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=-0.0587) USER MOD Single : A 11 GLN : amide:sc= -1.37 X(o=-1.4,f=-1.5) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0153 USER MOD Single : A 19 CYS SG : rot 69:sc= 0.608 USER MOD Single : A 24 ASN : amide:sc= 0.481 K(o=0.48,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 96 N MET A 7 -1.707 4.456 -1.106 1.00 0.00 N ATOM 97 CA MET A 7 -1.877 3.421 -0.045 1.00 0.00 C ATOM 98 C MET A 7 -3.034 2.473 -0.389 1.00 0.00 C ATOM 99 O MET A 7 -3.892 2.234 0.431 1.00 0.00 O ATOM 100 CB MET A 7 -2.137 4.155 1.294 1.00 0.00 C ATOM 101 CG MET A 7 -0.853 4.860 1.758 1.00 0.00 C ATOM 102 SD MET A 7 -0.887 5.643 3.391 1.00 0.00 S ATOM 103 CE MET A 7 0.479 6.807 3.150 1.00 0.00 C ATOM 0 HA MET A 7 -0.978 2.809 0.034 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.939 4.883 1.171 1.00 0.00 H new ATOM 0 HB3 MET A 7 -2.466 3.444 2.051 1.00 0.00 H new ATOM 0 HG2 MET A 7 -0.044 4.130 1.750 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.601 5.623 1.022 1.00 0.00 H new ATOM 0 HE1 MET A 7 0.621 7.394 4.057 1.00 0.00 H new ATOM 0 HE2 MET A 7 1.392 6.255 2.928 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.247 7.474 2.320 1.00 0.00 H new ATOM 113 N ARG A 8 -3.031 1.958 -1.593 1.00 0.00 N ATOM 114 CA ARG A 8 -4.116 1.018 -2.030 1.00 0.00 C ATOM 115 C ARG A 8 -3.528 -0.400 -2.067 1.00 0.00 C ATOM 116 O ARG A 8 -2.502 -0.618 -2.683 1.00 0.00 O ATOM 117 CB ARG A 8 -4.606 1.449 -3.426 1.00 0.00 C ATOM 118 CG ARG A 8 -5.842 0.605 -3.846 1.00 0.00 C ATOM 119 CD ARG A 8 -6.913 1.510 -4.484 1.00 0.00 C ATOM 120 NE ARG A 8 -6.340 2.142 -5.712 1.00 0.00 N ATOM 121 CZ ARG A 8 -7.076 2.285 -6.782 1.00 0.00 C ATOM 122 NH1 ARG A 8 -8.145 3.029 -6.724 1.00 0.00 N ATOM 123 NH2 ARG A 8 -6.715 1.677 -7.878 1.00 0.00 N ATOM 0 H ARG A 8 -2.320 2.148 -2.299 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.963 1.037 -1.344 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.865 2.508 -3.417 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.806 1.323 -4.155 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.540 -0.168 -4.553 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.257 0.096 -2.976 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.798 0.926 -4.738 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.229 2.277 -3.777 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.372 2.462 -5.714 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.398 3.491 -5.851 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.728 3.149 -7.552 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.872 1.103 -7.889 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.276 1.776 -8.724 1.00 0.00 H new ATOM 137 N CYS A 9 -4.194 -1.315 -1.408 1.00 0.00 N ATOM 138 CA CYS A 9 -3.730 -2.739 -1.358 1.00 0.00 C ATOM 139 C CYS A 9 -4.794 -3.692 -1.928 1.00 0.00 C ATOM 140 O CYS A 9 -5.688 -3.292 -2.649 1.00 0.00 O ATOM 141 CB CYS A 9 -3.420 -3.089 0.119 1.00 0.00 C ATOM 142 SG CYS A 9 -4.690 -3.953 1.080 1.00 0.00 S ATOM 0 H CYS A 9 -5.055 -1.133 -0.893 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.836 -2.856 -1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.518 -3.701 0.134 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.184 -2.160 0.639 1.00 0.00 H new ATOM 147 N LYS A 10 -4.632 -4.936 -1.564 1.00 0.00 N ATOM 148 CA LYS A 10 -5.526 -6.042 -1.977 1.00 0.00 C ATOM 149 C LYS A 10 -5.470 -7.131 -0.888 1.00 0.00 C ATOM 150 O LYS A 10 -6.400 -7.891 -0.709 1.00 0.00 O ATOM 151 CB LYS A 10 -5.043 -6.586 -3.350 1.00 0.00 C ATOM 152 CG LYS A 10 -6.240 -6.786 -4.303 1.00 0.00 C ATOM 153 CD LYS A 10 -6.772 -5.410 -4.778 1.00 0.00 C ATOM 154 CE LYS A 10 -7.581 -5.579 -6.076 1.00 0.00 C ATOM 155 NZ LYS A 10 -6.656 -5.745 -7.233 1.00 0.00 N ATOM 0 H LYS A 10 -3.867 -5.239 -0.961 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.557 -5.706 -2.087 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.330 -5.891 -3.793 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.520 -7.532 -3.210 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.936 -7.384 -5.162 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.032 -7.336 -3.795 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.398 -4.966 -4.004 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.939 -4.727 -4.945 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.236 -6.446 -5.996 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.220 -4.710 -6.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.188 -5.638 -8.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.910 -5.022 -7.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.225 -6.691 -7.200 1.00 0.00 H new ATOM 169 N GLN A 11 -4.355 -7.148 -0.201 1.00 0.00 N ATOM 170 CA GLN A 11 -4.069 -8.114 0.910 1.00 0.00 C ATOM 171 C GLN A 11 -3.114 -7.391 1.881 1.00 0.00 C ATOM 172 O GLN A 11 -2.635 -6.317 1.572 1.00 0.00 O ATOM 173 CB GLN A 11 -3.374 -9.390 0.359 1.00 0.00 C ATOM 174 CG GLN A 11 -4.367 -10.279 -0.435 1.00 0.00 C ATOM 175 CD GLN A 11 -4.371 -9.918 -1.931 1.00 0.00 C ATOM 176 OE1 GLN A 11 -5.411 -9.801 -2.548 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.241 -9.735 -2.558 1.00 0.00 N ATOM 0 H GLN A 11 -3.590 -6.496 -0.375 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.992 -8.422 1.401 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.544 -9.104 -0.287 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.952 -9.962 1.186 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.096 -11.328 -0.313 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.371 -10.159 -0.028 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.358 -9.829 -2.056 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.241 -9.498 -3.550 1.00 0.00 H new ATOM 186 N ASP A 12 -2.858 -7.985 3.022 1.00 0.00 N ATOM 187 CA ASP A 12 -1.946 -7.358 4.026 1.00 0.00 C ATOM 188 C ASP A 12 -0.608 -6.911 3.397 1.00 0.00 C ATOM 189 O ASP A 12 -0.386 -5.736 3.176 1.00 0.00 O ATOM 190 CB ASP A 12 -1.693 -8.377 5.161 1.00 0.00 C ATOM 191 CG ASP A 12 -0.715 -7.760 6.176 1.00 0.00 C ATOM 192 OD1 ASP A 12 -1.169 -6.868 6.872 1.00 0.00 O ATOM 193 OD2 ASP A 12 0.420 -8.208 6.193 1.00 0.00 O ATOM 0 H ASP A 12 -3.246 -8.886 3.301 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.423 -6.460 4.419 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.631 -8.636 5.651 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.281 -9.300 4.754 1.00 0.00 H new ATOM 198 N SER A 13 0.242 -7.870 3.126 1.00 0.00 N ATOM 199 CA SER A 13 1.570 -7.603 2.518 1.00 0.00 C ATOM 200 C SER A 13 1.490 -7.355 0.994 1.00 0.00 C ATOM 201 O SER A 13 2.483 -7.446 0.297 1.00 0.00 O ATOM 202 CB SER A 13 2.476 -8.811 2.828 1.00 0.00 C ATOM 203 OG SER A 13 1.811 -9.917 2.232 1.00 0.00 O ATOM 0 H SER A 13 0.058 -8.856 3.309 1.00 0.00 H new ATOM 0 HA SER A 13 1.979 -6.687 2.946 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.474 -8.676 2.411 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.596 -8.952 3.902 1.00 0.00 H new ATOM 0 HG SER A 13 2.331 -10.733 2.385 1.00 0.00 H new ATOM 209 N ASP A 14 0.304 -7.047 0.527 1.00 0.00 N ATOM 210 CA ASP A 14 0.065 -6.779 -0.929 1.00 0.00 C ATOM 211 C ASP A 14 0.956 -5.659 -1.476 1.00 0.00 C ATOM 212 O ASP A 14 1.404 -5.706 -2.604 1.00 0.00 O ATOM 213 CB ASP A 14 -1.396 -6.404 -1.092 1.00 0.00 C ATOM 214 CG ASP A 14 -1.767 -6.201 -2.566 1.00 0.00 C ATOM 215 OD1 ASP A 14 -1.898 -7.212 -3.234 1.00 0.00 O ATOM 216 OD2 ASP A 14 -1.899 -5.046 -2.938 1.00 0.00 O ATOM 0 H ASP A 14 -0.530 -6.968 1.109 1.00 0.00 H new ATOM 0 HA ASP A 14 0.314 -7.675 -1.497 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.023 -7.186 -0.663 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.602 -5.490 -0.535 1.00 0.00 H new ATOM 221 N CYS A 15 1.176 -4.685 -0.633 1.00 0.00 N ATOM 222 CA CYS A 15 2.017 -3.511 -0.998 1.00 0.00 C ATOM 223 C CYS A 15 3.510 -3.884 -0.892 1.00 0.00 C ATOM 224 O CYS A 15 3.846 -5.046 -0.753 1.00 0.00 O ATOM 225 CB CYS A 15 1.619 -2.387 -0.036 1.00 0.00 C ATOM 226 SG CYS A 15 -0.085 -2.437 0.581 1.00 0.00 S ATOM 0 H CYS A 15 0.799 -4.655 0.314 1.00 0.00 H new ATOM 0 HA CYS A 15 1.860 -3.187 -2.027 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.295 -2.411 0.819 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.775 -1.433 -0.539 1.00 0.00 H new ATOM 231 N LEU A 16 4.360 -2.890 -0.962 1.00 0.00 N ATOM 232 CA LEU A 16 5.838 -3.129 -0.874 1.00 0.00 C ATOM 233 C LEU A 16 6.264 -3.814 0.430 1.00 0.00 C ATOM 234 O LEU A 16 5.679 -3.599 1.473 1.00 0.00 O ATOM 235 CB LEU A 16 6.565 -1.778 -1.003 1.00 0.00 C ATOM 236 CG LEU A 16 6.576 -1.339 -2.498 1.00 0.00 C ATOM 237 CD1 LEU A 16 5.660 -0.112 -2.689 1.00 0.00 C ATOM 238 CD2 LEU A 16 8.017 -0.991 -2.927 1.00 0.00 C ATOM 0 H LEU A 16 4.092 -1.913 -1.078 1.00 0.00 H new ATOM 0 HA LEU A 16 6.108 -3.805 -1.685 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.066 -1.024 -0.394 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.586 -1.864 -0.630 1.00 0.00 H new ATOM 0 HG LEU A 16 6.207 -2.158 -3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.671 0.191 -3.736 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.642 -0.369 -2.396 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.019 0.710 -2.070 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.021 -0.684 -3.973 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.394 -0.176 -2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.655 -1.866 -2.803 1.00 0.00 H new ATOM 250 N ALA A 17 7.290 -4.623 0.312 1.00 0.00 N ATOM 251 CA ALA A 17 7.847 -5.380 1.479 1.00 0.00 C ATOM 252 C ALA A 17 8.068 -4.461 2.689 1.00 0.00 C ATOM 253 O ALA A 17 9.004 -3.688 2.721 1.00 0.00 O ATOM 254 CB ALA A 17 9.179 -6.018 1.053 1.00 0.00 C ATOM 0 H ALA A 17 7.777 -4.794 -0.568 1.00 0.00 H new ATOM 0 HA ALA A 17 7.134 -6.149 1.778 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.600 -6.574 1.890 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.007 -6.696 0.217 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.876 -5.237 0.749 1.00 0.00 H new ATOM 260 N GLY A 18 7.183 -4.578 3.648 1.00 0.00 N ATOM 261 CA GLY A 18 7.264 -3.748 4.889 1.00 0.00 C ATOM 262 C GLY A 18 5.871 -3.258 5.292 1.00 0.00 C ATOM 263 O GLY A 18 5.598 -3.075 6.463 1.00 0.00 O ATOM 0 H GLY A 18 6.395 -5.225 3.622 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.699 -4.334 5.699 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.923 -2.896 4.722 1.00 0.00 H new ATOM 267 N CYS A 19 5.027 -3.061 4.308 1.00 0.00 N ATOM 268 CA CYS A 19 3.644 -2.584 4.557 1.00 0.00 C ATOM 269 C CYS A 19 2.692 -3.722 4.938 1.00 0.00 C ATOM 270 O CYS A 19 2.917 -4.881 4.644 1.00 0.00 O ATOM 271 CB CYS A 19 3.122 -1.907 3.295 1.00 0.00 C ATOM 272 SG CYS A 19 4.273 -0.958 2.270 1.00 0.00 S ATOM 0 H CYS A 19 5.250 -3.216 3.325 1.00 0.00 H new ATOM 0 HA CYS A 19 3.680 -1.888 5.395 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.680 -2.680 2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.315 -1.237 3.591 1.00 0.00 H new ATOM 0 HG CYS A 19 5.117 -1.767 1.702 1.00 0.00 H new ATOM 277 N VAL A 20 1.649 -3.303 5.594 1.00 0.00 N ATOM 278 CA VAL A 20 0.566 -4.182 6.076 1.00 0.00 C ATOM 279 C VAL A 20 -0.719 -3.452 5.669 1.00 0.00 C ATOM 280 O VAL A 20 -0.669 -2.263 5.421 1.00 0.00 O ATOM 281 CB VAL A 20 0.661 -4.340 7.618 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.842 -5.274 7.954 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.875 -2.971 8.313 1.00 0.00 C ATOM 0 H VAL A 20 1.503 -2.321 5.826 1.00 0.00 H new ATOM 0 HA VAL A 20 0.611 -5.189 5.660 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.276 -4.762 7.981 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.917 -5.391 9.035 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.678 -6.248 7.494 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.767 -4.843 7.571 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.937 -3.116 9.391 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.800 -2.521 7.953 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.038 -2.312 8.083 1.00 0.00 H new ATOM 293 N CYS A 21 -1.823 -4.149 5.602 1.00 0.00 N ATOM 294 CA CYS A 21 -3.104 -3.483 5.209 1.00 0.00 C ATOM 295 C CYS A 21 -4.191 -3.615 6.276 1.00 0.00 C ATOM 296 O CYS A 21 -4.340 -4.647 6.901 1.00 0.00 O ATOM 297 CB CYS A 21 -3.592 -4.102 3.904 1.00 0.00 C ATOM 298 SG CYS A 21 -4.667 -3.059 2.889 1.00 0.00 S ATOM 0 H CYS A 21 -1.895 -5.147 5.801 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.905 -2.418 5.090 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.722 -4.381 3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.127 -5.022 4.138 1.00 0.00 H new ATOM 303 N GLY A 22 -4.915 -2.534 6.434 1.00 0.00 N ATOM 304 CA GLY A 22 -6.018 -2.466 7.419 1.00 0.00 C ATOM 305 C GLY A 22 -7.318 -3.011 6.798 1.00 0.00 C ATOM 306 O GLY A 22 -7.341 -3.308 5.619 1.00 0.00 O ATOM 0 H GLY A 22 -4.776 -1.676 5.901 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.760 -3.044 8.306 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.164 -1.435 7.742 1.00 0.00 H new ATOM 310 N PRO A 23 -8.371 -3.127 7.581 1.00 0.00 N ATOM 311 CA PRO A 23 -9.706 -3.539 7.058 1.00 0.00 C ATOM 312 C PRO A 23 -10.125 -2.646 5.873 1.00 0.00 C ATOM 313 O PRO A 23 -10.827 -3.067 4.975 1.00 0.00 O ATOM 314 CB PRO A 23 -10.670 -3.430 8.249 1.00 0.00 C ATOM 315 CG PRO A 23 -9.814 -3.068 9.502 1.00 0.00 C ATOM 316 CD PRO A 23 -8.354 -2.863 9.043 1.00 0.00 C ATOM 0 HA PRO A 23 -9.701 -4.556 6.666 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -11.425 -2.666 8.065 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.199 -4.370 8.403 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -10.195 -2.163 9.975 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.871 -3.864 10.245 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.011 -1.851 9.258 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.678 -3.545 9.560 1.00 0.00 H new ATOM 324 N ASN A 24 -9.655 -1.428 5.942 1.00 0.00 N ATOM 325 CA ASN A 24 -9.918 -0.382 4.916 1.00 0.00 C ATOM 326 C ASN A 24 -9.391 -0.732 3.504 1.00 0.00 C ATOM 327 O ASN A 24 -9.699 -0.037 2.555 1.00 0.00 O ATOM 328 CB ASN A 24 -9.271 0.936 5.411 1.00 0.00 C ATOM 329 CG ASN A 24 -7.847 0.665 5.932 1.00 0.00 C ATOM 330 OD1 ASN A 24 -7.065 -0.014 5.301 1.00 0.00 O ATOM 331 ND2 ASN A 24 -7.477 1.172 7.073 1.00 0.00 N ATOM 0 H ASN A 24 -9.069 -1.103 6.711 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.999 -0.292 4.805 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.237 1.661 4.598 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.879 1.373 6.203 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.537 0.997 7.428 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.127 1.745 7.611 1.00 0.00 H new ATOM 338 N GLY A 25 -8.618 -1.788 3.397 1.00 0.00 N ATOM 339 CA GLY A 25 -8.051 -2.218 2.090 1.00 0.00 C ATOM 340 C GLY A 25 -6.957 -1.258 1.596 1.00 0.00 C ATOM 341 O GLY A 25 -6.601 -1.249 0.433 1.00 0.00 O ATOM 0 H GLY A 25 -8.354 -2.380 4.184 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.637 -3.222 2.187 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.848 -2.272 1.349 1.00 0.00 H new ATOM 345 N PHE A 26 -6.454 -0.474 2.515 1.00 0.00 N ATOM 346 CA PHE A 26 -5.385 0.523 2.223 1.00 0.00 C ATOM 347 C PHE A 26 -4.119 0.175 3.017 1.00 0.00 C ATOM 348 O PHE A 26 -4.208 -0.290 4.139 1.00 0.00 O ATOM 349 CB PHE A 26 -5.901 1.932 2.615 1.00 0.00 C ATOM 350 CG PHE A 26 -6.564 2.642 1.415 1.00 0.00 C ATOM 351 CD1 PHE A 26 -7.589 2.053 0.695 1.00 0.00 C ATOM 352 CD2 PHE A 26 -6.121 3.899 1.034 1.00 0.00 C ATOM 353 CE1 PHE A 26 -8.158 2.706 -0.379 1.00 0.00 C ATOM 354 CE2 PHE A 26 -6.688 4.551 -0.040 1.00 0.00 C ATOM 355 CZ PHE A 26 -7.706 3.955 -0.749 1.00 0.00 C ATOM 0 H PHE A 26 -6.753 -0.487 3.490 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.138 0.509 1.161 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.619 1.845 3.430 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.072 2.535 2.984 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -7.947 1.074 0.976 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.322 4.373 1.585 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -8.959 2.238 -0.931 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.333 5.530 -0.325 1.00 0.00 H new ATOM 0 HZ PHE A 26 -8.149 4.464 -1.592 1.00 0.00 H new ATOM 365 N CYS A 27 -2.985 0.412 2.403 1.00 0.00 N ATOM 366 CA CYS A 27 -1.681 0.123 3.056 1.00 0.00 C ATOM 367 C CYS A 27 -1.331 1.139 4.150 1.00 0.00 C ATOM 368 O CYS A 27 -1.657 2.308 4.075 1.00 0.00 O ATOM 369 CB CYS A 27 -0.564 0.147 2.017 1.00 0.00 C ATOM 370 SG CYS A 27 -0.840 -0.574 0.381 1.00 0.00 S ATOM 0 H CYS A 27 -2.913 0.800 1.462 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.775 -0.861 3.515 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.280 1.189 1.869 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.297 -0.359 2.454 1.00 0.00 H new ATOM 375 N GLY A 28 -0.665 0.609 5.133 1.00 0.00 N ATOM 376 CA GLY A 28 -0.198 1.383 6.320 1.00 0.00 C ATOM 377 C GLY A 28 1.075 0.730 6.899 1.00 0.00 C ATOM 378 O GLY A 28 1.680 1.386 7.732 1.00 0.00 O ATOM 379 OXT GLY A 28 1.375 -0.380 6.484 1.00 0.00 O ATOM 0 H GLY A 28 -0.412 -0.379 5.165 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.008 2.415 6.035 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.981 1.412 7.078 1.00 0.00 H new