USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 205 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 12 ASN : amide:sc= -0.189 K(o=-5.3,f=-8.6!) USER MOD Set 1.2: A 28 MET CE :methyl -120:sc= -5.33! (180deg=-2.52!) USER MOD Set 1.3: A 31 TYR OH : rot -102:sc= 0.166 USER MOD Single : A 8 ASN : amide:sc= -0.194 K(o=-0.19,f=-1.8!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -43:sc=-0.000656 USER MOD Single : A 19 GLN : amide:sc= -0.127 X(o=-0.13,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.148 X(o=-0.15,f=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 8 -6.482 -0.228 6.000 1.00 0.00 N ATOM 99 CA ASN A 8 -5.817 -1.332 5.312 1.00 0.00 C ATOM 100 C ASN A 8 -6.743 -1.986 4.284 1.00 0.00 C ATOM 101 O ASN A 8 -7.663 -2.720 4.649 1.00 0.00 O ATOM 102 CB ASN A 8 -5.347 -2.377 6.324 1.00 0.00 C ATOM 103 CG ASN A 8 -4.006 -2.979 5.954 1.00 0.00 C ATOM 104 OD1 ASN A 8 -3.192 -2.345 5.283 1.00 0.00 O ATOM 105 ND2 ASN A 8 -3.771 -4.212 6.389 1.00 0.00 N ATOM 0 HA ASN A 8 -4.955 -0.925 4.784 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -5.276 -1.918 7.310 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.091 -3.170 6.395 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.887 -4.670 6.169 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.475 -4.700 6.943 1.00 0.00 H new ATOM 112 N PRO A 9 -6.511 -1.735 2.983 1.00 0.00 N ATOM 113 CA PRO A 9 -7.329 -2.310 1.912 1.00 0.00 C ATOM 114 C PRO A 9 -7.010 -3.782 1.673 1.00 0.00 C ATOM 115 O PRO A 9 -7.872 -4.556 1.255 1.00 0.00 O ATOM 116 CB PRO A 9 -6.943 -1.473 0.692 1.00 0.00 C ATOM 117 CG PRO A 9 -5.542 -1.048 0.960 1.00 0.00 C ATOM 118 CD PRO A 9 -5.433 -0.875 2.452 1.00 0.00 C ATOM 0 HA PRO A 9 -8.393 -2.283 2.145 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.012 -2.055 -0.227 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.603 -0.614 0.575 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.833 -1.795 0.602 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.312 -0.117 0.442 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.455 -1.185 2.821 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.569 0.166 2.746 1.00 0.00 H new ATOM 126 N CYS A 10 -5.767 -4.160 1.945 1.00 0.00 N ATOM 127 CA CYS A 10 -5.325 -5.537 1.766 1.00 0.00 C ATOM 128 C CYS A 10 -5.976 -6.450 2.800 1.00 0.00 C ATOM 129 O CYS A 10 -5.912 -6.187 4.000 1.00 0.00 O ATOM 130 CB CYS A 10 -3.796 -5.638 1.874 1.00 0.00 C ATOM 131 SG CYS A 10 -2.889 -4.174 1.265 1.00 0.00 S ATOM 0 H CYS A 10 -5.045 -3.529 2.292 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.628 -5.858 0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.529 -5.805 2.918 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.463 -6.513 1.316 1.00 0.00 H new ATOM 136 N GLN A 11 -6.597 -7.527 2.328 1.00 0.00 N ATOM 137 CA GLN A 11 -7.252 -8.479 3.219 1.00 0.00 C ATOM 138 C GLN A 11 -6.343 -9.665 3.489 1.00 0.00 C ATOM 139 O GLN A 11 -6.775 -10.817 3.495 1.00 0.00 O ATOM 140 CB GLN A 11 -8.583 -8.953 2.628 1.00 0.00 C ATOM 141 CG GLN A 11 -9.385 -7.844 1.966 1.00 0.00 C ATOM 142 CD GLN A 11 -10.853 -7.884 2.338 1.00 0.00 C ATOM 143 OE1 GLN A 11 -11.658 -8.532 1.668 1.00 0.00 O ATOM 144 NE2 GLN A 11 -11.212 -7.191 3.413 1.00 0.00 N ATOM 0 H GLN A 11 -6.660 -7.762 1.337 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.458 -7.974 4.163 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.387 -9.735 1.895 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -9.183 -9.401 3.420 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.968 -6.879 2.252 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.286 -7.926 0.884 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -10.512 -6.668 3.940 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -12.187 -7.182 3.712 1.00 0.00 H new ATOM 153 N ASN A 12 -5.076 -9.358 3.711 1.00 0.00 N ATOM 154 CA ASN A 12 -4.072 -10.370 3.985 1.00 0.00 C ATOM 155 C ASN A 12 -2.970 -9.793 4.869 1.00 0.00 C ATOM 156 O ASN A 12 -3.139 -8.728 5.462 1.00 0.00 O ATOM 157 CB ASN A 12 -3.489 -10.889 2.668 1.00 0.00 C ATOM 158 CG ASN A 12 -4.254 -12.082 2.127 1.00 0.00 C ATOM 159 OD1 ASN A 12 -3.972 -13.226 2.478 1.00 0.00 O ATOM 160 ND2 ASN A 12 -5.232 -11.816 1.268 1.00 0.00 N ATOM 0 H ASN A 12 -4.716 -8.404 3.706 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.536 -11.201 4.515 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.500 -10.088 1.929 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.446 -11.168 2.820 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.784 -12.577 0.872 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.431 -10.851 1.005 1.00 0.00 H new ATOM 167 N ASP A 13 -1.840 -10.486 4.947 1.00 0.00 N ATOM 168 CA ASP A 13 -0.717 -10.021 5.752 1.00 0.00 C ATOM 169 C ASP A 13 0.227 -9.163 4.912 1.00 0.00 C ATOM 170 O ASP A 13 1.448 -9.244 5.056 1.00 0.00 O ATOM 171 CB ASP A 13 0.042 -11.210 6.345 1.00 0.00 C ATOM 172 CG ASP A 13 -0.880 -12.207 7.017 1.00 0.00 C ATOM 173 OD1 ASP A 13 -1.862 -11.771 7.656 1.00 0.00 O ATOM 174 OD2 ASP A 13 -0.622 -13.423 6.905 1.00 0.00 O ATOM 0 H ASP A 13 -1.677 -11.370 4.464 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.109 -9.412 6.567 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.601 -11.711 5.555 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.771 -10.847 7.070 1.00 0.00 H new ATOM 179 N ALA A 14 -0.347 -8.348 4.030 1.00 0.00 N ATOM 180 CA ALA A 14 0.431 -7.482 3.164 1.00 0.00 C ATOM 181 C ALA A 14 1.009 -6.300 3.932 1.00 0.00 C ATOM 182 O ALA A 14 0.819 -6.179 5.143 1.00 0.00 O ATOM 183 CB ALA A 14 -0.446 -6.997 2.023 1.00 0.00 C ATOM 0 H ALA A 14 -1.356 -8.273 3.900 1.00 0.00 H new ATOM 0 HA ALA A 14 1.270 -8.051 2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.134 -6.346 1.369 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.808 -7.853 1.454 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.294 -6.444 2.426 1.00 0.00 H new ATOM 189 N THR A 15 1.713 -5.429 3.219 1.00 0.00 N ATOM 190 CA THR A 15 2.320 -4.251 3.827 1.00 0.00 C ATOM 191 C THR A 15 1.669 -2.977 3.294 1.00 0.00 C ATOM 192 O THR A 15 1.139 -2.960 2.182 1.00 0.00 O ATOM 193 CB THR A 15 3.828 -4.238 3.559 1.00 0.00 C ATOM 194 OG1 THR A 15 4.455 -5.336 4.193 1.00 0.00 O ATOM 195 CG2 THR A 15 4.523 -2.982 4.042 1.00 0.00 C ATOM 0 H THR A 15 1.878 -5.517 2.216 1.00 0.00 H new ATOM 0 HA THR A 15 2.158 -4.291 4.904 1.00 0.00 H new ATOM 0 HB THR A 15 3.923 -4.289 2.474 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.418 -5.313 4.010 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.588 -3.046 3.817 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.097 -2.114 3.538 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.385 -2.881 5.118 1.00 0.00 H new ATOM 202 N CYS A 16 1.708 -1.917 4.093 1.00 0.00 N ATOM 203 CA CYS A 16 1.114 -0.644 3.703 1.00 0.00 C ATOM 204 C CYS A 16 2.121 0.233 2.967 1.00 0.00 C ATOM 205 O CYS A 16 3.033 0.794 3.574 1.00 0.00 O ATOM 206 CB CYS A 16 0.585 0.091 4.936 1.00 0.00 C ATOM 207 SG CYS A 16 -0.203 1.693 4.569 1.00 0.00 S ATOM 0 H CYS A 16 2.145 -1.914 5.015 1.00 0.00 H new ATOM 0 HA CYS A 16 0.286 -0.853 3.026 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.137 -0.548 5.445 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.410 0.255 5.629 1.00 0.00 H new ATOM 0 HG CYS A 16 0.512 2.339 3.696 1.00 0.00 H new ATOM 212 N LEU A 17 1.943 0.353 1.655 1.00 0.00 N ATOM 213 CA LEU A 17 2.830 1.168 0.832 1.00 0.00 C ATOM 214 C LEU A 17 2.019 2.150 -0.010 1.00 0.00 C ATOM 215 O LEU A 17 2.046 2.103 -1.240 1.00 0.00 O ATOM 216 CB LEU A 17 3.690 0.276 -0.069 1.00 0.00 C ATOM 217 CG LEU A 17 5.121 0.048 0.425 1.00 0.00 C ATOM 218 CD1 LEU A 17 5.915 1.343 0.369 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.112 -0.516 1.836 1.00 0.00 C ATOM 0 H LEU A 17 1.192 -0.104 1.139 1.00 0.00 H new ATOM 0 HA LEU A 17 3.489 1.736 1.489 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.199 -0.691 -0.173 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.731 0.721 -1.063 1.00 0.00 H new ATOM 0 HG LEU A 17 5.603 -0.677 -0.231 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.930 1.163 0.724 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.948 1.705 -0.659 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.437 2.091 1.002 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.137 -0.672 2.172 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.614 0.186 2.505 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.579 -1.467 1.844 1.00 0.00 H new ATOM 231 N ASP A 18 1.294 3.034 0.665 1.00 0.00 N ATOM 232 CA ASP A 18 0.469 4.025 -0.015 1.00 0.00 C ATOM 233 C ASP A 18 1.247 5.315 -0.261 1.00 0.00 C ATOM 234 O ASP A 18 2.219 5.608 0.434 1.00 0.00 O ATOM 235 CB ASP A 18 -0.792 4.314 0.806 1.00 0.00 C ATOM 236 CG ASP A 18 -0.491 5.055 2.095 1.00 0.00 C ATOM 237 OD1 ASP A 18 -0.068 4.401 3.071 1.00 0.00 O ATOM 238 OD2 ASP A 18 -0.679 6.289 2.128 1.00 0.00 O ATOM 0 H ASP A 18 1.261 3.085 1.683 1.00 0.00 H new ATOM 0 HA ASP A 18 0.178 3.618 -0.983 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.485 4.903 0.206 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.292 3.374 1.040 1.00 0.00 H new ATOM 243 N GLN A 19 0.808 6.082 -1.255 1.00 0.00 N ATOM 244 CA GLN A 19 1.459 7.340 -1.595 1.00 0.00 C ATOM 245 C GLN A 19 0.427 8.398 -1.979 1.00 0.00 C ATOM 246 O GLN A 19 -0.770 8.224 -1.745 1.00 0.00 O ATOM 247 CB GLN A 19 2.450 7.129 -2.744 1.00 0.00 C ATOM 248 CG GLN A 19 3.895 7.396 -2.357 1.00 0.00 C ATOM 249 CD GLN A 19 4.883 6.748 -3.307 1.00 0.00 C ATOM 250 OE1 GLN A 19 5.897 6.192 -2.884 1.00 0.00 O ATOM 251 NE2 GLN A 19 4.592 6.816 -4.601 1.00 0.00 N ATOM 0 H GLN A 19 0.003 5.853 -1.839 1.00 0.00 H new ATOM 0 HA GLN A 19 2.002 7.692 -0.718 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.363 6.104 -3.105 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.178 7.783 -3.572 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.069 8.472 -2.336 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.071 7.025 -1.347 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.741 7.286 -4.908 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.220 6.398 -5.288 1.00 0.00 H new ATOM 260 N ILE A 20 0.896 9.492 -2.571 1.00 0.00 N ATOM 261 CA ILE A 20 0.013 10.573 -2.987 1.00 0.00 C ATOM 262 C ILE A 20 -0.979 10.095 -4.043 1.00 0.00 C ATOM 263 O ILE A 20 -0.594 9.474 -5.033 1.00 0.00 O ATOM 264 CB ILE A 20 0.809 11.768 -3.549 1.00 0.00 C ATOM 265 CG1 ILE A 20 1.917 12.178 -2.576 1.00 0.00 C ATOM 266 CG2 ILE A 20 -0.118 12.941 -3.828 1.00 0.00 C ATOM 267 CD1 ILE A 20 1.412 12.507 -1.188 1.00 0.00 C ATOM 0 H ILE A 20 1.883 9.652 -2.773 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.531 10.896 -2.099 1.00 0.00 H new ATOM 0 HB ILE A 20 1.271 11.464 -4.488 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.646 11.370 -2.507 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.440 13.045 -2.979 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.460 13.776 -4.224 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.872 12.644 -4.557 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.608 13.246 -2.903 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.252 12.789 -0.553 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.706 13.335 -1.245 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.914 11.634 -0.765 1.00 0.00 H new ATOM 279 N GLY A 21 -2.257 10.386 -3.822 1.00 0.00 N ATOM 280 CA GLY A 21 -3.283 9.975 -4.763 1.00 0.00 C ATOM 281 C GLY A 21 -3.575 8.491 -4.693 1.00 0.00 C ATOM 282 O GLY A 21 -4.328 8.039 -3.829 1.00 0.00 O ATOM 0 H GLY A 21 -2.600 10.898 -3.009 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.199 10.532 -4.563 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.968 10.232 -5.774 1.00 0.00 H new ATOM 286 N GLU A 22 -2.975 7.727 -5.601 1.00 0.00 N ATOM 287 CA GLU A 22 -3.174 6.283 -5.636 1.00 0.00 C ATOM 288 C GLU A 22 -2.139 5.573 -4.770 1.00 0.00 C ATOM 289 O GLU A 22 -0.953 5.905 -4.804 1.00 0.00 O ATOM 290 CB GLU A 22 -3.094 5.771 -7.075 1.00 0.00 C ATOM 291 CG GLU A 22 -4.167 4.751 -7.420 1.00 0.00 C ATOM 292 CD GLU A 22 -3.788 3.344 -7.006 1.00 0.00 C ATOM 293 OE1 GLU A 22 -3.064 2.674 -7.773 1.00 0.00 O ATOM 294 OE2 GLU A 22 -4.216 2.911 -5.915 1.00 0.00 O ATOM 0 H GLU A 22 -2.348 8.084 -6.322 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.165 6.066 -5.237 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -3.176 6.617 -7.758 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.114 5.324 -7.238 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.100 5.031 -6.931 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.352 4.772 -8.494 1.00 0.00 H new ATOM 301 N PHE A 23 -2.593 4.595 -3.993 1.00 0.00 N ATOM 302 CA PHE A 23 -1.703 3.842 -3.117 1.00 0.00 C ATOM 303 C PHE A 23 -1.311 2.511 -3.748 1.00 0.00 C ATOM 304 O PHE A 23 -1.764 2.175 -4.843 1.00 0.00 O ATOM 305 CB PHE A 23 -2.372 3.601 -1.763 1.00 0.00 C ATOM 306 CG PHE A 23 -3.633 2.791 -1.848 1.00 0.00 C ATOM 307 CD1 PHE A 23 -3.587 1.408 -1.803 1.00 0.00 C ATOM 308 CD2 PHE A 23 -4.863 3.415 -1.971 1.00 0.00 C ATOM 309 CE1 PHE A 23 -4.746 0.661 -1.878 1.00 0.00 C ATOM 310 CE2 PHE A 23 -6.025 2.674 -2.047 1.00 0.00 C ATOM 311 CZ PHE A 23 -5.968 1.294 -2.000 1.00 0.00 C ATOM 0 H PHE A 23 -3.570 4.306 -3.952 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.798 4.431 -2.969 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.667 3.092 -1.105 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.599 4.563 -1.304 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.634 0.908 -1.708 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.914 4.493 -2.008 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -4.697 -0.417 -1.841 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.978 3.172 -2.143 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.876 0.712 -2.058 1.00 0.00 H new ATOM 321 N GLN A 24 -0.466 1.757 -3.052 1.00 0.00 N ATOM 322 CA GLN A 24 -0.012 0.464 -3.546 1.00 0.00 C ATOM 323 C GLN A 24 0.126 -0.542 -2.405 1.00 0.00 C ATOM 324 O GLN A 24 0.774 -0.266 -1.395 1.00 0.00 O ATOM 325 CB GLN A 24 1.326 0.614 -4.276 1.00 0.00 C ATOM 326 CG GLN A 24 1.189 0.687 -5.787 1.00 0.00 C ATOM 327 CD GLN A 24 2.171 1.656 -6.414 1.00 0.00 C ATOM 328 OE1 GLN A 24 3.006 1.270 -7.233 1.00 0.00 O ATOM 329 NE2 GLN A 24 2.078 2.925 -6.034 1.00 0.00 N ATOM 0 H GLN A 24 -0.082 2.020 -2.144 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.760 0.089 -4.245 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.825 1.516 -3.921 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.968 -0.228 -4.018 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.343 -0.306 -6.211 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.173 0.989 -6.042 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.372 3.203 -5.353 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.713 3.622 -6.423 1.00 0.00 H new ATOM 338 N CYS A 25 -0.488 -1.708 -2.579 1.00 0.00 N ATOM 339 CA CYS A 25 -0.434 -2.759 -1.571 1.00 0.00 C ATOM 340 C CYS A 25 0.658 -3.770 -1.904 1.00 0.00 C ATOM 341 O CYS A 25 0.779 -4.214 -3.045 1.00 0.00 O ATOM 342 CB CYS A 25 -1.790 -3.467 -1.473 1.00 0.00 C ATOM 343 SG CYS A 25 -1.822 -4.873 -0.313 1.00 0.00 S ATOM 0 H CYS A 25 -1.029 -1.948 -3.410 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.201 -2.301 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.544 -2.742 -1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.073 -3.822 -2.464 1.00 0.00 H new ATOM 348 N ILE A 26 1.449 -4.133 -0.899 1.00 0.00 N ATOM 349 CA ILE A 26 2.527 -5.096 -1.089 1.00 0.00 C ATOM 350 C ILE A 26 2.028 -6.514 -0.843 1.00 0.00 C ATOM 351 O ILE A 26 1.944 -6.966 0.298 1.00 0.00 O ATOM 352 CB ILE A 26 3.716 -4.812 -0.151 1.00 0.00 C ATOM 353 CG1 ILE A 26 3.996 -3.309 -0.079 1.00 0.00 C ATOM 354 CG2 ILE A 26 4.953 -5.563 -0.622 1.00 0.00 C ATOM 355 CD1 ILE A 26 4.407 -2.705 -1.404 1.00 0.00 C ATOM 0 H ILE A 26 1.364 -3.776 0.053 1.00 0.00 H new ATOM 0 HA ILE A 26 2.865 -4.997 -2.120 1.00 0.00 H new ATOM 0 HB ILE A 26 3.459 -5.161 0.849 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.103 -2.799 0.282 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.784 -3.129 0.653 1.00 0.00 H new ATOM 0 HG21 ILE A 26 5.785 -5.352 0.051 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.750 -6.634 -0.624 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.212 -5.241 -1.631 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.589 -1.638 -1.277 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.318 -3.189 -1.758 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.611 -2.853 -2.134 1.00 0.00 H new ATOM 367 N CYS A 27 1.688 -7.209 -1.923 1.00 0.00 N ATOM 368 CA CYS A 27 1.184 -8.574 -1.826 1.00 0.00 C ATOM 369 C CYS A 27 2.311 -9.566 -1.564 1.00 0.00 C ATOM 370 O CYS A 27 3.469 -9.182 -1.399 1.00 0.00 O ATOM 371 CB CYS A 27 0.439 -8.956 -3.107 1.00 0.00 C ATOM 372 SG CYS A 27 -1.376 -8.927 -2.949 1.00 0.00 S ATOM 0 H CYS A 27 1.752 -6.850 -2.875 1.00 0.00 H new ATOM 0 HA CYS A 27 0.495 -8.615 -0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.735 -8.273 -3.904 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.751 -9.955 -3.411 1.00 0.00 H new ATOM 377 N MET A 28 1.956 -10.845 -1.528 1.00 0.00 N ATOM 378 CA MET A 28 2.923 -11.907 -1.286 1.00 0.00 C ATOM 379 C MET A 28 3.555 -12.376 -2.595 1.00 0.00 C ATOM 380 O MET A 28 2.957 -12.246 -3.663 1.00 0.00 O ATOM 381 CB MET A 28 2.243 -13.082 -0.580 1.00 0.00 C ATOM 382 CG MET A 28 1.436 -12.671 0.641 1.00 0.00 C ATOM 383 SD MET A 28 0.273 -13.942 1.166 1.00 0.00 S ATOM 384 CE MET A 28 -1.179 -12.953 1.509 1.00 0.00 C ATOM 0 H MET A 28 1.000 -11.172 -1.664 1.00 0.00 H new ATOM 0 HA MET A 28 3.713 -11.513 -0.647 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.586 -13.589 -1.286 1.00 0.00 H new ATOM 0 HB3 MET A 28 3.003 -13.803 -0.278 1.00 0.00 H new ATOM 0 HG2 MET A 28 2.117 -12.446 1.462 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.890 -11.754 0.419 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.463 -13.074 2.554 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.959 -11.904 1.312 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.000 -13.278 0.870 1.00 0.00 H new ATOM 394 N PRO A 29 4.777 -12.934 -2.531 1.00 0.00 N ATOM 395 CA PRO A 29 5.486 -13.426 -3.716 1.00 0.00 C ATOM 396 C PRO A 29 4.665 -14.450 -4.492 1.00 0.00 C ATOM 397 O PRO A 29 4.708 -15.646 -4.200 1.00 0.00 O ATOM 398 CB PRO A 29 6.756 -14.074 -3.147 1.00 0.00 C ATOM 399 CG PRO A 29 6.497 -14.242 -1.687 1.00 0.00 C ATOM 400 CD PRO A 29 5.561 -13.135 -1.303 1.00 0.00 C ATOM 0 HA PRO A 29 5.692 -12.624 -4.425 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.954 -15.034 -3.624 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.629 -13.445 -3.321 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.055 -15.216 -1.479 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.424 -14.184 -1.117 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.929 -13.414 -0.460 1.00 0.00 H new ATOM 0 HD3 PRO A 29 6.099 -12.232 -1.014 1.00 0.00 H new ATOM 408 N GLY A 30 3.915 -13.972 -5.480 1.00 0.00 N ATOM 409 CA GLY A 30 3.092 -14.858 -6.281 1.00 0.00 C ATOM 410 C GLY A 30 1.656 -14.904 -5.800 1.00 0.00 C ATOM 411 O GLY A 30 1.020 -15.956 -5.821 1.00 0.00 O ATOM 0 H GLY A 30 3.863 -12.987 -5.740 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.114 -14.529 -7.320 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.513 -15.863 -6.255 1.00 0.00 H new ATOM 415 N TYR A 31 1.146 -13.757 -5.361 1.00 0.00 N ATOM 416 CA TYR A 31 -0.224 -13.668 -4.870 1.00 0.00 C ATOM 417 C TYR A 31 -1.091 -12.864 -5.835 1.00 0.00 C ATOM 418 O TYR A 31 -0.713 -11.772 -6.261 1.00 0.00 O ATOM 419 CB TYR A 31 -0.245 -13.020 -3.484 1.00 0.00 C ATOM 420 CG TYR A 31 -1.376 -13.502 -2.602 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.660 -12.995 -2.747 1.00 0.00 C ATOM 422 CD2 TYR A 31 -1.156 -14.465 -1.625 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.695 -13.433 -1.944 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.186 -14.910 -0.819 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.453 -14.392 -0.982 1.00 0.00 C ATOM 426 OH TYR A 31 -4.480 -14.831 -0.179 1.00 0.00 O ATOM 0 H TYR A 31 1.661 -12.877 -5.336 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.630 -14.677 -4.798 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.703 -13.220 -2.985 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.322 -11.939 -3.600 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.853 -12.246 -3.500 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.164 -14.872 -1.494 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.688 -13.027 -2.068 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.999 -15.660 -0.065 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.414 -14.402 0.700 1.00 0.00 H new ATOM 436 N GLU A 32 -2.251 -13.412 -6.182 1.00 0.00 N ATOM 437 CA GLU A 32 -3.165 -12.745 -7.102 1.00 0.00 C ATOM 438 C GLU A 32 -4.142 -11.844 -6.351 1.00 0.00 C ATOM 439 O GLU A 32 -4.342 -11.997 -5.146 1.00 0.00 O ATOM 440 CB GLU A 32 -3.934 -13.779 -7.927 1.00 0.00 C ATOM 441 CG GLU A 32 -3.439 -13.905 -9.358 1.00 0.00 C ATOM 442 CD GLU A 32 -2.064 -14.541 -9.445 1.00 0.00 C ATOM 443 OE1 GLU A 32 -1.062 -13.814 -9.283 1.00 0.00 O ATOM 444 OE2 GLU A 32 -1.991 -15.766 -9.674 1.00 0.00 O ATOM 0 H GLU A 32 -2.580 -14.315 -5.840 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.573 -12.122 -7.772 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.859 -14.750 -7.438 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.990 -13.509 -7.939 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.148 -14.501 -9.933 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.408 -12.917 -9.816 1.00 0.00 H new ATOM 451 N GLY A 33 -4.747 -10.907 -7.072 1.00 0.00 N ATOM 452 CA GLY A 33 -5.695 -9.994 -6.462 1.00 0.00 C ATOM 453 C GLY A 33 -5.106 -8.616 -6.230 1.00 0.00 C ATOM 454 O GLY A 33 -3.938 -8.487 -5.864 1.00 0.00 O ATOM 0 H GLY A 33 -4.597 -10.763 -8.071 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.574 -9.907 -7.101 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.032 -10.407 -5.511 1.00 0.00 H new ATOM 458 N VAL A 34 -5.917 -7.583 -6.442 1.00 0.00 N ATOM 459 CA VAL A 34 -5.469 -6.208 -6.254 1.00 0.00 C ATOM 460 C VAL A 34 -4.973 -5.983 -4.829 1.00 0.00 C ATOM 461 O VAL A 34 -3.807 -5.648 -4.613 1.00 0.00 O ATOM 462 CB VAL A 34 -6.598 -5.206 -6.564 1.00 0.00 C ATOM 463 CG1 VAL A 34 -6.125 -3.775 -6.357 1.00 0.00 C ATOM 464 CG2 VAL A 34 -7.097 -5.407 -7.985 1.00 0.00 C ATOM 0 H VAL A 34 -6.887 -7.673 -6.744 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.646 -6.041 -6.949 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.422 -5.388 -5.875 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.939 -3.086 -6.582 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.813 -3.641 -5.321 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.284 -3.571 -7.019 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -7.895 -4.694 -8.195 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.276 -5.249 -8.685 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.479 -6.422 -8.096 1.00 0.00 H new ATOM 474 N TYR A 35 -5.863 -6.170 -3.862 1.00 0.00 N ATOM 475 CA TYR A 35 -5.517 -5.991 -2.458 1.00 0.00 C ATOM 476 C TYR A 35 -5.281 -7.338 -1.785 1.00 0.00 C ATOM 477 O TYR A 35 -5.630 -7.534 -0.621 1.00 0.00 O ATOM 478 CB TYR A 35 -6.626 -5.230 -1.731 1.00 0.00 C ATOM 479 CG TYR A 35 -7.070 -3.983 -2.457 1.00 0.00 C ATOM 480 CD1 TYR A 35 -6.151 -3.014 -2.835 1.00 0.00 C ATOM 481 CD2 TYR A 35 -8.407 -3.777 -2.765 1.00 0.00 C ATOM 482 CE1 TYR A 35 -6.554 -1.870 -3.498 1.00 0.00 C ATOM 483 CE2 TYR A 35 -8.819 -2.638 -3.430 1.00 0.00 C ATOM 484 CZ TYR A 35 -7.888 -1.688 -3.794 1.00 0.00 C ATOM 485 OH TYR A 35 -8.293 -0.550 -4.456 1.00 0.00 O ATOM 0 H TYR A 35 -6.831 -6.446 -4.025 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.596 -5.411 -2.405 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.483 -5.890 -1.599 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.277 -4.957 -0.735 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -5.105 -3.156 -2.608 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -9.138 -4.519 -2.480 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.828 -1.123 -3.783 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -9.863 -2.493 -3.663 1.00 0.00 H new ATOM 0 HH TYR A 35 -9.264 -0.577 -4.589 1.00 0.00 H new ATOM 495 N CYS A 36 -4.692 -8.268 -2.528 1.00 0.00 N ATOM 496 CA CYS A 36 -4.415 -9.600 -2.006 1.00 0.00 C ATOM 497 C CYS A 36 -5.705 -10.292 -1.583 1.00 0.00 C ATOM 498 O CYS A 36 -6.290 -9.959 -0.553 1.00 0.00 O ATOM 499 CB CYS A 36 -3.449 -9.520 -0.823 1.00 0.00 C ATOM 500 SG CYS A 36 -1.734 -9.964 -1.242 1.00 0.00 S ATOM 0 H CYS A 36 -4.397 -8.124 -3.494 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.951 -10.186 -2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.464 -8.507 -0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.803 -10.181 -0.032 1.00 0.00 H new ATOM 505 N GLU A 37 -6.146 -11.250 -2.388 1.00 0.00 N ATOM 506 CA GLU A 37 -7.370 -11.986 -2.098 1.00 0.00 C ATOM 507 C GLU A 37 -7.607 -13.088 -3.127 1.00 0.00 C ATOM 508 O GLU A 37 -8.114 -14.160 -2.796 1.00 0.00 O ATOM 509 CB GLU A 37 -8.564 -11.029 -2.069 1.00 0.00 C ATOM 510 CG GLU A 37 -8.866 -10.390 -3.415 1.00 0.00 C ATOM 511 CD GLU A 37 -9.326 -8.951 -3.286 1.00 0.00 C ATOM 512 OE1 GLU A 37 -8.841 -8.252 -2.372 1.00 0.00 O ATOM 513 OE2 GLU A 37 -10.170 -8.522 -4.101 1.00 0.00 O ATOM 0 H GLU A 37 -5.675 -11.536 -3.246 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.261 -12.454 -1.120 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.446 -11.572 -1.728 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.371 -10.243 -1.338 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.974 -10.428 -4.040 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.636 -10.970 -3.924 1.00 0.00 H new ATOM 520 N ILE A 38 -7.236 -12.818 -4.375 1.00 0.00 N ATOM 521 CA ILE A 38 -7.410 -13.788 -5.450 1.00 0.00 C ATOM 522 C ILE A 38 -6.184 -14.685 -5.582 1.00 0.00 C ATOM 523 O ILE A 38 -5.537 -15.020 -4.592 1.00 0.00 O ATOM 524 CB ILE A 38 -7.675 -13.088 -6.798 1.00 0.00 C ATOM 525 CG1 ILE A 38 -8.856 -12.124 -6.672 1.00 0.00 C ATOM 526 CG2 ILE A 38 -7.938 -14.116 -7.890 1.00 0.00 C ATOM 527 CD1 ILE A 38 -10.066 -12.738 -6.000 1.00 0.00 C ATOM 0 H ILE A 38 -6.813 -11.936 -4.666 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.275 -14.399 -5.192 1.00 0.00 H new ATOM 0 HB ILE A 38 -6.789 -12.516 -7.073 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.541 -11.248 -6.106 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.139 -11.776 -7.666 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.123 -13.604 -8.834 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.070 -14.767 -7.994 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -8.810 -14.714 -7.624 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.865 -11.999 -5.944 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.406 -13.597 -6.578 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.799 -13.060 -4.994 1.00 0.00 H new