Browse entries in the PDBbind-CN Database
HEADER 4BXU_COMPLEX COMPND 4BXU_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 69 GLY ALA MET ALA THR PRO GLY SER GLU ASN VAL LEU PRO SEQRES 2 A 69 ARG GLU PRO LEU ILE ALA THR ALA VAL LYS PHE LEU GLN SEQRES 3 A 69 ASN SER ARG VAL ARG GLN SER PRO LEU ALA THR ARG ARG SEQRES 4 A 69 ALA PHE LEU LYS LYS LYS GLY LEU THR ASP GLU GLU ILE SEQRES 5 A 69 ASP MET ALA PHE GLN GLN SER GLY THR ALA ALA ASP GLU SEQRES 6 A 69 PRO SER SER LEU HET ALA A 70 225 ATOM 1 N GLY A 12 -12.336 -5.331 -5.376 1.00 13.73 N ATOM 2 CA GLY A 12 -11.470 -6.398 -4.820 1.00 13.35 C ATOM 3 C GLY A 12 -11.369 -6.328 -3.310 1.00 12.90 C ATOM 4 O GLY A 12 -11.762 -7.266 -2.613 1.00 12.88 O ATOM 5 HA3 GLY A 12 -10.471 -6.295 -5.244 1.00 0.00 H ATOM 6 HA2 GLY A 12 -11.884 -7.367 -5.099 1.00 0.00 H ATOM 7 HN3 GLY A 12 -11.945 -4.401 -5.121 1.00 0.00 H ATOM 8 HN2 GLY A 12 -13.295 -5.425 -4.984 1.00 0.00 H ATOM 9 HN1 GLY A 12 -12.373 -5.421 -6.411 1.00 0.00 H ATOM 10 N ALA A 13 -10.840 -5.208 -2.814 1.00 12.72 N ATOM 11 CA ALA A 13 -10.665 -4.972 -1.380 1.00 12.50 C ATOM 12 C ALA A 13 -9.751 -6.018 -0.738 1.00 12.15 C ATOM 13 O ALA A 13 -8.527 -5.891 -0.776 1.00 12.34 O ATOM 14 CB ALA A 13 -12.010 -4.909 -0.666 1.00 12.79 C ATOM 15 HA ALA A 13 -10.177 -4.004 -1.270 1.00 0.00 H ATOM 16 HB1 ALA A 13 -12.604 -4.096 -1.084 1.00 0.00 H ATOM 17 HB2 ALA A 13 -12.537 -5.853 -0.803 1.00 0.00 H ATOM 18 HB3 ALA A 13 -11.848 -4.733 0.397 1.00 0.00 H ATOM 19 H ALA A 13 -10.537 -4.467 -3.478 1.00 0.00 H ATOM 20 N MET A 14 -10.348 -7.058 -0.170 1.00 11.84 N ATOM 21 CA MET A 14 -9.587 -8.107 0.503 1.00 11.71 C ATOM 22 C MET A 14 -9.150 -9.175 -0.490 1.00 11.28 C ATOM 23 O MET A 14 -8.122 -9.826 -0.309 1.00 11.28 O ATOM 24 CB MET A 14 -10.427 -8.739 1.615 1.00 11.98 C ATOM 25 CG MET A 14 -9.725 -9.866 2.356 1.00 12.33 C ATOM 26 SD MET A 14 -10.774 -10.636 3.603 1.00 12.95 S ATOM 27 CE MET A 14 -9.692 -11.938 4.185 1.00 13.52 C ATOM 28 HA MET A 14 -8.697 -7.657 0.942 1.00 0.00 H ATOM 29 HB2 MET A 14 -10.683 -7.962 2.335 1.00 0.00 H ATOM 30 HB3 MET A 14 -11.340 -9.136 1.172 1.00 0.00 H ATOM 31 HG2 MET A 14 -8.839 -9.463 2.846 1.00 0.00 H ATOM 32 HG3 MET A 14 -9.426 -10.626 1.634 1.00 0.00 H ATOM 33 HE1 MET A 14 -9.441 -12.598 3.355 1.00 0.00 H ATOM 34 HE2 MET A 14 -8.781 -11.498 4.589 1.00 0.00 H ATOM 35 HE3 MET A 14 -10.198 -12.508 4.964 1.00 0.00 H ATOM 36 H MET A 14 -11.385 -7.128 -0.205 1.00 0.00 H ATOM 37 N ALA A 15 -9.926 -9.345 -1.546 1.00 11.15 N ATOM 38 CA ALA A 15 -9.640 -10.371 -2.533 1.00 10.97 C ATOM 39 C ALA A 15 -9.201 -9.749 -3.850 1.00 10.34 C ATOM 40 O ALA A 15 -10.031 -9.346 -4.665 1.00 10.56 O ATOM 41 CB ALA A 15 -10.856 -11.263 -2.744 1.00 11.53 C ATOM 42 HA ALA A 15 -8.821 -10.984 -2.157 1.00 0.00 H ATOM 43 HB1 ALA A 15 -11.122 -11.742 -1.802 1.00 0.00 H ATOM 44 HB2 ALA A 15 -11.692 -10.658 -3.094 1.00 0.00 H ATOM 45 HB3 ALA A 15 -10.621 -12.025 -3.487 1.00 0.00 H ATOM 46 H ALA A 15 -10.757 -8.733 -1.673 1.00 0.00 H ATOM 47 N THR A 16 -7.896 -9.642 -4.041 1.00 9.75 N ATOM 48 CA THR A 16 -7.355 -9.132 -5.287 1.00 9.29 C ATOM 49 C THR A 16 -7.245 -10.257 -6.310 1.00 8.86 C ATOM 50 O THR A 16 -6.523 -11.231 -6.096 1.00 8.68 O ATOM 51 CB THR A 16 -5.976 -8.475 -5.076 1.00 9.17 C ATOM 52 OG1 THR A 16 -5.095 -9.372 -4.384 1.00 9.57 O ATOM 53 CG2 THR A 16 -6.108 -7.183 -4.289 1.00 9.36 C ATOM 54 HA THR A 16 -8.038 -8.369 -5.660 1.00 0.00 H ATOM 55 HB THR A 16 -5.559 -8.247 -6.057 1.00 0.00 H ATOM 56 HG1 THR A 16 -4.981 -10.198 -4.918 1.00 0.00 H ATOM 57 HG23 THR A 16 -6.778 -6.504 -4.817 1.00 0.00 H ATOM 58 HG21 THR A 16 -6.514 -7.401 -3.301 1.00 0.00 H ATOM 59 HG22 THR A 16 -5.127 -6.720 -4.186 1.00 0.00 H ATOM 60 H THR A 16 -7.245 -9.929 -3.283 1.00 0.00 H ATOM 61 N PRO A 17 -7.992 -10.163 -7.416 1.00 8.97 N ATOM 62 CA PRO A 17 -7.989 -11.190 -8.457 1.00 8.90 C ATOM 63 C PRO A 17 -6.643 -11.274 -9.165 1.00 8.48 C ATOM 64 O PRO A 17 -6.316 -10.431 -10.002 1.00 8.81 O ATOM 65 CB PRO A 17 -9.084 -10.738 -9.432 1.00 9.47 C ATOM 66 CG PRO A 17 -9.863 -9.696 -8.699 1.00 9.80 C ATOM 67 CD PRO A 17 -8.900 -9.058 -7.744 1.00 9.50 C ATOM 68 HA PRO A 17 -8.166 -12.184 -8.047 1.00 0.00 H ATOM 69 HD3 PRO A 17 -8.364 -8.235 -8.217 1.00 0.00 H ATOM 70 HD2 PRO A 17 -9.412 -8.692 -6.854 1.00 0.00 H ATOM 71 HG3 PRO A 17 -10.690 -10.153 -8.155 1.00 0.00 H ATOM 72 HG2 PRO A 17 -10.254 -8.954 -9.396 1.00 0.00 H ATOM 73 HB2 PRO A 17 -8.641 -10.318 -10.335 1.00 0.00 H ATOM 74 HB3 PRO A 17 -9.726 -11.577 -9.700 1.00 0.00 H ATOM 75 N GLY A 18 -5.850 -12.268 -8.793 1.00 8.03 N ATOM 76 CA GLY A 18 -4.559 -12.461 -9.415 1.00 7.87 C ATOM 77 C GLY A 18 -4.599 -13.559 -10.454 1.00 7.31 C ATOM 78 O GLY A 18 -5.582 -13.687 -11.186 1.00 7.31 O ATOM 79 HA3 GLY A 18 -3.832 -12.727 -8.647 1.00 0.00 H ATOM 80 HA2 GLY A 18 -4.255 -11.531 -9.895 1.00 0.00 H ATOM 81 H GLY A 18 -6.160 -12.918 -8.043 1.00 0.00 H ATOM 82 N SER A 19 -3.541 -14.355 -10.512 1.00 7.17 N ATOM 83 CA SER A 19 -3.467 -15.458 -11.458 1.00 6.99 C ATOM 84 C SER A 19 -4.501 -16.526 -11.104 1.00 6.42 C ATOM 85 O SER A 19 -5.181 -17.069 -11.976 1.00 6.62 O ATOM 86 CB SER A 19 -2.059 -16.054 -11.443 1.00 7.61 C ATOM 87 OG SER A 19 -1.078 -15.029 -11.504 1.00 8.33 O ATOM 88 HA SER A 19 -3.684 -15.087 -12.460 1.00 0.00 H ATOM 89 HB2 SER A 19 -1.941 -16.714 -12.302 1.00 0.00 H ATOM 90 HB3 SER A 19 -1.922 -16.626 -10.525 1.00 0.00 H ATOM 91 HG SER A 19 -0.176 -15.436 -11.493 1.00 0.00 H ATOM 92 H SER A 19 -2.744 -14.187 -9.865 1.00 0.00 H ATOM 93 N GLU A 20 -4.615 -16.812 -9.815 1.00 6.06 N ATOM 94 CA GLU A 20 -5.594 -17.769 -9.319 1.00 5.83 C ATOM 95 C GLU A 20 -6.057 -17.349 -7.928 1.00 5.25 C ATOM 96 O GLU A 20 -7.252 -17.325 -7.631 1.00 5.55 O ATOM 97 CB GLU A 20 -4.990 -19.176 -9.271 1.00 6.34 C ATOM 98 CG GLU A 20 -5.982 -20.259 -8.880 1.00 7.04 C ATOM 99 CD GLU A 20 -5.341 -21.627 -8.786 1.00 7.87 C ATOM 100 OE1 GLU A 20 -5.100 -22.249 -9.842 1.00 8.22 O ATOM 101 OE2 GLU A 20 -5.066 -22.083 -7.658 1.00 8.40 O ATOM 102 HA GLU A 20 -6.449 -17.785 -9.995 1.00 0.00 H ATOM 103 HB2 GLU A 20 -4.594 -19.413 -10.258 1.00 0.00 H ATOM 104 HB3 GLU A 20 -4.177 -19.176 -8.545 1.00 0.00 H ATOM 105 HG2 GLU A 20 -6.411 -20.007 -7.910 1.00 0.00 H ATOM 106 HG3 GLU A 20 -6.774 -20.295 -9.628 1.00 0.00 H ATOM 107 H GLU A 20 -3.985 -16.338 -9.136 1.00 0.00 H ATOM 108 N ASN A 21 -5.095 -17.004 -7.089 1.00 4.81 N ATOM 109 CA ASN A 21 -5.373 -16.552 -5.733 1.00 4.60 C ATOM 110 C ASN A 21 -5.185 -15.046 -5.647 1.00 3.95 C ATOM 111 O ASN A 21 -5.004 -14.383 -6.672 1.00 4.31 O ATOM 112 CB ASN A 21 -4.446 -17.259 -4.737 1.00 5.26 C ATOM 113 CG ASN A 21 -4.779 -18.730 -4.564 1.00 5.78 C ATOM 114 OD1 ASN A 21 -3.889 -19.566 -4.409 1.00 5.93 O ATOM 115 ND2 ASN A 21 -6.062 -19.052 -4.554 1.00 6.46 N ATOM 116 HA ASN A 21 -6.404 -16.798 -5.480 1.00 0.00 H ATOM 117 HB2 ASN A 21 -3.420 -17.174 -5.095 1.00 0.00 H ATOM 118 HB3 ASN A 21 -4.534 -16.766 -3.769 1.00 0.00 H ATOM 119 HD22 ASN A 21 -6.784 -18.316 -4.689 1.00 0.00 H ATOM 120 HD21 ASN A 21 -6.349 -20.041 -4.412 1.00 0.00 H ATOM 121 H ASN A 21 -4.107 -17.057 -7.408 1.00 0.00 H ATOM 122 N VAL A 22 -5.239 -14.503 -4.437 1.00 3.50 N ATOM 123 CA VAL A 22 -4.989 -13.082 -4.241 1.00 3.36 C ATOM 124 C VAL A 22 -3.566 -12.734 -4.663 1.00 2.73 C ATOM 125 O VAL A 22 -2.649 -13.550 -4.534 1.00 3.02 O ATOM 126 CB VAL A 22 -5.218 -12.638 -2.777 1.00 4.04 C ATOM 127 CG1 VAL A 22 -6.669 -12.845 -2.374 1.00 4.73 C ATOM 128 CG2 VAL A 22 -4.286 -13.373 -1.826 1.00 4.50 C ATOM 129 HA VAL A 22 -5.704 -12.545 -4.864 1.00 0.00 H ATOM 130 HB VAL A 22 -4.991 -11.574 -2.711 1.00 0.00 H ATOM 131 HG11 VAL A 22 -7.314 -12.256 -3.027 1.00 0.00 H ATOM 132 HG12 VAL A 22 -6.923 -13.901 -2.467 1.00 0.00 H ATOM 133 HG13 VAL A 22 -6.807 -12.526 -1.341 1.00 0.00 H ATOM 134 HG21 VAL A 22 -4.468 -14.445 -1.897 1.00 0.00 H ATOM 135 HG22 VAL A 22 -3.252 -13.160 -2.096 1.00 0.00 H ATOM 136 HG23 VAL A 22 -4.472 -13.038 -0.806 1.00 0.00 H ATOM 137 H VAL A 22 -5.463 -15.102 -3.617 1.00 0.00 H ATOM 138 N LEU A 23 -3.389 -11.536 -5.185 1.00 2.38 N ATOM 139 CA LEU A 23 -2.085 -11.096 -5.643 1.00 1.99 C ATOM 140 C LEU A 23 -1.289 -10.530 -4.470 1.00 1.47 C ATOM 141 O LEU A 23 -1.778 -9.662 -3.748 1.00 1.65 O ATOM 142 CB LEU A 23 -2.239 -10.043 -6.744 1.00 2.48 C ATOM 143 CG LEU A 23 -0.942 -9.622 -7.438 1.00 3.11 C ATOM 144 CD1 LEU A 23 -0.385 -10.763 -8.277 1.00 3.76 C ATOM 145 CD2 LEU A 23 -1.176 -8.391 -8.297 1.00 3.68 C ATOM 146 HA LEU A 23 -1.545 -11.948 -6.055 1.00 0.00 H ATOM 147 HB2 LEU A 23 -2.911 -10.445 -7.502 1.00 0.00 H ATOM 148 HB3 LEU A 23 -2.686 -9.154 -6.299 1.00 0.00 H ATOM 149 HG LEU A 23 -0.207 -9.374 -6.672 1.00 0.00 H ATOM 150 HD21 LEU A 23 -1.928 -8.615 -9.054 1.00 0.00 H ATOM 151 HD22 LEU A 23 -1.525 -7.572 -7.668 1.00 0.00 H ATOM 152 HD23 LEU A 23 -0.243 -8.106 -8.783 1.00 0.00 H ATOM 153 HD11 LEU A 23 -0.179 -11.618 -7.634 1.00 0.00 H ATOM 154 HD12 LEU A 23 -1.115 -11.045 -9.035 1.00 0.00 H ATOM 155 HD13 LEU A 23 0.537 -10.440 -8.761 1.00 0.00 H ATOM 156 H LEU A 23 -4.202 -10.893 -5.270 1.00 0.00 H ATOM 157 N PRO A 24 -0.056 -11.021 -4.259 1.00 1.41 N ATOM 158 CA PRO A 24 0.815 -10.574 -3.160 1.00 1.42 C ATOM 159 C PRO A 24 1.388 -9.173 -3.393 1.00 1.01 C ATOM 160 O PRO A 24 2.507 -8.874 -2.984 1.00 1.47 O ATOM 161 CB PRO A 24 1.948 -11.615 -3.145 1.00 2.16 C ATOM 162 CG PRO A 24 1.510 -12.709 -4.064 1.00 2.42 C ATOM 163 CD PRO A 24 0.588 -12.069 -5.056 1.00 2.01 C ATOM 164 HA PRO A 24 0.267 -10.505 -2.220 1.00 0.00 H ATOM 165 HD3 PRO A 24 1.142 -11.644 -5.893 1.00 0.00 H ATOM 166 HD2 PRO A 24 -0.144 -12.784 -5.433 1.00 0.00 H ATOM 167 HG3 PRO A 24 0.987 -13.486 -3.506 1.00 0.00 H ATOM 168 HG2 PRO A 24 2.370 -13.145 -4.572 1.00 0.00 H ATOM 169 HB2 PRO A 24 2.877 -11.170 -3.500 1.00 0.00 H ATOM 170 HB3 PRO A 24 2.095 -12.002 -2.137 1.00 0.00 H ATOM 171 N ARG A 25 0.596 -8.311 -4.011 1.00 0.54 N ATOM 172 CA ARG A 25 1.018 -6.956 -4.329 1.00 0.12 C ATOM 173 C ARG A 25 1.087 -6.113 -3.057 1.00 0.03 C ATOM 174 O ARG A 25 2.052 -5.386 -2.829 1.00 0.07 O ATOM 175 CB ARG A 25 0.032 -6.344 -5.329 1.00 0.57 C ATOM 176 CG ARG A 25 0.497 -5.052 -5.980 1.00 1.18 C ATOM 177 CD ARG A 25 -0.554 -4.534 -6.955 1.00 1.47 C ATOM 178 NE ARG A 25 -0.095 -3.374 -7.717 1.00 2.21 N ATOM 179 CZ ARG A 25 -0.845 -2.297 -7.963 1.00 2.75 C ATOM 180 NH1 ARG A 25 -2.080 -2.210 -7.477 1.00 2.84 N ATOM 181 NH2 ARG A 25 -0.354 -1.303 -8.695 1.00 3.57 N ATOM 182 HA ARG A 25 2.012 -6.978 -4.775 1.00 0.00 H ATOM 183 HB2 ARG A 25 -0.148 -7.075 -6.118 1.00 0.00 H ATOM 184 HB3 ARG A 25 -0.901 -6.141 -4.803 1.00 0.00 H ATOM 185 HG2 ARG A 25 0.669 -4.303 -5.207 1.00 0.00 H ATOM 186 HG3 ARG A 25 1.426 -5.236 -6.519 1.00 0.00 H ATOM 187 HD2 ARG A 25 -1.443 -4.252 -6.392 1.00 0.00 H ATOM 188 HD3 ARG A 25 -0.806 -5.332 -7.653 1.00 0.00 H ATOM 189 HE ARG A 25 0.875 -3.388 -8.091 1.00 0.00 H ATOM 190 HH12 ARG A 25 -2.658 -1.368 -7.673 1.00 0.00 H ATOM 191 HH11 ARG A 25 -2.468 -2.984 -6.901 1.00 0.00 H ATOM 192 HH22 ARG A 25 -0.936 -0.463 -8.888 1.00 0.00 H ATOM 193 HH21 ARG A 25 0.612 -1.365 -9.075 1.00 0.00 H ATOM 194 H ARG A 25 -0.362 -8.614 -4.279 1.00 0.00 H ATOM 195 N GLU A 26 0.062 -6.246 -2.223 1.00 0.00 N ATOM 196 CA GLU A 26 -0.043 -5.476 -0.958 1.00 0.00 C ATOM 197 C GLU A 26 1.117 -5.773 -0.001 1.00 0.00 C ATOM 198 O GLU A 26 1.729 -4.839 0.518 1.00 0.00 O ATOM 199 CB GLU A 26 -1.383 -5.730 -0.262 1.00 0.04 C ATOM 200 CG GLU A 26 -2.575 -5.040 -0.918 1.00 1.19 C ATOM 201 CD GLU A 26 -2.816 -5.495 -2.343 1.00 1.92 C ATOM 202 OE1 GLU A 26 -2.711 -6.710 -2.603 1.00 2.56 O ATOM 203 OE2 GLU A 26 -3.100 -4.639 -3.207 1.00 2.45 O ATOM 204 HA GLU A 26 0.014 -4.422 -1.230 1.00 0.00 H ATOM 205 HB2 GLU A 26 -1.569 -6.804 -0.261 1.00 0.00 H ATOM 206 HB3 GLU A 26 -1.306 -5.375 0.766 1.00 0.00 H ATOM 207 HG2 GLU A 26 -3.467 -5.255 -0.330 1.00 0.00 H ATOM 208 HG3 GLU A 26 -2.394 -3.965 -0.923 1.00 0.00 H ATOM 209 H GLU A 26 -0.696 -6.915 -2.465 1.00 0.00 H ATOM 210 N PRO A 27 1.441 -7.067 0.246 1.00 0.00 N ATOM 211 CA PRO A 27 2.560 -7.411 1.139 1.00 0.00 C ATOM 212 C PRO A 27 3.887 -6.842 0.560 1.00 0.00 C ATOM 213 O PRO A 27 4.758 -6.434 1.323 1.00 0.00 O ATOM 214 CB PRO A 27 2.576 -8.942 1.137 1.00 0.01 C ATOM 215 CG PRO A 27 1.209 -9.340 0.707 1.00 0.46 C ATOM 216 CD PRO A 27 0.740 -8.271 -0.236 1.00 0.02 C ATOM 217 HA PRO A 27 2.454 -7.001 2.143 1.00 0.00 H ATOM 218 HD3 PRO A 27 1.022 -8.504 -1.263 1.00 0.00 H ATOM 219 HD2 PRO A 27 -0.341 -8.144 -0.178 1.00 0.00 H ATOM 220 HG3 PRO A 27 0.544 -9.403 1.569 1.00 0.00 H ATOM 221 HG2 PRO A 27 1.237 -10.305 0.201 1.00 0.00 H ATOM 222 HB2 PRO A 27 3.323 -9.317 0.437 1.00 0.00 H ATOM 223 HB3 PRO A 27 2.791 -9.325 2.135 1.00 0.00 H ATOM 224 N LEU A 28 4.025 -6.817 -0.772 1.00 0.00 N ATOM 225 CA LEU A 28 5.238 -6.279 -1.429 1.00 0.00 C ATOM 226 C LEU A 28 5.258 -4.744 -1.199 1.00 0.00 C ATOM 227 O LEU A 28 6.283 -4.183 -0.819 1.00 0.00 O ATOM 228 CB LEU A 28 5.246 -6.593 -2.928 1.00 0.02 C ATOM 229 CG LEU A 28 5.426 -8.070 -3.286 1.00 0.88 C ATOM 230 CD1 LEU A 28 5.357 -8.265 -4.792 1.00 1.71 C ATOM 231 CD2 LEU A 28 6.747 -8.593 -2.741 1.00 1.57 C ATOM 232 HA LEU A 28 6.125 -6.745 -1.000 1.00 0.00 H ATOM 233 HB2 LEU A 28 4.298 -6.258 -3.348 1.00 0.00 H ATOM 234 HB3 LEU A 28 6.062 -6.034 -3.385 1.00 0.00 H ATOM 235 HG LEU A 28 4.616 -8.637 -2.828 1.00 0.00 H ATOM 236 HD21 LEU A 28 7.568 -8.021 -3.172 1.00 0.00 H ATOM 237 HD22 LEU A 28 6.759 -8.487 -1.656 1.00 0.00 H ATOM 238 HD23 LEU A 28 6.857 -9.645 -3.006 1.00 0.00 H ATOM 239 HD11 LEU A 28 4.387 -7.927 -5.157 1.00 0.00 H ATOM 240 HD12 LEU A 28 6.148 -7.686 -5.269 1.00 0.00 H ATOM 241 HD13 LEU A 28 5.487 -9.321 -5.027 1.00 0.00 H ATOM 242 H LEU A 28 3.255 -7.188 -1.364 1.00 0.00 H ATOM 243 N ILE A 29 4.117 -4.084 -1.428 1.00 0.01 N ATOM 244 CA ILE A 29 4.002 -2.632 -1.223 1.00 0.01 C ATOM 245 C ILE A 29 4.325 -2.367 0.273 1.00 0.00 C ATOM 246 O ILE A 29 5.052 -1.433 0.594 1.00 0.00 O ATOM 247 CB ILE A 29 2.591 -2.099 -1.571 1.00 0.06 C ATOM 248 CG1 ILE A 29 2.306 -2.294 -3.064 1.00 0.43 C ATOM 249 CG2 ILE A 29 2.461 -0.629 -1.188 1.00 0.43 C ATOM 250 CD1 ILE A 29 0.908 -1.885 -3.479 1.00 1.07 C ATOM 251 HA ILE A 29 4.693 -2.110 -1.885 1.00 0.00 H ATOM 252 HB ILE A 29 1.856 -2.665 -0.999 1.00 0.00 H ATOM 253 HG12 ILE A 29 3.021 -1.698 -3.631 1.00 0.00 H ATOM 254 HG13 ILE A 29 2.442 -3.348 -3.305 1.00 0.00 H ATOM 255 HD11 ILE A 29 0.179 -2.480 -2.930 1.00 0.00 H ATOM 256 HD12 ILE A 29 0.759 -0.829 -3.256 1.00 0.00 H ATOM 257 HD13 ILE A 29 0.784 -2.053 -4.549 1.00 0.00 H ATOM 258 HG21 ILE A 29 2.626 -0.518 -0.116 1.00 0.00 H ATOM 259 HG22 ILE A 29 3.203 -0.046 -1.733 1.00 0.00 H ATOM 260 HG23 ILE A 29 1.461 -0.276 -1.442 1.00 0.00 H ATOM 261 H ILE A 29 3.286 -4.614 -1.761 1.00 0.00 H ATOM 262 N ALA A 30 3.785 -3.199 1.174 1.00 0.00 N ATOM 263 CA ALA A 30 4.037 -3.052 2.617 1.00 0.00 C ATOM 264 C ALA A 30 5.562 -3.132 2.879 1.00 0.00 C ATOM 265 O ALA A 30 6.095 -2.371 3.679 1.00 0.00 O ATOM 266 CB ALA A 30 3.298 -4.123 3.405 1.00 0.01 C ATOM 267 HA ALA A 30 3.666 -2.082 2.949 1.00 0.00 H ATOM 268 HB1 ALA A 30 2.227 -4.032 3.223 1.00 0.00 H ATOM 269 HB2 ALA A 30 3.640 -5.108 3.086 1.00 0.00 H ATOM 270 HB3 ALA A 30 3.500 -3.994 4.468 1.00 0.00 H ATOM 271 H ALA A 30 3.170 -3.971 0.845 1.00 0.00 H ATOM 272 N THR A 31 6.248 -4.052 2.195 1.00 0.00 N ATOM 273 CA THR A 31 7.702 -4.218 2.344 1.00 0.00 C ATOM 274 C THR A 31 8.402 -2.938 1.840 1.00 0.00 C ATOM 275 O THR A 31 9.347 -2.449 2.461 1.00 0.00 O ATOM 276 CB THR A 31 8.204 -5.434 1.538 1.00 0.08 C ATOM 277 OG1 THR A 31 7.450 -6.607 1.886 1.00 0.99 O ATOM 278 CG2 THR A 31 9.678 -5.686 1.795 1.00 1.09 C ATOM 279 HA THR A 31 7.934 -4.388 3.395 1.00 0.00 H ATOM 280 HB THR A 31 8.066 -5.214 0.479 1.00 0.00 H ATOM 281 HG1 THR A 31 6.493 -6.455 1.682 1.00 0.00 H ATOM 282 HG23 THR A 31 10.249 -4.796 1.531 1.00 0.00 H ATOM 283 HG21 THR A 31 9.828 -5.915 2.850 1.00 0.00 H ATOM 284 HG22 THR A 31 10.013 -6.527 1.188 1.00 0.00 H ATOM 285 H THR A 31 5.737 -4.672 1.535 1.00 0.00 H ATOM 286 N ALA A 32 7.920 -2.405 0.711 1.00 0.00 N ATOM 287 CA ALA A 32 8.473 -1.180 0.115 1.00 0.00 C ATOM 288 C ALA A 32 8.276 0.009 1.083 1.00 0.00 C ATOM 289 O ALA A 32 9.124 0.893 1.151 1.00 0.00 O ATOM 290 CB ALA A 32 7.814 -0.893 -1.224 1.00 0.00 C ATOM 291 HA ALA A 32 9.540 -1.322 -0.056 1.00 0.00 H ATOM 292 HB1 ALA A 32 7.992 -1.728 -1.902 1.00 0.00 H ATOM 293 HB2 ALA A 32 6.741 -0.763 -1.079 1.00 0.00 H ATOM 294 HB3 ALA A 32 8.237 0.017 -1.648 1.00 0.00 H ATOM 295 H ALA A 32 7.123 -2.876 0.237 1.00 0.00 H ATOM 296 N VAL A 33 7.161 0.021 1.822 1.00 0.00 N ATOM 297 CA VAL A 33 6.890 1.094 2.782 1.00 0.00 C ATOM 298 C VAL A 33 7.981 1.044 3.892 1.00 0.00 C ATOM 299 O VAL A 33 8.516 2.082 4.286 1.00 0.00 O ATOM 300 CB VAL A 33 5.486 0.971 3.420 1.00 0.01 C ATOM 301 CG1 VAL A 33 5.275 2.052 4.469 1.00 0.03 C ATOM 302 CG2 VAL A 33 4.404 1.052 2.355 1.00 0.02 C ATOM 303 HA VAL A 33 6.915 2.046 2.252 1.00 0.00 H ATOM 304 HB VAL A 33 5.420 -0.001 3.908 1.00 0.00 H ATOM 305 HG11 VAL A 33 6.028 1.950 5.251 1.00 0.00 H ATOM 306 HG12 VAL A 33 5.365 3.033 4.002 1.00 0.00 H ATOM 307 HG13 VAL A 33 4.281 1.946 4.904 1.00 0.00 H ATOM 308 HG21 VAL A 33 4.475 2.009 1.839 1.00 0.00 H ATOM 309 HG22 VAL A 33 4.539 0.241 1.639 1.00 0.00 H ATOM 310 HG23 VAL A 33 3.425 0.963 2.826 1.00 0.00 H ATOM 311 H VAL A 33 6.471 -0.749 1.713 1.00 0.00 H ATOM 312 N LYS A 34 8.300 -0.166 4.375 1.00 0.00 N ATOM 313 CA LYS A 34 9.318 -0.365 5.432 1.00 0.00 C ATOM 314 C LYS A 34 10.670 0.110 4.921 1.00 0.00 C ATOM 315 O LYS A 34 11.434 0.757 5.646 1.00 0.00 O ATOM 316 CB LYS A 34 9.380 -1.838 5.843 1.00 0.03 C ATOM 317 CG LYS A 34 10.376 -2.124 6.954 1.00 1.12 C ATOM 318 CD LYS A 34 10.298 -3.572 7.408 1.00 1.73 C ATOM 319 CE LYS A 34 11.302 -3.868 8.507 1.00 2.35 C ATOM 320 NZ LYS A 34 11.180 -5.261 9.008 1.00 3.06 N ATOM 321 HA LYS A 34 9.045 0.217 6.313 1.00 0.00 H ATOM 322 HB2 LYS A 34 8.390 -2.142 6.182 1.00 0.00 H ATOM 323 HB3 LYS A 34 9.660 -2.427 4.970 1.00 0.00 H ATOM 324 HG2 LYS A 34 11.383 -1.920 6.590 1.00 0.00 H ATOM 325 HG3 LYS A 34 10.159 -1.474 7.802 1.00 0.00 H ATOM 326 HD2 LYS A 34 9.294 -3.772 7.782 1.00 0.00 H ATOM 327 HD3 LYS A 34 10.503 -4.221 6.557 1.00 0.00 H ATOM 328 HE2 LYS A 34 11.132 -3.179 9.335 1.00 0.00 H ATOM 329 HE3 LYS A 34 12.308 -3.721 8.114 1.00 0.00 H ATOM 330 HZ1 LYS A 34 10.224 -5.408 9.391 1.00 0.00 H ATOM 331 HZ2 LYS A 34 11.347 -5.925 8.226 1.00 0.00 H ATOM 332 HZ3 LYS A 34 11.883 -5.422 9.757 1.00 0.00 H ATOM 333 H LYS A 34 7.812 -1.000 3.991 1.00 0.00 H ATOM 334 N PHE A 35 10.949 -0.222 3.662 1.00 0.00 N ATOM 335 CA PHE A 35 12.188 0.167 2.999 1.00 0.00 C ATOM 336 C PHE A 35 12.263 1.718 2.992 1.00 0.00 C ATOM 337 O PHE A 35 13.262 2.291 3.425 1.00 0.00 O ATOM 338 CB PHE A 35 12.232 -0.397 1.574 1.00 0.02 C ATOM 339 CG PHE A 35 13.453 -0.005 0.782 1.00 0.15 C ATOM 340 CD1 PHE A 35 14.717 -0.457 1.140 1.00 0.28 C ATOM 341 CD2 PHE A 35 13.331 0.810 -0.331 1.00 0.32 C ATOM 342 CE1 PHE A 35 15.829 -0.100 0.399 1.00 0.39 C ATOM 343 CE2 PHE A 35 14.440 1.169 -1.074 1.00 0.43 C ATOM 344 CZ PHE A 35 15.690 0.712 -0.709 1.00 0.43 C ATOM 345 HA PHE A 35 13.048 -0.238 3.532 1.00 0.00 H ATOM 346 HB2 PHE A 35 12.202 -1.485 1.637 1.00 0.00 H ATOM 347 HB3 PHE A 35 11.351 -0.041 1.040 1.00 0.00 H ATOM 348 HD2 PHE A 35 12.346 1.174 -0.625 1.00 0.00 H ATOM 349 HE2 PHE A 35 14.327 1.812 -1.947 1.00 0.00 H ATOM 350 HZ PHE A 35 16.566 0.992 -1.294 1.00 0.00 H ATOM 351 HE1 PHE A 35 16.816 -0.460 0.690 1.00 0.00 H ATOM 352 HD1 PHE A 35 14.833 -1.099 2.013 1.00 0.00 H ATOM 353 H PHE A 35 10.254 -0.782 3.129 1.00 0.00 H ATOM 354 N LEU A 36 11.203 2.375 2.507 1.00 0.00 N ATOM 355 CA LEU A 36 11.140 3.846 2.433 1.00 0.00 C ATOM 356 C LEU A 36 11.176 4.557 3.781 1.00 0.00 C ATOM 357 O LEU A 36 11.541 5.732 3.854 1.00 0.00 O ATOM 358 CB LEU A 36 9.886 4.283 1.670 1.00 0.02 C ATOM 359 CG LEU A 36 10.077 4.507 0.167 1.00 0.86 C ATOM 360 CD1 LEU A 36 10.609 3.255 -0.507 1.00 1.51 C ATOM 361 CD2 LEU A 36 8.767 4.942 -0.473 1.00 1.55 C ATOM 362 HA LEU A 36 12.047 4.143 1.907 1.00 0.00 H ATOM 363 HB2 LEU A 36 9.126 3.513 1.802 1.00 0.00 H ATOM 364 HB3 LEU A 36 9.534 5.217 2.108 1.00 0.00 H ATOM 365 HG LEU A 36 10.812 5.300 0.032 1.00 0.00 H ATOM 366 HD21 LEU A 36 8.015 4.168 -0.321 1.00 0.00 H ATOM 367 HD22 LEU A 36 8.431 5.872 -0.014 1.00 0.00 H ATOM 368 HD23 LEU A 36 8.920 5.097 -1.541 1.00 0.00 H ATOM 369 HD11 LEU A 36 11.570 2.988 -0.068 1.00 0.00 H ATOM 370 HD12 LEU A 36 9.903 2.438 -0.362 1.00 0.00 H ATOM 371 HD13 LEU A 36 10.735 3.443 -1.573 1.00 0.00 H ATOM 372 H LEU A 36 10.389 1.824 2.168 1.00 0.00 H ATOM 373 N GLN A 37 10.800 3.850 4.841 1.00 0.00 N ATOM 374 CA GLN A 37 10.804 4.431 6.185 1.00 0.00 C ATOM 375 C GLN A 37 12.160 4.237 6.892 1.00 0.00 C ATOM 376 O GLN A 37 12.401 4.823 7.956 1.00 0.00 O ATOM 377 CB GLN A 37 9.682 3.835 7.035 1.00 0.04 C ATOM 378 CG GLN A 37 8.346 4.528 6.838 1.00 1.15 C ATOM 379 CD GLN A 37 8.400 5.993 7.229 1.00 1.62 C ATOM 380 OE1 GLN A 37 8.682 6.862 6.404 1.00 2.24 O ATOM 381 NE2 GLN A 37 8.146 6.276 8.495 1.00 2.28 N ATOM 382 HA GLN A 37 10.636 5.502 6.071 1.00 0.00 H ATOM 383 HB2 GLN A 37 9.569 2.784 6.771 1.00 0.00 H ATOM 384 HB3 GLN A 37 9.963 3.916 8.085 1.00 0.00 H ATOM 385 HG2 GLN A 37 8.063 4.454 5.788 1.00 0.00 H ATOM 386 HG3 GLN A 37 7.596 4.028 7.451 1.00 0.00 H ATOM 387 HE22 GLN A 37 7.911 5.513 9.161 1.00 0.00 H ATOM 388 HE21 GLN A 37 8.181 7.262 8.825 1.00 0.00 H ATOM 389 H GLN A 37 10.497 2.863 4.714 1.00 0.00 H ATOM 390 N ASN A 38 13.034 3.421 6.301 1.00 0.00 N ATOM 391 CA ASN A 38 14.366 3.137 6.872 1.00 0.00 C ATOM 392 C ASN A 38 15.243 4.376 6.894 1.00 0.00 C ATOM 393 O ASN A 38 15.328 5.094 5.902 1.00 0.00 O ATOM 394 CB ASN A 38 15.010 2.020 6.057 1.00 0.03 C ATOM 395 CG ASN A 38 16.377 1.650 6.556 1.00 0.88 C ATOM 396 OD1 ASN A 38 17.364 2.233 6.134 1.00 1.66 O ATOM 397 ND2 ASN A 38 16.441 0.675 7.448 1.00 1.27 N ATOM 398 HA ASN A 38 14.254 2.821 7.909 1.00 0.00 H ATOM 399 HB2 ASN A 38 14.370 1.139 6.107 1.00 0.00 H ATOM 400 HB3 ASN A 38 15.094 2.348 5.021 1.00 0.00 H ATOM 401 HD22 ASN A 38 15.569 0.211 7.775 1.00 0.00 H ATOM 402 HD21 ASN A 38 17.363 0.373 7.823 1.00 0.00 H ATOM 403 H ASN A 38 12.767 2.967 5.404 1.00 0.00 H ATOM 404 N SER A 39 15.892 4.619 8.029 1.00 0.00 N ATOM 405 CA SER A 39 16.762 5.790 8.204 1.00 0.00 C ATOM 406 C SER A 39 17.856 5.966 7.172 1.00 0.00 C ATOM 407 O SER A 39 18.055 7.073 6.660 1.00 0.00 O ATOM 408 CB SER A 39 17.382 5.732 9.599 1.00 0.02 C ATOM 409 OG SER A 39 16.373 5.601 10.589 1.00 1.29 O ATOM 410 HA SER A 39 16.115 6.657 8.068 1.00 0.00 H ATOM 411 HB2 SER A 39 17.945 6.648 9.780 1.00 0.00 H ATOM 412 HB3 SER A 39 18.055 4.876 9.657 1.00 0.00 H ATOM 413 HG SER A 39 16.794 5.565 11.484 1.00 0.00 H ATOM 414 H SER A 39 15.780 3.956 8.822 1.00 0.00 H ATOM 415 N ARG A 40 18.565 4.883 6.869 1.00 0.00 N ATOM 416 CA ARG A 40 19.644 4.926 5.885 1.00 0.00 C ATOM 417 C ARG A 40 19.071 5.182 4.492 1.00 0.00 C ATOM 418 O ARG A 40 19.623 5.963 3.720 1.00 0.00 O ATOM 419 CB ARG A 40 20.619 3.726 5.921 1.00 0.04 C ATOM 420 CG ARG A 40 20.105 2.426 6.520 1.00 0.70 C ATOM 421 CD ARG A 40 19.935 2.512 8.028 1.00 1.41 C ATOM 422 NE ARG A 40 21.137 2.992 8.703 1.00 2.12 N ATOM 423 CZ ARG A 40 21.174 3.330 9.991 1.00 3.08 C ATOM 424 NH1 ARG A 40 20.091 3.200 10.751 1.00 3.56 N ATOM 425 NH2 ARG A 40 22.296 3.794 10.524 1.00 3.96 N ATOM 426 HA ARG A 40 20.280 5.765 6.168 1.00 0.00 H ATOM 427 HB2 ARG A 40 20.919 3.517 4.894 1.00 0.00 H ATOM 428 HB3 ARG A 40 21.492 4.030 6.499 1.00 0.00 H ATOM 429 HG2 ARG A 40 19.140 2.191 6.071 1.00 0.00 H ATOM 430 HG3 ARG A 40 20.814 1.630 6.292 1.00 0.00 H ATOM 431 HD2 ARG A 40 19.693 1.520 8.409 1.00 0.00 H ATOM 432 HD3 ARG A 40 19.114 3.195 8.249 1.00 0.00 H ATOM 433 HE ARG A 40 22.013 3.075 8.148 1.00 0.00 H ATOM 434 HH12 ARG A 40 20.126 3.466 11.756 1.00 0.00 H ATOM 435 HH11 ARG A 40 19.209 2.833 10.341 1.00 0.00 H ATOM 436 HH22 ARG A 40 22.324 4.058 11.530 1.00 0.00 H ATOM 437 HH21 ARG A 40 23.148 3.894 9.936 1.00 0.00 H ATOM 438 H ARG A 40 18.346 3.984 7.344 1.00 0.00 H ATOM 439 N VAL A 41 17.960 4.517 4.183 1.00 0.00 N ATOM 440 CA VAL A 41 17.311 4.666 2.886 1.00 0.00 C ATOM 441 C VAL A 41 16.862 6.105 2.635 1.00 0.00 C ATOM 442 O VAL A 41 17.040 6.627 1.534 1.00 0.00 O ATOM 443 CB VAL A 41 16.098 3.725 2.765 1.00 0.03 C ATOM 444 CG1 VAL A 41 15.311 3.992 1.488 1.00 0.06 C ATOM 445 CG2 VAL A 41 16.566 2.286 2.809 1.00 0.10 C ATOM 446 HA VAL A 41 18.052 4.400 2.133 1.00 0.00 H ATOM 447 HB VAL A 41 15.430 3.914 3.606 1.00 0.00 H ATOM 448 HG11 VAL A 41 14.952 5.021 1.493 1.00 0.00 H ATOM 449 HG12 VAL A 41 15.958 3.836 0.625 1.00 0.00 H ATOM 450 HG13 VAL A 41 14.463 3.310 1.436 1.00 0.00 H ATOM 451 HG21 VAL A 41 17.252 2.103 1.982 1.00 0.00 H ATOM 452 HG22 VAL A 41 17.077 2.100 3.754 1.00 0.00 H ATOM 453 HG23 VAL A 41 15.705 1.623 2.723 1.00 0.00 H ATOM 454 H VAL A 41 17.544 3.874 4.886 1.00 0.00 H ATOM 455 N ARG A 42 16.289 6.739 3.654 1.00 0.00 N ATOM 456 CA ARG A 42 15.810 8.122 3.545 1.00 0.00 C ATOM 457 C ARG A 42 16.913 9.133 3.251 1.00 0.00 C ATOM 458 O ARG A 42 16.630 10.266 2.847 1.00 0.00 O ATOM 459 CB ARG A 42 15.092 8.491 4.850 1.00 0.05 C ATOM 460 CG ARG A 42 14.401 9.845 4.827 1.00 1.16 C ATOM 461 CD ARG A 42 13.323 9.906 3.761 1.00 1.46 C ATOM 462 NE ARG A 42 12.283 8.897 3.961 1.00 2.00 N ATOM 463 CZ ARG A 42 10.981 9.174 3.987 1.00 2.62 C ATOM 464 NH1 ARG A 42 10.565 10.431 3.904 1.00 2.86 N ATOM 465 NH2 ARG A 42 10.100 8.195 4.119 1.00 3.47 N ATOM 466 HA ARG A 42 15.132 8.167 2.692 1.00 0.00 H ATOM 467 HB2 ARG A 42 14.340 7.728 5.053 1.00 0.00 H ATOM 468 HB3 ARG A 42 15.828 8.497 5.654 1.00 0.00 H ATOM 469 HG2 ARG A 42 13.946 10.027 5.801 1.00 0.00 H ATOM 470 HG3 ARG A 42 15.143 10.617 4.624 1.00 0.00 H ATOM 471 HD2 ARG A 42 13.784 9.745 2.787 1.00 0.00 H ATOM 472 HD3 ARG A 42 12.862 10.894 3.785 1.00 0.00 H ATOM 473 HE ARG A 42 12.577 7.908 4.090 1.00 0.00 H ATOM 474 HH12 ARG A 42 9.547 10.644 3.925 1.00 0.00 H ATOM 475 HH11 ARG A 42 11.257 11.203 3.818 1.00 0.00 H ATOM 476 HH22 ARG A 42 9.083 8.410 4.139 1.00 0.00 H ATOM 477 HH21 ARG A 42 10.425 7.211 4.202 1.00 0.00 H ATOM 478 H ARG A 42 16.177 6.238 4.558 1.00 0.00 H ATOM 479 N GLN A 43 18.163 8.722 3.450 1.00 0.00 N ATOM 480 CA GLN A 43 19.303 9.599 3.202 1.00 0.00 C ATOM 481 C GLN A 43 19.651 9.680 1.718 1.00 0.00 C ATOM 482 O GLN A 43 20.325 10.618 1.279 1.00 0.00 O ATOM 483 CB GLN A 43 20.513 9.097 3.995 1.00 0.03 C ATOM 484 CG GLN A 43 21.720 10.018 3.931 1.00 1.21 C ATOM 485 CD GLN A 43 22.939 9.445 4.629 1.00 1.79 C ATOM 486 OE1 GLN A 43 23.762 10.185 5.166 1.00 2.41 O ATOM 487 NE2 GLN A 43 23.073 8.128 4.616 1.00 2.48 N ATOM 488 HA GLN A 43 19.031 10.603 3.528 1.00 0.00 H ATOM 489 HB2 GLN A 43 20.218 8.990 5.039 1.00 0.00 H ATOM 490 HB3 GLN A 43 20.803 8.124 3.599 1.00 0.00 H ATOM 491 HG2 GLN A 43 21.969 10.193 2.884 1.00 0.00 H ATOM 492 HG3 GLN A 43 21.461 10.965 4.405 1.00 0.00 H ATOM 493 HE22 GLN A 43 22.355 7.537 4.151 1.00 0.00 H ATOM 494 HE21 GLN A 43 23.897 7.685 5.071 1.00 0.00 H ATOM 495 H GLN A 43 18.331 7.754 3.790 1.00 0.00 H ATOM 496 N SER A 44 19.193 8.697 0.950 1.00 0.00 N ATOM 497 CA SER A 44 19.471 8.664 -0.477 1.00 0.00 C ATOM 498 C SER A 44 18.526 9.548 -1.272 1.00 0.00 C ATOM 499 O SER A 44 17.390 9.779 -0.843 1.00 0.00 O ATOM 500 CB SER A 44 19.419 7.233 -0.980 1.00 0.04 C ATOM 501 OG SER A 44 20.378 6.435 -0.308 1.00 0.95 O ATOM 502 HA SER A 44 20.474 9.064 -0.627 1.00 0.00 H ATOM 503 HB2 SER A 44 19.628 7.221 -2.050 1.00 0.00 H ATOM 504 HB3 SER A 44 18.424 6.826 -0.801 1.00 0.00 H ATOM 505 HG SER A 44 20.330 5.507 -0.648 1.00 0.00 H ATOM 506 H SER A 44 18.625 7.937 1.377 1.00 0.00 H ATOM 507 N PRO A 45 18.974 10.057 -2.441 1.00 0.00 N ATOM 508 CA PRO A 45 18.121 10.904 -3.262 1.00 0.00 C ATOM 509 C PRO A 45 16.835 10.162 -3.644 1.00 0.00 C ATOM 510 O PRO A 45 16.838 8.937 -3.804 1.00 0.00 O ATOM 511 CB PRO A 45 18.974 11.187 -4.502 1.00 0.00 C ATOM 512 CG PRO A 45 20.379 10.960 -4.062 1.00 0.02 C ATOM 513 CD PRO A 45 20.316 9.883 -3.016 1.00 0.01 C ATOM 514 HA PRO A 45 17.807 11.814 -2.751 1.00 0.00 H ATOM 515 HD3 PRO A 45 20.426 8.895 -3.464 1.00 0.00 H ATOM 516 HD2 PRO A 45 21.088 10.026 -2.260 1.00 0.00 H ATOM 517 HG3 PRO A 45 20.797 11.874 -3.640 1.00 0.00 H ATOM 518 HG2 PRO A 45 20.992 10.636 -4.903 1.00 0.00 H ATOM 519 HB2 PRO A 45 18.711 10.507 -5.312 1.00 0.00 H ATOM 520 HB3 PRO A 45 18.838 12.216 -4.835 1.00 0.00 H ATOM 521 N LEU A 46 15.750 10.913 -3.786 1.00 0.00 N ATOM 522 CA LEU A 46 14.464 10.344 -4.151 1.00 0.00 C ATOM 523 C LEU A 46 14.557 9.406 -5.367 1.00 0.00 C ATOM 524 O LEU A 46 14.076 8.270 -5.306 1.00 0.00 O ATOM 525 CB LEU A 46 13.474 11.466 -4.471 1.00 0.03 C ATOM 526 CG LEU A 46 13.129 12.395 -3.309 1.00 1.24 C ATOM 527 CD1 LEU A 46 12.336 13.590 -3.809 1.00 2.00 C ATOM 528 CD2 LEU A 46 12.337 11.649 -2.251 1.00 1.95 C ATOM 529 HA LEU A 46 14.124 9.757 -3.298 1.00 0.00 H ATOM 530 HB2 LEU A 46 13.901 12.072 -5.270 1.00 0.00 H ATOM 531 HB3 LEU A 46 12.549 11.007 -4.820 1.00 0.00 H ATOM 532 HG LEU A 46 14.058 12.750 -2.863 1.00 0.00 H ATOM 533 HD21 LEU A 46 11.414 11.271 -2.690 1.00 0.00 H ATOM 534 HD22 LEU A 46 12.930 10.815 -1.875 1.00 0.00 H ATOM 535 HD23 LEU A 46 12.100 12.327 -1.431 1.00 0.00 H ATOM 536 HD11 LEU A 46 12.930 14.138 -4.540 1.00 0.00 H ATOM 537 HD12 LEU A 46 11.414 13.243 -4.275 1.00 0.00 H ATOM 538 HD13 LEU A 46 12.097 14.243 -2.970 1.00 0.00 H ATOM 539 H LEU A 46 15.822 11.939 -3.631 1.00 0.00 H ATOM 540 N ALA A 47 15.168 9.881 -6.457 1.00 0.00 N ATOM 541 CA ALA A 47 15.315 9.085 -7.683 1.00 0.00 C ATOM 542 C ALA A 47 15.966 7.735 -7.429 1.00 0.00 C ATOM 543 O ALA A 47 15.614 6.732 -8.062 1.00 0.00 O ATOM 544 CB ALA A 47 16.112 9.861 -8.718 1.00 0.01 C ATOM 545 HA ALA A 47 14.311 8.891 -8.060 1.00 0.00 H ATOM 546 HB1 ALA A 47 15.592 10.789 -8.954 1.00 0.00 H ATOM 547 HB2 ALA A 47 17.100 10.088 -8.318 1.00 0.00 H ATOM 548 HB3 ALA A 47 16.214 9.260 -9.622 1.00 0.00 H ATOM 549 H ALA A 47 15.552 10.847 -6.436 1.00 0.00 H ATOM 550 N THR A 48 16.915 7.731 -6.493 1.00 0.00 N ATOM 551 CA THR A 48 17.672 6.528 -6.092 1.00 0.00 C ATOM 552 C THR A 48 16.740 5.527 -5.403 1.00 0.00 C ATOM 553 O THR A 48 16.798 4.331 -5.684 1.00 0.00 O ATOM 554 CB THR A 48 18.849 6.886 -5.166 1.00 0.02 C ATOM 555 OG1 THR A 48 19.664 7.892 -5.790 1.00 0.11 O ATOM 556 CG2 THR A 48 19.698 5.659 -4.870 1.00 0.13 C ATOM 557 HA THR A 48 18.084 6.073 -6.993 1.00 0.00 H ATOM 558 HB THR A 48 18.446 7.265 -4.227 1.00 0.00 H ATOM 559 HG1 THR A 48 20.420 8.120 -5.193 1.00 0.00 H ATOM 560 HG23 THR A 48 19.080 4.896 -4.397 1.00 0.00 H ATOM 561 HG21 THR A 48 20.108 5.269 -5.802 1.00 0.00 H ATOM 562 HG22 THR A 48 20.512 5.935 -4.200 1.00 0.00 H ATOM 563 H THR A 48 17.136 8.629 -6.017 1.00 0.00 H ATOM 564 N ARG A 49 15.885 6.030 -4.506 1.00 0.00 N ATOM 565 CA ARG A 49 14.920 5.195 -3.776 1.00 0.00 C ATOM 566 C ARG A 49 13.904 4.581 -4.774 1.00 0.00 C ATOM 567 O ARG A 49 13.604 3.387 -4.702 1.00 0.00 O ATOM 568 CB ARG A 49 14.149 6.026 -2.744 1.00 0.04 C ATOM 569 CG ARG A 49 15.010 6.962 -1.916 1.00 0.59 C ATOM 570 CD ARG A 49 14.157 7.805 -0.982 1.00 0.63 C ATOM 571 NE ARG A 49 14.878 8.977 -0.494 1.00 1.10 N ATOM 572 CZ ARG A 49 14.311 10.001 0.138 1.00 1.25 C ATOM 573 NH1 ARG A 49 13.015 9.983 0.429 1.00 1.08 N ATOM 574 NH2 ARG A 49 15.047 11.049 0.474 1.00 2.30 N ATOM 575 HA ARG A 49 15.472 4.409 -3.262 1.00 0.00 H ATOM 576 HB2 ARG A 49 13.408 6.625 -3.274 1.00 0.00 H ATOM 577 HB3 ARG A 49 13.642 5.340 -2.065 1.00 0.00 H ATOM 578 HG2 ARG A 49 15.711 6.373 -1.325 1.00 0.00 H ATOM 579 HG3 ARG A 49 15.565 7.621 -2.584 1.00 0.00 H ATOM 580 HD2 ARG A 49 13.859 7.195 -0.130 1.00 0.00 H ATOM 581 HD3 ARG A 49 13.268 8.136 -1.519 1.00 0.00 H ATOM 582 HE ARG A 49 15.905 9.014 -0.651 1.00 0.00 H ATOM 583 HH12 ARG A 49 12.582 10.789 0.923 1.00 0.00 H ATOM 584 HH11 ARG A 49 12.434 9.163 0.162 1.00 0.00 H ATOM 585 HH22 ARG A 49 14.611 11.854 0.968 1.00 0.00 H ATOM 586 HH21 ARG A 49 16.061 11.068 0.244 1.00 0.00 H ATOM 587 H ARG A 49 15.904 7.053 -4.317 1.00 0.00 H ATOM 588 N ARG A 50 13.385 5.393 -5.694 1.00 0.00 N ATOM 589 CA ARG A 50 12.423 4.896 -6.678 1.00 0.00 C ATOM 590 C ARG A 50 13.081 3.841 -7.584 1.00 0.00 C ATOM 591 O ARG A 50 12.506 2.779 -7.824 1.00 0.00 O ATOM 592 CB ARG A 50 11.843 6.036 -7.513 1.00 0.06 C ATOM 593 CG ARG A 50 11.249 7.154 -6.674 1.00 1.20 C ATOM 594 CD ARG A 50 10.084 7.830 -7.378 1.00 1.36 C ATOM 595 NE ARG A 50 10.433 8.309 -8.715 1.00 1.99 N ATOM 596 CZ ARG A 50 9.574 8.939 -9.516 1.00 2.57 C ATOM 597 NH1 ARG A 50 8.332 9.181 -9.104 1.00 2.76 N ATOM 598 NH2 ARG A 50 9.950 9.318 -10.733 1.00 3.51 N ATOM 599 HA ARG A 50 11.600 4.429 -6.138 1.00 0.00 H ATOM 600 HB2 ARG A 50 12.639 6.452 -8.131 1.00 0.00 H ATOM 601 HB3 ARG A 50 11.060 5.632 -8.155 1.00 0.00 H ATOM 602 HG2 ARG A 50 10.898 6.738 -5.730 1.00 0.00 H ATOM 603 HG3 ARG A 50 12.022 7.897 -6.477 1.00 0.00 H ATOM 604 HD2 ARG A 50 9.758 8.679 -6.777 1.00 0.00 H ATOM 605 HD3 ARG A 50 9.267 7.114 -7.466 1.00 0.00 H ATOM 606 HE ARG A 50 11.402 8.150 -9.059 1.00 0.00 H ATOM 607 HH12 ARG A 50 7.663 9.673 -9.730 1.00 0.00 H ATOM 608 HH11 ARG A 50 8.030 8.878 -8.156 1.00 0.00 H ATOM 609 HH22 ARG A 50 9.277 9.809 -11.356 1.00 0.00 H ATOM 610 HH21 ARG A 50 10.917 9.123 -11.063 1.00 0.00 H ATOM 611 H ARG A 50 13.668 6.394 -5.713 1.00 0.00 H ATOM 612 N ALA A 51 14.284 4.148 -8.080 1.00 0.00 N ATOM 613 CA ALA A 51 15.021 3.233 -8.959 1.00 0.00 C ATOM 614 C ALA A 51 15.344 1.922 -8.253 1.00 0.00 C ATOM 615 O ALA A 51 15.297 0.855 -8.873 1.00 0.00 O ATOM 616 CB ALA A 51 16.302 3.891 -9.446 1.00 0.01 C ATOM 617 HA ALA A 51 14.384 3.007 -9.814 1.00 0.00 H ATOM 618 HB1 ALA A 51 16.056 4.797 -9.999 1.00 0.00 H ATOM 619 HB2 ALA A 51 16.927 4.145 -8.590 1.00 0.00 H ATOM 620 HB3 ALA A 51 16.839 3.201 -10.097 1.00 0.00 H ATOM 621 H ALA A 51 14.711 5.064 -7.835 1.00 0.00 H ATOM 622 N PHE A 52 15.673 2.000 -6.955 1.00 0.00 N ATOM 623 CA PHE A 52 15.993 0.787 -6.195 1.00 0.00 C ATOM 624 C PHE A 52 14.749 -0.112 -6.201 1.00 0.00 C ATOM 625 O PHE A 52 14.844 -1.311 -6.465 1.00 0.00 O ATOM 626 CB PHE A 52 16.514 1.029 -4.788 1.00 0.05 C ATOM 627 CG PHE A 52 17.656 0.093 -4.495 1.00 0.37 C ATOM 628 CD1 PHE A 52 18.943 0.424 -4.893 1.00 0.60 C ATOM 629 CD2 PHE A 52 17.449 -1.130 -3.867 1.00 0.62 C ATOM 630 CE1 PHE A 52 19.997 -0.437 -4.672 1.00 0.89 C ATOM 631 CE2 PHE A 52 18.504 -1.991 -3.640 1.00 0.89 C ATOM 632 CZ PHE A 52 19.778 -1.645 -4.043 1.00 0.99 C ATOM 633 HA PHE A 52 16.832 0.297 -6.689 1.00 0.00 H ATOM 634 HB2 PHE A 52 16.860 2.059 -4.703 1.00 0.00 H ATOM 635 HB3 PHE A 52 15.712 0.856 -4.071 1.00 0.00 H ATOM 636 HD2 PHE A 52 16.445 -1.412 -3.551 1.00 0.00 H ATOM 637 HE2 PHE A 52 18.331 -2.945 -3.142 1.00 0.00 H ATOM 638 HZ PHE A 52 20.610 -2.326 -3.864 1.00 0.00 H ATOM 639 HE1 PHE A 52 21.002 -0.164 -4.994 1.00 0.00 H ATOM 640 HD1 PHE A 52 19.124 1.378 -5.388 1.00 0.00 H ATOM 641 H PHE A 52 15.701 2.927 -6.484 1.00 0.00 H ATOM 642 N LEU A 53 13.585 0.473 -5.914 1.00 0.00 N ATOM 643 CA LEU A 53 12.320 -0.273 -5.894 1.00 0.00 C ATOM 644 C LEU A 53 11.991 -0.850 -7.289 1.00 0.00 C ATOM 645 O LEU A 53 11.458 -1.964 -7.395 1.00 0.00 O ATOM 646 CB LEU A 53 11.170 0.621 -5.431 1.00 0.02 C ATOM 647 CG LEU A 53 11.218 1.048 -3.965 1.00 0.55 C ATOM 648 CD1 LEU A 53 10.051 1.967 -3.653 1.00 1.25 C ATOM 649 CD2 LEU A 53 11.198 -0.170 -3.055 1.00 1.14 C ATOM 650 HA LEU A 53 12.439 -1.097 -5.191 1.00 0.00 H ATOM 651 HB2 LEU A 53 11.177 1.522 -6.044 1.00 0.00 H ATOM 652 HB3 LEU A 53 10.238 0.080 -5.593 1.00 0.00 H ATOM 653 HG LEU A 53 12.147 1.590 -3.787 1.00 0.00 H ATOM 654 HD21 LEU A 53 10.284 -0.737 -3.230 1.00 0.00 H ATOM 655 HD22 LEU A 53 12.063 -0.797 -3.270 1.00 0.00 H ATOM 656 HD23 LEU A 53 11.233 0.154 -2.015 1.00 0.00 H ATOM 657 HD11 LEU A 53 10.108 2.852 -4.287 1.00 0.00 H ATOM 658 HD12 LEU A 53 9.115 1.441 -3.843 1.00 0.00 H ATOM 659 HD13 LEU A 53 10.095 2.265 -2.606 1.00 0.00 H ATOM 660 H LEU A 53 13.573 1.490 -5.697 1.00 0.00 H ATOM 661 N LYS A 54 12.304 -0.099 -8.347 1.00 0.00 N ATOM 662 CA LYS A 54 12.044 -0.556 -9.707 1.00 0.00 C ATOM 663 C LYS A 54 12.908 -1.803 -10.005 1.00 0.00 C ATOM 664 O LYS A 54 12.415 -2.767 -10.591 1.00 0.00 O ATOM 665 CB LYS A 54 12.350 0.545 -10.734 1.00 0.04 C ATOM 666 CG LYS A 54 11.348 1.692 -10.736 1.00 1.04 C ATOM 667 CD LYS A 54 9.958 1.226 -11.147 1.00 1.51 C ATOM 668 CE LYS A 54 9.899 0.828 -12.614 1.00 1.91 C ATOM 669 NZ LYS A 54 9.917 2.009 -13.516 1.00 2.46 N ATOM 670 HA LYS A 54 10.987 -0.808 -9.788 1.00 0.00 H ATOM 671 HB2 LYS A 54 13.337 0.953 -10.515 1.00 0.00 H ATOM 672 HB3 LYS A 54 12.357 0.095 -11.727 1.00 0.00 H ATOM 673 HG2 LYS A 54 11.296 2.118 -9.734 1.00 0.00 H ATOM 674 HG3 LYS A 54 11.686 2.455 -11.437 1.00 0.00 H ATOM 675 HD2 LYS A 54 9.681 0.366 -10.538 1.00 0.00 H ATOM 676 HD3 LYS A 54 9.250 2.036 -10.973 1.00 0.00 H ATOM 677 HE2 LYS A 54 8.982 0.266 -12.789 1.00 0.00 H ATOM 678 HE3 LYS A 54 10.759 0.198 -12.842 1.00 0.00 H ATOM 679 HZ1 LYS A 54 9.096 2.613 -13.311 1.00 0.00 H ATOM 680 HZ2 LYS A 54 10.793 2.548 -13.361 1.00 0.00 H ATOM 681 HZ3 LYS A 54 9.875 1.689 -14.505 1.00 0.00 H ATOM 682 H LYS A 54 12.743 0.832 -8.198 1.00 0.00 H ATOM 683 N LYS A 55 14.183 -1.788 -9.603 1.00 0.00 N ATOM 684 CA LYS A 55 15.078 -2.938 -9.846 1.00 0.00 C ATOM 685 C LYS A 55 14.634 -4.162 -9.048 1.00 0.00 C ATOM 686 O LYS A 55 14.998 -5.291 -9.374 1.00 0.00 O ATOM 687 CB LYS A 55 16.498 -2.525 -9.431 1.00 0.04 C ATOM 688 CG LYS A 55 17.530 -3.641 -9.454 1.00 1.16 C ATOM 689 CD LYS A 55 18.820 -3.202 -8.779 1.00 1.85 C ATOM 690 CE LYS A 55 19.879 -4.293 -8.807 1.00 2.58 C ATOM 691 NZ LYS A 55 21.111 -3.887 -8.075 1.00 3.20 N ATOM 692 HA LYS A 55 15.047 -3.209 -10.901 1.00 0.00 H ATOM 693 HB2 LYS A 55 16.833 -1.741 -10.110 1.00 0.00 H ATOM 694 HB3 LYS A 55 16.451 -2.129 -8.416 1.00 0.00 H ATOM 695 HG2 LYS A 55 17.130 -4.508 -8.929 1.00 0.00 H ATOM 696 HG3 LYS A 55 17.742 -3.910 -10.489 1.00 0.00 H ATOM 697 HD2 LYS A 55 19.206 -2.323 -9.296 1.00 0.00 H ATOM 698 HD3 LYS A 55 18.605 -2.947 -7.741 1.00 0.00 H ATOM 699 HE2 LYS A 55 20.139 -4.507 -9.844 1.00 0.00 H ATOM 700 HE3 LYS A 55 19.473 -5.192 -8.343 1.00 0.00 H ATOM 701 HZ1 LYS A 55 21.509 -3.033 -8.516 1.00 0.00 H ATOM 702 HZ2 LYS A 55 20.873 -3.687 -7.082 1.00 0.00 H ATOM 703 HZ3 LYS A 55 21.808 -4.658 -8.118 1.00 0.00 H ATOM 704 H LYS A 55 14.552 -0.950 -9.109 1.00 0.00 H ATOM 705 N LYS A 56 13.843 -3.918 -8.005 1.00 0.00 N ATOM 706 CA LYS A 56 13.306 -4.971 -7.145 1.00 0.00 C ATOM 707 C LYS A 56 12.035 -5.573 -7.798 1.00 0.00 C ATOM 708 O LYS A 56 11.497 -6.574 -7.308 1.00 0.00 O ATOM 709 CB LYS A 56 12.996 -4.389 -5.758 1.00 0.05 C ATOM 710 CG LYS A 56 12.442 -5.384 -4.746 1.00 0.97 C ATOM 711 CD LYS A 56 13.290 -6.643 -4.656 1.00 1.62 C ATOM 712 CE LYS A 56 13.163 -7.305 -3.295 1.00 2.03 C ATOM 713 NZ LYS A 56 11.757 -7.645 -2.954 1.00 2.62 N ATOM 714 HA LYS A 56 14.040 -5.768 -7.026 1.00 0.00 H ATOM 715 HB2 LYS A 56 13.918 -3.973 -5.353 1.00 0.00 H ATOM 716 HB3 LYS A 56 12.264 -3.591 -5.883 1.00 0.00 H ATOM 717 HG2 LYS A 56 12.413 -4.909 -3.765 1.00 0.00 H ATOM 718 HG3 LYS A 56 11.431 -5.662 -5.044 1.00 0.00 H ATOM 719 HD2 LYS A 56 12.964 -7.345 -5.423 1.00 0.00 H ATOM 720 HD3 LYS A 56 14.334 -6.380 -4.826 1.00 0.00 H ATOM 721 HE2 LYS A 56 13.551 -6.624 -2.538 1.00 0.00 H ATOM 722 HE3 LYS A 56 13.754 -8.221 -3.295 1.00 0.00 H ATOM 723 HZ1 LYS A 56 11.185 -6.777 -2.942 1.00 0.00 H ATOM 724 HZ2 LYS A 56 11.378 -8.302 -3.666 1.00 0.00 H ATOM 725 HZ3 LYS A 56 11.728 -8.094 -2.016 1.00 0.00 H ATOM 726 H LYS A 56 13.595 -2.931 -7.792 1.00 0.00 H ATOM 727 N GLY A 57 11.570 -4.954 -8.883 1.00 0.00 N ATOM 728 CA GLY A 57 10.386 -5.444 -9.573 1.00 0.00 C ATOM 729 C GLY A 57 9.079 -4.713 -9.350 1.00 0.00 C ATOM 730 O GLY A 57 8.049 -5.154 -9.862 1.00 0.00 O ATOM 731 HA3 GLY A 57 10.236 -6.479 -9.264 1.00 0.00 H ATOM 732 HA2 GLY A 57 10.597 -5.412 -10.642 1.00 0.00 H ATOM 733 H GLY A 57 12.060 -4.109 -9.241 1.00 0.00 H ATOM 734 N LEU A 58 9.090 -3.615 -8.602 1.00 0.00 N ATOM 735 CA LEU A 58 7.858 -2.875 -8.376 1.00 0.00 C ATOM 736 C LEU A 58 7.637 -1.921 -9.577 1.00 0.00 C ATOM 737 O LEU A 58 8.592 -1.470 -10.213 1.00 0.00 O ATOM 738 CB LEU A 58 7.907 -2.072 -7.070 1.00 0.02 C ATOM 739 CG LEU A 58 7.818 -2.889 -5.776 1.00 0.31 C ATOM 740 CD1 LEU A 58 9.117 -3.630 -5.501 1.00 1.28 C ATOM 741 CD2 LEU A 58 7.460 -1.986 -4.607 1.00 1.24 C ATOM 742 HA LEU A 58 7.033 -3.582 -8.288 1.00 0.00 H ATOM 743 HB2 LEU A 58 8.847 -1.520 -7.052 1.00 0.00 H ATOM 744 HB3 LEU A 58 7.074 -1.369 -7.079 1.00 0.00 H ATOM 745 HG LEU A 58 7.031 -3.633 -5.899 1.00 0.00 H ATOM 746 HD21 LEU A 58 8.227 -1.220 -4.493 1.00 0.00 H ATOM 747 HD22 LEU A 58 6.497 -1.512 -4.797 1.00 0.00 H ATOM 748 HD23 LEU A 58 7.400 -2.580 -3.695 1.00 0.00 H ATOM 749 HD11 LEU A 58 9.328 -4.309 -6.327 1.00 0.00 H ATOM 750 HD12 LEU A 58 9.930 -2.911 -5.403 1.00 0.00 H ATOM 751 HD13 LEU A 58 9.020 -4.199 -4.577 1.00 0.00 H ATOM 752 H LEU A 58 9.980 -3.284 -8.178 1.00 0.00 H ATOM 753 N THR A 59 6.383 -1.624 -9.882 1.00 0.00 N ATOM 754 CA THR A 59 6.073 -0.729 -10.983 1.00 0.00 C ATOM 755 C THR A 59 5.926 0.682 -10.359 1.00 0.00 C ATOM 756 O THR A 59 5.822 0.815 -9.134 1.00 0.00 O ATOM 757 CB THR A 59 4.772 -1.156 -11.692 1.00 0.03 C ATOM 758 OG1 THR A 59 4.767 -2.580 -11.856 1.00 1.09 O ATOM 759 CG2 THR A 59 4.635 -0.493 -13.053 1.00 1.12 C ATOM 760 HA THR A 59 6.857 -0.748 -11.740 1.00 0.00 H ATOM 761 HB THR A 59 3.930 -0.841 -11.075 1.00 0.00 H ATOM 762 HG1 THR A 59 4.818 -3.014 -10.967 1.00 0.00 H ATOM 763 HG23 THR A 59 4.639 0.590 -12.930 1.00 0.00 H ATOM 764 HG21 THR A 59 5.470 -0.791 -13.687 1.00 0.00 H ATOM 765 HG22 THR A 59 3.698 -0.804 -13.515 1.00 0.00 H ATOM 766 H THR A 59 5.609 -2.038 -9.325 1.00 0.00 H ATOM 767 N ASP A 60 5.919 1.721 -11.191 1.00 0.00 N ATOM 768 CA ASP A 60 5.776 3.095 -10.694 1.00 0.00 C ATOM 769 C ASP A 60 4.452 3.247 -9.916 1.00 0.00 C ATOM 770 O ASP A 60 4.387 3.976 -8.938 1.00 0.00 O ATOM 771 CB ASP A 60 5.822 4.106 -11.840 1.00 0.03 C ATOM 772 CG ASP A 60 7.227 4.366 -12.343 1.00 1.35 C ATOM 773 OD1 ASP A 60 7.754 3.537 -13.117 1.00 2.18 O ATOM 774 OD2 ASP A 60 7.804 5.410 -11.985 1.00 1.89 O ATOM 775 HA ASP A 60 6.613 3.297 -10.025 1.00 0.00 H ATOM 776 HB2 ASP A 60 5.222 3.723 -12.666 1.00 0.00 H ATOM 777 HB3 ASP A 60 5.398 5.047 -11.491 1.00 0.00 H ATOM 778 H ASP A 60 6.017 1.556 -12.213 1.00 0.00 H ATOM 779 N GLU A 61 3.411 2.549 -10.372 1.00 0.00 N ATOM 780 CA GLU A 61 2.090 2.586 -9.735 1.00 0.00 C ATOM 781 C GLU A 61 2.209 2.075 -8.284 1.00 0.00 C ATOM 782 O GLU A 61 1.664 2.669 -7.350 1.00 0.00 O ATOM 783 CB GLU A 61 1.114 1.715 -10.538 1.00 0.03 C ATOM 784 CG GLU A 61 -0.313 2.246 -10.602 1.00 1.28 C ATOM 785 CD GLU A 61 -1.017 2.247 -9.263 1.00 1.80 C ATOM 786 OE1 GLU A 61 -1.395 1.156 -8.785 1.00 2.33 O ATOM 787 OE2 GLU A 61 -1.204 3.337 -8.683 1.00 2.34 O ATOM 788 HA GLU A 61 1.712 3.608 -9.716 1.00 0.00 H ATOM 789 HB2 GLU A 61 1.492 1.633 -11.557 1.00 0.00 H ATOM 790 HB3 GLU A 61 1.088 0.726 -10.081 1.00 0.00 H ATOM 791 HG2 GLU A 61 -0.284 3.269 -10.978 1.00 0.00 H ATOM 792 HG3 GLU A 61 -0.883 1.623 -11.291 1.00 0.00 H ATOM 793 H GLU A 61 3.541 1.953 -11.215 1.00 0.00 H ATOM 794 N GLU A 62 2.931 0.969 -8.116 1.00 0.00 N ATOM 795 CA GLU A 62 3.147 0.350 -6.797 1.00 0.00 C ATOM 796 C GLU A 62 4.058 1.210 -5.913 1.00 0.00 C ATOM 797 O GLU A 62 3.849 1.314 -4.702 1.00 0.00 O ATOM 798 CB GLU A 62 3.776 -1.044 -6.917 1.00 0.04 C ATOM 799 CG GLU A 62 2.860 -2.108 -7.491 1.00 0.47 C ATOM 800 CD GLU A 62 2.900 -2.176 -8.999 1.00 1.11 C ATOM 801 OE1 GLU A 62 2.143 -1.435 -9.653 1.00 1.99 O ATOM 802 OE2 GLU A 62 3.679 -2.986 -9.537 1.00 1.65 O ATOM 803 HA GLU A 62 2.161 0.267 -6.340 1.00 0.00 H ATOM 804 HB2 GLU A 62 4.652 -0.967 -7.561 1.00 0.00 H ATOM 805 HB3 GLU A 62 4.085 -1.363 -5.922 1.00 0.00 H ATOM 806 HG2 GLU A 62 3.161 -3.077 -7.092 1.00 0.00 H ATOM 807 HG3 GLU A 62 1.838 -1.890 -7.181 1.00 0.00 H ATOM 808 H GLU A 62 3.361 0.523 -8.952 1.00 0.00 H ATOM 809 N ILE A 63 5.067 1.826 -6.528 1.00 0.00 N ATOM 810 CA ILE A 63 6.010 2.688 -5.805 1.00 0.00 C ATOM 811 C ILE A 63 5.260 3.932 -5.295 1.00 0.00 C ATOM 812 O ILE A 63 5.462 4.355 -4.158 1.00 0.00 O ATOM 813 CB ILE A 63 7.190 3.127 -6.697 1.00 0.02 C ATOM 814 CG1 ILE A 63 8.018 1.913 -7.112 1.00 0.04 C ATOM 815 CG2 ILE A 63 8.064 4.148 -5.974 1.00 0.06 C ATOM 816 CD1 ILE A 63 9.190 2.257 -8.001 1.00 0.07 C ATOM 817 HA ILE A 63 6.421 2.118 -4.972 1.00 0.00 H ATOM 818 HB ILE A 63 6.788 3.599 -7.593 1.00 0.00 H ATOM 819 HG12 ILE A 63 8.398 1.430 -6.212 1.00 0.00 H ATOM 820 HG13 ILE A 63 7.370 1.220 -7.648 1.00 0.00 H ATOM 821 HD11 ILE A 63 8.826 2.731 -8.913 1.00 0.00 H ATOM 822 HD12 ILE A 63 9.855 2.941 -7.475 1.00 0.00 H ATOM 823 HD13 ILE A 63 9.731 1.346 -8.255 1.00 0.00 H ATOM 824 HG21 ILE A 63 7.466 5.024 -5.724 1.00 0.00 H ATOM 825 HG22 ILE A 63 8.459 3.704 -5.060 1.00 0.00 H ATOM 826 HG23 ILE A 63 8.889 4.442 -6.623 1.00 0.00 H ATOM 827 H ILE A 63 5.190 1.692 -7.552 1.00 0.00 H ATOM 828 N ASP A 64 4.399 4.506 -6.142 1.00 0.00 N ATOM 829 CA ASP A 64 3.612 5.693 -5.776 1.00 0.00 C ATOM 830 C ASP A 64 2.767 5.325 -4.543 1.00 0.00 C ATOM 831 O ASP A 64 2.707 6.091 -3.588 1.00 0.00 O ATOM 832 CB ASP A 64 2.710 6.142 -6.928 1.00 0.02 C ATOM 833 CG ASP A 64 2.078 7.494 -6.669 1.00 0.76 C ATOM 834 OD1 ASP A 64 2.697 8.522 -7.027 1.00 1.09 O ATOM 835 OD2 ASP A 64 0.966 7.545 -6.107 1.00 1.32 O ATOM 836 HA ASP A 64 4.279 6.526 -5.554 1.00 0.00 H ATOM 837 HB2 ASP A 64 3.307 6.202 -7.838 1.00 0.00 H ATOM 838 HB3 ASP A 64 1.919 5.405 -7.062 1.00 0.00 H ATOM 839 H ASP A 64 4.282 4.099 -7.092 1.00 0.00 H ATOM 840 N MET A 65 2.125 4.149 -4.579 1.00 0.00 N ATOM 841 CA MET A 65 1.289 3.665 -3.459 1.00 0.00 C ATOM 842 C MET A 65 2.144 3.502 -2.178 1.00 0.00 C ATOM 843 O MET A 65 1.686 3.820 -1.075 1.00 0.00 O ATOM 844 CB MET A 65 0.632 2.332 -3.823 1.00 0.07 C ATOM 845 CG MET A 65 -0.295 1.789 -2.746 1.00 1.15 C ATOM 846 SD MET A 65 -1.661 2.905 -2.370 1.00 1.82 S ATOM 847 CE MET A 65 -2.495 2.977 -3.954 1.00 2.28 C ATOM 848 HA MET A 65 0.509 4.402 -3.268 1.00 0.00 H ATOM 849 HB2 MET A 65 0.053 2.472 -4.736 1.00 0.00 H ATOM 850 HB3 MET A 65 1.418 1.599 -4.002 1.00 0.00 H ATOM 851 HG2 MET A 65 0.284 1.628 -1.837 1.00 0.00 H ATOM 852 HG3 MET A 65 -0.705 0.838 -3.087 1.00 0.00 H ATOM 853 HE1 MET A 65 -1.810 3.367 -4.707 1.00 0.00 H ATOM 854 HE2 MET A 65 -2.818 1.976 -4.239 1.00 0.00 H ATOM 855 HE3 MET A 65 -3.363 3.632 -3.877 1.00 0.00 H ATOM 856 H MET A 65 2.218 3.554 -5.427 1.00 0.00 H ATOM 857 N ALA A 66 3.376 3.012 -2.331 1.00 0.00 N ATOM 858 CA ALA A 66 4.289 2.826 -1.191 1.00 0.00 C ATOM 859 C ALA A 66 4.581 4.218 -0.575 1.00 0.00 C ATOM 860 O ALA A 66 4.496 4.391 0.649 1.00 0.00 O ATOM 861 CB ALA A 66 5.576 2.145 -1.633 1.00 0.00 C ATOM 862 HA ALA A 66 3.826 2.181 -0.445 1.00 0.00 H ATOM 863 HB1 ALA A 66 5.342 1.169 -2.058 1.00 0.00 H ATOM 864 HB2 ALA A 66 6.072 2.760 -2.384 1.00 0.00 H ATOM 865 HB3 ALA A 66 6.233 2.019 -0.772 1.00 0.00 H ATOM 866 H ALA A 66 3.701 2.754 -3.285 1.00 0.00 H ATOM 867 N PHE A 67 4.921 5.201 -1.419 1.00 0.00 N ATOM 868 CA PHE A 67 5.206 6.548 -0.922 1.00 0.00 C ATOM 869 C PHE A 67 3.953 7.122 -0.242 1.00 0.00 C ATOM 870 O PHE A 67 4.049 7.753 0.808 1.00 0.00 O ATOM 871 CB PHE A 67 5.669 7.465 -2.059 1.00 0.02 C ATOM 872 CG PHE A 67 6.042 8.844 -1.593 1.00 0.69 C ATOM 873 CD1 PHE A 67 7.159 9.042 -0.797 1.00 0.79 C ATOM 874 CD2 PHE A 67 5.273 9.942 -1.946 1.00 1.48 C ATOM 875 CE1 PHE A 67 7.501 10.307 -0.363 1.00 1.35 C ATOM 876 CE2 PHE A 67 5.612 11.210 -1.514 1.00 2.10 C ATOM 877 CZ PHE A 67 6.726 11.393 -0.721 1.00 1.97 C ATOM 878 HA PHE A 67 6.014 6.489 -0.193 1.00 0.00 H ATOM 879 HB2 PHE A 67 6.539 7.013 -2.536 1.00 0.00 H ATOM 880 HB3 PHE A 67 4.861 7.551 -2.786 1.00 0.00 H ATOM 881 HD2 PHE A 67 4.391 9.804 -2.571 1.00 0.00 H ATOM 882 HE2 PHE A 67 5.000 12.065 -1.800 1.00 0.00 H ATOM 883 HZ PHE A 67 6.994 12.392 -0.378 1.00 0.00 H ATOM 884 HE1 PHE A 67 8.383 10.449 0.262 1.00 0.00 H ATOM 885 HD1 PHE A 67 7.774 8.189 -0.510 1.00 0.00 H ATOM 886 H PHE A 67 4.983 5.005 -2.438 1.00 0.00 H ATOM 887 N GLN A 68 2.787 6.895 -0.843 1.00 0.00 N ATOM 888 CA GLN A 68 1.539 7.392 -0.288 1.00 0.00 C ATOM 889 C GLN A 68 1.276 6.880 1.128 1.00 0.00 C ATOM 890 O GLN A 68 0.769 7.616 1.982 1.00 0.00 O ATOM 891 CB GLN A 68 0.380 6.989 -1.206 1.00 0.03 C ATOM 892 CG GLN A 68 -0.910 7.754 -0.957 1.00 1.08 C ATOM 893 CD GLN A 68 -0.801 9.217 -1.341 1.00 1.66 C ATOM 894 OE1 GLN A 68 -0.436 10.065 -0.524 1.00 2.38 O ATOM 895 NE2 GLN A 68 -1.111 9.525 -2.588 1.00 2.32 N ATOM 896 HA GLN A 68 1.620 8.477 -0.225 1.00 0.00 H ATOM 897 HB2 GLN A 68 0.686 7.161 -2.238 1.00 0.00 H ATOM 898 HB3 GLN A 68 0.181 5.927 -1.060 1.00 0.00 H ATOM 899 HG2 GLN A 68 -1.707 7.297 -1.544 1.00 0.00 H ATOM 900 HG3 GLN A 68 -1.157 7.688 0.103 1.00 0.00 H ATOM 901 HE22 GLN A 68 -1.415 8.780 -3.247 1.00 0.00 H ATOM 902 HE21 GLN A 68 -1.051 10.512 -2.910 1.00 0.00 H ATOM 903 H GLN A 68 2.769 6.350 -1.729 1.00 0.00 H ATOM 904 N GLN A 69 1.623 5.620 1.370 1.00 0.00 N ATOM 905 CA GLN A 69 1.409 5.014 2.682 1.00 0.00 C ATOM 906 C GLN A 69 2.560 5.101 3.661 1.00 0.00 C ATOM 907 O GLN A 69 2.438 4.635 4.798 1.00 0.00 O ATOM 908 CB GLN A 69 1.024 3.545 2.508 1.00 0.03 C ATOM 909 CG GLN A 69 -0.441 3.254 2.805 1.00 1.01 C ATOM 910 CD GLN A 69 -1.391 4.047 1.932 1.00 1.49 C ATOM 911 OE1 GLN A 69 -1.795 5.154 2.282 1.00 2.11 O ATOM 912 NE2 GLN A 69 -1.759 3.489 0.793 1.00 2.22 N ATOM 913 HA GLN A 69 0.611 5.609 3.127 1.00 0.00 H ATOM 914 HB2 GLN A 69 1.230 3.255 1.478 1.00 0.00 H ATOM 915 HB3 GLN A 69 1.637 2.947 3.182 1.00 0.00 H ATOM 916 HG2 GLN A 69 -0.624 2.192 2.643 1.00 0.00 H ATOM 917 HG3 GLN A 69 -0.640 3.500 3.848 1.00 0.00 H ATOM 918 HE22 GLN A 69 -1.395 2.550 0.532 1.00 0.00 H ATOM 919 HE21 GLN A 69 -2.413 3.988 0.157 1.00 0.00 H ATOM 920 H GLN A 69 2.055 5.055 0.611 1.00 0.00 H ATOM 921 N SER A 70 3.666 5.695 3.225 1.00 0.00 N ATOM 922 CA SER A 70 4.876 5.843 4.044 1.00 0.00 C ATOM 923 C SER A 70 4.819 6.858 5.154 1.00 0.00 C ATOM 924 O SER A 70 5.677 6.869 6.046 1.00 0.00 O ATOM 925 CB SER A 70 6.081 6.135 3.146 1.00 0.02 C ATOM 926 OG SER A 70 5.970 7.402 2.518 1.00 1.27 O ATOM 927 HA SER A 70 4.970 4.884 4.554 1.00 0.00 H ATOM 928 HB2 SER A 70 6.145 5.364 2.378 1.00 0.00 H ATOM 929 HB3 SER A 70 6.987 6.119 3.752 1.00 0.00 H ATOM 930 HG SER A 70 5.152 7.422 1.960 1.00 0.00 H ATOM 931 H SER A 70 3.675 6.074 2.256 1.00 0.00 H ATOM 932 N GLY A 71 3.818 7.720 5.115 1.00 0.04 N ATOM 933 CA GLY A 71 3.600 8.637 6.212 1.00 0.08 C ATOM 934 C GLY A 71 2.672 8.035 7.242 1.00 0.99 C ATOM 935 O GLY A 71 3.003 7.038 7.886 1.00 1.78 O ATOM 936 HA3 GLY A 71 3.158 9.556 5.827 1.00 0.00 H ATOM 937 HA2 GLY A 71 4.556 8.865 6.683 1.00 0.00 H ATOM 938 H GLY A 71 3.184 7.739 4.291 1.00 0.00 H ATOM 939 N THR A 72 1.511 8.634 7.401 1.00 1.70 N ATOM 940 CA THR A 72 0.474 8.076 8.243 1.00 2.54 C ATOM 941 C THR A 72 -0.888 8.444 7.674 1.00 2.86 C ATOM 942 O THR A 72 -1.510 9.423 8.092 1.00 3.42 O ATOM 943 CB THR A 72 0.588 8.563 9.702 1.00 3.53 C ATOM 944 OG1 THR A 72 1.920 8.341 10.191 1.00 3.88 O ATOM 945 CG2 THR A 72 -0.403 7.832 10.596 1.00 4.27 C ATOM 946 HA THR A 72 0.595 6.993 8.254 1.00 0.00 H ATOM 947 HB THR A 72 0.361 9.629 9.722 1.00 0.00 H ATOM 948 HG1 THR A 72 2.127 7.374 10.153 1.00 0.00 H ATOM 949 HG23 THR A 72 -1.415 7.999 10.227 1.00 0.00 H ATOM 950 HG21 THR A 72 -0.182 6.765 10.584 1.00 0.00 H ATOM 951 HG22 THR A 72 -0.319 8.211 11.615 1.00 0.00 H ATOM 952 H THR A 72 1.334 9.533 6.908 1.00 0.00 H ATOM 953 N ALA A 73 -1.324 7.682 6.683 1.00 3.18 N ATOM 954 CA ALA A 73 -2.574 7.960 6.007 1.00 4.02 C ATOM 955 C ALA A 73 -3.124 6.705 5.354 1.00 4.49 C ATOM 956 O ALA A 73 -2.435 5.688 5.262 1.00 5.04 O ATOM 957 CB ALA A 73 -2.384 9.054 4.966 1.00 4.79 C ATOM 958 HA ALA A 73 -3.293 8.305 6.751 1.00 0.00 H ATOM 959 HB1 ALA A 73 -2.035 9.963 5.456 1.00 0.00 H ATOM 960 HB2 ALA A 73 -1.647 8.730 4.231 1.00 0.00 H ATOM 961 HB3 ALA A 73 -3.334 9.249 4.468 1.00 0.00 H ATOM 962 H ALA A 73 -0.755 6.865 6.383 1.00 0.00 H ATOM 963 N ALA A 74 -4.367 6.794 4.911 1.00 4.74 N ATOM 964 CA ALA A 74 -5.036 5.703 4.223 1.00 5.57 C ATOM 965 C ALA A 74 -6.312 6.223 3.582 1.00 5.97 C ATOM 966 O ALA A 74 -7.355 6.300 4.234 1.00 6.51 O ATOM 967 CB ALA A 74 -5.346 4.562 5.182 1.00 6.11 C ATOM 968 HA ALA A 74 -4.375 5.313 3.449 1.00 0.00 H ATOM 969 HB1 ALA A 74 -4.417 4.188 5.612 1.00 0.00 H ATOM 970 HB2 ALA A 74 -5.996 4.925 5.978 1.00 0.00 H ATOM 971 HB3 ALA A 74 -5.846 3.759 4.640 1.00 0.00 H ATOM 972 H ALA A 74 -4.887 7.682 5.061 1.00 0.00 H ATOM 973 N ASP A 75 -6.219 6.614 2.321 1.00 6.06 N ATOM 974 CA ASP A 75 -7.351 7.219 1.628 1.00 6.75 C ATOM 975 C ASP A 75 -8.461 6.200 1.414 1.00 6.91 C ATOM 976 O ASP A 75 -9.644 6.518 1.544 1.00 7.29 O ATOM 977 CB ASP A 75 -6.912 7.816 0.294 1.00 7.31 C ATOM 978 CG ASP A 75 -8.012 8.625 -0.361 1.00 8.10 C ATOM 979 OD1 ASP A 75 -8.374 9.693 0.181 1.00 8.52 O ATOM 980 OD2 ASP A 75 -8.508 8.208 -1.426 1.00 8.52 O ATOM 981 HA ASP A 75 -7.739 8.023 2.254 1.00 0.00 H ATOM 982 HB2 ASP A 75 -6.053 8.465 0.465 1.00 0.00 H ATOM 983 HB3 ASP A 75 -6.625 7.006 -0.376 1.00 0.00 H ATOM 984 H ASP A 75 -5.320 6.487 1.814 1.00 0.00 H ATOM 985 N GLU A 76 -8.076 4.974 1.097 1.00 6.88 N ATOM 986 CA GLU A 76 -9.030 3.887 0.977 1.00 7.22 C ATOM 987 C GLU A 76 -9.175 3.191 2.325 1.00 7.26 C ATOM 988 O GLU A 76 -8.199 2.669 2.863 1.00 7.31 O ATOM 989 CB GLU A 76 -8.579 2.889 -0.091 1.00 7.68 C ATOM 990 CG GLU A 76 -9.541 1.730 -0.284 1.00 8.14 C ATOM 991 CD GLU A 76 -9.062 0.745 -1.328 1.00 8.88 C ATOM 992 OE1 GLU A 76 -8.332 -0.202 -0.969 1.00 9.24 O ATOM 993 OE2 GLU A 76 -9.423 0.903 -2.512 1.00 9.28 O ATOM 994 HA GLU A 76 -9.995 4.293 0.674 1.00 0.00 H ATOM 995 HB2 GLU A 76 -8.482 3.418 -1.039 1.00 0.00 H ATOM 996 HB3 GLU A 76 -7.609 2.487 0.200 1.00 0.00 H ATOM 997 HG2 GLU A 76 -9.652 1.206 0.665 1.00 0.00 H ATOM 998 HG3 GLU A 76 -10.508 2.126 -0.595 1.00 0.00 H ATOM 999 H GLU A 76 -7.067 4.785 0.930 1.00 0.00 H ATOM 1000 N PRO A 77 -10.388 3.198 2.900 1.00 7.55 N ATOM 1001 CA PRO A 77 -10.652 2.597 4.210 1.00 7.91 C ATOM 1002 C PRO A 77 -10.428 1.086 4.215 1.00 8.21 C ATOM 1003 O PRO A 77 -11.301 0.315 3.815 1.00 8.55 O ATOM 1004 CB PRO A 77 -12.126 2.928 4.481 1.00 8.46 C ATOM 1005 CG PRO A 77 -12.458 4.028 3.532 1.00 8.35 C ATOM 1006 CD PRO A 77 -11.598 3.801 2.324 1.00 7.88 C ATOM 1007 HA PRO A 77 -9.976 2.985 4.972 1.00 0.00 H ATOM 1008 HD3 PRO A 77 -12.079 3.122 1.620 1.00 0.00 H ATOM 1009 HD2 PRO A 77 -11.369 4.741 1.822 1.00 0.00 H ATOM 1010 HG3 PRO A 77 -12.235 4.996 3.980 1.00 0.00 H ATOM 1011 HG2 PRO A 77 -13.513 3.989 3.260 1.00 0.00 H ATOM 1012 HB2 PRO A 77 -12.755 2.058 4.293 1.00 0.00 H ATOM 1013 HB3 PRO A 77 -12.261 3.257 5.511 1.00 0.00 H ATOM 1014 N SER A 78 -9.240 0.688 4.646 1.00 8.33 N ATOM 1015 CA SER A 78 -8.846 -0.715 4.731 1.00 8.82 C ATOM 1016 C SER A 78 -7.589 -0.843 5.585 1.00 8.91 C ATOM 1017 O SER A 78 -7.441 -1.802 6.346 1.00 9.14 O ATOM 1018 CB SER A 78 -8.593 -1.308 3.340 1.00 9.31 C ATOM 1019 OG SER A 78 -9.792 -1.399 2.588 1.00 9.45 O ATOM 1020 HA SER A 78 -9.662 -1.272 5.191 1.00 0.00 H ATOM 1021 HB2 SER A 78 -8.168 -2.306 3.452 1.00 0.00 H ATOM 1022 HB3 SER A 78 -7.887 -0.672 2.806 1.00 0.00 H ATOM 1023 HG SER A 78 -10.181 -0.495 2.478 1.00 0.00 H ATOM 1024 H SER A 78 -8.553 1.412 4.939 1.00 0.00 H ATOM 1025 N SER A 79 -6.692 0.133 5.436 1.00 8.98 N ATOM 1026 CA SER A 79 -5.474 0.230 6.238 1.00 9.32 C ATOM 1027 C SER A 79 -4.486 -0.895 5.928 1.00 9.57 C ATOM 1028 O SER A 79 -4.702 -2.055 6.282 1.00 9.83 O ATOM 1029 CB SER A 79 -5.812 0.245 7.733 1.00 9.60 C ATOM 1030 OG SER A 79 -6.655 1.343 8.057 1.00 9.64 O ATOM 1031 HA SER A 79 -4.990 1.170 5.972 1.00 0.00 H ATOM 1032 HB2 SER A 79 -4.888 0.324 8.306 1.00 0.00 H ATOM 1033 HB3 SER A 79 -6.321 -0.683 7.992 1.00 0.00 H ATOM 1034 HG SER A 79 -6.857 1.328 9.026 1.00 0.00 H ATOM 1035 H SER A 79 -6.868 0.860 4.714 1.00 0.00 H ATOM 1036 N LEU A 80 -3.388 -0.538 5.270 1.00 9.72 N ATOM 1037 CA LEU A 80 -2.295 -1.475 5.019 1.00 10.17 C ATOM 1038 C LEU A 80 -1.364 -1.522 6.231 1.00 10.43 C ATOM 1039 O LEU A 80 -0.207 -1.932 6.137 1.00 10.67 O ATOM 1040 CB LEU A 80 -1.511 -1.058 3.770 1.00 10.69 C ATOM 1041 CG LEU A 80 -2.324 -1.007 2.473 1.00 10.94 C ATOM 1042 CD1 LEU A 80 -1.456 -0.528 1.319 1.00 11.05 C ATOM 1043 CD2 LEU A 80 -2.918 -2.373 2.159 1.00 11.55 C ATOM 1044 HA LEU A 80 -2.714 -2.467 4.851 1.00 0.00 H ATOM 1045 HB2 LEU A 80 -1.097 -0.065 3.948 1.00 0.00 H ATOM 1046 HB3 LEU A 80 -0.697 -1.770 3.630 1.00 0.00 H ATOM 1047 HG LEU A 80 -3.142 -0.299 2.609 1.00 0.00 H ATOM 1048 HD21 LEU A 80 -2.114 -3.100 2.044 1.00 0.00 H ATOM 1049 HD22 LEU A 80 -3.573 -2.679 2.975 1.00 0.00 H ATOM 1050 HD23 LEU A 80 -3.491 -2.314 1.234 1.00 0.00 H ATOM 1051 HD11 LEU A 80 -1.078 0.470 1.540 1.00 0.00 H ATOM 1052 HD12 LEU A 80 -0.619 -1.214 1.186 1.00 0.00 H ATOM 1053 HD13 LEU A 80 -2.051 -0.498 0.406 1.00 0.00 H ATOM 1054 H LEU A 80 -3.304 0.439 4.923 1.00 0.00 H TER 1055 LEU A 80 HETATM 1056 N ALA A 1 14.261 -14.770 -0.133 1.00 0.24 N HETATM 1057 CA ALA A 1 15.305 -13.776 0.031 1.00 0.06 C HETATM 1058 C ALA A 1 14.822 -12.647 0.930 1.00 0.23 C HETATM 1059 O ALA A 1 13.621 -12.377 1.008 1.00 -0.39 O HETATM 1060 N ALA A 1 15.751 -12.001 1.611 1.00 -0.26 N HETATM 1061 CA ALA A 1 15.416 -10.892 2.483 1.00 0.15 C HETATM 1062 C ALA A 1 15.784 -9.569 1.818 1.00 0.21 C HETATM 1063 O ALA A 1 16.567 -9.536 0.866 1.00 -0.39 O HETATM 1064 N ALA A 1 15.211 -8.485 2.311 1.00 -0.26 N HETATM 1065 CA ALA A 1 15.414 -7.170 1.714 1.00 0.13 C HETATM 1066 C ALA A 1 16.713 -6.536 2.208 1.00 0.20 C HETATM 1067 O ALA A 1 17.133 -5.494 1.705 1.00 -0.39 O HETATM 1068 N ALA A 1 17.343 -7.176 3.191 1.00 -0.26 N HETATM 1069 CA ALA A 1 18.559 -6.651 3.817 1.00 0.14 C HETATM 1070 C ALA A 1 19.666 -6.424 2.792 1.00 0.21 C HETATM 1071 O ALA A 1 20.308 -5.374 2.784 1.00 -0.39 O HETATM 1072 N ALA A 1 19.884 -7.405 1.926 1.00 -0.26 N HETATM 1073 CA ALA A 1 20.908 -7.295 0.892 1.00 0.13 C HETATM 1074 C ALA A 1 20.653 -6.081 0.000 1.00 0.20 C HETATM 1075 O ALA A 1 21.586 -5.371 -0.380 1.00 -0.39 O HETATM 1076 N ALA A 1 19.384 -5.832 -0.305 1.00 -0.26 N HETATM 1077 CA ALA A 1 19.013 -4.705 -1.149 1.00 0.13 C HETATM 1078 C ALA A 1 19.189 -3.385 -0.426 1.00 0.20 C HETATM 1079 O ALA A 1 19.843 -2.486 -0.941 1.00 -0.39 O HETATM 1080 N ALA A 1 18.613 -3.266 0.767 1.00 -0.26 N HETATM 1081 CA ALA A 1 18.701 -2.022 1.520 1.00 0.13 C HETATM 1082 C ALA A 1 20.167 -1.627 1.708 1.00 0.20 C HETATM 1083 O ALA A 1 20.561 -0.490 1.445 1.00 -0.39 O HETATM 1084 N ALA A 1 20.978 -2.596 2.095 1.00 -0.26 N HETATM 1085 CA ALA A 1 22.381 -2.363 2.341 1.00 0.13 C HETATM 1086 C ALA A 1 23.098 -1.962 1.057 1.00 0.20 C HETATM 1087 O ALA A 1 23.858 -0.998 1.046 1.00 -0.39 O HETATM 1088 N ALA A 1 22.832 -2.688 -0.028 1.00 -0.26 N HETATM 1089 CA ALA A 1 23.371 -2.334 -1.338 1.00 0.13 C HETATM 1090 C ALA A 1 22.973 -0.904 -1.696 1.00 0.20 C HETATM 1091 O ALA A 1 23.781 -0.122 -2.196 1.00 -0.39 O HETATM 1092 N ALA A 1 21.724 -0.579 -1.395 1.00 -0.26 N HETATM 1093 CA ALA A 1 21.150 0.728 -1.674 1.00 0.14 C HETATM 1094 C ALA A 1 21.981 1.859 -1.069 1.00 0.21 C HETATM 1095 O ALA A 1 22.641 2.606 -1.797 1.00 -0.39 O HETATM 1096 N ALA A 1 21.974 1.987 0.257 1.00 -0.26 N HETATM 1097 CA ALA A 1 22.637 3.133 0.881 1.00 0.13 C HETATM 1098 C ALA A 1 24.160 3.025 0.869 1.00 0.20 C HETATM 1099 O ALA A 1 24.841 4.037 0.976 1.00 -0.39 O HETATM 1100 N ALA A 1 24.709 1.817 0.752 1.00 -0.26 N HETATM 1101 CA ALA A 1 26.161 1.678 0.653 1.00 0.13 C HETATM 1102 C ALA A 1 26.657 2.163 -0.703 1.00 0.20 C HETATM 1103 O ALA A 1 27.718 2.780 -0.800 1.00 -0.39 O HETATM 1104 N ALA A 1 25.890 1.883 -1.750 1.00 -0.26 N HETATM 1105 CA ALA A 1 26.256 2.309 -3.098 1.00 0.14 C HETATM 1106 C ALA A 1 25.976 3.794 -3.296 1.00 0.21 C HETATM 1107 O ALA A 1 26.724 4.496 -3.978 1.00 -0.39 O HETATM 1108 N ALA A 1 24.902 4.274 -2.685 1.00 -0.26 N HETATM 1109 CA ALA A 1 24.510 5.672 -2.817 1.00 0.13 C HETATM 1110 C ALA A 1 25.051 6.504 -1.647 1.00 0.20 C HETATM 1111 O ALA A 1 24.629 7.639 -1.420 1.00 -0.39 O HETATM 1112 N ALA A 1 26.010 5.947 -0.924 1.00 -0.27 N HETATM 1113 CA ALA A 1 26.584 6.629 0.232 1.00 0.11 C HETATM 1114 C ALA A 1 27.392 7.845 -0.208 1.00 0.06 C HETATM 1115 O ALA A 1 27.188 8.971 0.320 1.00 -0.57 O HETATM 1116 O ALA A 1 28.269 7.723 -1.105 1.00 -0.57 O HETATM 1117 CB ALA A 1 27.464 5.670 1.042 1.00 0.07 C HETATM 1118 CG ALA A 1 28.027 6.309 2.298 1.00 0.18 C HETATM 1119 OD1 ALA A 1 27.370 6.341 3.339 1.00 -0.40 O HETATM 1120 ND2 ALA A 1 29.254 6.797 2.218 1.00 -0.30 N HETATM 1121 H104 ALA A 1 29.673 7.229 3.017 1.00 0.18 H HETATM 1122 H105 ALA A 1 29.762 6.734 1.359 1.00 0.18 H HETATM 1123 H102 ALA A 1 28.301 5.342 0.409 1.00 0.05 H HETATM 1124 H103 ALA A 1 26.860 4.798 1.332 1.00 0.05 H HETATM 1125 H101 ALA A 1 25.761 6.973 0.875 1.00 0.08 H HETATM 1126 H100 ALA A 1 26.348 5.040 -1.175 1.00 0.19 H HETATM 1127 CB ALA A 1 22.981 5.768 -2.902 1.00 0.00 C HETATM 1128 CG ALA A 1 22.455 7.161 -3.222 1.00 0.04 C HETATM 1129 CD ALA A 1 23.059 7.745 -4.483 1.00 0.17 C HETATM 1130 OE1 ALA A 1 22.533 7.563 -5.582 1.00 -0.40 O HETATM 1131 NE2 ALA A 1 24.161 8.463 -4.328 1.00 -0.30 N HETATM 1132 H98 ALA A 1 24.606 8.874 -5.124 1.00 0.18 H HETATM 1133 H99 ALA A 1 24.548 8.594 -3.415 1.00 0.18 H HETATM 1134 H96 ALA A 1 22.691 7.827 -2.379 1.00 0.05 H HETATM 1135 H97 ALA A 1 21.364 7.103 -3.350 1.00 0.05 H HETATM 1136 H94 ALA A 1 22.562 5.456 -1.934 1.00 0.03 H HETATM 1137 H95 ALA A 1 22.636 5.081 -3.689 1.00 0.03 H HETATM 1138 H93 ALA A 1 24.938 6.069 -3.749 1.00 0.08 H HETATM 1139 H92 ALA A 1 24.348 3.663 -2.120 1.00 0.19 H HETATM 1140 CB ALA A 1 25.493 1.488 -4.140 1.00 0.04 C HETATM 1141 CG ALA A 1 25.757 1.949 -5.558 1.00 0.04 C HETATM 1142 OD1 ALA A 1 26.848 1.658 -6.091 1.00 -0.57 O HETATM 1143 OD2 ALA A 1 24.865 2.588 -6.154 1.00 -0.57 O HETATM 1144 H90 ALA A 1 24.416 1.576 -3.937 1.00 0.05 H HETATM 1145 H91 ALA A 1 25.798 0.435 -4.050 1.00 0.05 H HETATM 1146 H89 ALA A 1 27.334 2.136 -3.236 1.00 0.08 H HETATM 1147 H88 ALA A 1 25.043 1.369 -1.613 1.00 0.19 H HETATM 1148 CB ALA A 1 26.618 0.236 0.881 1.00 0.00 C HETATM 1149 CG ALA A 1 26.493 -0.229 2.321 1.00 0.04 C HETATM 1150 CD ALA A 1 27.059 -1.619 2.526 1.00 0.17 C HETATM 1151 OE1 ALA A 1 28.238 -1.782 2.844 1.00 -0.40 O HETATM 1152 NE2 ALA A 1 26.231 -2.628 2.329 1.00 -0.30 N HETATM 1153 H86 ALA A 1 26.550 -3.568 2.450 1.00 0.18 H HETATM 1154 H87 ALA A 1 25.284 -2.453 2.059 1.00 0.18 H HETATM 1155 H84 ALA A 1 25.429 -0.235 2.600 1.00 0.05 H HETATM 1156 H85 ALA A 1 27.038 0.474 2.969 1.00 0.05 H HETATM 1157 H82 ALA A 1 27.673 0.156 0.582 1.00 0.03 H HETATM 1158 H83 ALA A 1 26.006 -0.425 0.249 1.00 0.03 H HETATM 1159 H81 ALA A 1 26.614 2.307 1.433 1.00 0.08 H HETATM 1160 H80 ALA A 1 24.127 1.004 0.732 1.00 0.19 H HETATM 1161 CB ALA A 1 22.120 3.486 2.296 1.00 -0.01 C HETATM 1162 CG ALA A 1 21.623 2.361 3.207 1.00 -0.04 C HETATM 1163 CD1 ALA A 1 20.211 1.965 2.820 1.00 -0.06 C HETATM 1164 H74 ALA A 1 19.863 1.157 3.480 1.00 0.02 H HETATM 1165 H75 ALA A 1 20.201 1.617 1.777 1.00 0.02 H HETATM 1166 H76 ALA A 1 19.545 2.834 2.923 1.00 0.02 H HETATM 1167 CD2 ALA A 1 22.559 1.160 3.199 1.00 -0.06 C HETATM 1168 H77 ALA A 1 23.572 1.482 3.483 1.00 0.02 H HETATM 1169 H78 ALA A 1 22.584 0.721 2.191 1.00 0.02 H HETATM 1170 H79 ALA A 1 22.198 0.409 3.917 1.00 0.02 H HETATM 1171 H73 ALA A 1 21.595 2.750 4.235 1.00 0.03 H HETATM 1172 H71 ALA A 1 21.284 4.189 2.167 1.00 0.03 H HETATM 1173 H72 ALA A 1 22.944 3.988 2.824 1.00 0.03 H HETATM 1174 H70 ALA A 1 22.387 3.996 0.246 1.00 0.08 H HETATM 1175 H69 ALA A 1 21.517 1.302 0.824 1.00 0.19 H HETATM 1176 CB ALA A 1 19.708 0.762 -1.149 1.00 0.02 C HETATM 1177 CG ALA A 1 19.030 2.099 -1.227 1.00 -0.04 C HETATM 1178 CD1 ALA A 1 18.422 2.520 -2.393 1.00 -0.06 C HETATM 1179 CE1 ALA A 1 17.785 3.739 -2.455 1.00 -0.07 C HETATM 1180 CZ ALA A 1 17.748 4.550 -1.342 1.00 -0.07 C HETATM 1181 CE2 ALA A 1 18.352 4.139 -0.174 1.00 -0.07 C HETATM 1182 CD2 ALA A 1 18.987 2.924 -0.121 1.00 -0.06 C HETATM 1183 H65 ALA A 1 19.461 2.608 0.801 1.00 0.06 H HETATM 1184 H67 ALA A 1 18.326 4.776 0.703 1.00 0.06 H HETATM 1185 H68 ALA A 1 17.245 5.509 -1.385 1.00 0.06 H HETATM 1186 H66 ALA A 1 17.314 4.060 -3.377 1.00 0.06 H HETATM 1187 H64 ALA A 1 18.447 1.883 -3.270 1.00 0.06 H HETATM 1188 H62 ALA A 1 19.722 0.449 -0.095 1.00 0.05 H HETATM 1189 H63 ALA A 1 19.115 0.045 -1.736 1.00 0.05 H HETATM 1190 H61 ALA A 1 21.128 0.870 -2.764 1.00 0.08 H HETATM 1191 H60 ALA A 1 21.147 -1.267 -0.954 1.00 0.19 H HETATM 1192 CB ALA A 1 22.843 -3.311 -2.393 1.00 -0.00 C HETATM 1193 CG ALA A 1 23.350 -3.055 -3.803 1.00 0.00 C HETATM 1194 CD ALA A 1 22.853 -4.095 -4.787 1.00 0.04 C HETATM 1195 OE1 ALA A 1 23.482 -5.171 -4.890 1.00 -0.57 O HETATM 1196 OE2 ALA A 1 21.831 -3.856 -5.458 1.00 -0.57 O HETATM 1197 H58 ALA A 1 24.450 -3.074 -3.793 1.00 0.04 H HETATM 1198 H59 ALA A 1 23.003 -2.064 -4.130 1.00 0.04 H HETATM 1199 H56 ALA A 1 21.745 -3.242 -2.405 1.00 0.03 H HETATM 1200 H57 ALA A 1 23.143 -4.328 -2.100 1.00 0.03 H HETATM 1201 H55 ALA A 1 24.468 -2.401 -1.305 1.00 0.08 H HETATM 1202 H54 ALA A 1 22.248 -3.496 0.057 1.00 0.19 H HETATM 1203 CB ALA A 1 22.995 -3.596 2.968 1.00 -0.02 C HETATM 1204 H51 ALA A 1 24.064 -3.418 3.155 1.00 0.03 H HETATM 1205 H52 ALA A 1 22.880 -4.451 2.285 1.00 0.03 H HETATM 1206 H53 ALA A 1 22.488 -3.815 3.919 1.00 0.03 H HETATM 1207 H50 ALA A 1 22.475 -1.532 3.055 1.00 0.08 H HETATM 1208 H49 ALA A 1 20.609 -3.517 2.221 1.00 0.19 H HETATM 1209 CB ALA A 1 17.980 -2.114 2.893 1.00 -0.01 C HETATM 1210 CG1 ALA A 1 18.693 -3.048 3.865 1.00 -0.06 C HETATM 1211 H43 ALA A 1 18.143 -3.076 4.817 1.00 0.02 H HETATM 1212 H44 ALA A 1 19.715 -2.682 4.043 1.00 0.02 H HETATM 1213 H45 ALA A 1 18.736 -4.060 3.436 1.00 0.02 H HETATM 1214 CG2 ALA A 1 17.804 -0.731 3.499 1.00 -0.06 C HETATM 1215 H46 ALA A 1 17.288 -0.078 2.779 1.00 0.02 H HETATM 1216 H47 ALA A 1 18.791 -0.307 3.737 1.00 0.02 H HETATM 1217 H48 ALA A 1 17.206 -0.807 4.419 1.00 0.02 H HETATM 1218 H42 ALA A 1 16.978 -2.531 2.712 1.00 0.03 H HETATM 1219 H41 ALA A 1 18.205 -1.235 0.932 1.00 0.08 H HETATM 1220 H40 ALA A 1 18.113 -4.041 1.152 1.00 0.19 H HETATM 1221 CB ALA A 1 17.580 -4.826 -1.648 1.00 -0.01 C HETATM 1222 CG ALA A 1 17.420 -5.680 -2.898 1.00 -0.04 C HETATM 1223 CD1 ALA A 1 17.399 -7.156 -2.545 1.00 -0.06 C HETATM 1224 H34 ALA A 1 17.283 -7.751 -3.463 1.00 0.02 H HETATM 1225 H35 ALA A 1 16.557 -7.359 -1.867 1.00 0.02 H HETATM 1226 H36 ALA A 1 18.342 -7.428 -2.049 1.00 0.02 H HETATM 1227 CD2 ALA A 1 16.176 -5.267 -3.658 1.00 -0.06 C HETATM 1228 H37 ALA A 1 16.230 -4.194 -3.894 1.00 0.02 H HETATM 1229 H38 ALA A 1 15.287 -5.462 -3.040 1.00 0.02 H HETATM 1230 H39 ALA A 1 16.108 -5.845 -4.591 1.00 0.02 H HETATM 1231 H33 ALA A 1 18.289 -5.502 -3.548 1.00 0.03 H HETATM 1232 H31 ALA A 1 17.207 -3.816 -1.871 1.00 0.03 H HETATM 1233 H32 ALA A 1 16.973 -5.272 -0.847 1.00 0.03 H HETATM 1234 H30 ALA A 1 19.681 -4.708 -2.023 1.00 0.08 H HETATM 1235 H29 ALA A 1 18.668 -6.432 0.053 1.00 0.19 H HETATM 1236 CB ALA A 1 20.956 -8.571 0.050 1.00 -0.00 C HETATM 1237 CG ALA A 1 21.268 -9.816 0.864 1.00 0.00 C HETATM 1238 CD ALA A 1 21.287 -11.075 0.028 1.00 0.04 C HETATM 1239 OE1 ALA A 1 20.227 -11.448 -0.522 1.00 -0.57 O HETATM 1240 OE2 ALA A 1 22.356 -11.709 -0.073 1.00 -0.57 O HETATM 1241 H27 ALA A 1 20.502 -9.925 1.646 1.00 0.04 H HETATM 1242 H28 ALA A 1 22.255 -9.691 1.333 1.00 0.04 H HETATM 1243 H25 ALA A 1 21.733 -8.453 -0.719 1.00 0.03 H HETATM 1244 H26 ALA A 1 19.978 -8.707 -0.435 1.00 0.03 H HETATM 1245 H24 ALA A 1 21.884 -7.165 1.383 1.00 0.08 H HETATM 1246 H23 ALA A 1 19.334 -8.239 1.983 1.00 0.19 H HETATM 1247 CB ALA A 1 19.055 -7.604 4.906 1.00 0.04 C HETATM 1248 CG ALA A 1 20.354 -7.142 5.540 1.00 0.04 C HETATM 1249 OD1 ALA A 1 20.304 -6.317 6.478 1.00 -0.57 O HETATM 1250 OD2 ALA A 1 21.432 -7.616 5.116 1.00 -0.57 O HETATM 1251 H21 ALA A 1 19.215 -8.597 4.459 1.00 0.05 H HETATM 1252 H22 ALA A 1 18.286 -7.674 5.690 1.00 0.05 H HETATM 1253 H20 ALA A 1 18.315 -5.685 4.282 1.00 0.08 H HETATM 1254 H19 ALA A 1 16.973 -8.047 3.514 1.00 0.19 H HETATM 1255 CB ALA A 1 14.229 -6.259 2.033 1.00 -0.00 C HETATM 1256 CG ALA A 1 12.874 -6.911 1.790 1.00 0.00 C HETATM 1257 CD ALA A 1 12.685 -7.400 0.365 1.00 0.04 C HETATM 1258 OE1 ALA A 1 12.235 -6.611 -0.486 1.00 -0.57 O HETATM 1259 OE2 ALA A 1 12.967 -8.588 0.094 1.00 -0.57 O HETATM 1260 H17 ALA A 1 12.088 -6.174 2.013 1.00 0.04 H HETATM 1261 H18 ALA A 1 12.774 -7.770 2.469 1.00 0.04 H HETATM 1262 H15 ALA A 1 14.301 -5.361 1.401 1.00 0.03 H HETATM 1263 H16 ALA A 1 14.290 -5.968 3.092 1.00 0.03 H HETATM 1264 H14 ALA A 1 15.480 -7.291 0.623 1.00 0.08 H HETATM 1265 H13 ALA A 1 14.622 -8.569 3.115 1.00 0.19 H HETATM 1266 CB ALA A 1 16.130 -11.045 3.827 1.00 0.08 C HETATM 1267 OG ALA A 1 15.776 -12.268 4.452 1.00 -0.39 O HETATM 1268 H12 ALA A 1 16.230 -12.341 5.283 1.00 0.21 H HETATM 1269 H10 ALA A 1 15.845 -10.210 4.483 1.00 0.06 H HETATM 1270 H11 ALA A 1 17.217 -11.027 3.661 1.00 0.06 H HETATM 1271 H9 ALA A 1 14.331 -10.902 2.662 1.00 0.08 H HETATM 1272 H8 ALA A 1 16.706 -12.283 1.523 1.00 0.19 H HETATM 1273 CB ALA A 1 15.732 -13.234 -1.323 1.00 -0.00 C HETATM 1274 H5 ALA A 1 16.523 -12.482 -1.184 1.00 0.03 H HETATM 1275 H6 ALA A 1 14.868 -12.770 -1.821 1.00 0.03 H HETATM 1276 H7 ALA A 1 16.114 -14.058 -1.944 1.00 0.03 H HETATM 1277 H4 ALA A 1 16.174 -14.255 0.506 1.00 0.11 H HETATM 1278 H1 ALA A 1 14.594 -15.511 -0.730 1.00 0.20 H HETATM 1279 H2 ALA A 1 13.450 -14.340 -0.551 1.00 0.20 H HETATM 1280 H3 ALA A 1 14.014 -15.149 0.768 1.00 0.20 H CONECT 1 2 7 8 9 CONECT 7 1 CONECT 8 1 CONECT 9 1 CONECT 1056 1057 1278 1279 1280 CONECT 1057 1056 1058 1273 1277 CONECT 1058 1057 1059 1060 CONECT 1059 1058 CONECT 1060 1058 1061 1272 CONECT 1061 1060 1062 1266 1271 CONECT 1062 1061 1063 1064 CONECT 1063 1062 CONECT 1064 1062 1065 1265 CONECT 1065 1064 1066 1255 1264 CONECT 1066 1065 1067 1068 CONECT 1067 1066 CONECT 1068 1066 1069 1254 CONECT 1069 1068 1070 1247 1253 CONECT 1070 1069 1071 1072 CONECT 1071 1070 CONECT 1072 1070 1073 1246 CONECT 1073 1072 1074 1236 1245 CONECT 1074 1073 1075 1076 CONECT 1075 1074 CONECT 1076 1074 1077 1235 CONECT 1077 1076 1078 1221 1234 CONECT 1078 1077 1079 1080 CONECT 1079 1078 CONECT 1080 1078 1081 1220 CONECT 1081 1080 1082 1209 1219 CONECT 1082 1081 1083 1084 CONECT 1083 1082 CONECT 1084 1082 1085 1208 CONECT 1085 1084 1086 1203 1207 CONECT 1086 1085 1087 1088 CONECT 1087 1086 CONECT 1088 1086 1089 1202 CONECT 1089 1088 1090 1192 1201 CONECT 1090 1089 1091 1092 CONECT 1091 1090 CONECT 1092 1090 1093 1191 CONECT 1093 1092 1094 1176 1190 CONECT 1094 1093 1095 1096 CONECT 1095 1094 CONECT 1096 1094 1097 1175 CONECT 1097 1096 1098 1161 1174 CONECT 1098 1097 1099 1100 CONECT 1099 1098 CONECT 1100 1098 1101 1160 CONECT 1101 1100 1102 1148 1159 CONECT 1102 1101 1103 1104 CONECT 1103 1102 CONECT 1104 1102 1105 1147 CONECT 1105 1104 1106 1140 1146 CONECT 1106 1105 1107 1108 CONECT 1107 1106 CONECT 1108 1106 1109 1139 CONECT 1109 1108 1110 1127 1138 CONECT 1110 1109 1111 1112 CONECT 1111 1110 CONECT 1112 1110 1113 1126 CONECT 1113 1112 1114 1117 1125 CONECT 1114 1113 1115 1116 CONECT 1115 1114 CONECT 1116 1114 CONECT 1117 1113 1118 1123 1124 CONECT 1118 1117 1119 1120 CONECT 1119 1118 CONECT 1120 1118 1121 1122 CONECT 1121 1120 CONECT 1122 1120 CONECT 1123 1117 CONECT 1124 1117 CONECT 1125 1113 CONECT 1126 1112 CONECT 1127 1109 1128 1136 1137 CONECT 1128 1127 1129 1134 1135 CONECT 1129 1128 1130 1131 CONECT 1130 1129 CONECT 1131 1129 1132 1133 CONECT 1132 1131 CONECT 1133 1131 CONECT 1134 1128 CONECT 1135 1128 CONECT 1136 1127 CONECT 1137 1127 CONECT 1138 1109 CONECT 1139 1108 CONECT 1140 1105 1141 1144 1145 CONECT 1141 1140 1142 1143 CONECT 1142 1141 CONECT 1143 1141 CONECT 1144 1140 CONECT 1145 1140 CONECT 1146 1105 CONECT 1147 1104 CONECT 1148 1101 1149 1157 1158 CONECT 1149 1148 1150 1155 1156 CONECT 1150 1149 1151 1152 CONECT 1151 1150 CONECT 1152 1150 1153 1154 CONECT 1153 1152 CONECT 1154 1152 CONECT 1155 1149 CONECT 1156 1149 CONECT 1157 1148 CONECT 1158 1148 CONECT 1159 1101 CONECT 1160 1100 CONECT 1161 1097 1162 1172 1173 CONECT 1162 1161 1163 1167 1171 CONECT 1163 1162 1164 1165 1166 CONECT 1164 1163 CONECT 1165 1163 CONECT 1166 1163 CONECT 1167 1162 1168 1169 1170 CONECT 1168 1167 CONECT 1169 1167 CONECT 1170 1167 CONECT 1171 1162 CONECT 1172 1161 CONECT 1173 1161 CONECT 1174 1097 CONECT 1175 1096 CONECT 1176 1093 1177 1188 1189 CONECT 1177 1176 1178 1182 CONECT 1178 1177 1179 1187 CONECT 1179 1178 1180 1186 CONECT 1180 1179 1181 1185 CONECT 1181 1180 1182 1184 CONECT 1182 1177 1181 1183 CONECT 1183 1182 CONECT 1184 1181 CONECT 1185 1180 CONECT 1186 1179 CONECT 1187 1178 CONECT 1188 1176 CONECT 1189 1176 CONECT 1190 1093 CONECT 1191 1092 CONECT 1192 1089 1193 1199 1200 CONECT 1193 1192 1194 1197 1198 CONECT 1194 1193 1195 1196 CONECT 1195 1194 CONECT 1196 1194 CONECT 1197 1193 CONECT 1198 1193 CONECT 1199 1192 CONECT 1200 1192 CONECT 1201 1089 CONECT 1202 1088 CONECT 1203 1085 1204 1205 1206 CONECT 1204 1203 CONECT 1205 1203 CONECT 1206 1203 CONECT 1207 1085 CONECT 1208 1084 CONECT 1209 1081 1210 1214 1218 CONECT 1210 1209 1211 1212 1213 CONECT 1211 1210 CONECT 1212 1210 CONECT 1213 1210 CONECT 1214 1209 1215 1216 1217 CONECT 1215 1214 CONECT 1216 1214 CONECT 1217 1214 CONECT 1218 1209 CONECT 1219 1081 CONECT 1220 1080 CONECT 1221 1077 1222 1232 1233 CONECT 1222 1221 1223 1227 1231 CONECT 1223 1222 1224 1225 1226 CONECT 1224 1223 CONECT 1225 1223 CONECT 1226 1223 CONECT 1227 1222 1228 1229 1230 CONECT 1228 1227 CONECT 1229 1227 CONECT 1230 1227 CONECT 1231 1222 CONECT 1232 1221 CONECT 1233 1221 CONECT 1234 1077 CONECT 1235 1076 CONECT 1236 1073 1237 1243 1244 CONECT 1237 1236 1238 1241 1242 CONECT 1238 1237 1239 1240 CONECT 1239 1238 CONECT 1240 1238 CONECT 1241 1237 CONECT 1242 1237 CONECT 1243 1236 CONECT 1244 1236 CONECT 1245 1073 CONECT 1246 1072 CONECT 1247 1069 1248 1251 1252 CONECT 1248 1247 1249 1250 CONECT 1249 1248 CONECT 1250 1248 CONECT 1251 1247 CONECT 1252 1247 CONECT 1253 1069 CONECT 1254 1068 CONECT 1255 1065 1256 1262 1263 CONECT 1256 1255 1257 1260 1261 CONECT 1257 1256 1258 1259 CONECT 1258 1257 CONECT 1259 1257 CONECT 1260 1256 CONECT 1261 1256 CONECT 1262 1255 CONECT 1263 1255 CONECT 1264 1065 CONECT 1265 1064 CONECT 1266 1061 1267 1269 1270 CONECT 1267 1266 1268 CONECT 1268 1267 CONECT 1269 1266 CONECT 1270 1266 CONECT 1271 1061 CONECT 1272 1060 CONECT 1273 1057 1274 1275 1276 CONECT 1274 1273 CONECT 1275 1273 CONECT 1276 1273 CONECT 1277 1057 CONECT 1278 1056 CONECT 1279 1056 CONECT 1280 1056 MASTER 0 0 0 0 0 0 0 0 1279 1 229 6 END
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3btr
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3fdt
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3gv6
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3qlc
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4gnf
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4iur
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4iuu
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4xyn
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5etf
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5izu
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PDBbind
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5j19
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15-mer
5j9k
RCSB PDB
PDBbind
15-mer
5jlz
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PDBbind
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5ksu
RCSB PDB
PDBbind
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5ksv
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PDBbind
15-mer
5kzp
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PDBbind
15-mer
5lax
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PDBbind
15-mer
5mlo
RCSB PDB
PDBbind
15-mer
5o45
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PDBbind
15-mer
5svz
RCSB PDB
PDBbind
15-mer
5t1i
RCSB PDB
PDBbind
15-mer
5twg
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PDBbind
15-mer
5u66
RCSB PDB
PDBbind
15-mer
5ul6
RCSB PDB
PDBbind
15-mer
5uwj
RCSB PDB
PDBbind
15-mer
5v4b
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PDBbind
15-mer
5vb9
RCSB PDB
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15-mer
5vzy
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PDBbind
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5wir
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PDBbind
15-mer
5ypo
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PDBbind
15-mer
5znp
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PDBbind
15-mer
5zuj
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PDBbind
15-mer
6atv
RCSB PDB
PDBbind
15-mer
6b5m
RCSB PDB
PDBbind
15-mer
6b5o
RCSB PDB
PDBbind
15-mer
6b5r
RCSB PDB
PDBbind
15-mer
6b5t
RCSB PDB
PDBbind
15-mer
6biz
RCSB PDB
PDBbind
15-mer
6f0y
RCSB PDB
PDBbind
15-mer
6rmm
RCSB PDB
PDBbind
15-mer
6rml
RCSB PDB
PDBbind
15-mer
6q9t
RCSB PDB
PDBbind
15-mer
6hol
RCSB PDB
PDBbind
15-mer
6e5x
RCSB PDB
PDBbind
15-mer
6bnt
RCSB PDB
PDBbind
15-mer
5zk9
RCSB PDB
PDBbind
15-mer
5zjz
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PDBbind
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5vtb
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6a5e
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Entry Information
PDB ID
4bxu
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
PEROXISOMAL MEMBRANE PROTEIN PEX14
Ligand Name
15-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=100nM
Release Year
2013
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) J.Biol.Chem. Vol. 289: pp. 437-448
Ligand Properties
Formula
C
7
2
H
1
1
1
N
1
8
O
3
0
Molecular Weight
1708.750
Exact Mass
1707.770
No. of atoms
231
No. of bonds
231
Polar Surface Area
808.34
LOGP Value
-1.42 (
Computed with XLOGP3
)
-1.98 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 19
No. of Hydrogen Bond Acceptors: 30
No. of Rotatable Bonds: 67
No. of Nitrogen and Oxygen Atoms: 48
No. of Rings: 1
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)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(=O)N)CC(=O)O)CCC(=O)N)CC(C)C)Cc1ccccc1)CCC(=O)O)C)C(C)C)CC(C)C)CCC(=O)O)CC(=O)O)CCC(=O)O)NC(=O)[C@@H]([NH3+])C
InChI String
InChI=1S/C72H110N18O30/c1-31(2)24-42(65(112)79-37(14-19-49(74)92)60(107)86-45(28-55(101)102)67(114)80-38(15-20-50(75)93)64(111)88-47(72(119)120)27-51(76)94)84-66(113)44(26-36-12-10-9-11-13-36)85-61(108)39(16-21-52(95)96)78-59(106)35(8)77-71(118)57(33(5)6)90-69(116)43(25-32(3)4)83-62(109)40(17-22-53(97)98)81-68(115)46(29-56(103)104)87-63(110)41(18-23-54(99)100)82-70(117)48(30-91)89-58(105)34(7)73/h9-13,31-35,37-48,57,91H,14-30,73H2,1-8H3,(H2,74,92)(H2,75,93)(H2,76,94)(H,77,118)(H,78,106)(H,79,112)(H,80,114)(H,81,115)(H,82,117)(H,83,109)(H,84,113)(H,85,108)(H,86,107)(H,87,110)(H,88,111)(H,89,105)(H,90,116)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,119,120)/p+1/t34-,35-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,57-/m0/s1
Links to External Databases
RCSB PDB
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PDBsum
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Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
O75381
P50542
Entrez Gene ID
NCBI Entrez Gene ID:
5195
5830
ASD
Information of known allosteric effects of PDB entries
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