USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 342 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 22 LYS NZ :NH3+ -145:sc= -0.315 (180deg=-1.89!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -1.39 X(o=-1.4,f=-1.6!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot -30:sc= -1.44 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 153:sc= 0.681! USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 HIS : no HD1:sc= -2.32! C(o=-2.3!,f=-2.3!) USER MOD Single : A 54 ASN : amide:sc= -3.8! C(o=-3.8!,f=-3.5!) USER MOD Single : A 55 CYS SG : rot -25:sc= -5.05 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS :FLIP no HD1:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 63 ASN : amide:sc= -0.0979 X(o=-0.098,f=0) USER MOD ----------------------------------------------------------------- ATOM 161 N GLU A 15 -9.070 -5.501 10.758 1.00 0.00 N ATOM 162 CA GLU A 15 -8.965 -4.369 9.853 1.00 0.00 C ATOM 163 C GLU A 15 -7.603 -3.689 10.009 1.00 0.00 C ATOM 164 O GLU A 15 -7.196 -3.357 11.122 1.00 0.00 O ATOM 165 CB GLU A 15 -10.104 -3.375 10.083 1.00 0.00 C ATOM 166 CG GLU A 15 -9.768 -2.007 9.485 1.00 0.00 C ATOM 167 CD GLU A 15 -10.987 -1.398 8.788 1.00 0.00 C ATOM 168 OE1 GLU A 15 -11.875 -0.912 9.520 1.00 0.00 O ATOM 169 OE2 GLU A 15 -11.003 -1.435 7.538 1.00 0.00 O ATOM 0 HA GLU A 15 -9.050 -4.737 8.831 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -11.021 -3.757 9.634 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -10.291 -3.272 11.152 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.423 -1.337 10.272 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.950 -2.109 8.772 1.00 0.00 H new ATOM 174 N VAL A 16 -6.937 -3.502 8.879 1.00 0.00 N ATOM 175 CA VAL A 16 -5.630 -2.868 8.877 1.00 0.00 C ATOM 176 C VAL A 16 -5.704 -1.556 9.662 1.00 0.00 C ATOM 177 O VAL A 16 -6.479 -0.665 9.318 1.00 0.00 O ATOM 178 CB VAL A 16 -5.144 -2.677 7.439 1.00 0.00 C ATOM 179 CG1 VAL A 16 -4.092 -1.569 7.358 1.00 0.00 C ATOM 180 CG2 VAL A 16 -4.602 -3.989 6.866 1.00 0.00 C ATOM 0 H VAL A 16 -7.278 -3.779 7.958 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.896 -3.503 9.373 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.998 -2.373 6.834 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.764 -1.454 6.325 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.523 -0.631 7.708 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.238 -1.831 7.983 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.263 -3.827 5.843 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.766 -4.334 7.475 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.390 -4.742 6.872 1.00 0.00 H new ATOM 190 N GLU A 17 -4.885 -1.479 10.701 1.00 0.00 N ATOM 191 CA GLU A 17 -4.848 -0.291 11.537 1.00 0.00 C ATOM 192 C GLU A 17 -4.073 0.827 10.836 1.00 0.00 C ATOM 193 O GLU A 17 -4.550 1.958 10.751 1.00 0.00 O ATOM 194 CB GLU A 17 -4.240 -0.604 12.906 1.00 0.00 C ATOM 195 CG GLU A 17 -3.692 0.664 13.564 1.00 0.00 C ATOM 196 CD GLU A 17 -3.264 0.390 15.008 1.00 0.00 C ATOM 197 OE1 GLU A 17 -3.994 -0.368 15.683 1.00 0.00 O ATOM 198 OE2 GLU A 17 -2.215 0.945 15.404 1.00 0.00 O ATOM 0 H GLU A 17 -4.242 -2.219 10.983 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.871 0.049 11.699 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.996 -1.055 13.549 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.440 -1.335 12.794 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.841 1.036 12.993 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.453 1.445 13.548 1.00 0.00 H new ATOM 203 N ARG A 18 -2.892 0.472 10.352 1.00 0.00 N ATOM 204 CA ARG A 18 -2.048 1.432 9.661 1.00 0.00 C ATOM 205 C ARG A 18 -0.731 0.775 9.243 1.00 0.00 C ATOM 206 O ARG A 18 -0.384 -0.297 9.736 1.00 0.00 O ATOM 207 CB ARG A 18 -1.749 2.641 10.548 1.00 0.00 C ATOM 208 CG ARG A 18 -0.532 2.380 11.439 1.00 0.00 C ATOM 209 CD ARG A 18 -0.253 3.577 12.349 1.00 0.00 C ATOM 210 NE ARG A 18 -1.352 3.736 13.329 1.00 0.00 N ATOM 211 CZ ARG A 18 -1.583 4.859 14.023 1.00 0.00 C ATOM 212 NH1 ARG A 18 -0.794 5.928 13.850 1.00 0.00 N ATOM 213 NH2 ARG A 18 -2.603 4.912 14.890 1.00 0.00 N ATOM 0 H ARG A 18 -2.500 -0.467 10.425 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.586 1.771 8.776 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.567 3.517 9.926 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.617 2.865 11.168 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.704 1.490 12.045 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.341 2.179 10.818 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.693 3.434 12.871 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.154 4.483 11.751 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.972 2.941 13.486 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.017 5.887 13.190 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.970 6.783 14.378 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.203 4.098 15.022 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.779 5.766 15.418 1.00 0.00 H new ATOM 224 N ILE A 19 -0.032 1.447 8.339 1.00 0.00 N ATOM 225 CA ILE A 19 1.240 0.942 7.850 1.00 0.00 C ATOM 226 C ILE A 19 2.373 1.520 8.701 1.00 0.00 C ATOM 227 O ILE A 19 2.461 2.733 8.882 1.00 0.00 O ATOM 228 CB ILE A 19 1.388 1.224 6.354 1.00 0.00 C ATOM 229 CG1 ILE A 19 0.080 0.945 5.612 1.00 0.00 C ATOM 230 CG2 ILE A 19 2.562 0.440 5.762 1.00 0.00 C ATOM 231 CD1 ILE A 19 -0.143 -0.559 5.437 1.00 0.00 C ATOM 0 H ILE A 19 -0.323 2.336 7.933 1.00 0.00 H new ATOM 0 HA ILE A 19 1.285 -0.142 7.952 1.00 0.00 H new ATOM 0 HB ILE A 19 1.611 2.283 6.226 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.754 1.378 6.164 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.102 1.429 4.636 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.645 0.658 4.697 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.484 0.730 6.265 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.394 -0.628 5.901 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.080 -0.729 4.907 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.681 -0.985 4.864 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.189 -1.036 6.416 1.00 0.00 H new ATOM 242 N VAL A 20 3.213 0.624 9.198 1.00 0.00 N ATOM 243 CA VAL A 20 4.337 1.029 10.024 1.00 0.00 C ATOM 244 C VAL A 20 5.625 0.937 9.205 1.00 0.00 C ATOM 245 O VAL A 20 6.639 1.532 9.567 1.00 0.00 O ATOM 246 CB VAL A 20 4.379 0.186 11.300 1.00 0.00 C ATOM 247 CG1 VAL A 20 4.297 1.072 12.545 1.00 0.00 C ATOM 248 CG2 VAL A 20 3.266 -0.864 11.301 1.00 0.00 C ATOM 0 H VAL A 20 3.137 -0.382 9.044 1.00 0.00 H new ATOM 0 HA VAL A 20 4.225 2.066 10.339 1.00 0.00 H new ATOM 0 HB VAL A 20 5.334 -0.338 11.323 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.329 0.448 13.438 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.139 1.764 12.555 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.364 1.636 12.529 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.319 -1.449 12.219 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.297 -0.368 11.242 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.388 -1.524 10.442 1.00 0.00 H new ATOM 258 N ASP A 21 5.545 0.187 8.115 1.00 0.00 N ATOM 259 CA ASP A 21 6.691 0.010 7.242 1.00 0.00 C ATOM 260 C ASP A 21 6.244 -0.684 5.954 1.00 0.00 C ATOM 261 O ASP A 21 5.077 -1.045 5.812 1.00 0.00 O ATOM 262 CB ASP A 21 7.758 -0.865 7.903 1.00 0.00 C ATOM 263 CG ASP A 21 9.173 -0.692 7.347 1.00 0.00 C ATOM 264 OD1 ASP A 21 9.322 0.137 6.423 1.00 0.00 O ATOM 265 OD2 ASP A 21 10.073 -1.393 7.858 1.00 0.00 O ATOM 0 H ASP A 21 4.703 -0.305 7.817 1.00 0.00 H new ATOM 0 HA ASP A 21 7.110 0.994 7.033 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.774 -0.647 8.971 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.467 -1.910 7.795 1.00 0.00 H new ATOM 269 N LYS A 22 7.196 -0.850 5.046 1.00 0.00 N ATOM 270 CA LYS A 22 6.914 -1.494 3.775 1.00 0.00 C ATOM 271 C LYS A 22 8.230 -1.909 3.116 1.00 0.00 C ATOM 272 O LYS A 22 9.200 -1.152 3.128 1.00 0.00 O ATOM 273 CB LYS A 22 6.046 -0.590 2.897 1.00 0.00 C ATOM 274 CG LYS A 22 5.930 -1.151 1.479 1.00 0.00 C ATOM 275 CD LYS A 22 6.131 -0.049 0.436 1.00 0.00 C ATOM 276 CE LYS A 22 7.039 -0.528 -0.699 1.00 0.00 C ATOM 277 NZ LYS A 22 8.310 -1.060 -0.157 1.00 0.00 N ATOM 0 H LYS A 22 8.163 -0.549 5.166 1.00 0.00 H new ATOM 0 HA LYS A 22 6.333 -2.403 3.930 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.053 -0.495 3.337 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.476 0.411 2.862 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.672 -1.935 1.332 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.951 -1.610 1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.165 0.254 0.031 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.568 0.830 0.910 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.532 -1.300 -1.277 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.245 0.297 -1.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.088 -0.833 -0.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.499 -0.630 0.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.237 -2.092 -0.052 1.00 0.00 H new ATOM 287 N ARG A 23 8.223 -3.110 2.557 1.00 0.00 N ATOM 288 CA ARG A 23 9.404 -3.636 1.895 1.00 0.00 C ATOM 289 C ARG A 23 9.014 -4.744 0.914 1.00 0.00 C ATOM 290 O ARG A 23 7.835 -5.064 0.772 1.00 0.00 O ATOM 291 CB ARG A 23 10.404 -4.191 2.911 1.00 0.00 C ATOM 292 CG ARG A 23 11.568 -3.221 3.122 1.00 0.00 C ATOM 293 CD ARG A 23 12.816 -3.960 3.609 1.00 0.00 C ATOM 294 NE ARG A 23 13.741 -3.010 4.267 1.00 0.00 N ATOM 295 CZ ARG A 23 14.937 -3.351 4.768 1.00 0.00 C ATOM 296 NH1 ARG A 23 15.359 -4.621 4.690 1.00 0.00 N ATOM 297 NH2 ARG A 23 15.709 -2.423 5.348 1.00 0.00 N ATOM 0 H ARG A 23 7.417 -3.735 2.549 1.00 0.00 H new ATOM 0 HA ARG A 23 9.873 -2.815 1.353 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.900 -4.372 3.861 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.785 -5.152 2.564 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.789 -2.703 2.188 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.285 -2.460 3.849 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.533 -4.748 4.307 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.314 -4.443 2.768 1.00 0.00 H new ATOM 0 HE ARG A 23 13.450 -2.035 4.344 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.770 -5.328 4.249 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.269 -4.880 5.071 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.387 -1.457 5.409 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.619 -2.682 5.729 1.00 0.00 H new ATOM 308 N LYS A 24 10.027 -5.298 0.264 1.00 0.00 N ATOM 309 CA LYS A 24 9.806 -6.364 -0.698 1.00 0.00 C ATOM 310 C LYS A 24 10.540 -7.624 -0.236 1.00 0.00 C ATOM 311 O LYS A 24 11.477 -7.545 0.556 1.00 0.00 O ATOM 312 CB LYS A 24 10.197 -5.905 -2.105 1.00 0.00 C ATOM 313 CG LYS A 24 9.007 -5.996 -3.062 1.00 0.00 C ATOM 314 CD LYS A 24 9.410 -5.585 -4.480 1.00 0.00 C ATOM 315 CE LYS A 24 9.761 -4.097 -4.539 1.00 0.00 C ATOM 316 NZ LYS A 24 10.242 -3.731 -5.891 1.00 0.00 N ATOM 0 H LYS A 24 11.003 -5.028 0.385 1.00 0.00 H new ATOM 0 HA LYS A 24 8.747 -6.615 -0.752 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.561 -4.878 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.016 -6.520 -2.478 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.620 -7.015 -3.071 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.201 -5.353 -2.708 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.265 -6.177 -4.805 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.594 -5.798 -5.170 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.885 -3.500 -4.284 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.528 -3.869 -3.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.476 -2.718 -5.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.090 -4.287 -6.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.498 -3.930 -6.590 1.00 0.00 H new ATOM 326 N ASN A 25 10.086 -8.757 -0.752 1.00 0.00 N ATOM 327 CA ASN A 25 10.688 -10.032 -0.401 1.00 0.00 C ATOM 328 C ASN A 25 11.725 -10.410 -1.462 1.00 0.00 C ATOM 329 O ASN A 25 11.922 -9.677 -2.431 1.00 0.00 O ATOM 330 CB ASN A 25 9.637 -11.142 -0.352 1.00 0.00 C ATOM 331 CG ASN A 25 9.095 -11.322 1.068 1.00 0.00 C ATOM 332 OD1 ASN A 25 9.805 -11.188 2.051 1.00 0.00 O ATOM 333 ND2 ASN A 25 7.804 -11.633 1.119 1.00 0.00 N ATOM 0 H ASN A 25 9.309 -8.818 -1.410 1.00 0.00 H new ATOM 0 HA ASN A 25 11.150 -9.928 0.581 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.818 -10.902 -1.030 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.075 -12.078 -0.699 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.349 -11.775 2.021 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.268 -11.730 0.256 1.00 0.00 H new ATOM 339 N LYS A 26 12.358 -11.552 -1.242 1.00 0.00 N ATOM 340 CA LYS A 26 13.370 -12.036 -2.167 1.00 0.00 C ATOM 341 C LYS A 26 12.731 -12.275 -3.536 1.00 0.00 C ATOM 342 O LYS A 26 13.358 -12.041 -4.568 1.00 0.00 O ATOM 343 CB LYS A 26 14.075 -13.267 -1.595 1.00 0.00 C ATOM 344 CG LYS A 26 15.413 -13.509 -2.296 1.00 0.00 C ATOM 345 CD LYS A 26 15.239 -14.431 -3.505 1.00 0.00 C ATOM 346 CE LYS A 26 14.937 -15.864 -3.063 1.00 0.00 C ATOM 347 NZ LYS A 26 15.798 -16.823 -3.791 1.00 0.00 N ATOM 0 H LYS A 26 12.191 -12.156 -0.438 1.00 0.00 H new ATOM 0 HA LYS A 26 14.149 -11.286 -2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 26 14.240 -13.132 -0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 26 13.436 -14.143 -1.711 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.837 -12.558 -2.618 1.00 0.00 H new ATOM 0 HG3 LYS A 26 16.120 -13.952 -1.595 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.429 -14.062 -4.134 1.00 0.00 H new ATOM 0 HD3 LYS A 26 16.145 -14.417 -4.111 1.00 0.00 H new ATOM 0 HE2 LYS A 26 15.100 -15.962 -1.990 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.888 -16.095 -3.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.580 -17.791 -3.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.623 -16.741 -4.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.797 -16.612 -3.593 1.00 0.00 H new ATOM 357 N LYS A 27 11.490 -12.739 -3.502 1.00 0.00 N ATOM 358 CA LYS A 27 10.759 -13.012 -4.727 1.00 0.00 C ATOM 359 C LYS A 27 10.456 -11.693 -5.440 1.00 0.00 C ATOM 360 O LYS A 27 10.447 -11.635 -6.670 1.00 0.00 O ATOM 361 CB LYS A 27 9.513 -13.852 -4.433 1.00 0.00 C ATOM 362 CG LYS A 27 9.891 -15.181 -3.777 1.00 0.00 C ATOM 363 CD LYS A 27 9.273 -15.300 -2.383 1.00 0.00 C ATOM 364 CE LYS A 27 9.137 -16.767 -1.967 1.00 0.00 C ATOM 365 NZ LYS A 27 7.856 -16.987 -1.257 1.00 0.00 N ATOM 0 H LYS A 27 10.973 -12.933 -2.645 1.00 0.00 H new ATOM 0 HA LYS A 27 11.366 -13.611 -5.406 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.842 -13.297 -3.778 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.970 -14.041 -5.359 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.552 -16.008 -4.401 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.976 -15.260 -3.706 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.892 -14.769 -1.660 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.293 -14.823 -2.374 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.186 -17.407 -2.848 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.970 -17.047 -1.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.779 -17.987 -0.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.824 -16.390 -0.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.064 -16.739 -1.884 1.00 0.00 H new ATOM 375 N GLY A 28 10.216 -10.666 -4.640 1.00 0.00 N ATOM 376 CA GLY A 28 9.913 -9.350 -5.179 1.00 0.00 C ATOM 377 C GLY A 28 8.489 -8.925 -4.819 1.00 0.00 C ATOM 378 O GLY A 28 7.960 -7.971 -5.388 1.00 0.00 O ATOM 0 H GLY A 28 10.225 -10.717 -3.621 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.623 -8.621 -4.789 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.030 -9.361 -6.263 1.00 0.00 H new ATOM 382 N LYS A 29 7.908 -9.652 -3.878 1.00 0.00 N ATOM 383 CA LYS A 29 6.554 -9.363 -3.435 1.00 0.00 C ATOM 384 C LYS A 29 6.579 -8.167 -2.481 1.00 0.00 C ATOM 385 O LYS A 29 7.421 -8.102 -1.585 1.00 0.00 O ATOM 386 CB LYS A 29 5.906 -10.613 -2.838 1.00 0.00 C ATOM 387 CG LYS A 29 5.911 -11.767 -3.843 1.00 0.00 C ATOM 388 CD LYS A 29 4.608 -11.802 -4.644 1.00 0.00 C ATOM 389 CE LYS A 29 3.669 -12.889 -4.114 1.00 0.00 C ATOM 390 NZ LYS A 29 2.308 -12.712 -4.669 1.00 0.00 N ATOM 0 H LYS A 29 8.350 -10.442 -3.409 1.00 0.00 H new ATOM 0 HA LYS A 29 5.928 -9.083 -4.282 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.442 -10.909 -1.936 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.881 -10.389 -2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.757 -11.659 -4.522 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.044 -12.712 -3.316 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.116 -10.831 -4.587 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.828 -11.987 -5.695 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.053 -13.873 -4.383 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.633 -12.848 -3.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 1.683 -13.457 -4.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.938 -11.781 -4.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.345 -12.774 -5.706 1.00 0.00 H new ATOM 400 N THR A 30 5.647 -7.253 -2.703 1.00 0.00 N ATOM 401 CA THR A 30 5.553 -6.064 -1.873 1.00 0.00 C ATOM 402 C THR A 30 4.861 -6.392 -0.549 1.00 0.00 C ATOM 403 O THR A 30 3.786 -6.989 -0.536 1.00 0.00 O ATOM 404 CB THR A 30 4.834 -4.980 -2.681 1.00 0.00 C ATOM 405 OG1 THR A 30 5.814 -4.540 -3.617 1.00 0.00 O ATOM 406 CG2 THR A 30 4.530 -3.733 -1.847 1.00 0.00 C ATOM 0 H THR A 30 4.950 -7.311 -3.445 1.00 0.00 H new ATOM 0 HA THR A 30 6.541 -5.690 -1.604 1.00 0.00 H new ATOM 0 HB THR A 30 3.905 -5.383 -3.084 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.433 -3.837 -4.184 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.020 -2.996 -2.467 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.891 -4.004 -1.007 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.462 -3.310 -1.473 1.00 0.00 H new ATOM 414 N GLU A 31 5.507 -5.987 0.536 1.00 0.00 N ATOM 415 CA GLU A 31 4.969 -6.230 1.862 1.00 0.00 C ATOM 416 C GLU A 31 4.883 -4.920 2.649 1.00 0.00 C ATOM 417 O GLU A 31 5.783 -4.086 2.571 1.00 0.00 O ATOM 418 CB GLU A 31 5.806 -7.267 2.612 1.00 0.00 C ATOM 419 CG GLU A 31 5.479 -8.685 2.139 1.00 0.00 C ATOM 420 CD GLU A 31 6.340 -9.072 0.936 1.00 0.00 C ATOM 421 OE1 GLU A 31 7.556 -8.789 0.993 1.00 0.00 O ATOM 422 OE2 GLU A 31 5.763 -9.645 -0.015 1.00 0.00 O ATOM 0 H GLU A 31 6.399 -5.492 0.522 1.00 0.00 H new ATOM 0 HA GLU A 31 3.962 -6.633 1.756 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.866 -7.064 2.458 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.618 -7.185 3.683 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.645 -9.391 2.952 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.424 -8.749 1.872 1.00 0.00 H new ATOM 427 N TYR A 32 3.793 -4.782 3.389 1.00 0.00 N ATOM 428 CA TYR A 32 3.578 -3.588 4.189 1.00 0.00 C ATOM 429 C TYR A 32 3.354 -3.947 5.660 1.00 0.00 C ATOM 430 O TYR A 32 2.501 -4.773 5.978 1.00 0.00 O ATOM 431 CB TYR A 32 2.310 -2.933 3.638 1.00 0.00 C ATOM 432 CG TYR A 32 2.503 -2.242 2.286 1.00 0.00 C ATOM 433 CD1 TYR A 32 2.897 -0.920 2.237 1.00 0.00 C ATOM 434 CD2 TYR A 32 2.285 -2.941 1.116 1.00 0.00 C ATOM 435 CE1 TYR A 32 3.079 -0.270 0.964 1.00 0.00 C ATOM 436 CE2 TYR A 32 2.467 -2.291 -0.156 1.00 0.00 C ATOM 437 CZ TYR A 32 2.856 -0.987 -0.169 1.00 0.00 C ATOM 438 OH TYR A 32 3.028 -0.374 -1.370 1.00 0.00 O ATOM 0 H TYR A 32 3.049 -5.477 3.452 1.00 0.00 H new ATOM 0 HA TYR A 32 4.445 -2.930 4.136 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.535 -3.693 3.539 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.948 -2.201 4.360 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.069 -0.373 3.152 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.978 -3.976 1.155 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.386 0.764 0.911 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.299 -2.826 -1.079 1.00 0.00 H new ATOM 0 HH TYR A 32 2.834 -1.008 -2.092 1.00 0.00 H new ATOM 447 N LEU A 33 4.136 -3.307 6.517 1.00 0.00 N ATOM 448 CA LEU A 33 4.034 -3.548 7.945 1.00 0.00 C ATOM 449 C LEU A 33 2.754 -2.901 8.478 1.00 0.00 C ATOM 450 O LEU A 33 2.658 -1.678 8.554 1.00 0.00 O ATOM 451 CB LEU A 33 5.303 -3.078 8.661 1.00 0.00 C ATOM 452 CG LEU A 33 5.484 -3.566 10.099 1.00 0.00 C ATOM 453 CD1 LEU A 33 5.796 -5.064 10.134 1.00 0.00 C ATOM 454 CD2 LEU A 33 6.546 -2.743 10.829 1.00 0.00 C ATOM 0 H LEU A 33 4.843 -2.622 6.249 1.00 0.00 H new ATOM 0 HA LEU A 33 3.959 -4.617 8.145 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.165 -3.401 8.078 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.311 -1.988 8.665 1.00 0.00 H new ATOM 0 HG LEU A 33 4.543 -3.420 10.630 1.00 0.00 H new ATOM 0 HD11 LEU A 33 5.920 -5.386 11.168 1.00 0.00 H new ATOM 0 HD12 LEU A 33 4.975 -5.617 9.678 1.00 0.00 H new ATOM 0 HD13 LEU A 33 6.715 -5.257 9.581 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.654 -3.111 11.849 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.499 -2.834 10.307 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.243 -1.696 10.852 1.00 0.00 H new ATOM 465 N VAL A 34 1.802 -3.753 8.832 1.00 0.00 N ATOM 466 CA VAL A 34 0.532 -3.280 9.355 1.00 0.00 C ATOM 467 C VAL A 34 0.312 -3.861 10.753 1.00 0.00 C ATOM 468 O VAL A 34 0.693 -5.001 11.022 1.00 0.00 O ATOM 469 CB VAL A 34 -0.595 -3.625 8.380 1.00 0.00 C ATOM 470 CG1 VAL A 34 -0.238 -4.852 7.539 1.00 0.00 C ATOM 471 CG2 VAL A 34 -1.917 -3.835 9.121 1.00 0.00 C ATOM 0 H VAL A 34 1.885 -4.767 8.767 1.00 0.00 H new ATOM 0 HA VAL A 34 0.539 -2.194 9.453 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.721 -2.780 7.703 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.057 -5.075 6.855 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.668 -4.650 6.967 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.071 -5.706 8.195 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.701 -4.079 8.404 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.809 -4.653 9.833 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.184 -2.923 9.654 1.00 0.00 H new ATOM 481 N ARG A 35 -0.301 -3.054 11.605 1.00 0.00 N ATOM 482 CA ARG A 35 -0.576 -3.474 12.969 1.00 0.00 C ATOM 483 C ARG A 35 -1.890 -4.255 13.028 1.00 0.00 C ATOM 484 O ARG A 35 -2.578 -4.397 12.019 1.00 0.00 O ATOM 485 CB ARG A 35 -0.664 -2.270 13.909 1.00 0.00 C ATOM 486 CG ARG A 35 0.380 -2.368 15.024 1.00 0.00 C ATOM 487 CD ARG A 35 -0.176 -1.828 16.343 1.00 0.00 C ATOM 488 NE ARG A 35 0.044 -2.813 17.426 1.00 0.00 N ATOM 489 CZ ARG A 35 -0.113 -2.544 18.730 1.00 0.00 C ATOM 490 NH1 ARG A 35 -0.492 -1.319 19.120 1.00 0.00 N ATOM 491 NH2 ARG A 35 0.108 -3.499 19.642 1.00 0.00 N ATOM 0 H ARG A 35 -0.616 -2.111 11.378 1.00 0.00 H new ATOM 0 HA ARG A 35 0.246 -4.113 13.292 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.512 -1.351 13.343 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.662 -2.216 14.344 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.685 -3.407 15.152 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.271 -1.806 14.743 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.310 -0.885 16.593 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.241 -1.620 16.240 1.00 0.00 H new ATOM 0 HE ARG A 35 0.333 -3.755 17.164 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.661 -0.592 18.425 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.612 -1.114 20.112 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.396 -4.431 19.345 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.011 -3.294 20.634 1.00 0.00 H new ATOM 502 N TRP A 36 -2.198 -4.742 14.221 1.00 0.00 N ATOM 503 CA TRP A 36 -3.416 -5.506 14.426 1.00 0.00 C ATOM 504 C TRP A 36 -3.711 -5.534 15.927 1.00 0.00 C ATOM 505 O TRP A 36 -2.808 -5.361 16.743 1.00 0.00 O ATOM 506 CB TRP A 36 -3.298 -6.904 13.814 1.00 0.00 C ATOM 507 CG TRP A 36 -2.497 -6.947 12.510 1.00 0.00 C ATOM 508 CD1 TRP A 36 -1.180 -7.139 12.357 1.00 0.00 C ATOM 509 CD2 TRP A 36 -3.021 -6.786 11.175 1.00 0.00 C ATOM 510 NE1 TRP A 36 -0.816 -7.113 11.026 1.00 0.00 N ATOM 511 CE2 TRP A 36 -1.972 -6.892 10.285 1.00 0.00 C ATOM 512 CE3 TRP A 36 -4.336 -6.558 10.735 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -2.130 -6.783 8.898 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.478 -6.451 9.346 1.00 0.00 C ATOM 515 CH2 TRP A 36 -3.432 -6.556 8.436 1.00 0.00 C ATOM 0 H TRP A 36 -1.624 -4.622 15.056 1.00 0.00 H new ATOM 0 HA TRP A 36 -4.256 -5.035 13.915 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -2.828 -7.568 14.539 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.299 -7.293 13.627 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.490 -7.295 13.173 1.00 0.00 H new ATOM 0 HE1 TRP A 36 0.126 -7.234 10.655 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.171 -6.472 11.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.293 -6.869 8.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.469 -6.275 8.954 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.623 -6.463 7.377 1.00 0.00 H new ATOM 525 N LYS A 37 -4.979 -5.753 16.244 1.00 0.00 N ATOM 526 CA LYS A 37 -5.403 -5.805 17.633 1.00 0.00 C ATOM 527 C LYS A 37 -5.398 -7.259 18.109 1.00 0.00 C ATOM 528 O LYS A 37 -5.748 -8.165 17.354 1.00 0.00 O ATOM 529 CB LYS A 37 -6.754 -5.107 17.807 1.00 0.00 C ATOM 530 CG LYS A 37 -6.645 -3.942 18.794 1.00 0.00 C ATOM 531 CD LYS A 37 -7.764 -4.001 19.836 1.00 0.00 C ATOM 532 CE LYS A 37 -7.681 -2.814 20.798 1.00 0.00 C ATOM 533 NZ LYS A 37 -8.299 -1.613 20.194 1.00 0.00 N ATOM 0 H LYS A 37 -5.725 -5.896 15.564 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.703 -5.259 18.265 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.105 -4.740 16.843 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.494 -5.823 18.164 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.676 -3.973 19.293 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.696 -2.997 18.254 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.732 -4.001 19.335 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.695 -4.933 20.396 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.186 -3.059 21.732 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.639 -2.610 21.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.234 -0.817 20.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.799 -1.370 19.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.299 -1.806 19.982 1.00 0.00 H new ATOM 543 N GLY A 38 -4.997 -7.438 19.360 1.00 0.00 N ATOM 544 CA GLY A 38 -4.942 -8.765 19.946 1.00 0.00 C ATOM 545 C GLY A 38 -3.494 -9.202 20.177 1.00 0.00 C ATOM 546 O GLY A 38 -3.115 -9.540 21.297 1.00 0.00 O ATOM 0 H GLY A 38 -4.707 -6.685 19.983 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -5.483 -8.771 20.892 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -5.440 -9.478 19.289 1.00 0.00 H new ATOM 550 N TYR A 39 -2.723 -9.183 19.100 1.00 0.00 N ATOM 551 CA TYR A 39 -1.326 -9.572 19.171 1.00 0.00 C ATOM 552 C TYR A 39 -0.446 -8.385 19.566 1.00 0.00 C ATOM 553 O TYR A 39 -0.921 -7.253 19.644 1.00 0.00 O ATOM 554 CB TYR A 39 -0.943 -10.029 17.762 1.00 0.00 C ATOM 555 CG TYR A 39 -0.178 -8.979 16.953 1.00 0.00 C ATOM 556 CD1 TYR A 39 -0.869 -8.028 16.230 1.00 0.00 C ATOM 557 CD2 TYR A 39 1.201 -8.982 16.948 1.00 0.00 C ATOM 558 CE1 TYR A 39 -0.149 -7.040 15.469 1.00 0.00 C ATOM 559 CE2 TYR A 39 1.921 -7.994 16.188 1.00 0.00 C ATOM 560 CZ TYR A 39 1.211 -7.071 15.485 1.00 0.00 C ATOM 561 OH TYR A 39 1.890 -6.138 14.767 1.00 0.00 O ATOM 0 H TYR A 39 -3.041 -8.904 18.172 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.183 -10.354 19.917 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.334 -10.930 17.836 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.849 -10.301 17.220 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.949 -8.025 16.235 1.00 0.00 H new ATOM 0 HD2 TYR A 39 1.741 -9.726 17.515 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.677 -6.291 14.898 1.00 0.00 H new ATOM 0 HE2 TYR A 39 3.001 -7.986 16.176 1.00 0.00 H new ATOM 0 HH TYR A 39 1.359 -5.876 13.986 1.00 0.00 H new ATOM 570 N ASP A 40 0.823 -8.683 19.807 1.00 0.00 N ATOM 571 CA ASP A 40 1.774 -7.655 20.193 1.00 0.00 C ATOM 572 C ASP A 40 2.690 -7.344 19.008 1.00 0.00 C ATOM 573 O ASP A 40 3.193 -8.255 18.350 1.00 0.00 O ATOM 574 CB ASP A 40 2.649 -8.123 21.356 1.00 0.00 C ATOM 575 CG ASP A 40 2.091 -9.306 22.150 1.00 0.00 C ATOM 576 OD1 ASP A 40 2.367 -10.451 21.729 1.00 0.00 O ATOM 577 OD2 ASP A 40 1.404 -9.040 23.159 1.00 0.00 O ATOM 0 H ASP A 40 1.214 -9.623 19.742 1.00 0.00 H new ATOM 0 HA ASP A 40 1.212 -6.772 20.498 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.629 -8.397 20.966 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.799 -7.286 22.038 1.00 0.00 H new ATOM 581 N SER A 41 2.881 -6.055 18.769 1.00 0.00 N ATOM 582 CA SER A 41 3.728 -5.613 17.675 1.00 0.00 C ATOM 583 C SER A 41 4.949 -6.527 17.556 1.00 0.00 C ATOM 584 O SER A 41 5.465 -6.740 16.460 1.00 0.00 O ATOM 585 CB SER A 41 4.169 -4.161 17.872 1.00 0.00 C ATOM 586 OG SER A 41 4.773 -3.622 16.699 1.00 0.00 O ATOM 0 H SER A 41 2.463 -5.302 19.315 1.00 0.00 H new ATOM 0 HA SER A 41 3.151 -5.667 16.752 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.306 -3.554 18.147 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.875 -4.106 18.701 1.00 0.00 H new ATOM 0 HG SER A 41 5.039 -2.694 16.865 1.00 0.00 H new ATOM 591 N GLU A 42 5.376 -7.043 18.699 1.00 0.00 N ATOM 592 CA GLU A 42 6.527 -7.929 18.737 1.00 0.00 C ATOM 593 C GLU A 42 6.379 -9.036 17.690 1.00 0.00 C ATOM 594 O GLU A 42 7.372 -9.532 17.163 1.00 0.00 O ATOM 595 CB GLU A 42 6.719 -8.519 20.136 1.00 0.00 C ATOM 596 CG GLU A 42 7.466 -7.542 21.045 1.00 0.00 C ATOM 597 CD GLU A 42 8.300 -8.290 22.087 1.00 0.00 C ATOM 598 OE1 GLU A 42 7.729 -9.205 22.719 1.00 0.00 O ATOM 599 OE2 GLU A 42 9.488 -7.928 22.228 1.00 0.00 O ATOM 0 H GLU A 42 4.945 -6.864 19.606 1.00 0.00 H new ATOM 0 HA GLU A 42 7.417 -7.347 18.499 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.748 -8.756 20.571 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.274 -9.454 20.067 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.115 -6.905 20.444 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.752 -6.888 21.546 1.00 0.00 H new ATOM 604 N ASP A 43 5.130 -9.390 17.423 1.00 0.00 N ATOM 605 CA ASP A 43 4.839 -10.429 16.449 1.00 0.00 C ATOM 606 C ASP A 43 4.226 -9.794 15.200 1.00 0.00 C ATOM 607 O ASP A 43 3.268 -10.321 14.637 1.00 0.00 O ATOM 608 CB ASP A 43 3.836 -11.440 17.007 1.00 0.00 C ATOM 609 CG ASP A 43 4.449 -12.743 17.523 1.00 0.00 C ATOM 610 OD1 ASP A 43 5.064 -13.448 16.694 1.00 0.00 O ATOM 611 OD2 ASP A 43 4.288 -13.005 18.734 1.00 0.00 O ATOM 0 H ASP A 43 4.309 -8.976 17.864 1.00 0.00 H new ATOM 0 HA ASP A 43 5.772 -10.940 16.211 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.283 -10.969 17.820 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.113 -11.680 16.227 1.00 0.00 H new ATOM 615 N ASP A 44 4.805 -8.670 14.802 1.00 0.00 N ATOM 616 CA ASP A 44 4.327 -7.956 13.629 1.00 0.00 C ATOM 617 C ASP A 44 4.118 -8.950 12.485 1.00 0.00 C ATOM 618 O ASP A 44 4.501 -10.113 12.590 1.00 0.00 O ATOM 619 CB ASP A 44 5.344 -6.911 13.168 1.00 0.00 C ATOM 620 CG ASP A 44 6.796 -7.208 13.551 1.00 0.00 C ATOM 621 OD1 ASP A 44 7.238 -8.342 13.264 1.00 0.00 O ATOM 622 OD2 ASP A 44 7.430 -6.296 14.123 1.00 0.00 O ATOM 0 H ASP A 44 5.600 -8.236 15.271 1.00 0.00 H new ATOM 0 HA ASP A 44 3.394 -7.458 13.893 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.282 -6.819 12.084 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.064 -5.944 13.587 1.00 0.00 H new ATOM 626 N THR A 45 3.509 -8.453 11.417 1.00 0.00 N ATOM 627 CA THR A 45 3.244 -9.283 10.254 1.00 0.00 C ATOM 628 C THR A 45 3.454 -8.480 8.968 1.00 0.00 C ATOM 629 O THR A 45 2.967 -7.358 8.846 1.00 0.00 O ATOM 630 CB THR A 45 1.830 -9.851 10.391 1.00 0.00 C ATOM 631 OG1 THR A 45 1.056 -8.748 10.855 1.00 0.00 O ATOM 632 CG2 THR A 45 1.720 -10.883 11.515 1.00 0.00 C ATOM 0 H THR A 45 3.192 -7.487 11.333 1.00 0.00 H new ATOM 0 HA THR A 45 3.941 -10.119 10.197 1.00 0.00 H new ATOM 0 HB THR A 45 1.530 -10.308 9.448 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.125 -8.859 10.571 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.697 -11.254 11.569 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.397 -11.713 11.314 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.988 -10.418 12.464 1.00 0.00 H new ATOM 640 N TRP A 46 4.181 -9.089 8.042 1.00 0.00 N ATOM 641 CA TRP A 46 4.462 -8.446 6.770 1.00 0.00 C ATOM 642 C TRP A 46 3.452 -8.964 5.744 1.00 0.00 C ATOM 643 O TRP A 46 3.715 -9.945 5.051 1.00 0.00 O ATOM 644 CB TRP A 46 5.915 -8.676 6.348 1.00 0.00 C ATOM 645 CG TRP A 46 6.933 -7.862 7.149 1.00 0.00 C ATOM 646 CD1 TRP A 46 7.604 -8.234 8.247 1.00 0.00 C ATOM 647 CD2 TRP A 46 7.369 -6.515 6.869 1.00 0.00 C ATOM 648 NE1 TRP A 46 8.439 -7.229 8.693 1.00 0.00 N ATOM 649 CE2 TRP A 46 8.291 -6.151 7.829 1.00 0.00 C ATOM 650 CE3 TRP A 46 6.997 -5.634 5.838 1.00 0.00 C ATOM 651 CZ2 TRP A 46 8.919 -4.900 7.853 1.00 0.00 C ATOM 652 CZ3 TRP A 46 7.632 -4.388 5.876 1.00 0.00 C ATOM 653 CH2 TRP A 46 8.563 -4.005 6.836 1.00 0.00 C ATOM 0 H TRP A 46 4.583 -10.020 8.148 1.00 0.00 H new ATOM 0 HA TRP A 46 4.351 -7.365 6.852 1.00 0.00 H new ATOM 0 HB2 TRP A 46 6.149 -9.735 6.453 1.00 0.00 H new ATOM 0 HB3 TRP A 46 6.019 -8.429 5.291 1.00 0.00 H new ATOM 0 HD1 TRP A 46 7.504 -9.198 8.723 1.00 0.00 H new ATOM 0 HE1 TRP A 46 9.052 -7.270 9.507 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.278 -5.898 5.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.639 -4.639 8.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 7.382 -3.673 5.106 1.00 0.00 H new ATOM 0 HH2 TRP A 46 9.009 -3.022 6.797 1.00 0.00 H new ATOM 663 N GLU A 47 2.318 -8.281 5.680 1.00 0.00 N ATOM 664 CA GLU A 47 1.268 -8.661 4.751 1.00 0.00 C ATOM 665 C GLU A 47 1.518 -8.029 3.381 1.00 0.00 C ATOM 666 O GLU A 47 1.850 -6.848 3.288 1.00 0.00 O ATOM 667 CB GLU A 47 -0.109 -8.271 5.292 1.00 0.00 C ATOM 668 CG GLU A 47 -0.537 -9.204 6.426 1.00 0.00 C ATOM 669 CD GLU A 47 -0.939 -10.577 5.886 1.00 0.00 C ATOM 670 OE1 GLU A 47 -2.044 -10.659 5.309 1.00 0.00 O ATOM 671 OE2 GLU A 47 -0.131 -11.514 6.061 1.00 0.00 O ATOM 0 H GLU A 47 2.104 -7.467 6.256 1.00 0.00 H new ATOM 0 HA GLU A 47 1.284 -9.745 4.638 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.084 -7.243 5.652 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.844 -8.309 4.488 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.281 -9.315 7.138 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.374 -8.763 6.968 1.00 0.00 H new ATOM 676 N PRO A 48 1.345 -8.866 2.322 1.00 0.00 N ATOM 677 CA PRO A 48 1.549 -8.402 0.960 1.00 0.00 C ATOM 678 C PRO A 48 0.383 -7.523 0.501 1.00 0.00 C ATOM 679 O PRO A 48 -0.776 -7.830 0.774 1.00 0.00 O ATOM 680 CB PRO A 48 1.701 -9.666 0.132 1.00 0.00 C ATOM 681 CG PRO A 48 1.117 -10.789 0.974 1.00 0.00 C ATOM 682 CD PRO A 48 0.953 -10.270 2.393 1.00 0.00 C ATOM 0 HA PRO A 48 2.430 -7.768 0.859 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.175 -9.576 -0.818 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.749 -9.857 -0.101 1.00 0.00 H new ATOM 0 HG2 PRO A 48 0.156 -11.108 0.571 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.774 -11.659 0.959 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.076 -10.377 2.737 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.582 -10.822 3.092 1.00 0.00 H new ATOM 687 N GLU A 49 0.732 -6.447 -0.191 1.00 0.00 N ATOM 688 CA GLU A 49 -0.271 -5.522 -0.690 1.00 0.00 C ATOM 689 C GLU A 49 -1.491 -6.289 -1.204 1.00 0.00 C ATOM 690 O GLU A 49 -2.627 -5.942 -0.881 1.00 0.00 O ATOM 691 CB GLU A 49 0.311 -4.622 -1.784 1.00 0.00 C ATOM 692 CG GLU A 49 -0.354 -3.244 -1.769 1.00 0.00 C ATOM 693 CD GLU A 49 -0.981 -2.924 -3.128 1.00 0.00 C ATOM 694 OE1 GLU A 49 -0.241 -2.391 -3.983 1.00 0.00 O ATOM 695 OE2 GLU A 49 -2.186 -3.218 -3.280 1.00 0.00 O ATOM 0 H GLU A 49 1.694 -6.196 -0.417 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.589 -4.881 0.133 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.386 -4.513 -1.637 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.168 -5.089 -2.759 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.121 -3.214 -0.995 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.384 -2.483 -1.516 1.00 0.00 H new ATOM 700 N GLN A 50 -1.216 -7.317 -1.994 1.00 0.00 N ATOM 701 CA GLN A 50 -2.278 -8.135 -2.555 1.00 0.00 C ATOM 702 C GLN A 50 -3.259 -8.554 -1.459 1.00 0.00 C ATOM 703 O GLN A 50 -4.473 -8.476 -1.644 1.00 0.00 O ATOM 704 CB GLN A 50 -1.706 -9.356 -3.276 1.00 0.00 C ATOM 705 CG GLN A 50 -2.819 -10.186 -3.919 1.00 0.00 C ATOM 706 CD GLN A 50 -2.345 -10.818 -5.229 1.00 0.00 C ATOM 707 OE1 GLN A 50 -1.896 -11.951 -5.274 1.00 0.00 O ATOM 708 NE2 GLN A 50 -2.470 -10.025 -6.289 1.00 0.00 N ATOM 0 H GLN A 50 -0.273 -7.602 -2.259 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.819 -7.540 -3.291 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.000 -9.033 -4.041 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -1.150 -9.972 -2.569 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.140 -10.967 -3.230 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.686 -9.553 -4.109 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.854 -9.086 -6.181 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.182 -10.355 -7.210 1.00 0.00 H new ATOM 715 N HIS A 51 -2.698 -8.992 -0.342 1.00 0.00 N ATOM 716 CA HIS A 51 -3.508 -9.425 0.784 1.00 0.00 C ATOM 717 C HIS A 51 -4.137 -8.206 1.462 1.00 0.00 C ATOM 718 O HIS A 51 -5.156 -8.325 2.140 1.00 0.00 O ATOM 719 CB HIS A 51 -2.686 -10.281 1.749 1.00 0.00 C ATOM 720 CG HIS A 51 -2.162 -11.560 1.140 1.00 0.00 C ATOM 721 ND1 HIS A 51 -1.568 -12.560 1.891 1.00 0.00 N ATOM 722 CD2 HIS A 51 -2.150 -11.993 -0.153 1.00 0.00 C ATOM 723 CE1 HIS A 51 -1.218 -13.544 1.076 1.00 0.00 C ATOM 724 NE2 HIS A 51 -1.579 -13.190 -0.191 1.00 0.00 N ATOM 0 H HIS A 51 -1.691 -9.056 -0.192 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.320 -10.060 0.429 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.844 -9.693 2.114 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.301 -10.528 2.614 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -2.540 -11.453 -1.003 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.732 -14.465 1.364 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -1.434 -13.753 -1.029 1.00 0.00 H new ATOM 731 N LEU A 52 -3.503 -7.061 1.255 1.00 0.00 N ATOM 732 CA LEU A 52 -3.987 -5.822 1.838 1.00 0.00 C ATOM 733 C LEU A 52 -4.929 -5.131 0.849 1.00 0.00 C ATOM 734 O LEU A 52 -4.587 -4.096 0.280 1.00 0.00 O ATOM 735 CB LEU A 52 -2.815 -4.946 2.284 1.00 0.00 C ATOM 736 CG LEU A 52 -1.888 -5.552 3.339 1.00 0.00 C ATOM 737 CD1 LEU A 52 -0.525 -4.857 3.336 1.00 0.00 C ATOM 738 CD2 LEU A 52 -2.541 -5.529 4.722 1.00 0.00 C ATOM 0 H LEU A 52 -2.658 -6.966 0.691 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.564 -6.026 2.740 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.219 -4.696 1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.215 -4.010 2.675 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.716 -6.597 3.082 1.00 0.00 H new ATOM 0 HD11 LEU A 52 0.115 -5.307 4.095 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.061 -4.971 2.356 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.657 -3.797 3.554 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.860 -5.966 5.453 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.763 -4.499 5.003 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.466 -6.106 4.697 1.00 0.00 H new ATOM 749 N VAL A 53 -6.096 -5.734 0.674 1.00 0.00 N ATOM 750 CA VAL A 53 -7.089 -5.190 -0.237 1.00 0.00 C ATOM 751 C VAL A 53 -7.837 -4.048 0.453 1.00 0.00 C ATOM 752 O VAL A 53 -8.103 -4.110 1.653 1.00 0.00 O ATOM 753 CB VAL A 53 -8.018 -6.304 -0.724 1.00 0.00 C ATOM 754 CG1 VAL A 53 -9.149 -5.738 -1.584 1.00 0.00 C ATOM 755 CG2 VAL A 53 -7.237 -7.378 -1.484 1.00 0.00 C ATOM 0 H VAL A 53 -6.376 -6.593 1.147 1.00 0.00 H new ATOM 0 HA VAL A 53 -6.608 -4.775 -1.123 1.00 0.00 H new ATOM 0 HB VAL A 53 -8.465 -6.773 0.152 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -9.794 -6.551 -1.917 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -9.732 -5.029 -0.997 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -8.727 -5.231 -2.452 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -7.922 -8.157 -1.819 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.748 -6.929 -2.348 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.484 -7.814 -0.827 1.00 0.00 H new ATOM 765 N ASN A 54 -8.154 -3.030 -0.334 1.00 0.00 N ATOM 766 CA ASN A 54 -8.866 -1.875 0.186 1.00 0.00 C ATOM 767 C ASN A 54 -8.004 -1.185 1.246 1.00 0.00 C ATOM 768 O ASN A 54 -8.498 -0.359 2.012 1.00 0.00 O ATOM 769 CB ASN A 54 -10.183 -2.291 0.845 1.00 0.00 C ATOM 770 CG ASN A 54 -10.911 -3.339 0.002 1.00 0.00 C ATOM 771 OD1 ASN A 54 -11.364 -4.360 0.492 1.00 0.00 O ATOM 772 ND2 ASN A 54 -10.995 -3.032 -1.289 1.00 0.00 N ATOM 0 H ASN A 54 -7.931 -2.981 -1.328 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.076 -1.204 -0.647 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -9.985 -2.692 1.839 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -10.821 -1.417 0.975 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -11.461 -3.669 -1.935 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -10.594 -2.160 -1.633 1.00 0.00 H new ATOM 778 N CYS A 55 -6.731 -1.551 1.256 1.00 0.00 N ATOM 779 CA CYS A 55 -5.795 -0.978 2.210 1.00 0.00 C ATOM 780 C CYS A 55 -5.075 0.190 1.532 1.00 0.00 C ATOM 781 O CYS A 55 -4.431 0.998 2.200 1.00 0.00 O ATOM 782 CB CYS A 55 -4.813 -2.025 2.738 1.00 0.00 C ATOM 783 SG CYS A 55 -3.416 -1.202 3.587 1.00 0.00 S ATOM 0 H CYS A 55 -6.325 -2.237 0.619 1.00 0.00 H new ATOM 0 HA CYS A 55 -6.337 -0.613 3.082 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.322 -2.698 3.427 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.441 -2.634 1.914 1.00 0.00 H new ATOM 0 HG CYS A 55 -3.271 0.002 3.118 1.00 0.00 H new ATOM 788 N GLU A 56 -5.206 0.241 0.215 1.00 0.00 N ATOM 789 CA GLU A 56 -4.576 1.296 -0.560 1.00 0.00 C ATOM 790 C GLU A 56 -4.637 2.623 0.201 1.00 0.00 C ATOM 791 O GLU A 56 -3.638 3.332 0.301 1.00 0.00 O ATOM 792 CB GLU A 56 -5.223 1.424 -1.940 1.00 0.00 C ATOM 793 CG GLU A 56 -4.561 0.482 -2.946 1.00 0.00 C ATOM 794 CD GLU A 56 -5.579 -0.497 -3.533 1.00 0.00 C ATOM 795 OE1 GLU A 56 -6.595 -0.005 -4.070 1.00 0.00 O ATOM 796 OE2 GLU A 56 -5.319 -1.715 -3.431 1.00 0.00 O ATOM 0 H GLU A 56 -5.740 -0.432 -0.336 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.529 1.034 -0.710 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.287 1.197 -1.869 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.140 2.453 -2.291 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.106 1.063 -3.748 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.759 -0.071 -2.458 1.00 0.00 H new ATOM 801 N GLU A 57 -5.821 2.918 0.717 1.00 0.00 N ATOM 802 CA GLU A 57 -6.026 4.146 1.465 1.00 0.00 C ATOM 803 C GLU A 57 -4.886 4.357 2.463 1.00 0.00 C ATOM 804 O GLU A 57 -4.242 5.406 2.462 1.00 0.00 O ATOM 805 CB GLU A 57 -7.382 4.136 2.176 1.00 0.00 C ATOM 806 CG GLU A 57 -7.620 5.450 2.922 1.00 0.00 C ATOM 807 CD GLU A 57 -9.086 5.877 2.825 1.00 0.00 C ATOM 808 OE1 GLU A 57 -9.460 6.378 1.743 1.00 0.00 O ATOM 809 OE2 GLU A 57 -9.799 5.693 3.835 1.00 0.00 O ATOM 0 H GLU A 57 -6.648 2.327 0.632 1.00 0.00 H new ATOM 0 HA GLU A 57 -6.027 4.980 0.763 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -8.177 3.978 1.448 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -7.422 3.303 2.878 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -7.340 5.334 3.969 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -6.982 6.230 2.506 1.00 0.00 H new ATOM 814 N TYR A 58 -4.670 3.344 3.288 1.00 0.00 N ATOM 815 CA TYR A 58 -3.617 3.405 4.289 1.00 0.00 C ATOM 816 C TYR A 58 -2.240 3.501 3.630 1.00 0.00 C ATOM 817 O TYR A 58 -1.492 4.446 3.880 1.00 0.00 O ATOM 818 CB TYR A 58 -3.704 2.095 5.073 1.00 0.00 C ATOM 819 CG TYR A 58 -5.054 1.868 5.758 1.00 0.00 C ATOM 820 CD1 TYR A 58 -5.557 2.817 6.624 1.00 0.00 C ATOM 821 CD2 TYR A 58 -5.768 0.713 5.509 1.00 0.00 C ATOM 822 CE1 TYR A 58 -6.827 2.602 7.268 1.00 0.00 C ATOM 823 CE2 TYR A 58 -7.037 0.499 6.153 1.00 0.00 C ATOM 824 CZ TYR A 58 -7.505 1.455 7.001 1.00 0.00 C ATOM 825 OH TYR A 58 -8.705 1.252 7.608 1.00 0.00 O ATOM 0 H TYR A 58 -5.206 2.476 3.285 1.00 0.00 H new ATOM 0 HA TYR A 58 -3.742 4.281 4.925 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -3.508 1.264 4.395 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -2.918 2.083 5.828 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -4.999 3.721 6.819 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.374 -0.030 4.831 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.232 3.336 7.948 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.605 -0.400 5.967 1.00 0.00 H new ATOM 0 HH TYR A 58 -9.075 0.391 7.322 1.00 0.00 H new ATOM 834 N ILE A 59 -1.945 2.512 2.801 1.00 0.00 N ATOM 835 CA ILE A 59 -0.671 2.472 2.105 1.00 0.00 C ATOM 836 C ILE A 59 -0.398 3.838 1.471 1.00 0.00 C ATOM 837 O ILE A 59 0.704 4.373 1.592 1.00 0.00 O ATOM 838 CB ILE A 59 -0.643 1.315 1.104 1.00 0.00 C ATOM 839 CG1 ILE A 59 -0.832 -0.027 1.813 1.00 0.00 C ATOM 840 CG2 ILE A 59 0.638 1.344 0.267 1.00 0.00 C ATOM 841 CD1 ILE A 59 -1.664 -0.987 0.959 1.00 0.00 C ATOM 0 H ILE A 59 -2.568 1.731 2.595 1.00 0.00 H new ATOM 0 HA ILE A 59 0.140 2.277 2.807 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.480 1.438 0.417 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.141 -0.472 2.023 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.324 0.131 2.773 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.632 0.511 -0.436 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.692 2.283 -0.284 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.504 1.258 0.924 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.783 -1.933 1.487 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.645 -0.550 0.771 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.157 -1.162 0.010 1.00 0.00 H new ATOM 852 N HIS A 60 -1.420 4.364 0.813 1.00 0.00 N ATOM 853 CA HIS A 60 -1.305 5.658 0.161 1.00 0.00 C ATOM 854 C HIS A 60 -0.761 6.686 1.155 1.00 0.00 C ATOM 855 O HIS A 60 0.321 7.235 0.956 1.00 0.00 O ATOM 856 CB HIS A 60 -2.641 6.077 -0.455 1.00 0.00 C ATOM 857 CG HIS A 60 -2.811 5.657 -1.896 1.00 0.00 C ATOM 858 ND1 HIS A 60 -3.198 4.466 -2.436 1.00 0.00 N flip ATOM 859 CD2 HIS A 60 -2.574 6.510 -2.958 1.00 0.00 C flip ATOM 860 CE1 HIS A 60 -3.198 4.586 -3.758 1.00 0.00 C flip ATOM 861 NE2 HIS A 60 -2.811 5.852 -4.084 1.00 0.00 N flip ATOM 0 H HIS A 60 -2.332 3.918 0.717 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.596 5.592 -0.665 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.452 5.650 0.135 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.736 7.161 -0.389 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.251 7.538 -2.883 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -3.461 3.809 -4.460 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -2.720 6.227 -5.028 1.00 0.00 H new ATOM 868 N ASP A 61 -1.537 6.915 2.205 1.00 0.00 N ATOM 869 CA ASP A 61 -1.147 7.868 3.229 1.00 0.00 C ATOM 870 C ASP A 61 0.268 7.541 3.712 1.00 0.00 C ATOM 871 O ASP A 61 1.107 8.432 3.835 1.00 0.00 O ATOM 872 CB ASP A 61 -2.086 7.794 4.435 1.00 0.00 C ATOM 873 CG ASP A 61 -2.077 9.029 5.338 1.00 0.00 C ATOM 874 OD1 ASP A 61 -1.795 10.122 4.802 1.00 0.00 O ATOM 875 OD2 ASP A 61 -2.351 8.851 6.545 1.00 0.00 O ATOM 0 H ASP A 61 -2.434 6.457 2.368 1.00 0.00 H new ATOM 0 HA ASP A 61 -1.193 8.867 2.795 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -3.102 7.633 4.076 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.817 6.923 5.033 1.00 0.00 H new ATOM 879 N PHE A 62 0.488 6.260 3.971 1.00 0.00 N ATOM 880 CA PHE A 62 1.788 5.805 4.438 1.00 0.00 C ATOM 881 C PHE A 62 2.885 6.155 3.430 1.00 0.00 C ATOM 882 O PHE A 62 3.987 6.543 3.818 1.00 0.00 O ATOM 883 CB PHE A 62 1.705 4.284 4.575 1.00 0.00 C ATOM 884 CG PHE A 62 3.067 3.593 4.669 1.00 0.00 C ATOM 885 CD1 PHE A 62 3.646 3.393 5.883 1.00 0.00 C ATOM 886 CD2 PHE A 62 3.698 3.178 3.539 1.00 0.00 C ATOM 887 CE1 PHE A 62 4.910 2.751 5.971 1.00 0.00 C ATOM 888 CE2 PHE A 62 4.962 2.536 3.625 1.00 0.00 C ATOM 889 CZ PHE A 62 5.541 2.337 4.840 1.00 0.00 C ATOM 0 H PHE A 62 -0.210 5.524 3.867 1.00 0.00 H new ATOM 0 HA PHE A 62 2.034 6.287 5.384 1.00 0.00 H new ATOM 0 HB2 PHE A 62 1.123 4.041 5.464 1.00 0.00 H new ATOM 0 HB3 PHE A 62 1.163 3.881 3.719 1.00 0.00 H new ATOM 0 HD1 PHE A 62 3.144 3.723 6.781 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.238 3.337 2.575 1.00 0.00 H new ATOM 0 HE1 PHE A 62 5.369 2.592 6.935 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.463 2.206 2.727 1.00 0.00 H new ATOM 0 HZ PHE A 62 6.503 1.850 4.906 1.00 0.00 H new ATOM 898 N ASN A 63 2.547 6.006 2.159 1.00 0.00 N ATOM 899 CA ASN A 63 3.489 6.301 1.093 1.00 0.00 C ATOM 900 C ASN A 63 3.885 7.777 1.163 1.00 0.00 C ATOM 901 O ASN A 63 5.050 8.122 0.967 1.00 0.00 O ATOM 902 CB ASN A 63 2.867 6.043 -0.281 1.00 0.00 C ATOM 903 CG ASN A 63 3.582 4.898 -1.001 1.00 0.00 C ATOM 904 OD1 ASN A 63 4.540 5.092 -1.731 1.00 0.00 O ATOM 905 ND2 ASN A 63 3.065 3.698 -0.754 1.00 0.00 N ATOM 0 H ASN A 63 1.632 5.684 1.842 1.00 0.00 H new ATOM 0 HA ASN A 63 4.357 5.654 1.222 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.810 5.801 -0.166 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.923 6.948 -0.885 1.00 0.00 H new ATOM 0 HD21 ASN A 63 3.472 2.869 -1.186 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.262 3.607 -0.132 1.00 0.00 H new ATOM 911 N ARG A 64 2.893 8.610 1.443 1.00 0.00 N ATOM 912 CA ARG A 64 3.122 10.042 1.541 1.00 0.00 C ATOM 913 C ARG A 64 4.197 10.336 2.590 1.00 0.00 C ATOM 914 O ARG A 64 5.186 11.009 2.299 1.00 0.00 O ATOM 915 CB ARG A 64 1.838 10.781 1.916 1.00 0.00 C ATOM 916 CG ARG A 64 0.715 10.469 0.923 1.00 0.00 C ATOM 917 CD ARG A 64 0.393 11.690 0.059 1.00 0.00 C ATOM 918 NE ARG A 64 -1.065 11.945 0.068 1.00 0.00 N ATOM 919 CZ ARG A 64 -1.669 12.876 -0.683 1.00 0.00 C ATOM 920 NH1 ARG A 64 -0.945 13.645 -1.507 1.00 0.00 N ATOM 921 NH2 ARG A 64 -2.997 13.038 -0.610 1.00 0.00 N ATOM 0 H ARG A 64 1.928 8.321 1.605 1.00 0.00 H new ATOM 0 HA ARG A 64 3.456 10.392 0.564 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.529 10.494 2.921 1.00 0.00 H new ATOM 0 HB3 ARG A 64 2.024 11.855 1.934 1.00 0.00 H new ATOM 0 HG2 ARG A 64 1.009 9.635 0.286 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.178 10.156 1.465 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.926 12.563 0.436 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.735 11.524 -0.962 1.00 0.00 H new ATOM 0 HE ARG A 64 -1.646 11.377 0.684 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.066 13.522 -1.563 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -1.405 14.354 -2.079 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -3.548 12.453 0.017 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -3.457 13.747 -1.182 1.00 0.00 H new ATOM 932 N ARG A 65 3.968 9.817 3.787 1.00 0.00 N ATOM 933 CA ARG A 65 4.904 10.016 4.880 1.00 0.00 C ATOM 934 C ARG A 65 6.324 9.659 4.435 1.00 0.00 C ATOM 935 O ARG A 65 7.223 10.496 4.489 1.00 0.00 O ATOM 936 CB ARG A 65 4.526 9.161 6.091 1.00 0.00 C ATOM 937 CG ARG A 65 3.792 9.993 7.143 1.00 0.00 C ATOM 938 CD ARG A 65 4.738 10.995 7.808 1.00 0.00 C ATOM 939 NE ARG A 65 5.370 10.383 8.998 1.00 0.00 N ATOM 940 CZ ARG A 65 6.387 10.933 9.675 1.00 0.00 C ATOM 941 NH1 ARG A 65 6.892 12.111 9.285 1.00 0.00 N ATOM 942 NH2 ARG A 65 6.898 10.305 10.742 1.00 0.00 N ATOM 0 H ARG A 65 3.148 9.259 4.024 1.00 0.00 H new ATOM 0 HA ARG A 65 4.863 11.067 5.165 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.894 8.332 5.772 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.425 8.726 6.528 1.00 0.00 H new ATOM 0 HG2 ARG A 65 2.962 10.525 6.677 1.00 0.00 H new ATOM 0 HG3 ARG A 65 3.364 9.334 7.899 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.505 11.309 7.100 1.00 0.00 H new ATOM 0 HD3 ARG A 65 4.187 11.890 8.098 1.00 0.00 H new ATOM 0 HE ARG A 65 5.009 9.486 9.323 1.00 0.00 H new ATOM 0 HH11 ARG A 65 6.502 12.589 8.473 1.00 0.00 H new ATOM 0 HH12 ARG A 65 7.666 12.530 9.800 1.00 0.00 H new ATOM 0 HH21 ARG A 65 6.513 9.408 11.039 1.00 0.00 H new ATOM 0 HH22 ARG A 65 7.672 10.723 11.258 1.00 0.00 H new