USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 218 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -21:sc= 0.0482 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 19.170 0.270 -2.375 1.00 0.00 N ATOM 2 CA MET A 1 18.435 1.345 -3.100 1.00 0.00 C ATOM 3 C MET A 1 17.843 2.346 -2.104 1.00 0.00 C ATOM 4 O MET A 1 17.225 1.961 -1.130 1.00 0.00 O ATOM 5 CB MET A 1 17.319 0.622 -3.856 1.00 0.00 C ATOM 6 CG MET A 1 17.880 0.002 -5.136 1.00 0.00 C ATOM 7 SD MET A 1 16.586 -0.038 -6.400 1.00 0.00 S ATOM 8 CE MET A 1 17.678 -0.101 -7.842 1.00 0.00 C ATOM 0 H1 MET A 1 19.567 -0.403 -3.061 1.00 0.00 H new ATOM 0 H2 MET A 1 19.940 0.691 -1.818 1.00 0.00 H new ATOM 0 H3 MET A 1 18.516 -0.230 -1.739 1.00 0.00 H new ATOM 0 HA MET A 1 19.085 1.908 -3.770 1.00 0.00 H new ATOM 0 HB2 MET A 1 16.883 -0.153 -3.226 1.00 0.00 H new ATOM 0 HB3 MET A 1 16.519 1.322 -4.100 1.00 0.00 H new ATOM 0 HG2 MET A 1 18.733 0.581 -5.491 1.00 0.00 H new ATOM 0 HG3 MET A 1 18.241 -1.007 -4.937 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.078 -0.132 -8.752 1.00 0.00 H new ATOM 0 HE2 MET A 1 18.313 0.785 -7.856 1.00 0.00 H new ATOM 0 HE3 MET A 1 18.301 -0.994 -7.788 1.00 0.00 H new ATOM 20 N PRO A 2 18.048 3.605 -2.385 1.00 0.00 N ATOM 21 CA PRO A 2 17.524 4.676 -1.503 1.00 0.00 C ATOM 22 C PRO A 2 16.011 4.829 -1.690 1.00 0.00 C ATOM 23 O PRO A 2 15.470 4.517 -2.732 1.00 0.00 O ATOM 24 CB PRO A 2 18.259 5.924 -1.981 1.00 0.00 C ATOM 25 CG PRO A 2 18.633 5.639 -3.403 1.00 0.00 C ATOM 26 CD PRO A 2 18.781 4.143 -3.536 1.00 0.00 C ATOM 0 HA PRO A 2 17.681 4.474 -0.443 1.00 0.00 H new ATOM 0 HB2 PRO A 2 17.623 6.807 -1.910 1.00 0.00 H new ATOM 0 HB3 PRO A 2 19.142 6.118 -1.373 1.00 0.00 H new ATOM 0 HG2 PRO A 2 17.868 6.012 -4.084 1.00 0.00 H new ATOM 0 HG3 PRO A 2 19.564 6.142 -3.664 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.364 3.784 -4.477 1.00 0.00 H new ATOM 0 HD3 PRO A 2 19.829 3.843 -3.516 1.00 0.00 H new ATOM 34 N GLY A 3 15.325 5.308 -0.688 1.00 0.00 N ATOM 35 CA GLY A 3 13.849 5.482 -0.808 1.00 0.00 C ATOM 36 C GLY A 3 13.202 4.151 -1.200 1.00 0.00 C ATOM 37 O GLY A 3 12.440 4.075 -2.142 1.00 0.00 O ATOM 0 H GLY A 3 15.723 5.586 0.209 1.00 0.00 H new ATOM 0 HA2 GLY A 3 13.437 5.833 0.138 1.00 0.00 H new ATOM 0 HA3 GLY A 3 13.622 6.242 -1.556 1.00 0.00 H new ATOM 41 N THR A 4 13.497 3.103 -0.481 1.00 0.00 N ATOM 42 CA THR A 4 12.897 1.782 -0.811 1.00 0.00 C ATOM 43 C THR A 4 12.121 1.271 0.411 1.00 0.00 C ATOM 44 O THR A 4 11.084 0.653 0.290 1.00 0.00 O ATOM 45 CB THR A 4 14.025 0.807 -1.213 1.00 0.00 C ATOM 46 OG1 THR A 4 13.756 0.289 -2.508 1.00 0.00 O ATOM 47 CG2 THR A 4 14.142 -0.357 -0.220 1.00 0.00 C ATOM 0 H THR A 4 14.128 3.106 0.321 1.00 0.00 H new ATOM 0 HA THR A 4 12.203 1.866 -1.647 1.00 0.00 H new ATOM 0 HB THR A 4 14.967 1.356 -1.208 1.00 0.00 H new ATOM 0 HG1 THR A 4 14.471 -0.329 -2.768 1.00 0.00 H new ATOM 0 HG21 THR A 4 14.945 -1.023 -0.534 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.361 0.033 0.774 1.00 0.00 H new ATOM 0 HG23 THR A 4 13.202 -0.909 -0.194 1.00 0.00 H new ATOM 55 N ILE A 5 12.627 1.528 1.585 1.00 0.00 N ATOM 56 CA ILE A 5 11.933 1.063 2.819 1.00 0.00 C ATOM 57 C ILE A 5 10.835 2.059 3.194 1.00 0.00 C ATOM 58 O ILE A 5 9.728 1.683 3.527 1.00 0.00 O ATOM 59 CB ILE A 5 12.944 0.968 3.961 1.00 0.00 C ATOM 60 CG1 ILE A 5 13.887 -0.207 3.704 1.00 0.00 C ATOM 61 CG2 ILE A 5 12.204 0.751 5.283 1.00 0.00 C ATOM 62 CD1 ILE A 5 15.121 -0.079 4.599 1.00 0.00 C ATOM 0 H ILE A 5 13.494 2.042 1.744 1.00 0.00 H new ATOM 0 HA ILE A 5 11.488 0.084 2.640 1.00 0.00 H new ATOM 0 HB ILE A 5 13.519 1.892 4.017 1.00 0.00 H new ATOM 0 HG12 ILE A 5 13.375 -1.148 3.905 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.186 -0.224 2.656 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.926 0.683 6.097 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.530 1.588 5.464 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.629 -0.173 5.230 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.793 -0.917 4.415 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.637 0.855 4.376 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.814 -0.083 5.645 1.00 0.00 H new ATOM 74 N LYS A 6 11.132 3.327 3.141 1.00 0.00 N ATOM 75 CA LYS A 6 10.107 4.349 3.494 1.00 0.00 C ATOM 76 C LYS A 6 8.796 4.007 2.795 1.00 0.00 C ATOM 77 O LYS A 6 7.723 4.222 3.323 1.00 0.00 O ATOM 78 CB LYS A 6 10.582 5.730 3.035 1.00 0.00 C ATOM 79 CG LYS A 6 9.840 6.811 3.823 1.00 0.00 C ATOM 80 CD LYS A 6 10.547 7.043 5.158 1.00 0.00 C ATOM 81 CE LYS A 6 10.062 8.359 5.773 1.00 0.00 C ATOM 82 NZ LYS A 6 11.176 9.325 5.556 1.00 0.00 N ATOM 0 H LYS A 6 12.041 3.701 2.868 1.00 0.00 H new ATOM 0 HA LYS A 6 9.957 4.358 4.574 1.00 0.00 H new ATOM 0 HB2 LYS A 6 11.657 5.826 3.188 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.400 5.853 1.967 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.809 7.738 3.250 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.807 6.507 3.994 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.344 6.215 5.838 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.626 7.075 5.009 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.144 8.702 5.295 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.844 8.241 6.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.915 10.251 5.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.035 8.976 6.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.357 9.423 4.537 1.00 0.00 H new ATOM 96 N GLU A 7 8.872 3.466 1.613 1.00 0.00 N ATOM 97 CA GLU A 7 7.628 3.104 0.885 1.00 0.00 C ATOM 98 C GLU A 7 7.194 1.709 1.321 1.00 0.00 C ATOM 99 O GLU A 7 6.031 1.447 1.535 1.00 0.00 O ATOM 100 CB GLU A 7 7.892 3.128 -0.617 1.00 0.00 C ATOM 101 CG GLU A 7 8.720 1.907 -1.022 1.00 0.00 C ATOM 102 CD GLU A 7 8.854 1.867 -2.544 1.00 0.00 C ATOM 103 OE1 GLU A 7 7.833 1.781 -3.207 1.00 0.00 O ATOM 104 OE2 GLU A 7 9.975 1.922 -3.023 1.00 0.00 O ATOM 0 H GLU A 7 9.741 3.259 1.121 1.00 0.00 H new ATOM 0 HA GLU A 7 6.837 3.819 1.113 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.947 3.134 -1.161 1.00 0.00 H new ATOM 0 HB3 GLU A 7 8.421 4.042 -0.887 1.00 0.00 H new ATOM 0 HG2 GLU A 7 9.706 1.953 -0.560 1.00 0.00 H new ATOM 0 HG3 GLU A 7 8.243 0.995 -0.664 1.00 0.00 H new ATOM 111 N ASN A 8 8.125 0.815 1.493 1.00 0.00 N ATOM 112 CA ASN A 8 7.751 -0.543 1.952 1.00 0.00 C ATOM 113 C ASN A 8 6.939 -0.405 3.240 1.00 0.00 C ATOM 114 O ASN A 8 6.242 -1.312 3.653 1.00 0.00 O ATOM 115 CB ASN A 8 9.012 -1.356 2.219 1.00 0.00 C ATOM 116 CG ASN A 8 8.670 -2.848 2.226 1.00 0.00 C ATOM 117 OD1 ASN A 8 8.413 -3.418 3.267 1.00 0.00 O ATOM 118 ND2 ASN A 8 8.658 -3.507 1.099 1.00 0.00 N ATOM 0 H ASN A 8 9.121 0.967 1.336 1.00 0.00 H new ATOM 0 HA ASN A 8 7.161 -1.052 1.190 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.760 -1.148 1.454 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.447 -1.068 3.176 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.433 -4.502 1.092 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.874 -3.027 0.225 1.00 0.00 H new ATOM 125 N ILE A 9 7.024 0.737 3.877 1.00 0.00 N ATOM 126 CA ILE A 9 6.260 0.956 5.138 1.00 0.00 C ATOM 127 C ILE A 9 4.975 1.724 4.832 1.00 0.00 C ATOM 128 O ILE A 9 4.065 1.774 5.636 1.00 0.00 O ATOM 129 CB ILE A 9 7.113 1.773 6.104 1.00 0.00 C ATOM 130 CG1 ILE A 9 8.483 1.103 6.252 1.00 0.00 C ATOM 131 CG2 ILE A 9 6.418 1.855 7.466 1.00 0.00 C ATOM 132 CD1 ILE A 9 8.391 -0.074 7.227 1.00 0.00 C ATOM 0 H ILE A 9 7.592 1.528 3.574 1.00 0.00 H new ATOM 0 HA ILE A 9 6.011 -0.007 5.584 1.00 0.00 H new ATOM 0 HB ILE A 9 7.244 2.783 5.716 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.832 0.754 5.280 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.214 1.827 6.612 1.00 0.00 H new ATOM 0 HG21 ILE A 9 7.031 2.439 8.153 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.446 2.334 7.350 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.282 0.850 7.866 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.370 -0.543 7.325 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.062 0.286 8.202 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.675 -0.804 6.849 1.00 0.00 H new ATOM 144 N ILE A 10 4.886 2.322 3.674 1.00 0.00 N ATOM 145 CA ILE A 10 3.650 3.078 3.327 1.00 0.00 C ATOM 146 C ILE A 10 3.073 2.482 2.046 1.00 0.00 C ATOM 147 O ILE A 10 1.921 2.102 1.979 1.00 0.00 O ATOM 148 CB ILE A 10 3.993 4.575 3.151 1.00 0.00 C ATOM 149 CG1 ILE A 10 2.865 5.421 3.749 1.00 0.00 C ATOM 150 CG2 ILE A 10 4.169 4.947 1.671 1.00 0.00 C ATOM 151 CD1 ILE A 10 1.515 4.901 3.249 1.00 0.00 C ATOM 0 H ILE A 10 5.612 2.319 2.958 1.00 0.00 H new ATOM 0 HA ILE A 10 2.907 3.000 4.121 1.00 0.00 H new ATOM 0 HB ILE A 10 4.935 4.769 3.664 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.902 5.378 4.838 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.991 6.466 3.466 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.409 6.007 1.588 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.978 4.357 1.241 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.244 4.741 1.132 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.713 5.503 3.675 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.480 4.967 2.162 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.390 3.862 3.554 1.00 0.00 H new ATOM 163 N PHE A 11 3.889 2.376 1.042 1.00 0.00 N ATOM 164 CA PHE A 11 3.443 1.783 -0.234 1.00 0.00 C ATOM 165 C PHE A 11 2.791 0.425 0.059 1.00 0.00 C ATOM 166 O PHE A 11 1.924 -0.031 -0.660 1.00 0.00 O ATOM 167 CB PHE A 11 4.683 1.623 -1.126 1.00 0.00 C ATOM 168 CG PHE A 11 4.544 0.423 -2.025 1.00 0.00 C ATOM 169 CD1 PHE A 11 3.598 0.432 -3.049 1.00 0.00 C ATOM 170 CD2 PHE A 11 5.363 -0.692 -1.829 1.00 0.00 C ATOM 171 CE1 PHE A 11 3.466 -0.681 -3.888 1.00 0.00 C ATOM 172 CE2 PHE A 11 5.234 -1.808 -2.665 1.00 0.00 C ATOM 173 CZ PHE A 11 4.285 -1.802 -3.697 1.00 0.00 C ATOM 0 H PHE A 11 4.862 2.681 1.055 1.00 0.00 H new ATOM 0 HA PHE A 11 2.711 2.411 -0.742 1.00 0.00 H new ATOM 0 HB2 PHE A 11 4.821 2.521 -1.729 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.572 1.516 -0.505 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.968 1.297 -3.195 1.00 0.00 H new ATOM 0 HD2 PHE A 11 6.094 -0.693 -1.034 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.734 -0.676 -4.682 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.865 -2.672 -2.515 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.185 -2.661 -4.344 1.00 0.00 H new ATOM 183 N GLY A 12 3.204 -0.219 1.118 1.00 0.00 N ATOM 184 CA GLY A 12 2.611 -1.540 1.469 1.00 0.00 C ATOM 185 C GLY A 12 1.291 -1.315 2.206 1.00 0.00 C ATOM 186 O GLY A 12 0.325 -2.023 2.004 1.00 0.00 O ATOM 0 H GLY A 12 3.927 0.114 1.755 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.443 -2.128 0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.300 -2.107 2.095 1.00 0.00 H new ATOM 190 N VAL A 13 1.241 -0.324 3.056 1.00 0.00 N ATOM 191 CA VAL A 13 -0.019 -0.043 3.798 1.00 0.00 C ATOM 192 C VAL A 13 -1.043 0.543 2.827 1.00 0.00 C ATOM 193 O VAL A 13 -2.232 0.324 2.953 1.00 0.00 O ATOM 194 CB VAL A 13 0.261 0.959 4.924 1.00 0.00 C ATOM 195 CG1 VAL A 13 -1.061 1.523 5.450 1.00 0.00 C ATOM 196 CG2 VAL A 13 0.998 0.250 6.063 1.00 0.00 C ATOM 0 H VAL A 13 2.018 0.302 3.267 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.408 -0.964 4.232 1.00 0.00 H new ATOM 0 HB VAL A 13 0.876 1.773 4.540 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.860 2.235 6.250 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.589 2.027 4.641 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.676 0.710 5.834 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.198 0.961 6.865 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.381 -0.564 6.445 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.940 -0.153 5.692 1.00 0.00 H new ATOM 206 N SER A 14 -0.589 1.281 1.848 1.00 0.00 N ATOM 207 CA SER A 14 -1.532 1.873 0.861 1.00 0.00 C ATOM 208 C SER A 14 -2.174 0.746 0.052 1.00 0.00 C ATOM 209 O SER A 14 -3.351 0.776 -0.252 1.00 0.00 O ATOM 210 CB SER A 14 -0.770 2.810 -0.078 1.00 0.00 C ATOM 211 OG SER A 14 -1.696 3.627 -0.782 1.00 0.00 O ATOM 0 H SER A 14 0.395 1.498 1.691 1.00 0.00 H new ATOM 0 HA SER A 14 -2.304 2.440 1.381 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.080 3.432 0.492 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.171 2.231 -0.781 1.00 0.00 H new ATOM 0 HG SER A 14 -1.210 4.229 -1.383 1.00 0.00 H new ATOM 217 N TYR A 15 -1.411 -0.258 -0.288 1.00 0.00 N ATOM 218 CA TYR A 15 -1.979 -1.394 -1.064 1.00 0.00 C ATOM 219 C TYR A 15 -3.065 -2.064 -0.231 1.00 0.00 C ATOM 220 O TYR A 15 -4.196 -2.198 -0.656 1.00 0.00 O ATOM 221 CB TYR A 15 -0.874 -2.404 -1.369 1.00 0.00 C ATOM 222 CG TYR A 15 -1.133 -3.047 -2.712 1.00 0.00 C ATOM 223 CD1 TYR A 15 -1.096 -2.273 -3.879 1.00 0.00 C ATOM 224 CD2 TYR A 15 -1.412 -4.417 -2.789 1.00 0.00 C ATOM 225 CE1 TYR A 15 -1.338 -2.870 -5.122 1.00 0.00 C ATOM 226 CE2 TYR A 15 -1.653 -5.013 -4.033 1.00 0.00 C ATOM 227 CZ TYR A 15 -1.616 -4.240 -5.199 1.00 0.00 C ATOM 228 OH TYR A 15 -1.854 -4.829 -6.425 1.00 0.00 O ATOM 0 H TYR A 15 -0.420 -0.339 -0.061 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.402 -1.030 -2.000 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.096 -1.907 -1.373 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.838 -3.166 -0.590 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.881 -1.216 -3.820 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.441 -5.014 -1.889 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.310 -2.273 -6.022 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.868 -6.070 -4.093 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.029 -5.785 -6.300 1.00 0.00 H new ATOM 238 N ASP A 16 -2.738 -2.476 0.963 1.00 0.00 N ATOM 239 CA ASP A 16 -3.764 -3.123 1.824 1.00 0.00 C ATOM 240 C ASP A 16 -5.032 -2.272 1.778 1.00 0.00 C ATOM 241 O ASP A 16 -6.136 -2.771 1.877 1.00 0.00 O ATOM 242 CB ASP A 16 -3.251 -3.210 3.262 1.00 0.00 C ATOM 243 CG ASP A 16 -2.162 -4.281 3.351 1.00 0.00 C ATOM 244 OD1 ASP A 16 -2.137 -5.146 2.491 1.00 0.00 O ATOM 245 OD2 ASP A 16 -1.371 -4.218 4.278 1.00 0.00 O ATOM 0 H ASP A 16 -1.809 -2.393 1.377 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.974 -4.131 1.467 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.854 -2.245 3.577 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -4.071 -3.453 3.938 1.00 0.00 H new ATOM 250 N GLU A 17 -4.876 -0.987 1.608 1.00 0.00 N ATOM 251 CA GLU A 17 -6.060 -0.090 1.534 1.00 0.00 C ATOM 252 C GLU A 17 -6.496 0.024 0.072 1.00 0.00 C ATOM 253 O GLU A 17 -7.653 0.243 -0.228 1.00 0.00 O ATOM 254 CB GLU A 17 -5.690 1.295 2.068 1.00 0.00 C ATOM 255 CG GLU A 17 -6.809 1.810 2.974 1.00 0.00 C ATOM 256 CD GLU A 17 -6.203 2.582 4.148 1.00 0.00 C ATOM 257 OE1 GLU A 17 -5.555 3.587 3.899 1.00 0.00 O ATOM 258 OE2 GLU A 17 -6.394 2.156 5.274 1.00 0.00 O ATOM 0 H GLU A 17 -3.974 -0.520 1.517 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.873 -0.497 2.135 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.753 1.244 2.623 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.532 1.985 1.239 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.481 2.456 2.408 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.405 0.976 3.343 1.00 0.00 H new ATOM 265 N TYR A 18 -5.574 -0.131 -0.843 1.00 0.00 N ATOM 266 CA TYR A 18 -5.934 -0.041 -2.285 1.00 0.00 C ATOM 267 C TYR A 18 -6.720 -1.291 -2.681 1.00 0.00 C ATOM 268 O TYR A 18 -7.653 -1.233 -3.456 1.00 0.00 O ATOM 269 CB TYR A 18 -4.659 0.048 -3.129 1.00 0.00 C ATOM 270 CG TYR A 18 -4.798 1.162 -4.140 1.00 0.00 C ATOM 271 CD1 TYR A 18 -5.929 1.224 -4.962 1.00 0.00 C ATOM 272 CD2 TYR A 18 -3.795 2.132 -4.255 1.00 0.00 C ATOM 273 CE1 TYR A 18 -6.058 2.256 -5.900 1.00 0.00 C ATOM 274 CE2 TYR A 18 -3.923 3.164 -5.193 1.00 0.00 C ATOM 275 CZ TYR A 18 -5.054 3.226 -6.015 1.00 0.00 C ATOM 276 OH TYR A 18 -5.180 4.243 -6.939 1.00 0.00 O ATOM 0 H TYR A 18 -4.589 -0.316 -0.652 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.541 0.848 -2.457 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.798 0.231 -2.487 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.481 -0.899 -3.638 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -6.703 0.476 -4.873 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.922 2.084 -3.620 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -6.931 2.304 -6.534 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.149 3.912 -5.282 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.397 4.830 -6.888 1.00 0.00 H new ATOM 286 N ARG A 19 -6.351 -2.423 -2.147 1.00 0.00 N ATOM 287 CA ARG A 19 -7.079 -3.679 -2.482 1.00 0.00 C ATOM 288 C ARG A 19 -8.399 -3.711 -1.713 1.00 0.00 C ATOM 289 O ARG A 19 -9.436 -4.042 -2.252 1.00 0.00 O ATOM 290 CB ARG A 19 -6.224 -4.884 -2.085 1.00 0.00 C ATOM 291 CG ARG A 19 -5.405 -5.349 -3.289 1.00 0.00 C ATOM 292 CD ARG A 19 -5.202 -6.864 -3.214 1.00 0.00 C ATOM 293 NE ARG A 19 -4.962 -7.263 -1.799 1.00 0.00 N ATOM 294 CZ ARG A 19 -4.934 -8.527 -1.475 1.00 0.00 C ATOM 295 NH1 ARG A 19 -6.049 -9.192 -1.342 1.00 0.00 N ATOM 296 NH2 ARG A 19 -3.791 -9.126 -1.283 1.00 0.00 N ATOM 0 H ARG A 19 -5.576 -2.532 -1.493 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.278 -3.716 -3.553 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.561 -4.617 -1.262 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.861 -5.694 -1.731 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.917 -5.085 -4.214 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.440 -4.842 -3.303 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.080 -7.379 -3.605 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.356 -7.160 -3.835 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.820 -6.549 -1.084 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.943 -8.724 -1.491 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.027 -10.180 -1.089 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.919 -8.606 -1.386 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.769 -10.114 -1.030 1.00 0.00 H new ATOM 310 N TYR A 20 -8.368 -3.363 -0.455 1.00 0.00 N ATOM 311 CA TYR A 20 -9.621 -3.365 0.350 1.00 0.00 C ATOM 312 C TYR A 20 -10.707 -2.610 -0.418 1.00 0.00 C ATOM 313 O TYR A 20 -11.885 -2.850 -0.246 1.00 0.00 O ATOM 314 CB TYR A 20 -9.365 -2.671 1.690 1.00 0.00 C ATOM 315 CG TYR A 20 -10.677 -2.426 2.395 1.00 0.00 C ATOM 316 CD1 TYR A 20 -11.515 -1.386 1.973 1.00 0.00 C ATOM 317 CD2 TYR A 20 -11.057 -3.238 3.469 1.00 0.00 C ATOM 318 CE1 TYR A 20 -12.731 -1.158 2.627 1.00 0.00 C ATOM 319 CE2 TYR A 20 -12.274 -3.011 4.124 1.00 0.00 C ATOM 320 CZ TYR A 20 -13.111 -1.971 3.701 1.00 0.00 C ATOM 321 OH TYR A 20 -14.310 -1.746 4.346 1.00 0.00 O ATOM 0 H TYR A 20 -7.529 -3.078 0.049 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.944 -4.390 0.531 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -8.717 -3.288 2.312 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -8.846 -1.726 1.528 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.223 -0.760 1.143 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -10.411 -4.041 3.793 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -13.376 -0.355 2.303 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.566 -3.637 4.954 1.00 0.00 H new ATOM 0 HH TYR A 20 -14.421 -2.400 5.067 1.00 0.00 H new ATOM 331 N ARG A 21 -10.316 -1.699 -1.267 1.00 0.00 N ATOM 332 CA ARG A 21 -11.320 -0.928 -2.049 1.00 0.00 C ATOM 333 C ARG A 21 -11.840 -1.796 -3.196 1.00 0.00 C ATOM 334 O ARG A 21 -13.030 -1.959 -3.376 1.00 0.00 O ATOM 335 CB ARG A 21 -10.663 0.331 -2.621 1.00 0.00 C ATOM 336 CG ARG A 21 -11.396 1.569 -2.103 1.00 0.00 C ATOM 337 CD ARG A 21 -10.459 2.777 -2.159 1.00 0.00 C ATOM 338 NE ARG A 21 -9.695 2.756 -3.439 1.00 0.00 N ATOM 339 CZ ARG A 21 -8.762 3.642 -3.655 1.00 0.00 C ATOM 340 NH1 ARG A 21 -9.065 4.789 -4.199 1.00 0.00 N ATOM 341 NH2 ARG A 21 -7.526 3.382 -3.326 1.00 0.00 N ATOM 0 H ARG A 21 -9.343 -1.456 -1.452 1.00 0.00 H new ATOM 0 HA ARG A 21 -12.148 -0.642 -1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.613 0.369 -2.332 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.693 0.307 -3.710 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.285 1.757 -2.705 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.733 1.404 -1.080 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.034 3.700 -2.081 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.772 2.757 -1.313 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.902 2.050 -4.145 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.031 4.993 -4.455 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.336 5.482 -4.368 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.289 2.486 -2.900 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.797 4.075 -3.495 1.00 0.00 H new ATOM 355 N SER A 22 -10.954 -2.359 -3.971 1.00 0.00 N ATOM 356 CA SER A 22 -11.393 -3.220 -5.105 1.00 0.00 C ATOM 357 C SER A 22 -12.052 -4.484 -4.554 1.00 0.00 C ATOM 358 O SER A 22 -12.693 -5.226 -5.272 1.00 0.00 O ATOM 359 CB SER A 22 -10.178 -3.606 -5.951 1.00 0.00 C ATOM 360 OG SER A 22 -10.609 -4.376 -7.066 1.00 0.00 O ATOM 0 H SER A 22 -9.944 -2.260 -3.868 1.00 0.00 H new ATOM 0 HA SER A 22 -12.107 -2.675 -5.723 1.00 0.00 H new ATOM 0 HB2 SER A 22 -9.658 -2.711 -6.292 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.469 -4.177 -5.352 1.00 0.00 H new ATOM 0 HG SER A 22 -11.485 -4.770 -6.872 1.00 0.00 H new ATOM 366 N VAL A 23 -11.899 -4.738 -3.284 1.00 0.00 N ATOM 367 CA VAL A 23 -12.516 -5.954 -2.687 1.00 0.00 C ATOM 368 C VAL A 23 -13.934 -5.629 -2.209 1.00 0.00 C ATOM 369 O VAL A 23 -14.776 -6.497 -2.099 1.00 0.00 O ATOM 370 CB VAL A 23 -11.668 -6.425 -1.504 1.00 0.00 C ATOM 371 CG1 VAL A 23 -12.137 -7.810 -1.057 1.00 0.00 C ATOM 372 CG2 VAL A 23 -10.200 -6.501 -1.931 1.00 0.00 C ATOM 0 H VAL A 23 -11.373 -4.155 -2.634 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.563 -6.744 -3.437 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.774 -5.721 -0.678 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.532 -8.145 -0.214 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -13.183 -7.760 -0.756 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -12.030 -8.514 -1.882 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.593 -6.836 -1.090 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.097 -7.206 -2.756 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -9.863 -5.515 -2.251 1.00 0.00 H new ATOM 382 N ILE A 24 -14.206 -4.384 -1.926 1.00 0.00 N ATOM 383 CA ILE A 24 -15.571 -4.010 -1.459 1.00 0.00 C ATOM 384 C ILE A 24 -16.173 -2.973 -2.414 1.00 0.00 C ATOM 385 O ILE A 24 -17.290 -2.529 -2.238 1.00 0.00 O ATOM 386 CB ILE A 24 -15.484 -3.422 -0.048 1.00 0.00 C ATOM 387 CG1 ILE A 24 -15.236 -4.550 0.957 1.00 0.00 C ATOM 388 CG2 ILE A 24 -16.795 -2.714 0.299 1.00 0.00 C ATOM 389 CD1 ILE A 24 -13.811 -5.080 0.792 1.00 0.00 C ATOM 0 H ILE A 24 -13.544 -3.612 -1.998 1.00 0.00 H new ATOM 0 HA ILE A 24 -16.206 -4.896 -1.443 1.00 0.00 H new ATOM 0 HB ILE A 24 -14.664 -2.705 -0.006 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -15.383 -4.184 1.973 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -15.954 -5.355 0.801 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -16.728 -2.297 1.304 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -16.975 -1.911 -0.416 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -17.617 -3.429 0.256 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -13.636 -5.883 1.508 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -13.680 -5.462 -0.220 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -13.100 -4.273 0.970 1.00 0.00 H new ATOM 401 N LYS A 25 -15.442 -2.584 -3.424 1.00 0.00 N ATOM 402 CA LYS A 25 -15.975 -1.578 -4.386 1.00 0.00 C ATOM 403 C LYS A 25 -15.698 -2.045 -5.816 1.00 0.00 C ATOM 404 O LYS A 25 -14.856 -1.502 -6.505 1.00 0.00 O ATOM 405 CB LYS A 25 -15.292 -0.230 -4.146 1.00 0.00 C ATOM 406 CG LYS A 25 -16.240 0.903 -4.544 1.00 0.00 C ATOM 407 CD LYS A 25 -15.661 1.656 -5.744 1.00 0.00 C ATOM 408 CE LYS A 25 -14.618 2.665 -5.258 1.00 0.00 C ATOM 409 NZ LYS A 25 -15.005 3.954 -5.895 1.00 0.00 N ATOM 0 H LYS A 25 -14.500 -2.919 -3.624 1.00 0.00 H new ATOM 0 HA LYS A 25 -17.050 -1.470 -4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -15.014 -0.133 -3.097 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.372 -0.169 -4.727 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -17.221 0.499 -4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -16.380 1.586 -3.706 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -15.206 0.954 -6.442 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -16.457 2.170 -6.283 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -14.622 2.745 -4.171 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.612 2.366 -5.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -14.336 4.697 -5.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -14.986 3.850 -6.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -15.964 4.217 -5.592 1.00 0.00 H new ATOM 423 N ALA A 26 -16.396 -3.050 -6.270 1.00 0.00 N ATOM 424 CA ALA A 26 -16.168 -3.551 -7.654 1.00 0.00 C ATOM 425 C ALA A 26 -17.399 -4.328 -8.127 1.00 0.00 C ATOM 426 O ALA A 26 -17.287 -5.032 -9.117 1.00 0.00 O ATOM 427 CB ALA A 26 -14.948 -4.473 -7.665 1.00 0.00 C ATOM 428 OXT ALA A 26 -18.434 -4.204 -7.492 1.00 0.00 O ATOM 0 H ALA A 26 -17.114 -3.545 -5.742 1.00 0.00 H new ATOM 0 HA ALA A 26 -15.994 -2.707 -8.322 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -14.779 -4.841 -8.677 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.071 -3.920 -7.329 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.123 -5.316 -6.997 1.00 0.00 H new TER 434 ALA A 26