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+ -168:sc= 0 (180deg=-0.149) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00327 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.272 K(o=-0.27,f=-5) USER MOD ----------------------------------------------------------------- ATOM 96 N MET A 7 -1.694 3.848 -0.590 1.00 0.00 N ATOM 97 CA MET A 7 -1.888 3.039 -1.833 1.00 0.00 C ATOM 98 C MET A 7 -2.937 1.963 -1.545 1.00 0.00 C ATOM 99 O MET A 7 -2.902 1.359 -0.491 1.00 0.00 O ATOM 100 CB MET A 7 -0.553 2.381 -2.218 1.00 0.00 C ATOM 101 CG MET A 7 0.424 3.445 -2.740 1.00 0.00 C ATOM 102 SD MET A 7 0.144 4.079 -4.413 1.00 0.00 S ATOM 103 CE MET A 7 1.875 4.275 -4.911 1.00 0.00 C ATOM 0 HA MET A 7 -2.222 3.671 -2.656 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.125 1.875 -1.353 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.719 1.621 -2.982 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.403 4.289 -2.051 1.00 0.00 H new ATOM 0 HG3 MET A 7 1.430 3.027 -2.701 1.00 0.00 H new ATOM 0 HE1 MET A 7 1.919 4.662 -5.929 1.00 0.00 H new ATOM 0 HE2 MET A 7 2.371 4.973 -4.236 1.00 0.00 H new ATOM 0 HE3 MET A 7 2.378 3.309 -4.868 1.00 0.00 H new ATOM 113 N ARG A 8 -3.833 1.768 -2.481 1.00 0.00 N ATOM 114 CA ARG A 8 -4.908 0.738 -2.308 1.00 0.00 C ATOM 115 C ARG A 8 -4.286 -0.666 -2.383 1.00 0.00 C ATOM 116 O ARG A 8 -3.439 -0.925 -3.216 1.00 0.00 O ATOM 117 CB ARG A 8 -5.979 0.898 -3.424 1.00 0.00 C ATOM 118 CG ARG A 8 -5.340 1.255 -4.798 1.00 0.00 C ATOM 119 CD ARG A 8 -6.091 0.534 -5.941 1.00 0.00 C ATOM 120 NE ARG A 8 -5.365 -0.739 -6.251 1.00 0.00 N ATOM 121 CZ ARG A 8 -4.323 -0.757 -7.043 1.00 0.00 C ATOM 122 NH1 ARG A 8 -3.739 0.358 -7.394 1.00 0.00 N ATOM 123 NH2 ARG A 8 -3.892 -1.913 -7.467 1.00 0.00 N ATOM 0 H ARG A 8 -3.867 2.280 -3.363 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.385 0.874 -1.337 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.546 -0.028 -3.518 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.686 1.677 -3.139 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.375 2.333 -4.954 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.289 0.966 -4.804 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.119 0.323 -5.646 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.137 1.170 -6.825 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.690 -1.612 -5.835 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.095 1.250 -7.050 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.927 0.336 -8.011 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.365 -2.770 -7.180 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.082 -1.960 -8.085 1.00 0.00 H new ATOM 137 N CYS A 9 -4.737 -1.522 -1.501 1.00 0.00 N ATOM 138 CA CYS A 9 -4.229 -2.929 -1.442 1.00 0.00 C ATOM 139 C CYS A 9 -5.372 -3.935 -1.227 1.00 0.00 C ATOM 140 O CYS A 9 -6.533 -3.596 -1.357 1.00 0.00 O ATOM 141 CB CYS A 9 -3.219 -2.986 -0.295 1.00 0.00 C ATOM 142 SG CYS A 9 -3.704 -2.147 1.233 1.00 0.00 S ATOM 0 H CYS A 9 -5.450 -1.301 -0.805 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.760 -3.205 -2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.021 -4.033 -0.064 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.281 -2.553 -0.642 1.00 0.00 H new ATOM 147 N LYS A 10 -4.995 -5.148 -0.902 1.00 0.00 N ATOM 148 CA LYS A 10 -5.969 -6.242 -0.659 1.00 0.00 C ATOM 149 C LYS A 10 -5.345 -7.383 0.165 1.00 0.00 C ATOM 150 O LYS A 10 -6.047 -8.278 0.597 1.00 0.00 O ATOM 151 CB LYS A 10 -6.463 -6.784 -2.023 1.00 0.00 C ATOM 152 CG LYS A 10 -7.964 -7.129 -1.926 1.00 0.00 C ATOM 153 CD LYS A 10 -8.338 -8.133 -3.040 1.00 0.00 C ATOM 154 CE LYS A 10 -9.856 -8.090 -3.298 1.00 0.00 C ATOM 155 NZ LYS A 10 -10.603 -8.402 -2.047 1.00 0.00 N ATOM 0 H LYS A 10 -4.020 -5.426 -0.793 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.805 -5.843 -0.085 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.299 -6.040 -2.803 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.893 -7.670 -2.303 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.187 -7.556 -0.948 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.563 -6.223 -2.023 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.798 -7.891 -3.955 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.038 -9.140 -2.749 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.142 -7.104 -3.664 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.120 -8.807 -4.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.604 -8.570 -2.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.200 -9.253 -1.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.527 -7.601 -1.388 1.00 0.00 H new ATOM 169 N GLN A 11 -4.050 -7.315 0.358 1.00 0.00 N ATOM 170 CA GLN A 11 -3.316 -8.360 1.143 1.00 0.00 C ATOM 171 C GLN A 11 -2.193 -7.705 1.964 1.00 0.00 C ATOM 172 O GLN A 11 -1.834 -6.567 1.737 1.00 0.00 O ATOM 173 CB GLN A 11 -2.711 -9.401 0.167 1.00 0.00 C ATOM 174 CG GLN A 11 -3.783 -10.432 -0.237 1.00 0.00 C ATOM 175 CD GLN A 11 -3.116 -11.545 -1.055 1.00 0.00 C ATOM 176 OE1 GLN A 11 -3.196 -11.579 -2.267 1.00 0.00 O ATOM 177 NE2 GLN A 11 -2.449 -12.477 -0.430 1.00 0.00 N ATOM 0 H GLN A 11 -3.459 -6.566 -0.002 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.009 -8.856 1.823 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.326 -8.899 -0.720 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.868 -9.906 0.638 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.258 -10.849 0.651 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.567 -9.952 -0.822 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.376 -12.457 0.587 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.001 -13.225 -0.959 1.00 0.00 H new ATOM 186 N ASP A 12 -1.669 -8.453 2.903 1.00 0.00 N ATOM 187 CA ASP A 12 -0.571 -7.944 3.773 1.00 0.00 C ATOM 188 C ASP A 12 0.600 -7.446 2.903 1.00 0.00 C ATOM 189 O ASP A 12 0.856 -6.260 2.813 1.00 0.00 O ATOM 190 CB ASP A 12 -0.125 -9.096 4.701 1.00 0.00 C ATOM 191 CG ASP A 12 0.852 -8.557 5.757 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.022 -8.463 5.420 1.00 0.00 O ATOM 193 OD2 ASP A 12 0.371 -8.267 6.841 1.00 0.00 O ATOM 0 H ASP A 12 -1.962 -9.409 3.104 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.914 -7.103 4.376 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.993 -9.542 5.187 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.352 -9.883 4.117 1.00 0.00 H new ATOM 198 N SER A 13 1.267 -8.385 2.281 1.00 0.00 N ATOM 199 CA SER A 13 2.422 -8.084 1.399 1.00 0.00 C ATOM 200 C SER A 13 2.001 -7.488 0.037 1.00 0.00 C ATOM 201 O SER A 13 2.813 -7.388 -0.863 1.00 0.00 O ATOM 202 CB SER A 13 3.215 -9.393 1.190 1.00 0.00 C ATOM 203 OG SER A 13 2.280 -10.292 0.606 1.00 0.00 O ATOM 0 H SER A 13 1.046 -9.378 2.355 1.00 0.00 H new ATOM 0 HA SER A 13 3.036 -7.324 1.882 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.074 -9.236 0.538 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.599 -9.779 2.135 1.00 0.00 H new ATOM 0 HG SER A 13 2.715 -11.154 0.440 1.00 0.00 H new ATOM 209 N ASP A 14 0.748 -7.110 -0.070 1.00 0.00 N ATOM 210 CA ASP A 14 0.203 -6.513 -1.335 1.00 0.00 C ATOM 211 C ASP A 14 1.071 -5.332 -1.796 1.00 0.00 C ATOM 212 O ASP A 14 1.378 -5.194 -2.964 1.00 0.00 O ATOM 213 CB ASP A 14 -1.235 -6.054 -1.049 1.00 0.00 C ATOM 214 CG ASP A 14 -2.005 -5.658 -2.319 1.00 0.00 C ATOM 215 OD1 ASP A 14 -1.633 -4.651 -2.899 1.00 0.00 O ATOM 216 OD2 ASP A 14 -2.931 -6.390 -2.635 1.00 0.00 O ATOM 0 H ASP A 14 0.065 -7.192 0.683 1.00 0.00 H new ATOM 0 HA ASP A 14 0.212 -7.251 -2.138 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.772 -6.855 -0.541 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.210 -5.204 -0.367 1.00 0.00 H new ATOM 221 N CYS A 15 1.431 -4.525 -0.833 1.00 0.00 N ATOM 222 CA CYS A 15 2.273 -3.322 -1.073 1.00 0.00 C ATOM 223 C CYS A 15 3.764 -3.647 -0.886 1.00 0.00 C ATOM 224 O CYS A 15 4.156 -4.799 -0.884 1.00 0.00 O ATOM 225 CB CYS A 15 1.792 -2.265 -0.089 1.00 0.00 C ATOM 226 SG CYS A 15 0.049 -2.344 0.391 1.00 0.00 S ATOM 0 H CYS A 15 1.165 -4.658 0.143 1.00 0.00 H new ATOM 0 HA CYS A 15 2.176 -2.963 -2.098 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.398 -2.338 0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.983 -1.283 -0.522 1.00 0.00 H new ATOM 231 N LEU A 16 4.545 -2.608 -0.734 1.00 0.00 N ATOM 232 CA LEU A 16 6.021 -2.762 -0.542 1.00 0.00 C ATOM 233 C LEU A 16 6.319 -3.486 0.778 1.00 0.00 C ATOM 234 O LEU A 16 5.689 -3.221 1.784 1.00 0.00 O ATOM 235 CB LEU A 16 6.679 -1.364 -0.529 1.00 0.00 C ATOM 236 CG LEU A 16 6.784 -0.805 -1.980 1.00 0.00 C ATOM 237 CD1 LEU A 16 5.585 0.121 -2.279 1.00 0.00 C ATOM 238 CD2 LEU A 16 8.091 0.002 -2.127 1.00 0.00 C ATOM 0 H LEU A 16 4.217 -1.642 -0.735 1.00 0.00 H new ATOM 0 HA LEU A 16 6.427 -3.355 -1.361 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.093 -0.684 0.089 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.671 -1.425 -0.082 1.00 0.00 H new ATOM 0 HG LEU A 16 6.781 -1.639 -2.681 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.668 0.507 -3.295 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.657 -0.442 -2.179 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.583 0.953 -1.574 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.165 0.393 -3.142 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.089 0.830 -1.418 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.944 -0.646 -1.925 1.00 0.00 H new ATOM 250 N ALA A 17 7.279 -4.376 0.722 1.00 0.00 N ATOM 251 CA ALA A 17 7.688 -5.166 1.928 1.00 0.00 C ATOM 252 C ALA A 17 7.925 -4.256 3.146 1.00 0.00 C ATOM 253 O ALA A 17 8.921 -3.563 3.233 1.00 0.00 O ATOM 254 CB ALA A 17 8.967 -5.943 1.583 1.00 0.00 C ATOM 0 H ALA A 17 7.807 -4.593 -0.124 1.00 0.00 H new ATOM 0 HA ALA A 17 6.886 -5.854 2.195 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.283 -6.526 2.448 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.771 -6.613 0.746 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.756 -5.242 1.310 1.00 0.00 H new ATOM 260 N GLY A 18 6.973 -4.302 4.043 1.00 0.00 N ATOM 261 CA GLY A 18 7.026 -3.485 5.293 1.00 0.00 C ATOM 262 C GLY A 18 5.612 -3.014 5.650 1.00 0.00 C ATOM 263 O GLY A 18 5.268 -2.905 6.811 1.00 0.00 O ATOM 0 H GLY A 18 6.141 -4.886 3.959 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.442 -4.075 6.110 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.683 -2.627 5.153 1.00 0.00 H new ATOM 267 N CYS A 19 4.835 -2.751 4.627 1.00 0.00 N ATOM 268 CA CYS A 19 3.433 -2.282 4.795 1.00 0.00 C ATOM 269 C CYS A 19 2.471 -3.472 4.935 1.00 0.00 C ATOM 270 O CYS A 19 2.820 -4.593 4.617 1.00 0.00 O ATOM 271 CB CYS A 19 3.074 -1.452 3.572 1.00 0.00 C ATOM 272 SG CYS A 19 4.285 -0.251 2.968 1.00 0.00 S ATOM 0 H CYS A 19 5.129 -2.847 3.655 1.00 0.00 H new ATOM 0 HA CYS A 19 3.345 -1.684 5.702 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.852 -2.140 2.756 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.153 -0.913 3.794 1.00 0.00 H new ATOM 0 HG CYS A 19 3.808 0.358 1.923 1.00 0.00 H new ATOM 277 N VAL A 20 1.284 -3.173 5.404 1.00 0.00 N ATOM 278 CA VAL A 20 0.235 -4.201 5.601 1.00 0.00 C ATOM 279 C VAL A 20 -1.142 -3.586 5.345 1.00 0.00 C ATOM 280 O VAL A 20 -1.372 -2.426 5.621 1.00 0.00 O ATOM 281 CB VAL A 20 0.284 -4.765 7.044 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.635 -5.471 7.297 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.099 -3.640 8.094 1.00 0.00 C ATOM 0 H VAL A 20 0.999 -2.229 5.664 1.00 0.00 H new ATOM 0 HA VAL A 20 0.414 -5.016 4.899 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.533 -5.480 7.145 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.656 -5.862 8.314 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.755 -6.292 6.590 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.449 -4.758 7.166 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.138 -4.067 9.096 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.895 -2.904 7.982 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.866 -3.157 7.943 1.00 0.00 H new ATOM 293 N CYS A 21 -2.023 -4.400 4.830 1.00 0.00 N ATOM 294 CA CYS A 21 -3.411 -3.926 4.522 1.00 0.00 C ATOM 295 C CYS A 21 -4.409 -4.417 5.583 1.00 0.00 C ATOM 296 O CYS A 21 -4.306 -5.536 6.050 1.00 0.00 O ATOM 297 CB CYS A 21 -3.802 -4.453 3.133 1.00 0.00 C ATOM 298 SG CYS A 21 -4.945 -3.443 2.160 1.00 0.00 S ATOM 0 H CYS A 21 -1.844 -5.379 4.607 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.436 -2.836 4.531 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.889 -4.585 2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.246 -5.441 3.259 1.00 0.00 H new ATOM 303 N GLY A 22 -5.344 -3.563 5.925 1.00 0.00 N ATOM 304 CA GLY A 22 -6.385 -3.880 6.932 1.00 0.00 C ATOM 305 C GLY A 22 -7.736 -3.295 6.478 1.00 0.00 C ATOM 306 O GLY A 22 -7.884 -2.981 5.315 1.00 0.00 O ATOM 0 H GLY A 22 -5.423 -2.627 5.528 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.468 -4.960 7.057 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.106 -3.467 7.901 1.00 0.00 H new ATOM 310 N PRO A 23 -8.689 -3.150 7.378 1.00 0.00 N ATOM 311 CA PRO A 23 -10.067 -2.708 7.010 1.00 0.00 C ATOM 312 C PRO A 23 -10.076 -1.395 6.205 1.00 0.00 C ATOM 313 O PRO A 23 -10.991 -1.139 5.446 1.00 0.00 O ATOM 314 CB PRO A 23 -10.832 -2.573 8.334 1.00 0.00 C ATOM 315 CG PRO A 23 -9.886 -3.071 9.466 1.00 0.00 C ATOM 316 CD PRO A 23 -8.514 -3.395 8.835 1.00 0.00 C ATOM 0 HA PRO A 23 -10.539 -3.435 6.349 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -11.125 -1.537 8.505 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.748 -3.163 8.311 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.780 -2.308 10.237 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.302 -3.956 9.948 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.730 -2.761 9.250 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.225 -4.428 9.029 1.00 0.00 H new ATOM 324 N ASN A 24 -9.047 -0.610 6.404 1.00 0.00 N ATOM 325 CA ASN A 24 -8.902 0.694 5.704 1.00 0.00 C ATOM 326 C ASN A 24 -8.819 0.575 4.172 1.00 0.00 C ATOM 327 O ASN A 24 -9.050 1.542 3.472 1.00 0.00 O ATOM 328 CB ASN A 24 -7.630 1.404 6.250 1.00 0.00 C ATOM 329 CG ASN A 24 -6.325 0.607 6.014 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.312 -0.535 5.598 1.00 0.00 O ATOM 331 ND2 ASN A 24 -5.194 1.204 6.280 1.00 0.00 N ATOM 0 H ASN A 24 -8.282 -0.830 7.042 1.00 0.00 H new ATOM 0 HA ASN A 24 -9.803 1.273 5.906 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.539 2.382 5.777 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.752 1.577 7.319 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.312 0.712 6.138 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.193 2.162 6.630 1.00 0.00 H new ATOM 338 N GLY A 25 -8.491 -0.604 3.700 1.00 0.00 N ATOM 339 CA GLY A 25 -8.370 -0.862 2.246 1.00 0.00 C ATOM 340 C GLY A 25 -7.030 -0.341 1.711 1.00 0.00 C ATOM 341 O GLY A 25 -6.629 -0.666 0.612 1.00 0.00 O ATOM 0 H GLY A 25 -8.298 -1.416 4.287 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.453 -1.932 2.054 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.191 -0.379 1.717 1.00 0.00 H new ATOM 345 N PHE A 26 -6.381 0.455 2.525 1.00 0.00 N ATOM 346 CA PHE A 26 -5.068 1.057 2.177 1.00 0.00 C ATOM 347 C PHE A 26 -3.933 0.375 2.943 1.00 0.00 C ATOM 348 O PHE A 26 -4.136 -0.199 3.994 1.00 0.00 O ATOM 349 CB PHE A 26 -5.118 2.536 2.536 1.00 0.00 C ATOM 350 CG PHE A 26 -5.965 3.299 1.509 1.00 0.00 C ATOM 351 CD1 PHE A 26 -5.460 3.565 0.253 1.00 0.00 C ATOM 352 CD2 PHE A 26 -7.239 3.726 1.827 1.00 0.00 C ATOM 353 CE1 PHE A 26 -6.213 4.248 -0.677 1.00 0.00 C ATOM 354 CE2 PHE A 26 -7.997 4.410 0.899 1.00 0.00 C ATOM 355 CZ PHE A 26 -7.483 4.672 -0.353 1.00 0.00 C ATOM 0 H PHE A 26 -6.726 0.718 3.448 1.00 0.00 H new ATOM 0 HA PHE A 26 -4.876 0.925 1.112 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.540 2.662 3.533 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.108 2.946 2.563 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.464 3.235 -0.004 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -7.644 3.523 2.807 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.808 4.450 -1.658 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -8.993 4.740 1.154 1.00 0.00 H new ATOM 0 HZ PHE A 26 -8.075 5.209 -1.079 1.00 0.00 H new ATOM 365 N CYS A 27 -2.763 0.464 2.362 1.00 0.00 N ATOM 366 CA CYS A 27 -1.537 -0.130 2.964 1.00 0.00 C ATOM 367 C CYS A 27 -1.254 0.501 4.337 1.00 0.00 C ATOM 368 O CYS A 27 -1.829 1.514 4.686 1.00 0.00 O ATOM 369 CB CYS A 27 -0.379 0.129 2.010 1.00 0.00 C ATOM 370 SG CYS A 27 -0.574 -0.428 0.301 1.00 0.00 S ATOM 0 H CYS A 27 -2.606 0.937 1.472 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.670 -1.201 3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.187 1.202 1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.510 -0.348 2.421 1.00 0.00 H new ATOM 375 N GLY A 28 -0.367 -0.123 5.069 1.00 0.00 N ATOM 376 CA GLY A 28 -0.003 0.382 6.427 1.00 0.00 C ATOM 377 C GLY A 28 -1.057 -0.086 7.452 1.00 0.00 C ATOM 378 O GLY A 28 -0.631 -0.574 8.485 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.231 0.068 7.144 1.00 0.00 O ATOM 0 H GLY A 28 0.125 -0.969 4.781 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.983 0.014 6.711 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.053 1.471 6.419 1.00 0.00 H new