Browse entries in the PDBbind-CN Database
HEADER 1LXH_COMPLEX COMPND 1LXH_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 71 ILE ARG CYS PHE ILE THR PRO ASP ILE THR SER LYS ASP SEQRES 2 A 71 CYS PRO ASN GLY HIS VAL CYS TYR THR LYS THR TRP CYS SEQRES 3 A 71 ASP ALA PHE CYS SER ILE ARG GLY LYS ARG VAL ASP LEU SEQRES 4 A 71 GLY CYS ALA ALA THR CYS PRO THR VAL LYS THR GLY VAL SEQRES 5 A 71 ASP ILE GLN CYS CYS SER THR ASP ASN CYS ASN PRO PHE SEQRES 6 A 71 PRO THR ARG LYS ARG PRO HET TYR A 72 310 SSBOND 1 CYS A 3 CYS A 20 SSBOND 2 CYS A 26 CYS A 30 SSBOND 3 CYS A 14 CYS A 41 SSBOND 4 CYS A 45 CYS A 56 SSBOND 5 CYS A 57 CYS A 62 ATOM 1 N ILE A 1 4.655 9.427 7.083 1.00 0.00 N ATOM 2 CA ILE A 1 4.394 10.626 6.243 1.00 0.00 C ATOM 3 C ILE A 1 4.257 10.217 4.777 1.00 0.00 C ATOM 4 O ILE A 1 5.223 9.751 4.174 1.00 0.00 O ATOM 5 CB ILE A 1 5.527 11.668 6.423 1.00 0.00 C ATOM 6 CG1 ILE A 1 5.567 12.141 7.886 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.361 12.849 5.482 1.00 0.00 C ATOM 8 CD1 ILE A 1 6.184 13.512 8.094 1.00 0.00 C ATOM 9 HA ILE A 1 3.459 11.086 6.562 1.00 0.00 H ATOM 10 HB ILE A 1 6.473 11.189 6.172 1.00 0.00 H ATOM 11 HG12 ILE A 1 4.544 12.168 8.262 1.00 0.00 H ATOM 12 HG13 ILE A 1 6.145 11.418 8.461 1.00 0.00 H ATOM 13 HD11 ILE A 1 7.214 13.503 7.737 1.00 0.00 H ATOM 14 HD12 ILE A 1 5.612 14.255 7.538 1.00 0.00 H ATOM 15 HD13 ILE A 1 6.168 13.759 9.156 1.00 0.00 H ATOM 16 HG21 ILE A 1 5.380 12.496 4.451 1.00 0.00 H ATOM 17 HG22 ILE A 1 4.408 13.340 5.682 1.00 0.00 H ATOM 18 HG23 ILE A 1 6.176 13.556 5.641 1.00 0.00 H ATOM 19 HN3 ILE A 1 5.536 8.971 6.770 1.00 0.00 H ATOM 20 HN2 ILE A 1 3.864 8.758 6.986 1.00 0.00 H ATOM 21 HN1 ILE A 1 4.747 9.716 8.078 1.00 0.00 H ATOM 22 N ARG A 2 3.037 10.374 4.250 1.00 0.00 N ATOM 23 CA ARG A 2 2.661 10.025 2.864 1.00 0.00 C ATOM 24 C ARG A 2 3.825 9.516 1.979 1.00 0.00 C ATOM 25 O ARG A 2 4.136 10.116 0.946 1.00 0.00 O ATOM 26 CB ARG A 2 1.962 11.229 2.175 1.00 0.00 C ATOM 27 CG ARG A 2 2.108 12.583 2.886 1.00 0.00 C ATOM 28 CD ARG A 2 0.755 13.171 3.317 1.00 0.00 C ATOM 29 NE ARG A 2 0.722 14.629 3.146 1.00 0.00 N ATOM 30 CZ ARG A 2 1.423 15.465 3.885 1.00 0.00 C ATOM 31 NH1 ARG A 2 2.027 15.021 4.966 1.00 0.00 N ATOM 32 NH2 ARG A 2 1.457 16.744 3.584 1.00 0.00 N ATOM 33 HA ARG A 2 1.975 9.183 2.959 1.00 0.00 H ATOM 34 HB2 ARG A 2 2.380 11.330 1.173 1.00 0.00 H ATOM 35 HB3 ARG A 2 0.898 11.002 2.103 1.00 0.00 H ATOM 36 HG2 ARG A 2 2.729 12.448 3.772 1.00 0.00 H ATOM 37 HG3 ARG A 2 2.594 13.284 2.207 1.00 0.00 H ATOM 38 HD2 ARG A 2 0.584 12.933 4.367 1.00 0.00 H ATOM 39 HD3 ARG A 2 -0.034 12.725 2.711 1.00 0.00 H ATOM 40 HE ARG A 2 0.112 15.023 2.401 1.00 0.00 H ATOM 41 HH12 ARG A 2 2.583 15.673 5.556 1.00 0.00 H ATOM 42 HH11 ARG A 2 1.949 14.018 5.231 1.00 0.00 H ATOM 43 HH22 ARG A 2 2.011 17.401 4.169 1.00 0.00 H ATOM 44 HH21 ARG A 2 0.930 17.099 2.761 1.00 0.00 H ATOM 45 H ARG A 2 2.297 10.772 4.863 1.00 0.00 H ATOM 46 N CYS A 3 4.440 8.381 2.340 1.00 0.00 N ATOM 47 CA CYS A 3 5.505 7.816 1.498 1.00 0.00 C ATOM 48 C CYS A 3 4.855 6.857 0.518 1.00 0.00 C ATOM 49 O CYS A 3 4.678 5.676 0.814 1.00 0.00 O ATOM 50 CB CYS A 3 6.601 7.097 2.287 1.00 0.00 C ATOM 51 SG CYS A 3 8.294 7.638 1.860 1.00 0.00 S ATOM 52 HA CYS A 3 6.006 8.640 0.990 1.00 0.00 H ATOM 53 HB2 CYS A 3 6.522 6.028 2.090 1.00 0.00 H ATOM 54 HB3 CYS A 3 6.438 7.282 3.349 1.00 0.00 H ATOM 55 H CYS A 3 4.163 7.898 3.219 1.00 0.00 H ATOM 56 N PHE A 4 4.443 7.431 -0.609 1.00 0.00 N ATOM 57 CA PHE A 4 3.716 6.750 -1.690 1.00 0.00 C ATOM 58 C PHE A 4 2.236 7.061 -1.510 1.00 0.00 C ATOM 59 O PHE A 4 1.897 8.049 -0.853 1.00 0.00 O ATOM 60 CB PHE A 4 3.978 5.221 -1.770 1.00 0.00 C ATOM 61 CG PHE A 4 4.664 4.772 -3.049 1.00 0.00 C ATOM 62 CD1 PHE A 4 5.360 5.674 -3.812 1.00 0.00 C ATOM 63 CD2 PHE A 4 4.659 3.457 -3.448 1.00 0.00 C ATOM 64 CE1 PHE A 4 6.044 5.294 -4.949 1.00 0.00 C ATOM 65 CE2 PHE A 4 5.354 3.058 -4.580 1.00 0.00 C ATOM 66 CZ PHE A 4 6.050 3.979 -5.327 1.00 0.00 C ATOM 67 HA PHE A 4 4.083 7.127 -2.645 1.00 0.00 H ATOM 68 HB2 PHE A 4 4.607 4.937 -0.927 1.00 0.00 H ATOM 69 HB3 PHE A 4 3.020 4.706 -1.697 1.00 0.00 H ATOM 70 HD2 PHE A 4 4.103 2.720 -2.869 1.00 0.00 H ATOM 71 HE2 PHE A 4 5.348 2.010 -4.879 1.00 0.00 H ATOM 72 HZ PHE A 4 6.602 3.664 -6.213 1.00 0.00 H ATOM 73 HE1 PHE A 4 6.576 6.037 -5.542 1.00 0.00 H ATOM 74 HD1 PHE A 4 5.373 6.722 -3.512 1.00 0.00 H ATOM 75 H PHE A 4 4.652 8.442 -0.735 1.00 0.00 H ATOM 76 N ILE A 5 1.355 6.265 -2.080 1.00 0.00 N ATOM 77 CA ILE A 5 -0.070 6.547 -1.933 1.00 0.00 C ATOM 78 C ILE A 5 -0.585 6.190 -0.546 1.00 0.00 C ATOM 79 O ILE A 5 -1.012 7.065 0.204 1.00 0.00 O ATOM 80 CB ILE A 5 -0.961 5.854 -2.989 1.00 0.00 C ATOM 81 CG1 ILE A 5 -0.275 4.650 -3.634 1.00 0.00 C ATOM 82 CG2 ILE A 5 -1.361 6.862 -4.052 1.00 0.00 C ATOM 83 CD1 ILE A 5 0.653 5.023 -4.768 1.00 0.00 C ATOM 84 HA ILE A 5 -0.145 7.623 -2.090 1.00 0.00 H ATOM 85 HB ILE A 5 -1.847 5.477 -2.479 1.00 0.00 H ATOM 86 HG12 ILE A 5 0.304 4.132 -2.870 1.00 0.00 H ATOM 87 HG13 ILE A 5 -1.043 3.981 -4.022 1.00 0.00 H ATOM 88 HD11 ILE A 5 0.086 5.533 -5.547 1.00 0.00 H ATOM 89 HD12 ILE A 5 1.435 5.684 -4.394 1.00 0.00 H ATOM 90 HD13 ILE A 5 1.105 4.120 -5.178 1.00 0.00 H ATOM 91 HG21 ILE A 5 -1.914 7.678 -3.587 1.00 0.00 H ATOM 92 HG22 ILE A 5 -0.466 7.256 -4.533 1.00 0.00 H ATOM 93 HG23 ILE A 5 -1.989 6.373 -4.796 1.00 0.00 H ATOM 94 H ILE A 5 1.672 5.442 -2.631 1.00 0.00 H ATOM 95 N THR A 6 -0.563 4.904 -0.209 1.00 0.00 N ATOM 96 CA THR A 6 -1.064 4.457 1.095 1.00 0.00 C ATOM 97 C THR A 6 -0.656 3.031 1.424 1.00 0.00 C ATOM 98 O THR A 6 -0.745 2.155 0.567 1.00 0.00 O ATOM 99 CB THR A 6 -2.600 4.504 1.128 1.00 0.00 C ATOM 100 OG1 THR A 6 -3.153 4.589 -0.181 1.00 0.00 O ATOM 101 CG2 THR A 6 -3.158 5.651 1.929 1.00 0.00 C ATOM 102 HA THR A 6 -0.626 5.135 1.827 1.00 0.00 H ATOM 103 HB THR A 6 -2.884 3.569 1.612 1.00 0.00 H ATOM 104 HG1 THR A 6 -2.825 5.412 -0.624 1.00 0.00 H ATOM 105 HG23 THR A 6 -2.754 5.616 2.941 1.00 0.00 H ATOM 106 HG21 THR A 6 -2.878 6.593 1.457 1.00 0.00 H ATOM 107 HG22 THR A 6 -4.244 5.571 1.967 1.00 0.00 H ATOM 108 H THR A 6 -0.185 4.205 -0.880 1.00 0.00 H ATOM 109 N PRO A 7 -0.282 2.758 2.697 1.00 0.00 N ATOM 110 CA PRO A 7 0.034 1.401 3.118 1.00 0.00 C ATOM 111 C PRO A 7 -1.267 0.601 3.200 1.00 0.00 C ATOM 112 O PRO A 7 -2.241 0.948 2.510 1.00 0.00 O ATOM 113 CB PRO A 7 0.689 1.602 4.484 1.00 0.00 C ATOM 114 CG PRO A 7 0.067 2.844 5.017 1.00 0.00 C ATOM 115 CD PRO A 7 -0.224 3.721 3.823 1.00 0.00 C ATOM 116 HA PRO A 7 0.688 0.848 2.444 1.00 0.00 H ATOM 117 HD3 PRO A 7 -1.175 4.240 3.942 1.00 0.00 H ATOM 118 HD2 PRO A 7 0.571 4.451 3.672 1.00 0.00 H ATOM 119 HG3 PRO A 7 0.754 3.348 5.697 1.00 0.00 H ATOM 120 HG2 PRO A 7 -0.857 2.607 5.545 1.00 0.00 H ATOM 121 HB2 PRO A 7 0.482 0.756 5.139 1.00 0.00 H ATOM 122 HB3 PRO A 7 1.767 1.725 4.380 1.00 0.00 H ATOM 123 N ASP A 8 -1.325 -0.443 4.017 1.00 0.00 N ATOM 124 CA ASP A 8 -2.568 -1.213 4.118 1.00 0.00 C ATOM 125 C ASP A 8 -3.792 -0.268 4.201 1.00 0.00 C ATOM 126 O ASP A 8 -3.900 0.509 5.148 1.00 0.00 O ATOM 127 CB ASP A 8 -2.563 -2.147 5.345 1.00 0.00 C ATOM 128 CG ASP A 8 -1.607 -3.318 5.225 1.00 0.00 C ATOM 129 OD1 ASP A 8 -1.830 -4.185 4.352 1.00 0.00 O ATOM 130 OD2 ASP A 8 -0.646 -3.380 6.017 1.00 0.00 O ATOM 131 HA ASP A 8 -2.638 -1.824 3.218 1.00 0.00 H ATOM 132 HB2 ASP A 8 -2.281 -1.562 6.220 1.00 0.00 H ATOM 133 HB3 ASP A 8 -3.571 -2.539 5.481 1.00 0.00 H ATOM 134 H ASP A 8 -0.494 -0.713 4.582 1.00 0.00 H ATOM 135 N ILE A 9 -4.708 -0.385 3.211 1.00 0.00 N ATOM 136 CA ILE A 9 -5.982 0.395 3.141 1.00 0.00 C ATOM 137 C ILE A 9 -6.079 1.491 2.008 1.00 0.00 C ATOM 138 O ILE A 9 -5.916 1.157 0.833 1.00 0.00 O ATOM 139 CB ILE A 9 -6.386 0.903 4.555 1.00 0.00 C ATOM 140 CG1 ILE A 9 -6.564 -0.322 5.455 1.00 0.00 C ATOM 141 CG2 ILE A 9 -7.674 1.711 4.560 1.00 0.00 C ATOM 142 CD1 ILE A 9 -6.034 -0.147 6.856 1.00 0.00 C ATOM 143 HA ILE A 9 -6.737 -0.314 2.802 1.00 0.00 H ATOM 144 HB ILE A 9 -5.599 1.569 4.910 1.00 0.00 H ATOM 145 HG12 ILE A 9 -7.629 -0.547 5.518 1.00 0.00 H ATOM 146 HG13 ILE A 9 -6.043 -1.162 4.995 1.00 0.00 H ATOM 147 HD11 ILE A 9 -4.966 0.066 6.815 1.00 0.00 H ATOM 148 HD12 ILE A 9 -6.553 0.681 7.339 1.00 0.00 H ATOM 149 HD13 ILE A 9 -6.202 -1.062 7.424 1.00 0.00 H ATOM 150 HG21 ILE A 9 -7.556 2.584 3.919 1.00 0.00 H ATOM 151 HG22 ILE A 9 -8.491 1.093 4.187 1.00 0.00 H ATOM 152 HG23 ILE A 9 -7.895 2.033 5.578 1.00 0.00 H ATOM 153 H ILE A 9 -4.512 -1.063 2.447 1.00 0.00 H ATOM 154 N THR A 10 -6.408 2.768 2.347 1.00 0.00 N ATOM 155 CA THR A 10 -6.601 3.874 1.355 1.00 0.00 C ATOM 156 C THR A 10 -6.451 5.262 2.023 1.00 0.00 C ATOM 157 O THR A 10 -5.791 6.159 1.508 1.00 0.00 O ATOM 158 CB THR A 10 -8.035 3.846 0.729 1.00 0.00 C ATOM 159 OG1 THR A 10 -8.992 4.413 1.611 1.00 0.00 O ATOM 160 CG2 THR A 10 -8.564 2.480 0.351 1.00 0.00 C ATOM 161 HA THR A 10 -5.840 3.719 0.590 1.00 0.00 H ATOM 162 HB THR A 10 -7.907 4.423 -0.187 1.00 0.00 H ATOM 163 HG1 THR A 10 -9.887 4.382 1.189 1.00 0.00 H ATOM 164 HG23 THR A 10 -7.864 1.996 -0.330 1.00 0.00 H ATOM 165 HG21 THR A 10 -8.676 1.874 1.250 1.00 0.00 H ATOM 166 HG22 THR A 10 -9.532 2.589 -0.138 1.00 0.00 H ATOM 167 H THR A 10 -6.533 2.989 3.356 1.00 0.00 H ATOM 168 N SER A 11 -7.180 5.405 3.124 1.00 0.00 N ATOM 169 CA SER A 11 -7.321 6.636 3.931 1.00 0.00 C ATOM 170 C SER A 11 -6.098 7.547 4.189 1.00 0.00 C ATOM 171 O SER A 11 -6.081 8.684 3.725 1.00 0.00 O ATOM 172 CB SER A 11 -7.909 6.268 5.289 1.00 0.00 C ATOM 173 OG SER A 11 -8.537 7.400 5.870 1.00 0.00 O ATOM 174 HA SER A 11 -7.952 7.247 3.286 1.00 0.00 H ATOM 175 HB2 SER A 11 -7.111 5.921 5.946 1.00 0.00 H ATOM 176 HB3 SER A 11 -8.644 5.473 5.161 1.00 0.00 H ATOM 177 HG SER A 11 -8.915 7.151 6.750 1.00 0.00 H ATOM 178 H SER A 11 -7.704 4.568 3.451 1.00 0.00 H ATOM 179 N LYS A 12 -5.182 7.127 5.072 1.00 0.00 N ATOM 180 CA LYS A 12 -4.094 8.034 5.521 1.00 0.00 C ATOM 181 C LYS A 12 -2.658 7.644 5.206 1.00 0.00 C ATOM 182 O LYS A 12 -2.367 6.670 4.513 1.00 0.00 O ATOM 183 CB LYS A 12 -4.153 8.160 7.040 1.00 0.00 C ATOM 184 CG LYS A 12 -5.436 7.658 7.649 1.00 0.00 C ATOM 185 CD LYS A 12 -5.385 7.717 9.157 1.00 0.00 C ATOM 186 CE LYS A 12 -6.727 7.335 9.735 1.00 0.00 C ATOM 187 NZ LYS A 12 -6.969 5.865 9.609 1.00 0.00 N ATOM 188 HA LYS A 12 -4.295 8.944 4.956 1.00 0.00 H ATOM 189 HB2 LYS A 12 -3.326 7.589 7.464 1.00 0.00 H ATOM 190 HB3 LYS A 12 -4.038 9.212 7.301 1.00 0.00 H ATOM 191 HG2 LYS A 12 -6.262 8.275 7.297 1.00 0.00 H ATOM 192 HG3 LYS A 12 -5.597 6.626 7.339 1.00 0.00 H ATOM 193 HD2 LYS A 12 -4.625 7.025 9.520 1.00 0.00 H ATOM 194 HD3 LYS A 12 -5.132 8.730 9.470 1.00 0.00 H ATOM 195 HE2 LYS A 12 -7.511 7.872 9.201 1.00 0.00 H ATOM 196 HE3 LYS A 12 -6.752 7.611 10.789 1.00 0.00 H ATOM 197 HZ1 LYS A 12 -6.950 5.597 8.604 1.00 0.00 H ATOM 198 HZ2 LYS A 12 -6.226 5.347 10.121 1.00 0.00 H ATOM 199 HZ3 LYS A 12 -7.898 5.632 10.014 1.00 0.00 H ATOM 200 H LYS A 12 -5.233 6.158 5.446 1.00 0.00 H ATOM 201 N ASP A 13 -1.757 8.444 5.808 1.00 0.00 N ATOM 202 CA ASP A 13 -0.329 8.245 5.689 1.00 0.00 C ATOM 203 C ASP A 13 0.174 7.215 6.678 1.00 0.00 C ATOM 204 O ASP A 13 -0.116 7.279 7.877 1.00 0.00 O ATOM 205 CB ASP A 13 0.470 9.526 5.959 1.00 0.00 C ATOM 206 CG ASP A 13 -0.142 10.796 5.420 1.00 0.00 C ATOM 207 OD1 ASP A 13 -0.724 10.759 4.325 1.00 0.00 O ATOM 208 OD2 ASP A 13 0.002 11.839 6.090 1.00 0.00 O ATOM 209 HA ASP A 13 -0.178 7.915 4.661 1.00 0.00 H ATOM 210 HB2 ASP A 13 0.576 9.635 7.038 1.00 0.00 H ATOM 211 HB3 ASP A 13 1.455 9.409 5.508 1.00 0.00 H ATOM 212 H ASP A 13 -2.103 9.239 6.383 1.00 0.00 H ATOM 213 N CYS A 14 1.000 6.321 6.169 1.00 0.00 N ATOM 214 CA CYS A 14 1.658 5.312 6.986 1.00 0.00 C ATOM 215 C CYS A 14 2.001 5.919 8.329 1.00 0.00 C ATOM 216 O CYS A 14 2.723 6.923 8.382 1.00 0.00 O ATOM 217 CB CYS A 14 2.955 4.902 6.311 1.00 0.00 C ATOM 218 SG CYS A 14 3.590 6.194 5.181 1.00 0.00 S ATOM 219 HA CYS A 14 1.001 4.451 7.110 1.00 0.00 H ATOM 220 HB2 CYS A 14 2.780 3.991 5.739 1.00 0.00 H ATOM 221 HB3 CYS A 14 3.704 4.709 7.079 1.00 0.00 H ATOM 222 H CYS A 14 1.188 6.338 5.146 1.00 0.00 H ATOM 223 N PRO A 15 1.518 5.348 9.428 1.00 0.00 N ATOM 224 CA PRO A 15 1.816 5.897 10.742 1.00 0.00 C ATOM 225 C PRO A 15 3.294 5.723 11.106 1.00 0.00 C ATOM 226 O PRO A 15 3.834 6.483 11.903 1.00 0.00 O ATOM 227 CB PRO A 15 0.879 5.126 11.666 1.00 0.00 C ATOM 228 CG PRO A 15 0.652 3.828 10.973 1.00 0.00 C ATOM 229 CD PRO A 15 0.672 4.137 9.498 1.00 0.00 C ATOM 230 HA PRO A 15 1.659 6.974 10.807 1.00 0.00 H ATOM 231 HD3 PRO A 15 1.112 3.317 8.931 1.00 0.00 H ATOM 232 HD2 PRO A 15 -0.332 4.337 9.125 1.00 0.00 H ATOM 233 HG3 PRO A 15 -0.312 3.409 11.260 1.00 0.00 H ATOM 234 HG2 PRO A 15 1.443 3.121 11.223 1.00 0.00 H ATOM 235 HB2 PRO A 15 1.343 4.967 12.639 1.00 0.00 H ATOM 236 HB3 PRO A 15 -0.061 5.663 11.796 1.00 0.00 H ATOM 237 N ASN A 16 3.950 4.748 10.471 1.00 0.00 N ATOM 238 CA ASN A 16 5.377 4.500 10.679 1.00 0.00 C ATOM 239 C ASN A 16 6.118 4.708 9.345 1.00 0.00 C ATOM 240 O ASN A 16 5.941 3.926 8.413 1.00 0.00 O ATOM 241 CB ASN A 16 5.590 3.073 11.233 1.00 0.00 C ATOM 242 CG ASN A 16 6.880 2.932 12.025 1.00 0.00 C ATOM 243 OD1 ASN A 16 7.416 3.909 12.530 1.00 0.00 O ATOM 244 ND2 ASN A 16 7.387 1.711 12.135 1.00 0.00 N ATOM 245 HA ASN A 16 5.779 5.199 11.413 1.00 0.00 H ATOM 246 HB2 ASN A 16 4.752 2.824 11.885 1.00 0.00 H ATOM 247 HB3 ASN A 16 5.617 2.375 10.396 1.00 0.00 H ATOM 248 HD22 ASN A 16 6.902 0.905 11.692 1.00 0.00 H ATOM 249 HD21 ASN A 16 8.269 1.560 12.665 1.00 0.00 H ATOM 250 H ASN A 16 3.428 4.144 9.805 1.00 0.00 H ATOM 251 N GLY A 17 6.906 5.794 9.231 1.00 0.00 N ATOM 252 CA GLY A 17 7.604 6.077 7.964 1.00 0.00 C ATOM 253 C GLY A 17 8.830 6.993 8.066 1.00 0.00 C ATOM 254 O GLY A 17 8.914 7.843 8.948 1.00 0.00 O ATOM 255 HA3 GLY A 17 6.891 6.547 7.287 1.00 0.00 H ATOM 256 HA2 GLY A 17 7.931 5.126 7.543 1.00 0.00 H ATOM 257 H GLY A 17 7.023 6.436 10.041 1.00 0.00 H ATOM 258 N HIS A 18 9.763 6.808 7.118 1.00 0.00 N ATOM 259 CA HIS A 18 11.012 7.596 7.025 1.00 0.00 C ATOM 260 C HIS A 18 11.563 7.590 5.589 1.00 0.00 C ATOM 261 O HIS A 18 11.955 8.625 5.053 1.00 0.00 O ATOM 262 CB HIS A 18 12.069 7.030 7.964 1.00 0.00 C ATOM 263 CG HIS A 18 12.798 8.080 8.726 1.00 0.00 C ATOM 264 ND1 HIS A 18 14.161 8.069 8.887 1.00 0.00 N ATOM 265 CD2 HIS A 18 12.348 9.168 9.390 1.00 0.00 C ATOM 266 CE1 HIS A 18 14.526 9.100 9.627 1.00 0.00 C ATOM 267 NE2 HIS A 18 13.443 9.785 9.943 1.00 0.00 N ATOM 268 HA HIS A 18 10.777 8.621 7.312 1.00 0.00 H ATOM 269 HB2 HIS A 18 11.581 6.362 8.674 1.00 0.00 H ATOM 270 HB3 HIS A 18 12.791 6.466 7.374 1.00 0.00 H ATOM 271 HD2 HIS A 18 11.311 9.494 9.471 1.00 0.00 H ATOM 272 HE1 HIS A 18 15.546 9.343 9.925 1.00 0.00 H ATOM 273 H HIS A 18 9.598 6.067 6.407 1.00 0.00 H ATOM 274 N VAL A 19 11.574 6.400 4.988 1.00 0.00 N ATOM 275 CA VAL A 19 12.044 6.192 3.614 1.00 0.00 C ATOM 276 C VAL A 19 10.933 5.545 2.801 1.00 0.00 C ATOM 277 O VAL A 19 10.238 4.655 3.308 1.00 0.00 O ATOM 278 CB VAL A 19 13.263 5.231 3.541 1.00 0.00 C ATOM 279 CG1 VAL A 19 14.385 5.808 2.699 1.00 0.00 C ATOM 280 CG2 VAL A 19 13.773 4.867 4.921 1.00 0.00 C ATOM 281 HA VAL A 19 12.333 7.170 3.229 1.00 0.00 H ATOM 282 HB VAL A 19 12.912 4.319 3.057 1.00 0.00 H ATOM 283 HG11 VAL A 19 14.024 5.982 1.685 1.00 0.00 H ATOM 284 HG12 VAL A 19 14.717 6.750 3.135 1.00 0.00 H ATOM 285 HG13 VAL A 19 15.217 5.105 2.674 1.00 0.00 H ATOM 286 HG21 VAL A 19 14.080 5.773 5.444 1.00 0.00 H ATOM 287 HG22 VAL A 19 12.979 4.373 5.482 1.00 0.00 H ATOM 288 HG23 VAL A 19 14.625 4.194 4.826 1.00 0.00 H ATOM 289 H VAL A 19 11.231 5.576 5.521 1.00 0.00 H ATOM 290 N CYS A 20 10.770 5.933 1.543 1.00 0.00 N ATOM 291 CA CYS A 20 9.747 5.294 0.719 1.00 0.00 C ATOM 292 C CYS A 20 10.214 3.872 0.407 1.00 0.00 C ATOM 293 O CYS A 20 10.930 3.607 -0.555 1.00 0.00 O ATOM 294 CB CYS A 20 9.444 6.112 -0.528 1.00 0.00 C ATOM 295 SG CYS A 20 8.371 7.551 -0.178 1.00 0.00 S ATOM 296 HA CYS A 20 8.801 5.241 1.258 1.00 0.00 H ATOM 297 HB2 CYS A 20 8.944 5.471 -1.254 1.00 0.00 H ATOM 298 HB3 CYS A 20 10.384 6.470 -0.948 1.00 0.00 H ATOM 299 H CYS A 20 11.366 6.687 1.146 1.00 0.00 H ATOM 300 N TYR A 21 9.869 3.000 1.336 1.00 0.00 N ATOM 301 CA TYR A 21 10.264 1.594 1.357 1.00 0.00 C ATOM 302 C TYR A 21 9.398 0.680 0.446 1.00 0.00 C ATOM 303 O TYR A 21 8.695 -0.203 0.930 1.00 0.00 O ATOM 304 CB TYR A 21 10.180 1.212 2.837 1.00 0.00 C ATOM 305 CG TYR A 21 10.801 -0.074 3.264 1.00 0.00 C ATOM 306 CD1 TYR A 21 12.175 -0.256 3.288 1.00 0.00 C ATOM 307 CD2 TYR A 21 9.993 -1.087 3.723 1.00 0.00 C ATOM 308 CE1 TYR A 21 12.718 -1.437 3.750 1.00 0.00 C ATOM 309 CE2 TYR A 21 10.523 -2.255 4.197 1.00 0.00 C ATOM 310 CZ TYR A 21 11.882 -2.430 4.206 1.00 0.00 C ATOM 311 OH TYR A 21 12.406 -3.592 4.692 1.00 0.00 O ATOM 312 HA TYR A 21 11.262 1.453 0.943 1.00 0.00 H ATOM 313 HB3 TYR A 21 9.123 1.165 3.101 1.00 0.00 H ATOM 314 HB2 TYR A 21 10.660 2.009 3.405 1.00 0.00 H ATOM 315 HD2 TYR A 21 8.911 -0.957 3.709 1.00 0.00 H ATOM 316 HE2 TYR A 21 9.867 -3.044 4.566 1.00 0.00 H ATOM 317 HE1 TYR A 21 13.798 -1.582 3.754 1.00 0.00 H ATOM 318 HD1 TYR A 21 12.832 0.541 2.939 1.00 0.00 H ATOM 319 HH TYR A 21 13.393 -3.559 4.628 1.00 0.00 H ATOM 320 H TYR A 21 9.269 3.341 2.114 1.00 0.00 H ATOM 321 N THR A 22 9.518 0.907 -0.869 1.00 0.00 N ATOM 322 CA THR A 22 8.839 0.156 -1.963 1.00 0.00 C ATOM 323 C THR A 22 8.953 -1.394 -1.744 1.00 0.00 C ATOM 324 O THR A 22 9.685 -2.079 -2.453 1.00 0.00 O ATOM 325 CB THR A 22 9.588 0.650 -3.226 1.00 0.00 C ATOM 326 OG1 THR A 22 9.736 2.073 -3.151 1.00 0.00 O ATOM 327 CG2 THR A 22 8.990 0.374 -4.594 1.00 0.00 C ATOM 328 HA THR A 22 7.765 0.331 -2.025 1.00 0.00 H ATOM 329 HB THR A 22 10.507 0.065 -3.186 1.00 0.00 H ATOM 330 HG1 THR A 22 10.254 2.307 -2.341 1.00 0.00 H ATOM 331 HG23 THR A 22 8.850 -0.700 -4.718 1.00 0.00 H ATOM 332 HG21 THR A 22 8.028 0.879 -4.677 1.00 0.00 H ATOM 333 HG22 THR A 22 9.665 0.745 -5.366 1.00 0.00 H ATOM 334 H THR A 22 10.147 1.684 -1.155 1.00 0.00 H ATOM 335 N LYS A 23 8.276 -1.912 -0.685 1.00 0.00 N ATOM 336 CA LYS A 23 8.357 -3.344 -0.277 1.00 0.00 C ATOM 337 C LYS A 23 7.387 -4.308 -0.990 1.00 0.00 C ATOM 338 O LYS A 23 6.272 -4.556 -0.521 1.00 0.00 O ATOM 339 CB LYS A 23 8.150 -3.474 1.250 1.00 0.00 C ATOM 340 CG LYS A 23 8.595 -4.821 1.820 1.00 0.00 C ATOM 341 CD LYS A 23 9.209 -4.687 3.205 1.00 0.00 C ATOM 342 CE LYS A 23 9.350 -6.039 3.878 1.00 0.00 C ATOM 343 NZ LYS A 23 9.036 -5.978 5.336 1.00 0.00 N ATOM 344 HA LYS A 23 9.357 -3.651 -0.585 1.00 0.00 H ATOM 345 HB2 LYS A 23 8.720 -2.687 1.743 1.00 0.00 H ATOM 346 HB3 LYS A 23 7.090 -3.342 1.466 1.00 0.00 H ATOM 347 HG2 LYS A 23 7.728 -5.479 1.883 1.00 0.00 H ATOM 348 HG3 LYS A 23 9.334 -5.259 1.149 1.00 0.00 H ATOM 349 HD2 LYS A 23 10.195 -4.231 3.114 1.00 0.00 H ATOM 350 HD3 LYS A 23 8.570 -4.050 3.817 1.00 0.00 H ATOM 351 HE2 LYS A 23 10.375 -6.388 3.754 1.00 0.00 H ATOM 352 HE3 LYS A 23 8.667 -6.742 3.401 1.00 0.00 H ATOM 353 HZ1 LYS A 23 9.687 -5.315 5.802 1.00 0.00 H ATOM 354 HZ2 LYS A 23 8.057 -5.653 5.465 1.00 0.00 H ATOM 355 HZ3 LYS A 23 9.146 -6.924 5.753 1.00 0.00 H ATOM 356 H LYS A 23 7.669 -1.276 -0.130 1.00 0.00 H ATOM 357 N THR A 24 7.870 -4.911 -2.072 1.00 0.00 N ATOM 358 CA THR A 24 7.120 -5.922 -2.846 1.00 0.00 C ATOM 359 C THR A 24 7.277 -7.318 -2.210 1.00 0.00 C ATOM 360 O THR A 24 7.627 -8.287 -2.879 1.00 0.00 O ATOM 361 CB THR A 24 7.657 -5.948 -4.285 1.00 0.00 C ATOM 362 OG1 THR A 24 7.533 -4.675 -4.877 1.00 0.00 O ATOM 363 CG2 THR A 24 6.977 -6.944 -5.204 1.00 0.00 C ATOM 364 HA THR A 24 6.062 -5.659 -2.845 1.00 0.00 H ATOM 365 HB THR A 24 8.697 -6.257 -4.180 1.00 0.00 H ATOM 366 HG1 THR A 24 7.883 -4.707 -5.803 1.00 0.00 H ATOM 367 HG23 THR A 24 7.054 -7.943 -4.775 1.00 0.00 H ATOM 368 HG21 THR A 24 5.927 -6.675 -5.316 1.00 0.00 H ATOM 369 HG22 THR A 24 7.463 -6.927 -6.179 1.00 0.00 H ATOM 370 H THR A 24 8.827 -4.658 -2.391 1.00 0.00 H ATOM 371 N TRP A 25 7.041 -7.412 -0.902 1.00 0.00 N ATOM 372 CA TRP A 25 7.189 -8.680 -0.178 1.00 0.00 C ATOM 373 C TRP A 25 5.878 -9.470 -0.102 1.00 0.00 C ATOM 374 O TRP A 25 4.799 -8.905 0.112 1.00 0.00 O ATOM 375 CB TRP A 25 7.774 -8.387 1.221 1.00 0.00 C ATOM 376 CG TRP A 25 7.110 -9.081 2.380 1.00 0.00 C ATOM 377 CD1 TRP A 25 5.814 -8.946 2.796 1.00 0.00 C ATOM 378 CD2 TRP A 25 7.723 -9.998 3.296 1.00 0.00 C ATOM 379 NE1 TRP A 25 5.583 -9.748 3.886 1.00 0.00 N ATOM 380 CE2 TRP A 25 6.733 -10.400 4.208 1.00 0.00 C ATOM 381 CE3 TRP A 25 9.002 -10.538 3.429 1.00 0.00 C ATOM 382 CZ2 TRP A 25 6.977 -11.299 5.232 1.00 0.00 C ATOM 383 CZ3 TRP A 25 9.244 -11.436 4.454 1.00 0.00 C ATOM 384 CH2 TRP A 25 8.231 -11.811 5.339 1.00 0.00 C ATOM 385 HA TRP A 25 7.877 -9.321 -0.729 1.00 0.00 H ATOM 386 HB2 TRP A 25 8.823 -8.685 1.212 1.00 0.00 H ATOM 387 HB3 TRP A 25 7.704 -7.313 1.392 1.00 0.00 H ATOM 388 HE1 TRP A 25 4.675 -9.842 4.385 1.00 0.00 H ATOM 389 HD1 TRP A 25 5.073 -8.297 2.330 1.00 0.00 H ATOM 390 HZ2 TRP A 25 6.190 -11.586 5.929 1.00 0.00 H ATOM 391 HH2 TRP A 25 8.450 -12.528 6.130 1.00 0.00 H ATOM 392 HZ3 TRP A 25 10.242 -11.858 4.572 1.00 0.00 H ATOM 393 HE3 TRP A 25 9.797 -10.258 2.738 1.00 0.00 H ATOM 394 H TRP A 25 6.744 -6.563 -0.380 1.00 0.00 H ATOM 395 N CYS A 26 5.994 -10.781 -0.278 1.00 0.00 N ATOM 396 CA CYS A 26 4.839 -11.675 -0.235 1.00 0.00 C ATOM 397 C CYS A 26 4.832 -12.552 1.008 1.00 0.00 C ATOM 398 O CYS A 26 3.821 -13.209 1.277 1.00 0.00 O ATOM 399 CB CYS A 26 4.802 -12.573 -1.477 1.00 0.00 C ATOM 400 SG CYS A 26 3.463 -12.166 -2.648 1.00 0.00 S ATOM 401 HA CYS A 26 3.956 -11.037 -0.209 1.00 0.00 H ATOM 402 HB2 CYS A 26 4.670 -13.605 -1.151 1.00 0.00 H ATOM 403 HB3 CYS A 26 5.754 -12.477 -1.998 1.00 0.00 H ATOM 404 H CYS A 26 6.937 -11.184 -0.452 1.00 0.00 H ATOM 405 N ASP A 27 5.952 -12.585 1.747 1.00 0.00 N ATOM 406 CA ASP A 27 6.052 -13.418 2.943 1.00 0.00 C ATOM 407 C ASP A 27 6.087 -14.888 2.518 1.00 0.00 C ATOM 408 O ASP A 27 7.101 -15.578 2.654 1.00 0.00 O ATOM 409 CB ASP A 27 4.853 -13.118 3.859 1.00 0.00 C ATOM 410 CG ASP A 27 4.972 -13.693 5.254 1.00 0.00 C ATOM 411 OD1 ASP A 27 5.993 -14.336 5.560 1.00 0.00 O ATOM 412 OD2 ASP A 27 4.031 -13.484 6.044 1.00 0.00 O ATOM 413 HA ASP A 27 6.965 -13.202 3.497 1.00 0.00 H ATOM 414 HB2 ASP A 27 4.751 -12.036 3.944 1.00 0.00 H ATOM 415 HB3 ASP A 27 3.957 -13.531 3.395 1.00 0.00 H ATOM 416 H ASP A 27 6.767 -12.005 1.462 1.00 0.00 H ATOM 417 N ALA A 28 4.975 -15.319 1.952 1.00 0.00 N ATOM 418 CA ALA A 28 4.812 -16.662 1.439 1.00 0.00 C ATOM 419 C ALA A 28 3.582 -16.724 0.516 1.00 0.00 C ATOM 420 O ALA A 28 3.639 -17.295 -0.574 1.00 0.00 O ATOM 421 CB ALA A 28 4.686 -17.645 2.597 1.00 0.00 C ATOM 422 HA ALA A 28 5.688 -16.939 0.853 1.00 0.00 H ATOM 423 HB1 ALA A 28 5.586 -17.599 3.210 1.00 0.00 H ATOM 424 HB2 ALA A 28 3.819 -17.382 3.202 1.00 0.00 H ATOM 425 HB3 ALA A 28 4.564 -18.654 2.204 1.00 0.00 H ATOM 426 H ALA A 28 4.175 -14.659 1.871 1.00 0.00 H ATOM 427 N PHE A 29 2.472 -16.123 0.981 1.00 0.00 N ATOM 428 CA PHE A 29 1.197 -16.098 0.234 1.00 0.00 C ATOM 429 C PHE A 29 0.847 -14.760 -0.391 1.00 0.00 C ATOM 430 O PHE A 29 0.444 -14.701 -1.546 1.00 0.00 O ATOM 431 CB PHE A 29 0.006 -16.317 1.160 1.00 0.00 C ATOM 432 CG PHE A 29 -0.122 -17.633 1.833 1.00 0.00 C ATOM 433 CD1 PHE A 29 -0.038 -18.818 1.128 1.00 0.00 C ATOM 434 CD2 PHE A 29 -0.385 -17.668 3.191 1.00 0.00 C ATOM 435 CE1 PHE A 29 -0.204 -20.026 1.776 1.00 0.00 C ATOM 436 CE2 PHE A 29 -0.560 -18.865 3.843 1.00 0.00 C ATOM 437 CZ PHE A 29 -0.469 -20.050 3.137 1.00 0.00 C ATOM 438 HA PHE A 29 1.357 -16.871 -0.518 1.00 0.00 H ATOM 439 HB2 PHE A 29 0.058 -15.558 1.940 1.00 0.00 H ATOM 440 HB3 PHE A 29 -0.897 -16.167 0.568 1.00 0.00 H ATOM 441 HD2 PHE A 29 -0.454 -16.735 3.750 1.00 0.00 H ATOM 442 HE2 PHE A 29 -0.770 -18.880 4.913 1.00 0.00 H ATOM 443 HZ PHE A 29 -0.605 -21.002 3.650 1.00 0.00 H ATOM 444 HE1 PHE A 29 -0.127 -20.959 1.219 1.00 0.00 H ATOM 445 HD1 PHE A 29 0.160 -18.799 0.056 1.00 0.00 H ATOM 446 H PHE A 29 2.513 -15.655 1.909 1.00 0.00 H ATOM 447 N CYS A 30 0.827 -13.722 0.459 1.00 0.00 N ATOM 448 CA CYS A 30 0.334 -12.396 0.073 1.00 0.00 C ATOM 449 C CYS A 30 -1.197 -12.438 0.283 1.00 0.00 C ATOM 450 O CYS A 30 -1.966 -12.656 -0.657 1.00 0.00 O ATOM 451 CB CYS A 30 0.699 -12.046 -1.383 1.00 0.00 C ATOM 452 SG CYS A 30 2.189 -11.010 -1.554 1.00 0.00 S ATOM 453 HA CYS A 30 0.796 -11.616 0.677 1.00 0.00 H ATOM 454 HB2 CYS A 30 -0.141 -11.512 -1.827 1.00 0.00 H ATOM 455 HB3 CYS A 30 0.865 -12.976 -1.927 1.00 0.00 H ATOM 456 H CYS A 30 1.175 -13.863 1.429 1.00 0.00 H ATOM 457 N SER A 31 -1.601 -12.331 1.565 1.00 0.00 N ATOM 458 CA SER A 31 -3.011 -12.462 1.994 1.00 0.00 C ATOM 459 C SER A 31 -3.897 -11.209 1.906 1.00 0.00 C ATOM 460 O SER A 31 -5.063 -11.286 2.301 1.00 0.00 O ATOM 461 CB SER A 31 -3.055 -12.977 3.439 1.00 0.00 C ATOM 462 OG SER A 31 -4.281 -13.641 3.706 1.00 0.00 O ATOM 463 HA SER A 31 -3.436 -13.156 1.268 1.00 0.00 H ATOM 464 HB2 SER A 31 -2.950 -12.134 4.122 1.00 0.00 H ATOM 465 HB3 SER A 31 -2.231 -13.673 3.595 1.00 0.00 H ATOM 466 HG SER A 31 -5.033 -13.011 3.570 1.00 0.00 H ATOM 467 H SER A 31 -0.881 -12.146 2.293 1.00 0.00 H ATOM 468 N ILE A 32 -3.431 -10.075 1.395 1.00 0.00 N ATOM 469 CA ILE A 32 -4.337 -8.915 1.311 1.00 0.00 C ATOM 470 C ILE A 32 -4.851 -8.739 -0.120 1.00 0.00 C ATOM 471 O ILE A 32 -4.050 -8.726 -1.044 1.00 0.00 O ATOM 472 CB ILE A 32 -3.718 -7.589 1.838 1.00 0.00 C ATOM 473 CG1 ILE A 32 -3.776 -7.520 3.377 1.00 0.00 C ATOM 474 CG2 ILE A 32 -4.500 -6.398 1.290 1.00 0.00 C ATOM 475 CD1 ILE A 32 -3.872 -8.852 4.101 1.00 0.00 C ATOM 476 HA ILE A 32 -5.172 -9.138 1.976 1.00 0.00 H ATOM 477 HB ILE A 32 -2.679 -7.559 1.509 1.00 0.00 H ATOM 478 HG12 ILE A 32 -2.873 -7.017 3.723 1.00 0.00 H ATOM 479 HG13 ILE A 32 -4.649 -6.927 3.652 1.00 0.00 H ATOM 480 HD11 ILE A 32 -4.778 -9.371 3.787 1.00 0.00 H ATOM 481 HD12 ILE A 32 -3.001 -9.460 3.858 1.00 0.00 H ATOM 482 HD13 ILE A 32 -3.906 -8.678 5.176 1.00 0.00 H ATOM 483 HG21 ILE A 32 -4.458 -6.408 0.201 1.00 0.00 H ATOM 484 HG22 ILE A 32 -5.538 -6.466 1.616 1.00 0.00 H ATOM 485 HG23 ILE A 32 -4.060 -5.473 1.664 1.00 0.00 H ATOM 486 H ILE A 32 -2.448 -10.007 1.061 1.00 0.00 H ATOM 487 N ARG A 33 -6.191 -8.616 -0.258 1.00 0.00 N ATOM 488 CA ARG A 33 -6.916 -8.440 -1.557 1.00 0.00 C ATOM 489 C ARG A 33 -6.052 -8.705 -2.797 1.00 0.00 C ATOM 490 O ARG A 33 -6.301 -9.632 -3.571 1.00 0.00 O ATOM 491 CB ARG A 33 -7.492 -7.011 -1.643 1.00 0.00 C ATOM 492 CG ARG A 33 -7.659 -6.318 -0.287 1.00 0.00 C ATOM 493 CD ARG A 33 -8.844 -6.850 0.525 1.00 0.00 C ATOM 494 NE ARG A 33 -8.903 -8.324 0.555 1.00 0.00 N ATOM 495 CZ ARG A 33 -8.861 -9.094 1.646 1.00 0.00 C ATOM 496 NH1 ARG A 33 -8.766 -8.588 2.861 1.00 0.00 N ATOM 497 NH2 ARG A 33 -8.941 -10.393 1.503 1.00 0.00 N ATOM 498 HA ARG A 33 -7.709 -9.188 -1.561 1.00 0.00 H ATOM 499 HB2 ARG A 33 -6.821 -6.408 -2.255 1.00 0.00 H ATOM 500 HB3 ARG A 33 -8.469 -7.064 -2.122 1.00 0.00 H ATOM 501 HG2 ARG A 33 -6.748 -6.467 0.292 1.00 0.00 H ATOM 502 HG3 ARG A 33 -7.808 -5.252 -0.459 1.00 0.00 H ATOM 503 HD2 ARG A 33 -9.766 -6.473 0.083 1.00 0.00 H ATOM 504 HD3 ARG A 33 -8.757 -6.484 1.548 1.00 0.00 H ATOM 505 HE ARG A 33 -8.985 -8.810 -0.361 1.00 0.00 H ATOM 506 HH12 ARG A 33 -8.736 -9.220 3.687 1.00 0.00 H ATOM 507 HH11 ARG A 33 -8.721 -7.557 2.993 1.00 0.00 H ATOM 508 HH22 ARG A 33 -8.910 -11.011 2.339 1.00 0.00 H ATOM 509 HH21 ARG A 33 -9.035 -10.807 0.554 1.00 0.00 H ATOM 510 H ARG A 33 -6.765 -8.646 0.609 1.00 0.00 H ATOM 511 N GLY A 34 -5.055 -7.863 -2.960 1.00 0.00 N ATOM 512 CA GLY A 34 -4.134 -7.948 -4.068 1.00 0.00 C ATOM 513 C GLY A 34 -3.274 -6.723 -4.125 1.00 0.00 C ATOM 514 O GLY A 34 -3.418 -5.882 -5.016 1.00 0.00 O ATOM 515 HA3 GLY A 34 -4.697 -8.036 -4.997 1.00 0.00 H ATOM 516 HA2 GLY A 34 -3.501 -8.827 -3.943 1.00 0.00 H ATOM 517 H GLY A 34 -4.925 -7.104 -2.261 1.00 0.00 H ATOM 518 N LYS A 35 -2.397 -6.629 -3.131 1.00 0.00 N ATOM 519 CA LYS A 35 -1.483 -5.504 -3.005 1.00 0.00 C ATOM 520 C LYS A 35 -1.032 -5.018 -4.360 1.00 0.00 C ATOM 521 O LYS A 35 -0.830 -5.804 -5.284 1.00 0.00 O ATOM 522 CB LYS A 35 -0.232 -5.841 -2.206 1.00 0.00 C ATOM 523 CG LYS A 35 -0.327 -6.969 -1.215 1.00 0.00 C ATOM 524 CD LYS A 35 0.089 -6.346 0.091 1.00 0.00 C ATOM 525 CE LYS A 35 1.084 -7.169 0.890 1.00 0.00 C ATOM 526 NZ LYS A 35 0.819 -7.016 2.358 1.00 0.00 N ATOM 527 HA LYS A 35 -2.047 -4.734 -2.478 1.00 0.00 H ATOM 528 HB2 LYS A 35 0.552 -6.096 -2.918 1.00 0.00 H ATOM 529 HB3 LYS A 35 0.056 -4.945 -1.656 1.00 0.00 H ATOM 530 HG2 LYS A 35 -1.347 -7.348 -1.156 1.00 0.00 H ATOM 531 HG3 LYS A 35 0.346 -7.782 -1.488 1.00 0.00 H ATOM 532 HD2 LYS A 35 0.541 -5.377 -0.122 1.00 0.00 H ATOM 533 HD3 LYS A 35 -0.803 -6.204 0.701 1.00 0.00 H ATOM 534 HE2 LYS A 35 2.095 -6.827 0.668 1.00 0.00 H ATOM 535 HE3 LYS A 35 0.988 -8.219 0.614 1.00 0.00 H ATOM 536 HZ1 LYS A 35 0.913 -6.015 2.623 1.00 0.00 H ATOM 537 HZ2 LYS A 35 -0.145 -7.344 2.571 1.00 0.00 H ATOM 538 HZ3 LYS A 35 1.506 -7.584 2.894 1.00 0.00 H ATOM 539 H LYS A 35 -2.363 -7.386 -2.418 1.00 0.00 H ATOM 540 N ARG A 36 -0.816 -3.721 -4.466 1.00 0.00 N ATOM 541 CA ARG A 36 -0.343 -3.145 -5.697 1.00 0.00 C ATOM 542 C ARG A 36 1.125 -2.857 -5.565 1.00 0.00 C ATOM 543 O ARG A 36 1.648 -1.890 -6.068 1.00 0.00 O ATOM 544 CB ARG A 36 -1.208 -1.966 -6.020 1.00 0.00 C ATOM 545 CG ARG A 36 -2.496 -2.432 -6.654 1.00 0.00 C ATOM 546 CD ARG A 36 -2.400 -2.335 -8.156 1.00 0.00 C ATOM 547 NE ARG A 36 -2.013 -3.606 -8.766 1.00 0.00 N ATOM 548 CZ ARG A 36 -1.110 -3.729 -9.726 1.00 0.00 C ATOM 549 NH1 ARG A 36 -0.393 -2.688 -10.126 1.00 0.00 N ATOM 550 NH2 ARG A 36 -0.908 -4.905 -10.262 1.00 0.00 N ATOM 551 HA ARG A 36 -0.426 -3.822 -6.548 1.00 0.00 H ATOM 552 HB2 ARG A 36 -1.433 -1.420 -5.104 1.00 0.00 H ATOM 553 HB3 ARG A 36 -0.681 -1.310 -6.712 1.00 0.00 H ATOM 554 HG2 ARG A 36 -2.683 -3.468 -6.371 1.00 0.00 H ATOM 555 HG3 ARG A 36 -3.317 -1.807 -6.304 1.00 0.00 H ATOM 556 HD2 ARG A 36 -1.656 -1.581 -8.413 1.00 0.00 H ATOM 557 HD3 ARG A 36 -3.371 -2.036 -8.552 1.00 0.00 H ATOM 558 HE ARG A 36 -2.478 -4.471 -8.423 1.00 0.00 H ATOM 559 HH12 ARG A 36 0.312 -2.802 -10.882 1.00 0.00 H ATOM 560 HH11 ARG A 36 -0.536 -1.757 -9.684 1.00 0.00 H ATOM 561 HH22 ARG A 36 -0.202 -5.018 -11.017 1.00 0.00 H ATOM 562 HH21 ARG A 36 -1.453 -5.727 -9.933 1.00 0.00 H ATOM 563 H ARG A 36 -0.990 -3.105 -3.647 1.00 0.00 H ATOM 564 N VAL A 37 1.738 -3.816 -4.913 1.00 0.00 N ATOM 565 CA VAL A 37 3.149 -3.847 -4.703 1.00 0.00 C ATOM 566 C VAL A 37 3.673 -2.629 -3.943 1.00 0.00 C ATOM 567 O VAL A 37 2.915 -1.765 -3.524 1.00 0.00 O ATOM 568 CB VAL A 37 3.850 -4.045 -6.063 1.00 0.00 C ATOM 569 CG1 VAL A 37 5.006 -4.991 -5.971 1.00 0.00 C ATOM 570 CG2 VAL A 37 2.888 -4.622 -7.096 1.00 0.00 C ATOM 571 HA VAL A 37 3.383 -4.691 -4.054 1.00 0.00 H ATOM 572 HB VAL A 37 4.200 -3.057 -6.361 1.00 0.00 H ATOM 573 HG11 VAL A 37 5.739 -4.600 -5.266 1.00 0.00 H ATOM 574 HG12 VAL A 37 4.652 -5.963 -5.627 1.00 0.00 H ATOM 575 HG13 VAL A 37 5.466 -5.097 -6.953 1.00 0.00 H ATOM 576 HG21 VAL A 37 2.520 -5.587 -6.748 1.00 0.00 H ATOM 577 HG22 VAL A 37 2.049 -3.939 -7.231 1.00 0.00 H ATOM 578 HG23 VAL A 37 3.410 -4.751 -8.044 1.00 0.00 H ATOM 579 H VAL A 37 1.166 -4.595 -4.529 1.00 0.00 H ATOM 580 N ASP A 38 4.976 -2.646 -3.771 1.00 0.00 N ATOM 581 CA ASP A 38 5.769 -1.665 -3.065 1.00 0.00 C ATOM 582 C ASP A 38 5.120 -0.306 -2.715 1.00 0.00 C ATOM 583 O ASP A 38 4.785 0.462 -3.558 1.00 0.00 O ATOM 584 CB ASP A 38 6.953 -1.364 -3.968 1.00 0.00 C ATOM 585 CG ASP A 38 6.576 -1.408 -5.502 1.00 0.00 C ATOM 586 OD1 ASP A 38 5.450 -0.971 -5.855 1.00 0.00 O ATOM 587 OD2 ASP A 38 7.399 -1.852 -6.365 1.00 0.00 O ATOM 588 HA ASP A 38 5.983 -2.116 -2.096 1.00 0.00 H ATOM 589 HB2 ASP A 38 7.330 -0.369 -3.730 1.00 0.00 H ATOM 590 HB3 ASP A 38 7.733 -2.102 -3.779 1.00 0.00 H ATOM 591 H ASP A 38 5.490 -3.449 -4.186 1.00 0.00 H ATOM 592 N LEU A 39 5.171 0.096 -1.435 1.00 0.00 N ATOM 593 CA LEU A 39 4.788 1.461 -1.043 1.00 0.00 C ATOM 594 C LEU A 39 5.772 1.949 0.005 1.00 0.00 C ATOM 595 O LEU A 39 6.427 2.989 -0.186 1.00 0.00 O ATOM 596 CB LEU A 39 3.327 1.725 -0.616 1.00 0.00 C ATOM 597 CG LEU A 39 2.306 0.599 -0.692 1.00 0.00 C ATOM 598 CD1 LEU A 39 1.673 0.417 0.662 1.00 0.00 C ATOM 599 CD2 LEU A 39 1.200 0.947 -1.666 1.00 0.00 C ATOM 600 HA LEU A 39 4.837 2.036 -1.968 1.00 0.00 H ATOM 601 HB2 LEU A 39 3.355 2.057 0.422 1.00 0.00 H ATOM 602 HB3 LEU A 39 2.954 2.533 -1.245 1.00 0.00 H ATOM 603 HG LEU A 39 2.818 -0.306 -1.018 1.00 0.00 H ATOM 604 HD21 LEU A 39 0.699 1.857 -1.335 1.00 0.00 H ATOM 605 HD22 LEU A 39 1.626 1.105 -2.657 1.00 0.00 H ATOM 606 HD23 LEU A 39 0.481 0.129 -1.705 1.00 0.00 H ATOM 607 HD11 LEU A 39 2.443 0.166 1.391 1.00 0.00 H ATOM 608 HD12 LEU A 39 1.179 1.342 0.958 1.00 0.00 H ATOM 609 HD13 LEU A 39 0.940 -0.389 0.614 1.00 0.00 H ATOM 610 H LEU A 39 5.488 -0.573 -0.704 1.00 0.00 H ATOM 611 N GLY A 40 5.943 1.188 1.070 1.00 0.00 N ATOM 612 CA GLY A 40 6.926 1.567 2.043 1.00 0.00 C ATOM 613 C GLY A 40 6.392 2.213 3.284 1.00 0.00 C ATOM 614 O GLY A 40 5.219 2.092 3.623 1.00 0.00 O ATOM 615 HA3 GLY A 40 7.614 2.267 1.570 1.00 0.00 H ATOM 616 HA2 GLY A 40 7.469 0.669 2.339 1.00 0.00 H ATOM 617 H GLY A 40 5.374 0.327 1.201 1.00 0.00 H ATOM 618 N CYS A 41 7.310 2.869 3.980 1.00 0.00 N ATOM 619 CA CYS A 41 7.059 3.538 5.248 1.00 0.00 C ATOM 620 C CYS A 41 7.445 2.585 6.345 1.00 0.00 C ATOM 621 O CYS A 41 6.628 1.864 6.907 1.00 0.00 O ATOM 622 CB CYS A 41 5.631 4.025 5.424 1.00 0.00 C ATOM 623 SG CYS A 41 5.161 5.330 4.259 1.00 0.00 S ATOM 624 HA CYS A 41 7.660 4.447 5.278 1.00 0.00 H ATOM 625 HB2 CYS A 41 5.521 4.411 6.437 1.00 0.00 H ATOM 626 HB3 CYS A 41 4.958 3.179 5.284 1.00 0.00 H ATOM 627 H CYS A 41 8.275 2.908 3.594 1.00 0.00 H ATOM 628 N ALA A 42 8.732 2.590 6.586 1.00 0.00 N ATOM 629 CA ALA A 42 9.394 1.760 7.566 1.00 0.00 C ATOM 630 C ALA A 42 10.812 2.316 7.687 1.00 0.00 C ATOM 631 O ALA A 42 11.065 3.419 7.192 1.00 0.00 O ATOM 632 CB ALA A 42 9.367 0.286 7.133 1.00 0.00 C ATOM 633 HA ALA A 42 8.896 1.783 8.535 1.00 0.00 H ATOM 634 HB1 ALA A 42 8.333 -0.043 7.032 1.00 0.00 H ATOM 635 HB2 ALA A 42 9.879 0.180 6.176 1.00 0.00 H ATOM 636 HB3 ALA A 42 9.871 -0.322 7.885 1.00 0.00 H ATOM 637 H ALA A 42 9.323 3.241 6.030 1.00 0.00 H ATOM 638 N ALA A 43 11.733 1.617 8.319 1.00 0.00 N ATOM 639 CA ALA A 43 13.079 2.165 8.439 1.00 0.00 C ATOM 640 C ALA A 43 14.155 1.340 7.726 1.00 0.00 C ATOM 641 O ALA A 43 14.071 0.119 7.639 1.00 0.00 O ATOM 642 CB ALA A 43 13.448 2.327 9.906 1.00 0.00 C ATOM 643 HA ALA A 43 13.053 3.134 7.940 1.00 0.00 H ATOM 644 HB1 ALA A 43 12.741 3.005 10.384 1.00 0.00 H ATOM 645 HB2 ALA A 43 13.411 1.355 10.398 1.00 0.00 H ATOM 646 HB3 ALA A 43 14.455 2.737 9.983 1.00 0.00 H ATOM 647 H ALA A 43 11.503 0.688 8.726 1.00 0.00 H ATOM 648 N THR A 44 15.197 2.059 7.283 1.00 0.00 N ATOM 649 CA THR A 44 16.404 1.496 6.629 1.00 0.00 C ATOM 650 C THR A 44 16.184 0.638 5.370 1.00 0.00 C ATOM 651 O THR A 44 15.071 0.368 4.922 1.00 0.00 O ATOM 652 CB THR A 44 17.220 0.631 7.622 1.00 0.00 C ATOM 653 OG1 THR A 44 16.447 -0.423 8.168 1.00 0.00 O ATOM 654 CG2 THR A 44 17.846 1.391 8.771 1.00 0.00 C ATOM 655 HA THR A 44 16.929 2.395 6.307 1.00 0.00 H ATOM 656 HB THR A 44 18.029 0.242 7.003 1.00 0.00 H ATOM 657 HG1 THR A 44 15.671 -0.045 8.652 1.00 0.00 H ATOM 658 HG23 THR A 44 18.448 2.210 8.378 1.00 0.00 H ATOM 659 HG21 THR A 44 17.060 1.791 9.411 1.00 0.00 H ATOM 660 HG22 THR A 44 18.479 0.717 9.348 1.00 0.00 H ATOM 661 H THR A 44 15.156 3.091 7.408 1.00 0.00 H ATOM 662 N CYS A 45 17.336 0.163 4.872 1.00 0.00 N ATOM 663 CA CYS A 45 17.458 -0.751 3.736 1.00 0.00 C ATOM 664 C CYS A 45 18.301 -1.920 4.252 1.00 0.00 C ATOM 665 O CYS A 45 19.478 -2.059 3.914 1.00 0.00 O ATOM 666 CB CYS A 45 18.155 -0.078 2.542 1.00 0.00 C ATOM 667 SG CYS A 45 17.327 -0.354 0.947 1.00 0.00 S ATOM 668 HA CYS A 45 16.479 -1.069 3.378 1.00 0.00 H ATOM 669 HB2 CYS A 45 19.170 -0.469 2.473 1.00 0.00 H ATOM 670 HB3 CYS A 45 18.192 0.995 2.728 1.00 0.00 H ATOM 671 H CYS A 45 18.216 0.470 5.332 1.00 0.00 H ATOM 672 N PRO A 46 17.717 -2.713 5.171 1.00 0.00 N ATOM 673 CA PRO A 46 18.420 -3.815 5.849 1.00 0.00 C ATOM 674 C PRO A 46 18.572 -5.122 5.057 1.00 0.00 C ATOM 675 O PRO A 46 19.440 -5.928 5.383 1.00 0.00 O ATOM 676 CB PRO A 46 17.586 -4.020 7.113 1.00 0.00 C ATOM 677 CG PRO A 46 16.211 -3.552 6.772 1.00 0.00 C ATOM 678 CD PRO A 46 16.345 -2.530 5.680 1.00 0.00 C ATOM 679 HA PRO A 46 19.463 -3.548 6.017 1.00 0.00 H ATOM 680 HD3 PRO A 46 15.614 -2.710 4.892 1.00 0.00 H ATOM 681 HD2 PRO A 46 16.211 -1.523 6.075 1.00 0.00 H ATOM 682 HG3 PRO A 46 15.741 -3.103 7.647 1.00 0.00 H ATOM 683 HG2 PRO A 46 15.606 -4.390 6.426 1.00 0.00 H ATOM 684 HB2 PRO A 46 17.571 -5.074 7.391 1.00 0.00 H ATOM 685 HB3 PRO A 46 17.994 -3.434 7.937 1.00 0.00 H ATOM 686 N THR A 47 17.772 -5.338 4.017 1.00 0.00 N ATOM 687 CA THR A 47 17.913 -6.563 3.214 1.00 0.00 C ATOM 688 C THR A 47 17.639 -6.315 1.737 1.00 0.00 C ATOM 689 O THR A 47 18.558 -6.410 0.924 1.00 0.00 O ATOM 690 CB THR A 47 17.062 -7.731 3.743 1.00 0.00 C ATOM 691 OG1 THR A 47 17.095 -8.813 2.828 1.00 0.00 O ATOM 692 CG2 THR A 47 15.607 -7.410 3.990 1.00 0.00 C ATOM 693 HA THR A 47 18.957 -6.861 3.316 1.00 0.00 H ATOM 694 HB THR A 47 17.513 -7.974 4.705 1.00 0.00 H ATOM 695 HG1 THR A 47 16.545 -9.557 3.179 1.00 0.00 H ATOM 696 HG23 THR A 47 15.534 -6.579 4.692 1.00 0.00 H ATOM 697 HG21 THR A 47 15.132 -7.135 3.048 1.00 0.00 H ATOM 698 HG22 THR A 47 15.109 -8.285 4.408 1.00 0.00 H ATOM 699 H THR A 47 17.043 -4.638 3.770 1.00 0.00 H ATOM 700 N VAL A 48 16.394 -5.988 1.383 1.00 0.00 N ATOM 701 CA VAL A 48 16.049 -5.723 -0.014 1.00 0.00 C ATOM 702 C VAL A 48 16.504 -6.867 -0.938 1.00 0.00 C ATOM 703 O VAL A 48 17.410 -6.692 -1.757 1.00 0.00 O ATOM 704 CB VAL A 48 16.684 -4.398 -0.485 1.00 0.00 C ATOM 705 CG1 VAL A 48 16.015 -3.919 -1.747 1.00 0.00 C ATOM 706 CG2 VAL A 48 16.592 -3.329 0.592 1.00 0.00 C ATOM 707 HA VAL A 48 14.963 -5.648 -0.071 1.00 0.00 H ATOM 708 HB VAL A 48 17.739 -4.585 -0.688 1.00 0.00 H ATOM 709 HG11 VAL A 48 16.135 -4.670 -2.528 1.00 0.00 H ATOM 710 HG12 VAL A 48 14.954 -3.758 -1.556 1.00 0.00 H ATOM 711 HG13 VAL A 48 16.474 -2.983 -2.067 1.00 0.00 H ATOM 712 HG21 VAL A 48 15.545 -3.147 0.832 1.00 0.00 H ATOM 713 HG22 VAL A 48 17.117 -3.668 1.485 1.00 0.00 H ATOM 714 HG23 VAL A 48 17.048 -2.408 0.228 1.00 0.00 H ATOM 715 H VAL A 48 15.656 -5.920 2.113 1.00 0.00 H ATOM 716 N LYS A 49 15.876 -8.044 -0.786 1.00 0.00 N ATOM 717 CA LYS A 49 16.221 -9.230 -1.600 1.00 0.00 C ATOM 718 C LYS A 49 15.344 -10.453 -1.239 1.00 0.00 C ATOM 719 O LYS A 49 14.206 -10.287 -0.794 1.00 0.00 O ATOM 720 CB LYS A 49 17.715 -9.570 -1.447 1.00 0.00 C ATOM 721 CG LYS A 49 18.373 -8.921 -0.246 1.00 0.00 C ATOM 722 CD LYS A 49 19.238 -9.900 0.533 1.00 0.00 C ATOM 723 CE LYS A 49 20.555 -9.277 0.973 1.00 0.00 C ATOM 724 NZ LYS A 49 21.026 -8.206 0.040 1.00 0.00 N ATOM 725 HA LYS A 49 16.020 -8.983 -2.642 1.00 0.00 H ATOM 726 HB2 LYS A 49 17.813 -10.651 -1.350 1.00 0.00 H ATOM 727 HB3 LYS A 49 18.236 -9.239 -2.345 1.00 0.00 H ATOM 728 HG2 LYS A 49 18.998 -8.097 -0.590 1.00 0.00 H ATOM 729 HG3 LYS A 49 17.596 -8.535 0.415 1.00 0.00 H ATOM 730 HD2 LYS A 49 18.691 -10.226 1.417 1.00 0.00 H ATOM 731 HD3 LYS A 49 19.451 -10.762 -0.100 1.00 0.00 H ATOM 732 HE2 LYS A 49 21.313 -10.059 1.019 1.00 0.00 H ATOM 733 HE3 LYS A 49 20.422 -8.843 1.964 1.00 0.00 H ATOM 734 HZ1 LYS A 49 21.165 -8.610 -0.908 1.00 0.00 H ATOM 735 HZ2 LYS A 49 20.314 -7.449 -0.005 1.00 0.00 H ATOM 736 HZ3 LYS A 49 21.926 -7.817 0.387 1.00 0.00 H ATOM 737 H LYS A 49 15.123 -8.124 -0.073 1.00 0.00 H ATOM 738 N THR A 50 15.869 -11.681 -1.463 1.00 0.00 N ATOM 739 CA THR A 50 15.116 -12.927 -1.187 1.00 0.00 C ATOM 740 C THR A 50 13.773 -12.851 -1.930 1.00 0.00 C ATOM 741 O THR A 50 13.724 -12.316 -3.031 1.00 0.00 O ATOM 742 CB THR A 50 14.910 -13.137 0.337 1.00 0.00 C ATOM 743 OG1 THR A 50 15.104 -11.943 1.051 1.00 0.00 O ATOM 744 CG2 THR A 50 15.817 -14.179 0.962 1.00 0.00 C ATOM 745 HA THR A 50 15.684 -13.787 -1.542 1.00 0.00 H ATOM 746 HB THR A 50 13.881 -13.490 0.410 1.00 0.00 H ATOM 747 HG1 THR A 50 14.456 -11.263 0.737 1.00 0.00 H ATOM 748 HG23 THR A 50 15.697 -15.126 0.435 1.00 0.00 H ATOM 749 HG21 THR A 50 16.853 -13.849 0.887 1.00 0.00 H ATOM 750 HG22 THR A 50 15.550 -14.309 2.011 1.00 0.00 H ATOM 751 H THR A 50 16.835 -11.752 -1.842 1.00 0.00 H ATOM 752 N GLY A 51 12.672 -13.323 -1.335 1.00 0.00 N ATOM 753 CA GLY A 51 11.383 -13.193 -1.995 1.00 0.00 C ATOM 754 C GLY A 51 10.725 -11.865 -1.632 1.00 0.00 C ATOM 755 O GLY A 51 9.499 -11.772 -1.544 1.00 0.00 O ATOM 756 HA3 GLY A 51 10.735 -14.012 -1.681 1.00 0.00 H ATOM 757 HA2 GLY A 51 11.527 -13.239 -3.075 1.00 0.00 H ATOM 758 H GLY A 51 12.738 -13.781 -0.404 1.00 0.00 H ATOM 759 N VAL A 52 11.564 -10.846 -1.386 1.00 0.00 N ATOM 760 CA VAL A 52 11.116 -9.513 -0.988 1.00 0.00 C ATOM 761 C VAL A 52 11.713 -8.413 -1.877 1.00 0.00 C ATOM 762 O VAL A 52 12.781 -7.876 -1.566 1.00 0.00 O ATOM 763 CB VAL A 52 11.560 -9.232 0.467 1.00 0.00 C ATOM 764 CG1 VAL A 52 10.805 -8.065 1.076 1.00 0.00 C ATOM 765 CG2 VAL A 52 11.410 -10.474 1.323 1.00 0.00 C ATOM 766 HA VAL A 52 10.031 -9.498 -1.086 1.00 0.00 H ATOM 767 HB VAL A 52 12.614 -8.955 0.437 1.00 0.00 H ATOM 768 HG11 VAL A 52 10.987 -7.168 0.484 1.00 0.00 H ATOM 769 HG12 VAL A 52 9.738 -8.288 1.082 1.00 0.00 H ATOM 770 HG13 VAL A 52 11.150 -7.904 2.098 1.00 0.00 H ATOM 771 HG21 VAL A 52 10.366 -10.787 1.327 1.00 0.00 H ATOM 772 HG22 VAL A 52 12.028 -11.273 0.914 1.00 0.00 H ATOM 773 HG23 VAL A 52 11.728 -10.252 2.342 1.00 0.00 H ATOM 774 H VAL A 52 12.586 -11.014 -1.484 1.00 0.00 H ATOM 775 N ASP A 53 11.023 -8.050 -2.954 1.00 0.00 N ATOM 776 CA ASP A 53 11.511 -6.984 -3.830 1.00 0.00 C ATOM 777 C ASP A 53 11.285 -5.623 -3.158 1.00 0.00 C ATOM 778 O ASP A 53 10.157 -5.143 -3.061 1.00 0.00 O ATOM 779 CB ASP A 53 10.813 -7.053 -5.193 1.00 0.00 C ATOM 780 CG ASP A 53 11.692 -7.667 -6.262 1.00 0.00 C ATOM 781 OD1 ASP A 53 12.897 -7.342 -6.301 1.00 0.00 O ATOM 782 OD2 ASP A 53 11.175 -8.477 -7.055 1.00 0.00 O ATOM 783 HA ASP A 53 12.580 -7.114 -3.998 1.00 0.00 H ATOM 784 HB2 ASP A 53 9.910 -7.655 -5.094 1.00 0.00 H ATOM 785 HB3 ASP A 53 10.543 -6.043 -5.500 1.00 0.00 H ATOM 786 H ASP A 53 10.127 -8.529 -3.176 1.00 0.00 H ATOM 787 N ILE A 54 12.354 -5.028 -2.641 1.00 0.00 N ATOM 788 CA ILE A 54 12.242 -3.751 -1.930 1.00 0.00 C ATOM 789 C ILE A 54 12.926 -2.583 -2.660 1.00 0.00 C ATOM 790 O ILE A 54 14.143 -2.530 -2.758 1.00 0.00 O ATOM 791 CB ILE A 54 12.862 -3.851 -0.517 1.00 0.00 C ATOM 792 CG1 ILE A 54 11.869 -4.387 0.503 1.00 0.00 C ATOM 793 CG2 ILE A 54 13.358 -2.490 -0.060 1.00 0.00 C ATOM 794 CD1 ILE A 54 12.497 -4.586 1.866 1.00 0.00 C ATOM 795 HA ILE A 54 11.173 -3.547 -1.877 1.00 0.00 H ATOM 796 HB ILE A 54 13.697 -4.549 -0.583 1.00 0.00 H ATOM 797 HG12 ILE A 54 11.045 -3.679 0.596 1.00 0.00 H ATOM 798 HG13 ILE A 54 11.486 -5.344 0.150 1.00 0.00 H ATOM 799 HD11 ILE A 54 13.318 -5.299 1.786 1.00 0.00 H ATOM 800 HD12 ILE A 54 12.877 -3.632 2.232 1.00 0.00 H ATOM 801 HD13 ILE A 54 11.747 -4.970 2.558 1.00 0.00 H ATOM 802 HG21 ILE A 54 14.115 -2.128 -0.756 1.00 0.00 H ATOM 803 HG22 ILE A 54 12.523 -1.790 -0.033 1.00 0.00 H ATOM 804 HG23 ILE A 54 13.791 -2.578 0.936 1.00 0.00 H ATOM 805 H ILE A 54 13.287 -5.476 -2.742 1.00 0.00 H ATOM 806 N GLN A 55 12.157 -1.612 -3.117 1.00 0.00 N ATOM 807 CA GLN A 55 12.747 -0.441 -3.770 1.00 0.00 C ATOM 808 C GLN A 55 12.908 0.729 -2.779 1.00 0.00 C ATOM 809 O GLN A 55 12.439 1.844 -3.022 1.00 0.00 O ATOM 810 CB GLN A 55 11.894 -0.018 -4.955 1.00 0.00 C ATOM 811 CG GLN A 55 12.674 0.711 -6.012 1.00 0.00 C ATOM 812 CD GLN A 55 13.015 -0.168 -7.182 1.00 0.00 C ATOM 813 OE1 GLN A 55 12.767 -1.367 -7.173 1.00 0.00 O ATOM 814 NE2 GLN A 55 13.593 0.430 -8.193 1.00 0.00 N ATOM 815 HA GLN A 55 13.740 -0.716 -4.127 1.00 0.00 H ATOM 816 HB2 GLN A 55 11.453 -0.909 -5.401 1.00 0.00 H ATOM 817 HB3 GLN A 55 11.100 0.637 -4.595 1.00 0.00 H ATOM 818 HG2 GLN A 55 12.080 1.553 -6.368 1.00 0.00 H ATOM 819 HG3 GLN A 55 13.599 1.082 -5.571 1.00 0.00 H ATOM 820 HE22 GLN A 55 13.783 1.452 -8.153 1.00 0.00 H ATOM 821 HE21 GLN A 55 13.862 -0.117 -9.036 1.00 0.00 H ATOM 822 H GLN A 55 11.124 -1.679 -3.013 1.00 0.00 H ATOM 823 N CYS A 56 13.570 0.461 -1.654 1.00 0.00 N ATOM 824 CA CYS A 56 13.784 1.479 -0.612 1.00 0.00 C ATOM 825 C CYS A 56 14.444 2.756 -1.163 1.00 0.00 C ATOM 826 O CYS A 56 15.598 2.753 -1.588 1.00 0.00 O ATOM 827 CB CYS A 56 14.594 0.881 0.550 1.00 0.00 C ATOM 828 SG CYS A 56 16.340 1.389 0.621 1.00 0.00 S ATOM 829 HA CYS A 56 12.806 1.782 -0.238 1.00 0.00 H ATOM 830 HB2 CYS A 56 14.562 -0.205 0.460 1.00 0.00 H ATOM 831 HB3 CYS A 56 14.117 1.181 1.483 1.00 0.00 H ATOM 832 H CYS A 56 13.947 -0.497 -1.507 1.00 0.00 H ATOM 833 N CYS A 57 13.675 3.849 -1.161 1.00 0.00 N ATOM 834 CA CYS A 57 14.144 5.150 -1.667 1.00 0.00 C ATOM 835 C CYS A 57 13.868 6.290 -0.681 1.00 0.00 C ATOM 836 O CYS A 57 12.735 6.474 -0.236 1.00 0.00 O ATOM 837 CB CYS A 57 13.437 5.488 -2.978 1.00 0.00 C ATOM 838 SG CYS A 57 11.617 5.554 -2.823 1.00 0.00 S ATOM 839 HA CYS A 57 15.221 5.058 -1.811 1.00 0.00 H ATOM 840 HB2 CYS A 57 13.694 4.728 -3.716 1.00 0.00 H ATOM 841 HB3 CYS A 57 13.791 6.460 -3.321 1.00 0.00 H ATOM 842 H CYS A 57 12.707 3.778 -0.787 1.00 0.00 H ATOM 843 N SER A 58 14.896 7.072 -0.367 1.00 0.00 N ATOM 844 CA SER A 58 14.747 8.212 0.548 1.00 0.00 C ATOM 845 C SER A 58 14.561 9.536 -0.205 1.00 0.00 C ATOM 846 O SER A 58 15.131 10.556 0.170 1.00 0.00 O ATOM 847 CB SER A 58 15.960 8.309 1.473 1.00 0.00 C ATOM 848 OG SER A 58 15.561 8.544 2.817 1.00 0.00 O ATOM 849 HA SER A 58 13.848 8.037 1.139 1.00 0.00 H ATOM 850 HB2 SER A 58 16.596 9.130 1.141 1.00 0.00 H ATOM 851 HB3 SER A 58 16.520 7.375 1.426 1.00 0.00 H ATOM 852 HG SER A 58 16.364 8.602 3.393 1.00 0.00 H ATOM 853 H SER A 58 15.830 6.872 -0.779 1.00 0.00 H ATOM 854 N THR A 59 13.736 9.525 -1.249 1.00 0.00 N ATOM 855 CA THR A 59 13.460 10.748 -2.012 1.00 0.00 C ATOM 856 C THR A 59 12.264 11.489 -1.390 1.00 0.00 C ATOM 857 O THR A 59 11.619 10.966 -0.477 1.00 0.00 O ATOM 858 CB THR A 59 13.147 10.431 -3.483 1.00 0.00 C ATOM 859 OG1 THR A 59 13.549 11.497 -4.326 1.00 0.00 O ATOM 860 CG2 THR A 59 11.676 10.186 -3.730 1.00 0.00 C ATOM 861 HA THR A 59 14.351 11.375 -1.975 1.00 0.00 H ATOM 862 HB THR A 59 13.702 9.521 -3.710 1.00 0.00 H ATOM 863 HG1 THR A 59 13.338 11.270 -5.266 1.00 0.00 H ATOM 864 HG23 THR A 59 11.333 9.369 -3.095 1.00 0.00 H ATOM 865 HG21 THR A 59 11.114 11.090 -3.496 1.00 0.00 H ATOM 866 HG22 THR A 59 11.524 9.923 -4.777 1.00 0.00 H ATOM 867 H THR A 59 13.279 8.634 -1.529 1.00 0.00 H ATOM 868 N ASP A 60 11.965 12.681 -1.915 1.00 0.00 N ATOM 869 CA ASP A 60 10.831 13.498 -1.448 1.00 0.00 C ATOM 870 C ASP A 60 9.496 12.970 -1.996 1.00 0.00 C ATOM 871 O ASP A 60 8.530 12.785 -1.248 1.00 0.00 O ATOM 872 CB ASP A 60 11.005 14.962 -1.906 1.00 0.00 C ATOM 873 CG ASP A 60 11.874 15.787 -0.984 1.00 0.00 C ATOM 874 OD1 ASP A 60 13.085 15.508 -0.907 1.00 0.00 O ATOM 875 OD2 ASP A 60 11.344 16.725 -0.353 1.00 0.00 O ATOM 876 HA ASP A 60 10.816 13.442 -0.360 1.00 0.00 H ATOM 877 HB2 ASP A 60 11.458 14.961 -2.897 1.00 0.00 H ATOM 878 HB3 ASP A 60 10.020 15.426 -1.958 1.00 0.00 H ATOM 879 H ASP A 60 12.558 13.048 -2.686 1.00 0.00 H ATOM 880 N ASN A 61 9.430 12.769 -3.315 1.00 0.00 N ATOM 881 CA ASN A 61 8.193 12.315 -3.953 1.00 0.00 C ATOM 882 C ASN A 61 8.256 10.878 -4.455 1.00 0.00 C ATOM 883 O ASN A 61 7.892 10.587 -5.599 1.00 0.00 O ATOM 884 CB ASN A 61 7.771 13.265 -5.093 1.00 0.00 C ATOM 885 CG ASN A 61 8.859 14.239 -5.503 1.00 0.00 C ATOM 886 OD1 ASN A 61 10.041 13.904 -5.482 1.00 0.00 O ATOM 887 ND2 ASN A 61 8.474 15.445 -5.891 1.00 0.00 N ATOM 888 HA ASN A 61 7.435 12.336 -3.170 1.00 0.00 H ATOM 889 HB2 ASN A 61 7.501 12.664 -5.961 1.00 0.00 H ATOM 890 HB3 ASN A 61 6.903 13.836 -4.763 1.00 0.00 H ATOM 891 HD22 ASN A 61 7.464 15.692 -5.895 1.00 0.00 H ATOM 892 HD21 ASN A 61 9.182 16.145 -6.191 1.00 0.00 H ATOM 893 H ASN A 61 10.273 12.938 -3.900 1.00 0.00 H ATOM 894 N CYS A 62 8.631 9.957 -3.583 1.00 0.00 N ATOM 895 CA CYS A 62 8.614 8.565 -3.963 1.00 0.00 C ATOM 896 C CYS A 62 7.143 8.154 -3.987 1.00 0.00 C ATOM 897 O CYS A 62 6.592 7.794 -2.955 1.00 0.00 O ATOM 898 CB CYS A 62 9.448 7.711 -3.004 1.00 0.00 C ATOM 899 SG CYS A 62 11.119 7.339 -3.649 1.00 0.00 S ATOM 900 HA CYS A 62 9.069 8.411 -4.941 1.00 0.00 H ATOM 901 HB2 CYS A 62 8.925 6.771 -2.831 1.00 0.00 H ATOM 902 HB3 CYS A 62 9.551 8.247 -2.061 1.00 0.00 H ATOM 903 H CYS A 62 8.937 10.235 -2.628 1.00 0.00 H ATOM 904 N ASN A 63 6.542 8.316 -5.192 1.00 0.00 N ATOM 905 CA ASN A 63 5.111 8.058 -5.538 1.00 0.00 C ATOM 906 C ASN A 63 4.829 8.796 -6.878 1.00 0.00 C ATOM 907 O ASN A 63 4.405 9.957 -6.906 1.00 0.00 O ATOM 908 CB ASN A 63 4.121 8.438 -4.387 1.00 0.00 C ATOM 909 CG ASN A 63 3.020 9.408 -4.763 1.00 0.00 C ATOM 910 OD1 ASN A 63 2.267 9.177 -5.704 1.00 0.00 O ATOM 911 ND2 ASN A 63 2.882 10.476 -3.991 1.00 0.00 N ATOM 912 HA ASN A 63 4.939 6.989 -5.665 1.00 0.00 H ATOM 913 HB2 ASN A 63 3.653 7.520 -4.031 1.00 0.00 H ATOM 914 HB3 ASN A 63 4.701 8.885 -3.580 1.00 0.00 H ATOM 915 HD22 ASN A 63 3.541 10.637 -3.203 1.00 0.00 H ATOM 916 HD21 ASN A 63 2.115 11.154 -4.173 1.00 0.00 H ATOM 917 H ASN A 63 7.147 8.660 -5.965 1.00 0.00 H ATOM 918 N PRO A 64 5.203 8.138 -8.017 1.00 0.00 N ATOM 919 CA PRO A 64 5.123 8.724 -9.383 1.00 0.00 C ATOM 920 C PRO A 64 3.770 8.574 -10.111 1.00 0.00 C ATOM 921 O PRO A 64 3.518 7.593 -10.823 1.00 0.00 O ATOM 922 CB PRO A 64 6.235 7.968 -10.109 1.00 0.00 C ATOM 923 CG PRO A 64 6.253 6.617 -9.479 1.00 0.00 C ATOM 924 CD PRO A 64 5.851 6.808 -8.040 1.00 0.00 C ATOM 925 HA PRO A 64 5.228 9.809 -9.351 1.00 0.00 H ATOM 926 HD3 PRO A 64 5.152 6.032 -7.727 1.00 0.00 H ATOM 927 HD2 PRO A 64 6.725 6.792 -7.389 1.00 0.00 H ATOM 928 HG3 PRO A 64 7.253 6.188 -9.537 1.00 0.00 H ATOM 929 HG2 PRO A 64 5.547 5.957 -9.983 1.00 0.00 H ATOM 930 HB2 PRO A 64 6.016 7.892 -11.174 1.00 0.00 H ATOM 931 HB3 PRO A 64 7.193 8.469 -9.971 1.00 0.00 H ATOM 932 N PHE A 65 2.928 9.589 -9.927 1.00 0.00 N ATOM 933 CA PHE A 65 1.591 9.663 -10.519 1.00 0.00 C ATOM 934 C PHE A 65 0.583 8.927 -9.643 1.00 0.00 C ATOM 935 O PHE A 65 0.774 7.776 -9.258 1.00 0.00 O ATOM 936 CB PHE A 65 1.571 9.233 -11.982 1.00 0.00 C ATOM 937 CG PHE A 65 2.101 10.355 -12.802 1.00 0.00 C ATOM 938 CD1 PHE A 65 1.268 11.338 -13.303 1.00 0.00 C ATOM 939 CD2 PHE A 65 3.461 10.471 -12.985 1.00 0.00 C ATOM 940 CE1 PHE A 65 1.796 12.423 -13.981 1.00 0.00 C ATOM 941 CE2 PHE A 65 3.997 11.538 -13.670 1.00 0.00 C ATOM 942 CZ PHE A 65 3.166 12.520 -14.168 1.00 0.00 C ATOM 943 HA PHE A 65 1.284 10.709 -10.544 1.00 0.00 H ATOM 944 HB2 PHE A 65 2.196 8.350 -12.116 1.00 0.00 H ATOM 945 HB3 PHE A 65 0.550 9.004 -12.286 1.00 0.00 H ATOM 946 HD2 PHE A 65 4.124 9.706 -12.581 1.00 0.00 H ATOM 947 HE2 PHE A 65 5.075 11.607 -13.818 1.00 0.00 H ATOM 948 HZ PHE A 65 3.585 13.370 -14.707 1.00 0.00 H ATOM 949 HE1 PHE A 65 1.136 13.200 -14.367 1.00 0.00 H ATOM 950 HD1 PHE A 65 0.190 11.258 -13.163 1.00 0.00 H ATOM 951 H PHE A 65 3.239 10.378 -9.325 1.00 0.00 H ATOM 952 N PRO A 66 -0.480 9.647 -9.266 1.00 0.00 N ATOM 953 CA PRO A 66 -1.529 9.160 -8.346 1.00 0.00 C ATOM 954 C PRO A 66 -2.418 8.027 -8.856 1.00 0.00 C ATOM 955 O PRO A 66 -3.613 7.981 -8.531 1.00 0.00 O ATOM 956 CB PRO A 66 -2.384 10.398 -8.078 1.00 0.00 C ATOM 957 CG PRO A 66 -2.003 11.419 -9.092 1.00 0.00 C ATOM 958 CD PRO A 66 -0.686 11.033 -9.678 1.00 0.00 C ATOM 959 HA PRO A 66 -1.048 8.716 -7.475 1.00 0.00 H ATOM 960 HD3 PRO A 66 -0.713 11.110 -10.765 1.00 0.00 H ATOM 961 HD2 PRO A 66 0.108 11.671 -9.289 1.00 0.00 H ATOM 962 HG3 PRO A 66 -1.923 12.397 -8.618 1.00 0.00 H ATOM 963 HG2 PRO A 66 -2.758 11.458 -9.877 1.00 0.00 H ATOM 964 HB2 PRO A 66 -3.441 10.151 -8.174 1.00 0.00 H ATOM 965 HB3 PRO A 66 -2.191 10.777 -7.074 1.00 0.00 H ATOM 966 N THR A 67 -1.848 7.106 -9.616 1.00 0.00 N ATOM 967 CA THR A 67 -2.601 5.969 -10.133 1.00 0.00 C ATOM 968 C THR A 67 -2.486 4.754 -9.198 1.00 0.00 C ATOM 969 O THR A 67 -1.402 4.354 -8.803 1.00 0.00 O ATOM 970 CB THR A 67 -2.154 5.631 -11.568 1.00 0.00 C ATOM 971 OG1 THR A 67 -0.741 5.708 -11.723 1.00 0.00 O ATOM 972 CG2 THR A 67 -2.760 6.569 -12.581 1.00 0.00 C ATOM 973 HA THR A 67 -3.655 6.244 -10.170 1.00 0.00 H ATOM 974 HB THR A 67 -2.496 4.611 -11.740 1.00 0.00 H ATOM 975 HG1 THR A 67 -0.500 5.484 -12.657 1.00 0.00 H ATOM 976 HG23 THR A 67 -3.846 6.541 -12.496 1.00 0.00 H ATOM 977 HG21 THR A 67 -2.406 7.583 -12.393 1.00 0.00 H ATOM 978 HG22 THR A 67 -2.464 6.259 -13.583 1.00 0.00 H ATOM 979 H THR A 67 -0.839 7.195 -9.850 1.00 0.00 H ATOM 980 N ARG A 68 -3.635 4.167 -8.879 1.00 0.00 N ATOM 981 CA ARG A 68 -3.721 2.980 -8.010 1.00 0.00 C ATOM 982 C ARG A 68 -4.285 1.901 -8.904 1.00 0.00 C ATOM 983 O ARG A 68 -3.571 1.478 -9.814 1.00 0.00 O ATOM 984 CB ARG A 68 -4.560 3.229 -6.723 1.00 0.00 C ATOM 985 CG ARG A 68 -4.449 4.660 -6.163 1.00 0.00 C ATOM 986 CD ARG A 68 -4.661 5.697 -7.248 1.00 0.00 C ATOM 987 NE ARG A 68 -5.461 6.842 -6.871 1.00 0.00 N ATOM 988 CZ ARG A 68 -6.771 6.807 -6.793 1.00 0.00 C ATOM 989 NH1 ARG A 68 -7.387 5.643 -6.898 1.00 0.00 N ATOM 990 NH2 ARG A 68 -7.445 7.926 -6.615 1.00 0.00 N ATOM 991 HA ARG A 68 -2.750 2.694 -7.607 1.00 0.00 H ATOM 992 HB2 ARG A 68 -5.607 3.032 -6.954 1.00 0.00 H ATOM 993 HB3 ARG A 68 -4.222 2.534 -5.955 1.00 0.00 H ATOM 994 HG2 ARG A 68 -5.203 4.797 -5.388 1.00 0.00 H ATOM 995 HG3 ARG A 68 -3.458 4.796 -5.731 1.00 0.00 H ATOM 996 HD2 ARG A 68 -5.152 5.207 -8.089 1.00 0.00 H ATOM 997 HD3 ARG A 68 -3.682 6.060 -7.561 1.00 0.00 H ATOM 998 HE ARG A 68 -4.975 7.735 -6.651 1.00 0.00 H ATOM 999 HH12 ARG A 68 -8.424 5.596 -6.839 1.00 0.00 H ATOM 1000 HH11 ARG A 68 -6.835 4.773 -7.040 1.00 0.00 H ATOM 1001 HH22 ARG A 68 -8.483 7.904 -6.553 1.00 0.00 H ATOM 1002 HH21 ARG A 68 -6.939 8.831 -6.537 1.00 0.00 H ATOM 1003 H ARG A 68 -4.517 4.565 -9.261 1.00 0.00 H ATOM 1004 N LYS A 69 -5.573 1.530 -8.799 1.00 0.00 N ATOM 1005 CA LYS A 69 -6.083 0.637 -9.827 1.00 0.00 C ATOM 1006 C LYS A 69 -6.122 1.593 -11.030 1.00 0.00 C ATOM 1007 O LYS A 69 -5.574 2.692 -10.915 1.00 0.00 O ATOM 1008 CB LYS A 69 -7.443 -0.033 -9.468 1.00 0.00 C ATOM 1009 CG LYS A 69 -7.714 -0.006 -7.962 1.00 0.00 C ATOM 1010 CD LYS A 69 -8.906 -0.841 -7.455 1.00 0.00 C ATOM 1011 CE LYS A 69 -8.969 -2.288 -7.940 1.00 0.00 C ATOM 1012 NZ LYS A 69 -9.919 -3.078 -7.085 1.00 0.00 N ATOM 1013 HA LYS A 69 -5.478 -0.253 -9.998 1.00 0.00 H ATOM 1014 HB2 LYS A 69 -8.244 0.500 -9.980 1.00 0.00 H ATOM 1015 HB3 LYS A 69 -7.425 -1.070 -9.804 1.00 0.00 H ATOM 1016 HG2 LYS A 69 -6.818 -0.370 -7.459 1.00 0.00 H ATOM 1017 HG3 LYS A 69 -7.893 1.031 -7.677 1.00 0.00 H ATOM 1018 HD2 LYS A 69 -8.863 -0.856 -6.366 1.00 0.00 H ATOM 1019 HD3 LYS A 69 -9.821 -0.343 -7.774 1.00 0.00 H ATOM 1020 HE2 LYS A 69 -7.975 -2.732 -7.881 1.00 0.00 H ATOM 1021 HE3 LYS A 69 -9.313 -2.307 -8.974 1.00 0.00 H ATOM 1022 HZ1 LYS A 69 -9.591 -3.062 -6.098 1.00 0.00 H ATOM 1023 HZ2 LYS A 69 -10.868 -2.656 -7.143 1.00 0.00 H ATOM 1024 HZ3 LYS A 69 -9.954 -4.061 -7.424 1.00 0.00 H ATOM 1025 H LYS A 69 -6.175 1.865 -8.020 1.00 0.00 H ATOM 1026 N ARG A 70 -6.679 1.292 -12.160 1.00 0.00 N ATOM 1027 CA ARG A 70 -6.568 2.313 -13.188 1.00 0.00 C ATOM 1028 C ARG A 70 -7.687 2.351 -14.210 1.00 0.00 C ATOM 1029 O ARG A 70 -8.297 3.407 -14.387 1.00 0.00 O ATOM 1030 CB ARG A 70 -5.195 2.218 -13.864 1.00 0.00 C ATOM 1031 CG ARG A 70 -4.699 3.562 -14.378 1.00 0.00 C ATOM 1032 CD ARG A 70 -5.200 3.823 -15.791 1.00 0.00 C ATOM 1033 NE ARG A 70 -6.226 4.856 -15.826 1.00 0.00 N ATOM 1034 CZ ARG A 70 -7.262 4.842 -16.642 1.00 0.00 C ATOM 1035 NH1 ARG A 70 -7.383 3.907 -17.563 1.00 0.00 N ATOM 1036 NH2 ARG A 70 -8.170 5.785 -16.541 1.00 0.00 N ATOM 1037 HA ARG A 70 -6.672 3.263 -12.664 1.00 0.00 H ATOM 1038 HB2 ARG A 70 -4.476 1.834 -13.141 1.00 0.00 H ATOM 1039 HB3 ARG A 70 -5.267 1.528 -14.705 1.00 0.00 H ATOM 1040 HG2 ARG A 70 -5.061 4.352 -13.719 1.00 0.00 H ATOM 1041 HG3 ARG A 70 -3.609 3.563 -14.380 1.00 0.00 H ATOM 1042 HD2 ARG A 70 -5.617 2.899 -16.193 1.00 0.00 H ATOM 1043 HD3 ARG A 70 -4.360 4.140 -16.409 1.00 0.00 H ATOM 1044 HE ARG A 70 -6.136 5.655 -15.166 1.00 0.00 H ATOM 1045 HH12 ARG A 70 -8.205 3.908 -18.200 1.00 0.00 H ATOM 1046 HH11 ARG A 70 -6.656 3.168 -17.653 1.00 0.00 H ATOM 1047 HH22 ARG A 70 -8.992 5.786 -17.178 1.00 0.00 H ATOM 1048 HH21 ARG A 70 -8.067 6.531 -15.824 1.00 0.00 H ATOM 1049 H ARG A 70 -7.168 0.388 -12.319 1.00 0.00 H ATOM 1050 N PRO A 71 -7.970 1.241 -14.896 1.00 0.00 N ATOM 1051 CA PRO A 71 -9.025 1.208 -15.907 1.00 0.00 C ATOM 1052 C PRO A 71 -10.381 1.554 -15.313 1.00 0.00 C ATOM 1053 O PRO A 71 -11.011 2.496 -15.824 1.00 0.00 O ATOM 1054 CB PRO A 71 -8.985 -0.235 -16.429 1.00 0.00 C ATOM 1055 CG PRO A 71 -7.637 -0.749 -16.037 1.00 0.00 C ATOM 1056 CD PRO A 71 -7.311 -0.065 -14.747 1.00 0.00 C ATOM 1057 HA PRO A 71 -8.872 1.943 -16.698 1.00 0.00 H ATOM 1058 HD3 PRO A 71 -7.716 -0.615 -13.897 1.00 0.00 H ATOM 1059 HD2 PRO A 71 -6.234 0.050 -14.624 1.00 0.00 H ATOM 1060 HG3 PRO A 71 -6.898 -0.501 -16.798 1.00 0.00 H ATOM 1061 HG2 PRO A 71 -7.666 -1.830 -15.899 1.00 0.00 H ATOM 1062 HB2 PRO A 71 -9.772 -0.832 -15.968 1.00 0.00 H ATOM 1063 HB3 PRO A 71 -9.103 -0.255 -17.512 1.00 0.00 H ATOM 1064 OXT PRO A 71 -10.788 0.895 -14.326 1.00 0.00 O TER 1065 PRO A 71 HETATM 1066 N TYR A 1 -28.676 -8.008 -0.303 1.00 0.24 N HETATM 1067 CA TYR A 1 -28.452 -6.502 -0.169 1.00 0.07 C HETATM 1068 CB TYR A 1 -29.772 -5.744 -0.310 1.00 0.04 C HETATM 1069 CG TYR A 1 -30.873 -6.406 0.463 1.00 -0.05 C HETATM 1070 CD1 TYR A 1 -30.919 -6.390 1.858 1.00 -0.07 C HETATM 1071 CE1 TYR A 1 -31.920 -7.061 2.539 1.00 -0.04 C HETATM 1072 CZ TYR A 1 -32.868 -7.746 1.835 1.00 0.08 C HETATM 1073 CE2 TYR A 1 -32.833 -7.769 0.460 1.00 -0.04 C HETATM 1074 CD2 TYR A 1 -31.835 -7.107 -0.213 1.00 -0.07 C HETATM 1075 H8 TYR A 1 -31.809 -7.140 -1.296 1.00 0.05 H HETATM 1076 H10 TYR A 1 -33.593 -8.310 -0.092 1.00 0.05 H HETATM 1077 OH TYR A 1 -33.860 -8.406 2.511 1.00 -0.34 O HETATM 1078 H11 TYR A 1 -33.737 -8.289 3.446 1.00 0.25 H HETATM 1079 H9 TYR A 1 -31.951 -7.043 3.622 1.00 0.05 H HETATM 1080 H7 TYR A 1 -30.163 -5.847 2.414 1.00 0.05 H HETATM 1081 H5 TYR A 1 -30.052 -5.710 -1.373 1.00 0.05 H HETATM 1082 H6 TYR A 1 -29.637 -4.719 0.067 1.00 0.05 H HETATM 1083 C TYR A 1 -27.857 -6.034 1.157 1.00 0.23 C HETATM 1084 O TYR A 1 -27.557 -6.815 2.042 1.00 -0.39 O HETATM 1085 N TYR A 1 -27.697 -4.696 1.242 1.00 -0.26 N HETATM 1086 CA TYR A 1 -27.112 -4.069 2.417 1.00 0.13 C HETATM 1087 CB TYR A 1 -28.088 -4.291 3.668 1.00 -0.01 C HETATM 1088 CG TYR A 1 -27.626 -5.018 4.953 1.00 -0.02 C HETATM 1089 CD TYR A 1 -28.615 -6.137 5.236 1.00 0.06 C HETATM 1090 NE TYR A 1 -28.153 -7.287 6.060 1.00 -0.27 N HETATM 1091 CZ TYR A 1 -29.041 -8.089 6.651 1.00 0.29 C HETATM 1092 NH2 TYR A 1 -28.728 -9.291 7.145 1.00 -0.28 N HETATM 1093 H23 TYR A 1 -27.784 -9.677 7.000 1.00 0.26 H HETATM 1094 H24 TYR A 1 -29.431 -9.831 7.670 1.00 0.26 H HETATM 1095 NH1 TYR A 1 -30.253 -7.617 6.849 1.00 -0.28 N HETATM 1096 H21 TYR A 1 -30.967 -8.205 7.302 1.00 0.26 H HETATM 1097 H22 TYR A 1 -30.488 -6.660 6.551 1.00 0.26 H HETATM 1098 H20 TYR A 1 -27.145 -7.464 6.175 1.00 0.26 H HETATM 1099 H18 TYR A 1 -28.939 -6.540 4.265 1.00 0.07 H HETATM 1100 H19 TYR A 1 -29.476 -5.689 5.753 1.00 0.07 H HETATM 1101 H16 TYR A 1 -27.609 -4.312 5.796 1.00 0.03 H HETATM 1102 H17 TYR A 1 -26.620 -5.437 4.805 1.00 0.03 H HETATM 1103 H14 TYR A 1 -28.951 -4.857 3.288 1.00 0.03 H HETATM 1104 H15 TYR A 1 -28.417 -3.290 3.983 1.00 0.03 H HETATM 1105 C TYR A 1 -25.620 -4.552 2.353 1.00 0.20 C HETATM 1106 O TYR A 1 -24.987 -4.151 1.368 1.00 -0.39 O HETATM 1107 N TYR A 1 -25.026 -5.415 3.219 1.00 -0.27 N HETATM 1108 CA TYR A 1 -23.604 -5.866 3.018 1.00 0.12 C HETATM 1109 C TYR A 1 -22.913 -5.444 1.739 1.00 0.20 C HETATM 1110 O TYR A 1 -22.690 -6.247 0.825 1.00 -0.39 O HETATM 1111 N TYR A 1 -22.490 -4.202 1.730 1.00 -0.26 N HETATM 1112 CA TYR A 1 -21.723 -3.666 0.641 1.00 0.14 C HETATM 1113 CB TYR A 1 -21.740 -2.122 0.746 1.00 0.00 C HETATM 1114 CG TYR A 1 -22.978 -1.484 1.395 1.00 -0.04 C HETATM 1115 CD1 TYR A 1 -23.060 -0.864 2.625 1.00 0.02 C HETATM 1116 NE1 TYR A 1 -24.330 -0.360 2.823 1.00 -0.29 N HETATM 1117 CE2 TYR A 1 -25.094 -0.641 1.731 1.00 0.06 C HETATM 1118 CD2 TYR A 1 -24.287 -1.347 0.816 1.00 -0.02 C HETATM 1119 CE3 TYR A 1 -24.850 -1.753 -0.389 1.00 -0.07 C HETATM 1120 CZ3 TYR A 1 -26.173 -1.446 -0.639 1.00 -0.08 C HETATM 1121 CH2 TYR A 1 -26.942 -0.729 0.287 1.00 -0.08 C HETATM 1122 CZ2 TYR A 1 -26.419 -0.331 1.480 1.00 -0.04 C HETATM 1123 H35 TYR A 1 -27.018 0.208 2.205 1.00 0.05 H HETATM 1124 H37 TYR A 1 -27.972 -0.487 0.050 1.00 0.05 H HETATM 1125 H36 TYR A 1 -26.626 -1.766 -1.571 1.00 0.05 H HETATM 1126 H34 TYR A 1 -24.262 -2.300 -1.117 1.00 0.05 H HETATM 1127 H33 TYR A 1 -24.648 0.147 3.661 1.00 0.22 H HETATM 1128 H32 TYR A 1 -22.240 -0.784 3.337 1.00 0.08 H HETATM 1129 H30 TYR A 1 -21.654 -1.718 -0.274 1.00 0.04 H HETATM 1130 H31 TYR A 1 -20.862 -1.819 1.336 1.00 0.04 H HETATM 1131 C TYR A 1 -20.318 -4.253 0.850 1.00 0.21 C HETATM 1132 O TYR A 1 -20.185 -5.466 1.075 1.00 -0.39 O HETATM 1133 N TYR A 1 -19.291 -3.431 0.902 1.00 -0.26 N HETATM 1134 CA TYR A 1 -17.992 -3.955 1.251 1.00 0.13 C HETATM 1135 CB TYR A 1 -17.011 -4.286 0.110 1.00 -0.01 C HETATM 1136 CG TYR A 1 -17.018 -3.398 -1.103 1.00 -0.04 C HETATM 1137 CD TYR A 1 -17.384 -1.964 -0.808 1.00 -0.01 C HETATM 1138 CE TYR A 1 -16.283 -1.007 -1.234 1.00 -0.04 C HETATM 1139 NZ TYR A 1 -16.707 0.407 -1.056 1.00 0.22 N HETATM 1140 H48 TYR A 1 -15.961 1.020 -1.345 1.00 0.20 H HETATM 1141 H49 TYR A 1 -16.922 0.574 -0.085 1.00 0.20 H HETATM 1142 H50 TYR A 1 -17.525 0.586 -1.617 1.00 0.20 H HETATM 1143 H46 TYR A 1 -16.046 -1.181 -2.294 1.00 0.08 H HETATM 1144 H47 TYR A 1 -15.388 -1.194 -0.623 1.00 0.08 H HETATM 1145 H44 TYR A 1 -17.554 -1.854 0.273 1.00 0.03 H HETATM 1146 H45 TYR A 1 -18.306 -1.712 -1.352 1.00 0.03 H HETATM 1147 H42 TYR A 1 -17.746 -3.800 -1.823 1.00 0.03 H HETATM 1148 H43 TYR A 1 -16.013 -3.414 -1.550 1.00 0.03 H HETATM 1149 H40 TYR A 1 -17.237 -5.307 -0.230 1.00 0.03 H HETATM 1150 H41 TYR A 1 -15.996 -4.256 0.532 1.00 0.03 H HETATM 1151 C TYR A 1 -17.243 -3.070 2.211 1.00 0.20 C HETATM 1152 O TYR A 1 -17.393 -1.854 2.263 1.00 -0.39 O HETATM 1153 N TYR A 1 -16.350 -3.795 2.837 1.00 -0.26 N HETATM 1154 CA TYR A 1 -15.326 -3.331 3.755 1.00 0.14 C HETATM 1155 CB TYR A 1 -15.545 -4.001 5.119 1.00 0.01 C HETATM 1156 CG TYR A 1 -16.261 -5.269 4.921 1.00 -0.00 C HETATM 1157 ND1 TYR A 1 -15.782 -6.186 4.039 1.00 -0.33 N HETATM 1158 CE1 TYR A 1 -16.686 -7.115 3.856 1.00 0.09 C HETATM 1159 NE2 TYR A 1 -17.744 -6.824 4.610 1.00 -0.28 N HETATM 1160 CD2 TYR A 1 -17.486 -5.670 5.294 1.00 0.03 C HETATM 1161 H55 TYR A 1 -18.146 -5.173 6.003 1.00 0.07 H HETATM 1162 H57 TYR A 1 -18.611 -7.376 4.668 1.00 0.24 H HETATM 1163 H56 TYR A 1 -16.589 -7.978 3.199 1.00 0.12 H HETATM 1164 H53 TYR A 1 -16.141 -3.338 5.764 1.00 0.04 H HETATM 1165 H54 TYR A 1 -14.572 -4.197 5.594 1.00 0.04 H HETATM 1166 C TYR A 1 -14.067 -3.767 2.987 1.00 0.21 C HETATM 1167 O TYR A 1 -13.160 -4.433 3.466 1.00 -0.39 O HETATM 1168 N TYR A 1 -14.169 -3.440 1.668 1.00 -0.26 N HETATM 1169 H58 TYR A 1 -14.973 -2.916 1.387 1.00 0.19 H HETATM 1170 CA TYR A 1 -13.213 -3.788 0.643 1.00 0.14 C HETATM 1171 CB TYR A 1 -13.760 -4.967 -0.161 1.00 0.00 C HETATM 1172 CG TYR A 1 -13.069 -6.220 0.155 1.00 -0.04 C HETATM 1173 CD1 TYR A 1 -12.125 -6.378 1.112 1.00 0.02 C HETATM 1174 NE1 TYR A 1 -11.639 -7.644 1.076 1.00 -0.29 N HETATM 1175 CE2 TYR A 1 -12.312 -8.351 0.122 1.00 0.06 C HETATM 1176 CD2 TYR A 1 -13.244 -7.489 -0.474 1.00 -0.02 C HETATM 1177 CE3 TYR A 1 -14.081 -7.978 -1.486 1.00 -0.07 C HETATM 1178 CZ3 TYR A 1 -13.952 -9.300 -1.863 1.00 -0.08 C HETATM 1179 CH2 TYR A 1 -13.000 -10.130 -1.252 1.00 -0.08 C HETATM 1180 CZ2 TYR A 1 -12.172 -9.667 -0.265 1.00 -0.04 C HETATM 1181 H65 TYR A 1 -11.433 -10.312 0.196 1.00 0.05 H HETATM 1182 H67 TYR A 1 -12.918 -11.163 -1.569 1.00 0.05 H HETATM 1183 H66 TYR A 1 -14.593 -9.701 -2.639 1.00 0.05 H HETATM 1184 H64 TYR A 1 -14.812 -7.334 -1.961 1.00 0.05 H HETATM 1185 H63 TYR A 1 -10.884 -8.012 1.672 1.00 0.22 H HETATM 1186 H62 TYR A 1 -11.803 -5.604 1.807 1.00 0.08 H HETATM 1187 H60 TYR A 1 -13.634 -4.754 -1.233 1.00 0.04 H HETATM 1188 H61 TYR A 1 -14.830 -5.085 0.067 1.00 0.04 H HETATM 1189 C TYR A 1 -12.923 -2.630 -0.304 1.00 0.21 C HETATM 1190 O TYR A 1 -13.772 -2.176 -1.062 1.00 -0.39 O HETATM 1191 N TYR A 1 -11.683 -2.233 -0.292 1.00 -0.26 N HETATM 1192 H68 TYR A 1 -11.046 -2.657 0.351 1.00 0.19 H HETATM 1193 CA TYR A 1 -11.201 -1.206 -1.172 1.00 0.13 C HETATM 1194 CB TYR A 1 -11.451 0.258 -0.717 1.00 -0.01 C HETATM 1195 CG2 TYR A 1 -12.926 0.565 -0.480 1.00 -0.06 C HETATM 1196 H74 TYR A 1 -13.316 -0.097 0.307 1.00 0.02 H HETATM 1197 H75 TYR A 1 -13.489 0.400 -1.411 1.00 0.02 H HETATM 1198 H76 TYR A 1 -13.036 1.613 -0.165 1.00 0.02 H HETATM 1199 CG1 TYR A 1 -10.918 1.173 -1.802 1.00 -0.06 C HETATM 1200 H71 TYR A 1 -11.080 2.221 -1.510 1.00 0.02 H HETATM 1201 H72 TYR A 1 -11.446 0.969 -2.745 1.00 0.02 H HETATM 1202 H73 TYR A 1 -9.841 0.992 -1.938 1.00 0.02 H HETATM 1203 H70 TYR A 1 -10.902 0.437 0.219 1.00 0.03 H HETATM 1204 C TYR A 1 -9.719 -1.404 -1.364 1.00 0.20 C HETATM 1205 O TYR A 1 -9.299 -1.793 -2.447 1.00 -0.39 O HETATM 1206 N TYR A 1 -8.961 -1.142 -0.288 1.00 -0.26 N HETATM 1207 H77 TYR A 1 -9.419 -0.839 0.548 1.00 0.19 H HETATM 1208 CA TYR A 1 -7.504 -1.273 -0.266 1.00 0.14 C HETATM 1209 CB TYR A 1 -7.081 -2.682 0.132 1.00 0.02 C HETATM 1210 CG TYR A 1 -5.581 -2.863 0.068 1.00 -0.05 C HETATM 1211 CD1 TYR A 1 -4.732 -1.840 0.462 1.00 -0.07 C HETATM 1212 CE1 TYR A 1 -3.356 -1.977 0.403 1.00 -0.04 C HETATM 1213 CZ TYR A 1 -2.812 -3.151 -0.057 1.00 0.08 C HETATM 1214 CE2 TYR A 1 -3.629 -4.180 -0.457 1.00 -0.04 C HETATM 1215 CD2 TYR A 1 -5.008 -4.034 -0.395 1.00 -0.07 C HETATM 1216 H82 TYR A 1 -5.646 -4.850 -0.714 1.00 0.05 H HETATM 1217 H84 TYR A 1 -3.197 -5.105 -0.821 1.00 0.05 H HETATM 1218 OH TYR A 1 -1.455 -3.301 -0.116 1.00 -0.34 O HETATM 1219 H85 TYR A 1 -1.036 -2.506 0.193 1.00 0.25 H HETATM 1220 H83 TYR A 1 -2.712 -1.163 0.718 1.00 0.05 H HETATM 1221 H81 TYR A 1 -5.156 -0.911 0.825 1.00 0.05 H HETATM 1222 H79 TYR A 1 -7.555 -3.401 -0.552 1.00 0.05 H HETATM 1223 H80 TYR A 1 -7.418 -2.877 1.161 1.00 0.05 H HETATM 1224 C TYR A 1 -6.849 -0.884 -1.596 1.00 0.21 C HETATM 1225 O TYR A 1 -6.992 -1.582 -2.598 1.00 -0.39 O HETATM 1226 N TYR A 1 -6.124 0.237 -1.562 1.00 -0.26 N HETATM 1227 H86 TYR A 1 -6.057 0.728 -0.694 1.00 0.19 H HETATM 1228 CA TYR A 1 -5.419 0.791 -2.726 1.00 0.14 C HETATM 1229 CB TYR A 1 -5.324 -0.250 -3.834 1.00 0.02 C HETATM 1230 CG TYR A 1 -4.352 0.055 -4.935 1.00 -0.05 C HETATM 1231 CD1 TYR A 1 -3.107 0.636 -4.711 1.00 -0.07 C HETATM 1232 CE1 TYR A 1 -2.224 0.861 -5.759 1.00 -0.04 C HETATM 1233 CZ TYR A 1 -2.584 0.516 -7.036 1.00 0.08 C HETATM 1234 CE2 TYR A 1 -3.819 -0.056 -7.272 1.00 -0.04 C HETATM 1235 CD2 TYR A 1 -4.686 -0.282 -6.222 1.00 -0.07 C HETATM 1236 H91 TYR A 1 -5.651 -0.735 -6.419 1.00 0.05 H HETATM 1237 H93 TYR A 1 -4.107 -0.327 -8.281 1.00 0.05 H HETATM 1238 OH TYR A 1 -1.694 0.719 -8.065 1.00 -0.34 O HETATM 1239 H94 TYR A 1 -2.086 1.293 -8.713 1.00 0.25 H HETATM 1240 H92 TYR A 1 -1.255 1.307 -5.568 1.00 0.05 H HETATM 1241 H90 TYR A 1 -2.822 0.917 -3.704 1.00 0.05 H HETATM 1242 H88 TYR A 1 -6.322 -0.355 -4.285 1.00 0.05 H HETATM 1243 H89 TYR A 1 -5.026 -1.204 -3.376 1.00 0.05 H HETATM 1244 C TYR A 1 -6.120 2.071 -3.219 1.00 0.21 C HETATM 1245 O TYR A 1 -5.771 2.627 -4.260 1.00 -0.39 O HETATM 1246 N TYR A 1 -7.087 2.539 -2.411 1.00 -0.26 N HETATM 1247 H95 TYR A 1 -7.300 2.011 -1.589 1.00 0.19 H HETATM 1248 CA TYR A 1 -7.855 3.773 -2.649 1.00 0.16 C HETATM 1249 CB TYR A 1 -6.938 4.987 -2.882 1.00 0.09 C HETATM 1250 CG2 TYR A 1 -5.483 4.733 -2.560 1.00 -0.03 C HETATM 1251 H99 TYR A 1 -4.900 5.646 -2.753 1.00 0.03 H HETATM 1252 H100 TYR A 1 -5.105 3.916 -3.192 1.00 0.03 H HETATM 1253 H101 TYR A 1 -5.385 4.453 -1.501 1.00 0.03 H HETATM 1254 OG1 TYR A 1 -7.005 5.447 -4.218 1.00 -0.39 O HETATM 1255 H98 TYR A 1 -6.647 4.785 -4.798 1.00 0.21 H HETATM 1256 H97 TYR A 1 -7.294 5.791 -2.221 1.00 0.06 H HETATM 1257 C TYR A 1 -8.914 3.673 -3.753 1.00 0.21 C HETATM 1258 O TYR A 1 -8.761 2.977 -4.757 1.00 -0.39 O HETATM 1259 N TYR A 1 -9.995 4.415 -3.518 1.00 -0.26 N HETATM 1260 H102 TYR A 1 -10.015 4.942 -2.668 1.00 0.19 H HETATM 1261 CA TYR A 1 -11.170 4.522 -4.414 1.00 0.14 C HETATM 1262 CB TYR A 1 -11.757 3.166 -4.838 1.00 0.04 C HETATM 1263 SG TYR A 1 -12.943 2.426 -3.616 1.00 -0.09 S HETATM 1264 SG TYR A 1 -14.605 3.640 -3.518 1.00 -0.09 S HETATM 1265 CB TYR A 1 -14.632 4.410 -1.829 1.00 0.04 C HETATM 1266 CA TYR A 1 -13.413 5.292 -1.548 1.00 0.14 C HETATM 1267 N TYR A 1 -12.388 4.827 -2.426 1.00 -0.26 N HETATM 1268 H106 TYR A 1 -11.722 4.170 -2.073 1.00 0.19 H HETATM 1269 C TYR A 1 -12.276 5.221 -3.679 1.00 0.20 C HETATM 1270 O TYR A 1 -13.032 6.015 -4.233 1.00 -0.39 O HETATM 1271 C TYR A 1 -12.873 5.233 -0.104 1.00 0.21 C HETATM 1272 O TYR A 1 -11.655 5.347 0.066 1.00 -0.39 O HETATM 1273 N TYR A 1 -13.704 5.098 0.959 1.00 -0.25 N HETATM 1274 CA TYR A 1 -13.170 5.093 2.331 1.00 0.13 C HETATM 1275 H110 TYR A 1 -12.610 6.028 2.477 1.00 0.08 H HETATM 1276 C TYR A 1 -12.177 3.939 2.660 1.00 0.20 C HETATM 1277 O TYR A 1 -11.428 3.485 1.789 1.00 -0.39 O HETATM 1278 N TYR A 1 -12.088 3.558 3.939 1.00 -0.26 N HETATM 1279 H117 TYR A 1 -12.724 3.952 4.603 1.00 0.19 H HETATM 1280 CA TYR A 1 -11.087 2.578 4.409 1.00 0.14 C HETATM 1281 CB TYR A 1 -10.691 2.933 5.862 1.00 0.04 C HETATM 1282 CG TYR A 1 -10.864 4.381 6.272 1.00 0.04 C HETATM 1283 OD1 TYR A 1 -11.975 4.933 6.107 1.00 -0.57 O HETATM 1284 OD2 TYR A 1 -9.888 4.950 6.798 1.00 -0.57 O HETATM 1285 H119 TYR A 1 -9.630 2.672 5.993 1.00 0.05 H HETATM 1286 H120 TYR A 1 -11.306 2.318 6.536 1.00 0.05 H HETATM 1287 C TYR A 1 -11.484 1.073 4.378 1.00 0.21 C HETATM 1288 O TYR A 1 -12.645 0.695 4.228 1.00 -0.39 O HETATM 1289 N TYR A 1 -10.441 0.233 4.600 1.00 -0.26 N HETATM 1290 H121 TYR A 1 -9.537 0.645 4.711 1.00 0.19 H HETATM 1291 CA TYR A 1 -10.531 -1.237 4.691 1.00 0.16 C HETATM 1292 CB TYR A 1 -9.706 -1.895 3.594 1.00 0.09 C HETATM 1293 CG2 TYR A 1 -10.442 -1.970 2.312 1.00 -0.03 C HETATM 1294 H125 TYR A 1 -9.808 -2.451 1.553 1.00 0.03 H HETATM 1295 H126 TYR A 1 -10.705 -0.955 1.980 1.00 0.03 H HETATM 1296 H127 TYR A 1 -11.360 -2.560 2.450 1.00 0.03 H HETATM 1297 OG1 TYR A 1 -8.498 -1.199 3.345 1.00 -0.39 O HETATM 1298 H124 TYR A 1 -8.000 -1.133 4.151 1.00 0.21 H HETATM 1299 H123 TYR A 1 -9.464 -2.916 3.923 1.00 0.06 H HETATM 1300 C TYR A 1 -10.001 -1.763 6.031 1.00 0.21 C HETATM 1301 O TYR A 1 -9.515 -2.898 6.105 1.00 -0.39 O HETATM 1302 N TYR A 1 -10.077 -0.963 7.105 1.00 -0.25 N HETATM 1303 CA TYR A 1 -9.605 -1.362 8.415 1.00 0.13 C HETATM 1304 H128 TYR A 1 -8.753 -2.054 8.340 1.00 0.08 H HETATM 1305 C TYR A 1 -10.701 -1.986 9.267 1.00 0.20 C HETATM 1306 O TYR A 1 -10.428 -2.450 10.374 1.00 -0.39 O HETATM 1307 N TYR A 1 -11.937 -1.976 8.768 1.00 -0.26 N HETATM 1308 H135 TYR A 1 -12.103 -1.576 7.867 1.00 0.19 H HETATM 1309 CA TYR A 1 -13.051 -2.542 9.522 1.00 0.15 C HETATM 1310 CB TYR A 1 -14.389 -1.908 9.113 1.00 0.02 C HETATM 1311 CG TYR A 1 -14.878 -0.763 9.992 1.00 -0.05 C HETATM 1312 CD1 TYR A 1 -14.026 0.227 10.487 1.00 -0.07 C HETATM 1313 CE1 TYR A 1 -14.518 1.272 11.261 1.00 -0.04 C HETATM 1314 CZ TYR A 1 -15.864 1.336 11.549 1.00 0.08 C HETATM 1315 CE2 TYR A 1 -16.723 0.367 11.071 1.00 -0.04 C HETATM 1316 CD2 TYR A 1 -16.226 -0.669 10.298 1.00 -0.07 C HETATM 1317 H140 TYR A 1 -16.908 -1.424 9.924 1.00 0.05 H HETATM 1318 H142 TYR A 1 -17.782 0.417 11.300 1.00 0.05 H HETATM 1319 OH TYR A 1 -16.344 2.371 12.318 1.00 -0.34 O HETATM 1320 H143 TYR A 1 -15.626 2.943 12.561 1.00 0.25 H HETATM 1321 H141 TYR A 1 -13.845 2.034 11.637 1.00 0.05 H HETATM 1322 H139 TYR A 1 -12.966 0.180 10.264 1.00 0.05 H HETATM 1323 H137 TYR A 1 -15.155 -2.697 9.130 1.00 0.05 H HETATM 1324 H138 TYR A 1 -14.281 -1.524 8.088 1.00 0.05 H HETATM 1325 C TYR A 1 -13.118 -4.063 9.323 1.00 0.26 C HETATM 1326 O TYR A 1 -12.475 -4.579 8.377 1.00 -0.37 O HETATM 1327 O1 TYR A 1 -13.845 -4.821 10.139 1.00 -0.29 O HETATM 1328 H144 TYR A 1 -13.281 -5.453 10.569 1.00 0.25 H HETATM 1329 H136 TYR A 1 -12.883 -2.336 10.589 1.00 0.08 H HETATM 1330 CB TYR A 1 -9.202 -0.025 9.008 1.00 -0.01 C HETATM 1331 CG TYR A 1 -10.257 0.896 8.510 1.00 -0.03 C HETATM 1332 CD TYR A 1 -10.626 0.396 7.148 1.00 0.04 C HETATM 1333 H133 TYR A 1 -11.719 0.380 7.021 1.00 0.05 H HETATM 1334 H134 TYR A 1 -10.175 1.024 6.366 1.00 0.05 H HETATM 1335 H131 TYR A 1 -11.132 0.872 9.177 1.00 0.03 H HETATM 1336 H132 TYR A 1 -9.870 1.924 8.449 1.00 0.03 H HETATM 1337 H129 TYR A 1 -8.208 0.282 8.650 1.00 0.03 H HETATM 1338 H130 TYR A 1 -9.200 -0.065 10.107 1.00 0.03 H HETATM 1339 H122 TYR A 1 -11.586 -1.529 4.580 1.00 0.08 H HETATM 1340 H118 TYR A 1 -10.204 2.691 3.764 1.00 0.08 H HETATM 1341 CB TYR A 1 -14.403 5.130 3.241 1.00 -0.01 C HETATM 1342 CG TYR A 1 -15.612 5.047 2.361 1.00 -0.03 C HETATM 1343 CD TYR A 1 -15.169 4.998 0.919 1.00 0.04 C HETATM 1344 H115 TYR A 1 -15.478 4.051 0.453 1.00 0.05 H HETATM 1345 H116 TYR A 1 -15.597 5.840 0.356 1.00 0.05 H HETATM 1346 H113 TYR A 1 -16.182 4.138 2.603 1.00 0.03 H HETATM 1347 H114 TYR A 1 -16.246 5.931 2.522 1.00 0.03 H HETATM 1348 H111 TYR A 1 -14.419 6.069 3.814 1.00 0.03 H HETATM 1349 H112 TYR A 1 -14.384 4.277 3.935 1.00 0.03 H HETATM 1350 H107 TYR A 1 -13.669 6.336 -1.780 1.00 0.08 H HETATM 1351 H108 TYR A 1 -15.538 5.028 -1.741 1.00 0.04 H HETATM 1352 H109 TYR A 1 -14.662 3.606 -1.079 1.00 0.04 H HETATM 1353 H104 TYR A 1 -10.925 2.461 -4.980 1.00 0.04 H HETATM 1354 H105 TYR A 1 -12.288 3.304 -5.792 1.00 0.04 H HETATM 1355 H103 TYR A 1 -10.882 5.092 -5.309 1.00 0.08 H HETATM 1356 H96 TYR A 1 -8.405 3.968 -1.717 1.00 0.08 H HETATM 1357 H87 TYR A 1 -4.397 1.057 -2.417 1.00 0.08 H HETATM 1358 H78 TYR A 1 -7.127 -0.581 0.501 1.00 0.08 H HETATM 1359 H69 TYR A 1 -11.706 -1.339 -2.140 1.00 0.08 H HETATM 1360 H59 TYR A 1 -12.272 -4.086 1.129 1.00 0.08 H HETATM 1361 H52 TYR A 1 -15.345 -2.239 3.884 1.00 0.08 H HETATM 1362 H51 TYR A 1 -16.377 -4.779 2.663 1.00 0.19 H HETATM 1363 H39 TYR A 1 -18.195 -4.904 1.769 1.00 0.08 H HETATM 1364 H38 TYR A 1 -19.409 -2.458 0.703 1.00 0.19 H HETATM 1365 H29 TYR A 1 -22.132 -3.977 -0.331 1.00 0.08 H HETATM 1366 H28 TYR A 1 -22.709 -3.610 2.506 1.00 0.19 H HETATM 1367 H26 TYR A 1 -23.599 -6.966 3.048 1.00 0.08 H HETATM 1368 H27 TYR A 1 -23.012 -5.474 3.858 1.00 0.08 H HETATM 1369 H25 TYR A 1 -25.543 -5.756 4.004 1.00 0.19 H HETATM 1370 H13 TYR A 1 -27.084 -2.979 2.271 1.00 0.08 H HETATM 1371 H12 TYR A 1 -27.988 -4.121 0.477 1.00 0.19 H HETATM 1372 H4 TYR A 1 -27.771 -6.200 -0.978 1.00 0.11 H HETATM 1373 H1 TYR A 1 -29.069 -8.210 -1.209 1.00 0.20 H HETATM 1374 H2 TYR A 1 -29.311 -8.319 0.416 1.00 0.20 H HETATM 1375 H3 TYR A 1 -27.796 -8.489 -0.204 1.00 0.20 H CONECT 1 2 19 20 21 CONECT 19 1 CONECT 20 1 CONECT 21 1 CONECT 51 50 295 CONECT 218 217 623 CONECT 295 51 294 CONECT 400 399 452 CONECT 452 400 451 CONECT 623 218 622 CONECT 667 666 828 CONECT 828 667 827 CONECT 838 837 899 CONECT 899 838 898 CONECT 1066 1067 1373 1374 1375 CONECT 1067 1066 1068 1083 1372 CONECT 1068 1067 1069 1081 1082 CONECT 1069 1068 1070 1074 CONECT 1070 1069 1071 1080 CONECT 1071 1070 1072 1079 CONECT 1072 1071 1073 1077 CONECT 1073 1072 1074 1076 CONECT 1074 1069 1073 1075 CONECT 1075 1074 CONECT 1076 1073 CONECT 1077 1072 1078 CONECT 1078 1077 CONECT 1079 1071 CONECT 1080 1070 CONECT 1081 1068 CONECT 1082 1068 CONECT 1083 1067 1084 1085 CONECT 1084 1083 CONECT 1085 1083 1086 1371 CONECT 1086 1085 1087 1105 1370 CONECT 1087 1086 1088 1103 1104 CONECT 1088 1087 1089 1101 1102 CONECT 1089 1088 1090 1099 1100 CONECT 1090 1089 1091 1098 CONECT 1091 1090 1092 1095 CONECT 1092 1091 1093 1094 CONECT 1093 1092 CONECT 1094 1092 CONECT 1095 1091 1096 1097 CONECT 1096 1095 CONECT 1097 1095 CONECT 1098 1090 CONECT 1099 1089 CONECT 1100 1089 CONECT 1101 1088 CONECT 1102 1088 CONECT 1103 1087 CONECT 1104 1087 CONECT 1105 1086 1106 1107 CONECT 1106 1105 CONECT 1107 1105 1108 1369 CONECT 1108 1107 1109 1367 1368 CONECT 1109 1108 1110 1111 CONECT 1110 1109 CONECT 1111 1109 1112 1366 CONECT 1112 1111 1113 1131 1365 CONECT 1113 1112 1114 1129 1130 CONECT 1114 1113 1115 1118 CONECT 1115 1114 1116 1128 CONECT 1116 1115 1117 1127 CONECT 1117 1116 1118 1122 CONECT 1118 1114 1117 1119 CONECT 1119 1118 1120 1126 CONECT 1120 1119 1121 1125 CONECT 1121 1120 1122 1124 CONECT 1122 1117 1121 1123 CONECT 1123 1122 CONECT 1124 1121 CONECT 1125 1120 CONECT 1126 1119 CONECT 1127 1116 CONECT 1128 1115 CONECT 1129 1113 CONECT 1130 1113 CONECT 1131 1112 1132 1133 CONECT 1132 1131 CONECT 1133 1131 1134 1364 CONECT 1134 1133 1135 1151 1363 CONECT 1135 1134 1136 1149 1150 CONECT 1136 1135 1137 1147 1148 CONECT 1137 1136 1138 1145 1146 CONECT 1138 1137 1139 1143 1144 CONECT 1139 1138 1140 1141 1142 CONECT 1140 1139 CONECT 1141 1139 CONECT 1142 1139 CONECT 1143 1138 CONECT 1144 1138 CONECT 1145 1137 CONECT 1146 1137 CONECT 1147 1136 CONECT 1148 1136 CONECT 1149 1135 CONECT 1150 1135 CONECT 1151 1134 1152 1153 CONECT 1152 1151 CONECT 1153 1151 1154 1362 CONECT 1154 1153 1155 1166 1361 CONECT 1155 1154 1156 1164 1165 CONECT 1156 1155 1157 1160 CONECT 1157 1156 1158 CONECT 1158 1157 1159 1163 CONECT 1159 1158 1160 1162 CONECT 1160 1156 1159 1161 CONECT 1161 1160 CONECT 1162 1159 CONECT 1163 1158 CONECT 1164 1155 CONECT 1165 1155 CONECT 1166 1154 1167 1168 CONECT 1167 1166 CONECT 1168 1166 1169 1170 CONECT 1169 1168 CONECT 1170 1168 1171 1189 1360 CONECT 1171 1170 1172 1187 1188 CONECT 1172 1171 1173 1176 CONECT 1173 1172 1174 1186 CONECT 1174 1173 1175 1185 CONECT 1175 1174 1176 1180 CONECT 1176 1172 1175 1177 CONECT 1177 1176 1178 1184 CONECT 1178 1177 1179 1183 CONECT 1179 1178 1180 1182 CONECT 1180 1175 1179 1181 CONECT 1181 1180 CONECT 1182 1179 CONECT 1183 1178 CONECT 1184 1177 CONECT 1185 1174 CONECT 1186 1173 CONECT 1187 1171 CONECT 1188 1171 CONECT 1189 1170 1190 1191 CONECT 1190 1189 CONECT 1191 1189 1192 1193 CONECT 1192 1191 CONECT 1193 1191 1194 1204 1359 CONECT 1194 1193 1195 1199 1203 CONECT 1195 1194 1196 1197 1198 CONECT 1196 1195 CONECT 1197 1195 CONECT 1198 1195 CONECT 1199 1194 1200 1201 1202 CONECT 1200 1199 CONECT 1201 1199 CONECT 1202 1199 CONECT 1203 1194 CONECT 1204 1193 1205 1206 CONECT 1205 1204 CONECT 1206 1204 1207 1208 CONECT 1207 1206 CONECT 1208 1206 1209 1224 1358 CONECT 1209 1208 1210 1222 1223 CONECT 1210 1209 1211 1215 CONECT 1211 1210 1212 1221 CONECT 1212 1211 1213 1220 CONECT 1213 1212 1214 1218 CONECT 1214 1213 1215 1217 CONECT 1215 1210 1214 1216 CONECT 1216 1215 CONECT 1217 1214 CONECT 1218 1213 1219 CONECT 1219 1218 CONECT 1220 1212 CONECT 1221 1211 CONECT 1222 1209 CONECT 1223 1209 CONECT 1224 1208 1225 1226 CONECT 1225 1224 CONECT 1226 1224 1227 1228 CONECT 1227 1226 CONECT 1228 1226 1229 1244 1357 CONECT 1229 1228 1230 1242 1243 CONECT 1230 1229 1231 1235 CONECT 1231 1230 1232 1241 CONECT 1232 1231 1233 1240 CONECT 1233 1232 1234 1238 CONECT 1234 1233 1235 1237 CONECT 1235 1230 1234 1236 CONECT 1236 1235 CONECT 1237 1234 CONECT 1238 1233 1239 CONECT 1239 1238 CONECT 1240 1232 CONECT 1241 1231 CONECT 1242 1229 CONECT 1243 1229 CONECT 1244 1228 1245 1246 CONECT 1245 1244 CONECT 1246 1244 1247 1248 CONECT 1247 1246 CONECT 1248 1246 1249 1257 1356 CONECT 1249 1248 1250 1254 1256 CONECT 1250 1249 1251 1252 1253 CONECT 1251 1250 CONECT 1252 1250 CONECT 1253 1250 CONECT 1254 1249 1255 CONECT 1255 1254 CONECT 1256 1249 CONECT 1257 1248 1258 1259 CONECT 1258 1257 CONECT 1259 1257 1260 1261 CONECT 1260 1259 CONECT 1261 1259 1262 1269 1355 CONECT 1262 1261 1263 1353 1354 CONECT 1263 1262 1264 CONECT 1264 1263 1265 CONECT 1265 1264 1266 1351 1352 CONECT 1266 1265 1267 1271 1350 CONECT 1267 1266 1268 1269 CONECT 1268 1267 CONECT 1269 1261 1267 1270 CONECT 1270 1269 CONECT 1271 1266 1272 1273 CONECT 1272 1271 CONECT 1273 1271 1274 1343 CONECT 1274 1273 1275 1276 1341 CONECT 1275 1274 CONECT 1276 1274 1277 1278 CONECT 1277 1276 CONECT 1278 1276 1279 1280 CONECT 1279 1278 CONECT 1280 1278 1281 1287 1340 CONECT 1281 1280 1282 1285 1286 CONECT 1282 1281 1283 1284 CONECT 1283 1282 CONECT 1284 1282 CONECT 1285 1281 CONECT 1286 1281 CONECT 1287 1280 1288 1289 CONECT 1288 1287 CONECT 1289 1287 1290 1291 CONECT 1290 1289 CONECT 1291 1289 1292 1300 1339 CONECT 1292 1291 1293 1297 1299 CONECT 1293 1292 1294 1295 1296 CONECT 1294 1293 CONECT 1295 1293 CONECT 1296 1293 CONECT 1297 1292 1298 CONECT 1298 1297 CONECT 1299 1292 CONECT 1300 1291 1301 1302 CONECT 1301 1300 CONECT 1302 1300 1303 1332 CONECT 1303 1302 1304 1305 1330 CONECT 1304 1303 CONECT 1305 1303 1306 1307 CONECT 1306 1305 CONECT 1307 1305 1308 1309 CONECT 1308 1307 CONECT 1309 1307 1310 1325 1329 CONECT 1310 1309 1311 1323 1324 CONECT 1311 1310 1312 1316 CONECT 1312 1311 1313 1322 CONECT 1313 1312 1314 1321 CONECT 1314 1313 1315 1319 CONECT 1315 1314 1316 1318 CONECT 1316 1311 1315 1317 CONECT 1317 1316 CONECT 1318 1315 CONECT 1319 1314 1320 CONECT 1320 1319 CONECT 1321 1313 CONECT 1322 1312 CONECT 1323 1310 CONECT 1324 1310 CONECT 1325 1309 1326 1327 CONECT 1326 1325 CONECT 1327 1325 1328 CONECT 1328 1327 CONECT 1329 1309 CONECT 1330 1303 1331 1337 1338 CONECT 1331 1330 1332 1335 1336 CONECT 1332 1302 1331 1333 1334 CONECT 1333 1332 CONECT 1334 1332 CONECT 1335 1331 CONECT 1336 1331 CONECT 1337 1330 CONECT 1338 1330 CONECT 1339 1291 CONECT 1340 1280 CONECT 1341 1274 1342 1348 1349 CONECT 1342 1341 1343 1346 1347 CONECT 1343 1273 1342 1344 1345 CONECT 1344 1343 CONECT 1345 1343 CONECT 1346 1342 CONECT 1347 1342 CONECT 1348 1341 CONECT 1349 1341 CONECT 1350 1266 CONECT 1351 1265 CONECT 1352 1265 CONECT 1353 1262 CONECT 1354 1262 CONECT 1355 1261 CONECT 1356 1248 CONECT 1357 1228 CONECT 1358 1208 CONECT 1359 1193 CONECT 1360 1170 CONECT 1361 1154 CONECT 1362 1153 CONECT 1363 1134 CONECT 1364 1133 CONECT 1365 1112 CONECT 1366 1111 CONECT 1367 1108 CONECT 1368 1108 CONECT 1369 1107 CONECT 1370 1086 CONECT 1371 1085 CONECT 1372 1067 CONECT 1373 1066 CONECT 1374 1066 CONECT 1375 1066 MASTER 0 0 0 0 0 0 0 0 1374 1 324 6 END
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Entry Information
PDB ID
1lxh
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Cbtx
Ligand Name
19-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=65nM
Release Year
2002
Protein/NA Sequence
Check fasta file
Primary Reference
(2002) J.Biol.Chem. Vol. 277: pp. 37439-37445
Ligand Properties
Formula
C
1
1
1
H
1
4
5
N
2
6
O
2
7
S
2
Molecular Weight
2339.630
Exact Mass
2338.020
No. of atoms
311
No. of bonds
322
Polar Surface Area
905.25
LOGP Value
0.01 (
Computed with XLOGP3
)
0.69 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 27
No. of Hydrogen Bond Acceptors: 28
No. of Rotatable Bonds: 80
No. of Nitrogen and Oxygen Atoms: 53
No. of Rings: 12
Canonical SMILES
[NH3+]CCCC[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]1CSSC[C@H](NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)[C@H](O)C)CC(=O)O)[C@H](O)C)Cc1ccc(cc1)O)Cc1ccc(cc1)O)C(C)C)Cc1c[nH]c2c1cccc2)Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])CCC[NH+]=C(N)N
InChI String
InChI=1S/C111H142N26O27S2/c1-57(2)91(133-101(154)81(47-65-51-119-75-17-8-6-15-72(65)75)126-99(152)82(48-66-52-116-56-121-66)127-96(149)77(18-9-10-38-112)124-98(151)80(46-64-50-118-74-16-7-5-14-71(64)74)122-89(144)53-120-95(148)76(19-11-39-117-111(114)115)123-94(147)73(113)42-60-22-30-67(140)31-23-60)106(159)129-78(43-61-24-32-68(141)33-25-61)97(150)125-79(44-62-26-34-69(142)35-27-62)100(153)134-92(58(3)138)107(160)131-85-54-165-166-55-86(132-103(85)156)108(161)136-40-12-20-87(136)104(157)128-83(49-90(145)146)102(155)135-93(59(4)139)109(162)137-41-13-21-88(137)105(158)130-84(110(163)164)45-63-28-36-70(143)37-29-63/h5-8,14-17,22-37,50-52,56-59,73,76-88,91-93,118-119,138-143H,9-13,18-21,38-49,53-55,112-113H2,1-4H3,(H,116,121)(H,120,148)(H,122,144)(H,123,147)(H,124,151)(H,125,150)(H,126,152)(H,127,149)(H,128,157)(H,129,159)(H,130,158)(H,131,160)(H,132,156)(H,133,154)(H,134,153)(H,135,155)(H,145,146)(H,163,164)(H4,114,115,117)/p+3/t58-,59-,73+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,91+,92+,93+/m1/s1
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UniProtKB AC
UniProt accession number (AC):
P01391
P02710
Entrez Gene ID
No matched NCBI Entrez Gene ID found!
ASD
Information of known allosteric effects of PDB entries
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