 CA LYS A 45 48.975 -29.956 -1.708 1.00 1.22 C ATOM 385 C LYS A 45 49.760 -29.921 -2.995 1.00 34.45 C ATOM 386 O LYS A 45 51.009 -29.986 -3.012 1.00 73.42 O ATOM 387 CB LYS A 45 48.377 -28.583 -1.461 1.00 41.14 C ATOM 388 CG LYS A 45 47.260 -28.558 -0.456 1.00 41.43 C ATOM 389 CD LYS A 45 46.727 -27.159 -0.300 1.00 52.41 C ATOM 390 CE LYS A 45 45.460 -27.165 0.487 1.00 2.42 C ATOM 391 NZ LYS A 45 44.897 -25.818 0.638 1.00 21.35 N ATOM 392 HZ1 LYS A 45 45.582 -25.210 1.131 1.00 0.00 H ATOM 393 HZ2 LYS A 45 44.693 -25.421 -0.302 1.00 0.00 H ATOM 394 HZ3 LYS A 45 44.018 -25.871 1.191 1.00 0.00 H ATOM 395 H LYS A 45 50.224 -29.609 -0.031 1.00 0.00 H ATOM 396 N ASP A 46 49.013 -29.886 -4.060 1.00 71.23 N ATOM 397 CA ASP A 46 49.516 -29.678 -5.393 1.00 33.11 C ATOM 398 C ASP A 46 48.899 -28.412 -5.938 1.00 43.41 C ATOM 399 O ASP A 46 49.271 -27.919 -6.997 1.00 45.42 O ATOM 400 CB ASP A 46 49.216 -30.870 -6.306 1.00 22.43 C ATOM 401 CG ASP A 46 50.119 -32.050 -6.043 1.00 54.13 C ATOM 402 OD1 ASP A 46 49.968 -32.736 -5.004 1.00 72.22 O ATOM 403 OD2 ASP A 46 51.007 -32.316 -6.861 1.00 45.24 O ATOM 404 H ASP A 46 47.988 -30.016 -3.941 1.00 0.00 H ATOM 405 N THR A 47 47.956 -27.873 -5.187 1.00 73.34 N ATOM 406 CA THR A 47 47.329 -26.622 -5.521 1.00 64.41 C ATOM 407 C THR A 47 47.218 -25.802 -4.286 1.00 71.43 C ATOM 408 O THR A 47 46.863 -26.312 -3.240 1.00 40.44 O ATOM 409 CB THR A 47 45.966 -26.761 -6.209 1.00 20.33 C ATOM 410 OG1 THR A 47 45.295 -27.978 -5.807 1.00 44.41 O ATOM 411 CG2 THR A 47 46.094 -26.673 -7.727 1.00 54.35 C ATOM 412 HG1 THR A 47 44.420 -28.039 -6.267 1.00 0.00 H ATOM 413 H THR A 47 47.656 -28.370 -4.324 1.00 0.00 H ATOM 414 N TYR A 48 47.537 -24.555 -4.393 1.00 21.32 N ATOM 415 CA TYR A 48 47.686 -23.731 -3.240 1.00 72.11 C ATOM 416 C TYR A 48 47.417 -22.282 -3.592 1.00 63.32 C ATOM 417 O TYR A 48 47.624 -21.874 -4.737 1.00 44.22 O ATOM 418 CB TYR A 48 49.121 -23.942 -2.676 1.00 30.34 C ATOM 419 CG TYR A 48 50.268 -23.668 -3.677 1.00 40.51 C ATOM 420 CD1 TYR A 48 50.401 -24.420 -4.847 1.00 21.34 C ATOM 421 CD2 TYR A 48 51.193 -22.661 -3.459 1.00 63.43 C ATOM 422 CE1 TYR A 48 51.395 -24.182 -5.751 1.00 2.02 C ATOM 423 CE2 TYR A 48 52.206 -22.416 -4.378 1.00 12.51 C ATOM 424 CZ TYR A 48 52.295 -23.180 -5.519 1.00 2.34 C ATOM 425 OH TYR A 48 53.285 -22.935 -6.435 1.00 72.12 O ATOM 426 HH TYR A 48 53.201 -23.572 -7.188 1.00 0.00 H ATOM 427 H TYR A 48 47.688 -24.145 -5.337 1.00 0.00 H ATOM 428 N THR A 49 46.907 -21.533 -2.647 1.00 4.35 N ATOM 429 CA THR A 49 46.613 -20.134 -2.851 1.00 1.34 C ATOM 430 C THR A 49 47.845 -19.288 -2.566 1.00 15.00 C ATOM 431 O THR A 49 48.868 -19.804 -2.114 1.00 52.25 O ATOM 432 CB THR A 49 45.464 -19.663 -1.935 1.00 51.02 C ATOM 433 OG1 THR A 49 45.788 -19.943 -0.565 1.00 64.22 O ATOM 434 CG2 THR A 49 44.162 -20.343 -2.293 1.00 61.52 C ATOM 435 HG1 THR A 49 45.920 -20.918 -0.451 1.00 0.00 H ATOM 436 H THR A 49 46.707 -21.959 -1.720 1.00 0.00 H ATOM 437 N MET A 50 47.727 -17.986 -2.796 1.00 21.14 N ATOM 438 CA MET A 50 48.829 -17.038 -2.568 1.00 1.43 C ATOM 439 C MET A 50 49.339 -17.064 -1.127 1.00 72.53 C ATOM 440 O MET A 50 50.539 -16.961 -0.885 1.00 74.21 O ATOM 441 CB MET A 50 48.443 -15.618 -2.969 1.00 22.31 C ATOM 442 CG MET A 50 48.156 -15.454 -4.453 1.00 4.50 C ATOM 443 SD MET A 50 48.969 -14.013 -5.147 1.00 33.11 S ATOM 444 CE MET A 50 50.682 -14.481 -4.888 1.00 73.31 C ATOM 445 H MET A 50 46.820 -17.622 -3.151 1.00 0.00 H ATOM 446 N LYS A 51 48.426 -17.241 -0.191 1.00 14.32 N ATOM 447 CA LYS A 51 48.755 -17.336 1.243 1.00 64.44 C ATOM 448 C LYS A 51 49.624 -18.534 1.512 1.00 30.11 C ATOM 449 O LYS A 51 50.576 -18.484 2.281 1.00 14.04 O ATOM 450 CB LYS A 51 47.478 -17.475 2.048 1.00 41.10 C ATOM 451 CG LYS A 51 46.673 -16.223 2.107 1.00 73.21 C ATOM 452 CD LYS A 51 45.324 -16.459 2.726 1.00 42.42 C ATOM 453 CE LYS A 51 44.612 -15.150 2.930 1.00 70.32 C ATOM 454 NZ LYS A 51 43.189 -15.328 3.201 1.00 25.31 N ATOM 455 HZ1 LYS A 51 42.743 -15.816 2.398 1.00 0.00 H ATOM 456 HZ2 LYS A 51 43.070 -15.897 4.063 1.00 0.00 H ATOM 457 HZ3 LYS A 51 42.744 -14.398 3.334 1.00 0.00 H ATOM 458 H LYS A 51 47.429 -17.317 -0.478 1.00 0.00 H ATOM 459 N GLU A 52 49.308 -19.589 0.839 1.00 55.54 N ATOM 460 CA GLU A 52 49.982 -20.837 1.003 1.00 75.23 C ATOM 461 C GLU A 52 51.342 -20.792 0.341 1.00 14.34 C ATOM 462 O GLU A 52 52.274 -21.457 0.786 1.00 34.14 O ATOM 463 CB GLU A 52 49.100 -21.934 0.477 1.00 51.14 C ATOM 464 CG GLU A 52 47.768 -21.945 1.195 1.00 60.21 C ATOM 465 CD GLU A 52 46.806 -22.925 0.646 1.00 40.45 C ATOM 466 OE1 GLU A 52 46.069 -22.574 -0.308 1.00 4.25 O ATOM 467 OE2 GLU A 52 46.746 -24.047 1.155 1.00 34.40 O ATOM 468 H GLU A 52 48.532 -19.528 0.150 1.00 0.00 H ATOM 469 N VAL A 53 51.470 -19.968 -0.702 1.00 43.32 N ATOM 470 CA VAL A 53 52.770 -19.729 -1.311 1.00 51.12 C ATOM 471 C VAL A 53 53.617 -19.052 -0.272 1.00 21.10 C ATOM 472 O VAL A 53 54.680 -19.494 0.010 1.00 11.23 O ATOM 473 CB VAL A 53 52.712 -18.790 -2.534 1.00 30.31 C ATOM 474 CG1 VAL A 53 54.034 -18.802 -3.257 1.00 1.34 C ATOM 475 CG2 VAL A 53 51.582 -19.136 -3.468 1.00 10.42 C ATOM 476 H VAL A 53 50.629 -19.490 -1.084 1.00 0.00 H ATOM 477 N LEU A 54 53.086 -18.002 0.328 1.00 70.30 N ATOM 478 CA LEU A 54 53.789 -17.272 1.385 1.00 2.43 C ATOM 479 C LEU A 54 54.217 -18.232 2.486 1.00 14.03 C ATOM 480 O LEU A 54 55.350 -18.211 2.939 1.00 21.52 O ATOM 481 CB LEU A 54 52.904 -16.178 1.998 1.00 11.33 C ATOM 482 CG LEU A 54 52.310 -15.147 1.043 1.00 21.01 C ATOM 483 CD1 LEU A 54 51.519 -14.106 1.806 1.00 70.35 C ATOM 484 CD2 LEU A 54 53.385 -14.512 0.174 1.00 72.44 C ATOM 485 H LEU A 54 52.139 -17.684 0.041 1.00 0.00 H ATOM 486 N PHE A 55 53.332 -19.120 2.845 1.00 3.44 N ATOM 487 CA PHE A 55 53.612 -20.058 3.896 1.00 31.34 C ATOM 488 C PHE A 55 54.741 -21.026 3.492 1.00 34.30 C ATOM 489 O PHE A 55 55.793 -21.052 4.122 1.00 13.01 O ATOM 490 CB PHE A 55 52.334 -20.813 4.306 1.00 43.03 C ATOM 491 CG PHE A 55 52.519 -21.780 5.445 1.00 50.44 C ATOM 492 CD1 PHE A 55 52.544 -21.332 6.755 1.00 13.12 C ATOM 493 CD2 PHE A 55 52.655 -23.136 5.205 1.00 43.53 C ATOM 494 CE1 PHE A 55 52.704 -22.219 7.799 1.00 72.04 C ATOM 495 CE2 PHE A 55 52.816 -24.026 6.243 1.00 44.21 C ATOM 496 CZ PHE A 55 52.841 -23.568 7.540 1.00 42.14 C ATOM 497 H PHE A 55 52.411 -19.149 2.364 1.00 0.00 H ATOM 498 N TYR A 56 54.539 -21.758 2.421 1.00 63.30 N ATOM 499 CA TYR A 56 55.481 -22.783 1.998 1.00 1.22 C ATOM 500 C TYR A 56 56.726 -22.234 1.338 1.00 62.54 C ATOM 501 O TYR A 56 57.824 -22.713 1.603 1.00 21.03 O ATOM 502 CB TYR A 56 54.816 -23.805 1.094 1.00 51.34 C ATOM 503 CG TYR A 56 53.779 -24.619 1.795 1.00 64.03 C ATOM 504 CD1 TYR A 56 54.155 -25.567 2.713 1.00 1.33 C ATOM 505 CD2 TYR A 56 52.430 -24.440 1.545 1.00 33.42 C ATOM 506 CE1 TYR A 56 53.225 -26.320 3.373 1.00 50.53 C ATOM 507 CE2 TYR A 56 51.481 -25.191 2.202 1.00 32.12 C ATOM 508 CZ TYR A 56 51.887 -26.133 3.119 1.00 61.21 C ATOM 509 OH TYR A 56 50.954 -26.895 3.782 1.00 44.45 O ATOM 510 HH TYR A 56 51.415 -27.517 4.399 1.00 0.00 H ATOM 511 H TYR A 56 53.679 -21.600 1.858 1.00 0.00 H ATOM 512 N LEU A 57 56.579 -21.223 0.506 1.00 33.41 N ATOM 513 CA LEU A 57 57.712 -20.669 -0.191 1.00 40.31 C ATOM 514 C LEU A 57 58.625 -19.998 0.834 1.00 40.54 C ATOM 515 O LEU A 57 59.849 -20.061 0.737 1.00 5.14 O ATOM 516 CB LEU A 57 57.246 -19.696 -1.304 1.00 53.03 C ATOM 517 CG LEU A 57 58.225 -19.415 -2.454 1.00 24.54 C ATOM 518 CD1 LEU A 57 57.494 -18.815 -3.632 1.00 53.32 C ATOM 519 CD2 LEU A 57 59.318 -18.476 -2.032 1.00 3.30 C ATOM 520 H LEU A 57 55.633 -20.820 0.350 1.00 0.00 H ATOM 521 N GLY A 58 58.000 -19.444 1.870 1.00 34.05 N ATOM 522 CA GLY A 58 58.729 -18.807 2.943 1.00 74.30 C ATOM 523 C GLY A 58 59.553 -19.799 3.723 1.00 10.41 C ATOM 524 O GLY A 58 60.659 -19.477 4.173 1.00 32.52 O ATOM 525 H GLY A 58 56.961 -19.470 1.908 1.00 0.00 H ATOM 526 N GLN A 59 59.028 -21.025 3.859 1.00 63.23 N ATOM 527 CA GLN A 59 59.740 -22.102 4.551 1.00 64.13 C ATOM 528 C GLN A 59 61.059 -22.355 3.848 1.00 12.12 C ATOM 529 O GLN A 59 62.096 -22.449 4.484 1.00 60.00 O ATOM 530 CB GLN A 59 58.943 -23.414 4.535 1.00 61.45 C ATOM 531 CG GLN A 59 57.530 -23.326 5.057 1.00 71.21 C ATOM 532 CD GLN A 59 57.433 -22.884 6.494 1.00 24.51 C ATOM 533 OE1 GLN A 59 58.313 -23.151 7.321 1.00 74.24 O ATOM 534 NE2 GLN A 59 56.385 -22.192 6.797 1.00 73.55 N ATOM 535 HE22 GLN A 59 55.668 -21.989 6.071 1.00 0.00 H ATOM 536 HE21 GLN A 59 56.258 -21.837 7.766 1.00 0.00 H ATOM 537 H GLN A 59 58.087 -21.217 3.461 1.00 0.00 H ATOM 538 N TYR A 60 61.000 -22.412 2.519 1.00 52.35 N ATOM 539 CA TYR A 60 62.162 -22.686 1.686 1.00 12.25 C ATOM 540 C TYR A 60 63.239 -21.611 1.845 1.00 54.12 C ATOM 541 O TYR A 60 64.413 -21.918 1.993 1.00 53.15 O ATOM 542 CB TYR A 60 61.746 -22.822 0.209 1.00 33.44 C ATOM 543 CG TYR A 60 62.895 -23.127 -0.738 1.00 22.14 C ATOM 544 CD1 TYR A 60 63.467 -24.390 -0.775 1.00 22.44 C ATOM 545 CD2 TYR A 60 63.414 -22.147 -1.582 1.00 3.25 C ATOM 546 CE1 TYR A 60 64.516 -24.673 -1.622 1.00 63.13 C ATOM 547 CE2 TYR A 60 64.469 -22.423 -2.433 1.00 41.23 C ATOM 548 CZ TYR A 60 65.015 -23.690 -2.450 1.00 64.01 C ATOM 549 OH TYR A 60 66.078 -23.977 -3.292 1.00 62.05 O ATOM 550 HH TYR A 60 66.843 -23.390 -3.068 1.00 0.00 H ATOM 551 H TYR A 60 60.083 -22.254 2.055 1.00 0.00 H ATOM 552 N ILE A 61 62.824 -20.371 1.880 1.00 22.33 N ATOM 553 CA ILE A 61 63.754 -19.249 1.950 1.00 54.32 C ATOM 554 C ILE A 61 64.391 -19.229 3.333 1.00 22.41 C ATOM 555 O ILE A 61 65.590 -18.947 3.483 1.00 45.34 O ATOM 556 CB ILE A 61 63.025 -17.907 1.710 1.00 71.30 C ATOM 557 CG1 ILE A 61 62.161 -17.990 0.457 1.00 3.12 C ATOM 558 CG2 ILE A 61 64.038 -16.757 1.545 1.00 71.24 C ATOM 559 CD1 ILE A 61 61.346 -16.746 0.183 1.00 12.42 C ATOM 560 H ILE A 61 61.802 -20.179 1.857 1.00 0.00 H ATOM 561 N MET A 62 63.580 -19.563 4.325 1.00 72.44 N ATOM 562 CA MET A 62 64.008 -19.641 5.712 1.00 41.23 C ATOM 563 C MET A 62 64.978 -20.771 5.939 1.00 61.21 C ATOM 564 O MET A 62 66.075 -20.562 6.410 1.00 12.42 O ATOM 565 CB MET A 62 62.813 -19.837 6.655 1.00 32.32 C ATOM 566 CG MET A 62 62.240 -18.586 7.274 1.00 13.52 C ATOM 567 SD MET A 62 63.404 -17.814 8.415 1.00 44.31 S ATOM 568 CE MET A 62 62.366 -16.582 9.187 1.00 63.31 C ATOM 569 H MET A 62 62.588 -19.780 4.101 1.00 0.00 H ATOM 570 N THR A 63 64.582 -21.948 5.535 1.00 24.30 N ATOM 571 CA THR A 63 65.319 -23.172 5.847 1.00 13.21 C ATOM 572 C THR A 63 66.664 -23.247 5.098 1.00 64.20 C ATOM 573 O THR A 63 67.581 -23.965 5.500 1.00 74.44 O ATOM 574 CB THR A 63 64.446 -24.434 5.554 1.00 32.20 C ATOM 575 OG1 THR A 63 65.037 -25.615 6.132 1.00 73.21 O ATOM 576 CG2 THR A 63 64.273 -24.654 4.054 1.00 71.34 C ATOM 577 HG1 THR A 63 65.938 -25.754 5.746 1.00 0.00 H ATOM 578 H THR A 63 63.711 -22.017 4.971 1.00 0.00 H ATOM 579 N LYS A 64 66.766 -22.525 4.018 1.00 74.50 N ATOM 580 CA LYS A 64 67.992 -22.492 3.242 1.00 35.22 C ATOM 581 C LYS A 64 68.785 -21.260 3.600 1.00 24.12 C ATOM 582 O LYS A 64 69.962 -21.143 3.260 1.00 50.03 O ATOM 583 CB LYS A 64 67.651 -22.470 1.777 1.00 41.22 C ATOM 584 CG LYS A 64 66.837 -23.653 1.319 1.00 22.42 C ATOM 585 CD LYS A 64 67.618 -24.951 1.356 1.00 13.51 C ATOM 586 CE LYS A 64 66.758 -26.113 0.915 1.00 12.10 C ATOM 587 NZ LYS A 64 67.546 -27.343 0.741 1.00 42.24 N ATOM 588 HZ1 LYS A 64 68.277 -27.185 0.019 1.00 0.00 H ATOM 589 HZ2 LYS A 64 67.997 -27.595 1.644 1.00 0.00 H ATOM 590 HZ3 LYS A 64 66.919 -28.115 0.438 1.00 0.00 H ATOM 591 H LYS A 64 65.951 -21.960 3.705 1.00 0.00 H ATOM 592 N ARG A 65 68.105 -20.354 4.298 1.00 62.41 N ATOM 593 CA ARG A 65 68.658 -19.069 4.744 1.00 10.24 C ATOM 594 C ARG A 65 69.166 -18.279 3.555 1.00 55.32 C ATOM 595 O ARG A 65 70.308 -17.830 3.518 1.00 33.21 O ATOM 596 CB ARG A 65 69.758 -19.200 5.844 1.00 10.13 C ATOM 597 CG ARG A 65 69.288 -19.745 7.200 1.00 12.01 C ATOM 598 CD ARG A 65 69.067 -21.244 7.170 1.00 0.21 C ATOM 599 NE ARG A 65 68.426 -21.744 8.390 1.00 35.32 N ATOM 600 CZ ARG A 65 68.383 -23.021 8.758 1.00 62.31 C ATOM 601 NH1 ARG A 65 69.173 -23.915 8.165 1.00 53.35 N ATOM 602 NH2 ARG A 65 67.600 -23.389 9.763 1.00 23.34 N ATOM 603 HE ARG A 65 67.971 -21.048 9.014 1.00 0.00 H ATOM 604 HH12 ARG A 65 69.138 -24.913 8.455 1.00 0.00 H ATOM 605 HH11 ARG A 65 69.825 -23.615 7.413 1.00 0.00 H ATOM 606 HH22 ARG A 65 67.563 -24.387 10.055 1.00 0.00 H ATOM 607 HH21 ARG A 65 67.023 -22.680 10.259 1.00 0.00 H ATOM 608 H ARG A 65 67.118 -20.570 4.544 1.00 0.00 H ATOM 609 N LEU A 66 68.295 -18.102 2.587 1.00 53.51 N ATOM 610 CA LEU A 66 68.658 -17.430 1.346 1.00 71.15 C ATOM 611 C LEU A 66 68.536 -15.922 1.461 1.00 32.04 C ATOM 612 O LEU A 66 68.812 -15.185 0.500 1.00 73.22 O ATOM 613 CB LEU A 66 67.814 -17.952 0.183 1.00 33.23 C ATOM 614 CG LEU A 66 67.995 -19.430 -0.170 1.00 74.22 C ATOM 615 CD1 LEU A 66 67.037 -19.843 -1.272 1.00 34.12 C ATOM 616 CD2 LEU A 66 69.433 -19.721 -0.585 1.00 42.44 C ATOM 617 H LEU A 66 67.323 -18.450 2.710 1.00 0.00 H ATOM 618 N TYR A 67 68.114 -15.455 2.611 1.00 50.33 N ATOM 619 CA TYR A 67 68.010 -14.042 2.828 1.00 63.44 C ATOM 620 C TYR A 67 69.232 -13.530 3.575 1.00 41.21 C ATOM 621 O TYR A 67 70.055 -14.326 4.039 1.00 0.14 O ATOM 622 CB TYR A 67 66.683 -13.645 3.509 1.00 32.51 C ATOM 623 CG TYR A 67 66.456 -14.182 4.905 1.00 55.05 C ATOM 624 CD1 TYR A 67 65.816 -15.396 5.112 1.00 64.31 C ATOM 625 CD2 TYR A 67 66.857 -13.457 6.015 1.00 24.21 C ATOM 626 CE1 TYR A 67 65.590 -15.870 6.386 1.00 44.51 C ATOM 627 CE2 TYR A 67 66.631 -13.924 7.289 1.00 3.00 C ATOM 628 CZ TYR A 67 65.999 -15.129 7.470 1.00 62.24 C ATOM 629 OH TYR A 67 65.764 -15.592 8.745 1.00 52.04 O ATOM 630 HH TYR A 67 65.304 -16.467 8.697 1.00 0.00 H ATOM 631 H TYR A 67 67.853 -16.115 3.371 1.00 0.00 H ATOM 632 N ASP A 68 69.342 -12.223 3.680 1.00 63.44 N ATOM 633 CA ASP A 68 70.494 -11.570 4.293 1.00 21.32 C ATOM 634 C ASP A 68 70.624 -11.885 5.781 1.00 52.35 C ATOM 635 O ASP A 68 69.665 -12.294 6.444 1.00 13.34 O ATOM 636 CB ASP A 68 70.444 -10.052 4.064 1.00 1.00 C ATOM 637 CG ASP A 68 71.628 -9.319 4.643 1.00 51.10 C ATOM 638 OD1 ASP A 68 72.801 -9.711 4.406 1.00 62.33 O ATOM 639 OD2 ASP A 68 71.423 -8.348 5.351 1.00 24.12 O ATOM 640 H ASP A 68 68.573 -11.629 3.309 1.00 0.00 H ATOM 641 N GLU A 69 71.798 -11.668 6.298 1.00 63.22 N ATOM 642 CA GLU A 69 72.098 -11.968 7.654 1.00 62.14 C ATOM 643 C GLU A 69 71.676 -10.814 8.568 1.00 64.00 C ATOM 644 O GLU A 69 71.226 -11.043 9.697 1.00 30.11 O ATOM 645 CB GLU A 69 73.585 -12.328 7.789 1.00 42.41 C ATOM 646 CG GLU A 69 74.526 -11.236 7.332 1.00 61.33 C ATOM 647 CD GLU A 69 75.929 -11.709 7.137 1.00 74.11 C ATOM 648 OE1 GLU A 69 76.636 -11.961 8.118 1.00 52.31 O ATOM 649 OE2 GLU A 69 76.350 -11.850 5.976 1.00 24.54 O ATOM 650 H GLU A 69 72.543 -11.261 5.698 1.00 0.00 H ATOM 651 N LYS A 70 71.749 -9.573 8.071 1.00 21.31 N ATOM 652 CA LYS A 70 71.380 -8.458 8.889 1.00 43.13 C ATOM 653 C LYS A 70 70.010 -7.892 8.547 1.00 3.23 C ATOM 654 O LYS A 70 69.294 -7.461 9.439 1.00 14.52 O ATOM 655 CB LYS A 70 72.440 -7.341 8.879 1.00 51.11 C ATOM 656 CG LYS A 70 73.040 -7.002 7.534 1.00 5.05 C ATOM 657 CD LYS A 70 74.207 -7.885 7.225 1.00 31.00 C ATOM 658 CE LYS A 70 74.975 -7.404 6.013 1.00 65.43 C ATOM 659 NZ LYS A 70 74.161 -7.372 4.778 1.00 33.03 N ATOM 660 HZ1 LYS A 70 73.813 -8.329 4.569 1.00 0.00 H ATOM 661 HZ2 LYS A 70 73.354 -6.730 4.913 1.00 0.00 H ATOM 662 HZ3 LYS A 70 74.746 -7.034 3.987 1.00 0.00 H ATOM 663 H LYS A 70 72.073 -9.420 7.095 1.00 0.00 H ATOM 664 N GLN A 71 69.598 -7.969 7.297 1.00 50.03 N ATOM 665 CA GLN A 71 68.308 -7.431 6.917 1.00 5.34 C ATOM 666 C GLN A 71 67.412 -8.549 6.429 1.00 62.15 C ATOM 667 O GLN A 71 67.563 -9.023 5.306 1.00 64.52 O ATOM 668 CB GLN A 71 68.455 -6.343 5.830 1.00 3.32 C ATOM 669 CG GLN A 71 69.331 -5.144 6.227 1.00 21.51 C ATOM 670 CD GLN A 71 68.786 -4.348 7.404 1.00 43.20 C ATOM 671 OE1 GLN A 71 69.083 -4.631 8.554 1.00 23.33 O ATOM 672 NE2 GLN A 71 68.017 -3.330 7.128 1.00 3.50 N ATOM 673 HE22 GLN A 71 67.779 -3.111 6.140 1.00 0.00 H ATOM 674 HE21 GLN A 71 67.642 -2.738 7.897 1.00 0.00 H ATOM 675 H GLN A 71 70.202 -8.418 6.580 1.00 0.00 H ATOM 676 N GLN A 72 66.472 -8.960 7.272 1.00 33.03 N ATOM 677 CA GLN A 72 65.574 -10.080 6.963 1.00 64.41 C ATOM 678 C GLN A 72 64.694 -9.795 5.752 1.00 73.12 C ATOM 679 O GLN A 72 64.324 -10.697 5.021 1.00 1.14 O ATOM 680 CB GLN A 72 64.706 -10.453 8.171 1.00 2.34 C ATOM 681 CG GLN A 72 65.492 -10.935 9.377 1.00 64.34 C ATOM 682 CD GLN A 72 64.601 -11.460 10.483 1.00 20.23 C ATOM 683 OE1 GLN A 72 64.172 -10.717 11.360 1.00 21.44 O ATOM 684 NE2 GLN A 72 64.326 -12.747 10.460 1.00 52.04 N ATOM 685 HE22 GLN A 72 64.707 -13.347 9.701 1.00 0.00 H ATOM 686 HE21 GLN A 72 63.727 -13.164 11.201 1.00 0.00 H ATOM 687 H GLN A 72 66.368 -8.471 8.184 1.00 0.00 H ATOM 688 N HIS A 73 64.375 -8.528 5.544 1.00 20.12 N ATOM 689 CA HIS A 73 63.545 -8.103 4.417 1.00 23.35 C ATOM 690 C HIS A 73 64.279 -8.170 3.070 1.00 72.14 C ATOM 691 O HIS A 73 63.684 -7.901 2.028 1.00 10.11 O ATOM 692 CB HIS A 73 62.946 -6.686 4.658 1.00 41.31 C ATOM 693 CG HIS A 73 63.955 -5.586 4.882 1.00 54.10 C ATOM 694 ND1 HIS A 73 64.213 -5.042 6.121 1.00 32.14 N ATOM 695 CD2 HIS A 73 64.775 -4.945 4.022 1.00 65.33 C ATOM 696 CE1 HIS A 73 65.146 -4.130 6.012 1.00 3.33 C ATOM 697 NE2 HIS A 73 65.508 -4.051 4.748 1.00 73.14 N ATOM 698 H HIS A 73 64.727 -7.808 6.206 1.00 0.00 H ATOM 699 N ILE A 74 65.547 -8.524 3.103 1.00 50.14 N ATOM 700 CA ILE A 74 66.355 -8.613 1.904 1.00 22.31 C ATOM 701 C ILE A 74 66.684 -10.057 1.613 1.00 55.40 C ATOM 702 O ILE A 74 67.437 -10.694 2.349 1.00 73.00 O ATOM 703 CB ILE A 74 67.675 -7.775 2.015 1.00 31.00 C ATOM 704 CG1 ILE A 74 67.368 -6.279 2.107 1.00 41.50 C ATOM 705 CG2 ILE A 74 68.636 -8.055 0.860 1.00 3.51 C ATOM 706 CD1 ILE A 74 66.531 -5.755 0.952 1.00 73.44 C ATOM 707 H ILE A 74 65.983 -8.747 4.021 1.00 0.00 H ATOM 708 N VAL A 75 66.118 -10.578 0.566 1.00 45.43 N ATOM 709 CA VAL A 75 66.384 -11.932 0.190 1.00 24.42 C ATOM 710 C VAL A 75 67.295 -11.926 -1.007 1.00 52.54 C ATOM 711 O VAL A 75 66.995 -11.278 -2.000 1.00 42.31 O ATOM 712 CB VAL A 75 65.100 -12.712 -0.165 1.00 63.14 C ATOM 713 CG1 VAL A 75 65.421 -14.179 -0.408 1.00 1.24 C ATOM 714 CG2 VAL A 75 64.050 -12.558 0.920 1.00 11.12 C ATOM 715 H VAL A 75 65.465 -10.004 -0.005 1.00 0.00 H ATOM 716 N TYR A 76 68.401 -12.610 -0.919 1.00 5.33 N ATOM 717 CA TYR A 76 69.306 -12.670 -2.032 1.00 2.23 C ATOM 718 C TYR A 76 68.933 -13.803 -2.929 1.00 20.23 C ATOM 719 O TYR A 76 68.535 -13.574 -4.058 1.00 22.13 O ATOM 720 CB TYR A 76 70.764 -12.791 -1.590 1.00 71.42 C ATOM 721 CG TYR A 76 71.278 -11.595 -0.831 1.00 63.21 C ATOM 722 CD1 TYR A 76 71.298 -10.339 -1.421 1.00 34.51 C ATOM 723 CD2 TYR A 76 71.768 -11.721 0.459 1.00 72.11 C ATOM 724 CE1 TYR A 76 71.788 -9.243 -0.747 1.00 53.13 C ATOM 725 CE2 TYR A 76 72.256 -10.629 1.140 1.00 3.12 C ATOM 726 CZ TYR A 76 72.265 -9.393 0.534 1.00 44.23 C ATOM 727 OH TYR A 76 72.755 -8.300 1.216 1.00 11.02 O ATOM 728 HH TYR A 76 72.689 -7.497 0.641 1.00 0.00 H ATOM 729 H TYR A 76 68.629 -13.115 -0.039 1.00 0.00 H ATOM 730 N CYS A 77 69.035 -15.035 -2.408 1.00 54.53 N ATOM 731 CA CYS A 77 68.740 -16.282 -3.148 1.00 52.14 C ATOM 732 C CYS A 77 69.452 -16.345 -4.506 1.00 4.33 C ATOM 733 O CYS A 77 69.017 -17.037 -5.440 1.00 62.20 O ATOM 734 CB CYS A 77 67.214 -16.558 -3.254 1.00 61.41 C ATOM 735 SG CYS A 77 66.201 -15.247 -3.971 1.00 54.33 S ATOM 736 H CYS A 77 69.342 -15.119 -1.418 1.00 0.00 H ATOM 737 N SER A 78 70.577 -15.675 -4.572 1.00 74.53 N ATOM 738 CA SER A 78 71.370 -15.610 -5.745 1.00 1.24 C ATOM 739 C SER A 78 72.060 -16.949 -5.937 1.00 20.30 C ATOM 740 O SER A 78 72.487 -17.577 -4.947 1.00 21.43 O ATOM 741 CB SER A 78 72.375 -14.490 -5.575 1.00 41.00 C ATOM 742 OG SER A 78 71.710 -13.302 -5.139 1.00 62.31 O ATOM 743 HG SER A 78 71.035 -13.037 -5.813 1.00 0.00 H ATOM 744 H SER A 78 70.903 -15.168 -3.724 1.00 0.00 H ATOM 745 N ASN A 79 72.128 -17.401 -7.186 1.00 41.54 N ATOM 746 CA ASN A 79 72.704 -18.713 -7.562 1.00 73.42 C ATOM 747 C ASN A 79 71.750 -19.852 -7.251 1.00 0.00 C ATOM 748 O ASN A 79 72.085 -21.025 -7.412 1.00 53.23 O ATOM 749 CB ASN A 79 74.110 -18.974 -6.960 1.00 72.51 C ATOM 750 CG ASN A 79 75.197 -18.130 -7.598 1.00 60.42 C ATOM 751 OD1 ASN A 79 74.950 -17.035 -8.091 1.00 34.51 O ATOM 752 ND2 ASN A 79 76.403 -18.611 -7.574 1.00 12.14 N ATOM 753 HD22 ASN A 79 76.583 -19.543 -7.149 1.00 0.00 H ATOM 754 HD21 ASN A 79 77.189 -18.064 -7.980 1.00 0.00 H ATOM 755 H ASN A 79 71.754 -16.796 -7.945 1.00 0.00 H ATOM 756 N ASP A 80 70.555 -19.511 -6.813 1.00 63.10 N ATOM 757 CA ASP A 80 69.518 -20.499 -6.592 1.00 44.31 C ATOM 758 C ASP A 80 68.518 -20.325 -7.717 1.00 54.24 C ATOM 759 O ASP A 80 68.631 -19.372 -8.512 1.00 62.42 O ATOM 760 CB ASP A 80 68.816 -20.304 -5.216 1.00 54.35 C ATOM 761 CG ASP A 80 67.924 -21.493 -4.806 1.00 4.01 C ATOM 762 OD1 ASP A 80 66.763 -21.583 -5.254 1.00 51.55 O ATOM 763 OD2 ASP A 80 68.397 -22.368 -4.043 1.00 31.11 O ATOM 764 H ASP A 80 70.351 -18.509 -6.621 1.00 0.00 H ATOM 765 N LEU A 81 67.571 -21.185 -7.792 1.00 71.31 N ATOM 766 CA LEU A 81 66.575 -21.132 -8.802 1.00 11.32 C ATOM 767 C LEU A 81 65.477 -20.153 -8.366 1.00 12.11 C ATOM 768 O LEU A 81 64.918 -19.455 -9.195 1.00 75.03 O ATOM 769 CB LEU A 81 66.052 -22.574 -9.055 1.00 25.11 C ATOM 770 CG LEU A 81 65.025 -22.817 -10.180 1.00 40.03 C ATOM 771 CD1 LEU A 81 63.652 -22.341 -9.782 1.00 43.44 C ATOM 772 CD2 LEU A 81 65.468 -22.150 -11.477 1.00 21.25 C ATOM 773 H LEU A 81 67.531 -21.949 -7.088 1.00 0.00 H ATOM 774 N LEU A 82 65.240 -20.077 -7.048 1.00 22.23 N ATOM 775 CA LEU A 82 64.210 -19.224 -6.443 1.00 31.14 C ATOM 776 C LEU A 82 64.209 -17.793 -7.000 1.00 51.53 C ATOM 777 O LEU A 82 63.245 -17.377 -7.659 1.00 75.13 O ATOM 778 CB LEU A 82 64.396 -19.188 -4.917 1.00 51.31 C ATOM 779 CG LEU A 82 63.574 -18.137 -4.167 1.00 44.45 C ATOM 780 CD1 LEU A 82 62.091 -18.367 -4.331 1.00 51.52 C ATOM 781 CD2 LEU A 82 63.953 -18.086 -2.704 1.00 64.25 C ATOM 782 H LEU A 82 65.823 -20.660 -6.414 1.00 0.00 H ATOM 783 N GLY A 83 65.291 -17.065 -6.751 1.00 33.33 N ATOM 784 CA GLY A 83 65.374 -15.690 -7.188 1.00 13.41 C ATOM 785 C GLY A 83 65.329 -15.584 -8.675 1.00 23.02 C ATOM 786 O GLY A 83 64.598 -14.748 -9.233 1.00 63.21 O ATOM 787 H GLY A 83 66.088 -17.489 -6.235 1.00 0.00 H ATOM 788 N ASP A 84 66.062 -16.478 -9.322 1.00 74.23 N ATOM 789 CA ASP A 84 66.162 -16.522 -10.777 1.00 72.30 C ATOM 790 C ASP A 84 64.787 -16.498 -11.377 1.00 60.45 C ATOM 791 O ASP A 84 64.430 -15.534 -12.055 1.00 21.25 O ATOM 792 CB ASP A 84 66.866 -17.803 -11.227 1.00 32.43 C ATOM 793 CG ASP A 84 67.121 -17.841 -12.721 1.00 23.04 C ATOM 794 OD1 ASP A 84 66.261 -18.300 -13.481 1.00 12.11 O ATOM 795 OD2 ASP A 84 68.229 -17.432 -13.156 1.00 34.12 O ATOM 796 H ASP A 84 66.591 -17.181 -8.767 1.00 0.00 H ATOM 797 N LEU A 85 63.999 -17.493 -10.970 1.00 51.32 N ATOM 798 CA LEU A 85 62.667 -17.800 -11.435 1.00 55.15 C ATOM 799 C LEU A 85 61.679 -16.674 -11.145 1.00 45.10 C ATOM 800 O LEU A 85 60.697 -16.480 -11.877 1.00 62.02 O ATOM 801 CB LEU A 85 62.243 -19.029 -10.704 1.00 35.13 C ATOM 802 CG LEU A 85 61.078 -19.776 -11.262 1.00 61.13 C ATOM 803 CD1 LEU A 85 61.439 -20.453 -12.583 1.00 14.13 C ATOM 804 CD2 LEU A 85 60.535 -20.760 -10.251 1.00 34.22 C ATOM 805 H LEU A 85 64.387 -18.118 -10.235 1.00 0.00 H ATOM 806 N PHE A 86 61.925 -15.952 -10.081 1.00 13.22 N ATOM 807 CA PHE A 86 61.145 -14.768 -9.747 1.00 14.21 C ATOM 808 C PHE A 86 61.431 -13.663 -10.754 1.00 25.43 C ATOM 809 O PHE A 86 60.656 -12.717 -10.927 1.00 74.23 O ATOM 810 CB PHE A 86 61.486 -14.303 -8.335 1.00 60.11 C ATOM 811 CG PHE A 86 60.739 -15.001 -7.224 1.00 12.33 C ATOM 812 CD1 PHE A 86 59.989 -16.147 -7.458 1.00 61.20 C ATOM 813 CD2 PHE A 86 60.763 -14.477 -5.947 1.00 60.04 C ATOM 814 CE1 PHE A 86 59.290 -16.748 -6.435 1.00 21.42 C ATOM 815 CE2 PHE A 86 60.062 -15.070 -4.924 1.00 63.23 C ATOM 816 CZ PHE A 86 59.327 -16.204 -5.166 1.00 2.54 C ATOM 817 H PHE A 86 62.704 -16.234 -9.452 1.00 0.00 H ATOM 818 N GLY A 87 62.536 -13.815 -11.423 1.00 24.41 N ATOM 819 CA GLY A 87 62.954 -12.880 -12.429 1.00 31.24 C ATOM 820 C GLY A 87 63.928 -11.927 -11.847 1.00 3.13 C ATOM 821 O GLY A 87 64.091 -10.811 -12.331 1.00 20.13 O ATOM 822 H GLY A 87 63.136 -14.640 -11.223 1.00 0.00 H ATOM 823 N VAL A 88 64.581 -12.358 -10.789 1.00 0.24 N ATOM 824 CA VAL A 88 65.423 -11.440 -10.030 1.00 65.43 C ATOM 825 C VAL A 88 66.779 -12.016 -9.606 1.00 62.04 C ATOM 826 O VAL A 88 67.025 -13.224 -9.696 1.00 2.43 O ATOM 827 CB VAL A 88 64.684 -10.898 -8.759 1.00 34.42 C ATOM 828 CG1 VAL A 88 63.469 -10.062 -9.119 1.00 53.13 C ATOM 829 CG2 VAL A 88 64.292 -12.020 -7.814 1.00 52.45 C ATOM 830 H VAL A 88 64.497 -13.352 -10.494 1.00 0.00 H ATOM 831 N PRO A 89 67.727 -11.134 -9.234 1.00 11.32 N ATOM 832 CA PRO A 89 68.975 -11.543 -8.602 1.00 74.43 C ATOM 833 C PRO A 89 68.792 -11.673 -7.078 1.00 61.01 C ATOM 834 O PRO A 89 69.464 -12.466 -6.429 1.00 1.24 O ATOM 835 CB PRO A 89 69.941 -10.378 -8.914 1.00 25.13 C ATOM 836 CG PRO A 89 69.172 -9.432 -9.788 1.00 40.51 C ATOM 837 CD PRO A 89 67.728 -9.688 -9.508 1.00 22.11 C ATOM 838 N SER A 90 67.881 -10.857 -6.539 1.00 72.45 N ATOM 839 CA SER A 90 67.515 -10.770 -5.136 1.00 0.12 C ATOM 840 C SER A 90 66.164 -10.051 -5.071 1.00 72.25 C ATOM 841 O SER A 90 65.760 -9.439 -6.079 1.00 42.34 O ATOM 842 CB SER A 90 68.572 -9.958 -4.374 1.00 14.22 C ATOM 843 OG SER A 90 69.839 -10.582 -4.466 1.00 32.43 O ATOM 844 HG SER A 90 70.106 -10.645 -5.417 1.00 0.00 H ATOM 845 H SER A 90 67.383 -10.218 -7.191 1.00 0.00 H ATOM 846 N PHE A 91 65.476 -10.089 -3.936 1.00 22.52 N ATOM 847 CA PHE A 91 64.172 -9.456 -3.845 1.00 23.10 C ATOM 848 C PHE A 91 63.887 -8.925 -2.446 1.00 42.12 C ATOM 849 O PHE A 91 64.502 -9.362 -1.461 1.00 74.32 O ATOM 850 CB PHE A 91 63.034 -10.392 -4.335 1.00 64.21 C ATOM 851 CG PHE A 91 62.697 -11.613 -3.477 1.00 51.33 C ATOM 852 CD1 PHE A 91 63.348 -12.841 -3.635 1.00 11.25 C ATOM 853 CD2 PHE A 91 61.679 -11.537 -2.546 1.00 4.31 C ATOM 854 CE1 PHE A 91 62.984 -13.928 -2.878 1.00 2.33 C ATOM 855 CE2 PHE A 91 61.317 -12.625 -1.803 1.00 61.22 C ATOM 856 CZ PHE A 91 61.967 -13.821 -1.965 1.00 72.40 C ATOM 857 H PHE A 91 65.873 -10.575 -3.107 1.00 0.00 H ATOM 858 N SER A 92 62.993 -7.964 -2.370 1.00 13.21 N ATOM 859 CA SER A 92 62.580 -7.403 -1.117 1.00 63.42 C ATOM 860 C SER A 92 61.153 -7.828 -0.817 1.00 12.35 C ATOM 861 O SER A 92 60.263 -7.716 -1.665 1.00 65.40 O ATOM 862 CB SER A 92 62.685 -5.876 -1.152 1.00 64.34 C ATOM 863 OG SER A 92 62.276 -5.288 0.081 1.00 72.34 O ATOM 864 HG SER A 92 62.358 -4.303 0.019 1.00 0.00 H ATOM 865 H SER A 92 62.572 -7.599 -3.248 1.00 0.00 H ATOM 866 N VAL A 93 60.934 -8.280 0.397 1.00 15.21 N ATOM 867 CA VAL A 93 59.618 -8.750 0.841 1.00 44.32 C ATOM 868 C VAL A 93 58.682 -7.574 1.160 1.00 70.53 C ATOM 869 O VAL A 93 57.510 -7.755 1.521 1.00 62.34 O ATOM 870 CB VAL A 93 59.746 -9.653 2.084 1.00 54.24 C ATOM 871 CG1 VAL A 93 60.624 -10.844 1.777 1.00 62.31 C ATOM 872 CG2 VAL A 93 60.315 -8.877 3.251 1.00 71.25 C ATOM 873 H VAL A 93 61.726 -8.305 1.070 1.00 0.00 H ATOM 874 N LYS A 94 59.220 -6.379 1.063 1.00 25.30 N ATOM 875 CA LYS A 94 58.466 -5.171 1.311 1.00 34.12 C ATOM 876 C LYS A 94 57.611 -4.816 0.112 1.00 43.13 C ATOM 877 O LYS A 94 56.555 -4.188 0.247 1.00 62.22 O ATOM 878 CB LYS A 94 59.421 -4.040 1.679 1.00 44.32 C ATOM 879 CG LYS A 94 60.149 -4.303 2.982 1.00 11.41 C ATOM 880 CD LYS A 94 59.210 -4.158 4.164 1.00 61.24 C ATOM 881 CE LYS A 94 59.732 -4.891 5.377 1.00 64.21 C ATOM 882 NZ LYS A 94 58.948 -4.591 6.595 1.00 40.32 N ATOM 883 HZ1 LYS A 94 58.992 -3.571 6.791 1.00 0.00 H ATOM 884 HZ2 LYS A 94 57.958 -4.875 6.448 1.00 0.00 H ATOM 885 HZ3 LYS A 94 59.345 -5.117 7.400 1.00 0.00 H ATOM 886 H LYS A 94 60.223 -6.300 0.799 1.00 0.00 H ATOM 887 N GLU A 95 58.039 -5.241 -1.043 1.00 41.22 N ATOM 888 CA GLU A 95 57.297 -4.993 -2.239 1.00 25.25 C ATOM 889 C GLU A 95 56.319 -6.097 -2.494 1.00 44.21 C ATOM 890 O GLU A 95 56.613 -7.069 -3.173 1.00 11.24 O ATOM 891 CB GLU A 95 58.181 -4.827 -3.419 1.00 62.12 C ATOM 892 CG GLU A 95 59.088 -3.622 -3.349 1.00 1.24 C ATOM 893 CD GLU A 95 58.311 -2.336 -3.407 1.00 20.02 C ATOM 894 OE1 GLU A 95 58.068 -1.837 -4.518 1.00 35.23 O ATOM 895 OE2 GLU A 95 57.916 -1.799 -2.348 1.00 30.24 O ATOM 896 H GLU A 95 58.934 -5.768 -1.095 1.00 0.00 H ATOM 897 N HIS A 96 55.172 -5.908 -1.953 1.00 61.03 N ATOM 898 CA HIS A 96 54.047 -6.857 -2.030 1.00 22.11 C ATOM 899 C HIS A 96 53.701 -7.137 -3.465 1.00 24.20 C ATOM 900 O HIS A 96 53.539 -8.285 -3.864 1.00 4.12 O ATOM 901 CB HIS A 96 52.783 -6.304 -1.352 1.00 0.11 C ATOM 902 CG HIS A 96 52.822 -6.188 0.137 1.00 4.44 C ATOM 903 ND1 HIS A 96 51.841 -6.707 0.948 1.00 0.33 N ATOM 904 CD2 HIS A 96 53.680 -5.544 0.958 1.00 64.43 C ATOM 905 CE1 HIS A 96 52.084 -6.387 2.197 1.00 53.21 C ATOM 906 NE2 HIS A 96 53.199 -5.681 2.240 1.00 71.43 N ATOM 907 H HIS A 96 55.026 -5.025 -1.424 1.00 0.00 H ATOM 908 N ARG A 97 53.636 -6.076 -4.244 1.00 61.45 N ATOM 909 CA ARG A 97 53.253 -6.158 -5.636 1.00 2.00 C ATOM 910 C ARG A 97 54.250 -6.981 -6.424 1.00 60.51 C ATOM 911 O ARG A 97 53.867 -7.761 -7.305 1.00 63.44 O ATOM 912 CB ARG A 97 53.096 -4.768 -6.237 1.00 25.22 C ATOM 913 CG ARG A 97 52.050 -3.913 -5.532 1.00 31.52 C ATOM 914 CD ARG A 97 51.909 -2.560 -6.191 1.00 61.22 C ATOM 915 NE ARG A 97 53.166 -1.798 -6.216 1.00 52.14 N ATOM 916 CZ ARG A 97 53.577 -1.048 -7.250 1.00 35.43 C ATOM 917 NH1 ARG A 97 52.871 -1.017 -8.388 1.00 32.04 N ATOM 918 NH2 ARG A 97 54.695 -0.345 -7.147 1.00 50.15 N ATOM 919 HE ARG A 97 53.778 -1.843 -5.376 1.00 0.00 H ATOM 920 HH12 ARG A 97 53.195 -0.434 -9.185 1.00 0.00 H ATOM 921 HH11 ARG A 97 51.999 -1.576 -8.474 1.00 0.00 H ATOM 922 HH22 ARG A 97 55.018 0.238 -7.945 1.00 0.00 H ATOM 923 HH21 ARG A 97 55.250 -0.376 -6.268 1.00 0.00 H ATOM 924 H ARG A 97 53.869 -5.145 -3.843 1.00 0.00 H ATOM 925 N LYS A 98 55.528 -6.826 -6.103 1.00 3.30 N ATOM 926 CA LYS A 98 56.555 -7.574 -6.718 1.00 1.24 C ATOM 927 C LYS A 98 56.406 -9.036 -6.350 1.00 33.20 C ATOM 928 O LYS A 98 56.548 -9.897 -7.198 1.00 63.32 O ATOM 929 CB LYS A 98 57.912 -7.063 -6.266 1.00 62.12 C ATOM 930 CG LYS A 98 59.022 -7.468 -7.187 1.00 4.31 C ATOM 931 CD LYS A 98 58.898 -6.717 -8.493 1.00 4.22 C ATOM 932 CE LYS A 98 59.402 -5.298 -8.350 1.00 21.35 C ATOM 933 NZ LYS A 98 59.183 -4.492 -9.561 1.00 63.10 N ATOM 934 HZ1 LYS A 98 59.683 -4.929 -10.362 1.00 0.00 H ATOM 935 HZ2 LYS A 98 58.165 -4.449 -9.768 1.00 0.00 H ATOM 936 HZ3 LYS A 98 59.547 -3.530 -9.406 1.00 0.00 H ATOM 937 H LYS A 98 55.782 -6.130 -5.373 1.00 0.00 H ATOM 938 N ILE A 99 56.068 -9.299 -5.090 1.00 54.20 N ATOM 939 CA ILE A 99 55.908 -10.665 -4.614 1.00 3.41 C ATOM 940 C ILE A 99 54.847 -11.366 -5.431 1.00 32.52 C ATOM 941 O ILE A 99 55.085 -12.446 -5.962 1.00 34.24 O ATOM 942 CB ILE A 99 55.528 -10.755 -3.102 1.00 74.14 C ATOM 943 CG1 ILE A 99 56.482 -9.929 -2.223 1.00 62.20 C ATOM 944 CG2 ILE A 99 55.491 -12.205 -2.631 1.00 53.21 C ATOM 945 CD1 ILE A 99 57.953 -10.133 -2.503 1.00 13.25 C ATOM 946 H ILE A 99 55.915 -8.510 -4.430 1.00 0.00 H ATOM 947 N TYR A 100 53.702 -10.700 -5.594 1.00 43.11 N ATOM 948 CA TYR A 100 52.587 -11.264 -6.346 1.00 15.13 C ATOM 949 C TYR A 100 53.011 -11.570 -7.757 1.00 34.44 C ATOM 950 O TYR A 100 52.819 -12.669 -8.238 1.00 3.54 O ATOM 951 CB TYR A 100 51.374 -10.322 -6.396 1.00 21.14 C ATOM 952 CG TYR A 100 50.925 -9.795 -5.059 1.00 60.15 C ATOM 953 CD1 TYR A 100 50.900 -10.606 -3.931 1.00 74.45 C ATOM 954 CD2 TYR A 100 50.560 -8.466 -4.920 1.00 64.34 C ATOM 955 CE1 TYR A 100 50.521 -10.107 -2.709 1.00 71.11 C ATOM 956 CE2 TYR A 100 50.186 -7.955 -3.700 1.00 62.13 C ATOM 957 CZ TYR A 100 50.167 -8.774 -2.599 1.00 51.34 C ATOM 958 OH TYR A 100 49.810 -8.257 -1.384 1.00 40.22 O ATOM 959 HH TYR A 100 49.847 -8.971 -0.699 1.00 0.00 H ATOM 960 H TYR A 100 53.602 -9.754 -5.174 1.00 0.00 H ATOM 961 N THR A 101 53.653 -10.615 -8.384 1.00 71.31 N ATOM 962 CA THR A 101 54.046 -10.744 -9.766 1.00 4.12 C ATOM 963 C THR A 101 55.154 -11.774 -10.003 1.00 22.22 C ATOM 964 O THR A 101 55.145 -12.465 -11.013 1.00 14.53 O ATOM 965 CB THR A 101 54.365 -9.385 -10.410 1.00 52.21 C ATOM 966 OG1 THR A 101 55.179 -8.587 -9.528 1.00 1.34 O ATOM 967 CG2 THR A 101 53.083 -8.647 -10.725 1.00 55.24 C ATOM 968 HG1 THR A 101 54.693 -8.435 -8.679 1.00 0.00 H ATOM 969 H THR A 101 53.885 -9.740 -7.871 1.00 0.00 H ATOM 970 N MET A 102 56.065 -11.912 -9.061 1.00 34.35 N ATOM 971 CA MET A 102 57.137 -12.899 -9.172 1.00 63.42 C ATOM 972 C MET A 102 56.587 -14.316 -9.075 1.00 13.22 C ATOM 973 O MET A 102 57.097 -15.246 -9.707 1.00 73.13 O ATOM 974 CB MET A 102 58.236 -12.659 -8.135 1.00 43.15 C ATOM 975 CG MET A 102 59.005 -11.354 -8.339 1.00 11.42 C ATOM 976 SD MET A 102 60.347 -11.112 -7.149 1.00 45.04 S ATOM 977 CE MET A 102 59.456 -11.177 -5.601 1.00 54.24 C ATOM 978 H MET A 102 56.020 -11.304 -8.218 1.00 0.00 H ATOM 979 N ILE A 103 55.521 -14.461 -8.326 1.00 3.21 N ATOM 980 CA ILE A 103 54.852 -15.741 -8.174 1.00 52.20 C ATOM 981 C ILE A 103 53.948 -15.955 -9.381 1.00 5.52 C ATOM 982 O ILE A 103 53.930 -17.022 -9.989 1.00 70.30 O ATOM 983 CB ILE A 103 54.013 -15.763 -6.870 1.00 14.12 C ATOM 984 CG1 ILE A 103 54.930 -15.507 -5.668 1.00 12.42 C ATOM 985 CG2 ILE A 103 53.280 -17.100 -6.718 1.00 5.55 C ATOM 986 CD1 ILE A 103 54.198 -15.255 -4.357 1.00 2.12 C ATOM 987 H ILE A 103 55.142 -13.633 -7.824 1.00 0.00 H ATOM 988 N TYR A 104 53.251 -14.897 -9.750 1.00 40.11 N ATOM 989 CA TYR A 104 52.353 -14.882 -10.881 1.00 44.15 C ATOM 990 C TYR A 104 53.076 -15.184 -12.191 1.00 13.14 C ATOM 991 O TYR A 104 52.501 -15.782 -13.091 1.00 40.12 O ATOM 992 CB TYR A 104 51.571 -13.556 -10.900 1.00 10.23 C ATOM 993 CG TYR A 104 51.347 -12.941 -12.247 1.00 54.34 C ATOM 994 CD1 TYR A 104 52.292 -12.086 -12.765 1.00 54.33 C ATOM 995 CD2 TYR A 104 50.199 -13.188 -12.979 1.00 23.41 C ATOM 996 CE1 TYR A 104 52.114 -11.483 -13.981 1.00 5.31 C ATOM 997 CE2 TYR A 104 50.008 -12.595 -14.207 1.00 54.14 C ATOM 998 CZ TYR A 104 50.971 -11.739 -14.705 1.00 60.51 C ATOM 999 OH TYR A 104 50.775 -11.124 -15.923 1.00 1.15 O ATOM 1000 HH TYR A 104 51.554 -10.549 -16.130 1.00 0.00 H ATOM 1001 H TYR A 104 53.354 -14.024 -9.194 1.00 0.00 H ATOM 1002 N ARG A 105 54.340 -14.790 -12.276 1.00 53.53 N ATOM 1003 CA ARG A 105 55.197 -15.082 -13.433 1.00 5.51 C ATOM 1004 C ARG A 105 55.279 -16.595 -13.653 1.00 13.24 C ATOM 1005 O ARG A 105 55.462 -17.069 -14.770 1.00 2.23 O ATOM 1006 CB ARG A 105 56.628 -14.553 -13.179 1.00 24.32 C ATOM 1007 CG ARG A 105 57.578 -14.722 -14.367 1.00 13.52 C ATOM 1008 CD ARG A 105 59.027 -14.395 -14.005 1.00 62.13 C ATOM 1009 NE ARG A 105 59.894 -14.391 -15.200 1.00 23.52 N ATOM 1010 CZ ARG A 105 61.111 -14.961 -15.315 1.00 63.44 C ATOM 1011 NH1 ARG A 105 61.600 -15.727 -14.343 1.00 4.40 N ATOM 1012 NH2 ARG A 105 61.819 -14.780 -16.426 1.00 43.11 N ATOM 1013 HE ARG A 105 59.529 -13.898 -16.040 1.00 0.00 H ATOM 1014 HH12 ARG A 105 62.540 -16.160 -14.445 1.00 0.00 H ATOM 1015 HH11 ARG A 105 61.042 -15.893 -13.481 1.00 0.00 H ATOM 1016 HH22 ARG A 105 62.758 -15.217 -16.521 1.00 0.00 H ATOM 1017 HH21 ARG A 105 61.434 -14.202 -17.200 1.00 0.00 H ATOM 1018 H ARG A 105 54.744 -14.248 -11.485 1.00 0.00 H ATOM 1019 N ASN A 106 55.080 -17.336 -12.593 1.00 14.40 N ATOM 1020 CA ASN A 106 55.285 -18.760 -12.621 1.00 75.13 C ATOM 1021 C ASN A 106 54.008 -19.567 -12.617 1.00 64.35 C ATOM 1022 O ASN A 106 54.049 -20.802 -12.603 1.00 43.10 O ATOM 1023 CB ASN A 106 56.223 -19.191 -11.504 1.00 32.11 C ATOM 1024 CG ASN A 106 57.633 -18.729 -11.768 1.00 41.53 C ATOM 1025 OD1 ASN A 106 58.368 -19.404 -12.457 1.00 63.30 O ATOM 1026 ND2 ASN A 106 58.026 -17.591 -11.224 1.00 61.11 N ATOM 1027 HD22 ASN A 106 57.367 -17.039 -10.639 1.00 0.00 H ATOM 1028 HD21 ASN A 106 58.995 -17.247 -11.381 1.00 0.00 H ATOM 1029 H ASN A 106 54.766 -16.885 -11.710 1.00 0.00 H ATOM 1030 N LEU A 107 52.890 -18.905 -12.677 1.00 34.24 N ATOM 1031 CA LEU A 107 51.623 -19.600 -12.707 1.00 22.31 C ATOM 1032 C LEU A 107 50.888 -19.241 -13.983 1.00 22.33 C ATOM 1033 O LEU A 107 51.225 -18.252 -14.646 1.00 3.21 O ATOM 1034 CB LEU A 107 50.789 -19.280 -11.441 1.00 10.31 C ATOM 1035 CG LEU A 107 50.328 -17.832 -11.269 1.00 32.14 C ATOM 1036 CD1 LEU A 107 48.982 -17.577 -11.919 1.00 53.04 C ATOM 1037 CD2 LEU A 107 50.337 -17.404 -9.819 1.00 33.10 C ATOM 1038 H LEU A 107 52.908 -17.865 -12.704 1.00 0.00 H ATOM 1039 N VAL A 108 49.914 -20.022 -14.339 1.00 63.11 N ATOM 1040 CA VAL A 108 49.165 -19.769 -15.552 1.00 1.01 C ATOM 1041 C VAL A 108 47.746 -19.315 -15.243 1.00 71.42 C ATOM 1042 O VAL A 108 47.044 -19.942 -14.444 1.00 31.43 O ATOM 1043 CB VAL A 108 49.182 -20.966 -16.563 1.00 35.03 C ATOM 1044 CG1 VAL A 108 50.588 -21.192 -17.102 1.00 45.42 C ATOM 1045 CG2 VAL A 108 48.660 -22.246 -15.930 1.00 72.10 C ATOM 1046 H VAL A 108 49.669 -20.840 -13.745 1.00 0.00 H ATOM 1047 N VAL A 109 47.352 -18.213 -15.829 1.00 53.02 N ATOM 1048 CA VAL A 109 46.021 -17.659 -15.680 1.00 54.14 C ATOM 1049 C VAL A 109 45.517 -17.154 -17.005 1.00 41.24 C ATOM 1050 O VAL A 109 45.917 -16.058 -17.439 1.00 0.00 O ATOM 1051 CB VAL A 109 45.880 -16.563 -14.576 1.00 42.33 C ATOM 1052 CG1 VAL A 109 45.703 -17.193 -13.202 1.00 54.03 C ATOM 1053 CG2 VAL A 109 47.091 -15.669 -14.570 1.00 33.31 C ATOM 1054 OXT VAL A 109 44.734 -17.861 -17.651 1.00 0.00 O ATOM 1055 H VAL A 109 48.030 -17.708 -16.434 1.00 0.00 H TER 1056 VAL A 109 HETATM 1057 N ASP A 1 61.024 0.156 9.312 1.00 0.24 N HETATM 1058 CA ASP A 1 60.060 -0.523 10.204 1.00 0.08 C HETATM 1059 C ASP A 1 60.756 -1.269 11.324 1.00 0.23 C HETATM 1060 O ASP A 1 60.120 -1.974 12.113 1.00 -0.39 O HETATM 1061 N ASP A 1 62.040 -1.113 11.401 1.00 -0.26 N HETATM 1062 CA ASP A 1 62.792 -1.699 12.453 1.00 0.12 C HETATM 1063 C ASP A 1 63.603 -2.859 11.981 1.00 0.20 C HETATM 1064 O ASP A 1 64.651 -2.694 11.336 1.00 -0.39 O HETATM 1065 N ASP A 1 63.113 -3.999 12.265 1.00 -0.27 N HETATM 1066 CA ASP A 1 63.760 -5.231 11.921 1.00 0.12 C HETATM 1067 C ASP A 1 62.773 -6.344 12.034 1.00 0.20 C HETATM 1068 O ASP A 1 62.921 -7.257 12.861 1.00 -0.39 O HETATM 1069 N ASP A 1 61.763 -6.261 11.228 1.00 -0.26 N HETATM 1070 CA ASP A 1 60.669 -7.171 11.258 1.00 0.16 C HETATM 1071 C ASP A 1 61.062 -8.558 10.729 1.00 0.21 C HETATM 1072 O ASP A 1 61.790 -8.680 9.731 1.00 -0.39 O HETATM 1073 N ASP A 1 60.622 -9.592 11.436 1.00 -0.26 N HETATM 1074 CA ASP A 1 61.017 -10.946 11.123 1.00 0.16 C HETATM 1075 C ASP A 1 60.456 -11.418 9.798 1.00 0.21 C HETATM 1076 O ASP A 1 59.264 -11.192 9.481 1.00 -0.39 O HETATM 1077 N ASP A 1 61.317 -12.105 9.038 1.00 -0.26 N HETATM 1078 CA ASP A 1 60.978 -12.667 7.743 1.00 0.14 C HETATM 1079 C ASP A 1 59.802 -13.637 7.869 1.00 0.21 C HETATM 1080 O ASP A 1 58.994 -13.778 6.961 1.00 -0.39 O HETATM 1081 N ASP A 1 59.687 -14.240 9.034 1.00 -0.26 N HETATM 1082 CA ASP A 1 58.662 -15.218 9.312 1.00 0.13 C HETATM 1083 C ASP A 1 57.264 -14.593 9.224 1.00 0.20 C HETATM 1084 O ASP A 1 56.325 -15.205 8.704 1.00 -0.39 O HETATM 1085 N ASP A 1 57.147 -13.358 9.662 1.00 -0.26 N HETATM 1086 CA ASP A 1 55.851 -12.742 9.770 1.00 0.14 C HETATM 1087 C ASP A 1 55.508 -11.926 8.542 1.00 0.21 C HETATM 1088 O ASP A 1 54.495 -12.174 7.911 1.00 -0.39 O HETATM 1089 N ASP A 1 56.376 -11.004 8.176 1.00 -0.26 N HETATM 1090 CA ASP A 1 56.056 -10.018 7.129 1.00 0.13 C HETATM 1091 C ASP A 1 55.866 -10.647 5.740 1.00 0.20 C HETATM 1092 O ASP A 1 55.235 -10.059 4.860 1.00 -0.39 O HETATM 1093 N ASP A 1 56.400 -11.834 5.572 1.00 -0.26 N HETATM 1094 CA ASP A 1 56.276 -12.569 4.350 1.00 0.14 C HETATM 1095 C ASP A 1 54.964 -13.342 4.347 1.00 0.21 C HETATM 1096 O ASP A 1 54.207 -13.291 3.401 1.00 -0.39 O HETATM 1097 N ASP A 1 54.671 -13.984 5.454 1.00 -0.26 N HETATM 1098 CA ASP A 1 53.489 -14.813 5.573 1.00 0.15 C HETATM 1099 C ASP A 1 52.210 -13.963 5.734 1.00 0.21 C HETATM 1100 O ASP A 1 51.112 -14.469 5.621 1.00 -0.39 O HETATM 1101 N ASP A 1 52.386 -12.683 5.982 1.00 -0.26 N HETATM 1102 CA ASP A 1 51.304 -11.761 6.270 1.00 0.15 C HETATM 1103 C ASP A 1 51.188 -10.675 5.197 1.00 0.21 C HETATM 1104 O ASP A 1 50.602 -9.600 5.441 1.00 -0.39 O HETATM 1105 N ASP A 1 51.721 -10.925 4.015 1.00 -0.26 N HETATM 1106 CA ASP A 1 51.743 -9.874 3.026 1.00 0.13 C HETATM 1107 C ASP A 1 50.580 -9.981 2.066 1.00 0.20 C HETATM 1108 O ASP A 1 50.402 -9.122 1.222 1.00 -0.39 O HETATM 1109 N ASP A 1 49.761 -10.993 2.252 1.00 -0.26 N HETATM 1110 CA ASP A 1 48.650 -11.252 1.366 1.00 0.13 C HETATM 1111 C ASP A 1 47.542 -10.199 1.593 1.00 0.21 C HETATM 1112 O ASP A 1 47.467 -9.613 2.677 1.00 -0.39 O HETATM 1113 N ASP A 1 46.681 -9.951 0.592 1.00 -0.25 N HETATM 1114 CA ASP A 1 45.614 -8.945 0.688 1.00 0.13 C HETATM 1115 C ASP A 1 44.682 -9.165 1.873 1.00 0.20 C HETATM 1116 O ASP A 1 44.721 -8.402 2.845 1.00 -0.39 O HETATM 1117 N ASP A 1 43.905 -10.214 1.828 1.00 -0.27 N HETATM 1118 CA ASP A 1 42.966 -10.506 2.876 1.00 0.11 C HETATM 1119 C ASP A 1 42.600 -11.947 2.824 1.00 0.06 C HETATM 1120 O ASP A 1 42.058 -12.383 1.797 1.00 -0.57 O HETATM 1121 OXT ASP A 1 42.867 -12.673 3.791 1.00 -0.57 O HETATM 1122 CB ASP A 1 41.718 -9.636 2.779 1.00 0.04 C HETATM 1123 CG ASP A 1 40.670 -10.013 3.816 1.00 0.04 C HETATM 1124 OD1 ASP A 1 40.788 -9.559 4.977 1.00 -0.57 O HETATM 1125 OD2 ASP A 1 39.723 -10.757 3.496 1.00 -0.57 O HETATM 1126 H106 ASP A 1 41.282 -9.754 1.776 1.00 0.05 H HETATM 1127 H107 ASP A 1 42.006 -8.586 2.933 1.00 0.05 H HETATM 1128 H105 ASP A 1 43.451 -10.302 3.842 1.00 0.07 H HETATM 1129 H104 ASP A 1 43.965 -10.831 1.043 1.00 0.19 H HETATM 1130 CB ASP A 1 44.862 -9.047 -0.648 1.00 -0.01 C HETATM 1131 CG ASP A 1 45.351 -10.302 -1.297 1.00 -0.03 C HETATM 1132 CD ASP A 1 46.705 -10.607 -0.715 1.00 0.04 C HETATM 1133 H102 ASP A 1 46.849 -11.692 -0.606 1.00 0.05 H HETATM 1134 H103 ASP A 1 47.505 -10.193 -1.346 1.00 0.05 H HETATM 1135 H100 ASP A 1 45.432 -10.157 -2.384 1.00 0.03 H HETATM 1136 H101 ASP A 1 44.657 -11.129 -1.089 1.00 0.03 H HETATM 1137 H98 ASP A 1 45.087 -8.176 -1.281 1.00 0.03 H HETATM 1138 H99 ASP A 1 43.777 -9.104 -0.473 1.00 0.03 H HETATM 1139 H97 ASP A 1 46.062 -7.945 0.787 1.00 0.08 H HETATM 1140 CB ASP A 1 48.088 -12.672 1.587 1.00 -0.00 C HETATM 1141 CG ASP A 1 47.338 -12.855 2.886 1.00 0.00 C HETATM 1142 CD ASP A 1 48.182 -13.068 4.102 1.00 0.04 C HETATM 1143 OE1 ASP A 1 48.550 -12.078 4.749 1.00 -0.57 O HETATM 1144 OE2 ASP A 1 48.417 -14.226 4.472 1.00 -0.57 O HETATM 1145 H95 ASP A 1 46.680 -13.729 2.775 1.00 0.04 H HETATM 1146 H96 ASP A 1 46.728 -11.955 3.053 1.00 0.04 H HETATM 1147 H93 ASP A 1 48.929 -13.380 1.574 1.00 0.03 H HETATM 1148 H94 ASP A 1 47.402 -12.902 0.759 1.00 0.03 H HETATM 1149 H92 ASP A 1 49.004 -11.174 0.328 1.00 0.08 H HETATM 1150 H91 ASP A 1 49.912 -11.602 3.031 1.00 0.19 H HETATM 1151 CB ASP A 1 53.123 -9.756 2.307 1.00 -0.01 C HETATM 1152 CG ASP A 1 53.624 -10.919 1.424 1.00 -0.04 C HETATM 1153 CD1 ASP A 1 52.914 -10.963 0.076 1.00 -0.06 C HETATM 1154 H85 ASP A 1 53.303 -11.805 -0.516 1.00 0.02 H HETATM 1155 H86 ASP A 1 53.093 -10.021 -0.464 1.00 0.02 H HETATM 1156 H87 ASP A 1 51.834 -11.095 0.235 1.00 0.02 H HETATM 1157 CD2 ASP A 1 55.120 -10.812 1.220 1.00 -0.06 C HETATM 1158 H88 ASP A 1 55.622 -10.781 2.198 1.00 0.02 H HETATM 1159 H89 ASP A 1 55.349 -9.893 0.661 1.00 0.02 H HETATM 1160 H90 ASP A 1 55.476 -11.684 0.653 1.00 0.02 H HETATM 1161 H84 ASP A 1 53.412 -11.861 1.951 1.00 0.03 H HETATM 1162 H82 ASP A 1 53.879 -9.601 3.091 1.00 0.03 H HETATM 1163 H83 ASP A 1 53.073 -8.865 1.664 1.00 0.03 H HETATM 1164 H81 ASP A 1 51.603 -8.931 3.574 1.00 0.08 H HETATM 1165 H80 ASP A 1 52.102 -11.826 3.809 1.00 0.19 H HETATM 1166 CB ASP A 1 51.542 -11.125 7.636 1.00 0.08 C HETATM 1167 OG ASP A 1 51.605 -12.119 8.655 1.00 -0.39 O HETATM 1168 H79 ASP A 1 52.318 -12.718 8.468 1.00 0.21 H HETATM 1169 H77 ASP A 1 50.718 -10.432 7.859 1.00 0.06 H HETATM 1170 H78 ASP A 1 52.492 -10.570 7.615 1.00 0.06 H HETATM 1171 H76 ASP A 1 50.360 -12.325 6.298 1.00 0.08 H HETATM 1172 H75 ASP A 1 53.320 -12.325 5.971 1.00 0.19 H HETATM 1173 CB ASP A 1 53.649 -15.734 6.781 1.00 0.08 C HETATM 1174 OG ASP A 1 54.889 -16.444 6.735 1.00 -0.39 O HETATM 1175 H74 ASP A 1 55.608 -15.823 6.731 1.00 0.21 H HETATM 1176 H72 ASP A 1 52.822 -16.459 6.790 1.00 0.06 H HETATM 1177 H73 ASP A 1 53.617 -15.129 7.699 1.00 0.06 H HETATM 1178 H71 ASP A 1 53.392 -15.424 4.663 1.00 0.08 H HETATM 1179 H70 ASP A 1 55.283 -13.898 6.240 1.00 0.19 H HETATM 1180 CB ASP A 1 57.485 -13.501 4.180 1.00 0.00 C HETATM 1181 CG ASP A 1 57.387 -14.448 3.028 1.00 -0.04 C HETATM 1182 CD1 ASP A 1 57.022 -15.741 3.090 1.00 0.02 C HETATM 1183 NE1 ASP A 1 57.036 -16.299 1.842 1.00 -0.29 N HETATM 1184 CE2 ASP A 1 57.421 -15.371 0.943 1.00 0.06 C HETATM 1185 CD2 ASP A 1 57.652 -14.179 1.652 1.00 -0.02 C HETATM 1186 CE3 ASP A 1 58.057 -13.060 0.958 1.00 -0.07 C HETATM 1187 CZ3 ASP A 1 58.219 -13.153 -0.402 1.00 -0.08 C HETATM 1188 CH2 ASP A 1 57.984 -14.351 -1.089 1.00 -0.08 C HETATM 1189 CZ2 ASP A 1 57.582 -15.472 -0.432 1.00 -0.04 C HETATM 1190 H67 ASP A 1 57.396 -16.401 -0.958 1.00 0.05 H HETATM 1191 H69 ASP A 1 58.125 -14.385 -2.163 1.00 0.05 H HETATM 1192 H68 ASP A 1 58.536 -12.278 -0.958 1.00 0.05 H HETATM 1193 H66 ASP A 1 58.244 -12.126 1.475 1.00 0.05 H HETATM 1194 H65 ASP A 1 56.791 -17.275 1.623 1.00 0.22 H HETATM 1195 H64 ASP A 1 56.754 -16.268 4.004 1.00 0.08 H HETATM 1196 H62 ASP A 1 57.594 -14.092 5.101 1.00 0.04 H HETATM 1197 H63 ASP A 1 58.380 -12.878 4.036 1.00 0.04 H HETATM 1198 H61 ASP A 1 56.263 -11.860 3.509 1.00 0.08 H HETATM 1199 H60 ASP A 1 56.914 -12.241 6.327 1.00 0.19 H HETATM 1200 CB ASP A 1 57.084 -8.861 7.127 1.00 -0.01 C HETATM 1201 CG ASP A 1 58.402 -8.986 6.329 1.00 -0.04 C HETATM 1202 CD1 ASP A 1 59.336 -7.912 6.749 1.00 -0.06 C HETATM 1203 H54 ASP A 1 60.274 -8.000 6.182 1.00 0.02 H HETATM 1204 H55 ASP A 1 59.547 -8.009 7.824 1.00 0.02 H HETATM 1205 H56 ASP A 1 58.879 -6.931 6.552 1.00 0.02 H HETATM 1206 CD2 ASP A 1 59.088 -10.296 6.495 1.00 -0.06 C HETATM 1207 H57 ASP A 1 58.410 -11.106 6.188 1.00 0.02 H HETATM 1208 H58 ASP A 1 59.368 -10.432 7.550 1.00 0.02 H HETATM 1209 H59 ASP A 1 59.993 -10.318 5.870 1.00 0.02 H HETATM 1210 H53 ASP A 1 58.165 -8.858 5.263 1.00 0.03 H HETATM 1211 H51 ASP A 1 57.366 -8.687 8.176 1.00 0.03 H HETATM 1212 H52 ASP A 1 56.562 -7.975 6.736 1.00 0.03 H HETATM 1213 H50 ASP A 1 55.086 -9.577 7.401 1.00 0.08 H HETATM 1214 H49 ASP A 1 57.272 -10.973 8.619 1.00 0.19 H HETATM 1215 CB ASP A 1 55.753 -11.870 11.033 1.00 0.04 C HETATM 1216 CG ASP A 1 54.387 -11.270 11.269 1.00 0.06 C HETATM 1217 ND1 ASP A 1 54.086 -9.950 11.014 1.00 -0.26 N HETATM 1218 CE1 ASP A 1 52.833 -9.713 11.319 1.00 0.09 C HETATM 1219 NE2 ASP A 1 52.294 -10.833 11.770 1.00 -0.34 N HETATM 1220 CD2 ASP A 1 53.249 -11.824 11.748 1.00 -0.03 C HETATM 1221 H47 ASP A 1 53.114 -12.859 12.058 1.00 0.03 H HETATM 1222 H48 ASP A 1 52.323 -8.756 11.218 1.00 0.11 H HETATM 1223 H46 ASP A 1 54.746 -9.254 10.640 1.00 0.24 H HETATM 1224 H44 ASP A 1 56.479 -11.049 10.942 1.00 0.05 H HETATM 1225 H45 ASP A 1 56.011 -12.493 11.902 1.00 0.05 H HETATM 1226 H43 ASP A 1 55.107 -13.547 9.856 1.00 0.08 H HETATM 1227 H42 ASP A 1 57.964 -12.844 9.922 1.00 0.19 H HETATM 1228 CB ASP A 1 58.885 -15.782 10.711 1.00 -0.00 C HETATM 1229 CG ASP A 1 57.917 -16.875 11.110 1.00 0.00 C HETATM 1230 CD ASP A 1 58.138 -17.340 12.517 1.00 0.04 C HETATM 1231 OE1 ASP A 1 58.931 -18.272 12.728 1.00 -0.57 O HETATM 1232 OE2 ASP A 1 57.522 -16.786 13.437 1.00 -0.57 O HETATM 1233 H40 ASP A 1 58.047 -17.730 10.430 1.00 0.04 H HETATM 1234 H41 ASP A 1 56.891 -16.489 11.021 1.00 0.04 H HETATM 1235 H38 ASP A 1 58.789 -14.958 11.433 1.00 0.03 H HETATM 1236 H39 ASP A 1 59.904 -16.193 10.757 1.00 0.03 H HETATM 1237 H37 ASP A 1 58.734 -16.032 8.576 1.00 0.08 H HETATM 1238 H36 ASP A 1 60.338 -14.011 9.758 1.00 0.19 H HETATM 1239 CB ASP A 1 62.205 -13.368 7.125 1.00 0.02 C HETATM 1240 CG ASP A 1 61.951 -13.962 5.771 1.00 -0.04 C HETATM 1241 CD1 ASP A 1 62.052 -13.186 4.640 1.00 -0.06 C HETATM 1242 CE1 ASP A 1 61.807 -13.720 3.402 1.00 -0.07 C HETATM 1243 CZ ASP A 1 61.458 -15.039 3.281 1.00 -0.07 C HETATM 1244 CE2 ASP A 1 61.354 -15.831 4.396 1.00 -0.07 C HETATM 1245 CD2 ASP A 1 61.599 -15.294 5.632 1.00 -0.06 C HETATM 1246 H32 ASP A 1 61.516 -15.920 6.513 1.00 0.06 H HETATM 1247 H34 ASP A 1 61.080 -16.875 4.300 1.00 0.06 H HETATM 1248 H35 ASP A 1 61.263 -15.458 2.301 1.00 0.06 H HETATM 1249 H33 ASP A 1 61.889 -13.098 2.518 1.00 0.06 H HETATM 1250 H31 ASP A 1 62.328 -12.142 4.729 1.00 0.06 H HETATM 1251 H29 ASP A 1 62.520 -14.175 7.803 1.00 0.05 H HETATM 1252 H30 ASP A 1 63.015 -12.630 7.032 1.00 0.05 H HETATM 1253 H28 ASP A 1 60.677 -11.845 7.076 1.00 0.08 H HETATM 1254 H27 ASP A 1 62.247 -12.239 9.382 1.00 0.19 H HETATM 1255 CB ASP A 1 60.670 -11.968 12.258 1.00 0.09 C HETATM 1256 OG1 ASP A 1 61.120 -13.284 11.894 1.00 -0.39 O HETATM 1257 H23 ASP A 1 60.904 -13.895 12.589 1.00 0.21 H HETATM 1258 CG2 ASP A 1 59.175 -12.018 12.548 1.00 -0.03 C HETATM 1259 H24 ASP A 1 58.981 -12.747 13.349 1.00 0.03 H HETATM 1260 H25 ASP A 1 58.635 -12.320 11.639 1.00 0.03 H HETATM 1261 H26 ASP A 1 58.830 -11.023 12.866 1.00 0.03 H HETATM 1262 H22 ASP A 1 61.192 -11.655 13.174 1.00 0.06 H HETATM 1263 H21 ASP A 1 62.113 -10.937 11.025 1.00 0.08 H HETATM 1264 H20 ASP A 1 60.002 -9.430 12.204 1.00 0.19 H HETATM 1265 CB ASP A 1 59.467 -6.542 10.527 1.00 0.09 C HETATM 1266 OG1 ASP A 1 59.881 -6.026 9.244 1.00 -0.39 O HETATM 1267 H16 ASP A 1 60.550 -5.364 9.371 1.00 0.21 H HETATM 1268 CG2 ASP A 1 58.925 -5.391 11.366 1.00 -0.03 C HETATM 1269 H17 ASP A 1 58.066 -4.935 10.852 1.00 0.03 H HETATM 1270 H18 ASP A 1 59.712 -4.636 11.504 1.00 0.03 H HETATM 1271 H19 ASP A 1 58.605 -5.771 12.347 1.00 0.03 H HETATM 1272 H15 ASP A 1 58.684 -7.301 10.384 1.00 0.06 H HETATM 1273 H14 ASP A 1 60.377 -7.305 12.310 1.00 0.08 H HETATM 1274 H13 ASP A 1 61.751 -5.523 10.553 1.00 0.19 H HETATM 1275 H11 ASP A 1 64.600 -5.411 12.608 1.00 0.08 H HETATM 1276 H12 ASP A 1 64.136 -5.175 10.889 1.00 0.08 H HETATM 1277 H10 ASP A 1 62.239 -4.037 12.749 1.00 0.19 H HETATM 1278 H8 ASP A 1 62.100 -2.044 13.235 1.00 0.08 H HETATM 1279 H9 ASP A 1 63.469 -0.940 12.872 1.00 0.08 H HETATM 1280 H7 ASP A 1 62.510 -0.569 10.706 1.00 0.19 H HETATM 1281 CB ASP A 1 59.135 -1.458 9.434 1.00 0.06 C HETATM 1282 CG ASP A 1 59.882 -2.476 8.633 1.00 0.04 C HETATM 1283 OD1 ASP A 1 60.293 -3.505 9.168 1.00 -0.57 O HETATM 1284 OD2 ASP A 1 60.066 -2.267 7.426 1.00 -0.57 O HETATM 1285 H5 ASP A 1 58.516 -0.857 8.751 1.00 0.05 H HETATM 1286 H6 ASP A 1 58.486 -1.982 10.152 1.00 0.05 H HETATM 1287 H4 ASP A 1 59.435 0.257 10.664 1.00 0.11 H HETATM 1288 H1 ASP A 1 60.524 0.639 8.582 1.00 0.20 H HETATM 1289 H2 ASP A 1 61.640 -0.527 8.901 1.00 0.20 H HETATM 1290 H3 ASP A 1 61.565 0.819 9.845 1.00 0.20 H CONECT 1 2 11 12 13 CONECT 11 1 CONECT 12 1 CONECT 13 1 CONECT 1057 1058 1288 1289 1290 CONECT 1058 1057 1059 1281 1287 CONECT 1059 1058 1060 1061 CONECT 1060 1059 CONECT 1061 1059 1062 1280 CONECT 1062 1061 1063 1278 1279 CONECT 1063 1062 1064 1065 CONECT 1064 1063 CONECT 1065 1063 1066 1277 CONECT 1066 1065 1067 1275 1276 CONECT 1067 1066 1068 1069 CONECT 1068 1067 CONECT 1069 1067 1070 1274 CONECT 1070 1069 1071 1265 1273 CONECT 1071 1070 1072 1073 CONECT 1072 1071 CONECT 1073 1071 1074 1264 CONECT 1074 1073 1075 1255 1263 CONECT 1075 1074 1076 1077 CONECT 1076 1075 CONECT 1077 1075 1078 1254 CONECT 1078 1077 1079 1239 1253 CONECT 1079 1078 1080 1081 CONECT 1080 1079 CONECT 1081 1079 1082 1238 CONECT 1082 1081 1083 1228 1237 CONECT 1083 1082 1084 1085 CONECT 1084 1083 CONECT 1085 1083 1086 1227 CONECT 1086 1085 1087 1215 1226 CONECT 1087 1086 1088 1089 CONECT 1088 1087 CONECT 1089 1087 1090 1214 CONECT 1090 1089 1091 1200 1213 CONECT 1091 1090 1092 1093 CONECT 1092 1091 CONECT 1093 1091 1094 1199 CONECT 1094 1093 1095 1180 1198 CONECT 1095 1094 1096 1097 CONECT 1096 1095 CONECT 1097 1095 1098 1179 CONECT 1098 1097 1099 1173 1178 CONECT 1099 1098 1100 1101 CONECT 1100 1099 CONECT 1101 1099 1102 1172 CONECT 1102 1101 1103 1166 1171 CONECT 1103 1102 1104 1105 CONECT 1104 1103 CONECT 1105 1103 1106 1165 CONECT 1106 1105 1107 1151 1164 CONECT 1107 1106 1108 1109 CONECT 1108 1107 CONECT 1109 1107 1110 1150 CONECT 1110 1109 1111 1140 1149 CONECT 1111 1110 1112 1113 CONECT 1112 1111 CONECT 1113 1111 1114 1132 CONECT 1114 1113 1115 1130 1139 CONECT 1115 1114 1116 1117 CONECT 1116 1115 CONECT 1117 1115 1118 1129 CONECT 1118 1117 1119 1122 1128 CONECT 1119 1118 1120 1121 CONECT 1120 1119 CONECT 1121 1119 CONECT 1122 1118 1123 1126 1127 CONECT 1123 1122 1124 1125 CONECT 1124 1123 CONECT 1125 1123 CONECT 1126 1122 CONECT 1127 1122 CONECT 1128 1118 CONECT 1129 1117 CONECT 1130 1114 1131 1137 1138 CONECT 1131 1130 1132 1135 1136 CONECT 1132 1113 1131 1133 1134 CONECT 1133 1132 CONECT 1134 1132 CONECT 1135 1131 CONECT 1136 1131 CONECT 1137 1130 CONECT 1138 1130 CONECT 1139 1114 CONECT 1140 1110 1141 1147 1148 CONECT 1141 1140 1142 1145 1146 CONECT 1142 1141 1143 1144 CONECT 1143 1142 CONECT 1144 1142 CONECT 1145 1141 CONECT 1146 1141 CONECT 1147 1140 CONECT 1148 1140 CONECT 1149 1110 CONECT 1150 1109 CONECT 1151 1106 1152 1162 1163 CONECT 1152 1151 1153 1157 1161 CONECT 1153 1152 1154 1155 1156 CONECT 1154 1153 CONECT 1155 1153 CONECT 1156 1153 CONECT 1157 1152 1158 1159 1160 CONECT 1158 1157 CONECT 1159 1157 CONECT 1160 1157 CONECT 1161 1152 CONECT 1162 1151 CONECT 1163 1151 CONECT 1164 1106 CONECT 1165 1105 CONECT 1166 1102 1167 1169 1170 CONECT 1167 1166 1168 CONECT 1168 1167 CONECT 1169 1166 CONECT 1170 1166 CONECT 1171 1102 CONECT 1172 1101 CONECT 1173 1098 1174 1176 1177 CONECT 1174 1173 1175 CONECT 1175 1174 CONECT 1176 1173 CONECT 1177 1173 CONECT 1178 1098 CONECT 1179 1097 CONECT 1180 1094 1181 1196 1197 CONECT 1181 1180 1182 1185 CONECT 1182 1181 1183 1195 CONECT 1183 1182 1184 1194 CONECT 1184 1183 1185 1189 CONECT 1185 1181 1184 1186 CONECT 1186 1185 1187 1193 CONECT 1187 1186 1188 1192 CONECT 1188 1187 1189 1191 CONECT 1189 1184 1188 1190 CONECT 1190 1189 CONECT 1191 1188 CONECT 1192 1187 CONECT 1193 1186 CONECT 1194 1183 CONECT 1195 1182 CONECT 1196 1180 CONECT 1197 1180 CONECT 1198 1094 CONECT 1199 1093 CONECT 1200 1090 1201 1211 1212 CONECT 1201 1200 1202 1206 1210 CONECT 1202 1201 1203 1204 1205 CONECT 1203 1202 CONECT 1204 1202 CONECT 1205 1202 CONECT 1206 1201 1207 1208 1209 CONECT 1207 1206 CONECT 1208 1206 CONECT 1209 1206 CONECT 1210 1201 CONECT 1211 1200 CONECT 1212 1200 CONECT 1213 1090 CONECT 1214 1089 CONECT 1215 1086 1216 1224 1225 CONECT 1216 1215 1217 1220 CONECT 1217 1216 1218 1223 CONECT 1218 1217 1219 1222 CONECT 1219 1218 1220 CONECT 1220 1216 1219 1221 CONECT 1221 1220 CONECT 1222 1218 CONECT 1223 1217 CONECT 1224 1215 CONECT 1225 1215 CONECT 1226 1086 CONECT 1227 1085 CONECT 1228 1082 1229 1235 1236 CONECT 1229 1228 1230 1233 1234 CONECT 1230 1229 1231 1232 CONECT 1231 1230 CONECT 1232 1230 CONECT 1233 1229 CONECT 1234 1229 CONECT 1235 1228 CONECT 1236 1228 CONECT 1237 1082 CONECT 1238 1081 CONECT 1239 1078 1240 1251 1252 CONECT 1240 1239 1241 1245 CONECT 1241 1240 1242 1250 CONECT 1242 1241 1243 1249 CONECT 1243 1242 1244 1248 CONECT 1244 1243 1245 1247 CONECT 1245 1240 1244 1246 CONECT 1246 1245 CONECT 1247 1244 CONECT 1248 1243 CONECT 1249 1242 CONECT 1250 1241 CONECT 1251 1239 CONECT 1252 1239 CONECT 1253 1078 CONECT 1254 1077 CONECT 1255 1074 1256 1258 1262 CONECT 1256 1255 1257 CONECT 1257 1256 CONECT 1258 1255 1259 1260 1261 CONECT 1259 1258 CONECT 1260 1258 CONECT 1261 1258 CONECT 1262 1255 CONECT 1263 1074 CONECT 1264 1073 CONECT 1265 1070 1266 1268 1272 CONECT 1266 1265 1267 CONECT 1267 1266 CONECT 1268 1265 1269 1270 1271 CONECT 1269 1268 CONECT 1270 1268 CONECT 1271 1268 CONECT 1272 1265 CONECT 1273 1070 CONECT 1274 1069 CONECT 1275 1066 CONECT 1276 1066 CONECT 1277 1065 CONECT 1278 1062 CONECT 1279 1062 CONECT 1280 1061 CONECT 1281 1058 1282 1285 1286 CONECT 1282 1281 1283 1284 CONECT 1283 1282 CONECT 1284 1282 CONECT 1285 1281 CONECT 1286 1281 CONECT 1287 1058 CONECT 1288 1057 CONECT 1289 1057 CONECT 1290 1057 MASTER 0 0 0 0 0 0 0 0 1289 1 238 9 END
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Entry Information
PDB ID
2mps
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
MDM2(3-109)
Ligand Name
16-mer
EC.Number
E.C.6.3.2.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=3.9uM
Release Year
2015
Protein/NA Sequence
Check fasta file
Primary Reference
(2015) Cell Cycle Vol. 14: pp. 533-543
Ligand Properties
Formula
C
7
9
H
1
1
2
N
1
9
O
2
9
Molecular Weight
1791.840
Exact Mass
1790.790
No. of atoms
239
No. of bonds
243
Polar Surface Area
767.24
LOGP Value
-1.03 (
Computed with XLOGP3
)
-3.42 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 21
No. of Hydrogen Bond Acceptors: 30
No. of Rotatable Bonds: 68
No. of Nitrogen and Oxygen Atoms: 48
No. of Rings: 5
Canonical SMILES
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)O)CCC(=O)O)CC(C)C)CO)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)[NH3+])Cc1ccccc1)CCC(=O)O)Cc1[nH]cnc1)CC(C)C
InChI String
InChI=1S/C79H111N19O29/c1-37(2)23-49(68(115)87-48(19-21-61(107)108)78(125)98-22-12-17-57(98)75(122)93-54(79(126)127)29-63(111)112)89-73(120)55(34-99)95-74(121)56(35-100)94-71(118)52(26-42-30-82-46-16-11-10-15-44(42)46)90-69(116)50(24-38(3)4)88-72(119)53(27-43-31-81-36-85-43)91-67(114)47(18-20-60(105)106)86-70(117)51(25-41-13-8-7-9-14-41)92-76(123)65(40(6)102)97-77(124)64(39(5)101)96-59(104)33-83-58(103)32-84-66(113)45(80)28-62(109)110/h7-11,13-16,30-31,36-40,45,47-57,64-65,82,99-102H,12,17-29,32-35,80H2,1-6H3,(H,81,85)(H,83,103)(H,84,113)(H,86,117)(H,87,115)(H,88,119)(H,89,120)(H,90,116)(H,91,114)(H,92,123)(H,93,122)(H,94,118)(H,95,121)(H,96,104)(H,97,124)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,126,127)/p+1/t39-,40-,45+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,64+,65+/m1/s1
Links to External Databases
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UniProtKB AC
UniProt accession number (AC):
Q00987
O15350
Entrez Gene ID
NCBI Entrez Gene ID:
4193
7161
ASD
Information of known allosteric effects of PDB entries
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