USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=8 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 73:sc= 0.529 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot 180:sc= -0.137 USER MOD Single : A 26 THR OG1 : rot -58:sc= 1.16 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot -172:sc= 1.16 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 10:sc= 0.389 USER MOD Single : A 48 HIS : no HE2:sc= 0.915 K(o=0.91,f=-2.7!) USER MOD Single : A 53 ASN : amide:sc= 1 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 161 N ASP A 12 -10.564 10.334 1.771 1.00 0.00 N ATOM 162 CA ASP A 12 -11.856 10.376 1.063 1.00 0.00 C ATOM 163 C ASP A 12 -12.571 11.721 1.291 1.00 0.00 C ATOM 164 O ASP A 12 -12.946 12.065 2.418 1.00 0.00 O ATOM 165 CB ASP A 12 -12.765 9.207 1.473 1.00 0.00 C ATOM 166 CG ASP A 12 -13.783 8.867 0.374 1.00 0.00 C ATOM 167 OD1 ASP A 12 -14.476 9.787 -0.119 1.00 0.00 O ATOM 168 OD2 ASP A 12 -13.922 7.664 0.049 1.00 0.00 O ATOM 0 HA ASP A 12 -11.643 10.276 -0.001 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.155 8.330 1.688 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -13.293 9.461 2.392 1.00 0.00 H new ATOM 173 N ASP A 13 -12.807 12.462 0.207 1.00 0.00 N ATOM 174 CA ASP A 13 -13.543 13.728 0.226 1.00 0.00 C ATOM 175 C ASP A 13 -14.985 13.569 0.735 1.00 0.00 C ATOM 176 O ASP A 13 -15.500 14.488 1.367 1.00 0.00 O ATOM 177 CB ASP A 13 -13.553 14.338 -1.184 1.00 0.00 C ATOM 178 CG ASP A 13 -12.153 14.773 -1.643 1.00 0.00 C ATOM 179 OD1 ASP A 13 -11.672 15.833 -1.176 1.00 0.00 O ATOM 180 OD2 ASP A 13 -11.554 14.067 -2.492 1.00 0.00 O ATOM 0 H ASP A 13 -12.487 12.195 -0.724 1.00 0.00 H new ATOM 0 HA ASP A 13 -13.030 14.391 0.923 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -13.954 13.610 -1.889 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -14.222 15.199 -1.200 1.00 0.00 H new ATOM 185 N GLU A 14 -15.622 12.407 0.533 1.00 0.00 N ATOM 186 CA GLU A 14 -16.971 12.137 1.039 1.00 0.00 C ATOM 187 C GLU A 14 -16.970 11.991 2.566 1.00 0.00 C ATOM 188 O GLU A 14 -17.823 12.569 3.246 1.00 0.00 O ATOM 189 CB GLU A 14 -17.563 10.907 0.335 1.00 0.00 C ATOM 190 CG GLU A 14 -19.052 10.714 0.639 1.00 0.00 C ATOM 191 CD GLU A 14 -19.659 9.615 -0.248 1.00 0.00 C ATOM 192 OE1 GLU A 14 -19.380 8.418 0.002 1.00 0.00 O ATOM 193 OE2 GLU A 14 -20.413 9.943 -1.197 1.00 0.00 O ATOM 0 H GLU A 14 -15.215 11.629 0.014 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.612 12.989 0.809 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -17.426 11.008 -0.742 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -17.015 10.017 0.644 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -19.181 10.451 1.689 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -19.584 11.652 0.477 1.00 0.00 H new ATOM 200 N ALA A 15 -15.968 11.296 3.117 1.00 0.00 N ATOM 201 CA ALA A 15 -15.762 11.229 4.559 1.00 0.00 C ATOM 202 C ALA A 15 -15.428 12.610 5.129 1.00 0.00 C ATOM 203 O ALA A 15 -16.076 13.026 6.085 1.00 0.00 O ATOM 204 CB ALA A 15 -14.676 10.196 4.866 1.00 0.00 C ATOM 0 H ALA A 15 -15.283 10.769 2.575 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.683 10.909 5.046 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.519 10.143 5.943 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.988 9.219 4.496 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.747 10.489 4.378 1.00 0.00 H new ATOM 210 N VAL A 16 -14.497 13.359 4.525 1.00 0.00 N ATOM 211 CA VAL A 16 -14.165 14.732 4.972 1.00 0.00 C ATOM 212 C VAL A 16 -15.417 15.618 5.027 1.00 0.00 C ATOM 213 O VAL A 16 -15.691 16.211 6.066 1.00 0.00 O ATOM 214 CB VAL A 16 -13.082 15.385 4.081 1.00 0.00 C ATOM 215 CG1 VAL A 16 -12.880 16.881 4.381 1.00 0.00 C ATOM 216 CG2 VAL A 16 -11.732 14.685 4.281 1.00 0.00 C ATOM 0 H VAL A 16 -13.954 13.042 3.722 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.758 14.645 5.980 1.00 0.00 H new ATOM 0 HB VAL A 16 -13.436 15.279 3.056 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -12.108 17.283 3.724 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -13.815 17.415 4.212 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -12.574 17.006 5.420 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.981 15.156 3.647 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.430 14.768 5.325 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.825 13.633 4.013 1.00 0.00 H new ATOM 226 N LYS A 17 -16.224 15.660 3.961 1.00 0.00 N ATOM 227 CA LYS A 17 -17.483 16.426 3.939 1.00 0.00 C ATOM 228 C LYS A 17 -18.472 15.964 5.028 1.00 0.00 C ATOM 229 O LYS A 17 -19.076 16.803 5.701 1.00 0.00 O ATOM 230 CB LYS A 17 -18.105 16.339 2.530 1.00 0.00 C ATOM 231 CG LYS A 17 -17.333 17.207 1.517 1.00 0.00 C ATOM 232 CD LYS A 17 -17.769 16.959 0.065 1.00 0.00 C ATOM 233 CE LYS A 17 -19.234 17.356 -0.178 1.00 0.00 C ATOM 234 NZ LYS A 17 -19.625 17.179 -1.603 1.00 0.00 N ATOM 0 H LYS A 17 -16.027 15.167 3.090 1.00 0.00 H new ATOM 0 HA LYS A 17 -17.257 17.467 4.168 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -18.106 15.302 2.195 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -19.145 16.663 2.570 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -17.480 18.259 1.761 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -16.266 17.004 1.611 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -17.125 17.525 -0.608 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -17.635 15.905 -0.178 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -19.884 16.752 0.455 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -19.382 18.396 0.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -20.619 17.457 -1.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -19.021 17.774 -2.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -19.508 16.182 -1.874 1.00 0.00 H new ATOM 248 N GLU A 18 -18.578 14.653 5.279 1.00 0.00 N ATOM 249 CA GLU A 18 -19.397 14.130 6.378 1.00 0.00 C ATOM 250 C GLU A 18 -18.821 14.509 7.756 1.00 0.00 C ATOM 251 O GLU A 18 -19.587 14.917 8.620 1.00 0.00 O ATOM 252 CB GLU A 18 -19.600 12.614 6.219 1.00 0.00 C ATOM 253 CG GLU A 18 -20.669 12.094 7.191 1.00 0.00 C ATOM 254 CD GLU A 18 -21.087 10.628 6.958 1.00 0.00 C ATOM 255 OE1 GLU A 18 -20.833 10.057 5.869 1.00 0.00 O ATOM 256 OE2 GLU A 18 -21.717 10.048 7.875 1.00 0.00 O ATOM 0 H GLU A 18 -18.104 13.933 4.733 1.00 0.00 H new ATOM 0 HA GLU A 18 -20.379 14.600 6.327 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -19.896 12.389 5.194 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -18.658 12.097 6.400 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -20.295 12.194 8.210 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -21.553 12.727 7.112 1.00 0.00 H new ATOM 263 N VAL A 19 -17.499 14.483 7.956 1.00 0.00 N ATOM 264 CA VAL A 19 -16.845 14.970 9.189 1.00 0.00 C ATOM 265 C VAL A 19 -17.161 16.450 9.437 1.00 0.00 C ATOM 266 O VAL A 19 -17.509 16.808 10.559 1.00 0.00 O ATOM 267 CB VAL A 19 -15.315 14.748 9.183 1.00 0.00 C ATOM 268 CG1 VAL A 19 -14.664 15.276 10.471 1.00 0.00 C ATOM 269 CG2 VAL A 19 -14.924 13.266 9.078 1.00 0.00 C ATOM 0 H VAL A 19 -16.842 14.122 7.265 1.00 0.00 H new ATOM 0 HA VAL A 19 -17.257 14.376 10.005 1.00 0.00 H new ATOM 0 HB VAL A 19 -14.962 15.290 8.305 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.588 15.103 10.432 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -14.857 16.345 10.564 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -15.084 14.755 11.331 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -13.838 13.175 9.079 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -15.334 12.720 9.928 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.322 12.849 8.153 1.00 0.00 H new ATOM 279 N CYS A 20 -17.109 17.309 8.413 1.00 0.00 N ATOM 280 CA CYS A 20 -17.482 18.721 8.538 1.00 0.00 C ATOM 281 C CYS A 20 -18.936 18.907 9.026 1.00 0.00 C ATOM 282 O CYS A 20 -19.195 19.776 9.859 1.00 0.00 O ATOM 283 CB CYS A 20 -17.257 19.424 7.189 1.00 0.00 C ATOM 284 SG CYS A 20 -15.501 19.322 6.746 1.00 0.00 S ATOM 0 H CYS A 20 -16.807 17.044 7.475 1.00 0.00 H new ATOM 0 HA CYS A 20 -16.847 19.175 9.299 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -17.867 18.956 6.416 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -17.568 20.467 7.253 1.00 0.00 H new ATOM 0 HG CYS A 20 -15.217 18.109 6.375 1.00 0.00 H new ATOM 290 N GLU A 21 -19.869 18.078 8.546 1.00 0.00 N ATOM 291 CA GLU A 21 -21.285 18.111 8.934 1.00 0.00 C ATOM 292 C GLU A 21 -21.503 17.567 10.363 1.00 0.00 C ATOM 293 O GLU A 21 -22.069 18.253 11.217 1.00 0.00 O ATOM 294 CB GLU A 21 -22.096 17.314 7.896 1.00 0.00 C ATOM 295 CG GLU A 21 -23.616 17.427 8.068 1.00 0.00 C ATOM 296 CD GLU A 21 -24.131 18.842 7.758 1.00 0.00 C ATOM 297 OE1 GLU A 21 -24.164 19.227 6.565 1.00 0.00 O ATOM 298 OE2 GLU A 21 -24.526 19.571 8.698 1.00 0.00 O ATOM 0 H GLU A 21 -19.658 17.350 7.863 1.00 0.00 H new ATOM 0 HA GLU A 21 -21.628 19.145 8.949 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -21.827 17.660 6.898 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -21.811 16.264 7.957 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -24.109 16.711 7.411 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -23.885 17.160 9.090 1.00 0.00 H new ATOM 305 N LYS A 22 -21.021 16.352 10.646 1.00 0.00 N ATOM 306 CA LYS A 22 -21.173 15.655 11.935 1.00 0.00 C ATOM 307 C LYS A 22 -20.476 16.394 13.091 1.00 0.00 C ATOM 308 O LYS A 22 -21.054 16.573 14.165 1.00 0.00 O ATOM 309 CB LYS A 22 -20.559 14.247 11.787 1.00 0.00 C ATOM 310 CG LYS A 22 -21.369 13.273 10.913 1.00 0.00 C ATOM 311 CD LYS A 22 -22.471 12.558 11.707 1.00 0.00 C ATOM 312 CE LYS A 22 -23.205 11.581 10.780 1.00 0.00 C ATOM 313 NZ LYS A 22 -24.216 10.774 11.508 1.00 0.00 N ATOM 0 H LYS A 22 -20.496 15.805 9.963 1.00 0.00 H new ATOM 0 HA LYS A 22 -22.234 15.609 12.179 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -19.559 14.346 11.364 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -20.444 13.811 12.779 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -21.818 13.820 10.084 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -20.697 12.532 10.480 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -22.038 12.022 12.551 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -23.172 13.286 12.117 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -23.694 12.138 9.981 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -22.481 10.916 10.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -24.688 10.128 10.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -23.747 10.222 12.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -24.922 11.406 11.936 1.00 0.00 H new ATOM 327 N PHE A 23 -19.216 16.789 12.872 1.00 0.00 N ATOM 328 CA PHE A 23 -18.293 17.315 13.881 1.00 0.00 C ATOM 329 C PHE A 23 -18.242 18.858 13.943 1.00 0.00 C ATOM 330 O PHE A 23 -17.600 19.407 14.839 1.00 0.00 O ATOM 331 CB PHE A 23 -16.908 16.705 13.596 1.00 0.00 C ATOM 332 CG PHE A 23 -16.148 16.281 14.830 1.00 0.00 C ATOM 333 CD1 PHE A 23 -16.645 15.224 15.615 1.00 0.00 C ATOM 334 CD2 PHE A 23 -14.927 16.892 15.169 1.00 0.00 C ATOM 335 CE1 PHE A 23 -15.929 14.782 16.737 1.00 0.00 C ATOM 336 CE2 PHE A 23 -14.201 16.442 16.286 1.00 0.00 C ATOM 337 CZ PHE A 23 -14.703 15.389 17.072 1.00 0.00 C ATOM 0 H PHE A 23 -18.795 16.748 11.944 1.00 0.00 H new ATOM 0 HA PHE A 23 -18.651 17.026 14.869 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -17.032 15.839 12.945 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -16.310 17.433 13.048 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.580 14.752 15.353 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.547 17.707 14.571 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.317 13.977 17.343 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.259 16.904 16.540 1.00 0.00 H new ATOM 0 HZ PHE A 23 -14.148 15.046 17.933 1.00 0.00 H new ATOM 347 N GLU A 24 -18.908 19.550 13.007 1.00 0.00 N ATOM 348 CA GLU A 24 -19.099 21.014 12.962 1.00 0.00 C ATOM 349 C GLU A 24 -17.803 21.809 12.672 1.00 0.00 C ATOM 350 O GLU A 24 -17.673 22.984 13.028 1.00 0.00 O ATOM 351 CB GLU A 24 -19.853 21.538 14.206 1.00 0.00 C ATOM 352 CG GLU A 24 -21.201 20.839 14.434 1.00 0.00 C ATOM 353 CD GLU A 24 -21.953 21.487 15.605 1.00 0.00 C ATOM 354 OE1 GLU A 24 -21.758 21.065 16.769 1.00 0.00 O ATOM 355 OE2 GLU A 24 -22.754 22.424 15.370 1.00 0.00 O ATOM 0 H GLU A 24 -19.353 19.082 12.217 1.00 0.00 H new ATOM 0 HA GLU A 24 -19.738 21.199 12.098 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -19.226 21.401 15.087 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -20.020 22.610 14.097 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -21.805 20.898 13.529 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -21.038 19.781 14.640 1.00 0.00 H new ATOM 362 N CYS A 25 -16.837 21.157 12.017 1.00 0.00 N ATOM 363 CA CYS A 25 -15.535 21.701 11.612 1.00 0.00 C ATOM 364 C CYS A 25 -15.460 22.013 10.098 1.00 0.00 C ATOM 365 O CYS A 25 -16.443 21.857 9.365 1.00 0.00 O ATOM 366 CB CYS A 25 -14.455 20.702 12.067 1.00 0.00 C ATOM 367 SG CYS A 25 -14.656 19.135 11.172 1.00 0.00 S ATOM 0 H CYS A 25 -16.948 20.182 11.739 1.00 0.00 H new ATOM 0 HA CYS A 25 -15.373 22.666 12.092 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -13.463 21.114 11.881 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -14.533 20.531 13.141 1.00 0.00 H new ATOM 0 HG CYS A 25 -13.741 18.295 11.557 1.00 0.00 H new ATOM 373 N THR A 26 -14.288 22.464 9.637 1.00 0.00 N ATOM 374 CA THR A 26 -13.950 22.735 8.228 1.00 0.00 C ATOM 375 C THR A 26 -13.010 21.667 7.674 1.00 0.00 C ATOM 376 O THR A 26 -12.267 21.032 8.426 1.00 0.00 O ATOM 377 CB THR A 26 -13.318 24.125 8.066 1.00 0.00 C ATOM 378 OG1 THR A 26 -12.123 24.199 8.804 1.00 0.00 O ATOM 379 CG2 THR A 26 -14.247 25.249 8.530 1.00 0.00 C ATOM 0 H THR A 26 -13.508 22.661 10.265 1.00 0.00 H new ATOM 0 HA THR A 26 -14.880 22.709 7.660 1.00 0.00 H new ATOM 0 HB THR A 26 -13.125 24.260 7.002 1.00 0.00 H new ATOM 0 HG1 THR A 26 -12.310 24.016 9.748 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.751 26.210 8.394 1.00 0.00 H new ATOM 0 HG22 THR A 26 -15.165 25.228 7.943 1.00 0.00 H new ATOM 0 HG23 THR A 26 -14.487 25.111 9.584 1.00 0.00 H new ATOM 387 N GLU A 27 -13.001 21.506 6.349 1.00 0.00 N ATOM 388 CA GLU A 27 -12.184 20.513 5.642 1.00 0.00 C ATOM 389 C GLU A 27 -10.710 20.623 6.050 1.00 0.00 C ATOM 390 O GLU A 27 -10.093 19.624 6.407 1.00 0.00 O ATOM 391 CB GLU A 27 -12.310 20.664 4.112 1.00 0.00 C ATOM 392 CG GLU A 27 -13.733 20.558 3.544 1.00 0.00 C ATOM 393 CD GLU A 27 -14.436 21.925 3.483 1.00 0.00 C ATOM 394 OE1 GLU A 27 -14.922 22.404 4.534 1.00 0.00 O ATOM 395 OE2 GLU A 27 -14.495 22.527 2.384 1.00 0.00 O ATOM 0 H GLU A 27 -13.573 22.073 5.723 1.00 0.00 H new ATOM 0 HA GLU A 27 -12.559 19.530 5.925 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.896 21.631 3.826 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.692 19.901 3.639 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -13.692 20.127 2.544 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -14.319 19.877 4.161 1.00 0.00 H new ATOM 402 N SER A 28 -10.173 21.844 6.098 1.00 0.00 N ATOM 403 CA SER A 28 -8.783 22.132 6.477 1.00 0.00 C ATOM 404 C SER A 28 -8.420 21.622 7.882 1.00 0.00 C ATOM 405 O SER A 28 -7.268 21.249 8.115 1.00 0.00 O ATOM 406 CB SER A 28 -8.535 23.648 6.408 1.00 0.00 C ATOM 407 OG SER A 28 -8.872 24.170 5.128 1.00 0.00 O ATOM 0 H SER A 28 -10.705 22.684 5.869 1.00 0.00 H new ATOM 0 HA SER A 28 -8.147 21.601 5.769 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.125 24.150 7.175 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.487 23.857 6.624 1.00 0.00 H new ATOM 0 HG SER A 28 -8.706 25.136 5.114 1.00 0.00 H new ATOM 413 N GLU A 29 -9.381 21.556 8.812 1.00 0.00 N ATOM 414 CA GLU A 29 -9.155 21.014 10.158 1.00 0.00 C ATOM 415 C GLU A 29 -9.118 19.477 10.133 1.00 0.00 C ATOM 416 O GLU A 29 -8.284 18.870 10.809 1.00 0.00 O ATOM 417 CB GLU A 29 -10.243 21.519 11.117 1.00 0.00 C ATOM 418 CG GLU A 29 -10.162 23.030 11.365 1.00 0.00 C ATOM 419 CD GLU A 29 -11.431 23.527 12.069 1.00 0.00 C ATOM 420 OE1 GLU A 29 -12.467 23.679 11.380 1.00 0.00 O ATOM 421 OE2 GLU A 29 -11.395 23.761 13.301 1.00 0.00 O ATOM 0 H GLU A 29 -10.336 21.876 8.653 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.186 21.363 10.515 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.223 21.275 10.708 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.155 20.994 12.068 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.288 23.258 11.975 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.036 23.554 10.418 1.00 0.00 H new ATOM 428 N VAL A 30 -9.960 18.842 9.312 1.00 0.00 N ATOM 429 CA VAL A 30 -9.955 17.380 9.127 1.00 0.00 C ATOM 430 C VAL A 30 -8.661 16.936 8.431 1.00 0.00 C ATOM 431 O VAL A 30 -8.019 15.986 8.878 1.00 0.00 O ATOM 432 CB VAL A 30 -11.189 16.885 8.335 1.00 0.00 C ATOM 433 CG1 VAL A 30 -11.264 15.349 8.329 1.00 0.00 C ATOM 434 CG2 VAL A 30 -12.486 17.430 8.952 1.00 0.00 C ATOM 0 H VAL A 30 -10.666 19.323 8.755 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.005 16.928 10.118 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.082 17.249 7.313 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.141 15.030 7.765 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.366 14.943 7.864 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -11.339 14.984 9.353 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.341 17.070 8.380 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.570 17.088 9.984 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.469 18.520 8.931 1.00 0.00 H new ATOM 444 N MET A 31 -8.241 17.665 7.387 1.00 0.00 N ATOM 445 CA MET A 31 -6.959 17.476 6.696 1.00 0.00 C ATOM 446 C MET A 31 -5.769 17.615 7.655 1.00 0.00 C ATOM 447 O MET A 31 -4.897 16.748 7.664 1.00 0.00 O ATOM 448 CB MET A 31 -6.819 18.506 5.559 1.00 0.00 C ATOM 449 CG MET A 31 -7.817 18.312 4.409 1.00 0.00 C ATOM 450 SD MET A 31 -7.455 16.920 3.312 1.00 0.00 S ATOM 451 CE MET A 31 -8.834 17.129 2.159 1.00 0.00 C ATOM 0 H MET A 31 -8.798 18.422 6.990 1.00 0.00 H new ATOM 0 HA MET A 31 -6.951 16.465 6.289 1.00 0.00 H new ATOM 0 HB2 MET A 31 -6.948 19.506 5.972 1.00 0.00 H new ATOM 0 HB3 MET A 31 -5.806 18.454 5.159 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.813 18.174 4.831 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.847 19.226 3.815 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.789 16.355 1.393 1.00 0.00 H new ATOM 0 HE2 MET A 31 -9.776 17.049 2.701 1.00 0.00 H new ATOM 0 HE3 MET A 31 -8.769 18.110 1.687 1.00 0.00 H new ATOM 461 N ASN A 32 -5.737 18.667 8.484 1.00 0.00 N ATOM 462 CA ASN A 32 -4.612 18.961 9.379 1.00 0.00 C ATOM 463 C ASN A 32 -4.220 17.754 10.246 1.00 0.00 C ATOM 464 O ASN A 32 -3.074 17.310 10.191 1.00 0.00 O ATOM 465 CB ASN A 32 -4.945 20.190 10.242 1.00 0.00 C ATOM 466 CG ASN A 32 -3.852 20.476 11.268 1.00 0.00 C ATOM 467 OD1 ASN A 32 -2.810 21.033 10.948 1.00 0.00 O ATOM 468 ND2 ASN A 32 -4.039 20.070 12.513 1.00 0.00 N ATOM 0 H ASN A 32 -6.498 19.343 8.552 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.741 19.184 8.763 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.077 21.060 9.599 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.892 20.027 10.756 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.313 20.220 13.213 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.910 19.607 12.773 1.00 0.00 H new ATOM 475 N SER A 33 -5.145 17.181 11.018 1.00 0.00 N ATOM 476 CA SER A 33 -4.806 16.092 11.953 1.00 0.00 C ATOM 477 C SER A 33 -4.445 14.763 11.265 1.00 0.00 C ATOM 478 O SER A 33 -3.872 13.879 11.901 1.00 0.00 O ATOM 479 CB SER A 33 -5.935 15.881 12.965 1.00 0.00 C ATOM 480 OG SER A 33 -6.160 17.082 13.687 1.00 0.00 O ATOM 0 H SER A 33 -6.130 17.446 11.019 1.00 0.00 H new ATOM 0 HA SER A 33 -3.903 16.416 12.470 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.847 15.579 12.450 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.675 15.076 13.652 1.00 0.00 H new ATOM 0 HG SER A 33 -6.793 16.912 14.416 1.00 0.00 H new ATOM 486 N LEU A 34 -4.734 14.626 9.965 1.00 0.00 N ATOM 487 CA LEU A 34 -4.352 13.476 9.143 1.00 0.00 C ATOM 488 C LEU A 34 -3.026 13.698 8.388 1.00 0.00 C ATOM 489 O LEU A 34 -2.385 12.720 7.996 1.00 0.00 O ATOM 490 CB LEU A 34 -5.514 13.173 8.175 1.00 0.00 C ATOM 491 CG LEU A 34 -6.823 12.746 8.881 1.00 0.00 C ATOM 492 CD1 LEU A 34 -7.978 12.756 7.876 1.00 0.00 C ATOM 493 CD2 LEU A 34 -6.714 11.347 9.508 1.00 0.00 C ATOM 0 H LEU A 34 -5.254 15.332 9.444 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.172 12.619 9.793 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.711 14.059 7.571 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.207 12.382 7.491 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.008 13.461 9.683 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -8.898 12.455 8.376 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.098 13.760 7.469 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.761 12.060 7.066 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.656 11.091 9.992 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.495 10.616 8.730 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.913 11.341 10.247 1.00 0.00 H new ATOM 505 N TYR A 35 -2.598 14.953 8.191 1.00 0.00 N ATOM 506 CA TYR A 35 -1.430 15.322 7.376 1.00 0.00 C ATOM 507 C TYR A 35 -0.241 15.872 8.191 1.00 0.00 C ATOM 508 O TYR A 35 0.914 15.588 7.870 1.00 0.00 O ATOM 509 CB TYR A 35 -1.893 16.351 6.331 1.00 0.00 C ATOM 510 CG TYR A 35 -0.849 16.715 5.286 1.00 0.00 C ATOM 511 CD1 TYR A 35 -0.446 15.756 4.336 1.00 0.00 C ATOM 512 CD2 TYR A 35 -0.289 18.008 5.252 1.00 0.00 C ATOM 513 CE1 TYR A 35 0.516 16.078 3.360 1.00 0.00 C ATOM 514 CE2 TYR A 35 0.675 18.340 4.280 1.00 0.00 C ATOM 515 CZ TYR A 35 1.082 17.374 3.331 1.00 0.00 C ATOM 516 OH TYR A 35 2.017 17.693 2.394 1.00 0.00 O ATOM 0 H TYR A 35 -3.065 15.760 8.604 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.051 14.415 6.905 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.774 15.960 5.823 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.201 17.260 6.848 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.878 14.766 4.357 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.600 18.748 5.975 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.821 15.338 2.635 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.103 19.331 4.260 1.00 0.00 H new ATOM 0 HH TYR A 35 2.299 18.623 2.517 1.00 0.00 H new ATOM 570 N GLN A 40 -4.679 10.129 16.377 1.00 0.00 N ATOM 571 CA GLN A 40 -5.343 10.018 17.684 1.00 0.00 C ATOM 572 C GLN A 40 -6.070 11.321 18.095 1.00 0.00 C ATOM 573 O GLN A 40 -6.838 11.326 19.061 1.00 0.00 O ATOM 574 CB GLN A 40 -4.280 9.592 18.717 1.00 0.00 C ATOM 575 CG GLN A 40 -4.859 9.057 20.036 1.00 0.00 C ATOM 576 CD GLN A 40 -3.763 8.525 20.961 1.00 0.00 C ATOM 577 OE1 GLN A 40 -3.328 9.182 21.902 1.00 0.00 O ATOM 578 NE2 GLN A 40 -3.265 7.324 20.734 1.00 0.00 N ATOM 0 HA GLN A 40 -6.130 9.266 17.630 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.647 8.824 18.274 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.639 10.446 18.935 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -5.408 9.852 20.541 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.574 8.262 19.824 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.616 6.765 19.956 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.530 6.955 21.337 1.00 0.00 H new ATOM 587 N ASP A 41 -5.863 12.425 17.370 1.00 0.00 N ATOM 588 CA ASP A 41 -6.574 13.692 17.566 1.00 0.00 C ATOM 589 C ASP A 41 -8.067 13.592 17.184 1.00 0.00 C ATOM 590 O ASP A 41 -8.443 12.870 16.258 1.00 0.00 O ATOM 591 CB ASP A 41 -5.877 14.794 16.755 1.00 0.00 C ATOM 592 CG ASP A 41 -6.620 16.131 16.853 1.00 0.00 C ATOM 593 OD1 ASP A 41 -6.465 16.830 17.882 1.00 0.00 O ATOM 594 OD2 ASP A 41 -7.382 16.441 15.907 1.00 0.00 O ATOM 0 H ASP A 41 -5.180 12.463 16.613 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.541 13.939 18.627 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.856 14.919 17.115 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.812 14.490 15.710 1.00 0.00 H new ATOM 599 N GLN A 42 -8.914 14.367 17.870 1.00 0.00 N ATOM 600 CA GLN A 42 -10.376 14.371 17.719 1.00 0.00 C ATOM 601 C GLN A 42 -10.843 14.494 16.255 1.00 0.00 C ATOM 602 O GLN A 42 -11.732 13.751 15.850 1.00 0.00 O ATOM 603 CB GLN A 42 -10.960 15.517 18.566 1.00 0.00 C ATOM 604 CG GLN A 42 -10.814 15.282 20.081 1.00 0.00 C ATOM 605 CD GLN A 42 -11.450 16.409 20.895 1.00 0.00 C ATOM 606 OE1 GLN A 42 -10.790 17.335 21.353 1.00 0.00 O ATOM 607 NE2 GLN A 42 -12.755 16.391 21.099 1.00 0.00 N ATOM 0 H GLN A 42 -8.590 15.033 18.571 1.00 0.00 H new ATOM 0 HA GLN A 42 -10.743 13.406 18.068 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -10.462 16.449 18.299 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -12.016 15.639 18.323 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -11.280 14.333 20.348 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -9.757 15.201 20.336 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -13.319 15.628 20.725 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -13.198 17.140 21.631 1.00 0.00 H new ATOM 616 N LEU A 43 -10.224 15.360 15.441 1.00 0.00 N ATOM 617 CA LEU A 43 -10.605 15.573 14.034 1.00 0.00 C ATOM 618 C LEU A 43 -10.264 14.364 13.149 1.00 0.00 C ATOM 619 O LEU A 43 -11.002 14.054 12.212 1.00 0.00 O ATOM 620 CB LEU A 43 -9.903 16.849 13.532 1.00 0.00 C ATOM 621 CG LEU A 43 -10.465 18.136 14.177 1.00 0.00 C ATOM 622 CD1 LEU A 43 -9.392 19.228 14.235 1.00 0.00 C ATOM 623 CD2 LEU A 43 -11.697 18.624 13.398 1.00 0.00 C ATOM 0 H LEU A 43 -9.439 15.938 15.741 1.00 0.00 H new ATOM 0 HA LEU A 43 -11.687 15.692 13.972 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.836 16.778 13.744 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -10.009 16.915 12.449 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.768 17.908 15.199 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -9.810 20.125 14.693 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -8.548 18.877 14.829 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -9.054 19.460 13.225 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -12.085 19.531 13.861 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -11.415 18.835 12.367 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.466 17.852 13.413 1.00 0.00 H new ATOM 635 N ALA A 44 -9.177 13.649 13.462 1.00 0.00 N ATOM 636 CA ALA A 44 -8.812 12.399 12.798 1.00 0.00 C ATOM 637 C ALA A 44 -9.608 11.194 13.329 1.00 0.00 C ATOM 638 O ALA A 44 -9.991 10.320 12.554 1.00 0.00 O ATOM 639 CB ALA A 44 -7.304 12.197 12.966 1.00 0.00 C ATOM 0 H ALA A 44 -8.521 13.928 14.192 1.00 0.00 H new ATOM 0 HA ALA A 44 -9.066 12.469 11.740 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.005 11.269 12.479 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.772 13.033 12.512 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.060 12.145 14.027 1.00 0.00 H new ATOM 645 N VAL A 45 -9.901 11.154 14.629 1.00 0.00 N ATOM 646 CA VAL A 45 -10.778 10.146 15.249 1.00 0.00 C ATOM 647 C VAL A 45 -12.199 10.244 14.678 1.00 0.00 C ATOM 648 O VAL A 45 -12.762 9.213 14.318 1.00 0.00 O ATOM 649 CB VAL A 45 -10.756 10.265 16.790 1.00 0.00 C ATOM 650 CG1 VAL A 45 -11.875 9.471 17.483 1.00 0.00 C ATOM 651 CG2 VAL A 45 -9.407 9.766 17.332 1.00 0.00 C ATOM 0 H VAL A 45 -9.532 11.831 15.297 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.398 9.154 15.004 1.00 0.00 H new ATOM 0 HB VAL A 45 -10.912 11.321 17.012 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.798 9.600 18.563 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -12.844 9.835 17.142 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -11.777 8.414 17.237 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -9.397 9.852 18.419 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.265 8.723 17.049 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -8.601 10.369 16.913 1.00 0.00 H new ATOM 661 N ALA A 46 -12.740 11.457 14.502 1.00 0.00 N ATOM 662 CA ALA A 46 -13.997 11.699 13.787 1.00 0.00 C ATOM 663 C ALA A 46 -13.966 11.082 12.379 1.00 0.00 C ATOM 664 O ALA A 46 -14.841 10.290 12.040 1.00 0.00 O ATOM 665 CB ALA A 46 -14.253 13.211 13.746 1.00 0.00 C ATOM 0 H ALA A 46 -12.309 12.310 14.859 1.00 0.00 H new ATOM 0 HA ALA A 46 -14.819 11.214 14.313 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.185 13.408 13.217 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.325 13.596 14.763 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.431 13.705 13.229 1.00 0.00 H new ATOM 671 N TYR A 47 -12.931 11.371 11.584 1.00 0.00 N ATOM 672 CA TYR A 47 -12.734 10.807 10.243 1.00 0.00 C ATOM 673 C TYR A 47 -12.701 9.268 10.230 1.00 0.00 C ATOM 674 O TYR A 47 -13.415 8.654 9.438 1.00 0.00 O ATOM 675 CB TYR A 47 -11.469 11.434 9.640 1.00 0.00 C ATOM 676 CG TYR A 47 -11.054 10.858 8.303 1.00 0.00 C ATOM 677 CD1 TYR A 47 -11.589 11.377 7.108 1.00 0.00 C ATOM 678 CD2 TYR A 47 -10.110 9.813 8.261 1.00 0.00 C ATOM 679 CE1 TYR A 47 -11.184 10.846 5.869 1.00 0.00 C ATOM 680 CE2 TYR A 47 -9.702 9.279 7.026 1.00 0.00 C ATOM 681 CZ TYR A 47 -10.243 9.791 5.826 1.00 0.00 C ATOM 682 OH TYR A 47 -9.880 9.252 4.629 1.00 0.00 O ATOM 0 H TYR A 47 -12.191 12.017 11.859 1.00 0.00 H new ATOM 0 HA TYR A 47 -13.595 11.058 9.623 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -11.631 12.506 9.524 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -10.647 11.310 10.345 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -12.309 12.181 7.142 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.699 9.421 9.180 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.592 11.244 4.951 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -8.977 8.479 6.995 1.00 0.00 H new ATOM 0 HH TYR A 47 -10.236 9.803 3.901 1.00 0.00 H new ATOM 692 N HIS A 48 -11.946 8.630 11.127 1.00 0.00 N ATOM 693 CA HIS A 48 -11.903 7.164 11.215 1.00 0.00 C ATOM 694 C HIS A 48 -13.275 6.560 11.593 1.00 0.00 C ATOM 695 O HIS A 48 -13.760 5.662 10.900 1.00 0.00 O ATOM 696 CB HIS A 48 -10.801 6.737 12.196 1.00 0.00 C ATOM 697 CG HIS A 48 -9.411 6.896 11.624 1.00 0.00 C ATOM 698 ND1 HIS A 48 -8.612 8.013 11.705 1.00 0.00 N ATOM 699 CD2 HIS A 48 -8.715 5.957 10.905 1.00 0.00 C ATOM 700 CE1 HIS A 48 -7.468 7.759 11.044 1.00 0.00 C ATOM 701 NE2 HIS A 48 -7.478 6.511 10.542 1.00 0.00 N ATOM 0 H HIS A 48 -11.353 9.106 11.807 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.664 6.769 10.227 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.883 7.329 13.107 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.956 5.695 12.478 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -8.846 8.883 12.183 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.060 4.963 10.661 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.654 8.460 10.932 1.00 0.00 H new ATOM 709 N LEU A 49 -13.940 7.100 12.627 1.00 0.00 N ATOM 710 CA LEU A 49 -15.271 6.656 13.074 1.00 0.00 C ATOM 711 C LEU A 49 -16.346 6.869 12.003 1.00 0.00 C ATOM 712 O LEU A 49 -17.239 6.038 11.853 1.00 0.00 O ATOM 713 CB LEU A 49 -15.654 7.409 14.365 1.00 0.00 C ATOM 714 CG LEU A 49 -14.833 7.031 15.618 1.00 0.00 C ATOM 715 CD1 LEU A 49 -15.152 8.025 16.747 1.00 0.00 C ATOM 716 CD2 LEU A 49 -15.126 5.599 16.091 1.00 0.00 C ATOM 0 H LEU A 49 -13.564 7.867 13.184 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.218 5.584 13.265 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -15.544 8.479 14.188 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -16.708 7.227 14.573 1.00 0.00 H new ATOM 0 HG LEU A 49 -13.776 7.078 15.355 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -14.576 7.764 17.635 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -14.890 9.034 16.428 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -16.216 7.982 16.979 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -14.526 5.378 16.974 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -16.184 5.507 16.338 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -14.876 4.895 15.297 1.00 0.00 H new ATOM 728 N ILE A 50 -16.273 7.964 11.243 1.00 0.00 N ATOM 729 CA ILE A 50 -17.215 8.267 10.155 1.00 0.00 C ATOM 730 C ILE A 50 -16.992 7.361 8.938 1.00 0.00 C ATOM 731 O ILE A 50 -17.974 6.933 8.337 1.00 0.00 O ATOM 732 CB ILE A 50 -17.179 9.784 9.851 1.00 0.00 C ATOM 733 CG1 ILE A 50 -17.978 10.478 10.984 1.00 0.00 C ATOM 734 CG2 ILE A 50 -17.747 10.142 8.470 1.00 0.00 C ATOM 735 CD1 ILE A 50 -17.845 11.998 11.020 1.00 0.00 C ATOM 0 H ILE A 50 -15.552 8.675 11.364 1.00 0.00 H new ATOM 0 HA ILE A 50 -18.233 8.036 10.470 1.00 0.00 H new ATOM 0 HB ILE A 50 -16.144 10.125 9.819 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -19.032 10.222 10.876 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -17.648 10.075 11.942 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -17.691 11.220 8.322 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -17.167 9.639 7.696 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -18.787 9.821 8.410 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -18.437 12.396 11.844 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -16.799 12.268 11.162 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -18.204 12.417 10.080 1.00 0.00 H new ATOM 747 N ILE A 51 -15.748 6.988 8.609 1.00 0.00 N ATOM 748 CA ILE A 51 -15.484 5.950 7.589 1.00 0.00 C ATOM 749 C ILE A 51 -16.022 4.583 8.038 1.00 0.00 C ATOM 750 O ILE A 51 -16.656 3.910 7.228 1.00 0.00 O ATOM 751 CB ILE A 51 -13.988 5.936 7.175 1.00 0.00 C ATOM 752 CG1 ILE A 51 -13.770 7.149 6.240 1.00 0.00 C ATOM 753 CG2 ILE A 51 -13.580 4.621 6.481 1.00 0.00 C ATOM 754 CD1 ILE A 51 -12.382 7.291 5.613 1.00 0.00 C ATOM 0 H ILE A 51 -14.908 7.385 9.030 1.00 0.00 H new ATOM 0 HA ILE A 51 -16.035 6.200 6.683 1.00 0.00 H new ATOM 0 HB ILE A 51 -13.359 6.003 8.063 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -14.503 7.095 5.435 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -13.983 8.057 6.805 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.525 4.664 6.212 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -13.748 3.784 7.159 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -14.178 4.484 5.580 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -12.358 8.178 4.980 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -11.635 7.386 6.401 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -12.163 6.410 5.010 1.00 0.00 H new ATOM 766 N ASP A 52 -15.850 4.194 9.304 1.00 0.00 N ATOM 767 CA ASP A 52 -16.454 2.971 9.849 1.00 0.00 C ATOM 768 C ASP A 52 -17.988 2.993 9.757 1.00 0.00 C ATOM 769 O ASP A 52 -18.578 2.048 9.233 1.00 0.00 O ATOM 770 CB ASP A 52 -15.998 2.721 11.297 1.00 0.00 C ATOM 771 CG ASP A 52 -14.591 2.110 11.399 1.00 0.00 C ATOM 772 OD1 ASP A 52 -14.284 1.174 10.622 1.00 0.00 O ATOM 773 OD2 ASP A 52 -13.820 2.521 12.299 1.00 0.00 O ATOM 0 H ASP A 52 -15.291 4.714 9.980 1.00 0.00 H new ATOM 0 HA ASP A 52 -16.103 2.144 9.232 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -16.017 3.664 11.844 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -16.711 2.056 11.784 1.00 0.00 H new ATOM 778 N ASN A 53 -18.651 4.077 10.177 1.00 0.00 N ATOM 779 CA ASN A 53 -20.105 4.221 10.017 1.00 0.00 C ATOM 780 C ASN A 53 -20.515 4.144 8.534 1.00 0.00 C ATOM 781 O ASN A 53 -21.423 3.391 8.187 1.00 0.00 O ATOM 782 CB ASN A 53 -20.594 5.522 10.679 1.00 0.00 C ATOM 783 CG ASN A 53 -20.826 5.339 12.177 1.00 0.00 C ATOM 784 OD1 ASN A 53 -21.941 5.090 12.618 1.00 0.00 O ATOM 785 ND2 ASN A 53 -19.796 5.438 12.995 1.00 0.00 N ATOM 0 H ASN A 53 -18.202 4.872 10.633 1.00 0.00 H new ATOM 0 HA ASN A 53 -20.590 3.387 10.524 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -19.859 6.311 10.518 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -21.520 5.847 10.204 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -19.927 5.307 13.998 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -18.869 5.645 12.624 1.00 0.00 H new ATOM 792 N ARG A 54 -19.802 4.844 7.647 1.00 0.00 N ATOM 793 CA ARG A 54 -20.045 4.869 6.197 1.00 0.00 C ATOM 794 C ARG A 54 -19.945 3.480 5.540 1.00 0.00 C ATOM 795 O ARG A 54 -20.808 3.128 4.734 1.00 0.00 O ATOM 796 CB ARG A 54 -19.076 5.895 5.588 1.00 0.00 C ATOM 797 CG ARG A 54 -19.115 6.060 4.063 1.00 0.00 C ATOM 798 CD ARG A 54 -18.166 7.203 3.670 1.00 0.00 C ATOM 799 NE ARG A 54 -17.949 7.259 2.215 1.00 0.00 N ATOM 800 CZ ARG A 54 -16.811 7.101 1.551 1.00 0.00 C ATOM 801 NH1 ARG A 54 -15.674 6.731 2.101 1.00 0.00 N ATOM 802 NH2 ARG A 54 -16.802 7.351 0.267 1.00 0.00 N ATOM 0 H ARG A 54 -19.014 5.429 7.925 1.00 0.00 H new ATOM 0 HA ARG A 54 -21.074 5.170 6.002 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -19.280 6.866 6.040 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -18.062 5.617 5.874 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -18.814 5.133 3.574 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -20.130 6.280 3.732 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -18.579 8.152 4.012 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -17.209 7.071 4.175 1.00 0.00 H new ATOM 0 HE ARG A 54 -18.776 7.442 1.647 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -15.629 6.545 3.103 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.838 6.630 1.525 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -17.656 7.659 -0.199 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.941 7.238 -0.269 1.00 0.00 H new ATOM 816 N ARG A 55 -18.930 2.681 5.895 1.00 0.00 N ATOM 817 CA ARG A 55 -18.673 1.362 5.279 1.00 0.00 C ATOM 818 C ARG A 55 -19.356 0.167 5.976 1.00 0.00 C ATOM 819 O ARG A 55 -19.734 -0.788 5.298 1.00 0.00 O ATOM 820 CB ARG A 55 -17.158 1.150 5.095 1.00 0.00 C ATOM 821 CG ARG A 55 -16.380 0.784 6.372 1.00 0.00 C ATOM 822 CD ARG A 55 -14.870 0.955 6.155 1.00 0.00 C ATOM 823 NE ARG A 55 -14.112 0.825 7.413 1.00 0.00 N ATOM 824 CZ ARG A 55 -12.794 0.766 7.537 1.00 0.00 C ATOM 825 NH1 ARG A 55 -11.984 0.746 6.498 1.00 0.00 N ATOM 826 NH2 ARG A 55 -12.271 0.739 8.741 1.00 0.00 N ATOM 0 H ARG A 55 -18.258 2.928 6.621 1.00 0.00 H new ATOM 0 HA ARG A 55 -19.152 1.388 4.300 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -17.006 0.360 4.359 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.729 2.061 4.678 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -16.708 1.416 7.197 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.598 -0.246 6.654 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.520 0.209 5.442 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.676 1.933 5.714 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.657 0.776 8.274 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.366 0.776 5.553 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.975 0.700 6.639 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.877 0.763 9.561 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.259 0.694 8.856 1.00 0.00 H new