USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 169 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 20 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 63:sc= 0.559 USER MOD Single : A 18 ASN : amide:sc= 0.0318 X(o=0.032,f=-0.077) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N TRP A 6 -10.368 -1.024 -0.051 1.00 0.00 N ATOM 106 CA TRP A 6 -9.993 -2.099 0.859 1.00 0.00 C ATOM 107 C TRP A 6 -9.222 -1.552 2.061 1.00 0.00 C ATOM 108 O TRP A 6 -8.325 -0.722 1.904 1.00 0.00 O ATOM 109 CB TRP A 6 -9.154 -3.149 0.130 1.00 0.00 C ATOM 110 CG TRP A 6 -9.632 -3.434 -1.262 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.904 -3.293 -1.736 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.844 -3.911 -2.360 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.956 -3.652 -3.061 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.705 -4.034 -3.467 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.495 -4.243 -2.514 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -9.258 -4.477 -4.710 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -7.055 -4.683 -3.749 1.00 0.00 C ATOM 118 CH2 TRP A 6 -7.934 -4.795 -4.833 1.00 0.00 C ATOM 0 HA TRP A 6 -10.908 -2.569 1.221 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -8.119 -2.811 0.088 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.164 -4.074 0.706 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.747 -2.949 -1.154 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.791 -3.637 -3.647 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.809 -4.158 -1.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.934 -4.566 -5.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -6.015 -4.945 -3.880 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.559 -5.139 -5.785 1.00 0.00 H new ATOM 129 N PRO A 7 -9.568 -1.997 3.283 1.00 0.00 N ATOM 130 CA PRO A 7 -8.919 -1.536 4.504 1.00 0.00 C ATOM 131 C PRO A 7 -7.709 -2.376 4.912 1.00 0.00 C ATOM 132 O PRO A 7 -6.608 -1.851 5.073 1.00 0.00 O ATOM 133 CB PRO A 7 -10.028 -1.672 5.543 1.00 0.00 C ATOM 134 CG PRO A 7 -10.909 -2.779 5.052 1.00 0.00 C ATOM 135 CD PRO A 7 -10.635 -2.966 3.577 1.00 0.00 C ATOM 0 HA PRO A 7 -8.518 -0.529 4.388 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.618 -1.905 6.526 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.587 -0.742 5.643 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.706 -3.700 5.598 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.958 -2.535 5.218 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.319 -3.986 3.357 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.525 -2.772 2.979 1.00 0.00 H new ATOM 143 N LEU A 8 -7.921 -3.674 5.098 1.00 0.00 N ATOM 144 CA LEU A 8 -6.847 -4.572 5.507 1.00 0.00 C ATOM 145 C LEU A 8 -6.113 -5.142 4.301 1.00 0.00 C ATOM 146 O LEU A 8 -4.914 -5.414 4.363 1.00 0.00 O ATOM 147 CB LEU A 8 -7.406 -5.711 6.362 1.00 0.00 C ATOM 148 CG LEU A 8 -8.435 -6.602 5.659 1.00 0.00 C ATOM 149 CD1 LEU A 8 -8.051 -8.068 5.781 1.00 0.00 C ATOM 150 CD2 LEU A 8 -9.826 -6.364 6.231 1.00 0.00 C ATOM 0 H LEU A 8 -8.826 -4.128 4.972 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.135 -3.994 6.097 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.577 -6.334 6.698 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.866 -5.284 7.254 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.447 -6.340 4.601 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.795 -8.682 5.275 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.075 -8.228 5.322 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.006 -8.346 6.834 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.544 -7.005 5.720 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.826 -6.596 7.296 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.105 -5.320 6.087 1.00 0.00 H new ATOM 162 N VAL A 9 -6.842 -5.324 3.209 1.00 0.00 N ATOM 163 CA VAL A 9 -6.266 -5.864 1.990 1.00 0.00 C ATOM 164 C VAL A 9 -5.030 -5.080 1.568 1.00 0.00 C ATOM 165 O VAL A 9 -3.917 -5.605 1.570 1.00 0.00 O ATOM 166 CB VAL A 9 -7.286 -5.849 0.840 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.755 -6.623 -0.350 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.622 -6.415 1.299 1.00 0.00 C ATOM 0 H VAL A 9 -7.836 -5.104 3.144 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.980 -6.894 2.204 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.444 -4.815 0.533 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.490 -6.602 -1.155 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.826 -6.168 -0.695 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.567 -7.656 -0.057 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.330 -6.395 0.470 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.485 -7.443 1.635 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.009 -5.813 2.121 1.00 0.00 H new ATOM 178 N ILE A 10 -5.238 -3.821 1.209 1.00 0.00 N ATOM 179 CA ILE A 10 -4.150 -2.957 0.785 1.00 0.00 C ATOM 180 C ILE A 10 -3.102 -2.812 1.884 1.00 0.00 C ATOM 181 O ILE A 10 -1.902 -2.773 1.613 1.00 0.00 O ATOM 182 CB ILE A 10 -4.667 -1.560 0.381 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.727 -1.686 -0.716 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.518 -0.673 -0.084 1.00 0.00 C ATOM 185 CD1 ILE A 10 -6.730 -0.555 -0.720 1.00 0.00 C ATOM 0 H ILE A 10 -6.155 -3.375 1.204 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.690 -3.427 -0.085 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.123 -1.094 1.255 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.231 -1.725 -1.686 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.257 -2.630 -0.591 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.905 0.307 -0.364 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.795 -0.560 0.724 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.031 -1.130 -0.945 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.450 -0.710 -1.523 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.253 -0.529 0.236 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.211 0.391 -0.876 1.00 0.00 H new ATOM 197 N ARG A 11 -3.567 -2.732 3.128 1.00 0.00 N ATOM 198 CA ARG A 11 -2.677 -2.590 4.273 1.00 0.00 C ATOM 199 C ARG A 11 -1.644 -3.714 4.322 1.00 0.00 C ATOM 200 O ARG A 11 -0.602 -3.580 4.962 1.00 0.00 O ATOM 201 CB ARG A 11 -3.485 -2.566 5.571 1.00 0.00 C ATOM 202 CG ARG A 11 -2.668 -2.166 6.788 1.00 0.00 C ATOM 203 CD ARG A 11 -2.946 -0.730 7.203 1.00 0.00 C ATOM 204 NE ARG A 11 -2.274 0.231 6.333 1.00 0.00 N ATOM 205 CZ ARG A 11 -2.622 1.512 6.235 1.00 0.00 C ATOM 206 NH1 ARG A 11 -3.632 1.990 6.950 1.00 0.00 N ATOM 207 NH2 ARG A 11 -1.958 2.319 5.418 1.00 0.00 N ATOM 0 H ARG A 11 -4.558 -2.763 3.367 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.143 -1.646 4.163 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.318 -1.872 5.458 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.914 -3.553 5.740 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.898 -2.836 7.617 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.607 -2.283 6.569 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.021 -0.548 7.182 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.617 -0.580 8.231 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.492 -0.099 5.767 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.147 1.375 7.580 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.893 2.973 6.870 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.181 1.958 4.865 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.225 3.301 5.343 1.00 0.00 H new ATOM 221 N THR A 12 -1.931 -4.815 3.634 1.00 0.00 N ATOM 222 CA THR A 12 -1.018 -5.948 3.594 1.00 0.00 C ATOM 223 C THR A 12 0.071 -5.687 2.570 1.00 0.00 C ATOM 224 O THR A 12 1.261 -5.778 2.868 1.00 0.00 O ATOM 225 CB THR A 12 -1.771 -7.234 3.251 1.00 0.00 C ATOM 226 OG1 THR A 12 -2.799 -7.480 4.194 1.00 0.00 O ATOM 227 CG2 THR A 12 -0.882 -8.458 3.213 1.00 0.00 C ATOM 0 H THR A 12 -2.789 -4.945 3.097 1.00 0.00 H new ATOM 0 HA THR A 12 -0.564 -6.071 4.577 1.00 0.00 H new ATOM 0 HB THR A 12 -2.179 -7.071 2.254 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.461 -6.759 4.152 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.480 -9.335 2.964 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.107 -8.321 2.459 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.418 -8.601 4.189 1.00 0.00 H new ATOM 235 N VAL A 13 -0.356 -5.338 1.365 1.00 0.00 N ATOM 236 CA VAL A 13 0.564 -5.032 0.290 1.00 0.00 C ATOM 237 C VAL A 13 1.464 -3.872 0.689 1.00 0.00 C ATOM 238 O VAL A 13 2.636 -3.818 0.316 1.00 0.00 O ATOM 239 CB VAL A 13 -0.187 -4.664 -1.001 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.786 -4.480 -2.156 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.228 -5.722 -1.335 1.00 0.00 C ATOM 0 H VAL A 13 -1.341 -5.261 1.111 1.00 0.00 H new ATOM 0 HA VAL A 13 1.164 -5.923 0.103 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.703 -3.718 -0.839 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.234 -4.220 -3.059 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.487 -3.681 -1.917 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.335 -5.407 -2.321 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.749 -5.444 -2.251 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.736 -6.685 -1.475 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.946 -5.797 -0.518 1.00 0.00 H new ATOM 251 N ILE A 14 0.898 -2.943 1.457 1.00 0.00 N ATOM 252 CA ILE A 14 1.638 -1.782 1.916 1.00 0.00 C ATOM 253 C ILE A 14 2.727 -2.184 2.906 1.00 0.00 C ATOM 254 O ILE A 14 3.889 -1.816 2.750 1.00 0.00 O ATOM 255 CB ILE A 14 0.705 -0.741 2.575 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.349 -0.265 1.576 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.507 0.440 3.105 1.00 0.00 C ATOM 258 CD1 ILE A 14 -1.598 0.287 2.231 1.00 0.00 C ATOM 0 H ILE A 14 -0.072 -2.977 1.772 1.00 0.00 H new ATOM 0 HA ILE A 14 2.100 -1.331 1.038 1.00 0.00 H new ATOM 0 HB ILE A 14 0.199 -1.216 3.416 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.087 0.504 0.939 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.626 -1.097 0.928 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.832 1.161 3.565 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.224 0.089 3.848 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.041 0.916 2.282 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.302 0.606 1.462 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.058 -0.486 2.846 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.334 1.140 2.857 1.00 0.00 H new ATOM 308 N ASN A 18 6.331 -1.332 1.898 1.00 0.00 N ATOM 309 CA ASN A 18 6.866 -0.175 2.604 1.00 0.00 C ATOM 310 C ASN A 18 7.890 -0.596 3.654 1.00 0.00 C ATOM 311 O ASN A 18 8.790 0.168 3.997 1.00 0.00 O ATOM 312 CB ASN A 18 5.733 0.613 3.267 1.00 0.00 C ATOM 313 CG ASN A 18 5.094 1.610 2.321 1.00 0.00 C ATOM 314 OD1 ASN A 18 5.113 2.816 2.567 1.00 0.00 O ATOM 315 ND2 ASN A 18 4.523 1.111 1.231 1.00 0.00 N ATOM 0 HA ASN A 18 7.366 0.462 1.874 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.973 -0.081 3.627 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.122 1.140 4.138 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.077 1.734 0.558 1.00 0.00 H new ATOM 0 HD22 ASN A 18 4.531 0.104 1.067 1.00 0.00 H new ATOM 322 N LEU A 19 7.746 -1.816 4.161 1.00 0.00 N ATOM 323 CA LEU A 19 8.659 -2.336 5.173 1.00 0.00 C ATOM 324 C LEU A 19 10.103 -2.329 4.674 1.00 0.00 C ATOM 325 O LEU A 19 11.042 -2.359 5.469 1.00 0.00 O ATOM 326 CB LEU A 19 8.253 -3.756 5.574 1.00 0.00 C ATOM 327 CG LEU A 19 7.321 -3.845 6.783 1.00 0.00 C ATOM 328 CD1 LEU A 19 6.981 -5.294 7.090 1.00 0.00 C ATOM 329 CD2 LEU A 19 7.954 -3.175 7.994 1.00 0.00 C ATOM 0 H LEU A 19 7.006 -2.463 3.888 1.00 0.00 H new ATOM 0 HA LEU A 19 8.597 -1.684 6.045 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.766 -4.232 4.723 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.155 -4.329 5.787 1.00 0.00 H new ATOM 0 HG LEU A 19 6.396 -3.320 6.544 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.317 -5.337 7.953 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.486 -5.742 6.229 1.00 0.00 H new ATOM 0 HD13 LEU A 19 7.896 -5.844 7.309 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.277 -3.248 8.845 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.894 -3.671 8.235 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.145 -2.125 7.771 1.00 0.00 H new ATOM 341 N TYR A 20 10.275 -2.289 3.356 1.00 0.00 N ATOM 342 CA TYR A 20 11.608 -2.280 2.763 1.00 0.00 C ATOM 343 C TYR A 20 11.861 -0.976 2.011 1.00 0.00 C ATOM 344 O TYR A 20 12.724 -0.186 2.390 1.00 0.00 O ATOM 345 CB TYR A 20 11.775 -3.469 1.815 1.00 0.00 C ATOM 346 CG TYR A 20 13.156 -4.081 1.850 1.00 0.00 C ATOM 347 CD1 TYR A 20 13.648 -4.670 3.008 1.00 0.00 C ATOM 348 CD2 TYR A 20 13.972 -4.070 0.724 1.00 0.00 C ATOM 349 CE1 TYR A 20 14.910 -5.230 3.045 1.00 0.00 C ATOM 350 CE2 TYR A 20 15.235 -4.629 0.751 1.00 0.00 C ATOM 351 CZ TYR A 20 15.700 -5.208 1.913 1.00 0.00 C ATOM 352 OH TYR A 20 16.957 -5.764 1.944 1.00 0.00 O ATOM 0 H TYR A 20 9.511 -2.262 2.681 1.00 0.00 H new ATOM 0 HA TYR A 20 12.337 -2.361 3.569 1.00 0.00 H new ATOM 0 HB2 TYR A 20 11.041 -4.233 2.071 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.556 -3.145 0.798 1.00 0.00 H new ATOM 0 HD1 TYR A 20 13.033 -4.690 3.895 1.00 0.00 H new ATOM 0 HD2 TYR A 20 13.612 -3.616 -0.188 1.00 0.00 H new ATOM 0 HE1 TYR A 20 15.277 -5.683 3.954 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.855 -4.613 -0.133 1.00 0.00 H new ATOM 0 HH TYR A 20 17.380 -5.666 1.065 1.00 0.00 H new ATOM 362 N ARG A 21 11.108 -0.764 0.936 1.00 0.00 N ATOM 363 CA ARG A 21 11.251 0.435 0.122 1.00 0.00 C ATOM 364 C ARG A 21 11.116 1.701 0.961 1.00 0.00 C ATOM 365 O ARG A 21 11.900 2.639 0.817 1.00 0.00 O ATOM 366 CB ARG A 21 10.212 0.440 -1.002 1.00 0.00 C ATOM 367 CG ARG A 21 10.680 1.155 -2.260 1.00 0.00 C ATOM 368 CD ARG A 21 9.852 2.400 -2.540 1.00 0.00 C ATOM 369 NE ARG A 21 9.529 2.533 -3.959 1.00 0.00 N ATOM 370 CZ ARG A 21 8.567 1.844 -4.569 1.00 0.00 C ATOM 371 NH1 ARG A 21 7.833 0.972 -3.888 1.00 0.00 N ATOM 372 NH2 ARG A 21 8.339 2.026 -5.861 1.00 0.00 N ATOM 0 H ARG A 21 10.390 -1.411 0.609 1.00 0.00 H new ATOM 0 HA ARG A 21 12.251 0.423 -0.311 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.956 -0.589 -1.253 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.301 0.917 -0.641 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.729 1.432 -2.152 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.615 0.476 -3.110 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.930 2.360 -1.960 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.400 3.282 -2.208 1.00 0.00 H new ATOM 0 HE ARG A 21 10.073 3.193 -4.515 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.005 0.828 -2.893 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.097 0.446 -4.360 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.901 2.694 -6.389 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.602 1.498 -6.328 1.00 0.00 H new ATOM 386 N ALA A 22 10.115 1.722 1.830 1.00 0.00 N ATOM 387 CA ALA A 22 9.876 2.877 2.688 1.00 0.00 C ATOM 388 C ALA A 22 10.911 2.961 3.803 1.00 0.00 C ATOM 389 O ALA A 22 11.557 3.993 3.987 1.00 0.00 O ATOM 390 CB ALA A 22 8.472 2.820 3.272 1.00 0.00 C ATOM 0 H ALA A 22 9.456 0.955 1.960 1.00 0.00 H new ATOM 0 HA ALA A 22 9.968 3.775 2.077 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.308 3.688 3.910 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.741 2.821 2.463 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.360 1.910 3.862 1.00 0.00 H new ATOM 396 N ILE A 23 11.065 1.870 4.547 1.00 0.00 N ATOM 397 CA ILE A 23 12.021 1.822 5.641 1.00 0.00 C ATOM 398 C ILE A 23 13.422 2.180 5.162 1.00 0.00 C ATOM 399 O ILE A 23 14.093 3.030 5.745 1.00 0.00 O ATOM 400 CB ILE A 23 12.049 0.432 6.307 1.00 0.00 C ATOM 401 CG1 ILE A 23 10.641 0.018 6.736 1.00 0.00 C ATOM 402 CG2 ILE A 23 12.992 0.431 7.502 1.00 0.00 C ATOM 403 CD1 ILE A 23 9.976 1.010 7.668 1.00 0.00 C ATOM 0 H ILE A 23 10.538 1.008 4.410 1.00 0.00 H new ATOM 0 HA ILE A 23 11.696 2.557 6.377 1.00 0.00 H new ATOM 0 HB ILE A 23 12.416 -0.292 5.579 1.00 0.00 H new ATOM 0 HG12 ILE A 23 10.021 -0.106 5.848 1.00 0.00 H new ATOM 0 HG13 ILE A 23 10.691 -0.953 7.228 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.999 -0.558 7.959 1.00 0.00 H new ATOM 0 HG22 ILE A 23 13.999 0.685 7.171 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.654 1.166 8.233 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.981 0.652 7.931 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.574 1.116 8.573 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.894 1.977 7.172 1.00 0.00 H new ATOM 415 N LYS A 24 13.853 1.523 4.095 1.00 0.00 N ATOM 416 CA LYS A 24 15.170 1.763 3.527 1.00 0.00 C ATOM 417 C LYS A 24 15.336 3.225 3.126 1.00 0.00 C ATOM 418 O LYS A 24 16.440 3.768 3.161 1.00 0.00 O ATOM 419 CB LYS A 24 15.397 0.860 2.312 1.00 0.00 C ATOM 420 CG LYS A 24 15.596 -0.604 2.673 1.00 0.00 C ATOM 421 CD LYS A 24 17.067 -0.934 2.869 1.00 0.00 C ATOM 422 CE LYS A 24 17.270 -2.411 3.166 1.00 0.00 C ATOM 423 NZ LYS A 24 18.575 -2.908 2.648 1.00 0.00 N ATOM 0 H LYS A 24 13.306 0.816 3.604 1.00 0.00 H new ATOM 0 HA LYS A 24 15.913 1.530 4.290 1.00 0.00 H new ATOM 0 HB2 LYS A 24 14.543 0.947 1.640 1.00 0.00 H new ATOM 0 HB3 LYS A 24 16.271 1.213 1.765 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.046 -0.833 3.586 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.183 -1.234 1.885 1.00 0.00 H new ATOM 0 HD2 LYS A 24 17.625 -0.662 1.973 1.00 0.00 H new ATOM 0 HD3 LYS A 24 17.469 -0.338 3.688 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.221 -2.575 4.242 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.459 -2.986 2.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.675 -3.919 2.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 18.613 -2.775 1.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.350 -2.377 3.094 1.00 0.00 H new ATOM 437 N LYS A 25 14.230 3.860 2.746 1.00 0.00 N ATOM 438 CA LYS A 25 14.255 5.259 2.337 1.00 0.00 C ATOM 439 C LYS A 25 14.764 6.147 3.468 1.00 0.00 C ATOM 440 O LYS A 25 15.828 6.757 3.362 1.00 0.00 O ATOM 441 CB LYS A 25 12.858 5.710 1.904 1.00 0.00 C ATOM 442 CG LYS A 25 12.792 6.178 0.459 1.00 0.00 C ATOM 443 CD LYS A 25 11.761 7.282 0.278 1.00 0.00 C ATOM 444 CE LYS A 25 11.973 8.033 -1.027 1.00 0.00 C ATOM 445 NZ LYS A 25 11.507 7.245 -2.203 1.00 0.00 N ATOM 0 H LYS A 25 13.307 3.427 2.713 1.00 0.00 H new ATOM 0 HA LYS A 25 14.937 5.354 1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.159 4.885 2.043 1.00 0.00 H new ATOM 0 HB3 LYS A 25 12.528 6.520 2.555 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.772 6.539 0.147 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.542 5.336 -0.186 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.759 6.852 0.293 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.822 7.979 1.114 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.438 8.982 -0.991 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.031 8.268 -1.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.669 7.791 -3.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.035 6.350 -2.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.492 7.043 -2.105 1.00 0.00 H new