USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 62 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 166:sc= -0.0142 (180deg=-0.208) USER MOD Single : A 18 THR OG1 : rot -130:sc= 0.015 USER MOD Single : A 20 THR OG1 : rot 129:sc= 0.713 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.0538 K(o=0.054,f=-4.7!) USER MOD Single : A 32 LYS NZ :NH3+ -124:sc= -0.699 (180deg=-0.76) USER MOD Single : A 35 SER OG : rot 180:sc=-0.000846 USER MOD Single : A 36 TYR OH : rot -0:sc= -0.0416 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0645 USER MOD Single : A 46 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.105) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.040 -2.152 1.433 1.00 0.00 N ATOM 2 CA ALA A 1 2.344 -1.487 0.323 1.00 0.00 C ATOM 3 C ALA A 1 3.251 -0.859 -0.732 1.00 0.00 C ATOM 4 O ALA A 1 4.150 -0.069 -0.426 1.00 0.00 O ATOM 5 CB ALA A 1 1.398 -0.431 0.892 1.00 0.00 C ATOM 0 H1 ALA A 1 2.341 -2.546 2.095 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.634 -2.920 1.060 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.638 -1.462 1.931 1.00 0.00 H new ATOM 0 HA ALA A 1 1.802 -2.272 -0.204 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.877 0.068 0.075 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.671 -0.910 1.548 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.971 0.303 1.459 1.00 0.00 H new ATOM 9 N ALA A 2 2.973 -1.232 -1.979 1.00 0.00 N ATOM 10 CA ALA A 2 3.706 -0.751 -3.162 1.00 0.00 C ATOM 11 C ALA A 2 3.545 0.747 -3.370 1.00 0.00 C ATOM 12 O ALA A 2 2.447 1.302 -3.337 1.00 0.00 O ATOM 13 CB ALA A 2 3.253 -1.520 -4.401 1.00 0.00 C ATOM 0 H ALA A 2 2.223 -1.885 -2.206 1.00 0.00 H new ATOM 0 HA ALA A 2 4.767 -0.933 -2.991 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.799 -1.159 -5.273 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.452 -2.583 -4.262 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.185 -1.367 -4.553 1.00 0.00 H new ATOM 15 N CYS A 3 4.700 1.386 -3.549 1.00 0.00 N ATOM 16 CA CYS A 3 4.845 2.852 -3.642 1.00 0.00 C ATOM 17 C CYS A 3 5.364 3.312 -5.003 1.00 0.00 C ATOM 18 O CYS A 3 6.419 2.888 -5.464 1.00 0.00 O ATOM 19 CB CYS A 3 5.797 3.284 -2.525 1.00 0.00 C ATOM 20 SG CYS A 3 6.002 5.101 -2.390 1.00 0.00 S ATOM 0 H CYS A 3 5.588 0.893 -3.637 1.00 0.00 H new ATOM 0 HA CYS A 3 3.865 3.317 -3.531 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.427 2.898 -1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.773 2.829 -2.696 1.00 0.00 H new ATOM 22 N LYS A 4 4.627 4.271 -5.552 1.00 0.00 N ATOM 23 CA LYS A 4 4.970 4.938 -6.821 1.00 0.00 C ATOM 24 C LYS A 4 5.837 6.159 -6.485 1.00 0.00 C ATOM 25 O LYS A 4 5.357 7.204 -6.043 1.00 0.00 O ATOM 26 CB LYS A 4 3.690 5.330 -7.564 1.00 0.00 C ATOM 27 CG LYS A 4 3.974 5.707 -9.017 1.00 0.00 C ATOM 28 CD LYS A 4 2.716 6.074 -9.798 1.00 0.00 C ATOM 29 CE LYS A 4 2.131 7.439 -9.427 1.00 0.00 C ATOM 30 NZ LYS A 4 3.043 8.525 -9.807 1.00 0.00 N ATOM 0 H LYS A 4 3.765 4.617 -5.131 1.00 0.00 H new ATOM 0 HA LYS A 4 5.529 4.274 -7.480 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.983 4.501 -7.535 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.217 6.170 -7.056 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.666 6.549 -9.039 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.471 4.873 -9.512 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.946 6.066 -10.863 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.959 5.308 -9.630 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.171 7.575 -9.926 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.941 7.478 -8.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.537 9.433 -9.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.848 8.548 -9.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.391 8.364 -10.774 1.00 0.00 H new ATOM 35 N CYS A 5 7.137 5.895 -6.553 1.00 0.00 N ATOM 36 CA CYS A 5 8.186 6.789 -6.046 1.00 0.00 C ATOM 37 C CYS A 5 9.249 7.142 -7.094 1.00 0.00 C ATOM 38 O CYS A 5 9.679 6.297 -7.886 1.00 0.00 O ATOM 39 CB CYS A 5 8.793 6.161 -4.793 1.00 0.00 C ATOM 40 SG CYS A 5 9.453 4.471 -4.990 1.00 0.00 S ATOM 0 H CYS A 5 7.504 5.039 -6.969 1.00 0.00 H new ATOM 0 HA CYS A 5 7.730 7.746 -5.794 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.598 6.806 -4.440 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.032 6.145 -4.013 1.00 0.00 H new ATOM 42 N ASP A 6 9.824 8.319 -6.876 1.00 0.00 N ATOM 43 CA ASP A 6 10.652 9.082 -7.823 1.00 0.00 C ATOM 44 C ASP A 6 11.470 8.270 -8.837 1.00 0.00 C ATOM 45 O ASP A 6 11.083 8.199 -9.995 1.00 0.00 O ATOM 46 CB ASP A 6 11.566 10.068 -7.085 1.00 0.00 C ATOM 47 CG ASP A 6 10.798 11.106 -6.270 1.00 0.00 C ATOM 48 OD1 ASP A 6 10.303 10.723 -5.189 1.00 0.00 O ATOM 49 OD2 ASP A 6 10.732 12.267 -6.732 1.00 0.00 O ATOM 0 H ASP A 6 9.723 8.801 -5.983 1.00 0.00 H new ATOM 0 HA ASP A 6 9.914 9.609 -8.428 1.00 0.00 H new ATOM 0 HB2 ASP A 6 12.228 9.512 -6.421 1.00 0.00 H new ATOM 0 HB3 ASP A 6 12.198 10.580 -7.810 1.00 0.00 H new ATOM 139 N LEU A 17 7.040 -0.587 -9.761 1.00 0.00 N ATOM 140 CA LEU A 17 6.609 -0.605 -8.357 1.00 0.00 C ATOM 141 C LEU A 17 7.410 -1.573 -7.491 1.00 0.00 C ATOM 142 O LEU A 17 7.057 -2.745 -7.297 1.00 0.00 O ATOM 143 CB LEU A 17 5.111 -0.901 -8.283 1.00 0.00 C ATOM 144 CG LEU A 17 4.281 0.258 -8.840 1.00 0.00 C ATOM 145 CD1 LEU A 17 2.917 -0.250 -9.339 1.00 0.00 C ATOM 146 CD2 LEU A 17 4.115 1.360 -7.804 1.00 0.00 C ATOM 0 HA LEU A 17 6.805 0.385 -7.944 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.891 -1.810 -8.843 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.827 -1.088 -7.247 1.00 0.00 H new ATOM 0 HG LEU A 17 4.815 0.686 -9.689 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.339 0.586 -9.732 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.070 -0.988 -10.127 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.375 -0.709 -8.512 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.521 2.170 -8.227 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.609 0.960 -6.925 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.095 1.740 -7.517 1.00 0.00 H new ATOM 148 N THR A 18 8.575 -1.077 -7.102 1.00 0.00 N ATOM 149 CA THR A 18 9.582 -1.752 -6.262 1.00 0.00 C ATOM 150 C THR A 18 9.685 -1.148 -4.858 1.00 0.00 C ATOM 151 O THR A 18 10.265 -1.764 -3.963 1.00 0.00 O ATOM 152 CB THR A 18 10.958 -1.605 -6.919 1.00 0.00 C ATOM 153 OG1 THR A 18 11.156 -0.220 -7.220 1.00 0.00 O ATOM 154 CG2 THR A 18 11.101 -2.478 -8.168 1.00 0.00 C ATOM 0 H THR A 18 8.870 -0.139 -7.374 1.00 0.00 H new ATOM 0 HA THR A 18 9.272 -2.793 -6.172 1.00 0.00 H new ATOM 0 HB THR A 18 11.727 -1.953 -6.229 1.00 0.00 H new ATOM 0 HG1 THR A 18 11.443 -0.126 -8.152 1.00 0.00 H new ATOM 0 HG21 THR A 18 12.093 -2.339 -8.598 1.00 0.00 H new ATOM 0 HG22 THR A 18 10.966 -3.525 -7.897 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.345 -2.193 -8.900 1.00 0.00 H new ATOM 157 N GLY A 19 9.354 0.134 -4.772 1.00 0.00 N ATOM 158 CA GLY A 19 9.254 0.917 -3.526 1.00 0.00 C ATOM 159 C GLY A 19 8.124 0.407 -2.628 1.00 0.00 C ATOM 160 O GLY A 19 7.071 -0.038 -3.087 1.00 0.00 O ATOM 0 H GLY A 19 9.137 0.690 -5.599 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.200 0.865 -2.986 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.082 1.966 -3.768 1.00 0.00 H new ATOM 162 N THR A 20 8.431 0.404 -1.331 1.00 0.00 N ATOM 163 CA THR A 20 7.451 0.125 -0.267 1.00 0.00 C ATOM 164 C THR A 20 7.301 1.375 0.601 1.00 0.00 C ATOM 165 O THR A 20 8.250 2.113 0.860 1.00 0.00 O ATOM 166 CB THR A 20 7.896 -1.062 0.588 1.00 0.00 C ATOM 167 OG1 THR A 20 8.140 -2.182 -0.257 1.00 0.00 O ATOM 168 CG2 THR A 20 6.835 -1.482 1.615 1.00 0.00 C ATOM 0 H THR A 20 9.370 0.595 -0.981 1.00 0.00 H new ATOM 0 HA THR A 20 6.493 -0.132 -0.719 1.00 0.00 H new ATOM 0 HB THR A 20 8.793 -0.748 1.123 1.00 0.00 H new ATOM 0 HG1 THR A 20 9.028 -2.549 -0.065 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.204 -2.329 2.194 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.626 -0.648 2.285 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.920 -1.768 1.096 1.00 0.00 H new ATOM 171 N VAL A 21 6.053 1.604 0.996 1.00 0.00 N ATOM 172 CA VAL A 21 5.665 2.614 1.993 1.00 0.00 C ATOM 173 C VAL A 21 6.157 2.116 3.360 1.00 0.00 C ATOM 174 O VAL A 21 5.585 1.216 3.975 1.00 0.00 O ATOM 175 CB VAL A 21 4.149 2.854 1.994 1.00 0.00 C ATOM 176 CG1 VAL A 21 3.770 3.993 2.940 1.00 0.00 C ATOM 177 CG2 VAL A 21 3.621 3.219 0.602 1.00 0.00 C ATOM 0 H VAL A 21 5.258 1.083 0.626 1.00 0.00 H new ATOM 0 HA VAL A 21 6.119 3.575 1.753 1.00 0.00 H new ATOM 0 HB VAL A 21 3.701 1.916 2.323 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.690 4.139 2.919 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.083 3.743 3.954 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.267 4.910 2.623 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.544 3.380 0.652 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.108 4.131 0.256 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.835 2.407 -0.093 1.00 0.00 H new ATOM 179 N ASP A 22 7.295 2.692 3.745 1.00 0.00 N ATOM 180 CA ASP A 22 8.027 2.374 4.982 1.00 0.00 C ATOM 181 C ASP A 22 7.691 3.420 6.038 1.00 0.00 C ATOM 182 O ASP A 22 7.862 4.620 5.830 1.00 0.00 O ATOM 183 CB ASP A 22 9.538 2.421 4.728 1.00 0.00 C ATOM 184 CG ASP A 22 10.057 1.517 3.619 1.00 0.00 C ATOM 185 OD1 ASP A 22 10.261 0.313 3.885 1.00 0.00 O ATOM 186 OD2 ASP A 22 10.379 2.073 2.548 1.00 0.00 O ATOM 0 H ASP A 22 7.752 3.416 3.191 1.00 0.00 H new ATOM 0 HA ASP A 22 7.741 1.377 5.316 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.815 3.448 4.491 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.050 2.158 5.654 1.00 0.00 H new ATOM 188 N LEU A 23 7.097 2.922 7.129 1.00 0.00 N ATOM 189 CA LEU A 23 6.732 3.753 8.284 1.00 0.00 C ATOM 190 C LEU A 23 7.936 4.103 9.150 1.00 0.00 C ATOM 191 O LEU A 23 8.625 3.239 9.679 1.00 0.00 O ATOM 192 CB LEU A 23 5.630 3.101 9.118 1.00 0.00 C ATOM 193 CG LEU A 23 4.200 3.325 8.608 1.00 0.00 C ATOM 194 CD1 LEU A 23 3.813 4.803 8.658 1.00 0.00 C ATOM 195 CD2 LEU A 23 3.934 2.711 7.234 1.00 0.00 C ATOM 0 H LEU A 23 6.857 1.937 7.237 1.00 0.00 H new ATOM 0 HA LEU A 23 6.343 4.688 7.882 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.818 2.028 9.163 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.697 3.479 10.138 1.00 0.00 H new ATOM 0 HG LEU A 23 3.550 2.785 9.296 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.794 4.925 8.290 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.872 5.160 9.686 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.496 5.379 8.034 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.903 2.910 6.940 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.612 3.150 6.502 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.097 1.634 7.279 1.00 0.00 H new ATOM 197 N GLY A 24 8.201 5.406 9.191 1.00 0.00 N ATOM 198 CA GLY A 24 9.340 6.039 9.876 1.00 0.00 C ATOM 199 C GLY A 24 10.654 5.840 9.124 1.00 0.00 C ATOM 200 O GLY A 24 11.145 6.740 8.444 1.00 0.00 O ATOM 0 H GLY A 24 7.602 6.088 8.727 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.146 7.106 9.988 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.433 5.625 10.880 1.00 0.00 H new ATOM 202 N SER A 25 11.101 4.588 9.157 1.00 0.00 N ATOM 203 CA SER A 25 12.418 4.169 8.647 1.00 0.00 C ATOM 204 C SER A 25 12.306 3.212 7.460 1.00 0.00 C ATOM 205 O SER A 25 11.371 2.404 7.364 1.00 0.00 O ATOM 206 CB SER A 25 13.187 3.493 9.781 1.00 0.00 C ATOM 207 OG SER A 25 14.530 3.214 9.364 1.00 0.00 O ATOM 0 H SER A 25 10.555 3.818 9.544 1.00 0.00 H new ATOM 0 HA SER A 25 12.943 5.056 8.294 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.197 4.138 10.660 1.00 0.00 H new ATOM 0 HB3 SER A 25 12.687 2.568 10.070 1.00 0.00 H new ATOM 0 HG SER A 25 15.017 2.782 10.097 1.00 0.00 H new ATOM 210 N CYS A 26 13.321 3.288 6.598 1.00 0.00 N ATOM 211 CA CYS A 26 13.480 2.416 5.431 1.00 0.00 C ATOM 212 C CYS A 26 13.818 0.978 5.816 1.00 0.00 C ATOM 213 O CYS A 26 14.402 0.721 6.862 1.00 0.00 O ATOM 214 CB CYS A 26 14.580 2.997 4.533 1.00 0.00 C ATOM 215 SG CYS A 26 15.065 1.957 3.122 1.00 0.00 S ATOM 0 H CYS A 26 14.072 3.972 6.693 1.00 0.00 H new ATOM 0 HA CYS A 26 12.529 2.380 4.900 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.244 3.962 4.153 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.463 3.185 5.144 1.00 0.00 H new ATOM 217 N ASN A 27 13.414 0.062 4.940 1.00 0.00 N ATOM 218 CA ASN A 27 13.741 -1.370 5.028 1.00 0.00 C ATOM 219 C ASN A 27 15.241 -1.615 4.846 1.00 0.00 C ATOM 220 O ASN A 27 15.925 -0.947 4.060 1.00 0.00 O ATOM 221 CB ASN A 27 12.931 -2.110 3.964 1.00 0.00 C ATOM 222 CG ASN A 27 12.810 -3.621 4.210 1.00 0.00 C ATOM 223 OD1 ASN A 27 13.361 -4.200 5.134 1.00 0.00 O ATOM 224 ND2 ASN A 27 12.017 -4.300 3.382 1.00 0.00 N ATOM 0 H ASN A 27 12.838 0.293 4.130 1.00 0.00 H new ATOM 0 HA ASN A 27 13.483 -1.743 6.019 1.00 0.00 H new ATOM 0 HB2 ASN A 27 11.931 -1.679 3.918 1.00 0.00 H new ATOM 0 HB3 ASN A 27 13.394 -1.947 2.991 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.872 -5.300 3.521 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.555 -3.820 2.610 1.00 0.00 H new ATOM 228 N ALA A 28 15.711 -2.668 5.509 1.00 0.00 N ATOM 229 CA ALA A 28 17.133 -3.040 5.597 1.00 0.00 C ATOM 230 C ALA A 28 17.736 -3.380 4.242 1.00 0.00 C ATOM 231 O ALA A 28 17.277 -4.277 3.531 1.00 0.00 O ATOM 232 CB ALA A 28 17.283 -4.218 6.559 1.00 0.00 C ATOM 0 H ALA A 28 15.101 -3.309 6.017 1.00 0.00 H new ATOM 0 HA ALA A 28 17.682 -2.176 5.971 1.00 0.00 H new ATOM 0 HB1 ALA A 28 18.334 -4.499 6.629 1.00 0.00 H new ATOM 0 HB2 ALA A 28 16.917 -3.931 7.545 1.00 0.00 H new ATOM 0 HB3 ALA A 28 16.705 -5.065 6.190 1.00 0.00 H new ATOM 234 N GLY A 29 18.719 -2.554 3.871 1.00 0.00 N ATOM 235 CA GLY A 29 19.452 -2.652 2.600 1.00 0.00 C ATOM 236 C GLY A 29 18.640 -2.265 1.363 1.00 0.00 C ATOM 237 O GLY A 29 18.897 -2.778 0.272 1.00 0.00 O ATOM 0 H GLY A 29 19.036 -1.781 4.457 1.00 0.00 H new ATOM 0 HA2 GLY A 29 20.333 -2.013 2.654 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.807 -3.675 2.479 1.00 0.00 H new ATOM 239 N TRP A 30 17.653 -1.396 1.552 1.00 0.00 N ATOM 240 CA TRP A 30 16.855 -0.833 0.452 1.00 0.00 C ATOM 241 C TRP A 30 17.238 0.633 0.243 1.00 0.00 C ATOM 242 O TRP A 30 17.403 1.403 1.187 1.00 0.00 O ATOM 243 CB TRP A 30 15.363 -0.952 0.779 1.00 0.00 C ATOM 244 CG TRP A 30 14.771 -2.368 0.704 1.00 0.00 C ATOM 245 CD1 TRP A 30 15.369 -3.519 1.018 1.00 0.00 C ATOM 246 CD2 TRP A 30 13.472 -2.683 0.328 1.00 0.00 C ATOM 247 NE1 TRP A 30 14.522 -4.531 0.855 1.00 0.00 N ATOM 248 CE2 TRP A 30 13.352 -4.065 0.427 1.00 0.00 C ATOM 249 CE3 TRP A 30 12.394 -1.910 -0.101 1.00 0.00 C ATOM 250 CZ2 TRP A 30 12.171 -4.698 0.083 1.00 0.00 C ATOM 251 CZ3 TRP A 30 11.217 -2.550 -0.456 1.00 0.00 C ATOM 252 CH2 TRP A 30 11.105 -3.936 -0.361 1.00 0.00 C ATOM 0 H TRP A 30 17.377 -1.057 2.474 1.00 0.00 H new ATOM 0 HA TRP A 30 17.056 -1.387 -0.465 1.00 0.00 H new ATOM 0 HB2 TRP A 30 15.199 -0.563 1.784 1.00 0.00 H new ATOM 0 HB3 TRP A 30 14.808 -0.310 0.094 1.00 0.00 H new ATOM 0 HD1 TRP A 30 16.391 -3.614 1.355 1.00 0.00 H new ATOM 0 HE1 TRP A 30 14.736 -5.513 1.031 1.00 0.00 H new ATOM 0 HE3 TRP A 30 12.474 -0.834 -0.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 12.082 -5.772 0.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 10.378 -1.969 -0.810 1.00 0.00 H new ATOM 0 HH2 TRP A 30 10.179 -4.419 -0.636 1.00 0.00 H new ATOM 255 N GLU A 31 17.301 1.018 -1.025 1.00 0.00 N ATOM 256 CA GLU A 31 17.759 2.359 -1.442 1.00 0.00 C ATOM 257 C GLU A 31 16.595 3.338 -1.617 1.00 0.00 C ATOM 258 O GLU A 31 15.547 3.002 -2.178 1.00 0.00 O ATOM 259 CB GLU A 31 18.582 2.276 -2.722 1.00 0.00 C ATOM 260 CG GLU A 31 20.007 1.793 -2.436 1.00 0.00 C ATOM 261 CD GLU A 31 20.835 1.660 -3.719 1.00 0.00 C ATOM 262 OE1 GLU A 31 21.226 2.719 -4.252 1.00 0.00 O ATOM 263 OE2 GLU A 31 21.066 0.502 -4.140 1.00 0.00 O ATOM 0 H GLU A 31 17.037 0.415 -1.804 1.00 0.00 H new ATOM 0 HA GLU A 31 18.391 2.744 -0.641 1.00 0.00 H new ATOM 0 HB2 GLU A 31 18.099 1.596 -3.424 1.00 0.00 H new ATOM 0 HB3 GLU A 31 18.616 3.255 -3.199 1.00 0.00 H new ATOM 0 HG2 GLU A 31 20.498 2.492 -1.758 1.00 0.00 H new ATOM 0 HG3 GLU A 31 19.968 0.830 -1.928 1.00 0.00 H new ATOM 265 N LYS A 32 16.816 4.542 -1.105 1.00 0.00 N ATOM 266 CA LYS A 32 15.818 5.623 -1.096 1.00 0.00 C ATOM 267 C LYS A 32 15.294 5.997 -2.491 1.00 0.00 C ATOM 268 O LYS A 32 16.021 6.475 -3.360 1.00 0.00 O ATOM 269 CB LYS A 32 16.355 6.862 -0.374 1.00 0.00 C ATOM 270 CG LYS A 32 16.397 6.605 1.134 1.00 0.00 C ATOM 271 CD LYS A 32 15.760 7.775 1.899 1.00 0.00 C ATOM 272 CE LYS A 32 15.676 7.491 3.401 1.00 0.00 C ATOM 273 NZ LYS A 32 14.758 6.376 3.667 1.00 0.00 N ATOM 0 H LYS A 32 17.703 4.806 -0.677 1.00 0.00 H new ATOM 0 HA LYS A 32 14.964 5.228 -0.546 1.00 0.00 H new ATOM 0 HB2 LYS A 32 17.353 7.103 -0.739 1.00 0.00 H new ATOM 0 HB3 LYS A 32 15.721 7.722 -0.588 1.00 0.00 H new ATOM 0 HG2 LYS A 32 15.868 5.681 1.366 1.00 0.00 H new ATOM 0 HG3 LYS A 32 17.429 6.471 1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 32 16.344 8.680 1.732 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.760 7.964 1.508 1.00 0.00 H new ATOM 0 HE2 LYS A 32 16.667 7.253 3.787 1.00 0.00 H new ATOM 0 HE3 LYS A 32 15.335 8.383 3.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.020 6.685 4.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.316 6.070 2.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 15.287 5.582 4.081 1.00 0.00 H new ATOM 278 N CYS A 33 13.972 5.842 -2.599 1.00 0.00 N ATOM 279 CA CYS A 33 13.224 6.049 -3.841 1.00 0.00 C ATOM 280 C CYS A 33 12.443 7.369 -3.841 1.00 0.00 C ATOM 281 O CYS A 33 12.244 7.972 -4.902 1.00 0.00 O ATOM 282 CB CYS A 33 12.282 4.848 -4.003 1.00 0.00 C ATOM 283 SG CYS A 33 11.381 4.801 -5.594 1.00 0.00 S ATOM 0 H CYS A 33 13.383 5.565 -1.814 1.00 0.00 H new ATOM 0 HA CYS A 33 13.916 6.120 -4.680 1.00 0.00 H new ATOM 0 HB2 CYS A 33 12.862 3.931 -3.901 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.557 4.859 -3.189 1.00 0.00 H new ATOM 285 N ALA A 34 11.791 7.630 -2.715 1.00 0.00 N ATOM 286 CA ALA A 34 11.189 8.900 -2.307 1.00 0.00 C ATOM 287 C ALA A 34 11.464 9.082 -0.810 1.00 0.00 C ATOM 288 O ALA A 34 10.954 8.348 0.035 1.00 0.00 O ATOM 289 CB ALA A 34 9.674 8.913 -2.562 1.00 0.00 C ATOM 0 H ALA A 34 11.657 6.907 -2.008 1.00 0.00 H new ATOM 0 HA ALA A 34 11.623 9.712 -2.890 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.260 9.871 -2.247 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.483 8.767 -3.625 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.203 8.110 -1.995 1.00 0.00 H new ATOM 291 N SER A 35 12.358 10.019 -0.520 1.00 0.00 N ATOM 292 CA SER A 35 12.846 10.326 0.826 1.00 0.00 C ATOM 293 C SER A 35 11.722 10.534 1.848 1.00 0.00 C ATOM 294 O SER A 35 11.752 9.987 2.951 1.00 0.00 O ATOM 295 CB SER A 35 13.735 11.560 0.772 1.00 0.00 C ATOM 296 OG SER A 35 13.037 12.593 0.069 1.00 0.00 O ATOM 0 H SER A 35 12.780 10.608 -1.238 1.00 0.00 H new ATOM 0 HA SER A 35 13.413 9.459 1.165 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.985 11.891 1.780 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.674 11.328 0.270 1.00 0.00 H new ATOM 0 HG SER A 35 13.597 13.396 0.027 1.00 0.00 H new ATOM 299 N TYR A 36 10.765 11.357 1.445 1.00 0.00 N ATOM 300 CA TYR A 36 9.502 11.603 2.165 1.00 0.00 C ATOM 301 C TYR A 36 8.342 11.397 1.185 1.00 0.00 C ATOM 302 O TYR A 36 8.402 11.853 0.038 1.00 0.00 O ATOM 303 CB TYR A 36 9.523 13.024 2.713 1.00 0.00 C ATOM 304 CG TYR A 36 8.323 13.343 3.603 1.00 0.00 C ATOM 305 CD1 TYR A 36 8.330 12.925 4.924 1.00 0.00 C ATOM 306 CD2 TYR A 36 7.333 14.172 3.091 1.00 0.00 C ATOM 307 CE1 TYR A 36 7.318 13.365 5.774 1.00 0.00 C ATOM 308 CE2 TYR A 36 6.324 14.621 3.938 1.00 0.00 C ATOM 309 CZ TYR A 36 6.344 14.200 5.265 1.00 0.00 C ATOM 310 OH TYR A 36 5.372 14.661 6.094 1.00 0.00 O ATOM 0 H TYR A 36 10.838 11.894 0.581 1.00 0.00 H new ATOM 0 HA TYR A 36 9.378 10.915 3.001 1.00 0.00 H new ATOM 0 HB2 TYR A 36 10.440 13.173 3.283 1.00 0.00 H new ATOM 0 HB3 TYR A 36 9.547 13.727 1.881 1.00 0.00 H new ATOM 0 HD1 TYR A 36 9.107 12.269 5.288 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.346 14.464 2.051 1.00 0.00 H new ATOM 0 HE1 TYR A 36 7.296 13.059 6.810 1.00 0.00 H new ATOM 0 HE2 TYR A 36 5.547 15.278 3.576 1.00 0.00 H new ATOM 0 HH TYR A 36 5.513 14.302 6.995 1.00 0.00 H new ATOM 313 N TYR A 37 7.387 10.599 1.628 1.00 0.00 N ATOM 314 CA TYR A 37 6.177 10.266 0.861 1.00 0.00 C ATOM 315 C TYR A 37 4.934 10.931 1.459 1.00 0.00 C ATOM 316 O TYR A 37 4.105 11.492 0.739 1.00 0.00 O ATOM 317 CB TYR A 37 6.022 8.747 0.836 1.00 0.00 C ATOM 318 CG TYR A 37 4.913 8.240 -0.086 1.00 0.00 C ATOM 319 CD1 TYR A 37 4.976 8.516 -1.455 1.00 0.00 C ATOM 320 CD2 TYR A 37 3.942 7.418 0.457 1.00 0.00 C ATOM 321 CE1 TYR A 37 4.049 7.925 -2.297 1.00 0.00 C ATOM 322 CE2 TYR A 37 3.016 6.812 -0.393 1.00 0.00 C ATOM 323 CZ TYR A 37 3.092 7.062 -1.752 1.00 0.00 C ATOM 324 OH TYR A 37 2.330 6.325 -2.605 1.00 0.00 O ATOM 0 H TYR A 37 7.421 10.152 2.544 1.00 0.00 H new ATOM 0 HA TYR A 37 6.280 10.645 -0.156 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.968 8.303 0.525 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.823 8.398 1.849 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.733 9.178 -1.849 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.901 7.248 1.523 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.064 8.127 -3.358 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.253 6.159 0.003 1.00 0.00 H new ATOM 0 HH TYR A 37 1.708 5.769 -2.091 1.00 0.00 H new ATOM 327 N THR A 38 4.774 10.754 2.763 1.00 0.00 N ATOM 328 CA THR A 38 3.687 11.340 3.573 1.00 0.00 C ATOM 329 C THR A 38 4.112 11.466 5.038 1.00 0.00 C ATOM 330 O THR A 38 5.138 10.913 5.436 1.00 0.00 O ATOM 331 CB THR A 38 2.387 10.555 3.422 1.00 0.00 C ATOM 332 OG1 THR A 38 1.318 11.237 4.084 1.00 0.00 O ATOM 333 CG2 THR A 38 2.456 9.088 3.875 1.00 0.00 C ATOM 0 H THR A 38 5.412 10.181 3.315 1.00 0.00 H new ATOM 0 HA THR A 38 3.491 12.344 3.198 1.00 0.00 H new ATOM 0 HB THR A 38 2.200 10.509 2.349 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.489 10.725 3.979 1.00 0.00 H new ATOM 0 HG21 THR A 38 1.485 8.616 3.728 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.208 8.561 3.288 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.725 9.045 4.931 1.00 0.00 H new ATOM 336 N ILE A 39 3.244 12.095 5.820 1.00 0.00 N ATOM 337 CA ILE A 39 3.333 12.382 7.258 1.00 0.00 C ATOM 338 C ILE A 39 4.503 11.744 8.019 1.00 0.00 C ATOM 339 O ILE A 39 5.490 12.442 8.281 1.00 0.00 O ATOM 340 CB ILE A 39 1.995 12.198 7.983 1.00 0.00 C ATOM 341 CG1 ILE A 39 1.258 10.915 7.603 1.00 0.00 C ATOM 342 CG2 ILE A 39 1.164 13.462 7.784 1.00 0.00 C ATOM 343 CD1 ILE A 39 0.172 10.499 8.585 1.00 0.00 C ATOM 0 H ILE A 39 2.372 12.455 5.431 1.00 0.00 H new ATOM 0 HA ILE A 39 3.581 13.443 7.273 1.00 0.00 H new ATOM 0 HB ILE A 39 2.188 12.062 9.047 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.809 11.046 6.618 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.983 10.106 7.518 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.206 13.352 8.293 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.698 14.317 8.197 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.993 13.621 6.719 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.299 9.579 8.238 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.614 10.332 9.567 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.578 11.287 8.654 1.00 0.00 H new ATOM 345 N ILE A 40 4.407 10.453 8.289 1.00 0.00 N ATOM 346 CA ILE A 40 5.456 9.673 8.966 1.00 0.00 C ATOM 347 C ILE A 40 5.935 8.462 8.156 1.00 0.00 C ATOM 348 O ILE A 40 6.271 7.412 8.700 1.00 0.00 O ATOM 349 CB ILE A 40 5.038 9.271 10.383 1.00 0.00 C ATOM 350 CG1 ILE A 40 3.694 8.547 10.428 1.00 0.00 C ATOM 351 CG2 ILE A 40 5.092 10.489 11.310 1.00 0.00 C ATOM 352 CD1 ILE A 40 3.527 7.647 11.653 1.00 0.00 C ATOM 0 H ILE A 40 3.587 9.898 8.044 1.00 0.00 H new ATOM 0 HA ILE A 40 6.315 10.339 9.046 1.00 0.00 H new ATOM 0 HB ILE A 40 5.757 8.537 10.748 1.00 0.00 H new ATOM 0 HG12 ILE A 40 2.892 9.285 10.417 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.585 7.944 9.526 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.793 10.194 12.316 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.108 10.883 11.334 1.00 0.00 H new ATOM 0 HG23 ILE A 40 4.413 11.258 10.941 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.550 7.165 11.620 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.308 6.886 11.655 1.00 0.00 H new ATOM 0 HD13 ILE A 40 3.604 8.248 12.559 1.00 0.00 H new ATOM 354 N ALA A 41 5.985 8.639 6.845 1.00 0.00 N ATOM 355 CA ALA A 41 6.346 7.583 5.881 1.00 0.00 C ATOM 356 C ALA A 41 7.246 8.056 4.748 1.00 0.00 C ATOM 357 O ALA A 41 7.007 9.059 4.071 1.00 0.00 O ATOM 358 CB ALA A 41 5.085 6.935 5.319 1.00 0.00 C ATOM 0 H ALA A 41 5.774 9.533 6.402 1.00 0.00 H new ATOM 0 HA ALA A 41 6.930 6.851 6.439 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.362 6.157 4.608 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.508 6.495 6.133 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.482 7.690 4.814 1.00 0.00 H new ATOM 360 N ASP A 42 8.222 7.181 4.498 1.00 0.00 N ATOM 361 CA ASP A 42 9.210 7.252 3.415 1.00 0.00 C ATOM 362 C ASP A 42 8.990 6.082 2.451 1.00 0.00 C ATOM 363 O ASP A 42 8.460 5.036 2.832 1.00 0.00 O ATOM 364 CB ASP A 42 10.626 7.191 4.001 1.00 0.00 C ATOM 365 CG ASP A 42 11.030 5.828 4.564 1.00 0.00 C ATOM 366 OD1 ASP A 42 10.630 5.518 5.700 1.00 0.00 O ATOM 367 OD2 ASP A 42 11.681 5.082 3.799 1.00 0.00 O ATOM 0 H ASP A 42 8.353 6.354 5.080 1.00 0.00 H new ATOM 0 HA ASP A 42 9.093 8.191 2.874 1.00 0.00 H new ATOM 0 HB2 ASP A 42 11.337 7.473 3.225 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.708 7.934 4.794 1.00 0.00 H new ATOM 369 N CYS A 43 9.506 6.226 1.229 1.00 0.00 N ATOM 370 CA CYS A 43 9.541 5.134 0.249 1.00 0.00 C ATOM 371 C CYS A 43 10.963 4.834 -0.221 1.00 0.00 C ATOM 372 O CYS A 43 11.689 5.678 -0.749 1.00 0.00 O ATOM 373 CB CYS A 43 8.672 5.413 -0.976 1.00 0.00 C ATOM 374 SG CYS A 43 6.887 5.347 -0.575 1.00 0.00 S ATOM 0 H CYS A 43 9.911 7.099 0.890 1.00 0.00 H new ATOM 0 HA CYS A 43 9.139 4.267 0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 43 8.918 6.395 -1.379 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.897 4.684 -1.754 1.00 0.00 H new ATOM 376 N CYS A 44 11.380 3.607 0.110 1.00 0.00 N ATOM 377 CA CYS A 44 12.613 3.023 -0.442 1.00 0.00 C ATOM 378 C CYS A 44 12.319 1.710 -1.169 1.00 0.00 C ATOM 379 O CYS A 44 11.336 1.022 -0.890 1.00 0.00 O ATOM 380 CB CYS A 44 13.705 2.910 0.629 1.00 0.00 C ATOM 381 SG CYS A 44 13.375 1.744 2.000 1.00 0.00 S ATOM 0 H CYS A 44 10.883 2.996 0.758 1.00 0.00 H new ATOM 0 HA CYS A 44 13.014 3.699 -1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 44 14.633 2.612 0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.872 3.900 1.054 1.00 0.00 H new ATOM 383 N ARG A 45 13.124 1.520 -2.209 1.00 0.00 N ATOM 384 CA ARG A 45 13.000 0.404 -3.159 1.00 0.00 C ATOM 385 C ARG A 45 14.090 -0.659 -2.957 1.00 0.00 C ATOM 386 O ARG A 45 15.204 -0.359 -2.530 1.00 0.00 O ATOM 387 CB ARG A 45 13.019 0.901 -4.607 1.00 0.00 C ATOM 388 CG ARG A 45 14.313 1.583 -5.055 1.00 0.00 C ATOM 389 CD ARG A 45 14.370 1.707 -6.581 1.00 0.00 C ATOM 390 NE ARG A 45 14.489 0.376 -7.185 1.00 0.00 N ATOM 391 CZ ARG A 45 14.233 0.061 -8.466 1.00 0.00 C ATOM 392 NH1 ARG A 45 13.859 0.963 -9.375 1.00 0.00 N ATOM 393 NH2 ARG A 45 14.418 -1.203 -8.880 1.00 0.00 N ATOM 0 H ARG A 45 13.899 2.147 -2.425 1.00 0.00 H new ATOM 0 HA ARG A 45 12.036 -0.064 -2.958 1.00 0.00 H new ATOM 0 HB2 ARG A 45 12.829 0.053 -5.266 1.00 0.00 H new ATOM 0 HB3 ARG A 45 12.195 1.601 -4.743 1.00 0.00 H new ATOM 0 HG2 ARG A 45 14.381 2.573 -4.604 1.00 0.00 H new ATOM 0 HG3 ARG A 45 15.171 1.011 -4.701 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.472 2.204 -6.948 1.00 0.00 H new ATOM 0 HD3 ARG A 45 15.218 2.326 -6.873 1.00 0.00 H new ATOM 0 HE ARG A 45 14.795 -0.382 -6.575 1.00 0.00 H new ATOM 0 HH11 ARG A 45 13.756 1.942 -9.109 1.00 0.00 H new ATOM 0 HH12 ARG A 45 13.676 0.673 -10.336 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.749 -1.911 -8.225 1.00 0.00 H new ATOM 0 HH22 ARG A 45 14.227 -1.455 -9.850 1.00 0.00 H new ATOM 400 N LYS A 46 13.709 -1.887 -3.295 1.00 0.00 N ATOM 401 CA LYS A 46 14.624 -3.041 -3.286 1.00 0.00 C ATOM 402 C LYS A 46 15.674 -2.889 -4.390 1.00 0.00 C ATOM 403 O LYS A 46 15.389 -2.964 -5.592 1.00 0.00 O ATOM 404 CB LYS A 46 13.820 -4.331 -3.458 1.00 0.00 C ATOM 405 CG LYS A 46 14.618 -5.532 -2.956 1.00 0.00 C ATOM 406 CD LYS A 46 13.839 -6.829 -3.149 1.00 0.00 C ATOM 407 CE LYS A 46 14.577 -8.040 -2.563 1.00 0.00 C ATOM 408 NZ LYS A 46 15.862 -8.253 -3.234 1.00 0.00 N ATOM 0 H LYS A 46 12.759 -2.118 -3.584 1.00 0.00 H new ATOM 0 HA LYS A 46 15.148 -3.086 -2.331 1.00 0.00 H new ATOM 0 HB2 LYS A 46 12.881 -4.257 -2.910 1.00 0.00 H new ATOM 0 HB3 LYS A 46 13.565 -4.470 -4.509 1.00 0.00 H new ATOM 0 HG2 LYS A 46 15.566 -5.591 -3.490 1.00 0.00 H new ATOM 0 HG3 LYS A 46 14.854 -5.400 -1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 46 12.861 -6.738 -2.676 1.00 0.00 H new ATOM 0 HD3 LYS A 46 13.665 -6.991 -4.213 1.00 0.00 H new ATOM 0 HE2 LYS A 46 14.742 -7.888 -1.496 1.00 0.00 H new ATOM 0 HE3 LYS A 46 13.958 -8.931 -2.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 16.268 -9.160 -2.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 15.717 -8.270 -4.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 16.514 -7.481 -2.988 1.00 0.00 H new