USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 202 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 26 ASN : amide:sc= -4.09! C(o=-5.1!,f=-9.5!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= -0.983 USER MOD Single : A 15 ASN : amide:sc= -1.73 K(o=-1.7,f=-2.6!) USER MOD Single : A 16 LYS NZ :NH3+ -114:sc= -0.462 (180deg=-1.13) USER MOD Single : A 17 THR OG1 : rot 155:sc= -0.754 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 40:sc= 0.234 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N ILE A 11 6.048 -0.605 -1.612 1.00 0.00 N ATOM 111 CA ILE A 11 6.633 -0.387 -0.295 1.00 0.00 C ATOM 112 C ILE A 11 5.885 0.704 0.465 1.00 0.00 C ATOM 113 O ILE A 11 6.300 1.116 1.548 1.00 0.00 O ATOM 114 CB ILE A 11 8.119 0.001 -0.396 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.839 -0.907 -1.396 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.782 -0.077 0.971 1.00 0.00 C ATOM 117 CD1 ILE A 11 10.002 -0.236 -2.093 1.00 0.00 C ATOM 0 HA ILE A 11 6.548 -1.329 0.247 1.00 0.00 H new ATOM 0 HB ILE A 11 8.187 1.029 -0.752 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.201 -1.793 -0.875 1.00 0.00 H new ATOM 0 HG13 ILE A 11 8.124 -1.247 -2.145 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.832 0.200 0.882 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.283 0.607 1.657 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.707 -1.095 1.354 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.465 -0.938 -2.787 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.644 0.634 -2.643 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.737 0.080 -1.352 1.00 0.00 H new ATOM 129 N TRP A 12 4.781 1.168 -0.111 1.00 0.00 N ATOM 130 CA TRP A 12 3.973 2.210 0.513 1.00 0.00 C ATOM 131 C TRP A 12 3.057 1.622 1.579 1.00 0.00 C ATOM 132 O TRP A 12 2.821 0.415 1.613 1.00 0.00 O ATOM 133 CB TRP A 12 3.145 2.943 -0.543 1.00 0.00 C ATOM 134 CG TRP A 12 3.975 3.756 -1.490 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.773 3.285 -2.492 1.00 0.00 C ATOM 136 CD2 TRP A 12 4.089 5.183 -1.520 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.377 4.333 -3.145 1.00 0.00 N ATOM 138 CE2 TRP A 12 4.973 5.508 -2.568 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.529 6.218 -0.766 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.308 6.823 -2.877 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.863 7.522 -1.074 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.745 7.816 -2.123 1.00 0.00 C ATOM 0 H TRP A 12 4.425 0.839 -1.009 1.00 0.00 H new ATOM 0 HA TRP A 12 4.647 2.920 0.992 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.567 2.214 -1.111 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.430 3.597 -0.044 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.910 2.242 -2.736 1.00 0.00 H new ATOM 0 HE1 TRP A 12 6.021 4.249 -3.931 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.847 6.002 0.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.989 7.052 -3.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.437 8.329 -0.497 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.985 8.846 -2.340 1.00 0.00 H new ATOM 153 N VAL A 13 2.539 2.485 2.450 1.00 0.00 N ATOM 154 CA VAL A 13 1.646 2.050 3.517 1.00 0.00 C ATOM 155 C VAL A 13 0.223 2.541 3.276 1.00 0.00 C ATOM 156 O VAL A 13 0.014 3.644 2.771 1.00 0.00 O ATOM 157 CB VAL A 13 2.126 2.555 4.891 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.305 1.928 6.007 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.607 2.264 5.077 1.00 0.00 C ATOM 0 H VAL A 13 2.723 3.488 2.437 1.00 0.00 H new ATOM 0 HA VAL A 13 1.657 0.960 3.515 1.00 0.00 H new ATOM 0 HB VAL A 13 1.984 3.635 4.932 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.659 2.297 6.970 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.256 2.194 5.880 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.412 0.844 5.972 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.929 2.627 6.053 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.777 1.189 5.016 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.177 2.767 4.296 1.00 0.00 H new ATOM 169 N GLU A 14 -0.752 1.714 3.640 1.00 0.00 N ATOM 170 CA GLU A 14 -2.156 2.065 3.462 1.00 0.00 C ATOM 171 C GLU A 14 -2.685 2.825 4.676 1.00 0.00 C ATOM 172 O GLU A 14 -2.675 2.313 5.794 1.00 0.00 O ATOM 173 CB GLU A 14 -2.994 0.806 3.231 1.00 0.00 C ATOM 174 CG GLU A 14 -4.364 1.087 2.638 1.00 0.00 C ATOM 175 CD GLU A 14 -4.987 -0.140 2.001 1.00 0.00 C ATOM 176 OE1 GLU A 14 -4.693 -0.410 0.818 1.00 0.00 O ATOM 177 OE2 GLU A 14 -5.769 -0.832 2.687 1.00 0.00 O ATOM 0 H GLU A 14 -0.596 0.797 4.059 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.234 2.711 2.587 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.450 0.135 2.566 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.118 0.283 4.179 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.025 1.461 3.420 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.277 1.876 1.890 1.00 0.00 H new ATOM 184 N ASN A 15 -3.146 4.050 4.445 1.00 0.00 N ATOM 185 CA ASN A 15 -3.677 4.881 5.518 1.00 0.00 C ATOM 186 C ASN A 15 -4.921 5.636 5.056 1.00 0.00 C ATOM 187 O ASN A 15 -5.323 5.542 3.897 1.00 0.00 O ATOM 188 CB ASN A 15 -2.616 5.873 5.997 1.00 0.00 C ATOM 189 CG ASN A 15 -1.292 5.199 6.303 1.00 0.00 C ATOM 190 OD1 ASN A 15 -1.256 4.063 6.778 1.00 0.00 O ATOM 191 ND2 ASN A 15 -0.196 5.897 6.032 1.00 0.00 N ATOM 0 H ASN A 15 -3.162 4.489 3.524 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.954 4.228 6.345 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.465 6.636 5.233 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.976 6.383 6.890 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.723 5.495 6.217 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.273 6.835 5.639 1.00 0.00 H new ATOM 198 N LYS A 16 -5.525 6.385 5.972 1.00 0.00 N ATOM 199 CA LYS A 16 -6.723 7.158 5.662 1.00 0.00 C ATOM 200 C LYS A 16 -6.700 8.506 6.373 1.00 0.00 C ATOM 201 O LYS A 16 -6.630 8.571 7.601 1.00 0.00 O ATOM 202 CB LYS A 16 -7.976 6.378 6.063 1.00 0.00 C ATOM 203 CG LYS A 16 -9.271 7.121 5.780 1.00 0.00 C ATOM 204 CD LYS A 16 -9.823 6.775 4.406 1.00 0.00 C ATOM 205 CE LYS A 16 -10.762 5.581 4.468 1.00 0.00 C ATOM 206 NZ LYS A 16 -11.800 5.637 3.401 1.00 0.00 N ATOM 0 H LYS A 16 -5.205 6.474 6.936 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.742 7.336 4.587 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.988 5.427 5.530 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.925 6.146 7.127 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.009 6.872 6.543 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.097 8.195 5.843 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.353 7.636 3.998 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.999 6.557 3.726 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.187 4.661 4.367 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.246 5.549 5.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.737 5.761 3.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.603 6.437 2.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.785 4.752 2.856 1.00 0.00 H new ATOM 220 N THR A 17 -6.760 9.583 5.595 1.00 0.00 N ATOM 221 CA THR A 17 -6.746 10.930 6.151 1.00 0.00 C ATOM 222 C THR A 17 -7.808 11.089 7.233 1.00 0.00 C ATOM 223 O THR A 17 -8.811 10.375 7.261 1.00 0.00 O ATOM 224 CB THR A 17 -6.980 11.990 5.059 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.307 11.869 4.534 1.00 0.00 O ATOM 226 CG2 THR A 17 -5.968 11.840 3.932 1.00 0.00 C ATOM 0 H THR A 17 -6.819 9.548 4.577 1.00 0.00 H new ATOM 0 HA THR A 17 -5.759 11.081 6.589 1.00 0.00 H new ATOM 0 HB THR A 17 -6.856 12.975 5.509 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.593 12.731 4.166 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.154 12.600 3.173 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.960 11.962 4.329 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.064 10.850 3.486 1.00 0.00 H new ATOM 234 N PRO A 18 -7.586 12.046 8.145 1.00 0.00 N ATOM 235 CA PRO A 18 -8.514 12.322 9.246 1.00 0.00 C ATOM 236 C PRO A 18 -9.816 12.949 8.762 1.00 0.00 C ATOM 237 O PRO A 18 -10.625 13.421 9.563 1.00 0.00 O ATOM 238 CB PRO A 18 -7.739 13.309 10.124 1.00 0.00 C ATOM 239 CG PRO A 18 -6.783 13.972 9.195 1.00 0.00 C ATOM 240 CD PRO A 18 -6.411 12.934 8.172 1.00 0.00 C ATOM 0 HA PRO A 18 -8.813 11.412 9.766 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.407 14.034 10.589 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.216 12.795 10.930 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.239 14.841 8.721 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.902 14.326 9.730 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.223 13.381 7.196 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.507 12.396 8.456 1.00 0.00 H new ATOM 248 N ASP A 19 -10.016 12.950 7.449 1.00 0.00 N ATOM 249 CA ASP A 19 -11.223 13.516 6.858 1.00 0.00 C ATOM 250 C ASP A 19 -12.063 12.432 6.191 1.00 0.00 C ATOM 251 O ASP A 19 -13.286 12.543 6.110 1.00 0.00 O ATOM 252 CB ASP A 19 -10.858 14.596 5.838 1.00 0.00 C ATOM 253 CG ASP A 19 -10.002 15.695 6.438 1.00 0.00 C ATOM 254 OD1 ASP A 19 -10.464 16.351 7.395 1.00 0.00 O ATOM 255 OD2 ASP A 19 -8.871 15.898 5.950 1.00 0.00 O ATOM 0 H ASP A 19 -9.357 12.565 6.773 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.812 13.965 7.657 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.325 14.139 5.004 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.771 15.032 5.432 1.00 0.00 H new ATOM 260 N GLY A 20 -11.398 11.383 5.717 1.00 0.00 N ATOM 261 CA GLY A 20 -12.100 10.294 5.062 1.00 0.00 C ATOM 262 C GLY A 20 -11.585 10.032 3.661 1.00 0.00 C ATOM 263 O GLY A 20 -12.367 9.855 2.726 1.00 0.00 O ATOM 0 H GLY A 20 -10.386 11.268 5.775 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.997 9.388 5.659 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.164 10.527 5.017 1.00 0.00 H new ATOM 267 N LYS A 21 -10.264 10.008 3.512 1.00 0.00 N ATOM 268 CA LYS A 21 -9.645 9.766 2.215 1.00 0.00 C ATOM 269 C LYS A 21 -8.445 8.833 2.351 1.00 0.00 C ATOM 270 O LYS A 21 -7.462 9.163 3.014 1.00 0.00 O ATOM 271 CB LYS A 21 -9.207 11.088 1.581 1.00 0.00 C ATOM 272 CG LYS A 21 -10.362 11.928 1.064 1.00 0.00 C ATOM 273 CD LYS A 21 -10.824 12.940 2.099 1.00 0.00 C ATOM 274 CE LYS A 21 -10.092 14.265 1.948 1.00 0.00 C ATOM 275 NZ LYS A 21 -10.815 15.198 1.041 1.00 0.00 N ATOM 0 H LYS A 21 -9.602 10.153 4.274 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.384 9.289 1.571 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.649 11.667 2.317 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.525 10.878 0.757 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.057 12.448 0.156 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.194 11.277 0.794 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.897 13.102 1.997 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.655 12.542 3.100 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.975 14.729 2.927 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.090 14.084 1.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.284 16.089 0.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.905 14.767 0.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.762 15.391 1.425 1.00 0.00 H new ATOM 289 N VAL A 22 -8.533 7.669 1.717 1.00 0.00 N ATOM 290 CA VAL A 22 -7.454 6.689 1.764 1.00 0.00 C ATOM 291 C VAL A 22 -6.264 7.140 0.923 1.00 0.00 C ATOM 292 O VAL A 22 -6.417 7.487 -0.248 1.00 0.00 O ATOM 293 CB VAL A 22 -7.926 5.309 1.269 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.740 4.469 0.820 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.715 4.596 2.356 1.00 0.00 C ATOM 0 H VAL A 22 -9.340 7.381 1.164 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.147 6.606 2.807 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.583 5.454 0.411 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.093 3.498 0.474 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.221 4.977 0.008 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.056 4.329 1.657 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.041 3.623 1.990 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.084 4.461 3.234 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.586 5.193 2.624 1.00 0.00 H new ATOM 305 N TYR A 23 -5.082 7.131 1.527 1.00 0.00 N ATOM 306 CA TYR A 23 -3.866 7.541 0.833 1.00 0.00 C ATOM 307 C TYR A 23 -2.738 6.543 1.077 1.00 0.00 C ATOM 308 O TYR A 23 -2.904 5.567 1.810 1.00 0.00 O ATOM 309 CB TYR A 23 -3.438 8.935 1.294 1.00 0.00 C ATOM 310 CG TYR A 23 -3.022 8.992 2.746 1.00 0.00 C ATOM 311 CD1 TYR A 23 -3.947 8.796 3.763 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.702 9.242 3.101 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.572 8.847 5.091 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.317 9.295 4.427 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.256 9.098 5.418 1.00 0.00 C ATOM 316 OH TYR A 23 -1.878 9.150 6.740 1.00 0.00 O ATOM 0 H TYR A 23 -4.939 6.845 2.495 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.078 7.568 -0.236 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.609 9.275 0.674 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.262 9.630 1.133 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.979 8.600 3.511 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.965 9.398 2.327 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.305 8.691 5.869 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.287 9.490 4.686 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.917 9.335 6.799 1.00 0.00 H new ATOM 326 N TYR A 24 -1.591 6.795 0.457 1.00 0.00 N ATOM 327 CA TYR A 24 -0.435 5.919 0.604 1.00 0.00 C ATOM 328 C TYR A 24 0.782 6.700 1.090 1.00 0.00 C ATOM 329 O TYR A 24 1.045 7.813 0.631 1.00 0.00 O ATOM 330 CB TYR A 24 -0.116 5.234 -0.727 1.00 0.00 C ATOM 331 CG TYR A 24 -1.195 4.281 -1.191 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.689 3.295 -0.346 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.720 4.369 -2.474 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.674 2.422 -0.766 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.707 3.501 -2.902 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.180 2.530 -2.045 1.00 0.00 C ATOM 337 OH TYR A 24 -4.162 1.663 -2.467 1.00 0.00 O ATOM 0 H TYR A 24 -1.437 7.599 -0.152 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.678 5.160 1.348 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.037 5.996 -1.491 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.822 4.688 -0.629 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.296 3.210 0.656 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.351 5.128 -3.148 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.046 1.660 -0.097 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.106 3.583 -3.902 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.409 1.874 -3.392 1.00 0.00 H new ATOM 347 N TYR A 25 1.522 6.110 2.023 1.00 0.00 N ATOM 348 CA TYR A 25 2.711 6.749 2.573 1.00 0.00 C ATOM 349 C TYR A 25 3.953 5.902 2.319 1.00 0.00 C ATOM 350 O TYR A 25 3.988 4.718 2.649 1.00 0.00 O ATOM 351 CB TYR A 25 2.538 6.984 4.075 1.00 0.00 C ATOM 352 CG TYR A 25 3.841 7.226 4.804 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.652 6.165 5.187 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.262 8.515 5.107 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.843 6.380 5.853 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.451 8.740 5.772 1.00 0.00 C ATOM 357 CZ TYR A 25 6.238 7.670 6.143 1.00 0.00 C ATOM 358 OH TYR A 25 7.425 7.889 6.805 1.00 0.00 O ATOM 0 H TYR A 25 1.319 5.190 2.414 1.00 0.00 H new ATOM 0 HA TYR A 25 2.841 7.709 2.073 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.882 7.841 4.227 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.040 6.120 4.515 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.346 5.154 4.960 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.649 9.355 4.817 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.461 5.544 6.145 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.763 9.748 6.000 1.00 0.00 H new ATOM 0 HH TYR A 25 7.557 8.852 6.931 1.00 0.00 H new ATOM 368 N ASN A 26 4.972 6.519 1.730 1.00 0.00 N ATOM 369 CA ASN A 26 6.218 5.823 1.431 1.00 0.00 C ATOM 370 C ASN A 26 7.152 5.835 2.637 1.00 0.00 C ATOM 371 O ASN A 26 7.385 6.881 3.244 1.00 0.00 O ATOM 372 CB ASN A 26 6.911 6.466 0.228 1.00 0.00 C ATOM 373 CG ASN A 26 7.720 5.468 -0.577 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.908 5.672 -0.825 1.00 0.00 O ATOM 375 ND2 ASN A 26 7.077 4.382 -0.988 1.00 0.00 N ATOM 0 H ASN A 26 4.959 7.500 1.450 1.00 0.00 H new ATOM 0 HA ASN A 26 5.977 4.787 1.192 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.161 6.925 -0.416 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.566 7.265 0.574 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.569 3.674 -1.533 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.091 4.255 -0.758 1.00 0.00 H new ATOM 382 N ALA A 27 7.684 4.666 2.979 1.00 0.00 N ATOM 383 CA ALA A 27 8.594 4.544 4.111 1.00 0.00 C ATOM 384 C ALA A 27 10.017 4.921 3.714 1.00 0.00 C ATOM 385 O ALA A 27 10.876 5.131 4.571 1.00 0.00 O ATOM 386 CB ALA A 27 8.557 3.128 4.668 1.00 0.00 C ATOM 0 H ALA A 27 7.501 3.791 2.489 1.00 0.00 H new ATOM 0 HA ALA A 27 8.265 5.236 4.886 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.241 3.051 5.513 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.545 2.893 4.998 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.858 2.424 3.892 1.00 0.00 H new ATOM 392 N ARG A 28 10.261 5.003 2.411 1.00 0.00 N ATOM 393 CA ARG A 28 11.582 5.352 1.900 1.00 0.00 C ATOM 394 C ARG A 28 11.699 6.858 1.682 1.00 0.00 C ATOM 395 O ARG A 28 12.710 7.470 2.028 1.00 0.00 O ATOM 396 CB ARG A 28 11.857 4.613 0.590 1.00 0.00 C ATOM 397 CG ARG A 28 13.226 4.913 -0.002 1.00 0.00 C ATOM 398 CD ARG A 28 13.191 6.151 -0.884 1.00 0.00 C ATOM 399 NE ARG A 28 14.424 6.309 -1.653 1.00 0.00 N ATOM 400 CZ ARG A 28 14.776 5.504 -2.650 1.00 0.00 C ATOM 401 NH1 ARG A 28 13.993 4.492 -2.998 1.00 0.00 N ATOM 402 NH2 ARG A 28 15.912 5.713 -3.302 1.00 0.00 N ATOM 0 H ARG A 28 9.561 4.833 1.689 1.00 0.00 H new ATOM 0 HA ARG A 28 12.323 5.051 2.641 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.772 3.540 0.763 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.090 4.880 -0.136 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.948 5.058 0.802 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.567 4.058 -0.586 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.344 6.086 -1.566 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.034 7.034 -0.264 1.00 0.00 H new ATOM 0 HE ARG A 28 15.048 7.079 -1.411 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.118 4.330 -2.500 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.266 3.876 -3.764 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.516 6.492 -3.038 1.00 0.00 H new ATOM 0 HH22 ARG A 28 16.182 5.095 -4.067 1.00 0.00 H new ATOM 416 N THR A 29 10.658 7.450 1.106 1.00 0.00 N ATOM 417 CA THR A 29 10.644 8.883 0.839 1.00 0.00 C ATOM 418 C THR A 29 9.929 9.643 1.951 1.00 0.00 C ATOM 419 O THR A 29 10.117 10.848 2.114 1.00 0.00 O ATOM 420 CB THR A 29 9.960 9.199 -0.504 1.00 0.00 C ATOM 421 OG1 THR A 29 8.544 9.034 -0.383 1.00 0.00 O ATOM 422 CG2 THR A 29 10.488 8.292 -1.606 1.00 0.00 C ATOM 0 H THR A 29 9.813 6.959 0.815 1.00 0.00 H new ATOM 0 HA THR A 29 11.684 9.205 0.793 1.00 0.00 H new ATOM 0 HB THR A 29 10.184 10.233 -0.766 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.116 9.238 -1.241 1.00 0.00 H new ATOM 0 HG21 THR A 29 9.991 8.533 -2.545 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.562 8.440 -1.716 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.290 7.252 -1.347 1.00 0.00 H new ATOM 430 N ARG A 30 9.108 8.929 2.715 1.00 0.00 N ATOM 431 CA ARG A 30 8.363 9.536 3.812 1.00 0.00 C ATOM 432 C ARG A 30 7.390 10.589 3.291 1.00 0.00 C ATOM 433 O ARG A 30 7.183 11.623 3.925 1.00 0.00 O ATOM 434 CB ARG A 30 9.325 10.168 4.820 1.00 0.00 C ATOM 435 CG ARG A 30 10.396 9.214 5.321 1.00 0.00 C ATOM 436 CD ARG A 30 11.560 9.963 5.951 1.00 0.00 C ATOM 437 NE ARG A 30 12.263 9.151 6.939 1.00 0.00 N ATOM 438 CZ ARG A 30 13.066 8.139 6.622 1.00 0.00 C ATOM 439 NH1 ARG A 30 13.262 7.819 5.350 1.00 0.00 N ATOM 440 NH2 ARG A 30 13.670 7.446 7.577 1.00 0.00 N ATOM 0 H ARG A 30 8.942 7.930 2.594 1.00 0.00 H new ATOM 0 HA ARG A 30 7.791 8.752 4.308 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.806 11.031 4.359 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.754 10.539 5.671 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.963 8.531 6.052 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.759 8.606 4.493 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.258 10.270 5.172 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.191 10.873 6.425 1.00 0.00 H new ATOM 0 HE ARG A 30 12.131 9.371 7.926 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.797 8.349 4.613 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.878 7.043 5.108 1.00 0.00 H new ATOM 0 HH21 ARG A 30 13.519 7.689 8.556 1.00 0.00 H new ATOM 0 HH22 ARG A 30 14.285 6.670 7.333 1.00 0.00 H new ATOM 454 N GLU A 31 6.798 10.319 2.132 1.00 0.00 N ATOM 455 CA GLU A 31 5.848 11.245 1.526 1.00 0.00 C ATOM 456 C GLU A 31 4.424 10.702 1.619 1.00 0.00 C ATOM 457 O GLU A 31 4.209 9.560 2.024 1.00 0.00 O ATOM 458 CB GLU A 31 6.213 11.499 0.062 1.00 0.00 C ATOM 459 CG GLU A 31 7.456 12.355 -0.116 1.00 0.00 C ATOM 460 CD GLU A 31 8.187 12.060 -1.411 1.00 0.00 C ATOM 461 OE1 GLU A 31 7.519 11.680 -2.395 1.00 0.00 O ATOM 462 OE2 GLU A 31 9.426 12.212 -1.441 1.00 0.00 O ATOM 0 H GLU A 31 6.959 9.467 1.594 1.00 0.00 H new ATOM 0 HA GLU A 31 5.897 12.186 2.074 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.367 10.542 -0.437 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.373 11.985 -0.434 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.174 13.408 -0.094 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.131 12.188 0.724 1.00 0.00 H new ATOM 469 N SER A 32 3.456 11.532 1.244 1.00 0.00 N ATOM 470 CA SER A 32 2.053 11.139 1.290 1.00 0.00 C ATOM 471 C SER A 32 1.361 11.439 -0.037 1.00 0.00 C ATOM 472 O SER A 32 1.257 12.594 -0.447 1.00 0.00 O ATOM 473 CB SER A 32 1.334 11.864 2.429 1.00 0.00 C ATOM 474 OG SER A 32 1.541 13.264 2.352 1.00 0.00 O ATOM 0 H SER A 32 3.618 12.480 0.905 1.00 0.00 H new ATOM 0 HA SER A 32 2.008 10.065 1.469 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.267 11.648 2.386 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.696 11.492 3.387 1.00 0.00 H new ATOM 0 HG SER A 32 1.508 13.548 1.415 1.00 0.00 H new ATOM 480 N ALA A 33 0.889 10.389 -0.701 1.00 0.00 N ATOM 481 CA ALA A 33 0.205 10.539 -1.980 1.00 0.00 C ATOM 482 C ALA A 33 -0.966 9.570 -2.093 1.00 0.00 C ATOM 483 O ALA A 33 -0.841 8.390 -1.765 1.00 0.00 O ATOM 484 CB ALA A 33 1.181 10.328 -3.128 1.00 0.00 C ATOM 0 H ALA A 33 0.968 9.426 -0.375 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.191 11.553 -2.036 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.657 10.443 -4.077 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.982 11.064 -3.064 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.604 9.325 -3.066 1.00 0.00 H new ATOM 490 N TRP A 34 -2.103 10.075 -2.559 1.00 0.00 N ATOM 491 CA TRP A 34 -3.298 9.253 -2.714 1.00 0.00 C ATOM 492 C TRP A 34 -2.954 7.907 -3.345 1.00 0.00 C ATOM 493 O TRP A 34 -3.224 6.852 -2.769 1.00 0.00 O ATOM 494 CB TRP A 34 -4.336 9.981 -3.569 1.00 0.00 C ATOM 495 CG TRP A 34 -4.870 11.224 -2.925 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.931 12.472 -3.476 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.415 11.338 -1.606 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.483 13.355 -2.580 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.790 12.685 -1.425 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.628 10.434 -0.561 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.360 13.146 -0.242 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.194 10.894 0.612 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.556 12.239 0.764 1.00 0.00 C ATOM 0 H TRP A 34 -2.223 11.049 -2.836 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.716 9.073 -1.724 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.888 10.241 -4.528 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.164 9.304 -3.777 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.595 12.727 -4.470 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.639 14.349 -2.748 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.355 9.395 -0.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.638 14.183 -0.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.360 10.205 1.427 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.998 12.566 1.693 1.00 0.00 H new ATOM 514 N THR A 35 -2.357 7.951 -4.532 1.00 0.00 N ATOM 515 CA THR A 35 -1.978 6.735 -5.241 1.00 0.00 C ATOM 516 C THR A 35 -0.464 6.551 -5.246 1.00 0.00 C ATOM 517 O THR A 35 0.287 7.483 -4.958 1.00 0.00 O ATOM 518 CB THR A 35 -2.486 6.752 -6.695 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.183 5.506 -7.334 1.00 0.00 O ATOM 520 CG2 THR A 35 -1.856 7.894 -7.476 1.00 0.00 C ATOM 0 H THR A 35 -2.126 8.815 -5.022 1.00 0.00 H new ATOM 0 HA THR A 35 -2.441 5.902 -4.711 1.00 0.00 H new ATOM 0 HB THR A 35 -3.566 6.898 -6.677 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.511 5.524 -8.257 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.230 7.885 -8.500 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.113 8.843 -7.004 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.773 7.775 -7.485 1.00 0.00 H new