Browse entries in the PDBbind-CN Database
HEADER 2JQ9_COMPLEX COMPND 2JQ9_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 71 THR LEU GLN LYS ALA ILE ASP LEU VAL THR LYS ALA THR SEQRES 2 A 71 GLU GLU ASP LYS ALA LYS ASN TYR GLU GLU ALA LEU ARG SEQRES 3 A 71 LEU TYR GLN HIS ALA VAL GLU TYR PHE LEU HIS ALA ILE SEQRES 4 A 71 LYS TYR GLU ALA HIS SER ASP LYS ALA LYS GLU SER ILE SEQRES 5 A 71 ARG ALA LYS CYS VAL GLN TYR LEU ASP ARG ALA GLU LYS SEQRES 6 A 71 LEU LYS ASP TYR LEU ARG HET GLU A 72 221 ATOM 1 N THR A 5 -10.270 -7.450 8.263 1.00 4.32 N ATOM 2 CA THR A 5 -9.149 -6.686 7.747 1.00 42.30 C ATOM 3 C THR A 5 -8.472 -7.425 6.597 1.00 0.11 C ATOM 4 O THR A 5 -7.932 -6.805 5.681 1.00 72.20 O ATOM 5 CB THR A 5 -8.137 -6.416 8.861 1.00 72.00 C ATOM 6 OG1 THR A 5 -8.799 -6.133 10.082 1.00 62.10 O ATOM 7 CG2 THR A 5 -7.211 -5.258 8.561 1.00 61.10 C ATOM 8 HA THR A 5 -9.529 -5.736 7.371 1.00 0.00 H ATOM 9 HB THR A 5 -7.541 -7.325 8.936 1.00 0.00 H ATOM 10 HG1 THR A 5 -8.127 -5.962 10.788 1.00 0.00 H ATOM 11 HG23 THR A 5 -6.686 -5.447 7.625 1.00 0.00 H ATOM 12 HG21 THR A 5 -7.794 -4.341 8.473 1.00 0.00 H ATOM 13 HG22 THR A 5 -6.488 -5.154 9.370 1.00 0.00 H ATOM 14 HN3 THR A 5 -9.931 -8.370 8.609 1.00 0.00 H ATOM 15 HN2 THR A 5 -10.965 -7.599 7.504 1.00 0.00 H ATOM 16 HN1 THR A 5 -10.714 -6.927 9.044 1.00 0.00 H ATOM 17 N LEU A 6 -8.506 -8.752 6.652 1.00 22.40 N ATOM 18 CA LEU A 6 -7.895 -9.576 5.615 1.00 23.20 C ATOM 19 C LEU A 6 -8.528 -9.296 4.256 1.00 1.11 C ATOM 20 O LEU A 6 -7.831 -9.005 3.283 1.00 44.20 O ATOM 21 CB LEU A 6 -8.038 -11.050 5.962 1.00 61.10 C ATOM 22 CG LEU A 6 -6.925 -11.620 6.844 1.00 61.30 C ATOM 23 CD1 LEU A 6 -5.609 -11.660 6.084 1.00 33.40 C ATOM 24 CD2 LEU A 6 -6.783 -10.800 8.117 1.00 1.44 C ATOM 25 HA LEU A 6 -6.836 -9.324 5.560 1.00 0.00 H ATOM 26 HB2 LEU A 6 -8.985 -11.184 6.484 1.00 0.00 H ATOM 27 HB3 LEU A 6 -8.055 -11.616 5.031 1.00 0.00 H ATOM 28 HG LEU A 6 -7.192 -12.640 7.120 1.00 0.00 H ATOM 29 HD21 LEU A 6 -6.539 -9.770 7.859 1.00 0.00 H ATOM 30 HD22 LEU A 6 -7.722 -10.824 8.670 1.00 0.00 H ATOM 31 HD23 LEU A 6 -5.987 -11.220 8.732 1.00 0.00 H ATOM 32 HD11 LEU A 6 -5.719 -12.290 5.202 1.00 0.00 H ATOM 33 HD12 LEU A 6 -5.336 -10.650 5.779 1.00 0.00 H ATOM 34 HD13 LEU A 6 -4.831 -12.068 6.729 1.00 0.00 H ATOM 35 H LEU A 6 -8.980 -9.215 7.454 1.00 0.00 H ATOM 36 N GLN A 7 -9.852 -9.387 4.195 1.00 44.20 N ATOM 37 CA GLN A 7 -10.580 -9.144 2.955 1.00 14.10 C ATOM 38 C GLN A 7 -10.330 -7.725 2.450 1.00 72.20 C ATOM 39 O GLN A 7 -10.110 -7.509 1.258 1.00 42.10 O ATOM 40 CB GLN A 7 -12.070 -9.373 3.164 1.00 41.40 C ATOM 41 CG GLN A 7 -12.510 -10.800 2.898 1.00 1.45 C ATOM 42 CD GLN A 7 -12.960 -11.010 1.466 1.00 5.25 C ATOM 43 OE1 GLN A 7 -14.160 -11.090 1.184 1.00 63.00 O ATOM 44 NE2 GLN A 7 -12.000 -11.110 0.552 1.00 2.45 N ATOM 45 HA GLN A 7 -10.218 -9.845 2.203 1.00 0.00 H ATOM 46 HB2 GLN A 7 -12.315 -9.123 4.196 1.00 0.00 H ATOM 47 HB3 GLN A 7 -12.618 -8.713 2.492 1.00 0.00 H ATOM 48 HG2 GLN A 7 -11.674 -11.468 3.104 1.00 0.00 H ATOM 49 HG3 GLN A 7 -13.338 -11.041 3.564 1.00 0.00 H ATOM 50 HE22 GLN A 7 -11.002 -11.036 0.836 1.00 0.00 H ATOM 51 HE21 GLN A 7 -12.247 -11.262 -0.447 1.00 0.00 H ATOM 52 H GLN A 7 -10.383 -9.638 5.053 1.00 0.00 H ATOM 53 N LYS A 8 -10.370 -6.763 3.366 1.00 1.12 N ATOM 54 CA LYS A 8 -10.150 -5.365 3.014 1.00 53.20 C ATOM 55 C LYS A 8 -8.750 -5.156 2.456 1.00 54.20 C ATOM 56 O LYS A 8 -8.540 -4.330 1.568 1.00 35.10 O ATOM 57 CB LYS A 8 -10.360 -4.470 4.236 1.00 35.00 C ATOM 58 CG LYS A 8 -11.810 -4.054 4.440 1.00 63.30 C ATOM 59 CD LYS A 8 -11.910 -2.685 5.093 1.00 53.40 C ATOM 60 CE LYS A 8 -13.210 -2.530 5.865 1.00 20.30 C ATOM 61 NZ LYS A 8 -13.330 -1.180 6.481 1.00 52.20 N ATOM 62 HA LYS A 8 -10.872 -5.095 2.244 1.00 0.00 H ATOM 63 HB2 LYS A 8 -10.028 -5.011 5.122 1.00 0.00 H ATOM 64 HB3 LYS A 8 -9.756 -3.571 4.114 1.00 0.00 H ATOM 65 HG2 LYS A 8 -12.309 -4.022 3.472 1.00 0.00 H ATOM 66 HG3 LYS A 8 -12.303 -4.788 5.078 1.00 0.00 H ATOM 67 HD2 LYS A 8 -11.073 -2.558 5.779 1.00 0.00 H ATOM 68 HD3 LYS A 8 -11.864 -1.919 4.319 1.00 0.00 H ATOM 69 HE2 LYS A 8 -13.244 -3.282 6.653 1.00 0.00 H ATOM 70 HE3 LYS A 8 -14.046 -2.682 5.183 1.00 0.00 H ATOM 71 HZ1 LYS A 8 -12.539 -1.029 7.139 1.00 0.00 H ATOM 72 HZ2 LYS A 8 -13.305 -0.456 5.735 1.00 0.00 H ATOM 73 HZ3 LYS A 8 -14.230 -1.115 6.998 1.00 0.00 H ATOM 74 H LYS A 8 -10.563 -7.013 4.357 1.00 0.00 H ATOM 75 N ALA A 9 -7.792 -5.911 2.984 1.00 73.40 N ATOM 76 CA ALA A 9 -6.407 -5.809 2.539 1.00 32.20 C ATOM 77 C ALA A 9 -6.247 -6.343 1.120 1.00 31.30 C ATOM 78 O ALA A 9 -5.541 -5.755 0.300 1.00 72.10 O ATOM 79 CB ALA A 9 -5.491 -6.559 3.494 1.00 31.40 C ATOM 80 HA ALA A 9 -6.127 -4.756 2.536 1.00 0.00 H ATOM 81 HB1 ALA A 9 -5.578 -6.129 4.492 1.00 0.00 H ATOM 82 HB2 ALA A 9 -5.780 -7.610 3.523 1.00 0.00 H ATOM 83 HB3 ALA A 9 -4.461 -6.474 3.149 1.00 0.00 H ATOM 84 H ALA A 9 -8.036 -6.591 3.732 1.00 0.00 H ATOM 85 N ILE A 10 -6.905 -7.462 0.836 1.00 44.40 N ATOM 86 CA ILE A 10 -6.835 -8.076 -0.485 1.00 33.10 C ATOM 87 C ILE A 10 -7.718 -7.334 -1.483 1.00 12.50 C ATOM 88 O ILE A 10 -7.297 -7.041 -2.602 1.00 4.01 O ATOM 89 CB ILE A 10 -7.262 -9.555 -0.441 1.00 1.12 C ATOM 90 CG1 ILE A 10 -6.536 -10.280 0.689 1.00 20.40 C ATOM 91 CG2 ILE A 10 -6.985 -10.220 -1.778 1.00 24.40 C ATOM 92 CD1 ILE A 10 -7.170 -11.600 1.059 1.00 44.20 C ATOM 93 HA ILE A 10 -5.795 -8.015 -0.807 1.00 0.00 H ATOM 94 HB ILE A 10 -8.333 -9.609 -0.248 1.00 0.00 H ATOM 95 HG12 ILE A 10 -5.508 -10.465 0.377 1.00 0.00 H ATOM 96 HG13 ILE A 10 -6.537 -9.637 1.569 1.00 0.00 H ATOM 97 HD11 ILE A 10 -8.196 -11.430 1.384 1.00 0.00 H ATOM 98 HD12 ILE A 10 -7.167 -12.259 0.191 1.00 0.00 H ATOM 99 HD13 ILE A 10 -6.603 -12.060 1.868 1.00 0.00 H ATOM 100 HG21 ILE A 10 -7.546 -9.709 -2.560 1.00 0.00 H ATOM 101 HG22 ILE A 10 -5.919 -10.162 -1.997 1.00 0.00 H ATOM 102 HG23 ILE A 10 -7.292 -11.265 -1.733 1.00 0.00 H ATOM 103 H ILE A 10 -7.484 -7.911 1.574 1.00 0.00 H ATOM 104 N ASP A 11 -8.944 -7.031 -1.069 1.00 75.40 N ATOM 105 CA ASP A 11 -9.887 -6.323 -1.927 1.00 14.20 C ATOM 106 C ASP A 11 -9.335 -4.960 -2.334 1.00 53.40 C ATOM 107 O ASP A 11 -9.596 -4.477 -3.435 1.00 1.40 O ATOM 108 CB ASP A 11 -11.220 -6.149 -1.212 1.00 12.40 C ATOM 109 CG ASP A 11 -12.140 -7.346 -1.397 1.00 61.10 C ATOM 110 OD1 ASP A 11 -11.620 -8.483 -1.442 1.00 3.54 O ATOM 111 OD2 ASP A 11 -13.370 -7.146 -1.496 1.00 10.10 O ATOM 112 HA ASP A 11 -10.038 -6.918 -2.828 1.00 0.00 H ATOM 113 HB2 ASP A 11 -11.031 -6.014 -0.147 1.00 0.00 H ATOM 114 HB3 ASP A 11 -11.716 -5.262 -1.607 1.00 0.00 H ATOM 115 H ASP A 11 -9.238 -7.305 -0.110 1.00 0.00 H ATOM 116 N LEU A 12 -8.569 -4.347 -1.437 1.00 15.10 N ATOM 117 CA LEU A 12 -7.979 -3.040 -1.703 1.00 63.50 C ATOM 118 C LEU A 12 -6.891 -3.141 -2.767 1.00 40.00 C ATOM 119 O LEU A 12 -6.924 -2.430 -3.772 1.00 42.30 O ATOM 120 CB LEU A 12 -7.397 -2.449 -0.417 1.00 35.20 C ATOM 121 CG LEU A 12 -8.387 -1.655 0.436 1.00 4.53 C ATOM 122 CD1 LEU A 12 -7.865 -1.502 1.856 1.00 21.30 C ATOM 123 CD2 LEU A 12 -8.652 -0.292 -0.187 1.00 54.00 C ATOM 124 HA LEU A 12 -8.765 -2.383 -2.074 1.00 0.00 H ATOM 125 HB2 LEU A 12 -7.011 -3.270 0.188 1.00 0.00 H ATOM 126 HB3 LEU A 12 -6.577 -1.785 -0.691 1.00 0.00 H ATOM 127 HG LEU A 12 -9.328 -2.204 0.474 1.00 0.00 H ATOM 128 HD21 LEU A 12 -7.716 0.263 -0.255 1.00 0.00 H ATOM 129 HD22 LEU A 12 -9.070 -0.425 -1.185 1.00 0.00 H ATOM 130 HD23 LEU A 12 -9.359 0.259 0.434 1.00 0.00 H ATOM 131 HD11 LEU A 12 -7.727 -2.488 2.299 1.00 0.00 H ATOM 132 HD12 LEU A 12 -6.911 -0.974 1.836 1.00 0.00 H ATOM 133 HD13 LEU A 12 -8.584 -0.934 2.447 1.00 0.00 H ATOM 134 H LEU A 12 -8.386 -4.810 -0.524 1.00 0.00 H ATOM 135 N VAL A 13 -5.929 -4.029 -2.541 1.00 73.50 N ATOM 136 CA VAL A 13 -4.832 -4.223 -3.480 1.00 32.50 C ATOM 137 C VAL A 13 -5.344 -4.725 -4.826 1.00 55.40 C ATOM 138 O VAL A 13 -4.807 -4.374 -5.877 1.00 70.40 O ATOM 139 CB VAL A 13 -3.792 -5.219 -2.929 1.00 3.04 C ATOM 140 CG1 VAL A 13 -4.418 -6.589 -2.716 1.00 65.20 C ATOM 141 CG2 VAL A 13 -2.593 -5.311 -3.860 1.00 13.00 C ATOM 142 HA VAL A 13 -4.355 -3.253 -3.617 1.00 0.00 H ATOM 143 HB VAL A 13 -3.445 -4.852 -1.963 1.00 0.00 H ATOM 144 HG11 VAL A 13 -5.238 -6.505 -2.003 1.00 0.00 H ATOM 145 HG12 VAL A 13 -4.798 -6.965 -3.666 1.00 0.00 H ATOM 146 HG13 VAL A 13 -3.665 -7.275 -2.327 1.00 0.00 H ATOM 147 HG21 VAL A 13 -2.922 -5.651 -4.842 1.00 0.00 H ATOM 148 HG22 VAL A 13 -2.129 -4.329 -3.951 1.00 0.00 H ATOM 149 HG23 VAL A 13 -1.872 -6.019 -3.452 1.00 0.00 H ATOM 150 H VAL A 13 -5.960 -4.600 -1.672 1.00 0.00 H ATOM 151 N THR A 14 -6.387 -5.548 -4.787 1.00 62.10 N ATOM 152 CA THR A 14 -6.973 -6.098 -6.004 1.00 64.00 C ATOM 153 C THR A 14 -7.481 -4.984 -6.913 1.00 50.50 C ATOM 154 O THR A 14 -7.307 -5.034 -8.131 1.00 75.00 O ATOM 155 CB THR A 14 -8.117 -7.054 -5.659 1.00 11.30 C ATOM 156 OG1 THR A 14 -7.658 -8.104 -4.825 1.00 74.30 O ATOM 157 CG2 THR A 14 -8.761 -7.683 -6.876 1.00 41.50 C ATOM 158 HA THR A 14 -6.197 -6.650 -6.534 1.00 0.00 H ATOM 159 HB THR A 14 -8.862 -6.441 -5.151 1.00 0.00 H ATOM 160 HG1 THR A 14 -7.295 -7.723 -3.987 1.00 0.00 H ATOM 161 HG23 THR A 14 -9.125 -6.898 -7.539 1.00 0.00 H ATOM 162 HG21 THR A 14 -8.025 -8.292 -7.401 1.00 0.00 H ATOM 163 HG22 THR A 14 -9.595 -8.310 -6.561 1.00 0.00 H ATOM 164 H THR A 14 -6.795 -5.806 -3.866 1.00 0.00 H ATOM 165 N LYS A 15 -8.110 -3.978 -6.313 1.00 64.30 N ATOM 166 CA LYS A 15 -8.643 -2.851 -7.069 1.00 14.20 C ATOM 167 C LYS A 15 -7.515 -1.980 -7.613 1.00 3.31 C ATOM 168 O LYS A 15 -7.642 -1.376 -8.678 1.00 13.10 O ATOM 169 CB LYS A 15 -9.571 -2.012 -6.188 1.00 44.20 C ATOM 170 CG LYS A 15 -10.910 -2.665 -5.930 1.00 31.20 C ATOM 171 CD LYS A 15 -11.930 -2.295 -7.002 1.00 33.20 C ATOM 172 CE LYS A 15 -12.800 -1.130 -6.565 1.00 43.30 C ATOM 173 NZ LYS A 15 -12.000 0.107 -6.337 1.00 22.20 N ATOM 174 HA LYS A 15 -9.212 -3.246 -7.911 1.00 0.00 H ATOM 175 HB2 LYS A 15 -9.079 -1.843 -5.230 1.00 0.00 H ATOM 176 HB3 LYS A 15 -9.743 -1.055 -6.680 1.00 0.00 H ATOM 177 HG2 LYS A 15 -10.781 -3.747 -5.923 1.00 0.00 H ATOM 178 HG3 LYS A 15 -11.282 -2.338 -4.959 1.00 0.00 H ATOM 179 HD2 LYS A 15 -11.401 -2.020 -7.914 1.00 0.00 H ATOM 180 HD3 LYS A 15 -12.566 -3.158 -7.199 1.00 0.00 H ATOM 181 HE2 LYS A 15 -13.308 -1.397 -5.638 1.00 0.00 H ATOM 182 HE3 LYS A 15 -13.541 -0.933 -7.340 1.00 0.00 H ATOM 183 HZ1 LYS A 15 -11.295 -0.070 -5.594 1.00 0.00 H ATOM 184 HZ2 LYS A 15 -11.517 0.373 -7.219 1.00 0.00 H ATOM 185 HZ3 LYS A 15 -12.632 0.878 -6.040 1.00 0.00 H ATOM 186 H LYS A 15 -8.225 -3.995 -5.279 1.00 0.00 H ATOM 187 N ALA A 16 -6.411 -1.921 -6.875 1.00 23.00 N ATOM 188 CA ALA A 16 -5.260 -1.125 -7.284 1.00 13.30 C ATOM 189 C ALA A 16 -4.586 -1.727 -8.512 1.00 70.20 C ATOM 190 O ALA A 16 -4.176 -1.007 -9.422 1.00 21.50 O ATOM 191 CB ALA A 16 -4.267 -1.008 -6.138 1.00 33.20 C ATOM 192 HA ALA A 16 -5.613 -0.128 -7.548 1.00 0.00 H ATOM 193 HB1 ALA A 16 -4.750 -0.526 -5.288 1.00 0.00 H ATOM 194 HB2 ALA A 16 -3.928 -2.003 -5.849 1.00 0.00 H ATOM 195 HB3 ALA A 16 -3.413 -0.411 -6.458 1.00 0.00 H ATOM 196 H ALA A 16 -6.367 -2.456 -5.984 1.00 0.00 H ATOM 197 N THR A 17 -4.476 -3.051 -8.531 1.00 13.50 N ATOM 198 CA THR A 17 -3.851 -3.750 -9.648 1.00 13.20 C ATOM 199 C THR A 17 -4.616 -3.498 -10.940 1.00 4.32 C ATOM 200 O THR A 17 -4.027 -3.144 -11.960 1.00 13.50 O ATOM 201 CB THR A 17 -3.786 -5.252 -9.365 1.00 41.00 C ATOM 202 OG1 THR A 17 -3.863 -5.503 -7.973 1.00 41.50 O ATOM 203 CG2 THR A 17 -2.520 -5.903 -9.879 1.00 71.20 C ATOM 204 HA THR A 17 -2.838 -3.366 -9.765 1.00 0.00 H ATOM 205 HB THR A 17 -4.637 -5.683 -9.892 1.00 0.00 H ATOM 206 HG1 THR A 17 -4.717 -5.147 -7.621 1.00 0.00 H ATOM 207 HG23 THR A 17 -2.432 -5.727 -10.951 1.00 0.00 H ATOM 208 HG21 THR A 17 -1.659 -5.474 -9.367 1.00 0.00 H ATOM 209 HG22 THR A 17 -2.561 -6.975 -9.688 1.00 0.00 H ATOM 210 H THR A 17 -4.845 -3.602 -7.730 1.00 0.00 H ATOM 211 N GLU A 18 -5.931 -3.682 -10.890 1.00 70.20 N ATOM 212 CA GLU A 18 -6.777 -3.474 -12.060 1.00 10.00 C ATOM 213 C GLU A 18 -6.675 -2.035 -12.560 1.00 32.20 C ATOM 214 O GLU A 18 -6.671 -1.783 -13.760 1.00 63.20 O ATOM 215 CB GLU A 18 -8.232 -3.809 -11.730 1.00 73.30 C ATOM 216 CG GLU A 18 -8.791 -3.009 -10.560 1.00 24.30 C ATOM 217 CD GLU A 18 -10.270 -3.235 -10.360 1.00 53.20 C ATOM 218 OE1 GLU A 18 -10.670 -4.392 -10.100 1.00 32.20 O ATOM 219 OE2 GLU A 18 -11.040 -2.256 -10.460 1.00 12.30 O ATOM 220 HA GLU A 18 -6.428 -4.139 -12.850 1.00 0.00 H ATOM 221 HB2 GLU A 18 -8.841 -3.604 -12.610 1.00 0.00 H ATOM 222 HB3 GLU A 18 -8.295 -4.869 -11.484 1.00 0.00 H ATOM 223 HG2 GLU A 18 -8.266 -3.304 -9.652 1.00 0.00 H ATOM 224 HG3 GLU A 18 -8.621 -1.949 -10.748 1.00 0.00 H ATOM 225 H GLU A 18 -6.368 -3.982 -9.995 1.00 0.00 H ATOM 226 N GLU A 19 -6.592 -1.096 -11.620 1.00 4.53 N ATOM 227 CA GLU A 19 -6.490 0.318 -11.960 1.00 42.10 C ATOM 228 C GLU A 19 -5.209 0.597 -12.740 1.00 64.10 C ATOM 229 O GLU A 19 -5.235 1.253 -13.780 1.00 52.10 O ATOM 230 CB GLU A 19 -6.529 1.176 -10.700 1.00 2.13 C ATOM 231 CG GLU A 19 -7.912 1.280 -10.080 1.00 53.10 C ATOM 232 CD GLU A 19 -8.851 2.154 -10.880 1.00 70.40 C ATOM 233 OE1 GLU A 19 -8.578 2.369 -12.080 1.00 14.20 O ATOM 234 OE2 GLU A 19 -9.860 2.625 -10.320 1.00 42.40 O ATOM 235 HA GLU A 19 -7.343 0.575 -12.588 1.00 0.00 H ATOM 236 HB2 GLU A 19 -5.853 0.740 -9.965 1.00 0.00 H ATOM 237 HB3 GLU A 19 -6.189 2.180 -10.955 1.00 0.00 H ATOM 238 HG2 GLU A 19 -8.340 0.280 -10.013 1.00 0.00 H ATOM 239 HG3 GLU A 19 -7.814 1.700 -9.079 1.00 0.00 H ATOM 240 H GLU A 19 -6.600 -1.378 -10.619 1.00 0.00 H ATOM 241 N ASP A 20 -4.090 0.095 -12.230 1.00 4.21 N ATOM 242 CA ASP A 20 -2.798 0.290 -12.880 1.00 31.50 C ATOM 243 C ASP A 20 -2.822 -0.236 -14.310 1.00 22.00 C ATOM 244 O ASP A 20 -2.118 0.276 -15.180 1.00 31.30 O ATOM 245 CB ASP A 20 -1.694 -0.411 -12.090 1.00 61.00 C ATOM 246 CG ASP A 20 -0.307 0.015 -12.520 1.00 72.50 C ATOM 247 OD1 ASP A 20 -0.132 1.203 -12.870 1.00 43.50 O ATOM 248 OD2 ASP A 20 0.605 -0.838 -12.520 1.00 61.40 O ATOM 249 HA ASP A 20 -2.594 1.360 -12.907 1.00 0.00 H ATOM 250 HB2 ASP A 20 -1.819 -0.177 -11.033 1.00 0.00 H ATOM 251 HB3 ASP A 20 -1.790 -1.487 -12.236 1.00 0.00 H ATOM 252 H ASP A 20 -4.136 -0.450 -11.346 1.00 0.00 H ATOM 253 N LYS A 21 -3.636 -1.259 -14.550 1.00 5.03 N ATOM 254 CA LYS A 21 -3.753 -1.854 -15.870 1.00 63.30 C ATOM 255 C LYS A 21 -4.612 -0.985 -16.790 1.00 13.20 C ATOM 256 O LYS A 21 -4.461 -1.018 -18.010 1.00 62.20 O ATOM 257 CB LYS A 21 -4.352 -3.258 -15.770 1.00 51.30 C ATOM 258 CG LYS A 21 -3.313 -4.350 -15.590 1.00 62.30 C ATOM 259 CD LYS A 21 -3.836 -5.469 -14.700 1.00 75.00 C ATOM 260 CE LYS A 21 -2.779 -6.537 -14.470 1.00 45.30 C ATOM 261 NZ LYS A 21 -1.565 -5.983 -13.810 1.00 34.20 N ATOM 262 HA LYS A 21 -2.753 -1.923 -16.297 1.00 0.00 H ATOM 263 HB2 LYS A 21 -5.031 -3.284 -14.917 1.00 0.00 H ATOM 264 HB3 LYS A 21 -4.911 -3.461 -16.684 1.00 0.00 H ATOM 265 HG2 LYS A 21 -3.058 -4.762 -16.566 1.00 0.00 H ATOM 266 HG3 LYS A 21 -2.421 -3.920 -15.134 1.00 0.00 H ATOM 267 HD2 LYS A 21 -4.131 -5.049 -13.738 1.00 0.00 H ATOM 268 HD3 LYS A 21 -4.703 -5.925 -15.177 1.00 0.00 H ATOM 269 HE2 LYS A 21 -2.494 -6.964 -15.431 1.00 0.00 H ATOM 270 HE3 LYS A 21 -3.199 -7.319 -13.837 1.00 0.00 H ATOM 271 HZ1 LYS A 21 -1.154 -5.241 -14.411 1.00 0.00 H ATOM 272 HZ2 LYS A 21 -1.827 -5.579 -12.888 1.00 0.00 H ATOM 273 HZ3 LYS A 21 -0.869 -6.744 -13.672 1.00 0.00 H ATOM 274 H LYS A 21 -4.206 -1.645 -13.770 1.00 0.00 H ATOM 275 N ALA A 22 -5.514 -0.211 -16.190 1.00 70.30 N ATOM 276 CA ALA A 22 -6.395 0.663 -16.960 1.00 24.00 C ATOM 277 C ALA A 22 -5.851 2.088 -17.010 1.00 51.20 C ATOM 278 O ALA A 22 -6.613 3.048 -17.130 1.00 51.30 O ATOM 279 CB ALA A 22 -7.794 0.653 -16.360 1.00 52.40 C ATOM 280 HA ALA A 22 -6.442 0.285 -17.981 1.00 0.00 H ATOM 281 HB1 ALA A 22 -8.189 -0.363 -16.380 1.00 0.00 H ATOM 282 HB2 ALA A 22 -7.749 1.006 -15.330 1.00 0.00 H ATOM 283 HB3 ALA A 22 -8.442 1.308 -16.942 1.00 0.00 H ATOM 284 H ALA A 22 -5.593 -0.229 -15.153 1.00 0.00 H ATOM 285 N LYS A 23 -4.531 2.218 -16.930 1.00 73.40 N ATOM 286 CA LYS A 23 -3.887 3.527 -16.970 1.00 55.40 C ATOM 287 C LYS A 23 -4.398 4.425 -15.850 1.00 51.40 C ATOM 288 O LYS A 23 -4.456 5.646 -15.990 1.00 52.30 O ATOM 289 CB LYS A 23 -4.131 4.195 -18.320 1.00 51.20 C ATOM 290 CG LYS A 23 -3.925 3.265 -19.510 1.00 72.40 C ATOM 291 CD LYS A 23 -3.796 4.039 -20.810 1.00 64.10 C ATOM 292 CE LYS A 23 -2.340 4.232 -21.200 1.00 12.40 C ATOM 293 NZ LYS A 23 -2.136 5.482 -21.980 1.00 45.40 N ATOM 294 HA LYS A 23 -2.816 3.378 -16.830 1.00 0.00 H ATOM 295 HB2 LYS A 23 -5.157 4.561 -18.343 1.00 0.00 H ATOM 296 HB3 LYS A 23 -3.444 5.036 -18.417 1.00 0.00 H ATOM 297 HG2 LYS A 23 -3.016 2.684 -19.352 1.00 0.00 H ATOM 298 HG3 LYS A 23 -4.778 2.590 -19.583 1.00 0.00 H ATOM 299 HD2 LYS A 23 -4.305 3.490 -21.602 1.00 0.00 H ATOM 300 HD3 LYS A 23 -4.263 5.016 -20.689 1.00 0.00 H ATOM 301 HE2 LYS A 23 -2.021 3.383 -21.805 1.00 0.00 H ATOM 302 HE3 LYS A 23 -1.735 4.279 -20.294 1.00 0.00 H ATOM 303 HZ1 LYS A 23 -2.705 5.443 -22.850 1.00 0.00 H ATOM 304 HZ2 LYS A 23 -2.432 6.298 -21.408 1.00 0.00 H ATOM 305 HZ3 LYS A 23 -1.130 5.575 -22.226 1.00 0.00 H ATOM 306 H LYS A 23 -3.942 1.366 -16.837 1.00 0.00 H ATOM 307 N ASN A 24 -4.768 3.813 -14.730 1.00 22.30 N ATOM 308 CA ASN A 24 -5.273 4.560 -13.580 1.00 42.30 C ATOM 309 C ASN A 24 -4.271 4.534 -12.430 1.00 72.20 C ATOM 310 O ASN A 24 -4.408 3.748 -11.490 1.00 23.30 O ATOM 311 CB ASN A 24 -6.613 3.984 -13.120 1.00 72.30 C ATOM 312 CG ASN A 24 -7.794 4.667 -13.780 1.00 30.20 C ATOM 313 OD1 ASN A 24 -7.707 5.115 -14.920 1.00 15.50 O ATOM 314 ND2 ASN A 24 -8.908 4.750 -13.060 1.00 70.40 N ATOM 315 HA ASN A 24 -5.418 5.596 -13.886 1.00 0.00 H ATOM 316 HB2 ASN A 24 -6.641 2.922 -13.365 1.00 0.00 H ATOM 317 HB3 ASN A 24 -6.695 4.108 -12.040 1.00 0.00 H ATOM 318 HD22 ASN A 24 -8.936 4.356 -12.098 1.00 0.00 H ATOM 319 HD21 ASN A 24 -9.752 5.209 -13.459 1.00 0.00 H ATOM 320 H ASN A 24 -4.696 2.777 -14.670 1.00 0.00 H ATOM 321 N TYR A 25 -3.264 5.397 -12.510 1.00 11.30 N ATOM 322 CA TYR A 25 -2.238 5.473 -11.480 1.00 75.00 C ATOM 323 C TYR A 25 -2.799 6.082 -10.200 1.00 74.50 C ATOM 324 O TYR A 25 -2.456 5.657 -9.097 1.00 10.10 O ATOM 325 CB TYR A 25 -1.048 6.300 -11.970 1.00 63.10 C ATOM 326 CG TYR A 25 -0.622 5.969 -13.380 1.00 2.51 C ATOM 327 CD1 TYR A 25 0.275 4.939 -13.630 1.00 71.10 C ATOM 328 CD2 TYR A 25 -1.116 6.688 -14.460 1.00 65.40 C ATOM 329 CE1 TYR A 25 0.667 4.634 -14.920 1.00 23.30 C ATOM 330 CE2 TYR A 25 -0.730 6.389 -15.760 1.00 41.40 C ATOM 331 CZ TYR A 25 0.162 5.362 -15.980 1.00 33.40 C ATOM 332 OH TYR A 25 0.550 5.061 -17.270 1.00 15.20 O ATOM 333 HA TYR A 25 -1.901 4.459 -11.265 1.00 0.00 H ATOM 334 HB3 TYR A 25 -0.205 6.119 -11.303 1.00 0.00 H ATOM 335 HB2 TYR A 25 -1.321 7.354 -11.931 1.00 0.00 H ATOM 336 HD2 TYR A 25 -1.819 7.502 -14.284 1.00 0.00 H ATOM 337 HE2 TYR A 25 -1.129 6.961 -16.598 1.00 0.00 H ATOM 338 HE1 TYR A 25 1.372 3.822 -15.100 1.00 0.00 H ATOM 339 HD1 TYR A 25 0.676 4.362 -12.797 1.00 0.00 H ATOM 340 HH TYR A 25 1.189 4.305 -17.253 1.00 0.00 H ATOM 341 H TYR A 25 -3.207 6.035 -13.330 1.00 0.00 H ATOM 342 N GLU A 26 -3.664 7.079 -10.350 1.00 11.30 N ATOM 343 CA GLU A 26 -4.273 7.747 -9.211 1.00 60.40 C ATOM 344 C GLU A 26 -5.110 6.770 -8.392 1.00 25.40 C ATOM 345 O GLU A 26 -4.849 6.552 -7.209 1.00 24.40 O ATOM 346 CB GLU A 26 -5.143 8.915 -9.679 1.00 1.13 C ATOM 347 CG GLU A 26 -4.409 9.902 -10.570 1.00 40.30 C ATOM 348 CD GLU A 26 -5.317 10.993 -11.100 1.00 53.10 C ATOM 349 OE1 GLU A 26 -5.549 11.980 -10.370 1.00 62.20 O ATOM 350 OE2 GLU A 26 -5.795 10.860 -12.250 1.00 53.30 O ATOM 351 HA GLU A 26 -3.473 8.132 -8.579 1.00 0.00 H ATOM 352 HB2 GLU A 26 -5.990 8.513 -10.235 1.00 0.00 H ATOM 353 HB3 GLU A 26 -5.506 9.448 -8.800 1.00 0.00 H ATOM 354 HG2 GLU A 26 -3.607 10.364 -9.994 1.00 0.00 H ATOM 355 HG3 GLU A 26 -3.983 9.361 -11.415 1.00 0.00 H ATOM 356 H GLU A 26 -3.913 7.391 -11.310 1.00 0.00 H ATOM 357 N GLU A 27 -6.119 6.185 -9.030 1.00 65.40 N ATOM 358 CA GLU A 27 -6.996 5.231 -8.361 1.00 11.40 C ATOM 359 C GLU A 27 -6.215 4.006 -7.895 1.00 4.43 C ATOM 360 O GLU A 27 -6.560 3.383 -6.890 1.00 33.30 O ATOM 361 CB GLU A 27 -8.127 4.803 -9.297 1.00 53.30 C ATOM 362 CG GLU A 27 -9.359 5.689 -9.208 1.00 42.20 C ATOM 363 CD GLU A 27 -9.977 5.966 -10.560 1.00 73.30 C ATOM 364 OE1 GLU A 27 -10.700 5.091 -11.070 1.00 52.30 O ATOM 365 OE2 GLU A 27 -9.731 7.059 -11.110 1.00 25.40 O ATOM 366 HA GLU A 27 -7.423 5.721 -7.486 1.00 0.00 H ATOM 367 HB2 GLU A 27 -7.756 4.830 -10.321 1.00 0.00 H ATOM 368 HB3 GLU A 27 -8.417 3.783 -9.044 1.00 0.00 H ATOM 369 HG2 GLU A 27 -10.100 5.194 -8.580 1.00 0.00 H ATOM 370 HG3 GLU A 27 -9.075 6.638 -8.753 1.00 0.00 H ATOM 371 H GLU A 27 -6.287 6.413 -10.031 1.00 0.00 H ATOM 372 N ALA A 28 -5.163 3.665 -8.631 1.00 22.20 N ATOM 373 CA ALA A 28 -4.334 2.513 -8.293 1.00 55.40 C ATOM 374 C ALA A 28 -3.472 2.796 -7.068 1.00 14.10 C ATOM 375 O ALA A 28 -3.155 1.890 -6.298 1.00 2.22 O ATOM 376 CB ALA A 28 -3.461 2.127 -9.477 1.00 51.20 C ATOM 377 HA ALA A 28 -4.994 1.679 -8.054 1.00 0.00 H ATOM 378 HB1 ALA A 28 -4.095 1.874 -10.327 1.00 0.00 H ATOM 379 HB2 ALA A 28 -2.816 2.966 -9.740 1.00 0.00 H ATOM 380 HB3 ALA A 28 -2.848 1.266 -9.210 1.00 0.00 H ATOM 381 H ALA A 28 -4.924 4.233 -9.469 1.00 0.00 H ATOM 382 N LEU A 29 -3.095 4.059 -6.894 1.00 34.50 N ATOM 383 CA LEU A 29 -2.268 4.460 -5.761 1.00 1.23 C ATOM 384 C LEU A 29 -3.074 4.449 -4.466 1.00 0.04 C ATOM 385 O LEU A 29 -2.641 3.890 -3.459 1.00 31.10 O ATOM 386 CB LEU A 29 -1.679 5.853 -6.001 1.00 34.40 C ATOM 387 CG LEU A 29 -0.588 6.280 -5.016 1.00 62.10 C ATOM 388 CD1 LEU A 29 -1.192 6.621 -3.663 1.00 14.50 C ATOM 389 CD2 LEU A 29 0.462 5.187 -4.874 1.00 55.30 C ATOM 390 HA LEU A 29 -1.454 3.741 -5.664 1.00 0.00 H ATOM 391 HB2 LEU A 29 -1.253 5.871 -7.004 1.00 0.00 H ATOM 392 HB3 LEU A 29 -2.491 6.578 -5.940 1.00 0.00 H ATOM 393 HG LEU A 29 -0.102 7.173 -5.409 1.00 0.00 H ATOM 394 HD21 LEU A 29 -0.011 4.276 -4.506 1.00 0.00 H ATOM 395 HD22 LEU A 29 0.918 4.994 -5.845 1.00 0.00 H ATOM 396 HD23 LEU A 29 1.228 5.510 -4.170 1.00 0.00 H ATOM 397 HD11 LEU A 29 -1.903 7.439 -3.780 1.00 0.00 H ATOM 398 HD12 LEU A 29 -1.705 5.746 -3.265 1.00 0.00 H ATOM 399 HD13 LEU A 29 -0.399 6.922 -2.978 1.00 0.00 H ATOM 400 H LEU A 29 -3.397 4.778 -7.582 1.00 0.00 H ATOM 401 N ARG A 30 -4.247 5.072 -4.500 1.00 44.50 N ATOM 402 CA ARG A 30 -5.113 5.134 -3.327 1.00 0.11 C ATOM 403 C ARG A 30 -5.487 3.734 -2.851 1.00 64.50 C ATOM 404 O ARG A 30 -5.590 3.482 -1.651 1.00 55.20 O ATOM 405 CB ARG A 30 -6.378 5.934 -3.642 1.00 35.10 C ATOM 406 CG ARG A 30 -7.042 5.532 -4.950 1.00 34.40 C ATOM 407 CD ARG A 30 -8.442 6.112 -5.065 1.00 22.40 C ATOM 408 NE ARG A 30 -9.367 5.186 -5.713 1.00 33.00 N ATOM 409 CZ ARG A 30 -10.690 5.298 -5.655 1.00 23.30 C ATOM 410 NH1 ARG A 30 -11.250 6.295 -4.980 1.00 43.20 N ATOM 411 NH2 ARG A 30 -11.460 4.412 -6.274 1.00 50.30 N ATOM 412 HA ARG A 30 -4.565 5.634 -2.529 1.00 0.00 H ATOM 413 HB2 ARG A 30 -7.092 5.784 -2.832 1.00 0.00 H ATOM 414 HB3 ARG A 30 -6.113 6.990 -3.700 1.00 0.00 H ATOM 415 HG2 ARG A 30 -6.438 5.896 -5.781 1.00 0.00 H ATOM 416 HG3 ARG A 30 -7.104 4.445 -4.997 1.00 0.00 H ATOM 417 HD2 ARG A 30 -8.396 7.030 -5.650 1.00 0.00 H ATOM 418 HD3 ARG A 30 -8.813 6.338 -4.065 1.00 0.00 H ATOM 419 HE ARG A 30 -8.967 4.392 -6.252 1.00 0.00 H ATOM 420 HH12 ARG A 30 -12.286 6.377 -4.938 1.00 0.00 H ATOM 421 HH11 ARG A 30 -10.653 6.993 -4.493 1.00 0.00 H ATOM 422 HH22 ARG A 30 -12.495 4.501 -6.228 1.00 0.00 H ATOM 423 HH21 ARG A 30 -11.028 3.629 -6.805 1.00 0.00 H ATOM 424 H ARG A 30 -4.555 5.526 -5.383 1.00 0.00 H ATOM 425 N LEU A 31 -5.689 2.826 -3.800 1.00 44.40 N ATOM 426 CA LEU A 31 -6.052 1.451 -3.478 1.00 71.20 C ATOM 427 C LEU A 31 -4.842 0.676 -2.965 1.00 12.30 C ATOM 428 O LEU A 31 -4.974 -0.227 -2.139 1.00 3.41 O ATOM 429 CB LEU A 31 -6.638 0.753 -4.708 1.00 72.10 C ATOM 430 CG LEU A 31 -8.164 0.780 -4.801 1.00 63.10 C ATOM 431 CD1 LEU A 31 -8.786 0.208 -3.536 1.00 41.30 C ATOM 432 CD2 LEU A 31 -8.658 2.198 -5.046 1.00 73.40 C ATOM 433 HA LEU A 31 -6.806 1.475 -2.691 1.00 0.00 H ATOM 434 HB2 LEU A 31 -6.236 1.240 -5.597 1.00 0.00 H ATOM 435 HB3 LEU A 31 -6.318 -0.289 -4.690 1.00 0.00 H ATOM 436 HG LEU A 31 -8.469 0.160 -5.644 1.00 0.00 H ATOM 437 HD21 LEU A 31 -8.341 2.839 -4.223 1.00 0.00 H ATOM 438 HD22 LEU A 31 -8.239 2.571 -5.981 1.00 0.00 H ATOM 439 HD23 LEU A 31 -9.746 2.196 -5.109 1.00 0.00 H ATOM 440 HD11 LEU A 31 -8.457 -0.823 -3.405 1.00 0.00 H ATOM 441 HD12 LEU A 31 -8.473 0.802 -2.678 1.00 0.00 H ATOM 442 HD13 LEU A 31 -9.872 0.236 -3.622 1.00 0.00 H ATOM 443 H LEU A 31 -5.586 3.103 -4.797 1.00 0.00 H ATOM 444 N TYR A 32 -3.662 1.035 -3.461 1.00 0.22 N ATOM 445 CA TYR A 32 -2.428 0.373 -3.053 1.00 23.40 C ATOM 446 C TYR A 32 -2.058 0.746 -1.621 1.00 61.30 C ATOM 447 O TYR A 32 -1.867 -0.125 -0.772 1.00 2.21 O ATOM 448 CB TYR A 32 -1.287 0.747 -4.001 1.00 31.20 C ATOM 449 CG TYR A 32 -1.131 -0.202 -5.167 1.00 60.50 C ATOM 450 CD1 TYR A 32 -1.177 -1.578 -4.978 1.00 65.10 C ATOM 451 CD2 TYR A 32 -0.939 0.277 -6.457 1.00 4.32 C ATOM 452 CE1 TYR A 32 -1.035 -2.449 -6.042 1.00 1.11 C ATOM 453 CE2 TYR A 32 -0.796 -0.588 -7.525 1.00 24.40 C ATOM 454 CZ TYR A 32 -0.845 -1.949 -7.313 1.00 32.30 C ATOM 455 OH TYR A 32 -0.704 -2.813 -8.374 1.00 45.40 O ATOM 456 HA TYR A 32 -2.591 -0.704 -3.098 1.00 0.00 H ATOM 457 HB3 TYR A 32 -0.356 0.752 -3.434 1.00 0.00 H ATOM 458 HB2 TYR A 32 -1.478 1.746 -4.393 1.00 0.00 H ATOM 459 HD2 TYR A 32 -0.901 1.353 -6.629 1.00 0.00 H ATOM 460 HE2 TYR A 32 -0.645 -0.196 -8.531 1.00 0.00 H ATOM 461 HE1 TYR A 32 -1.073 -3.526 -5.877 1.00 0.00 H ATOM 462 HD1 TYR A 32 -1.327 -1.977 -3.975 1.00 0.00 H ATOM 463 HH TYR A 32 -0.764 -3.746 -8.048 1.00 0.00 H ATOM 464 H TYR A 32 -3.618 1.807 -4.157 1.00 0.00 H ATOM 465 N GLN A 33 -1.959 2.045 -1.360 1.00 23.00 N ATOM 466 CA GLN A 33 -1.612 2.534 -0.030 1.00 65.00 C ATOM 467 C GLN A 33 -2.633 2.069 1.004 1.00 45.40 C ATOM 468 O GLN A 33 -2.295 1.845 2.167 1.00 13.20 O ATOM 469 CB GLN A 33 -1.528 4.061 -0.030 1.00 31.30 C ATOM 470 CG GLN A 33 -2.852 4.743 -0.334 1.00 14.20 C ATOM 471 CD GLN A 33 -2.858 6.206 0.064 1.00 34.00 C ATOM 472 OE1 GLN A 33 -2.777 6.541 1.246 1.00 45.40 O ATOM 473 NE2 GLN A 33 -2.955 7.088 -0.925 1.00 72.50 N ATOM 474 HA GLN A 33 -0.638 2.124 0.237 1.00 0.00 H ATOM 475 HB2 GLN A 33 -1.189 4.388 0.953 1.00 0.00 H ATOM 476 HB3 GLN A 33 -0.802 4.367 -0.783 1.00 0.00 H ATOM 477 HG2 GLN A 33 -3.045 4.671 -1.404 1.00 0.00 H ATOM 478 HG3 GLN A 33 -3.643 4.229 0.212 1.00 0.00 H ATOM 479 HE22 GLN A 33 -3.021 6.760 -1.910 1.00 0.00 H ATOM 480 HE21 GLN A 33 -2.965 8.106 -0.714 1.00 0.00 H ATOM 481 H GLN A 33 -2.133 2.730 -2.123 1.00 0.00 H ATOM 482 N HIS A 34 -3.882 1.927 0.573 1.00 2.35 N ATOM 483 CA HIS A 34 -4.952 1.489 1.462 1.00 11.50 C ATOM 484 C HIS A 34 -4.832 -0.001 1.764 1.00 42.20 C ATOM 485 O HIS A 34 -5.126 -0.445 2.874 1.00 14.10 O ATOM 486 CB HIS A 34 -6.316 1.787 0.837 1.00 40.10 C ATOM 487 CG HIS A 34 -6.861 3.132 1.203 1.00 15.20 C ATOM 488 ND1 HIS A 34 -6.365 4.311 0.686 1.00 14.10 N ATOM 489 CD2 HIS A 34 -7.866 3.484 2.040 1.00 40.40 C ATOM 490 CE1 HIS A 34 -7.041 5.329 1.190 1.00 45.10 C ATOM 491 NE2 HIS A 34 -7.957 4.854 2.013 1.00 41.20 N ATOM 492 HA HIS A 34 -4.861 2.039 2.399 1.00 0.00 H ATOM 493 HB2 HIS A 34 -6.217 1.738 -0.247 1.00 0.00 H ATOM 494 HB3 HIS A 34 -7.022 1.026 1.170 1.00 0.00 H ATOM 495 HD2 HIS A 34 -8.487 2.806 2.626 1.00 0.00 H ATOM 496 HE1 HIS A 34 -6.871 6.382 0.964 1.00 0.00 H ATOM 497 H HIS A 34 -4.102 2.133 -0.422 1.00 0.00 H ATOM 498 N ALA A 35 -4.398 -0.768 0.769 1.00 75.30 N ATOM 499 CA ALA A 35 -4.240 -2.209 0.929 1.00 75.00 C ATOM 500 C ALA A 35 -3.037 -2.535 1.808 1.00 4.45 C ATOM 501 O ALA A 35 -3.162 -3.237 2.811 1.00 21.30 O ATOM 502 CB ALA A 35 -4.099 -2.877 -0.431 1.00 1.54 C ATOM 503 HA ALA A 35 -5.132 -2.596 1.422 1.00 0.00 H ATOM 504 HB1 ALA A 35 -4.991 -2.679 -1.026 1.00 0.00 H ATOM 505 HB2 ALA A 35 -3.224 -2.476 -0.942 1.00 0.00 H ATOM 506 HB3 ALA A 35 -3.982 -3.952 -0.296 1.00 0.00 H ATOM 507 H ALA A 35 -4.166 -0.330 -0.145 1.00 0.00 H ATOM 508 N VAL A 36 -1.873 -2.020 1.425 1.00 52.30 N ATOM 509 CA VAL A 36 -0.648 -2.257 2.178 1.00 10.20 C ATOM 510 C VAL A 36 -0.774 -1.743 3.608 1.00 14.30 C ATOM 511 O VAL A 36 -0.336 -2.397 4.555 1.00 51.20 O ATOM 512 CB VAL A 36 0.564 -1.582 1.508 1.00 34.20 C ATOM 513 CG1 VAL A 36 1.855 -2.001 2.193 1.00 33.10 C ATOM 514 CG2 VAL A 36 0.606 -1.914 0.024 1.00 25.30 C ATOM 515 HA VAL A 36 -0.491 -3.336 2.194 1.00 0.00 H ATOM 516 HB VAL A 36 0.460 -0.502 1.612 1.00 0.00 H ATOM 517 HG11 VAL A 36 1.821 -1.706 3.242 1.00 0.00 H ATOM 518 HG12 VAL A 36 1.968 -3.083 2.122 1.00 0.00 H ATOM 519 HG13 VAL A 36 2.699 -1.513 1.705 1.00 0.00 H ATOM 520 HG21 VAL A 36 0.686 -2.994 -0.103 1.00 0.00 H ATOM 521 HG22 VAL A 36 -0.307 -1.557 -0.453 1.00 0.00 H ATOM 522 HG23 VAL A 36 1.469 -1.428 -0.431 1.00 0.00 H ATOM 523 H VAL A 36 -1.836 -1.434 0.567 1.00 0.00 H ATOM 524 N GLU A 37 -1.376 -0.568 3.759 1.00 52.10 N ATOM 525 CA GLU A 37 -1.561 0.034 5.074 1.00 74.40 C ATOM 526 C GLU A 37 -2.395 -0.871 5.975 1.00 63.20 C ATOM 527 O GLU A 37 -2.116 -1.007 7.166 1.00 11.30 O ATOM 528 CB GLU A 37 -2.233 1.402 4.943 1.00 31.20 C ATOM 529 CG GLU A 37 -2.426 2.115 6.271 1.00 14.10 C ATOM 530 CD GLU A 37 -3.708 1.708 6.970 1.00 64.30 C ATOM 531 OE1 GLU A 37 -4.788 1.854 6.361 1.00 42.50 O ATOM 532 OE2 GLU A 37 -3.632 1.244 8.127 1.00 22.10 O ATOM 533 HA GLU A 37 -0.578 0.162 5.528 1.00 0.00 H ATOM 534 HB2 GLU A 37 -1.615 2.030 4.301 1.00 0.00 H ATOM 535 HB3 GLU A 37 -3.210 1.263 4.481 1.00 0.00 H ATOM 536 HG2 GLU A 37 -1.583 1.878 6.921 1.00 0.00 H ATOM 537 HG3 GLU A 37 -2.453 3.190 6.090 1.00 0.00 H ATOM 538 H GLU A 37 -1.724 -0.065 2.918 1.00 0.00 H ATOM 539 N TYR A 38 -3.421 -1.489 5.397 1.00 12.40 N ATOM 540 CA TYR A 38 -4.296 -2.381 6.148 1.00 1.11 C ATOM 541 C TYR A 38 -3.599 -3.705 6.443 1.00 74.00 C ATOM 542 O TYR A 38 -3.853 -4.336 7.469 1.00 74.20 O ATOM 543 CB TYR A 38 -5.589 -2.634 5.370 1.00 44.10 C ATOM 544 CG TYR A 38 -6.689 -1.646 5.685 1.00 62.10 C ATOM 545 CD1 TYR A 38 -6.521 -0.289 5.440 1.00 64.10 C ATOM 546 CD2 TYR A 38 -7.896 -2.070 6.228 1.00 32.20 C ATOM 547 CE1 TYR A 38 -7.525 0.617 5.726 1.00 12.40 C ATOM 548 CE2 TYR A 38 -8.904 -1.170 6.516 1.00 22.20 C ATOM 549 CZ TYR A 38 -8.713 0.172 6.264 1.00 43.10 C ATOM 550 OH TYR A 38 -9.715 1.071 6.550 1.00 31.20 O ATOM 551 HA TYR A 38 -4.538 -1.900 7.096 1.00 0.00 H ATOM 552 HB3 TYR A 38 -5.946 -3.635 5.611 1.00 0.00 H ATOM 553 HB2 TYR A 38 -5.367 -2.575 4.304 1.00 0.00 H ATOM 554 HD2 TYR A 38 -8.050 -3.130 6.430 1.00 0.00 H ATOM 555 HE2 TYR A 38 -9.845 -1.519 6.940 1.00 0.00 H ATOM 556 HE1 TYR A 38 -7.378 1.678 5.527 1.00 0.00 H ATOM 557 HD1 TYR A 38 -5.582 0.067 5.015 1.00 0.00 H ATOM 558 HH TYR A 38 -9.416 1.984 6.311 1.00 0.00 H ATOM 559 H TYR A 38 -3.603 -1.332 4.385 1.00 0.00 H ATOM 560 N PHE A 39 -2.720 -4.120 5.537 1.00 3.40 N ATOM 561 CA PHE A 39 -1.986 -5.370 5.700 1.00 62.40 C ATOM 562 C PHE A 39 -1.021 -5.284 6.878 1.00 23.30 C ATOM 563 O PHE A 39 -0.972 -6.180 7.720 1.00 44.20 O ATOM 564 CB PHE A 39 -1.219 -5.706 4.420 1.00 22.10 C ATOM 565 CG PHE A 39 -1.992 -6.574 3.468 1.00 12.00 C ATOM 566 CD1 PHE A 39 -2.562 -7.761 3.899 1.00 13.10 C ATOM 567 CD2 PHE A 39 -2.148 -6.202 2.142 1.00 42.40 C ATOM 568 CE1 PHE A 39 -3.273 -8.561 3.025 1.00 54.10 C ATOM 569 CE2 PHE A 39 -2.859 -6.998 1.264 1.00 44.30 C ATOM 570 CZ PHE A 39 -3.422 -8.179 1.706 1.00 62.00 C ATOM 571 HA PHE A 39 -2.707 -6.162 5.901 1.00 0.00 H ATOM 572 HB2 PHE A 39 -0.969 -4.774 3.913 1.00 0.00 H ATOM 573 HB3 PHE A 39 -0.301 -6.226 4.694 1.00 0.00 H ATOM 574 HD2 PHE A 39 -1.705 -5.271 1.788 1.00 0.00 H ATOM 575 HE2 PHE A 39 -2.975 -6.694 0.224 1.00 0.00 H ATOM 576 HZ PHE A 39 -3.983 -8.809 1.015 1.00 0.00 H ATOM 577 HE1 PHE A 39 -3.716 -9.493 3.376 1.00 0.00 H ATOM 578 HD1 PHE A 39 -2.448 -8.067 4.939 1.00 0.00 H ATOM 579 H PHE A 39 -2.551 -3.539 4.691 1.00 0.00 H ATOM 580 N LEU A 40 -0.254 -4.199 6.930 1.00 45.30 N ATOM 581 CA LEU A 40 0.711 -3.996 8.005 1.00 15.40 C ATOM 582 C LEU A 40 0.016 -3.965 9.362 1.00 75.30 C ATOM 583 O LEU A 40 0.476 -4.585 10.321 1.00 1.43 O ATOM 584 CB LEU A 40 1.484 -2.695 7.785 1.00 0.44 C ATOM 585 CG LEU A 40 2.287 -2.630 6.485 1.00 33.10 C ATOM 586 CD1 LEU A 40 3.066 -1.326 6.402 1.00 53.10 C ATOM 587 CD2 LEU A 40 3.227 -3.822 6.380 1.00 62.30 C ATOM 588 HA LEU A 40 1.410 -4.832 7.995 1.00 0.00 H ATOM 589 HB2 LEU A 40 0.768 -1.873 7.782 1.00 0.00 H ATOM 590 HB3 LEU A 40 2.177 -2.569 8.617 1.00 0.00 H ATOM 591 HG LEU A 40 1.590 -2.666 5.648 1.00 0.00 H ATOM 592 HD21 LEU A 40 3.917 -3.815 7.224 1.00 0.00 H ATOM 593 HD22 LEU A 40 2.646 -4.744 6.392 1.00 0.00 H ATOM 594 HD23 LEU A 40 3.790 -3.758 5.449 1.00 0.00 H ATOM 595 HD11 LEU A 40 2.371 -0.487 6.431 1.00 0.00 H ATOM 596 HD12 LEU A 40 3.753 -1.260 7.246 1.00 0.00 H ATOM 597 HD13 LEU A 40 3.630 -1.300 5.470 1.00 0.00 H ATOM 598 H LEU A 40 -0.344 -3.478 6.186 1.00 0.00 H ATOM 599 N HIS A 41 -1.095 -3.240 9.435 1.00 55.10 N ATOM 600 CA HIS A 41 -1.855 -3.128 10.675 1.00 55.10 C ATOM 601 C HIS A 41 -2.341 -4.496 11.141 1.00 74.30 C ATOM 602 O HIS A 41 -2.471 -4.745 12.340 1.00 64.50 O ATOM 603 CB HIS A 41 -3.046 -2.187 10.485 1.00 13.50 C ATOM 604 CG HIS A 41 -3.320 -1.320 11.674 1.00 13.40 C ATOM 605 ND1 HIS A 41 -3.080 -1.724 12.971 1.00 13.30 N ATOM 606 CD2 HIS A 41 -3.817 -0.063 11.760 1.00 2.25 C ATOM 607 CE1 HIS A 41 -3.418 -0.753 13.802 1.00 51.40 C ATOM 608 NE2 HIS A 41 -3.867 0.265 13.092 1.00 10.10 N ATOM 609 HA HIS A 41 -1.196 -2.718 11.440 1.00 0.00 H ATOM 610 HB2 HIS A 41 -2.844 -1.544 9.628 1.00 0.00 H ATOM 611 HB3 HIS A 41 -3.933 -2.789 10.285 1.00 0.00 H ATOM 612 HD2 HIS A 41 -4.121 0.570 10.927 1.00 0.00 H ATOM 613 HE1 HIS A 41 -3.339 -0.787 14.889 1.00 0.00 H ATOM 614 H HIS A 41 -1.431 -2.740 8.587 1.00 0.00 H ATOM 615 N ALA A 42 -2.609 -5.380 10.185 1.00 53.20 N ATOM 616 CA ALA A 42 -3.081 -6.723 10.498 1.00 33.30 C ATOM 617 C ALA A 42 -1.963 -7.576 11.087 1.00 1.21 C ATOM 618 O ALA A 42 -2.201 -8.422 11.949 1.00 3.13 O ATOM 619 CB ALA A 42 -3.651 -7.385 9.252 1.00 61.10 C ATOM 620 HA ALA A 42 -3.870 -6.639 11.246 1.00 0.00 H ATOM 621 HB1 ALA A 42 -4.485 -6.792 8.876 1.00 0.00 H ATOM 622 HB2 ALA A 42 -2.876 -7.448 8.489 1.00 0.00 H ATOM 623 HB3 ALA A 42 -3.999 -8.387 9.502 1.00 0.00 H ATOM 624 H ALA A 42 -2.479 -5.107 9.190 1.00 0.00 H ATOM 625 N ILE A 43 -0.741 -7.347 10.616 1.00 33.30 N ATOM 626 CA ILE A 43 0.415 -8.095 11.097 1.00 71.50 C ATOM 627 C ILE A 43 0.750 -7.720 12.537 1.00 4.00 C ATOM 628 O ILE A 43 0.930 -8.589 13.390 1.00 64.20 O ATOM 629 CB ILE A 43 1.653 -7.848 10.212 1.00 14.30 C ATOM 630 CG1 ILE A 43 1.308 -8.071 8.738 1.00 65.30 C ATOM 631 CG2 ILE A 43 2.798 -8.757 10.635 1.00 3.40 C ATOM 632 CD1 ILE A 43 2.119 -7.212 7.792 1.00 15.40 C ATOM 633 HA ILE A 43 0.151 -9.151 11.051 1.00 0.00 H ATOM 634 HB ILE A 43 1.969 -6.813 10.340 1.00 0.00 H ATOM 635 HG12 ILE A 43 1.489 -9.118 8.495 1.00 0.00 H ATOM 636 HG13 ILE A 43 0.252 -7.843 8.592 1.00 0.00 H ATOM 637 HD11 ILE A 43 1.940 -6.160 8.014 1.00 0.00 H ATOM 638 HD12 ILE A 43 3.178 -7.436 7.918 1.00 0.00 H ATOM 639 HD13 ILE A 43 1.821 -7.423 6.765 1.00 0.00 H ATOM 640 HG21 ILE A 43 3.057 -8.553 11.674 1.00 0.00 H ATOM 641 HG22 ILE A 43 2.490 -9.798 10.534 1.00 0.00 H ATOM 642 HG23 ILE A 43 3.663 -8.569 10.000 1.00 0.00 H ATOM 643 H ILE A 43 -0.606 -6.617 9.887 1.00 0.00 H ATOM 644 N LYS A 44 0.833 -6.420 12.800 1.00 42.20 N ATOM 645 CA LYS A 44 1.147 -5.929 14.137 1.00 21.10 C ATOM 646 C LYS A 44 0.100 -6.391 15.146 1.00 70.30 C ATOM 647 O LYS A 44 0.411 -6.627 16.314 1.00 41.30 O ATOM 648 CB LYS A 44 1.232 -4.402 14.136 1.00 34.50 C ATOM 649 CG LYS A 44 0.037 -3.726 13.485 1.00 30.30 C ATOM 650 CD LYS A 44 0.028 -2.230 13.754 1.00 11.10 C ATOM 651 CE LYS A 44 -0.257 -1.929 15.216 1.00 1.01 C ATOM 652 NZ LYS A 44 0.993 -1.670 15.984 1.00 61.30 N ATOM 653 HA LYS A 44 2.114 -6.339 14.430 1.00 0.00 H ATOM 654 HB2 LYS A 44 1.301 -4.060 15.169 1.00 0.00 H ATOM 655 HB3 LYS A 44 2.132 -4.107 13.596 1.00 0.00 H ATOM 656 HG2 LYS A 44 0.079 -3.892 12.409 1.00 0.00 H ATOM 657 HG3 LYS A 44 -0.878 -4.163 13.884 1.00 0.00 H ATOM 658 HD2 LYS A 44 1.001 -1.816 13.490 1.00 0.00 H ATOM 659 HD3 LYS A 44 -0.742 -1.764 13.139 1.00 0.00 H ATOM 660 HE2 LYS A 44 -0.772 -2.782 15.658 1.00 0.00 H ATOM 661 HE3 LYS A 44 -0.897 -1.049 15.277 1.00 0.00 H ATOM 662 HZ1 LYS A 44 1.607 -2.508 15.937 1.00 0.00 H ATOM 663 HZ2 LYS A 44 1.488 -0.853 15.573 1.00 0.00 H ATOM 664 HZ3 LYS A 44 0.754 -1.469 16.976 1.00 0.00 H ATOM 665 H LYS A 44 0.670 -5.736 12.034 1.00 0.00 H ATOM 666 N TYR A 45 -1.140 -6.518 14.688 1.00 33.10 N ATOM 667 CA TYR A 45 -2.233 -6.952 15.550 1.00 71.20 C ATOM 668 C TYR A 45 -2.229 -8.469 15.713 1.00 30.50 C ATOM 669 O TYR A 45 -2.218 -8.983 16.831 1.00 40.20 O ATOM 670 CB TYR A 45 -3.576 -6.492 14.978 1.00 52.30 C ATOM 671 CG TYR A 45 -4.051 -5.169 15.537 1.00 43.10 C ATOM 672 CD1 TYR A 45 -3.171 -4.107 15.704 1.00 65.30 C ATOM 673 CD2 TYR A 45 -5.379 -4.983 15.897 1.00 5.31 C ATOM 674 CE1 TYR A 45 -3.601 -2.898 16.214 1.00 63.40 C ATOM 675 CE2 TYR A 45 -5.818 -3.776 16.408 1.00 2.34 C ATOM 676 CZ TYR A 45 -4.925 -2.737 16.565 1.00 34.20 C ATOM 677 OH TYR A 45 -5.357 -1.534 17.073 1.00 73.40 O ATOM 678 HA TYR A 45 -2.090 -6.499 16.531 1.00 0.00 H ATOM 679 HB3 TYR A 45 -4.325 -7.251 15.204 1.00 0.00 H ATOM 680 HB2 TYR A 45 -3.475 -6.393 13.897 1.00 0.00 H ATOM 681 HD2 TYR A 45 -6.087 -5.802 15.775 1.00 0.00 H ATOM 682 HE2 TYR A 45 -6.864 -3.646 16.685 1.00 0.00 H ATOM 683 HE1 TYR A 45 -2.897 -2.075 16.339 1.00 0.00 H ATOM 684 HD1 TYR A 45 -2.124 -4.230 15.428 1.00 0.00 H ATOM 685 HH TYR A 45 -4.595 -0.904 17.119 1.00 0.00 H ATOM 686 H TYR A 45 -1.336 -6.303 13.690 1.00 0.00 H ATOM 687 N GLU A 46 -2.238 -9.180 14.590 1.00 53.40 N ATOM 688 CA GLU A 46 -2.235 -10.630 14.608 1.00 24.50 C ATOM 689 C GLU A 46 -1.289 -11.190 13.549 1.00 32.20 C ATOM 690 O GLU A 46 -1.077 -10.570 12.506 1.00 63.10 O ATOM 691 CB GLU A 46 -3.649 -11.170 14.378 1.00 3.13 C ATOM 692 CG GLU A 46 -4.445 -11.360 15.659 1.00 71.30 C ATOM 693 CD GLU A 46 -5.911 -11.010 15.491 1.00 12.10 C ATOM 694 OE1 GLU A 46 -6.447 -11.210 14.382 1.00 50.40 O ATOM 695 OE2 GLU A 46 -6.522 -10.530 16.468 1.00 43.10 O ATOM 696 HA GLU A 46 -1.885 -10.951 15.589 1.00 0.00 H ATOM 697 HB2 GLU A 46 -4.186 -10.469 13.739 1.00 0.00 H ATOM 698 HB3 GLU A 46 -3.572 -12.133 13.874 1.00 0.00 H ATOM 699 HG2 GLU A 46 -4.368 -12.403 15.967 1.00 0.00 H ATOM 700 HG3 GLU A 46 -4.020 -10.721 16.433 1.00 0.00 H ATOM 701 H GLU A 46 -2.247 -8.684 13.676 1.00 0.00 H ATOM 702 N ALA A 47 -0.723 -12.360 13.825 1.00 31.30 N ATOM 703 CA ALA A 47 0.200 -13.000 12.895 1.00 53.40 C ATOM 704 C ALA A 47 0.336 -14.490 13.194 1.00 74.40 C ATOM 705 O ALA A 47 -0.162 -14.980 14.209 1.00 63.50 O ATOM 706 CB ALA A 47 1.561 -12.320 12.954 1.00 74.50 C ATOM 707 HA ALA A 47 -0.204 -12.895 11.888 1.00 0.00 H ATOM 708 HB1 ALA A 47 1.453 -11.269 12.684 1.00 0.00 H ATOM 709 HB2 ALA A 47 1.961 -12.398 13.965 1.00 0.00 H ATOM 710 HB3 ALA A 47 2.240 -12.808 12.255 1.00 0.00 H ATOM 711 H ALA A 47 -0.944 -12.831 14.726 1.00 0.00 H ATOM 712 N HIS A 48 1.014 -15.210 12.305 1.00 61.20 N ATOM 713 CA HIS A 48 1.216 -16.640 12.473 1.00 60.50 C ATOM 714 C HIS A 48 2.633 -16.940 12.952 1.00 51.30 C ATOM 715 O HIS A 48 2.828 -17.610 13.966 1.00 14.40 O ATOM 716 CB HIS A 48 0.945 -17.370 11.158 1.00 63.40 C ATOM 717 CG HIS A 48 -0.481 -17.290 10.710 1.00 41.40 C ATOM 718 ND1 HIS A 48 -0.881 -17.560 9.417 1.00 25.30 N ATOM 719 CD2 HIS A 48 -1.607 -16.970 11.390 1.00 71.00 C ATOM 720 CE1 HIS A 48 -2.190 -17.400 9.322 1.00 45.30 C ATOM 721 NE2 HIS A 48 -2.654 -17.040 10.505 1.00 21.00 N ATOM 722 HA HIS A 48 0.516 -16.993 13.230 1.00 0.00 H ATOM 723 HB2 HIS A 48 1.575 -16.931 10.384 1.00 0.00 H ATOM 724 HB3 HIS A 48 1.208 -18.420 11.286 1.00 0.00 H ATOM 725 HD2 HIS A 48 -1.671 -16.706 12.446 1.00 0.00 H ATOM 726 HE1 HIS A 48 -2.785 -17.541 8.420 1.00 0.00 H ATOM 727 H HIS A 48 1.410 -14.738 11.467 1.00 0.00 H ATOM 728 N SER A 49 3.618 -16.440 12.216 1.00 31.30 N ATOM 729 CA SER A 49 5.018 -16.650 12.565 1.00 53.40 C ATOM 730 C SER A 49 5.936 -15.840 11.651 1.00 30.30 C ATOM 731 O SER A 49 5.470 -15.080 10.805 1.00 15.20 O ATOM 732 CB SER A 49 5.368 -18.130 12.476 1.00 2.25 C ATOM 733 OG SER A 49 5.185 -18.780 13.725 1.00 34.20 O ATOM 734 HA SER A 49 5.166 -16.310 13.590 1.00 0.00 H ATOM 735 HB2 SER A 49 6.410 -18.231 12.172 1.00 0.00 H ATOM 736 HB3 SER A 49 4.727 -18.603 11.732 1.00 0.00 H ATOM 737 HG SER A 49 4.239 -18.696 14.004 1.00 0.00 H ATOM 738 H SER A 49 3.385 -15.884 11.368 1.00 0.00 H ATOM 739 N ASP A 50 7.241 -16.020 11.828 1.00 25.00 N ATOM 740 CA ASP A 50 8.224 -15.310 11.019 1.00 22.10 C ATOM 741 C ASP A 50 8.071 -15.660 9.543 1.00 12.50 C ATOM 742 O ASP A 50 8.188 -14.790 8.674 1.00 52.30 O ATOM 743 CB ASP A 50 9.641 -15.640 11.490 1.00 14.50 C ATOM 744 CG ASP A 50 10.138 -14.680 12.554 1.00 73.00 C ATOM 745 OD1 ASP A 50 10.434 -13.520 12.211 1.00 1.20 O ATOM 746 OD2 ASP A 50 10.231 -15.090 13.729 1.00 12.40 O ATOM 747 HA ASP A 50 8.050 -14.241 11.140 1.00 0.00 H ATOM 748 HB2 ASP A 50 9.647 -16.650 11.900 1.00 0.00 H ATOM 749 HB3 ASP A 50 10.314 -15.592 10.634 1.00 0.00 H ATOM 750 H ASP A 50 7.568 -16.682 12.560 1.00 0.00 H ATOM 751 N LYS A 51 7.807 -16.930 9.267 1.00 44.10 N ATOM 752 CA LYS A 51 7.637 -17.400 7.895 1.00 42.10 C ATOM 753 C LYS A 51 6.475 -16.680 7.217 1.00 41.20 C ATOM 754 O LYS A 51 6.653 -16.020 6.193 1.00 62.50 O ATOM 755 CB LYS A 51 7.401 -18.910 7.873 1.00 30.50 C ATOM 756 CG LYS A 51 7.710 -19.550 6.532 1.00 65.10 C ATOM 757 CD LYS A 51 9.121 -20.120 6.498 1.00 35.20 C ATOM 758 CE LYS A 51 9.283 -21.140 5.389 1.00 35.10 C ATOM 759 NZ LYS A 51 8.560 -22.410 5.695 1.00 52.10 N ATOM 760 HA LYS A 51 8.551 -17.178 7.345 1.00 0.00 H ATOM 761 HB2 LYS A 51 8.036 -19.370 8.630 1.00 0.00 H ATOM 762 HB3 LYS A 51 6.355 -19.100 8.114 1.00 0.00 H ATOM 763 HG2 LYS A 51 6.998 -20.355 6.351 1.00 0.00 H ATOM 764 HG3 LYS A 51 7.613 -18.798 5.749 1.00 0.00 H ATOM 765 HD2 LYS A 51 9.828 -19.306 6.337 1.00 0.00 H ATOM 766 HD3 LYS A 51 9.333 -20.599 7.454 1.00 0.00 H ATOM 767 HE2 LYS A 51 10.343 -21.359 5.262 1.00 0.00 H ATOM 768 HE3 LYS A 51 8.887 -20.722 4.464 1.00 0.00 H ATOM 769 HZ1 LYS A 51 8.937 -22.819 6.574 1.00 0.00 H ATOM 770 HZ2 LYS A 51 7.546 -22.211 5.811 1.00 0.00 H ATOM 771 HZ3 LYS A 51 8.695 -23.082 4.913 1.00 0.00 H ATOM 772 H LYS A 51 7.719 -17.610 10.049 1.00 0.00 H ATOM 773 N ALA A 52 5.286 -16.810 7.795 1.00 72.40 N ATOM 774 CA ALA A 52 4.094 -16.170 7.246 1.00 54.30 C ATOM 775 C ALA A 52 4.254 -14.660 7.197 1.00 62.10 C ATOM 776 O ALA A 52 3.902 -14.020 6.207 1.00 13.10 O ATOM 777 CB ALA A 52 2.870 -16.550 8.066 1.00 32.30 C ATOM 778 HA ALA A 52 3.958 -16.524 6.224 1.00 0.00 H ATOM 779 HB1 ALA A 52 2.739 -17.632 8.041 1.00 0.00 H ATOM 780 HB2 ALA A 52 3.009 -16.223 9.097 1.00 0.00 H ATOM 781 HB3 ALA A 52 1.988 -16.066 7.646 1.00 0.00 H ATOM 782 H ALA A 52 5.202 -17.382 8.660 1.00 0.00 H ATOM 783 N LYS A 53 4.788 -14.090 8.274 1.00 62.30 N ATOM 784 CA LYS A 53 4.995 -12.650 8.354 1.00 13.40 C ATOM 785 C LYS A 53 5.928 -12.170 7.246 1.00 32.00 C ATOM 786 O LYS A 53 5.806 -11.050 6.761 1.00 13.20 O ATOM 787 CB LYS A 53 5.571 -12.270 9.720 1.00 72.50 C ATOM 788 CG LYS A 53 4.516 -12.120 10.803 1.00 70.30 C ATOM 789 CD LYS A 53 5.063 -11.380 12.012 1.00 53.30 C ATOM 790 CE LYS A 53 5.493 -12.340 13.107 1.00 55.10 C ATOM 791 NZ LYS A 53 6.217 -11.640 14.207 1.00 13.30 N ATOM 792 HA LYS A 53 4.028 -12.163 8.226 1.00 0.00 H ATOM 793 HB2 LYS A 53 6.273 -13.046 10.027 1.00 0.00 H ATOM 794 HB3 LYS A 53 6.100 -11.322 9.620 1.00 0.00 H ATOM 795 HG2 LYS A 53 3.670 -11.564 10.399 1.00 0.00 H ATOM 796 HG3 LYS A 53 4.183 -13.110 11.114 1.00 0.00 H ATOM 797 HD2 LYS A 53 5.923 -10.786 11.704 1.00 0.00 H ATOM 798 HD3 LYS A 53 4.289 -10.720 12.403 1.00 0.00 H ATOM 799 HE2 LYS A 53 6.151 -13.095 12.676 1.00 0.00 H ATOM 800 HE3 LYS A 53 4.608 -12.824 13.519 1.00 0.00 H ATOM 801 HZ1 LYS A 53 7.067 -11.181 13.823 1.00 0.00 H ATOM 802 HZ2 LYS A 53 5.594 -10.922 14.629 1.00 0.00 H ATOM 803 HZ3 LYS A 53 6.493 -12.331 14.934 1.00 0.00 H ATOM 804 H LYS A 53 5.065 -14.687 9.079 1.00 0.00 H ATOM 805 N GLU A 54 6.859 -13.030 6.850 1.00 72.20 N ATOM 806 CA GLU A 54 7.813 -12.700 5.799 1.00 32.30 C ATOM 807 C GLU A 54 7.114 -12.580 4.448 1.00 54.40 C ATOM 808 O GLU A 54 7.339 -11.620 3.705 1.00 11.10 O ATOM 809 CB GLU A 54 8.914 -13.760 5.724 1.00 13.50 C ATOM 810 CG GLU A 54 10.099 -13.470 6.630 1.00 13.30 C ATOM 811 CD GLU A 54 11.146 -14.560 6.588 1.00 72.40 C ATOM 812 OE1 GLU A 54 10.826 -15.710 6.977 1.00 25.20 O ATOM 813 OE2 GLU A 54 12.287 -14.280 6.166 1.00 22.10 O ATOM 814 HA GLU A 54 8.263 -11.738 6.043 1.00 0.00 H ATOM 815 HB2 GLU A 54 8.488 -14.721 6.011 1.00 0.00 H ATOM 816 HB3 GLU A 54 9.271 -13.814 4.696 1.00 0.00 H ATOM 817 HG2 GLU A 54 10.558 -12.533 6.315 1.00 0.00 H ATOM 818 HG3 GLU A 54 9.739 -13.371 7.654 1.00 0.00 H ATOM 819 H GLU A 54 6.909 -13.965 7.302 1.00 0.00 H ATOM 820 N SER A 55 6.266 -13.550 4.138 1.00 53.50 N ATOM 821 CA SER A 55 5.534 -13.560 2.876 1.00 32.30 C ATOM 822 C SER A 55 4.648 -12.320 2.758 1.00 20.30 C ATOM 823 O SER A 55 4.508 -11.750 1.678 1.00 53.40 O ATOM 824 CB SER A 55 4.683 -14.820 2.760 1.00 15.50 C ATOM 825 OG SER A 55 5.454 -15.980 3.017 1.00 65.30 O ATOM 826 HA SER A 55 6.260 -13.551 2.063 1.00 0.00 H ATOM 827 HB2 SER A 55 4.272 -14.881 1.752 1.00 0.00 H ATOM 828 HB3 SER A 55 3.867 -14.767 3.481 1.00 0.00 H ATOM 829 HG SER A 55 5.826 -15.931 3.933 1.00 0.00 H ATOM 830 H SER A 55 6.118 -14.327 4.814 1.00 0.00 H ATOM 831 N ILE A 56 4.053 -11.920 3.875 1.00 23.30 N ATOM 832 CA ILE A 56 3.181 -10.750 3.897 1.00 74.10 C ATOM 833 C ILE A 56 3.991 -9.462 3.823 1.00 53.30 C ATOM 834 O ILE A 56 3.532 -8.460 3.275 1.00 52.20 O ATOM 835 CB ILE A 56 2.308 -10.720 5.166 1.00 1.04 C ATOM 836 CG1 ILE A 56 1.614 -12.070 5.363 1.00 11.00 C ATOM 837 CG2 ILE A 56 1.282 -9.605 5.081 1.00 62.40 C ATOM 838 CD1 ILE A 56 1.115 -12.290 6.774 1.00 72.00 C ATOM 839 HA ILE A 56 2.534 -10.823 3.023 1.00 0.00 H ATOM 840 HB ILE A 56 2.952 -10.529 6.025 1.00 0.00 H ATOM 841 HG12 ILE A 56 0.764 -12.124 4.683 1.00 0.00 H ATOM 842 HG13 ILE A 56 2.323 -12.862 5.120 1.00 0.00 H ATOM 843 HD11 ILE A 56 1.956 -12.250 7.466 1.00 0.00 H ATOM 844 HD12 ILE A 56 0.396 -11.512 7.029 1.00 0.00 H ATOM 845 HD13 ILE A 56 0.635 -13.266 6.840 1.00 0.00 H ATOM 846 HG21 ILE A 56 1.795 -8.648 4.981 1.00 0.00 H ATOM 847 HG22 ILE A 56 0.641 -9.768 4.214 1.00 0.00 H ATOM 848 HG23 ILE A 56 0.676 -9.601 5.987 1.00 0.00 H ATOM 849 H ILE A 56 4.212 -12.452 4.754 1.00 0.00 H ATOM 850 N ARG A 57 5.197 -9.493 4.379 1.00 75.30 N ATOM 851 CA ARG A 57 6.071 -8.326 4.376 1.00 1.50 C ATOM 852 C ARG A 57 6.615 -8.058 2.977 1.00 62.30 C ATOM 853 O ARG A 57 6.569 -6.929 2.488 1.00 3.42 O ATOM 854 CB ARG A 57 7.228 -8.525 5.358 1.00 21.40 C ATOM 855 CG ARG A 57 6.955 -7.961 6.742 1.00 52.20 C ATOM 856 CD ARG A 57 8.088 -8.274 7.705 1.00 11.50 C ATOM 857 NE ARG A 57 7.631 -8.320 9.092 1.00 24.30 N ATOM 858 CZ ARG A 57 8.443 -8.231 10.143 1.00 73.10 C ATOM 859 NH1 ARG A 57 9.751 -8.092 9.970 1.00 61.00 N ATOM 860 NH2 ARG A 57 7.945 -8.281 11.371 1.00 15.00 N ATOM 861 HA ARG A 57 5.484 -7.463 4.689 1.00 0.00 H ATOM 862 HB2 ARG A 57 7.420 -9.594 5.453 1.00 0.00 H ATOM 863 HB3 ARG A 57 8.112 -8.033 4.953 1.00 0.00 H ATOM 864 HG2 ARG A 57 6.841 -6.879 6.668 1.00 0.00 H ATOM 865 HG3 ARG A 57 6.033 -8.396 7.126 1.00 0.00 H ATOM 866 HD2 ARG A 57 8.853 -7.503 7.612 1.00 0.00 H ATOM 867 HD3 ARG A 57 8.516 -9.242 7.443 1.00 0.00 H ATOM 868 HE ARG A 57 6.612 -8.429 9.268 1.00 0.00 H ATOM 869 HH12 ARG A 57 10.380 -8.023 10.795 1.00 0.00 H ATOM 870 HH11 ARG A 57 10.147 -8.052 9.009 1.00 0.00 H ATOM 871 HH22 ARG A 57 8.579 -8.212 12.192 1.00 0.00 H ATOM 872 HH21 ARG A 57 6.920 -8.390 11.513 1.00 0.00 H ATOM 873 H ARG A 57 5.526 -10.372 4.828 1.00 0.00 H ATOM 874 N ALA A 58 7.130 -9.103 2.337 1.00 74.10 N ATOM 875 CA ALA A 58 7.683 -8.980 0.994 1.00 1.43 C ATOM 876 C ALA A 58 6.633 -8.470 0.013 1.00 64.00 C ATOM 877 O ALA A 58 6.928 -7.652 -0.858 1.00 23.10 O ATOM 878 CB ALA A 58 8.238 -10.310 0.528 1.00 55.10 C ATOM 879 HA ALA A 58 8.495 -8.253 1.028 1.00 0.00 H ATOM 880 HB1 ALA A 58 9.026 -10.632 1.209 1.00 0.00 H ATOM 881 HB2 ALA A 58 7.439 -11.052 0.517 1.00 0.00 H ATOM 882 HB3 ALA A 58 8.647 -10.200 -0.476 1.00 0.00 H ATOM 883 H ALA A 58 7.139 -10.031 2.806 1.00 0.00 H ATOM 884 N LYS A 59 5.406 -8.958 0.161 1.00 0.45 N ATOM 885 CA LYS A 59 4.311 -8.551 -0.712 1.00 22.10 C ATOM 886 C LYS A 59 3.926 -7.097 -0.458 1.00 42.00 C ATOM 887 O LYS A 59 3.491 -6.392 -1.369 1.00 31.20 O ATOM 888 CB LYS A 59 3.097 -9.458 -0.499 1.00 51.40 C ATOM 889 CG LYS A 59 3.088 -10.680 -1.397 1.00 42.40 C ATOM 890 CD LYS A 59 2.453 -11.870 -0.704 1.00 63.50 C ATOM 891 CE LYS A 59 1.982 -12.910 -1.707 1.00 64.40 C ATOM 892 NZ LYS A 59 3.122 -13.550 -2.420 1.00 65.20 N ATOM 893 HA LYS A 59 4.648 -8.644 -1.745 1.00 0.00 H ATOM 894 HB2 LYS A 59 3.094 -9.792 0.538 1.00 0.00 H ATOM 895 HB3 LYS A 59 2.195 -8.879 -0.696 1.00 0.00 H ATOM 896 HG2 LYS A 59 2.523 -10.452 -2.301 1.00 0.00 H ATOM 897 HG3 LYS A 59 4.114 -10.931 -1.665 1.00 0.00 H ATOM 898 HD2 LYS A 59 3.186 -12.326 -0.038 1.00 0.00 H ATOM 899 HD3 LYS A 59 1.598 -11.527 -0.121 1.00 0.00 H ATOM 900 HE2 LYS A 59 1.335 -12.427 -2.439 1.00 0.00 H ATOM 901 HE3 LYS A 59 1.419 -13.680 -1.179 1.00 0.00 H ATOM 902 HZ1 LYS A 59 3.661 -12.823 -2.932 1.00 0.00 H ATOM 903 HZ2 LYS A 59 3.741 -14.020 -1.729 1.00 0.00 H ATOM 904 HZ3 LYS A 59 2.757 -14.253 -3.094 1.00 0.00 H ATOM 905 H LYS A 59 5.222 -9.647 0.918 1.00 0.00 H ATOM 906 N CYS A 60 4.089 -6.655 0.785 1.00 34.30 N ATOM 907 CA CYS A 60 3.758 -5.285 1.158 1.00 0.23 C ATOM 908 C CYS A 60 4.853 -4.321 0.714 1.00 55.30 C ATOM 909 O CYS A 60 4.571 -3.253 0.170 1.00 13.10 O ATOM 910 CB CYS A 60 3.554 -5.182 2.671 1.00 3.10 C ATOM 911 SG CYS A 60 2.028 -5.948 3.264 1.00 51.40 S ATOM 912 HA CYS A 60 2.831 -5.011 0.654 1.00 0.00 H ATOM 913 HB2 CYS A 60 3.536 -4.127 2.943 1.00 0.00 H ATOM 914 HB3 CYS A 60 4.396 -5.669 3.164 1.00 0.00 H ATOM 915 HG CYS A 60 2.035 -7.291 2.945 1.00 0.00 H ATOM 916 H CYS A 60 4.462 -7.302 1.509 1.00 0.00 H ATOM 917 N VAL A 61 6.104 -4.705 0.950 1.00 64.40 N ATOM 918 CA VAL A 61 7.242 -3.874 0.574 1.00 0.34 C ATOM 919 C VAL A 61 7.247 -3.595 -0.926 1.00 71.20 C ATOM 920 O VAL A 61 7.579 -2.493 -1.361 1.00 72.00 O ATOM 921 CB VAL A 61 8.576 -4.538 0.965 1.00 23.10 C ATOM 922 CG1 VAL A 61 9.735 -3.577 0.744 1.00 22.40 C ATOM 923 CG2 VAL A 61 8.534 -5.015 2.411 1.00 53.40 C ATOM 924 HA VAL A 61 7.140 -2.934 1.116 1.00 0.00 H ATOM 925 HB VAL A 61 8.729 -5.408 0.326 1.00 0.00 H ATOM 926 HG11 VAL A 61 9.775 -3.294 -0.308 1.00 0.00 H ATOM 927 HG12 VAL A 61 9.589 -2.687 1.356 1.00 0.00 H ATOM 928 HG13 VAL A 61 10.668 -4.064 1.026 1.00 0.00 H ATOM 929 HG21 VAL A 61 8.357 -4.164 3.068 1.00 0.00 H ATOM 930 HG22 VAL A 61 7.729 -5.741 2.530 1.00 0.00 H ATOM 931 HG23 VAL A 61 9.486 -5.481 2.666 1.00 0.00 H ATOM 932 H VAL A 61 6.275 -5.620 1.414 1.00 0.00 H ATOM 933 N GLN A 62 6.876 -4.602 -1.711 1.00 2.41 N ATOM 934 CA GLN A 62 6.837 -4.465 -3.162 1.00 22.20 C ATOM 935 C GLN A 62 5.672 -3.580 -3.593 1.00 55.40 C ATOM 936 O GLN A 62 5.794 -2.786 -4.526 1.00 40.10 O ATOM 937 CB GLN A 62 6.721 -5.840 -3.822 1.00 21.30 C ATOM 938 CG GLN A 62 7.203 -5.865 -5.263 1.00 52.30 C ATOM 939 CD GLN A 62 7.141 -7.251 -5.874 1.00 53.20 C ATOM 940 OE1 GLN A 62 7.687 -8.209 -5.325 1.00 42.40 O ATOM 941 NE2 GLN A 62 6.475 -7.365 -7.017 1.00 4.43 N ATOM 942 HA GLN A 62 7.766 -3.994 -3.483 1.00 0.00 H ATOM 943 HB2 GLN A 62 7.315 -6.550 -3.247 1.00 0.00 H ATOM 944 HB3 GLN A 62 5.675 -6.145 -3.803 1.00 0.00 H ATOM 945 HG2 GLN A 62 6.577 -5.195 -5.852 1.00 0.00 H ATOM 946 HG3 GLN A 62 8.235 -5.516 -5.292 1.00 0.00 H ATOM 947 HE22 GLN A 62 6.029 -6.528 -7.445 1.00 0.00 H ATOM 948 HE21 GLN A 62 6.399 -8.291 -7.484 1.00 0.00 H ATOM 949 H GLN A 62 6.607 -5.509 -1.280 1.00 0.00 H ATOM 950 N TYR A 63 4.542 -3.723 -2.907 1.00 53.20 N ATOM 951 CA TYR A 63 3.355 -2.937 -3.219 1.00 71.30 C ATOM 952 C TYR A 63 3.577 -1.464 -2.893 1.00 1.20 C ATOM 953 O TYR A 63 3.065 -0.581 -3.582 1.00 64.00 O ATOM 954 CB TYR A 63 2.148 -3.467 -2.442 1.00 64.50 C ATOM 955 CG TYR A 63 1.430 -4.602 -3.138 1.00 50.40 C ATOM 956 CD1 TYR A 63 1.135 -4.535 -4.494 1.00 51.30 C ATOM 957 CD2 TYR A 63 1.048 -5.739 -2.438 1.00 42.20 C ATOM 958 CE1 TYR A 63 0.479 -5.570 -5.133 1.00 73.20 C ATOM 959 CE2 TYR A 63 0.392 -6.779 -3.071 1.00 61.20 C ATOM 960 CZ TYR A 63 0.110 -6.689 -4.417 1.00 20.30 C ATOM 961 OH TYR A 63 -0.543 -7.721 -5.050 1.00 33.40 O ATOM 962 HA TYR A 63 3.159 -3.029 -4.287 1.00 0.00 H ATOM 963 HB3 TYR A 63 1.443 -2.648 -2.300 1.00 0.00 H ATOM 964 HB2 TYR A 63 2.492 -3.821 -1.470 1.00 0.00 H ATOM 965 HD2 TYR A 63 1.269 -5.813 -1.373 1.00 0.00 H ATOM 966 HE2 TYR A 63 0.099 -7.665 -2.508 1.00 0.00 H ATOM 967 HE1 TYR A 63 0.254 -5.502 -6.197 1.00 0.00 H ATOM 968 HD1 TYR A 63 1.426 -3.652 -5.063 1.00 0.00 H ATOM 969 HH TYR A 63 -0.665 -7.496 -6.006 1.00 0.00 H ATOM 970 H TYR A 63 4.504 -4.412 -2.129 1.00 0.00 H ATOM 971 N LEU A 64 4.344 -1.205 -1.839 1.00 33.20 N ATOM 972 CA LEU A 64 4.634 0.161 -1.422 1.00 4.45 C ATOM 973 C LEU A 64 5.490 0.876 -2.462 1.00 15.30 C ATOM 974 O LEU A 64 5.261 2.046 -2.771 1.00 15.30 O ATOM 975 CB LEU A 64 5.348 0.163 -0.068 1.00 34.40 C ATOM 976 CG LEU A 64 5.345 1.507 0.663 1.00 23.00 C ATOM 977 CD1 LEU A 64 3.925 2.028 0.815 1.00 73.10 C ATOM 978 CD2 LEU A 64 6.015 1.373 2.022 1.00 54.20 C ATOM 979 HA LEU A 64 3.688 0.694 -1.327 1.00 0.00 H ATOM 980 HB2 LEU A 64 4.860 -0.572 0.573 1.00 0.00 H ATOM 981 HB3 LEU A 64 6.385 -0.131 -0.232 1.00 0.00 H ATOM 982 HG LEU A 64 5.911 2.225 0.070 1.00 0.00 H ATOM 983 HD21 LEU A 64 5.474 0.641 2.622 1.00 0.00 H ATOM 984 HD22 LEU A 64 7.045 1.044 1.887 1.00 0.00 H ATOM 985 HD23 LEU A 64 6.004 2.338 2.528 1.00 0.00 H ATOM 986 HD11 LEU A 64 3.480 2.160 -0.171 1.00 0.00 H ATOM 987 HD12 LEU A 64 3.336 1.312 1.388 1.00 0.00 H ATOM 988 HD13 LEU A 64 3.944 2.985 1.337 1.00 0.00 H ATOM 989 H LEU A 64 4.747 -1.997 -1.298 1.00 0.00 H ATOM 990 N ASP A 65 6.477 0.166 -2.999 1.00 71.50 N ATOM 991 CA ASP A 65 7.367 0.733 -4.005 1.00 23.30 C ATOM 992 C ASP A 65 6.584 1.171 -5.239 1.00 1.05 C ATOM 993 O ASP A 65 6.836 2.238 -5.800 1.00 71.20 O ATOM 994 CB ASP A 65 8.437 -0.286 -4.402 1.00 51.40 C ATOM 995 CG ASP A 65 9.596 -0.317 -3.426 1.00 74.40 C ATOM 996 OD1 ASP A 65 9.343 -0.318 -2.203 1.00 44.40 O ATOM 997 OD2 ASP A 65 10.758 -0.340 -3.885 1.00 42.30 O ATOM 998 HA ASP A 65 7.851 1.609 -3.573 1.00 0.00 H ATOM 999 HB2 ASP A 65 7.982 -1.276 -4.437 1.00 0.00 H ATOM 1000 HB3 ASP A 65 8.818 -0.027 -5.390 1.00 0.00 H ATOM 1001 H ASP A 65 6.618 -0.818 -2.694 1.00 0.00 H ATOM 1002 N ARG A 66 5.633 0.342 -5.655 1.00 51.40 N ATOM 1003 CA ARG A 66 4.812 0.644 -6.822 1.00 43.30 C ATOM 1004 C ARG A 66 3.959 1.885 -6.579 1.00 14.10 C ATOM 1005 O ARG A 66 3.674 2.646 -7.505 1.00 14.10 O ATOM 1006 CB ARG A 66 3.915 -0.547 -7.163 1.00 2.51 C ATOM 1007 CG ARG A 66 4.584 -1.575 -8.060 1.00 45.20 C ATOM 1008 CD ARG A 66 3.714 -2.808 -8.240 1.00 23.30 C ATOM 1009 NE ARG A 66 2.957 -2.768 -9.489 1.00 62.50 N ATOM 1010 CZ ARG A 66 3.502 -2.939 -10.690 1.00 10.30 C ATOM 1011 NH1 ARG A 66 4.805 -3.162 -10.810 1.00 44.00 N ATOM 1012 NH2 ARG A 66 2.742 -2.886 -11.770 1.00 23.20 N ATOM 1013 HA ARG A 66 5.477 0.841 -7.663 1.00 0.00 H ATOM 1014 HB2 ARG A 66 3.624 -1.037 -6.234 1.00 0.00 H ATOM 1015 HB3 ARG A 66 3.025 -0.174 -7.670 1.00 0.00 H ATOM 1016 HG2 ARG A 66 4.769 -1.127 -9.036 1.00 0.00 H ATOM 1017 HG3 ARG A 66 5.532 -1.873 -7.612 1.00 0.00 H ATOM 1018 HD2 ARG A 66 3.014 -2.870 -7.406 1.00 0.00 H ATOM 1019 HD3 ARG A 66 4.352 -3.692 -8.243 1.00 0.00 H ATOM 1020 HE ARG A 66 1.933 -2.596 -9.436 1.00 0.00 H ATOM 1021 HH12 ARG A 66 5.225 -3.295 -11.752 1.00 0.00 H ATOM 1022 HH11 ARG A 66 5.406 -3.204 -9.962 1.00 0.00 H ATOM 1023 HH22 ARG A 66 3.165 -3.019 -12.711 1.00 0.00 H ATOM 1024 HH21 ARG A 66 1.721 -2.711 -11.679 1.00 0.00 H ATOM 1025 H ARG A 66 5.470 -0.544 -5.136 1.00 0.00 H ATOM 1026 N ALA A 67 3.554 2.084 -5.329 1.00 61.20 N ATOM 1027 CA ALA A 67 2.734 3.232 -4.965 1.00 53.50 C ATOM 1028 C ALA A 67 3.474 4.540 -5.223 1.00 1.14 C ATOM 1029 O ALA A 67 2.980 5.415 -5.934 1.00 23.40 O ATOM 1030 CB ALA A 67 2.315 3.140 -3.505 1.00 42.40 C ATOM 1031 HA ALA A 67 1.841 3.221 -5.590 1.00 0.00 H ATOM 1032 HB1 ALA A 67 1.739 2.227 -3.350 1.00 0.00 H ATOM 1033 HB2 ALA A 67 3.203 3.122 -2.874 1.00 0.00 H ATOM 1034 HB3 ALA A 67 1.703 4.005 -3.249 1.00 0.00 H ATOM 1035 H ALA A 67 3.829 1.403 -4.592 1.00 0.00 H ATOM 1036 N GLU A 68 4.663 4.666 -4.641 1.00 30.20 N ATOM 1037 CA GLU A 68 5.473 5.868 -4.809 1.00 51.40 C ATOM 1038 C GLU A 68 5.763 6.129 -6.284 1.00 55.00 C ATOM 1039 O GLU A 68 5.914 7.276 -6.703 1.00 61.00 O ATOM 1040 CB GLU A 68 6.786 5.735 -4.035 1.00 3.21 C ATOM 1041 CG GLU A 68 7.529 4.439 -4.315 1.00 3.31 C ATOM 1042 CD GLU A 68 8.924 4.427 -3.721 1.00 3.01 C ATOM 1043 OE1 GLU A 68 9.632 5.449 -3.847 1.00 13.30 O ATOM 1044 OE2 GLU A 68 9.309 3.396 -3.130 1.00 1.21 O ATOM 1045 HA GLU A 68 4.909 6.713 -4.414 1.00 0.00 H ATOM 1046 HB2 GLU A 68 7.433 6.569 -4.307 1.00 0.00 H ATOM 1047 HB3 GLU A 68 6.564 5.782 -2.969 1.00 0.00 H ATOM 1048 HG2 GLU A 68 6.961 3.612 -3.890 1.00 0.00 H ATOM 1049 HG3 GLU A 68 7.608 4.307 -5.394 1.00 0.00 H ATOM 1050 H GLU A 68 5.024 3.889 -4.052 1.00 0.00 H ATOM 1051 N LYS A 69 5.838 5.057 -7.066 1.00 51.20 N ATOM 1052 CA LYS A 69 6.109 5.171 -8.494 1.00 33.00 C ATOM 1053 C LYS A 69 4.904 5.744 -9.233 1.00 13.40 C ATOM 1054 O LYS A 69 5.052 6.422 -10.250 1.00 63.20 O ATOM 1055 CB LYS A 69 6.476 3.804 -9.076 1.00 24.40 C ATOM 1056 CG LYS A 69 7.214 3.886 -10.400 1.00 14.10 C ATOM 1057 CD LYS A 69 6.881 2.704 -11.290 1.00 52.10 C ATOM 1058 CE LYS A 69 7.718 2.714 -12.560 1.00 2.34 C ATOM 1059 NZ LYS A 69 9.037 2.051 -12.360 1.00 62.20 N ATOM 1060 HA LYS A 69 6.950 5.852 -8.625 1.00 0.00 H ATOM 1061 HB2 LYS A 69 7.110 3.283 -8.359 1.00 0.00 H ATOM 1062 HB3 LYS A 69 5.558 3.236 -9.227 1.00 0.00 H ATOM 1063 HG2 LYS A 69 6.929 4.806 -10.910 1.00 0.00 H ATOM 1064 HG3 LYS A 69 8.287 3.896 -10.209 1.00 0.00 H ATOM 1065 HD2 LYS A 69 7.076 1.782 -10.743 1.00 0.00 H ATOM 1066 HD3 LYS A 69 5.826 2.749 -11.560 1.00 0.00 H ATOM 1067 HE2 LYS A 69 7.885 3.747 -12.864 1.00 0.00 H ATOM 1068 HE3 LYS A 69 7.174 2.189 -13.345 1.00 0.00 H ATOM 1069 HZ1 LYS A 69 9.566 2.551 -11.617 1.00 0.00 H ATOM 1070 HZ2 LYS A 69 8.887 1.062 -12.075 1.00 0.00 H ATOM 1071 HZ3 LYS A 69 9.576 2.079 -13.249 1.00 0.00 H ATOM 1072 H LYS A 69 5.700 4.114 -6.649 1.00 0.00 H ATOM 1073 N LEU A 70 3.711 5.469 -8.715 1.00 65.10 N ATOM 1074 CA LEU A 70 2.481 5.958 -9.326 1.00 5.50 C ATOM 1075 C LEU A 70 2.257 7.430 -8.995 1.00 51.30 C ATOM 1076 O LEU A 70 2.015 8.246 -9.884 1.00 21.20 O ATOM 1077 CB LEU A 70 1.286 5.129 -8.850 1.00 41.10 C ATOM 1078 CG LEU A 70 1.364 3.636 -9.174 1.00 21.20 C ATOM 1079 CD1 LEU A 70 0.685 2.818 -8.086 1.00 24.00 C ATOM 1080 CD2 LEU A 70 0.733 3.352 -10.520 1.00 45.30 C ATOM 1081 HA LEU A 70 2.577 5.858 -10.407 1.00 0.00 H ATOM 1082 HB2 LEU A 70 1.209 5.237 -7.768 1.00 0.00 H ATOM 1083 HB3 LEU A 70 0.388 5.530 -9.319 1.00 0.00 H ATOM 1084 HG LEU A 70 2.414 3.348 -9.217 1.00 0.00 H ATOM 1085 HD21 LEU A 70 -0.313 3.657 -10.501 1.00 0.00 H ATOM 1086 HD22 LEU A 70 1.261 3.911 -11.293 1.00 0.00 H ATOM 1087 HD23 LEU A 70 0.798 2.285 -10.733 1.00 0.00 H ATOM 1088 HD11 LEU A 70 1.181 3.000 -7.133 1.00 0.00 H ATOM 1089 HD12 LEU A 70 -0.362 3.111 -8.013 1.00 0.00 H ATOM 1090 HD13 LEU A 70 0.751 1.759 -8.335 1.00 0.00 H ATOM 1091 H LEU A 70 3.654 4.891 -7.853 1.00 0.00 H ATOM 1092 N LYS A 71 2.341 7.762 -7.711 1.00 4.22 N ATOM 1093 CA LYS A 71 2.148 9.136 -7.263 1.00 65.00 C ATOM 1094 C LYS A 71 3.180 10.064 -7.896 1.00 31.10 C ATOM 1095 O LYS A 71 2.902 11.236 -8.151 1.00 14.10 O ATOM 1096 CB LYS A 71 2.240 9.215 -5.738 1.00 14.40 C ATOM 1097 CG LYS A 71 1.284 10.223 -5.123 1.00 11.40 C ATOM 1098 CD LYS A 71 1.735 10.643 -3.733 1.00 23.40 C ATOM 1099 CE LYS A 71 0.565 11.118 -2.887 1.00 54.20 C ATOM 1100 NZ LYS A 71 1.002 12.035 -1.798 1.00 1.33 N ATOM 1101 HA LYS A 71 1.155 9.459 -7.577 1.00 0.00 H ATOM 1102 HB2 LYS A 71 2.015 8.231 -5.327 1.00 0.00 H ATOM 1103 HB3 LYS A 71 3.258 9.496 -5.468 1.00 0.00 H ATOM 1104 HG2 LYS A 71 1.239 11.105 -5.762 1.00 0.00 H ATOM 1105 HG3 LYS A 71 0.293 9.775 -5.054 1.00 0.00 H ATOM 1106 HD2 LYS A 71 2.206 9.792 -3.241 1.00 0.00 H ATOM 1107 HD3 LYS A 71 2.458 11.453 -3.825 1.00 0.00 H ATOM 1108 HE2 LYS A 71 0.076 10.251 -2.443 1.00 0.00 H ATOM 1109 HE3 LYS A 71 -0.143 11.644 -3.528 1.00 0.00 H ATOM 1110 HZ1 LYS A 71 1.673 11.539 -1.177 1.00 0.00 H ATOM 1111 HZ2 LYS A 71 1.464 12.869 -2.213 1.00 0.00 H ATOM 1112 HZ3 LYS A 71 0.173 12.335 -1.246 1.00 0.00 H ATOM 1113 H LYS A 71 2.549 7.024 -7.009 1.00 0.00 H ATOM 1114 N ASP A 72 4.372 9.533 -8.146 1.00 13.10 N ATOM 1115 CA ASP A 72 5.446 10.313 -8.749 1.00 2.31 C ATOM 1116 C ASP A 72 5.231 10.465 -10.250 1.00 24.30 C ATOM 1117 O ASP A 72 5.613 11.474 -10.840 1.00 35.20 O ATOM 1118 CB ASP A 72 6.799 9.652 -8.480 1.00 43.10 C ATOM 1119 CG ASP A 72 7.961 10.599 -8.707 1.00 42.10 C ATOM 1120 OD1 ASP A 72 7.893 11.748 -8.223 1.00 52.10 O ATOM 1121 OD2 ASP A 72 8.939 10.191 -9.368 1.00 63.50 O ATOM 1122 HA ASP A 72 5.438 11.305 -8.297 1.00 0.00 H ATOM 1123 HB2 ASP A 72 6.822 9.311 -7.445 1.00 0.00 H ATOM 1124 HB3 ASP A 72 6.909 8.796 -9.146 1.00 0.00 H ATOM 1125 H ASP A 72 4.543 8.536 -7.905 1.00 0.00 H ATOM 1126 N TYR A 73 4.616 9.457 -10.860 1.00 52.50 N ATOM 1127 CA TYR A 73 4.350 9.478 -12.290 1.00 13.20 C ATOM 1128 C TYR A 73 3.460 10.661 -12.660 1.00 64.20 C ATOM 1129 O TYR A 73 3.707 11.351 -13.650 1.00 1.23 O ATOM 1130 CB TYR A 73 3.688 8.170 -12.730 1.00 41.20 C ATOM 1131 CG TYR A 73 3.409 8.097 -14.210 1.00 70.30 C ATOM 1132 CD1 TYR A 73 4.441 7.920 -15.120 1.00 15.20 C ATOM 1133 CD2 TYR A 73 2.113 8.205 -14.700 1.00 64.50 C ATOM 1134 CE1 TYR A 73 4.191 7.853 -16.480 1.00 4.10 C ATOM 1135 CE2 TYR A 73 1.854 8.139 -16.060 1.00 63.10 C ATOM 1136 CZ TYR A 73 2.896 7.963 -16.940 1.00 55.10 C ATOM 1137 OH TYR A 73 2.642 7.896 -18.290 1.00 21.40 O ATOM 1138 HA TYR A 73 5.303 9.585 -12.808 1.00 0.00 H ATOM 1139 HB3 TYR A 73 2.743 8.066 -12.196 1.00 0.00 H ATOM 1140 HB2 TYR A 73 4.347 7.344 -12.463 1.00 0.00 H ATOM 1141 HD2 TYR A 73 1.286 8.344 -14.003 1.00 0.00 H ATOM 1142 HE2 TYR A 73 0.832 8.226 -16.429 1.00 0.00 H ATOM 1143 HE1 TYR A 73 5.013 7.714 -17.183 1.00 0.00 H ATOM 1144 HD1 TYR A 73 5.465 7.832 -14.758 1.00 0.00 H ATOM 1145 HH TYR A 73 3.493 7.768 -18.779 1.00 0.00 H ATOM 1146 H TYR A 73 4.317 8.632 -10.301 1.00 0.00 H ATOM 1147 N LEU A 74 2.424 10.888 -11.860 1.00 54.00 N ATOM 1148 CA LEU A 74 1.497 11.987 -12.100 1.00 51.00 C ATOM 1149 C LEU A 74 2.020 13.285 -11.500 1.00 11.50 C ATOM 1150 O LEU A 74 1.910 14.352 -12.100 1.00 72.00 O ATOM 1151 CB LEU A 74 0.120 11.658 -11.520 1.00 25.50 C ATOM 1152 CG LEU A 74 -0.410 10.264 -11.860 1.00 54.30 C ATOM 1153 CD1 LEU A 74 -1.221 9.703 -10.710 1.00 44.00 C ATOM 1154 CD2 LEU A 74 -1.248 10.310 -13.130 1.00 4.22 C ATOM 1155 HA LEU A 74 1.406 12.121 -13.178 1.00 0.00 H ATOM 1156 HB2 LEU A 74 0.182 11.741 -10.435 1.00 0.00 H ATOM 1157 HB3 LEU A 74 -0.591 12.392 -11.900 1.00 0.00 H ATOM 1158 HG LEU A 74 0.442 9.606 -12.030 1.00 0.00 H ATOM 1159 HD21 LEU A 74 -2.091 10.985 -12.983 1.00 0.00 H ATOM 1160 HD22 LEU A 74 -0.634 10.668 -13.956 1.00 0.00 H ATOM 1161 HD23 LEU A 74 -1.617 9.310 -13.357 1.00 0.00 H ATOM 1162 HD11 LEU A 74 -0.592 9.634 -9.823 1.00 0.00 H ATOM 1163 HD12 LEU A 74 -2.066 10.362 -10.507 1.00 0.00 H ATOM 1164 HD13 LEU A 74 -1.587 8.711 -10.975 1.00 0.00 H ATOM 1165 H LEU A 74 2.270 10.265 -11.041 1.00 0.00 H ATOM 1166 N ARG A 75 2.590 13.185 -10.300 1.00 65.10 N ATOM 1167 CA ARG A 75 3.131 14.351 -9.616 1.00 14.40 C ATOM 1168 C ARG A 75 4.237 15.004 -10.430 1.00 44.10 C ATOM 1169 O ARG A 75 4.425 16.220 -10.390 1.00 32.30 O ATOM 1170 CB ARG A 75 3.669 13.953 -8.240 1.00 23.20 C ATOM 1171 CG ARG A 75 4.129 15.135 -7.402 1.00 21.00 C ATOM 1172 CD ARG A 75 3.048 15.582 -6.430 1.00 24.10 C ATOM 1173 NE ARG A 75 3.067 17.028 -6.219 1.00 62.10 N ATOM 1174 CZ ARG A 75 2.472 17.635 -5.195 1.00 11.10 C ATOM 1175 NH1 ARG A 75 1.812 16.927 -4.287 1.00 13.50 N ATOM 1176 NH2 ARG A 75 2.537 18.955 -5.078 1.00 71.30 N ATOM 1177 HA ARG A 75 2.323 15.072 -9.495 1.00 0.00 H ATOM 1178 HB2 ARG A 75 2.879 13.432 -7.698 1.00 0.00 H ATOM 1179 HB3 ARG A 75 4.515 13.280 -8.382 1.00 0.00 H ATOM 1180 HG2 ARG A 75 5.016 14.846 -6.838 1.00 0.00 H ATOM 1181 HG3 ARG A 75 4.376 15.965 -8.064 1.00 0.00 H ATOM 1182 HD2 ARG A 75 3.206 15.084 -5.473 1.00 0.00 H ATOM 1183 HD3 ARG A 75 2.075 15.297 -6.830 1.00 0.00 H ATOM 1184 HE ARG A 75 3.575 17.617 -6.909 1.00 0.00 H ATOM 1185 HH12 ARG A 75 1.349 17.407 -3.489 1.00 0.00 H ATOM 1186 HH11 ARG A 75 1.758 15.892 -4.373 1.00 0.00 H ATOM 1187 HH22 ARG A 75 2.072 19.430 -4.278 1.00 0.00 H ATOM 1188 HH21 ARG A 75 3.053 19.515 -5.786 1.00 0.00 H ATOM 1189 H ARG A 75 2.650 12.253 -9.842 1.00 0.00 H TER 1190 ARG A 75 HETATM 1191 N GLU A 1 9.858 -4.244 8.526 1.00 0.24 N HETATM 1192 CA GLU A 1 8.458 -3.835 8.505 1.00 0.07 C HETATM 1193 C GLU A 1 8.324 -2.341 8.779 1.00 0.23 C HETATM 1194 O GLU A 1 7.410 -1.686 8.277 1.00 -0.39 O HETATM 1195 N GLU A 1 9.240 -1.807 9.580 1.00 -0.26 N HETATM 1196 CA GLU A 1 9.224 -0.389 9.922 1.00 0.14 C HETATM 1197 C GLU A 1 9.602 0.467 8.717 1.00 0.21 C HETATM 1198 O GLU A 1 9.147 1.603 8.583 1.00 -0.39 O HETATM 1199 N GLU A 1 10.437 -0.086 7.843 1.00 -0.26 N HETATM 1200 CA GLU A 1 10.876 0.628 6.649 1.00 0.13 C HETATM 1201 C GLU A 1 9.686 1.015 5.776 1.00 0.20 C HETATM 1202 O GLU A 1 9.448 2.196 5.523 1.00 -0.39 O HETATM 1203 N GLU A 1 8.943 0.013 5.319 1.00 -0.26 N HETATM 1204 CA GLU A 1 7.778 0.249 4.474 1.00 0.13 C HETATM 1205 C GLU A 1 6.629 0.844 5.283 1.00 0.20 C HETATM 1206 O GLU A 1 5.807 1.592 4.753 1.00 -0.39 O HETATM 1207 N GLU A 1 6.578 0.508 6.568 1.00 -0.26 N HETATM 1208 CA GLU A 1 5.530 1.010 7.448 1.00 0.15 C HETATM 1209 C GLU A 1 5.633 2.523 7.610 1.00 0.21 C HETATM 1210 O GLU A 1 4.622 3.216 7.722 1.00 -0.39 O HETATM 1211 N GLU A 1 6.862 3.029 7.621 1.00 -0.26 N HETATM 1212 CA GLU A 1 7.097 4.461 7.769 1.00 0.13 C HETATM 1213 C GLU A 1 6.810 5.197 6.464 1.00 0.20 C HETATM 1214 O GLU A 1 6.082 6.190 6.448 1.00 -0.39 O HETATM 1215 N GLU A 1 7.387 4.705 5.373 1.00 -0.26 N HETATM 1216 CA GLU A 1 7.192 5.316 4.064 1.00 0.13 C HETATM 1217 C GLU A 1 5.719 5.298 3.668 1.00 0.20 C HETATM 1218 O GLU A 1 5.242 6.196 2.974 1.00 -0.39 O HETATM 1219 N GLU A 1 5.004 4.271 4.114 1.00 -0.26 N HETATM 1220 CA GLU A 1 3.585 4.136 3.806 1.00 0.13 C HETATM 1221 C GLU A 1 2.770 5.208 4.522 1.00 0.20 C HETATM 1222 O GLU A 1 1.892 5.834 3.927 1.00 -0.39 O HETATM 1223 N GLU A 1 3.065 5.415 5.801 1.00 -0.26 N HETATM 1224 CA GLU A 1 2.360 6.411 6.597 1.00 0.13 C HETATM 1225 C GLU A 1 2.523 7.806 6.001 1.00 0.20 C HETATM 1226 O GLU A 1 1.634 8.649 6.118 1.00 -0.39 O HETATM 1227 N GLU A 1 3.664 8.041 5.362 1.00 -0.26 N HETATM 1228 CA GLU A 1 3.944 9.333 4.748 1.00 0.13 C HETATM 1229 C GLU A 1 3.142 9.516 3.465 1.00 0.20 C HETATM 1230 O GLU A 1 2.734 10.627 3.129 1.00 -0.39 O HETATM 1231 N GLU A 1 2.920 8.417 2.750 1.00 -0.26 N HETATM 1232 CA GLU A 1 2.166 8.456 1.503 1.00 0.13 C HETATM 1233 C GLU A 1 0.745 8.958 1.740 1.00 0.20 C HETATM 1234 O GLU A 1 0.301 9.917 1.109 1.00 -0.39 O HETATM 1235 N GLU A 1 0.037 8.304 2.655 1.00 -0.26 N HETATM 1236 CA GLU A 1 -1.333 8.684 2.977 1.00 0.13 C HETATM 1237 C GLU A 1 -1.392 10.112 3.508 1.00 0.20 C HETATM 1238 O GLU A 1 -2.230 10.908 3.085 1.00 -0.39 O HETATM 1239 N GLU A 1 -0.496 10.430 4.436 1.00 -0.27 N HETATM 1240 CA GLU A 1 -0.445 11.764 5.025 1.00 0.11 C HETATM 1241 C GLU A 1 0.378 12.711 4.158 1.00 0.06 C HETATM 1242 O GLU A 1 1.618 12.719 4.305 1.00 -0.57 O HETATM 1243 OXT GLU A 1 -0.225 13.435 3.338 1.00 -0.57 O HETATM 1244 CB GLU A 1 0.147 11.700 6.434 1.00 0.07 C HETATM 1245 CG GLU A 1 -0.472 12.721 7.368 1.00 0.18 C HETATM 1246 OD1 GLU A 1 -0.387 13.927 7.132 1.00 -0.40 O HETATM 1247 ND2 GLU A 1 -1.098 12.243 8.437 1.00 -0.30 N HETATM 1248 H112 GLU A 1 -1.525 12.870 9.088 1.00 0.18 H HETATM 1249 H113 GLU A 1 -1.142 11.256 8.591 1.00 0.18 H HETATM 1250 H110 GLU A 1 1.229 11.889 6.372 1.00 0.05 H HETATM 1251 H111 GLU A 1 -0.027 10.694 6.845 1.00 0.05 H HETATM 1252 H109 GLU A 1 -1.471 12.154 5.092 1.00 0.08 H HETATM 1253 H108 GLU A 1 0.160 9.738 4.738 1.00 0.19 H HETATM 1254 CB GLU A 1 -1.923 7.720 4.008 1.00 -0.01 C HETATM 1255 CG GLU A 1 -1.188 7.727 5.338 1.00 -0.02 C HETATM 1256 CD GLU A 1 -1.693 6.628 6.259 1.00 0.06 C HETATM 1257 NE GLU A 1 -1.655 7.031 7.663 1.00 -0.27 N HETATM 1258 CZ GLU A 1 -1.858 6.195 8.679 1.00 0.29 C HETATM 1259 NH1 GLU A 1 -2.114 4.913 8.453 1.00 -0.28 N HETATM 1260 H104 GLU A 1 -2.270 4.272 9.244 1.00 0.26 H HETATM 1261 H105 GLU A 1 -2.157 4.559 7.487 1.00 0.26 H HETATM 1262 NH2 GLU A 1 -1.805 6.644 9.926 1.00 -0.28 N HETATM 1263 H106 GLU A 1 -1.607 7.638 10.107 1.00 0.26 H HETATM 1264 H107 GLU A 1 -1.962 5.998 10.713 1.00 0.26 H HETATM 1265 H103 GLU A 1 -1.460 8.019 7.879 1.00 0.26 H HETATM 1266 H101 GLU A 1 -1.062 5.737 6.128 1.00 0.07 H HETATM 1267 H102 GLU A 1 -2.731 6.386 5.987 1.00 0.07 H HETATM 1268 H99 GLU A 1 -1.341 8.701 5.826 1.00 0.03 H HETATM 1269 H100 GLU A 1 -0.114 7.574 5.154 1.00 0.03 H HETATM 1270 H97 GLU A 1 -1.883 6.702 3.594 1.00 0.03 H HETATM 1271 H98 GLU A 1 -2.971 8.002 4.188 1.00 0.03 H HETATM 1272 H96 GLU A 1 -1.935 8.628 2.058 1.00 0.08 H HETATM 1273 H95 GLU A 1 0.454 7.532 3.135 1.00 0.19 H HETATM 1274 CB GLU A 1 2.128 7.068 0.861 1.00 -0.01 C HETATM 1275 CG GLU A 1 2.172 7.059 -0.668 1.00 -0.04 C HETATM 1276 CD1 GLU A 1 3.610 7.027 -1.161 1.00 -0.06 C HETATM 1277 H89 GLU A 1 3.620 7.021 -2.261 1.00 0.02 H HETATM 1278 H90 GLU A 1 4.107 6.120 -0.785 1.00 0.02 H HETATM 1279 H91 GLU A 1 4.143 7.916 -0.794 1.00 0.02 H HETATM 1280 CD2 GLU A 1 1.392 5.873 -1.215 1.00 -0.06 C HETATM 1281 H92 GLU A 1 0.356 5.915 -0.847 1.00 0.02 H HETATM 1282 H93 GLU A 1 1.863 4.938 -0.879 1.00 0.02 H HETATM 1283 H94 GLU A 1 1.393 5.909 -2.314 1.00 0.02 H HETATM 1284 H88 GLU A 1 1.701 7.983 -1.034 1.00 0.03 H HETATM 1285 H86 GLU A 1 1.199 6.571 1.178 1.00 0.03 H HETATM 1286 H87 GLU A 1 2.993 6.498 1.230 1.00 0.03 H HETATM 1287 H85 GLU A 1 2.671 9.149 0.813 1.00 0.08 H HETATM 1288 H84 GLU A 1 3.279 7.542 3.076 1.00 0.19 H HETATM 1289 CB GLU A 1 5.432 9.472 4.467 1.00 -0.02 C HETATM 1290 H81 GLU A 1 5.628 10.451 4.004 1.00 0.03 H HETATM 1291 H82 GLU A 1 5.752 8.672 3.783 1.00 0.03 H HETATM 1292 H83 GLU A 1 5.992 9.394 5.410 1.00 0.03 H HETATM 1293 H80 GLU A 1 3.648 10.122 5.455 1.00 0.08 H HETATM 1294 H79 GLU A 1 4.348 7.314 5.301 1.00 0.19 H HETATM 1295 CB GLU A 1 2.858 6.388 8.034 1.00 -0.02 C HETATM 1296 H76 GLU A 1 2.317 7.144 8.622 1.00 0.03 H HETATM 1297 H77 GLU A 1 3.935 6.611 8.052 1.00 0.03 H HETATM 1298 H78 GLU A 1 2.682 5.392 8.467 1.00 0.03 H HETATM 1299 H75 GLU A 1 1.289 6.159 6.596 1.00 0.08 H HETATM 1300 H74 GLU A 1 3.789 4.873 6.228 1.00 0.19 H HETATM 1301 CB GLU A 1 3.085 2.747 4.206 1.00 -0.01 C HETATM 1302 CG GLU A 1 1.600 2.492 3.940 1.00 -0.04 C HETATM 1303 CD1 GLU A 1 1.365 1.035 3.575 1.00 -0.06 C HETATM 1304 H68 GLU A 1 0.293 0.872 3.388 1.00 0.02 H HETATM 1305 H69 GLU A 1 1.694 0.392 4.404 1.00 0.02 H HETATM 1306 H70 GLU A 1 1.937 0.787 2.669 1.00 0.02 H HETATM 1307 CD2 GLU A 1 0.768 2.880 5.154 1.00 -0.06 C HETATM 1308 H71 GLU A 1 0.952 3.936 5.402 1.00 0.02 H HETATM 1309 H72 GLU A 1 1.050 2.248 6.009 1.00 0.02 H HETATM 1310 H73 GLU A 1 -0.299 2.736 4.928 1.00 0.02 H HETATM 1311 H67 GLU A 1 1.287 3.117 3.091 1.00 0.03 H HETATM 1312 H65 GLU A 1 3.266 2.616 5.283 1.00 0.03 H HETATM 1313 H66 GLU A 1 3.665 2.001 3.644 1.00 0.03 H HETATM 1314 H64 GLU A 1 3.450 4.260 2.721 1.00 0.08 H HETATM 1315 H63 GLU A 1 5.450 3.573 4.675 1.00 0.19 H HETATM 1316 CB GLU A 1 8.025 4.586 3.008 1.00 -0.01 C HETATM 1317 CG GLU A 1 9.509 4.535 3.332 1.00 -0.02 C HETATM 1318 CD GLU A 1 10.156 3.274 2.782 1.00 0.06 C HETATM 1319 NE GLU A 1 10.686 3.474 1.435 1.00 -0.27 N HETATM 1320 CZ GLU A 1 11.419 2.572 0.786 1.00 0.29 C HETATM 1321 NH1 GLU A 1 11.711 1.409 1.355 1.00 -0.28 N HETATM 1322 H59 GLU A 1 12.279 0.715 0.847 1.00 0.26 H HETATM 1323 H60 GLU A 1 11.370 1.200 2.304 1.00 0.26 H HETATM 1324 NH2 GLU A 1 11.861 2.834 -0.437 1.00 -0.28 N HETATM 1325 H61 GLU A 1 11.637 3.735 -0.883 1.00 0.26 H HETATM 1326 H62 GLU A 1 12.428 2.136 -0.940 1.00 0.26 H HETATM 1327 H58 GLU A 1 10.480 4.365 0.960 1.00 0.26 H HETATM 1328 H56 GLU A 1 9.403 2.473 2.752 1.00 0.07 H HETATM 1329 H57 GLU A 1 10.980 2.978 3.448 1.00 0.07 H HETATM 1330 H54 GLU A 1 9.637 4.555 4.424 1.00 0.03 H HETATM 1331 H55 GLU A 1 10.002 5.412 2.888 1.00 0.03 H HETATM 1332 H52 GLU A 1 7.897 5.103 2.046 1.00 0.03 H HETATM 1333 H53 GLU A 1 7.652 3.555 2.923 1.00 0.03 H HETATM 1334 H51 GLU A 1 7.527 6.362 4.115 1.00 0.08 H HETATM 1335 H50 GLU A 1 7.969 3.896 5.452 1.00 0.19 H HETATM 1336 CB GLU A 1 8.540 4.719 8.207 1.00 -0.01 C HETATM 1337 CG GLU A 1 8.685 5.891 9.164 1.00 -0.02 C HETATM 1338 CD GLU A 1 8.598 5.439 10.613 1.00 0.06 C HETATM 1339 NE GLU A 1 9.506 6.191 11.476 1.00 -0.27 N HETATM 1340 CZ GLU A 1 9.288 7.444 11.869 1.00 0.29 C HETATM 1341 NH1 GLU A 1 8.195 8.089 11.480 1.00 -0.28 N HETATM 1342 H46 GLU A 1 8.032 9.058 11.788 1.00 0.26 H HETATM 1343 H47 GLU A 1 7.510 7.620 10.871 1.00 0.26 H HETATM 1344 NH2 GLU A 1 10.165 8.054 12.655 1.00 -0.28 N HETATM 1345 H48 GLU A 1 11.015 7.559 12.960 1.00 0.26 H HETATM 1346 H49 GLU A 1 9.996 9.023 12.960 1.00 0.26 H HETATM 1347 H45 GLU A 1 10.365 5.724 11.799 1.00 0.26 H HETATM 1348 H43 GLU A 1 8.858 4.372 10.668 1.00 0.07 H HETATM 1349 H44 GLU A 1 7.567 5.584 10.969 1.00 0.07 H HETATM 1350 H41 GLU A 1 7.881 6.616 8.966 1.00 0.03 H HETATM 1351 H42 GLU A 1 9.661 6.371 8.997 1.00 0.03 H HETATM 1352 H39 GLU A 1 9.144 4.925 7.311 1.00 0.03 H HETATM 1353 H40 GLU A 1 8.919 3.814 8.705 1.00 0.03 H HETATM 1354 H38 GLU A 1 6.419 4.847 8.545 1.00 0.08 H HETATM 1355 H37 GLU A 1 7.644 2.413 7.526 1.00 0.19 H HETATM 1356 CB GLU A 1 5.616 0.332 8.817 1.00 0.08 C HETATM 1357 OG GLU A 1 4.664 0.874 9.716 1.00 -0.39 O HETATM 1358 H36 GLU A 1 4.827 1.803 9.826 1.00 0.21 H HETATM 1359 H34 GLU A 1 6.625 0.481 9.229 1.00 0.06 H HETATM 1360 H35 GLU A 1 5.425 -0.745 8.697 1.00 0.06 H HETATM 1361 H33 GLU A 1 4.555 0.772 6.998 1.00 0.08 H HETATM 1362 H32 GLU A 1 7.276 -0.104 6.940 1.00 0.19 H HETATM 1363 CB GLU A 1 7.329 -1.055 3.811 1.00 -0.01 C HETATM 1364 CG GLU A 1 6.784 -2.116 4.768 1.00 -0.04 C HETATM 1365 CD1 GLU A 1 5.684 -2.924 4.098 1.00 -0.06 C HETATM 1366 H26 GLU A 1 5.305 -3.681 4.801 1.00 0.02 H HETATM 1367 H27 GLU A 1 6.088 -3.423 3.205 1.00 0.02 H HETATM 1368 H28 GLU A 1 4.863 -2.253 3.804 1.00 0.02 H HETATM 1369 CD2 GLU A 1 7.904 -3.029 5.244 1.00 -0.06 C HETATM 1370 H29 GLU A 1 8.689 -2.427 5.725 1.00 0.02 H HETATM 1371 H30 GLU A 1 8.330 -3.566 4.384 1.00 0.02 H HETATM 1372 H31 GLU A 1 7.503 -3.754 5.968 1.00 0.02 H HETATM 1373 H25 GLU A 1 6.356 -1.607 5.644 1.00 0.03 H HETATM 1374 H23 GLU A 1 8.194 -1.484 3.283 1.00 0.03 H HETATM 1375 H24 GLU A 1 6.539 -0.813 3.085 1.00 0.03 H HETATM 1376 H22 GLU A 1 8.058 0.965 3.687 1.00 0.08 H HETATM 1377 H21 GLU A 1 9.188 -0.926 5.560 1.00 0.19 H HETATM 1378 CB GLU A 1 11.853 -0.232 5.846 1.00 0.00 C HETATM 1379 CG GLU A 1 13.045 -0.717 6.656 1.00 0.04 C HETATM 1380 CD GLU A 1 14.247 0.197 6.527 1.00 0.17 C HETATM 1381 OE1 GLU A 1 14.793 0.375 5.438 1.00 -0.40 O HETATM 1382 NE2 GLU A 1 14.668 0.783 7.643 1.00 -0.30 N HETATM 1383 H19 GLU A 1 15.457 1.397 7.618 1.00 0.18 H HETATM 1384 H20 GLU A 1 14.196 0.610 8.507 1.00 0.18 H HETATM 1385 H17 GLU A 1 13.326 -1.720 6.303 1.00 0.05 H HETATM 1386 H18 GLU A 1 12.754 -0.769 7.715 1.00 0.05 H HETATM 1387 H15 GLU A 1 12.227 0.364 5.000 1.00 0.03 H HETATM 1388 H16 GLU A 1 11.311 -1.110 5.465 1.00 0.03 H HETATM 1389 H14 GLU A 1 11.392 1.547 6.963 1.00 0.08 H HETATM 1390 H13 GLU A 1 10.772 -1.014 8.008 1.00 0.19 H HETATM 1391 CB GLU A 1 10.185 -0.112 11.080 1.00 0.04 C HETATM 1392 CG GLU A 1 9.669 0.966 12.013 1.00 0.04 C HETATM 1393 OD1 GLU A 1 8.659 0.719 12.706 1.00 -0.57 O HETATM 1394 OD2 GLU A 1 10.275 2.057 12.053 1.00 -0.57 O HETATM 1395 H11 GLU A 1 11.152 0.211 10.667 1.00 0.05 H HETATM 1396 H12 GLU A 1 10.323 -1.040 11.654 1.00 0.05 H HETATM 1397 H10 GLU A 1 8.206 -0.118 10.237 1.00 0.08 H HETATM 1398 H9 GLU A 1 9.958 -2.392 9.958 1.00 0.19 H HETATM 1399 CB GLU A 1 7.657 -4.629 9.538 1.00 0.02 C HETATM 1400 CG GLU A 1 6.165 -4.666 9.254 1.00 0.01 C HETATM 1401 CD GLU A 1 5.329 -4.609 10.517 1.00 0.04 C HETATM 1402 OE1 GLU A 1 5.605 -5.395 11.448 1.00 -0.57 O HETATM 1403 OE2 GLU A 1 4.398 -3.778 10.577 1.00 -0.57 O HETATM 1404 H7 GLU A 1 5.931 -5.598 8.719 1.00 0.04 H HETATM 1405 H8 GLU A 1 5.905 -3.805 8.621 1.00 0.04 H HETATM 1406 H5 GLU A 1 7.812 -4.170 10.525 1.00 0.04 H HETATM 1407 H6 GLU A 1 8.034 -5.662 9.551 1.00 0.04 H HETATM 1408 H4 GLU A 1 8.049 -4.045 7.506 1.00 0.11 H HETATM 1409 H1 GLU A 1 9.922 -5.233 8.343 1.00 0.20 H HETATM 1410 H2 GLU A 1 10.253 -4.044 9.431 1.00 0.20 H HETATM 1411 H3 GLU A 1 10.367 -3.738 7.818 1.00 0.20 H CONECT 1 2 14 15 16 CONECT 14 1 CONECT 15 1 CONECT 16 1 CONECT 1191 1192 1409 1410 1411 CONECT 1192 1191 1193 1399 1408 CONECT 1193 1192 1194 1195 CONECT 1194 1193 CONECT 1195 1193 1196 1398 CONECT 1196 1195 1197 1391 1397 CONECT 1197 1196 1198 1199 CONECT 1198 1197 CONECT 1199 1197 1200 1390 CONECT 1200 1199 1201 1378 1389 CONECT 1201 1200 1202 1203 CONECT 1202 1201 CONECT 1203 1201 1204 1377 CONECT 1204 1203 1205 1363 1376 CONECT 1205 1204 1206 1207 CONECT 1206 1205 CONECT 1207 1205 1208 1362 CONECT 1208 1207 1209 1356 1361 CONECT 1209 1208 1210 1211 CONECT 1210 1209 CONECT 1211 1209 1212 1355 CONECT 1212 1211 1213 1336 1354 CONECT 1213 1212 1214 1215 CONECT 1214 1213 CONECT 1215 1213 1216 1335 CONECT 1216 1215 1217 1316 1334 CONECT 1217 1216 1218 1219 CONECT 1218 1217 CONECT 1219 1217 1220 1315 CONECT 1220 1219 1221 1301 1314 CONECT 1221 1220 1222 1223 CONECT 1222 1221 CONECT 1223 1221 1224 1300 CONECT 1224 1223 1225 1295 1299 CONECT 1225 1224 1226 1227 CONECT 1226 1225 CONECT 1227 1225 1228 1294 CONECT 1228 1227 1229 1289 1293 CONECT 1229 1228 1230 1231 CONECT 1230 1229 CONECT 1231 1229 1232 1288 CONECT 1232 1231 1233 1274 1287 CONECT 1233 1232 1234 1235 CONECT 1234 1233 CONECT 1235 1233 1236 1273 CONECT 1236 1235 1237 1254 1272 CONECT 1237 1236 1238 1239 CONECT 1238 1237 CONECT 1239 1237 1240 1253 CONECT 1240 1239 1241 1244 1252 CONECT 1241 1240 1242 1243 CONECT 1242 1241 CONECT 1243 1241 CONECT 1244 1240 1245 1250 1251 CONECT 1245 1244 1246 1247 CONECT 1246 1245 CONECT 1247 1245 1248 1249 CONECT 1248 1247 CONECT 1249 1247 CONECT 1250 1244 CONECT 1251 1244 CONECT 1252 1240 CONECT 1253 1239 CONECT 1254 1236 1255 1270 1271 CONECT 1255 1254 1256 1268 1269 CONECT 1256 1255 1257 1266 1267 CONECT 1257 1256 1258 1265 CONECT 1258 1257 1259 1262 CONECT 1259 1258 1260 1261 CONECT 1260 1259 CONECT 1261 1259 CONECT 1262 1258 1263 1264 CONECT 1263 1262 CONECT 1264 1262 CONECT 1265 1257 CONECT 1266 1256 CONECT 1267 1256 CONECT 1268 1255 CONECT 1269 1255 CONECT 1270 1254 CONECT 1271 1254 CONECT 1272 1236 CONECT 1273 1235 CONECT 1274 1232 1275 1285 1286 CONECT 1275 1274 1276 1280 1284 CONECT 1276 1275 1277 1278 1279 CONECT 1277 1276 CONECT 1278 1276 CONECT 1279 1276 CONECT 1280 1275 1281 1282 1283 CONECT 1281 1280 CONECT 1282 1280 CONECT 1283 1280 CONECT 1284 1275 CONECT 1285 1274 CONECT 1286 1274 CONECT 1287 1232 CONECT 1288 1231 CONECT 1289 1228 1290 1291 1292 CONECT 1290 1289 CONECT 1291 1289 CONECT 1292 1289 CONECT 1293 1228 CONECT 1294 1227 CONECT 1295 1224 1296 1297 1298 CONECT 1296 1295 CONECT 1297 1295 CONECT 1298 1295 CONECT 1299 1224 CONECT 1300 1223 CONECT 1301 1220 1302 1312 1313 CONECT 1302 1301 1303 1307 1311 CONECT 1303 1302 1304 1305 1306 CONECT 1304 1303 CONECT 1305 1303 CONECT 1306 1303 CONECT 1307 1302 1308 1309 1310 CONECT 1308 1307 CONECT 1309 1307 CONECT 1310 1307 CONECT 1311 1302 CONECT 1312 1301 CONECT 1313 1301 CONECT 1314 1220 CONECT 1315 1219 CONECT 1316 1216 1317 1332 1333 CONECT 1317 1316 1318 1330 1331 CONECT 1318 1317 1319 1328 1329 CONECT 1319 1318 1320 1327 CONECT 1320 1319 1321 1324 CONECT 1321 1320 1322 1323 CONECT 1322 1321 CONECT 1323 1321 CONECT 1324 1320 1325 1326 CONECT 1325 1324 CONECT 1326 1324 CONECT 1327 1319 CONECT 1328 1318 CONECT 1329 1318 CONECT 1330 1317 CONECT 1331 1317 CONECT 1332 1316 CONECT 1333 1316 CONECT 1334 1216 CONECT 1335 1215 CONECT 1336 1212 1337 1352 1353 CONECT 1337 1336 1338 1350 1351 CONECT 1338 1337 1339 1348 1349 CONECT 1339 1338 1340 1347 CONECT 1340 1339 1341 1344 CONECT 1341 1340 1342 1343 CONECT 1342 1341 CONECT 1343 1341 CONECT 1344 1340 1345 1346 CONECT 1345 1344 CONECT 1346 1344 CONECT 1347 1339 CONECT 1348 1338 CONECT 1349 1338 CONECT 1350 1337 CONECT 1351 1337 CONECT 1352 1336 CONECT 1353 1336 CONECT 1354 1212 CONECT 1355 1211 CONECT 1356 1208 1357 1359 1360 CONECT 1357 1356 1358 CONECT 1358 1357 CONECT 1359 1356 CONECT 1360 1356 CONECT 1361 1208 CONECT 1362 1207 CONECT 1363 1204 1364 1374 1375 CONECT 1364 1363 1365 1369 1373 CONECT 1365 1364 1366 1367 1368 CONECT 1366 1365 CONECT 1367 1365 CONECT 1368 1365 CONECT 1369 1364 1370 1371 1372 CONECT 1370 1369 CONECT 1371 1369 CONECT 1372 1369 CONECT 1373 1364 CONECT 1374 1363 CONECT 1375 1363 CONECT 1376 1204 CONECT 1377 1203 CONECT 1378 1200 1379 1387 1388 CONECT 1379 1378 1380 1385 1386 CONECT 1380 1379 1381 1382 CONECT 1381 1380 CONECT 1382 1380 1383 1384 CONECT 1383 1382 CONECT 1384 1382 CONECT 1385 1379 CONECT 1386 1379 CONECT 1387 1378 CONECT 1388 1378 CONECT 1389 1200 CONECT 1390 1199 CONECT 1391 1196 1392 1395 1396 CONECT 1392 1391 1393 1394 CONECT 1393 1392 CONECT 1394 1392 CONECT 1395 1391 CONECT 1396 1391 CONECT 1397 1196 CONECT 1398 1195 CONECT 1399 1192 1400 1406 1407 CONECT 1400 1399 1401 1404 1405 CONECT 1401 1400 1402 1403 CONECT 1402 1401 CONECT 1403 1401 CONECT 1404 1400 CONECT 1405 1400 CONECT 1406 1399 CONECT 1407 1399 CONECT 1408 1192 CONECT 1409 1191 CONECT 1410 1191 CONECT 1411 1191 MASTER 0 0 0 0 0 0 0 0 1410 1 225 6 END
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Entry Information
PDB ID
2jq9
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Vacuolar protein sorting-associating protein 4A
Ligand Name
17-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=33.4uM
Release Year
2007
Protein/NA Sequence
Check fasta file
Primary Reference
(2007) Nature Vol. 449: pp. 740-744
Ligand Properties
Formula
C
6
3
H
1
1
6
N
2
4
O
2
1
Molecular Weight
1545.740
Exact Mass
1544.870
No. of atoms
224
No. of bonds
223
Polar Surface Area
793.18
LOGP Value
-0.70 (
Computed with XLOGP3
)
-6.15 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 16
No. of Hydrogen Bond Acceptors: 21
No. of Rotatable Bonds: 64
No. of Nitrogen and Oxygen Atoms: 45
No. of Rings: 0
Canonical SMILES
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCC[NH+]=C(N)N)CC(C)C)C)C)CC(C)C)CCC[NH+]=C(N)N)CCC[NH+]=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(=O)O)CCC(=O)N)CC(C)C
InChI String
InChI=1S/C63H112N24O21/c1-28(2)22-38(55(102)77-31(7)48(95)76-32(8)49(96)82-39(23-29(3)4)56(103)79-36(14-11-21-75-63(71)72)53(100)86-42(60(107)108)25-45(66)90)84-52(99)35(13-10-20-74-62(69)70)78-51(98)34(12-9-19-73-61(67)68)80-59(106)43(27-88)87-57(104)40(24-30(5)6)85-54(101)37(16-17-44(65)89)81-58(105)41(26-47(93)94)83-50(97)33(64)15-18-46(91)92/h28-43,88H,9-27,64H2,1-8H3,(H2,65,89)(H2,66,90)(H,76,95)(H,77,102)(H,78,98)(H,79,103)(H,80,106)(H,81,105)(H,82,96)(H,83,97)(H,84,99)(H,85,101)(H,86,100)(H,87,104)(H,91,92)(H,93,94)(H,107,108)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/p+4/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
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Pubchem
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UniProtKB AC
UniProt accession number (AC):
Q9HD42
Q9UN37
Entrez Gene ID
NCBI Entrez Gene ID:
5119
27183
ASD
Information of known allosteric effects of PDB entries
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