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 30 CYS SG : rot 180:sc= -0.04 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.33 K(o=-1.4,f=-3.4!) USER MOD Single : A 17 HIS : no HE2:sc= -10.2! C(o=-10!,f=-12!) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 MET CE :methyl 154:sc= -1.95 (180deg=-3.62) USER MOD Single : A 22 ASN : amide:sc= -0.0202 K(o=-0.02,f=-0.93) USER MOD Single : A 23 GLN : amide:sc= -1.41 K(o=-1.4,f=-4!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc=-0.00691 X(o=-0.0069,f=-0.081) USER MOD Single : A 40 GLN : amide:sc= -0.142 K(o=-0.14,f=-1.7!) USER MOD Single : A 43 HIS : no HD1:sc= -0.934 K(o=-0.93,f=-1.9) USER MOD Single : A 45 GLN : amide:sc= -2.61 K(o=-2.6,f=-0.83) 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 7.500 -4.014 -11.183 1.00 0.00 N ATOM 154 CA GLU A 14 6.761 -5.198 -10.782 1.00 0.00 C ATOM 155 C GLU A 14 7.361 -5.793 -9.506 1.00 0.00 C ATOM 156 O GLU A 14 6.664 -5.955 -8.506 1.00 0.00 O ATOM 157 CB GLU A 14 6.732 -6.233 -11.909 1.00 0.00 C ATOM 158 CG GLU A 14 5.965 -7.487 -11.482 1.00 0.00 C ATOM 159 CD GLU A 14 6.611 -8.748 -12.060 1.00 0.00 C ATOM 160 OE1 GLU A 14 6.729 -8.806 -13.303 1.00 0.00 O ATOM 161 OE2 GLU A 14 6.972 -9.625 -11.246 1.00 0.00 O ATOM 0 HA GLU A 14 5.732 -4.907 -10.573 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.265 -5.800 -12.793 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.751 -6.502 -12.187 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.943 -7.551 -10.394 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.931 -7.417 -11.818 1.00 0.00 H new ATOM 168 N LEU A 15 8.647 -6.101 -9.584 1.00 0.00 N ATOM 169 CA LEU A 15 9.349 -6.674 -8.447 1.00 0.00 C ATOM 170 C LEU A 15 8.924 -5.945 -7.171 1.00 0.00 C ATOM 171 O LEU A 15 8.360 -6.554 -6.263 1.00 0.00 O ATOM 172 CB LEU A 15 10.859 -6.661 -8.689 1.00 0.00 C ATOM 173 CG LEU A 15 11.536 -8.030 -8.781 1.00 0.00 C ATOM 174 CD1 LEU A 15 11.001 -8.827 -9.972 1.00 0.00 C ATOM 175 CD2 LEU A 15 13.059 -7.888 -8.824 1.00 0.00 C ATOM 0 H LEU A 15 9.221 -5.965 -10.416 1.00 0.00 H new ATOM 0 HA LEU A 15 9.079 -7.722 -8.320 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.054 -6.119 -9.614 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.331 -6.098 -7.884 1.00 0.00 H new ATOM 0 HG LEU A 15 11.291 -8.593 -7.880 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.499 -9.796 -10.015 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.927 -8.975 -9.858 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.195 -8.279 -10.894 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.515 -8.876 -8.889 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.345 -7.298 -9.695 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.404 -7.389 -7.918 1.00 0.00 H new ATOM 187 N ARG A 16 9.210 -4.652 -7.142 1.00 0.00 N ATOM 188 CA ARG A 16 8.864 -3.834 -5.992 1.00 0.00 C ATOM 189 C ARG A 16 7.499 -4.246 -5.439 1.00 0.00 C ATOM 190 O ARG A 16 7.386 -4.628 -4.275 1.00 0.00 O ATOM 191 CB ARG A 16 8.831 -2.350 -6.362 1.00 0.00 C ATOM 192 CG ARG A 16 9.360 -1.487 -5.215 1.00 0.00 C ATOM 193 CD ARG A 16 8.342 -1.404 -4.076 1.00 0.00 C ATOM 194 NE ARG A 16 9.033 -1.498 -2.771 1.00 0.00 N ATOM 195 CZ ARG A 16 9.566 -0.451 -2.126 1.00 0.00 C ATOM 196 NH1 ARG A 16 9.491 0.775 -2.662 1.00 0.00 N ATOM 197 NH2 ARG A 16 10.175 -0.630 -0.946 1.00 0.00 N ATOM 0 H ARG A 16 9.678 -4.150 -7.897 1.00 0.00 H new ATOM 0 HA ARG A 16 9.629 -3.990 -5.232 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.432 -2.181 -7.256 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.810 -2.054 -6.603 1.00 0.00 H new ATOM 0 HG2 ARG A 16 10.295 -1.905 -4.842 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.583 -0.485 -5.582 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.791 -0.466 -4.138 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.613 -2.209 -4.170 1.00 0.00 H new ATOM 0 HE ARG A 16 9.108 -2.417 -2.335 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.028 0.911 -3.561 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.897 1.572 -2.171 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.233 -1.563 -0.538 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.581 0.167 -0.455 1.00 0.00 H new ATOM 211 N HIS A 17 6.495 -4.156 -6.300 1.00 0.00 N ATOM 212 CA HIS A 17 5.142 -4.514 -5.912 1.00 0.00 C ATOM 213 C HIS A 17 5.160 -5.846 -5.159 1.00 0.00 C ATOM 214 O HIS A 17 4.923 -5.885 -3.953 1.00 0.00 O ATOM 215 CB HIS A 17 4.215 -4.533 -7.129 1.00 0.00 C ATOM 216 CG HIS A 17 3.117 -5.567 -7.049 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.579 -6.177 -8.168 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.464 -6.092 -5.972 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.644 -7.028 -7.772 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.574 -6.974 -6.411 1.00 0.00 N ATOM 0 H HIS A 17 6.592 -3.840 -7.265 1.00 0.00 H new ATOM 0 HA HIS A 17 4.742 -3.759 -5.235 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.764 -3.547 -7.245 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.810 -4.718 -8.023 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.855 -6.001 -9.134 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.641 -5.834 -4.938 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.043 -7.655 -8.414 1.00 0.00 H new ATOM 228 N GLN A 18 5.442 -6.906 -5.903 1.00 0.00 N ATOM 229 CA GLN A 18 5.494 -8.236 -5.321 1.00 0.00 C ATOM 230 C GLN A 18 6.165 -8.189 -3.947 1.00 0.00 C ATOM 231 O GLN A 18 5.557 -8.557 -2.943 1.00 0.00 O ATOM 232 CB GLN A 18 6.216 -9.214 -6.251 1.00 0.00 C ATOM 233 CG GLN A 18 5.734 -10.647 -6.020 1.00 0.00 C ATOM 234 CD GLN A 18 6.842 -11.655 -6.333 1.00 0.00 C ATOM 235 OE1 GLN A 18 6.936 -12.194 -7.424 1.00 0.00 O ATOM 236 NE2 GLN A 18 7.673 -11.878 -5.319 1.00 0.00 N ATOM 0 H GLN A 18 5.637 -6.870 -6.904 1.00 0.00 H new ATOM 0 HA GLN A 18 4.473 -8.595 -5.192 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.041 -8.931 -7.289 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.291 -9.156 -6.081 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.413 -10.764 -4.985 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.866 -10.848 -6.648 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.537 -11.393 -4.432 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.446 -12.534 -5.428 1.00 0.00 H new ATOM 245 N VAL A 19 7.409 -7.733 -3.947 1.00 0.00 N ATOM 246 CA VAL A 19 8.169 -7.633 -2.713 1.00 0.00 C ATOM 247 C VAL A 19 7.330 -6.906 -1.660 1.00 0.00 C ATOM 248 O VAL A 19 7.114 -7.426 -0.566 1.00 0.00 O ATOM 249 CB VAL A 19 9.514 -6.953 -2.980 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.299 -6.763 -1.681 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.332 -7.740 -4.006 1.00 0.00 C ATOM 0 H VAL A 19 7.909 -7.429 -4.782 1.00 0.00 H new ATOM 0 HA VAL A 19 8.394 -8.625 -2.321 1.00 0.00 H new ATOM 0 HB VAL A 19 9.314 -5.966 -3.398 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.251 -6.278 -1.899 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.723 -6.141 -0.995 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.484 -7.734 -1.222 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.283 -7.235 -4.178 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.518 -8.746 -3.629 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.779 -7.800 -4.943 1.00 0.00 H new ATOM 261 N MET A 20 6.881 -5.715 -2.026 1.00 0.00 N ATOM 262 CA MET A 20 6.071 -4.912 -1.127 1.00 0.00 C ATOM 263 C MET A 20 4.977 -5.757 -0.471 1.00 0.00 C ATOM 264 O MET A 20 4.999 -5.975 0.740 1.00 0.00 O ATOM 265 CB MET A 20 5.429 -3.762 -1.907 1.00 0.00 C ATOM 266 CG MET A 20 6.171 -2.448 -1.657 1.00 0.00 C ATOM 267 SD MET A 20 5.555 -1.181 -2.753 1.00 0.00 S ATOM 268 CE MET A 20 3.798 -1.411 -2.537 1.00 0.00 C ATOM 0 H MET A 20 7.063 -5.287 -2.934 1.00 0.00 H new ATOM 0 HA MET A 20 6.717 -4.516 -0.343 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.437 -3.991 -2.973 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.385 -3.656 -1.612 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.040 -2.139 -0.620 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.240 -2.589 -1.815 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.280 -0.476 -2.749 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.446 -2.184 -3.220 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.594 -1.714 -1.510 1.00 0.00 H new ATOM 278 N ILE A 21 4.047 -6.210 -1.299 1.00 0.00 N ATOM 279 CA ILE A 21 2.947 -7.027 -0.814 1.00 0.00 C ATOM 280 C ILE A 21 3.471 -8.010 0.234 1.00 0.00 C ATOM 281 O ILE A 21 3.082 -7.947 1.399 1.00 0.00 O ATOM 282 CB ILE A 21 2.225 -7.701 -1.983 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.292 -6.717 -2.691 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.487 -8.958 -1.519 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.595 -7.381 -3.880 1.00 0.00 C ATOM 0 H ILE A 21 4.032 -6.027 -2.302 1.00 0.00 H new ATOM 0 HA ILE A 21 2.199 -6.406 -0.322 1.00 0.00 H new ATOM 0 HB ILE A 21 2.972 -8.016 -2.711 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.546 -6.347 -1.988 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.861 -5.853 -3.035 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.982 -9.418 -2.369 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.201 -9.664 -1.096 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.751 -8.689 -0.762 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.062 -6.660 -4.366 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.343 -7.728 -4.593 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.007 -8.229 -3.530 1.00 0.00 H new ATOM 297 N ASN A 22 4.347 -8.896 -0.217 1.00 0.00 N ATOM 298 CA ASN A 22 4.928 -9.891 0.667 1.00 0.00 C ATOM 299 C ASN A 22 5.409 -9.209 1.950 1.00 0.00 C ATOM 300 O ASN A 22 5.058 -9.631 3.051 1.00 0.00 O ATOM 301 CB ASN A 22 6.133 -10.573 0.014 1.00 0.00 C ATOM 302 CG ASN A 22 6.318 -11.993 0.552 1.00 0.00 C ATOM 303 OD1 ASN A 22 5.793 -12.365 1.589 1.00 0.00 O ATOM 304 ND2 ASN A 22 7.090 -12.763 -0.208 1.00 0.00 N ATOM 0 H ASN A 22 4.668 -8.945 -1.184 1.00 0.00 H new ATOM 0 HA ASN A 22 4.164 -10.638 0.882 1.00 0.00 H new ATOM 0 HB2 ASN A 22 5.996 -10.605 -1.067 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.033 -9.988 0.204 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.274 -13.728 0.065 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.499 -12.389 -1.064 1.00 0.00 H new ATOM 311 N GLN A 23 6.204 -8.166 1.765 1.00 0.00 N ATOM 312 CA GLN A 23 6.736 -7.421 2.893 1.00 0.00 C ATOM 313 C GLN A 23 5.618 -7.081 3.880 1.00 0.00 C ATOM 314 O GLN A 23 5.558 -7.642 4.973 1.00 0.00 O ATOM 315 CB GLN A 23 7.457 -6.155 2.424 1.00 0.00 C ATOM 316 CG GLN A 23 8.967 -6.385 2.335 1.00 0.00 C ATOM 317 CD GLN A 23 9.681 -5.135 1.815 1.00 0.00 C ATOM 318 OE1 GLN A 23 10.440 -5.174 0.860 1.00 0.00 O ATOM 319 NE2 GLN A 23 9.398 -4.028 2.496 1.00 0.00 N ATOM 0 H GLN A 23 6.493 -7.819 0.850 1.00 0.00 H new ATOM 0 HA GLN A 23 7.467 -8.048 3.404 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.073 -5.854 1.449 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.250 -5.337 3.115 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.357 -6.649 3.318 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.172 -7.227 1.674 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.754 -4.066 3.286 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.825 -3.141 2.228 1.00 0.00 H new ATOM 328 N PHE A 24 4.759 -6.165 3.459 1.00 0.00 N ATOM 329 CA PHE A 24 3.646 -5.744 4.293 1.00 0.00 C ATOM 330 C PHE A 24 2.990 -6.944 4.979 1.00 0.00 C ATOM 331 O PHE A 24 2.599 -6.860 6.143 1.00 0.00 O ATOM 332 CB PHE A 24 2.623 -5.078 3.370 1.00 0.00 C ATOM 333 CG PHE A 24 1.359 -4.596 4.086 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.480 -5.499 4.596 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.116 -3.264 4.213 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.692 -5.052 5.260 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.056 -2.816 4.877 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.936 -3.720 5.387 1.00 0.00 C ATOM 0 H PHE A 24 4.811 -5.702 2.551 1.00 0.00 H new ATOM 0 HA PHE A 24 3.999 -5.064 5.069 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.094 -4.229 2.875 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.339 -5.784 2.590 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.674 -6.557 4.496 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.815 -2.547 3.809 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.390 -5.770 5.665 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.249 -1.758 4.977 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.828 -3.380 5.892 1.00 0.00 H new ATOM 348 N VAL A 25 2.891 -8.032 4.230 1.00 0.00 N ATOM 349 CA VAL A 25 2.290 -9.247 4.752 1.00 0.00 C ATOM 350 C VAL A 25 3.191 -9.829 5.843 1.00 0.00 C ATOM 351 O VAL A 25 2.707 -10.269 6.885 1.00 0.00 O ATOM 352 CB VAL A 25 2.021 -10.230 3.611 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.273 -11.466 4.116 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.256 -9.553 2.473 1.00 0.00 C ATOM 0 H VAL A 25 3.217 -8.097 3.266 1.00 0.00 H new ATOM 0 HA VAL A 25 1.325 -9.029 5.210 1.00 0.00 H new ATOM 0 HB VAL A 25 2.983 -10.559 3.219 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.095 -12.148 3.285 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.872 -11.968 4.876 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.319 -11.163 4.548 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.078 -10.274 1.675 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.302 -9.182 2.846 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.843 -8.720 2.085 1.00 0.00 H new ATOM 364 N LEU A 26 4.487 -9.814 5.566 1.00 0.00 N ATOM 365 CA LEU A 26 5.461 -10.334 6.510 1.00 0.00 C ATOM 366 C LEU A 26 5.566 -9.383 7.704 1.00 0.00 C ATOM 367 O LEU A 26 5.791 -9.819 8.832 1.00 0.00 O ATOM 368 CB LEU A 26 6.797 -10.596 5.813 1.00 0.00 C ATOM 369 CG LEU A 26 7.018 -12.020 5.299 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.270 -12.100 4.424 1.00 0.00 C ATOM 371 CD2 LEU A 26 7.063 -13.020 6.457 1.00 0.00 C ATOM 0 H LEU A 26 4.885 -9.450 4.700 1.00 0.00 H new ATOM 0 HA LEU A 26 5.137 -11.299 6.898 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.886 -9.909 4.971 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.601 -10.353 6.508 1.00 0.00 H new ATOM 0 HG LEU A 26 6.169 -12.292 4.671 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.403 -13.123 4.072 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.159 -11.434 3.569 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.141 -11.800 5.007 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.221 -14.024 6.064 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.880 -12.761 7.130 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.120 -12.988 7.002 1.00 0.00 H new ATOM 383 N ALA A 27 5.399 -8.101 7.415 1.00 0.00 N ATOM 384 CA ALA A 27 5.472 -7.084 8.450 1.00 0.00 C ATOM 385 C ALA A 27 4.299 -7.260 9.416 1.00 0.00 C ATOM 386 O ALA A 27 4.488 -7.280 10.631 1.00 0.00 O ATOM 387 CB ALA A 27 5.493 -5.698 7.804 1.00 0.00 C ATOM 0 H ALA A 27 5.213 -7.743 6.478 1.00 0.00 H new ATOM 0 HA ALA A 27 6.391 -7.188 9.026 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.548 -4.935 8.581 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.362 -5.614 7.151 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.584 -5.555 7.219 1.00 0.00 H new ATOM 393 N ALA A 28 3.113 -7.384 8.839 1.00 0.00 N ATOM 394 CA ALA A 28 1.908 -7.558 9.634 1.00 0.00 C ATOM 395 C ALA A 28 1.671 -9.050 9.873 1.00 0.00 C ATOM 396 O ALA A 28 1.973 -9.566 10.948 1.00 0.00 O ATOM 397 CB ALA A 28 0.729 -6.886 8.928 1.00 0.00 C ATOM 0 H ALA A 28 2.960 -7.368 7.831 1.00 0.00 H new ATOM 0 HA ALA A 28 2.019 -7.082 10.608 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.174 -7.016 9.524 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.935 -5.822 8.809 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.585 -7.340 7.947 1.00 0.00 H new ATOM 403 N GLY A 29 1.133 -9.702 8.853 1.00 0.00 N ATOM 404 CA GLY A 29 0.853 -11.125 8.938 1.00 0.00 C ATOM 405 C GLY A 29 -0.595 -11.423 8.542 1.00 0.00 C ATOM 406 O GLY A 29 -1.265 -12.229 9.185 1.00 0.00 O ATOM 0 H GLY A 29 0.883 -9.271 7.963 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.533 -11.673 8.285 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.036 -11.475 9.954 1.00 0.00 H new ATOM 410 N CYS A 30 -1.034 -10.756 7.485 1.00 0.00 N ATOM 411 CA CYS A 30 -2.390 -10.940 6.995 1.00 0.00 C ATOM 412 C CYS A 30 -2.323 -11.693 5.665 1.00 0.00 C ATOM 413 O CYS A 30 -1.238 -12.027 5.191 1.00 0.00 O ATOM 414 CB CYS A 30 -3.128 -9.606 6.859 1.00 0.00 C ATOM 415 SG CYS A 30 -2.312 -8.566 5.593 1.00 0.00 S ATOM 0 H CYS A 30 -0.475 -10.088 6.954 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.963 -11.526 7.714 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.167 -9.782 6.582 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.137 -9.087 7.817 1.00 0.00 H new ATOM 0 HG CYS A 30 -2.947 -7.437 5.484 1.00 0.00 H new ATOM 421 N ALA A 31 -3.496 -11.938 5.100 1.00 0.00 N ATOM 422 CA ALA A 31 -3.584 -12.646 3.834 1.00 0.00 C ATOM 423 C ALA A 31 -2.792 -11.882 2.772 1.00 0.00 C ATOM 424 O ALA A 31 -2.879 -10.657 2.689 1.00 0.00 O ATOM 425 CB ALA A 31 -5.054 -12.824 3.450 1.00 0.00 C ATOM 0 H ALA A 31 -4.394 -11.659 5.496 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.147 -13.641 3.919 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.120 -13.355 2.500 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.565 -13.398 4.223 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.526 -11.846 3.353 1.00 0.00 H new ATOM 431 N ALA A 32 -2.037 -12.636 1.986 1.00 0.00 N ATOM 432 CA ALA A 32 -1.230 -12.044 0.932 1.00 0.00 C ATOM 433 C ALA A 32 -2.131 -11.231 0.001 1.00 0.00 C ATOM 434 O ALA A 32 -1.683 -10.266 -0.616 1.00 0.00 O ATOM 435 CB ALA A 32 -0.470 -13.146 0.191 1.00 0.00 C ATOM 0 H ALA A 32 -1.967 -13.651 2.058 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.490 -11.363 1.352 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.135 -12.702 -0.599 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.178 -13.675 0.890 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.181 -13.847 -0.246 1.00 0.00 H new ATOM 441 N ASP A 33 -3.386 -11.650 -0.071 1.00 0.00 N ATOM 442 CA ASP A 33 -4.354 -10.973 -0.916 1.00 0.00 C ATOM 443 C ASP A 33 -4.628 -9.576 -0.353 1.00 0.00 C ATOM 444 O ASP A 33 -4.670 -8.599 -1.099 1.00 0.00 O ATOM 445 CB ASP A 33 -5.680 -11.735 -0.955 1.00 0.00 C ATOM 446 CG ASP A 33 -6.194 -12.068 -2.357 1.00 0.00 C ATOM 447 OD1 ASP A 33 -5.335 -12.313 -3.232 1.00 0.00 O ATOM 448 OD2 ASP A 33 -7.433 -12.071 -2.522 1.00 0.00 O ATOM 0 H ASP A 33 -3.755 -12.450 0.443 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.941 -10.917 -1.923 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.564 -12.664 -0.397 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.436 -11.144 -0.438 1.00 0.00 H new ATOM 453 N GLN A 34 -4.807 -9.527 0.959 1.00 0.00 N ATOM 454 CA GLN A 34 -5.075 -8.267 1.630 1.00 0.00 C ATOM 455 C GLN A 34 -4.076 -7.200 1.177 1.00 0.00 C ATOM 456 O GLN A 34 -4.471 -6.126 0.726 1.00 0.00 O ATOM 457 CB GLN A 34 -5.042 -8.438 3.151 1.00 0.00 C ATOM 458 CG GLN A 34 -6.337 -9.075 3.659 1.00 0.00 C ATOM 459 CD GLN A 34 -6.348 -9.150 5.187 1.00 0.00 C ATOM 460 OE1 GLN A 34 -5.704 -8.377 5.877 1.00 0.00 O ATOM 461 NE2 GLN A 34 -7.113 -10.123 5.675 1.00 0.00 N ATOM 0 H GLN A 34 -4.772 -10.339 1.575 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.077 -7.938 1.355 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.192 -9.060 3.432 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.899 -7.468 3.627 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -7.192 -8.494 3.314 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.442 -10.076 3.241 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -7.626 -10.735 5.041 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -7.187 -10.257 6.684 1.00 0.00 H new ATOM 470 N ALA A 35 -2.801 -7.534 1.312 1.00 0.00 N ATOM 471 CA ALA A 35 -1.742 -6.618 0.922 1.00 0.00 C ATOM 472 C ALA A 35 -2.133 -5.920 -0.382 1.00 0.00 C ATOM 473 O ALA A 35 -2.350 -4.709 -0.401 1.00 0.00 O ATOM 474 CB ALA A 35 -0.424 -7.384 0.800 1.00 0.00 C ATOM 0 H ALA A 35 -2.477 -8.426 1.686 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.602 -5.847 1.680 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.370 -6.697 0.508 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.176 -7.837 1.760 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.525 -8.164 0.046 1.00 0.00 H new ATOM 480 N LYS A 36 -2.211 -6.713 -1.440 1.00 0.00 N ATOM 481 CA LYS A 36 -2.572 -6.185 -2.746 1.00 0.00 C ATOM 482 C LYS A 36 -3.684 -5.147 -2.582 1.00 0.00 C ATOM 483 O LYS A 36 -3.477 -3.964 -2.847 1.00 0.00 O ATOM 484 CB LYS A 36 -2.930 -7.324 -3.703 1.00 0.00 C ATOM 485 CG LYS A 36 -2.871 -6.856 -5.158 1.00 0.00 C ATOM 486 CD LYS A 36 -2.806 -8.047 -6.116 1.00 0.00 C ATOM 487 CE LYS A 36 -4.146 -8.785 -6.164 1.00 0.00 C ATOM 488 NZ LYS A 36 -4.982 -8.270 -7.271 1.00 0.00 N ATOM 0 H LYS A 36 -2.031 -7.717 -1.420 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.723 -5.674 -3.199 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.242 -8.157 -3.557 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.930 -7.694 -3.476 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.748 -6.250 -5.385 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.998 -6.220 -5.304 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.541 -7.701 -7.115 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.020 -8.732 -5.798 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.975 -9.853 -6.296 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.670 -8.661 -5.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -5.887 -8.781 -7.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.160 -7.255 -7.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.487 -8.411 -8.175 1.00 0.00 H new ATOM 502 N GLN A 37 -4.839 -5.628 -2.145 1.00 0.00 N ATOM 503 CA GLN A 37 -5.983 -4.756 -1.943 1.00 0.00 C ATOM 504 C GLN A 37 -5.586 -3.545 -1.096 1.00 0.00 C ATOM 505 O GLN A 37 -5.552 -2.420 -1.592 1.00 0.00 O ATOM 506 CB GLN A 37 -7.145 -5.516 -1.301 1.00 0.00 C ATOM 507 CG GLN A 37 -7.340 -6.882 -1.964 1.00 0.00 C ATOM 508 CD GLN A 37 -8.793 -7.077 -2.400 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.730 -6.822 -1.662 1.00 0.00 O ATOM 510 NE2 GLN A 37 -8.928 -7.542 -3.639 1.00 0.00 N ATOM 0 H GLN A 37 -5.007 -6.610 -1.925 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.318 -4.399 -2.917 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.953 -5.649 -0.236 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.060 -4.931 -1.390 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.682 -6.968 -2.829 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.056 -7.672 -1.268 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.101 -7.735 -4.204 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.858 -7.706 -4.024 1.00 0.00 H new ATOM 519 N LEU A 38 -5.294 -3.818 0.168 1.00 0.00 N ATOM 520 CA LEU A 38 -4.899 -2.765 1.088 1.00 0.00 C ATOM 521 C LEU A 38 -3.973 -1.784 0.368 1.00 0.00 C ATOM 522 O LEU A 38 -4.338 -0.631 0.142 1.00 0.00 O ATOM 523 CB LEU A 38 -4.292 -3.364 2.359 1.00 0.00 C ATOM 524 CG LEU A 38 -5.229 -3.470 3.564 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.444 -4.340 3.240 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.478 -3.971 4.799 1.00 0.00 C ATOM 0 H LEU A 38 -5.323 -4.752 0.576 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.771 -2.198 1.415 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.919 -4.361 2.125 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.431 -2.761 2.646 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.601 -2.472 3.796 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.093 -4.398 4.114 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.994 -3.901 2.408 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.112 -5.342 2.967 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.166 -4.037 5.641 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.058 -4.956 4.595 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.673 -3.277 5.042 1.00 0.00 H new ATOM 538 N LEU A 39 -2.791 -2.277 0.026 1.00 0.00 N ATOM 539 CA LEU A 39 -1.810 -1.458 -0.665 1.00 0.00 C ATOM 540 C LEU A 39 -2.515 -0.608 -1.724 1.00 0.00 C ATOM 541 O LEU A 39 -2.564 0.615 -1.611 1.00 0.00 O ATOM 542 CB LEU A 39 -0.684 -2.329 -1.225 1.00 0.00 C ATOM 543 CG LEU A 39 0.488 -2.601 -0.279 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.390 -3.708 -0.828 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.267 -1.318 0.012 1.00 0.00 C ATOM 0 H LEU A 39 -2.491 -3.233 0.215 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.332 -0.768 0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.109 -3.286 -1.530 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.296 -1.852 -2.125 1.00 0.00 H new ATOM 0 HG LEU A 39 0.086 -2.955 0.670 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.215 -3.882 -0.137 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.812 -4.625 -0.941 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.786 -3.407 -1.798 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.094 -1.540 0.686 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.658 -0.910 -0.920 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.605 -0.588 0.478 1.00 0.00 H new ATOM 557 N GLN A 40 -3.043 -1.292 -2.729 1.00 0.00 N ATOM 558 CA GLN A 40 -3.744 -0.615 -3.807 1.00 0.00 C ATOM 559 C GLN A 40 -4.715 0.423 -3.240 1.00 0.00 C ATOM 560 O GLN A 40 -4.623 1.606 -3.563 1.00 0.00 O ATOM 561 CB GLN A 40 -4.474 -1.619 -4.701 1.00 0.00 C ATOM 562 CG GLN A 40 -4.201 -1.336 -6.180 1.00 0.00 C ATOM 563 CD GLN A 40 -5.346 -1.847 -7.057 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.493 -1.918 -6.645 1.00 0.00 O ATOM 565 NE2 GLN A 40 -4.973 -2.197 -8.284 1.00 0.00 N ATOM 0 H GLN A 40 -2.999 -2.307 -2.819 1.00 0.00 H new ATOM 0 HA GLN A 40 -3.009 -0.097 -4.423 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.152 -2.631 -4.455 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.546 -1.570 -4.509 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.073 -0.264 -6.331 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.268 -1.814 -6.479 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.996 -2.112 -8.564 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.664 -2.550 -8.946 1.00 0.00 H new ATOM 574 N ALA A 41 -5.624 -0.059 -2.406 1.00 0.00 N ATOM 575 CA ALA A 41 -6.612 0.812 -1.791 1.00 0.00 C ATOM 576 C ALA A 41 -5.899 1.976 -1.100 1.00 0.00 C ATOM 577 O ALA A 41 -6.503 3.018 -0.850 1.00 0.00 O ATOM 578 CB ALA A 41 -7.477 0.001 -0.824 1.00 0.00 C ATOM 0 H ALA A 41 -5.698 -1.041 -2.141 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.276 1.233 -2.546 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.218 0.654 -0.363 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.984 -0.795 -1.369 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.846 -0.435 -0.050 1.00 0.00 H new ATOM 584 N ALA A 42 -4.625 1.759 -0.809 1.00 0.00 N ATOM 585 CA ALA A 42 -3.823 2.777 -0.152 1.00 0.00 C ATOM 586 C ALA A 42 -2.841 3.378 -1.160 1.00 0.00 C ATOM 587 O ALA A 42 -1.767 3.844 -0.783 1.00 0.00 O ATOM 588 CB ALA A 42 -3.115 2.166 1.059 1.00 0.00 C ATOM 0 H ALA A 42 -4.128 0.893 -1.016 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.455 3.586 0.214 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.513 2.929 1.552 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.857 1.781 1.758 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.470 1.351 0.730 1.00 0.00 H new ATOM 594 N HIS A 43 -3.245 3.346 -2.421 1.00 0.00 N ATOM 595 CA HIS A 43 -2.414 3.881 -3.486 1.00 0.00 C ATOM 596 C HIS A 43 -1.026 3.242 -3.425 1.00 0.00 C ATOM 597 O HIS A 43 -0.051 3.819 -3.904 1.00 0.00 O ATOM 598 CB HIS A 43 -2.367 5.409 -3.423 1.00 0.00 C ATOM 599 CG HIS A 43 -3.421 6.020 -2.531 1.00 0.00 C ATOM 600 ND1 HIS A 43 -3.172 6.391 -1.221 1.00 0.00 N ATOM 601 CD2 HIS A 43 -4.729 6.320 -2.775 1.00 0.00 C ATOM 602 CE1 HIS A 43 -4.287 6.891 -0.709 1.00 0.00 C ATOM 603 NE2 HIS A 43 -5.251 6.845 -1.673 1.00 0.00 N ATOM 0 H HIS A 43 -4.137 2.958 -2.729 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.849 3.628 -4.453 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.383 5.718 -3.069 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -2.483 5.808 -4.431 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -5.251 6.158 -3.706 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -4.411 7.269 0.295 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -6.214 7.162 -1.565 1.00 0.00 H new ATOM 611 N TRP A 44 -0.980 2.058 -2.832 1.00 0.00 N ATOM 612 CA TRP A 44 0.273 1.334 -2.701 1.00 0.00 C ATOM 613 C TRP A 44 1.157 2.094 -1.711 1.00 0.00 C ATOM 614 O TRP A 44 2.383 2.011 -1.778 1.00 0.00 O ATOM 615 CB TRP A 44 0.936 1.135 -4.066 1.00 0.00 C ATOM 616 CG TRP A 44 0.092 0.332 -5.057 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.928 0.763 -5.812 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.237 -1.069 -5.372 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.448 -0.253 -6.587 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.717 -1.403 -6.311 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.145 -2.023 -4.879 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.856 -2.692 -6.839 1.00 0.00 C ATOM 623 CZ3 TRP A 44 0.993 -3.307 -5.416 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.038 -3.659 -6.363 1.00 0.00 C ATOM 0 H TRP A 44 -1.791 1.582 -2.437 1.00 0.00 H new ATOM 0 HA TRP A 44 0.100 0.330 -2.313 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.154 2.112 -4.498 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.891 0.629 -3.924 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.297 1.778 -5.814 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.226 -0.175 -7.242 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.900 -1.784 -4.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.612 -2.928 -7.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.665 -4.078 -5.070 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.014 -4.673 -6.730 1.00 0.00 H new ATOM 635 N GLN A 45 0.502 2.818 -0.816 1.00 0.00 N ATOM 636 CA GLN A 45 1.214 3.593 0.186 1.00 0.00 C ATOM 637 C GLN A 45 1.478 2.739 1.428 1.00 0.00 C ATOM 638 O GLN A 45 0.813 2.902 2.450 1.00 0.00 O ATOM 639 CB GLN A 45 0.441 4.863 0.548 1.00 0.00 C ATOM 640 CG GLN A 45 0.347 5.808 -0.652 1.00 0.00 C ATOM 641 CD GLN A 45 1.709 5.973 -1.328 1.00 0.00 C ATOM 642 OE1 GLN A 45 2.469 6.883 -1.038 1.00 0.00 O ATOM 643 NE2 GLN A 45 1.975 5.046 -2.244 1.00 0.00 N ATOM 0 H GLN A 45 -0.514 2.884 -0.764 1.00 0.00 H new ATOM 0 HA GLN A 45 2.173 3.898 -0.232 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.561 4.599 0.887 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.935 5.370 1.377 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.375 5.419 -1.370 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -0.021 6.781 -0.325 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.295 4.311 -2.438 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.859 5.070 -2.752 1.00 0.00 H new ATOM 652 N PHE A 46 2.449 1.848 1.298 1.00 0.00 N ATOM 653 CA PHE A 46 2.809 0.968 2.398 1.00 0.00 C ATOM 654 C PHE A 46 2.643 1.676 3.744 1.00 0.00 C ATOM 655 O PHE A 46 1.828 1.267 4.568 1.00 0.00 O ATOM 656 CB PHE A 46 4.281 0.595 2.209 1.00 0.00 C ATOM 657 CG PHE A 46 4.681 -0.721 2.879 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.244 -1.004 4.136 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.473 -1.607 2.219 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.615 -2.225 4.758 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.844 -2.828 2.841 1.00 0.00 C ATOM 662 CZ PHE A 46 5.407 -3.111 4.098 1.00 0.00 C ATOM 0 H PHE A 46 2.998 1.716 0.448 1.00 0.00 H new ATOM 0 HA PHE A 46 2.163 0.090 2.398 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.494 0.527 1.142 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.902 1.397 2.607 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.615 -0.300 4.660 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.820 -1.382 1.221 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.268 -2.450 5.756 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.473 -3.532 2.317 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.689 -4.040 4.571 1.00 0.00 H new ATOM 672 N GLU A 47 3.430 2.727 3.924 1.00 0.00 N ATOM 673 CA GLU A 47 3.381 3.496 5.156 1.00 0.00 C ATOM 674 C GLU A 47 1.933 3.657 5.624 1.00 0.00 C ATOM 675 O GLU A 47 1.554 3.135 6.671 1.00 0.00 O ATOM 676 CB GLU A 47 4.055 4.858 4.979 1.00 0.00 C ATOM 677 CG GLU A 47 5.517 4.809 5.429 1.00 0.00 C ATOM 678 CD GLU A 47 5.620 4.763 6.955 1.00 0.00 C ATOM 679 OE1 GLU A 47 4.767 4.081 7.561 1.00 0.00 O ATOM 680 OE2 GLU A 47 6.550 5.412 7.480 1.00 0.00 O ATOM 0 H GLU A 47 4.105 3.064 3.237 1.00 0.00 H new ATOM 0 HA GLU A 47 3.932 2.952 5.923 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.003 5.160 3.933 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.518 5.611 5.556 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.004 3.932 5.002 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.047 5.683 5.051 1.00 0.00 H new ATOM 687 N THR A 48 1.164 4.381 4.825 1.00 0.00 N ATOM 688 CA THR A 48 -0.234 4.618 5.144 1.00 0.00 C ATOM 689 C THR A 48 -0.985 3.290 5.263 1.00 0.00 C ATOM 690 O THR A 48 -1.584 3.003 6.299 1.00 0.00 O ATOM 691 CB THR A 48 -0.811 5.549 4.076 1.00 0.00 C ATOM 692 OG1 THR A 48 -0.272 6.827 4.401 1.00 0.00 O ATOM 693 CG2 THR A 48 -2.323 5.735 4.217 1.00 0.00 C ATOM 0 H THR A 48 1.482 4.812 3.957 1.00 0.00 H new ATOM 0 HA THR A 48 -0.342 5.105 6.113 1.00 0.00 H new ATOM 0 HB THR A 48 -0.585 5.151 3.087 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.594 7.491 3.757 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.682 6.404 3.435 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.819 4.769 4.123 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.547 6.165 5.193 1.00 0.00 H new ATOM 701 N ALA A 49 -0.929 2.516 4.189 1.00 0.00 N ATOM 702 CA ALA A 49 -1.597 1.226 4.161 1.00 0.00 C ATOM 703 C ALA A 49 -1.377 0.513 5.497 1.00 0.00 C ATOM 704 O ALA A 49 -2.335 0.122 6.161 1.00 0.00 O ATOM 705 CB ALA A 49 -1.082 0.410 2.974 1.00 0.00 C ATOM 0 H ALA A 49 -0.431 2.757 3.332 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.671 1.353 4.028 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.583 -0.558 2.953 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.288 0.946 2.047 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.007 0.260 3.075 1.00 0.00 H new ATOM 711 N LEU A 50 -0.109 0.367 5.851 1.00 0.00 N ATOM 712 CA LEU A 50 0.249 -0.292 7.096 1.00 0.00 C ATOM 713 C LEU A 50 -0.370 0.472 8.268 1.00 0.00 C ATOM 714 O LEU A 50 -1.124 -0.098 9.055 1.00 0.00 O ATOM 715 CB LEU A 50 1.767 -0.453 7.200 1.00 0.00 C ATOM 716 CG LEU A 50 2.261 -1.651 8.012 1.00 0.00 C ATOM 717 CD1 LEU A 50 1.896 -2.968 7.324 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.762 -1.546 8.288 1.00 0.00 C ATOM 0 H LEU A 50 0.683 0.694 5.298 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.158 -1.303 7.123 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.174 -0.530 6.192 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.179 0.454 7.641 1.00 0.00 H new ATOM 0 HG LEU A 50 1.755 -1.640 8.977 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.259 -3.804 7.922 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.813 -3.038 7.223 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.356 -3.002 6.336 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.087 -2.411 8.867 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.305 -1.517 7.343 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.966 -0.635 8.851 1.00 0.00 H new ATOM 730 N SER A 51 -0.027 1.749 8.348 1.00 0.00 N ATOM 731 CA SER A 51 -0.540 2.597 9.411 1.00 0.00 C ATOM 732 C SER A 51 -2.034 2.334 9.615 1.00 0.00 C ATOM 733 O SER A 51 -2.507 2.269 10.749 1.00 0.00 O ATOM 734 CB SER A 51 -0.299 4.075 9.102 1.00 0.00 C ATOM 735 OG SER A 51 0.925 4.545 9.660 1.00 0.00 O ATOM 0 H SER A 51 0.600 2.217 7.694 1.00 0.00 H new ATOM 0 HA SER A 51 -0.006 2.354 10.330 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.285 4.222 8.022 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.127 4.667 9.493 1.00 0.00 H new ATOM 0 HG SER A 51 1.043 5.492 9.439 1.00 0.00 H new ATOM 741 N THR A 52 -2.735 2.190 8.500 1.00 0.00 N ATOM 742 CA THR A 52 -4.164 1.936 8.543 1.00 0.00 C ATOM 743 C THR A 52 -4.441 0.539 9.104 1.00 0.00 C ATOM 744 O THR A 52 -5.003 0.403 10.190 1.00 0.00 O ATOM 745 CB THR A 52 -4.724 2.147 7.135 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.809 3.563 7.004 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.173 1.673 7.004 1.00 0.00 C ATOM 0 H THR A 52 -2.339 2.244 7.561 1.00 0.00 H new ATOM 0 HA THR A 52 -4.669 2.629 9.217 1.00 0.00 H new ATOM 0 HB THR A 52 -4.102 1.617 6.414 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.162 3.789 6.118 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.522 1.846 5.986 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.230 0.608 7.231 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.801 2.227 7.701 1.00 0.00 H new ATOM 755 N PHE A 53 -4.034 -0.462 8.339 1.00 0.00 N ATOM 756 CA PHE A 53 -4.231 -1.843 8.746 1.00 0.00 C ATOM 757 C PHE A 53 -3.888 -2.033 10.225 1.00 0.00 C ATOM 758 O PHE A 53 -4.642 -2.663 10.965 1.00 0.00 O ATOM 759 CB PHE A 53 -3.285 -2.698 7.901 1.00 0.00 C ATOM 760 CG PHE A 53 -3.032 -4.095 8.471 1.00 0.00 C ATOM 761 CD1 PHE A 53 -2.117 -4.270 9.462 1.00 0.00 C ATOM 762 CD2 PHE A 53 -3.722 -5.163 7.987 1.00 0.00 C ATOM 763 CE1 PHE A 53 -1.882 -5.566 9.991 1.00 0.00 C ATOM 764 CE2 PHE A 53 -3.488 -6.459 8.517 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.572 -6.634 9.507 1.00 0.00 C ATOM 0 H PHE A 53 -3.568 -0.345 7.439 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.273 -2.128 8.603 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.699 -2.796 6.897 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.332 -2.179 7.803 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.569 -3.423 9.847 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.448 -5.025 7.199 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.155 -5.704 10.778 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -4.037 -7.306 8.134 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.392 -7.620 9.909 1.00 0.00 H new ATOM 775 N PHE A 54 -2.749 -1.477 10.611 1.00 0.00 N ATOM 776 CA PHE A 54 -2.296 -1.578 11.988 1.00 0.00 C ATOM 777 C PHE A 54 -3.288 -0.908 12.941 1.00 0.00 C ATOM 778 O PHE A 54 -3.690 -1.501 13.941 1.00 0.00 O ATOM 779 CB PHE A 54 -0.954 -0.848 12.072 1.00 0.00 C ATOM 780 CG PHE A 54 0.262 -1.777 12.047 1.00 0.00 C ATOM 781 CD1 PHE A 54 0.620 -2.397 10.891 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.984 -1.982 13.181 1.00 0.00 C ATOM 783 CE1 PHE A 54 1.749 -3.259 10.868 1.00 0.00 C ATOM 784 CE2 PHE A 54 2.112 -2.844 13.158 1.00 0.00 C ATOM 785 CZ PHE A 54 2.471 -3.464 12.002 1.00 0.00 C ATOM 0 H PHE A 54 -2.126 -0.955 9.994 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.208 -2.626 12.275 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.880 -0.147 11.240 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -0.929 -0.258 12.988 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.046 -2.234 9.991 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.699 -1.489 14.099 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.034 -3.751 9.950 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.685 -3.007 14.059 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.329 -4.119 11.985 1.00 0.00 H new