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 Single : A 17 HIS : no HE2:sc= -10.9! C(o=-11!,f=-13!) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 MET CE :methyl 163:sc= -3.1 (180deg=-5.09!) USER MOD Single : A 22 ASN : amide:sc= -0.396 K(o=-0.4,f=-2.9!) USER MOD Single : A 23 GLN : amide:sc= -0.193 X(o=-0.19,f=0) USER MOD Single : A 30 CYS SG : rot 180:sc= 0.0396 USER MOD Single : A 34 GLN : amide:sc= -0.444 X(o=-0.44,f=-0.43) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.303 K(o=-0.3,f=-3.3!) USER MOD Single : A 40 GLN : amide:sc= -0.0249 X(o=-0.025,f=-0.16) USER MOD Single : A 43 HIS : no HD1:sc= -0.787 X(o=-0.79,f=-0.49) USER MOD Single : A 45 GLN : amide:sc= -2.86 K(o=-2.9,f=-0.88) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 14 7.154 -4.150 -11.445 1.00 0.00 N ATOM 154 CA GLU A 14 6.369 -5.278 -10.970 1.00 0.00 C ATOM 155 C GLU A 14 7.030 -5.904 -9.741 1.00 0.00 C ATOM 156 O GLU A 14 6.409 -6.013 -8.685 1.00 0.00 O ATOM 157 CB GLU A 14 6.176 -6.316 -12.077 1.00 0.00 C ATOM 158 CG GLU A 14 5.176 -7.393 -11.651 1.00 0.00 C ATOM 159 CD GLU A 14 3.971 -7.425 -12.594 1.00 0.00 C ATOM 160 OE1 GLU A 14 4.206 -7.344 -13.819 1.00 0.00 O ATOM 161 OE2 GLU A 14 2.842 -7.531 -12.068 1.00 0.00 O ATOM 0 HA GLU A 14 5.383 -4.914 -10.682 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.822 -5.825 -12.983 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.133 -6.778 -12.318 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.665 -8.367 -11.646 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.840 -7.200 -10.632 1.00 0.00 H new ATOM 168 N LEU A 15 8.282 -6.300 -9.918 1.00 0.00 N ATOM 169 CA LEU A 15 9.034 -6.912 -8.837 1.00 0.00 C ATOM 170 C LEU A 15 8.743 -6.167 -7.533 1.00 0.00 C ATOM 171 O LEU A 15 8.217 -6.749 -6.585 1.00 0.00 O ATOM 172 CB LEU A 15 10.522 -6.978 -9.188 1.00 0.00 C ATOM 173 CG LEU A 15 11.115 -8.381 -9.336 1.00 0.00 C ATOM 174 CD1 LEU A 15 10.414 -9.157 -10.452 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.629 -8.316 -9.546 1.00 0.00 C ATOM 0 H LEU A 15 8.795 -6.209 -10.795 1.00 0.00 H new ATOM 0 HA LEU A 15 8.718 -7.945 -8.692 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.679 -6.438 -10.122 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.081 -6.449 -8.416 1.00 0.00 H new ATOM 0 HG LEU A 15 10.942 -8.926 -8.408 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.854 -10.151 -10.536 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.353 -9.249 -10.220 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.535 -8.625 -11.396 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.026 -9.326 -9.648 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.847 -7.747 -10.450 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.095 -7.828 -8.690 1.00 0.00 H new ATOM 187 N ARG A 16 9.097 -4.890 -7.526 1.00 0.00 N ATOM 188 CA ARG A 16 8.880 -4.059 -6.354 1.00 0.00 C ATOM 189 C ARG A 16 7.538 -4.400 -5.703 1.00 0.00 C ATOM 190 O ARG A 16 7.491 -4.785 -4.536 1.00 0.00 O ATOM 191 CB ARG A 16 8.899 -2.574 -6.721 1.00 0.00 C ATOM 192 CG ARG A 16 9.139 -1.706 -5.484 1.00 0.00 C ATOM 193 CD ARG A 16 7.838 -1.483 -4.710 1.00 0.00 C ATOM 194 NE ARG A 16 7.789 -0.098 -4.192 1.00 0.00 N ATOM 195 CZ ARG A 16 7.431 0.966 -4.924 1.00 0.00 C ATOM 196 NH1 ARG A 16 7.089 0.810 -6.210 1.00 0.00 N ATOM 197 NH2 ARG A 16 7.416 2.186 -4.370 1.00 0.00 N ATOM 0 H ARG A 16 9.533 -4.411 -8.314 1.00 0.00 H new ATOM 0 HA ARG A 16 9.689 -4.258 -5.651 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.681 -2.388 -7.457 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.952 -2.298 -7.185 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.874 -2.184 -4.837 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.557 -0.745 -5.785 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.982 -1.668 -5.360 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.770 -2.192 -3.884 1.00 0.00 H new ATOM 0 HE ARG A 16 8.044 0.057 -3.217 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.101 -0.119 -6.632 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.817 1.620 -6.767 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.677 2.305 -3.391 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.144 2.996 -4.927 1.00 0.00 H new ATOM 211 N HIS A 17 6.481 -4.246 -6.486 1.00 0.00 N ATOM 212 CA HIS A 17 5.142 -4.533 -6.000 1.00 0.00 C ATOM 213 C HIS A 17 5.151 -5.845 -5.214 1.00 0.00 C ATOM 214 O HIS A 17 4.986 -5.843 -3.995 1.00 0.00 O ATOM 215 CB HIS A 17 4.136 -4.540 -7.153 1.00 0.00 C ATOM 216 CG HIS A 17 3.037 -5.565 -7.003 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.425 -6.173 -8.085 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.447 -6.082 -5.887 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.510 -7.016 -7.630 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.525 -6.958 -6.267 1.00 0.00 N ATOM 0 H HIS A 17 6.524 -3.926 -7.454 1.00 0.00 H new ATOM 0 HA HIS A 17 4.822 -3.744 -5.319 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.687 -3.550 -7.236 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.669 -4.727 -8.085 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.642 -6.001 -9.067 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.689 -5.822 -4.867 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.866 -7.639 -8.232 1.00 0.00 H new ATOM 228 N GLN A 18 5.346 -6.934 -5.943 1.00 0.00 N ATOM 229 CA GLN A 18 5.379 -8.250 -5.328 1.00 0.00 C ATOM 230 C GLN A 18 6.144 -8.198 -4.004 1.00 0.00 C ATOM 231 O GLN A 18 5.624 -8.604 -2.966 1.00 0.00 O ATOM 232 CB GLN A 18 5.992 -9.282 -6.276 1.00 0.00 C ATOM 233 CG GLN A 18 5.314 -10.644 -6.117 1.00 0.00 C ATOM 234 CD GLN A 18 5.922 -11.675 -7.070 1.00 0.00 C ATOM 235 OE1 GLN A 18 6.800 -12.444 -6.716 1.00 0.00 O ATOM 236 NE2 GLN A 18 5.407 -11.647 -8.296 1.00 0.00 N ATOM 0 H GLN A 18 5.483 -6.932 -6.954 1.00 0.00 H new ATOM 0 HA GLN A 18 4.355 -8.559 -5.121 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.891 -8.940 -7.306 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.059 -9.377 -6.075 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.419 -10.988 -5.088 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.246 -10.548 -6.313 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.673 -10.977 -8.526 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.746 -12.296 -9.006 1.00 0.00 H new ATOM 245 N VAL A 19 7.368 -7.696 -4.084 1.00 0.00 N ATOM 246 CA VAL A 19 8.210 -7.587 -2.905 1.00 0.00 C ATOM 247 C VAL A 19 7.431 -6.886 -1.790 1.00 0.00 C ATOM 248 O VAL A 19 7.305 -7.417 -0.688 1.00 0.00 O ATOM 249 CB VAL A 19 9.517 -6.874 -3.260 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.359 -6.618 -2.008 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.309 -7.668 -4.301 1.00 0.00 C ATOM 0 H VAL A 19 7.796 -7.360 -4.947 1.00 0.00 H new ATOM 0 HA VAL A 19 8.484 -8.576 -2.538 1.00 0.00 H new ATOM 0 HB VAL A 19 9.264 -5.908 -3.697 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.282 -6.110 -2.288 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.798 -5.993 -1.313 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.598 -7.568 -1.530 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.233 -7.140 -4.536 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.546 -8.655 -3.903 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.713 -7.776 -5.207 1.00 0.00 H new ATOM 261 N MET A 20 6.928 -5.704 -2.116 1.00 0.00 N ATOM 262 CA MET A 20 6.165 -4.925 -1.156 1.00 0.00 C ATOM 263 C MET A 20 5.106 -5.789 -0.468 1.00 0.00 C ATOM 264 O MET A 20 5.176 -6.021 0.738 1.00 0.00 O ATOM 265 CB MET A 20 5.485 -3.757 -1.872 1.00 0.00 C ATOM 266 CG MET A 20 6.255 -2.454 -1.649 1.00 0.00 C ATOM 267 SD MET A 20 5.534 -1.144 -2.623 1.00 0.00 S ATOM 268 CE MET A 20 3.801 -1.471 -2.350 1.00 0.00 C ATOM 0 H MET A 20 7.034 -5.267 -3.032 1.00 0.00 H new ATOM 0 HA MET A 20 6.849 -4.548 -0.396 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.421 -3.968 -2.940 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.464 -3.647 -1.507 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.235 -2.186 -0.593 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.301 -2.589 -1.924 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.217 -0.593 -2.626 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.490 -2.319 -2.960 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.636 -1.701 -1.297 1.00 0.00 H new ATOM 278 N ILE A 21 4.148 -6.241 -1.264 1.00 0.00 N ATOM 279 CA ILE A 21 3.076 -7.074 -0.747 1.00 0.00 C ATOM 280 C ILE A 21 3.658 -8.102 0.224 1.00 0.00 C ATOM 281 O ILE A 21 3.290 -8.130 1.398 1.00 0.00 O ATOM 282 CB ILE A 21 2.278 -7.695 -1.896 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.394 -6.649 -2.578 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.471 -8.901 -1.413 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.582 -7.275 -3.714 1.00 0.00 C ATOM 0 H ILE A 21 4.092 -6.046 -2.264 1.00 0.00 H new ATOM 0 HA ILE A 21 2.363 -6.472 -0.184 1.00 0.00 H new ATOM 0 HB ILE A 21 2.982 -8.058 -2.645 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.720 -6.204 -1.846 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.014 -5.843 -2.971 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.913 -9.324 -2.249 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.148 -9.654 -1.011 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.776 -8.586 -0.635 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.038 -6.510 -4.182 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.260 -7.697 -4.456 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.055 -8.064 -3.314 1.00 0.00 H new ATOM 297 N ASN A 22 4.556 -8.922 -0.300 1.00 0.00 N ATOM 298 CA ASN A 22 5.193 -9.950 0.506 1.00 0.00 C ATOM 299 C ASN A 22 5.671 -9.335 1.823 1.00 0.00 C ATOM 300 O ASN A 22 5.453 -9.903 2.892 1.00 0.00 O ATOM 301 CB ASN A 22 6.410 -10.537 -0.211 1.00 0.00 C ATOM 302 CG ASN A 22 6.253 -12.046 -0.412 1.00 0.00 C ATOM 303 OD1 ASN A 22 5.346 -12.676 0.105 1.00 0.00 O ATOM 304 ND2 ASN A 22 7.184 -12.587 -1.192 1.00 0.00 N ATOM 0 H ASN A 22 4.858 -8.896 -1.274 1.00 0.00 H new ATOM 0 HA ASN A 22 4.463 -10.740 0.683 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.538 -10.049 -1.177 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.311 -10.336 0.369 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.166 -13.588 -1.389 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.916 -12.001 -1.593 1.00 0.00 H new ATOM 311 N GLN A 23 6.314 -8.183 1.702 1.00 0.00 N ATOM 312 CA GLN A 23 6.825 -7.486 2.870 1.00 0.00 C ATOM 313 C GLN A 23 5.676 -7.106 3.807 1.00 0.00 C ATOM 314 O GLN A 23 5.580 -7.624 4.918 1.00 0.00 O ATOM 315 CB GLN A 23 7.630 -6.250 2.462 1.00 0.00 C ATOM 316 CG GLN A 23 9.126 -6.567 2.400 1.00 0.00 C ATOM 317 CD GLN A 23 9.955 -5.283 2.328 1.00 0.00 C ATOM 318 OE1 GLN A 23 10.611 -4.883 3.276 1.00 0.00 O ATOM 319 NE2 GLN A 23 9.891 -4.662 1.154 1.00 0.00 N ATOM 0 H GLN A 23 6.493 -7.715 0.814 1.00 0.00 H new ATOM 0 HA GLN A 23 7.497 -8.158 3.404 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.289 -5.894 1.490 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.454 -5.445 3.176 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.416 -7.143 3.279 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.334 -7.188 1.529 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.323 -5.051 0.402 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.410 -3.797 1.006 1.00 0.00 H new ATOM 328 N PHE A 24 4.833 -6.206 3.323 1.00 0.00 N ATOM 329 CA PHE A 24 3.695 -5.752 4.103 1.00 0.00 C ATOM 330 C PHE A 24 3.021 -6.922 4.822 1.00 0.00 C ATOM 331 O PHE A 24 2.726 -6.836 6.014 1.00 0.00 O ATOM 332 CB PHE A 24 2.699 -5.131 3.121 1.00 0.00 C ATOM 333 CG PHE A 24 1.654 -4.229 3.781 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.569 -4.778 4.389 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.811 -2.878 3.760 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.401 -3.941 5.002 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.841 -2.041 4.373 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.245 -2.590 4.981 1.00 0.00 C ATOM 0 H PHE A 24 4.915 -5.779 2.400 1.00 0.00 H new ATOM 0 HA PHE A 24 4.023 -5.037 4.858 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.249 -4.551 2.380 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.187 -5.930 2.584 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.445 -5.851 4.406 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.673 -2.442 3.277 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.263 -4.377 5.485 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.966 -0.968 4.356 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.983 -1.954 5.447 1.00 0.00 H new ATOM 348 N VAL A 25 2.797 -7.988 4.069 1.00 0.00 N ATOM 349 CA VAL A 25 2.164 -9.174 4.620 1.00 0.00 C ATOM 350 C VAL A 25 3.009 -9.707 5.779 1.00 0.00 C ATOM 351 O VAL A 25 2.471 -10.124 6.803 1.00 0.00 O ATOM 352 CB VAL A 25 1.942 -10.210 3.516 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.290 -11.476 4.075 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.111 -9.624 2.373 1.00 0.00 C ATOM 0 H VAL A 25 3.043 -8.056 3.081 1.00 0.00 H new ATOM 0 HA VAL A 25 1.180 -8.930 5.021 1.00 0.00 H new ATOM 0 HB VAL A 25 2.917 -10.485 3.114 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.143 -12.196 3.270 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.936 -11.911 4.838 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.326 -11.224 4.516 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.968 -10.381 1.602 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.140 -9.307 2.754 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.632 -8.766 1.947 1.00 0.00 H new ATOM 364 N LEU A 26 4.318 -9.675 5.578 1.00 0.00 N ATOM 365 CA LEU A 26 5.243 -10.150 6.593 1.00 0.00 C ATOM 366 C LEU A 26 5.278 -9.151 7.751 1.00 0.00 C ATOM 367 O LEU A 26 5.121 -9.532 8.910 1.00 0.00 O ATOM 368 CB LEU A 26 6.616 -10.429 5.979 1.00 0.00 C ATOM 369 CG LEU A 26 6.872 -11.870 5.534 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.240 -12.002 4.862 1.00 0.00 C ATOM 371 CD2 LEU A 26 6.714 -12.841 6.706 1.00 0.00 C ATOM 0 H LEU A 26 4.760 -9.327 4.727 1.00 0.00 H new ATOM 0 HA LEU A 26 4.904 -11.102 7.002 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.746 -9.775 5.117 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.380 -10.153 6.706 1.00 0.00 H new ATOM 0 HG LEU A 26 6.121 -12.136 4.790 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.397 -13.036 4.555 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.279 -11.354 3.986 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.020 -11.710 5.565 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.901 -13.859 6.363 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.427 -12.585 7.489 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.701 -12.772 7.102 1.00 0.00 H new ATOM 383 N ALA A 27 5.487 -7.891 7.398 1.00 0.00 N ATOM 384 CA ALA A 27 5.545 -6.834 8.393 1.00 0.00 C ATOM 385 C ALA A 27 4.403 -7.018 9.394 1.00 0.00 C ATOM 386 O ALA A 27 4.637 -7.126 10.596 1.00 0.00 O ATOM 387 CB ALA A 27 5.497 -5.473 7.696 1.00 0.00 C ATOM 0 H ALA A 27 5.618 -7.578 6.436 1.00 0.00 H new ATOM 0 HA ALA A 27 6.481 -6.882 8.949 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.540 -4.680 8.443 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.346 -5.381 7.019 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.570 -5.387 7.129 1.00 0.00 H new ATOM 393 N ALA A 28 3.190 -7.049 8.860 1.00 0.00 N ATOM 394 CA ALA A 28 2.011 -7.218 9.691 1.00 0.00 C ATOM 395 C ALA A 28 1.784 -8.709 9.949 1.00 0.00 C ATOM 396 O ALA A 28 2.110 -9.213 11.022 1.00 0.00 O ATOM 397 CB ALA A 28 0.810 -6.554 9.014 1.00 0.00 C ATOM 0 H ALA A 28 2.999 -6.960 7.862 1.00 0.00 H new ATOM 0 HA ALA A 28 2.150 -6.733 10.657 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.075 -6.681 9.637 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.010 -5.491 8.879 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.638 -7.017 8.042 1.00 0.00 H new ATOM 403 N GLY A 29 1.225 -9.372 8.947 1.00 0.00 N ATOM 404 CA GLY A 29 0.951 -10.795 9.052 1.00 0.00 C ATOM 405 C GLY A 29 -0.483 -11.110 8.621 1.00 0.00 C ATOM 406 O GLY A 29 -1.173 -11.893 9.272 1.00 0.00 O ATOM 0 H GLY A 29 0.954 -8.950 8.059 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.652 -11.351 8.430 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.106 -11.124 10.079 1.00 0.00 H new ATOM 410 N CYS A 30 -0.889 -10.484 7.526 1.00 0.00 N ATOM 411 CA CYS A 30 -2.228 -10.688 7.000 1.00 0.00 C ATOM 412 C CYS A 30 -2.124 -11.557 5.745 1.00 0.00 C ATOM 413 O CYS A 30 -1.041 -12.026 5.399 1.00 0.00 O ATOM 414 CB CYS A 30 -2.933 -9.359 6.717 1.00 0.00 C ATOM 415 SG CYS A 30 -1.946 -8.365 5.540 1.00 0.00 S ATOM 0 H CYS A 30 -0.314 -9.835 6.989 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.840 -11.198 7.744 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.925 -9.545 6.306 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.071 -8.806 7.646 1.00 0.00 H new ATOM 0 HG CYS A 30 -2.554 -7.240 5.305 1.00 0.00 H new ATOM 421 N ALA A 31 -3.265 -11.745 5.098 1.00 0.00 N ATOM 422 CA ALA A 31 -3.315 -12.549 3.889 1.00 0.00 C ATOM 423 C ALA A 31 -2.584 -11.816 2.763 1.00 0.00 C ATOM 424 O ALA A 31 -2.787 -10.619 2.562 1.00 0.00 O ATOM 425 CB ALA A 31 -4.774 -12.851 3.538 1.00 0.00 C ATOM 0 H ALA A 31 -4.161 -11.354 5.388 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.811 -13.504 4.041 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.813 -13.454 2.631 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.240 -13.398 4.358 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.310 -11.916 3.375 1.00 0.00 H new ATOM 431 N ALA A 32 -1.750 -12.564 2.057 1.00 0.00 N ATOM 432 CA ALA A 32 -0.987 -12.001 0.956 1.00 0.00 C ATOM 433 C ALA A 32 -1.919 -11.173 0.067 1.00 0.00 C ATOM 434 O ALA A 32 -1.541 -10.103 -0.408 1.00 0.00 O ATOM 435 CB ALA A 32 -0.295 -13.126 0.185 1.00 0.00 C ATOM 0 H ALA A 32 -1.585 -13.556 2.226 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.209 -11.336 1.330 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.277 -12.703 -0.641 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.377 -13.665 0.853 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.045 -13.813 -0.208 1.00 0.00 H new ATOM 441 N ASP A 33 -3.118 -11.700 -0.130 1.00 0.00 N ATOM 442 CA ASP A 33 -4.106 -11.023 -0.953 1.00 0.00 C ATOM 443 C ASP A 33 -4.388 -9.638 -0.368 1.00 0.00 C ATOM 444 O ASP A 33 -4.244 -8.628 -1.056 1.00 0.00 O ATOM 445 CB ASP A 33 -5.424 -11.800 -0.983 1.00 0.00 C ATOM 446 CG ASP A 33 -5.989 -12.061 -2.380 1.00 0.00 C ATOM 447 OD1 ASP A 33 -5.582 -11.323 -3.304 1.00 0.00 O ATOM 448 OD2 ASP A 33 -6.815 -12.993 -2.494 1.00 0.00 O ATOM 0 H ASP A 33 -3.428 -12.588 0.266 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.708 -10.949 -1.965 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.276 -12.757 -0.483 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.166 -11.250 -0.404 1.00 0.00 H new ATOM 453 N GLN A 34 -4.785 -9.634 0.896 1.00 0.00 N ATOM 454 CA GLN A 34 -5.089 -8.389 1.581 1.00 0.00 C ATOM 455 C GLN A 34 -4.092 -7.302 1.173 1.00 0.00 C ATOM 456 O GLN A 34 -4.490 -6.217 0.751 1.00 0.00 O ATOM 457 CB GLN A 34 -5.094 -8.585 3.099 1.00 0.00 C ATOM 458 CG GLN A 34 -6.388 -9.260 3.559 1.00 0.00 C ATOM 459 CD GLN A 34 -7.607 -8.403 3.213 1.00 0.00 C ATOM 460 OE1 GLN A 34 -7.820 -7.332 3.757 1.00 0.00 O ATOM 461 NE2 GLN A 34 -8.393 -8.933 2.280 1.00 0.00 N ATOM 0 H GLN A 34 -4.903 -10.473 1.464 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.088 -8.069 1.285 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.238 -9.192 3.394 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.987 -7.620 3.595 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.480 -10.238 3.086 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.351 -9.429 4.635 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.156 -9.834 1.865 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.233 -8.438 1.979 1.00 0.00 H new ATOM 470 N ALA A 35 -2.817 -7.630 1.313 1.00 0.00 N ATOM 471 CA ALA A 35 -1.761 -6.695 0.964 1.00 0.00 C ATOM 472 C ALA A 35 -2.139 -5.962 -0.324 1.00 0.00 C ATOM 473 O ALA A 35 -2.350 -4.751 -0.314 1.00 0.00 O ATOM 474 CB ALA A 35 -0.434 -7.447 0.839 1.00 0.00 C ATOM 0 H ALA A 35 -2.491 -8.531 1.663 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.639 -5.945 1.746 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.358 -6.746 0.577 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.196 -7.925 1.789 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.518 -8.206 0.062 1.00 0.00 H new ATOM 480 N LYS A 36 -2.214 -6.728 -1.403 1.00 0.00 N ATOM 481 CA LYS A 36 -2.563 -6.167 -2.697 1.00 0.00 C ATOM 482 C LYS A 36 -3.670 -5.127 -2.514 1.00 0.00 C ATOM 483 O LYS A 36 -3.466 -3.944 -2.784 1.00 0.00 O ATOM 484 CB LYS A 36 -2.922 -7.280 -3.684 1.00 0.00 C ATOM 485 CG LYS A 36 -2.839 -6.779 -5.128 1.00 0.00 C ATOM 486 CD LYS A 36 -3.100 -7.916 -6.118 1.00 0.00 C ATOM 487 CE LYS A 36 -3.195 -7.384 -7.550 1.00 0.00 C ATOM 488 NZ LYS A 36 -2.405 -8.233 -8.471 1.00 0.00 N ATOM 0 H LYS A 36 -2.039 -7.733 -1.407 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.708 -5.650 -3.132 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.245 -8.124 -3.548 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.929 -7.643 -3.478 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.567 -5.983 -5.283 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.854 -6.351 -5.312 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.299 -8.652 -6.052 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.025 -8.428 -5.854 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.237 -7.363 -7.868 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.830 -6.358 -7.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.480 -7.859 -9.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.408 -8.232 -8.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.772 -9.206 -8.447 1.00 0.00 H new ATOM 502 N GLN A 37 -4.818 -5.605 -2.058 1.00 0.00 N ATOM 503 CA GLN A 37 -5.958 -4.731 -1.836 1.00 0.00 C ATOM 504 C GLN A 37 -5.547 -3.529 -0.984 1.00 0.00 C ATOM 505 O GLN A 37 -5.512 -2.400 -1.472 1.00 0.00 O ATOM 506 CB GLN A 37 -7.115 -5.493 -1.187 1.00 0.00 C ATOM 507 CG GLN A 37 -7.335 -6.844 -1.872 1.00 0.00 C ATOM 508 CD GLN A 37 -8.786 -6.996 -2.331 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.592 -6.085 -2.239 1.00 0.00 O ATOM 510 NE2 GLN A 37 -9.072 -8.195 -2.830 1.00 0.00 N ATOM 0 H GLN A 37 -4.984 -6.587 -1.836 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.304 -4.365 -2.803 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.905 -5.648 -0.129 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.026 -4.898 -1.247 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.667 -6.934 -2.729 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.081 -7.650 -1.184 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.349 -8.913 -2.878 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -10.014 -8.397 -3.165 1.00 0.00 H new ATOM 519 N LEU A 38 -5.245 -3.811 0.275 1.00 0.00 N ATOM 520 CA LEU A 38 -4.838 -2.767 1.200 1.00 0.00 C ATOM 521 C LEU A 38 -3.909 -1.788 0.479 1.00 0.00 C ATOM 522 O LEU A 38 -4.231 -0.609 0.340 1.00 0.00 O ATOM 523 CB LEU A 38 -4.227 -3.378 2.462 1.00 0.00 C ATOM 524 CG LEU A 38 -5.160 -3.495 3.669 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.378 -4.360 3.339 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.407 -4.011 4.897 1.00 0.00 C ATOM 0 H LEU A 38 -5.274 -4.748 0.676 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.704 -2.197 1.537 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.856 -4.373 2.217 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.364 -2.778 2.751 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.529 -2.499 3.913 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.025 -4.427 4.214 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.930 -3.911 2.513 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.048 -5.359 3.054 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.094 -4.085 5.740 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -3.990 -4.995 4.681 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.600 -3.322 5.145 1.00 0.00 H new ATOM 538 N LEU A 39 -2.774 -2.313 0.040 1.00 0.00 N ATOM 539 CA LEU A 39 -1.796 -1.499 -0.662 1.00 0.00 C ATOM 540 C LEU A 39 -2.508 -0.654 -1.720 1.00 0.00 C ATOM 541 O LEU A 39 -2.558 0.571 -1.610 1.00 0.00 O ATOM 542 CB LEU A 39 -0.677 -2.376 -1.228 1.00 0.00 C ATOM 543 CG LEU A 39 0.544 -2.569 -0.326 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.452 -3.677 -0.863 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.299 -1.251 -0.137 1.00 0.00 C ATOM 0 H LEU A 39 -2.510 -3.291 0.157 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.311 -0.807 0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.092 -3.357 -1.459 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.343 -1.942 -2.170 1.00 0.00 H new ATOM 0 HG LEU A 39 0.196 -2.886 0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.312 -3.794 -0.204 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.897 -4.614 -0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.795 -3.413 -1.864 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.162 -1.415 0.508 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.635 -0.882 -1.106 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.638 -0.516 0.322 1.00 0.00 H new ATOM 557 N GLN A 40 -3.042 -1.340 -2.720 1.00 0.00 N ATOM 558 CA GLN A 40 -3.748 -0.666 -3.796 1.00 0.00 C ATOM 559 C GLN A 40 -4.700 0.388 -3.228 1.00 0.00 C ATOM 560 O GLN A 40 -4.567 1.574 -3.526 1.00 0.00 O ATOM 561 CB GLN A 40 -4.502 -1.671 -4.670 1.00 0.00 C ATOM 562 CG GLN A 40 -4.274 -1.386 -6.156 1.00 0.00 C ATOM 563 CD GLN A 40 -5.588 -1.455 -6.935 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.583 -0.843 -6.581 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.537 -2.231 -8.014 1.00 0.00 N ATOM 0 H GLN A 40 -3.000 -2.355 -2.808 1.00 0.00 H new ATOM 0 HA GLN A 40 -3.015 -0.163 -4.426 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.171 -2.683 -4.435 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.568 -1.625 -4.447 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.827 -0.399 -6.276 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.567 -2.108 -6.564 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.672 -2.715 -8.254 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.363 -2.342 -8.602 1.00 0.00 H new ATOM 574 N ALA A 41 -5.639 -0.082 -2.421 1.00 0.00 N ATOM 575 CA ALA A 41 -6.613 0.806 -1.808 1.00 0.00 C ATOM 576 C ALA A 41 -5.880 1.927 -1.069 1.00 0.00 C ATOM 577 O ALA A 41 -6.458 2.979 -0.800 1.00 0.00 O ATOM 578 CB ALA A 41 -7.529 0.000 -0.885 1.00 0.00 C ATOM 0 H ALA A 41 -5.747 -1.067 -2.177 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.242 1.269 -2.568 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.259 0.666 -0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.048 -0.764 -1.464 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.933 -0.477 -0.107 1.00 0.00 H new ATOM 584 N ALA A 42 -4.619 1.663 -0.760 1.00 0.00 N ATOM 585 CA ALA A 42 -3.801 2.637 -0.057 1.00 0.00 C ATOM 586 C ALA A 42 -2.815 3.273 -1.039 1.00 0.00 C ATOM 587 O ALA A 42 -1.749 3.739 -0.639 1.00 0.00 O ATOM 588 CB ALA A 42 -3.096 1.957 1.119 1.00 0.00 C ATOM 0 H ALA A 42 -4.144 0.789 -0.984 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.421 3.436 0.351 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.482 2.687 1.647 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.840 1.547 1.802 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.463 1.152 0.747 1.00 0.00 H new ATOM 594 N HIS A 43 -3.205 3.270 -2.305 1.00 0.00 N ATOM 595 CA HIS A 43 -2.369 3.841 -3.347 1.00 0.00 C ATOM 596 C HIS A 43 -0.971 3.222 -3.280 1.00 0.00 C ATOM 597 O HIS A 43 -0.003 3.812 -3.757 1.00 0.00 O ATOM 598 CB HIS A 43 -2.346 5.368 -3.250 1.00 0.00 C ATOM 599 CG HIS A 43 -3.483 5.949 -2.443 1.00 0.00 C ATOM 600 ND1 HIS A 43 -4.746 6.156 -2.969 1.00 0.00 N ATOM 601 CD2 HIS A 43 -3.533 6.363 -1.145 1.00 0.00 C ATOM 602 CE1 HIS A 43 -5.514 6.673 -2.020 1.00 0.00 C ATOM 603 NE2 HIS A 43 -4.760 6.801 -0.891 1.00 0.00 N ATOM 0 H HIS A 43 -4.089 2.881 -2.633 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.788 3.603 -4.325 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.401 5.679 -2.804 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -2.377 5.786 -4.256 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -2.713 6.339 -0.442 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -6.554 6.945 -2.123 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -5.085 7.172 0.002 1.00 0.00 H new ATOM 611 N TRP A 44 -0.911 2.040 -2.684 1.00 0.00 N ATOM 612 CA TRP A 44 0.352 1.334 -2.549 1.00 0.00 C ATOM 613 C TRP A 44 1.217 2.101 -1.546 1.00 0.00 C ATOM 614 O TRP A 44 2.444 2.068 -1.627 1.00 0.00 O ATOM 615 CB TRP A 44 1.029 1.156 -3.909 1.00 0.00 C ATOM 616 CG TRP A 44 0.197 0.365 -4.920 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.805 0.809 -5.691 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.337 -1.035 -5.240 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.319 -0.199 -6.481 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.603 -1.356 -6.198 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.228 -1.999 -4.736 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.742 -2.641 -6.736 1.00 0.00 C ATOM 623 CZ3 TRP A 44 1.075 -3.279 -5.284 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.134 -3.618 -6.249 1.00 0.00 C ATOM 0 H TRP A 44 -1.716 1.554 -2.289 1.00 0.00 H new ATOM 0 HA TRP A 44 0.191 0.325 -2.170 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.249 2.139 -4.325 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.984 0.650 -3.765 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.165 1.827 -5.694 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.084 -0.111 -7.150 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.971 -1.771 -3.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.485 -2.866 -7.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.735 -4.058 -4.932 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.079 -4.630 -6.621 1.00 0.00 H new ATOM 635 N GLN A 45 0.543 2.774 -0.625 1.00 0.00 N ATOM 636 CA GLN A 45 1.235 3.547 0.392 1.00 0.00 C ATOM 637 C GLN A 45 1.524 2.677 1.616 1.00 0.00 C ATOM 638 O GLN A 45 0.872 2.816 2.650 1.00 0.00 O ATOM 639 CB GLN A 45 0.428 4.788 0.780 1.00 0.00 C ATOM 640 CG GLN A 45 0.317 5.760 -0.397 1.00 0.00 C ATOM 641 CD GLN A 45 1.676 5.967 -1.067 1.00 0.00 C ATOM 642 OE1 GLN A 45 2.419 6.882 -0.753 1.00 0.00 O ATOM 643 NE2 GLN A 45 1.959 5.069 -2.007 1.00 0.00 N ATOM 0 H GLN A 45 -0.475 2.800 -0.562 1.00 0.00 H new ATOM 0 HA GLN A 45 2.185 3.885 -0.021 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.569 4.491 1.106 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.904 5.287 1.624 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.397 5.375 -1.125 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.070 6.717 -0.047 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.292 4.327 -2.221 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.843 5.122 -2.513 1.00 0.00 H new ATOM 652 N PHE A 46 2.503 1.797 1.460 1.00 0.00 N ATOM 653 CA PHE A 46 2.886 0.904 2.539 1.00 0.00 C ATOM 654 C PHE A 46 2.741 1.592 3.898 1.00 0.00 C ATOM 655 O PHE A 46 2.003 1.120 4.761 1.00 0.00 O ATOM 656 CB PHE A 46 4.356 0.541 2.319 1.00 0.00 C ATOM 657 CG PHE A 46 4.775 -0.780 2.968 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.436 -1.041 4.259 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.485 -1.693 2.253 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.825 -2.267 4.861 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.874 -2.919 2.855 1.00 0.00 C ATOM 662 CZ PHE A 46 5.536 -3.180 4.146 1.00 0.00 C ATOM 0 H PHE A 46 3.042 1.684 0.602 1.00 0.00 H new ATOM 0 HA PHE A 46 2.245 0.023 2.538 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.549 0.485 1.248 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.980 1.342 2.714 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.871 -0.316 4.826 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.753 -1.486 1.228 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.556 -2.474 5.886 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.438 -3.644 2.287 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.832 -4.112 4.604 1.00 0.00 H new ATOM 672 N GLU A 47 3.457 2.697 4.046 1.00 0.00 N ATOM 673 CA GLU A 47 3.417 3.455 5.284 1.00 0.00 C ATOM 674 C GLU A 47 1.974 3.599 5.772 1.00 0.00 C ATOM 675 O GLU A 47 1.599 3.022 6.791 1.00 0.00 O ATOM 676 CB GLU A 47 4.077 4.824 5.111 1.00 0.00 C ATOM 677 CG GLU A 47 5.533 4.795 5.581 1.00 0.00 C ATOM 678 CD GLU A 47 6.288 6.038 5.105 1.00 0.00 C ATOM 679 OE1 GLU A 47 6.211 6.318 3.889 1.00 0.00 O ATOM 680 OE2 GLU A 47 6.924 6.680 5.968 1.00 0.00 O ATOM 0 H GLU A 47 4.069 3.085 3.328 1.00 0.00 H new ATOM 0 HA GLU A 47 3.982 2.909 6.039 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.035 5.122 4.063 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.523 5.573 5.677 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.567 4.739 6.669 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.024 3.899 5.201 1.00 0.00 H new ATOM 687 N THR A 48 1.204 4.374 5.022 1.00 0.00 N ATOM 688 CA THR A 48 -0.189 4.601 5.365 1.00 0.00 C ATOM 689 C THR A 48 -0.933 3.270 5.488 1.00 0.00 C ATOM 690 O THR A 48 -1.453 2.941 6.553 1.00 0.00 O ATOM 691 CB THR A 48 -0.789 5.536 4.312 1.00 0.00 C ATOM 692 OG1 THR A 48 -0.158 6.790 4.562 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.274 5.813 4.552 1.00 0.00 C ATOM 0 H THR A 48 1.519 4.853 4.178 1.00 0.00 H new ATOM 0 HA THR A 48 -0.282 5.081 6.339 1.00 0.00 H new ATOM 0 HB THR A 48 -0.657 5.100 3.322 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.488 7.455 3.922 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.649 6.481 3.777 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.829 4.875 4.522 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.404 6.280 5.528 1.00 0.00 H new ATOM 701 N ALA A 49 -0.959 2.539 4.383 1.00 0.00 N ATOM 702 CA ALA A 49 -1.630 1.250 4.354 1.00 0.00 C ATOM 703 C ALA A 49 -1.344 0.502 5.658 1.00 0.00 C ATOM 704 O ALA A 49 -2.269 0.091 6.357 1.00 0.00 O ATOM 705 CB ALA A 49 -1.178 0.467 3.121 1.00 0.00 C ATOM 0 H ALA A 49 -0.526 2.815 3.501 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.710 1.380 4.279 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.681 -0.500 3.099 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.430 1.028 2.221 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.100 0.314 3.162 1.00 0.00 H new ATOM 711 N LEU A 50 -0.060 0.347 5.944 1.00 0.00 N ATOM 712 CA LEU A 50 0.359 -0.345 7.151 1.00 0.00 C ATOM 713 C LEU A 50 -0.202 0.385 8.373 1.00 0.00 C ATOM 714 O LEU A 50 -0.757 -0.242 9.275 1.00 0.00 O ATOM 715 CB LEU A 50 1.880 -0.505 7.176 1.00 0.00 C ATOM 716 CG LEU A 50 2.417 -1.694 7.975 1.00 0.00 C ATOM 717 CD1 LEU A 50 2.078 -3.017 7.284 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.918 -1.550 8.232 1.00 0.00 C ATOM 0 H LEU A 50 0.704 0.689 5.361 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.046 -1.357 7.170 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.233 -0.594 6.149 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.315 0.407 7.584 1.00 0.00 H new ATOM 0 HG LEU A 50 1.924 -1.702 8.947 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.471 -3.846 7.872 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.996 -3.115 7.197 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.525 -3.033 6.290 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.274 -2.409 8.802 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.447 -1.502 7.280 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.104 -0.637 8.797 1.00 0.00 H new ATOM 730 N SER A 51 -0.039 1.700 8.365 1.00 0.00 N ATOM 731 CA SER A 51 -0.522 2.522 9.461 1.00 0.00 C ATOM 732 C SER A 51 -2.013 2.263 9.691 1.00 0.00 C ATOM 733 O SER A 51 -2.430 1.967 10.810 1.00 0.00 O ATOM 734 CB SER A 51 -0.278 4.007 9.186 1.00 0.00 C ATOM 735 OG SER A 51 -0.685 4.826 10.278 1.00 0.00 O ATOM 0 H SER A 51 0.421 2.217 7.616 1.00 0.00 H new ATOM 0 HA SER A 51 0.031 2.252 10.360 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.781 4.169 8.986 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.821 4.303 8.288 1.00 0.00 H new ATOM 0 HG SER A 51 -0.511 5.766 10.064 1.00 0.00 H new ATOM 741 N THR A 52 -2.775 2.384 8.614 1.00 0.00 N ATOM 742 CA THR A 52 -4.210 2.167 8.684 1.00 0.00 C ATOM 743 C THR A 52 -4.511 0.746 9.164 1.00 0.00 C ATOM 744 O THR A 52 -5.075 0.557 10.241 1.00 0.00 O ATOM 745 CB THR A 52 -4.804 2.483 7.311 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.643 3.893 7.179 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.319 2.275 7.265 1.00 0.00 C ATOM 0 H THR A 52 -2.426 2.630 7.688 1.00 0.00 H new ATOM 0 HA THR A 52 -4.675 2.829 9.415 1.00 0.00 H new ATOM 0 HB THR A 52 -4.329 1.855 6.558 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.001 4.184 6.314 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.689 2.514 6.268 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.551 1.236 7.499 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.798 2.927 7.995 1.00 0.00 H new ATOM 755 N PHE A 53 -4.122 -0.217 8.341 1.00 0.00 N ATOM 756 CA PHE A 53 -4.344 -1.616 8.668 1.00 0.00 C ATOM 757 C PHE A 53 -4.147 -1.867 10.164 1.00 0.00 C ATOM 758 O PHE A 53 -4.906 -2.616 10.777 1.00 0.00 O ATOM 759 CB PHE A 53 -3.309 -2.427 7.886 1.00 0.00 C ATOM 760 CG PHE A 53 -2.974 -3.780 8.516 1.00 0.00 C ATOM 761 CD1 PHE A 53 -3.713 -4.878 8.203 1.00 0.00 C ATOM 762 CD2 PHE A 53 -1.937 -3.885 9.390 1.00 0.00 C ATOM 763 CE1 PHE A 53 -3.402 -6.134 8.788 1.00 0.00 C ATOM 764 CE2 PHE A 53 -1.626 -5.141 9.975 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.365 -6.239 9.662 1.00 0.00 C ATOM 0 H PHE A 53 -3.655 -0.056 7.449 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.364 -1.901 8.410 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.680 -2.591 6.874 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.394 -1.841 7.799 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.537 -4.795 7.509 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.350 -3.013 9.639 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -3.989 -7.006 8.539 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.802 -5.224 10.669 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.129 -7.194 10.107 1.00 0.00 H new ATOM 775 N PHE A 54 -3.123 -1.226 10.710 1.00 0.00 N ATOM 776 CA PHE A 54 -2.817 -1.371 12.123 1.00 0.00 C ATOM 777 C PHE A 54 -3.924 -0.766 12.989 1.00 0.00 C ATOM 778 O PHE A 54 -4.537 -1.464 13.795 1.00 0.00 O ATOM 779 CB PHE A 54 -1.514 -0.611 12.378 1.00 0.00 C ATOM 780 CG PHE A 54 -0.264 -1.492 12.353 1.00 0.00 C ATOM 781 CD1 PHE A 54 -0.194 -2.595 13.146 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.778 -1.173 11.538 1.00 0.00 C ATOM 783 CE1 PHE A 54 0.966 -3.414 13.123 1.00 0.00 C ATOM 784 CE2 PHE A 54 1.938 -1.992 11.515 1.00 0.00 C ATOM 785 CZ PHE A 54 2.008 -3.095 12.308 1.00 0.00 C ATOM 0 H PHE A 54 -2.495 -0.605 10.199 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.729 -2.427 12.378 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.409 0.172 11.627 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.578 -0.116 13.347 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.021 -2.848 13.793 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.723 -0.297 10.909 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.021 -4.290 13.752 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.765 -1.739 10.868 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.890 -3.717 12.291 1.00 0.00 H new