USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 224 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 Set 1.1: A 27 CYS SG : rot 14:sc= 0.36 USER MOD Set 1.2: A 50 TYR OH : rot 180:sc= -0.264 USER MOD Set 2.1: A 12 SER OG : rot 170:sc= 0.634 USER MOD Set 2.2: A 15 GLN : amide:sc= -0.954 K(o=-0.32,f=0.41) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 83:sc= 1.07 USER MOD Single : A 23 SER OG : rot 105:sc= 1.25 USER MOD Single : A 25 THR OG1 : rot -52:sc= 1.22 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -1.47! K(o=-1.5!,f=0.24) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 160:sc= 1.24 (180deg=1.03) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.0624 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 16.898 -1.627 -0.770 1.00 0.00 N ATOM 110 CA SER A 12 16.595 -2.206 0.530 1.00 0.00 C ATOM 111 C SER A 12 15.326 -3.047 0.409 1.00 0.00 C ATOM 112 O SER A 12 14.661 -2.996 -0.624 1.00 0.00 O ATOM 113 CB SER A 12 16.434 -1.080 1.558 1.00 0.00 C ATOM 114 OG SER A 12 15.080 -0.724 1.728 1.00 0.00 O ATOM 0 HA SER A 12 17.405 -2.853 0.866 1.00 0.00 H new ATOM 0 HB2 SER A 12 16.851 -1.397 2.514 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.003 -0.208 1.236 1.00 0.00 H new ATOM 0 HG SER A 12 14.994 -0.124 2.498 1.00 0.00 H new ATOM 120 N PRO A 13 14.962 -3.825 1.437 1.00 0.00 N ATOM 121 CA PRO A 13 13.792 -4.685 1.390 1.00 0.00 C ATOM 122 C PRO A 13 12.526 -3.843 1.424 1.00 0.00 C ATOM 123 O PRO A 13 11.498 -4.221 0.864 1.00 0.00 O ATOM 124 CB PRO A 13 13.873 -5.514 2.669 1.00 0.00 C ATOM 125 CG PRO A 13 14.568 -4.549 3.633 1.00 0.00 C ATOM 126 CD PRO A 13 15.623 -3.919 2.722 1.00 0.00 C ATOM 0 HA PRO A 13 13.766 -5.295 0.487 1.00 0.00 H new ATOM 0 HB2 PRO A 13 12.886 -5.808 3.027 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.446 -6.430 2.525 1.00 0.00 H new ATOM 0 HG2 PRO A 13 13.880 -3.807 4.039 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.015 -5.067 4.482 1.00 0.00 H new ATOM 0 HD2 PRO A 13 15.931 -2.939 3.086 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.521 -4.534 2.665 1.00 0.00 H new ATOM 134 N GLU A 14 12.619 -2.696 2.091 1.00 0.00 N ATOM 135 CA GLU A 14 11.520 -1.760 2.189 1.00 0.00 C ATOM 136 C GLU A 14 11.391 -1.019 0.864 1.00 0.00 C ATOM 137 O GLU A 14 10.294 -0.650 0.463 1.00 0.00 O ATOM 138 CB GLU A 14 11.802 -0.791 3.340 1.00 0.00 C ATOM 139 CG GLU A 14 11.744 -1.483 4.702 1.00 0.00 C ATOM 140 CD GLU A 14 12.143 -0.535 5.833 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.572 0.576 5.894 1.00 0.00 O ATOM 142 OE2 GLU A 14 13.021 -0.933 6.633 1.00 0.00 O ATOM 0 H GLU A 14 13.464 -2.395 2.577 1.00 0.00 H new ATOM 0 HA GLU A 14 10.582 -2.276 2.392 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.786 -0.343 3.203 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.076 0.021 3.315 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.735 -1.856 4.878 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.408 -2.347 4.700 1.00 0.00 H new ATOM 149 N GLN A 15 12.514 -0.801 0.175 1.00 0.00 N ATOM 150 CA GLN A 15 12.540 -0.039 -1.065 1.00 0.00 C ATOM 151 C GLN A 15 11.916 -0.808 -2.211 1.00 0.00 C ATOM 152 O GLN A 15 11.424 -0.216 -3.168 1.00 0.00 O ATOM 153 CB GLN A 15 13.989 0.311 -1.398 1.00 0.00 C ATOM 154 CG GLN A 15 14.126 1.822 -1.503 1.00 0.00 C ATOM 155 CD GLN A 15 13.593 2.475 -0.232 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.965 3.529 -0.273 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.842 1.836 0.906 1.00 0.00 N ATOM 0 H GLN A 15 13.428 -1.150 0.465 1.00 0.00 H new ATOM 0 HA GLN A 15 11.953 0.869 -0.926 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.655 -0.074 -0.626 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.283 -0.159 -2.336 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.171 2.093 -1.652 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.575 2.188 -2.370 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.368 0.962 0.896 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.507 2.219 1.790 1.00 0.00 H new ATOM 166 N GLU A 16 11.937 -2.132 -2.111 1.00 0.00 N ATOM 167 CA GLU A 16 11.393 -2.965 -3.174 1.00 0.00 C ATOM 168 C GLU A 16 9.871 -2.965 -3.138 1.00 0.00 C ATOM 169 O GLU A 16 9.224 -3.169 -4.164 1.00 0.00 O ATOM 170 CB GLU A 16 11.914 -4.394 -3.028 1.00 0.00 C ATOM 171 CG GLU A 16 13.399 -4.483 -3.359 1.00 0.00 C ATOM 172 CD GLU A 16 13.648 -4.327 -4.856 1.00 0.00 C ATOM 173 OE1 GLU A 16 13.500 -5.345 -5.571 1.00 0.00 O ATOM 174 OE2 GLU A 16 13.982 -3.198 -5.280 1.00 0.00 O ATOM 0 H GLU A 16 12.319 -2.645 -1.317 1.00 0.00 H new ATOM 0 HA GLU A 16 11.714 -2.556 -4.132 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.746 -4.741 -2.009 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.353 -5.056 -3.687 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.941 -3.709 -2.816 1.00 0.00 H new ATOM 0 HG3 GLU A 16 13.791 -5.442 -3.022 1.00 0.00 H new ATOM 181 N ALA A 17 9.297 -2.735 -1.955 1.00 0.00 N ATOM 182 CA ALA A 17 7.854 -2.656 -1.798 1.00 0.00 C ATOM 183 C ALA A 17 7.357 -1.209 -1.817 1.00 0.00 C ATOM 184 O ALA A 17 6.244 -0.955 -2.276 1.00 0.00 O ATOM 185 CB ALA A 17 7.473 -3.357 -0.496 1.00 0.00 C ATOM 0 H ALA A 17 9.819 -2.600 -1.089 1.00 0.00 H new ATOM 0 HA ALA A 17 7.373 -3.153 -2.640 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.393 -3.309 -0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.787 -4.400 -0.539 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.967 -2.863 0.341 1.00 0.00 H new ATOM 191 N ILE A 18 8.163 -0.262 -1.327 1.00 0.00 N ATOM 192 CA ILE A 18 7.774 1.143 -1.258 1.00 0.00 C ATOM 193 C ILE A 18 7.781 1.777 -2.643 1.00 0.00 C ATOM 194 O ILE A 18 6.949 2.639 -2.919 1.00 0.00 O ATOM 195 CB ILE A 18 8.719 1.874 -0.293 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.344 1.472 1.142 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.631 3.396 -0.453 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.399 1.922 2.156 1.00 0.00 C ATOM 0 H ILE A 18 9.099 -0.450 -0.969 1.00 0.00 H new ATOM 0 HA ILE A 18 6.755 1.224 -0.881 1.00 0.00 H new ATOM 0 HB ILE A 18 9.746 1.588 -0.518 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.381 1.911 1.402 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.226 0.390 1.197 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.315 3.876 0.247 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.903 3.671 -1.472 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.612 3.725 -0.248 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.094 1.618 3.157 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.357 1.462 1.913 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.498 3.007 2.121 1.00 0.00 H new ATOM 210 N GLU A 19 8.699 1.372 -3.525 1.00 0.00 N ATOM 211 CA GLU A 19 8.767 1.988 -4.843 1.00 0.00 C ATOM 212 C GLU A 19 7.598 1.540 -5.716 1.00 0.00 C ATOM 213 O GLU A 19 7.220 2.263 -6.633 1.00 0.00 O ATOM 214 CB GLU A 19 10.111 1.656 -5.494 1.00 0.00 C ATOM 215 CG GLU A 19 11.250 2.383 -4.778 1.00 0.00 C ATOM 216 CD GLU A 19 11.205 3.886 -5.051 1.00 0.00 C ATOM 217 OE1 GLU A 19 11.612 4.280 -6.167 1.00 0.00 O ATOM 218 OE2 GLU A 19 10.770 4.629 -4.144 1.00 0.00 O ATOM 0 H GLU A 19 9.387 0.639 -3.353 1.00 0.00 H new ATOM 0 HA GLU A 19 8.691 3.070 -4.736 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.281 0.580 -5.461 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.093 1.943 -6.545 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.182 2.204 -3.705 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.207 1.979 -5.108 1.00 0.00 H new ATOM 225 N SER A 20 7.024 0.365 -5.444 1.00 0.00 N ATOM 226 CA SER A 20 5.867 -0.120 -6.175 1.00 0.00 C ATOM 227 C SER A 20 4.573 0.406 -5.557 1.00 0.00 C ATOM 228 O SER A 20 3.544 0.448 -6.224 1.00 0.00 O ATOM 229 CB SER A 20 5.888 -1.644 -6.137 1.00 0.00 C ATOM 230 OG SER A 20 6.991 -2.136 -6.868 1.00 0.00 O ATOM 0 H SER A 20 7.351 -0.268 -4.714 1.00 0.00 H new ATOM 0 HA SER A 20 5.907 0.235 -7.205 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.944 -1.988 -5.104 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.961 -2.038 -6.554 1.00 0.00 H new ATOM 0 HG SER A 20 6.995 -3.115 -6.835 1.00 0.00 H new ATOM 236 N PHE A 21 4.615 0.815 -4.285 1.00 0.00 N ATOM 237 CA PHE A 21 3.463 1.388 -3.608 1.00 0.00 C ATOM 238 C PHE A 21 3.217 2.794 -4.141 1.00 0.00 C ATOM 239 O PHE A 21 2.089 3.155 -4.468 1.00 0.00 O ATOM 240 CB PHE A 21 3.767 1.429 -2.113 1.00 0.00 C ATOM 241 CG PHE A 21 2.600 1.749 -1.200 1.00 0.00 C ATOM 242 CD1 PHE A 21 2.000 3.018 -1.243 1.00 0.00 C ATOM 243 CD2 PHE A 21 2.117 0.788 -0.300 1.00 0.00 C ATOM 244 CE1 PHE A 21 0.927 3.324 -0.395 1.00 0.00 C ATOM 245 CE2 PHE A 21 1.048 1.095 0.553 1.00 0.00 C ATOM 246 CZ PHE A 21 0.451 2.361 0.503 1.00 0.00 C ATOM 0 H PHE A 21 5.450 0.755 -3.703 1.00 0.00 H new ATOM 0 HA PHE A 21 2.569 0.790 -3.785 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.176 0.462 -1.820 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.548 2.170 -1.943 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.368 3.762 -1.934 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.570 -0.192 -0.264 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.468 4.301 -0.434 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.684 0.354 1.250 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.376 2.594 1.157 1.00 0.00 H new ATOM 256 N THR A 22 4.290 3.580 -4.224 1.00 0.00 N ATOM 257 CA THR A 22 4.251 4.950 -4.726 1.00 0.00 C ATOM 258 C THR A 22 4.097 4.967 -6.247 1.00 0.00 C ATOM 259 O THR A 22 3.948 6.033 -6.841 1.00 0.00 O ATOM 260 CB THR A 22 5.549 5.673 -4.364 1.00 0.00 C ATOM 261 OG1 THR A 22 6.102 5.187 -3.162 1.00 0.00 O ATOM 262 CG2 THR A 22 5.297 7.167 -4.155 1.00 0.00 C ATOM 0 H THR A 22 5.222 3.278 -3.940 1.00 0.00 H new ATOM 0 HA THR A 22 3.397 5.451 -4.270 1.00 0.00 H new ATOM 0 HB THR A 22 6.234 5.497 -5.194 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.627 4.380 -3.346 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.234 7.662 -3.898 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.897 7.600 -5.072 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.580 7.305 -3.346 1.00 0.00 H new ATOM 270 N SER A 23 4.134 3.793 -6.879 1.00 0.00 N ATOM 271 CA SER A 23 3.902 3.686 -8.310 1.00 0.00 C ATOM 272 C SER A 23 2.428 3.414 -8.598 1.00 0.00 C ATOM 273 O SER A 23 1.945 3.697 -9.696 1.00 0.00 O ATOM 274 CB SER A 23 4.727 2.549 -8.888 1.00 0.00 C ATOM 275 OG SER A 23 6.100 2.871 -8.885 1.00 0.00 O ATOM 0 H SER A 23 4.323 2.904 -6.416 1.00 0.00 H new ATOM 0 HA SER A 23 4.193 4.630 -8.770 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.561 1.642 -8.307 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.401 2.339 -9.907 1.00 0.00 H new ATOM 0 HG SER A 23 6.548 2.385 -8.162 1.00 0.00 H new ATOM 281 N LEU A 24 1.718 2.863 -7.612 1.00 0.00 N ATOM 282 CA LEU A 24 0.318 2.491 -7.740 1.00 0.00 C ATOM 283 C LEU A 24 -0.577 3.478 -6.996 1.00 0.00 C ATOM 284 O LEU A 24 -1.782 3.527 -7.234 1.00 0.00 O ATOM 285 CB LEU A 24 0.146 1.077 -7.192 1.00 0.00 C ATOM 286 CG LEU A 24 0.826 0.023 -8.071 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.740 -1.340 -7.390 1.00 0.00 C ATOM 288 CD2 LEU A 24 0.146 -0.078 -9.438 1.00 0.00 C ATOM 0 H LEU A 24 2.109 2.662 -6.692 1.00 0.00 H new ATOM 0 HA LEU A 24 0.022 2.518 -8.789 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.560 1.028 -6.185 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.917 0.848 -7.112 1.00 0.00 H new ATOM 0 HG LEU A 24 1.865 0.321 -8.210 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.224 -2.090 -8.015 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.241 -1.296 -6.423 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.306 -1.609 -7.245 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.650 -0.834 -10.040 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.899 -0.358 -9.305 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.202 0.886 -9.944 1.00 0.00 H new ATOM 300 N THR A 25 0.019 4.263 -6.101 1.00 0.00 N ATOM 301 CA THR A 25 -0.647 5.363 -5.427 1.00 0.00 C ATOM 302 C THR A 25 0.227 6.601 -5.583 1.00 0.00 C ATOM 303 O THR A 25 1.407 6.485 -5.905 1.00 0.00 O ATOM 304 CB THR A 25 -0.909 5.057 -3.948 1.00 0.00 C ATOM 305 OG1 THR A 25 0.312 4.886 -3.270 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.760 3.802 -3.782 1.00 0.00 C ATOM 0 H THR A 25 0.993 4.147 -5.823 1.00 0.00 H new ATOM 0 HA THR A 25 -1.625 5.527 -5.879 1.00 0.00 H new ATOM 0 HB THR A 25 -1.454 5.901 -3.524 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.863 4.232 -3.749 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.927 3.613 -2.722 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.719 3.944 -4.281 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.243 2.951 -4.225 1.00 0.00 H new ATOM 314 N LYS A 26 -0.339 7.789 -5.360 1.00 0.00 N ATOM 315 CA LYS A 26 0.376 9.043 -5.572 1.00 0.00 C ATOM 316 C LYS A 26 0.658 9.755 -4.254 1.00 0.00 C ATOM 317 O LYS A 26 0.851 10.971 -4.232 1.00 0.00 O ATOM 318 CB LYS A 26 -0.372 9.916 -6.585 1.00 0.00 C ATOM 319 CG LYS A 26 -0.545 9.202 -7.931 1.00 0.00 C ATOM 320 CD LYS A 26 0.782 8.749 -8.550 1.00 0.00 C ATOM 321 CE LYS A 26 1.726 9.931 -8.758 1.00 0.00 C ATOM 322 NZ LYS A 26 3.004 9.491 -9.352 1.00 0.00 N ATOM 0 H LYS A 26 -1.297 7.906 -5.030 1.00 0.00 H new ATOM 0 HA LYS A 26 1.354 8.824 -6.002 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.351 10.180 -6.185 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.173 10.848 -6.735 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.190 8.334 -7.794 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.053 9.870 -8.626 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.256 8.012 -7.902 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.592 8.259 -9.505 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.254 10.668 -9.408 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.915 10.422 -7.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.627 10.313 -9.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.463 8.806 -8.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.823 9.044 -10.273 1.00 0.00 H new ATOM 336 N CYS A 27 0.679 9.000 -3.153 1.00 0.00 N ATOM 337 CA CYS A 27 1.020 9.539 -1.847 1.00 0.00 C ATOM 338 C CYS A 27 2.538 9.585 -1.704 1.00 0.00 C ATOM 339 O CYS A 27 3.267 9.283 -2.647 1.00 0.00 O ATOM 340 CB CYS A 27 0.366 8.682 -0.763 1.00 0.00 C ATOM 341 SG CYS A 27 0.377 9.559 0.827 1.00 0.00 S ATOM 0 H CYS A 27 0.460 8.004 -3.148 1.00 0.00 H new ATOM 0 HA CYS A 27 0.644 10.556 -1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.659 8.444 -1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.898 7.736 -0.668 1.00 0.00 H new ATOM 0 HG CYS A 27 0.664 10.812 0.630 1.00 0.00 H new ATOM 347 N ASP A 28 3.019 9.962 -0.521 1.00 0.00 N ATOM 348 CA ASP A 28 4.434 10.053 -0.238 1.00 0.00 C ATOM 349 C ASP A 28 4.994 8.682 0.149 1.00 0.00 C ATOM 350 O ASP A 28 4.268 7.866 0.718 1.00 0.00 O ATOM 351 CB ASP A 28 4.632 11.055 0.893 1.00 0.00 C ATOM 352 CG ASP A 28 4.241 12.466 0.468 1.00 0.00 C ATOM 353 OD1 ASP A 28 5.013 13.070 -0.307 1.00 0.00 O ATOM 354 OD2 ASP A 28 3.171 12.930 0.922 1.00 0.00 O ATOM 0 H ASP A 28 2.425 10.213 0.269 1.00 0.00 H new ATOM 0 HA ASP A 28 4.970 10.388 -1.126 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.035 10.755 1.754 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.675 11.046 1.210 1.00 0.00 H new ATOM 672 N ALA A 46 -1.155 -4.231 1.535 1.00 0.00 N ATOM 673 CA ALA A 46 -0.829 -2.917 2.052 1.00 0.00 C ATOM 674 C ALA A 46 -1.619 -1.818 1.350 1.00 0.00 C ATOM 675 O ALA A 46 -1.926 -0.793 1.955 1.00 0.00 O ATOM 676 CB ALA A 46 0.659 -2.707 1.824 1.00 0.00 C ATOM 0 HA ALA A 46 -1.087 -2.865 3.110 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.950 -1.726 2.200 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.220 -3.478 2.351 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.876 -2.766 0.757 1.00 0.00 H new ATOM 682 N LEU A 47 -1.953 -2.024 0.075 1.00 0.00 N ATOM 683 CA LEU A 47 -2.690 -1.030 -0.684 1.00 0.00 C ATOM 684 C LEU A 47 -4.146 -1.001 -0.233 1.00 0.00 C ATOM 685 O LEU A 47 -4.764 0.059 -0.224 1.00 0.00 O ATOM 686 CB LEU A 47 -2.579 -1.353 -2.175 1.00 0.00 C ATOM 687 CG LEU A 47 -1.187 -1.063 -2.736 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.159 -1.460 -4.210 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.842 0.420 -2.636 1.00 0.00 C ATOM 0 H LEU A 47 -1.723 -2.870 -0.447 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.267 -0.041 -0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.819 -2.404 -2.334 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.317 -0.770 -2.725 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.461 -1.632 -2.155 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.171 -1.258 -4.623 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.381 -2.523 -4.305 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.905 -0.883 -4.756 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.154 0.590 -3.044 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.570 1.002 -3.202 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.864 0.729 -1.591 1.00 0.00 H new ATOM 701 N ASN A 48 -4.705 -2.153 0.150 1.00 0.00 N ATOM 702 CA ASN A 48 -6.092 -2.231 0.598 1.00 0.00 C ATOM 703 C ASN A 48 -6.250 -1.490 1.915 1.00 0.00 C ATOM 704 O ASN A 48 -7.266 -0.848 2.153 1.00 0.00 O ATOM 705 CB ASN A 48 -6.501 -3.694 0.772 1.00 0.00 C ATOM 706 CG ASN A 48 -5.990 -4.534 -0.380 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.673 -4.745 -1.376 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.762 -5.007 -0.223 1.00 0.00 N ATOM 0 H ASN A 48 -4.213 -3.046 0.157 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.735 -1.769 -0.151 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.105 -4.078 1.712 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.587 -3.769 0.829 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.339 -5.579 -0.953 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.240 -4.799 0.628 1.00 0.00 H new ATOM 715 N ASP A 49 -5.230 -1.587 2.768 1.00 0.00 N ATOM 716 CA ASP A 49 -5.232 -0.913 4.058 1.00 0.00 C ATOM 717 C ASP A 49 -5.205 0.602 3.866 1.00 0.00 C ATOM 718 O ASP A 49 -5.743 1.352 4.680 1.00 0.00 O ATOM 719 CB ASP A 49 -4.001 -1.385 4.833 1.00 0.00 C ATOM 720 CG ASP A 49 -4.067 -1.039 6.319 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.192 -0.894 6.845 1.00 0.00 O ATOM 722 OD2 ASP A 49 -2.977 -0.924 6.921 1.00 0.00 O ATOM 0 H ASP A 49 -4.388 -2.131 2.583 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.138 -1.155 4.614 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.899 -2.464 4.720 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.109 -0.933 4.399 1.00 0.00 H new ATOM 727 N TYR A 50 -4.576 1.050 2.777 1.00 0.00 N ATOM 728 CA TYR A 50 -4.552 2.457 2.412 1.00 0.00 C ATOM 729 C TYR A 50 -5.866 2.855 1.742 1.00 0.00 C ATOM 730 O TYR A 50 -6.339 3.976 1.912 1.00 0.00 O ATOM 731 CB TYR A 50 -3.370 2.684 1.470 1.00 0.00 C ATOM 732 CG TYR A 50 -3.208 4.119 1.023 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.469 5.026 1.797 1.00 0.00 C ATOM 734 CD2 TYR A 50 -3.812 4.538 -0.170 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.345 6.359 1.378 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.700 5.869 -0.590 1.00 0.00 C ATOM 737 CZ TYR A 50 -2.973 6.791 0.190 1.00 0.00 C ATOM 738 OH TYR A 50 -2.878 8.089 -0.206 1.00 0.00 O ATOM 0 H TYR A 50 -4.072 0.445 2.129 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.438 3.076 3.302 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.455 2.364 1.968 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.493 2.052 0.591 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.997 4.699 2.712 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.367 3.831 -0.769 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.767 7.057 1.966 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.169 6.188 -1.509 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.369 8.212 -1.046 1.00 0.00 H new ATOM 748 N TYR A 51 -6.459 1.933 0.980 1.00 0.00 N ATOM 749 CA TYR A 51 -7.741 2.159 0.320 1.00 0.00 C ATOM 750 C TYR A 51 -8.896 2.082 1.319 1.00 0.00 C ATOM 751 O TYR A 51 -10.042 2.350 0.967 1.00 0.00 O ATOM 752 CB TYR A 51 -7.934 1.144 -0.808 1.00 0.00 C ATOM 753 CG TYR A 51 -6.884 1.215 -1.897 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.362 2.459 -2.281 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.433 0.040 -2.516 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.392 2.533 -3.285 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.462 0.108 -3.527 1.00 0.00 C ATOM 758 CZ TYR A 51 -4.941 1.357 -3.919 1.00 0.00 C ATOM 759 OH TYR A 51 -4.004 1.427 -4.905 1.00 0.00 O ATOM 0 H TYR A 51 -6.062 1.010 0.805 1.00 0.00 H new ATOM 0 HA TYR A 51 -7.737 3.163 -0.105 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -7.932 0.141 -0.382 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.916 1.298 -1.256 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.710 3.361 -1.800 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.833 -0.917 -2.215 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.988 3.492 -3.575 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -5.114 -0.796 -4.004 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.806 0.525 -5.233 1.00 0.00 H new ATOM 769 N ASP A 52 -8.602 1.718 2.571 1.00 0.00 N ATOM 770 CA ASP A 52 -9.587 1.660 3.629 1.00 0.00 C ATOM 771 C ASP A 52 -9.508 2.888 4.531 1.00 0.00 C ATOM 772 O ASP A 52 -10.521 3.306 5.091 1.00 0.00 O ATOM 773 CB ASP A 52 -9.302 0.426 4.483 1.00 0.00 C ATOM 774 CG ASP A 52 -9.682 -0.889 3.803 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.505 -0.847 2.858 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.144 -1.933 4.240 1.00 0.00 O ATOM 0 H ASP A 52 -7.663 1.455 2.870 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.578 1.620 3.177 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.241 0.404 4.732 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -9.848 0.511 5.423 1.00 0.00 H new ATOM 781 N LYS A 53 -8.309 3.462 4.678 1.00 0.00 N ATOM 782 CA LYS A 53 -8.062 4.495 5.672 1.00 0.00 C ATOM 783 C LYS A 53 -7.544 5.816 5.098 1.00 0.00 C ATOM 784 O LYS A 53 -7.479 6.801 5.832 1.00 0.00 O ATOM 785 CB LYS A 53 -7.081 3.921 6.687 1.00 0.00 C ATOM 786 CG LYS A 53 -7.684 2.692 7.364 1.00 0.00 C ATOM 787 CD LYS A 53 -6.664 2.132 8.346 1.00 0.00 C ATOM 788 CE LYS A 53 -7.218 0.914 9.085 1.00 0.00 C ATOM 789 NZ LYS A 53 -7.499 -0.202 8.160 1.00 0.00 N ATOM 0 H LYS A 53 -7.494 3.222 4.114 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.015 4.757 6.132 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.149 3.652 6.191 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -6.837 4.675 7.435 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.604 2.959 7.884 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -7.946 1.940 6.620 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -5.756 1.854 7.812 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.387 2.902 9.066 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -6.502 0.590 9.840 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -8.132 1.191 9.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -7.543 -1.093 8.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -8.409 -0.038 7.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -6.743 -0.262 7.448 1.00 0.00 H new ATOM 803 N GLU A 54 -7.184 5.857 3.815 1.00 0.00 N ATOM 804 CA GLU A 54 -6.645 7.061 3.183 1.00 0.00 C ATOM 805 C GLU A 54 -7.218 7.282 1.785 1.00 0.00 C ATOM 806 O GLU A 54 -6.727 8.133 1.047 1.00 0.00 O ATOM 807 CB GLU A 54 -5.119 6.967 3.090 1.00 0.00 C ATOM 808 CG GLU A 54 -4.437 6.909 4.459 1.00 0.00 C ATOM 809 CD GLU A 54 -4.652 8.184 5.280 1.00 0.00 C ATOM 810 OE1 GLU A 54 -4.820 9.262 4.662 1.00 0.00 O ATOM 811 OE2 GLU A 54 -4.646 8.077 6.527 1.00 0.00 O ATOM 0 H GLU A 54 -7.258 5.058 3.186 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.934 7.908 3.806 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.850 6.079 2.519 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -4.741 7.828 2.538 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.821 6.054 5.016 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.368 6.746 4.321 1.00 0.00 H new ATOM 818 N ILE A 55 -8.252 6.526 1.403 1.00 0.00 N ATOM 819 CA ILE A 55 -8.807 6.622 0.065 1.00 0.00 C ATOM 820 C ILE A 55 -9.402 8.014 -0.173 1.00 0.00 C ATOM 821 O ILE A 55 -9.968 8.619 0.739 1.00 0.00 O ATOM 822 CB ILE A 55 -9.817 5.489 -0.152 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.214 5.435 -1.630 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.035 5.659 0.760 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.078 4.211 -1.938 1.00 0.00 C ATOM 0 H ILE A 55 -8.715 5.845 2.005 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.018 6.499 -0.677 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.355 4.538 0.114 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -10.759 6.341 -1.894 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.316 5.412 -2.248 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.736 4.843 0.587 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -10.714 5.647 1.802 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.523 6.609 0.542 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.340 4.207 -2.996 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.523 3.304 -1.698 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -11.988 4.248 -1.339 1.00 0.00 H new ATOM 837 N GLY A 56 -9.271 8.527 -1.402 1.00 0.00 N ATOM 838 CA GLY A 56 -9.696 9.880 -1.740 1.00 0.00 C ATOM 839 C GLY A 56 -11.199 9.998 -1.991 1.00 0.00 C ATOM 840 O GLY A 56 -11.711 11.110 -2.109 1.00 0.00 O ATOM 0 H GLY A 56 -8.868 8.013 -2.185 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -9.416 10.554 -0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -9.159 10.210 -2.629 1.00 0.00 H new ATOM 844 N THR A 57 -11.910 8.870 -2.075 1.00 0.00 N ATOM 845 CA THR A 57 -13.344 8.866 -2.334 1.00 0.00 C ATOM 846 C THR A 57 -13.990 7.590 -1.796 1.00 0.00 C ATOM 847 O THR A 57 -13.299 6.625 -1.474 1.00 0.00 O ATOM 848 CB THR A 57 -13.597 9.006 -3.837 1.00 0.00 C ATOM 849 OG1 THR A 57 -14.985 9.108 -4.071 1.00 0.00 O ATOM 850 CG2 THR A 57 -13.052 7.809 -4.616 1.00 0.00 C ATOM 0 H THR A 57 -11.506 7.940 -1.965 1.00 0.00 H new ATOM 0 HA THR A 57 -13.796 9.712 -1.817 1.00 0.00 H new ATOM 0 HB THR A 57 -13.081 9.903 -4.180 1.00 0.00 H new ATOM 0 HG1 THR A 57 -15.149 9.199 -5.033 1.00 0.00 H new ATOM 0 HG21 THR A 57 -13.251 7.946 -5.679 1.00 0.00 H new ATOM 0 HG22 THR A 57 -11.977 7.729 -4.455 1.00 0.00 H new ATOM 0 HG23 THR A 57 -13.539 6.897 -4.270 1.00 0.00 H new ATOM 858 N PHE A 58 -15.322 7.590 -1.702 1.00 0.00 N ATOM 859 CA PHE A 58 -16.095 6.456 -1.223 1.00 0.00 C ATOM 860 C PHE A 58 -17.080 5.976 -2.287 1.00 0.00 C ATOM 861 O PHE A 58 -17.901 5.092 -2.035 1.00 0.00 O ATOM 862 CB PHE A 58 -16.798 6.860 0.066 1.00 0.00 C ATOM 863 CG PHE A 58 -15.797 7.228 1.131 1.00 0.00 C ATOM 864 CD1 PHE A 58 -15.226 6.227 1.925 1.00 0.00 C ATOM 865 CD2 PHE A 58 -15.428 8.566 1.310 1.00 0.00 C ATOM 866 CE1 PHE A 58 -14.273 6.565 2.893 1.00 0.00 C ATOM 867 CE2 PHE A 58 -14.479 8.904 2.287 1.00 0.00 C ATOM 868 CZ PHE A 58 -13.901 7.902 3.081 1.00 0.00 C ATOM 0 H PHE A 58 -15.896 8.392 -1.962 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.434 5.615 -1.016 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -17.459 7.705 -0.125 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -17.423 6.039 0.417 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -15.520 5.196 1.791 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -15.873 9.337 0.698 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -13.823 5.791 3.497 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -14.193 9.936 2.428 1.00 0.00 H new ATOM 0 HZ PHE A 58 -13.172 8.161 3.834 1.00 0.00 H new ATOM 878 N THR A 59 -16.995 6.569 -3.482 1.00 0.00 N ATOM 879 CA THR A 59 -17.845 6.230 -4.615 1.00 0.00 C ATOM 880 C THR A 59 -17.050 6.285 -5.921 1.00 0.00 C ATOM 881 O THR A 59 -15.946 6.824 -5.964 1.00 0.00 O ATOM 882 CB THR A 59 -19.059 7.162 -4.657 1.00 0.00 C ATOM 883 OG1 THR A 59 -19.925 6.772 -5.700 1.00 0.00 O ATOM 884 CG2 THR A 59 -18.645 8.617 -4.875 1.00 0.00 C ATOM 0 H THR A 59 -16.322 7.308 -3.687 1.00 0.00 H new ATOM 0 HA THR A 59 -18.206 5.209 -4.495 1.00 0.00 H new ATOM 0 HB THR A 59 -19.566 7.087 -3.695 1.00 0.00 H new ATOM 0 HG1 THR A 59 -20.701 7.370 -5.722 1.00 0.00 H new ATOM 0 HG21 THR A 59 -19.533 9.248 -4.899 1.00 0.00 H new ATOM 0 HG22 THR A 59 -17.995 8.936 -4.060 1.00 0.00 H new ATOM 0 HG23 THR A 59 -18.111 8.706 -5.821 1.00 0.00 H new