USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 135 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.115) USER MOD Single : A 11 GLN : amide:sc= -0.105 K(o=-0.1,f=-4!) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00218 USER MOD Single : A 19 CYS SG : rot 75:sc= 1.31 USER MOD Single : A 24 ASN : amide:sc= 0.27 K(o=0.27,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 96 N MET A 7 -1.766 3.945 -0.971 1.00 0.00 N ATOM 97 CA MET A 7 -2.183 3.028 -2.081 1.00 0.00 C ATOM 98 C MET A 7 -3.184 1.989 -1.561 1.00 0.00 C ATOM 99 O MET A 7 -3.140 1.610 -0.406 1.00 0.00 O ATOM 100 CB MET A 7 -0.938 2.309 -2.644 1.00 0.00 C ATOM 101 CG MET A 7 -0.088 3.286 -3.477 1.00 0.00 C ATOM 102 SD MET A 7 1.296 2.588 -4.415 1.00 0.00 S ATOM 103 CE MET A 7 0.357 1.873 -5.788 1.00 0.00 C ATOM 0 HA MET A 7 -2.658 3.613 -2.868 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.342 1.904 -1.826 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.245 1.465 -3.262 1.00 0.00 H new ATOM 0 HG2 MET A 7 -0.749 3.795 -4.179 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.309 4.046 -2.804 1.00 0.00 H new ATOM 0 HE1 MET A 7 1.042 1.390 -6.485 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.348 1.136 -5.402 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.190 2.662 -6.305 1.00 0.00 H new ATOM 113 N ARG A 8 -4.055 1.564 -2.444 1.00 0.00 N ATOM 114 CA ARG A 8 -5.097 0.545 -2.088 1.00 0.00 C ATOM 115 C ARG A 8 -4.439 -0.807 -1.776 1.00 0.00 C ATOM 116 O ARG A 8 -3.386 -1.106 -2.307 1.00 0.00 O ATOM 117 CB ARG A 8 -6.076 0.361 -3.263 1.00 0.00 C ATOM 118 CG ARG A 8 -6.591 1.729 -3.787 1.00 0.00 C ATOM 119 CD ARG A 8 -8.092 1.645 -4.179 1.00 0.00 C ATOM 120 NE ARG A 8 -8.373 0.376 -4.925 1.00 0.00 N ATOM 121 CZ ARG A 8 -7.669 0.041 -5.975 1.00 0.00 C ATOM 122 NH1 ARG A 8 -7.529 0.892 -6.954 1.00 0.00 N ATOM 123 NH2 ARG A 8 -7.126 -1.144 -6.004 1.00 0.00 N ATOM 0 H ARG A 8 -4.090 1.884 -3.412 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.635 0.899 -1.209 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.581 -0.177 -4.071 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.920 -0.250 -2.944 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.454 2.491 -3.020 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.002 2.037 -4.651 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.710 1.691 -3.283 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.361 2.503 -4.796 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.125 -0.236 -4.609 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.967 1.811 -6.897 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.981 0.638 -7.776 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.255 -1.784 -5.220 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.572 -1.431 -6.811 1.00 0.00 H new ATOM 137 N CYS A 9 -5.076 -1.582 -0.931 1.00 0.00 N ATOM 138 CA CYS A 9 -4.521 -2.921 -0.561 1.00 0.00 C ATOM 139 C CYS A 9 -5.192 -4.065 -1.323 1.00 0.00 C ATOM 140 O CYS A 9 -6.168 -3.886 -2.027 1.00 0.00 O ATOM 141 CB CYS A 9 -4.712 -3.167 0.940 1.00 0.00 C ATOM 142 SG CYS A 9 -3.616 -4.395 1.685 1.00 0.00 S ATOM 0 H CYS A 9 -5.959 -1.343 -0.481 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.464 -2.906 -0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.575 -2.221 1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.743 -3.478 1.109 1.00 0.00 H new ATOM 147 N LYS A 10 -4.608 -5.218 -1.134 1.00 0.00 N ATOM 148 CA LYS A 10 -5.071 -6.481 -1.755 1.00 0.00 C ATOM 149 C LYS A 10 -4.485 -7.659 -0.949 1.00 0.00 C ATOM 150 O LYS A 10 -4.529 -8.784 -1.405 1.00 0.00 O ATOM 151 CB LYS A 10 -4.586 -6.522 -3.226 1.00 0.00 C ATOM 152 CG LYS A 10 -5.587 -7.300 -4.105 1.00 0.00 C ATOM 153 CD LYS A 10 -4.869 -7.736 -5.404 1.00 0.00 C ATOM 154 CE LYS A 10 -5.900 -8.240 -6.429 1.00 0.00 C ATOM 155 NZ LYS A 10 -6.632 -7.085 -7.025 1.00 0.00 N ATOM 0 H LYS A 10 -3.786 -5.333 -0.542 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.159 -6.549 -1.746 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.473 -5.507 -3.606 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.605 -6.993 -3.278 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.962 -8.172 -3.569 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.449 -6.675 -4.341 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.310 -6.898 -5.820 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.147 -8.523 -5.184 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.398 -8.807 -7.213 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.604 -8.918 -5.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.161 -7.404 -7.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.294 -6.695 -6.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.952 -6.350 -7.305 1.00 0.00 H new ATOM 169 N GLN A 11 -3.972 -7.319 0.216 1.00 0.00 N ATOM 170 CA GLN A 11 -3.326 -8.239 1.225 1.00 0.00 C ATOM 171 C GLN A 11 -2.101 -7.537 1.825 1.00 0.00 C ATOM 172 O GLN A 11 -1.677 -6.506 1.342 1.00 0.00 O ATOM 173 CB GLN A 11 -2.815 -9.588 0.598 1.00 0.00 C ATOM 174 CG GLN A 11 -3.917 -10.680 0.712 1.00 0.00 C ATOM 175 CD GLN A 11 -4.067 -11.145 2.174 1.00 0.00 C ATOM 176 OE1 GLN A 11 -3.313 -10.768 3.051 1.00 0.00 O ATOM 177 NE2 GLN A 11 -5.037 -11.965 2.473 1.00 0.00 N ATOM 0 H GLN A 11 -3.978 -6.350 0.534 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.090 -8.469 1.967 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.550 -9.435 -0.448 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.911 -9.917 1.111 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.867 -10.286 0.350 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.662 -11.530 0.078 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.675 -12.287 1.745 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.157 -12.284 3.434 1.00 0.00 H new ATOM 186 N ASP A 12 -1.565 -8.120 2.868 1.00 0.00 N ATOM 187 CA ASP A 12 -0.370 -7.550 3.549 1.00 0.00 C ATOM 188 C ASP A 12 0.752 -7.326 2.515 1.00 0.00 C ATOM 189 O ASP A 12 1.267 -6.235 2.361 1.00 0.00 O ATOM 190 CB ASP A 12 0.068 -8.545 4.636 1.00 0.00 C ATOM 191 CG ASP A 12 1.037 -7.875 5.627 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.151 -7.605 5.208 1.00 0.00 O ATOM 193 OD2 ASP A 12 0.604 -7.670 6.749 1.00 0.00 O ATOM 0 H ASP A 12 -1.915 -8.984 3.282 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.598 -6.587 4.007 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.807 -8.917 5.170 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.550 -9.407 4.174 1.00 0.00 H new ATOM 198 N SER A 13 1.071 -8.401 1.840 1.00 0.00 N ATOM 199 CA SER A 13 2.126 -8.418 0.790 1.00 0.00 C ATOM 200 C SER A 13 1.841 -7.500 -0.415 1.00 0.00 C ATOM 201 O SER A 13 2.735 -7.239 -1.198 1.00 0.00 O ATOM 202 CB SER A 13 2.294 -9.871 0.304 1.00 0.00 C ATOM 203 OG SER A 13 0.996 -10.264 -0.122 1.00 0.00 O ATOM 0 H SER A 13 0.621 -9.305 1.984 1.00 0.00 H new ATOM 0 HA SER A 13 3.037 -8.028 1.245 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.014 -9.934 -0.512 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.660 -10.516 1.103 1.00 0.00 H new ATOM 0 HG SER A 13 1.025 -11.187 -0.450 1.00 0.00 H new ATOM 209 N ASP A 14 0.616 -7.045 -0.529 1.00 0.00 N ATOM 210 CA ASP A 14 0.212 -6.142 -1.660 1.00 0.00 C ATOM 211 C ASP A 14 1.174 -4.956 -1.798 1.00 0.00 C ATOM 212 O ASP A 14 1.660 -4.645 -2.867 1.00 0.00 O ATOM 213 CB ASP A 14 -1.201 -5.599 -1.399 1.00 0.00 C ATOM 214 CG ASP A 14 -1.603 -4.623 -2.522 1.00 0.00 C ATOM 215 OD1 ASP A 14 -1.918 -5.119 -3.590 1.00 0.00 O ATOM 216 OD2 ASP A 14 -1.566 -3.434 -2.249 1.00 0.00 O ATOM 0 H ASP A 14 -0.136 -7.264 0.125 1.00 0.00 H new ATOM 0 HA ASP A 14 0.238 -6.724 -2.581 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.913 -6.423 -1.349 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.233 -5.091 -0.435 1.00 0.00 H new ATOM 221 N CYS A 15 1.395 -4.349 -0.666 1.00 0.00 N ATOM 222 CA CYS A 15 2.293 -3.168 -0.562 1.00 0.00 C ATOM 223 C CYS A 15 3.760 -3.637 -0.536 1.00 0.00 C ATOM 224 O CYS A 15 4.044 -4.798 -0.761 1.00 0.00 O ATOM 225 CB CYS A 15 1.905 -2.442 0.721 1.00 0.00 C ATOM 226 SG CYS A 15 0.190 -2.627 1.278 1.00 0.00 S ATOM 0 H CYS A 15 0.976 -4.633 0.219 1.00 0.00 H new ATOM 0 HA CYS A 15 2.191 -2.496 -1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.561 -2.789 1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.105 -1.379 0.584 1.00 0.00 H new ATOM 231 N LEU A 16 4.649 -2.716 -0.260 1.00 0.00 N ATOM 232 CA LEU A 16 6.106 -3.055 -0.204 1.00 0.00 C ATOM 233 C LEU A 16 6.373 -3.933 1.027 1.00 0.00 C ATOM 234 O LEU A 16 5.802 -3.710 2.077 1.00 0.00 O ATOM 235 CB LEU A 16 6.918 -1.739 -0.120 1.00 0.00 C ATOM 236 CG LEU A 16 8.286 -1.890 -0.856 1.00 0.00 C ATOM 237 CD1 LEU A 16 8.732 -0.509 -1.382 1.00 0.00 C ATOM 238 CD2 LEU A 16 9.360 -2.428 0.120 1.00 0.00 C ATOM 0 H LEU A 16 4.428 -1.739 -0.070 1.00 0.00 H new ATOM 0 HA LEU A 16 6.406 -3.605 -1.096 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.347 -0.924 -0.565 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.088 -1.476 0.924 1.00 0.00 H new ATOM 0 HG LEU A 16 8.170 -2.590 -1.684 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.687 -0.607 -1.897 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.984 -0.125 -2.075 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.840 0.181 -0.545 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.310 -2.529 -0.404 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.477 -1.733 0.952 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.050 -3.401 0.501 1.00 0.00 H new ATOM 250 N ALA A 17 7.237 -4.904 0.858 1.00 0.00 N ATOM 251 CA ALA A 17 7.593 -5.837 1.975 1.00 0.00 C ATOM 252 C ALA A 17 7.968 -5.051 3.246 1.00 0.00 C ATOM 253 O ALA A 17 9.050 -4.504 3.349 1.00 0.00 O ATOM 254 CB ALA A 17 8.772 -6.713 1.518 1.00 0.00 C ATOM 0 H ALA A 17 7.719 -5.093 -0.021 1.00 0.00 H new ATOM 0 HA ALA A 17 6.734 -6.463 2.217 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.047 -7.400 2.318 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.482 -7.282 0.635 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.625 -6.078 1.276 1.00 0.00 H new ATOM 260 N GLY A 18 7.042 -5.028 4.171 1.00 0.00 N ATOM 261 CA GLY A 18 7.246 -4.306 5.465 1.00 0.00 C ATOM 262 C GLY A 18 5.919 -3.710 5.946 1.00 0.00 C ATOM 263 O GLY A 18 5.689 -3.602 7.135 1.00 0.00 O ATOM 0 H GLY A 18 6.136 -5.488 4.082 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.640 -4.991 6.215 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.985 -3.515 5.337 1.00 0.00 H new ATOM 267 N CYS A 19 5.084 -3.340 5.003 1.00 0.00 N ATOM 268 CA CYS A 19 3.757 -2.745 5.328 1.00 0.00 C ATOM 269 C CYS A 19 2.764 -3.859 5.692 1.00 0.00 C ATOM 270 O CYS A 19 3.144 -5.002 5.865 1.00 0.00 O ATOM 271 CB CYS A 19 3.285 -1.972 4.095 1.00 0.00 C ATOM 272 SG CYS A 19 4.533 -1.171 3.057 1.00 0.00 S ATOM 0 H CYS A 19 5.274 -3.429 4.005 1.00 0.00 H new ATOM 0 HA CYS A 19 3.827 -2.072 6.183 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.721 -2.661 3.466 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.588 -1.204 4.430 1.00 0.00 H new ATOM 0 HG CYS A 19 5.154 -2.070 2.353 1.00 0.00 H new ATOM 277 N VAL A 20 1.516 -3.479 5.794 1.00 0.00 N ATOM 278 CA VAL A 20 0.426 -4.422 6.134 1.00 0.00 C ATOM 279 C VAL A 20 -0.838 -3.990 5.387 1.00 0.00 C ATOM 280 O VAL A 20 -0.812 -3.011 4.667 1.00 0.00 O ATOM 281 CB VAL A 20 0.181 -4.416 7.683 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.464 -4.845 8.438 1.00 0.00 C ATOM 283 CG2 VAL A 20 -0.251 -3.014 8.173 1.00 0.00 C ATOM 0 H VAL A 20 1.205 -2.518 5.649 1.00 0.00 H new ATOM 0 HA VAL A 20 0.696 -5.435 5.837 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.619 -5.126 7.891 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.275 -4.835 9.511 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.749 -5.851 8.129 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.272 -4.152 8.205 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.414 -3.039 9.250 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.531 -2.291 7.941 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.175 -2.723 7.673 1.00 0.00 H new ATOM 293 N CYS A 21 -1.907 -4.726 5.568 1.00 0.00 N ATOM 294 CA CYS A 21 -3.185 -4.374 4.878 1.00 0.00 C ATOM 295 C CYS A 21 -4.123 -3.625 5.838 1.00 0.00 C ATOM 296 O CYS A 21 -4.855 -4.225 6.602 1.00 0.00 O ATOM 297 CB CYS A 21 -3.837 -5.681 4.368 1.00 0.00 C ATOM 298 SG CYS A 21 -4.815 -5.524 2.855 1.00 0.00 S ATOM 0 H CYS A 21 -1.949 -5.554 6.163 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.988 -3.713 4.034 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.051 -6.416 4.197 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.478 -6.078 5.155 1.00 0.00 H new ATOM 303 N GLY A 22 -4.058 -2.317 5.763 1.00 0.00 N ATOM 304 CA GLY A 22 -4.903 -1.445 6.624 1.00 0.00 C ATOM 305 C GLY A 22 -6.405 -1.690 6.359 1.00 0.00 C ATOM 306 O GLY A 22 -6.885 -1.316 5.308 1.00 0.00 O ATOM 0 H GLY A 22 -3.441 -1.812 5.127 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.679 -1.638 7.673 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.663 -0.399 6.434 1.00 0.00 H new ATOM 310 N PRO A 23 -7.113 -2.294 7.293 1.00 0.00 N ATOM 311 CA PRO A 23 -8.471 -2.866 7.033 1.00 0.00 C ATOM 312 C PRO A 23 -9.437 -1.889 6.339 1.00 0.00 C ATOM 313 O PRO A 23 -10.347 -2.300 5.646 1.00 0.00 O ATOM 314 CB PRO A 23 -9.001 -3.314 8.404 1.00 0.00 C ATOM 315 CG PRO A 23 -7.853 -3.116 9.433 1.00 0.00 C ATOM 316 CD PRO A 23 -6.660 -2.470 8.699 1.00 0.00 C ATOM 0 HA PRO A 23 -8.397 -3.695 6.330 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.876 -2.729 8.687 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.313 -4.358 8.373 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -8.184 -2.481 10.255 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.561 -4.072 9.867 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.393 -1.514 9.149 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.776 -3.105 8.751 1.00 0.00 H new ATOM 324 N ASN A 24 -9.193 -0.623 6.562 1.00 0.00 N ATOM 325 CA ASN A 24 -10.018 0.472 5.975 1.00 0.00 C ATOM 326 C ASN A 24 -10.195 0.369 4.443 1.00 0.00 C ATOM 327 O ASN A 24 -11.228 0.753 3.928 1.00 0.00 O ATOM 328 CB ASN A 24 -9.354 1.818 6.340 1.00 0.00 C ATOM 329 CG ASN A 24 -7.847 1.744 6.057 1.00 0.00 C ATOM 330 OD1 ASN A 24 -7.418 1.856 4.928 1.00 0.00 O ATOM 331 ND2 ASN A 24 -7.019 1.553 7.048 1.00 0.00 N ATOM 0 H ASN A 24 -8.427 -0.294 7.149 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.022 0.390 6.392 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.803 2.625 5.761 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.526 2.046 7.392 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.016 1.499 6.871 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.375 1.458 7.999 1.00 0.00 H new ATOM 338 N GLY A 25 -9.193 -0.142 3.767 1.00 0.00 N ATOM 339 CA GLY A 25 -9.236 -0.293 2.290 1.00 0.00 C ATOM 340 C GLY A 25 -7.843 -0.134 1.671 1.00 0.00 C ATOM 341 O GLY A 25 -7.508 -0.761 0.684 1.00 0.00 O ATOM 0 H GLY A 25 -8.327 -0.467 4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.640 -1.273 2.034 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.911 0.450 1.866 1.00 0.00 H new ATOM 345 N PHE A 26 -7.061 0.717 2.284 1.00 0.00 N ATOM 346 CA PHE A 26 -5.671 0.997 1.818 1.00 0.00 C ATOM 347 C PHE A 26 -4.676 0.233 2.689 1.00 0.00 C ATOM 348 O PHE A 26 -5.046 -0.400 3.658 1.00 0.00 O ATOM 349 CB PHE A 26 -5.411 2.513 1.928 1.00 0.00 C ATOM 350 CG PHE A 26 -5.854 3.262 0.658 1.00 0.00 C ATOM 351 CD1 PHE A 26 -7.138 3.129 0.157 1.00 0.00 C ATOM 352 CD2 PHE A 26 -4.962 4.090 -0.001 1.00 0.00 C ATOM 353 CE1 PHE A 26 -7.520 3.812 -0.980 1.00 0.00 C ATOM 354 CE2 PHE A 26 -5.343 4.773 -1.137 1.00 0.00 C ATOM 355 CZ PHE A 26 -6.624 4.634 -1.627 1.00 0.00 C ATOM 0 H PHE A 26 -7.338 1.244 3.112 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.550 0.677 0.783 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.945 2.912 2.790 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.349 2.688 2.102 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -7.846 2.486 0.659 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.957 4.202 0.378 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -8.524 3.702 -1.363 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -4.638 5.416 -1.642 1.00 0.00 H new ATOM 0 HZ PHE A 26 -6.924 5.168 -2.516 1.00 0.00 H new ATOM 365 N CYS A 27 -3.432 0.320 2.299 1.00 0.00 N ATOM 366 CA CYS A 27 -2.331 -0.360 3.041 1.00 0.00 C ATOM 367 C CYS A 27 -2.248 0.178 4.492 1.00 0.00 C ATOM 368 O CYS A 27 -3.020 1.035 4.878 1.00 0.00 O ATOM 369 CB CYS A 27 -1.039 -0.087 2.280 1.00 0.00 C ATOM 370 SG CYS A 27 -0.771 -0.945 0.710 1.00 0.00 S ATOM 0 H CYS A 27 -3.127 0.845 1.480 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.509 -1.433 3.107 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.987 0.984 2.086 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.206 -0.332 2.939 1.00 0.00 H new ATOM 375 N GLY A 28 -1.312 -0.352 5.241 1.00 0.00 N ATOM 376 CA GLY A 28 -1.094 0.050 6.668 1.00 0.00 C ATOM 377 C GLY A 28 -1.152 1.571 6.897 1.00 0.00 C ATOM 378 O GLY A 28 -0.153 2.204 6.598 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.193 2.011 7.357 1.00 0.00 O ATOM 0 H GLY A 28 -0.668 -1.071 4.911 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.848 -0.432 7.291 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.123 -0.321 6.997 1.00 0.00 H new