USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 227 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -5.76! C(o=-6.9!,f=-5.8!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N CYS A 8 14.375 4.686 -10.155 1.00 0.00 N ATOM 100 CA CYS A 8 15.380 3.762 -10.665 1.00 0.00 C ATOM 101 C CYS A 8 16.718 4.468 -10.865 1.00 0.00 C ATOM 102 O CYS A 8 16.809 5.451 -11.600 1.00 0.00 O ATOM 103 CB CYS A 8 14.913 3.147 -11.986 1.00 0.00 C ATOM 104 SG CYS A 8 13.445 2.079 -11.831 1.00 0.00 S ATOM 0 HA CYS A 8 15.515 2.969 -9.929 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.693 3.949 -12.690 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.730 2.564 -12.412 1.00 0.00 H new ATOM 109 N GLY A 9 17.754 3.959 -10.205 1.00 0.00 N ATOM 110 CA GLY A 9 19.073 4.554 -10.323 1.00 0.00 C ATOM 111 C GLY A 9 19.233 5.786 -9.456 1.00 0.00 C ATOM 112 O GLY A 9 19.804 6.788 -9.888 1.00 0.00 O ATOM 0 H GLY A 9 17.704 3.146 -9.591 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.827 3.817 -10.045 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.256 4.820 -11.364 1.00 0.00 H new ATOM 116 N SER A 10 18.727 5.715 -8.229 1.00 0.00 N ATOM 117 CA SER A 10 18.812 6.836 -7.301 1.00 0.00 C ATOM 118 C SER A 10 19.375 6.386 -5.956 1.00 0.00 C ATOM 119 O SER A 10 20.152 7.101 -5.325 1.00 0.00 O ATOM 120 CB SER A 10 17.432 7.468 -7.103 1.00 0.00 C ATOM 121 OG SER A 10 17.449 8.408 -6.043 1.00 0.00 O ATOM 0 H SER A 10 18.254 4.893 -7.855 1.00 0.00 H new ATOM 0 HA SER A 10 19.486 7.579 -7.728 1.00 0.00 H new ATOM 0 HB2 SER A 10 17.118 7.959 -8.024 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.699 6.690 -6.891 1.00 0.00 H new ATOM 0 HG SER A 10 16.556 8.799 -5.938 1.00 0.00 H new ATOM 127 N GLY A 11 18.975 5.194 -5.523 1.00 0.00 N ATOM 128 CA GLY A 11 19.449 4.668 -4.256 1.00 0.00 C ATOM 129 C GLY A 11 19.752 3.184 -4.321 1.00 0.00 C ATOM 130 O GLY A 11 20.887 2.786 -4.577 1.00 0.00 O ATOM 0 H GLY A 11 18.332 4.584 -6.027 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.348 5.206 -3.956 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.698 4.849 -3.487 1.00 0.00 H new ATOM 134 N GLY A 12 18.732 2.363 -4.087 1.00 0.00 N ATOM 135 CA GLY A 12 18.916 0.924 -4.122 1.00 0.00 C ATOM 136 C GLY A 12 18.309 0.293 -5.360 1.00 0.00 C ATOM 137 O GLY A 12 18.512 -0.893 -5.623 1.00 0.00 O ATOM 0 H GLY A 12 17.783 2.669 -3.874 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.981 0.696 -4.086 1.00 0.00 H new ATOM 0 HA3 GLY A 12 18.465 0.481 -3.234 1.00 0.00 H new ATOM 141 N TRP A 13 17.562 1.085 -6.120 1.00 0.00 N ATOM 142 CA TRP A 13 16.922 0.596 -7.336 1.00 0.00 C ATOM 143 C TRP A 13 17.869 0.694 -8.527 1.00 0.00 C ATOM 144 O TRP A 13 18.470 1.740 -8.769 1.00 0.00 O ATOM 145 CB TRP A 13 15.644 1.388 -7.618 1.00 0.00 C ATOM 146 CG TRP A 13 14.853 1.698 -6.383 1.00 0.00 C ATOM 147 CD1 TRP A 13 14.822 2.884 -5.706 1.00 0.00 C ATOM 148 CD2 TRP A 13 13.980 0.809 -5.679 1.00 0.00 C ATOM 149 NE1 TRP A 13 13.983 2.785 -4.623 1.00 0.00 N ATOM 150 CE2 TRP A 13 13.453 1.522 -4.584 1.00 0.00 C ATOM 151 CE3 TRP A 13 13.591 -0.520 -5.866 1.00 0.00 C ATOM 152 CZ2 TRP A 13 12.560 0.950 -3.683 1.00 0.00 C ATOM 153 CZ3 TRP A 13 12.704 -1.087 -4.971 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.196 -0.353 -3.891 1.00 0.00 C ATOM 0 H TRP A 13 17.384 2.068 -5.916 1.00 0.00 H new ATOM 0 HA TRP A 13 16.665 -0.453 -7.185 1.00 0.00 H new ATOM 0 HB2 TRP A 13 15.906 2.321 -8.117 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.019 0.822 -8.309 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.376 3.769 -5.982 1.00 0.00 H new ATOM 0 HE1 TRP A 13 13.786 3.531 -3.956 1.00 0.00 H new ATOM 0 HE3 TRP A 13 13.977 -1.094 -6.696 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.168 1.514 -2.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.397 -2.114 -5.106 1.00 0.00 H new ATOM 0 HH2 TRP A 13 11.504 -0.825 -3.209 1.00 0.00 H new ATOM 165 N GLY A 14 17.997 -0.403 -9.268 1.00 0.00 N ATOM 166 CA GLY A 14 18.873 -0.418 -10.425 1.00 0.00 C ATOM 167 C GLY A 14 18.438 0.564 -11.494 1.00 0.00 C ATOM 168 O GLY A 14 17.587 1.424 -11.268 1.00 0.00 O ATOM 0 H GLY A 14 17.510 -1.281 -9.088 1.00 0.00 H new ATOM 0 HA2 GLY A 14 19.889 -0.181 -10.110 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.896 -1.423 -10.847 1.00 0.00 H new ATOM 172 N PRO A 15 19.031 0.443 -12.691 1.00 0.00 N ATOM 173 CA PRO A 15 18.716 1.319 -13.823 1.00 0.00 C ATOM 174 C PRO A 15 17.319 1.068 -14.380 1.00 0.00 C ATOM 175 O PRO A 15 16.505 1.986 -14.482 1.00 0.00 O ATOM 176 CB PRO A 15 19.780 0.954 -14.861 1.00 0.00 C ATOM 177 CG PRO A 15 20.172 -0.444 -14.526 1.00 0.00 C ATOM 178 CD PRO A 15 20.054 -0.560 -13.032 1.00 0.00 C ATOM 0 HA PRO A 15 18.722 2.371 -13.538 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.384 1.022 -15.874 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.634 1.629 -14.806 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.522 -1.162 -15.026 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.190 -0.653 -14.855 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.750 -1.562 -12.730 1.00 0.00 H new ATOM 0 HD3 PRO A 15 21.002 -0.351 -12.537 1.00 0.00 H new ATOM 186 N CYS A 16 17.047 -0.182 -14.740 1.00 0.00 N ATOM 187 CA CYS A 16 15.749 -0.556 -15.287 1.00 0.00 C ATOM 188 C CYS A 16 15.669 -2.062 -15.520 1.00 0.00 C ATOM 189 O CYS A 16 16.502 -2.638 -16.219 1.00 0.00 O ATOM 190 CB CYS A 16 15.492 0.188 -16.600 1.00 0.00 C ATOM 191 SG CYS A 16 14.286 1.547 -16.461 1.00 0.00 S ATOM 0 H CYS A 16 17.709 -0.954 -14.662 1.00 0.00 H new ATOM 0 HA CYS A 16 14.984 -0.277 -14.562 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.436 0.590 -16.968 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.137 -0.524 -17.345 1.00 0.00 H new ATOM 196 N LEU A 17 14.660 -2.693 -14.928 1.00 0.00 N ATOM 197 CA LEU A 17 14.470 -4.132 -15.070 1.00 0.00 C ATOM 198 C LEU A 17 13.053 -4.451 -15.536 1.00 0.00 C ATOM 199 O LEU A 17 12.078 -3.835 -15.104 1.00 0.00 O ATOM 200 CB LEU A 17 14.754 -4.838 -13.743 1.00 0.00 C ATOM 201 CG LEU A 17 14.394 -6.322 -13.682 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.634 -7.181 -13.880 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.720 -6.653 -12.358 1.00 0.00 C ATOM 0 H LEU A 17 13.962 -2.231 -14.346 1.00 0.00 H new ATOM 0 HA LEU A 17 15.170 -4.493 -15.823 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.815 -4.733 -13.518 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.208 -4.320 -12.955 1.00 0.00 H new ATOM 0 HG LEU A 17 13.694 -6.540 -14.488 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.358 -8.234 -13.833 1.00 0.00 H new ATOM 0 HD12 LEU A 17 16.075 -6.964 -14.853 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.358 -6.961 -13.096 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.471 -7.714 -12.332 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.397 -6.419 -11.537 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.809 -6.063 -12.256 1.00 0.00 H new ATOM 215 N PRO A 18 12.934 -5.438 -16.436 1.00 0.00 N ATOM 216 CA PRO A 18 11.639 -5.863 -16.977 1.00 0.00 C ATOM 217 C PRO A 18 10.782 -6.576 -15.937 1.00 0.00 C ATOM 218 O PRO A 18 11.215 -7.552 -15.325 1.00 0.00 O ATOM 219 CB PRO A 18 12.025 -6.827 -18.103 1.00 0.00 C ATOM 220 CG PRO A 18 13.368 -7.343 -17.716 1.00 0.00 C ATOM 221 CD PRO A 18 14.053 -6.216 -16.994 1.00 0.00 C ATOM 0 HA PRO A 18 11.038 -5.016 -17.308 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.301 -7.637 -18.196 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.059 -6.318 -19.066 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.279 -8.220 -17.075 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.937 -7.647 -18.595 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.716 -6.584 -16.211 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.661 -5.616 -17.671 1.00 0.00 H new ATOM 229 N ILE A 19 9.564 -6.081 -15.742 1.00 0.00 N ATOM 230 CA ILE A 19 8.646 -6.672 -14.777 1.00 0.00 C ATOM 231 C ILE A 19 8.393 -8.143 -15.088 1.00 0.00 C ATOM 232 O ILE A 19 7.966 -8.907 -14.222 1.00 0.00 O ATOM 233 CB ILE A 19 7.298 -5.926 -14.751 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.524 -4.428 -14.532 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.398 -6.496 -13.666 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.249 -3.615 -14.554 1.00 0.00 C ATOM 0 H ILE A 19 9.191 -5.273 -16.239 1.00 0.00 H new ATOM 0 HA ILE A 19 9.119 -6.586 -13.799 1.00 0.00 H new ATOM 0 HB ILE A 19 6.805 -6.063 -15.713 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.023 -4.280 -13.574 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.197 -4.054 -15.303 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.450 -5.959 -13.660 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.215 -7.552 -13.863 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.883 -6.386 -12.696 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.485 -2.563 -14.392 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.759 -3.733 -15.521 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.582 -3.962 -13.765 1.00 0.00 H new ATOM 248 N VAL A 20 8.662 -8.535 -16.329 1.00 0.00 N ATOM 249 CA VAL A 20 8.466 -9.916 -16.754 1.00 0.00 C ATOM 250 C VAL A 20 9.288 -10.875 -15.900 1.00 0.00 C ATOM 251 O VAL A 20 8.963 -12.058 -15.790 1.00 0.00 O ATOM 252 CB VAL A 20 8.850 -10.107 -18.234 1.00 0.00 C ATOM 253 CG1 VAL A 20 10.358 -10.019 -18.411 1.00 0.00 C ATOM 254 CG2 VAL A 20 8.320 -11.435 -18.754 1.00 0.00 C ATOM 0 H VAL A 20 9.016 -7.916 -17.058 1.00 0.00 H new ATOM 0 HA VAL A 20 7.406 -10.139 -16.629 1.00 0.00 H new ATOM 0 HB VAL A 20 8.394 -9.306 -18.816 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.610 -10.156 -19.463 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.707 -9.041 -18.079 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.840 -10.796 -17.818 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.600 -11.554 -19.801 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.746 -12.251 -18.170 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.234 -11.453 -18.665 1.00 0.00 H new ATOM 264 N ASP A 21 10.352 -10.358 -15.296 1.00 0.00 N ATOM 265 CA ASP A 21 11.220 -11.168 -14.450 1.00 0.00 C ATOM 266 C ASP A 21 11.131 -10.720 -12.994 1.00 0.00 C ATOM 267 O ASP A 21 11.744 -11.320 -12.110 1.00 0.00 O ATOM 268 CB ASP A 21 12.667 -11.082 -14.936 1.00 0.00 C ATOM 269 CG ASP A 21 13.588 -12.023 -14.184 1.00 0.00 C ATOM 270 OD1 ASP A 21 13.486 -13.248 -14.398 1.00 0.00 O ATOM 271 OD2 ASP A 21 14.409 -11.533 -13.380 1.00 0.00 O ATOM 0 H ASP A 21 10.634 -9.381 -15.377 1.00 0.00 H new ATOM 0 HA ASP A 21 10.885 -12.203 -14.514 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.704 -11.315 -16.000 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.025 -10.059 -14.821 1.00 0.00 H new ATOM 276 N LEU A 22 10.366 -9.662 -12.752 1.00 0.00 N ATOM 277 CA LEU A 22 10.197 -9.132 -11.403 1.00 0.00 C ATOM 278 C LEU A 22 9.923 -10.254 -10.408 1.00 0.00 C ATOM 279 O LEU A 22 9.458 -11.331 -10.783 1.00 0.00 O ATOM 280 CB LEU A 22 9.054 -8.116 -11.372 1.00 0.00 C ATOM 281 CG LEU A 22 9.330 -6.817 -10.614 1.00 0.00 C ATOM 282 CD1 LEU A 22 10.294 -5.938 -11.396 1.00 0.00 C ATOM 283 CD2 LEU A 22 8.031 -6.074 -10.338 1.00 0.00 C ATOM 0 H LEU A 22 9.853 -9.154 -13.472 1.00 0.00 H new ATOM 0 HA LEU A 22 11.124 -8.635 -11.116 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.790 -7.865 -12.399 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.182 -8.594 -10.927 1.00 0.00 H new ATOM 0 HG LEU A 22 9.792 -7.067 -9.659 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.479 -5.018 -10.842 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.235 -6.469 -11.541 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.860 -5.696 -12.366 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.247 -5.152 -9.798 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.541 -5.835 -11.282 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.374 -6.702 -9.736 1.00 0.00 H new ATOM 295 N LEU A 23 10.211 -9.994 -9.137 1.00 0.00 N ATOM 296 CA LEU A 23 9.993 -10.982 -8.086 1.00 0.00 C ATOM 297 C LEU A 23 9.394 -10.331 -6.843 1.00 0.00 C ATOM 298 O LEU A 23 8.864 -11.014 -5.966 1.00 0.00 O ATOM 299 CB LEU A 23 11.310 -11.673 -7.728 1.00 0.00 C ATOM 300 CG LEU A 23 11.353 -12.372 -6.369 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.279 -13.578 -6.417 1.00 0.00 C ATOM 302 CD2 LEU A 23 11.796 -11.401 -5.284 1.00 0.00 C ATOM 0 H LEU A 23 10.596 -9.108 -8.810 1.00 0.00 H new ATOM 0 HA LEU A 23 9.289 -11.725 -8.460 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.532 -12.409 -8.500 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.107 -10.930 -7.757 1.00 0.00 H new ATOM 0 HG LEU A 23 10.348 -12.721 -6.130 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.297 -14.062 -5.441 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.919 -14.284 -7.166 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.286 -13.253 -6.679 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.821 -11.915 -4.323 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.791 -11.022 -5.519 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.094 -10.569 -5.232 1.00 0.00 H new ATOM 314 N CYS A 24 9.478 -9.007 -6.776 1.00 0.00 N ATOM 315 CA CYS A 24 8.942 -8.262 -5.643 1.00 0.00 C ATOM 316 C CYS A 24 7.595 -7.636 -5.991 1.00 0.00 C ATOM 317 O CYS A 24 7.129 -7.733 -7.127 1.00 0.00 O ATOM 318 CB CYS A 24 9.926 -7.174 -5.210 1.00 0.00 C ATOM 319 SG CYS A 24 11.648 -7.484 -5.718 1.00 0.00 S ATOM 0 H CYS A 24 9.913 -8.427 -7.494 1.00 0.00 H new ATOM 0 HA CYS A 24 8.796 -8.960 -4.818 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.602 -6.220 -5.626 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.890 -7.078 -4.125 1.00 0.00 H new ATOM 324 N ILE A 25 6.975 -6.994 -5.007 1.00 0.00 N ATOM 325 CA ILE A 25 5.683 -6.351 -5.209 1.00 0.00 C ATOM 326 C ILE A 25 5.733 -4.879 -4.813 1.00 0.00 C ATOM 327 O ILE A 25 5.088 -4.035 -5.435 1.00 0.00 O ATOM 328 CB ILE A 25 4.573 -7.051 -4.403 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.557 -8.549 -4.711 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.221 -6.426 -4.711 1.00 0.00 C ATOM 331 CD1 ILE A 25 3.573 -9.329 -3.866 1.00 0.00 C ATOM 0 H ILE A 25 7.347 -6.905 -4.061 1.00 0.00 H new ATOM 0 HA ILE A 25 5.454 -6.431 -6.272 1.00 0.00 H new ATOM 0 HB ILE A 25 4.778 -6.920 -3.340 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.314 -8.693 -5.764 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.557 -8.954 -4.557 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.447 -6.931 -4.134 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.240 -5.369 -4.446 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.006 -6.529 -5.775 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.616 -10.384 -4.138 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.828 -9.216 -2.812 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.565 -8.950 -4.038 1.00 0.00 H new ATOM 343 N VAL A 26 6.505 -4.578 -3.774 1.00 0.00 N ATOM 344 CA VAL A 26 6.643 -3.207 -3.295 1.00 0.00 C ATOM 345 C VAL A 26 7.797 -2.495 -3.992 1.00 0.00 C ATOM 346 O VAL A 26 8.253 -1.443 -3.543 1.00 0.00 O ATOM 347 CB VAL A 26 6.873 -3.165 -1.773 1.00 0.00 C ATOM 348 CG1 VAL A 26 6.626 -1.764 -1.234 1.00 0.00 C ATOM 349 CG2 VAL A 26 5.982 -4.179 -1.072 1.00 0.00 C ATOM 0 H VAL A 26 7.045 -5.265 -3.247 1.00 0.00 H new ATOM 0 HA VAL A 26 5.710 -2.695 -3.528 1.00 0.00 H new ATOM 0 HB VAL A 26 7.912 -3.428 -1.573 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.793 -1.754 -0.157 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.310 -1.064 -1.714 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.598 -1.469 -1.444 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.157 -4.136 0.003 1.00 0.00 H new ATOM 0 HG22 VAL A 26 4.937 -3.949 -1.279 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.212 -5.180 -1.437 1.00 0.00 H new ATOM 359 N HIS A 27 8.264 -3.075 -5.093 1.00 0.00 N ATOM 360 CA HIS A 27 9.365 -2.495 -5.854 1.00 0.00 C ATOM 361 C HIS A 27 9.038 -1.067 -6.280 1.00 0.00 C ATOM 362 O HIS A 27 8.025 -0.502 -5.868 1.00 0.00 O ATOM 363 CB HIS A 27 9.668 -3.350 -7.085 1.00 0.00 C ATOM 364 CG HIS A 27 8.691 -3.157 -8.204 1.00 0.00 C ATOM 365 ND1 HIS A 27 7.347 -3.002 -8.188 1.00 0.00 N flip ATOM 366 CD2 HIS A 27 9.065 -3.109 -9.530 1.00 0.00 C flip ATOM 367 CE1 HIS A 27 6.937 -2.863 -9.491 1.00 0.00 C flip ATOM 368 NE2 HIS A 27 7.993 -2.931 -10.281 1.00 0.00 N flip ATOM 0 H HIS A 27 7.898 -3.946 -5.478 1.00 0.00 H new ATOM 0 HA HIS A 27 10.245 -2.471 -5.212 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.670 -3.114 -7.444 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.673 -4.401 -6.795 1.00 0.00 H new ATOM 0 HD1 HIS A 27 6.749 -2.991 -7.361 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.076 -3.202 -9.897 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.917 -2.721 -9.817 1.00 0.00 H new ATOM 376 N VAL A 28 9.903 -0.488 -7.108 1.00 0.00 N ATOM 377 CA VAL A 28 9.705 0.874 -7.590 1.00 0.00 C ATOM 378 C VAL A 28 9.738 0.927 -9.113 1.00 0.00 C ATOM 379 O VAL A 28 10.537 0.242 -9.753 1.00 0.00 O ATOM 380 CB VAL A 28 10.777 1.828 -7.030 1.00 0.00 C ATOM 381 CG1 VAL A 28 10.922 3.051 -7.923 1.00 0.00 C ATOM 382 CG2 VAL A 28 10.435 2.235 -5.605 1.00 0.00 C ATOM 0 H VAL A 28 10.747 -0.941 -7.459 1.00 0.00 H new ATOM 0 HA VAL A 28 8.724 1.196 -7.239 1.00 0.00 H new ATOM 0 HB VAL A 28 11.733 1.304 -7.014 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.684 3.714 -7.512 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.216 2.737 -8.925 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.970 3.580 -7.973 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.203 2.909 -5.225 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.470 2.741 -5.593 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.387 1.347 -4.975 1.00 0.00 H new ATOM 392 N THR A 29 8.865 1.747 -9.690 1.00 0.00 N ATOM 393 CA THR A 29 8.793 1.891 -11.138 1.00 0.00 C ATOM 394 C THR A 29 8.797 3.360 -11.546 1.00 0.00 C ATOM 395 O THR A 29 8.007 3.783 -12.390 1.00 0.00 O ATOM 396 CB THR A 29 7.531 1.216 -11.707 1.00 0.00 C ATOM 397 OG1 THR A 29 6.435 1.381 -10.801 1.00 0.00 O ATOM 398 CG2 THR A 29 7.773 -0.266 -11.953 1.00 0.00 C ATOM 0 H THR A 29 8.198 2.322 -9.176 1.00 0.00 H new ATOM 0 HA THR A 29 9.676 1.401 -11.548 1.00 0.00 H new ATOM 0 HB THR A 29 7.290 1.691 -12.658 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.637 0.950 -11.172 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.868 -0.721 -12.355 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.588 -0.388 -12.667 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.037 -0.752 -11.014 1.00 0.00 H new ATOM 406 N VAL A 30 9.693 4.134 -10.941 1.00 0.00 N ATOM 407 CA VAL A 30 9.801 5.557 -11.243 1.00 0.00 C ATOM 408 C VAL A 30 11.087 5.860 -12.004 1.00 0.00 C ATOM 409 O VAL A 30 12.149 5.325 -11.688 1.00 0.00 O ATOM 410 CB VAL A 30 9.764 6.407 -9.959 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.666 7.886 -10.301 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.607 5.979 -9.070 1.00 0.00 C ATOM 0 H VAL A 30 10.354 3.800 -10.240 1.00 0.00 H new ATOM 0 HA VAL A 30 8.944 5.816 -11.865 1.00 0.00 H new ATOM 0 HB VAL A 30 10.692 6.246 -9.410 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.641 8.471 -9.382 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.531 8.180 -10.895 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.755 8.068 -10.872 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.596 6.590 -8.167 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.668 6.109 -9.608 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.727 4.931 -8.797 1.00 0.00 H new ATOM 422 N GLY A 31 10.983 6.724 -13.010 1.00 0.00 N ATOM 423 CA GLY A 31 12.145 7.085 -13.800 1.00 0.00 C ATOM 424 C GLY A 31 12.436 6.079 -14.896 1.00 0.00 C ATOM 425 O GLY A 31 13.314 6.296 -15.732 1.00 0.00 O ATOM 0 H GLY A 31 10.115 7.180 -13.291 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.987 8.067 -14.245 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.014 7.167 -13.147 1.00 0.00 H new ATOM 429 N CYS A 32 11.699 4.973 -14.892 1.00 0.00 N ATOM 430 CA CYS A 32 11.883 3.928 -15.892 1.00 0.00 C ATOM 431 C CYS A 32 10.829 4.034 -16.990 1.00 0.00 C ATOM 432 O CYS A 32 9.991 4.935 -16.976 1.00 0.00 O ATOM 433 CB CYS A 32 11.814 2.547 -15.235 1.00 0.00 C ATOM 434 SG CYS A 32 13.430 1.897 -14.701 1.00 0.00 S ATOM 0 H CYS A 32 10.969 4.777 -14.207 1.00 0.00 H new ATOM 0 HA CYS A 32 12.866 4.060 -16.343 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.152 2.600 -14.371 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.366 1.844 -15.937 1.00 0.00 H new ATOM 439 N SER A 33 10.878 3.106 -17.941 1.00 0.00 N ATOM 440 CA SER A 33 9.930 3.097 -19.049 1.00 0.00 C ATOM 441 C SER A 33 8.714 2.238 -18.716 1.00 0.00 C ATOM 442 O SER A 33 8.820 1.240 -18.006 1.00 0.00 O ATOM 443 CB SER A 33 10.604 2.576 -20.320 1.00 0.00 C ATOM 444 OG SER A 33 10.079 3.210 -21.473 1.00 0.00 O ATOM 0 H SER A 33 11.564 2.351 -17.966 1.00 0.00 H new ATOM 0 HA SER A 33 9.595 4.121 -19.217 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.678 2.750 -20.263 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.459 1.498 -20.396 1.00 0.00 H new ATOM 0 HG SER A 33 10.528 2.861 -22.271 1.00 0.00 H new ATOM 450 N GLY A 34 7.556 2.636 -19.236 1.00 0.00 N ATOM 451 CA GLY A 34 6.335 1.894 -18.983 1.00 0.00 C ATOM 452 C GLY A 34 6.475 0.420 -19.309 1.00 0.00 C ATOM 453 O GLY A 34 6.611 0.044 -20.472 1.00 0.00 O ATOM 0 H GLY A 34 7.442 3.459 -19.828 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.055 2.006 -17.935 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.525 2.319 -19.576 1.00 0.00 H new ATOM 457 N GLY A 35 6.445 -0.418 -18.277 1.00 0.00 N ATOM 458 CA GLY A 35 6.572 -1.849 -18.479 1.00 0.00 C ATOM 459 C GLY A 35 7.818 -2.418 -17.830 1.00 0.00 C ATOM 460 O GLY A 35 8.007 -3.634 -17.790 1.00 0.00 O ATOM 0 H GLY A 35 6.335 -0.131 -17.304 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.693 -2.350 -18.072 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.594 -2.061 -19.548 1.00 0.00 H new ATOM 464 N PHE A 36 8.672 -1.537 -17.320 1.00 0.00 N ATOM 465 CA PHE A 36 9.909 -1.958 -16.671 1.00 0.00 C ATOM 466 C PHE A 36 10.074 -1.273 -15.318 1.00 0.00 C ATOM 467 O PHE A 36 9.964 -0.052 -15.211 1.00 0.00 O ATOM 468 CB PHE A 36 11.111 -1.644 -17.564 1.00 0.00 C ATOM 469 CG PHE A 36 10.976 -2.179 -18.961 1.00 0.00 C ATOM 470 CD1 PHE A 36 10.225 -1.500 -19.908 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.599 -3.360 -19.329 1.00 0.00 C ATOM 472 CE1 PHE A 36 10.098 -1.990 -21.193 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.477 -3.856 -20.613 1.00 0.00 C ATOM 474 CZ PHE A 36 10.726 -3.169 -21.547 1.00 0.00 C ATOM 0 H PHE A 36 8.531 -0.527 -17.343 1.00 0.00 H new ATOM 0 HA PHE A 36 9.857 -3.035 -16.509 1.00 0.00 H new ATOM 0 HB2 PHE A 36 11.248 -0.564 -17.609 1.00 0.00 H new ATOM 0 HB3 PHE A 36 12.010 -2.060 -17.109 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.734 -0.577 -19.638 1.00 0.00 H new ATOM 0 HD2 PHE A 36 12.188 -3.900 -18.603 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.508 -1.452 -21.921 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.968 -4.779 -20.886 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.630 -3.553 -22.552 1.00 0.00 H new ATOM 484 N GLY A 37 10.337 -2.069 -14.286 1.00 0.00 N ATOM 485 CA GLY A 37 10.512 -1.522 -12.953 1.00 0.00 C ATOM 486 C GLY A 37 11.868 -1.856 -12.363 1.00 0.00 C ATOM 487 O GLY A 37 12.743 -2.377 -13.055 1.00 0.00 O ATOM 0 H GLY A 37 10.432 -3.083 -14.349 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.392 -0.439 -12.989 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.730 -1.908 -12.300 1.00 0.00 H new ATOM 491 N CYS A 38 12.044 -1.554 -11.081 1.00 0.00 N ATOM 492 CA CYS A 38 13.303 -1.823 -10.397 1.00 0.00 C ATOM 493 C CYS A 38 13.058 -2.242 -8.951 1.00 0.00 C ATOM 494 O CYS A 38 12.150 -1.735 -8.291 1.00 0.00 O ATOM 495 CB CYS A 38 14.203 -0.586 -10.436 1.00 0.00 C ATOM 496 SG CYS A 38 14.230 0.263 -12.047 1.00 0.00 S ATOM 0 H CYS A 38 11.330 -1.122 -10.494 1.00 0.00 H new ATOM 0 HA CYS A 38 13.801 -2.643 -10.915 1.00 0.00 H new ATOM 0 HB2 CYS A 38 13.870 0.117 -9.672 1.00 0.00 H new ATOM 0 HB3 CYS A 38 15.220 -0.881 -10.176 1.00 0.00 H new ATOM 501 N CYS A 39 13.874 -3.171 -8.463 1.00 0.00 N ATOM 502 CA CYS A 39 13.747 -3.660 -7.096 1.00 0.00 C ATOM 503 C CYS A 39 14.987 -3.311 -6.277 1.00 0.00 C ATOM 504 O CYS A 39 16.008 -2.895 -6.824 1.00 0.00 O ATOM 505 CB CYS A 39 13.528 -5.174 -7.091 1.00 0.00 C ATOM 506 SG CYS A 39 12.483 -5.770 -5.723 1.00 0.00 S ATOM 0 H CYS A 39 14.631 -3.600 -8.995 1.00 0.00 H new ATOM 0 HA CYS A 39 12.884 -3.174 -6.641 1.00 0.00 H new ATOM 0 HB2 CYS A 39 13.072 -5.467 -8.037 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.497 -5.670 -7.037 1.00 0.00 H new ATOM 511 N ARG A 40 14.889 -3.485 -4.963 1.00 0.00 N ATOM 512 CA ARG A 40 16.001 -3.188 -4.068 1.00 0.00 C ATOM 513 C ARG A 40 17.185 -4.109 -4.348 1.00 0.00 C ATOM 514 O ARG A 40 17.160 -5.290 -4.003 1.00 0.00 O ATOM 515 CB ARG A 40 15.562 -3.333 -2.609 1.00 0.00 C ATOM 516 CG ARG A 40 14.341 -2.501 -2.255 1.00 0.00 C ATOM 517 CD ARG A 40 14.719 -1.063 -1.937 1.00 0.00 C ATOM 518 NE ARG A 40 15.421 -0.951 -0.661 1.00 0.00 N ATOM 519 CZ ARG A 40 16.406 -0.088 -0.437 1.00 0.00 C ATOM 520 NH1 ARG A 40 16.803 0.734 -1.398 1.00 0.00 N ATOM 521 NH2 ARG A 40 16.996 -0.046 0.751 1.00 0.00 N ATOM 0 H ARG A 40 14.051 -3.830 -4.495 1.00 0.00 H new ATOM 0 HA ARG A 40 16.313 -2.159 -4.246 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.348 -4.382 -2.406 1.00 0.00 H new ATOM 0 HB3 ARG A 40 16.388 -3.045 -1.959 1.00 0.00 H new ATOM 0 HG2 ARG A 40 13.635 -2.518 -3.085 1.00 0.00 H new ATOM 0 HG3 ARG A 40 13.834 -2.943 -1.397 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.350 -0.669 -2.734 1.00 0.00 H new ATOM 0 HD3 ARG A 40 13.819 -0.449 -1.911 1.00 0.00 H new ATOM 0 HE ARG A 40 15.140 -1.569 0.100 1.00 0.00 H new ATOM 0 HH11 ARG A 40 16.352 0.705 -2.312 1.00 0.00 H new ATOM 0 HH12 ARG A 40 17.559 1.395 -1.223 1.00 0.00 H new ATOM 0 HH21 ARG A 40 16.693 -0.677 1.493 1.00 0.00 H new ATOM 0 HH22 ARG A 40 17.752 0.617 0.922 1.00 0.00 H new ATOM 535 N ILE A 41 18.219 -3.559 -4.976 1.00 0.00 N ATOM 536 CA ILE A 41 19.412 -4.331 -5.302 1.00 0.00 C ATOM 537 C ILE A 41 20.496 -4.139 -4.248 1.00 0.00 C ATOM 538 O ILE A 41 21.033 -5.107 -3.711 1.00 0.00 O ATOM 539 CB ILE A 41 19.977 -3.939 -6.680 1.00 0.00 C ATOM 540 CG1 ILE A 41 18.936 -4.192 -7.773 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.254 -4.713 -6.969 1.00 0.00 C ATOM 542 CD1 ILE A 41 19.416 -3.827 -9.161 1.00 0.00 C ATOM 0 H ILE A 41 18.255 -2.583 -5.269 1.00 0.00 H new ATOM 0 HA ILE A 41 19.113 -5.379 -5.325 1.00 0.00 H new ATOM 0 HB ILE A 41 20.215 -2.875 -6.669 1.00 0.00 H new ATOM 0 HG12 ILE A 41 18.656 -5.245 -7.760 1.00 0.00 H new ATOM 0 HG13 ILE A 41 18.036 -3.620 -7.546 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.641 -4.425 -7.946 1.00 0.00 H new ATOM 0 HG22 ILE A 41 21.997 -4.488 -6.204 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.041 -5.782 -6.964 1.00 0.00 H new ATOM 0 HD11 ILE A 41 18.627 -4.033 -9.885 1.00 0.00 H new ATOM 0 HD12 ILE A 41 19.669 -2.767 -9.191 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.298 -4.418 -9.408 1.00 0.00 H new ATOM 554 N GLY A 42 20.812 -2.882 -3.953 1.00 0.00 N ATOM 555 CA GLY A 42 21.829 -2.585 -2.962 1.00 0.00 C ATOM 556 C GLY A 42 23.199 -3.093 -3.367 1.00 0.00 C ATOM 557 O GLY A 42 24.218 -2.606 -2.878 1.00 0.00 O ATOM 0 H GLY A 42 20.381 -2.064 -4.383 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.876 -1.507 -2.806 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.546 -3.033 -2.010 1.00 0.00 H new