USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 137 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 Set 1.1: A 15 HIS :FLIP no HD1:sc= -5.43! C(o=-9.8!,f=-5.2!) USER MOD Set 1.2: A 21 CYS SG : rot -22:sc= 0.202 USER MOD Single : A 6 LYS NZ :NH3+ -176:sc= 0.926 (180deg=0.743) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -1.25 K(o=-1.3,f=-7.3!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 4.483 -5.724 3.236 1.00 0.00 N ATOM 67 CA LYS A 6 3.956 -7.115 3.252 1.00 0.00 C ATOM 68 C LYS A 6 3.819 -7.654 1.827 1.00 0.00 C ATOM 69 O LYS A 6 4.305 -8.722 1.514 1.00 0.00 O ATOM 70 CB LYS A 6 2.586 -7.004 3.918 1.00 0.00 C ATOM 71 CG LYS A 6 2.727 -7.291 5.414 1.00 0.00 C ATOM 72 CD LYS A 6 1.677 -8.318 5.863 1.00 0.00 C ATOM 73 CE LYS A 6 0.291 -7.661 5.884 1.00 0.00 C ATOM 74 NZ LYS A 6 -0.504 -8.360 4.835 1.00 0.00 N ATOM 0 HA LYS A 6 4.617 -7.801 3.782 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.174 -6.007 3.765 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.890 -7.710 3.464 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.728 -7.668 5.626 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.608 -6.368 5.981 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.676 -9.172 5.185 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.926 -8.698 6.854 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.176 -7.765 6.863 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.361 -6.593 5.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.439 -7.912 4.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.008 -8.296 3.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.621 -9.360 5.096 1.00 0.00 H new ATOM 88 N ALA A 7 3.162 -6.920 0.963 1.00 0.00 N ATOM 89 CA ALA A 7 2.988 -7.383 -0.451 1.00 0.00 C ATOM 90 C ALA A 7 2.374 -6.283 -1.328 1.00 0.00 C ATOM 91 O ALA A 7 1.944 -5.251 -0.845 1.00 0.00 O ATOM 92 CB ALA A 7 2.036 -8.582 -0.369 1.00 0.00 C ATOM 0 H ALA A 7 2.737 -6.017 1.176 1.00 0.00 H new ATOM 0 HA ALA A 7 3.946 -7.641 -0.902 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.861 -8.976 -1.370 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.481 -9.358 0.254 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.089 -8.265 0.067 1.00 0.00 H new ATOM 98 N ASP A 8 2.322 -6.515 -2.616 1.00 0.00 N ATOM 99 CA ASP A 8 1.733 -5.528 -3.560 1.00 0.00 C ATOM 100 C ASP A 8 0.955 -6.285 -4.642 1.00 0.00 C ATOM 101 O ASP A 8 1.078 -7.493 -4.763 1.00 0.00 O ATOM 102 CB ASP A 8 2.927 -4.780 -4.169 1.00 0.00 C ATOM 103 CG ASP A 8 2.487 -3.388 -4.625 1.00 0.00 C ATOM 104 OD1 ASP A 8 1.851 -3.296 -5.661 1.00 0.00 O ATOM 105 OD2 ASP A 8 2.805 -2.438 -3.939 1.00 0.00 O ATOM 0 H ASP A 8 2.671 -7.366 -3.057 1.00 0.00 H new ATOM 0 HA ASP A 8 1.044 -4.835 -3.076 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.728 -4.696 -3.435 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.326 -5.340 -5.014 1.00 0.00 H new ATOM 110 N GLU A 9 0.140 -5.594 -5.408 1.00 0.00 N ATOM 111 CA GLU A 9 -0.677 -6.265 -6.475 1.00 0.00 C ATOM 112 C GLU A 9 -1.535 -7.400 -5.871 1.00 0.00 C ATOM 113 O GLU A 9 -2.004 -8.282 -6.571 1.00 0.00 O ATOM 114 CB GLU A 9 0.325 -6.826 -7.498 1.00 0.00 C ATOM 115 CG GLU A 9 0.855 -5.686 -8.385 1.00 0.00 C ATOM 116 CD GLU A 9 0.744 -6.074 -9.863 1.00 0.00 C ATOM 117 OE1 GLU A 9 1.140 -7.173 -10.202 1.00 0.00 O ATOM 118 OE2 GLU A 9 0.270 -5.260 -10.637 1.00 0.00 O ATOM 0 H GLU A 9 0.005 -4.585 -5.339 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.366 -5.563 -6.944 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.153 -7.312 -6.982 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.157 -7.585 -8.114 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.288 -4.774 -8.197 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.894 -5.472 -8.134 1.00 0.00 H new ATOM 125 N LYS A 10 -1.752 -7.367 -4.576 1.00 0.00 N ATOM 126 CA LYS A 10 -2.586 -8.410 -3.915 1.00 0.00 C ATOM 127 C LYS A 10 -3.792 -7.735 -3.264 1.00 0.00 C ATOM 128 O LYS A 10 -3.688 -6.612 -2.805 1.00 0.00 O ATOM 129 CB LYS A 10 -1.678 -9.051 -2.859 1.00 0.00 C ATOM 130 CG LYS A 10 -0.776 -10.097 -3.527 1.00 0.00 C ATOM 131 CD LYS A 10 0.167 -10.705 -2.481 1.00 0.00 C ATOM 132 CE LYS A 10 0.281 -12.219 -2.702 1.00 0.00 C ATOM 133 NZ LYS A 10 1.632 -12.593 -2.194 1.00 0.00 N ATOM 0 H LYS A 10 -1.381 -6.654 -3.948 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.962 -9.160 -4.611 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.070 -8.287 -2.375 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.281 -9.519 -2.081 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.384 -10.879 -3.982 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.198 -9.636 -4.328 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.151 -10.243 -2.553 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.208 -10.502 -1.478 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.502 -12.754 -2.166 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.174 -12.471 -3.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.777 -13.616 -2.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.359 -12.075 -2.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.703 -12.350 -1.185 1.00 0.00 H new ATOM 162 N CYS A 12 -6.703 -6.651 -0.662 1.00 0.00 N ATOM 163 CA CYS A 12 -6.729 -6.372 0.810 1.00 0.00 C ATOM 164 C CYS A 12 -7.627 -5.147 1.054 1.00 0.00 C ATOM 165 O CYS A 12 -8.063 -4.513 0.112 1.00 0.00 O ATOM 166 CB CYS A 12 -5.266 -6.109 1.206 1.00 0.00 C ATOM 167 SG CYS A 12 -5.059 -4.420 1.833 1.00 0.00 S ATOM 0 HA CYS A 12 -7.133 -7.192 1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.957 -6.825 1.968 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.618 -6.263 0.343 1.00 0.00 H new ATOM 172 N GLU A 13 -7.924 -4.813 2.284 1.00 0.00 N ATOM 173 CA GLU A 13 -8.810 -3.630 2.543 1.00 0.00 C ATOM 174 C GLU A 13 -8.063 -2.524 3.303 1.00 0.00 C ATOM 175 O GLU A 13 -8.082 -1.372 2.911 1.00 0.00 O ATOM 176 CB GLU A 13 -9.963 -4.179 3.393 1.00 0.00 C ATOM 177 CG GLU A 13 -11.094 -3.148 3.464 1.00 0.00 C ATOM 178 CD GLU A 13 -12.306 -3.647 2.677 1.00 0.00 C ATOM 179 OE1 GLU A 13 -12.156 -3.920 1.502 1.00 0.00 O ATOM 180 OE2 GLU A 13 -13.364 -3.749 3.266 1.00 0.00 O ATOM 0 H GLU A 13 -7.596 -5.302 3.117 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.155 -3.178 1.613 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.333 -5.109 2.962 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -9.608 -4.412 4.397 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.372 -2.972 4.503 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -10.754 -2.195 3.059 1.00 0.00 H new ATOM 187 N TYR A 14 -7.421 -2.855 4.395 1.00 0.00 N ATOM 188 CA TYR A 14 -6.692 -1.810 5.185 1.00 0.00 C ATOM 189 C TYR A 14 -5.515 -1.251 4.374 1.00 0.00 C ATOM 190 O TYR A 14 -4.675 -1.986 3.889 1.00 0.00 O ATOM 191 CB TYR A 14 -6.201 -2.522 6.452 1.00 0.00 C ATOM 192 CG TYR A 14 -7.289 -2.490 7.510 1.00 0.00 C ATOM 193 CD1 TYR A 14 -8.601 -2.877 7.188 1.00 0.00 C ATOM 194 CD2 TYR A 14 -6.987 -2.079 8.812 1.00 0.00 C ATOM 195 CE1 TYR A 14 -9.601 -2.844 8.163 1.00 0.00 C ATOM 196 CE2 TYR A 14 -7.991 -2.046 9.790 1.00 0.00 C ATOM 197 CZ TYR A 14 -9.299 -2.432 9.464 1.00 0.00 C ATOM 198 OH TYR A 14 -10.290 -2.405 10.423 1.00 0.00 O ATOM 0 H TYR A 14 -7.369 -3.800 4.775 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.331 -0.962 5.429 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.935 -3.553 6.221 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.300 -2.037 6.828 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.837 -3.201 6.185 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.979 -1.786 9.065 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.609 -3.137 7.911 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.757 -1.723 10.794 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.914 -2.096 11.274 1.00 0.00 H new ATOM 208 N HIS A 15 -5.450 0.050 4.216 1.00 0.00 N ATOM 209 CA HIS A 15 -4.332 0.655 3.426 1.00 0.00 C ATOM 210 C HIS A 15 -2.982 0.390 4.103 1.00 0.00 C ATOM 211 O HIS A 15 -1.990 0.156 3.438 1.00 0.00 O ATOM 212 CB HIS A 15 -4.605 2.158 3.376 1.00 0.00 C ATOM 213 CG HIS A 15 -5.737 2.451 2.428 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.757 2.740 1.084 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 -7.059 2.474 2.840 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 -7.068 2.946 0.673 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 -7.808 2.769 1.768 1.00 0.00 N flip ATOM 0 H HIS A 15 -6.121 0.716 4.599 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.284 0.222 2.427 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.852 2.523 4.373 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.707 2.687 3.056 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.420 2.288 3.841 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.413 3.196 -0.319 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.825 2.849 1.788 1.00 0.00 H new ATOM 225 N ALA A 16 -2.938 0.433 5.415 1.00 0.00 N ATOM 226 CA ALA A 16 -1.649 0.191 6.147 1.00 0.00 C ATOM 227 C ALA A 16 -1.189 -1.274 6.039 1.00 0.00 C ATOM 228 O ALA A 16 -0.104 -1.606 6.467 1.00 0.00 O ATOM 229 CB ALA A 16 -1.948 0.539 7.603 1.00 0.00 C ATOM 0 H ALA A 16 -3.741 0.626 6.013 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.843 0.791 5.724 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.052 0.387 8.205 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.259 1.581 7.671 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.747 -0.103 7.974 1.00 0.00 H new ATOM 235 N ASP A 17 -1.992 -2.153 5.479 1.00 0.00 N ATOM 236 CA ASP A 17 -1.561 -3.589 5.355 1.00 0.00 C ATOM 237 C ASP A 17 -0.305 -3.703 4.471 1.00 0.00 C ATOM 238 O ASP A 17 0.439 -4.666 4.560 1.00 0.00 O ATOM 239 CB ASP A 17 -2.744 -4.309 4.703 1.00 0.00 C ATOM 240 CG ASP A 17 -2.766 -5.763 5.166 1.00 0.00 C ATOM 241 OD1 ASP A 17 -3.236 -6.009 6.264 1.00 0.00 O ATOM 242 OD2 ASP A 17 -2.308 -6.613 4.423 1.00 0.00 O ATOM 0 H ASP A 17 -2.918 -1.943 5.106 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.304 -4.021 6.322 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.678 -3.815 4.972 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.660 -4.262 3.617 1.00 0.00 H new ATOM 247 N CYS A 18 -0.055 -2.740 3.618 1.00 0.00 N ATOM 248 CA CYS A 18 1.153 -2.813 2.744 1.00 0.00 C ATOM 249 C CYS A 18 1.921 -1.488 2.794 1.00 0.00 C ATOM 250 O CYS A 18 1.446 -0.509 3.336 1.00 0.00 O ATOM 251 CB CYS A 18 0.606 -3.056 1.337 1.00 0.00 C ATOM 252 SG CYS A 18 -0.400 -4.566 1.329 1.00 0.00 S ATOM 0 H CYS A 18 -0.634 -1.910 3.491 1.00 0.00 H new ATOM 0 HA CYS A 18 1.844 -3.596 3.057 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.005 -2.205 1.017 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.428 -3.151 0.627 1.00 0.00 H new ATOM 257 N CYS A 19 3.106 -1.446 2.223 1.00 0.00 N ATOM 258 CA CYS A 19 3.908 -0.176 2.234 1.00 0.00 C ATOM 259 C CYS A 19 3.517 0.724 1.056 1.00 0.00 C ATOM 260 O CYS A 19 4.356 1.308 0.399 1.00 0.00 O ATOM 261 CB CYS A 19 5.357 -0.619 2.081 1.00 0.00 C ATOM 262 SG CYS A 19 6.081 -0.910 3.715 1.00 0.00 S ATOM 0 H CYS A 19 3.551 -2.234 1.752 1.00 0.00 H new ATOM 0 HA CYS A 19 3.739 0.396 3.146 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.408 -1.529 1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.927 0.144 1.551 1.00 0.00 H new ATOM 0 HG CYS A 19 7.317 -1.290 3.581 1.00 0.00 H new ATOM 267 N ASN A 20 2.252 0.830 0.789 1.00 0.00 N ATOM 268 CA ASN A 20 1.775 1.681 -0.340 1.00 0.00 C ATOM 269 C ASN A 20 0.347 2.185 -0.052 1.00 0.00 C ATOM 270 O ASN A 20 0.151 3.063 0.762 1.00 0.00 O ATOM 271 CB ASN A 20 1.829 0.785 -1.594 1.00 0.00 C ATOM 272 CG ASN A 20 1.443 -0.664 -1.249 1.00 0.00 C ATOM 273 OD1 ASN A 20 0.301 -0.940 -0.945 1.00 0.00 O ATOM 274 ND2 ASN A 20 2.348 -1.601 -1.262 1.00 0.00 N ATOM 0 H ASN A 20 1.513 0.358 1.310 1.00 0.00 H new ATOM 0 HA ASN A 20 2.391 2.569 -0.480 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.152 1.175 -2.354 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.832 0.807 -2.019 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.094 -2.558 -1.018 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.310 -1.377 -1.516 1.00 0.00 H new ATOM 281 N CYS A 21 -0.658 1.645 -0.695 1.00 0.00 N ATOM 282 CA CYS A 21 -2.050 2.120 -0.433 1.00 0.00 C ATOM 283 C CYS A 21 -3.063 1.078 -0.904 1.00 0.00 C ATOM 284 O CYS A 21 -3.286 0.906 -2.084 1.00 0.00 O ATOM 285 CB CYS A 21 -2.186 3.420 -1.245 1.00 0.00 C ATOM 286 SG CYS A 21 -3.605 4.383 -0.654 1.00 0.00 S ATOM 0 H CYS A 21 -0.575 0.900 -1.386 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.239 2.283 0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.274 4.010 -1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.311 3.186 -2.302 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.440 3.595 -0.043 1.00 0.00 H new ATOM 291 N CYS A 22 -3.679 0.375 0.006 1.00 0.00 N ATOM 292 CA CYS A 22 -4.691 -0.655 -0.405 1.00 0.00 C ATOM 293 C CYS A 22 -6.014 0.025 -0.745 1.00 0.00 C ATOM 294 O CYS A 22 -6.804 0.324 0.124 1.00 0.00 O ATOM 295 CB CYS A 22 -4.875 -1.588 0.796 1.00 0.00 C ATOM 296 SG CYS A 22 -5.157 -3.265 0.182 1.00 0.00 S ATOM 0 H CYS A 22 -3.531 0.464 1.011 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.361 -1.206 -1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.992 -1.562 1.435 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.718 -1.261 1.404 1.00 0.00 H new ATOM 301 N LEU A 23 -6.268 0.262 -1.996 1.00 0.00 N ATOM 302 CA LEU A 23 -7.551 0.928 -2.377 1.00 0.00 C ATOM 303 C LEU A 23 -8.632 -0.126 -2.611 1.00 0.00 C ATOM 304 O LEU A 23 -8.486 -1.233 -2.149 1.00 0.00 O ATOM 305 CB LEU A 23 -7.226 1.717 -3.645 1.00 0.00 C ATOM 306 CG LEU A 23 -7.314 3.219 -3.354 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.241 3.611 -2.331 1.00 0.00 C ATOM 308 CD2 LEU A 23 -7.085 4.001 -4.650 1.00 0.00 C ATOM 0 H LEU A 23 -5.650 0.027 -2.773 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.938 1.588 -1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.226 1.463 -3.997 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.922 1.449 -4.440 1.00 0.00 H new ATOM 0 HG LEU A 23 -8.300 3.451 -2.952 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.306 4.680 -2.126 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.398 3.054 -1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.254 3.378 -2.731 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.147 5.070 -4.446 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.098 3.764 -5.048 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.846 3.726 -5.380 1.00 0.00 H new ATOM 320 N SER A 24 -9.708 0.231 -3.303 1.00 0.00 N ATOM 321 CA SER A 24 -10.860 -0.715 -3.583 1.00 0.00 C ATOM 322 C SER A 24 -10.652 -2.102 -2.957 1.00 0.00 C ATOM 323 O SER A 24 -11.293 -2.450 -1.987 1.00 0.00 O ATOM 324 CB SER A 24 -10.939 -0.812 -5.112 1.00 0.00 C ATOM 325 OG SER A 24 -12.260 -0.477 -5.541 1.00 0.00 O ATOM 0 H SER A 24 -9.837 1.164 -3.695 1.00 0.00 H new ATOM 0 HA SER A 24 -11.783 -0.340 -3.140 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.215 -0.137 -5.568 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.684 -1.821 -5.437 1.00 0.00 H new ATOM 0 HG SER A 24 -12.312 -0.537 -6.518 1.00 0.00 H new ATOM 331 N GLY A 25 -9.764 -2.886 -3.495 1.00 0.00 N ATOM 332 CA GLY A 25 -9.514 -4.235 -2.919 1.00 0.00 C ATOM 333 C GLY A 25 -8.141 -4.752 -3.360 1.00 0.00 C ATOM 334 O GLY A 25 -7.988 -5.925 -3.624 1.00 0.00 O ATOM 0 H GLY A 25 -9.199 -2.651 -4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.561 -4.188 -1.831 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.292 -4.926 -3.242 1.00 0.00 H new ATOM 338 N ILE A 26 -7.140 -3.898 -3.437 1.00 0.00 N ATOM 339 CA ILE A 26 -5.772 -4.363 -3.857 1.00 0.00 C ATOM 340 C ILE A 26 -4.687 -3.510 -3.188 1.00 0.00 C ATOM 341 O ILE A 26 -4.871 -2.329 -2.958 1.00 0.00 O ATOM 342 CB ILE A 26 -5.667 -4.191 -5.392 1.00 0.00 C ATOM 343 CG1 ILE A 26 -7.053 -4.198 -6.066 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.820 -5.325 -5.971 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.496 -5.633 -6.377 1.00 0.00 C ATOM 0 H ILE A 26 -7.211 -2.902 -3.228 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.629 -5.403 -3.563 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.201 -3.225 -5.590 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.783 -3.720 -5.413 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.019 -3.615 -6.986 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.744 -5.207 -7.052 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.823 -5.295 -5.532 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.289 -6.282 -5.743 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.477 -5.616 -6.852 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.775 -6.099 -7.049 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.552 -6.205 -5.451 1.00 0.00 H new ATOM 357 N CYS A 27 -3.555 -4.090 -2.896 1.00 0.00 N ATOM 358 CA CYS A 27 -2.454 -3.311 -2.263 1.00 0.00 C ATOM 359 C CYS A 27 -1.533 -2.751 -3.352 1.00 0.00 C ATOM 360 O CYS A 27 -0.669 -3.443 -3.852 1.00 0.00 O ATOM 361 CB CYS A 27 -1.694 -4.316 -1.393 1.00 0.00 C ATOM 362 SG CYS A 27 -2.084 -4.026 0.354 1.00 0.00 S ATOM 0 H CYS A 27 -3.345 -5.073 -3.069 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.824 -2.470 -1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.967 -5.334 -1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.621 -4.217 -1.558 1.00 0.00 H new ATOM 367 N ALA A 28 -1.713 -1.514 -3.730 1.00 0.00 N ATOM 368 CA ALA A 28 -0.844 -0.917 -4.794 1.00 0.00 C ATOM 369 C ALA A 28 -0.672 0.589 -4.552 1.00 0.00 C ATOM 370 O ALA A 28 -1.618 1.271 -4.215 1.00 0.00 O ATOM 371 CB ALA A 28 -1.587 -1.171 -6.105 1.00 0.00 C ATOM 0 H ALA A 28 -2.423 -0.888 -3.350 1.00 0.00 H new ATOM 0 HA ALA A 28 0.155 -1.353 -4.805 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.011 -0.761 -6.935 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.716 -2.244 -6.248 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.564 -0.690 -6.069 1.00 0.00 H new