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 48:sc= 0.493 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot 68:sc= 0.247 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 84:sc= 1.29 USER MOD Single : A 31 MET CE :methyl -171:sc= 0 (180deg=-0.125) USER MOD Single : A 32 ASN : amide:sc= 1.08 K(o=1.1,f=0) USER MOD Single : A 33 SER OG : rot -169:sc= 1.01 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= 0.663 K(o=0.66,f=-3.9!) USER MOD Single : A 47 TYR OH : rot 25:sc= 0.315 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 53 ASN : amide:sc= 0.93 K(o=0.93,f=0) USER MOD ----------------------------------------------------------------- ATOM 161 N ASP A 12 -10.169 10.453 1.900 1.00 0.00 N ATOM 162 CA ASP A 12 -11.426 10.555 1.144 1.00 0.00 C ATOM 163 C ASP A 12 -12.156 11.879 1.422 1.00 0.00 C ATOM 164 O ASP A 12 -12.598 12.145 2.545 1.00 0.00 O ATOM 165 CB ASP A 12 -12.348 9.359 1.422 1.00 0.00 C ATOM 166 CG ASP A 12 -13.293 9.097 0.239 1.00 0.00 C ATOM 167 OD1 ASP A 12 -13.988 10.041 -0.200 1.00 0.00 O ATOM 168 OD2 ASP A 12 -13.365 7.927 -0.209 1.00 0.00 O ATOM 0 HA ASP A 12 -11.160 10.539 0.087 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -11.747 8.470 1.614 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -12.932 9.549 2.322 1.00 0.00 H new ATOM 173 N ASP A 13 -12.333 12.683 0.370 1.00 0.00 N ATOM 174 CA ASP A 13 -13.082 13.941 0.401 1.00 0.00 C ATOM 175 C ASP A 13 -14.533 13.758 0.877 1.00 0.00 C ATOM 176 O ASP A 13 -15.066 14.652 1.531 1.00 0.00 O ATOM 177 CB ASP A 13 -13.051 14.566 -1.001 1.00 0.00 C ATOM 178 CG ASP A 13 -13.754 15.934 -1.041 1.00 0.00 C ATOM 179 OD1 ASP A 13 -13.164 16.923 -0.543 1.00 0.00 O ATOM 180 OD2 ASP A 13 -14.876 16.019 -1.596 1.00 0.00 O ATOM 0 H ASP A 13 -11.949 12.471 -0.551 1.00 0.00 H new ATOM 0 HA ASP A 13 -12.605 14.602 1.125 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -12.016 14.681 -1.323 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -13.532 13.891 -1.709 1.00 0.00 H new ATOM 185 N GLU A 14 -15.161 12.605 0.608 1.00 0.00 N ATOM 186 CA GLU A 14 -16.535 12.324 1.035 1.00 0.00 C ATOM 187 C GLU A 14 -16.615 12.118 2.553 1.00 0.00 C ATOM 188 O GLU A 14 -17.460 12.716 3.221 1.00 0.00 O ATOM 189 CB GLU A 14 -17.093 11.121 0.261 1.00 0.00 C ATOM 190 CG GLU A 14 -18.590 10.906 0.507 1.00 0.00 C ATOM 191 CD GLU A 14 -19.128 9.775 -0.382 1.00 0.00 C ATOM 192 OE1 GLU A 14 -18.819 8.590 -0.104 1.00 0.00 O ATOM 193 OE2 GLU A 14 -19.854 10.066 -1.362 1.00 0.00 O ATOM 0 H GLU A 14 -14.729 11.842 0.088 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.157 13.189 0.804 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -16.921 11.268 -0.805 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -16.548 10.223 0.551 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -18.760 10.663 1.556 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -19.134 11.828 0.301 1.00 0.00 H new ATOM 200 N ALA A 15 -15.700 11.322 3.119 1.00 0.00 N ATOM 201 CA ALA A 15 -15.616 11.144 4.567 1.00 0.00 C ATOM 202 C ALA A 15 -15.193 12.447 5.257 1.00 0.00 C ATOM 203 O ALA A 15 -15.836 12.847 6.223 1.00 0.00 O ATOM 204 CB ALA A 15 -14.672 9.978 4.868 1.00 0.00 C ATOM 0 H ALA A 15 -15.007 10.791 2.591 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.598 10.898 4.972 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.602 9.836 5.946 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.058 9.069 4.407 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.683 10.197 4.466 1.00 0.00 H new ATOM 210 N VAL A 16 -14.192 13.162 4.736 1.00 0.00 N ATOM 211 CA VAL A 16 -13.784 14.492 5.236 1.00 0.00 C ATOM 212 C VAL A 16 -14.976 15.467 5.279 1.00 0.00 C ATOM 213 O VAL A 16 -15.230 16.074 6.317 1.00 0.00 O ATOM 214 CB VAL A 16 -12.610 15.041 4.389 1.00 0.00 C ATOM 215 CG1 VAL A 16 -12.430 16.560 4.478 1.00 0.00 C ATOM 216 CG2 VAL A 16 -11.295 14.368 4.811 1.00 0.00 C ATOM 0 H VAL A 16 -13.632 12.837 3.948 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.435 14.387 6.263 1.00 0.00 H new ATOM 0 HB VAL A 16 -12.863 14.807 3.355 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -11.588 16.864 3.856 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -13.336 17.055 4.128 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -12.238 16.844 5.513 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.476 14.761 4.209 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.103 14.573 5.864 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.372 13.291 4.660 1.00 0.00 H new ATOM 226 N LYS A 17 -15.758 15.579 4.197 1.00 0.00 N ATOM 227 CA LYS A 17 -17.007 16.353 4.158 1.00 0.00 C ATOM 228 C LYS A 17 -18.047 15.846 5.180 1.00 0.00 C ATOM 229 O LYS A 17 -18.661 16.662 5.869 1.00 0.00 O ATOM 230 CB LYS A 17 -17.535 16.331 2.711 1.00 0.00 C ATOM 231 CG LYS A 17 -18.732 17.269 2.484 1.00 0.00 C ATOM 232 CD LYS A 17 -19.251 17.213 1.035 1.00 0.00 C ATOM 233 CE LYS A 17 -18.206 17.701 0.015 1.00 0.00 C ATOM 234 NZ LYS A 17 -18.742 17.700 -1.372 1.00 0.00 N ATOM 0 H LYS A 17 -15.537 15.127 3.310 1.00 0.00 H new ATOM 0 HA LYS A 17 -16.809 17.383 4.455 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -16.729 16.612 2.034 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -17.827 15.313 2.454 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -19.537 16.999 3.167 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -18.440 18.291 2.724 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -19.538 16.189 0.795 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -20.150 17.824 0.950 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -17.884 18.708 0.279 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -17.325 17.061 0.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -18.008 18.035 -2.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -19.026 16.734 -1.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -19.568 18.330 -1.426 1.00 0.00 H new ATOM 248 N GLU A 18 -18.195 14.532 5.369 1.00 0.00 N ATOM 249 CA GLU A 18 -19.077 13.979 6.408 1.00 0.00 C ATOM 250 C GLU A 18 -18.580 14.309 7.829 1.00 0.00 C ATOM 251 O GLU A 18 -19.399 14.661 8.670 1.00 0.00 O ATOM 252 CB GLU A 18 -19.291 12.471 6.201 1.00 0.00 C ATOM 253 CG GLU A 18 -20.450 11.942 7.060 1.00 0.00 C ATOM 254 CD GLU A 18 -20.847 10.486 6.745 1.00 0.00 C ATOM 255 OE1 GLU A 18 -20.788 10.064 5.564 1.00 0.00 O ATOM 256 OE2 GLU A 18 -21.269 9.766 7.682 1.00 0.00 O ATOM 0 H GLU A 18 -17.713 13.825 4.814 1.00 0.00 H new ATOM 0 HA GLU A 18 -20.048 14.464 6.308 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -19.497 12.273 5.149 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -18.376 11.935 6.453 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -20.172 12.013 8.112 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -21.319 12.584 6.916 1.00 0.00 H new ATOM 263 N VAL A 19 -17.269 14.307 8.099 1.00 0.00 N ATOM 264 CA VAL A 19 -16.714 14.819 9.372 1.00 0.00 C ATOM 265 C VAL A 19 -17.057 16.298 9.556 1.00 0.00 C ATOM 266 O VAL A 19 -17.470 16.694 10.642 1.00 0.00 O ATOM 267 CB VAL A 19 -15.184 14.637 9.496 1.00 0.00 C ATOM 268 CG1 VAL A 19 -14.679 15.134 10.863 1.00 0.00 C ATOM 269 CG2 VAL A 19 -14.720 13.181 9.358 1.00 0.00 C ATOM 0 H VAL A 19 -16.563 13.955 7.452 1.00 0.00 H new ATOM 0 HA VAL A 19 -17.178 14.221 10.156 1.00 0.00 H new ATOM 0 HB VAL A 19 -14.772 15.220 8.673 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.600 14.995 10.925 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -14.915 16.192 10.975 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -15.164 14.567 11.658 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -13.635 13.134 9.456 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -15.182 12.576 10.139 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.013 12.797 8.381 1.00 0.00 H new ATOM 279 N CYS A 20 -16.935 17.114 8.502 1.00 0.00 N ATOM 280 CA CYS A 20 -17.319 18.526 8.556 1.00 0.00 C ATOM 281 C CYS A 20 -18.809 18.709 8.919 1.00 0.00 C ATOM 282 O CYS A 20 -19.146 19.566 9.737 1.00 0.00 O ATOM 283 CB CYS A 20 -16.929 19.181 7.219 1.00 0.00 C ATOM 284 SG CYS A 20 -17.134 20.979 7.343 1.00 0.00 S ATOM 0 H CYS A 20 -16.571 16.816 7.597 1.00 0.00 H new ATOM 0 HA CYS A 20 -16.781 19.029 9.359 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -15.896 18.938 6.971 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -17.551 18.788 6.414 1.00 0.00 H new ATOM 0 HG CYS A 20 -16.579 21.404 8.439 1.00 0.00 H new ATOM 290 N GLU A 21 -19.684 17.858 8.375 1.00 0.00 N ATOM 291 CA GLU A 21 -21.125 17.867 8.635 1.00 0.00 C ATOM 292 C GLU A 21 -21.480 17.369 10.051 1.00 0.00 C ATOM 293 O GLU A 21 -22.146 18.086 10.801 1.00 0.00 O ATOM 294 CB GLU A 21 -21.834 17.040 7.551 1.00 0.00 C ATOM 295 CG GLU A 21 -23.360 17.148 7.632 1.00 0.00 C ATOM 296 CD GLU A 21 -24.028 16.435 6.446 1.00 0.00 C ATOM 297 OE1 GLU A 21 -24.324 15.221 6.551 1.00 0.00 O ATOM 298 OE2 GLU A 21 -24.280 17.091 5.406 1.00 0.00 O ATOM 0 H GLU A 21 -19.401 17.125 7.725 1.00 0.00 H new ATOM 0 HA GLU A 21 -21.473 18.899 8.593 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -21.501 17.374 6.568 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -21.542 15.994 7.648 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -23.710 16.711 8.567 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -23.654 18.198 7.642 1.00 0.00 H new ATOM 305 N LYS A 22 -21.044 16.162 10.444 1.00 0.00 N ATOM 306 CA LYS A 22 -21.404 15.550 11.735 1.00 0.00 C ATOM 307 C LYS A 22 -20.701 16.221 12.930 1.00 0.00 C ATOM 308 O LYS A 22 -21.336 16.499 13.949 1.00 0.00 O ATOM 309 CB LYS A 22 -21.056 14.048 11.722 1.00 0.00 C ATOM 310 CG LYS A 22 -21.893 13.198 10.746 1.00 0.00 C ATOM 311 CD LYS A 22 -21.747 11.692 11.016 1.00 0.00 C ATOM 312 CE LYS A 22 -22.431 11.195 12.306 1.00 0.00 C ATOM 313 NZ LYS A 22 -23.919 11.253 12.229 1.00 0.00 N ATOM 0 H LYS A 22 -20.430 15.580 9.874 1.00 0.00 H new ATOM 0 HA LYS A 22 -22.477 15.693 11.861 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -20.002 13.936 11.467 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -21.184 13.651 12.729 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -22.943 13.480 10.829 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -21.585 13.414 9.723 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -22.160 11.144 10.169 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -20.686 11.448 11.067 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -22.122 10.169 12.504 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -22.091 11.798 13.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -24.327 10.908 13.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -24.220 12.235 12.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -24.250 10.656 11.444 1.00 0.00 H new ATOM 327 N PHE A 23 -19.386 16.454 12.814 1.00 0.00 N ATOM 328 CA PHE A 23 -18.518 16.938 13.895 1.00 0.00 C ATOM 329 C PHE A 23 -18.449 18.476 14.012 1.00 0.00 C ATOM 330 O PHE A 23 -17.899 18.991 14.985 1.00 0.00 O ATOM 331 CB PHE A 23 -17.123 16.308 13.709 1.00 0.00 C ATOM 332 CG PHE A 23 -16.488 15.835 14.998 1.00 0.00 C ATOM 333 CD1 PHE A 23 -16.940 14.640 15.594 1.00 0.00 C ATOM 334 CD2 PHE A 23 -15.445 16.566 15.596 1.00 0.00 C ATOM 335 CE1 PHE A 23 -16.344 14.171 16.776 1.00 0.00 C ATOM 336 CE2 PHE A 23 -14.850 16.097 16.782 1.00 0.00 C ATOM 337 CZ PHE A 23 -15.296 14.899 17.372 1.00 0.00 C ATOM 0 H PHE A 23 -18.883 16.306 11.939 1.00 0.00 H new ATOM 0 HA PHE A 23 -18.953 16.625 14.844 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -17.205 15.464 13.024 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -16.465 17.038 13.238 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.747 14.084 15.140 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -15.102 17.486 15.146 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.689 13.253 17.228 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -14.049 16.658 17.241 1.00 0.00 H new ATOM 0 HZ PHE A 23 -14.835 14.539 18.280 1.00 0.00 H new ATOM 347 N GLU A 24 -18.997 19.204 13.028 1.00 0.00 N ATOM 348 CA GLU A 24 -19.197 20.668 13.039 1.00 0.00 C ATOM 349 C GLU A 24 -17.882 21.487 13.059 1.00 0.00 C ATOM 350 O GLU A 24 -17.847 22.636 13.512 1.00 0.00 O ATOM 351 CB GLU A 24 -20.180 21.099 14.152 1.00 0.00 C ATOM 352 CG GLU A 24 -21.549 20.409 14.054 1.00 0.00 C ATOM 353 CD GLU A 24 -22.525 20.984 15.090 1.00 0.00 C ATOM 354 OE1 GLU A 24 -22.556 20.494 16.245 1.00 0.00 O ATOM 355 OE2 GLU A 24 -23.276 21.934 14.756 1.00 0.00 O ATOM 0 H GLU A 24 -19.328 18.774 12.164 1.00 0.00 H new ATOM 0 HA GLU A 24 -19.657 20.910 12.081 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -19.738 20.877 15.123 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -20.321 22.179 14.105 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -21.957 20.541 13.052 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -21.433 19.337 14.213 1.00 0.00 H new ATOM 362 N CYS A 25 -16.798 20.887 12.558 1.00 0.00 N ATOM 363 CA CYS A 25 -15.454 21.478 12.431 1.00 0.00 C ATOM 364 C CYS A 25 -15.065 21.599 10.943 1.00 0.00 C ATOM 365 O CYS A 25 -15.605 20.865 10.116 1.00 0.00 O ATOM 366 CB CYS A 25 -14.467 20.599 13.220 1.00 0.00 C ATOM 367 SG CYS A 25 -14.910 20.628 14.986 1.00 0.00 S ATOM 0 H CYS A 25 -16.831 19.928 12.212 1.00 0.00 H new ATOM 0 HA CYS A 25 -15.433 22.487 12.844 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -14.493 19.576 12.844 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -13.449 20.963 13.083 1.00 0.00 H new ATOM 0 HG CYS A 25 -16.042 20.013 15.160 1.00 0.00 H new ATOM 373 N THR A 26 -14.153 22.504 10.569 1.00 0.00 N ATOM 374 CA THR A 26 -13.851 22.769 9.147 1.00 0.00 C ATOM 375 C THR A 26 -13.111 21.603 8.497 1.00 0.00 C ATOM 376 O THR A 26 -12.214 20.993 9.081 1.00 0.00 O ATOM 377 CB THR A 26 -13.103 24.087 8.928 1.00 0.00 C ATOM 378 OG1 THR A 26 -11.922 24.083 9.687 1.00 0.00 O ATOM 379 CG2 THR A 26 -13.947 25.293 9.344 1.00 0.00 C ATOM 0 H THR A 26 -13.610 23.066 11.224 1.00 0.00 H new ATOM 0 HA THR A 26 -14.817 22.873 8.653 1.00 0.00 H new ATOM 0 HB THR A 26 -12.881 24.171 7.864 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.440 24.925 9.547 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.381 26.209 9.173 1.00 0.00 H new ATOM 0 HG22 THR A 26 -14.863 25.317 8.754 1.00 0.00 H new ATOM 0 HG23 THR A 26 -14.199 25.214 10.402 1.00 0.00 H new ATOM 387 N GLU A 27 -13.470 21.315 7.247 1.00 0.00 N ATOM 388 CA GLU A 27 -12.916 20.199 6.470 1.00 0.00 C ATOM 389 C GLU A 27 -11.389 20.309 6.320 1.00 0.00 C ATOM 390 O GLU A 27 -10.664 19.325 6.430 1.00 0.00 O ATOM 391 CB GLU A 27 -13.650 20.092 5.117 1.00 0.00 C ATOM 392 CG GLU A 27 -13.275 21.095 4.015 1.00 0.00 C ATOM 393 CD GLU A 27 -13.478 22.562 4.428 1.00 0.00 C ATOM 394 OE1 GLU A 27 -14.641 23.020 4.484 1.00 0.00 O ATOM 395 OE2 GLU A 27 -12.473 23.250 4.730 1.00 0.00 O ATOM 0 H GLU A 27 -14.165 21.857 6.734 1.00 0.00 H new ATOM 0 HA GLU A 27 -13.086 19.269 7.013 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -13.485 19.088 4.726 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -14.719 20.189 5.308 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.232 20.945 3.737 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -13.874 20.889 3.128 1.00 0.00 H new ATOM 402 N SER A 28 -10.882 21.528 6.175 1.00 0.00 N ATOM 403 CA SER A 28 -9.455 21.849 6.142 1.00 0.00 C ATOM 404 C SER A 28 -8.741 21.494 7.457 1.00 0.00 C ATOM 405 O SER A 28 -7.609 21.011 7.408 1.00 0.00 O ATOM 406 CB SER A 28 -9.287 23.342 5.827 1.00 0.00 C ATOM 407 OG SER A 28 -9.886 23.697 4.585 1.00 0.00 O ATOM 0 H SER A 28 -11.474 22.353 6.073 1.00 0.00 H new ATOM 0 HA SER A 28 -8.990 21.244 5.363 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.733 23.933 6.627 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.226 23.590 5.801 1.00 0.00 H new ATOM 0 HG SER A 28 -10.841 23.872 4.720 1.00 0.00 H new ATOM 413 N GLU A 29 -9.384 21.655 8.623 1.00 0.00 N ATOM 414 CA GLU A 29 -8.792 21.240 9.903 1.00 0.00 C ATOM 415 C GLU A 29 -8.855 19.714 10.069 1.00 0.00 C ATOM 416 O GLU A 29 -7.892 19.116 10.553 1.00 0.00 O ATOM 417 CB GLU A 29 -9.469 21.949 11.083 1.00 0.00 C ATOM 418 CG GLU A 29 -9.111 23.438 11.178 1.00 0.00 C ATOM 419 CD GLU A 29 -7.651 23.656 11.607 1.00 0.00 C ATOM 420 OE1 GLU A 29 -7.354 23.555 12.821 1.00 0.00 O ATOM 421 OE2 GLU A 29 -6.793 23.950 10.739 1.00 0.00 O ATOM 0 H GLU A 29 -10.313 22.069 8.706 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.743 21.535 9.895 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.550 21.847 10.988 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.182 21.453 12.010 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.279 23.913 10.211 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.775 23.925 11.892 1.00 0.00 H new ATOM 428 N VAL A 30 -9.941 19.076 9.605 1.00 0.00 N ATOM 429 CA VAL A 30 -10.042 17.604 9.542 1.00 0.00 C ATOM 430 C VAL A 30 -8.888 17.021 8.715 1.00 0.00 C ATOM 431 O VAL A 30 -8.199 16.113 9.183 1.00 0.00 O ATOM 432 CB VAL A 30 -11.399 17.127 8.973 1.00 0.00 C ATOM 433 CG1 VAL A 30 -11.476 15.595 8.849 1.00 0.00 C ATOM 434 CG2 VAL A 30 -12.574 17.607 9.839 1.00 0.00 C ATOM 0 H VAL A 30 -10.771 19.560 9.264 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.974 17.238 10.567 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.472 17.565 7.978 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.448 15.311 8.445 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.689 15.244 8.182 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -11.346 15.143 9.832 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.511 17.253 9.409 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.466 17.212 10.849 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.579 18.696 9.874 1.00 0.00 H new ATOM 444 N MET A 31 -8.637 17.568 7.516 1.00 0.00 N ATOM 445 CA MET A 31 -7.507 17.157 6.672 1.00 0.00 C ATOM 446 C MET A 31 -6.154 17.436 7.332 1.00 0.00 C ATOM 447 O MET A 31 -5.292 16.562 7.297 1.00 0.00 O ATOM 448 CB MET A 31 -7.586 17.825 5.290 1.00 0.00 C ATOM 449 CG MET A 31 -8.756 17.252 4.481 1.00 0.00 C ATOM 450 SD MET A 31 -8.861 17.787 2.753 1.00 0.00 S ATOM 451 CE MET A 31 -9.300 19.527 2.994 1.00 0.00 C ATOM 0 H MET A 31 -9.210 18.305 7.106 1.00 0.00 H new ATOM 0 HA MET A 31 -7.583 16.077 6.544 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.710 18.902 5.407 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.652 17.668 4.750 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.688 16.164 4.501 1.00 0.00 H new ATOM 0 HG3 MET A 31 -9.686 17.522 4.982 1.00 0.00 H new ATOM 0 HE1 MET A 31 -9.561 19.973 2.034 1.00 0.00 H new ATOM 0 HE2 MET A 31 -10.152 19.597 3.670 1.00 0.00 H new ATOM 0 HE3 MET A 31 -8.452 20.060 3.423 1.00 0.00 H new ATOM 461 N ASN A 32 -5.964 18.587 7.987 1.00 0.00 N ATOM 462 CA ASN A 32 -4.710 18.888 8.687 1.00 0.00 C ATOM 463 C ASN A 32 -4.343 17.804 9.716 1.00 0.00 C ATOM 464 O ASN A 32 -3.236 17.270 9.646 1.00 0.00 O ATOM 465 CB ASN A 32 -4.749 20.286 9.329 1.00 0.00 C ATOM 466 CG ASN A 32 -4.142 21.341 8.406 1.00 0.00 C ATOM 467 OD1 ASN A 32 -2.966 21.674 8.510 1.00 0.00 O ATOM 468 ND2 ASN A 32 -4.901 21.869 7.465 1.00 0.00 N ATOM 0 H ASN A 32 -6.664 19.326 8.047 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.919 18.889 7.937 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.780 20.553 9.560 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.204 20.270 10.273 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.510 22.557 6.821 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.878 21.590 7.382 1.00 0.00 H new ATOM 475 N SER A 33 -5.251 17.394 10.608 1.00 0.00 N ATOM 476 CA SER A 33 -4.937 16.344 11.600 1.00 0.00 C ATOM 477 C SER A 33 -4.590 14.976 10.978 1.00 0.00 C ATOM 478 O SER A 33 -3.889 14.179 11.597 1.00 0.00 O ATOM 479 CB SER A 33 -6.080 16.137 12.600 1.00 0.00 C ATOM 480 OG SER A 33 -6.394 17.334 13.288 1.00 0.00 O ATOM 0 H SER A 33 -6.200 17.764 10.669 1.00 0.00 H new ATOM 0 HA SER A 33 -4.051 16.721 12.110 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.964 15.777 12.074 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.801 15.366 13.318 1.00 0.00 H new ATOM 0 HG SER A 33 -6.997 17.134 14.034 1.00 0.00 H new ATOM 486 N LEU A 34 -5.057 14.717 9.751 1.00 0.00 N ATOM 487 CA LEU A 34 -4.797 13.483 9.002 1.00 0.00 C ATOM 488 C LEU A 34 -3.521 13.566 8.139 1.00 0.00 C ATOM 489 O LEU A 34 -2.948 12.528 7.801 1.00 0.00 O ATOM 490 CB LEU A 34 -6.041 13.194 8.138 1.00 0.00 C ATOM 491 CG LEU A 34 -7.308 12.861 8.961 1.00 0.00 C ATOM 492 CD1 LEU A 34 -8.572 12.991 8.101 1.00 0.00 C ATOM 493 CD2 LEU A 34 -7.225 11.447 9.557 1.00 0.00 C ATOM 0 H LEU A 34 -5.641 15.378 9.239 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.616 12.668 9.703 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.245 14.061 7.509 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.823 12.360 7.471 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.365 13.580 9.778 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.448 12.752 8.703 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.656 14.012 7.729 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.511 12.302 7.259 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.129 11.240 10.130 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -7.131 10.718 8.752 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.356 11.379 10.212 1.00 0.00 H new ATOM 505 N TYR A 35 -3.063 14.778 7.796 1.00 0.00 N ATOM 506 CA TYR A 35 -1.951 15.017 6.860 1.00 0.00 C ATOM 507 C TYR A 35 -0.659 15.514 7.544 1.00 0.00 C ATOM 508 O TYR A 35 0.439 15.172 7.108 1.00 0.00 O ATOM 509 CB TYR A 35 -2.437 16.035 5.815 1.00 0.00 C ATOM 510 CG TYR A 35 -1.480 16.262 4.659 1.00 0.00 C ATOM 511 CD1 TYR A 35 -1.397 15.315 3.620 1.00 0.00 C ATOM 512 CD2 TYR A 35 -0.678 17.420 4.620 1.00 0.00 C ATOM 513 CE1 TYR A 35 -0.515 15.520 2.541 1.00 0.00 C ATOM 514 CE2 TYR A 35 0.210 17.629 3.547 1.00 0.00 C ATOM 515 CZ TYR A 35 0.295 16.679 2.502 1.00 0.00 C ATOM 516 OH TYR A 35 1.150 16.879 1.460 1.00 0.00 O ATOM 0 H TYR A 35 -3.463 15.639 8.169 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.680 14.067 6.399 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -3.394 15.697 5.416 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.617 16.988 6.312 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.012 14.428 3.651 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.744 18.149 5.414 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.457 14.793 1.744 1.00 0.00 H new ATOM 0 HE2 TYR A 35 0.827 18.515 3.522 1.00 0.00 H new ATOM 0 HH TYR A 35 1.630 17.724 1.588 1.00 0.00 H new ATOM 570 N GLN A 40 -4.519 10.635 16.500 1.00 0.00 N ATOM 571 CA GLN A 40 -5.171 10.582 17.817 1.00 0.00 C ATOM 572 C GLN A 40 -5.931 11.882 18.153 1.00 0.00 C ATOM 573 O GLN A 40 -6.656 11.937 19.148 1.00 0.00 O ATOM 574 CB GLN A 40 -4.114 10.294 18.895 1.00 0.00 C ATOM 575 CG GLN A 40 -3.437 8.919 18.727 1.00 0.00 C ATOM 576 CD GLN A 40 -2.175 8.804 19.580 1.00 0.00 C ATOM 577 OE1 GLN A 40 -2.132 8.138 20.610 1.00 0.00 O ATOM 578 NE2 GLN A 40 -1.102 9.461 19.190 1.00 0.00 N ATOM 0 HA GLN A 40 -5.910 9.782 17.790 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.352 11.073 18.866 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.583 10.344 19.878 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.138 8.132 19.005 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.183 8.764 17.678 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.127 10.017 18.335 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.246 9.413 19.742 1.00 0.00 H new ATOM 587 N ASP A 41 -5.789 12.928 17.331 1.00 0.00 N ATOM 588 CA ASP A 41 -6.578 14.159 17.409 1.00 0.00 C ATOM 589 C ASP A 41 -8.074 13.893 17.166 1.00 0.00 C ATOM 590 O ASP A 41 -8.448 13.049 16.346 1.00 0.00 O ATOM 591 CB ASP A 41 -6.034 15.153 16.379 1.00 0.00 C ATOM 592 CG ASP A 41 -6.855 16.447 16.342 1.00 0.00 C ATOM 593 OD1 ASP A 41 -6.639 17.320 17.214 1.00 0.00 O ATOM 594 OD2 ASP A 41 -7.711 16.572 15.435 1.00 0.00 O ATOM 0 H ASP A 41 -5.105 12.940 16.575 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.489 14.573 18.413 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.996 15.388 16.615 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.039 14.692 15.392 1.00 0.00 H new ATOM 599 N GLN A 42 -8.942 14.642 17.849 1.00 0.00 N ATOM 600 CA GLN A 42 -10.398 14.486 17.800 1.00 0.00 C ATOM 601 C GLN A 42 -10.959 14.510 16.368 1.00 0.00 C ATOM 602 O GLN A 42 -11.873 13.741 16.084 1.00 0.00 O ATOM 603 CB GLN A 42 -11.072 15.582 18.652 1.00 0.00 C ATOM 604 CG GLN A 42 -10.955 15.380 20.178 1.00 0.00 C ATOM 605 CD GLN A 42 -9.573 15.644 20.792 1.00 0.00 C ATOM 606 OE1 GLN A 42 -8.666 16.205 20.184 1.00 0.00 O ATOM 607 NE2 GLN A 42 -9.350 15.240 22.026 1.00 0.00 N ATOM 0 H GLN A 42 -8.644 15.395 18.469 1.00 0.00 H new ATOM 0 HA GLN A 42 -10.625 13.501 18.209 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -10.633 16.545 18.393 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -12.128 15.631 18.386 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -11.678 16.034 20.667 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -11.244 14.355 20.411 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -10.089 14.772 22.551 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -8.439 15.396 22.457 1.00 0.00 H new ATOM 616 N LEU A 43 -10.404 15.310 15.447 1.00 0.00 N ATOM 617 CA LEU A 43 -10.885 15.366 14.058 1.00 0.00 C ATOM 618 C LEU A 43 -10.434 14.156 13.226 1.00 0.00 C ATOM 619 O LEU A 43 -11.167 13.700 12.350 1.00 0.00 O ATOM 620 CB LEU A 43 -10.440 16.680 13.391 1.00 0.00 C ATOM 621 CG LEU A 43 -10.779 17.972 14.161 1.00 0.00 C ATOM 622 CD1 LEU A 43 -10.388 19.190 13.314 1.00 0.00 C ATOM 623 CD2 LEU A 43 -12.267 18.063 14.519 1.00 0.00 C ATOM 0 H LEU A 43 -9.618 15.930 15.640 1.00 0.00 H new ATOM 0 HA LEU A 43 -11.974 15.333 14.095 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.361 16.642 13.240 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -10.898 16.737 12.403 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.214 17.955 15.093 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -10.628 20.104 13.858 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -9.318 19.161 13.107 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -10.940 19.172 12.374 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -12.455 18.990 15.060 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -12.862 18.049 13.606 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.543 17.215 15.146 1.00 0.00 H new ATOM 635 N ALA A 44 -9.256 13.598 13.521 1.00 0.00 N ATOM 636 CA ALA A 44 -8.787 12.350 12.923 1.00 0.00 C ATOM 637 C ALA A 44 -9.517 11.124 13.507 1.00 0.00 C ATOM 638 O ALA A 44 -9.882 10.209 12.769 1.00 0.00 O ATOM 639 CB ALA A 44 -7.272 12.260 13.112 1.00 0.00 C ATOM 0 H ALA A 44 -8.598 14.005 14.186 1.00 0.00 H new ATOM 0 HA ALA A 44 -9.016 12.350 11.857 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.905 11.333 12.671 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.793 13.109 12.624 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.037 12.274 14.176 1.00 0.00 H new ATOM 645 N VAL A 45 -9.808 11.138 14.810 1.00 0.00 N ATOM 646 CA VAL A 45 -10.681 10.158 15.474 1.00 0.00 C ATOM 647 C VAL A 45 -12.103 10.218 14.891 1.00 0.00 C ATOM 648 O VAL A 45 -12.656 9.170 14.561 1.00 0.00 O ATOM 649 CB VAL A 45 -10.674 10.352 17.010 1.00 0.00 C ATOM 650 CG1 VAL A 45 -11.757 9.525 17.724 1.00 0.00 C ATOM 651 CG2 VAL A 45 -9.304 9.952 17.589 1.00 0.00 C ATOM 0 H VAL A 45 -9.438 11.843 15.448 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.289 9.160 15.280 1.00 0.00 H new ATOM 0 HB VAL A 45 -10.881 11.408 17.184 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.702 9.703 18.798 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -12.740 9.819 17.357 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -11.597 8.466 17.523 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -9.311 10.093 18.670 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.104 8.905 17.360 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -8.526 10.575 17.147 1.00 0.00 H new ATOM 661 N ALA A 46 -12.665 11.416 14.674 1.00 0.00 N ATOM 662 CA ALA A 46 -13.928 11.601 13.961 1.00 0.00 C ATOM 663 C ALA A 46 -13.877 10.989 12.553 1.00 0.00 C ATOM 664 O ALA A 46 -14.754 10.204 12.213 1.00 0.00 O ATOM 665 CB ALA A 46 -14.272 13.095 13.928 1.00 0.00 C ATOM 0 H ALA A 46 -12.248 12.290 14.994 1.00 0.00 H new ATOM 0 HA ALA A 46 -14.720 11.072 14.491 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.213 13.240 13.398 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.369 13.469 14.947 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.479 13.640 13.416 1.00 0.00 H new ATOM 671 N TYR A 47 -12.830 11.254 11.763 1.00 0.00 N ATOM 672 CA TYR A 47 -12.631 10.625 10.449 1.00 0.00 C ATOM 673 C TYR A 47 -12.582 9.088 10.522 1.00 0.00 C ATOM 674 O TYR A 47 -13.284 8.426 9.763 1.00 0.00 O ATOM 675 CB TYR A 47 -11.375 11.206 9.787 1.00 0.00 C ATOM 676 CG TYR A 47 -11.050 10.606 8.431 1.00 0.00 C ATOM 677 CD1 TYR A 47 -11.604 11.153 7.259 1.00 0.00 C ATOM 678 CD2 TYR A 47 -10.172 9.507 8.341 1.00 0.00 C ATOM 679 CE1 TYR A 47 -11.286 10.601 6.002 1.00 0.00 C ATOM 680 CE2 TYR A 47 -9.859 8.947 7.089 1.00 0.00 C ATOM 681 CZ TYR A 47 -10.419 9.492 5.913 1.00 0.00 C ATOM 682 OH TYR A 47 -10.118 8.962 4.695 1.00 0.00 O ATOM 0 H TYR A 47 -12.094 11.913 12.017 1.00 0.00 H new ATOM 0 HA TYR A 47 -13.498 10.858 9.831 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -11.503 12.283 9.674 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -10.525 11.054 10.452 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -12.274 11.997 7.323 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.737 9.092 9.238 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.707 11.028 5.104 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -9.191 8.101 7.027 1.00 0.00 H new ATOM 0 HH TYR A 47 -10.228 9.648 4.004 1.00 0.00 H new ATOM 692 N HIS A 48 -11.832 8.506 11.459 1.00 0.00 N ATOM 693 CA HIS A 48 -11.782 7.051 11.657 1.00 0.00 C ATOM 694 C HIS A 48 -13.178 6.452 11.948 1.00 0.00 C ATOM 695 O HIS A 48 -13.597 5.492 11.295 1.00 0.00 O ATOM 696 CB HIS A 48 -10.774 6.756 12.783 1.00 0.00 C ATOM 697 CG HIS A 48 -10.631 5.286 13.100 1.00 0.00 C ATOM 698 ND1 HIS A 48 -9.786 4.393 12.478 1.00 0.00 N ATOM 699 CD2 HIS A 48 -11.317 4.590 14.062 1.00 0.00 C ATOM 700 CE1 HIS A 48 -9.961 3.190 13.053 1.00 0.00 C ATOM 701 NE2 HIS A 48 -10.886 3.256 14.030 1.00 0.00 N ATOM 0 H HIS A 48 -11.240 9.028 12.105 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.451 6.569 10.737 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.800 7.154 12.500 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.085 7.285 13.684 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -12.061 4.999 14.729 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -9.432 2.292 12.770 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -11.207 2.492 14.625 1.00 0.00 H new ATOM 709 N LEU A 49 -13.932 7.064 12.877 1.00 0.00 N ATOM 710 CA LEU A 49 -15.302 6.669 13.229 1.00 0.00 C ATOM 711 C LEU A 49 -16.282 6.874 12.063 1.00 0.00 C ATOM 712 O LEU A 49 -17.188 6.070 11.863 1.00 0.00 O ATOM 713 CB LEU A 49 -15.746 7.489 14.460 1.00 0.00 C ATOM 714 CG LEU A 49 -14.979 7.170 15.763 1.00 0.00 C ATOM 715 CD1 LEU A 49 -15.246 8.269 16.803 1.00 0.00 C ATOM 716 CD2 LEU A 49 -15.377 5.801 16.335 1.00 0.00 C ATOM 0 H LEU A 49 -13.597 7.864 13.414 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.311 5.604 13.459 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -15.627 8.549 14.235 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -16.809 7.317 14.629 1.00 0.00 H new ATOM 0 HG LEU A 49 -13.915 7.135 15.527 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -14.704 8.041 17.721 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -14.910 9.229 16.412 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -16.314 8.317 17.015 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -14.817 5.612 17.251 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -16.445 5.795 16.555 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -15.153 5.023 15.606 1.00 0.00 H new ATOM 728 N ILE A 50 -16.115 7.941 11.279 1.00 0.00 N ATOM 729 CA ILE A 50 -17.000 8.283 10.151 1.00 0.00 C ATOM 730 C ILE A 50 -16.736 7.413 8.922 1.00 0.00 C ATOM 731 O ILE A 50 -17.686 7.068 8.227 1.00 0.00 O ATOM 732 CB ILE A 50 -16.970 9.811 9.919 1.00 0.00 C ATOM 733 CG1 ILE A 50 -17.840 10.418 11.050 1.00 0.00 C ATOM 734 CG2 ILE A 50 -17.482 10.230 8.532 1.00 0.00 C ATOM 735 CD1 ILE A 50 -17.878 11.943 11.112 1.00 0.00 C ATOM 0 H ILE A 50 -15.351 8.605 11.407 1.00 0.00 H new ATOM 0 HA ILE A 50 -18.033 8.039 10.397 1.00 0.00 H new ATOM 0 HB ILE A 50 -15.943 10.176 9.945 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -18.860 10.052 10.934 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -17.474 10.043 12.006 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -17.433 11.315 8.438 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -16.863 9.771 7.762 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -18.514 9.902 8.411 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -18.515 12.258 11.939 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -16.869 12.326 11.265 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -18.277 12.335 10.177 1.00 0.00 H new ATOM 747 N ILE A 51 -15.498 6.980 8.683 1.00 0.00 N ATOM 748 CA ILE A 51 -15.185 5.952 7.668 1.00 0.00 C ATOM 749 C ILE A 51 -15.901 4.640 8.043 1.00 0.00 C ATOM 750 O ILE A 51 -16.503 4.010 7.174 1.00 0.00 O ATOM 751 CB ILE A 51 -13.645 5.790 7.558 1.00 0.00 C ATOM 752 CG1 ILE A 51 -12.983 6.976 6.810 1.00 0.00 C ATOM 753 CG2 ILE A 51 -13.223 4.450 6.927 1.00 0.00 C ATOM 754 CD1 ILE A 51 -13.133 6.966 5.283 1.00 0.00 C ATOM 0 H ILE A 51 -14.679 7.326 9.183 1.00 0.00 H new ATOM 0 HA ILE A 51 -15.547 6.250 6.684 1.00 0.00 H new ATOM 0 HB ILE A 51 -13.281 5.791 8.585 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -13.407 7.905 7.192 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.920 6.987 7.052 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.135 4.397 6.878 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -13.599 3.627 7.535 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -13.636 4.376 5.921 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -12.634 7.839 4.863 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.681 6.060 4.879 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -14.191 6.992 5.021 1.00 0.00 H new ATOM 766 N ASP A 52 -15.910 4.256 9.323 1.00 0.00 N ATOM 767 CA ASP A 52 -16.646 3.075 9.802 1.00 0.00 C ATOM 768 C ASP A 52 -18.175 3.236 9.676 1.00 0.00 C ATOM 769 O ASP A 52 -18.848 2.307 9.232 1.00 0.00 O ATOM 770 CB ASP A 52 -16.243 2.763 11.247 1.00 0.00 C ATOM 771 CG ASP A 52 -16.765 1.388 11.690 1.00 0.00 C ATOM 772 OD1 ASP A 52 -16.141 0.366 11.317 1.00 0.00 O ATOM 773 OD2 ASP A 52 -17.777 1.332 12.428 1.00 0.00 O ATOM 0 H ASP A 52 -15.408 4.753 10.059 1.00 0.00 H new ATOM 0 HA ASP A 52 -16.374 2.236 9.162 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -15.157 2.788 11.337 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -16.635 3.534 11.910 1.00 0.00 H new ATOM 778 N ASN A 53 -18.733 4.420 9.972 1.00 0.00 N ATOM 779 CA ASN A 53 -20.147 4.731 9.697 1.00 0.00 C ATOM 780 C ASN A 53 -20.454 4.552 8.198 1.00 0.00 C ATOM 781 O ASN A 53 -21.316 3.751 7.834 1.00 0.00 O ATOM 782 CB ASN A 53 -20.523 6.152 10.172 1.00 0.00 C ATOM 783 CG ASN A 53 -20.892 6.220 11.651 1.00 0.00 C ATOM 784 OD1 ASN A 53 -22.042 6.459 12.001 1.00 0.00 O ATOM 785 ND2 ASN A 53 -19.954 6.036 12.561 1.00 0.00 N ATOM 0 H ASN A 53 -18.220 5.187 10.407 1.00 0.00 H new ATOM 0 HA ASN A 53 -20.759 4.029 10.264 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -19.685 6.823 9.983 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -21.362 6.515 9.579 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -20.187 6.093 13.552 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -18.996 5.837 12.273 1.00 0.00 H new ATOM 792 N ARG A 54 -19.694 5.239 7.339 1.00 0.00 N ATOM 793 CA ARG A 54 -19.809 5.251 5.876 1.00 0.00 C ATOM 794 C ARG A 54 -19.711 3.855 5.232 1.00 0.00 C ATOM 795 O ARG A 54 -20.413 3.581 4.258 1.00 0.00 O ATOM 796 CB ARG A 54 -18.715 6.203 5.367 1.00 0.00 C ATOM 797 CG ARG A 54 -18.639 6.380 3.845 1.00 0.00 C ATOM 798 CD ARG A 54 -17.495 7.348 3.524 1.00 0.00 C ATOM 799 NE ARG A 54 -17.300 7.464 2.071 1.00 0.00 N ATOM 800 CZ ARG A 54 -16.188 7.296 1.372 1.00 0.00 C ATOM 801 NH1 ARG A 54 -15.044 6.890 1.879 1.00 0.00 N ATOM 802 NH2 ARG A 54 -16.218 7.568 0.094 1.00 0.00 N ATOM 0 H ARG A 54 -18.936 5.838 7.666 1.00 0.00 H new ATOM 0 HA ARG A 54 -20.803 5.594 5.588 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -18.872 7.182 5.820 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -17.750 5.839 5.720 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -18.469 5.419 3.360 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -19.582 6.768 3.461 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -17.714 8.329 3.945 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -16.575 6.998 3.992 1.00 0.00 H new ATOM 0 HE ARG A 54 -18.131 7.706 1.531 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -14.973 6.681 2.875 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.228 6.784 1.276 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -17.081 7.899 -0.337 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.378 7.449 -0.473 1.00 0.00 H new ATOM 816 N ARG A 55 -18.875 2.972 5.788 1.00 0.00 N ATOM 817 CA ARG A 55 -18.674 1.593 5.313 1.00 0.00 C ATOM 818 C ARG A 55 -19.669 0.583 5.906 1.00 0.00 C ATOM 819 O ARG A 55 -20.280 -0.184 5.162 1.00 0.00 O ATOM 820 CB ARG A 55 -17.233 1.144 5.612 1.00 0.00 C ATOM 821 CG ARG A 55 -16.210 1.844 4.698 1.00 0.00 C ATOM 822 CD ARG A 55 -14.766 1.519 5.103 1.00 0.00 C ATOM 823 NE ARG A 55 -14.455 0.079 4.987 1.00 0.00 N ATOM 824 CZ ARG A 55 -14.162 -0.596 3.878 1.00 0.00 C ATOM 825 NH1 ARG A 55 -14.129 -0.021 2.693 1.00 0.00 N ATOM 826 NH2 ARG A 55 -13.892 -1.884 3.946 1.00 0.00 N ATOM 0 H ARG A 55 -18.303 3.199 6.602 1.00 0.00 H new ATOM 0 HA ARG A 55 -18.856 1.608 4.238 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -16.995 1.359 6.654 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -17.155 0.064 5.483 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -16.376 1.537 3.665 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.365 2.922 4.738 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.080 2.087 4.475 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.599 1.842 6.131 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.466 -0.458 5.854 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -14.332 0.975 2.603 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -13.900 -0.571 1.865 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.908 -2.362 4.847 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.667 -2.403 3.097 1.00 0.00 H new