USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 157 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 155:sc= -2.73 (180deg=-4.82!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -47:sc= 0.0458 USER MOD Single : A 15 SER OG : rot 140:sc= -1.87! USER MOD Single : A 16 SER OG : rot 77:sc= 0.0663 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0412 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 12.145 -2.341 18.782 1.00 1.00 N ATOM 2 CA ASP A 1 11.079 -1.813 17.881 1.00 1.00 C ATOM 3 C ASP A 1 10.293 -2.969 17.261 1.00 1.00 C ATOM 4 O ASP A 1 9.084 -3.039 17.370 1.00 1.00 O ATOM 5 CB ASP A 1 11.826 -1.030 16.801 1.00 1.00 C ATOM 6 CG ASP A 1 10.816 -0.338 15.882 1.00 1.00 C ATOM 7 OD1 ASP A 1 10.342 -0.983 14.962 1.00 1.00 O ATOM 8 OD2 ASP A 1 10.536 0.826 16.113 1.00 1.00 O ATOM 0 H1 ASP A 1 12.673 -1.547 19.198 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.711 -2.903 19.541 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.796 -2.941 18.236 1.00 1.00 H new ATOM 0 HA ASP A 1 10.360 -1.189 18.411 1.00 1.00 H new ATOM 0 HB2 ASP A 1 12.482 -0.291 17.261 1.00 1.00 H new ATOM 0 HB3 ASP A 1 12.460 -1.702 16.222 1.00 1.00 H new ATOM 14 N PHE A 2 10.966 -3.878 16.613 1.00 1.00 N ATOM 15 CA PHE A 2 10.252 -5.029 15.990 1.00 1.00 C ATOM 16 C PHE A 2 9.241 -5.612 16.978 1.00 1.00 C ATOM 17 O PHE A 2 8.109 -5.888 16.630 1.00 1.00 O ATOM 18 CB PHE A 2 11.343 -6.048 15.670 1.00 1.00 C ATOM 19 CG PHE A 2 10.727 -7.254 15.006 1.00 1.00 C ATOM 20 CD1 PHE A 2 9.897 -8.110 15.741 1.00 1.00 C ATOM 21 CD2 PHE A 2 10.985 -7.520 13.657 1.00 1.00 C ATOM 22 CE1 PHE A 2 9.326 -9.230 15.126 1.00 1.00 C ATOM 23 CE2 PHE A 2 10.414 -8.640 13.041 1.00 1.00 C ATOM 24 CZ PHE A 2 9.584 -9.494 13.776 1.00 1.00 C ATOM 0 H PHE A 2 11.978 -3.875 16.487 1.00 1.00 H new ATOM 0 HA PHE A 2 9.696 -4.740 15.098 1.00 1.00 H new ATOM 0 HB2 PHE A 2 12.091 -5.602 15.015 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.857 -6.346 16.584 1.00 1.00 H new ATOM 0 HD1 PHE A 2 9.698 -7.906 16.783 1.00 1.00 H new ATOM 0 HD2 PHE A 2 11.625 -6.861 13.090 1.00 1.00 H new ATOM 0 HE1 PHE A 2 8.687 -9.890 15.693 1.00 1.00 H new ATOM 0 HE2 PHE A 2 10.614 -8.845 12.000 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.142 -10.358 13.301 1.00 1.00 H new ATOM 34 N LEU A 3 9.633 -5.797 18.207 1.00 1.00 N ATOM 35 CA LEU A 3 8.684 -6.354 19.208 1.00 1.00 C ATOM 36 C LEU A 3 7.456 -5.449 19.307 1.00 1.00 C ATOM 37 O LEU A 3 6.365 -5.894 19.606 1.00 1.00 O ATOM 38 CB LEU A 3 9.455 -6.366 20.524 1.00 1.00 C ATOM 39 CG LEU A 3 9.999 -7.772 20.780 1.00 1.00 C ATOM 40 CD1 LEU A 3 8.833 -8.755 20.903 1.00 1.00 C ATOM 41 CD2 LEU A 3 10.895 -8.191 19.612 1.00 1.00 C ATOM 0 H LEU A 3 10.567 -5.587 18.560 1.00 1.00 H new ATOM 0 HA LEU A 3 8.330 -7.350 18.943 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.275 -5.648 20.485 1.00 1.00 H new ATOM 0 HB3 LEU A 3 8.803 -6.061 21.343 1.00 1.00 H new ATOM 0 HG LEU A 3 10.578 -7.776 21.704 1.00 1.00 H new ATOM 0 HD11 LEU A 3 9.220 -9.758 21.085 1.00 1.00 H new ATOM 0 HD12 LEU A 3 8.192 -8.457 21.733 1.00 1.00 H new ATOM 0 HD13 LEU A 3 8.255 -8.752 19.979 1.00 1.00 H new ATOM 0 HD21 LEU A 3 11.284 -9.193 19.793 1.00 1.00 H new ATOM 0 HD22 LEU A 3 10.315 -8.188 18.689 1.00 1.00 H new ATOM 0 HD23 LEU A 3 11.725 -7.491 19.521 1.00 1.00 H new ATOM 53 N ASN A 4 7.624 -4.181 19.045 1.00 1.00 N ATOM 54 CA ASN A 4 6.466 -3.248 19.111 1.00 1.00 C ATOM 55 C ASN A 4 5.404 -3.675 18.097 1.00 1.00 C ATOM 56 O ASN A 4 4.221 -3.648 18.373 1.00 1.00 O ATOM 57 CB ASN A 4 7.036 -1.876 18.748 1.00 1.00 C ATOM 58 CG ASN A 4 6.463 -0.816 19.690 1.00 1.00 C ATOM 59 OD1 ASN A 4 5.325 -0.414 19.550 1.00 1.00 O ATOM 60 ND2 ASN A 4 7.209 -0.341 20.650 1.00 1.00 N ATOM 0 H ASN A 4 8.513 -3.752 18.788 1.00 1.00 H new ATOM 0 HA ASN A 4 5.992 -3.239 20.093 1.00 1.00 H new ATOM 0 HB2 ASN A 4 8.123 -1.892 18.821 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.789 -1.630 17.715 1.00 1.00 H new ATOM 0 HD21 ASN A 4 6.837 0.367 21.282 1.00 1.00 H new ATOM 0 HD22 ASN A 4 8.164 -0.678 20.768 1.00 1.00 H new ATOM 67 N SER A 5 5.817 -4.079 16.925 1.00 1.00 N ATOM 68 CA SER A 5 4.824 -4.516 15.902 1.00 1.00 C ATOM 69 C SER A 5 4.169 -5.826 16.344 1.00 1.00 C ATOM 70 O SER A 5 2.960 -5.943 16.384 1.00 1.00 O ATOM 71 CB SER A 5 5.634 -4.722 14.623 1.00 1.00 C ATOM 72 OG SER A 5 4.861 -5.471 13.693 1.00 1.00 O ATOM 0 H SER A 5 6.793 -4.125 16.633 1.00 1.00 H new ATOM 0 HA SER A 5 4.024 -3.789 15.758 1.00 1.00 H new ATOM 0 HB2 SER A 5 5.908 -3.759 14.193 1.00 1.00 H new ATOM 0 HB3 SER A 5 6.563 -5.247 14.847 1.00 1.00 H new ATOM 0 HG SER A 5 5.377 -5.604 12.871 1.00 1.00 H new ATOM 78 N ALA A 6 4.955 -6.809 16.687 1.00 1.00 N ATOM 79 CA ALA A 6 4.370 -8.103 17.138 1.00 1.00 C ATOM 80 C ALA A 6 3.344 -7.844 18.243 1.00 1.00 C ATOM 81 O ALA A 6 2.427 -8.614 18.449 1.00 1.00 O ATOM 82 CB ALA A 6 5.551 -8.907 17.679 1.00 1.00 C ATOM 0 H ALA A 6 5.974 -6.773 16.675 1.00 1.00 H new ATOM 0 HA ALA A 6 3.857 -8.633 16.336 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.200 -9.877 18.032 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.285 -9.053 16.887 1.00 1.00 H new ATOM 0 HB3 ALA A 6 6.012 -8.366 18.505 1.00 1.00 H new ATOM 88 N MET A 7 3.495 -6.759 18.954 1.00 1.00 N ATOM 89 CA MET A 7 2.534 -6.439 20.045 1.00 1.00 C ATOM 90 C MET A 7 1.249 -5.848 19.459 1.00 1.00 C ATOM 91 O MET A 7 0.156 -6.249 19.804 1.00 1.00 O ATOM 92 CB MET A 7 3.250 -5.402 20.910 1.00 1.00 C ATOM 93 CG MET A 7 3.190 -5.829 22.376 1.00 1.00 C ATOM 94 SD MET A 7 2.435 -4.512 23.361 1.00 1.00 S ATOM 95 CE MET A 7 0.953 -4.288 22.347 1.00 1.00 C ATOM 0 H MET A 7 4.245 -6.080 18.825 1.00 1.00 H new ATOM 0 HA MET A 7 2.248 -7.322 20.616 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.288 -5.302 20.592 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.783 -4.425 20.786 1.00 1.00 H new ATOM 0 HG2 MET A 7 2.612 -6.748 22.474 1.00 1.00 H new ATOM 0 HG3 MET A 7 4.193 -6.043 22.744 1.00 1.00 H new ATOM 0 HE1 MET A 7 0.153 -3.872 22.959 1.00 1.00 H new ATOM 0 HE2 MET A 7 1.174 -3.606 21.526 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.639 -5.251 21.944 1.00 1.00 H new ATOM 105 N SER A 8 1.376 -4.896 18.576 1.00 1.00 N ATOM 106 CA SER A 8 0.161 -4.277 17.969 1.00 1.00 C ATOM 107 C SER A 8 -0.793 -5.362 17.458 1.00 1.00 C ATOM 108 O SER A 8 -1.980 -5.143 17.324 1.00 1.00 O ATOM 109 CB SER A 8 0.686 -3.435 16.808 1.00 1.00 C ATOM 110 OG SER A 8 0.014 -2.181 16.797 1.00 1.00 O ATOM 0 H SER A 8 2.266 -4.520 18.248 1.00 1.00 H new ATOM 0 HA SER A 8 -0.399 -3.679 18.688 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.761 -3.284 16.910 1.00 1.00 H new ATOM 0 HB3 SER A 8 0.525 -3.955 15.864 1.00 1.00 H new ATOM 0 HG SER A 8 0.349 -1.637 16.054 1.00 1.00 H new ATOM 116 N SER A 9 -0.283 -6.527 17.167 1.00 1.00 N ATOM 117 CA SER A 9 -1.163 -7.620 16.660 1.00 1.00 C ATOM 118 C SER A 9 -2.011 -8.196 17.798 1.00 1.00 C ATOM 119 O SER A 9 -3.091 -8.708 17.580 1.00 1.00 O ATOM 120 CB SER A 9 -0.204 -8.679 16.116 1.00 1.00 C ATOM 121 OG SER A 9 -0.845 -9.948 16.138 1.00 1.00 O ATOM 0 H SER A 9 0.703 -6.770 17.258 1.00 1.00 H new ATOM 0 HA SER A 9 -1.858 -7.268 15.898 1.00 1.00 H new ATOM 0 HB2 SER A 9 0.095 -8.427 15.099 1.00 1.00 H new ATOM 0 HB3 SER A 9 0.705 -8.707 16.718 1.00 1.00 H new ATOM 0 HG SER A 9 -0.234 -10.629 15.788 1.00 1.00 H new ATOM 127 N LEU A 10 -1.533 -8.119 19.010 1.00 1.00 N ATOM 128 CA LEU A 10 -2.315 -8.665 20.155 1.00 1.00 C ATOM 129 C LEU A 10 -3.206 -7.575 20.760 1.00 1.00 C ATOM 130 O LEU A 10 -4.334 -7.823 21.139 1.00 1.00 O ATOM 131 CB LEU A 10 -1.270 -9.127 21.172 1.00 1.00 C ATOM 132 CG LEU A 10 -1.394 -10.635 21.385 1.00 1.00 C ATOM 133 CD1 LEU A 10 -0.349 -11.096 22.404 1.00 1.00 C ATOM 134 CD2 LEU A 10 -2.794 -10.966 21.909 1.00 1.00 C ATOM 0 H LEU A 10 -0.635 -7.702 19.257 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.972 -9.479 19.849 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -0.269 -8.881 20.818 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -1.411 -8.603 22.117 1.00 1.00 H new ATOM 0 HG LEU A 10 -1.230 -11.147 20.437 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -0.438 -12.172 22.555 1.00 1.00 H new ATOM 0 HD12 LEU A 10 0.649 -10.863 22.032 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -0.513 -10.582 23.351 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -2.881 -12.042 22.060 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -2.959 -10.452 22.856 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -3.540 -10.640 21.184 1.00 1.00 H new ATOM 146 N TYR A 11 -2.707 -6.373 20.857 1.00 1.00 N ATOM 147 CA TYR A 11 -3.525 -5.272 21.443 1.00 1.00 C ATOM 148 C TYR A 11 -4.519 -4.737 20.410 1.00 1.00 C ATOM 149 O TYR A 11 -5.648 -4.419 20.725 1.00 1.00 O ATOM 150 CB TYR A 11 -2.512 -4.191 21.825 1.00 1.00 C ATOM 151 CG TYR A 11 -2.862 -3.630 23.183 1.00 1.00 C ATOM 152 CD1 TYR A 11 -2.477 -4.313 24.343 1.00 1.00 C ATOM 153 CD2 TYR A 11 -3.570 -2.426 23.282 1.00 1.00 C ATOM 154 CE1 TYR A 11 -2.801 -3.792 25.602 1.00 1.00 C ATOM 155 CE2 TYR A 11 -3.894 -1.906 24.540 1.00 1.00 C ATOM 156 CZ TYR A 11 -3.509 -2.589 25.700 1.00 1.00 C ATOM 157 OH TYR A 11 -3.829 -2.076 26.940 1.00 1.00 O ATOM 0 H TYR A 11 -1.770 -6.105 20.556 1.00 1.00 H new ATOM 0 HA TYR A 11 -4.112 -5.605 22.299 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.506 -4.610 21.841 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.514 -3.396 21.080 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -1.930 -5.241 24.267 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.866 -1.899 22.387 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -2.504 -4.319 26.497 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -4.441 -0.978 24.616 1.00 1.00 H new ATOM 0 HH TYR A 11 -4.320 -1.235 26.829 1.00 1.00 H new ATOM 167 N SER A 12 -4.106 -4.632 19.180 1.00 1.00 N ATOM 168 CA SER A 12 -5.021 -4.114 18.124 1.00 1.00 C ATOM 169 C SER A 12 -5.840 -5.256 17.515 1.00 1.00 C ATOM 170 O SER A 12 -6.442 -5.111 16.471 1.00 1.00 O ATOM 171 CB SER A 12 -4.100 -3.502 17.071 1.00 1.00 C ATOM 172 OG SER A 12 -4.841 -2.590 16.270 1.00 1.00 O ATOM 0 H SER A 12 -3.171 -4.883 18.858 1.00 1.00 H new ATOM 0 HA SER A 12 -5.734 -3.391 18.520 1.00 1.00 H new ATOM 0 HB2 SER A 12 -3.269 -2.988 17.553 1.00 1.00 H new ATOM 0 HB3 SER A 12 -3.671 -4.286 16.447 1.00 1.00 H new ATOM 0 HG SER A 12 -5.687 -3.005 16.000 1.00 1.00 H new ATOM 178 N GLY A 13 -5.862 -6.392 18.156 1.00 1.00 N ATOM 179 CA GLY A 13 -6.635 -7.537 17.608 1.00 1.00 C ATOM 180 C GLY A 13 -7.814 -7.859 18.529 1.00 1.00 C ATOM 181 O GLY A 13 -8.892 -8.189 18.078 1.00 1.00 O ATOM 0 H GLY A 13 -5.378 -6.575 19.035 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -6.998 -7.297 16.609 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.989 -8.410 17.511 1.00 1.00 H new ATOM 185 N TRP A 14 -7.617 -7.772 19.815 1.00 1.00 N ATOM 186 CA TRP A 14 -8.730 -8.084 20.758 1.00 1.00 C ATOM 187 C TRP A 14 -9.734 -6.931 20.810 1.00 1.00 C ATOM 188 O TRP A 14 -10.927 -7.137 20.913 1.00 1.00 O ATOM 189 CB TRP A 14 -8.055 -8.283 22.120 1.00 1.00 C ATOM 190 CG TRP A 14 -7.776 -6.960 22.766 1.00 1.00 C ATOM 191 CD1 TRP A 14 -6.606 -6.285 22.680 1.00 1.00 C ATOM 192 CD2 TRP A 14 -8.656 -6.148 23.601 1.00 1.00 C ATOM 193 NE1 TRP A 14 -6.712 -5.114 23.409 1.00 1.00 N ATOM 194 CE2 TRP A 14 -7.955 -4.984 23.995 1.00 1.00 C ATOM 195 CE3 TRP A 14 -9.981 -6.307 24.050 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -8.546 -4.013 24.805 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -10.580 -5.332 24.867 1.00 1.00 C ATOM 198 CH2 TRP A 14 -9.862 -4.188 25.244 1.00 1.00 C ATOM 0 H TRP A 14 -6.737 -7.500 20.254 1.00 1.00 H new ATOM 0 HA TRP A 14 -9.291 -8.966 20.451 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -8.697 -8.882 22.766 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -7.124 -8.836 21.994 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -5.733 -6.608 22.132 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -5.962 -4.429 23.502 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -10.542 -7.185 23.765 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -7.990 -3.132 25.091 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -11.597 -5.465 25.205 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -10.325 -3.442 25.873 1.00 1.00 H new ATOM 209 N SER A 15 -9.260 -5.719 20.749 1.00 1.00 N ATOM 210 CA SER A 15 -10.186 -4.560 20.807 1.00 1.00 C ATOM 211 C SER A 15 -10.092 -3.725 19.532 1.00 1.00 C ATOM 212 O SER A 15 -11.082 -3.230 19.030 1.00 1.00 O ATOM 213 CB SER A 15 -9.713 -3.741 22.005 1.00 1.00 C ATOM 214 OG SER A 15 -10.370 -2.480 22.002 1.00 1.00 O ATOM 0 H SER A 15 -8.272 -5.483 20.662 1.00 1.00 H new ATOM 0 HA SER A 15 -11.225 -4.876 20.900 1.00 1.00 H new ATOM 0 HB2 SER A 15 -9.928 -4.273 22.932 1.00 1.00 H new ATOM 0 HB3 SER A 15 -8.633 -3.601 21.961 1.00 1.00 H new ATOM 0 HG SER A 15 -10.609 -2.233 22.920 1.00 1.00 H new ATOM 220 N SER A 16 -8.910 -3.542 19.011 1.00 1.00 N ATOM 221 CA SER A 16 -8.774 -2.712 17.783 1.00 1.00 C ATOM 222 C SER A 16 -9.566 -1.418 17.978 1.00 1.00 C ATOM 223 O SER A 16 -10.005 -0.789 17.035 1.00 1.00 O ATOM 224 CB SER A 16 -9.377 -3.552 16.660 1.00 1.00 C ATOM 225 OG SER A 16 -8.719 -3.245 15.437 1.00 1.00 O ATOM 0 H SER A 16 -8.040 -3.928 19.379 1.00 1.00 H new ATOM 0 HA SER A 16 -7.742 -2.443 17.560 1.00 1.00 H new ATOM 0 HB2 SER A 16 -9.271 -4.613 16.887 1.00 1.00 H new ATOM 0 HB3 SER A 16 -10.445 -3.350 16.572 1.00 1.00 H new ATOM 0 HG SER A 16 -7.844 -3.686 15.416 1.00 1.00 H new ATOM 231 N PHE A 17 -9.755 -1.029 19.210 1.00 1.00 N ATOM 232 CA PHE A 17 -10.520 0.209 19.508 1.00 1.00 C ATOM 233 C PHE A 17 -9.645 1.188 20.289 1.00 1.00 C ATOM 234 O PHE A 17 -9.593 2.366 19.993 1.00 1.00 O ATOM 235 CB PHE A 17 -11.688 -0.260 20.373 1.00 1.00 C ATOM 236 CG PHE A 17 -12.548 0.922 20.748 1.00 1.00 C ATOM 237 CD1 PHE A 17 -13.215 1.648 19.755 1.00 1.00 C ATOM 238 CD2 PHE A 17 -12.675 1.293 22.093 1.00 1.00 C ATOM 239 CE1 PHE A 17 -14.009 2.747 20.106 1.00 1.00 C ATOM 240 CE2 PHE A 17 -13.470 2.390 22.444 1.00 1.00 C ATOM 241 CZ PHE A 17 -14.137 3.117 21.450 1.00 1.00 C ATOM 0 H PHE A 17 -9.406 -1.525 20.030 1.00 1.00 H new ATOM 0 HA PHE A 17 -10.852 0.723 18.606 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -12.281 -0.997 19.832 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -11.314 -0.750 21.272 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -13.118 1.361 18.718 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -12.159 0.733 22.859 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -14.522 3.309 19.340 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -13.569 2.676 23.481 1.00 1.00 H new ATOM 0 HZ PHE A 17 -14.751 3.964 21.721 1.00 1.00 H new ATOM 251 N THR A 18 -8.961 0.703 21.290 1.00 1.00 N ATOM 252 CA THR A 18 -8.085 1.595 22.104 1.00 1.00 C ATOM 253 C THR A 18 -7.340 2.576 21.194 1.00 1.00 C ATOM 254 O THR A 18 -7.079 3.703 21.565 1.00 1.00 O ATOM 255 CB THR A 18 -7.097 0.657 22.804 1.00 1.00 C ATOM 256 OG1 THR A 18 -6.211 0.105 21.841 1.00 1.00 O ATOM 257 CG2 THR A 18 -7.858 -0.469 23.507 1.00 1.00 C ATOM 0 H THR A 18 -8.971 -0.275 21.580 1.00 1.00 H new ATOM 0 HA THR A 18 -8.654 2.191 22.818 1.00 1.00 H new ATOM 0 HB THR A 18 -6.528 1.219 23.545 1.00 1.00 H new ATOM 0 HG1 THR A 18 -5.576 -0.494 22.286 1.00 1.00 H new ATOM 0 HG21 THR A 18 -7.150 -1.133 24.003 1.00 1.00 H new ATOM 0 HG22 THR A 18 -8.536 -0.043 24.247 1.00 1.00 H new ATOM 0 HG23 THR A 18 -8.432 -1.034 22.773 1.00 1.00 H new ATOM 265 N THR A 19 -6.996 2.155 20.008 1.00 1.00 N ATOM 266 CA THR A 19 -6.268 3.067 19.078 1.00 1.00 C ATOM 267 C THR A 19 -7.166 4.239 18.677 1.00 1.00 C ATOM 268 O THR A 19 -6.700 5.330 18.419 1.00 1.00 O ATOM 269 CB THR A 19 -5.926 2.206 17.859 1.00 1.00 C ATOM 270 OG1 THR A 19 -5.379 3.030 16.840 1.00 1.00 O ATOM 271 CG2 THR A 19 -7.191 1.520 17.340 1.00 1.00 C ATOM 0 H THR A 19 -7.186 1.222 19.642 1.00 1.00 H new ATOM 0 HA THR A 19 -5.375 3.494 19.534 1.00 1.00 H new ATOM 0 HB THR A 19 -5.198 1.446 18.144 1.00 1.00 H new ATOM 0 HG1 THR A 19 -5.158 2.481 16.059 1.00 1.00 H new ATOM 0 HG21 THR A 19 -6.943 0.908 16.472 1.00 1.00 H new ATOM 0 HG22 THR A 19 -7.609 0.887 18.123 1.00 1.00 H new ATOM 0 HG23 THR A 19 -7.923 2.275 17.054 1.00 1.00 H new ATOM 279 N GLY A 20 -8.451 4.021 18.623 1.00 1.00 N ATOM 280 CA GLY A 20 -9.377 5.120 18.243 1.00 1.00 C ATOM 281 C GLY A 20 -9.391 6.179 19.345 1.00 1.00 C ATOM 282 O GLY A 20 -9.407 7.365 19.082 1.00 1.00 O ATOM 0 H GLY A 20 -8.899 3.127 18.826 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -9.062 5.566 17.300 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -10.382 4.726 18.089 1.00 1.00 H new ATOM 286 N ALA A 21 -9.381 5.759 20.581 1.00 1.00 N ATOM 287 CA ALA A 21 -9.390 6.739 21.704 1.00 1.00 C ATOM 288 C ALA A 21 -8.017 7.403 21.835 1.00 1.00 C ATOM 289 O ALA A 21 -7.909 8.604 21.979 1.00 1.00 O ATOM 290 CB ALA A 21 -9.704 5.909 22.949 1.00 1.00 C ATOM 0 H ALA A 21 -9.367 4.778 20.862 1.00 1.00 H new ATOM 0 HA ALA A 21 -10.116 7.537 21.551 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -9.729 6.560 23.823 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -10.673 5.425 22.829 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -8.934 5.149 23.084 1.00 1.00 H new ATOM 296 N SER A 22 -6.968 6.628 21.785 1.00 1.00 N ATOM 297 CA SER A 22 -5.602 7.212 21.906 1.00 1.00 C ATOM 298 C SER A 22 -5.156 7.790 20.560 1.00 1.00 C ATOM 299 O SER A 22 -4.329 8.679 20.499 1.00 1.00 O ATOM 300 CB SER A 22 -4.708 6.041 22.308 1.00 1.00 C ATOM 301 OG SER A 22 -5.023 5.642 23.636 1.00 1.00 O ATOM 0 H SER A 22 -6.998 5.615 21.666 1.00 1.00 H new ATOM 0 HA SER A 22 -5.561 8.025 22.631 1.00 1.00 H new ATOM 0 HB2 SER A 22 -4.852 5.207 21.622 1.00 1.00 H new ATOM 0 HB3 SER A 22 -3.659 6.330 22.242 1.00 1.00 H new ATOM 0 HG SER A 22 -4.452 4.889 23.896 1.00 1.00 H new ATOM 307 N LYS A 23 -5.696 7.292 19.483 1.00 1.00 N ATOM 308 CA LYS A 23 -5.302 7.813 18.143 1.00 1.00 C ATOM 309 C LYS A 23 -3.780 7.932 18.052 1.00 1.00 C ATOM 310 O LYS A 23 -3.288 9.049 18.105 1.00 1.00 O ATOM 311 CB LYS A 23 -5.956 9.191 18.047 1.00 1.00 C ATOM 312 CG LYS A 23 -5.598 9.832 16.705 1.00 1.00 C ATOM 313 CD LYS A 23 -6.877 10.095 15.906 1.00 1.00 C ATOM 314 CE LYS A 23 -7.419 11.484 16.254 1.00 1.00 C ATOM 315 NZ LYS A 23 -8.893 11.378 16.073 1.00 1.00 N ATOM 316 OXT LYS A 23 -3.130 6.907 17.930 1.00 1.00 O ATOM 0 H LYS A 23 -6.393 6.547 19.472 1.00 1.00 H new ATOM 0 HA LYS A 23 -5.618 7.156 17.333 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -7.038 9.099 18.141 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -5.617 9.824 18.867 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -5.060 10.766 16.868 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -4.934 9.176 16.142 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -6.671 10.030 14.838 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -7.624 9.334 16.133 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -7.166 11.762 17.277 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -6.995 12.248 15.602 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -9.336 12.293 16.293 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -9.104 11.119 15.088 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -9.270 10.648 16.711 1.00 1.00 H new TER 330 LYS A 23