USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0.151 K(o=0.15,f=-2.5!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 35:sc= 0.203 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.817 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 3.096 8.780 -0.766 1.00 0.00 N ATOM 26 CA CYS A 2 2.728 7.352 -0.497 1.00 0.00 C ATOM 27 C CYS A 2 1.438 6.971 -1.239 1.00 0.00 C ATOM 28 O CYS A 2 0.753 7.811 -1.793 1.00 0.00 O ATOM 29 CB CYS A 2 2.533 7.247 1.024 1.00 0.00 C ATOM 30 SG CYS A 2 1.398 8.533 1.621 1.00 0.00 S ATOM 0 HA CYS A 2 3.502 6.669 -0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.139 6.263 1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.496 7.344 1.526 1.00 0.00 H new ATOM 35 N LEU A 3 1.113 5.700 -1.256 1.00 0.00 N ATOM 36 CA LEU A 3 -0.125 5.239 -1.960 1.00 0.00 C ATOM 37 C LEU A 3 -1.372 5.610 -1.149 1.00 0.00 C ATOM 38 O LEU A 3 -1.395 5.437 0.054 1.00 0.00 O ATOM 39 CB LEU A 3 0.011 3.718 -2.056 1.00 0.00 C ATOM 40 CG LEU A 3 1.203 3.359 -2.947 1.00 0.00 C ATOM 41 CD1 LEU A 3 1.985 2.208 -2.314 1.00 0.00 C ATOM 42 CD2 LEU A 3 0.700 2.936 -4.330 1.00 0.00 C ATOM 0 H LEU A 3 1.655 4.959 -0.810 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.232 5.704 -2.940 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.147 3.292 -1.062 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.903 3.287 -2.465 1.00 0.00 H new ATOM 0 HG LEU A 3 1.854 4.227 -3.049 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.834 1.952 -2.948 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.345 2.510 -1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.335 1.339 -2.211 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.549 2.681 -4.964 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.048 2.068 -4.230 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.144 3.758 -4.782 1.00 0.00 H new ATOM 54 N PRO A 4 -2.377 6.100 -1.835 1.00 0.00 N ATOM 55 CA PRO A 4 -3.642 6.493 -1.160 1.00 0.00 C ATOM 56 C PRO A 4 -4.369 5.258 -0.612 1.00 0.00 C ATOM 57 O PRO A 4 -4.067 4.142 -0.994 1.00 0.00 O ATOM 58 CB PRO A 4 -4.447 7.169 -2.270 1.00 0.00 C ATOM 59 CG PRO A 4 -3.897 6.604 -3.539 1.00 0.00 C ATOM 60 CD PRO A 4 -2.440 6.325 -3.287 1.00 0.00 C ATOM 0 HA PRO A 4 -3.486 7.147 -0.302 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.512 6.957 -2.172 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.333 8.253 -2.237 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.424 5.692 -3.818 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.020 7.308 -4.362 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.097 5.453 -3.843 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.813 7.163 -3.590 1.00 0.00 H new ATOM 68 N PRO A 5 -5.303 5.498 0.276 1.00 0.00 N ATOM 69 CA PRO A 5 -6.074 4.387 0.890 1.00 0.00 C ATOM 70 C PRO A 5 -7.003 3.746 -0.147 1.00 0.00 C ATOM 71 O PRO A 5 -7.709 4.424 -0.869 1.00 0.00 O ATOM 72 CB PRO A 5 -6.870 5.068 2.001 1.00 0.00 C ATOM 73 CG PRO A 5 -6.977 6.497 1.573 1.00 0.00 C ATOM 74 CD PRO A 5 -5.732 6.808 0.786 1.00 0.00 C ATOM 0 HA PRO A 5 -5.443 3.582 1.266 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.855 4.615 2.117 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.363 4.980 2.962 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.868 6.653 0.965 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.062 7.155 2.438 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.936 7.506 -0.026 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.966 7.264 1.413 1.00 0.00 H new ATOM 82 N GLY A 6 -6.991 2.440 -0.230 1.00 0.00 N ATOM 83 CA GLY A 6 -7.855 1.736 -1.221 1.00 0.00 C ATOM 84 C GLY A 6 -6.967 0.987 -2.220 1.00 0.00 C ATOM 85 O GLY A 6 -7.317 -0.078 -2.694 1.00 0.00 O ATOM 0 H GLY A 6 -6.416 1.829 0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.519 1.038 -0.711 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.487 2.453 -1.744 1.00 0.00 H new ATOM 89 N LYS A 7 -5.816 1.536 -2.539 1.00 0.00 N ATOM 90 CA LYS A 7 -4.893 0.859 -3.504 1.00 0.00 C ATOM 91 C LYS A 7 -4.490 -0.524 -2.969 1.00 0.00 C ATOM 92 O LYS A 7 -4.551 -0.767 -1.780 1.00 0.00 O ATOM 93 CB LYS A 7 -3.665 1.773 -3.593 1.00 0.00 C ATOM 94 CG LYS A 7 -3.972 2.956 -4.515 1.00 0.00 C ATOM 95 CD LYS A 7 -2.897 3.051 -5.604 1.00 0.00 C ATOM 96 CE LYS A 7 -3.565 3.010 -6.982 1.00 0.00 C ATOM 97 NZ LYS A 7 -2.448 3.129 -7.961 1.00 0.00 N ATOM 0 H LYS A 7 -5.477 2.425 -2.171 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.358 0.705 -4.478 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.394 2.133 -2.600 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.810 1.214 -3.974 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.955 2.830 -4.970 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.003 3.881 -3.939 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.329 3.974 -5.490 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.190 2.227 -5.506 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.117 2.081 -7.125 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.279 3.825 -7.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.830 3.108 -8.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.945 4.026 -7.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.788 2.336 -7.833 1.00 0.00 H new ATOM 111 N PRO A 8 -4.100 -1.391 -3.872 1.00 0.00 N ATOM 112 CA PRO A 8 -3.692 -2.765 -3.482 1.00 0.00 C ATOM 113 C PRO A 8 -2.310 -2.762 -2.814 1.00 0.00 C ATOM 114 O PRO A 8 -1.599 -1.773 -2.832 1.00 0.00 O ATOM 115 CB PRO A 8 -3.648 -3.513 -4.812 1.00 0.00 C ATOM 116 CG PRO A 8 -3.411 -2.459 -5.847 1.00 0.00 C ATOM 117 CD PRO A 8 -4.000 -1.176 -5.322 1.00 0.00 C ATOM 0 HA PRO A 8 -4.370 -3.218 -2.758 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.852 -4.258 -4.819 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.582 -4.043 -4.997 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.344 -2.342 -6.039 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.877 -2.737 -6.792 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.364 -0.322 -5.555 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.977 -0.976 -5.763 1.00 0.00 H new ATOM 125 N CYS A 9 -1.929 -3.871 -2.233 1.00 0.00 N ATOM 126 CA CYS A 9 -0.597 -3.970 -1.562 1.00 0.00 C ATOM 127 C CYS A 9 -0.021 -5.374 -1.778 1.00 0.00 C ATOM 128 O CYS A 9 -0.748 -6.350 -1.827 1.00 0.00 O ATOM 129 CB CYS A 9 -0.878 -3.710 -0.080 1.00 0.00 C ATOM 130 SG CYS A 9 0.599 -4.083 0.902 1.00 0.00 S ATOM 0 H CYS A 9 -2.490 -4.722 -2.194 1.00 0.00 H new ATOM 0 HA CYS A 9 0.131 -3.261 -1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.170 -2.670 0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.713 -4.326 0.254 1.00 0.00 H new ATOM 135 N TYR A 10 1.274 -5.484 -1.923 1.00 0.00 N ATOM 136 CA TYR A 10 1.895 -6.827 -2.154 1.00 0.00 C ATOM 137 C TYR A 10 2.442 -7.408 -0.840 1.00 0.00 C ATOM 138 O TYR A 10 3.640 -7.472 -0.629 1.00 0.00 O ATOM 139 CB TYR A 10 3.023 -6.578 -3.161 1.00 0.00 C ATOM 140 CG TYR A 10 2.435 -6.117 -4.478 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.599 -6.970 -5.210 1.00 0.00 C ATOM 142 CD2 TYR A 10 2.724 -4.835 -4.962 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.053 -6.540 -6.426 1.00 0.00 C ATOM 144 CE2 TYR A 10 2.178 -4.406 -6.176 1.00 0.00 C ATOM 145 CZ TYR A 10 1.342 -5.258 -6.908 1.00 0.00 C ATOM 146 OH TYR A 10 0.804 -4.834 -8.107 1.00 0.00 O ATOM 0 H TYR A 10 1.930 -4.704 -1.892 1.00 0.00 H new ATOM 0 HA TYR A 10 1.173 -7.553 -2.529 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.710 -5.825 -2.774 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.601 -7.491 -3.309 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.376 -7.959 -4.837 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.369 -4.177 -4.398 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.409 -7.197 -6.992 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.401 -3.417 -6.549 1.00 0.00 H new ATOM 0 HH TYR A 10 1.104 -3.920 -8.295 1.00 0.00 H new ATOM 156 N GLY A 11 1.566 -7.842 0.035 1.00 0.00 N ATOM 157 CA GLY A 11 2.011 -8.435 1.336 1.00 0.00 C ATOM 158 C GLY A 11 2.903 -7.445 2.096 1.00 0.00 C ATOM 159 O GLY A 11 2.683 -6.248 2.065 1.00 0.00 O ATOM 0 H GLY A 11 0.555 -7.810 -0.098 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.142 -8.692 1.942 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.557 -9.361 1.154 1.00 0.00 H new ATOM 163 N ALA A 12 3.908 -7.942 2.777 1.00 0.00 N ATOM 164 CA ALA A 12 4.821 -7.038 3.543 1.00 0.00 C ATOM 165 C ALA A 12 6.204 -6.978 2.874 1.00 0.00 C ATOM 166 O ALA A 12 7.215 -6.830 3.537 1.00 0.00 O ATOM 167 CB ALA A 12 4.918 -7.666 4.939 1.00 0.00 C ATOM 0 H ALA A 12 4.135 -8.935 2.835 1.00 0.00 H new ATOM 0 HA ALA A 12 4.451 -6.014 3.582 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.573 -7.060 5.566 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.926 -7.711 5.388 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.325 -8.674 4.857 1.00 0.00 H new ATOM 173 N THR A 13 6.257 -7.089 1.568 1.00 0.00 N ATOM 174 CA THR A 13 7.572 -7.037 0.863 1.00 0.00 C ATOM 175 C THR A 13 7.470 -6.143 -0.382 1.00 0.00 C ATOM 176 O THR A 13 7.173 -6.606 -1.469 1.00 0.00 O ATOM 177 CB THR A 13 7.880 -8.488 0.474 1.00 0.00 C ATOM 178 OG1 THR A 13 7.869 -9.303 1.639 1.00 0.00 O ATOM 179 CG2 THR A 13 9.260 -8.563 -0.182 1.00 0.00 C ATOM 0 H THR A 13 5.446 -7.213 0.962 1.00 0.00 H new ATOM 0 HA THR A 13 8.360 -6.616 1.488 1.00 0.00 H new ATOM 0 HB THR A 13 7.124 -8.841 -0.228 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.064 -10.231 1.391 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.476 -9.595 -0.457 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.273 -7.939 -1.075 1.00 0.00 H new ATOM 0 HG23 THR A 13 10.016 -8.208 0.519 1.00 0.00 H new ATOM 187 N GLN A 14 7.719 -4.868 -0.227 1.00 0.00 N ATOM 188 CA GLN A 14 7.645 -3.932 -1.393 1.00 0.00 C ATOM 189 C GLN A 14 8.447 -2.658 -1.099 1.00 0.00 C ATOM 190 O GLN A 14 8.531 -2.213 0.031 1.00 0.00 O ATOM 191 CB GLN A 14 6.155 -3.609 -1.575 1.00 0.00 C ATOM 192 CG GLN A 14 5.580 -2.991 -0.292 1.00 0.00 C ATOM 193 CD GLN A 14 4.078 -2.733 -0.468 1.00 0.00 C ATOM 194 OE1 GLN A 14 3.462 -3.226 -1.396 1.00 0.00 O ATOM 195 NE2 GLN A 14 3.453 -1.973 0.390 1.00 0.00 N ATOM 0 H GLN A 14 7.971 -4.432 0.660 1.00 0.00 H new ATOM 0 HA GLN A 14 8.067 -4.373 -2.296 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.025 -2.919 -2.408 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.607 -4.518 -1.826 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.747 -3.661 0.552 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.095 -2.057 -0.065 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.963 -1.557 1.169 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.455 -1.795 0.281 1.00 0.00 H new ATOM 204 N LYS A 15 9.036 -2.066 -2.111 1.00 0.00 N ATOM 205 CA LYS A 15 9.832 -0.817 -1.894 1.00 0.00 C ATOM 206 C LYS A 15 8.956 0.438 -2.067 1.00 0.00 C ATOM 207 O LYS A 15 9.454 1.516 -2.328 1.00 0.00 O ATOM 208 CB LYS A 15 10.944 -0.862 -2.951 1.00 0.00 C ATOM 209 CG LYS A 15 12.310 -0.933 -2.258 1.00 0.00 C ATOM 210 CD LYS A 15 13.119 -2.102 -2.829 1.00 0.00 C ATOM 211 CE LYS A 15 13.961 -2.742 -1.718 1.00 0.00 C ATOM 212 NZ LYS A 15 15.321 -2.142 -1.858 1.00 0.00 N ATOM 0 H LYS A 15 9.000 -2.394 -3.076 1.00 0.00 H new ATOM 0 HA LYS A 15 10.234 -0.765 -0.882 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.808 -1.728 -3.599 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.892 0.023 -3.586 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.851 0.002 -2.404 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.177 -1.061 -1.184 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.448 -2.844 -3.262 1.00 0.00 H new ATOM 0 HD3 LYS A 15 13.767 -1.750 -3.632 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.539 -2.534 -0.735 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.996 -3.826 -1.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.950 -2.535 -1.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.702 -2.362 -2.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 15.259 -1.110 -1.742 1.00 0.00 H new ATOM 226 N ILE A 16 7.663 0.305 -1.906 1.00 0.00 N ATOM 227 CA ILE A 16 6.759 1.491 -2.044 1.00 0.00 C ATOM 228 C ILE A 16 6.004 1.732 -0.724 1.00 0.00 C ATOM 229 O ILE A 16 5.301 0.863 -0.243 1.00 0.00 O ATOM 230 CB ILE A 16 5.796 1.153 -3.195 1.00 0.00 C ATOM 231 CG1 ILE A 16 4.897 2.364 -3.474 1.00 0.00 C ATOM 232 CG2 ILE A 16 4.922 -0.054 -2.830 1.00 0.00 C ATOM 233 CD1 ILE A 16 5.745 3.542 -3.968 1.00 0.00 C ATOM 0 H ILE A 16 7.193 -0.573 -1.685 1.00 0.00 H new ATOM 0 HA ILE A 16 7.308 2.407 -2.260 1.00 0.00 H new ATOM 0 HB ILE A 16 6.380 0.908 -4.082 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.147 2.106 -4.222 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.360 2.646 -2.568 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.247 -0.278 -3.656 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.558 -0.918 -2.636 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.339 0.175 -1.938 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.099 4.398 -4.164 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.478 3.807 -3.206 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.261 3.259 -4.885 1.00 0.00 H new ATOM 245 N PRO A 17 6.198 2.906 -0.170 1.00 0.00 N ATOM 246 CA PRO A 17 5.549 3.266 1.120 1.00 0.00 C ATOM 247 C PRO A 17 4.066 3.609 0.931 1.00 0.00 C ATOM 248 O PRO A 17 3.718 4.492 0.169 1.00 0.00 O ATOM 249 CB PRO A 17 6.319 4.503 1.572 1.00 0.00 C ATOM 250 CG PRO A 17 6.854 5.111 0.314 1.00 0.00 C ATOM 251 CD PRO A 17 7.034 4.000 -0.685 1.00 0.00 C ATOM 0 HA PRO A 17 5.576 2.446 1.838 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.669 5.200 2.101 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.126 4.237 2.255 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.166 5.864 -0.070 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.803 5.613 0.504 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.717 4.307 -1.682 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.079 3.700 -0.761 1.00 0.00 H new ATOM 259 N CYS A 18 3.195 2.940 1.645 1.00 0.00 N ATOM 260 CA CYS A 18 1.737 3.251 1.537 1.00 0.00 C ATOM 261 C CYS A 18 1.379 4.322 2.574 1.00 0.00 C ATOM 262 O CYS A 18 1.976 4.390 3.634 1.00 0.00 O ATOM 263 CB CYS A 18 1.009 1.937 1.835 1.00 0.00 C ATOM 264 SG CYS A 18 0.614 1.110 0.274 1.00 0.00 S ATOM 0 H CYS A 18 3.431 2.192 2.298 1.00 0.00 H new ATOM 0 HA CYS A 18 1.459 3.634 0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.634 1.293 2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.096 2.132 2.398 1.00 0.00 H new ATOM 269 N CYS A 19 0.423 5.166 2.278 1.00 0.00 N ATOM 270 CA CYS A 19 0.045 6.241 3.252 1.00 0.00 C ATOM 271 C CYS A 19 -0.434 5.622 4.574 1.00 0.00 C ATOM 272 O CYS A 19 -0.157 6.137 5.641 1.00 0.00 O ATOM 273 CB CYS A 19 -1.081 7.030 2.577 1.00 0.00 C ATOM 274 SG CYS A 19 -0.443 7.875 1.104 1.00 0.00 S ATOM 0 H CYS A 19 -0.111 5.160 1.409 1.00 0.00 H new ATOM 0 HA CYS A 19 0.890 6.884 3.497 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.892 6.357 2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.496 7.758 3.274 1.00 0.00 H new ATOM 279 N GLY A 20 -1.136 4.517 4.510 1.00 0.00 N ATOM 280 CA GLY A 20 -1.617 3.853 5.758 1.00 0.00 C ATOM 281 C GLY A 20 -0.794 2.582 5.992 1.00 0.00 C ATOM 282 O GLY A 20 0.418 2.632 6.091 1.00 0.00 O ATOM 0 H GLY A 20 -1.397 4.046 3.644 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.517 4.529 6.607 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.675 3.606 5.670 1.00 0.00 H new ATOM 286 N VAL A 21 -1.441 1.444 6.068 1.00 0.00 N ATOM 287 CA VAL A 21 -0.694 0.163 6.282 1.00 0.00 C ATOM 288 C VAL A 21 -1.198 -0.901 5.301 1.00 0.00 C ATOM 289 O VAL A 21 -2.133 -0.677 4.555 1.00 0.00 O ATOM 290 CB VAL A 21 -0.977 -0.274 7.732 1.00 0.00 C ATOM 291 CG1 VAL A 21 0.187 -1.129 8.241 1.00 0.00 C ATOM 292 CG2 VAL A 21 -1.135 0.949 8.646 1.00 0.00 C ATOM 0 H VAL A 21 -2.453 1.346 5.991 1.00 0.00 H new ATOM 0 HA VAL A 21 0.375 0.293 6.115 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.903 -0.849 7.747 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.011 -1.439 9.267 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.294 -2.011 7.609 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.108 -0.546 8.210 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.334 0.618 9.665 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.218 1.537 8.628 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.965 1.561 8.294 1.00 0.00 H new ATOM 302 N CYS A 22 -0.586 -2.055 5.296 1.00 0.00 N ATOM 303 CA CYS A 22 -1.025 -3.136 4.361 1.00 0.00 C ATOM 304 C CYS A 22 -1.952 -4.127 5.080 1.00 0.00 C ATOM 305 O CYS A 22 -1.529 -4.872 5.945 1.00 0.00 O ATOM 306 CB CYS A 22 0.261 -3.830 3.903 1.00 0.00 C ATOM 307 SG CYS A 22 -0.123 -4.985 2.561 1.00 0.00 S ATOM 0 H CYS A 22 0.200 -2.298 5.899 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.588 -2.737 3.517 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.986 -3.090 3.564 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.716 -4.363 4.737 1.00 0.00 H new ATOM 312 N SER A 23 -3.212 -4.136 4.721 1.00 0.00 N ATOM 313 CA SER A 23 -4.179 -5.076 5.368 1.00 0.00 C ATOM 314 C SER A 23 -5.012 -5.790 4.296 1.00 0.00 C ATOM 315 O SER A 23 -5.566 -5.166 3.412 1.00 0.00 O ATOM 316 CB SER A 23 -5.070 -4.192 6.248 1.00 0.00 C ATOM 317 OG SER A 23 -5.623 -3.140 5.465 1.00 0.00 O ATOM 0 H SER A 23 -3.614 -3.531 4.005 1.00 0.00 H new ATOM 0 HA SER A 23 -3.679 -5.850 5.951 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.868 -4.788 6.689 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.488 -3.778 7.072 1.00 0.00 H new ATOM 0 HG SER A 23 -5.809 -3.468 4.561 1.00 0.00 H new ATOM 323 N HIS A 24 -5.089 -7.102 4.367 1.00 0.00 N ATOM 324 CA HIS A 24 -5.871 -7.888 3.353 1.00 0.00 C ATOM 325 C HIS A 24 -5.371 -7.578 1.932 1.00 0.00 C ATOM 326 O HIS A 24 -6.142 -7.515 0.994 1.00 0.00 O ATOM 327 CB HIS A 24 -7.333 -7.447 3.529 1.00 0.00 C ATOM 328 CG HIS A 24 -7.843 -7.906 4.870 1.00 0.00 C ATOM 329 ND1 HIS A 24 -8.443 -9.144 5.049 1.00 0.00 N ATOM 330 CD2 HIS A 24 -7.845 -7.306 6.105 1.00 0.00 C ATOM 331 CE1 HIS A 24 -8.779 -9.246 6.348 1.00 0.00 C ATOM 332 NE2 HIS A 24 -8.437 -8.152 7.038 1.00 0.00 N ATOM 0 H HIS A 24 -4.640 -7.665 5.089 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.759 -8.963 3.496 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.408 -6.362 3.452 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.948 -7.866 2.732 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -7.447 -6.325 6.320 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.266 -10.107 6.781 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.579 -7.976 8.033 1.00 0.00 H new ATOM 340 N ASN A 25 -4.077 -7.389 1.780 1.00 0.00 N ATOM 341 CA ASN A 25 -3.481 -7.076 0.437 1.00 0.00 C ATOM 342 C ASN A 25 -3.922 -5.687 -0.054 1.00 0.00 C ATOM 343 O ASN A 25 -3.926 -5.414 -1.238 1.00 0.00 O ATOM 344 CB ASN A 25 -3.978 -8.180 -0.509 1.00 0.00 C ATOM 345 CG ASN A 25 -2.834 -8.624 -1.426 1.00 0.00 C ATOM 346 OD1 ASN A 25 -1.844 -9.156 -0.966 1.00 0.00 O ATOM 347 ND2 ASN A 25 -2.927 -8.424 -2.714 1.00 0.00 N ATOM 0 H ASN A 25 -3.400 -7.439 2.541 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.392 -7.050 0.481 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.346 -9.029 0.068 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -4.814 -7.813 -1.105 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.169 -8.715 -3.331 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.758 -7.977 -3.102 1.00 0.00 H new ATOM 354 N LYS A 26 -4.280 -4.808 0.853 1.00 0.00 N ATOM 355 CA LYS A 26 -4.711 -3.427 0.460 1.00 0.00 C ATOM 356 C LYS A 26 -3.909 -2.387 1.254 1.00 0.00 C ATOM 357 O LYS A 26 -3.182 -2.723 2.168 1.00 0.00 O ATOM 358 CB LYS A 26 -6.199 -3.323 0.836 1.00 0.00 C ATOM 359 CG LYS A 26 -6.943 -4.631 0.521 1.00 0.00 C ATOM 360 CD LYS A 26 -6.995 -4.869 -0.994 1.00 0.00 C ATOM 361 CE LYS A 26 -7.628 -3.661 -1.685 1.00 0.00 C ATOM 362 NZ LYS A 26 -8.603 -4.231 -2.661 1.00 0.00 N ATOM 0 H LYS A 26 -4.292 -4.990 1.857 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.548 -3.245 -0.602 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.294 -3.094 1.897 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.658 -2.499 0.290 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.443 -5.467 1.009 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.955 -4.586 0.923 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.989 -5.035 -1.380 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.572 -5.768 -1.211 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.126 -3.012 -0.965 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.874 -3.057 -2.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.075 -3.458 -3.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.100 -4.838 -3.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.314 -4.795 -2.153 1.00 0.00 H new ATOM 376 N CYS A 27 -4.048 -1.129 0.921 1.00 0.00 N ATOM 377 CA CYS A 27 -3.309 -0.061 1.665 1.00 0.00 C ATOM 378 C CYS A 27 -4.289 0.998 2.168 1.00 0.00 C ATOM 379 O CYS A 27 -5.038 1.567 1.401 1.00 0.00 O ATOM 380 CB CYS A 27 -2.340 0.550 0.653 1.00 0.00 C ATOM 381 SG CYS A 27 -0.744 -0.299 0.771 1.00 0.00 S ATOM 0 H CYS A 27 -4.643 -0.793 0.164 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.784 -0.458 2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.742 0.456 -0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.215 1.615 0.848 1.00 0.00 H new ATOM 386 N THR A 28 -4.289 1.264 3.447 1.00 0.00 N ATOM 387 CA THR A 28 -5.227 2.294 4.003 1.00 0.00 C ATOM 388 C THR A 28 -4.564 3.686 3.996 1.00 0.00 C ATOM 389 O THR A 28 -3.789 3.954 3.091 1.00 0.00 O ATOM 390 CB THR A 28 -5.531 1.827 5.433 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.315 1.568 6.125 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.377 0.551 5.386 1.00 0.00 C ATOM 393 OXT THR A 28 -4.852 4.468 4.892 1.00 0.00 O ATOM 0 H THR A 28 -3.682 0.815 4.133 1.00 0.00 H new ATOM 0 HA THR A 28 -6.138 2.388 3.412 1.00 0.00 H new ATOM 0 HB THR A 28 -6.081 2.609 5.957 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.515 1.272 7.038 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.593 0.220 6.402 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.312 0.754 4.864 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.829 -0.230 4.858 1.00 0.00 H new