USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 351 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 HIS : no HD1:sc= -49.4! C(o=-58!,f=-50!) USER MOD Set 1.2: A 37 CYS SG : rot -128:sc= -8.18! USER MOD Single : A 14 THR OG1 : rot 180:sc= -1.06 USER MOD Single : A 17 ASN : amide:sc= 0.0139 X(o=0.014,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.885 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.157 K(o=-0.16,f=-0.94!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -6.329 -3.416 -4.235 1.00 0.00 N ATOM 145 CA ARG A 12 -6.196 -4.831 -3.899 1.00 0.00 C ATOM 146 C ARG A 12 -5.825 -5.000 -2.428 1.00 0.00 C ATOM 147 O ARG A 12 -4.656 -4.897 -2.055 1.00 0.00 O ATOM 148 CB ARG A 12 -5.146 -5.500 -4.790 1.00 0.00 C ATOM 149 CG ARG A 12 -5.733 -6.152 -6.033 1.00 0.00 C ATOM 150 CD ARG A 12 -5.104 -7.510 -6.300 1.00 0.00 C ATOM 151 NE ARG A 12 -5.014 -7.802 -7.730 1.00 0.00 N ATOM 152 CZ ARG A 12 -4.061 -7.323 -8.526 1.00 0.00 C ATOM 153 NH1 ARG A 12 -3.121 -6.522 -8.041 1.00 0.00 N ATOM 154 NH2 ARG A 12 -4.049 -7.645 -9.813 1.00 0.00 N ATOM 0 HA ARG A 12 -7.157 -5.314 -4.073 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.410 -4.755 -5.093 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.616 -6.255 -4.209 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.810 -6.266 -5.911 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.577 -5.502 -6.894 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.107 -7.540 -5.861 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.692 -8.285 -5.808 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.723 -8.408 -8.142 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.126 -6.270 -7.053 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.393 -6.158 -8.656 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.770 -8.259 -10.192 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.319 -7.278 -10.424 1.00 0.00 H new ATOM 168 N VAL A 13 -6.832 -5.253 -1.596 1.00 0.00 N ATOM 169 CA VAL A 13 -6.621 -5.429 -0.163 1.00 0.00 C ATOM 170 C VAL A 13 -6.167 -6.849 0.167 1.00 0.00 C ATOM 171 O VAL A 13 -6.528 -7.804 -0.524 1.00 0.00 O ATOM 172 CB VAL A 13 -7.903 -5.113 0.632 1.00 0.00 C ATOM 173 CG1 VAL A 13 -9.020 -6.074 0.252 1.00 0.00 C ATOM 174 CG2 VAL A 13 -7.631 -5.159 2.128 1.00 0.00 C ATOM 0 H VAL A 13 -7.804 -5.341 -1.891 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.836 -4.730 0.126 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.225 -4.103 0.378 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.916 -5.834 0.824 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.233 -5.981 -0.813 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.711 -7.096 0.472 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.548 -4.933 2.672 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.281 -6.154 2.404 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.868 -4.423 2.382 1.00 0.00 H new ATOM 184 N THR A 14 -5.367 -6.979 1.223 1.00 0.00 N ATOM 185 CA THR A 14 -4.852 -8.281 1.642 1.00 0.00 C ATOM 186 C THR A 14 -4.122 -8.956 0.487 1.00 0.00 C ATOM 187 O THR A 14 -4.026 -8.389 -0.601 1.00 0.00 O ATOM 188 CB THR A 14 -5.984 -9.173 2.160 1.00 0.00 C ATOM 189 OG1 THR A 14 -7.248 -8.583 1.911 1.00 0.00 O ATOM 190 CG2 THR A 14 -5.891 -9.443 3.645 1.00 0.00 C ATOM 0 H THR A 14 -5.061 -6.199 1.804 1.00 0.00 H new ATOM 0 HA THR A 14 -4.145 -8.126 2.457 1.00 0.00 H new ATOM 0 HB THR A 14 -5.879 -10.115 1.622 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.956 -9.171 2.249 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.720 -10.080 3.952 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.948 -9.944 3.865 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.937 -8.500 4.190 1.00 0.00 H new ATOM 198 N CYS A 15 -3.582 -10.149 0.720 1.00 0.00 N ATOM 199 CA CYS A 15 -2.843 -10.837 -0.330 1.00 0.00 C ATOM 200 C CYS A 15 -3.748 -11.595 -1.294 1.00 0.00 C ATOM 201 O CYS A 15 -4.608 -12.375 -0.879 1.00 0.00 O ATOM 202 CB CYS A 15 -1.783 -11.762 0.243 1.00 0.00 C ATOM 203 SG CYS A 15 -0.219 -11.665 -0.677 1.00 0.00 S ATOM 0 H CYS A 15 -3.640 -10.649 1.607 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.346 -10.055 -0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.605 -11.505 1.287 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.150 -12.788 0.225 1.00 0.00 H new ATOM 208 N PRO A 16 -3.541 -11.384 -2.614 1.00 0.00 N ATOM 209 CA PRO A 16 -4.316 -12.054 -3.661 1.00 0.00 C ATOM 210 C PRO A 16 -4.075 -13.554 -3.660 1.00 0.00 C ATOM 211 O PRO A 16 -4.824 -14.315 -4.274 1.00 0.00 O ATOM 212 CB PRO A 16 -3.795 -11.430 -4.960 1.00 0.00 C ATOM 213 CG PRO A 16 -2.437 -10.928 -4.618 1.00 0.00 C ATOM 214 CD PRO A 16 -2.518 -10.486 -3.185 1.00 0.00 C ATOM 0 HA PRO A 16 -5.390 -11.926 -3.523 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.755 -12.165 -5.764 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.443 -10.621 -5.299 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.687 -11.709 -4.745 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.150 -10.101 -5.267 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.560 -10.591 -2.676 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.809 -9.439 -3.102 1.00 0.00 H new ATOM 222 N ASN A 17 -3.047 -13.983 -2.931 1.00 0.00 N ATOM 223 CA ASN A 17 -2.725 -15.393 -2.802 1.00 0.00 C ATOM 224 C ASN A 17 -2.993 -15.827 -1.366 1.00 0.00 C ATOM 225 O ASN A 17 -3.239 -17.001 -1.087 1.00 0.00 O ATOM 226 CB ASN A 17 -1.260 -15.646 -3.169 1.00 0.00 C ATOM 227 CG ASN A 17 -1.088 -16.860 -4.061 1.00 0.00 C ATOM 228 OD1 ASN A 17 -0.640 -16.748 -5.202 1.00 0.00 O ATOM 229 ND2 ASN A 17 -1.443 -18.031 -3.544 1.00 0.00 N ATOM 0 H ASN A 17 -2.420 -13.363 -2.418 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.347 -15.972 -3.485 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.858 -14.768 -3.674 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.679 -15.783 -2.257 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.349 -18.883 -4.098 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.810 -18.079 -2.593 1.00 0.00 H new ATOM 236 N HIS A 18 -3.051 -14.858 -0.465 1.00 0.00 N ATOM 237 CA HIS A 18 -3.383 -15.144 0.908 1.00 0.00 C ATOM 238 C HIS A 18 -4.227 -14.040 1.496 1.00 0.00 C ATOM 239 O HIS A 18 -3.716 -13.115 2.141 1.00 0.00 O ATOM 240 CB HIS A 18 -2.188 -15.408 1.796 1.00 0.00 C ATOM 241 CG HIS A 18 -0.893 -14.918 1.323 1.00 0.00 C ATOM 242 ND1 HIS A 18 -0.532 -14.845 0.021 1.00 0.00 N ATOM 243 CD2 HIS A 18 0.050 -14.351 2.063 1.00 0.00 C ATOM 244 CE1 HIS A 18 0.623 -14.212 0.005 1.00 0.00 C ATOM 245 NE2 HIS A 18 1.004 -13.893 1.224 1.00 0.00 N ATOM 0 H HIS A 18 -2.872 -13.874 -0.666 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.951 -16.074 0.878 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.384 -14.962 2.771 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.109 -16.484 1.948 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.054 -14.270 3.140 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.183 -13.985 -0.890 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.856 -13.396 1.485 1.00 0.00 H new ATOM 253 N PRO A 19 -5.557 -14.183 1.327 1.00 0.00 N ATOM 254 CA PRO A 19 -6.561 -13.259 1.869 1.00 0.00 C ATOM 255 C PRO A 19 -6.610 -13.365 3.382 1.00 0.00 C ATOM 256 O PRO A 19 -7.654 -13.202 4.011 1.00 0.00 O ATOM 257 CB PRO A 19 -7.865 -13.774 1.264 1.00 0.00 C ATOM 258 CG PRO A 19 -7.610 -15.225 1.055 1.00 0.00 C ATOM 259 CD PRO A 19 -6.184 -15.317 0.630 1.00 0.00 C ATOM 0 HA PRO A 19 -6.357 -12.214 1.635 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.709 -13.608 1.933 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -8.098 -13.269 0.326 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.785 -15.791 1.970 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.274 -15.635 0.295 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.737 -16.267 0.921 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.079 -15.234 -0.452 1.00 0.00 H new ATOM 267 N ASP A 20 -5.445 -13.625 3.942 1.00 0.00 N ATOM 268 CA ASP A 20 -5.261 -13.749 5.359 1.00 0.00 C ATOM 269 C ASP A 20 -4.005 -12.980 5.731 1.00 0.00 C ATOM 270 O ASP A 20 -4.007 -12.158 6.647 1.00 0.00 O ATOM 271 CB ASP A 20 -5.132 -15.219 5.768 1.00 0.00 C ATOM 272 CG ASP A 20 -6.309 -15.691 6.601 1.00 0.00 C ATOM 273 OD1 ASP A 20 -7.462 -15.513 6.154 1.00 0.00 O ATOM 274 OD2 ASP A 20 -6.077 -16.237 7.701 1.00 0.00 O ATOM 0 H ASP A 20 -4.587 -13.757 3.406 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.125 -13.343 5.885 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.052 -15.837 4.874 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.211 -15.357 6.334 1.00 0.00 H new ATOM 279 N ALA A 21 -2.933 -13.245 4.983 1.00 0.00 N ATOM 280 CA ALA A 21 -1.664 -12.567 5.205 1.00 0.00 C ATOM 281 C ALA A 21 -1.673 -11.192 4.609 1.00 0.00 C ATOM 282 O ALA A 21 -1.445 -10.994 3.412 1.00 0.00 O ATOM 283 CB ALA A 21 -0.502 -13.363 4.661 1.00 0.00 C ATOM 0 H ALA A 21 -2.922 -13.923 4.221 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.536 -12.478 6.284 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.427 -12.824 4.846 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.463 -14.334 5.155 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.630 -13.507 3.588 1.00 0.00 H new ATOM 289 N ILE A 22 -1.987 -10.283 5.495 1.00 0.00 N ATOM 290 CA ILE A 22 -2.093 -8.883 5.199 1.00 0.00 C ATOM 291 C ILE A 22 -0.742 -8.259 4.830 1.00 0.00 C ATOM 292 O ILE A 22 0.033 -7.874 5.706 1.00 0.00 O ATOM 293 CB ILE A 22 -2.674 -8.137 6.402 1.00 0.00 C ATOM 294 CG1 ILE A 22 -2.173 -8.739 7.730 1.00 0.00 C ATOM 295 CG2 ILE A 22 -4.194 -8.118 6.330 1.00 0.00 C ATOM 296 CD1 ILE A 22 -3.162 -9.656 8.423 1.00 0.00 C ATOM 0 H ILE A 22 -2.181 -10.506 6.471 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.753 -8.790 4.337 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.323 -7.105 6.369 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.256 -9.295 7.538 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.916 -7.925 8.408 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.592 -7.584 7.193 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.509 -7.616 5.415 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.571 -9.141 6.331 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.724 -10.032 9.347 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.073 -9.102 8.652 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.402 -10.494 7.768 1.00 0.00 H new ATOM 308 N LEU A 23 -0.490 -8.148 3.520 1.00 0.00 N ATOM 309 CA LEU A 23 0.745 -7.547 3.009 1.00 0.00 C ATOM 310 C LEU A 23 1.159 -6.388 3.890 1.00 0.00 C ATOM 311 O LEU A 23 0.353 -5.533 4.199 1.00 0.00 O ATOM 312 CB LEU A 23 0.527 -7.012 1.593 1.00 0.00 C ATOM 313 CG LEU A 23 0.836 -7.987 0.468 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.444 -8.580 -0.093 1.00 0.00 C ATOM 315 CD2 LEU A 23 1.629 -7.295 -0.628 1.00 0.00 C ATOM 0 H LEU A 23 -1.129 -8.469 2.793 1.00 0.00 H new ATOM 0 HA LEU A 23 1.519 -8.314 3.004 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.512 -6.695 1.500 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.145 -6.124 1.460 1.00 0.00 H new ATOM 0 HG LEU A 23 1.440 -8.800 0.872 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.201 -9.275 -0.897 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.976 -9.110 0.697 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.075 -7.781 -0.482 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.843 -8.006 -1.426 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.048 -6.464 -1.028 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.566 -6.919 -0.217 1.00 0.00 H new ATOM 327 N VAL A 24 2.395 -6.318 4.294 1.00 0.00 N ATOM 328 CA VAL A 24 2.795 -5.201 5.119 1.00 0.00 C ATOM 329 C VAL A 24 3.047 -4.035 4.230 1.00 0.00 C ATOM 330 O VAL A 24 3.052 -4.187 3.010 1.00 0.00 O ATOM 331 CB VAL A 24 4.006 -5.552 5.968 1.00 0.00 C ATOM 332 CG1 VAL A 24 4.225 -4.526 7.070 1.00 0.00 C ATOM 333 CG2 VAL A 24 3.772 -6.940 6.545 1.00 0.00 C ATOM 0 H VAL A 24 3.127 -6.995 4.078 1.00 0.00 H new ATOM 0 HA VAL A 24 2.001 -4.947 5.821 1.00 0.00 H new ATOM 0 HB VAL A 24 4.909 -5.544 5.358 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.098 -4.806 7.659 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.386 -3.544 6.626 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.347 -4.493 7.716 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.624 -7.226 7.162 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.868 -6.933 7.155 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.656 -7.657 5.732 1.00 0.00 H new ATOM 343 N GLU A 25 3.260 -2.880 4.798 1.00 0.00 N ATOM 344 CA GLU A 25 3.505 -1.731 3.995 1.00 0.00 C ATOM 345 C GLU A 25 4.957 -1.401 4.040 1.00 0.00 C ATOM 346 O GLU A 25 5.393 -0.690 4.915 1.00 0.00 O ATOM 347 CB GLU A 25 2.674 -0.547 4.491 1.00 0.00 C ATOM 348 CG GLU A 25 2.383 0.486 3.416 1.00 0.00 C ATOM 349 CD GLU A 25 3.295 1.693 3.509 1.00 0.00 C ATOM 350 OE1 GLU A 25 2.961 2.633 4.261 1.00 0.00 O ATOM 351 OE2 GLU A 25 4.344 1.698 2.832 1.00 0.00 O ATOM 0 H GLU A 25 3.268 -2.717 5.805 1.00 0.00 H new ATOM 0 HA GLU A 25 3.215 -1.942 2.966 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.730 -0.919 4.891 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.201 -0.064 5.314 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.494 0.025 2.434 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.346 0.811 3.500 1.00 0.00 H new ATOM 358 N ASP A 26 5.705 -1.973 3.121 1.00 0.00 N ATOM 359 CA ASP A 26 7.131 -1.754 3.059 1.00 0.00 C ATOM 360 C ASP A 26 7.806 -2.885 2.325 1.00 0.00 C ATOM 361 O ASP A 26 8.121 -3.907 2.917 1.00 0.00 O ATOM 362 CB ASP A 26 7.742 -1.621 4.451 1.00 0.00 C ATOM 363 CG ASP A 26 8.027 -0.178 4.824 1.00 0.00 C ATOM 364 OD1 ASP A 26 7.421 0.724 4.207 1.00 0.00 O ATOM 365 OD2 ASP A 26 8.856 0.048 5.729 1.00 0.00 O ATOM 0 H ASP A 26 5.343 -2.599 2.401 1.00 0.00 H new ATOM 0 HA ASP A 26 7.291 -0.819 2.522 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.064 -2.056 5.185 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.668 -2.194 4.494 1.00 0.00 H new ATOM 370 N TYR A 27 8.016 -2.691 1.036 1.00 0.00 N ATOM 371 CA TYR A 27 8.673 -3.690 0.208 1.00 0.00 C ATOM 372 C TYR A 27 10.137 -3.311 0.040 1.00 0.00 C ATOM 373 O TYR A 27 10.671 -2.535 0.831 1.00 0.00 O ATOM 374 CB TYR A 27 7.963 -3.808 -1.151 1.00 0.00 C ATOM 375 CG TYR A 27 8.481 -2.882 -2.242 1.00 0.00 C ATOM 376 CD1 TYR A 27 8.240 -1.516 -2.192 1.00 0.00 C ATOM 377 CD2 TYR A 27 9.196 -3.380 -3.326 1.00 0.00 C ATOM 378 CE1 TYR A 27 8.696 -0.673 -3.189 1.00 0.00 C ATOM 379 CE2 TYR A 27 9.658 -2.542 -4.324 1.00 0.00 C ATOM 380 CZ TYR A 27 9.406 -1.189 -4.251 1.00 0.00 C ATOM 381 OH TYR A 27 9.860 -0.353 -5.243 1.00 0.00 O ATOM 0 H TYR A 27 7.740 -1.846 0.536 1.00 0.00 H new ATOM 0 HA TYR A 27 8.618 -4.666 0.690 1.00 0.00 H new ATOM 0 HB2 TYR A 27 8.051 -4.837 -1.500 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.901 -3.611 -1.005 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.687 -1.105 -1.361 1.00 0.00 H new ATOM 0 HD2 TYR A 27 9.394 -4.440 -3.389 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.496 0.387 -3.135 1.00 0.00 H new ATOM 0 HE2 TYR A 27 10.214 -2.946 -5.157 1.00 0.00 H new ATOM 0 HH TYR A 27 10.343 -0.876 -5.916 1.00 0.00 H new ATOM 391 N ARG A 28 10.783 -3.841 -0.990 1.00 0.00 N ATOM 392 CA ARG A 28 12.186 -3.532 -1.259 1.00 0.00 C ATOM 393 C ARG A 28 12.484 -2.043 -1.038 1.00 0.00 C ATOM 394 O ARG A 28 13.606 -1.674 -0.691 1.00 0.00 O ATOM 395 CB ARG A 28 12.544 -3.928 -2.695 1.00 0.00 C ATOM 396 CG ARG A 28 13.671 -4.943 -2.786 1.00 0.00 C ATOM 397 CD ARG A 28 15.030 -4.284 -2.616 1.00 0.00 C ATOM 398 NE ARG A 28 15.213 -3.159 -3.530 1.00 0.00 N ATOM 399 CZ ARG A 28 16.215 -2.290 -3.444 1.00 0.00 C ATOM 400 NH1 ARG A 28 17.130 -2.413 -2.489 1.00 0.00 N ATOM 401 NH2 ARG A 28 16.307 -1.293 -4.315 1.00 0.00 N ATOM 0 H ARG A 28 10.360 -4.488 -1.655 1.00 0.00 H new ATOM 0 HA ARG A 28 12.796 -4.105 -0.561 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.658 -4.337 -3.181 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.827 -3.033 -3.249 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.537 -5.706 -2.019 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.629 -5.449 -3.750 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.138 -3.937 -1.588 1.00 0.00 H new ATOM 0 HD3 ARG A 28 15.814 -5.021 -2.788 1.00 0.00 H new ATOM 0 HE ARG A 28 14.531 -3.033 -4.278 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.066 -3.177 -1.817 1.00 0.00 H new ATOM 0 HH12 ARG A 28 17.897 -1.743 -2.428 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.608 -1.193 -5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 28 17.076 -0.627 -4.248 1.00 0.00 H new ATOM 415 N ALA A 29 11.474 -1.191 -1.241 1.00 0.00 N ATOM 416 CA ALA A 29 11.642 0.250 -1.064 1.00 0.00 C ATOM 417 C ALA A 29 10.701 0.814 0.011 1.00 0.00 C ATOM 418 O ALA A 29 11.093 0.942 1.172 1.00 0.00 O ATOM 419 CB ALA A 29 11.445 0.973 -2.391 1.00 0.00 C ATOM 0 H ALA A 29 10.537 -1.475 -1.527 1.00 0.00 H new ATOM 0 HA ALA A 29 12.661 0.422 -0.717 1.00 0.00 H new ATOM 0 HB1 ALA A 29 11.573 2.045 -2.244 1.00 0.00 H new ATOM 0 HB2 ALA A 29 12.180 0.616 -3.113 1.00 0.00 H new ATOM 0 HB3 ALA A 29 10.441 0.776 -2.767 1.00 0.00 H new ATOM 425 N GLY A 30 9.467 1.161 -0.370 1.00 0.00 N ATOM 426 CA GLY A 30 8.526 1.717 0.595 1.00 0.00 C ATOM 427 C GLY A 30 7.071 1.591 0.165 1.00 0.00 C ATOM 428 O GLY A 30 6.383 2.593 -0.031 1.00 0.00 O ATOM 0 H GLY A 30 9.106 1.068 -1.320 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.659 1.213 1.552 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.760 2.770 0.754 1.00 0.00 H new ATOM 432 N ASP A 31 6.611 0.355 0.016 1.00 0.00 N ATOM 433 CA ASP A 31 5.235 0.087 -0.399 1.00 0.00 C ATOM 434 C ASP A 31 4.624 -1.090 0.382 1.00 0.00 C ATOM 435 O ASP A 31 4.319 -0.958 1.557 1.00 0.00 O ATOM 436 CB ASP A 31 5.189 -0.167 -1.915 1.00 0.00 C ATOM 437 CG ASP A 31 5.630 1.037 -2.722 1.00 0.00 C ATOM 438 OD1 ASP A 31 5.242 2.169 -2.363 1.00 0.00 O ATOM 439 OD2 ASP A 31 6.363 0.850 -3.716 1.00 0.00 O ATOM 0 H ASP A 31 7.171 -0.482 0.176 1.00 0.00 H new ATOM 0 HA ASP A 31 4.630 0.965 -0.170 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.829 -1.016 -2.157 1.00 0.00 H new ATOM 0 HB3 ASP A 31 4.174 -0.441 -2.203 1.00 0.00 H new ATOM 444 N MET A 32 4.419 -2.215 -0.304 1.00 0.00 N ATOM 445 CA MET A 32 3.817 -3.395 0.321 1.00 0.00 C ATOM 446 C MET A 32 4.559 -4.676 -0.032 1.00 0.00 C ATOM 447 O MET A 32 5.220 -4.765 -1.057 1.00 0.00 O ATOM 448 CB MET A 32 2.342 -3.525 -0.050 1.00 0.00 C ATOM 449 CG MET A 32 1.444 -2.512 0.644 1.00 0.00 C ATOM 450 SD MET A 32 -0.309 -2.846 0.383 1.00 0.00 S ATOM 451 CE MET A 32 -0.958 -2.526 2.021 1.00 0.00 C ATOM 0 H MET A 32 4.659 -2.335 -1.288 1.00 0.00 H new ATOM 0 HA MET A 32 3.898 -3.250 1.398 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.237 -3.411 -1.129 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.001 -4.530 0.199 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.656 -2.517 1.713 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.678 -1.513 0.277 1.00 0.00 H new ATOM 0 HE1 MET A 32 -2.036 -2.690 2.024 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.487 -3.199 2.737 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.747 -1.494 2.301 1.00 0.00 H new ATOM 461 N ILE A 33 4.441 -5.650 0.861 1.00 0.00 N ATOM 462 CA ILE A 33 5.085 -6.954 0.740 1.00 0.00 C ATOM 463 C ILE A 33 4.209 -7.989 1.421 1.00 0.00 C ATOM 464 O ILE A 33 3.671 -7.741 2.502 1.00 0.00 O ATOM 465 CB ILE A 33 6.478 -6.892 1.414 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.441 -7.889 0.773 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.370 -7.116 2.917 1.00 0.00 C ATOM 468 CD1 ILE A 33 6.988 -9.320 0.885 1.00 0.00 C ATOM 0 H ILE A 33 3.883 -5.554 1.709 1.00 0.00 H new ATOM 0 HA ILE A 33 5.214 -7.226 -0.307 1.00 0.00 H new ATOM 0 HB ILE A 33 6.883 -5.892 1.257 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.564 -7.637 -0.280 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.420 -7.789 1.241 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.363 -7.067 3.364 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.736 -6.345 3.355 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.934 -8.096 3.108 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.720 -9.972 0.408 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.892 -9.590 1.937 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.023 -9.436 0.391 1.00 0.00 H new ATOM 480 N CYS A 34 4.070 -9.143 0.805 1.00 0.00 N ATOM 481 CA CYS A 34 3.270 -10.207 1.359 1.00 0.00 C ATOM 482 C CYS A 34 4.183 -11.268 1.927 1.00 0.00 C ATOM 483 O CYS A 34 4.739 -12.047 1.172 1.00 0.00 O ATOM 484 CB CYS A 34 2.454 -10.782 0.240 1.00 0.00 C ATOM 485 SG CYS A 34 0.996 -11.704 0.762 1.00 0.00 S ATOM 0 H CYS A 34 4.507 -9.367 -0.089 1.00 0.00 H new ATOM 0 HA CYS A 34 2.621 -9.840 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.138 -9.970 -0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.089 -11.440 -0.353 1.00 0.00 H new ATOM 490 N PRO A 35 4.354 -11.318 3.255 1.00 0.00 N ATOM 491 CA PRO A 35 5.245 -12.290 3.898 1.00 0.00 C ATOM 492 C PRO A 35 4.952 -13.748 3.557 1.00 0.00 C ATOM 493 O PRO A 35 5.673 -14.626 3.999 1.00 0.00 O ATOM 494 CB PRO A 35 5.040 -12.045 5.400 1.00 0.00 C ATOM 495 CG PRO A 35 3.797 -11.231 5.507 1.00 0.00 C ATOM 496 CD PRO A 35 3.701 -10.441 4.236 1.00 0.00 C ATOM 0 HA PRO A 35 6.268 -12.144 3.551 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.940 -12.986 5.941 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.892 -11.519 5.831 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.923 -11.870 5.634 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.838 -10.571 6.373 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.665 -10.234 3.966 1.00 0.00 H new ATOM 0 HD3 PRO A 35 4.208 -9.479 4.319 1.00 0.00 H new ATOM 504 N GLU A 36 3.984 -14.005 2.693 1.00 0.00 N ATOM 505 CA GLU A 36 3.724 -15.385 2.289 1.00 0.00 C ATOM 506 C GLU A 36 4.153 -15.632 0.861 1.00 0.00 C ATOM 507 O GLU A 36 5.021 -16.457 0.627 1.00 0.00 O ATOM 508 CB GLU A 36 2.294 -15.782 2.528 1.00 0.00 C ATOM 509 CG GLU A 36 2.011 -16.221 3.954 1.00 0.00 C ATOM 510 CD GLU A 36 1.931 -17.725 4.097 1.00 0.00 C ATOM 511 OE1 GLU A 36 2.845 -18.418 3.602 1.00 0.00 O ATOM 512 OE2 GLU A 36 0.957 -18.212 4.706 1.00 0.00 O ATOM 0 H GLU A 36 3.379 -13.303 2.266 1.00 0.00 H new ATOM 0 HA GLU A 36 4.334 -16.029 2.923 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.647 -14.940 2.281 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.034 -16.594 1.849 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.794 -15.839 4.609 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.072 -15.778 4.287 1.00 0.00 H new ATOM 519 N CYS A 37 3.695 -14.836 -0.086 1.00 0.00 N ATOM 520 CA CYS A 37 4.233 -14.998 -1.423 1.00 0.00 C ATOM 521 C CYS A 37 5.374 -14.037 -1.467 1.00 0.00 C ATOM 522 O CYS A 37 6.427 -14.328 -1.991 1.00 0.00 O ATOM 523 CB CYS A 37 3.240 -14.776 -2.575 1.00 0.00 C ATOM 524 SG CYS A 37 2.176 -13.326 -2.425 1.00 0.00 S ATOM 0 H CYS A 37 2.990 -14.108 0.032 1.00 0.00 H new ATOM 0 HA CYS A 37 4.524 -16.035 -1.588 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.803 -14.696 -3.505 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.608 -15.660 -2.661 1.00 0.00 H new ATOM 0 HG CYS A 37 0.935 -13.680 -2.583 1.00 0.00 H new ATOM 529 N GLY A 38 5.133 -12.890 -0.855 1.00 0.00 N ATOM 530 CA GLY A 38 6.117 -11.852 -0.741 1.00 0.00 C ATOM 531 C GLY A 38 6.151 -10.946 -1.941 1.00 0.00 C ATOM 532 O GLY A 38 7.212 -10.509 -2.386 1.00 0.00 O ATOM 0 H GLY A 38 4.238 -12.661 -0.423 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.911 -11.259 0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.100 -12.303 -0.604 1.00 0.00 H new ATOM 536 N LEU A 39 4.966 -10.641 -2.439 1.00 0.00 N ATOM 537 CA LEU A 39 4.818 -9.751 -3.569 1.00 0.00 C ATOM 538 C LEU A 39 5.119 -8.345 -3.105 1.00 0.00 C ATOM 539 O LEU A 39 5.842 -8.167 -2.120 1.00 0.00 O ATOM 540 CB LEU A 39 3.392 -9.838 -4.119 1.00 0.00 C ATOM 541 CG LEU A 39 2.327 -9.190 -3.227 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.708 -7.983 -3.906 1.00 0.00 C ATOM 543 CD2 LEU A 39 1.258 -10.189 -2.855 1.00 0.00 C ATOM 0 H LEU A 39 4.086 -11.003 -2.072 1.00 0.00 H new ATOM 0 HA LEU A 39 5.506 -10.033 -4.366 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.365 -9.363 -5.100 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.136 -10.887 -4.266 1.00 0.00 H new ATOM 0 HG LEU A 39 2.818 -8.853 -2.314 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.956 -7.543 -3.251 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.483 -7.246 -4.115 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.239 -8.292 -4.840 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.513 -9.706 -2.222 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.778 -10.562 -3.760 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.710 -11.021 -2.314 1.00 0.00 H new ATOM 555 N VAL A 40 4.517 -7.356 -3.762 1.00 0.00 N ATOM 556 CA VAL A 40 4.672 -5.965 -3.399 1.00 0.00 C ATOM 557 C VAL A 40 3.384 -5.250 -3.786 1.00 0.00 C ATOM 558 O VAL A 40 2.626 -5.787 -4.579 1.00 0.00 O ATOM 559 CB VAL A 40 5.879 -5.352 -4.117 1.00 0.00 C ATOM 560 CG1 VAL A 40 6.018 -3.867 -3.799 1.00 0.00 C ATOM 561 CG2 VAL A 40 7.128 -6.130 -3.735 1.00 0.00 C ATOM 0 H VAL A 40 3.906 -7.507 -4.565 1.00 0.00 H new ATOM 0 HA VAL A 40 4.853 -5.863 -2.329 1.00 0.00 H new ATOM 0 HB VAL A 40 5.734 -5.424 -5.195 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.883 -3.462 -4.324 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.120 -3.340 -4.121 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.151 -3.736 -2.725 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.993 -5.701 -4.241 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.275 -6.075 -2.656 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.013 -7.172 -4.033 1.00 0.00 H new ATOM 571 N VAL A 41 3.145 -4.033 -3.316 1.00 0.00 N ATOM 572 CA VAL A 41 1.939 -3.289 -3.694 1.00 0.00 C ATOM 573 C VAL A 41 2.047 -1.858 -3.177 1.00 0.00 C ATOM 574 O VAL A 41 2.215 -1.642 -1.978 1.00 0.00 O ATOM 575 CB VAL A 41 0.632 -3.868 -3.092 1.00 0.00 C ATOM 576 CG1 VAL A 41 -0.538 -2.930 -3.369 1.00 0.00 C ATOM 577 CG2 VAL A 41 0.305 -5.261 -3.607 1.00 0.00 C ATOM 0 H VAL A 41 3.764 -3.537 -2.675 1.00 0.00 H new ATOM 0 HA VAL A 41 1.883 -3.353 -4.781 1.00 0.00 H new ATOM 0 HB VAL A 41 0.797 -3.954 -2.018 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.449 -3.348 -2.941 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.339 -1.957 -2.919 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.663 -2.813 -4.445 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.620 -5.610 -3.149 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.184 -5.230 -4.690 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.116 -5.943 -3.352 1.00 0.00 H new ATOM 587 N GLY A 42 1.927 -0.878 -4.054 1.00 0.00 N ATOM 588 CA GLY A 42 1.992 0.488 -3.600 1.00 0.00 C ATOM 589 C GLY A 42 2.996 1.321 -4.359 1.00 0.00 C ATOM 590 O GLY A 42 3.782 0.802 -5.151 1.00 0.00 O ATOM 0 H GLY A 42 1.788 -1.001 -5.057 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.006 0.943 -3.696 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.247 0.500 -2.540 1.00 0.00 H new ATOM 594 N ASP A 43 2.975 2.621 -4.102 1.00 0.00 N ATOM 595 CA ASP A 43 3.889 3.546 -4.748 1.00 0.00 C ATOM 596 C ASP A 43 3.731 4.943 -4.154 1.00 0.00 C ATOM 597 O ASP A 43 4.624 5.444 -3.470 1.00 0.00 O ATOM 598 CB ASP A 43 3.639 3.583 -6.256 1.00 0.00 C ATOM 599 CG ASP A 43 4.921 3.742 -7.049 1.00 0.00 C ATOM 600 OD1 ASP A 43 5.667 4.706 -6.785 1.00 0.00 O ATOM 601 OD2 ASP A 43 5.177 2.899 -7.936 1.00 0.00 O ATOM 0 H ASP A 43 2.329 3.059 -3.445 1.00 0.00 H new ATOM 0 HA ASP A 43 4.909 3.202 -4.575 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.137 2.665 -6.561 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.965 4.407 -6.490 1.00 0.00 H new ATOM 606 N ARG A 44 2.583 5.562 -4.413 1.00 0.00 N ATOM 607 CA ARG A 44 2.294 6.898 -3.898 1.00 0.00 C ATOM 608 C ARG A 44 0.806 7.034 -3.586 1.00 0.00 C ATOM 609 O ARG A 44 -0.033 6.418 -4.243 1.00 0.00 O ATOM 610 CB ARG A 44 2.725 7.993 -4.892 1.00 0.00 C ATOM 611 CG ARG A 44 3.337 7.475 -6.188 1.00 0.00 C ATOM 612 CD ARG A 44 2.287 7.309 -7.275 1.00 0.00 C ATOM 613 NE ARG A 44 2.457 6.064 -8.019 1.00 0.00 N ATOM 614 CZ ARG A 44 3.526 5.780 -8.759 1.00 0.00 C ATOM 615 NH1 ARG A 44 4.524 6.650 -8.859 1.00 0.00 N ATOM 616 NH2 ARG A 44 3.598 4.622 -9.402 1.00 0.00 N ATOM 0 H ARG A 44 1.835 5.159 -4.978 1.00 0.00 H new ATOM 0 HA ARG A 44 2.868 7.031 -2.981 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.856 8.605 -5.136 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.447 8.646 -4.401 1.00 0.00 H new ATOM 0 HG2 ARG A 44 4.108 8.166 -6.529 1.00 0.00 H new ATOM 0 HG3 ARG A 44 3.825 6.518 -6.004 1.00 0.00 H new ATOM 0 HD2 ARG A 44 1.294 7.329 -6.825 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.342 8.152 -7.963 1.00 0.00 H new ATOM 0 HE ARG A 44 1.711 5.370 -7.968 1.00 0.00 H new ATOM 0 HH11 ARG A 44 4.474 7.542 -8.367 1.00 0.00 H new ATOM 0 HH12 ARG A 44 5.341 6.426 -9.428 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.834 3.950 -9.329 1.00 0.00 H new ATOM 0 HH22 ARG A 44 4.417 4.404 -9.969 1.00 0.00 H new ATOM 630 N VAL A 45 0.482 7.841 -2.579 1.00 0.00 N ATOM 631 CA VAL A 45 -0.907 8.047 -2.186 1.00 0.00 C ATOM 632 C VAL A 45 -1.337 9.499 -2.393 1.00 0.00 C ATOM 633 O VAL A 45 -1.969 9.826 -3.398 1.00 0.00 O ATOM 634 CB VAL A 45 -1.141 7.642 -0.714 1.00 0.00 C ATOM 635 CG1 VAL A 45 -2.607 7.800 -0.339 1.00 0.00 C ATOM 636 CG2 VAL A 45 -0.673 6.213 -0.473 1.00 0.00 C ATOM 0 H VAL A 45 1.161 8.361 -2.023 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.515 7.408 -2.827 1.00 0.00 H new ATOM 0 HB VAL A 45 -0.555 8.306 -0.078 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -2.750 7.509 0.702 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -2.906 8.840 -0.470 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -3.217 7.164 -0.980 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -0.845 5.945 0.569 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.229 5.534 -1.119 1.00 0.00 H new ATOM 0 HG23 VAL A 45 0.391 6.136 -0.696 1.00 0.00 H new ATOM 646 N ILE A 46 -0.993 10.366 -1.444 1.00 0.00 N ATOM 647 CA ILE A 46 -1.349 11.778 -1.533 1.00 0.00 C ATOM 648 C ILE A 46 -0.804 12.559 -0.339 1.00 0.00 C ATOM 649 O ILE A 46 -0.424 11.974 0.676 1.00 0.00 O ATOM 650 CB ILE A 46 -2.883 11.964 -1.615 1.00 0.00 C ATOM 651 CG1 ILE A 46 -3.224 13.360 -2.137 1.00 0.00 C ATOM 652 CG2 ILE A 46 -3.535 11.725 -0.258 1.00 0.00 C ATOM 653 CD1 ILE A 46 -4.414 13.381 -3.073 1.00 0.00 C ATOM 0 H ILE A 46 -0.469 10.115 -0.606 1.00 0.00 H new ATOM 0 HA ILE A 46 -0.898 12.167 -2.446 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.278 11.226 -2.313 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -3.426 14.016 -1.291 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.356 13.767 -2.656 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -4.613 11.862 -0.343 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.323 10.708 0.073 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.135 12.434 0.468 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -4.599 14.403 -3.404 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.208 12.751 -3.938 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -5.294 13.004 -2.551 1.00 0.00 H new ATOM 665 N ASP A 47 -0.767 13.882 -0.464 1.00 0.00 N ATOM 666 CA ASP A 47 -0.266 14.737 0.608 1.00 0.00 C ATOM 667 C ASP A 47 -0.747 16.174 0.430 1.00 0.00 C ATOM 668 O ASP A 47 -0.231 16.911 -0.412 1.00 0.00 O ATOM 669 CB ASP A 47 1.262 14.699 0.646 1.00 0.00 C ATOM 670 CG ASP A 47 1.880 14.899 -0.724 1.00 0.00 C ATOM 671 OD1 ASP A 47 2.068 13.894 -1.442 1.00 0.00 O ATOM 672 OD2 ASP A 47 2.175 16.060 -1.078 1.00 0.00 O ATOM 0 H ASP A 47 -1.077 14.385 -1.295 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.656 14.358 1.553 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.625 15.473 1.322 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.589 13.742 1.053 1.00 0.00 H new ATOM 677 N VAL A 48 -1.735 16.567 1.228 1.00 0.00 N ATOM 678 CA VAL A 48 -2.281 17.918 1.160 1.00 0.00 C ATOM 679 C VAL A 48 -1.371 18.912 1.871 1.00 0.00 C ATOM 680 O VAL A 48 -1.303 18.939 3.100 1.00 0.00 O ATOM 681 CB VAL A 48 -3.687 17.989 1.786 1.00 0.00 C ATOM 682 CG1 VAL A 48 -4.332 19.337 1.500 1.00 0.00 C ATOM 683 CG2 VAL A 48 -4.560 16.853 1.272 1.00 0.00 C ATOM 0 H VAL A 48 -2.174 15.970 1.929 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.349 18.179 0.104 1.00 0.00 H new ATOM 0 HB VAL A 48 -3.589 17.881 2.866 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.324 19.368 1.950 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -3.717 20.132 1.922 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -4.418 19.478 0.423 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -5.549 16.920 1.726 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -4.652 16.926 0.188 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.105 15.898 1.534 1.00 0.00 H new ATOM 693 N GLY A 49 -0.670 19.729 1.090 1.00 0.00 N ATOM 694 CA GLY A 49 0.228 20.714 1.663 1.00 0.00 C ATOM 695 C GLY A 49 -0.259 22.135 1.460 1.00 0.00 C ATOM 696 O GLY A 49 0.277 22.869 0.630 1.00 0.00 O ATOM 0 H GLY A 49 -0.708 19.726 0.071 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.340 20.521 2.730 1.00 0.00 H new ATOM 0 HA3 GLY A 49 1.215 20.605 1.214 1.00 0.00 H new ATOM 700 N SER A 50 -1.278 22.523 2.218 1.00 0.00 N ATOM 701 CA SER A 50 -1.837 23.868 2.117 1.00 0.00 C ATOM 702 C SER A 50 -2.817 24.135 3.254 1.00 0.00 C ATOM 703 O SER A 50 -3.797 24.860 3.083 1.00 0.00 O ATOM 704 CB SER A 50 -2.539 24.050 0.771 1.00 0.00 C ATOM 705 OG SER A 50 -2.429 25.387 0.314 1.00 0.00 O ATOM 0 H SER A 50 -1.734 21.927 2.909 1.00 0.00 H new ATOM 0 HA SER A 50 -1.017 24.583 2.192 1.00 0.00 H new ATOM 0 HB2 SER A 50 -2.103 23.374 0.036 1.00 0.00 H new ATOM 0 HB3 SER A 50 -3.591 23.781 0.867 1.00 0.00 H new ATOM 0 HG SER A 50 -2.885 25.476 -0.549 1.00 0.00 H new ATOM 711 N GLU A 51 -2.549 23.544 4.415 1.00 0.00 N ATOM 712 CA GLU A 51 -3.413 23.719 5.577 1.00 0.00 C ATOM 713 C GLU A 51 -2.620 24.163 6.808 1.00 0.00 C ATOM 714 O GLU A 51 -3.196 24.370 7.876 1.00 0.00 O ATOM 715 CB GLU A 51 -4.156 22.418 5.882 1.00 0.00 C ATOM 716 CG GLU A 51 -5.227 22.076 4.857 1.00 0.00 C ATOM 717 CD GLU A 51 -6.514 22.845 5.082 1.00 0.00 C ATOM 718 OE1 GLU A 51 -7.271 22.478 6.007 1.00 0.00 O ATOM 719 OE2 GLU A 51 -6.768 23.811 4.333 1.00 0.00 O ATOM 0 H GLU A 51 -1.742 22.941 4.575 1.00 0.00 H new ATOM 0 HA GLU A 51 -4.132 24.503 5.338 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.436 21.601 5.930 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -4.618 22.495 6.866 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.850 22.290 3.857 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -5.435 21.007 4.897 1.00 0.00 H new ATOM 726 N TRP A 52 -1.303 24.311 6.655 1.00 0.00 N ATOM 727 CA TRP A 52 -0.435 24.732 7.754 1.00 0.00 C ATOM 728 C TRP A 52 -0.349 23.659 8.841 1.00 0.00 C ATOM 729 O TRP A 52 0.734 23.157 9.140 1.00 0.00 O ATOM 730 CB TRP A 52 -0.925 26.053 8.355 1.00 0.00 C ATOM 731 CG TRP A 52 -0.365 27.259 7.665 1.00 0.00 C ATOM 732 CD1 TRP A 52 0.882 27.389 7.124 1.00 0.00 C ATOM 733 CD2 TRP A 52 -1.032 28.506 7.440 1.00 0.00 C ATOM 734 NE1 TRP A 52 1.031 28.640 6.577 1.00 0.00 N ATOM 735 CE2 TRP A 52 -0.130 29.345 6.759 1.00 0.00 C ATOM 736 CE3 TRP A 52 -2.304 28.996 7.748 1.00 0.00 C ATOM 737 CZ2 TRP A 52 -0.460 30.644 6.380 1.00 0.00 C ATOM 738 CZ3 TRP A 52 -2.631 30.286 7.373 1.00 0.00 C ATOM 739 CH2 TRP A 52 -1.712 31.097 6.695 1.00 0.00 C ATOM 0 H TRP A 52 -0.813 24.144 5.776 1.00 0.00 H new ATOM 0 HA TRP A 52 0.564 24.880 7.344 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.013 26.086 8.304 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.654 26.087 9.410 1.00 0.00 H new ATOM 0 HD1 TRP A 52 1.641 26.620 7.126 1.00 0.00 H new ATOM 0 HE1 TRP A 52 1.869 28.988 6.111 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -3.019 28.378 8.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 0.247 31.271 5.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -3.611 30.675 7.607 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -1.998 32.100 6.415 1.00 0.00 H new ATOM 750 N ARG A 53 -1.495 23.316 9.429 1.00 0.00 N ATOM 751 CA ARG A 53 -1.559 22.304 10.484 1.00 0.00 C ATOM 752 C ARG A 53 -1.173 22.898 11.834 1.00 0.00 C ATOM 753 O ARG A 53 0.001 23.160 12.098 1.00 0.00 O ATOM 754 CB ARG A 53 -0.655 21.110 10.160 1.00 0.00 C ATOM 755 CG ARG A 53 -1.113 19.809 10.799 1.00 0.00 C ATOM 756 CD ARG A 53 -0.881 19.815 12.302 1.00 0.00 C ATOM 757 NE ARG A 53 -1.226 18.534 12.913 1.00 0.00 N ATOM 758 CZ ARG A 53 -1.439 18.367 14.217 1.00 0.00 C ATOM 759 NH1 ARG A 53 -1.343 19.397 15.049 1.00 0.00 N ATOM 760 NH2 ARG A 53 -1.747 17.168 14.691 1.00 0.00 N ATOM 0 H ARG A 53 -2.397 23.727 9.191 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.590 21.953 10.539 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -0.614 20.979 9.079 1.00 0.00 H new ATOM 0 HB3 ARG A 53 0.359 21.332 10.493 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -2.172 19.655 10.594 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -0.576 18.973 10.350 1.00 0.00 H new ATOM 0 HD2 ARG A 53 0.165 20.045 12.507 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.476 20.606 12.758 1.00 0.00 H new ATOM 0 HE ARG A 53 -1.309 17.719 12.305 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.105 20.322 14.690 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.507 19.264 16.047 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -1.821 16.372 14.057 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -1.910 17.041 15.690 1.00 0.00 H new ATOM 774 N THR A 54 -2.172 23.105 12.686 1.00 0.00 N ATOM 775 CA THR A 54 -1.947 23.666 14.012 1.00 0.00 C ATOM 776 C THR A 54 -3.145 23.400 14.918 1.00 0.00 C ATOM 777 O THR A 54 -4.117 22.767 14.507 1.00 0.00 O ATOM 778 CB THR A 54 -1.687 25.170 13.918 1.00 0.00 C ATOM 779 OG1 THR A 54 -1.169 25.510 12.645 1.00 0.00 O ATOM 780 CG2 THR A 54 -0.712 25.675 14.960 1.00 0.00 C ATOM 0 H THR A 54 -3.148 22.892 12.480 1.00 0.00 H new ATOM 0 HA THR A 54 -1.070 23.183 14.442 1.00 0.00 H new ATOM 0 HB THR A 54 -2.654 25.642 14.090 1.00 0.00 H new ATOM 0 HG1 THR A 54 -1.010 26.476 12.604 1.00 0.00 H new ATOM 0 HG21 THR A 54 -0.572 26.749 14.837 1.00 0.00 H new ATOM 0 HG22 THR A 54 -1.106 25.472 15.956 1.00 0.00 H new ATOM 0 HG23 THR A 54 0.245 25.168 14.838 1.00 0.00 H new ATOM 788 N PHE A 55 -3.069 23.887 16.152 1.00 0.00 N ATOM 789 CA PHE A 55 -4.152 23.698 17.113 1.00 0.00 C ATOM 790 C PHE A 55 -4.965 24.978 17.274 1.00 0.00 C ATOM 791 O PHE A 55 -4.727 25.767 18.188 1.00 0.00 O ATOM 792 CB PHE A 55 -3.592 23.260 18.469 1.00 0.00 C ATOM 793 CG PHE A 55 -2.372 24.027 18.894 1.00 0.00 C ATOM 794 CD1 PHE A 55 -1.109 23.623 18.494 1.00 0.00 C ATOM 795 CD2 PHE A 55 -2.489 25.151 19.695 1.00 0.00 C ATOM 796 CE1 PHE A 55 0.015 24.326 18.883 1.00 0.00 C ATOM 797 CE2 PHE A 55 -1.369 25.859 20.088 1.00 0.00 C ATOM 798 CZ PHE A 55 -0.115 25.446 19.682 1.00 0.00 C ATOM 0 H PHE A 55 -2.272 24.414 16.510 1.00 0.00 H new ATOM 0 HA PHE A 55 -4.809 22.917 16.732 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.366 23.377 19.227 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -3.346 22.199 18.425 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -1.001 22.748 17.870 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.467 25.478 20.016 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.994 24.001 18.563 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.474 26.734 20.712 1.00 0.00 H new ATOM 0 HZ PHE A 55 0.762 25.997 19.988 1.00 0.00 H new ATOM 808 N SER A 56 -5.929 25.176 16.380 1.00 0.00 N ATOM 809 CA SER A 56 -6.782 26.358 16.423 1.00 0.00 C ATOM 810 C SER A 56 -5.954 27.632 16.295 1.00 0.00 C ATOM 811 O SER A 56 -4.732 27.579 16.141 1.00 0.00 O ATOM 812 CB SER A 56 -7.586 26.388 17.724 1.00 0.00 C ATOM 813 OG SER A 56 -8.476 25.287 17.798 1.00 0.00 O ATOM 0 H SER A 56 -6.139 24.533 15.617 1.00 0.00 H new ATOM 0 HA SER A 56 -7.471 26.307 15.580 1.00 0.00 H new ATOM 0 HB2 SER A 56 -6.906 26.368 18.576 1.00 0.00 H new ATOM 0 HB3 SER A 56 -8.149 27.320 17.786 1.00 0.00 H new ATOM 0 HG SER A 56 -8.977 25.327 18.639 1.00 0.00 H new ATOM 819 N ASN A 57 -6.625 28.778 16.359 1.00 0.00 N ATOM 820 CA ASN A 57 -5.951 30.067 16.251 1.00 0.00 C ATOM 821 C ASN A 57 -6.513 31.062 17.261 1.00 0.00 C ATOM 822 O ASN A 57 -7.582 30.845 17.832 1.00 0.00 O ATOM 823 CB ASN A 57 -6.096 30.623 14.833 1.00 0.00 C ATOM 824 CG ASN A 57 -4.899 30.297 13.960 1.00 0.00 C ATOM 825 OD1 ASN A 57 -4.022 29.527 14.351 1.00 0.00 O ATOM 826 ND2 ASN A 57 -4.860 30.884 12.769 1.00 0.00 N ATOM 0 H ASN A 57 -7.635 28.840 16.485 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.894 29.916 16.469 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -6.998 30.215 14.376 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -6.224 31.704 14.881 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -4.080 30.703 12.137 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.610 31.515 12.487 1.00 0.00 H new ATOM 833 N ASP A 58 -5.786 32.152 17.478 1.00 0.00 N ATOM 834 CA ASP A 58 -6.211 33.181 18.418 1.00 0.00 C ATOM 835 C ASP A 58 -6.872 34.346 17.690 1.00 0.00 C ATOM 836 O ASP A 58 -7.768 34.999 18.226 1.00 0.00 O ATOM 837 CB ASP A 58 -5.015 33.684 19.232 1.00 0.00 C ATOM 838 CG ASP A 58 -5.420 34.195 20.600 1.00 0.00 C ATOM 839 OD1 ASP A 58 -5.728 33.361 21.477 1.00 0.00 O ATOM 840 OD2 ASP A 58 -5.428 35.428 20.795 1.00 0.00 O ATOM 0 H ASP A 58 -4.898 32.346 17.015 1.00 0.00 H new ATOM 0 HA ASP A 58 -6.942 32.739 19.095 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -4.293 32.876 19.348 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -4.515 34.482 18.683 1.00 0.00 H new ATOM 845 N LYS A 59 -6.424 34.603 16.466 1.00 0.00 N ATOM 846 CA LYS A 59 -6.972 35.690 15.662 1.00 0.00 C ATOM 847 C LYS A 59 -8.301 35.285 15.034 1.00 0.00 C ATOM 848 O LYS A 59 -8.530 34.112 14.743 1.00 0.00 O ATOM 849 CB LYS A 59 -5.979 36.095 14.571 1.00 0.00 C ATOM 850 CG LYS A 59 -4.668 36.638 15.113 1.00 0.00 C ATOM 851 CD LYS A 59 -3.474 36.082 14.350 1.00 0.00 C ATOM 852 CE LYS A 59 -3.038 34.734 14.900 1.00 0.00 C ATOM 853 NZ LYS A 59 -2.821 33.736 13.816 1.00 0.00 N ATOM 0 H LYS A 59 -5.682 34.073 16.008 1.00 0.00 H new ATOM 0 HA LYS A 59 -7.147 36.543 16.318 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.772 35.230 13.941 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -6.440 36.850 13.934 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -4.669 37.726 15.046 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -4.577 36.383 16.169 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -3.731 35.980 13.296 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -2.644 36.786 14.409 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -2.118 34.855 15.471 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -3.795 34.361 15.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -2.525 32.830 14.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -3.706 33.601 13.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -2.081 34.079 13.171 1.00 0.00 H new