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 -44:sc= 0.0147 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -7.73! C(o=-8.5!,f=-7.7!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.022 USER MOD ----------------------------------------------------------------- ATOM 99 N CYS A 8 14.367 4.691 -9.987 1.00 0.00 N ATOM 100 CA CYS A 8 15.276 3.735 -10.609 1.00 0.00 C ATOM 101 C CYS A 8 16.631 4.378 -10.892 1.00 0.00 C ATOM 102 O CYS A 8 16.718 5.383 -11.596 1.00 0.00 O ATOM 103 CB CYS A 8 14.673 3.197 -11.907 1.00 0.00 C ATOM 104 SG CYS A 8 13.353 1.967 -11.660 1.00 0.00 S ATOM 0 HA CYS A 8 15.424 2.908 -9.915 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.274 4.032 -12.483 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.466 2.748 -12.505 1.00 0.00 H new ATOM 109 N GLY A 9 17.687 3.790 -10.338 1.00 0.00 N ATOM 110 CA GLY A 9 19.023 4.319 -10.542 1.00 0.00 C ATOM 111 C GLY A 9 19.254 5.616 -9.793 1.00 0.00 C ATOM 112 O GLY A 9 20.010 6.476 -10.245 1.00 0.00 O ATOM 0 H GLY A 9 17.641 2.957 -9.752 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.756 3.580 -10.218 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.186 4.484 -11.607 1.00 0.00 H new ATOM 116 N SER A 10 18.600 5.759 -8.644 1.00 0.00 N ATOM 117 CA SER A 10 18.734 6.963 -7.833 1.00 0.00 C ATOM 118 C SER A 10 19.329 6.635 -6.467 1.00 0.00 C ATOM 119 O SER A 10 19.757 7.525 -5.734 1.00 0.00 O ATOM 120 CB SER A 10 17.373 7.640 -7.660 1.00 0.00 C ATOM 121 OG SER A 10 17.523 8.991 -7.258 1.00 0.00 O ATOM 0 H SER A 10 17.972 5.056 -8.254 1.00 0.00 H new ATOM 0 HA SER A 10 19.409 7.646 -8.349 1.00 0.00 H new ATOM 0 HB2 SER A 10 16.819 7.596 -8.598 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.786 7.099 -6.918 1.00 0.00 H new ATOM 0 HG SER A 10 18.207 9.050 -6.558 1.00 0.00 H new ATOM 127 N GLY A 11 19.353 5.348 -6.132 1.00 0.00 N ATOM 128 CA GLY A 11 19.897 4.924 -4.856 1.00 0.00 C ATOM 129 C GLY A 11 20.280 3.457 -4.848 1.00 0.00 C ATOM 130 O GLY A 11 21.428 3.107 -5.120 1.00 0.00 O ATOM 0 H GLY A 11 19.005 4.592 -6.722 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.774 5.527 -4.620 1.00 0.00 H new ATOM 0 HA3 GLY A 11 19.163 5.109 -4.072 1.00 0.00 H new ATOM 134 N GLY A 12 19.317 2.597 -4.533 1.00 0.00 N ATOM 135 CA GLY A 12 19.580 1.170 -4.495 1.00 0.00 C ATOM 136 C GLY A 12 18.925 0.428 -5.643 1.00 0.00 C ATOM 137 O GLY A 12 19.172 -0.761 -5.844 1.00 0.00 O ATOM 0 H GLY A 12 18.359 2.863 -4.303 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.656 1.001 -4.525 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.220 0.762 -3.551 1.00 0.00 H new ATOM 141 N TRP A 13 18.087 1.131 -6.396 1.00 0.00 N ATOM 142 CA TRP A 13 17.392 0.530 -7.530 1.00 0.00 C ATOM 143 C TRP A 13 18.247 0.599 -8.791 1.00 0.00 C ATOM 144 O TRP A 13 18.828 1.637 -9.102 1.00 0.00 O ATOM 145 CB TRP A 13 16.055 1.235 -7.766 1.00 0.00 C ATOM 146 CG TRP A 13 15.320 1.554 -6.500 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.320 2.744 -5.830 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.478 0.669 -5.752 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.529 2.652 -4.710 1.00 0.00 N ATOM 150 CE2 TRP A 13 14.001 1.391 -4.640 1.00 0.00 C ATOM 151 CE3 TRP A 13 14.080 -0.660 -5.913 1.00 0.00 C ATOM 152 CZ2 TRP A 13 13.148 0.824 -3.696 1.00 0.00 C ATOM 153 CZ3 TRP A 13 13.234 -1.221 -4.976 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.774 -0.479 -3.879 1.00 0.00 C ATOM 0 H TRP A 13 17.872 2.116 -6.243 1.00 0.00 H new ATOM 0 HA TRP A 13 17.206 -0.518 -7.297 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.232 2.158 -8.317 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.426 0.604 -8.394 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.862 3.627 -6.135 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.362 3.402 -4.039 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.428 -1.239 -6.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.794 1.393 -2.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.922 -2.249 -5.090 1.00 0.00 H new ATOM 0 HH2 TRP A 13 12.112 -0.945 -3.165 1.00 0.00 H new ATOM 165 N GLY A 14 18.319 -0.515 -9.513 1.00 0.00 N ATOM 166 CA GLY A 14 19.106 -0.559 -10.732 1.00 0.00 C ATOM 167 C GLY A 14 18.625 0.437 -11.769 1.00 0.00 C ATOM 168 O GLY A 14 17.796 1.304 -11.490 1.00 0.00 O ATOM 0 H GLY A 14 17.847 -1.387 -9.276 1.00 0.00 H new ATOM 0 HA2 GLY A 14 20.150 -0.356 -10.494 1.00 0.00 H new ATOM 0 HA3 GLY A 14 19.065 -1.564 -11.151 1.00 0.00 H new ATOM 172 N PRO A 15 19.152 0.321 -12.996 1.00 0.00 N ATOM 173 CA PRO A 15 18.787 1.210 -14.102 1.00 0.00 C ATOM 174 C PRO A 15 17.360 0.977 -14.587 1.00 0.00 C ATOM 175 O PRO A 15 16.552 1.905 -14.640 1.00 0.00 O ATOM 176 CB PRO A 15 19.790 0.844 -15.199 1.00 0.00 C ATOM 177 CG PRO A 15 20.185 -0.561 -14.897 1.00 0.00 C ATOM 178 CD PRO A 15 20.145 -0.689 -13.399 1.00 0.00 C ATOM 0 HA PRO A 15 18.820 2.259 -13.808 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.341 0.925 -16.189 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.653 1.510 -15.185 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.502 -1.268 -15.368 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.182 -0.777 -15.281 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.847 -1.691 -13.089 1.00 0.00 H new ATOM 0 HD3 PRO A 15 21.120 -0.494 -12.953 1.00 0.00 H new ATOM 186 N CYS A 16 17.055 -0.267 -14.939 1.00 0.00 N ATOM 187 CA CYS A 16 15.725 -0.623 -15.419 1.00 0.00 C ATOM 188 C CYS A 16 15.609 -2.130 -15.632 1.00 0.00 C ATOM 189 O CYS A 16 16.402 -2.729 -16.359 1.00 0.00 O ATOM 190 CB CYS A 16 15.418 0.113 -16.725 1.00 0.00 C ATOM 191 SG CYS A 16 14.259 1.506 -16.539 1.00 0.00 S ATOM 0 H CYS A 16 17.712 -1.047 -14.901 1.00 0.00 H new ATOM 0 HA CYS A 16 15.000 -0.324 -14.662 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.351 0.485 -17.148 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.004 -0.597 -17.441 1.00 0.00 H new ATOM 196 N LEU A 17 14.615 -2.736 -14.993 1.00 0.00 N ATOM 197 CA LEU A 17 14.393 -4.173 -15.111 1.00 0.00 C ATOM 198 C LEU A 17 12.952 -4.470 -15.513 1.00 0.00 C ATOM 199 O LEU A 17 12.008 -3.826 -15.054 1.00 0.00 O ATOM 200 CB LEU A 17 14.720 -4.870 -13.790 1.00 0.00 C ATOM 201 CG LEU A 17 14.318 -6.342 -13.689 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.521 -7.242 -13.924 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.689 -6.632 -12.334 1.00 0.00 C ATOM 0 H LEU A 17 13.950 -2.255 -14.388 1.00 0.00 H new ATOM 0 HA LEU A 17 15.054 -4.555 -15.889 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.794 -4.795 -13.619 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.230 -4.324 -12.984 1.00 0.00 H new ATOM 0 HG LEU A 17 13.578 -6.550 -14.462 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.215 -8.285 -13.848 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.927 -7.054 -14.918 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.284 -7.032 -13.175 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.409 -7.684 -12.280 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.406 -6.406 -11.544 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.801 -6.013 -12.205 1.00 0.00 H new ATOM 215 N PRO A 18 12.775 -5.471 -16.389 1.00 0.00 N ATOM 216 CA PRO A 18 11.452 -5.879 -16.869 1.00 0.00 C ATOM 217 C PRO A 18 10.623 -6.554 -15.781 1.00 0.00 C ATOM 218 O PRO A 18 11.068 -7.517 -15.157 1.00 0.00 O ATOM 219 CB PRO A 18 11.771 -6.870 -17.991 1.00 0.00 C ATOM 220 CG PRO A 18 13.118 -7.407 -17.649 1.00 0.00 C ATOM 221 CD PRO A 18 13.855 -6.282 -16.977 1.00 0.00 C ATOM 0 HA PRO A 18 10.855 -5.026 -17.192 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.028 -7.666 -18.040 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.776 -6.379 -18.964 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.038 -8.270 -16.988 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.644 -7.739 -18.544 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.542 -6.650 -16.215 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.447 -5.707 -17.689 1.00 0.00 H new ATOM 229 N ILE A 19 9.416 -6.043 -15.561 1.00 0.00 N ATOM 230 CA ILE A 19 8.525 -6.598 -14.550 1.00 0.00 C ATOM 231 C ILE A 19 8.255 -8.077 -14.807 1.00 0.00 C ATOM 232 O ILE A 19 7.856 -8.812 -13.904 1.00 0.00 O ATOM 233 CB ILE A 19 7.184 -5.843 -14.506 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.425 -4.338 -14.366 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.325 -6.356 -13.359 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.151 -3.526 -14.296 1.00 0.00 C ATOM 0 H ILE A 19 9.033 -5.246 -16.069 1.00 0.00 H new ATOM 0 HA ILE A 19 9.028 -6.485 -13.590 1.00 0.00 H new ATOM 0 HB ILE A 19 6.653 -6.021 -15.441 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.013 -4.155 -13.467 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.020 -3.993 -15.212 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.380 -5.813 -13.341 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.130 -7.419 -13.498 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.849 -6.204 -12.416 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.398 -2.469 -14.197 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.571 -3.680 -15.206 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.564 -3.843 -13.434 1.00 0.00 H new ATOM 248 N VAL A 20 8.478 -8.507 -16.045 1.00 0.00 N ATOM 249 CA VAL A 20 8.262 -9.898 -16.422 1.00 0.00 C ATOM 250 C VAL A 20 9.120 -10.835 -15.578 1.00 0.00 C ATOM 251 O VAL A 20 8.799 -12.013 -15.420 1.00 0.00 O ATOM 252 CB VAL A 20 8.578 -10.133 -17.911 1.00 0.00 C ATOM 253 CG1 VAL A 20 10.077 -10.052 -18.158 1.00 0.00 C ATOM 254 CG2 VAL A 20 8.025 -11.474 -18.367 1.00 0.00 C ATOM 0 H VAL A 20 8.808 -7.911 -16.804 1.00 0.00 H new ATOM 0 HA VAL A 20 7.209 -10.114 -16.244 1.00 0.00 H new ATOM 0 HB VAL A 20 8.096 -9.350 -18.496 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.281 -10.221 -19.215 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.440 -9.065 -17.871 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.585 -10.812 -17.565 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.257 -11.624 -19.421 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.477 -12.273 -17.779 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.944 -11.488 -18.228 1.00 0.00 H new ATOM 264 N ASP A 21 10.211 -10.304 -15.038 1.00 0.00 N ATOM 265 CA ASP A 21 11.115 -11.092 -14.209 1.00 0.00 C ATOM 266 C ASP A 21 11.099 -10.598 -12.766 1.00 0.00 C ATOM 267 O ASP A 21 11.763 -11.164 -11.897 1.00 0.00 O ATOM 268 CB ASP A 21 12.538 -11.030 -14.767 1.00 0.00 C ATOM 269 CG ASP A 21 12.892 -12.255 -15.588 1.00 0.00 C ATOM 270 OD1 ASP A 21 11.962 -12.963 -16.029 1.00 0.00 O ATOM 271 OD2 ASP A 21 14.098 -12.505 -15.790 1.00 0.00 O ATOM 0 H ASP A 21 10.491 -9.331 -15.160 1.00 0.00 H new ATOM 0 HA ASP A 21 10.772 -12.127 -14.223 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.644 -10.139 -15.385 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.244 -10.932 -13.943 1.00 0.00 H new ATOM 276 N LEU A 22 10.338 -9.537 -12.518 1.00 0.00 N ATOM 277 CA LEU A 22 10.236 -8.965 -11.180 1.00 0.00 C ATOM 278 C LEU A 22 10.038 -10.057 -10.134 1.00 0.00 C ATOM 279 O LEU A 22 9.603 -11.164 -10.452 1.00 0.00 O ATOM 280 CB LEU A 22 9.079 -7.967 -11.118 1.00 0.00 C ATOM 281 CG LEU A 22 9.368 -6.647 -10.403 1.00 0.00 C ATOM 282 CD1 LEU A 22 10.058 -5.670 -11.343 1.00 0.00 C ATOM 283 CD2 LEU A 22 8.082 -6.044 -9.855 1.00 0.00 C ATOM 0 H LEU A 22 9.783 -9.056 -13.226 1.00 0.00 H new ATOM 0 HA LEU A 22 11.169 -8.445 -10.962 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.764 -7.743 -12.137 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.236 -8.449 -10.622 1.00 0.00 H new ATOM 0 HG LEU A 22 10.037 -6.849 -9.566 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.256 -4.736 -10.816 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.999 -6.099 -11.687 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.414 -5.474 -12.200 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.307 -5.105 -9.349 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.389 -5.857 -10.676 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.628 -6.737 -9.147 1.00 0.00 H new ATOM 295 N LEU A 23 10.358 -9.737 -8.885 1.00 0.00 N ATOM 296 CA LEU A 23 10.213 -10.691 -7.790 1.00 0.00 C ATOM 297 C LEU A 23 9.621 -10.017 -6.557 1.00 0.00 C ATOM 298 O LEU A 23 9.164 -10.687 -5.630 1.00 0.00 O ATOM 299 CB LEU A 23 11.569 -11.311 -7.445 1.00 0.00 C ATOM 300 CG LEU A 23 11.669 -11.985 -6.077 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.642 -13.153 -6.127 1.00 0.00 C ATOM 302 CD2 LEU A 23 12.096 -10.979 -5.017 1.00 0.00 C ATOM 0 H LEU A 23 10.719 -8.825 -8.605 1.00 0.00 H new ATOM 0 HA LEU A 23 9.532 -11.478 -8.114 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.814 -12.048 -8.210 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.328 -10.530 -7.500 1.00 0.00 H new ATOM 0 HG LEU A 23 10.685 -12.370 -5.810 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.700 -13.620 -5.144 1.00 0.00 H new ATOM 0 HD12 LEU A 23 12.295 -13.885 -6.857 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.629 -12.792 -6.416 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.162 -11.476 -4.049 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.070 -10.565 -5.280 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.362 -10.175 -4.962 1.00 0.00 H new ATOM 314 N CYS A 24 9.630 -8.689 -6.552 1.00 0.00 N ATOM 315 CA CYS A 24 9.092 -7.923 -5.434 1.00 0.00 C ATOM 316 C CYS A 24 7.762 -7.275 -5.808 1.00 0.00 C ATOM 317 O CYS A 24 7.356 -7.294 -6.970 1.00 0.00 O ATOM 318 CB CYS A 24 10.090 -6.849 -4.997 1.00 0.00 C ATOM 319 SG CYS A 24 11.781 -7.106 -5.624 1.00 0.00 S ATOM 0 H CYS A 24 10.005 -8.120 -7.311 1.00 0.00 H new ATOM 0 HA CYS A 24 8.921 -8.610 -4.605 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.732 -5.877 -5.336 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.119 -6.817 -3.908 1.00 0.00 H new ATOM 324 N ILE A 25 7.090 -6.703 -4.815 1.00 0.00 N ATOM 325 CA ILE A 25 5.807 -6.049 -5.040 1.00 0.00 C ATOM 326 C ILE A 25 5.873 -4.569 -4.676 1.00 0.00 C ATOM 327 O ILE A 25 5.279 -3.726 -5.348 1.00 0.00 O ATOM 328 CB ILE A 25 4.684 -6.716 -4.225 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.596 -8.206 -4.561 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.354 -6.028 -4.493 1.00 0.00 C ATOM 331 CD1 ILE A 25 3.582 -8.956 -3.726 1.00 0.00 C ATOM 0 H ILE A 25 7.412 -6.679 -3.848 1.00 0.00 H new ATOM 0 HA ILE A 25 5.584 -6.151 -6.102 1.00 0.00 H new ATOM 0 HB ILE A 25 4.916 -6.615 -3.165 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.341 -8.318 -5.615 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.577 -8.660 -4.421 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.570 -6.511 -3.909 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.424 -4.978 -4.208 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.114 -6.101 -5.554 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.574 -10.006 -4.019 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.848 -8.875 -2.672 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.592 -8.528 -3.884 1.00 0.00 H new ATOM 343 N VAL A 26 6.602 -4.260 -3.608 1.00 0.00 N ATOM 344 CA VAL A 26 6.749 -2.882 -3.156 1.00 0.00 C ATOM 345 C VAL A 26 7.952 -2.214 -3.812 1.00 0.00 C ATOM 346 O VAL A 26 8.410 -1.161 -3.368 1.00 0.00 O ATOM 347 CB VAL A 26 6.906 -2.807 -1.626 1.00 0.00 C ATOM 348 CG1 VAL A 26 8.292 -3.273 -1.207 1.00 0.00 C ATOM 349 CG2 VAL A 26 6.638 -1.394 -1.131 1.00 0.00 C ATOM 0 H VAL A 26 7.100 -4.946 -3.040 1.00 0.00 H new ATOM 0 HA VAL A 26 5.840 -2.355 -3.447 1.00 0.00 H new ATOM 0 HB VAL A 26 6.172 -3.472 -1.171 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.384 -3.213 -0.123 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.441 -4.304 -1.527 1.00 0.00 H new ATOM 0 HG13 VAL A 26 9.046 -2.636 -1.671 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.754 -1.360 -0.048 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.346 -0.706 -1.593 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.622 -1.102 -1.397 1.00 0.00 H new ATOM 359 N HIS A 27 8.460 -2.832 -4.874 1.00 0.00 N ATOM 360 CA HIS A 27 9.610 -2.297 -5.593 1.00 0.00 C ATOM 361 C HIS A 27 9.332 -0.878 -6.082 1.00 0.00 C ATOM 362 O HIS A 27 8.319 -0.276 -5.728 1.00 0.00 O ATOM 363 CB HIS A 27 9.961 -3.197 -6.778 1.00 0.00 C ATOM 364 CG HIS A 27 9.034 -3.041 -7.944 1.00 0.00 C ATOM 365 ND1 HIS A 27 7.700 -2.820 -7.991 1.00 0.00 N flip ATOM 366 CD2 HIS A 27 9.456 -3.111 -9.255 1.00 0.00 C flip ATOM 367 CE1 HIS A 27 7.343 -2.760 -9.316 1.00 0.00 C flip ATOM 368 NE2 HIS A 27 8.421 -2.937 -10.058 1.00 0.00 N flip ATOM 0 H HIS A 27 8.093 -3.704 -5.255 1.00 0.00 H new ATOM 0 HA HIS A 27 10.456 -2.267 -4.906 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.978 -2.978 -7.101 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.948 -4.237 -6.451 1.00 0.00 H new ATOM 0 HD1 HIS A 27 7.075 -2.717 -7.191 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.473 -3.281 -9.575 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.343 -2.595 -9.690 1.00 0.00 H new ATOM 376 N VAL A 28 10.240 -0.350 -6.896 1.00 0.00 N ATOM 377 CA VAL A 28 10.094 0.998 -7.433 1.00 0.00 C ATOM 378 C VAL A 28 10.032 0.978 -8.956 1.00 0.00 C ATOM 379 O VAL A 28 10.751 0.221 -9.609 1.00 0.00 O ATOM 380 CB VAL A 28 11.253 1.909 -6.989 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.352 3.127 -7.894 1.00 0.00 C ATOM 382 CG2 VAL A 28 11.076 2.326 -5.537 1.00 0.00 C ATOM 0 H VAL A 28 11.085 -0.835 -7.198 1.00 0.00 H new ATOM 0 HA VAL A 28 9.159 1.396 -7.039 1.00 0.00 H new ATOM 0 HB VAL A 28 12.184 1.349 -7.071 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.177 3.759 -7.565 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.529 2.805 -8.920 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.421 3.692 -7.847 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.904 2.970 -5.240 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.137 2.868 -5.426 1.00 0.00 H new ATOM 0 HG23 VAL A 28 11.060 1.439 -4.903 1.00 0.00 H new ATOM 392 N THR A 29 9.168 1.818 -9.519 1.00 0.00 N ATOM 393 CA THR A 29 9.011 1.897 -10.966 1.00 0.00 C ATOM 394 C THR A 29 9.023 3.345 -11.441 1.00 0.00 C ATOM 395 O THR A 29 8.314 3.706 -12.381 1.00 0.00 O ATOM 396 CB THR A 29 7.703 1.228 -11.427 1.00 0.00 C ATOM 397 OG1 THR A 29 6.679 1.425 -10.446 1.00 0.00 O ATOM 398 CG2 THR A 29 7.910 -0.262 -11.659 1.00 0.00 C ATOM 0 H THR A 29 8.566 2.453 -8.994 1.00 0.00 H new ATOM 0 HA THR A 29 9.856 1.366 -11.405 1.00 0.00 H new ATOM 0 HB THR A 29 7.398 1.688 -12.367 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.850 0.998 -10.748 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.973 -0.713 -11.984 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.669 -0.409 -12.428 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.237 -0.733 -10.732 1.00 0.00 H new ATOM 406 N VAL A 30 9.832 4.172 -10.787 1.00 0.00 N ATOM 407 CA VAL A 30 9.937 5.582 -11.145 1.00 0.00 C ATOM 408 C VAL A 30 11.216 5.856 -11.929 1.00 0.00 C ATOM 409 O VAL A 30 12.267 5.286 -11.641 1.00 0.00 O ATOM 410 CB VAL A 30 9.912 6.481 -9.895 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.690 7.934 -10.286 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.840 6.012 -8.923 1.00 0.00 C ATOM 0 H VAL A 30 10.425 3.890 -10.006 1.00 0.00 H new ATOM 0 HA VAL A 30 9.074 5.816 -11.769 1.00 0.00 H new ATOM 0 HB VAL A 30 10.879 6.408 -9.397 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.675 8.554 -9.390 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.497 8.262 -10.941 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.738 8.029 -10.808 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.836 6.659 -8.046 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.865 6.054 -9.409 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.049 4.987 -8.617 1.00 0.00 H new ATOM 422 N GLY A 31 11.117 6.734 -12.923 1.00 0.00 N ATOM 423 CA GLY A 31 12.272 7.069 -13.734 1.00 0.00 C ATOM 424 C GLY A 31 12.505 6.072 -14.852 1.00 0.00 C ATOM 425 O GLY A 31 13.338 6.297 -15.731 1.00 0.00 O ATOM 0 H GLY A 31 10.257 7.219 -13.181 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.137 8.063 -14.160 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.157 7.112 -13.100 1.00 0.00 H new ATOM 429 N CYS A 32 11.769 4.967 -14.819 1.00 0.00 N ATOM 430 CA CYS A 32 11.900 3.930 -15.836 1.00 0.00 C ATOM 431 C CYS A 32 10.804 4.061 -16.890 1.00 0.00 C ATOM 432 O CYS A 32 9.979 4.972 -16.833 1.00 0.00 O ATOM 433 CB CYS A 32 11.840 2.544 -15.192 1.00 0.00 C ATOM 434 SG CYS A 32 13.469 1.857 -14.751 1.00 0.00 S ATOM 0 H CYS A 32 11.075 4.766 -14.099 1.00 0.00 H new ATOM 0 HA CYS A 32 12.867 4.055 -16.324 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.226 2.599 -14.293 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.342 1.858 -15.877 1.00 0.00 H new ATOM 439 N SER A 33 10.804 3.143 -17.852 1.00 0.00 N ATOM 440 CA SER A 33 9.813 3.158 -18.922 1.00 0.00 C ATOM 441 C SER A 33 8.574 2.360 -18.525 1.00 0.00 C ATOM 442 O SER A 33 8.666 1.364 -17.810 1.00 0.00 O ATOM 443 CB SER A 33 10.411 2.585 -20.208 1.00 0.00 C ATOM 444 OG SER A 33 11.811 2.402 -20.082 1.00 0.00 O ATOM 0 H SER A 33 11.479 2.380 -17.912 1.00 0.00 H new ATOM 0 HA SER A 33 9.518 4.193 -19.096 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.936 1.632 -20.441 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.202 3.257 -21.041 1.00 0.00 H new ATOM 0 HG SER A 33 12.169 2.033 -20.916 1.00 0.00 H new ATOM 450 N GLY A 34 7.414 2.808 -18.995 1.00 0.00 N ATOM 451 CA GLY A 34 6.172 2.126 -18.680 1.00 0.00 C ATOM 452 C GLY A 34 6.223 0.648 -19.010 1.00 0.00 C ATOM 453 O GLY A 34 6.185 0.264 -20.178 1.00 0.00 O ATOM 0 H GLY A 34 7.312 3.631 -19.588 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.951 2.251 -17.620 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.356 2.591 -19.233 1.00 0.00 H new ATOM 457 N GLY A 35 6.311 -0.185 -17.977 1.00 0.00 N ATOM 458 CA GLY A 35 6.368 -1.621 -18.184 1.00 0.00 C ATOM 459 C GLY A 35 7.615 -2.243 -17.590 1.00 0.00 C ATOM 460 O GLY A 35 7.758 -3.466 -17.569 1.00 0.00 O ATOM 0 H GLY A 35 6.344 0.109 -17.001 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.487 -2.084 -17.739 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.334 -1.833 -19.253 1.00 0.00 H new ATOM 464 N PHE A 36 8.522 -1.401 -17.106 1.00 0.00 N ATOM 465 CA PHE A 36 9.766 -1.876 -16.511 1.00 0.00 C ATOM 466 C PHE A 36 10.010 -1.212 -15.159 1.00 0.00 C ATOM 467 O PHE A 36 9.911 0.007 -15.027 1.00 0.00 O ATOM 468 CB PHE A 36 10.943 -1.599 -17.448 1.00 0.00 C ATOM 469 CG PHE A 36 10.748 -2.144 -18.834 1.00 0.00 C ATOM 470 CD1 PHE A 36 9.970 -1.462 -19.757 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.340 -3.337 -19.214 1.00 0.00 C ATOM 472 CE1 PHE A 36 9.788 -1.961 -21.033 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.162 -3.840 -20.489 1.00 0.00 C ATOM 474 CZ PHE A 36 10.384 -3.151 -21.399 1.00 0.00 C ATOM 0 H PHE A 36 8.419 -0.386 -17.114 1.00 0.00 H new ATOM 0 HA PHE A 36 9.679 -2.952 -16.357 1.00 0.00 H new ATOM 0 HB2 PHE A 36 11.103 -0.523 -17.509 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.847 -2.032 -17.020 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.501 -0.531 -19.476 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.948 -3.881 -18.506 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.180 -1.420 -21.743 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.631 -4.771 -20.773 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.242 -3.543 -22.395 1.00 0.00 H new ATOM 484 N GLY A 37 10.330 -2.025 -14.156 1.00 0.00 N ATOM 485 CA GLY A 37 10.582 -1.499 -12.827 1.00 0.00 C ATOM 486 C GLY A 37 11.967 -1.848 -12.319 1.00 0.00 C ATOM 487 O GLY A 37 12.801 -2.357 -13.068 1.00 0.00 O ATOM 0 H GLY A 37 10.419 -3.038 -14.240 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.466 -0.415 -12.840 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.835 -1.891 -12.137 1.00 0.00 H new ATOM 491 N CYS A 38 12.215 -1.572 -11.043 1.00 0.00 N ATOM 492 CA CYS A 38 13.509 -1.857 -10.435 1.00 0.00 C ATOM 493 C CYS A 38 13.341 -2.318 -8.990 1.00 0.00 C ATOM 494 O CYS A 38 12.469 -1.834 -8.269 1.00 0.00 O ATOM 495 CB CYS A 38 14.404 -0.617 -10.486 1.00 0.00 C ATOM 496 SG CYS A 38 14.380 0.252 -12.087 1.00 0.00 S ATOM 0 H CYS A 38 11.536 -1.151 -10.409 1.00 0.00 H new ATOM 0 HA CYS A 38 13.980 -2.660 -11.002 1.00 0.00 H new ATOM 0 HB2 CYS A 38 14.092 0.075 -9.704 1.00 0.00 H new ATOM 0 HB3 CYS A 38 15.429 -0.912 -10.260 1.00 0.00 H new ATOM 501 N CYS A 39 14.184 -3.258 -8.574 1.00 0.00 N ATOM 502 CA CYS A 39 14.130 -3.785 -7.216 1.00 0.00 C ATOM 503 C CYS A 39 15.419 -3.474 -6.460 1.00 0.00 C ATOM 504 O CYS A 39 16.447 -3.169 -7.065 1.00 0.00 O ATOM 505 CB CYS A 39 13.894 -5.297 -7.243 1.00 0.00 C ATOM 506 SG CYS A 39 12.149 -5.780 -7.047 1.00 0.00 S ATOM 0 H CYS A 39 14.912 -3.670 -9.158 1.00 0.00 H new ATOM 0 HA CYS A 39 13.301 -3.303 -6.698 1.00 0.00 H new ATOM 0 HB2 CYS A 39 14.266 -5.695 -8.187 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.479 -5.760 -6.449 1.00 0.00 H new ATOM 511 N ARG A 40 15.356 -3.554 -5.135 1.00 0.00 N ATOM 512 CA ARG A 40 16.516 -3.280 -4.297 1.00 0.00 C ATOM 513 C ARG A 40 17.691 -4.173 -4.686 1.00 0.00 C ATOM 514 O ARG A 40 17.703 -5.366 -4.384 1.00 0.00 O ATOM 515 CB ARG A 40 16.168 -3.491 -2.822 1.00 0.00 C ATOM 516 CG ARG A 40 15.018 -2.624 -2.338 1.00 0.00 C ATOM 517 CD ARG A 40 15.468 -1.195 -2.077 1.00 0.00 C ATOM 518 NE ARG A 40 16.198 -1.073 -0.818 1.00 0.00 N ATOM 519 CZ ARG A 40 17.223 -0.246 -0.640 1.00 0.00 C ATOM 520 NH1 ARG A 40 17.635 0.528 -1.634 1.00 0.00 N ATOM 521 NH2 ARG A 40 17.836 -0.191 0.535 1.00 0.00 N ATOM 0 H ARG A 40 14.513 -3.807 -4.619 1.00 0.00 H new ATOM 0 HA ARG A 40 16.806 -2.240 -4.450 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.913 -4.539 -2.664 1.00 0.00 H new ATOM 0 HB3 ARG A 40 17.050 -3.282 -2.216 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.222 -2.625 -3.082 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.601 -3.048 -1.424 1.00 0.00 H new ATOM 0 HD2 ARG A 40 16.102 -0.859 -2.898 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.598 -0.539 -2.057 1.00 0.00 H new ATOM 0 HE ARG A 40 15.905 -1.654 -0.033 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.165 0.490 -2.538 1.00 0.00 H new ATOM 0 HH12 ARG A 40 18.422 1.162 -1.494 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.521 -0.784 1.303 1.00 0.00 H new ATOM 0 HH22 ARG A 40 18.623 0.444 0.671 1.00 0.00 H new ATOM 535 N ILE A 41 18.676 -3.586 -5.358 1.00 0.00 N ATOM 536 CA ILE A 41 19.854 -4.328 -5.788 1.00 0.00 C ATOM 537 C ILE A 41 20.953 -4.276 -4.731 1.00 0.00 C ATOM 538 O ILE A 41 21.481 -5.307 -4.318 1.00 0.00 O ATOM 539 CB ILE A 41 20.410 -3.782 -7.117 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.273 -3.555 -8.115 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.444 -4.739 -7.692 1.00 0.00 C ATOM 542 CD1 ILE A 41 18.458 -4.798 -8.397 1.00 0.00 C ATOM 0 H ILE A 41 18.681 -2.599 -5.616 1.00 0.00 H new ATOM 0 HA ILE A 41 19.540 -5.362 -5.932 1.00 0.00 H new ATOM 0 HB ILE A 41 20.896 -2.826 -6.925 1.00 0.00 H new ATOM 0 HG12 ILE A 41 18.613 -2.777 -7.731 1.00 0.00 H new ATOM 0 HG13 ILE A 41 19.691 -3.184 -9.051 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.827 -4.339 -8.631 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.265 -4.855 -6.985 1.00 0.00 H new ATOM 0 HG23 ILE A 41 20.981 -5.709 -7.873 1.00 0.00 H new ATOM 0 HD11 ILE A 41 17.670 -4.562 -9.113 1.00 0.00 H new ATOM 0 HD12 ILE A 41 19.105 -5.571 -8.811 1.00 0.00 H new ATOM 0 HD13 ILE A 41 18.011 -5.158 -7.470 1.00 0.00 H new ATOM 554 N GLY A 42 21.291 -3.066 -4.296 1.00 0.00 N ATOM 555 CA GLY A 42 22.323 -2.901 -3.289 1.00 0.00 C ATOM 556 C GLY A 42 21.753 -2.762 -1.892 1.00 0.00 C ATOM 557 O GLY A 42 20.970 -3.602 -1.447 1.00 0.00 O ATOM 0 H GLY A 42 20.869 -2.197 -4.623 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.996 -3.758 -3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.918 -2.019 -3.525 1.00 0.00 H new