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= -0.828 X(o=-2.4,f=-2.7) USER MOD Set 1.2: A 45 GLN : amide:sc= -1.53 X(o=-2.4,f=-1.9) USER MOD Single : A 17 HIS : no HE2:sc= -10.4! C(o=-10!,f=-12!) USER MOD Single : A 18 GLN : amide:sc= -0.0118 K(o=-0.012,f=-2.9!) USER MOD Single : A 20 MET CE :methyl 159:sc= -2 (180deg=-3.9!) USER MOD Single : A 22 ASN : amide:sc= -0.0716 K(o=-0.072,f=-1.8!) USER MOD Single : A 23 GLN : amide:sc= -2.27 X(o=-2.3,f=-2.2) USER MOD Single : A 30 CYS SG : rot 133:sc= 0.203 USER MOD Single : A 34 GLN : amide:sc= -0.473 X(o=-0.47,f=-0.47) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.247 K(o=-0.25,f=-3!) USER MOD Single : A 40 GLN : amide:sc= -0.0219 X(o=-0.022,f=0) 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 78:sc= 0.00727 USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 14 7.148 -4.342 -11.336 1.00 0.00 N ATOM 154 CA GLU A 14 6.362 -5.439 -10.798 1.00 0.00 C ATOM 155 C GLU A 14 7.039 -6.018 -9.554 1.00 0.00 C ATOM 156 O GLU A 14 6.426 -6.097 -8.490 1.00 0.00 O ATOM 157 CB GLU A 14 6.138 -6.522 -11.855 1.00 0.00 C ATOM 158 CG GLU A 14 4.670 -6.576 -12.283 1.00 0.00 C ATOM 159 CD GLU A 14 4.337 -7.922 -12.931 1.00 0.00 C ATOM 160 OE1 GLU A 14 4.800 -8.132 -14.072 1.00 0.00 O ATOM 161 OE2 GLU A 14 3.626 -8.710 -12.269 1.00 0.00 O ATOM 0 HA GLU A 14 5.385 -5.052 -10.508 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.766 -6.323 -12.723 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.440 -7.491 -11.458 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.029 -6.417 -11.416 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.462 -5.769 -12.985 1.00 0.00 H new ATOM 168 N LEU A 15 8.292 -6.408 -9.730 1.00 0.00 N ATOM 169 CA LEU A 15 9.059 -6.978 -8.634 1.00 0.00 C ATOM 170 C LEU A 15 8.763 -6.199 -7.351 1.00 0.00 C ATOM 171 O LEU A 15 8.306 -6.773 -6.364 1.00 0.00 O ATOM 172 CB LEU A 15 10.546 -7.031 -8.992 1.00 0.00 C ATOM 173 CG LEU A 15 11.159 -8.428 -9.103 1.00 0.00 C ATOM 174 CD1 LEU A 15 10.466 -9.246 -10.195 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.671 -8.348 -9.320 1.00 0.00 C ATOM 0 H LEU A 15 8.796 -6.341 -10.614 1.00 0.00 H new ATOM 0 HA LEU A 15 8.760 -8.011 -8.456 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.689 -6.516 -9.942 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.101 -6.471 -8.239 1.00 0.00 H new ATOM 0 HG LEU A 15 10.996 -8.948 -8.159 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.921 -10.235 -10.253 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.407 -9.347 -9.957 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.576 -8.739 -11.154 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.082 -9.355 -9.395 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.878 -7.802 -10.240 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.132 -7.830 -8.479 1.00 0.00 H new ATOM 187 N ARG A 16 9.035 -4.903 -7.407 1.00 0.00 N ATOM 188 CA ARG A 16 8.803 -4.040 -6.261 1.00 0.00 C ATOM 189 C ARG A 16 7.453 -4.363 -5.618 1.00 0.00 C ATOM 190 O ARG A 16 7.389 -4.699 -4.436 1.00 0.00 O ATOM 191 CB ARG A 16 8.826 -2.566 -6.669 1.00 0.00 C ATOM 192 CG ARG A 16 9.064 -1.665 -5.456 1.00 0.00 C ATOM 193 CD ARG A 16 7.758 -1.405 -4.701 1.00 0.00 C ATOM 194 NE ARG A 16 7.606 0.043 -4.437 1.00 0.00 N ATOM 195 CZ ARG A 16 7.084 0.915 -5.311 1.00 0.00 C ATOM 196 NH1 ARG A 16 6.662 0.491 -6.510 1.00 0.00 N ATOM 197 NH2 ARG A 16 6.984 2.211 -4.985 1.00 0.00 N ATOM 0 H ARG A 16 9.414 -4.430 -8.228 1.00 0.00 H new ATOM 0 HA ARG A 16 9.603 -4.219 -5.543 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.610 -2.402 -7.408 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.881 -2.301 -7.143 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.788 -2.132 -4.788 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.495 -0.718 -5.781 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.912 -1.767 -5.285 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.756 -1.957 -3.761 1.00 0.00 H new ATOM 0 HE ARG A 16 7.918 0.400 -3.534 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.738 -0.496 -6.758 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.265 1.155 -7.175 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.305 2.533 -4.072 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.587 2.875 -5.650 1.00 0.00 H new ATOM 211 N HIS A 17 6.407 -4.250 -6.423 1.00 0.00 N ATOM 212 CA HIS A 17 5.063 -4.526 -5.947 1.00 0.00 C ATOM 213 C HIS A 17 5.051 -5.852 -5.184 1.00 0.00 C ATOM 214 O HIS A 17 4.778 -5.880 -3.985 1.00 0.00 O ATOM 215 CB HIS A 17 4.061 -4.498 -7.103 1.00 0.00 C ATOM 216 CG HIS A 17 2.968 -5.535 -6.994 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.399 -6.143 -8.099 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.348 -6.065 -5.900 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.478 -6.998 -7.678 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.448 -6.947 -6.315 1.00 0.00 N ATOM 0 H HIS A 17 6.463 -3.971 -7.402 1.00 0.00 H new ATOM 0 HA HIS A 17 4.751 -3.745 -5.254 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.606 -3.509 -7.152 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.598 -4.648 -8.040 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.646 -5.964 -9.072 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.555 -5.810 -4.871 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.860 -7.625 -8.304 1.00 0.00 H new ATOM 228 N GLN A 18 5.350 -6.919 -5.910 1.00 0.00 N ATOM 229 CA GLN A 18 5.377 -8.245 -5.316 1.00 0.00 C ATOM 230 C GLN A 18 6.105 -8.210 -3.971 1.00 0.00 C ATOM 231 O GLN A 18 5.549 -8.610 -2.950 1.00 0.00 O ATOM 232 CB GLN A 18 6.024 -9.257 -6.264 1.00 0.00 C ATOM 233 CG GLN A 18 5.055 -10.393 -6.598 1.00 0.00 C ATOM 234 CD GLN A 18 5.096 -11.483 -5.526 1.00 0.00 C ATOM 235 OE1 GLN A 18 5.637 -11.307 -4.446 1.00 0.00 O ATOM 236 NE2 GLN A 18 4.497 -12.615 -5.882 1.00 0.00 N ATOM 0 H GLN A 18 5.576 -6.892 -6.904 1.00 0.00 H new ATOM 0 HA GLN A 18 4.350 -8.565 -5.142 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.332 -8.756 -7.181 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.925 -9.665 -5.806 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.042 -9.999 -6.682 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.312 -10.821 -7.567 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.064 -12.695 -6.802 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.471 -13.403 -5.235 1.00 0.00 H new ATOM 245 N VAL A 19 7.338 -7.726 -4.015 1.00 0.00 N ATOM 246 CA VAL A 19 8.148 -7.633 -2.812 1.00 0.00 C ATOM 247 C VAL A 19 7.357 -6.904 -1.724 1.00 0.00 C ATOM 248 O VAL A 19 7.241 -7.394 -0.602 1.00 0.00 O ATOM 249 CB VAL A 19 9.484 -6.960 -3.132 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.294 -6.715 -1.857 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.286 -7.785 -4.141 1.00 0.00 C ATOM 0 H VAL A 19 7.795 -7.394 -4.864 1.00 0.00 H new ATOM 0 HA VAL A 19 8.383 -8.627 -2.432 1.00 0.00 H new ATOM 0 HB VAL A 19 9.271 -5.992 -3.585 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.239 -6.236 -2.113 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.729 -6.068 -1.186 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.492 -7.666 -1.363 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.231 -7.284 -4.351 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.483 -8.774 -3.727 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.715 -7.885 -5.064 1.00 0.00 H new ATOM 261 N MET A 20 6.833 -5.745 -2.095 1.00 0.00 N ATOM 262 CA MET A 20 6.056 -4.944 -1.165 1.00 0.00 C ATOM 263 C MET A 20 4.978 -5.788 -0.481 1.00 0.00 C ATOM 264 O MET A 20 5.034 -6.012 0.727 1.00 0.00 O ATOM 265 CB MET A 20 5.397 -3.785 -1.916 1.00 0.00 C ATOM 266 CG MET A 20 6.167 -2.481 -1.698 1.00 0.00 C ATOM 267 SD MET A 20 5.468 -1.183 -2.704 1.00 0.00 S ATOM 268 CE MET A 20 3.731 -1.453 -2.395 1.00 0.00 C ATOM 0 H MET A 20 6.931 -5.342 -3.027 1.00 0.00 H new ATOM 0 HA MET A 20 6.728 -4.557 -0.399 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.356 -4.014 -2.981 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.368 -3.665 -1.576 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.128 -2.198 -0.646 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.218 -2.623 -1.951 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.175 -0.544 -2.624 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.371 -2.266 -3.025 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.584 -1.714 -1.347 1.00 0.00 H new ATOM 278 N ILE A 21 4.023 -6.233 -1.284 1.00 0.00 N ATOM 279 CA ILE A 21 2.934 -7.048 -0.771 1.00 0.00 C ATOM 280 C ILE A 21 3.484 -8.039 0.256 1.00 0.00 C ATOM 281 O ILE A 21 3.028 -8.072 1.398 1.00 0.00 O ATOM 282 CB ILE A 21 2.175 -7.712 -1.921 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.240 -6.715 -2.609 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.429 -8.958 -1.439 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.498 -7.374 -3.774 1.00 0.00 C ATOM 0 H ILE A 21 3.980 -6.045 -2.286 1.00 0.00 H new ATOM 0 HA ILE A 21 2.203 -6.426 -0.254 1.00 0.00 H new ATOM 0 HB ILE A 21 2.901 -8.039 -2.665 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.521 -6.328 -1.887 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.815 -5.864 -2.974 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.898 -9.411 -2.276 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.142 -9.674 -1.032 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.715 -8.678 -0.665 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.160 -6.644 -4.246 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.219 -7.738 -4.505 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.095 -8.209 -3.402 1.00 0.00 H new ATOM 297 N ASN A 22 4.457 -8.822 -0.186 1.00 0.00 N ATOM 298 CA ASN A 22 5.074 -9.811 0.680 1.00 0.00 C ATOM 299 C ASN A 22 5.518 -9.138 1.981 1.00 0.00 C ATOM 300 O ASN A 22 5.144 -9.574 3.068 1.00 0.00 O ATOM 301 CB ASN A 22 6.310 -10.426 0.021 1.00 0.00 C ATOM 302 CG ASN A 22 6.667 -11.766 0.668 1.00 0.00 C ATOM 303 OD1 ASN A 22 6.586 -11.945 1.872 1.00 0.00 O ATOM 304 ND2 ASN A 22 7.065 -12.695 -0.197 1.00 0.00 N ATOM 0 H ASN A 22 4.833 -8.791 -1.134 1.00 0.00 H new ATOM 0 HA ASN A 22 4.341 -10.594 0.873 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.125 -10.570 -1.044 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.152 -9.740 0.108 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.325 -13.624 0.136 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.110 -12.479 -1.193 1.00 0.00 H new ATOM 311 N GLN A 23 6.308 -8.086 1.826 1.00 0.00 N ATOM 312 CA GLN A 23 6.807 -7.349 2.974 1.00 0.00 C ATOM 313 C GLN A 23 5.656 -7.002 3.921 1.00 0.00 C ATOM 314 O GLN A 23 5.590 -7.515 5.037 1.00 0.00 O ATOM 315 CB GLN A 23 7.554 -6.088 2.534 1.00 0.00 C ATOM 316 CG GLN A 23 9.061 -6.241 2.749 1.00 0.00 C ATOM 317 CD GLN A 23 9.695 -7.060 1.623 1.00 0.00 C ATOM 318 OE1 GLN A 23 9.269 -8.158 1.302 1.00 0.00 O ATOM 319 NE2 GLN A 23 10.734 -6.468 1.042 1.00 0.00 N ATOM 0 H GLN A 23 6.615 -7.726 0.922 1.00 0.00 H new ATOM 0 HA GLN A 23 7.515 -7.982 3.509 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.351 -5.889 1.482 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.188 -5.229 3.097 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.527 -5.257 2.795 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.248 -6.727 3.707 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.040 -5.548 1.359 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.226 -6.934 0.279 1.00 0.00 H new ATOM 328 N PHE A 24 4.779 -6.132 3.442 1.00 0.00 N ATOM 329 CA PHE A 24 3.635 -5.711 4.232 1.00 0.00 C ATOM 330 C PHE A 24 3.000 -6.900 4.956 1.00 0.00 C ATOM 331 O PHE A 24 2.764 -6.843 6.162 1.00 0.00 O ATOM 332 CB PHE A 24 2.614 -5.116 3.260 1.00 0.00 C ATOM 333 CG PHE A 24 1.404 -4.476 3.943 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.509 -5.253 4.609 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.224 -3.129 3.884 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.614 -4.659 5.243 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.101 -2.535 4.517 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.795 -3.312 5.184 1.00 0.00 C ATOM 0 H PHE A 24 4.838 -5.707 2.517 1.00 0.00 H new ATOM 0 HA PHE A 24 3.949 -4.988 4.985 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.109 -4.366 2.643 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.266 -5.901 2.589 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.652 -6.322 4.656 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.935 -2.512 3.356 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.325 -5.277 5.772 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.042 -1.466 4.469 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.649 -2.860 5.666 1.00 0.00 H new ATOM 348 N VAL A 25 2.742 -7.949 4.189 1.00 0.00 N ATOM 349 CA VAL A 25 2.139 -9.150 4.742 1.00 0.00 C ATOM 350 C VAL A 25 3.025 -9.689 5.866 1.00 0.00 C ATOM 351 O VAL A 25 2.522 -10.178 6.877 1.00 0.00 O ATOM 352 CB VAL A 25 1.895 -10.172 3.630 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.287 -11.459 4.192 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.012 -9.584 2.528 1.00 0.00 C ATOM 0 H VAL A 25 2.939 -7.992 3.189 1.00 0.00 H new ATOM 0 HA VAL A 25 1.165 -8.924 5.176 1.00 0.00 H new ATOM 0 HB VAL A 25 2.859 -10.422 3.188 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.124 -12.169 3.381 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.968 -11.894 4.923 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.335 -11.232 4.673 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.854 -10.331 1.750 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.051 -9.291 2.950 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.501 -8.710 2.098 1.00 0.00 H new ATOM 364 N LEU A 26 4.328 -9.580 5.653 1.00 0.00 N ATOM 365 CA LEU A 26 5.289 -10.051 6.636 1.00 0.00 C ATOM 366 C LEU A 26 5.307 -9.089 7.826 1.00 0.00 C ATOM 367 O LEU A 26 5.153 -9.511 8.972 1.00 0.00 O ATOM 368 CB LEU A 26 6.660 -10.255 5.990 1.00 0.00 C ATOM 369 CG LEU A 26 6.951 -11.662 5.463 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.186 -11.666 4.561 1.00 0.00 C ATOM 371 CD2 LEU A 26 7.078 -12.663 6.614 1.00 0.00 C ATOM 0 H LEU A 26 4.741 -9.172 4.814 1.00 0.00 H new ATOM 0 HA LEU A 26 4.995 -11.028 7.019 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.758 -9.551 5.163 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.426 -9.997 6.721 1.00 0.00 H new ATOM 0 HG LEU A 26 6.106 -11.979 4.852 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.370 -12.678 4.200 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.019 -11.003 3.712 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.051 -11.320 5.127 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.285 -13.655 6.212 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.893 -12.360 7.271 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.146 -12.687 7.179 1.00 0.00 H new ATOM 383 N ALA A 27 5.496 -7.816 7.514 1.00 0.00 N ATOM 384 CA ALA A 27 5.537 -6.791 8.543 1.00 0.00 C ATOM 385 C ALA A 27 4.407 -7.036 9.546 1.00 0.00 C ATOM 386 O ALA A 27 4.656 -7.211 10.737 1.00 0.00 O ATOM 387 CB ALA A 27 5.448 -5.409 7.892 1.00 0.00 C ATOM 0 H ALA A 27 5.623 -7.470 6.563 1.00 0.00 H new ATOM 0 HA ALA A 27 6.479 -6.834 9.090 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.479 -4.640 8.664 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.288 -5.273 7.211 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.514 -5.328 7.336 1.00 0.00 H new ATOM 393 N ALA A 28 3.188 -7.042 9.026 1.00 0.00 N ATOM 394 CA ALA A 28 2.019 -7.263 9.860 1.00 0.00 C ATOM 395 C ALA A 28 1.896 -8.755 10.172 1.00 0.00 C ATOM 396 O ALA A 28 2.117 -9.176 11.307 1.00 0.00 O ATOM 397 CB ALA A 28 0.778 -6.709 9.157 1.00 0.00 C ATOM 0 H ALA A 28 2.985 -6.897 8.037 1.00 0.00 H new ATOM 0 HA ALA A 28 2.118 -6.735 10.809 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.099 -6.875 9.783 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.904 -5.640 8.985 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.644 -7.217 8.202 1.00 0.00 H new ATOM 403 N GLY A 29 1.544 -9.515 9.146 1.00 0.00 N ATOM 404 CA GLY A 29 1.388 -10.952 9.296 1.00 0.00 C ATOM 405 C GLY A 29 -0.042 -11.386 8.970 1.00 0.00 C ATOM 406 O GLY A 29 -0.598 -12.257 9.637 1.00 0.00 O ATOM 0 H GLY A 29 1.362 -9.163 8.206 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.087 -11.468 8.638 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.637 -11.244 10.316 1.00 0.00 H new ATOM 410 N CYS A 30 -0.598 -10.758 7.944 1.00 0.00 N ATOM 411 CA CYS A 30 -1.953 -11.068 7.522 1.00 0.00 C ATOM 412 C CYS A 30 -1.883 -11.777 6.168 1.00 0.00 C ATOM 413 O CYS A 30 -0.799 -12.109 5.692 1.00 0.00 O ATOM 414 CB CYS A 30 -2.829 -9.815 7.465 1.00 0.00 C ATOM 415 SG CYS A 30 -3.874 -9.713 8.964 1.00 0.00 S ATOM 0 H CYS A 30 -0.134 -10.036 7.393 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.423 -11.726 8.253 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.202 -8.926 7.387 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.457 -9.841 6.575 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.816 -8.510 9.452 1.00 0.00 H new ATOM 421 N ALA A 31 -3.054 -11.988 5.585 1.00 0.00 N ATOM 422 CA ALA A 31 -3.140 -12.652 4.295 1.00 0.00 C ATOM 423 C ALA A 31 -2.254 -11.916 3.288 1.00 0.00 C ATOM 424 O ALA A 31 -1.833 -10.787 3.535 1.00 0.00 O ATOM 425 CB ALA A 31 -4.602 -12.714 3.849 1.00 0.00 C ATOM 0 H ALA A 31 -3.952 -11.711 5.982 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.777 -13.677 4.366 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.666 -13.212 2.882 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.183 -13.272 4.584 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.000 -11.703 3.764 1.00 0.00 H new ATOM 431 N ALA A 32 -1.997 -12.586 2.174 1.00 0.00 N ATOM 432 CA ALA A 32 -1.169 -12.010 1.129 1.00 0.00 C ATOM 433 C ALA A 32 -2.033 -11.123 0.230 1.00 0.00 C ATOM 434 O ALA A 32 -1.743 -9.940 0.056 1.00 0.00 O ATOM 435 CB ALA A 32 -0.476 -13.130 0.350 1.00 0.00 C ATOM 0 H ALA A 32 -2.348 -13.522 1.973 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.389 -11.382 1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.145 -12.697 -0.434 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.148 -13.712 1.028 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.227 -13.779 -0.099 1.00 0.00 H new ATOM 441 N ASP A 33 -3.077 -11.729 -0.317 1.00 0.00 N ATOM 442 CA ASP A 33 -3.985 -11.009 -1.194 1.00 0.00 C ATOM 443 C ASP A 33 -4.358 -9.672 -0.548 1.00 0.00 C ATOM 444 O ASP A 33 -4.410 -8.646 -1.224 1.00 0.00 O ATOM 445 CB ASP A 33 -5.274 -11.800 -1.421 1.00 0.00 C ATOM 446 CG ASP A 33 -5.330 -12.582 -2.734 1.00 0.00 C ATOM 447 OD1 ASP A 33 -4.750 -12.078 -3.720 1.00 0.00 O ATOM 448 OD2 ASP A 33 -5.952 -13.667 -2.723 1.00 0.00 O ATOM 0 H ASP A 33 -3.314 -12.710 -0.170 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.482 -10.857 -2.149 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.404 -12.498 -0.594 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.117 -11.109 -1.391 1.00 0.00 H new ATOM 453 N GLN A 34 -4.607 -9.729 0.752 1.00 0.00 N ATOM 454 CA GLN A 34 -4.974 -8.536 1.496 1.00 0.00 C ATOM 455 C GLN A 34 -4.034 -7.381 1.143 1.00 0.00 C ATOM 456 O GLN A 34 -4.486 -6.311 0.735 1.00 0.00 O ATOM 457 CB GLN A 34 -4.969 -8.806 3.002 1.00 0.00 C ATOM 458 CG GLN A 34 -6.236 -9.550 3.429 1.00 0.00 C ATOM 459 CD GLN A 34 -7.487 -8.727 3.119 1.00 0.00 C ATOM 460 OE1 GLN A 34 -7.609 -7.571 3.490 1.00 0.00 O ATOM 461 NE2 GLN A 34 -8.408 -9.384 2.419 1.00 0.00 N ATOM 0 H GLN A 34 -4.562 -10.582 1.309 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.988 -8.253 1.214 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.091 -9.394 3.267 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.896 -7.863 3.544 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.290 -10.509 2.913 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.193 -9.765 4.497 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.243 -10.351 2.140 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.279 -8.921 2.161 1.00 0.00 H new ATOM 470 N ALA A 35 -2.745 -7.636 1.312 1.00 0.00 N ATOM 471 CA ALA A 35 -1.739 -6.630 1.017 1.00 0.00 C ATOM 472 C ALA A 35 -2.128 -5.886 -0.262 1.00 0.00 C ATOM 473 O ALA A 35 -2.300 -4.668 -0.247 1.00 0.00 O ATOM 474 CB ALA A 35 -0.366 -7.299 0.907 1.00 0.00 C ATOM 0 H ALA A 35 -2.374 -8.524 1.649 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.682 -5.896 1.821 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.389 -6.545 0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.124 -7.790 1.850 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.385 -8.039 0.107 1.00 0.00 H new ATOM 480 N LYS A 36 -2.255 -6.648 -1.338 1.00 0.00 N ATOM 481 CA LYS A 36 -2.620 -6.075 -2.622 1.00 0.00 C ATOM 482 C LYS A 36 -3.718 -5.030 -2.416 1.00 0.00 C ATOM 483 O LYS A 36 -3.477 -3.833 -2.567 1.00 0.00 O ATOM 484 CB LYS A 36 -3.000 -7.179 -3.612 1.00 0.00 C ATOM 485 CG LYS A 36 -2.890 -6.682 -5.055 1.00 0.00 C ATOM 486 CD LYS A 36 -3.383 -7.744 -6.040 1.00 0.00 C ATOM 487 CE LYS A 36 -3.512 -7.166 -7.450 1.00 0.00 C ATOM 488 NZ LYS A 36 -2.927 -8.093 -8.445 1.00 0.00 N ATOM 0 H LYS A 36 -2.112 -7.658 -1.347 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.768 -5.559 -3.065 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.348 -8.041 -3.470 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.018 -7.514 -3.415 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.475 -5.770 -5.175 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.854 -6.427 -5.278 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.690 -8.585 -6.050 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.348 -8.130 -5.712 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.562 -6.989 -7.682 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.007 -6.201 -7.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.023 -7.686 -9.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.920 -8.241 -8.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.427 -9.004 -8.406 1.00 0.00 H new ATOM 502 N GLN A 37 -4.900 -5.520 -2.073 1.00 0.00 N ATOM 503 CA GLN A 37 -6.036 -4.643 -1.844 1.00 0.00 C ATOM 504 C GLN A 37 -5.617 -3.444 -0.989 1.00 0.00 C ATOM 505 O GLN A 37 -5.580 -2.315 -1.474 1.00 0.00 O ATOM 506 CB GLN A 37 -7.193 -5.403 -1.193 1.00 0.00 C ATOM 507 CG GLN A 37 -7.415 -6.754 -1.875 1.00 0.00 C ATOM 508 CD GLN A 37 -8.894 -6.966 -2.206 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.724 -6.087 -2.046 1.00 0.00 O ATOM 510 NE2 GLN A 37 -9.175 -8.179 -2.673 1.00 0.00 N ATOM 0 H GLN A 37 -5.096 -6.513 -1.948 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.385 -4.273 -2.808 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.982 -5.556 -0.135 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.104 -4.807 -1.253 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.823 -6.805 -2.789 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.066 -7.556 -1.224 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.431 -8.868 -2.782 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -10.134 -8.420 -2.922 1.00 0.00 H new ATOM 519 N LEU A 38 -5.313 -3.732 0.268 1.00 0.00 N ATOM 520 CA LEU A 38 -4.899 -2.692 1.194 1.00 0.00 C ATOM 521 C LEU A 38 -3.963 -1.718 0.475 1.00 0.00 C ATOM 522 O LEU A 38 -4.285 -0.541 0.323 1.00 0.00 O ATOM 523 CB LEU A 38 -4.293 -3.310 2.456 1.00 0.00 C ATOM 524 CG LEU A 38 -5.228 -3.429 3.661 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.460 -4.269 3.317 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.485 -3.974 4.881 1.00 0.00 C ATOM 0 H LEU A 38 -5.345 -4.670 0.667 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.761 -2.116 1.531 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.924 -4.305 2.208 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.429 -2.714 2.749 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.580 -2.431 3.920 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.109 -4.338 4.190 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -7.004 -3.799 2.498 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.146 -5.269 3.018 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.173 -4.048 5.723 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.084 -4.961 4.652 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.667 -3.301 5.139 1.00 0.00 H new ATOM 538 N LEU A 39 -2.823 -2.246 0.053 1.00 0.00 N ATOM 539 CA LEU A 39 -1.838 -1.437 -0.645 1.00 0.00 C ATOM 540 C LEU A 39 -2.530 -0.647 -1.758 1.00 0.00 C ATOM 541 O LEU A 39 -2.601 0.579 -1.701 1.00 0.00 O ATOM 542 CB LEU A 39 -0.682 -2.309 -1.138 1.00 0.00 C ATOM 543 CG LEU A 39 0.448 -2.554 -0.136 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.359 -3.691 -0.604 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.230 -1.267 0.133 1.00 0.00 C ATOM 0 H LEU A 39 -2.560 -3.223 0.181 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.392 -0.710 0.033 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.086 -3.274 -1.443 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.257 -1.845 -2.028 1.00 0.00 H new ATOM 0 HG LEU A 39 0.005 -2.865 0.810 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.154 -3.845 0.126 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.776 -4.607 -0.704 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.797 -3.433 -1.568 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.027 -1.469 0.848 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.662 -0.902 -0.799 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.558 -0.512 0.541 1.00 0.00 H new ATOM 557 N GLN A 40 -3.022 -1.383 -2.744 1.00 0.00 N ATOM 558 CA GLN A 40 -3.706 -0.766 -3.868 1.00 0.00 C ATOM 559 C GLN A 40 -4.654 0.329 -3.377 1.00 0.00 C ATOM 560 O GLN A 40 -4.465 1.504 -3.687 1.00 0.00 O ATOM 561 CB GLN A 40 -4.457 -1.812 -4.694 1.00 0.00 C ATOM 562 CG GLN A 40 -4.197 -1.621 -6.189 1.00 0.00 C ATOM 563 CD GLN A 40 -5.368 -2.146 -7.022 1.00 0.00 C ATOM 564 OE1 GLN A 40 -5.723 -3.313 -6.975 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.948 -1.223 -7.784 1.00 0.00 N ATOM 0 H GLN A 40 -2.961 -2.400 -2.788 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.958 -0.308 -4.516 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.145 -2.812 -4.392 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.526 -1.738 -4.495 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.040 -0.564 -6.402 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.283 -2.142 -6.472 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -5.601 -0.264 -7.776 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.740 -1.474 -8.376 1.00 0.00 H new ATOM 574 N ALA A 41 -5.654 -0.095 -2.618 1.00 0.00 N ATOM 575 CA ALA A 41 -6.632 0.835 -2.080 1.00 0.00 C ATOM 576 C ALA A 41 -5.906 1.962 -1.342 1.00 0.00 C ATOM 577 O ALA A 41 -6.450 3.054 -1.181 1.00 0.00 O ATOM 578 CB ALA A 41 -7.610 0.082 -1.176 1.00 0.00 C ATOM 0 H ALA A 41 -5.808 -1.071 -2.363 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.213 1.288 -2.883 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.344 0.780 -0.772 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.121 -0.688 -1.754 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.063 -0.384 -0.356 1.00 0.00 H new ATOM 584 N ALA A 42 -4.690 1.659 -0.915 1.00 0.00 N ATOM 585 CA ALA A 42 -3.884 2.633 -0.198 1.00 0.00 C ATOM 586 C ALA A 42 -2.888 3.275 -1.165 1.00 0.00 C ATOM 587 O ALA A 42 -1.818 3.723 -0.755 1.00 0.00 O ATOM 588 CB ALA A 42 -3.192 1.952 0.984 1.00 0.00 C ATOM 0 H ALA A 42 -4.242 0.753 -1.051 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.511 3.428 0.205 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.587 2.682 1.522 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.943 1.538 1.656 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.551 1.150 0.618 1.00 0.00 H new ATOM 594 N HIS A 43 -3.275 3.301 -2.432 1.00 0.00 N ATOM 595 CA HIS A 43 -2.430 3.882 -3.461 1.00 0.00 C ATOM 596 C HIS A 43 -1.034 3.260 -3.390 1.00 0.00 C ATOM 597 O HIS A 43 -0.066 3.840 -3.880 1.00 0.00 O ATOM 598 CB HIS A 43 -2.406 5.408 -3.348 1.00 0.00 C ATOM 599 CG HIS A 43 -3.720 6.012 -2.914 1.00 0.00 C ATOM 600 ND1 HIS A 43 -3.799 7.120 -2.089 1.00 0.00 N ATOM 601 CD2 HIS A 43 -5.004 5.652 -3.200 1.00 0.00 C ATOM 602 CE1 HIS A 43 -5.078 7.405 -1.893 1.00 0.00 C ATOM 603 NE2 HIS A 43 -5.823 6.494 -2.582 1.00 0.00 N ATOM 0 H HIS A 43 -4.163 2.929 -2.769 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.841 3.656 -4.445 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.632 5.697 -2.637 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -2.125 5.829 -4.313 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -5.304 4.823 -3.824 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -5.463 8.216 -1.293 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -6.842 6.465 -2.617 1.00 0.00 H new ATOM 611 N TRP A 44 -0.974 2.087 -2.776 1.00 0.00 N ATOM 612 CA TRP A 44 0.287 1.381 -2.634 1.00 0.00 C ATOM 613 C TRP A 44 1.158 2.160 -1.647 1.00 0.00 C ATOM 614 O TRP A 44 2.381 2.179 -1.773 1.00 0.00 O ATOM 615 CB TRP A 44 0.959 1.179 -3.994 1.00 0.00 C ATOM 616 CG TRP A 44 0.113 0.389 -4.995 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.881 0.840 -5.772 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.229 -1.017 -5.297 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.412 -0.169 -6.549 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.716 -1.334 -6.251 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.104 -1.990 -4.781 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.877 -2.624 -6.772 1.00 0.00 C ATOM 623 CZ3 TRP A 44 0.930 -3.274 -5.311 1.00 0.00 C ATOM 624 CH2 TRP A 44 -0.017 -3.609 -6.272 1.00 0.00 C ATOM 0 H TRP A 44 -1.779 1.608 -2.371 1.00 0.00 H new ATOM 0 HA TRP A 44 0.124 0.379 -2.238 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.192 2.154 -4.421 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.907 0.661 -3.846 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.223 1.864 -5.788 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.175 -0.077 -7.219 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.851 -1.764 -4.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.624 -2.847 -7.519 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.577 -4.059 -4.948 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.089 -4.625 -6.631 1.00 0.00 H new ATOM 635 N GLN A 45 0.493 2.786 -0.687 1.00 0.00 N ATOM 636 CA GLN A 45 1.191 3.565 0.322 1.00 0.00 C ATOM 637 C GLN A 45 1.488 2.701 1.549 1.00 0.00 C ATOM 638 O GLN A 45 0.835 2.839 2.582 1.00 0.00 O ATOM 639 CB GLN A 45 0.387 4.808 0.707 1.00 0.00 C ATOM 640 CG GLN A 45 0.230 5.752 -0.486 1.00 0.00 C ATOM 641 CD GLN A 45 -0.952 6.703 -0.282 1.00 0.00 C ATOM 642 OE1 GLN A 45 -0.830 7.913 -0.373 1.00 0.00 O ATOM 643 NE2 GLN A 45 -2.098 6.089 -0.001 1.00 0.00 N ATOM 0 H GLN A 45 -0.522 2.770 -0.586 1.00 0.00 H new ATOM 0 HA GLN A 45 2.139 3.902 -0.098 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.596 4.511 1.072 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.886 5.329 1.524 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.145 6.328 -0.621 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.081 5.171 -1.396 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -2.130 5.071 0.060 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -2.945 6.636 0.153 1.00 0.00 H new ATOM 652 N PHE A 46 2.474 1.830 1.395 1.00 0.00 N ATOM 653 CA PHE A 46 2.865 0.943 2.478 1.00 0.00 C ATOM 654 C PHE A 46 2.721 1.638 3.834 1.00 0.00 C ATOM 655 O PHE A 46 1.957 1.189 4.687 1.00 0.00 O ATOM 656 CB PHE A 46 4.336 0.587 2.255 1.00 0.00 C ATOM 657 CG PHE A 46 4.762 -0.733 2.902 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.409 -1.004 4.187 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.492 -1.634 2.192 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.804 -2.229 4.788 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.887 -2.858 2.793 1.00 0.00 C ATOM 662 CZ PHE A 46 5.535 -3.130 4.078 1.00 0.00 C ATOM 0 H PHE A 46 3.014 1.719 0.537 1.00 0.00 H new ATOM 0 HA PHE A 46 2.228 0.058 2.483 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.528 0.533 1.183 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.958 1.391 2.650 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.829 -0.288 4.750 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.771 -1.419 1.171 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.524 -2.445 5.808 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.467 -3.573 2.229 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.836 -4.061 4.535 1.00 0.00 H new ATOM 672 N GLU A 47 3.467 2.721 3.990 1.00 0.00 N ATOM 673 CA GLU A 47 3.432 3.482 5.228 1.00 0.00 C ATOM 674 C GLU A 47 1.993 3.615 5.729 1.00 0.00 C ATOM 675 O GLU A 47 1.643 3.070 6.775 1.00 0.00 O ATOM 676 CB GLU A 47 4.078 4.857 5.044 1.00 0.00 C ATOM 677 CG GLU A 47 5.573 4.808 5.367 1.00 0.00 C ATOM 678 CD GLU A 47 6.245 6.147 5.055 1.00 0.00 C ATOM 679 OE1 GLU A 47 6.130 7.052 5.910 1.00 0.00 O ATOM 680 OE2 GLU A 47 6.859 6.234 3.970 1.00 0.00 O ATOM 0 H GLU A 47 4.100 3.090 3.280 1.00 0.00 H new ATOM 0 HA GLU A 47 4.009 2.943 5.980 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.935 5.196 4.018 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.586 5.583 5.691 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.714 4.563 6.420 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.048 4.015 4.789 1.00 0.00 H new ATOM 687 N THR A 48 1.197 4.342 4.958 1.00 0.00 N ATOM 688 CA THR A 48 -0.197 4.553 5.311 1.00 0.00 C ATOM 689 C THR A 48 -0.927 3.213 5.427 1.00 0.00 C ATOM 690 O THR A 48 -1.481 2.893 6.478 1.00 0.00 O ATOM 691 CB THR A 48 -0.811 5.491 4.270 1.00 0.00 C ATOM 692 OG1 THR A 48 -0.226 6.758 4.556 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.309 5.713 4.493 1.00 0.00 C ATOM 0 H THR A 48 1.491 4.792 4.091 1.00 0.00 H new ATOM 0 HA THR A 48 -0.290 5.024 6.290 1.00 0.00 H new ATOM 0 HB THR A 48 -0.649 5.082 3.273 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.568 7.426 3.926 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.695 6.386 3.727 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.831 4.758 4.434 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.469 6.153 5.477 1.00 0.00 H new ATOM 701 N ALA A 49 -0.903 2.466 4.334 1.00 0.00 N ATOM 702 CA ALA A 49 -1.555 1.168 4.300 1.00 0.00 C ATOM 703 C ALA A 49 -1.294 0.436 5.618 1.00 0.00 C ATOM 704 O ALA A 49 -2.230 0.004 6.288 1.00 0.00 O ATOM 705 CB ALA A 49 -1.059 0.379 3.087 1.00 0.00 C ATOM 0 H ALA A 49 -0.442 2.735 3.465 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.634 1.283 4.195 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.548 -0.595 3.062 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.295 0.927 2.175 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.020 0.241 3.159 1.00 0.00 H new ATOM 711 N LEU A 50 -0.016 0.320 5.950 1.00 0.00 N ATOM 712 CA LEU A 50 0.380 -0.353 7.176 1.00 0.00 C ATOM 713 C LEU A 50 -0.209 0.393 8.375 1.00 0.00 C ATOM 714 O LEU A 50 -0.868 -0.208 9.222 1.00 0.00 O ATOM 715 CB LEU A 50 1.901 -0.507 7.235 1.00 0.00 C ATOM 716 CG LEU A 50 2.423 -1.710 8.022 1.00 0.00 C ATOM 717 CD1 LEU A 50 2.022 -3.023 7.347 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.936 -1.613 8.233 1.00 0.00 C ATOM 0 H LEU A 50 0.758 0.680 5.392 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.021 -1.366 7.201 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.279 -0.573 6.215 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.321 0.398 7.673 1.00 0.00 H new ATOM 0 HG LEU A 50 1.959 -1.700 9.008 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.406 -3.862 7.927 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.935 -3.087 7.292 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.439 -3.057 6.340 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.281 -2.481 8.795 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.437 -1.584 7.265 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.168 -0.705 8.789 1.00 0.00 H new ATOM 730 N SER A 51 0.049 1.692 8.408 1.00 0.00 N ATOM 731 CA SER A 51 -0.448 2.527 9.489 1.00 0.00 C ATOM 732 C SER A 51 -1.943 2.278 9.697 1.00 0.00 C ATOM 733 O SER A 51 -2.397 2.116 10.829 1.00 0.00 O ATOM 734 CB SER A 51 -0.190 4.008 9.205 1.00 0.00 C ATOM 735 OG SER A 51 0.842 4.539 10.031 1.00 0.00 O ATOM 0 H SER A 51 0.596 2.187 7.704 1.00 0.00 H new ATOM 0 HA SER A 51 0.088 2.262 10.400 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.084 4.134 8.157 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.108 4.573 9.365 1.00 0.00 H new ATOM 0 HG SER A 51 0.977 5.486 9.818 1.00 0.00 H new ATOM 741 N THR A 52 -2.667 2.256 8.588 1.00 0.00 N ATOM 742 CA THR A 52 -4.101 2.030 8.634 1.00 0.00 C ATOM 743 C THR A 52 -4.402 0.611 9.122 1.00 0.00 C ATOM 744 O THR A 52 -4.953 0.427 10.206 1.00 0.00 O ATOM 745 CB THR A 52 -4.672 2.330 7.247 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.495 3.736 7.095 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.189 2.137 7.184 1.00 0.00 C ATOM 0 H THR A 52 -2.287 2.391 7.651 1.00 0.00 H new ATOM 0 HA THR A 52 -4.583 2.695 9.350 1.00 0.00 H new ATOM 0 HB THR A 52 -4.193 1.685 6.510 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.560 3.926 6.870 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.543 2.363 6.178 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.435 1.104 7.432 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.671 2.806 7.897 1.00 0.00 H new ATOM 755 N PHE A 53 -4.026 -0.356 8.297 1.00 0.00 N ATOM 756 CA PHE A 53 -4.249 -1.752 8.630 1.00 0.00 C ATOM 757 C PHE A 53 -4.026 -2.002 10.123 1.00 0.00 C ATOM 758 O PHE A 53 -4.843 -2.649 10.776 1.00 0.00 O ATOM 759 CB PHE A 53 -3.232 -2.570 7.831 1.00 0.00 C ATOM 760 CG PHE A 53 -2.925 -3.942 8.434 1.00 0.00 C ATOM 761 CD1 PHE A 53 -1.957 -4.067 9.381 1.00 0.00 C ATOM 762 CD2 PHE A 53 -3.620 -5.037 8.024 1.00 0.00 C ATOM 763 CE1 PHE A 53 -1.672 -5.340 9.942 1.00 0.00 C ATOM 764 CE2 PHE A 53 -3.335 -6.310 8.584 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.367 -6.435 9.531 1.00 0.00 C ATOM 0 H PHE A 53 -3.568 -0.200 7.399 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.275 -2.032 8.391 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.607 -2.706 6.817 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.305 -2.003 7.754 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.405 -3.198 9.707 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.389 -4.938 7.272 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.904 -5.439 10.695 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -3.887 -7.179 8.258 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.150 -7.404 9.957 1.00 0.00 H new ATOM 775 N PHE A 54 -2.916 -1.476 10.619 1.00 0.00 N ATOM 776 CA PHE A 54 -2.576 -1.634 12.023 1.00 0.00 C ATOM 777 C PHE A 54 -3.561 -0.874 12.915 1.00 0.00 C ATOM 778 O PHE A 54 -3.975 -1.379 13.957 1.00 0.00 O ATOM 779 CB PHE A 54 -1.176 -1.045 12.213 1.00 0.00 C ATOM 780 CG PHE A 54 -0.057 -2.089 12.212 1.00 0.00 C ATOM 781 CD1 PHE A 54 0.517 -2.468 11.039 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.363 -2.636 13.384 1.00 0.00 C ATOM 783 CE1 PHE A 54 1.556 -3.437 11.039 1.00 0.00 C ATOM 784 CE2 PHE A 54 1.401 -3.605 13.383 1.00 0.00 C ATOM 785 CZ PHE A 54 1.976 -3.985 12.210 1.00 0.00 C ATOM 0 H PHE A 54 -2.241 -0.940 10.074 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.616 -2.688 12.299 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.986 -0.323 11.419 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.148 -0.498 13.155 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.183 -2.033 10.108 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -0.093 -2.334 14.315 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.013 -3.739 10.108 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.734 -4.040 14.314 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.766 -4.722 12.209 1.00 0.00 H new