USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 THR OG1 : rot -84:sc= 1.09 USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 CYS SG : rot 38:sc= 0.516 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot 69:sc= 0.226 USER MOD Single : A 31 MET CE :methyl -178:sc= 0 (180deg=-0.00889) USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot -173:sc= 1.28 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.0611 X(o=-0.061,f=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HE2:sc= 0.419 K(o=0.42,f=-2.4!) USER MOD Single : A 53 ASN : amide:sc= 1.04 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 161 N ASP A 12 -10.859 10.208 2.589 1.00 0.00 N ATOM 162 CA ASP A 12 -12.016 9.971 1.717 1.00 0.00 C ATOM 163 C ASP A 12 -12.726 11.314 1.541 1.00 0.00 C ATOM 164 O ASP A 12 -13.158 11.908 2.530 1.00 0.00 O ATOM 165 CB ASP A 12 -12.968 8.945 2.350 1.00 0.00 C ATOM 166 CG ASP A 12 -14.065 8.424 1.416 1.00 0.00 C ATOM 167 OD1 ASP A 12 -14.683 9.229 0.690 1.00 0.00 O ATOM 168 OD2 ASP A 12 -14.372 7.209 1.491 1.00 0.00 O ATOM 0 HA ASP A 12 -11.697 9.570 0.755 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.382 8.098 2.707 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -13.438 9.397 3.223 1.00 0.00 H new ATOM 173 N ASP A 13 -12.861 11.795 0.307 1.00 0.00 N ATOM 174 CA ASP A 13 -13.495 13.086 0.026 1.00 0.00 C ATOM 175 C ASP A 13 -14.960 13.150 0.493 1.00 0.00 C ATOM 176 O ASP A 13 -15.461 14.243 0.758 1.00 0.00 O ATOM 177 CB ASP A 13 -13.358 13.429 -1.466 1.00 0.00 C ATOM 178 CG ASP A 13 -14.178 12.508 -2.386 1.00 0.00 C ATOM 179 OD1 ASP A 13 -13.661 11.431 -2.769 1.00 0.00 O ATOM 180 OD2 ASP A 13 -15.317 12.887 -2.756 1.00 0.00 O ATOM 0 H ASP A 13 -12.536 11.304 -0.526 1.00 0.00 H new ATOM 0 HA ASP A 13 -12.968 13.841 0.609 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -13.673 14.461 -1.624 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -12.307 13.370 -1.749 1.00 0.00 H new ATOM 185 N GLU A 14 -15.626 12.000 0.665 1.00 0.00 N ATOM 186 CA GLU A 14 -16.993 11.931 1.191 1.00 0.00 C ATOM 187 C GLU A 14 -17.032 11.947 2.726 1.00 0.00 C ATOM 188 O GLU A 14 -17.846 12.663 3.312 1.00 0.00 O ATOM 189 CB GLU A 14 -17.746 10.716 0.634 1.00 0.00 C ATOM 190 CG GLU A 14 -17.887 10.746 -0.894 1.00 0.00 C ATOM 191 CD GLU A 14 -18.756 9.585 -1.398 1.00 0.00 C ATOM 192 OE1 GLU A 14 -19.998 9.630 -1.222 1.00 0.00 O ATOM 193 OE2 GLU A 14 -18.211 8.606 -1.957 1.00 0.00 O ATOM 0 H GLU A 14 -15.228 11.088 0.442 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.503 12.832 0.850 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -17.223 9.806 0.927 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -18.738 10.673 1.084 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -18.329 11.694 -1.202 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -16.900 10.690 -1.353 1.00 0.00 H new ATOM 200 N ALA A 15 -16.116 11.240 3.401 1.00 0.00 N ATOM 201 CA ALA A 15 -15.999 11.343 4.860 1.00 0.00 C ATOM 202 C ALA A 15 -15.492 12.730 5.279 1.00 0.00 C ATOM 203 O ALA A 15 -16.043 13.307 6.213 1.00 0.00 O ATOM 204 CB ALA A 15 -15.100 10.221 5.388 1.00 0.00 C ATOM 0 H ALA A 15 -15.453 10.598 2.966 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.987 11.224 5.304 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -15.016 10.302 6.472 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.533 9.255 5.128 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.110 10.307 4.940 1.00 0.00 H new ATOM 210 N VAL A 16 -14.517 13.295 4.554 1.00 0.00 N ATOM 211 CA VAL A 16 -14.012 14.670 4.751 1.00 0.00 C ATOM 212 C VAL A 16 -15.112 15.719 4.492 1.00 0.00 C ATOM 213 O VAL A 16 -15.147 16.742 5.176 1.00 0.00 O ATOM 214 CB VAL A 16 -12.744 14.940 3.906 1.00 0.00 C ATOM 215 CG1 VAL A 16 -12.285 16.408 3.951 1.00 0.00 C ATOM 216 CG2 VAL A 16 -11.568 14.086 4.420 1.00 0.00 C ATOM 0 H VAL A 16 -14.044 12.802 3.797 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.721 14.763 5.797 1.00 0.00 H new ATOM 0 HB VAL A 16 -13.017 14.686 2.882 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -11.392 16.529 3.338 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -13.078 17.049 3.567 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -12.059 16.687 4.980 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.682 14.286 3.817 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.363 14.338 5.460 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.826 13.030 4.347 1.00 0.00 H new ATOM 226 N LYS A 17 -16.064 15.458 3.583 1.00 0.00 N ATOM 227 CA LYS A 17 -17.262 16.298 3.437 1.00 0.00 C ATOM 228 C LYS A 17 -18.209 16.130 4.643 1.00 0.00 C ATOM 229 O LYS A 17 -18.610 17.126 5.248 1.00 0.00 O ATOM 230 CB LYS A 17 -17.946 15.976 2.094 1.00 0.00 C ATOM 231 CG LYS A 17 -19.167 16.867 1.813 1.00 0.00 C ATOM 232 CD LYS A 17 -19.765 16.538 0.436 1.00 0.00 C ATOM 233 CE LYS A 17 -21.026 17.358 0.119 1.00 0.00 C ATOM 234 NZ LYS A 17 -20.731 18.796 -0.141 1.00 0.00 N ATOM 0 H LYS A 17 -16.027 14.670 2.937 1.00 0.00 H new ATOM 0 HA LYS A 17 -16.975 17.349 3.426 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -17.223 16.095 1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -18.257 14.931 2.092 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -19.919 16.719 2.588 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -18.875 17.917 1.848 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -19.015 16.722 -0.333 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -20.009 15.476 0.396 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -21.522 16.930 -0.752 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -21.723 17.280 0.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -21.617 19.300 -0.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -20.283 19.216 0.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -20.088 18.877 -0.954 1.00 0.00 H new ATOM 248 N GLU A 18 -18.529 14.890 5.036 1.00 0.00 N ATOM 249 CA GLU A 18 -19.486 14.613 6.120 1.00 0.00 C ATOM 250 C GLU A 18 -18.976 15.059 7.502 1.00 0.00 C ATOM 251 O GLU A 18 -19.706 15.739 8.215 1.00 0.00 O ATOM 252 CB GLU A 18 -19.882 13.125 6.103 1.00 0.00 C ATOM 253 CG GLU A 18 -21.038 12.833 7.075 1.00 0.00 C ATOM 254 CD GLU A 18 -21.607 11.413 6.911 1.00 0.00 C ATOM 255 OE1 GLU A 18 -22.026 11.044 5.787 1.00 0.00 O ATOM 256 OE2 GLU A 18 -21.687 10.675 7.920 1.00 0.00 O ATOM 0 H GLU A 18 -18.133 14.050 4.613 1.00 0.00 H new ATOM 0 HA GLU A 18 -20.377 15.214 5.935 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -20.174 12.838 5.093 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -19.019 12.516 6.370 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -20.688 12.964 8.099 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -21.834 13.560 6.915 1.00 0.00 H new ATOM 263 N VAL A 19 -17.719 14.775 7.868 1.00 0.00 N ATOM 264 CA VAL A 19 -17.089 15.192 9.145 1.00 0.00 C ATOM 265 C VAL A 19 -17.154 16.708 9.395 1.00 0.00 C ATOM 266 O VAL A 19 -17.156 17.135 10.548 1.00 0.00 O ATOM 267 CB VAL A 19 -15.632 14.672 9.214 1.00 0.00 C ATOM 268 CG1 VAL A 19 -14.713 15.406 8.236 1.00 0.00 C ATOM 269 CG2 VAL A 19 -15.035 14.706 10.627 1.00 0.00 C ATOM 0 H VAL A 19 -17.089 14.235 7.274 1.00 0.00 H new ATOM 0 HA VAL A 19 -17.671 14.739 9.948 1.00 0.00 H new ATOM 0 HB VAL A 19 -15.693 13.625 8.918 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.701 15.008 8.319 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -15.077 15.263 7.218 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -14.705 16.470 8.473 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -14.013 14.328 10.599 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -15.032 15.732 10.996 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.635 14.083 11.290 1.00 0.00 H new ATOM 279 N CYS A 20 -17.272 17.524 8.340 1.00 0.00 N ATOM 280 CA CYS A 20 -17.434 18.970 8.472 1.00 0.00 C ATOM 281 C CYS A 20 -18.772 19.347 9.148 1.00 0.00 C ATOM 282 O CYS A 20 -18.791 20.186 10.049 1.00 0.00 O ATOM 283 CB CYS A 20 -17.253 19.604 7.086 1.00 0.00 C ATOM 284 SG CYS A 20 -17.217 21.410 7.262 1.00 0.00 S ATOM 0 H CYS A 20 -17.257 17.197 7.374 1.00 0.00 H new ATOM 0 HA CYS A 20 -16.670 19.369 9.139 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -16.328 19.252 6.629 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -18.068 19.306 6.426 1.00 0.00 H new ATOM 0 HG CYS A 20 -16.582 21.727 8.351 1.00 0.00 H new ATOM 290 N GLU A 21 -19.876 18.691 8.768 1.00 0.00 N ATOM 291 CA GLU A 21 -21.206 18.924 9.354 1.00 0.00 C ATOM 292 C GLU A 21 -21.503 17.998 10.552 1.00 0.00 C ATOM 293 O GLU A 21 -22.165 18.410 11.506 1.00 0.00 O ATOM 294 CB GLU A 21 -22.302 18.827 8.275 1.00 0.00 C ATOM 295 CG GLU A 21 -22.388 17.489 7.529 1.00 0.00 C ATOM 296 CD GLU A 21 -23.556 17.499 6.533 1.00 0.00 C ATOM 297 OE1 GLU A 21 -24.697 17.152 6.924 1.00 0.00 O ATOM 298 OE2 GLU A 21 -23.343 17.855 5.350 1.00 0.00 O ATOM 0 H GLU A 21 -19.873 17.977 8.039 1.00 0.00 H new ATOM 0 HA GLU A 21 -21.206 19.939 9.752 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -23.266 19.022 8.745 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -22.137 19.619 7.544 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -21.454 17.301 7.000 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -22.519 16.676 8.243 1.00 0.00 H new ATOM 305 N LYS A 22 -20.984 16.765 10.543 1.00 0.00 N ATOM 306 CA LYS A 22 -21.182 15.758 11.594 1.00 0.00 C ATOM 307 C LYS A 22 -20.416 16.109 12.889 1.00 0.00 C ATOM 308 O LYS A 22 -20.943 15.925 13.991 1.00 0.00 O ATOM 309 CB LYS A 22 -20.731 14.412 10.991 1.00 0.00 C ATOM 310 CG LYS A 22 -21.018 13.145 11.818 1.00 0.00 C ATOM 311 CD LYS A 22 -22.496 12.766 12.009 1.00 0.00 C ATOM 312 CE LYS A 22 -23.260 12.670 10.678 1.00 0.00 C ATOM 313 NZ LYS A 22 -24.664 12.219 10.884 1.00 0.00 N ATOM 0 H LYS A 22 -20.396 16.429 9.780 1.00 0.00 H new ATOM 0 HA LYS A 22 -22.228 15.713 11.898 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -21.211 14.298 10.019 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -19.657 14.464 10.812 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -20.510 12.306 11.343 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -20.569 13.273 12.803 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -22.558 11.810 12.528 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -22.977 13.507 12.647 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -23.258 13.642 10.186 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -22.748 11.975 10.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -25.150 12.165 9.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -24.665 11.280 11.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -25.159 12.896 11.499 1.00 0.00 H new ATOM 327 N PHE A 23 -19.186 16.630 12.753 1.00 0.00 N ATOM 328 CA PHE A 23 -18.298 17.008 13.865 1.00 0.00 C ATOM 329 C PHE A 23 -18.134 18.532 14.066 1.00 0.00 C ATOM 330 O PHE A 23 -17.454 18.956 15.001 1.00 0.00 O ATOM 331 CB PHE A 23 -16.945 16.309 13.655 1.00 0.00 C ATOM 332 CG PHE A 23 -16.269 15.906 14.951 1.00 0.00 C ATOM 333 CD1 PHE A 23 -16.793 14.832 15.696 1.00 0.00 C ATOM 334 CD2 PHE A 23 -15.117 16.573 15.405 1.00 0.00 C ATOM 335 CE1 PHE A 23 -16.168 14.425 16.888 1.00 0.00 C ATOM 336 CE2 PHE A 23 -14.492 16.167 16.597 1.00 0.00 C ATOM 337 CZ PHE A 23 -15.013 15.091 17.340 1.00 0.00 C ATOM 0 H PHE A 23 -18.769 16.805 11.839 1.00 0.00 H new ATOM 0 HA PHE A 23 -18.764 16.674 14.792 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -17.094 15.421 13.040 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -16.283 16.974 13.100 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.678 14.319 15.350 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.712 17.398 14.837 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.574 13.602 17.457 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.609 16.683 16.944 1.00 0.00 H new ATOM 0 HZ PHE A 23 -14.529 14.778 18.253 1.00 0.00 H new ATOM 347 N GLU A 24 -18.743 19.359 13.202 1.00 0.00 N ATOM 348 CA GLU A 24 -18.854 20.828 13.345 1.00 0.00 C ATOM 349 C GLU A 24 -17.494 21.569 13.290 1.00 0.00 C ATOM 350 O GLU A 24 -17.324 22.643 13.876 1.00 0.00 O ATOM 351 CB GLU A 24 -19.693 21.214 14.585 1.00 0.00 C ATOM 352 CG GLU A 24 -21.092 20.587 14.573 1.00 0.00 C ATOM 353 CD GLU A 24 -21.925 21.101 15.753 1.00 0.00 C ATOM 354 OE1 GLU A 24 -22.618 22.137 15.609 1.00 0.00 O ATOM 355 OE2 GLU A 24 -21.899 20.472 16.838 1.00 0.00 O ATOM 0 H GLU A 24 -19.190 19.015 12.352 1.00 0.00 H new ATOM 0 HA GLU A 24 -19.393 21.176 12.464 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -19.167 20.900 15.486 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -19.786 22.299 14.632 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -21.595 20.825 13.635 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -21.010 19.501 14.625 1.00 0.00 H new ATOM 362 N CYS A 25 -16.520 20.987 12.580 1.00 0.00 N ATOM 363 CA CYS A 25 -15.162 21.515 12.357 1.00 0.00 C ATOM 364 C CYS A 25 -14.921 21.760 10.854 1.00 0.00 C ATOM 365 O CYS A 25 -15.625 21.181 10.025 1.00 0.00 O ATOM 366 CB CYS A 25 -14.162 20.499 12.944 1.00 0.00 C ATOM 367 SG CYS A 25 -14.371 20.415 14.746 1.00 0.00 S ATOM 0 H CYS A 25 -16.662 20.088 12.120 1.00 0.00 H new ATOM 0 HA CYS A 25 -15.032 22.477 12.853 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -14.325 19.516 12.502 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -13.142 20.794 12.699 1.00 0.00 H new ATOM 0 HG CYS A 25 -15.511 19.856 15.025 1.00 0.00 H new ATOM 373 N THR A 26 -13.949 22.594 10.460 1.00 0.00 N ATOM 374 CA THR A 26 -13.688 22.861 9.028 1.00 0.00 C ATOM 375 C THR A 26 -12.946 21.699 8.365 1.00 0.00 C ATOM 376 O THR A 26 -12.181 20.973 9.009 1.00 0.00 O ATOM 377 CB THR A 26 -12.966 24.192 8.791 1.00 0.00 C ATOM 378 OG1 THR A 26 -11.705 24.159 9.395 1.00 0.00 O ATOM 379 CG2 THR A 26 -13.746 25.386 9.343 1.00 0.00 C ATOM 0 H THR A 26 -13.333 23.094 11.101 1.00 0.00 H new ATOM 0 HA THR A 26 -14.665 22.951 8.552 1.00 0.00 H new ATOM 0 HB THR A 26 -12.875 24.319 7.712 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.788 24.405 10.340 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.191 26.304 9.149 1.00 0.00 H new ATOM 0 HG22 THR A 26 -14.720 25.441 8.856 1.00 0.00 H new ATOM 0 HG23 THR A 26 -13.884 25.265 10.418 1.00 0.00 H new ATOM 387 N GLU A 27 -13.152 21.537 7.055 1.00 0.00 N ATOM 388 CA GLU A 27 -12.508 20.478 6.267 1.00 0.00 C ATOM 389 C GLU A 27 -10.981 20.568 6.399 1.00 0.00 C ATOM 390 O GLU A 27 -10.327 19.570 6.678 1.00 0.00 O ATOM 391 CB GLU A 27 -12.907 20.576 4.785 1.00 0.00 C ATOM 392 CG GLU A 27 -14.403 20.340 4.543 1.00 0.00 C ATOM 393 CD GLU A 27 -14.743 20.483 3.053 1.00 0.00 C ATOM 394 OE1 GLU A 27 -14.943 21.629 2.584 1.00 0.00 O ATOM 395 OE2 GLU A 27 -14.817 19.455 2.339 1.00 0.00 O ATOM 0 H GLU A 27 -13.771 22.136 6.509 1.00 0.00 H new ATOM 0 HA GLU A 27 -12.846 19.517 6.656 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -12.636 21.562 4.407 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -12.334 19.847 4.213 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.680 19.344 4.890 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -14.987 21.054 5.124 1.00 0.00 H new ATOM 402 N SER A 28 -10.410 21.771 6.303 1.00 0.00 N ATOM 403 CA SER A 28 -8.964 22.001 6.421 1.00 0.00 C ATOM 404 C SER A 28 -8.404 21.702 7.824 1.00 0.00 C ATOM 405 O SER A 28 -7.244 21.296 7.934 1.00 0.00 O ATOM 406 CB SER A 28 -8.634 23.442 6.002 1.00 0.00 C ATOM 407 OG SER A 28 -9.408 24.396 6.719 1.00 0.00 O ATOM 0 H SER A 28 -10.943 22.625 6.139 1.00 0.00 H new ATOM 0 HA SER A 28 -8.476 21.295 5.750 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.574 23.635 6.170 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.814 23.559 4.933 1.00 0.00 H new ATOM 0 HG SER A 28 -9.168 25.300 6.425 1.00 0.00 H new ATOM 413 N GLU A 29 -9.211 21.819 8.891 1.00 0.00 N ATOM 414 CA GLU A 29 -8.804 21.381 10.232 1.00 0.00 C ATOM 415 C GLU A 29 -8.739 19.847 10.302 1.00 0.00 C ATOM 416 O GLU A 29 -7.779 19.297 10.845 1.00 0.00 O ATOM 417 CB GLU A 29 -9.766 21.908 11.309 1.00 0.00 C ATOM 418 CG GLU A 29 -9.569 23.392 11.628 1.00 0.00 C ATOM 419 CD GLU A 29 -10.728 23.924 12.485 1.00 0.00 C ATOM 420 OE1 GLU A 29 -11.886 23.918 11.999 1.00 0.00 O ATOM 421 OE2 GLU A 29 -10.479 24.359 13.635 1.00 0.00 O ATOM 0 H GLU A 29 -10.150 22.214 8.849 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.813 21.792 10.424 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.792 21.748 10.978 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.631 21.327 12.221 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.626 23.533 12.156 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.504 23.962 10.701 1.00 0.00 H new ATOM 428 N VAL A 30 -9.721 19.145 9.725 1.00 0.00 N ATOM 429 CA VAL A 30 -9.724 17.671 9.708 1.00 0.00 C ATOM 430 C VAL A 30 -8.632 17.110 8.787 1.00 0.00 C ATOM 431 O VAL A 30 -7.969 16.142 9.157 1.00 0.00 O ATOM 432 CB VAL A 30 -11.114 17.092 9.363 1.00 0.00 C ATOM 433 CG1 VAL A 30 -11.074 15.555 9.388 1.00 0.00 C ATOM 434 CG2 VAL A 30 -12.171 17.587 10.370 1.00 0.00 C ATOM 0 H VAL A 30 -10.525 19.570 9.263 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.491 17.347 10.722 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.383 17.432 8.363 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.060 15.161 9.143 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.349 15.198 8.657 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -10.784 15.215 10.382 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.144 17.169 10.111 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -11.894 17.267 11.375 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.223 18.675 10.337 1.00 0.00 H new ATOM 444 N MET A 31 -8.372 17.755 7.640 1.00 0.00 N ATOM 445 CA MET A 31 -7.217 17.446 6.788 1.00 0.00 C ATOM 446 C MET A 31 -5.899 17.566 7.562 1.00 0.00 C ATOM 447 O MET A 31 -5.060 16.684 7.432 1.00 0.00 O ATOM 448 CB MET A 31 -7.176 18.370 5.560 1.00 0.00 C ATOM 449 CG MET A 31 -8.279 18.073 4.538 1.00 0.00 C ATOM 450 SD MET A 31 -8.295 19.263 3.173 1.00 0.00 S ATOM 451 CE MET A 31 -9.697 18.619 2.223 1.00 0.00 C ATOM 0 H MET A 31 -8.959 18.507 7.278 1.00 0.00 H new ATOM 0 HA MET A 31 -7.333 16.414 6.456 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.266 19.405 5.890 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.205 18.273 5.074 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.140 17.068 4.139 1.00 0.00 H new ATOM 0 HG3 MET A 31 -9.247 18.086 5.039 1.00 0.00 H new ATOM 0 HE1 MET A 31 -9.830 19.215 1.320 1.00 0.00 H new ATOM 0 HE2 MET A 31 -9.504 17.582 1.948 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.602 18.671 2.829 1.00 0.00 H new ATOM 461 N ASN A 32 -5.717 18.587 8.408 1.00 0.00 N ATOM 462 CA ASN A 32 -4.474 18.777 9.166 1.00 0.00 C ATOM 463 C ASN A 32 -4.124 17.558 10.046 1.00 0.00 C ATOM 464 O ASN A 32 -3.005 17.050 9.971 1.00 0.00 O ATOM 465 CB ASN A 32 -4.557 20.070 9.989 1.00 0.00 C ATOM 466 CG ASN A 32 -3.229 20.380 10.671 1.00 0.00 C ATOM 467 OD1 ASN A 32 -2.318 20.933 10.068 1.00 0.00 O ATOM 468 ND2 ASN A 32 -3.074 20.022 11.937 1.00 0.00 N ATOM 0 H ASN A 32 -6.423 19.301 8.586 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.657 18.870 8.451 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.837 20.899 9.340 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.341 19.975 10.741 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.192 20.207 12.415 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.837 19.562 12.434 1.00 0.00 H new ATOM 475 N SER A 33 -5.074 17.024 10.825 1.00 0.00 N ATOM 476 CA SER A 33 -4.835 15.826 11.659 1.00 0.00 C ATOM 477 C SER A 33 -4.656 14.520 10.859 1.00 0.00 C ATOM 478 O SER A 33 -4.226 13.514 11.424 1.00 0.00 O ATOM 479 CB SER A 33 -5.930 15.636 12.717 1.00 0.00 C ATOM 480 OG SER A 33 -6.050 16.785 13.536 1.00 0.00 O ATOM 0 H SER A 33 -6.019 17.400 10.899 1.00 0.00 H new ATOM 0 HA SER A 33 -3.884 16.028 12.152 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.882 15.433 12.227 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.698 14.768 13.334 1.00 0.00 H new ATOM 0 HG SER A 33 -6.671 16.599 14.271 1.00 0.00 H new ATOM 486 N LEU A 34 -4.974 14.522 9.557 1.00 0.00 N ATOM 487 CA LEU A 34 -4.715 13.421 8.624 1.00 0.00 C ATOM 488 C LEU A 34 -3.423 13.641 7.799 1.00 0.00 C ATOM 489 O LEU A 34 -2.889 12.689 7.227 1.00 0.00 O ATOM 490 CB LEU A 34 -5.968 13.248 7.735 1.00 0.00 C ATOM 491 CG LEU A 34 -7.253 12.869 8.513 1.00 0.00 C ATOM 492 CD1 LEU A 34 -8.466 12.902 7.571 1.00 0.00 C ATOM 493 CD2 LEU A 34 -7.160 11.488 9.178 1.00 0.00 C ATOM 0 H LEU A 34 -5.433 15.316 9.112 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.535 12.501 9.179 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.146 14.177 7.193 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.767 12.478 6.990 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.370 13.606 9.307 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.365 12.634 8.126 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.579 13.905 7.159 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.316 12.191 6.759 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.088 11.276 9.708 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.996 10.727 8.415 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.329 11.479 9.883 1.00 0.00 H new ATOM 505 N TYR A 35 -2.897 14.873 7.762 1.00 0.00 N ATOM 506 CA TYR A 35 -1.707 15.297 7.014 1.00 0.00 C ATOM 507 C TYR A 35 -0.431 15.330 7.880 1.00 0.00 C ATOM 508 O TYR A 35 0.601 14.787 7.482 1.00 0.00 O ATOM 509 CB TYR A 35 -2.000 16.693 6.431 1.00 0.00 C ATOM 510 CG TYR A 35 -0.791 17.432 5.884 1.00 0.00 C ATOM 511 CD1 TYR A 35 -0.136 16.959 4.733 1.00 0.00 C ATOM 512 CD2 TYR A 35 -0.304 18.581 6.539 1.00 0.00 C ATOM 513 CE1 TYR A 35 1.031 17.592 4.268 1.00 0.00 C ATOM 514 CE2 TYR A 35 0.849 19.237 6.067 1.00 0.00 C ATOM 515 CZ TYR A 35 1.527 18.736 4.932 1.00 0.00 C ATOM 516 OH TYR A 35 2.652 19.352 4.471 1.00 0.00 O ATOM 0 H TYR A 35 -3.315 15.644 8.283 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.510 14.570 6.226 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.734 16.589 5.632 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.459 17.305 7.208 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.531 16.105 4.203 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.819 18.961 7.409 1.00 0.00 H new ATOM 0 HE1 TYR A 35 1.548 17.203 3.403 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.214 20.120 6.570 1.00 0.00 H new ATOM 0 HH TYR A 35 2.859 20.124 5.039 1.00 0.00 H new ATOM 570 N GLN A 40 -4.695 9.698 16.063 1.00 0.00 N ATOM 571 CA GLN A 40 -5.585 9.482 17.213 1.00 0.00 C ATOM 572 C GLN A 40 -6.107 10.811 17.804 1.00 0.00 C ATOM 573 O GLN A 40 -6.772 10.810 18.842 1.00 0.00 O ATOM 574 CB GLN A 40 -4.873 8.615 18.268 1.00 0.00 C ATOM 575 CG GLN A 40 -4.421 7.232 17.757 1.00 0.00 C ATOM 576 CD GLN A 40 -5.584 6.291 17.427 1.00 0.00 C ATOM 577 OE1 GLN A 40 -5.976 5.445 18.221 1.00 0.00 O ATOM 578 NE2 GLN A 40 -6.194 6.390 16.259 1.00 0.00 N ATOM 0 HA GLN A 40 -6.468 8.945 16.868 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.001 9.155 18.636 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.542 8.474 19.117 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.808 7.366 16.865 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.788 6.764 18.511 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -5.886 7.087 15.580 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.973 5.770 16.036 1.00 0.00 H new ATOM 587 N ASP A 41 -5.837 11.946 17.147 1.00 0.00 N ATOM 588 CA ASP A 41 -6.442 13.248 17.447 1.00 0.00 C ATOM 589 C ASP A 41 -7.966 13.213 17.216 1.00 0.00 C ATOM 590 O ASP A 41 -8.454 12.499 16.336 1.00 0.00 O ATOM 591 CB ASP A 41 -5.788 14.314 16.558 1.00 0.00 C ATOM 592 CG ASP A 41 -6.478 15.678 16.668 1.00 0.00 C ATOM 593 OD1 ASP A 41 -6.256 16.382 17.680 1.00 0.00 O ATOM 594 OD2 ASP A 41 -7.259 16.007 15.744 1.00 0.00 O ATOM 0 H ASP A 41 -5.175 11.984 16.372 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.274 13.490 18.496 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.739 14.418 16.835 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.813 13.981 15.520 1.00 0.00 H new ATOM 599 N GLN A 42 -8.723 14.024 17.966 1.00 0.00 N ATOM 600 CA GLN A 42 -10.190 14.098 17.887 1.00 0.00 C ATOM 601 C GLN A 42 -10.739 14.231 16.459 1.00 0.00 C ATOM 602 O GLN A 42 -11.759 13.619 16.149 1.00 0.00 O ATOM 603 CB GLN A 42 -10.706 15.242 18.779 1.00 0.00 C ATOM 604 CG GLN A 42 -10.233 16.659 18.398 1.00 0.00 C ATOM 605 CD GLN A 42 -10.615 17.693 19.460 1.00 0.00 C ATOM 606 OE1 GLN A 42 -9.809 18.096 20.293 1.00 0.00 O ATOM 607 NE2 GLN A 42 -11.852 18.152 19.499 1.00 0.00 N ATOM 0 H GLN A 42 -8.327 14.660 18.658 1.00 0.00 H new ATOM 0 HA GLN A 42 -10.564 13.141 18.251 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -11.796 15.227 18.762 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -10.401 15.042 19.806 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -9.151 16.657 18.266 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -10.671 16.943 17.441 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -12.537 17.830 18.816 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -12.123 18.829 20.212 1.00 0.00 H new ATOM 616 N LEU A 43 -10.062 14.966 15.570 1.00 0.00 N ATOM 617 CA LEU A 43 -10.519 15.171 14.192 1.00 0.00 C ATOM 618 C LEU A 43 -10.213 13.962 13.296 1.00 0.00 C ATOM 619 O LEU A 43 -11.035 13.589 12.462 1.00 0.00 O ATOM 620 CB LEU A 43 -9.864 16.448 13.645 1.00 0.00 C ATOM 621 CG LEU A 43 -10.134 17.738 14.451 1.00 0.00 C ATOM 622 CD1 LEU A 43 -9.493 18.928 13.737 1.00 0.00 C ATOM 623 CD2 LEU A 43 -11.632 18.018 14.644 1.00 0.00 C ATOM 0 H LEU A 43 -9.182 15.435 15.786 1.00 0.00 H new ATOM 0 HA LEU A 43 -11.603 15.282 14.192 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.787 16.290 13.598 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -10.209 16.602 12.622 1.00 0.00 H new ATOM 0 HG LEU A 43 -9.698 17.594 15.439 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -9.683 19.839 14.305 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -8.418 18.768 13.657 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -9.920 19.027 12.739 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.760 18.936 15.217 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -12.110 18.128 13.671 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.091 17.188 15.182 1.00 0.00 H new ATOM 635 N ALA A 44 -9.066 13.306 13.502 1.00 0.00 N ATOM 636 CA ALA A 44 -8.745 12.033 12.847 1.00 0.00 C ATOM 637 C ALA A 44 -9.661 10.900 13.344 1.00 0.00 C ATOM 638 O ALA A 44 -10.134 10.092 12.547 1.00 0.00 O ATOM 639 CB ALA A 44 -7.262 11.718 13.082 1.00 0.00 C ATOM 0 H ALA A 44 -8.334 13.642 14.127 1.00 0.00 H new ATOM 0 HA ALA A 44 -8.923 12.119 11.775 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.010 10.773 12.600 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.650 12.515 12.661 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.072 11.641 14.152 1.00 0.00 H new ATOM 645 N VAL A 45 -9.977 10.888 14.641 1.00 0.00 N ATOM 646 CA VAL A 45 -10.962 9.985 15.255 1.00 0.00 C ATOM 647 C VAL A 45 -12.368 10.244 14.697 1.00 0.00 C ATOM 648 O VAL A 45 -13.037 9.287 14.329 1.00 0.00 O ATOM 649 CB VAL A 45 -10.924 10.087 16.799 1.00 0.00 C ATOM 650 CG1 VAL A 45 -12.100 9.377 17.496 1.00 0.00 C ATOM 651 CG2 VAL A 45 -9.620 9.470 17.333 1.00 0.00 C ATOM 0 H VAL A 45 -9.545 11.522 15.314 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.694 8.961 14.994 1.00 0.00 H new ATOM 0 HB VAL A 45 -10.992 11.151 17.026 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -12.006 9.491 18.576 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -13.040 9.819 17.165 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -12.088 8.317 17.241 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -9.600 9.545 18.420 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.567 8.421 17.041 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -8.767 10.006 16.917 1.00 0.00 H new ATOM 661 N ALA A 46 -12.804 11.503 14.548 1.00 0.00 N ATOM 662 CA ALA A 46 -14.073 11.850 13.890 1.00 0.00 C ATOM 663 C ALA A 46 -14.147 11.293 12.457 1.00 0.00 C ATOM 664 O ALA A 46 -15.090 10.576 12.118 1.00 0.00 O ATOM 665 CB ALA A 46 -14.229 13.372 13.915 1.00 0.00 C ATOM 0 H ALA A 46 -12.284 12.314 14.882 1.00 0.00 H new ATOM 0 HA ALA A 46 -14.899 11.390 14.432 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.165 13.650 13.431 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.237 13.720 14.948 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.396 13.832 13.384 1.00 0.00 H new ATOM 671 N TYR A 47 -13.111 11.542 11.645 1.00 0.00 N ATOM 672 CA TYR A 47 -12.967 10.932 10.319 1.00 0.00 C ATOM 673 C TYR A 47 -13.050 9.391 10.385 1.00 0.00 C ATOM 674 O TYR A 47 -13.831 8.791 9.650 1.00 0.00 O ATOM 675 CB TYR A 47 -11.654 11.415 9.677 1.00 0.00 C ATOM 676 CG TYR A 47 -11.189 10.578 8.501 1.00 0.00 C ATOM 677 CD1 TYR A 47 -11.749 10.769 7.224 1.00 0.00 C ATOM 678 CD2 TYR A 47 -10.230 9.567 8.702 1.00 0.00 C ATOM 679 CE1 TYR A 47 -11.367 9.935 6.153 1.00 0.00 C ATOM 680 CE2 TYR A 47 -9.836 8.736 7.636 1.00 0.00 C ATOM 681 CZ TYR A 47 -10.420 8.904 6.361 1.00 0.00 C ATOM 682 OH TYR A 47 -10.105 8.041 5.356 1.00 0.00 O ATOM 0 H TYR A 47 -12.349 12.173 11.891 1.00 0.00 H new ATOM 0 HA TYR A 47 -13.799 11.250 9.690 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -11.783 12.446 9.346 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -10.872 11.419 10.436 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -12.472 11.555 7.064 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.794 9.428 9.680 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.797 10.083 5.174 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -9.089 7.972 7.793 1.00 0.00 H new ATOM 0 HH TYR A 47 -9.437 7.398 5.674 1.00 0.00 H new ATOM 692 N HIS A 48 -12.310 8.739 11.288 1.00 0.00 N ATOM 693 CA HIS A 48 -12.291 7.277 11.415 1.00 0.00 C ATOM 694 C HIS A 48 -13.677 6.700 11.773 1.00 0.00 C ATOM 695 O HIS A 48 -14.129 5.751 11.134 1.00 0.00 O ATOM 696 CB HIS A 48 -11.236 6.867 12.454 1.00 0.00 C ATOM 697 CG HIS A 48 -10.880 5.397 12.425 1.00 0.00 C ATOM 698 ND1 HIS A 48 -11.736 4.315 12.470 1.00 0.00 N ATOM 699 CD2 HIS A 48 -9.608 4.889 12.341 1.00 0.00 C ATOM 700 CE1 HIS A 48 -10.998 3.195 12.415 1.00 0.00 C ATOM 701 NE2 HIS A 48 -9.686 3.491 12.339 1.00 0.00 N ATOM 0 H HIS A 48 -11.703 9.214 11.956 1.00 0.00 H new ATOM 0 HA HIS A 48 -12.026 6.857 10.445 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.332 7.452 12.288 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.603 7.122 13.448 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.753 4.359 12.534 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.699 5.470 12.286 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -11.401 2.193 12.430 1.00 0.00 H new ATOM 709 N LEU A 49 -14.380 7.290 12.747 1.00 0.00 N ATOM 710 CA LEU A 49 -15.733 6.889 13.160 1.00 0.00 C ATOM 711 C LEU A 49 -16.748 7.067 12.025 1.00 0.00 C ATOM 712 O LEU A 49 -17.651 6.248 11.866 1.00 0.00 O ATOM 713 CB LEU A 49 -16.132 7.711 14.406 1.00 0.00 C ATOM 714 CG LEU A 49 -15.782 7.056 15.765 1.00 0.00 C ATOM 715 CD1 LEU A 49 -14.353 6.498 15.877 1.00 0.00 C ATOM 716 CD2 LEU A 49 -16.012 8.080 16.887 1.00 0.00 C ATOM 0 H LEU A 49 -14.017 8.078 13.283 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.733 5.828 13.408 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -15.643 8.684 14.352 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -17.206 7.892 14.374 1.00 0.00 H new ATOM 0 HG LEU A 49 -16.440 6.192 15.853 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -14.209 6.062 16.865 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -14.201 5.732 15.116 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -13.635 7.304 15.729 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -15.768 7.628 17.848 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -15.375 8.949 16.723 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -17.057 8.391 16.887 1.00 0.00 H new ATOM 728 N ILE A 50 -16.597 8.111 11.208 1.00 0.00 N ATOM 729 CA ILE A 50 -17.441 8.348 10.023 1.00 0.00 C ATOM 730 C ILE A 50 -17.125 7.352 8.902 1.00 0.00 C ATOM 731 O ILE A 50 -18.050 6.865 8.262 1.00 0.00 O ATOM 732 CB ILE A 50 -17.315 9.827 9.607 1.00 0.00 C ATOM 733 CG1 ILE A 50 -18.056 10.665 10.674 1.00 0.00 C ATOM 734 CG2 ILE A 50 -17.874 10.110 8.200 1.00 0.00 C ATOM 735 CD1 ILE A 50 -17.749 12.155 10.567 1.00 0.00 C ATOM 0 H ILE A 50 -15.881 8.825 11.346 1.00 0.00 H new ATOM 0 HA ILE A 50 -18.489 8.167 10.263 1.00 0.00 H new ATOM 0 HB ILE A 50 -16.260 10.094 9.554 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -19.130 10.511 10.570 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -17.778 10.311 11.667 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -17.755 11.168 7.967 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -17.331 9.514 7.466 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -18.932 9.848 8.169 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -18.296 12.696 11.340 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -16.679 12.316 10.699 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -18.053 12.519 9.586 1.00 0.00 H new ATOM 747 N ILE A 51 -15.856 6.981 8.705 1.00 0.00 N ATOM 748 CA ILE A 51 -15.448 5.878 7.814 1.00 0.00 C ATOM 749 C ILE A 51 -16.035 4.543 8.290 1.00 0.00 C ATOM 750 O ILE A 51 -16.547 3.786 7.468 1.00 0.00 O ATOM 751 CB ILE A 51 -13.904 5.838 7.698 1.00 0.00 C ATOM 752 CG1 ILE A 51 -13.366 7.027 6.872 1.00 0.00 C ATOM 753 CG2 ILE A 51 -13.376 4.508 7.131 1.00 0.00 C ATOM 754 CD1 ILE A 51 -13.571 6.929 5.356 1.00 0.00 C ATOM 0 H ILE A 51 -15.069 7.441 9.163 1.00 0.00 H new ATOM 0 HA ILE A 51 -15.849 6.055 6.816 1.00 0.00 H new ATOM 0 HB ILE A 51 -13.528 5.922 8.718 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -13.846 7.939 7.227 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -12.299 7.130 7.070 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.288 4.543 7.075 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -13.679 3.689 7.783 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -13.786 4.349 6.134 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -13.157 7.815 4.875 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -13.066 6.040 4.977 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -14.637 6.862 5.137 1.00 0.00 H new ATOM 766 N ASP A 52 -16.023 4.260 9.593 1.00 0.00 N ATOM 767 CA ASP A 52 -16.622 3.048 10.160 1.00 0.00 C ATOM 768 C ASP A 52 -18.138 3.011 9.922 1.00 0.00 C ATOM 769 O ASP A 52 -18.662 2.010 9.439 1.00 0.00 O ATOM 770 CB ASP A 52 -16.314 2.934 11.658 1.00 0.00 C ATOM 771 CG ASP A 52 -14.825 2.751 11.998 1.00 0.00 C ATOM 772 OD1 ASP A 52 -14.126 1.976 11.302 1.00 0.00 O ATOM 773 OD2 ASP A 52 -14.378 3.324 13.021 1.00 0.00 O ATOM 0 H ASP A 52 -15.595 4.869 10.291 1.00 0.00 H new ATOM 0 HA ASP A 52 -16.178 2.193 9.650 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -16.679 3.831 12.159 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -16.872 2.091 12.066 1.00 0.00 H new ATOM 778 N ASN A 53 -18.852 4.118 10.169 1.00 0.00 N ATOM 779 CA ASN A 53 -20.272 4.231 9.817 1.00 0.00 C ATOM 780 C ASN A 53 -20.486 3.990 8.307 1.00 0.00 C ATOM 781 O ASN A 53 -21.211 3.068 7.921 1.00 0.00 O ATOM 782 CB ASN A 53 -20.843 5.581 10.296 1.00 0.00 C ATOM 783 CG ASN A 53 -21.253 5.534 11.768 1.00 0.00 C ATOM 784 OD1 ASN A 53 -22.415 5.335 12.097 1.00 0.00 O ATOM 785 ND2 ASN A 53 -20.328 5.707 12.697 1.00 0.00 N ATOM 0 H ASN A 53 -18.466 4.951 10.613 1.00 0.00 H new ATOM 0 HA ASN A 53 -20.829 3.451 10.336 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -20.097 6.363 10.151 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -21.707 5.847 9.686 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -20.584 5.674 13.684 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -19.359 5.873 12.427 1.00 0.00 H new ATOM 792 N ARG A 54 -19.789 4.753 7.457 1.00 0.00 N ATOM 793 CA ARG A 54 -19.864 4.721 5.986 1.00 0.00 C ATOM 794 C ARG A 54 -19.607 3.333 5.374 1.00 0.00 C ATOM 795 O ARG A 54 -20.401 2.871 4.549 1.00 0.00 O ATOM 796 CB ARG A 54 -18.870 5.775 5.468 1.00 0.00 C ATOM 797 CG ARG A 54 -18.652 5.828 3.951 1.00 0.00 C ATOM 798 CD ARG A 54 -17.746 7.029 3.636 1.00 0.00 C ATOM 799 NE ARG A 54 -17.117 6.950 2.307 1.00 0.00 N ATOM 800 CZ ARG A 54 -17.687 7.124 1.121 1.00 0.00 C ATOM 801 NH1 ARG A 54 -18.985 7.250 0.949 1.00 0.00 N ATOM 802 NH2 ARG A 54 -16.914 7.221 0.071 1.00 0.00 N ATOM 0 H ARG A 54 -19.121 5.447 7.792 1.00 0.00 H new ATOM 0 HA ARG A 54 -20.883 4.951 5.675 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -19.212 6.756 5.797 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -17.906 5.597 5.944 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -18.193 4.904 3.601 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -19.606 5.926 3.433 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -18.333 7.945 3.699 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -16.967 7.097 4.396 1.00 0.00 H new ATOM 0 HE ARG A 54 -16.120 6.735 2.296 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -19.612 7.216 1.753 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -19.365 7.382 0.012 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -15.901 7.163 0.176 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -17.324 7.355 -0.853 1.00 0.00 H new ATOM 816 N ARG A 55 -18.504 2.687 5.760 1.00 0.00 N ATOM 817 CA ARG A 55 -18.003 1.450 5.130 1.00 0.00 C ATOM 818 C ARG A 55 -18.415 0.169 5.875 1.00 0.00 C ATOM 819 O ARG A 55 -18.679 -0.845 5.228 1.00 0.00 O ATOM 820 CB ARG A 55 -16.469 1.511 4.986 1.00 0.00 C ATOM 821 CG ARG A 55 -15.998 2.694 4.117 1.00 0.00 C ATOM 822 CD ARG A 55 -14.498 2.604 3.808 1.00 0.00 C ATOM 823 NE ARG A 55 -14.031 3.792 3.067 1.00 0.00 N ATOM 824 CZ ARG A 55 -12.774 4.079 2.745 1.00 0.00 C ATOM 825 NH1 ARG A 55 -11.773 3.291 3.079 1.00 0.00 N ATOM 826 NH2 ARG A 55 -12.503 5.175 2.075 1.00 0.00 N ATOM 0 H ARG A 55 -17.920 3.009 6.532 1.00 0.00 H new ATOM 0 HA ARG A 55 -18.469 1.396 4.146 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -16.019 1.591 5.975 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.112 0.579 4.547 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -16.562 2.709 3.184 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.209 3.631 4.632 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.938 2.510 4.738 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.298 1.706 3.223 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.744 4.459 2.773 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.952 2.432 3.600 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.819 3.539 2.817 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.257 5.805 1.802 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.539 5.396 1.827 1.00 0.00 H new