USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 207 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 1 LEU N :NH3+ -164:sc= -1.15 (180deg=-1.9!) USER MOD Single : A 5 HIS : no HD1:sc= -1.82 K(o=-1.8,f=-0.41) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.836 K(o=0.84,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 48:sc= 0.055 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 9.439 -7.023 2.465 1.00 0.00 N ATOM 2 CA LEU A 1 10.829 -7.518 2.590 1.00 0.00 C ATOM 3 C LEU A 1 11.813 -6.357 2.488 1.00 0.00 C ATOM 4 O LEU A 1 12.730 -6.232 3.299 1.00 0.00 O ATOM 5 CB LEU A 1 11.149 -8.561 1.509 1.00 0.00 C ATOM 6 CG LEU A 1 10.222 -9.782 1.457 1.00 0.00 C ATOM 7 CD1 LEU A 1 8.982 -9.491 0.625 1.00 0.00 C ATOM 8 CD2 LEU A 1 10.965 -10.989 0.905 1.00 0.00 C ATOM 0 H1 LEU A 1 8.779 -7.753 2.800 1.00 0.00 H new ATOM 0 H2 LEU A 1 9.324 -6.163 3.038 1.00 0.00 H new ATOM 0 H3 LEU A 1 9.237 -6.804 1.469 1.00 0.00 H new ATOM 0 HA LEU A 1 10.926 -7.993 3.566 1.00 0.00 H new ATOM 0 HB2 LEU A 1 11.122 -8.068 0.537 1.00 0.00 H new ATOM 0 HB3 LEU A 1 12.170 -8.911 1.661 1.00 0.00 H new ATOM 0 HG LEU A 1 9.900 -10.007 2.474 1.00 0.00 H new ATOM 0 HD11 LEU A 1 8.342 -10.373 0.605 1.00 0.00 H new ATOM 0 HD12 LEU A 1 8.436 -8.657 1.065 1.00 0.00 H new ATOM 0 HD13 LEU A 1 9.278 -9.234 -0.392 1.00 0.00 H new ATOM 0 HD21 LEU A 1 10.293 -11.847 0.875 1.00 0.00 H new ATOM 0 HD22 LEU A 1 11.319 -10.769 -0.102 1.00 0.00 H new ATOM 0 HD23 LEU A 1 11.816 -11.217 1.547 1.00 0.00 H new ATOM 22 N ARG A 2 11.615 -5.507 1.488 1.00 0.00 N ATOM 23 CA ARG A 2 12.482 -4.357 1.279 1.00 0.00 C ATOM 24 C ARG A 2 11.751 -3.082 1.675 1.00 0.00 C ATOM 25 O ARG A 2 10.524 -3.078 1.740 1.00 0.00 O ATOM 26 CB ARG A 2 12.896 -4.274 -0.184 1.00 0.00 C ATOM 27 CG ARG A 2 14.280 -3.686 -0.411 1.00 0.00 C ATOM 28 CD ARG A 2 15.362 -4.511 0.277 1.00 0.00 C ATOM 29 NE ARG A 2 15.234 -5.942 -0.006 1.00 0.00 N ATOM 30 CZ ARG A 2 15.462 -6.903 0.892 1.00 0.00 C ATOM 31 NH1 ARG A 2 15.875 -6.592 2.116 1.00 0.00 N ATOM 32 NH2 ARG A 2 15.279 -8.177 0.561 1.00 0.00 N ATOM 0 H ARG A 2 10.859 -5.594 0.808 1.00 0.00 H new ATOM 0 HA ARG A 2 13.373 -4.470 1.896 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.864 -5.274 -0.616 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.165 -3.671 -0.723 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.484 -3.638 -1.481 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.307 -2.663 -0.035 1.00 0.00 H new ATOM 0 HD2 ARG A 2 16.343 -4.165 -0.050 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.309 -4.350 1.354 1.00 0.00 H new ATOM 0 HE ARG A 2 14.954 -6.221 -0.946 1.00 0.00 H new ATOM 0 HH11 ARG A 2 16.019 -5.615 2.373 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.048 -7.330 2.799 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.965 -8.420 -0.378 1.00 0.00 H new ATOM 0 HH22 ARG A 2 15.453 -8.912 1.246 1.00 0.00 H new ATOM 46 N LEU A 3 12.486 -2.006 1.907 1.00 0.00 N ATOM 47 CA LEU A 3 11.891 -0.783 2.426 1.00 0.00 C ATOM 48 C LEU A 3 10.879 -0.171 1.462 1.00 0.00 C ATOM 49 O LEU A 3 9.688 -0.098 1.765 1.00 0.00 O ATOM 50 CB LEU A 3 12.978 0.238 2.768 1.00 0.00 C ATOM 51 CG LEU A 3 12.467 1.616 3.191 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.480 1.494 4.339 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.628 2.516 3.578 1.00 0.00 C ATOM 0 H LEU A 3 13.492 -1.954 1.745 1.00 0.00 H new ATOM 0 HA LEU A 3 11.350 -1.054 3.333 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.594 -0.166 3.572 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.626 0.359 1.900 1.00 0.00 H new ATOM 0 HG LEU A 3 11.949 2.065 2.344 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.129 2.486 4.624 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.632 0.885 4.026 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.970 1.024 5.192 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.247 3.493 3.876 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.173 2.069 4.410 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.298 2.632 2.726 1.00 0.00 H new ATOM 65 N ILE A 4 11.350 0.246 0.301 1.00 0.00 N ATOM 66 CA ILE A 4 10.521 0.979 -0.652 1.00 0.00 C ATOM 67 C ILE A 4 9.349 0.135 -1.141 1.00 0.00 C ATOM 68 O ILE A 4 8.259 0.645 -1.398 1.00 0.00 O ATOM 69 CB ILE A 4 11.362 1.463 -1.846 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.350 2.532 -1.376 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.486 1.986 -2.975 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.690 3.808 -0.896 1.00 0.00 C ATOM 0 H ILE A 4 12.309 0.090 -0.011 1.00 0.00 H new ATOM 0 HA ILE A 4 10.116 1.847 -0.132 1.00 0.00 H new ATOM 0 HB ILE A 4 11.918 0.614 -2.244 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.957 2.122 -0.569 1.00 0.00 H new ATOM 0 HG13 ILE A 4 13.028 2.771 -2.195 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.116 2.319 -3.800 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.825 1.191 -3.321 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.889 2.823 -2.614 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.455 4.517 -0.580 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.106 4.243 -1.707 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.033 3.584 -0.055 1.00 0.00 H new ATOM 84 N HIS A 5 9.567 -1.166 -1.212 1.00 0.00 N ATOM 85 CA HIS A 5 8.555 -2.085 -1.719 1.00 0.00 C ATOM 86 C HIS A 5 7.490 -2.321 -0.658 1.00 0.00 C ATOM 87 O HIS A 5 6.363 -2.710 -0.962 1.00 0.00 O ATOM 88 CB HIS A 5 9.203 -3.405 -2.145 1.00 0.00 C ATOM 89 CG HIS A 5 10.327 -3.216 -3.117 1.00 0.00 C ATOM 90 ND1 HIS A 5 10.275 -3.610 -4.435 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.543 -2.647 -2.948 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.409 -3.289 -5.029 1.00 0.00 C ATOM 93 NE2 HIS A 5 12.191 -2.705 -4.148 1.00 0.00 N ATOM 0 H HIS A 5 10.437 -1.614 -0.925 1.00 0.00 H new ATOM 0 HA HIS A 5 8.078 -1.643 -2.594 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.577 -3.922 -1.261 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.445 -4.048 -2.594 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.930 -2.225 -2.032 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.653 -3.475 -6.064 1.00 0.00 H new ATOM 0 HE2 HIS A 5 13.130 -2.352 -4.332 1.00 0.00 H new ATOM 102 N ALA A 6 7.856 -2.057 0.587 1.00 0.00 N ATOM 103 CA ALA A 6 6.927 -2.141 1.693 1.00 0.00 C ATOM 104 C ALA A 6 6.204 -0.820 1.824 1.00 0.00 C ATOM 105 O ALA A 6 5.010 -0.774 2.106 1.00 0.00 O ATOM 106 CB ALA A 6 7.661 -2.473 2.981 1.00 0.00 C ATOM 0 H ALA A 6 8.801 -1.780 0.854 1.00 0.00 H new ATOM 0 HA ALA A 6 6.206 -2.936 1.503 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.947 -2.532 3.802 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.170 -3.431 2.873 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.394 -1.695 3.193 1.00 0.00 H new ATOM 112 N VAL A 7 6.960 0.251 1.603 1.00 0.00 N ATOM 113 CA VAL A 7 6.425 1.600 1.605 1.00 0.00 C ATOM 114 C VAL A 7 5.295 1.740 0.608 1.00 0.00 C ATOM 115 O VAL A 7 4.174 2.088 0.965 1.00 0.00 O ATOM 116 CB VAL A 7 7.522 2.632 1.263 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.922 3.967 0.831 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.446 2.816 2.447 1.00 0.00 C ATOM 0 H VAL A 7 7.962 0.203 1.418 1.00 0.00 H new ATOM 0 HA VAL A 7 6.047 1.792 2.609 1.00 0.00 H new ATOM 0 HB VAL A 7 8.098 2.248 0.421 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.724 4.668 0.598 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.302 3.818 -0.053 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.311 4.370 1.639 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.217 3.545 2.197 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.873 3.172 3.303 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.915 1.863 2.694 1.00 0.00 H new ATOM 128 N ARG A 8 5.601 1.461 -0.642 1.00 0.00 N ATOM 129 CA ARG A 8 4.646 1.636 -1.714 1.00 0.00 C ATOM 130 C ARG A 8 3.438 0.737 -1.515 1.00 0.00 C ATOM 131 O ARG A 8 2.300 1.184 -1.625 1.00 0.00 O ATOM 132 CB ARG A 8 5.332 1.373 -3.044 1.00 0.00 C ATOM 133 CG ARG A 8 6.396 2.411 -3.362 1.00 0.00 C ATOM 134 CD ARG A 8 7.052 2.148 -4.709 1.00 0.00 C ATOM 135 NE ARG A 8 6.082 2.162 -5.804 1.00 0.00 N ATOM 136 CZ ARG A 8 6.339 1.727 -7.037 1.00 0.00 C ATOM 137 NH1 ARG A 8 7.549 1.284 -7.353 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.386 1.756 -7.961 1.00 0.00 N ATOM 0 H ARG A 8 6.511 1.110 -0.941 1.00 0.00 H new ATOM 0 HA ARG A 8 4.279 2.662 -1.710 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.788 0.383 -3.025 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.586 1.365 -3.839 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.947 3.404 -3.363 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.155 2.406 -2.580 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.817 2.902 -4.893 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.556 1.182 -4.684 1.00 0.00 H new ATOM 0 HE ARG A 8 5.150 2.528 -5.611 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.288 1.275 -6.650 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.740 0.952 -8.298 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.459 2.111 -7.727 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.581 1.423 -8.905 1.00 0.00 H new ATOM 152 N GLY A 9 3.689 -0.512 -1.159 1.00 0.00 N ATOM 153 CA GLY A 9 2.605 -1.436 -0.880 1.00 0.00 C ATOM 154 C GLY A 9 1.857 -1.083 0.394 1.00 0.00 C ATOM 155 O GLY A 9 0.850 -1.710 0.729 1.00 0.00 O ATOM 0 H GLY A 9 4.624 -0.906 -1.057 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.908 -1.438 -1.718 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.005 -2.446 -0.795 1.00 0.00 H new ATOM 159 N TYR A 10 2.355 -0.079 1.103 1.00 0.00 N ATOM 160 CA TYR A 10 1.720 0.409 2.311 1.00 0.00 C ATOM 161 C TYR A 10 0.715 1.511 1.985 1.00 0.00 C ATOM 162 O TYR A 10 -0.470 1.382 2.292 1.00 0.00 O ATOM 163 CB TYR A 10 2.796 0.910 3.288 1.00 0.00 C ATOM 164 CG TYR A 10 2.343 1.998 4.232 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.840 3.284 4.095 1.00 0.00 C ATOM 166 CD2 TYR A 10 1.436 1.746 5.250 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.446 4.295 4.945 1.00 0.00 C ATOM 168 CE2 TYR A 10 1.033 2.752 6.105 1.00 0.00 C ATOM 169 CZ TYR A 10 1.543 4.025 5.951 1.00 0.00 C ATOM 170 OH TYR A 10 1.148 5.028 6.810 1.00 0.00 O ATOM 0 H TYR A 10 3.211 0.417 0.854 1.00 0.00 H new ATOM 0 HA TYR A 10 1.170 -0.406 2.782 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.153 0.065 3.876 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.645 1.279 2.712 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.548 3.498 3.308 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.040 0.749 5.376 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.842 5.292 4.824 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.322 2.544 6.891 1.00 0.00 H new ATOM 0 HH TYR A 10 0.508 4.669 7.459 1.00 0.00 H new ATOM 180 N TRP A 11 1.172 2.583 1.342 1.00 0.00 N ATOM 181 CA TRP A 11 0.300 3.726 1.109 1.00 0.00 C ATOM 182 C TRP A 11 -0.645 3.491 -0.064 1.00 0.00 C ATOM 183 O TRP A 11 -1.796 3.918 -0.022 1.00 0.00 O ATOM 184 CB TRP A 11 1.088 5.037 0.937 1.00 0.00 C ATOM 185 CG TRP A 11 2.084 5.067 -0.183 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.350 4.568 -0.166 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.915 5.679 -1.468 1.00 0.00 C ATOM 188 NE1 TRP A 11 3.971 4.809 -1.365 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.113 5.491 -2.180 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.864 6.360 -2.088 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.292 5.959 -3.477 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.043 6.827 -3.376 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.249 6.625 -4.059 1.00 0.00 C ATOM 0 H TRP A 11 2.121 2.682 0.981 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.310 3.834 2.006 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.376 5.848 0.784 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.613 5.246 1.869 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.801 4.056 0.671 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.920 4.525 -1.609 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.070 6.518 -1.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.221 5.802 -4.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.239 7.357 -3.865 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.357 7.003 -5.065 1.00 0.00 H new ATOM 204 N LEU A 12 -0.185 2.778 -1.083 1.00 0.00 N ATOM 205 CA LEU A 12 -1.015 2.513 -2.255 1.00 0.00 C ATOM 206 C LEU A 12 -2.243 1.696 -1.883 1.00 0.00 C ATOM 207 O LEU A 12 -3.314 1.872 -2.456 1.00 0.00 O ATOM 208 CB LEU A 12 -0.214 1.776 -3.324 1.00 0.00 C ATOM 209 CG LEU A 12 0.936 2.574 -3.931 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.783 1.681 -4.823 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.398 3.753 -4.719 1.00 0.00 C ATOM 0 H LEU A 12 0.751 2.374 -1.124 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.343 3.474 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.188 0.861 -2.889 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.892 1.478 -4.124 1.00 0.00 H new ATOM 0 HG LEU A 12 1.564 2.953 -3.124 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.600 2.263 -5.250 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.191 0.860 -4.233 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.166 1.279 -5.626 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.229 4.314 -5.147 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.247 3.391 -5.520 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.175 4.402 -4.057 1.00 0.00 H new ATOM 223 N THR A 13 -2.083 0.822 -0.906 1.00 0.00 N ATOM 224 CA THR A 13 -3.163 -0.054 -0.479 1.00 0.00 C ATOM 225 C THR A 13 -4.012 0.626 0.594 1.00 0.00 C ATOM 226 O THR A 13 -5.053 0.115 1.010 1.00 0.00 O ATOM 227 CB THR A 13 -2.590 -1.379 0.063 1.00 0.00 C ATOM 228 OG1 THR A 13 -3.496 -2.458 -0.196 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.316 -1.297 1.559 1.00 0.00 C ATOM 0 H THR A 13 -1.212 0.698 -0.390 1.00 0.00 H new ATOM 0 HA THR A 13 -3.796 -0.267 -1.341 1.00 0.00 H new ATOM 0 HB THR A 13 -1.647 -1.562 -0.452 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.119 -3.293 0.152 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.913 -2.248 1.908 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.594 -0.504 1.754 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.244 -1.081 2.088 1.00 0.00 H new ATOM 237 N ASN A 14 -3.557 1.786 1.028 1.00 0.00 N ATOM 238 CA ASN A 14 -4.204 2.511 2.113 1.00 0.00 C ATOM 239 C ASN A 14 -5.079 3.660 1.608 1.00 0.00 C ATOM 240 O ASN A 14 -6.205 3.836 2.068 1.00 0.00 O ATOM 241 CB ASN A 14 -3.148 3.051 3.062 1.00 0.00 C ATOM 242 CG ASN A 14 -3.120 2.318 4.391 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.840 2.668 5.322 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.274 1.303 4.493 1.00 0.00 N ATOM 0 H ASN A 14 -2.735 2.252 0.644 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.858 1.810 2.632 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.169 2.975 2.590 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.334 4.110 3.240 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.205 0.783 5.368 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.692 1.042 3.697 1.00 0.00 H new ATOM 251 N LYS A 15 -4.552 4.446 0.672 1.00 0.00 N ATOM 252 CA LYS A 15 -5.262 5.629 0.173 1.00 0.00 C ATOM 253 C LYS A 15 -6.519 5.218 -0.567 1.00 0.00 C ATOM 254 O LYS A 15 -7.534 5.912 -0.535 1.00 0.00 O ATOM 255 CB LYS A 15 -4.361 6.446 -0.753 1.00 0.00 C ATOM 256 CG LYS A 15 -2.966 6.656 -0.201 1.00 0.00 C ATOM 257 CD LYS A 15 -2.992 7.360 1.149 1.00 0.00 C ATOM 258 CE LYS A 15 -1.588 7.546 1.700 1.00 0.00 C ATOM 259 NZ LYS A 15 -1.596 8.198 3.035 1.00 0.00 N ATOM 0 H LYS A 15 -3.640 4.289 0.243 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.539 6.245 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.291 5.942 -1.717 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.823 7.417 -0.934 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.467 5.692 -0.099 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.381 7.245 -0.907 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.477 8.331 1.046 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.588 6.779 1.853 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.096 6.576 1.773 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.003 8.149 1.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.619 8.306 3.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.042 9.134 2.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.132 7.611 3.705 1.00 0.00 H new ATOM 273 N VAL A 16 -6.423 4.087 -1.240 1.00 0.00 N ATOM 274 CA VAL A 16 -7.551 3.471 -1.904 1.00 0.00 C ATOM 275 C VAL A 16 -8.693 3.213 -0.918 1.00 0.00 C ATOM 276 O VAL A 16 -8.549 2.446 0.036 1.00 0.00 O ATOM 277 CB VAL A 16 -7.121 2.147 -2.567 1.00 0.00 C ATOM 278 CG1 VAL A 16 -6.272 1.331 -1.604 1.00 0.00 C ATOM 279 CG2 VAL A 16 -8.334 1.349 -3.031 1.00 0.00 C ATOM 0 H VAL A 16 -5.551 3.567 -1.341 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.908 4.157 -2.672 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.522 2.380 -3.447 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.974 0.398 -2.083 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.383 1.899 -1.332 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.850 1.110 -0.707 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.003 0.420 -3.495 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.969 1.121 -2.175 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.899 1.935 -3.756 1.00 0.00 H new ATOM 289 N PRO A 17 -9.827 3.891 -1.117 1.00 0.00 N ATOM 290 CA PRO A 17 -11.016 3.678 -0.299 1.00 0.00 C ATOM 291 C PRO A 17 -11.613 2.298 -0.543 1.00 0.00 C ATOM 292 O PRO A 17 -12.021 1.965 -1.657 1.00 0.00 O ATOM 293 CB PRO A 17 -11.975 4.781 -0.755 1.00 0.00 C ATOM 294 CG PRO A 17 -11.515 5.149 -2.123 1.00 0.00 C ATOM 295 CD PRO A 17 -10.027 4.930 -2.134 1.00 0.00 C ATOM 0 HA PRO A 17 -10.803 3.719 0.769 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -13.006 4.428 -0.767 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -11.939 5.638 -0.083 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -12.005 4.534 -2.878 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -11.758 6.187 -2.350 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.676 4.606 -3.114 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.485 5.843 -1.887 1.00 0.00 H new ATOM 303 N ILE A 18 -11.650 1.499 0.507 1.00 0.00 N ATOM 304 CA ILE A 18 -12.168 0.140 0.423 1.00 0.00 C ATOM 305 C ILE A 18 -13.469 0.017 1.191 1.00 0.00 C ATOM 306 O ILE A 18 -13.765 -1.016 1.798 1.00 0.00 O ATOM 307 CB ILE A 18 -11.154 -0.883 0.968 1.00 0.00 C ATOM 308 CG1 ILE A 18 -10.778 -0.537 2.414 1.00 0.00 C ATOM 309 CG2 ILE A 18 -9.916 -0.925 0.084 1.00 0.00 C ATOM 310 CD1 ILE A 18 -9.876 -1.557 3.068 1.00 0.00 C ATOM 0 H ILE A 18 -11.326 1.767 1.436 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.347 -0.075 -0.631 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.613 -1.872 0.959 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.284 0.434 2.429 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -11.690 -0.440 3.004 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -9.209 -1.653 0.482 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -10.201 -1.213 -0.928 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -9.450 0.060 0.064 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.653 -1.245 4.088 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -10.375 -2.526 3.086 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.948 -1.638 2.502 1.00 0.00 H new ATOM 322 N LYS A 19 -14.246 1.076 1.147 1.00 0.00 N ATOM 323 CA LYS A 19 -15.488 1.149 1.896 1.00 0.00 C ATOM 324 C LYS A 19 -16.606 0.475 1.118 1.00 0.00 C ATOM 325 O LYS A 19 -17.280 -0.424 1.622 1.00 0.00 O ATOM 326 CB LYS A 19 -15.846 2.607 2.171 1.00 0.00 C ATOM 327 CG LYS A 19 -14.709 3.401 2.792 1.00 0.00 C ATOM 328 CD LYS A 19 -15.101 4.851 3.006 1.00 0.00 C ATOM 329 CE LYS A 19 -13.942 5.669 3.545 1.00 0.00 C ATOM 330 NZ LYS A 19 -14.331 7.085 3.765 1.00 0.00 N ATOM 0 H LYS A 19 -14.040 1.909 0.595 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.359 0.631 2.847 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -16.143 3.083 1.237 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.709 2.642 2.836 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.429 2.953 3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.832 3.351 2.146 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.442 5.279 2.063 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.939 4.903 3.702 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.595 5.236 4.483 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -13.107 5.624 2.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.516 7.616 4.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.639 7.504 2.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.111 7.128 4.451 1.00 0.00 H new ATOM 344 N ARG A 20 -16.779 0.910 -0.121 1.00 0.00 N ATOM 345 CA ARG A 20 -17.794 0.362 -1.005 1.00 0.00 C ATOM 346 C ARG A 20 -17.405 -1.041 -1.456 1.00 0.00 C ATOM 347 O ARG A 20 -16.379 -1.214 -2.117 1.00 0.00 O ATOM 348 CB ARG A 20 -17.959 1.266 -2.229 1.00 0.00 C ATOM 349 CG ARG A 20 -18.482 2.652 -1.897 1.00 0.00 C ATOM 350 CD ARG A 20 -18.446 3.569 -3.103 1.00 0.00 C ATOM 351 NE ARG A 20 -19.233 3.047 -4.219 1.00 0.00 N ATOM 352 CZ ARG A 20 -19.372 3.665 -5.392 1.00 0.00 C ATOM 353 NH1 ARG A 20 -18.770 4.830 -5.611 1.00 0.00 N ATOM 354 NH2 ARG A 20 -20.114 3.112 -6.345 1.00 0.00 N ATOM 0 H ARG A 20 -16.220 1.652 -0.541 1.00 0.00 H new ATOM 0 HA ARG A 20 -18.737 0.309 -0.461 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -16.997 1.361 -2.732 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -18.641 0.789 -2.933 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -19.505 2.576 -1.528 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -17.885 3.084 -1.094 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -18.825 4.551 -2.822 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -17.413 3.706 -3.422 1.00 0.00 H new ATOM 0 HE ARG A 20 -19.706 2.152 -4.092 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -18.199 5.254 -4.880 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -18.879 5.299 -6.510 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -20.575 2.218 -6.178 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -20.223 3.582 -7.244 1.00 0.00 H new ATOM 368 N PRO A 21 -18.200 -2.067 -1.106 1.00 0.00 N ATOM 369 CA PRO A 21 -17.969 -3.437 -1.567 1.00 0.00 C ATOM 370 C PRO A 21 -18.419 -3.633 -3.016 1.00 0.00 C ATOM 371 O PRO A 21 -19.061 -4.630 -3.354 1.00 0.00 O ATOM 372 CB PRO A 21 -18.820 -4.300 -0.621 1.00 0.00 C ATOM 373 CG PRO A 21 -19.385 -3.364 0.401 1.00 0.00 C ATOM 374 CD PRO A 21 -19.363 -1.997 -0.216 1.00 0.00 C ATOM 0 HA PRO A 21 -16.910 -3.696 -1.549 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -19.616 -4.807 -1.167 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -18.214 -5.073 -0.148 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -20.401 -3.652 0.671 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -18.794 -3.386 1.316 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -20.281 -1.785 -0.764 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -19.252 -1.215 0.535 1.00 0.00 H new ATOM 382 N SER A 22 -18.093 -2.669 -3.862 1.00 0.00 N ATOM 383 CA SER A 22 -18.444 -2.726 -5.266 1.00 0.00 C ATOM 384 C SER A 22 -17.443 -3.587 -6.041 1.00 0.00 C ATOM 385 O SER A 22 -17.787 -4.737 -6.383 1.00 0.00 O ATOM 386 CB SER A 22 -18.512 -1.304 -5.830 1.00 0.00 C ATOM 387 OG SER A 22 -17.469 -0.497 -5.300 1.00 0.00 O ATOM 388 OXT SER A 22 -16.303 -3.130 -6.276 1.00 0.00 O ATOM 0 H SER A 22 -17.580 -1.830 -3.593 1.00 0.00 H new ATOM 0 HA SER A 22 -19.423 -3.192 -5.375 1.00 0.00 H new ATOM 0 HB2 SER A 22 -18.436 -1.336 -6.917 1.00 0.00 H new ATOM 0 HB3 SER A 22 -19.478 -0.860 -5.591 1.00 0.00 H new ATOM 0 HG SER A 22 -16.617 -0.976 -5.370 1.00 0.00 H new TER 394 SER A 22