USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 177 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 14 CYS SG : rot -137:sc= 0.351 USER MOD Set 1.2: A 17 CYS SG : rot -160:sc= 0.523 USER MOD Set 1.3: A 30 HIS : no HD1:sc= -0.534 X(o=0.34,f=0.83) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN :FLIP amide:sc= 0 F(o=-0.91,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 168:sc= -0.0223 (180deg=-0.176) USER MOD Single : A 26 ASN : amide:sc= -2.86! C(o=-2.9!,f=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 160 N TYR A 12 -4.967 -2.304 -0.447 1.00 0.36 N ATOM 161 CA TYR A 12 -3.822 -2.091 -1.318 1.00 0.21 C ATOM 162 C TYR A 12 -2.643 -2.908 -0.821 1.00 0.17 C ATOM 163 O TYR A 12 -2.223 -2.758 0.323 1.00 0.22 O ATOM 164 CB TYR A 12 -3.442 -0.608 -1.351 1.00 0.26 C ATOM 165 CG TYR A 12 -4.598 0.326 -1.633 1.00 0.28 C ATOM 166 CD1 TYR A 12 -4.997 0.582 -2.936 1.00 0.63 C ATOM 167 CD2 TYR A 12 -5.291 0.945 -0.602 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.052 1.427 -3.208 1.00 0.67 C ATOM 169 CE2 TYR A 12 -6.350 1.793 -0.866 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.719 2.053 -2.131 1.00 0.43 C ATOM 171 OH TYR A 12 -7.781 2.876 -2.443 1.00 0.52 O ATOM 0 HA TYR A 12 -4.087 -2.407 -2.327 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -2.997 -0.338 -0.393 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.676 -0.458 -2.112 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.471 0.111 -3.753 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -4.999 0.761 0.421 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -6.363 1.607 -4.226 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -6.886 2.251 -0.048 1.00 0.78 H new ATOM 0 HH TYR A 12 -8.160 3.248 -1.619 1.00 0.52 H new ATOM 181 N VAL A 13 -2.118 -3.774 -1.669 1.00 0.18 N ATOM 182 CA VAL A 13 -1.028 -4.653 -1.275 1.00 0.20 C ATOM 183 C VAL A 13 0.279 -4.229 -1.933 1.00 0.19 C ATOM 184 O VAL A 13 0.352 -4.106 -3.155 1.00 0.29 O ATOM 185 CB VAL A 13 -1.321 -6.119 -1.654 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.283 -7.054 -1.051 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.723 -6.520 -1.223 1.00 0.43 C ATOM 0 H VAL A 13 -2.427 -3.889 -2.634 1.00 0.18 H new ATOM 0 HA VAL A 13 -0.935 -4.575 -0.192 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.263 -6.204 -2.739 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.512 -8.082 -1.333 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.706 -6.787 -1.423 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.299 -6.963 0.035 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -2.906 -7.558 -1.501 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -2.816 -6.412 -0.142 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.453 -5.878 -1.716 1.00 0.43 H new ATOM 197 N CYS A 14 1.301 -3.983 -1.123 1.00 0.16 N ATOM 198 CA CYS A 14 2.633 -3.716 -1.647 1.00 0.22 C ATOM 199 C CYS A 14 3.235 -5.010 -2.177 1.00 0.23 C ATOM 200 O CYS A 14 3.438 -5.954 -1.417 1.00 0.21 O ATOM 201 CB CYS A 14 3.539 -3.130 -0.559 1.00 0.26 C ATOM 202 SG CYS A 14 5.286 -3.003 -1.031 1.00 0.59 S ATOM 0 H CYS A 14 1.233 -3.963 -0.105 1.00 0.16 H new ATOM 0 HA CYS A 14 2.553 -2.988 -2.454 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.173 -2.138 -0.294 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.460 -3.749 0.335 1.00 0.26 H new ATOM 0 HG CYS A 14 6.032 -3.396 -0.042 1.00 0.59 H new ATOM 207 N PRO A 15 3.545 -5.065 -3.482 1.00 0.33 N ATOM 208 CA PRO A 15 4.091 -6.270 -4.119 1.00 0.42 C ATOM 209 C PRO A 15 5.429 -6.685 -3.520 1.00 0.45 C ATOM 210 O PRO A 15 5.859 -7.829 -3.657 1.00 0.57 O ATOM 211 CB PRO A 15 4.278 -5.861 -5.585 1.00 0.53 C ATOM 212 CG PRO A 15 3.416 -4.661 -5.773 1.00 0.61 C ATOM 213 CD PRO A 15 3.382 -3.962 -4.445 1.00 0.41 C ATOM 0 HA PRO A 15 3.431 -7.127 -3.983 1.00 0.42 H new ATOM 0 HB2 PRO A 15 5.322 -5.632 -5.799 1.00 0.53 H new ATOM 0 HB3 PRO A 15 3.983 -6.666 -6.258 1.00 0.53 H new ATOM 0 HG2 PRO A 15 3.820 -4.008 -6.547 1.00 0.61 H new ATOM 0 HG3 PRO A 15 2.413 -4.947 -6.089 1.00 0.61 H new ATOM 0 HD2 PRO A 15 4.182 -3.227 -4.356 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.443 -3.430 -4.293 1.00 0.41 H new ATOM 221 N ASN A 16 6.079 -5.747 -2.849 1.00 0.42 N ATOM 222 CA ASN A 16 7.401 -5.986 -2.297 1.00 0.51 C ATOM 223 C ASN A 16 7.332 -6.530 -0.870 1.00 0.41 C ATOM 224 O ASN A 16 8.221 -7.258 -0.441 1.00 0.56 O ATOM 225 CB ASN A 16 8.214 -4.688 -2.327 1.00 0.66 C ATOM 226 CG ASN A 16 9.673 -4.878 -1.946 1.00 0.85 C ATOM 227 OD1 ASN A 16 10.249 -6.019 -2.298 1.00 1.24 O flip ATOM 228 ND2 ASN A 16 10.287 -3.985 -1.365 1.00 1.05 N flip ATOM 0 H ASN A 16 5.711 -4.812 -2.674 1.00 0.42 H new ATOM 0 HA ASN A 16 7.890 -6.742 -2.912 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.161 -4.258 -3.327 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.760 -3.968 -1.646 1.00 0.66 H new ATOM 0 HD21 ASN A 16 9.810 -3.120 -1.110 1.00 1.05 H new ATOM 0 HD22 ASN A 16 11.274 -4.109 -1.138 1.00 1.05 H new ATOM 235 N CYS A 17 6.276 -6.192 -0.136 1.00 0.26 N ATOM 236 CA CYS A 17 6.216 -6.554 1.279 1.00 0.29 C ATOM 237 C CYS A 17 4.999 -7.412 1.624 1.00 0.24 C ATOM 238 O CYS A 17 4.984 -8.081 2.656 1.00 0.36 O ATOM 239 CB CYS A 17 6.200 -5.294 2.142 1.00 0.45 C ATOM 240 SG CYS A 17 7.494 -4.107 1.728 1.00 0.78 S ATOM 0 H CYS A 17 5.466 -5.680 -0.486 1.00 0.26 H new ATOM 0 HA CYS A 17 7.106 -7.148 1.485 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.229 -4.808 2.041 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.305 -5.581 3.188 1.00 0.45 H new ATOM 0 HG CYS A 17 7.681 -3.302 2.731 1.00 0.78 H new ATOM 245 N GLY A 18 3.982 -7.386 0.771 1.00 0.18 N ATOM 246 CA GLY A 18 2.736 -8.062 1.085 1.00 0.22 C ATOM 247 C GLY A 18 1.909 -7.263 2.075 1.00 0.20 C ATOM 248 O GLY A 18 0.949 -7.767 2.661 1.00 0.30 O ATOM 0 H GLY A 18 3.997 -6.910 -0.131 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.163 -8.216 0.171 1.00 0.22 H new ATOM 0 HA3 GLY A 18 2.949 -9.048 1.498 1.00 0.22 H new ATOM 252 N LYS A 19 2.293 -6.004 2.247 1.00 0.14 N ATOM 253 CA LYS A 19 1.666 -5.114 3.215 1.00 0.16 C ATOM 254 C LYS A 19 0.332 -4.609 2.680 1.00 0.16 C ATOM 255 O LYS A 19 0.242 -4.227 1.514 1.00 0.21 O ATOM 256 CB LYS A 19 2.594 -3.924 3.483 1.00 0.22 C ATOM 257 CG LYS A 19 2.427 -3.304 4.858 1.00 0.31 C ATOM 258 CD LYS A 19 3.022 -4.198 5.931 1.00 0.47 C ATOM 259 CE LYS A 19 2.861 -3.602 7.319 1.00 0.68 C ATOM 260 NZ LYS A 19 1.433 -3.434 7.697 1.00 1.61 N ATOM 0 H LYS A 19 3.050 -5.571 1.718 1.00 0.14 H new ATOM 0 HA LYS A 19 1.490 -5.661 4.141 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.628 -4.250 3.367 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.414 -3.159 2.727 1.00 0.22 H new ATOM 0 HG2 LYS A 19 2.911 -2.328 4.882 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.369 -3.140 5.061 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.540 -5.175 5.897 1.00 0.47 H new ATOM 0 HD3 LYS A 19 4.080 -4.357 5.725 1.00 0.47 H new ATOM 0 HE2 LYS A 19 3.355 -4.245 8.048 1.00 0.68 H new ATOM 0 HE3 LYS A 19 3.361 -2.634 7.357 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 1.366 -3.220 8.712 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 1.019 -2.652 7.150 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 0.914 -4.312 7.493 1.00 1.61 H new ATOM 274 N ILE A 20 -0.697 -4.607 3.522 1.00 0.16 N ATOM 275 CA ILE A 20 -2.016 -4.143 3.099 1.00 0.19 C ATOM 276 C ILE A 20 -2.345 -2.777 3.700 1.00 0.15 C ATOM 277 O ILE A 20 -2.198 -2.557 4.904 1.00 0.17 O ATOM 278 CB ILE A 20 -3.142 -5.143 3.451 1.00 0.29 C ATOM 279 CG1 ILE A 20 -3.276 -5.322 4.964 1.00 1.32 C ATOM 280 CG2 ILE A 20 -2.882 -6.485 2.783 1.00 1.42 C ATOM 281 CD1 ILE A 20 -4.545 -6.036 5.372 1.00 1.77 C ATOM 0 H ILE A 20 -0.646 -4.918 4.492 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.968 -4.059 2.013 1.00 0.19 H new ATOM 0 HB ILE A 20 -4.081 -4.735 3.078 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -2.417 -5.882 5.334 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -3.248 -4.343 5.443 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -3.682 -7.180 3.039 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -2.848 -6.353 1.702 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -1.929 -6.885 3.129 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -4.577 -6.130 6.457 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -5.409 -5.465 5.032 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.565 -7.028 4.921 1.00 1.77 H new ATOM 293 N PHE A 21 -2.745 -1.856 2.840 1.00 0.15 N ATOM 294 CA PHE A 21 -3.130 -0.519 3.250 1.00 0.12 C ATOM 295 C PHE A 21 -4.584 -0.266 2.898 1.00 0.13 C ATOM 296 O PHE A 21 -5.103 -0.826 1.931 1.00 0.19 O ATOM 297 CB PHE A 21 -2.233 0.524 2.586 1.00 0.18 C ATOM 298 CG PHE A 21 -0.820 0.493 3.087 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.100 -0.384 2.544 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.414 1.343 4.100 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.398 -0.413 3.002 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.884 1.319 4.564 1.00 0.50 C ATOM 303 CZ PHE A 21 1.791 0.438 4.014 1.00 0.37 C ATOM 0 H PHE A 21 -2.812 -2.016 1.835 1.00 0.15 H new ATOM 0 HA PHE A 21 -3.010 -0.437 4.330 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.233 0.361 1.508 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.651 1.516 2.758 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -0.202 -1.053 1.752 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.122 2.034 4.533 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.108 -1.102 2.569 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.189 1.988 5.355 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.808 0.414 4.375 1.00 0.37 H new ATOM 313 N ARG A 22 -5.238 0.567 3.685 1.00 0.13 N ATOM 314 CA ARG A 22 -6.627 0.904 3.445 1.00 0.17 C ATOM 315 C ARG A 22 -6.732 2.202 2.655 1.00 0.14 C ATOM 316 O ARG A 22 -7.745 2.471 2.007 1.00 0.24 O ATOM 317 CB ARG A 22 -7.372 1.050 4.767 1.00 0.27 C ATOM 318 CG ARG A 22 -8.874 0.945 4.610 1.00 0.39 C ATOM 319 CD ARG A 22 -9.598 1.262 5.907 1.00 0.57 C ATOM 320 NE ARG A 22 -11.051 1.206 5.754 1.00 1.38 N ATOM 321 CZ ARG A 22 -11.903 1.939 6.470 1.00 1.88 C ATOM 322 NH1 ARG A 22 -11.452 2.782 7.393 1.00 1.79 N ATOM 323 NH2 ARG A 22 -13.210 1.830 6.260 1.00 2.85 N ATOM 0 H ARG A 22 -4.827 1.024 4.499 1.00 0.13 H new ATOM 0 HA ARG A 22 -7.078 0.098 2.866 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -7.029 0.280 5.459 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -7.125 2.013 5.214 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.207 1.630 3.830 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.136 -0.061 4.283 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.288 0.556 6.677 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -9.308 2.255 6.250 1.00 0.57 H new ATOM 0 HE ARG A 22 -11.436 0.568 5.058 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -10.449 2.871 7.556 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -12.109 3.341 7.938 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -13.561 1.186 5.551 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -13.863 2.391 6.807 1.00 2.85 H new ATOM 337 N TRP A 23 -5.682 3.009 2.721 1.00 0.13 N ATOM 338 CA TRP A 23 -5.658 4.295 2.037 1.00 0.14 C ATOM 339 C TRP A 23 -4.523 4.325 1.022 1.00 0.12 C ATOM 340 O TRP A 23 -3.451 3.765 1.253 1.00 0.15 O ATOM 341 CB TRP A 23 -5.481 5.432 3.046 1.00 0.20 C ATOM 342 CG TRP A 23 -6.370 5.312 4.247 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.975 5.099 5.535 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.801 5.377 4.270 1.00 0.35 C ATOM 345 NE1 TRP A 23 -7.072 5.039 6.361 1.00 0.38 N ATOM 346 CE2 TRP A 23 -8.205 5.205 5.608 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.778 5.569 3.293 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.544 5.219 5.988 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -10.107 5.580 3.674 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.478 5.408 5.009 1.00 0.59 C ATOM 0 H TRP A 23 -4.832 2.795 3.243 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.607 4.430 1.518 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.442 5.457 3.374 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.681 6.382 2.550 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.950 4.993 5.859 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -7.047 4.894 7.370 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.501 5.707 2.258 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.834 5.085 7.020 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.872 5.724 2.925 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.525 5.425 5.273 1.00 0.59 H new ATOM 361 N ARG A 24 -4.774 4.976 -0.104 1.00 0.16 N ATOM 362 CA ARG A 24 -3.819 5.025 -1.203 1.00 0.20 C ATOM 363 C ARG A 24 -2.628 5.922 -0.873 1.00 0.16 C ATOM 364 O ARG A 24 -1.508 5.645 -1.292 1.00 0.18 O ATOM 365 CB ARG A 24 -4.502 5.537 -2.471 1.00 0.33 C ATOM 366 CG ARG A 24 -3.643 5.424 -3.719 1.00 0.99 C ATOM 367 CD ARG A 24 -4.175 6.298 -4.842 1.00 1.17 C ATOM 368 NE ARG A 24 -5.578 6.030 -5.144 1.00 1.84 N ATOM 369 CZ ARG A 24 -6.377 6.886 -5.781 1.00 2.36 C ATOM 370 NH1 ARG A 24 -5.906 8.055 -6.202 1.00 2.35 N ATOM 371 NH2 ARG A 24 -7.644 6.564 -6.006 1.00 3.34 N ATOM 0 H ARG A 24 -5.641 5.483 -0.282 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.451 4.012 -1.364 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.426 4.979 -2.625 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -4.780 6.581 -2.326 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -2.619 5.714 -3.485 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -3.612 4.385 -4.048 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -4.060 7.347 -4.567 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -3.577 6.136 -5.739 1.00 1.17 H new ATOM 0 HE ARG A 24 -5.970 5.135 -4.850 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -4.930 8.300 -6.038 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -6.521 8.707 -6.689 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -8.005 5.663 -5.692 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -8.257 7.217 -6.493 1.00 3.34 H new ATOM 385 N VAL A 25 -2.872 6.997 -0.127 1.00 0.17 N ATOM 386 CA VAL A 25 -1.833 7.992 0.141 1.00 0.20 C ATOM 387 C VAL A 25 -0.658 7.399 0.919 1.00 0.17 C ATOM 388 O VAL A 25 0.497 7.559 0.525 1.00 0.20 O ATOM 389 CB VAL A 25 -2.391 9.226 0.890 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.270 10.047 -0.036 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.169 8.817 2.135 1.00 0.47 C ATOM 0 H VAL A 25 -3.775 7.202 0.301 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.469 8.318 -0.834 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.546 9.835 1.211 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.657 10.912 0.502 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.683 10.384 -0.891 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.102 9.435 -0.385 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.547 9.708 2.637 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -4.006 8.180 1.848 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.512 8.271 2.812 1.00 0.47 H new ATOM 401 N ASN A 26 -0.952 6.698 2.003 1.00 0.13 N ATOM 402 CA ASN A 26 0.089 6.054 2.792 1.00 0.14 C ATOM 403 C ASN A 26 0.652 4.848 2.050 1.00 0.11 C ATOM 404 O ASN A 26 1.818 4.500 2.214 1.00 0.14 O ATOM 405 CB ASN A 26 -0.433 5.641 4.172 1.00 0.18 C ATOM 406 CG ASN A 26 -1.859 5.143 4.139 1.00 0.26 C ATOM 407 OD1 ASN A 26 -2.786 5.874 4.481 1.00 0.73 O ATOM 408 ND2 ASN A 26 -2.048 3.922 3.682 1.00 0.24 N ATOM 0 H ASN A 26 -1.899 6.560 2.356 1.00 0.13 H new ATOM 0 HA ASN A 26 0.891 6.777 2.942 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.209 4.860 4.579 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.367 6.493 4.849 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -2.994 3.549 3.601 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -1.249 3.350 3.410 1.00 0.24 H new ATOM 415 N PHE A 27 -0.185 4.215 1.235 1.00 0.11 N ATOM 416 CA PHE A 27 0.259 3.120 0.376 1.00 0.10 C ATOM 417 C PHE A 27 1.358 3.590 -0.572 1.00 0.10 C ATOM 418 O PHE A 27 2.422 2.980 -0.651 1.00 0.12 O ATOM 419 CB PHE A 27 -0.917 2.573 -0.431 1.00 0.12 C ATOM 420 CG PHE A 27 -0.535 1.433 -1.322 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.099 0.230 -0.794 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.627 1.565 -2.694 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.241 -0.818 -1.624 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.289 0.524 -3.527 1.00 0.60 C ATOM 425 CZ PHE A 27 0.196 -0.685 -2.950 1.00 0.20 C ATOM 0 H PHE A 27 -1.176 4.441 1.150 1.00 0.11 H new ATOM 0 HA PHE A 27 0.659 2.329 1.011 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.699 2.245 0.254 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.339 3.375 -1.037 1.00 0.12 H new ATOM 0 HD1 PHE A 27 -0.024 0.111 0.277 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.969 2.498 -3.118 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.548 -1.760 -1.194 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.389 0.621 -4.598 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.527 -1.493 -3.586 1.00 0.20 H new ATOM 435 N ILE A 28 1.110 4.691 -1.269 1.00 0.10 N ATOM 436 CA ILE A 28 2.088 5.238 -2.200 1.00 0.13 C ATOM 437 C ILE A 28 3.328 5.707 -1.447 1.00 0.15 C ATOM 438 O ILE A 28 4.447 5.575 -1.933 1.00 0.20 O ATOM 439 CB ILE A 28 1.499 6.407 -3.026 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.293 5.931 -3.845 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.554 7.014 -3.941 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.611 4.816 -4.821 1.00 0.22 C ATOM 0 H ILE A 28 0.241 5.222 -1.208 1.00 0.10 H new ATOM 0 HA ILE A 28 2.364 4.443 -2.893 1.00 0.13 H new ATOM 0 HB ILE A 28 1.167 7.178 -2.331 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.485 5.591 -3.162 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.115 6.778 -4.397 1.00 0.18 H new ATOM 0 HG21 ILE A 28 2.114 7.833 -4.510 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.382 7.392 -3.341 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.922 6.252 -4.628 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.294 4.536 -5.361 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.366 5.157 -5.530 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.990 3.952 -4.275 1.00 0.22 H new ATOM 454 N ARG A 29 3.115 6.231 -0.250 1.00 0.14 N ATOM 455 CA ARG A 29 4.206 6.669 0.608 1.00 0.18 C ATOM 456 C ARG A 29 5.119 5.487 0.948 1.00 0.15 C ATOM 457 O ARG A 29 6.346 5.599 0.907 1.00 0.19 O ATOM 458 CB ARG A 29 3.626 7.291 1.879 1.00 0.23 C ATOM 459 CG ARG A 29 4.626 8.087 2.697 1.00 0.35 C ATOM 460 CD ARG A 29 3.939 8.795 3.853 1.00 1.04 C ATOM 461 NE ARG A 29 2.909 9.727 3.387 1.00 1.81 N ATOM 462 CZ ARG A 29 1.708 9.866 3.953 1.00 2.64 C ATOM 463 NH1 ARG A 29 1.364 9.111 4.991 1.00 2.92 N ATOM 464 NH2 ARG A 29 0.847 10.756 3.472 1.00 3.61 N ATOM 0 H ARG A 29 2.187 6.364 0.153 1.00 0.14 H new ATOM 0 HA ARG A 29 4.804 7.417 0.087 1.00 0.18 H new ATOM 0 HB2 ARG A 29 2.797 7.944 1.605 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.214 6.498 2.502 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.400 7.422 3.081 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.122 8.819 2.060 1.00 0.35 H new ATOM 0 HD2 ARG A 29 3.487 8.056 4.515 1.00 1.04 H new ATOM 0 HD3 ARG A 29 4.681 9.337 4.439 1.00 1.04 H new ATOM 0 HE ARG A 29 3.124 10.308 2.577 1.00 1.81 H new ATOM 0 HH11 ARG A 29 2.019 8.421 5.359 1.00 2.92 H new ATOM 0 HH12 ARG A 29 0.445 9.221 5.420 1.00 2.92 H new ATOM 0 HH21 ARG A 29 1.104 11.333 2.671 1.00 3.61 H new ATOM 0 HH22 ARG A 29 -0.071 10.863 3.904 1.00 3.61 H new ATOM 478 N HIS A 30 4.501 4.353 1.254 1.00 0.13 N ATOM 479 CA HIS A 30 5.227 3.121 1.550 1.00 0.15 C ATOM 480 C HIS A 30 5.894 2.565 0.291 1.00 0.19 C ATOM 481 O HIS A 30 6.970 1.970 0.353 1.00 0.29 O ATOM 482 CB HIS A 30 4.262 2.096 2.164 1.00 0.21 C ATOM 483 CG HIS A 30 4.803 0.700 2.284 1.00 0.25 C ATOM 484 ND1 HIS A 30 5.849 0.333 3.099 1.00 0.31 N ATOM 485 CD2 HIS A 30 4.395 -0.437 1.669 1.00 0.33 C ATOM 486 CE1 HIS A 30 6.042 -0.987 2.950 1.00 0.41 C ATOM 487 NE2 HIS A 30 5.184 -1.502 2.089 1.00 0.43 N ATOM 0 H HIS A 30 3.487 4.260 1.304 1.00 0.13 H new ATOM 0 HA HIS A 30 6.018 3.336 2.268 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.972 2.443 3.156 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.356 2.067 1.559 1.00 0.21 H new ATOM 0 HD2 HIS A 30 3.582 -0.505 0.961 1.00 0.33 H new ATOM 0 HE1 HIS A 30 6.801 -1.554 3.468 1.00 0.41 H new ATOM 0 HE2 HIS A 30 5.115 -2.476 1.794 1.00 0.43 H new ATOM 495 N LEU A 31 5.255 2.754 -0.852 1.00 0.18 N ATOM 496 CA LEU A 31 5.832 2.329 -2.122 1.00 0.27 C ATOM 497 C LEU A 31 7.006 3.220 -2.507 1.00 0.33 C ATOM 498 O LEU A 31 7.964 2.764 -3.128 1.00 0.43 O ATOM 499 CB LEU A 31 4.772 2.320 -3.229 1.00 0.31 C ATOM 500 CG LEU A 31 4.053 0.979 -3.440 1.00 0.35 C ATOM 501 CD1 LEU A 31 5.006 -0.050 -4.025 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.464 0.463 -2.136 1.00 0.28 C ATOM 0 H LEU A 31 4.340 3.197 -0.929 1.00 0.18 H new ATOM 0 HA LEU A 31 6.202 1.311 -2.000 1.00 0.27 H new ATOM 0 HB2 LEU A 31 4.026 3.081 -3.001 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.247 2.610 -4.166 1.00 0.31 H new ATOM 0 HG LEU A 31 3.237 1.144 -4.143 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.480 -0.994 -4.168 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.381 0.305 -4.985 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.842 -0.201 -3.342 1.00 0.49 H new ATOM 0 HD21 LEU A 31 2.961 -0.487 -2.315 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.262 0.320 -1.408 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.746 1.186 -1.750 1.00 0.28 H new