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 -136:sc= 0.669 USER MOD Set 1.2: A 17 CYS SG : rot -160:sc= 0.487 USER MOD Set 1.3: A 30 HIS : no HD1:sc= -0.527 X(o=0.63,f=1.1) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -3.04! C(o=-7.1!,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 160 N TYR A 12 -4.904 -2.332 -0.493 1.00 0.36 N ATOM 161 CA TYR A 12 -3.748 -2.058 -1.328 1.00 0.21 C ATOM 162 C TYR A 12 -2.585 -2.931 -0.886 1.00 0.17 C ATOM 163 O TYR A 12 -2.124 -2.822 0.247 1.00 0.22 O ATOM 164 CB TYR A 12 -3.368 -0.582 -1.224 1.00 0.26 C ATOM 165 CG TYR A 12 -4.483 0.368 -1.596 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.426 0.753 -0.656 1.00 0.63 C ATOM 167 CD2 TYR A 12 -4.593 0.879 -2.881 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.448 1.616 -0.980 1.00 0.67 C ATOM 169 CE2 TYR A 12 -5.615 1.747 -3.215 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.541 2.112 -2.261 1.00 0.43 C ATOM 171 OH TYR A 12 -7.560 2.977 -2.591 1.00 0.52 O ATOM 0 HA TYR A 12 -3.990 -2.284 -2.366 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -3.050 -0.370 -0.203 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.511 -0.392 -1.871 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -5.357 0.368 0.351 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -3.870 0.594 -3.631 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -7.173 1.903 -0.233 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -5.688 2.138 -4.219 1.00 0.78 H new ATOM 0 HH TYR A 12 -7.479 3.233 -3.534 1.00 0.52 H new ATOM 181 N VAL A 13 -2.124 -3.801 -1.768 1.00 0.18 N ATOM 182 CA VAL A 13 -1.081 -4.753 -1.418 1.00 0.20 C ATOM 183 C VAL A 13 0.258 -4.357 -2.030 1.00 0.19 C ATOM 184 O VAL A 13 0.378 -4.236 -3.248 1.00 0.29 O ATOM 185 CB VAL A 13 -1.435 -6.177 -1.902 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.466 -7.201 -1.326 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.871 -6.535 -1.553 1.00 0.43 C ATOM 0 H VAL A 13 -2.454 -3.869 -2.731 1.00 0.18 H new ATOM 0 HA VAL A 13 -1.004 -4.744 -0.331 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.342 -6.193 -2.988 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.735 -8.196 -1.680 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.548 -6.963 -1.647 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.517 -7.178 -0.237 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.091 -7.542 -1.906 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -3.004 -6.492 -0.472 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.549 -5.827 -2.030 1.00 0.43 H new ATOM 197 N CYS A 14 1.257 -4.146 -1.186 1.00 0.16 N ATOM 198 CA CYS A 14 2.616 -3.957 -1.668 1.00 0.22 C ATOM 199 C CYS A 14 3.184 -5.302 -2.097 1.00 0.23 C ATOM 200 O CYS A 14 3.306 -6.215 -1.277 1.00 0.21 O ATOM 201 CB CYS A 14 3.506 -3.332 -0.589 1.00 0.26 C ATOM 202 SG CYS A 14 5.257 -3.215 -1.047 1.00 0.59 S ATOM 0 H CYS A 14 1.154 -4.102 -0.172 1.00 0.16 H new ATOM 0 HA CYS A 14 2.594 -3.274 -2.517 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.134 -2.333 -0.361 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.419 -3.921 0.324 1.00 0.26 H new ATOM 0 HG CYS A 14 5.994 -3.590 -0.044 1.00 0.59 H new ATOM 207 N PRO A 15 3.552 -5.443 -3.377 1.00 0.33 N ATOM 208 CA PRO A 15 4.017 -6.719 -3.931 1.00 0.42 C ATOM 209 C PRO A 15 5.353 -7.169 -3.346 1.00 0.45 C ATOM 210 O PRO A 15 5.753 -8.321 -3.506 1.00 0.57 O ATOM 211 CB PRO A 15 4.159 -6.429 -5.429 1.00 0.53 C ATOM 212 CG PRO A 15 4.349 -4.954 -5.517 1.00 0.61 C ATOM 213 CD PRO A 15 3.547 -4.369 -4.390 1.00 0.41 C ATOM 0 HA PRO A 15 3.326 -7.530 -3.701 1.00 0.42 H new ATOM 0 HB2 PRO A 15 5.008 -6.963 -5.856 1.00 0.53 H new ATOM 0 HB3 PRO A 15 3.273 -6.747 -5.979 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.402 -4.690 -5.425 1.00 0.61 H new ATOM 0 HG3 PRO A 15 4.007 -4.573 -6.479 1.00 0.61 H new ATOM 0 HD2 PRO A 15 3.998 -3.453 -4.008 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.534 -4.118 -4.705 1.00 0.41 H new ATOM 221 N ASN A 16 6.047 -6.253 -2.683 1.00 0.42 N ATOM 222 CA ASN A 16 7.347 -6.561 -2.100 1.00 0.51 C ATOM 223 C ASN A 16 7.218 -7.047 -0.656 1.00 0.41 C ATOM 224 O ASN A 16 7.989 -7.898 -0.208 1.00 0.56 O ATOM 225 CB ASN A 16 8.257 -5.330 -2.153 1.00 0.66 C ATOM 226 CG ASN A 16 9.686 -5.629 -1.730 1.00 0.85 C ATOM 227 OD1 ASN A 16 10.169 -6.824 -2.041 1.00 1.24 O flip ATOM 228 ND2 ASN A 16 10.362 -4.784 -1.148 1.00 1.05 N flip ATOM 0 H ASN A 16 5.733 -5.294 -2.536 1.00 0.42 H new ATOM 0 HA ASN A 16 7.788 -7.366 -2.688 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.260 -4.931 -3.167 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.847 -4.554 -1.506 1.00 0.66 H new ATOM 0 HD21 ASN A 16 9.959 -3.874 -0.924 1.00 1.05 H new ATOM 0 HD22 ASN A 16 11.326 -4.992 -0.889 1.00 1.05 H new ATOM 235 N CYS A 17 6.241 -6.517 0.071 1.00 0.26 N ATOM 236 CA CYS A 17 6.160 -6.764 1.509 1.00 0.29 C ATOM 237 C CYS A 17 4.929 -7.580 1.902 1.00 0.24 C ATOM 238 O CYS A 17 4.877 -8.152 2.993 1.00 0.36 O ATOM 239 CB CYS A 17 6.136 -5.435 2.265 1.00 0.45 C ATOM 240 SG CYS A 17 7.431 -4.278 1.776 1.00 0.78 S ATOM 0 H CYS A 17 5.502 -5.921 -0.303 1.00 0.26 H new ATOM 0 HA CYS A 17 7.042 -7.345 1.777 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.166 -4.962 2.113 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.229 -5.636 3.332 1.00 0.45 H new ATOM 0 HG CYS A 17 7.601 -3.395 2.715 1.00 0.78 H new ATOM 245 N GLY A 18 3.939 -7.625 1.020 1.00 0.18 N ATOM 246 CA GLY A 18 2.666 -8.228 1.374 1.00 0.22 C ATOM 247 C GLY A 18 1.887 -7.334 2.314 1.00 0.20 C ATOM 248 O GLY A 18 0.922 -7.758 2.948 1.00 0.30 O ATOM 0 H GLY A 18 3.993 -7.257 0.070 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.082 -8.410 0.472 1.00 0.22 H new ATOM 0 HA3 GLY A 18 2.836 -9.196 1.844 1.00 0.22 H new ATOM 252 N LYS A 19 2.321 -6.083 2.390 1.00 0.14 N ATOM 253 CA LYS A 19 1.740 -5.106 3.293 1.00 0.16 C ATOM 254 C LYS A 19 0.449 -4.557 2.697 1.00 0.16 C ATOM 255 O LYS A 19 0.442 -4.096 1.554 1.00 0.21 O ATOM 256 CB LYS A 19 2.740 -3.968 3.523 1.00 0.22 C ATOM 257 CG LYS A 19 2.493 -3.169 4.790 1.00 0.31 C ATOM 258 CD LYS A 19 2.896 -3.956 6.022 1.00 0.47 C ATOM 259 CE LYS A 19 2.577 -3.196 7.296 1.00 0.68 C ATOM 260 NZ LYS A 19 2.881 -3.993 8.512 1.00 1.61 N ATOM 0 H LYS A 19 3.088 -5.719 1.825 1.00 0.14 H new ATOM 0 HA LYS A 19 1.512 -5.581 4.247 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.746 -4.386 3.561 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.707 -3.292 2.668 1.00 0.22 H new ATOM 0 HG2 LYS A 19 3.056 -2.237 4.751 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.438 -2.902 4.855 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.377 -4.914 6.029 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.964 -4.172 5.984 1.00 0.47 H new ATOM 0 HE2 LYS A 19 3.150 -2.269 7.318 1.00 0.68 H new ATOM 0 HE3 LYS A 19 1.523 -2.919 7.298 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 2.648 -3.436 9.359 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 2.316 -4.866 8.505 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 3.892 -4.236 8.524 1.00 1.61 H new ATOM 274 N ILE A 20 -0.637 -4.623 3.456 1.00 0.16 N ATOM 275 CA ILE A 20 -1.925 -4.161 2.965 1.00 0.19 C ATOM 276 C ILE A 20 -2.334 -2.840 3.613 1.00 0.15 C ATOM 277 O ILE A 20 -2.304 -2.689 4.837 1.00 0.17 O ATOM 278 CB ILE A 20 -3.035 -5.215 3.171 1.00 0.29 C ATOM 279 CG1 ILE A 20 -3.193 -5.563 4.651 1.00 1.32 C ATOM 280 CG2 ILE A 20 -2.726 -6.465 2.360 1.00 1.42 C ATOM 281 CD1 ILE A 20 -4.336 -6.515 4.926 1.00 1.77 C ATOM 0 H ILE A 20 -0.651 -4.990 4.408 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.805 -3.999 1.894 1.00 0.19 H new ATOM 0 HB ILE A 20 -3.978 -4.793 2.823 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -2.266 -6.006 5.013 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -3.350 -4.645 5.218 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -3.515 -7.202 2.512 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -2.669 -6.208 1.302 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -1.772 -6.882 2.684 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -4.390 -6.719 5.995 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -5.272 -6.065 4.594 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.170 -7.448 4.387 1.00 1.77 H new ATOM 293 N PHE A 21 -2.690 -1.882 2.777 1.00 0.15 N ATOM 294 CA PHE A 21 -3.081 -0.561 3.220 1.00 0.12 C ATOM 295 C PHE A 21 -4.521 -0.308 2.825 1.00 0.13 C ATOM 296 O PHE A 21 -5.004 -0.869 1.843 1.00 0.19 O ATOM 297 CB PHE A 21 -2.165 0.502 2.615 1.00 0.18 C ATOM 298 CG PHE A 21 -0.769 0.476 3.173 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.187 -0.374 2.641 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.412 1.302 4.225 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.470 -0.402 3.148 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.869 1.278 4.734 1.00 0.50 C ATOM 303 CZ PHE A 21 1.807 0.433 4.210 1.00 0.37 C ATOM 0 H PHE A 21 -2.715 -2.002 1.764 1.00 0.15 H new ATOM 0 HA PHE A 21 -2.990 -0.505 4.305 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.119 0.360 1.535 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.599 1.487 2.789 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -0.075 -1.023 1.819 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.144 1.972 4.651 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.208 -1.067 2.724 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.133 1.931 5.552 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.807 0.413 4.619 1.00 0.37 H new ATOM 313 N ARG A 22 -5.210 0.500 3.600 1.00 0.13 N ATOM 314 CA ARG A 22 -6.591 0.817 3.306 1.00 0.17 C ATOM 315 C ARG A 22 -6.699 2.166 2.598 1.00 0.14 C ATOM 316 O ARG A 22 -7.681 2.443 1.911 1.00 0.24 O ATOM 317 CB ARG A 22 -7.411 0.820 4.589 1.00 0.27 C ATOM 318 CG ARG A 22 -8.894 0.918 4.332 1.00 0.39 C ATOM 319 CD ARG A 22 -9.694 0.837 5.619 1.00 0.57 C ATOM 320 NE ARG A 22 -9.580 -0.478 6.246 1.00 1.38 N ATOM 321 CZ ARG A 22 -10.517 -1.031 7.014 1.00 1.88 C ATOM 322 NH1 ARG A 22 -11.647 -0.383 7.267 1.00 1.79 N ATOM 323 NH2 ARG A 22 -10.321 -2.238 7.526 1.00 2.85 N ATOM 0 H ARG A 22 -4.838 0.949 4.437 1.00 0.13 H new ATOM 0 HA ARG A 22 -6.987 0.052 2.638 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -7.203 -0.091 5.150 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -7.098 1.657 5.213 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.114 1.858 3.825 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.201 0.115 3.662 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.345 1.602 6.313 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -10.742 1.050 5.410 1.00 0.57 H new ATOM 0 HE ARG A 22 -8.724 -1.009 6.084 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -11.802 0.545 6.872 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -12.360 -0.813 7.856 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -9.455 -2.740 7.331 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -11.036 -2.665 8.115 1.00 2.85 H new ATOM 337 N TRP A 23 -5.681 2.998 2.765 1.00 0.13 N ATOM 338 CA TRP A 23 -5.662 4.318 2.145 1.00 0.14 C ATOM 339 C TRP A 23 -4.613 4.372 1.043 1.00 0.12 C ATOM 340 O TRP A 23 -3.562 3.739 1.138 1.00 0.15 O ATOM 341 CB TRP A 23 -5.369 5.391 3.194 1.00 0.20 C ATOM 342 CG TRP A 23 -6.264 5.307 4.389 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.938 4.812 5.617 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.633 5.719 4.470 1.00 0.35 C ATOM 345 NE1 TRP A 23 -7.020 4.890 6.458 1.00 0.38 N ATOM 346 CE2 TRP A 23 -8.072 5.444 5.778 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.532 6.295 3.565 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.369 5.725 6.201 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.817 6.572 3.990 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.223 6.288 5.297 1.00 0.59 C ATOM 0 H TRP A 23 -4.856 2.783 3.325 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.642 4.508 1.707 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.332 5.300 3.518 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.475 6.375 2.737 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.970 4.417 5.888 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -7.038 4.585 7.431 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.227 6.519 2.553 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.688 5.505 7.209 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.520 7.016 3.300 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.234 6.519 5.598 1.00 0.59 H new ATOM 361 N ARG A 24 -4.916 5.119 -0.008 1.00 0.16 N ATOM 362 CA ARG A 24 -4.025 5.241 -1.155 1.00 0.20 C ATOM 363 C ARG A 24 -2.798 6.094 -0.825 1.00 0.16 C ATOM 364 O ARG A 24 -1.693 5.796 -1.278 1.00 0.18 O ATOM 365 CB ARG A 24 -4.780 5.839 -2.346 1.00 0.33 C ATOM 366 CG ARG A 24 -3.962 5.907 -3.629 1.00 0.99 C ATOM 367 CD ARG A 24 -3.595 4.520 -4.133 1.00 1.17 C ATOM 368 NE ARG A 24 -2.846 4.565 -5.388 1.00 1.84 N ATOM 369 CZ ARG A 24 -2.684 3.518 -6.198 1.00 2.36 C ATOM 370 NH1 ARG A 24 -3.229 2.347 -5.893 1.00 2.35 N ATOM 371 NH2 ARG A 24 -1.975 3.641 -7.315 1.00 3.34 N ATOM 0 H ARG A 24 -5.780 5.655 -0.091 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.675 4.242 -1.415 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.676 5.246 -2.530 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -5.111 6.844 -2.085 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -4.529 6.435 -4.395 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -3.053 6.483 -3.452 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -3.001 4.006 -3.377 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -4.504 3.936 -4.276 1.00 1.17 H new ATOM 0 HE ARG A 24 -2.421 5.451 -5.661 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -3.774 2.246 -5.037 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -3.103 1.548 -6.515 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -1.553 4.538 -7.555 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -1.853 2.838 -7.933 1.00 3.34 H new ATOM 385 N VAL A 25 -2.992 7.136 -0.018 1.00 0.17 N ATOM 386 CA VAL A 25 -1.930 8.106 0.251 1.00 0.20 C ATOM 387 C VAL A 25 -0.755 7.472 0.992 1.00 0.17 C ATOM 388 O VAL A 25 0.399 7.622 0.590 1.00 0.20 O ATOM 389 CB VAL A 25 -2.446 9.329 1.045 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.350 10.187 0.176 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.180 8.904 2.310 1.00 0.47 C ATOM 0 H VAL A 25 -3.872 7.330 0.460 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.583 8.450 -0.724 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.579 9.918 1.342 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.703 11.042 0.752 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.793 10.539 -0.692 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.203 9.596 -0.156 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.529 9.789 2.843 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -4.034 8.281 2.043 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.504 8.338 2.950 1.00 0.47 H new ATOM 401 N ASN A 26 -1.049 6.749 2.061 1.00 0.13 N ATOM 402 CA ASN A 26 -0.011 6.106 2.854 1.00 0.14 C ATOM 403 C ASN A 26 0.602 4.933 2.092 1.00 0.11 C ATOM 404 O ASN A 26 1.746 4.551 2.332 1.00 0.14 O ATOM 405 CB ASN A 26 -0.536 5.695 4.245 1.00 0.18 C ATOM 406 CG ASN A 26 -1.816 4.874 4.237 1.00 0.26 C ATOM 407 OD1 ASN A 26 -1.917 3.902 3.353 1.00 0.73 O flip ATOM 408 ND2 ASN A 26 -2.698 5.091 5.065 1.00 0.24 N flip ATOM 0 H ASN A 26 -1.998 6.592 2.400 1.00 0.13 H new ATOM 0 HA ASN A 26 0.785 6.830 3.027 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.240 5.124 4.754 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.705 6.597 4.833 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -2.591 5.851 5.737 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -3.537 4.511 5.080 1.00 0.24 H new ATOM 415 N PHE A 27 -0.175 4.369 1.173 1.00 0.11 N ATOM 416 CA PHE A 27 0.285 3.261 0.341 1.00 0.10 C ATOM 417 C PHE A 27 1.387 3.728 -0.602 1.00 0.10 C ATOM 418 O PHE A 27 2.453 3.117 -0.678 1.00 0.12 O ATOM 419 CB PHE A 27 -0.877 2.685 -0.465 1.00 0.12 C ATOM 420 CG PHE A 27 -0.472 1.533 -1.332 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.101 0.321 -0.776 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.476 1.663 -2.709 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.258 -0.740 -1.580 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.114 0.609 -3.518 1.00 0.60 C ATOM 425 CZ PHE A 27 0.304 -0.600 -2.920 1.00 0.20 C ATOM 0 H PHE A 27 -1.133 4.663 0.984 1.00 0.11 H new ATOM 0 HA PHE A 27 0.684 2.484 0.993 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.661 2.360 0.219 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.304 3.470 -1.089 1.00 0.12 H new ATOM 0 HD1 PHE A 27 -0.093 0.205 0.298 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.767 2.603 -3.155 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.504 -1.691 -1.132 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.149 0.706 -4.593 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.660 -1.412 -3.536 1.00 0.20 H new ATOM 435 N ILE A 28 1.129 4.826 -1.303 1.00 0.10 N ATOM 436 CA ILE A 28 2.102 5.390 -2.230 1.00 0.13 C ATOM 437 C ILE A 28 3.363 5.816 -1.481 1.00 0.15 C ATOM 438 O ILE A 28 4.471 5.730 -2.009 1.00 0.20 O ATOM 439 CB ILE A 28 1.510 6.592 -3.003 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.291 6.148 -3.818 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.553 7.227 -3.915 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.586 5.042 -4.812 1.00 0.22 C ATOM 0 H ILE A 28 0.252 5.344 -1.247 1.00 0.10 H new ATOM 0 HA ILE A 28 2.361 4.617 -2.954 1.00 0.13 H new ATOM 0 HB ILE A 28 1.197 7.342 -2.276 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.488 5.810 -3.134 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.108 7.009 -4.355 1.00 0.18 H new ATOM 0 HG21 ILE A 28 2.108 8.069 -4.445 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.394 7.578 -3.317 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.904 6.489 -4.636 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.326 4.783 -5.350 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.341 5.382 -5.521 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.955 4.165 -4.281 1.00 0.22 H new ATOM 454 N ARG A 29 3.177 6.258 -0.242 1.00 0.14 N ATOM 455 CA ARG A 29 4.290 6.609 0.636 1.00 0.18 C ATOM 456 C ARG A 29 5.196 5.398 0.866 1.00 0.15 C ATOM 457 O ARG A 29 6.418 5.481 0.719 1.00 0.19 O ATOM 458 CB ARG A 29 3.742 7.113 1.974 1.00 0.23 C ATOM 459 CG ARG A 29 4.815 7.527 2.967 1.00 0.35 C ATOM 460 CD ARG A 29 4.202 8.073 4.246 1.00 1.04 C ATOM 461 NE ARG A 29 5.205 8.314 5.283 1.00 1.81 N ATOM 462 CZ ARG A 29 5.074 9.223 6.252 1.00 2.64 C ATOM 463 NH1 ARG A 29 4.008 10.012 6.290 1.00 2.92 N ATOM 464 NH2 ARG A 29 6.016 9.344 7.176 1.00 3.61 N ATOM 0 H ARG A 29 2.257 6.383 0.181 1.00 0.14 H new ATOM 0 HA ARG A 29 4.880 7.394 0.163 1.00 0.18 H new ATOM 0 HB2 ARG A 29 3.086 7.963 1.789 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.130 6.330 2.422 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.447 6.670 3.201 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.457 8.284 2.517 1.00 0.35 H new ATOM 0 HD2 ARG A 29 3.678 9.003 4.027 1.00 1.04 H new ATOM 0 HD3 ARG A 29 3.458 7.369 4.619 1.00 1.04 H new ATOM 0 HE ARG A 29 6.057 7.753 5.265 1.00 1.81 H new ATOM 0 HH11 ARG A 29 3.284 9.926 5.577 1.00 2.92 H new ATOM 0 HH12 ARG A 29 3.913 10.705 7.032 1.00 2.92 H new ATOM 0 HH21 ARG A 29 6.840 8.743 7.146 1.00 3.61 H new ATOM 0 HH22 ARG A 29 5.917 10.038 7.917 1.00 3.61 H new ATOM 478 N HIS A 30 4.576 4.273 1.199 1.00 0.13 N ATOM 479 CA HIS A 30 5.292 3.026 1.460 1.00 0.15 C ATOM 480 C HIS A 30 5.992 2.525 0.195 1.00 0.19 C ATOM 481 O HIS A 30 7.107 2.009 0.251 1.00 0.29 O ATOM 482 CB HIS A 30 4.299 1.985 1.999 1.00 0.21 C ATOM 483 CG HIS A 30 4.831 0.585 2.143 1.00 0.25 C ATOM 484 ND1 HIS A 30 5.895 0.231 2.941 1.00 0.31 N ATOM 485 CD2 HIS A 30 4.379 -0.567 1.588 1.00 0.33 C ATOM 486 CE1 HIS A 30 6.050 -1.101 2.846 1.00 0.41 C ATOM 487 NE2 HIS A 30 5.153 -1.631 2.035 1.00 0.43 N ATOM 0 H HIS A 30 3.564 4.197 1.296 1.00 0.13 H new ATOM 0 HA HIS A 30 6.067 3.199 2.207 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.944 2.320 2.973 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.434 1.958 1.336 1.00 0.21 H new ATOM 0 HD2 HIS A 30 3.546 -0.645 0.905 1.00 0.33 H new ATOM 0 HE1 HIS A 30 6.810 -1.665 3.366 1.00 0.41 H new ATOM 0 HE2 HIS A 30 5.050 -2.615 1.788 1.00 0.43 H new ATOM 495 N LEU A 31 5.334 2.702 -0.942 1.00 0.18 N ATOM 496 CA LEU A 31 5.879 2.268 -2.225 1.00 0.27 C ATOM 497 C LEU A 31 6.949 3.228 -2.733 1.00 0.33 C ATOM 498 O LEU A 31 7.804 2.844 -3.531 1.00 0.43 O ATOM 499 CB LEU A 31 4.762 2.122 -3.262 1.00 0.31 C ATOM 500 CG LEU A 31 4.082 0.746 -3.312 1.00 0.35 C ATOM 501 CD1 LEU A 31 5.043 -0.308 -3.835 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.564 0.344 -1.942 1.00 0.28 C ATOM 0 H LEU A 31 4.417 3.145 -1.004 1.00 0.18 H new ATOM 0 HA LEU A 31 6.348 1.296 -2.071 1.00 0.27 H new ATOM 0 HB2 LEU A 31 4.002 2.876 -3.060 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.174 2.340 -4.247 1.00 0.31 H new ATOM 0 HG LEU A 31 3.234 0.818 -3.993 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.542 -1.276 -3.863 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.367 -0.038 -4.840 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.911 -0.367 -3.178 1.00 0.49 H new ATOM 0 HD21 LEU A 31 3.087 -0.634 -2.006 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.395 0.297 -1.238 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.838 1.080 -1.597 1.00 0.28 H new