USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.014 X(o=-0.014,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0183 USER MOD Single : A 19 CYS SG : rot 58:sc= -0.216 USER MOD Single : A 24 ASN : amide:sc= 0.226 K(o=0.23,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 96 N MET A 7 -2.248 4.083 -0.278 1.00 0.00 N ATOM 97 CA MET A 7 -2.276 3.273 -1.535 1.00 0.00 C ATOM 98 C MET A 7 -3.192 2.071 -1.272 1.00 0.00 C ATOM 99 O MET A 7 -3.140 1.495 -0.203 1.00 0.00 O ATOM 100 CB MET A 7 -0.846 2.801 -1.865 1.00 0.00 C ATOM 101 CG MET A 7 -0.027 3.978 -2.422 1.00 0.00 C ATOM 102 SD MET A 7 1.576 3.591 -3.170 1.00 0.00 S ATOM 103 CE MET A 7 1.003 3.245 -4.853 1.00 0.00 C ATOM 0 HA MET A 7 -2.646 3.854 -2.380 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.368 2.404 -0.969 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.879 1.991 -2.594 1.00 0.00 H new ATOM 0 HG2 MET A 7 -0.634 4.488 -3.170 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.141 4.686 -1.611 1.00 0.00 H new ATOM 0 HE1 MET A 7 1.855 2.982 -5.481 1.00 0.00 H new ATOM 0 HE2 MET A 7 0.297 2.415 -4.833 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.512 4.129 -5.259 1.00 0.00 H new ATOM 113 N ARG A 8 -3.996 1.727 -2.247 1.00 0.00 N ATOM 114 CA ARG A 8 -4.935 0.570 -2.092 1.00 0.00 C ATOM 115 C ARG A 8 -4.201 -0.774 -1.971 1.00 0.00 C ATOM 116 O ARG A 8 -3.290 -1.067 -2.723 1.00 0.00 O ATOM 117 CB ARG A 8 -5.887 0.535 -3.313 1.00 0.00 C ATOM 118 CG ARG A 8 -6.975 -0.566 -3.129 1.00 0.00 C ATOM 119 CD ARG A 8 -6.869 -1.602 -4.263 1.00 0.00 C ATOM 120 NE ARG A 8 -5.687 -2.483 -4.005 1.00 0.00 N ATOM 121 CZ ARG A 8 -5.186 -3.219 -4.962 1.00 0.00 C ATOM 122 NH1 ARG A 8 -5.957 -3.614 -5.940 1.00 0.00 N ATOM 123 NH2 ARG A 8 -3.924 -3.542 -4.912 1.00 0.00 N ATOM 0 H ARG A 8 -4.044 2.200 -3.149 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.493 0.713 -1.166 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.363 1.507 -3.437 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.316 0.341 -4.221 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.849 -1.056 -2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.967 -0.113 -3.130 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.780 -2.199 -4.315 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.762 -1.099 -5.224 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.269 -2.509 -3.075 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.942 -3.348 -5.953 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.574 -4.189 -6.691 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.346 -3.221 -4.135 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.515 -4.116 -5.649 1.00 0.00 H new ATOM 137 N CYS A 9 -4.647 -1.538 -1.008 1.00 0.00 N ATOM 138 CA CYS A 9 -4.069 -2.887 -0.727 1.00 0.00 C ATOM 139 C CYS A 9 -5.068 -3.975 -1.149 1.00 0.00 C ATOM 140 O CYS A 9 -6.164 -3.697 -1.597 1.00 0.00 O ATOM 141 CB CYS A 9 -3.777 -3.019 0.777 1.00 0.00 C ATOM 142 SG CYS A 9 -5.174 -2.889 1.922 1.00 0.00 S ATOM 0 H CYS A 9 -5.411 -1.274 -0.386 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.143 -3.006 -1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.297 -3.984 0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.051 -2.252 1.046 1.00 0.00 H new ATOM 147 N LYS A 10 -4.632 -5.192 -0.981 1.00 0.00 N ATOM 148 CA LYS A 10 -5.430 -6.394 -1.320 1.00 0.00 C ATOM 149 C LYS A 10 -5.019 -7.527 -0.368 1.00 0.00 C ATOM 150 O LYS A 10 -5.789 -8.423 -0.084 1.00 0.00 O ATOM 151 CB LYS A 10 -5.150 -6.776 -2.792 1.00 0.00 C ATOM 152 CG LYS A 10 -6.213 -7.766 -3.318 1.00 0.00 C ATOM 153 CD LYS A 10 -7.559 -7.037 -3.582 1.00 0.00 C ATOM 154 CE LYS A 10 -8.716 -7.874 -3.003 1.00 0.00 C ATOM 155 NZ LYS A 10 -10.015 -7.193 -3.264 1.00 0.00 N ATOM 0 H LYS A 10 -3.709 -5.406 -0.604 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.498 -6.206 -1.208 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.146 -5.878 -3.410 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.159 -7.223 -2.873 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.860 -8.232 -4.238 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.363 -8.566 -2.593 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.546 -6.048 -3.124 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.702 -6.890 -4.653 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.719 -8.867 -3.453 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.576 -8.011 -1.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.791 -7.763 -2.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.012 -6.255 -2.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.150 -7.085 -4.289 1.00 0.00 H new ATOM 169 N GLN A 11 -3.797 -7.423 0.089 1.00 0.00 N ATOM 170 CA GLN A 11 -3.188 -8.414 1.029 1.00 0.00 C ATOM 171 C GLN A 11 -2.081 -7.675 1.797 1.00 0.00 C ATOM 172 O GLN A 11 -1.698 -6.582 1.427 1.00 0.00 O ATOM 173 CB GLN A 11 -2.579 -9.597 0.226 1.00 0.00 C ATOM 174 CG GLN A 11 -3.628 -10.707 0.019 1.00 0.00 C ATOM 175 CD GLN A 11 -2.966 -11.918 -0.652 1.00 0.00 C ATOM 176 OE1 GLN A 11 -3.326 -12.313 -1.743 1.00 0.00 O ATOM 177 NE2 GLN A 11 -1.995 -12.535 -0.037 1.00 0.00 N ATOM 0 H GLN A 11 -3.171 -6.658 -0.163 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.934 -8.819 1.712 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.221 -9.242 -0.741 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.716 -9.999 0.757 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.058 -10.999 0.977 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.447 -10.338 -0.599 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.685 -12.212 0.879 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.546 -13.341 -0.473 1.00 0.00 H new ATOM 186 N ASP A 12 -1.594 -8.284 2.847 1.00 0.00 N ATOM 187 CA ASP A 12 -0.514 -7.657 3.663 1.00 0.00 C ATOM 188 C ASP A 12 0.676 -7.275 2.759 1.00 0.00 C ATOM 189 O ASP A 12 0.956 -6.109 2.550 1.00 0.00 O ATOM 190 CB ASP A 12 -0.101 -8.677 4.743 1.00 0.00 C ATOM 191 CG ASP A 12 0.741 -7.992 5.832 1.00 0.00 C ATOM 192 OD1 ASP A 12 1.885 -7.692 5.534 1.00 0.00 O ATOM 193 OD2 ASP A 12 0.189 -7.809 6.904 1.00 0.00 O ATOM 0 H ASP A 12 -1.903 -9.199 3.177 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.861 -6.740 4.139 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.989 -9.124 5.189 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.470 -9.487 4.288 1.00 0.00 H new ATOM 198 N SER A 13 1.327 -8.290 2.250 1.00 0.00 N ATOM 199 CA SER A 13 2.501 -8.114 1.354 1.00 0.00 C ATOM 200 C SER A 13 2.139 -7.488 -0.011 1.00 0.00 C ATOM 201 O SER A 13 3.015 -7.237 -0.816 1.00 0.00 O ATOM 202 CB SER A 13 3.154 -9.494 1.145 1.00 0.00 C ATOM 203 OG SER A 13 2.098 -10.330 0.686 1.00 0.00 O ATOM 0 H SER A 13 1.081 -9.264 2.427 1.00 0.00 H new ATOM 0 HA SER A 13 3.189 -7.416 1.832 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.963 -9.443 0.416 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.584 -9.873 2.072 1.00 0.00 H new ATOM 0 HG SER A 13 2.442 -11.234 0.528 1.00 0.00 H new ATOM 209 N ASP A 14 0.864 -7.256 -0.230 1.00 0.00 N ATOM 210 CA ASP A 14 0.377 -6.651 -1.514 1.00 0.00 C ATOM 211 C ASP A 14 1.120 -5.353 -1.860 1.00 0.00 C ATOM 212 O ASP A 14 1.419 -5.096 -3.010 1.00 0.00 O ATOM 213 CB ASP A 14 -1.123 -6.364 -1.372 1.00 0.00 C ATOM 214 CG ASP A 14 -1.758 -5.952 -2.709 1.00 0.00 C ATOM 215 OD1 ASP A 14 -1.719 -6.774 -3.610 1.00 0.00 O ATOM 216 OD2 ASP A 14 -2.255 -4.841 -2.764 1.00 0.00 O ATOM 0 H ASP A 14 0.125 -7.465 0.442 1.00 0.00 H new ATOM 0 HA ASP A 14 0.567 -7.356 -2.323 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.627 -7.251 -0.989 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.273 -5.571 -0.640 1.00 0.00 H new ATOM 221 N CYS A 15 1.385 -4.587 -0.834 1.00 0.00 N ATOM 222 CA CYS A 15 2.096 -3.292 -0.979 1.00 0.00 C ATOM 223 C CYS A 15 3.598 -3.448 -0.679 1.00 0.00 C ATOM 224 O CYS A 15 4.111 -4.551 -0.646 1.00 0.00 O ATOM 225 CB CYS A 15 1.402 -2.341 -0.019 1.00 0.00 C ATOM 226 SG CYS A 15 -0.407 -2.336 -0.082 1.00 0.00 S ATOM 0 H CYS A 15 1.128 -4.817 0.126 1.00 0.00 H new ATOM 0 HA CYS A 15 2.052 -2.909 -1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.710 -2.591 0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.756 -1.330 -0.220 1.00 0.00 H new ATOM 231 N LEU A 16 4.250 -2.329 -0.472 1.00 0.00 N ATOM 232 CA LEU A 16 5.720 -2.305 -0.168 1.00 0.00 C ATOM 233 C LEU A 16 6.081 -3.276 0.967 1.00 0.00 C ATOM 234 O LEU A 16 5.342 -3.423 1.920 1.00 0.00 O ATOM 235 CB LEU A 16 6.121 -0.851 0.227 1.00 0.00 C ATOM 236 CG LEU A 16 7.145 -0.225 -0.765 1.00 0.00 C ATOM 237 CD1 LEU A 16 8.456 -1.046 -0.800 1.00 0.00 C ATOM 238 CD2 LEU A 16 6.541 -0.118 -2.186 1.00 0.00 C ATOM 0 H LEU A 16 3.815 -1.407 -0.502 1.00 0.00 H new ATOM 0 HA LEU A 16 6.267 -2.625 -1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.227 -0.228 0.263 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.547 -0.855 1.230 1.00 0.00 H new ATOM 0 HG LEU A 16 7.378 0.779 -0.412 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.154 -0.587 -1.500 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.900 -1.065 0.195 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.239 -2.065 -1.119 1.00 0.00 H new ATOM 0 HD21 LEU A 16 7.275 0.322 -2.861 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.271 -1.112 -2.542 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.652 0.511 -2.157 1.00 0.00 H new ATOM 250 N ALA A 17 7.217 -3.911 0.832 1.00 0.00 N ATOM 251 CA ALA A 17 7.682 -4.885 1.868 1.00 0.00 C ATOM 252 C ALA A 17 7.689 -4.264 3.277 1.00 0.00 C ATOM 253 O ALA A 17 8.459 -3.366 3.559 1.00 0.00 O ATOM 254 CB ALA A 17 9.093 -5.354 1.489 1.00 0.00 C ATOM 0 H ALA A 17 7.850 -3.796 0.040 1.00 0.00 H new ATOM 0 HA ALA A 17 6.992 -5.728 1.895 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.452 -6.066 2.232 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.066 -5.833 0.510 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.765 -4.496 1.455 1.00 0.00 H new ATOM 260 N GLY A 18 6.813 -4.777 4.108 1.00 0.00 N ATOM 261 CA GLY A 18 6.686 -4.290 5.518 1.00 0.00 C ATOM 262 C GLY A 18 5.291 -3.723 5.811 1.00 0.00 C ATOM 263 O GLY A 18 4.892 -3.650 6.957 1.00 0.00 O ATOM 0 H GLY A 18 6.168 -5.528 3.862 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.894 -5.111 6.204 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.436 -3.521 5.704 1.00 0.00 H new ATOM 267 N CYS A 19 4.586 -3.332 4.775 1.00 0.00 N ATOM 268 CA CYS A 19 3.217 -2.762 4.931 1.00 0.00 C ATOM 269 C CYS A 19 2.178 -3.874 5.124 1.00 0.00 C ATOM 270 O CYS A 19 2.442 -5.024 4.832 1.00 0.00 O ATOM 271 CB CYS A 19 2.903 -1.944 3.675 1.00 0.00 C ATOM 272 SG CYS A 19 4.209 -0.934 2.929 1.00 0.00 S ATOM 0 H CYS A 19 4.912 -3.387 3.810 1.00 0.00 H new ATOM 0 HA CYS A 19 3.177 -2.127 5.816 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.548 -2.637 2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.072 -1.281 3.915 1.00 0.00 H new ATOM 0 HG CYS A 19 5.219 -1.691 2.619 1.00 0.00 H new ATOM 277 N VAL A 20 1.026 -3.481 5.611 1.00 0.00 N ATOM 278 CA VAL A 20 -0.089 -4.420 5.861 1.00 0.00 C ATOM 279 C VAL A 20 -1.404 -3.827 5.338 1.00 0.00 C ATOM 280 O VAL A 20 -1.544 -2.624 5.242 1.00 0.00 O ATOM 281 CB VAL A 20 -0.202 -4.707 7.393 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.190 -5.025 8.002 1.00 0.00 C ATOM 283 CG2 VAL A 20 -0.815 -3.503 8.148 1.00 0.00 C ATOM 0 H VAL A 20 0.816 -2.512 5.850 1.00 0.00 H new ATOM 0 HA VAL A 20 0.107 -5.355 5.336 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.856 -5.571 7.507 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.084 -5.221 9.069 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.610 -5.903 7.512 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.855 -4.174 7.854 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.880 -3.735 9.211 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.185 -2.625 8.006 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.813 -3.300 7.759 1.00 0.00 H new ATOM 293 N CYS A 21 -2.335 -4.686 5.021 1.00 0.00 N ATOM 294 CA CYS A 21 -3.655 -4.209 4.497 1.00 0.00 C ATOM 295 C CYS A 21 -4.649 -3.985 5.648 1.00 0.00 C ATOM 296 O CYS A 21 -5.147 -4.928 6.234 1.00 0.00 O ATOM 297 CB CYS A 21 -4.190 -5.264 3.516 1.00 0.00 C ATOM 298 SG CYS A 21 -5.583 -4.791 2.463 1.00 0.00 S ATOM 0 H CYS A 21 -2.242 -5.699 5.101 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.529 -3.255 3.986 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.368 -5.570 2.869 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.486 -6.141 4.092 1.00 0.00 H new ATOM 303 N GLY A 22 -4.909 -2.733 5.938 1.00 0.00 N ATOM 304 CA GLY A 22 -5.847 -2.361 7.026 1.00 0.00 C ATOM 305 C GLY A 22 -7.318 -2.577 6.617 1.00 0.00 C ATOM 306 O GLY A 22 -7.592 -2.830 5.461 1.00 0.00 O ATOM 0 H GLY A 22 -4.496 -1.939 5.449 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.626 -2.954 7.914 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.695 -1.316 7.295 1.00 0.00 H new ATOM 310 N PRO A 23 -8.228 -2.470 7.565 1.00 0.00 N ATOM 311 CA PRO A 23 -9.689 -2.601 7.290 1.00 0.00 C ATOM 312 C PRO A 23 -10.149 -1.586 6.232 1.00 0.00 C ATOM 313 O PRO A 23 -11.000 -1.870 5.412 1.00 0.00 O ATOM 314 CB PRO A 23 -10.391 -2.391 8.638 1.00 0.00 C ATOM 315 CG PRO A 23 -9.279 -2.231 9.715 1.00 0.00 C ATOM 316 CD PRO A 23 -7.916 -2.208 8.995 1.00 0.00 C ATOM 0 HA PRO A 23 -9.934 -3.579 6.876 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -11.027 -1.506 8.607 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.035 -3.238 8.873 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.426 -1.311 10.281 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.319 -3.054 10.429 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.420 -1.245 9.120 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.245 -2.967 9.397 1.00 0.00 H new ATOM 324 N ASN A 24 -9.549 -0.424 6.304 1.00 0.00 N ATOM 325 CA ASN A 24 -9.846 0.698 5.370 1.00 0.00 C ATOM 326 C ASN A 24 -9.431 0.392 3.914 1.00 0.00 C ATOM 327 O ASN A 24 -9.634 1.202 3.030 1.00 0.00 O ATOM 328 CB ASN A 24 -9.108 1.957 5.888 1.00 0.00 C ATOM 329 CG ASN A 24 -7.648 1.625 6.243 1.00 0.00 C ATOM 330 OD1 ASN A 24 -7.022 0.782 5.633 1.00 0.00 O ATOM 331 ND2 ASN A 24 -7.075 2.267 7.221 1.00 0.00 N ATOM 0 H ASN A 24 -8.838 -0.203 7.001 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.924 0.856 5.349 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.134 2.738 5.128 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.621 2.349 6.766 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.108 2.060 7.469 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.594 2.977 7.738 1.00 0.00 H new ATOM 338 N GLY A 25 -8.860 -0.771 3.715 1.00 0.00 N ATOM 339 CA GLY A 25 -8.404 -1.212 2.376 1.00 0.00 C ATOM 340 C GLY A 25 -7.112 -0.524 1.929 1.00 0.00 C ATOM 341 O GLY A 25 -6.758 -0.600 0.771 1.00 0.00 O ATOM 0 H GLY A 25 -8.689 -1.450 4.457 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.250 -2.291 2.388 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.188 -1.010 1.646 1.00 0.00 H new ATOM 345 N PHE A 26 -6.438 0.120 2.851 1.00 0.00 N ATOM 346 CA PHE A 26 -5.163 0.834 2.543 1.00 0.00 C ATOM 347 C PHE A 26 -3.954 0.130 3.175 1.00 0.00 C ATOM 348 O PHE A 26 -4.060 -0.491 4.214 1.00 0.00 O ATOM 349 CB PHE A 26 -5.286 2.267 3.079 1.00 0.00 C ATOM 350 CG PHE A 26 -5.968 3.155 2.028 1.00 0.00 C ATOM 351 CD1 PHE A 26 -5.239 3.637 0.961 1.00 0.00 C ATOM 352 CD2 PHE A 26 -7.307 3.481 2.128 1.00 0.00 C ATOM 353 CE1 PHE A 26 -5.829 4.431 0.004 1.00 0.00 C ATOM 354 CE2 PHE A 26 -7.903 4.277 1.171 1.00 0.00 C ATOM 355 CZ PHE A 26 -7.165 4.751 0.108 1.00 0.00 C ATOM 0 H PHE A 26 -6.727 0.181 3.827 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.000 0.837 1.465 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.864 2.272 4.003 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.299 2.662 3.318 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.192 3.388 0.875 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -7.890 3.111 2.959 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.246 4.802 -0.826 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -8.950 4.529 1.255 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.633 5.372 -0.642 1.00 0.00 H new ATOM 365 N CYS A 27 -2.836 0.253 2.506 1.00 0.00 N ATOM 366 CA CYS A 27 -1.557 -0.359 2.973 1.00 0.00 C ATOM 367 C CYS A 27 -1.098 0.216 4.329 1.00 0.00 C ATOM 368 O CYS A 27 -1.594 1.232 4.779 1.00 0.00 O ATOM 369 CB CYS A 27 -0.486 -0.095 1.916 1.00 0.00 C ATOM 370 SG CYS A 27 -0.914 -0.399 0.184 1.00 0.00 S ATOM 0 H CYS A 27 -2.756 0.768 1.629 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.716 -1.428 3.114 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.176 0.946 2.006 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.382 -0.708 2.159 1.00 0.00 H new ATOM 375 N GLY A 28 -0.155 -0.468 4.930 1.00 0.00 N ATOM 376 CA GLY A 28 0.406 -0.046 6.254 1.00 0.00 C ATOM 377 C GLY A 28 1.323 1.190 6.150 1.00 0.00 C ATOM 378 O GLY A 28 1.540 1.643 5.037 1.00 0.00 O ATOM 379 OXT GLY A 28 1.758 1.617 7.206 1.00 0.00 O ATOM 0 H GLY A 28 0.259 -1.320 4.551 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.414 0.173 6.938 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.968 -0.874 6.685 1.00 0.00 H new