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 Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 CYS SG : rot 43:sc= 0.645 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot 81:sc= 0.0457 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00231 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 172:sc= 0 (180deg=-0.0644) USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 33 SER OG : rot -155:sc= 1.22 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.0214 X(o=-0.021,f=-0.021) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 178:sc= 0.697 USER MOD Single : A 48 HIS : no HE2:sc= 0.875 K(o=0.88,f=-2.6!) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 161 N ASP A 12 -10.397 10.162 2.147 1.00 0.00 N ATOM 162 CA ASP A 12 -11.729 10.172 1.522 1.00 0.00 C ATOM 163 C ASP A 12 -12.352 11.576 1.605 1.00 0.00 C ATOM 164 O ASP A 12 -12.733 12.055 2.680 1.00 0.00 O ATOM 165 CB ASP A 12 -12.670 9.110 2.113 1.00 0.00 C ATOM 166 CG ASP A 12 -13.769 8.700 1.120 1.00 0.00 C ATOM 167 OD1 ASP A 12 -14.313 9.587 0.427 1.00 0.00 O ATOM 168 OD2 ASP A 12 -14.108 7.493 1.059 1.00 0.00 O ATOM 0 HA ASP A 12 -11.593 9.911 0.473 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.092 8.231 2.398 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -13.129 9.498 3.022 1.00 0.00 H new ATOM 173 N ASP A 13 -12.496 12.221 0.448 1.00 0.00 N ATOM 174 CA ASP A 13 -13.159 13.519 0.309 1.00 0.00 C ATOM 175 C ASP A 13 -14.617 13.486 0.803 1.00 0.00 C ATOM 176 O ASP A 13 -15.095 14.481 1.349 1.00 0.00 O ATOM 177 CB ASP A 13 -13.095 13.942 -1.165 1.00 0.00 C ATOM 178 CG ASP A 13 -13.690 15.340 -1.396 1.00 0.00 C ATOM 179 OD1 ASP A 13 -13.033 16.339 -1.015 1.00 0.00 O ATOM 180 OD2 ASP A 13 -14.791 15.433 -1.988 1.00 0.00 O ATOM 0 H ASP A 13 -12.149 11.850 -0.436 1.00 0.00 H new ATOM 0 HA ASP A 13 -12.640 14.245 0.934 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -12.058 13.931 -1.499 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -13.633 13.215 -1.773 1.00 0.00 H new ATOM 185 N GLU A 14 -15.303 12.342 0.685 1.00 0.00 N ATOM 186 CA GLU A 14 -16.664 12.172 1.196 1.00 0.00 C ATOM 187 C GLU A 14 -16.688 12.095 2.726 1.00 0.00 C ATOM 188 O GLU A 14 -17.557 12.698 3.356 1.00 0.00 O ATOM 189 CB GLU A 14 -17.358 10.949 0.586 1.00 0.00 C ATOM 190 CG GLU A 14 -17.528 11.043 -0.939 1.00 0.00 C ATOM 191 CD GLU A 14 -18.190 9.771 -1.489 1.00 0.00 C ATOM 192 OE1 GLU A 14 -19.380 9.518 -1.191 1.00 0.00 O ATOM 193 OE2 GLU A 14 -17.508 8.963 -2.161 1.00 0.00 O ATOM 0 H GLU A 14 -14.927 11.509 0.232 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.222 13.057 0.892 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -16.781 10.056 0.826 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -18.338 10.829 1.047 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -18.135 11.913 -1.190 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -16.556 11.186 -1.410 1.00 0.00 H new ATOM 200 N ALA A 15 -15.707 11.426 3.347 1.00 0.00 N ATOM 201 CA ALA A 15 -15.574 11.429 4.801 1.00 0.00 C ATOM 202 C ALA A 15 -15.206 12.826 5.314 1.00 0.00 C ATOM 203 O ALA A 15 -15.851 13.302 6.242 1.00 0.00 O ATOM 204 CB ALA A 15 -14.559 10.372 5.234 1.00 0.00 C ATOM 0 H ALA A 15 -14.997 10.878 2.861 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.535 11.172 5.247 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.466 10.381 6.320 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.896 9.388 4.907 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.591 10.592 4.785 1.00 0.00 H new ATOM 210 N VAL A 16 -14.250 13.523 4.691 1.00 0.00 N ATOM 211 CA VAL A 16 -13.903 14.911 5.062 1.00 0.00 C ATOM 212 C VAL A 16 -15.140 15.825 4.987 1.00 0.00 C ATOM 213 O VAL A 16 -15.418 16.558 5.939 1.00 0.00 O ATOM 214 CB VAL A 16 -12.763 15.462 4.175 1.00 0.00 C ATOM 215 CG1 VAL A 16 -12.532 16.970 4.368 1.00 0.00 C ATOM 216 CG2 VAL A 16 -11.440 14.745 4.487 1.00 0.00 C ATOM 0 H VAL A 16 -13.695 13.150 3.921 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.548 14.898 6.093 1.00 0.00 H new ATOM 0 HB VAL A 16 -13.075 15.282 3.146 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -11.720 17.300 3.720 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -13.442 17.513 4.114 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -12.269 17.168 5.407 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.650 15.147 3.853 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.179 14.901 5.534 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.551 13.678 4.296 1.00 0.00 H new ATOM 226 N LYS A 17 -15.929 15.739 3.908 1.00 0.00 N ATOM 227 CA LYS A 17 -17.194 16.475 3.765 1.00 0.00 C ATOM 228 C LYS A 17 -18.227 16.085 4.838 1.00 0.00 C ATOM 229 O LYS A 17 -18.860 16.966 5.423 1.00 0.00 O ATOM 230 CB LYS A 17 -17.723 16.263 2.333 1.00 0.00 C ATOM 231 CG LYS A 17 -18.971 17.114 2.039 1.00 0.00 C ATOM 232 CD LYS A 17 -19.371 17.100 0.556 1.00 0.00 C ATOM 233 CE LYS A 17 -19.762 15.695 0.067 1.00 0.00 C ATOM 234 NZ LYS A 17 -20.241 15.719 -1.344 1.00 0.00 N ATOM 0 H LYS A 17 -15.707 15.153 3.103 1.00 0.00 H new ATOM 0 HA LYS A 17 -17.011 17.537 3.926 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -16.939 16.513 1.618 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -17.962 15.209 2.189 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -19.804 16.746 2.638 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -18.785 18.142 2.350 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -20.208 17.781 0.402 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -18.541 17.473 -0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -18.903 15.029 0.149 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -20.543 15.289 0.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -20.496 14.755 -1.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -21.075 16.336 -1.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -19.487 16.083 -1.961 1.00 0.00 H new ATOM 248 N GLU A 18 -18.357 14.794 5.162 1.00 0.00 N ATOM 249 CA GLU A 18 -19.246 14.324 6.227 1.00 0.00 C ATOM 250 C GLU A 18 -18.781 14.811 7.610 1.00 0.00 C ATOM 251 O GLU A 18 -19.596 15.348 8.350 1.00 0.00 O ATOM 252 CB GLU A 18 -19.365 12.792 6.168 1.00 0.00 C ATOM 253 CG GLU A 18 -20.423 12.213 7.120 1.00 0.00 C ATOM 254 CD GLU A 18 -21.860 12.672 6.806 1.00 0.00 C ATOM 255 OE1 GLU A 18 -22.224 12.791 5.611 1.00 0.00 O ATOM 256 OE2 GLU A 18 -22.651 12.874 7.757 1.00 0.00 O ATOM 0 H GLU A 18 -17.848 14.046 4.692 1.00 0.00 H new ATOM 0 HA GLU A 18 -20.236 14.751 6.068 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -19.607 12.495 5.148 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -18.396 12.353 6.406 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -20.381 11.125 7.076 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -20.175 12.500 8.142 1.00 0.00 H new ATOM 263 N VAL A 19 -17.490 14.706 7.949 1.00 0.00 N ATOM 264 CA VAL A 19 -16.916 15.178 9.231 1.00 0.00 C ATOM 265 C VAL A 19 -17.206 16.673 9.456 1.00 0.00 C ATOM 266 O VAL A 19 -17.554 17.066 10.568 1.00 0.00 O ATOM 267 CB VAL A 19 -15.391 14.919 9.309 1.00 0.00 C ATOM 268 CG1 VAL A 19 -14.792 15.414 10.640 1.00 0.00 C ATOM 269 CG2 VAL A 19 -15.008 13.432 9.171 1.00 0.00 C ATOM 0 H VAL A 19 -16.795 14.283 7.333 1.00 0.00 H new ATOM 0 HA VAL A 19 -17.399 14.604 10.022 1.00 0.00 H new ATOM 0 HB VAL A 19 -14.985 15.475 8.464 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.721 15.213 10.654 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -14.962 16.486 10.739 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -15.269 14.893 11.470 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -13.925 13.328 9.235 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -15.476 12.860 9.972 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.352 13.055 8.208 1.00 0.00 H new ATOM 279 N CYS A 20 -17.139 17.503 8.407 1.00 0.00 N ATOM 280 CA CYS A 20 -17.510 18.923 8.475 1.00 0.00 C ATOM 281 C CYS A 20 -18.957 19.147 8.985 1.00 0.00 C ATOM 282 O CYS A 20 -19.198 20.066 9.770 1.00 0.00 O ATOM 283 CB CYS A 20 -17.255 19.528 7.082 1.00 0.00 C ATOM 284 SG CYS A 20 -17.727 21.281 7.030 1.00 0.00 S ATOM 0 H CYS A 20 -16.824 17.207 7.483 1.00 0.00 H new ATOM 0 HA CYS A 20 -16.896 19.435 9.216 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -16.201 19.425 6.825 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -17.821 18.974 6.333 1.00 0.00 H new ATOM 0 HG CYS A 20 -17.317 21.873 8.112 1.00 0.00 H new ATOM 290 N GLU A 21 -19.904 18.279 8.612 1.00 0.00 N ATOM 291 CA GLU A 21 -21.300 18.341 9.062 1.00 0.00 C ATOM 292 C GLU A 21 -21.489 17.633 10.418 1.00 0.00 C ATOM 293 O GLU A 21 -21.968 18.226 11.385 1.00 0.00 O ATOM 294 CB GLU A 21 -22.190 17.714 7.972 1.00 0.00 C ATOM 295 CG GLU A 21 -23.695 17.881 8.232 1.00 0.00 C ATOM 296 CD GLU A 21 -24.145 19.348 8.148 1.00 0.00 C ATOM 297 OE1 GLU A 21 -24.165 19.917 7.032 1.00 0.00 O ATOM 298 OE2 GLU A 21 -24.505 19.938 9.194 1.00 0.00 O ATOM 0 H GLU A 21 -19.719 17.501 7.979 1.00 0.00 H new ATOM 0 HA GLU A 21 -21.587 19.381 9.216 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -21.944 18.165 7.011 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -21.959 16.652 7.894 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -24.254 17.290 7.506 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -23.937 17.486 9.219 1.00 0.00 H new ATOM 305 N LYS A 22 -21.081 16.364 10.508 1.00 0.00 N ATOM 306 CA LYS A 22 -21.282 15.462 11.648 1.00 0.00 C ATOM 307 C LYS A 22 -20.547 15.922 12.925 1.00 0.00 C ATOM 308 O LYS A 22 -21.112 15.871 14.018 1.00 0.00 O ATOM 309 CB LYS A 22 -20.810 14.072 11.172 1.00 0.00 C ATOM 310 CG LYS A 22 -20.997 12.899 12.154 1.00 0.00 C ATOM 311 CD LYS A 22 -22.441 12.578 12.568 1.00 0.00 C ATOM 312 CE LYS A 22 -23.365 12.366 11.357 1.00 0.00 C ATOM 313 NZ LYS A 22 -24.749 12.008 11.769 1.00 0.00 N ATOM 0 H LYS A 22 -20.574 15.913 9.747 1.00 0.00 H new ATOM 0 HA LYS A 22 -22.331 15.448 11.943 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -21.340 13.831 10.250 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -19.751 14.140 10.922 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -20.564 12.005 11.705 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -20.423 13.113 13.055 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -22.448 11.681 13.188 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -22.830 13.392 13.180 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -23.389 13.275 10.756 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -22.959 11.576 10.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -25.339 11.874 10.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -24.730 11.127 12.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -25.147 12.773 12.351 1.00 0.00 H new ATOM 327 N PHE A 23 -19.297 16.382 12.777 1.00 0.00 N ATOM 328 CA PHE A 23 -18.430 16.862 13.863 1.00 0.00 C ATOM 329 C PHE A 23 -18.411 18.400 14.021 1.00 0.00 C ATOM 330 O PHE A 23 -17.851 18.904 14.997 1.00 0.00 O ATOM 331 CB PHE A 23 -17.019 16.293 13.620 1.00 0.00 C ATOM 332 CG PHE A 23 -16.204 16.100 14.881 1.00 0.00 C ATOM 333 CD1 PHE A 23 -16.622 15.151 15.834 1.00 0.00 C ATOM 334 CD2 PHE A 23 -15.027 16.843 15.103 1.00 0.00 C ATOM 335 CE1 PHE A 23 -15.878 14.953 17.009 1.00 0.00 C ATOM 336 CE2 PHE A 23 -14.279 16.642 16.276 1.00 0.00 C ATOM 337 CZ PHE A 23 -14.706 15.699 17.231 1.00 0.00 C ATOM 0 H PHE A 23 -18.845 16.432 11.864 1.00 0.00 H new ATOM 0 HA PHE A 23 -18.834 16.505 14.811 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -17.109 15.335 13.108 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -16.479 16.963 12.951 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.518 14.573 15.661 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.700 17.567 14.372 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.205 14.229 17.741 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.377 17.211 16.445 1.00 0.00 H new ATOM 0 HZ PHE A 23 -14.133 15.548 18.134 1.00 0.00 H new ATOM 347 N GLU A 24 -19.026 19.141 13.089 1.00 0.00 N ATOM 348 CA GLU A 24 -19.294 20.591 13.157 1.00 0.00 C ATOM 349 C GLU A 24 -18.032 21.480 13.051 1.00 0.00 C ATOM 350 O GLU A 24 -18.004 22.620 13.526 1.00 0.00 O ATOM 351 CB GLU A 24 -20.171 20.958 14.376 1.00 0.00 C ATOM 352 CG GLU A 24 -21.494 20.185 14.432 1.00 0.00 C ATOM 353 CD GLU A 24 -22.360 20.670 15.602 1.00 0.00 C ATOM 354 OE1 GLU A 24 -23.170 21.610 15.413 1.00 0.00 O ATOM 355 OE2 GLU A 24 -22.248 20.110 16.721 1.00 0.00 O ATOM 0 H GLU A 24 -19.369 18.728 12.222 1.00 0.00 H new ATOM 0 HA GLU A 24 -19.867 20.818 12.258 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -19.608 20.766 15.290 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -20.384 22.027 14.352 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -22.036 20.314 13.495 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -21.293 19.119 14.540 1.00 0.00 H new ATOM 362 N CYS A 25 -16.977 20.955 12.421 1.00 0.00 N ATOM 363 CA CYS A 25 -15.698 21.634 12.161 1.00 0.00 C ATOM 364 C CYS A 25 -15.568 22.102 10.694 1.00 0.00 C ATOM 365 O CYS A 25 -16.461 21.873 9.874 1.00 0.00 O ATOM 366 CB CYS A 25 -14.576 20.658 12.564 1.00 0.00 C ATOM 367 SG CYS A 25 -14.497 19.270 11.393 1.00 0.00 S ATOM 0 H CYS A 25 -16.989 20.001 12.060 1.00 0.00 H new ATOM 0 HA CYS A 25 -15.632 22.548 12.751 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -13.620 21.181 12.584 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -14.755 20.283 13.572 1.00 0.00 H new ATOM 0 HG CYS A 25 -13.846 19.636 10.329 1.00 0.00 H new ATOM 373 N THR A 26 -14.430 22.714 10.337 1.00 0.00 N ATOM 374 CA THR A 26 -14.061 23.020 8.940 1.00 0.00 C ATOM 375 C THR A 26 -13.347 21.822 8.315 1.00 0.00 C ATOM 376 O THR A 26 -12.691 21.049 9.013 1.00 0.00 O ATOM 377 CB THR A 26 -13.202 24.291 8.857 1.00 0.00 C ATOM 378 OG1 THR A 26 -12.097 24.162 9.721 1.00 0.00 O ATOM 379 CG2 THR A 26 -13.993 25.533 9.271 1.00 0.00 C ATOM 0 H THR A 26 -13.730 23.015 11.015 1.00 0.00 H new ATOM 0 HA THR A 26 -14.972 23.212 8.373 1.00 0.00 H new ATOM 0 HB THR A 26 -12.880 24.409 7.822 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.545 24.970 9.670 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.353 26.412 9.200 1.00 0.00 H new ATOM 0 HG22 THR A 26 -14.852 25.654 8.610 1.00 0.00 H new ATOM 0 HG23 THR A 26 -14.339 25.418 10.298 1.00 0.00 H new ATOM 387 N GLU A 27 -13.460 21.669 6.992 1.00 0.00 N ATOM 388 CA GLU A 27 -12.847 20.558 6.247 1.00 0.00 C ATOM 389 C GLU A 27 -11.322 20.547 6.417 1.00 0.00 C ATOM 390 O GLU A 27 -10.733 19.514 6.736 1.00 0.00 O ATOM 391 CB GLU A 27 -13.208 20.666 4.756 1.00 0.00 C ATOM 392 CG GLU A 27 -14.698 20.431 4.483 1.00 0.00 C ATOM 393 CD GLU A 27 -15.016 20.614 2.992 1.00 0.00 C ATOM 394 OE1 GLU A 27 -15.107 21.775 2.526 1.00 0.00 O ATOM 395 OE2 GLU A 27 -15.186 19.598 2.278 1.00 0.00 O ATOM 0 H GLU A 27 -13.983 22.316 6.401 1.00 0.00 H new ATOM 0 HA GLU A 27 -13.238 19.624 6.650 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -12.929 21.654 4.391 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -12.622 19.940 4.192 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.975 19.425 4.798 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -15.294 21.126 5.074 1.00 0.00 H new ATOM 402 N SER A 28 -10.675 21.709 6.293 1.00 0.00 N ATOM 403 CA SER A 28 -9.216 21.847 6.375 1.00 0.00 C ATOM 404 C SER A 28 -8.646 21.357 7.716 1.00 0.00 C ATOM 405 O SER A 28 -7.544 20.809 7.750 1.00 0.00 O ATOM 406 CB SER A 28 -8.823 23.319 6.160 1.00 0.00 C ATOM 407 OG SER A 28 -9.357 23.825 4.942 1.00 0.00 O ATOM 0 H SER A 28 -11.156 22.594 6.130 1.00 0.00 H new ATOM 0 HA SER A 28 -8.791 21.218 5.593 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.184 23.920 6.995 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.737 23.410 6.149 1.00 0.00 H new ATOM 0 HG SER A 28 -9.092 24.762 4.833 1.00 0.00 H new ATOM 413 N GLU A 29 -9.404 21.482 8.815 1.00 0.00 N ATOM 414 CA GLU A 29 -9.000 20.957 10.126 1.00 0.00 C ATOM 415 C GLU A 29 -9.085 19.422 10.187 1.00 0.00 C ATOM 416 O GLU A 29 -8.264 18.799 10.864 1.00 0.00 O ATOM 417 CB GLU A 29 -9.851 21.597 11.234 1.00 0.00 C ATOM 418 CG GLU A 29 -9.531 23.081 11.463 1.00 0.00 C ATOM 419 CD GLU A 29 -8.143 23.281 12.092 1.00 0.00 C ATOM 420 OE1 GLU A 29 -8.006 23.109 13.327 1.00 0.00 O ATOM 421 OE2 GLU A 29 -7.185 23.636 11.365 1.00 0.00 O ATOM 0 H GLU A 29 -10.311 21.948 8.820 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.954 21.222 10.282 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.906 21.495 10.978 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.695 21.051 12.164 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.578 23.613 10.513 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.289 23.519 12.112 1.00 0.00 H new ATOM 428 N VAL A 30 -10.006 18.796 9.440 1.00 0.00 N ATOM 429 CA VAL A 30 -10.059 17.327 9.297 1.00 0.00 C ATOM 430 C VAL A 30 -8.803 16.840 8.578 1.00 0.00 C ATOM 431 O VAL A 30 -8.120 15.933 9.054 1.00 0.00 O ATOM 432 CB VAL A 30 -11.298 16.834 8.513 1.00 0.00 C ATOM 433 CG1 VAL A 30 -11.439 15.308 8.621 1.00 0.00 C ATOM 434 CG2 VAL A 30 -12.594 17.491 9.001 1.00 0.00 C ATOM 0 H VAL A 30 -10.733 19.287 8.919 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.125 16.918 10.305 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.140 17.120 7.473 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.317 14.983 8.062 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.550 14.830 8.210 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -11.551 15.026 9.668 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.435 17.113 8.420 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.746 17.257 10.055 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.524 18.572 8.876 1.00 0.00 H new ATOM 444 N MET A 31 -8.482 17.482 7.446 1.00 0.00 N ATOM 445 CA MET A 31 -7.303 17.161 6.639 1.00 0.00 C ATOM 446 C MET A 31 -6.002 17.371 7.426 1.00 0.00 C ATOM 447 O MET A 31 -5.136 16.502 7.388 1.00 0.00 O ATOM 448 CB MET A 31 -7.307 17.991 5.347 1.00 0.00 C ATOM 449 CG MET A 31 -8.573 17.756 4.506 1.00 0.00 C ATOM 450 SD MET A 31 -8.606 18.607 2.907 1.00 0.00 S ATOM 451 CE MET A 31 -7.401 17.604 1.993 1.00 0.00 C ATOM 0 H MET A 31 -9.040 18.245 7.064 1.00 0.00 H new ATOM 0 HA MET A 31 -7.350 16.104 6.377 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.231 19.049 5.597 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.428 17.740 4.754 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.681 16.685 4.332 1.00 0.00 H new ATOM 0 HG3 MET A 31 -9.439 18.073 5.086 1.00 0.00 H new ATOM 0 HE1 MET A 31 -7.402 17.900 0.944 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.407 17.758 2.413 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.670 16.551 2.073 1.00 0.00 H new ATOM 461 N ASN A 32 -5.875 18.463 8.189 1.00 0.00 N ATOM 462 CA ASN A 32 -4.679 18.782 8.976 1.00 0.00 C ATOM 463 C ASN A 32 -4.254 17.616 9.890 1.00 0.00 C ATOM 464 O ASN A 32 -3.140 17.105 9.755 1.00 0.00 O ATOM 465 CB ASN A 32 -4.929 20.069 9.778 1.00 0.00 C ATOM 466 CG ASN A 32 -3.695 20.489 10.571 1.00 0.00 C ATOM 467 OD1 ASN A 32 -3.449 20.015 11.673 1.00 0.00 O ATOM 468 ND2 ASN A 32 -2.876 21.374 10.029 1.00 0.00 N ATOM 0 H ASN A 32 -6.613 19.161 8.278 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.847 18.944 8.291 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.215 20.872 9.098 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.765 19.916 10.460 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.036 21.664 10.529 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.084 21.766 9.111 1.00 0.00 H new ATOM 475 N SER A 33 -5.135 17.125 10.768 1.00 0.00 N ATOM 476 CA SER A 33 -4.775 16.056 11.718 1.00 0.00 C ATOM 477 C SER A 33 -4.446 14.706 11.054 1.00 0.00 C ATOM 478 O SER A 33 -3.822 13.851 11.681 1.00 0.00 O ATOM 479 CB SER A 33 -5.873 15.860 12.774 1.00 0.00 C ATOM 480 OG SER A 33 -6.082 17.052 13.513 1.00 0.00 O ATOM 0 H SER A 33 -6.100 17.446 10.844 1.00 0.00 H new ATOM 0 HA SER A 33 -3.857 16.400 12.195 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.802 15.561 12.288 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.593 15.052 13.450 1.00 0.00 H new ATOM 0 HG SER A 33 -6.459 16.831 14.390 1.00 0.00 H new ATOM 486 N LEU A 34 -4.830 14.511 9.787 1.00 0.00 N ATOM 487 CA LEU A 34 -4.541 13.314 8.995 1.00 0.00 C ATOM 488 C LEU A 34 -3.279 13.476 8.126 1.00 0.00 C ATOM 489 O LEU A 34 -2.658 12.475 7.762 1.00 0.00 O ATOM 490 CB LEU A 34 -5.783 13.016 8.133 1.00 0.00 C ATOM 491 CG LEU A 34 -7.023 12.625 8.965 1.00 0.00 C ATOM 492 CD1 LEU A 34 -8.280 12.744 8.107 1.00 0.00 C ATOM 493 CD2 LEU A 34 -6.913 11.197 9.526 1.00 0.00 C ATOM 0 H LEU A 34 -5.368 15.206 9.270 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.330 12.478 9.662 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.019 13.894 7.532 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.550 12.208 7.439 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.082 13.311 9.810 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.152 12.467 8.699 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.388 13.772 7.761 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.198 12.078 7.248 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.807 10.964 10.105 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.819 10.489 8.703 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.036 11.125 10.169 1.00 0.00 H new ATOM 505 N TYR A 35 -2.889 14.714 7.803 1.00 0.00 N ATOM 506 CA TYR A 35 -1.783 15.037 6.892 1.00 0.00 C ATOM 507 C TYR A 35 -0.494 15.459 7.623 1.00 0.00 C ATOM 508 O TYR A 35 0.607 15.099 7.200 1.00 0.00 O ATOM 509 CB TYR A 35 -2.262 16.156 5.954 1.00 0.00 C ATOM 510 CG TYR A 35 -1.310 16.476 4.814 1.00 0.00 C ATOM 511 CD1 TYR A 35 -1.339 15.698 3.641 1.00 0.00 C ATOM 512 CD2 TYR A 35 -0.407 17.554 4.921 1.00 0.00 C ATOM 513 CE1 TYR A 35 -0.473 15.998 2.572 1.00 0.00 C ATOM 514 CE2 TYR A 35 0.465 17.854 3.858 1.00 0.00 C ATOM 515 CZ TYR A 35 0.433 17.076 2.677 1.00 0.00 C ATOM 516 OH TYR A 35 1.263 17.367 1.638 1.00 0.00 O ATOM 0 H TYR A 35 -3.347 15.544 8.179 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.521 14.137 6.335 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -3.228 15.873 5.535 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.422 17.060 6.541 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.027 14.869 3.561 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.385 18.151 5.821 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.502 15.403 1.671 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.158 18.678 3.944 1.00 0.00 H new ATOM 0 HH TYR A 35 1.822 18.137 1.872 1.00 0.00 H new ATOM 570 N GLN A 40 -4.632 10.109 16.191 1.00 0.00 N ATOM 571 CA GLN A 40 -5.329 9.987 17.481 1.00 0.00 C ATOM 572 C GLN A 40 -5.956 11.316 17.956 1.00 0.00 C ATOM 573 O GLN A 40 -6.639 11.339 18.982 1.00 0.00 O ATOM 574 CB GLN A 40 -4.358 9.433 18.544 1.00 0.00 C ATOM 575 CG GLN A 40 -3.778 8.045 18.212 1.00 0.00 C ATOM 576 CD GLN A 40 -4.847 6.956 18.095 1.00 0.00 C ATOM 577 OE1 GLN A 40 -5.162 6.463 17.018 1.00 0.00 O ATOM 578 NE2 GLN A 40 -5.460 6.544 19.189 1.00 0.00 N ATOM 0 HA GLN A 40 -6.157 9.293 17.339 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.535 10.137 18.669 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.878 9.377 19.500 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.225 8.104 17.274 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.064 7.762 18.986 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -5.211 6.943 20.094 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.183 5.827 19.129 1.00 0.00 H new ATOM 587 N ASP A 41 -5.750 12.421 17.230 1.00 0.00 N ATOM 588 CA ASP A 41 -6.437 13.696 17.456 1.00 0.00 C ATOM 589 C ASP A 41 -7.947 13.601 17.156 1.00 0.00 C ATOM 590 O ASP A 41 -8.367 12.879 16.249 1.00 0.00 O ATOM 591 CB ASP A 41 -5.774 14.777 16.592 1.00 0.00 C ATOM 592 CG ASP A 41 -6.506 16.118 16.703 1.00 0.00 C ATOM 593 OD1 ASP A 41 -6.328 16.816 17.725 1.00 0.00 O ATOM 594 OD2 ASP A 41 -7.291 16.421 15.775 1.00 0.00 O ATOM 0 H ASP A 41 -5.088 12.454 16.454 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.347 13.958 18.510 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.736 14.902 16.899 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.762 14.454 15.551 1.00 0.00 H new ATOM 599 N GLN A 42 -8.762 14.371 17.886 1.00 0.00 N ATOM 600 CA GLN A 42 -10.228 14.345 17.800 1.00 0.00 C ATOM 601 C GLN A 42 -10.786 14.474 16.367 1.00 0.00 C ATOM 602 O GLN A 42 -11.723 13.760 16.019 1.00 0.00 O ATOM 603 CB GLN A 42 -10.817 15.414 18.738 1.00 0.00 C ATOM 604 CG GLN A 42 -10.459 16.878 18.410 1.00 0.00 C ATOM 605 CD GLN A 42 -11.047 17.854 19.433 1.00 0.00 C ATOM 606 OE1 GLN A 42 -12.073 18.487 19.209 1.00 0.00 O ATOM 607 NE2 GLN A 42 -10.444 18.009 20.596 1.00 0.00 N ATOM 0 H GLN A 42 -8.414 15.045 18.568 1.00 0.00 H new ATOM 0 HA GLN A 42 -10.544 13.354 18.125 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -11.903 15.317 18.730 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -10.485 15.199 19.754 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -9.375 16.989 18.384 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -10.829 17.128 17.416 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -9.589 17.491 20.800 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -10.832 18.647 21.291 1.00 0.00 H new ATOM 616 N LEU A 43 -10.186 15.310 15.511 1.00 0.00 N ATOM 617 CA LEU A 43 -10.624 15.516 14.124 1.00 0.00 C ATOM 618 C LEU A 43 -10.306 14.304 13.233 1.00 0.00 C ATOM 619 O LEU A 43 -11.110 13.930 12.382 1.00 0.00 O ATOM 620 CB LEU A 43 -9.930 16.783 13.602 1.00 0.00 C ATOM 621 CG LEU A 43 -10.492 18.083 14.217 1.00 0.00 C ATOM 622 CD1 LEU A 43 -9.394 19.149 14.335 1.00 0.00 C ATOM 623 CD2 LEU A 43 -11.666 18.609 13.383 1.00 0.00 C ATOM 0 H LEU A 43 -9.372 15.870 15.765 1.00 0.00 H new ATOM 0 HA LEU A 43 -11.707 15.633 14.096 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.863 16.719 13.816 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -10.035 16.827 12.518 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.855 17.856 15.219 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -9.813 20.056 14.771 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -8.592 18.777 14.973 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -8.996 19.372 13.345 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -12.049 19.526 13.832 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -11.327 18.816 12.368 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.457 17.860 13.356 1.00 0.00 H new ATOM 635 N ALA A 44 -9.162 13.653 13.460 1.00 0.00 N ATOM 636 CA ALA A 44 -8.803 12.399 12.794 1.00 0.00 C ATOM 637 C ALA A 44 -9.602 11.203 13.345 1.00 0.00 C ATOM 638 O ALA A 44 -10.003 10.327 12.580 1.00 0.00 O ATOM 639 CB ALA A 44 -7.293 12.188 12.944 1.00 0.00 C ATOM 0 H ALA A 44 -8.454 13.984 14.116 1.00 0.00 H new ATOM 0 HA ALA A 44 -9.060 12.466 11.737 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.005 11.258 12.454 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.762 13.021 12.483 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.036 12.135 14.002 1.00 0.00 H new ATOM 645 N VAL A 45 -9.883 11.174 14.648 1.00 0.00 N ATOM 646 CA VAL A 45 -10.745 10.161 15.282 1.00 0.00 C ATOM 647 C VAL A 45 -12.183 10.257 14.750 1.00 0.00 C ATOM 648 O VAL A 45 -12.749 9.227 14.395 1.00 0.00 O ATOM 649 CB VAL A 45 -10.682 10.262 16.826 1.00 0.00 C ATOM 650 CG1 VAL A 45 -11.773 9.442 17.534 1.00 0.00 C ATOM 651 CG2 VAL A 45 -9.313 9.770 17.323 1.00 0.00 C ATOM 0 H VAL A 45 -9.516 11.861 15.307 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.369 9.173 15.015 1.00 0.00 H new ATOM 0 HB VAL A 45 -10.842 11.312 17.070 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.672 9.557 18.613 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -12.755 9.797 17.222 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -11.667 8.390 17.270 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -9.273 9.843 18.410 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.169 8.732 17.023 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -8.525 10.386 16.889 1.00 0.00 H new ATOM 661 N ALA A 46 -12.747 11.465 14.600 1.00 0.00 N ATOM 662 CA ALA A 46 -14.032 11.693 13.928 1.00 0.00 C ATOM 663 C ALA A 46 -14.038 11.112 12.505 1.00 0.00 C ATOM 664 O ALA A 46 -14.918 10.326 12.167 1.00 0.00 O ATOM 665 CB ALA A 46 -14.323 13.200 13.925 1.00 0.00 C ATOM 0 H ALA A 46 -12.316 12.322 14.947 1.00 0.00 H new ATOM 0 HA ALA A 46 -14.821 11.174 14.472 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.275 13.386 13.429 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.372 13.563 14.952 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.528 13.723 13.393 1.00 0.00 H new ATOM 671 N TYR A 47 -13.014 11.408 11.700 1.00 0.00 N ATOM 672 CA TYR A 47 -12.832 10.842 10.358 1.00 0.00 C ATOM 673 C TYR A 47 -12.787 9.304 10.350 1.00 0.00 C ATOM 674 O TYR A 47 -13.499 8.686 9.562 1.00 0.00 O ATOM 675 CB TYR A 47 -11.580 11.483 9.741 1.00 0.00 C ATOM 676 CG TYR A 47 -11.093 10.855 8.451 1.00 0.00 C ATOM 677 CD1 TYR A 47 -10.158 9.803 8.501 1.00 0.00 C ATOM 678 CD2 TYR A 47 -11.502 11.374 7.207 1.00 0.00 C ATOM 679 CE1 TYR A 47 -9.634 9.262 7.314 1.00 0.00 C ATOM 680 CE2 TYR A 47 -10.979 10.838 6.015 1.00 0.00 C ATOM 681 CZ TYR A 47 -10.045 9.780 6.067 1.00 0.00 C ATOM 682 OH TYR A 47 -9.560 9.241 4.917 1.00 0.00 O ATOM 0 H TYR A 47 -12.275 12.059 11.966 1.00 0.00 H new ATOM 0 HA TYR A 47 -13.702 11.079 9.745 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -11.787 12.537 9.556 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -10.773 11.440 10.473 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -9.842 9.410 9.456 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -12.217 12.183 7.168 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -8.920 8.453 7.356 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -11.292 11.236 5.061 1.00 0.00 H new ATOM 0 HH TYR A 47 -9.968 9.691 4.148 1.00 0.00 H new ATOM 692 N HIS A 48 -12.038 8.667 11.256 1.00 0.00 N ATOM 693 CA HIS A 48 -12.008 7.197 11.348 1.00 0.00 C ATOM 694 C HIS A 48 -13.379 6.599 11.742 1.00 0.00 C ATOM 695 O HIS A 48 -13.852 5.670 11.082 1.00 0.00 O ATOM 696 CB HIS A 48 -10.898 6.760 12.321 1.00 0.00 C ATOM 697 CG HIS A 48 -9.514 6.881 11.729 1.00 0.00 C ATOM 698 ND1 HIS A 48 -8.675 7.968 11.811 1.00 0.00 N ATOM 699 CD2 HIS A 48 -8.859 5.932 10.988 1.00 0.00 C ATOM 700 CE1 HIS A 48 -7.549 7.685 11.136 1.00 0.00 C ATOM 701 NE2 HIS A 48 -7.609 6.446 10.614 1.00 0.00 N ATOM 0 H HIS A 48 -11.444 9.142 11.936 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.785 6.803 10.356 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.955 7.367 13.225 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.070 5.726 12.620 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -8.874 8.840 12.301 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.241 4.954 10.735 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.712 8.358 11.027 1.00 0.00 H new ATOM 709 N LEU A 49 -14.057 7.170 12.748 1.00 0.00 N ATOM 710 CA LEU A 49 -15.400 6.759 13.188 1.00 0.00 C ATOM 711 C LEU A 49 -16.454 6.935 12.082 1.00 0.00 C ATOM 712 O LEU A 49 -17.341 6.099 11.928 1.00 0.00 O ATOM 713 CB LEU A 49 -15.793 7.582 14.432 1.00 0.00 C ATOM 714 CG LEU A 49 -15.012 7.229 15.716 1.00 0.00 C ATOM 715 CD1 LEU A 49 -15.286 8.294 16.786 1.00 0.00 C ATOM 716 CD2 LEU A 49 -15.395 5.844 16.261 1.00 0.00 C ATOM 0 H LEU A 49 -13.680 7.947 13.291 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.368 5.697 13.430 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -15.644 8.639 14.212 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -16.857 7.442 14.621 1.00 0.00 H new ATOM 0 HG LEU A 49 -13.951 7.204 15.466 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -14.736 8.047 17.694 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -14.964 9.269 16.420 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -16.353 8.323 17.005 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -14.821 5.637 17.164 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -16.459 5.827 16.495 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -15.176 5.084 15.510 1.00 0.00 H new ATOM 728 N ILE A 50 -16.351 8.011 11.297 1.00 0.00 N ATOM 729 CA ILE A 50 -17.254 8.302 10.171 1.00 0.00 C ATOM 730 C ILE A 50 -16.968 7.395 8.971 1.00 0.00 C ATOM 731 O ILE A 50 -17.912 6.973 8.308 1.00 0.00 O ATOM 732 CB ILE A 50 -17.195 9.817 9.863 1.00 0.00 C ATOM 733 CG1 ILE A 50 -17.950 10.553 11.000 1.00 0.00 C ATOM 734 CG2 ILE A 50 -17.793 10.175 8.491 1.00 0.00 C ATOM 735 CD1 ILE A 50 -17.709 12.062 11.037 1.00 0.00 C ATOM 0 H ILE A 50 -15.627 8.718 11.425 1.00 0.00 H new ATOM 0 HA ILE A 50 -18.285 8.069 10.439 1.00 0.00 H new ATOM 0 HB ILE A 50 -16.151 10.128 9.816 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -19.019 10.370 10.889 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -17.650 10.125 11.957 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -17.722 11.251 8.333 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -17.241 9.656 7.707 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -18.839 9.872 8.460 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -18.273 12.500 11.860 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -16.646 12.257 11.180 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -18.036 12.506 10.097 1.00 0.00 H new ATOM 747 N ILE A 51 -15.708 7.025 8.714 1.00 0.00 N ATOM 748 CA ILE A 51 -15.381 5.988 7.721 1.00 0.00 C ATOM 749 C ILE A 51 -15.922 4.621 8.156 1.00 0.00 C ATOM 750 O ILE A 51 -16.488 3.931 7.316 1.00 0.00 O ATOM 751 CB ILE A 51 -13.876 5.994 7.345 1.00 0.00 C ATOM 752 CG1 ILE A 51 -13.647 7.192 6.391 1.00 0.00 C ATOM 753 CG2 ILE A 51 -13.430 4.671 6.687 1.00 0.00 C ATOM 754 CD1 ILE A 51 -12.239 7.337 5.805 1.00 0.00 C ATOM 0 H ILE A 51 -14.895 7.428 9.180 1.00 0.00 H new ATOM 0 HA ILE A 51 -15.895 6.227 6.790 1.00 0.00 H new ATOM 0 HB ILE A 51 -13.274 6.093 8.248 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -14.354 7.111 5.565 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -13.889 8.108 6.929 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.369 4.726 6.443 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -13.601 3.845 7.378 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -14.004 4.506 5.775 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -12.204 8.211 5.154 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -11.519 7.458 6.614 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -11.991 6.445 5.229 1.00 0.00 H new ATOM 766 N ASP A 52 -15.852 4.241 9.435 1.00 0.00 N ATOM 767 CA ASP A 52 -16.509 3.017 9.920 1.00 0.00 C ATOM 768 C ASP A 52 -18.040 3.071 9.762 1.00 0.00 C ATOM 769 O ASP A 52 -18.628 2.103 9.282 1.00 0.00 O ATOM 770 CB ASP A 52 -16.114 2.716 11.375 1.00 0.00 C ATOM 771 CG ASP A 52 -14.712 2.094 11.507 1.00 0.00 C ATOM 772 OD1 ASP A 52 -14.356 1.216 10.684 1.00 0.00 O ATOM 773 OD2 ASP A 52 -13.990 2.445 12.472 1.00 0.00 O ATOM 0 H ASP A 52 -15.349 4.760 10.154 1.00 0.00 H new ATOM 0 HA ASP A 52 -16.155 2.199 9.293 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -16.150 3.639 11.953 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -16.848 2.038 11.811 1.00 0.00 H new ATOM 778 N ASN A 53 -18.694 4.199 10.078 1.00 0.00 N ATOM 779 CA ASN A 53 -20.128 4.396 9.840 1.00 0.00 C ATOM 780 C ASN A 53 -20.473 4.190 8.348 1.00 0.00 C ATOM 781 O ASN A 53 -21.312 3.354 8.001 1.00 0.00 O ATOM 782 CB ASN A 53 -20.531 5.789 10.364 1.00 0.00 C ATOM 783 CG ASN A 53 -22.041 6.007 10.373 1.00 0.00 C ATOM 784 OD1 ASN A 53 -22.612 6.520 9.418 1.00 0.00 O ATOM 785 ND2 ASN A 53 -22.719 5.627 11.443 1.00 0.00 N ATOM 0 H ASN A 53 -18.238 5.004 10.508 1.00 0.00 H new ATOM 0 HA ASN A 53 -20.707 3.650 10.384 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -20.145 5.917 11.375 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -20.062 6.554 9.745 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -23.730 5.760 11.480 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -22.231 5.201 12.231 1.00 0.00 H new ATOM 792 N ARG A 54 -19.747 4.879 7.455 1.00 0.00 N ATOM 793 CA ARG A 54 -19.847 4.796 5.986 1.00 0.00 C ATOM 794 C ARG A 54 -19.592 3.380 5.427 1.00 0.00 C ATOM 795 O ARG A 54 -20.312 2.930 4.533 1.00 0.00 O ATOM 796 CB ARG A 54 -18.859 5.839 5.427 1.00 0.00 C ATOM 797 CG ARG A 54 -18.645 5.873 3.906 1.00 0.00 C ATOM 798 CD ARG A 54 -17.712 7.047 3.566 1.00 0.00 C ATOM 799 NE ARG A 54 -17.082 6.917 2.242 1.00 0.00 N ATOM 800 CZ ARG A 54 -17.563 7.328 1.076 1.00 0.00 C ATOM 801 NH1 ARG A 54 -18.808 7.724 0.918 1.00 0.00 N ATOM 802 NH2 ARG A 54 -16.756 7.386 0.047 1.00 0.00 N ATOM 0 H ARG A 54 -19.035 5.546 7.752 1.00 0.00 H new ATOM 0 HA ARG A 54 -20.867 5.011 5.669 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -19.199 6.826 5.740 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -17.891 5.671 5.899 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -18.210 4.934 3.564 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -19.600 5.988 3.392 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -18.279 7.977 3.602 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -16.935 7.118 4.327 1.00 0.00 H new ATOM 0 HE ARG A 54 -16.171 6.458 2.218 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -19.448 7.723 1.712 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -19.133 8.032 0.001 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -15.777 7.118 0.151 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -17.106 7.699 -0.858 1.00 0.00 H new ATOM 816 N ARG A 55 -18.591 2.675 5.967 1.00 0.00 N ATOM 817 CA ARG A 55 -18.139 1.347 5.527 1.00 0.00 C ATOM 818 C ARG A 55 -19.033 0.205 6.034 1.00 0.00 C ATOM 819 O ARG A 55 -19.346 -0.712 5.274 1.00 0.00 O ATOM 820 CB ARG A 55 -16.678 1.183 5.987 1.00 0.00 C ATOM 821 CG ARG A 55 -16.048 -0.175 5.648 1.00 0.00 C ATOM 822 CD ARG A 55 -14.514 -0.145 5.751 1.00 0.00 C ATOM 823 NE ARG A 55 -14.026 0.261 7.085 1.00 0.00 N ATOM 824 CZ ARG A 55 -12.785 0.640 7.380 1.00 0.00 C ATOM 825 NH1 ARG A 55 -11.823 0.646 6.479 1.00 0.00 N ATOM 826 NH2 ARG A 55 -12.490 1.019 8.603 1.00 0.00 N ATOM 0 H ARG A 55 -18.050 3.028 6.756 1.00 0.00 H new ATOM 0 HA ARG A 55 -18.208 1.284 4.441 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -16.077 1.971 5.532 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.632 1.330 7.066 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -16.441 -0.935 6.323 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.337 -0.466 4.638 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.121 -1.134 5.514 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.120 0.543 5.003 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.702 0.250 7.849 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.019 0.354 5.522 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.882 0.943 6.739 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.212 1.022 9.324 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.539 1.310 8.831 1.00 0.00 H new