USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=9 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 17 HIS : no HE2:sc= -10.5! C(o=-11!,f=-12!) USER MOD Set 1.2: A 36 LYS NZ :NH3+ 173:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.0631 X(o=-0.063,f=-0.39) USER MOD Single : A 20 MET CE :methyl 160:sc= -3.21 (180deg=-5.28!) USER MOD Single : A 22 ASN : amide:sc= -0.301 K(o=-0.3,f=-3!) USER MOD Single : A 23 GLN :FLIP amide:sc= -0.277 F(o=-1.9!,f=-0.28) USER MOD Single : A 30 CYS SG : rot 60:sc= -0.361 USER MOD Single : A 34 GLN : amide:sc= -0.449 K(o=-0.45,f=-4.4!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 HIS : no HD1:sc= -0.629 X(o=-0.63,f=-0.57) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.896 F(o=-2.6,f=-0.9) 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 6.954 -4.433 -11.398 1.00 0.00 N ATOM 154 CA GLU A 14 6.234 -5.584 -10.882 1.00 0.00 C ATOM 155 C GLU A 14 6.955 -6.157 -9.660 1.00 0.00 C ATOM 156 O GLU A 14 6.335 -6.402 -8.627 1.00 0.00 O ATOM 157 CB GLU A 14 6.057 -6.651 -11.964 1.00 0.00 C ATOM 158 CG GLU A 14 7.411 -7.107 -12.511 1.00 0.00 C ATOM 159 CD GLU A 14 7.262 -7.708 -13.910 1.00 0.00 C ATOM 160 OE1 GLU A 14 6.834 -6.952 -14.809 1.00 0.00 O ATOM 161 OE2 GLU A 14 7.580 -8.909 -14.049 1.00 0.00 O ATOM 0 HA GLU A 14 5.241 -5.258 -10.574 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.520 -7.506 -11.552 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.448 -6.253 -12.776 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.097 -6.261 -12.546 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.849 -7.845 -11.839 1.00 0.00 H new ATOM 168 N LEU A 15 8.256 -6.352 -9.818 1.00 0.00 N ATOM 169 CA LEU A 15 9.069 -6.891 -8.741 1.00 0.00 C ATOM 170 C LEU A 15 8.759 -6.135 -7.447 1.00 0.00 C ATOM 171 O LEU A 15 8.231 -6.712 -6.498 1.00 0.00 O ATOM 172 CB LEU A 15 10.549 -6.872 -9.126 1.00 0.00 C ATOM 173 CG LEU A 15 11.200 -8.238 -9.358 1.00 0.00 C ATOM 174 CD1 LEU A 15 10.479 -9.007 -10.467 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.696 -8.091 -9.641 1.00 0.00 C ATOM 0 H LEU A 15 8.767 -6.146 -10.676 1.00 0.00 H new ATOM 0 HA LEU A 15 8.824 -7.938 -8.565 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.660 -6.280 -10.034 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.102 -6.357 -8.340 1.00 0.00 H new ATOM 0 HG LEU A 15 11.102 -8.824 -8.444 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.961 -9.974 -10.612 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.437 -9.160 -10.186 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.525 -8.436 -11.394 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.134 -9.076 -9.802 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.839 -7.480 -10.532 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.182 -7.612 -8.791 1.00 0.00 H new ATOM 187 N ARG A 16 9.102 -4.855 -7.451 1.00 0.00 N ATOM 188 CA ARG A 16 8.867 -4.015 -6.290 1.00 0.00 C ATOM 189 C ARG A 16 7.515 -4.348 -5.657 1.00 0.00 C ATOM 190 O ARG A 16 7.443 -4.679 -4.475 1.00 0.00 O ATOM 191 CB ARG A 16 8.894 -2.532 -6.669 1.00 0.00 C ATOM 192 CG ARG A 16 9.132 -1.656 -5.437 1.00 0.00 C ATOM 193 CD ARG A 16 7.825 -1.405 -4.682 1.00 0.00 C ATOM 194 NE ARG A 16 7.870 -0.083 -4.018 1.00 0.00 N ATOM 195 CZ ARG A 16 7.630 1.079 -4.640 1.00 0.00 C ATOM 196 NH1 ARG A 16 7.327 1.090 -5.945 1.00 0.00 N ATOM 197 NH2 ARG A 16 7.694 2.230 -3.958 1.00 0.00 N ATOM 0 H ARG A 16 9.541 -4.380 -8.240 1.00 0.00 H new ATOM 0 HA ARG A 16 9.665 -4.210 -5.573 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.680 -2.355 -7.403 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.950 -2.256 -7.139 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.851 -2.140 -4.776 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.569 -0.705 -5.741 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.983 -1.446 -5.373 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.667 -2.188 -3.941 1.00 0.00 H new ATOM 0 HE ARG A 16 8.098 -0.055 -3.024 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.279 0.214 -6.465 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.144 1.975 -6.419 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.926 2.222 -2.965 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.511 3.114 -4.432 1.00 0.00 H new ATOM 211 N HIS A 17 6.475 -4.249 -6.473 1.00 0.00 N ATOM 212 CA HIS A 17 5.129 -4.537 -6.008 1.00 0.00 C ATOM 213 C HIS A 17 5.126 -5.851 -5.225 1.00 0.00 C ATOM 214 O HIS A 17 4.912 -5.856 -4.014 1.00 0.00 O ATOM 215 CB HIS A 17 4.140 -4.540 -7.175 1.00 0.00 C ATOM 216 CG HIS A 17 3.044 -5.571 -7.049 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.457 -6.179 -8.145 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.436 -6.094 -5.946 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.538 -7.028 -7.709 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.526 -6.974 -6.347 1.00 0.00 N ATOM 0 H HIS A 17 6.538 -3.973 -7.453 1.00 0.00 H new ATOM 0 HA HIS A 17 4.799 -3.750 -5.330 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.687 -3.552 -7.257 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.687 -4.718 -8.101 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.692 -6.003 -9.122 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.657 -5.836 -4.921 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.909 -7.653 -8.325 1.00 0.00 H new ATOM 228 N GLN A 18 5.367 -6.935 -5.949 1.00 0.00 N ATOM 229 CA GLN A 18 5.395 -8.252 -5.337 1.00 0.00 C ATOM 230 C GLN A 18 6.196 -8.216 -4.034 1.00 0.00 C ATOM 231 O GLN A 18 5.742 -8.719 -3.008 1.00 0.00 O ATOM 232 CB GLN A 18 5.965 -9.293 -6.303 1.00 0.00 C ATOM 233 CG GLN A 18 5.252 -10.637 -6.144 1.00 0.00 C ATOM 234 CD GLN A 18 6.233 -11.801 -6.300 1.00 0.00 C ATOM 235 OE1 GLN A 18 7.307 -11.823 -5.721 1.00 0.00 O ATOM 236 NE2 GLN A 18 5.806 -12.763 -7.113 1.00 0.00 N ATOM 0 H GLN A 18 5.545 -6.927 -6.953 1.00 0.00 H new ATOM 0 HA GLN A 18 4.371 -8.544 -5.102 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.858 -8.940 -7.329 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.032 -9.419 -6.119 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.776 -10.687 -5.164 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.460 -10.722 -6.888 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.896 -12.681 -7.566 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.389 -13.583 -7.284 1.00 0.00 H new ATOM 245 N VAL A 19 7.375 -7.616 -4.118 1.00 0.00 N ATOM 246 CA VAL A 19 8.244 -7.507 -2.959 1.00 0.00 C ATOM 247 C VAL A 19 7.494 -6.797 -1.830 1.00 0.00 C ATOM 248 O VAL A 19 7.510 -7.252 -0.687 1.00 0.00 O ATOM 249 CB VAL A 19 9.547 -6.805 -3.345 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.358 -6.432 -2.103 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.373 -7.669 -4.301 1.00 0.00 C ATOM 0 H VAL A 19 7.748 -7.200 -4.971 1.00 0.00 H new ATOM 0 HA VAL A 19 8.520 -8.496 -2.595 1.00 0.00 H new ATOM 0 HB VAL A 19 9.289 -5.883 -3.865 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.279 -5.934 -2.406 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.773 -5.761 -1.474 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.601 -7.335 -1.542 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.294 -7.147 -4.560 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.616 -8.616 -3.818 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.798 -7.861 -5.207 1.00 0.00 H new ATOM 261 N MET A 20 6.855 -5.694 -2.190 1.00 0.00 N ATOM 262 CA MET A 20 6.101 -4.917 -1.221 1.00 0.00 C ATOM 263 C MET A 20 5.050 -5.782 -0.522 1.00 0.00 C ATOM 264 O MET A 20 5.136 -6.018 0.682 1.00 0.00 O ATOM 265 CB MET A 20 5.411 -3.749 -1.929 1.00 0.00 C ATOM 266 CG MET A 20 6.181 -2.444 -1.712 1.00 0.00 C ATOM 267 SD MET A 20 5.456 -1.138 -2.688 1.00 0.00 S ATOM 268 CE MET A 20 3.724 -1.465 -2.406 1.00 0.00 C ATOM 0 H MET A 20 6.844 -5.320 -3.139 1.00 0.00 H new ATOM 0 HA MET A 20 6.793 -4.540 -0.468 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.337 -3.959 -2.996 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.393 -3.642 -1.554 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.163 -2.173 -0.656 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.227 -2.579 -1.989 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.143 -0.571 -2.632 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.398 -2.281 -3.051 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.571 -1.743 -1.363 1.00 0.00 H new ATOM 278 N ILE A 21 4.082 -6.231 -1.307 1.00 0.00 N ATOM 279 CA ILE A 21 3.016 -7.065 -0.779 1.00 0.00 C ATOM 280 C ILE A 21 3.604 -8.069 0.214 1.00 0.00 C ATOM 281 O ILE A 21 3.282 -8.036 1.401 1.00 0.00 O ATOM 282 CB ILE A 21 2.230 -7.716 -1.919 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.357 -6.687 -2.641 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.412 -8.905 -1.411 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.580 -7.335 -3.788 1.00 0.00 C ATOM 0 H ILE A 21 4.014 -6.033 -2.305 1.00 0.00 H new ATOM 0 HA ILE A 21 2.295 -6.459 -0.231 1.00 0.00 H new ATOM 0 HB ILE A 21 2.942 -8.102 -2.648 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.660 -6.236 -1.934 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.982 -5.883 -3.029 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.863 -9.350 -2.241 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.081 -9.649 -0.979 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.708 -8.565 -0.651 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.032 -6.582 -4.284 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.280 -7.764 -4.505 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.062 -8.122 -3.393 1.00 0.00 H new ATOM 297 N ASN A 22 4.457 -8.938 -0.308 1.00 0.00 N ATOM 298 CA ASN A 22 5.094 -9.950 0.518 1.00 0.00 C ATOM 299 C ASN A 22 5.567 -9.312 1.826 1.00 0.00 C ATOM 300 O ASN A 22 5.299 -9.833 2.907 1.00 0.00 O ATOM 301 CB ASN A 22 6.315 -10.547 -0.185 1.00 0.00 C ATOM 302 CG ASN A 22 6.326 -12.072 -0.065 1.00 0.00 C ATOM 303 OD1 ASN A 22 5.447 -12.681 0.522 1.00 0.00 O ATOM 304 ND2 ASN A 22 7.367 -12.654 -0.654 1.00 0.00 N ATOM 0 H ASN A 22 4.722 -8.962 -1.293 1.00 0.00 H new ATOM 0 HA ASN A 22 4.365 -10.738 0.707 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.309 -10.262 -1.237 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.226 -10.138 0.251 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.464 -13.669 -0.631 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.068 -12.085 -1.129 1.00 0.00 H new ATOM 311 N GLN A 23 6.261 -8.193 1.683 1.00 0.00 N ATOM 312 CA GLN A 23 6.774 -7.478 2.840 1.00 0.00 C ATOM 313 C GLN A 23 5.630 -7.118 3.791 1.00 0.00 C ATOM 314 O GLN A 23 5.573 -7.614 4.915 1.00 0.00 O ATOM 315 CB GLN A 23 7.547 -6.229 2.414 1.00 0.00 C ATOM 316 CG GLN A 23 9.050 -6.507 2.358 1.00 0.00 C ATOM 317 CD GLN A 23 9.831 -5.236 2.016 1.00 0.00 C ATOM 318 OE1 GLN A 23 9.724 -4.860 0.745 1.00 0.00 O flip ATOM 319 NE2 GLN A 23 10.486 -4.636 2.852 1.00 0.00 N flip ATOM 0 H GLN A 23 6.480 -7.764 0.784 1.00 0.00 H new ATOM 0 HA GLN A 23 7.468 -8.131 3.369 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.198 -5.897 1.436 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.349 -5.418 3.115 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.387 -6.898 3.318 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.254 -7.275 1.612 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.526 -4.979 3.812 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.994 -3.791 2.591 1.00 0.00 H new ATOM 328 N PHE A 24 4.748 -6.257 3.305 1.00 0.00 N ATOM 329 CA PHE A 24 3.610 -5.824 4.097 1.00 0.00 C ATOM 330 C PHE A 24 2.926 -7.016 4.770 1.00 0.00 C ATOM 331 O PHE A 24 2.502 -6.924 5.921 1.00 0.00 O ATOM 332 CB PHE A 24 2.621 -5.161 3.135 1.00 0.00 C ATOM 333 CG PHE A 24 1.565 -4.297 3.827 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.422 -4.866 4.297 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.768 -2.960 3.971 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.558 -4.064 4.938 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.788 -2.158 4.613 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.355 -2.727 5.083 1.00 0.00 C ATOM 0 H PHE A 24 4.799 -5.848 2.372 1.00 0.00 H new ATOM 0 HA PHE A 24 3.939 -5.139 4.878 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.176 -4.543 2.429 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.119 -5.936 2.555 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.260 -5.928 4.182 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.675 -2.508 3.597 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.465 -4.516 5.311 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.950 -1.096 4.728 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.101 -2.117 5.571 1.00 0.00 H new ATOM 348 N VAL A 25 2.840 -8.107 4.024 1.00 0.00 N ATOM 349 CA VAL A 25 2.215 -9.315 4.534 1.00 0.00 C ATOM 350 C VAL A 25 3.078 -9.897 5.656 1.00 0.00 C ATOM 351 O VAL A 25 2.556 -10.430 6.633 1.00 0.00 O ATOM 352 CB VAL A 25 1.975 -10.304 3.391 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.375 -11.611 3.913 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.087 -9.685 2.310 1.00 0.00 C ATOM 0 H VAL A 25 3.193 -8.180 3.070 1.00 0.00 H new ATOM 0 HA VAL A 25 1.238 -9.088 4.960 1.00 0.00 H new ATOM 0 HB VAL A 25 2.940 -10.536 2.940 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.215 -12.296 3.080 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.060 -12.065 4.629 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.423 -11.405 4.402 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.931 -10.408 1.509 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.125 -9.410 2.743 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.571 -8.795 1.907 1.00 0.00 H new ATOM 364 N LEU A 26 4.386 -9.774 5.477 1.00 0.00 N ATOM 365 CA LEU A 26 5.327 -10.281 6.461 1.00 0.00 C ATOM 366 C LEU A 26 5.358 -9.336 7.664 1.00 0.00 C ATOM 367 O LEU A 26 5.145 -9.762 8.798 1.00 0.00 O ATOM 368 CB LEU A 26 6.698 -10.509 5.823 1.00 0.00 C ATOM 369 CG LEU A 26 6.947 -11.906 5.250 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.225 -11.934 4.409 1.00 0.00 C ATOM 371 CD2 LEU A 26 6.969 -12.958 6.361 1.00 0.00 C ATOM 0 H LEU A 26 4.816 -9.331 4.665 1.00 0.00 H new ATOM 0 HA LEU A 26 5.006 -11.256 6.829 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.830 -9.781 5.023 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.464 -10.303 6.571 1.00 0.00 H new ATOM 0 HG LEU A 26 6.119 -12.156 4.586 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.379 -12.938 4.014 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.132 -11.229 3.583 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.076 -11.655 5.031 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.148 -13.942 5.927 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.764 -12.724 7.068 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.011 -12.959 6.880 1.00 0.00 H new ATOM 383 N ALA A 27 5.625 -8.070 7.375 1.00 0.00 N ATOM 384 CA ALA A 27 5.687 -7.062 8.419 1.00 0.00 C ATOM 385 C ALA A 27 4.471 -7.208 9.337 1.00 0.00 C ATOM 386 O ALA A 27 4.600 -7.144 10.558 1.00 0.00 O ATOM 387 CB ALA A 27 5.773 -5.673 7.783 1.00 0.00 C ATOM 0 H ALA A 27 5.801 -7.720 6.433 1.00 0.00 H new ATOM 0 HA ALA A 27 6.579 -7.197 9.030 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.820 -4.916 8.566 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.669 -5.611 7.165 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.892 -5.501 7.164 1.00 0.00 H new ATOM 393 N ALA A 28 3.319 -7.403 8.713 1.00 0.00 N ATOM 394 CA ALA A 28 2.081 -7.560 9.458 1.00 0.00 C ATOM 395 C ALA A 28 1.853 -9.044 9.753 1.00 0.00 C ATOM 396 O ALA A 28 2.105 -9.505 10.865 1.00 0.00 O ATOM 397 CB ALA A 28 0.928 -6.938 8.669 1.00 0.00 C ATOM 0 H ALA A 28 3.216 -7.456 7.700 1.00 0.00 H new ATOM 0 HA ALA A 28 2.139 -7.039 10.414 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.000 -7.056 9.228 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.125 -5.878 8.512 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.837 -7.437 7.704 1.00 0.00 H new ATOM 403 N GLY A 29 1.377 -9.750 8.737 1.00 0.00 N ATOM 404 CA GLY A 29 1.112 -11.172 8.874 1.00 0.00 C ATOM 405 C GLY A 29 -0.334 -11.499 8.494 1.00 0.00 C ATOM 406 O GLY A 29 -0.982 -12.313 9.149 1.00 0.00 O ATOM 0 H GLY A 29 1.168 -9.364 7.816 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.795 -11.736 8.239 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.301 -11.484 9.901 1.00 0.00 H new ATOM 410 N CYS A 30 -0.796 -10.846 7.438 1.00 0.00 N ATOM 411 CA CYS A 30 -2.153 -11.057 6.963 1.00 0.00 C ATOM 412 C CYS A 30 -2.089 -11.875 5.672 1.00 0.00 C ATOM 413 O CYS A 30 -1.034 -12.398 5.316 1.00 0.00 O ATOM 414 CB CYS A 30 -2.895 -9.734 6.764 1.00 0.00 C ATOM 415 SG CYS A 30 -2.227 -8.856 5.304 1.00 0.00 S ATOM 0 H CYS A 30 -0.255 -10.171 6.898 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.721 -11.607 7.713 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.960 -9.922 6.630 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.790 -9.111 7.653 1.00 0.00 H new ATOM 0 HG CYS A 30 -2.369 -9.600 4.248 1.00 0.00 H new ATOM 421 N ALA A 31 -3.231 -11.961 5.006 1.00 0.00 N ATOM 422 CA ALA A 31 -3.317 -12.706 3.762 1.00 0.00 C ATOM 423 C ALA A 31 -2.540 -11.965 2.672 1.00 0.00 C ATOM 424 O ALA A 31 -2.644 -10.745 2.552 1.00 0.00 O ATOM 425 CB ALA A 31 -4.787 -12.913 3.391 1.00 0.00 C ATOM 0 H ALA A 31 -4.104 -11.527 5.305 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.867 -13.692 3.875 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.851 -13.472 2.457 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.287 -13.470 4.183 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.271 -11.944 3.268 1.00 0.00 H new ATOM 431 N ALA A 32 -1.778 -12.732 1.906 1.00 0.00 N ATOM 432 CA ALA A 32 -0.984 -12.163 0.831 1.00 0.00 C ATOM 433 C ALA A 32 -1.875 -11.277 -0.042 1.00 0.00 C ATOM 434 O ALA A 32 -1.508 -10.149 -0.367 1.00 0.00 O ATOM 435 CB ALA A 32 -0.321 -13.288 0.035 1.00 0.00 C ATOM 0 H ALA A 32 -1.694 -13.743 2.009 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.188 -11.536 1.233 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.275 -12.861 -0.772 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.324 -13.869 0.694 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.089 -13.937 -0.386 1.00 0.00 H new ATOM 441 N ASP A 33 -3.030 -11.822 -0.397 1.00 0.00 N ATOM 442 CA ASP A 33 -3.976 -11.095 -1.226 1.00 0.00 C ATOM 443 C ASP A 33 -4.305 -9.756 -0.563 1.00 0.00 C ATOM 444 O ASP A 33 -4.259 -8.711 -1.210 1.00 0.00 O ATOM 445 CB ASP A 33 -5.282 -11.877 -1.385 1.00 0.00 C ATOM 446 CG ASP A 33 -6.146 -11.457 -2.576 1.00 0.00 C ATOM 447 OD1 ASP A 33 -6.261 -10.230 -2.789 1.00 0.00 O ATOM 448 OD2 ASP A 33 -6.672 -12.371 -3.246 1.00 0.00 O ATOM 0 H ASP A 33 -3.332 -12.758 -0.126 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.522 -10.947 -2.206 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.044 -12.936 -1.483 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.868 -11.765 -0.473 1.00 0.00 H new ATOM 453 N GLN A 34 -4.630 -9.830 0.719 1.00 0.00 N ATOM 454 CA GLN A 34 -4.967 -8.637 1.477 1.00 0.00 C ATOM 455 C GLN A 34 -4.037 -7.484 1.091 1.00 0.00 C ATOM 456 O GLN A 34 -4.496 -6.441 0.627 1.00 0.00 O ATOM 457 CB GLN A 34 -4.909 -8.908 2.981 1.00 0.00 C ATOM 458 CG GLN A 34 -6.233 -8.541 3.656 1.00 0.00 C ATOM 459 CD GLN A 34 -7.376 -9.412 3.130 1.00 0.00 C ATOM 460 OE1 GLN A 34 -7.202 -10.572 2.793 1.00 0.00 O ATOM 461 NE2 GLN A 34 -8.550 -8.791 3.079 1.00 0.00 N ATOM 0 H GLN A 34 -4.667 -10.698 1.253 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.990 -8.351 1.233 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.687 -9.961 3.156 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.098 -8.333 3.427 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.142 -8.666 4.735 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.459 -7.490 3.475 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.626 -7.818 3.377 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.375 -9.287 2.742 1.00 0.00 H new ATOM 470 N ALA A 35 -2.748 -7.711 1.298 1.00 0.00 N ATOM 471 CA ALA A 35 -1.751 -6.704 0.978 1.00 0.00 C ATOM 472 C ALA A 35 -2.132 -6.014 -0.333 1.00 0.00 C ATOM 473 O ALA A 35 -2.328 -4.800 -0.365 1.00 0.00 O ATOM 474 CB ALA A 35 -0.369 -7.357 0.913 1.00 0.00 C ATOM 0 H ALA A 35 -2.371 -8.577 1.683 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.714 -5.940 1.754 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.379 -6.602 0.673 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.134 -7.807 1.877 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.367 -8.128 0.142 1.00 0.00 H new ATOM 480 N LYS A 36 -2.225 -6.817 -1.383 1.00 0.00 N ATOM 481 CA LYS A 36 -2.579 -6.298 -2.693 1.00 0.00 C ATOM 482 C LYS A 36 -3.683 -5.250 -2.541 1.00 0.00 C ATOM 483 O LYS A 36 -3.493 -4.088 -2.895 1.00 0.00 O ATOM 484 CB LYS A 36 -2.943 -7.442 -3.642 1.00 0.00 C ATOM 485 CG LYS A 36 -2.933 -6.972 -5.097 1.00 0.00 C ATOM 486 CD LYS A 36 -2.701 -8.145 -6.051 1.00 0.00 C ATOM 487 CE LYS A 36 -3.031 -7.754 -7.493 1.00 0.00 C ATOM 488 NZ LYS A 36 -1.866 -7.989 -8.374 1.00 0.00 N ATOM 0 H LYS A 36 -2.061 -7.823 -1.353 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.724 -5.797 -3.148 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.236 -8.262 -3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.930 -7.830 -3.388 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.881 -6.489 -5.333 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.151 -6.225 -5.236 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.663 -8.470 -5.987 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.319 -8.991 -5.750 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.884 -8.333 -7.847 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.319 -6.704 -7.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.142 -7.832 -9.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.100 -7.333 -8.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -1.535 -8.968 -8.258 1.00 0.00 H new ATOM 502 N GLN A 37 -4.812 -5.699 -2.013 1.00 0.00 N ATOM 503 CA GLN A 37 -5.947 -4.815 -1.810 1.00 0.00 C ATOM 504 C GLN A 37 -5.541 -3.621 -0.943 1.00 0.00 C ATOM 505 O GLN A 37 -5.523 -2.485 -1.413 1.00 0.00 O ATOM 506 CB GLN A 37 -7.125 -5.568 -1.189 1.00 0.00 C ATOM 507 CG GLN A 37 -7.268 -6.962 -1.802 1.00 0.00 C ATOM 508 CD GLN A 37 -8.718 -7.236 -2.210 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.542 -7.664 -1.419 1.00 0.00 O ATOM 510 NE2 GLN A 37 -8.981 -6.965 -3.485 1.00 0.00 N ATOM 0 H GLN A 37 -4.965 -6.664 -1.720 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.270 -4.441 -2.782 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.980 -5.653 -0.112 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.044 -5.003 -1.343 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.619 -7.048 -2.673 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.940 -7.714 -1.084 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.244 -6.609 -4.093 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.920 -7.113 -3.855 1.00 0.00 H new ATOM 519 N LEU A 38 -5.225 -3.921 0.309 1.00 0.00 N ATOM 520 CA LEU A 38 -4.820 -2.887 1.246 1.00 0.00 C ATOM 521 C LEU A 38 -3.907 -1.887 0.533 1.00 0.00 C ATOM 522 O LEU A 38 -4.244 -0.710 0.413 1.00 0.00 O ATOM 523 CB LEU A 38 -4.193 -3.511 2.494 1.00 0.00 C ATOM 524 CG LEU A 38 -5.092 -3.590 3.729 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.366 -4.384 3.430 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.330 -4.160 4.927 1.00 0.00 C ATOM 0 H LEU A 38 -5.241 -4.865 0.696 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.689 -2.331 1.598 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.863 -4.519 2.245 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.302 -2.939 2.754 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.398 -2.578 3.994 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -6.987 -4.425 4.325 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.918 -3.897 2.626 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.101 -5.396 3.126 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -4.992 -4.205 5.791 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -3.975 -5.163 4.689 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.479 -3.519 5.155 1.00 0.00 H new ATOM 538 N LEU A 39 -2.770 -2.393 0.079 1.00 0.00 N ATOM 539 CA LEU A 39 -1.806 -1.559 -0.619 1.00 0.00 C ATOM 540 C LEU A 39 -2.539 -0.683 -1.637 1.00 0.00 C ATOM 541 O LEU A 39 -2.585 0.538 -1.492 1.00 0.00 O ATOM 542 CB LEU A 39 -0.698 -2.418 -1.231 1.00 0.00 C ATOM 543 CG LEU A 39 0.518 -2.679 -0.340 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.423 -3.753 -0.948 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.279 -1.382 -0.057 1.00 0.00 C ATOM 0 H LEU A 39 -2.495 -3.370 0.181 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.307 -0.887 0.079 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.127 -3.378 -1.517 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.356 -1.936 -2.147 1.00 0.00 H new ATOM 0 HG LEU A 39 0.164 -3.060 0.618 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.280 -3.919 -0.295 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.863 -4.682 -1.056 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.772 -3.424 -1.927 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.139 -1.596 0.578 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.621 -0.948 -0.997 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.620 -0.677 0.449 1.00 0.00 H new ATOM 557 N GLN A 40 -3.093 -1.340 -2.645 1.00 0.00 N ATOM 558 CA GLN A 40 -3.821 -0.636 -3.687 1.00 0.00 C ATOM 559 C GLN A 40 -4.777 0.387 -3.068 1.00 0.00 C ATOM 560 O GLN A 40 -4.694 1.577 -3.366 1.00 0.00 O ATOM 561 CB GLN A 40 -4.576 -1.617 -4.586 1.00 0.00 C ATOM 562 CG GLN A 40 -4.340 -1.298 -6.064 1.00 0.00 C ATOM 563 CD GLN A 40 -5.502 -1.799 -6.925 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.558 -1.194 -7.001 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.248 -2.936 -7.567 1.00 0.00 N ATOM 0 H GLN A 40 -3.052 -2.352 -2.762 1.00 0.00 H new ATOM 0 HA GLN A 40 -3.102 -0.103 -4.309 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.250 -2.635 -4.373 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.643 -1.571 -4.366 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.224 -0.222 -6.194 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.411 -1.761 -6.396 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.342 -3.391 -7.459 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.960 -3.353 -8.167 1.00 0.00 H new ATOM 574 N ALA A 41 -5.662 -0.115 -2.219 1.00 0.00 N ATOM 575 CA ALA A 41 -6.631 0.740 -1.557 1.00 0.00 C ATOM 576 C ALA A 41 -5.899 1.883 -0.851 1.00 0.00 C ATOM 577 O ALA A 41 -6.494 2.918 -0.557 1.00 0.00 O ATOM 578 CB ALA A 41 -7.474 -0.096 -0.592 1.00 0.00 C ATOM 0 H ALA A 41 -5.728 -1.103 -1.975 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.311 1.184 -2.284 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.202 0.546 -0.095 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.997 -0.875 -1.147 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.825 -0.555 0.154 1.00 0.00 H new ATOM 584 N ALA A 42 -4.618 1.657 -0.600 1.00 0.00 N ATOM 585 CA ALA A 42 -3.798 2.655 0.065 1.00 0.00 C ATOM 586 C ALA A 42 -2.837 3.278 -0.949 1.00 0.00 C ATOM 587 O ALA A 42 -1.764 3.754 -0.582 1.00 0.00 O ATOM 588 CB ALA A 42 -3.065 2.011 1.244 1.00 0.00 C ATOM 0 H ALA A 42 -4.128 0.797 -0.845 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.419 3.456 0.466 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.450 2.760 1.743 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.793 1.610 1.950 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.430 1.203 0.880 1.00 0.00 H new ATOM 594 N HIS A 43 -3.256 3.254 -2.206 1.00 0.00 N ATOM 595 CA HIS A 43 -2.446 3.811 -3.276 1.00 0.00 C ATOM 596 C HIS A 43 -1.050 3.185 -3.241 1.00 0.00 C ATOM 597 O HIS A 43 -0.089 3.774 -3.733 1.00 0.00 O ATOM 598 CB HIS A 43 -2.413 5.338 -3.194 1.00 0.00 C ATOM 599 CG HIS A 43 -3.483 5.929 -2.308 1.00 0.00 C ATOM 600 ND1 HIS A 43 -4.823 5.939 -2.656 1.00 0.00 N ATOM 601 CD2 HIS A 43 -3.398 6.529 -1.086 1.00 0.00 C ATOM 602 CE1 HIS A 43 -5.504 6.521 -1.680 1.00 0.00 C ATOM 603 NE2 HIS A 43 -4.619 6.887 -0.708 1.00 0.00 N ATOM 0 H HIS A 43 -4.146 2.857 -2.507 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.892 3.567 -4.240 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.436 5.651 -2.825 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -2.520 5.748 -4.198 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -2.491 6.686 -0.522 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -6.572 6.678 -1.658 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -4.857 7.358 0.165 1.00 0.00 H new ATOM 611 N TRP A 44 -0.983 1.998 -2.655 1.00 0.00 N ATOM 612 CA TRP A 44 0.279 1.286 -2.549 1.00 0.00 C ATOM 613 C TRP A 44 1.168 2.043 -1.560 1.00 0.00 C ATOM 614 O TRP A 44 2.393 1.971 -1.641 1.00 0.00 O ATOM 615 CB TRP A 44 0.928 1.113 -3.924 1.00 0.00 C ATOM 616 CG TRP A 44 0.079 0.316 -4.917 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.951 0.750 -5.656 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.230 -1.080 -5.250 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.473 -0.260 -6.439 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.732 -1.408 -6.184 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.148 -2.034 -4.779 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.868 -2.692 -6.726 1.00 0.00 C ATOM 623 CZ3 TRP A 44 1.000 -3.312 -5.330 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.037 -3.658 -6.271 1.00 0.00 C ATOM 0 H TRP A 44 -1.782 1.512 -2.249 1.00 0.00 H new ATOM 0 HA TRP A 44 0.121 0.276 -2.172 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.132 2.098 -4.345 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.889 0.614 -3.801 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.326 1.763 -5.641 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.258 -0.179 -7.085 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.908 -1.799 -4.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.630 -2.924 -7.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.681 -4.083 -5.001 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.013 -4.668 -6.650 1.00 0.00 H new ATOM 635 N GLN A 45 0.516 2.751 -0.650 1.00 0.00 N ATOM 636 CA GLN A 45 1.232 3.520 0.354 1.00 0.00 C ATOM 637 C GLN A 45 1.523 2.652 1.580 1.00 0.00 C ATOM 638 O GLN A 45 0.882 2.803 2.618 1.00 0.00 O ATOM 639 CB GLN A 45 0.449 4.775 0.744 1.00 0.00 C ATOM 640 CG GLN A 45 0.331 5.738 -0.439 1.00 0.00 C ATOM 641 CD GLN A 45 1.685 5.932 -1.126 1.00 0.00 C ATOM 642 OE1 GLN A 45 1.952 5.024 -2.060 1.00 0.00 O flip ATOM 643 NE2 GLN A 45 2.437 6.844 -0.827 1.00 0.00 N flip ATOM 0 H GLN A 45 -0.500 2.809 -0.587 1.00 0.00 H new ATOM 0 HA GLN A 45 2.182 3.842 -0.072 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.546 4.494 1.090 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.946 5.274 1.576 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.393 5.351 -1.156 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.046 6.700 -0.093 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.170 7.507 -0.100 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.333 6.944 -1.304 1.00 0.00 H new ATOM 652 N PHE A 46 2.492 1.763 1.418 1.00 0.00 N ATOM 653 CA PHE A 46 2.876 0.871 2.499 1.00 0.00 C ATOM 654 C PHE A 46 2.738 1.563 3.857 1.00 0.00 C ATOM 655 O PHE A 46 1.934 1.147 4.690 1.00 0.00 O ATOM 656 CB PHE A 46 4.344 0.503 2.275 1.00 0.00 C ATOM 657 CG PHE A 46 4.763 -0.813 2.933 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.425 -1.065 4.226 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.475 -1.731 2.226 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.814 -2.286 4.838 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.864 -2.953 2.837 1.00 0.00 C ATOM 662 CZ PHE A 46 5.525 -3.204 4.130 1.00 0.00 C ATOM 0 H PHE A 46 3.022 1.641 0.555 1.00 0.00 H new ATOM 0 HA PHE A 46 2.232 -0.008 2.502 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.532 0.437 1.203 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.972 1.306 2.660 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.860 -0.336 4.788 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.745 -1.531 1.200 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.545 -2.485 5.865 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.429 -3.682 2.275 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.821 -4.133 4.595 1.00 0.00 H new ATOM 672 N GLU A 47 3.533 2.607 4.037 1.00 0.00 N ATOM 673 CA GLU A 47 3.510 3.360 5.279 1.00 0.00 C ATOM 674 C GLU A 47 2.068 3.568 5.746 1.00 0.00 C ATOM 675 O GLU A 47 1.644 2.983 6.742 1.00 0.00 O ATOM 676 CB GLU A 47 4.233 4.699 5.121 1.00 0.00 C ATOM 677 CG GLU A 47 5.749 4.519 5.222 1.00 0.00 C ATOM 678 CD GLU A 47 6.471 5.334 4.148 1.00 0.00 C ATOM 679 OE1 GLU A 47 6.371 6.578 4.216 1.00 0.00 O ATOM 680 OE2 GLU A 47 7.107 4.694 3.282 1.00 0.00 O ATOM 0 H GLU A 47 4.198 2.949 3.343 1.00 0.00 H new ATOM 0 HA GLU A 47 4.039 2.786 6.040 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.979 5.142 4.158 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.894 5.393 5.890 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.091 4.829 6.210 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.001 3.464 5.114 1.00 0.00 H new ATOM 687 N THR A 48 1.353 4.403 5.006 1.00 0.00 N ATOM 688 CA THR A 48 -0.032 4.695 5.332 1.00 0.00 C ATOM 689 C THR A 48 -0.825 3.397 5.500 1.00 0.00 C ATOM 690 O THR A 48 -1.476 3.192 6.523 1.00 0.00 O ATOM 691 CB THR A 48 -0.591 5.612 4.242 1.00 0.00 C ATOM 692 OG1 THR A 48 0.070 6.855 4.461 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.072 5.936 4.453 1.00 0.00 C ATOM 0 H THR A 48 1.708 4.887 4.181 1.00 0.00 H new ATOM 0 HA THR A 48 -0.113 5.214 6.287 1.00 0.00 H new ATOM 0 HB THR A 48 -0.457 5.142 3.268 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.233 7.508 3.796 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.419 6.589 3.653 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.651 5.013 4.445 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.202 6.437 5.412 1.00 0.00 H new ATOM 701 N ALA A 49 -0.744 2.555 4.480 1.00 0.00 N ATOM 702 CA ALA A 49 -1.446 1.283 4.503 1.00 0.00 C ATOM 703 C ALA A 49 -1.249 0.621 5.868 1.00 0.00 C ATOM 704 O ALA A 49 -2.219 0.331 6.567 1.00 0.00 O ATOM 705 CB ALA A 49 -0.950 0.406 3.352 1.00 0.00 C ATOM 0 H ALA A 49 -0.203 2.729 3.633 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.516 1.432 4.361 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.476 -0.548 3.369 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.140 0.909 2.404 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.120 0.232 3.462 1.00 0.00 H new ATOM 711 N LEU A 50 0.013 0.400 6.206 1.00 0.00 N ATOM 712 CA LEU A 50 0.349 -0.223 7.475 1.00 0.00 C ATOM 713 C LEU A 50 -0.292 0.572 8.614 1.00 0.00 C ATOM 714 O LEU A 50 -0.983 0.005 9.459 1.00 0.00 O ATOM 715 CB LEU A 50 1.865 -0.379 7.610 1.00 0.00 C ATOM 716 CG LEU A 50 2.355 -1.715 8.173 1.00 0.00 C ATOM 717 CD1 LEU A 50 2.026 -2.865 7.219 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.847 -1.655 8.506 1.00 0.00 C ATOM 0 H LEU A 50 0.815 0.641 5.623 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.058 -1.233 7.523 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.314 -0.235 6.627 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.237 0.421 8.250 1.00 0.00 H new ATOM 0 HG LEU A 50 1.825 -1.909 9.105 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.385 -3.803 7.643 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.947 -2.921 7.075 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.512 -2.691 6.259 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.170 -2.617 8.904 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.413 -1.428 7.602 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.023 -0.877 9.249 1.00 0.00 H new ATOM 730 N SER A 51 -0.039 1.872 8.600 1.00 0.00 N ATOM 731 CA SER A 51 -0.583 2.751 9.622 1.00 0.00 C ATOM 732 C SER A 51 -2.092 2.532 9.752 1.00 0.00 C ATOM 733 O SER A 51 -2.603 2.354 10.857 1.00 0.00 O ATOM 734 CB SER A 51 -0.285 4.217 9.303 1.00 0.00 C ATOM 735 OG SER A 51 0.972 4.634 9.828 1.00 0.00 O ATOM 0 H SER A 51 0.535 2.338 7.898 1.00 0.00 H new ATOM 0 HA SER A 51 -0.104 2.509 10.571 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.292 4.361 8.223 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.076 4.845 9.714 1.00 0.00 H new ATOM 0 HG SER A 51 1.125 5.575 9.601 1.00 0.00 H new ATOM 741 N THR A 52 -2.761 2.551 8.609 1.00 0.00 N ATOM 742 CA THR A 52 -4.201 2.356 8.582 1.00 0.00 C ATOM 743 C THR A 52 -4.556 0.938 9.033 1.00 0.00 C ATOM 744 O THR A 52 -5.162 0.752 10.087 1.00 0.00 O ATOM 745 CB THR A 52 -4.696 2.688 7.172 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.618 4.109 7.102 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.185 2.387 6.989 1.00 0.00 C ATOM 0 H THR A 52 -2.333 2.698 7.695 1.00 0.00 H new ATOM 0 HA THR A 52 -4.704 3.021 9.284 1.00 0.00 H new ATOM 0 HB THR A 52 -4.118 2.121 6.442 1.00 0.00 H new ATOM 0 HG1 THR A 52 -4.919 4.410 6.219 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.485 2.640 5.972 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.367 1.327 7.168 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.766 2.979 7.697 1.00 0.00 H new ATOM 755 N PHE A 53 -4.164 -0.025 8.212 1.00 0.00 N ATOM 756 CA PHE A 53 -4.433 -1.421 8.514 1.00 0.00 C ATOM 757 C PHE A 53 -4.284 -1.697 10.011 1.00 0.00 C ATOM 758 O PHE A 53 -5.044 -2.479 10.580 1.00 0.00 O ATOM 759 CB PHE A 53 -3.401 -2.251 7.749 1.00 0.00 C ATOM 760 CG PHE A 53 -3.267 -3.691 8.248 1.00 0.00 C ATOM 761 CD1 PHE A 53 -4.334 -4.532 8.190 1.00 0.00 C ATOM 762 CD2 PHE A 53 -2.081 -4.130 8.748 1.00 0.00 C ATOM 763 CE1 PHE A 53 -4.210 -5.869 8.653 1.00 0.00 C ATOM 764 CE2 PHE A 53 -1.958 -5.467 9.211 1.00 0.00 C ATOM 765 CZ PHE A 53 -3.025 -6.308 9.154 1.00 0.00 C ATOM 0 H PHE A 53 -3.662 0.134 7.338 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.453 -1.674 8.225 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.673 -2.267 6.694 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.430 -1.761 7.821 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -5.276 -4.183 7.792 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.233 -3.462 8.793 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -5.057 -6.537 8.607 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -1.016 -5.816 9.609 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.931 -7.324 9.507 1.00 0.00 H new ATOM 775 N PHE A 54 -3.300 -1.039 10.606 1.00 0.00 N ATOM 776 CA PHE A 54 -3.042 -1.204 12.027 1.00 0.00 C ATOM 777 C PHE A 54 -4.101 -0.484 12.864 1.00 0.00 C ATOM 778 O PHE A 54 -4.807 -1.112 13.652 1.00 0.00 O ATOM 779 CB PHE A 54 -1.675 -0.578 12.308 1.00 0.00 C ATOM 780 CG PHE A 54 -0.510 -1.567 12.235 1.00 0.00 C ATOM 781 CD1 PHE A 54 -0.259 -2.238 11.078 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.274 -1.777 13.325 1.00 0.00 C ATOM 783 CE1 PHE A 54 0.821 -3.156 11.009 1.00 0.00 C ATOM 784 CE2 PHE A 54 1.355 -2.695 13.257 1.00 0.00 C ATOM 785 CZ PHE A 54 1.606 -3.365 12.100 1.00 0.00 C ATOM 0 H PHE A 54 -2.672 -0.391 10.131 1.00 0.00 H new ATOM 0 HA PHE A 54 -3.068 -2.262 12.290 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.501 0.226 11.593 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.691 -0.124 13.299 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.882 -2.072 10.212 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.075 -1.245 14.244 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.020 -3.688 10.091 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.978 -2.861 14.124 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.429 -4.063 12.048 1.00 0.00 H new