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 -58:sc= 0.875 USER MOD Single : A 18 ASN : amide:sc= -1.1 K(o=-1.1,f=-1.7) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0286) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N TRP A 6 -10.141 -0.867 0.101 1.00 0.00 N ATOM 106 CA TRP A 6 -10.004 -2.019 0.988 1.00 0.00 C ATOM 107 C TRP A 6 -9.336 -1.613 2.301 1.00 0.00 C ATOM 108 O TRP A 6 -8.483 -0.725 2.322 1.00 0.00 O ATOM 109 CB TRP A 6 -9.198 -3.126 0.310 1.00 0.00 C ATOM 110 CG TRP A 6 -9.569 -3.345 -1.125 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.805 -3.193 -1.684 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.698 -3.758 -2.183 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.756 -3.484 -3.025 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.472 -3.835 -3.355 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.336 -4.070 -2.253 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -8.933 -4.210 -4.583 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -6.801 -4.442 -3.473 1.00 0.00 C ATOM 118 CH2 TRP A 6 -7.597 -4.507 -4.623 1.00 0.00 C ATOM 0 HA TRP A 6 -11.002 -2.397 1.208 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -8.138 -2.880 0.369 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.341 -4.056 0.860 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.692 -2.888 -1.149 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.545 -3.445 -3.670 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.714 -4.021 -1.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.546 -4.265 -5.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.751 -4.687 -3.540 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.148 -4.797 -5.561 1.00 0.00 H new ATOM 129 N PRO A 7 -9.724 -2.249 3.420 1.00 0.00 N ATOM 130 CA PRO A 7 -9.172 -1.939 4.732 1.00 0.00 C ATOM 131 C PRO A 7 -7.896 -2.712 5.061 1.00 0.00 C ATOM 132 O PRO A 7 -6.856 -2.116 5.338 1.00 0.00 O ATOM 133 CB PRO A 7 -10.302 -2.341 5.678 1.00 0.00 C ATOM 134 CG PRO A 7 -11.051 -3.427 4.970 1.00 0.00 C ATOM 135 CD PRO A 7 -10.747 -3.305 3.494 1.00 0.00 C ATOM 0 HA PRO A 7 -8.870 -0.894 4.802 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.909 -2.693 6.632 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.952 -1.493 5.895 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.750 -4.406 5.343 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.122 -3.333 5.149 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.378 -4.246 3.085 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.637 -3.037 2.925 1.00 0.00 H new ATOM 143 N LEU A 8 -7.982 -4.040 5.047 1.00 0.00 N ATOM 144 CA LEU A 8 -6.830 -4.878 5.364 1.00 0.00 C ATOM 145 C LEU A 8 -6.102 -5.324 4.102 1.00 0.00 C ATOM 146 O LEU A 8 -4.879 -5.482 4.103 1.00 0.00 O ATOM 147 CB LEU A 8 -7.271 -6.102 6.168 1.00 0.00 C ATOM 148 CG LEU A 8 -8.349 -6.960 5.501 1.00 0.00 C ATOM 149 CD1 LEU A 8 -8.080 -8.438 5.744 1.00 0.00 C ATOM 150 CD2 LEU A 8 -9.729 -6.578 6.010 1.00 0.00 C ATOM 0 H LEU A 8 -8.832 -4.556 4.821 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.140 -4.282 5.961 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.398 -6.726 6.359 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.642 -5.767 7.137 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.318 -6.776 4.427 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.856 -9.033 5.263 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.108 -8.704 5.328 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.083 -8.637 6.816 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.481 -7.199 5.524 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.774 -6.731 7.088 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.923 -5.530 5.784 1.00 0.00 H new ATOM 162 N VAL A 9 -6.855 -5.533 3.029 1.00 0.00 N ATOM 163 CA VAL A 9 -6.280 -5.970 1.765 1.00 0.00 C ATOM 164 C VAL A 9 -5.083 -5.112 1.368 1.00 0.00 C ATOM 165 O VAL A 9 -4.001 -5.627 1.091 1.00 0.00 O ATOM 166 CB VAL A 9 -7.322 -5.933 0.636 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.764 -6.565 -0.629 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.603 -6.632 1.069 1.00 0.00 C ATOM 0 H VAL A 9 -7.867 -5.406 3.010 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.946 -6.997 1.912 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.558 -4.891 0.419 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.517 -6.529 -1.416 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.878 -6.017 -0.949 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.497 -7.603 -0.430 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.329 -6.596 0.257 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.385 -7.671 1.315 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.013 -6.130 1.945 1.00 0.00 H new ATOM 178 N ILE A 10 -5.287 -3.803 1.342 1.00 0.00 N ATOM 179 CA ILE A 10 -4.232 -2.876 0.979 1.00 0.00 C ATOM 180 C ILE A 10 -3.176 -2.789 2.077 1.00 0.00 C ATOM 181 O ILE A 10 -1.976 -2.838 1.807 1.00 0.00 O ATOM 182 CB ILE A 10 -4.794 -1.466 0.689 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.720 -1.506 -0.528 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.663 -0.468 0.468 1.00 0.00 C ATOM 185 CD1 ILE A 10 -4.996 -1.778 -1.830 1.00 0.00 C ATOM 0 H ILE A 10 -6.177 -3.360 1.569 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.768 -3.260 0.070 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.370 -1.139 1.555 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.476 -2.276 -0.374 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.246 -0.554 -0.606 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.082 0.518 0.266 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.040 -0.421 1.361 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.058 -0.786 -0.381 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.714 -1.792 -2.650 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.259 -0.995 -2.007 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.493 -2.743 -1.772 1.00 0.00 H new ATOM 197 N ARG A 11 -3.632 -2.656 3.316 1.00 0.00 N ATOM 198 CA ARG A 11 -2.736 -2.554 4.462 1.00 0.00 C ATOM 199 C ARG A 11 -1.713 -3.689 4.481 1.00 0.00 C ATOM 200 O ARG A 11 -0.644 -3.559 5.078 1.00 0.00 O ATOM 201 CB ARG A 11 -3.538 -2.549 5.765 1.00 0.00 C ATOM 202 CG ARG A 11 -3.051 -1.522 6.775 1.00 0.00 C ATOM 203 CD ARG A 11 -3.260 -0.103 6.271 1.00 0.00 C ATOM 204 NE ARG A 11 -3.193 0.879 7.351 1.00 0.00 N ATOM 205 CZ ARG A 11 -2.054 1.322 7.879 1.00 0.00 C ATOM 206 NH1 ARG A 11 -0.887 0.875 7.432 1.00 0.00 N ATOM 207 NH2 ARG A 11 -2.082 2.218 8.856 1.00 0.00 N ATOM 0 H ARG A 11 -4.623 -2.616 3.554 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.191 -1.614 4.371 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.586 -2.353 5.536 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.490 -3.540 6.215 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.582 -1.657 7.717 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.993 -1.685 6.979 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.503 0.130 5.522 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.229 -0.033 5.778 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.069 1.246 7.722 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.859 0.187 6.679 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.018 1.219 7.841 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.976 2.567 9.202 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.210 2.558 9.261 1.00 0.00 H new ATOM 221 N THR A 12 -2.037 -4.795 3.819 1.00 0.00 N ATOM 222 CA THR A 12 -1.131 -5.933 3.759 1.00 0.00 C ATOM 223 C THR A 12 -0.085 -5.691 2.686 1.00 0.00 C ATOM 224 O THR A 12 1.117 -5.809 2.928 1.00 0.00 O ATOM 225 CB THR A 12 -1.897 -7.225 3.466 1.00 0.00 C ATOM 226 OG1 THR A 12 -2.435 -7.204 2.157 1.00 0.00 O ATOM 227 CG2 THR A 12 -3.040 -7.473 4.428 1.00 0.00 C ATOM 0 H THR A 12 -2.916 -4.926 3.319 1.00 0.00 H new ATOM 0 HA THR A 12 -0.641 -6.042 4.727 1.00 0.00 H new ATOM 0 HB THR A 12 -1.166 -8.026 3.579 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.020 -6.424 2.056 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.541 -8.404 4.165 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.652 -7.544 5.444 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.751 -6.649 4.369 1.00 0.00 H new ATOM 235 N VAL A 13 -0.558 -5.330 1.503 1.00 0.00 N ATOM 236 CA VAL A 13 0.315 -5.043 0.387 1.00 0.00 C ATOM 237 C VAL A 13 1.190 -3.839 0.703 1.00 0.00 C ATOM 238 O VAL A 13 2.350 -3.773 0.297 1.00 0.00 O ATOM 239 CB VAL A 13 -0.484 -4.758 -0.896 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.449 -4.605 -2.087 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.504 -5.859 -1.149 1.00 0.00 C ATOM 0 H VAL A 13 -1.552 -5.230 1.295 1.00 0.00 H new ATOM 0 HA VAL A 13 0.936 -5.924 0.222 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.022 -3.819 -0.762 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.136 -4.404 -2.984 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.135 -3.777 -1.908 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.018 -5.524 -2.224 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.059 -5.639 -2.061 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.989 -6.814 -1.259 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.196 -5.915 -0.308 1.00 0.00 H new ATOM 251 N ILE A 14 0.620 -2.884 1.435 1.00 0.00 N ATOM 252 CA ILE A 14 1.341 -1.680 1.810 1.00 0.00 C ATOM 253 C ILE A 14 2.458 -1.997 2.800 1.00 0.00 C ATOM 254 O ILE A 14 3.575 -1.494 2.676 1.00 0.00 O ATOM 255 CB ILE A 14 0.395 -0.621 2.417 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.623 -0.157 1.373 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.184 0.568 2.953 1.00 0.00 C ATOM 258 CD1 ILE A 14 -0.007 0.623 0.231 1.00 0.00 C ATOM 0 H ILE A 14 -0.340 -2.925 1.778 1.00 0.00 H new ATOM 0 HA ILE A 14 1.779 -1.272 0.899 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.140 -1.078 3.249 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.140 -1.028 0.970 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.375 0.463 1.861 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.496 1.300 3.375 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.873 0.229 3.727 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.748 1.026 2.141 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.787 0.919 -0.470 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.486 1.513 0.622 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.724 -0.001 -0.283 1.00 0.00 H new ATOM 308 N ASN A 18 5.455 -0.906 0.938 1.00 0.00 N ATOM 309 CA ASN A 18 5.767 0.433 1.420 1.00 0.00 C ATOM 310 C ASN A 18 6.541 0.382 2.736 1.00 0.00 C ATOM 311 O ASN A 18 6.567 1.358 3.486 1.00 0.00 O ATOM 312 CB ASN A 18 4.482 1.241 1.601 1.00 0.00 C ATOM 313 CG ASN A 18 4.048 1.934 0.326 1.00 0.00 C ATOM 314 OD1 ASN A 18 4.435 1.535 -0.775 1.00 0.00 O ATOM 315 ND2 ASN A 18 3.240 2.978 0.464 1.00 0.00 N ATOM 0 HA ASN A 18 6.396 0.920 0.675 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.685 0.579 1.940 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.632 1.986 2.383 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.915 3.484 -0.360 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.944 3.274 1.394 1.00 0.00 H new ATOM 322 N LEU A 19 7.177 -0.754 3.007 1.00 0.00 N ATOM 323 CA LEU A 19 7.954 -0.917 4.232 1.00 0.00 C ATOM 324 C LEU A 19 9.386 -0.422 4.038 1.00 0.00 C ATOM 325 O LEU A 19 10.100 -0.169 5.007 1.00 0.00 O ATOM 326 CB LEU A 19 7.963 -2.384 4.679 1.00 0.00 C ATOM 327 CG LEU A 19 8.090 -3.415 3.556 1.00 0.00 C ATOM 328 CD1 LEU A 19 9.292 -3.109 2.676 1.00 0.00 C ATOM 329 CD2 LEU A 19 8.199 -4.818 4.135 1.00 0.00 C ATOM 0 H LEU A 19 7.170 -1.572 2.398 1.00 0.00 H new ATOM 0 HA LEU A 19 7.481 -0.317 5.009 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.789 -2.528 5.376 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.043 -2.583 5.229 1.00 0.00 H new ATOM 0 HG LEU A 19 7.193 -3.361 2.939 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.363 -3.855 1.884 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.176 -2.120 2.233 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.200 -3.133 3.279 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.289 -5.540 3.324 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.079 -4.880 4.775 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.307 -5.040 4.721 1.00 0.00 H new ATOM 341 N TYR A 20 9.797 -0.282 2.780 1.00 0.00 N ATOM 342 CA TYR A 20 11.138 0.186 2.460 1.00 0.00 C ATOM 343 C TYR A 20 11.084 1.291 1.410 1.00 0.00 C ATOM 344 O TYR A 20 11.667 2.359 1.587 1.00 0.00 O ATOM 345 CB TYR A 20 11.999 -0.973 1.954 1.00 0.00 C ATOM 346 CG TYR A 20 13.447 -0.600 1.725 1.00 0.00 C ATOM 347 CD1 TYR A 20 13.812 0.233 0.676 1.00 0.00 C ATOM 348 CD2 TYR A 20 14.447 -1.079 2.562 1.00 0.00 C ATOM 349 CE1 TYR A 20 15.135 0.576 0.463 1.00 0.00 C ATOM 350 CE2 TYR A 20 15.771 -0.739 2.358 1.00 0.00 C ATOM 351 CZ TYR A 20 16.109 0.087 1.308 1.00 0.00 C ATOM 352 OH TYR A 20 17.427 0.428 1.102 1.00 0.00 O ATOM 0 H TYR A 20 9.217 -0.487 1.966 1.00 0.00 H new ATOM 0 HA TYR A 20 11.585 0.589 3.369 1.00 0.00 H new ATOM 0 HB2 TYR A 20 11.953 -1.790 2.674 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.577 -1.347 1.021 1.00 0.00 H new ATOM 0 HD1 TYR A 20 13.050 0.620 0.015 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.186 -1.727 3.385 1.00 0.00 H new ATOM 0 HE1 TYR A 20 15.403 1.222 -0.360 1.00 0.00 H new ATOM 0 HE2 TYR A 20 16.537 -1.119 3.018 1.00 0.00 H new ATOM 0 HH TYR A 20 17.986 0.002 1.785 1.00 0.00 H new ATOM 362 N ARG A 21 10.376 1.022 0.318 1.00 0.00 N ATOM 363 CA ARG A 21 10.239 1.988 -0.762 1.00 0.00 C ATOM 364 C ARG A 21 9.624 3.286 -0.254 1.00 0.00 C ATOM 365 O ARG A 21 10.074 4.379 -0.602 1.00 0.00 O ATOM 366 CB ARG A 21 9.380 1.411 -1.887 1.00 0.00 C ATOM 367 CG ARG A 21 9.883 0.076 -2.418 1.00 0.00 C ATOM 368 CD ARG A 21 11.070 0.254 -3.351 1.00 0.00 C ATOM 369 NE ARG A 21 12.284 -0.358 -2.816 1.00 0.00 N ATOM 370 CZ ARG A 21 13.338 -0.688 -3.560 1.00 0.00 C ATOM 371 NH1 ARG A 21 13.333 -0.466 -4.868 1.00 0.00 N ATOM 372 NH2 ARG A 21 14.400 -1.242 -2.992 1.00 0.00 N ATOM 0 H ARG A 21 9.888 0.141 0.159 1.00 0.00 H new ATOM 0 HA ARG A 21 11.234 2.204 -1.150 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.359 1.287 -1.525 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.343 2.127 -2.708 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.169 -0.563 -1.583 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.077 -0.432 -2.947 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.838 -0.187 -4.320 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.243 1.317 -3.518 1.00 0.00 H new ATOM 0 HE ARG A 21 12.327 -0.543 -1.814 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.518 -0.040 -5.310 1.00 0.00 H new ATOM 0 HH12 ARG A 21 14.144 -0.721 -5.432 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.409 -1.415 -1.987 1.00 0.00 H new ATOM 0 HH22 ARG A 21 15.208 -1.495 -3.560 1.00 0.00 H new ATOM 386 N ALA A 22 8.592 3.157 0.573 1.00 0.00 N ATOM 387 CA ALA A 22 7.911 4.316 1.134 1.00 0.00 C ATOM 388 C ALA A 22 8.709 4.921 2.283 1.00 0.00 C ATOM 389 O ALA A 22 8.961 6.126 2.310 1.00 0.00 O ATOM 390 CB ALA A 22 6.517 3.930 1.606 1.00 0.00 C ATOM 0 H ALA A 22 8.209 2.259 0.869 1.00 0.00 H new ATOM 0 HA ALA A 22 7.825 5.069 0.351 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.019 4.805 2.023 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.939 3.551 0.763 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.593 3.157 2.371 1.00 0.00 H new ATOM 396 N ILE A 23 9.104 4.077 3.233 1.00 0.00 N ATOM 397 CA ILE A 23 9.872 4.526 4.387 1.00 0.00 C ATOM 398 C ILE A 23 11.075 5.362 3.960 1.00 0.00 C ATOM 399 O ILE A 23 11.324 6.436 4.506 1.00 0.00 O ATOM 400 CB ILE A 23 10.362 3.337 5.239 1.00 0.00 C ATOM 401 CG1 ILE A 23 9.194 2.418 5.601 1.00 0.00 C ATOM 402 CG2 ILE A 23 11.058 3.834 6.498 1.00 0.00 C ATOM 403 CD1 ILE A 23 8.043 3.136 6.276 1.00 0.00 C ATOM 0 H ILE A 23 8.903 3.077 3.224 1.00 0.00 H new ATOM 0 HA ILE A 23 9.202 5.141 4.988 1.00 0.00 H new ATOM 0 HB ILE A 23 11.080 2.766 4.650 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.828 1.935 4.695 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.555 1.628 6.260 1.00 0.00 H new ATOM 0 HG21 ILE A 23 11.397 2.982 7.087 1.00 0.00 H new ATOM 0 HG22 ILE A 23 11.915 4.448 6.222 1.00 0.00 H new ATOM 0 HG23 ILE A 23 10.361 4.429 7.088 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.252 2.422 6.503 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.393 3.596 7.200 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.655 3.908 5.611 1.00 0.00 H new ATOM 415 N LYS A 24 11.813 4.858 2.979 1.00 0.00 N ATOM 416 CA LYS A 24 12.991 5.547 2.471 1.00 0.00 C ATOM 417 C LYS A 24 12.654 6.977 2.055 1.00 0.00 C ATOM 418 O LYS A 24 13.483 7.880 2.172 1.00 0.00 O ATOM 419 CB LYS A 24 13.582 4.783 1.285 1.00 0.00 C ATOM 420 CG LYS A 24 14.686 3.814 1.676 1.00 0.00 C ATOM 421 CD LYS A 24 16.017 4.525 1.847 1.00 0.00 C ATOM 422 CE LYS A 24 16.968 3.726 2.724 1.00 0.00 C ATOM 423 NZ LYS A 24 16.612 3.826 4.167 1.00 0.00 N ATOM 0 H LYS A 24 11.615 3.970 2.518 1.00 0.00 H new ATOM 0 HA LYS A 24 13.729 5.588 3.272 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.786 4.231 0.785 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.976 5.498 0.563 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.418 3.312 2.606 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.781 3.042 0.913 1.00 0.00 H new ATOM 0 HD2 LYS A 24 16.472 4.688 0.870 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.852 5.507 2.289 1.00 0.00 H new ATOM 0 HE2 LYS A 24 16.951 2.680 2.418 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.986 4.085 2.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.358 3.382 4.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.520 4.827 4.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 15.709 3.338 4.336 1.00 0.00 H new ATOM 437 N LYS A 25 11.433 7.173 1.569 1.00 0.00 N ATOM 438 CA LYS A 25 10.986 8.491 1.134 1.00 0.00 C ATOM 439 C LYS A 25 9.974 9.075 2.117 1.00 0.00 C ATOM 440 O LYS A 25 8.894 9.517 1.727 1.00 0.00 O ATOM 441 CB LYS A 25 10.368 8.406 -0.265 1.00 0.00 C ATOM 442 CG LYS A 25 11.380 8.569 -1.386 1.00 0.00 C ATOM 443 CD LYS A 25 11.878 10.004 -1.481 1.00 0.00 C ATOM 444 CE LYS A 25 13.090 10.112 -2.392 1.00 0.00 C ATOM 445 NZ LYS A 25 14.088 11.088 -1.874 1.00 0.00 N ATOM 0 H LYS A 25 10.735 6.436 1.466 1.00 0.00 H new ATOM 0 HA LYS A 25 11.854 9.150 1.101 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.868 7.444 -0.375 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.602 9.176 -0.363 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.224 7.900 -1.216 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.926 8.276 -2.333 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.080 10.643 -1.858 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.135 10.368 -0.486 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.558 9.133 -2.492 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.769 10.415 -3.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 14.899 11.133 -2.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.649 12.028 -1.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 14.413 10.786 -0.934 1.00 0.00 H new