USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 308 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 26 THR OG1 : rot 127:sc= 0.423 USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0.254 USER MOD Single : A 17 LYS NZ :NH3+ 168:sc= 1.25 (180deg=1.2) USER MOD Single : A 20 CYS SG : rot 48:sc= 0.658 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot 140:sc= 0.247 USER MOD Single : A 31 MET CE :methyl -164:sc= 0 (180deg=-0.357) USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 163:sc= 1.31 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 47 TYR OH : rot 18:sc= 0.201 USER MOD Single : A 48 HIS : no HE2:sc= 0.968 K(o=0.97,f=-2.9!) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 161 N ASP A 12 -10.310 10.337 1.916 1.00 0.00 N ATOM 162 CA ASP A 12 -11.662 10.230 1.368 1.00 0.00 C ATOM 163 C ASP A 12 -12.415 11.564 1.519 1.00 0.00 C ATOM 164 O ASP A 12 -12.832 11.953 2.612 1.00 0.00 O ATOM 165 CB ASP A 12 -12.412 9.073 2.044 1.00 0.00 C ATOM 166 CG ASP A 12 -11.952 7.697 1.532 1.00 0.00 C ATOM 167 OD1 ASP A 12 -10.921 7.169 2.012 1.00 0.00 O ATOM 168 OD2 ASP A 12 -12.668 7.118 0.677 1.00 0.00 O ATOM 0 HA ASP A 12 -11.600 10.012 0.302 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.260 9.126 3.122 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -13.482 9.184 1.867 1.00 0.00 H new ATOM 173 N ASP A 13 -12.605 12.257 0.395 1.00 0.00 N ATOM 174 CA ASP A 13 -13.233 13.582 0.330 1.00 0.00 C ATOM 175 C ASP A 13 -14.681 13.566 0.845 1.00 0.00 C ATOM 176 O ASP A 13 -15.084 14.479 1.562 1.00 0.00 O ATOM 177 CB ASP A 13 -13.166 14.081 -1.120 1.00 0.00 C ATOM 178 CG ASP A 13 -13.720 15.506 -1.271 1.00 0.00 C ATOM 179 OD1 ASP A 13 -13.015 16.466 -0.880 1.00 0.00 O ATOM 180 OD2 ASP A 13 -14.843 15.658 -1.811 1.00 0.00 O ATOM 0 H ASP A 13 -12.320 11.906 -0.519 1.00 0.00 H new ATOM 0 HA ASP A 13 -12.688 14.263 0.984 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -12.132 14.057 -1.463 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -13.730 13.404 -1.762 1.00 0.00 H new ATOM 185 N GLU A 14 -15.433 12.494 0.552 1.00 0.00 N ATOM 186 CA GLU A 14 -16.786 12.277 1.087 1.00 0.00 C ATOM 187 C GLU A 14 -16.763 12.140 2.616 1.00 0.00 C ATOM 188 O GLU A 14 -17.575 12.753 3.308 1.00 0.00 O ATOM 189 CB GLU A 14 -17.416 11.014 0.480 1.00 0.00 C ATOM 190 CG GLU A 14 -17.629 11.097 -1.036 1.00 0.00 C ATOM 191 CD GLU A 14 -18.387 9.863 -1.550 1.00 0.00 C ATOM 192 OE1 GLU A 14 -17.950 8.720 -1.265 1.00 0.00 O ATOM 193 OE2 GLU A 14 -19.420 10.028 -2.243 1.00 0.00 O ATOM 0 H GLU A 14 -15.117 11.748 -0.067 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.384 13.147 0.817 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -16.778 10.158 0.702 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -18.376 10.830 0.963 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -18.188 12.000 -1.280 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -16.665 11.173 -1.539 1.00 0.00 H new ATOM 200 N ALA A 15 -15.806 11.379 3.162 1.00 0.00 N ATOM 201 CA ALA A 15 -15.648 11.212 4.606 1.00 0.00 C ATOM 202 C ALA A 15 -15.263 12.537 5.270 1.00 0.00 C ATOM 203 O ALA A 15 -15.931 12.949 6.213 1.00 0.00 O ATOM 204 CB ALA A 15 -14.623 10.104 4.866 1.00 0.00 C ATOM 0 H ALA A 15 -15.120 10.862 2.611 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.596 10.913 5.054 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.497 9.970 5.940 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.974 9.172 4.423 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.668 10.380 4.420 1.00 0.00 H new ATOM 210 N VAL A 16 -14.265 13.255 4.745 1.00 0.00 N ATOM 211 CA VAL A 16 -13.890 14.593 5.248 1.00 0.00 C ATOM 212 C VAL A 16 -15.089 15.558 5.233 1.00 0.00 C ATOM 213 O VAL A 16 -15.317 16.257 6.220 1.00 0.00 O ATOM 214 CB VAL A 16 -12.697 15.191 4.469 1.00 0.00 C ATOM 215 CG1 VAL A 16 -12.421 16.653 4.860 1.00 0.00 C ATOM 216 CG2 VAL A 16 -11.416 14.381 4.732 1.00 0.00 C ATOM 0 H VAL A 16 -13.694 12.933 3.964 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.574 14.461 6.283 1.00 0.00 H new ATOM 0 HB VAL A 16 -12.969 15.149 3.414 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -11.574 17.029 4.286 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -13.302 17.259 4.647 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -12.191 16.708 5.924 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.588 14.818 4.174 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.186 14.400 5.797 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.565 13.350 4.411 1.00 0.00 H new ATOM 226 N LYS A 17 -15.909 15.554 4.172 1.00 0.00 N ATOM 227 CA LYS A 17 -17.159 16.328 4.105 1.00 0.00 C ATOM 228 C LYS A 17 -18.159 15.896 5.191 1.00 0.00 C ATOM 229 O LYS A 17 -18.698 16.751 5.897 1.00 0.00 O ATOM 230 CB LYS A 17 -17.727 16.225 2.673 1.00 0.00 C ATOM 231 CG LYS A 17 -18.949 17.126 2.402 1.00 0.00 C ATOM 232 CD LYS A 17 -20.328 16.522 2.724 1.00 0.00 C ATOM 233 CE LYS A 17 -20.656 15.320 1.823 1.00 0.00 C ATOM 234 NZ LYS A 17 -22.024 14.800 2.088 1.00 0.00 N ATOM 0 H LYS A 17 -15.723 15.010 3.330 1.00 0.00 H new ATOM 0 HA LYS A 17 -16.956 17.378 4.316 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -16.939 16.480 1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -18.006 15.189 2.480 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -18.833 18.042 2.981 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -18.938 17.410 1.350 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -20.352 16.209 3.768 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -21.096 17.286 2.602 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -20.573 15.614 0.777 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -19.926 14.528 1.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -22.292 14.131 1.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -22.039 14.314 3.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -22.699 15.591 2.104 1.00 0.00 H new ATOM 248 N GLU A 18 -18.357 14.590 5.391 1.00 0.00 N ATOM 249 CA GLU A 18 -19.197 14.084 6.482 1.00 0.00 C ATOM 250 C GLU A 18 -18.638 14.459 7.865 1.00 0.00 C ATOM 251 O GLU A 18 -19.422 14.870 8.707 1.00 0.00 O ATOM 252 CB GLU A 18 -19.413 12.568 6.369 1.00 0.00 C ATOM 253 CG GLU A 18 -20.333 12.155 5.213 1.00 0.00 C ATOM 254 CD GLU A 18 -21.755 12.713 5.371 1.00 0.00 C ATOM 255 OE1 GLU A 18 -22.525 12.189 6.211 1.00 0.00 O ATOM 256 OE2 GLU A 18 -22.107 13.672 4.643 1.00 0.00 O ATOM 0 H GLU A 18 -17.945 13.860 4.809 1.00 0.00 H new ATOM 0 HA GLU A 18 -20.167 14.570 6.382 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -18.446 12.082 6.242 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -19.834 12.200 7.305 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -19.910 12.506 4.272 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -20.376 11.067 5.157 1.00 0.00 H new ATOM 263 N VAL A 19 -17.321 14.423 8.106 1.00 0.00 N ATOM 264 CA VAL A 19 -16.726 14.903 9.375 1.00 0.00 C ATOM 265 C VAL A 19 -16.996 16.399 9.590 1.00 0.00 C ATOM 266 O VAL A 19 -17.374 16.795 10.690 1.00 0.00 O ATOM 267 CB VAL A 19 -15.206 14.649 9.463 1.00 0.00 C ATOM 268 CG1 VAL A 19 -14.635 15.124 10.812 1.00 0.00 C ATOM 269 CG2 VAL A 19 -14.816 13.173 9.329 1.00 0.00 C ATOM 0 H VAL A 19 -16.638 14.065 7.439 1.00 0.00 H new ATOM 0 HA VAL A 19 -17.211 14.324 10.161 1.00 0.00 H new ATOM 0 HB VAL A 19 -14.794 15.211 8.625 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.563 14.931 10.842 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -14.814 16.193 10.927 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -15.123 14.585 11.624 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -13.733 13.075 9.401 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -15.286 12.599 10.127 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.151 12.794 8.363 1.00 0.00 H new ATOM 279 N CYS A 20 -16.854 17.233 8.549 1.00 0.00 N ATOM 280 CA CYS A 20 -17.191 18.661 8.604 1.00 0.00 C ATOM 281 C CYS A 20 -18.664 18.874 9.034 1.00 0.00 C ATOM 282 O CYS A 20 -18.938 19.676 9.926 1.00 0.00 O ATOM 283 CB CYS A 20 -16.857 19.273 7.231 1.00 0.00 C ATOM 284 SG CYS A 20 -17.366 21.014 7.162 1.00 0.00 S ATOM 0 H CYS A 20 -16.500 16.933 7.641 1.00 0.00 H new ATOM 0 HA CYS A 20 -16.602 19.172 9.365 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -15.786 19.195 7.043 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -17.360 18.711 6.445 1.00 0.00 H new ATOM 0 HG CYS A 20 -16.953 21.629 8.230 1.00 0.00 H new ATOM 290 N GLU A 21 -19.596 18.107 8.455 1.00 0.00 N ATOM 291 CA GLU A 21 -21.032 18.169 8.769 1.00 0.00 C ATOM 292 C GLU A 21 -21.349 17.648 10.189 1.00 0.00 C ATOM 293 O GLU A 21 -21.970 18.348 10.991 1.00 0.00 O ATOM 294 CB GLU A 21 -21.799 17.377 7.692 1.00 0.00 C ATOM 295 CG GLU A 21 -23.324 17.518 7.782 1.00 0.00 C ATOM 296 CD GLU A 21 -23.797 18.947 7.472 1.00 0.00 C ATOM 297 OE1 GLU A 21 -23.700 19.374 6.296 1.00 0.00 O ATOM 298 OE2 GLU A 21 -24.283 19.646 8.392 1.00 0.00 O ATOM 0 H GLU A 21 -19.371 17.413 7.742 1.00 0.00 H new ATOM 0 HA GLU A 21 -21.351 19.211 8.761 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -21.471 17.711 6.708 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -21.536 16.322 7.775 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -23.793 16.823 7.085 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -23.654 17.237 8.782 1.00 0.00 H new ATOM 305 N LYS A 22 -20.917 16.424 10.516 1.00 0.00 N ATOM 306 CA LYS A 22 -21.207 15.720 11.777 1.00 0.00 C ATOM 307 C LYS A 22 -20.554 16.390 13.000 1.00 0.00 C ATOM 308 O LYS A 22 -21.206 16.598 14.027 1.00 0.00 O ATOM 309 CB LYS A 22 -20.677 14.276 11.646 1.00 0.00 C ATOM 310 CG LYS A 22 -21.508 13.369 10.721 1.00 0.00 C ATOM 311 CD LYS A 22 -22.636 12.668 11.490 1.00 0.00 C ATOM 312 CE LYS A 22 -23.538 11.893 10.521 1.00 0.00 C ATOM 313 NZ LYS A 22 -24.645 11.197 11.235 1.00 0.00 N ATOM 0 H LYS A 22 -20.333 15.873 9.887 1.00 0.00 H new ATOM 0 HA LYS A 22 -22.284 15.745 11.941 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -19.653 14.311 11.274 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -20.640 13.825 12.638 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -21.932 13.963 9.912 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -20.860 12.622 10.263 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -22.213 11.987 12.228 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -23.225 13.404 12.036 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -23.955 12.580 9.784 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -22.942 11.163 9.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -25.233 10.684 10.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -24.247 10.524 11.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -25.229 11.897 11.736 1.00 0.00 H new ATOM 327 N PHE A 23 -19.253 16.693 12.892 1.00 0.00 N ATOM 328 CA PHE A 23 -18.401 17.130 14.000 1.00 0.00 C ATOM 329 C PHE A 23 -18.292 18.661 14.153 1.00 0.00 C ATOM 330 O PHE A 23 -17.763 19.136 15.158 1.00 0.00 O ATOM 331 CB PHE A 23 -17.023 16.470 13.812 1.00 0.00 C ATOM 332 CG PHE A 23 -16.383 16.029 15.111 1.00 0.00 C ATOM 333 CD1 PHE A 23 -16.877 14.887 15.769 1.00 0.00 C ATOM 334 CD2 PHE A 23 -15.307 16.745 15.660 1.00 0.00 C ATOM 335 CE1 PHE A 23 -16.287 14.453 16.967 1.00 0.00 C ATOM 336 CE2 PHE A 23 -14.708 16.307 16.854 1.00 0.00 C ATOM 337 CZ PHE A 23 -15.197 15.160 17.510 1.00 0.00 C ATOM 0 H PHE A 23 -18.753 16.638 12.005 1.00 0.00 H new ATOM 0 HA PHE A 23 -18.862 16.812 14.935 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -17.129 15.606 13.157 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -16.358 17.172 13.308 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.712 14.343 15.352 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.940 17.632 15.165 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.669 13.578 17.471 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.872 16.850 17.269 1.00 0.00 H new ATOM 0 HZ PHE A 23 -14.737 14.824 18.427 1.00 0.00 H new ATOM 347 N GLU A 24 -18.780 19.427 13.167 1.00 0.00 N ATOM 348 CA GLU A 24 -18.916 20.897 13.186 1.00 0.00 C ATOM 349 C GLU A 24 -17.571 21.657 13.130 1.00 0.00 C ATOM 350 O GLU A 24 -17.474 22.813 13.554 1.00 0.00 O ATOM 351 CB GLU A 24 -19.829 21.379 14.336 1.00 0.00 C ATOM 352 CG GLU A 24 -21.215 20.720 14.330 1.00 0.00 C ATOM 353 CD GLU A 24 -22.115 21.333 15.413 1.00 0.00 C ATOM 354 OE1 GLU A 24 -22.824 22.327 15.127 1.00 0.00 O ATOM 355 OE2 GLU A 24 -22.120 20.824 16.560 1.00 0.00 O ATOM 0 H GLU A 24 -19.108 19.022 12.290 1.00 0.00 H new ATOM 0 HA GLU A 24 -19.415 21.155 12.252 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -19.341 21.173 15.289 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -19.948 22.460 14.267 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -21.678 20.846 13.351 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -21.114 19.648 14.499 1.00 0.00 H new ATOM 362 N CYS A 25 -16.536 21.018 12.575 1.00 0.00 N ATOM 363 CA CYS A 25 -15.241 21.638 12.240 1.00 0.00 C ATOM 364 C CYS A 25 -15.131 21.898 10.722 1.00 0.00 C ATOM 365 O CYS A 25 -16.060 21.597 9.968 1.00 0.00 O ATOM 366 CB CYS A 25 -14.114 20.737 12.777 1.00 0.00 C ATOM 367 SG CYS A 25 -12.637 21.746 13.105 1.00 0.00 S ATOM 0 H CYS A 25 -16.573 20.027 12.338 1.00 0.00 H new ATOM 0 HA CYS A 25 -15.153 22.615 12.715 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -14.437 20.238 13.691 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -13.881 19.957 12.053 1.00 0.00 H new ATOM 0 HG CYS A 25 -12.076 21.348 14.208 1.00 0.00 H new ATOM 373 N THR A 26 -13.994 22.426 10.251 1.00 0.00 N ATOM 374 CA THR A 26 -13.751 22.703 8.820 1.00 0.00 C ATOM 375 C THR A 26 -13.064 21.526 8.139 1.00 0.00 C ATOM 376 O THR A 26 -12.267 20.811 8.750 1.00 0.00 O ATOM 377 CB THR A 26 -12.943 23.990 8.605 1.00 0.00 C ATOM 378 OG1 THR A 26 -11.660 23.825 9.143 1.00 0.00 O ATOM 379 CG2 THR A 26 -13.596 25.209 9.257 1.00 0.00 C ATOM 0 H THR A 26 -13.209 22.676 10.852 1.00 0.00 H new ATOM 0 HA THR A 26 -14.729 22.849 8.361 1.00 0.00 H new ATOM 0 HB THR A 26 -12.900 24.170 7.531 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.989 24.041 8.462 1.00 0.00 H new ATOM 0 HG21 THR A 26 -12.983 26.092 9.074 1.00 0.00 H new ATOM 0 HG22 THR A 26 -14.588 25.362 8.832 1.00 0.00 H new ATOM 0 HG23 THR A 26 -13.683 25.044 10.331 1.00 0.00 H new ATOM 387 N GLU A 27 -13.318 21.364 6.839 1.00 0.00 N ATOM 388 CA GLU A 27 -12.651 20.350 6.012 1.00 0.00 C ATOM 389 C GLU A 27 -11.124 20.515 6.067 1.00 0.00 C ATOM 390 O GLU A 27 -10.401 19.534 6.189 1.00 0.00 O ATOM 391 CB GLU A 27 -13.132 20.449 4.554 1.00 0.00 C ATOM 392 CG GLU A 27 -14.625 20.142 4.391 1.00 0.00 C ATOM 393 CD GLU A 27 -15.054 20.279 2.923 1.00 0.00 C ATOM 394 OE1 GLU A 27 -15.330 21.419 2.478 1.00 0.00 O ATOM 395 OE2 GLU A 27 -15.122 19.252 2.209 1.00 0.00 O ATOM 0 H GLU A 27 -13.993 21.932 6.327 1.00 0.00 H new ATOM 0 HA GLU A 27 -12.909 19.368 6.409 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -12.930 21.452 4.179 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -12.556 19.757 3.940 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.833 19.131 4.742 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -15.210 20.822 5.010 1.00 0.00 H new ATOM 402 N SER A 28 -10.627 21.754 6.066 1.00 0.00 N ATOM 403 CA SER A 28 -9.195 22.059 6.176 1.00 0.00 C ATOM 404 C SER A 28 -8.592 21.650 7.531 1.00 0.00 C ATOM 405 O SER A 28 -7.469 21.138 7.563 1.00 0.00 O ATOM 406 CB SER A 28 -8.970 23.557 5.922 1.00 0.00 C ATOM 407 OG SER A 28 -9.798 24.372 6.744 1.00 0.00 O ATOM 0 H SER A 28 -11.213 22.585 5.988 1.00 0.00 H new ATOM 0 HA SER A 28 -8.679 21.467 5.420 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.924 23.802 6.107 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.169 23.780 4.874 1.00 0.00 H new ATOM 0 HG SER A 28 -9.622 25.317 6.551 1.00 0.00 H new ATOM 413 N GLU A 29 -9.318 21.811 8.648 1.00 0.00 N ATOM 414 CA GLU A 29 -8.834 21.372 9.965 1.00 0.00 C ATOM 415 C GLU A 29 -8.934 19.847 10.115 1.00 0.00 C ATOM 416 O GLU A 29 -8.029 19.230 10.683 1.00 0.00 O ATOM 417 CB GLU A 29 -9.608 22.069 11.092 1.00 0.00 C ATOM 418 CG GLU A 29 -9.223 23.545 11.270 1.00 0.00 C ATOM 419 CD GLU A 29 -7.817 23.705 11.868 1.00 0.00 C ATOM 420 OE1 GLU A 29 -7.664 23.560 13.104 1.00 0.00 O ATOM 421 OE2 GLU A 29 -6.857 23.992 11.116 1.00 0.00 O ATOM 0 H GLU A 29 -10.242 22.242 8.665 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.783 21.653 10.039 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.676 22.002 10.886 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.430 21.539 12.028 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.266 24.050 10.305 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.950 24.034 11.918 1.00 0.00 H new ATOM 428 N VAL A 30 -9.980 19.226 9.558 1.00 0.00 N ATOM 429 CA VAL A 30 -10.094 17.759 9.486 1.00 0.00 C ATOM 430 C VAL A 30 -8.938 17.162 8.673 1.00 0.00 C ATOM 431 O VAL A 30 -8.295 16.219 9.137 1.00 0.00 O ATOM 432 CB VAL A 30 -11.465 17.331 8.916 1.00 0.00 C ATOM 433 CG1 VAL A 30 -11.545 15.817 8.639 1.00 0.00 C ATOM 434 CG2 VAL A 30 -12.595 17.706 9.892 1.00 0.00 C ATOM 0 H VAL A 30 -10.770 19.721 9.145 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.027 17.366 10.500 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.581 17.861 7.971 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.529 15.572 8.240 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.780 15.539 7.914 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -11.383 15.268 9.567 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.554 17.397 9.475 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.435 17.202 10.845 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.598 18.785 10.048 1.00 0.00 H new ATOM 444 N MET A 31 -8.623 17.724 7.497 1.00 0.00 N ATOM 445 CA MET A 31 -7.462 17.314 6.700 1.00 0.00 C ATOM 446 C MET A 31 -6.138 17.522 7.442 1.00 0.00 C ATOM 447 O MET A 31 -5.268 16.668 7.321 1.00 0.00 O ATOM 448 CB MET A 31 -7.428 18.043 5.351 1.00 0.00 C ATOM 449 CG MET A 31 -8.491 17.516 4.381 1.00 0.00 C ATOM 450 SD MET A 31 -8.389 18.257 2.730 1.00 0.00 S ATOM 451 CE MET A 31 -9.728 17.355 1.912 1.00 0.00 C ATOM 0 H MET A 31 -9.167 18.475 7.073 1.00 0.00 H new ATOM 0 HA MET A 31 -7.576 16.245 6.522 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.583 19.110 5.512 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.441 17.928 4.903 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.388 16.435 4.293 1.00 0.00 H new ATOM 0 HG3 MET A 31 -9.480 17.709 4.797 1.00 0.00 H new ATOM 0 HE1 MET A 31 -9.634 17.465 0.832 1.00 0.00 H new ATOM 0 HE2 MET A 31 -9.669 16.299 2.175 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.688 17.757 2.236 1.00 0.00 H new ATOM 461 N ASN A 32 -5.966 18.588 8.231 1.00 0.00 N ATOM 462 CA ASN A 32 -4.694 18.884 8.906 1.00 0.00 C ATOM 463 C ASN A 32 -4.181 17.703 9.755 1.00 0.00 C ATOM 464 O ASN A 32 -3.072 17.220 9.524 1.00 0.00 O ATOM 465 CB ASN A 32 -4.834 20.167 9.738 1.00 0.00 C ATOM 466 CG ASN A 32 -3.520 20.541 10.417 1.00 0.00 C ATOM 467 OD1 ASN A 32 -2.609 21.077 9.795 1.00 0.00 O ATOM 468 ND2 ASN A 32 -3.370 20.258 11.701 1.00 0.00 N ATOM 0 H ASN A 32 -6.701 19.269 8.420 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.937 19.044 8.138 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.158 20.985 9.095 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.608 20.029 10.493 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.496 20.486 12.175 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.129 19.812 12.217 1.00 0.00 H new ATOM 475 N SER A 33 -4.986 17.177 10.685 1.00 0.00 N ATOM 476 CA SER A 33 -4.572 16.044 11.542 1.00 0.00 C ATOM 477 C SER A 33 -4.334 14.740 10.757 1.00 0.00 C ATOM 478 O SER A 33 -3.583 13.869 11.202 1.00 0.00 O ATOM 479 CB SER A 33 -5.619 15.775 12.631 1.00 0.00 C ATOM 480 OG SER A 33 -5.948 16.964 13.337 1.00 0.00 O ATOM 0 H SER A 33 -5.931 17.514 10.869 1.00 0.00 H new ATOM 0 HA SER A 33 -3.624 16.345 11.987 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.519 15.358 12.178 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.238 15.029 13.329 1.00 0.00 H new ATOM 0 HG SER A 33 -6.787 16.832 13.827 1.00 0.00 H new ATOM 486 N LEU A 34 -4.952 14.612 9.577 1.00 0.00 N ATOM 487 CA LEU A 34 -4.812 13.470 8.675 1.00 0.00 C ATOM 488 C LEU A 34 -3.594 13.631 7.740 1.00 0.00 C ATOM 489 O LEU A 34 -3.049 12.634 7.265 1.00 0.00 O ATOM 490 CB LEU A 34 -6.137 13.316 7.896 1.00 0.00 C ATOM 491 CG LEU A 34 -7.368 13.013 8.783 1.00 0.00 C ATOM 492 CD1 LEU A 34 -8.663 13.142 7.965 1.00 0.00 C ATOM 493 CD2 LEU A 34 -7.290 11.614 9.414 1.00 0.00 C ATOM 0 H LEU A 34 -5.584 15.326 9.215 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.622 12.561 9.245 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.324 14.233 7.337 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.024 12.514 7.166 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.373 13.746 9.590 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.520 12.926 8.603 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.748 14.156 7.575 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.641 12.435 7.135 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.174 11.442 10.029 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -7.244 10.862 8.627 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.397 11.544 10.035 1.00 0.00 H new ATOM 505 N TYR A 35 -3.132 14.868 7.523 1.00 0.00 N ATOM 506 CA TYR A 35 -1.911 15.205 6.787 1.00 0.00 C ATOM 507 C TYR A 35 -0.666 15.080 7.684 1.00 0.00 C ATOM 508 O TYR A 35 0.358 14.553 7.245 1.00 0.00 O ATOM 509 CB TYR A 35 -2.051 16.626 6.219 1.00 0.00 C ATOM 510 CG TYR A 35 -0.839 17.098 5.438 1.00 0.00 C ATOM 511 CD1 TYR A 35 -0.647 16.671 4.109 1.00 0.00 C ATOM 512 CD2 TYR A 35 0.105 17.950 6.046 1.00 0.00 C ATOM 513 CE1 TYR A 35 0.482 17.100 3.381 1.00 0.00 C ATOM 514 CE2 TYR A 35 1.240 18.376 5.328 1.00 0.00 C ATOM 515 CZ TYR A 35 1.430 17.952 3.992 1.00 0.00 C ATOM 516 OH TYR A 35 2.529 18.366 3.300 1.00 0.00 O ATOM 0 H TYR A 35 -3.619 15.694 7.870 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.778 14.501 5.966 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.926 16.663 5.570 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.234 17.319 7.040 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.367 16.013 3.646 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.042 18.277 7.065 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.622 16.778 2.360 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.964 19.026 5.797 1.00 0.00 H new ATOM 0 HH TYR A 35 3.075 18.947 3.870 1.00 0.00 H new ATOM 570 N GLN A 40 -4.930 10.236 17.057 1.00 0.00 N ATOM 571 CA GLN A 40 -5.378 10.468 18.436 1.00 0.00 C ATOM 572 C GLN A 40 -6.128 11.805 18.593 1.00 0.00 C ATOM 573 O GLN A 40 -6.822 12.013 19.591 1.00 0.00 O ATOM 574 CB GLN A 40 -4.159 10.451 19.374 1.00 0.00 C ATOM 575 CG GLN A 40 -3.357 9.136 19.334 1.00 0.00 C ATOM 576 CD GLN A 40 -1.960 9.305 19.929 1.00 0.00 C ATOM 577 OE1 GLN A 40 -1.633 8.795 20.996 1.00 0.00 O ATOM 578 NE2 GLN A 40 -1.085 10.035 19.263 1.00 0.00 N ATOM 0 HA GLN A 40 -6.075 9.671 18.695 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.498 11.276 19.109 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.496 10.628 20.395 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.896 8.365 19.885 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.274 8.792 18.303 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.348 10.463 18.375 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.146 10.171 19.636 1.00 0.00 H new ATOM 587 N ASP A 41 -5.997 12.711 17.620 1.00 0.00 N ATOM 588 CA ASP A 41 -6.709 13.989 17.566 1.00 0.00 C ATOM 589 C ASP A 41 -8.214 13.796 17.294 1.00 0.00 C ATOM 590 O ASP A 41 -8.601 12.950 16.487 1.00 0.00 O ATOM 591 CB ASP A 41 -6.067 14.873 16.490 1.00 0.00 C ATOM 592 CG ASP A 41 -6.854 16.175 16.319 1.00 0.00 C ATOM 593 OD1 ASP A 41 -6.786 17.042 17.221 1.00 0.00 O ATOM 594 OD2 ASP A 41 -7.557 16.291 15.288 1.00 0.00 O ATOM 0 H ASP A 41 -5.374 12.570 16.825 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.627 14.476 18.538 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -5.037 15.098 16.765 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.034 14.335 15.543 1.00 0.00 H new ATOM 599 N GLN A 42 -9.068 14.607 17.931 1.00 0.00 N ATOM 600 CA GLN A 42 -10.530 14.470 17.853 1.00 0.00 C ATOM 601 C GLN A 42 -11.063 14.504 16.409 1.00 0.00 C ATOM 602 O GLN A 42 -11.999 13.767 16.106 1.00 0.00 O ATOM 603 CB GLN A 42 -11.202 15.573 18.689 1.00 0.00 C ATOM 604 CG GLN A 42 -10.931 15.436 20.200 1.00 0.00 C ATOM 605 CD GLN A 42 -11.654 16.487 21.054 1.00 0.00 C ATOM 606 OE1 GLN A 42 -12.302 17.412 20.573 1.00 0.00 O ATOM 607 NE2 GLN A 42 -11.570 16.388 22.369 1.00 0.00 N ATOM 0 H GLN A 42 -8.763 15.382 18.519 1.00 0.00 H new ATOM 0 HA GLN A 42 -10.779 13.488 18.256 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -10.847 16.546 18.349 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -12.278 15.548 18.515 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -11.237 14.442 20.526 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -9.858 15.513 20.376 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -11.037 15.627 22.790 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -12.038 17.072 22.963 1.00 0.00 H new ATOM 616 N LEU A 43 -10.459 15.281 15.497 1.00 0.00 N ATOM 617 CA LEU A 43 -10.896 15.346 14.095 1.00 0.00 C ATOM 618 C LEU A 43 -10.474 14.097 13.305 1.00 0.00 C ATOM 619 O LEU A 43 -11.216 13.635 12.439 1.00 0.00 O ATOM 620 CB LEU A 43 -10.355 16.627 13.433 1.00 0.00 C ATOM 621 CG LEU A 43 -10.656 17.934 14.196 1.00 0.00 C ATOM 622 CD1 LEU A 43 -10.091 19.126 13.418 1.00 0.00 C ATOM 623 CD2 LEU A 43 -12.157 18.145 14.422 1.00 0.00 C ATOM 0 H LEU A 43 -9.659 15.878 15.709 1.00 0.00 H new ATOM 0 HA LEU A 43 -11.986 15.376 14.083 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.275 16.531 13.320 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -10.775 16.705 12.430 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.181 17.855 15.174 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -10.305 20.048 13.959 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -9.013 19.011 13.309 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -10.553 19.169 12.432 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -12.316 19.078 14.963 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -12.667 18.192 13.460 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.557 17.315 15.005 1.00 0.00 H new ATOM 635 N ALA A 44 -9.314 13.512 13.628 1.00 0.00 N ATOM 636 CA ALA A 44 -8.881 12.228 13.077 1.00 0.00 C ATOM 637 C ALA A 44 -9.673 11.051 13.673 1.00 0.00 C ATOM 638 O ALA A 44 -10.027 10.126 12.942 1.00 0.00 O ATOM 639 CB ALA A 44 -7.374 12.083 13.306 1.00 0.00 C ATOM 0 H ALA A 44 -8.648 13.921 14.283 1.00 0.00 H new ATOM 0 HA ALA A 44 -9.084 12.207 12.006 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.034 11.130 12.901 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.850 12.897 12.806 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.163 12.118 14.375 1.00 0.00 H new ATOM 645 N VAL A 45 -10.003 11.095 14.964 1.00 0.00 N ATOM 646 CA VAL A 45 -10.929 10.151 15.610 1.00 0.00 C ATOM 647 C VAL A 45 -12.301 10.220 14.929 1.00 0.00 C ATOM 648 O VAL A 45 -12.809 9.184 14.511 1.00 0.00 O ATOM 649 CB VAL A 45 -11.038 10.403 17.134 1.00 0.00 C ATOM 650 CG1 VAL A 45 -12.173 9.606 17.797 1.00 0.00 C ATOM 651 CG2 VAL A 45 -9.725 10.044 17.851 1.00 0.00 C ATOM 0 H VAL A 45 -9.631 11.797 15.604 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.530 9.144 15.490 1.00 0.00 H new ATOM 0 HB VAL A 45 -11.254 11.467 17.235 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -12.197 9.826 18.864 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -13.125 9.886 17.347 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -12.003 8.539 17.650 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -9.831 10.231 18.920 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.498 8.991 17.688 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -8.915 10.656 17.454 1.00 0.00 H new ATOM 661 N ALA A 46 -12.865 11.420 14.736 1.00 0.00 N ATOM 662 CA ALA A 46 -14.108 11.623 13.987 1.00 0.00 C ATOM 663 C ALA A 46 -14.026 11.025 12.572 1.00 0.00 C ATOM 664 O ALA A 46 -14.919 10.276 12.183 1.00 0.00 O ATOM 665 CB ALA A 46 -14.427 13.121 13.966 1.00 0.00 C ATOM 0 H ALA A 46 -12.465 12.285 15.100 1.00 0.00 H new ATOM 0 HA ALA A 46 -14.922 11.094 14.483 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.350 13.289 13.412 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.546 13.482 14.988 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.611 13.660 13.484 1.00 0.00 H new ATOM 671 N TYR A 47 -12.935 11.260 11.834 1.00 0.00 N ATOM 672 CA TYR A 47 -12.695 10.633 10.528 1.00 0.00 C ATOM 673 C TYR A 47 -12.695 9.097 10.590 1.00 0.00 C ATOM 674 O TYR A 47 -13.412 8.470 9.816 1.00 0.00 O ATOM 675 CB TYR A 47 -11.398 11.191 9.924 1.00 0.00 C ATOM 676 CG TYR A 47 -11.040 10.611 8.567 1.00 0.00 C ATOM 677 CD1 TYR A 47 -11.572 11.178 7.391 1.00 0.00 C ATOM 678 CD2 TYR A 47 -10.162 9.514 8.479 1.00 0.00 C ATOM 679 CE1 TYR A 47 -11.228 10.649 6.134 1.00 0.00 C ATOM 680 CE2 TYR A 47 -9.822 8.974 7.225 1.00 0.00 C ATOM 681 CZ TYR A 47 -10.361 9.536 6.046 1.00 0.00 C ATOM 682 OH TYR A 47 -10.040 9.019 4.828 1.00 0.00 O ATOM 0 H TYR A 47 -12.190 11.893 12.127 1.00 0.00 H new ATOM 0 HA TYR A 47 -13.528 10.888 9.872 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -11.491 12.273 9.831 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -10.577 11.000 10.616 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -12.245 12.020 7.455 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.747 9.085 9.379 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.627 11.094 5.234 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -9.150 8.131 7.164 1.00 0.00 H new ATOM 0 HH TYR A 47 -10.244 9.676 4.130 1.00 0.00 H new ATOM 692 N HIS A 48 -11.977 8.473 11.528 1.00 0.00 N ATOM 693 CA HIS A 48 -11.979 7.008 11.673 1.00 0.00 C ATOM 694 C HIS A 48 -13.385 6.446 11.989 1.00 0.00 C ATOM 695 O HIS A 48 -13.822 5.481 11.357 1.00 0.00 O ATOM 696 CB HIS A 48 -10.953 6.592 12.740 1.00 0.00 C ATOM 697 CG HIS A 48 -9.523 6.646 12.253 1.00 0.00 C ATOM 698 ND1 HIS A 48 -8.685 7.737 12.276 1.00 0.00 N ATOM 699 CD2 HIS A 48 -8.812 5.614 11.702 1.00 0.00 C ATOM 700 CE1 HIS A 48 -7.504 7.376 11.747 1.00 0.00 C ATOM 701 NE2 HIS A 48 -7.530 6.083 11.377 1.00 0.00 N ATOM 0 H HIS A 48 -11.384 8.958 12.202 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.691 6.575 10.715 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -11.058 7.243 13.608 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.177 5.579 13.073 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -8.920 8.663 12.634 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.176 4.609 11.544 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.653 8.032 11.635 1.00 0.00 H new ATOM 709 N LEU A 49 -14.122 7.084 12.910 1.00 0.00 N ATOM 710 CA LEU A 49 -15.502 6.727 13.274 1.00 0.00 C ATOM 711 C LEU A 49 -16.474 6.898 12.093 1.00 0.00 C ATOM 712 O LEU A 49 -17.350 6.060 11.882 1.00 0.00 O ATOM 713 CB LEU A 49 -15.931 7.590 14.483 1.00 0.00 C ATOM 714 CG LEU A 49 -15.629 6.997 15.879 1.00 0.00 C ATOM 715 CD1 LEU A 49 -14.198 6.474 16.083 1.00 0.00 C ATOM 716 CD2 LEU A 49 -15.921 8.065 16.944 1.00 0.00 C ATOM 0 H LEU A 49 -13.766 7.882 13.436 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.536 5.671 13.543 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -15.437 8.559 14.407 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -17.003 7.773 14.412 1.00 0.00 H new ATOM 0 HG LEU A 49 -16.274 6.123 15.970 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -14.095 6.081 17.094 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -13.994 5.681 15.363 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -13.489 7.288 15.936 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -15.712 7.659 17.934 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -15.290 8.936 16.768 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -16.969 8.359 16.887 1.00 0.00 H new ATOM 728 N ILE A 50 -16.325 7.968 11.308 1.00 0.00 N ATOM 729 CA ILE A 50 -17.194 8.275 10.154 1.00 0.00 C ATOM 730 C ILE A 50 -16.852 7.411 8.931 1.00 0.00 C ATOM 731 O ILE A 50 -17.764 7.032 8.201 1.00 0.00 O ATOM 732 CB ILE A 50 -17.206 9.805 9.914 1.00 0.00 C ATOM 733 CG1 ILE A 50 -18.046 10.430 11.059 1.00 0.00 C ATOM 734 CG2 ILE A 50 -17.777 10.202 8.540 1.00 0.00 C ATOM 735 CD1 ILE A 50 -17.957 11.950 11.181 1.00 0.00 C ATOM 0 H ILE A 50 -15.589 8.659 11.453 1.00 0.00 H new ATOM 0 HA ILE A 50 -18.225 7.996 10.372 1.00 0.00 H new ATOM 0 HB ILE A 50 -16.181 10.176 9.913 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -19.090 10.155 10.913 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -17.729 9.987 12.003 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -17.756 11.287 8.437 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -17.174 9.751 7.752 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -18.805 9.849 8.457 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -18.580 12.286 12.010 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -16.922 12.240 11.364 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -18.305 12.410 10.256 1.00 0.00 H new ATOM 747 N ILE A 51 -15.590 7.021 8.730 1.00 0.00 N ATOM 748 CA ILE A 51 -15.184 6.013 7.726 1.00 0.00 C ATOM 749 C ILE A 51 -15.825 4.657 8.069 1.00 0.00 C ATOM 750 O ILE A 51 -16.414 4.031 7.189 1.00 0.00 O ATOM 751 CB ILE A 51 -13.634 5.921 7.663 1.00 0.00 C ATOM 752 CG1 ILE A 51 -13.010 7.131 6.926 1.00 0.00 C ATOM 753 CG2 ILE A 51 -13.121 4.599 7.054 1.00 0.00 C ATOM 754 CD1 ILE A 51 -13.106 7.107 5.396 1.00 0.00 C ATOM 0 H ILE A 51 -14.806 7.397 9.263 1.00 0.00 H new ATOM 0 HA ILE A 51 -15.536 6.310 6.738 1.00 0.00 H new ATOM 0 HB ILE A 51 -13.306 5.941 8.702 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -13.493 8.039 7.287 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.958 7.197 7.203 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.031 4.603 7.041 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -13.474 3.761 7.655 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -13.496 4.498 6.035 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -12.637 8.002 4.988 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.596 6.223 5.013 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -14.154 7.078 5.098 1.00 0.00 H new ATOM 766 N ASP A 52 -15.769 4.224 9.332 1.00 0.00 N ATOM 767 CA ASP A 52 -16.412 2.982 9.787 1.00 0.00 C ATOM 768 C ASP A 52 -17.937 3.026 9.611 1.00 0.00 C ATOM 769 O ASP A 52 -18.529 2.060 9.121 1.00 0.00 O ATOM 770 CB ASP A 52 -16.051 2.718 11.256 1.00 0.00 C ATOM 771 CG ASP A 52 -16.573 1.349 11.725 1.00 0.00 C ATOM 772 OD1 ASP A 52 -15.980 0.315 11.329 1.00 0.00 O ATOM 773 OD2 ASP A 52 -17.558 1.313 12.500 1.00 0.00 O ATOM 0 H ASP A 52 -15.276 4.724 10.072 1.00 0.00 H new ATOM 0 HA ASP A 52 -16.039 2.166 9.167 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -14.969 2.758 11.379 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -16.472 3.504 11.883 1.00 0.00 H new ATOM 778 N ASN A 53 -18.572 4.158 9.940 1.00 0.00 N ATOM 779 CA ASN A 53 -19.993 4.377 9.679 1.00 0.00 C ATOM 780 C ASN A 53 -20.297 4.252 8.176 1.00 0.00 C ATOM 781 O ASN A 53 -21.067 3.382 7.778 1.00 0.00 O ATOM 782 CB ASN A 53 -20.442 5.733 10.248 1.00 0.00 C ATOM 783 CG ASN A 53 -21.960 5.851 10.188 1.00 0.00 C ATOM 784 OD1 ASN A 53 -22.532 6.243 9.178 1.00 0.00 O ATOM 785 ND2 ASN A 53 -22.650 5.478 11.248 1.00 0.00 N ATOM 0 H ASN A 53 -18.111 4.946 10.395 1.00 0.00 H new ATOM 0 HA ASN A 53 -20.567 3.603 10.188 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -20.102 5.834 11.279 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -19.984 6.543 9.681 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -23.669 5.514 11.232 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -22.164 5.153 12.084 1.00 0.00 H new ATOM 792 N ARG A 54 -19.626 5.050 7.334 1.00 0.00 N ATOM 793 CA ARG A 54 -19.743 5.057 5.867 1.00 0.00 C ATOM 794 C ARG A 54 -19.565 3.662 5.238 1.00 0.00 C ATOM 795 O ARG A 54 -20.283 3.314 4.300 1.00 0.00 O ATOM 796 CB ARG A 54 -18.702 6.071 5.353 1.00 0.00 C ATOM 797 CG ARG A 54 -18.565 6.210 3.833 1.00 0.00 C ATOM 798 CD ARG A 54 -17.518 7.290 3.535 1.00 0.00 C ATOM 799 NE ARG A 54 -17.236 7.400 2.089 1.00 0.00 N ATOM 800 CZ ARG A 54 -16.090 7.138 1.466 1.00 0.00 C ATOM 801 NH1 ARG A 54 -15.057 6.591 2.067 1.00 0.00 N ATOM 802 NH2 ARG A 54 -15.951 7.434 0.197 1.00 0.00 N ATOM 0 H ARG A 54 -18.956 5.741 7.672 1.00 0.00 H new ATOM 0 HA ARG A 54 -20.751 5.349 5.572 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -18.950 7.050 5.763 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -17.729 5.794 5.758 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -18.265 5.260 3.391 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -19.524 6.479 3.389 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -17.871 8.251 3.910 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -16.596 7.059 4.068 1.00 0.00 H new ATOM 0 HE ARG A 54 -18.008 7.713 1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -15.112 6.347 3.056 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.200 6.410 1.544 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -16.722 7.865 -0.313 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.072 7.233 -0.280 1.00 0.00 H new ATOM 816 N ARG A 55 -18.634 2.860 5.771 1.00 0.00 N ATOM 817 CA ARG A 55 -18.306 1.514 5.289 1.00 0.00 C ATOM 818 C ARG A 55 -19.296 0.433 5.770 1.00 0.00 C ATOM 819 O ARG A 55 -19.762 -0.367 4.959 1.00 0.00 O ATOM 820 CB ARG A 55 -16.859 1.198 5.713 1.00 0.00 C ATOM 821 CG ARG A 55 -16.342 -0.113 5.112 1.00 0.00 C ATOM 822 CD ARG A 55 -14.894 -0.383 5.533 1.00 0.00 C ATOM 823 NE ARG A 55 -14.415 -1.676 5.013 1.00 0.00 N ATOM 824 CZ ARG A 55 -13.928 -1.928 3.801 1.00 0.00 C ATOM 825 NH1 ARG A 55 -13.819 -0.993 2.879 1.00 0.00 N ATOM 826 NH2 ARG A 55 -13.538 -3.147 3.498 1.00 0.00 N ATOM 0 H ARG A 55 -18.071 3.140 6.575 1.00 0.00 H new ATOM 0 HA ARG A 55 -18.394 1.500 4.203 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -16.207 2.016 5.406 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.807 1.140 6.800 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -16.977 -0.939 5.434 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.405 -0.067 4.025 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.252 0.418 5.167 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.823 -0.378 6.621 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.462 -2.467 5.655 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -14.113 -0.038 3.084 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -13.441 -1.224 1.960 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.610 -3.892 4.191 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.164 -3.347 2.570 1.00 0.00 H new