Browse entries in the PDBbind-CN Database
HEADER 4OI6_COMPLEX COMPND 4OI6_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 81 ALA HIS PHE MSE ASP VAL HIS ARG GLY MSE HIS GLY ILE SEQRES 2 A 81 THR SER ASP GLN LEU HIS GLN ALA HIS GLN ALA ASP LEU SEQRES 3 A 81 ALA VAL GLU LYS ASP GLU ASN VAL HIS PHE GLU GLN ALA SEQRES 4 A 81 TRP ALA ASP PRO ALA SER GLY THR ILE TYR CYS LEU SER SEQRES 5 A 81 GLU GLY PRO SER ALA GLU ALA VAL GLN ARG VAL HIS GLU SEQRES 6 A 81 ARG ALA GLY HIS LYS ALA ASP GLU ILE HIS GLU VAL PRO SEQRES 7 A 81 LEU SER ALA SEQRES 1 B 81 ALA HIS PHE MSE ASP VAL HIS ARG GLY MSE HIS GLY ILE SEQRES 2 B 81 THR SER ASP GLN LEU HIS GLN ALA HIS GLN ALA ASP LEU SEQRES 3 B 81 ALA VAL GLU LYS ASP GLU ASN VAL HIS PHE GLU GLN ALA SEQRES 4 B 81 TRP ALA ASP PRO ALA SER GLY THR ILE TYR CYS LEU SER SEQRES 5 B 81 GLU GLY PRO SER ALA GLU ALA VAL GLN ARG VAL HIS GLU SEQRES 6 B 81 ARG ALA GLY HIS LYS ALA ASP GLU ILE HIS GLU VAL PRO SEQRES 7 B 81 LEU SER ALA HET MSE A 5 9 HET MSE A 11 9 HET MSE B 5 9 HET MSE B 11 9 HET NI A 1 1 HET NI A 2 1 HET NI A 3 1 HET NI A 4 1 HET CIT A 259 18 ATOM 1 N ALA A 2 1.603 10.050 13.863 1.00 9.22 N ATOM 2 CA ALA A 2 1.860 9.324 12.616 1.00 9.67 C ATOM 3 C ALA A 2 2.144 7.858 12.937 1.00 11.70 C ATOM 4 O ALA A 2 2.351 7.512 14.111 1.00 10.81 O ATOM 5 CB ALA A 2 3.032 9.943 11.875 1.00 7.98 C ATOM 6 HN3 ALA A 2 2.437 9.983 14.480 1.00 0.00 H ATOM 7 HN2 ALA A 2 0.781 9.632 14.343 1.00 0.00 H ATOM 8 HN1 ALA A 2 1.409 11.049 13.648 1.00 0.00 H ATOM 9 N HIS A 3 2.174 7.010 11.906 1.00 11.59 N ATOM 10 CA HIS A 3 2.487 5.581 12.076 1.00 11.19 C ATOM 11 C HIS A 3 3.752 5.137 11.323 1.00 11.02 C ATOM 12 O HIS A 3 4.012 5.588 10.198 1.00 9.68 O ATOM 13 CB HIS A 3 1.292 4.713 11.672 1.00 12.21 C ATOM 14 CG HIS A 3 0.174 4.740 12.660 1.00 14.95 C ATOM 15 ND1 HIS A 3 -0.826 5.696 12.636 1.00 18.69 N ATOM 16 CD2 HIS A 3 -0.096 3.947 13.726 1.00 18.37 C ATOM 17 CE1 HIS A 3 -1.662 5.479 13.631 1.00 19.10 C ATOM 18 NE2 HIS A 3 -1.242 4.425 14.312 1.00 20.15 N ATOM 19 H HIS A 3 1.970 7.370 10.952 1.00 0.00 H ATOM 20 N PHE A 4 4.532 4.256 11.958 1.00 9.79 N ATOM 21 CA PHE A 4 5.801 3.781 11.397 1.00 9.65 C ATOM 22 C PHE A 4 5.983 2.271 11.492 1.00 9.59 C ATOM 23 O PHE A 4 5.549 1.637 12.457 1.00 8.60 O ATOM 24 CB PHE A 4 6.979 4.469 12.098 1.00 9.46 C ATOM 25 CG PHE A 4 6.945 5.959 11.973 1.00 9.00 C ATOM 26 CD1 PHE A 4 6.304 6.729 12.931 1.00 9.66 C ATOM 27 CD2 PHE A 4 7.501 6.587 10.865 1.00 9.13 C ATOM 28 CE1 PHE A 4 6.243 8.103 12.802 1.00 9.16 C ATOM 29 CE2 PHE A 4 7.446 7.970 10.730 1.00 9.00 C ATOM 30 CZ PHE A 4 6.816 8.719 11.692 1.00 8.91 C ATOM 31 H PHE A 4 4.227 3.894 12.884 1.00 0.00 H HETATM 32 N MSE A 5 6.642 1.710 10.484 1.00 8.66 N HETATM 33 CA MSE A 5 7.048 0.316 10.511 1.00 9.29 C HETATM 34 C MSE A 5 8.555 0.305 10.401 1.00 10.11 C HETATM 35 O MSE A 5 9.108 0.861 9.450 1.00 10.95 O HETATM 36 CB MSE A 5 6.457 -0.447 9.326 1.00 9.25 C HETATM 37 CG MSE A 5 6.848 -1.930 9.319 1.00 9.14 C HETATM 38 SE MSE A 5 5.754 -2.890 10.632 1.00 11.38 S HETATM 39 CE MSE A 5 4.175 -3.132 9.532 1.00 12.16 C HETATM 40 H MSE A 5 6.874 2.287 9.650 1.00 0.00 H ATOM 41 N ASP A 6 9.224 -0.303 11.377 1.00 9.43 N ATOM 42 CA ASP A 6 10.673 -0.399 11.333 1.00 10.05 C ATOM 43 C ASP A 6 11.113 -1.859 11.318 1.00 10.81 C ATOM 44 O ASP A 6 10.362 -2.750 11.713 1.00 9.04 O ATOM 45 CB ASP A 6 11.337 0.405 12.473 1.00 11.65 C ATOM 46 CG ASP A 6 11.109 -0.202 13.856 1.00 11.67 C ATOM 47 OD1 ASP A 6 11.393 -1.402 14.063 1.00 13.67 O ATOM 48 OD2 ASP A 6 10.653 0.537 14.749 1.00 12.25 O ATOM 49 H ASP A 6 8.705 -0.714 12.179 1.00 0.00 H ATOM 50 N VAL A 7 12.327 -2.092 10.832 1.00 11.37 N ATOM 51 CA VAL A 7 12.876 -3.430 10.653 1.00 11.31 C ATOM 52 C VAL A 7 14.269 -3.513 11.257 1.00 12.97 C ATOM 53 O VAL A 7 15.128 -2.624 10.999 1.00 11.60 O ATOM 54 CB VAL A 7 13.025 -3.782 9.175 1.00 11.31 C ATOM 55 CG1 VAL A 7 13.383 -5.257 9.027 1.00 13.76 C ATOM 56 CG2 VAL A 7 11.756 -3.469 8.410 1.00 14.34 C ATOM 57 H VAL A 7 12.916 -1.277 10.565 1.00 0.00 H ATOM 58 N HIS A 8 14.475 -4.571 12.053 1.00 10.65 N ATOM 59 CA HIS A 8 15.801 -4.955 12.550 1.00 13.87 C ATOM 60 C HIS A 8 16.167 -6.289 11.916 1.00 15.35 C ATOM 61 O HIS A 8 15.355 -7.216 11.924 1.00 14.25 O ATOM 62 CB HIS A 8 15.802 -5.184 14.071 1.00 15.14 C ATOM 63 CG HIS A 8 15.356 -4.006 14.881 1.00 16.49 C ATOM 64 ND1 HIS A 8 16.233 -3.223 15.599 1.00 21.36 N ATOM 65 CD2 HIS A 8 14.119 -3.505 15.113 1.00 16.26 C ATOM 66 CE1 HIS A 8 15.556 -2.272 16.228 1.00 17.41 C ATOM 67 NE2 HIS A 8 14.276 -2.422 15.948 1.00 17.44 N ATOM 68 H HIS A 8 13.656 -5.148 12.332 1.00 0.00 H ATOM 69 N ARG A 9 17.382 -6.421 11.397 1.00 13.65 N ATOM 70 CA ARG A 9 17.778 -7.715 10.840 1.00 16.29 C ATOM 71 C ARG A 9 18.908 -8.332 11.643 1.00 15.76 C ATOM 72 O ARG A 9 19.418 -7.706 12.570 1.00 17.29 O ATOM 73 CB ARG A 9 18.147 -7.579 9.361 1.00 14.09 C ATOM 74 CG ARG A 9 17.000 -7.040 8.542 1.00 15.78 C ATOM 75 CD ARG A 9 17.295 -7.068 7.057 1.00 16.12 C ATOM 76 NE ARG A 9 16.256 -6.371 6.302 1.00 18.16 N ATOM 77 CZ ARG A 9 16.322 -5.089 5.959 1.00 17.43 C ATOM 78 NH1 ARG A 9 17.382 -4.365 6.309 1.00 18.88 N ATOM 79 NH2 ARG A 9 15.332 -4.528 5.272 1.00 16.19 N ATOM 80 HE ARG A 9 15.414 -6.911 6.016 1.00 0.00 H ATOM 81 HH12 ARG A 9 17.437 -3.361 6.042 1.00 0.00 H ATOM 82 HH11 ARG A 9 18.155 -4.803 6.849 1.00 0.00 H ATOM 83 HH22 ARG A 9 15.388 -3.524 5.005 1.00 0.00 H ATOM 84 HH21 ARG A 9 14.502 -5.093 5.001 1.00 0.00 H ATOM 85 H ARG A 9 18.042 -5.617 11.387 1.00 0.00 H ATOM 86 N GLY A 10 19.285 -9.560 11.296 1.00 15.86 N ATOM 87 CA GLY A 10 20.384 -10.228 11.969 1.00 15.87 C ATOM 88 C GLY A 10 20.042 -10.829 13.323 1.00 16.75 C ATOM 89 O GLY A 10 20.933 -11.322 14.024 1.00 17.55 O ATOM 90 H GLY A 10 18.783 -10.050 10.528 1.00 0.00 H HETATM 91 N MSE A 11 18.761 -10.802 13.690 1.00 15.34 N HETATM 92 CA MSE A 11 18.325 -11.368 14.964 1.00 13.69 C HETATM 93 C MSE A 11 18.070 -12.872 14.848 1.00 13.27 C HETATM 94 O MSE A 11 17.078 -13.379 15.393 1.00 11.03 O HETATM 95 CB MSE A 11 17.036 -10.691 15.457 1.00 14.17 C HETATM 96 CG MSE A 11 17.131 -9.186 15.657 1.00 19.88 C HETATM 97 SE MSE A 11 18.772 -8.694 16.557 1.00 35.71 S HETATM 98 CE MSE A 11 18.423 -9.543 18.284 1.00 25.24 C HETATM 99 H MSE A 11 18.058 -10.370 13.057 1.00 0.00 H ATOM 100 N HIS A 12 18.943 -13.594 14.148 1.00 12.43 N ATOM 101 CA HIS A 12 18.698 -15.026 13.932 1.00 14.11 C ATOM 102 C HIS A 12 18.596 -15.778 15.263 1.00 11.85 C ATOM 103 O HIS A 12 19.339 -15.496 16.194 1.00 11.09 O ATOM 104 CB HIS A 12 19.798 -15.636 13.054 1.00 13.61 C ATOM 105 CG HIS A 12 21.176 -15.394 13.571 1.00 13.22 C ATOM 106 ND1 HIS A 12 21.825 -16.283 14.406 1.00 14.07 N ATOM 107 CD2 HIS A 12 22.029 -14.354 13.395 1.00 13.28 C ATOM 108 CE1 HIS A 12 23.019 -15.805 14.711 1.00 14.14 C ATOM 109 NE2 HIS A 12 23.174 -14.644 14.104 1.00 14.40 N ATOM 110 H HIS A 12 19.795 -13.145 13.756 1.00 0.00 H ATOM 111 N GLY A 13 17.648 -16.707 15.363 1.00 12.58 N ATOM 112 CA GLY A 13 17.522 -17.532 16.558 1.00 11.44 C ATOM 113 C GLY A 13 16.966 -16.847 17.800 1.00 12.74 C ATOM 114 O GLY A 13 16.906 -17.469 18.861 1.00 10.32 O ATOM 115 H GLY A 13 16.985 -16.847 14.574 1.00 0.00 H ATOM 116 N ILE A 14 16.552 -15.581 17.670 1.00 10.59 N ATOM 117 CA ILE A 14 15.962 -14.829 18.784 1.00 10.41 C ATOM 118 C ILE A 14 14.812 -15.607 19.436 1.00 11.41 C ATOM 119 O ILE A 14 13.996 -16.224 18.743 1.00 11.55 O ATOM 120 CB ILE A 14 15.495 -13.400 18.323 1.00 12.55 C ATOM 121 CG1 ILE A 14 15.115 -12.510 19.505 1.00 11.27 C ATOM 122 CG2 ILE A 14 14.328 -13.461 17.322 1.00 12.03 C ATOM 123 CD1 ILE A 14 14.701 -11.113 19.065 1.00 11.37 C ATOM 124 H ILE A 14 16.652 -15.113 16.747 1.00 0.00 H ATOM 125 N THR A 15 14.762 -15.601 20.767 1.00 9.84 N ATOM 126 CA THR A 15 13.730 -16.344 21.495 1.00 10.32 C ATOM 127 C THR A 15 12.569 -15.431 21.851 1.00 11.10 C ATOM 128 O THR A 15 12.693 -14.205 21.756 1.00 8.48 O ATOM 129 CB THR A 15 14.286 -16.929 22.788 1.00 9.62 C ATOM 130 OG1 THR A 15 14.615 -15.855 23.672 1.00 10.18 O ATOM 131 CG2 THR A 15 15.546 -17.754 22.503 1.00 9.71 C ATOM 132 HG1 THR A 15 14.978 -16.223 24.516 1.00 0.00 H ATOM 133 H THR A 15 15.470 -15.058 21.301 1.00 0.00 H ATOM 134 N SER A 16 11.449 -16.013 22.279 1.00 10.08 N ATOM 135 CA SER A 16 10.314 -15.189 22.707 1.00 12.34 C ATOM 136 C SER A 16 10.735 -14.244 23.847 1.00 12.78 C ATOM 137 O SER A 16 10.420 -13.047 23.819 1.00 12.15 O ATOM 138 CB SER A 16 9.117 -16.053 23.118 1.00 12.53 C ATOM 139 OG SER A 16 8.030 -15.240 23.541 1.00 16.79 O ATOM 140 HG SER A 16 7.756 -14.646 22.798 1.00 0.00 H ATOM 141 H SER A 16 11.380 -17.050 22.309 1.00 0.00 H ATOM 142 N ASP A 17 11.466 -14.784 24.826 1.00 11.24 N ATOM 143 CA ASP A 17 12.016 -13.984 25.926 1.00 11.01 C ATOM 144 C ASP A 17 12.814 -12.782 25.425 1.00 11.87 C ATOM 145 O ASP A 17 12.654 -11.672 25.926 1.00 12.09 O ATOM 146 CB ASP A 17 12.916 -14.845 26.835 1.00 15.24 C ATOM 147 CG ASP A 17 12.125 -15.766 27.751 1.00 15.94 C ATOM 148 OD1 ASP A 17 10.972 -15.420 28.091 1.00 16.28 O ATOM 149 OD2 ASP A 17 12.657 -16.836 28.126 1.00 17.65 O ATOM 150 H ASP A 17 11.652 -15.807 24.808 1.00 0.00 H ATOM 151 N GLN A 18 13.668 -13.001 24.429 1.00 11.85 N ATOM 152 CA GLN A 18 14.514 -11.927 23.928 1.00 11.13 C ATOM 153 C GLN A 18 13.744 -10.858 23.176 1.00 13.04 C ATOM 154 O GLN A 18 14.047 -9.663 23.304 1.00 10.58 O ATOM 155 CB GLN A 18 15.628 -12.480 23.058 1.00 11.30 C ATOM 156 CG GLN A 18 16.737 -13.126 23.863 1.00 10.80 C ATOM 157 CD GLN A 18 17.674 -13.930 22.987 1.00 13.60 C ATOM 158 OE1 GLN A 18 17.327 -14.299 21.853 1.00 10.25 O ATOM 159 NE2 GLN A 18 18.868 -14.218 23.507 1.00 15.56 N ATOM 160 HE22 GLN A 18 19.113 -13.886 24.462 1.00 0.00 H ATOM 161 HE21 GLN A 18 19.554 -14.774 22.958 1.00 0.00 H ATOM 162 H GLN A 18 13.732 -13.948 24.004 1.00 0.00 H ATOM 163 N LEU A 19 12.757 -11.274 22.384 1.00 10.92 N ATOM 164 CA LEU A 19 11.899 -10.289 21.710 1.00 11.52 C ATOM 165 C LEU A 19 11.145 -9.473 22.745 1.00 11.56 C ATOM 166 O LEU A 19 11.044 -8.257 22.623 1.00 11.76 O ATOM 167 CB LEU A 19 10.920 -10.966 20.745 1.00 12.19 C ATOM 168 CG LEU A 19 9.934 -10.027 20.041 1.00 11.13 C ATOM 169 CD1 LEU A 19 10.651 -9.018 19.149 1.00 9.11 C ATOM 170 CD2 LEU A 19 8.945 -10.857 19.232 1.00 11.29 C ATOM 171 H LEU A 19 12.594 -12.291 22.243 1.00 0.00 H ATOM 172 N HIS A 20 10.624 -10.151 23.769 1.00 12.59 N ATOM 173 CA HIS A 20 9.895 -9.476 24.847 1.00 12.73 C ATOM 174 C HIS A 20 10.789 -8.471 25.553 1.00 12.35 C ATOM 175 O HIS A 20 10.358 -7.365 25.875 1.00 12.43 O ATOM 176 CB HIS A 20 9.310 -10.489 25.854 1.00 13.37 C ATOM 177 CG HIS A 20 7.974 -11.032 25.455 1.00 13.33 C ATOM 178 ND1 HIS A 20 7.829 -12.149 24.658 1.00 14.54 N ATOM 179 CD2 HIS A 20 6.718 -10.601 25.726 1.00 13.29 C ATOM 180 CE1 HIS A 20 6.545 -12.388 24.465 1.00 15.15 C ATOM 181 NE2 HIS A 20 5.849 -11.459 25.099 1.00 14.39 N ATOM 182 H HIS A 20 10.738 -11.184 23.803 1.00 0.00 H ATOM 183 N GLN A 21 12.040 -8.863 25.771 1.00 12.92 N ATOM 184 CA GLN A 21 13.048 -8.020 26.409 1.00 12.58 C ATOM 185 C GLN A 21 13.324 -6.764 25.583 1.00 13.51 C ATOM 186 O GLN A 21 13.340 -5.642 26.117 1.00 11.44 O ATOM 187 CB GLN A 21 14.343 -8.827 26.612 1.00 13.95 C ATOM 188 CG GLN A 21 15.534 -8.007 27.132 1.00 15.14 C ATOM 189 CD GLN A 21 16.857 -8.768 27.076 1.00 16.11 C ATOM 190 OE1 GLN A 21 16.891 -10.007 27.101 1.00 15.94 O ATOM 191 NE2 GLN A 21 17.956 -8.025 27.001 1.00 18.65 N ATOM 192 HE22 GLN A 21 17.882 -6.988 26.983 1.00 0.00 H ATOM 193 HE21 GLN A 21 18.890 -8.481 26.961 1.00 0.00 H ATOM 194 H GLN A 21 12.316 -9.820 25.472 1.00 0.00 H ATOM 195 N ALA A 22 13.549 -6.948 24.282 1.00 12.90 N ATOM 196 CA ALA A 22 13.801 -5.806 23.392 1.00 12.20 C ATOM 197 C ALA A 22 12.615 -4.840 23.420 1.00 11.76 C ATOM 198 O ALA A 22 12.767 -3.620 23.619 1.00 10.07 O ATOM 199 CB ALA A 22 14.066 -6.292 21.974 1.00 14.14 C ATOM 200 H ALA A 22 13.546 -7.912 23.892 1.00 0.00 H ATOM 201 N HIS A 23 11.431 -5.415 23.228 1.00 10.93 N ATOM 202 CA HIS A 23 10.179 -4.674 23.256 1.00 10.73 C ATOM 203 C HIS A 23 10.047 -3.852 24.550 1.00 11.76 C ATOM 204 O HIS A 23 9.793 -2.638 24.507 1.00 11.96 O ATOM 205 CB HIS A 23 9.016 -5.653 23.123 1.00 11.07 C ATOM 206 CG HIS A 23 7.698 -4.999 22.869 1.00 13.84 C ATOM 207 ND1 HIS A 23 7.530 -3.987 21.943 1.00 13.76 N ATOM 208 CD2 HIS A 23 6.469 -5.234 23.395 1.00 13.96 C ATOM 209 CE1 HIS A 23 6.261 -3.618 21.926 1.00 12.98 C ATOM 210 NE2 HIS A 23 5.598 -4.359 22.789 1.00 14.26 N ATOM 211 H HIS A 23 11.399 -6.439 23.050 1.00 0.00 H ATOM 212 N GLN A 24 10.232 -4.514 25.691 1.00 11.08 N ATOM 213 CA GLN A 24 10.149 -3.869 27.006 1.00 12.39 C ATOM 214 C GLN A 24 11.143 -2.737 27.110 1.00 10.73 C ATOM 215 O GLN A 24 10.830 -1.692 27.672 1.00 12.32 O ATOM 216 CB GLN A 24 10.418 -4.859 28.154 1.00 13.60 C ATOM 217 CG GLN A 24 9.253 -5.772 28.514 1.00 16.53 C ATOM 218 CD GLN A 24 7.945 -5.012 28.642 1.00 17.38 C ATOM 219 OE1 GLN A 24 7.880 -3.964 29.286 1.00 17.90 O ATOM 220 NE2 GLN A 24 6.901 -5.523 28.003 1.00 19.05 N ATOM 221 HE22 GLN A 24 7.001 -6.411 27.471 1.00 0.00 H ATOM 222 HE21 GLN A 24 5.983 -5.036 28.034 1.00 0.00 H ATOM 223 H GLN A 24 10.444 -5.531 25.648 1.00 0.00 H ATOM 224 N ALA A 25 12.354 -2.954 26.594 1.00 11.24 N ATOM 225 CA ALA A 25 13.365 -1.892 26.588 1.00 12.82 C ATOM 226 C ALA A 25 12.871 -0.671 25.808 1.00 11.03 C ATOM 227 O ALA A 25 13.096 0.466 26.233 1.00 10.08 O ATOM 228 CB ALA A 25 14.709 -2.392 26.035 1.00 10.66 C ATOM 229 H ALA A 25 12.583 -3.885 26.192 1.00 0.00 H ATOM 230 N ASP A 26 12.207 -0.897 24.674 1.00 10.78 N ATOM 231 CA ASP A 26 11.642 0.237 23.901 1.00 12.27 C ATOM 232 C ASP A 26 10.527 0.963 24.664 1.00 11.57 C ATOM 233 O ASP A 26 10.469 2.214 24.725 1.00 11.58 O ATOM 234 CB ASP A 26 11.039 -0.259 22.580 1.00 11.91 C ATOM 235 CG ASP A 26 12.084 -0.607 21.531 1.00 11.93 C ATOM 236 OD1 ASP A 26 13.173 0.002 21.507 1.00 11.36 O ATOM 237 OD2 ASP A 26 11.779 -1.479 20.691 1.00 12.23 O ATOM 238 H ASP A 26 12.085 -1.871 24.330 1.00 0.00 H ATOM 239 N LEU A 27 9.619 0.160 25.214 1.00 11.55 N ATOM 240 CA LEU A 27 8.450 0.666 25.928 1.00 12.38 C ATOM 241 C LEU A 27 8.887 1.484 27.124 1.00 11.82 C ATOM 242 O LEU A 27 8.265 2.487 27.464 1.00 11.11 O ATOM 243 CB LEU A 27 7.544 -0.486 26.389 1.00 11.69 C ATOM 244 CG LEU A 27 6.801 -1.228 25.270 1.00 12.72 C ATOM 245 CD1 LEU A 27 6.257 -2.576 25.757 1.00 11.89 C ATOM 246 CD2 LEU A 27 5.656 -0.364 24.687 1.00 13.41 C ATOM 247 H LEU A 27 9.747 -0.869 25.132 1.00 0.00 H ATOM 248 N ALA A 28 9.974 1.058 27.751 1.00 12.02 N ATOM 249 CA ALA A 28 10.438 1.703 28.974 1.00 12.85 C ATOM 250 C ALA A 28 10.847 3.152 28.730 1.00 12.84 C ATOM 251 O ALA A 28 10.782 3.980 29.645 1.00 10.85 O ATOM 252 CB ALA A 28 11.577 0.915 29.586 1.00 10.55 C ATOM 253 H ALA A 28 10.504 0.251 27.365 1.00 0.00 H ATOM 254 N VAL A 29 11.269 3.476 27.507 1.00 10.50 N ATOM 255 CA VAL A 29 11.718 4.853 27.249 1.00 10.05 C ATOM 256 C VAL A 29 10.933 5.583 26.156 1.00 10.71 C ATOM 257 O VAL A 29 11.257 6.725 25.812 1.00 13.84 O ATOM 258 CB VAL A 29 13.231 4.923 26.923 1.00 12.32 C ATOM 259 CG1 VAL A 29 14.071 4.501 28.128 1.00 13.68 C ATOM 260 CG2 VAL A 29 13.547 4.064 25.704 1.00 12.57 C ATOM 261 H VAL A 29 11.280 2.766 26.747 1.00 0.00 H ATOM 262 N GLU A 30 9.897 4.943 25.623 1.00 11.12 N ATOM 263 CA GLU A 30 9.163 5.524 24.502 1.00 12.31 C ATOM 264 C GLU A 30 8.351 6.770 24.874 1.00 12.84 C ATOM 265 O GLU A 30 8.170 7.666 24.033 1.00 12.25 O ATOM 266 CB GLU A 30 8.235 4.488 23.869 1.00 11.11 C ATOM 267 CG GLU A 30 7.109 4.040 24.781 1.00 11.73 C ATOM 268 CD GLU A 30 6.167 3.064 24.104 1.00 12.86 C ATOM 269 OE1 GLU A 30 6.604 2.371 23.158 1.00 14.26 O ATOM 270 OE2 GLU A 30 4.991 2.990 24.521 1.00 12.36 O ATOM 271 H GLU A 30 9.607 4.021 26.007 1.00 0.00 H ATOM 272 N LYS A 31 7.859 6.829 26.115 1.00 10.56 N ATOM 273 CA LYS A 31 6.915 7.882 26.510 1.00 13.58 C ATOM 274 C LYS A 31 7.516 9.287 26.390 1.00 15.28 C ATOM 275 O LYS A 31 6.820 10.243 26.025 1.00 17.05 O ATOM 276 CB LYS A 31 6.382 7.642 27.934 1.00 16.12 C ATOM 277 CG LYS A 31 5.585 6.332 28.094 1.00 17.38 C ATOM 278 CD LYS A 31 4.795 6.304 29.408 1.00 18.08 C ATOM 279 CE LYS A 31 4.172 4.933 29.679 1.00 20.03 C ATOM 280 NZ LYS A 31 3.534 4.333 28.468 1.00 23.23 N ATOM 281 HZ1 LYS A 31 2.779 4.962 28.127 1.00 0.00 H ATOM 282 HZ2 LYS A 31 4.250 4.214 27.723 1.00 0.00 H ATOM 283 HZ3 LYS A 31 3.130 3.407 28.713 1.00 0.00 H ATOM 284 H LYS A 31 8.150 6.116 26.814 1.00 0.00 H ATOM 285 N ASP A 32 8.810 9.401 26.673 1.00 14.38 N ATOM 286 CA ASP A 32 9.490 10.693 26.617 1.00 18.52 C ATOM 287 C ASP A 32 9.457 11.312 25.217 1.00 16.82 C ATOM 288 O ASP A 32 9.535 12.527 25.069 1.00 15.39 O ATOM 289 CB ASP A 32 10.942 10.552 27.084 1.00 20.16 C ATOM 290 CG ASP A 32 11.055 10.117 28.541 1.00 23.17 C ATOM 291 OD1 ASP A 32 10.217 10.543 29.370 1.00 25.58 O ATOM 292 OD2 ASP A 32 11.988 9.345 28.850 1.00 24.65 O ATOM 293 H ASP A 32 9.349 8.553 26.940 1.00 0.00 H ATOM 294 N GLU A 33 9.350 10.469 24.193 1.00 14.90 N ATOM 295 CA GLU A 33 9.308 10.962 22.819 1.00 13.28 C ATOM 296 C GLU A 33 7.898 10.973 22.245 1.00 13.24 C ATOM 297 O GLU A 33 7.713 11.305 21.067 1.00 13.59 O ATOM 298 CB GLU A 33 10.246 10.159 21.910 1.00 12.69 C ATOM 299 CG GLU A 33 11.735 10.324 22.225 1.00 14.44 C ATOM 300 CD GLU A 33 12.332 11.654 21.732 1.00 14.70 C ATOM 301 OE1 GLU A 33 11.649 12.404 21.000 1.00 13.65 O ATOM 302 OE2 GLU A 33 13.506 11.932 22.068 1.00 15.55 O ATOM 303 H GLU A 33 9.296 9.446 24.373 1.00 0.00 H ATOM 304 N ASN A 34 6.915 10.632 23.078 1.00 12.27 N ATOM 305 CA ASN A 34 5.522 10.529 22.632 1.00 15.69 C ATOM 306 C ASN A 34 5.382 9.421 21.587 1.00 14.63 C ATOM 307 O ASN A 34 4.600 9.535 20.643 1.00 13.53 O ATOM 308 CB ASN A 34 5.017 11.869 22.062 1.00 15.35 C ATOM 309 CG ASN A 34 3.563 12.141 22.395 1.00 21.11 C ATOM 310 OD1 ASN A 34 2.762 11.213 22.573 1.00 24.06 O ATOM 311 ND2 ASN A 34 3.208 13.422 22.474 1.00 19.85 N ATOM 312 HD22 ASN A 34 3.915 14.168 22.317 1.00 0.00 H ATOM 313 HD21 ASN A 34 2.224 13.676 22.693 1.00 0.00 H ATOM 314 H ASN A 34 7.143 10.433 24.073 1.00 0.00 H ATOM 315 N VAL A 35 6.164 8.360 21.762 1.00 13.58 N ATOM 316 CA VAL A 35 6.145 7.221 20.852 1.00 13.20 C ATOM 317 C VAL A 35 5.479 6.031 21.545 1.00 13.42 C ATOM 318 O VAL A 35 5.642 5.845 22.754 1.00 12.47 O ATOM 319 CB VAL A 35 7.586 6.861 20.398 1.00 13.67 C ATOM 320 CG1 VAL A 35 7.662 5.443 19.798 1.00 10.91 C ATOM 321 CG2 VAL A 35 8.112 7.909 19.411 1.00 8.93 C ATOM 322 H VAL A 35 6.811 8.342 22.576 1.00 0.00 H ATOM 323 N HIS A 36 4.700 5.248 20.804 1.00 11.93 N ATOM 324 CA HIS A 36 4.174 4.005 21.363 1.00 13.33 C ATOM 325 C HIS A 36 4.377 2.848 20.397 1.00 14.07 C ATOM 326 O HIS A 36 3.918 2.883 19.243 1.00 13.09 O ATOM 327 CB HIS A 36 2.693 4.120 21.764 1.00 16.40 C ATOM 328 CG HIS A 36 2.111 2.836 22.285 1.00 21.15 C ATOM 329 ND1 HIS A 36 2.750 2.052 23.229 1.00 18.71 N ATOM 330 CD2 HIS A 36 0.956 2.189 21.984 1.00 18.41 C ATOM 331 CE1 HIS A 36 2.017 0.984 23.483 1.00 19.00 C ATOM 332 NE2 HIS A 36 0.922 1.043 22.743 1.00 22.93 N ATOM 333 H HIS A 36 4.466 5.520 19.828 1.00 0.00 H ATOM 334 N PHE A 37 5.069 1.816 20.869 1.00 13.55 N ATOM 335 CA PHE A 37 5.229 0.614 20.071 1.00 14.08 C ATOM 336 C PHE A 37 4.005 -0.271 20.192 1.00 13.22 C ATOM 337 O PHE A 37 3.766 -0.884 21.234 1.00 13.07 O ATOM 338 CB PHE A 37 6.527 -0.109 20.438 1.00 12.99 C ATOM 339 CG PHE A 37 7.741 0.610 19.942 1.00 13.96 C ATOM 340 CD1 PHE A 37 8.474 1.435 20.788 1.00 11.56 C ATOM 341 CD2 PHE A 37 8.101 0.530 18.601 1.00 12.40 C ATOM 342 CE1 PHE A 37 9.587 2.131 20.317 1.00 12.54 C ATOM 343 CE2 PHE A 37 9.212 1.223 18.117 1.00 12.12 C ATOM 344 CZ PHE A 37 9.946 2.032 18.976 1.00 12.24 C ATOM 345 H PHE A 37 5.498 1.870 21.815 1.00 0.00 H ATOM 346 N GLU A 38 3.218 -0.307 19.118 1.00 12.17 N ATOM 347 CA GLU A 38 1.950 -1.013 19.138 1.00 12.70 C ATOM 348 C GLU A 38 2.145 -2.506 18.952 1.00 14.17 C ATOM 349 O GLU A 38 1.555 -3.313 19.671 1.00 13.13 O ATOM 350 CB GLU A 38 1.008 -0.478 18.052 1.00 14.18 C ATOM 351 CG GLU A 38 0.553 0.961 18.277 1.00 14.20 C ATOM 352 CD GLU A 38 -0.273 1.463 17.114 1.00 16.95 C ATOM 353 OE1 GLU A 38 -0.458 0.691 16.150 1.00 20.20 O ATOM 354 OE2 GLU A 38 -0.742 2.614 17.165 1.00 18.14 O ATOM 355 H GLU A 38 3.518 0.180 18.249 1.00 0.00 H ATOM 356 N GLN A 39 2.949 -2.890 17.970 1.00 11.90 N ATOM 357 CA GLN A 39 3.104 -4.320 17.753 1.00 12.67 C ATOM 358 C GLN A 39 4.527 -4.636 17.359 1.00 12.94 C ATOM 359 O GLN A 39 5.185 -3.839 16.690 1.00 11.37 O ATOM 360 CB GLN A 39 2.106 -4.830 16.697 1.00 14.37 C ATOM 361 CG GLN A 39 0.781 -5.430 17.239 1.00 14.44 C ATOM 362 CD GLN A 39 0.931 -6.855 17.789 1.00 14.26 C ATOM 363 OE1 GLN A 39 1.915 -7.187 18.451 1.00 15.40 O ATOM 364 NE2 GLN A 39 -0.053 -7.701 17.507 1.00 14.97 N ATOM 365 HE22 GLN A 39 -0.868 -7.382 16.945 1.00 0.00 H ATOM 366 HE21 GLN A 39 -0.009 -8.682 17.848 1.00 0.00 H ATOM 367 H GLN A 39 3.449 -2.196 17.378 1.00 0.00 H ATOM 368 N ALA A 40 5.011 -5.788 17.815 1.00 10.62 N ATOM 369 CA ALA A 40 6.308 -6.282 17.386 1.00 11.45 C ATOM 370 C ALA A 40 6.178 -7.745 16.979 1.00 11.49 C ATOM 371 O ALA A 40 5.643 -8.568 17.735 1.00 10.88 O ATOM 372 CB ALA A 40 7.320 -6.123 18.483 1.00 12.16 C ATOM 373 H ALA A 40 4.451 -6.345 18.491 1.00 0.00 H ATOM 374 N TRP A 41 6.658 -8.068 15.782 1.00 10.31 N ATOM 375 CA TRP A 41 6.655 -9.444 15.315 1.00 11.76 C ATOM 376 C TRP A 41 8.082 -9.848 14.973 1.00 11.44 C ATOM 377 O TRP A 41 8.820 -9.048 14.414 1.00 11.14 O ATOM 378 CB TRP A 41 5.815 -9.567 14.051 1.00 11.18 C ATOM 379 CG TRP A 41 4.405 -9.066 14.165 1.00 12.76 C ATOM 380 CD1 TRP A 41 3.293 -9.781 14.545 1.00 12.79 C ATOM 381 CD2 TRP A 41 3.948 -7.743 13.844 1.00 13.01 C ATOM 382 NE1 TRP A 41 2.179 -8.966 14.497 1.00 11.91 N ATOM 383 CE2 TRP A 41 2.550 -7.726 14.067 1.00 13.60 C ATOM 384 CE3 TRP A 41 4.587 -6.581 13.405 1.00 12.29 C ATOM 385 CZ2 TRP A 41 1.781 -6.561 13.851 1.00 16.18 C ATOM 386 CZ3 TRP A 41 3.819 -5.426 13.190 1.00 14.24 C ATOM 387 CH2 TRP A 41 2.432 -5.430 13.412 1.00 14.60 C ATOM 388 HE1 TRP A 41 1.211 -9.252 14.749 1.00 0.00 H ATOM 389 H TRP A 41 7.043 -7.322 15.168 1.00 0.00 H ATOM 390 N ALA A 42 8.474 -11.087 15.272 1.00 8.80 N ATOM 391 CA ALA A 42 9.826 -11.537 14.921 1.00 9.63 C ATOM 392 C ALA A 42 9.826 -12.884 14.221 1.00 10.50 C ATOM 393 O ALA A 42 9.038 -13.775 14.554 1.00 8.93 O ATOM 394 CB ALA A 42 10.749 -11.574 16.149 1.00 10.06 C ATOM 395 H ALA A 42 7.820 -11.736 15.755 1.00 0.00 H ATOM 396 N ASP A 43 10.732 -13.010 13.255 1.00 9.93 N ATOM 397 CA ASP A 43 10.986 -14.234 12.528 1.00 10.52 C ATOM 398 C ASP A 43 12.369 -14.695 12.932 1.00 11.88 C ATOM 399 O ASP A 43 13.365 -14.126 12.475 1.00 11.78 O ATOM 400 CB ASP A 43 10.991 -13.952 11.031 1.00 11.53 C ATOM 401 CG ASP A 43 11.363 -15.172 10.209 1.00 13.76 C ATOM 402 OD1 ASP A 43 11.253 -16.302 10.729 1.00 16.24 O ATOM 403 OD2 ASP A 43 11.754 -15.001 9.036 1.00 16.44 O ATOM 404 H ASP A 43 11.295 -12.172 13.006 1.00 0.00 H ATOM 405 N PRO A 44 12.442 -15.729 13.786 1.00 10.54 N ATOM 406 CA PRO A 44 13.753 -16.201 14.257 1.00 12.01 C ATOM 407 C PRO A 44 14.517 -16.939 13.153 1.00 13.14 C ATOM 408 O PRO A 44 15.735 -17.083 13.262 1.00 12.61 O ATOM 409 CB PRO A 44 13.404 -17.171 15.402 1.00 13.25 C ATOM 410 CG PRO A 44 11.898 -17.015 15.644 1.00 13.61 C ATOM 411 CD PRO A 44 11.326 -16.515 14.342 1.00 11.89 C ATOM 412 N ALA A 45 13.818 -17.394 12.109 1.00 12.69 N ATOM 413 CA ALA A 45 14.483 -18.112 11.022 1.00 13.52 C ATOM 414 C ALA A 45 15.346 -17.163 10.191 1.00 14.60 C ATOM 415 O ALA A 45 16.545 -17.392 10.012 1.00 15.82 O ATOM 416 CB ALA A 45 13.472 -18.849 10.137 1.00 12.69 C ATOM 417 H ALA A 45 12.791 -17.236 12.069 1.00 0.00 H ATOM 418 N SER A 46 14.740 -16.103 9.670 1.00 13.09 N ATOM 419 CA SER A 46 15.514 -15.132 8.900 1.00 13.91 C ATOM 420 C SER A 46 16.199 -14.162 9.854 1.00 12.86 C ATOM 421 O SER A 46 17.232 -13.563 9.531 1.00 12.61 O ATOM 422 CB SER A 46 14.633 -14.396 7.878 1.00 14.74 C ATOM 423 OG SER A 46 13.572 -13.689 8.510 1.00 15.81 O ATOM 424 HG SER A 46 13.004 -14.327 9.010 1.00 0.00 H ATOM 425 H SER A 46 13.719 -15.964 9.809 1.00 0.00 H ATOM 426 N GLY A 47 15.638 -14.027 11.050 1.00 12.26 N ATOM 427 CA GLY A 47 16.196 -13.122 12.030 1.00 12.97 C ATOM 428 C GLY A 47 15.670 -11.711 11.818 1.00 15.87 C ATOM 429 O GLY A 47 16.381 -10.736 12.091 1.00 14.95 O ATOM 430 H GLY A 47 14.788 -14.578 11.284 1.00 0.00 H ATOM 431 N THR A 48 14.427 -11.599 11.342 1.00 11.54 N ATOM 432 CA THR A 48 13.871 -10.280 11.035 1.00 12.91 C ATOM 433 C THR A 48 12.816 -9.853 12.055 1.00 14.41 C ATOM 434 O THR A 48 11.896 -10.606 12.355 1.00 12.74 O ATOM 435 CB THR A 48 13.244 -10.243 9.630 1.00 15.63 C ATOM 436 OG1 THR A 48 14.169 -10.787 8.679 1.00 16.42 O ATOM 437 CG2 THR A 48 12.892 -8.793 9.219 1.00 12.92 C ATOM 438 HG1 THR A 48 14.379 -11.723 8.923 1.00 0.00 H ATOM 439 H THR A 48 13.852 -12.452 11.189 1.00 0.00 H ATOM 440 N ILE A 49 12.948 -8.642 12.590 1.00 12.59 N ATOM 441 CA ILE A 49 11.932 -8.103 13.489 1.00 12.60 C ATOM 442 C ILE A 49 11.236 -6.911 12.841 1.00 12.21 C ATOM 443 O ILE A 49 11.907 -6.001 12.326 1.00 12.34 O ATOM 444 CB ILE A 49 12.518 -7.656 14.840 1.00 12.07 C ATOM 445 CG1 ILE A 49 13.327 -8.780 15.488 1.00 12.60 C ATOM 446 CG2 ILE A 49 11.400 -7.183 15.785 1.00 11.66 C ATOM 447 CD1 ILE A 49 13.896 -8.402 16.842 1.00 14.26 C ATOM 448 H ILE A 49 13.787 -8.071 12.364 1.00 0.00 H ATOM 449 N TYR A 50 9.903 -6.921 12.874 1.00 9.83 N ATOM 450 CA TYR A 50 9.079 -5.792 12.425 1.00 11.44 C ATOM 451 C TYR A 50 8.400 -5.103 13.602 1.00 11.56 C ATOM 452 O TYR A 50 7.733 -5.753 14.399 1.00 11.63 O ATOM 453 CB TYR A 50 7.996 -6.285 11.462 1.00 13.81 C ATOM 454 CG TYR A 50 8.535 -6.868 10.176 1.00 13.57 C ATOM 455 CD1 TYR A 50 8.637 -8.246 9.997 1.00 14.79 C ATOM 456 CD2 TYR A 50 8.942 -6.037 9.142 1.00 13.76 C ATOM 457 CE1 TYR A 50 9.134 -8.775 8.807 1.00 16.09 C ATOM 458 CE2 TYR A 50 9.439 -6.552 7.959 1.00 17.14 C ATOM 459 CZ TYR A 50 9.535 -7.916 7.798 1.00 17.25 C ATOM 460 OH TYR A 50 10.033 -8.403 6.614 1.00 25.55 O ATOM 461 HH TYR A 50 10.042 -9.393 6.643 1.00 0.00 H ATOM 462 H TYR A 50 9.424 -7.770 13.236 1.00 0.00 H ATOM 463 N CYS A 51 8.550 -3.786 13.706 1.00 10.26 N ATOM 464 CA CYS A 51 7.876 -3.029 14.761 1.00 10.38 C ATOM 465 C CYS A 51 6.962 -1.944 14.191 1.00 9.60 C ATOM 466 O CYS A 51 7.398 -1.055 13.452 1.00 9.29 O ATOM 467 CB CYS A 51 8.881 -2.407 15.749 1.00 12.01 C ATOM 468 SG CYS A 51 9.839 -3.587 16.760 1.00 16.32 S ATOM 469 H CYS A 51 9.157 -3.285 13.026 1.00 0.00 H ATOM 470 N LEU A 52 5.683 -2.043 14.542 1.00 8.92 N ATOM 471 CA LEU A 52 4.700 -1.020 14.246 1.00 8.92 C ATOM 472 C LEU A 52 4.597 -0.100 15.457 1.00 10.52 C ATOM 473 O LEU A 52 4.330 -0.549 16.595 1.00 10.48 O ATOM 474 CB LEU A 52 3.328 -1.648 13.974 1.00 10.12 C ATOM 475 CG LEU A 52 2.233 -0.593 13.761 1.00 12.16 C ATOM 476 CD1 LEU A 52 2.413 0.114 12.406 1.00 12.32 C ATOM 477 CD2 LEU A 52 0.843 -1.207 13.869 1.00 13.57 C ATOM 478 H LEU A 52 5.374 -2.894 15.053 1.00 0.00 H ATOM 479 N SER A 53 4.806 1.189 15.209 1.00 9.49 N ATOM 480 CA SER A 53 4.732 2.194 16.260 1.00 9.71 C ATOM 481 C SER A 53 3.872 3.366 15.833 1.00 11.42 C ATOM 482 O SER A 53 3.631 3.582 14.636 1.00 11.14 O ATOM 483 CB SER A 53 6.132 2.713 16.606 1.00 12.35 C ATOM 484 OG SER A 53 6.685 3.461 15.533 1.00 11.64 O ATOM 485 HG SER A 53 6.752 2.885 14.731 1.00 0.00 H ATOM 486 H SER A 53 5.028 1.488 14.238 1.00 0.00 H ATOM 487 N GLU A 54 3.422 4.125 16.825 1.00 11.18 N ATOM 488 CA GLU A 54 2.772 5.408 16.609 1.00 12.87 C ATOM 489 C GLU A 54 3.676 6.516 17.171 1.00 13.36 C ATOM 490 O GLU A 54 4.306 6.343 18.219 1.00 12.40 O ATOM 491 CB GLU A 54 1.413 5.401 17.313 1.00 15.05 C ATOM 492 CG GLU A 54 0.656 6.701 17.283 1.00 15.91 C ATOM 493 CD GLU A 54 -0.838 6.476 17.430 1.00 18.01 C ATOM 494 OE1 GLU A 54 -1.242 5.325 17.706 1.00 19.24 O ATOM 495 OE2 GLU A 54 -1.604 7.442 17.254 1.00 19.52 O ATOM 496 H GLU A 54 3.540 3.787 17.801 1.00 0.00 H ATOM 497 N GLY A 55 3.756 7.651 16.479 1.00 12.17 N ATOM 498 CA GLY A 55 4.647 8.708 16.919 1.00 10.39 C ATOM 499 C GLY A 55 4.729 9.911 16.006 1.00 10.67 C ATOM 500 O GLY A 55 4.149 9.927 14.920 1.00 9.82 O ATOM 501 H GLY A 55 3.180 7.780 15.623 1.00 0.00 H ATOM 502 N PRO A 56 5.466 10.939 16.443 1.00 10.58 N ATOM 503 CA PRO A 56 5.476 12.183 15.666 1.00 9.71 C ATOM 504 C PRO A 56 6.394 12.123 14.451 1.00 10.03 C ATOM 505 O PRO A 56 6.150 12.842 13.494 1.00 9.14 O ATOM 506 CB PRO A 56 5.986 13.228 16.673 1.00 11.03 C ATOM 507 CG PRO A 56 6.807 12.436 17.656 1.00 13.53 C ATOM 508 CD PRO A 56 6.177 11.060 17.729 1.00 11.06 C ATOM 509 N SER A 57 7.433 11.295 14.484 1.00 11.35 N ATOM 510 CA SER A 57 8.353 11.216 13.354 1.00 11.38 C ATOM 511 C SER A 57 9.193 9.967 13.443 1.00 9.79 C ATOM 512 O SER A 57 9.258 9.329 14.498 1.00 10.62 O ATOM 513 CB SER A 57 9.303 12.402 13.347 1.00 10.13 C ATOM 514 OG SER A 57 10.231 12.288 14.412 1.00 8.98 O ATOM 515 HG SER A 57 9.743 12.267 15.273 1.00 0.00 H ATOM 516 H SER A 57 7.592 10.699 15.321 1.00 0.00 H ATOM 517 N ALA A 58 9.853 9.631 12.338 1.00 9.27 N ATOM 518 CA ALA A 58 10.807 8.524 12.326 1.00 10.92 C ATOM 519 C ALA A 58 12.019 8.833 13.219 1.00 11.05 C ATOM 520 O ALA A 58 12.596 7.935 13.853 1.00 11.05 O ATOM 521 CB ALA A 58 11.239 8.221 10.898 1.00 10.47 C ATOM 522 H ALA A 58 9.686 10.168 11.463 1.00 0.00 H ATOM 523 N GLU A 59 12.403 10.104 13.268 1.00 11.15 N ATOM 524 CA GLU A 59 13.523 10.524 14.095 1.00 11.09 C ATOM 525 C GLU A 59 13.273 10.156 15.538 1.00 10.00 C ATOM 526 O GLU A 59 14.145 9.615 16.212 1.00 10.94 O ATOM 527 CB GLU A 59 13.717 12.040 13.995 1.00 11.58 C ATOM 528 CG GLU A 59 14.187 12.496 12.647 1.00 13.54 C ATOM 529 CD GLU A 59 14.380 14.000 12.586 1.00 13.18 C ATOM 530 OE1 GLU A 59 13.990 14.709 13.544 1.00 14.59 O ATOM 531 OE2 GLU A 59 14.925 14.469 11.574 1.00 17.42 O ATOM 532 H GLU A 59 11.892 10.813 12.704 1.00 0.00 H ATOM 533 N ALA A 60 12.073 10.464 16.018 1.00 10.52 N ATOM 534 CA ALA A 60 11.719 10.194 17.411 1.00 10.22 C ATOM 535 C ALA A 60 11.792 8.688 17.716 1.00 10.97 C ATOM 536 O ALA A 60 12.383 8.259 18.726 1.00 10.32 O ATOM 537 CB ALA A 60 10.329 10.738 17.708 1.00 9.33 C ATOM 538 H ALA A 60 11.371 10.906 15.390 1.00 0.00 H ATOM 539 N VAL A 61 11.193 7.892 16.827 1.00 9.79 N ATOM 540 CA VAL A 61 11.176 6.443 16.983 1.00 9.70 C ATOM 541 C VAL A 61 12.601 5.912 17.084 1.00 11.36 C ATOM 542 O VAL A 61 12.930 5.094 17.961 1.00 11.03 O ATOM 543 CB VAL A 61 10.470 5.766 15.801 1.00 11.40 C ATOM 544 CG1 VAL A 61 10.524 4.240 15.939 1.00 9.75 C ATOM 545 CG2 VAL A 61 9.013 6.241 15.696 1.00 9.04 C ATOM 546 H VAL A 61 10.726 8.317 16.001 1.00 0.00 H ATOM 547 N GLN A 62 13.454 6.391 16.188 1.00 11.54 N ATOM 548 CA GLN A 62 14.840 5.950 16.193 1.00 11.63 C ATOM 549 C GLN A 62 15.601 6.415 17.452 1.00 13.35 C ATOM 550 O GLN A 62 16.448 5.685 17.967 1.00 14.04 O ATOM 551 CB GLN A 62 15.540 6.386 14.903 1.00 14.64 C ATOM 552 CG GLN A 62 16.696 5.482 14.496 1.00 20.43 C ATOM 553 CD GLN A 62 16.262 4.079 14.047 1.00 20.82 C ATOM 554 OE1 GLN A 62 15.692 3.300 14.826 1.00 17.99 O ATOM 555 NE2 GLN A 62 16.561 3.747 12.789 1.00 16.18 N ATOM 556 HE22 GLN A 62 17.040 4.432 12.170 1.00 0.00 H ATOM 557 HE21 GLN A 62 16.315 2.803 12.428 1.00 0.00 H ATOM 558 H GLN A 62 13.131 7.082 15.481 1.00 0.00 H ATOM 559 N ARG A 63 15.311 7.616 17.950 1.00 11.69 N ATOM 560 CA ARG A 63 15.905 8.054 19.212 1.00 12.54 C ATOM 561 C ARG A 63 15.502 7.110 20.354 1.00 12.09 C ATOM 562 O ARG A 63 16.334 6.758 21.209 1.00 11.93 O ATOM 563 CB ARG A 63 15.522 9.500 19.538 1.00 12.71 C ATOM 564 CG ARG A 63 16.399 10.554 18.856 1.00 13.35 C ATOM 565 CD ARG A 63 16.149 11.960 19.447 1.00 10.51 C ATOM 566 NE ARG A 63 14.738 12.345 19.426 1.00 12.34 N ATOM 567 CZ ARG A 63 14.151 12.996 18.420 1.00 12.78 C ATOM 568 NH1 ARG A 63 14.851 13.343 17.332 1.00 11.10 N ATOM 569 NH2 ARG A 63 12.859 13.309 18.496 1.00 11.71 N ATOM 570 HE ARG A 63 14.154 12.095 20.249 1.00 0.00 H ATOM 571 HH12 ARG A 63 14.384 13.850 16.553 1.00 0.00 H ATOM 572 HH11 ARG A 63 15.861 13.105 17.266 1.00 0.00 H ATOM 573 HH22 ARG A 63 12.400 13.816 17.713 1.00 0.00 H ATOM 574 HH21 ARG A 63 12.309 13.046 19.339 1.00 0.00 H ATOM 575 H ARG A 63 14.659 8.245 17.439 1.00 0.00 H ATOM 576 N VAL A 64 14.238 6.679 20.363 1.00 10.65 N ATOM 577 CA VAL A 64 13.811 5.690 21.363 1.00 12.37 C ATOM 578 C VAL A 64 14.562 4.363 21.219 1.00 12.82 C ATOM 579 O VAL A 64 15.076 3.825 22.211 1.00 12.81 O ATOM 580 CB VAL A 64 12.288 5.435 21.351 1.00 12.67 C ATOM 581 CG1 VAL A 64 11.940 4.296 22.301 1.00 10.75 C ATOM 582 CG2 VAL A 64 11.532 6.707 21.736 1.00 11.39 C ATOM 583 H VAL A 64 13.558 7.042 19.665 1.00 0.00 H ATOM 584 N HIS A 65 14.624 3.828 19.998 1.00 11.11 N ATOM 585 CA HIS A 65 15.359 2.572 19.780 1.00 13.95 C ATOM 586 C HIS A 65 16.812 2.695 20.237 1.00 13.80 C ATOM 587 O HIS A 65 17.387 1.778 20.829 1.00 13.90 O ATOM 588 CB HIS A 65 15.354 2.172 18.300 1.00 14.70 C ATOM 589 CG HIS A 65 14.097 1.505 17.846 1.00 15.28 C ATOM 590 ND1 HIS A 65 13.443 0.544 18.600 1.00 16.53 N ATOM 591 CD2 HIS A 65 13.374 1.642 16.709 1.00 14.32 C ATOM 592 CE1 HIS A 65 12.378 0.127 17.941 1.00 14.61 C ATOM 593 NE2 HIS A 65 12.310 0.775 16.791 1.00 14.12 N ATOM 594 H HIS A 65 14.152 4.299 19.200 1.00 0.00 H ATOM 595 N GLU A 66 17.406 3.833 19.932 1.00 11.67 N ATOM 596 CA GLU A 66 18.801 4.103 20.251 1.00 13.12 C ATOM 597 C GLU A 66 19.006 4.110 21.768 1.00 13.13 C ATOM 598 O GLU A 66 19.909 3.443 22.281 1.00 13.82 O ATOM 599 CB GLU A 66 19.224 5.434 19.623 1.00 15.53 C ATOM 600 CG GLU A 66 20.614 5.898 19.987 1.00 19.42 C ATOM 601 CD GLU A 66 20.961 7.210 19.318 1.00 19.33 C ATOM 602 OE1 GLU A 66 20.025 7.987 19.026 1.00 20.06 O ATOM 603 OE2 GLU A 66 22.161 7.459 19.078 1.00 20.46 O ATOM 604 H GLU A 66 16.855 4.568 19.444 1.00 0.00 H ATOM 605 N ARG A 67 18.158 4.839 22.489 1.00 13.06 N ATOM 606 CA ARG A 67 18.240 4.810 23.947 1.00 14.95 C ATOM 607 C ARG A 67 18.016 3.403 24.509 1.00 14.83 C ATOM 608 O ARG A 67 18.615 3.031 25.515 1.00 14.63 O ATOM 609 CB ARG A 67 17.267 5.807 24.561 1.00 12.76 C ATOM 610 CG ARG A 67 17.645 7.246 24.277 1.00 14.19 C ATOM 611 CD ARG A 67 16.558 8.231 24.667 1.00 12.59 C ATOM 612 NE ARG A 67 16.976 9.592 24.332 1.00 17.20 N ATOM 613 CZ ARG A 67 16.235 10.480 23.672 1.00 16.14 C ATOM 614 NH1 ARG A 67 15.009 10.171 23.265 1.00 16.91 N ATOM 615 NH2 ARG A 67 16.728 11.683 23.421 1.00 16.21 N ATOM 616 HE ARG A 67 17.926 9.889 24.633 1.00 0.00 H ATOM 617 HH12 ARG A 67 14.440 10.873 22.750 1.00 0.00 H ATOM 618 HH11 ARG A 67 14.618 9.227 23.461 1.00 0.00 H ATOM 619 HH22 ARG A 67 16.156 12.382 22.906 1.00 0.00 H ATOM 620 HH21 ARG A 67 17.687 11.928 23.739 1.00 0.00 H ATOM 621 H ARG A 67 17.441 5.426 22.017 1.00 0.00 H ATOM 622 N ALA A 68 17.167 2.624 23.843 1.00 14.96 N ATOM 623 CA ALA A 68 16.832 1.267 24.290 1.00 14.35 C ATOM 624 C ALA A 68 17.954 0.270 23.988 1.00 16.77 C ATOM 625 O ALA A 68 17.989 -0.834 24.544 1.00 19.10 O ATOM 626 CB ALA A 68 15.520 0.807 23.647 1.00 12.25 C ATOM 627 H ALA A 68 16.725 2.990 22.975 1.00 0.00 H ATOM 628 N GLY A 69 18.853 0.651 23.083 1.00 17.63 N ATOM 629 CA GLY A 69 20.044 -0.136 22.808 1.00 17.43 C ATOM 630 C GLY A 69 20.055 -0.905 21.500 1.00 20.32 C ATOM 631 O GLY A 69 20.885 -1.803 21.307 1.00 22.58 O ATOM 632 H GLY A 69 18.699 1.536 22.558 1.00 0.00 H ATOM 633 N HIS A 70 19.131 -0.576 20.603 1.00 18.09 N ATOM 634 CA HIS A 70 19.030 -1.258 19.321 1.00 17.90 C ATOM 635 C HIS A 70 18.408 -0.383 18.229 1.00 18.13 C ATOM 636 O HIS A 70 17.191 -0.436 18.052 1.00 19.48 O ATOM 637 CB HIS A 70 18.213 -2.556 19.477 1.00 18.99 C ATOM 638 CG HIS A 70 17.019 -2.433 20.379 1.00 18.26 C ATOM 639 ND1 HIS A 70 16.861 -3.202 21.518 1.00 18.14 N ATOM 640 CD2 HIS A 70 15.919 -1.640 20.316 1.00 16.83 C ATOM 641 CE1 HIS A 70 15.724 -2.887 22.109 1.00 14.77 C ATOM 642 NE2 HIS A 70 15.130 -1.944 21.402 1.00 15.28 N ATOM 643 H HIS A 70 18.462 0.189 20.823 1.00 0.00 H ATOM 644 N LYS A 71 19.213 0.397 17.514 1.00 15.58 N ATOM 645 CA LYS A 71 18.711 1.192 16.402 1.00 18.34 C ATOM 646 C LYS A 71 18.121 0.250 15.345 1.00 17.11 C ATOM 647 O LYS A 71 18.644 -0.852 15.120 1.00 16.49 O ATOM 648 CB LYS A 71 19.851 2.029 15.808 1.00 20.78 C ATOM 649 CG LYS A 71 19.419 3.157 14.888 1.00 22.56 C ATOM 650 CD LYS A 71 20.601 4.065 14.512 1.00 26.83 C ATOM 651 CE LYS A 71 20.445 5.476 15.097 1.00 33.83 C ATOM 652 NZ LYS A 71 21.729 6.265 15.097 1.00 42.07 N ATOM 653 HZ1 LYS A 71 22.441 5.765 15.667 1.00 0.00 H ATOM 654 HZ2 LYS A 71 22.073 6.366 14.121 1.00 0.00 H ATOM 655 HZ3 LYS A 71 21.556 7.206 15.504 1.00 0.00 H ATOM 656 H LYS A 71 20.224 0.440 17.754 1.00 0.00 H ATOM 657 N ALA A 72 17.018 0.662 14.723 1.00 14.64 N ATOM 658 CA ALA A 72 16.419 -0.121 13.638 1.00 13.59 C ATOM 659 C ALA A 72 17.232 0.072 12.364 1.00 13.89 C ATOM 660 O ALA A 72 17.759 1.160 12.132 1.00 12.83 O ATOM 661 CB ALA A 72 14.981 0.304 13.411 1.00 13.22 C ATOM 662 H ALA A 72 16.573 1.556 15.012 1.00 0.00 H ATOM 663 N ASP A 73 17.325 -0.960 11.530 1.00 12.42 N ATOM 664 CA ASP A 73 18.067 -0.837 10.274 1.00 13.11 C ATOM 665 C ASP A 73 17.271 -0.072 9.235 1.00 12.90 C ATOM 666 O ASP A 73 17.843 0.598 8.375 1.00 11.16 O ATOM 667 CB ASP A 73 18.451 -2.210 9.731 1.00 13.31 C ATOM 668 CG ASP A 73 19.245 -3.014 10.733 1.00 13.58 C ATOM 669 OD1 ASP A 73 20.406 -2.637 11.005 1.00 13.49 O ATOM 670 OD2 ASP A 73 18.695 -3.998 11.269 1.00 14.47 O ATOM 671 H ASP A 73 16.867 -1.862 11.772 1.00 0.00 H ATOM 672 N GLU A 74 15.946 -0.174 9.314 1.00 9.88 N ATOM 673 CA GLU A 74 15.115 0.682 8.471 1.00 11.60 C ATOM 674 C GLU A 74 13.897 1.144 9.219 1.00 10.93 C ATOM 675 O GLU A 74 13.368 0.414 10.043 1.00 10.35 O ATOM 676 CB GLU A 74 14.636 -0.066 7.222 1.00 12.55 C ATOM 677 CG GLU A 74 15.736 -0.520 6.299 1.00 14.05 C ATOM 678 CD GLU A 74 15.193 -0.948 4.958 1.00 13.26 C ATOM 679 OE1 GLU A 74 14.526 -0.104 4.321 1.00 12.76 O ATOM 680 OE2 GLU A 74 15.410 -2.121 4.567 1.00 14.06 O ATOM 681 H GLU A 74 15.508 -0.854 9.967 1.00 0.00 H ATOM 682 N ILE A 75 13.433 2.343 8.899 1.00 10.92 N ATOM 683 CA ILE A 75 12.180 2.839 9.439 1.00 11.48 C ATOM 684 C ILE A 75 11.419 3.629 8.370 1.00 12.07 C ATOM 685 O ILE A 75 11.974 4.529 7.728 1.00 12.69 O ATOM 686 CB ILE A 75 12.395 3.688 10.710 1.00 9.83 C ATOM 687 CG1 ILE A 75 11.090 4.359 11.100 1.00 10.41 C ATOM 688 CG2 ILE A 75 13.470 4.756 10.495 1.00 11.72 C ATOM 689 CD1 ILE A 75 11.054 4.730 12.535 1.00 11.58 C ATOM 690 H ILE A 75 13.978 2.942 8.247 1.00 0.00 H ATOM 691 N HIS A 76 10.153 3.270 8.171 1.00 11.31 N ATOM 692 CA HIS A 76 9.334 3.887 7.133 1.00 11.44 C ATOM 693 C HIS A 76 8.007 4.359 7.707 1.00 10.00 C ATOM 694 O HIS A 76 7.401 3.653 8.504 1.00 9.91 O ATOM 695 CB HIS A 76 9.051 2.868 6.023 1.00 9.13 C ATOM 696 CG HIS A 76 10.275 2.409 5.292 1.00 10.82 C ATOM 697 ND1 HIS A 76 10.807 3.095 4.221 1.00 12.06 N ATOM 698 CD2 HIS A 76 11.065 1.321 5.468 1.00 12.11 C ATOM 699 CE1 HIS A 76 11.875 2.458 3.777 1.00 12.90 C ATOM 700 NE2 HIS A 76 12.051 1.377 4.511 1.00 12.95 N ATOM 701 H HIS A 76 9.736 2.530 8.771 1.00 0.00 H ATOM 702 N GLU A 77 7.540 5.538 7.306 1.00 10.35 N ATOM 703 CA GLU A 77 6.220 5.970 7.758 1.00 10.46 C ATOM 704 C GLU A 77 5.174 5.198 6.962 1.00 9.54 C ATOM 705 O GLU A 77 5.307 5.036 5.746 1.00 8.64 O ATOM 706 CB GLU A 77 6.023 7.477 7.556 1.00 9.04 C ATOM 707 CG GLU A 77 4.842 8.067 8.349 1.00 9.86 C ATOM 708 CD GLU A 77 4.640 9.559 8.086 1.00 10.27 C ATOM 709 OE1 GLU A 77 5.629 10.241 7.753 1.00 11.33 O ATOM 710 OE2 GLU A 77 3.495 10.050 8.203 1.00 10.11 O ATOM 711 H GLU A 77 8.107 6.144 6.679 1.00 0.00 H ATOM 712 N VAL A 78 4.133 4.728 7.639 1.00 8.91 N ATOM 713 CA VAL A 78 3.024 4.069 6.952 1.00 10.19 C ATOM 714 C VAL A 78 1.724 4.858 7.157 1.00 9.49 C ATOM 715 O VAL A 78 0.876 4.477 7.964 1.00 8.96 O ATOM 716 CB VAL A 78 2.879 2.580 7.390 1.00 9.68 C ATOM 717 CG1 VAL A 78 3.983 1.728 6.761 1.00 9.24 C ATOM 718 CG2 VAL A 78 2.942 2.449 8.915 1.00 11.50 C ATOM 719 H VAL A 78 4.106 4.830 8.674 1.00 0.00 H ATOM 720 N PRO A 79 1.557 5.964 6.405 1.00 9.37 N ATOM 721 CA PRO A 79 0.390 6.826 6.649 1.00 9.93 C ATOM 722 C PRO A 79 -0.941 6.166 6.279 1.00 10.62 C ATOM 723 O PRO A 79 -2.004 6.663 6.671 1.00 10.87 O ATOM 724 CB PRO A 79 0.651 8.050 5.756 1.00 10.96 C ATOM 725 CG PRO A 79 1.582 7.555 4.667 1.00 9.69 C ATOM 726 CD PRO A 79 2.373 6.408 5.257 1.00 8.41 C ATOM 727 N LEU A 80 -0.890 5.058 5.545 1.00 9.20 N ATOM 728 CA LEU A 80 -2.112 4.436 5.057 1.00 11.28 C ATOM 729 C LEU A 80 -2.252 3.033 5.630 1.00 11.46 C ATOM 730 O LEU A 80 -1.272 2.285 5.713 1.00 10.42 O ATOM 731 CB LEU A 80 -2.110 4.354 3.531 1.00 10.26 C ATOM 732 CG LEU A 80 -1.961 5.625 2.706 1.00 11.14 C ATOM 733 CD1 LEU A 80 -2.002 5.268 1.227 1.00 14.03 C ATOM 734 CD2 LEU A 80 -3.058 6.593 3.037 1.00 11.73 C ATOM 735 H LEU A 80 0.031 4.632 5.318 1.00 0.00 H ATOM 736 N SER A 81 -3.473 2.669 6.012 1.00 10.47 N ATOM 737 CA SER A 81 -3.713 1.364 6.604 1.00 12.04 C ATOM 738 C SER A 81 -5.061 0.860 6.125 1.00 12.99 C ATOM 739 O SER A 81 -5.943 1.660 5.797 1.00 11.97 O ATOM 740 CB SER A 81 -3.698 1.463 8.123 1.00 12.30 C ATOM 741 OG SER A 81 -4.730 2.324 8.570 1.00 14.75 O ATOM 742 HG SER A 81 -4.595 3.226 8.186 1.00 0.00 H ATOM 743 H SER A 81 -4.267 3.328 5.885 1.00 0.00 H ATOM 744 N ALA A 82 -5.216 -0.461 6.081 1.00 11.24 N ATOM 745 CA ALA A 82 -6.475 -1.086 5.674 1.00 12.18 C ATOM 746 C ALA A 82 -6.693 -2.388 6.426 1.00 13.47 C ATOM 747 O ALA A 82 -5.740 -2.973 6.958 1.00 13.53 O ATOM 748 CB ALA A 82 -6.487 -1.349 4.183 1.00 8.91 C ATOM 749 OXT ALA A 82 -7.821 -2.889 6.488 1.00 12.42 O ATOM 750 H ALA A 82 -4.415 -1.070 6.345 1.00 0.00 H TER 751 ALA A 82 ATOM 752 N ALA B 2 -0.545 -20.257 11.758 1.00 7.88 N ATOM 753 CA ALA B 2 0.704 -19.485 11.739 1.00 11.39 C ATOM 754 C ALA B 2 0.463 -18.038 11.306 1.00 11.80 C ATOM 755 O ALA B 2 -0.556 -17.744 10.669 1.00 11.42 O ATOM 756 CB ALA B 2 1.721 -20.146 10.814 1.00 10.46 C ATOM 757 HN3 ALA B 2 -0.962 -20.263 10.805 1.00 0.00 H ATOM 758 HN2 ALA B 2 -1.211 -19.820 12.426 1.00 0.00 H ATOM 759 HN1 ALA B 2 -0.343 -21.233 12.056 1.00 0.00 H ATOM 760 N HIS B 3 1.395 -17.138 11.637 1.00 9.93 N ATOM 761 CA HIS B 3 1.306 -15.743 11.177 1.00 10.73 C ATOM 762 C HIS B 3 2.464 -15.380 10.242 1.00 11.42 C ATOM 763 O HIS B 3 3.573 -15.922 10.366 1.00 10.59 O ATOM 764 CB HIS B 3 1.301 -14.753 12.347 1.00 11.09 C ATOM 765 CG HIS B 3 0.010 -14.687 13.095 1.00 12.15 C ATOM 766 ND1 HIS B 3 -0.369 -15.640 14.022 1.00 12.18 N ATOM 767 CD2 HIS B 3 -0.982 -13.759 13.086 1.00 11.99 C ATOM 768 CE1 HIS B 3 -1.541 -15.310 14.534 1.00 12.67 C ATOM 769 NE2 HIS B 3 -1.934 -14.173 13.988 1.00 11.23 N ATOM 770 H HIS B 3 2.198 -17.429 12.231 1.00 0.00 H ATOM 771 N PHE B 4 2.205 -14.442 9.330 1.00 10.41 N ATOM 772 CA PHE B 4 3.182 -14.040 8.316 1.00 10.75 C ATOM 773 C PHE B 4 3.161 -12.529 8.096 1.00 9.95 C ATOM 774 O PHE B 4 2.102 -11.890 8.166 1.00 8.30 O ATOM 775 CB PHE B 4 2.906 -14.778 6.992 1.00 11.40 C ATOM 776 CG PHE B 4 2.830 -16.277 7.152 1.00 11.05 C ATOM 777 CD1 PHE B 4 1.631 -16.893 7.507 1.00 10.97 C ATOM 778 CD2 PHE B 4 3.963 -17.061 6.981 1.00 9.21 C ATOM 779 CE1 PHE B 4 1.564 -18.267 7.687 1.00 11.37 C ATOM 780 CE2 PHE B 4 3.904 -18.443 7.165 1.00 12.19 C ATOM 781 CZ PHE B 4 2.705 -19.042 7.511 1.00 11.67 C ATOM 782 H PHE B 4 1.274 -13.979 9.339 1.00 0.00 H HETATM 783 N MSE B 5 4.346 -11.963 7.868 1.00 10.21 N HETATM 784 CA MSE B 5 4.457 -10.585 7.401 1.00 10.85 C HETATM 785 C MSE B 5 4.986 -10.696 5.988 1.00 12.14 C HETATM 786 O MSE B 5 6.005 -11.360 5.747 1.00 12.11 O HETATM 787 CB MSE B 5 5.436 -9.771 8.260 1.00 10.64 C HETATM 788 CG MSE B 5 5.559 -8.293 7.815 1.00 12.91 C HETATM 789 SE MSE B 5 3.904 -7.282 8.214 1.00 12.87 S HETATM 790 CE MSE B 5 4.189 -7.023 10.137 1.00 12.35 C HETATM 791 H MSE B 5 5.212 -12.517 8.027 1.00 0.00 H ATOM 792 N ASP B 6 4.285 -10.086 5.043 1.00 11.56 N ATOM 793 CA ASP B 6 4.756 -10.087 3.674 1.00 11.36 C ATOM 794 C ASP B 6 4.885 -8.661 3.153 1.00 10.88 C ATOM 795 O ASP B 6 4.236 -7.739 3.644 1.00 11.14 O ATOM 796 CB ASP B 6 3.899 -10.997 2.760 1.00 11.55 C ATOM 797 CG ASP B 6 2.530 -10.396 2.405 1.00 15.26 C ATOM 798 OD1 ASP B 6 2.467 -9.283 1.817 1.00 13.67 O ATOM 799 OD2 ASP B 6 1.509 -11.064 2.694 1.00 12.17 O ATOM 800 H ASP B 6 3.395 -9.606 5.285 1.00 0.00 H ATOM 801 N VAL B 7 5.750 -8.490 2.166 1.00 11.85 N ATOM 802 CA VAL B 7 6.051 -7.191 1.601 1.00 12.83 C ATOM 803 C VAL B 7 5.855 -7.223 0.090 1.00 17.21 C ATOM 804 O VAL B 7 6.265 -8.203 -0.577 1.00 13.18 O ATOM 805 CB VAL B 7 7.499 -6.812 1.917 1.00 14.68 C ATOM 806 CG1 VAL B 7 7.822 -5.421 1.360 1.00 16.83 C ATOM 807 CG2 VAL B 7 7.729 -6.854 3.419 1.00 14.32 C ATOM 808 H VAL B 7 6.235 -9.325 1.779 1.00 0.00 H ATOM 809 N HIS B 8 5.185 -6.177 -0.418 1.00 13.21 N ATOM 810 CA HIS B 8 5.109 -5.875 -1.845 1.00 15.13 C ATOM 811 C HIS B 8 5.871 -4.571 -2.048 1.00 18.89 C ATOM 812 O HIS B 8 5.557 -3.572 -1.391 1.00 18.30 O ATOM 813 CB HIS B 8 3.667 -5.619 -2.306 1.00 16.81 C ATOM 814 CG HIS B 8 2.745 -6.790 -2.159 1.00 19.99 C ATOM 815 ND1 HIS B 8 2.155 -7.130 -0.960 1.00 19.97 N ATOM 816 CD2 HIS B 8 2.291 -7.682 -3.073 1.00 17.78 C ATOM 817 CE1 HIS B 8 1.387 -8.193 -1.139 1.00 20.04 C ATOM 818 NE2 HIS B 8 1.450 -8.544 -2.407 1.00 21.28 N ATOM 819 H HIS B 8 4.691 -5.544 0.243 1.00 0.00 H ATOM 820 N ARG B 9 6.850 -4.565 -2.951 1.00 17.70 N ATOM 821 CA ARG B 9 7.668 -3.372 -3.176 1.00 19.11 C ATOM 822 C ARG B 9 7.397 -2.769 -4.545 1.00 21.30 C ATOM 823 O ARG B 9 6.674 -3.350 -5.363 1.00 20.50 O ATOM 824 CB ARG B 9 9.161 -3.702 -3.053 1.00 20.20 C ATOM 825 CG ARG B 9 9.574 -4.386 -1.766 1.00 20.99 C ATOM 826 CD ARG B 9 11.098 -4.578 -1.687 1.00 20.83 C ATOM 827 NE ARG B 9 11.550 -5.904 -2.119 1.00 22.05 N ATOM 828 CZ ARG B 9 11.995 -6.844 -1.287 1.00 20.99 C ATOM 829 NH1 ARG B 9 12.045 -6.605 0.015 1.00 20.46 N ATOM 830 NH2 ARG B 9 12.391 -8.026 -1.748 1.00 23.08 N ATOM 831 HE ARG B 9 11.521 -6.124 -3.135 1.00 0.00 H ATOM 832 HH12 ARG B 9 12.392 -7.338 0.665 1.00 0.00 H ATOM 833 HH11 ARG B 9 11.737 -5.684 0.387 1.00 0.00 H ATOM 834 HH22 ARG B 9 12.737 -8.752 -1.089 1.00 0.00 H ATOM 835 HH21 ARG B 9 12.355 -8.225 -2.768 1.00 0.00 H ATOM 836 H ARG B 9 7.037 -5.424 -3.507 1.00 0.00 H ATOM 837 N GLY B 10 7.977 -1.597 -4.794 1.00 22.26 N ATOM 838 CA GLY B 10 7.850 -0.947 -6.085 1.00 19.60 C ATOM 839 C GLY B 10 6.436 -0.558 -6.480 1.00 25.72 C ATOM 840 O GLY B 10 6.095 -0.573 -7.668 1.00 30.13 O ATOM 841 H GLY B 10 8.534 -1.137 -4.046 1.00 0.00 H HETATM 842 N MSE B 11 5.608 -0.202 -5.500 1.00 25.43 N HETATM 843 CA MSE B 11 4.244 0.228 -5.794 1.00 26.10 C HETATM 844 C MSE B 11 4.219 1.675 -6.300 1.00 29.96 C HETATM 845 O MSE B 11 4.905 2.547 -5.763 1.00 27.19 O HETATM 846 CB MSE B 11 3.343 0.087 -4.563 1.00 27.45 C HETATM 847 CG MSE B 11 3.179 -1.337 -4.043 1.00 26.70 C HETATM 848 SE MSE B 11 2.219 -2.461 -5.310 1.00 56.24 S HETATM 849 CE MSE B 11 3.542 -3.904 -5.440 1.00 20.49 C HETATM 850 H MSE B 11 5.937 -0.231 -4.514 1.00 0.00 H ATOM 851 N HIS B 12 3.417 1.924 -7.330 1.00 29.34 N ATOM 852 CA HIS B 12 3.348 3.241 -7.960 1.00 31.07 C ATOM 853 C HIS B 12 2.113 4.042 -7.505 1.00 31.22 C ATOM 854 O HIS B 12 0.970 3.653 -7.770 1.00 32.67 O ATOM 855 CB HIS B 12 3.407 3.071 -9.489 1.00 29.06 C ATOM 856 CG HIS B 12 2.772 4.181 -10.266 1.00 31.56 C ATOM 857 ND1 HIS B 12 3.296 5.455 -10.315 1.00 33.58 N ATOM 858 CD2 HIS B 12 1.668 4.196 -11.052 1.00 31.77 C ATOM 859 CE1 HIS B 12 2.532 6.213 -11.084 1.00 36.29 C ATOM 860 NE2 HIS B 12 1.540 5.474 -11.543 1.00 37.38 N ATOM 861 H HIS B 12 2.819 1.157 -7.700 1.00 0.00 H ATOM 862 N GLY B 13 2.364 5.145 -6.798 1.00 28.28 N ATOM 863 CA GLY B 13 1.322 6.062 -6.349 1.00 25.91 C ATOM 864 C GLY B 13 0.148 5.464 -5.582 1.00 23.00 C ATOM 865 O GLY B 13 -1.007 5.678 -5.958 1.00 23.06 O ATOM 866 H GLY B 13 3.352 5.362 -6.555 1.00 0.00 H ATOM 867 N ILE B 14 0.436 4.722 -4.513 1.00 20.13 N ATOM 868 CA ILE B 14 -0.602 4.117 -3.686 1.00 18.43 C ATOM 869 C ILE B 14 -1.426 5.192 -3.005 1.00 15.76 C ATOM 870 O ILE B 14 -0.869 6.078 -2.364 1.00 13.03 O ATOM 871 CB ILE B 14 -0.006 3.290 -2.517 1.00 18.62 C ATOM 872 CG1 ILE B 14 1.015 2.275 -3.006 1.00 20.29 C ATOM 873 CG2 ILE B 14 -1.111 2.588 -1.750 1.00 19.70 C ATOM 874 CD1 ILE B 14 1.610 1.435 -1.876 1.00 19.79 C ATOM 875 H ILE B 14 1.433 4.569 -4.260 1.00 0.00 H ATOM 876 N THR B 15 -2.747 5.089 -3.111 1.00 14.48 N ATOM 877 CA THR B 15 -3.670 5.941 -2.360 1.00 14.18 C ATOM 878 C THR B 15 -4.443 5.055 -1.377 1.00 14.23 C ATOM 879 O THR B 15 -4.410 3.823 -1.486 1.00 13.46 O ATOM 880 CB THR B 15 -4.697 6.583 -3.291 1.00 14.22 C ATOM 881 OG1 THR B 15 -5.379 5.540 -3.993 1.00 14.62 O ATOM 882 CG2 THR B 15 -4.024 7.505 -4.302 1.00 13.55 C ATOM 883 HG1 THR B 15 -5.833 4.948 -3.342 1.00 0.00 H ATOM 884 H THR B 15 -3.141 4.373 -3.754 1.00 0.00 H ATOM 885 N SER B 16 -5.162 5.660 -0.435 1.00 13.41 N ATOM 886 CA SER B 16 -5.957 4.850 0.489 1.00 13.04 C ATOM 887 C SER B 16 -6.974 4.012 -0.271 1.00 13.81 C ATOM 888 O SER B 16 -7.193 2.858 0.078 1.00 10.85 O ATOM 889 CB SER B 16 -6.658 5.710 1.531 1.00 14.08 C ATOM 890 OG SER B 16 -7.341 6.783 0.908 1.00 20.22 O ATOM 891 HG SER B 16 -7.791 7.332 1.598 1.00 0.00 H ATOM 892 H SER B 16 -5.159 6.697 -0.356 1.00 0.00 H ATOM 893 N ASP B 17 -7.592 4.588 -1.305 1.00 14.55 N ATOM 894 CA ASP B 17 -8.512 3.831 -2.161 1.00 15.58 C ATOM 895 C ASP B 17 -7.860 2.587 -2.763 1.00 11.99 C ATOM 896 O ASP B 17 -8.430 1.493 -2.713 1.00 14.18 O ATOM 897 CB ASP B 17 -9.072 4.717 -3.282 1.00 17.67 C ATOM 898 CG ASP B 17 -10.079 5.745 -2.771 1.00 22.19 C ATOM 899 OD1 ASP B 17 -10.408 5.711 -1.562 1.00 22.84 O ATOM 900 OD2 ASP B 17 -10.546 6.581 -3.581 1.00 19.90 O ATOM 901 H ASP B 17 -7.418 5.593 -1.508 1.00 0.00 H ATOM 902 N GLN B 18 -6.671 2.760 -3.340 1.00 13.41 N ATOM 903 CA GLN B 18 -5.940 1.642 -3.945 1.00 13.30 C ATOM 904 C GLN B 18 -5.543 0.587 -2.924 1.00 12.42 C ATOM 905 O GLN B 18 -5.665 -0.601 -3.191 1.00 11.38 O ATOM 906 CB GLN B 18 -4.704 2.134 -4.708 1.00 15.63 C ATOM 907 CG GLN B 18 -5.036 2.741 -6.058 1.00 18.93 C ATOM 908 CD GLN B 18 -3.885 3.534 -6.670 1.00 24.14 C ATOM 909 OE1 GLN B 18 -2.754 3.522 -6.166 1.00 25.19 O ATOM 910 NE2 GLN B 18 -4.175 4.232 -7.770 1.00 21.18 N ATOM 911 HE22 GLN B 18 -5.139 4.213 -8.159 1.00 0.00 H ATOM 912 HE21 GLN B 18 -3.437 4.795 -8.238 1.00 0.00 H ATOM 913 H GLN B 18 -6.251 3.711 -3.362 1.00 0.00 H ATOM 914 N LEU B 19 -5.061 1.021 -1.760 1.00 12.91 N ATOM 915 CA LEU B 19 -4.738 0.091 -0.674 1.00 11.71 C ATOM 916 C LEU B 19 -5.969 -0.683 -0.226 1.00 10.55 C ATOM 917 O LEU B 19 -5.911 -1.897 -0.005 1.00 9.13 O ATOM 918 CB LEU B 19 -4.142 0.826 0.540 1.00 10.14 C ATOM 919 CG LEU B 19 -3.789 -0.155 1.668 1.00 10.60 C ATOM 920 CD1 LEU B 19 -2.763 -1.154 1.157 1.00 9.71 C ATOM 921 CD2 LEU B 19 -3.288 0.551 2.942 1.00 8.98 C ATOM 922 H LEU B 19 -4.911 2.040 -1.619 1.00 0.00 H ATOM 923 N HIS B 20 -7.076 0.041 -0.062 1.00 9.83 N ATOM 924 CA HIS B 20 -8.346 -0.567 0.326 1.00 12.45 C ATOM 925 C HIS B 20 -8.718 -1.646 -0.677 1.00 12.36 C ATOM 926 O HIS B 20 -9.145 -2.745 -0.296 1.00 11.56 O ATOM 927 CB HIS B 20 -9.467 0.486 0.419 1.00 11.11 C ATOM 928 CG HIS B 20 -10.821 -0.091 0.698 1.00 13.74 C ATOM 929 ND1 HIS B 20 -11.719 -0.412 -0.300 1.00 11.94 N ATOM 930 CD2 HIS B 20 -11.430 -0.422 1.867 1.00 14.68 C ATOM 931 CE1 HIS B 20 -12.821 -0.900 0.238 1.00 12.80 C ATOM 932 NE2 HIS B 20 -12.673 -0.917 1.551 1.00 12.86 N ATOM 933 H HIS B 20 -7.034 1.069 -0.215 1.00 0.00 H ATOM 934 N GLN B 21 -8.552 -1.345 -1.962 1.00 10.94 N ATOM 935 CA GLN B 21 -8.918 -2.326 -2.990 1.00 11.70 C ATOM 936 C GLN B 21 -7.967 -3.540 -3.084 1.00 12.74 C ATOM 937 O GLN B 21 -8.418 -4.665 -3.298 1.00 10.66 O ATOM 938 CB GLN B 21 -9.110 -1.658 -4.359 1.00 12.50 C ATOM 939 CG GLN B 21 -9.269 -2.653 -5.532 1.00 13.42 C ATOM 940 CD GLN B 21 -10.550 -3.490 -5.468 1.00 16.31 C ATOM 941 OE1 GLN B 21 -11.552 -3.076 -4.861 1.00 14.95 O ATOM 942 NE2 GLN B 21 -10.523 -4.683 -6.104 1.00 13.66 N ATOM 943 HE22 GLN B 21 -9.661 -4.989 -6.600 1.00 0.00 H ATOM 944 HE21 GLN B 21 -11.364 -5.295 -6.098 1.00 0.00 H ATOM 945 H GLN B 21 -8.165 -0.420 -2.237 1.00 0.00 H ATOM 946 N ALA B 22 -6.659 -3.322 -2.931 1.00 11.33 N ATOM 947 CA ALA B 22 -5.709 -4.444 -2.954 1.00 12.25 C ATOM 948 C ALA B 22 -6.028 -5.401 -1.797 1.00 11.25 C ATOM 949 O ALA B 22 -6.085 -6.649 -1.942 1.00 11.36 O ATOM 950 CB ALA B 22 -4.273 -3.926 -2.855 1.00 12.59 C ATOM 951 H ALA B 22 -6.310 -2.352 -2.795 1.00 0.00 H ATOM 952 N HIS B 23 -6.258 -4.794 -0.643 1.00 10.57 N ATOM 953 CA HIS B 23 -6.647 -5.549 0.544 1.00 11.65 C ATOM 954 C HIS B 23 -7.978 -6.303 0.345 1.00 11.53 C ATOM 955 O HIS B 23 -8.094 -7.485 0.680 1.00 11.15 O ATOM 956 CB HIS B 23 -6.732 -4.603 1.737 1.00 11.16 C ATOM 957 CG HIS B 23 -6.731 -5.298 3.054 1.00 12.63 C ATOM 958 ND1 HIS B 23 -5.883 -6.349 3.342 1.00 13.25 N ATOM 959 CD2 HIS B 23 -7.461 -5.087 4.176 1.00 13.63 C ATOM 960 CE1 HIS B 23 -6.102 -6.761 4.575 1.00 12.83 C ATOM 961 NE2 HIS B 23 -7.054 -6.013 5.105 1.00 12.31 N ATOM 962 H HIS B 23 -6.160 -3.761 -0.581 1.00 0.00 H ATOM 963 N GLN B 24 -8.980 -5.624 -0.199 1.00 10.42 N ATOM 964 CA GLN B 24 -10.260 -6.261 -0.489 1.00 11.98 C ATOM 965 C GLN B 24 -10.107 -7.422 -1.486 1.00 11.74 C ATOM 966 O GLN B 24 -10.765 -8.450 -1.352 1.00 10.26 O ATOM 967 CB GLN B 24 -11.263 -5.221 -1.010 1.00 14.75 C ATOM 968 CG GLN B 24 -12.664 -5.754 -1.303 1.00 15.45 C ATOM 969 CD GLN B 24 -13.521 -4.726 -2.033 1.00 18.16 C ATOM 970 OE1 GLN B 24 -14.166 -3.878 -1.407 1.00 19.85 O ATOM 971 NE2 GLN B 24 -13.515 -4.786 -3.365 1.00 14.89 N ATOM 972 HE22 GLN B 24 -12.957 -5.517 -3.850 1.00 0.00 H ATOM 973 HE21 GLN B 24 -14.068 -4.101 -3.919 1.00 0.00 H ATOM 974 H GLN B 24 -8.850 -4.617 -0.423 1.00 0.00 H ATOM 975 N ALA B 25 -9.225 -7.272 -2.471 1.00 12.44 N ATOM 976 CA ALA B 25 -8.990 -8.344 -3.443 1.00 12.82 C ATOM 977 C ALA B 25 -8.421 -9.572 -2.751 1.00 13.01 C ATOM 978 O ALA B 25 -8.789 -10.709 -3.102 1.00 10.39 O ATOM 979 CB ALA B 25 -8.060 -7.888 -4.554 1.00 14.06 C ATOM 980 H ALA B 25 -8.695 -6.381 -2.553 1.00 0.00 H ATOM 981 N ASP B 26 -7.504 -9.366 -1.802 1.00 10.88 N ATOM 982 CA ASP B 26 -7.010 -10.519 -1.031 1.00 11.53 C ATOM 983 C ASP B 26 -8.118 -11.140 -0.165 1.00 11.88 C ATOM 984 O ASP B 26 -8.303 -12.374 -0.122 1.00 10.65 O ATOM 985 CB ASP B 26 -5.844 -10.113 -0.125 1.00 12.20 C ATOM 986 CG ASP B 26 -4.571 -9.802 -0.896 1.00 14.39 C ATOM 987 OD1 ASP B 26 -4.280 -10.476 -1.908 1.00 14.59 O ATOM 988 OD2 ASP B 26 -3.847 -8.877 -0.476 1.00 16.41 O ATOM 989 H ASP B 26 -7.145 -8.409 -1.611 1.00 0.00 H ATOM 990 N LEU B 27 -8.846 -10.277 0.544 1.00 10.50 N ATOM 991 CA LEU B 27 -9.897 -10.742 1.458 1.00 12.29 C ATOM 992 C LEU B 27 -10.973 -11.549 0.738 1.00 12.17 C ATOM 993 O LEU B 27 -11.517 -12.509 1.290 1.00 10.06 O ATOM 994 CB LEU B 27 -10.546 -9.572 2.179 1.00 10.59 C ATOM 995 CG LEU B 27 -9.676 -8.895 3.235 1.00 12.61 C ATOM 996 CD1 LEU B 27 -10.234 -7.511 3.543 1.00 13.41 C ATOM 997 CD2 LEU B 27 -9.585 -9.758 4.511 1.00 9.52 C ATOM 998 H LEU B 27 -8.666 -9.257 0.448 1.00 0.00 H ATOM 999 N ALA B 28 -11.270 -11.151 -0.496 1.00 10.35 N ATOM 1000 CA ALA B 28 -12.342 -11.776 -1.278 1.00 10.32 C ATOM 1001 C ALA B 28 -12.103 -13.261 -1.539 1.00 13.25 C ATOM 1002 O ALA B 28 -13.056 -14.051 -1.666 1.00 10.99 O ATOM 1003 CB ALA B 28 -12.517 -11.041 -2.581 1.00 11.01 C ATOM 1004 H ALA B 28 -10.725 -10.373 -0.919 1.00 0.00 H ATOM 1005 N VAL B 29 -10.835 -13.649 -1.650 1.00 10.73 N ATOM 1006 CA VAL B 29 -10.540 -15.031 -2.009 1.00 12.02 C ATOM 1007 C VAL B 29 -9.725 -15.789 -0.963 1.00 13.76 C ATOM 1008 O VAL B 29 -9.369 -16.948 -1.186 1.00 15.09 O ATOM 1009 CB VAL B 29 -9.834 -15.120 -3.376 1.00 13.25 C ATOM 1010 CG1 VAL B 29 -10.756 -14.637 -4.490 1.00 14.96 C ATOM 1011 CG2 VAL B 29 -8.533 -14.321 -3.361 1.00 13.48 C ATOM 1012 H VAL B 29 -10.062 -12.973 -1.482 1.00 0.00 H ATOM 1013 N GLU B 30 -9.430 -15.151 0.172 1.00 11.86 N ATOM 1014 CA GLU B 30 -8.634 -15.824 1.213 1.00 12.84 C ATOM 1015 C GLU B 30 -9.245 -17.121 1.765 1.00 13.54 C ATOM 1016 O GLU B 30 -8.515 -17.985 2.277 1.00 12.90 O ATOM 1017 CB GLU B 30 -8.360 -14.883 2.382 1.00 11.17 C ATOM 1018 CG GLU B 30 -9.622 -14.537 3.154 1.00 11.12 C ATOM 1019 CD GLU B 30 -9.334 -13.635 4.326 1.00 12.26 C ATOM 1020 OE1 GLU B 30 -8.214 -13.068 4.376 1.00 11.59 O ATOM 1021 OE2 GLU B 30 -10.227 -13.498 5.191 1.00 13.65 O ATOM 1022 H GLU B 30 -9.763 -14.177 0.322 1.00 0.00 H ATOM 1023 N LYS B 31 -10.569 -17.263 1.683 1.00 14.05 N ATOM 1024 CA LYS B 31 -11.239 -18.416 2.289 1.00 16.24 C ATOM 1025 C LYS B 31 -10.800 -19.714 1.618 1.00 16.56 C ATOM 1026 O LYS B 31 -10.738 -20.764 2.259 1.00 16.30 O ATOM 1027 CB LYS B 31 -12.769 -18.268 2.240 1.00 20.59 C ATOM 1028 CG LYS B 31 -13.406 -18.418 0.847 1.00 21.62 C ATOM 1029 CD LYS B 31 -14.937 -18.282 0.936 1.00 28.90 C ATOM 1030 CE LYS B 31 -15.658 -19.025 -0.188 1.00 30.72 C ATOM 1031 NZ LYS B 31 -17.077 -19.360 0.174 1.00 35.41 N ATOM 1032 HZ1 LYS B 31 -17.084 -19.966 1.020 1.00 0.00 H ATOM 1033 HZ2 LYS B 31 -17.600 -18.483 0.370 1.00 0.00 H ATOM 1034 HZ3 LYS B 31 -17.526 -19.863 -0.618 1.00 0.00 H ATOM 1035 H LYS B 31 -11.132 -16.546 1.183 1.00 0.00 H ATOM 1036 N ASP B 32 -10.464 -19.627 0.333 1.00 15.68 N ATOM 1037 CA ASP B 32 -10.083 -20.800 -0.447 1.00 16.21 C ATOM 1038 C ASP B 32 -8.744 -21.393 -0.003 1.00 16.17 C ATOM 1039 O ASP B 32 -8.372 -22.479 -0.450 1.00 14.42 O ATOM 1040 CB ASP B 32 -10.022 -20.455 -1.943 1.00 17.39 C ATOM 1041 CG ASP B 32 -11.332 -19.888 -2.472 1.00 18.04 C ATOM 1042 OD1 ASP B 32 -12.408 -20.327 -2.010 1.00 18.89 O ATOM 1043 OD2 ASP B 32 -11.272 -19.001 -3.352 1.00 19.22 O ATOM 1044 H ASP B 32 -10.473 -18.695 -0.129 1.00 0.00 H ATOM 1045 N GLU B 33 -8.020 -20.673 0.857 1.00 13.24 N ATOM 1046 CA GLU B 33 -6.782 -21.195 1.436 1.00 13.25 C ATOM 1047 C GLU B 33 -6.814 -21.124 2.972 1.00 13.22 C ATOM 1048 O GLU B 33 -5.811 -21.382 3.628 1.00 12.50 O ATOM 1049 CB GLU B 33 -5.569 -20.421 0.906 1.00 11.23 C ATOM 1050 CG GLU B 33 -5.262 -20.629 -0.563 1.00 12.31 C ATOM 1051 CD GLU B 33 -4.612 -21.970 -0.858 1.00 14.34 C ATOM 1052 OE1 GLU B 33 -4.210 -22.689 0.097 1.00 11.38 O ATOM 1053 OE2 GLU B 33 -4.504 -22.299 -2.062 1.00 13.88 O ATOM 1054 H GLU B 33 -8.343 -19.720 1.121 1.00 0.00 H ATOM 1055 N ASN B 34 -7.973 -20.770 3.527 1.00 13.29 N ATOM 1056 CA ASN B 34 -8.130 -20.528 4.958 1.00 14.65 C ATOM 1057 C ASN B 34 -7.086 -19.579 5.518 1.00 14.19 C ATOM 1058 O ASN B 34 -6.528 -19.796 6.601 1.00 12.28 O ATOM 1059 CB ASN B 34 -8.172 -21.842 5.716 1.00 16.82 C ATOM 1060 CG ASN B 34 -9.228 -22.760 5.167 1.00 17.00 C ATOM 1061 OD1 ASN B 34 -10.425 -22.528 5.359 1.00 19.83 O ATOM 1062 ND2 ASN B 34 -8.799 -23.790 4.446 1.00 17.37 N ATOM 1063 HD22 ASN B 34 -7.779 -23.943 4.313 1.00 0.00 H ATOM 1064 HD21 ASN B 34 -9.483 -24.443 4.014 1.00 0.00 H ATOM 1065 H ASN B 34 -8.804 -20.661 2.912 1.00 0.00 H ATOM 1066 N VAL B 35 -6.839 -18.518 4.752 1.00 13.41 N ATOM 1067 CA VAL B 35 -5.924 -17.456 5.144 1.00 12.45 C ATOM 1068 C VAL B 35 -6.752 -16.296 5.698 1.00 12.89 C ATOM 1069 O VAL B 35 -7.900 -16.091 5.269 1.00 12.48 O ATOM 1070 CB VAL B 35 -5.077 -17.005 3.927 1.00 12.91 C ATOM 1071 CG1 VAL B 35 -4.343 -15.684 4.193 1.00 11.08 C ATOM 1072 CG2 VAL B 35 -4.094 -18.124 3.515 1.00 10.93 C ATOM 1073 H VAL B 35 -7.321 -18.445 3.833 1.00 0.00 H ATOM 1074 N HIS B 36 -6.184 -15.567 6.663 1.00 11.91 N ATOM 1075 CA HIS B 36 -6.810 -14.375 7.217 1.00 13.24 C ATOM 1076 C HIS B 36 -5.890 -13.155 7.113 1.00 13.64 C ATOM 1077 O HIS B 36 -4.992 -12.963 7.956 1.00 13.39 O ATOM 1078 CB HIS B 36 -7.185 -14.627 8.677 1.00 12.70 C ATOM 1079 CG HIS B 36 -7.806 -15.970 8.902 1.00 12.41 C ATOM 1080 ND1 HIS B 36 -7.116 -17.022 9.455 1.00 14.99 N ATOM 1081 CD2 HIS B 36 -9.040 -16.442 8.595 1.00 15.35 C ATOM 1082 CE1 HIS B 36 -7.904 -18.087 9.504 1.00 16.72 C ATOM 1083 NE2 HIS B 36 -9.075 -17.759 8.987 1.00 15.95 N ATOM 1084 H HIS B 36 -5.258 -15.863 7.033 1.00 0.00 H ATOM 1085 N PHE B 37 -6.106 -12.337 6.086 1.00 11.74 N ATOM 1086 CA PHE B 37 -5.378 -11.080 5.988 1.00 13.73 C ATOM 1087 C PHE B 37 -5.847 -10.116 7.061 1.00 13.92 C ATOM 1088 O PHE B 37 -6.938 -9.540 6.982 1.00 16.61 O ATOM 1089 CB PHE B 37 -5.482 -10.482 4.586 1.00 13.82 C ATOM 1090 CG PHE B 37 -4.656 -11.220 3.586 1.00 15.64 C ATOM 1091 CD1 PHE B 37 -5.239 -12.123 2.712 1.00 15.23 C ATOM 1092 CD2 PHE B 37 -3.275 -11.069 3.576 1.00 15.53 C ATOM 1093 CE1 PHE B 37 -4.461 -12.829 1.804 1.00 17.06 C ATOM 1094 CE2 PHE B 37 -2.492 -11.774 2.680 1.00 14.94 C ATOM 1095 CZ PHE B 37 -3.086 -12.651 1.786 1.00 15.99 C ATOM 1096 H PHE B 37 -6.796 -12.596 5.352 1.00 0.00 H ATOM 1097 N GLU B 38 -5.015 -9.963 8.079 1.00 11.52 N ATOM 1098 CA GLU B 38 -5.404 -9.216 9.259 1.00 12.24 C ATOM 1099 C GLU B 38 -5.274 -7.724 9.039 1.00 14.00 C ATOM 1100 O GLU B 38 -6.181 -6.969 9.369 1.00 12.52 O ATOM 1101 CB GLU B 38 -4.554 -9.636 10.462 1.00 12.38 C ATOM 1102 CG GLU B 38 -4.680 -11.094 10.808 1.00 12.15 C ATOM 1103 CD GLU B 38 -4.043 -11.407 12.143 1.00 11.75 C ATOM 1104 OE1 GLU B 38 -3.406 -10.511 12.720 1.00 12.81 O ATOM 1105 OE2 GLU B 38 -4.188 -12.548 12.613 1.00 12.63 O ATOM 1106 H GLU B 38 -4.066 -10.386 8.032 1.00 0.00 H ATOM 1107 N GLN B 39 -4.140 -7.297 8.493 1.00 14.17 N ATOM 1108 CA GLN B 39 -3.902 -5.858 8.394 1.00 12.69 C ATOM 1109 C GLN B 39 -2.927 -5.533 7.288 1.00 11.57 C ATOM 1110 O GLN B 39 -2.060 -6.332 6.982 1.00 11.63 O ATOM 1111 CB GLN B 39 -3.346 -5.330 9.721 1.00 14.39 C ATOM 1112 CG GLN B 39 -4.317 -4.487 10.552 1.00 18.13 C ATOM 1113 CD GLN B 39 -3.725 -4.088 11.893 1.00 17.17 C ATOM 1114 OE1 GLN B 39 -3.519 -4.928 12.771 1.00 18.14 O ATOM 1115 NE2 GLN B 39 -3.426 -2.806 12.047 1.00 18.46 N ATOM 1116 HE22 GLN B 39 -3.617 -2.132 11.279 1.00 0.00 H ATOM 1117 HE21 GLN B 39 -3.000 -2.475 12.936 1.00 0.00 H ATOM 1118 H GLN B 39 -3.434 -7.975 8.142 1.00 0.00 H ATOM 1119 N ALA B 40 -3.074 -4.352 6.695 1.00 12.01 N ATOM 1120 CA ALA B 40 -2.145 -3.863 5.680 1.00 11.45 C ATOM 1121 C ALA B 40 -1.803 -2.409 5.966 1.00 11.11 C ATOM 1122 O ALA B 40 -2.681 -1.624 6.330 1.00 9.33 O ATOM 1123 CB ALA B 40 -2.741 -4.001 4.277 1.00 9.96 C ATOM 1124 H ALA B 40 -3.881 -3.754 6.964 1.00 0.00 H ATOM 1125 N TRP B 41 -0.527 -2.064 5.800 1.00 10.72 N ATOM 1126 CA TRP B 41 -0.049 -0.700 5.997 1.00 10.50 C ATOM 1127 C TRP B 41 0.718 -0.346 4.750 1.00 11.76 C ATOM 1128 O TRP B 41 1.381 -1.199 4.187 1.00 12.36 O ATOM 1129 CB TRP B 41 0.918 -0.636 7.183 1.00 10.53 C ATOM 1130 CG TRP B 41 0.347 -1.122 8.489 1.00 11.40 C ATOM 1131 CD1 TRP B 41 -0.285 -0.368 9.445 1.00 11.25 C ATOM 1132 CD2 TRP B 41 0.362 -2.470 8.986 1.00 13.27 C ATOM 1133 NE1 TRP B 41 -0.656 -1.169 10.507 1.00 10.52 N ATOM 1134 CE2 TRP B 41 -0.270 -2.461 10.253 1.00 13.03 C ATOM 1135 CE3 TRP B 41 0.852 -3.682 8.487 1.00 11.96 C ATOM 1136 CZ2 TRP B 41 -0.434 -3.621 11.019 1.00 11.27 C ATOM 1137 CZ3 TRP B 41 0.697 -4.829 9.251 1.00 12.47 C ATOM 1138 CH2 TRP B 41 0.060 -4.791 10.503 1.00 13.97 C ATOM 1139 HE1 TRP B 41 -1.149 -0.845 11.363 1.00 0.00 H ATOM 1140 H TRP B 41 0.156 -2.796 5.519 1.00 0.00 H ATOM 1141 N ALA B 42 0.663 0.905 4.309 1.00 10.01 N ATOM 1142 CA ALA B 42 1.427 1.257 3.113 1.00 10.89 C ATOM 1143 C ALA B 42 2.281 2.507 3.308 1.00 9.14 C ATOM 1144 O ALA B 42 1.896 3.434 4.014 1.00 8.47 O ATOM 1145 CB ALA B 42 0.501 1.415 1.912 1.00 10.62 C ATOM 1146 H ALA B 42 0.090 1.618 4.803 1.00 0.00 H ATOM 1147 N ASP B 43 3.448 2.503 2.672 1.00 9.27 N ATOM 1148 CA ASP B 43 4.344 3.647 2.612 1.00 9.98 C ATOM 1149 C ASP B 43 4.395 4.025 1.136 1.00 10.99 C ATOM 1150 O ASP B 43 5.164 3.449 0.365 1.00 10.37 O ATOM 1151 CB ASP B 43 5.716 3.256 3.183 1.00 9.57 C ATOM 1152 CG ASP B 43 6.833 4.246 2.846 1.00 11.53 C ATOM 1153 OD1 ASP B 43 6.580 5.378 2.388 1.00 10.31 O ATOM 1154 OD2 ASP B 43 8.000 3.867 3.060 1.00 12.80 O ATOM 1155 H ASP B 43 3.738 1.629 2.188 1.00 0.00 H ATOM 1156 N PRO B 44 3.537 4.981 0.734 1.00 11.53 N ATOM 1157 CA PRO B 44 3.370 5.361 -0.672 1.00 12.57 C ATOM 1158 C PRO B 44 4.620 6.034 -1.237 1.00 13.81 C ATOM 1159 O PRO B 44 4.830 5.996 -2.447 1.00 15.60 O ATOM 1160 CB PRO B 44 2.216 6.374 -0.624 1.00 13.37 C ATOM 1161 CG PRO B 44 1.508 6.100 0.657 1.00 12.44 C ATOM 1162 CD PRO B 44 2.599 5.704 1.609 1.00 10.75 C ATOM 1163 N ALA B 45 5.434 6.639 -0.373 1.00 10.87 N ATOM 1164 CA ALA B 45 6.642 7.324 -0.821 1.00 13.41 C ATOM 1165 C ALA B 45 7.685 6.309 -1.290 1.00 14.85 C ATOM 1166 O ALA B 45 8.242 6.437 -2.382 1.00 16.67 O ATOM 1167 CB ALA B 45 7.199 8.223 0.281 1.00 13.31 C ATOM 1168 H ALA B 45 5.204 6.623 0.641 1.00 0.00 H ATOM 1169 N SER B 46 7.945 5.299 -0.467 1.00 12.83 N ATOM 1170 CA SER B 46 8.818 4.199 -0.872 1.00 13.19 C ATOM 1171 C SER B 46 8.100 3.265 -1.851 1.00 13.78 C ATOM 1172 O SER B 46 8.747 2.542 -2.626 1.00 14.75 O ATOM 1173 CB SER B 46 9.284 3.385 0.350 1.00 13.63 C ATOM 1174 OG SER B 46 10.151 4.126 1.202 1.00 13.42 O ATOM 1175 HG SER B 46 10.955 4.401 0.694 1.00 0.00 H ATOM 1176 H SER B 46 7.520 5.291 0.482 1.00 0.00 H ATOM 1177 N GLY B 47 6.768 3.268 -1.804 1.00 14.65 N ATOM 1178 CA GLY B 47 5.968 2.397 -2.660 1.00 16.89 C ATOM 1179 C GLY B 47 5.840 0.979 -2.120 1.00 18.39 C ATOM 1180 O GLY B 47 5.868 0.018 -2.885 1.00 20.15 O ATOM 1181 H GLY B 47 6.286 3.907 -1.140 1.00 0.00 H ATOM 1182 N THR B 48 5.677 0.851 -0.805 1.00 13.25 N ATOM 1183 CA THR B 48 5.715 -0.454 -0.144 1.00 14.41 C ATOM 1184 C THR B 48 4.406 -0.770 0.589 1.00 14.83 C ATOM 1185 O THR B 48 3.839 0.092 1.251 1.00 12.12 O ATOM 1186 CB THR B 48 6.887 -0.512 0.858 1.00 14.11 C ATOM 1187 OG1 THR B 48 8.128 -0.339 0.160 1.00 17.18 O ATOM 1188 CG2 THR B 48 6.929 -1.847 1.598 1.00 15.56 C ATOM 1189 HG1 THR B 48 8.877 -0.377 0.806 1.00 0.00 H ATOM 1190 H THR B 48 5.518 1.703 -0.231 1.00 0.00 H ATOM 1191 N ILE B 49 3.922 -2.005 0.463 1.00 12.76 N ATOM 1192 CA ILE B 49 2.779 -2.461 1.252 1.00 11.83 C ATOM 1193 C ILE B 49 3.229 -3.604 2.161 1.00 13.69 C ATOM 1194 O ILE B 49 3.814 -4.589 1.687 1.00 11.99 O ATOM 1195 CB ILE B 49 1.625 -2.959 0.372 1.00 14.64 C ATOM 1196 CG1 ILE B 49 1.130 -1.845 -0.561 1.00 15.94 C ATOM 1197 CG2 ILE B 49 0.468 -3.487 1.228 1.00 11.87 C ATOM 1198 CD1 ILE B 49 -0.041 -2.295 -1.452 1.00 15.86 C ATOM 1199 H ILE B 49 4.367 -2.659 -0.212 1.00 0.00 H ATOM 1200 N TYR B 50 2.982 -3.438 3.464 1.00 11.56 N ATOM 1201 CA TYR B 50 3.207 -4.465 4.480 1.00 11.34 C ATOM 1202 C TYR B 50 1.880 -5.161 4.778 1.00 11.79 C ATOM 1203 O TYR B 50 0.858 -4.506 4.998 1.00 11.45 O ATOM 1204 CB TYR B 50 3.750 -3.830 5.765 1.00 13.22 C ATOM 1205 CG TYR B 50 5.034 -3.037 5.589 1.00 10.03 C ATOM 1206 CD1 TYR B 50 5.003 -1.697 5.229 1.00 11.38 C ATOM 1207 CD2 TYR B 50 6.272 -3.633 5.799 1.00 9.75 C ATOM 1208 CE1 TYR B 50 6.181 -0.967 5.070 1.00 13.24 C ATOM 1209 CE2 TYR B 50 7.459 -2.916 5.649 1.00 11.89 C ATOM 1210 CZ TYR B 50 7.410 -1.587 5.285 1.00 10.49 C ATOM 1211 OH TYR B 50 8.590 -0.875 5.129 1.00 12.44 O ATOM 1212 HH TYR B 50 8.380 0.057 4.868 1.00 0.00 H ATOM 1213 H TYR B 50 2.606 -2.520 3.775 1.00 0.00 H ATOM 1214 N CYS B 51 1.893 -6.489 4.769 1.00 11.87 N ATOM 1215 CA CYS B 51 0.688 -7.273 5.023 1.00 11.52 C ATOM 1216 C CYS B 51 0.902 -8.268 6.162 1.00 11.53 C ATOM 1217 O CYS B 51 1.801 -9.110 6.103 1.00 10.43 O ATOM 1218 CB CYS B 51 0.265 -8.036 3.761 1.00 12.51 C ATOM 1219 SG CYS B 51 -0.638 -7.068 2.520 1.00 19.68 S ATOM 1220 H CYS B 51 2.787 -6.984 4.576 1.00 0.00 H ATOM 1221 N LEU B 52 0.070 -8.173 7.198 1.00 9.18 N ATOM 1222 CA LEU B 52 0.056 -9.172 8.268 1.00 10.06 C ATOM 1223 C LEU B 52 -1.121 -10.114 8.049 1.00 10.59 C ATOM 1224 O LEU B 52 -2.281 -9.662 7.918 1.00 10.46 O ATOM 1225 CB LEU B 52 -0.095 -8.508 9.634 1.00 8.98 C ATOM 1226 CG LEU B 52 -0.254 -9.477 10.796 1.00 11.22 C ATOM 1227 CD1 LEU B 52 1.059 -10.198 11.056 1.00 12.55 C ATOM 1228 CD2 LEU B 52 -0.725 -8.759 12.046 1.00 11.00 C ATOM 1229 H LEU B 52 -0.587 -7.368 7.248 1.00 0.00 H ATOM 1230 N SER B 53 -0.817 -11.415 8.023 1.00 9.91 N ATOM 1231 CA SER B 53 -1.829 -12.447 7.822 1.00 10.83 C ATOM 1232 C SER B 53 -1.655 -13.638 8.770 1.00 12.97 C ATOM 1233 O SER B 53 -0.577 -13.862 9.326 1.00 11.98 O ATOM 1234 CB SER B 53 -1.768 -12.972 6.391 1.00 11.93 C ATOM 1235 OG SER B 53 -0.693 -13.889 6.241 1.00 10.63 O ATOM 1236 HG SER B 53 0.160 -13.433 6.453 1.00 0.00 H ATOM 1237 H SER B 53 0.175 -11.702 8.150 1.00 0.00 H ATOM 1238 N GLU B 54 -2.730 -14.401 8.947 1.00 12.29 N ATOM 1239 CA GLU B 54 -2.688 -15.666 9.663 1.00 11.11 C ATOM 1240 C GLU B 54 -3.069 -16.694 8.616 1.00 12.30 C ATOM 1241 O GLU B 54 -4.017 -16.477 7.856 1.00 13.41 O ATOM 1242 CB GLU B 54 -3.710 -15.668 10.812 1.00 12.91 C ATOM 1243 CG GLU B 54 -3.625 -16.852 11.786 1.00 13.47 C ATOM 1244 CD GLU B 54 -3.971 -18.196 11.157 1.00 14.62 C ATOM 1245 OE1 GLU B 54 -4.974 -18.294 10.410 1.00 14.57 O ATOM 1246 OE2 GLU B 54 -3.230 -19.171 11.410 1.00 17.71 O ATOM 1247 H GLU B 54 -3.639 -14.079 8.557 1.00 0.00 H ATOM 1248 N GLY B 55 -2.337 -17.801 8.559 1.00 12.29 N ATOM 1249 CA GLY B 55 -2.580 -18.808 7.543 1.00 11.85 C ATOM 1250 C GLY B 55 -1.885 -20.111 7.868 1.00 12.74 C ATOM 1251 O GLY B 55 -1.102 -20.187 8.825 1.00 11.70 O ATOM 1252 H GLY B 55 -1.577 -17.948 9.254 1.00 0.00 H ATOM 1253 N PRO B 56 -2.185 -21.160 7.090 1.00 12.30 N ATOM 1254 CA PRO B 56 -1.557 -22.465 7.329 1.00 10.81 C ATOM 1255 C PRO B 56 -0.075 -22.467 6.958 1.00 11.27 C ATOM 1256 O PRO B 56 0.683 -23.221 7.563 1.00 13.07 O ATOM 1257 CB PRO B 56 -2.334 -23.411 6.392 1.00 12.68 C ATOM 1258 CG PRO B 56 -3.651 -22.698 6.126 1.00 13.95 C ATOM 1259 CD PRO B 56 -3.286 -21.235 6.112 1.00 13.40 C ATOM 1260 N SER B 57 0.328 -21.647 5.988 1.00 10.97 N ATOM 1261 CA SER B 57 1.697 -21.677 5.466 1.00 12.47 C ATOM 1262 C SER B 57 1.955 -20.443 4.605 1.00 12.04 C ATOM 1263 O SER B 57 1.009 -19.812 4.116 1.00 10.71 O ATOM 1264 CB SER B 57 1.900 -22.911 4.591 1.00 12.49 C ATOM 1265 OG SER B 57 1.187 -22.745 3.371 1.00 11.84 O ATOM 1266 HG SER B 57 1.526 -21.944 2.899 1.00 0.00 H ATOM 1267 H SER B 57 -0.349 -20.966 5.590 1.00 0.00 H ATOM 1268 N ALA B 58 3.232 -20.105 4.408 1.00 12.18 N ATOM 1269 CA ALA B 58 3.590 -18.969 3.562 1.00 10.82 C ATOM 1270 C ALA B 58 3.163 -19.259 2.132 1.00 10.23 C ATOM 1271 O ALA B 58 2.713 -18.370 1.413 1.00 10.09 O ATOM 1272 CB ALA B 58 5.090 -18.677 3.640 1.00 10.23 C ATOM 1273 H ALA B 58 3.984 -20.660 4.864 1.00 0.00 H ATOM 1274 N GLU B 59 3.295 -20.516 1.724 1.00 9.87 N ATOM 1275 CA GLU B 59 2.888 -20.917 0.386 1.00 10.28 C ATOM 1276 C GLU B 59 1.407 -20.627 0.152 1.00 10.64 C ATOM 1277 O GLU B 59 1.030 -20.125 -0.912 1.00 10.00 O ATOM 1278 CB GLU B 59 3.195 -22.402 0.176 1.00 12.21 C ATOM 1279 CG GLU B 59 4.699 -22.699 0.132 1.00 12.53 C ATOM 1280 CD GLU B 59 4.991 -24.185 -0.035 1.00 16.17 C ATOM 1281 OE1 GLU B 59 4.056 -24.991 0.163 1.00 15.29 O ATOM 1282 OE2 GLU B 59 6.145 -24.538 -0.374 1.00 15.73 O ATOM 1283 H GLU B 59 3.696 -21.225 2.371 1.00 0.00 H ATOM 1284 N ALA B 60 0.571 -20.914 1.155 1.00 9.46 N ATOM 1285 CA ALA B 60 -0.868 -20.646 1.049 1.00 9.42 C ATOM 1286 C ALA B 60 -1.141 -19.143 0.880 1.00 10.06 C ATOM 1287 O ALA B 60 -1.902 -18.712 -0.019 1.00 9.04 O ATOM 1288 CB ALA B 60 -1.597 -21.198 2.265 1.00 10.31 C ATOM 1289 H ALA B 60 0.948 -21.336 2.028 1.00 0.00 H ATOM 1290 N VAL B 61 -0.519 -18.347 1.747 1.00 9.41 N ATOM 1291 CA VAL B 61 -0.671 -16.891 1.691 1.00 10.83 C ATOM 1292 C VAL B 61 -0.324 -16.383 0.291 1.00 9.93 C ATOM 1293 O VAL B 61 -1.084 -15.615 -0.326 1.00 10.64 O ATOM 1294 CB VAL B 61 0.205 -16.203 2.758 1.00 9.43 C ATOM 1295 CG1 VAL B 61 0.245 -14.684 2.558 1.00 9.10 C ATOM 1296 CG2 VAL B 61 -0.311 -16.544 4.162 1.00 9.09 C ATOM 1297 H VAL B 61 0.088 -18.768 2.480 1.00 0.00 H ATOM 1298 N GLN B 62 0.811 -16.853 -0.220 1.00 9.24 N ATOM 1299 CA GLN B 62 1.256 -16.478 -1.550 1.00 10.36 C ATOM 1300 C GLN B 62 0.321 -16.941 -2.672 1.00 11.65 C ATOM 1301 O GLN B 62 0.150 -16.226 -3.657 1.00 12.13 O ATOM 1302 CB GLN B 62 2.691 -16.956 -1.787 1.00 11.92 C ATOM 1303 CG GLN B 62 3.744 -16.121 -1.052 1.00 13.43 C ATOM 1304 CD GLN B 62 3.986 -14.757 -1.701 1.00 19.10 C ATOM 1305 OE1 GLN B 62 3.049 -13.988 -1.947 1.00 16.55 O ATOM 1306 NE2 GLN B 62 5.255 -14.455 -1.985 1.00 18.79 N ATOM 1307 HE22 GLN B 62 6.013 -15.131 -1.761 1.00 0.00 H ATOM 1308 HE21 GLN B 62 5.486 -13.544 -2.430 1.00 0.00 H ATOM 1309 H GLN B 62 1.392 -17.504 0.346 1.00 0.00 H ATOM 1310 N ARG B 63 -0.290 -18.118 -2.534 1.00 11.51 N ATOM 1311 CA ARG B 63 -1.253 -18.561 -3.545 1.00 12.01 C ATOM 1312 C ARG B 63 -2.441 -17.608 -3.581 1.00 11.77 C ATOM 1313 O ARG B 63 -2.975 -17.293 -4.666 1.00 11.38 O ATOM 1314 CB ARG B 63 -1.724 -19.998 -3.292 1.00 10.34 C ATOM 1315 CG ARG B 63 -0.687 -21.055 -3.670 1.00 12.50 C ATOM 1316 CD ARG B 63 -1.307 -22.465 -3.662 1.00 11.56 C ATOM 1317 NE ARG B 63 -1.690 -22.877 -2.317 1.00 11.15 N ATOM 1318 CZ ARG B 63 -0.901 -23.575 -1.502 1.00 11.91 C ATOM 1319 NH1 ARG B 63 0.306 -23.951 -1.911 1.00 11.80 N ATOM 1320 NH2 ARG B 63 -1.319 -23.907 -0.287 1.00 10.60 N ATOM 1321 HE ARG B 63 -2.635 -22.610 -1.974 1.00 0.00 H ATOM 1322 HH12 ARG B 63 0.924 -24.496 -1.276 1.00 0.00 H ATOM 1323 HH11 ARG B 63 0.633 -23.700 -2.866 1.00 0.00 H ATOM 1324 HH22 ARG B 63 -0.699 -24.452 0.345 1.00 0.00 H ATOM 1325 HH21 ARG B 63 -2.267 -23.622 0.033 1.00 0.00 H ATOM 1326 H ARG B 63 -0.084 -18.720 -1.711 1.00 0.00 H ATOM 1327 N VAL B 64 -2.850 -17.131 -2.402 1.00 11.25 N ATOM 1328 CA VAL B 64 -3.905 -16.108 -2.367 1.00 11.13 C ATOM 1329 C VAL B 64 -3.499 -14.813 -3.084 1.00 10.79 C ATOM 1330 O VAL B 64 -4.236 -14.319 -3.954 1.00 11.92 O ATOM 1331 CB VAL B 64 -4.361 -15.761 -0.936 1.00 11.31 C ATOM 1332 CG1 VAL B 64 -5.494 -14.711 -0.984 1.00 10.44 C ATOM 1333 CG2 VAL B 64 -4.826 -17.003 -0.208 1.00 11.91 C ATOM 1334 H VAL B 64 -2.427 -17.480 -1.518 1.00 0.00 H ATOM 1335 N HIS B 65 -2.349 -14.250 -2.714 1.00 12.78 N ATOM 1336 CA HIS B 65 -1.876 -13.014 -3.375 1.00 12.30 C ATOM 1337 C HIS B 65 -1.805 -13.199 -4.887 1.00 15.56 C ATOM 1338 O HIS B 65 -2.173 -12.309 -5.673 1.00 13.99 O ATOM 1339 CB HIS B 65 -0.472 -12.631 -2.906 1.00 11.71 C ATOM 1340 CG HIS B 65 -0.418 -12.023 -1.547 1.00 15.14 C ATOM 1341 ND1 HIS B 65 -1.166 -10.916 -1.188 1.00 16.44 N ATOM 1342 CD2 HIS B 65 0.317 -12.342 -0.455 1.00 13.89 C ATOM 1343 CE1 HIS B 65 -0.898 -10.595 0.060 1.00 16.45 C ATOM 1344 NE2 HIS B 65 -0.006 -11.445 0.532 1.00 13.83 N ATOM 1345 H HIS B 65 -1.781 -14.682 -1.957 1.00 0.00 H ATOM 1346 N GLU B 66 -1.294 -14.354 -5.290 1.00 12.78 N ATOM 1347 CA GLU B 66 -1.122 -14.651 -6.704 1.00 16.64 C ATOM 1348 C GLU B 66 -2.471 -14.624 -7.422 1.00 15.24 C ATOM 1349 O GLU B 66 -2.591 -13.997 -8.477 1.00 16.47 O ATOM 1350 CB GLU B 66 -0.413 -15.996 -6.889 1.00 16.96 C ATOM 1351 CG GLU B 66 0.076 -16.268 -8.300 1.00 19.13 C ATOM 1352 CD GLU B 66 0.821 -17.586 -8.397 1.00 19.64 C ATOM 1353 OE1 GLU B 66 0.552 -18.488 -7.567 1.00 22.45 O ATOM 1354 OE2 GLU B 66 1.677 -17.715 -9.296 1.00 21.29 O ATOM 1355 H GLU B 66 -1.011 -15.061 -4.582 1.00 0.00 H ATOM 1356 N ARG B 67 -3.487 -15.269 -6.842 1.00 14.31 N ATOM 1357 CA ARG B 67 -4.834 -15.194 -7.430 1.00 15.38 C ATOM 1358 C ARG B 67 -5.393 -13.762 -7.461 1.00 14.37 C ATOM 1359 O ARG B 67 -6.095 -13.379 -8.404 1.00 14.21 O ATOM 1360 CB ARG B 67 -5.791 -16.126 -6.694 1.00 14.42 C ATOM 1361 CG ARG B 67 -5.451 -17.592 -6.900 1.00 13.41 C ATOM 1362 CD ARG B 67 -6.147 -18.504 -5.913 1.00 12.62 C ATOM 1363 NE ARG B 67 -5.683 -19.877 -6.103 1.00 13.81 N ATOM 1364 CZ ARG B 67 -5.398 -20.740 -5.130 1.00 16.19 C ATOM 1365 NH1 ARG B 67 -5.531 -20.402 -3.853 1.00 13.94 N ATOM 1366 NH2 ARG B 67 -4.983 -21.959 -5.447 1.00 14.79 N ATOM 1367 HE ARG B 67 -5.565 -20.208 -7.082 1.00 0.00 H ATOM 1368 HH12 ARG B 67 -5.304 -21.090 -3.107 1.00 0.00 H ATOM 1369 HH11 ARG B 67 -5.863 -19.450 -3.599 1.00 0.00 H ATOM 1370 HH22 ARG B 67 -4.757 -22.643 -4.697 1.00 0.00 H ATOM 1371 HH21 ARG B 67 -4.884 -22.231 -6.446 1.00 0.00 H ATOM 1372 H ARG B 67 -3.326 -15.823 -5.977 1.00 0.00 H ATOM 1373 N ALA B 68 -5.075 -12.972 -6.438 1.00 14.65 N ATOM 1374 CA ALA B 68 -5.516 -11.576 -6.398 1.00 17.39 C ATOM 1375 C ALA B 68 -4.588 -10.680 -7.220 1.00 18.65 C ATOM 1376 O ALA B 68 -4.730 -9.456 -7.213 1.00 25.15 O ATOM 1377 CB ALA B 68 -5.605 -11.078 -4.963 1.00 16.19 C ATOM 1378 H ALA B 68 -4.505 -13.352 -5.655 1.00 0.00 H ATOM 1379 N GLY B 69 -3.619 -11.299 -7.894 1.00 20.92 N ATOM 1380 CA GLY B 69 -2.795 -10.634 -8.897 1.00 20.85 C ATOM 1381 C GLY B 69 -1.653 -9.787 -8.385 1.00 20.61 C ATOM 1382 O GLY B 69 -1.227 -8.847 -9.059 1.00 20.71 O ATOM 1383 H GLY B 69 -3.442 -12.304 -7.695 1.00 0.00 H ATOM 1384 N HIS B 70 -1.157 -10.108 -7.194 1.00 18.79 N ATOM 1385 CA HIS B 70 -0.060 -9.348 -6.592 1.00 21.65 C ATOM 1386 C HIS B 70 0.784 -10.203 -5.639 1.00 20.76 C ATOM 1387 O HIS B 70 0.760 -10.006 -4.425 1.00 21.90 O ATOM 1388 CB HIS B 70 -0.559 -8.047 -5.910 1.00 23.36 C ATOM 1389 CG HIS B 70 -1.674 -8.239 -4.919 1.00 24.09 C ATOM 1390 ND1 HIS B 70 -2.783 -7.419 -4.879 1.00 24.24 N ATOM 1391 CD2 HIS B 70 -1.841 -9.138 -3.914 1.00 23.54 C ATOM 1392 CE1 HIS B 70 -3.588 -7.811 -3.907 1.00 20.98 C ATOM 1393 NE2 HIS B 70 -3.038 -8.849 -3.304 1.00 22.93 N ATOM 1394 H HIS B 70 -1.557 -10.917 -6.678 1.00 0.00 H ATOM 1395 N LYS B 71 1.527 -11.150 -6.202 1.00 16.80 N ATOM 1396 CA LYS B 71 2.416 -11.995 -5.415 1.00 18.16 C ATOM 1397 C LYS B 71 3.347 -11.127 -4.584 1.00 17.54 C ATOM 1398 O LYS B 71 3.926 -10.166 -5.093 1.00 14.88 O ATOM 1399 CB LYS B 71 3.230 -12.886 -6.345 1.00 20.36 C ATOM 1400 CG LYS B 71 4.057 -13.951 -5.656 1.00 21.69 C ATOM 1401 CD LYS B 71 3.953 -15.275 -6.405 1.00 25.66 C ATOM 1402 CE LYS B 71 5.128 -16.181 -6.073 1.00 33.42 C ATOM 1403 NZ LYS B 71 6.420 -15.546 -6.456 1.00 37.03 N ATOM 1404 HZ1 LYS B 71 6.423 -15.358 -7.479 1.00 0.00 H ATOM 1405 HZ2 LYS B 71 6.532 -14.651 -5.938 1.00 0.00 H ATOM 1406 HZ3 LYS B 71 7.204 -16.187 -6.218 1.00 0.00 H ATOM 1407 H LYS B 71 1.473 -11.292 -7.231 1.00 0.00 H ATOM 1408 N ALA B 72 3.469 -11.442 -3.299 1.00 18.09 N ATOM 1409 CA ALA B 72 4.360 -10.674 -2.428 1.00 15.86 C ATOM 1410 C ALA B 72 5.820 -10.879 -2.825 1.00 15.88 C ATOM 1411 O ALA B 72 6.227 -11.989 -3.184 1.00 14.47 O ATOM 1412 CB ALA B 72 4.139 -11.035 -0.948 1.00 13.30 C ATOM 1413 H ALA B 72 2.928 -12.240 -2.909 1.00 0.00 H ATOM 1414 N ASP B 73 6.601 -9.805 -2.755 1.00 14.72 N ATOM 1415 CA ASP B 73 8.020 -9.874 -3.083 1.00 15.73 C ATOM 1416 C ASP B 73 8.791 -10.574 -1.987 1.00 15.03 C ATOM 1417 O ASP B 73 9.799 -11.210 -2.243 1.00 15.07 O ATOM 1418 CB ASP B 73 8.583 -8.472 -3.295 1.00 17.19 C ATOM 1419 CG ASP B 73 7.948 -7.774 -4.477 1.00 16.59 C ATOM 1420 OD1 ASP B 73 7.943 -8.366 -5.579 1.00 16.97 O ATOM 1421 OD2 ASP B 73 7.417 -6.659 -4.291 1.00 20.60 O ATOM 1422 H ASP B 73 6.191 -8.896 -2.460 1.00 0.00 H ATOM 1423 N GLU B 74 8.306 -10.457 -0.760 1.00 12.90 N ATOM 1424 CA GLU B 74 9.017 -11.050 0.367 1.00 15.61 C ATOM 1425 C GLU B 74 7.982 -11.576 1.358 1.00 14.71 C ATOM 1426 O GLU B 74 6.941 -10.956 1.533 1.00 13.74 O ATOM 1427 CB GLU B 74 9.896 -9.966 1.009 1.00 16.38 C ATOM 1428 CG GLU B 74 10.649 -10.375 2.240 1.00 18.82 C ATOM 1429 CD GLU B 74 11.433 -9.212 2.842 1.00 21.35 C ATOM 1430 OE1 GLU B 74 12.010 -9.392 3.932 1.00 21.49 O ATOM 1431 OE2 GLU B 74 11.471 -8.122 2.226 1.00 22.07 O ATOM 1432 H GLU B 74 7.417 -9.942 -0.600 1.00 0.00 H ATOM 1433 N ILE B 75 8.231 -12.721 1.987 1.00 13.77 N ATOM 1434 CA ILE B 75 7.333 -13.190 3.048 1.00 14.31 C ATOM 1435 C ILE B 75 8.081 -13.960 4.137 1.00 15.34 C ATOM 1436 O ILE B 75 8.915 -14.818 3.837 1.00 15.96 O ATOM 1437 CB ILE B 75 6.138 -14.031 2.498 1.00 15.82 C ATOM 1438 CG1 ILE B 75 5.212 -14.448 3.649 1.00 15.54 C ATOM 1439 CG2 ILE B 75 6.625 -15.237 1.709 1.00 15.02 C ATOM 1440 CD1 ILE B 75 3.889 -14.992 3.200 1.00 13.13 C ATOM 1441 H ILE B 75 9.065 -13.285 1.726 1.00 0.00 H ATOM 1442 N HIS B 76 7.794 -13.639 5.396 1.00 11.71 N ATOM 1443 CA HIS B 76 8.424 -14.335 6.517 1.00 13.06 C ATOM 1444 C HIS B 76 7.357 -14.783 7.516 1.00 12.22 C ATOM 1445 O HIS B 76 6.438 -14.018 7.835 1.00 12.80 O ATOM 1446 CB HIS B 76 9.441 -13.421 7.218 1.00 16.00 C ATOM 1447 CG HIS B 76 10.508 -12.883 6.311 1.00 17.29 C ATOM 1448 ND1 HIS B 76 11.548 -13.658 5.844 1.00 19.66 N ATOM 1449 CD2 HIS B 76 10.692 -11.649 5.783 1.00 17.76 C ATOM 1450 CE1 HIS B 76 12.328 -12.924 5.069 1.00 21.48 C ATOM 1451 NE2 HIS B 76 11.829 -11.699 5.015 1.00 18.16 N ATOM 1452 H HIS B 76 7.109 -12.880 5.586 1.00 0.00 H ATOM 1453 N GLU B 77 7.454 -16.021 7.999 1.00 10.09 N ATOM 1454 CA GLU B 77 6.601 -16.436 9.110 1.00 10.93 C ATOM 1455 C GLU B 77 7.062 -15.679 10.352 1.00 10.58 C ATOM 1456 O GLU B 77 8.267 -15.534 10.567 1.00 10.60 O ATOM 1457 CB GLU B 77 6.706 -17.935 9.364 1.00 10.29 C ATOM 1458 CG GLU B 77 5.724 -18.417 10.437 1.00 11.71 C ATOM 1459 CD GLU B 77 5.837 -19.901 10.742 1.00 15.02 C ATOM 1460 OE1 GLU B 77 6.338 -20.665 9.882 1.00 15.11 O ATOM 1461 OE2 GLU B 77 5.418 -20.294 11.851 1.00 15.96 O ATOM 1462 H GLU B 77 8.135 -16.690 7.586 1.00 0.00 H ATOM 1463 N VAL B 78 6.121 -15.182 11.155 1.00 10.48 N ATOM 1464 CA VAL B 78 6.472 -14.484 12.399 1.00 10.04 C ATOM 1465 C VAL B 78 5.825 -15.168 13.611 1.00 10.50 C ATOM 1466 O VAL B 78 4.794 -14.727 14.109 1.00 12.13 O ATOM 1467 CB VAL B 78 6.155 -12.947 12.352 1.00 11.25 C ATOM 1468 CG1 VAL B 78 7.109 -12.222 11.404 1.00 11.76 C ATOM 1469 CG2 VAL B 78 4.714 -12.680 11.920 1.00 12.25 C ATOM 1470 H VAL B 78 5.120 -15.290 10.896 1.00 0.00 H ATOM 1471 N PRO B 79 6.444 -16.262 14.092 1.00 12.04 N ATOM 1472 CA PRO B 79 5.836 -17.024 15.192 1.00 12.30 C ATOM 1473 C PRO B 79 5.998 -16.315 16.542 1.00 11.57 C ATOM 1474 O PRO B 79 5.401 -16.744 17.539 1.00 11.92 O ATOM 1475 CB PRO B 79 6.615 -18.343 15.170 1.00 13.31 C ATOM 1476 CG PRO B 79 7.986 -17.947 14.648 1.00 13.87 C ATOM 1477 CD PRO B 79 7.744 -16.823 13.667 1.00 11.86 C ATOM 1478 N LEU B 80 6.786 -15.240 16.573 1.00 9.64 N ATOM 1479 CA LEU B 80 6.988 -14.498 17.809 1.00 10.89 C ATOM 1480 C LEU B 80 6.357 -13.119 17.695 1.00 12.13 C ATOM 1481 O LEU B 80 6.509 -12.436 16.673 1.00 11.57 O ATOM 1482 CB LEU B 80 8.476 -14.337 18.108 1.00 10.79 C ATOM 1483 CG LEU B 80 9.321 -15.607 18.184 1.00 12.80 C ATOM 1484 CD1 LEU B 80 10.721 -15.238 18.653 1.00 12.44 C ATOM 1485 CD2 LEU B 80 8.691 -16.620 19.117 1.00 11.04 C ATOM 1486 H LEU B 80 7.262 -14.928 15.703 1.00 0.00 H ATOM 1487 N SER B 81 5.653 -12.708 18.744 1.00 11.82 N ATOM 1488 CA SER B 81 5.063 -11.380 18.776 1.00 10.20 C ATOM 1489 C SER B 81 5.040 -10.859 20.200 1.00 12.62 C ATOM 1490 O SER B 81 5.063 -11.651 21.154 1.00 12.30 O ATOM 1491 CB SER B 81 3.651 -11.413 18.204 1.00 12.12 C ATOM 1492 OG SER B 81 2.845 -12.325 18.925 1.00 13.98 O ATOM 1493 HG SER B 81 1.933 -12.333 18.540 1.00 0.00 H ATOM 1494 H SER B 81 5.522 -13.346 19.555 1.00 0.00 H ATOM 1495 N ALA B 82 5.002 -9.534 20.355 1.00 10.96 N ATOM 1496 CA ALA B 82 4.993 -8.935 21.685 1.00 13.56 C ATOM 1497 C ALA B 82 4.404 -7.538 21.683 1.00 11.19 C ATOM 1498 O ALA B 82 4.275 -6.903 20.634 1.00 10.47 O ATOM 1499 CB ALA B 82 6.390 -8.920 22.291 1.00 12.63 C ATOM 1500 OXT ALA B 82 4.047 -7.029 22.741 1.00 10.97 O ATOM 1501 H ALA B 82 4.978 -8.920 19.516 1.00 0.00 H TER 1502 ALA B 82 HETATM 1503 O HOH 5 12.882 14.949 15.933 1.00 11.88 O HETATM 1504 O HOH 6 21.157 -4.141 14.623 1.00 15.73 O HETATM 1505 O HOH 7 11.756 11.723 10.658 1.00 15.37 O HETATM 1506 O HOH 8 8.027 1.511 14.098 1.00 9.53 O HETATM 1507 O HOH 9 15.076 -10.234 5.960 1.00 22.70 O HETATM 1508 O HOH 10 -0.963 9.151 14.295 1.00 22.86 O HETATM 1509 O HOH 11 12.505 -11.299 28.713 1.00 12.46 O HETATM 1510 O HOH 12 0.502 -11.469 15.124 1.00 18.90 O HETATM 1511 O HOH 13 1.688 11.725 7.118 1.00 13.86 O HETATM 1512 O HOH 14 16.359 -16.131 25.782 1.00 12.08 O HETATM 1513 O HOH 15 3.610 -11.925 25.375 1.00 21.07 O HETATM 1514 O HOH 16 17.818 -0.034 27.867 1.00 17.93 O HETATM 1515 O HOH 17 11.537 -17.699 25.038 1.00 12.22 O HETATM 1516 O HOH 18 -2.436 8.373 11.830 1.00 26.57 O HETATM 1517 O HOH 19 13.442 8.401 25.001 1.00 14.05 O HETATM 1518 O HOH 20 18.528 -16.833 20.954 1.00 19.29 O HETATM 1519 O HOH 21 9.128 13.365 20.033 1.00 14.97 O HETATM 1520 O HOH 22 1.400 8.331 9.409 1.00 9.29 O HETATM 1521 O HOH 23 -1.834 -1.800 16.138 1.00 19.70 O HETATM 1522 O HOH 24 15.264 0.919 28.286 1.00 15.60 O HETATM 1523 O HOH 25 17.360 12.681 16.360 1.00 12.24 O HETATM 1524 O HOH 26 8.098 10.197 7.519 1.00 15.68 O HETATM 1525 O HOH 27 16.892 9.851 15.386 1.00 11.22 O HETATM 1526 O HOH 28 15.204 4.176 7.241 1.00 19.45 O HETATM 1527 O HOH 29 9.440 -2.604 20.244 1.00 13.87 O HETATM 1528 O HOH 30 8.976 -1.818 29.833 1.00 13.12 O HETATM 1529 O HOH 31 18.618 -1.910 4.774 1.00 15.48 O HETATM 1530 O HOH 32 20.462 -18.777 15.241 1.00 16.15 O HETATM 1531 O HOH 33 -3.503 5.004 9.057 1.00 21.43 O HETATM 1532 O HOH 34 -5.580 4.689 5.088 1.00 20.74 O HETATM 1533 O HOH 35 15.009 -17.655 27.871 1.00 19.06 O HETATM 1534 O HOH 36 19.572 12.071 18.162 1.00 15.27 O HETATM 1535 O HOH 37 11.899 -2.151 16.250 1.00 19.68 O HETATM 1536 O HOH 38 15.900 -4.857 2.207 1.00 15.95 O HETATM 1537 O HOH 39 -8.021 -5.192 7.584 1.00 15.47 O HETATM 1538 O HOH 40 10.116 14.195 16.155 1.00 11.49 O HETATM 1539 O HOH 41 -0.444 -1.885 22.406 1.00 24.37 O HETATM 1540 O HOH 42 9.035 11.095 9.808 1.00 9.69 O HETATM 1541 O HOH 43 3.274 -2.742 23.182 1.00 13.36 O HETATM 1542 O HOH 44 3.131 -4.666 20.904 1.00 11.72 O HETATM 1543 O HOH 45 21.603 -1.059 9.626 1.00 20.19 O HETATM 1544 O HOH 46 11.256 -5.256 4.603 1.00 19.25 O HETATM 1545 O HOH 47 13.570 -3.194 1.833 1.00 16.09 O HETATM 1546 O HOH 48 12.752 -0.213 1.551 1.00 13.80 O HETATM 1547 O HOH 49 12.491 -2.293 4.076 1.00 18.78 O HETATM 1548 O HOH 50 -10.097 -3.349 2.524 1.00 11.53 O HETATM 1549 O HOH 51 -12.168 -1.171 -3.324 1.00 14.61 O HETATM 1550 O HOH 52 1.079 -17.989 15.516 1.00 19.97 O HETATM 1551 O HOH 53 -11.863 -6.746 -4.804 1.00 14.42 O HETATM 1552 O HOH 54 -1.426 8.360 -0.567 1.00 11.05 O HETATM 1553 O HOH 55 1.283 -11.914 5.233 1.00 10.37 O HETATM 1554 O HOH 56 -12.482 3.457 -2.308 1.00 24.54 O HETATM 1555 O HOH 57 -3.170 -8.154 5.350 1.00 17.29 O HETATM 1556 O HOH 58 9.194 -0.167 -2.288 1.00 18.27 O HETATM 1557 O HOH 59 -8.137 -5.071 -7.214 1.00 15.97 O HETATM 1558 O HOH 60 10.552 -14.532 1.006 1.00 18.61 O HETATM 1559 O HOH 61 5.198 -21.731 6.049 1.00 11.49 O HETATM 1560 O HOH 62 7.446 -17.164 -2.571 1.00 26.88 O HETATM 1561 O HOH 63 -12.740 -15.234 1.329 1.00 11.51 O HETATM 1562 O HOH 64 -2.115 -19.214 -7.005 1.00 15.92 O HETATM 1563 O HOH 65 1.670 -9.888 21.140 1.00 15.57 O HETATM 1564 O HOH 66 -8.660 -21.526 -5.310 1.00 17.04 O HETATM 1565 O HOH 67 2.804 -20.513 -2.988 1.00 13.99 O HETATM 1566 O HOH 68 5.845 -14.711 21.183 1.00 14.30 O HETATM 1567 O HOH 69 13.061 5.080 5.216 1.00 16.19 O HETATM 1568 O HOH 70 -4.392 -23.351 2.361 1.00 12.82 O HETATM 1569 O HOH 71 -10.730 -19.872 6.958 1.00 22.80 O HETATM 1570 O HOH 72 12.482 -8.708 -4.192 1.00 18.69 O HETATM 1571 O HOH 73 -10.292 -17.570 5.699 1.00 17.68 O HETATM 1572 O HOH 74 -9.176 -18.936 -4.976 1.00 17.53 O HETATM 1573 O HOH 75 -10.233 -11.456 -5.479 1.00 11.70 O HETATM 1574 O HOH 76 -2.542 -11.413 14.908 1.00 10.64 O HETATM 1575 O HOH 77 -9.367 -11.859 6.968 1.00 14.57 O HETATM 1576 O HOH 78 3.468 -18.413 13.431 1.00 16.47 O HETATM 1577 O HOH 79 -3.954 -7.427 1.778 1.00 17.02 O HETATM 1578 O HOH 80 -5.243 -23.721 -3.858 1.00 13.89 O HETATM 1579 O HOH 81 -10.840 1.518 -3.857 1.00 16.48 O HETATM 1580 O HOH 82 8.526 1.085 3.260 1.00 11.19 O HETATM 1581 O HOH 83 -3.317 -13.833 16.601 1.00 11.36 O HETATM 1582 O HOH 84 -5.685 -1.398 -5.817 1.00 14.95 O HETATM 1583 O HOH 85 2.326 -0.524 -9.441 1.00 28.94 O HETATM 1584 O HOH 86 -14.813 -1.489 -2.809 1.00 11.73 O HETATM 1585 O HOH 87 -13.303 -8.828 -5.217 1.00 14.81 O HETATM 1586 O HOH 88 2.178 -23.154 -3.942 1.00 12.87 O HETATM 1587 O HOH 89 -3.757 -21.267 9.913 1.00 14.83 O HETATM 1588 O HOH 90 3.424 -5.358 25.185 1.00 15.36 O HETATM 1589 O HOH 91 -5.071 -11.707 15.161 1.00 14.39 O HETATM 1590 O HOH 92 14.470 -7.319 2.614 1.00 21.31 O HETATM 1591 O HOH 93 3.369 5.086 -4.159 1.00 21.06 O HETATM 1592 O HOH 94 12.472 4.034 0.386 1.00 14.57 O HETATM 1593 O HOH 95 10.850 -0.492 1.781 1.00 17.01 O HETATM 1594 O HOH 96 11.844 -4.189 1.548 1.00 17.04 O HETATM 1595 C1 CIT A 97 11.013 8.336 0.458 1.00 0.04 C HETATM 1596 O1 CIT A 97 10.681 7.188 0.085 1.00 -0.57 O HETATM 1597 O2 CIT A 97 11.812 9.003 -0.248 1.00 -0.57 O HETATM 1598 C2 CIT A 97 10.466 8.889 1.754 1.00 0.04 C HETATM 1599 C3 CIT A 97 10.354 7.759 2.783 1.00 0.13 C HETATM 1600 O7 CIT A 97 9.434 6.752 2.295 1.00 -0.38 O HETATM 1601 H3 CIT A 97 9.756 6.402 1.473 1.00 0.21 H HETATM 1602 C4 CIT A 97 9.893 8.369 4.115 1.00 0.04 C HETATM 1603 C5 CIT A 97 9.417 7.358 5.142 1.00 0.04 C HETATM 1604 O3 CIT A 97 9.029 7.737 6.281 1.00 -0.57 O HETATM 1605 O4 CIT A 97 9.424 6.135 4.879 1.00 -0.57 O HETATM 1606 H4 CIT A 97 9.065 9.062 3.906 1.00 0.05 H HETATM 1607 H5 CIT A 97 10.737 8.926 4.548 1.00 0.05 H HETATM 1608 C6 CIT A 97 11.727 7.133 2.922 1.00 0.08 C HETATM 1609 O5 CIT A 97 12.736 7.848 3.056 1.00 -0.54 O HETATM 1610 O6 CIT A 97 11.865 5.887 2.878 1.00 -0.54 O HETATM 1611 H1 CIT A 97 9.471 9.324 1.577 1.00 0.05 H HETATM 1612 H2 CIT A 97 11.143 9.667 2.136 1.00 0.05 H CONECT 1 2 6 7 8 CONECT 6 1 CONECT 7 1 CONECT 8 1 CONECT 32 22 33 40 CONECT 33 32 34 36 CONECT 34 33 35 41 CONECT 35 34 CONECT 36 33 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 CONECT 40 32 CONECT 91 88 92 99 CONECT 92 91 93 95 CONECT 93 92 94 100 CONECT 94 93 CONECT 95 92 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 CONECT 99 91 CONECT 752 753 757 758 759 CONECT 757 752 CONECT 758 752 CONECT 759 752 CONECT 783 773 784 791 CONECT 784 783 785 787 CONECT 785 784 786 792 CONECT 786 785 CONECT 787 784 788 CONECT 788 787 789 CONECT 789 788 790 CONECT 790 789 CONECT 791 783 CONECT 842 839 843 850 CONECT 843 842 844 846 CONECT 844 843 845 851 CONECT 845 844 CONECT 846 843 847 CONECT 847 846 848 CONECT 848 847 849 CONECT 849 848 CONECT 850 842 CONECT 1595 1596 1597 1598 CONECT 1596 1595 CONECT 1597 1595 CONECT 1598 1595 1599 1611 1612 CONECT 1599 1598 1600 1602 1608 CONECT 1600 1599 1601 CONECT 1601 1600 CONECT 1602 1599 1603 1606 1607 CONECT 1603 1602 1604 1605 CONECT 1604 1603 CONECT 1605 1603 CONECT 1606 1602 CONECT 1607 1602 CONECT 1608 1599 1609 1610 CONECT 1609 1608 CONECT 1610 1608 CONECT 1611 1598 CONECT 1612 1598 MASTER 0 0 0 0 0 0 0 0 1610 2 62 14 END
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Related entries of code: 4oi6
Entries with 90% protein sequence similarity cutoff in PDBbind
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Protein Sequence Similarity
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Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
1i2s
RCSB PDB
PDBbind
CIT
1o4l
RCSB PDB
PDBbind
CIT
1rq2
RCSB PDB
PDBbind
CIT
2c4v
RCSB PDB
PDBbind
CIT
2fw6
RCSB PDB
PDBbind
CIT
2fwp
RCSB PDB
PDBbind
CIT
2qpq
RCSB PDB
PDBbind
CIT
3itc
RCSB PDB
PDBbind
CIT
3kgq
RCSB PDB
PDBbind
CIT
4aci
RCSB PDB
PDBbind
CIT
4eu3
RCSB PDB
PDBbind
CIT
4o61
RCSB PDB
PDBbind
CIT
4rgd
RCSB PDB
PDBbind
CIT
6knh
RCSB PDB
PDBbind
CIT
5go2
RCSB PDB
PDBbind
CIT
Entry Information
PDB ID
4oi6
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Nickel responsive protein SCO4226
Ligand Name
CIT
EC.Number
E.C.-.-.-.-
Resolution
2.04(Å)
Affinity (Kd/Ki/IC50)
Kd=10uM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) Plos One Vol. 9: pp. e109660-e109660
Ligand Properties
Formula
C
6
H
8
O
7
Molecular Weight
192.124
Exact Mass
192.027
No. of atoms
21
No. of bonds
20
Polar Surface Area
132.13
LOGP Value
1.76 (
Computed with XLOGP3
)
-1.25 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 7
No. of Rotatable Bonds: 3
No. of Nitrogen and Oxygen Atoms: 7
No. of Rings: 0
Canonical SMILES
OC(=O)C(CC(=O)O)(CC(=O)O)O
InChI String
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
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):
Q9FCE4
Entrez Gene ID
NCBI Entrez Gene ID:
1099666
ASD
Information of known allosteric effects of PDB entries
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