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 -114:sc= -0.0525 (180deg=-0.324) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00184 USER MOD Single : A 19 CYS SG : rot 73:sc= 0.222 USER MOD Single : A 24 ASN : amide:sc= -1.88 K(o=-1.9,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 96 N MET A 7 -1.901 3.922 -0.643 1.00 0.00 N ATOM 97 CA MET A 7 -2.142 3.159 -1.906 1.00 0.00 C ATOM 98 C MET A 7 -3.133 2.024 -1.627 1.00 0.00 C ATOM 99 O MET A 7 -3.096 1.423 -0.571 1.00 0.00 O ATOM 100 CB MET A 7 -0.784 2.603 -2.399 1.00 0.00 C ATOM 101 CG MET A 7 -0.957 1.760 -3.679 1.00 0.00 C ATOM 102 SD MET A 7 0.515 0.925 -4.321 1.00 0.00 S ATOM 103 CE MET A 7 0.471 -0.552 -3.272 1.00 0.00 C ATOM 0 HA MET A 7 -2.568 3.801 -2.677 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.099 3.429 -2.594 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.333 1.993 -1.617 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.718 1.004 -3.486 1.00 0.00 H new ATOM 0 HG3 MET A 7 -1.346 2.410 -4.463 1.00 0.00 H new ATOM 0 HE1 MET A 7 1.336 -0.553 -2.608 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.443 -0.549 -2.678 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.494 -1.444 -3.898 1.00 0.00 H new ATOM 113 N ARG A 8 -3.984 1.774 -2.590 1.00 0.00 N ATOM 114 CA ARG A 8 -5.015 0.694 -2.472 1.00 0.00 C ATOM 115 C ARG A 8 -4.337 -0.682 -2.357 1.00 0.00 C ATOM 116 O ARG A 8 -3.332 -0.928 -2.994 1.00 0.00 O ATOM 117 CB ARG A 8 -5.918 0.764 -3.723 1.00 0.00 C ATOM 118 CG ARG A 8 -7.305 0.123 -3.441 1.00 0.00 C ATOM 119 CD ARG A 8 -7.405 -1.279 -4.081 1.00 0.00 C ATOM 120 NE ARG A 8 -7.434 -2.288 -2.982 1.00 0.00 N ATOM 121 CZ ARG A 8 -7.729 -3.536 -3.245 1.00 0.00 C ATOM 122 NH1 ARG A 8 -7.083 -4.165 -4.188 1.00 0.00 N ATOM 123 NH2 ARG A 8 -8.668 -4.114 -2.548 1.00 0.00 N ATOM 0 H ARG A 8 -4.009 2.284 -3.473 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.616 0.835 -1.574 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.048 1.803 -4.025 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.436 0.248 -4.554 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.463 0.048 -2.365 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.093 0.764 -3.835 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.304 -1.355 -4.692 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.556 -1.458 -4.740 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.224 -2.005 -2.025 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.354 -3.684 -4.715 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.307 -5.137 -4.399 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.154 -3.594 -1.817 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.916 -5.086 -2.734 1.00 0.00 H new ATOM 137 N CYS A 9 -4.912 -1.534 -1.546 1.00 0.00 N ATOM 138 CA CYS A 9 -4.351 -2.906 -1.343 1.00 0.00 C ATOM 139 C CYS A 9 -5.427 -3.889 -0.872 1.00 0.00 C ATOM 140 O CYS A 9 -6.554 -3.513 -0.615 1.00 0.00 O ATOM 141 CB CYS A 9 -3.230 -2.829 -0.301 1.00 0.00 C ATOM 142 SG CYS A 9 -3.672 -2.332 1.382 1.00 0.00 S ATOM 0 H CYS A 9 -5.756 -1.335 -1.009 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.964 -3.270 -2.295 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.756 -3.809 -0.247 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.478 -2.131 -0.669 1.00 0.00 H new ATOM 147 N LYS A 10 -5.028 -5.130 -0.772 1.00 0.00 N ATOM 148 CA LYS A 10 -5.931 -6.219 -0.334 1.00 0.00 C ATOM 149 C LYS A 10 -5.175 -7.294 0.462 1.00 0.00 C ATOM 150 O LYS A 10 -5.792 -8.151 1.066 1.00 0.00 O ATOM 151 CB LYS A 10 -6.599 -6.849 -1.586 1.00 0.00 C ATOM 152 CG LYS A 10 -5.537 -7.115 -2.680 1.00 0.00 C ATOM 153 CD LYS A 10 -6.218 -7.638 -3.958 1.00 0.00 C ATOM 154 CE LYS A 10 -5.184 -7.675 -5.097 1.00 0.00 C ATOM 155 NZ LYS A 10 -5.868 -7.894 -6.404 1.00 0.00 N ATOM 0 H LYS A 10 -4.079 -5.437 -0.985 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.690 -5.801 0.326 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.093 -7.782 -1.313 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.370 -6.181 -1.971 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.990 -6.198 -2.899 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.809 -7.843 -2.322 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.625 -8.634 -3.787 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.054 -6.994 -4.230 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.626 -6.739 -5.122 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.462 -8.472 -4.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.161 -7.917 -7.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.381 -8.798 -6.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.540 -7.119 -6.578 1.00 0.00 H new ATOM 169 N GLN A 11 -3.867 -7.217 0.440 1.00 0.00 N ATOM 170 CA GLN A 11 -3.018 -8.208 1.177 1.00 0.00 C ATOM 171 C GLN A 11 -1.816 -7.503 1.814 1.00 0.00 C ATOM 172 O GLN A 11 -1.456 -6.409 1.424 1.00 0.00 O ATOM 173 CB GLN A 11 -2.509 -9.289 0.198 1.00 0.00 C ATOM 174 CG GLN A 11 -3.643 -10.275 -0.141 1.00 0.00 C ATOM 175 CD GLN A 11 -3.089 -11.379 -1.051 1.00 0.00 C ATOM 176 OE1 GLN A 11 -3.256 -11.353 -2.254 1.00 0.00 O ATOM 177 NE2 GLN A 11 -2.424 -12.367 -0.516 1.00 0.00 N ATOM 0 H GLN A 11 -3.344 -6.501 -0.064 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.620 -8.672 1.958 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.140 -8.820 -0.714 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.671 -9.826 0.641 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.050 -10.709 0.772 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.460 -9.752 -0.638 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.279 -12.397 0.493 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.049 -13.109 -1.107 1.00 0.00 H new ATOM 186 N ASP A 12 -1.230 -8.158 2.783 1.00 0.00 N ATOM 187 CA ASP A 12 -0.046 -7.599 3.492 1.00 0.00 C ATOM 188 C ASP A 12 1.033 -7.264 2.444 1.00 0.00 C ATOM 189 O ASP A 12 1.390 -6.116 2.251 1.00 0.00 O ATOM 190 CB ASP A 12 0.454 -8.661 4.500 1.00 0.00 C ATOM 191 CG ASP A 12 1.696 -8.143 5.245 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.773 -8.280 4.685 1.00 0.00 O ATOM 193 OD2 ASP A 12 1.494 -7.637 6.336 1.00 0.00 O ATOM 0 H ASP A 12 -1.530 -9.074 3.117 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.292 -6.688 4.037 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.336 -8.896 5.214 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.695 -9.586 3.976 1.00 0.00 H new ATOM 198 N SER A 13 1.505 -8.302 1.802 1.00 0.00 N ATOM 199 CA SER A 13 2.554 -8.190 0.749 1.00 0.00 C ATOM 200 C SER A 13 2.133 -7.349 -0.475 1.00 0.00 C ATOM 201 O SER A 13 2.967 -7.033 -1.301 1.00 0.00 O ATOM 202 CB SER A 13 2.930 -9.613 0.296 1.00 0.00 C ATOM 203 OG SER A 13 1.700 -10.188 -0.126 1.00 0.00 O ATOM 0 H SER A 13 1.192 -9.258 1.973 1.00 0.00 H new ATOM 0 HA SER A 13 3.401 -7.664 1.189 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.658 -9.592 -0.515 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.377 -10.184 1.110 1.00 0.00 H new ATOM 0 HG SER A 13 1.856 -11.105 -0.435 1.00 0.00 H new ATOM 209 N ASP A 14 0.864 -7.014 -0.555 1.00 0.00 N ATOM 210 CA ASP A 14 0.336 -6.196 -1.700 1.00 0.00 C ATOM 211 C ASP A 14 1.191 -4.933 -1.910 1.00 0.00 C ATOM 212 O ASP A 14 1.560 -4.600 -3.019 1.00 0.00 O ATOM 213 CB ASP A 14 -1.118 -5.801 -1.387 1.00 0.00 C ATOM 214 CG ASP A 14 -1.788 -5.117 -2.592 1.00 0.00 C ATOM 215 OD1 ASP A 14 -1.497 -3.948 -2.788 1.00 0.00 O ATOM 216 OD2 ASP A 14 -2.556 -5.803 -3.246 1.00 0.00 O ATOM 0 H ASP A 14 0.161 -7.277 0.135 1.00 0.00 H new ATOM 0 HA ASP A 14 0.378 -6.785 -2.616 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.686 -6.689 -1.109 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.137 -5.129 -0.529 1.00 0.00 H new ATOM 221 N CYS A 15 1.465 -4.282 -0.810 1.00 0.00 N ATOM 222 CA CYS A 15 2.278 -3.035 -0.796 1.00 0.00 C ATOM 223 C CYS A 15 3.766 -3.374 -0.591 1.00 0.00 C ATOM 224 O CYS A 15 4.160 -4.518 -0.720 1.00 0.00 O ATOM 225 CB CYS A 15 1.712 -2.181 0.330 1.00 0.00 C ATOM 226 SG CYS A 15 -0.093 -2.126 0.460 1.00 0.00 S ATOM 0 H CYS A 15 1.145 -4.577 0.112 1.00 0.00 H new ATOM 0 HA CYS A 15 2.225 -2.492 -1.740 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.113 -2.550 1.274 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.078 -1.162 0.205 1.00 0.00 H new ATOM 231 N LEU A 16 4.545 -2.367 -0.279 1.00 0.00 N ATOM 232 CA LEU A 16 6.017 -2.558 -0.052 1.00 0.00 C ATOM 233 C LEU A 16 6.309 -3.636 1.009 1.00 0.00 C ATOM 234 O LEU A 16 5.619 -3.737 2.003 1.00 0.00 O ATOM 235 CB LEU A 16 6.633 -1.200 0.391 1.00 0.00 C ATOM 236 CG LEU A 16 7.765 -0.776 -0.589 1.00 0.00 C ATOM 237 CD1 LEU A 16 7.153 -0.262 -1.915 1.00 0.00 C ATOM 238 CD2 LEU A 16 8.598 0.355 0.050 1.00 0.00 C ATOM 0 H LEU A 16 4.221 -1.406 -0.170 1.00 0.00 H new ATOM 0 HA LEU A 16 6.465 -2.899 -0.985 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.859 -0.433 0.417 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.031 -1.286 1.402 1.00 0.00 H new ATOM 0 HG LEU A 16 8.399 -1.639 -0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.953 0.033 -2.595 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.560 -1.054 -2.373 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.514 0.598 -1.712 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.392 0.654 -0.635 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.954 1.210 0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.038 0.001 0.982 1.00 0.00 H new ATOM 250 N ALA A 17 7.335 -4.411 0.758 1.00 0.00 N ATOM 251 CA ALA A 17 7.740 -5.507 1.699 1.00 0.00 C ATOM 252 C ALA A 17 7.922 -4.992 3.139 1.00 0.00 C ATOM 253 O ALA A 17 8.882 -4.305 3.438 1.00 0.00 O ATOM 254 CB ALA A 17 9.052 -6.123 1.189 1.00 0.00 C ATOM 0 H ALA A 17 7.920 -4.331 -0.073 1.00 0.00 H new ATOM 0 HA ALA A 17 6.948 -6.256 1.726 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.364 -6.923 1.861 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.899 -6.528 0.189 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.825 -5.356 1.155 1.00 0.00 H new ATOM 260 N GLY A 18 6.981 -5.348 3.979 1.00 0.00 N ATOM 261 CA GLY A 18 7.012 -4.929 5.418 1.00 0.00 C ATOM 262 C GLY A 18 5.695 -4.262 5.842 1.00 0.00 C ATOM 263 O GLY A 18 5.390 -4.199 7.017 1.00 0.00 O ATOM 0 H GLY A 18 6.177 -5.922 3.724 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.198 -5.800 6.047 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.839 -4.237 5.578 1.00 0.00 H new ATOM 267 N CYS A 19 4.954 -3.785 4.872 1.00 0.00 N ATOM 268 CA CYS A 19 3.652 -3.110 5.129 1.00 0.00 C ATOM 269 C CYS A 19 2.516 -4.108 5.378 1.00 0.00 C ATOM 270 O CYS A 19 2.651 -5.294 5.145 1.00 0.00 O ATOM 271 CB CYS A 19 3.341 -2.245 3.915 1.00 0.00 C ATOM 272 SG CYS A 19 4.652 -1.138 3.340 1.00 0.00 S ATOM 0 H CYS A 19 5.209 -3.839 3.886 1.00 0.00 H new ATOM 0 HA CYS A 19 3.732 -2.508 6.034 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.067 -2.903 3.091 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.464 -1.641 4.145 1.00 0.00 H new ATOM 0 HG CYS A 19 5.589 -1.835 2.770 1.00 0.00 H new ATOM 277 N VAL A 20 1.429 -3.556 5.847 1.00 0.00 N ATOM 278 CA VAL A 20 0.197 -4.310 6.165 1.00 0.00 C ATOM 279 C VAL A 20 -0.976 -3.590 5.497 1.00 0.00 C ATOM 280 O VAL A 20 -0.873 -2.417 5.201 1.00 0.00 O ATOM 281 CB VAL A 20 -0.019 -4.357 7.707 1.00 0.00 C ATOM 282 CG1 VAL A 20 0.990 -5.328 8.367 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.146 -2.942 8.322 1.00 0.00 C ATOM 0 H VAL A 20 1.351 -2.556 6.030 1.00 0.00 H new ATOM 0 HA VAL A 20 0.275 -5.334 5.800 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.032 -4.713 7.896 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.824 -5.348 9.444 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.851 -6.329 7.960 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.006 -4.991 8.162 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.008 -2.993 9.400 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.150 -2.571 8.116 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.588 -2.266 7.882 1.00 0.00 H new ATOM 293 N CYS A 21 -2.048 -4.308 5.279 1.00 0.00 N ATOM 294 CA CYS A 21 -3.261 -3.716 4.635 1.00 0.00 C ATOM 295 C CYS A 21 -4.413 -3.702 5.657 1.00 0.00 C ATOM 296 O CYS A 21 -5.196 -4.629 5.733 1.00 0.00 O ATOM 297 CB CYS A 21 -3.595 -4.582 3.403 1.00 0.00 C ATOM 298 SG CYS A 21 -4.708 -3.884 2.160 1.00 0.00 S ATOM 0 H CYS A 21 -2.136 -5.294 5.524 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.095 -2.688 4.314 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.658 -4.837 2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.032 -5.515 3.758 1.00 0.00 H new ATOM 303 N GLY A 22 -4.478 -2.639 6.426 1.00 0.00 N ATOM 304 CA GLY A 22 -5.538 -2.482 7.462 1.00 0.00 C ATOM 305 C GLY A 22 -6.969 -2.499 6.883 1.00 0.00 C ATOM 306 O GLY A 22 -7.145 -2.508 5.682 1.00 0.00 O ATOM 0 H GLY A 22 -3.823 -1.859 6.373 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.441 -3.283 8.195 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.380 -1.543 7.993 1.00 0.00 H new ATOM 310 N PRO A 23 -7.963 -2.496 7.749 1.00 0.00 N ATOM 311 CA PRO A 23 -9.389 -2.616 7.331 1.00 0.00 C ATOM 312 C PRO A 23 -9.801 -1.574 6.274 1.00 0.00 C ATOM 313 O PRO A 23 -10.741 -1.783 5.531 1.00 0.00 O ATOM 314 CB PRO A 23 -10.210 -2.483 8.620 1.00 0.00 C ATOM 315 CG PRO A 23 -9.205 -2.404 9.806 1.00 0.00 C ATOM 316 CD PRO A 23 -7.781 -2.369 9.220 1.00 0.00 C ATOM 0 HA PRO A 23 -9.563 -3.573 6.838 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.835 -1.591 8.587 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.878 -3.336 8.739 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.392 -1.513 10.406 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.325 -3.264 10.465 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.273 -1.439 9.475 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.173 -3.183 9.614 1.00 0.00 H new ATOM 324 N ASN A 24 -9.075 -0.485 6.249 1.00 0.00 N ATOM 325 CA ASN A 24 -9.336 0.622 5.287 1.00 0.00 C ATOM 326 C ASN A 24 -9.224 0.190 3.811 1.00 0.00 C ATOM 327 O ASN A 24 -9.656 0.906 2.928 1.00 0.00 O ATOM 328 CB ASN A 24 -8.331 1.768 5.582 1.00 0.00 C ATOM 329 CG ASN A 24 -6.869 1.321 5.379 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.519 0.165 5.509 1.00 0.00 O ATOM 331 ND2 ASN A 24 -5.977 2.217 5.056 1.00 0.00 N ATOM 0 H ASN A 24 -8.289 -0.316 6.876 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.366 0.950 5.427 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.545 2.615 4.930 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.466 2.113 6.607 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.005 1.942 4.917 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.252 3.193 4.942 1.00 0.00 H new ATOM 338 N GLY A 25 -8.645 -0.968 3.591 1.00 0.00 N ATOM 339 CA GLY A 25 -8.468 -1.509 2.222 1.00 0.00 C ATOM 340 C GLY A 25 -7.280 -0.837 1.525 1.00 0.00 C ATOM 341 O GLY A 25 -7.072 -1.016 0.342 1.00 0.00 O ATOM 0 H GLY A 25 -8.281 -1.570 4.330 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.307 -2.586 2.269 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.376 -1.347 1.641 1.00 0.00 H new ATOM 345 N PHE A 26 -6.543 -0.083 2.303 1.00 0.00 N ATOM 346 CA PHE A 26 -5.347 0.655 1.819 1.00 0.00 C ATOM 347 C PHE A 26 -4.154 0.302 2.718 1.00 0.00 C ATOM 348 O PHE A 26 -4.330 -0.081 3.859 1.00 0.00 O ATOM 349 CB PHE A 26 -5.664 2.154 1.887 1.00 0.00 C ATOM 350 CG PHE A 26 -6.261 2.637 0.556 1.00 0.00 C ATOM 351 CD1 PHE A 26 -7.526 2.243 0.160 1.00 0.00 C ATOM 352 CD2 PHE A 26 -5.534 3.475 -0.266 1.00 0.00 C ATOM 353 CE1 PHE A 26 -8.053 2.681 -1.036 1.00 0.00 C ATOM 354 CE2 PHE A 26 -6.058 3.913 -1.462 1.00 0.00 C ATOM 355 CZ PHE A 26 -7.319 3.516 -1.849 1.00 0.00 C ATOM 0 H PHE A 26 -6.735 0.053 3.295 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.096 0.386 0.793 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.365 2.347 2.699 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.756 2.714 2.110 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.106 1.587 0.793 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.545 3.790 0.032 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -9.043 2.369 -1.336 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -5.480 4.568 -2.097 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.731 3.858 -2.787 1.00 0.00 H new ATOM 365 N CYS A 27 -2.971 0.444 2.171 1.00 0.00 N ATOM 366 CA CYS A 27 -1.734 0.133 2.942 1.00 0.00 C ATOM 367 C CYS A 27 -1.639 1.015 4.187 1.00 0.00 C ATOM 368 O CYS A 27 -2.076 2.150 4.200 1.00 0.00 O ATOM 369 CB CYS A 27 -0.512 0.371 2.066 1.00 0.00 C ATOM 370 SG CYS A 27 -0.565 -0.166 0.340 1.00 0.00 S ATOM 0 H CYS A 27 -2.812 0.765 1.216 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.773 -0.912 3.251 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.303 1.441 2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.336 -0.123 2.540 1.00 0.00 H new ATOM 375 N GLY A 28 -1.057 0.427 5.190 1.00 0.00 N ATOM 376 CA GLY A 28 -0.862 1.101 6.507 1.00 0.00 C ATOM 377 C GLY A 28 -2.033 0.736 7.442 1.00 0.00 C ATOM 378 O GLY A 28 -2.765 -0.177 7.086 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.124 1.398 8.462 1.00 0.00 O ATOM 0 H GLY A 28 -0.695 -0.526 5.153 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.084 0.791 6.951 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.812 2.181 6.372 1.00 0.00 H new