USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 221 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 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 122:sc= 0.0883 USER MOD Single : A 20 GLN : amide:sc= -0.912 K(o=-0.91,f=-4.5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -27.737 26.814 2.508 1.00 0.00 N ATOM 2 CA THR A 1 -26.942 26.400 3.652 1.00 0.00 C ATOM 3 C THR A 1 -27.764 25.499 4.575 1.00 0.00 C ATOM 4 O THR A 1 -27.414 24.339 4.789 1.00 0.00 O ATOM 5 CB THR A 1 -26.418 27.660 4.343 1.00 0.00 C ATOM 6 OG1 THR A 1 -25.476 28.197 3.418 1.00 0.00 O ATOM 7 CG2 THR A 1 -25.582 27.342 5.584 1.00 0.00 C ATOM 0 H1 THR A 1 -27.165 27.425 1.891 1.00 0.00 H new ATOM 0 H2 THR A 1 -28.044 25.974 1.976 1.00 0.00 H new ATOM 0 H3 THR A 1 -28.572 27.339 2.837 1.00 0.00 H new ATOM 0 HA THR A 1 -26.086 25.800 3.343 1.00 0.00 H new ATOM 0 HB THR A 1 -27.258 28.296 4.624 1.00 0.00 H new ATOM 0 HG1 THR A 1 -25.088 29.018 3.786 1.00 0.00 H new ATOM 0 HG21 THR A 1 -25.235 28.271 6.036 1.00 0.00 H new ATOM 0 HG22 THR A 1 -26.191 26.794 6.303 1.00 0.00 H new ATOM 0 HG23 THR A 1 -24.723 26.734 5.298 1.00 0.00 H new ATOM 15 N SER A 2 -28.842 26.066 5.096 1.00 0.00 N ATOM 16 CA SER A 2 -29.717 25.327 5.991 1.00 0.00 C ATOM 17 C SER A 2 -30.741 24.529 5.182 1.00 0.00 C ATOM 18 O SER A 2 -31.407 23.644 5.717 1.00 0.00 O ATOM 19 CB SER A 2 -30.429 26.268 6.966 1.00 0.00 C ATOM 20 OG SER A 2 -31.084 25.557 8.012 1.00 0.00 O ATOM 0 H SER A 2 -29.130 27.028 4.916 1.00 0.00 H new ATOM 0 HA SER A 2 -29.106 24.637 6.573 1.00 0.00 H new ATOM 0 HB2 SER A 2 -29.705 26.960 7.396 1.00 0.00 H new ATOM 0 HB3 SER A 2 -31.159 26.868 6.423 1.00 0.00 H new ATOM 0 HG SER A 2 -31.525 26.193 8.614 1.00 0.00 H new ATOM 26 N SER A 3 -30.834 24.870 3.905 1.00 0.00 N ATOM 27 CA SER A 3 -31.765 24.196 3.016 1.00 0.00 C ATOM 28 C SER A 3 -31.075 23.014 2.333 1.00 0.00 C ATOM 29 O SER A 3 -31.283 22.770 1.146 1.00 0.00 O ATOM 30 CB SER A 3 -32.324 25.161 1.969 1.00 0.00 C ATOM 31 OG SER A 3 -33.600 24.747 1.487 1.00 0.00 O ATOM 0 H SER A 3 -30.280 25.604 3.465 1.00 0.00 H new ATOM 0 HA SER A 3 -32.599 23.826 3.612 1.00 0.00 H new ATOM 0 HB2 SER A 3 -32.406 26.158 2.402 1.00 0.00 H new ATOM 0 HB3 SER A 3 -31.627 25.233 1.134 1.00 0.00 H new ATOM 0 HG SER A 3 -33.923 25.390 0.822 1.00 0.00 H new ATOM 37 N ILE A 4 -30.267 22.311 3.114 1.00 0.00 N ATOM 38 CA ILE A 4 -29.544 21.160 2.599 1.00 0.00 C ATOM 39 C ILE A 4 -29.571 20.039 3.640 1.00 0.00 C ATOM 40 O ILE A 4 -30.085 18.954 3.375 1.00 0.00 O ATOM 41 CB ILE A 4 -28.133 21.563 2.166 1.00 0.00 C ATOM 42 CG1 ILE A 4 -28.175 22.467 0.932 1.00 0.00 C ATOM 43 CG2 ILE A 4 -27.254 20.331 1.944 1.00 0.00 C ATOM 44 CD1 ILE A 4 -26.989 23.433 0.919 1.00 0.00 C ATOM 0 H ILE A 4 -30.097 22.516 4.099 1.00 0.00 H new ATOM 0 HA ILE A 4 -30.030 20.775 1.702 1.00 0.00 H new ATOM 0 HB ILE A 4 -27.681 22.140 2.973 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -28.161 21.857 0.029 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -29.108 23.031 0.921 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -26.257 20.646 1.637 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -27.185 19.761 2.871 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -27.693 19.706 1.166 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -27.043 24.064 0.032 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -27.019 24.058 1.811 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -26.058 22.866 0.905 1.00 0.00 H new ATOM 56 N VAL A 5 -29.012 20.341 4.802 1.00 0.00 N ATOM 57 CA VAL A 5 -28.965 19.372 5.884 1.00 0.00 C ATOM 58 C VAL A 5 -30.300 18.628 5.954 1.00 0.00 C ATOM 59 O VAL A 5 -30.342 17.406 5.820 1.00 0.00 O ATOM 60 CB VAL A 5 -28.600 20.070 7.196 1.00 0.00 C ATOM 61 CG1 VAL A 5 -28.822 19.141 8.391 1.00 0.00 C ATOM 62 CG2 VAL A 5 -27.160 20.584 7.161 1.00 0.00 C ATOM 0 H VAL A 5 -28.588 21.243 5.018 1.00 0.00 H new ATOM 0 HA VAL A 5 -28.188 18.630 5.699 1.00 0.00 H new ATOM 0 HB VAL A 5 -29.260 20.930 7.313 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -28.555 19.661 9.311 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -29.870 18.846 8.432 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -28.199 18.253 8.282 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.926 21.076 8.105 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -26.478 19.747 7.009 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -27.048 21.296 6.343 1.00 0.00 H new ATOM 72 N HIS A 6 -31.359 19.396 6.164 1.00 0.00 N ATOM 73 CA HIS A 6 -32.692 18.825 6.254 1.00 0.00 C ATOM 74 C HIS A 6 -32.888 17.800 5.134 1.00 0.00 C ATOM 75 O HIS A 6 -33.296 16.668 5.388 1.00 0.00 O ATOM 76 CB HIS A 6 -33.756 19.924 6.244 1.00 0.00 C ATOM 77 CG HIS A 6 -35.060 19.524 6.892 1.00 0.00 C ATOM 78 ND1 HIS A 6 -35.249 19.534 8.263 1.00 0.00 N ATOM 79 CD2 HIS A 6 -36.235 19.102 6.344 1.00 0.00 C ATOM 80 CE1 HIS A 6 -36.486 19.134 8.517 1.00 0.00 C ATOM 81 NE2 HIS A 6 -37.096 18.866 7.327 1.00 0.00 N ATOM 0 H HIS A 6 -31.321 20.409 6.274 1.00 0.00 H new ATOM 0 HA HIS A 6 -32.803 18.301 7.203 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -33.362 20.801 6.757 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -33.950 20.218 5.212 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -36.432 18.980 5.289 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -36.933 19.037 9.495 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -38.055 18.538 7.211 1.00 0.00 H new ATOM 90 N LEU A 7 -32.587 18.235 3.919 1.00 0.00 N ATOM 91 CA LEU A 7 -32.724 17.369 2.760 1.00 0.00 C ATOM 92 C LEU A 7 -31.916 16.090 2.985 1.00 0.00 C ATOM 93 O LEU A 7 -32.478 14.997 3.039 1.00 0.00 O ATOM 94 CB LEU A 7 -32.343 18.121 1.483 1.00 0.00 C ATOM 95 CG LEU A 7 -33.284 17.936 0.290 1.00 0.00 C ATOM 96 CD1 LEU A 7 -33.342 19.203 -0.564 1.00 0.00 C ATOM 97 CD2 LEU A 7 -32.892 16.707 -0.532 1.00 0.00 C ATOM 0 H LEU A 7 -32.249 19.175 3.712 1.00 0.00 H new ATOM 0 HA LEU A 7 -33.764 17.069 2.629 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.286 19.185 1.714 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.343 17.806 1.184 1.00 0.00 H new ATOM 0 HG LEU A 7 -34.290 17.760 0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.017 19.045 -1.405 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.705 20.034 0.041 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.345 19.435 -0.938 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.576 16.599 -1.373 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.875 16.828 -0.905 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.945 15.817 0.096 1.00 0.00 H new ATOM 109 N CYS A 8 -30.609 16.268 3.111 1.00 0.00 N ATOM 110 CA CYS A 8 -29.718 15.141 3.329 1.00 0.00 C ATOM 111 C CYS A 8 -30.254 14.325 4.507 1.00 0.00 C ATOM 112 O CYS A 8 -30.027 13.119 4.586 1.00 0.00 O ATOM 113 CB CYS A 8 -28.276 15.598 3.561 1.00 0.00 C ATOM 114 SG CYS A 8 -27.360 15.609 1.976 1.00 0.00 S ATOM 0 H CYS A 8 -30.146 17.176 3.066 1.00 0.00 H new ATOM 0 HA CYS A 8 -29.693 14.515 2.437 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -28.268 16.595 4.002 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -27.784 14.932 4.270 1.00 0.00 H new ATOM 0 HG CYS A 8 -26.138 16.001 2.184 1.00 0.00 H new ATOM 120 N ALA A 9 -30.957 15.016 5.393 1.00 0.00 N ATOM 121 CA ALA A 9 -31.527 14.370 6.563 1.00 0.00 C ATOM 122 C ALA A 9 -32.477 13.258 6.113 1.00 0.00 C ATOM 123 O ALA A 9 -32.423 12.144 6.632 1.00 0.00 O ATOM 124 CB ALA A 9 -32.226 15.416 7.434 1.00 0.00 C ATOM 0 H ALA A 9 -31.145 16.016 5.324 1.00 0.00 H new ATOM 0 HA ALA A 9 -30.745 13.912 7.168 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -32.654 14.932 8.312 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -31.503 16.168 7.751 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -33.020 15.895 6.861 1.00 0.00 H new ATOM 130 N ILE A 10 -33.324 13.598 5.153 1.00 0.00 N ATOM 131 CA ILE A 10 -34.284 12.642 4.628 1.00 0.00 C ATOM 132 C ILE A 10 -33.575 11.693 3.660 1.00 0.00 C ATOM 133 O ILE A 10 -33.701 10.475 3.775 1.00 0.00 O ATOM 134 CB ILE A 10 -35.481 13.368 4.012 1.00 0.00 C ATOM 135 CG1 ILE A 10 -36.215 14.205 5.061 1.00 0.00 C ATOM 136 CG2 ILE A 10 -36.416 12.383 3.307 1.00 0.00 C ATOM 137 CD1 ILE A 10 -35.919 15.695 4.879 1.00 0.00 C ATOM 0 H ILE A 10 -33.366 14.523 4.725 1.00 0.00 H new ATOM 0 HA ILE A 10 -34.692 12.030 5.433 1.00 0.00 H new ATOM 0 HB ILE A 10 -35.109 14.057 3.254 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -37.288 14.032 4.984 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -35.912 13.890 6.060 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -37.259 12.925 2.878 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -35.873 11.870 2.514 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -36.784 11.652 4.027 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -36.453 16.267 5.637 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -34.848 15.868 4.981 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -36.245 16.012 3.889 1.00 0.00 H new ATOM 149 N SER A 11 -32.844 12.288 2.728 1.00 0.00 N ATOM 150 CA SER A 11 -32.114 11.511 1.741 1.00 0.00 C ATOM 151 C SER A 11 -30.934 10.797 2.404 1.00 0.00 C ATOM 152 O SER A 11 -29.779 11.059 2.070 1.00 0.00 O ATOM 153 CB SER A 11 -31.623 12.398 0.595 1.00 0.00 C ATOM 154 OG SER A 11 -32.535 12.411 -0.499 1.00 0.00 O ATOM 0 H SER A 11 -32.742 13.299 2.636 1.00 0.00 H new ATOM 0 HA SER A 11 -32.792 10.766 1.323 1.00 0.00 H new ATOM 0 HB2 SER A 11 -31.480 13.415 0.960 1.00 0.00 H new ATOM 0 HB3 SER A 11 -30.651 12.043 0.252 1.00 0.00 H new ATOM 0 HG SER A 11 -32.186 12.990 -1.209 1.00 0.00 H new ATOM 160 N LEU A 12 -31.265 9.910 3.331 1.00 0.00 N ATOM 161 CA LEU A 12 -30.247 9.158 4.043 1.00 0.00 C ATOM 162 C LEU A 12 -30.866 7.876 4.605 1.00 0.00 C ATOM 163 O LEU A 12 -30.447 6.774 4.252 1.00 0.00 O ATOM 164 CB LEU A 12 -29.578 10.033 5.104 1.00 0.00 C ATOM 165 CG LEU A 12 -28.118 10.410 4.840 1.00 0.00 C ATOM 166 CD1 LEU A 12 -27.640 11.476 5.828 1.00 0.00 C ATOM 167 CD2 LEU A 12 -27.221 9.171 4.854 1.00 0.00 C ATOM 0 H LEU A 12 -32.224 9.696 3.605 1.00 0.00 H new ATOM 0 HA LEU A 12 -29.450 8.857 3.363 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -30.157 10.951 5.207 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -29.631 9.514 6.061 1.00 0.00 H new ATOM 0 HG LEU A 12 -28.052 10.844 3.842 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -26.600 11.726 5.619 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -28.256 12.370 5.725 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -27.723 11.093 6.845 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -26.189 9.467 4.664 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -27.286 8.686 5.828 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -27.548 8.476 4.080 1.00 0.00 H new ATOM 179 N ASP A 13 -31.852 8.062 5.469 1.00 0.00 N ATOM 180 CA ASP A 13 -32.533 6.935 6.083 1.00 0.00 C ATOM 181 C ASP A 13 -32.761 5.848 5.030 1.00 0.00 C ATOM 182 O ASP A 13 -32.377 4.696 5.229 1.00 0.00 O ATOM 183 CB ASP A 13 -33.897 7.350 6.636 1.00 0.00 C ATOM 184 CG ASP A 13 -34.651 6.252 7.390 1.00 0.00 C ATOM 185 OD1 ASP A 13 -34.091 5.768 8.397 1.00 0.00 O ATOM 186 OD2 ASP A 13 -35.769 5.921 6.941 1.00 0.00 O ATOM 0 H ASP A 13 -32.196 8.977 5.759 1.00 0.00 H new ATOM 0 HA ASP A 13 -31.910 6.568 6.899 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -33.758 8.199 7.305 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -34.518 7.694 5.809 1.00 0.00 H new ATOM 191 N ARG A 14 -33.383 6.253 3.933 1.00 0.00 N ATOM 192 CA ARG A 14 -33.667 5.328 2.849 1.00 0.00 C ATOM 193 C ARG A 14 -32.490 4.372 2.646 1.00 0.00 C ATOM 194 O ARG A 14 -32.686 3.175 2.437 1.00 0.00 O ATOM 195 CB ARG A 14 -33.938 6.077 1.542 1.00 0.00 C ATOM 196 CG ARG A 14 -34.863 5.270 0.630 1.00 0.00 C ATOM 197 CD ARG A 14 -34.061 4.335 -0.277 1.00 0.00 C ATOM 198 NE ARG A 14 -34.961 3.343 -0.906 1.00 0.00 N ATOM 199 CZ ARG A 14 -34.676 2.679 -2.034 1.00 0.00 C ATOM 200 NH1 ARG A 14 -33.514 2.896 -2.665 1.00 0.00 N ATOM 201 NH2 ARG A 14 -35.554 1.797 -2.532 1.00 0.00 N ATOM 0 H ARG A 14 -33.698 7.209 3.771 1.00 0.00 H new ATOM 0 HA ARG A 14 -34.558 4.762 3.121 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -34.390 7.045 1.760 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -32.996 6.273 1.029 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -35.558 4.688 1.235 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -35.461 5.948 0.021 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -33.549 4.913 -1.047 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -33.292 3.824 0.303 1.00 0.00 H new ATOM 0 HE ARG A 14 -35.854 3.153 -0.452 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -32.846 3.567 -2.286 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -33.298 2.390 -3.524 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -36.439 1.632 -2.052 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -35.337 1.291 -3.391 1.00 0.00 H new ATOM 215 N TYR A 15 -31.292 4.935 2.713 1.00 0.00 N ATOM 216 CA TYR A 15 -30.084 4.147 2.539 1.00 0.00 C ATOM 217 C TYR A 15 -29.542 3.668 3.888 1.00 0.00 C ATOM 218 O TYR A 15 -28.351 3.800 4.165 1.00 0.00 O ATOM 219 CB TYR A 15 -29.059 5.084 1.896 1.00 0.00 C ATOM 220 CG TYR A 15 -29.570 5.798 0.642 1.00 0.00 C ATOM 221 CD1 TYR A 15 -30.018 5.063 -0.436 1.00 0.00 C ATOM 222 CD2 TYR A 15 -29.581 7.177 0.591 1.00 0.00 C ATOM 223 CE1 TYR A 15 -30.499 5.735 -1.616 1.00 0.00 C ATOM 224 CE2 TYR A 15 -30.062 7.849 -0.589 1.00 0.00 C ATOM 225 CZ TYR A 15 -30.497 7.095 -1.634 1.00 0.00 C ATOM 226 OH TYR A 15 -30.951 7.729 -2.748 1.00 0.00 O ATOM 0 H TYR A 15 -31.133 5.928 2.885 1.00 0.00 H new ATOM 0 HA TYR A 15 -30.285 3.265 1.931 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -28.755 5.831 2.629 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -28.169 4.510 1.638 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -30.008 3.984 -0.395 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -29.229 7.752 1.435 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -30.853 5.172 -2.467 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -30.077 8.928 -0.643 1.00 0.00 H new ATOM 0 HH TYR A 15 -30.893 8.699 -2.619 1.00 0.00 H new ATOM 236 N TRP A 16 -30.444 3.123 4.691 1.00 0.00 N ATOM 237 CA TRP A 16 -30.072 2.624 6.004 1.00 0.00 C ATOM 238 C TRP A 16 -30.292 1.110 6.014 1.00 0.00 C ATOM 239 O TRP A 16 -29.334 0.340 6.069 1.00 0.00 O ATOM 240 CB TRP A 16 -30.848 3.348 7.106 1.00 0.00 C ATOM 241 CG TRP A 16 -30.594 2.797 8.511 1.00 0.00 C ATOM 242 CD1 TRP A 16 -31.492 2.332 9.389 1.00 0.00 C ATOM 243 CD2 TRP A 16 -29.315 2.673 9.167 1.00 0.00 C ATOM 244 NE1 TRP A 16 -30.888 1.918 10.559 1.00 0.00 N ATOM 245 CE2 TRP A 16 -29.522 2.132 10.420 1.00 0.00 C ATOM 246 CE3 TRP A 16 -28.025 3.007 8.717 1.00 0.00 C ATOM 247 CZ2 TRP A 16 -28.485 1.877 11.326 1.00 0.00 C ATOM 248 CZ3 TRP A 16 -27.000 2.746 9.634 1.00 0.00 C ATOM 249 CH2 TRP A 16 -27.192 2.202 10.899 1.00 0.00 C ATOM 0 H TRP A 16 -31.431 3.016 4.458 1.00 0.00 H new ATOM 0 HA TRP A 16 -29.020 2.825 6.209 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -30.583 4.405 7.088 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -31.914 3.283 6.888 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -32.555 2.287 9.205 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -31.358 1.527 11.375 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -27.840 3.431 7.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -28.673 1.453 12.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -25.989 2.984 9.338 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -26.347 2.031 11.550 1.00 0.00 H new ATOM 260 N SER A 17 -31.560 0.728 5.960 1.00 0.00 N ATOM 261 CA SER A 17 -31.918 -0.680 5.962 1.00 0.00 C ATOM 262 C SER A 17 -31.001 -1.455 5.012 1.00 0.00 C ATOM 263 O SER A 17 -30.362 -2.425 5.415 1.00 0.00 O ATOM 264 CB SER A 17 -33.382 -0.877 5.564 1.00 0.00 C ATOM 265 OG SER A 17 -33.833 -2.203 5.826 1.00 0.00 O ATOM 0 H SER A 17 -32.352 1.369 5.915 1.00 0.00 H new ATOM 0 HA SER A 17 -31.790 -1.064 6.974 1.00 0.00 H new ATOM 0 HB2 SER A 17 -34.005 -0.168 6.110 1.00 0.00 H new ATOM 0 HB3 SER A 17 -33.502 -0.656 4.503 1.00 0.00 H new ATOM 0 HG SER A 17 -34.772 -2.288 5.560 1.00 0.00 H new ATOM 271 N ILE A 18 -30.967 -0.996 3.770 1.00 0.00 N ATOM 272 CA ILE A 18 -30.139 -1.634 2.760 1.00 0.00 C ATOM 273 C ILE A 18 -28.726 -1.828 3.313 1.00 0.00 C ATOM 274 O ILE A 18 -28.256 -2.957 3.441 1.00 0.00 O ATOM 275 CB ILE A 18 -30.184 -0.842 1.452 1.00 0.00 C ATOM 276 CG1 ILE A 18 -31.597 -0.833 0.864 1.00 0.00 C ATOM 277 CG2 ILE A 18 -29.152 -1.371 0.454 1.00 0.00 C ATOM 278 CD1 ILE A 18 -32.254 0.538 1.037 1.00 0.00 C ATOM 0 H ILE A 18 -31.499 -0.191 3.440 1.00 0.00 H new ATOM 0 HA ILE A 18 -30.526 -2.624 2.520 1.00 0.00 H new ATOM 0 HB ILE A 18 -29.919 0.193 1.671 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -31.556 -1.090 -0.195 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -32.203 -1.595 1.353 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -29.205 -0.790 -0.467 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -28.153 -1.282 0.882 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -29.361 -2.418 0.235 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -33.257 0.517 0.611 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -32.316 0.781 2.098 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -31.658 1.294 0.526 1.00 0.00 H new ATOM 290 N THR A 19 -28.088 -0.709 3.625 1.00 0.00 N ATOM 291 CA THR A 19 -26.738 -0.742 4.161 1.00 0.00 C ATOM 292 C THR A 19 -26.582 -1.908 5.140 1.00 0.00 C ATOM 293 O THR A 19 -25.673 -2.725 4.997 1.00 0.00 O ATOM 294 CB THR A 19 -26.446 0.622 4.789 1.00 0.00 C ATOM 295 OG1 THR A 19 -26.203 1.473 3.672 1.00 0.00 O ATOM 296 CG2 THR A 19 -25.127 0.639 5.564 1.00 0.00 C ATOM 0 H THR A 19 -28.481 0.226 3.517 1.00 0.00 H new ATOM 0 HA THR A 19 -26.004 -0.918 3.375 1.00 0.00 H new ATOM 0 HB THR A 19 -27.263 0.897 5.456 1.00 0.00 H new ATOM 0 HG1 THR A 19 -26.833 2.223 3.689 1.00 0.00 H new ATOM 0 HG21 THR A 19 -24.968 1.630 5.989 1.00 0.00 H new ATOM 0 HG22 THR A 19 -25.167 -0.098 6.366 1.00 0.00 H new ATOM 0 HG23 THR A 19 -24.306 0.397 4.890 1.00 0.00 H new ATOM 304 N GLN A 20 -27.480 -1.947 6.113 1.00 0.00 N ATOM 305 CA GLN A 20 -27.453 -2.999 7.115 1.00 0.00 C ATOM 306 C GLN A 20 -28.038 -4.292 6.543 1.00 0.00 C ATOM 307 O GLN A 20 -28.979 -4.853 7.103 1.00 0.00 O ATOM 308 CB GLN A 20 -28.201 -2.571 8.379 1.00 0.00 C ATOM 309 CG GLN A 20 -27.278 -1.804 9.329 1.00 0.00 C ATOM 310 CD GLN A 20 -26.311 -2.754 10.039 1.00 0.00 C ATOM 311 OE1 GLN A 20 -25.896 -3.771 9.507 1.00 0.00 O ATOM 312 NE2 GLN A 20 -25.976 -2.367 11.267 1.00 0.00 N ATOM 0 H GLN A 20 -28.231 -1.267 6.229 1.00 0.00 H new ATOM 0 HA GLN A 20 -26.415 -3.184 7.392 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -29.051 -1.945 8.108 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -28.600 -3.450 8.885 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -26.715 -1.057 8.770 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -27.874 -1.268 10.067 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -26.360 -1.504 11.652 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -25.335 -2.933 11.823 1.00 0.00 H new ATOM 321 N ALA A 21 -27.457 -4.727 5.435 1.00 0.00 N ATOM 322 CA ALA A 21 -27.909 -5.944 4.782 1.00 0.00 C ATOM 323 C ALA A 21 -27.038 -6.211 3.552 1.00 0.00 C ATOM 324 O ALA A 21 -26.624 -7.344 3.315 1.00 0.00 O ATOM 325 CB ALA A 21 -29.392 -5.813 4.429 1.00 0.00 C ATOM 0 H ALA A 21 -26.677 -4.259 4.973 1.00 0.00 H new ATOM 0 HA ALA A 21 -27.807 -6.799 5.450 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -29.731 -6.726 3.939 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -29.970 -5.653 5.339 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -29.533 -4.967 3.757 1.00 0.00 H new ATOM 331 N ILE A 22 -26.788 -5.148 2.802 1.00 0.00 N ATOM 332 CA ILE A 22 -25.974 -5.253 1.603 1.00 0.00 C ATOM 333 C ILE A 22 -24.626 -5.881 1.960 1.00 0.00 C ATOM 334 O ILE A 22 -24.127 -6.742 1.237 1.00 0.00 O ATOM 335 CB ILE A 22 -25.855 -3.891 0.915 1.00 0.00 C ATOM 336 CG1 ILE A 22 -25.841 -4.045 -0.607 1.00 0.00 C ATOM 337 CG2 ILE A 22 -24.633 -3.125 1.424 1.00 0.00 C ATOM 338 CD1 ILE A 22 -26.236 -2.737 -1.294 1.00 0.00 C ATOM 0 H ILE A 22 -27.135 -4.210 3.001 1.00 0.00 H new ATOM 0 HA ILE A 22 -26.450 -5.911 0.876 1.00 0.00 H new ATOM 0 HB ILE A 22 -26.735 -3.301 1.171 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -24.847 -4.347 -0.936 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -26.529 -4.837 -0.902 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -24.572 -2.161 0.919 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -24.724 -2.967 2.499 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -23.731 -3.701 1.217 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -26.218 -2.874 -2.375 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -27.240 -2.451 -0.981 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -25.532 -1.953 -1.016 1.00 0.00 H new ATOM 350 N GLU A 23 -24.074 -5.427 3.075 1.00 0.00 N ATOM 351 CA GLU A 23 -22.793 -5.934 3.537 1.00 0.00 C ATOM 352 C GLU A 23 -22.927 -7.393 3.977 1.00 0.00 C ATOM 353 O GLU A 23 -21.952 -8.143 3.958 1.00 0.00 O ATOM 354 CB GLU A 23 -22.237 -5.068 4.670 1.00 0.00 C ATOM 355 CG GLU A 23 -20.769 -5.400 4.944 1.00 0.00 C ATOM 356 CD GLU A 23 -20.297 -4.761 6.251 1.00 0.00 C ATOM 357 OE1 GLU A 23 -19.884 -3.582 6.190 1.00 0.00 O ATOM 358 OE2 GLU A 23 -20.358 -5.465 7.282 1.00 0.00 O ATOM 0 H GLU A 23 -24.491 -4.713 3.673 1.00 0.00 H new ATOM 0 HA GLU A 23 -22.086 -5.888 2.709 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -22.332 -4.014 4.408 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -22.824 -5.226 5.575 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -20.641 -6.481 4.997 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -20.152 -5.046 4.118 1.00 0.00 H new ATOM 365 N TYR A 24 -24.142 -7.752 4.363 1.00 0.00 N ATOM 366 CA TYR A 24 -24.416 -9.108 4.807 1.00 0.00 C ATOM 367 C TYR A 24 -24.040 -10.125 3.727 1.00 0.00 C ATOM 368 O TYR A 24 -23.517 -11.195 4.033 1.00 0.00 O ATOM 369 CB TYR A 24 -25.925 -9.176 5.050 1.00 0.00 C ATOM 370 CG TYR A 24 -26.343 -10.225 6.082 1.00 0.00 C ATOM 371 CD1 TYR A 24 -26.626 -11.515 5.680 1.00 0.00 C ATOM 372 CD2 TYR A 24 -26.437 -9.882 7.415 1.00 0.00 C ATOM 373 CE1 TYR A 24 -27.019 -12.502 6.651 1.00 0.00 C ATOM 374 CE2 TYR A 24 -26.831 -10.869 8.387 1.00 0.00 C ATOM 375 CZ TYR A 24 -27.102 -12.131 7.957 1.00 0.00 C ATOM 376 OH TYR A 24 -27.473 -13.064 8.874 1.00 0.00 O ATOM 0 H TYR A 24 -24.948 -7.127 4.378 1.00 0.00 H new ATOM 0 HA TYR A 24 -23.837 -9.343 5.700 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -26.274 -8.198 5.380 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -26.425 -9.391 4.106 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -26.552 -11.784 4.637 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -26.215 -8.873 7.730 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -27.243 -13.515 6.349 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -26.910 -10.613 9.433 1.00 0.00 H new ATOM 0 HH TYR A 24 -27.489 -12.658 9.766 1.00 0.00 H new ATOM 386 N ASN A 25 -24.321 -9.754 2.486 1.00 0.00 N ATOM 387 CA ASN A 25 -24.019 -10.621 1.360 1.00 0.00 C ATOM 388 C ASN A 25 -23.250 -9.825 0.303 1.00 0.00 C ATOM 389 O ASN A 25 -23.799 -9.482 -0.742 1.00 0.00 O ATOM 390 CB ASN A 25 -25.300 -11.151 0.713 1.00 0.00 C ATOM 391 CG ASN A 25 -25.633 -12.554 1.224 1.00 0.00 C ATOM 392 OD1 ASN A 25 -25.097 -13.551 0.770 1.00 0.00 O ATOM 393 ND2 ASN A 25 -26.544 -12.575 2.192 1.00 0.00 N ATOM 0 H ASN A 25 -24.754 -8.865 2.236 1.00 0.00 H new ATOM 0 HA ASN A 25 -23.428 -11.460 1.729 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -26.127 -10.475 0.930 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -25.182 -11.173 -0.370 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -26.834 -13.464 2.601 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -26.953 -11.703 2.526 1.00 0.00 H new ATOM 400 N LEU A 26 -21.990 -9.556 0.612 1.00 0.00 N ATOM 401 CA LEU A 26 -21.139 -8.808 -0.299 1.00 0.00 C ATOM 402 C LEU A 26 -19.954 -9.681 -0.715 1.00 0.00 C ATOM 403 O LEU A 26 -19.835 -10.058 -1.880 1.00 0.00 O ATOM 404 CB LEU A 26 -20.731 -7.473 0.326 1.00 0.00 C ATOM 405 CG LEU A 26 -19.872 -6.558 -0.550 1.00 0.00 C ATOM 406 CD1 LEU A 26 -20.745 -5.691 -1.459 1.00 0.00 C ATOM 407 CD2 LEU A 26 -18.921 -5.717 0.304 1.00 0.00 C ATOM 0 H LEU A 26 -21.538 -9.842 1.480 1.00 0.00 H new ATOM 0 HA LEU A 26 -21.683 -8.555 -1.209 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -21.636 -6.933 0.604 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -20.186 -7.677 1.248 1.00 0.00 H new ATOM 0 HG LEU A 26 -19.257 -7.183 -1.197 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -20.110 -5.050 -2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -21.345 -6.331 -2.106 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -21.404 -5.073 -0.849 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -18.322 -5.076 -0.343 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -19.499 -5.100 0.992 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -18.263 -6.375 0.872 1.00 0.00 H new ATOM 419 N LYS A 27 -19.106 -9.976 0.260 1.00 0.00 N ATOM 420 CA LYS A 27 -17.934 -10.797 0.009 1.00 0.00 C ATOM 421 C LYS A 27 -17.802 -11.843 1.118 1.00 0.00 C ATOM 422 O LYS A 27 -16.819 -11.848 1.858 1.00 0.00 O ATOM 423 CB LYS A 27 -16.692 -9.920 -0.161 1.00 0.00 C ATOM 424 CG LYS A 27 -15.724 -10.530 -1.177 1.00 0.00 C ATOM 425 CD LYS A 27 -14.928 -9.441 -1.898 1.00 0.00 C ATOM 426 CE LYS A 27 -13.657 -10.016 -2.526 1.00 0.00 C ATOM 427 NZ LYS A 27 -12.712 -8.930 -2.871 1.00 0.00 N ATOM 0 H LYS A 27 -19.208 -9.661 1.225 1.00 0.00 H new ATOM 0 HA LYS A 27 -18.043 -11.340 -0.930 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -16.988 -8.924 -0.489 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -16.191 -9.804 0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -15.040 -11.210 -0.670 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -16.280 -11.121 -1.905 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -15.546 -8.986 -2.672 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -14.665 -8.651 -1.194 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -13.184 -10.711 -1.832 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -13.911 -10.583 -3.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.855 -9.338 -3.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.161 -8.282 -3.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.456 -8.406 -2.010 1.00 0.00 H new