USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 316 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 43 HIS : no HD1:sc= -0.194 X(o=-1.7,f=-1.8) USER MOD Set 1.2: A 45 GLN : amide:sc= -1.52 X(o=-1.7,f=-1.6) USER MOD Set 2.1: A 18 GLN : amide:sc= -0.166 K(o=-0.17,f=-2.4!) USER MOD Set 2.2: A 22 ASN : amide:sc= 0 X(o=-0.17,f=-0.17) USER MOD Single : A 17 HIS : no HE2:sc= -10.7! C(o=-11!,f=-12!) USER MOD Single : A 20 MET CE :methyl 161:sc= -2.86 (180deg=-5.21!) USER MOD Single : A 23 GLN : amide:sc= -0.359 K(o=-0.36,f=-1.4) USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.511 X(o=-0.51,f=-0.63) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.272 K(o=-0.27,f=-3.2!) USER MOD Single : A 40 GLN : amide:sc= -0.063 K(o=-0.063,f=-1.2) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 14 7.101 -4.094 -11.392 1.00 0.00 N ATOM 154 CA GLU A 14 6.348 -5.255 -10.949 1.00 0.00 C ATOM 155 C GLU A 14 7.003 -5.872 -9.711 1.00 0.00 C ATOM 156 O GLU A 14 6.369 -5.992 -8.664 1.00 0.00 O ATOM 157 CB GLU A 14 6.217 -6.286 -12.072 1.00 0.00 C ATOM 158 CG GLU A 14 4.966 -7.146 -11.884 1.00 0.00 C ATOM 159 CD GLU A 14 4.745 -8.064 -13.088 1.00 0.00 C ATOM 160 OE1 GLU A 14 5.747 -8.665 -13.534 1.00 0.00 O ATOM 161 OE2 GLU A 14 3.581 -8.145 -13.535 1.00 0.00 O ATOM 0 HA GLU A 14 5.343 -4.930 -10.680 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.171 -5.777 -13.035 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.101 -6.923 -12.090 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.065 -7.745 -10.979 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.096 -6.504 -11.748 1.00 0.00 H new ATOM 168 N LEU A 15 8.263 -6.246 -9.873 1.00 0.00 N ATOM 169 CA LEU A 15 9.012 -6.848 -8.783 1.00 0.00 C ATOM 170 C LEU A 15 8.699 -6.103 -7.484 1.00 0.00 C ATOM 171 O LEU A 15 8.168 -6.687 -6.541 1.00 0.00 O ATOM 172 CB LEU A 15 10.503 -6.898 -9.119 1.00 0.00 C ATOM 173 CG LEU A 15 11.209 -8.228 -8.846 1.00 0.00 C ATOM 174 CD1 LEU A 15 12.626 -8.225 -9.422 1.00 0.00 C ATOM 175 CD2 LEU A 15 11.198 -8.558 -7.352 1.00 0.00 C ATOM 0 H LEU A 15 8.785 -6.144 -10.743 1.00 0.00 H new ATOM 0 HA LEU A 15 8.708 -7.885 -8.639 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.625 -6.655 -10.174 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.009 -6.118 -8.551 1.00 0.00 H new ATOM 0 HG LEU A 15 10.657 -9.018 -9.354 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.105 -9.182 -9.214 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.580 -8.069 -10.500 1.00 0.00 H new ATOM 0 HD13 LEU A 15 13.204 -7.423 -8.963 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.706 -9.508 -7.185 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.712 -7.770 -6.802 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.168 -8.631 -7.003 1.00 0.00 H new ATOM 187 N ARG A 16 9.041 -4.823 -7.476 1.00 0.00 N ATOM 188 CA ARG A 16 8.804 -3.991 -6.308 1.00 0.00 C ATOM 189 C ARG A 16 7.456 -4.340 -5.673 1.00 0.00 C ATOM 190 O ARG A 16 7.394 -4.701 -4.499 1.00 0.00 O ATOM 191 CB ARG A 16 8.816 -2.507 -6.677 1.00 0.00 C ATOM 192 CG ARG A 16 9.152 -1.642 -5.461 1.00 0.00 C ATOM 193 CD ARG A 16 7.961 -1.557 -4.503 1.00 0.00 C ATOM 194 NE ARG A 16 8.150 -0.433 -3.559 1.00 0.00 N ATOM 195 CZ ARG A 16 7.975 0.856 -3.882 1.00 0.00 C ATOM 196 NH1 ARG A 16 7.607 1.191 -5.126 1.00 0.00 N ATOM 197 NH2 ARG A 16 8.168 1.809 -2.960 1.00 0.00 N ATOM 0 H ARG A 16 9.481 -4.341 -8.260 1.00 0.00 H new ATOM 0 HA ARG A 16 9.607 -4.183 -5.596 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.547 -2.331 -7.466 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.843 -2.220 -7.074 1.00 0.00 H new ATOM 0 HG2 ARG A 16 10.013 -2.060 -4.940 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.432 -0.641 -5.789 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.039 -1.418 -5.067 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.859 -2.492 -3.952 1.00 0.00 H new ATOM 0 HE ARG A 16 8.431 -0.653 -2.603 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.460 0.465 -5.827 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.474 2.172 -5.372 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.448 1.553 -2.013 1.00 0.00 H new ATOM 0 HH22 ARG A 16 8.035 2.790 -3.205 1.00 0.00 H new ATOM 211 N HIS A 17 6.410 -4.221 -6.478 1.00 0.00 N ATOM 212 CA HIS A 17 5.068 -4.520 -6.009 1.00 0.00 C ATOM 213 C HIS A 17 5.083 -5.819 -5.202 1.00 0.00 C ATOM 214 O HIS A 17 4.821 -5.811 -4.000 1.00 0.00 O ATOM 215 CB HIS A 17 4.081 -4.559 -7.178 1.00 0.00 C ATOM 216 CG HIS A 17 3.007 -5.611 -7.039 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.435 -6.247 -8.127 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.407 -6.132 -5.930 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.533 -7.109 -7.682 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.517 -7.036 -6.320 1.00 0.00 N ATOM 0 H HIS A 17 6.465 -3.922 -7.452 1.00 0.00 H new ATOM 0 HA HIS A 17 4.725 -3.726 -5.346 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.608 -3.582 -7.274 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.633 -4.738 -8.101 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.668 -6.080 -9.106 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.620 -5.856 -4.908 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.918 -7.756 -8.291 1.00 0.00 H new ATOM 228 N GLN A 18 5.393 -6.905 -5.895 1.00 0.00 N ATOM 229 CA GLN A 18 5.446 -8.210 -5.258 1.00 0.00 C ATOM 230 C GLN A 18 6.193 -8.120 -3.926 1.00 0.00 C ATOM 231 O GLN A 18 5.651 -8.475 -2.881 1.00 0.00 O ATOM 232 CB GLN A 18 6.092 -9.245 -6.181 1.00 0.00 C ATOM 233 CG GLN A 18 5.105 -10.361 -6.530 1.00 0.00 C ATOM 234 CD GLN A 18 4.862 -11.274 -5.326 1.00 0.00 C ATOM 235 OE1 GLN A 18 4.321 -10.872 -4.309 1.00 0.00 O ATOM 236 NE2 GLN A 18 5.291 -12.521 -5.498 1.00 0.00 N ATOM 0 H GLN A 18 5.610 -6.908 -6.892 1.00 0.00 H new ATOM 0 HA GLN A 18 4.426 -8.537 -5.058 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.435 -8.759 -7.095 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.971 -9.670 -5.697 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.161 -9.927 -6.858 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.493 -10.947 -7.363 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.736 -12.791 -6.375 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.175 -13.208 -4.753 1.00 0.00 H new ATOM 245 N VAL A 19 7.427 -7.643 -4.007 1.00 0.00 N ATOM 246 CA VAL A 19 8.254 -7.502 -2.821 1.00 0.00 C ATOM 247 C VAL A 19 7.463 -6.766 -1.737 1.00 0.00 C ATOM 248 O VAL A 19 7.378 -7.232 -0.602 1.00 0.00 O ATOM 249 CB VAL A 19 9.568 -6.805 -3.179 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.377 -6.481 -1.922 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.388 -7.649 -4.157 1.00 0.00 C ATOM 0 H VAL A 19 7.874 -7.349 -4.876 1.00 0.00 H new ATOM 0 HA VAL A 19 8.519 -8.481 -2.422 1.00 0.00 H new ATOM 0 HB VAL A 19 9.324 -5.864 -3.672 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.306 -5.986 -2.205 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.797 -5.822 -1.276 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.605 -7.404 -1.388 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.317 -7.131 -4.395 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.617 -8.613 -3.703 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.815 -7.806 -5.071 1.00 0.00 H new ATOM 261 N MET A 20 6.905 -5.629 -2.126 1.00 0.00 N ATOM 262 CA MET A 20 6.124 -4.825 -1.202 1.00 0.00 C ATOM 263 C MET A 20 5.064 -5.674 -0.496 1.00 0.00 C ATOM 264 O MET A 20 5.139 -5.889 0.713 1.00 0.00 O ATOM 265 CB MET A 20 5.442 -3.687 -1.965 1.00 0.00 C ATOM 266 CG MET A 20 6.193 -2.369 -1.768 1.00 0.00 C ATOM 267 SD MET A 20 5.442 -1.086 -2.757 1.00 0.00 S ATOM 268 CE MET A 20 3.716 -1.451 -2.479 1.00 0.00 C ATOM 0 H MET A 20 6.978 -5.246 -3.068 1.00 0.00 H new ATOM 0 HA MET A 20 6.797 -4.417 -0.448 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.399 -3.930 -3.027 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.413 -3.579 -1.621 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.177 -2.085 -0.716 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.239 -2.491 -2.049 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.114 -0.578 -2.730 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.416 -2.291 -3.106 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.563 -1.708 -1.431 1.00 0.00 H new ATOM 278 N ILE A 21 4.101 -6.134 -1.282 1.00 0.00 N ATOM 279 CA ILE A 21 3.028 -6.954 -0.747 1.00 0.00 C ATOM 280 C ILE A 21 3.602 -7.932 0.279 1.00 0.00 C ATOM 281 O ILE A 21 3.297 -7.841 1.467 1.00 0.00 O ATOM 282 CB ILE A 21 2.258 -7.634 -1.881 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.359 -6.633 -2.611 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.471 -8.840 -1.364 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.594 -7.312 -3.749 1.00 0.00 C ATOM 0 H ILE A 21 4.042 -5.954 -2.284 1.00 0.00 H new ATOM 0 HA ILE A 21 2.299 -6.334 -0.224 1.00 0.00 H new ATOM 0 HB ILE A 21 2.980 -8.008 -2.607 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.654 -6.191 -1.907 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.964 -5.819 -3.010 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.933 -9.305 -2.190 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.159 -9.563 -0.927 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.759 -8.512 -0.606 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.037 -6.579 -4.251 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.302 -7.732 -4.464 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.028 -8.110 -3.344 1.00 0.00 H new ATOM 297 N ASN A 22 4.423 -8.847 -0.217 1.00 0.00 N ATOM 298 CA ASN A 22 5.042 -9.841 0.642 1.00 0.00 C ATOM 299 C ASN A 22 5.462 -9.182 1.958 1.00 0.00 C ATOM 300 O ASN A 22 5.040 -9.607 3.032 1.00 0.00 O ATOM 301 CB ASN A 22 6.293 -10.431 -0.011 1.00 0.00 C ATOM 302 CG ASN A 22 6.063 -11.887 -0.422 1.00 0.00 C ATOM 303 OD1 ASN A 22 6.235 -12.812 0.355 1.00 0.00 O ATOM 304 ND2 ASN A 22 5.666 -12.037 -1.682 1.00 0.00 N ATOM 0 H ASN A 22 4.673 -8.920 -1.203 1.00 0.00 H new ATOM 0 HA ASN A 22 4.316 -10.636 0.815 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.563 -9.841 -0.887 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.131 -10.374 0.683 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.486 -12.970 -2.052 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.542 -11.219 -2.278 1.00 0.00 H new ATOM 311 N GLN A 23 6.288 -8.154 1.830 1.00 0.00 N ATOM 312 CA GLN A 23 6.770 -7.432 2.996 1.00 0.00 C ATOM 313 C GLN A 23 5.602 -7.065 3.913 1.00 0.00 C ATOM 314 O GLN A 23 5.560 -7.484 5.069 1.00 0.00 O ATOM 315 CB GLN A 23 7.555 -6.186 2.582 1.00 0.00 C ATOM 316 CG GLN A 23 9.056 -6.384 2.804 1.00 0.00 C ATOM 317 CD GLN A 23 9.871 -5.500 1.859 1.00 0.00 C ATOM 318 OE1 GLN A 23 10.598 -5.970 0.999 1.00 0.00 O ATOM 319 NE2 GLN A 23 9.711 -4.196 2.065 1.00 0.00 N ATOM 0 H GLN A 23 6.636 -7.804 0.937 1.00 0.00 H new ATOM 0 HA GLN A 23 7.449 -8.082 3.548 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.365 -5.965 1.532 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.209 -5.327 3.156 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.309 -6.147 3.838 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.316 -7.430 2.644 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.087 -3.869 2.802 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.213 -3.523 1.486 1.00 0.00 H new ATOM 328 N PHE A 24 4.681 -6.288 3.363 1.00 0.00 N ATOM 329 CA PHE A 24 3.515 -5.860 4.117 1.00 0.00 C ATOM 330 C PHE A 24 2.891 -7.034 4.875 1.00 0.00 C ATOM 331 O PHE A 24 2.354 -6.857 5.968 1.00 0.00 O ATOM 332 CB PHE A 24 2.500 -5.324 3.106 1.00 0.00 C ATOM 333 CG PHE A 24 1.483 -4.348 3.702 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.396 -4.820 4.368 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.668 -3.007 3.567 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.547 -3.915 4.921 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.725 -2.101 4.120 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.363 -2.574 4.785 1.00 0.00 C ATOM 0 H PHE A 24 4.718 -5.943 2.404 1.00 0.00 H new ATOM 0 HA PHE A 24 3.801 -5.102 4.846 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.036 -4.826 2.298 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.965 -6.164 2.663 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.250 -5.885 4.476 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.532 -2.632 3.039 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.411 -4.291 5.450 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.872 -1.036 4.013 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.081 -1.885 5.205 1.00 0.00 H new ATOM 348 N VAL A 25 2.983 -8.206 4.265 1.00 0.00 N ATOM 349 CA VAL A 25 2.435 -9.409 4.869 1.00 0.00 C ATOM 350 C VAL A 25 3.329 -9.844 6.032 1.00 0.00 C ATOM 351 O VAL A 25 2.833 -10.248 7.083 1.00 0.00 O ATOM 352 CB VAL A 25 2.264 -10.496 3.806 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.259 -11.556 4.263 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.851 -9.891 2.463 1.00 0.00 C ATOM 0 H VAL A 25 3.429 -8.349 3.359 1.00 0.00 H new ATOM 0 HA VAL A 25 1.444 -9.214 5.278 1.00 0.00 H new ATOM 0 HB VAL A 25 3.228 -10.985 3.669 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.156 -12.317 3.489 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.613 -12.020 5.184 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.291 -11.087 4.442 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.736 -10.686 1.726 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.904 -9.363 2.578 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.618 -9.193 2.127 1.00 0.00 H new ATOM 364 N LEU A 26 4.630 -9.746 5.804 1.00 0.00 N ATOM 365 CA LEU A 26 5.598 -10.125 6.820 1.00 0.00 C ATOM 366 C LEU A 26 5.583 -9.087 7.944 1.00 0.00 C ATOM 367 O LEU A 26 5.620 -9.442 9.122 1.00 0.00 O ATOM 368 CB LEU A 26 6.978 -10.333 6.194 1.00 0.00 C ATOM 369 CG LEU A 26 7.323 -11.769 5.794 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.584 -11.809 4.929 1.00 0.00 C ATOM 371 CD2 LEU A 26 7.444 -12.668 7.026 1.00 0.00 C ATOM 0 H LEU A 26 5.037 -9.410 4.931 1.00 0.00 H new ATOM 0 HA LEU A 26 5.328 -11.083 7.265 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.052 -9.702 5.308 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.732 -9.982 6.899 1.00 0.00 H new ATOM 0 HG LEU A 26 6.505 -12.161 5.189 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.807 -12.841 4.659 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.423 -11.223 4.024 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.422 -11.391 5.487 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.690 -13.683 6.713 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.231 -12.288 7.677 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.497 -12.674 7.566 1.00 0.00 H new ATOM 383 N ALA A 27 5.528 -7.826 7.542 1.00 0.00 N ATOM 384 CA ALA A 27 5.508 -6.734 8.501 1.00 0.00 C ATOM 385 C ALA A 27 4.358 -6.948 9.486 1.00 0.00 C ATOM 386 O ALA A 27 4.561 -6.923 10.699 1.00 0.00 O ATOM 387 CB ALA A 27 5.398 -5.402 7.756 1.00 0.00 C ATOM 0 H ALA A 27 5.497 -7.536 6.565 1.00 0.00 H new ATOM 0 HA ALA A 27 6.434 -6.710 9.075 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.383 -4.583 8.475 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.254 -5.285 7.091 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.479 -5.387 7.170 1.00 0.00 H new ATOM 393 N ALA A 28 3.174 -7.155 8.929 1.00 0.00 N ATOM 394 CA ALA A 28 1.990 -7.373 9.743 1.00 0.00 C ATOM 395 C ALA A 28 1.877 -8.861 10.081 1.00 0.00 C ATOM 396 O ALA A 28 2.173 -9.271 11.202 1.00 0.00 O ATOM 397 CB ALA A 28 0.758 -6.847 9.005 1.00 0.00 C ATOM 0 H ALA A 28 3.009 -7.176 7.923 1.00 0.00 H new ATOM 0 HA ALA A 28 2.064 -6.826 10.683 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.130 -7.011 9.616 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.876 -5.780 8.815 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.649 -7.375 8.057 1.00 0.00 H new ATOM 403 N GLY A 29 1.446 -9.629 9.091 1.00 0.00 N ATOM 404 CA GLY A 29 1.290 -11.063 9.269 1.00 0.00 C ATOM 405 C GLY A 29 -0.145 -11.499 8.965 1.00 0.00 C ATOM 406 O GLY A 29 -0.702 -12.343 9.665 1.00 0.00 O ATOM 0 H GLY A 29 1.200 -9.285 8.163 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.982 -11.592 8.613 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.548 -11.337 10.292 1.00 0.00 H new ATOM 410 N CYS A 30 -0.701 -10.906 7.919 1.00 0.00 N ATOM 411 CA CYS A 30 -2.060 -11.223 7.513 1.00 0.00 C ATOM 412 C CYS A 30 -2.011 -11.844 6.116 1.00 0.00 C ATOM 413 O CYS A 30 -0.933 -12.054 5.563 1.00 0.00 O ATOM 414 CB CYS A 30 -2.966 -9.991 7.559 1.00 0.00 C ATOM 415 SG CYS A 30 -4.042 -10.060 9.037 1.00 0.00 S ATOM 0 H CYS A 30 -0.235 -10.207 7.340 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.494 -11.938 8.212 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.361 -9.085 7.582 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.576 -9.944 6.657 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.805 -9.008 9.067 1.00 0.00 H new ATOM 421 N ALA A 31 -3.193 -12.121 5.585 1.00 0.00 N ATOM 422 CA ALA A 31 -3.299 -12.714 4.263 1.00 0.00 C ATOM 423 C ALA A 31 -2.547 -11.843 3.256 1.00 0.00 C ATOM 424 O ALA A 31 -2.279 -10.672 3.521 1.00 0.00 O ATOM 425 CB ALA A 31 -4.775 -12.887 3.898 1.00 0.00 C ATOM 0 H ALA A 31 -4.086 -11.946 6.047 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.842 -13.703 4.248 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.855 -13.332 2.906 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.256 -13.538 4.628 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.267 -11.914 3.900 1.00 0.00 H new ATOM 431 N ALA A 32 -2.228 -12.447 2.121 1.00 0.00 N ATOM 432 CA ALA A 32 -1.512 -11.740 1.072 1.00 0.00 C ATOM 433 C ALA A 32 -2.507 -10.936 0.234 1.00 0.00 C ATOM 434 O ALA A 32 -2.281 -9.760 -0.046 1.00 0.00 O ATOM 435 CB ALA A 32 -0.717 -12.742 0.232 1.00 0.00 C ATOM 0 H ALA A 32 -2.452 -13.418 1.904 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.799 -11.036 1.501 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.180 -12.212 -0.555 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -0.004 -13.266 0.869 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.400 -13.463 -0.217 1.00 0.00 H new ATOM 441 N ASP A 33 -3.588 -11.603 -0.145 1.00 0.00 N ATOM 442 CA ASP A 33 -4.618 -10.965 -0.946 1.00 0.00 C ATOM 443 C ASP A 33 -4.897 -9.566 -0.392 1.00 0.00 C ATOM 444 O ASP A 33 -5.088 -8.620 -1.153 1.00 0.00 O ATOM 445 CB ASP A 33 -5.924 -11.761 -0.899 1.00 0.00 C ATOM 446 CG ASP A 33 -5.757 -13.281 -0.942 1.00 0.00 C ATOM 447 OD1 ASP A 33 -5.688 -13.813 -2.071 1.00 0.00 O ATOM 448 OD2 ASP A 33 -5.702 -13.877 0.156 1.00 0.00 O ATOM 0 H ASP A 33 -3.772 -12.579 0.088 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.262 -10.916 -1.975 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -6.461 -11.495 0.011 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.549 -11.455 -1.738 1.00 0.00 H new ATOM 453 N GLN A 34 -4.911 -9.481 0.931 1.00 0.00 N ATOM 454 CA GLN A 34 -5.163 -8.214 1.596 1.00 0.00 C ATOM 455 C GLN A 34 -4.106 -7.183 1.192 1.00 0.00 C ATOM 456 O GLN A 34 -4.442 -6.081 0.760 1.00 0.00 O ATOM 457 CB GLN A 34 -5.203 -8.390 3.115 1.00 0.00 C ATOM 458 CG GLN A 34 -6.537 -8.992 3.561 1.00 0.00 C ATOM 459 CD GLN A 34 -7.712 -8.135 3.084 1.00 0.00 C ATOM 460 OE1 GLN A 34 -7.970 -7.054 3.585 1.00 0.00 O ATOM 461 NE2 GLN A 34 -8.407 -8.678 2.088 1.00 0.00 N ATOM 0 H GLN A 34 -4.752 -10.269 1.559 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.140 -7.848 1.280 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.384 -9.036 3.432 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -5.054 -7.426 3.601 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.635 -10.003 3.164 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.559 -9.073 4.648 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.137 -9.588 1.714 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.210 -8.185 1.698 1.00 0.00 H new ATOM 470 N ALA A 35 -2.851 -7.578 1.346 1.00 0.00 N ATOM 471 CA ALA A 35 -1.744 -6.702 1.002 1.00 0.00 C ATOM 472 C ALA A 35 -2.070 -5.960 -0.296 1.00 0.00 C ATOM 473 O ALA A 35 -2.169 -4.734 -0.306 1.00 0.00 O ATOM 474 CB ALA A 35 -0.457 -7.523 0.897 1.00 0.00 C ATOM 0 H ALA A 35 -2.576 -8.493 1.704 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.591 -5.954 1.780 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.374 -6.866 0.639 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.254 -8.006 1.853 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.572 -8.283 0.124 1.00 0.00 H new ATOM 480 N LYS A 36 -2.227 -6.734 -1.359 1.00 0.00 N ATOM 481 CA LYS A 36 -2.540 -6.166 -2.659 1.00 0.00 C ATOM 482 C LYS A 36 -3.641 -5.116 -2.500 1.00 0.00 C ATOM 483 O LYS A 36 -3.403 -3.925 -2.699 1.00 0.00 O ATOM 484 CB LYS A 36 -2.884 -7.272 -3.659 1.00 0.00 C ATOM 485 CG LYS A 36 -2.726 -6.778 -5.098 1.00 0.00 C ATOM 486 CD LYS A 36 -2.849 -7.936 -6.091 1.00 0.00 C ATOM 487 CE LYS A 36 -3.615 -7.504 -7.344 1.00 0.00 C ATOM 488 NZ LYS A 36 -4.000 -8.686 -8.148 1.00 0.00 N ATOM 0 H LYS A 36 -2.143 -7.750 -1.347 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.669 -5.656 -3.071 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.236 -8.132 -3.493 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.908 -7.609 -3.497 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.486 -6.027 -5.314 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.756 -6.294 -5.216 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.856 -8.287 -6.371 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.362 -8.773 -5.617 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.506 -6.945 -7.058 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.997 -6.835 -7.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.519 -8.376 -8.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -3.145 -9.203 -8.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.607 -9.310 -7.579 1.00 0.00 H new ATOM 502 N GLN A 37 -4.824 -5.594 -2.143 1.00 0.00 N ATOM 503 CA GLN A 37 -5.963 -4.712 -1.955 1.00 0.00 C ATOM 504 C GLN A 37 -5.566 -3.508 -1.098 1.00 0.00 C ATOM 505 O GLN A 37 -5.548 -2.377 -1.580 1.00 0.00 O ATOM 506 CB GLN A 37 -7.142 -5.463 -1.334 1.00 0.00 C ATOM 507 CG GLN A 37 -7.341 -6.823 -2.005 1.00 0.00 C ATOM 508 CD GLN A 37 -8.803 -7.025 -2.410 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.647 -6.163 -2.236 1.00 0.00 O ATOM 510 NE2 GLN A 37 -9.052 -8.211 -2.959 1.00 0.00 N ATOM 0 H GLN A 37 -5.018 -6.582 -1.979 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.281 -4.348 -2.932 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.968 -5.602 -0.267 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.050 -4.868 -1.434 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.703 -6.895 -2.885 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.035 -7.617 -1.324 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.298 -8.888 -3.075 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.997 -8.444 -3.264 1.00 0.00 H new ATOM 519 N LEU A 38 -5.257 -3.793 0.158 1.00 0.00 N ATOM 520 CA LEU A 38 -4.861 -2.748 1.087 1.00 0.00 C ATOM 521 C LEU A 38 -3.929 -1.765 0.376 1.00 0.00 C ATOM 522 O LEU A 38 -4.293 -0.612 0.150 1.00 0.00 O ATOM 523 CB LEU A 38 -4.260 -3.358 2.355 1.00 0.00 C ATOM 524 CG LEU A 38 -5.200 -3.471 3.557 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.420 -4.331 3.220 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.456 -3.989 4.789 1.00 0.00 C ATOM 0 H LEU A 38 -5.273 -4.733 0.555 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.732 -2.181 1.416 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.889 -4.354 2.114 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.398 -2.759 2.649 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.566 -2.473 3.799 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.072 -4.395 4.091 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.965 -3.880 2.391 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.093 -5.332 2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.147 -4.060 5.629 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.042 -4.974 4.576 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.648 -3.302 5.041 1.00 0.00 H new ATOM 538 N LEU A 39 -2.745 -2.258 0.042 1.00 0.00 N ATOM 539 CA LEU A 39 -1.758 -1.437 -0.639 1.00 0.00 C ATOM 540 C LEU A 39 -2.451 -0.607 -1.721 1.00 0.00 C ATOM 541 O LEU A 39 -2.514 0.618 -1.624 1.00 0.00 O ATOM 542 CB LEU A 39 -0.614 -2.304 -1.167 1.00 0.00 C ATOM 543 CG LEU A 39 0.536 -2.564 -0.192 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.444 -3.685 -0.702 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.316 -1.278 0.091 1.00 0.00 C ATOM 0 H LEU A 39 -2.447 -3.215 0.230 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.300 -0.735 0.057 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.026 -3.265 -1.477 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.207 -1.829 -2.060 1.00 0.00 H new ATOM 0 HG LEU A 39 0.112 -2.899 0.755 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.253 -3.850 0.009 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.864 -4.602 -0.811 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.862 -3.403 -1.668 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.128 -1.490 0.787 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.729 -0.890 -0.840 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.648 -0.536 0.529 1.00 0.00 H new ATOM 557 N GLN A 40 -2.954 -1.306 -2.727 1.00 0.00 N ATOM 558 CA GLN A 40 -3.640 -0.649 -3.827 1.00 0.00 C ATOM 559 C GLN A 40 -4.612 0.405 -3.292 1.00 0.00 C ATOM 560 O GLN A 40 -4.485 1.587 -3.607 1.00 0.00 O ATOM 561 CB GLN A 40 -4.367 -1.668 -4.707 1.00 0.00 C ATOM 562 CG GLN A 40 -4.082 -1.414 -6.189 1.00 0.00 C ATOM 563 CD GLN A 40 -5.181 -2.013 -7.069 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.083 -2.692 -6.605 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.057 -1.724 -8.361 1.00 0.00 N ATOM 0 H GLN A 40 -2.900 -2.322 -2.804 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.896 -0.148 -4.447 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.051 -2.676 -4.440 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.440 -1.612 -4.524 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.010 -0.342 -6.371 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.119 -1.848 -6.457 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.278 -1.150 -8.683 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.741 -2.076 -9.030 1.00 0.00 H new ATOM 574 N ALA A 41 -5.559 -0.061 -2.492 1.00 0.00 N ATOM 575 CA ALA A 41 -6.552 0.826 -1.910 1.00 0.00 C ATOM 576 C ALA A 41 -5.844 1.997 -1.227 1.00 0.00 C ATOM 577 O ALA A 41 -6.438 3.056 -1.028 1.00 0.00 O ATOM 578 CB ALA A 41 -7.439 0.038 -0.945 1.00 0.00 C ATOM 0 H ALA A 41 -5.660 -1.042 -2.233 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.200 1.238 -2.684 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.184 0.704 -0.509 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.942 -0.764 -1.485 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.825 -0.388 -0.152 1.00 0.00 H new ATOM 584 N ALA A 42 -4.584 1.768 -0.885 1.00 0.00 N ATOM 585 CA ALA A 42 -3.789 2.791 -0.227 1.00 0.00 C ATOM 586 C ALA A 42 -2.783 3.369 -1.225 1.00 0.00 C ATOM 587 O ALA A 42 -1.682 3.762 -0.845 1.00 0.00 O ATOM 588 CB ALA A 42 -3.109 2.195 1.006 1.00 0.00 C ATOM 0 H ALA A 42 -4.094 0.889 -1.051 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.423 3.609 0.114 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.513 2.963 1.499 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.867 1.825 1.696 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.462 1.372 0.703 1.00 0.00 H new ATOM 594 N HIS A 43 -3.198 3.401 -2.483 1.00 0.00 N ATOM 595 CA HIS A 43 -2.347 3.924 -3.539 1.00 0.00 C ATOM 596 C HIS A 43 -0.970 3.263 -3.463 1.00 0.00 C ATOM 597 O HIS A 43 0.014 3.810 -3.958 1.00 0.00 O ATOM 598 CB HIS A 43 -2.276 5.451 -3.473 1.00 0.00 C ATOM 599 CG HIS A 43 -3.572 6.109 -3.062 1.00 0.00 C ATOM 600 ND1 HIS A 43 -4.808 5.676 -3.511 1.00 0.00 N ATOM 601 CD2 HIS A 43 -3.811 7.171 -2.241 1.00 0.00 C ATOM 602 CE1 HIS A 43 -5.741 6.451 -2.978 1.00 0.00 C ATOM 603 NE2 HIS A 43 -5.122 7.377 -2.191 1.00 0.00 N ATOM 0 H HIS A 43 -4.112 3.073 -2.795 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.776 3.680 -4.511 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.495 5.738 -2.769 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.980 5.833 -4.450 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -3.061 7.747 -1.720 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -6.805 6.365 -3.139 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -5.589 8.107 -1.653 1.00 0.00 H new ATOM 611 N TRP A 44 -0.944 2.094 -2.839 1.00 0.00 N ATOM 612 CA TRP A 44 0.297 1.352 -2.692 1.00 0.00 C ATOM 613 C TRP A 44 1.191 2.116 -1.713 1.00 0.00 C ATOM 614 O TRP A 44 2.411 2.132 -1.865 1.00 0.00 O ATOM 615 CB TRP A 44 0.960 1.118 -4.050 1.00 0.00 C ATOM 616 CG TRP A 44 0.104 0.315 -5.031 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.912 0.751 -5.788 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.232 -1.091 -5.332 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.447 -0.267 -6.551 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.729 -1.422 -6.266 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.130 -2.050 -4.833 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.884 -2.715 -6.780 1.00 0.00 C ATOM 623 CZ3 TRP A 44 0.962 -3.337 -5.357 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.000 -3.687 -6.297 1.00 0.00 C ATOM 0 H TRP A 44 -1.762 1.643 -2.430 1.00 0.00 H new ATOM 0 HA TRP A 44 0.107 0.358 -2.287 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.198 2.083 -4.497 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.904 0.596 -3.896 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.268 1.771 -5.800 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.226 -0.186 -7.204 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.890 -1.813 -4.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.645 -2.950 -7.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.627 -4.113 -5.006 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.065 -4.704 -6.653 1.00 0.00 H new ATOM 635 N GLN A 45 0.549 2.730 -0.730 1.00 0.00 N ATOM 636 CA GLN A 45 1.271 3.493 0.274 1.00 0.00 C ATOM 637 C GLN A 45 1.538 2.629 1.508 1.00 0.00 C ATOM 638 O GLN A 45 0.887 2.795 2.538 1.00 0.00 O ATOM 639 CB GLN A 45 0.508 4.765 0.649 1.00 0.00 C ATOM 640 CG GLN A 45 0.262 5.640 -0.581 1.00 0.00 C ATOM 641 CD GLN A 45 -0.888 6.620 -0.337 1.00 0.00 C ATOM 642 OE1 GLN A 45 -0.762 7.821 -0.510 1.00 0.00 O ATOM 643 NE2 GLN A 45 -2.012 6.041 0.075 1.00 0.00 N ATOM 0 H GLN A 45 -0.463 2.715 -0.607 1.00 0.00 H new ATOM 0 HA GLN A 45 2.230 3.795 -0.147 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.445 4.500 1.107 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.074 5.327 1.392 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.169 6.192 -0.826 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.031 5.010 -1.440 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -2.049 5.029 0.199 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -2.837 6.609 0.267 1.00 0.00 H new ATOM 652 N PHE A 46 2.496 1.725 1.363 1.00 0.00 N ATOM 653 CA PHE A 46 2.856 0.835 2.453 1.00 0.00 C ATOM 654 C PHE A 46 2.720 1.540 3.804 1.00 0.00 C ATOM 655 O PHE A 46 1.989 1.077 4.679 1.00 0.00 O ATOM 656 CB PHE A 46 4.319 0.440 2.242 1.00 0.00 C ATOM 657 CG PHE A 46 4.706 -0.886 2.900 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.354 -1.134 4.190 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.403 -1.817 2.194 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.713 -2.365 4.800 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.762 -3.048 2.804 1.00 0.00 C ATOM 662 CZ PHE A 46 5.409 -3.296 4.094 1.00 0.00 C ATOM 0 H PHE A 46 3.034 1.590 0.507 1.00 0.00 H new ATOM 0 HA PHE A 46 2.197 -0.033 2.459 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.516 0.374 1.172 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.959 1.230 2.636 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.801 -0.395 4.751 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.683 -1.620 1.170 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.433 -2.562 5.824 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.315 -3.787 2.244 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.682 -4.233 4.558 1.00 0.00 H new ATOM 672 N GLU A 47 3.435 2.648 3.932 1.00 0.00 N ATOM 673 CA GLU A 47 3.403 3.421 5.162 1.00 0.00 C ATOM 674 C GLU A 47 1.962 3.584 5.649 1.00 0.00 C ATOM 675 O GLU A 47 1.582 3.021 6.675 1.00 0.00 O ATOM 676 CB GLU A 47 4.075 4.782 4.972 1.00 0.00 C ATOM 677 CG GLU A 47 5.587 4.682 5.182 1.00 0.00 C ATOM 678 CD GLU A 47 6.342 5.483 4.120 1.00 0.00 C ATOM 679 OE1 GLU A 47 5.969 5.349 2.935 1.00 0.00 O ATOM 680 OE2 GLU A 47 7.276 6.213 4.518 1.00 0.00 O ATOM 0 H GLU A 47 4.040 3.029 3.204 1.00 0.00 H new ATOM 0 HA GLU A 47 3.964 2.879 5.923 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.868 5.157 3.970 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.654 5.501 5.675 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.845 5.053 6.174 1.00 0.00 H new ATOM 0 HG3 GLU A 47 5.895 3.637 5.142 1.00 0.00 H new ATOM 687 N THR A 48 1.198 4.357 4.891 1.00 0.00 N ATOM 688 CA THR A 48 -0.193 4.601 5.232 1.00 0.00 C ATOM 689 C THR A 48 -0.956 3.279 5.337 1.00 0.00 C ATOM 690 O THR A 48 -1.574 2.995 6.362 1.00 0.00 O ATOM 691 CB THR A 48 -0.775 5.558 4.190 1.00 0.00 C ATOM 692 OG1 THR A 48 -0.165 6.811 4.490 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.269 5.812 4.397 1.00 0.00 C ATOM 0 H THR A 48 1.516 4.823 4.041 1.00 0.00 H new ATOM 0 HA THR A 48 -0.284 5.071 6.211 1.00 0.00 H new ATOM 0 HB THR A 48 -0.611 5.150 3.192 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.485 7.490 3.860 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.631 6.498 3.631 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.812 4.869 4.326 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.431 6.250 5.382 1.00 0.00 H new ATOM 701 N ALA A 49 -0.889 2.507 4.262 1.00 0.00 N ATOM 702 CA ALA A 49 -1.566 1.223 4.220 1.00 0.00 C ATOM 703 C ALA A 49 -1.335 0.485 5.541 1.00 0.00 C ATOM 704 O ALA A 49 -2.288 0.114 6.224 1.00 0.00 O ATOM 705 CB ALA A 49 -1.071 0.424 3.012 1.00 0.00 C ATOM 0 H ALA A 49 -0.376 2.747 3.414 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.641 1.360 4.103 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.579 -0.540 2.980 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.285 0.977 2.097 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.004 0.265 3.097 1.00 0.00 H new ATOM 711 N LEU A 50 -0.063 0.295 5.861 1.00 0.00 N ATOM 712 CA LEU A 50 0.305 -0.391 7.087 1.00 0.00 C ATOM 713 C LEU A 50 -0.302 0.348 8.282 1.00 0.00 C ATOM 714 O LEU A 50 -0.960 -0.261 9.124 1.00 0.00 O ATOM 715 CB LEU A 50 1.824 -0.556 7.174 1.00 0.00 C ATOM 716 CG LEU A 50 2.324 -1.760 7.974 1.00 0.00 C ATOM 717 CD1 LEU A 50 1.921 -3.073 7.299 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.833 -1.675 8.208 1.00 0.00 C ATOM 0 H LEU A 50 0.725 0.604 5.292 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.104 -1.402 7.095 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.220 -0.628 6.161 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.243 0.348 7.616 1.00 0.00 H new ATOM 0 HG LEU A 50 1.845 -1.742 8.953 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.289 -3.913 7.888 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.835 -3.127 7.229 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.352 -3.115 6.299 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.162 -2.543 8.779 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.349 -1.655 7.248 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.064 -0.766 8.764 1.00 0.00 H new ATOM 730 N SER A 51 -0.059 1.650 8.317 1.00 0.00 N ATOM 731 CA SER A 51 -0.573 2.478 9.395 1.00 0.00 C ATOM 732 C SER A 51 -2.047 2.154 9.646 1.00 0.00 C ATOM 733 O SER A 51 -2.434 1.835 10.769 1.00 0.00 O ATOM 734 CB SER A 51 -0.404 3.965 9.076 1.00 0.00 C ATOM 735 OG SER A 51 -0.347 4.761 10.256 1.00 0.00 O ATOM 0 H SER A 51 0.487 2.152 7.617 1.00 0.00 H new ATOM 0 HA SER A 51 -0.000 2.260 10.297 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.508 4.110 8.496 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.234 4.299 8.453 1.00 0.00 H new ATOM 0 HG SER A 51 -0.237 5.703 10.010 1.00 0.00 H new ATOM 741 N THR A 52 -2.830 2.247 8.581 1.00 0.00 N ATOM 742 CA THR A 52 -4.253 1.967 8.672 1.00 0.00 C ATOM 743 C THR A 52 -4.486 0.541 9.175 1.00 0.00 C ATOM 744 O THR A 52 -4.971 0.343 10.288 1.00 0.00 O ATOM 745 CB THR A 52 -4.877 2.237 7.301 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.931 3.658 7.218 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.342 1.803 7.229 1.00 0.00 C ATOM 0 H THR A 52 -2.506 2.512 7.651 1.00 0.00 H new ATOM 0 HA THR A 52 -4.738 2.618 9.400 1.00 0.00 H new ATOM 0 HB THR A 52 -4.306 1.715 6.533 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.321 3.921 6.358 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.736 2.017 6.236 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.415 0.733 7.426 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.920 2.349 7.974 1.00 0.00 H new ATOM 755 N PHE A 53 -4.128 -0.416 8.331 1.00 0.00 N ATOM 756 CA PHE A 53 -4.291 -1.818 8.676 1.00 0.00 C ATOM 757 C PHE A 53 -3.986 -2.057 10.156 1.00 0.00 C ATOM 758 O PHE A 53 -4.703 -2.795 10.830 1.00 0.00 O ATOM 759 CB PHE A 53 -3.293 -2.607 7.827 1.00 0.00 C ATOM 760 CG PHE A 53 -2.957 -3.990 8.387 1.00 0.00 C ATOM 761 CD1 PHE A 53 -1.967 -4.129 9.310 1.00 0.00 C ATOM 762 CD2 PHE A 53 -3.647 -5.082 7.962 1.00 0.00 C ATOM 763 CE1 PHE A 53 -1.656 -5.413 9.830 1.00 0.00 C ATOM 764 CE2 PHE A 53 -3.335 -6.366 8.481 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.346 -6.505 9.404 1.00 0.00 C ATOM 0 H PHE A 53 -3.726 -0.248 7.409 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.319 -2.130 8.490 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.698 -2.722 6.822 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.373 -2.030 7.736 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.418 -3.262 9.647 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.433 -4.972 7.229 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.871 -5.523 10.564 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -3.883 -7.233 8.143 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.109 -7.482 9.799 1.00 0.00 H new ATOM 775 N PHE A 54 -2.921 -1.419 10.618 1.00 0.00 N ATOM 776 CA PHE A 54 -2.511 -1.554 12.006 1.00 0.00 C ATOM 777 C PHE A 54 -3.503 -0.856 12.940 1.00 0.00 C ATOM 778 O PHE A 54 -3.956 -1.445 13.921 1.00 0.00 O ATOM 779 CB PHE A 54 -1.145 -0.879 12.137 1.00 0.00 C ATOM 780 CG PHE A 54 0.034 -1.854 12.128 1.00 0.00 C ATOM 781 CD1 PHE A 54 0.530 -2.310 10.947 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.587 -2.264 13.301 1.00 0.00 C ATOM 783 CE1 PHE A 54 1.624 -3.215 10.939 1.00 0.00 C ATOM 784 CE2 PHE A 54 1.681 -3.168 13.293 1.00 0.00 C ATOM 785 CZ PHE A 54 2.177 -3.625 12.112 1.00 0.00 C ATOM 0 H PHE A 54 -2.329 -0.807 10.056 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.472 -2.608 12.282 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.022 -0.169 11.319 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.122 -0.305 13.064 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.092 -1.984 10.015 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.193 -1.901 14.239 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.017 -3.578 10.001 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.120 -3.493 14.225 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.009 -4.313 12.106 1.00 0.00 H new