USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=7 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 Single : A 17 HIS : no HE2:sc= -10.9! C(o=-11!,f=-12!) USER MOD Single : A 18 GLN : amide:sc=-0.00758 K(o=-0.0076,f=-0.74) USER MOD Single : A 20 MET CE :methyl 162:sc= -2.95 (180deg=-5.3!) USER MOD Single : A 22 ASN : amide:sc= -0.106 K(o=-0.11,f=-2!) USER MOD Single : A 23 GLN : amide:sc= -2.97 K(o=-3,f=-12!) USER MOD Single : A 30 CYS SG : rot 120:sc= 0.461 USER MOD Single : A 34 GLN : amide:sc= -1 K(o=-1,f=-4.2!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.0108 X(o=-0.011,f=-0.044) USER MOD Single : A 40 GLN : amide:sc= -0.0873 K(o=-0.087,f=-2!) USER MOD Single : A 43 HIS : no HD1:sc= -1.96! C(o=-2!,f=-2.9!) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.851 F(o=-2.7!,f=-0.85) 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 6.902 -4.290 -11.377 1.00 0.00 N ATOM 154 CA GLU A 14 6.269 -5.497 -10.872 1.00 0.00 C ATOM 155 C GLU A 14 7.010 -6.009 -9.636 1.00 0.00 C ATOM 156 O GLU A 14 6.425 -6.125 -8.561 1.00 0.00 O ATOM 157 CB GLU A 14 6.200 -6.574 -11.956 1.00 0.00 C ATOM 158 CG GLU A 14 4.831 -7.259 -11.963 1.00 0.00 C ATOM 159 CD GLU A 14 4.952 -8.729 -11.559 1.00 0.00 C ATOM 160 OE1 GLU A 14 5.069 -8.975 -10.339 1.00 0.00 O ATOM 161 OE2 GLU A 14 4.925 -9.575 -12.479 1.00 0.00 O ATOM 0 HA GLU A 14 5.247 -5.253 -10.582 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.391 -6.126 -12.931 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.981 -7.316 -11.787 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.159 -6.744 -11.277 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.389 -7.186 -12.957 1.00 0.00 H new ATOM 168 N LEU A 15 8.288 -6.301 -9.831 1.00 0.00 N ATOM 169 CA LEU A 15 9.116 -6.798 -8.745 1.00 0.00 C ATOM 170 C LEU A 15 8.788 -6.027 -7.465 1.00 0.00 C ATOM 171 O LEU A 15 8.266 -6.598 -6.509 1.00 0.00 O ATOM 172 CB LEU A 15 10.595 -6.746 -9.133 1.00 0.00 C ATOM 173 CG LEU A 15 11.445 -7.941 -8.696 1.00 0.00 C ATOM 174 CD1 LEU A 15 11.183 -9.155 -9.588 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.930 -7.571 -8.653 1.00 0.00 C ATOM 0 H LEU A 15 8.770 -6.203 -10.725 1.00 0.00 H new ATOM 0 HA LEU A 15 8.898 -7.848 -8.549 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.663 -6.654 -10.217 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.030 -5.841 -8.708 1.00 0.00 H new ATOM 0 HG LEU A 15 11.152 -8.217 -7.683 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.800 -9.990 -9.256 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.131 -9.433 -9.525 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.432 -8.908 -10.620 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.512 -8.438 -8.340 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.255 -7.255 -9.644 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.082 -6.757 -7.945 1.00 0.00 H new ATOM 187 N ARG A 16 9.107 -4.741 -7.489 1.00 0.00 N ATOM 188 CA ARG A 16 8.853 -3.886 -6.342 1.00 0.00 C ATOM 189 C ARG A 16 7.512 -4.244 -5.700 1.00 0.00 C ATOM 190 O ARG A 16 7.450 -4.546 -4.509 1.00 0.00 O ATOM 191 CB ARG A 16 8.839 -2.411 -6.747 1.00 0.00 C ATOM 192 CG ARG A 16 9.035 -1.505 -5.529 1.00 0.00 C ATOM 193 CD ARG A 16 7.712 -1.285 -4.792 1.00 0.00 C ATOM 194 NE ARG A 16 7.300 0.132 -4.904 1.00 0.00 N ATOM 195 CZ ARG A 16 7.732 1.106 -4.091 1.00 0.00 C ATOM 196 NH1 ARG A 16 8.591 0.822 -3.102 1.00 0.00 N ATOM 197 NH2 ARG A 16 7.305 2.364 -4.267 1.00 0.00 N ATOM 0 H ARG A 16 9.539 -4.271 -8.284 1.00 0.00 H new ATOM 0 HA ARG A 16 9.658 -4.046 -5.624 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.628 -2.223 -7.475 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.893 -2.173 -7.233 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.763 -1.952 -4.852 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.443 -0.545 -5.847 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.941 -1.931 -5.212 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.821 -1.559 -3.743 1.00 0.00 H new ATOM 0 HE ARG A 16 6.647 0.383 -5.646 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.916 -0.136 -2.968 1.00 0.00 H new ATOM 0 HH12 ARG A 16 8.920 1.563 -2.483 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.651 2.580 -5.020 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.634 3.105 -3.648 1.00 0.00 H new ATOM 211 N HIS A 17 6.470 -4.198 -6.517 1.00 0.00 N ATOM 212 CA HIS A 17 5.133 -4.515 -6.043 1.00 0.00 C ATOM 213 C HIS A 17 5.166 -5.819 -5.244 1.00 0.00 C ATOM 214 O HIS A 17 4.976 -5.811 -4.029 1.00 0.00 O ATOM 215 CB HIS A 17 4.140 -4.558 -7.207 1.00 0.00 C ATOM 216 CG HIS A 17 3.072 -5.616 -7.064 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.482 -6.237 -8.151 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.496 -6.156 -5.952 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.592 -7.109 -7.702 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.601 -7.057 -6.339 1.00 0.00 N ATOM 0 H HIS A 17 6.524 -3.946 -7.504 1.00 0.00 H new ATOM 0 HA HIS A 17 4.786 -3.728 -5.373 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.661 -3.583 -7.299 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.688 -4.733 -8.133 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.696 -6.054 -9.131 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.728 -5.895 -4.930 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.968 -7.749 -8.309 1.00 0.00 H new ATOM 228 N GLN A 18 5.410 -6.907 -5.959 1.00 0.00 N ATOM 229 CA GLN A 18 5.471 -8.216 -5.331 1.00 0.00 C ATOM 230 C GLN A 18 6.223 -8.133 -4.001 1.00 0.00 C ATOM 231 O GLN A 18 5.698 -8.530 -2.962 1.00 0.00 O ATOM 232 CB GLN A 18 6.119 -9.242 -6.264 1.00 0.00 C ATOM 233 CG GLN A 18 5.346 -10.562 -6.248 1.00 0.00 C ATOM 234 CD GLN A 18 5.774 -11.462 -7.410 1.00 0.00 C ATOM 235 OE1 GLN A 18 6.064 -11.009 -8.505 1.00 0.00 O ATOM 236 NE2 GLN A 18 5.796 -12.757 -7.111 1.00 0.00 N ATOM 0 H GLN A 18 5.568 -6.909 -6.967 1.00 0.00 H new ATOM 0 HA GLN A 18 4.453 -8.548 -5.130 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.150 -8.847 -7.279 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.151 -9.417 -5.958 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.517 -11.077 -5.302 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.276 -10.362 -6.313 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.541 -13.068 -6.174 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.068 -13.439 -7.819 1.00 0.00 H new ATOM 245 N VAL A 19 7.439 -7.614 -4.077 1.00 0.00 N ATOM 246 CA VAL A 19 8.268 -7.473 -2.892 1.00 0.00 C ATOM 247 C VAL A 19 7.458 -6.795 -1.786 1.00 0.00 C ATOM 248 O VAL A 19 7.325 -7.335 -0.689 1.00 0.00 O ATOM 249 CB VAL A 19 9.554 -6.720 -3.239 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.390 -6.455 -1.985 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.367 -7.478 -4.291 1.00 0.00 C ATOM 0 H VAL A 19 7.871 -7.286 -4.941 1.00 0.00 H new ATOM 0 HA VAL A 19 8.571 -8.452 -2.520 1.00 0.00 H new ATOM 0 HB VAL A 19 9.273 -5.756 -3.664 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.298 -5.919 -2.260 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.812 -5.854 -1.283 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.656 -7.403 -1.518 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.276 -6.921 -4.519 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.632 -8.463 -3.906 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.773 -7.591 -5.198 1.00 0.00 H new ATOM 261 N MET A 20 6.937 -5.621 -2.112 1.00 0.00 N ATOM 262 CA MET A 20 6.143 -4.864 -1.160 1.00 0.00 C ATOM 263 C MET A 20 5.108 -5.758 -0.475 1.00 0.00 C ATOM 264 O MET A 20 5.188 -5.999 0.728 1.00 0.00 O ATOM 265 CB MET A 20 5.432 -3.719 -1.884 1.00 0.00 C ATOM 266 CG MET A 20 6.171 -2.396 -1.677 1.00 0.00 C ATOM 267 SD MET A 20 5.394 -1.106 -2.636 1.00 0.00 S ATOM 268 CE MET A 20 3.677 -1.517 -2.375 1.00 0.00 C ATOM 0 H MET A 20 7.050 -5.176 -3.023 1.00 0.00 H new ATOM 0 HA MET A 20 6.810 -4.463 -0.397 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.369 -3.941 -2.949 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.410 -3.630 -1.516 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.166 -2.128 -0.620 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.214 -2.503 -1.973 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.055 -0.657 -2.624 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.404 -2.359 -3.011 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.522 -1.787 -1.330 1.00 0.00 H new ATOM 278 N ILE A 21 4.158 -6.226 -1.272 1.00 0.00 N ATOM 279 CA ILE A 21 3.108 -7.088 -0.759 1.00 0.00 C ATOM 280 C ILE A 21 3.713 -8.092 0.225 1.00 0.00 C ATOM 281 O ILE A 21 3.393 -8.072 1.413 1.00 0.00 O ATOM 282 CB ILE A 21 2.340 -7.742 -1.910 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.464 -6.719 -2.636 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.531 -8.943 -1.417 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.685 -7.376 -3.777 1.00 0.00 C ATOM 0 H ILE A 21 4.094 -6.024 -2.270 1.00 0.00 H new ATOM 0 HA ILE A 21 2.372 -6.503 -0.207 1.00 0.00 H new ATOM 0 HB ILE A 21 3.064 -8.117 -2.634 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.768 -6.265 -1.930 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.087 -5.917 -3.031 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.995 -9.389 -2.255 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.204 -9.682 -0.982 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.816 -8.615 -0.662 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.070 -6.627 -4.276 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.384 -7.808 -4.493 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.045 -8.162 -3.375 1.00 0.00 H new ATOM 297 N ASN A 22 4.577 -8.945 -0.305 1.00 0.00 N ATOM 298 CA ASN A 22 5.230 -9.953 0.512 1.00 0.00 C ATOM 299 C ASN A 22 5.653 -9.330 1.843 1.00 0.00 C ATOM 300 O ASN A 22 5.426 -9.910 2.904 1.00 0.00 O ATOM 301 CB ASN A 22 6.485 -10.493 -0.178 1.00 0.00 C ATOM 302 CG ASN A 22 6.796 -11.917 0.286 1.00 0.00 C ATOM 303 OD1 ASN A 22 5.934 -12.653 0.737 1.00 0.00 O ATOM 304 ND2 ASN A 22 8.072 -12.264 0.149 1.00 0.00 N ATOM 0 H ASN A 22 4.840 -8.959 -1.290 1.00 0.00 H new ATOM 0 HA ASN A 22 4.525 -10.769 0.668 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.344 -10.482 -1.259 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.332 -9.843 0.039 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.380 -13.195 0.429 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.743 -11.599 -0.236 1.00 0.00 H new ATOM 311 N GLN A 23 6.260 -8.157 1.744 1.00 0.00 N ATOM 312 CA GLN A 23 6.716 -7.448 2.928 1.00 0.00 C ATOM 313 C GLN A 23 5.533 -7.121 3.841 1.00 0.00 C ATOM 314 O GLN A 23 5.427 -7.658 4.943 1.00 0.00 O ATOM 315 CB GLN A 23 7.482 -6.180 2.547 1.00 0.00 C ATOM 316 CG GLN A 23 8.992 -6.395 2.660 1.00 0.00 C ATOM 317 CD GLN A 23 9.506 -7.282 1.524 1.00 0.00 C ATOM 318 OE1 GLN A 23 8.812 -8.145 1.013 1.00 0.00 O ATOM 319 NE2 GLN A 23 10.758 -7.021 1.159 1.00 0.00 N ATOM 0 H GLN A 23 6.447 -7.679 0.862 1.00 0.00 H new ATOM 0 HA GLN A 23 7.401 -8.097 3.474 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.228 -5.890 1.527 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.179 -5.359 3.197 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.503 -5.433 2.634 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.227 -6.855 3.620 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.283 -6.284 1.629 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.193 -7.558 0.409 1.00 0.00 H new ATOM 328 N PHE A 24 4.672 -6.242 3.348 1.00 0.00 N ATOM 329 CA PHE A 24 3.500 -5.838 4.105 1.00 0.00 C ATOM 330 C PHE A 24 2.845 -7.041 4.786 1.00 0.00 C ATOM 331 O PHE A 24 2.486 -6.974 5.961 1.00 0.00 O ATOM 332 CB PHE A 24 2.511 -5.230 3.109 1.00 0.00 C ATOM 333 CG PHE A 24 1.498 -4.274 3.741 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.404 -4.769 4.380 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.691 -2.930 3.666 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.537 -3.882 4.967 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.751 -2.043 4.253 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.344 -2.538 4.892 1.00 0.00 C ATOM 0 H PHE A 24 4.763 -5.799 2.434 1.00 0.00 H new ATOM 0 HA PHE A 24 3.786 -5.127 4.880 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.068 -4.695 2.340 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.972 -6.036 2.610 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.251 -5.836 4.441 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.560 -2.537 3.159 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.406 -4.275 5.473 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.905 -0.976 4.193 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.059 -1.864 5.339 1.00 0.00 H new ATOM 348 N VAL A 25 2.708 -8.112 4.019 1.00 0.00 N ATOM 349 CA VAL A 25 2.102 -9.329 4.534 1.00 0.00 C ATOM 350 C VAL A 25 2.939 -9.856 5.700 1.00 0.00 C ATOM 351 O VAL A 25 2.394 -10.312 6.705 1.00 0.00 O ATOM 352 CB VAL A 25 1.938 -10.349 3.406 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.325 -11.650 3.928 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.104 -9.771 2.260 1.00 0.00 C ATOM 0 H VAL A 25 3.006 -8.163 3.045 1.00 0.00 H new ATOM 0 HA VAL A 25 1.102 -9.126 4.918 1.00 0.00 H new ATOM 0 HB VAL A 25 2.930 -10.579 3.016 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.219 -12.358 3.106 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.974 -12.077 4.693 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.345 -11.444 4.357 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.003 -10.517 1.471 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.116 -9.499 2.631 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.599 -8.886 1.861 1.00 0.00 H new ATOM 364 N LEU A 26 4.251 -9.778 5.529 1.00 0.00 N ATOM 365 CA LEU A 26 5.168 -10.242 6.555 1.00 0.00 C ATOM 366 C LEU A 26 5.143 -9.268 7.735 1.00 0.00 C ATOM 367 O LEU A 26 5.042 -9.686 8.887 1.00 0.00 O ATOM 368 CB LEU A 26 6.564 -10.460 5.967 1.00 0.00 C ATOM 369 CG LEU A 26 6.878 -11.880 5.492 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.162 -11.908 4.659 1.00 0.00 C ATOM 371 CD2 LEU A 26 6.938 -12.852 6.671 1.00 0.00 C ATOM 0 H LEU A 26 4.700 -9.400 4.695 1.00 0.00 H new ATOM 0 HA LEU A 26 4.852 -11.213 6.937 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.692 -9.780 5.125 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.301 -10.178 6.719 1.00 0.00 H new ATOM 0 HG LEU A 26 6.066 -12.211 4.844 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.363 -12.929 4.334 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.044 -11.266 3.786 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.995 -11.549 5.263 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.163 -13.854 6.305 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.717 -12.535 7.364 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.977 -12.860 7.185 1.00 0.00 H new ATOM 383 N ALA A 27 5.236 -7.988 7.406 1.00 0.00 N ATOM 384 CA ALA A 27 5.225 -6.951 8.424 1.00 0.00 C ATOM 385 C ALA A 27 4.045 -7.184 9.370 1.00 0.00 C ATOM 386 O ALA A 27 4.220 -7.225 10.587 1.00 0.00 O ATOM 387 CB ALA A 27 5.172 -5.577 7.753 1.00 0.00 C ATOM 0 H ALA A 27 5.319 -7.645 6.449 1.00 0.00 H new ATOM 0 HA ALA A 27 6.137 -6.988 9.019 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.164 -4.799 8.517 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.046 -5.450 7.115 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.268 -5.502 7.149 1.00 0.00 H new ATOM 393 N ALA A 28 2.871 -7.330 8.774 1.00 0.00 N ATOM 394 CA ALA A 28 1.662 -7.558 9.549 1.00 0.00 C ATOM 395 C ALA A 28 1.489 -9.059 9.786 1.00 0.00 C ATOM 396 O ALA A 28 1.777 -9.557 10.873 1.00 0.00 O ATOM 397 CB ALA A 28 0.466 -6.940 8.821 1.00 0.00 C ATOM 0 H ALA A 28 2.731 -7.295 7.764 1.00 0.00 H new ATOM 0 HA ALA A 28 1.734 -7.077 10.525 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.441 -7.110 9.401 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.626 -5.868 8.704 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.360 -7.401 7.839 1.00 0.00 H new ATOM 403 N GLY A 29 1.019 -9.739 8.751 1.00 0.00 N ATOM 404 CA GLY A 29 0.804 -11.174 8.833 1.00 0.00 C ATOM 405 C GLY A 29 -0.631 -11.536 8.445 1.00 0.00 C ATOM 406 O GLY A 29 -1.250 -12.393 9.073 1.00 0.00 O ATOM 0 H GLY A 29 0.781 -9.323 7.851 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.504 -11.688 8.174 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.009 -11.519 9.847 1.00 0.00 H new ATOM 410 N CYS A 30 -1.118 -10.865 7.411 1.00 0.00 N ATOM 411 CA CYS A 30 -2.469 -11.106 6.932 1.00 0.00 C ATOM 412 C CYS A 30 -2.379 -11.830 5.587 1.00 0.00 C ATOM 413 O CYS A 30 -1.285 -12.065 5.077 1.00 0.00 O ATOM 414 CB CYS A 30 -3.272 -9.808 6.829 1.00 0.00 C ATOM 415 SG CYS A 30 -4.136 -9.480 8.408 1.00 0.00 S ATOM 0 H CYS A 30 -0.602 -10.155 6.892 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.005 -11.732 7.645 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.608 -8.978 6.589 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.996 -9.882 6.017 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.735 -8.343 8.894 1.00 0.00 H new ATOM 421 N ALA A 31 -3.544 -12.162 5.051 1.00 0.00 N ATOM 422 CA ALA A 31 -3.611 -12.854 3.776 1.00 0.00 C ATOM 423 C ALA A 31 -2.866 -12.038 2.717 1.00 0.00 C ATOM 424 O ALA A 31 -3.117 -10.844 2.559 1.00 0.00 O ATOM 425 CB ALA A 31 -5.075 -13.096 3.402 1.00 0.00 C ATOM 0 H ALA A 31 -4.449 -11.964 5.477 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.126 -13.828 3.843 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.125 -13.615 2.445 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.551 -13.705 4.171 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.593 -12.140 3.324 1.00 0.00 H new ATOM 431 N ALA A 32 -1.965 -12.714 2.020 1.00 0.00 N ATOM 432 CA ALA A 32 -1.183 -12.067 0.982 1.00 0.00 C ATOM 433 C ALA A 32 -2.096 -11.168 0.145 1.00 0.00 C ATOM 434 O ALA A 32 -1.713 -10.060 -0.225 1.00 0.00 O ATOM 435 CB ALA A 32 -0.477 -13.129 0.136 1.00 0.00 C ATOM 0 H ALA A 32 -1.759 -13.704 2.154 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.412 -11.435 1.422 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.110 -12.643 -0.643 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.182 -13.721 0.771 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.220 -13.781 -0.323 1.00 0.00 H new ATOM 441 N ASP A 33 -3.288 -11.680 -0.127 1.00 0.00 N ATOM 442 CA ASP A 33 -4.259 -10.938 -0.913 1.00 0.00 C ATOM 443 C ASP A 33 -4.469 -9.559 -0.285 1.00 0.00 C ATOM 444 O ASP A 33 -4.366 -8.540 -0.967 1.00 0.00 O ATOM 445 CB ASP A 33 -5.610 -11.656 -0.940 1.00 0.00 C ATOM 446 CG ASP A 33 -6.576 -11.175 -2.023 1.00 0.00 C ATOM 447 OD1 ASP A 33 -6.183 -10.248 -2.763 1.00 0.00 O ATOM 448 OD2 ASP A 33 -7.687 -11.745 -2.087 1.00 0.00 O ATOM 0 H ASP A 33 -3.603 -12.599 0.183 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.876 -10.853 -1.930 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.435 -12.723 -1.078 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.088 -11.535 0.032 1.00 0.00 H new ATOM 453 N GLN A 34 -4.760 -9.570 1.007 1.00 0.00 N ATOM 454 CA GLN A 34 -4.986 -8.333 1.734 1.00 0.00 C ATOM 455 C GLN A 34 -3.988 -7.263 1.285 1.00 0.00 C ATOM 456 O GLN A 34 -4.384 -6.178 0.862 1.00 0.00 O ATOM 457 CB GLN A 34 -4.901 -8.561 3.245 1.00 0.00 C ATOM 458 CG GLN A 34 -6.059 -9.434 3.733 1.00 0.00 C ATOM 459 CD GLN A 34 -7.407 -8.817 3.356 1.00 0.00 C ATOM 460 OE1 GLN A 34 -7.524 -7.633 3.087 1.00 0.00 O ATOM 461 NE2 GLN A 34 -8.416 -9.684 3.351 1.00 0.00 N ATOM 0 H GLN A 34 -4.845 -10.417 1.570 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.993 -7.981 1.508 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.952 -9.038 3.492 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.920 -7.602 3.763 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -5.977 -10.430 3.298 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -5.999 -9.553 4.815 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.249 -10.662 3.586 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.357 -9.370 3.112 1.00 0.00 H new ATOM 470 N ALA A 35 -2.713 -7.607 1.391 1.00 0.00 N ATOM 471 CA ALA A 35 -1.655 -6.691 1.001 1.00 0.00 C ATOM 472 C ALA A 35 -2.060 -5.971 -0.287 1.00 0.00 C ATOM 473 O ALA A 35 -2.291 -4.763 -0.281 1.00 0.00 O ATOM 474 CB ALA A 35 -0.341 -7.460 0.851 1.00 0.00 C ATOM 0 H ALA A 35 -2.389 -8.508 1.742 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.502 -5.933 1.769 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.452 -6.772 0.558 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.083 -7.928 1.801 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.455 -8.229 0.087 1.00 0.00 H new ATOM 480 N LYS A 36 -2.133 -6.743 -1.361 1.00 0.00 N ATOM 481 CA LYS A 36 -2.505 -6.195 -2.654 1.00 0.00 C ATOM 482 C LYS A 36 -3.621 -5.165 -2.463 1.00 0.00 C ATOM 483 O LYS A 36 -3.402 -3.968 -2.642 1.00 0.00 O ATOM 484 CB LYS A 36 -2.865 -7.317 -3.629 1.00 0.00 C ATOM 485 CG LYS A 36 -2.863 -6.811 -5.073 1.00 0.00 C ATOM 486 CD LYS A 36 -2.396 -7.904 -6.037 1.00 0.00 C ATOM 487 CE LYS A 36 -3.563 -8.433 -6.872 1.00 0.00 C ATOM 488 NZ LYS A 36 -3.898 -7.482 -7.956 1.00 0.00 N ATOM 0 H LYS A 36 -1.941 -7.745 -1.362 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.660 -5.673 -3.104 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.153 -8.136 -3.526 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.848 -7.717 -3.382 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.865 -6.482 -5.348 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.209 -5.943 -5.157 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.623 -7.507 -6.696 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.946 -8.722 -5.475 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.303 -9.402 -7.298 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.433 -8.588 -6.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.692 -7.857 -8.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.166 -6.566 -7.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.071 -7.355 -8.574 1.00 0.00 H new ATOM 502 N GLN A 37 -4.792 -5.668 -2.103 1.00 0.00 N ATOM 503 CA GLN A 37 -5.942 -4.807 -1.887 1.00 0.00 C ATOM 504 C GLN A 37 -5.551 -3.606 -1.025 1.00 0.00 C ATOM 505 O GLN A 37 -5.516 -2.475 -1.508 1.00 0.00 O ATOM 506 CB GLN A 37 -7.097 -5.584 -1.252 1.00 0.00 C ATOM 507 CG GLN A 37 -7.288 -6.940 -1.937 1.00 0.00 C ATOM 508 CD GLN A 37 -8.754 -7.162 -2.315 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.663 -6.951 -1.529 1.00 0.00 O ATOM 510 NE2 GLN A 37 -8.932 -7.597 -3.559 1.00 0.00 N ATOM 0 H GLN A 37 -4.969 -6.662 -1.955 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.283 -4.440 -2.855 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.899 -5.733 -0.191 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.016 -5.002 -1.326 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.667 -6.990 -2.831 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.955 -7.737 -1.272 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.126 -7.753 -4.165 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.874 -7.775 -3.907 1.00 0.00 H new ATOM 519 N LEU A 38 -5.266 -3.891 0.237 1.00 0.00 N ATOM 520 CA LEU A 38 -4.879 -2.848 1.171 1.00 0.00 C ATOM 521 C LEU A 38 -3.956 -1.853 0.464 1.00 0.00 C ATOM 522 O LEU A 38 -4.321 -0.695 0.265 1.00 0.00 O ATOM 523 CB LEU A 38 -4.270 -3.459 2.435 1.00 0.00 C ATOM 524 CG LEU A 38 -5.210 -3.592 3.635 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.421 -4.461 3.290 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.461 -4.114 4.863 1.00 0.00 C ATOM 0 H LEU A 38 -5.295 -4.830 0.635 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.755 -2.291 1.504 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.886 -4.449 2.188 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.416 -2.851 2.733 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.587 -2.600 3.885 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.073 -4.539 4.160 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.970 -4.008 2.465 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.084 -5.456 2.999 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.152 -4.199 5.702 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.037 -5.093 4.641 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.660 -3.422 5.122 1.00 0.00 H new ATOM 538 N LEU A 39 -2.778 -2.340 0.103 1.00 0.00 N ATOM 539 CA LEU A 39 -1.800 -1.509 -0.577 1.00 0.00 C ATOM 540 C LEU A 39 -2.501 -0.691 -1.664 1.00 0.00 C ATOM 541 O LEU A 39 -2.577 0.534 -1.573 1.00 0.00 O ATOM 542 CB LEU A 39 -0.643 -2.361 -1.100 1.00 0.00 C ATOM 543 CG LEU A 39 0.510 -2.600 -0.123 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.445 -3.697 -0.635 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.258 -1.299 0.171 1.00 0.00 C ATOM 0 H LEU A 39 -2.479 -3.301 0.269 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.353 -0.800 0.120 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.040 -3.329 -1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.242 -1.884 -1.994 1.00 0.00 H new ATOM 0 HG LEU A 39 0.091 -2.950 0.820 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.255 -3.847 0.078 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.887 -4.626 -0.750 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.860 -3.401 -1.599 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.072 -1.497 0.868 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.664 -0.895 -0.756 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.571 -0.576 0.611 1.00 0.00 H new ATOM 557 N GLN A 40 -2.997 -1.400 -2.667 1.00 0.00 N ATOM 558 CA GLN A 40 -3.689 -0.755 -3.770 1.00 0.00 C ATOM 559 C GLN A 40 -4.662 0.300 -3.241 1.00 0.00 C ATOM 560 O GLN A 40 -4.541 1.480 -3.568 1.00 0.00 O ATOM 561 CB GLN A 40 -4.416 -1.785 -4.638 1.00 0.00 C ATOM 562 CG GLN A 40 -4.148 -1.535 -6.124 1.00 0.00 C ATOM 563 CD GLN A 40 -5.297 -2.066 -6.984 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.325 -2.501 -6.493 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.064 -2.008 -8.292 1.00 0.00 N ATOM 0 H GLN A 40 -2.933 -2.415 -2.739 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.949 -0.257 -4.397 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.088 -2.789 -4.369 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.488 -1.737 -4.445 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.021 -0.467 -6.300 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.216 -2.019 -6.416 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.181 -1.632 -8.636 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.769 -2.340 -8.951 1.00 0.00 H new ATOM 574 N ALA A 41 -5.604 -0.161 -2.432 1.00 0.00 N ATOM 575 CA ALA A 41 -6.597 0.728 -1.854 1.00 0.00 C ATOM 576 C ALA A 41 -5.889 1.893 -1.159 1.00 0.00 C ATOM 577 O ALA A 41 -6.474 2.960 -0.976 1.00 0.00 O ATOM 578 CB ALA A 41 -7.496 -0.060 -0.901 1.00 0.00 C ATOM 0 H ALA A 41 -5.701 -1.140 -2.163 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.236 1.147 -2.632 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.241 0.608 -0.468 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.998 -0.857 -1.450 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.891 -0.494 -0.105 1.00 0.00 H new ATOM 584 N ALA A 42 -4.640 1.649 -0.791 1.00 0.00 N ATOM 585 CA ALA A 42 -3.846 2.664 -0.119 1.00 0.00 C ATOM 586 C ALA A 42 -2.855 3.271 -1.115 1.00 0.00 C ATOM 587 O ALA A 42 -1.786 3.740 -0.725 1.00 0.00 O ATOM 588 CB ALA A 42 -3.148 2.047 1.095 1.00 0.00 C ATOM 0 H ALA A 42 -4.158 0.763 -0.945 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.483 3.470 0.246 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.553 2.809 1.598 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.896 1.656 1.785 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.498 1.236 0.767 1.00 0.00 H new ATOM 594 N HIS A 43 -3.245 3.244 -2.381 1.00 0.00 N ATOM 595 CA HIS A 43 -2.404 3.785 -3.435 1.00 0.00 C ATOM 596 C HIS A 43 -1.014 3.151 -3.360 1.00 0.00 C ATOM 597 O HIS A 43 -0.036 3.733 -3.826 1.00 0.00 O ATOM 598 CB HIS A 43 -2.363 5.313 -3.366 1.00 0.00 C ATOM 599 CG HIS A 43 -3.453 5.919 -2.514 1.00 0.00 C ATOM 600 ND1 HIS A 43 -4.741 5.415 -2.475 1.00 0.00 N ATOM 601 CD2 HIS A 43 -3.433 6.991 -1.671 1.00 0.00 C ATOM 602 CE1 HIS A 43 -5.456 6.157 -1.643 1.00 0.00 C ATOM 603 NE2 HIS A 43 -4.644 7.134 -1.146 1.00 0.00 N ATOM 0 H HIS A 43 -4.132 2.856 -2.701 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.827 3.534 -4.408 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.395 5.623 -2.973 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -2.440 5.714 -4.376 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -2.577 7.617 -1.465 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -6.499 6.014 -1.401 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -4.922 7.856 -0.481 1.00 0.00 H new ATOM 611 N TRP A 44 -0.971 1.966 -2.769 1.00 0.00 N ATOM 612 CA TRP A 44 0.283 1.246 -2.627 1.00 0.00 C ATOM 613 C TRP A 44 1.155 2.008 -1.628 1.00 0.00 C ATOM 614 O TRP A 44 2.382 1.941 -1.691 1.00 0.00 O ATOM 615 CB TRP A 44 0.960 1.051 -3.985 1.00 0.00 C ATOM 616 CG TRP A 44 0.130 0.243 -4.984 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.884 0.670 -5.750 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.284 -1.157 -5.298 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.392 -0.348 -6.530 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.660 -1.494 -6.247 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.190 -2.107 -4.796 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.788 -2.784 -6.775 1.00 0.00 C ATOM 623 CZ3 TRP A 44 1.049 -3.392 -5.334 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.105 -3.747 -6.290 1.00 0.00 C ATOM 0 H TRP A 44 -1.784 1.487 -2.383 1.00 0.00 H new ATOM 0 HA TRP A 44 0.109 0.241 -2.242 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.176 2.029 -4.415 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.916 0.550 -3.834 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.256 1.684 -5.756 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.164 -0.273 -7.193 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.936 -1.865 -4.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.536 -3.024 -7.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.721 -4.161 -4.981 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.060 -4.762 -6.657 1.00 0.00 H new ATOM 635 N GLN A 45 0.488 2.716 -0.728 1.00 0.00 N ATOM 636 CA GLN A 45 1.188 3.490 0.283 1.00 0.00 C ATOM 637 C GLN A 45 1.448 2.632 1.523 1.00 0.00 C ATOM 638 O GLN A 45 0.785 2.797 2.546 1.00 0.00 O ATOM 639 CB GLN A 45 0.404 4.754 0.645 1.00 0.00 C ATOM 640 CG GLN A 45 0.320 5.708 -0.548 1.00 0.00 C ATOM 641 CD GLN A 45 1.690 5.883 -1.207 1.00 0.00 C ATOM 642 OE1 GLN A 45 1.970 4.963 -2.126 1.00 0.00 O flip ATOM 643 NE2 GLN A 45 2.442 6.793 -0.901 1.00 0.00 N flip ATOM 0 H GLN A 45 -0.529 2.770 -0.678 1.00 0.00 H new ATOM 0 HA GLN A 45 2.149 3.802 -0.126 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.601 4.483 0.970 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.885 5.257 1.484 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.392 5.322 -1.278 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.055 6.677 -0.218 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.164 7.466 -0.186 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.349 6.881 -1.360 1.00 0.00 H new ATOM 652 N PHE A 46 2.414 1.736 1.391 1.00 0.00 N ATOM 653 CA PHE A 46 2.770 0.852 2.487 1.00 0.00 C ATOM 654 C PHE A 46 2.621 1.562 3.834 1.00 0.00 C ATOM 655 O PHE A 46 1.803 1.164 4.663 1.00 0.00 O ATOM 656 CB PHE A 46 4.237 0.462 2.290 1.00 0.00 C ATOM 657 CG PHE A 46 4.622 -0.864 2.949 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.246 -1.122 4.230 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.341 -1.785 2.253 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.604 -2.352 4.841 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.699 -3.016 2.865 1.00 0.00 C ATOM 662 CZ PHE A 46 5.323 -3.273 4.146 1.00 0.00 C ATOM 0 H PHE A 46 2.962 1.603 0.541 1.00 0.00 H new ATOM 0 HA PHE A 46 2.114 -0.019 2.490 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.445 0.399 1.222 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.870 1.253 2.692 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.675 -0.391 4.783 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.640 -1.581 1.235 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.305 -2.556 5.858 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.270 -3.748 2.313 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.595 -4.209 4.611 1.00 0.00 H new ATOM 672 N GLU A 47 3.424 2.600 4.012 1.00 0.00 N ATOM 673 CA GLU A 47 3.391 3.369 5.244 1.00 0.00 C ATOM 674 C GLU A 47 1.947 3.562 5.712 1.00 0.00 C ATOM 675 O GLU A 47 1.542 3.007 6.732 1.00 0.00 O ATOM 676 CB GLU A 47 4.095 4.717 5.069 1.00 0.00 C ATOM 677 CG GLU A 47 5.610 4.534 4.959 1.00 0.00 C ATOM 678 CD GLU A 47 6.225 5.589 4.038 1.00 0.00 C ATOM 679 OE1 GLU A 47 5.845 6.770 4.195 1.00 0.00 O ATOM 680 OE2 GLU A 47 7.060 5.192 3.197 1.00 0.00 O ATOM 0 H GLU A 47 4.102 2.927 3.323 1.00 0.00 H new ATOM 0 HA GLU A 47 3.929 2.812 6.011 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.719 5.214 4.175 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.864 5.365 5.915 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.061 4.603 5.949 1.00 0.00 H new ATOM 0 HG3 GLU A 47 5.833 3.538 4.576 1.00 0.00 H new ATOM 687 N THR A 48 1.210 4.350 4.943 1.00 0.00 N ATOM 688 CA THR A 48 -0.180 4.623 5.266 1.00 0.00 C ATOM 689 C THR A 48 -0.961 3.315 5.408 1.00 0.00 C ATOM 690 O THR A 48 -1.550 3.050 6.455 1.00 0.00 O ATOM 691 CB THR A 48 -0.742 5.552 4.188 1.00 0.00 C ATOM 692 OG1 THR A 48 -0.009 6.762 4.356 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.193 5.954 4.460 1.00 0.00 C ATOM 0 H THR A 48 1.549 4.808 4.097 1.00 0.00 H new ATOM 0 HA THR A 48 -0.271 5.126 6.229 1.00 0.00 H new ATOM 0 HB THR A 48 -0.677 5.062 3.217 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.309 7.421 3.695 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.543 6.613 3.666 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.818 5.061 4.493 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.253 6.474 5.416 1.00 0.00 H new ATOM 701 N ALA A 49 -0.940 2.531 4.340 1.00 0.00 N ATOM 702 CA ALA A 49 -1.638 1.257 4.333 1.00 0.00 C ATOM 703 C ALA A 49 -1.411 0.548 5.669 1.00 0.00 C ATOM 704 O ALA A 49 -2.365 0.226 6.376 1.00 0.00 O ATOM 705 CB ALA A 49 -1.165 0.422 3.142 1.00 0.00 C ATOM 0 H ALA A 49 -0.450 2.754 3.473 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.711 1.409 4.219 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.689 -0.534 3.137 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.376 0.957 2.216 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.092 0.247 3.223 1.00 0.00 H new ATOM 711 N LEU A 50 -0.141 0.325 5.976 1.00 0.00 N ATOM 712 CA LEU A 50 0.224 -0.340 7.215 1.00 0.00 C ATOM 713 C LEU A 50 -0.324 0.459 8.399 1.00 0.00 C ATOM 714 O LEU A 50 -1.044 -0.081 9.237 1.00 0.00 O ATOM 715 CB LEU A 50 1.735 -0.569 7.275 1.00 0.00 C ATOM 716 CG LEU A 50 2.196 -1.811 8.042 1.00 0.00 C ATOM 717 CD1 LEU A 50 1.804 -3.090 7.301 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.697 -1.751 8.331 1.00 0.00 C ATOM 0 H LEU A 50 0.648 0.593 5.388 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.228 -1.331 7.262 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.113 -0.635 6.255 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.197 0.307 7.730 1.00 0.00 H new ATOM 0 HG LEU A 50 1.684 -1.828 9.004 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.143 -3.957 7.867 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.720 -3.129 7.192 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.269 -3.096 6.315 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.998 -2.645 8.877 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.247 -1.697 7.391 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.917 -0.868 8.931 1.00 0.00 H new ATOM 730 N SER A 51 0.037 1.734 8.429 1.00 0.00 N ATOM 731 CA SER A 51 -0.410 2.613 9.496 1.00 0.00 C ATOM 732 C SER A 51 -1.910 2.426 9.735 1.00 0.00 C ATOM 733 O SER A 51 -2.347 2.286 10.876 1.00 0.00 O ATOM 734 CB SER A 51 -0.103 4.076 9.169 1.00 0.00 C ATOM 735 OG SER A 51 0.298 4.808 10.323 1.00 0.00 O ATOM 0 H SER A 51 0.634 2.179 7.732 1.00 0.00 H new ATOM 0 HA SER A 51 0.131 2.350 10.405 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.686 4.122 8.418 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.986 4.543 8.732 1.00 0.00 H new ATOM 0 HG SER A 51 0.487 5.736 10.072 1.00 0.00 H new ATOM 741 N THR A 52 -2.656 2.429 8.640 1.00 0.00 N ATOM 742 CA THR A 52 -4.097 2.262 8.716 1.00 0.00 C ATOM 743 C THR A 52 -4.446 0.847 9.183 1.00 0.00 C ATOM 744 O THR A 52 -4.974 0.664 10.278 1.00 0.00 O ATOM 745 CB THR A 52 -4.687 2.613 7.348 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.585 4.032 7.280 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.191 2.343 7.273 1.00 0.00 C ATOM 0 H THR A 52 -2.289 2.544 7.695 1.00 0.00 H new ATOM 0 HA THR A 52 -4.534 2.932 9.456 1.00 0.00 H new ATOM 0 HB THR A 52 -4.176 2.040 6.574 1.00 0.00 H new ATOM 0 HG1 THR A 52 -4.944 4.345 6.423 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.559 2.609 6.282 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.381 1.286 7.459 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.706 2.942 8.024 1.00 0.00 H new ATOM 755 N PHE A 53 -4.135 -0.117 8.329 1.00 0.00 N ATOM 756 CA PHE A 53 -4.409 -1.510 8.641 1.00 0.00 C ATOM 757 C PHE A 53 -4.161 -1.799 10.122 1.00 0.00 C ATOM 758 O PHE A 53 -4.972 -2.455 10.774 1.00 0.00 O ATOM 759 CB PHE A 53 -3.447 -2.353 7.801 1.00 0.00 C ATOM 760 CG PHE A 53 -3.149 -3.732 8.394 1.00 0.00 C ATOM 761 CD1 PHE A 53 -4.030 -4.753 8.218 1.00 0.00 C ATOM 762 CD2 PHE A 53 -2.002 -3.936 9.097 1.00 0.00 C ATOM 763 CE1 PHE A 53 -3.753 -6.032 8.768 1.00 0.00 C ATOM 764 CE2 PHE A 53 -1.725 -5.215 9.647 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.606 -6.236 9.471 1.00 0.00 C ATOM 0 H PHE A 53 -3.696 0.039 7.422 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.451 -1.743 8.423 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.868 -2.481 6.804 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.510 -1.809 7.684 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.940 -4.591 7.660 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.303 -3.125 9.237 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -4.452 -6.843 8.628 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.815 -5.377 10.205 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.395 -7.209 9.889 1.00 0.00 H new ATOM 775 N PHE A 54 -3.038 -1.295 10.611 1.00 0.00 N ATOM 776 CA PHE A 54 -2.674 -1.490 12.004 1.00 0.00 C ATOM 777 C PHE A 54 -3.707 -0.854 12.936 1.00 0.00 C ATOM 778 O PHE A 54 -4.259 -1.524 13.807 1.00 0.00 O ATOM 779 CB PHE A 54 -1.323 -0.803 12.214 1.00 0.00 C ATOM 780 CG PHE A 54 -0.128 -1.759 12.189 1.00 0.00 C ATOM 781 CD1 PHE A 54 -0.091 -2.824 13.033 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.897 -1.543 11.321 1.00 0.00 C ATOM 783 CE1 PHE A 54 1.018 -3.711 13.009 1.00 0.00 C ATOM 784 CE2 PHE A 54 2.006 -2.430 11.297 1.00 0.00 C ATOM 785 CZ PHE A 54 2.043 -3.495 12.142 1.00 0.00 C ATOM 0 H PHE A 54 -2.368 -0.752 10.067 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.628 -2.555 12.230 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.187 -0.047 11.440 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.337 -0.281 13.171 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.905 -2.996 13.722 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.867 -0.697 10.650 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.047 -4.557 13.679 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.820 -2.259 10.608 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.887 -4.169 12.124 1.00 0.00 H new