USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 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 24 HIS : no HD1:sc= -6.86! C(o=-9!,f=-5.4!) USER MOD Set 1.2: A 27 ASN : amide:sc= -2.12! C(o=-9!,f=-6.2!) USER MOD Set 2.1: A 15 CYS SG : rot -40:sc= -0.622 USER MOD Set 2.2: A 18 CYS SG : rot -59:sc= 0.112 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -7.22! C(o=-10!,f=-11!) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -2.47 X(o=-10,f=-10) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00365 USER MOD Single : A 32 GLN : amide:sc= -1.57 K(o=-1.6,f=-3.4!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.383 -5.227 1.536 1.00 0.00 N ATOM 117 CA PRO A 12 -8.786 -3.886 1.101 1.00 0.00 C ATOM 118 C PRO A 12 -7.622 -3.090 0.522 1.00 0.00 C ATOM 119 O PRO A 12 -7.716 -2.542 -0.577 1.00 0.00 O ATOM 120 CB PRO A 12 -9.293 -3.232 2.389 1.00 0.00 C ATOM 121 CG PRO A 12 -8.584 -3.953 3.483 1.00 0.00 C ATOM 122 CD PRO A 12 -8.406 -5.366 3.002 1.00 0.00 C ATOM 0 HA PRO A 12 -9.529 -3.923 0.304 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.068 -2.166 2.407 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.374 -3.332 2.485 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.621 -3.489 3.696 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.162 -3.925 4.407 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.482 -5.805 3.379 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.222 -6.009 3.332 1.00 0.00 H new ATOM 130 N PHE A 13 -6.523 -3.030 1.267 1.00 0.00 N ATOM 131 CA PHE A 13 -5.340 -2.300 0.827 1.00 0.00 C ATOM 132 C PHE A 13 -4.108 -2.736 1.616 1.00 0.00 C ATOM 133 O PHE A 13 -4.113 -2.732 2.847 1.00 0.00 O ATOM 134 CB PHE A 13 -5.555 -0.794 0.987 1.00 0.00 C ATOM 135 CG PHE A 13 -6.737 -0.272 0.221 1.00 0.00 C ATOM 136 CD1 PHE A 13 -6.651 -0.050 -1.144 1.00 0.00 C ATOM 137 CD2 PHE A 13 -7.934 -0.005 0.865 1.00 0.00 C ATOM 138 CE1 PHE A 13 -7.737 0.430 -1.851 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.024 0.475 0.163 1.00 0.00 C ATOM 140 CZ PHE A 13 -8.925 0.692 -1.197 1.00 0.00 C ATOM 0 H PHE A 13 -6.427 -3.478 2.178 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.175 -2.526 -0.226 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.687 -0.564 2.044 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.658 -0.270 0.657 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.725 -0.254 -1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.017 -0.174 1.929 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.657 0.600 -2.914 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.951 0.680 0.677 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.775 1.066 -1.748 1.00 0.00 H new ATOM 150 N ILE A 14 -3.055 -3.111 0.897 1.00 0.00 N ATOM 151 CA ILE A 14 -1.817 -3.549 1.529 1.00 0.00 C ATOM 152 C ILE A 14 -0.622 -2.761 1.001 1.00 0.00 C ATOM 153 O ILE A 14 -0.282 -2.844 -0.179 1.00 0.00 O ATOM 154 CB ILE A 14 -1.568 -5.051 1.299 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.607 -5.883 2.053 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.160 -5.428 1.736 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.603 -7.346 1.670 1.00 0.00 C ATOM 0 H ILE A 14 -3.035 -3.120 -0.123 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.927 -3.367 2.598 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.665 -5.262 0.234 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.423 -5.796 3.124 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.598 -5.469 1.865 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.001 -6.493 1.567 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.566 -4.855 1.158 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.036 -5.206 2.796 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.364 -7.874 2.244 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.817 -7.444 0.606 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.624 -7.775 1.884 1.00 0.00 H new ATOM 169 N CYS A 15 0.012 -1.997 1.884 1.00 0.00 N ATOM 170 CA CYS A 15 1.170 -1.194 1.509 1.00 0.00 C ATOM 171 C CYS A 15 2.186 -2.032 0.739 1.00 0.00 C ATOM 172 O CYS A 15 2.659 -3.058 1.228 1.00 0.00 O ATOM 173 CB CYS A 15 1.826 -0.595 2.755 1.00 0.00 C ATOM 174 SG CYS A 15 2.957 0.790 2.407 1.00 0.00 S ATOM 0 H CYS A 15 -0.257 -1.917 2.865 1.00 0.00 H new ATOM 0 HA CYS A 15 0.827 -0.386 0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.045 -0.251 3.434 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.377 -1.379 3.275 1.00 0.00 H new ATOM 0 HG CYS A 15 3.646 0.529 1.336 1.00 0.00 H new ATOM 179 N SER A 16 2.518 -1.587 -0.469 1.00 0.00 N ATOM 180 CA SER A 16 3.475 -2.296 -1.309 1.00 0.00 C ATOM 181 C SER A 16 4.906 -1.903 -0.955 1.00 0.00 C ATOM 182 O SER A 16 5.797 -1.934 -1.803 1.00 0.00 O ATOM 183 CB SER A 16 3.205 -2.003 -2.786 1.00 0.00 C ATOM 184 OG SER A 16 2.105 -2.760 -3.263 1.00 0.00 O ATOM 0 H SER A 16 2.138 -0.738 -0.888 1.00 0.00 H new ATOM 0 HA SER A 16 3.355 -3.364 -1.130 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.004 -0.940 -2.918 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.093 -2.235 -3.374 1.00 0.00 H new ATOM 0 HG SER A 16 1.951 -2.554 -4.209 1.00 0.00 H new ATOM 190 N GLU A 17 5.116 -1.533 0.305 1.00 0.00 N ATOM 191 CA GLU A 17 6.438 -1.133 0.772 1.00 0.00 C ATOM 192 C GLU A 17 6.802 -1.859 2.063 1.00 0.00 C ATOM 193 O GLU A 17 7.955 -2.239 2.272 1.00 0.00 O ATOM 194 CB GLU A 17 6.489 0.380 0.993 1.00 0.00 C ATOM 195 CG GLU A 17 6.164 1.189 -0.252 1.00 0.00 C ATOM 196 CD GLU A 17 6.675 2.614 -0.172 1.00 0.00 C ATOM 197 OE1 GLU A 17 7.906 2.808 -0.258 1.00 0.00 O ATOM 198 OE2 GLU A 17 5.845 3.535 -0.022 1.00 0.00 O ATOM 0 H GLU A 17 4.388 -1.502 1.019 1.00 0.00 H new ATOM 0 HA GLU A 17 7.163 -1.406 0.006 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.787 0.647 1.783 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.484 0.654 1.345 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.600 0.699 -1.123 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.084 1.202 -0.401 1.00 0.00 H new ATOM 205 N CYS A 18 5.811 -2.048 2.928 1.00 0.00 N ATOM 206 CA CYS A 18 6.025 -2.727 4.200 1.00 0.00 C ATOM 207 C CYS A 18 5.082 -3.918 4.346 1.00 0.00 C ATOM 208 O CYS A 18 5.502 -5.015 4.712 1.00 0.00 O ATOM 209 CB CYS A 18 5.819 -1.754 5.363 1.00 0.00 C ATOM 210 SG CYS A 18 4.165 -0.992 5.410 1.00 0.00 S ATOM 0 H CYS A 18 4.851 -1.740 2.771 1.00 0.00 H new ATOM 0 HA CYS A 18 7.051 -3.094 4.219 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.990 -2.283 6.300 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.569 -0.966 5.300 1.00 0.00 H new ATOM 0 HG CYS A 18 3.954 -0.344 4.303 1.00 0.00 H new ATOM 215 N GLY A 19 3.804 -3.693 4.056 1.00 0.00 N ATOM 216 CA GLY A 19 2.822 -4.756 4.161 1.00 0.00 C ATOM 217 C GLY A 19 1.800 -4.496 5.250 1.00 0.00 C ATOM 218 O GLY A 19 1.484 -5.386 6.041 1.00 0.00 O ATOM 0 H GLY A 19 3.432 -2.794 3.750 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.310 -4.869 3.206 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.331 -5.698 4.363 1.00 0.00 H new ATOM 222 N LYS A 20 1.283 -3.273 5.294 1.00 0.00 N ATOM 223 CA LYS A 20 0.291 -2.897 6.295 1.00 0.00 C ATOM 224 C LYS A 20 -1.106 -2.849 5.685 1.00 0.00 C ATOM 225 O LYS A 20 -1.280 -2.432 4.540 1.00 0.00 O ATOM 226 CB LYS A 20 0.641 -1.537 6.903 1.00 0.00 C ATOM 227 CG LYS A 20 0.098 -1.342 8.308 1.00 0.00 C ATOM 228 CD LYS A 20 0.754 -0.159 9.000 1.00 0.00 C ATOM 229 CE LYS A 20 2.046 -0.565 9.692 1.00 0.00 C ATOM 230 NZ LYS A 20 2.323 0.277 10.889 1.00 0.00 N ATOM 0 H LYS A 20 1.534 -2.525 4.648 1.00 0.00 H new ATOM 0 HA LYS A 20 0.299 -3.652 7.081 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.725 -1.425 6.923 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.251 -0.749 6.259 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.980 -1.187 8.264 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.267 -2.246 8.893 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.962 0.622 8.269 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.065 0.264 9.732 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.985 -1.612 9.991 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.876 -0.482 8.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.212 -0.031 11.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.407 1.273 10.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.544 0.178 11.571 1.00 0.00 H new ATOM 244 N VAL A 21 -2.099 -3.277 6.458 1.00 0.00 N ATOM 245 CA VAL A 21 -3.482 -3.280 5.994 1.00 0.00 C ATOM 246 C VAL A 21 -4.260 -2.108 6.581 1.00 0.00 C ATOM 247 O VAL A 21 -4.283 -1.909 7.795 1.00 0.00 O ATOM 248 CB VAL A 21 -4.196 -4.593 6.366 1.00 0.00 C ATOM 249 CG1 VAL A 21 -5.580 -4.645 5.737 1.00 0.00 C ATOM 250 CG2 VAL A 21 -3.362 -5.792 5.938 1.00 0.00 C ATOM 0 H VAL A 21 -1.972 -3.626 7.408 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.452 -3.186 4.908 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.314 -4.628 7.449 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.069 -5.580 6.011 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.175 -3.805 6.096 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.489 -4.587 4.652 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.881 -6.711 6.208 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.212 -5.764 4.859 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.395 -5.760 6.440 1.00 0.00 H new ATOM 260 N PHE A 22 -4.899 -1.334 5.709 1.00 0.00 N ATOM 261 CA PHE A 22 -5.679 -0.180 6.140 1.00 0.00 C ATOM 262 C PHE A 22 -7.147 -0.342 5.757 1.00 0.00 C ATOM 263 O PHE A 22 -7.474 -0.999 4.768 1.00 0.00 O ATOM 264 CB PHE A 22 -5.118 1.102 5.521 1.00 0.00 C ATOM 265 CG PHE A 22 -3.620 1.195 5.589 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.826 0.340 4.841 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.007 2.136 6.399 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.448 0.422 4.902 1.00 0.00 C ATOM 269 CE2 PHE A 22 -1.629 2.224 6.463 1.00 0.00 C ATOM 270 CZ PHE A 22 -0.848 1.366 5.713 1.00 0.00 C ATOM 0 H PHE A 22 -4.892 -1.485 4.700 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.610 -0.112 7.226 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.431 1.160 4.478 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.551 1.962 6.032 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.289 -0.398 4.203 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.613 2.809 6.988 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.840 -0.252 4.316 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.163 2.963 7.099 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.229 1.433 5.761 1.00 0.00 H new ATOM 280 N THR A 23 -8.029 0.261 6.549 1.00 0.00 N ATOM 281 CA THR A 23 -9.462 0.182 6.295 1.00 0.00 C ATOM 282 C THR A 23 -9.866 1.088 5.137 1.00 0.00 C ATOM 283 O THR A 23 -10.570 0.663 4.220 1.00 0.00 O ATOM 284 CB THR A 23 -10.276 0.571 7.544 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.992 -0.335 8.615 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.767 0.558 7.244 1.00 0.00 C ATOM 0 H THR A 23 -7.776 0.809 7.371 1.00 0.00 H new ATOM 0 HA THR A 23 -9.680 -0.854 6.036 1.00 0.00 H new ATOM 0 HB THR A 23 -9.990 1.581 7.837 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.512 -0.080 9.406 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.321 0.836 8.141 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.984 1.270 6.448 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.066 -0.441 6.928 1.00 0.00 H new ATOM 294 N HIS A 24 -9.416 2.338 5.185 1.00 0.00 N ATOM 295 CA HIS A 24 -9.730 3.303 4.138 1.00 0.00 C ATOM 296 C HIS A 24 -8.473 3.702 3.371 1.00 0.00 C ATOM 297 O HIS A 24 -7.511 4.203 3.953 1.00 0.00 O ATOM 298 CB HIS A 24 -10.389 4.545 4.740 1.00 0.00 C ATOM 299 CG HIS A 24 -9.673 5.079 5.942 1.00 0.00 C ATOM 300 ND1 HIS A 24 -9.161 6.358 6.006 1.00 0.00 N ATOM 301 CD2 HIS A 24 -9.385 4.500 7.131 1.00 0.00 C ATOM 302 CE1 HIS A 24 -8.588 6.542 7.182 1.00 0.00 C ATOM 303 NE2 HIS A 24 -8.711 5.430 7.884 1.00 0.00 N ATOM 0 H HIS A 24 -8.833 2.706 5.937 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.425 2.833 3.442 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.438 5.325 3.980 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.416 4.304 5.016 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.638 3.494 7.432 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -8.102 7.448 7.513 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.362 5.285 8.831 1.00 0.00 H new ATOM 311 N LYS A 25 -8.487 3.475 2.062 1.00 0.00 N ATOM 312 CA LYS A 25 -7.349 3.810 1.215 1.00 0.00 C ATOM 313 C LYS A 25 -6.628 5.049 1.737 1.00 0.00 C ATOM 314 O LYS A 25 -5.429 5.012 2.015 1.00 0.00 O ATOM 315 CB LYS A 25 -7.810 4.045 -0.225 1.00 0.00 C ATOM 316 CG LYS A 25 -6.698 4.500 -1.154 1.00 0.00 C ATOM 317 CD LYS A 25 -7.180 4.608 -2.591 1.00 0.00 C ATOM 318 CE LYS A 25 -7.034 3.287 -3.329 1.00 0.00 C ATOM 319 NZ LYS A 25 -7.112 3.464 -4.805 1.00 0.00 N ATOM 0 H LYS A 25 -9.275 3.060 1.564 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.654 2.971 1.235 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.242 3.123 -0.614 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.602 4.794 -0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.319 5.467 -0.823 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.867 3.797 -1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.225 4.919 -2.603 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.612 5.380 -3.109 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.080 2.829 -3.068 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.816 2.601 -3.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.008 2.540 -5.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.032 3.877 -5.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.350 4.098 -5.119 1.00 0.00 H new ATOM 333 N THR A 26 -7.367 6.147 1.869 1.00 0.00 N ATOM 334 CA THR A 26 -6.799 7.396 2.358 1.00 0.00 C ATOM 335 C THR A 26 -5.714 7.138 3.397 1.00 0.00 C ATOM 336 O THR A 26 -4.599 7.644 3.283 1.00 0.00 O ATOM 337 CB THR A 26 -7.881 8.302 2.975 1.00 0.00 C ATOM 338 OG1 THR A 26 -8.980 8.440 2.069 1.00 0.00 O ATOM 339 CG2 THR A 26 -7.314 9.674 3.306 1.00 0.00 C ATOM 0 H THR A 26 -8.361 6.195 1.644 1.00 0.00 H new ATOM 0 HA THR A 26 -6.360 7.901 1.498 1.00 0.00 H new ATOM 0 HB THR A 26 -8.229 7.838 3.898 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.664 9.016 2.470 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.097 10.296 3.740 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.497 9.568 4.020 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.941 10.143 2.395 1.00 0.00 H new ATOM 347 N ASN A 27 -6.049 6.346 4.410 1.00 0.00 N ATOM 348 CA ASN A 27 -5.102 6.020 5.471 1.00 0.00 C ATOM 349 C ASN A 27 -3.822 5.425 4.893 1.00 0.00 C ATOM 350 O ASN A 27 -2.717 5.830 5.257 1.00 0.00 O ATOM 351 CB ASN A 27 -5.732 5.038 6.461 1.00 0.00 C ATOM 352 CG ASN A 27 -5.191 5.208 7.867 1.00 0.00 C ATOM 353 OD1 ASN A 27 -4.200 4.582 8.244 1.00 0.00 O ATOM 354 ND2 ASN A 27 -5.841 6.060 8.652 1.00 0.00 N ATOM 0 H ASN A 27 -6.968 5.918 4.519 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.849 6.942 5.995 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.813 5.179 6.471 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.547 4.018 6.124 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.523 6.216 9.608 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.658 6.558 8.298 1.00 0.00 H new ATOM 361 N LEU A 28 -3.977 4.464 3.990 1.00 0.00 N ATOM 362 CA LEU A 28 -2.834 3.813 3.360 1.00 0.00 C ATOM 363 C LEU A 28 -1.967 4.829 2.623 1.00 0.00 C ATOM 364 O LEU A 28 -0.744 4.839 2.770 1.00 0.00 O ATOM 365 CB LEU A 28 -3.309 2.731 2.389 1.00 0.00 C ATOM 366 CG LEU A 28 -2.294 2.281 1.337 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.169 1.489 1.984 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.977 1.456 0.256 1.00 0.00 C ATOM 0 H LEU A 28 -4.884 4.118 3.677 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.233 3.351 4.143 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.613 1.859 2.968 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.197 3.097 1.875 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.864 3.168 0.872 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.457 1.178 1.220 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.662 2.113 2.720 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.581 0.608 2.477 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.240 1.144 -0.484 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.435 0.575 0.706 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.746 2.057 -0.229 1.00 0.00 H new ATOM 380 N ILE A 29 -2.608 5.683 1.833 1.00 0.00 N ATOM 381 CA ILE A 29 -1.896 6.705 1.076 1.00 0.00 C ATOM 382 C ILE A 29 -1.068 7.594 1.997 1.00 0.00 C ATOM 383 O ILE A 29 0.098 7.876 1.721 1.00 0.00 O ATOM 384 CB ILE A 29 -2.867 7.586 0.268 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.680 6.729 -0.704 1.00 0.00 C ATOM 386 CG2 ILE A 29 -2.103 8.666 -0.482 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.880 7.445 -1.283 1.00 0.00 C ATOM 0 H ILE A 29 -3.619 5.688 1.700 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.233 6.182 0.387 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.556 8.070 0.960 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.033 6.405 -1.519 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.018 5.830 -0.188 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.803 9.280 -1.048 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.565 9.292 0.230 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.393 8.201 -1.166 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.409 6.777 -1.963 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.549 7.745 -0.476 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.548 8.329 -1.828 1.00 0.00 H new ATOM 399 N ILE A 30 -1.678 8.031 3.094 1.00 0.00 N ATOM 400 CA ILE A 30 -0.995 8.886 4.058 1.00 0.00 C ATOM 401 C ILE A 30 0.119 8.128 4.772 1.00 0.00 C ATOM 402 O ILE A 30 1.164 8.695 5.093 1.00 0.00 O ATOM 403 CB ILE A 30 -1.974 9.445 5.107 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.131 10.173 4.419 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.249 10.379 6.064 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.247 10.563 5.363 1.00 0.00 C ATOM 0 H ILE A 30 -2.643 7.807 3.337 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.565 9.715 3.496 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.382 8.613 5.681 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.747 11.070 3.933 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.536 9.534 3.635 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -1.955 10.766 6.799 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.456 9.833 6.574 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.816 11.209 5.505 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.032 11.075 4.806 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.658 9.668 5.830 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.856 11.228 6.133 1.00 0.00 H new ATOM 418 N HIS A 31 -0.111 6.842 5.018 1.00 0.00 N ATOM 419 CA HIS A 31 0.875 6.005 5.692 1.00 0.00 C ATOM 420 C HIS A 31 2.094 5.778 4.804 1.00 0.00 C ATOM 421 O HIS A 31 3.233 5.922 5.249 1.00 0.00 O ATOM 422 CB HIS A 31 0.255 4.662 6.080 1.00 0.00 C ATOM 423 CG HIS A 31 1.255 3.555 6.209 1.00 0.00 C ATOM 424 ND1 HIS A 31 1.602 2.991 7.419 1.00 0.00 N ATOM 425 CD2 HIS A 31 1.984 2.906 5.271 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.502 2.044 7.219 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.750 1.973 5.924 1.00 0.00 N ATOM 0 H HIS A 31 -0.971 6.357 4.761 1.00 0.00 H new ATOM 0 HA HIS A 31 1.197 6.523 6.595 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.273 4.775 7.027 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.487 4.384 5.332 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.966 3.088 4.207 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.957 1.433 7.984 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.405 1.329 5.481 1.00 0.00 H new ATOM 435 N GLN A 32 1.847 5.422 3.548 1.00 0.00 N ATOM 436 CA GLN A 32 2.926 5.174 2.598 1.00 0.00 C ATOM 437 C GLN A 32 3.933 6.319 2.608 1.00 0.00 C ATOM 438 O GLN A 32 5.071 6.162 2.164 1.00 0.00 O ATOM 439 CB GLN A 32 2.360 4.988 1.189 1.00 0.00 C ATOM 440 CG GLN A 32 1.556 3.709 1.020 1.00 0.00 C ATOM 441 CD GLN A 32 0.652 3.745 -0.197 1.00 0.00 C ATOM 442 OE1 GLN A 32 0.281 4.816 -0.678 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.292 2.571 -0.702 1.00 0.00 N ATOM 0 H GLN A 32 0.910 5.299 3.164 1.00 0.00 H new ATOM 0 HA GLN A 32 3.439 4.261 2.899 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.726 5.841 0.946 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.182 4.988 0.473 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.239 2.863 0.936 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.952 3.543 1.912 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.623 1.708 -0.271 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.315 2.533 -1.521 1.00 0.00 H new ATOM 452 N LYS A 33 3.508 7.470 3.116 1.00 0.00 N ATOM 453 CA LYS A 33 4.373 8.642 3.185 1.00 0.00 C ATOM 454 C LYS A 33 5.635 8.341 3.986 1.00 0.00 C ATOM 455 O LYS A 33 6.693 8.918 3.734 1.00 0.00 O ATOM 456 CB LYS A 33 3.623 9.818 3.817 1.00 0.00 C ATOM 457 CG LYS A 33 2.471 10.330 2.970 1.00 0.00 C ATOM 458 CD LYS A 33 2.161 11.787 3.273 1.00 0.00 C ATOM 459 CE LYS A 33 0.979 12.286 2.456 1.00 0.00 C ATOM 460 NZ LYS A 33 1.372 12.624 1.060 1.00 0.00 N ATOM 0 H LYS A 33 2.569 7.617 3.486 1.00 0.00 H new ATOM 0 HA LYS A 33 4.664 8.908 2.169 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.240 9.513 4.791 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.325 10.634 3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.718 10.222 1.914 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.585 9.723 3.154 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.945 11.901 4.335 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.037 12.399 3.059 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.201 11.523 2.439 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.552 13.166 2.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.539 12.960 0.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.096 13.370 1.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.756 11.778 0.593 1.00 0.00 H new ATOM 474 N ILE A 34 5.517 7.434 4.949 1.00 0.00 N ATOM 475 CA ILE A 34 6.649 7.055 5.785 1.00 0.00 C ATOM 476 C ILE A 34 7.760 6.424 4.951 1.00 0.00 C ATOM 477 O ILE A 34 8.854 6.161 5.452 1.00 0.00 O ATOM 478 CB ILE A 34 6.229 6.068 6.890 1.00 0.00 C ATOM 479 CG1 ILE A 34 5.929 4.693 6.289 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.018 6.600 7.641 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.768 3.603 7.326 1.00 0.00 C ATOM 0 H ILE A 34 4.648 6.947 5.170 1.00 0.00 H new ATOM 0 HA ILE A 34 7.019 7.970 6.249 1.00 0.00 H new ATOM 0 HB ILE A 34 7.053 5.962 7.596 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.017 4.756 5.695 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.735 4.419 5.608 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.732 5.892 8.419 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.265 7.559 8.096 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.188 6.731 6.947 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.557 2.656 6.829 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.687 3.512 7.904 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.943 3.854 7.993 1.00 0.00 H new ATOM 493 N HIS A 35 7.472 6.185 3.676 1.00 0.00 N ATOM 494 CA HIS A 35 8.448 5.587 2.771 1.00 0.00 C ATOM 495 C HIS A 35 8.881 6.586 1.703 1.00 0.00 C ATOM 496 O HIS A 35 9.461 6.209 0.683 1.00 0.00 O ATOM 497 CB HIS A 35 7.864 4.338 2.111 1.00 0.00 C ATOM 498 CG HIS A 35 7.228 3.390 3.081 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.919 2.796 4.116 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.956 2.935 3.170 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.100 2.015 4.799 1.00 0.00 C ATOM 502 NE2 HIS A 35 5.903 2.083 4.245 1.00 0.00 N ATOM 0 H HIS A 35 6.572 6.396 3.246 1.00 0.00 H new ATOM 0 HA HIS A 35 9.324 5.304 3.355 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.122 4.641 1.372 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.656 3.817 1.573 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.908 2.937 4.322 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.136 3.194 2.517 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.364 1.423 5.662 1.00 0.00 H new