USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 199 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 CYS SG : rot -10:sc= 0.109 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= 0.798 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.05 K(o=-6.3,f=-11!) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 X(o=-6.3,f=-6.3) USER MOD Set 1.5: A 35 HIS :FLIP no HD1:sc= -6.17! C(o=-7.6!,f=-6.3!) USER MOD Single : A 11 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.711) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -126:sc= 0.269 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.117 K(o=-0.12,f=-2!) USER MOD Single : A 30 THR OG1 : rot 71:sc= 1.15 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.760 -6.553 -8.536 1.00 0.00 N ATOM 103 CA LYS A 11 -2.987 -7.208 -7.487 1.00 0.00 C ATOM 104 C LYS A 11 -3.875 -7.562 -6.298 1.00 0.00 C ATOM 105 O LYS A 11 -4.903 -6.932 -6.051 1.00 0.00 O ATOM 106 CB LYS A 11 -1.841 -6.303 -7.030 1.00 0.00 C ATOM 107 CG LYS A 11 -0.812 -6.031 -8.113 1.00 0.00 C ATOM 108 CD LYS A 11 -0.031 -7.285 -8.469 1.00 0.00 C ATOM 109 CE LYS A 11 0.830 -7.074 -9.705 1.00 0.00 C ATOM 110 NZ LYS A 11 1.655 -8.273 -10.018 1.00 0.00 N ATOM 0 HA LYS A 11 -2.573 -8.130 -7.896 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.253 -5.354 -6.686 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.344 -6.763 -6.176 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.312 -5.648 -9.003 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.124 -5.256 -7.775 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.601 -7.572 -7.629 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.723 -8.109 -8.643 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.191 -6.840 -10.557 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.482 -6.215 -9.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.618 -7.975 -10.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.695 -8.894 -9.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.229 -8.789 -10.814 1.00 0.00 H new ATOM 124 N PRO A 12 -3.469 -8.593 -5.542 1.00 0.00 N ATOM 125 CA PRO A 12 -4.213 -9.052 -4.366 1.00 0.00 C ATOM 126 C PRO A 12 -4.148 -8.055 -3.214 1.00 0.00 C ATOM 127 O PRO A 12 -5.046 -8.005 -2.372 1.00 0.00 O ATOM 128 CB PRO A 12 -3.505 -10.355 -3.985 1.00 0.00 C ATOM 129 CG PRO A 12 -2.124 -10.207 -4.523 1.00 0.00 C ATOM 130 CD PRO A 12 -2.253 -9.389 -5.778 1.00 0.00 C ATOM 0 HA PRO A 12 -5.275 -9.174 -4.578 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.496 -10.499 -2.905 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.008 -11.220 -4.418 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.475 -9.713 -3.800 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.682 -11.180 -4.736 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.381 -8.754 -5.935 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.351 -10.020 -6.661 1.00 0.00 H new ATOM 138 N TYR A 13 -3.082 -7.264 -3.182 1.00 0.00 N ATOM 139 CA TYR A 13 -2.900 -6.269 -2.131 1.00 0.00 C ATOM 140 C TYR A 13 -3.126 -4.860 -2.670 1.00 0.00 C ATOM 141 O TYR A 13 -2.749 -4.547 -3.800 1.00 0.00 O ATOM 142 CB TYR A 13 -1.496 -6.379 -1.533 1.00 0.00 C ATOM 143 CG TYR A 13 -1.177 -7.752 -0.987 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.590 -8.128 0.286 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.462 -8.673 -1.742 1.00 0.00 C ATOM 146 CE1 TYR A 13 -1.300 -9.381 0.790 1.00 0.00 C ATOM 147 CE2 TYR A 13 -0.169 -9.929 -1.246 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.590 -10.278 0.020 1.00 0.00 C ATOM 149 OH TYR A 13 -0.299 -11.528 0.518 1.00 0.00 O ATOM 0 H TYR A 13 -2.331 -7.292 -3.871 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.636 -6.463 -1.351 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.763 -6.122 -2.298 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.392 -5.646 -0.733 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.147 -7.428 0.891 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.129 -8.403 -2.733 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.627 -9.657 1.782 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.387 -10.634 -1.847 1.00 0.00 H new ATOM 0 HH TYR A 13 0.206 -12.037 -0.150 1.00 0.00 H new ATOM 159 N ARG A 14 -3.744 -4.013 -1.853 1.00 0.00 N ATOM 160 CA ARG A 14 -4.021 -2.637 -2.246 1.00 0.00 C ATOM 161 C ARG A 14 -3.828 -1.685 -1.069 1.00 0.00 C ATOM 162 O ARG A 14 -4.151 -2.018 0.071 1.00 0.00 O ATOM 163 CB ARG A 14 -5.448 -2.516 -2.784 1.00 0.00 C ATOM 164 CG ARG A 14 -5.811 -1.111 -3.239 1.00 0.00 C ATOM 165 CD ARG A 14 -6.409 -0.295 -2.104 1.00 0.00 C ATOM 166 NE ARG A 14 -7.664 -0.866 -1.622 1.00 0.00 N ATOM 167 CZ ARG A 14 -8.603 -0.159 -1.003 1.00 0.00 C ATOM 168 NH1 ARG A 14 -8.430 1.139 -0.793 1.00 0.00 N ATOM 169 NH2 ARG A 14 -9.718 -0.750 -0.593 1.00 0.00 N ATOM 0 H ARG A 14 -4.062 -4.256 -0.915 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.318 -2.362 -3.032 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.571 -3.203 -3.621 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.147 -2.830 -2.009 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.921 -0.609 -3.620 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.523 -1.167 -4.063 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.696 -0.241 -1.282 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.582 0.726 -2.444 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.828 -1.862 -1.769 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.574 1.597 -1.107 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.153 1.679 -0.317 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.855 -1.748 -0.753 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.438 -0.206 -0.118 1.00 0.00 H new ATOM 183 N CYS A 15 -3.297 -0.501 -1.354 1.00 0.00 N ATOM 184 CA CYS A 15 -3.059 0.499 -0.320 1.00 0.00 C ATOM 185 C CYS A 15 -4.362 1.180 0.089 1.00 0.00 C ATOM 186 O CYS A 15 -5.008 1.845 -0.720 1.00 0.00 O ATOM 187 CB CYS A 15 -2.058 1.545 -0.815 1.00 0.00 C ATOM 188 SG CYS A 15 -1.351 2.581 0.507 1.00 0.00 S ATOM 0 H CYS A 15 -3.023 -0.210 -2.293 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.645 -0.007 0.552 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.247 1.038 -1.337 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.552 2.189 -1.542 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.998 2.372 1.615 1.00 0.00 H new ATOM 193 N ALA A 16 -4.741 1.008 1.351 1.00 0.00 N ATOM 194 CA ALA A 16 -5.965 1.607 1.869 1.00 0.00 C ATOM 195 C ALA A 16 -5.729 3.049 2.306 1.00 0.00 C ATOM 196 O ALA A 16 -6.370 3.538 3.235 1.00 0.00 O ATOM 197 CB ALA A 16 -6.506 0.784 3.029 1.00 0.00 C ATOM 0 H ALA A 16 -4.218 0.459 2.033 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.703 1.614 1.067 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.420 1.243 3.406 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.723 -0.228 2.687 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.764 0.747 3.826 1.00 0.00 H new ATOM 203 N GLU A 17 -4.804 3.723 1.630 1.00 0.00 N ATOM 204 CA GLU A 17 -4.482 5.109 1.951 1.00 0.00 C ATOM 205 C GLU A 17 -4.523 5.980 0.699 1.00 0.00 C ATOM 206 O GLU A 17 -5.055 7.091 0.719 1.00 0.00 O ATOM 207 CB GLU A 17 -3.101 5.197 2.603 1.00 0.00 C ATOM 208 CG GLU A 17 -3.082 4.744 4.053 1.00 0.00 C ATOM 209 CD GLU A 17 -1.868 5.250 4.807 1.00 0.00 C ATOM 210 OE1 GLU A 17 -0.735 4.907 4.408 1.00 0.00 O ATOM 211 OE2 GLU A 17 -2.050 5.991 5.796 1.00 0.00 O ATOM 0 H GLU A 17 -4.265 3.332 0.857 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.230 5.477 2.653 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.400 4.589 2.032 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.748 6.227 2.548 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.986 5.094 4.551 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.100 3.655 4.090 1.00 0.00 H new ATOM 218 N CYS A 18 -3.956 5.470 -0.389 1.00 0.00 N ATOM 219 CA CYS A 18 -3.926 6.200 -1.651 1.00 0.00 C ATOM 220 C CYS A 18 -4.662 5.430 -2.743 1.00 0.00 C ATOM 221 O CYS A 18 -5.506 5.984 -3.447 1.00 0.00 O ATOM 222 CB CYS A 18 -2.480 6.458 -2.080 1.00 0.00 C ATOM 223 SG CYS A 18 -1.461 4.953 -2.204 1.00 0.00 S ATOM 0 H CYS A 18 -3.511 4.553 -0.422 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.430 7.155 -1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.484 6.962 -3.046 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.017 7.140 -1.367 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.580 4.257 -1.112 1.00 0.00 H new ATOM 228 N GLY A 19 -4.336 4.148 -2.878 1.00 0.00 N ATOM 229 CA GLY A 19 -4.976 3.323 -3.886 1.00 0.00 C ATOM 230 C GLY A 19 -3.984 2.746 -4.878 1.00 0.00 C ATOM 231 O GLY A 19 -4.085 2.990 -6.080 1.00 0.00 O ATOM 0 H GLY A 19 -3.641 3.666 -2.308 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.513 2.509 -3.398 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.717 3.917 -4.421 1.00 0.00 H new ATOM 235 N LYS A 20 -3.023 1.981 -4.373 1.00 0.00 N ATOM 236 CA LYS A 20 -2.008 1.368 -5.222 1.00 0.00 C ATOM 237 C LYS A 20 -2.138 -0.152 -5.215 1.00 0.00 C ATOM 238 O LYS A 20 -2.877 -0.717 -4.409 1.00 0.00 O ATOM 239 CB LYS A 20 -0.609 1.773 -4.753 1.00 0.00 C ATOM 240 CG LYS A 20 0.434 1.747 -5.857 1.00 0.00 C ATOM 241 CD LYS A 20 1.620 2.638 -5.525 1.00 0.00 C ATOM 242 CE LYS A 20 2.823 2.311 -6.396 1.00 0.00 C ATOM 243 NZ LYS A 20 3.548 1.105 -5.910 1.00 0.00 N ATOM 0 H LYS A 20 -2.925 1.770 -3.380 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.160 1.723 -6.241 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.653 2.777 -4.330 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.295 1.103 -3.952 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.778 0.724 -6.010 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.018 2.075 -6.793 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.342 3.683 -5.664 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.886 2.516 -4.475 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.495 2.148 -7.423 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.503 3.163 -6.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.552 1.337 -5.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.135 0.792 -5.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.464 0.343 -6.612 1.00 0.00 H new ATOM 257 N ALA A 21 -1.413 -0.808 -6.116 1.00 0.00 N ATOM 258 CA ALA A 21 -1.446 -2.262 -6.210 1.00 0.00 C ATOM 259 C ALA A 21 -0.097 -2.866 -5.835 1.00 0.00 C ATOM 260 O ALA A 21 0.954 -2.327 -6.182 1.00 0.00 O ATOM 261 CB ALA A 21 -1.846 -2.691 -7.614 1.00 0.00 C ATOM 0 H ALA A 21 -0.796 -0.355 -6.791 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.190 -2.631 -5.503 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.867 -3.779 -7.670 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.835 -2.297 -7.847 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.123 -2.304 -8.332 1.00 0.00 H new ATOM 267 N PHE A 22 -0.133 -3.988 -5.124 1.00 0.00 N ATOM 268 CA PHE A 22 1.087 -4.665 -4.700 1.00 0.00 C ATOM 269 C PHE A 22 0.932 -6.179 -4.800 1.00 0.00 C ATOM 270 O PHE A 22 -0.085 -6.740 -4.389 1.00 0.00 O ATOM 271 CB PHE A 22 1.441 -4.271 -3.264 1.00 0.00 C ATOM 272 CG PHE A 22 1.738 -2.808 -3.100 1.00 0.00 C ATOM 273 CD1 PHE A 22 3.019 -2.320 -3.303 1.00 0.00 C ATOM 274 CD2 PHE A 22 0.736 -1.920 -2.741 1.00 0.00 C ATOM 275 CE1 PHE A 22 3.295 -0.974 -3.153 1.00 0.00 C ATOM 276 CE2 PHE A 22 1.007 -0.574 -2.590 1.00 0.00 C ATOM 277 CZ PHE A 22 2.288 -0.100 -2.795 1.00 0.00 C ATOM 0 H PHE A 22 -0.994 -4.448 -4.829 1.00 0.00 H new ATOM 0 HA PHE A 22 1.894 -4.356 -5.364 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.614 -4.542 -2.607 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.307 -4.848 -2.940 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.811 -2.999 -3.582 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.267 -2.284 -2.578 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.297 -0.606 -3.316 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.217 0.108 -2.312 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.501 0.952 -2.676 1.00 0.00 H new ATOM 287 N THR A 23 1.947 -6.837 -5.351 1.00 0.00 N ATOM 288 CA THR A 23 1.924 -8.286 -5.508 1.00 0.00 C ATOM 289 C THR A 23 2.097 -8.987 -4.166 1.00 0.00 C ATOM 290 O THR A 23 1.582 -10.086 -3.957 1.00 0.00 O ATOM 291 CB THR A 23 3.028 -8.764 -6.470 1.00 0.00 C ATOM 292 OG1 THR A 23 2.992 -10.191 -6.586 1.00 0.00 O ATOM 293 CG2 THR A 23 4.400 -8.324 -5.982 1.00 0.00 C ATOM 0 H THR A 23 2.796 -6.389 -5.696 1.00 0.00 H new ATOM 0 HA THR A 23 0.951 -8.543 -5.926 1.00 0.00 H new ATOM 0 HB THR A 23 2.847 -8.315 -7.447 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.696 -10.487 -7.200 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.163 -8.673 -6.678 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.434 -7.236 -5.923 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.588 -8.747 -4.995 1.00 0.00 H new ATOM 301 N ASP A 24 2.825 -8.346 -3.258 1.00 0.00 N ATOM 302 CA ASP A 24 3.064 -8.908 -1.934 1.00 0.00 C ATOM 303 C ASP A 24 2.944 -7.833 -0.857 1.00 0.00 C ATOM 304 O ASP A 24 3.033 -6.639 -1.146 1.00 0.00 O ATOM 305 CB ASP A 24 4.448 -9.555 -1.873 1.00 0.00 C ATOM 306 CG ASP A 24 4.428 -11.006 -2.313 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.594 -11.261 -3.524 1.00 0.00 O ATOM 308 OD2 ASP A 24 4.246 -11.886 -1.446 1.00 0.00 O ATOM 0 H ASP A 24 3.260 -7.437 -3.415 1.00 0.00 H new ATOM 0 HA ASP A 24 2.307 -9.670 -1.748 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.136 -8.995 -2.507 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.831 -9.492 -0.854 1.00 0.00 H new ATOM 313 N ARG A 25 2.741 -8.265 0.383 1.00 0.00 N ATOM 314 CA ARG A 25 2.607 -7.340 1.502 1.00 0.00 C ATOM 315 C ARG A 25 3.885 -6.529 1.693 1.00 0.00 C ATOM 316 O ARG A 25 3.867 -5.299 1.632 1.00 0.00 O ATOM 317 CB ARG A 25 2.277 -8.103 2.786 1.00 0.00 C ATOM 318 CG ARG A 25 0.831 -8.562 2.867 1.00 0.00 C ATOM 319 CD ARG A 25 0.519 -9.182 4.221 1.00 0.00 C ATOM 320 NE ARG A 25 -0.519 -10.206 4.127 1.00 0.00 N ATOM 321 CZ ARG A 25 -0.276 -11.471 3.803 1.00 0.00 C ATOM 322 NH1 ARG A 25 0.963 -11.866 3.542 1.00 0.00 N ATOM 323 NH2 ARG A 25 -1.273 -12.344 3.739 1.00 0.00 N ATOM 0 H ARG A 25 2.666 -9.250 0.638 1.00 0.00 H new ATOM 0 HA ARG A 25 1.792 -6.653 1.277 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.930 -8.973 2.860 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.496 -7.466 3.643 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.169 -7.714 2.692 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.634 -9.288 2.079 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.426 -9.622 4.636 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.198 -8.402 4.912 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.483 -9.935 4.321 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.732 -11.198 3.590 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.147 -12.838 3.293 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.227 -12.044 3.939 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.085 -13.315 3.490 1.00 0.00 H new ATOM 337 N SER A 26 4.993 -7.225 1.925 1.00 0.00 N ATOM 338 CA SER A 26 6.279 -6.570 2.130 1.00 0.00 C ATOM 339 C SER A 26 6.390 -5.312 1.274 1.00 0.00 C ATOM 340 O SER A 26 6.699 -4.232 1.776 1.00 0.00 O ATOM 341 CB SER A 26 7.423 -7.530 1.796 1.00 0.00 C ATOM 342 OG SER A 26 8.675 -6.869 1.852 1.00 0.00 O ATOM 0 H SER A 26 5.026 -8.243 1.976 1.00 0.00 H new ATOM 0 HA SER A 26 6.350 -6.283 3.179 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.417 -8.365 2.496 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.273 -7.948 0.800 1.00 0.00 H new ATOM 0 HG SER A 26 9.390 -7.504 1.636 1.00 0.00 H new ATOM 348 N ASN A 27 6.135 -5.461 -0.022 1.00 0.00 N ATOM 349 CA ASN A 27 6.207 -4.337 -0.949 1.00 0.00 C ATOM 350 C ASN A 27 5.217 -3.244 -0.556 1.00 0.00 C ATOM 351 O ASN A 27 5.548 -2.058 -0.572 1.00 0.00 O ATOM 352 CB ASN A 27 5.923 -4.808 -2.376 1.00 0.00 C ATOM 353 CG ASN A 27 7.181 -5.246 -3.101 1.00 0.00 C ATOM 354 OD1 ASN A 27 8.273 -5.237 -2.533 1.00 0.00 O ATOM 355 ND2 ASN A 27 7.033 -5.632 -4.363 1.00 0.00 N ATOM 0 H ASN A 27 5.877 -6.348 -0.454 1.00 0.00 H new ATOM 0 HA ASN A 27 7.215 -3.924 -0.903 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.216 -5.637 -2.348 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.447 -4.002 -2.934 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.844 -5.937 -4.901 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.109 -5.623 -4.794 1.00 0.00 H new ATOM 362 N LEU A 28 4.003 -3.652 -0.203 1.00 0.00 N ATOM 363 CA LEU A 28 2.965 -2.708 0.195 1.00 0.00 C ATOM 364 C LEU A 28 3.371 -1.951 1.455 1.00 0.00 C ATOM 365 O LEU A 28 3.327 -0.721 1.495 1.00 0.00 O ATOM 366 CB LEU A 28 1.643 -3.442 0.430 1.00 0.00 C ATOM 367 CG LEU A 28 0.563 -2.657 1.174 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.056 -1.505 0.320 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.585 -3.574 1.571 1.00 0.00 C ATOM 0 H LEU A 28 3.713 -4.630 -0.184 1.00 0.00 H new ATOM 0 HA LEU A 28 2.835 -1.988 -0.613 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.242 -3.746 -0.537 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.851 -4.354 0.989 1.00 0.00 H new ATOM 0 HG LEU A 28 1.002 -2.243 2.082 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.712 -0.958 0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.883 -0.834 0.086 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.366 -1.897 -0.605 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.345 -2.998 2.100 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.023 -4.017 0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.211 -4.365 2.222 1.00 0.00 H new ATOM 381 N PHE A 29 3.767 -2.694 2.483 1.00 0.00 N ATOM 382 CA PHE A 29 4.183 -2.093 3.745 1.00 0.00 C ATOM 383 C PHE A 29 5.294 -1.072 3.522 1.00 0.00 C ATOM 384 O PHE A 29 5.300 0.000 4.128 1.00 0.00 O ATOM 385 CB PHE A 29 4.657 -3.175 4.718 1.00 0.00 C ATOM 386 CG PHE A 29 3.536 -3.858 5.448 1.00 0.00 C ATOM 387 CD1 PHE A 29 2.598 -4.609 4.758 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.421 -3.749 6.824 1.00 0.00 C ATOM 389 CE1 PHE A 29 1.566 -5.238 5.428 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.390 -4.376 7.500 1.00 0.00 C ATOM 391 CZ PHE A 29 1.462 -5.122 6.800 1.00 0.00 C ATOM 0 H PHE A 29 3.809 -3.713 2.467 1.00 0.00 H new ATOM 0 HA PHE A 29 3.323 -1.579 4.174 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.230 -3.922 4.168 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.334 -2.727 5.445 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.674 -4.704 3.685 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.145 -3.168 7.376 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.841 -5.820 4.879 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.311 -4.282 8.573 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.656 -5.614 7.325 1.00 0.00 H new ATOM 401 N THR A 30 6.235 -1.412 2.646 1.00 0.00 N ATOM 402 CA THR A 30 7.352 -0.527 2.342 1.00 0.00 C ATOM 403 C THR A 30 6.864 0.801 1.776 1.00 0.00 C ATOM 404 O THR A 30 7.413 1.859 2.085 1.00 0.00 O ATOM 405 CB THR A 30 8.325 -1.174 1.338 1.00 0.00 C ATOM 406 OG1 THR A 30 8.812 -2.416 1.858 1.00 0.00 O ATOM 407 CG2 THR A 30 9.495 -0.247 1.045 1.00 0.00 C ATOM 0 H THR A 30 6.245 -2.295 2.135 1.00 0.00 H new ATOM 0 HA THR A 30 7.877 -0.347 3.280 1.00 0.00 H new ATOM 0 HB THR A 30 7.785 -1.357 0.409 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.092 -3.081 1.846 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.169 -0.725 0.334 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.123 0.686 0.622 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.033 -0.037 1.969 1.00 0.00 H new ATOM 415 N HIS A 31 5.828 0.740 0.946 1.00 0.00 N ATOM 416 CA HIS A 31 5.264 1.940 0.337 1.00 0.00 C ATOM 417 C HIS A 31 4.481 2.753 1.363 1.00 0.00 C ATOM 418 O HIS A 31 4.742 3.940 1.557 1.00 0.00 O ATOM 419 CB HIS A 31 4.355 1.564 -0.834 1.00 0.00 C ATOM 420 CG HIS A 31 3.342 2.616 -1.168 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.599 3.660 -2.031 1.00 0.00 N ATOM 422 CD2 HIS A 31 2.065 2.779 -0.750 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.523 4.422 -2.128 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.579 3.909 -1.361 1.00 0.00 N ATOM 0 H HIS A 31 5.362 -0.127 0.679 1.00 0.00 H new ATOM 0 HA HIS A 31 6.087 2.551 -0.033 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.970 1.371 -1.713 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.837 0.635 -0.597 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.529 2.140 -0.064 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.432 5.313 -2.732 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.640 4.290 -1.241 1.00 0.00 H new ATOM 432 N GLN A 32 3.521 2.106 2.016 1.00 0.00 N ATOM 433 CA GLN A 32 2.700 2.771 3.021 1.00 0.00 C ATOM 434 C GLN A 32 3.521 3.784 3.812 1.00 0.00 C ATOM 435 O GLN A 32 2.998 4.799 4.274 1.00 0.00 O ATOM 436 CB GLN A 32 2.086 1.742 3.971 1.00 0.00 C ATOM 437 CG GLN A 32 1.033 0.862 3.316 1.00 0.00 C ATOM 438 CD GLN A 32 0.009 0.342 4.306 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.344 -0.392 5.236 1.00 0.00 O ATOM 440 NE2 GLN A 32 -1.249 0.721 4.112 1.00 0.00 N ATOM 0 H GLN A 32 3.293 1.123 1.867 1.00 0.00 H new ATOM 0 HA GLN A 32 1.900 3.302 2.506 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.879 1.110 4.370 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.637 2.263 4.817 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.524 1.430 2.537 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.522 0.019 2.828 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.483 1.330 3.328 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.981 0.403 4.747 1.00 0.00 H new ATOM 449 N LYS A 33 4.810 3.502 3.966 1.00 0.00 N ATOM 450 CA LYS A 33 5.706 4.388 4.700 1.00 0.00 C ATOM 451 C LYS A 33 5.531 5.834 4.249 1.00 0.00 C ATOM 452 O LYS A 33 5.390 6.739 5.073 1.00 0.00 O ATOM 453 CB LYS A 33 7.160 3.954 4.504 1.00 0.00 C ATOM 454 CG LYS A 33 7.463 2.574 5.062 1.00 0.00 C ATOM 455 CD LYS A 33 8.955 2.286 5.058 1.00 0.00 C ATOM 456 CE LYS A 33 9.253 0.881 5.558 1.00 0.00 C ATOM 457 NZ LYS A 33 9.055 0.762 7.029 1.00 0.00 N ATOM 0 H LYS A 33 5.258 2.666 3.592 1.00 0.00 H new ATOM 0 HA LYS A 33 5.454 4.323 5.758 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.394 3.966 3.439 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.815 4.682 4.982 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.080 2.500 6.080 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.944 1.819 4.471 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.347 2.404 4.048 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.469 3.014 5.686 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.606 0.169 5.046 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.280 0.617 5.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.268 -0.210 7.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.690 1.424 7.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.068 0.989 7.266 1.00 0.00 H new ATOM 471 N ILE A 34 5.540 6.045 2.937 1.00 0.00 N ATOM 472 CA ILE A 34 5.379 7.381 2.377 1.00 0.00 C ATOM 473 C ILE A 34 4.256 8.139 3.077 1.00 0.00 C ATOM 474 O ILE A 34 4.246 9.370 3.104 1.00 0.00 O ATOM 475 CB ILE A 34 5.084 7.327 0.867 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.708 6.708 0.616 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.166 6.539 0.143 1.00 0.00 C ATOM 478 CD1 ILE A 34 3.030 7.228 -0.632 1.00 0.00 C ATOM 0 H ILE A 34 5.657 5.308 2.242 1.00 0.00 H new ATOM 0 HA ILE A 34 6.321 7.905 2.536 1.00 0.00 H new ATOM 0 HB ILE A 34 5.081 8.344 0.476 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.814 5.626 0.538 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.068 6.904 1.476 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.943 6.510 -0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.132 7.019 0.299 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.199 5.522 0.534 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.059 6.746 -0.747 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.892 8.306 -0.549 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.650 7.008 -1.501 1.00 0.00 H new ATOM 490 N HIS A 35 3.311 7.395 3.643 1.00 0.00 N ATOM 491 CA HIS A 35 2.183 7.997 4.346 1.00 0.00 C ATOM 492 C HIS A 35 2.569 8.368 5.774 1.00 0.00 C ATOM 493 O HIS A 35 2.145 9.401 6.295 1.00 0.00 O ATOM 494 CB HIS A 35 0.993 7.037 4.359 1.00 0.00 C ATOM 495 CG HIS A 35 0.445 6.744 2.997 1.00 0.00 C ATOM 496 ND1 HIS A 35 0.873 5.893 2.035 1.00 0.00 N flip ATOM 497 CD2 HIS A 35 -0.678 7.361 2.488 1.00 0.00 C flip ATOM 498 CE1 HIS A 35 0.009 6.010 0.974 1.00 0.00 C flip ATOM 499 NE2 HIS A 35 -0.918 6.902 1.273 1.00 0.00 N flip ATOM 0 H HIS A 35 3.304 6.375 3.629 1.00 0.00 H new ATOM 0 HA HIS A 35 1.900 8.907 3.817 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.297 6.101 4.828 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.201 7.461 4.977 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.269 8.104 3.003 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.077 5.462 0.046 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.688 7.188 0.668 1.00 0.00 H new