USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=3 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 Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.486 X(o=-0.49,f=-0.8) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0521) USER MOD ----------------------------------------------------------------- ATOM 105 N TRP A 6 -10.211 -1.207 0.302 1.00 0.00 N ATOM 106 CA TRP A 6 -9.746 -2.199 1.266 1.00 0.00 C ATOM 107 C TRP A 6 -8.680 -1.601 2.186 1.00 0.00 C ATOM 108 O TRP A 6 -7.516 -1.480 1.805 1.00 0.00 O ATOM 109 CB TRP A 6 -9.182 -3.424 0.542 1.00 0.00 C ATOM 110 CG TRP A 6 -9.881 -3.740 -0.745 1.00 0.00 C ATOM 111 CD1 TRP A 6 -11.189 -3.502 -1.047 1.00 0.00 C ATOM 112 CD2 TRP A 6 -9.307 -4.358 -1.903 1.00 0.00 C ATOM 113 NE1 TRP A 6 -11.466 -3.931 -2.322 1.00 0.00 N ATOM 114 CE2 TRP A 6 -10.326 -4.460 -2.868 1.00 0.00 C ATOM 115 CE3 TRP A 6 -8.030 -4.831 -2.217 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -10.108 -5.017 -4.126 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -7.815 -5.385 -3.466 1.00 0.00 C ATOM 118 CH2 TRP A 6 -8.849 -5.473 -4.407 1.00 0.00 C ATOM 0 HA TRP A 6 -10.597 -2.507 1.873 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -8.124 -3.259 0.339 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.249 -4.288 1.203 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.904 -3.043 -0.380 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -12.372 -3.866 -2.786 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -7.227 -4.765 -1.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -10.904 -5.086 -4.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -6.833 -5.756 -3.720 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -8.648 -5.910 -5.374 1.00 0.00 H new ATOM 129 N PRO A 7 -9.073 -1.198 3.408 1.00 0.00 N ATOM 130 CA PRO A 7 -8.157 -0.589 4.384 1.00 0.00 C ATOM 131 C PRO A 7 -7.120 -1.563 4.939 1.00 0.00 C ATOM 132 O PRO A 7 -5.980 -1.180 5.198 1.00 0.00 O ATOM 133 CB PRO A 7 -9.087 -0.125 5.517 1.00 0.00 C ATOM 134 CG PRO A 7 -10.464 -0.179 4.949 1.00 0.00 C ATOM 135 CD PRO A 7 -10.441 -1.281 3.936 1.00 0.00 C ATOM 0 HA PRO A 7 -7.575 0.207 3.921 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.997 -0.773 6.389 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.836 0.885 5.842 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.201 -0.378 5.727 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.735 0.771 4.488 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.643 -2.252 4.388 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.187 -1.131 3.156 1.00 0.00 H new ATOM 143 N LEU A 8 -7.524 -2.813 5.141 1.00 0.00 N ATOM 144 CA LEU A 8 -6.620 -3.821 5.692 1.00 0.00 C ATOM 145 C LEU A 8 -5.950 -4.629 4.592 1.00 0.00 C ATOM 146 O LEU A 8 -4.757 -4.924 4.666 1.00 0.00 O ATOM 147 CB LEU A 8 -7.376 -4.755 6.640 1.00 0.00 C ATOM 148 CG LEU A 8 -8.785 -5.143 6.188 1.00 0.00 C ATOM 149 CD1 LEU A 8 -9.088 -6.587 6.554 1.00 0.00 C ATOM 150 CD2 LEU A 8 -9.817 -4.208 6.801 1.00 0.00 C ATOM 0 H LEU A 8 -8.463 -3.152 4.934 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.843 -3.298 6.249 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.790 -5.665 6.771 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.444 -4.277 7.617 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.835 -5.049 5.103 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -10.095 -6.843 6.224 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.368 -7.245 6.066 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.018 -6.711 7.635 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.814 -4.498 6.469 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.764 -4.270 7.888 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.613 -3.185 6.486 1.00 0.00 H new ATOM 162 N VAL A 9 -6.719 -4.988 3.575 1.00 0.00 N ATOM 163 CA VAL A 9 -6.195 -5.765 2.465 1.00 0.00 C ATOM 164 C VAL A 9 -4.950 -5.111 1.877 1.00 0.00 C ATOM 165 O VAL A 9 -3.850 -5.654 1.965 1.00 0.00 O ATOM 166 CB VAL A 9 -7.247 -5.949 1.358 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.720 -6.864 0.270 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.544 -6.495 1.938 1.00 0.00 C ATOM 0 H VAL A 9 -7.708 -4.753 3.497 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.930 -6.745 2.861 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.454 -4.975 0.915 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.478 -6.982 -0.504 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.820 -6.430 -0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.483 -7.838 0.697 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.276 -6.618 1.140 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.354 -7.460 2.409 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.932 -5.798 2.681 1.00 0.00 H new ATOM 178 N ILE A 10 -5.131 -3.939 1.285 1.00 0.00 N ATOM 179 CA ILE A 10 -4.025 -3.204 0.688 1.00 0.00 C ATOM 180 C ILE A 10 -2.917 -2.959 1.708 1.00 0.00 C ATOM 181 O ILE A 10 -1.740 -2.885 1.356 1.00 0.00 O ATOM 182 CB ILE A 10 -4.492 -1.851 0.109 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.679 -2.051 -0.835 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.348 -1.156 -0.617 1.00 0.00 C ATOM 185 CD1 ILE A 10 -5.414 -3.054 -1.938 1.00 0.00 C ATOM 0 H ILE A 10 -6.036 -3.476 1.205 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.637 -3.818 -0.124 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.812 -1.217 0.936 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.542 -2.380 -0.256 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.942 -1.093 -1.282 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.696 -0.204 -1.018 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.529 -0.978 0.080 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.998 -1.788 -1.434 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.299 -3.144 -2.568 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.572 -2.717 -2.542 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.180 -4.024 -1.499 1.00 0.00 H new ATOM 197 N ARG A 11 -3.304 -2.835 2.976 1.00 0.00 N ATOM 198 CA ARG A 11 -2.352 -2.597 4.053 1.00 0.00 C ATOM 199 C ARG A 11 -1.246 -3.650 4.070 1.00 0.00 C ATOM 200 O ARG A 11 -0.170 -3.421 4.623 1.00 0.00 O ATOM 201 CB ARG A 11 -3.075 -2.581 5.401 1.00 0.00 C ATOM 202 CG ARG A 11 -2.566 -1.509 6.351 1.00 0.00 C ATOM 203 CD ARG A 11 -2.720 -1.933 7.803 1.00 0.00 C ATOM 204 NE ARG A 11 -4.090 -1.763 8.280 1.00 0.00 N ATOM 205 CZ ARG A 11 -4.602 -0.595 8.663 1.00 0.00 C ATOM 206 NH1 ARG A 11 -3.862 0.507 8.626 1.00 0.00 N ATOM 207 NH2 ARG A 11 -5.857 -0.528 9.084 1.00 0.00 N ATOM 0 H ARG A 11 -4.275 -2.896 3.281 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.889 -1.626 3.877 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.141 -2.428 5.231 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.965 -3.557 5.875 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.517 -1.303 6.140 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.113 -0.582 6.182 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.426 -2.977 7.909 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.044 -1.347 8.426 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.690 -2.587 8.322 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.896 0.462 8.303 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.260 1.399 8.921 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.430 -1.371 9.115 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.249 0.367 9.377 1.00 0.00 H new ATOM 221 N THR A 12 -1.508 -4.801 3.456 1.00 0.00 N ATOM 222 CA THR A 12 -0.522 -5.871 3.401 1.00 0.00 C ATOM 223 C THR A 12 0.454 -5.611 2.265 1.00 0.00 C ATOM 224 O THR A 12 1.670 -5.686 2.440 1.00 0.00 O ATOM 225 CB THR A 12 -1.206 -7.236 3.236 1.00 0.00 C ATOM 226 OG1 THR A 12 -0.397 -8.268 3.770 1.00 0.00 O ATOM 227 CG2 THR A 12 -1.519 -7.605 1.797 1.00 0.00 C ATOM 0 H THR A 12 -2.391 -5.014 2.992 1.00 0.00 H new ATOM 0 HA THR A 12 0.030 -5.891 4.340 1.00 0.00 H new ATOM 0 HB THR A 12 -2.149 -7.139 3.775 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.850 -9.130 3.657 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.001 -8.582 1.769 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.187 -6.859 1.367 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.594 -7.639 1.221 1.00 0.00 H new ATOM 235 N VAL A 13 -0.096 -5.277 1.105 1.00 0.00 N ATOM 236 CA VAL A 13 0.708 -4.973 -0.057 1.00 0.00 C ATOM 237 C VAL A 13 1.568 -3.750 0.218 1.00 0.00 C ATOM 238 O VAL A 13 2.698 -3.648 -0.258 1.00 0.00 O ATOM 239 CB VAL A 13 -0.169 -4.704 -1.291 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.690 -4.544 -2.536 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.188 -5.817 -1.477 1.00 0.00 C ATOM 0 H VAL A 13 -1.102 -5.211 0.950 1.00 0.00 H new ATOM 0 HA VAL A 13 1.339 -5.838 -0.262 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.710 -3.771 -1.130 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.050 -4.354 -3.398 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.374 -3.706 -2.401 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.262 -5.457 -2.703 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.799 -5.608 -2.355 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.669 -6.766 -1.613 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.827 -5.876 -0.596 1.00 0.00 H new ATOM 251 N ILE A 14 1.015 -2.824 0.997 1.00 0.00 N ATOM 252 CA ILE A 14 1.715 -1.605 1.350 1.00 0.00 C ATOM 253 C ILE A 14 2.862 -1.890 2.310 1.00 0.00 C ATOM 254 O ILE A 14 4.005 -1.508 2.060 1.00 0.00 O ATOM 255 CB ILE A 14 0.763 -0.569 1.986 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.395 -0.259 1.036 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.517 0.705 2.339 1.00 0.00 C ATOM 258 CD1 ILE A 14 -1.637 0.240 1.742 1.00 0.00 C ATOM 0 H ILE A 14 0.079 -2.901 1.395 1.00 0.00 H new ATOM 0 HA ILE A 14 2.116 -1.191 0.425 1.00 0.00 H new ATOM 0 HB ILE A 14 0.356 -0.992 2.905 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.071 0.490 0.314 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.643 -1.159 0.473 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.829 1.423 2.786 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.311 0.473 3.049 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.951 1.133 1.436 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.417 0.440 1.008 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.985 -0.517 2.445 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.404 1.157 2.283 1.00 0.00 H new ATOM 308 N ASN A 18 6.344 -1.071 1.035 1.00 0.00 N ATOM 309 CA ASN A 18 6.915 0.147 1.598 1.00 0.00 C ATOM 310 C ASN A 18 7.982 -0.164 2.649 1.00 0.00 C ATOM 311 O ASN A 18 8.569 0.747 3.232 1.00 0.00 O ATOM 312 CB ASN A 18 5.814 1.009 2.217 1.00 0.00 C ATOM 313 CG ASN A 18 5.153 1.921 1.202 1.00 0.00 C ATOM 314 OD1 ASN A 18 5.147 1.635 0.005 1.00 0.00 O ATOM 315 ND2 ASN A 18 4.593 3.027 1.676 1.00 0.00 N ATOM 0 HA ASN A 18 7.392 0.694 0.785 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.060 0.363 2.666 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.237 1.611 3.021 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.134 3.679 1.040 1.00 0.00 H new ATOM 0 HD22 ASN A 18 4.621 3.225 2.676 1.00 0.00 H new ATOM 322 N LEU A 19 8.234 -1.448 2.886 1.00 0.00 N ATOM 323 CA LEU A 19 9.236 -1.854 3.864 1.00 0.00 C ATOM 324 C LEU A 19 10.643 -1.711 3.292 1.00 0.00 C ATOM 325 O LEU A 19 11.620 -1.617 4.035 1.00 0.00 O ATOM 326 CB LEU A 19 8.995 -3.298 4.309 1.00 0.00 C ATOM 327 CG LEU A 19 9.246 -4.361 3.237 1.00 0.00 C ATOM 328 CD1 LEU A 19 10.695 -4.827 3.275 1.00 0.00 C ATOM 329 CD2 LEU A 19 8.302 -5.541 3.423 1.00 0.00 C ATOM 0 H LEU A 19 7.761 -2.220 2.417 1.00 0.00 H new ATOM 0 HA LEU A 19 9.147 -1.198 4.730 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.636 -3.509 5.165 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.965 -3.388 4.653 1.00 0.00 H new ATOM 0 HG LEU A 19 9.053 -3.916 2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.854 -5.583 2.506 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.355 -3.979 3.093 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.914 -5.254 4.254 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.495 -6.287 2.652 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.464 -5.985 4.405 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.270 -5.197 3.345 1.00 0.00 H new ATOM 341 N TYR A 20 10.741 -1.690 1.965 1.00 0.00 N ATOM 342 CA TYR A 20 12.026 -1.552 1.294 1.00 0.00 C ATOM 343 C TYR A 20 11.977 -0.425 0.268 1.00 0.00 C ATOM 344 O TYR A 20 12.824 0.467 0.267 1.00 0.00 O ATOM 345 CB TYR A 20 12.414 -2.863 0.610 1.00 0.00 C ATOM 346 CG TYR A 20 13.906 -3.042 0.442 1.00 0.00 C ATOM 347 CD1 TYR A 20 14.666 -3.662 1.425 1.00 0.00 C ATOM 348 CD2 TYR A 20 14.554 -2.589 -0.701 1.00 0.00 C ATOM 349 CE1 TYR A 20 16.030 -3.825 1.275 1.00 0.00 C ATOM 350 CE2 TYR A 20 15.918 -2.749 -0.859 1.00 0.00 C ATOM 351 CZ TYR A 20 16.650 -3.367 0.132 1.00 0.00 C ATOM 352 OH TYR A 20 18.009 -3.529 -0.021 1.00 0.00 O ATOM 0 H TYR A 20 9.943 -1.767 1.334 1.00 0.00 H new ATOM 0 HA TYR A 20 12.778 -1.309 2.045 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.020 -3.697 1.192 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.939 -2.906 -0.370 1.00 0.00 H new ATOM 0 HD1 TYR A 20 14.183 -4.023 2.321 1.00 0.00 H new ATOM 0 HD2 TYR A 20 13.983 -2.104 -1.479 1.00 0.00 H new ATOM 0 HE1 TYR A 20 16.607 -4.309 2.049 1.00 0.00 H new ATOM 0 HE2 TYR A 20 16.407 -2.392 -1.753 1.00 0.00 H new ATOM 0 HH TYR A 20 18.288 -3.153 -0.882 1.00 0.00 H new ATOM 362 N ARG A 21 10.976 -0.474 -0.607 1.00 0.00 N ATOM 363 CA ARG A 21 10.810 0.536 -1.640 1.00 0.00 C ATOM 364 C ARG A 21 10.666 1.927 -1.029 1.00 0.00 C ATOM 365 O ARG A 21 11.251 2.894 -1.517 1.00 0.00 O ATOM 366 CB ARG A 21 9.588 0.216 -2.504 1.00 0.00 C ATOM 367 CG ARG A 21 9.840 0.379 -3.994 1.00 0.00 C ATOM 368 CD ARG A 21 8.608 0.909 -4.711 1.00 0.00 C ATOM 369 NE ARG A 21 8.217 2.231 -4.226 1.00 0.00 N ATOM 370 CZ ARG A 21 7.420 3.059 -4.897 1.00 0.00 C ATOM 371 NH1 ARG A 21 6.928 2.708 -6.077 1.00 0.00 N ATOM 372 NH2 ARG A 21 7.112 4.244 -4.384 1.00 0.00 N ATOM 0 H ARG A 21 10.267 -1.207 -0.618 1.00 0.00 H new ATOM 0 HA ARG A 21 11.702 0.527 -2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.272 -0.808 -2.307 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.764 0.866 -2.210 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.676 1.061 -4.151 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.128 -0.581 -4.423 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.806 0.960 -5.782 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.781 0.213 -4.572 1.00 0.00 H new ATOM 0 HE ARG A 21 8.576 2.537 -3.321 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.160 1.798 -6.476 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.318 3.348 -6.586 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.486 4.519 -3.476 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.501 4.879 -4.898 1.00 0.00 H new ATOM 386 N ALA A 22 9.884 2.017 0.040 1.00 0.00 N ATOM 387 CA ALA A 22 9.660 3.288 0.718 1.00 0.00 C ATOM 388 C ALA A 22 10.839 3.651 1.613 1.00 0.00 C ATOM 389 O ALA A 22 11.371 4.758 1.539 1.00 0.00 O ATOM 390 CB ALA A 22 8.377 3.236 1.533 1.00 0.00 C ATOM 0 H ALA A 22 9.394 1.225 0.456 1.00 0.00 H new ATOM 0 HA ALA A 22 9.563 4.061 -0.044 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.224 4.193 2.033 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.534 3.033 0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.452 2.445 2.279 1.00 0.00 H new ATOM 396 N ILE A 23 11.243 2.709 2.463 1.00 0.00 N ATOM 397 CA ILE A 23 12.358 2.929 3.377 1.00 0.00 C ATOM 398 C ILE A 23 13.577 3.478 2.643 1.00 0.00 C ATOM 399 O ILE A 23 14.112 4.527 3.003 1.00 0.00 O ATOM 400 CB ILE A 23 12.750 1.630 4.112 1.00 0.00 C ATOM 401 CG1 ILE A 23 11.524 1.006 4.784 1.00 0.00 C ATOM 402 CG2 ILE A 23 13.837 1.906 5.141 1.00 0.00 C ATOM 403 CD1 ILE A 23 10.778 1.958 5.695 1.00 0.00 C ATOM 0 H ILE A 23 10.814 1.787 2.537 1.00 0.00 H new ATOM 0 HA ILE A 23 12.023 3.663 4.110 1.00 0.00 H new ATOM 0 HB ILE A 23 13.141 0.924 3.379 1.00 0.00 H new ATOM 0 HG12 ILE A 23 10.842 0.646 4.013 1.00 0.00 H new ATOM 0 HG13 ILE A 23 11.840 0.137 5.362 1.00 0.00 H new ATOM 0 HG21 ILE A 23 14.101 0.979 5.649 1.00 0.00 H new ATOM 0 HG22 ILE A 23 14.718 2.309 4.641 1.00 0.00 H new ATOM 0 HG23 ILE A 23 13.472 2.629 5.871 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.922 1.445 6.135 1.00 0.00 H new ATOM 0 HD12 ILE A 23 11.443 2.299 6.488 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.430 2.816 5.119 1.00 0.00 H new ATOM 415 N LYS A 24 14.009 2.761 1.615 1.00 0.00 N ATOM 416 CA LYS A 24 15.165 3.166 0.825 1.00 0.00 C ATOM 417 C LYS A 24 15.009 4.596 0.313 1.00 0.00 C ATOM 418 O LYS A 24 15.995 5.310 0.129 1.00 0.00 O ATOM 419 CB LYS A 24 15.367 2.208 -0.351 1.00 0.00 C ATOM 420 CG LYS A 24 14.276 2.294 -1.406 1.00 0.00 C ATOM 421 CD LYS A 24 14.332 1.116 -2.364 1.00 0.00 C ATOM 422 CE LYS A 24 13.934 1.526 -3.773 1.00 0.00 C ATOM 423 NZ LYS A 24 13.981 0.378 -4.721 1.00 0.00 N ATOM 0 H LYS A 24 13.574 1.891 1.307 1.00 0.00 H new ATOM 0 HA LYS A 24 16.042 3.128 1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.329 2.419 -0.818 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.414 1.187 0.028 1.00 0.00 H new ATOM 0 HG2 LYS A 24 13.301 2.323 -0.920 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.382 3.224 -1.965 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.340 0.702 -2.375 1.00 0.00 H new ATOM 0 HD3 LYS A 24 13.667 0.327 -2.012 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.927 1.944 -3.759 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.601 2.314 -4.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.703 0.700 -5.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 14.947 -0.005 -4.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.326 -0.363 -4.401 1.00 0.00 H new ATOM 437 N LYS A 25 13.765 5.006 0.085 1.00 0.00 N ATOM 438 CA LYS A 25 13.481 6.348 -0.407 1.00 0.00 C ATOM 439 C LYS A 25 13.252 7.316 0.752 1.00 0.00 C ATOM 440 O LYS A 25 12.264 8.051 0.775 1.00 0.00 O ATOM 441 CB LYS A 25 12.255 6.329 -1.324 1.00 0.00 C ATOM 442 CG LYS A 25 12.327 7.341 -2.457 1.00 0.00 C ATOM 443 CD LYS A 25 11.467 6.917 -3.637 1.00 0.00 C ATOM 444 CE LYS A 25 9.996 6.854 -3.260 1.00 0.00 C ATOM 445 NZ LYS A 25 9.425 8.208 -3.018 1.00 0.00 N ATOM 0 H LYS A 25 12.938 4.427 0.233 1.00 0.00 H new ATOM 0 HA LYS A 25 14.345 6.691 -0.976 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.143 5.330 -1.746 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.363 6.525 -0.729 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.998 8.316 -2.097 1.00 0.00 H new ATOM 0 HG3 LYS A 25 13.362 7.453 -2.781 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.603 7.620 -4.459 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.794 5.941 -3.995 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.438 6.362 -4.057 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.877 6.245 -2.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.397 8.132 -2.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.858 8.621 -2.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.620 8.819 -3.837 1.00 0.00 H new