USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=11 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+ -158:sc= 0 (180deg=-0.49) 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=-0.0021) 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 -44:sc= 0.152 USER MOD Single : A 20 GLN : amide:sc= -1.48 X(o=-1.5,f=-1.5) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.15 X(o=-0.15,f=-0.018) USER MOD Single : A 27 LYS NZ :NH3+ -150:sc= 0.0571 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -32.127 26.569 4.866 1.00 0.00 N ATOM 2 CA THR A 1 -30.864 26.126 5.433 1.00 0.00 C ATOM 3 C THR A 1 -31.060 24.832 6.225 1.00 0.00 C ATOM 4 O THR A 1 -30.374 23.841 5.981 1.00 0.00 O ATOM 5 CB THR A 1 -30.295 27.272 6.272 1.00 0.00 C ATOM 6 OG1 THR A 1 -29.887 28.239 5.307 1.00 0.00 O ATOM 7 CG2 THR A 1 -28.998 26.887 6.986 1.00 0.00 C ATOM 0 H1 THR A 1 -31.943 27.196 4.057 1.00 0.00 H new ATOM 0 H2 THR A 1 -32.673 25.743 4.547 1.00 0.00 H new ATOM 0 H3 THR A 1 -32.670 27.085 5.588 1.00 0.00 H new ATOM 0 HA THR A 1 -30.142 25.886 4.652 1.00 0.00 H new ATOM 0 HB THR A 1 -31.035 27.585 7.008 1.00 0.00 H new ATOM 0 HG1 THR A 1 -29.507 29.018 5.765 1.00 0.00 H new ATOM 0 HG21 THR A 1 -28.637 27.736 7.567 1.00 0.00 H new ATOM 0 HG22 THR A 1 -29.185 26.045 7.652 1.00 0.00 H new ATOM 0 HG23 THR A 1 -28.246 26.606 6.248 1.00 0.00 H new ATOM 15 N SER A 2 -31.999 24.884 7.159 1.00 0.00 N ATOM 16 CA SER A 2 -32.294 23.728 7.989 1.00 0.00 C ATOM 17 C SER A 2 -33.287 22.810 7.274 1.00 0.00 C ATOM 18 O SER A 2 -33.458 21.654 7.659 1.00 0.00 O ATOM 19 CB SER A 2 -32.848 24.154 9.349 1.00 0.00 C ATOM 20 OG SER A 2 -31.842 24.727 10.180 1.00 0.00 O ATOM 0 H SER A 2 -32.565 25.708 7.359 1.00 0.00 H new ATOM 0 HA SER A 2 -31.365 23.184 8.160 1.00 0.00 H new ATOM 0 HB2 SER A 2 -33.652 24.876 9.203 1.00 0.00 H new ATOM 0 HB3 SER A 2 -33.283 23.289 9.850 1.00 0.00 H new ATOM 0 HG SER A 2 -32.236 24.988 11.039 1.00 0.00 H new ATOM 26 N SER A 3 -33.918 23.360 6.246 1.00 0.00 N ATOM 27 CA SER A 3 -34.891 22.605 5.475 1.00 0.00 C ATOM 28 C SER A 3 -34.208 21.943 4.277 1.00 0.00 C ATOM 29 O SER A 3 -34.831 21.740 3.236 1.00 0.00 O ATOM 30 CB SER A 3 -36.036 23.503 5.003 1.00 0.00 C ATOM 31 OG SER A 3 -37.307 23.009 5.417 1.00 0.00 O ATOM 0 H SER A 3 -33.774 24.319 5.930 1.00 0.00 H new ATOM 0 HA SER A 3 -35.312 21.833 6.118 1.00 0.00 H new ATOM 0 HB2 SER A 3 -35.893 24.510 5.396 1.00 0.00 H new ATOM 0 HB3 SER A 3 -36.013 23.579 3.916 1.00 0.00 H new ATOM 0 HG SER A 3 -38.012 23.611 5.098 1.00 0.00 H new ATOM 37 N ILE A 4 -32.935 21.623 4.463 1.00 0.00 N ATOM 38 CA ILE A 4 -32.161 20.988 3.411 1.00 0.00 C ATOM 39 C ILE A 4 -31.315 19.864 4.014 1.00 0.00 C ATOM 40 O ILE A 4 -31.471 18.700 3.646 1.00 0.00 O ATOM 41 CB ILE A 4 -31.343 22.029 2.644 1.00 0.00 C ATOM 42 CG1 ILE A 4 -32.236 22.847 1.709 1.00 0.00 C ATOM 43 CG2 ILE A 4 -30.181 21.372 1.898 1.00 0.00 C ATOM 44 CD1 ILE A 4 -31.866 24.331 1.756 1.00 0.00 C ATOM 0 H ILE A 4 -32.421 21.792 5.328 1.00 0.00 H new ATOM 0 HA ILE A 4 -32.822 20.531 2.675 1.00 0.00 H new ATOM 0 HB ILE A 4 -30.911 22.723 3.365 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -32.137 22.476 0.689 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -33.280 22.720 1.994 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -29.616 22.134 1.361 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -29.527 20.871 2.612 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -30.570 20.642 1.188 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -32.516 24.890 1.082 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -31.990 24.705 2.772 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -30.828 24.457 1.447 1.00 0.00 H new ATOM 56 N VAL A 5 -30.439 20.251 4.929 1.00 0.00 N ATOM 57 CA VAL A 5 -29.569 19.291 5.586 1.00 0.00 C ATOM 58 C VAL A 5 -30.381 18.052 5.969 1.00 0.00 C ATOM 59 O VAL A 5 -30.091 16.949 5.510 1.00 0.00 O ATOM 60 CB VAL A 5 -28.876 19.946 6.783 1.00 0.00 C ATOM 61 CG1 VAL A 5 -28.232 18.893 7.687 1.00 0.00 C ATOM 62 CG2 VAL A 5 -27.845 20.978 6.322 1.00 0.00 C ATOM 0 H VAL A 5 -30.313 21.217 5.231 1.00 0.00 H new ATOM 0 HA VAL A 5 -28.779 18.965 4.909 1.00 0.00 H new ATOM 0 HB VAL A 5 -29.635 20.468 7.365 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -27.746 19.385 8.530 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -28.999 18.213 8.057 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -27.491 18.330 7.119 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -27.367 21.429 7.192 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -27.090 20.488 5.706 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -28.342 21.753 5.739 1.00 0.00 H new ATOM 72 N HIS A 6 -31.383 18.276 6.807 1.00 0.00 N ATOM 73 CA HIS A 6 -32.239 17.192 7.257 1.00 0.00 C ATOM 74 C HIS A 6 -32.585 16.286 6.074 1.00 0.00 C ATOM 75 O HIS A 6 -32.373 15.076 6.131 1.00 0.00 O ATOM 76 CB HIS A 6 -33.479 17.738 7.968 1.00 0.00 C ATOM 77 CG HIS A 6 -34.100 16.772 8.948 1.00 0.00 C ATOM 78 ND1 HIS A 6 -33.540 16.491 10.182 1.00 0.00 N ATOM 79 CD2 HIS A 6 -35.239 16.026 8.864 1.00 0.00 C ATOM 80 CE1 HIS A 6 -34.314 15.614 10.803 1.00 0.00 C ATOM 81 NE2 HIS A 6 -35.366 15.326 9.984 1.00 0.00 N ATOM 0 H HIS A 6 -31.621 19.193 7.186 1.00 0.00 H new ATOM 0 HA HIS A 6 -31.708 16.586 7.991 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -33.209 18.652 8.496 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -34.224 18.010 7.220 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -35.922 16.008 8.027 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -34.142 15.200 11.785 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -36.125 14.679 10.197 1.00 0.00 H new ATOM 90 N LEU A 7 -33.111 16.907 5.029 1.00 0.00 N ATOM 91 CA LEU A 7 -33.488 16.172 3.834 1.00 0.00 C ATOM 92 C LEU A 7 -32.325 15.277 3.402 1.00 0.00 C ATOM 93 O LEU A 7 -32.432 14.052 3.442 1.00 0.00 O ATOM 94 CB LEU A 7 -33.963 17.132 2.741 1.00 0.00 C ATOM 95 CG LEU A 7 -34.890 16.536 1.680 1.00 0.00 C ATOM 96 CD1 LEU A 7 -35.943 17.553 1.237 1.00 0.00 C ATOM 97 CD2 LEU A 7 -34.088 15.989 0.497 1.00 0.00 C ATOM 0 H LEU A 7 -33.285 17.911 4.985 1.00 0.00 H new ATOM 0 HA LEU A 7 -34.335 15.518 4.042 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -34.478 17.967 3.217 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -33.086 17.542 2.240 1.00 0.00 H new ATOM 0 HG LEU A 7 -35.422 15.695 2.125 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -36.588 17.103 0.483 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -36.543 17.853 2.096 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -35.449 18.429 0.816 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -34.770 15.571 -0.243 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.511 16.796 0.044 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.410 15.210 0.846 1.00 0.00 H new ATOM 109 N CYS A 8 -31.241 15.923 3.000 1.00 0.00 N ATOM 110 CA CYS A 8 -30.059 15.200 2.562 1.00 0.00 C ATOM 111 C CYS A 8 -29.699 14.171 3.635 1.00 0.00 C ATOM 112 O CYS A 8 -29.131 13.123 3.331 1.00 0.00 O ATOM 113 CB CYS A 8 -28.894 16.147 2.267 1.00 0.00 C ATOM 114 SG CYS A 8 -28.760 16.431 0.464 1.00 0.00 S ATOM 0 H CYS A 8 -31.156 16.939 2.968 1.00 0.00 H new ATOM 0 HA CYS A 8 -30.271 14.686 1.624 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -29.046 17.095 2.783 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -27.965 15.723 2.647 1.00 0.00 H new ATOM 0 HG CYS A 8 -27.769 17.238 0.224 1.00 0.00 H new ATOM 120 N ALA A 9 -30.045 14.505 4.870 1.00 0.00 N ATOM 121 CA ALA A 9 -29.766 13.623 5.990 1.00 0.00 C ATOM 122 C ALA A 9 -30.592 12.343 5.844 1.00 0.00 C ATOM 123 O ALA A 9 -30.135 11.260 6.206 1.00 0.00 O ATOM 124 CB ALA A 9 -30.054 14.356 7.302 1.00 0.00 C ATOM 0 H ALA A 9 -30.516 15.375 5.119 1.00 0.00 H new ATOM 0 HA ALA A 9 -28.714 13.337 6.000 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -29.845 13.694 8.142 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -29.421 15.241 7.371 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -31.102 14.656 7.329 1.00 0.00 H new ATOM 130 N ILE A 10 -31.795 12.511 5.314 1.00 0.00 N ATOM 131 CA ILE A 10 -32.689 11.383 5.116 1.00 0.00 C ATOM 132 C ILE A 10 -32.277 10.627 3.851 1.00 0.00 C ATOM 133 O ILE A 10 -32.163 9.402 3.865 1.00 0.00 O ATOM 134 CB ILE A 10 -34.146 11.850 5.106 1.00 0.00 C ATOM 135 CG1 ILE A 10 -34.548 12.421 6.467 1.00 0.00 C ATOM 136 CG2 ILE A 10 -35.080 10.723 4.658 1.00 0.00 C ATOM 137 CD1 ILE A 10 -34.511 11.339 7.548 1.00 0.00 C ATOM 0 H ILE A 10 -32.171 13.411 5.016 1.00 0.00 H new ATOM 0 HA ILE A 10 -32.608 10.682 5.947 1.00 0.00 H new ATOM 0 HB ILE A 10 -34.242 12.656 4.378 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -33.874 13.234 6.738 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -35.550 12.845 6.406 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -36.109 11.081 4.660 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -34.809 10.404 3.652 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -34.988 9.880 5.343 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -34.801 11.771 8.506 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -35.204 10.539 7.286 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -33.502 10.934 7.623 1.00 0.00 H new ATOM 149 N SER A 11 -32.065 11.388 2.787 1.00 0.00 N ATOM 150 CA SER A 11 -31.669 10.805 1.517 1.00 0.00 C ATOM 151 C SER A 11 -30.669 9.671 1.751 1.00 0.00 C ATOM 152 O SER A 11 -31.045 8.500 1.763 1.00 0.00 O ATOM 153 CB SER A 11 -31.065 11.863 0.591 1.00 0.00 C ATOM 154 OG SER A 11 -31.895 12.120 -0.539 1.00 0.00 O ATOM 0 H SER A 11 -32.160 12.404 2.779 1.00 0.00 H new ATOM 0 HA SER A 11 -32.558 10.402 1.033 1.00 0.00 H new ATOM 0 HB2 SER A 11 -30.914 12.788 1.147 1.00 0.00 H new ATOM 0 HB3 SER A 11 -30.084 11.531 0.252 1.00 0.00 H new ATOM 0 HG SER A 11 -31.476 12.802 -1.105 1.00 0.00 H new ATOM 160 N LEU A 12 -29.415 10.059 1.931 1.00 0.00 N ATOM 161 CA LEU A 12 -28.358 9.089 2.164 1.00 0.00 C ATOM 162 C LEU A 12 -28.874 7.994 3.099 1.00 0.00 C ATOM 163 O LEU A 12 -28.697 6.807 2.829 1.00 0.00 O ATOM 164 CB LEU A 12 -27.094 9.786 2.672 1.00 0.00 C ATOM 165 CG LEU A 12 -27.286 10.759 3.837 1.00 0.00 C ATOM 166 CD1 LEU A 12 -26.832 10.132 5.156 1.00 0.00 C ATOM 167 CD2 LEU A 12 -26.582 12.089 3.562 1.00 0.00 C ATOM 0 H LEU A 12 -29.107 11.031 1.920 1.00 0.00 H new ATOM 0 HA LEU A 12 -28.074 8.604 1.230 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -26.379 9.022 2.977 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -26.644 10.329 1.841 1.00 0.00 H new ATOM 0 HG LEU A 12 -28.351 10.972 3.932 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -26.979 10.845 5.967 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -27.417 9.233 5.352 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -25.776 9.871 5.090 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -26.734 12.762 4.405 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -25.515 11.914 3.425 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -26.995 12.539 2.659 1.00 0.00 H new ATOM 179 N ASP A 13 -29.502 8.431 4.181 1.00 0.00 N ATOM 180 CA ASP A 13 -30.045 7.502 5.158 1.00 0.00 C ATOM 181 C ASP A 13 -30.766 6.366 4.429 1.00 0.00 C ATOM 182 O ASP A 13 -30.526 5.193 4.710 1.00 0.00 O ATOM 183 CB ASP A 13 -31.057 8.194 6.073 1.00 0.00 C ATOM 184 CG ASP A 13 -30.855 7.943 7.568 1.00 0.00 C ATOM 185 OD1 ASP A 13 -29.781 8.339 8.070 1.00 0.00 O ATOM 186 OD2 ASP A 13 -31.779 7.360 8.176 1.00 0.00 O ATOM 0 H ASP A 13 -29.647 9.416 4.403 1.00 0.00 H new ATOM 0 HA ASP A 13 -29.218 7.122 5.758 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -31.013 9.268 5.891 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -32.059 7.864 5.797 1.00 0.00 H new ATOM 191 N ARG A 14 -31.635 6.755 3.508 1.00 0.00 N ATOM 192 CA ARG A 14 -32.393 5.783 2.737 1.00 0.00 C ATOM 193 C ARG A 14 -31.489 4.625 2.308 1.00 0.00 C ATOM 194 O ARG A 14 -31.811 3.462 2.544 1.00 0.00 O ATOM 195 CB ARG A 14 -33.010 6.427 1.494 1.00 0.00 C ATOM 196 CG ARG A 14 -34.411 5.874 1.228 1.00 0.00 C ATOM 197 CD ARG A 14 -35.084 6.618 0.073 1.00 0.00 C ATOM 198 NE ARG A 14 -36.553 6.448 0.149 1.00 0.00 N ATOM 199 CZ ARG A 14 -37.206 5.359 -0.278 1.00 0.00 C ATOM 200 NH1 ARG A 14 -36.526 4.336 -0.813 1.00 0.00 N ATOM 201 NH2 ARG A 14 -38.540 5.292 -0.169 1.00 0.00 N ATOM 0 H ARG A 14 -31.831 7.729 3.278 1.00 0.00 H new ATOM 0 HA ARG A 14 -33.194 5.407 3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -33.061 7.508 1.627 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -32.372 6.242 0.630 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -34.348 4.811 0.993 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -35.019 5.966 2.128 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -34.830 7.677 0.114 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -34.714 6.238 -0.880 1.00 0.00 H new ATOM 0 HE ARG A 14 -37.102 7.208 0.552 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -35.511 4.386 -0.895 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -37.024 3.507 -1.138 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -39.058 6.070 0.239 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -39.037 4.463 -0.494 1.00 0.00 H new ATOM 215 N TYR A 15 -30.376 4.985 1.685 1.00 0.00 N ATOM 216 CA TYR A 15 -29.424 3.990 1.220 1.00 0.00 C ATOM 217 C TYR A 15 -28.615 3.420 2.387 1.00 0.00 C ATOM 218 O TYR A 15 -28.289 2.233 2.400 1.00 0.00 O ATOM 219 CB TYR A 15 -28.477 4.724 0.269 1.00 0.00 C ATOM 220 CG TYR A 15 -29.181 5.399 -0.910 1.00 0.00 C ATOM 221 CD1 TYR A 15 -29.580 4.648 -1.997 1.00 0.00 C ATOM 222 CD2 TYR A 15 -29.415 6.759 -0.888 1.00 0.00 C ATOM 223 CE1 TYR A 15 -30.242 5.283 -3.107 1.00 0.00 C ATOM 224 CE2 TYR A 15 -30.077 7.394 -1.998 1.00 0.00 C ATOM 225 CZ TYR A 15 -30.457 6.625 -3.053 1.00 0.00 C ATOM 226 OH TYR A 15 -31.082 7.225 -4.101 1.00 0.00 O ATOM 0 H TYR A 15 -30.112 5.951 1.492 1.00 0.00 H new ATOM 0 HA TYR A 15 -29.940 3.160 0.737 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -27.927 5.479 0.831 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -27.744 4.015 -0.116 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -29.396 3.584 -2.015 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -29.102 7.347 -0.038 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -30.561 4.707 -3.963 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -30.267 8.457 -1.993 1.00 0.00 H new ATOM 0 HH TYR A 15 -31.169 8.185 -3.924 1.00 0.00 H new ATOM 236 N TRP A 16 -28.313 4.291 3.338 1.00 0.00 N ATOM 237 CA TRP A 16 -27.547 3.889 4.506 1.00 0.00 C ATOM 238 C TRP A 16 -28.111 2.557 5.005 1.00 0.00 C ATOM 239 O TRP A 16 -27.382 1.573 5.116 1.00 0.00 O ATOM 240 CB TRP A 16 -27.563 4.983 5.575 1.00 0.00 C ATOM 241 CG TRP A 16 -26.845 4.598 6.870 1.00 0.00 C ATOM 242 CD1 TRP A 16 -27.329 4.618 8.119 1.00 0.00 C ATOM 243 CD2 TRP A 16 -25.484 4.133 6.993 1.00 0.00 C ATOM 244 NE1 TRP A 16 -26.384 4.201 9.034 1.00 0.00 N ATOM 245 CE2 TRP A 16 -25.227 3.896 8.328 1.00 0.00 C ATOM 246 CE3 TRP A 16 -24.503 3.919 6.008 1.00 0.00 C ATOM 247 CZ2 TRP A 16 -23.993 3.433 8.800 1.00 0.00 C ATOM 248 CZ3 TRP A 16 -23.276 3.456 6.497 1.00 0.00 C ATOM 249 CH2 TRP A 16 -23.001 3.213 7.838 1.00 0.00 C ATOM 0 H TRP A 16 -28.585 5.274 3.324 1.00 0.00 H new ATOM 0 HA TRP A 16 -26.497 3.748 4.249 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -27.099 5.881 5.168 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -28.598 5.235 5.807 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -28.333 4.922 8.377 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -26.512 4.130 10.043 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -24.682 4.098 4.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -23.816 3.255 9.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -22.487 3.275 5.782 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -22.026 2.856 8.136 1.00 0.00 H new ATOM 260 N SER A 17 -29.405 2.570 5.293 1.00 0.00 N ATOM 261 CA SER A 17 -30.075 1.375 5.778 1.00 0.00 C ATOM 262 C SER A 17 -29.924 0.242 4.762 1.00 0.00 C ATOM 263 O SER A 17 -29.611 -0.890 5.131 1.00 0.00 O ATOM 264 CB SER A 17 -31.555 1.648 6.054 1.00 0.00 C ATOM 265 OG SER A 17 -31.847 1.648 7.448 1.00 0.00 O ATOM 0 H SER A 17 -30.006 3.389 5.200 1.00 0.00 H new ATOM 0 HA SER A 17 -29.607 1.077 6.716 1.00 0.00 H new ATOM 0 HB2 SER A 17 -31.832 2.611 5.626 1.00 0.00 H new ATOM 0 HB3 SER A 17 -32.162 0.892 5.557 1.00 0.00 H new ATOM 0 HG SER A 17 -32.801 1.828 7.582 1.00 0.00 H new ATOM 271 N ILE A 18 -30.152 0.584 3.503 1.00 0.00 N ATOM 272 CA ILE A 18 -30.046 -0.391 2.431 1.00 0.00 C ATOM 273 C ILE A 18 -28.706 -1.122 2.544 1.00 0.00 C ATOM 274 O ILE A 18 -28.670 -2.318 2.833 1.00 0.00 O ATOM 275 CB ILE A 18 -30.268 0.278 1.074 1.00 0.00 C ATOM 276 CG1 ILE A 18 -31.703 0.792 0.944 1.00 0.00 C ATOM 277 CG2 ILE A 18 -29.890 -0.664 -0.071 1.00 0.00 C ATOM 278 CD1 ILE A 18 -31.831 1.773 -0.223 1.00 0.00 C ATOM 0 H ILE A 18 -30.410 1.523 3.201 1.00 0.00 H new ATOM 0 HA ILE A 18 -30.830 -1.143 2.521 1.00 0.00 H new ATOM 0 HB ILE A 18 -29.609 1.144 1.009 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -32.382 -0.048 0.794 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -32.003 1.282 1.870 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -30.058 -0.163 -1.025 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -28.838 -0.938 0.015 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -30.504 -1.563 -0.020 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -32.861 2.123 -0.293 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -31.169 2.623 -0.058 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -31.554 1.273 -1.151 1.00 0.00 H new ATOM 290 N THR A 19 -27.638 -0.374 2.311 1.00 0.00 N ATOM 291 CA THR A 19 -26.300 -0.936 2.383 1.00 0.00 C ATOM 292 C THR A 19 -26.169 -1.844 3.608 1.00 0.00 C ATOM 293 O THR A 19 -25.663 -2.961 3.506 1.00 0.00 O ATOM 294 CB THR A 19 -25.300 0.221 2.375 1.00 0.00 C ATOM 295 OG1 THR A 19 -25.605 0.952 3.560 1.00 0.00 O ATOM 296 CG2 THR A 19 -25.566 1.217 1.245 1.00 0.00 C ATOM 0 H THR A 19 -27.672 0.617 2.072 1.00 0.00 H new ATOM 0 HA THR A 19 -26.091 -1.571 1.522 1.00 0.00 H new ATOM 0 HB THR A 19 -24.289 -0.175 2.280 1.00 0.00 H new ATOM 0 HG1 THR A 19 -26.577 1.047 3.645 1.00 0.00 H new ATOM 0 HG21 THR A 19 -24.828 2.018 1.285 1.00 0.00 H new ATOM 0 HG22 THR A 19 -25.495 0.706 0.285 1.00 0.00 H new ATOM 0 HG23 THR A 19 -26.565 1.638 1.359 1.00 0.00 H new ATOM 304 N GLN A 20 -26.633 -1.331 4.738 1.00 0.00 N ATOM 305 CA GLN A 20 -26.573 -2.082 5.981 1.00 0.00 C ATOM 306 C GLN A 20 -27.711 -3.103 6.039 1.00 0.00 C ATOM 307 O GLN A 20 -28.490 -3.117 6.990 1.00 0.00 O ATOM 308 CB GLN A 20 -26.615 -1.145 7.189 1.00 0.00 C ATOM 309 CG GLN A 20 -25.205 -0.848 7.702 1.00 0.00 C ATOM 310 CD GLN A 20 -25.246 0.101 8.901 1.00 0.00 C ATOM 311 OE1 GLN A 20 -26.294 0.416 9.441 1.00 0.00 O ATOM 312 NE2 GLN A 20 -24.050 0.538 9.287 1.00 0.00 N ATOM 0 H GLN A 20 -27.052 -0.405 4.819 1.00 0.00 H new ATOM 0 HA GLN A 20 -25.626 -2.621 6.013 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -27.109 -0.213 6.914 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -27.207 -1.598 7.984 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -24.714 -1.779 7.987 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -24.609 -0.405 6.904 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -23.212 0.235 8.791 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -23.971 1.176 10.079 1.00 0.00 H new ATOM 321 N ALA A 21 -27.770 -3.934 5.008 1.00 0.00 N ATOM 322 CA ALA A 21 -28.800 -4.957 4.930 1.00 0.00 C ATOM 323 C ALA A 21 -28.436 -5.958 3.832 1.00 0.00 C ATOM 324 O ALA A 21 -28.439 -7.166 4.062 1.00 0.00 O ATOM 325 CB ALA A 21 -30.159 -4.296 4.690 1.00 0.00 C ATOM 0 H ALA A 21 -27.122 -3.920 4.220 1.00 0.00 H new ATOM 0 HA ALA A 21 -28.867 -5.507 5.869 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -30.931 -5.063 4.631 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -30.384 -3.617 5.512 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -30.131 -3.737 3.755 1.00 0.00 H new ATOM 331 N ILE A 22 -28.130 -5.418 2.661 1.00 0.00 N ATOM 332 CA ILE A 22 -27.764 -6.249 1.527 1.00 0.00 C ATOM 333 C ILE A 22 -26.612 -7.173 1.927 1.00 0.00 C ATOM 334 O ILE A 22 -26.777 -8.390 1.982 1.00 0.00 O ATOM 335 CB ILE A 22 -27.461 -5.382 0.303 1.00 0.00 C ATOM 336 CG1 ILE A 22 -28.709 -4.625 -0.155 1.00 0.00 C ATOM 337 CG2 ILE A 22 -26.852 -6.219 -0.824 1.00 0.00 C ATOM 338 CD1 ILE A 22 -28.351 -3.545 -1.178 1.00 0.00 C ATOM 0 H ILE A 22 -28.128 -4.415 2.473 1.00 0.00 H new ATOM 0 HA ILE A 22 -28.599 -6.887 1.238 1.00 0.00 H new ATOM 0 HB ILE A 22 -26.719 -4.636 0.587 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -29.422 -5.324 -0.593 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -29.198 -4.168 0.706 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -26.646 -5.579 -1.682 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -25.923 -6.673 -0.479 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -27.552 -7.002 -1.115 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -29.256 -3.022 -1.487 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -27.657 -2.835 -0.729 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -27.885 -4.008 -2.048 1.00 0.00 H new ATOM 350 N GLU A 23 -25.469 -6.558 2.196 1.00 0.00 N ATOM 351 CA GLU A 23 -24.289 -7.309 2.589 1.00 0.00 C ATOM 352 C GLU A 23 -24.306 -7.572 4.096 1.00 0.00 C ATOM 353 O GLU A 23 -23.711 -8.540 4.568 1.00 0.00 O ATOM 354 CB GLU A 23 -23.011 -6.580 2.173 1.00 0.00 C ATOM 355 CG GLU A 23 -21.878 -7.571 1.899 1.00 0.00 C ATOM 356 CD GLU A 23 -21.073 -7.157 0.666 1.00 0.00 C ATOM 357 OE1 GLU A 23 -21.694 -7.074 -0.416 1.00 0.00 O ATOM 358 OE2 GLU A 23 -19.855 -6.932 0.833 1.00 0.00 O ATOM 0 H GLU A 23 -25.335 -5.548 2.149 1.00 0.00 H new ATOM 0 HA GLU A 23 -24.304 -8.269 2.072 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -23.202 -5.985 1.280 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -22.711 -5.888 2.959 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -21.220 -7.625 2.766 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -22.291 -8.569 1.750 1.00 0.00 H new ATOM 365 N TYR A 24 -24.992 -6.692 4.811 1.00 0.00 N ATOM 366 CA TYR A 24 -25.094 -6.817 6.255 1.00 0.00 C ATOM 367 C TYR A 24 -25.921 -8.044 6.643 1.00 0.00 C ATOM 368 O TYR A 24 -25.768 -8.579 7.740 1.00 0.00 O ATOM 369 CB TYR A 24 -25.816 -5.557 6.737 1.00 0.00 C ATOM 370 CG TYR A 24 -25.820 -5.386 8.257 1.00 0.00 C ATOM 371 CD1 TYR A 24 -24.753 -4.775 8.886 1.00 0.00 C ATOM 372 CD2 TYR A 24 -26.890 -5.841 9.000 1.00 0.00 C ATOM 373 CE1 TYR A 24 -24.757 -4.614 10.317 1.00 0.00 C ATOM 374 CE2 TYR A 24 -26.893 -5.680 10.431 1.00 0.00 C ATOM 375 CZ TYR A 24 -25.827 -5.074 11.019 1.00 0.00 C ATOM 376 OH TYR A 24 -25.830 -4.922 12.370 1.00 0.00 O ATOM 0 H TYR A 24 -25.483 -5.889 4.417 1.00 0.00 H new ATOM 0 HA TYR A 24 -24.106 -6.930 6.701 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -25.344 -4.685 6.285 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -26.846 -5.582 6.382 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -23.916 -4.418 8.305 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -27.725 -6.318 8.508 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -23.929 -4.139 10.821 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -27.724 -6.033 11.024 1.00 0.00 H new ATOM 0 HH TYR A 24 -26.657 -5.296 12.739 1.00 0.00 H new ATOM 386 N ASN A 25 -26.779 -8.456 5.720 1.00 0.00 N ATOM 387 CA ASN A 25 -27.630 -9.610 5.952 1.00 0.00 C ATOM 388 C ASN A 25 -27.668 -10.472 4.688 1.00 0.00 C ATOM 389 O ASN A 25 -28.648 -10.446 3.945 1.00 0.00 O ATOM 390 CB ASN A 25 -29.063 -9.182 6.276 1.00 0.00 C ATOM 391 CG ASN A 25 -29.751 -10.208 7.178 1.00 0.00 C ATOM 392 OD1 ASN A 25 -30.734 -10.832 6.815 1.00 0.00 O ATOM 393 ND2 ASN A 25 -29.181 -10.346 8.372 1.00 0.00 N ATOM 0 H ASN A 25 -26.902 -8.011 4.811 1.00 0.00 H new ATOM 0 HA ASN A 25 -27.221 -10.167 6.795 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -29.053 -8.209 6.767 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -29.630 -9.067 5.352 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -29.566 -11.006 9.048 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -28.359 -9.792 8.612 1.00 0.00 H new ATOM 400 N LEU A 26 -26.590 -11.215 4.484 1.00 0.00 N ATOM 401 CA LEU A 26 -26.488 -12.083 3.324 1.00 0.00 C ATOM 402 C LEU A 26 -25.923 -13.438 3.754 1.00 0.00 C ATOM 403 O LEU A 26 -26.579 -14.466 3.595 1.00 0.00 O ATOM 404 CB LEU A 26 -25.681 -11.403 2.216 1.00 0.00 C ATOM 405 CG LEU A 26 -25.360 -12.266 0.994 1.00 0.00 C ATOM 406 CD1 LEU A 26 -25.883 -11.616 -0.289 1.00 0.00 C ATOM 407 CD2 LEU A 26 -23.863 -12.569 0.913 1.00 0.00 C ATOM 0 H LEU A 26 -25.780 -11.233 5.103 1.00 0.00 H new ATOM 0 HA LEU A 26 -27.474 -12.270 2.900 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -26.231 -10.524 1.881 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -24.743 -11.049 2.642 1.00 0.00 H new ATOM 0 HG LEU A 26 -25.875 -13.220 1.106 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -25.642 -12.250 -1.142 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -26.964 -11.495 -0.221 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -25.416 -10.640 -0.419 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -23.663 -13.184 0.035 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -23.306 -11.635 0.836 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -23.551 -13.105 1.810 1.00 0.00 H new ATOM 419 N LYS A 27 -24.712 -13.395 4.289 1.00 0.00 N ATOM 420 CA LYS A 27 -24.051 -14.607 4.743 1.00 0.00 C ATOM 421 C LYS A 27 -23.431 -14.360 6.119 1.00 0.00 C ATOM 422 O LYS A 27 -22.217 -14.199 6.237 1.00 0.00 O ATOM 423 CB LYS A 27 -23.049 -15.096 3.695 1.00 0.00 C ATOM 424 CG LYS A 27 -23.011 -16.624 3.643 1.00 0.00 C ATOM 425 CD LYS A 27 -22.248 -17.195 4.840 1.00 0.00 C ATOM 426 CE LYS A 27 -20.755 -17.319 4.530 1.00 0.00 C ATOM 427 NZ LYS A 27 -19.965 -16.448 5.428 1.00 0.00 N ATOM 0 H LYS A 27 -24.171 -12.540 4.418 1.00 0.00 H new ATOM 0 HA LYS A 27 -24.774 -15.414 4.859 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -23.321 -14.702 2.716 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -22.056 -14.712 3.929 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -24.028 -17.016 3.635 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -22.537 -16.948 2.717 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -22.391 -16.551 5.708 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -22.652 -18.174 5.100 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -20.438 -18.355 4.648 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -20.569 -17.045 3.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -19.101 -16.137 4.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -20.531 -15.617 5.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -19.706 -16.977 6.285 1.00 0.00 H new