USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 200 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 20:sc= -0.224 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -0.0257 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.621 K(o=-1.7,f=-4.3) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.806 K(o=-1.7,f=-2.5) USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= -1.52 (180deg=-1.58) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -151:sc= -0.22 (180deg=-0.885) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.177 F(o=-2.1!,f=-0.18) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 119 N LYS A 11 12.423 -5.712 -1.832 1.00 0.00 N ATOM 120 CA LYS A 11 11.074 -6.244 -1.676 1.00 0.00 C ATOM 121 C LYS A 11 10.345 -6.280 -3.016 1.00 0.00 C ATOM 122 O LYS A 11 10.506 -5.400 -3.861 1.00 0.00 O ATOM 123 CB LYS A 11 10.282 -5.399 -0.676 1.00 0.00 C ATOM 124 CG LYS A 11 10.382 -5.898 0.755 1.00 0.00 C ATOM 125 CD LYS A 11 11.566 -5.280 1.480 1.00 0.00 C ATOM 126 CE LYS A 11 11.552 -5.621 2.962 1.00 0.00 C ATOM 127 NZ LYS A 11 12.194 -6.937 3.234 1.00 0.00 N ATOM 0 HA LYS A 11 11.154 -7.263 -1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.639 -4.370 -0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.234 -5.385 -0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.462 -5.660 1.289 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.480 -6.984 0.757 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.494 -5.636 1.032 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.546 -4.197 1.354 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.072 -4.841 3.519 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.523 -5.638 3.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.149 -7.141 4.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.694 -7.682 2.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.188 -6.908 2.930 1.00 0.00 H new ATOM 141 N PRO A 12 9.523 -7.321 -3.215 1.00 0.00 N ATOM 142 CA PRO A 12 8.752 -7.495 -4.450 1.00 0.00 C ATOM 143 C PRO A 12 7.638 -6.463 -4.588 1.00 0.00 C ATOM 144 O PRO A 12 7.482 -5.840 -5.638 1.00 0.00 O ATOM 145 CB PRO A 12 8.164 -8.901 -4.305 1.00 0.00 C ATOM 146 CG PRO A 12 8.105 -9.138 -2.835 1.00 0.00 C ATOM 147 CD PRO A 12 9.283 -8.408 -2.251 1.00 0.00 C ATOM 0 HA PRO A 12 9.370 -7.366 -5.338 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.174 -8.964 -4.756 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.788 -9.644 -4.801 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.169 -8.767 -2.417 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.155 -10.203 -2.609 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.063 -8.021 -1.256 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.152 -9.059 -2.155 1.00 0.00 H new ATOM 155 N TYR A 13 6.866 -6.287 -3.522 1.00 0.00 N ATOM 156 CA TYR A 13 5.765 -5.331 -3.525 1.00 0.00 C ATOM 157 C TYR A 13 6.284 -3.901 -3.413 1.00 0.00 C ATOM 158 O TYR A 13 7.113 -3.596 -2.556 1.00 0.00 O ATOM 159 CB TYR A 13 4.801 -5.628 -2.374 1.00 0.00 C ATOM 160 CG TYR A 13 4.142 -6.985 -2.470 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.954 -7.154 -3.170 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.708 -8.099 -1.862 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.348 -8.392 -3.260 1.00 0.00 C ATOM 164 CE2 TYR A 13 4.110 -9.341 -1.948 1.00 0.00 C ATOM 165 CZ TYR A 13 2.930 -9.482 -2.647 1.00 0.00 C ATOM 166 OH TYR A 13 2.330 -10.718 -2.736 1.00 0.00 O ATOM 0 H TYR A 13 6.982 -6.794 -2.644 1.00 0.00 H new ATOM 0 HA TYR A 13 5.233 -5.431 -4.471 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.344 -5.563 -1.431 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.029 -4.859 -2.351 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.496 -6.303 -3.652 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.632 -7.992 -1.313 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.424 -8.506 -3.807 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.564 -10.197 -1.471 1.00 0.00 H new ATOM 0 HH TYR A 13 2.868 -11.378 -2.251 1.00 0.00 H new ATOM 176 N GLU A 14 5.789 -3.029 -4.285 1.00 0.00 N ATOM 177 CA GLU A 14 6.203 -1.631 -4.285 1.00 0.00 C ATOM 178 C GLU A 14 4.995 -0.706 -4.405 1.00 0.00 C ATOM 179 O GLU A 14 3.967 -1.079 -4.970 1.00 0.00 O ATOM 180 CB GLU A 14 7.179 -1.364 -5.433 1.00 0.00 C ATOM 181 CG GLU A 14 8.639 -1.422 -5.016 1.00 0.00 C ATOM 182 CD GLU A 14 9.542 -1.935 -6.121 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.458 -1.404 -7.249 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.331 -2.866 -5.859 1.00 0.00 O ATOM 0 H GLU A 14 5.101 -3.266 -5.000 1.00 0.00 H new ATOM 0 HA GLU A 14 6.703 -1.427 -3.338 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.006 -2.095 -6.223 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.969 -0.382 -5.856 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.967 -0.427 -4.717 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.738 -2.066 -4.143 1.00 0.00 H new ATOM 191 N CYS A 15 5.128 0.503 -3.870 1.00 0.00 N ATOM 192 CA CYS A 15 4.049 1.482 -3.915 1.00 0.00 C ATOM 193 C CYS A 15 4.097 2.286 -5.211 1.00 0.00 C ATOM 194 O CYS A 15 5.114 2.899 -5.537 1.00 0.00 O ATOM 195 CB CYS A 15 4.138 2.426 -2.714 1.00 0.00 C ATOM 196 SG CYS A 15 2.650 3.445 -2.457 1.00 0.00 S ATOM 0 H CYS A 15 5.973 0.828 -3.400 1.00 0.00 H new ATOM 0 HA CYS A 15 3.102 0.943 -3.877 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.322 1.837 -1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.997 3.084 -2.845 1.00 0.00 H new ATOM 0 HG CYS A 15 1.640 2.900 -3.068 1.00 0.00 H new ATOM 201 N SER A 16 2.990 2.278 -5.948 1.00 0.00 N ATOM 202 CA SER A 16 2.907 3.002 -7.210 1.00 0.00 C ATOM 203 C SER A 16 2.567 4.470 -6.973 1.00 0.00 C ATOM 204 O SER A 16 2.075 5.157 -7.868 1.00 0.00 O ATOM 205 CB SER A 16 1.856 2.364 -8.120 1.00 0.00 C ATOM 206 OG SER A 16 2.203 1.029 -8.443 1.00 0.00 O ATOM 0 H SER A 16 2.139 1.778 -5.692 1.00 0.00 H new ATOM 0 HA SER A 16 3.881 2.947 -7.697 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.884 2.381 -7.626 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.759 2.949 -9.035 1.00 0.00 H new ATOM 0 HG SER A 16 1.514 0.643 -9.024 1.00 0.00 H new ATOM 212 N GLU A 17 2.832 4.944 -5.760 1.00 0.00 N ATOM 213 CA GLU A 17 2.554 6.330 -5.403 1.00 0.00 C ATOM 214 C GLU A 17 3.840 7.069 -5.045 1.00 0.00 C ATOM 215 O GLU A 17 4.048 8.212 -5.456 1.00 0.00 O ATOM 216 CB GLU A 17 1.574 6.392 -4.230 1.00 0.00 C ATOM 217 CG GLU A 17 0.386 5.455 -4.379 1.00 0.00 C ATOM 218 CD GLU A 17 -0.760 6.085 -5.146 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.734 6.041 -6.394 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.684 6.622 -4.499 1.00 0.00 O ATOM 0 H GLU A 17 3.239 4.388 -5.008 1.00 0.00 H new ATOM 0 HA GLU A 17 2.105 6.817 -6.268 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.105 6.148 -3.310 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.209 7.414 -4.126 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.706 4.547 -4.891 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.037 5.157 -3.390 1.00 0.00 H new ATOM 227 N CYS A 18 4.700 6.409 -4.277 1.00 0.00 N ATOM 228 CA CYS A 18 5.966 7.002 -3.862 1.00 0.00 C ATOM 229 C CYS A 18 7.139 6.107 -4.251 1.00 0.00 C ATOM 230 O CYS A 18 8.170 6.587 -4.720 1.00 0.00 O ATOM 231 CB CYS A 18 5.970 7.239 -2.350 1.00 0.00 C ATOM 232 SG CYS A 18 5.707 5.732 -1.361 1.00 0.00 S ATOM 0 H CYS A 18 4.543 5.463 -3.929 1.00 0.00 H new ATOM 0 HA CYS A 18 6.076 7.958 -4.373 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.923 7.686 -2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.193 7.962 -2.104 1.00 0.00 H new ATOM 0 HG CYS A 18 4.668 5.093 -1.811 1.00 0.00 H new ATOM 237 N GLY A 19 6.972 4.803 -4.053 1.00 0.00 N ATOM 238 CA GLY A 19 8.025 3.862 -4.389 1.00 0.00 C ATOM 239 C GLY A 19 8.347 2.920 -3.245 1.00 0.00 C ATOM 240 O GLY A 19 9.280 2.122 -3.332 1.00 0.00 O ATOM 0 H GLY A 19 6.127 4.382 -3.666 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.724 3.281 -5.261 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.924 4.412 -4.667 1.00 0.00 H new ATOM 244 N LYS A 20 7.575 3.015 -2.168 1.00 0.00 N ATOM 245 CA LYS A 20 7.783 2.166 -1.001 1.00 0.00 C ATOM 246 C LYS A 20 7.913 0.702 -1.409 1.00 0.00 C ATOM 247 O LYS A 20 7.644 0.341 -2.554 1.00 0.00 O ATOM 248 CB LYS A 20 6.626 2.330 -0.013 1.00 0.00 C ATOM 249 CG LYS A 20 7.051 2.241 1.443 1.00 0.00 C ATOM 250 CD LYS A 20 7.378 3.611 2.012 1.00 0.00 C ATOM 251 CE LYS A 20 8.849 3.954 1.831 1.00 0.00 C ATOM 252 NZ LYS A 20 9.735 2.983 2.531 1.00 0.00 N ATOM 0 H LYS A 20 6.799 3.672 -2.079 1.00 0.00 H new ATOM 0 HA LYS A 20 8.711 2.474 -0.519 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.147 3.294 -0.184 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.878 1.562 -0.212 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.254 1.783 2.029 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.923 1.592 1.530 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.764 4.366 1.521 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.125 3.635 3.072 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.091 3.966 0.768 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.037 4.958 2.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.616 3.458 2.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.251 2.618 3.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.958 2.193 1.892 1.00 0.00 H new ATOM 266 N ALA A 21 8.325 -0.136 -0.464 1.00 0.00 N ATOM 267 CA ALA A 21 8.487 -1.561 -0.725 1.00 0.00 C ATOM 268 C ALA A 21 7.871 -2.397 0.392 1.00 0.00 C ATOM 269 O ALA A 21 7.743 -1.938 1.527 1.00 0.00 O ATOM 270 CB ALA A 21 9.961 -1.904 -0.891 1.00 0.00 C ATOM 0 H ALA A 21 8.553 0.147 0.489 1.00 0.00 H new ATOM 0 HA ALA A 21 7.964 -1.797 -1.652 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.067 -2.971 -1.085 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.374 -1.340 -1.728 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.499 -1.646 0.021 1.00 0.00 H new ATOM 276 N PHE A 22 7.489 -3.627 0.062 1.00 0.00 N ATOM 277 CA PHE A 22 6.884 -4.527 1.038 1.00 0.00 C ATOM 278 C PHE A 22 7.102 -5.984 0.641 1.00 0.00 C ATOM 279 O PHE A 22 7.285 -6.297 -0.535 1.00 0.00 O ATOM 280 CB PHE A 22 5.387 -4.240 1.167 1.00 0.00 C ATOM 281 CG PHE A 22 5.073 -2.793 1.420 1.00 0.00 C ATOM 282 CD1 PHE A 22 4.927 -1.907 0.364 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.925 -2.318 2.713 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.639 -0.575 0.593 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.636 -0.987 2.948 1.00 0.00 C ATOM 286 CZ PHE A 22 4.494 -0.115 1.887 1.00 0.00 C ATOM 0 H PHE A 22 7.588 -4.023 -0.873 1.00 0.00 H new ATOM 0 HA PHE A 22 7.364 -4.355 2.001 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.884 -4.558 0.254 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.979 -4.840 1.981 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.040 -2.262 -0.650 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.037 -2.995 3.547 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.528 0.105 -0.239 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.521 -0.629 3.961 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.270 0.926 2.069 1.00 0.00 H new ATOM 296 N ILE A 23 7.081 -6.870 1.632 1.00 0.00 N ATOM 297 CA ILE A 23 7.275 -8.293 1.387 1.00 0.00 C ATOM 298 C ILE A 23 5.960 -8.973 1.019 1.00 0.00 C ATOM 299 O ILE A 23 5.937 -9.915 0.228 1.00 0.00 O ATOM 300 CB ILE A 23 7.878 -8.999 2.616 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.257 -8.418 2.939 1.00 0.00 C ATOM 302 CG2 ILE A 23 7.972 -10.498 2.373 1.00 0.00 C ATOM 303 CD1 ILE A 23 9.727 -8.724 4.344 1.00 0.00 C ATOM 0 H ILE A 23 6.932 -6.627 2.611 1.00 0.00 H new ATOM 0 HA ILE A 23 7.971 -8.377 0.552 1.00 0.00 H new ATOM 0 HB ILE A 23 7.224 -8.830 3.471 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.984 -8.811 2.228 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.228 -7.337 2.801 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.400 -10.983 3.250 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.976 -10.899 2.186 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.607 -10.687 1.508 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.711 -8.282 4.503 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.021 -8.307 5.063 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.788 -9.804 4.480 1.00 0.00 H new ATOM 315 N ARG A 24 4.867 -8.486 1.598 1.00 0.00 N ATOM 316 CA ARG A 24 3.548 -9.045 1.331 1.00 0.00 C ATOM 317 C ARG A 24 2.580 -7.959 0.870 1.00 0.00 C ATOM 318 O ARG A 24 2.593 -6.843 1.387 1.00 0.00 O ATOM 319 CB ARG A 24 3.000 -9.735 2.581 1.00 0.00 C ATOM 320 CG ARG A 24 3.961 -10.742 3.192 1.00 0.00 C ATOM 321 CD ARG A 24 3.217 -11.868 3.893 1.00 0.00 C ATOM 322 NE ARG A 24 2.773 -11.482 5.230 1.00 0.00 N ATOM 323 CZ ARG A 24 2.458 -12.355 6.180 1.00 0.00 C ATOM 324 NH1 ARG A 24 2.537 -13.657 5.941 1.00 0.00 N ATOM 325 NH2 ARG A 24 2.062 -11.926 7.372 1.00 0.00 N ATOM 0 H ARG A 24 4.869 -7.706 2.255 1.00 0.00 H new ATOM 0 HA ARG A 24 3.648 -9.781 0.533 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.758 -8.978 3.327 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.069 -10.242 2.327 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.600 -11.157 2.412 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.614 -10.238 3.904 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.354 -12.160 3.295 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.865 -12.741 3.964 1.00 0.00 H new ATOM 0 HE ARG A 24 2.701 -10.488 5.446 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.840 -13.990 5.026 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.295 -14.325 6.672 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.999 -10.925 7.559 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.820 -12.597 8.101 1.00 0.00 H new ATOM 339 N ASN A 25 1.742 -8.295 -0.106 1.00 0.00 N ATOM 340 CA ASN A 25 0.768 -7.349 -0.637 1.00 0.00 C ATOM 341 C ASN A 25 0.003 -6.664 0.492 1.00 0.00 C ATOM 342 O ASN A 25 -0.043 -5.437 0.569 1.00 0.00 O ATOM 343 CB ASN A 25 -0.211 -8.062 -1.571 1.00 0.00 C ATOM 344 CG ASN A 25 -0.779 -7.137 -2.630 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.957 -5.870 -2.274 1.00 0.00 O flip ATOM 346 ND2 ASN A 25 -1.054 -7.556 -3.754 1.00 0.00 N flip ATOM 0 H ASN A 25 1.718 -9.215 -0.545 1.00 0.00 H new ATOM 0 HA ASN A 25 1.308 -6.588 -1.200 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.296 -8.896 -2.056 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.028 -8.483 -0.984 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.901 -8.538 -3.984 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.435 -6.921 -4.456 1.00 0.00 H new ATOM 353 N SER A 26 -0.595 -7.467 1.366 1.00 0.00 N ATOM 354 CA SER A 26 -1.361 -6.940 2.490 1.00 0.00 C ATOM 355 C SER A 26 -0.620 -5.785 3.157 1.00 0.00 C ATOM 356 O SER A 26 -1.235 -4.822 3.614 1.00 0.00 O ATOM 357 CB SER A 26 -1.633 -8.044 3.512 1.00 0.00 C ATOM 358 OG SER A 26 -0.440 -8.728 3.855 1.00 0.00 O ATOM 0 H SER A 26 -0.564 -8.485 1.318 1.00 0.00 H new ATOM 0 HA SER A 26 -2.311 -6.568 2.108 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.079 -7.612 4.408 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.356 -8.750 3.105 1.00 0.00 H new ATOM 0 HG SER A 26 -0.641 -9.428 4.511 1.00 0.00 H new ATOM 364 N GLN A 27 0.704 -5.890 3.208 1.00 0.00 N ATOM 365 CA GLN A 27 1.528 -4.855 3.820 1.00 0.00 C ATOM 366 C GLN A 27 1.489 -3.571 2.998 1.00 0.00 C ATOM 367 O GLN A 27 1.235 -2.489 3.529 1.00 0.00 O ATOM 368 CB GLN A 27 2.972 -5.340 3.961 1.00 0.00 C ATOM 369 CG GLN A 27 3.103 -6.643 4.734 1.00 0.00 C ATOM 370 CD GLN A 27 3.293 -6.421 6.222 1.00 0.00 C ATOM 371 OE1 GLN A 27 2.625 -5.582 6.827 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.208 -7.175 6.821 1.00 0.00 N ATOM 0 H GLN A 27 1.228 -6.681 2.833 1.00 0.00 H new ATOM 0 HA GLN A 27 1.125 -4.643 4.810 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.401 -5.472 2.968 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.558 -4.569 4.462 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.212 -7.249 4.572 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.949 -7.209 4.344 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.739 -7.858 6.281 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.380 -7.071 7.821 1.00 0.00 H new ATOM 381 N LEU A 28 1.743 -3.697 1.700 1.00 0.00 N ATOM 382 CA LEU A 28 1.737 -2.547 0.804 1.00 0.00 C ATOM 383 C LEU A 28 0.390 -1.832 0.844 1.00 0.00 C ATOM 384 O LEU A 28 0.321 -0.632 1.112 1.00 0.00 O ATOM 385 CB LEU A 28 2.051 -2.988 -0.627 1.00 0.00 C ATOM 386 CG LEU A 28 1.631 -2.022 -1.735 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.380 -0.704 -1.606 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.870 -2.642 -3.103 1.00 0.00 C ATOM 0 H LEU A 28 1.956 -4.585 1.245 1.00 0.00 H new ATOM 0 HA LEU A 28 2.506 -1.852 1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.125 -3.156 -0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.565 -3.947 -0.805 1.00 0.00 H new ATOM 0 HG LEU A 28 0.565 -1.822 -1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.068 -0.029 -2.403 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.157 -0.252 -0.640 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.452 -0.886 -1.683 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.565 -1.940 -3.879 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.929 -2.873 -3.218 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.287 -3.559 -3.194 1.00 0.00 H new ATOM 400 N ILE A 29 -0.677 -2.577 0.578 1.00 0.00 N ATOM 401 CA ILE A 29 -2.022 -2.015 0.587 1.00 0.00 C ATOM 402 C ILE A 29 -2.223 -1.090 1.782 1.00 0.00 C ATOM 403 O ILE A 29 -2.716 0.029 1.639 1.00 0.00 O ATOM 404 CB ILE A 29 -3.094 -3.120 0.621 1.00 0.00 C ATOM 405 CG1 ILE A 29 -2.996 -3.995 -0.630 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.482 -2.509 0.739 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.600 -5.371 -0.455 1.00 0.00 C ATOM 0 H ILE A 29 -0.637 -3.571 0.354 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.131 -1.443 -0.334 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.919 -3.747 1.495 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.496 -3.490 -1.456 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.947 -4.100 -0.908 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.228 -3.303 0.762 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.546 -1.925 1.657 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.668 -1.861 -0.117 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.494 -5.935 -1.382 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.084 -5.895 0.350 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.657 -5.275 -0.207 1.00 0.00 H new ATOM 419 N VAL A 30 -1.837 -1.565 2.963 1.00 0.00 N ATOM 420 CA VAL A 30 -1.972 -0.780 4.184 1.00 0.00 C ATOM 421 C VAL A 30 -1.310 0.586 4.035 1.00 0.00 C ATOM 422 O VAL A 30 -1.811 1.589 4.543 1.00 0.00 O ATOM 423 CB VAL A 30 -1.354 -1.509 5.391 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.427 -0.638 6.636 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.051 -2.842 5.622 1.00 0.00 C ATOM 0 H VAL A 30 -1.428 -2.490 3.099 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.040 -0.646 4.358 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.304 -1.706 5.175 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.985 -1.170 7.479 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.879 0.289 6.464 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.469 -0.407 6.858 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.602 -3.344 6.479 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.110 -2.670 5.816 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.942 -3.468 4.736 1.00 0.00 H new ATOM 435 N HIS A 31 -0.180 0.616 3.335 1.00 0.00 N ATOM 436 CA HIS A 31 0.551 1.859 3.119 1.00 0.00 C ATOM 437 C HIS A 31 -0.124 2.707 2.044 1.00 0.00 C ATOM 438 O HIS A 31 0.087 3.917 1.973 1.00 0.00 O ATOM 439 CB HIS A 31 1.996 1.562 2.717 1.00 0.00 C ATOM 440 CG HIS A 31 2.750 2.770 2.253 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.272 3.709 3.118 1.00 0.00 N ATOM 442 CD2 HIS A 31 3.070 3.190 1.007 1.00 0.00 C ATOM 443 CE1 HIS A 31 3.879 4.655 2.423 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.771 4.363 1.139 1.00 0.00 N ATOM 0 H HIS A 31 0.249 -0.205 2.908 1.00 0.00 H new ATOM 0 HA HIS A 31 0.549 2.420 4.054 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.518 1.123 3.567 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.997 0.816 1.922 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.820 2.694 0.081 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.378 5.520 2.835 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.147 4.919 0.371 1.00 0.00 H new ATOM 452 N GLN A 32 -0.934 2.062 1.212 1.00 0.00 N ATOM 453 CA GLN A 32 -1.639 2.757 0.140 1.00 0.00 C ATOM 454 C GLN A 32 -2.914 3.411 0.662 1.00 0.00 C ATOM 455 O GLN A 32 -3.453 4.326 0.039 1.00 0.00 O ATOM 456 CB GLN A 32 -1.976 1.785 -0.991 1.00 0.00 C ATOM 457 CG GLN A 32 -0.756 1.278 -1.742 1.00 0.00 C ATOM 458 CD GLN A 32 -1.120 0.509 -2.997 1.00 0.00 C ATOM 459 OE1 GLN A 32 -1.849 -0.482 -2.942 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.615 0.963 -4.138 1.00 0.00 N ATOM 0 H GLN A 32 -1.119 1.060 1.259 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.984 3.538 -0.245 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.517 0.934 -0.578 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.646 2.278 -1.695 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.122 2.123 -2.010 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.170 0.636 -1.084 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.015 1.788 -4.138 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.827 0.487 -5.015 1.00 0.00 H new ATOM 469 N ARG A 33 -3.390 2.936 1.808 1.00 0.00 N ATOM 470 CA ARG A 33 -4.603 3.474 2.413 1.00 0.00 C ATOM 471 C ARG A 33 -4.484 4.981 2.622 1.00 0.00 C ATOM 472 O ARG A 33 -5.440 5.727 2.406 1.00 0.00 O ATOM 473 CB ARG A 33 -4.882 2.784 3.749 1.00 0.00 C ATOM 474 CG ARG A 33 -5.090 1.283 3.627 1.00 0.00 C ATOM 475 CD ARG A 33 -5.548 0.675 4.944 1.00 0.00 C ATOM 476 NE ARG A 33 -7.002 0.681 5.073 1.00 0.00 N ATOM 477 CZ ARG A 33 -7.647 0.215 6.137 1.00 0.00 C ATOM 478 NH1 ARG A 33 -6.970 -0.291 7.158 1.00 0.00 N ATOM 479 NH2 ARG A 33 -8.973 0.255 6.180 1.00 0.00 N ATOM 0 H ARG A 33 -2.955 2.180 2.336 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.433 3.283 1.733 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.050 2.973 4.427 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.768 3.230 4.200 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.831 1.079 2.854 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.160 0.810 3.311 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.182 -0.349 5.017 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.108 1.231 5.772 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.553 1.064 4.305 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.951 -0.323 7.128 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.468 -0.648 7.973 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.497 0.644 5.396 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.468 -0.103 6.997 1.00 0.00 H new ATOM 493 N THR A 34 -3.303 5.423 3.045 1.00 0.00 N ATOM 494 CA THR A 34 -3.059 6.840 3.285 1.00 0.00 C ATOM 495 C THR A 34 -3.006 7.618 1.975 1.00 0.00 C ATOM 496 O THR A 34 -3.448 8.766 1.904 1.00 0.00 O ATOM 497 CB THR A 34 -1.744 7.061 4.054 1.00 0.00 C ATOM 498 OG1 THR A 34 -1.579 8.451 4.354 1.00 0.00 O ATOM 499 CG2 THR A 34 -0.554 6.567 3.245 1.00 0.00 C ATOM 0 H THR A 34 -2.501 4.820 3.228 1.00 0.00 H new ATOM 0 HA THR A 34 -3.890 7.206 3.888 1.00 0.00 H new ATOM 0 HB THR A 34 -1.793 6.493 4.983 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.741 8.583 4.845 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.364 6.734 3.809 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.668 5.502 3.044 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.504 7.111 2.302 1.00 0.00 H new ATOM 507 N HIS A 35 -2.462 6.988 0.939 1.00 0.00 N ATOM 508 CA HIS A 35 -2.352 7.622 -0.370 1.00 0.00 C ATOM 509 C HIS A 35 -3.731 7.861 -0.975 1.00 0.00 C ATOM 510 O HIS A 35 -3.941 8.832 -1.702 1.00 0.00 O ATOM 511 CB HIS A 35 -1.512 6.756 -1.310 1.00 0.00 C ATOM 512 CG HIS A 35 -0.045 7.049 -1.244 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.497 8.265 -1.602 1.00 0.00 N ATOM 514 CD2 HIS A 35 0.995 6.275 -0.856 1.00 0.00 C ATOM 515 CE1 HIS A 35 1.807 8.226 -1.439 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.135 7.029 -0.987 1.00 0.00 N ATOM 0 H HIS A 35 -2.090 6.039 0.980 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.860 8.586 -0.240 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.676 5.706 -1.067 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.858 6.904 -2.333 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.939 5.254 -0.508 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.493 9.035 -1.641 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.081 6.716 -0.770 1.00 0.00 H new