USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=8 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 -30:sc= -0.557 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc=-0.00189 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.95 K(o=-12,f=-13) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -8.05! C(o=-12!,f=-14!) USER MOD Single : A 11 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.861) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -131:sc= -1.63! (180deg=-4.49!) 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= -0.242 K(o=-0.24,f=-3.2!) USER MOD Single : A 30 THR OG1 : rot 74:sc= 0.185 USER MOD Single : A 32 GLN : amide:sc= -0.111 K(o=-0.11,f=-1.5!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.114 -6.359 -8.093 1.00 0.00 N ATOM 103 CA LYS A 11 -3.209 -7.039 -7.175 1.00 0.00 C ATOM 104 C LYS A 11 -3.926 -7.415 -5.882 1.00 0.00 C ATOM 105 O LYS A 11 -4.907 -6.787 -5.483 1.00 0.00 O ATOM 106 CB LYS A 11 -2.003 -6.151 -6.862 1.00 0.00 C ATOM 107 CG LYS A 11 -1.121 -5.877 -8.068 1.00 0.00 C ATOM 108 CD LYS A 11 -0.418 -7.137 -8.543 1.00 0.00 C ATOM 109 CE LYS A 11 0.325 -6.903 -9.849 1.00 0.00 C ATOM 110 NZ LYS A 11 1.167 -8.072 -10.226 1.00 0.00 N ATOM 0 HA LYS A 11 -2.863 -7.953 -7.657 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.356 -5.202 -6.457 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.404 -6.626 -6.085 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.727 -5.470 -8.878 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.380 -5.120 -7.813 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.284 -7.473 -7.779 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.149 -7.934 -8.677 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.393 -6.701 -10.644 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.954 -6.018 -9.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.124 -7.746 -10.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.219 -8.735 -9.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.746 -8.552 -11.047 1.00 0.00 H new ATOM 124 N PRO A 12 -3.426 -8.462 -5.209 1.00 0.00 N ATOM 125 CA PRO A 12 -4.003 -8.943 -3.950 1.00 0.00 C ATOM 126 C PRO A 12 -3.774 -7.969 -2.799 1.00 0.00 C ATOM 127 O PRO A 12 -4.441 -8.046 -1.766 1.00 0.00 O ATOM 128 CB PRO A 12 -3.258 -10.255 -3.697 1.00 0.00 C ATOM 129 CG PRO A 12 -1.963 -10.101 -4.417 1.00 0.00 C ATOM 130 CD PRO A 12 -2.259 -9.257 -5.626 1.00 0.00 C ATOM 0 HA PRO A 12 -5.085 -9.058 -4.014 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.101 -10.422 -2.631 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.821 -11.109 -4.074 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.217 -9.624 -3.781 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.560 -11.071 -4.708 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.413 -8.622 -5.890 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.482 -9.870 -6.499 1.00 0.00 H new ATOM 138 N TYR A 13 -2.829 -7.055 -2.983 1.00 0.00 N ATOM 139 CA TYR A 13 -2.511 -6.067 -1.958 1.00 0.00 C ATOM 140 C TYR A 13 -2.779 -4.652 -2.463 1.00 0.00 C ATOM 141 O TYR A 13 -2.233 -4.231 -3.483 1.00 0.00 O ATOM 142 CB TYR A 13 -1.049 -6.199 -1.529 1.00 0.00 C ATOM 143 CG TYR A 13 -0.688 -7.577 -1.023 1.00 0.00 C ATOM 144 CD1 TYR A 13 -0.957 -7.950 0.288 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.077 -8.507 -1.856 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.628 -9.208 0.755 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.253 -9.767 -1.398 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.024 -10.113 -0.092 1.00 0.00 C ATOM 149 OH TYR A 13 0.305 -11.367 0.368 1.00 0.00 O ATOM 0 H TYR A 13 -2.269 -6.977 -3.832 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.154 -6.254 -1.098 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.407 -5.952 -2.375 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.841 -5.468 -0.747 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.432 -7.244 0.954 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.143 -8.239 -2.879 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.843 -9.481 1.778 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.726 -10.478 -2.059 1.00 0.00 H new ATOM 0 HH TYR A 13 0.722 -11.881 -0.354 1.00 0.00 H new ATOM 159 N ARG A 14 -3.625 -3.924 -1.741 1.00 0.00 N ATOM 160 CA ARG A 14 -3.967 -2.557 -2.115 1.00 0.00 C ATOM 161 C ARG A 14 -3.716 -1.597 -0.955 1.00 0.00 C ATOM 162 O ARG A 14 -4.004 -1.914 0.200 1.00 0.00 O ATOM 163 CB ARG A 14 -5.431 -2.476 -2.550 1.00 0.00 C ATOM 164 CG ARG A 14 -5.746 -1.258 -3.403 1.00 0.00 C ATOM 165 CD ARG A 14 -7.185 -0.802 -3.213 1.00 0.00 C ATOM 166 NE ARG A 14 -7.591 0.165 -4.229 1.00 0.00 N ATOM 167 CZ ARG A 14 -8.859 0.436 -4.520 1.00 0.00 C ATOM 168 NH1 ARG A 14 -9.837 -0.183 -3.874 1.00 0.00 N ATOM 169 NH2 ARG A 14 -9.149 1.330 -5.457 1.00 0.00 N ATOM 0 H ARG A 14 -4.086 -4.258 -0.894 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.330 -2.265 -2.950 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.685 -3.376 -3.109 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.065 -2.462 -1.663 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.068 -0.445 -3.143 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.573 -1.493 -4.453 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.847 -1.667 -3.250 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.297 -0.357 -2.224 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.862 0.659 -4.743 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.617 -0.869 -3.152 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.810 0.027 -4.099 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.398 1.809 -5.954 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.122 1.538 -5.680 1.00 0.00 H new ATOM 183 N CYS A 15 -3.178 -0.424 -1.270 1.00 0.00 N ATOM 184 CA CYS A 15 -2.887 0.582 -0.256 1.00 0.00 C ATOM 185 C CYS A 15 -4.164 1.287 0.193 1.00 0.00 C ATOM 186 O CYS A 15 -4.886 1.863 -0.621 1.00 0.00 O ATOM 187 CB CYS A 15 -1.888 1.607 -0.796 1.00 0.00 C ATOM 188 SG CYS A 15 -1.109 2.635 0.490 1.00 0.00 S ATOM 0 H CYS A 15 -2.934 -0.146 -2.221 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.449 0.078 0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.108 1.082 -1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.399 2.257 -1.506 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.932 2.781 1.486 1.00 0.00 H new ATOM 193 N ALA A 16 -4.436 1.236 1.493 1.00 0.00 N ATOM 194 CA ALA A 16 -5.623 1.872 2.050 1.00 0.00 C ATOM 195 C ALA A 16 -5.376 3.351 2.327 1.00 0.00 C ATOM 196 O ALA A 16 -5.959 3.925 3.246 1.00 0.00 O ATOM 197 CB ALA A 16 -6.054 1.159 3.323 1.00 0.00 C ATOM 0 H ALA A 16 -3.850 0.761 2.180 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.424 1.797 1.315 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.942 1.644 3.729 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.281 0.117 3.097 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.249 1.204 4.056 1.00 0.00 H new ATOM 203 N GLU A 17 -4.507 3.961 1.527 1.00 0.00 N ATOM 204 CA GLU A 17 -4.183 5.373 1.688 1.00 0.00 C ATOM 205 C GLU A 17 -4.373 6.129 0.376 1.00 0.00 C ATOM 206 O GLU A 17 -5.044 7.161 0.332 1.00 0.00 O ATOM 207 CB GLU A 17 -2.742 5.535 2.178 1.00 0.00 C ATOM 208 CG GLU A 17 -2.498 4.946 3.557 1.00 0.00 C ATOM 209 CD GLU A 17 -3.054 5.813 4.669 1.00 0.00 C ATOM 210 OE1 GLU A 17 -3.980 6.606 4.396 1.00 0.00 O ATOM 211 OE2 GLU A 17 -2.564 5.700 5.812 1.00 0.00 O ATOM 0 H GLU A 17 -4.015 3.500 0.762 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.862 5.793 2.430 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.069 5.059 1.465 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.490 6.595 2.195 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.953 3.957 3.611 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.427 4.813 3.707 1.00 0.00 H new ATOM 218 N CYS A 18 -3.778 5.608 -0.692 1.00 0.00 N ATOM 219 CA CYS A 18 -3.880 6.232 -2.005 1.00 0.00 C ATOM 220 C CYS A 18 -4.663 5.344 -2.970 1.00 0.00 C ATOM 221 O CYS A 18 -5.580 5.804 -3.648 1.00 0.00 O ATOM 222 CB CYS A 18 -2.486 6.512 -2.570 1.00 0.00 C ATOM 223 SG CYS A 18 -1.400 5.051 -2.628 1.00 0.00 S ATOM 0 H CYS A 18 -3.220 4.754 -0.673 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.414 7.175 -1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.588 6.916 -3.577 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.008 7.283 -1.965 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.435 4.439 -1.482 1.00 0.00 H new ATOM 228 N GLY A 19 -4.292 4.069 -3.025 1.00 0.00 N ATOM 229 CA GLY A 19 -4.968 3.137 -3.908 1.00 0.00 C ATOM 230 C GLY A 19 -4.006 2.392 -4.811 1.00 0.00 C ATOM 231 O GLY A 19 -4.370 1.979 -5.913 1.00 0.00 O ATOM 0 H GLY A 19 -3.535 3.665 -2.474 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.531 2.419 -3.311 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.690 3.679 -4.519 1.00 0.00 H new ATOM 235 N LYS A 20 -2.773 2.220 -4.347 1.00 0.00 N ATOM 236 CA LYS A 20 -1.754 1.520 -5.120 1.00 0.00 C ATOM 237 C LYS A 20 -1.896 0.010 -4.966 1.00 0.00 C ATOM 238 O LYS A 20 -2.356 -0.478 -3.934 1.00 0.00 O ATOM 239 CB LYS A 20 -0.357 1.960 -4.676 1.00 0.00 C ATOM 240 CG LYS A 20 0.748 1.524 -5.623 1.00 0.00 C ATOM 241 CD LYS A 20 1.031 2.584 -6.674 1.00 0.00 C ATOM 242 CE LYS A 20 0.176 2.381 -7.916 1.00 0.00 C ATOM 243 NZ LYS A 20 -1.107 3.133 -7.835 1.00 0.00 N ATOM 0 H LYS A 20 -2.455 2.556 -3.438 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.892 1.774 -6.171 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.339 3.046 -4.586 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.155 1.554 -3.685 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.656 1.321 -5.055 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.463 0.592 -6.112 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.839 3.572 -6.256 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.086 2.553 -6.948 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.732 2.704 -8.796 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.033 1.319 -8.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.896 2.501 -8.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.237 3.494 -6.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.085 3.931 -8.502 1.00 0.00 H new ATOM 257 N ALA A 21 -1.497 -0.726 -5.999 1.00 0.00 N ATOM 258 CA ALA A 21 -1.578 -2.181 -5.976 1.00 0.00 C ATOM 259 C ALA A 21 -0.192 -2.805 -5.856 1.00 0.00 C ATOM 260 O ALA A 21 0.782 -2.292 -6.407 1.00 0.00 O ATOM 261 CB ALA A 21 -2.281 -2.690 -7.226 1.00 0.00 C ATOM 0 H ALA A 21 -1.115 -0.338 -6.861 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.158 -2.475 -5.101 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.335 -3.778 -7.196 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.289 -2.278 -7.270 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.723 -2.379 -8.109 1.00 0.00 H new ATOM 267 N PHE A 22 -0.109 -3.916 -5.130 1.00 0.00 N ATOM 268 CA PHE A 22 1.159 -4.609 -4.935 1.00 0.00 C ATOM 269 C PHE A 22 0.966 -6.122 -4.994 1.00 0.00 C ATOM 270 O PHE A 22 0.017 -6.662 -4.423 1.00 0.00 O ATOM 271 CB PHE A 22 1.780 -4.215 -3.594 1.00 0.00 C ATOM 272 CG PHE A 22 2.151 -2.762 -3.510 1.00 0.00 C ATOM 273 CD1 PHE A 22 3.408 -2.330 -3.904 1.00 0.00 C ATOM 274 CD2 PHE A 22 1.245 -1.827 -3.036 1.00 0.00 C ATOM 275 CE1 PHE A 22 3.753 -0.994 -3.828 1.00 0.00 C ATOM 276 CE2 PHE A 22 1.584 -0.490 -2.958 1.00 0.00 C ATOM 277 CZ PHE A 22 2.840 -0.073 -3.354 1.00 0.00 C ATOM 0 H PHE A 22 -0.905 -4.355 -4.667 1.00 0.00 H new ATOM 0 HA PHE A 22 1.833 -4.314 -5.739 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.077 -4.449 -2.794 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.671 -4.820 -3.423 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.126 -3.046 -4.275 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.262 -2.147 -2.724 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.735 -0.671 -4.139 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.868 0.229 -2.588 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.107 0.972 -3.293 1.00 0.00 H new ATOM 287 N THR A 23 1.873 -6.802 -5.689 1.00 0.00 N ATOM 288 CA THR A 23 1.803 -8.251 -5.824 1.00 0.00 C ATOM 289 C THR A 23 2.049 -8.941 -4.487 1.00 0.00 C ATOM 290 O THR A 23 1.406 -9.941 -4.166 1.00 0.00 O ATOM 291 CB THR A 23 2.826 -8.769 -6.852 1.00 0.00 C ATOM 292 OG1 THR A 23 2.707 -10.190 -6.989 1.00 0.00 O ATOM 293 CG2 THR A 23 4.244 -8.413 -6.432 1.00 0.00 C ATOM 0 H THR A 23 2.665 -6.372 -6.167 1.00 0.00 H new ATOM 0 HA THR A 23 0.797 -8.488 -6.172 1.00 0.00 H new ATOM 0 HB THR A 23 2.617 -8.293 -7.810 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.360 -10.511 -7.646 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.948 -8.789 -7.174 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.340 -7.330 -6.357 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.461 -8.864 -5.464 1.00 0.00 H new ATOM 301 N ASP A 24 2.982 -8.400 -3.711 1.00 0.00 N ATOM 302 CA ASP A 24 3.311 -8.963 -2.407 1.00 0.00 C ATOM 303 C ASP A 24 2.893 -8.018 -1.285 1.00 0.00 C ATOM 304 O ASP A 24 2.532 -6.867 -1.533 1.00 0.00 O ATOM 305 CB ASP A 24 4.811 -9.251 -2.316 1.00 0.00 C ATOM 306 CG ASP A 24 5.183 -10.586 -2.930 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.684 -11.622 -2.445 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.973 -10.593 -3.897 1.00 0.00 O ATOM 0 H ASP A 24 3.523 -7.573 -3.962 1.00 0.00 H new ATOM 0 HA ASP A 24 2.762 -9.898 -2.293 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.362 -8.457 -2.820 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.118 -9.237 -1.270 1.00 0.00 H new ATOM 313 N ARG A 25 2.943 -8.511 -0.053 1.00 0.00 N ATOM 314 CA ARG A 25 2.567 -7.711 1.107 1.00 0.00 C ATOM 315 C ARG A 25 3.761 -6.919 1.631 1.00 0.00 C ATOM 316 O ARG A 25 3.646 -5.730 1.930 1.00 0.00 O ATOM 317 CB ARG A 25 2.011 -8.609 2.214 1.00 0.00 C ATOM 318 CG ARG A 25 1.052 -7.895 3.153 1.00 0.00 C ATOM 319 CD ARG A 25 0.807 -8.702 4.418 1.00 0.00 C ATOM 320 NE ARG A 25 -0.244 -9.700 4.235 1.00 0.00 N ATOM 321 CZ ARG A 25 -0.035 -10.898 3.699 1.00 0.00 C ATOM 322 NH1 ARG A 25 1.180 -11.244 3.296 1.00 0.00 N ATOM 323 NH2 ARG A 25 -1.042 -11.751 3.566 1.00 0.00 N ATOM 0 H ARG A 25 3.240 -9.461 0.169 1.00 0.00 H new ATOM 0 HA ARG A 25 1.794 -7.008 0.797 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.498 -9.456 1.759 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.841 -9.013 2.794 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.458 -6.918 3.416 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.105 -7.719 2.643 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.731 -9.198 4.716 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.531 -8.029 5.230 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.190 -9.464 4.535 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.956 -10.590 3.397 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.338 -12.164 2.885 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.978 -11.488 3.875 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.881 -12.670 3.154 1.00 0.00 H new ATOM 337 N SER A 26 4.905 -7.585 1.739 1.00 0.00 N ATOM 338 CA SER A 26 6.120 -6.945 2.231 1.00 0.00 C ATOM 339 C SER A 26 6.370 -5.626 1.505 1.00 0.00 C ATOM 340 O SER A 26 6.658 -4.606 2.130 1.00 0.00 O ATOM 341 CB SER A 26 7.321 -7.875 2.052 1.00 0.00 C ATOM 342 OG SER A 26 7.356 -8.864 3.066 1.00 0.00 O ATOM 0 H SER A 26 5.017 -8.568 1.492 1.00 0.00 H new ATOM 0 HA SER A 26 5.987 -6.737 3.293 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.271 -8.354 1.074 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.242 -7.293 2.075 1.00 0.00 H new ATOM 0 HG SER A 26 8.132 -9.447 2.928 1.00 0.00 H new ATOM 348 N ASN A 27 6.259 -5.656 0.181 1.00 0.00 N ATOM 349 CA ASN A 27 6.474 -4.465 -0.632 1.00 0.00 C ATOM 350 C ASN A 27 5.461 -3.378 -0.283 1.00 0.00 C ATOM 351 O ASN A 27 5.811 -2.204 -0.157 1.00 0.00 O ATOM 352 CB ASN A 27 6.376 -4.811 -2.119 1.00 0.00 C ATOM 353 CG ASN A 27 7.444 -5.795 -2.555 1.00 0.00 C ATOM 354 OD1 ASN A 27 7.670 -6.813 -1.900 1.00 0.00 O ATOM 355 ND2 ASN A 27 8.107 -5.495 -3.666 1.00 0.00 N ATOM 0 H ASN A 27 6.021 -6.493 -0.352 1.00 0.00 H new ATOM 0 HA ASN A 27 7.474 -4.087 -0.420 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.392 -5.231 -2.327 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.464 -3.898 -2.708 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.837 -6.119 -4.009 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.886 -4.640 -4.177 1.00 0.00 H new ATOM 362 N LEU A 28 4.204 -3.778 -0.127 1.00 0.00 N ATOM 363 CA LEU A 28 3.138 -2.840 0.208 1.00 0.00 C ATOM 364 C LEU A 28 3.479 -2.058 1.472 1.00 0.00 C ATOM 365 O LEU A 28 3.539 -0.828 1.457 1.00 0.00 O ATOM 366 CB LEU A 28 1.816 -3.585 0.396 1.00 0.00 C ATOM 367 CG LEU A 28 0.742 -2.853 1.202 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.135 -1.725 0.382 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.337 -3.824 1.658 1.00 0.00 C ATOM 0 H LEU A 28 3.898 -4.746 -0.227 1.00 0.00 H new ATOM 0 HA LEU A 28 3.036 -2.135 -0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.409 -3.816 -0.588 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.024 -4.536 0.886 1.00 0.00 H new ATOM 0 HG LEU A 28 1.210 -2.420 2.086 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.627 -1.216 0.972 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.915 -1.015 0.106 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.318 -2.135 -0.521 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.093 -3.286 2.230 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.802 -4.286 0.787 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.110 -4.597 2.284 1.00 0.00 H new ATOM 381 N PHE A 29 3.704 -2.779 2.566 1.00 0.00 N ATOM 382 CA PHE A 29 4.040 -2.154 3.839 1.00 0.00 C ATOM 383 C PHE A 29 5.131 -1.102 3.657 1.00 0.00 C ATOM 384 O PHE A 29 5.091 -0.036 4.273 1.00 0.00 O ATOM 385 CB PHE A 29 4.500 -3.211 4.845 1.00 0.00 C ATOM 386 CG PHE A 29 3.374 -3.812 5.638 1.00 0.00 C ATOM 387 CD1 PHE A 29 2.510 -4.725 5.056 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.181 -3.465 6.965 1.00 0.00 C ATOM 389 CE1 PHE A 29 1.474 -5.280 5.783 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.147 -4.016 7.698 1.00 0.00 C ATOM 391 CZ PHE A 29 1.293 -4.926 7.106 1.00 0.00 C ATOM 0 H PHE A 29 3.659 -3.798 2.596 1.00 0.00 H new ATOM 0 HA PHE A 29 3.145 -1.663 4.221 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.023 -4.005 4.312 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.217 -2.761 5.531 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.648 -5.006 4.022 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.847 -2.755 7.433 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.806 -5.990 5.317 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.007 -3.736 8.732 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.485 -5.360 7.676 1.00 0.00 H new ATOM 401 N THR A 30 6.105 -1.408 2.805 1.00 0.00 N ATOM 402 CA THR A 30 7.207 -0.492 2.542 1.00 0.00 C ATOM 403 C THR A 30 6.712 0.784 1.870 1.00 0.00 C ATOM 404 O THR A 30 7.205 1.877 2.151 1.00 0.00 O ATOM 405 CB THR A 30 8.280 -1.145 1.652 1.00 0.00 C ATOM 406 OG1 THR A 30 8.804 -2.313 2.293 1.00 0.00 O ATOM 407 CG2 THR A 30 9.411 -0.169 1.363 1.00 0.00 C ATOM 0 H THR A 30 6.152 -2.284 2.285 1.00 0.00 H new ATOM 0 HA THR A 30 7.649 -0.243 3.507 1.00 0.00 H new ATOM 0 HB THR A 30 7.814 -1.427 0.708 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.142 -3.035 2.250 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.157 -0.653 0.733 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.014 0.706 0.849 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.873 0.140 2.300 1.00 0.00 H new ATOM 415 N HIS A 31 5.735 0.638 0.981 1.00 0.00 N ATOM 416 CA HIS A 31 5.173 1.780 0.269 1.00 0.00 C ATOM 417 C HIS A 31 4.346 2.653 1.208 1.00 0.00 C ATOM 418 O HIS A 31 4.332 3.877 1.081 1.00 0.00 O ATOM 419 CB HIS A 31 4.306 1.304 -0.898 1.00 0.00 C ATOM 420 CG HIS A 31 3.231 2.275 -1.280 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.339 3.132 -2.355 1.00 0.00 N ATOM 422 CD2 HIS A 31 2.021 2.519 -0.726 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.242 3.863 -2.443 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.426 3.510 -1.467 1.00 0.00 N ATOM 0 H HIS A 31 5.316 -0.259 0.737 1.00 0.00 H new ATOM 0 HA HIS A 31 5.999 2.376 -0.120 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.944 1.122 -1.763 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.847 0.351 -0.634 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.601 2.026 0.138 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.046 4.621 -3.187 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.504 3.909 -1.292 1.00 0.00 H new ATOM 432 N GLN A 32 3.659 2.015 2.150 1.00 0.00 N ATOM 433 CA GLN A 32 2.829 2.734 3.109 1.00 0.00 C ATOM 434 C GLN A 32 3.641 3.795 3.843 1.00 0.00 C ATOM 435 O GLN A 32 3.084 4.675 4.500 1.00 0.00 O ATOM 436 CB GLN A 32 2.214 1.759 4.115 1.00 0.00 C ATOM 437 CG GLN A 32 1.131 0.873 3.521 1.00 0.00 C ATOM 438 CD GLN A 32 0.231 0.263 4.577 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.019 0.846 5.640 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.303 -0.918 4.289 1.00 0.00 N ATOM 0 H GLN A 32 3.661 1.002 2.270 1.00 0.00 H new ATOM 0 HA GLN A 32 2.029 3.230 2.559 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.003 1.128 4.526 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.793 2.325 4.946 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.527 1.459 2.829 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.597 0.076 2.941 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.100 -1.365 3.395 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.916 -1.378 4.962 1.00 0.00 H new ATOM 449 N LYS A 33 4.962 3.707 3.729 1.00 0.00 N ATOM 450 CA LYS A 33 5.853 4.660 4.380 1.00 0.00 C ATOM 451 C LYS A 33 5.543 6.086 3.935 1.00 0.00 C ATOM 452 O LYS A 33 5.841 7.046 4.646 1.00 0.00 O ATOM 453 CB LYS A 33 7.312 4.322 4.067 1.00 0.00 C ATOM 454 CG LYS A 33 7.819 3.087 4.792 1.00 0.00 C ATOM 455 CD LYS A 33 9.313 2.895 4.588 1.00 0.00 C ATOM 456 CE LYS A 33 9.767 1.522 5.059 1.00 0.00 C ATOM 457 NZ LYS A 33 10.144 1.526 6.499 1.00 0.00 N ATOM 0 H LYS A 33 5.440 2.984 3.191 1.00 0.00 H new ATOM 0 HA LYS A 33 5.694 4.591 5.456 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.419 4.172 2.993 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.939 5.173 4.334 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.605 3.175 5.857 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.286 2.208 4.431 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.556 3.018 3.533 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.858 3.666 5.132 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.968 0.799 4.895 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.619 1.196 4.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.448 0.572 6.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.924 2.197 6.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.324 1.812 7.072 1.00 0.00 H new ATOM 471 N ILE A 34 4.944 6.216 2.756 1.00 0.00 N ATOM 472 CA ILE A 34 4.593 7.524 2.219 1.00 0.00 C ATOM 473 C ILE A 34 3.360 8.091 2.914 1.00 0.00 C ATOM 474 O ILE A 34 3.019 9.261 2.740 1.00 0.00 O ATOM 475 CB ILE A 34 4.329 7.458 0.703 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.022 6.713 0.423 1.00 0.00 C ATOM 477 CG2 ILE A 34 5.492 6.783 -0.008 1.00 0.00 C ATOM 478 CD1 ILE A 34 2.613 6.737 -1.033 1.00 0.00 C ATOM 0 H ILE A 34 4.692 5.431 2.155 1.00 0.00 H new ATOM 0 HA ILE A 34 5.444 8.179 2.403 1.00 0.00 H new ATOM 0 HB ILE A 34 4.235 8.474 0.321 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.127 5.677 0.745 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.226 7.154 1.023 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.291 6.744 -1.079 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.406 7.351 0.169 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.614 5.770 0.375 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.678 6.190 -1.157 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.475 7.769 -1.355 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.390 6.269 -1.637 1.00 0.00 H new ATOM 490 N HIS A 35 2.695 7.253 3.703 1.00 0.00 N ATOM 491 CA HIS A 35 1.500 7.671 4.428 1.00 0.00 C ATOM 492 C HIS A 35 1.714 7.567 5.935 1.00 0.00 C ATOM 493 O HIS A 35 1.732 8.575 6.642 1.00 0.00 O ATOM 494 CB HIS A 35 0.301 6.819 4.010 1.00 0.00 C ATOM 495 CG HIS A 35 0.104 6.747 2.527 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.202 7.847 1.754 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.173 5.698 1.675 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.314 7.478 0.491 1.00 0.00 C ATOM 499 NE2 HIS A 35 -0.091 6.178 0.416 1.00 0.00 N ATOM 0 H HIS A 35 2.963 6.281 3.857 1.00 0.00 H new ATOM 0 HA HIS A 35 1.300 8.713 4.179 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.430 5.809 4.400 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.600 7.226 4.468 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.394 4.674 1.937 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.548 8.128 -0.339 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.112 5.621 -0.438 1.00 0.00 H new