USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=9 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 -82:sc= 1.25 USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 168:sc= 1.18 (180deg=1.07) USER MOD Single : A 20 CYS SG : rot 44:sc= 0.657 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot 78:sc= 0.248 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.0183 X(o=-0.018,f=0) USER MOD Single : A 33 SER OG : rot -160:sc= 1.12 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) USER MOD Single : A 47 TYR OH : rot 21:sc= 0.0172 USER MOD Single : A 48 HIS : no HE2:sc= 0.462 K(o=0.46,f=-2.6!) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 161 N ASP A 12 -10.851 10.191 2.047 1.00 0.00 N ATOM 162 CA ASP A 12 -12.156 10.141 1.374 1.00 0.00 C ATOM 163 C ASP A 12 -12.804 11.527 1.465 1.00 0.00 C ATOM 164 O ASP A 12 -13.149 11.989 2.559 1.00 0.00 O ATOM 165 CB ASP A 12 -13.064 9.079 2.014 1.00 0.00 C ATOM 166 CG ASP A 12 -14.185 8.577 1.098 1.00 0.00 C ATOM 167 OD1 ASP A 12 -14.809 9.399 0.391 1.00 0.00 O ATOM 168 OD2 ASP A 12 -14.496 7.363 1.185 1.00 0.00 O ATOM 0 HA ASP A 12 -12.016 9.864 0.329 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.452 8.230 2.319 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -13.508 9.494 2.919 1.00 0.00 H new ATOM 173 N ASP A 13 -12.979 12.195 0.324 1.00 0.00 N ATOM 174 CA ASP A 13 -13.599 13.519 0.284 1.00 0.00 C ATOM 175 C ASP A 13 -15.035 13.495 0.825 1.00 0.00 C ATOM 176 O ASP A 13 -15.465 14.471 1.430 1.00 0.00 O ATOM 177 CB ASP A 13 -13.530 14.117 -1.130 1.00 0.00 C ATOM 178 CG ASP A 13 -14.541 13.510 -2.118 1.00 0.00 C ATOM 179 OD1 ASP A 13 -14.265 12.420 -2.673 1.00 0.00 O ATOM 180 OD2 ASP A 13 -15.593 14.153 -2.353 1.00 0.00 O ATOM 0 H ASP A 13 -12.698 11.838 -0.589 1.00 0.00 H new ATOM 0 HA ASP A 13 -13.027 14.170 0.945 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -13.700 15.192 -1.067 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -12.524 13.976 -1.524 1.00 0.00 H new ATOM 185 N GLU A 14 -15.747 12.368 0.697 1.00 0.00 N ATOM 186 CA GLU A 14 -17.101 12.230 1.235 1.00 0.00 C ATOM 187 C GLU A 14 -17.106 12.074 2.761 1.00 0.00 C ATOM 188 O GLU A 14 -17.948 12.674 3.433 1.00 0.00 O ATOM 189 CB GLU A 14 -17.847 11.098 0.517 1.00 0.00 C ATOM 190 CG GLU A 14 -19.336 11.054 0.881 1.00 0.00 C ATOM 191 CD GLU A 14 -20.074 10.003 0.044 1.00 0.00 C ATOM 192 OE1 GLU A 14 -20.078 8.813 0.445 1.00 0.00 O ATOM 193 OE2 GLU A 14 -20.646 10.356 -1.016 1.00 0.00 O ATOM 0 H GLU A 14 -15.402 11.534 0.221 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.642 13.155 1.037 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -17.743 11.225 -0.561 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -17.385 10.144 0.772 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -19.449 10.825 1.941 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -19.783 12.034 0.717 1.00 0.00 H new ATOM 200 N ALA A 15 -16.127 11.361 3.338 1.00 0.00 N ATOM 201 CA ALA A 15 -15.949 11.354 4.790 1.00 0.00 C ATOM 202 C ALA A 15 -15.543 12.744 5.295 1.00 0.00 C ATOM 203 O ALA A 15 -16.149 13.224 6.243 1.00 0.00 O ATOM 204 CB ALA A 15 -14.935 10.284 5.201 1.00 0.00 C ATOM 0 H ALA A 15 -15.456 10.789 2.825 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.902 11.103 5.257 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.815 10.293 6.284 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.291 9.304 4.884 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.975 10.492 4.728 1.00 0.00 H new ATOM 210 N VAL A 16 -14.596 13.430 4.643 1.00 0.00 N ATOM 211 CA VAL A 16 -14.206 14.810 5.019 1.00 0.00 C ATOM 212 C VAL A 16 -15.414 15.771 4.985 1.00 0.00 C ATOM 213 O VAL A 16 -15.626 16.520 5.937 1.00 0.00 O ATOM 214 CB VAL A 16 -13.050 15.336 4.136 1.00 0.00 C ATOM 215 CG1 VAL A 16 -12.741 16.819 4.390 1.00 0.00 C ATOM 216 CG2 VAL A 16 -11.758 14.542 4.394 1.00 0.00 C ATOM 0 H VAL A 16 -14.079 13.056 3.847 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.844 14.772 6.046 1.00 0.00 H new ATOM 0 HB VAL A 16 -13.385 15.211 3.106 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -11.922 17.136 3.744 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -13.626 17.417 4.174 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -12.455 16.958 5.433 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.960 14.930 3.762 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.472 14.642 5.441 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.925 13.490 4.162 1.00 0.00 H new ATOM 226 N LYS A 17 -16.259 15.699 3.947 1.00 0.00 N ATOM 227 CA LYS A 17 -17.514 16.461 3.851 1.00 0.00 C ATOM 228 C LYS A 17 -18.516 16.082 4.956 1.00 0.00 C ATOM 229 O LYS A 17 -19.121 16.971 5.555 1.00 0.00 O ATOM 230 CB LYS A 17 -18.124 16.246 2.450 1.00 0.00 C ATOM 231 CG LYS A 17 -17.363 17.022 1.365 1.00 0.00 C ATOM 232 CD LYS A 17 -17.720 16.507 -0.037 1.00 0.00 C ATOM 233 CE LYS A 17 -16.893 17.246 -1.099 1.00 0.00 C ATOM 234 NZ LYS A 17 -17.018 16.608 -2.436 1.00 0.00 N ATOM 0 H LYS A 17 -16.088 15.101 3.138 1.00 0.00 H new ATOM 0 HA LYS A 17 -17.288 17.517 3.997 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -18.114 15.183 2.210 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -19.167 16.561 2.457 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -17.602 18.083 1.438 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -16.290 16.925 1.529 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -17.530 15.435 -0.098 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -18.783 16.654 -0.227 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -17.222 18.284 -1.159 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -15.845 17.260 -0.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -16.619 17.239 -3.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -16.501 15.706 -2.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -18.022 16.432 -2.644 1.00 0.00 H new ATOM 248 N GLU A 18 -18.646 14.796 5.298 1.00 0.00 N ATOM 249 CA GLU A 18 -19.491 14.364 6.419 1.00 0.00 C ATOM 250 C GLU A 18 -18.913 14.793 7.781 1.00 0.00 C ATOM 251 O GLU A 18 -19.670 15.292 8.602 1.00 0.00 O ATOM 252 CB GLU A 18 -19.774 12.856 6.328 1.00 0.00 C ATOM 253 CG GLU A 18 -20.805 12.415 7.382 1.00 0.00 C ATOM 254 CD GLU A 18 -21.306 10.973 7.188 1.00 0.00 C ATOM 255 OE1 GLU A 18 -21.545 10.544 6.034 1.00 0.00 O ATOM 256 OE2 GLU A 18 -21.521 10.272 8.207 1.00 0.00 O ATOM 0 H GLU A 18 -18.175 14.032 4.813 1.00 0.00 H new ATOM 0 HA GLU A 18 -20.450 14.875 6.342 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -20.143 12.613 5.332 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -18.847 12.301 6.469 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -20.361 12.506 8.373 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -21.657 13.094 7.351 1.00 0.00 H new ATOM 263 N VAL A 19 -17.595 14.716 8.012 1.00 0.00 N ATOM 264 CA VAL A 19 -16.937 15.218 9.241 1.00 0.00 C ATOM 265 C VAL A 19 -17.212 16.718 9.436 1.00 0.00 C ATOM 266 O VAL A 19 -17.520 17.144 10.547 1.00 0.00 O ATOM 267 CB VAL A 19 -15.409 14.963 9.238 1.00 0.00 C ATOM 268 CG1 VAL A 19 -14.738 15.521 10.507 1.00 0.00 C ATOM 269 CG2 VAL A 19 -15.008 13.481 9.143 1.00 0.00 C ATOM 0 H VAL A 19 -16.943 14.300 7.347 1.00 0.00 H new ATOM 0 HA VAL A 19 -17.366 14.660 10.073 1.00 0.00 H new ATOM 0 HB VAL A 19 -15.068 15.477 8.339 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.667 15.323 10.469 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -14.907 16.596 10.565 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -15.165 15.039 11.386 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -13.921 13.397 9.147 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -15.417 12.938 9.995 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.401 13.056 8.219 1.00 0.00 H new ATOM 279 N CYS A 20 -17.175 17.516 8.358 1.00 0.00 N ATOM 280 CA CYS A 20 -17.540 18.936 8.397 1.00 0.00 C ATOM 281 C CYS A 20 -18.981 19.178 8.923 1.00 0.00 C ATOM 282 O CYS A 20 -19.222 20.149 9.642 1.00 0.00 O ATOM 283 CB CYS A 20 -17.303 19.498 6.983 1.00 0.00 C ATOM 284 SG CYS A 20 -17.673 21.272 6.911 1.00 0.00 S ATOM 0 H CYS A 20 -16.890 17.192 7.434 1.00 0.00 H new ATOM 0 HA CYS A 20 -16.917 19.467 9.116 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -16.267 19.328 6.690 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -17.928 18.964 6.267 1.00 0.00 H new ATOM 0 HG CYS A 20 -17.171 21.863 7.955 1.00 0.00 H new ATOM 290 N GLU A 21 -19.922 18.272 8.632 1.00 0.00 N ATOM 291 CA GLU A 21 -21.317 18.354 9.086 1.00 0.00 C ATOM 292 C GLU A 21 -21.512 17.737 10.489 1.00 0.00 C ATOM 293 O GLU A 21 -21.982 18.413 11.405 1.00 0.00 O ATOM 294 CB GLU A 21 -22.226 17.681 8.043 1.00 0.00 C ATOM 295 CG GLU A 21 -23.716 17.867 8.357 1.00 0.00 C ATOM 296 CD GLU A 21 -24.592 17.298 7.232 1.00 0.00 C ATOM 297 OE1 GLU A 21 -24.953 16.097 7.286 1.00 0.00 O ATOM 298 OE2 GLU A 21 -24.942 18.051 6.292 1.00 0.00 O ATOM 0 H GLU A 21 -19.733 17.446 8.064 1.00 0.00 H new ATOM 0 HA GLU A 21 -21.591 19.405 9.179 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -22.011 18.094 7.058 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -21.997 16.616 7.999 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -23.958 17.371 9.297 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -23.933 18.927 8.491 1.00 0.00 H new ATOM 305 N LYS A 22 -21.125 16.469 10.681 1.00 0.00 N ATOM 306 CA LYS A 22 -21.286 15.700 11.927 1.00 0.00 C ATOM 307 C LYS A 22 -20.520 16.331 13.106 1.00 0.00 C ATOM 308 O LYS A 22 -21.049 16.436 14.214 1.00 0.00 O ATOM 309 CB LYS A 22 -20.781 14.266 11.639 1.00 0.00 C ATOM 310 CG LYS A 22 -20.903 13.263 12.807 1.00 0.00 C ATOM 311 CD LYS A 22 -22.324 12.723 13.008 1.00 0.00 C ATOM 312 CE LYS A 22 -22.386 11.858 14.277 1.00 0.00 C ATOM 313 NZ LYS A 22 -23.758 11.336 14.527 1.00 0.00 N ATOM 0 H LYS A 22 -20.673 15.927 9.944 1.00 0.00 H new ATOM 0 HA LYS A 22 -22.334 15.695 12.227 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -21.334 13.871 10.787 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -19.734 14.323 11.342 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -20.228 12.426 12.628 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -20.574 13.747 13.726 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -23.028 13.551 13.088 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -22.623 12.133 12.142 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -21.692 11.023 14.181 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -22.060 12.447 15.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -23.757 10.758 15.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -24.417 12.132 14.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -24.060 10.753 13.721 1.00 0.00 H new ATOM 327 N PHE A 23 -19.266 16.730 12.858 1.00 0.00 N ATOM 328 CA PHE A 23 -18.315 17.218 13.864 1.00 0.00 C ATOM 329 C PHE A 23 -18.228 18.755 13.958 1.00 0.00 C ATOM 330 O PHE A 23 -17.610 19.272 14.889 1.00 0.00 O ATOM 331 CB PHE A 23 -16.944 16.581 13.558 1.00 0.00 C ATOM 332 CG PHE A 23 -16.171 16.169 14.790 1.00 0.00 C ATOM 333 CD1 PHE A 23 -16.693 15.160 15.621 1.00 0.00 C ATOM 334 CD2 PHE A 23 -14.925 16.752 15.090 1.00 0.00 C ATOM 335 CE1 PHE A 23 -15.980 14.741 16.755 1.00 0.00 C ATOM 336 CE2 PHE A 23 -14.204 16.324 16.218 1.00 0.00 C ATOM 337 CZ PHE A 23 -14.733 15.320 17.053 1.00 0.00 C ATOM 0 H PHE A 23 -18.872 16.721 11.917 1.00 0.00 H new ATOM 0 HA PHE A 23 -18.671 16.917 14.849 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -17.094 15.706 12.926 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -16.345 17.289 12.985 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.645 14.707 15.385 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.524 17.527 14.454 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.388 13.975 17.398 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.244 16.765 16.445 1.00 0.00 H new ATOM 0 HZ PHE A 23 -14.181 14.995 17.922 1.00 0.00 H new ATOM 347 N GLU A 24 -18.841 19.480 13.010 1.00 0.00 N ATOM 348 CA GLU A 24 -19.031 20.944 13.019 1.00 0.00 C ATOM 349 C GLU A 24 -17.717 21.753 12.888 1.00 0.00 C ATOM 350 O GLU A 24 -17.622 22.905 13.329 1.00 0.00 O ATOM 351 CB GLU A 24 -19.892 21.400 14.220 1.00 0.00 C ATOM 352 CG GLU A 24 -21.258 20.704 14.282 1.00 0.00 C ATOM 353 CD GLU A 24 -22.101 21.270 15.433 1.00 0.00 C ATOM 354 OE1 GLU A 24 -22.023 20.743 16.569 1.00 0.00 O ATOM 355 OE2 GLU A 24 -22.857 22.246 15.211 1.00 0.00 O ATOM 0 H GLU A 24 -19.237 19.045 12.177 1.00 0.00 H new ATOM 0 HA GLU A 24 -19.588 21.175 12.111 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -19.349 21.203 15.144 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -20.043 22.478 14.162 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -21.785 20.840 13.337 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -21.120 19.631 14.418 1.00 0.00 H new ATOM 362 N CYS A 25 -16.697 21.149 12.268 1.00 0.00 N ATOM 363 CA CYS A 25 -15.402 21.761 11.935 1.00 0.00 C ATOM 364 C CYS A 25 -15.316 22.134 10.441 1.00 0.00 C ATOM 365 O CYS A 25 -16.225 21.833 9.663 1.00 0.00 O ATOM 366 CB CYS A 25 -14.294 20.774 12.347 1.00 0.00 C ATOM 367 SG CYS A 25 -14.277 19.332 11.236 1.00 0.00 S ATOM 0 H CYS A 25 -16.753 20.175 11.970 1.00 0.00 H new ATOM 0 HA CYS A 25 -15.281 22.697 12.480 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -13.325 21.273 12.319 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -14.454 20.447 13.374 1.00 0.00 H new ATOM 0 HG CYS A 25 -13.703 19.655 10.115 1.00 0.00 H new ATOM 373 N THR A 26 -14.208 22.753 10.020 1.00 0.00 N ATOM 374 CA THR A 26 -13.886 22.973 8.593 1.00 0.00 C ATOM 375 C THR A 26 -13.262 21.712 7.995 1.00 0.00 C ATOM 376 O THR A 26 -12.725 20.876 8.723 1.00 0.00 O ATOM 377 CB THR A 26 -12.970 24.188 8.399 1.00 0.00 C ATOM 378 OG1 THR A 26 -11.748 23.975 9.054 1.00 0.00 O ATOM 379 CG2 THR A 26 -13.589 25.483 8.931 1.00 0.00 C ATOM 0 H THR A 26 -13.501 23.120 10.657 1.00 0.00 H new ATOM 0 HA THR A 26 -14.816 23.187 8.066 1.00 0.00 H new ATOM 0 HB THR A 26 -12.821 24.300 7.325 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.847 24.183 10.007 1.00 0.00 H new ATOM 0 HG21 THR A 26 -12.898 26.310 8.768 1.00 0.00 H new ATOM 0 HG22 THR A 26 -14.524 25.682 8.407 1.00 0.00 H new ATOM 0 HG23 THR A 26 -13.787 25.380 9.998 1.00 0.00 H new ATOM 387 N GLU A 27 -13.304 21.573 6.668 1.00 0.00 N ATOM 388 CA GLU A 27 -12.722 20.419 5.961 1.00 0.00 C ATOM 389 C GLU A 27 -11.197 20.356 6.165 1.00 0.00 C ATOM 390 O GLU A 27 -10.641 19.303 6.480 1.00 0.00 O ATOM 391 CB GLU A 27 -13.045 20.504 4.460 1.00 0.00 C ATOM 392 CG GLU A 27 -14.542 20.339 4.156 1.00 0.00 C ATOM 393 CD GLU A 27 -14.801 20.503 2.651 1.00 0.00 C ATOM 394 OE1 GLU A 27 -14.589 19.532 1.886 1.00 0.00 O ATOM 395 OE2 GLU A 27 -15.217 21.607 2.224 1.00 0.00 O ATOM 0 H GLU A 27 -13.742 22.255 6.049 1.00 0.00 H new ATOM 0 HA GLU A 27 -13.160 19.511 6.375 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -12.706 21.466 4.075 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -12.485 19.733 3.930 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.881 19.357 4.485 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -15.117 21.078 4.714 1.00 0.00 H new ATOM 402 N SER A 28 -10.511 21.495 6.060 1.00 0.00 N ATOM 403 CA SER A 28 -9.049 21.586 6.203 1.00 0.00 C ATOM 404 C SER A 28 -8.550 21.186 7.603 1.00 0.00 C ATOM 405 O SER A 28 -7.438 20.670 7.723 1.00 0.00 O ATOM 406 CB SER A 28 -8.577 23.002 5.840 1.00 0.00 C ATOM 407 OG SER A 28 -9.265 23.997 6.584 1.00 0.00 O ATOM 0 H SER A 28 -10.956 22.393 5.871 1.00 0.00 H new ATOM 0 HA SER A 28 -8.614 20.865 5.511 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.506 23.086 6.025 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.731 23.174 4.775 1.00 0.00 H new ATOM 0 HG SER A 28 -8.936 24.884 6.327 1.00 0.00 H new ATOM 413 N GLU A 29 -9.371 21.330 8.653 1.00 0.00 N ATOM 414 CA GLU A 29 -9.059 20.810 9.993 1.00 0.00 C ATOM 415 C GLU A 29 -9.033 19.270 10.018 1.00 0.00 C ATOM 416 O GLU A 29 -8.214 18.683 10.727 1.00 0.00 O ATOM 417 CB GLU A 29 -10.070 21.345 11.018 1.00 0.00 C ATOM 418 CG GLU A 29 -9.803 22.805 11.397 1.00 0.00 C ATOM 419 CD GLU A 29 -10.966 23.372 12.223 1.00 0.00 C ATOM 420 OE1 GLU A 29 -12.046 23.628 11.636 1.00 0.00 O ATOM 421 OE2 GLU A 29 -10.800 23.573 13.448 1.00 0.00 O ATOM 0 H GLU A 29 -10.269 21.810 8.598 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.061 21.158 10.259 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.077 21.257 10.610 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.034 20.727 11.915 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.877 22.874 11.968 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.667 23.401 10.495 1.00 0.00 H new ATOM 428 N VAL A 30 -9.874 18.603 9.219 1.00 0.00 N ATOM 429 CA VAL A 30 -9.896 17.132 9.117 1.00 0.00 C ATOM 430 C VAL A 30 -8.613 16.631 8.449 1.00 0.00 C ATOM 431 O VAL A 30 -7.971 15.710 8.951 1.00 0.00 O ATOM 432 CB VAL A 30 -11.119 16.613 8.329 1.00 0.00 C ATOM 433 CG1 VAL A 30 -11.288 15.099 8.524 1.00 0.00 C ATOM 434 CG2 VAL A 30 -12.416 17.314 8.760 1.00 0.00 C ATOM 0 H VAL A 30 -10.561 19.065 8.623 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.967 16.745 10.133 1.00 0.00 H new ATOM 0 HB VAL A 30 -10.933 16.834 7.278 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.155 14.754 7.961 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.396 14.584 8.168 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -11.434 14.882 9.582 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.252 16.920 8.182 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.592 17.134 9.821 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.326 18.386 8.584 1.00 0.00 H new ATOM 444 N MET A 31 -8.211 17.289 7.354 1.00 0.00 N ATOM 445 CA MET A 31 -6.939 17.031 6.669 1.00 0.00 C ATOM 446 C MET A 31 -5.728 17.300 7.572 1.00 0.00 C ATOM 447 O MET A 31 -4.832 16.465 7.637 1.00 0.00 O ATOM 448 CB MET A 31 -6.870 17.881 5.390 1.00 0.00 C ATOM 449 CG MET A 31 -7.874 17.395 4.342 1.00 0.00 C ATOM 450 SD MET A 31 -7.870 18.371 2.817 1.00 0.00 S ATOM 451 CE MET A 31 -9.028 17.362 1.851 1.00 0.00 C ATOM 0 H MET A 31 -8.766 18.023 6.915 1.00 0.00 H new ATOM 0 HA MET A 31 -6.901 15.973 6.408 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.072 18.924 5.633 1.00 0.00 H new ATOM 0 HB3 MET A 31 -5.862 17.839 4.977 1.00 0.00 H new ATOM 0 HG2 MET A 31 -7.655 16.356 4.097 1.00 0.00 H new ATOM 0 HG3 MET A 31 -8.875 17.417 4.774 1.00 0.00 H new ATOM 0 HE1 MET A 31 -9.160 17.805 0.864 1.00 0.00 H new ATOM 0 HE2 MET A 31 -8.631 16.352 1.746 1.00 0.00 H new ATOM 0 HE3 MET A 31 -9.990 17.322 2.362 1.00 0.00 H new ATOM 461 N ASN A 32 -5.715 18.412 8.317 1.00 0.00 N ATOM 462 CA ASN A 32 -4.608 18.795 9.202 1.00 0.00 C ATOM 463 C ASN A 32 -4.199 17.654 10.151 1.00 0.00 C ATOM 464 O ASN A 32 -3.063 17.184 10.101 1.00 0.00 O ATOM 465 CB ASN A 32 -4.996 20.075 9.962 1.00 0.00 C ATOM 466 CG ASN A 32 -3.904 20.552 10.914 1.00 0.00 C ATOM 467 OD1 ASN A 32 -3.020 21.313 10.539 1.00 0.00 O ATOM 468 ND2 ASN A 32 -3.936 20.128 12.168 1.00 0.00 N ATOM 0 H ASN A 32 -6.485 19.081 8.322 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.725 18.998 8.596 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.216 20.865 9.244 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.910 19.893 10.527 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.222 20.435 12.828 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.675 19.495 12.473 1.00 0.00 H new ATOM 475 N SER A 33 -5.118 17.144 10.979 1.00 0.00 N ATOM 476 CA SER A 33 -4.766 16.102 11.962 1.00 0.00 C ATOM 477 C SER A 33 -4.388 14.743 11.342 1.00 0.00 C ATOM 478 O SER A 33 -3.767 13.920 12.014 1.00 0.00 O ATOM 479 CB SER A 33 -5.888 15.909 12.984 1.00 0.00 C ATOM 480 OG SER A 33 -6.099 17.111 13.704 1.00 0.00 O ATOM 0 H SER A 33 -6.098 17.428 10.992 1.00 0.00 H new ATOM 0 HA SER A 33 -3.869 16.474 12.457 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.806 15.613 12.477 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.630 15.104 13.672 1.00 0.00 H new ATOM 0 HG SER A 33 -6.569 16.913 14.541 1.00 0.00 H new ATOM 486 N LEU A 34 -4.717 14.509 10.066 1.00 0.00 N ATOM 487 CA LEU A 34 -4.294 13.325 9.320 1.00 0.00 C ATOM 488 C LEU A 34 -2.919 13.516 8.653 1.00 0.00 C ATOM 489 O LEU A 34 -2.193 12.536 8.477 1.00 0.00 O ATOM 490 CB LEU A 34 -5.387 12.992 8.287 1.00 0.00 C ATOM 491 CG LEU A 34 -6.719 12.519 8.911 1.00 0.00 C ATOM 492 CD1 LEU A 34 -7.811 12.501 7.836 1.00 0.00 C ATOM 493 CD2 LEU A 34 -6.604 11.118 9.534 1.00 0.00 C ATOM 0 H LEU A 34 -5.293 15.148 9.518 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.171 12.490 10.010 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.577 13.875 7.677 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.016 12.216 7.618 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.974 13.220 9.706 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -8.750 12.167 8.277 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.937 13.504 7.429 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.523 11.819 7.036 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.565 10.829 9.960 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.317 10.400 8.765 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.848 11.130 10.319 1.00 0.00 H new ATOM 505 N TYR A 35 -2.547 14.754 8.292 1.00 0.00 N ATOM 506 CA TYR A 35 -1.357 15.053 7.475 1.00 0.00 C ATOM 507 C TYR A 35 -0.173 15.615 8.286 1.00 0.00 C ATOM 508 O TYR A 35 0.979 15.276 8.011 1.00 0.00 O ATOM 509 CB TYR A 35 -1.742 16.058 6.371 1.00 0.00 C ATOM 510 CG TYR A 35 -2.772 15.643 5.324 1.00 0.00 C ATOM 511 CD1 TYR A 35 -3.264 14.323 5.218 1.00 0.00 C ATOM 512 CD2 TYR A 35 -3.233 16.619 4.414 1.00 0.00 C ATOM 513 CE1 TYR A 35 -4.215 13.989 4.236 1.00 0.00 C ATOM 514 CE2 TYR A 35 -4.165 16.287 3.412 1.00 0.00 C ATOM 515 CZ TYR A 35 -4.657 14.967 3.319 1.00 0.00 C ATOM 516 OH TYR A 35 -5.534 14.635 2.334 1.00 0.00 O ATOM 0 H TYR A 35 -3.070 15.587 8.562 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.021 14.107 7.051 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.113 16.959 6.860 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -0.829 16.335 5.844 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.907 13.563 5.897 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -2.866 17.632 4.487 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.607 12.984 4.184 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.503 17.041 2.716 1.00 0.00 H new ATOM 0 HH TYR A 35 -5.734 15.427 1.793 1.00 0.00 H new ATOM 570 N GLN A 40 -4.584 10.122 16.365 1.00 0.00 N ATOM 571 CA GLN A 40 -5.273 9.983 17.658 1.00 0.00 C ATOM 572 C GLN A 40 -6.021 11.265 18.080 1.00 0.00 C ATOM 573 O GLN A 40 -6.767 11.249 19.062 1.00 0.00 O ATOM 574 CB GLN A 40 -4.244 9.595 18.733 1.00 0.00 C ATOM 575 CG GLN A 40 -3.597 8.221 18.479 1.00 0.00 C ATOM 576 CD GLN A 40 -2.358 8.008 19.351 1.00 0.00 C ATOM 577 OE1 GLN A 40 -2.358 7.270 20.332 1.00 0.00 O ATOM 578 NE2 GLN A 40 -1.254 8.654 19.028 1.00 0.00 N ATOM 0 HA GLN A 40 -6.028 9.204 17.549 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.464 10.356 18.773 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.731 9.586 19.708 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.324 7.434 18.681 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.321 8.138 17.428 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.243 9.270 18.215 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.412 8.538 19.591 1.00 0.00 H new ATOM 587 N ASP A 41 -5.838 12.377 17.359 1.00 0.00 N ATOM 588 CA ASP A 41 -6.555 13.640 17.565 1.00 0.00 C ATOM 589 C ASP A 41 -8.051 13.539 17.204 1.00 0.00 C ATOM 590 O ASP A 41 -8.444 12.791 16.304 1.00 0.00 O ATOM 591 CB ASP A 41 -5.869 14.739 16.744 1.00 0.00 C ATOM 592 CG ASP A 41 -6.608 16.079 16.846 1.00 0.00 C ATOM 593 OD1 ASP A 41 -6.472 16.762 17.887 1.00 0.00 O ATOM 594 OD2 ASP A 41 -7.352 16.404 15.892 1.00 0.00 O ATOM 0 H ASP A 41 -5.166 12.424 16.593 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.515 13.885 18.626 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.843 14.864 17.091 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.817 14.432 15.699 1.00 0.00 H new ATOM 599 N GLN A 42 -8.884 14.345 17.874 1.00 0.00 N ATOM 600 CA GLN A 42 -10.344 14.359 17.727 1.00 0.00 C ATOM 601 C GLN A 42 -10.817 14.467 16.266 1.00 0.00 C ATOM 602 O GLN A 42 -11.742 13.757 15.879 1.00 0.00 O ATOM 603 CB GLN A 42 -10.924 15.517 18.563 1.00 0.00 C ATOM 604 CG GLN A 42 -10.763 15.309 20.079 1.00 0.00 C ATOM 605 CD GLN A 42 -11.380 16.457 20.885 1.00 0.00 C ATOM 606 OE1 GLN A 42 -10.704 17.379 21.323 1.00 0.00 O ATOM 607 NE2 GLN A 42 -12.682 16.459 21.100 1.00 0.00 N ATOM 0 H GLN A 42 -8.549 15.027 18.555 1.00 0.00 H new ATOM 0 HA GLN A 42 -10.712 13.399 18.089 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -10.432 16.446 18.276 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -11.982 15.631 18.329 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -11.234 14.369 20.368 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -9.704 15.223 20.323 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -13.259 15.698 20.742 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -13.111 17.221 21.624 1.00 0.00 H new ATOM 616 N LEU A 43 -10.169 15.289 15.429 1.00 0.00 N ATOM 617 CA LEU A 43 -10.543 15.485 14.021 1.00 0.00 C ATOM 618 C LEU A 43 -10.228 14.253 13.157 1.00 0.00 C ATOM 619 O LEU A 43 -11.002 13.905 12.264 1.00 0.00 O ATOM 620 CB LEU A 43 -9.814 16.738 13.506 1.00 0.00 C ATOM 621 CG LEU A 43 -10.310 18.044 14.160 1.00 0.00 C ATOM 622 CD1 LEU A 43 -9.206 19.113 14.159 1.00 0.00 C ATOM 623 CD2 LEU A 43 -11.562 18.562 13.437 1.00 0.00 C ATOM 0 H LEU A 43 -9.361 15.843 15.714 1.00 0.00 H new ATOM 0 HA LEU A 43 -11.622 15.624 13.950 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.745 16.630 13.691 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -9.945 16.808 12.426 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.570 17.828 15.196 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -9.581 20.024 14.625 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -8.345 18.747 14.718 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -8.908 19.327 13.133 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.900 19.484 13.910 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -11.324 18.757 12.391 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.352 17.813 13.496 1.00 0.00 H new ATOM 635 N ALA A 44 -9.126 13.552 13.451 1.00 0.00 N ATOM 636 CA ALA A 44 -8.775 12.287 12.802 1.00 0.00 C ATOM 637 C ALA A 44 -9.619 11.110 13.329 1.00 0.00 C ATOM 638 O ALA A 44 -10.039 10.255 12.549 1.00 0.00 O ATOM 639 CB ALA A 44 -7.278 12.050 13.010 1.00 0.00 C ATOM 0 H ALA A 44 -8.448 13.851 14.152 1.00 0.00 H new ATOM 0 HA ALA A 44 -8.996 12.350 11.737 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.989 11.112 12.536 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.715 12.870 12.566 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.063 11.998 14.077 1.00 0.00 H new ATOM 645 N VAL A 45 -9.928 11.097 14.626 1.00 0.00 N ATOM 646 CA VAL A 45 -10.853 10.134 15.248 1.00 0.00 C ATOM 647 C VAL A 45 -12.273 10.288 14.674 1.00 0.00 C ATOM 648 O VAL A 45 -12.893 9.275 14.356 1.00 0.00 O ATOM 649 CB VAL A 45 -10.831 10.260 16.790 1.00 0.00 C ATOM 650 CG1 VAL A 45 -11.977 9.506 17.486 1.00 0.00 C ATOM 651 CG2 VAL A 45 -9.500 9.727 17.345 1.00 0.00 C ATOM 0 H VAL A 45 -9.538 11.765 15.291 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.515 9.127 15.005 1.00 0.00 H new ATOM 0 HB VAL A 45 -10.954 11.322 17.002 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.898 9.639 18.565 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -12.933 9.899 17.141 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -11.913 8.445 17.246 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -9.495 9.820 18.431 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.385 8.678 17.070 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -8.675 10.304 16.928 1.00 0.00 H new ATOM 661 N ALA A 46 -12.760 11.519 14.456 1.00 0.00 N ATOM 662 CA ALA A 46 -14.013 11.791 13.744 1.00 0.00 C ATOM 663 C ALA A 46 -14.005 11.196 12.326 1.00 0.00 C ATOM 664 O ALA A 46 -14.903 10.430 11.981 1.00 0.00 O ATOM 665 CB ALA A 46 -14.247 13.306 13.724 1.00 0.00 C ATOM 0 H ALA A 46 -12.286 12.364 14.775 1.00 0.00 H new ATOM 0 HA ALA A 46 -14.837 11.306 14.268 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.176 13.524 13.197 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.314 13.677 14.747 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.417 13.796 13.214 1.00 0.00 H new ATOM 671 N TYR A 47 -12.955 11.469 11.534 1.00 0.00 N ATOM 672 CA TYR A 47 -12.761 10.851 10.214 1.00 0.00 C ATOM 673 C TYR A 47 -12.794 9.315 10.284 1.00 0.00 C ATOM 674 O TYR A 47 -13.543 8.697 9.533 1.00 0.00 O ATOM 675 CB TYR A 47 -11.463 11.379 9.579 1.00 0.00 C ATOM 676 CG TYR A 47 -11.042 10.642 8.320 1.00 0.00 C ATOM 677 CD1 TYR A 47 -11.637 10.949 7.082 1.00 0.00 C ATOM 678 CD2 TYR A 47 -10.064 9.629 8.396 1.00 0.00 C ATOM 679 CE1 TYR A 47 -11.268 10.235 5.925 1.00 0.00 C ATOM 680 CE2 TYR A 47 -9.691 8.912 7.243 1.00 0.00 C ATOM 681 CZ TYR A 47 -10.304 9.201 6.006 1.00 0.00 C ATOM 682 OH TYR A 47 -9.987 8.456 4.910 1.00 0.00 O ATOM 0 H TYR A 47 -12.217 12.125 11.792 1.00 0.00 H new ATOM 0 HA TYR A 47 -13.595 11.135 9.573 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -11.591 12.435 9.343 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -10.659 11.311 10.312 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -12.377 11.733 7.019 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.599 9.402 9.344 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.721 10.477 4.975 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -8.937 8.142 7.306 1.00 0.00 H new ATOM 0 HH TYR A 47 -10.233 8.947 4.098 1.00 0.00 H new ATOM 692 N HIS A 48 -12.060 8.690 11.209 1.00 0.00 N ATOM 693 CA HIS A 48 -12.052 7.228 11.357 1.00 0.00 C ATOM 694 C HIS A 48 -13.456 6.672 11.688 1.00 0.00 C ATOM 695 O HIS A 48 -13.917 5.748 11.021 1.00 0.00 O ATOM 696 CB HIS A 48 -11.014 6.831 12.419 1.00 0.00 C ATOM 697 CG HIS A 48 -10.617 5.371 12.382 1.00 0.00 C ATOM 698 ND1 HIS A 48 -11.440 4.275 12.213 1.00 0.00 N ATOM 699 CD2 HIS A 48 -9.339 4.888 12.510 1.00 0.00 C ATOM 700 CE1 HIS A 48 -10.677 3.170 12.240 1.00 0.00 C ATOM 701 NE2 HIS A 48 -9.380 3.493 12.419 1.00 0.00 N ATOM 0 H HIS A 48 -11.458 9.177 11.873 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.769 6.781 10.404 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.122 7.442 12.285 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.414 7.063 13.406 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.452 4.300 12.089 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.451 5.485 12.656 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -11.050 2.162 12.133 1.00 0.00 H new ATOM 709 N LEU A 49 -14.159 7.264 12.664 1.00 0.00 N ATOM 710 CA LEU A 49 -15.518 6.868 13.066 1.00 0.00 C ATOM 711 C LEU A 49 -16.545 7.059 11.942 1.00 0.00 C ATOM 712 O LEU A 49 -17.477 6.271 11.822 1.00 0.00 O ATOM 713 CB LEU A 49 -15.933 7.688 14.305 1.00 0.00 C ATOM 714 CG LEU A 49 -15.220 7.298 15.617 1.00 0.00 C ATOM 715 CD1 LEU A 49 -15.448 8.390 16.671 1.00 0.00 C ATOM 716 CD2 LEU A 49 -15.733 5.951 16.155 1.00 0.00 C ATOM 0 H LEU A 49 -13.793 8.046 13.207 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.501 5.803 13.299 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -15.741 8.742 14.105 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -17.008 7.582 14.448 1.00 0.00 H new ATOM 0 HG LEU A 49 -14.155 7.198 15.407 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -14.944 8.113 17.597 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -15.046 9.336 16.308 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -16.516 8.498 16.858 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -15.210 5.706 17.080 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -16.803 6.021 16.351 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -15.549 5.171 15.417 1.00 0.00 H new ATOM 728 N ILE A 50 -16.383 8.089 11.107 1.00 0.00 N ATOM 729 CA ILE A 50 -17.259 8.367 9.953 1.00 0.00 C ATOM 730 C ILE A 50 -16.953 7.441 8.771 1.00 0.00 C ATOM 731 O ILE A 50 -17.876 7.000 8.092 1.00 0.00 O ATOM 732 CB ILE A 50 -17.189 9.877 9.637 1.00 0.00 C ATOM 733 CG1 ILE A 50 -18.015 10.602 10.728 1.00 0.00 C ATOM 734 CG2 ILE A 50 -17.696 10.232 8.231 1.00 0.00 C ATOM 735 CD1 ILE A 50 -17.784 12.109 10.791 1.00 0.00 C ATOM 0 H ILE A 50 -15.629 8.768 11.211 1.00 0.00 H new ATOM 0 HA ILE A 50 -18.297 8.138 10.193 1.00 0.00 H new ATOM 0 HB ILE A 50 -16.147 10.196 9.644 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -19.074 10.415 10.550 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -17.774 10.168 11.698 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -17.618 11.308 8.077 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -17.093 9.714 7.485 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -18.737 9.926 8.132 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -18.400 12.539 11.581 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -16.733 12.308 11.002 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -18.054 12.559 9.835 1.00 0.00 H new ATOM 747 N ILE A 51 -15.689 7.080 8.547 1.00 0.00 N ATOM 748 CA ILE A 51 -15.307 6.025 7.589 1.00 0.00 C ATOM 749 C ILE A 51 -15.926 4.688 8.022 1.00 0.00 C ATOM 750 O ILE A 51 -16.547 4.011 7.203 1.00 0.00 O ATOM 751 CB ILE A 51 -13.759 5.958 7.479 1.00 0.00 C ATOM 752 CG1 ILE A 51 -13.176 7.164 6.707 1.00 0.00 C ATOM 753 CG2 ILE A 51 -13.251 4.632 6.877 1.00 0.00 C ATOM 754 CD1 ILE A 51 -13.269 7.084 5.178 1.00 0.00 C ATOM 0 H ILE A 51 -14.895 7.508 9.023 1.00 0.00 H new ATOM 0 HA ILE A 51 -15.693 6.254 6.596 1.00 0.00 H new ATOM 0 HB ILE A 51 -13.395 6.004 8.506 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -13.691 8.066 7.037 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -12.128 7.276 6.983 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.162 4.649 6.827 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -13.573 3.801 7.504 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -13.658 4.508 5.874 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -12.831 7.981 4.739 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.727 6.206 4.826 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -14.315 7.008 4.881 1.00 0.00 H new ATOM 766 N ASP A 52 -15.830 4.334 9.308 1.00 0.00 N ATOM 767 CA ASP A 52 -16.463 3.135 9.865 1.00 0.00 C ATOM 768 C ASP A 52 -17.994 3.187 9.749 1.00 0.00 C ATOM 769 O ASP A 52 -18.603 2.208 9.322 1.00 0.00 O ATOM 770 CB ASP A 52 -16.060 2.941 11.337 1.00 0.00 C ATOM 771 CG ASP A 52 -14.570 2.644 11.566 1.00 0.00 C ATOM 772 OD1 ASP A 52 -13.977 1.835 10.809 1.00 0.00 O ATOM 773 OD2 ASP A 52 -14.017 3.168 12.562 1.00 0.00 O ATOM 0 H ASP A 52 -15.307 4.876 9.996 1.00 0.00 H new ATOM 0 HA ASP A 52 -16.109 2.287 9.279 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -16.326 3.840 11.893 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -16.647 2.123 11.754 1.00 0.00 H new ATOM 778 N ASN A 53 -18.630 4.323 10.064 1.00 0.00 N ATOM 779 CA ASN A 53 -20.071 4.507 9.888 1.00 0.00 C ATOM 780 C ASN A 53 -20.484 4.216 8.431 1.00 0.00 C ATOM 781 O ASN A 53 -21.294 3.320 8.186 1.00 0.00 O ATOM 782 CB ASN A 53 -20.500 5.915 10.343 1.00 0.00 C ATOM 783 CG ASN A 53 -22.019 6.057 10.307 1.00 0.00 C ATOM 784 OD1 ASN A 53 -22.609 6.316 9.265 1.00 0.00 O ATOM 785 ND2 ASN A 53 -22.695 5.869 11.429 1.00 0.00 N ATOM 0 H ASN A 53 -18.156 5.140 10.449 1.00 0.00 H new ATOM 0 HA ASN A 53 -20.595 3.790 10.521 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -20.137 6.102 11.354 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -20.045 6.665 9.697 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -23.713 5.939 11.429 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -22.198 5.654 12.294 1.00 0.00 H new ATOM 792 N ARG A 54 -19.860 4.902 7.465 1.00 0.00 N ATOM 793 CA ARG A 54 -20.156 4.777 6.029 1.00 0.00 C ATOM 794 C ARG A 54 -19.918 3.362 5.480 1.00 0.00 C ATOM 795 O ARG A 54 -20.801 2.785 4.844 1.00 0.00 O ATOM 796 CB ARG A 54 -19.300 5.784 5.247 1.00 0.00 C ATOM 797 CG ARG A 54 -19.740 7.241 5.457 1.00 0.00 C ATOM 798 CD ARG A 54 -18.690 8.195 4.878 1.00 0.00 C ATOM 799 NE ARG A 54 -18.630 8.084 3.404 1.00 0.00 N ATOM 800 CZ ARG A 54 -17.617 7.669 2.653 1.00 0.00 C ATOM 801 NH1 ARG A 54 -16.464 7.289 3.159 1.00 0.00 N ATOM 802 NH2 ARG A 54 -17.743 7.634 1.351 1.00 0.00 N ATOM 0 H ARG A 54 -19.119 5.574 7.663 1.00 0.00 H new ATOM 0 HA ARG A 54 -21.218 4.987 5.902 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -18.258 5.678 5.550 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -19.349 5.546 4.185 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -20.703 7.412 4.976 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -19.876 7.439 6.520 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -18.930 9.220 5.160 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -17.713 7.968 5.304 1.00 0.00 H new ATOM 0 HE ARG A 54 -19.473 8.361 2.901 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -16.320 7.306 4.169 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -15.714 6.978 2.542 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -18.618 7.925 0.915 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -16.966 7.316 0.772 1.00 0.00 H new ATOM 816 N ARG A 55 -18.716 2.817 5.706 1.00 0.00 N ATOM 817 CA ARG A 55 -18.255 1.569 5.070 1.00 0.00 C ATOM 818 C ARG A 55 -18.685 0.298 5.823 1.00 0.00 C ATOM 819 O ARG A 55 -18.964 -0.717 5.185 1.00 0.00 O ATOM 820 CB ARG A 55 -16.726 1.598 4.887 1.00 0.00 C ATOM 821 CG ARG A 55 -16.269 2.742 3.957 1.00 0.00 C ATOM 822 CD ARG A 55 -14.765 2.660 3.662 1.00 0.00 C ATOM 823 NE ARG A 55 -14.314 3.807 2.847 1.00 0.00 N ATOM 824 CZ ARG A 55 -13.052 4.107 2.547 1.00 0.00 C ATOM 825 NH1 ARG A 55 -12.046 3.366 2.966 1.00 0.00 N ATOM 826 NH2 ARG A 55 -12.777 5.167 1.816 1.00 0.00 N ATOM 0 H ARG A 55 -18.030 3.229 6.338 1.00 0.00 H new ATOM 0 HA ARG A 55 -18.742 1.522 4.096 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -16.248 1.711 5.860 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.393 0.644 4.477 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -16.827 2.697 3.022 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.498 3.702 4.419 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.209 2.636 4.599 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.545 1.730 3.138 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.037 4.426 2.480 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.224 2.539 3.535 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.089 3.620 2.721 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.532 5.763 1.477 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.809 5.393 1.589 1.00 0.00 H new