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 -129:sc= 0.539 USER MOD Set 1.2: A 16 ASN : amide:sc= 0.85 X(o=2.4,f=1.9) USER MOD Set 1.3: A 17 CYS SG : rot -160:sc= 1.23 USER MOD Set 1.4: A 30 HIS : no HD1:sc= -0.195 X(o=2.4,f=2.3) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0837) USER MOD Single : A 26 ASN : amide:sc= -3.36! C(o=-3.4!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 160 N TYR A 12 -4.974 -2.312 -0.664 1.00 0.36 N ATOM 161 CA TYR A 12 -3.776 -2.175 -1.472 1.00 0.21 C ATOM 162 C TYR A 12 -2.652 -2.991 -0.866 1.00 0.17 C ATOM 163 O TYR A 12 -2.150 -2.663 0.204 1.00 0.22 O ATOM 164 CB TYR A 12 -3.361 -0.707 -1.563 1.00 0.26 C ATOM 165 CG TYR A 12 -4.491 0.217 -1.944 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.211 0.891 -0.968 1.00 0.63 C ATOM 167 CD2 TYR A 12 -4.844 0.409 -3.272 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.251 1.731 -1.302 1.00 0.67 C ATOM 169 CE2 TYR A 12 -5.884 1.251 -3.616 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.585 1.908 -2.628 1.00 0.43 C ATOM 171 OH TYR A 12 -7.619 2.749 -2.966 1.00 0.52 O ATOM 0 HA TYR A 12 -3.986 -2.542 -2.477 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -2.954 -0.393 -0.602 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.560 -0.609 -2.296 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.952 0.755 0.072 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -4.298 -0.107 -4.048 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -6.801 2.248 -0.530 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -6.146 1.394 -4.654 1.00 0.78 H new ATOM 0 HH TYR A 12 -7.724 2.763 -3.940 1.00 0.52 H new ATOM 181 N VAL A 13 -2.271 -4.056 -1.543 1.00 0.18 N ATOM 182 CA VAL A 13 -1.210 -4.919 -1.060 1.00 0.20 C ATOM 183 C VAL A 13 0.037 -4.756 -1.911 1.00 0.19 C ATOM 184 O VAL A 13 0.032 -5.071 -3.106 1.00 0.29 O ATOM 185 CB VAL A 13 -1.626 -6.405 -1.064 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.556 -7.266 -0.403 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.970 -6.594 -0.378 1.00 0.43 C ATOM 0 H VAL A 13 -2.681 -4.345 -2.431 1.00 0.18 H new ATOM 0 HA VAL A 13 -1.004 -4.620 -0.032 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.729 -6.725 -2.101 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.869 -8.310 -0.416 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.382 -7.162 -0.947 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.415 -6.943 0.628 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.241 -7.650 -0.394 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -2.903 -6.252 0.655 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.731 -6.016 -0.903 1.00 0.43 H new ATOM 197 N CYS A 14 1.093 -4.250 -1.300 1.00 0.16 N ATOM 198 CA CYS A 14 2.378 -4.136 -1.968 1.00 0.22 C ATOM 199 C CYS A 14 2.930 -5.533 -2.231 1.00 0.23 C ATOM 200 O CYS A 14 3.125 -6.314 -1.301 1.00 0.21 O ATOM 201 CB CYS A 14 3.349 -3.322 -1.114 1.00 0.26 C ATOM 202 SG CYS A 14 5.032 -3.218 -1.775 1.00 0.59 S ATOM 0 H CYS A 14 1.086 -3.910 -0.338 1.00 0.16 H new ATOM 0 HA CYS A 14 2.251 -3.617 -2.918 1.00 0.22 H new ATOM 0 HB2 CYS A 14 2.954 -2.312 -1.001 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.391 -3.761 -0.117 1.00 0.26 H new ATOM 0 HG CYS A 14 5.883 -3.539 -0.847 1.00 0.59 H new ATOM 207 N PRO A 15 3.208 -5.849 -3.505 1.00 0.33 N ATOM 208 CA PRO A 15 3.562 -7.212 -3.943 1.00 0.42 C ATOM 209 C PRO A 15 4.856 -7.708 -3.326 1.00 0.45 C ATOM 210 O PRO A 15 5.049 -8.904 -3.116 1.00 0.57 O ATOM 211 CB PRO A 15 3.741 -7.055 -5.456 1.00 0.53 C ATOM 212 CG PRO A 15 4.074 -5.615 -5.638 1.00 0.61 C ATOM 213 CD PRO A 15 3.236 -4.897 -4.628 1.00 0.41 C ATOM 0 HA PRO A 15 2.805 -7.938 -3.648 1.00 0.42 H new ATOM 0 HB2 PRO A 15 4.537 -7.698 -5.832 1.00 0.53 H new ATOM 0 HB3 PRO A 15 2.832 -7.325 -5.994 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.136 -5.431 -5.474 1.00 0.61 H new ATOM 0 HG3 PRO A 15 3.846 -5.281 -6.650 1.00 0.61 H new ATOM 0 HD2 PRO A 15 3.676 -3.942 -4.340 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.236 -4.686 -5.006 1.00 0.41 H new ATOM 221 N ASN A 16 5.728 -6.769 -3.022 1.00 0.42 N ATOM 222 CA ASN A 16 7.071 -7.084 -2.581 1.00 0.51 C ATOM 223 C ASN A 16 7.149 -7.251 -1.064 1.00 0.41 C ATOM 224 O ASN A 16 7.983 -8.006 -0.562 1.00 0.56 O ATOM 225 CB ASN A 16 8.016 -5.984 -3.067 1.00 0.66 C ATOM 226 CG ASN A 16 9.405 -6.083 -2.475 1.00 0.85 C ATOM 227 OD1 ASN A 16 10.261 -6.811 -2.973 1.00 1.24 O ATOM 228 ND2 ASN A 16 9.633 -5.331 -1.414 1.00 1.05 N ATOM 0 H ASN A 16 5.527 -5.770 -3.073 1.00 0.42 H new ATOM 0 HA ASN A 16 7.370 -8.041 -3.009 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.088 -6.030 -4.154 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.590 -5.012 -2.817 1.00 0.66 H new ATOM 0 HD21 ASN A 16 10.552 -5.338 -0.972 1.00 1.05 H new ATOM 0 HD22 ASN A 16 8.890 -4.743 -1.037 1.00 1.05 H new ATOM 235 N CYS A 17 6.267 -6.576 -0.335 1.00 0.26 N ATOM 236 CA CYS A 17 6.334 -6.595 1.124 1.00 0.29 C ATOM 237 C CYS A 17 5.132 -7.304 1.748 1.00 0.24 C ATOM 238 O CYS A 17 5.178 -7.719 2.905 1.00 0.36 O ATOM 239 CB CYS A 17 6.422 -5.170 1.663 1.00 0.45 C ATOM 240 SG CYS A 17 7.587 -4.117 0.774 1.00 0.78 S ATOM 0 H CYS A 17 5.507 -6.016 -0.722 1.00 0.26 H new ATOM 0 HA CYS A 17 7.229 -7.153 1.398 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.432 -4.715 1.621 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.711 -5.207 2.713 1.00 0.45 H new ATOM 0 HG CYS A 17 7.912 -3.103 1.520 1.00 0.78 H new ATOM 245 N GLY A 18 4.055 -7.438 0.980 1.00 0.18 N ATOM 246 CA GLY A 18 2.848 -8.061 1.495 1.00 0.22 C ATOM 247 C GLY A 18 2.080 -7.136 2.416 1.00 0.20 C ATOM 248 O GLY A 18 1.197 -7.569 3.154 1.00 0.30 O ATOM 0 H GLY A 18 3.996 -7.127 0.011 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.209 -8.356 0.663 1.00 0.22 H new ATOM 0 HA3 GLY A 18 3.111 -8.972 2.033 1.00 0.22 H new ATOM 252 N LYS A 19 2.419 -5.855 2.362 1.00 0.14 N ATOM 253 CA LYS A 19 1.821 -4.853 3.233 1.00 0.16 C ATOM 254 C LYS A 19 0.490 -4.378 2.649 1.00 0.16 C ATOM 255 O LYS A 19 0.437 -3.943 1.495 1.00 0.21 O ATOM 256 CB LYS A 19 2.787 -3.672 3.385 1.00 0.22 C ATOM 257 CG LYS A 19 2.546 -2.817 4.621 1.00 0.31 C ATOM 258 CD LYS A 19 2.965 -3.542 5.890 1.00 0.47 C ATOM 259 CE LYS A 19 2.751 -2.679 7.126 1.00 0.68 C ATOM 260 NZ LYS A 19 3.655 -1.497 7.152 1.00 1.61 N ATOM 0 H LYS A 19 3.114 -5.482 1.715 1.00 0.14 H new ATOM 0 HA LYS A 19 1.632 -5.290 4.213 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.807 -4.055 3.416 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.711 -3.040 2.500 1.00 0.22 H new ATOM 0 HG2 LYS A 19 3.102 -1.884 4.533 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.490 -2.554 4.683 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.394 -4.466 5.987 1.00 0.47 H new ATOM 0 HD3 LYS A 19 4.016 -3.823 5.819 1.00 0.47 H new ATOM 0 HE2 LYS A 19 1.715 -2.342 7.156 1.00 0.68 H new ATOM 0 HE3 LYS A 19 2.917 -3.280 8.020 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 3.583 -1.025 8.076 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 4.636 -1.806 6.996 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 3.379 -0.832 6.402 1.00 1.61 H new ATOM 274 N ILE A 20 -0.579 -4.477 3.433 1.00 0.16 N ATOM 275 CA ILE A 20 -1.907 -4.079 2.976 1.00 0.19 C ATOM 276 C ILE A 20 -2.291 -2.717 3.564 1.00 0.15 C ATOM 277 O ILE A 20 -2.156 -2.480 4.764 1.00 0.17 O ATOM 278 CB ILE A 20 -2.968 -5.165 3.325 1.00 0.29 C ATOM 279 CG1 ILE A 20 -4.322 -4.890 2.638 1.00 1.32 C ATOM 280 CG2 ILE A 20 -3.150 -5.290 4.832 1.00 1.42 C ATOM 281 CD1 ILE A 20 -5.213 -3.891 3.352 1.00 1.77 C ATOM 0 H ILE A 20 -0.552 -4.830 4.390 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.881 -3.984 1.890 1.00 0.19 H new ATOM 0 HB ILE A 20 -2.590 -6.113 2.942 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -4.133 -4.528 1.628 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -4.862 -5.832 2.543 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -3.896 -6.055 5.046 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -2.202 -5.569 5.291 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -3.483 -4.335 5.239 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -6.140 -3.765 2.792 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -5.440 -4.257 4.353 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.700 -2.932 3.424 1.00 1.77 H new ATOM 293 N PHE A 21 -2.714 -1.809 2.696 1.00 0.15 N ATOM 294 CA PHE A 21 -3.122 -0.482 3.103 1.00 0.12 C ATOM 295 C PHE A 21 -4.580 -0.259 2.757 1.00 0.13 C ATOM 296 O PHE A 21 -5.086 -0.812 1.779 1.00 0.19 O ATOM 297 CB PHE A 21 -2.253 0.574 2.428 1.00 0.18 C ATOM 298 CG PHE A 21 -0.819 0.532 2.866 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.087 -0.296 2.231 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.380 1.325 3.911 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.405 -0.332 2.627 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.938 1.293 4.316 1.00 0.50 C ATOM 303 CZ PHE A 21 1.831 0.462 3.671 1.00 0.37 C ATOM 0 H PHE A 21 -2.782 -1.976 1.692 1.00 0.15 H new ATOM 0 HA PHE A 21 -2.997 -0.394 4.182 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.300 0.436 1.348 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.662 1.562 2.642 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -0.243 -0.922 1.415 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.078 1.977 4.416 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.104 -0.981 2.121 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.270 1.915 5.134 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.864 0.433 3.984 1.00 0.37 H new ATOM 313 N ARG A 22 -5.248 0.550 3.553 1.00 0.13 N ATOM 314 CA ARG A 22 -6.645 0.852 3.322 1.00 0.17 C ATOM 315 C ARG A 22 -6.787 2.198 2.615 1.00 0.14 C ATOM 316 O ARG A 22 -7.871 2.571 2.169 1.00 0.24 O ATOM 317 CB ARG A 22 -7.390 0.876 4.653 1.00 0.27 C ATOM 318 CG ARG A 22 -8.894 0.861 4.499 1.00 0.39 C ATOM 319 CD ARG A 22 -9.589 1.096 5.830 1.00 0.57 C ATOM 320 NE ARG A 22 -11.042 1.165 5.688 1.00 1.38 N ATOM 321 CZ ARG A 22 -11.871 1.536 6.663 1.00 1.88 C ATOM 322 NH1 ARG A 22 -11.388 1.902 7.845 1.00 1.79 N ATOM 323 NH2 ARG A 22 -13.182 1.550 6.449 1.00 2.85 N ATOM 0 H ARG A 22 -4.844 1.011 4.368 1.00 0.13 H new ATOM 0 HA ARG A 22 -7.075 0.080 2.684 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -7.084 0.015 5.248 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -7.098 1.767 5.209 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.196 1.630 3.788 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.210 -0.097 4.086 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.331 0.293 6.520 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -9.224 2.024 6.270 1.00 0.57 H new ATOM 0 HE ARG A 22 -11.447 0.913 4.786 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -10.381 1.899 8.007 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -12.024 2.186 8.590 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -13.553 1.277 5.539 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -13.817 1.834 7.195 1.00 2.85 H new ATOM 337 N TRP A 23 -5.679 2.921 2.515 1.00 0.13 N ATOM 338 CA TRP A 23 -5.682 4.256 1.930 1.00 0.14 C ATOM 339 C TRP A 23 -4.581 4.364 0.884 1.00 0.12 C ATOM 340 O TRP A 23 -3.544 3.710 0.994 1.00 0.15 O ATOM 341 CB TRP A 23 -5.462 5.312 3.017 1.00 0.20 C ATOM 342 CG TRP A 23 -6.285 5.089 4.248 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.861 4.538 5.424 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.671 5.402 4.429 1.00 0.35 C ATOM 345 NE1 TRP A 23 -6.899 4.485 6.320 1.00 0.38 N ATOM 346 CE2 TRP A 23 -8.020 5.010 5.734 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.650 5.976 3.615 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.306 5.174 6.240 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.925 6.137 4.123 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.242 5.738 5.423 1.00 0.59 C ATOM 0 H TRP A 23 -4.763 2.604 2.833 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.649 4.429 1.458 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.407 5.323 3.293 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.695 6.295 2.608 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.856 4.194 5.620 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -6.844 4.115 7.269 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.415 6.288 2.608 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.555 4.865 7.245 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.691 6.580 3.503 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.248 5.879 5.789 1.00 0.59 H new ATOM 361 N ARG A 24 -4.814 5.190 -0.127 1.00 0.16 N ATOM 362 CA ARG A 24 -3.859 5.363 -1.214 1.00 0.20 C ATOM 363 C ARG A 24 -2.629 6.139 -0.761 1.00 0.16 C ATOM 364 O ARG A 24 -1.513 5.818 -1.153 1.00 0.18 O ATOM 365 CB ARG A 24 -4.502 6.087 -2.399 1.00 0.33 C ATOM 366 CG ARG A 24 -5.605 5.296 -3.083 1.00 0.99 C ATOM 367 CD ARG A 24 -6.121 6.021 -4.317 1.00 1.17 C ATOM 368 NE ARG A 24 -6.729 7.309 -3.983 1.00 1.84 N ATOM 369 CZ ARG A 24 -6.345 8.479 -4.496 1.00 2.36 C ATOM 370 NH1 ARG A 24 -5.343 8.537 -5.370 1.00 2.35 N ATOM 371 NH2 ARG A 24 -6.966 9.593 -4.130 1.00 3.34 N ATOM 0 H ARG A 24 -5.660 5.753 -0.217 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.549 4.365 -1.525 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -4.911 7.036 -2.053 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -3.729 6.321 -3.131 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -5.228 4.313 -3.367 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -6.426 5.133 -2.384 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -5.299 6.179 -5.015 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -6.855 5.395 -4.825 1.00 1.17 H new ATOM 0 HE ARG A 24 -7.498 7.313 -3.313 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -4.862 7.683 -5.652 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -5.056 9.436 -5.758 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -7.733 9.552 -3.459 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -6.676 10.490 -4.519 1.00 3.34 H new ATOM 385 N VAL A 25 -2.837 7.147 0.075 1.00 0.17 N ATOM 386 CA VAL A 25 -1.763 8.066 0.448 1.00 0.20 C ATOM 387 C VAL A 25 -0.617 7.358 1.178 1.00 0.17 C ATOM 388 O VAL A 25 0.547 7.502 0.802 1.00 0.20 O ATOM 389 CB VAL A 25 -2.297 9.241 1.299 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.137 10.169 0.437 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.111 8.744 2.486 1.00 0.47 C ATOM 0 H VAL A 25 -3.737 7.351 0.509 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.362 8.465 -0.484 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.440 9.790 1.689 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.509 10.994 1.045 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.526 10.564 -0.375 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -3.980 9.616 0.021 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.471 9.596 3.063 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -3.961 8.164 2.127 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.485 8.116 3.119 1.00 0.47 H new ATOM 401 N ASN A 26 -0.943 6.572 2.194 1.00 0.13 N ATOM 402 CA ASN A 26 0.071 5.831 2.940 1.00 0.14 C ATOM 403 C ASN A 26 0.644 4.700 2.097 1.00 0.11 C ATOM 404 O ASN A 26 1.799 4.307 2.273 1.00 0.14 O ATOM 405 CB ASN A 26 -0.499 5.276 4.249 1.00 0.18 C ATOM 406 CG ASN A 26 -1.970 4.939 4.149 1.00 0.26 C ATOM 407 OD1 ASN A 26 -2.822 5.716 4.570 1.00 0.73 O ATOM 408 ND2 ASN A 26 -2.280 3.808 3.545 1.00 0.24 N ATOM 0 H ASN A 26 -1.898 6.429 2.522 1.00 0.13 H new ATOM 0 HA ASN A 26 0.874 6.527 3.184 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.056 4.381 4.532 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.351 6.007 5.044 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -3.258 3.552 3.413 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -1.541 3.190 3.210 1.00 0.24 H new ATOM 415 N PHE A 27 -0.172 4.176 1.191 1.00 0.11 N ATOM 416 CA PHE A 27 0.279 3.158 0.247 1.00 0.10 C ATOM 417 C PHE A 27 1.367 3.721 -0.659 1.00 0.10 C ATOM 418 O PHE A 27 2.437 3.131 -0.802 1.00 0.12 O ATOM 419 CB PHE A 27 -0.890 2.654 -0.599 1.00 0.12 C ATOM 420 CG PHE A 27 -0.499 1.565 -1.551 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.015 0.363 -1.070 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.613 1.740 -2.919 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.351 -0.647 -1.931 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.249 0.731 -3.789 1.00 0.60 C ATOM 425 CZ PHE A 27 0.234 -0.464 -3.291 1.00 0.20 C ATOM 0 H PHE A 27 -1.152 4.439 1.089 1.00 0.11 H new ATOM 0 HA PHE A 27 0.687 2.322 0.816 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.677 2.287 0.060 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.309 3.488 -1.162 1.00 0.12 H new ATOM 0 HD1 PHE A 27 0.077 0.214 -0.004 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.990 2.674 -3.310 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.729 -1.580 -1.541 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.342 0.876 -4.855 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.520 -1.255 -3.969 1.00 0.20 H new ATOM 435 N ILE A 28 1.095 4.878 -1.246 1.00 0.10 N ATOM 436 CA ILE A 28 2.059 5.537 -2.114 1.00 0.13 C ATOM 437 C ILE A 28 3.305 5.922 -1.324 1.00 0.15 C ATOM 438 O ILE A 28 4.419 5.849 -1.833 1.00 0.20 O ATOM 439 CB ILE A 28 1.452 6.785 -2.793 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.239 6.390 -3.644 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.489 7.506 -3.645 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.530 5.319 -4.680 1.00 0.22 C ATOM 0 H ILE A 28 0.214 5.380 -1.136 1.00 0.10 H new ATOM 0 HA ILE A 28 2.336 4.832 -2.898 1.00 0.13 H new ATOM 0 HB ILE A 28 1.125 7.471 -2.012 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.554 6.037 -2.985 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.140 7.277 -4.151 1.00 0.18 H new ATOM 0 HG21 ILE A 28 2.033 8.380 -4.110 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.321 7.822 -3.016 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.856 6.832 -4.419 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.379 5.097 -5.239 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.299 5.675 -5.365 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.879 4.415 -4.181 1.00 0.22 H new ATOM 454 N ARG A 29 3.106 6.301 -0.066 1.00 0.14 N ATOM 455 CA ARG A 29 4.218 6.609 0.827 1.00 0.18 C ATOM 456 C ARG A 29 5.121 5.385 0.981 1.00 0.15 C ATOM 457 O ARG A 29 6.344 5.485 0.904 1.00 0.19 O ATOM 458 CB ARG A 29 3.692 7.040 2.198 1.00 0.23 C ATOM 459 CG ARG A 29 4.782 7.544 3.134 1.00 0.35 C ATOM 460 CD ARG A 29 4.223 7.962 4.484 1.00 1.04 C ATOM 461 NE ARG A 29 3.378 9.151 4.391 1.00 1.81 N ATOM 462 CZ ARG A 29 2.775 9.722 5.435 1.00 2.64 C ATOM 463 NH1 ARG A 29 2.901 9.198 6.647 1.00 2.92 N ATOM 464 NH2 ARG A 29 2.047 10.817 5.262 1.00 3.61 N ATOM 0 H ARG A 29 2.184 6.402 0.359 1.00 0.14 H new ATOM 0 HA ARG A 29 4.795 7.427 0.396 1.00 0.18 H new ATOM 0 HB2 ARG A 29 2.948 7.825 2.063 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.184 6.196 2.665 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.528 6.762 3.277 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.292 8.391 2.674 1.00 0.35 H new ATOM 0 HD2 ARG A 29 3.644 7.140 4.905 1.00 1.04 H new ATOM 0 HD3 ARG A 29 5.046 8.157 5.171 1.00 1.04 H new ATOM 0 HE ARG A 29 3.241 9.570 3.471 1.00 1.81 H new ATOM 0 HH11 ARG A 29 3.460 8.356 6.783 1.00 2.92 H new ATOM 0 HH12 ARG A 29 2.439 9.637 7.443 1.00 2.92 H new ATOM 0 HH21 ARG A 29 1.948 11.222 4.331 1.00 3.61 H new ATOM 0 HH22 ARG A 29 1.586 11.254 6.060 1.00 3.61 H new ATOM 478 N HIS A 30 4.495 4.231 1.174 1.00 0.13 N ATOM 479 CA HIS A 30 5.212 2.968 1.315 1.00 0.15 C ATOM 480 C HIS A 30 5.924 2.596 0.018 1.00 0.19 C ATOM 481 O HIS A 30 7.054 2.107 0.038 1.00 0.29 O ATOM 482 CB HIS A 30 4.228 1.869 1.734 1.00 0.21 C ATOM 483 CG HIS A 30 4.777 0.472 1.703 1.00 0.25 C ATOM 484 ND1 HIS A 30 5.830 0.029 2.472 1.00 0.31 N ATOM 485 CD2 HIS A 30 4.362 -0.599 0.987 1.00 0.33 C ATOM 486 CE1 HIS A 30 6.019 -1.273 2.196 1.00 0.41 C ATOM 487 NE2 HIS A 30 5.152 -1.700 1.295 1.00 0.43 N ATOM 0 H HIS A 30 3.481 4.143 1.237 1.00 0.13 H new ATOM 0 HA HIS A 30 5.975 3.077 2.086 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.879 2.082 2.744 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.357 1.915 1.080 1.00 0.21 H new ATOM 0 HD2 HIS A 30 3.542 -0.598 0.284 1.00 0.33 H new ATOM 0 HE1 HIS A 30 6.780 -1.889 2.651 1.00 0.41 H new ATOM 0 HE2 HIS A 30 5.078 -2.640 0.907 1.00 0.43 H new ATOM 495 N LEU A 31 5.266 2.835 -1.106 1.00 0.18 N ATOM 496 CA LEU A 31 5.854 2.553 -2.410 1.00 0.27 C ATOM 497 C LEU A 31 7.013 3.503 -2.697 1.00 0.33 C ATOM 498 O LEU A 31 8.005 3.116 -3.306 1.00 0.43 O ATOM 499 CB LEU A 31 4.794 2.641 -3.512 1.00 0.31 C ATOM 500 CG LEU A 31 4.048 1.332 -3.818 1.00 0.35 C ATOM 501 CD1 LEU A 31 4.967 0.347 -4.521 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.492 0.708 -2.545 1.00 0.28 C ATOM 0 H LEU A 31 4.324 3.224 -1.143 1.00 0.18 H new ATOM 0 HA LEU A 31 6.245 1.536 -2.395 1.00 0.27 H new ATOM 0 HB2 LEU A 31 4.063 3.398 -3.229 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.274 2.988 -4.427 1.00 0.31 H new ATOM 0 HG LEU A 31 3.213 1.570 -4.477 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.422 -0.574 -4.730 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.318 0.781 -5.457 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.821 0.126 -3.881 1.00 0.49 H new ATOM 0 HD21 LEU A 31 2.969 -0.216 -2.791 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.311 0.490 -1.859 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.797 1.403 -2.073 1.00 0.28 H new