USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 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 -149:sc= -2.36! USER MOD Set 1.2: A 16 ASN : amide:sc= 0.0496 K(o=-1.9,f=-8.3!) USER MOD Set 1.3: A 17 CYS SG : rot 37:sc= 0.851 USER MOD Set 1.4: A 30 HIS :FLIP no HD1:sc= -0.47 F(o=-3.2,f=-1.9) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0123) USER MOD Single : A 26 ASN :FLIP amide:sc= -3.75! C(o=-7.5!,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 160 N TYR A 12 -5.017 -2.201 -0.820 1.00 0.36 N ATOM 161 CA TYR A 12 -3.780 -2.066 -1.564 1.00 0.21 C ATOM 162 C TYR A 12 -2.735 -3.029 -1.022 1.00 0.17 C ATOM 163 O TYR A 12 -2.443 -3.027 0.175 1.00 0.22 O ATOM 164 CB TYR A 12 -3.267 -0.629 -1.470 1.00 0.26 C ATOM 165 CG TYR A 12 -4.336 0.418 -1.696 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.049 0.961 -0.637 1.00 0.63 C ATOM 167 CD2 TYR A 12 -4.631 0.860 -2.979 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.027 1.914 -0.852 1.00 0.67 C ATOM 169 CE2 TYR A 12 -5.603 1.813 -3.200 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.302 2.344 -2.088 1.00 0.43 C ATOM 171 OH TYR A 12 -7.274 3.285 -2.359 1.00 0.52 O ATOM 0 HA TYR A 12 -3.970 -2.306 -2.610 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -2.823 -0.475 -0.486 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.473 -0.488 -2.203 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.837 0.634 0.370 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -4.090 0.450 -3.819 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -6.575 2.316 -0.013 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -5.827 2.148 -4.202 1.00 0.78 H new ATOM 0 HH TYR A 12 -7.307 3.453 -3.324 1.00 0.52 H new ATOM 181 N VAL A 13 -2.191 -3.857 -1.899 1.00 0.18 N ATOM 182 CA VAL A 13 -1.206 -4.848 -1.500 1.00 0.20 C ATOM 183 C VAL A 13 0.176 -4.458 -2.002 1.00 0.19 C ATOM 184 O VAL A 13 0.398 -4.367 -3.211 1.00 0.29 O ATOM 185 CB VAL A 13 -1.547 -6.248 -2.056 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.695 -7.315 -1.385 1.00 0.36 C ATOM 187 CG2 VAL A 13 -3.028 -6.557 -1.899 1.00 0.43 C ATOM 0 H VAL A 13 -2.416 -3.862 -2.894 1.00 0.18 H new ATOM 0 HA VAL A 13 -1.217 -4.884 -0.411 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.320 -6.250 -3.122 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.951 -8.294 -1.791 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.359 -7.109 -1.571 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.882 -7.308 -0.311 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.237 -7.549 -2.299 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -3.296 -6.528 -0.843 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.614 -5.816 -2.442 1.00 0.43 H new ATOM 197 N CYS A 14 1.099 -4.211 -1.086 1.00 0.16 N ATOM 198 CA CYS A 14 2.479 -3.973 -1.471 1.00 0.22 C ATOM 199 C CYS A 14 3.107 -5.283 -1.925 1.00 0.23 C ATOM 200 O CYS A 14 3.171 -6.236 -1.156 1.00 0.21 O ATOM 201 CB CYS A 14 3.297 -3.386 -0.313 1.00 0.26 C ATOM 202 SG CYS A 14 5.078 -3.318 -0.654 1.00 0.59 S ATOM 0 H CYS A 14 0.920 -4.170 -0.083 1.00 0.16 H new ATOM 0 HA CYS A 14 2.484 -3.248 -2.285 1.00 0.22 H new ATOM 0 HB2 CYS A 14 2.937 -2.380 -0.096 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.128 -3.985 0.582 1.00 0.26 H new ATOM 0 HG CYS A 14 5.738 -3.457 0.457 1.00 0.59 H new ATOM 207 N PRO A 15 3.599 -5.350 -3.170 1.00 0.33 N ATOM 208 CA PRO A 15 4.246 -6.560 -3.695 1.00 0.42 C ATOM 209 C PRO A 15 5.624 -6.728 -3.084 1.00 0.45 C ATOM 210 O PRO A 15 6.252 -7.781 -3.165 1.00 0.57 O ATOM 211 CB PRO A 15 4.365 -6.259 -5.187 1.00 0.53 C ATOM 212 CG PRO A 15 4.517 -4.779 -5.235 1.00 0.61 C ATOM 213 CD PRO A 15 3.600 -4.255 -4.163 1.00 0.41 C ATOM 0 HA PRO A 15 3.697 -7.476 -3.477 1.00 0.42 H new ATOM 0 HB2 PRO A 15 5.223 -6.765 -5.631 1.00 0.53 H new ATOM 0 HB3 PRO A 15 3.482 -6.589 -5.734 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.549 -4.483 -5.050 1.00 0.61 H new ATOM 0 HG3 PRO A 15 4.243 -4.386 -6.214 1.00 0.61 H new ATOM 0 HD2 PRO A 15 3.968 -3.322 -3.736 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.600 -4.057 -4.548 1.00 0.41 H new ATOM 221 N ASN A 16 6.060 -5.656 -2.457 1.00 0.42 N ATOM 222 CA ASN A 16 7.390 -5.541 -1.914 1.00 0.51 C ATOM 223 C ASN A 16 7.447 -6.031 -0.460 1.00 0.41 C ATOM 224 O ASN A 16 8.484 -6.510 -0.007 1.00 0.56 O ATOM 225 CB ASN A 16 7.830 -4.076 -2.079 1.00 0.66 C ATOM 226 CG ASN A 16 8.613 -3.511 -0.918 1.00 0.85 C ATOM 227 OD1 ASN A 16 8.047 -2.850 -0.034 1.00 1.24 O ATOM 228 ND2 ASN A 16 9.908 -3.737 -0.936 1.00 1.05 N ATOM 0 H ASN A 16 5.486 -4.826 -2.309 1.00 0.42 H new ATOM 0 HA ASN A 16 8.087 -6.184 -2.452 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.436 -3.994 -2.981 1.00 0.66 H new ATOM 0 HB3 ASN A 16 6.943 -3.461 -2.234 1.00 0.66 H new ATOM 0 HD21 ASN A 16 10.502 -3.361 -0.197 1.00 1.05 H new ATOM 0 HD22 ASN A 16 10.319 -4.288 -1.689 1.00 1.05 H new ATOM 235 N CYS A 17 6.331 -5.922 0.266 1.00 0.26 N ATOM 236 CA CYS A 17 6.280 -6.409 1.650 1.00 0.29 C ATOM 237 C CYS A 17 5.164 -7.429 1.874 1.00 0.24 C ATOM 238 O CYS A 17 5.201 -8.198 2.835 1.00 0.36 O ATOM 239 CB CYS A 17 6.073 -5.251 2.622 1.00 0.45 C ATOM 240 SG CYS A 17 7.219 -3.885 2.404 1.00 0.78 S ATOM 0 H CYS A 17 5.463 -5.508 -0.073 1.00 0.26 H new ATOM 0 HA CYS A 17 7.237 -6.897 1.833 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.055 -4.877 2.511 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.165 -5.627 3.641 1.00 0.45 H new ATOM 0 HG CYS A 17 7.455 -3.714 1.137 1.00 0.78 H new ATOM 245 N GLY A 18 4.173 -7.428 0.993 1.00 0.18 N ATOM 246 CA GLY A 18 2.963 -8.195 1.239 1.00 0.22 C ATOM 247 C GLY A 18 2.029 -7.454 2.179 1.00 0.20 C ATOM 248 O GLY A 18 1.097 -8.033 2.736 1.00 0.30 O ATOM 0 H GLY A 18 4.183 -6.912 0.113 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.454 -8.391 0.295 1.00 0.22 H new ATOM 0 HA3 GLY A 18 3.223 -9.163 1.668 1.00 0.22 H new ATOM 252 N LYS A 19 2.284 -6.159 2.338 1.00 0.14 N ATOM 253 CA LYS A 19 1.576 -5.330 3.309 1.00 0.16 C ATOM 254 C LYS A 19 0.233 -4.860 2.749 1.00 0.16 C ATOM 255 O LYS A 19 0.120 -4.573 1.557 1.00 0.21 O ATOM 256 CB LYS A 19 2.438 -4.114 3.669 1.00 0.22 C ATOM 257 CG LYS A 19 2.152 -3.533 5.044 1.00 0.31 C ATOM 258 CD LYS A 19 2.707 -4.428 6.139 1.00 0.47 C ATOM 259 CE LYS A 19 2.334 -3.931 7.526 1.00 0.68 C ATOM 260 NZ LYS A 19 2.967 -2.625 7.845 1.00 1.61 N ATOM 0 H LYS A 19 2.987 -5.654 1.798 1.00 0.14 H new ATOM 0 HA LYS A 19 1.387 -5.927 4.201 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.489 -4.400 3.619 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.283 -3.338 2.919 1.00 0.22 H new ATOM 0 HG2 LYS A 19 2.594 -2.540 5.122 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.077 -3.415 5.176 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.330 -5.442 6.004 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.792 -4.477 6.051 1.00 0.47 H new ATOM 0 HE2 LYS A 19 1.251 -3.834 7.596 1.00 0.68 H new ATOM 0 HE3 LYS A 19 2.636 -4.670 8.268 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 2.711 -2.342 8.813 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 4.001 -2.713 7.772 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 2.633 -1.904 7.174 1.00 1.61 H new ATOM 274 N ILE A 20 -0.774 -4.777 3.616 1.00 0.16 N ATOM 275 CA ILE A 20 -2.099 -4.311 3.217 1.00 0.19 C ATOM 276 C ILE A 20 -2.357 -2.901 3.718 1.00 0.15 C ATOM 277 O ILE A 20 -2.169 -2.594 4.897 1.00 0.17 O ATOM 278 CB ILE A 20 -3.211 -5.252 3.727 1.00 0.29 C ATOM 279 CG1 ILE A 20 -3.195 -6.542 2.918 1.00 1.32 C ATOM 280 CG2 ILE A 20 -4.584 -4.587 3.652 1.00 1.42 C ATOM 281 CD1 ILE A 20 -3.756 -6.399 1.522 1.00 1.77 C ATOM 0 H ILE A 20 -0.696 -5.027 4.602 1.00 0.16 H new ATOM 0 HA ILE A 20 -2.119 -4.311 2.127 1.00 0.19 H new ATOM 0 HB ILE A 20 -3.018 -5.480 4.775 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -2.169 -6.904 2.851 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -3.767 -7.301 3.452 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -5.343 -5.278 4.019 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -4.586 -3.686 4.266 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -4.804 -4.322 2.618 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -3.709 -7.361 1.011 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -4.793 -6.068 1.579 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -3.171 -5.665 0.968 1.00 1.77 H new ATOM 293 N PHE A 21 -2.763 -2.052 2.801 1.00 0.15 N ATOM 294 CA PHE A 21 -3.086 -0.674 3.111 1.00 0.12 C ATOM 295 C PHE A 21 -4.539 -0.394 2.800 1.00 0.13 C ATOM 296 O PHE A 21 -5.113 -0.979 1.879 1.00 0.19 O ATOM 297 CB PHE A 21 -2.177 0.286 2.350 1.00 0.18 C ATOM 298 CG PHE A 21 -0.793 0.351 2.918 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.158 -0.590 2.564 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.439 1.357 3.799 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.436 -0.531 3.078 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.835 1.420 4.317 1.00 0.50 C ATOM 303 CZ PHE A 21 1.763 0.468 3.985 1.00 0.37 C ATOM 0 H PHE A 21 -2.879 -2.296 1.817 1.00 0.15 H new ATOM 0 HA PHE A 21 -2.921 -0.516 4.177 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.122 -0.024 1.306 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.617 1.283 2.364 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -0.104 -1.381 1.876 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.169 2.100 4.083 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.177 -1.257 2.777 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.104 2.223 4.988 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.747 0.495 4.428 1.00 0.37 H new ATOM 313 N ARG A 22 -5.128 0.501 3.567 1.00 0.13 N ATOM 314 CA ARG A 22 -6.526 0.834 3.402 1.00 0.17 C ATOM 315 C ARG A 22 -6.680 2.182 2.702 1.00 0.14 C ATOM 316 O ARG A 22 -7.708 2.457 2.085 1.00 0.24 O ATOM 317 CB ARG A 22 -7.214 0.856 4.764 1.00 0.27 C ATOM 318 CG ARG A 22 -8.722 0.912 4.671 1.00 0.39 C ATOM 319 CD ARG A 22 -9.368 0.942 6.047 1.00 0.57 C ATOM 320 NE ARG A 22 -10.809 1.164 5.967 1.00 1.38 N ATOM 321 CZ ARG A 22 -11.659 0.940 6.970 1.00 1.88 C ATOM 322 NH1 ARG A 22 -11.219 0.471 8.133 1.00 1.79 N ATOM 323 NH2 ARG A 22 -12.951 1.187 6.811 1.00 2.85 N ATOM 0 H ARG A 22 -4.657 1.012 4.313 1.00 0.13 H new ATOM 0 HA ARG A 22 -6.998 0.075 2.778 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -6.924 -0.033 5.324 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -6.859 1.718 5.329 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.020 1.798 4.110 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.085 0.046 4.117 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.174 0.000 6.560 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -8.912 1.731 6.645 1.00 0.57 H new ATOM 0 HE ARG A 22 -11.190 1.513 5.087 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -10.225 0.280 8.263 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -11.875 0.302 8.896 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -13.295 1.548 5.922 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -13.601 1.016 7.578 1.00 2.85 H new ATOM 337 N TRP A 23 -5.652 3.016 2.792 1.00 0.13 N ATOM 338 CA TRP A 23 -5.686 4.334 2.166 1.00 0.14 C ATOM 339 C TRP A 23 -4.663 4.413 1.037 1.00 0.12 C ATOM 340 O TRP A 23 -3.645 3.722 1.061 1.00 0.15 O ATOM 341 CB TRP A 23 -5.412 5.426 3.202 1.00 0.20 C ATOM 342 CG TRP A 23 -6.281 5.316 4.415 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.905 4.874 5.649 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.674 5.637 4.510 1.00 0.35 C ATOM 345 NE1 TRP A 23 -6.976 4.902 6.507 1.00 0.38 N ATOM 346 CE2 TRP A 23 -8.074 5.365 5.831 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.622 6.125 3.608 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.380 5.569 6.270 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.917 6.326 4.048 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.284 6.048 5.367 1.00 0.59 C ATOM 0 H TRP A 23 -4.787 2.806 3.290 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.681 4.491 1.749 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.366 5.376 3.506 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.564 6.402 2.741 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.909 4.549 5.913 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -6.957 4.623 7.488 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.348 6.341 2.586 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.667 5.356 7.289 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.658 6.705 3.360 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.304 6.216 5.678 1.00 0.59 H new ATOM 361 N ARG A 24 -4.947 5.255 0.052 1.00 0.16 N ATOM 362 CA ARG A 24 -4.095 5.394 -1.124 1.00 0.20 C ATOM 363 C ARG A 24 -2.784 6.106 -0.790 1.00 0.16 C ATOM 364 O ARG A 24 -1.707 5.639 -1.154 1.00 0.18 O ATOM 365 CB ARG A 24 -4.835 6.172 -2.220 1.00 0.33 C ATOM 366 CG ARG A 24 -4.025 6.372 -3.494 1.00 0.99 C ATOM 367 CD ARG A 24 -3.972 5.110 -4.341 1.00 1.17 C ATOM 368 NE ARG A 24 -5.276 4.791 -4.924 1.00 1.84 N ATOM 369 CZ ARG A 24 -5.443 4.086 -6.042 1.00 2.36 C ATOM 370 NH1 ARG A 24 -4.395 3.600 -6.696 1.00 2.35 N ATOM 371 NH2 ARG A 24 -6.664 3.872 -6.514 1.00 3.34 N ATOM 0 H ARG A 24 -5.769 5.858 0.044 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.856 4.391 -1.479 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.756 5.644 -2.467 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -5.122 7.148 -1.828 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -4.462 7.182 -4.078 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -3.011 6.677 -3.235 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -3.239 5.238 -5.138 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -3.634 4.275 -3.728 1.00 1.17 H new ATOM 0 HE ARG A 24 -6.110 5.130 -4.444 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -3.452 3.765 -6.343 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -4.532 3.061 -7.551 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -7.474 4.247 -6.021 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -6.793 3.332 -7.370 1.00 3.34 H new ATOM 385 N VAL A 25 -2.883 7.223 -0.075 1.00 0.17 N ATOM 386 CA VAL A 25 -1.743 8.116 0.127 1.00 0.20 C ATOM 387 C VAL A 25 -0.607 7.446 0.894 1.00 0.17 C ATOM 388 O VAL A 25 0.551 7.502 0.478 1.00 0.20 O ATOM 389 CB VAL A 25 -2.165 9.417 0.846 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.033 10.266 -0.065 1.00 0.58 C ATOM 391 CG2 VAL A 25 -2.902 9.120 2.147 1.00 0.47 C ATOM 0 H VAL A 25 -3.744 7.533 0.376 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.374 8.365 -0.868 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.259 9.970 1.092 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.322 11.179 0.455 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.474 10.523 -0.965 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -3.927 9.707 -0.341 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.184 10.057 2.627 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -3.798 8.537 1.933 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.251 8.553 2.813 1.00 0.47 H new ATOM 401 N ASN A 26 -0.939 6.794 1.999 1.00 0.13 N ATOM 402 CA ASN A 26 0.062 6.142 2.830 1.00 0.14 C ATOM 403 C ASN A 26 0.671 4.941 2.111 1.00 0.11 C ATOM 404 O ASN A 26 1.809 4.558 2.380 1.00 0.14 O ATOM 405 CB ASN A 26 -0.517 5.761 4.205 1.00 0.18 C ATOM 406 CG ASN A 26 -1.831 4.997 4.159 1.00 0.26 C ATOM 407 OD1 ASN A 26 -1.948 4.027 3.273 1.00 0.73 O flip ATOM 408 ND2 ASN A 26 -2.727 5.256 4.957 1.00 0.24 N flip ATOM 0 H ASN A 26 -1.896 6.703 2.341 1.00 0.13 H new ATOM 0 HA ASN A 26 0.868 6.853 3.011 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.218 5.158 4.738 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.664 6.672 4.786 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -2.607 6.012 5.631 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -3.591 4.715 4.947 1.00 0.24 H new ATOM 415 N PHE A 27 -0.097 4.357 1.195 1.00 0.11 N ATOM 416 CA PHE A 27 0.373 3.233 0.397 1.00 0.10 C ATOM 417 C PHE A 27 1.437 3.705 -0.581 1.00 0.10 C ATOM 418 O PHE A 27 2.523 3.135 -0.654 1.00 0.12 O ATOM 419 CB PHE A 27 -0.787 2.595 -0.367 1.00 0.12 C ATOM 420 CG PHE A 27 -0.359 1.448 -1.229 1.00 0.14 C ATOM 421 CD1 PHE A 27 0.039 0.252 -0.657 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.348 1.563 -2.609 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.439 -0.806 -1.441 1.00 0.60 C ATOM 424 CE2 PHE A 27 0.052 0.507 -3.399 1.00 0.60 C ATOM 425 CZ PHE A 27 0.446 -0.679 -2.812 1.00 0.20 C ATOM 0 H PHE A 27 -1.053 4.647 0.988 1.00 0.11 H new ATOM 0 HA PHE A 27 0.802 2.486 1.065 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.536 2.248 0.345 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.265 3.352 -0.989 1.00 0.12 H new ATOM 0 HD1 PHE A 27 0.036 0.148 0.418 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.656 2.489 -3.071 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.747 -1.734 -0.982 1.00 0.60 H new ATOM 0 HE2 PHE A 27 0.057 0.607 -4.474 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.760 -1.508 -3.429 1.00 0.20 H new ATOM 435 N ILE A 28 1.122 4.769 -1.309 1.00 0.10 N ATOM 436 CA ILE A 28 2.057 5.341 -2.263 1.00 0.13 C ATOM 437 C ILE A 28 3.331 5.765 -1.547 1.00 0.15 C ATOM 438 O ILE A 28 4.436 5.511 -2.019 1.00 0.20 O ATOM 439 CB ILE A 28 1.445 6.554 -3.001 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.113 6.164 -3.651 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.413 7.096 -4.045 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.201 4.952 -4.558 1.00 0.22 C ATOM 0 H ILE A 28 0.225 5.252 -1.255 1.00 0.10 H new ATOM 0 HA ILE A 28 2.288 4.576 -3.005 1.00 0.13 H new ATOM 0 HB ILE A 28 1.258 7.342 -2.272 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.618 5.966 -2.867 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.260 7.010 -4.228 1.00 0.18 H new ATOM 0 HG21 ILE A 28 1.961 7.949 -4.552 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.336 7.410 -3.557 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.635 6.317 -4.774 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.782 4.741 -4.979 1.00 0.22 H new ATOM 0 HD12 ILE A 28 0.906 5.152 -5.365 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.542 4.091 -3.983 1.00 0.22 H new ATOM 454 N ARG A 29 3.157 6.367 -0.377 1.00 0.14 N ATOM 455 CA ARG A 29 4.273 6.805 0.451 1.00 0.18 C ATOM 456 C ARG A 29 5.163 5.621 0.828 1.00 0.15 C ATOM 457 O ARG A 29 6.387 5.709 0.783 1.00 0.19 O ATOM 458 CB ARG A 29 3.732 7.470 1.719 1.00 0.23 C ATOM 459 CG ARG A 29 4.800 8.132 2.572 1.00 0.35 C ATOM 460 CD ARG A 29 4.199 8.790 3.804 1.00 1.04 C ATOM 461 NE ARG A 29 3.572 7.820 4.709 1.00 1.81 N ATOM 462 CZ ARG A 29 2.443 8.049 5.383 1.00 2.64 C ATOM 463 NH1 ARG A 29 1.757 9.166 5.177 1.00 2.92 N ATOM 464 NH2 ARG A 29 1.985 7.147 6.245 1.00 3.61 N ATOM 0 H ARG A 29 2.240 6.565 0.024 1.00 0.14 H new ATOM 0 HA ARG A 29 4.872 7.519 -0.114 1.00 0.18 H new ATOM 0 HB2 ARG A 29 2.991 8.218 1.437 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.216 6.720 2.318 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.536 7.388 2.878 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.329 8.879 1.980 1.00 0.35 H new ATOM 0 HD2 ARG A 29 4.979 9.331 4.340 1.00 1.04 H new ATOM 0 HD3 ARG A 29 3.457 9.525 3.494 1.00 1.04 H new ATOM 0 HE ARG A 29 4.027 6.915 4.830 1.00 1.81 H new ATOM 0 HH11 ARG A 29 2.092 9.853 4.502 1.00 2.92 H new ATOM 0 HH12 ARG A 29 0.895 9.338 5.694 1.00 2.92 H new ATOM 0 HH21 ARG A 29 2.497 6.277 6.393 1.00 3.61 H new ATOM 0 HH22 ARG A 29 1.122 7.325 6.759 1.00 3.61 H new ATOM 478 N HIS A 30 4.524 4.516 1.182 1.00 0.13 N ATOM 479 CA HIS A 30 5.212 3.290 1.576 1.00 0.15 C ATOM 480 C HIS A 30 6.069 2.744 0.434 1.00 0.19 C ATOM 481 O HIS A 30 7.211 2.326 0.644 1.00 0.29 O ATOM 482 CB HIS A 30 4.156 2.270 2.019 1.00 0.21 C ATOM 483 CG HIS A 30 4.634 0.863 2.214 1.00 0.25 C ATOM 484 ND1 HIS A 30 4.194 -0.276 1.630 1.00 0.31 N flip ATOM 485 CD2 HIS A 30 5.585 0.477 3.132 1.00 0.33 C flip ATOM 486 CE1 HIS A 30 4.855 -1.363 2.183 1.00 0.41 C flip ATOM 487 NE2 HIS A 30 5.680 -0.860 3.081 1.00 0.43 N flip ATOM 0 H HIS A 30 3.507 4.442 1.205 1.00 0.13 H new ATOM 0 HA HIS A 30 5.892 3.497 2.402 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.718 2.616 2.955 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.357 2.260 1.278 1.00 0.21 H new ATOM 0 HD2 HIS A 30 6.152 1.132 3.777 1.00 0.33 H new ATOM 0 HE1 HIS A 30 4.722 -2.405 1.931 1.00 0.41 H new ATOM 0 HE2 HIS A 30 6.309 -1.416 3.661 1.00 0.43 H new ATOM 495 N LEU A 31 5.524 2.760 -0.771 1.00 0.18 N ATOM 496 CA LEU A 31 6.253 2.280 -1.936 1.00 0.27 C ATOM 497 C LEU A 31 7.329 3.279 -2.351 1.00 0.33 C ATOM 498 O LEU A 31 8.421 2.889 -2.768 1.00 0.43 O ATOM 499 CB LEU A 31 5.298 1.997 -3.104 1.00 0.31 C ATOM 500 CG LEU A 31 4.557 0.648 -3.056 1.00 0.35 C ATOM 501 CD1 LEU A 31 5.539 -0.510 -3.048 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.643 0.562 -1.845 1.00 0.28 C ATOM 0 H LEU A 31 4.583 3.099 -0.969 1.00 0.18 H new ATOM 0 HA LEU A 31 6.741 1.344 -1.664 1.00 0.27 H new ATOM 0 HB2 LEU A 31 4.557 2.795 -3.143 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.867 2.044 -4.033 1.00 0.31 H new ATOM 0 HG LEU A 31 3.943 0.582 -3.954 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.991 -1.452 -3.014 1.00 0.49 H new ATOM 0 HD12 LEU A 31 6.148 -0.477 -3.952 1.00 0.49 H new ATOM 0 HD13 LEU A 31 6.184 -0.434 -2.173 1.00 0.49 H new ATOM 0 HD21 LEU A 31 3.135 -0.402 -1.841 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.234 0.665 -0.935 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.904 1.362 -1.890 1.00 0.28 H new