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 82:sc= 0.456 USER MOD Single : A 18 ASN : amide:sc= -2.76! C(o=-2.8!,f=-5.1!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -134:sc= 0 (180deg=-0.248) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N TRP A 6 -9.982 -1.019 -0.709 1.00 0.00 N ATOM 106 CA TRP A 6 -9.688 -2.025 0.305 1.00 0.00 C ATOM 107 C TRP A 6 -8.952 -1.398 1.490 1.00 0.00 C ATOM 108 O TRP A 6 -7.997 -0.644 1.305 1.00 0.00 O ATOM 109 CB TRP A 6 -8.855 -3.164 -0.287 1.00 0.00 C ATOM 110 CG TRP A 6 -9.240 -3.531 -1.690 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.426 -3.266 -2.311 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.436 -4.235 -2.643 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.407 -3.758 -3.593 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.197 -4.358 -3.821 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.146 -4.772 -2.616 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -8.710 -4.996 -4.960 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -6.664 -5.406 -3.747 1.00 0.00 C ATOM 118 CH2 TRP A 6 -7.445 -5.511 -4.905 1.00 0.00 C ATOM 0 HA TRP A 6 -10.635 -2.433 0.658 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -7.803 -2.878 -0.272 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -8.955 -4.043 0.349 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.258 -2.745 -1.860 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.170 -3.688 -4.266 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.536 -4.693 -1.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.310 -5.081 -5.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.669 -5.827 -3.737 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.039 -6.009 -5.773 1.00 0.00 H new ATOM 129 N PRO A 7 -9.398 -1.684 2.727 1.00 0.00 N ATOM 130 CA PRO A 7 -8.789 -1.132 3.930 1.00 0.00 C ATOM 131 C PRO A 7 -7.636 -1.970 4.478 1.00 0.00 C ATOM 132 O PRO A 7 -6.522 -1.473 4.640 1.00 0.00 O ATOM 133 CB PRO A 7 -9.951 -1.122 4.920 1.00 0.00 C ATOM 134 CG PRO A 7 -10.858 -2.234 4.492 1.00 0.00 C ATOM 135 CD PRO A 7 -10.542 -2.554 3.049 1.00 0.00 C ATOM 0 HA PRO A 7 -8.340 -0.157 3.738 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.598 -1.275 5.940 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.471 -0.164 4.904 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.709 -3.112 5.120 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.902 -1.939 4.599 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.290 -3.607 2.921 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.393 -2.349 2.400 1.00 0.00 H new ATOM 143 N LEU A 8 -7.909 -3.237 4.778 1.00 0.00 N ATOM 144 CA LEU A 8 -6.891 -4.126 5.325 1.00 0.00 C ATOM 145 C LEU A 8 -6.157 -4.871 4.220 1.00 0.00 C ATOM 146 O LEU A 8 -4.963 -5.154 4.335 1.00 0.00 O ATOM 147 CB LEU A 8 -7.524 -5.126 6.295 1.00 0.00 C ATOM 148 CG LEU A 8 -8.821 -5.774 5.803 1.00 0.00 C ATOM 149 CD1 LEU A 8 -8.823 -7.265 6.102 1.00 0.00 C ATOM 150 CD2 LEU A 8 -10.028 -5.100 6.441 1.00 0.00 C ATOM 0 H LEU A 8 -8.824 -3.669 4.652 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.168 -3.513 5.862 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.800 -5.913 6.506 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.725 -4.617 7.238 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.882 -5.642 4.723 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.753 -7.707 5.744 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.980 -7.738 5.599 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.737 -7.421 7.177 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.942 -5.573 6.080 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.971 -5.201 7.525 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.037 -4.043 6.175 1.00 0.00 H new ATOM 162 N VAL A 9 -6.875 -5.191 3.151 1.00 0.00 N ATOM 163 CA VAL A 9 -6.295 -5.905 2.028 1.00 0.00 C ATOM 164 C VAL A 9 -5.018 -5.230 1.540 1.00 0.00 C ATOM 165 O VAL A 9 -3.935 -5.813 1.591 1.00 0.00 O ATOM 166 CB VAL A 9 -7.290 -6.011 0.862 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.746 -6.926 -0.220 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.647 -6.502 1.354 1.00 0.00 C ATOM 0 H VAL A 9 -7.864 -4.965 3.041 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.052 -6.907 2.382 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.425 -5.018 0.434 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.464 -6.989 -1.038 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.804 -6.526 -0.594 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.579 -7.920 0.194 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.336 -6.570 0.512 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.534 -7.485 1.811 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.042 -5.803 2.091 1.00 0.00 H new ATOM 178 N ILE A 10 -5.155 -3.998 1.073 1.00 0.00 N ATOM 179 CA ILE A 10 -4.018 -3.239 0.579 1.00 0.00 C ATOM 180 C ILE A 10 -2.984 -3.029 1.683 1.00 0.00 C ATOM 181 O ILE A 10 -1.781 -3.014 1.424 1.00 0.00 O ATOM 182 CB ILE A 10 -4.453 -1.870 0.012 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.412 -2.069 -1.163 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.242 -1.053 -0.422 1.00 0.00 C ATOM 185 CD1 ILE A 10 -6.354 -0.904 -1.377 1.00 0.00 C ATOM 0 H ILE A 10 -6.045 -3.502 1.026 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.570 -3.820 -0.227 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.968 -1.319 0.799 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.832 -2.229 -2.072 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.997 -2.973 -0.995 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.574 -0.093 -0.818 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.590 -0.886 0.435 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.695 -1.595 -1.194 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.005 -1.114 -2.226 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.960 -0.757 -0.483 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.777 -0.001 -1.577 1.00 0.00 H new ATOM 197 N ARG A 11 -3.464 -2.870 2.914 1.00 0.00 N ATOM 198 CA ARG A 11 -2.588 -2.663 4.061 1.00 0.00 C ATOM 199 C ARG A 11 -1.506 -3.738 4.139 1.00 0.00 C ATOM 200 O ARG A 11 -0.457 -3.531 4.748 1.00 0.00 O ATOM 201 CB ARG A 11 -3.402 -2.648 5.355 1.00 0.00 C ATOM 202 CG ARG A 11 -2.657 -2.042 6.535 1.00 0.00 C ATOM 203 CD ARG A 11 -3.569 -1.174 7.390 1.00 0.00 C ATOM 204 NE ARG A 11 -3.116 0.214 7.436 1.00 0.00 N ATOM 205 CZ ARG A 11 -3.513 1.093 8.353 1.00 0.00 C ATOM 206 NH1 ARG A 11 -4.370 0.733 9.301 1.00 0.00 N ATOM 207 NH2 ARG A 11 -3.052 2.336 8.323 1.00 0.00 N ATOM 0 H ARG A 11 -4.458 -2.881 3.142 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.098 -1.698 3.933 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.322 -2.087 5.190 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.692 -3.669 5.604 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.234 -2.839 7.147 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.822 -1.444 6.170 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.583 -1.212 6.992 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.609 -1.576 8.402 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.457 0.528 6.724 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.728 -0.222 9.329 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.671 1.411 10.001 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.393 2.618 7.597 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.356 3.010 9.026 1.00 0.00 H new ATOM 221 N THR A 12 -1.760 -4.881 3.508 1.00 0.00 N ATOM 222 CA THR A 12 -0.799 -5.974 3.499 1.00 0.00 C ATOM 223 C THR A 12 0.281 -5.692 2.472 1.00 0.00 C ATOM 224 O THR A 12 1.474 -5.712 2.778 1.00 0.00 O ATOM 225 CB THR A 12 -1.495 -7.299 3.183 1.00 0.00 C ATOM 226 OG1 THR A 12 -2.771 -7.355 3.797 1.00 0.00 O ATOM 227 CG2 THR A 12 -0.712 -8.511 3.643 1.00 0.00 C ATOM 0 H THR A 12 -2.622 -5.072 2.998 1.00 0.00 H new ATOM 0 HA THR A 12 -0.345 -6.054 4.487 1.00 0.00 H new ATOM 0 HB THR A 12 -1.577 -7.329 2.097 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.423 -6.880 3.240 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.261 -9.417 3.388 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.260 -8.525 3.150 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.570 -8.464 4.723 1.00 0.00 H new ATOM 235 N VAL A 13 -0.154 -5.404 1.254 1.00 0.00 N ATOM 236 CA VAL A 13 0.757 -5.086 0.173 1.00 0.00 C ATOM 237 C VAL A 13 1.575 -3.853 0.529 1.00 0.00 C ATOM 238 O VAL A 13 2.745 -3.741 0.165 1.00 0.00 O ATOM 239 CB VAL A 13 -0.001 -4.825 -1.141 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.974 -4.622 -2.292 1.00 0.00 C ATOM 241 CG2 VAL A 13 -0.963 -5.964 -1.439 1.00 0.00 C ATOM 0 H VAL A 13 -1.140 -5.385 0.992 1.00 0.00 H new ATOM 0 HA VAL A 13 1.415 -5.943 0.031 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.583 -3.911 -1.026 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.418 -4.439 -3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.615 -3.767 -2.079 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.588 -5.515 -2.411 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.489 -5.761 -2.372 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.406 -6.896 -1.532 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.685 -6.053 -0.627 1.00 0.00 H new ATOM 251 N ILE A 14 0.940 -2.930 1.247 1.00 0.00 N ATOM 252 CA ILE A 14 1.598 -1.703 1.661 1.00 0.00 C ATOM 253 C ILE A 14 2.798 -2.006 2.551 1.00 0.00 C ATOM 254 O ILE A 14 3.866 -1.413 2.399 1.00 0.00 O ATOM 255 CB ILE A 14 0.625 -0.762 2.408 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.511 -0.329 1.483 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.361 0.458 2.949 1.00 0.00 C ATOM 258 CD1 ILE A 14 -1.762 0.096 2.222 1.00 0.00 C ATOM 0 H ILE A 14 -0.030 -3.013 1.552 1.00 0.00 H new ATOM 0 HA ILE A 14 1.939 -1.200 0.756 1.00 0.00 H new ATOM 0 HB ILE A 14 0.201 -1.308 3.251 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.167 0.497 0.861 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.757 -1.152 0.812 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.657 1.106 3.471 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.139 0.136 3.641 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.814 1.006 2.123 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.527 0.390 1.503 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.130 -0.736 2.823 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.531 0.940 2.872 1.00 0.00 H new ATOM 308 N ASN A 18 5.048 -0.886 -0.335 1.00 0.00 N ATOM 309 CA ASN A 18 5.030 0.543 -0.050 1.00 0.00 C ATOM 310 C ASN A 18 6.086 0.914 0.989 1.00 0.00 C ATOM 311 O ASN A 18 6.491 2.073 1.087 1.00 0.00 O ATOM 312 CB ASN A 18 3.645 0.966 0.437 1.00 0.00 C ATOM 313 CG ASN A 18 2.681 1.219 -0.707 1.00 0.00 C ATOM 314 OD1 ASN A 18 2.327 2.362 -0.993 1.00 0.00 O ATOM 315 ND2 ASN A 18 2.253 0.150 -1.367 1.00 0.00 N ATOM 0 HA ASN A 18 5.263 1.073 -0.974 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.239 0.190 1.086 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.735 1.870 1.039 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.604 0.258 -2.146 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.573 -0.779 -1.095 1.00 0.00 H new ATOM 322 N LEU A 19 6.530 -0.073 1.763 1.00 0.00 N ATOM 323 CA LEU A 19 7.539 0.153 2.794 1.00 0.00 C ATOM 324 C LEU A 19 8.776 0.840 2.215 1.00 0.00 C ATOM 325 O LEU A 19 9.534 1.483 2.941 1.00 0.00 O ATOM 326 CB LEU A 19 7.936 -1.172 3.448 1.00 0.00 C ATOM 327 CG LEU A 19 7.096 -1.570 4.663 1.00 0.00 C ATOM 328 CD1 LEU A 19 7.566 -2.905 5.222 1.00 0.00 C ATOM 329 CD2 LEU A 19 7.160 -0.491 5.732 1.00 0.00 C ATOM 0 H LEU A 19 6.206 -1.038 1.696 1.00 0.00 H new ATOM 0 HA LEU A 19 7.105 0.809 3.549 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.866 -1.964 2.702 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.981 -1.111 3.752 1.00 0.00 H new ATOM 0 HG LEU A 19 6.059 -1.677 4.345 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.957 -3.172 6.086 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.468 -3.675 4.457 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.610 -2.825 5.525 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.557 -0.791 6.589 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.194 -0.352 6.047 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.775 0.445 5.328 1.00 0.00 H new ATOM 341 N TYR A 20 8.977 0.696 0.909 1.00 0.00 N ATOM 342 CA TYR A 20 10.121 1.305 0.242 1.00 0.00 C ATOM 343 C TYR A 20 9.668 2.159 -0.940 1.00 0.00 C ATOM 344 O TYR A 20 9.971 3.351 -1.010 1.00 0.00 O ATOM 345 CB TYR A 20 11.094 0.223 -0.234 1.00 0.00 C ATOM 346 CG TYR A 20 12.501 0.400 0.290 1.00 0.00 C ATOM 347 CD1 TYR A 20 12.856 -0.055 1.553 1.00 0.00 C ATOM 348 CD2 TYR A 20 13.475 1.024 -0.481 1.00 0.00 C ATOM 349 CE1 TYR A 20 14.141 0.106 2.035 1.00 0.00 C ATOM 350 CE2 TYR A 20 14.764 1.188 -0.006 1.00 0.00 C ATOM 351 CZ TYR A 20 15.090 0.727 1.252 1.00 0.00 C ATOM 352 OH TYR A 20 16.371 0.890 1.730 1.00 0.00 O ATOM 0 H TYR A 20 8.363 0.163 0.293 1.00 0.00 H new ATOM 0 HA TYR A 20 10.630 1.950 0.958 1.00 0.00 H new ATOM 0 HB2 TYR A 20 10.720 -0.752 0.077 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.119 0.222 -1.324 1.00 0.00 H new ATOM 0 HD1 TYR A 20 12.115 -0.543 2.169 1.00 0.00 H new ATOM 0 HD2 TYR A 20 13.221 1.386 -1.466 1.00 0.00 H new ATOM 0 HE1 TYR A 20 14.400 -0.253 3.020 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.510 1.674 -0.617 1.00 0.00 H new ATOM 0 HH TYR A 20 16.917 1.345 1.055 1.00 0.00 H new ATOM 362 N ARG A 21 8.946 1.539 -1.866 1.00 0.00 N ATOM 363 CA ARG A 21 8.455 2.231 -3.049 1.00 0.00 C ATOM 364 C ARG A 21 7.593 3.432 -2.673 1.00 0.00 C ATOM 365 O ARG A 21 7.576 4.440 -3.381 1.00 0.00 O ATOM 366 CB ARG A 21 7.651 1.270 -3.928 1.00 0.00 C ATOM 367 CG ARG A 21 7.635 1.660 -5.398 1.00 0.00 C ATOM 368 CD ARG A 21 8.375 0.645 -6.255 1.00 0.00 C ATOM 369 NE ARG A 21 7.465 -0.315 -6.877 1.00 0.00 N ATOM 370 CZ ARG A 21 6.737 -0.053 -7.959 1.00 0.00 C ATOM 371 NH1 ARG A 21 6.804 1.138 -8.543 1.00 0.00 N ATOM 372 NH2 ARG A 21 5.937 -0.984 -8.461 1.00 0.00 N ATOM 0 H ARG A 21 8.687 0.553 -1.819 1.00 0.00 H new ATOM 0 HA ARG A 21 9.319 2.594 -3.605 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.067 0.267 -3.831 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.626 1.226 -3.561 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.604 1.744 -5.741 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.092 2.642 -5.519 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.937 1.166 -7.030 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.100 0.111 -5.640 1.00 0.00 H new ATOM 0 HE ARG A 21 7.383 -1.241 -6.456 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.417 1.859 -8.162 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.243 1.332 -9.372 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.880 -1.901 -8.017 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.379 -0.783 -9.291 1.00 0.00 H new ATOM 386 N ALA A 22 6.874 3.321 -1.561 1.00 0.00 N ATOM 387 CA ALA A 22 6.009 4.400 -1.101 1.00 0.00 C ATOM 388 C ALA A 22 6.753 5.351 -0.171 1.00 0.00 C ATOM 389 O ALA A 22 6.692 6.570 -0.337 1.00 0.00 O ATOM 390 CB ALA A 22 4.780 3.833 -0.407 1.00 0.00 C ATOM 0 H ALA A 22 6.873 2.495 -0.962 1.00 0.00 H new ATOM 0 HA ALA A 22 5.691 4.969 -1.974 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.143 4.651 -0.069 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.225 3.206 -1.105 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.090 3.236 0.451 1.00 0.00 H new ATOM 396 N ILE A 23 7.453 4.790 0.810 1.00 0.00 N ATOM 397 CA ILE A 23 8.203 5.593 1.766 1.00 0.00 C ATOM 398 C ILE A 23 9.147 6.558 1.055 1.00 0.00 C ATOM 399 O ILE A 23 9.276 7.717 1.446 1.00 0.00 O ATOM 400 CB ILE A 23 9.014 4.707 2.735 1.00 0.00 C ATOM 401 CG1 ILE A 23 8.089 3.726 3.457 1.00 0.00 C ATOM 402 CG2 ILE A 23 9.769 5.566 3.741 1.00 0.00 C ATOM 403 CD1 ILE A 23 6.967 4.400 4.218 1.00 0.00 C ATOM 0 H ILE A 23 7.516 3.783 0.963 1.00 0.00 H new ATOM 0 HA ILE A 23 7.473 6.165 2.339 1.00 0.00 H new ATOM 0 HB ILE A 23 9.741 4.138 2.156 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.661 3.039 2.727 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.679 3.127 4.151 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.335 4.924 4.416 1.00 0.00 H new ATOM 0 HG22 ILE A 23 10.453 6.229 3.212 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.060 6.161 4.316 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.352 3.643 4.705 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.387 5.066 4.972 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.353 4.977 3.526 1.00 0.00 H new ATOM 415 N LYS A 24 9.802 6.069 0.008 1.00 0.00 N ATOM 416 CA LYS A 24 10.732 6.881 -0.762 1.00 0.00 C ATOM 417 C LYS A 24 10.058 8.151 -1.271 1.00 0.00 C ATOM 418 O LYS A 24 10.699 9.191 -1.417 1.00 0.00 O ATOM 419 CB LYS A 24 11.290 6.078 -1.938 1.00 0.00 C ATOM 420 CG LYS A 24 10.228 5.653 -2.941 1.00 0.00 C ATOM 421 CD LYS A 24 10.837 4.895 -4.108 1.00 0.00 C ATOM 422 CE LYS A 24 11.219 5.833 -5.242 1.00 0.00 C ATOM 423 NZ LYS A 24 12.653 6.230 -5.175 1.00 0.00 N ATOM 0 H LYS A 24 9.704 5.110 -0.327 1.00 0.00 H new ATOM 0 HA LYS A 24 11.553 7.168 -0.105 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.044 6.675 -2.450 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.793 5.190 -1.555 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.488 5.026 -2.445 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.703 6.533 -3.312 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.720 4.352 -3.770 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.127 4.153 -4.472 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.021 5.347 -6.197 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.593 6.725 -5.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.736 7.257 -5.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.040 5.978 -4.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.186 5.733 -5.917 1.00 0.00 H new ATOM 437 N LYS A 25 8.759 8.058 -1.541 1.00 0.00 N ATOM 438 CA LYS A 25 7.995 9.197 -2.034 1.00 0.00 C ATOM 439 C LYS A 25 7.044 9.722 -0.963 1.00 0.00 C ATOM 440 O LYS A 25 5.972 10.241 -1.272 1.00 0.00 O ATOM 441 CB LYS A 25 7.206 8.805 -3.284 1.00 0.00 C ATOM 442 CG LYS A 25 7.997 8.946 -4.574 1.00 0.00 C ATOM 443 CD LYS A 25 7.259 8.326 -5.750 1.00 0.00 C ATOM 444 CE LYS A 25 6.508 9.375 -6.554 1.00 0.00 C ATOM 445 NZ LYS A 25 5.589 8.760 -7.550 1.00 0.00 N ATOM 0 H LYS A 25 8.214 7.204 -1.426 1.00 0.00 H new ATOM 0 HA LYS A 25 8.698 9.990 -2.289 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.873 7.772 -3.184 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.311 9.424 -3.347 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.183 10.001 -4.775 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.970 8.467 -4.460 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.970 7.811 -6.396 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.558 7.575 -5.386 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.937 10.010 -5.877 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.222 10.018 -7.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.096 9.509 -8.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.137 8.174 -8.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.891 8.167 -7.058 1.00 0.00 H new