USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 293 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 18 ASN : amide:sc= -2.36 K(o=-9,f=-16!) USER MOD Set 1.2: A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 21 ASN : amide:sc= 0.0185 K(o=-9,f=-7.5) USER MOD Set 1.4: A 52 ASN : amide:sc= -6.69! C(o=-9!,f=-7.5!) USER MOD Single : A 9 GLN : amide:sc= -0.352 K(o=-0.35,f=-2.9!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.272 K(o=-0.27,f=-1.7!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -4.64 K(o=-4.6,f=-2.6!) USER MOD Single : A 26 GLN : amide:sc= -8.26! C(o=-8.3!,f=-10!) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc=-0.000384 K(o=-0.00038,f=-0.65) USER MOD Single : A 33 SER OG : rot 78:sc= 0.321 USER MOD Single : A 41 SER OG : rot 100:sc= -2.16! USER MOD Single : A 43 ASN : amide:sc= -0.287 X(o=-0.29,f=-0.035) USER MOD Single : A 49 GLN : amide:sc=-0.00665 X(o=-0.0067,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0237) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.987 6.866 -2.708 1.00 0.00 N ATOM 150 CA GLN A 9 2.014 5.846 -3.084 1.00 0.00 C ATOM 151 C GLN A 9 2.672 4.706 -3.870 1.00 0.00 C ATOM 152 O GLN A 9 2.444 3.532 -3.581 1.00 0.00 O ATOM 153 CB GLN A 9 0.883 6.478 -3.902 1.00 0.00 C ATOM 154 CG GLN A 9 0.020 5.474 -4.657 1.00 0.00 C ATOM 155 CD GLN A 9 0.069 5.671 -6.160 1.00 0.00 C ATOM 156 OE1 GLN A 9 0.632 6.646 -6.652 1.00 0.00 O ATOM 157 NE2 GLN A 9 -0.523 4.739 -6.898 1.00 0.00 N ATOM 0 HA GLN A 9 1.599 5.420 -2.170 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.246 7.057 -3.233 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.315 7.179 -4.617 1.00 0.00 H new ATOM 0 HG2 GLN A 9 0.351 4.464 -4.416 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.012 5.561 -4.317 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -0.979 3.945 -6.448 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.522 4.817 -7.915 1.00 0.00 H new ATOM 166 N GLN A 10 3.483 5.058 -4.861 1.00 0.00 N ATOM 167 CA GLN A 10 4.163 4.058 -5.678 1.00 0.00 C ATOM 168 C GLN A 10 5.083 3.191 -4.824 1.00 0.00 C ATOM 169 O GLN A 10 5.050 1.961 -4.905 1.00 0.00 O ATOM 170 CB GLN A 10 4.964 4.736 -6.791 1.00 0.00 C ATOM 171 CG GLN A 10 4.231 4.788 -8.123 1.00 0.00 C ATOM 172 CD GLN A 10 5.175 4.849 -9.305 1.00 0.00 C ATOM 173 OE1 GLN A 10 5.710 3.835 -9.748 1.00 0.00 O ATOM 174 NE2 GLN A 10 5.386 6.051 -9.828 1.00 0.00 N ATOM 0 H GLN A 10 3.686 6.024 -5.118 1.00 0.00 H new ATOM 0 HA GLN A 10 3.406 3.416 -6.127 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.212 5.752 -6.482 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.906 4.205 -6.925 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.593 3.909 -8.217 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.577 5.660 -8.140 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.923 6.868 -9.431 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.011 6.157 -10.627 1.00 0.00 H new ATOM 183 N ASN A 11 5.902 3.841 -4.004 1.00 0.00 N ATOM 184 CA ASN A 11 6.832 3.132 -3.134 1.00 0.00 C ATOM 185 C ASN A 11 6.081 2.214 -2.175 1.00 0.00 C ATOM 186 O ASN A 11 6.571 1.143 -1.815 1.00 0.00 O ATOM 187 CB ASN A 11 7.688 4.133 -2.343 1.00 0.00 C ATOM 188 CG ASN A 11 9.159 4.038 -2.696 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.523 3.541 -3.762 1.00 0.00 O ATOM 190 ND2 ASN A 11 10.016 4.515 -1.800 1.00 0.00 N ATOM 0 H ASN A 11 5.940 4.857 -3.924 1.00 0.00 H new ATOM 0 HA ASN A 11 7.485 2.521 -3.757 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.334 5.145 -2.540 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.561 3.953 -1.276 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.019 4.478 -1.983 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.671 4.919 -0.929 1.00 0.00 H new ATOM 197 N ALA A 12 4.891 2.638 -1.761 1.00 0.00 N ATOM 198 CA ALA A 12 4.080 1.849 -0.843 1.00 0.00 C ATOM 199 C ALA A 12 3.476 0.630 -1.543 1.00 0.00 C ATOM 200 O ALA A 12 3.175 -0.371 -0.900 1.00 0.00 O ATOM 201 CB ALA A 12 2.992 2.713 -0.215 1.00 0.00 C ATOM 0 H ALA A 12 4.469 3.521 -2.046 1.00 0.00 H new ATOM 0 HA ALA A 12 4.729 1.483 -0.048 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.396 2.108 0.468 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.452 3.534 0.335 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.350 3.116 -0.998 1.00 0.00 H new ATOM 207 N PHE A 13 3.311 0.715 -2.865 1.00 0.00 N ATOM 208 CA PHE A 13 2.752 -0.397 -3.642 1.00 0.00 C ATOM 209 C PHE A 13 3.591 -1.654 -3.452 1.00 0.00 C ATOM 210 O PHE A 13 3.092 -2.683 -2.998 1.00 0.00 O ATOM 211 CB PHE A 13 2.694 -0.028 -5.126 1.00 0.00 C ATOM 212 CG PHE A 13 1.703 -0.842 -5.909 1.00 0.00 C ATOM 213 CD1 PHE A 13 1.849 -2.217 -6.015 1.00 0.00 C ATOM 214 CD2 PHE A 13 0.629 -0.234 -6.540 1.00 0.00 C ATOM 215 CE1 PHE A 13 0.938 -2.969 -6.735 1.00 0.00 C ATOM 216 CE2 PHE A 13 -0.282 -0.981 -7.261 1.00 0.00 C ATOM 217 CZ PHE A 13 -0.127 -2.350 -7.358 1.00 0.00 C ATOM 0 H PHE A 13 3.554 1.536 -3.418 1.00 0.00 H new ATOM 0 HA PHE A 13 1.741 -0.594 -3.285 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.439 1.028 -5.220 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.684 -0.157 -5.563 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.682 -2.705 -5.531 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.503 0.836 -6.467 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.060 -4.039 -6.810 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.114 -0.495 -7.748 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.839 -2.936 -7.921 1.00 0.00 H new ATOM 227 N TYR A 14 4.875 -1.561 -3.790 1.00 0.00 N ATOM 228 CA TYR A 14 5.783 -2.696 -3.638 1.00 0.00 C ATOM 229 C TYR A 14 5.795 -3.166 -2.189 1.00 0.00 C ATOM 230 O TYR A 14 5.977 -4.350 -1.915 1.00 0.00 O ATOM 231 CB TYR A 14 7.197 -2.317 -4.085 1.00 0.00 C ATOM 232 CG TYR A 14 7.327 -2.124 -5.580 1.00 0.00 C ATOM 233 CD1 TYR A 14 6.961 -0.925 -6.179 1.00 0.00 C ATOM 234 CD2 TYR A 14 7.820 -3.139 -6.389 1.00 0.00 C ATOM 235 CE1 TYR A 14 7.081 -0.746 -7.544 1.00 0.00 C ATOM 236 CE2 TYR A 14 7.941 -2.966 -7.754 1.00 0.00 C ATOM 237 CZ TYR A 14 7.572 -1.768 -8.328 1.00 0.00 C ATOM 238 OH TYR A 14 7.688 -1.590 -9.683 1.00 0.00 O ATOM 0 H TYR A 14 5.308 -0.718 -4.168 1.00 0.00 H new ATOM 0 HA TYR A 14 5.430 -3.511 -4.270 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.494 -1.397 -3.581 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.891 -3.094 -3.765 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.577 -0.121 -5.569 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.113 -4.078 -5.944 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.791 0.191 -7.995 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.323 -3.767 -8.370 1.00 0.00 H new ATOM 0 HH TYR A 14 8.051 -2.404 -10.090 1.00 0.00 H new ATOM 248 N GLU A 15 5.576 -2.233 -1.266 1.00 0.00 N ATOM 249 CA GLU A 15 5.533 -2.566 0.152 1.00 0.00 C ATOM 250 C GLU A 15 4.236 -3.295 0.454 1.00 0.00 C ATOM 251 O GLU A 15 4.243 -4.359 1.067 1.00 0.00 O ATOM 252 CB GLU A 15 5.655 -1.310 1.009 1.00 0.00 C ATOM 253 CG GLU A 15 6.955 -0.553 0.796 1.00 0.00 C ATOM 254 CD GLU A 15 8.165 -1.320 1.293 1.00 0.00 C ATOM 255 OE1 GLU A 15 8.514 -2.346 0.670 1.00 0.00 O ATOM 256 OE2 GLU A 15 8.763 -0.897 2.304 1.00 0.00 O ATOM 0 H GLU A 15 5.426 -1.246 -1.475 1.00 0.00 H new ATOM 0 HA GLU A 15 6.376 -3.213 0.392 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.818 -0.647 0.789 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.574 -1.588 2.060 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.076 -0.339 -0.266 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.901 0.406 1.311 1.00 0.00 H new ATOM 263 N VAL A 16 3.122 -2.743 -0.032 1.00 0.00 N ATOM 264 CA VAL A 16 1.818 -3.377 0.133 1.00 0.00 C ATOM 265 C VAL A 16 1.966 -4.853 -0.167 1.00 0.00 C ATOM 266 O VAL A 16 1.467 -5.722 0.546 1.00 0.00 O ATOM 267 CB VAL A 16 0.798 -2.798 -0.854 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.515 -3.553 -0.780 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.591 -1.311 -0.605 1.00 0.00 C ATOM 0 H VAL A 16 3.100 -1.860 -0.542 1.00 0.00 H new ATOM 0 HA VAL A 16 1.470 -3.203 1.151 1.00 0.00 H new ATOM 0 HB VAL A 16 1.194 -2.918 -1.862 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.222 -3.123 -1.490 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.346 -4.601 -1.026 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.922 -3.478 0.228 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.137 -0.921 -1.317 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.223 -1.160 0.410 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.538 -0.786 -0.730 1.00 0.00 H new ATOM 279 N LEU A 17 2.693 -5.091 -1.242 1.00 0.00 N ATOM 280 CA LEU A 17 2.993 -6.418 -1.716 1.00 0.00 C ATOM 281 C LEU A 17 4.097 -7.032 -0.848 1.00 0.00 C ATOM 282 O LEU A 17 4.072 -8.217 -0.512 1.00 0.00 O ATOM 283 CB LEU A 17 3.446 -6.313 -3.161 1.00 0.00 C ATOM 284 CG LEU A 17 2.404 -5.743 -4.119 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.921 -5.808 -5.540 1.00 0.00 C ATOM 286 CD2 LEU A 17 1.090 -6.494 -3.998 1.00 0.00 C ATOM 0 H LEU A 17 3.096 -4.351 -1.817 1.00 0.00 H new ATOM 0 HA LEU A 17 2.113 -7.058 -1.655 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.338 -5.688 -3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.735 -7.305 -3.509 1.00 0.00 H new ATOM 0 HG LEU A 17 2.222 -4.701 -3.854 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.172 -5.400 -6.219 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.839 -5.226 -5.620 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.124 -6.845 -5.806 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.363 -6.069 -4.691 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.248 -7.545 -4.238 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.714 -6.407 -2.979 1.00 0.00 H new ATOM 298 N ASN A 18 5.055 -6.178 -0.485 1.00 0.00 N ATOM 299 CA ASN A 18 6.195 -6.535 0.356 1.00 0.00 C ATOM 300 C ASN A 18 6.805 -7.887 -0.016 1.00 0.00 C ATOM 301 O ASN A 18 7.679 -7.967 -0.879 1.00 0.00 O ATOM 302 CB ASN A 18 5.791 -6.512 1.839 1.00 0.00 C ATOM 303 CG ASN A 18 6.865 -7.077 2.752 1.00 0.00 C ATOM 304 OD1 ASN A 18 6.715 -8.166 3.306 1.00 0.00 O ATOM 305 ND2 ASN A 18 7.957 -6.339 2.911 1.00 0.00 N ATOM 0 H ASN A 18 5.059 -5.200 -0.774 1.00 0.00 H new ATOM 0 HA ASN A 18 6.967 -5.786 0.181 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.572 -5.486 2.135 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.872 -7.084 1.969 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.713 -6.669 3.511 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.040 -5.442 2.433 1.00 0.00 H new ATOM 312 N MET A 19 6.371 -8.931 0.672 1.00 0.00 N ATOM 313 CA MET A 19 6.908 -10.272 0.446 1.00 0.00 C ATOM 314 C MET A 19 5.844 -11.248 -0.049 1.00 0.00 C ATOM 315 O MET A 19 4.662 -10.914 -0.125 1.00 0.00 O ATOM 316 CB MET A 19 7.527 -10.797 1.743 1.00 0.00 C ATOM 317 CG MET A 19 9.041 -10.662 1.793 1.00 0.00 C ATOM 318 SD MET A 19 9.872 -12.228 2.129 1.00 0.00 S ATOM 319 CE MET A 19 9.881 -12.229 3.920 1.00 0.00 C ATOM 0 H MET A 19 5.650 -8.880 1.391 1.00 0.00 H new ATOM 0 HA MET A 19 7.666 -10.197 -0.333 1.00 0.00 H new ATOM 0 HB2 MET A 19 7.094 -10.258 2.586 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.260 -11.847 1.864 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.397 -10.263 0.843 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.312 -9.940 2.563 1.00 0.00 H new ATOM 0 HE1 MET A 19 10.364 -13.137 4.281 1.00 0.00 H new ATOM 0 HE2 MET A 19 10.429 -11.359 4.282 1.00 0.00 H new ATOM 0 HE3 MET A 19 8.856 -12.192 4.289 1.00 0.00 H new ATOM 329 N PRO A 20 6.263 -12.485 -0.384 1.00 0.00 N ATOM 330 CA PRO A 20 5.356 -13.530 -0.867 1.00 0.00 C ATOM 331 C PRO A 20 4.356 -13.957 0.204 1.00 0.00 C ATOM 332 O PRO A 20 3.239 -14.369 -0.109 1.00 0.00 O ATOM 333 CB PRO A 20 6.285 -14.693 -1.215 1.00 0.00 C ATOM 334 CG PRO A 20 7.655 -14.104 -1.285 1.00 0.00 C ATOM 335 CD PRO A 20 7.651 -12.961 -0.317 1.00 0.00 C ATOM 0 HA PRO A 20 4.757 -13.186 -1.710 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.233 -15.476 -0.459 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.005 -15.148 -2.165 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.413 -14.841 -1.019 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.884 -13.762 -2.294 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.921 -13.282 0.689 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.360 -12.184 -0.605 1.00 0.00 H new ATOM 343 N ASN A 21 4.765 -13.850 1.471 1.00 0.00 N ATOM 344 CA ASN A 21 3.898 -14.216 2.593 1.00 0.00 C ATOM 345 C ASN A 21 2.495 -13.656 2.387 1.00 0.00 C ATOM 346 O ASN A 21 1.502 -14.261 2.790 1.00 0.00 O ATOM 347 CB ASN A 21 4.480 -13.693 3.908 1.00 0.00 C ATOM 348 CG ASN A 21 5.721 -14.454 4.335 1.00 0.00 C ATOM 349 OD1 ASN A 21 5.859 -15.645 4.054 1.00 0.00 O ATOM 350 ND2 ASN A 21 6.631 -13.769 5.017 1.00 0.00 N ATOM 0 H ASN A 21 5.688 -13.514 1.745 1.00 0.00 H new ATOM 0 HA ASN A 21 3.839 -15.303 2.641 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.725 -12.636 3.799 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.725 -13.766 4.691 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.486 -14.228 5.330 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.475 -12.783 5.228 1.00 0.00 H new ATOM 357 N LEU A 22 2.431 -12.502 1.732 1.00 0.00 N ATOM 358 CA LEU A 22 1.165 -11.851 1.437 1.00 0.00 C ATOM 359 C LEU A 22 1.089 -11.516 -0.045 1.00 0.00 C ATOM 360 O LEU A 22 2.112 -11.487 -0.727 1.00 0.00 O ATOM 361 CB LEU A 22 0.994 -10.592 2.291 1.00 0.00 C ATOM 362 CG LEU A 22 0.484 -9.342 1.572 1.00 0.00 C ATOM 363 CD1 LEU A 22 -0.066 -8.357 2.584 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.592 -8.704 0.748 1.00 0.00 C ATOM 0 H LEU A 22 3.250 -11.997 1.394 1.00 0.00 H new ATOM 0 HA LEU A 22 0.351 -12.534 1.682 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.305 -10.822 3.104 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.956 -10.355 2.746 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.316 -9.631 0.890 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.428 -7.468 2.067 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.888 -8.818 3.131 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.722 -8.075 3.282 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.207 -7.817 0.245 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.416 -8.421 1.403 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.948 -9.416 0.004 1.00 0.00 H new ATOM 376 N ASN A 23 -0.126 -11.259 -0.520 1.00 0.00 N ATOM 377 CA ASN A 23 -0.377 -10.913 -1.928 1.00 0.00 C ATOM 378 C ASN A 23 -1.734 -11.463 -2.365 1.00 0.00 C ATOM 379 O ASN A 23 -1.860 -12.107 -3.406 1.00 0.00 O ATOM 380 CB ASN A 23 0.732 -11.443 -2.858 1.00 0.00 C ATOM 381 CG ASN A 23 0.461 -11.172 -4.327 1.00 0.00 C ATOM 382 OD1 ASN A 23 -0.072 -12.022 -5.041 1.00 0.00 O ATOM 383 ND2 ASN A 23 0.838 -9.985 -4.787 1.00 0.00 N ATOM 0 H ASN A 23 -0.968 -11.283 0.055 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.379 -9.826 -2.006 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.681 -10.984 -2.580 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.841 -12.517 -2.707 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.689 -9.747 -5.768 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.276 -9.311 -4.160 1.00 0.00 H new ATOM 390 N GLU A 24 -2.746 -11.194 -1.554 1.00 0.00 N ATOM 391 CA GLU A 24 -4.103 -11.646 -1.845 1.00 0.00 C ATOM 392 C GLU A 24 -5.137 -10.530 -1.641 1.00 0.00 C ATOM 393 O GLU A 24 -5.426 -9.769 -2.565 1.00 0.00 O ATOM 394 CB GLU A 24 -4.445 -12.869 -0.983 1.00 0.00 C ATOM 395 CG GLU A 24 -5.920 -13.242 -1.001 1.00 0.00 C ATOM 396 CD GLU A 24 -6.139 -14.733 -0.867 1.00 0.00 C ATOM 397 OE1 GLU A 24 -5.462 -15.368 -0.036 1.00 0.00 O ATOM 398 OE2 GLU A 24 -7.003 -15.273 -1.600 1.00 0.00 O ATOM 0 H GLU A 24 -2.655 -10.664 -0.687 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.142 -11.928 -2.897 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.860 -13.721 -1.330 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.142 -12.673 0.046 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.432 -12.728 -0.188 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.369 -12.894 -1.931 1.00 0.00 H new ATOM 405 N ASP A 25 -5.706 -10.450 -0.442 1.00 0.00 N ATOM 406 CA ASP A 25 -6.721 -9.447 -0.130 1.00 0.00 C ATOM 407 C ASP A 25 -6.111 -8.165 0.426 1.00 0.00 C ATOM 408 O ASP A 25 -6.510 -7.061 0.058 1.00 0.00 O ATOM 409 CB ASP A 25 -7.713 -10.025 0.878 1.00 0.00 C ATOM 410 CG ASP A 25 -8.982 -10.517 0.221 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.771 -9.675 -0.262 1.00 0.00 O ATOM 412 OD2 ASP A 25 -9.198 -11.750 0.186 1.00 0.00 O ATOM 0 H ASP A 25 -5.480 -11.072 0.334 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.231 -9.190 -1.058 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.243 -10.848 1.415 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.962 -9.263 1.617 1.00 0.00 H new ATOM 417 N GLN A 26 -5.167 -8.332 1.342 1.00 0.00 N ATOM 418 CA GLN A 26 -4.501 -7.211 2.003 1.00 0.00 C ATOM 419 C GLN A 26 -4.195 -6.063 1.061 1.00 0.00 C ATOM 420 O GLN A 26 -4.388 -4.895 1.397 1.00 0.00 O ATOM 421 CB GLN A 26 -3.197 -7.680 2.634 1.00 0.00 C ATOM 422 CG GLN A 26 -3.357 -8.246 4.035 1.00 0.00 C ATOM 423 CD GLN A 26 -4.106 -7.310 4.964 1.00 0.00 C ATOM 424 OE1 GLN A 26 -4.262 -6.124 4.674 1.00 0.00 O ATOM 425 NE2 GLN A 26 -4.576 -7.842 6.086 1.00 0.00 N ATOM 0 H GLN A 26 -4.839 -9.247 1.650 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.194 -6.846 2.761 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.749 -8.441 1.995 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.500 -6.842 2.669 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.887 -9.197 3.980 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.372 -8.454 4.453 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.423 -8.831 6.285 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.090 -7.262 6.749 1.00 0.00 H new ATOM 434 N ARG A 27 -3.694 -6.405 -0.103 1.00 0.00 N ATOM 435 CA ARG A 27 -3.326 -5.404 -1.091 1.00 0.00 C ATOM 436 C ARG A 27 -4.536 -4.952 -1.884 1.00 0.00 C ATOM 437 O ARG A 27 -4.550 -3.852 -2.429 1.00 0.00 O ATOM 438 CB ARG A 27 -2.243 -5.940 -2.019 1.00 0.00 C ATOM 439 CG ARG A 27 -1.120 -6.649 -1.272 1.00 0.00 C ATOM 440 CD ARG A 27 -1.533 -8.048 -0.840 1.00 0.00 C ATOM 441 NE ARG A 27 -2.483 -8.649 -1.786 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.266 -8.768 -3.100 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.085 -8.463 -3.616 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.222 -9.227 -3.898 1.00 0.00 N ATOM 0 H ARG A 27 -3.530 -7.369 -0.394 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.928 -4.538 -0.562 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.692 -6.632 -2.732 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.825 -5.115 -2.596 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.239 -6.710 -1.911 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.839 -6.065 -0.396 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.649 -8.680 -0.760 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.984 -8.005 0.151 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.367 -8.999 -1.416 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.333 -8.135 -3.010 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.927 -8.556 -4.619 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.127 -9.491 -3.510 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.051 -9.316 -4.900 1.00 0.00 H new ATOM 458 N ASN A 28 -5.565 -5.782 -1.938 1.00 0.00 N ATOM 459 CA ASN A 28 -6.771 -5.408 -2.653 1.00 0.00 C ATOM 460 C ASN A 28 -7.303 -4.091 -2.095 1.00 0.00 C ATOM 461 O ASN A 28 -7.703 -3.196 -2.841 1.00 0.00 O ATOM 462 CB ASN A 28 -7.828 -6.506 -2.529 1.00 0.00 C ATOM 463 CG ASN A 28 -8.603 -6.702 -3.810 1.00 0.00 C ATOM 464 OD1 ASN A 28 -8.124 -7.330 -4.753 1.00 0.00 O ATOM 465 ND2 ASN A 28 -9.819 -6.168 -3.850 1.00 0.00 N ATOM 0 H ASN A 28 -5.590 -6.704 -1.503 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.536 -5.281 -3.710 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.345 -7.443 -2.252 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.518 -6.254 -1.724 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.394 -6.271 -4.686 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.177 -5.655 -3.045 1.00 0.00 H new ATOM 472 N ALA A 29 -7.268 -3.976 -0.770 1.00 0.00 N ATOM 473 CA ALA A 29 -7.720 -2.768 -0.095 1.00 0.00 C ATOM 474 C ALA A 29 -6.567 -1.787 0.066 1.00 0.00 C ATOM 475 O ALA A 29 -6.766 -0.571 0.056 1.00 0.00 O ATOM 476 CB ALA A 29 -8.322 -3.112 1.259 1.00 0.00 C ATOM 0 H ALA A 29 -6.930 -4.707 -0.144 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.490 -2.296 -0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.655 -2.199 1.752 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.172 -3.780 1.120 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.571 -3.604 1.877 1.00 0.00 H new ATOM 482 N PHE A 30 -5.358 -2.324 0.207 1.00 0.00 N ATOM 483 CA PHE A 30 -4.169 -1.497 0.361 1.00 0.00 C ATOM 484 C PHE A 30 -3.800 -0.840 -0.965 1.00 0.00 C ATOM 485 O PHE A 30 -3.642 0.375 -1.032 1.00 0.00 O ATOM 486 CB PHE A 30 -3.002 -2.329 0.899 1.00 0.00 C ATOM 487 CG PHE A 30 -2.986 -2.420 2.389 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.144 -2.674 3.109 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.807 -2.228 3.070 1.00 0.00 C ATOM 490 CE1 PHE A 30 -4.112 -2.737 4.485 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.768 -2.283 4.436 1.00 0.00 C ATOM 492 CZ PHE A 30 -2.920 -2.539 5.153 1.00 0.00 C ATOM 0 H PHE A 30 -5.178 -3.328 0.218 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.386 -0.710 1.083 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.056 -3.334 0.480 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.064 -1.892 0.557 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.078 -2.824 2.587 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.899 -2.031 2.519 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.016 -2.941 5.039 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.834 -2.126 4.955 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.889 -2.584 6.232 1.00 0.00 H new ATOM 502 N ILE A 31 -3.701 -1.634 -2.029 1.00 0.00 N ATOM 503 CA ILE A 31 -3.390 -1.096 -3.337 1.00 0.00 C ATOM 504 C ILE A 31 -4.355 0.043 -3.651 1.00 0.00 C ATOM 505 O ILE A 31 -3.961 1.083 -4.178 1.00 0.00 O ATOM 506 CB ILE A 31 -3.488 -2.177 -4.434 1.00 0.00 C ATOM 507 CG1 ILE A 31 -2.508 -3.320 -4.149 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.205 -1.561 -5.788 1.00 0.00 C ATOM 509 CD1 ILE A 31 -2.906 -4.632 -4.791 1.00 0.00 C ATOM 0 H ILE A 31 -3.832 -2.645 -2.005 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.364 -0.729 -3.322 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.498 -2.587 -4.437 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.518 -3.036 -4.505 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.431 -3.461 -3.071 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.275 -2.328 -6.559 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.934 -0.776 -5.990 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.202 -1.135 -5.791 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.167 -5.395 -4.547 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.882 -4.939 -4.416 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.955 -4.508 -5.873 1.00 0.00 H new ATOM 521 N GLN A 32 -5.623 -0.159 -3.291 1.00 0.00 N ATOM 522 CA GLN A 32 -6.644 0.857 -3.502 1.00 0.00 C ATOM 523 C GLN A 32 -6.395 2.037 -2.567 1.00 0.00 C ATOM 524 O GLN A 32 -6.599 3.194 -2.938 1.00 0.00 O ATOM 525 CB GLN A 32 -8.039 0.277 -3.257 1.00 0.00 C ATOM 526 CG GLN A 32 -8.393 -0.871 -4.189 1.00 0.00 C ATOM 527 CD GLN A 32 -9.128 -0.406 -5.430 1.00 0.00 C ATOM 528 OE1 GLN A 32 -8.621 0.414 -6.195 1.00 0.00 O ATOM 529 NE2 GLN A 32 -10.329 -0.926 -5.635 1.00 0.00 N ATOM 0 H GLN A 32 -5.963 -1.016 -2.854 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.591 1.199 -4.536 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.103 -0.070 -2.226 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.778 1.069 -3.373 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -7.481 -1.390 -4.484 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -9.011 -1.592 -3.654 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -10.711 -1.603 -4.975 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -10.872 -0.649 -6.453 1.00 0.00 H new ATOM 538 N SER A 33 -5.936 1.730 -1.354 1.00 0.00 N ATOM 539 CA SER A 33 -5.635 2.758 -0.364 1.00 0.00 C ATOM 540 C SER A 33 -4.562 3.698 -0.891 1.00 0.00 C ATOM 541 O SER A 33 -4.572 4.896 -0.607 1.00 0.00 O ATOM 542 CB SER A 33 -5.181 2.122 0.947 1.00 0.00 C ATOM 543 OG SER A 33 -6.289 1.806 1.772 1.00 0.00 O ATOM 0 H SER A 33 -5.765 0.776 -1.035 1.00 0.00 H new ATOM 0 HA SER A 33 -6.542 3.331 -0.175 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.610 1.217 0.737 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.514 2.805 1.474 1.00 0.00 H new ATOM 0 HG SER A 33 -6.718 0.988 1.445 1.00 0.00 H new ATOM 656 N SER A 41 -0.450 6.550 2.052 1.00 0.00 N ATOM 657 CA SER A 41 0.271 5.482 1.377 1.00 0.00 C ATOM 658 C SER A 41 1.308 4.873 2.305 1.00 0.00 C ATOM 659 O SER A 41 1.711 3.722 2.140 1.00 0.00 O ATOM 660 CB SER A 41 0.915 5.987 0.091 1.00 0.00 C ATOM 661 OG SER A 41 0.018 5.860 -0.999 1.00 0.00 O ATOM 0 HA SER A 41 -0.443 4.704 1.106 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.207 7.031 0.209 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.825 5.423 -0.112 1.00 0.00 H new ATOM 0 HG SER A 41 -0.401 6.727 -1.181 1.00 0.00 H new ATOM 667 N ALA A 42 1.709 5.635 3.307 1.00 0.00 N ATOM 668 CA ALA A 42 2.652 5.142 4.286 1.00 0.00 C ATOM 669 C ALA A 42 1.919 4.211 5.251 1.00 0.00 C ATOM 670 O ALA A 42 2.521 3.351 5.889 1.00 0.00 O ATOM 671 CB ALA A 42 3.312 6.292 5.032 1.00 0.00 C ATOM 0 H ALA A 42 1.396 6.593 3.461 1.00 0.00 H new ATOM 0 HA ALA A 42 3.444 4.589 3.781 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.017 5.895 5.763 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.843 6.928 4.324 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.550 6.878 5.545 1.00 0.00 H new ATOM 677 N ASN A 43 0.595 4.393 5.331 1.00 0.00 N ATOM 678 CA ASN A 43 -0.251 3.576 6.189 1.00 0.00 C ATOM 679 C ASN A 43 -0.340 2.178 5.614 1.00 0.00 C ATOM 680 O ASN A 43 -0.139 1.182 6.307 1.00 0.00 O ATOM 681 CB ASN A 43 -1.651 4.180 6.245 1.00 0.00 C ATOM 682 CG ASN A 43 -1.765 5.293 7.268 1.00 0.00 C ATOM 683 OD1 ASN A 43 -2.215 6.395 6.956 1.00 0.00 O ATOM 684 ND2 ASN A 43 -1.359 5.008 8.500 1.00 0.00 N ATOM 0 H ASN A 43 0.090 5.106 4.805 1.00 0.00 H new ATOM 0 HA ASN A 43 0.174 3.540 7.192 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.915 4.567 5.261 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.371 3.397 6.483 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -1.414 5.716 9.232 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.992 4.081 8.714 1.00 0.00 H new ATOM 691 N VAL A 44 -0.611 2.134 4.318 1.00 0.00 N ATOM 692 CA VAL A 44 -0.696 0.885 3.590 1.00 0.00 C ATOM 693 C VAL A 44 0.619 0.135 3.714 1.00 0.00 C ATOM 694 O VAL A 44 0.649 -1.059 3.985 1.00 0.00 O ATOM 695 CB VAL A 44 -1.009 1.112 2.101 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.497 0.992 1.850 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.513 2.458 1.604 1.00 0.00 C ATOM 0 H VAL A 44 -0.777 2.962 3.747 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.509 0.303 4.023 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.479 0.339 1.545 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.702 1.155 0.792 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.835 -0.004 2.136 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.027 1.738 2.442 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.759 2.569 0.548 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.991 3.255 2.173 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.568 2.518 1.733 1.00 0.00 H new ATOM 707 N LEU A 45 1.706 0.872 3.528 1.00 0.00 N ATOM 708 CA LEU A 45 3.051 0.321 3.631 1.00 0.00 C ATOM 709 C LEU A 45 3.335 -0.087 5.074 1.00 0.00 C ATOM 710 O LEU A 45 3.820 -1.186 5.335 1.00 0.00 O ATOM 711 CB LEU A 45 4.082 1.348 3.129 1.00 0.00 C ATOM 712 CG LEU A 45 5.462 1.330 3.806 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.415 2.020 5.162 1.00 0.00 C ATOM 714 CD2 LEU A 45 6.013 -0.085 3.929 1.00 0.00 C ATOM 0 H LEU A 45 1.681 1.866 3.302 1.00 0.00 H new ATOM 0 HA LEU A 45 3.128 -0.568 3.004 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.226 1.191 2.060 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.657 2.344 3.251 1.00 0.00 H new ATOM 0 HG LEU A 45 6.145 1.889 3.166 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.404 1.993 5.619 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.104 3.057 5.032 1.00 0.00 H new ATOM 0 HD13 LEU A 45 4.703 1.506 5.808 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.989 -0.054 4.413 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.331 -0.690 4.526 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.113 -0.524 2.936 1.00 0.00 H new ATOM 725 N ALA A 46 3.015 0.802 6.012 1.00 0.00 N ATOM 726 CA ALA A 46 3.228 0.517 7.426 1.00 0.00 C ATOM 727 C ALA A 46 2.622 -0.834 7.779 1.00 0.00 C ATOM 728 O ALA A 46 3.288 -1.704 8.347 1.00 0.00 O ATOM 729 CB ALA A 46 2.627 1.617 8.289 1.00 0.00 C ATOM 0 H ALA A 46 2.611 1.718 5.819 1.00 0.00 H new ATOM 0 HA ALA A 46 4.300 0.482 7.621 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.796 1.387 9.341 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.099 2.569 8.045 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.556 1.684 8.099 1.00 0.00 H new ATOM 735 N GLU A 47 1.364 -1.019 7.407 1.00 0.00 N ATOM 736 CA GLU A 47 0.695 -2.273 7.660 1.00 0.00 C ATOM 737 C GLU A 47 1.185 -3.313 6.663 1.00 0.00 C ATOM 738 O GLU A 47 1.291 -4.491 6.988 1.00 0.00 O ATOM 739 CB GLU A 47 -0.820 -2.107 7.568 1.00 0.00 C ATOM 740 CG GLU A 47 -1.419 -1.304 8.713 1.00 0.00 C ATOM 741 CD GLU A 47 -0.982 -1.812 10.074 1.00 0.00 C ATOM 742 OE1 GLU A 47 0.162 -1.515 10.479 1.00 0.00 O ATOM 743 OE2 GLU A 47 -1.785 -2.504 10.736 1.00 0.00 O ATOM 0 H GLU A 47 0.795 -0.318 6.933 1.00 0.00 H new ATOM 0 HA GLU A 47 0.930 -2.607 8.671 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.066 -1.618 6.625 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.284 -3.093 7.546 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.129 -0.259 8.609 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.506 -1.341 8.648 1.00 0.00 H new ATOM 750 N ALA A 48 1.515 -2.864 5.445 1.00 0.00 N ATOM 751 CA ALA A 48 2.021 -3.769 4.411 1.00 0.00 C ATOM 752 C ALA A 48 3.107 -4.677 4.969 1.00 0.00 C ATOM 753 O ALA A 48 3.332 -5.780 4.471 1.00 0.00 O ATOM 754 CB ALA A 48 2.548 -2.981 3.231 1.00 0.00 C ATOM 0 H ALA A 48 1.441 -1.889 5.155 1.00 0.00 H new ATOM 0 HA ALA A 48 1.195 -4.394 4.073 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.920 -3.668 2.471 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.745 -2.375 2.810 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.358 -2.331 3.560 1.00 0.00 H new ATOM 760 N GLN A 49 3.775 -4.199 6.007 1.00 0.00 N ATOM 761 CA GLN A 49 4.834 -4.944 6.649 1.00 0.00 C ATOM 762 C GLN A 49 4.269 -5.845 7.745 1.00 0.00 C ATOM 763 O GLN A 49 4.798 -6.923 8.010 1.00 0.00 O ATOM 764 CB GLN A 49 5.846 -3.951 7.213 1.00 0.00 C ATOM 765 CG GLN A 49 6.021 -4.024 8.718 1.00 0.00 C ATOM 766 CD GLN A 49 7.108 -3.101 9.230 1.00 0.00 C ATOM 767 OE1 GLN A 49 6.845 -2.189 10.016 1.00 0.00 O ATOM 768 NE2 GLN A 49 8.337 -3.329 8.785 1.00 0.00 N ATOM 0 H GLN A 49 3.595 -3.285 6.424 1.00 0.00 H new ATOM 0 HA GLN A 49 5.328 -5.592 5.926 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.811 -4.125 6.738 1.00 0.00 H new ATOM 0 HB3 GLN A 49 5.536 -2.941 6.944 1.00 0.00 H new ATOM 0 HG2 GLN A 49 5.078 -3.770 9.201 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.258 -5.049 9.002 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.510 -4.096 8.135 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.109 -2.738 9.093 1.00 0.00 H new ATOM 777 N LYS A 50 3.187 -5.394 8.375 1.00 0.00 N ATOM 778 CA LYS A 50 2.551 -6.165 9.438 1.00 0.00 C ATOM 779 C LYS A 50 1.663 -7.257 8.860 1.00 0.00 C ATOM 780 O LYS A 50 1.645 -8.378 9.359 1.00 0.00 O ATOM 781 CB LYS A 50 1.719 -5.247 10.344 1.00 0.00 C ATOM 782 CG LYS A 50 0.713 -5.985 11.225 1.00 0.00 C ATOM 783 CD LYS A 50 1.279 -6.258 12.609 1.00 0.00 C ATOM 784 CE LYS A 50 1.675 -7.717 12.775 1.00 0.00 C ATOM 785 NZ LYS A 50 0.686 -8.470 13.595 1.00 0.00 N ATOM 0 H LYS A 50 2.735 -4.503 8.169 1.00 0.00 H new ATOM 0 HA LYS A 50 3.339 -6.632 10.030 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.393 -4.676 10.982 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.184 -4.529 9.722 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.198 -5.393 11.314 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.436 -6.927 10.752 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.149 -5.623 12.779 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.539 -5.993 13.364 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.763 -8.183 11.794 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.657 -7.776 13.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.946 -9.477 13.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.682 -8.095 14.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.261 -8.365 13.179 1.00 0.00 H new ATOM 799 N LEU A 51 0.913 -6.915 7.823 1.00 0.00 N ATOM 800 CA LEU A 51 0.007 -7.870 7.196 1.00 0.00 C ATOM 801 C LEU A 51 0.786 -9.040 6.620 1.00 0.00 C ATOM 802 O LEU A 51 0.459 -10.201 6.853 1.00 0.00 O ATOM 803 CB LEU A 51 -0.832 -7.227 6.077 1.00 0.00 C ATOM 804 CG LEU A 51 -1.077 -5.720 6.183 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.888 -5.050 4.833 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.463 -5.439 6.732 1.00 0.00 C ATOM 0 H LEU A 51 0.912 -5.988 7.398 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.672 -8.218 7.975 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.340 -7.426 5.125 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.800 -7.728 6.046 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.346 -5.304 6.876 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.067 -3.979 4.930 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.131 -5.218 4.483 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.592 -5.472 4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.616 -4.362 6.799 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.212 -5.871 6.068 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.558 -5.882 7.724 1.00 0.00 H new ATOM 818 N ASN A 52 1.828 -8.727 5.868 1.00 0.00 N ATOM 819 CA ASN A 52 2.657 -9.762 5.264 1.00 0.00 C ATOM 820 C ASN A 52 3.157 -10.722 6.326 1.00 0.00 C ATOM 821 O ASN A 52 3.247 -11.928 6.103 1.00 0.00 O ATOM 822 CB ASN A 52 3.849 -9.143 4.545 1.00 0.00 C ATOM 823 CG ASN A 52 4.724 -10.184 3.878 1.00 0.00 C ATOM 824 OD1 ASN A 52 5.628 -10.742 4.502 1.00 0.00 O ATOM 825 ND2 ASN A 52 4.468 -10.450 2.606 1.00 0.00 N ATOM 0 H ASN A 52 2.120 -7.772 5.661 1.00 0.00 H new ATOM 0 HA ASN A 52 2.047 -10.305 4.542 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.491 -8.438 3.795 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.445 -8.574 5.259 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.029 -11.140 2.106 1.00 0.00 H new ATOM 0 HD22 ASN A 52 3.710 -9.965 2.126 1.00 0.00 H new ATOM 832 N ASP A 53 3.488 -10.168 7.481 1.00 0.00 N ATOM 833 CA ASP A 53 3.987 -10.962 8.584 1.00 0.00 C ATOM 834 C ASP A 53 2.841 -11.500 9.434 1.00 0.00 C ATOM 835 O ASP A 53 2.982 -12.524 10.101 1.00 0.00 O ATOM 836 CB ASP A 53 4.944 -10.145 9.452 1.00 0.00 C ATOM 837 CG ASP A 53 5.925 -9.330 8.628 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.129 -9.669 7.443 1.00 0.00 O ATOM 839 OD2 ASP A 53 6.487 -8.355 9.169 1.00 0.00 O ATOM 0 H ASP A 53 3.419 -9.169 7.676 1.00 0.00 H new ATOM 0 HA ASP A 53 4.531 -11.807 8.163 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.368 -9.476 10.091 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.497 -10.817 10.109 1.00 0.00 H new ATOM 844 N VAL A 54 1.704 -10.803 9.408 1.00 0.00 N ATOM 845 CA VAL A 54 0.541 -11.211 10.181 1.00 0.00 C ATOM 846 C VAL A 54 0.195 -12.675 9.908 1.00 0.00 C ATOM 847 O VAL A 54 -0.420 -13.346 10.735 1.00 0.00 O ATOM 848 CB VAL A 54 -0.675 -10.304 9.873 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.383 -10.728 8.594 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.648 -10.296 11.045 1.00 0.00 C ATOM 0 H VAL A 54 1.569 -9.954 8.859 1.00 0.00 H new ATOM 0 HA VAL A 54 0.788 -11.105 11.237 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.300 -9.292 9.722 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.231 -10.068 8.411 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.688 -10.667 7.756 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.737 -11.754 8.697 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.496 -9.653 10.809 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.002 -11.310 11.231 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.143 -9.919 11.935 1.00 0.00 H new