USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 5 LYS NZ :NH3+ 147:sc= 0.834 (180deg=-0.342) USER MOD Single : A 6 GLN : amide:sc= 1.11 K(o=1.1,f=-0.0056) USER MOD Single : A 12 SER OG : rot 180:sc= 0.549 USER MOD Single : A 22 THR OG1 : rot -44:sc= 0.945 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -164:sc= -1.19! USER MOD Single : A 32 SER OG : rot -61:sc= 0.963 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0471 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 8.313 -1.862 -5.881 1.00 0.00 N ATOM 11 CA CYS A 2 7.273 -2.411 -5.020 1.00 0.00 C ATOM 12 C CYS A 2 6.009 -1.568 -5.128 1.00 0.00 C ATOM 13 O CYS A 2 5.094 -1.677 -4.311 1.00 0.00 O ATOM 14 CB CYS A 2 7.757 -2.472 -3.566 1.00 0.00 C ATOM 15 SG CYS A 2 6.818 -3.633 -2.517 1.00 0.00 S ATOM 0 HA CYS A 2 7.046 -3.426 -5.346 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.809 -2.759 -3.556 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.695 -1.474 -3.131 1.00 0.00 H new ATOM 20 N GLU A 3 5.967 -0.738 -6.160 1.00 0.00 N ATOM 21 CA GLU A 3 4.831 0.136 -6.405 1.00 0.00 C ATOM 22 C GLU A 3 3.707 -0.643 -7.076 1.00 0.00 C ATOM 23 O GLU A 3 3.899 -1.785 -7.502 1.00 0.00 O ATOM 24 CB GLU A 3 5.226 1.322 -7.299 1.00 0.00 C ATOM 25 CG GLU A 3 6.608 1.901 -7.016 1.00 0.00 C ATOM 26 CD GLU A 3 7.725 1.054 -7.591 1.00 0.00 C ATOM 27 OE1 GLU A 3 7.622 0.623 -8.753 1.00 0.00 O ATOM 28 OE2 GLU A 3 8.699 0.776 -6.864 1.00 0.00 O ATOM 0 H GLU A 3 6.716 -0.652 -6.847 1.00 0.00 H new ATOM 0 HA GLU A 3 4.492 0.520 -5.443 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.187 1.003 -8.341 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.485 2.112 -7.180 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.669 2.906 -7.432 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.745 1.993 -5.939 1.00 0.00 H new ATOM 35 N GLY A 4 2.538 -0.023 -7.160 1.00 0.00 N ATOM 36 CA GLY A 4 1.400 -0.660 -7.793 1.00 0.00 C ATOM 37 C GLY A 4 0.776 -1.739 -6.934 1.00 0.00 C ATOM 38 O GLY A 4 0.006 -2.561 -7.424 1.00 0.00 O ATOM 0 H GLY A 4 2.357 0.914 -6.799 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.648 0.095 -8.022 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.715 -1.095 -8.742 1.00 0.00 H new ATOM 42 N LYS A 5 1.117 -1.751 -5.654 1.00 0.00 N ATOM 43 CA LYS A 5 0.569 -2.741 -4.742 1.00 0.00 C ATOM 44 C LYS A 5 -0.380 -2.085 -3.762 1.00 0.00 C ATOM 45 O LYS A 5 -0.385 -0.864 -3.607 1.00 0.00 O ATOM 46 CB LYS A 5 1.676 -3.463 -3.977 1.00 0.00 C ATOM 47 CG LYS A 5 2.776 -4.021 -4.865 1.00 0.00 C ATOM 48 CD LYS A 5 2.232 -5.043 -5.850 1.00 0.00 C ATOM 49 CE LYS A 5 3.350 -5.831 -6.508 1.00 0.00 C ATOM 50 NZ LYS A 5 4.186 -6.543 -5.504 1.00 0.00 N ATOM 0 H LYS A 5 1.766 -1.091 -5.226 1.00 0.00 H new ATOM 0 HA LYS A 5 0.026 -3.475 -5.338 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.118 -2.772 -3.259 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.236 -4.279 -3.405 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.253 -3.207 -5.410 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.545 -4.484 -4.246 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.559 -5.727 -5.332 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.644 -4.536 -6.615 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.925 -6.553 -7.205 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.977 -5.156 -7.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.528 -7.438 -5.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.998 -5.948 -5.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.617 -6.742 -4.657 1.00 0.00 H new ATOM 64 N GLN A 6 -1.152 -2.904 -3.080 1.00 0.00 N ATOM 65 CA GLN A 6 -2.123 -2.414 -2.119 1.00 0.00 C ATOM 66 C GLN A 6 -1.782 -2.913 -0.725 1.00 0.00 C ATOM 67 O GLN A 6 -1.363 -4.059 -0.554 1.00 0.00 O ATOM 68 CB GLN A 6 -3.529 -2.875 -2.509 1.00 0.00 C ATOM 69 CG GLN A 6 -4.598 -1.809 -2.329 1.00 0.00 C ATOM 70 CD GLN A 6 -4.562 -0.757 -3.422 1.00 0.00 C ATOM 71 OE1 GLN A 6 -5.193 -0.908 -4.464 1.00 0.00 O ATOM 72 NE2 GLN A 6 -3.828 0.319 -3.190 1.00 0.00 N ATOM 0 H GLN A 6 -1.127 -3.919 -3.173 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.094 -1.324 -2.120 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.520 -3.195 -3.551 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.794 -3.747 -1.911 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.580 -2.282 -2.317 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.465 -1.326 -1.361 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.318 0.408 -2.311 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.773 1.059 -3.890 1.00 0.00 H new ATOM 81 N CYS A 7 -1.933 -2.045 0.259 1.00 0.00 N ATOM 82 CA CYS A 7 -1.662 -2.400 1.638 1.00 0.00 C ATOM 83 C CYS A 7 -2.825 -1.983 2.530 1.00 0.00 C ATOM 84 O CYS A 7 -3.748 -1.299 2.083 1.00 0.00 O ATOM 85 CB CYS A 7 -0.356 -1.765 2.121 1.00 0.00 C ATOM 86 SG CYS A 7 -0.217 0.020 1.792 1.00 0.00 S ATOM 0 H CYS A 7 -2.244 -1.083 0.126 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.550 -3.483 1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.261 -1.932 3.194 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.480 -2.276 1.643 1.00 0.00 H new ATOM 91 N GLY A 8 -2.773 -2.403 3.784 1.00 0.00 N ATOM 92 CA GLY A 8 -3.827 -2.089 4.728 1.00 0.00 C ATOM 93 C GLY A 8 -4.364 -3.352 5.360 1.00 0.00 C ATOM 94 O GLY A 8 -3.645 -4.030 6.093 1.00 0.00 O ATOM 0 H GLY A 8 -2.011 -2.962 4.169 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.444 -1.423 5.501 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.632 -1.559 4.220 1.00 0.00 H new ATOM 98 N LEU A 9 -5.615 -3.682 5.061 1.00 0.00 N ATOM 99 CA LEU A 9 -6.228 -4.900 5.588 1.00 0.00 C ATOM 100 C LEU A 9 -5.596 -6.119 4.918 1.00 0.00 C ATOM 101 O LEU A 9 -5.621 -7.229 5.446 1.00 0.00 O ATOM 102 CB LEU A 9 -7.748 -4.892 5.366 1.00 0.00 C ATOM 103 CG LEU A 9 -8.206 -4.769 3.909 1.00 0.00 C ATOM 104 CD1 LEU A 9 -9.479 -5.571 3.685 1.00 0.00 C ATOM 105 CD2 LEU A 9 -8.427 -3.310 3.535 1.00 0.00 C ATOM 0 H LEU A 9 -6.224 -3.128 4.459 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.050 -4.946 6.662 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.162 -5.811 5.781 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.175 -4.065 5.933 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.422 -5.172 3.268 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.792 -5.474 2.645 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.292 -6.621 3.911 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.266 -5.194 4.338 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.752 -3.246 2.496 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.192 -2.881 4.182 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.496 -2.758 3.659 1.00 0.00 H new ATOM 117 N PHE A 10 -5.032 -5.879 3.745 1.00 0.00 N ATOM 118 CA PHE A 10 -4.353 -6.900 2.969 1.00 0.00 C ATOM 119 C PHE A 10 -3.200 -6.236 2.234 1.00 0.00 C ATOM 120 O PHE A 10 -3.313 -5.078 1.835 1.00 0.00 O ATOM 121 CB PHE A 10 -5.317 -7.579 1.981 1.00 0.00 C ATOM 122 CG PHE A 10 -5.709 -6.723 0.804 1.00 0.00 C ATOM 123 CD1 PHE A 10 -6.654 -5.717 0.942 1.00 0.00 C ATOM 124 CD2 PHE A 10 -5.134 -6.928 -0.441 1.00 0.00 C ATOM 125 CE1 PHE A 10 -7.015 -4.933 -0.136 1.00 0.00 C ATOM 126 CE2 PHE A 10 -5.492 -6.147 -1.523 1.00 0.00 C ATOM 127 CZ PHE A 10 -6.433 -5.148 -1.370 1.00 0.00 C ATOM 0 H PHE A 10 -5.034 -4.960 3.302 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.977 -7.681 3.630 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.854 -8.494 1.611 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.219 -7.873 2.517 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.113 -5.545 1.904 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.397 -7.708 -0.566 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.752 -4.153 -0.014 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.036 -6.318 -2.487 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.714 -4.536 -2.214 1.00 0.00 H new ATOM 137 N ARG A 11 -2.085 -6.929 2.082 1.00 0.00 N ATOM 138 CA ARG A 11 -0.946 -6.336 1.403 1.00 0.00 C ATOM 139 C ARG A 11 -0.374 -7.259 0.335 1.00 0.00 C ATOM 140 O ARG A 11 -0.257 -8.465 0.533 1.00 0.00 O ATOM 141 CB ARG A 11 0.140 -5.940 2.409 1.00 0.00 C ATOM 142 CG ARG A 11 0.802 -7.114 3.115 1.00 0.00 C ATOM 143 CD ARG A 11 1.807 -6.638 4.153 1.00 0.00 C ATOM 144 NE ARG A 11 2.808 -5.736 3.580 1.00 0.00 N ATOM 145 CZ ARG A 11 2.967 -4.463 3.949 1.00 0.00 C ATOM 146 NH1 ARG A 11 2.179 -3.937 4.884 1.00 0.00 N ATOM 147 NH2 ARG A 11 3.913 -3.717 3.388 1.00 0.00 N ATOM 0 H ARG A 11 -1.944 -7.884 2.412 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.303 -5.437 0.900 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.907 -5.365 1.890 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.299 -5.282 3.159 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.041 -7.728 3.597 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.304 -7.746 2.382 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.280 -6.128 4.959 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.307 -7.500 4.594 1.00 0.00 H new ATOM 0 HE ARG A 11 3.422 -6.103 2.853 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.453 -4.507 5.319 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.301 -2.964 5.166 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.521 -4.117 2.673 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.031 -2.745 3.673 1.00 0.00 H new ATOM 161 N SER A 12 -0.035 -6.670 -0.800 1.00 0.00 N ATOM 162 CA SER A 12 0.553 -7.400 -1.912 1.00 0.00 C ATOM 163 C SER A 12 2.004 -6.960 -2.091 1.00 0.00 C ATOM 164 O SER A 12 2.598 -7.084 -3.170 1.00 0.00 O ATOM 165 CB SER A 12 -0.254 -7.132 -3.183 1.00 0.00 C ATOM 166 OG SER A 12 -0.935 -5.888 -3.093 1.00 0.00 O ATOM 0 H SER A 12 -0.159 -5.673 -0.977 1.00 0.00 H new ATOM 0 HA SER A 12 0.533 -8.471 -1.708 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.410 -7.127 -4.047 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.974 -7.936 -3.339 1.00 0.00 H new ATOM 0 HG SER A 12 -1.444 -5.734 -3.916 1.00 0.00 H new ATOM 172 N CYS A 13 2.564 -6.441 -1.010 1.00 0.00 N ATOM 173 CA CYS A 13 3.926 -5.941 -0.996 1.00 0.00 C ATOM 174 C CYS A 13 4.651 -6.395 0.267 1.00 0.00 C ATOM 175 O CYS A 13 4.013 -6.741 1.265 1.00 0.00 O ATOM 176 CB CYS A 13 3.892 -4.418 -1.063 1.00 0.00 C ATOM 177 SG CYS A 13 2.399 -3.697 -0.308 1.00 0.00 S ATOM 0 H CYS A 13 2.083 -6.355 -0.115 1.00 0.00 H new ATOM 0 HA CYS A 13 4.466 -6.337 -1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.773 -4.019 -0.561 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.951 -4.106 -2.106 1.00 0.00 H new ATOM 182 N GLY A 14 5.977 -6.374 0.227 1.00 0.00 N ATOM 183 CA GLY A 14 6.762 -6.790 1.373 1.00 0.00 C ATOM 184 C GLY A 14 6.900 -5.689 2.404 1.00 0.00 C ATOM 185 O GLY A 14 6.230 -4.659 2.315 1.00 0.00 O ATOM 0 H GLY A 14 6.524 -6.076 -0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.295 -7.660 1.834 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.753 -7.099 1.039 1.00 0.00 H new ATOM 189 N GLY A 15 7.770 -5.903 3.384 1.00 0.00 N ATOM 190 CA GLY A 15 7.978 -4.913 4.426 1.00 0.00 C ATOM 191 C GLY A 15 8.910 -3.799 3.990 1.00 0.00 C ATOM 192 O GLY A 15 8.980 -2.749 4.630 1.00 0.00 O ATOM 0 H GLY A 15 8.337 -6.746 3.476 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.017 -4.487 4.715 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.389 -5.401 5.310 1.00 0.00 H new ATOM 196 N GLY A 16 9.611 -4.024 2.885 1.00 0.00 N ATOM 197 CA GLY A 16 10.537 -3.032 2.372 1.00 0.00 C ATOM 198 C GLY A 16 9.864 -2.061 1.426 1.00 0.00 C ATOM 199 O GLY A 16 10.490 -1.537 0.513 1.00 0.00 O ATOM 0 H GLY A 16 9.554 -4.880 2.333 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.976 -2.482 3.204 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.355 -3.533 1.855 1.00 0.00 H new ATOM 203 N CYS A 17 8.576 -1.842 1.642 1.00 0.00 N ATOM 204 CA CYS A 17 7.798 -0.930 0.820 1.00 0.00 C ATOM 205 C CYS A 17 6.945 -0.051 1.724 1.00 0.00 C ATOM 206 O CYS A 17 6.416 -0.516 2.739 1.00 0.00 O ATOM 207 CB CYS A 17 6.906 -1.705 -0.149 1.00 0.00 C ATOM 208 SG CYS A 17 7.575 -3.331 -0.657 1.00 0.00 S ATOM 0 H CYS A 17 8.043 -2.289 2.388 1.00 0.00 H new ATOM 0 HA CYS A 17 8.476 -0.309 0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.931 -1.856 0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.745 -1.098 -1.040 1.00 0.00 H new ATOM 213 N ARG A 18 6.819 1.213 1.363 1.00 0.00 N ATOM 214 CA ARG A 18 6.052 2.160 2.156 1.00 0.00 C ATOM 215 C ARG A 18 4.573 2.032 1.863 1.00 0.00 C ATOM 216 O ARG A 18 4.177 1.841 0.718 1.00 0.00 O ATOM 217 CB ARG A 18 6.513 3.593 1.886 1.00 0.00 C ATOM 218 CG ARG A 18 7.129 4.281 3.094 1.00 0.00 C ATOM 219 CD ARG A 18 8.323 3.507 3.645 1.00 0.00 C ATOM 220 NE ARG A 18 7.952 2.624 4.757 1.00 0.00 N ATOM 221 CZ ARG A 18 8.413 1.377 4.908 1.00 0.00 C ATOM 222 NH1 ARG A 18 9.256 0.859 4.026 1.00 0.00 N ATOM 223 NH2 ARG A 18 8.032 0.648 5.954 1.00 0.00 N ATOM 0 H ARG A 18 7.239 1.610 0.523 1.00 0.00 H new ATOM 0 HA ARG A 18 6.222 1.929 3.208 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.242 3.583 1.075 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.661 4.179 1.542 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.445 5.286 2.816 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.375 4.388 3.874 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.768 2.914 2.846 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.085 4.210 3.982 1.00 0.00 H new ATOM 0 HE ARG A 18 7.303 2.983 5.457 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.559 1.412 3.224 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.602 -0.092 4.149 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.388 1.040 6.641 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.384 -0.303 6.068 1.00 0.00 H new ATOM 237 N CYS A 19 3.763 2.134 2.900 1.00 0.00 N ATOM 238 CA CYS A 19 2.325 2.043 2.748 1.00 0.00 C ATOM 239 C CYS A 19 1.716 3.431 2.814 1.00 0.00 C ATOM 240 O CYS A 19 1.521 3.984 3.897 1.00 0.00 O ATOM 241 CB CYS A 19 1.724 1.147 3.834 1.00 0.00 C ATOM 242 SG CYS A 19 -0.062 0.835 3.644 1.00 0.00 S ATOM 0 H CYS A 19 4.079 2.280 3.859 1.00 0.00 H new ATOM 0 HA CYS A 19 2.101 1.599 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.250 0.192 3.833 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.899 1.607 4.807 1.00 0.00 H new ATOM 247 N TRP A 20 1.455 4.002 1.654 1.00 0.00 N ATOM 248 CA TRP A 20 0.867 5.326 1.572 1.00 0.00 C ATOM 249 C TRP A 20 -0.647 5.208 1.428 1.00 0.00 C ATOM 250 O TRP A 20 -1.143 4.684 0.431 1.00 0.00 O ATOM 251 CB TRP A 20 1.487 6.104 0.406 1.00 0.00 C ATOM 252 CG TRP A 20 2.867 6.614 0.716 1.00 0.00 C ATOM 253 CD1 TRP A 20 4.062 6.107 0.276 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.193 7.735 1.548 1.00 0.00 C ATOM 255 NE1 TRP A 20 5.101 6.847 0.784 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.596 7.850 1.565 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.434 8.653 2.280 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.253 8.845 2.284 1.00 0.00 C ATOM 259 CZ3 TRP A 20 3.087 9.640 2.992 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.484 9.730 2.990 1.00 0.00 C ATOM 0 H TRP A 20 1.642 3.567 0.750 1.00 0.00 H new ATOM 0 HA TRP A 20 1.077 5.879 2.488 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.531 5.460 -0.472 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.842 6.945 0.152 1.00 0.00 H new ATOM 0 HD1 TRP A 20 4.170 5.252 -0.374 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.091 6.676 0.607 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.356 8.591 2.289 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.331 8.916 2.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.510 10.355 3.560 1.00 0.00 H new ATOM 0 HH2 TRP A 20 4.965 10.514 3.557 1.00 0.00 H new ATOM 271 N PRO A 21 -1.393 5.672 2.443 1.00 0.00 N ATOM 272 CA PRO A 21 -2.862 5.604 2.462 1.00 0.00 C ATOM 273 C PRO A 21 -3.515 6.279 1.260 1.00 0.00 C ATOM 274 O PRO A 21 -2.976 7.228 0.690 1.00 0.00 O ATOM 275 CB PRO A 21 -3.244 6.338 3.750 1.00 0.00 C ATOM 276 CG PRO A 21 -2.026 6.281 4.603 1.00 0.00 C ATOM 277 CD PRO A 21 -0.859 6.309 3.658 1.00 0.00 C ATOM 0 HA PRO A 21 -3.205 4.570 2.419 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.534 7.368 3.545 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.092 5.859 4.240 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.991 7.126 5.291 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.016 5.375 5.209 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.523 7.328 3.464 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.005 5.762 4.057 1.00 0.00 H new ATOM 285 N THR A 22 -4.683 5.778 0.889 1.00 0.00 N ATOM 286 CA THR A 22 -5.423 6.316 -0.238 1.00 0.00 C ATOM 287 C THR A 22 -6.674 7.049 0.240 1.00 0.00 C ATOM 288 O THR A 22 -6.718 7.544 1.365 1.00 0.00 O ATOM 289 CB THR A 22 -5.831 5.202 -1.224 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.644 4.229 -0.557 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.607 4.524 -1.821 1.00 0.00 C ATOM 0 H THR A 22 -5.140 4.995 1.356 1.00 0.00 H new ATOM 0 HA THR A 22 -4.766 7.017 -0.753 1.00 0.00 H new ATOM 0 HB THR A 22 -6.401 5.659 -2.033 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.252 4.018 0.316 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.924 3.743 -2.512 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.008 5.261 -2.356 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.011 4.082 -1.023 1.00 0.00 H new ATOM 299 N VAL A 23 -7.691 7.098 -0.610 1.00 0.00 N ATOM 300 CA VAL A 23 -8.935 7.775 -0.275 1.00 0.00 C ATOM 301 C VAL A 23 -9.823 6.892 0.597 1.00 0.00 C ATOM 302 O VAL A 23 -10.697 7.376 1.316 1.00 0.00 O ATOM 303 CB VAL A 23 -9.698 8.198 -1.552 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.361 7.006 -2.229 1.00 0.00 C ATOM 305 CG2 VAL A 23 -10.718 9.284 -1.240 1.00 0.00 C ATOM 0 H VAL A 23 -7.678 6.676 -1.538 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.678 8.672 0.289 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.968 8.607 -2.251 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -10.888 7.342 -3.122 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.600 6.277 -2.508 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.070 6.545 -1.541 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.242 9.565 -2.154 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -11.436 8.910 -0.511 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.207 10.156 -0.832 1.00 0.00 H new ATOM 315 N THR A 24 -9.591 5.596 0.530 1.00 0.00 N ATOM 316 CA THR A 24 -10.369 4.648 1.304 1.00 0.00 C ATOM 317 C THR A 24 -9.688 4.343 2.637 1.00 0.00 C ATOM 318 O THR A 24 -8.534 3.911 2.669 1.00 0.00 O ATOM 319 CB THR A 24 -10.577 3.345 0.514 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.714 3.649 -0.881 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.814 2.603 0.998 1.00 0.00 C ATOM 0 H THR A 24 -8.869 5.174 -0.054 1.00 0.00 H new ATOM 0 HA THR A 24 -11.341 5.099 1.505 1.00 0.00 H new ATOM 0 HB THR A 24 -9.710 2.704 0.672 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.845 2.819 -1.385 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.937 1.686 0.422 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.700 2.356 2.054 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.692 3.235 0.866 1.00 0.00 H new ATOM 329 N PRO A 25 -10.389 4.591 3.757 1.00 0.00 N ATOM 330 CA PRO A 25 -9.859 4.338 5.101 1.00 0.00 C ATOM 331 C PRO A 25 -9.493 2.870 5.300 1.00 0.00 C ATOM 332 O PRO A 25 -10.363 2.005 5.372 1.00 0.00 O ATOM 333 CB PRO A 25 -11.012 4.735 6.031 1.00 0.00 C ATOM 334 CG PRO A 25 -11.874 5.634 5.214 1.00 0.00 C ATOM 335 CD PRO A 25 -11.752 5.146 3.800 1.00 0.00 C ATOM 0 HA PRO A 25 -8.942 4.895 5.290 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.565 3.859 6.370 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.643 5.244 6.922 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.909 5.596 5.552 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.549 6.671 5.299 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.503 4.391 3.568 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.881 5.955 3.081 1.00 0.00 H new ATOM 343 N GLY A 26 -8.197 2.601 5.378 1.00 0.00 N ATOM 344 CA GLY A 26 -7.731 1.240 5.554 1.00 0.00 C ATOM 345 C GLY A 26 -7.084 0.711 4.294 1.00 0.00 C ATOM 346 O GLY A 26 -6.533 -0.391 4.277 1.00 0.00 O ATOM 0 H GLY A 26 -7.459 3.303 5.322 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.016 1.202 6.376 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.569 0.600 5.831 1.00 0.00 H new ATOM 350 N VAL A 27 -7.157 1.506 3.236 1.00 0.00 N ATOM 351 CA VAL A 27 -6.581 1.145 1.953 1.00 0.00 C ATOM 352 C VAL A 27 -5.402 2.053 1.632 1.00 0.00 C ATOM 353 O VAL A 27 -5.499 3.277 1.747 1.00 0.00 O ATOM 354 CB VAL A 27 -7.622 1.258 0.819 1.00 0.00 C ATOM 355 CG1 VAL A 27 -7.004 0.946 -0.535 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.811 0.351 1.087 1.00 0.00 C ATOM 0 H VAL A 27 -7.616 2.417 3.245 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.247 0.110 2.023 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.973 2.290 0.795 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.764 1.035 -1.311 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.196 1.649 -0.737 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.608 -0.070 -0.529 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.532 0.447 0.275 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.473 -0.683 1.152 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.283 0.638 2.027 1.00 0.00 H new ATOM 366 N GLY A 28 -4.297 1.453 1.241 1.00 0.00 N ATOM 367 CA GLY A 28 -3.122 2.207 0.897 1.00 0.00 C ATOM 368 C GLY A 28 -2.372 1.550 -0.234 1.00 0.00 C ATOM 369 O GLY A 28 -2.720 0.446 -0.652 1.00 0.00 O ATOM 0 H GLY A 28 -4.193 0.442 1.155 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.406 3.220 0.610 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.472 2.293 1.768 1.00 0.00 H new ATOM 373 N ILE A 29 -1.358 2.218 -0.732 1.00 0.00 N ATOM 374 CA ILE A 29 -0.554 1.688 -1.820 1.00 0.00 C ATOM 375 C ILE A 29 0.916 1.674 -1.442 1.00 0.00 C ATOM 376 O ILE A 29 1.430 2.614 -0.834 1.00 0.00 O ATOM 377 CB ILE A 29 -0.762 2.474 -3.138 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.423 2.290 -4.095 1.00 0.00 C ATOM 379 CG2 ILE A 29 -1.002 3.953 -2.858 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.169 2.826 -5.489 1.00 0.00 C ATOM 0 H ILE A 29 -1.065 3.137 -0.401 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.887 0.665 -1.994 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.649 2.068 -3.625 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.297 2.789 -3.677 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.664 1.229 -4.162 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.145 4.483 -3.800 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.892 4.066 -2.239 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.141 4.369 -2.335 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.050 2.661 -6.109 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.685 2.310 -5.927 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.041 3.894 -5.435 1.00 0.00 H new ATOM 392 N CYS A 30 1.572 0.588 -1.791 1.00 0.00 N ATOM 393 CA CYS A 30 2.988 0.427 -1.494 1.00 0.00 C ATOM 394 C CYS A 30 3.843 1.144 -2.517 1.00 0.00 C ATOM 395 O CYS A 30 3.495 1.245 -3.694 1.00 0.00 O ATOM 396 CB CYS A 30 3.375 -1.042 -1.414 1.00 0.00 C ATOM 397 SG CYS A 30 2.966 -1.817 0.186 1.00 0.00 S ATOM 0 H CYS A 30 1.151 -0.201 -2.282 1.00 0.00 H new ATOM 0 HA CYS A 30 3.169 0.877 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.870 -1.586 -2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.446 -1.137 -1.591 1.00 0.00 H new ATOM 402 N SER A 31 4.961 1.638 -2.040 1.00 0.00 N ATOM 403 CA SER A 31 5.901 2.371 -2.859 1.00 0.00 C ATOM 404 C SER A 31 7.180 1.559 -3.055 1.00 0.00 C ATOM 405 O SER A 31 7.258 0.418 -2.601 1.00 0.00 O ATOM 406 CB SER A 31 6.175 3.711 -2.179 1.00 0.00 C ATOM 407 OG SER A 31 5.008 4.161 -1.528 1.00 0.00 O ATOM 0 H SER A 31 5.247 1.543 -1.066 1.00 0.00 H new ATOM 0 HA SER A 31 5.489 2.552 -3.852 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.987 3.605 -1.459 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.497 4.445 -2.917 1.00 0.00 H new ATOM 0 HG SER A 31 5.101 5.112 -1.311 1.00 0.00 H new ATOM 413 N SER A 32 8.166 2.139 -3.737 1.00 0.00 N ATOM 414 CA SER A 32 9.436 1.464 -4.010 1.00 0.00 C ATOM 415 C SER A 32 10.092 0.927 -2.739 1.00 0.00 C ATOM 416 O SER A 32 10.596 -0.197 -2.719 1.00 0.00 O ATOM 417 CB SER A 32 10.382 2.432 -4.713 1.00 0.00 C ATOM 418 OG SER A 32 9.738 3.034 -5.820 1.00 0.00 O ATOM 0 H SER A 32 8.109 3.085 -4.115 1.00 0.00 H new ATOM 0 HA SER A 32 9.227 0.608 -4.651 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.712 3.200 -4.014 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.273 1.901 -5.047 1.00 0.00 H new ATOM 0 HG SER A 32 9.477 2.342 -6.463 1.00 0.00 H new ATOM 424 N SER A 33 10.078 1.733 -1.695 1.00 0.00 N ATOM 425 CA SER A 33 10.665 1.366 -0.424 1.00 0.00 C ATOM 426 C SER A 33 9.901 2.074 0.678 1.00 0.00 C ATOM 427 O SER A 33 8.955 2.818 0.337 1.00 0.00 O ATOM 428 CB SER A 33 12.149 1.745 -0.388 1.00 0.00 C ATOM 429 OG SER A 33 12.844 1.176 -1.487 1.00 0.00 O ATOM 430 OXT SER A 33 10.227 1.881 1.864 1.00 0.00 O ATOM 0 H SER A 33 9.658 2.662 -1.706 1.00 0.00 H new ATOM 0 HA SER A 33 10.599 0.287 -0.281 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.252 2.830 -0.410 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.594 1.401 0.546 1.00 0.00 H new ATOM 0 HG SER A 33 13.789 1.432 -1.445 1.00 0.00 H new