Browse entries in the PDBbind-CN Database
HEADER 6IIW_COMPLEX COMPND 6IIW_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 66 GLY PRO SER CYS LYS HIS CYS LYS ASP ASP VAL ASN ARG SEQRES 2 A 66 LEU CYS ARG VAL CYS ALA CYS HIS LEU CYS GLY GLY ARG SEQRES 3 A 66 GLN ASP PRO ASP LYS GLN LEU MET CYS ASP GLU CYS ASP SEQRES 4 A 66 MET ALA PHE HIS ILE TYR CYS LEU ASP PRO PRO LEU SER SEQRES 5 A 66 SER VAL PRO SER GLU ASP GLU TRP TYR CYS PRO GLU CYS SEQRES 6 A 66 ARG HET ZN A 1 1 HET ZN A 2 1 HET ZN A 3 1 HET ZN A 4 1 HET VAL A 167 101 ATOM 1 CA GLY A 299 -29.154 2.540 -1.639 1.00 56.60 C ATOM 2 C GLY A 299 -28.122 2.087 -2.658 1.00 59.00 C ATOM 3 O GLY A 299 -28.314 1.066 -3.326 1.00 61.31 O ATOM 4 N PRO A 300 -27.031 2.839 -2.789 1.00 50.83 N ATOM 5 CA PRO A 300 -25.967 2.448 -3.718 1.00 39.29 C ATOM 6 C PRO A 300 -25.112 1.326 -3.150 1.00 36.54 C ATOM 7 O PRO A 300 -25.086 1.068 -1.944 1.00 40.03 O ATOM 8 CB PRO A 300 -25.145 3.730 -3.878 1.00 40.84 C ATOM 9 CG PRO A 300 -25.310 4.419 -2.557 1.00 47.61 C ATOM 10 CD PRO A 300 -26.713 4.093 -2.079 1.00 46.90 C ATOM 11 N SER A 301 -24.404 0.654 -4.059 1.00 35.11 N ATOM 12 CA SER A 301 -23.513 -0.422 -3.643 1.00 39.01 C ATOM 13 C SER A 301 -22.288 0.128 -2.925 1.00 33.44 C ATOM 14 O SER A 301 -21.824 -0.452 -1.932 1.00 37.91 O ATOM 15 CB SER A 301 -23.091 -1.251 -4.856 1.00 42.82 C ATOM 16 OG SER A 301 -22.139 -2.234 -4.486 1.00 44.63 O ATOM 17 HG SER A 301 -21.339 -1.791 -4.107 1.00 0.00 H ATOM 18 H SER A 301 -24.488 0.898 -5.066 1.00 0.00 H ATOM 19 N CYS A 302 -21.760 1.250 -3.408 1.00 29.97 N ATOM 20 CA CYS A 302 -20.540 1.840 -2.879 1.00 28.47 C ATOM 21 C CYS A 302 -20.868 3.193 -2.268 1.00 28.81 C ATOM 22 O CYS A 302 -21.305 4.105 -2.972 1.00 29.08 O ATOM 23 CB CYS A 302 -19.487 1.992 -3.980 1.00 30.15 C ATOM 24 SG CYS A 302 -17.945 2.666 -3.369 1.00 25.00 S ATOM 25 H CYS A 302 -22.241 1.726 -4.198 1.00 0.00 H ATOM 26 N LYS A 303 -20.645 3.322 -0.959 1.00 30.57 N ATOM 27 CA LYS A 303 -20.858 4.587 -0.266 1.00 33.81 C ATOM 28 C LYS A 303 -19.973 5.707 -0.790 1.00 30.18 C ATOM 29 O LYS A 303 -20.363 6.881 -0.699 1.00 31.30 O ATOM 30 CB LYS A 303 -20.613 4.401 1.236 1.00 34.56 C ATOM 31 CG LYS A 303 -19.145 4.694 1.627 1.00 40.62 C ATOM 32 CD LYS A 303 -18.950 5.112 3.064 1.00 48.21 C ATOM 33 CE LYS A 303 -19.344 3.997 3.959 1.00 46.88 C ATOM 34 NZ LYS A 303 -18.614 3.965 5.270 1.00 56.96 N ATOM 35 HZ1 LYS A 303 -17.594 3.867 5.095 1.00 0.00 H ATOM 36 HZ2 LYS A 303 -18.795 4.848 5.788 1.00 0.00 H ATOM 37 HZ3 LYS A 303 -18.949 3.157 5.832 1.00 0.00 H ATOM 38 H LYS A 303 -20.310 2.499 -0.419 1.00 0.00 H ATOM 39 N HIS A 304 -18.803 5.379 -1.348 1.00 28.17 N ATOM 40 CA HIS A 304 -17.810 6.411 -1.640 1.00 27.65 C ATOM 41 C HIS A 304 -18.099 7.111 -2.949 1.00 26.24 C ATOM 42 O HIS A 304 -17.903 8.321 -3.062 1.00 35.20 O ATOM 43 CB HIS A 304 -16.414 5.806 -1.666 1.00 28.17 C ATOM 44 CG HIS A 304 -15.974 5.306 -0.333 1.00 31.45 C ATOM 45 ND1 HIS A 304 -16.294 4.045 0.118 1.00 33.18 N ATOM 46 CD2 HIS A 304 -15.291 5.907 0.669 1.00 33.56 C ATOM 47 CE1 HIS A 304 -15.811 3.882 1.337 1.00 33.99 C ATOM 48 NE2 HIS A 304 -15.195 4.996 1.694 1.00 36.76 N ATOM 49 H HIS A 304 -18.599 4.385 -1.575 1.00 0.00 H ATOM 50 N CYS A 305 -18.552 6.384 -3.949 1.00 24.62 N ATOM 51 CA CYS A 305 -18.876 7.022 -5.209 1.00 23.61 C ATOM 52 C CYS A 305 -20.362 7.017 -5.516 1.00 28.10 C ATOM 53 O CYS A 305 -20.774 7.666 -6.486 1.00 24.42 O ATOM 54 CB CYS A 305 -18.102 6.344 -6.335 1.00 24.59 C ATOM 55 SG CYS A 305 -18.726 4.653 -6.514 1.00 21.82 S ATOM 56 H CYS A 305 -18.677 5.358 -3.835 1.00 0.00 H ATOM 57 N LYS A 306 -21.170 6.350 -4.684 1.00 25.51 N ATOM 58 CA LYS A 306 -22.612 6.171 -4.903 1.00 26.75 C ATOM 59 C LYS A 306 -22.893 5.672 -6.314 1.00 26.25 C ATOM 60 O LYS A 306 -23.868 6.066 -6.961 1.00 28.41 O ATOM 61 CB LYS A 306 -23.386 7.448 -4.578 1.00 28.49 C ATOM 62 CG LYS A 306 -23.165 7.883 -3.140 1.00 30.65 C ATOM 63 CD LYS A 306 -23.588 9.308 -2.843 1.00 40.58 C ATOM 64 CE LYS A 306 -25.086 9.422 -2.762 1.00 43.92 C ATOM 65 NZ LYS A 306 -25.495 10.827 -2.467 1.00 45.67 N ATOM 66 HZ1 LYS A 306 -25.086 11.122 -1.558 1.00 0.00 H ATOM 67 HZ2 LYS A 306 -25.151 11.453 -3.223 1.00 0.00 H ATOM 68 HZ3 LYS A 306 -26.532 10.881 -2.416 1.00 0.00 H ATOM 69 H LYS A 306 -20.751 5.932 -3.829 1.00 0.00 H ATOM 70 N ASP A 307 -21.991 4.807 -6.787 1.00 24.19 N ATOM 71 CA ASP A 307 -22.145 4.059 -8.028 1.00 23.81 C ATOM 72 C ASP A 307 -22.183 4.983 -9.238 1.00 27.41 C ATOM 73 O ASP A 307 -22.783 4.648 -10.261 1.00 34.81 O ATOM 74 CB ASP A 307 -23.387 3.157 -7.986 1.00 26.12 C ATOM 75 CG ASP A 307 -23.338 2.131 -6.849 1.00 32.93 C ATOM 76 OD1 ASP A 307 -22.243 1.900 -6.291 1.00 27.69 O ATOM 77 OD2 ASP A 307 -24.399 1.557 -6.508 1.00 38.18 O ATOM 78 H ASP A 307 -21.123 4.658 -6.234 1.00 0.00 H ATOM 79 N ASP A 308 -21.532 6.142 -9.143 1.00 23.14 N ATOM 80 CA ASP A 308 -21.472 7.089 -10.257 1.00 24.79 C ATOM 81 C ASP A 308 -20.344 6.678 -11.202 1.00 21.13 C ATOM 82 O ASP A 308 -19.168 6.806 -10.863 1.00 22.20 O ATOM 83 CB ASP A 308 -21.258 8.507 -9.734 1.00 22.09 C ATOM 84 CG ASP A 308 -21.259 9.549 -10.842 1.00 23.37 C ATOM 85 OD1 ASP A 308 -21.293 9.175 -12.044 1.00 26.82 O ATOM 86 OD2 ASP A 308 -21.246 10.751 -10.502 1.00 23.84 O ATOM 87 H ASP A 308 -21.053 6.380 -8.251 1.00 0.00 H ATOM 88 N VAL A 309 -20.696 6.210 -12.404 1.00 25.72 N ATOM 89 CA VAL A 309 -19.660 5.760 -13.330 1.00 24.15 C ATOM 90 C VAL A 309 -18.766 6.903 -13.800 1.00 24.62 C ATOM 91 O VAL A 309 -17.684 6.655 -14.345 1.00 24.61 O ATOM 92 CB VAL A 309 -20.279 5.048 -14.551 1.00 34.21 C ATOM 93 CG1 VAL A 309 -21.252 3.966 -14.100 1.00 38.92 C ATOM 94 CG2 VAL A 309 -20.962 6.050 -15.458 1.00 36.80 C ATOM 95 H VAL A 309 -21.699 6.167 -12.677 1.00 0.00 H ATOM 96 N ASN A 310 -19.194 8.151 -13.623 1.00 24.80 N ATOM 97 CA ASN A 310 -18.395 9.295 -14.033 1.00 26.29 C ATOM 98 C ASN A 310 -17.489 9.800 -12.927 1.00 24.35 C ATOM 99 O ASN A 310 -16.757 10.773 -13.137 1.00 26.21 O ATOM 100 CB ASN A 310 -19.304 10.421 -14.520 1.00 31.79 C ATOM 101 CG ASN A 310 -19.875 10.135 -15.889 1.00 38.13 C ATOM 102 OD1 ASN A 310 -21.088 10.117 -16.079 1.00 38.12 O ATOM 103 ND2 ASN A 310 -18.995 9.878 -16.848 1.00 36.93 N ATOM 104 HD22 ASN A 310 -17.976 9.905 -16.640 1.00 0.00 H ATOM 105 HD21 ASN A 310 -19.324 9.649 -17.808 1.00 0.00 H ATOM 106 H ASN A 310 -20.122 8.312 -13.181 1.00 0.00 H ATOM 107 N ARG A 311 -17.532 9.174 -11.760 1.00 23.60 N ATOM 108 CA ARG A 311 -16.606 9.463 -10.683 1.00 22.90 C ATOM 109 C ARG A 311 -15.525 8.395 -10.623 1.00 24.94 C ATOM 110 O ARG A 311 -15.762 7.225 -10.935 1.00 24.10 O ATOM 111 CB ARG A 311 -17.330 9.525 -9.341 1.00 30.03 C ATOM 112 CG ARG A 311 -17.680 10.924 -8.951 1.00 34.82 C ATOM 113 CD ARG A 311 -18.544 10.974 -7.714 1.00 41.79 C ATOM 114 NE ARG A 311 -19.238 12.257 -7.663 1.00 42.94 N ATOM 115 CZ ARG A 311 -18.651 13.427 -7.420 1.00 46.04 C ATOM 116 NH1 ARG A 311 -17.346 13.497 -7.176 1.00 43.64 N ATOM 117 NH2 ARG A 311 -19.374 14.535 -7.411 1.00 42.08 N ATOM 118 HE ARG A 311 -20.265 12.257 -7.828 1.00 0.00 H ATOM 119 HH12 ARG A 311 -16.901 14.418 -6.988 1.00 0.00 H ATOM 120 HH11 ARG A 311 -16.770 12.631 -7.173 1.00 0.00 H ATOM 121 HH22 ARG A 311 -18.919 15.451 -7.222 1.00 0.00 H ATOM 122 HH21 ARG A 311 -20.397 14.490 -7.593 1.00 0.00 H ATOM 123 H ARG A 311 -18.259 8.446 -11.611 1.00 0.00 H ATOM 124 N LEU A 312 -14.329 8.812 -10.235 1.00 20.58 N ATOM 125 CA LEU A 312 -13.294 7.855 -9.892 1.00 18.77 C ATOM 126 C LEU A 312 -13.598 7.274 -8.520 1.00 18.09 C ATOM 127 O LEU A 312 -14.181 7.948 -7.666 1.00 21.06 O ATOM 128 CB LEU A 312 -11.925 8.525 -9.864 1.00 20.34 C ATOM 129 CG LEU A 312 -11.447 9.180 -11.150 1.00 25.20 C ATOM 130 CD1 LEU A 312 -10.192 9.969 -10.845 1.00 34.65 C ATOM 131 CD2 LEU A 312 -11.189 8.111 -12.190 1.00 23.28 C ATOM 132 H LEU A 312 -14.131 9.831 -10.176 1.00 0.00 H ATOM 133 N CYS A 313 -13.192 6.023 -8.298 1.00 16.90 N ATOM 134 CA CYS A 313 -13.427 5.434 -6.983 1.00 16.68 C ATOM 135 C CYS A 313 -12.410 4.342 -6.710 1.00 16.51 C ATOM 136 O CYS A 313 -12.376 3.334 -7.417 1.00 17.01 O ATOM 137 CB CYS A 313 -14.836 4.871 -6.869 1.00 17.36 C ATOM 138 SG CYS A 313 -15.133 4.281 -5.180 1.00 18.72 S ATOM 139 H CYS A 313 -12.718 5.478 -9.046 1.00 0.00 H ATOM 140 N ARG A 314 -11.607 4.521 -5.666 1.00 19.10 N ATOM 141 CA ARG A 314 -10.610 3.508 -5.359 1.00 17.00 C ATOM 142 C ARG A 314 -11.174 2.379 -4.518 1.00 19.64 C ATOM 143 O ARG A 314 -10.472 1.402 -4.273 1.00 18.93 O ATOM 144 CB ARG A 314 -9.392 4.154 -4.684 1.00 17.52 C ATOM 145 CG ARG A 314 -8.565 4.940 -5.710 1.00 18.54 C ATOM 146 CD ARG A 314 -7.740 6.029 -5.074 1.00 23.96 C ATOM 147 NE ARG A 314 -6.687 5.470 -4.231 1.00 23.30 N ATOM 148 CZ ARG A 314 -5.909 6.210 -3.448 1.00 25.20 C ATOM 149 NH1 ARG A 314 -6.082 7.526 -3.417 1.00 24.14 N ATOM 150 NH2 ARG A 314 -4.973 5.644 -2.694 1.00 24.27 N ATOM 151 HE ARG A 314 -6.538 4.441 -4.244 1.00 0.00 H ATOM 152 HH12 ARG A 314 -5.479 8.116 -2.808 1.00 0.00 H ATOM 153 HH11 ARG A 314 -6.820 7.967 -4.002 1.00 0.00 H ATOM 154 HH22 ARG A 314 -4.370 6.233 -2.085 1.00 0.00 H ATOM 155 HH21 ARG A 314 -4.844 4.612 -2.713 1.00 0.00 H ATOM 156 H ARG A 314 -11.691 5.374 -5.077 1.00 0.00 H ATOM 157 N VAL A 315 -12.437 2.457 -4.120 1.00 19.63 N ATOM 158 CA VAL A 315 -13.027 1.350 -3.380 1.00 19.19 C ATOM 159 C VAL A 315 -13.653 0.326 -4.316 1.00 19.73 C ATOM 160 O VAL A 315 -13.517 -0.879 -4.100 1.00 24.33 O ATOM 161 CB VAL A 315 -14.047 1.882 -2.360 1.00 20.62 C ATOM 162 CG1 VAL A 315 -14.720 0.720 -1.646 1.00 23.80 C ATOM 163 CG2 VAL A 315 -13.362 2.817 -1.378 1.00 26.74 C ATOM 164 H VAL A 315 -13.002 3.303 -4.335 1.00 0.00 H ATOM 165 N CYS A 316 -14.328 0.766 -5.378 1.00 15.09 N ATOM 166 CA CYS A 316 -14.986 -0.164 -6.286 1.00 15.01 C ATOM 167 C CYS A 316 -14.427 -0.142 -7.699 1.00 19.54 C ATOM 168 O CYS A 316 -14.878 -0.933 -8.536 1.00 23.57 O ATOM 169 CB CYS A 316 -16.502 0.086 -6.315 1.00 22.00 C ATOM 170 SG CYS A 316 -17.043 1.661 -7.022 1.00 22.04 S ATOM 171 H CYS A 316 -14.386 1.788 -5.561 1.00 0.00 H ATOM 172 N ALA A 317 -13.447 0.714 -7.993 1.00 14.46 N ATOM 173 CA ALA A 317 -12.743 0.635 -9.269 1.00 15.81 C ATOM 174 C ALA A 317 -11.269 0.422 -8.964 1.00 20.67 C ATOM 175 O ALA A 317 -10.953 -0.115 -7.898 1.00 17.15 O ATOM 176 CB ALA A 317 -12.986 1.887 -10.117 1.00 16.71 C ATOM 177 H ALA A 317 -13.181 1.447 -7.304 1.00 0.00 H ATOM 178 N CYS A 318 -10.358 0.818 -9.858 1.00 15.51 N ATOM 179 CA CYS A 318 -8.938 0.584 -9.587 1.00 14.13 C ATOM 180 C CYS A 318 -8.557 1.198 -8.252 1.00 13.94 C ATOM 181 O CYS A 318 -8.773 2.388 -8.030 1.00 15.13 O ATOM 182 CB CYS A 318 -8.038 1.170 -10.679 1.00 14.74 C ATOM 183 SG CYS A 318 -6.254 0.902 -10.324 1.00 15.44 S ATOM 184 H CYS A 318 -10.654 1.288 -10.737 1.00 0.00 H ATOM 185 N HIS A 319 -7.987 0.371 -7.368 1.00 13.99 N ATOM 186 CA HIS A 319 -7.651 0.821 -6.019 1.00 17.09 C ATOM 187 C HIS A 319 -6.512 1.834 -6.003 1.00 20.18 C ATOM 188 O HIS A 319 -6.338 2.546 -5.004 1.00 19.44 O ATOM 189 CB HIS A 319 -7.272 -0.373 -5.143 1.00 14.27 C ATOM 190 CG HIS A 319 -7.366 -0.081 -3.676 1.00 14.44 C ATOM 191 ND1 HIS A 319 -6.384 -0.436 -2.774 1.00 24.32 N ATOM 192 CD2 HIS A 319 -8.329 0.541 -2.959 1.00 14.41 C ATOM 193 CE1 HIS A 319 -6.733 -0.026 -1.569 1.00 17.95 C ATOM 194 NE2 HIS A 319 -7.910 0.567 -1.653 1.00 21.90 N ATOM 195 H HIS A 319 -7.779 -0.609 -7.646 1.00 0.00 H ATOM 196 N LEU A 320 -5.726 1.904 -7.070 1.00 17.79 N ATOM 197 CA LEU A 320 -4.598 2.818 -7.149 1.00 17.89 C ATOM 198 C LEU A 320 -4.989 4.140 -7.800 1.00 22.45 C ATOM 199 O LEU A 320 -4.680 5.207 -7.263 1.00 26.43 O ATOM 200 CB LEU A 320 -3.444 2.152 -7.912 1.00 20.45 C ATOM 201 CG LEU A 320 -2.889 0.927 -7.163 1.00 21.09 C ATOM 202 CD1 LEU A 320 -1.828 0.199 -7.981 1.00 23.47 C ATOM 203 CD2 LEU A 320 -2.325 1.341 -5.807 1.00 23.41 C ATOM 204 H LEU A 320 -5.924 1.282 -7.880 1.00 0.00 H ATOM 205 N CYS A 321 -5.694 4.095 -8.936 1.00 19.62 N ATOM 206 CA CYS A 321 -6.016 5.318 -9.663 1.00 17.92 C ATOM 207 C CYS A 321 -7.490 5.707 -9.632 1.00 17.60 C ATOM 208 O CYS A 321 -7.811 6.855 -9.975 1.00 20.63 O ATOM 209 CB CYS A 321 -5.564 5.214 -11.136 1.00 18.91 C ATOM 210 SG CYS A 321 -6.617 4.190 -12.217 1.00 19.48 S ATOM 211 H CYS A 321 -6.016 3.178 -9.305 1.00 0.00 H ATOM 212 N GLY A 322 -8.384 4.801 -9.228 1.00 16.60 N ATOM 213 CA GLY A 322 -9.802 5.081 -9.183 1.00 15.67 C ATOM 214 C GLY A 322 -10.500 4.929 -10.507 1.00 17.82 C ATOM 215 O GLY A 322 -11.733 5.028 -10.556 1.00 16.09 O ATOM 216 H GLY A 322 -8.049 3.861 -8.935 1.00 0.00 H ATOM 217 N GLY A 323 -9.754 4.664 -11.575 1.00 15.32 N ATOM 218 CA GLY A 323 -10.345 4.623 -12.900 1.00 17.19 C ATOM 219 C GLY A 323 -11.128 3.350 -13.142 1.00 17.42 C ATOM 220 O GLY A 323 -10.804 2.275 -12.628 1.00 17.68 O ATOM 221 H GLY A 323 -8.736 4.484 -11.460 1.00 0.00 H ATOM 222 N ARG A 324 -12.169 3.482 -13.959 1.00 17.82 N ATOM 223 CA ARG A 324 -13.048 2.372 -14.285 1.00 16.06 C ATOM 224 C ARG A 324 -12.754 1.761 -15.644 1.00 18.40 C ATOM 225 O ARG A 324 -13.371 0.752 -15.997 1.00 21.24 O ATOM 226 CB ARG A 324 -14.509 2.836 -14.236 1.00 16.61 C ATOM 227 CG ARG A 324 -14.889 3.478 -12.898 1.00 16.70 C ATOM 228 CD ARG A 324 -16.375 3.777 -12.867 1.00 19.27 C ATOM 229 NE ARG A 324 -16.727 4.581 -11.704 1.00 19.30 N ATOM 230 CZ ARG A 324 -17.003 4.073 -10.509 1.00 18.77 C ATOM 231 NH1 ARG A 324 -16.963 2.755 -10.319 1.00 21.28 N ATOM 232 NH2 ARG A 324 -17.306 4.883 -9.503 1.00 20.43 N ATOM 233 HE ARG A 324 -16.764 5.614 -11.817 1.00 0.00 H ATOM 234 HH12 ARG A 324 -17.179 2.358 -9.382 1.00 0.00 H ATOM 235 HH11 ARG A 324 -16.715 2.123 -11.107 1.00 0.00 H ATOM 236 HH22 ARG A 324 -17.523 4.489 -8.565 1.00 0.00 H ATOM 237 HH21 ARG A 324 -17.327 5.912 -9.652 1.00 0.00 H ATOM 238 H ARG A 324 -12.361 4.414 -14.380 1.00 0.00 H ATOM 239 N GLN A 325 -11.859 2.362 -16.419 1.00 17.99 N ATOM 240 CA GLN A 325 -11.597 1.868 -17.757 1.00 19.13 C ATOM 241 C GLN A 325 -10.869 0.531 -17.698 1.00 18.38 C ATOM 242 O GLN A 325 -10.303 0.142 -16.670 1.00 17.61 O ATOM 243 CB GLN A 325 -10.773 2.882 -18.547 1.00 20.35 C ATOM 244 CG GLN A 325 -9.284 2.815 -18.264 1.00 20.65 C ATOM 245 CD GLN A 325 -8.878 3.580 -17.026 1.00 26.72 C ATOM 246 OE1 GLN A 325 -9.718 4.138 -16.317 1.00 27.38 O ATOM 247 NE2 GLN A 325 -7.579 3.620 -16.762 1.00 26.11 N ATOM 248 HE22 GLN A 325 -6.906 3.134 -17.388 1.00 0.00 H ATOM 249 HE21 GLN A 325 -7.233 4.137 -15.929 1.00 0.00 H ATOM 250 H GLN A 325 -11.343 3.192 -16.064 1.00 0.00 H ATOM 251 N ASP A 326 -10.888 -0.173 -18.825 1.00 19.47 N ATOM 252 CA ASP A 326 -10.185 -1.444 -18.974 1.00 19.92 C ATOM 253 C ASP A 326 -10.485 -2.436 -17.848 1.00 23.49 C ATOM 254 O ASP A 326 -9.564 -2.951 -17.211 1.00 19.87 O ATOM 255 CB ASP A 326 -8.686 -1.196 -19.070 1.00 20.33 C ATOM 256 CG ASP A 326 -8.305 -0.424 -20.308 1.00 25.12 C ATOM 257 OD1 ASP A 326 -7.348 0.368 -20.223 1.00 26.65 O ATOM 258 OD2 ASP A 326 -8.951 -0.622 -21.355 1.00 28.39 O ATOM 259 H ASP A 326 -11.426 0.197 -19.635 1.00 0.00 H ATOM 260 N PRO A 327 -11.763 -2.745 -17.594 1.00 24.37 N ATOM 261 CA PRO A 327 -12.067 -3.701 -16.514 1.00 22.27 C ATOM 262 C PRO A 327 -11.459 -5.074 -16.739 1.00 22.27 C ATOM 263 O PRO A 327 -11.189 -5.787 -15.763 1.00 24.90 O ATOM 264 CB PRO A 327 -13.603 -3.746 -16.507 1.00 26.96 C ATOM 265 CG PRO A 327 -14.000 -3.335 -17.884 1.00 26.85 C ATOM 266 CD PRO A 327 -12.980 -2.321 -18.314 1.00 26.56 C ATOM 267 N ASP A 328 -11.217 -5.461 -17.998 1.00 25.34 N ATOM 268 CA ASP A 328 -10.556 -6.731 -18.262 1.00 25.48 C ATOM 269 C ASP A 328 -9.074 -6.704 -17.902 1.00 30.32 C ATOM 270 O ASP A 328 -8.428 -7.756 -17.939 1.00 26.80 O ATOM 271 CB ASP A 328 -10.751 -7.132 -19.735 1.00 29.38 C ATOM 272 CG ASP A 328 -10.569 -5.975 -20.701 1.00 42.63 C ATOM 273 OD1 ASP A 328 -10.827 -4.801 -20.338 1.00 43.97 O ATOM 274 OD2 ASP A 328 -10.181 -6.250 -21.857 1.00 52.75 O ATOM 275 H ASP A 328 -11.503 -4.851 -18.791 1.00 0.00 H ATOM 276 N LYS A 329 -8.522 -5.539 -17.556 1.00 24.49 N ATOM 277 CA LYS A 329 -7.146 -5.425 -17.097 1.00 23.16 C ATOM 278 C LYS A 329 -7.069 -5.104 -15.614 1.00 20.47 C ATOM 279 O LYS A 329 -5.970 -4.860 -15.102 1.00 21.45 O ATOM 280 CB LYS A 329 -6.385 -4.351 -17.875 1.00 25.37 C ATOM 281 CG LYS A 329 -6.121 -4.661 -19.342 1.00 29.05 C ATOM 282 CD LYS A 329 -5.365 -3.494 -19.976 1.00 38.58 C ATOM 283 CE LYS A 329 -4.814 -3.839 -21.348 1.00 42.16 C ATOM 284 NZ LYS A 329 -3.840 -2.812 -21.827 1.00 40.48 N ATOM 285 HZ1 LYS A 329 -4.314 -1.888 -21.887 1.00 0.00 H ATOM 286 HZ2 LYS A 329 -3.045 -2.753 -21.160 1.00 0.00 H ATOM 287 HZ3 LYS A 329 -3.486 -3.083 -22.767 1.00 0.00 H ATOM 288 H LYS A 329 -9.100 -4.676 -17.617 1.00 0.00 H ATOM 289 N GLN A 330 -8.205 -5.076 -14.916 1.00 19.64 N ATOM 290 CA GLN A 330 -8.230 -4.813 -13.484 1.00 17.19 C ATOM 291 C GLN A 330 -8.288 -6.143 -12.749 1.00 20.32 C ATOM 292 O GLN A 330 -9.332 -6.801 -12.727 1.00 22.49 O ATOM 293 CB GLN A 330 -9.423 -3.943 -13.104 1.00 16.99 C ATOM 294 CG GLN A 330 -9.314 -2.539 -13.626 1.00 18.20 C ATOM 295 CD GLN A 330 -10.452 -1.662 -13.174 1.00 23.21 C ATOM 296 OE1 GLN A 330 -11.073 -0.966 -13.978 1.00 26.74 O ATOM 297 NE2 GLN A 330 -10.741 -1.690 -11.888 1.00 21.05 N ATOM 298 HE22 GLN A 330 -10.190 -2.293 -11.244 1.00 0.00 H ATOM 299 HE21 GLN A 330 -11.520 -1.109 -11.517 1.00 0.00 H ATOM 300 H GLN A 330 -9.103 -5.248 -15.411 1.00 0.00 H ATOM 301 N LEU A 331 -7.172 -6.533 -12.142 1.00 17.96 N ATOM 302 CA LEU A 331 -7.131 -7.787 -11.412 1.00 15.41 C ATOM 303 C LEU A 331 -7.828 -7.624 -10.073 1.00 14.49 C ATOM 304 O LEU A 331 -7.694 -6.590 -9.417 1.00 16.74 O ATOM 305 CB LEU A 331 -5.690 -8.226 -11.173 1.00 15.94 C ATOM 306 CG LEU A 331 -4.764 -8.115 -12.378 1.00 18.09 C ATOM 307 CD1 LEU A 331 -3.388 -8.620 -12.001 1.00 20.45 C ATOM 308 CD2 LEU A 331 -5.329 -8.911 -13.562 1.00 18.89 C ATOM 309 H LEU A 331 -6.322 -5.936 -12.190 1.00 0.00 H ATOM 310 N MET A 332 -8.576 -8.651 -9.673 1.00 15.24 N ATOM 311 CA MET A 332 -9.244 -8.681 -8.376 1.00 17.72 C ATOM 312 C MET A 332 -8.380 -9.458 -7.391 1.00 17.42 C ATOM 313 O MET A 332 -8.054 -10.625 -7.634 1.00 18.47 O ATOM 314 CB MET A 332 -10.623 -9.334 -8.477 1.00 19.88 C ATOM 315 CG MET A 332 -11.505 -8.780 -9.573 1.00 22.89 C ATOM 316 SD MET A 332 -11.780 -7.028 -9.357 1.00 20.53 S ATOM 317 CE MET A 332 -12.735 -7.021 -7.838 1.00 21.63 C ATOM 318 H MET A 332 -8.689 -9.465 -10.311 1.00 0.00 H ATOM 319 N CYS A 333 -8.041 -8.827 -6.268 1.00 16.55 N ATOM 320 CA CYS A 333 -7.232 -9.496 -5.262 1.00 17.56 C ATOM 321 C CYS A 333 -8.036 -10.597 -4.586 1.00 21.36 C ATOM 322 O CYS A 333 -9.166 -10.373 -4.142 1.00 18.31 O ATOM 323 CB CYS A 333 -6.750 -8.497 -4.217 1.00 18.30 C ATOM 324 SG CYS A 333 -5.777 -9.296 -2.924 1.00 19.27 S ATOM 325 H CYS A 333 -8.357 -7.849 -6.110 1.00 0.00 H ATOM 326 N ASP A 334 -7.452 -11.791 -4.497 1.00 17.82 N ATOM 327 CA ASP A 334 -8.187 -12.898 -3.908 1.00 20.02 C ATOM 328 C ASP A 334 -8.148 -12.899 -2.395 1.00 21.51 C ATOM 329 O ASP A 334 -8.673 -13.835 -1.781 1.00 23.62 O ATOM 330 CB ASP A 334 -7.670 -14.216 -4.471 1.00 21.71 C ATOM 331 CG ASP A 334 -8.185 -14.451 -5.854 1.00 23.26 C ATOM 332 OD1 ASP A 334 -9.424 -14.471 -6.019 1.00 27.73 O ATOM 333 OD2 ASP A 334 -7.366 -14.561 -6.778 1.00 24.24 O ATOM 334 H ASP A 334 -6.482 -11.929 -4.845 1.00 0.00 H ATOM 335 N GLU A 335 -7.562 -11.870 -1.783 1.00 20.47 N ATOM 336 CA GLU A 335 -7.688 -11.663 -0.345 1.00 22.73 C ATOM 337 C GLU A 335 -8.642 -10.522 -0.022 1.00 24.43 C ATOM 338 O GLU A 335 -9.634 -10.736 0.683 1.00 26.67 O ATOM 339 CB GLU A 335 -6.318 -11.408 0.301 1.00 25.50 C ATOM 340 CG GLU A 335 -6.410 -10.998 1.771 1.00 25.56 C ATOM 341 CD GLU A 335 -6.811 -12.130 2.691 1.00 41.20 C ATOM 342 OE1 GLU A 335 -7.017 -11.861 3.894 1.00 42.60 O ATOM 343 OE2 GLU A 335 -6.902 -13.289 2.232 1.00 39.82 O ATOM 344 H GLU A 335 -7.001 -11.198 -2.345 1.00 0.00 H ATOM 345 N CYS A 336 -8.376 -9.311 -0.528 1.00 19.90 N ATOM 346 CA CYS A 336 -9.130 -8.124 -0.131 1.00 19.77 C ATOM 347 C CYS A 336 -10.184 -7.707 -1.145 1.00 17.97 C ATOM 348 O CYS A 336 -11.010 -6.844 -0.828 1.00 19.87 O ATOM 349 CB CYS A 336 -8.184 -6.941 0.115 1.00 18.29 C ATOM 350 SG CYS A 336 -7.442 -6.276 -1.397 1.00 19.08 S ATOM 351 H CYS A 336 -7.610 -9.212 -1.224 1.00 0.00 H ATOM 352 N ASP A 337 -10.166 -8.288 -2.343 1.00 18.05 N ATOM 353 CA ASP A 337 -11.138 -8.036 -3.405 1.00 16.59 C ATOM 354 C ASP A 337 -11.080 -6.615 -3.948 1.00 17.68 C ATOM 355 O ASP A 337 -12.029 -6.167 -4.601 1.00 19.48 O ATOM 356 CB ASP A 337 -12.567 -8.360 -2.968 1.00 21.74 C ATOM 357 CG ASP A 337 -13.368 -9.027 -4.072 1.00 37.21 C ATOM 358 OD1 ASP A 337 -12.758 -9.468 -5.082 1.00 34.99 O ATOM 359 OD2 ASP A 337 -14.610 -9.096 -3.943 1.00 46.94 O ATOM 360 H ASP A 337 -9.405 -8.970 -2.537 1.00 0.00 H ATOM 361 N MET A 338 -9.993 -5.894 -3.710 1.00 17.04 N ATOM 362 CA MET A 338 -9.791 -4.645 -4.421 1.00 15.91 C ATOM 363 C MET A 338 -9.311 -4.940 -5.833 1.00 13.32 C ATOM 364 O MET A 338 -8.709 -5.986 -6.097 1.00 19.24 O ATOM 365 CB MET A 338 -8.790 -3.755 -3.690 1.00 17.01 C ATOM 366 CG MET A 338 -9.327 -3.213 -2.356 1.00 16.10 C ATOM 367 SD MET A 338 -10.756 -2.123 -2.510 1.00 18.82 S ATOM 368 CE MET A 338 -12.131 -3.235 -2.258 1.00 19.56 C ATOM 369 H MET A 338 -9.289 -6.222 -3.018 1.00 0.00 H ATOM 370 N ALA A 339 -9.596 -4.012 -6.741 1.00 15.98 N ATOM 371 CA ALA A 339 -9.231 -4.135 -8.146 1.00 13.68 C ATOM 372 C ALA A 339 -8.006 -3.285 -8.455 1.00 18.18 C ATOM 373 O ALA A 339 -7.823 -2.209 -7.887 1.00 17.51 O ATOM 374 CB ALA A 339 -10.382 -3.687 -9.044 1.00 17.25 C ATOM 375 H ALA A 339 -10.104 -3.158 -6.434 1.00 0.00 H ATOM 376 N PHE A 340 -7.180 -3.766 -9.387 1.00 15.30 N ATOM 377 CA PHE A 340 -5.923 -3.101 -9.732 1.00 14.83 C ATOM 378 C PHE A 340 -5.698 -3.201 -11.229 1.00 17.68 C ATOM 379 O PHE A 340 -5.577 -4.311 -11.748 1.00 18.26 O ATOM 380 CB PHE A 340 -4.736 -3.741 -9.006 1.00 16.39 C ATOM 381 CG PHE A 340 -4.817 -3.638 -7.521 1.00 21.11 C ATOM 382 CD1 PHE A 340 -5.619 -4.507 -6.800 1.00 16.52 C ATOM 383 CD2 PHE A 340 -4.090 -2.668 -6.841 1.00 20.01 C ATOM 384 CE1 PHE A 340 -5.725 -4.390 -5.420 1.00 19.08 C ATOM 385 CE2 PHE A 340 -4.172 -2.568 -5.455 1.00 18.27 C ATOM 386 CZ PHE A 340 -4.987 -3.429 -4.752 1.00 21.64 C ATOM 387 H PHE A 340 -7.438 -4.642 -9.884 1.00 0.00 H ATOM 388 N HIS A 341 -5.615 -2.060 -11.920 1.00 16.72 N ATOM 389 CA HIS A 341 -5.114 -2.082 -13.294 1.00 16.89 C ATOM 390 C HIS A 341 -3.742 -2.734 -13.318 1.00 17.30 C ATOM 391 O HIS A 341 -2.880 -2.393 -12.508 1.00 19.69 O ATOM 392 CB HIS A 341 -4.984 -0.666 -13.857 1.00 16.13 C ATOM 393 CG HIS A 341 -6.280 -0.022 -14.230 1.00 15.44 C ATOM 394 ND1 HIS A 341 -6.669 1.196 -13.720 1.00 20.66 N ATOM 395 CD2 HIS A 341 -7.246 -0.392 -15.103 1.00 19.75 C ATOM 396 CE1 HIS A 341 -7.837 1.535 -14.235 1.00 17.62 C ATOM 397 NE2 HIS A 341 -8.208 0.589 -15.081 1.00 21.35 N ATOM 398 H HIS A 341 -5.905 -1.162 -11.483 1.00 0.00 H ATOM 399 N ILE A 342 -3.529 -3.656 -14.265 1.00 20.46 N ATOM 400 CA ILE A 342 -2.197 -4.247 -14.376 1.00 19.34 C ATOM 401 C ILE A 342 -1.152 -3.159 -14.564 1.00 19.07 C ATOM 402 O ILE A 342 -0.008 -3.297 -14.114 1.00 26.08 O ATOM 403 CB ILE A 342 -2.123 -5.295 -15.510 1.00 21.05 C ATOM 404 CG1 ILE A 342 -2.553 -4.708 -16.851 1.00 21.34 C ATOM 405 CG2 ILE A 342 -2.935 -6.545 -15.156 1.00 21.33 C ATOM 406 CD1 ILE A 342 -2.185 -5.598 -18.025 1.00 25.66 C ATOM 407 H ILE A 342 -4.294 -3.945 -14.907 1.00 0.00 H ATOM 408 N TYR A 343 -1.524 -2.049 -15.195 1.00 20.72 N ATOM 409 CA TYR A 343 -0.562 -0.997 -15.484 1.00 22.59 C ATOM 410 C TYR A 343 -0.459 0.061 -14.394 1.00 26.76 C ATOM 411 O TYR A 343 0.370 0.972 -14.519 1.00 26.66 O ATOM 412 CB TYR A 343 -0.897 -0.328 -16.815 1.00 23.51 C ATOM 413 CG TYR A 343 -2.335 0.076 -17.028 1.00 20.56 C ATOM 414 CD1 TYR A 343 -2.845 1.239 -16.466 1.00 22.16 C ATOM 415 CD2 TYR A 343 -3.163 -0.663 -17.862 1.00 25.55 C ATOM 416 CE1 TYR A 343 -4.155 1.631 -16.704 1.00 27.30 C ATOM 417 CE2 TYR A 343 -4.470 -0.283 -18.101 1.00 23.99 C ATOM 418 CZ TYR A 343 -4.961 0.866 -17.527 1.00 23.76 C ATOM 419 OH TYR A 343 -6.269 1.234 -17.778 1.00 23.65 O ATOM 420 HH TYR A 343 -6.391 1.370 -18.751 1.00 0.00 H ATOM 421 H TYR A 343 -2.516 -1.932 -15.486 1.00 0.00 H ATOM 422 N CYS A 344 -1.278 -0.018 -13.347 1.00 20.55 N ATOM 423 CA CYS A 344 -1.096 0.846 -12.190 1.00 20.45 C ATOM 424 C CYS A 344 -0.195 0.218 -11.142 1.00 24.17 C ATOM 425 O CYS A 344 0.356 0.938 -10.302 1.00 24.51 O ATOM 426 CB CYS A 344 -2.444 1.192 -11.555 1.00 19.81 C ATOM 427 SG CYS A 344 -3.399 2.355 -12.549 1.00 22.81 S ATOM 428 H CYS A 344 -2.058 -0.706 -13.356 1.00 0.00 H ATOM 429 N LEU A 345 -0.023 -1.100 -11.185 1.00 24.30 N ATOM 430 CA LEU A 345 0.866 -1.762 -10.244 1.00 29.10 C ATOM 431 C LEU A 345 2.293 -1.263 -10.433 1.00 33.81 C ATOM 432 O LEU A 345 2.674 -0.776 -11.501 1.00 31.52 O ATOM 433 CB LEU A 345 0.795 -3.281 -10.425 1.00 24.83 C ATOM 434 CG LEU A 345 -0.584 -3.902 -10.180 1.00 21.61 C ATOM 435 CD1 LEU A 345 -0.648 -5.318 -10.739 1.00 25.05 C ATOM 436 CD2 LEU A 345 -0.918 -3.906 -8.684 1.00 24.40 C ATOM 437 H LEU A 345 -0.529 -1.663 -11.898 1.00 0.00 H ATOM 438 N ASP A 346 3.079 -1.361 -9.369 1.00 35.01 N ATOM 439 CA ASP A 346 4.481 -0.953 -9.388 1.00 40.64 C ATOM 440 C ASP A 346 5.322 -2.129 -8.916 1.00 42.63 C ATOM 441 O ASP A 346 5.327 -2.431 -7.704 1.00 46.41 O ATOM 442 CB ASP A 346 4.708 0.274 -8.512 1.00 48.05 C ATOM 443 CG ASP A 346 6.147 0.724 -8.513 1.00 57.98 C ATOM 444 OD1 ASP A 346 6.859 0.414 -9.492 1.00 59.12 O ATOM 445 OD2 ASP A 346 6.566 1.380 -7.534 1.00 65.75 O ATOM 446 H ASP A 346 2.681 -1.743 -8.487 1.00 0.00 H ATOM 447 N PRO A 347 6.025 -2.835 -9.816 1.00 41.19 N ATOM 448 CA PRO A 347 6.090 -2.570 -11.258 1.00 40.88 C ATOM 449 C PRO A 347 4.807 -2.979 -11.956 1.00 37.33 C ATOM 450 O PRO A 347 4.050 -3.778 -11.411 1.00 37.96 O ATOM 451 CB PRO A 347 7.259 -3.448 -11.733 1.00 44.82 C ATOM 452 CG PRO A 347 7.814 -4.107 -10.498 1.00 45.54 C ATOM 453 CD PRO A 347 6.742 -4.071 -9.474 1.00 41.79 C ATOM 454 N PRO A 348 4.547 -2.426 -13.134 1.00 35.04 N ATOM 455 CA PRO A 348 3.359 -2.843 -13.882 1.00 35.43 C ATOM 456 C PRO A 348 3.538 -4.239 -14.455 1.00 41.17 C ATOM 457 O PRO A 348 4.648 -4.661 -14.786 1.00 45.63 O ATOM 458 CB PRO A 348 3.246 -1.789 -14.989 1.00 30.49 C ATOM 459 CG PRO A 348 4.648 -1.275 -15.164 1.00 33.91 C ATOM 460 CD PRO A 348 5.271 -1.326 -13.798 1.00 35.49 C ATOM 461 N LEU A 349 2.426 -4.969 -14.537 1.00 30.90 N ATOM 462 CA LEU A 349 2.388 -6.238 -15.251 1.00 32.30 C ATOM 463 C LEU A 349 1.993 -5.987 -16.699 1.00 31.57 C ATOM 464 O LEU A 349 1.076 -5.208 -16.975 1.00 32.15 O ATOM 465 CB LEU A 349 1.398 -7.204 -14.602 1.00 29.47 C ATOM 466 CG LEU A 349 1.576 -7.474 -13.117 1.00 29.85 C ATOM 467 CD1 LEU A 349 0.408 -8.323 -12.613 1.00 29.04 C ATOM 468 CD2 LEU A 349 2.900 -8.164 -12.848 1.00 30.98 C ATOM 469 H LEU A 349 1.560 -4.622 -14.078 1.00 0.00 H ATOM 470 N SER A 350 2.691 -6.640 -17.630 1.00 31.70 N ATOM 471 CA SER A 350 2.410 -6.364 -19.033 1.00 32.72 C ATOM 472 C SER A 350 1.248 -7.182 -19.584 1.00 38.06 C ATOM 473 O SER A 350 0.824 -6.931 -20.718 1.00 37.13 O ATOM 474 CB SER A 350 3.660 -6.600 -19.885 1.00 37.97 C ATOM 475 OG SER A 350 4.251 -7.844 -19.568 1.00 43.78 O ATOM 476 HG SER A 350 5.056 -7.978 -20.128 1.00 0.00 H ATOM 477 H SER A 350 3.420 -7.331 -17.360 1.00 0.00 H ATOM 478 N SER A 351 0.725 -8.145 -18.825 1.00 34.54 N ATOM 479 CA SER A 351 -0.492 -8.846 -19.215 1.00 36.01 C ATOM 480 C SER A 351 -1.168 -9.401 -17.968 1.00 33.77 C ATOM 481 O SER A 351 -0.576 -9.463 -16.888 1.00 30.33 O ATOM 482 CB SER A 351 -0.203 -9.971 -20.209 1.00 44.37 C ATOM 483 OG SER A 351 0.615 -10.956 -19.610 1.00 47.35 O ATOM 484 HG SER A 351 0.794 -11.677 -20.264 1.00 0.00 H ATOM 485 H SER A 351 1.196 -8.402 -17.934 1.00 0.00 H ATOM 486 N VAL A 352 -2.417 -9.824 -18.145 1.00 27.95 N ATOM 487 CA VAL A 352 -3.210 -10.453 -17.091 1.00 27.25 C ATOM 488 C VAL A 352 -2.581 -11.801 -16.750 1.00 25.16 C ATOM 489 O VAL A 352 -2.387 -12.636 -17.647 1.00 30.21 O ATOM 490 CB VAL A 352 -4.678 -10.602 -17.526 1.00 29.18 C ATOM 491 CG1 VAL A 352 -5.471 -11.373 -16.506 1.00 28.11 C ATOM 492 CG2 VAL A 352 -5.307 -9.234 -17.752 1.00 34.64 C ATOM 493 H VAL A 352 -2.851 -9.701 -19.082 1.00 0.00 H ATOM 494 N PRO A 353 -2.225 -12.053 -15.492 1.00 25.29 N ATOM 495 CA PRO A 353 -1.591 -13.333 -15.142 1.00 29.44 C ATOM 496 C PRO A 353 -2.484 -14.523 -15.471 1.00 26.68 C ATOM 497 O PRO A 353 -3.707 -14.409 -15.575 1.00 31.55 O ATOM 498 CB PRO A 353 -1.362 -13.216 -13.628 1.00 28.29 C ATOM 499 CG PRO A 353 -1.389 -11.748 -13.345 1.00 24.57 C ATOM 500 CD PRO A 353 -2.377 -11.171 -14.321 1.00 23.29 C ATOM 501 N SER A 354 -1.847 -15.690 -15.627 1.00 29.36 N ATOM 502 CA SER A 354 -2.547 -16.921 -15.974 1.00 30.78 C ATOM 503 C SER A 354 -2.911 -17.775 -14.768 1.00 36.85 C ATOM 504 O SER A 354 -3.696 -18.718 -14.913 1.00 31.51 O ATOM 505 CB SER A 354 -1.703 -17.756 -16.942 1.00 36.10 C ATOM 506 OG SER A 354 -1.766 -17.204 -18.240 1.00 39.27 O ATOM 507 HG SER A 354 -2.706 -17.198 -18.550 1.00 0.00 H ATOM 508 H SER A 354 -0.816 -15.720 -15.496 1.00 0.00 H ATOM 509 N GLU A 355 -2.370 -17.481 -13.589 1.00 29.90 N ATOM 510 CA GLU A 355 -2.685 -18.308 -12.434 1.00 30.22 C ATOM 511 C GLU A 355 -4.145 -18.138 -12.031 1.00 27.42 C ATOM 512 O GLU A 355 -4.802 -17.151 -12.370 1.00 27.53 O ATOM 513 CB GLU A 355 -1.771 -17.970 -11.256 1.00 30.88 C ATOM 514 CG GLU A 355 -0.296 -18.208 -11.518 1.00 34.59 C ATOM 515 CD GLU A 355 0.394 -17.024 -12.168 1.00 39.43 C ATOM 516 OE1 GLU A 355 -0.298 -16.082 -12.586 1.00 34.86 O ATOM 517 OE2 GLU A 355 1.640 -17.042 -12.268 1.00 44.14 O ATOM 518 H GLU A 355 -1.728 -16.668 -13.494 1.00 0.00 H ATOM 519 N ASP A 356 -4.655 -19.135 -11.303 1.00 28.16 N ATOM 520 CA ASP A 356 -6.023 -19.067 -10.800 1.00 26.08 C ATOM 521 C ASP A 356 -6.210 -17.878 -9.876 1.00 31.22 C ATOM 522 O ASP A 356 -7.215 -17.165 -9.954 1.00 26.77 O ATOM 523 CB ASP A 356 -6.377 -20.347 -10.051 1.00 27.75 C ATOM 524 CG ASP A 356 -6.470 -21.543 -10.954 1.00 39.38 C ATOM 525 OD1 ASP A 356 -6.770 -21.350 -12.155 1.00 40.06 O ATOM 526 OD2 ASP A 356 -6.247 -22.671 -10.457 1.00 36.02 O ATOM 527 H ASP A 356 -4.071 -19.969 -11.092 1.00 0.00 H ATOM 528 N GLU A 357 -5.268 -17.671 -8.967 1.00 22.56 N ATOM 529 CA GLU A 357 -5.421 -16.652 -7.944 1.00 23.39 C ATOM 530 C GLU A 357 -4.295 -15.632 -8.023 1.00 26.10 C ATOM 531 O GLU A 357 -3.218 -15.893 -8.562 1.00 25.41 O ATOM 532 CB GLU A 357 -5.473 -17.282 -6.553 1.00 24.47 C ATOM 533 CG GLU A 357 -6.483 -18.403 -6.453 1.00 30.47 C ATOM 534 CD GLU A 357 -6.473 -19.079 -5.094 1.00 42.15 C ATOM 535 OE1 GLU A 357 -7.272 -20.017 -4.887 1.00 52.11 O ATOM 536 OE2 GLU A 357 -5.663 -18.676 -4.236 1.00 46.22 O ATOM 537 H GLU A 357 -4.404 -18.249 -8.987 1.00 0.00 H ATOM 538 N TRP A 358 -4.564 -14.459 -7.460 1.00 21.78 N ATOM 539 CA TRP A 358 -3.624 -13.354 -7.499 1.00 22.47 C ATOM 540 C TRP A 358 -3.847 -12.508 -6.259 1.00 21.36 C ATOM 541 O TRP A 358 -4.986 -12.288 -5.847 1.00 21.21 O ATOM 542 CB TRP A 358 -3.804 -12.503 -8.758 1.00 21.58 C ATOM 543 CG TRP A 358 -2.946 -11.276 -8.778 1.00 19.22 C ATOM 544 CD1 TRP A 358 -1.644 -11.192 -9.183 1.00 22.02 C ATOM 545 CD2 TRP A 358 -3.325 -9.952 -8.367 1.00 18.28 C ATOM 546 NE1 TRP A 358 -1.193 -9.898 -9.060 1.00 21.95 N ATOM 547 CE2 TRP A 358 -2.205 -9.116 -8.561 1.00 20.27 C ATOM 548 CE3 TRP A 358 -4.504 -9.393 -7.859 1.00 17.51 C ATOM 549 CZ2 TRP A 358 -2.230 -7.747 -8.267 1.00 19.11 C ATOM 550 CZ3 TRP A 358 -4.527 -8.037 -7.564 1.00 18.51 C ATOM 551 CH2 TRP A 358 -3.399 -7.229 -7.772 1.00 19.32 C ATOM 552 HE1 TRP A 358 -0.239 -9.566 -9.306 1.00 0.00 H ATOM 553 H TRP A 358 -5.476 -14.329 -6.977 1.00 0.00 H ATOM 554 N TYR A 359 -2.757 -12.040 -5.670 1.00 19.54 N ATOM 555 CA TYR A 359 -2.818 -11.284 -4.431 1.00 21.20 C ATOM 556 C TYR A 359 -2.122 -9.951 -4.637 1.00 22.55 C ATOM 557 O TYR A 359 -1.016 -9.898 -5.189 1.00 23.49 O ATOM 558 CB TYR A 359 -2.204 -12.084 -3.276 1.00 21.28 C ATOM 559 CG TYR A 359 -3.037 -13.310 -2.955 1.00 28.49 C ATOM 560 CD1 TYR A 359 -4.099 -13.239 -2.065 1.00 23.64 C ATOM 561 CD2 TYR A 359 -2.787 -14.524 -3.575 1.00 27.22 C ATOM 562 CE1 TYR A 359 -4.878 -14.351 -1.785 1.00 28.41 C ATOM 563 CE2 TYR A 359 -3.559 -15.638 -3.304 1.00 31.87 C ATOM 564 CZ TYR A 359 -4.601 -15.548 -2.409 1.00 31.63 C ATOM 565 OH TYR A 359 -5.368 -16.660 -2.143 1.00 33.83 O ATOM 566 HH TYR A 359 -5.793 -16.974 -2.980 1.00 0.00 H ATOM 567 H TYR A 359 -1.830 -12.219 -6.107 1.00 0.00 H ATOM 568 N CYS A 360 -2.789 -8.880 -4.215 1.00 20.16 N ATOM 569 CA CYS A 360 -2.339 -7.536 -4.491 1.00 18.41 C ATOM 570 C CYS A 360 -1.152 -7.192 -3.597 1.00 23.36 C ATOM 571 O CYS A 360 -0.806 -7.955 -2.685 1.00 20.06 O ATOM 572 CB CYS A 360 -3.502 -6.565 -4.295 1.00 20.39 C ATOM 573 SG CYS A 360 -3.770 -6.043 -2.579 1.00 20.50 S ATOM 574 H CYS A 360 -3.663 -9.015 -3.668 1.00 0.00 H ATOM 575 N PRO A 361 -0.489 -6.054 -3.849 1.00 23.26 N ATOM 576 CA PRO A 361 0.653 -5.671 -3.000 1.00 24.24 C ATOM 577 C PRO A 361 0.290 -5.469 -1.551 1.00 28.50 C ATOM 578 O PRO A 361 1.165 -5.599 -0.686 1.00 31.52 O ATOM 579 CB PRO A 361 1.138 -4.362 -3.634 1.00 28.80 C ATOM 580 CG PRO A 361 0.707 -4.464 -5.065 1.00 27.29 C ATOM 581 CD PRO A 361 -0.615 -5.162 -5.020 1.00 24.82 C ATOM 582 N GLU A 362 -0.964 -5.138 -1.248 1.00 19.23 N ATOM 583 CA GLU A 362 -1.342 -4.930 0.142 1.00 20.11 C ATOM 584 C GLU A 362 -1.605 -6.236 0.876 1.00 27.39 C ATOM 585 O GLU A 362 -1.750 -6.222 2.104 1.00 30.32 O ATOM 586 CB GLU A 362 -2.576 -4.022 0.233 1.00 21.03 C ATOM 587 CG GLU A 362 -2.370 -2.662 -0.441 1.00 24.49 C ATOM 588 CD GLU A 362 -3.634 -1.799 -0.505 1.00 29.43 C ATOM 589 OE1 GLU A 362 -4.577 -2.035 0.278 1.00 30.63 O ATOM 590 OE2 GLU A 362 -3.663 -0.862 -1.329 1.00 29.65 O ATOM 591 H GLU A 362 -1.671 -5.028 -2.003 1.00 0.00 H ATOM 592 N CYS A 363 -1.634 -7.363 0.169 1.00 23.21 N ATOM 593 CA CYS A 363 -2.027 -8.627 0.772 1.00 24.16 C ATOM 594 C CYS A 363 -0.951 -9.701 0.708 1.00 28.97 C ATOM 595 O CYS A 363 -0.950 -10.596 1.558 1.00 34.41 O ATOM 596 CB CYS A 363 -3.302 -9.159 0.097 1.00 27.90 C ATOM 597 SG CYS A 363 -4.758 -8.118 0.437 1.00 20.76 S ATOM 598 H CYS A 363 -1.370 -7.340 -0.837 1.00 0.00 H ATOM 599 N ARG A 364 -0.040 -9.640 -0.256 1.00 33.55 N ATOM 600 CA ARG A 364 0.992 -10.671 -0.391 1.00 39.47 C ATOM 601 C ARG A 364 2.199 -10.413 0.509 1.00 43.97 C ATOM 602 O ARG A 364 2.415 -9.288 0.961 1.00 42.38 O ATOM 603 CB ARG A 364 1.439 -10.784 -1.851 1.00 39.41 C ATOM 604 CG ARG A 364 2.139 -9.559 -2.403 1.00 37.99 C ATOM 605 CD ARG A 364 1.912 -9.487 -3.898 1.00 44.90 C ATOM 606 NE ARG A 364 2.684 -8.428 -4.530 1.00 47.81 N ATOM 607 CZ ARG A 364 2.308 -7.796 -5.638 1.00 46.43 C ATOM 608 NH1 ARG A 364 1.154 -8.110 -6.241 1.00 32.78 N ATOM 609 NH2 ARG A 364 3.083 -6.841 -6.140 1.00 51.63 N ATOM 610 HE ARG A 364 3.583 -8.149 -4.089 1.00 0.00 H ATOM 611 HH12 ARG A 364 0.867 -7.611 -7.107 1.00 0.00 H ATOM 612 HH11 ARG A 364 0.545 -8.853 -5.843 1.00 0.00 H ATOM 613 HH22 ARG A 364 2.797 -6.341 -7.006 1.00 0.00 H ATOM 614 HH21 ARG A 364 3.975 -6.593 -5.667 1.00 0.00 H ATOM 615 H ARG A 364 -0.059 -8.846 -0.927 1.00 0.00 H TER 616 ARG A 364 HETATM 617 ZN ZN A 1 -17.168 3.284 -5.408 1.00 21.59 ZN HETATM 618 ZN ZN A 2 -5.610 2.109 -12.155 1.00 18.64 ZN HETATM 619 ZN ZN A 3 -5.393 -7.388 -1.587 1.00 19.55 ZN HETATM 620 ZN ZN A 4 -5.351 0.114 0.032 1.00 17.89 ZN HETATM 621 O HOH 5 -21.521 12.143 -8.335 1.00 24.70 O HETATM 622 O HOH 6 -8.082 -21.583 -6.718 1.00 35.14 O HETATM 623 O HOH 7 -20.168 0.679 -7.115 1.00 37.45 O HETATM 624 O HOH 8 -11.239 -1.785 -5.997 1.00 19.45 O HETATM 625 O HOH 9 -10.996 -15.346 -4.208 1.00 41.10 O HETATM 626 O HOH 10 -15.596 -2.264 -3.571 1.00 23.88 O HETATM 627 O HOH 11 -9.359 -0.354 -23.895 1.00 31.52 O HETATM 628 O HOH 12 -26.484 0.000 0.000 1.00 40.48 O HETATM 629 O HOH 13 -4.143 -17.312 -19.347 1.00 42.95 O HETATM 630 O HOH 14 1.135 -11.233 -15.936 1.00 38.73 O HETATM 631 O HOH 15 3.625 -5.877 -9.853 1.00 43.85 O HETATM 632 O HOH 16 -3.015 -3.012 -24.345 1.00 42.81 O HETATM 633 O HOH 17 -1.920 -4.153 3.777 1.00 33.95 O HETATM 634 O HOH 18 -0.409 -4.823 -21.790 1.00 39.51 O HETATM 635 O HOH 19 -6.923 8.599 -11.826 1.00 22.95 O HETATM 636 O HOH 20 -5.096 -0.429 -21.930 1.00 27.47 O HETATM 637 O HOH 21 -7.954 2.606 -21.607 1.00 22.03 O HETATM 638 O HOH 22 -7.674 -9.397 4.787 1.00 35.19 O HETATM 639 O HOH 23 -12.236 0.688 -21.012 1.00 27.44 O HETATM 640 O HOH 24 0.848 -15.827 -15.868 1.00 48.22 O HETATM 641 O HOH 25 -8.092 -13.053 -8.910 1.00 23.57 O HETATM 642 O HOH 26 -19.707 -1.354 -5.298 1.00 42.33 O HETATM 643 O HOH 27 -11.061 -5.632 1.607 1.00 22.50 O HETATM 644 O HOH 28 0.621 -2.972 -18.457 1.00 34.69 O HETATM 645 O HOH 29 -9.319 -16.363 -8.420 1.00 28.44 O HETATM 646 O HOH 30 -15.287 11.738 -6.876 1.00 41.27 O HETATM 647 O HOH 31 -22.990 10.139 -14.116 1.00 44.61 O HETATM 648 O HOH 32 -2.168 5.539 -6.231 1.00 36.42 O HETATM 649 O HOH 33 -19.459 -1.213 -0.782 1.00 26.96 O HETATM 650 O HOH 34 -6.143 -22.866 -7.726 1.00 33.87 O HETATM 651 O HOH 35 -15.862 9.110 -5.776 1.00 40.96 O HETATM 652 O HOH 36 -26.932 2.294 -7.399 1.00 54.46 O HETATM 653 O HOH 37 -22.612 7.779 0.681 1.00 39.26 O HETATM 654 O HOH 38 3.322 1.801 -12.358 1.00 40.72 O HETATM 655 O HOH 39 -16.120 0.324 -11.408 1.00 36.30 O HETATM 656 O HOH 40 -4.330 -2.701 2.982 1.00 24.95 O HETATM 657 O HOH 41 1.921 2.337 -16.403 1.00 33.06 O HETATM 658 O HOH 42 1.565 -7.799 -8.990 1.00 30.18 O HETATM 659 O HOH 43 -1.287 -14.549 -10.096 1.00 39.12 O HETATM 660 O HOH 44 -16.707 5.179 -16.533 1.00 38.22 O HETATM 661 O HOH 45 -12.905 5.976 -15.038 1.00 22.30 O HETATM 662 O HOH 46 -11.756 6.726 -3.889 1.00 27.87 O HETATM 663 O HOH 47 -8.919 -10.347 -19.015 1.00 34.05 O HETATM 664 O HOH 48 -7.716 -15.569 0.295 1.00 46.11 O HETATM 665 O HOH 49 -16.066 -9.993 -6.253 1.00 52.44 O HETATM 666 O HOH 50 -10.217 6.915 -15.736 1.00 26.72 O HETATM 667 O HOH 51 -6.974 -3.633 0.299 1.00 24.43 O HETATM 668 O HOH 52 -23.448 2.153 0.178 1.00 31.37 O HETATM 669 O HOH 53 -13.942 11.668 -9.772 1.00 30.61 O HETATM 670 O HOH 54 4.011 -5.571 -1.374 1.00 56.51 O HETATM 671 O HOH 55 -15.101 -1.185 -14.607 1.00 45.51 O HETATM 672 O HOH 56 -15.695 3.708 5.598 1.00 57.36 O HETATM 673 O HOH 57 -0.027 -12.993 -6.327 1.00 35.15 O HETATM 674 O HOH 58 -14.840 7.379 -13.900 1.00 28.54 O HETATM 675 O HOH 59 -14.975 -6.066 -4.972 1.00 37.61 O HETATM 676 O HOH 60 -23.744 -4.685 -3.895 1.00 36.53 O HETATM 677 O HOH 61 -11.186 -13.294 0.532 1.00 53.48 O HETATM 678 O HOH 62 -13.761 -0.674 -12.452 1.00 30.31 O HETATM 679 O HOH 63 -3.639 -9.499 -21.059 1.00 44.81 O HETATM 680 O HOH 64 -9.673 3.205 -1.245 1.00 22.77 O HETATM 681 O HOH 65 -4.778 -14.347 -18.987 1.00 48.39 O HETATM 682 O HOH 66 1.579 -1.294 -6.496 1.00 43.37 O HETATM 683 O HOH 67 -22.553 10.457 -6.590 1.00 31.67 O HETATM 684 O HOH 68 -11.809 -11.937 -2.336 1.00 45.62 O HETATM 685 O HOH 69 2.481 -10.337 -9.339 1.00 48.05 O HETATM 686 O HOH 70 -10.554 2.768 -22.255 1.00 24.16 O HETATM 687 O HOH 71 -14.121 5.458 -17.258 1.00 36.56 O HETATM 688 O HOH 72 -27.023 13.125 0.376 1.00 53.76 O HETATM 689 O HOH 73 -12.740 -1.438 -22.221 1.00 43.16 O HETATM 690 O HOH 74 -17.952 -0.764 -2.824 1.00 30.06 O HETATM 691 O HOH 75 -1.940 -19.678 -2.923 1.00 51.34 O HETATM 692 O HOH 76 -10.432 8.439 -5.954 1.00 45.11 O HETATM 693 O HOH 77 -1.761 4.603 -10.924 1.00 38.70 O HETATM 694 O HOH 78 -24.732 -3.866 -1.475 1.00 48.92 O HETATM 695 O HOH 79 -0.260 -2.268 3.004 1.00 53.74 O HETATM 696 O HOH 80 -17.893 0.647 -14.001 1.00 45.58 O HETATM 697 O HOH 81 -20.447 -0.020 -9.977 1.00 53.90 O HETATM 698 O HOH 82 -16.196 -0.495 -19.391 1.00 49.01 O HETATM 699 O HOH 83 1.429 1.308 -5.717 1.00 40.68 O HETATM 700 O HOH 84 -6.961 11.412 -11.206 1.00 40.27 O HETATM 701 O HOH 85 2.237 -12.098 -13.488 1.00 42.80 O HETATM 702 O HOH 86 -14.308 8.261 -18.346 1.00 48.50 O HETATM 703 O HOH 87 4.941 -11.354 -13.156 1.00 44.55 O HETATM 704 O HOH 88 -10.372 -13.775 -15.664 1.00 28.22 O HETATM 705 O HOH 89 -17.844 -10.896 -18.346 1.00 33.87 O HETATM 706 O HOH 90 -6.424 -15.780 -15.594 1.00 35.32 O HETATM 707 O HOH 91 -15.250 -9.482 -10.959 1.00 34.49 O HETATM 708 O HOH 92 -12.720 -13.854 -18.346 1.00 46.53 O HETATM 709 O HOH 93 -13.057 -3.902 -6.363 1.00 29.41 O HETATM 710 O HOH 94 -9.316 -17.593 -12.237 1.00 35.82 O HETATM 711 O HOH 95 -15.056 -11.792 -9.437 1.00 45.61 O HETATM 712 O HOH 96 -18.971 -12.440 -12.190 1.00 50.85 O HETATM 713 O HOH 97 -16.149 -9.640 -20.299 1.00 45.88 O HETATM 714 O HOH 98 -19.299 -6.599 -15.871 1.00 56.86 O HETATM 715 O HOH 99 -11.447 -15.506 -16.971 1.00 45.10 O HETATM 716 O HOH 100 -15.347 -14.215 -11.214 1.00 52.33 O HETATM 717 N VAL A 101 -6.947 -15.722 -12.973 1.00 0.24 N HETATM 718 CA VAL A 101 -7.256 -14.619 -12.071 1.00 0.07 C HETATM 719 C VAL A 101 -8.605 -14.025 -12.436 1.00 0.23 C HETATM 720 O VAL A 101 -9.056 -14.122 -13.574 1.00 -0.39 O HETATM 721 N VAL A 101 -9.274 -13.457 -11.434 1.00 -0.26 N HETATM 722 CA VAL A 101 -10.518 -12.737 -11.664 1.00 0.13 C HETATM 723 C VAL A 101 -10.200 -11.311 -12.085 1.00 0.20 C HETATM 724 O VAL A 101 -9.286 -10.687 -11.546 1.00 -0.39 O HETATM 725 N VAL A 101 -10.955 -10.791 -13.050 1.00 -0.26 N HETATM 726 CA VAL A 101 -10.873 -9.376 -13.384 1.00 0.16 C HETATM 727 C VAL A 101 -12.215 -8.715 -13.111 1.00 0.21 C HETATM 728 O VAL A 101 -13.233 -9.379 -12.912 1.00 -0.39 O HETATM 729 N VAL A 101 -12.202 -7.383 -13.098 1.00 -0.26 N HETATM 730 CA VAL A 101 -13.445 -6.649 -12.909 1.00 0.13 C HETATM 731 C VAL A 101 -14.439 -6.943 -14.023 1.00 0.20 C HETATM 732 O VAL A 101 -15.648 -6.814 -13.809 1.00 -0.39 O HETATM 733 N VAL A 101 -13.958 -7.356 -15.198 1.00 -0.26 N HETATM 734 CA VAL A 101 -14.846 -7.688 -16.306 1.00 0.13 C HETATM 735 C VAL A 101 -15.665 -8.950 -16.065 1.00 0.20 C HETATM 736 O VAL A 101 -16.625 -9.195 -16.807 1.00 -0.39 O HETATM 737 N VAL A 101 -15.314 -9.754 -15.066 1.00 -0.27 N HETATM 738 CA VAL A 101 -16.006 -11.015 -14.817 1.00 0.11 C HETATM 739 C VAL A 101 -17.297 -10.824 -14.012 1.00 0.06 C HETATM 740 O VAL A 101 -17.414 -9.905 -13.194 1.00 -0.57 O HETATM 741 OXT VAL A 101 -18.262 -11.583 -14.155 1.00 -0.57 O HETATM 742 CB VAL A 101 -15.071 -11.994 -14.095 1.00 0.04 C HETATM 743 CG VAL A 101 -13.843 -12.354 -14.923 1.00 0.04 C HETATM 744 OD1 VAL A 101 -13.951 -12.432 -16.170 1.00 -0.57 O HETATM 745 OD2 VAL A 101 -12.771 -12.581 -14.327 1.00 -0.57 O HETATM 746 H52 VAL A 101 -15.629 -12.916 -13.874 1.00 0.05 H HETATM 747 H53 VAL A 101 -14.738 -11.533 -13.154 1.00 0.05 H HETATM 748 H51 VAL A 101 -16.277 -11.450 -15.790 1.00 0.07 H HETATM 749 H50 VAL A 101 -14.556 -9.488 -14.470 1.00 0.19 H HETATM 750 CB VAL A 101 -14.039 -7.850 -17.599 1.00 -0.02 C HETATM 751 H47 VAL A 101 -14.719 -8.100 -18.427 1.00 0.03 H HETATM 752 H48 VAL A 101 -13.303 -8.657 -17.473 1.00 0.03 H HETATM 753 H49 VAL A 101 -13.516 -6.909 -17.825 1.00 0.03 H HETATM 754 H46 VAL A 101 -15.547 -6.850 -16.435 1.00 0.08 H HETATM 755 H45 VAL A 101 -12.969 -7.439 -15.321 1.00 0.19 H HETATM 756 CB VAL A 101 -13.153 -5.151 -12.827 1.00 -0.01 C HETATM 757 CG VAL A 101 -14.377 -4.288 -12.569 1.00 -0.04 C HETATM 758 CD VAL A 101 -14.960 -4.515 -11.181 1.00 -0.01 C HETATM 759 CE VAL A 101 -14.113 -3.876 -10.104 1.00 -0.04 C HETATM 760 NZ VAL A 101 -14.836 -3.854 -8.811 1.00 0.22 N HETATM 761 H42 VAL A 101 -14.255 -3.425 -8.108 1.00 0.20 H HETATM 762 H43 VAL A 101 -15.057 -4.798 -8.534 1.00 0.20 H HETATM 763 H44 VAL A 101 -15.688 -3.325 -8.911 1.00 0.20 H HETATM 764 H40 VAL A 101 -13.871 -2.845 -10.400 1.00 0.08 H HETATM 765 H41 VAL A 101 -13.183 -4.452 -9.988 1.00 0.08 H HETATM 766 H38 VAL A 101 -15.019 -5.597 -10.992 1.00 0.03 H HETATM 767 H39 VAL A 101 -15.970 -4.081 -11.144 1.00 0.03 H HETATM 768 H36 VAL A 101 -15.145 -4.529 -13.319 1.00 0.03 H HETATM 769 H37 VAL A 101 -14.091 -3.230 -12.664 1.00 0.03 H HETATM 770 H34 VAL A 101 -12.704 -4.835 -13.780 1.00 0.03 H HETATM 771 H35 VAL A 101 -12.436 -4.984 -12.010 1.00 0.03 H HETATM 772 H33 VAL A 101 -13.894 -6.969 -11.957 1.00 0.08 H HETATM 773 H32 VAL A 101 -11.341 -6.889 -13.218 1.00 0.19 H HETATM 774 CB VAL A 101 -10.476 -9.140 -14.852 1.00 0.09 C HETATM 775 OG1 VAL A 101 -11.563 -9.498 -15.714 1.00 -0.39 O HETATM 776 H28 VAL A 101 -11.311 -9.350 -16.618 1.00 0.21 H HETATM 777 CG2 VAL A 101 -9.269 -9.978 -15.225 1.00 -0.03 C HETATM 778 H29 VAL A 101 -9.005 -9.793 -16.277 1.00 0.03 H HETATM 779 H30 VAL A 101 -9.506 -11.043 -15.089 1.00 0.03 H HETATM 780 H31 VAL A 101 -8.420 -9.706 -14.580 1.00 0.03 H HETATM 781 H27 VAL A 101 -10.235 -8.076 -14.990 1.00 0.06 H HETATM 782 H26 VAL A 101 -10.110 -8.913 -12.741 1.00 0.08 H HETATM 783 H25 VAL A 101 -11.587 -11.380 -13.553 1.00 0.19 H HETATM 784 CB VAL A 101 -11.372 -12.708 -10.392 1.00 -0.01 C HETATM 785 CG VAL A 101 -11.821 -14.073 -9.916 1.00 -0.02 C HETATM 786 CD VAL A 101 -12.469 -13.991 -8.537 1.00 0.06 C HETATM 787 NE VAL A 101 -11.584 -13.368 -7.560 1.00 -0.27 N HETATM 788 CZ VAL A 101 -11.882 -12.275 -6.863 1.00 0.29 C HETATM 789 NH1 VAL A 101 -11.005 -11.787 -6.002 1.00 -0.28 N HETATM 790 H21 VAL A 101 -11.231 -10.941 -5.460 1.00 0.26 H HETATM 791 H22 VAL A 101 -10.095 -12.253 -5.873 1.00 0.26 H HETATM 792 NH2 VAL A 101 -13.055 -11.672 -7.021 1.00 -0.28 N HETATM 793 H23 VAL A 101 -13.742 -12.048 -7.690 1.00 0.26 H HETATM 794 H24 VAL A 101 -13.278 -10.828 -6.474 1.00 0.26 H HETATM 795 H20 VAL A 101 -10.665 -13.804 -7.399 1.00 0.26 H HETATM 796 H18 VAL A 101 -12.714 -15.008 -8.198 1.00 0.07 H HETATM 797 H19 VAL A 101 -13.392 -13.397 -8.612 1.00 0.07 H HETATM 798 H16 VAL A 101 -10.948 -14.740 -9.863 1.00 0.03 H HETATM 799 H17 VAL A 101 -12.550 -14.480 -10.632 1.00 0.03 H HETATM 800 H14 VAL A 101 -12.267 -12.100 -10.591 1.00 0.03 H HETATM 801 H15 VAL A 101 -10.782 -12.240 -9.591 1.00 0.03 H HETATM 802 H13 VAL A 101 -11.082 -13.238 -12.465 1.00 0.08 H HETATM 803 H12 VAL A 101 -8.914 -13.527 -10.504 1.00 0.19 H HETATM 804 CB VAL A 101 -6.166 -13.536 -12.094 1.00 0.01 C HETATM 805 CG1 VAL A 101 -4.810 -14.136 -11.774 1.00 -0.06 C HETATM 806 H6 VAL A 101 -4.045 -13.346 -11.796 1.00 0.02 H HETATM 807 H7 VAL A 101 -4.564 -14.905 -12.521 1.00 0.02 H HETATM 808 H8 VAL A 101 -4.838 -14.592 -10.774 1.00 0.02 H HETATM 809 CG2 VAL A 101 -6.138 -12.840 -13.437 1.00 -0.06 C HETATM 810 H9 VAL A 101 -7.129 -12.413 -13.649 1.00 0.02 H HETATM 811 H10 VAL A 101 -5.876 -13.566 -14.221 1.00 0.02 H HETATM 812 H11 VAL A 101 -5.388 -12.035 -13.417 1.00 0.02 H HETATM 813 H5 VAL A 101 -6.404 -12.789 -11.322 1.00 0.04 H HETATM 814 H4 VAL A 101 -7.317 -15.019 -11.048 1.00 0.11 H HETATM 815 H1 VAL A 101 -7.684 -16.409 -12.929 1.00 0.20 H HETATM 816 H2 VAL A 101 -6.075 -16.146 -12.698 1.00 0.20 H HETATM 817 H3 VAL A 101 -6.869 -15.373 -13.916 1.00 0.20 H CONECT 24 23 617 CONECT 55 54 617 CONECT 138 137 617 CONECT 170 169 617 CONECT 183 182 618 CONECT 210 209 618 CONECT 324 323 619 CONECT 350 349 619 CONECT 394 393 396 618 CONECT 427 426 618 CONECT 573 572 619 CONECT 589 588 620 CONECT 590 588 620 CONECT 597 596 619 CONECT 617 24 55 138 170 CONECT 618 183 210 394 427 CONECT 619 324 350 573 597 CONECT 620 589 590 CONECT 717 718 815 816 817 CONECT 718 717 719 804 814 CONECT 719 718 720 721 CONECT 720 719 CONECT 721 719 722 803 CONECT 722 721 723 784 802 CONECT 723 722 724 725 CONECT 724 723 CONECT 725 723 726 783 CONECT 726 725 727 774 782 CONECT 727 726 728 729 CONECT 728 727 CONECT 729 727 730 773 CONECT 730 729 731 756 772 CONECT 731 730 732 733 CONECT 732 731 CONECT 733 731 734 755 CONECT 734 733 735 750 754 CONECT 735 734 736 737 CONECT 736 735 CONECT 737 735 738 749 CONECT 738 737 739 742 748 CONECT 739 738 740 741 CONECT 740 739 CONECT 741 739 CONECT 742 738 743 746 747 CONECT 743 742 744 745 CONECT 744 743 CONECT 745 743 CONECT 746 742 CONECT 747 742 CONECT 748 738 CONECT 749 737 CONECT 750 734 751 752 753 CONECT 751 750 CONECT 752 750 CONECT 753 750 CONECT 754 734 CONECT 755 733 CONECT 756 730 757 770 771 CONECT 757 756 758 768 769 CONECT 758 757 759 766 767 CONECT 759 758 760 764 765 CONECT 760 759 761 762 763 CONECT 761 760 CONECT 762 760 CONECT 763 760 CONECT 764 759 CONECT 765 759 CONECT 766 758 CONECT 767 758 CONECT 768 757 CONECT 769 757 CONECT 770 756 CONECT 771 756 CONECT 772 730 CONECT 773 729 CONECT 774 726 775 777 781 CONECT 775 774 776 CONECT 776 775 CONECT 777 774 778 779 780 CONECT 778 777 CONECT 779 777 CONECT 780 777 CONECT 781 774 CONECT 782 726 CONECT 783 725 CONECT 784 722 785 800 801 CONECT 785 784 786 798 799 CONECT 786 785 787 796 797 CONECT 787 786 788 795 CONECT 788 787 789 792 CONECT 789 788 790 791 CONECT 790 789 CONECT 791 789 CONECT 792 788 793 794 CONECT 793 792 CONECT 794 792 CONECT 795 787 CONECT 796 786 CONECT 797 786 CONECT 798 785 CONECT 799 785 CONECT 800 784 CONECT 801 784 CONECT 802 722 CONECT 803 721 CONECT 804 718 805 809 813 CONECT 805 804 806 807 808 CONECT 806 805 CONECT 807 805 CONECT 808 805 CONECT 809 804 810 811 812 CONECT 810 809 CONECT 811 809 CONECT 812 809 CONECT 813 804 CONECT 814 718 CONECT 815 717 CONECT 816 717 CONECT 817 717 MASTER 0 0 0 0 0 0 0 0 816 1 119 6 END
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5w7i
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PDBbind
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5wkh
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PDBbind
10-mer
6ar2
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PDBbind
10-mer
6buu
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PDBbind
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PDBbind
10-mer
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PDBbind
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PDBbind
10-mer
6pek
RCSB PDB
PDBbind
10-mer
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PDBbind
10-mer
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PDBbind
10-mer
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Entry Information
PDB ID
6iiw
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
hPHD
Ligand Name
10-mer
EC.Number
E.C.-.-.-.-
Resolution
1.7(Å)
Affinity (Kd/Ki/IC50)
Kd=2.2uM
Release Year
2019
Protein/NA Sequence
Check fasta file
Primary Reference
(2020) Nat Commun Vol. 11: pp. 1222-1222
Ligand Properties
Formula
C
2
8
H
5
5
N
1
0
O
1
0
Molecular Weight
691.797
Exact Mass
691.410
No. of atoms
103
No. of bonds
102
Polar Surface Area
361.62
LOGP Value
-4.07 (
Computed with XLOGP3
)
-4.46 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 8
No. of Hydrogen Bond Acceptors: 10
No. of Rotatable Bonds: 27
No. of Nitrogen and Oxygen Atoms: 20
No. of Rings: 0
Canonical SMILES
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH3+])CCC[NH+]=C(N)N
InChI String
InChI=1S/C28H52N10O10/c1-13(2)20(30)25(45)35-17(9-7-11-33-28(31)32)24(44)38-21(15(4)39)26(46)36-16(8-5-6-10-29)23(43)34-14(3)22(42)37-18(27(47)48)12-19(40)41/h13-18,20-21,39H,5-12,29-30H2,1-4H3,(H,34,43)(H,35,45)(H,36,46)(H,37,42)(H,38,44)(H,40,41)(H,47,48)(H4,31,32,33)/p+3/t14-,15+,16-,17-,18-,20-,21-/m0/s1
Links to External Databases
RCSB PDB
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PDBsum
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Pubchem
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UniProtKB AC
UniProt accession number (AC):
Q96T88
Q15004
Entrez Gene ID
NCBI Entrez Gene ID:
29128
9768
ASD
Information of known allosteric effects of PDB entries
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