USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 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 -139:sc= 0.829 USER MOD Set 1.2: A 16 ASN : amide:sc= 0.0318 X(o=0.82,f=1.2) USER MOD Set 1.3: A 17 CYS SG : rot -1:sc= 0.51 USER MOD Set 1.4: A 30 HIS : no HD1:sc= -0.554 X(o=0.82,f=1.2) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 165:sc= 0.0888 (180deg=-0.097) USER MOD Single : A 26 ASN : amide:sc= -3.15! C(o=-3.2!,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 160 N TYR A 12 -5.113 -2.489 -1.586 1.00 0.36 N ATOM 161 CA TYR A 12 -3.760 -2.112 -1.959 1.00 0.21 C ATOM 162 C TYR A 12 -2.752 -2.989 -1.228 1.00 0.17 C ATOM 163 O TYR A 12 -2.561 -2.855 -0.018 1.00 0.22 O ATOM 164 CB TYR A 12 -3.513 -0.641 -1.616 1.00 0.26 C ATOM 165 CG TYR A 12 -4.717 0.244 -1.840 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.340 0.872 -0.771 1.00 0.63 C ATOM 167 CD2 TYR A 12 -5.244 0.434 -3.110 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.450 1.666 -0.959 1.00 0.67 C ATOM 169 CE2 TYR A 12 -6.354 1.229 -3.309 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.953 1.843 -2.229 1.00 0.43 C ATOM 171 OH TYR A 12 -8.064 2.634 -2.422 1.00 0.52 O ATOM 0 HA TYR A 12 -3.639 -2.253 -3.033 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -3.207 -0.567 -0.572 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.683 -0.271 -2.218 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.948 0.736 0.226 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -4.778 -0.048 -3.956 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -6.923 2.147 -0.116 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -6.751 1.369 -4.304 1.00 0.78 H new ATOM 0 HH TYR A 12 -8.289 2.655 -3.376 1.00 0.52 H new ATOM 181 N VAL A 13 -2.126 -3.893 -1.965 1.00 0.18 N ATOM 182 CA VAL A 13 -1.103 -4.765 -1.408 1.00 0.20 C ATOM 183 C VAL A 13 0.268 -4.451 -2.002 1.00 0.19 C ATOM 184 O VAL A 13 0.424 -4.427 -3.223 1.00 0.29 O ATOM 185 CB VAL A 13 -1.433 -6.254 -1.655 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.400 -7.158 -0.993 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.832 -6.586 -1.157 1.00 0.43 C ATOM 0 H VAL A 13 -2.310 -4.043 -2.957 1.00 0.18 H new ATOM 0 HA VAL A 13 -1.081 -4.582 -0.334 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.400 -6.432 -2.730 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.655 -8.201 -1.182 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.587 -6.945 -1.405 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.392 -6.975 0.082 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.043 -7.639 -1.341 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -2.895 -6.385 -0.088 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.561 -5.972 -1.685 1.00 0.43 H new ATOM 197 N CYS A 14 1.255 -4.212 -1.151 1.00 0.16 N ATOM 198 CA CYS A 14 2.630 -4.095 -1.612 1.00 0.22 C ATOM 199 C CYS A 14 3.176 -5.492 -1.882 1.00 0.23 C ATOM 200 O CYS A 14 3.261 -6.313 -0.969 1.00 0.21 O ATOM 201 CB CYS A 14 3.495 -3.377 -0.572 1.00 0.26 C ATOM 202 SG CYS A 14 5.266 -3.345 -0.958 1.00 0.59 S ATOM 0 H CYS A 14 1.131 -4.096 -0.145 1.00 0.16 H new ATOM 0 HA CYS A 14 2.655 -3.504 -2.528 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.140 -2.352 -0.469 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.356 -3.861 0.394 1.00 0.26 H new ATOM 0 HG CYS A 14 5.950 -3.555 0.127 1.00 0.59 H new ATOM 207 N PRO A 15 3.562 -5.777 -3.134 1.00 0.33 N ATOM 208 CA PRO A 15 3.989 -7.120 -3.544 1.00 0.42 C ATOM 209 C PRO A 15 5.303 -7.538 -2.898 1.00 0.45 C ATOM 210 O PRO A 15 5.630 -8.724 -2.831 1.00 0.57 O ATOM 211 CB PRO A 15 4.153 -6.997 -5.061 1.00 0.53 C ATOM 212 CG PRO A 15 4.400 -5.547 -5.304 1.00 0.61 C ATOM 213 CD PRO A 15 3.621 -4.813 -4.251 1.00 0.41 C ATOM 0 HA PRO A 15 3.271 -7.882 -3.240 1.00 0.42 H new ATOM 0 HB2 PRO A 15 4.984 -7.605 -5.419 1.00 0.53 H new ATOM 0 HB3 PRO A 15 3.260 -7.339 -5.584 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.463 -5.315 -5.236 1.00 0.61 H new ATOM 0 HG3 PRO A 15 4.074 -5.258 -6.303 1.00 0.61 H new ATOM 0 HD2 PRO A 15 4.116 -3.887 -3.957 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.625 -4.544 -4.603 1.00 0.41 H new ATOM 221 N ASN A 16 6.046 -6.560 -2.414 1.00 0.42 N ATOM 222 CA ASN A 16 7.357 -6.811 -1.841 1.00 0.51 C ATOM 223 C ASN A 16 7.276 -7.086 -0.342 1.00 0.41 C ATOM 224 O ASN A 16 7.982 -7.953 0.171 1.00 0.56 O ATOM 225 CB ASN A 16 8.271 -5.618 -2.111 1.00 0.66 C ATOM 226 CG ASN A 16 9.628 -5.744 -1.444 1.00 0.85 C ATOM 227 OD1 ASN A 16 9.825 -5.287 -0.318 1.00 1.24 O ATOM 228 ND2 ASN A 16 10.573 -6.354 -2.139 1.00 1.05 N ATOM 0 H ASN A 16 5.763 -5.580 -2.406 1.00 0.42 H new ATOM 0 HA ASN A 16 7.768 -7.703 -2.314 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.410 -5.511 -3.187 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.784 -4.708 -1.761 1.00 0.66 H new ATOM 0 HD21 ASN A 16 11.508 -6.460 -1.745 1.00 1.05 H new ATOM 0 HD22 ASN A 16 10.367 -6.718 -3.069 1.00 1.05 H new ATOM 235 N CYS A 17 6.414 -6.362 0.359 1.00 0.26 N ATOM 236 CA CYS A 17 6.329 -6.502 1.810 1.00 0.29 C ATOM 237 C CYS A 17 5.159 -7.388 2.228 1.00 0.24 C ATOM 238 O CYS A 17 5.135 -7.912 3.344 1.00 0.36 O ATOM 239 CB CYS A 17 6.175 -5.135 2.474 1.00 0.45 C ATOM 240 SG CYS A 17 7.426 -3.927 1.996 1.00 0.78 S ATOM 0 H CYS A 17 5.771 -5.680 -0.044 1.00 0.26 H new ATOM 0 HA CYS A 17 7.257 -6.972 2.137 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.190 -4.736 2.230 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.208 -5.265 3.556 1.00 0.45 H new ATOM 0 HG CYS A 17 8.262 -4.474 1.164 1.00 0.78 H new ATOM 245 N GLY A 18 4.194 -7.551 1.330 1.00 0.18 N ATOM 246 CA GLY A 18 2.977 -8.261 1.671 1.00 0.22 C ATOM 247 C GLY A 18 2.063 -7.408 2.523 1.00 0.20 C ATOM 248 O GLY A 18 1.129 -7.906 3.147 1.00 0.30 O ATOM 0 H GLY A 18 4.233 -7.204 0.372 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.458 -8.555 0.759 1.00 0.22 H new ATOM 0 HA3 GLY A 18 3.226 -9.177 2.206 1.00 0.22 H new ATOM 252 N LYS A 19 2.338 -6.111 2.535 1.00 0.14 N ATOM 253 CA LYS A 19 1.611 -5.175 3.374 1.00 0.16 C ATOM 254 C LYS A 19 0.353 -4.686 2.666 1.00 0.16 C ATOM 255 O LYS A 19 0.413 -4.262 1.511 1.00 0.21 O ATOM 256 CB LYS A 19 2.499 -3.976 3.723 1.00 0.22 C ATOM 257 CG LYS A 19 1.908 -3.071 4.791 1.00 0.31 C ATOM 258 CD LYS A 19 2.021 -3.683 6.175 1.00 0.47 C ATOM 259 CE LYS A 19 1.168 -2.935 7.189 1.00 0.68 C ATOM 260 NZ LYS A 19 -0.288 -3.059 6.898 1.00 1.61 N ATOM 0 H LYS A 19 3.068 -5.682 1.966 1.00 0.14 H new ATOM 0 HA LYS A 19 1.324 -5.691 4.290 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.469 -4.340 4.063 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.676 -3.391 2.821 1.00 0.22 H new ATOM 0 HG2 LYS A 19 2.420 -2.109 4.776 1.00 0.31 H new ATOM 0 HG3 LYS A 19 0.860 -2.877 4.564 1.00 0.31 H new ATOM 0 HD2 LYS A 19 1.711 -4.727 6.138 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.063 -3.670 6.495 1.00 0.47 H new ATOM 0 HE2 LYS A 19 1.372 -3.321 8.188 1.00 0.68 H new ATOM 0 HE3 LYS A 19 1.448 -1.882 7.191 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 -0.835 -2.762 7.731 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 -0.533 -2.454 6.089 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 -0.514 -4.049 6.671 1.00 1.61 H new ATOM 274 N ILE A 20 -0.774 -4.751 3.357 1.00 0.16 N ATOM 275 CA ILE A 20 -2.025 -4.243 2.821 1.00 0.19 C ATOM 276 C ILE A 20 -2.350 -2.893 3.469 1.00 0.15 C ATOM 277 O ILE A 20 -2.173 -2.713 4.678 1.00 0.17 O ATOM 278 CB ILE A 20 -3.179 -5.269 3.019 1.00 0.29 C ATOM 279 CG1 ILE A 20 -4.423 -4.894 2.192 1.00 1.32 C ATOM 280 CG2 ILE A 20 -3.539 -5.415 4.492 1.00 1.42 C ATOM 281 CD1 ILE A 20 -5.336 -3.874 2.841 1.00 1.77 C ATOM 0 H ILE A 20 -0.847 -5.152 4.292 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.917 -4.094 1.747 1.00 0.19 H new ATOM 0 HB ILE A 20 -2.818 -6.232 2.658 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -4.097 -4.506 1.227 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -4.996 -5.800 1.994 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -4.348 -6.138 4.599 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -2.667 -5.761 5.047 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -3.860 -4.451 4.885 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -6.183 -3.674 2.185 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -5.698 -4.263 3.792 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.785 -2.950 3.014 1.00 1.77 H new ATOM 293 N PHE A 21 -2.738 -1.930 2.645 1.00 0.15 N ATOM 294 CA PHE A 21 -3.076 -0.600 3.109 1.00 0.12 C ATOM 295 C PHE A 21 -4.522 -0.284 2.790 1.00 0.13 C ATOM 296 O PHE A 21 -5.078 -0.780 1.809 1.00 0.19 O ATOM 297 CB PHE A 21 -2.152 0.444 2.486 1.00 0.18 C ATOM 298 CG PHE A 21 -0.789 0.485 3.116 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.237 -0.315 2.644 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.535 1.332 4.182 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.487 -0.269 3.225 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.713 1.381 4.766 1.00 0.50 C ATOM 303 CZ PHE A 21 1.727 0.579 4.288 1.00 0.37 C ATOM 0 H PHE A 21 -2.826 -2.053 1.636 1.00 0.15 H new ATOM 0 HA PHE A 21 -2.942 -0.570 4.190 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.046 0.236 1.421 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.615 1.427 2.574 1.00 0.18 H new ATOM 0 HD1 PHE A 21 0.057 -0.981 1.813 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.325 1.963 4.561 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.280 -0.898 2.848 1.00 0.46 H new ATOM 0 HE2 PHE A 21 0.896 2.047 5.597 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.706 0.614 4.743 1.00 0.37 H new ATOM 313 N ARG A 22 -5.127 0.535 3.624 1.00 0.13 N ATOM 314 CA ARG A 22 -6.516 0.900 3.453 1.00 0.17 C ATOM 315 C ARG A 22 -6.646 2.229 2.711 1.00 0.14 C ATOM 316 O ARG A 22 -7.660 2.494 2.065 1.00 0.24 O ATOM 317 CB ARG A 22 -7.189 0.994 4.816 1.00 0.27 C ATOM 318 CG ARG A 22 -8.687 1.146 4.730 1.00 0.39 C ATOM 319 CD ARG A 22 -9.294 1.430 6.095 1.00 0.57 C ATOM 320 NE ARG A 22 -10.717 1.749 6.009 1.00 1.38 N ATOM 321 CZ ARG A 22 -11.466 2.112 7.051 1.00 1.88 C ATOM 322 NH1 ARG A 22 -10.932 2.195 8.265 1.00 1.79 N ATOM 323 NH2 ARG A 22 -12.751 2.398 6.876 1.00 2.85 N ATOM 0 H ARG A 22 -4.675 0.963 4.432 1.00 0.13 H new ATOM 0 HA ARG A 22 -7.007 0.131 2.856 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -6.954 0.099 5.393 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -6.775 1.842 5.361 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -8.933 1.957 4.044 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.124 0.236 4.318 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.156 0.562 6.740 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -8.764 2.261 6.561 1.00 0.57 H new ATOM 0 HE ARG A 22 -11.166 1.690 5.095 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -9.944 1.981 8.404 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -11.510 2.473 9.058 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -13.164 2.340 5.945 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -13.325 2.676 7.672 1.00 2.85 H new ATOM 337 N TRP A 23 -5.617 3.060 2.811 1.00 0.13 N ATOM 338 CA TRP A 23 -5.622 4.369 2.161 1.00 0.14 C ATOM 339 C TRP A 23 -4.523 4.438 1.109 1.00 0.12 C ATOM 340 O TRP A 23 -3.461 3.840 1.268 1.00 0.15 O ATOM 341 CB TRP A 23 -5.410 5.483 3.189 1.00 0.20 C ATOM 342 CG TRP A 23 -6.253 5.340 4.418 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.830 4.947 5.653 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.661 5.581 4.532 1.00 0.35 C ATOM 345 NE1 TRP A 23 -6.887 4.928 6.530 1.00 0.38 N ATOM 346 CE2 TRP A 23 -8.023 5.314 5.864 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.649 5.999 3.638 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.331 5.448 6.322 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.947 6.130 4.096 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.276 5.856 5.426 1.00 0.59 C ATOM 0 H TRP A 23 -4.767 2.853 3.335 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.592 4.507 1.683 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.360 5.501 3.480 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.627 6.443 2.721 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.812 4.688 5.905 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -6.836 4.669 7.515 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.404 6.216 2.609 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.588 5.237 7.349 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.720 6.450 3.413 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.299 5.969 5.752 1.00 0.59 H new ATOM 361 N ARG A 24 -4.791 5.171 0.036 1.00 0.16 N ATOM 362 CA ARG A 24 -3.846 5.301 -1.069 1.00 0.20 C ATOM 363 C ARG A 24 -2.648 6.172 -0.701 1.00 0.16 C ATOM 364 O ARG A 24 -1.531 5.891 -1.123 1.00 0.18 O ATOM 365 CB ARG A 24 -4.532 5.887 -2.303 1.00 0.33 C ATOM 366 CG ARG A 24 -5.643 5.020 -2.861 1.00 0.99 C ATOM 367 CD ARG A 24 -6.237 5.627 -4.120 1.00 1.17 C ATOM 368 NE ARG A 24 -6.797 6.960 -3.880 1.00 1.84 N ATOM 369 CZ ARG A 24 -7.527 7.631 -4.769 1.00 2.36 C ATOM 370 NH1 ARG A 24 -7.794 7.098 -5.953 1.00 2.35 N ATOM 371 NH2 ARG A 24 -7.990 8.838 -4.471 1.00 3.34 N ATOM 0 H ARG A 24 -5.660 5.688 -0.094 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.485 4.297 -1.291 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -4.941 6.865 -2.049 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -3.785 6.047 -3.080 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -5.255 4.026 -3.082 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -6.424 4.898 -2.110 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -5.467 5.691 -4.889 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -7.018 4.971 -4.505 1.00 1.17 H new ATOM 0 HE ARG A 24 -6.617 7.400 -2.978 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -7.440 6.170 -6.186 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -8.354 7.616 -6.631 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -7.787 9.252 -3.561 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -8.549 9.352 -5.152 1.00 3.34 H new ATOM 385 N VAL A 25 -2.879 7.222 0.083 1.00 0.17 N ATOM 386 CA VAL A 25 -1.825 8.195 0.381 1.00 0.20 C ATOM 387 C VAL A 25 -0.641 7.549 1.098 1.00 0.17 C ATOM 388 O VAL A 25 0.510 7.723 0.692 1.00 0.20 O ATOM 389 CB VAL A 25 -2.350 9.392 1.210 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.263 10.262 0.364 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.079 8.924 2.462 1.00 0.47 C ATOM 0 H VAL A 25 -3.778 7.422 0.521 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.484 8.572 -0.583 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.489 9.982 1.524 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.624 11.099 0.961 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.710 10.641 -0.496 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.111 9.671 0.018 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.435 9.790 3.021 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -3.928 8.302 2.178 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.397 8.345 3.085 1.00 0.47 H new ATOM 401 N ASN A 26 -0.921 6.792 2.147 1.00 0.13 N ATOM 402 CA ASN A 26 0.128 6.098 2.882 1.00 0.14 C ATOM 403 C ASN A 26 0.669 4.932 2.065 1.00 0.11 C ATOM 404 O ASN A 26 1.846 4.595 2.158 1.00 0.14 O ATOM 405 CB ASN A 26 -0.381 5.605 4.242 1.00 0.18 C ATOM 406 CG ASN A 26 -1.819 5.141 4.203 1.00 0.26 C ATOM 407 OD1 ASN A 26 -2.723 5.877 4.585 1.00 0.73 O ATOM 408 ND2 ASN A 26 -2.047 3.947 3.696 1.00 0.24 N ATOM 0 H ASN A 26 -1.863 6.642 2.509 1.00 0.13 H new ATOM 0 HA ASN A 26 0.937 6.807 3.061 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.250 4.785 4.584 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.284 6.408 4.973 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -3.004 3.604 3.610 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -1.267 3.366 3.390 1.00 0.24 H new ATOM 415 N PHE A 27 -0.196 4.327 1.260 1.00 0.11 N ATOM 416 CA PHE A 27 0.213 3.241 0.373 1.00 0.10 C ATOM 417 C PHE A 27 1.276 3.718 -0.610 1.00 0.10 C ATOM 418 O PHE A 27 2.331 3.105 -0.737 1.00 0.12 O ATOM 419 CB PHE A 27 -0.990 2.693 -0.396 1.00 0.12 C ATOM 420 CG PHE A 27 -0.647 1.510 -1.248 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.312 0.306 -0.659 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.650 1.602 -2.629 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.013 -0.789 -1.426 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.327 0.507 -3.405 1.00 0.60 C ATOM 425 CZ PHE A 27 0.006 -0.690 -2.800 1.00 0.20 C ATOM 0 H PHE A 27 -1.185 4.569 1.202 1.00 0.11 H new ATOM 0 HA PHE A 27 0.634 2.446 0.989 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.769 2.411 0.312 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.402 3.481 -1.026 1.00 0.12 H new ATOM 0 HD1 PHE A 27 -0.305 0.223 0.418 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.907 2.538 -3.103 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.273 -1.724 -0.952 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.335 0.586 -4.482 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.261 -1.548 -3.404 1.00 0.20 H new ATOM 435 N ILE A 28 1.005 4.829 -1.283 1.00 0.10 N ATOM 436 CA ILE A 28 1.941 5.385 -2.252 1.00 0.13 C ATOM 437 C ILE A 28 3.225 5.836 -1.557 1.00 0.15 C ATOM 438 O ILE A 28 4.316 5.775 -2.128 1.00 0.20 O ATOM 439 CB ILE A 28 1.307 6.557 -3.039 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.060 6.075 -3.789 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.304 7.174 -4.014 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.320 4.922 -4.739 1.00 0.22 C ATOM 0 H ILE A 28 0.143 5.364 -1.175 1.00 0.10 H new ATOM 0 HA ILE A 28 2.189 4.600 -2.967 1.00 0.13 H new ATOM 0 HB ILE A 28 1.018 7.327 -2.323 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.694 5.771 -3.063 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.358 6.909 -4.352 1.00 0.18 H new ATOM 0 HG21 ILE A 28 1.828 7.994 -4.551 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.165 7.553 -3.463 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.633 6.417 -4.726 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.611 4.639 -5.231 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.049 5.226 -5.490 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.708 4.071 -4.180 1.00 0.22 H new ATOM 454 N ARG A 29 3.088 6.286 -0.318 1.00 0.14 N ATOM 455 CA ARG A 29 4.237 6.669 0.492 1.00 0.18 C ATOM 456 C ARG A 29 5.124 5.453 0.757 1.00 0.15 C ATOM 457 O ARG A 29 6.337 5.496 0.558 1.00 0.19 O ATOM 458 CB ARG A 29 3.761 7.281 1.809 1.00 0.23 C ATOM 459 CG ARG A 29 4.846 8.024 2.572 1.00 0.35 C ATOM 460 CD ARG A 29 4.284 8.721 3.799 1.00 1.04 C ATOM 461 NE ARG A 29 3.726 7.772 4.760 1.00 1.81 N ATOM 462 CZ ARG A 29 3.126 8.124 5.895 1.00 2.64 C ATOM 463 NH1 ARG A 29 2.980 9.406 6.206 1.00 2.92 N ATOM 464 NH2 ARG A 29 2.670 7.187 6.717 1.00 3.61 N ATOM 0 H ARG A 29 2.189 6.395 0.151 1.00 0.14 H new ATOM 0 HA ARG A 29 4.823 7.412 -0.049 1.00 0.18 H new ATOM 0 HB2 ARG A 29 2.940 7.968 1.603 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.362 6.489 2.443 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.625 7.324 2.874 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.315 8.759 1.917 1.00 0.35 H new ATOM 0 HD2 ARG A 29 5.072 9.302 4.279 1.00 1.04 H new ATOM 0 HD3 ARG A 29 3.510 9.425 3.493 1.00 1.04 H new ATOM 0 HE ARG A 29 3.801 6.777 4.548 1.00 1.81 H new ATOM 0 HH11 ARG A 29 3.328 10.127 5.574 1.00 2.92 H new ATOM 0 HH12 ARG A 29 2.519 9.670 7.077 1.00 2.92 H new ATOM 0 HH21 ARG A 29 2.780 6.201 6.478 1.00 3.61 H new ATOM 0 HH22 ARG A 29 2.210 7.452 7.588 1.00 3.61 H new ATOM 478 N HIS A 30 4.495 4.366 1.180 1.00 0.13 N ATOM 479 CA HIS A 30 5.186 3.106 1.440 1.00 0.15 C ATOM 480 C HIS A 30 5.748 2.516 0.143 1.00 0.19 C ATOM 481 O HIS A 30 6.822 1.913 0.132 1.00 0.29 O ATOM 482 CB HIS A 30 4.206 2.135 2.122 1.00 0.21 C ATOM 483 CG HIS A 30 4.662 0.707 2.213 1.00 0.25 C ATOM 484 ND1 HIS A 30 5.556 0.230 3.145 1.00 0.31 N ATOM 485 CD2 HIS A 30 4.285 -0.367 1.475 1.00 0.33 C ATOM 486 CE1 HIS A 30 5.691 -1.090 2.941 1.00 0.41 C ATOM 487 NE2 HIS A 30 4.943 -1.500 1.935 1.00 0.43 N ATOM 0 H HIS A 30 3.491 4.330 1.354 1.00 0.13 H new ATOM 0 HA HIS A 30 6.033 3.281 2.103 1.00 0.15 H new ATOM 0 HB2 HIS A 30 4.006 2.498 3.130 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.261 2.162 1.580 1.00 0.21 H new ATOM 0 HD2 HIS A 30 3.581 -0.344 0.656 1.00 0.33 H new ATOM 0 HE1 HIS A 30 6.331 -1.734 3.526 1.00 0.41 H new ATOM 0 HE2 HIS A 30 4.864 -2.450 1.571 1.00 0.43 H new ATOM 495 N LEU A 31 5.027 2.710 -0.951 1.00 0.18 N ATOM 496 CA LEU A 31 5.441 2.190 -2.251 1.00 0.27 C ATOM 497 C LEU A 31 6.634 2.949 -2.816 1.00 0.33 C ATOM 498 O LEU A 31 7.383 2.413 -3.626 1.00 0.43 O ATOM 499 CB LEU A 31 4.275 2.209 -3.242 1.00 0.31 C ATOM 500 CG LEU A 31 3.513 0.883 -3.375 1.00 0.35 C ATOM 501 CD1 LEU A 31 4.340 -0.135 -4.142 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.153 0.326 -2.007 1.00 0.28 C ATOM 0 H LEU A 31 4.147 3.226 -0.967 1.00 0.18 H new ATOM 0 HA LEU A 31 5.753 1.157 -2.098 1.00 0.27 H new ATOM 0 HB2 LEU A 31 3.573 2.985 -2.938 1.00 0.31 H new ATOM 0 HB3 LEU A 31 4.657 2.491 -4.223 1.00 0.31 H new ATOM 0 HG LEU A 31 2.593 1.080 -3.926 1.00 0.35 H new ATOM 0 HD11 LEU A 31 3.783 -1.068 -4.226 1.00 0.49 H new ATOM 0 HD12 LEU A 31 4.556 0.249 -5.139 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.275 -0.317 -3.613 1.00 0.49 H new ATOM 0 HD21 LEU A 31 2.614 -0.614 -2.127 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.064 0.151 -1.434 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.523 1.041 -1.477 1.00 0.28 H new